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 3eo4_1_B DATA FIRST_RESID 351 DATA SEQUENCE KIIIRQITDN DLELLXAWRS NPLIYKFFYI QKEPLKWEEH YSWWXSRENR DATA SEQUENCE VDWIILLREN NTIRKVGSVN VSQLNTDNPE IGILIGEFFL WGKHIGRHSV DATA SEQUENCE SLVLKWLKNI GYKKAHARIL ENNIRSIKLF ESLGFKKTKK GRENEWIYEV DATA SEQUENCE NL 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 351 K HA 0.000 nan 4.320 nan 0.000 0.191 351 K C 0.000 176.559 176.600 -0.069 0.000 0.988 351 K CA 0.000 56.241 56.287 -0.076 0.000 0.838 351 K CB 0.000 32.480 32.500 -0.034 0.000 1.064 352 I N 4.320 124.825 120.570 -0.108 0.000 2.412 352 I HA 0.474 4.644 4.170 -0.001 0.000 0.296 352 I C -0.539 175.602 176.117 0.040 0.000 0.987 352 I CA -0.924 60.352 61.300 -0.040 0.000 1.180 352 I CB 1.421 39.376 38.000 -0.075 0.000 1.340 352 I HN 0.390 nan 8.210 nan 0.000 0.455 353 I N 6.310 126.908 120.570 0.047 0.000 2.686 353 I HA 0.471 4.641 4.170 -0.001 0.000 0.295 353 I C -0.614 175.530 176.117 0.046 0.000 1.114 353 I CA -0.482 60.847 61.300 0.049 0.000 1.038 353 I CB 2.087 40.121 38.000 0.056 0.000 1.238 353 I HN 0.383 nan 8.210 nan 0.000 0.420 354 I N 2.357 122.932 120.570 0.010 0.000 2.474 354 I HA 0.898 5.067 4.170 -0.001 0.000 0.294 354 I C -0.678 175.561 176.117 0.202 0.000 1.005 354 I CA -0.693 60.627 61.300 0.034 0.000 1.113 354 I CB 1.923 39.788 38.000 -0.225 0.000 1.289 354 I HN 0.739 nan 8.210 nan 0.000 0.436 355 R N 3.314 124.023 120.500 0.347 0.000 2.771 355 R HA 0.505 4.845 4.340 -0.001 0.000 0.274 355 R C -1.172 175.321 176.300 0.322 0.000 0.987 355 R CA -0.895 55.407 56.100 0.337 0.000 0.908 355 R CB 1.338 31.749 30.300 0.185 0.000 1.213 355 R HN 0.668 nan 8.270 nan 0.000 0.468 356 Q N 1.258 121.120 119.800 0.103 0.000 2.395 356 Q HA 0.101 4.440 4.340 -0.001 0.000 0.271 356 Q C 0.021 176.046 176.000 0.043 0.000 1.026 356 Q CA -0.040 55.696 55.803 -0.111 0.000 0.900 356 Q CB 0.987 29.599 28.738 -0.210 0.000 1.266 356 Q HN 0.524 nan 8.270 nan 0.000 0.430 357 I N 1.613 122.225 120.570 0.070 0.000 2.754 357 I HA -0.002 4.168 4.170 -0.001 0.000 0.285 357 I C 0.219 176.442 176.117 0.175 0.000 1.166 357 I CA 0.417 61.816 61.300 0.165 0.000 1.417 357 I CB 0.714 38.875 38.000 0.268 0.000 1.382 357 I HN 0.720 nan 8.210 nan 0.000 0.588 358 T N 0.950 115.574 114.554 0.116 0.000 2.926 358 T HA 0.330 4.679 4.350 -0.001 0.000 0.289 358 T C 0.638 175.264 174.700 -0.124 0.000 1.054 358 T CA -0.693 61.463 62.100 0.094 0.000 1.015 358 T CB 1.410 70.320 68.868 0.070 0.000 1.167 358 T HN 0.582 nan 8.240 nan 0.000 0.526 359 D N 0.846 121.154 120.400 -0.154 0.000 2.191 359 D HA -0.181 4.459 4.640 -0.001 0.000 0.190 359 D C 1.808 178.005 176.300 -0.173 0.000 1.007 359 D CA 1.541 55.367 54.000 -0.289 0.000 0.865 359 D CB -0.257 40.528 40.800 -0.025 0.000 0.929 359 D HN 0.526 nan 8.370 nan 0.000 0.447 360 N N 0.562 119.222 118.700 -0.067 0.000 2.289 360 N HA -0.108 4.632 4.740 -0.001 0.000 0.184 360 N C 0.750 176.235 175.510 -0.041 0.000 1.016 360 N CA 0.790 53.819 53.050 -0.035 0.000 0.872 360 N CB -0.077 38.404 38.487 -0.009 0.000 0.973 360 N HN 0.352 nan 8.380 nan 0.000 0.433 361 D N 0.366 120.735 120.400 -0.052 0.000 2.355 361 D HA 0.039 4.679 4.640 -0.001 0.000 0.218 361 D C 1.977 178.266 176.300 -0.020 0.000 1.004 361 D CA -0.057 53.922 54.000 -0.035 0.000 0.880 361 D CB 0.245 41.057 40.800 0.021 0.000 0.911 361 D HN 0.274 nan 8.370 nan 0.000 0.528 362 L N 0.771 121.979 121.223 -0.025 0.000 2.042 362 L HA -0.225 4.115 4.340 -0.001 0.000 0.210 362 L C 2.178 179.241 176.870 0.321 0.000 1.076 362 L CA 1.401 56.323 54.840 0.137 0.000 0.749 362 L CB -0.318 41.781 42.059 0.066 0.000 0.893 362 L HN -0.075 nan 8.230 nan 0.000 0.432 363 E N -0.084 120.227 120.200 0.185 0.000 2.106 363 E HA -0.221 4.128 4.350 -0.001 0.000 0.192 363 E C 1.894 178.444 176.600 -0.085 0.000 0.984 363 E CA 0.876 57.332 56.400 0.093 0.000 0.806 363 E CB -0.250 29.445 29.700 -0.008 0.000 0.750 363 E HN 0.242 nan 8.360 nan 0.000 0.458 364 L N 0.408 121.514 121.223 -0.195 0.000 2.072 364 L HA 0.068 4.408 4.340 -0.001 0.000 0.205 364 L C 0.916 177.379 176.870 -0.678 0.000 1.079 364 L CA 0.906 55.441 54.840 -0.508 0.000 0.752 364 L CB -0.444 41.266 42.059 -0.580 0.000 0.906 364 L HN 0.140 nan 8.230 nan 0.000 0.436 368 W N 1.597 122.944 121.300 0.079 0.000 2.379 368 W HA 0.048 4.707 4.660 -0.001 0.000 0.307 368 W C 2.165 178.784 176.519 0.166 0.000 1.200 368 W CA 1.534 58.954 57.345 0.124 0.000 1.297 368 W CB -0.593 28.959 29.460 0.153 0.000 1.140 368 W HN 0.378 nan 8.180 nan 0.000 0.507 369 R N -0.267 120.486 120.500 0.421 0.000 2.276 369 R HA -0.001 4.339 4.340 -0.001 0.000 0.203 369 R C 1.761 178.300 176.300 0.399 0.000 1.017 369 R CA 0.878 57.247 56.100 0.448 0.000 1.010 369 R CB -0.284 30.223 30.300 0.345 0.000 0.900 369 R HN -0.094 nan 8.270 nan 0.000 0.469 370 S N 0.452 116.326 115.700 0.290 0.000 2.556 370 S HA 0.049 4.518 4.470 -0.001 0.000 0.216 370 S C 0.255 175.059 174.600 0.340 0.000 0.970 370 S CA -0.302 58.089 58.200 0.318 0.000 0.912 370 S CB -0.020 63.273 63.200 0.155 0.000 0.790 370 S HN 0.213 nan 8.310 nan 0.000 0.504 371 N N 2.934 121.746 118.700 0.186 0.000 2.406 371 N HA 0.167 4.906 4.740 -0.001 0.000 0.251 371 N C -1.895 173.315 175.510 -0.501 0.000 1.069 371 N CA -1.957 51.058 53.050 -0.058 0.000 0.947 371 N CB 1.458 39.951 38.487 0.010 0.000 1.111 371 N HN 0.009 nan 8.380 nan 0.000 0.497 372 P HA -0.153 nan 4.420 nan 0.000 0.220 372 P C 1.370 178.186 177.300 -0.806 0.000 1.144 372 P CA 0.947 63.189 63.100 -1.430 0.000 0.800 372 P CB 0.443 31.710 31.700 -0.722 0.000 0.772 373 L N -1.759 119.173 121.223 -0.486 0.000 2.465 373 L HA -0.021 4.319 4.340 -0.001 0.000 0.224 373 L C 2.356 179.157 176.870 -0.115 0.000 1.145 373 L CA 0.897 55.550 54.840 -0.312 0.000 0.834 373 L CB -0.326 41.521 42.059 -0.353 0.000 0.944 373 L HN -0.039 nan 8.230 nan 0.000 0.451 374 I N -2.153 118.289 120.570 -0.213 0.000 3.673 374 I HA -0.145 4.025 4.170 -0.001 0.000 0.281 374 I C 2.070 177.876 176.117 -0.519 0.000 1.182 374 I CA 0.205 61.463 61.300 -0.069 0.000 1.391 374 I CB 0.000 38.038 38.000 0.062 0.000 1.383 374 I HN 0.124 nan 8.210 nan 0.000 0.456 375 Y N 2.220 122.172 120.300 -0.580 0.000 2.616 375 Y HA -0.015 4.535 4.550 -0.001 0.000 0.296 375 Y C 2.153 177.783 175.900 -0.450 0.000 1.154 375 Y CA 0.409 58.049 58.100 -0.767 0.000 1.325 375 Y CB -0.860 37.415 38.460 -0.308 0.000 1.007 375 Y HN 0.110 nan 8.280 nan 0.000 0.542 376 K N 0.194 120.330 120.400 -0.440 0.000 2.360 376 K HA -0.170 4.150 4.320 -0.001 0.000 0.201 376 K C 0.297 176.630 176.600 -0.446 0.000 1.046 376 K CA 1.504 57.512 56.287 -0.464 0.000 0.940 376 K CB -0.600 31.485 32.500 -0.693 0.000 0.748 376 K HN 0.387 nan 8.250 nan 0.000 0.465 377 F N 0.414 120.312 119.950 -0.086 0.000 2.695 377 F HA 0.365 4.892 4.527 -0.000 0.000 0.303 377 F C 0.203 176.161 175.800 0.263 0.000 1.091 377 F CA -0.862 57.160 58.000 0.036 0.000 1.300 377 F CB 0.156 39.147 39.000 -0.015 0.000 1.071 377 F HN -0.173 nan 8.300 nan 0.000 0.578 378 F N -0.888 119.215 119.950 0.255 0.000 2.422 378 F HA 0.265 4.792 4.527 -0.000 0.000 0.333 378 F C 0.241 176.155 175.800 0.190 0.000 1.095 378 F CA -1.733 56.395 58.000 0.214 0.000 1.038 378 F CB 0.743 39.848 39.000 0.175 0.000 1.156 378 F HN -0.236 nan 8.300 nan 0.000 0.483 379 Y N 4.565 125.028 120.300 0.272 0.000 2.717 379 Y HA 0.083 4.632 4.550 -0.000 0.000 0.330 379 Y C 1.231 177.203 175.900 0.120 0.000 1.217 379 Y CA -0.149 58.042 58.100 0.152 0.000 1.506 379 Y CB 0.213 38.730 38.460 0.095 0.000 1.268 379 Y HN 0.585 nan 8.280 nan 0.000 0.561 380 I N 0.428 120.692 120.570 -0.511 0.000 3.386 380 I HA -0.433 3.737 4.170 -0.001 0.000 0.219 380 I C 0.238 176.273 176.117 -0.136 0.000 0.481 380 I CA 1.519 62.593 61.300 -0.377 0.000 1.328 380 I CB -2.289 35.411 38.000 -0.500 0.000 1.067 380 I HN 0.754 nan 8.210 nan 0.000 0.330 381 Q N 2.036 121.820 119.800 -0.027 0.000 2.255 381 Q HA 0.136 4.476 4.340 -0.001 0.000 0.280 381 Q C 0.750 176.673 176.000 -0.129 0.000 1.068 381 Q CA 0.261 56.017 55.803 -0.077 0.000 0.911 381 Q CB 0.513 29.247 28.738 -0.006 0.000 1.157 381 Q HN 0.525 nan 8.270 nan 0.000 0.380 382 K N 2.496 122.769 120.400 -0.211 0.000 2.440 382 K HA 0.218 4.538 4.320 -0.001 0.000 0.207 382 K C -0.325 176.174 176.600 -0.169 0.000 1.112 382 K CA 0.126 56.350 56.287 -0.104 0.000 1.036 382 K CB 1.212 33.679 32.500 -0.056 0.000 0.935 382 K HN 0.514 nan 8.250 nan 0.000 0.564 383 E N 0.817 120.738 120.200 -0.464 0.000 2.416 383 E HA 0.373 4.723 4.350 -0.001 0.000 0.273 383 E C -2.777 173.471 176.600 -0.587 0.000 0.935 383 E CA -2.219 53.993 56.400 -0.313 0.000 0.784 383 E CB 1.918 31.535 29.700 -0.137 0.000 1.301 383 E HN -0.197 nan 8.360 nan 0.000 0.454 384 P HA 0.063 nan 4.420 nan 0.000 0.271 384 P C -0.061 177.194 177.300 -0.075 0.000 1.233 384 P CA -0.502 62.578 63.100 -0.034 0.000 0.789 384 P CB 0.479 32.240 31.700 0.102 0.000 0.951 385 L N 1.501 122.711 121.223 -0.022 0.000 2.417 385 L HA 0.180 4.520 4.340 -0.001 0.000 0.268 385 L C 1.116 178.019 176.870 0.054 0.000 1.158 385 L CA 0.276 55.117 54.840 0.001 0.000 0.819 385 L CB -0.608 41.445 42.059 -0.009 0.000 1.112 385 L HN 0.309 nan 8.230 nan 0.000 0.458 386 K N 2.063 122.512 120.400 0.082 0.000 2.098 386 K HA 0.041 4.360 4.320 -0.001 0.000 0.261 386 K C 0.781 177.517 176.600 0.228 0.000 0.987 386 K CA -0.452 55.921 56.287 0.143 0.000 0.916 386 K CB 1.297 33.867 32.500 0.117 0.000 1.039 386 K HN 0.656 nan 8.250 nan 0.000 0.455 387 W N 3.891 125.252 121.300 0.100 0.000 2.338 387 W HA -0.230 4.430 4.660 -0.001 0.000 0.304 387 W C 1.313 177.963 176.519 0.218 0.000 1.212 387 W CA 1.898 59.338 57.345 0.158 0.000 1.264 387 W CB 0.259 29.773 29.460 0.090 0.000 1.142 387 W HN 0.731 nan 8.180 nan 0.000 0.512 388 E N 0.701 120.978 120.200 0.129 0.000 2.110 388 E HA -0.251 4.099 4.350 -0.001 0.000 0.193 388 E C 1.596 178.213 176.600 0.027 0.000 0.988 388 E CA 1.721 58.148 56.400 0.044 0.000 0.804 388 E CB -0.984 28.787 29.700 0.119 0.000 0.745 388 E HN 0.509 nan 8.360 nan 0.000 0.458 389 E N 0.093 120.332 120.200 0.065 0.000 2.046 389 E HA -0.161 4.189 4.350 -0.001 0.000 0.190 389 E C 2.155 178.827 176.600 0.120 0.000 0.982 389 E CA 1.044 57.495 56.400 0.085 0.000 0.800 389 E CB -0.284 29.467 29.700 0.085 0.000 0.756 389 E HN 0.315 nan 8.360 nan 0.000 0.449 390 H N -0.157 118.899 119.070 -0.022 0.000 2.352 390 H HA -0.199 4.357 4.556 -0.000 0.000 0.299 390 H C 1.798 177.112 175.328 -0.023 0.000 1.097 390 H CA 1.736 57.777 56.048 -0.012 0.000 1.311 390 H CB -0.252 29.468 29.762 -0.071 0.000 1.377 390 H HN 0.193 nan 8.280 nan 0.000 0.504 391 Y N 0.028 120.027 120.300 -0.500 0.000 2.242 391 Y HA -0.155 4.395 4.550 -0.001 0.000 0.291 391 Y C 2.976 178.792 175.900 -0.139 0.000 1.137 391 Y CA 1.669 59.452 58.100 -0.529 0.000 1.181 391 Y CB -0.619 37.364 38.460 -0.796 0.000 0.989 391 Y HN 0.309 nan 8.280 nan 0.000 0.527 392 S N -0.528 115.151 115.700 -0.036 0.000 2.382 392 S HA -0.264 4.206 4.470 -0.001 0.000 0.228 392 S C 1.919 176.488 174.600 -0.053 0.000 1.027 392 S CA 1.479 59.662 58.200 -0.029 0.000 0.991 392 S CB -0.897 62.325 63.200 0.037 0.000 0.823 392 S HN 0.703 nan 8.310 nan 0.000 0.469 393 W N 2.609 123.826 121.300 -0.139 0.000 2.335 393 W HA 0.024 4.684 4.660 -0.000 0.000 0.311 393 W C 1.229 177.652 176.519 -0.160 0.000 1.213 393 W CA 0.998 58.271 57.345 -0.120 0.000 1.274 393 W CB -0.714 28.705 29.460 -0.069 0.000 1.148 393 W HN 0.412 nan 8.180 nan 0.000 0.498 397 R N 1.575 121.715 120.500 -0.600 0.000 2.484 397 R HA 0.442 4.782 4.340 -0.001 0.000 0.293 397 R C -0.295 175.777 176.300 -0.381 0.000 1.023 397 R CA 0.738 56.495 56.100 -0.571 0.000 1.037 397 R CB 0.206 30.016 30.300 -0.818 0.000 0.951 397 R HN 0.524 nan 8.270 nan 0.000 0.418 398 E N 1.699 121.750 120.200 -0.249 0.000 2.366 398 E HA 0.146 4.495 4.350 -0.001 0.000 0.278 398 E C -0.818 175.718 176.600 -0.108 0.000 0.923 398 E CA -0.991 55.307 56.400 -0.170 0.000 0.761 398 E CB 1.741 31.364 29.700 -0.127 0.000 1.231 398 E HN 0.506 nan 8.360 nan 0.000 0.443 399 N N 2.010 120.666 118.700 -0.074 0.000 2.727 399 N HA -0.221 4.519 4.740 -0.001 0.000 0.249 399 N C -0.878 174.625 175.510 -0.011 0.000 1.048 399 N CA 1.431 54.470 53.050 -0.018 0.000 0.714 399 N CB -1.132 37.357 38.487 0.005 0.000 0.959 399 N HN 0.613 nan 8.380 nan 0.000 0.544 400 R N -2.681 117.787 120.500 -0.055 0.000 2.739 400 R HA 0.747 5.087 4.340 -0.001 0.000 0.271 400 R C -1.432 174.788 176.300 -0.133 0.000 1.010 400 R CA -0.937 55.131 56.100 -0.053 0.000 0.897 400 R CB 1.481 31.752 30.300 -0.049 0.000 1.236 400 R HN -0.136 nan 8.270 nan 0.000 0.466 401 V N 1.093 120.905 119.914 -0.170 0.000 2.709 401 V HA 0.383 4.502 4.120 -0.001 0.000 0.308 401 V C -1.263 174.599 176.094 -0.387 0.000 1.062 401 V CA -0.743 61.275 62.300 -0.470 0.000 0.901 401 V CB 2.077 33.361 31.823 -0.897 0.000 1.003 401 V HN 0.832 nan 8.190 nan 0.000 0.425 402 D N 3.491 123.666 120.400 -0.376 0.000 2.502 402 D HA 0.514 5.154 4.640 -0.001 0.000 0.249 402 D C -1.075 175.170 176.300 -0.090 0.000 1.092 402 D CA -0.232 53.748 54.000 -0.033 0.000 0.839 402 D CB 1.559 42.471 40.800 0.186 0.000 1.264 402 D HN 0.407 nan 8.370 nan 0.000 0.511 403 W N 2.362 123.710 121.300 0.079 0.000 2.706 403 W HA 0.476 5.136 4.660 -0.001 0.000 0.346 403 W C -0.572 176.027 176.519 0.133 0.000 1.071 403 W CA -0.826 56.559 57.345 0.068 0.000 1.206 403 W CB 1.418 30.879 29.460 0.002 0.000 1.413 403 W HN 0.081 nan 8.180 nan 0.000 0.542 404 I N 3.115 123.907 120.570 0.369 0.000 2.385 404 I HA 0.262 4.432 4.170 -0.001 0.000 0.294 404 I C 0.251 176.526 176.117 0.263 0.000 0.988 404 I CA -1.148 60.347 61.300 0.325 0.000 1.265 404 I CB 0.913 39.088 38.000 0.291 0.000 1.388 404 I HN 0.146 nan 8.210 nan 0.000 0.480 405 I N 6.669 127.369 120.570 0.216 0.000 2.396 405 I HA 0.203 4.373 4.170 -0.001 0.000 0.289 405 I C -0.152 176.049 176.117 0.140 0.000 1.056 405 I CA -0.276 61.104 61.300 0.133 0.000 1.365 405 I CB 0.396 38.436 38.000 0.067 0.000 1.407 405 I HN 0.226 nan 8.210 nan 0.000 0.509 406 L N 7.169 128.459 121.223 0.111 0.000 2.296 406 L HA 0.467 4.806 4.340 -0.001 0.000 0.286 406 L C -0.546 176.362 176.870 0.063 0.000 1.023 406 L CA -0.699 54.201 54.840 0.099 0.000 0.812 406 L CB 1.652 43.768 42.059 0.095 0.000 1.223 406 L HN 0.455 nan 8.230 nan 0.000 0.421 407 L N 4.911 126.170 121.223 0.059 0.000 2.296 407 L HA 0.469 4.809 4.340 -0.001 0.000 0.286 407 L C -0.061 176.827 176.870 0.030 0.000 1.023 407 L CA -0.127 54.731 54.840 0.031 0.000 0.812 407 L CB 1.215 43.290 42.059 0.027 0.000 1.223 407 L HN 0.586 nan 8.230 nan 0.000 0.421 408 R N 4.589 125.097 120.500 0.014 0.000 2.229 408 R HA 0.566 4.906 4.340 -0.001 0.000 0.328 408 R C -1.371 174.933 176.300 0.007 0.000 1.009 408 R CA -0.251 55.858 56.100 0.014 0.000 0.864 408 R CB 0.752 31.058 30.300 0.011 0.000 1.085 408 R HN 0.868 nan 8.270 nan 0.000 0.453 409 E N 2.662 122.869 120.200 0.012 0.000 2.347 409 E HA 0.199 4.549 4.350 -0.001 0.000 0.285 409 E C -1.177 175.429 176.600 0.009 0.000 0.925 409 E CA -1.001 55.403 56.400 0.007 0.000 0.779 409 E CB 1.049 30.751 29.700 0.004 0.000 1.233 409 E HN 0.728 nan 8.360 nan 0.000 0.414 410 N N 2.416 121.120 118.700 0.006 0.000 2.727 410 N HA -0.248 4.491 4.740 -0.001 0.000 0.251 410 N C -0.963 174.552 175.510 0.009 0.000 1.040 410 N CA 0.810 53.864 53.050 0.006 0.000 0.712 410 N CB -1.390 37.099 38.487 0.005 0.000 0.912 410 N HN 0.908 nan 8.380 nan 0.000 0.545 411 N N -2.272 116.434 118.700 0.010 0.000 2.693 411 N HA -0.242 4.497 4.740 -0.001 0.000 0.249 411 N C -0.644 174.876 175.510 0.016 0.000 1.119 411 N CA 1.442 54.499 53.050 0.013 0.000 0.717 411 N CB -0.750 37.743 38.487 0.011 0.000 1.071 411 N HN 0.700 nan 8.380 nan 0.000 0.555 412 T N -2.159 112.406 114.554 0.019 0.000 2.893 412 T HA 0.763 5.112 4.350 -0.001 0.000 0.291 412 T C -0.498 174.220 174.700 0.030 0.000 1.028 412 T CA -0.815 61.300 62.100 0.025 0.000 0.995 412 T CB 2.095 70.978 68.868 0.025 0.000 1.051 412 T HN 0.134 nan 8.240 nan 0.000 0.470 413 I N 2.980 123.573 120.570 0.038 0.000 2.447 413 I HA 0.572 4.741 4.170 -0.001 0.000 0.287 413 I C 0.008 176.162 176.117 0.061 0.000 1.023 413 I CA -0.900 60.428 61.300 0.047 0.000 1.083 413 I CB 1.811 39.838 38.000 0.046 0.000 1.245 413 I HN 0.805 nan 8.210 nan 0.000 0.434 414 R N 4.346 124.891 120.500 0.075 0.000 2.837 414 R HA 0.655 4.994 4.340 -0.001 0.000 0.271 414 R C -1.431 174.953 176.300 0.139 0.000 0.993 414 R CA -1.186 54.974 56.100 0.100 0.000 0.931 414 R CB 1.693 32.052 30.300 0.099 0.000 1.206 414 R HN 0.306 nan 8.270 nan 0.000 0.474 415 K N 1.323 121.836 120.400 0.188 0.000 2.276 415 K HA 0.225 4.545 4.320 -0.001 0.000 0.285 415 K C -0.147 176.702 176.600 0.414 0.000 1.062 415 K CA -0.448 56.014 56.287 0.292 0.000 0.918 415 K CB 1.912 34.589 32.500 0.295 0.000 1.055 415 K HN 0.343 nan 8.250 nan 0.000 0.477 416 V N 1.643 121.735 119.914 0.298 0.000 3.612 416 V HA 0.237 4.357 4.120 -0.001 0.000 0.268 416 V C 0.498 176.424 176.094 -0.280 0.000 1.365 416 V CA 0.688 63.052 62.300 0.106 0.000 1.044 416 V CB 1.026 32.885 31.823 0.061 0.000 0.820 416 V HN 1.033 nan 8.190 nan 0.000 0.444 417 G N -0.782 107.859 108.800 -0.265 0.000 2.341 417 G HA2 0.471 4.431 3.960 -0.001 0.000 0.299 417 G HA3 0.471 4.431 3.960 -0.001 0.000 0.299 417 G C -1.416 173.504 174.900 0.033 0.000 1.274 417 G CA 0.412 45.178 45.100 -0.555 0.000 0.853 417 G HN 0.102 nan 8.290 nan 0.000 0.493 418 S N -1.748 113.993 115.700 0.070 0.000 2.549 418 S HA 0.767 5.237 4.470 -0.001 0.000 0.280 418 S C -1.586 173.111 174.600 0.161 0.000 1.109 418 S CA -0.372 57.968 58.200 0.233 0.000 0.905 418 S CB 1.840 65.251 63.200 0.353 0.000 1.081 418 S HN 1.754 nan 8.310 nan 0.000 0.477 419 V N 3.807 123.852 119.914 0.219 0.000 2.841 419 V HA 0.850 4.969 4.120 -0.001 0.000 0.310 419 V C -1.665 174.641 176.094 0.352 0.000 1.090 419 V CA -0.584 61.827 62.300 0.185 0.000 0.930 419 V CB 1.988 33.840 31.823 0.048 0.000 1.014 419 V HN 1.128 nan 8.190 nan 0.000 0.425 420 N N 3.651 122.531 118.700 0.299 0.000 2.494 420 N HA 0.773 5.513 4.740 -0.001 0.000 0.270 420 N C -1.439 174.241 175.510 0.283 0.000 1.285 420 N CA -0.652 52.608 53.050 0.350 0.000 0.812 420 N CB 2.280 40.918 38.487 0.251 0.000 1.557 420 N HN 0.589 nan 8.380 nan 0.000 0.487 421 V N -1.614 118.471 119.914 0.285 0.000 2.709 421 V HA 0.936 5.055 4.120 -0.001 0.000 0.308 421 V C -0.129 176.031 176.094 0.109 0.000 1.062 421 V CA -0.700 61.710 62.300 0.183 0.000 0.901 421 V CB 0.724 32.692 31.823 0.241 0.000 1.003 421 V HN 1.050 nan 8.190 nan 0.000 0.425 422 S N 1.726 117.459 115.700 0.055 0.000 2.810 422 S HA 0.675 5.145 4.470 -0.001 0.000 0.315 422 S C -0.195 174.418 174.600 0.022 0.000 1.138 422 S CA -0.604 57.618 58.200 0.037 0.000 0.889 422 S CB 1.486 64.713 63.200 0.047 0.000 1.236 422 S HN 0.967 nan 8.310 nan 0.000 0.548 423 Q N -0.461 119.359 119.800 0.034 0.000 2.475 423 Q HA -0.139 4.200 4.340 -0.001 0.000 0.280 423 Q C 0.448 176.482 176.000 0.057 0.000 1.234 423 Q CA 0.609 56.444 55.803 0.053 0.000 0.873 423 Q CB -2.103 26.688 28.738 0.088 0.000 1.256 423 Q HN 0.646 nan 8.270 nan 0.000 0.475 424 L N 0.317 121.574 121.223 0.056 0.000 2.465 424 L HA -0.094 4.246 4.340 -0.001 0.000 0.224 424 L C 1.816 178.810 176.870 0.206 0.000 1.145 424 L CA 0.973 55.873 54.840 0.099 0.000 0.834 424 L CB -0.316 41.823 42.059 0.135 0.000 0.944 424 L HN 0.478 nan 8.230 nan 0.000 0.451 425 N N -0.683 118.092 118.700 0.127 0.000 2.370 425 N HA -0.027 4.713 4.740 -0.001 0.000 0.198 425 N C 0.524 176.100 175.510 0.110 0.000 1.156 425 N CA 0.348 53.462 53.050 0.107 0.000 0.839 425 N CB -0.372 38.148 38.487 0.056 0.000 0.989 425 N HN 0.245 nan 8.380 nan 0.000 0.468 426 T N -2.458 112.187 114.554 0.152 0.000 2.905 426 T HA 0.280 4.630 4.350 -0.001 0.000 0.283 426 T C 0.330 175.163 174.700 0.222 0.000 1.031 426 T CA -0.565 61.619 62.100 0.141 0.000 1.002 426 T CB 1.618 70.554 68.868 0.114 0.000 1.200 426 T HN -0.003 nan 8.240 nan 0.000 0.560 427 D N -0.554 119.944 120.400 0.164 0.000 2.328 427 D HA 0.078 4.718 4.640 -0.001 0.000 0.221 427 D C 0.279 176.710 176.300 0.218 0.000 1.072 427 D CA -0.102 54.014 54.000 0.194 0.000 0.850 427 D CB -0.272 40.582 40.800 0.090 0.000 0.922 427 D HN 0.446 nan 8.370 nan 0.000 0.516 428 N N 0.997 119.811 118.700 0.190 0.000 2.726 428 N HA 0.202 4.942 4.740 -0.001 0.000 0.253 428 N C -2.935 172.717 175.510 0.236 0.000 1.530 428 N CA -1.357 51.812 53.050 0.200 0.000 0.772 428 N CB 1.348 39.930 38.487 0.159 0.000 1.220 428 N HN -0.061 nan 8.380 nan 0.000 0.508 429 P HA 0.073 nan 4.420 nan 0.000 0.269 429 P C -0.361 176.853 177.300 -0.143 0.000 1.215 429 P CA 0.143 63.216 63.100 -0.045 0.000 0.780 429 P CB 1.136 32.680 31.700 -0.260 0.000 0.898 430 E N 1.594 121.653 120.200 -0.235 0.000 2.197 430 E HA 0.385 4.734 4.350 -0.001 0.000 0.281 430 E C -0.725 175.756 176.600 -0.199 0.000 0.995 430 E CA -0.652 55.438 56.400 -0.517 0.000 0.808 430 E CB 0.430 29.906 29.700 -0.373 0.000 1.093 430 E HN 0.326 nan 8.360 nan 0.000 0.394 431 I N 3.764 124.228 120.570 -0.176 0.000 2.336 431 I HA 0.406 4.576 4.170 -0.001 0.000 0.292 431 I C 0.476 176.604 176.117 0.017 0.000 0.991 431 I CA -0.615 60.692 61.300 0.010 0.000 1.227 431 I CB 1.708 39.801 38.000 0.156 0.000 1.366 431 I HN 0.534 nan 8.210 nan 0.000 0.466 432 G N 6.056 114.904 108.800 0.079 0.000 2.448 432 G HA2 0.758 4.717 3.960 -0.001 0.000 0.324 432 G HA3 0.758 4.717 3.960 -0.001 0.000 0.324 432 G C -1.518 173.449 174.900 0.111 0.000 1.203 432 G CA -0.427 44.720 45.100 0.078 0.000 0.954 432 G HN 0.481 nan 8.290 nan 0.000 0.480 433 I N 0.858 121.482 120.570 0.090 0.000 2.680 433 I HA 0.670 4.840 4.170 -0.001 0.000 0.291 433 I C -1.954 174.169 176.117 0.011 0.000 1.244 433 I CA -0.934 60.383 61.300 0.028 0.000 1.042 433 I CB 2.162 40.124 38.000 -0.063 0.000 1.277 433 I HN 0.475 nan 8.210 nan 0.000 0.423 434 L N 9.025 130.248 121.223 0.001 0.000 2.482 434 L HA 0.708 5.047 4.340 -0.001 0.000 0.269 434 L C -1.620 175.176 176.870 -0.123 0.000 0.967 434 L CA -0.466 54.376 54.840 0.005 0.000 0.851 434 L CB 1.661 43.801 42.059 0.134 0.000 1.242 434 L HN 0.603 nan 8.230 nan 0.000 0.404 435 I N 2.590 123.070 120.570 -0.151 0.000 2.339 435 I HA 0.700 4.870 4.170 -0.001 0.000 0.290 435 I C 0.941 176.983 176.117 -0.125 0.000 0.994 435 I CA 0.279 61.471 61.300 -0.180 0.000 1.191 435 I CB 1.940 39.889 38.000 -0.085 0.000 1.343 435 I HN 0.639 nan 8.210 nan 0.000 0.458 436 G N 5.259 113.601 108.800 -0.763 0.000 2.484 436 G HA2 -0.021 3.939 3.960 -0.001 0.000 0.218 436 G HA3 -0.021 3.939 3.960 -0.001 0.000 0.218 436 G C 0.410 175.159 174.900 -0.253 0.000 1.130 436 G CA -0.003 44.489 45.100 -1.013 0.000 0.784 436 G HN 0.715 nan 8.290 nan 0.000 0.543 437 E N 0.069 120.195 120.200 -0.123 0.000 2.089 437 E HA 0.226 4.576 4.350 -0.001 0.000 0.284 437 E C 0.158 176.629 176.600 -0.216 0.000 1.023 437 E CA -0.762 55.621 56.400 -0.028 0.000 0.819 437 E CB 1.055 30.779 29.700 0.039 0.000 1.076 437 E HN 0.226 nan 8.360 nan 0.000 0.396 438 F N 3.114 122.715 119.950 -0.582 0.000 2.216 438 F HA -0.140 4.387 4.527 -0.000 0.000 0.300 438 F C 0.998 176.135 175.800 -1.105 0.000 1.085 438 F CA 1.287 58.476 58.000 -1.352 0.000 1.326 438 F CB 0.167 38.443 39.000 -1.207 0.000 1.027 438 F HN 0.434 nan 8.300 nan 0.000 0.497 439 F N 0.000 119.747 119.950 -0.339 0.000 2.797 439 F HA 0.146 4.672 4.527 -0.001 0.000 0.302 439 F C 1.548 177.231 175.800 -0.196 0.000 1.130 439 F CA 0.262 58.100 58.000 -0.270 0.000 1.387 439 F CB -0.321 38.624 39.000 -0.090 0.000 1.107 439 F HN -0.042 nan 8.300 nan 0.000 0.577 440 L N -1.492 119.697 121.223 -0.056 0.000 2.446 440 L HA 0.019 4.359 4.340 -0.001 0.000 0.219 440 L C 0.453 177.359 176.870 0.060 0.000 1.116 440 L CA -0.160 54.691 54.840 0.019 0.000 0.844 440 L CB -0.181 41.907 42.059 0.047 0.000 0.970 440 L HN 0.064 nan 8.230 nan 0.000 0.457 441 W N 0.776 121.903 121.300 -0.288 0.000 2.231 441 W HA 0.260 4.920 4.660 -0.000 0.000 0.341 441 W C 1.544 177.881 176.519 -0.304 0.000 1.298 441 W CA 0.424 57.572 57.345 -0.328 0.000 1.266 441 W CB -0.566 28.618 29.460 -0.460 0.000 1.172 441 W HN 0.261 nan 8.180 nan 0.000 0.568 442 G N 1.763 110.506 108.800 -0.095 0.000 2.162 442 G HA2 -0.374 3.585 3.960 -0.001 0.000 0.260 442 G HA3 -0.374 3.585 3.960 -0.001 0.000 0.260 442 G C 0.882 175.551 174.900 -0.385 0.000 0.976 442 G CA 0.562 45.535 45.100 -0.213 0.000 0.655 442 G HN 0.502 nan 8.290 nan 0.000 0.533 443 K N -0.343 119.867 120.400 -0.317 0.000 2.514 443 K HA 0.451 4.771 4.320 -0.001 0.000 0.207 443 K C 1.031 177.461 176.600 -0.282 0.000 1.035 443 K CA 0.022 56.107 56.287 -0.338 0.000 1.113 443 K CB 0.022 32.442 32.500 -0.133 0.000 0.846 443 K HN 0.652 nan 8.250 nan 0.000 0.491 444 H N -1.841 117.192 119.070 -0.063 0.000 3.179 444 H HA -0.222 4.334 4.556 -0.000 0.000 0.250 444 H C 1.033 176.327 175.328 -0.057 0.000 1.142 444 H CA 0.765 56.771 56.048 -0.069 0.000 1.165 444 H CB -1.984 27.749 29.762 -0.049 0.000 1.253 444 H HN 0.234 nan 8.280 nan 0.000 0.325 445 I N 0.088 120.659 120.570 0.001 0.000 2.252 445 I HA -0.163 4.007 4.170 -0.001 0.000 0.245 445 I C 2.824 178.925 176.117 -0.027 0.000 1.102 445 I CA 1.537 62.832 61.300 -0.008 0.000 1.385 445 I CB -0.260 37.725 38.000 -0.026 0.000 1.064 445 I HN 0.501 nan 8.210 nan 0.000 0.414 446 G N 0.397 109.137 108.800 -0.099 0.000 2.421 446 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.216 446 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.216 446 G C 1.754 176.536 174.900 -0.197 0.000 1.171 446 G CA 0.756 45.751 45.100 -0.175 0.000 0.775 446 G HN 0.246 nan 8.290 nan 0.000 0.543 447 R N -0.320 120.077 120.500 -0.171 0.000 2.094 447 R HA -0.224 4.116 4.340 -0.001 0.000 0.239 447 R C 2.337 178.577 176.300 -0.100 0.000 1.137 447 R CA 2.208 58.207 56.100 -0.167 0.000 0.943 447 R CB -0.619 29.632 30.300 -0.082 0.000 0.850 447 R HN 0.581 nan 8.270 nan 0.000 0.433 448 H N -0.236 118.773 119.070 -0.102 0.000 2.387 448 H HA 0.001 4.556 4.556 -0.001 0.000 0.299 448 H C 1.964 177.228 175.328 -0.108 0.000 1.090 448 H CA 2.234 58.231 56.048 -0.085 0.000 1.332 448 H CB 0.042 29.771 29.762 -0.054 0.000 1.386 448 H HN 0.181 nan 8.280 nan 0.000 0.516 449 S N -0.628 115.051 115.700 -0.034 0.000 2.355 449 S HA -0.136 4.333 4.470 -0.001 0.000 0.222 449 S C 2.358 176.839 174.600 -0.198 0.000 1.031 449 S CA 1.122 59.255 58.200 -0.113 0.000 0.993 449 S CB -0.353 62.803 63.200 -0.074 0.000 0.859 449 S HN 0.249 nan 8.310 nan 0.000 0.453 450 V N 2.652 122.453 119.914 -0.188 0.000 2.343 450 V HA -0.170 3.949 4.120 -0.001 0.000 0.247 450 V C 2.745 178.764 176.094 -0.126 0.000 1.051 450 V CA 1.942 64.144 62.300 -0.164 0.000 1.036 450 V CB -1.061 30.600 31.823 -0.271 0.000 0.654 450 V HN 0.714 nan 8.190 nan 0.000 0.451 451 S N -0.142 115.459 115.700 -0.166 0.000 2.423 451 S HA -0.105 4.364 4.470 -0.001 0.000 0.231 451 S C 1.938 176.436 174.600 -0.170 0.000 1.014 451 S CA 1.266 59.384 58.200 -0.137 0.000 0.965 451 S CB -0.587 62.511 63.200 -0.171 0.000 0.785 451 S HN 0.527 nan 8.310 nan 0.000 0.495 452 L N 0.888 121.949 121.223 -0.269 0.000 2.083 452 L HA -0.033 4.307 4.340 -0.001 0.000 0.209 452 L C 2.643 179.393 176.870 -0.201 0.000 1.083 452 L CA 0.984 55.670 54.840 -0.256 0.000 0.752 452 L CB -0.567 41.297 42.059 -0.326 0.000 0.899 452 L HN 0.265 nan 8.230 nan 0.000 0.433 453 V N -0.281 119.494 119.914 -0.233 0.000 2.591 453 V HA -0.193 3.926 4.120 -0.001 0.000 0.249 453 V C 2.321 178.488 176.094 0.122 0.000 1.053 453 V CA 1.095 63.300 62.300 -0.157 0.000 1.068 453 V CB -0.173 31.516 31.823 -0.225 0.000 0.689 453 V HN 0.324 nan 8.190 nan 0.000 0.462 454 L N 0.086 121.359 121.223 0.082 0.000 2.046 454 L HA -0.193 4.147 4.340 -0.001 0.000 0.208 454 L C 2.610 179.545 176.870 0.107 0.000 1.077 454 L CA 1.663 56.577 54.840 0.123 0.000 0.747 454 L CB -0.575 41.557 42.059 0.122 0.000 0.896 454 L HN 0.292 nan 8.230 nan 0.000 0.432 455 K N -0.166 120.280 120.400 0.076 0.000 2.057 455 K HA -0.254 4.065 4.320 -0.001 0.000 0.207 455 K C 1.901 178.584 176.600 0.138 0.000 1.049 455 K CA 1.519 57.849 56.287 0.072 0.000 0.931 455 K CB -0.619 31.901 32.500 0.032 0.000 0.714 455 K HN 0.312 nan 8.250 nan 0.000 0.440 456 W N 0.859 122.157 121.300 -0.003 0.000 2.355 456 W HA -0.115 4.544 4.660 -0.000 0.000 0.309 456 W C 1.476 178.062 176.519 0.110 0.000 1.206 456 W CA 1.714 59.091 57.345 0.052 0.000 1.284 456 W CB -0.355 29.136 29.460 0.052 0.000 1.145 456 W HN 0.063 nan 8.180 nan 0.000 0.502 457 L N 0.779 122.102 121.223 0.166 0.000 2.012 457 L HA -0.276 4.063 4.340 -0.001 0.000 0.210 457 L C 2.679 179.586 176.870 0.061 0.000 1.073 457 L CA 2.110 56.969 54.840 0.032 0.000 0.748 457 L CB -1.045 41.069 42.059 0.092 0.000 0.891 457 L HN 0.013 nan 8.230 nan 0.000 0.431 458 K N 0.134 120.567 120.400 0.054 0.000 2.026 458 K HA -0.202 4.118 4.320 -0.001 0.000 0.208 458 K C 1.931 178.522 176.600 -0.016 0.000 1.048 458 K CA 1.756 58.062 56.287 0.031 0.000 0.929 458 K CB -0.004 32.511 32.500 0.026 0.000 0.713 458 K HN 0.234 nan 8.250 nan 0.000 0.439 459 N N 1.288 119.966 118.700 -0.036 0.000 2.223 459 N HA -0.150 4.589 4.740 -0.001 0.000 0.185 459 N C 1.693 177.128 175.510 -0.125 0.000 1.016 459 N CA 1.501 54.515 53.050 -0.061 0.000 0.863 459 N CB -0.253 38.217 38.487 -0.028 0.000 0.983 459 N HN 0.516 nan 8.380 nan 0.000 0.429 460 I N -4.167 116.269 120.570 -0.224 0.000 3.684 460 I HA 0.310 4.479 4.170 -0.001 0.000 0.304 460 I C 1.003 176.978 176.117 -0.236 0.000 1.278 460 I CA 0.515 61.656 61.300 -0.265 0.000 1.272 460 I CB -0.143 37.579 38.000 -0.464 0.000 1.029 460 I HN 0.059 nan 8.210 nan 0.000 0.458 461 G N 0.317 109.015 108.800 -0.170 0.000 2.192 461 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.193 461 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.193 461 G C -0.096 174.671 174.900 -0.222 0.000 0.999 461 G CA -0.462 44.516 45.100 -0.203 0.000 0.659 461 G HN 0.409 nan 8.290 nan 0.000 0.503 462 Y N 0.911 121.154 120.300 -0.095 0.000 2.397 462 Y HA 0.489 5.039 4.550 -0.000 0.000 0.335 462 Y C 1.705 177.582 175.900 -0.039 0.000 1.213 462 Y CA 0.270 58.337 58.100 -0.055 0.000 1.391 462 Y CB 0.809 39.245 38.460 -0.039 0.000 1.293 462 Y HN -0.118 nan 8.280 nan 0.000 0.557 463 K N 1.378 121.855 120.400 0.130 0.000 2.348 463 K HA 0.209 4.529 4.320 -0.001 0.000 0.194 463 K C -0.124 176.507 176.600 0.053 0.000 1.052 463 K CA 0.542 56.863 56.287 0.057 0.000 1.004 463 K CB 0.547 33.060 32.500 0.022 0.000 0.873 463 K HN 0.622 nan 8.250 nan 0.000 0.523 464 K N -0.405 120.049 120.400 0.090 0.000 2.495 464 K HA 0.689 5.009 4.320 -0.001 0.000 0.268 464 K C -1.424 175.223 176.600 0.079 0.000 1.008 464 K CA -0.785 55.532 56.287 0.051 0.000 0.882 464 K CB 2.603 35.136 32.500 0.056 0.000 1.443 464 K HN -0.024 nan 8.250 nan 0.000 0.447 465 A N 1.083 123.940 122.820 0.062 0.000 2.612 465 A HA 0.609 4.929 4.320 -0.001 0.000 0.293 465 A C -1.741 175.996 177.584 0.256 0.000 1.075 465 A CA -0.749 51.368 52.037 0.133 0.000 0.680 465 A CB 1.308 20.390 19.000 0.135 0.000 1.279 465 A HN 0.878 nan 8.150 nan 0.000 0.411 466 H N -0.441 118.757 119.070 0.213 0.000 2.977 466 H HA 0.896 5.452 4.556 -0.001 0.000 0.350 466 H C -0.911 174.477 175.328 0.099 0.000 1.238 466 H CA -0.574 55.624 56.048 0.251 0.000 1.124 466 H CB 1.656 31.492 29.762 0.123 0.000 1.866 466 H HN 1.435 nan 8.280 nan 0.000 0.550 467 A N 1.567 124.358 122.820 -0.048 0.000 2.475 467 A HA 0.594 4.914 4.320 -0.001 0.000 0.301 467 A C -0.701 176.839 177.584 -0.074 0.000 1.059 467 A CA -0.925 50.864 52.037 -0.413 0.000 0.710 467 A CB 1.690 19.831 19.000 -1.432 0.000 1.288 467 A HN 0.680 nan 8.150 nan 0.000 0.408 468 R N 0.880 121.343 120.500 -0.061 0.000 2.294 468 R HA 0.684 5.024 4.340 -0.001 0.000 0.319 468 R C -1.168 175.143 176.300 0.017 0.000 0.984 468 R CA -0.077 56.051 56.100 0.047 0.000 0.861 468 R CB 1.014 31.334 30.300 0.032 0.000 1.104 468 R HN 0.665 nan 8.270 nan 0.000 0.451 469 I N 3.582 124.225 120.570 0.121 0.000 2.619 469 I HA 0.289 4.459 4.170 -0.001 0.000 0.292 469 I C -0.331 175.927 176.117 0.234 0.000 1.100 469 I CA -0.910 60.458 61.300 0.113 0.000 1.043 469 I CB 2.151 40.136 38.000 -0.025 0.000 1.239 469 I HN 0.333 nan 8.210 nan 0.000 0.420 470 L N 3.983 125.345 121.223 0.231 0.000 2.397 470 L HA 0.139 4.478 4.340 -0.001 0.000 0.271 470 L C 1.367 178.414 176.870 0.295 0.000 1.148 470 L CA -0.194 54.816 54.840 0.283 0.000 0.825 470 L CB 1.128 43.377 42.059 0.317 0.000 1.117 470 L HN 0.745 nan 8.230 nan 0.000 0.456 471 E N 1.126 121.531 120.200 0.342 0.000 2.267 471 E HA -0.279 4.070 4.350 -0.001 0.000 0.197 471 E C 1.120 177.855 176.600 0.225 0.000 0.998 471 E CA 2.009 58.605 56.400 0.326 0.000 0.830 471 E CB -0.407 29.512 29.700 0.365 0.000 0.751 471 E HN 0.818 nan 8.360 nan 0.000 0.491 472 N N -0.283 118.564 118.700 0.246 0.000 2.424 472 N HA -0.108 4.632 4.740 -0.001 0.000 0.178 472 N C 0.750 176.415 175.510 0.258 0.000 1.060 472 N CA 0.175 53.380 53.050 0.259 0.000 0.901 472 N CB -0.040 38.616 38.487 0.283 0.000 0.979 472 N HN -0.074 nan 8.380 nan 0.000 0.451 473 N N 1.422 120.206 118.700 0.142 0.000 3.103 473 N HA 0.027 4.767 4.740 -0.001 0.000 0.305 473 N C 0.690 176.029 175.510 -0.285 0.000 1.232 473 N CA -0.247 52.626 53.050 -0.296 0.000 1.190 473 N CB -0.195 38.113 38.487 -0.298 0.000 1.461 473 N HN 0.475 nan 8.380 nan 0.000 0.538 474 I N 1.557 122.011 120.570 -0.194 0.000 2.208 474 I HA -0.292 3.878 4.170 -0.001 0.000 0.245 474 I C 1.876 177.867 176.117 -0.210 0.000 1.097 474 I CA 1.373 62.591 61.300 -0.138 0.000 1.363 474 I CB 0.171 38.138 38.000 -0.055 0.000 1.051 474 I HN 0.302 nan 8.210 nan 0.000 0.413 475 R N 0.139 120.449 120.500 -0.317 0.000 2.083 475 R HA -0.136 4.204 4.340 -0.001 0.000 0.237 475 R C 2.486 178.575 176.300 -0.352 0.000 1.137 475 R CA 1.733 57.627 56.100 -0.343 0.000 0.951 475 R CB -0.783 29.242 30.300 -0.457 0.000 0.851 475 R HN 0.347 nan 8.270 nan 0.000 0.434 476 S N 0.942 116.406 115.700 -0.393 0.000 2.368 476 S HA -0.084 4.386 4.470 -0.001 0.000 0.225 476 S C 1.994 176.497 174.600 -0.163 0.000 1.030 476 S CA 1.069 59.115 58.200 -0.256 0.000 0.999 476 S CB -0.177 62.915 63.200 -0.180 0.000 0.844 476 S HN 0.188 nan 8.310 nan 0.000 0.459 477 I N 1.274 121.706 120.570 -0.231 0.000 2.127 477 I HA -0.272 3.897 4.170 -0.001 0.000 0.241 477 I C 2.436 178.445 176.117 -0.179 0.000 1.075 477 I CA 1.393 62.523 61.300 -0.284 0.000 1.334 477 I CB -0.341 37.544 38.000 -0.192 0.000 1.040 477 I HN 0.210 nan 8.210 nan 0.000 0.405 478 K N 0.521 120.834 120.400 -0.145 0.000 2.103 478 K HA -0.213 4.106 4.320 -0.001 0.000 0.207 478 K C 2.149 178.670 176.600 -0.132 0.000 1.048 478 K CA 1.418 57.641 56.287 -0.106 0.000 0.930 478 K CB -0.280 32.160 32.500 -0.100 0.000 0.716 478 K HN 0.316 nan 8.250 nan 0.000 0.444 479 L N -0.066 121.023 121.223 -0.223 0.000 1.976 479 L HA -0.182 4.158 4.340 -0.001 0.000 0.209 479 L C 2.016 178.643 176.870 -0.406 0.000 1.071 479 L CA 1.478 56.112 54.840 -0.344 0.000 0.746 479 L CB -0.198 41.545 42.059 -0.526 0.000 0.890 479 L HN 0.060 nan 8.230 nan 0.000 0.432 480 F N 0.549 120.302 119.950 -0.328 0.000 2.146 480 F HA -0.176 4.351 4.527 -0.001 0.000 0.298 480 F C 2.546 178.307 175.800 -0.066 0.000 1.096 480 F CA 1.545 59.292 58.000 -0.421 0.000 1.275 480 F CB -0.402 38.143 39.000 -0.759 0.000 1.008 480 F HN 0.146 nan 8.300 nan 0.000 0.480 481 E N -0.192 120.072 120.200 0.106 0.000 2.153 481 E HA -0.188 4.162 4.350 -0.001 0.000 0.194 481 E C 2.294 178.958 176.600 0.106 0.000 0.988 481 E CA 1.436 57.931 56.400 0.159 0.000 0.811 481 E CB -0.342 29.425 29.700 0.113 0.000 0.746 481 E HN 0.399 nan 8.360 nan 0.000 0.466 482 S N 0.759 116.475 115.700 0.027 0.000 2.442 482 S HA -0.096 4.374 4.470 -0.001 0.000 0.236 482 S C 1.703 176.325 174.600 0.037 0.000 1.007 482 S CA 0.707 58.910 58.200 0.006 0.000 0.965 482 S CB -0.206 62.966 63.200 -0.046 0.000 0.773 482 S HN 0.193 nan 8.310 nan 0.000 0.504 483 L N 0.910 122.197 121.223 0.107 0.000 2.685 483 L HA 0.400 4.740 4.340 -0.001 0.000 0.233 483 L C 1.730 178.758 176.870 0.264 0.000 1.173 483 L CA 0.214 55.167 54.840 0.188 0.000 0.961 483 L CB -0.341 41.873 42.059 0.259 0.000 1.217 483 L HN 0.565 nan 8.230 nan 0.000 0.478 484 G N -0.300 108.631 108.800 0.218 0.000 2.179 484 G HA2 -0.315 3.645 3.960 -0.001 0.000 0.260 484 G HA3 -0.315 3.645 3.960 -0.001 0.000 0.260 484 G C 0.289 175.301 174.900 0.187 0.000 0.977 484 G CA -0.337 44.852 45.100 0.149 0.000 0.641 484 G HN 0.235 nan 8.290 nan 0.000 0.533 485 F N 1.405 121.444 119.950 0.149 0.000 2.545 485 F HA 0.441 4.968 4.527 -0.000 0.000 0.348 485 F C 1.146 177.079 175.800 0.222 0.000 1.163 485 F CA 1.003 59.127 58.000 0.205 0.000 1.331 485 F CB 0.693 39.871 39.000 0.296 0.000 1.138 485 F HN 0.291 nan 8.300 nan 0.000 0.602 486 K N 2.557 123.166 120.400 0.348 0.000 2.469 486 K HA 0.344 4.664 4.320 -0.001 0.000 0.254 486 K C -1.205 175.404 176.600 0.016 0.000 0.939 486 K CA -1.156 55.257 56.287 0.209 0.000 0.812 486 K CB 1.738 34.286 32.500 0.081 0.000 1.301 486 K HN 0.500 nan 8.250 nan 0.000 0.433 487 K N 2.286 122.507 120.400 -0.298 0.000 2.402 487 K HA -0.036 4.284 4.320 -0.001 0.000 0.279 487 K C 0.300 176.736 176.600 -0.273 0.000 1.082 487 K CA 0.866 56.735 56.287 -0.696 0.000 1.080 487 K CB 0.305 32.364 32.500 -0.736 0.000 0.899 487 K HN 0.855 nan 8.250 nan 0.000 0.469 488 T N 1.020 115.476 114.554 -0.163 0.000 2.955 488 T HA 0.198 4.548 4.350 -0.001 0.000 0.251 488 T C 0.348 175.053 174.700 0.009 0.000 1.002 488 T CA -0.103 61.964 62.100 -0.055 0.000 0.970 488 T CB 0.375 69.227 68.868 -0.028 0.000 1.091 488 T HN 0.457 nan 8.240 nan 0.000 0.495 489 K N 1.005 121.443 120.400 0.063 0.000 2.551 489 K HA 0.399 4.718 4.320 -0.001 0.000 0.269 489 K C -1.615 175.092 176.600 0.179 0.000 0.949 489 K CA -0.784 55.562 56.287 0.098 0.000 0.849 489 K CB 2.843 35.341 32.500 -0.003 0.000 1.411 489 K HN 0.277 nan 8.250 nan 0.000 0.432 490 K N 0.711 121.116 120.400 0.008 0.000 2.185 490 K HA 0.411 4.731 4.320 -0.001 0.000 0.271 490 K C 0.154 176.565 176.600 -0.316 0.000 1.013 490 K CA -0.239 55.782 56.287 -0.442 0.000 0.943 490 K CB 1.266 33.288 32.500 -0.797 0.000 0.998 490 K HN 0.617 nan 8.250 nan 0.000 0.468 491 G N 2.839 111.407 108.800 -0.386 0.000 3.182 491 G HA2 0.266 4.225 3.960 -0.001 0.000 0.167 491 G HA3 0.266 4.225 3.960 -0.001 0.000 0.167 491 G C -0.412 174.313 174.900 -0.292 0.000 1.537 491 G CA -0.781 44.164 45.100 -0.259 0.000 1.046 491 G HN 0.640 nan 8.290 nan 0.000 0.580 492 R N -0.181 120.128 120.500 -0.319 0.000 2.697 492 R HA 0.372 4.712 4.340 -0.001 0.000 0.262 492 R C -0.142 176.043 176.300 -0.192 0.000 1.255 492 R CA -0.504 55.421 56.100 -0.291 0.000 1.136 492 R CB 0.126 30.098 30.300 -0.548 0.000 1.169 492 R HN 0.456 nan 8.270 nan 0.000 0.594 493 E N 1.063 121.263 120.200 -0.000 0.000 2.465 493 E HA -0.114 4.236 4.350 -0.001 0.000 0.260 493 E C -0.640 176.001 176.600 0.067 0.000 0.980 493 E CA 0.710 57.126 56.400 0.028 0.000 0.927 493 E CB -0.224 29.530 29.700 0.091 0.000 0.934 493 E HN 0.592 nan 8.360 nan 0.000 0.459 494 N N 1.674 120.361 118.700 -0.021 0.000 2.713 494 N HA -0.293 4.447 4.740 -0.001 0.000 0.251 494 N C -0.679 174.865 175.510 0.057 0.000 1.117 494 N CA 0.853 53.941 53.050 0.063 0.000 0.770 494 N CB -0.615 37.962 38.487 0.150 0.000 1.137 494 N HN 0.655 nan 8.380 nan 0.000 0.566 495 E N -0.249 119.858 120.200 -0.156 0.000 2.212 495 E HA 0.494 4.843 4.350 -0.001 0.000 0.268 495 E C -1.266 175.108 176.600 -0.377 0.000 0.902 495 E CA -0.751 55.584 56.400 -0.107 0.000 0.779 495 E CB 1.113 30.744 29.700 -0.115 0.000 1.172 495 E HN 0.168 nan 8.360 nan 0.000 0.409 496 W N 3.262 124.616 121.300 0.090 0.000 2.936 496 W HA 0.491 5.151 4.660 -0.001 0.000 0.338 496 W C -0.685 175.881 176.519 0.077 0.000 1.121 496 W CA -0.586 56.785 57.345 0.044 0.000 1.209 496 W CB 1.182 30.651 29.460 0.016 0.000 1.420 496 W HN 0.353 nan 8.180 nan 0.000 0.516 497 I N 2.814 123.512 120.570 0.213 0.000 2.331 497 I HA 0.257 4.426 4.170 -0.001 0.000 0.292 497 I C -0.892 175.276 176.117 0.085 0.000 0.998 497 I CA -0.861 60.539 61.300 0.166 0.000 1.267 497 I CB 0.531 38.555 38.000 0.040 0.000 1.386 497 I HN 0.286 nan 8.210 nan 0.000 0.476 498 Y N 5.031 125.409 120.300 0.129 0.000 2.341 498 Y HA 0.444 4.994 4.550 -0.001 0.000 0.337 498 Y C 0.149 176.242 175.900 0.322 0.000 1.014 498 Y CA -0.610 57.597 58.100 0.178 0.000 1.111 498 Y CB 1.339 39.860 38.460 0.102 0.000 1.194 498 Y HN 0.491 nan 8.280 nan 0.000 0.462 499 E N 2.030 122.446 120.200 0.359 0.000 2.288 499 E HA 0.635 4.984 4.350 -0.001 0.000 0.268 499 E C -1.516 175.033 176.600 -0.086 0.000 0.885 499 E CA -1.112 55.408 56.400 0.199 0.000 0.767 499 E CB 3.354 33.104 29.700 0.083 0.000 1.220 499 E HN 0.309 nan 8.360 nan 0.000 0.427 500 V N 1.979 121.641 119.914 -0.421 0.000 2.823 500 V HA 0.321 4.440 4.120 -0.001 0.000 0.312 500 V C -1.258 174.673 176.094 -0.271 0.000 1.072 500 V CA -0.830 61.133 62.300 -0.561 0.000 0.937 500 V CB 2.227 33.273 31.823 -1.296 0.000 1.013 500 V HN 0.605 nan 8.190 nan 0.000 0.430 501 N N 5.019 123.610 118.700 -0.181 0.000 2.444 501 N HA 0.454 5.194 4.740 -0.001 0.000 0.271 501 N C -0.382 175.071 175.510 -0.096 0.000 1.069 501 N CA -0.115 52.875 53.050 -0.100 0.000 0.965 501 N CB 1.536 39.985 38.487 -0.063 0.000 1.092 501 N HN 0.527 nan 8.380 nan 0.000 0.476 502 L N 0.000 121.190 121.223 -0.055 0.000 2.949 502 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 502 L CA 0.000 54.823 54.840 -0.029 0.000 0.813 502 L CB 0.000 42.066 42.059 0.011 0.000 0.961 502 L HN 0.000 nan 8.230 nan 0.000 0.502