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_A 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 0.000 176.564 176.600 -0.060 0.000 0.988 360 K CA 0.000 56.272 56.287 -0.024 0.000 0.838 360 K CB 0.000 32.503 32.500 0.005 0.000 1.064 361 A N 1.312 124.078 122.820 -0.091 0.000 2.475 361 A HA 0.721 5.043 4.320 0.003 0.000 0.301 361 A C -0.847 176.693 177.584 -0.074 0.000 1.059 361 A CA -0.611 51.341 52.037 -0.142 0.000 0.710 361 A CB 1.762 20.565 19.000 -0.328 0.000 1.288 361 A HN 0.447 nan 8.150 nan 0.000 0.408 362 S N 0.367 116.048 115.700 -0.031 0.000 2.584 362 S HA 0.572 5.044 4.470 0.003 0.000 0.273 362 S C -0.620 174.005 174.600 0.043 0.000 1.311 362 S CA 0.027 58.247 58.200 0.034 0.000 1.034 362 S CB 0.097 63.321 63.200 0.041 0.000 0.939 362 S HN 0.399 nan 8.310 nan 0.000 0.513 363 F N 2.215 122.227 119.950 0.104 0.000 2.420 363 F HA 0.258 4.786 4.527 0.002 0.000 0.352 363 F C 1.518 177.340 175.800 0.037 0.000 1.108 363 F CA -0.517 57.502 58.000 0.032 0.000 1.162 363 F CB 0.676 39.608 39.000 -0.114 0.000 1.118 363 F HN 0.491 nan 8.300 nan 0.000 0.510 364 T N -1.280 113.404 114.554 0.217 0.000 2.874 364 T HA 0.128 4.480 4.350 0.003 0.000 0.281 364 T C 0.892 175.677 174.700 0.142 0.000 0.994 364 T CA -0.631 61.553 62.100 0.141 0.000 1.015 364 T CB 1.287 70.221 68.868 0.110 0.000 1.028 364 T HN 0.635 nan 8.240 nan 0.000 0.523 365 D N 0.383 120.841 120.400 0.098 0.000 2.144 365 D HA -0.138 4.503 4.640 0.003 0.000 0.199 365 D C 1.677 178.041 176.300 0.106 0.000 0.984 365 D CA 1.384 55.437 54.000 0.087 0.000 0.834 365 D CB -0.071 40.767 40.800 0.063 0.000 0.955 365 D HN 0.682 nan 8.370 nan 0.000 0.465 366 E N 0.624 120.888 120.200 0.106 0.000 2.051 366 E HA -0.152 4.199 4.350 0.003 0.000 0.192 366 E C 2.134 178.836 176.600 0.170 0.000 0.991 366 E CA 1.188 57.657 56.400 0.114 0.000 0.799 366 E CB -0.293 29.455 29.700 0.080 0.000 0.748 366 E HN 0.504 nan 8.360 nan 0.000 0.449 367 E N 0.477 120.793 120.200 0.193 0.000 2.077 367 E HA -0.185 4.166 4.350 0.003 0.000 0.193 367 E C 1.630 178.406 176.600 0.294 0.000 0.989 367 E CA 1.186 57.753 56.400 0.279 0.000 0.800 367 E CB -0.082 29.805 29.700 0.311 0.000 0.746 367 E HN 0.231 nan 8.360 nan 0.000 0.452 368 D N 0.666 121.193 120.400 0.213 0.000 2.123 368 D HA -0.157 4.485 4.640 0.003 0.000 0.196 368 D C 1.853 178.228 176.300 0.125 0.000 0.992 368 D CA 0.932 55.009 54.000 0.129 0.000 0.833 368 D CB -0.107 40.735 40.800 0.071 0.000 0.954 368 D HN 0.099 nan 8.370 nan 0.000 0.455 369 E N -0.283 120.000 120.200 0.137 0.000 2.204 369 E HA -0.119 4.233 4.350 0.003 0.000 0.194 369 E C 1.939 178.626 176.600 0.144 0.000 0.989 369 E CA 0.150 56.621 56.400 0.119 0.000 0.824 369 E CB -0.314 29.456 29.700 0.117 0.000 0.756 369 E HN 0.323 nan 8.360 nan 0.000 0.477 370 F N 1.312 121.294 119.950 0.055 0.000 2.128 370 F HA -0.082 4.447 4.527 0.003 0.000 0.295 370 F C 2.133 177.946 175.800 0.022 0.000 1.100 370 F CA 0.897 58.918 58.000 0.036 0.000 1.260 370 F CB -0.301 38.730 39.000 0.051 0.000 1.009 370 F HN -0.122 nan 8.300 nan 0.000 0.476 371 I N 0.076 120.645 120.570 -0.002 0.000 2.163 371 I HA -0.362 3.809 4.170 0.003 0.000 0.243 371 I C 2.440 178.462 176.117 -0.158 0.000 1.085 371 I CA 1.506 62.758 61.300 -0.082 0.000 1.347 371 I CB -0.673 37.386 38.000 0.098 0.000 1.044 371 I HN 0.177 nan 8.210 nan 0.000 0.408 372 L N 0.252 121.448 121.223 -0.044 0.000 2.012 372 L HA -0.283 4.058 4.340 0.003 0.000 0.210 372 L C 2.276 179.054 176.870 -0.153 0.000 1.073 372 L CA 1.806 56.620 54.840 -0.045 0.000 0.748 372 L CB -0.650 41.410 42.059 0.002 0.000 0.891 372 L HN 0.303 nan 8.230 nan 0.000 0.431 373 D N -0.449 119.858 120.400 -0.155 0.000 2.117 373 D HA -0.165 4.477 4.640 0.003 0.000 0.197 373 D C 2.111 178.285 176.300 -0.211 0.000 0.987 373 D CA 1.061 54.984 54.000 -0.128 0.000 0.829 373 D CB 0.137 40.883 40.800 -0.090 0.000 0.961 373 D HN 0.014 nan 8.370 nan 0.000 0.460 374 V N -0.233 119.437 119.914 -0.407 0.000 2.407 374 V HA -0.192 3.930 4.120 0.003 0.000 0.248 374 V C 2.519 178.419 176.094 -0.322 0.000 1.055 374 V CA 1.208 63.252 62.300 -0.426 0.000 1.049 374 V CB -0.254 31.209 31.823 -0.600 0.000 0.662 374 V HN 0.174 nan 8.190 nan 0.000 0.455 375 V N -0.230 119.476 119.914 -0.347 0.000 2.453 375 V HA -0.196 3.926 4.120 0.003 0.000 0.247 375 V C 2.534 178.495 176.094 -0.223 0.000 1.048 375 V CA 1.796 63.878 62.300 -0.363 0.000 1.049 375 V CB -0.735 30.742 31.823 -0.577 0.000 0.672 375 V HN 0.475 nan 8.190 nan 0.000 0.457 376 R N 0.180 120.573 120.500 -0.179 0.000 2.092 376 R HA -0.093 4.249 4.340 0.003 0.000 0.231 376 R C 2.092 178.454 176.300 0.103 0.000 1.119 376 R CA 1.091 57.116 56.100 -0.125 0.000 0.970 376 R CB -0.214 29.907 30.300 -0.299 0.000 0.864 376 R HN 0.435 nan 8.270 nan 0.000 0.440 377 K N 0.016 120.472 120.400 0.093 0.000 2.444 377 K HA 0.082 4.403 4.320 0.003 0.000 0.193 377 K C 0.230 176.811 176.600 -0.030 0.000 1.024 377 K CA 0.343 56.671 56.287 0.069 0.000 1.077 377 K CB 0.396 32.879 32.500 -0.029 0.000 0.833 377 K HN 0.146 nan 8.250 nan 0.000 0.517 378 N N 0.590 119.241 118.700 -0.083 0.000 2.628 378 N HA 0.053 4.795 4.740 0.003 0.000 0.299 378 N C -2.346 173.089 175.510 -0.124 0.000 1.834 378 N CA -0.621 52.360 53.050 -0.114 0.000 0.871 378 N CB 1.248 39.629 38.487 -0.176 0.000 1.377 378 N HN -0.001 nan 8.380 nan 0.000 0.493 379 P HA -0.203 nan 4.420 nan 0.000 0.217 379 P C 1.423 178.682 177.300 -0.069 0.000 1.148 379 P CA 1.652 64.707 63.100 -0.075 0.000 0.828 379 P CB -0.113 31.563 31.700 -0.040 0.000 0.783 380 T N -2.985 111.532 114.554 -0.063 0.000 3.007 380 T HA -0.009 4.343 4.350 0.003 0.000 0.270 380 T C 1.749 176.407 174.700 -0.070 0.000 1.107 380 T CA 0.588 62.653 62.100 -0.057 0.000 1.118 380 T CB -0.573 68.266 68.868 -0.050 0.000 0.889 380 T HN 0.200 nan 8.240 nan 0.000 0.506 381 R N 0.725 121.162 120.500 -0.105 0.000 2.362 381 R HA 0.265 4.606 4.340 0.003 0.000 0.227 381 R C 2.536 178.737 176.300 -0.166 0.000 0.905 381 R CA -0.086 55.931 56.100 -0.137 0.000 1.067 381 R CB 0.001 30.190 30.300 -0.185 0.000 1.078 381 R HN 0.567 nan 8.270 nan 0.000 0.516 382 R N 0.778 121.204 120.500 -0.123 0.000 2.154 382 R HA -0.119 4.223 4.340 0.003 0.000 0.248 382 R C 0.963 177.327 176.300 0.107 0.000 1.155 382 R CA 2.071 58.135 56.100 -0.060 0.000 0.979 382 R CB -0.806 29.491 30.300 -0.005 0.000 0.869 382 R HN 0.020 nan 8.270 nan 0.000 0.452 383 T N -1.439 113.151 114.554 0.060 0.000 3.145 383 T HA 0.089 4.441 4.350 0.003 0.000 0.255 383 T C 0.805 175.532 174.700 0.045 0.000 1.039 383 T CA 0.020 62.163 62.100 0.072 0.000 0.928 383 T CB 0.147 69.038 68.868 0.038 0.000 1.029 383 T HN 0.450 nan 8.240 nan 0.000 0.554 384 T N -0.933 113.645 114.554 0.040 0.000 2.771 384 T HA 0.285 4.637 4.350 0.003 0.000 0.290 384 T C 0.687 175.413 174.700 0.043 0.000 1.005 384 T CA -0.523 61.598 62.100 0.034 0.000 0.944 384 T CB 0.802 69.646 68.868 -0.040 0.000 1.147 384 T HN 0.235 nan 8.240 nan 0.000 0.534 385 H N -0.773 118.344 119.070 0.079 0.000 2.594 385 H HA 0.108 4.665 4.556 0.002 0.000 0.274 385 H C 2.615 177.776 175.328 -0.280 0.000 0.982 385 H CA 1.447 57.536 56.048 0.069 0.000 1.228 385 H CB -0.146 29.723 29.762 0.179 0.000 1.447 385 H HN 0.867 nan 8.280 nan 0.000 0.485 386 T N 0.540 114.929 114.554 -0.274 0.000 2.803 386 T HA -0.152 4.199 4.350 0.003 0.000 0.269 386 T C 2.071 176.597 174.700 -0.290 0.000 1.052 386 T CA 1.132 62.999 62.100 -0.388 0.000 1.136 386 T CB -0.570 68.182 68.868 -0.194 0.000 0.864 386 T HN 0.040 nan 8.240 nan 0.000 0.467 387 L N 0.266 121.278 121.223 -0.351 0.000 2.017 387 L HA 0.023 4.365 4.340 0.003 0.000 0.208 387 L C 2.275 178.831 176.870 -0.523 0.000 1.073 387 L CA 1.631 56.163 54.840 -0.514 0.000 0.745 387 L CB -0.892 40.676 42.059 -0.818 0.000 0.894 387 L HN 0.282 nan 8.230 nan 0.000 0.432 388 Y N -0.809 119.422 120.300 -0.114 0.000 2.373 388 Y HA -0.146 4.406 4.550 0.004 0.000 0.293 388 Y C 2.408 178.319 175.900 0.019 0.000 1.129 388 Y CA 1.241 59.317 58.100 -0.040 0.000 1.226 388 Y CB -0.786 37.658 38.460 -0.027 0.000 1.000 388 Y HN 0.354 nan 8.280 nan 0.000 0.549 389 D N 0.196 120.611 120.400 0.025 0.000 2.144 389 D HA -0.146 4.496 4.640 0.003 0.000 0.200 389 D C 1.648 177.998 176.300 0.084 0.000 0.978 389 D CA 1.369 55.390 54.000 0.035 0.000 0.833 389 D CB 0.077 40.762 40.800 -0.191 0.000 0.961 389 D HN 0.399 nan 8.370 nan 0.000 0.470 390 E N -0.305 119.913 120.200 0.030 0.000 2.107 390 E HA -0.071 4.281 4.350 0.003 0.000 0.191 390 E C 2.287 179.050 176.600 0.272 0.000 0.982 390 E CA 0.524 56.984 56.400 0.100 0.000 0.809 390 E CB 0.032 29.752 29.700 0.033 0.000 0.756 390 E HN 0.406 nan 8.360 nan 0.000 0.459 391 I N 1.393 122.104 120.570 0.235 0.000 2.208 391 I HA -0.292 3.880 4.170 0.003 0.000 0.245 391 I C 2.589 178.982 176.117 0.461 0.000 1.097 391 I CA 1.294 62.826 61.300 0.386 0.000 1.363 391 I CB -0.504 37.642 38.000 0.243 0.000 1.051 391 I HN 0.155 nan 8.210 nan 0.000 0.413 392 S N -0.119 115.781 115.700 0.334 0.000 2.440 392 S HA -0.326 4.146 4.470 0.003 0.000 0.240 392 S C 1.912 176.644 174.600 0.219 0.000 1.014 392 S CA 1.689 60.060 58.200 0.286 0.000 0.980 392 S CB -0.850 62.495 63.200 0.242 0.000 0.775 392 S HN 0.640 nan 8.310 nan 0.000 0.499 393 H N -0.030 119.096 119.070 0.093 0.000 2.457 393 H HA -0.002 4.555 4.556 0.003 0.000 0.294 393 H C 1.154 176.342 175.328 -0.233 0.000 1.064 393 H CA 1.840 57.815 56.048 -0.121 0.000 1.330 393 H CB -0.217 29.369 29.762 -0.293 0.000 1.395 393 H HN 0.621 nan 8.280 nan 0.000 0.541 394 Y N -0.798 119.576 120.300 0.123 0.000 2.509 394 Y HA 0.148 4.700 4.550 0.003 0.000 0.270 394 Y C 0.823 176.698 175.900 -0.042 0.000 1.103 394 Y CA 0.362 58.470 58.100 0.013 0.000 1.278 394 Y CB 1.010 39.544 38.460 0.124 0.000 1.087 394 Y HN 0.165 nan 8.280 nan 0.000 0.542 395 V N -1.911 118.132 119.914 0.215 0.000 2.361 395 V HA 0.340 4.461 4.120 0.003 0.000 0.252 395 V C -2.058 174.116 176.094 0.133 0.000 0.986 395 V CA -1.841 60.569 62.300 0.182 0.000 1.033 395 V CB 0.719 32.745 31.823 0.337 0.000 1.282 395 V HN -0.084 nan 8.190 nan 0.000 0.514 396 P HA -0.162 nan 4.420 nan 0.000 0.220 396 P C 0.961 178.210 177.300 -0.084 0.000 1.144 396 P CA 1.348 64.429 63.100 -0.031 0.000 0.800 396 P CB 0.238 31.889 31.700 -0.082 0.000 0.772 397 N N -1.115 117.471 118.700 -0.189 0.000 2.520 397 N HA -0.081 4.661 4.740 0.003 0.000 0.185 397 N C 0.810 175.972 175.510 -0.580 0.000 1.068 397 N CA 0.819 53.623 53.050 -0.410 0.000 0.911 397 N CB -0.351 37.792 38.487 -0.572 0.000 0.961 397 N HN 0.437 nan 8.380 nan 0.000 0.446 398 H N -2.038 117.006 119.070 -0.044 0.000 2.812 398 H HA 0.444 5.002 4.556 0.003 0.000 0.355 398 H C 0.171 175.559 175.328 0.100 0.000 1.207 398 H CA -0.508 55.538 56.048 -0.005 0.000 1.217 398 H CB 1.357 31.116 29.762 -0.006 0.000 1.874 398 H HN -0.029 nan 8.280 nan 0.000 0.581 399 T N -3.017 111.718 114.554 0.301 0.000 2.930 399 T HA 0.364 4.716 4.350 0.003 0.000 0.290 399 T C 1.382 176.263 174.700 0.301 0.000 1.052 399 T CA -0.340 61.913 62.100 0.255 0.000 1.017 399 T CB 1.552 70.542 68.868 0.203 0.000 1.137 399 T HN 0.576 nan 8.240 nan 0.000 0.511 400 G N 1.119 110.093 108.800 0.289 0.000 2.469 400 G HA2 -0.262 3.700 3.960 0.003 0.000 0.219 400 G HA3 -0.262 3.700 3.960 0.003 0.000 0.219 400 G C 1.390 176.475 174.900 0.308 0.000 1.150 400 G CA 0.687 45.971 45.100 0.307 0.000 0.763 400 G HN 0.754 nan 8.290 nan 0.000 0.561 401 N N 0.893 119.776 118.700 0.304 0.000 2.069 401 N HA -0.140 4.601 4.740 0.003 0.000 0.191 401 N C 2.721 178.380 175.510 0.248 0.000 1.031 401 N CA 1.859 55.070 53.050 0.268 0.000 0.852 401 N CB -0.391 38.229 38.487 0.222 0.000 1.018 401 N HN 0.486 nan 8.380 nan 0.000 0.423 402 S N 0.546 116.421 115.700 0.292 0.000 2.406 402 S HA 0.059 4.530 4.470 0.003 0.000 0.228 402 S C 2.163 176.991 174.600 0.381 0.000 1.020 402 S CA 0.331 58.760 58.200 0.381 0.000 0.965 402 S CB -0.465 63.019 63.200 0.474 0.000 0.798 402 S HN 0.209 nan 8.310 nan 0.000 0.488 403 I N 1.646 122.423 120.570 0.346 0.000 2.252 403 I HA -0.111 4.061 4.170 0.003 0.000 0.245 403 I C 3.047 179.125 176.117 -0.065 0.000 1.102 403 I CA 1.376 62.801 61.300 0.208 0.000 1.385 403 I CB -0.295 37.910 38.000 0.341 0.000 1.064 403 I HN 0.286 nan 8.210 nan 0.000 0.414 404 R N 0.207 120.606 120.500 -0.168 0.000 2.073 404 R HA -0.257 4.084 4.340 0.003 0.000 0.234 404 R C 2.526 178.652 176.300 -0.290 0.000 1.134 404 R CA 1.981 57.715 56.100 -0.610 0.000 0.952 404 R CB -0.387 29.660 30.300 -0.421 0.000 0.850 404 R HN 0.365 nan 8.270 nan 0.000 0.433 405 H N 0.059 119.045 119.070 -0.140 0.000 2.321 405 H HA -0.136 4.422 4.556 0.002 0.000 0.300 405 H C 2.136 177.397 175.328 -0.112 0.000 1.087 405 H CA 2.294 58.286 56.048 -0.093 0.000 1.319 405 H CB -0.040 29.727 29.762 0.010 0.000 1.379 405 H HN 0.049 nan 8.280 nan 0.000 0.501 406 R N -0.041 120.413 120.500 -0.076 0.000 2.096 406 R HA -0.154 4.188 4.340 0.003 0.000 0.240 406 R C 2.158 178.325 176.300 -0.221 0.000 1.139 406 R CA 1.998 57.968 56.100 -0.218 0.000 0.952 406 R CB -1.420 28.327 30.300 -0.921 0.000 0.854 406 R HN 0.436 nan 8.270 nan 0.000 0.436 407 F N 1.106 120.847 119.950 -0.349 0.000 2.031 407 F HA -0.126 4.403 4.527 0.003 0.000 0.295 407 F C 2.160 177.784 175.800 -0.294 0.000 1.133 407 F CA 1.854 59.678 58.000 -0.294 0.000 1.188 407 F CB -0.531 38.276 39.000 -0.322 0.000 0.974 407 F HN -0.051 nan 8.300 nan 0.000 0.473 408 R N 0.083 120.288 120.500 -0.491 0.000 2.143 408 R HA -0.222 4.120 4.340 0.003 0.000 0.239 408 R C 2.121 178.072 176.300 -0.582 0.000 1.126 408 R CA 2.374 58.161 56.100 -0.522 0.000 0.927 408 R CB -1.307 28.781 30.300 -0.354 0.000 0.860 408 R HN 0.320 nan 8.270 nan 0.000 0.433 409 V N -0.689 118.826 119.914 -0.665 0.000 2.649 409 V HA -0.151 3.970 4.120 0.003 0.000 0.248 409 V C 1.366 177.003 176.094 -0.761 0.000 1.054 409 V CA 1.469 63.311 62.300 -0.764 0.000 1.073 409 V CB -0.289 30.899 31.823 -1.059 0.000 0.699 409 V HN 0.278 nan 8.190 nan 0.000 0.463 410 Y N -1.354 118.719 120.300 -0.378 0.000 2.576 410 Y HA 0.272 4.823 4.550 0.002 0.000 0.282 410 Y C 1.977 177.698 175.900 -0.298 0.000 1.139 410 Y CA 0.263 58.194 58.100 -0.282 0.000 1.265 410 Y CB -0.157 38.164 38.460 -0.231 0.000 1.376 410 Y HN -0.018 nan 8.280 nan 0.000 0.511 411 L N 0.091 121.187 121.223 -0.212 0.000 2.240 411 L HA -0.104 4.237 4.340 0.003 0.000 0.211 411 L C 2.368 178.984 176.870 -0.423 0.000 1.106 411 L CA 1.277 55.974 54.840 -0.239 0.000 0.793 411 L CB -0.755 41.259 42.059 -0.074 0.000 0.927 411 L HN 0.284 nan 8.230 nan 0.000 0.446 412 S N 0.382 115.616 115.700 -0.776 0.000 2.383 412 S HA -0.226 4.246 4.470 0.003 0.000 0.229 412 S C 1.787 176.193 174.600 -0.324 0.000 1.030 412 S CA 1.046 58.818 58.200 -0.713 0.000 1.002 412 S CB -0.398 62.353 63.200 -0.748 0.000 0.829 412 S HN 0.439 nan 8.310 nan 0.000 0.467 413 K N 0.833 121.081 120.400 -0.254 0.000 2.515 413 K HA 0.083 4.405 4.320 0.003 0.000 0.196 413 K C 1.820 178.358 176.600 -0.104 0.000 1.038 413 K CA 0.684 56.880 56.287 -0.151 0.000 0.967 413 K CB -0.084 32.342 32.500 -0.123 0.000 0.780 413 K HN 0.424 nan 8.250 nan 0.000 0.483 414 R N 0.069 120.503 120.500 -0.110 0.000 2.437 414 R HA 0.196 4.538 4.340 0.003 0.000 0.257 414 R C 1.758 178.017 176.300 -0.067 0.000 0.927 414 R CA -0.175 55.888 56.100 -0.063 0.000 1.078 414 R CB 0.186 30.460 30.300 -0.043 0.000 1.161 414 R HN 0.124 nan 8.270 nan 0.000 0.529 415 L N 1.393 122.564 121.223 -0.087 0.000 1.971 415 L HA -0.280 4.062 4.340 0.003 0.000 0.215 415 L C 0.992 177.760 176.870 -0.171 0.000 1.072 415 L CA 2.109 56.884 54.840 -0.107 0.000 0.758 415 L CB -0.104 41.926 42.059 -0.048 0.000 0.889 415 L HN 0.357 nan 8.230 nan 0.000 0.433 416 E N -2.228 117.932 120.200 -0.066 0.000 5.150 416 E HA -0.342 4.009 4.350 0.003 0.000 0.167 416 E C -0.471 176.193 176.600 0.105 0.000 1.196 416 E CA 1.879 58.302 56.400 0.038 0.000 2.189 416 E CB -0.750 29.035 29.700 0.142 0.000 1.820 416 E HN 0.669 nan 8.360 nan 0.000 0.420 417 Y N -2.675 117.566 120.300 -0.100 0.000 2.677 417 Y HA 0.599 5.150 4.550 0.003 0.000 0.334 417 Y C -0.741 175.031 175.900 -0.213 0.000 1.196 417 Y CA -0.767 57.245 58.100 -0.145 0.000 1.059 417 Y CB 0.926 39.280 38.460 -0.177 0.000 1.315 417 Y HN -0.065 nan 8.280 nan 0.000 0.455 418 V N -1.632 118.185 119.914 -0.161 0.000 3.156 418 V HA 0.695 4.817 4.120 0.003 0.000 0.311 418 V C -1.646 174.339 176.094 -0.182 0.000 1.208 418 V CA -1.457 60.681 62.300 -0.269 0.000 1.063 418 V CB 1.926 33.678 31.823 -0.119 0.000 1.098 418 V HN 0.827 nan 8.190 nan 0.000 0.452 419 Y N 0.753 121.094 120.300 0.068 0.000 2.387 419 Y HA 0.581 5.133 4.550 0.003 0.000 0.336 419 Y C 0.598 176.517 175.900 0.032 0.000 1.067 419 Y CA -0.603 57.543 58.100 0.076 0.000 1.114 419 Y CB 1.288 39.782 38.460 0.055 0.000 1.208 419 Y HN 0.901 nan 8.280 nan 0.000 0.458 420 E N 1.820 122.131 120.200 0.184 0.000 2.366 420 E HA 0.515 4.867 4.350 0.003 0.000 0.266 420 E C -1.020 175.630 176.600 0.084 0.000 1.051 420 E CA -0.774 55.685 56.400 0.098 0.000 0.884 420 E CB 1.115 30.857 29.700 0.070 0.000 1.006 420 E HN 0.391 nan 8.360 nan 0.000 0.417 421 V N 0.035 119.980 119.914 0.052 0.000 2.919 421 V HA 0.453 4.575 4.120 0.003 0.000 0.316 421 V C -0.332 175.784 176.094 0.037 0.000 1.077 421 V CA -1.003 61.323 62.300 0.044 0.000 0.977 421 V CB 1.520 33.359 31.823 0.028 0.000 1.039 421 V HN 0.921 nan 8.190 nan 0.000 0.441 422 D N 1.506 121.941 120.400 0.060 0.000 2.478 422 D HA 0.234 4.876 4.640 0.003 0.000 0.269 422 D C 0.872 177.169 176.300 -0.006 0.000 1.232 422 D CA -0.356 53.681 54.000 0.062 0.000 1.059 422 D CB 0.681 41.583 40.800 0.170 0.000 1.104 422 D HN 0.720 nan 8.370 nan 0.000 0.566 423 K N -1.035 119.284 120.400 -0.134 0.000 2.442 423 K HA -0.002 4.320 4.320 0.003 0.000 0.198 423 K C 0.856 177.222 176.600 -0.391 0.000 1.042 423 K CA 0.937 57.033 56.287 -0.318 0.000 0.958 423 K CB -0.548 31.674 32.500 -0.463 0.000 0.766 423 K HN 0.270 nan 8.250 nan 0.000 0.474 424 F N 0.903 120.844 119.950 -0.015 0.000 2.692 424 F HA 0.328 4.856 4.527 0.003 0.000 0.303 424 F C 1.458 177.246 175.800 -0.019 0.000 1.114 424 F CA 0.031 58.021 58.000 -0.016 0.000 1.361 424 F CB 0.413 39.405 39.000 -0.014 0.000 1.063 424 F HN 0.261 nan 8.300 nan 0.000 0.550 425 G N 0.401 109.254 108.800 0.089 0.000 2.184 425 G HA2 -0.307 3.655 3.960 0.003 0.000 0.264 425 G HA3 -0.307 3.655 3.960 0.003 0.000 0.264 425 G C 0.499 175.431 174.900 0.054 0.000 0.975 425 G CA -0.048 45.081 45.100 0.047 0.000 0.642 425 G HN 0.368 nan 8.290 nan 0.000 0.536 426 K N -0.200 120.256 120.400 0.094 0.000 2.087 426 K HA 0.646 4.967 4.320 0.003 0.000 0.255 426 K C 0.729 177.357 176.600 0.047 0.000 0.988 426 K CA -0.815 55.508 56.287 0.060 0.000 0.915 426 K CB 1.325 33.862 32.500 0.061 0.000 1.043 426 K HN 0.156 nan 8.250 nan 0.000 0.457 427 L N 1.451 122.685 121.223 0.018 0.000 2.439 427 L HA 0.089 4.430 4.340 0.003 0.000 0.269 427 L C -0.101 176.780 176.870 0.019 0.000 1.179 427 L CA -0.544 54.304 54.840 0.014 0.000 0.828 427 L CB 0.784 42.828 42.059 -0.024 0.000 1.106 427 L HN 0.263 nan 8.230 nan 0.000 0.467 428 V N 3.922 123.854 119.914 0.030 0.000 2.432 428 V HA 0.317 4.438 4.120 0.003 0.000 0.271 428 V C 0.222 176.319 176.094 0.005 0.000 1.046 428 V CA -0.266 62.051 62.300 0.029 0.000 0.945 428 V CB 0.984 32.833 31.823 0.042 0.000 0.992 428 V HN 0.668 nan 8.190 nan 0.000 0.471 429 R N 2.710 123.208 120.500 -0.004 0.000 2.670 429 R HA 0.482 4.824 4.340 0.003 0.000 0.289 429 R C -0.768 175.526 176.300 -0.011 0.000 0.965 429 R CA -0.824 55.265 56.100 -0.019 0.000 0.899 429 R CB 1.979 32.260 30.300 -0.032 0.000 1.173 429 R HN 0.883 nan 8.270 nan 0.000 0.456 430 D N 0.177 120.569 120.400 -0.012 0.000 2.469 430 D HA 0.041 4.683 4.640 0.003 0.000 0.278 430 D C 0.151 176.444 176.300 -0.011 0.000 1.231 430 D CA -0.361 53.634 54.000 -0.008 0.000 1.075 430 D CB 0.238 41.035 40.800 -0.005 0.000 1.121 430 D HN 0.389 nan 8.370 nan 0.000 0.571 431 D N -0.929 119.466 120.400 -0.009 0.000 2.133 431 D HA -0.162 4.480 4.640 0.003 0.000 0.192 431 D C 0.847 177.140 176.300 -0.012 0.000 1.001 431 D CA 1.707 55.701 54.000 -0.010 0.000 0.844 431 D CB -0.121 40.675 40.800 -0.007 0.000 0.944 431 D HN 0.427 nan 8.370 nan 0.000 0.447 432 D N -1.243 119.149 120.400 -0.013 0.000 2.339 432 D HA 0.159 4.801 4.640 0.003 0.000 0.217 432 D C 1.435 177.723 176.300 -0.020 0.000 1.050 432 D CA 0.745 54.736 54.000 -0.015 0.000 0.856 432 D CB 0.799 41.592 40.800 -0.012 0.000 0.922 432 D HN 0.353 nan 8.370 nan 0.000 0.518 433 G N 1.218 110.003 108.800 -0.024 0.000 2.144 433 G HA2 -0.226 3.736 3.960 0.003 0.000 0.218 433 G HA3 -0.226 3.736 3.960 0.003 0.000 0.218 433 G C 0.039 174.911 174.900 -0.046 0.000 0.988 433 G CA -0.544 44.536 45.100 -0.034 0.000 0.659 433 G HN 0.166 nan 8.290 nan 0.000 0.522 434 N N 0.113 118.790 118.700 -0.038 0.000 2.513 434 N HA 0.601 5.342 4.740 0.003 0.000 0.274 434 N C 0.805 176.281 175.510 -0.056 0.000 1.189 434 N CA -0.092 52.930 53.050 -0.047 0.000 0.975 434 N CB 1.118 39.591 38.487 -0.024 0.000 1.157 434 N HN 0.327 nan 8.380 nan 0.000 0.465 435 L N 0.949 122.118 121.223 -0.091 0.000 2.431 435 L HA 0.538 4.880 4.340 0.003 0.000 0.260 435 L C 0.291 177.198 176.870 0.061 0.000 1.098 435 L CA -0.796 53.992 54.840 -0.087 0.000 0.800 435 L CB 0.746 42.573 42.059 -0.387 0.000 1.210 435 L HN 0.280 nan 8.230 nan 0.000 0.465 436 I N 0.934 121.592 120.570 0.146 0.000 2.382 436 I HA 0.268 4.440 4.170 0.003 0.000 0.286 436 I C -0.264 176.000 176.117 0.244 0.000 1.002 436 I CA -0.693 60.701 61.300 0.157 0.000 1.135 436 I CB 1.509 39.560 38.000 0.086 0.000 1.288 436 I HN 0.501 nan 8.210 nan 0.000 0.448 437 K N 3.439 123.940 120.400 0.167 0.000 2.258 437 K HA 0.469 4.791 4.320 0.003 0.000 0.264 437 K C -0.061 176.562 176.600 0.037 0.000 1.007 437 K CA 0.011 56.329 56.287 0.052 0.000 0.941 437 K CB 1.055 33.434 32.500 -0.202 0.000 0.966 437 K HN 0.534 nan 8.250 nan 0.000 0.480 438 T N 0.696 115.281 114.554 0.052 0.000 3.047 438 T HA 0.194 4.545 4.350 0.003 0.000 0.340 438 T C -0.564 174.163 174.700 0.046 0.000 1.421 438 T CA -0.770 61.353 62.100 0.038 0.000 1.090 438 T CB 0.987 69.877 68.868 0.037 0.000 1.292 438 T HN 0.563 nan 8.240 nan 0.000 0.480 439 K N 2.090 122.507 120.400 0.029 0.000 2.387 439 K HA 0.325 4.647 4.320 0.003 0.000 0.198 439 K C -0.133 176.471 176.600 0.008 0.000 1.022 439 K CA 0.037 56.338 56.287 0.024 0.000 1.128 439 K CB 0.662 33.173 32.500 0.019 0.000 0.853 439 K HN 0.328 nan 8.250 nan 0.000 0.523 440 V N 2.857 122.775 119.914 0.007 0.000 2.294 440 V HA 0.205 4.326 4.120 0.003 0.000 0.272 440 V C 0.071 176.162 176.094 -0.004 0.000 1.027 440 V CA -0.701 61.598 62.300 -0.001 0.000 0.823 440 V CB 0.825 32.647 31.823 -0.001 0.000 1.030 440 V HN 0.197 nan 8.190 nan 0.000 0.457 441 L N 8.232 129.449 121.223 -0.010 0.000 2.453 441 L HA 0.254 4.596 4.340 0.003 0.000 0.272 441 L C -1.277 175.582 176.870 -0.018 0.000 1.182 441 L CA -1.016 53.815 54.840 -0.014 0.000 0.858 441 L CB 0.723 42.774 42.059 -0.014 0.000 1.120 441 L HN 0.465 nan 8.230 nan 0.000 0.474 442 P HA 0.269 nan 4.420 nan 0.000 0.277 442 P C -2.647 174.629 177.300 -0.039 0.000 1.271 442 P CA -1.349 61.735 63.100 -0.028 0.000 0.795 442 P CB -0.328 31.358 31.700 -0.024 0.000 1.101 443 P HA 0.040 nan 4.420 nan 0.000 0.271 443 P C 0.351 177.614 177.300 -0.062 0.000 1.216 443 P CA 0.046 63.107 63.100 -0.064 0.000 0.776 443 P CB 0.470 32.121 31.700 -0.083 0.000 0.881 444 S N 2.200 117.863 115.700 -0.062 0.000 2.596 444 S HA 0.209 4.681 4.470 0.003 0.000 0.262 444 S C 1.536 176.099 174.600 -0.062 0.000 1.218 444 S CA -0.535 57.633 58.200 -0.053 0.000 0.998 444 S CB -0.216 62.960 63.200 -0.040 0.000 1.060 444 S HN 0.370 nan 8.310 nan 0.000 0.552 445 I N 0.326 120.867 120.570 -0.049 0.000 2.439 445 I HA 0.025 4.197 4.170 0.003 0.000 0.251 445 I C 0.786 176.868 176.117 -0.059 0.000 1.139 445 I CA 1.076 62.348 61.300 -0.046 0.000 1.438 445 I CB -0.242 37.744 38.000 -0.024 0.000 1.085 445 I HN 0.437 nan 8.210 nan 0.000 0.427 446 K N 1.270 121.633 120.400 -0.063 0.000 2.324 446 K HA 0.516 4.838 4.320 0.003 0.000 0.253 446 K C -0.543 175.979 176.600 -0.130 0.000 0.932 446 K CA -0.726 55.511 56.287 -0.084 0.000 0.799 446 K CB 2.776 35.252 32.500 -0.040 0.000 1.154 446 K HN -0.048 nan 8.250 nan 0.000 0.425 447 R N 2.496 122.865 120.500 -0.219 0.000 2.445 447 R HA 0.241 4.583 4.340 0.003 0.000 0.308 447 R C -0.638 175.492 176.300 -0.282 0.000 0.961 447 R CA -0.591 55.333 56.100 -0.293 0.000 0.862 447 R CB 1.056 31.055 30.300 -0.502 0.000 1.144 447 R HN 0.489 nan 8.270 nan 0.000 0.447 448 K N 2.697 122.983 120.400 -0.189 0.000 2.168 448 K HA 0.159 4.481 4.320 0.003 0.000 0.258 448 K C -0.639 175.865 176.600 -0.159 0.000 1.010 448 K CA -0.111 56.095 56.287 -0.135 0.000 0.929 448 K CB 0.597 33.072 32.500 -0.043 0.000 0.998 448 K HN 0.292 nan 8.250 nan 0.000 0.479 449 F N 0.846 120.770 119.950 -0.043 0.000 2.396 449 F HA 0.098 4.626 4.527 0.002 0.000 0.343 449 F C 1.122 176.916 175.800 -0.010 0.000 1.104 449 F CA -0.157 57.785 58.000 -0.097 0.000 1.161 449 F CB 1.233 40.034 39.000 -0.333 0.000 1.146 449 F HN 0.466 nan 8.300 nan 0.000 0.522 450 S N 1.682 117.530 115.700 0.247 0.000 2.690 450 S HA 0.689 5.160 4.470 0.003 0.000 0.291 450 S C 0.822 175.584 174.600 0.270 0.000 1.138 450 S CA -0.351 57.979 58.200 0.217 0.000 1.013 450 S CB 1.615 64.936 63.200 0.201 0.000 1.053 450 S HN 0.771 nan 8.310 nan 0.000 0.539 451 A N 1.021 124.021 122.820 0.300 0.000 1.940 451 A HA -0.083 4.238 4.320 0.003 0.000 0.219 451 A C 1.662 179.583 177.584 0.561 0.000 1.176 451 A CA 1.949 54.262 52.037 0.460 0.000 0.631 451 A CB -1.259 17.994 19.000 0.421 0.000 0.814 451 A HN 0.872 nan 8.150 nan 0.000 0.446 452 D N -0.286 120.396 120.400 0.470 0.000 2.097 452 D HA -0.126 4.516 4.640 0.003 0.000 0.195 452 D C 1.992 178.492 176.300 0.334 0.000 0.989 452 D CA 1.537 55.794 54.000 0.428 0.000 0.827 452 D CB -0.333 40.664 40.800 0.329 0.000 0.966 452 D HN 0.656 nan 8.370 nan 0.000 0.456 453 E N 0.287 120.702 120.200 0.357 0.000 2.051 453 E HA -0.161 4.191 4.350 0.003 0.000 0.192 453 E C 1.640 178.459 176.600 0.365 0.000 0.991 453 E CA 1.020 57.695 56.400 0.458 0.000 0.799 453 E CB 0.011 30.057 29.700 0.577 0.000 0.748 453 E HN 0.242 nan 8.360 nan 0.000 0.449 454 D N -0.022 120.513 120.400 0.225 0.000 2.123 454 D HA -0.190 4.452 4.640 0.003 0.000 0.196 454 D C 1.740 178.053 176.300 0.022 0.000 0.992 454 D CA 1.021 55.002 54.000 -0.033 0.000 0.833 454 D CB -0.351 40.230 40.800 -0.366 0.000 0.954 454 D HN 0.181 nan 8.370 nan 0.000 0.455 455 Y N 1.666 121.964 120.300 -0.003 0.000 2.163 455 Y HA -0.202 4.349 4.550 0.003 0.000 0.288 455 Y C 2.403 178.226 175.900 -0.128 0.000 1.136 455 Y CA 1.719 59.718 58.100 -0.169 0.000 1.147 455 Y CB -0.660 37.251 38.460 -0.916 0.000 0.987 455 Y HN -0.109 nan 8.280 nan 0.000 0.509 456 T N 1.271 115.772 114.554 -0.088 0.000 2.737 456 T HA -0.227 4.124 4.350 0.003 0.000 0.269 456 T C 1.823 176.480 174.700 -0.070 0.000 1.040 456 T CA 1.682 63.704 62.100 -0.131 0.000 1.142 456 T CB -0.670 68.147 68.868 -0.084 0.000 0.861 456 T HN 0.329 nan 8.240 nan 0.000 0.456 457 L N 1.243 122.408 121.223 -0.096 0.000 2.023 457 L HA 0.185 4.527 4.340 0.003 0.000 0.205 457 L C 2.646 179.356 176.870 -0.267 0.000 1.073 457 L CA 1.914 56.513 54.840 -0.402 0.000 0.745 457 L CB -1.094 40.770 42.059 -0.325 0.000 0.900 457 L HN 0.194 nan 8.230 nan 0.000 0.435 458 A N -0.003 122.724 122.820 -0.155 0.000 1.883 458 A HA -0.201 4.121 4.320 0.003 0.000 0.217 458 A C 2.209 179.702 177.584 -0.151 0.000 1.186 458 A CA 2.099 54.080 52.037 -0.094 0.000 0.624 458 A CB -0.874 18.148 19.000 0.036 0.000 0.822 458 A HN 0.470 nan 8.150 nan 0.000 0.444 459 I N -0.156 120.266 120.570 -0.246 0.000 2.179 459 I HA -0.245 3.927 4.170 0.003 0.000 0.242 459 I C 2.982 179.006 176.117 -0.154 0.000 1.088 459 I CA 1.462 62.606 61.300 -0.261 0.000 1.357 459 I CB -1.587 36.131 38.000 -0.471 0.000 1.051 459 I HN 0.383 nan 8.210 nan 0.000 0.409 460 A N 0.647 123.412 122.820 -0.092 0.000 1.883 460 A HA -0.167 4.155 4.320 0.003 0.000 0.217 460 A C 2.517 180.103 177.584 0.004 0.000 1.186 460 A CA 2.043 54.111 52.037 0.051 0.000 0.624 460 A CB -0.988 18.164 19.000 0.254 0.000 0.822 460 A HN 0.259 nan 8.150 nan 0.000 0.444 461 V N 0.209 119.991 119.914 -0.219 0.000 2.343 461 V HA -0.265 3.857 4.120 0.003 0.000 0.247 461 V C 2.518 178.214 176.094 -0.663 0.000 1.051 461 V CA 2.345 64.242 62.300 -0.673 0.000 1.036 461 V CB -0.703 30.680 31.823 -0.733 0.000 0.654 461 V HN 0.683 nan 8.190 nan 0.000 0.451 462 K N 0.370 120.572 120.400 -0.330 0.000 2.032 462 K HA -0.234 4.088 4.320 0.003 0.000 0.209 462 K C 2.267 178.857 176.600 -0.017 0.000 1.048 462 K CA 1.716 57.925 56.287 -0.130 0.000 0.927 462 K CB -0.144 32.339 32.500 -0.028 0.000 0.712 462 K HN 0.395 nan 8.250 nan 0.000 0.441 463 K N 0.234 120.613 120.400 -0.036 0.000 2.063 463 K HA -0.229 4.093 4.320 0.003 0.000 0.208 463 K C 2.318 178.972 176.600 0.090 0.000 1.048 463 K CA 1.631 57.938 56.287 0.033 0.000 0.928 463 K CB -0.128 32.369 32.500 -0.005 0.000 0.713 463 K HN 0.133 nan 8.250 nan 0.000 0.442 464 Q N 0.588 120.387 119.800 -0.002 0.000 2.030 464 Q HA -0.161 4.181 4.340 0.003 0.000 0.204 464 Q C 1.824 177.907 176.000 0.138 0.000 0.986 464 Q CA 1.794 57.608 55.803 0.017 0.000 0.843 464 Q CB -0.264 28.368 28.738 -0.176 0.000 0.904 464 Q HN 0.173 nan 8.270 nan 0.000 0.420 465 F N -0.685 119.235 119.950 -0.051 0.000 2.161 465 F HA -0.155 4.373 4.527 0.003 0.000 0.300 465 F C 2.225 177.976 175.800 -0.081 0.000 1.089 465 F CA 0.798 58.751 58.000 -0.079 0.000 1.282 465 F CB -1.429 37.533 39.000 -0.063 0.000 1.010 465 F HN 0.225 nan 8.300 nan 0.000 0.485 466 Y N 1.022 121.388 120.300 0.110 0.000 2.145 466 Y HA -0.217 4.335 4.550 0.003 0.000 0.286 466 Y C 2.650 178.575 175.900 0.041 0.000 1.145 466 Y CA 1.789 59.943 58.100 0.090 0.000 1.148 466 Y CB -0.337 38.236 38.460 0.188 0.000 0.981 466 Y HN -0.115 nan 8.280 nan 0.000 0.507 467 R N 0.036 120.694 120.500 0.264 0.000 2.081 467 R HA -0.167 4.175 4.340 0.003 0.000 0.235 467 R C 1.786 178.087 176.300 0.003 0.000 1.131 467 R CA 1.551 57.744 56.100 0.154 0.000 0.960 467 R CB -0.401 29.984 30.300 0.142 0.000 0.856 467 R HN 0.415 nan 8.270 nan 0.000 0.436 468 D N 0.765 121.152 120.400 -0.023 0.000 2.087 468 D HA -0.157 4.485 4.640 0.003 0.000 0.192 468 D C 2.011 178.182 176.300 -0.215 0.000 0.993 468 D CA 1.203 55.151 54.000 -0.086 0.000 0.828 468 D CB -0.236 40.528 40.800 -0.062 0.000 0.968 468 D HN 0.168 nan 8.370 nan 0.000 0.448 469 L N -0.800 120.169 121.223 -0.423 0.000 2.109 469 L HA -0.081 4.261 4.340 0.003 0.000 0.207 469 L C 1.637 178.070 176.870 -0.728 0.000 1.086 469 L CA 0.804 55.211 54.840 -0.722 0.000 0.760 469 L CB -0.115 41.228 42.059 -1.193 0.000 0.910 469 L HN -0.010 nan 8.230 nan 0.000 0.437 470 F N -1.912 117.881 119.950 -0.261 0.000 2.706 470 F HA 0.189 4.718 4.527 0.003 0.000 0.308 470 F C 0.847 176.554 175.800 -0.155 0.000 1.095 470 F CA -0.815 57.016 58.000 -0.281 0.000 1.244 470 F CB -0.141 38.518 39.000 -0.569 0.000 1.063 470 F HN -0.090 nan 8.300 nan 0.000 0.582 471 Q N 0.981 120.792 119.800 0.019 0.000 2.434 471 Q HA -0.204 4.138 4.340 0.003 0.000 0.299 471 Q C -0.551 175.509 176.000 0.099 0.000 1.286 471 Q CA 0.834 56.667 55.803 0.051 0.000 0.872 471 Q CB -1.904 26.852 28.738 0.031 0.000 1.193 471 Q HN 0.480 nan 8.270 nan 0.000 0.466 472 I N -0.077 120.595 120.570 0.170 0.000 2.686 472 I HA 0.225 4.397 4.170 0.003 0.000 0.295 472 I C 0.173 176.505 176.117 0.358 0.000 1.114 472 I CA -1.141 60.305 61.300 0.242 0.000 1.038 472 I CB 2.005 40.173 38.000 0.281 0.000 1.238 472 I HN -0.140 nan 8.210 nan 0.000 0.420 473 D N 7.052 127.583 120.400 0.218 0.000 2.383 473 D HA 0.168 4.810 4.640 0.003 0.000 0.252 473 D C -1.873 174.483 176.300 0.095 0.000 1.166 473 D CA -1.599 52.489 54.000 0.147 0.000 0.879 473 D CB 1.495 42.339 40.800 0.073 0.000 1.164 473 D HN 0.149 nan 8.370 nan 0.000 0.462 474 P HA -0.059 nan 4.420 nan 0.000 0.220 474 P C 0.424 177.627 177.300 -0.163 0.000 1.148 474 P CA 0.707 63.614 63.100 -0.322 0.000 0.803 474 P CB 0.317 31.785 31.700 -0.386 0.000 0.782 475 D N -1.549 118.805 120.400 -0.076 0.000 2.123 475 D HA -0.081 4.561 4.640 0.003 0.000 0.200 475 D C 1.887 178.171 176.300 -0.026 0.000 0.976 475 D CA 2.035 56.006 54.000 -0.047 0.000 0.831 475 D CB -0.588 40.195 40.800 -0.029 0.000 0.974 475 D HN 0.280 nan 8.370 nan 0.000 0.469 476 T N -4.515 110.035 114.554 -0.007 0.000 3.098 476 T HA 0.416 4.767 4.350 0.003 0.000 0.246 476 T C 1.650 176.361 174.700 0.019 0.000 0.983 476 T CA 0.725 62.828 62.100 0.005 0.000 1.094 476 T CB 1.147 70.021 68.868 0.010 0.000 1.035 476 T HN 0.187 nan 8.240 nan 0.000 0.456 477 G N 1.455 110.279 108.800 0.041 0.000 2.198 477 G HA2 -0.125 3.837 3.960 0.003 0.000 0.156 477 G HA3 -0.125 3.837 3.960 0.003 0.000 0.156 477 G C 0.060 175.000 174.900 0.066 0.000 1.012 477 G CA -0.119 45.022 45.100 0.067 0.000 0.692 477 G HN 0.688 nan 8.290 nan 0.000 0.492 478 R N 1.119 121.651 120.500 0.054 0.000 2.698 478 R HA 0.394 4.736 4.340 0.003 0.000 0.266 478 R C 0.610 176.947 176.300 0.060 0.000 1.026 478 R CA 0.738 56.865 56.100 0.046 0.000 1.102 478 R CB 0.364 30.685 30.300 0.034 0.000 0.978 478 R HN 0.275 nan 8.270 nan 0.000 0.436 479 S N 3.639 119.368 115.700 0.047 0.000 2.499 479 S HA 0.155 4.627 4.470 0.003 0.000 0.275 479 S C 1.100 175.727 174.600 0.045 0.000 1.257 479 S CA -0.701 57.528 58.200 0.049 0.000 1.050 479 S CB 0.535 63.756 63.200 0.035 0.000 0.937 479 S HN 0.621 nan 8.310 nan 0.000 0.490 480 L N 5.347 126.603 121.223 0.054 0.000 2.612 480 L HA 0.201 4.543 4.340 0.003 0.000 0.230 480 L C 0.429 177.316 176.870 0.029 0.000 1.140 480 L CA -0.167 54.699 54.840 0.043 0.000 0.896 480 L CB -0.376 41.717 42.059 0.056 0.000 1.065 480 L HN 0.563 nan 8.230 nan 0.000 0.447 514 T N -0.451 114.219 114.554 0.193 0.000 2.696 514 T HA 0.594 4.946 4.350 0.003 0.000 0.291 514 T C -1.580 173.224 174.700 0.173 0.000 1.095 514 T CA -0.481 61.718 62.100 0.165 0.000 1.026 514 T CB 1.693 70.636 68.868 0.125 0.000 1.390 514 T HN 0.717 nan 8.240 nan 0.000 0.513 515 Q N -1.015 118.874 119.800 0.148 0.000 2.919 515 Q HA 0.622 4.963 4.340 0.003 0.000 0.323 515 Q C -1.774 174.286 176.000 0.101 0.000 0.829 515 Q CA -0.913 54.968 55.803 0.130 0.000 0.803 515 Q CB 0.766 29.617 28.738 0.188 0.000 1.423 515 Q HN 0.526 nan 8.270 nan 0.000 0.478 516 S N -0.252 115.490 115.700 0.071 0.000 2.565 516 S HA 0.152 4.623 4.470 0.003 0.000 0.207 516 S C -1.107 173.501 174.600 0.013 0.000 0.769 516 S CA -0.340 57.889 58.200 0.047 0.000 0.945 516 S CB 0.145 63.363 63.200 0.029 0.000 1.653 516 S HN 0.581 nan 8.310 nan 0.000 0.509 517 R N 0.269 120.773 120.500 0.007 0.000 2.740 517 R HA 0.639 4.980 4.340 0.003 0.000 0.282 517 R C 0.472 176.773 176.300 0.003 0.000 0.969 517 R CA -0.950 55.106 56.100 -0.074 0.000 0.918 517 R CB 1.239 31.393 30.300 -0.243 0.000 1.175 517 R HN -0.022 nan 8.270 nan 0.000 0.464 518 R N 0.995 121.496 120.500 0.001 0.000 2.066 518 R HA 0.198 4.540 4.340 0.003 0.000 0.224 518 R C 0.798 177.270 176.300 0.286 0.000 1.122 518 R CA 1.080 57.261 56.100 0.135 0.000 0.974 518 R CB 0.156 30.496 30.300 0.067 0.000 0.871 518 R HN 0.812 nan 8.270 nan 0.000 0.435 519 G N 0.513 109.321 108.800 0.013 0.000 2.726 519 G HA2 0.255 4.217 3.960 0.003 0.000 0.198 519 G HA3 0.255 4.217 3.960 0.003 0.000 0.198 519 G C -2.710 172.041 174.900 -0.248 0.000 1.195 519 G CA -0.678 44.419 45.100 -0.006 0.000 0.951 519 G HN -0.069 nan 8.290 nan 0.000 0.532 520 P HA 0.412 nan 4.420 nan 0.000 0.274 520 P C -0.573 176.753 177.300 0.043 0.000 1.237 520 P CA -0.175 62.922 63.100 -0.004 0.000 0.793 520 P CB 1.379 33.069 31.700 -0.016 0.000 0.977 521 I N 0.950 121.538 120.570 0.030 0.000 2.365 521 I HA 0.196 4.368 4.170 0.003 0.000 0.291 521 I C 1.140 177.213 176.117 -0.072 0.000 1.004 521 I CA -0.770 60.459 61.300 -0.118 0.000 1.311 521 I CB 0.793 38.639 38.000 -0.256 0.000 1.401 521 I HN 0.465 nan 8.210 nan 0.000 0.491 522 A N 7.504 130.272 122.820 -0.088 0.000 2.507 522 A HA 0.046 4.368 4.320 0.003 0.000 0.235 522 A C 0.855 178.472 177.584 0.055 0.000 1.070 522 A CA -0.210 51.835 52.037 0.014 0.000 0.768 522 A CB 0.070 19.109 19.000 0.065 0.000 1.011 522 A HN 0.836 nan 8.150 nan 0.000 0.502 523 R N 1.346 121.882 120.500 0.059 0.000 2.502 523 R HA 0.011 4.352 4.340 0.003 0.000 0.292 523 R C -0.239 176.128 176.300 0.111 0.000 0.998 523 R CA 1.082 57.228 56.100 0.077 0.000 1.056 523 R CB -0.306 30.028 30.300 0.057 0.000 0.939 523 R HN 0.888 nan 8.270 nan 0.000 0.411 524 E N 2.606 122.892 120.200 0.143 0.000 2.722 524 E HA -0.312 4.039 4.350 0.003 0.000 0.265 524 E C 0.108 176.822 176.600 0.190 0.000 1.081 524 E CA 0.739 57.253 56.400 0.191 0.000 0.781 524 E CB -1.324 28.530 29.700 0.256 0.000 1.372 524 E HN 0.743 nan 8.360 nan 0.000 0.423 525 F N 0.030 119.947 119.950 -0.056 0.000 2.102 525 F HA -0.152 4.377 4.527 0.003 0.000 0.298 525 F C 1.700 177.388 175.800 -0.187 0.000 1.105 525 F CA 1.805 59.671 58.000 -0.223 0.000 1.239 525 F CB -0.095 38.569 39.000 -0.560 0.000 0.991 525 F HN 0.055 nan 8.300 nan 0.000 0.474 526 F N 0.697 120.780 119.950 0.222 0.000 2.259 526 F HA 0.003 4.531 4.527 0.003 0.000 0.298 526 F C 2.420 178.283 175.800 0.105 0.000 1.088 526 F CA 1.218 59.317 58.000 0.165 0.000 1.358 526 F CB -0.955 38.176 39.000 0.219 0.000 1.040 526 F HN -0.084 nan 8.300 nan 0.000 0.505 527 K N -0.367 120.160 120.400 0.212 0.000 2.025 527 K HA -0.188 4.134 4.320 0.003 0.000 0.207 527 K C 1.809 178.330 176.600 -0.132 0.000 1.049 527 K CA 1.759 58.072 56.287 0.042 0.000 0.933 527 K CB -0.222 32.260 32.500 -0.032 0.000 0.714 527 K HN 0.269 nan 8.250 nan 0.000 0.438 528 H N -1.376 117.671 119.070 -0.038 0.000 2.470 528 H HA -0.031 4.526 4.556 0.003 0.000 0.289 528 H C 1.519 176.735 175.328 -0.186 0.000 1.033 528 H CA 1.448 57.423 56.048 -0.121 0.000 1.331 528 H CB -0.013 29.651 29.762 -0.163 0.000 1.414 528 H HN 0.170 nan 8.280 nan 0.000 0.545 529 F N 1.071 120.850 119.950 -0.286 0.000 2.102 529 F HA -0.182 4.347 4.527 0.003 0.000 0.298 529 F C 2.467 178.157 175.800 -0.184 0.000 1.105 529 F CA 1.134 58.918 58.000 -0.360 0.000 1.239 529 F CB -0.417 38.229 39.000 -0.589 0.000 0.991 529 F HN 0.158 nan 8.300 nan 0.000 0.474 530 A N -0.158 122.733 122.820 0.118 0.000 1.908 530 A HA -0.233 4.089 4.320 0.003 0.000 0.218 530 A C 2.115 179.764 177.584 0.110 0.000 1.181 530 A CA 1.998 54.212 52.037 0.296 0.000 0.627 530 A CB -0.904 18.326 19.000 0.383 0.000 0.818 530 A HN 0.536 nan 8.150 nan 0.000 0.445 531 E N -0.917 119.266 120.200 -0.028 0.000 2.051 531 E HA -0.218 4.134 4.350 0.003 0.000 0.192 531 E C 2.063 178.575 176.600 -0.146 0.000 0.991 531 E CA 1.349 57.700 56.400 -0.081 0.000 0.799 531 E CB -0.113 29.512 29.700 -0.125 0.000 0.748 531 E HN 0.800 nan 8.360 nan 0.000 0.449 532 E N -0.189 119.844 120.200 -0.278 0.000 2.274 532 E HA -0.107 4.244 4.350 0.003 0.000 0.194 532 E C -0.021 176.129 176.600 -0.750 0.000 0.996 532 E CA 0.557 56.648 56.400 -0.515 0.000 0.840 532 E CB 0.319 29.623 29.700 -0.661 0.000 0.772 532 E HN 0.277 nan 8.360 nan 0.000 0.491 533 H N -1.039 117.888 119.070 -0.239 0.000 2.429 533 H HA 0.295 4.853 4.556 0.003 0.000 0.231 533 H C -0.495 174.992 175.328 0.266 0.000 1.416 533 H CA 0.044 56.064 56.048 -0.047 0.000 1.443 533 H CB 1.162 30.783 29.762 -0.234 0.000 1.591 533 H HN 0.073 nan 8.280 nan 0.000 0.507 534 A N 1.199 124.144 122.820 0.209 0.000 2.268 534 A HA 0.248 4.570 4.320 0.003 0.000 0.221 534 A C 2.039 179.696 177.584 0.122 0.000 1.287 534 A CA 0.701 52.850 52.037 0.187 0.000 0.902 534 A CB -0.350 18.688 19.000 0.063 0.000 0.877 534 A HN 0.608 nan 8.150 nan 0.000 0.487 535 A N -0.714 122.205 122.820 0.166 0.000 2.119 535 A HA 0.125 4.447 4.320 0.003 0.000 0.216 535 A C 0.908 178.201 177.584 -0.486 0.000 1.152 535 A CA 0.618 52.585 52.037 -0.118 0.000 0.708 535 A CB -0.143 18.825 19.000 -0.052 0.000 0.805 535 A HN 0.630 nan 8.150 nan 0.000 0.460 536 H N -1.243 117.762 119.070 -0.109 0.000 2.895 536 H HA 0.336 4.894 4.556 0.003 0.000 0.373 536 H C -0.274 175.024 175.328 -0.051 0.000 1.174 536 H CA 0.059 55.883 56.048 -0.373 0.000 1.144 536 H CB 1.430 30.518 29.762 -1.124 0.000 1.793 536 H HN 0.272 nan 8.280 nan 0.000 0.551 537 T N -2.175 112.431 114.554 0.087 0.000 2.788 537 T HA 0.028 4.380 4.350 0.003 0.000 0.280 537 T C 1.290 176.191 174.700 0.336 0.000 0.984 537 T CA -0.604 61.606 62.100 0.183 0.000 0.972 537 T CB 1.526 70.451 68.868 0.095 0.000 1.039 537 T HN 0.776 nan 8.240 nan 0.000 0.530 538 E N 0.526 120.914 120.200 0.313 0.000 2.085 538 E HA -0.251 4.101 4.350 0.003 0.000 0.194 538 E C 1.685 178.424 176.600 0.232 0.000 0.994 538 E CA 1.402 58.011 56.400 0.349 0.000 0.801 538 E CB -0.158 29.689 29.700 0.245 0.000 0.743 538 E HN 0.594 nan 8.360 nan 0.000 0.453 539 N N 0.498 119.284 118.700 0.144 0.000 2.120 539 N HA -0.132 4.609 4.740 0.003 0.000 0.188 539 N C 1.617 177.165 175.510 0.065 0.000 1.024 539 N CA 1.459 54.554 53.050 0.075 0.000 0.852 539 N CB -0.551 37.975 38.487 0.066 0.000 1.003 539 N HN 0.287 nan 8.380 nan 0.000 0.424 540 A N -0.034 122.844 122.820 0.098 0.000 1.877 540 A HA -0.118 4.203 4.320 0.003 0.000 0.216 540 A C 2.142 179.806 177.584 0.132 0.000 1.186 540 A CA 1.162 53.265 52.037 0.109 0.000 0.620 540 A CB -1.162 17.879 19.000 0.067 0.000 0.822 540 A HN 0.445 nan 8.150 nan 0.000 0.443 541 W N -0.541 120.840 121.300 0.135 0.000 2.358 541 W HA -0.109 4.553 4.660 0.003 0.000 0.303 541 W C 2.624 178.948 176.519 -0.325 0.000 1.208 541 W CA 1.367 58.725 57.345 0.022 0.000 1.274 541 W CB -0.103 29.498 29.460 0.235 0.000 1.138 541 W HN 0.299 nan 8.180 nan 0.000 0.515 542 R N 0.583 120.846 120.500 -0.396 0.000 2.081 542 R HA -0.190 4.152 4.340 0.003 0.000 0.235 542 R C 1.724 177.858 176.300 -0.278 0.000 1.131 542 R CA 2.267 57.787 56.100 -0.966 0.000 0.960 542 R CB -0.574 29.244 30.300 -0.803 0.000 0.856 542 R HN 0.020 nan 8.270 nan 0.000 0.436 543 D N -0.374 119.958 120.400 -0.113 0.000 2.144 543 D HA -0.136 4.505 4.640 0.003 0.000 0.200 543 D C 1.925 178.224 176.300 -0.003 0.000 0.978 543 D CA 0.830 54.819 54.000 -0.019 0.000 0.833 543 D CB 0.047 40.864 40.800 0.027 0.000 0.961 543 D HN 0.029 nan 8.370 nan 0.000 0.470 544 R N -0.487 119.946 120.500 -0.112 0.000 2.096 544 R HA -0.111 4.231 4.340 0.003 0.000 0.235 544 R C 1.992 178.249 176.300 -0.070 0.000 1.127 544 R CA 1.144 57.064 56.100 -0.301 0.000 0.968 544 R CB -0.937 28.815 30.300 -0.913 0.000 0.861 544 R HN 0.307 nan 8.270 nan 0.000 0.440 545 F N 0.401 120.269 119.950 -0.137 0.000 2.128 545 F HA 0.009 4.537 4.527 0.003 0.000 0.295 545 F C 1.890 177.684 175.800 -0.011 0.000 1.100 545 F CA 1.378 59.349 58.000 -0.047 0.000 1.260 545 F CB -0.163 38.880 39.000 0.072 0.000 1.009 545 F HN -0.090 nan 8.300 nan 0.000 0.476 546 R N 0.376 120.765 120.500 -0.186 0.000 2.062 546 R HA -0.086 4.256 4.340 0.003 0.000 0.231 546 R C 2.113 178.277 176.300 -0.227 0.000 1.136 546 R CA 1.518 57.447 56.100 -0.284 0.000 0.948 546 R CB -0.269 29.992 30.300 -0.064 0.000 0.845 546 R HN 0.162 nan 8.270 nan 0.000 0.430 547 K N -0.536 119.797 120.400 -0.112 0.000 2.186 547 K HA 0.017 4.339 4.320 0.003 0.000 0.202 547 K C 1.703 178.081 176.600 -0.370 0.000 1.052 547 K CA 1.211 57.383 56.287 -0.191 0.000 0.965 547 K CB 0.074 32.505 32.500 -0.114 0.000 0.746 547 K HN 0.133 nan 8.250 nan 0.000 0.457 548 F N 0.074 119.913 119.950 -0.185 0.000 2.536 548 F HA 0.195 4.724 4.527 0.002 0.000 0.278 548 F C 2.199 177.903 175.800 -0.160 0.000 0.945 548 F CA -0.191 57.708 58.000 -0.168 0.000 1.244 548 F CB -0.658 38.201 39.000 -0.236 0.000 1.118 548 F HN -0.226 nan 8.300 nan 0.000 0.725 549 L N 0.244 121.455 121.223 -0.020 0.000 1.970 549 L HA -0.244 4.098 4.340 0.003 0.000 0.212 549 L C 2.312 179.133 176.870 -0.082 0.000 1.071 549 L CA 1.695 56.495 54.840 -0.066 0.000 0.751 549 L CB -0.632 41.403 42.059 -0.041 0.000 0.889 549 L HN 0.200 nan 8.230 nan 0.000 0.432 550 L N -0.877 120.175 121.223 -0.284 0.000 2.191 550 L HA -0.211 4.131 4.340 0.003 0.000 0.212 550 L C 2.714 179.515 176.870 -0.115 0.000 1.103 550 L CA 0.994 55.678 54.840 -0.259 0.000 0.769 550 L CB -0.627 41.167 42.059 -0.442 0.000 0.908 550 L HN 0.312 nan 8.230 nan 0.000 0.438 551 A N -0.736 122.022 122.820 -0.103 0.000 1.872 551 A HA -0.260 4.062 4.320 0.003 0.000 0.214 551 A C 2.130 179.731 177.584 0.029 0.000 1.187 551 A CA 1.291 53.286 52.037 -0.071 0.000 0.614 551 A CB -0.760 18.152 19.000 -0.146 0.000 0.826 551 A HN 0.416 nan 8.150 nan 0.000 0.442 552 Y N 0.031 120.304 120.300 -0.045 0.000 2.337 552 Y HA 0.310 4.861 4.550 0.002 0.000 0.293 552 Y C 1.015 176.945 175.900 0.050 0.000 1.123 552 Y CA 1.002 59.114 58.100 0.021 0.000 1.201 552 Y CB -0.086 38.425 38.460 0.085 0.000 1.011 552 Y HN 0.631 nan 8.280 nan 0.000 0.545 553 G N -0.120 108.846 108.800 0.277 0.000 3.225 553 G HA2 -0.178 3.784 3.960 0.003 0.000 0.686 553 G HA3 -0.178 3.784 3.960 0.003 0.000 0.686 553 G C 0.233 175.317 174.900 0.307 0.000 1.105 553 G CA -0.265 44.961 45.100 0.210 0.000 0.831 553 G HN 0.314 nan 8.290 nan 0.000 0.578 554 I N 1.094 121.796 120.570 0.219 0.000 2.127 554 I HA -0.175 3.997 4.170 0.003 0.000 0.241 554 I C 2.421 178.695 176.117 0.262 0.000 1.075 554 I CA 1.819 63.253 61.300 0.223 0.000 1.334 554 I CB -0.207 37.894 38.000 0.169 0.000 1.040 554 I HN 0.604 nan 8.210 nan 0.000 0.405 555 D N 0.940 121.475 120.400 0.225 0.000 2.117 555 D HA -0.173 4.469 4.640 0.003 0.000 0.197 555 D C 1.714 178.165 176.300 0.252 0.000 0.987 555 D CA 1.617 55.745 54.000 0.212 0.000 0.829 555 D CB -0.552 40.347 40.800 0.165 0.000 0.961 555 D HN 0.428 nan 8.370 nan 0.000 0.460 556 D N -0.127 120.437 120.400 0.274 0.000 2.104 556 D HA -0.190 4.451 4.640 0.003 0.000 0.194 556 D C 1.891 178.517 176.300 0.543 0.000 0.994 556 D CA 0.816 54.999 54.000 0.305 0.000 0.830 556 D CB -0.379 40.510 40.800 0.148 0.000 0.959 556 D HN 0.222 nan 8.370 nan 0.000 0.452 557 Y N 0.907 121.551 120.300 0.575 0.000 2.224 557 Y HA -0.115 4.437 4.550 0.002 0.000 0.289 557 Y C 1.921 178.059 175.900 0.396 0.000 1.146 557 Y CA 1.124 59.475 58.100 0.418 0.000 1.182 557 Y CB -0.068 38.411 38.460 0.032 0.000 0.983 557 Y HN -0.016 nan 8.280 nan 0.000 0.524 558 I N -0.588 120.222 120.570 0.399 0.000 2.252 558 I HA -0.325 3.847 4.170 0.003 0.000 0.245 558 I C 2.534 178.801 176.117 0.250 0.000 1.102 558 I CA 1.552 63.069 61.300 0.362 0.000 1.385 558 I CB -0.677 37.503 38.000 0.301 0.000 1.064 558 I HN 0.292 nan 8.210 nan 0.000 0.414 559 S N 0.748 116.577 115.700 0.214 0.000 2.356 559 S HA -0.289 4.183 4.470 0.003 0.000 0.223 559 S C 2.092 176.755 174.600 0.105 0.000 1.032 559 S CA 1.193 59.483 58.200 0.150 0.000 1.005 559 S CB -1.115 62.172 63.200 0.144 0.000 0.867 559 S HN 0.525 nan 8.310 nan 0.000 0.449 560 Y N 1.737 122.050 120.300 0.021 0.000 2.070 560 Y HA -0.238 4.313 4.550 0.003 0.000 0.280 560 Y C 2.400 178.215 175.900 -0.142 0.000 1.148 560 Y CA 1.697 59.762 58.100 -0.058 0.000 1.125 560 Y CB -1.186 37.239 38.460 -0.057 0.000 0.975 560 Y HN 0.276 nan 8.280 nan 0.000 0.492 561 Y N 1.394 121.325 120.300 -0.614 0.000 2.097 561 Y HA -0.265 4.287 4.550 0.003 0.000 0.282 561 Y C 2.343 177.918 175.900 -0.541 0.000 1.152 561 Y CA 2.472 60.163 58.100 -0.681 0.000 1.136 561 Y CB -0.643 37.519 38.460 -0.498 0.000 0.975 561 Y HN 0.340 nan 8.280 nan 0.000 0.498 562 E N -0.153 120.008 120.200 -0.066 0.000 2.153 562 E HA -0.170 4.181 4.350 0.003 0.000 0.194 562 E C 1.880 178.389 176.600 -0.152 0.000 0.988 562 E CA 0.751 57.108 56.400 -0.072 0.000 0.811 562 E CB -0.344 29.390 29.700 0.056 0.000 0.746 562 E HN 0.522 nan 8.360 nan 0.000 0.466 563 A N 1.306 124.021 122.820 -0.175 0.000 2.247 563 A HA -0.080 4.242 4.320 0.003 0.000 0.205 563 A C 0.408 177.858 177.584 -0.223 0.000 1.261 563 A CA 0.656 52.599 52.037 -0.158 0.000 0.853 563 A CB -0.120 18.818 19.000 -0.103 0.000 0.793 563 A HN 0.034 nan 8.150 nan 0.000 0.487 573 P HA 0.131 nan 4.420 nan 0.000 0.272 573 P C 0.124 177.512 177.300 0.147 0.000 1.223 573 P CA 0.247 63.487 63.100 0.233 0.000 0.784 573 P CB 0.426 32.209 31.700 0.138 0.000 0.923 574 M N 1.307 120.906 119.600 -0.001 0.000 2.252 574 M HA 0.109 4.591 4.480 0.003 0.000 0.333 574 M C 0.594 176.966 176.300 0.120 0.000 1.111 574 M CA 1.039 56.343 55.300 0.007 0.000 1.140 574 M CB -0.149 32.382 32.600 -0.116 0.000 1.538 574 M HN 0.298 nan 8.290 nan 0.000 0.448 575 K N 1.204 121.758 120.400 0.256 0.000 2.575 575 K HA 0.264 4.585 4.320 0.003 0.000 0.279 575 K C -0.755 176.014 176.600 0.283 0.000 0.969 575 K CA -0.582 55.882 56.287 0.294 0.000 0.868 575 K CB 1.105 33.702 32.500 0.163 0.000 1.457 575 K HN 0.575 nan 8.250 nan 0.000 0.426 576 N N 2.039 120.901 118.700 0.271 0.000 2.705 576 N HA -0.155 4.587 4.740 0.003 0.000 0.255 576 N C -0.844 174.672 175.510 0.011 0.000 1.008 576 N CA 0.566 53.692 53.050 0.127 0.000 0.742 576 N CB -0.499 38.039 38.487 0.086 0.000 0.906 576 N HN 0.469 nan 8.380 nan 0.000 0.541 577 L N -0.273 120.853 121.223 -0.162 0.000 2.858 577 L HA 0.277 4.619 4.340 0.003 0.000 0.251 577 L C 1.095 177.699 176.870 -0.443 0.000 1.149 577 L CA 0.346 54.970 54.840 -0.360 0.000 0.955 577 L CB -0.510 41.240 42.059 -0.515 0.000 1.289 577 L HN 0.163 nan 8.230 nan 0.000 0.542 588 T N 3.550 118.067 114.554 -0.062 0.000 2.871 588 T HA 0.258 4.610 4.350 0.003 0.000 0.296 588 T C -2.030 172.604 174.700 -0.109 0.000 0.998 588 T CA 0.294 62.355 62.100 -0.065 0.000 1.162 588 T CB -0.248 68.591 68.868 -0.048 0.000 0.947 588 T HN 0.247 nan 8.240 nan 0.000 0.536 589 P HA 0.349 nan 4.420 nan 0.000 0.272 589 P C 0.758 177.929 177.300 -0.214 0.000 1.240 589 P CA 0.022 63.032 63.100 -0.149 0.000 0.791 589 P CB 0.366 32.023 31.700 -0.071 0.000 0.978 590 G N 0.424 109.030 108.800 -0.323 0.000 2.198 590 G HA2 -0.230 3.731 3.960 0.003 0.000 0.257 590 G HA3 -0.230 3.731 3.960 0.003 0.000 0.257 590 G C 0.097 174.795 174.900 -0.336 0.000 1.042 590 G CA -0.069 44.638 45.100 -0.655 0.000 0.791 590 G HN 0.687 nan 8.290 nan 0.000 0.502 591 N N -0.307 118.226 118.700 -0.279 0.000 2.790 591 N HA 0.389 5.131 4.740 0.003 0.000 0.256 591 N C -0.816 174.590 175.510 -0.172 0.000 1.409 591 N CA -0.798 52.178 53.050 -0.124 0.000 0.799 591 N CB 0.235 38.652 38.487 -0.117 0.000 1.170 591 N HN 0.191 nan 8.380 nan 0.000 0.507 592 Y N 1.673 122.016 120.300 0.071 0.000 2.802 592 Y HA 0.255 4.806 4.550 0.003 0.000 0.330 592 Y C 0.697 176.662 175.900 0.108 0.000 1.193 592 Y CA -0.941 57.218 58.100 0.098 0.000 1.427 592 Y CB -0.295 38.253 38.460 0.146 0.000 1.357 592 Y HN 0.391 nan 8.280 nan 0.000 0.501 593 N N -0.712 118.073 118.700 0.141 0.000 2.418 593 N HA 0.289 5.031 4.740 0.003 0.000 0.283 593 N C 0.215 175.791 175.510 0.111 0.000 1.267 593 N CA -0.650 52.471 53.050 0.118 0.000 0.975 593 N CB 0.007 38.533 38.487 0.065 0.000 1.167 593 N HN 0.279 nan 8.380 nan 0.000 0.581 594 S N 0.000 115.751 115.700 0.085 0.000 2.498 594 S HA 0.000 4.472 4.470 0.003 0.000 0.327 594 S CA 0.000 58.241 58.200 0.068 0.000 1.107 594 S CB 0.000 63.228 63.200 0.046 0.000 0.593 594 S HN 0.000 nan 8.310 nan 0.000 0.517