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 3a5i_1_B DATA FIRST_RESID 348 DATA SEQUENCE SVVEATWNDV QLEDSLGMEV GYRLIPMVDF QQDGELLGRI RSIRKKFAQD DATA SEQUENCE MGFLPPVVHI RDNMDLQPAR YRILMKGVEI GSGDAYPGRW LAINPGTAAG DATA SEQUENCE TLPGEKTVDP AFGLDAIWIE SALKEQAQIQ GFTVVEASTV VATHLNHLIG DATA SEQUENCE QFSAELFGRQ EAQQLLDRVS QEMPKLTEDL VPGVVTLTTL HKVLQNLLAE DATA SEQUENCE KVPIRDMRTI LETLAEHAPL QSDPHELTAV VRVALGRAIT QQWFPGNEEV DATA SEQUENCE QVIGLDTALE RLLLQALQGG GGLEPGLADR LLAQTQEALS RQEMLGAPPV DATA SEQUENCE LLVNHALRPL LSRFLRRSLP QLVVLSNLEL SDNRHIRMTA TI 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 348 S HA 0.000 nan 4.470 nan 0.000 0.327 348 S C 0.000 174.589 174.600 -0.019 0.000 1.055 348 S CA 0.000 58.188 58.200 -0.021 0.000 1.107 348 S CB 0.000 63.184 63.200 -0.026 0.000 0.593 349 V N 1.025 120.929 119.914 -0.017 0.000 2.302 349 V HA 0.075 4.199 4.120 0.007 0.000 0.243 349 V C 1.239 177.323 176.094 -0.016 0.000 1.036 349 V CA 1.208 63.500 62.300 -0.015 0.000 1.020 349 V CB -0.084 31.732 31.823 -0.012 0.000 0.657 349 V HN 0.662 nan 8.190 nan 0.000 0.453 350 V N 0.131 120.034 119.914 -0.018 0.000 2.997 350 V HA 0.406 4.530 4.120 0.007 0.000 0.311 350 V C 0.012 176.090 176.094 -0.025 0.000 1.066 350 V CA -0.575 61.714 62.300 -0.019 0.000 1.039 350 V CB 1.883 33.695 31.823 -0.018 0.000 1.081 350 V HN 0.562 nan 8.190 nan 0.000 0.467 351 E N 2.733 122.918 120.200 -0.025 0.000 2.349 351 E HA 0.577 4.931 4.350 0.007 0.000 0.265 351 E C -0.130 176.442 176.600 -0.046 0.000 1.064 351 E CA 0.155 56.534 56.400 -0.034 0.000 0.886 351 E CB 1.371 31.054 29.700 -0.028 0.000 1.036 351 E HN 0.981 nan 8.360 nan 0.000 0.413 352 A N 3.033 125.813 122.820 -0.067 0.000 2.477 352 A HA 0.488 4.811 4.320 0.007 0.000 0.246 352 A C 0.111 177.624 177.584 -0.118 0.000 1.078 352 A CA 0.438 52.416 52.037 -0.098 0.000 0.770 352 A CB -0.195 18.730 19.000 -0.126 0.000 1.011 352 A HN 0.724 nan 8.150 nan 0.000 0.494 353 T N -2.024 112.454 114.554 -0.126 0.000 2.838 353 T HA 0.424 4.778 4.350 0.007 0.000 0.292 353 T C 0.264 174.865 174.700 -0.165 0.000 1.113 353 T CA -0.519 61.514 62.100 -0.112 0.000 1.008 353 T CB 0.446 69.311 68.868 -0.004 0.000 1.259 353 T HN 0.568 nan 8.240 nan 0.000 0.520 354 W N 0.717 122.008 121.300 -0.016 0.000 2.468 354 W HA 0.076 4.740 4.660 0.006 0.000 0.262 354 W C 1.922 178.428 176.519 -0.021 0.000 1.241 354 W CA 0.292 57.626 57.345 -0.018 0.000 1.232 354 W CB -0.321 29.129 29.460 -0.017 0.000 1.124 354 W HN 0.615 nan 8.180 nan 0.000 0.597 355 N N 0.283 119.066 118.700 0.137 0.000 2.609 355 N HA -0.100 4.644 4.740 0.007 0.000 0.190 355 N C 0.018 175.544 175.510 0.026 0.000 1.157 355 N CA 1.139 54.235 53.050 0.076 0.000 0.918 355 N CB -0.233 38.281 38.487 0.045 0.000 0.978 355 N HN 0.297 nan 8.380 nan 0.000 0.448 356 D N -0.649 119.746 120.400 -0.009 0.000 2.349 356 D HA 0.068 4.712 4.640 0.007 0.000 0.214 356 D C -0.167 176.112 176.300 -0.035 0.000 1.063 356 D CA 0.133 54.108 54.000 -0.042 0.000 0.847 356 D CB 0.735 41.483 40.800 -0.086 0.000 0.933 356 D HN -0.107 nan 8.370 nan 0.000 0.513 357 V N 2.147 122.070 119.914 0.014 0.000 2.368 357 V HA 0.138 4.262 4.120 0.007 0.000 0.266 357 V C -0.019 176.098 176.094 0.037 0.000 1.045 357 V CA -0.479 61.849 62.300 0.047 0.000 0.899 357 V CB 1.286 33.219 31.823 0.184 0.000 1.006 357 V HN 0.059 nan 8.190 nan 0.000 0.470 358 Q N 4.683 124.486 119.800 0.006 0.000 2.456 358 Q HA 0.350 4.694 4.340 0.007 0.000 0.234 358 Q C -0.592 175.394 176.000 -0.022 0.000 1.061 358 Q CA -0.722 55.070 55.803 -0.017 0.000 0.896 358 Q CB 1.466 30.186 28.738 -0.029 0.000 1.233 358 Q HN 0.504 nan 8.270 nan 0.000 0.506 359 L N 2.043 123.250 121.223 -0.027 0.000 2.514 359 L HA -0.046 4.298 4.340 0.007 0.000 0.280 359 L C 0.985 177.819 176.870 -0.061 0.000 1.223 359 L CA 0.628 55.448 54.840 -0.033 0.000 0.864 359 L CB 0.026 42.064 42.059 -0.036 0.000 1.118 359 L HN 0.434 nan 8.230 nan 0.000 0.494 360 E N 1.511 121.685 120.200 -0.044 0.000 2.442 360 E HA 0.038 4.392 4.350 0.007 0.000 0.260 360 E C -0.991 175.568 176.600 -0.067 0.000 1.148 360 E CA 0.284 56.656 56.400 -0.047 0.000 0.976 360 E CB 0.390 30.074 29.700 -0.028 0.000 0.967 360 E HN 0.380 nan 8.360 nan 0.000 0.454 361 D N 0.697 121.064 120.400 -0.055 0.000 2.362 361 D HA 0.202 4.846 4.640 0.007 0.000 0.247 361 D C 0.350 176.658 176.300 0.013 0.000 1.050 361 D CA -0.376 53.604 54.000 -0.033 0.000 0.839 361 D CB 1.859 42.640 40.800 -0.031 0.000 1.283 361 D HN 0.288 nan 8.370 nan 0.000 0.477 362 S N 0.804 116.531 115.700 0.045 0.000 2.356 362 S HA -0.101 4.373 4.470 0.007 0.000 0.223 362 S C 0.697 175.307 174.600 0.017 0.000 1.032 362 S CA 0.703 58.923 58.200 0.033 0.000 1.005 362 S CB 0.068 63.298 63.200 0.051 0.000 0.867 362 S HN 0.350 nan 8.310 nan 0.000 0.449 363 L N 0.424 121.671 121.223 0.041 0.000 2.439 363 L HA 0.705 5.049 4.340 0.007 0.000 0.270 363 L C -0.250 176.636 176.870 0.027 0.000 0.972 363 L CA 0.009 54.847 54.840 -0.003 0.000 0.836 363 L CB 1.231 43.272 42.059 -0.030 0.000 1.255 363 L HN 0.106 nan 8.230 nan 0.000 0.404 364 G N 3.918 112.718 108.800 -0.001 0.000 2.658 364 G HA2 0.736 4.700 3.960 0.007 0.000 0.292 364 G HA3 0.736 4.700 3.960 0.007 0.000 0.292 364 G C -1.786 173.112 174.900 -0.003 0.000 1.320 364 G CA -0.631 44.485 45.100 0.026 0.000 0.933 364 G HN 0.582 nan 8.290 nan 0.000 0.476 365 M N 0.446 120.056 119.600 0.016 0.000 2.378 365 M HA 0.479 4.963 4.480 0.007 0.000 0.289 365 M C -1.653 174.670 176.300 0.037 0.000 1.136 365 M CA -0.487 54.822 55.300 0.015 0.000 0.917 365 M CB 2.599 35.188 32.600 -0.017 0.000 1.669 365 M HN 0.542 nan 8.290 nan 0.000 0.461 366 E N 2.862 123.093 120.200 0.052 0.000 2.199 366 E HA 0.644 4.998 4.350 0.007 0.000 0.269 366 E C -1.262 175.380 176.600 0.070 0.000 0.899 366 E CA -0.869 55.562 56.400 0.053 0.000 0.772 366 E CB 2.710 32.434 29.700 0.040 0.000 1.155 366 E HN 0.522 nan 8.360 nan 0.000 0.408 367 V N -0.528 119.421 119.914 0.058 0.000 2.864 367 V HA 0.845 4.969 4.120 0.007 0.000 0.314 367 V C 0.484 176.595 176.094 0.028 0.000 1.073 367 V CA -0.900 61.431 62.300 0.053 0.000 0.956 367 V CB 1.563 33.410 31.823 0.039 0.000 1.023 367 V HN 0.692 nan 8.190 nan 0.000 0.435 368 G N 0.960 109.751 108.800 -0.015 0.000 2.651 368 G HA2 0.280 4.244 3.960 0.007 0.000 0.260 368 G HA3 0.280 4.244 3.960 0.007 0.000 0.260 368 G C 0.203 175.076 174.900 -0.045 0.000 1.216 368 G CA 0.249 45.316 45.100 -0.055 0.000 0.913 368 G HN 1.316 nan 8.290 nan 0.000 0.535 369 Y N -1.054 119.247 120.300 0.002 0.000 2.352 369 Y HA 0.011 4.565 4.550 0.006 0.000 0.292 369 Y C 2.518 178.415 175.900 -0.005 0.000 1.136 369 Y CA 1.106 59.207 58.100 0.002 0.000 1.227 369 Y CB -0.206 38.255 38.460 0.003 0.000 0.991 369 Y HN 0.362 nan 8.280 nan 0.000 0.545 370 R N 0.479 120.668 120.500 -0.519 0.000 2.280 370 R HA 0.087 4.431 4.340 0.007 0.000 0.207 370 R C 1.444 177.670 176.300 -0.123 0.000 1.043 370 R CA 1.012 56.943 56.100 -0.280 0.000 1.006 370 R CB -0.155 29.914 30.300 -0.385 0.000 0.885 370 R HN 0.452 nan 8.270 nan 0.000 0.467 371 L N -0.134 121.026 121.223 -0.105 0.000 2.616 371 L HA 0.118 4.462 4.340 0.007 0.000 0.229 371 L C 1.754 178.601 176.870 -0.038 0.000 1.110 371 L CA -0.014 54.788 54.840 -0.064 0.000 0.884 371 L CB 0.066 42.096 42.059 -0.048 0.000 1.115 371 L HN 0.117 nan 8.230 nan 0.000 0.481 372 I N 0.792 121.355 120.570 -0.012 0.000 2.264 372 I HA -0.215 3.959 4.170 0.007 0.000 0.248 372 I C -0.378 175.697 176.117 -0.069 0.000 1.111 372 I CA 1.422 62.715 61.300 -0.013 0.000 1.382 372 I CB -1.433 36.584 38.000 0.030 0.000 1.060 372 I HN 0.234 nan 8.210 nan 0.000 0.418 373 P HA -0.188 nan 4.420 nan 0.000 0.215 373 P C 1.924 179.164 177.300 -0.099 0.000 1.157 373 P CA 1.597 64.646 63.100 -0.085 0.000 0.863 373 P CB -0.146 31.525 31.700 -0.048 0.000 0.787 374 M N -1.456 118.098 119.600 -0.078 0.000 2.460 374 M HA -0.012 4.472 4.480 0.007 0.000 0.263 374 M C 1.135 177.385 176.300 -0.083 0.000 1.071 374 M CA 1.653 56.906 55.300 -0.078 0.000 1.096 374 M CB -0.786 31.770 32.600 -0.073 0.000 1.408 374 M HN -0.151 nan 8.290 nan 0.000 0.463 375 V N -2.786 117.077 119.914 -0.084 0.000 3.319 375 V HA 0.259 4.383 4.120 0.007 0.000 0.317 375 V C -0.263 175.768 176.094 -0.104 0.000 1.411 375 V CA -0.490 61.770 62.300 -0.066 0.000 1.112 375 V CB -0.876 30.930 31.823 -0.029 0.000 1.031 375 V HN 0.277 nan 8.190 nan 0.000 0.448 376 D N 1.480 121.746 120.400 -0.224 0.000 2.346 376 D HA 0.199 4.843 4.640 0.007 0.000 0.260 376 D C 1.156 177.154 176.300 -0.504 0.000 1.252 376 D CA -0.253 53.421 54.000 -0.543 0.000 0.895 376 D CB 0.415 40.885 40.800 -0.550 0.000 1.097 376 D HN 0.382 nan 8.370 nan 0.000 0.489 377 F N 2.475 122.423 119.950 -0.003 0.000 2.041 377 F HA -0.340 4.191 4.527 0.006 0.000 0.296 377 F C 2.125 177.923 175.800 -0.003 0.000 1.147 377 F CA 1.273 59.270 58.000 -0.005 0.000 1.214 377 F CB -1.230 37.770 39.000 -0.000 0.000 0.947 377 F HN 0.365 nan 8.300 nan 0.000 0.511 378 Q N 0.165 120.074 119.800 0.182 0.000 1.956 378 Q HA -0.213 4.131 4.340 0.007 0.000 0.208 378 Q C 1.627 177.617 176.000 -0.018 0.000 0.998 378 Q CA 1.664 57.546 55.803 0.131 0.000 0.855 378 Q CB -0.503 28.350 28.738 0.191 0.000 0.928 378 Q HN 0.527 nan 8.270 nan 0.000 0.418 379 Q N 0.897 120.625 119.800 -0.120 0.000 2.700 379 Q HA -0.146 4.198 4.340 0.007 0.000 0.232 379 Q C 0.636 176.589 176.000 -0.078 0.000 1.110 379 Q CA 0.472 56.218 55.803 -0.095 0.000 1.026 379 Q CB 0.334 28.995 28.738 -0.129 0.000 1.311 379 Q HN 0.334 nan 8.270 nan 0.000 0.583 380 D N 0.825 121.192 120.400 -0.056 0.000 2.191 380 D HA -0.207 4.437 4.640 0.007 0.000 0.190 380 D C 0.509 176.778 176.300 -0.050 0.000 1.007 380 D CA 1.840 55.815 54.000 -0.042 0.000 0.865 380 D CB -0.357 40.421 40.800 -0.036 0.000 0.929 380 D HN 0.866 nan 8.370 nan 0.000 0.447 381 G N 1.828 110.582 108.800 -0.077 0.000 2.370 381 G HA2 -0.340 3.624 3.960 0.007 0.000 0.295 381 G HA3 -0.340 3.624 3.960 0.007 0.000 0.295 381 G C 0.537 175.403 174.900 -0.057 0.000 1.045 381 G CA 0.847 45.902 45.100 -0.076 0.000 1.199 381 G HN 0.426 nan 8.290 nan 0.000 0.513 382 E N -0.583 119.580 120.200 -0.061 0.000 2.086 382 E HA -0.201 4.153 4.350 0.007 0.000 0.200 382 E C 2.436 179.000 176.600 -0.060 0.000 1.012 382 E CA 1.404 57.770 56.400 -0.057 0.000 0.812 382 E CB -0.060 29.601 29.700 -0.065 0.000 0.743 382 E HN 0.657 nan 8.360 nan 0.000 0.453 383 L N 0.556 121.739 121.223 -0.068 0.000 2.141 383 L HA -0.155 4.189 4.340 0.007 0.000 0.209 383 L C 2.358 179.190 176.870 -0.062 0.000 1.094 383 L CA 0.640 55.436 54.840 -0.073 0.000 0.763 383 L CB -0.120 41.886 42.059 -0.087 0.000 0.908 383 L HN 0.299 nan 8.230 nan 0.000 0.437 384 L N -0.727 120.465 121.223 -0.050 0.000 2.012 384 L HA -0.183 4.161 4.340 0.007 0.000 0.210 384 L C 2.645 179.494 176.870 -0.035 0.000 1.073 384 L CA 1.527 56.344 54.840 -0.038 0.000 0.748 384 L CB -1.442 40.604 42.059 -0.021 0.000 0.891 384 L HN 0.331 nan 8.230 nan 0.000 0.431 385 G N -0.143 108.638 108.800 -0.031 0.000 2.469 385 G HA2 -0.272 3.691 3.960 0.007 0.000 0.220 385 G HA3 -0.272 3.691 3.960 0.007 0.000 0.220 385 G C 1.766 176.649 174.900 -0.028 0.000 1.136 385 G CA 0.752 45.837 45.100 -0.025 0.000 0.759 385 G HN 0.316 nan 8.290 nan 0.000 0.562 386 R N -0.256 120.222 120.500 -0.037 0.000 2.092 386 R HA 0.117 4.461 4.340 0.007 0.000 0.231 386 R C 2.593 178.869 176.300 -0.040 0.000 1.119 386 R CA 0.951 57.029 56.100 -0.037 0.000 0.970 386 R CB -0.326 29.947 30.300 -0.046 0.000 0.864 386 R HN 0.394 nan 8.270 nan 0.000 0.440 387 I N 0.187 120.725 120.570 -0.053 0.000 2.315 387 I HA -0.239 3.935 4.170 0.007 0.000 0.248 387 I C 2.537 178.624 176.117 -0.050 0.000 1.117 387 I CA 0.968 62.231 61.300 -0.062 0.000 1.404 387 I CB -0.182 37.773 38.000 -0.075 0.000 1.071 387 I HN 0.056 nan 8.210 nan 0.000 0.419 388 R N 1.046 121.523 120.500 -0.039 0.000 2.091 388 R HA -0.155 4.189 4.340 0.007 0.000 0.238 388 R C 2.337 178.626 176.300 -0.019 0.000 1.136 388 R CA 2.046 58.130 56.100 -0.028 0.000 0.959 388 R CB -0.265 30.023 30.300 -0.021 0.000 0.856 388 R HN 0.227 nan 8.270 nan 0.000 0.437 389 S N 0.005 115.696 115.700 -0.016 0.000 2.406 389 S HA 0.001 4.475 4.470 0.007 0.000 0.228 389 S C 1.731 176.332 174.600 0.002 0.000 1.020 389 S CA 0.732 58.929 58.200 -0.006 0.000 0.965 389 S CB -0.078 63.120 63.200 -0.004 0.000 0.798 389 S HN 0.199 nan 8.310 nan 0.000 0.488 390 I N 1.890 122.455 120.570 -0.008 0.000 2.252 390 I HA -0.069 4.105 4.170 0.007 0.000 0.245 390 I C 2.453 178.580 176.117 0.016 0.000 1.102 390 I CA 1.303 62.604 61.300 0.002 0.000 1.385 390 I CB -0.941 37.038 38.000 -0.036 0.000 1.064 390 I HN 0.238 nan 8.210 nan 0.000 0.414 391 R N 0.630 121.119 120.500 -0.018 0.000 2.066 391 R HA -0.121 4.223 4.340 0.007 0.000 0.232 391 R C 2.363 178.684 176.300 0.035 0.000 1.131 391 R CA 1.127 57.220 56.100 -0.012 0.000 0.955 391 R CB -0.124 30.151 30.300 -0.041 0.000 0.851 391 R HN 0.277 nan 8.270 nan 0.000 0.432 392 K N 0.568 120.980 120.400 0.019 0.000 2.009 392 K HA -0.227 4.097 4.320 0.007 0.000 0.210 392 K C 2.086 178.698 176.600 0.020 0.000 1.049 392 K CA 1.537 57.834 56.287 0.017 0.000 0.929 392 K CB -0.155 32.350 32.500 0.007 0.000 0.714 392 K HN -0.100 nan 8.250 nan 0.000 0.440 393 K N 0.636 121.052 120.400 0.027 0.000 2.103 393 K HA -0.150 4.174 4.320 0.007 0.000 0.207 393 K C 1.846 178.451 176.600 0.008 0.000 1.048 393 K CA 1.208 57.504 56.287 0.015 0.000 0.930 393 K CB -0.417 32.100 32.500 0.028 0.000 0.716 393 K HN 0.022 nan 8.250 nan 0.000 0.444 394 F N 0.377 120.257 119.950 -0.118 0.000 2.146 394 F HA -0.027 4.504 4.527 0.007 0.000 0.298 394 F C 1.999 177.677 175.800 -0.204 0.000 1.096 394 F CA 1.352 59.242 58.000 -0.184 0.000 1.275 394 F CB -0.594 38.257 39.000 -0.250 0.000 1.008 394 F HN 0.110 nan 8.300 nan 0.000 0.480 395 A N -0.422 122.395 122.820 -0.005 0.000 1.940 395 A HA -0.244 4.080 4.320 0.007 0.000 0.219 395 A C 2.093 179.632 177.584 -0.076 0.000 1.176 395 A CA 1.933 53.948 52.037 -0.037 0.000 0.631 395 A CB -0.751 18.262 19.000 0.020 0.000 0.814 395 A HN 0.548 nan 8.150 nan 0.000 0.446 396 Q N -0.427 119.326 119.800 -0.077 0.000 1.994 396 Q HA -0.138 4.206 4.340 0.007 0.000 0.198 396 Q C 1.438 177.361 176.000 -0.129 0.000 0.976 396 Q CA 1.532 57.287 55.803 -0.080 0.000 0.828 396 Q CB -0.154 28.550 28.738 -0.056 0.000 0.894 396 Q HN 0.650 nan 8.270 nan 0.000 0.432 397 D N -0.489 119.799 120.400 -0.185 0.000 2.234 397 D HA -0.070 4.574 4.640 0.007 0.000 0.205 397 D C 1.573 177.691 176.300 -0.304 0.000 0.962 397 D CA 0.906 54.772 54.000 -0.223 0.000 0.855 397 D CB 0.122 40.786 40.800 -0.226 0.000 0.951 397 D HN 0.214 nan 8.370 nan 0.000 0.500 398 M N -1.060 118.275 119.600 -0.442 0.000 2.567 398 M HA 0.220 4.704 4.480 0.007 0.000 0.261 398 M C 1.308 177.478 176.300 -0.217 0.000 1.180 398 M CA 0.639 55.651 55.300 -0.480 0.000 1.143 398 M CB 0.268 32.228 32.600 -1.066 0.000 1.319 398 M HN 0.191 nan 8.290 nan 0.000 0.490 399 G N 1.898 110.616 108.800 -0.136 0.000 2.144 399 G HA2 -0.226 3.738 3.960 0.007 0.000 0.218 399 G HA3 -0.226 3.738 3.960 0.007 0.000 0.218 399 G C -0.130 174.891 174.900 0.201 0.000 0.988 399 G CA 0.207 45.314 45.100 0.011 0.000 0.659 399 G HN 0.511 nan 8.290 nan 0.000 0.522 400 F N -1.470 118.500 119.950 0.034 0.000 2.672 400 F HA 0.705 5.235 4.527 0.006 0.000 0.311 400 F C -1.290 174.654 175.800 0.239 0.000 1.113 400 F CA -2.032 56.069 58.000 0.169 0.000 0.996 400 F CB 0.731 39.898 39.000 0.279 0.000 1.286 400 F HN 0.231 nan 8.300 nan 0.000 0.441 401 L N 5.997 127.442 121.223 0.369 0.000 2.315 401 L HA 0.592 4.936 4.340 0.007 0.000 0.283 401 L C -2.369 174.662 176.870 0.269 0.000 1.089 401 L CA -1.732 53.226 54.840 0.196 0.000 0.833 401 L CB 0.165 42.325 42.059 0.168 0.000 1.170 401 L HN 0.477 nan 8.230 nan 0.000 0.442 402 P HA 0.155 nan 4.420 nan 0.000 0.269 402 P C -2.581 174.772 177.300 0.089 0.000 1.215 402 P CA -0.876 62.235 63.100 0.019 0.000 0.780 402 P CB -0.279 31.231 31.700 -0.317 0.000 0.898 403 P HA -0.007 nan 4.420 nan 0.000 0.272 403 P C -0.251 177.041 177.300 -0.013 0.000 1.230 403 P CA -0.014 63.123 63.100 0.063 0.000 0.788 403 P CB 0.469 32.215 31.700 0.076 0.000 0.949 404 V N 2.213 122.101 119.914 -0.044 0.000 2.720 404 V HA -0.095 4.029 4.120 0.007 0.000 0.307 404 V C 0.669 176.646 176.094 -0.195 0.000 1.071 404 V CA 0.477 62.688 62.300 -0.149 0.000 1.199 404 V CB 0.644 32.321 31.823 -0.244 0.000 0.900 404 V HN 0.215 nan 8.190 nan 0.000 0.494 405 V N 6.583 126.380 119.914 -0.195 0.000 2.353 405 V HA 0.216 4.340 4.120 0.007 0.000 0.264 405 V C 0.293 176.277 176.094 -0.184 0.000 1.049 405 V CA -0.609 61.606 62.300 -0.142 0.000 0.896 405 V CB 0.295 32.053 31.823 -0.109 0.000 1.025 405 V HN 0.762 nan 8.190 nan 0.000 0.475 406 H N 5.867 124.924 119.070 -0.021 0.000 2.800 406 H HA 0.404 4.964 4.556 0.006 0.000 0.291 406 H C -0.199 175.125 175.328 -0.006 0.000 1.076 406 H CA 0.054 56.096 56.048 -0.010 0.000 1.452 406 H CB 1.053 30.809 29.762 -0.010 0.000 1.461 406 H HN 0.496 nan 8.280 nan 0.000 0.488 407 I N 5.404 126.029 120.570 0.091 0.000 2.354 407 I HA 0.362 4.536 4.170 0.007 0.000 0.292 407 I C 0.319 176.490 176.117 0.091 0.000 0.989 407 I CA -0.606 60.736 61.300 0.070 0.000 1.188 407 I CB 1.090 39.117 38.000 0.045 0.000 1.342 407 I HN 0.455 nan 8.210 nan 0.000 0.457 408 R N 2.851 123.397 120.500 0.076 0.000 2.740 408 R HA 0.544 4.888 4.340 0.007 0.000 0.273 408 R C -1.740 174.601 176.300 0.068 0.000 0.998 408 R CA -1.002 55.144 56.100 0.077 0.000 0.900 408 R CB 1.535 31.870 30.300 0.059 0.000 1.223 408 R HN 0.489 nan 8.270 nan 0.000 0.466 409 D N 0.562 121.007 120.400 0.076 0.000 2.344 409 D HA 0.112 4.756 4.640 0.007 0.000 0.244 409 D C -0.628 175.706 176.300 0.058 0.000 1.134 409 D CA -0.471 53.572 54.000 0.072 0.000 0.930 409 D CB 0.682 41.535 40.800 0.088 0.000 1.175 409 D HN 0.669 nan 8.370 nan 0.000 0.437 410 N N 1.085 119.819 118.700 0.058 0.000 2.701 410 N HA 0.010 4.754 4.740 0.007 0.000 0.258 410 N C 0.454 175.997 175.510 0.056 0.000 1.262 410 N CA -0.454 52.624 53.050 0.047 0.000 0.780 410 N CB 0.459 38.966 38.487 0.035 0.000 1.380 410 N HN 0.161 nan 8.380 nan 0.000 0.548 411 M N 0.465 120.105 119.600 0.067 0.000 2.530 411 M HA -0.104 4.380 4.480 0.007 0.000 0.261 411 M C 0.989 177.329 176.300 0.066 0.000 1.067 411 M CA 1.024 56.377 55.300 0.088 0.000 1.071 411 M CB -0.884 31.760 32.600 0.074 0.000 1.405 411 M HN 0.497 nan 8.290 nan 0.000 0.478 412 D N 0.684 121.109 120.400 0.042 0.000 2.350 412 D HA 0.071 4.715 4.640 0.007 0.000 0.216 412 D C 0.423 176.737 176.300 0.023 0.000 0.968 412 D CA 0.467 54.484 54.000 0.029 0.000 0.894 412 D CB 0.238 41.049 40.800 0.019 0.000 0.909 412 D HN 0.269 nan 8.370 nan 0.000 0.520 413 L N 0.885 122.122 121.223 0.024 0.000 2.344 413 L HA 0.250 4.594 4.340 0.007 0.000 0.272 413 L C 0.707 177.574 176.870 -0.004 0.000 1.035 413 L CA -1.132 53.709 54.840 0.002 0.000 0.807 413 L CB 1.248 43.302 42.059 -0.008 0.000 1.237 413 L HN -0.145 nan 8.230 nan 0.000 0.442 414 Q N 1.482 121.264 119.800 -0.030 0.000 2.394 414 Q HA -0.062 4.282 4.340 0.007 0.000 0.303 414 Q C -1.628 174.310 176.000 -0.103 0.000 1.117 414 Q CA -0.794 54.981 55.803 -0.047 0.000 0.966 414 Q CB 0.209 28.909 28.738 -0.064 0.000 1.275 414 Q HN 0.355 nan 8.270 nan 0.000 0.429 415 P HA -0.165 nan 4.420 nan 0.000 0.215 415 P C 0.107 177.165 177.300 -0.403 0.000 1.157 415 P CA 2.136 64.962 63.100 -0.456 0.000 0.874 415 P CB 0.205 31.601 31.700 -0.505 0.000 0.790 416 A N -1.387 121.266 122.820 -0.277 0.000 2.827 416 A HA 0.290 4.614 4.320 0.007 0.000 0.300 416 A C 0.529 177.912 177.584 -0.335 0.000 1.237 416 A CA -0.320 51.534 52.037 -0.305 0.000 0.964 416 A CB -0.743 18.056 19.000 -0.335 0.000 1.143 416 A HN 0.025 nan 8.150 nan 0.000 0.554 417 R N 0.137 120.499 120.500 -0.230 0.000 2.664 417 R HA 0.656 5.000 4.340 0.007 0.000 0.286 417 R C -1.214 175.017 176.300 -0.115 0.000 0.967 417 R CA -0.551 55.402 56.100 -0.246 0.000 0.933 417 R CB 0.973 31.147 30.300 -0.211 0.000 1.146 417 R HN 0.415 nan 8.270 nan 0.000 0.468 418 Y N -0.393 119.863 120.300 -0.074 0.000 2.545 418 Y HA 0.637 5.193 4.550 0.009 0.000 0.348 418 Y C -1.166 174.727 175.900 -0.011 0.000 1.002 418 Y CA -1.348 56.728 58.100 -0.039 0.000 1.039 418 Y CB 1.564 40.006 38.460 -0.031 0.000 1.271 418 Y HN 0.379 nan 8.280 nan 0.000 0.467 419 R N 3.040 123.664 120.500 0.208 0.000 2.513 419 R HA 0.601 4.945 4.340 0.007 0.000 0.301 419 R C -1.527 174.847 176.300 0.124 0.000 0.968 419 R CA -0.815 55.361 56.100 0.126 0.000 0.872 419 R CB 2.351 32.676 30.300 0.042 0.000 1.177 419 R HN 0.809 nan 8.270 nan 0.000 0.444 420 I N 5.653 126.275 120.570 0.087 0.000 2.339 420 I HA 0.305 4.479 4.170 0.007 0.000 0.290 420 I C -0.587 175.490 176.117 -0.067 0.000 0.994 420 I CA -0.912 60.378 61.300 -0.016 0.000 1.191 420 I CB 1.198 39.140 38.000 -0.096 0.000 1.343 420 I HN 0.352 nan 8.210 nan 0.000 0.458 421 L N 4.800 125.978 121.223 -0.074 0.000 2.371 421 L HA 0.747 5.091 4.340 0.007 0.000 0.262 421 L C -0.752 176.047 176.870 -0.119 0.000 1.006 421 L CA -0.845 53.935 54.840 -0.099 0.000 0.818 421 L CB 1.837 43.863 42.059 -0.055 0.000 1.354 421 L HN 0.610 nan 8.230 nan 0.000 0.415 422 M N 2.267 121.774 119.600 -0.156 0.000 2.253 422 M HA 0.433 4.917 4.480 0.007 0.000 0.314 422 M C -0.208 176.042 176.300 -0.082 0.000 1.019 422 M CA -0.379 54.836 55.300 -0.141 0.000 0.932 422 M CB 1.311 33.760 32.600 -0.251 0.000 1.606 422 M HN 0.789 nan 8.290 nan 0.000 0.430 423 K N 3.485 123.858 120.400 -0.044 0.000 2.975 423 K HA -0.253 4.071 4.320 0.007 0.000 0.257 423 K C 0.552 177.136 176.600 -0.027 0.000 1.005 423 K CA 0.992 57.264 56.287 -0.025 0.000 0.738 423 K CB -1.671 30.820 32.500 -0.014 0.000 1.236 423 K HN 1.256 nan 8.250 nan 0.000 0.483 424 G N -1.876 106.905 108.800 -0.031 0.000 2.345 424 G HA2 -0.286 3.678 3.960 0.007 0.000 0.218 424 G HA3 -0.286 3.678 3.960 0.007 0.000 0.218 424 G C 0.042 174.925 174.900 -0.030 0.000 1.058 424 G CA -0.098 44.986 45.100 -0.026 0.000 0.632 424 G HN 0.268 nan 8.290 nan 0.000 0.508 425 V N 2.180 122.071 119.914 -0.039 0.000 2.465 425 V HA 0.509 4.633 4.120 0.007 0.000 0.279 425 V C 0.759 176.814 176.094 -0.064 0.000 1.045 425 V CA -0.306 61.970 62.300 -0.040 0.000 0.938 425 V CB 1.626 33.432 31.823 -0.029 0.000 0.986 425 V HN 0.521 nan 8.190 nan 0.000 0.467 426 E N 3.745 123.918 120.200 -0.045 0.000 2.529 426 E HA 0.007 4.361 4.350 0.007 0.000 0.259 426 E C 0.706 177.260 176.600 -0.078 0.000 0.966 426 E CA 0.216 56.586 56.400 -0.050 0.000 0.937 426 E CB 0.484 30.173 29.700 -0.019 0.000 0.923 426 E HN 0.756 nan 8.360 nan 0.000 0.468 427 I N 1.054 121.548 120.570 -0.127 0.000 4.327 427 I HA 0.513 4.687 4.170 0.007 0.000 0.331 427 I C 0.510 176.597 176.117 -0.049 0.000 1.348 427 I CA -0.195 60.996 61.300 -0.182 0.000 1.152 427 I CB 0.952 38.615 38.000 -0.563 0.000 1.151 427 I HN 0.450 nan 8.210 nan 0.000 0.410 428 G N 0.775 109.566 108.800 -0.016 0.000 2.466 428 G HA2 0.553 4.517 3.960 0.007 0.000 0.291 428 G HA3 0.553 4.517 3.960 0.007 0.000 0.291 428 G C -1.304 173.671 174.900 0.125 0.000 1.460 428 G CA 0.126 45.275 45.100 0.083 0.000 0.791 428 G HN 0.496 nan 8.290 nan 0.000 0.505 429 S N -1.632 114.223 115.700 0.259 0.000 2.643 429 S HA 0.985 5.459 4.470 0.007 0.000 0.266 429 S C -0.141 174.399 174.600 -0.101 0.000 1.130 429 S CA 0.469 58.719 58.200 0.083 0.000 0.817 429 S CB 1.400 64.575 63.200 -0.042 0.000 1.107 429 S HN 2.721 nan 8.310 nan 0.000 0.471 430 G N 0.038 108.413 108.800 -0.708 0.000 2.321 430 G HA2 0.496 4.460 3.960 0.007 0.000 0.296 430 G HA3 0.496 4.460 3.960 0.007 0.000 0.296 430 G C -2.573 171.791 174.900 -0.894 0.000 1.287 430 G CA -0.593 44.102 45.100 -0.675 0.000 0.846 430 G HN 0.741 nan 8.290 nan 0.000 0.508 431 D N -0.077 120.061 120.400 -0.437 0.000 2.350 431 D HA 0.729 5.373 4.640 0.007 0.000 0.238 431 D C -0.290 175.835 176.300 -0.292 0.000 0.989 431 D CA 0.108 53.826 54.000 -0.471 0.000 0.921 431 D CB 2.108 42.570 40.800 -0.564 0.000 1.297 431 D HN 0.996 nan 8.370 nan 0.000 0.490 432 A N 1.646 124.091 122.820 -0.625 0.000 2.485 432 A HA 0.435 4.759 4.320 0.007 0.000 0.285 432 A C -1.877 175.251 177.584 -0.759 0.000 1.045 432 A CA -0.688 51.062 52.037 -0.480 0.000 0.792 432 A CB 0.294 19.341 19.000 0.080 0.000 1.307 432 A HN 0.467 nan 8.150 nan 0.000 0.406 433 Y N 2.697 122.587 120.300 -0.683 0.000 2.434 433 Y HA 0.405 4.958 4.550 0.005 0.000 0.341 433 Y C -2.194 173.584 175.900 -0.203 0.000 0.965 433 Y CA -2.126 55.712 58.100 -0.436 0.000 1.205 433 Y CB 0.742 38.875 38.460 -0.546 0.000 1.121 433 Y HN 0.473 nan 8.280 nan 0.000 0.507 434 P HA -0.046 nan 4.420 nan 0.000 0.264 434 P C 1.027 178.355 177.300 0.046 0.000 1.179 434 P CA 1.896 64.994 63.100 -0.003 0.000 0.763 434 P CB 0.711 32.400 31.700 -0.018 0.000 0.806 435 G N 2.005 110.834 108.800 0.047 0.000 2.498 435 G HA2 -0.270 3.694 3.960 0.007 0.000 0.229 435 G HA3 -0.270 3.694 3.960 0.007 0.000 0.229 435 G C 0.457 175.504 174.900 0.245 0.000 1.156 435 G CA -0.193 44.980 45.100 0.122 0.000 0.680 435 G HN 0.582 nan 8.290 nan 0.000 0.512 436 R N -0.549 120.100 120.500 0.250 0.000 2.583 436 R HA 0.539 4.883 4.340 0.007 0.000 0.268 436 R C -0.354 176.260 176.300 0.524 0.000 1.101 436 R CA -0.038 56.330 56.100 0.447 0.000 1.180 436 R CB 0.474 30.995 30.300 0.369 0.000 1.128 436 R HN 0.301 nan 8.270 nan 0.000 0.568 437 W N 0.187 121.688 121.300 0.335 0.000 2.929 437 W HA 0.439 5.102 4.660 0.006 0.000 0.345 437 W C -0.933 175.681 176.519 0.157 0.000 1.151 437 W CA -0.621 56.867 57.345 0.239 0.000 1.111 437 W CB 0.521 30.041 29.460 0.100 0.000 1.449 437 W HN 0.204 nan 8.180 nan 0.000 0.572 438 L N 2.327 123.594 121.223 0.073 0.000 2.333 438 L HA 0.790 5.134 4.340 0.007 0.000 0.280 438 L C -0.334 176.476 176.870 -0.100 0.000 1.004 438 L CA -0.715 53.906 54.840 -0.367 0.000 0.820 438 L CB 1.147 42.688 42.059 -0.865 0.000 1.247 438 L HN 0.496 nan 8.230 nan 0.000 0.416 439 A N 5.864 128.640 122.820 -0.074 0.000 2.366 439 A HA 0.536 4.860 4.320 0.007 0.000 0.322 439 A C -0.528 177.171 177.584 0.192 0.000 1.397 439 A CA -0.336 51.740 52.037 0.066 0.000 0.984 439 A CB -0.305 18.626 19.000 -0.114 0.000 1.149 439 A HN 0.653 nan 8.150 nan 0.000 0.540 440 I N 2.511 123.178 120.570 0.161 0.000 2.392 440 I HA 0.297 4.471 4.170 0.007 0.000 0.295 440 I C -0.260 175.875 176.117 0.032 0.000 0.985 440 I CA -0.587 60.753 61.300 0.067 0.000 1.221 440 I CB 1.262 39.250 38.000 -0.020 0.000 1.366 440 I HN 0.607 nan 8.210 nan 0.000 0.467 441 N N 7.878 126.493 118.700 -0.142 0.000 2.417 441 N HA 0.407 5.151 4.740 0.007 0.000 0.274 441 N C -2.223 173.131 175.510 -0.260 0.000 0.987 441 N CA -1.700 51.108 53.050 -0.403 0.000 0.912 441 N CB 2.290 40.389 38.487 -0.648 0.000 1.177 441 N HN 0.355 nan 8.380 nan 0.000 0.490 442 P HA 0.049 nan 4.420 nan 0.000 0.229 442 P C 0.538 177.740 177.300 -0.163 0.000 1.150 442 P CA 0.943 63.933 63.100 -0.183 0.000 0.765 442 P CB 0.042 31.648 31.700 -0.156 0.000 0.783 443 G N -1.684 107.004 108.800 -0.188 0.000 2.176 443 G HA2 -0.318 3.645 3.960 0.007 0.000 0.253 443 G HA3 -0.318 3.645 3.960 0.007 0.000 0.253 443 G C 1.081 175.904 174.900 -0.129 0.000 0.979 443 G CA 0.859 45.873 45.100 -0.144 0.000 0.641 443 G HN 0.450 nan 8.290 nan 0.000 0.530 444 T N -1.647 112.820 114.554 -0.144 0.000 2.815 444 T HA 0.610 4.964 4.350 0.007 0.000 0.244 444 T C 1.589 176.219 174.700 -0.117 0.000 1.040 444 T CA 1.627 63.660 62.100 -0.111 0.000 1.176 444 T CB -0.176 68.633 68.868 -0.097 0.000 0.880 444 T HN 1.640 nan 8.240 nan 0.000 0.414 445 A N 1.696 124.423 122.820 -0.154 0.000 2.340 445 A HA 0.798 5.122 4.320 0.007 0.000 0.268 445 A C 0.431 177.904 177.584 -0.184 0.000 1.100 445 A CA -0.308 51.648 52.037 -0.135 0.000 0.803 445 A CB 0.180 19.113 19.000 -0.112 0.000 1.043 445 A HN 0.988 nan 8.150 nan 0.000 0.488 446 A N 0.691 123.459 122.820 -0.086 0.000 2.468 446 A HA 1.022 5.346 4.320 0.007 0.000 0.277 446 A C 0.509 178.132 177.584 0.065 0.000 1.203 446 A CA -0.139 51.869 52.037 -0.049 0.000 0.932 446 A CB 0.841 19.827 19.000 -0.022 0.000 1.438 446 A HN 2.807 nan 8.150 nan 0.000 0.468 447 G N -2.352 106.506 108.800 0.098 0.000 2.371 447 G HA2 0.469 4.432 3.960 0.007 0.000 0.663 447 G HA3 0.469 4.432 3.960 0.007 0.000 0.663 447 G C -0.731 174.284 174.900 0.192 0.000 1.311 447 G CA -0.136 45.050 45.100 0.142 0.000 0.985 447 G HN 1.270 nan 8.290 nan 0.000 0.566 448 T N 0.123 114.757 114.554 0.134 0.000 2.906 448 T HA 0.764 5.118 4.350 0.007 0.000 0.295 448 T C -0.034 174.685 174.700 0.031 0.000 1.061 448 T CA -0.513 61.652 62.100 0.109 0.000 1.000 448 T CB 1.584 70.491 68.868 0.065 0.000 1.103 448 T HN 0.652 nan 8.240 nan 0.000 0.486 449 L N 1.710 122.925 121.223 -0.013 0.000 2.283 449 L HA 0.508 4.851 4.340 0.007 0.000 0.259 449 L C -1.632 175.214 176.870 -0.040 0.000 1.027 449 L CA -2.272 52.518 54.840 -0.083 0.000 0.828 449 L CB 1.398 43.326 42.059 -0.218 0.000 1.380 449 L HN 0.458 nan 8.230 nan 0.000 0.425 450 P HA -0.005 nan 4.420 nan 0.000 0.206 450 P C 0.559 177.858 177.300 -0.002 0.000 1.085 450 P CA 0.662 63.750 63.100 -0.020 0.000 0.746 450 P CB -0.300 31.384 31.700 -0.027 0.000 0.586 451 G N -0.414 108.388 108.800 0.005 0.000 2.427 451 G HA2 -0.283 3.681 3.960 0.007 0.000 0.967 451 G HA3 -0.283 3.681 3.960 0.007 0.000 0.967 451 G C -0.286 174.645 174.900 0.052 0.000 1.394 451 G CA 0.028 45.148 45.100 0.033 0.000 0.874 451 G HN 0.473 nan 8.290 nan 0.000 0.501 452 E N 0.409 120.667 120.200 0.096 0.000 2.227 452 E HA 0.317 4.671 4.350 0.007 0.000 0.282 452 E C 0.111 176.820 176.600 0.182 0.000 1.015 452 E CA -0.338 56.135 56.400 0.120 0.000 0.823 452 E CB 0.919 30.687 29.700 0.114 0.000 1.081 452 E HN 0.348 nan 8.360 nan 0.000 0.396 453 K N 1.729 122.210 120.400 0.136 0.000 2.143 453 K HA 0.412 4.736 4.320 0.007 0.000 0.272 453 K C -0.025 176.666 176.600 0.152 0.000 1.001 453 K CA -0.192 56.171 56.287 0.127 0.000 0.915 453 K CB 1.782 34.334 32.500 0.086 0.000 1.047 453 K HN 0.360 nan 8.250 nan 0.000 0.458 454 T N 0.093 114.726 114.554 0.131 0.000 2.658 454 T HA 0.320 4.674 4.350 0.007 0.000 0.306 454 T C -1.863 172.877 174.700 0.066 0.000 1.544 454 T CA -0.609 61.569 62.100 0.129 0.000 0.991 454 T CB 1.221 70.235 68.868 0.243 0.000 1.774 454 T HN 0.173 nan 8.240 nan 0.000 0.479 455 V N 2.699 122.645 119.914 0.054 0.000 2.483 455 V HA 0.408 4.532 4.120 0.007 0.000 0.297 455 V C -0.658 175.431 176.094 -0.007 0.000 1.027 455 V CA -0.795 61.515 62.300 0.017 0.000 0.855 455 V CB 1.460 33.294 31.823 0.018 0.000 0.995 455 V HN 1.013 nan 8.190 nan 0.000 0.424 456 D N 8.218 128.601 120.400 -0.028 0.000 2.586 456 D HA -0.019 4.625 4.640 0.007 0.000 0.234 456 D C -0.825 175.432 176.300 -0.071 0.000 1.132 456 D CA -0.397 53.578 54.000 -0.042 0.000 0.860 456 D CB 1.237 42.042 40.800 0.009 0.000 1.159 456 D HN 0.321 nan 8.370 nan 0.000 0.490 457 P HA -0.198 nan 4.420 nan 0.000 0.217 457 P C 0.884 177.938 177.300 -0.410 0.000 1.150 457 P CA 1.469 64.341 63.100 -0.380 0.000 0.832 457 P CB -0.004 31.280 31.700 -0.693 0.000 0.787 458 A N 0.347 122.978 122.820 -0.316 0.000 1.994 458 A HA -0.119 4.205 4.320 0.007 0.000 0.202 458 A C 2.038 179.225 177.584 -0.662 0.000 1.286 458 A CA 1.458 53.180 52.037 -0.526 0.000 0.653 458 A CB -1.725 17.018 19.000 -0.428 0.000 0.926 458 A HN 0.035 nan 8.150 nan 0.000 0.494 459 F N -0.657 119.134 119.950 -0.264 0.000 2.031 459 F HA 0.241 4.771 4.527 0.006 0.000 0.295 459 F C 2.095 177.829 175.800 -0.111 0.000 1.133 459 F CA 1.613 59.521 58.000 -0.153 0.000 1.188 459 F CB -0.857 38.104 39.000 -0.065 0.000 0.974 459 F HN 0.594 nan 8.300 nan 0.000 0.473 460 G N -0.789 108.092 108.800 0.134 0.000 2.215 460 G HA2 -0.044 3.919 3.960 0.007 0.000 0.187 460 G HA3 -0.044 3.919 3.960 0.007 0.000 0.187 460 G C -0.118 174.806 174.900 0.040 0.000 1.039 460 G CA -0.625 44.504 45.100 0.048 0.000 0.771 460 G HN 0.056 nan 8.290 nan 0.000 0.507 461 L N 0.567 121.814 121.223 0.039 0.000 2.475 461 L HA 0.476 4.820 4.340 0.007 0.000 0.250 461 L C 0.433 177.298 176.870 -0.009 0.000 1.224 461 L CA -0.100 54.737 54.840 -0.005 0.000 0.821 461 L CB -0.075 41.956 42.059 -0.046 0.000 1.141 461 L HN 0.064 nan 8.230 nan 0.000 0.494 462 D N 0.127 120.515 120.400 -0.019 0.000 2.256 462 D HA 0.585 5.229 4.640 0.007 0.000 0.250 462 D C -0.258 176.045 176.300 0.006 0.000 1.093 462 D CA 0.145 54.145 54.000 -0.000 0.000 0.882 462 D CB 2.050 42.851 40.800 0.002 0.000 1.185 462 D HN 0.645 nan 8.370 nan 0.000 0.437 463 A N 2.034 124.867 122.820 0.022 0.000 2.588 463 A HA 0.779 5.103 4.320 0.007 0.000 0.290 463 A C -1.339 176.262 177.584 0.028 0.000 1.136 463 A CA -0.632 51.422 52.037 0.028 0.000 0.681 463 A CB 1.290 20.245 19.000 -0.075 0.000 1.282 463 A HN 0.480 nan 8.150 nan 0.000 0.421 464 I N -0.453 120.123 120.570 0.010 0.000 2.571 464 I HA 0.276 4.450 4.170 0.007 0.000 0.289 464 I C -1.476 174.642 176.117 0.002 0.000 1.115 464 I CA -0.059 61.261 61.300 0.033 0.000 1.045 464 I CB 1.935 39.970 38.000 0.059 0.000 1.238 464 I HN 0.742 nan 8.210 nan 0.000 0.424 465 W N 6.918 128.274 121.300 0.095 0.000 2.529 465 W HA 0.292 4.954 4.660 0.004 0.000 0.319 465 W C 0.168 176.725 176.519 0.065 0.000 1.362 465 W CA -0.225 57.191 57.345 0.118 0.000 1.348 465 W CB 0.209 29.764 29.460 0.158 0.000 1.403 465 W HN 0.189 nan 8.180 nan 0.000 0.519 466 I N 1.553 122.281 120.570 0.263 0.000 4.019 466 I HA 0.411 4.585 4.170 0.007 0.000 0.257 466 I C 0.150 176.381 176.117 0.189 0.000 1.421 466 I CA -1.224 60.157 61.300 0.135 0.000 0.967 466 I CB 0.506 38.515 38.000 0.015 0.000 1.591 466 I HN 0.192 nan 8.210 nan 0.000 0.671 467 E N -0.846 119.404 120.200 0.083 0.000 2.343 467 E HA 0.304 4.658 4.350 0.007 0.000 0.270 467 E C 0.529 177.112 176.600 -0.030 0.000 0.895 467 E CA -0.344 56.111 56.400 0.093 0.000 0.767 467 E CB 1.897 31.622 29.700 0.043 0.000 1.248 467 E HN 0.489 nan 8.360 nan 0.000 0.440 468 S N 2.766 118.467 115.700 0.003 0.000 2.425 468 S HA -0.373 4.100 4.470 0.007 0.000 0.256 468 S C 1.815 176.250 174.600 -0.275 0.000 1.101 468 S CA 2.842 60.925 58.200 -0.196 0.000 1.188 468 S CB -0.523 62.688 63.200 0.017 0.000 1.085 468 S HN 0.639 nan 8.310 nan 0.000 0.439 469 A N 0.530 123.265 122.820 -0.142 0.000 1.902 469 A HA 0.018 4.342 4.320 0.007 0.000 0.217 469 A C 1.902 179.394 177.584 -0.153 0.000 1.181 469 A CA 1.653 53.612 52.037 -0.131 0.000 0.623 469 A CB -0.672 18.283 19.000 -0.076 0.000 0.818 469 A HN 0.642 nan 8.150 nan 0.000 0.443 470 L N -0.152 120.983 121.223 -0.147 0.000 2.718 470 L HA 0.144 4.488 4.340 0.007 0.000 0.242 470 L C 1.549 178.294 176.870 -0.207 0.000 1.203 470 L CA 0.798 55.547 54.840 -0.151 0.000 1.011 470 L CB -0.857 41.129 42.059 -0.121 0.000 1.250 470 L HN 0.461 nan 8.230 nan 0.000 0.437 471 K N 0.241 120.476 120.400 -0.274 0.000 1.991 471 K HA -0.163 4.161 4.320 0.007 0.000 0.208 471 K C 1.720 178.178 176.600 -0.237 0.000 1.038 471 K CA 1.467 57.544 56.287 -0.350 0.000 0.943 471 K CB -0.132 32.007 32.500 -0.603 0.000 0.736 471 K HN 0.610 nan 8.250 nan 0.000 0.440 472 E N 0.333 120.412 120.200 -0.202 0.000 2.209 472 E HA -0.291 4.063 4.350 0.007 0.000 0.196 472 E C 2.026 178.567 176.600 -0.099 0.000 0.993 472 E CA 1.148 57.471 56.400 -0.128 0.000 0.819 472 E CB -0.120 29.517 29.700 -0.105 0.000 0.745 472 E HN 0.264 nan 8.360 nan 0.000 0.477 473 Q N 1.549 121.278 119.800 -0.119 0.000 1.990 473 Q HA -0.073 4.270 4.340 0.007 0.000 0.200 473 Q C 2.243 178.174 176.000 -0.115 0.000 0.980 473 Q CA 2.400 58.141 55.803 -0.102 0.000 0.832 473 Q CB -0.722 27.948 28.738 -0.113 0.000 0.897 473 Q HN 0.353 nan 8.270 nan 0.000 0.427 474 A N 0.351 123.050 122.820 -0.201 0.000 1.917 474 A HA -0.296 4.028 4.320 0.007 0.000 0.219 474 A C 2.045 179.598 177.584 -0.053 0.000 1.182 474 A CA 1.910 53.743 52.037 -0.339 0.000 0.633 474 A CB -0.680 18.020 19.000 -0.500 0.000 0.819 474 A HN 0.612 nan 8.150 nan 0.000 0.448 475 Q N -0.629 119.160 119.800 -0.018 0.000 1.967 475 Q HA -0.137 4.207 4.340 0.007 0.000 0.202 475 Q C 2.000 178.044 176.000 0.072 0.000 0.985 475 Q CA 1.435 57.273 55.803 0.059 0.000 0.839 475 Q CB -0.381 28.361 28.738 0.007 0.000 0.906 475 Q HN 0.569 nan 8.270 nan 0.000 0.423 476 I N 0.979 121.564 120.570 0.024 0.000 2.399 476 I HA -0.284 3.890 4.170 0.007 0.000 0.254 476 I C 2.131 178.280 176.117 0.054 0.000 1.146 476 I CA 1.555 62.870 61.300 0.024 0.000 1.412 476 I CB -0.948 37.051 38.000 -0.002 0.000 1.076 476 I HN 0.390 nan 8.210 nan 0.000 0.432 477 Q N 0.340 120.194 119.800 0.089 0.000 2.472 477 Q HA 0.097 4.441 4.340 0.007 0.000 0.208 477 Q C 0.816 176.954 176.000 0.229 0.000 0.958 477 Q CA 0.629 56.520 55.803 0.147 0.000 0.932 477 Q CB 0.264 29.086 28.738 0.139 0.000 1.007 477 Q HN 0.618 nan 8.270 nan 0.000 0.508 478 G N -0.203 108.726 108.800 0.215 0.000 2.427 478 G HA2 -0.186 3.778 3.960 0.007 0.000 0.193 478 G HA3 -0.186 3.778 3.960 0.007 0.000 0.193 478 G C -0.669 174.256 174.900 0.041 0.000 1.086 478 G CA -0.347 44.814 45.100 0.101 0.000 0.818 478 G HN 0.179 nan 8.290 nan 0.000 0.490 479 F N -0.379 119.555 119.950 -0.027 0.000 2.835 479 F HA 0.886 5.416 4.527 0.005 0.000 0.373 479 F C 0.638 176.422 175.800 -0.026 0.000 1.209 479 F CA -0.142 57.840 58.000 -0.030 0.000 1.082 479 F CB 1.849 40.832 39.000 -0.028 0.000 1.472 479 F HN 0.359 nan 8.300 nan 0.000 0.519 480 T N -0.521 114.164 114.554 0.219 0.000 3.143 480 T HA 0.563 4.917 4.350 0.007 0.000 0.312 480 T C -1.789 172.996 174.700 0.142 0.000 0.986 480 T CA -0.697 61.474 62.100 0.117 0.000 1.024 480 T CB 0.819 69.711 68.868 0.040 0.000 1.030 480 T HN 0.588 nan 8.240 nan 0.000 0.448 481 V N 4.832 124.832 119.914 0.144 0.000 2.378 481 V HA 0.781 4.905 4.120 0.007 0.000 0.288 481 V C -0.023 176.248 176.094 0.295 0.000 1.016 481 V CA -0.519 61.894 62.300 0.189 0.000 0.840 481 V CB 0.979 32.893 31.823 0.152 0.000 0.994 481 V HN 1.086 nan 8.190 nan 0.000 0.431 482 V N 3.627 123.670 119.914 0.215 0.000 2.850 482 V HA 0.757 4.881 4.120 0.007 0.000 0.315 482 V C 0.054 176.147 176.094 -0.001 0.000 1.064 482 V CA -0.666 61.712 62.300 0.131 0.000 0.979 482 V CB 1.703 33.545 31.823 0.033 0.000 1.039 482 V HN 0.882 nan 8.190 nan 0.000 0.452 483 E N 2.084 122.092 120.200 -0.321 0.000 2.416 483 E HA 0.499 4.853 4.350 0.007 0.000 0.254 483 E C 1.273 177.717 176.600 -0.260 0.000 1.241 483 E CA 0.388 56.362 56.400 -0.709 0.000 0.969 483 E CB 0.482 29.749 29.700 -0.721 0.000 0.999 483 E HN 0.918 nan 8.360 nan 0.000 0.481 484 A N 0.909 123.615 122.820 -0.190 0.000 1.845 484 A HA -0.220 4.104 4.320 0.007 0.000 0.215 484 A C 2.149 179.759 177.584 0.044 0.000 1.195 484 A CA 2.191 54.292 52.037 0.106 0.000 0.616 484 A CB -1.305 17.734 19.000 0.065 0.000 0.832 484 A HN 0.599 nan 8.150 nan 0.000 0.443 485 S N -0.810 114.854 115.700 -0.060 0.000 2.400 485 S HA -0.173 4.301 4.470 0.007 0.000 0.232 485 S C 1.825 176.385 174.600 -0.068 0.000 1.025 485 S CA 2.085 60.240 58.200 -0.075 0.000 0.993 485 S CB -1.320 61.823 63.200 -0.094 0.000 0.808 485 S HN 0.505 nan 8.310 nan 0.000 0.478 486 T N 2.577 117.086 114.554 -0.075 0.000 2.720 486 T HA -0.097 4.257 4.350 0.007 0.000 0.268 486 T C 2.028 176.722 174.700 -0.011 0.000 1.037 486 T CA 1.621 63.692 62.100 -0.049 0.000 1.144 486 T CB -0.885 67.948 68.868 -0.059 0.000 0.864 486 T HN 0.594 nan 8.240 nan 0.000 0.444 487 V N 1.008 120.929 119.914 0.012 0.000 2.407 487 V HA -0.119 4.005 4.120 0.007 0.000 0.248 487 V C 2.286 178.419 176.094 0.064 0.000 1.055 487 V CA 1.554 63.884 62.300 0.051 0.000 1.049 487 V CB -0.974 30.891 31.823 0.069 0.000 0.662 487 V HN 0.379 nan 8.190 nan 0.000 0.455 488 V N 1.268 121.173 119.914 -0.016 0.000 2.358 488 V HA -0.080 4.044 4.120 0.007 0.000 0.246 488 V C 3.162 179.180 176.094 -0.127 0.000 1.047 488 V CA 1.960 64.136 62.300 -0.206 0.000 1.035 488 V CB -1.580 29.981 31.823 -0.437 0.000 0.658 488 V HN 0.674 nan 8.190 nan 0.000 0.452 489 A N 0.123 122.894 122.820 -0.082 0.000 1.902 489 A HA -0.224 4.100 4.320 0.007 0.000 0.217 489 A C 2.406 179.987 177.584 -0.004 0.000 1.181 489 A CA 2.547 54.550 52.037 -0.057 0.000 0.623 489 A CB -1.004 17.971 19.000 -0.043 0.000 0.818 489 A HN 0.490 nan 8.150 nan 0.000 0.443 490 T N -1.639 112.939 114.554 0.040 0.000 2.821 490 T HA -0.135 4.219 4.350 0.007 0.000 0.267 490 T C 1.810 176.590 174.700 0.133 0.000 1.046 490 T CA 1.429 63.583 62.100 0.089 0.000 1.139 490 T CB -0.430 68.508 68.868 0.117 0.000 0.871 490 T HN 0.736 nan 8.240 nan 0.000 0.454 491 H N 0.028 119.100 119.070 0.004 0.000 2.357 491 H HA -0.027 4.533 4.556 0.006 0.000 0.301 491 H C 2.340 177.692 175.328 0.040 0.000 1.082 491 H CA 0.953 57.021 56.048 0.032 0.000 1.342 491 H CB -0.069 29.741 29.762 0.080 0.000 1.389 491 H HN 0.155 nan 8.280 nan 0.000 0.511 492 L N 1.379 122.570 121.223 -0.052 0.000 2.046 492 L HA -0.179 4.165 4.340 0.007 0.000 0.208 492 L C 2.078 178.895 176.870 -0.090 0.000 1.077 492 L CA 2.012 56.770 54.840 -0.136 0.000 0.747 492 L CB -0.892 41.078 42.059 -0.148 0.000 0.896 492 L HN 0.261 nan 8.230 nan 0.000 0.432 493 N N -1.463 117.217 118.700 -0.033 0.000 2.120 493 N HA -0.295 4.449 4.740 0.007 0.000 0.188 493 N C 2.078 177.591 175.510 0.004 0.000 1.024 493 N CA 1.659 54.695 53.050 -0.023 0.000 0.852 493 N CB -0.202 38.306 38.487 0.035 0.000 1.003 493 N HN 0.630 nan 8.380 nan 0.000 0.424 494 H N -0.466 118.580 119.070 -0.040 0.000 2.319 494 H HA -0.034 4.526 4.556 0.007 0.000 0.299 494 H C 1.702 177.030 175.328 0.000 0.000 1.092 494 H CA 1.589 57.606 56.048 -0.051 0.000 1.302 494 H CB -0.273 29.433 29.762 -0.093 0.000 1.373 494 H HN 0.120 nan 8.280 nan 0.000 0.497 495 L N 0.486 121.726 121.223 0.030 0.000 2.012 495 L HA -0.163 4.181 4.340 0.007 0.000 0.210 495 L C 2.626 179.530 176.870 0.057 0.000 1.073 495 L CA 1.547 56.421 54.840 0.056 0.000 0.748 495 L CB -1.206 40.826 42.059 -0.045 0.000 0.891 495 L HN 0.474 nan 8.230 nan 0.000 0.431 496 I N -0.589 119.928 120.570 -0.089 0.000 2.208 496 I HA -0.248 3.926 4.170 0.007 0.000 0.245 496 I C 2.544 178.593 176.117 -0.113 0.000 1.097 496 I CA 1.331 62.511 61.300 -0.201 0.000 1.363 496 I CB -0.750 36.934 38.000 -0.528 0.000 1.051 496 I HN 0.310 nan 8.210 nan 0.000 0.413 497 G N -0.302 108.473 108.800 -0.042 0.000 2.446 497 G HA2 -0.294 3.670 3.960 0.007 0.000 0.217 497 G HA3 -0.294 3.670 3.960 0.007 0.000 0.217 497 G C 1.574 176.487 174.900 0.021 0.000 1.168 497 G CA 0.524 45.690 45.100 0.109 0.000 0.771 497 G HN 0.367 nan 8.290 nan 0.000 0.551 498 Q N -0.899 118.836 119.800 -0.108 0.000 2.096 498 Q HA -0.048 4.296 4.340 0.007 0.000 0.204 498 Q C 1.538 177.383 176.000 -0.258 0.000 0.982 498 Q CA 1.098 56.780 55.803 -0.202 0.000 0.850 498 Q CB -0.110 28.474 28.738 -0.257 0.000 0.901 498 Q HN 0.567 nan 8.270 nan 0.000 0.422 499 F N -0.754 119.189 119.950 -0.013 0.000 2.639 499 F HA 0.139 4.669 4.527 0.005 0.000 0.300 499 F C 1.941 177.800 175.800 0.097 0.000 1.109 499 F CA 0.103 58.123 58.000 0.032 0.000 1.335 499 F CB -0.031 38.978 39.000 0.015 0.000 1.014 499 F HN -0.006 nan 8.300 nan 0.000 0.537 500 S N 1.323 117.173 115.700 0.251 0.000 2.393 500 S HA -0.365 4.109 4.470 0.007 0.000 0.234 500 S C 2.442 177.270 174.600 0.380 0.000 1.064 500 S CA 1.965 60.400 58.200 0.391 0.000 1.088 500 S CB -0.355 63.108 63.200 0.438 0.000 0.939 500 S HN 0.389 nan 8.310 nan 0.000 0.448 501 A N 0.863 123.812 122.820 0.214 0.000 1.873 501 A HA -0.038 4.286 4.320 0.007 0.000 0.215 501 A C 1.985 179.680 177.584 0.185 0.000 1.186 501 A CA 1.843 53.965 52.037 0.141 0.000 0.616 501 A CB -0.927 18.114 19.000 0.069 0.000 0.823 501 A HN 0.666 nan 8.150 nan 0.000 0.442 502 E N 0.259 120.581 120.200 0.203 0.000 2.153 502 E HA -0.079 4.275 4.350 0.007 0.000 0.194 502 E C 1.774 178.500 176.600 0.210 0.000 0.988 502 E CA 0.859 57.387 56.400 0.214 0.000 0.811 502 E CB -0.331 29.533 29.700 0.274 0.000 0.746 502 E HN 0.619 nan 8.360 nan 0.000 0.466 503 L N -0.327 121.048 121.223 0.254 0.000 2.291 503 L HA -0.006 4.338 4.340 0.007 0.000 0.214 503 L C 0.663 177.653 176.870 0.199 0.000 1.120 503 L CA -0.021 54.960 54.840 0.235 0.000 0.799 503 L CB -0.036 42.201 42.059 0.297 0.000 0.925 503 L HN 0.110 nan 8.230 nan 0.000 0.446 504 F N 1.704 121.627 119.950 -0.045 0.000 2.509 504 F HA 0.394 4.925 4.527 0.006 0.000 0.350 504 F C 0.982 176.760 175.800 -0.037 0.000 1.220 504 F CA -0.952 56.851 58.000 -0.328 0.000 1.151 504 F CB -0.076 38.547 39.000 -0.629 0.000 1.379 504 F HN -0.197 nan 8.300 nan 0.000 0.610 505 G N 4.526 113.205 108.800 -0.202 0.000 2.522 505 G HA2 0.154 4.118 3.960 0.007 0.000 0.304 505 G HA3 0.154 4.118 3.960 0.007 0.000 0.304 505 G C 0.784 175.610 174.900 -0.124 0.000 1.210 505 G CA -0.750 44.339 45.100 -0.019 0.000 0.960 505 G HN 0.705 nan 8.290 nan 0.000 0.497 506 R N -0.693 119.647 120.500 -0.267 0.000 2.133 506 R HA -0.156 4.188 4.340 0.007 0.000 0.247 506 R C 2.347 178.536 176.300 -0.185 0.000 1.151 506 R CA 1.877 57.783 56.100 -0.322 0.000 0.971 506 R CB -0.095 29.986 30.300 -0.365 0.000 0.866 506 R HN 0.533 nan 8.270 nan 0.000 0.447 507 Q N 0.196 119.889 119.800 -0.180 0.000 2.119 507 Q HA -0.162 4.182 4.340 0.007 0.000 0.201 507 Q C 1.864 177.752 176.000 -0.186 0.000 0.972 507 Q CA 1.504 57.222 55.803 -0.142 0.000 0.847 507 Q CB -0.007 28.673 28.738 -0.098 0.000 0.903 507 Q HN 0.381 nan 8.270 nan 0.000 0.433 508 E N 0.718 120.718 120.200 -0.333 0.000 2.072 508 E HA -0.086 4.268 4.350 0.007 0.000 0.191 508 E C 1.848 178.150 176.600 -0.497 0.000 0.985 508 E CA 1.151 57.283 56.400 -0.445 0.000 0.801 508 E CB -0.390 28.841 29.700 -0.782 0.000 0.750 508 E HN 0.351 nan 8.360 nan 0.000 0.452 509 A N 0.815 123.237 122.820 -0.664 0.000 1.873 509 A HA -0.325 3.999 4.320 0.007 0.000 0.218 509 A C 2.227 179.785 177.584 -0.044 0.000 1.193 509 A CA 2.118 54.015 52.037 -0.233 0.000 0.629 509 A CB -0.751 18.243 19.000 -0.010 0.000 0.826 509 A HN 0.237 nan 8.150 nan 0.000 0.447 510 Q N -0.064 119.696 119.800 -0.065 0.000 2.135 510 Q HA -0.207 4.137 4.340 0.007 0.000 0.204 510 Q C 2.111 178.107 176.000 -0.006 0.000 0.981 510 Q CA 2.331 58.120 55.803 -0.024 0.000 0.856 510 Q CB -0.420 28.295 28.738 -0.038 0.000 0.902 510 Q HN 0.792 nan 8.270 nan 0.000 0.425 511 Q N -0.462 119.328 119.800 -0.016 0.000 2.123 511 Q HA -0.078 4.266 4.340 0.007 0.000 0.199 511 Q C 2.145 178.181 176.000 0.059 0.000 0.966 511 Q CA 1.017 56.833 55.803 0.020 0.000 0.845 511 Q CB -0.186 28.566 28.738 0.023 0.000 0.907 511 Q HN 0.412 nan 8.270 nan 0.000 0.439 512 L N 0.973 122.249 121.223 0.088 0.000 2.056 512 L HA -0.148 4.196 4.340 0.007 0.000 0.207 512 L C 2.330 179.256 176.870 0.094 0.000 1.078 512 L CA 0.774 55.697 54.840 0.138 0.000 0.749 512 L CB -0.268 41.933 42.059 0.236 0.000 0.901 512 L HN 0.317 nan 8.230 nan 0.000 0.433 513 L N 0.042 121.312 121.223 0.077 0.000 2.042 513 L HA -0.275 4.069 4.340 0.007 0.000 0.210 513 L C 2.094 178.989 176.870 0.042 0.000 1.076 513 L CA 2.056 56.930 54.840 0.056 0.000 0.749 513 L CB -1.012 41.074 42.059 0.045 0.000 0.893 513 L HN 0.355 nan 8.230 nan 0.000 0.432 514 D N -0.628 119.794 120.400 0.037 0.000 2.144 514 D HA -0.189 4.455 4.640 0.007 0.000 0.200 514 D C 2.190 178.510 176.300 0.033 0.000 0.978 514 D CA 0.789 54.806 54.000 0.029 0.000 0.833 514 D CB -0.065 40.748 40.800 0.023 0.000 0.961 514 D HN 0.164 nan 8.370 nan 0.000 0.470 515 R N 0.988 121.515 120.500 0.045 0.000 2.096 515 R HA -0.071 4.273 4.340 0.007 0.000 0.235 515 R C 1.917 178.241 176.300 0.039 0.000 1.127 515 R CA 0.940 57.068 56.100 0.046 0.000 0.968 515 R CB -0.769 29.570 30.300 0.063 0.000 0.861 515 R HN 0.044 nan 8.270 nan 0.000 0.440 516 V N -0.048 119.891 119.914 0.042 0.000 2.307 516 V HA -0.184 3.940 4.120 0.007 0.000 0.245 516 V C 2.158 178.268 176.094 0.026 0.000 1.045 516 V CA 2.150 64.471 62.300 0.034 0.000 1.024 516 V CB -0.585 31.259 31.823 0.036 0.000 0.651 516 V HN 0.365 nan 8.190 nan 0.000 0.449 517 S N -0.732 114.983 115.700 0.025 0.000 2.400 517 S HA -0.307 4.167 4.470 0.007 0.000 0.232 517 S C 1.965 176.575 174.600 0.018 0.000 1.025 517 S CA 1.678 59.890 58.200 0.020 0.000 0.993 517 S CB -0.396 62.815 63.200 0.018 0.000 0.808 517 S HN 0.681 nan 8.310 nan 0.000 0.478 518 Q N 0.437 120.249 119.800 0.020 0.000 2.443 518 Q HA -0.120 4.223 4.340 0.007 0.000 0.213 518 Q C 1.700 177.710 176.000 0.015 0.000 0.982 518 Q CA 1.187 57.001 55.803 0.017 0.000 0.894 518 Q CB 0.074 28.825 28.738 0.020 0.000 0.947 518 Q HN 0.680 nan 8.270 nan 0.000 0.480 519 E N -0.826 119.383 120.200 0.016 0.000 2.603 519 E HA 0.072 4.426 4.350 0.007 0.000 0.224 519 E C -0.080 176.527 176.600 0.012 0.000 0.896 519 E CA -0.007 56.401 56.400 0.013 0.000 1.224 519 E CB 0.634 30.342 29.700 0.014 0.000 1.206 519 E HN 0.397 nan 8.360 nan 0.000 0.576 520 M N -1.618 117.990 119.600 0.013 0.000 3.818 520 M HA 0.406 4.890 4.480 0.007 0.000 0.444 520 M C -2.708 173.600 176.300 0.013 0.000 1.948 520 M CA -1.396 53.911 55.300 0.012 0.000 0.529 520 M CB 1.451 34.058 32.600 0.012 0.000 1.861 520 M HN -0.304 nan 8.290 nan 0.000 0.502 521 P HA -0.228 nan 4.420 nan 0.000 0.217 521 P C 0.942 178.249 177.300 0.011 0.000 1.148 521 P CA 1.592 64.699 63.100 0.012 0.000 0.834 521 P CB 0.056 31.762 31.700 0.010 0.000 0.783 522 K N 0.055 120.462 120.400 0.011 0.000 1.972 522 K HA -0.179 4.145 4.320 0.007 0.000 0.227 522 K C 2.101 178.708 176.600 0.012 0.000 1.046 522 K CA 1.504 57.797 56.287 0.010 0.000 1.013 522 K CB -1.763 30.743 32.500 0.010 0.000 0.741 522 K HN 0.204 nan 8.250 nan 0.000 0.446 523 L N 1.210 122.441 121.223 0.014 0.000 1.987 523 L HA -0.326 4.018 4.340 0.007 0.000 0.230 523 L C 2.933 179.814 176.870 0.017 0.000 1.089 523 L CA 2.714 57.564 54.840 0.016 0.000 0.802 523 L CB -1.959 40.111 42.059 0.018 0.000 0.905 523 L HN 0.537 nan 8.230 nan 0.000 0.441 524 T N -2.302 112.263 114.554 0.018 0.000 2.516 524 T HA -0.296 4.057 4.350 0.007 0.000 0.261 524 T C 1.560 176.269 174.700 0.016 0.000 1.130 524 T CA 1.647 63.758 62.100 0.019 0.000 1.193 524 T CB -0.856 68.024 68.868 0.020 0.000 0.864 524 T HN 0.413 nan 8.240 nan 0.000 0.410 525 E N 1.448 121.656 120.200 0.014 0.000 2.240 525 E HA -0.259 4.095 4.350 0.007 0.000 0.236 525 E C 1.571 178.178 176.600 0.011 0.000 1.085 525 E CA 2.056 58.462 56.400 0.011 0.000 0.979 525 E CB -0.450 29.255 29.700 0.009 0.000 0.845 525 E HN 0.679 nan 8.360 nan 0.000 0.483 526 D N -0.469 119.938 120.400 0.011 0.000 2.336 526 D HA 0.043 4.687 4.640 0.007 0.000 0.228 526 D C 1.271 177.579 176.300 0.014 0.000 1.120 526 D CA 0.101 54.108 54.000 0.011 0.000 0.839 526 D CB 0.470 41.276 40.800 0.010 0.000 0.932 526 D HN 0.073 nan 8.370 nan 0.000 0.509 527 L N 0.373 121.606 121.223 0.016 0.000 2.349 527 L HA 0.115 4.459 4.340 0.007 0.000 0.200 527 L C 0.220 177.101 176.870 0.019 0.000 1.064 527 L CA 0.697 55.548 54.840 0.019 0.000 0.821 527 L CB 0.508 42.581 42.059 0.023 0.000 1.027 527 L HN -0.098 nan 8.230 nan 0.000 0.476 528 V N -3.812 116.112 119.914 0.018 0.000 2.709 528 V HA 0.562 4.686 4.120 0.007 0.000 0.308 528 V C -2.081 174.020 176.094 0.012 0.000 1.062 528 V CA -1.164 61.145 62.300 0.016 0.000 0.901 528 V CB 1.013 32.849 31.823 0.020 0.000 1.003 528 V HN 0.049 nan 8.190 nan 0.000 0.425 529 P HA 0.174 nan 4.420 nan 0.000 0.236 529 P C 1.535 178.841 177.300 0.009 0.000 1.177 529 P CA 1.138 64.243 63.100 0.008 0.000 0.773 529 P CB 0.083 31.785 31.700 0.004 0.000 0.878 530 G N 0.858 109.664 108.800 0.009 0.000 2.992 530 G HA2 -0.300 3.664 3.960 0.007 0.000 0.199 530 G HA3 -0.300 3.664 3.960 0.007 0.000 0.199 530 G C 1.494 176.402 174.900 0.012 0.000 1.380 530 G CA 1.678 46.784 45.100 0.010 0.000 0.776 530 G HN 0.091 nan 8.290 nan 0.000 0.757 531 V N -0.340 119.583 119.914 0.015 0.000 2.295 531 V HA -0.005 4.119 4.120 0.007 0.000 0.246 531 V C 1.184 177.291 176.094 0.022 0.000 1.049 531 V CA 1.220 63.531 62.300 0.019 0.000 1.024 531 V CB -0.611 31.226 31.823 0.022 0.000 0.648 531 V HN 0.197 nan 8.190 nan 0.000 0.447 532 V N -0.402 119.526 119.914 0.022 0.000 2.604 532 V HA 0.397 4.521 4.120 0.007 0.000 0.305 532 V C 0.017 176.124 176.094 0.021 0.000 1.043 532 V CA -0.325 61.990 62.300 0.024 0.000 0.888 532 V CB 1.684 33.523 31.823 0.028 0.000 0.995 532 V HN 0.358 nan 8.190 nan 0.000 0.429 533 T N 3.762 118.328 114.554 0.019 0.000 2.904 533 T HA 0.225 4.579 4.350 0.007 0.000 0.290 533 T C 1.075 175.789 174.700 0.023 0.000 1.018 533 T CA -0.409 61.701 62.100 0.016 0.000 1.075 533 T CB 0.641 69.516 68.868 0.010 0.000 0.986 533 T HN 0.619 nan 8.240 nan 0.000 0.523 534 L N 3.755 124.989 121.223 0.019 0.000 2.261 534 L HA -0.081 4.263 4.340 0.007 0.000 0.216 534 L C 2.051 178.947 176.870 0.044 0.000 1.114 534 L CA 1.967 56.825 54.840 0.029 0.000 0.777 534 L CB -1.120 40.944 42.059 0.009 0.000 0.910 534 L HN 0.784 nan 8.230 nan 0.000 0.440 535 T N -0.743 113.824 114.554 0.022 0.000 2.812 535 T HA -0.114 4.239 4.350 0.007 0.000 0.264 535 T C 1.822 176.559 174.700 0.062 0.000 1.042 535 T CA 1.824 63.937 62.100 0.021 0.000 1.140 535 T CB -0.187 68.676 68.868 -0.009 0.000 0.870 535 T HN 0.601 nan 8.240 nan 0.000 0.445 536 T N 1.363 115.942 114.554 0.041 0.000 2.857 536 T HA 0.011 4.365 4.350 0.007 0.000 0.266 536 T C 1.946 176.673 174.700 0.045 0.000 1.048 536 T CA 0.622 62.741 62.100 0.031 0.000 1.139 536 T CB -0.575 68.302 68.868 0.014 0.000 0.874 536 T HN 0.148 nan 8.240 nan 0.000 0.455 537 L N 1.475 122.735 121.223 0.063 0.000 2.017 537 L HA -0.104 4.240 4.340 0.007 0.000 0.208 537 L C 2.524 179.456 176.870 0.102 0.000 1.073 537 L CA 1.959 56.839 54.840 0.067 0.000 0.745 537 L CB -1.254 40.849 42.059 0.073 0.000 0.894 537 L HN 0.428 nan 8.230 nan 0.000 0.432 538 H N -0.217 118.892 119.070 0.065 0.000 2.352 538 H HA -0.231 4.329 4.556 0.006 0.000 0.299 538 H C 2.182 177.570 175.328 0.101 0.000 1.097 538 H CA 2.211 58.332 56.048 0.122 0.000 1.311 538 H CB 0.231 30.015 29.762 0.036 0.000 1.377 538 H HN 0.292 nan 8.280 nan 0.000 0.504 539 K N 0.461 120.963 120.400 0.170 0.000 2.026 539 K HA -0.067 4.257 4.320 0.007 0.000 0.208 539 K C 2.425 178.998 176.600 -0.045 0.000 1.048 539 K CA 1.483 57.812 56.287 0.069 0.000 0.929 539 K CB -0.572 31.937 32.500 0.014 0.000 0.713 539 K HN 0.125 nan 8.250 nan 0.000 0.439 540 V N 1.297 121.183 119.914 -0.047 0.000 2.255 540 V HA -0.277 3.847 4.120 0.007 0.000 0.247 540 V C 2.334 178.367 176.094 -0.101 0.000 1.051 540 V CA 2.047 64.307 62.300 -0.067 0.000 1.018 540 V CB -0.515 31.282 31.823 -0.044 0.000 0.641 540 V HN 0.305 nan 8.190 nan 0.000 0.445 541 L N -0.532 120.615 121.223 -0.127 0.000 2.079 541 L HA -0.290 4.054 4.340 0.007 0.000 0.210 541 L C 2.645 179.303 176.870 -0.353 0.000 1.081 541 L CA 2.014 56.695 54.840 -0.265 0.000 0.752 541 L CB -0.615 41.248 42.059 -0.327 0.000 0.896 541 L HN 0.418 nan 8.230 nan 0.000 0.433 542 Q N 0.211 119.851 119.800 -0.266 0.000 2.084 542 Q HA -0.192 4.152 4.340 0.007 0.000 0.202 542 Q C 2.033 177.971 176.000 -0.104 0.000 0.978 542 Q CA 1.561 57.253 55.803 -0.185 0.000 0.844 542 Q CB 0.070 28.746 28.738 -0.104 0.000 0.898 542 Q HN 0.528 nan 8.270 nan 0.000 0.426 543 N N -0.233 118.420 118.700 -0.078 0.000 2.120 543 N HA -0.151 4.593 4.740 0.007 0.000 0.188 543 N C 1.575 177.060 175.510 -0.041 0.000 1.024 543 N CA 0.864 53.895 53.050 -0.033 0.000 0.852 543 N CB 0.003 38.479 38.487 -0.019 0.000 1.003 543 N HN 0.198 nan 8.380 nan 0.000 0.424 544 L N 1.675 122.852 121.223 -0.076 0.000 2.012 544 L HA -0.097 4.247 4.340 0.007 0.000 0.210 544 L C 2.347 179.179 176.870 -0.064 0.000 1.073 544 L CA 1.237 56.037 54.840 -0.067 0.000 0.748 544 L CB -1.312 40.688 42.059 -0.099 0.000 0.891 544 L HN 0.197 nan 8.230 nan 0.000 0.431 545 L N -0.973 120.183 121.223 -0.111 0.000 2.046 545 L HA -0.178 4.166 4.340 0.007 0.000 0.208 545 L C 2.649 179.517 176.870 -0.004 0.000 1.077 545 L CA 1.110 55.913 54.840 -0.062 0.000 0.747 545 L CB -0.774 41.226 42.059 -0.098 0.000 0.896 545 L HN 0.254 nan 8.230 nan 0.000 0.432 546 A N 0.039 122.852 122.820 -0.012 0.000 1.997 546 A HA -0.212 4.112 4.320 0.007 0.000 0.221 546 A C 1.608 179.198 177.584 0.010 0.000 1.172 546 A CA 1.738 53.778 52.037 0.005 0.000 0.645 546 A CB -0.387 18.616 19.000 0.006 0.000 0.813 546 A HN 0.583 nan 8.150 nan 0.000 0.454 547 E N -0.802 119.411 120.200 0.021 0.000 2.736 547 E HA 0.154 4.508 4.350 0.007 0.000 0.208 547 E C -0.525 176.135 176.600 0.100 0.000 0.996 547 E CA -0.434 55.993 56.400 0.046 0.000 1.104 547 E CB 0.376 30.100 29.700 0.039 0.000 1.111 547 E HN 0.332 nan 8.360 nan 0.000 0.455 548 K N -0.830 119.617 120.400 0.078 0.000 3.274 548 K HA -0.150 4.174 4.320 0.007 0.000 0.300 548 K C -0.091 176.532 176.600 0.039 0.000 1.230 548 K CA 0.404 56.739 56.287 0.081 0.000 0.884 548 K CB -2.477 30.141 32.500 0.197 0.000 1.242 548 K HN 0.127 nan 8.250 nan 0.000 0.467 549 V N 2.452 122.382 119.914 0.026 0.000 2.432 549 V HA 0.160 4.284 4.120 0.007 0.000 0.271 549 V C -1.757 174.299 176.094 -0.064 0.000 1.046 549 V CA -1.404 60.892 62.300 -0.007 0.000 0.945 549 V CB 1.087 32.916 31.823 0.009 0.000 0.992 549 V HN -0.008 nan 8.190 nan 0.000 0.471 550 P HA 0.206 nan 4.420 nan 0.000 0.269 550 P C 0.448 177.690 177.300 -0.097 0.000 1.215 550 P CA -0.061 62.969 63.100 -0.116 0.000 0.780 550 P CB 0.433 32.052 31.700 -0.136 0.000 0.898 551 I N -1.413 119.096 120.570 -0.100 0.000 3.877 551 I HA 0.365 4.538 4.170 0.007 0.000 0.332 551 I C 1.304 177.386 176.117 -0.058 0.000 1.525 551 I CA -0.264 60.981 61.300 -0.093 0.000 1.146 551 I CB 0.061 37.970 38.000 -0.152 0.000 1.137 551 I HN 0.080 nan 8.210 nan 0.000 0.424 552 R N 1.090 121.555 120.500 -0.058 0.000 2.120 552 R HA -0.088 4.256 4.340 0.007 0.000 0.234 552 R C 0.750 177.033 176.300 -0.028 0.000 1.123 552 R CA 1.170 57.245 56.100 -0.041 0.000 0.975 552 R CB -0.124 30.141 30.300 -0.057 0.000 0.866 552 R HN 0.349 nan 8.270 nan 0.000 0.446 553 D N 0.466 120.847 120.400 -0.032 0.000 2.801 553 D HA -0.013 4.631 4.640 0.007 0.000 0.232 553 D C 0.930 177.221 176.300 -0.015 0.000 1.128 553 D CA 0.043 54.030 54.000 -0.022 0.000 1.003 553 D CB 0.265 41.051 40.800 -0.024 0.000 1.110 553 D HN -0.007 nan 8.370 nan 0.000 0.477 554 M N 0.204 119.800 119.600 -0.007 0.000 2.267 554 M HA -0.135 4.349 4.480 0.007 0.000 0.263 554 M C 1.966 178.269 176.300 0.005 0.000 1.063 554 M CA 0.923 56.223 55.300 0.001 0.000 1.090 554 M CB -0.599 32.009 32.600 0.014 0.000 1.392 554 M HN 0.345 nan 8.290 nan 0.000 0.422 555 R N -0.297 120.206 120.500 0.005 0.000 2.066 555 R HA -0.110 4.234 4.340 0.007 0.000 0.232 555 R C 1.878 178.183 176.300 0.008 0.000 1.131 555 R CA 1.969 58.074 56.100 0.008 0.000 0.955 555 R CB -0.225 30.079 30.300 0.006 0.000 0.851 555 R HN 0.258 nan 8.270 nan 0.000 0.432 556 T N 1.468 116.025 114.554 0.004 0.000 2.746 556 T HA -0.109 4.245 4.350 0.007 0.000 0.267 556 T C 1.872 176.575 174.700 0.005 0.000 1.039 556 T CA 1.634 63.737 62.100 0.005 0.000 1.142 556 T CB -0.130 68.738 68.868 -0.000 0.000 0.866 556 T HN 0.208 nan 8.240 nan 0.000 0.444 557 I N 0.663 121.232 120.570 -0.002 0.000 2.133 557 I HA -0.103 4.071 4.170 0.007 0.000 0.238 557 I C 2.354 178.475 176.117 0.007 0.000 1.074 557 I CA 1.160 62.456 61.300 -0.006 0.000 1.342 557 I CB -0.481 37.509 38.000 -0.017 0.000 1.053 557 I HN 0.152 nan 8.210 nan 0.000 0.404 558 L N 0.383 121.613 121.223 0.012 0.000 2.081 558 L HA -0.256 4.088 4.340 0.007 0.000 0.212 558 L C 2.544 179.431 176.870 0.028 0.000 1.080 558 L CA 1.620 56.472 54.840 0.021 0.000 0.754 558 L CB -0.684 41.388 42.059 0.021 0.000 0.893 558 L HN 0.350 nan 8.230 nan 0.000 0.433 559 E N -0.437 119.780 120.200 0.028 0.000 2.015 559 E HA -0.175 4.179 4.350 0.007 0.000 0.191 559 E C 2.087 178.725 176.600 0.063 0.000 0.991 559 E CA 1.776 58.199 56.400 0.038 0.000 0.802 559 E CB -0.095 29.624 29.700 0.032 0.000 0.759 559 E HN 0.402 nan 8.360 nan 0.000 0.447 560 T N 1.829 116.418 114.554 0.059 0.000 2.721 560 T HA -0.194 4.160 4.350 0.007 0.000 0.268 560 T C 1.904 176.680 174.700 0.127 0.000 1.038 560 T CA 0.998 63.151 62.100 0.088 0.000 1.145 560 T CB -0.219 68.651 68.868 0.003 0.000 0.858 560 T HN 0.084 nan 8.240 nan 0.000 0.459 561 L N 0.581 121.844 121.223 0.067 0.000 2.005 561 L HA -0.052 4.292 4.340 0.007 0.000 0.207 561 L C 3.118 180.044 176.870 0.093 0.000 1.072 561 L CA 1.231 56.113 54.840 0.070 0.000 0.744 561 L CB -0.819 41.262 42.059 0.037 0.000 0.895 561 L HN 0.240 nan 8.230 nan 0.000 0.433 562 A N -0.270 122.591 122.820 0.068 0.000 1.997 562 A HA -0.304 4.020 4.320 0.007 0.000 0.221 562 A C 2.243 179.861 177.584 0.056 0.000 1.172 562 A CA 2.275 54.343 52.037 0.052 0.000 0.645 562 A CB -0.555 18.468 19.000 0.038 0.000 0.813 562 A HN 0.561 nan 8.150 nan 0.000 0.454 563 E N -1.668 118.588 120.200 0.093 0.000 2.060 563 E HA -0.165 4.189 4.350 0.007 0.000 0.189 563 E C 1.723 178.318 176.600 -0.009 0.000 0.974 563 E CA 1.055 57.481 56.400 0.042 0.000 0.808 563 E CB -0.055 29.683 29.700 0.063 0.000 0.768 563 E HN 0.788 nan 8.360 nan 0.000 0.453 564 H N -0.540 118.537 119.070 0.012 0.000 2.520 564 H HA 0.297 4.857 4.556 0.007 0.000 0.279 564 H C 1.749 177.086 175.328 0.015 0.000 0.990 564 H CA 0.776 56.833 56.048 0.014 0.000 1.288 564 H CB -0.012 29.761 29.762 0.018 0.000 1.446 564 H HN 0.252 nan 8.280 nan 0.000 0.538 565 A N 1.699 124.601 122.820 0.137 0.000 1.940 565 A HA -0.177 4.147 4.320 0.007 0.000 0.221 565 A C -0.139 177.478 177.584 0.054 0.000 1.190 565 A CA 1.890 53.974 52.037 0.079 0.000 0.647 565 A CB -1.436 17.597 19.000 0.056 0.000 0.821 565 A HN 0.329 nan 8.150 nan 0.000 0.457 566 P HA -0.112 nan 4.420 nan 0.000 0.216 566 P C 1.101 178.414 177.300 0.022 0.000 1.150 566 P CA 1.096 64.210 63.100 0.022 0.000 0.843 566 P CB 0.051 31.756 31.700 0.008 0.000 0.787 567 L N -2.251 118.988 121.223 0.028 0.000 3.014 567 L HA 0.430 4.774 4.340 0.007 0.000 0.263 567 L C -0.351 176.548 176.870 0.049 0.000 1.207 567 L CA 0.139 54.996 54.840 0.028 0.000 1.017 567 L CB -0.035 42.032 42.059 0.013 0.000 1.360 567 L HN -0.262 nan 8.230 nan 0.000 0.560 568 Q N -0.730 119.106 119.800 0.061 0.000 2.487 568 Q HA 0.331 4.675 4.340 0.007 0.000 0.234 568 Q C -0.028 176.007 176.000 0.058 0.000 0.828 568 Q CA 0.564 56.408 55.803 0.069 0.000 0.907 568 Q CB 1.199 29.999 28.738 0.103 0.000 1.462 568 Q HN 0.234 nan 8.270 nan 0.000 0.442 569 S N 1.203 116.930 115.700 0.045 0.000 2.512 569 S HA 0.142 4.616 4.470 0.007 0.000 0.216 569 S C 0.435 175.052 174.600 0.030 0.000 1.006 569 S CA 0.012 58.233 58.200 0.035 0.000 0.915 569 S CB 0.202 63.419 63.200 0.029 0.000 0.824 569 S HN 0.554 nan 8.310 nan 0.000 0.497 570 D N 3.645 124.068 120.400 0.039 0.000 2.346 570 D HA 0.257 4.901 4.640 0.007 0.000 0.260 570 D C -1.691 174.620 176.300 0.020 0.000 1.252 570 D CA -2.104 51.922 54.000 0.043 0.000 0.895 570 D CB 1.209 42.053 40.800 0.073 0.000 1.097 570 D HN -0.008 nan 8.370 nan 0.000 0.489 571 P HA -0.203 nan 4.420 nan 0.000 0.217 571 P C 1.020 178.243 177.300 -0.128 0.000 1.151 571 P CA 1.226 64.261 63.100 -0.108 0.000 0.849 571 P CB 0.074 31.660 31.700 -0.190 0.000 0.787 572 H N -1.006 118.072 119.070 0.014 0.000 2.423 572 H HA -0.051 4.509 4.556 0.006 0.000 0.297 572 H C 1.859 177.187 175.328 0.000 0.000 1.075 572 H CA 1.086 57.137 56.048 0.005 0.000 1.342 572 H CB -0.219 29.546 29.762 0.006 0.000 1.395 572 H HN 0.208 nan 8.280 nan 0.000 0.530 573 E N 0.784 121.052 120.200 0.115 0.000 2.046 573 E HA -0.054 4.300 4.350 0.007 0.000 0.190 573 E C 2.702 179.324 176.600 0.036 0.000 0.982 573 E CA 0.136 56.581 56.400 0.074 0.000 0.800 573 E CB -0.331 29.412 29.700 0.073 0.000 0.756 573 E HN 0.388 nan 8.360 nan 0.000 0.449 574 L N 0.888 122.120 121.223 0.015 0.000 2.042 574 L HA -0.200 4.144 4.340 0.007 0.000 0.210 574 L C 2.533 179.383 176.870 -0.034 0.000 1.076 574 L CA 1.532 56.358 54.840 -0.023 0.000 0.749 574 L CB -0.865 41.186 42.059 -0.014 0.000 0.893 574 L HN 0.130 nan 8.230 nan 0.000 0.432 575 T N -0.079 114.465 114.554 -0.015 0.000 2.699 575 T HA -0.232 4.122 4.350 0.007 0.000 0.268 575 T C 1.997 176.697 174.700 0.000 0.000 1.036 575 T CA 1.425 63.518 62.100 -0.012 0.000 1.147 575 T CB -0.260 68.610 68.868 0.003 0.000 0.862 575 T HN 0.491 nan 8.240 nan 0.000 0.446 576 A N 1.391 124.221 122.820 0.017 0.000 1.877 576 A HA -0.069 4.255 4.320 0.007 0.000 0.216 576 A C 2.692 180.313 177.584 0.062 0.000 1.186 576 A CA 1.935 53.993 52.037 0.035 0.000 0.620 576 A CB -1.031 17.992 19.000 0.038 0.000 0.822 576 A HN 0.506 nan 8.150 nan 0.000 0.443 577 V N -2.295 117.612 119.914 -0.012 0.000 2.379 577 V HA -0.133 3.991 4.120 0.007 0.000 0.245 577 V C 2.146 178.179 176.094 -0.102 0.000 1.044 577 V CA 2.020 64.258 62.300 -0.104 0.000 1.036 577 V CB -1.285 30.311 31.823 -0.379 0.000 0.664 577 V HN 0.199 nan 8.190 nan 0.000 0.453 578 V N 0.744 120.605 119.914 -0.089 0.000 2.490 578 V HA -0.217 3.907 4.120 0.007 0.000 0.250 578 V C 2.961 179.043 176.094 -0.021 0.000 1.061 578 V CA 2.552 64.817 62.300 -0.058 0.000 1.064 578 V CB -1.065 30.729 31.823 -0.049 0.000 0.670 578 V HN 0.508 nan 8.190 nan 0.000 0.461 579 R N -0.303 120.197 120.500 0.001 0.000 2.066 579 R HA -0.107 4.237 4.340 0.007 0.000 0.232 579 R C 2.288 178.610 176.300 0.037 0.000 1.131 579 R CA 1.442 57.557 56.100 0.025 0.000 0.955 579 R CB -0.613 29.713 30.300 0.043 0.000 0.851 579 R HN 0.419 nan 8.270 nan 0.000 0.432 580 V N 1.305 121.245 119.914 0.045 0.000 2.287 580 V HA -0.293 3.831 4.120 0.007 0.000 0.248 580 V C 2.490 178.596 176.094 0.020 0.000 1.053 580 V CA 2.057 64.381 62.300 0.040 0.000 1.027 580 V CB -0.889 30.949 31.823 0.024 0.000 0.646 580 V HN 0.435 nan 8.190 nan 0.000 0.447 581 A N -0.409 122.413 122.820 0.003 0.000 1.986 581 A HA -0.153 4.171 4.320 0.007 0.000 0.220 581 A C 2.033 179.623 177.584 0.009 0.000 1.171 581 A CA 1.770 53.810 52.037 0.005 0.000 0.640 581 A CB -0.549 18.449 19.000 -0.003 0.000 0.811 581 A HN 0.561 nan 8.150 nan 0.000 0.451 582 L N -0.550 120.679 121.223 0.010 0.000 2.629 582 L HA 0.115 4.459 4.340 0.007 0.000 0.230 582 L C 2.339 179.226 176.870 0.027 0.000 1.151 582 L CA 0.146 54.993 54.840 0.011 0.000 0.924 582 L CB -0.403 41.657 42.059 0.003 0.000 1.137 582 L HN 0.455 nan 8.230 nan 0.000 0.457 583 G N 0.745 109.566 108.800 0.036 0.000 2.513 583 G HA2 -0.313 3.651 3.960 0.007 0.000 0.219 583 G HA3 -0.313 3.651 3.960 0.007 0.000 0.219 583 G C 1.744 176.677 174.900 0.055 0.000 1.160 583 G CA 0.742 45.874 45.100 0.054 0.000 0.767 583 G HN 0.324 nan 8.290 nan 0.000 0.571 584 R N 0.353 120.874 120.500 0.035 0.000 2.081 584 R HA 0.077 4.421 4.340 0.007 0.000 0.235 584 R C 3.053 179.369 176.300 0.027 0.000 1.131 584 R CA 1.253 57.371 56.100 0.031 0.000 0.960 584 R CB -0.338 29.971 30.300 0.015 0.000 0.856 584 R HN 0.372 nan 8.270 nan 0.000 0.436 585 A N 0.862 123.689 122.820 0.011 0.000 1.898 585 A HA -0.108 4.216 4.320 0.007 0.000 0.216 585 A C 2.137 179.715 177.584 -0.010 0.000 1.181 585 A CA 1.105 53.135 52.037 -0.013 0.000 0.620 585 A CB -0.447 18.536 19.000 -0.029 0.000 0.819 585 A HN 0.182 nan 8.150 nan 0.000 0.442 586 I N -0.395 120.194 120.570 0.032 0.000 2.208 586 I HA -0.245 3.929 4.170 0.007 0.000 0.245 586 I C 2.624 178.832 176.117 0.152 0.000 1.097 586 I CA 1.788 63.138 61.300 0.085 0.000 1.363 586 I CB -0.618 37.465 38.000 0.139 0.000 1.051 586 I HN 0.266 nan 8.210 nan 0.000 0.413 587 T N -0.011 114.644 114.554 0.168 0.000 2.652 587 T HA -0.210 4.143 4.350 0.007 0.000 0.267 587 T C 1.859 176.700 174.700 0.236 0.000 1.039 587 T CA 1.164 63.423 62.100 0.266 0.000 1.153 587 T CB -0.199 68.786 68.868 0.194 0.000 0.863 587 T HN 0.271 nan 8.240 nan 0.000 0.428 588 Q N 0.773 120.636 119.800 0.104 0.000 2.364 588 Q HA -0.061 4.283 4.340 0.007 0.000 0.209 588 Q C 2.206 178.171 176.000 -0.058 0.000 0.977 588 Q CA 0.963 56.795 55.803 0.049 0.000 0.885 588 Q CB -0.309 28.433 28.738 0.006 0.000 0.941 588 Q HN 0.650 nan 8.270 nan 0.000 0.464 589 Q N -0.947 118.757 119.800 -0.160 0.000 2.016 589 Q HA -0.158 4.186 4.340 0.007 0.000 0.200 589 Q C 1.029 176.662 176.000 -0.610 0.000 0.978 589 Q CA 1.346 56.874 55.803 -0.458 0.000 0.833 589 Q CB 0.010 28.347 28.738 -0.669 0.000 0.895 589 Q HN 0.453 nan 8.270 nan 0.000 0.427 590 W N -1.339 119.789 121.300 -0.287 0.000 3.197 590 W HA 0.189 4.852 4.660 0.006 0.000 0.274 590 W C -0.288 175.673 176.519 -0.931 0.000 1.297 590 W CA -0.560 56.411 57.345 -0.624 0.000 1.662 590 W CB 0.694 29.657 29.460 -0.828 0.000 1.106 590 W HN -0.002 nan 8.180 nan 0.000 0.663 591 F N 0.390 120.436 119.950 0.160 0.000 2.593 591 F HA 0.368 4.899 4.527 0.007 0.000 0.336 591 F C -2.471 173.356 175.800 0.045 0.000 1.491 591 F CA -3.048 55.014 58.000 0.103 0.000 1.114 591 F CB -0.277 38.784 39.000 0.102 0.000 1.468 591 F HN -0.416 nan 8.300 nan 0.000 0.579 592 P HA 0.204 nan 4.420 nan 0.000 0.266 592 P C 0.834 178.181 177.300 0.079 0.000 1.193 592 P CA 1.131 64.264 63.100 0.055 0.000 0.770 592 P CB 0.701 32.407 31.700 0.010 0.000 0.836 593 G N 2.168 110.998 108.800 0.049 0.000 2.601 593 G HA2 -0.253 3.711 3.960 0.007 0.000 0.252 593 G HA3 -0.253 3.711 3.960 0.007 0.000 0.252 593 G C -0.423 174.509 174.900 0.054 0.000 1.294 593 G CA -0.279 44.848 45.100 0.044 0.000 0.912 593 G HN 0.712 nan 8.290 nan 0.000 0.574 594 N N 1.271 119.998 118.700 0.045 0.000 2.682 594 N HA 0.350 5.094 4.740 0.007 0.000 0.252 594 N C -0.403 175.137 175.510 0.050 0.000 1.081 594 N CA -0.199 52.873 53.050 0.038 0.000 0.844 594 N CB 0.702 39.200 38.487 0.019 0.000 1.167 594 N HN 0.584 nan 8.380 nan 0.000 0.523 595 E N 0.302 120.538 120.200 0.060 0.000 2.493 595 E HA 0.223 4.577 4.350 0.007 0.000 0.243 595 E C -0.132 176.501 176.600 0.056 0.000 0.875 595 E CA -0.534 55.907 56.400 0.068 0.000 0.872 595 E CB 0.883 30.630 29.700 0.079 0.000 1.476 595 E HN 0.534 nan 8.360 nan 0.000 0.394 596 E N 0.499 120.730 120.200 0.052 0.000 2.349 596 E HA 0.228 4.582 4.350 0.007 0.000 0.262 596 E C -0.463 176.095 176.600 -0.070 0.000 1.088 596 E CA -0.678 55.740 56.400 0.030 0.000 0.899 596 E CB 0.934 30.651 29.700 0.027 0.000 1.044 596 E HN 0.068 nan 8.360 nan 0.000 0.420 597 V N 3.021 122.826 119.914 -0.182 0.000 2.277 597 V HA 0.118 4.242 4.120 0.007 0.000 0.269 597 V C 0.021 175.949 176.094 -0.278 0.000 1.036 597 V CA -0.560 61.457 62.300 -0.471 0.000 0.821 597 V CB 0.090 31.467 31.823 -0.743 0.000 1.052 597 V HN 0.526 nan 8.190 nan 0.000 0.462 598 Q N 4.002 123.741 119.800 -0.101 0.000 2.323 598 Q HA 0.528 4.872 4.340 0.007 0.000 0.257 598 Q C -0.287 175.756 176.000 0.073 0.000 1.022 598 Q CA -0.186 55.623 55.803 0.011 0.000 0.919 598 Q CB 1.509 30.288 28.738 0.067 0.000 1.220 598 Q HN 0.726 nan 8.270 nan 0.000 0.427 599 V N -0.358 119.575 119.914 0.033 0.000 3.130 599 V HA 0.602 4.726 4.120 0.007 0.000 0.310 599 V C -0.426 175.690 176.094 0.036 0.000 1.158 599 V CA -1.294 61.049 62.300 0.072 0.000 1.029 599 V CB 1.612 33.482 31.823 0.078 0.000 1.057 599 V HN 0.617 nan 8.190 nan 0.000 0.436 600 I N 2.005 122.595 120.570 0.033 0.000 2.474 600 I HA 0.632 4.806 4.170 0.007 0.000 0.287 600 I C 0.923 177.046 176.117 0.010 0.000 1.048 600 I CA 0.567 61.876 61.300 0.015 0.000 1.383 600 I CB 1.162 39.166 38.000 0.005 0.000 1.412 600 I HN 0.992 nan 8.210 nan 0.000 0.531 601 G N 6.292 115.096 108.800 0.006 0.000 2.519 601 G HA2 0.677 4.641 3.960 0.007 0.000 0.307 601 G HA3 0.677 4.641 3.960 0.007 0.000 0.307 601 G C -0.937 173.964 174.900 0.002 0.000 1.266 601 G CA -0.748 44.354 45.100 0.004 0.000 0.970 601 G HN 0.648 nan 8.290 nan 0.000 0.481 602 L N -0.696 120.527 121.223 0.000 0.000 2.352 602 L HA 0.766 5.110 4.340 0.007 0.000 0.269 602 L C -0.455 176.412 176.870 -0.004 0.000 1.034 602 L CA -1.011 53.827 54.840 -0.002 0.000 0.806 602 L CB 1.735 43.791 42.059 -0.006 0.000 1.244 602 L HN 0.400 nan 8.230 nan 0.000 0.447 603 D N 0.654 121.050 120.400 -0.005 0.000 2.382 603 D HA 0.124 4.768 4.640 0.007 0.000 0.245 603 D C 1.000 177.296 176.300 -0.008 0.000 1.120 603 D CA 0.013 54.010 54.000 -0.006 0.000 0.890 603 D CB 1.663 42.459 40.800 -0.006 0.000 1.201 603 D HN 0.729 nan 8.370 nan 0.000 0.433 604 T N 2.553 117.103 114.554 -0.006 0.000 2.778 604 T HA -0.193 4.161 4.350 0.007 0.000 0.269 604 T C 1.766 176.460 174.700 -0.009 0.000 1.050 604 T CA 1.466 63.562 62.100 -0.006 0.000 1.137 604 T CB -0.319 68.546 68.868 -0.005 0.000 0.860 604 T HN 0.554 nan 8.240 nan 0.000 0.468 605 A N 2.028 124.842 122.820 -0.010 0.000 1.858 605 A HA -0.039 4.285 4.320 0.007 0.000 0.216 605 A C 2.268 179.841 177.584 -0.017 0.000 1.190 605 A CA 1.121 53.151 52.037 -0.012 0.000 0.617 605 A CB -0.827 18.166 19.000 -0.011 0.000 0.827 605 A HN 0.340 nan 8.150 nan 0.000 0.443 606 L N 0.032 121.243 121.223 -0.019 0.000 1.997 606 L HA -0.260 4.084 4.340 0.007 0.000 0.216 606 L C 2.499 179.350 176.870 -0.031 0.000 1.074 606 L CA 2.463 57.286 54.840 -0.028 0.000 0.763 606 L CB -1.946 40.097 42.059 -0.027 0.000 0.890 606 L HN 0.563 nan 8.230 nan 0.000 0.434 607 E N -0.289 119.897 120.200 -0.023 0.000 2.048 607 E HA -0.278 4.076 4.350 0.007 0.000 0.202 607 E C 2.226 178.812 176.600 -0.022 0.000 1.021 607 E CA 1.740 58.127 56.400 -0.021 0.000 0.825 607 E CB -0.217 29.476 29.700 -0.012 0.000 0.756 607 E HN 0.499 nan 8.360 nan 0.000 0.454 608 R N 0.560 121.049 120.500 -0.018 0.000 2.083 608 R HA -0.127 4.217 4.340 0.007 0.000 0.237 608 R C 2.635 178.921 176.300 -0.023 0.000 1.137 608 R CA 1.156 57.246 56.100 -0.017 0.000 0.951 608 R CB -0.530 29.762 30.300 -0.013 0.000 0.851 608 R HN 0.172 nan 8.270 nan 0.000 0.434 609 L N 0.629 121.835 121.223 -0.027 0.000 2.013 609 L HA -0.241 4.103 4.340 0.007 0.000 0.212 609 L C 2.418 179.262 176.870 -0.044 0.000 1.073 609 L CA 1.464 56.283 54.840 -0.034 0.000 0.753 609 L CB -0.482 41.554 42.059 -0.038 0.000 0.890 609 L HN 0.213 nan 8.230 nan 0.000 0.432 610 L N -1.028 120.165 121.223 -0.050 0.000 2.109 610 L HA -0.170 4.174 4.340 0.007 0.000 0.207 610 L C 2.479 179.320 176.870 -0.049 0.000 1.086 610 L CA 0.721 55.523 54.840 -0.063 0.000 0.760 610 L CB -0.330 41.686 42.059 -0.072 0.000 0.910 610 L HN 0.237 nan 8.230 nan 0.000 0.437 611 L N -0.042 121.160 121.223 -0.035 0.000 2.012 611 L HA -0.251 4.093 4.340 0.007 0.000 0.210 611 L C 2.893 179.748 176.870 -0.024 0.000 1.073 611 L CA 1.695 56.520 54.840 -0.025 0.000 0.748 611 L CB -0.663 41.387 42.059 -0.015 0.000 0.891 611 L HN 0.467 nan 8.230 nan 0.000 0.431 612 Q N -0.096 119.690 119.800 -0.024 0.000 2.224 612 Q HA -0.134 4.210 4.340 0.007 0.000 0.203 612 Q C 2.132 178.116 176.000 -0.027 0.000 0.970 612 Q CA 1.306 57.097 55.803 -0.021 0.000 0.865 612 Q CB -0.356 28.371 28.738 -0.019 0.000 0.922 612 Q HN 0.437 nan 8.270 nan 0.000 0.445 613 A N 1.663 124.461 122.820 -0.037 0.000 1.972 613 A HA -0.068 4.256 4.320 0.007 0.000 0.219 613 A C 2.144 179.702 177.584 -0.043 0.000 1.169 613 A CA 0.848 52.858 52.037 -0.045 0.000 0.635 613 A CB -0.580 18.382 19.000 -0.065 0.000 0.810 613 A HN 0.373 nan 8.150 nan 0.000 0.446 614 L N -1.223 119.976 121.223 -0.040 0.000 2.046 614 L HA -0.227 4.117 4.340 0.007 0.000 0.208 614 L C 2.749 179.604 176.870 -0.026 0.000 1.077 614 L CA 1.358 56.176 54.840 -0.036 0.000 0.747 614 L CB -0.357 41.683 42.059 -0.031 0.000 0.896 614 L HN 0.317 nan 8.230 nan 0.000 0.432 615 Q N -0.214 119.575 119.800 -0.020 0.000 2.297 615 Q HA -0.093 4.251 4.340 0.007 0.000 0.208 615 Q C 1.513 177.504 176.000 -0.015 0.000 0.981 615 Q CA 1.215 57.010 55.803 -0.013 0.000 0.876 615 Q CB -0.370 28.362 28.738 -0.010 0.000 0.921 615 Q HN 0.417 nan 8.270 nan 0.000 0.446 616 G N -0.165 108.623 108.800 -0.020 0.000 3.882 616 G HA2 0.411 4.375 3.960 0.007 0.000 0.283 616 G HA3 0.411 4.375 3.960 0.007 0.000 0.283 616 G C 0.308 175.194 174.900 -0.023 0.000 1.283 616 G CA -0.049 45.039 45.100 -0.019 0.000 1.402 616 G HN 0.326 nan 8.290 nan 0.000 0.618 617 G N -0.422 108.365 108.800 -0.022 0.000 2.469 617 G HA2 0.421 4.385 3.960 0.007 0.000 0.229 617 G HA3 0.421 4.385 3.960 0.007 0.000 0.229 617 G C 1.303 176.189 174.900 -0.023 0.000 1.222 617 G CA 0.498 45.583 45.100 -0.025 0.000 0.861 617 G HN 1.495 nan 8.290 nan 0.000 0.538 618 G N -0.186 108.597 108.800 -0.028 0.000 2.221 618 G HA2 0.269 4.233 3.960 0.007 0.000 0.265 618 G HA3 0.269 4.233 3.960 0.007 0.000 0.265 618 G C 0.581 175.471 174.900 -0.016 0.000 1.041 618 G CA 0.654 45.743 45.100 -0.019 0.000 0.807 618 G HN 1.999 nan 8.290 nan 0.000 0.502 619 G N -0.600 108.184 108.800 -0.027 0.000 2.782 619 G HA2 0.668 4.632 3.960 0.007 0.000 0.280 619 G HA3 0.668 4.632 3.960 0.007 0.000 0.280 619 G C -0.781 174.091 174.900 -0.047 0.000 1.526 619 G CA -0.788 44.295 45.100 -0.028 0.000 1.083 619 G HN 0.643 nan 8.290 nan 0.000 0.552 620 L N 1.747 122.944 121.223 -0.044 0.000 2.301 620 L HA 0.447 4.791 4.340 0.007 0.000 0.278 620 L C 0.444 177.281 176.870 -0.054 0.000 1.022 620 L CA -0.750 54.039 54.840 -0.084 0.000 0.854 620 L CB 1.506 43.512 42.059 -0.087 0.000 1.226 620 L HN 0.597 nan 8.230 nan 0.000 0.429 621 E N 4.571 124.734 120.200 -0.061 0.000 2.413 621 E HA 0.082 4.436 4.350 0.007 0.000 0.263 621 E C -1.257 175.327 176.600 -0.026 0.000 1.015 621 E CA -1.147 55.231 56.400 -0.036 0.000 0.916 621 E CB 0.994 30.673 29.700 -0.036 0.000 0.947 621 E HN 0.349 nan 8.360 nan 0.000 0.440 622 P HA -0.128 nan 4.420 nan 0.000 0.221 622 P C 0.993 178.300 177.300 0.011 0.000 1.145 622 P CA 1.129 64.239 63.100 0.016 0.000 0.795 622 P CB 0.075 31.786 31.700 0.018 0.000 0.775 623 G N 1.054 109.851 108.800 -0.006 0.000 2.701 623 G HA2 -0.248 3.716 3.960 0.007 0.000 0.215 623 G HA3 -0.248 3.716 3.960 0.007 0.000 0.215 623 G C 1.498 176.391 174.900 -0.011 0.000 1.297 623 G CA 1.033 46.127 45.100 -0.009 0.000 0.807 623 G HN 0.238 nan 8.290 nan 0.000 0.608 624 L N 1.072 122.272 121.223 -0.038 0.000 2.012 624 L HA -0.066 4.278 4.340 0.007 0.000 0.210 624 L C 3.408 180.258 176.870 -0.033 0.000 1.073 624 L CA 1.108 55.915 54.840 -0.055 0.000 0.748 624 L CB -0.948 41.045 42.059 -0.110 0.000 0.891 624 L HN 0.354 nan 8.230 nan 0.000 0.431 625 A N 0.967 123.760 122.820 -0.044 0.000 1.901 625 A HA -0.392 3.932 4.320 0.007 0.000 0.227 625 A C 2.000 179.731 177.584 0.245 0.000 1.551 625 A CA 2.726 54.839 52.037 0.127 0.000 0.769 625 A CB -1.233 17.871 19.000 0.174 0.000 0.845 625 A HN 0.531 nan 8.150 nan 0.000 0.481 626 D N -1.028 119.458 120.400 0.143 0.000 2.182 626 D HA -0.142 4.502 4.640 0.007 0.000 0.201 626 D C 2.183 178.531 176.300 0.080 0.000 0.986 626 D CA 1.465 55.526 54.000 0.102 0.000 0.847 626 D CB -0.287 40.550 40.800 0.062 0.000 0.942 626 D HN 0.546 nan 8.370 nan 0.000 0.467 627 R N 0.393 120.931 120.500 0.062 0.000 2.061 627 R HA -0.030 4.314 4.340 0.007 0.000 0.230 627 R C 2.708 179.041 176.300 0.054 0.000 1.140 627 R CA 0.613 56.737 56.100 0.041 0.000 0.940 627 R CB -0.508 29.803 30.300 0.018 0.000 0.839 627 R HN 0.138 nan 8.270 nan 0.000 0.429 628 L N 0.966 122.231 121.223 0.070 0.000 1.963 628 L HA -0.273 4.071 4.340 0.007 0.000 0.220 628 L C 2.519 179.458 176.870 0.115 0.000 1.076 628 L CA 1.547 56.441 54.840 0.090 0.000 0.772 628 L CB -0.813 41.313 42.059 0.111 0.000 0.892 628 L HN 0.235 nan 8.230 nan 0.000 0.435 629 L N -0.605 120.722 121.223 0.173 0.000 2.171 629 L HA -0.335 4.009 4.340 0.007 0.000 0.216 629 L C 2.602 179.501 176.870 0.048 0.000 1.084 629 L CA 1.454 56.353 54.840 0.098 0.000 0.771 629 L CB -0.740 41.358 42.059 0.065 0.000 0.890 629 L HN 0.403 nan 8.230 nan 0.000 0.437 630 A N -0.875 121.974 122.820 0.048 0.000 1.881 630 A HA -0.104 4.220 4.320 0.007 0.000 0.210 630 A C 2.120 179.719 177.584 0.025 0.000 1.239 630 A CA 0.520 52.575 52.037 0.029 0.000 0.629 630 A CB -0.386 18.630 19.000 0.026 0.000 0.906 630 A HN 0.370 nan 8.150 nan 0.000 0.460 631 Q N -0.198 119.619 119.800 0.028 0.000 2.173 631 Q HA -0.186 4.158 4.340 0.007 0.000 0.208 631 Q C 2.077 178.089 176.000 0.020 0.000 0.989 631 Q CA 2.138 57.954 55.803 0.021 0.000 0.872 631 Q CB -0.640 28.109 28.738 0.020 0.000 0.909 631 Q HN 0.659 nan 8.270 nan 0.000 0.420 632 T N 1.088 115.659 114.554 0.028 0.000 2.701 632 T HA -0.177 4.177 4.350 0.007 0.000 0.263 632 T C 1.775 176.482 174.700 0.012 0.000 1.040 632 T CA 1.305 63.419 62.100 0.023 0.000 1.147 632 T CB -0.245 68.645 68.868 0.037 0.000 0.865 632 T HN 0.328 nan 8.240 nan 0.000 0.426 633 Q N 0.683 120.490 119.800 0.012 0.000 2.197 633 Q HA -0.185 4.159 4.340 0.007 0.000 0.207 633 Q C 2.330 178.333 176.000 0.006 0.000 0.984 633 Q CA 1.357 57.163 55.803 0.005 0.000 0.869 633 Q CB -0.212 28.529 28.738 0.005 0.000 0.906 633 Q HN 0.660 nan 8.270 nan 0.000 0.426 634 E N 0.566 120.771 120.200 0.008 0.000 2.031 634 E HA -0.187 4.167 4.350 0.007 0.000 0.193 634 E C 2.069 178.673 176.600 0.006 0.000 0.994 634 E CA 0.991 57.396 56.400 0.007 0.000 0.800 634 E CB -0.192 29.513 29.700 0.008 0.000 0.752 634 E HN 0.362 nan 8.360 nan 0.000 0.447 635 A N 1.944 124.768 122.820 0.007 0.000 1.883 635 A HA -0.178 4.146 4.320 0.007 0.000 0.217 635 A C 2.194 179.780 177.584 0.003 0.000 1.186 635 A CA 0.993 53.034 52.037 0.006 0.000 0.624 635 A CB -0.643 18.360 19.000 0.006 0.000 0.822 635 A HN 0.213 nan 8.150 nan 0.000 0.444 636 L N 0.170 121.393 121.223 -0.000 0.000 2.127 636 L HA -0.130 4.214 4.340 0.007 0.000 0.211 636 L C 2.331 179.201 176.870 0.000 0.000 1.089 636 L CA 2.499 57.336 54.840 -0.005 0.000 0.757 636 L CB -1.131 40.921 42.059 -0.010 0.000 0.899 636 L HN 0.391 nan 8.230 nan 0.000 0.434 637 S N -0.836 114.866 115.700 0.003 0.000 2.395 637 S HA -0.033 4.440 4.470 0.007 0.000 0.225 637 S C 1.894 176.498 174.600 0.008 0.000 1.027 637 S CA 0.349 58.553 58.200 0.006 0.000 0.965 637 S CB 0.023 63.226 63.200 0.006 0.000 0.812 637 S HN 0.415 nan 8.310 nan 0.000 0.482 638 R N 1.145 121.649 120.500 0.008 0.000 2.083 638 R HA -0.085 4.259 4.340 0.007 0.000 0.237 638 R C 2.549 178.857 176.300 0.013 0.000 1.137 638 R CA 1.217 57.323 56.100 0.009 0.000 0.951 638 R CB -0.328 29.977 30.300 0.009 0.000 0.851 638 R HN 0.397 nan 8.270 nan 0.000 0.434 639 Q N 0.421 120.230 119.800 0.014 0.000 2.002 639 Q HA -0.237 4.107 4.340 0.007 0.000 0.204 639 Q C 1.998 178.012 176.000 0.023 0.000 0.988 639 Q CA 1.658 57.474 55.803 0.021 0.000 0.843 639 Q CB -0.282 28.466 28.738 0.018 0.000 0.908 639 Q HN 0.466 nan 8.270 nan 0.000 0.420 640 E N 0.125 120.335 120.200 0.017 0.000 2.153 640 E HA -0.146 4.208 4.350 0.007 0.000 0.194 640 E C 1.991 178.602 176.600 0.017 0.000 0.988 640 E CA 0.658 57.070 56.400 0.019 0.000 0.811 640 E CB -0.048 29.661 29.700 0.015 0.000 0.746 640 E HN 0.252 nan 8.360 nan 0.000 0.466 641 M N 0.097 119.705 119.600 0.014 0.000 2.296 641 M HA -0.105 4.379 4.480 0.007 0.000 0.265 641 M C 1.637 177.945 176.300 0.014 0.000 1.064 641 M CA 1.037 56.344 55.300 0.011 0.000 1.109 641 M CB 0.193 32.798 32.600 0.009 0.000 1.396 641 M HN 0.198 nan 8.290 nan 0.000 0.430 642 L N -0.933 120.301 121.223 0.018 0.000 2.209 642 L HA 0.147 4.491 4.340 0.007 0.000 0.207 642 L C 1.358 178.244 176.870 0.027 0.000 1.094 642 L CA 0.836 55.689 54.840 0.021 0.000 0.790 642 L CB -0.088 41.985 42.059 0.024 0.000 0.932 642 L HN 0.566 nan 8.230 nan 0.000 0.447 643 G N -0.399 108.420 108.800 0.032 0.000 2.145 643 G HA2 -0.074 3.890 3.960 0.007 0.000 0.176 643 G HA3 -0.074 3.890 3.960 0.007 0.000 0.176 643 G C 0.021 174.955 174.900 0.057 0.000 1.013 643 G CA -0.168 44.955 45.100 0.038 0.000 0.689 643 G HN 0.490 nan 8.290 nan 0.000 0.506 644 A N -0.263 122.595 122.820 0.063 0.000 2.322 644 A HA 0.963 5.287 4.320 0.007 0.000 0.327 644 A C -2.323 175.313 177.584 0.086 0.000 1.134 644 A CA -1.656 50.438 52.037 0.096 0.000 0.831 644 A CB 1.072 20.134 19.000 0.104 0.000 1.288 644 A HN 0.092 nan 8.150 nan 0.000 0.472 645 P HA 0.147 nan 4.420 nan 0.000 0.264 645 P C -2.291 174.992 177.300 -0.030 0.000 1.183 645 P CA -0.433 62.685 63.100 0.030 0.000 0.763 645 P CB 0.006 31.693 31.700 -0.022 0.000 0.807 646 P HA 0.011 nan 4.420 nan 0.000 0.269 646 P C -0.709 176.464 177.300 -0.213 0.000 1.601 646 P CA 0.473 63.494 63.100 -0.132 0.000 0.831 646 P CB -0.040 31.575 31.700 -0.141 0.000 1.688 647 V N 1.143 120.954 119.914 -0.172 0.000 2.439 647 V HA 0.260 4.384 4.120 0.007 0.000 0.282 647 V C 0.142 176.206 176.094 -0.051 0.000 1.039 647 V CA -0.777 61.417 62.300 -0.175 0.000 0.913 647 V CB 1.703 33.458 31.823 -0.114 0.000 0.983 647 V HN -0.023 nan 8.190 nan 0.000 0.460 648 L N 6.561 127.744 121.223 -0.067 0.000 2.295 648 L HA 0.601 4.945 4.340 0.007 0.000 0.281 648 L C -0.756 176.110 176.870 -0.007 0.000 1.018 648 L CA -0.262 54.564 54.840 -0.025 0.000 0.841 648 L CB 1.142 43.183 42.059 -0.030 0.000 1.218 648 L HN 0.611 nan 8.230 nan 0.000 0.424 649 L N 7.096 128.329 121.223 0.017 0.000 2.305 649 L HA 0.755 5.099 4.340 0.007 0.000 0.281 649 L C -0.305 176.575 176.870 0.016 0.000 1.085 649 L CA 0.130 54.986 54.840 0.027 0.000 0.813 649 L CB 1.301 43.380 42.059 0.032 0.000 1.157 649 L HN 0.604 nan 8.230 nan 0.000 0.436 650 V N 2.137 122.062 119.914 0.019 0.000 3.202 650 V HA 0.592 4.716 4.120 0.007 0.000 0.306 650 V C -0.478 175.632 176.094 0.028 0.000 1.283 650 V CA -1.205 61.104 62.300 0.014 0.000 1.065 650 V CB 1.611 33.435 31.823 0.001 0.000 1.079 650 V HN 0.904 nan 8.190 nan 0.000 0.448 651 N N 0.421 119.136 118.700 0.024 0.000 2.412 651 N HA 0.033 4.777 4.740 0.007 0.000 0.254 651 N C 0.855 176.403 175.510 0.063 0.000 1.232 651 N CA 1.140 54.218 53.050 0.046 0.000 0.880 651 N CB 0.436 38.941 38.487 0.030 0.000 1.076 651 N HN 1.022 nan 8.380 nan 0.000 0.458 652 H N 3.606 122.678 119.070 0.004 0.000 2.261 652 H HA -0.222 4.338 4.556 0.007 0.000 0.290 652 H C 1.711 177.042 175.328 0.004 0.000 1.081 652 H CA 3.046 59.098 56.048 0.007 0.000 1.196 652 H CB -0.549 29.218 29.762 0.009 0.000 1.350 652 H HN 0.759 nan 8.280 nan 0.000 0.498 653 A N -0.006 122.833 122.820 0.032 0.000 2.194 653 A HA -0.125 4.199 4.320 0.007 0.000 0.220 653 A C 2.494 180.036 177.584 -0.071 0.000 1.162 653 A CA 1.618 53.635 52.037 -0.035 0.000 0.674 653 A CB -0.702 18.319 19.000 0.035 0.000 0.789 653 A HN 0.499 nan 8.150 nan 0.000 0.470 654 L N -2.177 119.008 121.223 -0.063 0.000 2.185 654 L HA -0.015 4.329 4.340 0.007 0.000 0.198 654 L C 2.621 179.446 176.870 -0.075 0.000 1.079 654 L CA 0.634 55.439 54.840 -0.059 0.000 0.780 654 L CB -0.529 41.508 42.059 -0.037 0.000 0.955 654 L HN 0.375 nan 8.230 nan 0.000 0.462 655 R N 0.562 121.013 120.500 -0.081 0.000 2.270 655 R HA -0.276 4.068 4.340 0.007 0.000 0.260 655 R C -0.467 175.791 176.300 -0.071 0.000 1.127 655 R CA 2.739 58.794 56.100 -0.075 0.000 0.969 655 R CB -1.902 28.340 30.300 -0.097 0.000 0.918 655 R HN 0.243 nan 8.270 nan 0.000 0.455 656 P HA -0.154 nan 4.420 nan 0.000 0.214 656 P C 1.540 178.812 177.300 -0.046 0.000 1.163 656 P CA 1.086 64.144 63.100 -0.069 0.000 0.883 656 P CB -0.211 31.435 31.700 -0.089 0.000 0.788 657 L N -1.061 120.132 121.223 -0.051 0.000 2.056 657 L HA -0.084 4.260 4.340 0.007 0.000 0.207 657 L C 2.127 179.007 176.870 0.017 0.000 1.078 657 L CA 1.685 56.507 54.840 -0.031 0.000 0.749 657 L CB -1.217 40.809 42.059 -0.056 0.000 0.901 657 L HN -0.125 nan 8.230 nan 0.000 0.433 658 L N -1.554 119.672 121.223 0.005 0.000 2.362 658 L HA -0.109 4.235 4.340 0.007 0.000 0.219 658 L C 2.482 179.401 176.870 0.082 0.000 1.134 658 L CA 0.906 55.776 54.840 0.050 0.000 0.807 658 L CB -0.545 41.521 42.059 0.012 0.000 0.927 658 L HN 0.304 nan 8.230 nan 0.000 0.447 659 S N 0.158 115.881 115.700 0.039 0.000 2.341 659 S HA -0.071 4.403 4.470 0.007 0.000 0.216 659 S C 2.107 176.729 174.600 0.037 0.000 1.034 659 S CA 0.573 58.786 58.200 0.022 0.000 0.964 659 S CB 0.074 63.274 63.200 0.000 0.000 0.882 659 S HN 0.327 nan 8.310 nan 0.000 0.469 660 R N -0.338 120.189 120.500 0.044 0.000 2.119 660 R HA -0.138 4.206 4.340 0.007 0.000 0.246 660 R C 2.101 178.439 176.300 0.063 0.000 1.146 660 R CA 1.981 58.108 56.100 0.043 0.000 0.962 660 R CB -0.684 29.639 30.300 0.038 0.000 0.863 660 R HN 0.498 nan 8.270 nan 0.000 0.442 661 F N 1.354 121.284 119.950 -0.033 0.000 2.053 661 F HA -0.043 4.489 4.527 0.008 0.000 0.292 661 F C 2.027 177.810 175.800 -0.027 0.000 1.125 661 F CA 1.303 59.286 58.000 -0.028 0.000 1.193 661 F CB -0.250 38.733 39.000 -0.029 0.000 0.996 661 F HN -0.166 nan 8.300 nan 0.000 0.470 662 L N 0.235 121.528 121.223 0.117 0.000 2.191 662 L HA -0.156 4.188 4.340 0.007 0.000 0.212 662 L C 2.468 179.281 176.870 -0.096 0.000 1.103 662 L CA 1.108 55.944 54.840 -0.008 0.000 0.769 662 L CB -0.650 41.472 42.059 0.106 0.000 0.908 662 L HN 0.154 nan 8.230 nan 0.000 0.438 663 R N -0.259 120.197 120.500 -0.073 0.000 2.119 663 R HA -0.072 4.272 4.340 0.007 0.000 0.222 663 R C 2.272 178.511 176.300 -0.102 0.000 1.088 663 R CA 0.441 56.495 56.100 -0.077 0.000 0.984 663 R CB -0.305 29.964 30.300 -0.052 0.000 0.884 663 R HN 0.270 nan 8.270 nan 0.000 0.447 664 R N 0.690 121.112 120.500 -0.131 0.000 2.211 664 R HA -0.116 4.228 4.340 0.007 0.000 0.240 664 R C 1.195 177.413 176.300 -0.137 0.000 1.144 664 R CA 1.694 57.714 56.100 -0.132 0.000 0.992 664 R CB 0.140 30.345 30.300 -0.158 0.000 0.869 664 R HN 0.102 nan 8.270 nan 0.000 0.462 665 S N -0.552 115.049 115.700 -0.165 0.000 2.566 665 S HA 0.218 4.692 4.470 0.007 0.000 0.234 665 S C 0.444 174.991 174.600 -0.089 0.000 1.075 665 S CA -0.083 58.038 58.200 -0.132 0.000 0.926 665 S CB 0.640 63.737 63.200 -0.172 0.000 0.811 665 S HN 0.147 nan 8.310 nan 0.000 0.518 666 L N 3.646 124.817 121.223 -0.087 0.000 2.504 666 L HA 0.329 4.672 4.340 0.007 0.000 0.249 666 L C -1.931 174.904 176.870 -0.060 0.000 1.120 666 L CA -1.624 53.181 54.840 -0.060 0.000 0.997 666 L CB 0.981 43.009 42.059 -0.051 0.000 1.349 666 L HN 0.066 nan 8.230 nan 0.000 0.439 667 P HA -0.182 nan 4.420 nan 0.000 0.225 667 P C 0.852 178.127 177.300 -0.042 0.000 1.148 667 P CA 1.124 64.192 63.100 -0.052 0.000 0.779 667 P CB 0.428 32.096 31.700 -0.053 0.000 0.780 668 Q N -0.926 118.853 119.800 -0.036 0.000 2.435 668 Q HA 0.093 4.437 4.340 0.007 0.000 0.207 668 Q C 1.180 177.119 176.000 -0.102 0.000 0.956 668 Q CA 0.030 55.811 55.803 -0.036 0.000 0.917 668 Q CB -0.002 28.729 28.738 -0.012 0.000 0.997 668 Q HN 0.357 nan 8.270 nan 0.000 0.497 669 L N 1.339 122.499 121.223 -0.105 0.000 2.439 669 L HA 0.156 4.500 4.340 0.007 0.000 0.269 669 L C -0.604 176.138 176.870 -0.214 0.000 1.179 669 L CA -0.196 54.558 54.840 -0.144 0.000 0.828 669 L CB 0.946 42.950 42.059 -0.092 0.000 1.106 669 L HN -0.106 nan 8.230 nan 0.000 0.467 670 V N 4.648 124.378 119.914 -0.307 0.000 2.443 670 V HA 0.244 4.368 4.120 0.007 0.000 0.293 670 V C -0.203 175.746 176.094 -0.242 0.000 1.021 670 V CA -0.629 61.430 62.300 -0.400 0.000 0.848 670 V CB 1.794 33.075 31.823 -0.904 0.000 0.998 670 V HN 0.422 nan 8.190 nan 0.000 0.424 671 V N 6.597 126.426 119.914 -0.141 0.000 2.259 671 V HA 0.370 4.494 4.120 0.007 0.000 0.267 671 V C -0.152 175.915 176.094 -0.045 0.000 1.051 671 V CA -0.352 61.903 62.300 -0.076 0.000 0.830 671 V CB 0.901 32.699 31.823 -0.041 0.000 1.080 671 V HN 0.537 nan 8.190 nan 0.000 0.467 672 L N 4.071 125.276 121.223 -0.030 0.000 2.379 672 L HA 0.574 4.918 4.340 0.007 0.000 0.269 672 L C 0.736 177.628 176.870 0.037 0.000 1.084 672 L CA 0.618 55.473 54.840 0.025 0.000 0.802 672 L CB 1.896 43.997 42.059 0.070 0.000 1.175 672 L HN 0.741 nan 8.230 nan 0.000 0.448 673 S N 0.776 116.513 115.700 0.061 0.000 2.654 673 S HA 0.293 4.767 4.470 0.007 0.000 0.283 673 S C 0.887 175.544 174.600 0.096 0.000 1.180 673 S CA -0.391 57.858 58.200 0.081 0.000 1.021 673 S CB 0.942 64.225 63.200 0.137 0.000 1.018 673 S HN 0.634 nan 8.310 nan 0.000 0.532 674 N N 1.897 120.651 118.700 0.089 0.000 2.381 674 N HA -0.074 4.670 4.740 0.007 0.000 0.182 674 N C 1.160 176.705 175.510 0.059 0.000 1.025 674 N CA 1.009 54.096 53.050 0.062 0.000 0.888 674 N CB -0.803 37.711 38.487 0.045 0.000 0.965 674 N HN 0.679 nan 8.380 nan 0.000 0.438 675 L N -0.571 120.704 121.223 0.087 0.000 2.599 675 L HA 0.178 4.522 4.340 0.007 0.000 0.230 675 L C 1.500 178.404 176.870 0.057 0.000 1.141 675 L CA 0.437 55.299 54.840 0.038 0.000 0.877 675 L CB -0.124 41.901 42.059 -0.056 0.000 1.009 675 L HN 0.151 nan 8.230 nan 0.000 0.447 676 E N -0.406 119.847 120.200 0.088 0.000 2.290 676 E HA 0.146 4.500 4.350 0.007 0.000 0.197 676 E C 0.493 177.143 176.600 0.084 0.000 0.948 676 E CA -0.169 56.285 56.400 0.089 0.000 0.895 676 E CB 0.525 30.291 29.700 0.110 0.000 0.865 676 E HN 0.280 nan 8.360 nan 0.000 0.486 677 L N 2.062 123.332 121.223 0.079 0.000 2.410 677 L HA 0.085 4.429 4.340 0.007 0.000 0.273 677 L C -0.063 176.828 176.870 0.035 0.000 1.152 677 L CA -0.274 54.608 54.840 0.071 0.000 0.855 677 L CB 0.967 43.050 42.059 0.040 0.000 1.129 677 L HN -0.008 nan 8.230 nan 0.000 0.463 678 S N 1.730 117.449 115.700 0.032 0.000 2.509 678 S HA -0.037 4.437 4.470 0.007 0.000 0.287 678 S C 0.794 175.381 174.600 -0.022 0.000 1.248 678 S CA -0.583 57.621 58.200 0.007 0.000 1.089 678 S CB 0.405 63.610 63.200 0.008 0.000 0.900 678 S HN 0.695 nan 8.310 nan 0.000 0.496 679 D N 2.720 123.106 120.400 -0.022 0.000 2.384 679 D HA -0.178 4.466 4.640 0.007 0.000 0.222 679 D C 0.995 177.259 176.300 -0.060 0.000 0.976 679 D CA 0.539 54.518 54.000 -0.034 0.000 0.915 679 D CB -0.359 40.428 40.800 -0.022 0.000 0.896 679 D HN 0.611 nan 8.370 nan 0.000 0.523 680 N N 0.395 119.053 118.700 -0.071 0.000 2.362 680 N HA -0.061 4.683 4.740 0.007 0.000 0.204 680 N C -0.280 175.114 175.510 -0.193 0.000 1.166 680 N CA -0.187 52.798 53.050 -0.108 0.000 0.831 680 N CB 0.160 38.601 38.487 -0.077 0.000 1.008 680 N HN -0.005 nan 8.380 nan 0.000 0.472 681 R N 0.497 120.885 120.500 -0.186 0.000 2.711 681 R HA 0.279 4.623 4.340 0.007 0.000 0.284 681 R C -0.592 175.564 176.300 -0.239 0.000 0.968 681 R CA -0.633 55.323 56.100 -0.241 0.000 0.924 681 R CB 0.887 31.099 30.300 -0.147 0.000 1.162 681 R HN 0.264 nan 8.270 nan 0.000 0.465 682 H N 2.635 121.667 119.070 -0.063 0.000 2.911 682 H HA 0.211 4.771 4.556 0.006 0.000 0.273 682 H C 0.348 175.619 175.328 -0.095 0.000 1.157 682 H CA -0.424 55.587 56.048 -0.062 0.000 1.402 682 H CB 0.239 29.973 29.762 -0.047 0.000 1.463 682 H HN 0.219 nan 8.280 nan 0.000 0.475 683 I N 3.161 123.738 120.570 0.011 0.000 2.720 683 I HA 0.157 4.331 4.170 0.007 0.000 0.287 683 I C 0.782 176.881 176.117 -0.031 0.000 1.090 683 I CA 0.033 61.300 61.300 -0.055 0.000 1.384 683 I CB 0.528 38.496 38.000 -0.053 0.000 1.420 683 I HN 0.398 nan 8.210 nan 0.000 0.575 684 R N 4.779 125.248 120.500 -0.051 0.000 3.107 684 R HA 0.292 4.635 4.340 0.007 0.000 0.251 684 R C -0.966 175.320 176.300 -0.022 0.000 1.818 684 R CA -0.534 55.549 56.100 -0.029 0.000 1.228 684 R CB 0.975 31.261 30.300 -0.024 0.000 1.459 684 R HN 0.569 nan 8.270 nan 0.000 0.520 685 M N 2.732 122.323 119.600 -0.015 0.000 2.427 685 M HA -0.003 4.481 4.480 0.007 0.000 0.345 685 M C 0.442 176.742 176.300 -0.001 0.000 1.653 685 M CA 1.082 56.379 55.300 -0.006 0.000 1.138 685 M CB 0.502 33.099 32.600 -0.004 0.000 1.995 685 M HN 0.580 nan 8.290 nan 0.000 0.459 686 T N 1.566 116.124 114.554 0.006 0.000 3.174 686 T HA 0.675 5.029 4.350 0.007 0.000 0.269 686 T C -0.113 174.594 174.700 0.011 0.000 1.017 686 T CA -0.061 62.044 62.100 0.010 0.000 0.899 686 T CB 0.048 68.926 68.868 0.016 0.000 1.077 686 T HN 0.733 nan 8.240 nan 0.000 0.552 687 A N 0.462 123.288 122.820 0.009 0.000 2.562 687 A HA 0.605 4.928 4.320 0.007 0.000 0.305 687 A C -0.348 177.240 177.584 0.006 0.000 1.059 687 A CA -0.785 51.257 52.037 0.008 0.000 0.835 687 A CB 0.698 19.705 19.000 0.011 0.000 1.299 687 A HN 0.197 nan 8.150 nan 0.000 0.392 688 T N 1.703 116.260 114.554 0.005 0.000 2.919 688 T HA 0.888 5.242 4.350 0.007 0.000 0.282 688 T C 0.066 174.768 174.700 0.004 0.000 1.020 688 T CA -0.405 61.697 62.100 0.003 0.000 0.994 688 T CB 1.088 69.957 68.868 0.002 0.000 1.180 688 T HN 0.621 nan 8.240 nan 0.000 0.566 689 I N 0.000 120.571 120.570 0.002 0.000 2.984 689 I HA 0.000 4.174 4.170 0.007 0.000 0.288 689 I CA 0.000 61.302 61.300 0.003 0.000 1.566 689 I CB 0.000 38.004 38.000 0.006 0.000 1.214 689 I HN 0.000 nan 8.210 nan 0.000 0.494