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 2i3q_1_B DATA FIRST_RESID 302 DATA SEQUENCE NTKYNKEFLL YLAGFVDGDG SIIAQIAPNQ SYKFKHQLSL TFVVTQKTQR 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 0.000 175.473 175.510 -0.062 0.000 1.280 302 N CA 0.000 53.051 53.050 0.002 0.000 0.885 302 N CB 0.000 38.492 38.487 0.009 0.000 1.341 303 T N 0.870 115.347 114.554 -0.128 0.000 2.907 303 T HA 0.296 4.646 4.350 -0.001 0.000 0.298 303 T C 0.066 174.486 174.700 -0.468 0.000 1.017 303 T CA 0.146 62.080 62.100 -0.276 0.000 1.118 303 T CB 0.371 69.046 68.868 -0.322 0.000 0.948 303 T HN 0.217 nan 8.240 nan 0.000 0.531 304 K N 4.059 124.251 120.400 -0.346 0.000 2.234 304 K HA 0.371 4.690 4.320 -0.001 0.000 0.277 304 K C -1.069 175.361 176.600 -0.283 0.000 1.038 304 K CA -0.712 55.422 56.287 -0.256 0.000 0.888 304 K CB 0.703 33.148 32.500 -0.091 0.000 1.091 304 K HN 0.476 nan 8.250 nan 0.000 0.467 305 Y N 0.994 121.367 120.300 0.121 0.000 2.335 305 Y HA 0.070 4.619 4.550 -0.001 0.000 0.323 305 Y C 0.959 176.957 175.900 0.163 0.000 1.224 305 Y CA -1.040 57.162 58.100 0.169 0.000 1.241 305 Y CB 0.650 39.300 38.460 0.316 0.000 1.235 305 Y HN 0.623 nan 8.280 nan 0.000 0.492 306 N N 2.457 121.359 118.700 0.338 0.000 2.468 306 N HA -0.067 4.672 4.740 -0.001 0.000 0.265 306 N C 1.026 176.676 175.510 0.234 0.000 1.199 306 N CA 0.043 53.229 53.050 0.225 0.000 0.928 306 N CB 0.808 39.395 38.487 0.167 0.000 1.059 306 N HN 0.725 nan 8.380 nan 0.000 0.467 307 K N 4.081 124.560 120.400 0.133 0.000 2.032 307 K HA -0.239 4.080 4.320 -0.001 0.000 0.218 307 K C 1.291 177.829 176.600 -0.102 0.000 1.054 307 K CA 2.087 58.391 56.287 0.028 0.000 0.941 307 K CB -0.040 32.474 32.500 0.024 0.000 0.720 307 K HN 0.681 nan 8.250 nan 0.000 0.449 308 E N -0.874 119.311 120.200 -0.024 0.000 2.153 308 E HA -0.185 4.164 4.350 -0.001 0.000 0.194 308 E C 1.985 178.601 176.600 0.027 0.000 0.988 308 E CA 1.121 57.502 56.400 -0.032 0.000 0.811 308 E CB -0.316 29.394 29.700 0.016 0.000 0.746 308 E HN 0.424 nan 8.360 nan 0.000 0.466 309 F N 1.706 121.643 119.950 -0.023 0.000 2.171 309 F HA -0.129 4.397 4.527 -0.001 0.000 0.300 309 F C 1.858 177.673 175.800 0.025 0.000 1.090 309 F CA 1.150 59.153 58.000 0.006 0.000 1.293 309 F CB -0.169 38.841 39.000 0.017 0.000 1.013 309 F HN -0.118 nan 8.300 nan 0.000 0.486 310 L N -0.355 120.721 121.223 -0.244 0.000 2.109 310 L HA -0.180 4.159 4.340 -0.001 0.000 0.207 310 L C 2.485 179.126 176.870 -0.382 0.000 1.086 310 L CA 0.863 55.492 54.840 -0.352 0.000 0.760 310 L CB -0.674 41.341 42.059 -0.073 0.000 0.910 310 L HN 0.218 nan 8.230 nan 0.000 0.437 311 L N -1.488 119.449 121.223 -0.476 0.000 1.994 311 L HA -0.276 4.063 4.340 -0.001 0.000 0.208 311 L C 2.616 179.388 176.870 -0.163 0.000 1.071 311 L CA 1.558 56.142 54.840 -0.427 0.000 0.745 311 L CB -0.673 41.161 42.059 -0.375 0.000 0.892 311 L HN 0.189 nan 8.230 nan 0.000 0.431 312 Y N 0.250 120.437 120.300 -0.188 0.000 2.089 312 Y HA -0.314 4.235 4.550 -0.001 0.000 0.282 312 Y C 2.403 178.271 175.900 -0.055 0.000 1.139 312 Y CA 1.690 59.742 58.100 -0.080 0.000 1.123 312 Y CB -0.355 38.080 38.460 -0.042 0.000 0.980 312 Y HN 0.017 nan 8.280 nan 0.000 0.493 313 L N 0.933 122.144 121.223 -0.019 0.000 2.081 313 L HA -0.182 4.157 4.340 -0.001 0.000 0.212 313 L C 2.434 179.304 176.870 0.000 0.000 1.080 313 L CA 2.147 56.953 54.840 -0.057 0.000 0.754 313 L CB -1.483 40.324 42.059 -0.421 0.000 0.893 313 L HN 0.372 nan 8.230 nan 0.000 0.433 314 A N -0.865 121.919 122.820 -0.061 0.000 1.902 314 A HA -0.066 4.253 4.320 -0.001 0.000 0.217 314 A C 2.353 179.931 177.584 -0.010 0.000 1.181 314 A CA 1.553 53.593 52.037 0.005 0.000 0.623 314 A CB -1.448 17.579 19.000 0.045 0.000 0.818 314 A HN 0.516 nan 8.150 nan 0.000 0.443 315 G N -1.558 107.191 108.800 -0.084 0.000 2.404 315 G HA2 -0.192 3.767 3.960 -0.001 0.000 0.215 315 G HA3 -0.192 3.767 3.960 -0.001 0.000 0.215 315 G C 1.462 176.282 174.900 -0.133 0.000 1.174 315 G CA 1.038 46.064 45.100 -0.123 0.000 0.780 315 G HN 0.446 nan 8.290 nan 0.000 0.537 316 F N 0.950 120.722 119.950 -0.297 0.000 2.171 316 F HA -0.061 4.465 4.527 -0.001 0.000 0.300 316 F C 2.701 178.455 175.800 -0.076 0.000 1.090 316 F CA 1.093 58.963 58.000 -0.216 0.000 1.293 316 F CB -0.011 38.894 39.000 -0.158 0.000 1.013 316 F HN 0.004 nan 8.300 nan 0.000 0.486 317 V N -0.035 119.970 119.914 0.152 0.000 2.307 317 V HA -0.279 3.841 4.120 -0.001 0.000 0.245 317 V C 1.934 178.032 176.094 0.008 0.000 1.045 317 V CA 2.168 64.558 62.300 0.150 0.000 1.024 317 V CB -0.592 31.416 31.823 0.307 0.000 0.651 317 V HN 0.216 nan 8.190 nan 0.000 0.449 318 D N 0.261 120.649 120.400 -0.021 0.000 2.218 318 D HA -0.087 4.553 4.640 -0.001 0.000 0.204 318 D C 1.997 178.226 176.300 -0.118 0.000 0.976 318 D CA 1.404 55.373 54.000 -0.052 0.000 0.853 318 D CB -0.294 40.477 40.800 -0.048 0.000 0.939 318 D HN 0.484 nan 8.370 nan 0.000 0.481 319 G N 0.172 108.849 108.800 -0.204 0.000 2.551 319 G HA2 -0.138 3.822 3.960 -0.001 0.000 0.214 319 G HA3 -0.138 3.822 3.960 -0.001 0.000 0.214 319 G C 1.077 175.784 174.900 -0.323 0.000 1.250 319 G CA 0.359 45.281 45.100 -0.297 0.000 0.825 319 G HN 0.091 nan 8.290 nan 0.000 0.549 320 D N 0.417 120.535 120.400 -0.471 0.000 2.398 320 D HA 0.213 4.852 4.640 -0.001 0.000 0.210 320 D C 1.284 177.470 176.300 -0.189 0.000 1.094 320 D CA 0.074 53.860 54.000 -0.358 0.000 0.839 320 D CB 0.753 41.250 40.800 -0.504 0.000 0.963 320 D HN 0.263 nan 8.370 nan 0.000 0.506 321 G N -0.237 108.481 108.800 -0.138 0.000 2.557 321 G HA2 0.448 4.407 3.960 -0.001 0.000 0.292 321 G HA3 0.448 4.407 3.960 -0.001 0.000 0.292 321 G C -0.592 174.247 174.900 -0.101 0.000 1.237 321 G CA -0.258 44.777 45.100 -0.108 0.000 0.978 321 G HN 0.029 nan 8.290 nan 0.000 0.498 322 S N -1.293 114.327 115.700 -0.134 0.000 2.592 322 S HA 0.431 4.900 4.470 -0.001 0.000 0.275 322 S C -1.522 173.072 174.600 -0.010 0.000 1.169 322 S CA -0.567 57.594 58.200 -0.065 0.000 0.958 322 S CB 0.957 64.110 63.200 -0.077 0.000 1.095 322 S HN 0.368 nan 8.310 nan 0.000 0.471 323 I N 5.869 126.479 120.570 0.065 0.000 2.330 323 I HA 0.443 4.612 4.170 -0.001 0.000 0.286 323 I C -0.477 175.684 176.117 0.074 0.000 1.025 323 I CA -0.422 60.956 61.300 0.131 0.000 1.197 323 I CB 0.975 39.063 38.000 0.146 0.000 1.358 323 I HN 0.503 nan 8.210 nan 0.000 0.467 324 I N 5.158 125.769 120.570 0.069 0.000 2.412 324 I HA 0.713 4.883 4.170 -0.001 0.000 0.296 324 I C 0.357 176.508 176.117 0.057 0.000 0.987 324 I CA -0.904 60.423 61.300 0.045 0.000 1.180 324 I CB 1.335 39.349 38.000 0.024 0.000 1.340 324 I HN 0.537 nan 8.210 nan 0.000 0.455 325 A N 6.663 129.510 122.820 0.045 0.000 2.356 325 A HA 0.778 5.097 4.320 -0.001 0.000 0.310 325 A C -0.621 176.980 177.584 0.028 0.000 1.075 325 A CA -0.525 51.539 52.037 0.046 0.000 0.746 325 A CB 1.484 20.515 19.000 0.051 0.000 1.221 325 A HN 0.764 nan 8.150 nan 0.000 0.443 326 Q N 1.175 120.989 119.800 0.025 0.000 2.379 326 Q HA 0.557 4.897 4.340 -0.001 0.000 0.278 326 Q C -1.483 174.520 176.000 0.004 0.000 1.068 326 Q CA -0.569 55.242 55.803 0.013 0.000 0.816 326 Q CB 2.836 31.586 28.738 0.020 0.000 1.387 326 Q HN 0.708 nan 8.270 nan 0.000 0.413 327 I N 1.653 122.222 120.570 -0.002 0.000 2.359 327 I HA 0.490 4.660 4.170 -0.001 0.000 0.284 327 I C -0.564 175.589 176.117 0.061 0.000 1.018 327 I CA -0.542 60.762 61.300 0.006 0.000 1.173 327 I CB 1.395 39.358 38.000 -0.062 0.000 1.326 327 I HN 0.542 nan 8.210 nan 0.000 0.462 328 A N 9.209 132.063 122.820 0.057 0.000 2.271 328 A HA 0.684 5.004 4.320 -0.001 0.000 0.317 328 A C -2.498 175.111 177.584 0.042 0.000 1.245 328 A CA -1.644 50.419 52.037 0.043 0.000 0.857 328 A CB 0.285 19.283 19.000 -0.005 0.000 1.175 328 A HN 0.369 nan 8.150 nan 0.000 0.512 329 P HA 0.087 nan 4.420 nan 0.000 0.267 329 P C -0.971 176.263 177.300 -0.111 0.000 1.205 329 P CA 0.025 63.073 63.100 -0.087 0.000 0.765 329 P CB 0.644 32.332 31.700 -0.021 0.000 0.828 330 N N 3.001 121.602 118.700 -0.165 0.000 2.578 330 N HA 0.018 4.757 4.740 -0.001 0.000 0.282 330 N C 0.818 176.356 175.510 0.047 0.000 1.119 330 N CA -0.268 52.775 53.050 -0.012 0.000 0.948 330 N CB 1.349 39.870 38.487 0.056 0.000 1.546 330 N HN 0.135 nan 8.380 nan 0.000 0.525 331 Q N 0.622 120.440 119.800 0.031 0.000 2.291 331 Q HA -0.064 4.275 4.340 -0.001 0.000 0.206 331 Q C 1.464 177.493 176.000 0.047 0.000 0.976 331 Q CA 1.271 57.085 55.803 0.018 0.000 0.875 331 Q CB -0.109 28.628 28.738 -0.002 0.000 0.927 331 Q HN 0.744 nan 8.270 nan 0.000 0.450 332 S N -0.934 114.820 115.700 0.090 0.000 2.603 332 S HA -0.044 4.426 4.470 -0.001 0.000 0.229 332 S C 0.279 174.822 174.600 -0.095 0.000 0.972 332 S CA -0.116 58.075 58.200 -0.015 0.000 0.935 332 S CB -0.204 62.957 63.200 -0.066 0.000 0.769 332 S HN 0.125 nan 8.310 nan 0.000 0.536 333 Y N 2.034 122.291 120.300 -0.070 0.000 2.334 333 Y HA 0.448 4.997 4.550 -0.001 0.000 0.328 333 Y C 1.419 177.223 175.900 -0.160 0.000 1.130 333 Y CA -1.490 56.556 58.100 -0.088 0.000 1.163 333 Y CB 1.124 39.563 38.460 -0.035 0.000 1.207 333 Y HN -0.049 nan 8.280 nan 0.000 0.471 334 K N 1.504 121.818 120.400 -0.142 0.000 2.059 334 K HA -0.200 4.119 4.320 -0.001 0.000 0.212 334 K C 0.378 176.717 176.600 -0.435 0.000 1.050 334 K CA 1.993 58.051 56.287 -0.381 0.000 0.927 334 K CB -0.163 31.951 32.500 -0.643 0.000 0.714 334 K HN 0.605 nan 8.250 nan 0.000 0.447 335 F N 1.344 121.201 119.950 -0.155 0.000 2.660 335 F HA 0.232 4.758 4.527 -0.001 0.000 0.297 335 F C 0.198 175.974 175.800 -0.039 0.000 1.132 335 F CA -0.192 57.668 58.000 -0.233 0.000 1.372 335 F CB 0.577 39.111 39.000 -0.776 0.000 1.003 335 F HN -0.018 nan 8.300 nan 0.000 0.524 336 K N -0.572 119.877 120.400 0.082 0.000 3.274 336 K HA -0.275 4.045 4.320 -0.001 0.000 0.305 336 K C -0.979 175.381 176.600 -0.400 0.000 1.225 336 K CA 0.945 57.176 56.287 -0.094 0.000 0.904 336 K CB -2.527 29.882 32.500 -0.152 0.000 1.227 336 K HN 0.506 nan 8.250 nan 0.000 0.453 337 H N -0.914 118.182 119.070 0.043 0.000 2.954 337 H HA 0.341 4.896 4.556 -0.001 0.000 0.361 337 H C -0.369 174.838 175.328 -0.201 0.000 1.122 337 H CA -0.710 55.326 56.048 -0.021 0.000 1.217 337 H CB 1.536 31.412 29.762 0.190 0.000 1.776 337 H HN 0.159 nan 8.280 nan 0.000 0.533 338 Q N 3.047 122.592 119.800 -0.424 0.000 2.235 338 Q HA 0.410 4.749 4.340 -0.001 0.000 0.250 338 Q C -1.083 174.891 176.000 -0.042 0.000 0.909 338 Q CA -0.824 54.654 55.803 -0.542 0.000 0.910 338 Q CB 1.047 29.300 28.738 -0.808 0.000 1.223 338 Q HN 0.641 nan 8.270 nan 0.000 0.432 339 L N 3.193 124.471 121.223 0.093 0.000 2.268 339 L HA 0.286 4.625 4.340 -0.001 0.000 0.289 339 L C -0.206 176.711 176.870 0.079 0.000 1.064 339 L CA -0.302 54.590 54.840 0.088 0.000 0.824 339 L CB 1.406 43.536 42.059 0.118 0.000 1.202 339 L HN 0.589 nan 8.230 nan 0.000 0.433 340 S N 5.119 120.851 115.700 0.054 0.000 2.437 340 S HA 0.714 5.183 4.470 -0.001 0.000 0.305 340 S C -0.603 174.039 174.600 0.071 0.000 1.109 340 S CA -0.565 57.673 58.200 0.065 0.000 1.099 340 S CB 0.584 63.813 63.200 0.047 0.000 1.004 340 S HN 0.430 nan 8.310 nan 0.000 0.475 341 L N 4.052 125.329 121.223 0.089 0.000 2.365 341 L HA 0.674 5.013 4.340 -0.001 0.000 0.273 341 L C -0.546 176.385 176.870 0.102 0.000 1.000 341 L CA -0.624 54.275 54.840 0.098 0.000 0.819 341 L CB 2.522 44.652 42.059 0.117 0.000 1.284 341 L HN 0.587 nan 8.230 nan 0.000 0.418 342 T N 1.492 116.108 114.554 0.104 0.000 2.993 342 T HA 0.379 4.728 4.350 -0.001 0.000 0.312 342 T C -1.203 173.587 174.700 0.150 0.000 1.115 342 T CA -0.474 61.684 62.100 0.098 0.000 1.027 342 T CB 1.783 70.671 68.868 0.033 0.000 1.116 342 T HN 0.282 nan 8.240 nan 0.000 0.464 343 F N 3.830 123.789 119.950 0.015 0.000 2.420 343 F HA 0.766 5.292 4.527 -0.001 0.000 0.342 343 F C -1.065 174.738 175.800 0.005 0.000 1.113 343 F CA -0.680 57.355 58.000 0.058 0.000 1.059 343 F CB 0.786 39.855 39.000 0.115 0.000 1.128 343 F HN 0.355 nan 8.300 nan 0.000 0.475 344 V N 6.023 125.554 119.914 -0.637 0.000 2.841 344 V HA 0.569 4.689 4.120 -0.001 0.000 0.310 344 V C -1.172 174.616 176.094 -0.511 0.000 1.090 344 V CA -0.921 61.084 62.300 -0.493 0.000 0.930 344 V CB 2.027 33.703 31.823 -0.245 0.000 1.014 344 V HN 0.591 nan 8.190 nan 0.000 0.425 345 V N 2.453 122.227 119.914 -0.234 0.000 2.447 345 V HA 0.469 4.589 4.120 -0.001 0.000 0.292 345 V C -0.034 176.081 176.094 0.034 0.000 1.021 345 V CA -0.315 61.959 62.300 -0.043 0.000 0.850 345 V CB 2.008 33.910 31.823 0.131 0.000 1.005 345 V HN 0.963 nan 8.190 nan 0.000 0.426 346 T N 5.026 119.585 114.554 0.007 0.000 2.875 346 T HA 0.656 5.006 4.350 -0.001 0.000 0.284 346 T C -0.590 174.131 174.700 0.034 0.000 0.995 346 T CA -0.490 61.612 62.100 0.004 0.000 1.060 346 T CB 1.419 70.265 68.868 -0.037 0.000 0.967 346 T HN 0.569 nan 8.240 nan 0.000 0.476 347 Q N 1.263 121.082 119.800 0.033 0.000 2.426 347 Q HA 0.222 4.561 4.340 -0.001 0.000 0.278 347 Q C -0.966 175.041 176.000 0.012 0.000 1.007 347 Q CA -0.792 55.027 55.803 0.026 0.000 0.850 347 Q CB 2.281 31.053 28.738 0.057 0.000 1.427 347 Q HN 0.556 nan 8.270 nan 0.000 0.391 348 K N 1.028 121.430 120.400 0.003 0.000 2.550 348 K HA -0.009 4.310 4.320 -0.001 0.000 0.280 348 K C 0.853 177.469 176.600 0.027 0.000 0.987 348 K CA 0.508 56.803 56.287 0.013 0.000 1.048 348 K CB 0.443 32.952 32.500 0.016 0.000 0.879 348 K HN 0.619 nan 8.250 nan 0.000 0.491 349 T N 2.160 116.736 114.554 0.036 0.000 2.849 349 T HA -0.199 4.150 4.350 -0.001 0.000 0.270 349 T C 1.809 176.553 174.700 0.074 0.000 1.066 349 T CA 1.656 63.786 62.100 0.050 0.000 1.130 349 T CB -0.041 68.856 68.868 0.048 0.000 0.864 349 T HN 0.664 nan 8.240 nan 0.000 0.481 350 Q N 0.793 120.640 119.800 0.079 0.000 2.364 350 Q HA 0.008 4.347 4.340 -0.001 0.000 0.207 350 Q C 1.717 177.826 176.000 0.182 0.000 0.970 350 Q CA 0.988 56.861 55.803 0.117 0.000 0.888 350 Q CB -0.124 28.674 28.738 0.100 0.000 0.951 350 Q HN 0.320 nan 8.270 nan 0.000 0.469 351 R N 0.530 121.097 120.500 0.111 0.000 2.552 351 R HA 0.206 4.545 4.340 -0.001 0.000 0.314 351 R C 1.496 177.713 176.300 -0.137 0.000 1.041 351 R CA -0.176 55.938 56.100 0.024 0.000 1.076 351 R CB 0.210 30.473 30.300 -0.061 0.000 1.290 351 R HN 0.261 nan 8.270 nan 0.000 0.563 352 R N 1.470 121.990 120.500 0.035 0.000 2.139 352 R HA -0.168 4.171 4.340 -0.001 0.000 0.243 352 R C 1.906 178.225 176.300 0.031 0.000 1.145 352 R CA 1.958 58.082 56.100 0.040 0.000 0.976 352 R CB -0.233 30.125 30.300 0.097 0.000 0.866 352 R HN 0.469 nan 8.270 nan 0.000 0.449 353 W N 0.073 121.436 121.300 0.105 0.000 2.308 353 W HA -0.283 4.377 4.660 0.000 0.000 0.301 353 W C 1.482 178.053 176.519 0.086 0.000 1.220 353 W CA 0.657 58.050 57.345 0.081 0.000 1.240 353 W CB -1.317 28.186 29.460 0.070 0.000 1.142 353 W HN 0.093 nan 8.180 nan 0.000 0.521 354 F N 2.037 121.313 119.950 -1.124 0.000 2.134 354 F HA -0.154 4.372 4.527 -0.001 0.000 0.299 354 F C 2.497 178.026 175.800 -0.451 0.000 1.097 354 F CA 2.369 59.712 58.000 -1.094 0.000 1.264 354 F CB -0.637 37.592 39.000 -1.286 0.000 1.001 354 F HN -0.243 nan 8.300 nan 0.000 0.479 355 L N -0.316 120.812 121.223 -0.159 0.000 2.093 355 L HA -0.191 4.148 4.340 -0.001 0.000 0.208 355 L C 2.073 178.901 176.870 -0.069 0.000 1.085 355 L CA 1.175 55.967 54.840 -0.080 0.000 0.755 355 L CB -0.831 41.269 42.059 0.067 0.000 0.904 355 L HN 0.083 nan 8.230 nan 0.000 0.435 356 D N 0.245 120.637 120.400 -0.014 0.000 2.144 356 D HA -0.189 4.451 4.640 -0.001 0.000 0.200 356 D C 2.091 178.377 176.300 -0.024 0.000 0.978 356 D CA 1.034 55.056 54.000 0.038 0.000 0.833 356 D CB -0.031 40.825 40.800 0.094 0.000 0.961 356 D HN 0.235 nan 8.370 nan 0.000 0.470 357 K N 0.755 121.106 120.400 -0.082 0.000 2.097 357 K HA -0.099 4.220 4.320 -0.001 0.000 0.206 357 K C 2.287 178.745 176.600 -0.236 0.000 1.049 357 K CA 0.550 56.760 56.287 -0.129 0.000 0.933 357 K CB -0.121 32.293 32.500 -0.144 0.000 0.717 357 K HN 0.109 nan 8.250 nan 0.000 0.442 358 L N 0.580 121.582 121.223 -0.368 0.000 2.046 358 L HA -0.205 4.134 4.340 -0.001 0.000 0.208 358 L C 2.372 179.048 176.870 -0.323 0.000 1.077 358 L CA 0.973 55.547 54.840 -0.443 0.000 0.747 358 L CB -0.378 41.242 42.059 -0.730 0.000 0.896 358 L HN 0.048 nan 8.230 nan 0.000 0.432 359 V N 0.050 119.881 119.914 -0.138 0.000 2.324 359 V HA -0.366 3.753 4.120 -0.001 0.000 0.250 359 V C 2.144 178.252 176.094 0.022 0.000 1.060 359 V CA 2.311 64.662 62.300 0.085 0.000 1.042 359 V CB -0.514 31.407 31.823 0.164 0.000 0.650 359 V HN 0.520 nan 8.190 nan 0.000 0.450 360 D N -0.372 120.009 120.400 -0.033 0.000 2.123 360 D HA -0.142 4.497 4.640 -0.001 0.000 0.200 360 D C 2.183 178.433 176.300 -0.083 0.000 0.976 360 D CA 1.306 55.283 54.000 -0.038 0.000 0.831 360 D CB -0.040 40.733 40.800 -0.044 0.000 0.974 360 D HN 0.538 nan 8.370 nan 0.000 0.469 361 E N -0.497 119.599 120.200 -0.174 0.000 2.152 361 E HA -0.042 4.307 4.350 -0.001 0.000 0.192 361 E C 2.080 178.560 176.600 -0.199 0.000 0.983 361 E CA 0.562 56.773 56.400 -0.315 0.000 0.818 361 E CB 0.135 29.487 29.700 -0.580 0.000 0.758 361 E HN 0.424 nan 8.360 nan 0.000 0.467 362 I N -0.426 120.084 120.570 -0.100 0.000 2.876 362 I HA 0.028 4.198 4.170 -0.001 0.000 0.264 362 I C 1.544 177.785 176.117 0.206 0.000 1.204 362 I CA 0.529 61.847 61.300 0.029 0.000 1.485 362 I CB 0.070 37.964 38.000 -0.177 0.000 1.103 362 I HN 0.236 nan 8.210 nan 0.000 0.446 363 G N 1.681 110.545 108.800 0.106 0.000 2.155 363 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.257 363 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.257 363 G C 0.064 175.039 174.900 0.124 0.000 0.983 363 G CA 0.433 45.598 45.100 0.109 0.000 0.676 363 G HN 0.359 nan 8.290 nan 0.000 0.528 364 V N -1.777 118.228 119.914 0.152 0.000 3.282 364 V HA 0.881 5.001 4.120 -0.001 0.000 0.295 364 V C 0.572 176.791 176.094 0.209 0.000 1.451 364 V CA 1.273 63.667 62.300 0.157 0.000 1.062 364 V CB 1.684 33.595 31.823 0.146 0.000 1.128 364 V HN 2.433 nan 8.190 nan 0.000 0.456 365 G N 1.961 110.869 108.800 0.179 0.000 2.660 365 G HA2 0.257 4.217 3.960 -0.001 0.000 0.247 365 G HA3 0.257 4.217 3.960 -0.001 0.000 0.247 365 G C -1.264 173.760 174.900 0.207 0.000 1.328 365 G CA 0.620 45.780 45.100 0.100 0.000 0.884 365 G HN 2.508 nan 8.290 nan 0.000 0.531 366 Y N -4.344 115.847 120.300 -0.180 0.000 2.750 366 Y HA 0.728 5.278 4.550 -0.001 0.000 0.335 366 Y C -0.644 175.204 175.900 -0.087 0.000 1.252 366 Y CA -1.160 56.907 58.100 -0.055 0.000 1.064 366 Y CB 0.621 39.057 38.460 -0.041 0.000 1.321 366 Y HN 1.047 nan 8.280 nan 0.000 0.451 367 V N 2.371 122.362 119.914 0.127 0.000 2.555 367 V HA 0.761 4.880 4.120 -0.001 0.000 0.302 367 V C -0.701 175.484 176.094 0.151 0.000 1.038 367 V CA -0.731 61.600 62.300 0.053 0.000 0.887 367 V CB 1.464 33.356 31.823 0.115 0.000 0.991 367 V HN 0.872 nan 8.190 nan 0.000 0.434 368 R N 1.496 122.035 120.500 0.065 0.000 2.740 368 R HA 0.749 5.088 4.340 -0.001 0.000 0.282 368 R C -1.205 175.134 176.300 0.064 0.000 0.969 368 R CA -0.699 55.471 56.100 0.116 0.000 0.918 368 R CB 1.164 31.549 30.300 0.142 0.000 1.175 368 R HN 0.577 nan 8.270 nan 0.000 0.464 369 D N 0.189 120.629 120.400 0.066 0.000 2.177 369 D HA 0.355 4.995 4.640 -0.001 0.000 0.247 369 D C -0.097 176.226 176.300 0.038 0.000 1.063 369 D CA -0.616 53.413 54.000 0.049 0.000 0.867 369 D CB 0.965 41.795 40.800 0.050 0.000 1.168 369 D HN 0.718 nan 8.370 nan 0.000 0.445 370 R N 2.057 122.575 120.500 0.029 0.000 2.615 370 R HA 0.496 4.835 4.340 -0.001 0.000 0.448 370 R C 0.781 177.093 176.300 0.020 0.000 1.009 370 R CA -0.285 55.828 56.100 0.023 0.000 1.111 370 R CB 0.334 30.643 30.300 0.015 0.000 1.461 370 R HN 0.578 nan 8.270 nan 0.000 0.587 371 G N 1.224 110.038 108.800 0.023 0.000 3.110 371 G HA2 -0.396 3.563 3.960 -0.001 0.000 0.238 371 G HA3 -0.396 3.563 3.960 -0.001 0.000 0.238 371 G C 0.874 175.788 174.900 0.023 0.000 1.647 371 G CA 0.176 45.289 45.100 0.021 0.000 1.146 371 G HN 0.413 nan 8.290 nan 0.000 0.545 372 S N -0.088 115.623 115.700 0.018 0.000 2.470 372 S HA 0.504 4.973 4.470 -0.001 0.000 0.225 372 S C 0.912 175.523 174.600 0.019 0.000 1.006 372 S CA 1.434 59.645 58.200 0.018 0.000 0.934 372 S CB 0.291 63.499 63.200 0.013 0.000 0.778 372 S HN 1.341 nan 8.310 nan 0.000 0.517 373 V N 0.905 120.828 119.914 0.015 0.000 2.960 373 V HA 0.706 4.826 4.120 -0.001 0.000 0.315 373 V C -0.287 175.818 176.094 0.018 0.000 1.087 373 V CA -0.698 61.610 62.300 0.013 0.000 0.982 373 V CB 2.038 33.862 31.823 0.002 0.000 1.039 373 V HN 0.328 nan 8.190 nan 0.000 0.437 374 S N 0.834 116.546 115.700 0.020 0.000 2.632 374 S HA 0.722 5.191 4.470 -0.001 0.000 0.289 374 S C -1.650 172.959 174.600 0.015 0.000 1.115 374 S CA -0.797 57.418 58.200 0.024 0.000 0.889 374 S CB 2.016 65.241 63.200 0.041 0.000 1.116 374 S HN 0.878 nan 8.310 nan 0.000 0.486 375 D N 0.456 120.854 120.400 -0.002 0.000 2.738 375 D HA 0.372 5.012 4.640 -0.001 0.000 0.237 375 D C -1.566 174.694 176.300 -0.066 0.000 1.123 375 D CA -0.443 53.536 54.000 -0.035 0.000 0.856 375 D CB 1.123 41.870 40.800 -0.088 0.000 1.552 375 D HN 0.457 nan 8.370 nan 0.000 0.480 376 Y N 2.152 122.367 120.300 -0.141 0.000 2.313 376 Y HA 0.613 5.163 4.550 -0.001 0.000 0.332 376 Y C -1.229 174.502 175.900 -0.281 0.000 1.071 376 Y CA -0.358 57.632 58.100 -0.183 0.000 1.169 376 Y CB 0.462 38.853 38.460 -0.115 0.000 1.192 376 Y HN 0.349 nan 8.280 nan 0.000 0.487 377 I N 7.576 127.375 120.570 -1.285 0.000 2.533 377 I HA 0.347 4.517 4.170 -0.001 0.000 0.290 377 I C -1.372 174.135 176.117 -1.017 0.000 1.056 377 I CA -0.860 59.819 61.300 -1.034 0.000 1.057 377 I CB 2.126 39.583 38.000 -0.904 0.000 1.240 377 I HN 0.581 nan 8.210 nan 0.000 0.423 378 L N 5.182 126.128 121.223 -0.461 0.000 2.372 378 L HA 0.456 4.795 4.340 -0.001 0.000 0.273 378 L C 0.042 176.924 176.870 0.021 0.000 0.989 378 L CA 0.175 54.926 54.840 -0.148 0.000 0.841 378 L CB 1.863 43.952 42.059 0.050 0.000 1.225 378 L HN 0.679 nan 8.230 nan 0.000 0.414 379 S N 1.544 117.280 115.700 0.061 0.000 2.554 379 S HA 0.139 4.608 4.470 -0.001 0.000 0.227 379 S C 0.238 174.909 174.600 0.118 0.000 1.050 379 S CA -0.284 57.977 58.200 0.101 0.000 0.927 379 S CB 0.334 63.603 63.200 0.115 0.000 0.859 379 S HN 0.628 nan 8.310 nan 0.000 0.494 380 E N 2.571 122.842 120.200 0.118 0.000 2.463 380 E HA 0.002 4.352 4.350 -0.001 0.000 0.248 380 E C 0.729 177.407 176.600 0.129 0.000 1.106 380 E CA -0.251 56.219 56.400 0.116 0.000 0.946 380 E CB 0.179 29.945 29.700 0.110 0.000 0.971 380 E HN 0.156 nan 8.360 nan 0.000 0.478 381 I N 3.407 124.053 120.570 0.127 0.000 2.103 381 I HA -0.355 3.815 4.170 -0.001 0.000 0.241 381 I C 2.166 178.379 176.117 0.161 0.000 1.036 381 I CA 1.773 63.158 61.300 0.141 0.000 1.300 381 I CB -0.757 37.317 38.000 0.123 0.000 1.010 381 I HN 0.428 nan 8.210 nan 0.000 0.406 382 K N 0.468 120.945 120.400 0.129 0.000 2.116 382 K HA -0.043 4.277 4.320 -0.001 0.000 0.203 382 K C -0.553 176.152 176.600 0.175 0.000 1.052 382 K CA 0.977 57.341 56.287 0.129 0.000 0.952 382 K CB -1.300 31.243 32.500 0.072 0.000 0.729 382 K HN 0.183 nan 8.250 nan 0.000 0.446 383 P HA -0.099 nan 4.420 nan 0.000 0.219 383 P C 1.060 178.507 177.300 0.244 0.000 1.150 383 P CA 0.686 63.901 63.100 0.192 0.000 0.814 383 P CB 0.115 31.911 31.700 0.159 0.000 0.787 384 L N -0.968 120.384 121.223 0.216 0.000 2.056 384 L HA -0.171 4.169 4.340 -0.001 0.000 0.207 384 L C 2.396 179.415 176.870 0.249 0.000 1.078 384 L CA 1.953 56.930 54.840 0.228 0.000 0.749 384 L CB -1.389 40.785 42.059 0.191 0.000 0.901 384 L HN 0.056 nan 8.230 nan 0.000 0.433 385 H N -0.471 118.686 119.070 0.144 0.000 2.321 385 H HA -0.189 4.366 4.556 -0.001 0.000 0.300 385 H C 2.069 177.465 175.328 0.113 0.000 1.087 385 H CA 1.997 58.111 56.048 0.109 0.000 1.319 385 H CB -0.079 29.735 29.762 0.087 0.000 1.379 385 H HN 0.498 nan 8.280 nan 0.000 0.501 386 N N 0.071 118.972 118.700 0.334 0.000 2.069 386 N HA -0.200 4.540 4.740 -0.001 0.000 0.191 386 N C 2.019 177.689 175.510 0.267 0.000 1.031 386 N CA 1.658 54.871 53.050 0.272 0.000 0.852 386 N CB -0.675 37.955 38.487 0.238 0.000 1.018 386 N HN 0.268 nan 8.380 nan 0.000 0.423 387 F N 0.864 120.917 119.950 0.172 0.000 2.051 387 F HA -0.023 4.503 4.527 -0.001 0.000 0.296 387 F C 1.965 177.743 175.800 -0.036 0.000 1.122 387 F CA 1.359 59.435 58.000 0.126 0.000 1.201 387 F CB -0.616 38.367 39.000 -0.027 0.000 0.978 387 F HN 0.071 nan 8.300 nan 0.000 0.472 388 L N -0.266 120.855 121.223 -0.171 0.000 2.042 388 L HA -0.263 4.076 4.340 -0.001 0.000 0.210 388 L C 2.363 179.050 176.870 -0.306 0.000 1.076 388 L CA 1.850 56.491 54.840 -0.332 0.000 0.749 388 L CB -1.222 40.759 42.059 -0.130 0.000 0.893 388 L HN 0.219 nan 8.230 nan 0.000 0.432 389 T N -0.739 113.675 114.554 -0.235 0.000 2.665 389 T HA -0.286 4.063 4.350 -0.001 0.000 0.268 389 T C 1.832 176.430 174.700 -0.171 0.000 1.035 389 T CA 1.597 63.576 62.100 -0.202 0.000 1.151 389 T CB -0.208 68.588 68.868 -0.119 0.000 0.862 389 T HN 0.450 nan 8.240 nan 0.000 0.438 390 Q N -0.258 119.464 119.800 -0.130 0.000 2.311 390 Q HA 0.157 4.497 4.340 -0.001 0.000 0.203 390 Q C 2.187 178.103 176.000 -0.139 0.000 0.954 390 Q CA 0.507 56.267 55.803 -0.072 0.000 0.885 390 Q CB -0.108 28.697 28.738 0.113 0.000 0.963 390 Q HN 0.341 nan 8.270 nan 0.000 0.471 391 L N 0.659 121.677 121.223 -0.341 0.000 2.127 391 L HA -0.115 4.224 4.340 -0.001 0.000 0.203 391 L C 2.442 179.178 176.870 -0.223 0.000 1.080 391 L CA 1.358 56.006 54.840 -0.320 0.000 0.768 391 L CB -0.421 41.200 42.059 -0.729 0.000 0.924 391 L HN 0.126 nan 8.230 nan 0.000 0.444 392 Q N 0.868 120.504 119.800 -0.273 0.000 2.103 392 Q HA -0.233 4.106 4.340 -0.001 0.000 0.213 392 Q C -0.702 175.138 176.000 -0.267 0.000 1.008 392 Q CA 3.070 58.738 55.803 -0.226 0.000 0.879 392 Q CB -1.821 26.789 28.738 -0.214 0.000 0.946 392 Q HN 0.395 nan 8.270 nan 0.000 0.413 393 P HA -0.139 nan 4.420 nan 0.000 0.223 393 P C 0.622 177.569 177.300 -0.588 0.000 1.144 393 P CA 1.219 63.975 63.100 -0.574 0.000 0.783 393 P CB -0.370 30.855 31.700 -0.792 0.000 0.771 394 F N -1.316 118.582 119.950 -0.085 0.000 2.721 394 F HA 0.251 4.777 4.527 -0.001 0.000 0.301 394 F C 1.482 177.240 175.800 -0.071 0.000 1.096 394 F CA -0.507 57.449 58.000 -0.073 0.000 1.308 394 F CB -0.641 38.311 39.000 -0.079 0.000 1.086 394 F HN -0.260 nan 8.300 nan 0.000 0.587 395 L N 0.678 121.924 121.223 0.038 0.000 2.436 395 L HA 0.200 4.540 4.340 -0.001 0.000 0.265 395 L C 1.063 177.931 176.870 -0.002 0.000 1.168 395 L CA 0.170 55.019 54.840 0.015 0.000 0.815 395 L CB 0.953 43.006 42.059 -0.011 0.000 1.109 395 L HN 0.034 nan 8.230 nan 0.000 0.462 396 K N 1.445 121.842 120.400 -0.005 0.000 2.502 396 K HA 0.278 4.598 4.320 -0.001 0.000 0.211 396 K C 1.136 177.723 176.600 -0.021 0.000 1.259 396 K CA 0.086 56.364 56.287 -0.014 0.000 0.983 396 K CB 0.628 33.122 32.500 -0.010 0.000 1.054 396 K HN 0.466 nan 8.250 nan 0.000 0.572 397 L N -0.025 121.185 121.223 -0.021 0.000 2.609 397 L HA 0.200 4.540 4.340 -0.001 0.000 0.230 397 L C 0.701 177.560 176.870 -0.019 0.000 1.064 397 L CA 0.424 55.250 54.840 -0.024 0.000 0.873 397 L CB 0.475 42.515 42.059 -0.030 0.000 1.139 397 L HN -0.089 nan 8.230 nan 0.000 0.490 398 K N -0.302 120.092 120.400 -0.009 0.000 2.592 398 K HA 0.120 4.439 4.320 -0.001 0.000 0.203 398 K C 1.134 177.729 176.600 -0.008 0.000 1.070 398 K CA -0.115 56.172 56.287 0.001 0.000 1.062 398 K CB 0.833 33.349 32.500 0.028 0.000 0.814 398 K HN 0.056 nan 8.250 nan 0.000 0.502 399 Q N 1.763 121.547 119.800 -0.028 0.000 2.167 399 Q HA -0.098 4.241 4.340 -0.001 0.000 0.202 399 Q C 1.304 177.269 176.000 -0.060 0.000 0.970 399 Q CA 1.443 57.216 55.803 -0.051 0.000 0.855 399 Q CB 0.312 29.013 28.738 -0.063 0.000 0.911 399 Q HN 0.202 nan 8.270 nan 0.000 0.438 400 K N 0.188 120.556 120.400 -0.053 0.000 2.001 400 K HA -0.164 4.156 4.320 -0.001 0.000 0.208 400 K C 2.214 178.778 176.600 -0.060 0.000 1.048 400 K CA 1.478 57.726 56.287 -0.065 0.000 0.932 400 K CB -0.108 32.356 32.500 -0.060 0.000 0.715 400 K HN 0.374 nan 8.250 nan 0.000 0.437 401 Q N 0.723 120.503 119.800 -0.033 0.000 2.170 401 Q HA -0.108 4.232 4.340 -0.001 0.000 0.203 401 Q C 2.047 178.041 176.000 -0.009 0.000 0.976 401 Q CA 1.560 57.354 55.803 -0.015 0.000 0.858 401 Q CB -0.500 28.245 28.738 0.011 0.000 0.907 401 Q HN 0.250 nan 8.270 nan 0.000 0.433 402 A N 2.329 125.140 122.820 -0.014 0.000 1.902 402 A HA -0.187 4.132 4.320 -0.001 0.000 0.217 402 A C 1.981 179.526 177.584 -0.065 0.000 1.181 402 A CA 1.525 53.548 52.037 -0.023 0.000 0.623 402 A CB -0.468 18.505 19.000 -0.045 0.000 0.818 402 A HN 0.386 nan 8.150 nan 0.000 0.443 403 N N 0.166 118.813 118.700 -0.088 0.000 2.188 403 N HA -0.061 4.678 4.740 -0.001 0.000 0.184 403 N C 1.727 177.166 175.510 -0.117 0.000 1.018 403 N CA 1.195 54.177 53.050 -0.113 0.000 0.858 403 N CB -0.424 37.989 38.487 -0.124 0.000 0.989 403 N HN 0.488 nan 8.380 nan 0.000 0.426 404 L N 0.720 121.873 121.223 -0.116 0.000 2.017 404 L HA -0.130 4.209 4.340 -0.001 0.000 0.208 404 L C 2.325 179.169 176.870 -0.044 0.000 1.073 404 L CA 0.865 55.621 54.840 -0.138 0.000 0.745 404 L CB -0.557 41.437 42.059 -0.109 0.000 0.894 404 L HN -0.050 nan 8.230 nan 0.000 0.432 405 V N 0.258 120.171 119.914 -0.001 0.000 2.287 405 V HA -0.311 3.809 4.120 -0.001 0.000 0.248 405 V C 2.436 178.562 176.094 0.054 0.000 1.053 405 V CA 1.761 64.091 62.300 0.050 0.000 1.027 405 V CB -0.443 31.418 31.823 0.063 0.000 0.646 405 V HN 0.343 nan 8.190 nan 0.000 0.447 406 L N -0.156 121.058 121.223 -0.014 0.000 2.012 406 L HA -0.244 4.095 4.340 -0.001 0.000 0.210 406 L C 2.611 179.530 176.870 0.082 0.000 1.073 406 L CA 2.219 57.038 54.840 -0.035 0.000 0.748 406 L CB -0.735 41.211 42.059 -0.189 0.000 0.891 406 L HN 0.315 nan 8.230 nan 0.000 0.431 407 K N 0.815 121.228 120.400 0.021 0.000 2.103 407 K HA -0.191 4.129 4.320 -0.001 0.000 0.207 407 K C 2.085 178.779 176.600 0.157 0.000 1.048 407 K CA 1.444 57.755 56.287 0.039 0.000 0.930 407 K CB -0.098 32.325 32.500 -0.129 0.000 0.716 407 K HN 0.245 nan 8.250 nan 0.000 0.444 408 I N 0.893 121.572 120.570 0.182 0.000 2.252 408 I HA -0.280 3.890 4.170 -0.001 0.000 0.245 408 I C 2.245 178.480 176.117 0.197 0.000 1.102 408 I CA 1.060 62.516 61.300 0.260 0.000 1.385 408 I CB -0.173 37.958 38.000 0.218 0.000 1.064 408 I HN 0.191 nan 8.210 nan 0.000 0.414 409 I N 0.672 121.356 120.570 0.190 0.000 2.142 409 I HA -0.290 3.880 4.170 -0.001 0.000 0.240 409 I C 2.377 178.594 176.117 0.167 0.000 1.078 409 I CA 1.587 63.005 61.300 0.197 0.000 1.343 409 I CB -0.428 37.743 38.000 0.285 0.000 1.046 409 I HN 0.204 nan 8.210 nan 0.000 0.405 410 E N 0.246 120.556 120.200 0.184 0.000 2.219 410 E HA -0.244 4.106 4.350 -0.001 0.000 0.198 410 E C 1.919 178.588 176.600 0.114 0.000 0.998 410 E CA 0.928 57.402 56.400 0.123 0.000 0.818 410 E CB 0.048 29.835 29.700 0.145 0.000 0.741 410 E HN 0.452 nan 8.360 nan 0.000 0.477 411 Q N -0.336 119.553 119.800 0.147 0.000 2.356 411 Q HA 0.097 4.436 4.340 -0.001 0.000 0.205 411 Q C 2.070 178.147 176.000 0.128 0.000 0.901 411 Q CA 0.031 55.919 55.803 0.142 0.000 0.938 411 Q CB 0.431 29.283 28.738 0.190 0.000 1.081 411 Q HN 0.380 nan 8.270 nan 0.000 0.517 412 L N 1.801 123.104 121.223 0.133 0.000 1.990 412 L HA -0.198 4.141 4.340 -0.001 0.000 0.213 412 L C -0.443 176.512 176.870 0.142 0.000 1.072 412 L CA 1.790 56.716 54.840 0.144 0.000 0.755 412 L CB -1.784 40.361 42.059 0.143 0.000 0.889 412 L HN 0.153 nan 8.230 nan 0.000 0.432 413 P HA -0.175 nan 4.420 nan 0.000 0.218 413 P C 1.449 178.811 177.300 0.104 0.000 1.146 413 P CA 2.017 65.176 63.100 0.098 0.000 0.813 413 P CB -0.018 31.725 31.700 0.071 0.000 0.778 414 S N -1.327 114.436 115.700 0.106 0.000 2.503 414 S HA 0.278 4.747 4.470 -0.001 0.000 0.215 414 S C 2.074 176.751 174.600 0.130 0.000 1.003 414 S CA 0.372 58.633 58.200 0.102 0.000 0.910 414 S CB -0.736 62.512 63.200 0.080 0.000 0.790 414 S HN 0.092 nan 8.310 nan 0.000 0.514 415 A N 2.279 125.194 122.820 0.159 0.000 2.014 415 A HA 0.134 4.454 4.320 -0.001 0.000 0.218 415 A C 2.089 179.890 177.584 0.362 0.000 1.163 415 A CA 0.943 53.110 52.037 0.217 0.000 0.652 415 A CB -0.394 18.732 19.000 0.208 0.000 0.808 415 A HN 0.585 nan 8.150 nan 0.000 0.449 416 K N -0.620 119.974 120.400 0.322 0.000 2.296 416 K HA -0.036 4.284 4.320 -0.001 0.000 0.200 416 K C 1.767 178.546 176.600 0.300 0.000 1.048 416 K CA 1.069 57.558 56.287 0.337 0.000 0.966 416 K CB 0.097 32.712 32.500 0.191 0.000 0.754 416 K HN 0.344 nan 8.250 nan 0.000 0.466 417 E N 1.045 121.380 120.200 0.224 0.000 2.060 417 E HA 0.018 4.367 4.350 -0.001 0.000 0.189 417 E C 0.147 176.870 176.600 0.205 0.000 0.974 417 E CA 0.624 57.122 56.400 0.164 0.000 0.808 417 E CB 0.321 30.085 29.700 0.107 0.000 0.768 417 E HN 0.011 nan 8.360 nan 0.000 0.453 418 S N -0.348 115.464 115.700 0.187 0.000 2.449 418 S HA 0.345 4.814 4.470 -0.001 0.000 0.310 418 S C -2.211 172.411 174.600 0.037 0.000 1.096 418 S CA -1.865 56.413 58.200 0.130 0.000 1.095 418 S CB 1.265 64.502 63.200 0.062 0.000 1.007 418 S HN -0.165 nan 8.310 nan 0.000 0.474 419 P HA -0.061 nan 4.420 nan 0.000 0.218 419 P C 0.516 177.665 177.300 -0.251 0.000 1.148 419 P CA 0.987 63.831 63.100 -0.427 0.000 0.822 419 P CB 0.177 31.790 31.700 -0.145 0.000 0.784 420 D N -1.122 119.209 120.400 -0.116 0.000 2.194 420 D HA -0.106 4.534 4.640 -0.001 0.000 0.204 420 D C 1.892 178.119 176.300 -0.122 0.000 0.964 420 D CA 1.032 54.969 54.000 -0.105 0.000 0.846 420 D CB -0.285 40.476 40.800 -0.065 0.000 0.962 420 D HN -0.015 nan 8.370 nan 0.000 0.490 421 K N 0.320 120.670 120.400 -0.083 0.000 2.057 421 K HA -0.104 4.216 4.320 -0.001 0.000 0.207 421 K C 1.874 178.393 176.600 -0.135 0.000 1.049 421 K CA 0.656 56.890 56.287 -0.089 0.000 0.931 421 K CB -0.819 31.677 32.500 -0.007 0.000 0.714 421 K HN 0.043 nan 8.250 nan 0.000 0.440 422 F N 0.849 120.639 119.950 -0.268 0.000 2.091 422 F HA -0.176 4.350 4.527 -0.001 0.000 0.299 422 F C 1.766 177.374 175.800 -0.319 0.000 1.103 422 F CA 1.560 59.378 58.000 -0.303 0.000 1.228 422 F CB -0.311 38.366 39.000 -0.538 0.000 0.984 422 F HN 0.016 nan 8.300 nan 0.000 0.477 423 L N -0.115 120.945 121.223 -0.272 0.000 2.046 423 L HA -0.221 4.118 4.340 -0.001 0.000 0.208 423 L C 2.546 179.157 176.870 -0.431 0.000 1.077 423 L CA 1.894 56.536 54.840 -0.331 0.000 0.747 423 L CB -0.660 41.279 42.059 -0.201 0.000 0.896 423 L HN 0.256 nan 8.230 nan 0.000 0.432 424 E N -0.236 119.695 120.200 -0.449 0.000 2.077 424 E HA -0.210 4.140 4.350 -0.001 0.000 0.193 424 E C 2.165 178.095 176.600 -1.117 0.000 0.989 424 E CA 1.517 57.521 56.400 -0.661 0.000 0.800 424 E CB 0.135 29.506 29.700 -0.549 0.000 0.746 424 E HN 0.266 nan 8.360 nan 0.000 0.452 425 V N 0.531 119.882 119.914 -0.938 0.000 2.490 425 V HA -0.305 3.814 4.120 -0.001 0.000 0.250 425 V C 2.463 178.168 176.094 -0.649 0.000 1.061 425 V CA 1.514 63.228 62.300 -0.976 0.000 1.064 425 V CB -0.439 31.092 31.823 -0.487 0.000 0.670 425 V HN 0.539 nan 8.190 nan 0.000 0.461 426 C N -0.209 118.720 119.300 -0.618 0.000 2.419 426 C HA -0.143 4.316 4.460 -0.001 0.000 0.281 426 C C 2.913 177.744 174.990 -0.266 0.000 1.336 426 C CA 1.578 60.328 59.018 -0.447 0.000 1.770 426 C CB -1.302 26.134 27.740 -0.506 0.000 1.929 426 C HN 0.625 nan 8.230 nan 0.000 0.509 427 T N -0.395 113.960 114.554 -0.331 0.000 2.833 427 T HA -0.205 4.144 4.350 -0.001 0.000 0.269 427 T C 1.554 176.383 174.700 0.213 0.000 1.054 427 T CA 1.364 63.392 62.100 -0.119 0.000 1.135 427 T CB -0.259 68.479 68.868 -0.216 0.000 0.869 427 T HN 0.745 nan 8.240 nan 0.000 0.466 428 W N 1.139 122.385 121.300 -0.090 0.000 2.363 428 W HA -0.104 4.555 4.660 -0.001 0.000 0.296 428 W C 2.550 179.032 176.519 -0.061 0.000 1.212 428 W CA 0.410 57.716 57.345 -0.066 0.000 1.260 428 W CB -0.416 29.009 29.460 -0.059 0.000 1.131 428 W HN 0.149 nan 8.180 nan 0.000 0.530 429 V N -1.306 118.703 119.914 0.159 0.000 2.548 429 V HA -0.197 3.923 4.120 -0.001 0.000 0.249 429 V C 1.631 177.750 176.094 0.042 0.000 1.055 429 V CA 2.112 64.453 62.300 0.067 0.000 1.065 429 V CB -0.631 31.191 31.823 -0.001 0.000 0.681 429 V HN -0.017 nan 8.190 nan 0.000 0.462 430 D N 0.383 120.803 120.400 0.034 0.000 2.097 430 D HA -0.185 4.454 4.640 -0.001 0.000 0.195 430 D C 2.331 178.653 176.300 0.037 0.000 0.989 430 D CA 1.974 55.985 54.000 0.019 0.000 0.827 430 D CB -0.245 40.560 40.800 0.009 0.000 0.966 430 D HN 0.619 nan 8.370 nan 0.000 0.456 431 Q N 0.185 120.029 119.800 0.072 0.000 2.061 431 Q HA -0.124 4.215 4.340 -0.001 0.000 0.204 431 Q C 2.513 178.528 176.000 0.024 0.000 0.984 431 Q CA 0.896 56.730 55.803 0.050 0.000 0.846 431 Q CB -0.069 28.706 28.738 0.062 0.000 0.902 431 Q HN 0.355 nan 8.270 nan 0.000 0.421 432 I N 0.373 120.963 120.570 0.034 0.000 2.226 432 I HA -0.277 3.892 4.170 -0.001 0.000 0.245 432 I C 2.401 178.527 176.117 0.014 0.000 1.100 432 I CA 0.938 62.250 61.300 0.020 0.000 1.374 432 I CB -0.406 37.615 38.000 0.034 0.000 1.057 432 I HN 0.174 nan 8.210 nan 0.000 0.413 433 A N 0.753 123.582 122.820 0.015 0.000 1.933 433 A HA -0.158 4.162 4.320 -0.001 0.000 0.218 433 A C 2.550 180.135 177.584 0.002 0.000 1.175 433 A CA 1.776 53.817 52.037 0.007 0.000 0.628 433 A CB -0.776 18.227 19.000 0.005 0.000 0.814 433 A HN 0.435 nan 8.150 nan 0.000 0.444 434 A N -0.203 122.619 122.820 0.004 0.000 1.908 434 A HA -0.071 4.248 4.320 -0.001 0.000 0.218 434 A C 2.132 179.712 177.584 -0.006 0.000 1.181 434 A CA 1.559 53.596 52.037 -0.001 0.000 0.627 434 A CB -0.584 18.418 19.000 0.002 0.000 0.818 434 A HN 0.484 nan 8.150 nan 0.000 0.445 435 L N -0.348 120.871 121.223 -0.007 0.000 2.217 435 L HA -0.075 4.264 4.340 -0.001 0.000 0.211 435 L C 0.813 177.676 176.870 -0.012 0.000 1.107 435 L CA 0.164 54.997 54.840 -0.012 0.000 0.783 435 L CB -0.546 41.504 42.059 -0.015 0.000 0.919 435 L HN 0.352 nan 8.230 nan 0.000 0.442 436 N N -0.161 118.534 118.700 -0.008 0.000 2.366 436 N HA 0.055 4.794 4.740 -0.001 0.000 0.277 436 N C -0.286 175.215 175.510 -0.014 0.000 1.275 436 N CA -0.216 52.827 53.050 -0.011 0.000 0.964 436 N CB 0.288 38.771 38.487 -0.006 0.000 1.167 436 N HN -0.097 nan 8.380 nan 0.000 0.568 437 D N -0.059 120.331 120.400 -0.018 0.000 2.741 437 D HA 0.032 4.671 4.640 -0.001 0.000 0.233 437 D C -0.143 176.147 176.300 -0.016 0.000 1.160 437 D CA 0.100 54.089 54.000 -0.018 0.000 1.003 437 D CB -0.398 40.387 40.800 -0.024 0.000 1.064 437 D HN 0.191 nan 8.370 nan 0.000 0.503 438 S N 0.715 116.408 115.700 -0.012 0.000 2.549 438 S HA 0.066 4.535 4.470 -0.001 0.000 0.286 438 S C 1.123 175.718 174.600 -0.009 0.000 1.314 438 S CA 0.315 58.510 58.200 -0.009 0.000 1.062 438 S CB 0.745 63.941 63.200 -0.006 0.000 0.865 438 S HN 0.283 nan 8.310 nan 0.000 0.498 439 K N 1.365 121.760 120.400 -0.009 0.000 2.658 439 K HA 0.070 4.390 4.320 -0.001 0.000 0.202 439 K C 0.686 177.283 176.600 -0.006 0.000 1.563 439 K CA 0.436 56.718 56.287 -0.008 0.000 1.129 439 K CB 0.445 32.939 32.500 -0.010 0.000 1.507 439 K HN 0.697 nan 8.250 nan 0.000 0.581 440 T N -0.509 114.042 114.554 -0.005 0.000 3.293 440 T HA 0.291 4.640 4.350 -0.001 0.000 0.276 440 T C 0.014 174.714 174.700 0.000 0.000 1.003 440 T CA -0.529 61.570 62.100 -0.002 0.000 0.916 440 T CB 0.087 68.954 68.868 -0.002 0.000 1.134 440 T HN -0.059 nan 8.240 nan 0.000 0.530 441 R N 1.126 121.626 120.500 -0.001 0.000 2.490 441 R HA 0.356 4.696 4.340 -0.001 0.000 0.280 441 R C 0.657 176.959 176.300 0.003 0.000 1.077 441 R CA -0.287 55.814 56.100 0.001 0.000 1.065 441 R CB 0.489 30.788 30.300 -0.002 0.000 1.003 441 R HN 0.021 nan 8.270 nan 0.000 0.470 442 K N 1.432 121.835 120.400 0.006 0.000 2.424 442 K HA 0.119 4.439 4.320 -0.001 0.000 0.200 442 K C -0.079 176.527 176.600 0.012 0.000 1.279 442 K CA 0.562 56.855 56.287 0.010 0.000 0.918 442 K CB 0.433 32.943 32.500 0.016 0.000 1.287 442 K HN 0.504 nan 8.250 nan 0.000 0.502 443 T N 3.366 117.928 114.554 0.014 0.000 2.733 443 T HA 0.321 4.670 4.350 -0.001 0.000 0.294 443 T C 0.158 174.843 174.700 -0.024 0.000 0.956 443 T CA -0.275 61.831 62.100 0.011 0.000 0.987 443 T CB 1.253 70.148 68.868 0.046 0.000 0.920 443 T HN 0.300 nan 8.240 nan 0.000 0.470 444 T N -1.157 113.369 114.554 -0.047 0.000 2.888 444 T HA 0.439 4.789 4.350 -0.001 0.000 0.288 444 T C 1.656 176.286 174.700 -0.117 0.000 1.063 444 T CA -0.323 61.736 62.100 -0.069 0.000 1.010 444 T CB 1.295 70.135 68.868 -0.047 0.000 1.214 444 T HN 0.329 nan 8.240 nan 0.000 0.533 445 S N -0.651 114.970 115.700 -0.131 0.000 2.465 445 S HA -0.161 4.308 4.470 -0.001 0.000 0.241 445 S C 1.661 176.183 174.600 -0.131 0.000 1.000 445 S CA 1.446 59.542 58.200 -0.174 0.000 0.964 445 S CB -0.722 62.372 63.200 -0.177 0.000 0.763 445 S HN 0.827 nan 8.310 nan 0.000 0.512 446 E N 2.070 122.216 120.200 -0.089 0.000 2.015 446 E HA -0.138 4.212 4.350 -0.001 0.000 0.191 446 E C 2.223 178.790 176.600 -0.054 0.000 0.991 446 E CA 2.052 58.416 56.400 -0.061 0.000 0.802 446 E CB -1.107 28.570 29.700 -0.039 0.000 0.759 446 E HN 0.564 nan 8.360 nan 0.000 0.447 447 T N -0.963 113.560 114.554 -0.052 0.000 2.803 447 T HA -0.104 4.245 4.350 -0.001 0.000 0.269 447 T C 1.781 176.452 174.700 -0.048 0.000 1.052 447 T CA 1.510 63.596 62.100 -0.024 0.000 1.136 447 T CB -0.479 68.392 68.868 0.006 0.000 0.864 447 T HN 0.061 nan 8.240 nan 0.000 0.467 448 V N 1.074 120.890 119.914 -0.163 0.000 3.140 448 V HA 0.015 4.134 4.120 -0.001 0.000 0.269 448 V C 2.383 178.451 176.094 -0.043 0.000 1.149 448 V CA 1.295 63.465 62.300 -0.216 0.000 1.162 448 V CB -0.995 30.670 31.823 -0.262 0.000 0.756 448 V HN 0.363 nan 8.190 nan 0.000 0.523 449 R N 0.485 120.967 120.500 -0.031 0.000 2.526 449 R HA 0.179 4.519 4.340 -0.001 0.000 0.223 449 R C 1.710 178.029 176.300 0.031 0.000 1.250 449 R CA 0.588 56.684 56.100 -0.007 0.000 1.227 449 R CB -0.525 29.765 30.300 -0.017 0.000 1.109 449 R HN 0.495 nan 8.270 nan 0.000 0.499 450 A N -0.766 122.096 122.820 0.071 0.000 2.251 450 A HA 0.043 4.362 4.320 -0.001 0.000 0.209 450 A C 1.784 179.431 177.584 0.105 0.000 1.187 450 A CA 0.186 52.284 52.037 0.102 0.000 0.823 450 A CB 0.160 19.263 19.000 0.172 0.000 0.846 450 A HN 0.204 nan 8.150 nan 0.000 0.486 451 V N 0.451 120.420 119.914 0.091 0.000 2.358 451 V HA -0.120 3.999 4.120 -0.001 0.000 0.246 451 V C 1.186 177.316 176.094 0.061 0.000 1.047 451 V CA 0.899 63.250 62.300 0.086 0.000 1.035 451 V CB -0.603 31.238 31.823 0.029 0.000 0.658 451 V HN 0.561 nan 8.190 nan 0.000 0.452 452 L N 2.136 123.382 121.223 0.038 0.000 2.742 452 L HA 0.135 4.474 4.340 -0.001 0.000 0.275 452 L C -0.438 176.453 176.870 0.035 0.000 1.141 452 L CA 0.665 55.522 54.840 0.028 0.000 0.987 452 L CB -0.758 41.311 42.059 0.016 0.000 1.319 452 L HN 0.366 nan 8.230 nan 0.000 0.478 453 D N 0.000 120.422 120.400 0.037 0.000 6.856 453 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 453 D CA 0.000 54.021 54.000 0.035 0.000 0.868 453 D CB 0.000 40.826 40.800 0.044 0.000 0.688 453 D HN 0.000 nan 8.370 nan 0.000 0.683