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 1c12_1_B DATA FIRST_RESID 33 DATA SEQUENCE AXNXXXXXXX XXXXWXXYXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXSLXXXXXX WXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXQV QLQESGPGLV KPSQSLSLTc TVTGYSITDY DATA SEQUENCE XWXWIRQFPG NKLEXMGXIS YSGSTSYSPS LKSRISLTRD TSKNQFFLQV DATA SEQUENCE TTEDTATYYc VTXXTWLRSY XGQGTTVTVS SASTKGPSVY PLAPGSKAXA DATA SEQUENCE ASMVTLGcLV KGYFPEPVTV TWNSGSLSSG VHTFPAVLQS DLYTLSSSVT DATA SEQUENCE VPSSPRPSET VTcNVAHPAS STKVDKKIVP E 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 33 A HA 0.000 nan 4.320 nan 0.000 0.244 33 A C 0.000 177.050 177.584 -0.889 0.000 1.274 33 A CA 0.000 51.647 52.037 -0.651 0.000 0.836 33 A CB 0.000 18.321 19.000 -1.132 0.000 0.831 302 V N 2.488 122.256 119.914 -0.243 0.000 2.530 302 V HA 0.403 4.522 4.120 -0.001 0.000 0.282 302 V C -0.276 175.570 176.094 -0.413 0.000 1.048 302 V CA 0.043 62.058 62.300 -0.475 0.000 0.997 302 V CB 1.089 32.256 31.823 -1.093 0.000 0.987 302 V HN 0.683 nan 8.190 nan 0.000 0.477 303 Q N 3.969 123.670 119.800 -0.164 0.000 2.315 303 Q HA 0.632 4.972 4.340 -0.001 0.000 0.273 303 Q C -1.783 174.241 176.000 0.040 0.000 1.053 303 Q CA -0.721 55.066 55.803 -0.026 0.000 0.817 303 Q CB 2.630 31.377 28.738 0.014 0.000 1.326 303 Q HN 0.524 nan 8.270 nan 0.000 0.423 304 L N 2.822 124.105 121.223 0.099 0.000 2.333 304 L HA 0.420 4.759 4.340 -0.001 0.000 0.280 304 L C -0.867 176.062 176.870 0.097 0.000 1.004 304 L CA -0.171 54.738 54.840 0.114 0.000 0.820 304 L CB 1.778 43.937 42.059 0.167 0.000 1.247 304 L HN 0.543 nan 8.230 nan 0.000 0.416 305 Q N 1.584 121.420 119.800 0.059 0.000 2.304 305 Q HA 0.704 5.044 4.340 -0.001 0.000 0.270 305 Q C -1.168 174.861 176.000 0.048 0.000 1.035 305 Q CA -0.945 54.895 55.803 0.062 0.000 0.781 305 Q CB 2.425 31.195 28.738 0.053 0.000 1.261 305 Q HN 0.418 nan 8.270 nan 0.000 0.444 306 E N 1.192 121.438 120.200 0.076 0.000 2.319 306 E HA 0.595 4.944 4.350 -0.001 0.000 0.268 306 E C -0.897 175.754 176.600 0.085 0.000 1.050 306 E CA -0.239 56.228 56.400 0.112 0.000 0.878 306 E CB 1.738 31.542 29.700 0.173 0.000 1.066 306 E HN 0.627 nan 8.360 nan 0.000 0.406 307 S N -0.000 115.754 115.700 0.091 0.000 2.570 307 S HA 0.905 5.374 4.470 -0.001 0.000 0.270 307 S C -0.686 173.933 174.600 0.031 0.000 1.149 307 S CA -0.469 57.763 58.200 0.053 0.000 0.837 307 S CB 2.062 65.294 63.200 0.054 0.000 1.124 307 S HN 0.819 nan 8.310 nan 0.000 0.465 308 G N 1.943 110.743 108.800 -0.000 0.000 2.316 308 G HA2 0.304 4.264 3.960 -0.001 0.000 0.468 308 G HA3 0.304 4.264 3.960 -0.001 0.000 0.468 308 G C -3.430 171.443 174.900 -0.045 0.000 1.523 308 G CA -1.011 44.068 45.100 -0.035 0.000 0.972 308 G HN 0.588 nan 8.290 nan 0.000 0.667 309 P HA 0.309 nan 4.420 nan 0.000 0.266 309 P C 0.951 178.220 177.300 -0.052 0.000 1.195 309 P CA 0.655 63.727 63.100 -0.047 0.000 0.768 309 P CB 1.064 32.736 31.700 -0.046 0.000 0.838 310 G N 2.050 110.828 108.800 -0.036 0.000 3.233 310 G HA2 0.252 4.211 3.960 -0.001 0.000 0.227 310 G HA3 0.252 4.211 3.960 -0.001 0.000 0.227 310 G C -0.058 174.836 174.900 -0.009 0.000 1.175 310 G CA 0.060 45.144 45.100 -0.027 0.000 0.781 310 G HN 0.439 nan 8.290 nan 0.000 0.542 311 L N 1.105 122.326 121.223 -0.003 0.000 2.470 311 L HA 0.647 4.987 4.340 -0.001 0.000 0.268 311 L C -1.400 175.490 176.870 0.032 0.000 0.964 311 L CA -0.572 54.292 54.840 0.040 0.000 0.839 311 L CB 2.068 44.162 42.059 0.059 0.000 1.276 311 L HN -0.157 nan 8.230 nan 0.000 0.403 312 V N 4.272 124.215 119.914 0.048 0.000 2.789 312 V HA 0.482 4.601 4.120 -0.001 0.000 0.311 312 V C -0.187 175.932 176.094 0.043 0.000 1.073 312 V CA -1.007 61.305 62.300 0.021 0.000 0.921 312 V CB 2.696 34.510 31.823 -0.015 0.000 1.009 312 V HN 0.640 nan 8.190 nan 0.000 0.426 313 K N 3.893 124.307 120.400 0.023 0.000 2.174 313 K HA 0.448 4.767 4.320 -0.001 0.000 0.275 313 K C -2.607 173.997 176.600 0.006 0.000 1.015 313 K CA -1.614 54.684 56.287 0.018 0.000 0.933 313 K CB 1.063 33.568 32.500 0.008 0.000 1.025 313 K HN 0.369 nan 8.250 nan 0.000 0.463 314 P HA -0.135 nan 4.420 nan 0.000 0.265 314 P C 0.178 177.473 177.300 -0.008 0.000 1.187 314 P CA 0.633 63.733 63.100 0.000 0.000 0.766 314 P CB 0.684 32.381 31.700 -0.005 0.000 0.820 315 S N -0.383 115.311 115.700 -0.009 0.000 2.319 315 S HA -0.173 4.297 4.470 -0.001 0.000 0.253 315 S C 0.505 175.093 174.600 -0.020 0.000 1.235 315 S CA 0.619 58.810 58.200 -0.014 0.000 1.388 315 S CB -1.716 61.476 63.200 -0.014 0.000 1.723 315 S HN 0.482 nan 8.310 nan 0.000 0.611 316 Q N 1.836 121.623 119.800 -0.022 0.000 2.173 316 Q HA 0.733 5.073 4.340 -0.001 0.000 0.186 316 Q C 0.396 176.370 176.000 -0.044 0.000 1.018 316 Q CA 0.269 56.053 55.803 -0.032 0.000 1.064 316 Q CB 1.253 29.973 28.738 -0.029 0.000 1.130 316 Q HN 0.853 nan 8.270 nan 0.000 0.553 317 S N -0.410 115.254 115.700 -0.060 0.000 2.537 317 S HA 0.635 5.105 4.470 -0.001 0.000 0.301 317 S C -0.437 174.096 174.600 -0.111 0.000 1.092 317 S CA -0.908 57.242 58.200 -0.084 0.000 1.048 317 S CB 0.996 64.142 63.200 -0.090 0.000 1.053 317 S HN 0.531 nan 8.310 nan 0.000 0.501 318 L N 2.908 124.041 121.223 -0.151 0.000 2.275 318 L HA 0.688 5.028 4.340 -0.001 0.000 0.288 318 L C -0.370 176.340 176.870 -0.267 0.000 1.046 318 L CA -0.108 54.599 54.840 -0.221 0.000 0.805 318 L CB 1.354 43.236 42.059 -0.295 0.000 1.193 318 L HN 0.982 nan 8.230 nan 0.000 0.426 319 S N 6.200 121.749 115.700 -0.251 0.000 2.647 319 S HA 0.696 5.166 4.470 -0.001 0.000 0.300 319 S C -1.214 173.243 174.600 -0.238 0.000 1.129 319 S CA -0.846 57.208 58.200 -0.244 0.000 1.029 319 S CB 1.591 64.684 63.200 -0.179 0.000 1.007 319 S HN 0.474 nan 8.310 nan 0.000 0.484 320 L N 2.599 123.648 121.223 -0.290 0.000 2.323 320 L HA 0.726 5.065 4.340 -0.001 0.000 0.265 320 L C 0.227 177.132 176.870 0.059 0.000 1.012 320 L CA -0.265 54.460 54.840 -0.191 0.000 0.820 320 L CB 1.936 43.765 42.059 -0.383 0.000 1.334 320 L HN 0.883 nan 8.230 nan 0.000 0.427 321 T N 0.485 115.154 114.554 0.192 0.000 2.841 321 T HA 0.371 4.721 4.350 -0.001 0.000 0.283 321 T C -0.927 173.865 174.700 0.154 0.000 1.000 321 T CA -0.296 61.984 62.100 0.300 0.000 0.977 321 T CB 1.545 70.603 68.868 0.317 0.000 0.979 321 T HN 0.630 nan 8.240 nan 0.000 0.446 322 c N 4.098 122.632 118.600 -0.110 0.000 2.321 322 c HA 0.593 5.163 4.570 -0.001 0.000 0.323 322 c C 0.348 174.294 174.090 -0.240 0.000 1.191 322 c CA -0.355 55.788 56.329 -0.309 0.000 1.455 322 c CB -1.041 40.884 42.510 -0.975 0.000 2.083 322 c HN 0.924 nan 8.230 nan 0.000 0.442 323 T N 5.555 120.059 114.554 -0.082 0.000 2.749 323 T HA 0.377 4.727 4.350 -0.001 0.000 0.295 323 T C -0.021 174.672 174.700 -0.013 0.000 0.936 323 T CA -0.095 61.980 62.100 -0.041 0.000 1.060 323 T CB 0.770 69.638 68.868 -0.001 0.000 0.904 323 T HN 0.554 nan 8.240 nan 0.000 0.500 324 V N 4.522 124.424 119.914 -0.019 0.000 2.394 324 V HA 0.664 4.784 4.120 -0.001 0.000 0.282 324 V C 0.582 176.674 176.094 -0.003 0.000 1.031 324 V CA -0.723 61.583 62.300 0.009 0.000 0.881 324 V CB 1.495 33.284 31.823 -0.056 0.000 0.982 324 V HN 1.037 nan 8.190 nan 0.000 0.451 325 T N 1.209 115.773 114.554 0.018 0.000 2.893 325 T HA 0.675 5.024 4.350 -0.001 0.000 0.293 325 T C 0.582 175.295 174.700 0.023 0.000 1.027 325 T CA 0.375 62.481 62.100 0.012 0.000 0.988 325 T CB 1.696 70.569 68.868 0.008 0.000 1.043 325 T HN 1.722 nan 8.240 nan 0.000 0.461 326 G N 0.918 109.739 108.800 0.035 0.000 2.179 326 G HA2 -0.132 3.828 3.960 -0.001 0.000 0.220 326 G HA3 -0.132 3.828 3.960 -0.001 0.000 0.220 326 G C -0.271 174.730 174.900 0.169 0.000 0.990 326 G CA 0.221 45.357 45.100 0.060 0.000 0.646 326 G HN 1.342 nan 8.290 nan 0.000 0.517 327 Y N -0.164 120.146 120.300 0.016 0.000 2.620 327 Y HA 0.548 5.097 4.550 -0.000 0.000 0.331 327 Y C -0.658 175.254 175.900 0.020 0.000 1.173 327 Y CA -0.165 57.979 58.100 0.074 0.000 1.076 327 Y CB 1.245 39.828 38.460 0.204 0.000 1.336 327 Y HN 0.482 nan 8.280 nan 0.000 0.459 328 S N 4.810 120.235 115.700 -0.458 0.000 2.438 328 S HA 0.293 4.762 4.470 -0.001 0.000 0.293 328 S C 1.034 175.546 174.600 -0.147 0.000 1.141 328 S CA -0.543 57.480 58.200 -0.294 0.000 1.080 328 S CB -0.016 62.986 63.200 -0.331 0.000 0.978 328 S HN 0.681 nan 8.310 nan 0.000 0.479 329 I N 3.175 123.551 120.570 -0.323 0.000 3.164 329 I HA 0.042 4.212 4.170 -0.001 0.000 0.278 329 I C 0.928 176.961 176.117 -0.140 0.000 1.320 329 I CA 0.732 61.670 61.300 -0.602 0.000 1.422 329 I CB -1.013 36.239 38.000 -1.248 0.000 1.066 329 I HN 0.618 nan 8.210 nan 0.000 0.503 330 T N -2.354 112.171 114.554 -0.048 0.000 3.242 330 T HA 0.270 4.620 4.350 -0.001 0.000 0.253 330 T C 0.120 174.879 174.700 0.099 0.000 0.946 330 T CA -0.690 61.441 62.100 0.052 0.000 0.944 330 T CB -0.226 68.636 68.868 -0.010 0.000 1.122 330 T HN 0.235 nan 8.240 nan 0.000 0.546 331 D N 1.140 121.351 120.400 -0.316 0.000 2.433 331 D HA 0.371 5.010 4.640 -0.001 0.000 0.255 331 D C 0.283 176.227 176.300 -0.594 0.000 1.226 331 D CA -0.324 53.086 54.000 -0.982 0.000 1.015 331 D CB 0.428 40.404 40.800 -1.373 0.000 1.091 331 D HN 0.483 nan 8.370 nan 0.000 0.527 337 I N 1.179 121.988 120.570 0.398 0.000 2.828 337 I HA 0.902 5.071 4.170 -0.001 0.000 0.302 337 I C -0.789 175.444 176.117 0.193 0.000 1.101 337 I CA -1.537 59.912 61.300 0.248 0.000 1.031 337 I CB 2.162 40.321 38.000 0.265 0.000 1.231 337 I HN 0.434 nan 8.210 nan 0.000 0.427 338 R N 3.005 123.462 120.500 -0.070 0.000 2.795 338 R HA 0.587 4.926 4.340 -0.001 0.000 0.275 338 R C -1.244 174.862 176.300 -0.324 0.000 0.981 338 R CA -0.843 55.030 56.100 -0.379 0.000 0.917 338 R CB 1.505 31.212 30.300 -0.989 0.000 1.202 338 R HN 0.743 nan 8.270 nan 0.000 0.469 339 Q N 2.477 122.148 119.800 -0.214 0.000 2.341 339 Q HA 0.358 4.698 4.340 -0.001 0.000 0.268 339 Q C -1.350 174.571 176.000 -0.131 0.000 1.013 339 Q CA -0.653 55.096 55.803 -0.090 0.000 0.798 339 Q CB 1.003 29.830 28.738 0.149 0.000 1.253 339 Q HN 0.594 nan 8.270 nan 0.000 0.457 340 F N 3.938 123.915 119.950 0.043 0.000 2.380 340 F HA 0.323 4.850 4.527 -0.001 0.000 0.325 340 F C -1.634 174.201 175.800 0.059 0.000 1.136 340 F CA -2.194 55.830 58.000 0.040 0.000 1.171 340 F CB 0.639 39.662 39.000 0.039 0.000 1.230 340 F HN 0.476 nan 8.300 nan 0.000 0.554 341 P HA 0.169 nan 4.420 nan 0.000 0.264 341 P C 0.341 177.737 177.300 0.160 0.000 1.229 341 P CA 0.614 63.824 63.100 0.183 0.000 0.780 341 P CB 0.309 32.107 31.700 0.163 0.000 0.808 342 G N 3.111 111.993 108.800 0.138 0.000 2.559 342 G HA2 -0.161 3.798 3.960 -0.001 0.000 0.202 342 G HA3 -0.161 3.798 3.960 -0.001 0.000 0.202 342 G C 0.573 175.540 174.900 0.111 0.000 0.992 342 G CA 0.056 45.222 45.100 0.111 0.000 0.764 342 G HN 0.510 nan 8.290 nan 0.000 0.525 343 N N -0.814 117.960 118.700 0.123 0.000 2.965 343 N HA -0.186 4.553 4.740 -0.001 0.000 0.232 343 N C 0.668 176.246 175.510 0.113 0.000 0.913 343 N CA 1.494 54.605 53.050 0.101 0.000 0.981 343 N CB -0.558 37.970 38.487 0.068 0.000 1.077 343 N HN 0.689 nan 8.380 nan 0.000 0.589 344 K N 1.799 122.298 120.400 0.165 0.000 2.451 344 K HA 0.254 4.573 4.320 -0.001 0.000 0.280 344 K C -0.260 176.449 176.600 0.182 0.000 1.020 344 K CA 0.281 56.686 56.287 0.197 0.000 1.008 344 K CB 0.442 33.105 32.500 0.272 0.000 0.917 344 K HN 0.108 nan 8.250 nan 0.000 0.478 345 L N 3.614 124.916 121.223 0.133 0.000 2.325 345 L HA 0.451 4.790 4.340 -0.001 0.000 0.278 345 L C 0.096 177.033 176.870 0.110 0.000 1.023 345 L CA -0.383 54.507 54.840 0.083 0.000 0.811 345 L CB 1.658 43.776 42.059 0.098 0.000 1.249 345 L HN 0.801 nan 8.230 nan 0.000 0.431 352 S N 5.280 121.089 115.700 0.182 0.000 2.640 352 S HA 0.244 4.713 4.470 -0.001 0.000 0.262 352 S C 0.986 175.654 174.600 0.114 0.000 1.232 352 S CA 0.348 58.585 58.200 0.061 0.000 0.988 352 S CB 0.418 63.563 63.200 -0.092 0.000 1.034 352 S HN 0.802 nan 8.310 nan 0.000 0.569 353 Y N -0.593 119.784 120.300 0.127 0.000 2.509 353 Y HA 0.168 4.717 4.550 -0.001 0.000 0.293 353 Y C 2.034 177.959 175.900 0.041 0.000 1.133 353 Y CA 0.442 58.608 58.100 0.109 0.000 1.283 353 Y CB -0.988 37.520 38.460 0.081 0.000 1.001 353 Y HN 0.608 nan 8.280 nan 0.000 0.555 354 S N -0.799 114.579 115.700 -0.536 0.000 2.575 354 S HA 0.428 4.897 4.470 -0.001 0.000 0.215 354 S C 1.675 176.193 174.600 -0.138 0.000 0.966 354 S CA 0.145 58.141 58.200 -0.340 0.000 0.911 354 S CB -0.320 62.594 63.200 -0.477 0.000 0.780 354 S HN 0.980 nan 8.310 nan 0.000 0.514 355 G N 0.413 109.165 108.800 -0.081 0.000 2.175 355 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.244 355 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.244 355 G C 0.125 175.023 174.900 -0.003 0.000 0.982 355 G CA 0.058 45.149 45.100 -0.016 0.000 0.641 355 G HN 0.589 nan 8.290 nan 0.000 0.527 356 S N 0.838 116.523 115.700 -0.025 0.000 2.584 356 S HA 0.684 5.153 4.470 -0.001 0.000 0.273 356 S C 0.538 175.157 174.600 0.032 0.000 1.311 356 S CA 0.536 58.731 58.200 -0.009 0.000 1.034 356 S CB 1.397 64.585 63.200 -0.019 0.000 0.939 356 S HN 1.181 nan 8.310 nan 0.000 0.513 357 T N -0.237 114.273 114.554 -0.073 0.000 2.887 357 T HA 0.735 5.084 4.350 -0.001 0.000 0.288 357 T C -0.839 173.587 174.700 -0.456 0.000 1.021 357 T CA -0.796 61.169 62.100 -0.225 0.000 1.000 357 T CB 1.434 70.076 68.868 -0.377 0.000 1.034 357 T HN 0.291 nan 8.240 nan 0.000 0.467 358 S N 1.802 117.158 115.700 -0.574 0.000 2.707 358 S HA 0.607 5.076 4.470 -0.001 0.000 0.303 358 S C -1.551 172.816 174.600 -0.389 0.000 1.132 358 S CA -0.734 57.163 58.200 -0.505 0.000 1.046 358 S CB 0.365 63.208 63.200 -0.596 0.000 1.004 358 S HN 0.651 nan 8.310 nan 0.000 0.483 359 Y N 0.716 120.968 120.300 -0.080 0.000 2.528 359 Y HA 0.614 5.164 4.550 -0.001 0.000 0.335 359 Y C 0.824 176.687 175.900 -0.062 0.000 1.093 359 Y CA -1.441 56.562 58.100 -0.162 0.000 1.134 359 Y CB 0.965 39.374 38.460 -0.086 0.000 1.253 359 Y HN 0.558 nan 8.280 nan 0.000 0.478 360 S N 2.426 118.137 115.700 0.018 0.000 2.549 360 S HA 0.119 4.588 4.470 -0.001 0.000 0.283 360 S C -1.702 172.990 174.600 0.153 0.000 1.320 360 S CA -1.021 57.284 58.200 0.175 0.000 1.058 360 S CB 0.604 63.873 63.200 0.115 0.000 0.882 360 S HN 0.457 nan 8.310 nan 0.000 0.498 361 P HA -0.151 nan 4.420 nan 0.000 0.216 361 P C 1.467 178.820 177.300 0.089 0.000 1.157 361 P CA 1.756 64.927 63.100 0.117 0.000 0.880 361 P CB -0.086 31.679 31.700 0.108 0.000 0.791 362 S N -2.263 113.491 115.700 0.089 0.000 2.555 362 S HA -0.025 4.445 4.470 -0.001 0.000 0.230 362 S C 1.336 175.966 174.600 0.050 0.000 0.978 362 S CA 0.798 59.039 58.200 0.069 0.000 0.934 362 S CB -0.682 62.566 63.200 0.080 0.000 0.766 362 S HN -0.036 nan 8.310 nan 0.000 0.533 363 L N 0.246 121.492 121.223 0.038 0.000 2.817 363 L HA 0.468 4.807 4.340 -0.001 0.000 0.248 363 L C 1.929 178.768 176.870 -0.051 0.000 1.133 363 L CA 0.194 55.028 54.840 -0.011 0.000 0.935 363 L CB -0.669 41.368 42.059 -0.037 0.000 1.266 363 L HN 0.127 nan 8.230 nan 0.000 0.535 364 K N 0.337 120.744 120.400 0.011 0.000 2.189 364 K HA -0.213 4.107 4.320 -0.001 0.000 0.207 364 K C 2.026 178.619 176.600 -0.012 0.000 1.046 364 K CA 1.925 58.235 56.287 0.039 0.000 0.928 364 K CB 0.126 32.691 32.500 0.109 0.000 0.720 364 K HN 0.448 nan 8.250 nan 0.000 0.458 365 S N -0.701 114.988 115.700 -0.017 0.000 2.501 365 S HA 0.064 4.534 4.470 -0.001 0.000 0.220 365 S C 1.583 176.151 174.600 -0.053 0.000 0.997 365 S CA -0.018 58.169 58.200 -0.021 0.000 0.919 365 S CB 0.240 63.438 63.200 -0.004 0.000 0.778 365 S HN 0.236 nan 8.310 nan 0.000 0.523 366 R N -0.337 120.115 120.500 -0.080 0.000 2.344 366 R HA 0.492 4.831 4.340 -0.001 0.000 0.209 366 R C 0.291 176.496 176.300 -0.158 0.000 0.886 366 R CA -0.048 55.997 56.100 -0.093 0.000 1.040 366 R CB 0.335 30.598 30.300 -0.062 0.000 1.114 366 R HN 0.400 nan 8.270 nan 0.000 0.547 367 I N 0.361 120.776 120.570 -0.259 0.000 2.566 367 I HA 0.187 4.357 4.170 -0.001 0.000 0.303 367 I C -0.762 175.025 176.117 -0.549 0.000 0.983 367 I CA -0.264 60.792 61.300 -0.406 0.000 1.235 367 I CB 1.788 39.492 38.000 -0.495 0.000 1.386 367 I HN -0.136 nan 8.210 nan 0.000 0.494 368 S N 6.773 122.223 115.700 -0.417 0.000 2.652 368 S HA 0.464 4.934 4.470 -0.001 0.000 0.273 368 S C -1.281 173.322 174.600 0.004 0.000 1.172 368 S CA -0.607 57.468 58.200 -0.209 0.000 1.009 368 S CB 0.822 63.978 63.200 -0.074 0.000 1.094 368 S HN 0.533 nan 8.310 nan 0.000 0.471 369 L N 4.067 125.456 121.223 0.277 0.000 2.296 369 L HA 0.700 5.040 4.340 -0.001 0.000 0.286 369 L C 0.068 177.184 176.870 0.409 0.000 1.023 369 L CA 0.083 55.188 54.840 0.441 0.000 0.812 369 L CB 2.033 44.482 42.059 0.651 0.000 1.223 369 L HN 0.646 nan 8.230 nan 0.000 0.421 370 T N 3.363 118.176 114.554 0.432 0.000 2.883 370 T HA 0.637 4.987 4.350 -0.001 0.000 0.296 370 T C -1.112 173.814 174.700 0.375 0.000 1.117 370 T CA -0.678 61.661 62.100 0.397 0.000 1.006 370 T CB 2.026 71.130 68.868 0.394 0.000 1.191 370 T HN 0.657 nan 8.240 nan 0.000 0.508 371 R N 0.840 121.497 120.500 0.262 0.000 2.888 371 R HA 0.733 5.073 4.340 -0.001 0.000 0.264 371 R C -1.919 174.473 176.300 0.152 0.000 1.045 371 R CA -0.805 55.334 56.100 0.065 0.000 0.962 371 R CB 1.677 31.992 30.300 0.024 0.000 1.210 371 R HN 0.513 nan 8.270 nan 0.000 0.479 372 D N 1.144 121.553 120.400 0.016 0.000 2.330 372 D HA 0.068 4.708 4.640 -0.001 0.000 0.249 372 D C 0.694 176.994 176.300 -0.001 0.000 1.306 372 D CA -0.225 53.839 54.000 0.106 0.000 0.956 372 D CB 1.744 42.694 40.800 0.249 0.000 1.261 372 D HN 0.702 nan 8.370 nan 0.000 0.544 373 T N -0.148 114.402 114.554 -0.007 0.000 2.746 373 T HA -0.201 4.148 4.350 -0.001 0.000 0.267 373 T C 1.821 176.497 174.700 -0.040 0.000 1.039 373 T CA 1.817 63.889 62.100 -0.045 0.000 1.142 373 T CB -0.268 68.580 68.868 -0.034 0.000 0.866 373 T HN 0.233 nan 8.240 nan 0.000 0.444 374 S N 1.798 117.492 115.700 -0.010 0.000 2.419 374 S HA -0.009 4.461 4.470 -0.001 0.000 0.233 374 S C 1.873 176.467 174.600 -0.009 0.000 1.016 374 S CA 0.694 58.889 58.200 -0.009 0.000 0.974 374 S CB -0.415 62.788 63.200 0.005 0.000 0.786 374 S HN 0.660 nan 8.310 nan 0.000 0.492 375 K N 0.711 121.112 120.400 0.001 0.000 2.353 375 K HA 0.232 4.552 4.320 -0.001 0.000 0.195 375 K C 0.015 176.597 176.600 -0.030 0.000 1.031 375 K CA 0.135 56.424 56.287 0.004 0.000 1.079 375 K CB -0.075 32.453 32.500 0.047 0.000 0.857 375 K HN 0.335 nan 8.250 nan 0.000 0.535 376 N N 2.749 121.411 118.700 -0.065 0.000 2.727 376 N HA -0.187 4.552 4.740 -0.001 0.000 0.251 376 N C -1.511 173.921 175.510 -0.130 0.000 1.040 376 N CA 0.805 53.785 53.050 -0.117 0.000 0.712 376 N CB -0.767 37.655 38.487 -0.108 0.000 0.912 376 N HN 0.444 nan 8.380 nan 0.000 0.545 377 Q N -0.280 119.425 119.800 -0.158 0.000 2.377 377 Q HA 0.606 4.945 4.340 -0.001 0.000 0.279 377 Q C -0.803 174.941 176.000 -0.426 0.000 1.049 377 Q CA -1.144 54.523 55.803 -0.226 0.000 0.825 377 Q CB 1.289 29.912 28.738 -0.191 0.000 1.401 377 Q HN 0.244 nan 8.270 nan 0.000 0.404 378 F N -0.525 119.070 119.950 -0.591 0.000 2.577 378 F HA 0.864 5.390 4.527 -0.001 0.000 0.318 378 F C -1.474 174.071 175.800 -0.426 0.000 1.065 378 F CA -1.152 56.486 58.000 -0.603 0.000 0.929 378 F CB 1.246 40.133 39.000 -0.189 0.000 1.237 378 F HN 0.468 nan 8.300 nan 0.000 0.468 379 F N 1.845 122.010 119.950 0.358 0.000 2.613 379 F HA 0.789 5.315 4.527 -0.001 0.000 0.342 379 F C -0.900 175.045 175.800 0.241 0.000 1.066 379 F CA -1.385 56.757 58.000 0.236 0.000 1.002 379 F CB 1.641 40.690 39.000 0.083 0.000 1.319 379 F HN 0.600 nan 8.300 nan 0.000 0.495 380 L N 0.950 122.153 121.223 -0.034 0.000 2.408 380 L HA 0.600 4.940 4.340 -0.001 0.000 0.268 380 L C -1.419 175.257 176.870 -0.322 0.000 0.986 380 L CA -0.166 54.385 54.840 -0.482 0.000 0.820 380 L CB 2.180 43.318 42.059 -1.536 0.000 1.303 380 L HN 0.712 nan 8.230 nan 0.000 0.411 381 Q N 3.886 123.540 119.800 -0.244 0.000 2.345 381 Q HA 0.880 5.219 4.340 -0.001 0.000 0.275 381 Q C -1.714 174.161 176.000 -0.208 0.000 1.063 381 Q CA -0.862 54.817 55.803 -0.206 0.000 0.819 381 Q CB 3.210 31.871 28.738 -0.128 0.000 1.356 381 Q HN 0.709 nan 8.270 nan 0.000 0.418 382 V N -2.212 117.694 119.914 -0.014 0.000 3.002 382 V HA 0.718 4.837 4.120 -0.001 0.000 0.259 382 V C -0.960 175.143 176.094 0.016 0.000 1.748 382 V CA -0.800 61.504 62.300 0.007 0.000 0.954 382 V CB 1.172 32.997 31.823 0.004 0.000 1.323 382 V HN 0.907 nan 8.190 nan 0.000 0.458 383 T N -1.572 113.002 114.554 0.033 0.000 2.910 383 T HA 0.608 4.958 4.350 -0.001 0.000 0.287 383 T C 1.288 176.016 174.700 0.047 0.000 1.050 383 T CA 0.077 62.193 62.100 0.027 0.000 1.011 383 T CB 1.398 70.276 68.868 0.017 0.000 1.195 383 T HN 2.075 nan 8.240 nan 0.000 0.540 384 T N -1.556 113.019 114.554 0.036 0.000 2.822 384 T HA -0.153 4.196 4.350 -0.001 0.000 0.270 384 T C 1.431 176.172 174.700 0.067 0.000 1.064 384 T CA 1.625 63.755 62.100 0.051 0.000 1.131 384 T CB -0.708 68.176 68.868 0.026 0.000 0.858 384 T HN 0.674 nan 8.240 nan 0.000 0.483 385 E N 1.275 121.501 120.200 0.043 0.000 2.265 385 E HA -0.065 4.285 4.350 -0.001 0.000 0.196 385 E C 1.668 178.352 176.600 0.140 0.000 0.996 385 E CA 0.876 57.288 56.400 0.021 0.000 0.832 385 E CB -0.236 29.439 29.700 -0.041 0.000 0.756 385 E HN 0.565 nan 8.360 nan 0.000 0.491 386 D N -0.080 120.435 120.400 0.192 0.000 2.363 386 D HA -0.039 4.600 4.640 -0.001 0.000 0.226 386 D C -0.124 176.386 176.300 0.350 0.000 1.020 386 D CA 0.476 54.660 54.000 0.307 0.000 0.892 386 D CB -0.068 40.861 40.800 0.215 0.000 0.900 386 D HN 0.033 nan 8.370 nan 0.000 0.531 387 T N 1.435 116.157 114.554 0.279 0.000 2.784 387 T HA 0.412 4.762 4.350 -0.001 0.000 0.291 387 T C 0.239 175.129 174.700 0.317 0.000 0.942 387 T CA 0.028 62.289 62.100 0.268 0.000 1.161 387 T CB 0.776 69.770 68.868 0.211 0.000 0.885 387 T HN 0.143 nan 8.240 nan 0.000 0.534 388 A N 3.386 126.379 122.820 0.289 0.000 2.483 388 A HA 0.670 4.990 4.320 -0.001 0.000 0.294 388 A C -0.514 177.112 177.584 0.068 0.000 1.077 388 A CA -0.979 51.123 52.037 0.108 0.000 0.633 388 A CB 0.960 19.837 19.000 -0.206 0.000 1.318 388 A HN 0.511 nan 8.150 nan 0.000 0.455 389 T N 1.514 116.023 114.554 -0.076 0.000 2.743 389 T HA 0.564 4.913 4.350 -0.001 0.000 0.292 389 T C -1.273 173.286 174.700 -0.235 0.000 0.972 389 T CA 0.404 62.466 62.100 -0.064 0.000 0.967 389 T CB -0.176 68.668 68.868 -0.041 0.000 0.926 389 T HN 0.322 nan 8.240 nan 0.000 0.459 390 Y N 2.494 122.708 120.300 -0.144 0.000 2.313 390 Y HA 0.469 5.019 4.550 -0.001 0.000 0.332 390 Y C -0.260 175.623 175.900 -0.028 0.000 1.071 390 Y CA -0.898 57.202 58.100 -0.001 0.000 1.169 390 Y CB 0.723 39.200 38.460 0.028 0.000 1.192 390 Y HN 0.565 nan 8.280 nan 0.000 0.487 391 Y N 1.583 122.144 120.300 0.436 0.000 2.391 391 Y HA 0.480 5.029 4.550 -0.001 0.000 0.341 391 Y C -0.220 175.804 175.900 0.207 0.000 0.965 391 Y CA -1.483 56.828 58.100 0.351 0.000 1.067 391 Y CB 1.340 40.005 38.460 0.341 0.000 1.199 391 Y HN 0.703 nan 8.280 nan 0.000 0.450 392 c N 2.468 121.067 118.600 -0.003 0.000 2.350 392 c HA 0.924 5.493 4.570 -0.001 0.000 0.348 392 c C -0.147 173.866 174.090 -0.129 0.000 1.260 392 c CA -1.072 54.927 56.329 -0.551 0.000 1.966 392 c CB 0.365 42.172 42.510 -1.171 0.000 2.380 392 c HN 0.782 nan 8.230 nan 0.000 0.535 393 V N 3.697 123.510 119.914 -0.168 0.000 3.012 393 V HA 0.819 4.939 4.120 -0.001 0.000 0.307 393 V C 0.127 176.035 176.094 -0.311 0.000 1.166 393 V CA 0.503 62.590 62.300 -0.355 0.000 0.974 393 V CB 2.407 33.661 31.823 -0.948 0.000 1.040 393 V HN 1.330 nan 8.190 nan 0.000 0.428 398 W N 5.956 127.046 121.300 -0.349 0.000 2.516 398 W HA 0.587 5.247 4.660 -0.001 0.000 0.293 398 W C -0.807 175.701 176.519 -0.019 0.000 1.006 398 W CA -1.006 56.266 57.345 -0.121 0.000 1.483 398 W CB -0.043 29.389 29.460 -0.047 0.000 1.316 398 W HN 0.636 nan 8.180 nan 0.000 0.411 399 L N 3.244 124.620 121.223 0.256 0.000 2.766 399 L HA 0.368 4.708 4.340 -0.001 0.000 0.241 399 L C 0.910 177.875 176.870 0.157 0.000 1.080 399 L CA 0.028 54.972 54.840 0.174 0.000 0.909 399 L CB 0.223 42.385 42.059 0.172 0.000 1.277 399 L HN 0.201 nan 8.230 nan 0.000 0.510 400 R N 0.589 120.894 120.500 -0.326 0.000 6.721 400 R HA -0.089 4.250 4.340 -0.001 0.000 0.297 400 R C -1.002 174.973 176.300 -0.542 0.000 0.901 400 R CA 0.479 56.343 56.100 -0.393 0.000 1.658 400 R CB -0.394 29.654 30.300 -0.419 0.000 1.863 400 R HN 0.268 nan 8.270 nan 0.000 0.858 401 S N 2.886 118.295 115.700 -0.485 0.000 2.501 401 S HA 0.769 5.239 4.470 -0.001 0.000 0.301 401 S C -0.587 173.730 174.600 -0.471 0.000 1.096 401 S CA -0.782 57.147 58.200 -0.451 0.000 1.063 401 S CB 1.620 64.669 63.200 -0.252 0.000 1.042 401 S HN 0.431 nan 8.310 nan 0.000 0.494 405 Q N -0.031 119.928 119.800 0.265 0.000 2.269 405 Q HA 0.367 4.706 4.340 -0.001 0.000 0.201 405 Q C 1.056 177.158 176.000 0.170 0.000 0.946 405 Q CA 1.517 57.462 55.803 0.235 0.000 0.877 405 Q CB -0.085 28.734 28.738 0.134 0.000 0.963 405 Q HN 2.536 nan 8.270 nan 0.000 0.472 406 G N 1.263 110.065 108.800 0.003 0.000 2.862 406 G HA2 -0.129 3.831 3.960 -0.001 0.000 0.686 406 G HA3 -0.129 3.831 3.960 -0.001 0.000 0.686 406 G C -0.549 174.232 174.900 -0.197 0.000 1.134 406 G CA -0.136 44.701 45.100 -0.437 0.000 0.791 406 G HN 0.470 nan 8.290 nan 0.000 0.592 407 T N -0.030 114.457 114.554 -0.111 0.000 2.841 407 T HA 0.671 5.021 4.350 -0.001 0.000 0.283 407 T C 0.293 175.008 174.700 0.024 0.000 1.000 407 T CA -0.032 62.056 62.100 -0.020 0.000 0.977 407 T CB 2.097 70.974 68.868 0.015 0.000 0.979 407 T HN 1.130 nan 8.240 nan 0.000 0.446 408 T N 2.112 116.682 114.554 0.026 0.000 2.869 408 T HA 0.490 4.840 4.350 -0.001 0.000 0.295 408 T C -0.567 174.184 174.700 0.086 0.000 0.987 408 T CA -0.360 61.785 62.100 0.073 0.000 1.109 408 T CB 0.059 68.956 68.868 0.049 0.000 0.932 408 T HN 0.505 nan 8.240 nan 0.000 0.518 409 V N 5.786 125.792 119.914 0.153 0.000 2.443 409 V HA 0.385 4.505 4.120 -0.001 0.000 0.293 409 V C 0.283 176.461 176.094 0.139 0.000 1.021 409 V CA -0.872 61.482 62.300 0.091 0.000 0.848 409 V CB 1.823 33.628 31.823 -0.029 0.000 0.998 409 V HN 0.996 nan 8.190 nan 0.000 0.424 410 T N 4.276 118.900 114.554 0.115 0.000 2.837 410 T HA 0.563 4.912 4.350 -0.001 0.000 0.285 410 T C -0.200 174.599 174.700 0.164 0.000 0.984 410 T CA -0.373 61.827 62.100 0.166 0.000 1.049 410 T CB 1.741 70.721 68.868 0.187 0.000 0.947 410 T HN 0.347 nan 8.240 nan 0.000 0.472 411 V N 3.004 123.018 119.914 0.168 0.000 2.313 411 V HA 0.690 4.810 4.120 -0.001 0.000 0.278 411 V C 0.034 176.206 176.094 0.131 0.000 1.017 411 V CA -0.375 62.002 62.300 0.128 0.000 0.823 411 V CB 1.049 32.928 31.823 0.093 0.000 1.010 411 V HN 0.936 nan 8.190 nan 0.000 0.443 412 S N 2.888 118.670 115.700 0.137 0.000 2.625 412 S HA 0.571 5.041 4.470 -0.001 0.000 0.271 412 S C 0.271 174.854 174.600 -0.028 0.000 1.161 412 S CA -0.120 58.101 58.200 0.036 0.000 0.820 412 S CB 2.344 65.573 63.200 0.048 0.000 1.137 412 S HN 0.624 nan 8.310 nan 0.000 0.470 413 S N 0.989 116.604 115.700 -0.141 0.000 2.663 413 S HA 0.489 4.958 4.470 -0.001 0.000 0.243 413 S C 0.148 174.635 174.600 -0.188 0.000 1.009 413 S CA -0.149 57.984 58.200 -0.111 0.000 0.988 413 S CB 0.558 63.708 63.200 -0.083 0.000 0.896 413 S HN 0.924 nan 8.310 nan 0.000 0.502 414 A N 2.155 124.722 122.820 -0.421 0.000 2.328 414 A HA 0.689 5.009 4.320 -0.001 0.000 0.284 414 A C 0.557 178.023 177.584 -0.196 0.000 1.160 414 A CA -0.429 51.300 52.037 -0.514 0.000 0.818 414 A CB 0.484 18.809 19.000 -1.124 0.000 1.087 414 A HN 0.335 nan 8.150 nan 0.000 0.504 415 S N 1.946 117.631 115.700 -0.025 0.000 2.584 415 S HA 0.291 4.761 4.470 -0.001 0.000 0.270 415 S C 0.790 175.559 174.600 0.283 0.000 1.346 415 S CA 0.405 58.675 58.200 0.117 0.000 1.018 415 S CB 0.213 63.456 63.200 0.072 0.000 0.899 415 S HN 1.630 nan 8.310 nan 0.000 0.542 416 T N 2.092 116.824 114.554 0.296 0.000 2.829 416 T HA 0.221 4.570 4.350 -0.001 0.000 0.293 416 T C -0.551 174.328 174.700 0.299 0.000 0.970 416 T CA 0.044 62.348 62.100 0.340 0.000 1.168 416 T CB -0.420 68.546 68.868 0.164 0.000 0.911 416 T HN 0.666 nan 8.240 nan 0.000 0.535 417 K N 4.011 124.640 120.400 0.383 0.000 2.572 417 K HA 0.492 4.812 4.320 -0.001 0.000 0.244 417 K C 0.821 177.589 176.600 0.281 0.000 0.965 417 K CA -0.799 55.649 56.287 0.268 0.000 0.943 417 K CB 1.612 34.233 32.500 0.202 0.000 1.154 417 K HN 0.885 nan 8.250 nan 0.000 0.447 418 G N 3.754 112.702 108.800 0.246 0.000 2.670 418 G HA2 0.013 3.972 3.960 -0.001 0.000 0.233 418 G HA3 0.013 3.972 3.960 -0.001 0.000 0.233 418 G C -2.096 172.829 174.900 0.042 0.000 1.251 418 G CA -0.548 44.664 45.100 0.187 0.000 0.849 418 G HN 0.300 nan 8.290 nan 0.000 0.588 419 P HA 0.262 nan 4.420 nan 0.000 0.281 419 P C -0.615 176.619 177.300 -0.110 0.000 1.249 419 P CA -0.459 62.586 63.100 -0.090 0.000 0.810 419 P CB 1.720 33.234 31.700 -0.309 0.000 1.008 420 S N 0.701 116.322 115.700 -0.131 0.000 2.422 420 S HA 0.365 4.835 4.470 -0.001 0.000 0.308 420 S C -0.298 173.982 174.600 -0.533 0.000 1.097 420 S CA -0.544 57.463 58.200 -0.321 0.000 1.099 420 S CB 0.092 63.143 63.200 -0.249 0.000 0.976 420 S HN 0.160 nan 8.310 nan 0.000 0.471 421 V N 6.143 125.726 119.914 -0.552 0.000 2.398 421 V HA 0.466 4.586 4.120 -0.001 0.000 0.286 421 V C -1.170 174.624 176.094 -0.499 0.000 1.026 421 V CA -0.534 61.511 62.300 -0.424 0.000 0.868 421 V CB 0.706 32.385 31.823 -0.239 0.000 0.982 421 V HN 0.833 nan 8.190 nan 0.000 0.443 422 Y N 5.920 126.234 120.300 0.023 0.000 2.376 422 Y HA 0.502 5.051 4.550 -0.000 0.000 0.340 422 Y C -2.234 173.699 175.900 0.054 0.000 0.965 422 Y CA -2.744 55.377 58.100 0.036 0.000 1.078 422 Y CB 2.590 41.075 38.460 0.042 0.000 1.193 422 Y HN 0.434 nan 8.280 nan 0.000 0.452 423 P HA 0.189 nan 4.420 nan 0.000 0.280 423 P C -0.931 176.474 177.300 0.174 0.000 1.244 423 P CA -0.147 63.059 63.100 0.176 0.000 0.784 423 P CB 1.486 33.269 31.700 0.138 0.000 0.913 424 L N 2.831 124.164 121.223 0.184 0.000 2.321 424 L HA 0.503 4.842 4.340 -0.001 0.000 0.272 424 L C 0.808 177.746 176.870 0.115 0.000 1.050 424 L CA -0.670 54.254 54.840 0.139 0.000 0.893 424 L CB 0.870 43.016 42.059 0.144 0.000 1.272 424 L HN 0.374 nan 8.230 nan 0.000 0.435 425 A N 4.707 127.580 122.820 0.088 0.000 2.279 425 A HA 0.824 5.143 4.320 -0.001 0.000 0.303 425 A C -2.251 175.360 177.584 0.045 0.000 1.108 425 A CA -1.321 50.756 52.037 0.067 0.000 0.830 425 A CB 0.091 19.126 19.000 0.059 0.000 1.106 425 A HN 0.392 nan 8.150 nan 0.000 0.493 426 P HA 0.172 nan 4.420 nan 0.000 0.269 426 P C 0.670 177.982 177.300 0.020 0.000 1.215 426 P CA 0.242 63.356 63.100 0.023 0.000 0.780 426 P CB 0.442 32.152 31.700 0.015 0.000 0.898 427 G N 0.126 108.934 108.800 0.015 0.000 3.327 427 G HA2 0.140 4.100 3.960 -0.001 0.000 0.240 427 G HA3 0.140 4.100 3.960 -0.001 0.000 0.240 427 G C 0.283 175.188 174.900 0.008 0.000 1.222 427 G CA -0.032 45.074 45.100 0.011 0.000 0.871 427 G HN 0.491 nan 8.290 nan 0.000 0.525 428 S N -1.617 114.088 115.700 0.009 0.000 3.461 428 S HA -0.113 4.357 4.470 -0.001 0.000 0.282 428 S C 0.352 174.955 174.600 0.005 0.000 1.262 428 S CA 0.947 59.151 58.200 0.007 0.000 0.853 428 S CB -1.108 62.095 63.200 0.006 0.000 1.048 428 S HN 0.629 nan 8.310 nan 0.000 0.644 429 K N -0.319 120.084 120.400 0.004 0.000 2.399 429 K HA 0.807 5.127 4.320 -0.001 0.000 0.260 429 K C 0.325 176.927 176.600 0.003 0.000 1.049 429 K CA -0.175 56.114 56.287 0.003 0.000 0.890 429 K CB 1.843 34.345 32.500 0.002 0.000 1.430 429 K HN 0.172 nan 8.250 nan 0.000 0.459 433 A N -0.693 122.126 122.820 -0.001 0.000 2.858 433 A HA 0.690 5.010 4.320 -0.001 0.000 0.232 433 A C 1.373 178.956 177.584 -0.002 0.000 1.258 433 A CA 1.041 53.077 52.037 -0.001 0.000 0.909 433 A CB -0.104 18.896 19.000 -0.001 0.000 1.491 433 A HN 1.817 nan 8.150 nan 0.000 0.472 434 S N -0.855 114.843 115.700 -0.003 0.000 2.555 434 S HA 0.108 4.578 4.470 -0.001 0.000 0.230 434 S C 0.510 175.106 174.600 -0.007 0.000 0.978 434 S CA 0.802 58.999 58.200 -0.004 0.000 0.934 434 S CB -0.315 62.883 63.200 -0.004 0.000 0.766 434 S HN 0.434 nan 8.310 nan 0.000 0.533 435 M N 2.073 121.668 119.600 -0.008 0.000 2.464 435 M HA 0.535 5.015 4.480 -0.001 0.000 0.308 435 M C -1.171 175.120 176.300 -0.014 0.000 1.127 435 M CA -0.813 54.479 55.300 -0.013 0.000 0.913 435 M CB 2.073 34.666 32.600 -0.011 0.000 1.689 435 M HN -0.003 nan 8.290 nan 0.000 0.445 436 V N 0.614 120.514 119.914 -0.023 0.000 2.715 436 V HA 0.769 4.888 4.120 -0.001 0.000 0.310 436 V C -0.050 176.020 176.094 -0.039 0.000 1.054 436 V CA -0.646 61.640 62.300 -0.023 0.000 0.928 436 V CB 1.823 33.633 31.823 -0.022 0.000 1.007 436 V HN 0.864 nan 8.190 nan 0.000 0.437 437 T N 5.084 119.620 114.554 -0.030 0.000 2.809 437 T HA 0.734 5.084 4.350 -0.001 0.000 0.284 437 T C -0.494 174.184 174.700 -0.037 0.000 0.992 437 T CA -0.232 61.844 62.100 -0.040 0.000 0.957 437 T CB 0.864 69.729 68.868 -0.005 0.000 0.942 437 T HN 0.488 nan 8.240 nan 0.000 0.439 438 L N 1.882 123.052 121.223 -0.089 0.000 2.303 438 L HA 0.965 5.304 4.340 -0.001 0.000 0.266 438 L C 0.703 177.562 176.870 -0.019 0.000 1.011 438 L CA -0.956 53.856 54.840 -0.045 0.000 0.818 438 L CB 1.896 43.912 42.059 -0.072 0.000 1.326 438 L HN 0.740 nan 8.230 nan 0.000 0.435 439 G N -0.934 107.953 108.800 0.146 0.000 2.733 439 G HA2 0.590 4.550 3.960 -0.001 0.000 0.288 439 G HA3 0.590 4.550 3.960 -0.001 0.000 0.288 439 G C -2.121 173.050 174.900 0.452 0.000 1.373 439 G CA -0.417 44.854 45.100 0.286 0.000 0.895 439 G HN 0.618 nan 8.290 nan 0.000 0.479 440 c N 0.642 119.508 118.600 0.444 0.000 2.599 440 c HA 0.609 5.178 4.570 -0.001 0.000 0.354 440 c C -1.014 173.202 174.090 0.209 0.000 1.092 440 c CA -0.724 55.776 56.329 0.285 0.000 1.280 440 c CB 0.081 42.674 42.510 0.138 0.000 1.829 440 c HN 0.758 nan 8.230 nan 0.000 0.454 441 L N 7.092 128.426 121.223 0.186 0.000 2.272 441 L HA 0.719 5.058 4.340 -0.001 0.000 0.289 441 L C -0.584 176.352 176.870 0.109 0.000 1.032 441 L CA 0.181 55.136 54.840 0.191 0.000 0.810 441 L CB 1.424 43.642 42.059 0.264 0.000 1.205 441 L HN 0.490 nan 8.230 nan 0.000 0.422 442 V N 6.367 126.341 119.914 0.101 0.000 2.313 442 V HA 0.471 4.591 4.120 -0.001 0.000 0.278 442 V C -0.057 176.156 176.094 0.199 0.000 1.017 442 V CA -0.642 61.681 62.300 0.039 0.000 0.823 442 V CB 0.763 32.552 31.823 -0.057 0.000 1.010 442 V HN 0.841 nan 8.190 nan 0.000 0.443 443 K N 2.568 123.071 120.400 0.171 0.000 2.395 443 K HA 0.802 5.122 4.320 -0.001 0.000 0.247 443 K C 0.457 177.183 176.600 0.210 0.000 0.973 443 K CA -0.277 56.149 56.287 0.231 0.000 0.828 443 K CB 2.149 34.779 32.500 0.217 0.000 1.272 443 K HN 0.886 nan 8.250 nan 0.000 0.439 444 G N 1.615 110.504 108.800 0.149 0.000 2.350 444 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.298 444 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.298 444 G C -0.734 174.257 174.900 0.152 0.000 1.037 444 G CA 1.028 46.187 45.100 0.099 0.000 1.074 444 G HN 0.765 nan 8.290 nan 0.000 0.511 445 Y N -1.988 118.362 120.300 0.083 0.000 2.562 445 Y HA 0.874 5.424 4.550 -0.001 0.000 0.343 445 Y C -0.612 175.453 175.900 0.275 0.000 1.025 445 Y CA -3.070 55.055 58.100 0.041 0.000 1.082 445 Y CB 1.651 39.972 38.460 -0.232 0.000 1.264 445 Y HN 0.445 nan 8.280 nan 0.000 0.478 446 F N 4.120 124.213 119.950 0.238 0.000 2.654 446 F HA 0.643 5.169 4.527 -0.001 0.000 0.314 446 F C -3.067 172.988 175.800 0.424 0.000 1.116 446 F CA -1.950 56.231 58.000 0.300 0.000 1.017 446 F CB 2.465 41.572 39.000 0.178 0.000 1.285 446 F HN 0.459 nan 8.300 nan 0.000 0.448 447 P HA 0.239 nan 4.420 nan 0.000 0.304 447 P C -1.277 175.900 177.300 -0.205 0.000 1.310 447 P CA -0.326 62.240 63.100 -0.890 0.000 0.796 447 P CB 1.220 32.359 31.700 -0.934 0.000 1.297 448 E N 0.517 120.442 120.200 -0.458 0.000 2.374 448 E HA 0.311 4.661 4.350 -0.001 0.000 0.260 448 E C -2.185 174.334 176.600 -0.136 0.000 1.101 448 E CA -1.452 54.753 56.400 -0.325 0.000 0.907 448 E CB -0.945 28.383 29.700 -0.620 0.000 1.014 448 E HN 0.329 nan 8.360 nan 0.000 0.427 449 P HA 0.467 nan 4.420 nan 0.000 0.336 449 P C -0.725 176.588 177.300 0.022 0.000 1.288 449 P CA -0.642 62.446 63.100 -0.020 0.000 0.766 449 P CB 1.051 32.727 31.700 -0.040 0.000 1.461 450 V N -4.959 114.916 119.914 -0.065 0.000 2.932 450 V HA 0.589 4.708 4.120 -0.001 0.000 0.307 450 V C -0.641 175.383 176.094 -0.117 0.000 1.147 450 V CA -0.558 61.645 62.300 -0.161 0.000 0.951 450 V CB 1.246 32.781 31.823 -0.480 0.000 1.031 450 V HN 0.489 nan 8.190 nan 0.000 0.426 451 T N 3.060 117.547 114.554 -0.111 0.000 2.758 451 T HA 0.664 5.013 4.350 -0.001 0.000 0.285 451 T C -0.363 174.259 174.700 -0.130 0.000 0.981 451 T CA -0.351 61.692 62.100 -0.094 0.000 0.965 451 T CB 1.339 70.162 68.868 -0.074 0.000 0.927 451 T HN 0.714 nan 8.240 nan 0.000 0.448 452 V N 4.670 124.511 119.914 -0.121 0.000 2.409 452 V HA 0.669 4.789 4.120 -0.001 0.000 0.291 452 V C 0.332 176.321 176.094 -0.176 0.000 1.020 452 V CA -0.797 61.392 62.300 -0.186 0.000 0.848 452 V CB 1.531 33.265 31.823 -0.149 0.000 0.990 452 V HN 1.096 nan 8.190 nan 0.000 0.430 453 T N 0.397 114.791 114.554 -0.267 0.000 2.906 453 T HA 0.697 5.046 4.350 -0.001 0.000 0.295 453 T C -1.360 173.130 174.700 -0.350 0.000 1.061 453 T CA -0.708 61.287 62.100 -0.175 0.000 1.000 453 T CB 1.713 70.529 68.868 -0.086 0.000 1.103 453 T HN 0.418 nan 8.240 nan 0.000 0.486 454 W N 2.333 123.621 121.300 -0.020 0.000 2.417 454 W HA 0.585 5.245 4.660 -0.000 0.000 0.315 454 W C 0.972 177.483 176.519 -0.013 0.000 1.045 454 W CA -0.572 56.765 57.345 -0.013 0.000 1.221 454 W CB 1.549 31.002 29.460 -0.012 0.000 1.309 454 W HN 0.922 nan 8.180 nan 0.000 0.453 455 N N 0.407 119.194 118.700 0.145 0.000 3.420 455 N HA 0.118 4.858 4.740 -0.001 0.000 0.211 455 N C 0.485 176.085 175.510 0.149 0.000 1.201 455 N CA 0.275 53.388 53.050 0.105 0.000 1.134 455 N CB 0.843 39.356 38.487 0.043 0.000 1.366 455 N HN 0.270 nan 8.380 nan 0.000 0.606 456 S N -2.231 113.486 115.700 0.029 0.000 2.342 456 S HA 0.304 4.773 4.470 -0.001 0.000 0.229 456 S C 0.333 174.937 174.600 0.006 0.000 0.900 456 S CA 0.225 58.423 58.200 -0.004 0.000 1.610 456 S CB 1.002 64.196 63.200 -0.009 0.000 1.250 456 S HN 0.830 nan 8.310 nan 0.000 0.610 457 G N 1.638 110.457 108.800 0.032 0.000 2.613 457 G HA2 -0.190 3.770 3.960 -0.001 0.000 0.199 457 G HA3 -0.190 3.770 3.960 -0.001 0.000 0.199 457 G C 0.849 175.772 174.900 0.038 0.000 0.991 457 G CA 0.619 45.740 45.100 0.034 0.000 0.756 457 G HN 0.769 nan 8.290 nan 0.000 0.515 458 S N -0.363 115.361 115.700 0.039 0.000 2.474 458 S HA 0.270 4.740 4.470 -0.001 0.000 0.235 458 S C 1.019 175.643 174.600 0.041 0.000 0.997 458 S CA 0.358 58.578 58.200 0.033 0.000 0.949 458 S CB 0.190 63.408 63.200 0.029 0.000 0.766 458 S HN 0.425 nan 8.310 nan 0.000 0.517 459 L N 2.166 123.432 121.223 0.071 0.000 2.264 459 L HA 0.364 4.703 4.340 -0.001 0.000 0.287 459 L C 0.262 177.170 176.870 0.064 0.000 1.039 459 L CA -0.344 54.537 54.840 0.068 0.000 0.829 459 L CB 1.424 43.553 42.059 0.116 0.000 1.211 459 L HN 0.214 nan 8.230 nan 0.000 0.427 460 S N -0.198 115.511 115.700 0.014 0.000 2.599 460 S HA 0.130 4.600 4.470 -0.001 0.000 0.236 460 S C 0.687 175.256 174.600 -0.053 0.000 1.077 460 S CA -0.296 57.902 58.200 -0.004 0.000 0.906 460 S CB 0.548 63.742 63.200 -0.008 0.000 0.804 460 S HN 0.542 nan 8.310 nan 0.000 0.497 461 S N 0.921 116.583 115.700 -0.063 0.000 2.580 461 S HA 0.487 4.957 4.470 -0.001 0.000 0.274 461 S C 1.244 175.762 174.600 -0.136 0.000 1.329 461 S CA 0.247 58.392 58.200 -0.092 0.000 1.036 461 S CB 0.747 63.908 63.200 -0.064 0.000 0.919 461 S HN 0.768 nan 8.310 nan 0.000 0.515 462 G N 0.990 109.689 108.800 -0.169 0.000 2.187 462 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.261 462 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.261 462 G C -0.001 174.734 174.900 -0.276 0.000 1.000 462 G CA 0.180 45.165 45.100 -0.192 0.000 0.718 462 G HN 0.670 nan 8.290 nan 0.000 0.519 463 V N 0.402 120.119 119.914 -0.329 0.000 2.407 463 V HA 0.535 4.655 4.120 -0.001 0.000 0.278 463 V C 0.095 175.945 176.094 -0.407 0.000 1.037 463 V CA -0.559 61.562 62.300 -0.299 0.000 0.900 463 V CB 1.376 33.121 31.823 -0.131 0.000 0.983 463 V HN 0.407 nan 8.190 nan 0.000 0.459 464 H N 1.770 120.747 119.070 -0.155 0.000 2.762 464 H HA 0.442 4.998 4.556 -0.001 0.000 0.310 464 H C -0.297 174.756 175.328 -0.458 0.000 1.004 464 H CA -0.365 55.468 56.048 -0.358 0.000 1.267 464 H CB 1.311 30.787 29.762 -0.477 0.000 1.437 464 H HN 0.624 nan 8.280 nan 0.000 0.498 465 T N 4.981 119.392 114.554 -0.239 0.000 2.781 465 T HA 0.222 4.572 4.350 -0.001 0.000 0.305 465 T C -0.104 174.470 174.700 -0.210 0.000 1.001 465 T CA -0.642 61.393 62.100 -0.108 0.000 0.950 465 T CB -0.229 68.652 68.868 0.023 0.000 0.955 465 T HN 0.229 nan 8.240 nan 0.000 0.471 466 F N 4.576 124.613 119.950 0.145 0.000 2.418 466 F HA 0.342 4.869 4.527 -0.001 0.000 0.341 466 F C -1.181 174.686 175.800 0.111 0.000 1.120 466 F CA -2.276 55.793 58.000 0.115 0.000 1.232 466 F CB -0.032 39.028 39.000 0.099 0.000 1.175 466 F HN 0.328 nan 8.300 nan 0.000 0.569 467 P HA 0.171 nan 4.420 nan 0.000 0.270 467 P C -1.005 176.425 177.300 0.216 0.000 1.223 467 P CA -0.405 62.809 63.100 0.189 0.000 0.785 467 P CB 0.680 32.473 31.700 0.155 0.000 0.923 468 A N 1.699 124.643 122.820 0.207 0.000 2.354 468 A HA 0.522 4.842 4.320 -0.001 0.000 0.269 468 A C 0.244 177.985 177.584 0.261 0.000 1.109 468 A CA -0.405 51.789 52.037 0.261 0.000 0.800 468 A CB 0.169 19.345 19.000 0.292 0.000 1.045 468 A HN 0.468 nan 8.150 nan 0.000 0.489 469 V N 1.083 121.128 119.914 0.218 0.000 2.823 469 V HA 0.640 4.759 4.120 -0.001 0.000 0.312 469 V C -0.286 175.820 176.094 0.020 0.000 1.072 469 V CA -1.252 61.125 62.300 0.128 0.000 0.937 469 V CB 1.429 33.300 31.823 0.080 0.000 1.013 469 V HN 0.720 nan 8.190 nan 0.000 0.430 470 L N 2.979 124.154 121.223 -0.079 0.000 2.452 470 L HA 0.500 4.840 4.340 -0.001 0.000 0.267 470 L C 0.143 176.925 176.870 -0.146 0.000 1.188 470 L CA 0.705 55.399 54.840 -0.244 0.000 0.821 470 L CB 0.926 42.850 42.059 -0.225 0.000 1.102 470 L HN 1.067 nan 8.230 nan 0.000 0.470 471 Q N 1.366 121.063 119.800 -0.173 0.000 2.759 471 Q HA 0.152 4.491 4.340 -0.001 0.000 0.225 471 Q C -0.622 175.312 176.000 -0.111 0.000 0.823 471 Q CA -0.177 55.566 55.803 -0.101 0.000 0.828 471 Q CB 0.845 29.545 28.738 -0.064 0.000 1.425 471 Q HN 0.743 nan 8.270 nan 0.000 0.449 472 S N 3.657 119.298 115.700 -0.099 0.000 3.631 472 S HA -0.174 4.295 4.470 -0.001 0.000 0.366 472 S C -0.078 174.443 174.600 -0.131 0.000 0.993 472 S CA 1.254 59.397 58.200 -0.095 0.000 1.167 472 S CB -1.007 62.153 63.200 -0.067 0.000 0.909 472 S HN 1.010 nan 8.310 nan 0.000 0.478 473 D N -2.489 117.807 120.400 -0.174 0.000 3.028 473 D HA -0.180 4.460 4.640 -0.001 0.000 0.207 473 D C -0.293 175.847 176.300 -0.266 0.000 1.100 473 D CA 1.290 55.151 54.000 -0.232 0.000 0.995 473 D CB -0.753 39.908 40.800 -0.231 0.000 1.108 473 D HN 0.452 nan 8.370 nan 0.000 0.421 474 L N 0.014 121.096 121.223 -0.234 0.000 2.341 474 L HA 0.460 4.799 4.340 -0.001 0.000 0.267 474 L C 0.089 176.752 176.870 -0.345 0.000 1.009 474 L CA -1.005 53.734 54.840 -0.168 0.000 0.819 474 L CB 1.066 43.085 42.059 -0.066 0.000 1.323 474 L HN -0.152 nan 8.230 nan 0.000 0.425 475 Y N 0.073 120.161 120.300 -0.353 0.000 2.326 475 Y HA 0.637 5.187 4.550 -0.001 0.000 0.324 475 Y C 0.434 176.070 175.900 -0.441 0.000 1.291 475 Y CA -0.155 57.607 58.100 -0.563 0.000 1.348 475 Y CB 1.428 39.243 38.460 -1.075 0.000 1.294 475 Y HN 0.439 nan 8.280 nan 0.000 0.525 476 T N 3.416 117.993 114.554 0.038 0.000 3.172 476 T HA 0.534 4.884 4.350 -0.001 0.000 0.320 476 T C -1.658 173.208 174.700 0.276 0.000 1.085 476 T CA -0.709 61.515 62.100 0.207 0.000 1.052 476 T CB 0.815 69.756 68.868 0.121 0.000 1.107 476 T HN 0.498 nan 8.240 nan 0.000 0.458 477 L N 0.857 122.284 121.223 0.340 0.000 2.409 477 L HA 1.068 5.408 4.340 -0.001 0.000 0.255 477 L C -0.536 176.481 176.870 0.245 0.000 1.027 477 L CA -0.851 54.161 54.840 0.285 0.000 0.834 477 L CB 1.892 44.129 42.059 0.298 0.000 1.426 477 L HN 0.641 nan 8.230 nan 0.000 0.411 478 S N -0.253 115.621 115.700 0.289 0.000 2.588 478 S HA 0.911 5.381 4.470 -0.001 0.000 0.275 478 S C -0.807 174.074 174.600 0.467 0.000 1.130 478 S CA -0.338 58.049 58.200 0.312 0.000 0.855 478 S CB 1.455 64.801 63.200 0.242 0.000 1.116 478 S HN 1.191 nan 8.310 nan 0.000 0.472 479 S N 0.482 116.457 115.700 0.458 0.000 2.546 479 S HA 0.842 5.311 4.470 -0.001 0.000 0.274 479 S C -1.107 173.821 174.600 0.548 0.000 1.121 479 S CA -0.346 58.163 58.200 0.514 0.000 0.887 479 S CB 1.424 64.933 63.200 0.516 0.000 1.094 479 S HN 1.559 nan 8.310 nan 0.000 0.474 480 S N 1.837 117.753 115.700 0.359 0.000 2.548 480 S HA 0.832 5.302 4.470 -0.001 0.000 0.286 480 S C -1.192 173.248 174.600 -0.266 0.000 1.098 480 S CA -0.754 57.503 58.200 0.095 0.000 0.930 480 S CB 1.530 64.867 63.200 0.229 0.000 1.070 480 S HN 0.963 nan 8.310 nan 0.000 0.480 481 V N 2.330 121.899 119.914 -0.575 0.000 2.638 481 V HA 0.779 4.899 4.120 -0.001 0.000 0.306 481 V C -0.658 175.229 176.094 -0.346 0.000 1.052 481 V CA -0.200 61.715 62.300 -0.643 0.000 0.885 481 V CB 2.128 33.229 31.823 -1.203 0.000 0.999 481 V HN 1.257 nan 8.190 nan 0.000 0.424 482 T N 4.295 118.720 114.554 -0.215 0.000 2.821 482 T HA 0.689 5.038 4.350 -0.001 0.000 0.307 482 T C -0.473 174.161 174.700 -0.110 0.000 1.034 482 T CA -0.437 61.590 62.100 -0.121 0.000 0.953 482 T CB 0.817 69.653 68.868 -0.054 0.000 0.968 482 T HN 1.141 nan 8.240 nan 0.000 0.462 483 V N 0.530 120.385 119.914 -0.099 0.000 2.815 483 V HA 0.798 4.917 4.120 -0.001 0.000 0.314 483 V C -2.998 173.070 176.094 -0.043 0.000 1.064 483 V CA -3.426 58.832 62.300 -0.070 0.000 0.952 483 V CB 1.400 33.182 31.823 -0.069 0.000 1.020 483 V HN 0.478 nan 8.190 nan 0.000 0.439 484 P HA 0.182 nan 4.420 nan 0.000 0.267 484 P C 0.794 178.084 177.300 -0.016 0.000 1.200 484 P CA 0.311 63.399 63.100 -0.020 0.000 0.772 484 P CB 0.654 32.345 31.700 -0.015 0.000 0.855 485 S N 0.429 116.122 115.700 -0.012 0.000 2.469 485 S HA -0.115 4.355 4.470 -0.001 0.000 0.238 485 S C 1.724 176.321 174.600 -0.004 0.000 0.998 485 S CA 1.389 59.585 58.200 -0.007 0.000 0.957 485 S CB -0.494 62.703 63.200 -0.005 0.000 0.764 485 S HN 0.473 nan 8.310 nan 0.000 0.514 486 S N 1.953 117.651 115.700 -0.004 0.000 2.362 486 S HA 0.034 4.504 4.470 -0.001 0.000 0.221 486 S C -0.550 174.050 174.600 0.000 0.000 1.032 486 S CA 0.681 58.881 58.200 -0.001 0.000 0.973 486 S CB -1.338 61.861 63.200 -0.001 0.000 0.849 486 S HN 0.348 nan 8.310 nan 0.000 0.465 487 P HA -0.122 nan 4.420 nan 0.000 0.211 487 P C 0.749 178.053 177.300 0.005 0.000 1.181 487 P CA 1.116 64.217 63.100 0.001 0.000 0.929 487 P CB 0.085 31.782 31.700 -0.005 0.000 0.789 488 R N -0.050 120.452 120.500 0.003 0.000 2.441 488 R HA 0.116 4.455 4.340 -0.001 0.000 0.284 488 R C -1.712 174.594 176.300 0.011 0.000 1.070 488 R CA -1.377 54.730 56.100 0.011 0.000 1.047 488 R CB 0.195 30.500 30.300 0.009 0.000 1.016 488 R HN 0.119 nan 8.270 nan 0.000 0.477 489 P HA 0.033 nan 4.420 nan 0.000 0.261 489 P C 0.741 178.054 177.300 0.021 0.000 1.268 489 P CA 0.250 63.363 63.100 0.022 0.000 0.833 489 P CB 0.423 32.138 31.700 0.024 0.000 1.231 490 S N 0.071 115.781 115.700 0.016 0.000 2.400 490 S HA -0.115 4.355 4.470 -0.001 0.000 0.232 490 S C 0.889 175.500 174.600 0.017 0.000 1.025 490 S CA 0.824 59.033 58.200 0.015 0.000 0.993 490 S CB -0.838 62.368 63.200 0.011 0.000 0.808 490 S HN 0.238 nan 8.310 nan 0.000 0.478 491 E N 3.214 123.425 120.200 0.018 0.000 2.173 491 E HA 0.228 4.578 4.350 -0.001 0.000 0.249 491 E C -0.498 176.121 176.600 0.031 0.000 0.923 491 E CA -0.377 56.036 56.400 0.021 0.000 0.754 491 E CB 1.063 30.773 29.700 0.016 0.000 1.177 491 E HN 0.553 nan 8.360 nan 0.000 0.430 492 T N -1.070 113.507 114.554 0.037 0.000 2.923 492 T HA 0.011 4.360 4.350 -0.001 0.000 0.309 492 T C 0.411 175.156 174.700 0.076 0.000 1.059 492 T CA -0.382 61.750 62.100 0.052 0.000 1.133 492 T CB 0.553 69.449 68.868 0.047 0.000 1.053 492 T HN 0.053 nan 8.240 nan 0.000 0.530 493 V N 4.006 123.984 119.914 0.105 0.000 2.349 493 V HA 0.383 4.503 4.120 -0.001 0.000 0.284 493 V C 0.309 176.541 176.094 0.230 0.000 1.014 493 V CA -0.751 61.657 62.300 0.180 0.000 0.826 493 V CB 1.453 33.374 31.823 0.165 0.000 1.009 493 V HN 1.148 nan 8.190 nan 0.000 0.431 494 T N 3.708 118.382 114.554 0.199 0.000 2.824 494 T HA 0.313 4.663 4.350 -0.001 0.000 0.280 494 T C -0.291 174.409 174.700 0.000 0.000 0.995 494 T CA -0.260 61.899 62.100 0.097 0.000 1.009 494 T CB 1.387 70.274 68.868 0.031 0.000 0.955 494 T HN 0.753 nan 8.240 nan 0.000 0.452 495 c N 4.540 123.005 118.600 -0.225 0.000 2.307 495 c HA 0.548 5.117 4.570 -0.001 0.000 0.340 495 c C -0.180 173.639 174.090 -0.453 0.000 1.275 495 c CA -0.831 55.049 56.329 -0.747 0.000 1.811 495 c CB -1.367 40.619 42.510 -0.874 0.000 2.372 495 c HN 0.935 nan 8.230 nan 0.000 0.531 496 N N 4.202 122.620 118.700 -0.471 0.000 2.558 496 N HA 0.493 5.232 4.740 -0.001 0.000 0.242 496 N C -1.145 174.199 175.510 -0.277 0.000 0.979 496 N CA -0.448 52.432 53.050 -0.284 0.000 0.931 496 N CB 1.622 39.990 38.487 -0.197 0.000 1.122 496 N HN 0.491 nan 8.380 nan 0.000 0.508 497 V N 1.062 120.836 119.914 -0.234 0.000 2.398 497 V HA 0.825 4.945 4.120 -0.001 0.000 0.286 497 V C -0.014 175.986 176.094 -0.158 0.000 1.026 497 V CA -0.842 61.329 62.300 -0.214 0.000 0.868 497 V CB 1.127 32.813 31.823 -0.229 0.000 0.982 497 V HN 0.705 nan 8.190 nan 0.000 0.443 498 A N 3.255 125.992 122.820 -0.138 0.000 2.356 498 A HA 0.679 4.999 4.320 -0.001 0.000 0.310 498 A C -0.836 176.723 177.584 -0.043 0.000 1.075 498 A CA -0.539 51.448 52.037 -0.083 0.000 0.746 498 A CB 0.964 19.919 19.000 -0.075 0.000 1.221 498 A HN 0.990 nan 8.150 nan 0.000 0.443 499 H N 5.202 124.188 119.070 -0.140 0.000 2.685 499 H HA 0.304 4.860 4.556 -0.000 0.000 0.307 499 H C -1.943 173.334 175.328 -0.084 0.000 1.017 499 H CA -2.194 53.774 56.048 -0.134 0.000 1.237 499 H CB 2.051 31.740 29.762 -0.122 0.000 1.409 499 H HN 0.494 nan 8.280 nan 0.000 0.488 500 P HA -0.167 nan 4.420 nan 0.000 0.213 500 P C 1.346 178.477 177.300 -0.282 0.000 1.170 500 P CA 1.487 64.479 63.100 -0.179 0.000 0.893 500 P CB 0.088 31.712 31.700 -0.127 0.000 0.784 501 A N 0.403 122.953 122.820 -0.450 0.000 2.148 501 A HA -0.168 4.151 4.320 -0.001 0.000 0.222 501 A C 2.035 179.423 177.584 -0.327 0.000 1.161 501 A CA 2.385 54.183 52.037 -0.399 0.000 0.662 501 A CB -1.318 17.424 19.000 -0.431 0.000 0.799 501 A HN 0.485 nan 8.150 nan 0.000 0.466 502 S N -3.070 112.408 115.700 -0.370 0.000 2.780 502 S HA 0.332 4.801 4.470 -0.001 0.000 0.248 502 S C 0.386 174.947 174.600 -0.066 0.000 1.036 502 S CA 0.681 58.806 58.200 -0.124 0.000 1.061 502 S CB -0.284 62.933 63.200 0.028 0.000 1.037 502 S HN 0.821 nan 8.310 nan 0.000 0.584 503 S N 1.220 116.864 115.700 -0.093 0.000 3.628 503 S HA -0.122 4.347 4.470 -0.001 0.000 0.373 503 S C -0.061 174.522 174.600 -0.028 0.000 0.968 503 S CA 0.955 59.122 58.200 -0.055 0.000 1.215 503 S CB -2.213 60.963 63.200 -0.041 0.000 0.912 503 S HN 0.785 nan 8.310 nan 0.000 0.495 504 T N 2.122 116.667 114.554 -0.015 0.000 2.841 504 T HA 0.565 4.914 4.350 -0.001 0.000 0.283 504 T C -0.188 174.502 174.700 -0.018 0.000 1.000 504 T CA -0.808 61.293 62.100 0.002 0.000 0.977 504 T CB 1.659 70.554 68.868 0.044 0.000 0.979 504 T HN 0.239 nan 8.240 nan 0.000 0.446 505 K N 2.337 122.717 120.400 -0.033 0.000 2.640 505 K HA 0.540 4.860 4.320 -0.001 0.000 0.245 505 K C -1.403 175.162 176.600 -0.059 0.000 0.962 505 K CA -0.624 55.632 56.287 -0.051 0.000 0.896 505 K CB 2.135 34.607 32.500 -0.047 0.000 1.147 505 K HN 0.289 nan 8.250 nan 0.000 0.445 506 V N 2.580 122.445 119.914 -0.082 0.000 2.435 506 V HA 0.258 4.377 4.120 -0.001 0.000 0.290 506 V C -0.664 175.366 176.094 -0.105 0.000 1.030 506 V CA -0.677 61.570 62.300 -0.089 0.000 0.881 506 V CB 1.687 33.446 31.823 -0.106 0.000 0.983 506 V HN 0.620 nan 8.190 nan 0.000 0.445 507 D N 4.024 124.374 120.400 -0.084 0.000 2.461 507 D HA 0.384 5.024 4.640 -0.001 0.000 0.240 507 D C -0.356 175.903 176.300 -0.068 0.000 1.094 507 D CA -0.474 53.474 54.000 -0.086 0.000 0.868 507 D CB 1.726 42.491 40.800 -0.060 0.000 1.062 507 D HN 0.294 nan 8.370 nan 0.000 0.530 508 K N 1.730 122.079 120.400 -0.085 0.000 2.367 508 K HA 0.252 4.572 4.320 -0.001 0.000 0.263 508 K C -0.321 176.274 176.600 -0.009 0.000 1.000 508 K CA -0.590 55.671 56.287 -0.042 0.000 0.891 508 K CB 0.982 33.454 32.500 -0.047 0.000 1.117 508 K HN 0.015 nan 8.250 nan 0.000 0.443 509 K N 4.170 124.583 120.400 0.023 0.000 2.298 509 K HA 0.224 4.543 4.320 -0.001 0.000 0.280 509 K C -0.261 176.393 176.600 0.090 0.000 1.032 509 K CA -0.520 55.802 56.287 0.059 0.000 0.958 509 K CB 0.543 33.071 32.500 0.047 0.000 0.978 509 K HN 0.507 nan 8.250 nan 0.000 0.472 510 I N 6.219 126.870 120.570 0.135 0.000 2.269 510 I HA 0.054 4.224 4.170 -0.001 0.000 0.293 510 I C 0.208 176.383 176.117 0.097 0.000 1.106 510 I CA -0.397 60.988 61.300 0.142 0.000 1.248 510 I CB -0.228 37.895 38.000 0.205 0.000 1.444 510 I HN 0.251 nan 8.210 nan 0.000 0.497 511 V N 5.540 125.499 119.914 0.076 0.000 2.612 511 V HA 0.656 4.775 4.120 -0.001 0.000 0.301 511 V C -2.396 173.727 176.094 0.049 0.000 1.046 511 V CA -2.185 60.148 62.300 0.056 0.000 0.946 511 V CB 1.085 32.936 31.823 0.046 0.000 1.003 511 V HN 0.420 nan 8.190 nan 0.000 0.459 512 P HA 0.170 nan 4.420 nan 0.000 0.266 512 P C 0.194 177.512 177.300 0.030 0.000 1.195 512 P CA 0.062 63.181 63.100 0.032 0.000 0.768 512 P CB 0.367 32.082 31.700 0.025 0.000 0.838 513 E N 0.000 120.217 120.200 0.028 0.000 2.725 513 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 513 E CA 0.000 56.414 56.400 0.024 0.000 0.976 513 E CB 0.000 29.712 29.700 0.020 0.000 0.812 513 E HN 0.000 nan 8.360 nan 0.000 0.440