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 1ign_1_B DATA FIRST_RESID 360 DATA SEQUENCE KASFTDEEDE FILDVVRKNP TRRTTHTLYD EISHYVPNHT GNSIRHRFRV DATA SEQUENCE YLSKRLEYVY EVDKFGKLVR DDDGNLIKTK VLPPSIKRKF SADEDYTLAI DATA SEQUENCE AVKKQFYRDL FQIDPDTGRS LIXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXRTQSRRG PIAREFFKHF AEEHAAHTEN AWRDRFRKFL LAYGIDDYIS DATA SEQUENCE YYEAEXXXXX XXEPMKNLTX XXXXXXXPTP GNYNS 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 360 K HA 0.000 nan 4.320 nan 0.000 0.191 360 K C 0.000 176.545 176.600 -0.091 0.000 0.988 360 K CA 0.000 56.253 56.287 -0.056 0.000 0.838 360 K CB 0.000 32.492 32.500 -0.014 0.000 1.064 361 A N 1.806 124.517 122.820 -0.182 0.000 2.354 361 A HA 0.585 4.906 4.320 0.000 0.000 0.269 361 A C 0.040 177.518 177.584 -0.176 0.000 1.109 361 A CA -0.195 51.697 52.037 -0.242 0.000 0.800 361 A CB 0.645 19.360 19.000 -0.476 0.000 1.045 361 A HN 0.511 nan 8.150 nan 0.000 0.489 362 S N 0.619 116.268 115.700 -0.085 0.000 2.584 362 S HA 0.485 4.955 4.470 0.000 0.000 0.273 362 S C -0.530 174.090 174.600 0.035 0.000 1.311 362 S CA -0.073 58.129 58.200 0.004 0.000 1.034 362 S CB 0.219 63.434 63.200 0.025 0.000 0.939 362 S HN 0.422 nan 8.310 nan 0.000 0.513 363 F N 2.428 122.464 119.950 0.143 0.000 2.445 363 F HA 0.235 4.762 4.527 0.000 0.000 0.359 363 F C 1.620 177.448 175.800 0.046 0.000 1.101 363 F CA -0.473 57.576 58.000 0.081 0.000 1.177 363 F CB 0.470 39.439 39.000 -0.052 0.000 1.110 363 F HN 0.521 nan 8.300 nan 0.000 0.522 364 T N -1.247 113.440 114.554 0.221 0.000 2.849 364 T HA 0.110 4.460 4.350 0.000 0.000 0.284 364 T C 0.903 175.686 174.700 0.137 0.000 1.004 364 T CA -0.615 61.569 62.100 0.138 0.000 1.021 364 T CB 1.113 70.044 68.868 0.105 0.000 1.013 364 T HN 0.628 nan 8.240 nan 0.000 0.527 365 D N -0.014 120.442 120.400 0.093 0.000 2.178 365 D HA -0.095 4.546 4.640 0.000 0.000 0.201 365 D C 1.783 178.144 176.300 0.101 0.000 0.980 365 D CA 1.112 55.161 54.000 0.082 0.000 0.842 365 D CB -0.017 40.818 40.800 0.057 0.000 0.948 365 D HN 0.702 nan 8.370 nan 0.000 0.472 366 E N 0.310 120.573 120.200 0.104 0.000 2.106 366 E HA -0.125 4.225 4.350 0.000 0.000 0.192 366 E C 1.975 178.676 176.600 0.168 0.000 0.984 366 E CA 0.937 57.407 56.400 0.116 0.000 0.806 366 E CB -0.088 29.662 29.700 0.083 0.000 0.750 366 E HN 0.462 nan 8.360 nan 0.000 0.458 367 E N 0.419 120.729 120.200 0.182 0.000 2.072 367 E HA -0.162 4.188 4.350 0.000 0.000 0.191 367 E C 1.477 178.238 176.600 0.268 0.000 0.985 367 E CA 1.070 57.620 56.400 0.250 0.000 0.801 367 E CB -0.022 29.849 29.700 0.286 0.000 0.750 367 E HN 0.212 nan 8.360 nan 0.000 0.452 368 D N 0.765 121.278 120.400 0.189 0.000 2.123 368 D HA -0.154 4.486 4.640 0.000 0.000 0.196 368 D C 1.869 178.238 176.300 0.115 0.000 0.992 368 D CA 0.931 54.996 54.000 0.109 0.000 0.833 368 D CB -0.072 40.764 40.800 0.060 0.000 0.954 368 D HN 0.086 nan 8.370 nan 0.000 0.455 369 E N -0.222 120.055 120.200 0.128 0.000 2.106 369 E HA -0.122 4.229 4.350 0.000 0.000 0.192 369 E C 1.996 178.662 176.600 0.111 0.000 0.984 369 E CA 0.182 56.645 56.400 0.105 0.000 0.806 369 E CB -0.405 29.361 29.700 0.109 0.000 0.750 369 E HN 0.323 nan 8.360 nan 0.000 0.458 370 F N 1.440 121.412 119.950 0.037 0.000 2.102 370 F HA -0.142 4.385 4.527 0.000 0.000 0.298 370 F C 2.175 177.977 175.800 0.004 0.000 1.105 370 F CA 1.130 59.140 58.000 0.017 0.000 1.239 370 F CB -0.268 38.753 39.000 0.035 0.000 0.991 370 F HN -0.108 nan 8.300 nan 0.000 0.474 371 I N -0.044 120.574 120.570 0.080 0.000 2.163 371 I HA -0.350 3.820 4.170 0.000 0.000 0.243 371 I C 2.435 178.483 176.117 -0.114 0.000 1.085 371 I CA 1.412 62.712 61.300 0.000 0.000 1.347 371 I CB -0.652 37.432 38.000 0.140 0.000 1.044 371 I HN 0.182 nan 8.210 nan 0.000 0.408 372 L N 0.311 121.517 121.223 -0.029 0.000 1.989 372 L HA -0.290 4.051 4.340 0.000 0.000 0.211 372 L C 2.289 179.060 176.870 -0.164 0.000 1.071 372 L CA 1.949 56.761 54.840 -0.046 0.000 0.749 372 L CB -0.655 41.401 42.059 -0.004 0.000 0.890 372 L HN 0.294 nan 8.230 nan 0.000 0.431 373 D N -0.623 119.677 120.400 -0.167 0.000 2.149 373 D HA -0.168 4.472 4.640 0.000 0.000 0.198 373 D C 2.066 178.228 176.300 -0.231 0.000 0.990 373 D CA 0.984 54.893 54.000 -0.153 0.000 0.839 373 D CB 0.196 40.919 40.800 -0.129 0.000 0.948 373 D HN 0.032 nan 8.370 nan 0.000 0.460 374 V N -0.334 119.336 119.914 -0.407 0.000 2.358 374 V HA -0.179 3.941 4.120 0.000 0.000 0.246 374 V C 2.494 178.395 176.094 -0.321 0.000 1.047 374 V CA 1.166 63.215 62.300 -0.418 0.000 1.035 374 V CB -0.219 31.276 31.823 -0.547 0.000 0.658 374 V HN 0.174 nan 8.190 nan 0.000 0.452 375 V N -0.086 119.614 119.914 -0.358 0.000 2.427 375 V HA -0.213 3.907 4.120 0.000 0.000 0.248 375 V C 2.555 178.496 176.094 -0.256 0.000 1.051 375 V CA 1.805 63.866 62.300 -0.399 0.000 1.048 375 V CB -0.816 30.611 31.823 -0.660 0.000 0.666 375 V HN 0.469 nan 8.190 nan 0.000 0.456 376 R N 0.292 120.662 120.500 -0.215 0.000 2.096 376 R HA -0.129 4.211 4.340 0.000 0.000 0.235 376 R C 2.195 178.517 176.300 0.037 0.000 1.127 376 R CA 1.256 57.243 56.100 -0.188 0.000 0.968 376 R CB -0.254 29.830 30.300 -0.359 0.000 0.861 376 R HN 0.474 nan 8.270 nan 0.000 0.440 377 K N -0.116 120.333 120.400 0.081 0.000 2.459 377 K HA 0.061 4.381 4.320 0.000 0.000 0.193 377 K C 0.372 176.961 176.600 -0.019 0.000 1.030 377 K CA 0.428 56.774 56.287 0.098 0.000 1.026 377 K CB 0.347 32.846 32.500 -0.002 0.000 0.809 377 K HN 0.139 nan 8.250 nan 0.000 0.504 378 N N 0.796 119.444 118.700 -0.087 0.000 2.646 378 N HA 0.073 4.813 4.740 0.000 0.000 0.303 378 N C -2.321 173.112 175.510 -0.128 0.000 1.921 378 N CA -0.736 52.245 53.050 -0.114 0.000 0.872 378 N CB 1.263 39.647 38.487 -0.172 0.000 1.327 378 N HN 0.004 nan 8.380 nan 0.000 0.492 379 P HA -0.194 nan 4.420 nan 0.000 0.216 379 P C 1.380 178.638 177.300 -0.071 0.000 1.150 379 P CA 1.619 64.670 63.100 -0.082 0.000 0.843 379 P CB -0.120 31.552 31.700 -0.046 0.000 0.787 380 T N -2.849 111.668 114.554 -0.062 0.000 3.051 380 T HA -0.024 4.326 4.350 0.000 0.000 0.269 380 T C 1.635 176.295 174.700 -0.066 0.000 1.127 380 T CA 0.612 62.679 62.100 -0.055 0.000 1.107 380 T CB -0.601 68.239 68.868 -0.047 0.000 0.898 380 T HN 0.215 nan 8.240 nan 0.000 0.517 381 R N 0.690 121.130 120.500 -0.100 0.000 2.507 381 R HA 0.279 4.619 4.340 0.000 0.000 0.298 381 R C 2.333 178.541 176.300 -0.152 0.000 0.999 381 R CA -0.225 55.798 56.100 -0.127 0.000 1.082 381 R CB 0.103 30.302 30.300 -0.168 0.000 1.246 381 R HN 0.560 nan 8.270 nan 0.000 0.553 382 R N 0.588 121.024 120.500 -0.107 0.000 2.127 382 R HA -0.090 4.250 4.340 0.000 0.000 0.238 382 R C 1.096 177.456 176.300 0.101 0.000 1.134 382 R CA 1.994 58.062 56.100 -0.054 0.000 0.975 382 R CB -0.616 29.684 30.300 -0.001 0.000 0.865 382 R HN 0.002 nan 8.270 nan 0.000 0.447 383 T N -1.490 113.098 114.554 0.056 0.000 3.176 383 T HA 0.109 4.460 4.350 0.000 0.000 0.263 383 T C 0.673 175.380 174.700 0.013 0.000 1.021 383 T CA -0.076 62.057 62.100 0.055 0.000 0.905 383 T CB 0.149 69.034 68.868 0.030 0.000 1.057 383 T HN 0.397 nan 8.240 nan 0.000 0.558 384 T N -1.039 113.527 114.554 0.020 0.000 2.770 384 T HA 0.293 4.643 4.350 0.000 0.000 0.281 384 T C 0.667 175.357 174.700 -0.016 0.000 0.981 384 T CA -0.562 61.543 62.100 0.009 0.000 0.955 384 T CB 0.800 69.642 68.868 -0.043 0.000 1.060 384 T HN 0.266 nan 8.240 nan 0.000 0.531 385 H N -0.683 118.400 119.070 0.022 0.000 2.695 385 H HA 0.104 4.661 4.556 0.000 0.000 0.267 385 H C 2.544 177.640 175.328 -0.386 0.000 0.973 385 H CA 1.368 57.392 56.048 -0.040 0.000 1.223 385 H CB -0.010 29.753 29.762 0.001 0.000 1.442 385 H HN 0.870 nan 8.280 nan 0.000 0.478 386 T N 0.394 114.755 114.554 -0.322 0.000 2.833 386 T HA -0.142 4.208 4.350 0.000 0.000 0.269 386 T C 2.069 176.607 174.700 -0.271 0.000 1.054 386 T CA 0.938 62.809 62.100 -0.382 0.000 1.135 386 T CB -0.518 68.249 68.868 -0.168 0.000 0.869 386 T HN 0.042 nan 8.240 nan 0.000 0.466 387 L N 0.235 121.260 121.223 -0.330 0.000 2.046 387 L HA 0.042 4.383 4.340 0.000 0.000 0.208 387 L C 2.235 178.795 176.870 -0.516 0.000 1.077 387 L CA 1.563 56.111 54.840 -0.487 0.000 0.747 387 L CB -0.844 40.767 42.059 -0.745 0.000 0.896 387 L HN 0.257 nan 8.230 nan 0.000 0.432 388 Y N -0.816 119.424 120.300 -0.099 0.000 2.314 388 Y HA -0.157 4.393 4.550 0.000 0.000 0.293 388 Y C 2.419 178.345 175.900 0.042 0.000 1.129 388 Y CA 1.300 59.389 58.100 -0.018 0.000 1.201 388 Y CB -0.750 37.703 38.460 -0.011 0.000 0.999 388 Y HN 0.333 nan 8.280 nan 0.000 0.541 389 D N 0.185 120.618 120.400 0.054 0.000 2.144 389 D HA -0.150 4.490 4.640 0.000 0.000 0.200 389 D C 1.710 178.074 176.300 0.105 0.000 0.978 389 D CA 1.384 55.433 54.000 0.082 0.000 0.833 389 D CB 0.043 40.822 40.800 -0.034 0.000 0.961 389 D HN 0.386 nan 8.370 nan 0.000 0.470 390 E N -0.294 119.931 120.200 0.041 0.000 2.106 390 E HA -0.110 4.240 4.350 0.000 0.000 0.192 390 E C 2.290 179.035 176.600 0.241 0.000 0.984 390 E CA 0.602 57.056 56.400 0.090 0.000 0.806 390 E CB -0.017 29.696 29.700 0.022 0.000 0.750 390 E HN 0.434 nan 8.360 nan 0.000 0.458 391 I N 1.393 122.101 120.570 0.230 0.000 2.361 391 I HA -0.258 3.912 4.170 0.000 0.000 0.251 391 I C 2.510 178.909 176.117 0.470 0.000 1.133 391 I CA 1.146 62.696 61.300 0.416 0.000 1.413 391 I CB -0.412 37.761 38.000 0.288 0.000 1.073 391 I HN 0.121 nan 8.210 nan 0.000 0.424 392 S N -0.385 115.512 115.700 0.328 0.000 2.500 392 S HA -0.284 4.186 4.470 0.000 0.000 0.239 392 S C 1.862 176.575 174.600 0.188 0.000 0.989 392 S CA 1.331 59.694 58.200 0.271 0.000 0.951 392 S CB -0.778 62.564 63.200 0.237 0.000 0.759 392 S HN 0.609 nan 8.310 nan 0.000 0.523 393 H N 0.305 119.407 119.070 0.053 0.000 2.423 393 H HA -0.015 4.541 4.556 0.000 0.000 0.297 393 H C 1.227 176.393 175.328 -0.270 0.000 1.075 393 H CA 1.850 57.798 56.048 -0.167 0.000 1.342 393 H CB -0.257 29.293 29.762 -0.354 0.000 1.395 393 H HN 0.577 nan 8.280 nan 0.000 0.530 394 Y N -0.654 119.699 120.300 0.088 0.000 2.476 394 Y HA 0.119 4.669 4.550 0.000 0.000 0.283 394 Y C 1.034 176.844 175.900 -0.150 0.000 1.109 394 Y CA 0.574 58.628 58.100 -0.076 0.000 1.246 394 Y CB 0.778 39.202 38.460 -0.060 0.000 1.068 394 Y HN 0.175 nan 8.280 nan 0.000 0.552 395 V N -1.606 118.394 119.914 0.144 0.000 2.326 395 V HA 0.352 4.472 4.120 0.000 0.000 0.254 395 V C -2.132 174.058 176.094 0.160 0.000 1.022 395 V CA -1.817 60.572 62.300 0.149 0.000 1.074 395 V CB 0.771 32.760 31.823 0.276 0.000 1.305 395 V HN -0.060 nan 8.190 nan 0.000 0.506 396 P HA -0.107 nan 4.420 nan 0.000 0.226 396 P C 0.769 178.043 177.300 -0.043 0.000 1.146 396 P CA 1.145 64.243 63.100 -0.004 0.000 0.773 396 P CB 0.219 31.877 31.700 -0.070 0.000 0.772 397 N N -1.211 117.420 118.700 -0.114 0.000 2.512 397 N HA -0.066 4.674 4.740 0.000 0.000 0.183 397 N C 0.815 176.018 175.510 -0.511 0.000 1.073 397 N CA 0.793 53.643 53.050 -0.334 0.000 0.911 397 N CB -0.327 37.873 38.487 -0.478 0.000 0.964 397 N HN 0.446 nan 8.380 nan 0.000 0.447 398 H N -1.987 117.060 119.070 -0.038 0.000 2.812 398 H HA 0.432 4.989 4.556 0.000 0.000 0.355 398 H C 0.116 175.504 175.328 0.100 0.000 1.207 398 H CA -0.588 55.460 56.048 0.000 0.000 1.217 398 H CB 1.315 31.091 29.762 0.023 0.000 1.874 398 H HN -0.018 nan 8.280 nan 0.000 0.581 399 T N -2.758 111.974 114.554 0.297 0.000 2.938 399 T HA 0.345 4.695 4.350 0.000 0.000 0.285 399 T C 1.446 176.329 174.700 0.304 0.000 1.028 399 T CA -0.310 61.941 62.100 0.252 0.000 1.005 399 T CB 1.363 70.352 68.868 0.202 0.000 1.157 399 T HN 0.603 nan 8.240 nan 0.000 0.550 400 G N 0.822 109.797 108.800 0.292 0.000 2.440 400 G HA2 -0.235 3.725 3.960 0.000 0.000 0.218 400 G HA3 -0.235 3.725 3.960 0.000 0.000 0.218 400 G C 1.416 176.504 174.900 0.315 0.000 1.154 400 G CA 0.535 45.821 45.100 0.310 0.000 0.767 400 G HN 0.728 nan 8.290 nan 0.000 0.552 401 N N 1.093 119.977 118.700 0.306 0.000 2.025 401 N HA -0.156 4.584 4.740 0.000 0.000 0.194 401 N C 2.773 178.437 175.510 0.257 0.000 1.044 401 N CA 1.997 55.210 53.050 0.272 0.000 0.851 401 N CB -0.594 38.028 38.487 0.225 0.000 1.036 401 N HN 0.457 nan 8.380 nan 0.000 0.422 402 S N 1.087 116.968 115.700 0.302 0.000 2.368 402 S HA -0.033 4.437 4.470 0.000 0.000 0.225 402 S C 2.220 177.075 174.600 0.426 0.000 1.030 402 S CA 0.710 59.154 58.200 0.406 0.000 0.999 402 S CB -0.737 62.758 63.200 0.492 0.000 0.844 402 S HN 0.262 nan 8.310 nan 0.000 0.459 403 I N 1.832 122.647 120.570 0.407 0.000 2.226 403 I HA -0.170 4.000 4.170 0.000 0.000 0.245 403 I C 3.045 179.150 176.117 -0.021 0.000 1.100 403 I CA 1.618 63.066 61.300 0.248 0.000 1.374 403 I CB -0.373 37.848 38.000 0.369 0.000 1.057 403 I HN 0.294 nan 8.210 nan 0.000 0.413 404 R N 0.226 120.666 120.500 -0.101 0.000 2.081 404 R HA -0.248 4.092 4.340 0.000 0.000 0.235 404 R C 2.500 178.618 176.300 -0.304 0.000 1.131 404 R CA 1.871 57.625 56.100 -0.576 0.000 0.960 404 R CB -0.336 29.745 30.300 -0.365 0.000 0.856 404 R HN 0.389 nan 8.270 nan 0.000 0.436 405 H N -0.066 118.921 119.070 -0.138 0.000 2.389 405 H HA -0.061 4.496 4.556 0.000 0.000 0.299 405 H C 2.088 177.342 175.328 -0.123 0.000 1.081 405 H CA 1.908 57.900 56.048 -0.094 0.000 1.345 405 H CB 0.053 29.822 29.762 0.013 0.000 1.393 405 H HN 0.031 nan 8.280 nan 0.000 0.520 406 R N -0.087 120.342 120.500 -0.119 0.000 2.083 406 R HA -0.140 4.200 4.340 0.000 0.000 0.237 406 R C 2.095 178.245 176.300 -0.250 0.000 1.137 406 R CA 1.891 57.821 56.100 -0.284 0.000 0.951 406 R CB -1.334 28.353 30.300 -1.023 0.000 0.851 406 R HN 0.423 nan 8.270 nan 0.000 0.434 407 F N 1.111 120.844 119.950 -0.361 0.000 2.075 407 F HA -0.117 4.410 4.527 0.000 0.000 0.297 407 F C 2.016 177.640 175.800 -0.292 0.000 1.113 407 F CA 1.792 59.618 58.000 -0.291 0.000 1.218 407 F CB -0.299 38.527 39.000 -0.291 0.000 0.984 407 F HN -0.043 nan 8.300 nan 0.000 0.472 408 R N -0.067 120.137 120.500 -0.494 0.000 2.080 408 R HA -0.150 4.191 4.340 0.000 0.000 0.236 408 R C 2.096 178.045 176.300 -0.585 0.000 1.137 408 R CA 1.980 57.754 56.100 -0.544 0.000 0.943 408 R CB -1.067 29.015 30.300 -0.364 0.000 0.846 408 R HN 0.295 nan 8.270 nan 0.000 0.431 409 V N -0.556 118.960 119.914 -0.664 0.000 2.649 409 V HA -0.141 3.980 4.120 0.000 0.000 0.248 409 V C 1.309 176.945 176.094 -0.764 0.000 1.054 409 V CA 1.484 63.325 62.300 -0.765 0.000 1.073 409 V CB -0.344 30.853 31.823 -1.042 0.000 0.699 409 V HN 0.247 nan 8.190 nan 0.000 0.463 410 Y N -1.160 118.933 120.300 -0.345 0.000 2.594 410 Y HA 0.303 4.853 4.550 0.000 0.000 0.283 410 Y C 1.966 177.700 175.900 -0.276 0.000 1.140 410 Y CA 0.165 58.111 58.100 -0.257 0.000 1.261 410 Y CB -0.104 38.237 38.460 -0.198 0.000 1.358 410 Y HN -0.001 nan 8.280 nan 0.000 0.513 411 L N -0.151 120.956 121.223 -0.194 0.000 2.179 411 L HA -0.073 4.267 4.340 0.000 0.000 0.208 411 L C 2.319 178.946 176.870 -0.404 0.000 1.096 411 L CA 1.249 55.957 54.840 -0.219 0.000 0.779 411 L CB -0.776 41.245 42.059 -0.063 0.000 0.922 411 L HN 0.220 nan 8.230 nan 0.000 0.443 412 S N 0.216 115.429 115.700 -0.812 0.000 2.419 412 S HA -0.189 4.281 4.470 0.000 0.000 0.235 412 S C 1.810 176.211 174.600 -0.333 0.000 1.019 412 S CA 0.923 58.674 58.200 -0.749 0.000 0.982 412 S CB -0.368 62.321 63.200 -0.852 0.000 0.789 412 S HN 0.448 nan 8.310 nan 0.000 0.490 413 K N 1.513 121.753 120.400 -0.267 0.000 2.148 413 K HA -0.068 4.252 4.320 0.000 0.000 0.204 413 K C 1.823 178.359 176.600 -0.106 0.000 1.050 413 K CA 1.364 57.556 56.287 -0.158 0.000 0.942 413 K CB -0.166 32.259 32.500 -0.126 0.000 0.724 413 K HN 0.665 nan 8.250 nan 0.000 0.446 414 R N 0.523 120.962 120.500 -0.102 0.000 2.586 414 R HA 0.231 4.571 4.340 0.000 0.000 0.336 414 R C 1.505 177.766 176.300 -0.065 0.000 1.060 414 R CA -0.160 55.904 56.100 -0.059 0.000 1.079 414 R CB -0.181 30.099 30.300 -0.033 0.000 1.317 414 R HN -0.011 nan 8.270 nan 0.000 0.568 415 L N 1.310 122.482 121.223 -0.086 0.000 1.989 415 L HA -0.212 4.128 4.340 0.000 0.000 0.211 415 L C 0.748 177.517 176.870 -0.169 0.000 1.071 415 L CA 2.417 57.196 54.840 -0.101 0.000 0.749 415 L CB -0.159 41.871 42.059 -0.048 0.000 0.890 415 L HN 0.564 nan 8.230 nan 0.000 0.431 416 E N -2.127 118.030 120.200 -0.072 0.000 5.150 416 E HA -0.345 4.005 4.350 0.000 0.000 0.167 416 E C -0.379 176.274 176.600 0.089 0.000 1.196 416 E CA 1.828 58.243 56.400 0.026 0.000 2.189 416 E CB -0.974 28.799 29.700 0.122 0.000 1.820 416 E HN 0.684 nan 8.360 nan 0.000 0.420 417 Y N -2.345 117.898 120.300 -0.095 0.000 2.677 417 Y HA 0.609 5.159 4.550 0.000 0.000 0.334 417 Y C -0.891 174.877 175.900 -0.219 0.000 1.196 417 Y CA -0.824 57.191 58.100 -0.142 0.000 1.059 417 Y CB 1.008 39.369 38.460 -0.165 0.000 1.315 417 Y HN -0.004 nan 8.280 nan 0.000 0.455 418 V N -1.558 118.253 119.914 -0.171 0.000 3.158 418 V HA 0.690 4.810 4.120 0.000 0.000 0.311 418 V C -1.706 174.271 176.094 -0.195 0.000 1.181 418 V CA -1.413 60.716 62.300 -0.285 0.000 1.054 418 V CB 1.980 33.722 31.823 -0.135 0.000 1.085 418 V HN 0.826 nan 8.190 nan 0.000 0.446 419 Y N 1.142 121.486 120.300 0.072 0.000 2.323 419 Y HA 0.553 5.103 4.550 0.000 0.000 0.331 419 Y C 0.804 176.721 175.900 0.028 0.000 1.092 419 Y CA -0.614 57.529 58.100 0.071 0.000 1.150 419 Y CB 1.065 39.552 38.460 0.045 0.000 1.200 419 Y HN 0.877 nan 8.280 nan 0.000 0.472 420 E N 1.831 122.135 120.200 0.174 0.000 2.366 420 E HA 0.501 4.851 4.350 0.000 0.000 0.266 420 E C -0.809 175.838 176.600 0.078 0.000 1.051 420 E CA -0.836 55.619 56.400 0.092 0.000 0.884 420 E CB 1.289 31.027 29.700 0.062 0.000 1.006 420 E HN 0.394 nan 8.360 nan 0.000 0.417 421 V N -0.542 119.401 119.914 0.048 0.000 2.960 421 V HA 0.464 4.584 4.120 0.000 0.000 0.315 421 V C -0.614 175.499 176.094 0.033 0.000 1.087 421 V CA -0.964 61.360 62.300 0.040 0.000 0.982 421 V CB 1.648 33.486 31.823 0.026 0.000 1.039 421 V HN 0.909 nan 8.190 nan 0.000 0.437 422 D N 1.584 122.016 120.400 0.053 0.000 2.506 422 D HA 0.271 4.911 4.640 0.000 0.000 0.272 422 D C 1.006 177.301 176.300 -0.008 0.000 1.214 422 D CA -0.300 53.731 54.000 0.051 0.000 1.067 422 D CB 0.724 41.613 40.800 0.147 0.000 1.117 422 D HN 0.757 nan 8.370 nan 0.000 0.578 423 K N -0.736 119.590 120.400 -0.123 0.000 2.280 423 K HA -0.084 4.236 4.320 0.000 0.000 0.202 423 K C 0.888 177.286 176.600 -0.335 0.000 1.047 423 K CA 0.970 57.084 56.287 -0.289 0.000 0.942 423 K CB -0.532 31.697 32.500 -0.452 0.000 0.739 423 K HN 0.310 nan 8.250 nan 0.000 0.457 424 F N 1.091 121.032 119.950 -0.014 0.000 2.732 424 F HA 0.301 4.828 4.527 0.000 0.000 0.303 424 F C 1.471 177.261 175.800 -0.017 0.000 1.110 424 F CA 0.270 58.262 58.000 -0.014 0.000 1.355 424 F CB 0.409 39.401 39.000 -0.013 0.000 1.081 424 F HN 0.303 nan 8.300 nan 0.000 0.565 425 G N 0.491 109.352 108.800 0.102 0.000 2.168 425 G HA2 -0.306 3.654 3.960 0.000 0.000 0.263 425 G HA3 -0.306 3.654 3.960 0.000 0.000 0.263 425 G C 0.446 175.380 174.900 0.057 0.000 0.977 425 G CA -0.047 45.086 45.100 0.056 0.000 0.659 425 G HN 0.356 nan 8.290 nan 0.000 0.533 426 K N -0.143 120.311 120.400 0.089 0.000 2.098 426 K HA 0.606 4.927 4.320 0.000 0.000 0.261 426 K C 0.772 177.397 176.600 0.041 0.000 0.987 426 K CA -0.873 55.444 56.287 0.051 0.000 0.916 426 K CB 1.459 33.985 32.500 0.045 0.000 1.039 426 K HN 0.156 nan 8.250 nan 0.000 0.455 427 L N 1.947 123.179 121.223 0.014 0.000 2.453 427 L HA 0.042 4.382 4.340 0.000 0.000 0.272 427 L C 0.046 176.925 176.870 0.016 0.000 1.182 427 L CA -0.420 54.427 54.840 0.013 0.000 0.858 427 L CB 0.459 42.503 42.059 -0.026 0.000 1.120 427 L HN 0.259 nan 8.230 nan 0.000 0.474 428 V N 4.924 124.857 119.914 0.033 0.000 2.488 428 V HA 0.268 4.388 4.120 0.000 0.000 0.277 428 V C 0.329 176.431 176.094 0.013 0.000 1.046 428 V CA -0.218 62.100 62.300 0.031 0.000 0.986 428 V CB 1.076 32.925 31.823 0.044 0.000 0.989 428 V HN 0.692 nan 8.190 nan 0.000 0.475 429 R N 2.817 123.317 120.500 -0.000 0.000 2.740 429 R HA 0.477 4.817 4.340 0.000 0.000 0.282 429 R C -0.578 175.718 176.300 -0.006 0.000 0.969 429 R CA -0.821 55.270 56.100 -0.014 0.000 0.918 429 R CB 1.740 32.022 30.300 -0.031 0.000 1.175 429 R HN 0.868 nan 8.270 nan 0.000 0.464 430 D N 0.241 120.637 120.400 -0.006 0.000 2.430 430 D HA 0.016 4.656 4.640 0.000 0.000 0.285 430 D C 0.109 176.404 176.300 -0.009 0.000 1.210 430 D CA -0.249 53.749 54.000 -0.004 0.000 1.080 430 D CB 0.124 40.923 40.800 -0.001 0.000 1.134 430 D HN 0.388 nan 8.370 nan 0.000 0.562 431 D N -1.242 119.153 120.400 -0.008 0.000 2.178 431 D HA -0.091 4.549 4.640 0.000 0.000 0.201 431 D C 0.646 176.939 176.300 -0.012 0.000 0.980 431 D CA 1.167 55.162 54.000 -0.009 0.000 0.842 431 D CB 0.055 40.851 40.800 -0.007 0.000 0.948 431 D HN 0.341 nan 8.370 nan 0.000 0.472 432 D N -1.163 119.229 120.400 -0.013 0.000 2.340 432 D HA 0.145 4.786 4.640 0.000 0.000 0.217 432 D C 1.299 177.586 176.300 -0.021 0.000 1.081 432 D CA 0.410 54.401 54.000 -0.015 0.000 0.842 432 D CB 0.984 41.776 40.800 -0.013 0.000 0.934 432 D HN 0.255 nan 8.370 nan 0.000 0.511 433 G N 1.674 110.460 108.800 -0.023 0.000 2.143 433 G HA2 -0.243 3.718 3.960 0.000 0.000 0.249 433 G HA3 -0.243 3.718 3.960 0.000 0.000 0.249 433 G C 0.129 175.003 174.900 -0.044 0.000 0.981 433 G CA -0.462 44.618 45.100 -0.033 0.000 0.665 433 G HN 0.182 nan 8.290 nan 0.000 0.528 434 N N 0.342 119.021 118.700 -0.035 0.000 2.520 434 N HA 0.415 5.155 4.740 0.000 0.000 0.273 434 N C 0.989 176.472 175.510 -0.044 0.000 1.155 434 N CA -0.056 52.970 53.050 -0.041 0.000 0.967 434 N CB 1.002 39.478 38.487 -0.018 0.000 1.092 434 N HN 0.353 nan 8.380 nan 0.000 0.457 435 L N 1.643 122.813 121.223 -0.089 0.000 2.464 435 L HA 0.304 4.644 4.340 0.000 0.000 0.264 435 L C 0.661 177.580 176.870 0.081 0.000 1.199 435 L CA -0.263 54.525 54.840 -0.086 0.000 0.818 435 L CB 0.473 42.274 42.059 -0.429 0.000 1.102 435 L HN 0.320 nan 8.230 nan 0.000 0.473 436 I N 2.169 122.831 120.570 0.154 0.000 2.330 436 I HA 0.192 4.363 4.170 0.000 0.000 0.289 436 I C -0.118 176.134 176.117 0.227 0.000 1.001 436 I CA -0.583 60.807 61.300 0.150 0.000 1.193 436 I CB 0.886 38.934 38.000 0.080 0.000 1.345 436 I HN 0.493 nan 8.210 nan 0.000 0.461 437 K N 4.496 124.983 120.400 0.145 0.000 2.298 437 K HA 0.461 4.781 4.320 0.000 0.000 0.280 437 K C -0.141 176.469 176.600 0.017 0.000 1.032 437 K CA -0.209 56.097 56.287 0.031 0.000 0.958 437 K CB 1.518 33.860 32.500 -0.263 0.000 0.978 437 K HN 0.504 nan 8.250 nan 0.000 0.472 438 T N 1.008 115.594 114.554 0.053 0.000 2.889 438 T HA 0.209 4.560 4.350 0.000 0.000 0.315 438 T C -0.151 174.581 174.700 0.053 0.000 1.291 438 T CA -0.767 61.356 62.100 0.039 0.000 1.028 438 T CB 1.265 70.152 68.868 0.032 0.000 1.235 438 T HN 0.580 nan 8.240 nan 0.000 0.491 439 K N 1.657 122.078 120.400 0.035 0.000 2.404 439 K HA 0.256 4.576 4.320 0.000 0.000 0.194 439 K C 0.145 176.751 176.600 0.009 0.000 1.023 439 K CA 0.099 56.403 56.287 0.028 0.000 1.094 439 K CB 0.522 33.036 32.500 0.022 0.000 0.841 439 K HN 0.363 nan 8.250 nan 0.000 0.523 440 V N 3.436 123.354 119.914 0.008 0.000 2.370 440 V HA 0.098 4.219 4.120 0.000 0.000 0.257 440 V C 0.218 176.310 176.094 -0.004 0.000 1.064 440 V CA -0.215 62.085 62.300 -0.000 0.000 0.975 440 V CB 0.051 31.874 31.823 0.000 0.000 1.067 440 V HN 0.186 nan 8.190 nan 0.000 0.485 441 L N 8.733 129.950 121.223 -0.010 0.000 2.410 441 L HA 0.300 4.640 4.340 0.000 0.000 0.273 441 L C -1.237 175.622 176.870 -0.019 0.000 1.144 441 L CA -1.167 53.664 54.840 -0.014 0.000 0.863 441 L CB 0.646 42.698 42.059 -0.013 0.000 1.140 441 L HN 0.473 nan 8.230 nan 0.000 0.463 442 P HA 0.305 nan 4.420 nan 0.000 0.277 442 P C -2.625 174.653 177.300 -0.037 0.000 1.271 442 P CA -1.311 61.772 63.100 -0.028 0.000 0.795 442 P CB -0.277 31.409 31.700 -0.024 0.000 1.101 443 P HA 0.037 nan 4.420 nan 0.000 0.272 443 P C 0.350 177.618 177.300 -0.054 0.000 1.223 443 P CA -0.041 63.023 63.100 -0.059 0.000 0.784 443 P CB 0.496 32.148 31.700 -0.079 0.000 0.923 444 S N 1.397 117.065 115.700 -0.053 0.000 2.393 444 S HA 0.242 4.712 4.470 0.000 0.000 0.255 444 S C 1.568 176.139 174.600 -0.049 0.000 1.210 444 S CA -0.488 57.685 58.200 -0.044 0.000 1.013 444 S CB -0.446 62.736 63.200 -0.031 0.000 1.055 444 S HN 0.398 nan 8.310 nan 0.000 0.483 445 I N 0.420 120.967 120.570 -0.038 0.000 2.703 445 I HA 0.151 4.321 4.170 0.000 0.000 0.259 445 I C 0.663 176.755 176.117 -0.042 0.000 1.151 445 I CA 0.777 62.056 61.300 -0.034 0.000 1.470 445 I CB -0.168 37.822 38.000 -0.016 0.000 1.112 445 I HN 0.359 nan 8.210 nan 0.000 0.437 446 K N 1.217 121.592 120.400 -0.042 0.000 2.328 446 K HA 0.592 4.913 4.320 0.000 0.000 0.246 446 K C -0.578 175.969 176.600 -0.088 0.000 0.955 446 K CA -0.747 55.509 56.287 -0.053 0.000 0.817 446 K CB 2.896 35.387 32.500 -0.016 0.000 1.208 446 K HN -0.080 nan 8.250 nan 0.000 0.432 447 R N 1.759 122.174 120.500 -0.142 0.000 2.670 447 R HA 0.290 4.630 4.340 0.000 0.000 0.289 447 R C -0.786 175.420 176.300 -0.157 0.000 0.965 447 R CA -0.642 55.336 56.100 -0.203 0.000 0.899 447 R CB 1.355 31.408 30.300 -0.412 0.000 1.173 447 R HN 0.474 nan 8.270 nan 0.000 0.456 448 K N 2.109 122.442 120.400 -0.111 0.000 2.107 448 K HA 0.222 4.542 4.320 0.000 0.000 0.251 448 K C -0.832 175.711 176.600 -0.096 0.000 1.012 448 K CA -0.183 56.071 56.287 -0.055 0.000 0.920 448 K CB 0.602 33.101 32.500 -0.001 0.000 1.033 448 K HN 0.311 nan 8.250 nan 0.000 0.478 449 F N 0.983 120.905 119.950 -0.046 0.000 2.415 449 F HA 0.133 4.661 4.527 0.000 0.000 0.348 449 F C 0.799 176.605 175.800 0.010 0.000 1.119 449 F CA -0.348 57.604 58.000 -0.079 0.000 1.069 449 F CB 1.340 40.156 39.000 -0.307 0.000 1.124 449 F HN 0.442 nan 8.300 nan 0.000 0.472 450 S N 1.931 117.779 115.700 0.248 0.000 2.693 450 S HA 0.630 5.100 4.470 0.000 0.000 0.276 450 S C 1.014 175.792 174.600 0.297 0.000 1.192 450 S CA -0.354 57.984 58.200 0.230 0.000 0.994 450 S CB 1.581 64.904 63.200 0.206 0.000 1.012 450 S HN 0.737 nan 8.310 nan 0.000 0.550 451 A N 0.720 123.743 122.820 0.338 0.000 1.933 451 A HA -0.072 4.248 4.320 0.000 0.000 0.218 451 A C 1.643 179.544 177.584 0.528 0.000 1.175 451 A CA 1.691 54.035 52.037 0.513 0.000 0.628 451 A CB -1.139 18.203 19.000 0.570 0.000 0.814 451 A HN 0.844 nan 8.150 nan 0.000 0.444 452 D N -0.068 120.601 120.400 0.449 0.000 2.149 452 D HA -0.132 4.508 4.640 0.000 0.000 0.198 452 D C 1.926 178.414 176.300 0.313 0.000 0.990 452 D CA 1.497 55.717 54.000 0.366 0.000 0.839 452 D CB -0.328 40.657 40.800 0.307 0.000 0.948 452 D HN 0.672 nan 8.370 nan 0.000 0.460 453 E N 0.280 120.702 120.200 0.371 0.000 2.047 453 E HA -0.132 4.218 4.350 0.000 0.000 0.191 453 E C 1.509 178.384 176.600 0.459 0.000 0.987 453 E CA 0.844 57.553 56.400 0.516 0.000 0.799 453 E CB 0.049 30.151 29.700 0.670 0.000 0.752 453 E HN 0.216 nan 8.360 nan 0.000 0.449 454 D N 0.044 120.625 120.400 0.302 0.000 2.117 454 D HA -0.160 4.480 4.640 0.000 0.000 0.197 454 D C 1.713 178.063 176.300 0.084 0.000 0.987 454 D CA 0.862 54.891 54.000 0.049 0.000 0.829 454 D CB -0.284 40.329 40.800 -0.312 0.000 0.961 454 D HN 0.147 nan 8.370 nan 0.000 0.460 455 Y N 1.778 122.122 120.300 0.072 0.000 2.145 455 Y HA -0.214 4.337 4.550 0.000 0.000 0.286 455 Y C 2.368 178.237 175.900 -0.051 0.000 1.145 455 Y CA 1.644 59.714 58.100 -0.050 0.000 1.148 455 Y CB -0.675 37.361 38.460 -0.707 0.000 0.981 455 Y HN -0.110 nan 8.280 nan 0.000 0.507 456 T N 1.112 115.628 114.554 -0.064 0.000 2.737 456 T HA -0.231 4.119 4.350 0.000 0.000 0.269 456 T C 1.836 176.516 174.700 -0.033 0.000 1.040 456 T CA 1.680 63.702 62.100 -0.130 0.000 1.142 456 T CB -0.675 68.103 68.868 -0.152 0.000 0.861 456 T HN 0.306 nan 8.240 nan 0.000 0.456 457 L N 1.017 122.242 121.223 0.003 0.000 2.072 457 L HA 0.181 4.521 4.340 0.000 0.000 0.205 457 L C 2.571 179.371 176.870 -0.117 0.000 1.079 457 L CA 1.705 56.427 54.840 -0.196 0.000 0.752 457 L CB -0.980 40.975 42.059 -0.173 0.000 0.906 457 L HN 0.201 nan 8.230 nan 0.000 0.436 458 A N -0.073 122.708 122.820 -0.065 0.000 1.858 458 A HA -0.175 4.145 4.320 0.000 0.000 0.216 458 A C 2.180 179.701 177.584 -0.105 0.000 1.190 458 A CA 1.966 53.992 52.037 -0.018 0.000 0.617 458 A CB -0.798 18.276 19.000 0.123 0.000 0.827 458 A HN 0.396 nan 8.150 nan 0.000 0.443 459 I N 0.042 120.454 120.570 -0.265 0.000 2.127 459 I HA -0.275 3.895 4.170 0.000 0.000 0.241 459 I C 3.008 179.043 176.117 -0.136 0.000 1.075 459 I CA 1.621 62.762 61.300 -0.265 0.000 1.334 459 I CB -1.601 36.124 38.000 -0.458 0.000 1.040 459 I HN 0.383 nan 8.210 nan 0.000 0.405 460 A N 0.417 123.193 122.820 -0.073 0.000 1.940 460 A HA -0.168 4.152 4.320 0.000 0.000 0.219 460 A C 2.501 180.074 177.584 -0.019 0.000 1.176 460 A CA 1.993 54.063 52.037 0.055 0.000 0.631 460 A CB -0.953 18.229 19.000 0.303 0.000 0.814 460 A HN 0.286 nan 8.150 nan 0.000 0.446 461 V N -0.091 119.712 119.914 -0.186 0.000 2.453 461 V HA -0.207 3.913 4.120 0.000 0.000 0.247 461 V C 2.474 178.209 176.094 -0.599 0.000 1.048 461 V CA 2.205 64.150 62.300 -0.591 0.000 1.049 461 V CB -0.579 30.901 31.823 -0.572 0.000 0.672 461 V HN 0.668 nan 8.190 nan 0.000 0.457 462 K N 0.376 120.625 120.400 -0.251 0.000 2.057 462 K HA -0.162 4.158 4.320 0.000 0.000 0.206 462 K C 2.220 178.825 176.600 0.009 0.000 1.050 462 K CA 1.275 57.526 56.287 -0.060 0.000 0.935 462 K CB -0.069 32.450 32.500 0.031 0.000 0.715 462 K HN 0.374 nan 8.250 nan 0.000 0.439 463 K N 0.332 120.712 120.400 -0.033 0.000 2.147 463 K HA -0.222 4.098 4.320 0.000 0.000 0.205 463 K C 2.247 178.882 176.600 0.058 0.000 1.049 463 K CA 1.486 57.786 56.287 0.022 0.000 0.936 463 K CB -0.054 32.441 32.500 -0.009 0.000 0.722 463 K HN 0.138 nan 8.250 nan 0.000 0.446 464 Q N 0.542 120.301 119.800 -0.069 0.000 2.016 464 Q HA -0.128 4.212 4.340 0.000 0.000 0.200 464 Q C 1.800 177.818 176.000 0.030 0.000 0.978 464 Q CA 1.619 57.361 55.803 -0.102 0.000 0.833 464 Q CB -0.177 28.336 28.738 -0.375 0.000 0.895 464 Q HN 0.131 nan 8.270 nan 0.000 0.427 465 F N -0.473 119.430 119.950 -0.079 0.000 2.102 465 F HA -0.158 4.369 4.527 0.000 0.000 0.298 465 F C 2.241 177.980 175.800 -0.102 0.000 1.105 465 F CA 0.961 58.905 58.000 -0.094 0.000 1.239 465 F CB -1.484 37.477 39.000 -0.065 0.000 0.991 465 F HN 0.218 nan 8.300 nan 0.000 0.474 466 Y N 0.893 121.244 120.300 0.084 0.000 2.114 466 Y HA -0.273 4.278 4.550 0.000 0.000 0.282 466 Y C 2.707 178.605 175.900 -0.003 0.000 1.165 466 Y CA 1.923 60.045 58.100 0.038 0.000 1.148 466 Y CB -0.344 38.215 38.460 0.165 0.000 0.972 466 Y HN -0.092 nan 8.280 nan 0.000 0.504 467 R N 0.036 120.650 120.500 0.191 0.000 2.073 467 R HA -0.172 4.169 4.340 0.000 0.000 0.234 467 R C 1.786 178.069 176.300 -0.029 0.000 1.134 467 R CA 1.724 57.883 56.100 0.099 0.000 0.952 467 R CB -0.386 29.979 30.300 0.108 0.000 0.850 467 R HN 0.455 nan 8.270 nan 0.000 0.433 468 D N 0.478 120.850 120.400 -0.046 0.000 2.178 468 D HA -0.135 4.505 4.640 0.000 0.000 0.202 468 D C 1.980 178.169 176.300 -0.187 0.000 0.974 468 D CA 0.954 54.904 54.000 -0.082 0.000 0.841 468 D CB -0.084 40.688 40.800 -0.047 0.000 0.953 468 D HN 0.236 nan 8.370 nan 0.000 0.478 469 L N -0.716 120.290 121.223 -0.362 0.000 2.049 469 L HA -0.050 4.291 4.340 0.000 0.000 0.203 469 L C 1.835 178.359 176.870 -0.577 0.000 1.074 469 L CA 0.887 55.353 54.840 -0.624 0.000 0.749 469 L CB -0.153 41.216 42.059 -1.150 0.000 0.907 469 L HN -0.046 nan 8.230 nan 0.000 0.439 470 F N -1.423 118.367 119.950 -0.267 0.000 2.731 470 F HA 0.148 4.675 4.527 0.000 0.000 0.298 470 F C 1.013 176.710 175.800 -0.172 0.000 1.106 470 F CA -0.603 57.224 58.000 -0.288 0.000 1.329 470 F CB -0.253 38.404 39.000 -0.572 0.000 1.100 470 F HN -0.001 nan 8.300 nan 0.000 0.592 471 Q N 0.608 120.404 119.800 -0.007 0.000 2.461 471 Q HA -0.212 4.128 4.340 0.000 0.000 0.273 471 Q C -0.421 175.621 176.000 0.069 0.000 1.163 471 Q CA 0.789 56.608 55.803 0.026 0.000 0.929 471 Q CB -2.012 26.736 28.738 0.017 0.000 1.334 471 Q HN 0.440 nan 8.270 nan 0.000 0.499 472 I N -0.288 120.350 120.570 0.115 0.000 2.785 472 I HA 0.282 4.453 4.170 0.000 0.000 0.302 472 I C 0.319 176.624 176.117 0.313 0.000 1.069 472 I CA -1.133 60.278 61.300 0.185 0.000 1.045 472 I CB 1.829 39.943 38.000 0.190 0.000 1.236 472 I HN -0.178 nan 8.210 nan 0.000 0.429 473 D N 5.232 125.771 120.400 0.233 0.000 2.343 473 D HA 0.201 4.841 4.640 0.000 0.000 0.255 473 D C -1.899 174.502 176.300 0.168 0.000 1.187 473 D CA -1.832 52.276 54.000 0.181 0.000 0.875 473 D CB 1.593 42.448 40.800 0.093 0.000 1.136 473 D HN 0.113 nan 8.370 nan 0.000 0.469 474 P HA -0.092 nan 4.420 nan 0.000 0.215 474 P C 0.568 177.781 177.300 -0.145 0.000 1.153 474 P CA 0.839 63.774 63.100 -0.275 0.000 0.853 474 P CB 0.311 31.839 31.700 -0.287 0.000 0.788 475 D N -1.503 118.861 120.400 -0.059 0.000 2.097 475 D HA -0.102 4.539 4.640 0.000 0.000 0.197 475 D C 1.939 178.230 176.300 -0.014 0.000 0.984 475 D CA 2.224 56.203 54.000 -0.035 0.000 0.826 475 D CB -0.687 40.102 40.800 -0.017 0.000 0.973 475 D HN 0.289 nan 8.370 nan 0.000 0.460 476 T N -4.787 109.772 114.554 0.008 0.000 2.987 476 T HA 0.403 4.754 4.350 0.000 0.000 0.248 476 T C 1.609 176.329 174.700 0.034 0.000 0.997 476 T CA 0.957 63.068 62.100 0.017 0.000 1.013 476 T CB 1.239 70.117 68.868 0.018 0.000 1.077 476 T HN 0.211 nan 8.240 nan 0.000 0.483 477 G N 1.680 110.517 108.800 0.061 0.000 2.211 477 G HA2 -0.192 3.768 3.960 0.000 0.000 0.201 477 G HA3 -0.192 3.768 3.960 0.000 0.000 0.201 477 G C 0.161 175.104 174.900 0.072 0.000 0.997 477 G CA 0.039 45.187 45.100 0.080 0.000 0.652 477 G HN 0.754 nan 8.290 nan 0.000 0.500 478 R N 1.282 121.816 120.500 0.058 0.000 2.758 478 R HA 0.345 4.685 4.340 0.000 0.000 0.263 478 R C 0.488 176.823 176.300 0.058 0.000 1.010 478 R CA 0.908 57.037 56.100 0.047 0.000 1.114 478 R CB 0.261 30.583 30.300 0.037 0.000 0.985 478 R HN 0.334 nan 8.270 nan 0.000 0.439 479 S N 3.117 118.843 115.700 0.044 0.000 2.525 479 S HA 0.235 4.705 4.470 0.000 0.000 0.278 479 S C 0.781 175.404 174.600 0.039 0.000 1.234 479 S CA -0.786 57.440 58.200 0.044 0.000 1.058 479 S CB 0.701 63.920 63.200 0.032 0.000 0.983 479 S HN 0.600 nan 8.310 nan 0.000 0.495 480 L N 5.203 126.451 121.223 0.042 0.000 2.783 480 L HA 0.313 4.653 4.340 0.000 0.000 0.236 480 L C -0.162 176.722 176.870 0.022 0.000 1.225 480 L CA -0.283 54.577 54.840 0.033 0.000 1.026 480 L CB -0.465 41.618 42.059 0.041 0.000 1.314 480 L HN 0.491 nan 8.230 nan 0.000 0.489 514 T N -0.028 114.651 114.554 0.208 0.000 2.792 514 T HA 0.572 4.922 4.350 0.000 0.000 0.303 514 T C -1.760 173.035 174.700 0.158 0.000 1.310 514 T CA -0.696 61.506 62.100 0.171 0.000 1.007 514 T CB 1.758 70.704 68.868 0.130 0.000 1.335 514 T HN 0.691 nan 8.240 nan 0.000 0.504 515 Q N -0.641 119.240 119.800 0.135 0.000 2.707 515 Q HA 0.746 5.086 4.340 0.000 0.000 0.307 515 Q C -1.663 174.375 176.000 0.064 0.000 0.934 515 Q CA -0.972 54.884 55.803 0.088 0.000 0.753 515 Q CB 1.438 30.236 28.738 0.100 0.000 1.478 515 Q HN 0.502 nan 8.270 nan 0.000 0.458 516 S N 0.073 115.780 115.700 0.012 0.000 2.607 516 S HA 0.231 4.701 4.470 0.000 0.000 0.196 516 S C -1.132 173.441 174.600 -0.045 0.000 0.911 516 S CA -0.564 57.637 58.200 0.001 0.000 1.133 516 S CB 0.208 63.407 63.200 -0.001 0.000 1.612 516 S HN 0.587 nan 8.310 nan 0.000 0.437 517 R N -0.073 120.379 120.500 -0.080 0.000 2.725 517 R HA 0.576 4.916 4.340 0.000 0.000 0.277 517 R C 0.165 176.398 176.300 -0.112 0.000 0.987 517 R CA -0.932 55.070 56.100 -0.164 0.000 0.901 517 R CB 1.132 31.233 30.300 -0.332 0.000 1.207 517 R HN -0.003 nan 8.270 nan 0.000 0.463 518 R N 0.805 121.273 120.500 -0.054 0.000 2.153 518 R HA 0.175 4.515 4.340 0.000 0.000 0.218 518 R C 0.669 177.125 176.300 0.260 0.000 1.072 518 R CA 1.142 57.298 56.100 0.093 0.000 0.990 518 R CB 0.336 30.667 30.300 0.051 0.000 0.889 518 R HN 0.891 nan 8.270 nan 0.000 0.452 519 G N 0.495 109.303 108.800 0.013 0.000 2.564 519 G HA2 0.002 3.962 3.960 0.000 0.000 0.139 519 G HA3 0.002 3.962 3.960 0.000 0.000 0.139 519 G C -2.688 172.176 174.900 -0.060 0.000 1.147 519 G CA -0.852 44.324 45.100 0.127 0.000 1.031 519 G HN -0.021 nan 8.290 nan 0.000 0.482 520 P HA 0.505 nan 4.420 nan 0.000 0.274 520 P C -0.569 176.794 177.300 0.104 0.000 1.256 520 P CA -0.208 62.943 63.100 0.085 0.000 0.795 520 P CB 1.026 32.752 31.700 0.043 0.000 1.038 521 I N 0.394 120.986 120.570 0.037 0.000 2.365 521 I HA 0.223 4.393 4.170 0.000 0.000 0.291 521 I C 1.160 177.211 176.117 -0.110 0.000 1.004 521 I CA -0.904 60.291 61.300 -0.175 0.000 1.311 521 I CB 0.656 38.453 38.000 -0.338 0.000 1.401 521 I HN 0.499 nan 8.210 nan 0.000 0.491 522 A N 7.519 130.244 122.820 -0.159 0.000 2.577 522 A HA -0.017 4.303 4.320 0.000 0.000 0.233 522 A C 0.863 178.466 177.584 0.032 0.000 1.076 522 A CA -0.061 51.953 52.037 -0.039 0.000 0.767 522 A CB 0.059 19.045 19.000 -0.024 0.000 1.017 522 A HN 0.828 nan 8.150 nan 0.000 0.511 523 R N 0.757 121.285 120.500 0.047 0.000 2.484 523 R HA 0.074 4.414 4.340 0.000 0.000 0.293 523 R C -0.144 176.225 176.300 0.114 0.000 1.023 523 R CA 0.942 57.087 56.100 0.075 0.000 1.037 523 R CB -0.274 30.059 30.300 0.054 0.000 0.951 523 R HN 0.882 nan 8.270 nan 0.000 0.418 524 E N 2.621 122.916 120.200 0.157 0.000 2.883 524 E HA -0.320 4.030 4.350 0.000 0.000 0.271 524 E C 0.243 176.987 176.600 0.239 0.000 1.049 524 E CA 0.771 57.304 56.400 0.221 0.000 0.817 524 E CB -1.332 28.544 29.700 0.295 0.000 1.407 524 E HN 0.751 nan 8.360 nan 0.000 0.434 525 F N 0.189 120.114 119.950 -0.041 0.000 2.091 525 F HA -0.213 4.314 4.527 0.000 0.000 0.299 525 F C 1.662 177.336 175.800 -0.211 0.000 1.103 525 F CA 2.020 59.882 58.000 -0.230 0.000 1.228 525 F CB -0.162 38.506 39.000 -0.554 0.000 0.984 525 F HN 0.060 nan 8.300 nan 0.000 0.477 526 F N 0.570 120.532 119.950 0.021 0.000 2.456 526 F HA 0.031 4.558 4.527 0.000 0.000 0.298 526 F C 2.389 178.202 175.800 0.022 0.000 1.104 526 F CA 1.091 59.075 58.000 -0.028 0.000 1.435 526 F CB -0.860 38.218 39.000 0.131 0.000 1.078 526 F HN -0.065 nan 8.300 nan 0.000 0.546 527 K N -0.143 120.355 120.400 0.163 0.000 2.025 527 K HA -0.183 4.137 4.320 0.000 0.000 0.207 527 K C 1.817 178.337 176.600 -0.133 0.000 1.049 527 K CA 1.811 58.109 56.287 0.019 0.000 0.933 527 K CB -0.230 32.230 32.500 -0.066 0.000 0.714 527 K HN 0.264 nan 8.250 nan 0.000 0.438 528 H N -1.129 117.908 119.070 -0.055 0.000 2.395 528 H HA -0.054 4.502 4.556 0.000 0.000 0.299 528 H C 1.646 176.858 175.328 -0.193 0.000 1.070 528 H CA 1.706 57.680 56.048 -0.123 0.000 1.356 528 H CB -0.153 29.523 29.762 -0.144 0.000 1.401 528 H HN 0.181 nan 8.280 nan 0.000 0.524 529 F N 1.188 120.943 119.950 -0.324 0.000 2.095 529 F HA -0.215 4.312 4.527 0.000 0.000 0.298 529 F C 2.467 178.113 175.800 -0.257 0.000 1.104 529 F CA 1.229 58.976 58.000 -0.422 0.000 1.232 529 F CB -0.389 38.129 39.000 -0.803 0.000 0.987 529 F HN 0.155 nan 8.300 nan 0.000 0.475 530 A N -0.514 122.358 122.820 0.087 0.000 2.019 530 A HA -0.175 4.145 4.320 0.000 0.000 0.219 530 A C 2.086 179.728 177.584 0.098 0.000 1.164 530 A CA 1.780 53.981 52.037 0.274 0.000 0.644 530 A CB -0.739 18.509 19.000 0.413 0.000 0.805 530 A HN 0.543 nan 8.150 nan 0.000 0.449 531 E N -0.325 119.850 120.200 -0.042 0.000 2.046 531 E HA -0.139 4.211 4.350 0.000 0.000 0.190 531 E C 1.882 178.382 176.600 -0.166 0.000 0.982 531 E CA 1.181 57.524 56.400 -0.094 0.000 0.800 531 E CB -0.100 29.518 29.700 -0.136 0.000 0.756 531 E HN 0.674 nan 8.360 nan 0.000 0.449 532 E N -0.180 119.835 120.200 -0.307 0.000 2.347 532 E HA -0.075 4.275 4.350 0.000 0.000 0.196 532 E C 0.077 176.194 176.600 -0.804 0.000 1.008 532 E CA 0.638 56.705 56.400 -0.556 0.000 0.852 532 E CB 0.178 29.457 29.700 -0.702 0.000 0.783 532 E HN 0.377 nan 8.360 nan 0.000 0.505 533 H N -0.883 118.015 119.070 -0.286 0.000 2.429 533 H HA 0.325 4.881 4.556 0.000 0.000 0.231 533 H C -0.213 175.231 175.328 0.193 0.000 1.416 533 H CA -0.230 55.737 56.048 -0.135 0.000 1.443 533 H CB 0.823 30.337 29.762 -0.413 0.000 1.591 533 H HN 0.012 nan 8.280 nan 0.000 0.507 534 A N 1.100 124.029 122.820 0.182 0.000 2.265 534 A HA 0.247 4.567 4.320 0.000 0.000 0.213 534 A C 2.105 179.763 177.584 0.123 0.000 1.255 534 A CA 0.727 52.872 52.037 0.179 0.000 0.862 534 A CB -0.321 18.710 19.000 0.053 0.000 0.852 534 A HN 0.601 nan 8.150 nan 0.000 0.484 535 A N -0.656 122.258 122.820 0.156 0.000 2.067 535 A HA 0.062 4.382 4.320 0.000 0.000 0.219 535 A C 0.995 178.304 177.584 -0.459 0.000 1.158 535 A CA 0.743 52.702 52.037 -0.130 0.000 0.661 535 A CB -0.214 18.723 19.000 -0.105 0.000 0.801 535 A HN 0.632 nan 8.150 nan 0.000 0.452 536 H N -1.433 117.608 119.070 -0.048 0.000 2.865 536 H HA 0.361 4.917 4.556 0.000 0.000 0.372 536 H C -0.091 175.227 175.328 -0.017 0.000 1.173 536 H CA 0.092 55.943 56.048 -0.327 0.000 1.147 536 H CB 1.307 30.391 29.762 -1.130 0.000 1.805 536 H HN 0.280 nan 8.280 nan 0.000 0.553 537 T N -2.319 112.283 114.554 0.081 0.000 2.788 537 T HA 0.022 4.373 4.350 0.000 0.000 0.280 537 T C 1.302 176.194 174.700 0.321 0.000 0.984 537 T CA -0.540 61.662 62.100 0.169 0.000 0.972 537 T CB 1.411 70.329 68.868 0.083 0.000 1.039 537 T HN 0.782 nan 8.240 nan 0.000 0.530 538 E N 0.548 120.921 120.200 0.289 0.000 2.085 538 E HA -0.245 4.105 4.350 0.000 0.000 0.194 538 E C 1.744 178.477 176.600 0.222 0.000 0.994 538 E CA 1.400 57.996 56.400 0.327 0.000 0.801 538 E CB -0.165 29.666 29.700 0.218 0.000 0.743 538 E HN 0.598 nan 8.360 nan 0.000 0.453 539 N N 0.553 119.328 118.700 0.125 0.000 2.120 539 N HA -0.140 4.600 4.740 0.000 0.000 0.188 539 N C 1.664 177.193 175.510 0.031 0.000 1.024 539 N CA 1.407 54.488 53.050 0.052 0.000 0.852 539 N CB -0.521 37.992 38.487 0.044 0.000 1.003 539 N HN 0.288 nan 8.380 nan 0.000 0.424 540 A N 0.060 122.909 122.820 0.048 0.000 1.902 540 A HA -0.104 4.216 4.320 0.000 0.000 0.217 540 A C 2.116 179.720 177.584 0.034 0.000 1.181 540 A CA 1.013 53.062 52.037 0.020 0.000 0.623 540 A CB -1.080 17.898 19.000 -0.038 0.000 0.818 540 A HN 0.412 nan 8.150 nan 0.000 0.443 541 W N -0.456 120.928 121.300 0.139 0.000 2.358 541 W HA -0.088 4.572 4.660 0.000 0.000 0.303 541 W C 2.586 178.957 176.519 -0.248 0.000 1.208 541 W CA 1.369 58.756 57.345 0.070 0.000 1.274 541 W CB -0.101 29.499 29.460 0.233 0.000 1.138 541 W HN 0.309 nan 8.180 nan 0.000 0.515 542 R N 0.647 120.940 120.500 -0.345 0.000 2.073 542 R HA -0.188 4.152 4.340 0.000 0.000 0.234 542 R C 1.733 177.877 176.300 -0.259 0.000 1.134 542 R CA 2.301 57.864 56.100 -0.896 0.000 0.952 542 R CB -0.620 29.152 30.300 -0.881 0.000 0.850 542 R HN 0.008 nan 8.270 nan 0.000 0.433 543 D N -0.385 119.944 120.400 -0.119 0.000 2.144 543 D HA -0.146 4.494 4.640 0.000 0.000 0.200 543 D C 1.911 178.214 176.300 0.006 0.000 0.978 543 D CA 0.879 54.864 54.000 -0.026 0.000 0.833 543 D CB 0.026 40.827 40.800 0.002 0.000 0.961 543 D HN 0.033 nan 8.370 nan 0.000 0.470 544 R N -0.618 119.819 120.500 -0.105 0.000 2.152 544 R HA -0.092 4.249 4.340 0.000 0.000 0.232 544 R C 1.869 178.158 176.300 -0.018 0.000 1.117 544 R CA 0.993 56.931 56.100 -0.270 0.000 0.981 544 R CB -0.806 28.953 30.300 -0.902 0.000 0.870 544 R HN 0.297 nan 8.270 nan 0.000 0.451 545 F N 0.357 120.257 119.950 -0.083 0.000 2.094 545 F HA 0.056 4.584 4.527 0.000 0.000 0.291 545 F C 1.892 177.705 175.800 0.021 0.000 1.109 545 F CA 1.273 59.277 58.000 0.006 0.000 1.221 545 F CB -0.254 38.821 39.000 0.124 0.000 1.014 545 F HN -0.118 nan 8.300 nan 0.000 0.473 546 R N 0.374 120.829 120.500 -0.075 0.000 2.091 546 R HA -0.128 4.212 4.340 0.000 0.000 0.238 546 R C 1.918 178.106 176.300 -0.187 0.000 1.136 546 R CA 1.700 57.685 56.100 -0.192 0.000 0.959 546 R CB -0.315 29.977 30.300 -0.013 0.000 0.856 546 R HN 0.237 nan 8.270 nan 0.000 0.437 547 K N -0.971 119.376 120.400 -0.089 0.000 2.334 547 K HA 0.093 4.413 4.320 0.000 0.000 0.195 547 K C 1.524 177.900 176.600 -0.374 0.000 1.045 547 K CA 0.897 57.078 56.287 -0.178 0.000 1.004 547 K CB 0.233 32.672 32.500 -0.101 0.000 0.837 547 K HN 0.125 nan 8.250 nan 0.000 0.510 548 F N 0.365 120.207 119.950 -0.181 0.000 2.539 548 F HA 0.212 4.739 4.527 0.000 0.000 0.277 548 F C 2.171 177.883 175.800 -0.148 0.000 0.925 548 F CA -0.205 57.694 58.000 -0.168 0.000 1.193 548 F CB -0.666 38.187 39.000 -0.245 0.000 1.128 548 F HN -0.237 nan 8.300 nan 0.000 0.740 549 L N 0.279 121.504 121.223 0.003 0.000 2.042 549 L HA -0.234 4.106 4.340 0.000 0.000 0.210 549 L C 2.123 178.948 176.870 -0.075 0.000 1.076 549 L CA 1.562 56.383 54.840 -0.031 0.000 0.749 549 L CB -0.457 41.622 42.059 0.033 0.000 0.893 549 L HN 0.215 nan 8.230 nan 0.000 0.432 550 L N -1.250 119.811 121.223 -0.269 0.000 2.395 550 L HA -0.090 4.250 4.340 0.000 0.000 0.218 550 L C 2.515 179.307 176.870 -0.130 0.000 1.130 550 L CA 0.650 55.337 54.840 -0.255 0.000 0.826 550 L CB -0.471 41.330 42.059 -0.430 0.000 0.941 550 L HN 0.240 nan 8.230 nan 0.000 0.451 551 A N -1.287 121.466 122.820 -0.113 0.000 1.984 551 A HA -0.163 4.157 4.320 0.000 0.000 0.214 551 A C 2.004 179.578 177.584 -0.017 0.000 1.173 551 A CA 0.544 52.523 52.037 -0.096 0.000 0.673 551 A CB -0.336 18.562 19.000 -0.170 0.000 0.830 551 A HN 0.382 nan 8.150 nan 0.000 0.453 552 Y N 0.139 120.398 120.300 -0.068 0.000 2.397 552 Y HA 0.350 4.900 4.550 0.000 0.000 0.292 552 Y C 1.012 176.935 175.900 0.039 0.000 1.115 552 Y CA 0.853 58.952 58.100 -0.002 0.000 1.208 552 Y CB 0.192 38.678 38.460 0.044 0.000 1.046 552 Y HN 0.527 nan 8.280 nan 0.000 0.552 553 G N 0.298 109.229 108.800 0.218 0.000 3.225 553 G HA2 -0.187 3.773 3.960 0.000 0.000 0.686 553 G HA3 -0.187 3.773 3.960 0.000 0.000 0.686 553 G C 0.262 175.340 174.900 0.297 0.000 1.105 553 G CA -0.230 44.978 45.100 0.181 0.000 0.831 553 G HN 0.302 nan 8.290 nan 0.000 0.578 554 I N 0.940 121.651 120.570 0.236 0.000 2.226 554 I HA -0.155 4.015 4.170 0.000 0.000 0.245 554 I C 2.372 178.663 176.117 0.290 0.000 1.100 554 I CA 1.775 63.231 61.300 0.259 0.000 1.374 554 I CB -0.231 37.906 38.000 0.228 0.000 1.057 554 I HN 0.646 nan 8.210 nan 0.000 0.413 555 D N 1.104 121.654 120.400 0.250 0.000 2.097 555 D HA -0.166 4.474 4.640 0.000 0.000 0.197 555 D C 1.586 178.052 176.300 0.276 0.000 0.984 555 D CA 1.644 55.783 54.000 0.232 0.000 0.826 555 D CB -0.513 40.394 40.800 0.178 0.000 0.973 555 D HN 0.402 nan 8.370 nan 0.000 0.460 556 D N 0.313 120.888 120.400 0.292 0.000 2.126 556 D HA -0.229 4.411 4.640 0.000 0.000 0.190 556 D C 1.889 178.525 176.300 0.561 0.000 1.001 556 D CA 1.070 55.279 54.000 0.347 0.000 0.841 556 D CB -0.509 40.430 40.800 0.232 0.000 0.949 556 D HN 0.262 nan 8.370 nan 0.000 0.446 557 Y N 0.658 121.274 120.300 0.527 0.000 2.263 557 Y HA -0.046 4.504 4.550 0.000 0.000 0.292 557 Y C 1.996 178.152 175.900 0.425 0.000 1.130 557 Y CA 0.925 59.265 58.100 0.399 0.000 1.179 557 Y CB -0.102 38.438 38.460 0.132 0.000 0.998 557 Y HN -0.032 nan 8.280 nan 0.000 0.532 558 I N -0.411 120.415 120.570 0.427 0.000 2.163 558 I HA -0.368 3.802 4.170 0.000 0.000 0.243 558 I C 2.556 178.831 176.117 0.264 0.000 1.085 558 I CA 1.816 63.362 61.300 0.409 0.000 1.347 558 I CB -0.530 37.674 38.000 0.340 0.000 1.044 558 I HN 0.334 nan 8.210 nan 0.000 0.408 559 S N 0.313 116.143 115.700 0.216 0.000 2.368 559 S HA -0.265 4.205 4.470 0.000 0.000 0.224 559 S C 2.062 176.703 174.600 0.069 0.000 1.029 559 S CA 1.023 59.306 58.200 0.139 0.000 0.988 559 S CB -1.056 62.233 63.200 0.147 0.000 0.838 559 S HN 0.534 nan 8.310 nan 0.000 0.462 560 Y N 1.892 122.202 120.300 0.017 0.000 2.049 560 Y HA -0.258 4.292 4.550 0.000 0.000 0.277 560 Y C 2.378 178.178 175.900 -0.167 0.000 1.143 560 Y CA 1.737 59.803 58.100 -0.057 0.000 1.115 560 Y CB -1.268 37.166 38.460 -0.044 0.000 0.975 560 Y HN 0.270 nan 8.280 nan 0.000 0.487 561 Y N 1.433 121.263 120.300 -0.782 0.000 2.081 561 Y HA -0.266 4.284 4.550 0.000 0.000 0.280 561 Y C 2.333 177.858 175.900 -0.625 0.000 1.163 561 Y CA 2.493 60.084 58.100 -0.848 0.000 1.135 561 Y CB -0.618 37.408 38.460 -0.723 0.000 0.970 561 Y HN 0.363 nan 8.280 nan 0.000 0.498 562 E N -0.262 119.833 120.200 -0.174 0.000 2.204 562 E HA -0.172 4.178 4.350 0.000 0.000 0.195 562 E C 2.290 178.772 176.600 -0.197 0.000 0.990 562 E CA 0.618 56.933 56.400 -0.142 0.000 0.821 562 E CB -0.257 29.452 29.700 0.015 0.000 0.750 562 E HN 0.611 nan 8.360 nan 0.000 0.477 563 A N 1.580 124.263 122.820 -0.229 0.000 1.902 563 A HA -0.143 4.177 4.320 0.000 0.000 0.217 563 A C 1.276 178.722 177.584 -0.230 0.000 1.181 563 A CA 0.934 52.859 52.037 -0.187 0.000 0.623 563 A CB -0.116 18.792 19.000 -0.154 0.000 0.818 563 A HN 0.076 nan 8.150 nan 0.000 0.443 573 P HA 0.156 nan 4.420 nan 0.000 0.274 573 P C 0.081 177.456 177.300 0.125 0.000 1.237 573 P CA 0.148 63.387 63.100 0.230 0.000 0.793 573 P CB 0.562 32.357 31.700 0.158 0.000 0.977 574 M N 1.115 120.702 119.600 -0.021 0.000 2.250 574 M HA 0.136 4.616 4.480 0.000 0.000 0.325 574 M C 0.614 176.971 176.300 0.094 0.000 1.084 574 M CA 0.968 56.253 55.300 -0.025 0.000 1.161 574 M CB -0.038 32.507 32.600 -0.092 0.000 1.481 574 M HN 0.293 nan 8.290 nan 0.000 0.449 575 K N 0.917 121.427 120.400 0.183 0.000 2.555 575 K HA 0.265 4.585 4.320 0.000 0.000 0.279 575 K C -1.070 175.664 176.600 0.224 0.000 0.986 575 K CA -0.697 55.719 56.287 0.215 0.000 0.880 575 K CB 1.113 33.688 32.500 0.124 0.000 1.474 575 K HN 0.584 nan 8.250 nan 0.000 0.433 576 N N 1.575 120.399 118.700 0.208 0.000 2.676 576 N HA -0.198 4.542 4.740 0.000 0.000 0.290 576 N C -0.931 174.600 175.510 0.035 0.000 1.109 576 N CA 0.627 53.747 53.050 0.116 0.000 0.779 576 N CB -0.475 38.057 38.487 0.076 0.000 0.947 576 N HN 0.481 nan 8.380 nan 0.000 0.566 577 L N 0.636 121.810 121.223 -0.081 0.000 3.360 577 L HA 0.273 4.613 4.340 0.000 0.000 0.303 577 L C 0.899 177.535 176.870 -0.390 0.000 1.218 577 L CA 0.251 54.918 54.840 -0.289 0.000 1.059 577 L CB -0.163 41.609 42.059 -0.478 0.000 1.468 577 L HN 0.340 nan 8.230 nan 0.000 0.614 588 T N 2.898 117.420 114.554 -0.054 0.000 2.867 588 T HA 0.374 4.725 4.350 0.000 0.000 0.297 588 T C -2.098 172.544 174.700 -0.097 0.000 0.989 588 T CA 0.129 62.194 62.100 -0.058 0.000 1.159 588 T CB -0.188 68.654 68.868 -0.043 0.000 0.928 588 T HN 0.246 nan 8.240 nan 0.000 0.538 589 P HA 0.491 nan 4.420 nan 0.000 0.281 589 P C 0.513 177.709 177.300 -0.175 0.000 1.249 589 P CA -0.182 62.842 63.100 -0.126 0.000 0.810 589 P CB 0.817 32.485 31.700 -0.053 0.000 1.008 590 G N 1.023 109.665 108.800 -0.262 0.000 2.248 590 G HA2 -0.198 3.762 3.960 0.000 0.000 0.252 590 G HA3 -0.198 3.762 3.960 0.000 0.000 0.252 590 G C -0.106 174.631 174.900 -0.273 0.000 1.085 590 G CA -0.216 44.541 45.100 -0.571 0.000 0.845 590 G HN 0.723 nan 8.290 nan 0.000 0.494 591 N N -0.495 118.105 118.700 -0.167 0.000 2.710 591 N HA 0.373 5.113 4.740 0.000 0.000 0.244 591 N C -0.882 174.577 175.510 -0.084 0.000 1.321 591 N CA -0.784 52.241 53.050 -0.041 0.000 0.758 591 N CB 0.293 38.735 38.487 -0.075 0.000 1.284 591 N HN 0.164 nan 8.380 nan 0.000 0.530 592 Y N 1.828 122.171 120.300 0.072 0.000 2.751 592 Y HA 0.278 4.828 4.550 0.000 0.000 0.333 592 Y C 0.902 176.865 175.900 0.105 0.000 1.122 592 Y CA -0.894 57.263 58.100 0.095 0.000 1.367 592 Y CB -0.264 38.282 38.460 0.142 0.000 1.242 592 Y HN 0.439 nan 8.280 nan 0.000 0.505 593 N N -0.317 118.466 118.700 0.138 0.000 2.452 593 N HA 0.306 5.046 4.740 0.000 0.000 0.296 593 N C 0.168 175.741 175.510 0.105 0.000 1.304 593 N CA -0.574 52.544 53.050 0.114 0.000 0.956 593 N CB -0.156 38.367 38.487 0.061 0.000 1.106 593 N HN 0.274 nan 8.380 nan 0.000 0.555 594 S N 0.000 115.745 115.700 0.074 0.000 2.498 594 S HA 0.000 4.470 4.470 0.000 0.000 0.327 594 S CA 0.000 58.236 58.200 0.059 0.000 1.107 594 S CB 0.000 63.224 63.200 0.040 0.000 0.593 594 S HN 0.000 nan 8.310 nan 0.000 0.517