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 1u0c_1_B DATA FIRST_RESID 302 DATA SEQUENCE NTKYNKEFLL YLAGFVDGDG SIIAQIKPNQ SCKFKHQLSL TFQVTEKTQR DATA SEQUENCE RWFLDKLVDE IGVGYVRDRG SVSDYILSEI KPLHNFLTQL QPFLKLKQKQ DATA SEQUENCE ANLVLKIIEQ LPSAKESPDK FLEVCTWVDQ IAALNDSKTR KTTSETVRAV DATA SEQUENCE LD 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 302 N HA 0.000 nan 4.740 nan 0.000 0.220 302 N C 0.000 175.479 175.510 -0.051 0.000 1.280 302 N CA 0.000 53.053 53.050 0.004 0.000 0.885 302 N CB 0.000 38.498 38.487 0.018 0.000 1.341 303 T N 0.907 115.392 114.554 -0.116 0.000 2.913 303 T HA 0.464 4.813 4.350 -0.001 0.000 0.287 303 T C -0.095 174.335 174.700 -0.450 0.000 1.008 303 T CA -0.232 61.712 62.100 -0.261 0.000 1.067 303 T CB 0.564 69.247 68.868 -0.310 0.000 0.996 303 T HN 0.339 nan 8.240 nan 0.000 0.513 304 K N 3.343 123.519 120.400 -0.373 0.000 2.235 304 K HA 0.398 4.717 4.320 -0.001 0.000 0.266 304 K C -1.273 175.137 176.600 -0.316 0.000 0.980 304 K CA -0.855 55.257 56.287 -0.292 0.000 0.849 304 K CB 0.963 33.405 32.500 -0.097 0.000 1.098 304 K HN 0.526 nan 8.250 nan 0.000 0.445 305 Y N 0.655 121.027 120.300 0.120 0.000 2.335 305 Y HA 0.110 4.659 4.550 -0.002 0.000 0.323 305 Y C 0.932 176.919 175.900 0.146 0.000 1.224 305 Y CA -0.999 57.184 58.100 0.140 0.000 1.241 305 Y CB 0.603 39.266 38.460 0.337 0.000 1.235 305 Y HN 0.675 nan 8.280 nan 0.000 0.492 306 N N 2.301 121.169 118.700 0.278 0.000 2.412 306 N HA -0.107 4.632 4.740 -0.001 0.000 0.254 306 N C 0.927 176.574 175.510 0.229 0.000 1.232 306 N CA 0.301 53.467 53.050 0.193 0.000 0.880 306 N CB 0.761 39.327 38.487 0.132 0.000 1.076 306 N HN 0.864 nan 8.380 nan 0.000 0.458 307 K N 3.391 123.863 120.400 0.120 0.000 2.026 307 K HA -0.156 4.163 4.320 -0.001 0.000 0.208 307 K C 1.139 177.666 176.600 -0.121 0.000 1.048 307 K CA 1.440 57.735 56.287 0.012 0.000 0.929 307 K CB 0.048 32.564 32.500 0.026 0.000 0.713 307 K HN 0.664 nan 8.250 nan 0.000 0.439 308 E N -0.192 119.994 120.200 -0.024 0.000 2.153 308 E HA -0.202 4.147 4.350 -0.001 0.000 0.194 308 E C 1.875 178.491 176.600 0.027 0.000 0.988 308 E CA 0.987 57.369 56.400 -0.029 0.000 0.811 308 E CB -0.259 29.454 29.700 0.022 0.000 0.746 308 E HN 0.349 nan 8.360 nan 0.000 0.466 309 F N 1.770 121.694 119.950 -0.043 0.000 2.134 309 F HA -0.151 4.375 4.527 -0.002 0.000 0.299 309 F C 1.835 177.637 175.800 0.002 0.000 1.097 309 F CA 1.250 59.246 58.000 -0.007 0.000 1.264 309 F CB -0.137 38.868 39.000 0.008 0.000 1.001 309 F HN -0.113 nan 8.300 nan 0.000 0.479 310 L N -0.487 120.581 121.223 -0.257 0.000 2.109 310 L HA -0.168 4.171 4.340 -0.001 0.000 0.207 310 L C 2.532 179.133 176.870 -0.448 0.000 1.086 310 L CA 0.839 55.430 54.840 -0.414 0.000 0.760 310 L CB -0.749 41.188 42.059 -0.203 0.000 0.910 310 L HN 0.202 nan 8.230 nan 0.000 0.437 311 L N -1.235 119.652 121.223 -0.559 0.000 1.989 311 L HA -0.291 4.048 4.340 -0.001 0.000 0.211 311 L C 2.668 179.439 176.870 -0.165 0.000 1.071 311 L CA 1.640 56.223 54.840 -0.428 0.000 0.749 311 L CB -0.605 41.236 42.059 -0.364 0.000 0.890 311 L HN 0.208 nan 8.230 nan 0.000 0.431 312 Y N 0.011 120.198 120.300 -0.189 0.000 2.145 312 Y HA -0.311 4.238 4.550 -0.001 0.000 0.286 312 Y C 2.345 178.209 175.900 -0.059 0.000 1.145 312 Y CA 1.745 59.794 58.100 -0.085 0.000 1.148 312 Y CB -0.234 38.195 38.460 -0.051 0.000 0.981 312 Y HN 0.043 nan 8.280 nan 0.000 0.507 313 L N 0.700 121.882 121.223 -0.069 0.000 2.083 313 L HA -0.060 4.279 4.340 -0.001 0.000 0.209 313 L C 2.483 179.340 176.870 -0.022 0.000 1.083 313 L CA 1.992 56.786 54.840 -0.076 0.000 0.752 313 L CB -1.383 40.447 42.059 -0.381 0.000 0.899 313 L HN 0.327 nan 8.230 nan 0.000 0.433 314 A N -0.679 122.092 122.820 -0.082 0.000 1.908 314 A HA -0.115 4.204 4.320 -0.001 0.000 0.218 314 A C 2.340 179.914 177.584 -0.016 0.000 1.181 314 A CA 1.645 53.676 52.037 -0.011 0.000 0.627 314 A CB -1.494 17.530 19.000 0.041 0.000 0.818 314 A HN 0.510 nan 8.150 nan 0.000 0.445 315 G N -1.694 107.056 108.800 -0.083 0.000 2.402 315 G HA2 -0.175 3.784 3.960 -0.001 0.000 0.216 315 G HA3 -0.175 3.784 3.960 -0.001 0.000 0.216 315 G C 1.442 176.276 174.900 -0.109 0.000 1.162 315 G CA 1.048 46.081 45.100 -0.112 0.000 0.777 315 G HN 0.453 nan 8.290 nan 0.000 0.539 316 F N 1.027 120.815 119.950 -0.271 0.000 2.186 316 F HA -0.017 4.509 4.527 -0.001 0.000 0.299 316 F C 2.667 178.433 175.800 -0.057 0.000 1.090 316 F CA 0.970 58.858 58.000 -0.187 0.000 1.307 316 F CB -0.081 38.845 39.000 -0.123 0.000 1.019 316 F HN 0.001 nan 8.300 nan 0.000 0.489 317 V N 0.004 119.979 119.914 0.101 0.000 2.358 317 V HA -0.273 3.846 4.120 -0.001 0.000 0.246 317 V C 1.936 178.006 176.094 -0.039 0.000 1.047 317 V CA 2.145 64.497 62.300 0.087 0.000 1.035 317 V CB -0.627 31.373 31.823 0.295 0.000 0.658 317 V HN 0.197 nan 8.190 nan 0.000 0.452 318 D N 0.231 120.607 120.400 -0.040 0.000 2.265 318 D HA -0.091 4.548 4.640 -0.001 0.000 0.208 318 D C 1.946 178.171 176.300 -0.124 0.000 0.977 318 D CA 1.375 55.338 54.000 -0.062 0.000 0.871 318 D CB -0.182 40.588 40.800 -0.049 0.000 0.925 318 D HN 0.496 nan 8.370 nan 0.000 0.485 319 G N -0.183 108.488 108.800 -0.214 0.000 2.557 319 G HA2 -0.102 3.857 3.960 -0.001 0.000 0.213 319 G HA3 -0.102 3.857 3.960 -0.001 0.000 0.213 319 G C 0.935 175.635 174.900 -0.334 0.000 1.221 319 G CA 0.136 45.062 45.100 -0.290 0.000 0.832 319 G HN 0.064 nan 8.290 nan 0.000 0.556 320 D N 0.449 120.535 120.400 -0.523 0.000 2.462 320 D HA 0.270 4.909 4.640 -0.001 0.000 0.221 320 D C 1.018 177.154 176.300 -0.274 0.000 1.173 320 D CA -0.035 53.712 54.000 -0.421 0.000 0.831 320 D CB 0.826 41.278 40.800 -0.581 0.000 1.001 320 D HN 0.270 nan 8.370 nan 0.000 0.499 321 G N -0.478 108.194 108.800 -0.214 0.000 2.521 321 G HA2 0.512 4.471 3.960 -0.001 0.000 0.323 321 G HA3 0.512 4.471 3.960 -0.001 0.000 0.323 321 G C -0.719 174.110 174.900 -0.119 0.000 1.211 321 G CA -0.411 44.598 45.100 -0.151 0.000 0.979 321 G HN 0.009 nan 8.290 nan 0.000 0.490 322 S N -1.142 114.473 115.700 -0.142 0.000 2.603 322 S HA 0.467 4.936 4.470 -0.001 0.000 0.274 322 S C -1.447 173.138 174.600 -0.025 0.000 1.168 322 S CA -0.531 57.626 58.200 -0.071 0.000 0.963 322 S CB 0.932 64.085 63.200 -0.078 0.000 1.078 322 S HN 0.399 nan 8.310 nan 0.000 0.477 323 I N 5.815 126.417 120.570 0.055 0.000 2.328 323 I HA 0.478 4.647 4.170 -0.001 0.000 0.287 323 I C -0.581 175.579 176.117 0.072 0.000 1.012 323 I CA -0.290 61.083 61.300 0.122 0.000 1.195 323 I CB 1.176 39.261 38.000 0.143 0.000 1.350 323 I HN 0.484 nan 8.210 nan 0.000 0.464 324 I N 5.221 125.834 120.570 0.072 0.000 2.603 324 I HA 0.775 4.944 4.170 -0.001 0.000 0.300 324 I C 0.166 176.323 176.117 0.066 0.000 1.017 324 I CA -1.153 60.179 61.300 0.052 0.000 1.098 324 I CB 1.563 39.583 38.000 0.033 0.000 1.279 324 I HN 0.549 nan 8.210 nan 0.000 0.437 325 A N 5.856 128.709 122.820 0.055 0.000 2.356 325 A HA 0.813 5.132 4.320 -0.001 0.000 0.310 325 A C -0.834 176.777 177.584 0.044 0.000 1.075 325 A CA -0.517 51.555 52.037 0.059 0.000 0.746 325 A CB 1.486 20.524 19.000 0.062 0.000 1.221 325 A HN 0.742 nan 8.150 nan 0.000 0.443 326 Q N 1.730 121.558 119.800 0.047 0.000 2.315 326 Q HA 0.430 4.769 4.340 -0.001 0.000 0.273 326 Q C -1.295 174.732 176.000 0.046 0.000 1.053 326 Q CA -0.872 54.956 55.803 0.042 0.000 0.817 326 Q CB 2.537 31.304 28.738 0.050 0.000 1.326 326 Q HN 0.591 nan 8.270 nan 0.000 0.423 327 I N 2.544 123.134 120.570 0.033 0.000 2.287 327 I HA 0.229 4.398 4.170 -0.001 0.000 0.290 327 I C -0.179 176.010 176.117 0.120 0.000 1.069 327 I CA -0.247 61.081 61.300 0.046 0.000 1.237 327 I CB 0.311 38.283 38.000 -0.046 0.000 1.418 327 I HN 0.426 nan 8.210 nan 0.000 0.481 328 K N 8.259 128.757 120.400 0.163 0.000 2.264 328 K HA 0.316 4.635 4.320 -0.001 0.000 0.277 328 K C -2.282 174.449 176.600 0.217 0.000 1.067 328 K CA -1.550 54.834 56.287 0.163 0.000 0.900 328 K CB 1.071 33.640 32.500 0.115 0.000 1.124 328 K HN 0.305 nan 8.250 nan 0.000 0.469 329 P HA -0.076 nan 4.420 nan 0.000 0.267 329 P C -0.974 176.319 177.300 -0.012 0.000 1.209 329 P CA 0.138 63.287 63.100 0.081 0.000 0.763 329 P CB 0.538 32.284 31.700 0.077 0.000 0.816 330 N N 3.357 122.003 118.700 -0.090 0.000 2.478 330 N HA 0.052 4.791 4.740 -0.001 0.000 0.291 330 N C -0.296 175.159 175.510 -0.091 0.000 1.090 330 N CA -0.300 52.720 53.050 -0.050 0.000 0.911 330 N CB 1.444 39.933 38.487 0.003 0.000 1.546 330 N HN 0.176 nan 8.380 nan 0.000 0.500 331 Q N 1.795 121.552 119.800 -0.073 0.000 2.938 331 Q HA 0.154 4.493 4.340 -0.001 0.000 0.343 331 Q C 0.465 176.429 176.000 -0.060 0.000 1.185 331 Q CA 0.056 55.815 55.803 -0.073 0.000 0.939 331 Q CB -0.163 28.540 28.738 -0.057 0.000 1.480 331 Q HN 0.743 nan 8.270 nan 0.000 0.442 332 S N -3.381 112.281 115.700 -0.063 0.000 2.456 332 S HA 0.077 4.546 4.470 -0.001 0.000 0.282 332 S C 0.677 175.229 174.600 -0.079 0.000 1.057 332 S CA -0.407 57.757 58.200 -0.060 0.000 1.321 332 S CB 0.130 63.304 63.200 -0.042 0.000 1.117 332 S HN 0.292 nan 8.310 nan 0.000 0.584 333 C N 3.320 122.571 119.300 -0.081 0.000 2.657 333 C HA 0.447 4.907 4.460 -0.001 0.000 0.404 333 C C 2.038 176.910 174.990 -0.197 0.000 1.291 333 C CA -0.047 58.904 59.018 -0.112 0.000 2.218 333 C CB 0.833 28.542 27.740 -0.051 0.000 2.687 333 C HN 0.756 nan 8.230 nan 0.000 0.634 334 K N 0.773 120.970 120.400 -0.340 0.000 2.020 334 K HA -0.161 4.158 4.320 -0.001 0.000 0.212 334 K C 0.541 176.811 176.600 -0.550 0.000 1.050 334 K CA 2.077 58.033 56.287 -0.552 0.000 0.929 334 K CB -0.139 31.809 32.500 -0.919 0.000 0.714 334 K HN 0.692 nan 8.250 nan 0.000 0.443 335 F N 1.559 121.369 119.950 -0.234 0.000 2.798 335 F HA 0.243 4.769 4.527 -0.002 0.000 0.291 335 F C 0.172 175.955 175.800 -0.027 0.000 1.174 335 F CA -0.245 57.631 58.000 -0.207 0.000 1.392 335 F CB 0.450 39.122 39.000 -0.546 0.000 0.966 335 F HN -0.010 nan 8.300 nan 0.000 0.509 336 K N -0.757 119.641 120.400 -0.003 0.000 3.363 336 K HA -0.274 4.045 4.320 -0.001 0.000 0.313 336 K C -0.882 175.438 176.600 -0.467 0.000 1.259 336 K CA 1.005 57.171 56.287 -0.200 0.000 0.942 336 K CB -2.427 29.928 32.500 -0.241 0.000 1.229 336 K HN 0.542 nan 8.250 nan 0.000 0.440 337 H N -0.941 118.206 119.070 0.128 0.000 3.046 337 H HA 0.364 4.919 4.556 -0.002 0.000 0.363 337 H C -0.198 175.269 175.328 0.233 0.000 1.203 337 H CA -0.841 55.318 56.048 0.185 0.000 1.169 337 H CB 1.411 31.331 29.762 0.262 0.000 1.851 337 H HN 0.177 nan 8.280 nan 0.000 0.546 338 Q N 2.637 122.621 119.800 0.305 0.000 2.306 338 Q HA 0.569 4.908 4.340 -0.001 0.000 0.265 338 Q C -1.307 174.841 176.000 0.247 0.000 1.022 338 Q CA -0.967 54.987 55.803 0.251 0.000 0.853 338 Q CB 2.003 30.828 28.738 0.146 0.000 1.327 338 Q HN 0.530 nan 8.270 nan 0.000 0.449 339 L N 1.868 123.230 121.223 0.232 0.000 2.350 339 L HA 0.500 4.839 4.340 -0.001 0.000 0.275 339 L C -0.072 176.872 176.870 0.123 0.000 1.099 339 L CA -0.562 54.365 54.840 0.146 0.000 0.808 339 L CB 1.692 43.819 42.059 0.114 0.000 1.149 339 L HN 0.763 nan 8.230 nan 0.000 0.442 340 S N 3.485 119.245 115.700 0.100 0.000 2.614 340 S HA 0.681 5.150 4.470 -0.001 0.000 0.288 340 S C -0.982 173.673 174.600 0.091 0.000 1.137 340 S CA -0.606 57.651 58.200 0.095 0.000 0.992 340 S CB 0.908 64.160 63.200 0.087 0.000 1.026 340 S HN 0.455 nan 8.310 nan 0.000 0.486 341 L N 3.564 124.848 121.223 0.102 0.000 2.346 341 L HA 0.714 5.053 4.340 -0.001 0.000 0.274 341 L C -0.522 176.419 176.870 0.119 0.000 1.007 341 L CA -0.577 54.330 54.840 0.112 0.000 0.818 341 L CB 2.485 44.621 42.059 0.129 0.000 1.284 341 L HN 0.628 nan 8.230 nan 0.000 0.424 342 T N 1.790 116.417 114.554 0.122 0.000 3.071 342 T HA 0.371 4.720 4.350 -0.001 0.000 0.311 342 T C -1.198 173.605 174.700 0.171 0.000 1.042 342 T CA -0.425 61.747 62.100 0.119 0.000 1.028 342 T CB 1.540 70.438 68.868 0.051 0.000 1.068 342 T HN 0.281 nan 8.240 nan 0.000 0.451 343 F N 4.585 124.580 119.950 0.075 0.000 2.411 343 F HA 0.655 5.181 4.527 -0.002 0.000 0.352 343 F C -0.202 175.646 175.800 0.079 0.000 1.123 343 F CA -0.560 57.517 58.000 0.128 0.000 1.044 343 F CB 1.076 40.221 39.000 0.242 0.000 1.135 343 F HN 0.644 nan 8.300 nan 0.000 0.461 344 Q N 4.468 123.849 119.800 -0.698 0.000 2.377 344 Q HA 0.771 5.111 4.340 -0.001 0.000 0.279 344 Q C -2.395 173.308 176.000 -0.495 0.000 1.049 344 Q CA -1.142 54.343 55.803 -0.531 0.000 0.825 344 Q CB 2.537 31.112 28.738 -0.272 0.000 1.401 344 Q HN 0.464 nan 8.270 nan 0.000 0.404 345 V N 1.532 121.307 119.914 -0.231 0.000 2.656 345 V HA 0.623 4.742 4.120 -0.001 0.000 0.307 345 V C -0.763 175.340 176.094 0.015 0.000 1.051 345 V CA -0.438 61.831 62.300 -0.051 0.000 0.893 345 V CB 2.257 34.179 31.823 0.165 0.000 0.999 345 V HN 0.969 nan 8.190 nan 0.000 0.426 346 T N 4.165 118.720 114.554 0.002 0.000 2.807 346 T HA 0.680 5.029 4.350 -0.001 0.000 0.279 346 T C -0.854 173.869 174.700 0.038 0.000 0.993 346 T CA -0.611 61.491 62.100 0.002 0.000 0.970 346 T CB 1.546 70.389 68.868 -0.043 0.000 0.950 346 T HN 0.599 nan 8.240 nan 0.000 0.441 347 E N 1.511 121.742 120.200 0.051 0.000 2.366 347 E HA 0.298 4.647 4.350 -0.001 0.000 0.278 347 E C -0.662 175.957 176.600 0.031 0.000 0.923 347 E CA -0.957 55.475 56.400 0.054 0.000 0.761 347 E CB 1.989 31.743 29.700 0.090 0.000 1.231 347 E HN 0.303 nan 8.360 nan 0.000 0.443 348 K N 1.027 121.442 120.400 0.025 0.000 2.524 348 K HA 0.029 4.348 4.320 -0.001 0.000 0.279 348 K C 0.799 177.424 176.600 0.041 0.000 0.993 348 K CA 0.467 56.772 56.287 0.029 0.000 1.030 348 K CB 0.458 32.977 32.500 0.031 0.000 0.891 348 K HN 0.484 nan 8.250 nan 0.000 0.488 349 T N 3.052 117.632 114.554 0.043 0.000 2.822 349 T HA -0.229 4.120 4.350 -0.001 0.000 0.270 349 T C 1.712 176.461 174.700 0.081 0.000 1.064 349 T CA 1.880 64.013 62.100 0.055 0.000 1.131 349 T CB -0.010 68.888 68.868 0.048 0.000 0.858 349 T HN 0.680 nan 8.240 nan 0.000 0.483 350 Q N 0.835 120.686 119.800 0.086 0.000 2.291 350 Q HA -0.033 4.306 4.340 -0.001 0.000 0.206 350 Q C 1.773 177.891 176.000 0.196 0.000 0.976 350 Q CA 1.124 57.000 55.803 0.121 0.000 0.875 350 Q CB -0.200 28.598 28.738 0.100 0.000 0.927 350 Q HN 0.327 nan 8.270 nan 0.000 0.450 351 R N 0.585 121.172 120.500 0.145 0.000 2.515 351 R HA 0.175 4.515 4.340 -0.001 0.000 0.294 351 R C 1.503 177.764 176.300 -0.064 0.000 1.021 351 R CA -0.086 56.080 56.100 0.111 0.000 1.081 351 R CB 0.192 30.503 30.300 0.018 0.000 1.263 351 R HN 0.264 nan 8.270 nan 0.000 0.557 352 R N 1.244 121.784 120.500 0.067 0.000 2.200 352 R HA -0.155 4.184 4.340 -0.001 0.000 0.234 352 R C 1.825 178.134 176.300 0.015 0.000 1.127 352 R CA 1.750 57.874 56.100 0.041 0.000 0.989 352 R CB -0.242 30.111 30.300 0.090 0.000 0.869 352 R HN 0.459 nan 8.270 nan 0.000 0.459 353 W N -0.141 121.217 121.300 0.097 0.000 2.358 353 W HA -0.204 4.456 4.660 0.000 0.000 0.303 353 W C 1.424 177.996 176.519 0.088 0.000 1.208 353 W CA 0.381 57.772 57.345 0.077 0.000 1.274 353 W CB -1.313 28.187 29.460 0.067 0.000 1.138 353 W HN 0.053 nan 8.180 nan 0.000 0.515 354 F N 2.179 121.231 119.950 -1.496 0.000 2.095 354 F HA -0.177 4.349 4.527 -0.002 0.000 0.298 354 F C 2.471 177.938 175.800 -0.554 0.000 1.104 354 F CA 2.369 59.554 58.000 -1.358 0.000 1.232 354 F CB -0.697 37.451 39.000 -1.421 0.000 0.987 354 F HN -0.241 nan 8.300 nan 0.000 0.475 355 L N -0.320 120.736 121.223 -0.278 0.000 2.056 355 L HA -0.212 4.127 4.340 -0.001 0.000 0.207 355 L C 2.147 178.942 176.870 -0.125 0.000 1.078 355 L CA 1.344 56.086 54.840 -0.164 0.000 0.749 355 L CB -0.882 41.185 42.059 0.014 0.000 0.901 355 L HN 0.077 nan 8.230 nan 0.000 0.433 356 D N 0.241 120.605 120.400 -0.060 0.000 2.178 356 D HA -0.205 4.434 4.640 -0.001 0.000 0.201 356 D C 2.097 178.373 176.300 -0.041 0.000 0.980 356 D CA 1.163 55.170 54.000 0.011 0.000 0.842 356 D CB 0.054 40.899 40.800 0.075 0.000 0.948 356 D HN 0.282 nan 8.370 nan 0.000 0.472 357 K N 0.706 121.033 120.400 -0.122 0.000 2.057 357 K HA -0.063 4.256 4.320 -0.001 0.000 0.206 357 K C 2.321 178.768 176.600 -0.255 0.000 1.050 357 K CA 0.523 56.718 56.287 -0.153 0.000 0.935 357 K CB -0.123 32.272 32.500 -0.174 0.000 0.715 357 K HN 0.049 nan 8.250 nan 0.000 0.439 358 L N 0.658 121.631 121.223 -0.416 0.000 2.043 358 L HA -0.227 4.112 4.340 -0.001 0.000 0.212 358 L C 2.337 178.992 176.870 -0.359 0.000 1.075 358 L CA 1.065 55.607 54.840 -0.497 0.000 0.752 358 L CB -0.465 41.106 42.059 -0.814 0.000 0.891 358 L HN 0.093 nan 8.230 nan 0.000 0.432 359 V N 0.177 120.003 119.914 -0.146 0.000 2.282 359 V HA -0.384 3.735 4.120 -0.001 0.000 0.249 359 V C 2.212 178.309 176.094 0.005 0.000 1.057 359 V CA 2.366 64.714 62.300 0.081 0.000 1.032 359 V CB -0.516 31.394 31.823 0.144 0.000 0.645 359 V HN 0.535 nan 8.190 nan 0.000 0.447 360 D N -0.418 119.956 120.400 -0.043 0.000 2.097 360 D HA -0.169 4.470 4.640 -0.001 0.000 0.197 360 D C 2.173 178.422 176.300 -0.086 0.000 0.984 360 D CA 1.635 55.608 54.000 -0.046 0.000 0.826 360 D CB -0.064 40.706 40.800 -0.049 0.000 0.973 360 D HN 0.587 nan 8.370 nan 0.000 0.460 361 E N -0.235 119.862 120.200 -0.171 0.000 2.047 361 E HA -0.080 4.269 4.350 -0.001 0.000 0.191 361 E C 2.300 178.771 176.600 -0.216 0.000 0.987 361 E CA 0.663 56.888 56.400 -0.291 0.000 0.799 361 E CB -0.000 29.416 29.700 -0.472 0.000 0.752 361 E HN 0.418 nan 8.360 nan 0.000 0.449 362 I N 0.151 120.610 120.570 -0.185 0.000 2.761 362 I HA -0.046 4.123 4.170 -0.001 0.000 0.261 362 I C 1.559 177.759 176.117 0.138 0.000 1.198 362 I CA 0.697 61.912 61.300 -0.142 0.000 1.482 362 I CB -0.326 37.438 38.000 -0.392 0.000 1.100 362 I HN 0.292 nan 8.210 nan 0.000 0.445 363 G N 1.614 110.453 108.800 0.066 0.000 2.155 363 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.257 363 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.257 363 G C 0.081 175.045 174.900 0.106 0.000 0.983 363 G CA 0.509 45.662 45.100 0.089 0.000 0.676 363 G HN 0.358 nan 8.290 nan 0.000 0.528 364 V N -1.780 118.213 119.914 0.131 0.000 3.253 364 V HA 0.907 5.027 4.120 -0.001 0.000 0.300 364 V C 0.668 176.885 176.094 0.205 0.000 1.398 364 V CA 1.220 63.607 62.300 0.144 0.000 1.067 364 V CB 1.639 33.545 31.823 0.138 0.000 1.102 364 V HN 2.423 nan 8.190 nan 0.000 0.455 365 G N 1.326 110.230 108.800 0.173 0.000 2.728 365 G HA2 0.207 4.166 3.960 -0.001 0.000 0.294 365 G HA3 0.207 4.166 3.960 -0.001 0.000 0.294 365 G C -1.332 173.688 174.900 0.201 0.000 1.342 365 G CA 0.598 45.772 45.100 0.123 0.000 0.866 365 G HN 2.465 nan 8.290 nan 0.000 0.534 366 Y N -3.736 116.446 120.300 -0.197 0.000 2.689 366 Y HA 0.760 5.309 4.550 -0.002 0.000 0.333 366 Y C -0.584 175.244 175.900 -0.121 0.000 1.208 366 Y CA -1.347 56.704 58.100 -0.082 0.000 1.055 366 Y CB 0.814 39.239 38.460 -0.058 0.000 1.304 366 Y HN 1.003 nan 8.280 nan 0.000 0.455 367 V N 2.905 122.795 119.914 -0.039 0.000 2.555 367 V HA 0.783 4.902 4.120 -0.001 0.000 0.302 367 V C -0.555 175.544 176.094 0.008 0.000 1.038 367 V CA -0.655 61.590 62.300 -0.092 0.000 0.887 367 V CB 1.371 33.221 31.823 0.044 0.000 0.991 367 V HN 0.931 nan 8.190 nan 0.000 0.434 368 R N 2.016 122.482 120.500 -0.057 0.000 2.888 368 R HA 0.827 5.167 4.340 -0.001 0.000 0.266 368 R C -1.468 174.847 176.300 0.025 0.000 1.020 368 R CA -0.795 55.337 56.100 0.053 0.000 0.963 368 R CB 1.008 31.375 30.300 0.111 0.000 1.197 368 R HN 0.485 nan 8.270 nan 0.000 0.481 369 D N -0.716 119.709 120.400 0.043 0.000 2.198 369 D HA 0.508 5.147 4.640 -0.001 0.000 0.247 369 D C -0.628 175.688 176.300 0.026 0.000 1.010 369 D CA -0.585 53.434 54.000 0.032 0.000 0.880 369 D CB 1.293 42.117 40.800 0.039 0.000 1.209 369 D HN 0.670 nan 8.370 nan 0.000 0.451 370 R N 1.101 121.612 120.500 0.019 0.000 2.499 370 R HA 0.569 4.908 4.340 -0.001 0.000 0.252 370 R C 0.490 176.798 176.300 0.014 0.000 1.309 370 R CA -0.557 55.553 56.100 0.016 0.000 1.425 370 R CB 0.079 30.385 30.300 0.009 0.000 1.392 370 R HN 0.600 nan 8.270 nan 0.000 0.766 371 G N 1.022 109.833 108.800 0.017 0.000 2.846 371 G HA2 -0.348 3.611 3.960 -0.001 0.000 0.225 371 G HA3 -0.348 3.611 3.960 -0.001 0.000 0.225 371 G C 0.594 175.505 174.900 0.019 0.000 1.285 371 G CA -0.021 45.088 45.100 0.016 0.000 1.055 371 G HN 0.622 nan 8.290 nan 0.000 0.579 372 S N -0.391 115.318 115.700 0.016 0.000 2.593 372 S HA 0.577 5.046 4.470 -0.001 0.000 0.217 372 S C 0.625 175.237 174.600 0.019 0.000 0.966 372 S CA 1.010 59.221 58.200 0.019 0.000 0.914 372 S CB 0.575 63.784 63.200 0.015 0.000 0.776 372 S HN 1.284 nan 8.310 nan 0.000 0.523 373 V N 1.072 120.995 119.914 0.015 0.000 2.864 373 V HA 0.668 4.787 4.120 -0.001 0.000 0.314 373 V C -0.328 175.773 176.094 0.012 0.000 1.073 373 V CA -0.548 61.760 62.300 0.012 0.000 0.956 373 V CB 2.170 33.994 31.823 0.002 0.000 1.023 373 V HN 0.341 nan 8.190 nan 0.000 0.435 374 S N 1.601 117.309 115.700 0.013 0.000 2.599 374 S HA 0.647 5.116 4.470 -0.001 0.000 0.294 374 S C -1.529 173.069 174.600 -0.004 0.000 1.094 374 S CA -0.815 57.390 58.200 0.009 0.000 0.931 374 S CB 1.805 65.019 63.200 0.024 0.000 1.093 374 S HN 0.794 nan 8.310 nan 0.000 0.488 375 D N 0.774 121.154 120.400 -0.035 0.000 2.738 375 D HA 0.248 4.887 4.640 -0.001 0.000 0.237 375 D C -1.531 174.704 176.300 -0.108 0.000 1.123 375 D CA -0.288 53.671 54.000 -0.068 0.000 0.856 375 D CB 2.111 42.837 40.800 -0.123 0.000 1.552 375 D HN 0.502 nan 8.370 nan 0.000 0.480 376 Y N 2.287 122.482 120.300 -0.176 0.000 2.320 376 Y HA 0.418 4.967 4.550 -0.001 0.000 0.334 376 Y C -1.130 174.594 175.900 -0.293 0.000 1.055 376 Y CA -0.373 57.599 58.100 -0.214 0.000 1.143 376 Y CB 0.584 38.962 38.460 -0.137 0.000 1.193 376 Y HN 0.191 nan 8.280 nan 0.000 0.477 377 I N 8.030 127.861 120.570 -1.231 0.000 2.545 377 I HA 0.394 4.563 4.170 -0.001 0.000 0.292 377 I C -1.247 174.369 176.117 -0.834 0.000 1.040 377 I CA -0.972 59.785 61.300 -0.905 0.000 1.068 377 I CB 1.707 39.177 38.000 -0.882 0.000 1.251 377 I HN 0.704 nan 8.210 nan 0.000 0.424 378 L N 4.683 125.712 121.223 -0.324 0.000 2.446 378 L HA 0.405 4.745 4.340 -0.001 0.000 0.268 378 L C 0.055 176.989 176.870 0.106 0.000 0.975 378 L CA 0.214 55.027 54.840 -0.044 0.000 0.848 378 L CB 1.834 43.992 42.059 0.165 0.000 1.225 378 L HN 0.629 nan 8.230 nan 0.000 0.410 379 S N 1.373 117.143 115.700 0.117 0.000 2.604 379 S HA 0.154 4.624 4.470 -0.001 0.000 0.235 379 S C 0.172 174.849 174.600 0.129 0.000 1.043 379 S CA -0.331 57.947 58.200 0.130 0.000 0.997 379 S CB 0.388 63.659 63.200 0.118 0.000 0.956 379 S HN 0.632 nan 8.310 nan 0.000 0.535 380 E N 1.657 121.932 120.200 0.124 0.000 2.614 380 E HA -0.001 4.348 4.350 -0.001 0.000 0.245 380 E C 0.645 177.323 176.600 0.130 0.000 1.039 380 E CA -0.251 56.217 56.400 0.112 0.000 0.948 380 E CB 0.244 30.006 29.700 0.104 0.000 0.937 380 E HN 0.136 nan 8.360 nan 0.000 0.498 381 I N 4.517 125.159 120.570 0.119 0.000 2.185 381 I HA -0.342 3.827 4.170 -0.001 0.000 0.246 381 I C 2.120 178.324 176.117 0.146 0.000 1.088 381 I CA 1.771 63.150 61.300 0.131 0.000 1.347 381 I CB -0.155 37.909 38.000 0.106 0.000 1.041 381 I HN 0.371 nan 8.210 nan 0.000 0.415 382 K N 0.090 120.560 120.400 0.118 0.000 2.021 382 K HA 0.001 4.320 4.320 -0.001 0.000 0.205 382 K C -0.572 176.130 176.600 0.171 0.000 1.047 382 K CA 1.199 57.556 56.287 0.115 0.000 0.943 382 K CB -1.394 31.148 32.500 0.069 0.000 0.725 382 K HN 0.160 nan 8.250 nan 0.000 0.439 383 P HA -0.118 nan 4.420 nan 0.000 0.220 383 P C 1.020 178.472 177.300 0.253 0.000 1.148 383 P CA 0.727 63.944 63.100 0.195 0.000 0.803 383 P CB 0.110 31.907 31.700 0.162 0.000 0.782 384 L N -0.981 120.384 121.223 0.236 0.000 2.093 384 L HA -0.152 4.187 4.340 -0.001 0.000 0.208 384 L C 2.359 179.389 176.870 0.267 0.000 1.085 384 L CA 1.928 56.926 54.840 0.264 0.000 0.755 384 L CB -1.414 40.782 42.059 0.228 0.000 0.904 384 L HN 0.077 nan 8.230 nan 0.000 0.435 385 H N -0.686 118.474 119.070 0.151 0.000 2.363 385 H HA -0.151 4.404 4.556 -0.001 0.000 0.301 385 H C 2.010 177.406 175.328 0.114 0.000 1.074 385 H CA 1.706 57.820 56.048 0.109 0.000 1.354 385 H CB 0.010 29.823 29.762 0.086 0.000 1.397 385 H HN 0.497 nan 8.280 nan 0.000 0.516 386 N N 0.102 118.996 118.700 0.323 0.000 2.104 386 N HA -0.202 4.538 4.740 -0.001 0.000 0.190 386 N C 1.964 177.631 175.510 0.261 0.000 1.024 386 N CA 1.653 54.862 53.050 0.265 0.000 0.853 386 N CB -0.653 37.980 38.487 0.243 0.000 1.008 386 N HN 0.258 nan 8.380 nan 0.000 0.424 387 F N 0.732 120.774 119.950 0.153 0.000 2.084 387 F HA 0.089 4.615 4.527 -0.002 0.000 0.296 387 F C 1.925 177.707 175.800 -0.030 0.000 1.111 387 F CA 1.110 59.182 58.000 0.121 0.000 1.224 387 F CB -0.467 38.531 39.000 -0.003 0.000 0.991 387 F HN 0.060 nan 8.300 nan 0.000 0.471 388 L N -0.444 120.659 121.223 -0.199 0.000 2.046 388 L HA -0.236 4.104 4.340 -0.001 0.000 0.208 388 L C 2.354 179.034 176.870 -0.316 0.000 1.077 388 L CA 1.848 56.474 54.840 -0.357 0.000 0.747 388 L CB -1.213 40.752 42.059 -0.156 0.000 0.896 388 L HN 0.164 nan 8.230 nan 0.000 0.432 389 T N -0.745 113.652 114.554 -0.262 0.000 2.737 389 T HA -0.267 4.082 4.350 -0.001 0.000 0.269 389 T C 1.839 176.443 174.700 -0.161 0.000 1.040 389 T CA 1.455 63.416 62.100 -0.232 0.000 1.142 389 T CB -0.132 68.607 68.868 -0.215 0.000 0.861 389 T HN 0.427 nan 8.240 nan 0.000 0.456 390 Q N -0.521 119.208 119.800 -0.119 0.000 2.331 390 Q HA 0.179 4.518 4.340 -0.001 0.000 0.203 390 Q C 2.090 178.041 176.000 -0.083 0.000 0.944 390 Q CA 0.461 56.244 55.803 -0.033 0.000 0.892 390 Q CB -0.011 28.815 28.738 0.147 0.000 0.983 390 Q HN 0.343 nan 8.270 nan 0.000 0.482 391 L N 0.575 121.604 121.223 -0.323 0.000 2.168 391 L HA -0.085 4.254 4.340 -0.001 0.000 0.203 391 L C 2.392 179.151 176.870 -0.185 0.000 1.078 391 L CA 1.200 55.854 54.840 -0.311 0.000 0.780 391 L CB -0.319 41.279 42.059 -0.769 0.000 0.939 391 L HN 0.100 nan 8.230 nan 0.000 0.451 392 Q N 0.918 120.572 119.800 -0.242 0.000 2.182 392 Q HA -0.216 4.123 4.340 -0.001 0.000 0.213 392 Q C -0.881 174.987 176.000 -0.219 0.000 1.000 392 Q CA 2.741 58.426 55.803 -0.197 0.000 0.889 392 Q CB -1.612 27.008 28.738 -0.196 0.000 0.932 392 Q HN 0.392 nan 8.270 nan 0.000 0.415 393 P HA -0.042 nan 4.420 nan 0.000 0.242 393 P C 0.349 177.290 177.300 -0.598 0.000 1.197 393 P CA 0.713 63.521 63.100 -0.486 0.000 0.765 393 P CB -0.315 31.018 31.700 -0.612 0.000 0.936 394 F N -0.938 118.958 119.950 -0.091 0.000 2.704 394 F HA 0.257 4.784 4.527 -0.001 0.000 0.304 394 F C 1.387 177.142 175.800 -0.075 0.000 1.094 394 F CA -0.363 57.592 58.000 -0.076 0.000 1.275 394 F CB -0.288 38.662 39.000 -0.082 0.000 1.073 394 F HN -0.274 nan 8.300 nan 0.000 0.586 395 L N 0.369 121.615 121.223 0.039 0.000 2.436 395 L HA 0.204 4.543 4.340 -0.001 0.000 0.265 395 L C 1.091 177.957 176.870 -0.007 0.000 1.168 395 L CA 0.152 54.999 54.840 0.011 0.000 0.815 395 L CB 0.995 43.045 42.059 -0.016 0.000 1.109 395 L HN -0.031 nan 8.230 nan 0.000 0.462 396 K N 0.895 121.290 120.400 -0.007 0.000 2.424 396 K HA 0.279 4.598 4.320 -0.001 0.000 0.200 396 K C 1.424 178.011 176.600 -0.022 0.000 1.279 396 K CA 0.145 56.423 56.287 -0.016 0.000 0.918 396 K CB 0.392 32.885 32.500 -0.011 0.000 1.287 396 K HN 0.426 nan 8.250 nan 0.000 0.502 397 L N 0.487 121.697 121.223 -0.022 0.000 2.477 397 L HA 0.132 4.471 4.340 -0.001 0.000 0.220 397 L C 0.596 177.454 176.870 -0.020 0.000 1.106 397 L CA 0.805 55.630 54.840 -0.024 0.000 0.851 397 L CB 0.224 42.264 42.059 -0.031 0.000 0.994 397 L HN -0.019 nan 8.230 nan 0.000 0.462 398 K N -0.646 119.747 120.400 -0.013 0.000 2.676 398 K HA 0.105 4.425 4.320 -0.001 0.000 0.205 398 K C 1.079 177.672 176.600 -0.012 0.000 1.084 398 K CA -0.110 56.174 56.287 -0.004 0.000 1.057 398 K CB 0.829 33.341 32.500 0.019 0.000 0.791 398 K HN 0.041 nan 8.250 nan 0.000 0.484 399 Q N 1.930 121.713 119.800 -0.030 0.000 2.084 399 Q HA -0.122 4.218 4.340 -0.001 0.000 0.202 399 Q C 1.457 177.423 176.000 -0.057 0.000 0.978 399 Q CA 1.614 57.386 55.803 -0.051 0.000 0.844 399 Q CB 0.280 28.980 28.738 -0.063 0.000 0.898 399 Q HN 0.196 nan 8.270 nan 0.000 0.426 400 K N 0.043 120.413 120.400 -0.050 0.000 2.002 400 K HA -0.196 4.123 4.320 -0.001 0.000 0.209 400 K C 2.229 178.799 176.600 -0.050 0.000 1.048 400 K CA 1.625 57.878 56.287 -0.057 0.000 0.930 400 K CB -0.139 32.330 32.500 -0.050 0.000 0.714 400 K HN 0.393 nan 8.250 nan 0.000 0.438 401 Q N 0.601 120.385 119.800 -0.026 0.000 2.181 401 Q HA -0.129 4.210 4.340 -0.001 0.000 0.205 401 Q C 2.036 178.034 176.000 -0.004 0.000 0.980 401 Q CA 1.625 57.423 55.803 -0.007 0.000 0.862 401 Q CB -0.520 28.226 28.738 0.014 0.000 0.905 401 Q HN 0.264 nan 8.270 nan 0.000 0.429 402 A N 2.292 125.105 122.820 -0.011 0.000 1.877 402 A HA -0.180 4.140 4.320 -0.001 0.000 0.216 402 A C 1.995 179.545 177.584 -0.057 0.000 1.186 402 A CA 1.564 53.589 52.037 -0.020 0.000 0.620 402 A CB -0.516 18.456 19.000 -0.047 0.000 0.822 402 A HN 0.385 nan 8.150 nan 0.000 0.443 403 N N -0.218 118.433 118.700 -0.082 0.000 2.396 403 N HA 0.004 4.743 4.740 -0.001 0.000 0.180 403 N C 1.598 177.037 175.510 -0.120 0.000 1.028 403 N CA 0.725 53.710 53.050 -0.109 0.000 0.893 403 N CB -0.204 38.211 38.487 -0.120 0.000 0.967 403 N HN 0.481 nan 8.380 nan 0.000 0.440 404 L N 0.245 121.405 121.223 -0.105 0.000 2.109 404 L HA -0.052 4.287 4.340 -0.001 0.000 0.207 404 L C 2.147 178.987 176.870 -0.051 0.000 1.086 404 L CA 0.544 55.306 54.840 -0.129 0.000 0.760 404 L CB -0.153 41.858 42.059 -0.080 0.000 0.910 404 L HN -0.064 nan 8.230 nan 0.000 0.437 405 V N 0.226 120.138 119.914 -0.002 0.000 2.307 405 V HA -0.288 3.831 4.120 -0.001 0.000 0.245 405 V C 2.394 178.523 176.094 0.059 0.000 1.045 405 V CA 1.538 63.869 62.300 0.052 0.000 1.024 405 V CB -0.283 31.583 31.823 0.073 0.000 0.651 405 V HN 0.313 nan 8.190 nan 0.000 0.449 406 L N -0.022 121.206 121.223 0.008 0.000 1.970 406 L HA -0.273 4.066 4.340 -0.001 0.000 0.212 406 L C 2.602 179.523 176.870 0.085 0.000 1.071 406 L CA 2.362 57.217 54.840 0.025 0.000 0.751 406 L CB -0.787 41.203 42.059 -0.115 0.000 0.889 406 L HN 0.308 nan 8.230 nan 0.000 0.432 407 K N 0.707 121.100 120.400 -0.011 0.000 2.089 407 K HA -0.247 4.072 4.320 -0.001 0.000 0.210 407 K C 2.083 178.734 176.600 0.086 0.000 1.048 407 K CA 1.821 58.081 56.287 -0.046 0.000 0.926 407 K CB -0.229 32.102 32.500 -0.281 0.000 0.714 407 K HN 0.246 nan 8.250 nan 0.000 0.448 408 I N 0.881 121.534 120.570 0.139 0.000 2.226 408 I HA -0.293 3.876 4.170 -0.001 0.000 0.245 408 I C 2.265 178.508 176.117 0.209 0.000 1.100 408 I CA 1.188 62.662 61.300 0.289 0.000 1.374 408 I CB -0.169 37.978 38.000 0.244 0.000 1.057 408 I HN 0.231 nan 8.210 nan 0.000 0.413 409 I N 0.548 121.226 120.570 0.180 0.000 2.226 409 I HA -0.281 3.888 4.170 -0.001 0.000 0.245 409 I C 2.331 178.530 176.117 0.137 0.000 1.100 409 I CA 1.544 62.945 61.300 0.168 0.000 1.374 409 I CB -0.442 37.688 38.000 0.216 0.000 1.057 409 I HN 0.252 nan 8.210 nan 0.000 0.413 410 E N 0.330 120.618 120.200 0.146 0.000 2.153 410 E HA -0.205 4.144 4.350 -0.001 0.000 0.194 410 E C 1.482 178.148 176.600 0.111 0.000 0.988 410 E CA 0.738 57.198 56.400 0.099 0.000 0.811 410 E CB -0.010 29.756 29.700 0.110 0.000 0.746 410 E HN 0.395 nan 8.360 nan 0.000 0.466 411 Q N 0.239 120.134 119.800 0.158 0.000 2.228 411 Q HA 0.133 4.472 4.340 -0.001 0.000 0.211 411 Q C 1.602 177.691 176.000 0.149 0.000 0.890 411 Q CA 0.120 56.026 55.803 0.172 0.000 0.953 411 Q CB 0.349 29.251 28.738 0.272 0.000 1.053 411 Q HN 0.378 nan 8.270 nan 0.000 0.471 412 L N 1.438 122.741 121.223 0.134 0.000 2.007 412 L HA -0.088 4.251 4.340 -0.001 0.000 0.205 412 L C -0.449 176.503 176.870 0.137 0.000 1.073 412 L CA 1.269 56.191 54.840 0.138 0.000 0.744 412 L CB -1.339 40.794 42.059 0.124 0.000 0.898 412 L HN 0.153 nan 8.230 nan 0.000 0.435 413 P HA -0.192 nan 4.420 nan 0.000 0.215 413 P C 1.636 178.998 177.300 0.104 0.000 1.157 413 P CA 2.164 65.319 63.100 0.092 0.000 0.868 413 P CB -0.097 31.642 31.700 0.064 0.000 0.788 414 S N -0.149 115.613 115.700 0.103 0.000 2.447 414 S HA 0.024 4.493 4.470 -0.001 0.000 0.233 414 S C 2.176 176.857 174.600 0.135 0.000 1.006 414 S CA 0.868 59.130 58.200 0.102 0.000 0.957 414 S CB -1.222 62.031 63.200 0.088 0.000 0.773 414 S HN 0.170 nan 8.310 nan 0.000 0.507 415 A N 1.229 124.152 122.820 0.172 0.000 2.119 415 A HA 0.186 4.505 4.320 -0.001 0.000 0.217 415 A C 2.107 179.924 177.584 0.389 0.000 1.153 415 A CA 1.021 53.217 52.037 0.266 0.000 0.692 415 A CB -0.377 18.782 19.000 0.265 0.000 0.799 415 A HN 0.440 nan 8.150 nan 0.000 0.458 416 K N -0.075 120.483 120.400 0.265 0.000 2.155 416 K HA 0.018 4.338 4.320 -0.001 0.000 0.203 416 K C 1.766 178.486 176.600 0.200 0.000 1.052 416 K CA 1.167 57.579 56.287 0.208 0.000 0.948 416 K CB -0.024 32.537 32.500 0.101 0.000 0.728 416 K HN 0.427 nan 8.250 nan 0.000 0.448 417 E N 0.092 120.396 120.200 0.174 0.000 2.025 417 E HA 0.130 4.480 4.350 -0.001 0.000 0.198 417 E C -0.021 176.695 176.600 0.192 0.000 0.955 417 E CA 0.530 57.017 56.400 0.145 0.000 0.862 417 E CB -0.314 29.441 29.700 0.091 0.000 0.837 417 E HN -0.133 nan 8.360 nan 0.000 0.488 418 S N 2.145 117.921 115.700 0.127 0.000 2.525 418 S HA 0.031 4.500 4.470 -0.001 0.000 0.285 418 S C -1.981 172.633 174.600 0.024 0.000 1.283 418 S CA -0.734 57.513 58.200 0.079 0.000 1.072 418 S CB 0.700 63.922 63.200 0.037 0.000 0.867 418 S HN 0.092 nan 8.310 nan 0.000 0.492 419 P HA -0.008 nan 4.420 nan 0.000 0.226 419 P C 0.488 177.619 177.300 -0.281 0.000 1.153 419 P CA 0.635 63.445 63.100 -0.483 0.000 0.777 419 P CB 0.217 31.709 31.700 -0.347 0.000 0.794 420 D N -0.990 119.332 120.400 -0.130 0.000 2.240 420 D HA -0.065 4.574 4.640 -0.001 0.000 0.206 420 D C 1.817 178.054 176.300 -0.106 0.000 0.963 420 D CA 0.907 54.843 54.000 -0.106 0.000 0.863 420 D CB -0.107 40.651 40.800 -0.070 0.000 0.973 420 D HN -0.006 nan 8.370 nan 0.000 0.501 421 K N 0.157 120.519 120.400 -0.062 0.000 2.288 421 K HA -0.054 4.266 4.320 -0.001 0.000 0.201 421 K C 1.630 178.177 176.600 -0.089 0.000 1.048 421 K CA 0.377 56.625 56.287 -0.065 0.000 0.956 421 K CB -0.522 31.983 32.500 0.008 0.000 0.746 421 K HN -0.000 nan 8.250 nan 0.000 0.461 422 F N 0.711 120.520 119.950 -0.236 0.000 2.098 422 F HA -0.018 4.508 4.527 -0.002 0.000 0.294 422 F C 1.584 177.208 175.800 -0.293 0.000 1.107 422 F CA 1.301 59.150 58.000 -0.252 0.000 1.234 422 F CB -0.356 38.398 39.000 -0.410 0.000 1.002 422 F HN -0.058 nan 8.300 nan 0.000 0.472 423 L N 0.193 121.286 121.223 -0.216 0.000 1.997 423 L HA -0.311 4.029 4.340 -0.001 0.000 0.216 423 L C 2.540 179.155 176.870 -0.425 0.000 1.074 423 L CA 2.169 56.837 54.840 -0.286 0.000 0.763 423 L CB -0.963 40.981 42.059 -0.191 0.000 0.890 423 L HN 0.239 nan 8.230 nan 0.000 0.434 424 E N -0.047 119.882 120.200 -0.453 0.000 2.086 424 E HA -0.244 4.105 4.350 -0.001 0.000 0.200 424 E C 2.139 177.977 176.600 -1.271 0.000 1.012 424 E CA 2.030 57.999 56.400 -0.719 0.000 0.812 424 E CB 0.040 29.394 29.700 -0.577 0.000 0.743 424 E HN 0.306 nan 8.360 nan 0.000 0.453 425 V N 0.217 119.501 119.914 -1.049 0.000 2.515 425 V HA -0.266 3.853 4.120 -0.001 0.000 0.250 425 V C 2.415 178.101 176.094 -0.681 0.000 1.058 425 V CA 1.418 63.061 62.300 -1.096 0.000 1.064 425 V CB -0.355 31.145 31.823 -0.538 0.000 0.675 425 V HN 0.517 nan 8.190 nan 0.000 0.461 426 C N -0.072 118.851 119.300 -0.629 0.000 2.437 426 C HA -0.099 4.361 4.460 -0.001 0.000 0.283 426 C C 2.865 177.693 174.990 -0.270 0.000 1.424 426 C CA 1.471 60.227 59.018 -0.437 0.000 1.782 426 C CB -1.301 26.163 27.740 -0.460 0.000 1.833 426 C HN 0.627 nan 8.230 nan 0.000 0.532 427 T N -0.525 113.825 114.554 -0.340 0.000 2.851 427 T HA -0.137 4.212 4.350 -0.001 0.000 0.262 427 T C 1.610 176.400 174.700 0.149 0.000 1.043 427 T CA 1.135 63.151 62.100 -0.140 0.000 1.140 427 T CB -0.206 68.528 68.868 -0.223 0.000 0.872 427 T HN 0.720 nan 8.240 nan 0.000 0.446 428 W N 1.095 122.349 121.300 -0.077 0.000 2.317 428 W HA -0.195 4.465 4.660 -0.001 0.000 0.318 428 W C 2.574 179.062 176.519 -0.051 0.000 1.227 428 W CA 0.527 57.839 57.345 -0.056 0.000 1.269 428 W CB -0.841 28.587 29.460 -0.053 0.000 1.155 428 W HN 0.078 nan 8.180 nan 0.000 0.484 429 V N 0.723 120.747 119.914 0.183 0.000 2.490 429 V HA -0.294 3.825 4.120 -0.001 0.000 0.250 429 V C 1.472 177.598 176.094 0.052 0.000 1.061 429 V CA 2.754 65.104 62.300 0.082 0.000 1.064 429 V CB -0.646 31.187 31.823 0.017 0.000 0.670 429 V HN -0.003 nan 8.190 nan 0.000 0.461 430 D N 0.140 120.563 120.400 0.039 0.000 2.092 430 D HA -0.191 4.448 4.640 -0.001 0.000 0.193 430 D C 2.377 178.701 176.300 0.040 0.000 0.994 430 D CA 2.042 56.056 54.000 0.023 0.000 0.828 430 D CB -0.308 40.496 40.800 0.008 0.000 0.963 430 D HN 0.667 nan 8.370 nan 0.000 0.450 431 Q N -0.144 119.699 119.800 0.072 0.000 2.152 431 Q HA -0.154 4.185 4.340 -0.001 0.000 0.206 431 Q C 2.381 178.402 176.000 0.034 0.000 0.985 431 Q CA 0.876 56.713 55.803 0.056 0.000 0.863 431 Q CB -0.126 28.657 28.738 0.074 0.000 0.904 431 Q HN 0.417 nan 8.270 nan 0.000 0.422 432 I N 0.830 121.426 120.570 0.043 0.000 2.163 432 I HA -0.257 3.912 4.170 -0.001 0.000 0.240 432 I C 2.504 178.633 176.117 0.020 0.000 1.081 432 I CA 1.000 62.318 61.300 0.029 0.000 1.353 432 I CB -0.505 37.520 38.000 0.041 0.000 1.054 432 I HN 0.150 nan 8.210 nan 0.000 0.407 433 A N 0.777 123.609 122.820 0.021 0.000 1.978 433 A HA -0.186 4.133 4.320 -0.001 0.000 0.220 433 A C 2.518 180.106 177.584 0.007 0.000 1.170 433 A CA 1.894 53.938 52.037 0.012 0.000 0.636 433 A CB -0.786 18.220 19.000 0.010 0.000 0.810 433 A HN 0.465 nan 8.150 nan 0.000 0.448 434 A N -0.167 122.658 122.820 0.009 0.000 1.877 434 A HA -0.051 4.268 4.320 -0.001 0.000 0.216 434 A C 2.155 179.740 177.584 0.000 0.000 1.186 434 A CA 1.515 53.555 52.037 0.005 0.000 0.620 434 A CB -0.592 18.413 19.000 0.008 0.000 0.822 434 A HN 0.478 nan 8.150 nan 0.000 0.443 435 L N -0.214 121.009 121.223 0.000 0.000 2.093 435 L HA -0.116 4.223 4.340 -0.001 0.000 0.208 435 L C 0.841 177.707 176.870 -0.007 0.000 1.085 435 L CA 0.302 55.139 54.840 -0.005 0.000 0.755 435 L CB -0.709 41.346 42.059 -0.007 0.000 0.904 435 L HN 0.352 nan 8.230 nan 0.000 0.435 436 N N 0.219 118.917 118.700 -0.004 0.000 2.294 436 N HA -0.006 4.733 4.740 -0.001 0.000 0.248 436 N C -0.192 175.311 175.510 -0.011 0.000 1.300 436 N CA -0.033 53.012 53.050 -0.008 0.000 0.925 436 N CB 0.146 38.630 38.487 -0.005 0.000 1.188 436 N HN -0.056 nan 8.380 nan 0.000 0.512 437 D N -0.363 120.028 120.400 -0.015 0.000 2.896 437 D HA 0.026 4.665 4.640 -0.001 0.000 0.240 437 D C -0.163 176.129 176.300 -0.013 0.000 1.193 437 D CA 0.131 54.121 54.000 -0.016 0.000 0.983 437 D CB -0.552 40.235 40.800 -0.021 0.000 1.074 437 D HN 0.176 nan 8.370 nan 0.000 0.496 438 S N 0.985 116.680 115.700 -0.008 0.000 2.531 438 S HA 0.139 4.609 4.470 -0.001 0.000 0.279 438 S C 1.139 175.736 174.600 -0.005 0.000 1.305 438 S CA -0.074 58.123 58.200 -0.005 0.000 1.058 438 S CB 0.596 63.795 63.200 -0.001 0.000 0.899 438 S HN 0.403 nan 8.310 nan 0.000 0.493 439 K N 1.738 122.135 120.400 -0.004 0.000 2.735 439 K HA 0.080 4.399 4.320 -0.001 0.000 0.197 439 K C 1.008 177.607 176.600 -0.001 0.000 1.468 439 K CA 0.264 56.549 56.287 -0.004 0.000 1.109 439 K CB -0.611 31.885 32.500 -0.006 0.000 1.732 439 K HN 0.579 nan 8.250 nan 0.000 0.541 440 T N 0.737 115.290 114.554 -0.000 0.000 3.366 440 T HA 0.174 4.523 4.350 -0.001 0.000 0.249 440 T C 0.289 174.992 174.700 0.006 0.000 1.028 440 T CA -0.452 61.650 62.100 0.003 0.000 0.938 440 T CB -0.354 68.515 68.868 0.002 0.000 1.046 440 T HN 0.147 nan 8.240 nan 0.000 0.587 441 R N 1.053 121.556 120.500 0.005 0.000 2.347 441 R HA 0.308 4.648 4.340 -0.001 0.000 0.304 441 R C 0.793 177.099 176.300 0.010 0.000 1.072 441 R CA -0.232 55.873 56.100 0.008 0.000 0.980 441 R CB 0.485 30.788 30.300 0.005 0.000 0.986 441 R HN -0.067 nan 8.270 nan 0.000 0.448 442 K N 2.139 122.548 120.400 0.015 0.000 2.403 442 K HA 0.120 4.439 4.320 -0.001 0.000 0.199 442 K C -0.160 176.453 176.600 0.021 0.000 1.199 442 K CA 0.641 56.939 56.287 0.018 0.000 0.924 442 K CB 0.529 33.043 32.500 0.023 0.000 1.137 442 K HN 0.578 nan 8.250 nan 0.000 0.510 443 T N 3.074 117.644 114.554 0.026 0.000 2.891 443 T HA 0.205 4.554 4.350 -0.001 0.000 0.315 443 T C 0.324 175.017 174.700 -0.012 0.000 1.054 443 T CA -0.349 61.766 62.100 0.024 0.000 0.958 443 T CB 0.776 69.681 68.868 0.062 0.000 1.008 443 T HN 0.240 nan 8.240 nan 0.000 0.521 444 T N -0.697 113.840 114.554 -0.029 0.000 2.910 444 T HA 0.379 4.728 4.350 -0.001 0.000 0.279 444 T C 1.878 176.521 174.700 -0.094 0.000 0.989 444 T CA -0.185 61.884 62.100 -0.050 0.000 0.968 444 T CB 1.228 70.076 68.868 -0.034 0.000 1.135 444 T HN 0.320 nan 8.240 nan 0.000 0.562 445 S N -0.386 115.251 115.700 -0.105 0.000 2.419 445 S HA -0.164 4.305 4.470 -0.001 0.000 0.233 445 S C 1.805 176.339 174.600 -0.111 0.000 1.016 445 S CA 1.488 59.602 58.200 -0.143 0.000 0.974 445 S CB -0.830 62.279 63.200 -0.152 0.000 0.786 445 S HN 0.854 nan 8.310 nan 0.000 0.492 446 E N 2.027 122.183 120.200 -0.074 0.000 2.038 446 E HA -0.174 4.175 4.350 -0.001 0.000 0.195 446 E C 2.222 178.797 176.600 -0.043 0.000 1.000 446 E CA 2.214 58.584 56.400 -0.051 0.000 0.803 446 E CB -1.026 28.654 29.700 -0.032 0.000 0.750 446 E HN 0.714 nan 8.360 nan 0.000 0.448 447 T N -1.521 113.008 114.554 -0.041 0.000 2.929 447 T HA -0.098 4.251 4.350 -0.001 0.000 0.271 447 T C 1.786 176.473 174.700 -0.023 0.000 1.085 447 T CA 1.369 63.461 62.100 -0.013 0.000 1.125 447 T CB -0.444 68.430 68.868 0.010 0.000 0.874 447 T HN 0.050 nan 8.240 nan 0.000 0.494 448 V N 1.004 120.852 119.914 -0.109 0.000 2.970 448 V HA 0.050 4.169 4.120 -0.001 0.000 0.260 448 V C 2.800 178.884 176.094 -0.016 0.000 1.100 448 V CA 1.437 63.664 62.300 -0.121 0.000 1.122 448 V CB -0.911 30.802 31.823 -0.184 0.000 0.721 448 V HN 0.398 nan 8.190 nan 0.000 0.483 449 R N 1.556 122.041 120.500 -0.025 0.000 2.127 449 R HA -0.064 4.275 4.340 -0.001 0.000 0.238 449 R C 1.825 178.133 176.300 0.014 0.000 1.134 449 R CA 1.352 57.444 56.100 -0.014 0.000 0.975 449 R CB -0.653 29.636 30.300 -0.018 0.000 0.865 449 R HN 0.471 nan 8.270 nan 0.000 0.447 450 A N 0.046 122.888 122.820 0.037 0.000 2.150 450 A HA 0.034 4.353 4.320 -0.001 0.000 0.220 450 A C 1.018 178.651 177.584 0.083 0.000 1.356 450 A CA 0.531 52.602 52.037 0.057 0.000 1.145 450 A CB -0.356 18.686 19.000 0.070 0.000 0.826 450 A HN 0.193 nan 8.150 nan 0.000 0.524 451 V N -0.165 119.792 119.914 0.072 0.000 3.177 451 V HA 0.333 4.452 4.120 -0.001 0.000 0.342 451 V C -0.186 175.937 176.094 0.049 0.000 1.379 451 V CA 0.001 62.353 62.300 0.087 0.000 1.191 451 V CB -0.450 31.418 31.823 0.075 0.000 1.167 451 V HN 0.477 nan 8.190 nan 0.000 0.471 452 L N 2.122 123.367 121.223 0.036 0.000 2.277 452 L HA 0.683 5.022 4.340 -0.001 0.000 0.284 452 L C -0.746 176.139 176.870 0.026 0.000 1.028 452 L CA -0.189 54.665 54.840 0.023 0.000 0.835 452 L CB 0.997 43.063 42.059 0.012 0.000 1.215 452 L HN 0.257 nan 8.230 nan 0.000 0.425 453 D N 0.000 120.416 120.400 0.027 0.000 6.856 453 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 453 D CA 0.000 54.014 54.000 0.023 0.000 0.868 453 D CB 0.000 40.816 40.800 0.027 0.000 0.688 453 D HN 0.000 nan 8.370 nan 0.000 0.683