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 1t9i_1_B DATA FIRST_RESID 302 DATA SEQUENCE NTKYNKEFLL YLAGFVDGNG SIIAQIKPNQ SYKFKHQLSL TFQVTQKTQR DATA SEQUENCE RWFLDKLVDE IGVGYVRDRG SVSDYILSEI KPLHNFLTQL QPFLKLKQKQ DATA SEQUENCE ANLVLKIIEQ LPSAKESPDK FLEVCTWVDQ IAALNDSKTR KTTSETVRAV DATA SEQUENCE LDSLS 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 -0.061 0.000 1.280 302 N CA 0.000 53.050 53.050 0.000 0.000 0.885 302 N CB 0.000 38.503 38.487 0.027 0.000 1.341 303 T N 1.371 115.853 114.554 -0.120 0.000 2.870 303 T HA 0.115 4.465 4.350 -0.001 0.000 0.300 303 T C 0.636 175.056 174.700 -0.466 0.000 0.989 303 T CA 0.337 62.259 62.100 -0.296 0.000 1.139 303 T CB 0.572 69.206 68.868 -0.389 0.000 0.920 303 T HN 0.253 nan 8.240 nan 0.000 0.537 304 K N 3.277 123.463 120.400 -0.357 0.000 2.234 304 K HA 0.325 4.645 4.320 -0.001 0.000 0.277 304 K C -1.430 174.998 176.600 -0.287 0.000 1.038 304 K CA -0.443 55.697 56.287 -0.246 0.000 0.888 304 K CB 0.130 32.576 32.500 -0.090 0.000 1.091 304 K HN 0.424 nan 8.250 nan 0.000 0.467 305 Y N 2.178 122.555 120.300 0.129 0.000 2.320 305 Y HA 0.257 4.806 4.550 -0.001 0.000 0.324 305 Y C 1.023 177.018 175.900 0.160 0.000 1.190 305 Y CA -0.666 57.541 58.100 0.179 0.000 1.215 305 Y CB 0.772 39.429 38.460 0.329 0.000 1.221 305 Y HN 0.622 nan 8.280 nan 0.000 0.486 306 N N 2.473 121.365 118.700 0.321 0.000 2.492 306 N HA -0.059 4.681 4.740 -0.001 0.000 0.262 306 N C 0.954 176.592 175.510 0.214 0.000 1.202 306 N CA 0.101 53.275 53.050 0.207 0.000 0.926 306 N CB 0.830 39.405 38.487 0.148 0.000 1.078 306 N HN 0.843 nan 8.380 nan 0.000 0.454 307 K N 3.111 123.579 120.400 0.113 0.000 2.057 307 K HA -0.142 4.178 4.320 -0.001 0.000 0.207 307 K C 1.223 177.770 176.600 -0.088 0.000 1.049 307 K CA 1.395 57.684 56.287 0.003 0.000 0.931 307 K CB 0.113 32.609 32.500 -0.007 0.000 0.714 307 K HN 0.633 nan 8.250 nan 0.000 0.440 308 E N -0.419 119.783 120.200 0.003 0.000 2.150 308 E HA -0.185 4.165 4.350 -0.001 0.000 0.193 308 E C 1.790 178.440 176.600 0.083 0.000 0.985 308 E CA 0.902 57.306 56.400 0.007 0.000 0.814 308 E CB -0.143 29.580 29.700 0.038 0.000 0.752 308 E HN 0.326 nan 8.360 nan 0.000 0.466 309 F N 1.491 121.438 119.950 -0.005 0.000 2.146 309 F HA -0.105 4.421 4.527 -0.001 0.000 0.298 309 F C 1.853 177.681 175.800 0.047 0.000 1.096 309 F CA 1.101 59.121 58.000 0.033 0.000 1.275 309 F CB -0.170 38.852 39.000 0.037 0.000 1.008 309 F HN -0.115 nan 8.300 nan 0.000 0.480 310 L N -0.263 120.880 121.223 -0.134 0.000 2.083 310 L HA -0.221 4.118 4.340 -0.001 0.000 0.209 310 L C 2.521 179.192 176.870 -0.332 0.000 1.083 310 L CA 1.084 55.762 54.840 -0.270 0.000 0.752 310 L CB -0.777 41.244 42.059 -0.063 0.000 0.899 310 L HN 0.222 nan 8.230 nan 0.000 0.433 311 L N -1.501 119.461 121.223 -0.435 0.000 2.017 311 L HA -0.276 4.063 4.340 -0.001 0.000 0.208 311 L C 2.638 179.426 176.870 -0.137 0.000 1.073 311 L CA 1.509 56.117 54.840 -0.387 0.000 0.745 311 L CB -0.638 41.211 42.059 -0.349 0.000 0.894 311 L HN 0.203 nan 8.230 nan 0.000 0.432 312 Y N 0.207 120.413 120.300 -0.157 0.000 2.145 312 Y HA -0.307 4.243 4.550 -0.001 0.000 0.286 312 Y C 2.371 178.247 175.900 -0.040 0.000 1.145 312 Y CA 1.705 59.773 58.100 -0.053 0.000 1.148 312 Y CB -0.170 38.290 38.460 0.000 0.000 0.981 312 Y HN 0.031 nan 8.280 nan 0.000 0.507 313 L N 0.610 121.768 121.223 -0.109 0.000 2.141 313 L HA -0.038 4.302 4.340 -0.001 0.000 0.209 313 L C 2.429 179.256 176.870 -0.072 0.000 1.094 313 L CA 1.892 56.638 54.840 -0.157 0.000 0.763 313 L CB -1.250 40.550 42.059 -0.431 0.000 0.908 313 L HN 0.329 nan 8.230 nan 0.000 0.437 314 A N -0.705 122.057 122.820 -0.098 0.000 1.902 314 A HA -0.069 4.250 4.320 -0.001 0.000 0.217 314 A C 2.341 179.914 177.584 -0.017 0.000 1.181 314 A CA 1.503 53.525 52.037 -0.024 0.000 0.623 314 A CB -1.453 17.571 19.000 0.040 0.000 0.818 314 A HN 0.490 nan 8.150 nan 0.000 0.443 315 G N -1.566 107.188 108.800 -0.077 0.000 2.402 315 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.216 315 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.216 315 G C 1.488 176.322 174.900 -0.109 0.000 1.162 315 G CA 1.007 46.045 45.100 -0.104 0.000 0.777 315 G HN 0.460 nan 8.290 nan 0.000 0.539 316 F N 0.879 120.662 119.950 -0.277 0.000 2.095 316 F HA -0.125 4.401 4.527 -0.001 0.000 0.298 316 F C 2.778 178.537 175.800 -0.068 0.000 1.104 316 F CA 1.340 59.217 58.000 -0.206 0.000 1.232 316 F CB 0.019 38.898 39.000 -0.201 0.000 0.987 316 F HN 0.009 nan 8.300 nan 0.000 0.475 317 V N -0.066 120.011 119.914 0.271 0.000 2.427 317 V HA -0.289 3.831 4.120 -0.001 0.000 0.248 317 V C 1.930 178.092 176.094 0.113 0.000 1.051 317 V CA 2.065 64.518 62.300 0.255 0.000 1.048 317 V CB -0.626 31.393 31.823 0.328 0.000 0.666 317 V HN 0.285 nan 8.190 nan 0.000 0.456 318 D N 0.643 121.070 120.400 0.045 0.000 2.149 318 D HA -0.118 4.522 4.640 -0.001 0.000 0.198 318 D C 2.120 178.399 176.300 -0.035 0.000 0.990 318 D CA 1.756 55.757 54.000 0.002 0.000 0.839 318 D CB -0.296 40.493 40.800 -0.018 0.000 0.948 318 D HN 0.501 nan 8.370 nan 0.000 0.460 319 G N -0.852 107.895 108.800 -0.088 0.000 2.662 319 G HA2 -0.076 3.884 3.960 -0.001 0.000 0.212 319 G HA3 -0.076 3.884 3.960 -0.001 0.000 0.212 319 G C 0.690 175.500 174.900 -0.149 0.000 1.141 319 G CA -0.093 44.925 45.100 -0.137 0.000 0.797 319 G HN 0.232 nan 8.290 nan 0.000 0.531 320 N N -0.738 117.883 118.700 -0.130 0.000 2.732 320 N HA 0.452 5.191 4.740 -0.001 0.000 0.230 320 N C -0.371 175.192 175.510 0.087 0.000 1.487 320 N CA 0.075 53.074 53.050 -0.084 0.000 0.765 320 N CB 0.605 38.928 38.487 -0.274 0.000 1.384 320 N HN 0.266 nan 8.380 nan 0.000 0.530 321 G N -0.524 108.310 108.800 0.056 0.000 2.692 321 G HA2 0.594 4.554 3.960 -0.001 0.000 0.291 321 G HA3 0.594 4.554 3.960 -0.001 0.000 0.291 321 G C -1.760 173.136 174.900 -0.008 0.000 1.423 321 G CA -0.498 44.624 45.100 0.038 0.000 0.843 321 G HN 0.141 nan 8.290 nan 0.000 0.486 322 S N -0.472 115.181 115.700 -0.079 0.000 2.571 322 S HA 0.652 5.122 4.470 -0.001 0.000 0.284 322 S C -0.909 173.700 174.600 0.015 0.000 1.128 322 S CA -0.609 57.574 58.200 -0.028 0.000 0.970 322 S CB 0.852 64.022 63.200 -0.051 0.000 1.039 322 S HN 0.475 nan 8.310 nan 0.000 0.485 323 I N 5.714 126.336 120.570 0.086 0.000 2.354 323 I HA 0.459 4.628 4.170 -0.001 0.000 0.286 323 I C -0.792 175.374 176.117 0.082 0.000 1.007 323 I CA -0.422 60.964 61.300 0.145 0.000 1.167 323 I CB 1.133 39.233 38.000 0.167 0.000 1.320 323 I HN 0.516 nan 8.210 nan 0.000 0.458 324 I N 5.660 126.274 120.570 0.074 0.000 2.474 324 I HA 0.686 4.856 4.170 -0.001 0.000 0.294 324 I C -0.040 176.110 176.117 0.054 0.000 1.005 324 I CA -0.528 60.801 61.300 0.047 0.000 1.113 324 I CB 2.048 40.063 38.000 0.025 0.000 1.289 324 I HN 0.545 nan 8.210 nan 0.000 0.436 325 A N 5.898 128.744 122.820 0.043 0.000 2.356 325 A HA 0.813 5.132 4.320 -0.001 0.000 0.310 325 A C -0.935 176.662 177.584 0.022 0.000 1.075 325 A CA -0.485 51.577 52.037 0.041 0.000 0.746 325 A CB 1.503 20.532 19.000 0.048 0.000 1.221 325 A HN 0.738 nan 8.150 nan 0.000 0.443 326 Q N 0.632 120.442 119.800 0.017 0.000 2.456 326 Q HA 0.633 4.973 4.340 -0.001 0.000 0.283 326 Q C -1.518 174.480 176.000 -0.003 0.000 1.084 326 Q CA -0.612 55.195 55.803 0.008 0.000 0.801 326 Q CB 2.884 31.632 28.738 0.017 0.000 1.434 326 Q HN 0.698 nan 8.270 nan 0.000 0.419 327 I N 1.754 122.324 120.570 -0.001 0.000 2.382 327 I HA 0.318 4.488 4.170 -0.001 0.000 0.285 327 I C -0.806 175.356 176.117 0.076 0.000 1.007 327 I CA -0.464 60.845 61.300 0.014 0.000 1.142 327 I CB 1.156 39.129 38.000 -0.045 0.000 1.289 327 I HN 0.229 nan 8.210 nan 0.000 0.453 328 K N 7.426 127.865 120.400 0.066 0.000 2.263 328 K HA 0.436 4.756 4.320 -0.001 0.000 0.272 328 K C -2.577 174.043 176.600 0.033 0.000 1.033 328 K CA -1.796 54.518 56.287 0.044 0.000 0.884 328 K CB 1.203 33.695 32.500 -0.013 0.000 1.107 328 K HN 0.139 nan 8.250 nan 0.000 0.460 329 P HA -0.026 nan 4.420 nan 0.000 0.264 329 P C -0.881 176.347 177.300 -0.120 0.000 1.193 329 P CA 0.154 63.166 63.100 -0.147 0.000 0.763 329 P CB 0.402 32.060 31.700 -0.070 0.000 0.810 330 N N 2.528 121.137 118.700 -0.153 0.000 2.648 330 N HA 0.017 4.757 4.740 -0.001 0.000 0.272 330 N C 0.452 176.005 175.510 0.073 0.000 1.118 330 N CA -0.252 52.806 53.050 0.013 0.000 0.973 330 N CB 1.116 39.662 38.487 0.098 0.000 1.565 330 N HN 0.115 nan 8.380 nan 0.000 0.542 331 Q N 0.573 120.396 119.800 0.037 0.000 2.437 331 Q HA -0.039 4.301 4.340 -0.001 0.000 0.210 331 Q C 1.419 177.443 176.000 0.040 0.000 0.972 331 Q CA 1.037 56.851 55.803 0.020 0.000 0.903 331 Q CB -0.074 28.661 28.738 -0.004 0.000 0.967 331 Q HN 0.727 nan 8.270 nan 0.000 0.486 332 S N -1.105 114.641 115.700 0.077 0.000 2.561 332 S HA -0.019 4.450 4.470 -0.001 0.000 0.225 332 S C 0.363 174.882 174.600 -0.135 0.000 0.977 332 S CA -0.163 58.010 58.200 -0.045 0.000 0.926 332 S CB -0.175 62.959 63.200 -0.111 0.000 0.769 332 S HN 0.138 nan 8.310 nan 0.000 0.533 333 Y N 1.973 122.227 120.300 -0.077 0.000 2.320 333 Y HA 0.465 5.014 4.550 -0.001 0.000 0.324 333 Y C 1.507 177.298 175.900 -0.181 0.000 1.190 333 Y CA -1.380 56.656 58.100 -0.106 0.000 1.215 333 Y CB 0.972 39.400 38.460 -0.054 0.000 1.221 333 Y HN -0.073 nan 8.280 nan 0.000 0.486 334 K N 1.101 121.394 120.400 -0.179 0.000 2.044 334 K HA -0.163 4.156 4.320 -0.001 0.000 0.210 334 K C 0.500 176.865 176.600 -0.392 0.000 1.049 334 K CA 1.862 57.910 56.287 -0.398 0.000 0.927 334 K CB -0.161 31.909 32.500 -0.717 0.000 0.713 334 K HN 0.591 nan 8.250 nan 0.000 0.443 335 F N 1.522 121.346 119.950 -0.210 0.000 2.664 335 F HA 0.219 4.745 4.527 -0.001 0.000 0.301 335 F C 0.211 175.980 175.800 -0.051 0.000 1.126 335 F CA -0.099 57.728 58.000 -0.289 0.000 1.373 335 F CB 0.402 38.864 39.000 -0.897 0.000 1.042 335 F HN -0.006 nan 8.300 nan 0.000 0.535 336 K N -0.598 119.849 120.400 0.079 0.000 3.274 336 K HA -0.269 4.051 4.320 -0.001 0.000 0.300 336 K C -0.914 175.486 176.600 -0.333 0.000 1.230 336 K CA 0.860 57.114 56.287 -0.055 0.000 0.884 336 K CB -2.547 29.890 32.500 -0.104 0.000 1.242 336 K HN 0.488 nan 8.250 nan 0.000 0.467 337 H N -0.913 118.172 119.070 0.024 0.000 2.996 337 H HA 0.394 4.949 4.556 -0.001 0.000 0.368 337 H C -0.482 174.682 175.328 -0.273 0.000 1.185 337 H CA -0.711 55.314 56.048 -0.039 0.000 1.160 337 H CB 1.567 31.434 29.762 0.174 0.000 1.820 337 H HN 0.144 nan 8.280 nan 0.000 0.547 338 Q N 2.348 121.896 119.800 -0.420 0.000 2.256 338 Q HA 0.446 4.786 4.340 -0.001 0.000 0.257 338 Q C -1.207 174.749 176.000 -0.074 0.000 0.936 338 Q CA -0.837 54.601 55.803 -0.609 0.000 0.903 338 Q CB 1.091 29.381 28.738 -0.747 0.000 1.263 338 Q HN 0.598 nan 8.270 nan 0.000 0.440 339 L N 2.870 124.122 121.223 0.049 0.000 2.260 339 L HA 0.360 4.700 4.340 -0.001 0.000 0.289 339 L C -0.227 176.672 176.870 0.048 0.000 1.057 339 L CA -0.304 54.559 54.840 0.038 0.000 0.811 339 L CB 1.582 43.663 42.059 0.036 0.000 1.184 339 L HN 0.567 nan 8.230 nan 0.000 0.429 340 S N 4.993 120.714 115.700 0.034 0.000 2.482 340 S HA 0.770 5.240 4.470 -0.001 0.000 0.303 340 S C -0.809 173.826 174.600 0.059 0.000 1.091 340 S CA -0.586 57.646 58.200 0.053 0.000 1.057 340 S CB 0.908 64.133 63.200 0.040 0.000 1.031 340 S HN 0.452 nan 8.310 nan 0.000 0.485 341 L N 3.525 124.795 121.223 0.078 0.000 2.386 341 L HA 0.658 4.998 4.340 -0.001 0.000 0.271 341 L C -0.610 176.316 176.870 0.092 0.000 0.993 341 L CA -0.615 54.278 54.840 0.088 0.000 0.819 341 L CB 2.591 44.715 42.059 0.108 0.000 1.294 341 L HN 0.600 nan 8.230 nan 0.000 0.414 342 T N 1.796 116.405 114.554 0.092 0.000 2.971 342 T HA 0.411 4.760 4.350 -0.001 0.000 0.304 342 T C -1.218 173.564 174.700 0.136 0.000 1.038 342 T CA -0.427 61.721 62.100 0.080 0.000 1.007 342 T CB 1.730 70.608 68.868 0.016 0.000 1.055 342 T HN 0.294 nan 8.240 nan 0.000 0.451 343 F N 3.498 123.460 119.950 0.020 0.000 2.427 343 F HA 0.677 5.204 4.527 -0.001 0.000 0.346 343 F C -0.120 175.687 175.800 0.012 0.000 1.120 343 F CA -0.614 57.428 58.000 0.070 0.000 1.033 343 F CB 1.201 40.294 39.000 0.156 0.000 1.126 343 F HN 0.535 nan 8.300 nan 0.000 0.462 344 Q N 5.302 124.689 119.800 -0.689 0.000 2.347 344 Q HA 0.698 5.037 4.340 -0.001 0.000 0.271 344 Q C -2.258 173.416 176.000 -0.545 0.000 1.064 344 Q CA -0.859 54.631 55.803 -0.522 0.000 0.800 344 Q CB 2.421 31.006 28.738 -0.255 0.000 1.304 344 Q HN 0.620 nan 8.270 nan 0.000 0.438 345 V N 3.028 122.771 119.914 -0.286 0.000 2.443 345 V HA 0.456 4.576 4.120 -0.001 0.000 0.293 345 V C -0.633 175.461 176.094 0.000 0.000 1.021 345 V CA -0.533 61.706 62.300 -0.102 0.000 0.848 345 V CB 1.882 33.676 31.823 -0.048 0.000 0.998 345 V HN 0.879 nan 8.190 nan 0.000 0.424 346 T N 5.010 119.578 114.554 0.023 0.000 2.859 346 T HA 0.670 5.020 4.350 -0.001 0.000 0.281 346 T C -0.715 174.017 174.700 0.052 0.000 1.005 346 T CA -0.617 61.497 62.100 0.022 0.000 1.025 346 T CB 1.599 70.465 68.868 -0.004 0.000 0.977 346 T HN 0.545 nan 8.240 nan 0.000 0.458 347 Q N 1.238 121.058 119.800 0.033 0.000 2.379 347 Q HA 0.333 4.672 4.340 -0.001 0.000 0.278 347 Q C -0.623 175.379 176.000 0.004 0.000 1.068 347 Q CA -0.870 54.941 55.803 0.015 0.000 0.816 347 Q CB 2.779 31.514 28.738 -0.006 0.000 1.387 347 Q HN 0.655 nan 8.270 nan 0.000 0.413 348 K N 0.332 120.730 120.400 -0.003 0.000 2.527 348 K HA -0.004 4.315 4.320 -0.001 0.000 0.278 348 K C 0.599 177.211 176.600 0.020 0.000 0.981 348 K CA 0.614 56.906 56.287 0.008 0.000 1.009 348 K CB 0.540 33.045 32.500 0.008 0.000 0.895 348 K HN 0.509 nan 8.250 nan 0.000 0.493 349 T N 3.193 117.767 114.554 0.033 0.000 2.849 349 T HA -0.214 4.135 4.350 -0.001 0.000 0.270 349 T C 1.550 176.296 174.700 0.078 0.000 1.066 349 T CA 1.787 63.917 62.100 0.050 0.000 1.130 349 T CB -0.161 68.737 68.868 0.049 0.000 0.864 349 T HN 0.784 nan 8.240 nan 0.000 0.481 350 Q N 0.926 120.777 119.800 0.084 0.000 2.364 350 Q HA -0.057 4.283 4.340 -0.001 0.000 0.209 350 Q C 1.680 177.806 176.000 0.211 0.000 0.977 350 Q CA 1.162 57.046 55.803 0.135 0.000 0.885 350 Q CB -0.189 28.618 28.738 0.114 0.000 0.941 350 Q HN 0.361 nan 8.270 nan 0.000 0.464 351 R N 0.262 120.816 120.500 0.090 0.000 2.507 351 R HA 0.214 4.553 4.340 -0.001 0.000 0.298 351 R C 1.568 177.724 176.300 -0.241 0.000 0.999 351 R CA -0.179 55.856 56.100 -0.110 0.000 1.082 351 R CB 0.198 30.391 30.300 -0.178 0.000 1.246 351 R HN 0.242 nan 8.270 nan 0.000 0.553 352 R N 1.520 122.016 120.500 -0.005 0.000 2.127 352 R HA -0.155 4.185 4.340 -0.001 0.000 0.238 352 R C 1.810 178.128 176.300 0.030 0.000 1.134 352 R CA 1.816 57.930 56.100 0.023 0.000 0.975 352 R CB -0.150 30.204 30.300 0.090 0.000 0.865 352 R HN 0.462 nan 8.270 nan 0.000 0.447 353 W N -0.110 121.259 121.300 0.115 0.000 2.325 353 W HA -0.259 4.401 4.660 0.001 0.000 0.299 353 W C 1.463 178.051 176.519 0.116 0.000 1.215 353 W CA 0.446 57.850 57.345 0.098 0.000 1.244 353 W CB -1.266 28.247 29.460 0.088 0.000 1.140 353 W HN 0.073 nan 8.180 nan 0.000 0.523 354 F N 2.074 121.444 119.950 -0.965 0.000 2.186 354 F HA -0.109 4.418 4.527 -0.001 0.000 0.299 354 F C 2.413 177.980 175.800 -0.389 0.000 1.090 354 F CA 2.082 59.543 58.000 -0.897 0.000 1.307 354 F CB -0.531 37.745 39.000 -1.207 0.000 1.019 354 F HN -0.257 nan 8.300 nan 0.000 0.489 355 L N -0.301 120.828 121.223 -0.157 0.000 2.109 355 L HA -0.171 4.169 4.340 -0.001 0.000 0.207 355 L C 2.053 178.863 176.870 -0.100 0.000 1.086 355 L CA 1.099 55.863 54.840 -0.127 0.000 0.760 355 L CB -0.879 41.195 42.059 0.024 0.000 0.910 355 L HN 0.047 nan 8.230 nan 0.000 0.437 356 D N 0.422 120.812 120.400 -0.017 0.000 2.144 356 D HA -0.190 4.449 4.640 -0.001 0.000 0.199 356 D C 2.121 178.404 176.300 -0.027 0.000 0.984 356 D CA 1.168 55.189 54.000 0.035 0.000 0.834 356 D CB -0.006 40.853 40.800 0.098 0.000 0.955 356 D HN 0.214 nan 8.370 nan 0.000 0.465 357 K N 0.324 120.676 120.400 -0.080 0.000 2.097 357 K HA -0.031 4.289 4.320 -0.001 0.000 0.206 357 K C 2.243 178.690 176.600 -0.256 0.000 1.049 357 K CA 0.411 56.620 56.287 -0.130 0.000 0.933 357 K CB -0.049 32.388 32.500 -0.105 0.000 0.717 357 K HN 0.086 nan 8.250 nan 0.000 0.442 358 L N 0.251 121.224 121.223 -0.417 0.000 2.083 358 L HA -0.196 4.144 4.340 -0.001 0.000 0.209 358 L C 2.207 178.852 176.870 -0.376 0.000 1.083 358 L CA 0.786 55.321 54.840 -0.509 0.000 0.752 358 L CB -0.335 41.212 42.059 -0.853 0.000 0.899 358 L HN 0.039 nan 8.230 nan 0.000 0.433 359 V N -0.049 119.760 119.914 -0.175 0.000 2.343 359 V HA -0.332 3.787 4.120 -0.001 0.000 0.247 359 V C 2.189 178.284 176.094 0.002 0.000 1.051 359 V CA 2.214 64.549 62.300 0.059 0.000 1.036 359 V CB -0.457 31.454 31.823 0.147 0.000 0.654 359 V HN 0.486 nan 8.190 nan 0.000 0.451 360 D N -0.190 120.184 120.400 -0.043 0.000 2.117 360 D HA -0.164 4.476 4.640 -0.001 0.000 0.198 360 D C 2.176 178.426 176.300 -0.084 0.000 0.982 360 D CA 1.473 55.446 54.000 -0.045 0.000 0.828 360 D CB -0.012 40.759 40.800 -0.049 0.000 0.967 360 D HN 0.563 nan 8.370 nan 0.000 0.464 361 E N -0.471 119.632 120.200 -0.161 0.000 2.072 361 E HA -0.044 4.306 4.350 -0.001 0.000 0.190 361 E C 2.269 178.776 176.600 -0.155 0.000 0.982 361 E CA 0.586 56.819 56.400 -0.278 0.000 0.803 361 E CB 0.085 29.511 29.700 -0.458 0.000 0.755 361 E HN 0.393 nan 8.360 nan 0.000 0.453 362 I N -0.350 120.177 120.570 -0.073 0.000 2.617 362 I HA -0.031 4.138 4.170 -0.001 0.000 0.256 362 I C 1.698 177.928 176.117 0.189 0.000 1.167 362 I CA 0.802 62.120 61.300 0.029 0.000 1.469 362 I CB -0.036 37.824 38.000 -0.234 0.000 1.098 362 I HN 0.320 nan 8.210 nan 0.000 0.436 363 G N 1.255 110.112 108.800 0.094 0.000 2.176 363 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.253 363 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.253 363 G C 0.318 175.284 174.900 0.110 0.000 0.979 363 G CA 0.228 45.387 45.100 0.099 0.000 0.641 363 G HN 0.406 nan 8.290 nan 0.000 0.530 364 V N -3.968 116.027 119.914 0.135 0.000 3.226 364 V HA 1.026 5.146 4.120 -0.001 0.000 0.304 364 V C 0.913 177.119 176.094 0.187 0.000 1.336 364 V CA 0.037 62.422 62.300 0.141 0.000 1.066 364 V CB 1.159 33.059 31.823 0.128 0.000 1.087 364 V HN 2.263 nan 8.190 nan 0.000 0.451 365 G N 0.185 109.062 108.800 0.127 0.000 2.728 365 G HA2 0.308 4.268 3.960 -0.001 0.000 0.294 365 G HA3 0.308 4.268 3.960 -0.001 0.000 0.294 365 G C -1.226 173.727 174.900 0.088 0.000 1.342 365 G CA 0.591 45.673 45.100 -0.031 0.000 0.866 365 G HN 2.669 nan 8.290 nan 0.000 0.534 366 Y N -4.178 116.004 120.300 -0.195 0.000 2.725 366 Y HA 0.759 5.308 4.550 -0.001 0.000 0.333 366 Y C -0.537 175.312 175.900 -0.084 0.000 1.242 366 Y CA -1.286 56.778 58.100 -0.061 0.000 1.059 366 Y CB 0.837 39.269 38.460 -0.046 0.000 1.306 366 Y HN 0.976 nan 8.280 nan 0.000 0.454 367 V N 2.311 122.319 119.914 0.157 0.000 2.495 367 V HA 0.742 4.862 4.120 -0.001 0.000 0.298 367 V C -0.672 175.529 176.094 0.178 0.000 1.031 367 V CA -0.743 61.605 62.300 0.080 0.000 0.871 367 V CB 1.498 33.389 31.823 0.114 0.000 0.988 367 V HN 0.885 nan 8.190 nan 0.000 0.432 368 R N 1.598 122.160 120.500 0.105 0.000 2.803 368 R HA 0.803 5.142 4.340 -0.001 0.000 0.276 368 R C -1.444 174.898 176.300 0.070 0.000 0.978 368 R CA -0.697 55.480 56.100 0.127 0.000 0.939 368 R CB 1.283 31.682 30.300 0.165 0.000 1.179 368 R HN 0.494 nan 8.270 nan 0.000 0.472 369 D N 0.529 120.968 120.400 0.065 0.000 2.168 369 D HA 0.358 4.997 4.640 -0.001 0.000 0.246 369 D C -0.348 175.975 176.300 0.039 0.000 1.050 369 D CA -0.549 53.480 54.000 0.048 0.000 0.857 369 D CB 1.338 42.167 40.800 0.049 0.000 1.169 369 D HN 0.675 nan 8.370 nan 0.000 0.453 370 R N 1.725 122.243 120.500 0.030 0.000 2.772 370 R HA 0.563 4.903 4.340 -0.001 0.000 0.358 370 R C 0.778 177.091 176.300 0.021 0.000 1.143 370 R CA -0.644 55.471 56.100 0.024 0.000 1.153 370 R CB 0.280 30.592 30.300 0.019 0.000 1.329 370 R HN 0.551 nan 8.270 nan 0.000 0.615 371 G N 1.408 110.222 108.800 0.024 0.000 2.833 371 G HA2 -0.441 3.519 3.960 -0.001 0.000 0.260 371 G HA3 -0.441 3.519 3.960 -0.001 0.000 0.260 371 G C 0.942 175.856 174.900 0.023 0.000 1.412 371 G CA 0.289 45.402 45.100 0.022 0.000 0.986 371 G HN 0.488 nan 8.290 nan 0.000 0.556 372 S N 0.370 116.081 115.700 0.019 0.000 2.447 372 S HA 0.343 4.813 4.470 -0.001 0.000 0.233 372 S C 1.219 175.831 174.600 0.020 0.000 1.006 372 S CA 2.040 60.252 58.200 0.019 0.000 0.957 372 S CB -0.507 62.702 63.200 0.014 0.000 0.773 372 S HN 2.214 nan 8.310 nan 0.000 0.507 373 V N -2.856 117.069 119.914 0.018 0.000 3.141 373 V HA 0.897 5.017 4.120 -0.001 0.000 0.312 373 V C -0.648 175.458 176.094 0.021 0.000 1.157 373 V CA -0.899 61.411 62.300 0.017 0.000 1.041 373 V CB 1.782 33.610 31.823 0.008 0.000 1.071 373 V HN 0.144 nan 8.190 nan 0.000 0.441 374 S N 0.408 116.121 115.700 0.022 0.000 2.599 374 S HA 0.669 5.138 4.470 -0.001 0.000 0.287 374 S C -1.579 173.030 174.600 0.015 0.000 1.105 374 S CA -0.717 57.499 58.200 0.026 0.000 0.899 374 S CB 1.662 64.885 63.200 0.039 0.000 1.100 374 S HN 0.934 nan 8.310 nan 0.000 0.482 375 D N 1.356 121.757 120.400 0.001 0.000 2.629 375 D HA 0.193 4.833 4.640 -0.001 0.000 0.250 375 D C -1.400 174.861 176.300 -0.066 0.000 1.126 375 D CA -0.273 53.707 54.000 -0.034 0.000 0.852 375 D CB 1.892 42.647 40.800 -0.075 0.000 1.335 375 D HN 0.516 nan 8.370 nan 0.000 0.518 376 Y N 3.039 123.241 120.300 -0.165 0.000 2.335 376 Y HA 0.284 4.834 4.550 -0.001 0.000 0.331 376 Y C -0.883 174.828 175.900 -0.315 0.000 1.094 376 Y CA -0.079 57.886 58.100 -0.224 0.000 1.253 376 Y CB 0.460 38.809 38.460 -0.186 0.000 1.203 376 Y HN 0.230 nan 8.280 nan 0.000 0.508 377 I N 8.355 128.197 120.570 -1.212 0.000 2.466 377 I HA 0.268 4.438 4.170 -0.001 0.000 0.289 377 I C -1.435 174.049 176.117 -1.056 0.000 1.026 377 I CA -0.907 59.792 61.300 -1.001 0.000 1.078 377 I CB 1.381 38.766 38.000 -1.026 0.000 1.249 377 I HN 0.555 nan 8.210 nan 0.000 0.429 378 L N 5.792 126.702 121.223 -0.522 0.000 2.377 378 L HA 0.502 4.842 4.340 -0.001 0.000 0.270 378 L C 0.193 177.057 176.870 -0.010 0.000 0.991 378 L CA 0.623 55.340 54.840 -0.205 0.000 0.851 378 L CB 1.684 43.770 42.059 0.044 0.000 1.218 378 L HN 0.564 nan 8.230 nan 0.000 0.420 379 S N 1.877 117.588 115.700 0.017 0.000 2.632 379 S HA 0.264 4.733 4.470 -0.001 0.000 0.237 379 S C 0.108 174.771 174.600 0.105 0.000 1.037 379 S CA -0.294 57.953 58.200 0.077 0.000 1.009 379 S CB 0.226 63.473 63.200 0.078 0.000 0.974 379 S HN 0.677 nan 8.310 nan 0.000 0.544 380 E N 2.098 122.362 120.200 0.106 0.000 2.415 380 E HA 0.057 4.407 4.350 -0.001 0.000 0.260 380 E C 0.687 177.362 176.600 0.124 0.000 1.016 380 E CA -0.185 56.281 56.400 0.110 0.000 0.924 380 E CB 0.406 30.169 29.700 0.105 0.000 0.961 380 E HN 0.124 nan 8.360 nan 0.000 0.459 381 I N 3.397 124.040 120.570 0.122 0.000 2.163 381 I HA -0.273 3.897 4.170 -0.001 0.000 0.243 381 I C 1.978 178.189 176.117 0.155 0.000 1.085 381 I CA 1.579 62.962 61.300 0.138 0.000 1.347 381 I CB -0.707 37.366 38.000 0.123 0.000 1.044 381 I HN 0.447 nan 8.210 nan 0.000 0.408 382 K N 0.632 121.107 120.400 0.125 0.000 2.026 382 K HA -0.113 4.206 4.320 -0.001 0.000 0.208 382 K C -0.334 176.370 176.600 0.173 0.000 1.048 382 K CA 1.506 57.868 56.287 0.124 0.000 0.929 382 K CB -1.528 31.021 32.500 0.081 0.000 0.713 382 K HN 0.232 nan 8.250 nan 0.000 0.439 383 P HA -0.135 nan 4.420 nan 0.000 0.217 383 P C 1.129 178.575 177.300 0.243 0.000 1.150 383 P CA 0.766 63.982 63.100 0.193 0.000 0.832 383 P CB 0.130 31.924 31.700 0.156 0.000 0.787 384 L N -1.041 120.312 121.223 0.217 0.000 2.056 384 L HA -0.171 4.169 4.340 -0.001 0.000 0.207 384 L C 2.428 179.439 176.870 0.235 0.000 1.078 384 L CA 1.934 56.914 54.840 0.235 0.000 0.749 384 L CB -1.436 40.741 42.059 0.198 0.000 0.901 384 L HN 0.059 nan 8.230 nan 0.000 0.433 385 H N -0.581 118.571 119.070 0.138 0.000 2.321 385 H HA -0.192 4.363 4.556 -0.001 0.000 0.300 385 H C 2.040 177.432 175.328 0.106 0.000 1.087 385 H CA 1.985 58.093 56.048 0.101 0.000 1.319 385 H CB 0.009 29.821 29.762 0.083 0.000 1.379 385 H HN 0.483 nan 8.280 nan 0.000 0.501 386 N N 0.047 118.933 118.700 0.309 0.000 2.120 386 N HA -0.179 4.561 4.740 -0.001 0.000 0.188 386 N C 1.964 177.635 175.510 0.267 0.000 1.024 386 N CA 1.416 54.627 53.050 0.269 0.000 0.852 386 N CB -0.624 38.017 38.487 0.256 0.000 1.003 386 N HN 0.253 nan 8.380 nan 0.000 0.424 387 F N 0.875 120.914 119.950 0.149 0.000 2.084 387 F HA 0.054 4.581 4.527 -0.001 0.000 0.296 387 F C 1.868 177.620 175.800 -0.081 0.000 1.111 387 F CA 1.232 59.274 58.000 0.069 0.000 1.224 387 F CB -0.478 38.488 39.000 -0.057 0.000 0.991 387 F HN 0.049 nan 8.300 nan 0.000 0.471 388 L N -0.478 120.594 121.223 -0.253 0.000 2.131 388 L HA -0.203 4.137 4.340 -0.001 0.000 0.210 388 L C 2.299 178.973 176.870 -0.327 0.000 1.092 388 L CA 1.566 56.171 54.840 -0.392 0.000 0.759 388 L CB -1.154 40.788 42.059 -0.195 0.000 0.903 388 L HN 0.180 nan 8.230 nan 0.000 0.435 389 T N -0.762 113.640 114.554 -0.252 0.000 2.746 389 T HA -0.228 4.122 4.350 -0.001 0.000 0.267 389 T C 1.893 176.497 174.700 -0.160 0.000 1.039 389 T CA 1.371 63.346 62.100 -0.208 0.000 1.142 389 T CB -0.096 68.692 68.868 -0.134 0.000 0.866 389 T HN 0.423 nan 8.240 nan 0.000 0.444 390 Q N -0.276 119.451 119.800 -0.120 0.000 2.269 390 Q HA 0.146 4.485 4.340 -0.001 0.000 0.201 390 Q C 2.167 178.101 176.000 -0.110 0.000 0.946 390 Q CA 0.600 56.376 55.803 -0.045 0.000 0.877 390 Q CB -0.092 28.733 28.738 0.144 0.000 0.963 390 Q HN 0.327 nan 8.270 nan 0.000 0.472 391 L N 0.995 122.020 121.223 -0.330 0.000 2.209 391 L HA -0.144 4.196 4.340 -0.001 0.000 0.207 391 L C 2.275 179.008 176.870 -0.229 0.000 1.094 391 L CA 1.387 56.031 54.840 -0.327 0.000 0.790 391 L CB -0.156 41.444 42.059 -0.765 0.000 0.932 391 L HN 0.131 nan 8.230 nan 0.000 0.447 392 Q N 0.013 119.645 119.800 -0.280 0.000 2.181 392 Q HA -0.121 4.219 4.340 -0.001 0.000 0.205 392 Q C -0.817 175.013 176.000 -0.284 0.000 0.980 392 Q CA 1.843 57.504 55.803 -0.237 0.000 0.862 392 Q CB -2.396 26.216 28.738 -0.210 0.000 0.905 392 Q HN 0.305 nan 8.270 nan 0.000 0.429 393 P HA -0.077 nan 4.420 nan 0.000 0.225 393 P C 0.034 176.949 177.300 -0.641 0.000 1.148 393 P CA 0.971 63.699 63.100 -0.619 0.000 0.779 393 P CB -0.080 31.080 31.700 -0.900 0.000 0.780 394 F N -1.993 117.902 119.950 -0.091 0.000 2.695 394 F HA 0.202 4.728 4.527 -0.000 0.000 0.303 394 F C 1.107 176.861 175.800 -0.078 0.000 1.091 394 F CA -0.424 57.530 58.000 -0.078 0.000 1.300 394 F CB -0.710 38.241 39.000 -0.083 0.000 1.071 394 F HN -0.236 nan 8.300 nan 0.000 0.578 395 L N 1.014 122.245 121.223 0.014 0.000 2.397 395 L HA 0.196 4.535 4.340 -0.001 0.000 0.271 395 L C 1.156 178.017 176.870 -0.014 0.000 1.148 395 L CA 0.091 54.929 54.840 -0.003 0.000 0.825 395 L CB 1.087 43.124 42.059 -0.035 0.000 1.117 395 L HN 0.078 nan 8.230 nan 0.000 0.456 396 K N 2.425 122.820 120.400 -0.007 0.000 2.399 396 K HA 0.235 4.554 4.320 -0.001 0.000 0.196 396 K C 1.285 177.874 176.600 -0.019 0.000 1.117 396 K CA 0.276 56.554 56.287 -0.014 0.000 0.965 396 K CB 0.592 33.086 32.500 -0.009 0.000 0.983 396 K HN 0.523 nan 8.250 nan 0.000 0.531 397 L N 0.236 121.450 121.223 -0.015 0.000 2.500 397 L HA 0.155 4.495 4.340 -0.001 0.000 0.219 397 L C 1.228 178.092 176.870 -0.010 0.000 1.057 397 L CA 0.466 55.297 54.840 -0.015 0.000 0.854 397 L CB 0.314 42.364 42.059 -0.016 0.000 1.078 397 L HN -0.059 nan 8.230 nan 0.000 0.480 398 K N -0.036 120.362 120.400 -0.004 0.000 2.455 398 K HA 0.095 4.414 4.320 -0.001 0.000 0.206 398 K C 1.235 177.827 176.600 -0.013 0.000 1.027 398 K CA -0.117 56.173 56.287 0.005 0.000 1.113 398 K CB 0.843 33.365 32.500 0.037 0.000 0.850 398 K HN 0.159 nan 8.250 nan 0.000 0.503 399 Q N 1.784 121.565 119.800 -0.033 0.000 2.084 399 Q HA -0.145 4.194 4.340 -0.001 0.000 0.202 399 Q C 1.371 177.335 176.000 -0.060 0.000 0.978 399 Q CA 1.595 57.364 55.803 -0.058 0.000 0.844 399 Q CB 0.253 28.950 28.738 -0.069 0.000 0.898 399 Q HN 0.184 nan 8.270 nan 0.000 0.426 400 K N -0.139 120.231 120.400 -0.049 0.000 2.057 400 K HA -0.196 4.124 4.320 -0.001 0.000 0.207 400 K C 2.183 178.755 176.600 -0.045 0.000 1.049 400 K CA 1.607 57.861 56.287 -0.054 0.000 0.931 400 K CB 0.004 32.477 32.500 -0.045 0.000 0.714 400 K HN 0.185 nan 8.250 nan 0.000 0.440 401 Q N 0.385 120.172 119.800 -0.022 0.000 2.084 401 Q HA -0.123 4.216 4.340 -0.001 0.000 0.202 401 Q C 2.079 178.076 176.000 -0.006 0.000 0.978 401 Q CA 1.799 57.601 55.803 -0.002 0.000 0.844 401 Q CB -0.287 28.465 28.738 0.023 0.000 0.898 401 Q HN 0.357 nan 8.270 nan 0.000 0.426 402 A N 1.063 123.871 122.820 -0.020 0.000 1.883 402 A HA -0.242 4.078 4.320 -0.001 0.000 0.217 402 A C 1.823 179.363 177.584 -0.075 0.000 1.186 402 A CA 1.794 53.805 52.037 -0.043 0.000 0.624 402 A CB -0.621 18.331 19.000 -0.081 0.000 0.822 402 A HN 0.318 nan 8.150 nan 0.000 0.444 403 N N -0.091 118.555 118.700 -0.090 0.000 2.244 403 N HA -0.053 4.687 4.740 -0.001 0.000 0.183 403 N C 1.634 177.076 175.510 -0.113 0.000 1.016 403 N CA 1.088 54.071 53.050 -0.113 0.000 0.866 403 N CB -0.432 37.983 38.487 -0.120 0.000 0.980 403 N HN 0.507 nan 8.380 nan 0.000 0.430 404 L N 0.223 121.391 121.223 -0.093 0.000 2.093 404 L HA -0.083 4.256 4.340 -0.001 0.000 0.208 404 L C 2.160 179.019 176.870 -0.018 0.000 1.085 404 L CA 0.563 55.346 54.840 -0.094 0.000 0.755 404 L CB -0.235 41.793 42.059 -0.052 0.000 0.904 404 L HN -0.048 nan 8.230 nan 0.000 0.435 405 V N 0.054 119.972 119.914 0.008 0.000 2.343 405 V HA -0.285 3.835 4.120 -0.001 0.000 0.247 405 V C 2.346 178.471 176.094 0.051 0.000 1.051 405 V CA 1.571 63.902 62.300 0.052 0.000 1.036 405 V CB -0.319 31.539 31.823 0.059 0.000 0.654 405 V HN 0.349 nan 8.190 nan 0.000 0.451 406 L N -0.271 120.940 121.223 -0.020 0.000 2.083 406 L HA -0.209 4.131 4.340 -0.001 0.000 0.209 406 L C 2.571 179.478 176.870 0.061 0.000 1.083 406 L CA 1.819 56.639 54.840 -0.032 0.000 0.752 406 L CB -0.611 41.341 42.059 -0.179 0.000 0.899 406 L HN 0.308 nan 8.230 nan 0.000 0.433 407 K N 0.855 121.246 120.400 -0.015 0.000 2.026 407 K HA -0.176 4.144 4.320 -0.001 0.000 0.208 407 K C 2.117 178.801 176.600 0.139 0.000 1.048 407 K CA 1.384 57.637 56.287 -0.056 0.000 0.929 407 K CB -0.070 32.227 32.500 -0.340 0.000 0.713 407 K HN 0.197 nan 8.250 nan 0.000 0.439 408 I N 1.021 121.725 120.570 0.223 0.000 2.179 408 I HA -0.311 3.859 4.170 -0.001 0.000 0.242 408 I C 2.280 178.540 176.117 0.238 0.000 1.088 408 I CA 1.256 62.762 61.300 0.343 0.000 1.357 408 I CB -0.231 37.922 38.000 0.256 0.000 1.051 408 I HN 0.196 nan 8.210 nan 0.000 0.409 409 I N 0.628 121.320 120.570 0.203 0.000 2.208 409 I HA -0.314 3.855 4.170 -0.001 0.000 0.245 409 I C 2.364 178.584 176.117 0.172 0.000 1.097 409 I CA 1.636 63.055 61.300 0.198 0.000 1.363 409 I CB -0.383 37.780 38.000 0.272 0.000 1.051 409 I HN 0.264 nan 8.210 nan 0.000 0.413 410 E N 0.087 120.397 120.200 0.184 0.000 2.204 410 E HA -0.208 4.141 4.350 -0.001 0.000 0.194 410 E C 1.823 178.506 176.600 0.139 0.000 0.989 410 E CA 0.764 57.242 56.400 0.130 0.000 0.824 410 E CB 0.076 29.855 29.700 0.131 0.000 0.756 410 E HN 0.428 nan 8.360 nan 0.000 0.477 411 Q N -0.125 119.795 119.800 0.200 0.000 2.360 411 Q HA 0.104 4.443 4.340 -0.001 0.000 0.202 411 Q C 1.975 178.064 176.000 0.148 0.000 0.915 411 Q CA 0.117 56.040 55.803 0.199 0.000 0.943 411 Q CB 0.381 29.314 28.738 0.325 0.000 1.064 411 Q HN 0.373 nan 8.270 nan 0.000 0.511 412 L N 0.819 122.128 121.223 0.143 0.000 2.013 412 L HA -0.197 4.142 4.340 -0.001 0.000 0.212 412 L C -0.542 176.412 176.870 0.141 0.000 1.073 412 L CA 1.633 56.557 54.840 0.139 0.000 0.753 412 L CB -1.804 40.337 42.059 0.137 0.000 0.890 412 L HN 0.141 nan 8.230 nan 0.000 0.432 413 P HA -0.171 nan 4.420 nan 0.000 0.215 413 P C 1.859 179.226 177.300 0.112 0.000 1.157 413 P CA 1.934 65.095 63.100 0.102 0.000 0.868 413 P CB -0.036 31.709 31.700 0.075 0.000 0.788 414 S N -0.830 114.936 115.700 0.110 0.000 2.428 414 S HA -0.007 4.462 4.470 -0.001 0.000 0.230 414 S C 2.073 176.756 174.600 0.138 0.000 1.014 414 S CA 0.884 59.149 58.200 0.108 0.000 0.957 414 S CB -1.332 61.923 63.200 0.092 0.000 0.784 414 S HN 0.089 nan 8.310 nan 0.000 0.499 415 A N 1.898 124.812 122.820 0.156 0.000 1.972 415 A HA 0.030 4.349 4.320 -0.001 0.000 0.219 415 A C 2.157 180.000 177.584 0.432 0.000 1.169 415 A CA 1.522 53.695 52.037 0.228 0.000 0.635 415 A CB -0.522 18.581 19.000 0.172 0.000 0.810 415 A HN 0.445 nan 8.150 nan 0.000 0.446 416 K N 0.214 120.817 120.400 0.338 0.000 2.288 416 K HA -0.025 4.294 4.320 -0.001 0.000 0.201 416 K C 1.725 178.478 176.600 0.256 0.000 1.048 416 K CA 1.074 57.541 56.287 0.300 0.000 0.956 416 K CB 0.012 32.604 32.500 0.153 0.000 0.746 416 K HN 0.474 nan 8.250 nan 0.000 0.461 417 E N 0.051 120.387 120.200 0.226 0.000 2.216 417 E HA 0.003 4.352 4.350 -0.001 0.000 0.192 417 E C 0.158 176.899 176.600 0.235 0.000 0.988 417 E CA 0.506 57.011 56.400 0.174 0.000 0.834 417 E CB 0.161 29.930 29.700 0.114 0.000 0.772 417 E HN 0.253 nan 8.360 nan 0.000 0.479 418 S N -0.296 115.566 115.700 0.270 0.000 2.540 418 S HA 0.343 4.813 4.470 -0.001 0.000 0.275 418 S C -2.308 172.271 174.600 -0.035 0.000 1.123 418 S CA -1.356 56.950 58.200 0.176 0.000 0.907 418 S CB 2.958 66.202 63.200 0.073 0.000 1.081 418 S HN -0.276 nan 8.310 nan 0.000 0.476 419 P HA -0.077 nan 4.420 nan 0.000 0.217 419 P C 0.394 177.495 177.300 -0.331 0.000 1.150 419 P CA 1.295 63.965 63.100 -0.716 0.000 0.832 419 P CB -0.018 31.420 31.700 -0.437 0.000 0.787 420 D N 0.058 120.357 120.400 -0.168 0.000 2.144 420 D HA -0.136 4.504 4.640 -0.001 0.000 0.200 420 D C 1.991 178.213 176.300 -0.130 0.000 0.978 420 D CA 1.227 55.154 54.000 -0.122 0.000 0.833 420 D CB -0.432 40.325 40.800 -0.072 0.000 0.961 420 D HN 0.109 nan 8.370 nan 0.000 0.470 421 K N -0.121 120.223 120.400 -0.095 0.000 2.103 421 K HA -0.039 4.280 4.320 -0.001 0.000 0.204 421 K C 1.789 178.293 176.600 -0.159 0.000 1.052 421 K CA 0.489 56.713 56.287 -0.106 0.000 0.945 421 K CB -0.616 31.873 32.500 -0.019 0.000 0.722 421 K HN 0.058 nan 8.250 nan 0.000 0.443 422 F N 0.549 120.336 119.950 -0.273 0.000 2.102 422 F HA -0.147 4.380 4.527 -0.001 0.000 0.298 422 F C 1.763 177.370 175.800 -0.321 0.000 1.105 422 F CA 1.377 59.211 58.000 -0.277 0.000 1.239 422 F CB -0.432 38.304 39.000 -0.439 0.000 0.991 422 F HN 0.113 nan 8.300 nan 0.000 0.474 423 L N 0.729 121.826 121.223 -0.210 0.000 2.083 423 L HA -0.179 4.160 4.340 -0.001 0.000 0.209 423 L C 2.337 178.980 176.870 -0.378 0.000 1.083 423 L CA 2.180 56.861 54.840 -0.267 0.000 0.752 423 L CB -1.090 40.866 42.059 -0.172 0.000 0.899 423 L HN 0.367 nan 8.230 nan 0.000 0.433 424 E N -0.935 119.022 120.200 -0.406 0.000 2.077 424 E HA -0.199 4.150 4.350 -0.001 0.000 0.193 424 E C 2.049 178.015 176.600 -1.057 0.000 0.989 424 E CA 1.705 57.770 56.400 -0.559 0.000 0.800 424 E CB -0.048 29.376 29.700 -0.460 0.000 0.746 424 E HN 0.400 nan 8.360 nan 0.000 0.452 425 V N 0.484 119.763 119.914 -1.057 0.000 2.490 425 V HA -0.295 3.825 4.120 -0.001 0.000 0.250 425 V C 2.421 178.098 176.094 -0.696 0.000 1.061 425 V CA 1.490 63.106 62.300 -1.141 0.000 1.064 425 V CB -0.380 31.029 31.823 -0.689 0.000 0.670 425 V HN 0.548 nan 8.190 nan 0.000 0.461 426 C N 0.573 119.495 119.300 -0.630 0.000 2.432 426 C HA -0.123 4.337 4.460 -0.001 0.000 0.280 426 C C 3.085 177.910 174.990 -0.275 0.000 1.353 426 C CA 1.546 60.304 59.018 -0.434 0.000 1.766 426 C CB -1.301 26.180 27.740 -0.431 0.000 1.924 426 C HN 0.783 nan 8.230 nan 0.000 0.509 427 T N -2.277 112.090 114.554 -0.312 0.000 2.915 427 T HA -0.141 4.209 4.350 -0.001 0.000 0.269 427 T C 1.441 176.177 174.700 0.060 0.000 1.071 427 T CA 1.020 63.044 62.100 -0.127 0.000 1.132 427 T CB -0.317 68.492 68.868 -0.097 0.000 0.878 427 T HN 0.589 nan 8.240 nan 0.000 0.479 428 W N 1.151 122.402 121.300 -0.082 0.000 2.436 428 W HA 0.224 4.883 4.660 -0.001 0.000 0.284 428 W C 2.348 178.832 176.519 -0.059 0.000 1.225 428 W CA -0.864 56.444 57.345 -0.061 0.000 1.271 428 W CB -1.306 28.120 29.460 -0.057 0.000 1.114 428 W HN 0.170 nan 8.180 nan 0.000 0.559 429 V N 0.857 120.835 119.914 0.107 0.000 2.343 429 V HA -0.273 3.846 4.120 -0.001 0.000 0.247 429 V C 2.025 178.135 176.094 0.028 0.000 1.051 429 V CA 2.223 64.546 62.300 0.038 0.000 1.036 429 V CB -0.818 30.980 31.823 -0.041 0.000 0.654 429 V HN -0.033 nan 8.190 nan 0.000 0.451 430 D N -0.250 120.157 120.400 0.011 0.000 2.149 430 D HA -0.201 4.439 4.640 -0.001 0.000 0.198 430 D C 2.322 178.640 176.300 0.030 0.000 0.990 430 D CA 1.283 55.289 54.000 0.009 0.000 0.839 430 D CB -0.242 40.557 40.800 -0.002 0.000 0.948 430 D HN 0.535 nan 8.370 nan 0.000 0.460 431 Q N -0.074 119.763 119.800 0.061 0.000 2.124 431 Q HA -0.062 4.278 4.340 -0.001 0.000 0.202 431 Q C 2.454 178.474 176.000 0.034 0.000 0.977 431 Q CA 0.692 56.526 55.803 0.051 0.000 0.850 431 Q CB 0.024 28.805 28.738 0.073 0.000 0.901 431 Q HN 0.355 nan 8.270 nan 0.000 0.429 432 I N 0.502 121.098 120.570 0.043 0.000 2.252 432 I HA -0.264 3.906 4.170 -0.001 0.000 0.245 432 I C 2.404 178.535 176.117 0.022 0.000 1.102 432 I CA 0.894 62.213 61.300 0.031 0.000 1.385 432 I CB -0.397 37.629 38.000 0.043 0.000 1.064 432 I HN 0.163 nan 8.210 nan 0.000 0.414 433 A N 0.793 123.625 122.820 0.020 0.000 1.940 433 A HA -0.184 4.135 4.320 -0.001 0.000 0.219 433 A C 2.533 180.122 177.584 0.009 0.000 1.176 433 A CA 1.901 53.946 52.037 0.012 0.000 0.631 433 A CB -0.782 18.223 19.000 0.008 0.000 0.814 433 A HN 0.443 nan 8.150 nan 0.000 0.446 434 A N -0.379 122.447 122.820 0.009 0.000 1.933 434 A HA -0.001 4.319 4.320 -0.001 0.000 0.218 434 A C 2.133 179.719 177.584 0.003 0.000 1.175 434 A CA 1.453 53.493 52.037 0.005 0.000 0.628 434 A CB -0.537 18.467 19.000 0.007 0.000 0.814 434 A HN 0.472 nan 8.150 nan 0.000 0.444 435 L N -0.179 121.046 121.223 0.004 0.000 2.141 435 L HA -0.085 4.255 4.340 -0.001 0.000 0.209 435 L C 0.694 177.564 176.870 0.001 0.000 1.094 435 L CA 0.159 54.999 54.840 -0.000 0.000 0.763 435 L CB -0.615 41.443 42.059 -0.001 0.000 0.908 435 L HN 0.305 nan 8.230 nan 0.000 0.437 436 N N 0.212 118.915 118.700 0.005 0.000 2.317 436 N HA -0.011 4.729 4.740 -0.001 0.000 0.245 436 N C -0.175 175.335 175.510 -0.001 0.000 1.294 436 N CA -0.028 53.025 53.050 0.004 0.000 0.924 436 N CB 0.208 38.700 38.487 0.008 0.000 1.186 436 N HN -0.059 nan 8.380 nan 0.000 0.495 437 D N -0.300 120.098 120.400 -0.003 0.000 2.845 437 D HA -0.004 4.636 4.640 -0.001 0.000 0.235 437 D C -0.080 176.218 176.300 -0.004 0.000 1.158 437 D CA 0.206 54.202 54.000 -0.006 0.000 0.990 437 D CB -0.598 40.196 40.800 -0.009 0.000 1.094 437 D HN 0.189 nan 8.370 nan 0.000 0.486 438 S N 0.490 116.189 115.700 -0.002 0.000 2.531 438 S HA 0.130 4.599 4.470 -0.001 0.000 0.279 438 S C 1.079 175.678 174.600 -0.001 0.000 1.305 438 S CA 0.063 58.263 58.200 -0.001 0.000 1.058 438 S CB 0.795 63.996 63.200 0.001 0.000 0.899 438 S HN 0.235 nan 8.310 nan 0.000 0.493 439 K N 1.488 121.887 120.400 -0.001 0.000 2.574 439 K HA 0.092 4.411 4.320 -0.001 0.000 0.215 439 K C 0.484 177.084 176.600 0.000 0.000 1.485 439 K CA 0.375 56.661 56.287 -0.001 0.000 1.006 439 K CB 0.781 33.280 32.500 -0.003 0.000 1.254 439 K HN 0.706 nan 8.250 nan 0.000 0.580 440 T N -1.069 113.486 114.554 0.002 0.000 3.380 440 T HA 0.284 4.634 4.350 -0.001 0.000 0.289 440 T C -0.107 174.596 174.700 0.005 0.000 1.012 440 T CA -0.579 61.523 62.100 0.003 0.000 0.944 440 T CB 0.136 69.006 68.868 0.004 0.000 1.172 440 T HN -0.066 nan 8.240 nan 0.000 0.502 441 R N 1.286 121.789 120.500 0.005 0.000 2.543 441 R HA 0.367 4.707 4.340 -0.001 0.000 0.277 441 R C 0.713 177.018 176.300 0.008 0.000 1.074 441 R CA -0.039 56.065 56.100 0.006 0.000 1.076 441 R CB 0.520 30.822 30.300 0.004 0.000 0.993 441 R HN 0.255 nan 8.270 nan 0.000 0.459 442 K N 1.186 121.593 120.400 0.012 0.000 2.412 442 K HA 0.119 4.438 4.320 -0.001 0.000 0.201 442 K C -0.189 176.423 176.600 0.020 0.000 1.275 442 K CA 0.242 56.538 56.287 0.016 0.000 0.910 442 K CB 0.796 33.308 32.500 0.020 0.000 1.346 442 K HN 0.479 nan 8.250 nan 0.000 0.490 443 T N 3.090 117.659 114.554 0.025 0.000 2.733 443 T HA 0.224 4.573 4.350 -0.001 0.000 0.294 443 T C 0.083 174.780 174.700 -0.006 0.000 0.956 443 T CA -0.323 61.794 62.100 0.030 0.000 0.987 443 T CB 1.325 70.237 68.868 0.073 0.000 0.920 443 T HN 0.286 nan 8.240 nan 0.000 0.470 444 T N -1.095 113.443 114.554 -0.027 0.000 2.807 444 T HA 0.450 4.799 4.350 -0.001 0.000 0.277 444 T C 1.740 176.384 174.700 -0.093 0.000 1.006 444 T CA -0.214 61.855 62.100 -0.051 0.000 1.006 444 T CB 1.180 70.028 68.868 -0.033 0.000 1.274 444 T HN 0.339 nan 8.240 nan 0.000 0.569 445 S N -0.272 115.367 115.700 -0.102 0.000 2.419 445 S HA -0.113 4.356 4.470 -0.001 0.000 0.233 445 S C 1.517 176.055 174.600 -0.104 0.000 1.016 445 S CA 0.776 58.895 58.200 -0.136 0.000 0.974 445 S CB -0.672 62.446 63.200 -0.137 0.000 0.786 445 S HN 0.676 nan 8.310 nan 0.000 0.492 446 E N 1.318 121.477 120.200 -0.068 0.000 2.152 446 E HA -0.039 4.311 4.350 -0.001 0.000 0.192 446 E C 2.130 178.708 176.600 -0.036 0.000 0.983 446 E CA 1.325 57.697 56.400 -0.046 0.000 0.818 446 E CB -0.782 28.900 29.700 -0.029 0.000 0.758 446 E HN 0.655 nan 8.360 nan 0.000 0.467 447 T N 1.146 115.678 114.554 -0.037 0.000 2.708 447 T HA -0.108 4.242 4.350 -0.001 0.000 0.266 447 T C 2.174 176.862 174.700 -0.020 0.000 1.037 447 T CA 1.328 63.425 62.100 -0.005 0.000 1.146 447 T CB -0.268 68.609 68.868 0.016 0.000 0.865 447 T HN -0.020 nan 8.240 nan 0.000 0.435 448 V N 1.396 121.227 119.914 -0.137 0.000 2.343 448 V HA -0.169 3.951 4.120 -0.001 0.000 0.247 448 V C 2.610 178.671 176.094 -0.055 0.000 1.051 448 V CA 1.775 63.958 62.300 -0.195 0.000 1.036 448 V CB -0.641 31.015 31.823 -0.278 0.000 0.654 448 V HN 0.347 nan 8.190 nan 0.000 0.451 449 R N 0.288 120.751 120.500 -0.061 0.000 2.103 449 R HA -0.211 4.129 4.340 -0.001 0.000 0.242 449 R C 2.288 178.581 176.300 -0.013 0.000 1.142 449 R CA 1.844 57.918 56.100 -0.043 0.000 0.960 449 R CB -0.494 29.778 30.300 -0.047 0.000 0.858 449 R HN 0.498 nan 8.270 nan 0.000 0.439 450 A N -0.045 122.776 122.820 0.001 0.000 1.902 450 A HA -0.100 4.219 4.320 -0.001 0.000 0.217 450 A C 2.255 179.862 177.584 0.039 0.000 1.181 450 A CA 1.578 53.626 52.037 0.018 0.000 0.623 450 A CB -0.463 18.551 19.000 0.022 0.000 0.818 450 A HN 0.241 nan 8.150 nan 0.000 0.443 451 V N 0.160 120.117 119.914 0.071 0.000 2.358 451 V HA -0.227 3.893 4.120 -0.001 0.000 0.246 451 V C 2.532 178.677 176.094 0.084 0.000 1.047 451 V CA 1.839 64.203 62.300 0.107 0.000 1.035 451 V CB -0.693 31.269 31.823 0.232 0.000 0.658 451 V HN 0.571 nan 8.190 nan 0.000 0.452 452 L N -0.286 120.973 121.223 0.059 0.000 2.131 452 L HA -0.164 4.176 4.340 -0.001 0.000 0.210 452 L C 2.251 179.132 176.870 0.018 0.000 1.092 452 L CA 1.397 56.253 54.840 0.027 0.000 0.759 452 L CB -0.690 41.342 42.059 -0.045 0.000 0.903 452 L HN 0.338 nan 8.230 nan 0.000 0.435 453 D N 0.185 120.593 120.400 0.012 0.000 2.149 453 D HA -0.094 4.545 4.640 -0.001 0.000 0.201 453 D C 2.137 178.448 176.300 0.018 0.000 0.972 453 D CA 1.479 55.484 54.000 0.009 0.000 0.835 453 D CB -0.005 40.797 40.800 0.003 0.000 0.966 453 D HN 0.304 nan 8.370 nan 0.000 0.476 454 S N -0.663 115.053 115.700 0.027 0.000 2.803 454 S HA 0.430 4.900 4.470 -0.001 0.000 0.228 454 S C 1.409 176.029 174.600 0.033 0.000 0.953 454 S CA 0.632 58.849 58.200 0.028 0.000 0.983 454 S CB -0.645 62.572 63.200 0.030 0.000 0.784 454 S HN 0.210 nan 8.310 nan 0.000 0.498 455 L N -1.848 119.397 121.223 0.037 0.000 2.713 455 L HA 0.854 5.193 4.340 -0.001 0.000 0.223 455 L C 1.503 178.396 176.870 0.038 0.000 1.040 455 L CA 0.872 55.739 54.840 0.044 0.000 0.894 455 L CB -1.281 40.819 42.059 0.069 0.000 1.361 455 L HN 0.568 nan 8.230 nan 0.000 0.490 456 S N 0.000 115.721 115.700 0.034 0.000 2.498 456 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 456 S CA 0.000 58.217 58.200 0.028 0.000 1.107 456 S CB 0.000 63.214 63.200 0.023 0.000 0.593 456 S HN 0.000 nan 8.310 nan 0.000 0.517