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 1gxs_1_D DATA FIRST_RESID 283 DATA SEQUENCE LPPYDPCAVF NSINYLNLPE VQTALHANVS GIVEYPWTVC SNTIFDQWGQ DATA SEQUENCE AADDLLPVYR ELIQAGLRVW VYSGDTDSVV PVSSTRRSLA ALELPVKTSW DATA SEQUENCE YPWYMAPTER EVGGWSVQYE GLTYVTVRGA GHLVPVHRPA QAFLLFKQFL DATA SEQUENCE KGEPMPAE 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 283 L HA 0.000 nan 4.340 nan 0.000 0.249 283 L C 0.000 176.870 176.870 0.001 0.000 1.165 283 L CA 0.000 54.834 54.840 -0.010 0.000 0.813 283 L CB 0.000 42.055 42.059 -0.007 0.000 0.961 284 P HA 0.342 nan 4.420 nan 0.000 0.267 284 P C -2.543 174.770 177.300 0.022 0.000 1.201 284 P CA -0.661 62.440 63.100 0.003 0.000 0.775 284 P CB -0.393 31.300 31.700 -0.012 0.000 0.854 285 P HA 0.059 nan 4.420 nan 0.000 0.272 285 P C -0.455 176.899 177.300 0.090 0.000 1.240 285 P CA -0.390 62.755 63.100 0.075 0.000 0.791 285 P CB 0.070 31.812 31.700 0.071 0.000 0.978 286 Y N 1.427 121.733 120.300 0.010 0.000 2.895 286 Y HA 0.014 4.565 4.550 0.000 0.000 0.334 286 Y C 0.110 176.019 175.900 0.016 0.000 1.261 286 Y CA 0.491 58.595 58.100 0.007 0.000 1.560 286 Y CB -0.272 38.212 38.460 0.039 0.000 1.253 286 Y HN 0.256 nan 8.280 nan 0.000 0.582 287 D N 8.665 128.664 120.400 -0.668 0.000 2.549 287 D HA 0.291 4.931 4.640 0.001 0.000 0.251 287 D C -1.999 173.810 176.300 -0.818 0.000 1.153 287 D CA -2.320 51.352 54.000 -0.545 0.000 0.861 287 D CB 1.711 42.369 40.800 -0.237 0.000 1.207 287 D HN 0.377 nan 8.370 nan 0.000 0.543 288 P HA -0.028 nan 4.420 nan 0.000 0.225 288 P C 0.656 177.900 177.300 -0.093 0.000 1.148 288 P CA 0.353 63.247 63.100 -0.345 0.000 0.779 288 P CB 0.236 31.895 31.700 -0.069 0.000 0.780 289 C N -0.687 118.584 119.300 -0.049 0.000 2.780 289 C HA 0.486 4.946 4.460 0.001 0.000 0.287 289 C C 2.531 177.613 174.990 0.154 0.000 1.288 289 C CA 0.150 59.257 59.018 0.148 0.000 1.713 289 C CB -1.617 26.204 27.740 0.136 0.000 1.955 289 C HN 0.242 nan 8.230 nan 0.000 0.613 290 A N 1.193 124.013 122.820 -0.001 0.000 2.067 290 A HA -0.039 4.281 4.320 0.001 0.000 0.219 290 A C 2.184 179.774 177.584 0.011 0.000 1.158 290 A CA 1.910 53.947 52.037 -0.000 0.000 0.661 290 A CB -0.467 18.499 19.000 -0.056 0.000 0.801 290 A HN 0.461 nan 8.150 nan 0.000 0.452 291 V N -2.061 117.822 119.914 -0.053 0.000 2.277 291 V HA -0.356 3.764 4.120 0.001 0.000 0.253 291 V C 2.209 178.222 176.094 -0.135 0.000 1.067 291 V CA 2.332 64.544 62.300 -0.147 0.000 1.047 291 V CB -1.629 29.962 31.823 -0.388 0.000 0.649 291 V HN 0.481 nan 8.190 nan 0.000 0.447 292 F N 1.821 121.795 119.950 0.039 0.000 2.269 292 F HA -0.086 4.441 4.527 0.000 0.000 0.301 292 F C 2.234 178.068 175.800 0.058 0.000 1.082 292 F CA 1.859 59.889 58.000 0.050 0.000 1.360 292 F CB -1.116 37.898 39.000 0.025 0.000 1.041 292 F HN 0.250 nan 8.300 nan 0.000 0.512 293 N N -0.745 118.062 118.700 0.179 0.000 2.244 293 N HA -0.133 4.607 4.740 0.001 0.000 0.183 293 N C 1.805 177.378 175.510 0.106 0.000 1.016 293 N CA 1.113 54.233 53.050 0.117 0.000 0.866 293 N CB -0.227 38.290 38.487 0.049 0.000 0.980 293 N HN 0.092 nan 8.380 nan 0.000 0.430 294 S N 0.647 116.398 115.700 0.086 0.000 2.395 294 S HA 0.050 4.521 4.470 0.001 0.000 0.225 294 S C 1.868 176.545 174.600 0.129 0.000 1.027 294 S CA 0.416 58.657 58.200 0.068 0.000 0.965 294 S CB -0.003 63.228 63.200 0.052 0.000 0.812 294 S HN 0.218 nan 8.310 nan 0.000 0.482 295 I N 2.560 123.279 120.570 0.249 0.000 2.208 295 I HA -0.189 3.981 4.170 0.001 0.000 0.245 295 I C 2.211 178.477 176.117 0.248 0.000 1.097 295 I CA 1.402 62.916 61.300 0.357 0.000 1.363 295 I CB -1.577 36.565 38.000 0.236 0.000 1.051 295 I HN 0.325 nan 8.210 nan 0.000 0.413 296 N N 0.170 118.986 118.700 0.192 0.000 2.106 296 N HA -0.252 4.489 4.740 0.001 0.000 0.188 296 N C 2.094 177.668 175.510 0.107 0.000 1.029 296 N CA 1.101 54.239 53.050 0.146 0.000 0.848 296 N CB -0.313 38.260 38.487 0.143 0.000 1.007 296 N HN 0.273 nan 8.380 nan 0.000 0.423 297 Y N -0.014 120.276 120.300 -0.015 0.000 2.242 297 Y HA 0.003 4.553 4.550 0.001 0.000 0.291 297 Y C 1.581 177.411 175.900 -0.116 0.000 1.137 297 Y CA 0.997 59.059 58.100 -0.064 0.000 1.181 297 Y CB -0.183 38.226 38.460 -0.085 0.000 0.989 297 Y HN 0.104 nan 8.280 nan 0.000 0.527 298 L N 0.679 121.804 121.223 -0.163 0.000 2.478 298 L HA -0.072 4.269 4.340 0.001 0.000 0.223 298 L C 1.212 177.970 176.870 -0.188 0.000 1.140 298 L CA 1.199 55.819 54.840 -0.366 0.000 0.842 298 L CB -0.746 40.790 42.059 -0.871 0.000 0.953 298 L HN 0.308 nan 8.230 nan 0.000 0.452 299 N N -0.814 117.865 118.700 -0.036 0.000 2.270 299 N HA 0.067 4.808 4.740 0.001 0.000 0.198 299 N C -0.058 175.426 175.510 -0.042 0.000 1.117 299 N CA -0.137 52.929 53.050 0.027 0.000 0.845 299 N CB 0.686 39.241 38.487 0.114 0.000 0.980 299 N HN 0.110 nan 8.380 nan 0.000 0.486 300 L N 1.637 122.780 121.223 -0.132 0.000 2.367 300 L HA 0.219 4.559 4.340 0.001 0.000 0.275 300 L C -1.252 175.535 176.870 -0.139 0.000 1.129 300 L CA -1.490 53.264 54.840 -0.142 0.000 0.839 300 L CB 0.921 42.839 42.059 -0.234 0.000 1.133 300 L HN -0.106 nan 8.230 nan 0.000 0.453 301 P HA -0.111 nan 4.420 nan 0.000 0.217 301 P C 0.824 178.071 177.300 -0.088 0.000 1.151 301 P CA 0.938 63.995 63.100 -0.072 0.000 0.828 301 P CB 0.397 32.071 31.700 -0.044 0.000 0.788 302 E N -0.734 119.406 120.200 -0.099 0.000 2.204 302 E HA -0.100 4.250 4.350 0.001 0.000 0.195 302 E C 1.883 178.400 176.600 -0.138 0.000 0.990 302 E CA 0.814 57.156 56.400 -0.096 0.000 0.821 302 E CB -1.269 28.380 29.700 -0.085 0.000 0.750 302 E HN 0.088 nan 8.360 nan 0.000 0.477 303 V N 1.057 120.837 119.914 -0.223 0.000 2.407 303 V HA -0.221 3.900 4.120 0.001 0.000 0.245 303 V C 2.184 178.149 176.094 -0.215 0.000 1.041 303 V CA 1.673 63.791 62.300 -0.302 0.000 1.040 303 V CB -0.508 30.944 31.823 -0.618 0.000 0.671 303 V HN 0.256 nan 8.190 nan 0.000 0.455 304 Q N -0.253 119.443 119.800 -0.174 0.000 2.124 304 Q HA -0.179 4.161 4.340 0.001 0.000 0.202 304 Q C 2.323 178.277 176.000 -0.076 0.000 0.977 304 Q CA 1.989 57.724 55.803 -0.114 0.000 0.850 304 Q CB -0.459 28.233 28.738 -0.076 0.000 0.901 304 Q HN 0.614 nan 8.270 nan 0.000 0.429 305 T N 1.284 115.799 114.554 -0.066 0.000 2.622 305 T HA -0.193 4.157 4.350 0.001 0.000 0.266 305 T C 1.973 176.639 174.700 -0.056 0.000 1.047 305 T CA 1.507 63.590 62.100 -0.029 0.000 1.159 305 T CB -0.374 68.479 68.868 -0.025 0.000 0.863 305 T HN 0.434 nan 8.240 nan 0.000 0.422 306 A N 0.822 123.575 122.820 -0.112 0.000 1.978 306 A HA -0.019 4.301 4.320 0.001 0.000 0.220 306 A C 2.095 179.456 177.584 -0.373 0.000 1.170 306 A CA 1.207 53.138 52.037 -0.176 0.000 0.636 306 A CB -0.633 18.293 19.000 -0.124 0.000 0.810 306 A HN 0.360 nan 8.150 nan 0.000 0.448 307 L N -1.204 119.848 121.223 -0.284 0.000 2.492 307 L HA 0.082 4.422 4.340 0.001 0.000 0.223 307 L C 0.399 177.107 176.870 -0.269 0.000 1.132 307 L CA 1.308 55.977 54.840 -0.286 0.000 0.850 307 L CB -1.282 40.684 42.059 -0.155 0.000 0.966 307 L HN 0.722 nan 8.230 nan 0.000 0.454 308 H N -2.410 116.647 119.070 -0.021 0.000 2.839 308 H HA -0.120 4.436 4.556 0.001 0.000 0.298 308 H C 0.449 175.773 175.328 -0.007 0.000 1.224 308 H CA 0.075 56.115 56.048 -0.012 0.000 1.144 308 H CB -1.773 27.986 29.762 -0.005 0.000 1.372 308 H HN 0.401 nan 8.280 nan 0.000 0.408 309 A N 0.853 123.703 122.820 0.050 0.000 2.325 309 A HA 0.537 4.857 4.320 0.001 0.000 0.333 309 A C 0.935 178.537 177.584 0.030 0.000 1.155 309 A CA -0.017 52.042 52.037 0.037 0.000 0.814 309 A CB 0.770 19.772 19.000 0.004 0.000 1.206 309 A HN 0.519 nan 8.150 nan 0.000 0.482 310 N N 0.080 118.800 118.700 0.032 0.000 2.705 310 N HA -0.153 4.588 4.740 0.001 0.000 0.255 310 N C -0.027 175.486 175.510 0.005 0.000 1.008 310 N CA 0.857 53.914 53.050 0.011 0.000 0.742 310 N CB -1.774 36.717 38.487 0.007 0.000 0.906 310 N HN 1.428 nan 8.380 nan 0.000 0.541 311 V N -1.276 118.646 119.914 0.014 0.000 2.584 311 V HA 0.157 4.278 4.120 0.001 0.000 0.303 311 V C 1.343 177.437 176.094 -0.001 0.000 1.035 311 V CA 0.247 62.554 62.300 0.012 0.000 1.172 311 V CB 0.484 32.315 31.823 0.014 0.000 0.896 311 V HN 0.595 nan 8.190 nan 0.000 0.486 312 S N 2.823 118.521 115.700 -0.003 0.000 3.561 312 S HA -0.184 4.286 4.470 0.001 0.000 0.318 312 S C 1.458 176.049 174.600 -0.014 0.000 1.181 312 S CA 1.433 59.629 58.200 -0.007 0.000 0.916 312 S CB -1.756 61.439 63.200 -0.007 0.000 0.966 312 S HN 2.806 nan 8.310 nan 0.000 0.550 313 G N 0.317 109.106 108.800 -0.018 0.000 2.225 313 G HA2 -0.355 3.605 3.960 0.001 0.000 0.267 313 G HA3 -0.355 3.605 3.960 0.001 0.000 0.267 313 G C 0.626 175.499 174.900 -0.044 0.000 1.024 313 G CA 0.295 45.378 45.100 -0.029 0.000 0.784 313 G HN 0.588 nan 8.290 nan 0.000 0.507 314 I N -0.367 120.179 120.570 -0.040 0.000 2.399 314 I HA -0.078 4.092 4.170 0.001 0.000 0.254 314 I C 1.807 177.868 176.117 -0.093 0.000 1.146 314 I CA 1.944 63.215 61.300 -0.048 0.000 1.412 314 I CB -0.642 37.341 38.000 -0.028 0.000 1.076 314 I HN 0.437 nan 8.210 nan 0.000 0.432 315 V N 0.845 120.667 119.914 -0.152 0.000 2.384 315 V HA 0.184 4.305 4.120 0.001 0.000 0.287 315 V C 1.144 177.015 176.094 -0.372 0.000 1.020 315 V CA -0.522 61.582 62.300 -0.325 0.000 0.850 315 V CB 1.555 33.130 31.823 -0.414 0.000 0.987 315 V HN 0.448 nan 8.190 nan 0.000 0.436 316 E N 5.893 125.883 120.200 -0.349 0.000 2.033 316 E HA -0.186 4.165 4.350 0.001 0.000 0.199 316 E C 0.259 176.770 176.600 -0.149 0.000 1.011 316 E CA 1.801 58.096 56.400 -0.175 0.000 0.815 316 E CB -0.662 29.020 29.700 -0.031 0.000 0.755 316 E HN 0.887 nan 8.360 nan 0.000 0.451 317 Y N 1.417 121.725 120.300 0.014 0.000 2.326 317 Y HA 0.403 4.953 4.550 0.000 0.000 0.333 317 Y C -1.969 173.942 175.900 0.019 0.000 1.240 317 Y CA -3.542 54.562 58.100 0.008 0.000 1.365 317 Y CB -0.702 37.753 38.460 -0.009 0.000 1.289 317 Y HN -0.086 nan 8.280 nan 0.000 0.548 318 P HA -0.045 nan 4.420 nan 0.000 0.273 318 P C -1.109 176.307 177.300 0.193 0.000 1.250 318 P CA -0.542 62.650 63.100 0.153 0.000 0.793 318 P CB 0.637 32.413 31.700 0.127 0.000 1.011 319 W N 0.997 122.349 121.300 0.088 0.000 2.303 319 W HA 0.342 5.003 4.660 0.000 0.000 0.318 319 W C -0.085 176.479 176.519 0.074 0.000 1.362 319 W CA 0.943 58.341 57.345 0.088 0.000 1.234 319 W CB 0.479 29.966 29.460 0.045 0.000 1.248 319 W HN 0.278 nan 8.180 nan 0.000 0.546 320 T N 4.149 118.108 114.554 -0.991 0.000 2.883 320 T HA 0.257 4.607 4.350 0.001 0.000 0.296 320 T C 0.836 174.671 174.700 -1.442 0.000 1.117 320 T CA -0.216 61.309 62.100 -0.957 0.000 1.006 320 T CB 0.992 69.618 68.868 -0.404 0.000 1.191 320 T HN 0.448 nan 8.240 nan 0.000 0.508 321 V N -0.292 119.106 119.914 -0.860 0.000 2.358 321 V HA 0.175 4.295 4.120 0.001 0.000 0.246 321 V C 0.893 176.804 176.094 -0.306 0.000 1.047 321 V CA 0.778 62.802 62.300 -0.460 0.000 1.035 321 V CB -0.941 30.803 31.823 -0.132 0.000 0.658 321 V HN 0.782 nan 8.190 nan 0.000 0.452 322 C N -0.131 118.999 119.300 -0.284 0.000 2.797 322 C HA 0.716 5.176 4.460 0.001 0.000 0.306 322 C C 0.143 175.020 174.990 -0.187 0.000 1.207 322 C CA -0.366 58.538 59.018 -0.190 0.000 1.507 322 C CB 1.500 29.144 27.740 -0.160 0.000 2.028 322 C HN 0.515 nan 8.230 nan 0.000 0.475 323 S N 1.694 117.320 115.700 -0.124 0.000 2.433 323 S HA 0.261 4.731 4.470 0.001 0.000 0.310 323 S C 0.752 175.331 174.600 -0.036 0.000 1.097 323 S CA -0.408 57.722 58.200 -0.117 0.000 1.103 323 S CB 0.279 63.409 63.200 -0.116 0.000 0.992 323 S HN 0.723 nan 8.310 nan 0.000 0.469 324 N N 2.921 121.587 118.700 -0.056 0.000 2.331 324 N HA -0.086 4.654 4.740 0.001 0.000 0.180 324 N C 1.978 177.529 175.510 0.068 0.000 1.019 324 N CA 1.621 54.682 53.050 0.017 0.000 0.881 324 N CB -0.509 37.962 38.487 -0.025 0.000 0.972 324 N HN 0.864 nan 8.380 nan 0.000 0.435 325 T N -0.106 114.446 114.554 -0.003 0.000 2.812 325 T HA -0.002 4.348 4.350 0.001 0.000 0.264 325 T C 1.910 176.646 174.700 0.059 0.000 1.042 325 T CA 0.459 62.563 62.100 0.006 0.000 1.140 325 T CB -0.079 68.752 68.868 -0.061 0.000 0.870 325 T HN -0.090 nan 8.240 nan 0.000 0.445 326 I N 0.586 121.204 120.570 0.079 0.000 2.226 326 I HA -0.008 4.162 4.170 0.001 0.000 0.245 326 I C 2.223 178.497 176.117 0.262 0.000 1.100 326 I CA 1.190 62.594 61.300 0.174 0.000 1.374 326 I CB -1.415 36.696 38.000 0.185 0.000 1.057 326 I HN 0.296 nan 8.210 nan 0.000 0.413 327 F N 2.236 122.235 119.950 0.081 0.000 2.113 327 F HA -0.217 4.310 4.527 0.001 0.000 0.297 327 F C 2.217 178.074 175.800 0.096 0.000 1.103 327 F CA 1.700 59.733 58.000 0.054 0.000 1.248 327 F CB -0.158 38.822 39.000 -0.032 0.000 0.999 327 F HN 0.090 nan 8.300 nan 0.000 0.475 328 D N -0.342 120.155 120.400 0.161 0.000 2.224 328 D HA -0.115 4.525 4.640 0.001 0.000 0.205 328 D C 1.628 177.947 176.300 0.031 0.000 0.965 328 D CA 0.986 55.035 54.000 0.082 0.000 0.852 328 D CB -0.335 40.531 40.800 0.110 0.000 0.947 328 D HN 0.496 nan 8.370 nan 0.000 0.494 329 Q N -0.632 119.198 119.800 0.050 0.000 2.280 329 Q HA 0.017 4.358 4.340 0.001 0.000 0.202 329 Q C 0.219 176.219 176.000 0.001 0.000 0.903 329 Q CA -0.338 55.474 55.803 0.015 0.000 0.948 329 Q CB 0.459 29.196 28.738 -0.001 0.000 1.058 329 Q HN 0.299 nan 8.270 nan 0.000 0.493 330 W N 0.878 122.096 121.300 -0.137 0.000 2.266 330 W HA 0.198 4.858 4.660 0.001 0.000 0.317 330 W C 0.386 176.832 176.519 -0.121 0.000 1.310 330 W CA 0.464 57.725 57.345 -0.141 0.000 1.207 330 W CB 0.865 30.194 29.460 -0.219 0.000 1.199 330 W HN 0.174 nan 8.180 nan 0.000 0.544 331 G N 2.953 111.535 108.800 -0.364 0.000 2.992 331 G HA2 -0.089 3.872 3.960 0.001 0.000 0.195 331 G HA3 -0.089 3.872 3.960 0.001 0.000 0.195 331 G C 0.062 174.908 174.900 -0.090 0.000 2.032 331 G CA -0.296 44.683 45.100 -0.202 0.000 0.831 331 G HN 0.444 nan 8.290 nan 0.000 0.647 332 Q N 1.486 121.202 119.800 -0.140 0.000 2.255 332 Q HA 0.420 4.760 4.340 0.001 0.000 0.280 332 Q C -0.965 175.116 176.000 0.134 0.000 1.068 332 Q CA -0.015 55.775 55.803 -0.021 0.000 0.911 332 Q CB 0.603 29.303 28.738 -0.062 0.000 1.157 332 Q HN 0.394 nan 8.270 nan 0.000 0.380 333 A N 3.982 126.906 122.820 0.173 0.000 2.411 333 A HA 0.668 4.989 4.320 0.001 0.000 0.285 333 A C -0.552 177.092 177.584 0.100 0.000 1.129 333 A CA -0.166 51.995 52.037 0.206 0.000 0.736 333 A CB 1.074 20.180 19.000 0.176 0.000 1.186 333 A HN 0.846 nan 8.150 nan 0.000 0.445 334 A N 2.041 124.913 122.820 0.086 0.000 2.520 334 A HA 0.413 4.733 4.320 0.001 0.000 0.235 334 A C 0.872 178.481 177.584 0.042 0.000 1.065 334 A CA 0.552 52.621 52.037 0.054 0.000 0.764 334 A CB 0.175 19.205 19.000 0.050 0.000 1.002 334 A HN 0.928 nan 8.150 nan 0.000 0.502 335 D N -0.141 120.278 120.400 0.032 0.000 2.389 335 D HA 0.090 4.730 4.640 0.001 0.000 0.206 335 D C -0.451 175.865 176.300 0.028 0.000 1.055 335 D CA 0.402 54.418 54.000 0.026 0.000 0.856 335 D CB 0.360 41.172 40.800 0.020 0.000 0.957 335 D HN 0.369 nan 8.370 nan 0.000 0.509 336 D N 0.236 120.656 120.400 0.034 0.000 2.616 336 D HA 0.140 4.780 4.640 0.001 0.000 0.238 336 D C 0.329 176.663 176.300 0.056 0.000 1.354 336 D CA -0.522 53.502 54.000 0.040 0.000 0.970 336 D CB 1.222 42.040 40.800 0.030 0.000 1.369 336 D HN -0.220 nan 8.370 nan 0.000 0.585 337 L N 3.705 124.981 121.223 0.089 0.000 2.592 337 L HA 0.184 4.525 4.340 0.001 0.000 0.227 337 L C 1.997 178.984 176.870 0.194 0.000 1.127 337 L CA 0.277 55.184 54.840 0.112 0.000 0.884 337 L CB -0.374 41.771 42.059 0.143 0.000 1.065 337 L HN 0.566 nan 8.230 nan 0.000 0.457 338 L N 0.525 121.859 121.223 0.184 0.000 2.083 338 L HA -0.145 4.196 4.340 0.001 0.000 0.209 338 L C -0.168 176.792 176.870 0.149 0.000 1.083 338 L CA 1.278 56.239 54.840 0.201 0.000 0.752 338 L CB -1.725 40.377 42.059 0.072 0.000 0.899 338 L HN 0.214 nan 8.230 nan 0.000 0.433 339 P HA -0.121 nan 4.420 nan 0.000 0.219 339 P C 1.855 179.180 177.300 0.041 0.000 1.146 339 P CA 1.020 64.152 63.100 0.053 0.000 0.808 339 P CB 0.077 31.797 31.700 0.033 0.000 0.779 340 V N -1.871 118.053 119.914 0.016 0.000 2.283 340 V HA -0.243 3.877 4.120 0.001 0.000 0.243 340 V C 2.102 178.146 176.094 -0.083 0.000 1.039 340 V CA 1.625 63.888 62.300 -0.062 0.000 1.016 340 V CB -1.500 30.239 31.823 -0.140 0.000 0.650 340 V HN -0.002 nan 8.190 nan 0.000 0.449 341 Y N 0.939 121.252 120.300 0.021 0.000 2.069 341 Y HA -0.277 4.274 4.550 0.001 0.000 0.278 341 Y C 2.778 178.691 175.900 0.021 0.000 1.175 341 Y CA 2.035 60.149 58.100 0.024 0.000 1.134 341 Y CB -0.534 37.930 38.460 0.007 0.000 0.965 341 Y HN 0.097 nan 8.280 nan 0.000 0.498 342 R N -0.210 120.388 120.500 0.164 0.000 2.105 342 R HA -0.213 4.127 4.340 0.001 0.000 0.239 342 R C 2.259 178.600 176.300 0.068 0.000 1.135 342 R CA 1.655 57.812 56.100 0.094 0.000 0.967 342 R CB -0.340 29.998 30.300 0.062 0.000 0.861 342 R HN 0.486 nan 8.270 nan 0.000 0.442 343 E N 0.878 121.107 120.200 0.048 0.000 2.152 343 E HA -0.146 4.205 4.350 0.001 0.000 0.192 343 E C 1.895 178.517 176.600 0.037 0.000 0.983 343 E CA 0.707 57.127 56.400 0.033 0.000 0.818 343 E CB 0.104 29.814 29.700 0.016 0.000 0.758 343 E HN 0.297 nan 8.360 nan 0.000 0.467 344 L N 0.489 121.736 121.223 0.039 0.000 2.109 344 L HA -0.109 4.232 4.340 0.001 0.000 0.207 344 L C 2.489 179.409 176.870 0.084 0.000 1.086 344 L CA 0.633 55.504 54.840 0.051 0.000 0.760 344 L CB -0.241 41.837 42.059 0.032 0.000 0.910 344 L HN 0.186 nan 8.230 nan 0.000 0.437 345 I N -0.448 120.187 120.570 0.108 0.000 2.202 345 I HA -0.305 3.866 4.170 0.001 0.000 0.242 345 I C 2.576 178.741 176.117 0.080 0.000 1.091 345 I CA 1.342 62.709 61.300 0.112 0.000 1.368 345 I CB -0.213 37.858 38.000 0.119 0.000 1.058 345 I HN 0.302 nan 8.210 nan 0.000 0.410 346 Q N 0.313 120.152 119.800 0.065 0.000 2.234 346 Q HA -0.160 4.180 4.340 0.001 0.000 0.206 346 Q C 2.101 178.127 176.000 0.045 0.000 0.980 346 Q CA 1.507 57.340 55.803 0.050 0.000 0.869 346 Q CB -0.188 28.574 28.738 0.041 0.000 0.912 346 Q HN 0.574 nan 8.270 nan 0.000 0.436 347 A N -0.290 122.557 122.820 0.046 0.000 2.238 347 A HA 0.279 4.599 4.320 0.001 0.000 0.208 347 A C 1.385 178.995 177.584 0.043 0.000 1.177 347 A CA 0.712 52.773 52.037 0.039 0.000 0.804 347 A CB -0.228 18.794 19.000 0.036 0.000 0.823 347 A HN 0.430 nan 8.150 nan 0.000 0.482 348 G N -1.218 107.615 108.800 0.055 0.000 2.149 348 G HA2 -0.160 3.800 3.960 0.001 0.000 0.235 348 G HA3 -0.160 3.800 3.960 0.001 0.000 0.235 348 G C -0.132 174.806 174.900 0.064 0.000 1.018 348 G CA 0.111 45.245 45.100 0.057 0.000 0.728 348 G HN 0.268 nan 8.290 nan 0.000 0.508 349 L N 0.035 121.305 121.223 0.078 0.000 2.418 349 L HA 0.480 4.820 4.340 0.001 0.000 0.265 349 L C 1.313 178.258 176.870 0.125 0.000 1.143 349 L CA -0.654 54.238 54.840 0.087 0.000 0.809 349 L CB 0.930 43.044 42.059 0.092 0.000 1.124 349 L HN 0.395 nan 8.230 nan 0.000 0.456 350 R N 1.165 121.734 120.500 0.115 0.000 2.442 350 R HA 0.379 4.720 4.340 0.001 0.000 0.291 350 R C -1.316 175.187 176.300 0.338 0.000 1.069 350 R CA -0.149 56.057 56.100 0.177 0.000 1.022 350 R CB 0.479 30.769 30.300 -0.017 0.000 0.976 350 R HN 0.394 nan 8.270 nan 0.000 0.443 351 V N 5.909 126.105 119.914 0.471 0.000 2.419 351 V HA 0.321 4.442 4.120 0.001 0.000 0.287 351 V C -1.118 175.397 176.094 0.702 0.000 1.017 351 V CA -0.734 61.874 62.300 0.513 0.000 0.844 351 V CB 0.964 33.020 31.823 0.388 0.000 1.011 351 V HN 0.737 nan 8.190 nan 0.000 0.429 352 W N 3.376 124.889 121.300 0.354 0.000 2.689 352 W HA 0.828 5.488 4.660 0.000 0.000 0.340 352 W C -0.569 176.104 176.519 0.255 0.000 1.060 352 W CA -0.998 56.526 57.345 0.298 0.000 1.218 352 W CB 2.011 31.671 29.460 0.334 0.000 1.410 352 W HN 0.263 nan 8.180 nan 0.000 0.528 353 V N 3.749 123.949 119.914 0.477 0.000 2.709 353 V HA 0.541 4.662 4.120 0.001 0.000 0.308 353 V C -1.156 175.266 176.094 0.547 0.000 1.062 353 V CA -1.135 61.418 62.300 0.422 0.000 0.901 353 V CB 1.496 33.495 31.823 0.293 0.000 1.003 353 V HN 0.367 nan 8.190 nan 0.000 0.425 354 Y N 1.288 121.739 120.300 0.252 0.000 2.588 354 Y HA 0.902 5.452 4.550 0.000 0.000 0.343 354 Y C -0.567 175.440 175.900 0.177 0.000 1.065 354 Y CA -1.036 57.163 58.100 0.165 0.000 1.038 354 Y CB 1.866 40.379 38.460 0.087 0.000 1.297 354 Y HN 0.431 nan 8.280 nan 0.000 0.467 355 S N 0.373 116.207 115.700 0.223 0.000 2.599 355 S HA 0.797 5.267 4.470 0.001 0.000 0.287 355 S C -0.439 174.254 174.600 0.155 0.000 1.105 355 S CA -0.561 57.716 58.200 0.129 0.000 0.899 355 S CB 1.804 65.143 63.200 0.231 0.000 1.100 355 S HN 1.175 nan 8.310 nan 0.000 0.482 356 G N 0.421 109.279 108.800 0.096 0.000 2.348 356 G HA2 0.442 4.402 3.960 0.001 0.000 0.312 356 G HA3 0.442 4.402 3.960 0.001 0.000 0.312 356 G C 0.027 174.976 174.900 0.081 0.000 1.126 356 G CA -0.716 44.446 45.100 0.103 0.000 0.865 356 G HN 0.746 nan 8.290 nan 0.000 0.474 357 D N 0.037 120.483 120.400 0.077 0.000 2.340 357 D HA -0.077 4.563 4.640 0.001 0.000 0.220 357 D C 1.719 178.033 176.300 0.024 0.000 1.039 357 D CA 0.645 54.686 54.000 0.068 0.000 0.866 357 D CB 0.071 40.926 40.800 0.092 0.000 0.913 357 D HN 0.362 nan 8.370 nan 0.000 0.523 358 T N -3.526 111.020 114.554 -0.014 0.000 3.145 358 T HA 0.078 4.428 4.350 0.001 0.000 0.255 358 T C 0.250 174.931 174.700 -0.030 0.000 1.039 358 T CA -0.639 61.436 62.100 -0.042 0.000 0.928 358 T CB -0.133 68.674 68.868 -0.101 0.000 1.029 358 T HN -0.080 nan 8.240 nan 0.000 0.554 359 D N 2.137 122.542 120.400 0.010 0.000 2.351 359 D HA 0.221 4.862 4.640 0.001 0.000 0.251 359 D C 1.192 177.519 176.300 0.045 0.000 1.137 359 D CA -0.043 53.987 54.000 0.050 0.000 0.879 359 D CB 1.436 42.304 40.800 0.114 0.000 1.181 359 D HN 0.272 nan 8.370 nan 0.000 0.448 360 S N 1.647 117.366 115.700 0.032 0.000 2.524 360 S HA 0.042 4.513 4.470 0.001 0.000 0.215 360 S C 1.582 176.197 174.600 0.025 0.000 0.986 360 S CA -0.173 58.041 58.200 0.022 0.000 0.911 360 S CB 0.169 63.373 63.200 0.006 0.000 0.805 360 S HN 0.308 nan 8.310 nan 0.000 0.501 361 V N 1.373 121.307 119.914 0.034 0.000 2.302 361 V HA 0.107 4.227 4.120 0.001 0.000 0.243 361 V C 0.855 176.989 176.094 0.066 0.000 1.036 361 V CA 0.923 63.235 62.300 0.019 0.000 1.020 361 V CB -0.311 31.472 31.823 -0.067 0.000 0.657 361 V HN 0.498 nan 8.190 nan 0.000 0.453 362 V N 3.128 123.125 119.914 0.138 0.000 2.289 362 V HA 0.357 4.478 4.120 0.001 0.000 0.272 362 V C -2.400 173.744 176.094 0.083 0.000 1.026 362 V CA -1.669 60.689 62.300 0.098 0.000 0.807 362 V CB 0.701 32.587 31.823 0.104 0.000 1.044 362 V HN 0.342 nan 8.190 nan 0.000 0.443 363 P HA 0.176 nan 4.420 nan 0.000 0.272 363 P C 1.284 178.625 177.300 0.068 0.000 1.230 363 P CA 0.001 63.135 63.100 0.056 0.000 0.788 363 P CB 1.650 33.369 31.700 0.032 0.000 0.949 364 V N 1.719 121.693 119.914 0.099 0.000 2.317 364 V HA -0.284 3.837 4.120 0.001 0.000 0.251 364 V C 2.502 178.653 176.094 0.095 0.000 1.065 364 V CA 2.731 65.128 62.300 0.162 0.000 1.049 364 V CB -1.429 30.501 31.823 0.179 0.000 0.651 364 V HN 0.610 nan 8.190 nan 0.000 0.450 365 S N -0.378 115.343 115.700 0.035 0.000 2.400 365 S HA -0.198 4.272 4.470 0.001 0.000 0.232 365 S C 2.153 176.741 174.600 -0.021 0.000 1.025 365 S CA 1.660 59.856 58.200 -0.007 0.000 0.993 365 S CB -0.263 62.924 63.200 -0.021 0.000 0.808 365 S HN 0.650 nan 8.310 nan 0.000 0.478 366 S N 1.332 117.026 115.700 -0.010 0.000 2.345 366 S HA -0.064 4.407 4.470 0.001 0.000 0.219 366 S C 2.226 176.793 174.600 -0.055 0.000 1.031 366 S CA 1.439 59.625 58.200 -0.024 0.000 0.984 366 S CB -0.689 62.508 63.200 -0.005 0.000 0.874 366 S HN 0.595 nan 8.310 nan 0.000 0.451 367 T N 2.671 117.187 114.554 -0.062 0.000 2.746 367 T HA -0.042 4.308 4.350 0.001 0.000 0.267 367 T C 1.923 176.466 174.700 -0.263 0.000 1.039 367 T CA 0.844 62.847 62.100 -0.161 0.000 1.142 367 T CB -0.190 68.588 68.868 -0.150 0.000 0.866 367 T HN 0.229 nan 8.240 nan 0.000 0.444 368 R N 1.177 121.561 120.500 -0.194 0.000 2.112 368 R HA -0.097 4.244 4.340 0.001 0.000 0.242 368 R C 2.656 178.886 176.300 -0.116 0.000 1.137 368 R CA 1.566 57.582 56.100 -0.141 0.000 0.944 368 R CB -0.385 29.890 30.300 -0.042 0.000 0.857 368 R HN 0.456 nan 8.270 nan 0.000 0.435 369 R N -0.087 120.356 120.500 -0.095 0.000 2.075 369 R HA -0.024 4.317 4.340 0.001 0.000 0.232 369 R C 2.484 178.725 176.300 -0.098 0.000 1.126 369 R CA 1.548 57.599 56.100 -0.082 0.000 0.963 369 R CB -0.207 30.055 30.300 -0.063 0.000 0.858 369 R HN 0.142 nan 8.270 nan 0.000 0.435 370 S N 1.000 116.629 115.700 -0.117 0.000 2.383 370 S HA -0.067 4.403 4.470 0.001 0.000 0.227 370 S C 1.768 176.258 174.600 -0.183 0.000 1.026 370 S CA 0.780 58.905 58.200 -0.125 0.000 0.981 370 S CB -0.099 63.032 63.200 -0.116 0.000 0.818 370 S HN 0.069 nan 8.310 nan 0.000 0.472 371 L N 1.600 122.677 121.223 -0.245 0.000 2.156 371 L HA 0.149 4.489 4.340 0.001 0.000 0.208 371 L C 2.486 179.170 176.870 -0.311 0.000 1.095 371 L CA 1.220 55.866 54.840 -0.323 0.000 0.770 371 L CB -1.214 40.634 42.059 -0.352 0.000 0.914 371 L HN 0.292 nan 8.230 nan 0.000 0.439 372 A N -0.846 121.865 122.820 -0.182 0.000 2.019 372 A HA -0.089 4.231 4.320 0.001 0.000 0.219 372 A C 2.336 179.843 177.584 -0.129 0.000 1.164 372 A CA 1.408 53.374 52.037 -0.118 0.000 0.644 372 A CB -0.716 18.264 19.000 -0.033 0.000 0.805 372 A HN 0.372 nan 8.150 nan 0.000 0.449 373 A N -0.595 122.150 122.820 -0.125 0.000 2.209 373 A HA 0.192 4.512 4.320 0.001 0.000 0.212 373 A C 1.893 179.414 177.584 -0.105 0.000 1.158 373 A CA 0.771 52.752 52.037 -0.093 0.000 0.742 373 A CB -0.492 18.464 19.000 -0.074 0.000 0.790 373 A HN 0.479 nan 8.150 nan 0.000 0.472 374 L N -1.211 119.912 121.223 -0.166 0.000 2.217 374 L HA -0.080 4.260 4.340 0.001 0.000 0.211 374 L C 0.523 177.314 176.870 -0.133 0.000 1.107 374 L CA 0.802 55.548 54.840 -0.156 0.000 0.783 374 L CB -0.476 41.442 42.059 -0.235 0.000 0.919 374 L HN 0.481 nan 8.230 nan 0.000 0.442 375 E N 0.470 120.585 120.200 -0.142 0.000 2.389 375 E HA -0.211 4.139 4.350 0.001 0.000 0.243 375 E C -0.417 176.152 176.600 -0.051 0.000 1.154 375 E CA -0.036 56.320 56.400 -0.072 0.000 0.723 375 E CB -1.539 28.141 29.700 -0.033 0.000 1.261 375 E HN 0.408 nan 8.360 nan 0.000 0.390 376 L N 0.957 122.109 121.223 -0.118 0.000 2.395 376 L HA 0.358 4.698 4.340 0.001 0.000 0.269 376 L C -1.376 175.593 176.870 0.165 0.000 1.133 376 L CA -1.999 52.833 54.840 -0.013 0.000 0.812 376 L CB -0.082 41.925 42.059 -0.087 0.000 1.125 376 L HN -0.085 nan 8.230 nan 0.000 0.452 377 P HA 0.026 nan 4.420 nan 0.000 0.267 377 P C -0.608 176.832 177.300 0.233 0.000 1.200 377 P CA -0.183 63.016 63.100 0.164 0.000 0.772 377 P CB 0.657 32.417 31.700 0.100 0.000 0.855 378 V N 3.901 123.911 119.914 0.159 0.000 2.498 378 V HA 0.118 4.238 4.120 0.001 0.000 0.279 378 V C 1.732 177.849 176.094 0.038 0.000 1.048 378 V CA 0.137 62.471 62.300 0.056 0.000 0.967 378 V CB 1.031 32.858 31.823 0.006 0.000 0.988 378 V HN 0.699 nan 8.190 nan 0.000 0.473 379 K N 2.624 123.032 120.400 0.013 0.000 2.350 379 K HA 0.184 4.504 4.320 0.001 0.000 0.196 379 K C 0.159 176.752 176.600 -0.011 0.000 1.084 379 K CA 0.408 56.702 56.287 0.012 0.000 0.967 379 K CB 0.768 33.284 32.500 0.026 0.000 0.950 379 K HN 0.650 nan 8.250 nan 0.000 0.512 380 T N 1.203 115.743 114.554 -0.023 0.000 3.011 380 T HA 0.285 4.635 4.350 0.001 0.000 0.303 380 T C -1.029 173.695 174.700 0.041 0.000 0.997 380 T CA -0.780 61.309 62.100 -0.017 0.000 1.007 380 T CB 1.822 70.666 68.868 -0.040 0.000 1.017 380 T HN 0.075 nan 8.240 nan 0.000 0.443 381 S N 2.084 117.830 115.700 0.077 0.000 2.600 381 S HA 0.259 4.729 4.470 0.001 0.000 0.265 381 S C 0.124 174.904 174.600 0.299 0.000 1.325 381 S CA -0.886 57.404 58.200 0.150 0.000 1.002 381 S CB 0.443 63.725 63.200 0.136 0.000 0.921 381 S HN 0.680 nan 8.310 nan 0.000 0.554 382 W N 3.738 125.109 121.300 0.119 0.000 2.493 382 W HA 0.060 4.720 4.660 0.000 0.000 0.337 382 W C -1.041 175.661 176.519 0.305 0.000 1.234 382 W CA 0.645 58.089 57.345 0.165 0.000 1.286 382 W CB -0.313 29.206 29.460 0.097 0.000 1.188 382 W HN 0.710 nan 8.180 nan 0.000 0.564 383 Y N 4.591 124.844 120.300 -0.080 0.000 2.581 383 Y HA 0.585 5.135 4.550 0.000 0.000 0.337 383 Y C -2.773 173.054 175.900 -0.122 0.000 1.108 383 Y CA -3.339 54.782 58.100 0.034 0.000 1.033 383 Y CB 0.820 39.291 38.460 0.018 0.000 1.318 383 Y HN 0.108 nan 8.280 nan 0.000 0.459 384 P HA 0.121 nan 4.420 nan 0.000 0.280 384 P C -0.924 176.074 177.300 -0.502 0.000 1.244 384 P CA 0.145 62.754 63.100 -0.817 0.000 0.784 384 P CB 0.913 32.187 31.700 -0.710 0.000 0.913 385 W N 3.263 124.085 121.300 -0.797 0.000 2.647 385 W HA 0.571 5.231 4.660 0.001 0.000 0.353 385 W C -1.905 174.243 176.519 -0.618 0.000 1.080 385 W CA -0.999 56.091 57.345 -0.425 0.000 1.208 385 W CB 0.217 29.440 29.460 -0.395 0.000 1.396 385 W HN 0.302 nan 8.180 nan 0.000 0.573 386 Y N 1.014 121.405 120.300 0.152 0.000 2.633 386 Y HA 0.274 4.824 4.550 0.000 0.000 0.339 386 Y C 1.625 177.653 175.900 0.215 0.000 1.045 386 Y CA -1.329 56.778 58.100 0.011 0.000 1.098 386 Y CB 1.728 40.175 38.460 -0.022 0.000 1.296 386 Y HN 0.125 nan 8.280 nan 0.000 0.494 387 M N 0.714 120.471 119.600 0.262 0.000 2.175 387 M HA 0.073 4.553 4.480 0.001 0.000 0.264 387 M C 0.454 176.862 176.300 0.180 0.000 1.063 387 M CA 1.087 56.530 55.300 0.239 0.000 1.119 387 M CB -0.913 31.779 32.600 0.153 0.000 1.377 387 M HN 0.647 nan 8.290 nan 0.000 0.415 388 A N -0.943 121.975 122.820 0.163 0.000 2.498 388 A HA 0.598 4.918 4.320 0.001 0.000 0.298 388 A C -2.083 175.559 177.584 0.097 0.000 1.075 388 A CA -1.136 50.963 52.037 0.104 0.000 0.714 388 A CB 0.795 19.830 19.000 0.059 0.000 1.299 388 A HN 0.032 nan 8.150 nan 0.000 0.407 389 P HA -0.123 nan 4.420 nan 0.000 0.219 389 P C 1.285 178.524 177.300 -0.102 0.000 1.146 389 P CA 2.188 65.281 63.100 -0.013 0.000 0.808 389 P CB 0.017 31.712 31.700 -0.009 0.000 0.779 390 T N -4.650 109.867 114.554 -0.062 0.000 3.148 390 T HA 0.074 4.425 4.350 0.001 0.000 0.253 390 T C 0.665 175.319 174.700 -0.077 0.000 1.134 390 T CA 0.146 62.201 62.100 -0.076 0.000 1.051 390 T CB -0.319 68.526 68.868 -0.039 0.000 0.959 390 T HN -0.043 nan 8.240 nan 0.000 0.525 391 E N 1.754 121.922 120.200 -0.054 0.000 2.248 391 E HA 0.400 4.751 4.350 0.001 0.000 0.272 391 E C 0.851 177.440 176.600 -0.019 0.000 1.008 391 E CA -0.534 55.870 56.400 0.007 0.000 0.856 391 E CB 1.473 31.232 29.700 0.097 0.000 1.120 391 E HN 0.342 nan 8.360 nan 0.000 0.397 392 R N 0.440 120.968 120.500 0.047 0.000 2.112 392 R HA 0.127 4.468 4.340 0.001 0.000 0.216 392 R C 0.485 176.906 176.300 0.202 0.000 1.080 392 R CA 0.681 56.821 56.100 0.067 0.000 0.996 392 R CB -0.090 30.224 30.300 0.023 0.000 0.902 392 R HN 0.213 nan 8.270 nan 0.000 0.449 393 E N 1.547 121.832 120.200 0.142 0.000 2.227 393 E HA 0.186 4.536 4.350 0.001 0.000 0.282 393 E C -0.596 175.883 176.600 -0.201 0.000 1.015 393 E CA -0.696 55.704 56.400 0.001 0.000 0.823 393 E CB 1.898 31.568 29.700 -0.050 0.000 1.081 393 E HN -0.103 nan 8.360 nan 0.000 0.396 394 V N 3.201 122.860 119.914 -0.425 0.000 2.493 394 V HA 0.012 4.132 4.120 0.001 0.000 0.292 394 V C 1.537 177.079 176.094 -0.920 0.000 1.016 394 V CA 1.003 62.732 62.300 -0.952 0.000 1.097 394 V CB 1.009 32.286 31.823 -0.909 0.000 0.947 394 V HN 0.904 nan 8.190 nan 0.000 0.479 395 G N 3.047 111.066 108.800 -1.303 0.000 2.494 395 G HA2 0.498 4.459 3.960 0.001 0.000 0.216 395 G HA3 0.498 4.459 3.960 0.001 0.000 0.216 395 G C 0.571 174.473 174.900 -1.664 0.000 1.140 395 G CA 0.722 44.943 45.100 -1.464 0.000 0.801 395 G HN 1.216 nan 8.290 nan 0.000 0.536 396 G N -2.170 105.435 108.800 -1.992 0.000 2.360 396 G HA2 0.346 4.306 3.960 0.001 0.000 0.276 396 G HA3 0.346 4.306 3.960 0.001 0.000 0.276 396 G C -1.624 172.449 174.900 -1.378 0.000 1.256 396 G CA -0.867 43.549 45.100 -1.141 0.000 0.890 396 G HN 0.055 nan 8.290 nan 0.000 0.486 397 W N -0.569 120.421 121.300 -0.516 0.000 2.894 397 W HA 0.804 5.464 4.660 0.000 0.000 0.345 397 W C -0.002 176.039 176.519 -0.796 0.000 1.152 397 W CA -0.337 56.580 57.345 -0.713 0.000 1.089 397 W CB 2.060 31.020 29.460 -0.834 0.000 1.454 397 W HN 0.815 nan 8.180 nan 0.000 0.589 398 S N 0.286 115.369 115.700 -1.029 0.000 2.552 398 S HA 0.649 5.120 4.470 0.001 0.000 0.272 398 S C -1.695 172.483 174.600 -0.703 0.000 1.150 398 S CA -0.488 57.193 58.200 -0.864 0.000 0.849 398 S CB 1.207 63.965 63.200 -0.738 0.000 1.113 398 S HN 0.197 nan 8.310 nan 0.000 0.458 399 V N 2.826 122.551 119.914 -0.316 0.000 2.735 399 V HA 0.635 4.755 4.120 0.001 0.000 0.310 399 V C -0.794 175.206 176.094 -0.158 0.000 1.061 399 V CA -0.831 61.415 62.300 -0.090 0.000 0.913 399 V CB 1.779 33.531 31.823 -0.117 0.000 1.005 399 V HN 0.858 nan 8.190 nan 0.000 0.428 400 Q N 2.228 121.938 119.800 -0.150 0.000 2.333 400 Q HA 0.565 4.906 4.340 0.001 0.000 0.268 400 Q C -1.628 174.285 176.000 -0.145 0.000 1.007 400 Q CA -0.453 55.276 55.803 -0.123 0.000 0.810 400 Q CB 2.459 31.159 28.738 -0.063 0.000 1.264 400 Q HN 0.752 nan 8.270 nan 0.000 0.452 401 Y N 0.313 120.636 120.300 0.037 0.000 2.496 401 Y HA 0.149 4.700 4.550 0.001 0.000 0.325 401 Y C 0.696 176.619 175.900 0.038 0.000 1.271 401 Y CA -0.892 57.236 58.100 0.046 0.000 1.368 401 Y CB 0.844 39.330 38.460 0.043 0.000 1.415 401 Y HN 0.396 nan 8.280 nan 0.000 0.527 402 E N 1.030 121.367 120.200 0.229 0.000 2.104 402 E HA 0.255 4.605 4.350 0.001 0.000 0.278 402 E C 0.712 177.397 176.600 0.143 0.000 1.127 402 E CA 0.664 57.149 56.400 0.142 0.000 0.897 402 E CB 0.150 29.914 29.700 0.106 0.000 1.043 402 E HN 0.870 nan 8.360 nan 0.000 0.410 403 G N 2.747 111.630 108.800 0.139 0.000 2.231 403 G HA2 -0.229 3.732 3.960 0.001 0.000 0.206 403 G HA3 -0.229 3.732 3.960 0.001 0.000 0.206 403 G C -0.031 174.972 174.900 0.172 0.000 0.996 403 G CA -0.042 45.142 45.100 0.139 0.000 0.645 403 G HN 0.440 nan 8.290 nan 0.000 0.498 404 L N 1.271 122.607 121.223 0.188 0.000 2.526 404 L HA 0.701 5.041 4.340 0.001 0.000 0.263 404 L C -0.843 176.116 176.870 0.148 0.000 0.943 404 L CA -0.459 54.499 54.840 0.197 0.000 0.859 404 L CB 2.131 44.285 42.059 0.160 0.000 1.313 404 L HN 0.057 nan 8.230 nan 0.000 0.406 405 T N 3.056 117.579 114.554 -0.052 0.000 2.824 405 T HA 0.404 4.755 4.350 0.001 0.000 0.280 405 T C -1.417 173.231 174.700 -0.086 0.000 0.995 405 T CA -0.091 61.825 62.100 -0.307 0.000 1.009 405 T CB 0.972 69.142 68.868 -1.164 0.000 0.955 405 T HN 0.363 nan 8.240 nan 0.000 0.452 406 Y N 3.208 123.433 120.300 -0.124 0.000 2.352 406 Y HA 0.638 5.189 4.550 0.001 0.000 0.339 406 Y C -1.195 174.643 175.900 -0.103 0.000 0.992 406 Y CA -1.412 56.681 58.100 -0.012 0.000 1.100 406 Y CB 0.984 39.530 38.460 0.144 0.000 1.192 406 Y HN 0.396 nan 8.280 nan 0.000 0.458 407 V N 5.221 124.802 119.914 -0.556 0.000 2.638 407 V HA 0.515 4.635 4.120 0.001 0.000 0.306 407 V C -0.367 175.469 176.094 -0.430 0.000 1.052 407 V CA -0.679 61.341 62.300 -0.466 0.000 0.885 407 V CB 1.998 33.666 31.823 -0.258 0.000 0.999 407 V HN 0.879 nan 8.190 nan 0.000 0.424 408 T N 1.236 115.660 114.554 -0.217 0.000 2.918 408 T HA 0.800 5.150 4.350 0.001 0.000 0.286 408 T C -0.765 174.059 174.700 0.206 0.000 1.026 408 T CA -0.739 61.372 62.100 0.018 0.000 1.031 408 T CB 1.836 70.766 68.868 0.103 0.000 1.046 408 T HN 0.348 nan 8.240 nan 0.000 0.479 409 V N 2.999 123.039 119.914 0.210 0.000 2.378 409 V HA 0.485 4.605 4.120 0.001 0.000 0.288 409 V C 0.511 176.662 176.094 0.095 0.000 1.016 409 V CA -1.070 61.349 62.300 0.197 0.000 0.840 409 V CB 1.195 33.166 31.823 0.247 0.000 0.994 409 V HN 1.002 nan 8.190 nan 0.000 0.431 410 R N 3.630 124.124 120.500 -0.010 0.000 2.442 410 R HA 0.450 4.790 4.340 0.001 0.000 0.291 410 R C 1.100 177.393 176.300 -0.012 0.000 1.069 410 R CA 1.036 57.141 56.100 0.009 0.000 1.022 410 R CB 0.402 30.649 30.300 -0.088 0.000 0.976 410 R HN 1.142 nan 8.270 nan 0.000 0.443 411 G N 1.964 110.764 108.800 0.001 0.000 2.143 411 G HA2 -0.274 3.686 3.960 0.001 0.000 0.248 411 G HA3 -0.274 3.686 3.960 0.001 0.000 0.248 411 G C -0.233 174.627 174.900 -0.066 0.000 0.991 411 G CA 0.172 45.251 45.100 -0.035 0.000 0.689 411 G HN 0.907 nan 8.290 nan 0.000 0.522 412 A N -0.517 122.277 122.820 -0.042 0.000 2.350 412 A HA 0.943 5.263 4.320 0.001 0.000 0.324 412 A C 0.814 178.323 177.584 -0.126 0.000 1.118 412 A CA 0.596 52.598 52.037 -0.058 0.000 0.783 412 A CB 1.383 20.441 19.000 0.098 0.000 1.236 412 A HN 1.596 nan 8.150 nan 0.000 0.457 413 G N -0.605 107.995 108.800 -0.332 0.000 2.508 413 G HA2 0.336 4.297 3.960 0.001 0.000 0.278 413 G HA3 0.336 4.297 3.960 0.001 0.000 0.278 413 G C 0.722 175.684 174.900 0.104 0.000 1.389 413 G CA 0.288 45.295 45.100 -0.155 0.000 1.050 413 G HN 0.998 nan 8.290 nan 0.000 0.522 414 H N -0.952 118.149 119.070 0.053 0.000 2.321 414 H HA -0.053 4.503 4.556 0.000 0.000 0.295 414 H C 1.192 176.571 175.328 0.086 0.000 1.102 414 H CA 1.378 57.460 56.048 0.056 0.000 1.266 414 H CB -0.165 29.620 29.762 0.039 0.000 1.363 414 H HN 0.060 nan 8.280 nan 0.000 0.492 415 L N 1.322 122.710 121.223 0.273 0.000 2.389 415 L HA 0.059 4.399 4.340 0.001 0.000 0.265 415 L C 1.100 178.098 176.870 0.213 0.000 1.167 415 L CA -0.554 54.403 54.840 0.194 0.000 1.045 415 L CB 0.994 43.154 42.059 0.169 0.000 1.351 415 L HN 0.173 nan 8.230 nan 0.000 0.419 416 V N 3.301 123.328 119.914 0.189 0.000 2.287 416 V HA -0.170 3.950 4.120 0.001 0.000 0.248 416 V C -0.364 175.846 176.094 0.194 0.000 1.053 416 V CA 1.902 64.347 62.300 0.241 0.000 1.027 416 V CB -1.100 30.925 31.823 0.335 0.000 0.646 416 V HN 0.643 nan 8.190 nan 0.000 0.447 417 P HA -0.076 nan 4.420 nan 0.000 0.230 417 P C 1.744 179.062 177.300 0.030 0.000 1.158 417 P CA 1.077 64.225 63.100 0.080 0.000 0.769 417 P CB -0.130 31.600 31.700 0.049 0.000 0.807 418 V N -2.887 117.012 119.914 -0.026 0.000 2.951 418 V HA -0.102 4.018 4.120 0.001 0.000 0.255 418 V C 1.747 177.718 176.094 -0.205 0.000 1.088 418 V CA 1.607 63.831 62.300 -0.127 0.000 1.109 418 V CB -1.141 30.575 31.823 -0.179 0.000 0.724 418 V HN 0.179 nan 8.190 nan 0.000 0.471 419 H N 0.571 119.662 119.070 0.035 0.000 2.516 419 H HA 0.409 4.965 4.556 0.000 0.000 0.284 419 H C 0.409 175.740 175.328 0.005 0.000 0.999 419 H CA 0.359 56.390 56.048 -0.028 0.000 1.303 419 H CB 0.553 30.265 29.762 -0.083 0.000 1.452 419 H HN 0.346 nan 8.280 nan 0.000 0.530 420 R N 1.333 121.923 120.500 0.150 0.000 2.653 420 R HA 0.175 4.516 4.340 0.001 0.000 0.269 420 R C -2.163 174.206 176.300 0.115 0.000 1.603 420 R CA -1.398 54.773 56.100 0.118 0.000 1.671 420 R CB 1.133 31.506 30.300 0.123 0.000 1.300 420 R HN 0.231 nan 8.270 nan 0.000 0.668 421 P HA -0.136 nan 4.420 nan 0.000 0.217 421 P C 1.163 178.538 177.300 0.125 0.000 1.150 421 P CA 1.148 64.297 63.100 0.081 0.000 0.832 421 P CB 0.426 32.149 31.700 0.037 0.000 0.787 422 A N -0.122 122.777 122.820 0.132 0.000 1.898 422 A HA -0.191 4.129 4.320 0.001 0.000 0.216 422 A C 2.325 180.038 177.584 0.216 0.000 1.181 422 A CA 1.593 53.740 52.037 0.182 0.000 0.620 422 A CB -1.215 17.867 19.000 0.136 0.000 0.819 422 A HN 0.108 nan 8.150 nan 0.000 0.442 423 Q N -0.256 119.660 119.800 0.193 0.000 2.123 423 Q HA 0.112 4.453 4.340 0.001 0.000 0.199 423 Q C 2.238 178.350 176.000 0.186 0.000 0.966 423 Q CA 1.667 57.618 55.803 0.247 0.000 0.845 423 Q CB -0.567 28.342 28.738 0.286 0.000 0.907 423 Q HN 0.637 nan 8.270 nan 0.000 0.439 424 A N -0.330 122.586 122.820 0.161 0.000 1.929 424 A HA -0.128 4.192 4.320 0.001 0.000 0.216 424 A C 1.848 179.529 177.584 0.162 0.000 1.176 424 A CA 0.905 53.000 52.037 0.097 0.000 0.628 424 A CB -0.667 18.396 19.000 0.106 0.000 0.816 424 A HN 0.409 nan 8.150 nan 0.000 0.444 425 F N 0.539 120.520 119.950 0.050 0.000 2.134 425 F HA -0.135 4.393 4.527 0.000 0.000 0.299 425 F C 1.909 177.767 175.800 0.096 0.000 1.097 425 F CA 1.278 59.338 58.000 0.099 0.000 1.264 425 F CB -0.357 38.691 39.000 0.080 0.000 1.001 425 F HN 0.192 nan 8.300 nan 0.000 0.479 426 L N 0.048 121.254 121.223 -0.028 0.000 2.017 426 L HA -0.223 4.118 4.340 0.001 0.000 0.208 426 L C 2.462 179.217 176.870 -0.193 0.000 1.073 426 L CA 1.825 56.560 54.840 -0.175 0.000 0.745 426 L CB -0.931 41.098 42.059 -0.050 0.000 0.894 426 L HN 0.332 nan 8.230 nan 0.000 0.432 427 L N -1.003 120.121 121.223 -0.166 0.000 2.079 427 L HA -0.303 4.037 4.340 0.001 0.000 0.210 427 L C 2.553 179.368 176.870 -0.092 0.000 1.081 427 L CA 1.504 56.229 54.840 -0.191 0.000 0.752 427 L CB -0.371 41.522 42.059 -0.276 0.000 0.896 427 L HN 0.241 nan 8.230 nan 0.000 0.433 428 F N 0.843 120.673 119.950 -0.200 0.000 2.113 428 F HA -0.209 4.318 4.527 0.000 0.000 0.297 428 F C 2.394 178.103 175.800 -0.151 0.000 1.103 428 F CA 1.648 59.565 58.000 -0.138 0.000 1.248 428 F CB -0.327 38.656 39.000 -0.028 0.000 0.999 428 F HN -0.055 nan 8.300 nan 0.000 0.475 429 K N -0.390 119.774 120.400 -0.393 0.000 2.097 429 K HA -0.176 4.144 4.320 0.001 0.000 0.206 429 K C 2.053 178.415 176.600 -0.396 0.000 1.049 429 K CA 1.330 57.319 56.287 -0.497 0.000 0.933 429 K CB -0.244 31.953 32.500 -0.505 0.000 0.717 429 K HN 0.332 nan 8.250 nan 0.000 0.442 430 Q N 0.127 119.748 119.800 -0.299 0.000 2.079 430 Q HA -0.139 4.201 4.340 0.001 0.000 0.200 430 Q C 1.993 177.724 176.000 -0.449 0.000 0.974 430 Q CA 1.167 56.838 55.803 -0.221 0.000 0.840 430 Q CB -0.473 28.255 28.738 -0.017 0.000 0.898 430 Q HN 0.305 nan 8.270 nan 0.000 0.430 431 F N 1.580 120.973 119.950 -0.929 0.000 2.091 431 F HA -0.216 4.312 4.527 0.000 0.000 0.299 431 F C 1.972 177.270 175.800 -0.838 0.000 1.103 431 F CA 1.277 58.393 58.000 -1.474 0.000 1.228 431 F CB -0.370 37.970 39.000 -1.100 0.000 0.984 431 F HN -0.024 nan 8.300 nan 0.000 0.477 432 L N 0.149 120.905 121.223 -0.778 0.000 2.083 432 L HA -0.224 4.116 4.340 0.001 0.000 0.209 432 L C 2.367 178.918 176.870 -0.531 0.000 1.083 432 L CA 1.598 56.024 54.840 -0.691 0.000 0.752 432 L CB -0.687 41.029 42.059 -0.572 0.000 0.899 432 L HN 0.133 nan 8.230 nan 0.000 0.433 433 K N -0.146 119.998 120.400 -0.426 0.000 2.296 433 K HA 0.069 4.389 4.320 0.001 0.000 0.200 433 K C 1.221 177.677 176.600 -0.240 0.000 1.048 433 K CA 0.694 56.814 56.287 -0.278 0.000 0.966 433 K CB 0.031 32.411 32.500 -0.201 0.000 0.754 433 K HN 0.398 nan 8.250 nan 0.000 0.466 434 G N 2.440 111.058 108.800 -0.304 0.000 2.182 434 G HA2 -0.270 3.690 3.960 0.001 0.000 0.248 434 G HA3 -0.270 3.690 3.960 0.001 0.000 0.248 434 G C -0.458 174.496 174.900 0.091 0.000 1.042 434 G CA 0.194 45.227 45.100 -0.111 0.000 0.775 434 G HN 0.351 nan 8.290 nan 0.000 0.501 435 E N 0.711 120.974 120.200 0.105 0.000 2.171 435 E HA 0.578 4.929 4.350 0.001 0.000 0.271 435 E C -1.858 174.873 176.600 0.219 0.000 0.916 435 E CA -2.134 54.331 56.400 0.109 0.000 0.774 435 E CB 2.107 31.815 29.700 0.014 0.000 1.128 435 E HN 0.154 nan 8.360 nan 0.000 0.403 436 P HA -0.010 nan 4.420 nan 0.000 0.271 436 P C -0.448 176.880 177.300 0.047 0.000 1.233 436 P CA -0.201 62.936 63.100 0.062 0.000 0.789 436 P CB 0.499 32.217 31.700 0.030 0.000 0.951 437 M N 1.275 120.846 119.600 -0.048 0.000 2.245 437 M HA 0.186 4.666 4.480 0.001 0.000 0.344 437 M C -2.038 174.329 176.300 0.110 0.000 1.170 437 M CA -2.197 53.005 55.300 -0.164 0.000 1.135 437 M CB -1.053 31.125 32.600 -0.704 0.000 1.574 437 M HN 0.128 nan 8.290 nan 0.000 0.452 438 P HA 0.119 nan 4.420 nan 0.000 0.261 438 P C -0.676 176.830 177.300 0.342 0.000 1.203 438 P CA 0.113 63.335 63.100 0.204 0.000 0.767 438 P CB 0.211 32.019 31.700 0.181 0.000 0.785 439 A N 3.336 126.307 122.820 0.252 0.000 2.259 439 A HA 0.268 4.588 4.320 0.001 0.000 0.278 439 A C 0.541 178.212 177.584 0.146 0.000 1.107 439 A CA -0.439 51.752 52.037 0.258 0.000 0.828 439 A CB 0.187 19.178 19.000 -0.015 0.000 1.111 439 A HN 0.498 nan 8.150 nan 0.000 0.498 440 E N 0.000 120.254 120.200 0.089 0.000 2.725 440 E HA 0.000 4.350 4.350 0.001 0.000 0.291 440 E CA 0.000 56.325 56.400 -0.125 0.000 0.976 440 E CB 0.000 29.556 29.700 -0.239 0.000 0.812 440 E HN 0.000 nan 8.360 nan 0.000 0.440