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 1f6a_1_D DATA FIRST_RESID 329 DATA SEQUENCE CDSNPRGVSA YLSRPSPFDL FIRKSPTITc LVVDLAPSKG TVNLTWSRAS DATA SEQUENCE GKPVNHSTRK EEKQRNGTLT VTSTLPVGTR DWIEGETYQc RVTHPHLPRA DATA SEQUENCE LMRSTTKTSG PRAAPEVYAF ATPEWPGSRD KRTLAcLIQN FMPEDISVQW DATA SEQUENCE LHNEVQLPDA RHSTTQPRKT KGSGFFVFSR LEVTRAEWEQ KDEFIcRAVH DATA SEQUENCE EAASPSQTVQ RAVSVN 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 329 C HA 0.000 nan 4.460 nan 0.000 0.325 329 C C 0.000 174.996 174.990 0.010 0.000 1.270 329 C CA 0.000 59.025 59.018 0.011 0.000 1.963 329 C CB 0.000 27.746 27.740 0.010 0.000 2.134 330 D N 1.724 122.130 120.400 0.010 0.000 2.979 330 D HA 0.125 4.765 4.640 -0.000 0.000 0.184 330 D C 2.063 178.368 176.300 0.010 0.000 1.417 330 D CA 1.462 55.468 54.000 0.009 0.000 1.527 330 D CB 0.357 41.162 40.800 0.008 0.000 1.199 330 D HN 0.498 nan 8.370 nan 0.000 0.198 331 S N 1.168 116.873 115.700 0.009 0.000 2.335 331 S HA -0.135 4.335 4.470 -0.000 0.000 0.217 331 S C 0.842 175.448 174.600 0.009 0.000 1.032 331 S CA 0.781 58.986 58.200 0.009 0.000 0.985 331 S CB -1.170 62.034 63.200 0.007 0.000 0.896 331 S HN 0.438 nan 8.310 nan 0.000 0.445 332 N N 4.060 122.765 118.700 0.009 0.000 2.256 332 N HA 0.151 4.891 4.740 -0.000 0.000 0.277 332 N C -2.879 172.637 175.510 0.011 0.000 1.362 332 N CA -0.602 52.453 53.050 0.009 0.000 0.861 332 N CB -0.991 37.501 38.487 0.008 0.000 1.136 332 N HN 0.266 nan 8.380 nan 0.000 0.492 333 P HA 0.270 nan 4.420 nan 0.000 0.277 333 P C -0.198 177.109 177.300 0.013 0.000 1.240 333 P CA -0.469 62.639 63.100 0.014 0.000 0.798 333 P CB 0.715 32.424 31.700 0.016 0.000 0.979 334 R N 0.735 121.244 120.500 0.015 0.000 2.664 334 R HA 0.681 5.021 4.340 -0.000 0.000 0.286 334 R C 0.031 176.338 176.300 0.011 0.000 0.967 334 R CA -0.648 55.460 56.100 0.013 0.000 0.933 334 R CB 0.937 31.248 30.300 0.018 0.000 1.146 334 R HN 0.670 nan 8.270 nan 0.000 0.468 335 G N 1.436 110.238 108.800 0.004 0.000 2.502 335 G HA2 0.311 4.271 3.960 -0.000 0.000 0.305 335 G HA3 0.311 4.271 3.960 -0.000 0.000 0.305 335 G C -0.656 174.237 174.900 -0.012 0.000 1.190 335 G CA -0.694 44.404 45.100 -0.003 0.000 0.933 335 G HN 0.462 nan 8.290 nan 0.000 0.503 336 V N 0.594 120.500 119.914 -0.013 0.000 2.694 336 V HA 0.236 4.356 4.120 -0.000 0.000 0.306 336 V C 0.444 176.486 176.094 -0.088 0.000 1.054 336 V CA 0.458 62.737 62.300 -0.035 0.000 1.161 336 V CB 0.932 32.746 31.823 -0.016 0.000 0.916 336 V HN 0.726 nan 8.190 nan 0.000 0.490 337 S N 3.113 118.722 115.700 -0.150 0.000 2.542 337 S HA 0.897 5.367 4.470 -0.000 0.000 0.293 337 S C -0.321 173.995 174.600 -0.474 0.000 1.089 337 S CA -0.394 57.620 58.200 -0.311 0.000 0.961 337 S CB 2.009 65.019 63.200 -0.316 0.000 1.062 337 S HN 1.117 nan 8.310 nan 0.000 0.483 338 A N 1.618 124.063 122.820 -0.624 0.000 2.475 338 A HA 0.883 5.203 4.320 -0.000 0.000 0.301 338 A C -1.822 175.398 177.584 -0.607 0.000 1.059 338 A CA -0.685 51.049 52.037 -0.505 0.000 0.710 338 A CB 0.984 19.839 19.000 -0.242 0.000 1.288 338 A HN 0.778 nan 8.150 nan 0.000 0.408 339 Y N -0.205 120.095 120.300 -0.001 0.000 2.581 339 Y HA 0.715 5.265 4.550 -0.000 0.000 0.345 339 Y C -0.731 175.187 175.900 0.030 0.000 1.036 339 Y CA -1.061 57.048 58.100 0.015 0.000 1.042 339 Y CB 2.469 40.939 38.460 0.017 0.000 1.289 339 Y HN 0.592 nan 8.280 nan 0.000 0.471 340 L N 1.735 123.091 121.223 0.223 0.000 2.555 340 L HA 0.472 4.812 4.340 -0.000 0.000 0.264 340 L C -0.702 176.262 176.870 0.158 0.000 0.972 340 L CA -0.134 54.815 54.840 0.181 0.000 0.876 340 L CB 1.616 43.778 42.059 0.171 0.000 1.216 340 L HN 0.579 nan 8.230 nan 0.000 0.415 341 S N 3.924 119.698 115.700 0.123 0.000 2.580 341 S HA 0.610 5.080 4.470 -0.000 0.000 0.274 341 S C 0.047 174.677 174.600 0.049 0.000 1.329 341 S CA -0.515 57.725 58.200 0.067 0.000 1.036 341 S CB 0.454 63.669 63.200 0.026 0.000 0.919 341 S HN 0.706 nan 8.310 nan 0.000 0.515 342 R N 2.957 123.475 120.500 0.030 0.000 2.486 342 R HA 0.568 4.908 4.340 -0.000 0.000 0.286 342 R C -2.878 173.311 176.300 -0.186 0.000 0.999 342 R CA -1.965 54.130 56.100 -0.008 0.000 0.993 342 R CB -0.571 29.816 30.300 0.146 0.000 1.084 342 R HN 0.305 nan 8.270 nan 0.000 0.487 343 P HA -0.062 nan 4.420 nan 0.000 0.264 343 P C -0.476 176.618 177.300 -0.342 0.000 1.183 343 P CA 0.126 62.919 63.100 -0.510 0.000 0.763 343 P CB 0.684 31.826 31.700 -0.931 0.000 0.807 344 S N 3.746 119.299 115.700 -0.244 0.000 2.592 344 S HA 0.249 4.719 4.470 -0.000 0.000 0.271 344 S C -1.713 172.752 174.600 -0.224 0.000 1.326 344 S CA -0.976 57.132 58.200 -0.154 0.000 1.024 344 S CB 0.495 63.670 63.200 -0.042 0.000 0.921 344 S HN 0.216 nan 8.310 nan 0.000 0.527 345 P HA -0.164 nan 4.420 nan 0.000 0.214 345 P C 1.267 178.435 177.300 -0.220 0.000 1.169 345 P CA 1.055 64.009 63.100 -0.242 0.000 0.908 345 P CB -0.149 31.530 31.700 -0.035 0.000 0.791 346 F N 1.388 121.245 119.950 -0.156 0.000 2.015 346 F HA -0.273 4.254 4.527 -0.000 0.000 0.297 346 F C 1.823 177.538 175.800 -0.141 0.000 1.141 346 F CA 1.934 59.877 58.000 -0.095 0.000 1.192 346 F CB -1.265 37.699 39.000 -0.061 0.000 0.957 346 F HN -0.091 nan 8.300 nan 0.000 0.491 347 D N 0.124 120.348 120.400 -0.294 0.000 2.357 347 D HA -0.165 4.475 4.640 -0.000 0.000 0.216 347 D C 2.018 178.064 176.300 -0.423 0.000 0.973 347 D CA 1.129 54.886 54.000 -0.405 0.000 0.912 347 D CB -0.120 40.544 40.800 -0.227 0.000 0.900 347 D HN 0.288 nan 8.370 nan 0.000 0.501 348 L N -1.637 119.293 121.223 -0.489 0.000 2.425 348 L HA 0.164 4.504 4.340 -0.000 0.000 0.215 348 L C 1.396 178.003 176.870 -0.438 0.000 1.065 348 L CA 0.996 55.481 54.840 -0.592 0.000 0.842 348 L CB -0.040 41.474 42.059 -0.907 0.000 1.033 348 L HN -0.107 nan 8.230 nan 0.000 0.474 349 F N -2.197 117.669 119.950 -0.139 0.000 2.557 349 F HA 0.138 4.665 4.527 -0.000 0.000 0.278 349 F C 1.853 177.577 175.800 -0.127 0.000 1.051 349 F CA -0.449 57.497 58.000 -0.091 0.000 1.357 349 F CB 0.257 39.241 39.000 -0.027 0.000 1.104 349 F HN -0.152 nan 8.300 nan 0.000 0.654 350 I N 0.858 121.408 120.570 -0.033 0.000 2.265 350 I HA -0.151 4.019 4.170 -0.000 0.000 0.225 350 I C 2.247 178.212 176.117 -0.252 0.000 1.061 350 I CA 1.250 62.467 61.300 -0.138 0.000 1.357 350 I CB -1.367 36.483 38.000 -0.250 0.000 1.150 350 I HN 0.027 nan 8.210 nan 0.000 0.402 351 R N 1.210 121.385 120.500 -0.541 0.000 2.276 351 R HA -0.195 4.145 4.340 -0.000 0.000 0.243 351 R C 0.631 176.787 176.300 -0.240 0.000 1.161 351 R CA 0.889 56.746 56.100 -0.405 0.000 1.007 351 R CB -0.143 29.823 30.300 -0.557 0.000 0.867 351 R HN 0.299 nan 8.270 nan 0.000 0.472 352 K N -0.235 120.042 120.400 -0.205 0.000 2.971 352 K HA -0.181 4.139 4.320 -0.000 0.000 0.265 352 K C -0.719 175.802 176.600 -0.131 0.000 1.052 352 K CA 1.091 57.307 56.287 -0.117 0.000 0.780 352 K CB -1.504 30.965 32.500 -0.053 0.000 1.214 352 K HN 0.404 nan 8.250 nan 0.000 0.478 353 S N -0.669 114.920 115.700 -0.184 0.000 2.279 353 S HA 0.452 4.922 4.470 -0.000 0.000 0.176 353 S C -2.666 171.800 174.600 -0.224 0.000 1.554 353 S CA -1.401 56.696 58.200 -0.171 0.000 1.242 353 S CB 1.916 65.031 63.200 -0.142 0.000 1.163 353 S HN -0.153 nan 8.310 nan 0.000 0.449 354 P HA 0.558 nan 4.420 nan 0.000 0.282 354 P C -0.514 176.578 177.300 -0.348 0.000 1.249 354 P CA -0.121 62.768 63.100 -0.351 0.000 0.806 354 P CB 1.245 32.672 31.700 -0.454 0.000 0.984 355 T N -0.515 113.823 114.554 -0.361 0.000 3.105 355 T HA 0.680 5.030 4.350 -0.000 0.000 0.321 355 T C -0.164 174.333 174.700 -0.340 0.000 1.135 355 T CA -0.855 61.036 62.100 -0.349 0.000 1.053 355 T CB 0.379 69.093 68.868 -0.257 0.000 1.133 355 T HN 0.366 nan 8.240 nan 0.000 0.463 356 I N 0.173 120.519 120.570 -0.373 0.000 2.566 356 I HA 0.820 4.990 4.170 -0.000 0.000 0.303 356 I C -0.743 175.310 176.117 -0.107 0.000 0.983 356 I CA -0.780 60.379 61.300 -0.236 0.000 1.235 356 I CB 1.872 39.750 38.000 -0.203 0.000 1.386 356 I HN 0.612 nan 8.210 nan 0.000 0.494 357 T N 4.023 118.607 114.554 0.050 0.000 2.848 357 T HA 0.289 4.639 4.350 -0.000 0.000 0.285 357 T C -0.926 173.927 174.700 0.255 0.000 0.995 357 T CA -0.390 61.802 62.100 0.153 0.000 0.970 357 T CB 1.288 70.197 68.868 0.069 0.000 0.976 357 T HN 0.777 nan 8.240 nan 0.000 0.441 358 c N 5.056 123.862 118.600 0.344 0.000 2.273 358 c HA 0.790 5.360 4.570 -0.000 0.000 0.328 358 c C -0.450 173.711 174.090 0.117 0.000 1.275 358 c CA -0.740 55.698 56.329 0.181 0.000 1.704 358 c CB -1.247 41.248 42.510 -0.024 0.000 2.326 358 c HN 0.824 nan 8.230 nan 0.000 0.517 359 L N 8.131 129.424 121.223 0.116 0.000 2.319 359 L HA 0.735 5.075 4.340 -0.000 0.000 0.281 359 L C -0.766 176.149 176.870 0.075 0.000 1.005 359 L CA 0.035 54.944 54.840 0.114 0.000 0.828 359 L CB 1.515 43.673 42.059 0.165 0.000 1.227 359 L HN 0.478 nan 8.230 nan 0.000 0.415 360 V N 5.865 125.788 119.914 0.016 0.000 2.427 360 V HA 0.733 4.853 4.120 -0.000 0.000 0.286 360 V C -0.012 176.077 176.094 -0.008 0.000 1.034 360 V CA -0.226 62.050 62.300 -0.041 0.000 0.893 360 V CB 1.625 33.409 31.823 -0.066 0.000 0.982 360 V HN 0.735 nan 8.190 nan 0.000 0.452 361 V N 1.207 121.107 119.914 -0.023 0.000 3.126 361 V HA 0.705 4.825 4.120 -0.000 0.000 0.314 361 V C 0.038 176.129 176.094 -0.003 0.000 1.138 361 V CA -0.605 61.706 62.300 0.019 0.000 1.034 361 V CB 2.018 33.900 31.823 0.099 0.000 1.075 361 V HN 0.837 nan 8.190 nan 0.000 0.442 362 D N 0.164 120.572 120.400 0.014 0.000 3.041 362 D HA -0.150 4.490 4.640 -0.000 0.000 0.220 362 D C 0.083 176.389 176.300 0.009 0.000 1.157 362 D CA 1.278 55.285 54.000 0.012 0.000 0.876 362 D CB -1.058 39.750 40.800 0.012 0.000 1.107 362 D HN 0.649 nan 8.370 nan 0.000 0.422 363 L N -0.103 121.118 121.223 -0.004 0.000 2.464 363 L HA 0.477 4.817 4.340 -0.000 0.000 0.264 363 L C 0.917 177.784 176.870 -0.006 0.000 1.199 363 L CA 0.099 54.930 54.840 -0.014 0.000 0.818 363 L CB 0.805 42.824 42.059 -0.067 0.000 1.102 363 L HN 0.129 nan 8.230 nan 0.000 0.473 364 A N 1.975 124.795 122.820 0.000 0.000 2.449 364 A HA 0.656 4.976 4.320 -0.000 0.000 0.302 364 A C -2.511 175.070 177.584 -0.005 0.000 1.048 364 A CA -1.541 50.504 52.037 0.014 0.000 0.708 364 A CB 1.049 20.078 19.000 0.048 0.000 1.274 364 A HN 0.483 nan 8.150 nan 0.000 0.410 365 P HA -0.026 nan 4.420 nan 0.000 0.243 365 P C -0.025 177.282 177.300 0.012 0.000 1.107 365 P CA 1.127 64.224 63.100 -0.005 0.000 0.848 365 P CB -0.064 31.642 31.700 0.010 0.000 0.771 366 S N 2.611 118.291 115.700 -0.035 0.000 2.621 366 S HA 0.448 4.918 4.470 -0.000 0.000 0.302 366 S C 0.749 175.356 174.600 0.012 0.000 1.093 366 S CA -0.852 57.343 58.200 -0.008 0.000 1.017 366 S CB 2.121 65.212 63.200 -0.182 0.000 1.077 366 S HN 0.120 nan 8.310 nan 0.000 0.517 367 K N 0.471 120.917 120.400 0.077 0.000 2.379 367 K HA 0.217 4.537 4.320 -0.000 0.000 0.194 367 K C 0.982 177.607 176.600 0.042 0.000 1.031 367 K CA 0.388 56.709 56.287 0.058 0.000 1.037 367 K CB -0.157 32.390 32.500 0.078 0.000 0.824 367 K HN 0.765 nan 8.250 nan 0.000 0.516 368 G N 0.619 109.444 108.800 0.041 0.000 2.491 368 G HA2 0.322 4.282 3.960 -0.000 0.000 0.327 368 G HA3 0.322 4.282 3.960 -0.000 0.000 0.327 368 G C -0.060 174.811 174.900 -0.047 0.000 1.189 368 G CA -0.400 44.712 45.100 0.021 0.000 0.956 368 G HN -0.063 nan 8.290 nan 0.000 0.491 369 T N -0.999 113.533 114.554 -0.037 0.000 2.652 369 T HA 0.252 4.602 4.350 -0.000 0.000 0.345 369 T C 0.695 175.324 174.700 -0.118 0.000 1.051 369 T CA 0.165 62.229 62.100 -0.060 0.000 1.021 369 T CB 0.697 69.546 68.868 -0.032 0.000 1.141 369 T HN 0.435 nan 8.240 nan 0.000 0.518 370 V N 0.414 120.260 119.914 -0.114 0.000 3.098 370 V HA 0.204 4.324 4.120 -0.000 0.000 0.416 370 V C -0.137 175.897 176.094 -0.098 0.000 1.449 370 V CA -0.841 61.367 62.300 -0.154 0.000 1.486 370 V CB -0.575 31.122 31.823 -0.209 0.000 1.277 370 V HN 0.771 nan 8.190 nan 0.000 0.623 371 N N 2.480 121.141 118.700 -0.066 0.000 1.576 371 N HA -0.115 4.625 4.740 -0.000 0.000 0.365 371 N C -0.671 174.791 175.510 -0.079 0.000 1.235 371 N CA 0.759 53.777 53.050 -0.053 0.000 0.770 371 N CB 0.177 38.642 38.487 -0.036 0.000 0.985 371 N HN 0.315 nan 8.380 nan 0.000 0.528 372 L N 3.080 124.254 121.223 -0.082 0.000 2.362 372 L HA 0.607 4.947 4.340 -0.000 0.000 0.275 372 L C -0.562 176.222 176.870 -0.143 0.000 0.998 372 L CA -0.283 54.467 54.840 -0.151 0.000 0.820 372 L CB 1.627 43.603 42.059 -0.137 0.000 1.270 372 L HN 0.517 nan 8.230 nan 0.000 0.415 373 T N 3.714 118.131 114.554 -0.229 0.000 3.011 373 T HA 0.342 4.692 4.350 -0.000 0.000 0.303 373 T C -1.132 173.455 174.700 -0.189 0.000 0.997 373 T CA -0.254 61.770 62.100 -0.128 0.000 1.007 373 T CB 0.653 69.489 68.868 -0.052 0.000 1.017 373 T HN 0.473 nan 8.240 nan 0.000 0.443 374 W N 2.622 123.937 121.300 0.025 0.000 2.376 374 W HA 0.608 5.268 4.660 -0.000 0.000 0.322 374 W C 0.567 177.118 176.519 0.054 0.000 1.160 374 W CA -0.253 57.119 57.345 0.045 0.000 1.218 374 W CB 1.266 30.750 29.460 0.040 0.000 1.205 374 W HN 0.715 nan 8.180 nan 0.000 0.559 375 S N 1.913 117.831 115.700 0.363 0.000 2.547 375 S HA 0.639 5.109 4.470 -0.000 0.000 0.270 375 S C -1.061 173.671 174.600 0.219 0.000 1.150 375 S CA -1.391 56.944 58.200 0.225 0.000 0.850 375 S CB 1.900 65.172 63.200 0.120 0.000 1.118 375 S HN 0.533 nan 8.310 nan 0.000 0.461 376 R N 0.166 120.738 120.500 0.120 0.000 2.598 376 R HA 0.708 5.048 4.340 -0.000 0.000 0.279 376 R C 1.137 177.415 176.300 -0.037 0.000 0.984 376 R CA -0.340 55.757 56.100 -0.005 0.000 0.999 376 R CB 1.586 31.853 30.300 -0.055 0.000 1.114 376 R HN 0.869 nan 8.270 nan 0.000 0.493 377 A N 0.954 123.717 122.820 -0.096 0.000 2.014 377 A HA -0.128 4.192 4.320 -0.000 0.000 0.218 377 A C 1.922 179.469 177.584 -0.062 0.000 1.163 377 A CA 1.618 53.615 52.037 -0.067 0.000 0.652 377 A CB -0.296 18.655 19.000 -0.082 0.000 0.808 377 A HN 0.784 nan 8.150 nan 0.000 0.449 378 S N -1.748 113.901 115.700 -0.083 0.000 2.447 378 S HA 0.271 4.741 4.470 -0.000 0.000 0.233 378 S C 1.649 176.230 174.600 -0.032 0.000 1.006 378 S CA 1.405 59.569 58.200 -0.059 0.000 0.957 378 S CB -0.374 62.785 63.200 -0.068 0.000 0.773 378 S HN 1.863 nan 8.310 nan 0.000 0.507 379 G N 0.943 109.729 108.800 -0.024 0.000 2.234 379 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.235 379 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.235 379 G C -0.014 174.888 174.900 0.002 0.000 0.997 379 G CA 0.056 45.152 45.100 -0.006 0.000 0.623 379 G HN 0.610 nan 8.290 nan 0.000 0.514 380 K N 1.806 122.205 120.400 -0.002 0.000 2.401 380 K HA 0.380 4.700 4.320 -0.000 0.000 0.278 380 K C -2.008 174.607 176.600 0.024 0.000 1.018 380 K CA -1.279 55.013 56.287 0.009 0.000 0.981 380 K CB 0.451 32.955 32.500 0.007 0.000 0.933 380 K HN 0.123 nan 8.250 nan 0.000 0.477 381 P HA -0.139 nan 4.420 nan 0.000 0.271 381 P C -0.852 176.465 177.300 0.027 0.000 1.228 381 P CA -0.157 62.953 63.100 0.017 0.000 0.797 381 P CB 0.421 32.120 31.700 -0.001 0.000 0.914 382 V N -2.167 117.751 119.914 0.006 0.000 2.823 382 V HA 0.468 4.588 4.120 -0.000 0.000 0.312 382 V C -0.087 175.940 176.094 -0.112 0.000 1.072 382 V CA -1.076 61.222 62.300 -0.003 0.000 0.937 382 V CB 1.717 33.573 31.823 0.055 0.000 1.013 382 V HN 0.405 nan 8.190 nan 0.000 0.430 383 N N 1.374 119.999 118.700 -0.126 0.000 2.297 383 N HA 0.140 4.880 4.740 -0.000 0.000 0.232 383 N C -0.376 174.997 175.510 -0.229 0.000 1.311 383 N CA -0.446 52.503 53.050 -0.168 0.000 0.897 383 N CB 0.102 38.522 38.487 -0.111 0.000 1.137 383 N HN 0.749 nan 8.380 nan 0.000 0.449 384 H N -0.138 118.899 119.070 -0.054 0.000 2.652 384 H HA 0.095 4.651 4.556 -0.000 0.000 0.349 384 H C 0.210 175.491 175.328 -0.079 0.000 1.099 384 H CA -0.036 55.990 56.048 -0.036 0.000 1.417 384 H CB 0.850 30.601 29.762 -0.019 0.000 1.457 384 H HN 0.524 nan 8.280 nan 0.000 0.568 385 S N 1.977 117.715 115.700 0.063 0.000 2.745 385 S HA 0.432 4.901 4.470 -0.000 0.000 0.292 385 S C 0.313 174.950 174.600 0.061 0.000 1.133 385 S CA -0.842 57.356 58.200 -0.003 0.000 0.998 385 S CB 1.914 65.153 63.200 0.064 0.000 1.087 385 S HN 0.516 nan 8.310 nan 0.000 0.551 386 T N 0.635 115.219 114.554 0.051 0.000 2.936 386 T HA 0.728 5.078 4.350 -0.000 0.000 0.282 386 T C -0.538 174.218 174.700 0.093 0.000 1.003 386 T CA -0.701 61.431 62.100 0.052 0.000 1.005 386 T CB 0.841 69.720 68.868 0.018 0.000 1.097 386 T HN 0.733 nan 8.240 nan 0.000 0.532 387 R N 0.998 121.537 120.500 0.065 0.000 2.647 387 R HA 0.369 4.709 4.340 -0.000 0.000 0.260 387 R C -1.910 174.412 176.300 0.037 0.000 1.154 387 R CA -0.669 55.470 56.100 0.065 0.000 1.029 387 R CB 0.797 31.139 30.300 0.069 0.000 1.262 387 R HN 0.564 nan 8.270 nan 0.000 0.437 388 K N 2.953 123.372 120.400 0.032 0.000 2.422 388 K HA 0.367 4.687 4.320 -0.000 0.000 0.251 388 K C -1.189 175.418 176.600 0.012 0.000 0.933 388 K CA -0.972 55.326 56.287 0.018 0.000 0.798 388 K CB 2.753 35.264 32.500 0.017 0.000 1.238 388 K HN 0.471 nan 8.250 nan 0.000 0.428 389 E N 2.295 122.497 120.200 0.003 0.000 2.331 389 E HA 0.109 4.459 4.350 -0.000 0.000 0.243 389 E C -1.235 175.363 176.600 -0.004 0.000 0.925 389 E CA -0.404 55.993 56.400 -0.005 0.000 0.760 389 E CB 1.477 31.168 29.700 -0.015 0.000 1.254 389 E HN 0.399 nan 8.360 nan 0.000 0.419 390 E N 3.076 123.277 120.200 0.000 0.000 2.046 390 E HA 0.095 4.445 4.350 -0.000 0.000 0.279 390 E C -0.366 176.234 176.600 0.000 0.000 0.989 390 E CA -0.504 55.897 56.400 0.001 0.000 0.798 390 E CB 1.250 30.953 29.700 0.005 0.000 1.086 390 E HN 0.175 nan 8.360 nan 0.000 0.399 391 K N 4.355 124.754 120.400 -0.002 0.000 2.436 391 K HA -0.037 4.283 4.320 -0.000 0.000 0.282 391 K C -0.148 176.453 176.600 0.002 0.000 1.044 391 K CA 0.042 56.328 56.287 -0.001 0.000 1.028 391 K CB 0.513 33.012 32.500 -0.002 0.000 0.919 391 K HN 0.394 nan 8.250 nan 0.000 0.474 392 Q N 2.997 122.800 119.800 0.005 0.000 2.249 392 Q HA 0.070 4.410 4.340 -0.000 0.000 0.226 392 Q C 0.942 176.946 176.000 0.007 0.000 0.983 392 Q CA -0.215 55.593 55.803 0.007 0.000 0.930 392 Q CB 0.840 29.584 28.738 0.011 0.000 1.193 392 Q HN 0.655 nan 8.270 nan 0.000 0.508 393 R N 1.368 121.873 120.500 0.007 0.000 2.081 393 R HA -0.156 4.184 4.340 -0.000 0.000 0.235 393 R C 0.957 177.262 176.300 0.008 0.000 1.131 393 R CA 1.848 57.952 56.100 0.007 0.000 0.960 393 R CB -0.204 30.100 30.300 0.006 0.000 0.856 393 R HN 0.682 nan 8.270 nan 0.000 0.436 394 N N -0.275 118.431 118.700 0.010 0.000 2.530 394 N HA 0.087 4.827 4.740 -0.000 0.000 0.216 394 N C 0.766 176.283 175.510 0.011 0.000 1.315 394 N CA 0.769 53.826 53.050 0.011 0.000 0.858 394 N CB 0.145 38.640 38.487 0.013 0.000 1.138 394 N HN 0.432 nan 8.380 nan 0.000 0.473 395 G N -1.839 106.967 108.800 0.010 0.000 2.302 395 G HA2 -0.385 3.575 3.960 -0.000 0.000 0.263 395 G HA3 -0.385 3.575 3.960 -0.000 0.000 0.263 395 G C 0.539 175.445 174.900 0.010 0.000 0.995 395 G CA 0.908 46.014 45.100 0.010 0.000 0.622 395 G HN 0.695 nan 8.290 nan 0.000 0.538 396 T N -0.589 113.971 114.554 0.011 0.000 2.885 396 T HA 0.572 4.922 4.350 -0.000 0.000 0.356 396 T C -0.224 174.479 174.700 0.004 0.000 1.137 396 T CA 1.017 63.123 62.100 0.010 0.000 1.014 396 T CB 0.553 69.430 68.868 0.015 0.000 1.410 396 T HN 1.389 nan 8.240 nan 0.000 0.532 397 L N 0.923 122.146 121.223 -0.000 0.000 2.588 397 L HA 0.525 4.865 4.340 -0.000 0.000 0.263 397 L C -0.783 176.081 176.870 -0.011 0.000 0.935 397 L CA -0.160 54.675 54.840 -0.009 0.000 0.891 397 L CB 1.733 43.779 42.059 -0.022 0.000 1.318 397 L HN 0.643 nan 8.230 nan 0.000 0.409 398 T N 3.491 118.043 114.554 -0.004 0.000 2.945 398 T HA 0.849 5.199 4.350 -0.000 0.000 0.286 398 T C -1.061 173.636 174.700 -0.004 0.000 1.025 398 T CA -0.511 61.590 62.100 0.002 0.000 1.039 398 T CB 1.890 70.769 68.868 0.019 0.000 1.068 398 T HN 0.437 nan 8.240 nan 0.000 0.497 399 V N 2.599 122.512 119.914 -0.002 0.000 2.612 399 V HA 0.611 4.731 4.120 -0.000 0.000 0.301 399 V C -0.072 176.033 176.094 0.019 0.000 1.059 399 V CA -0.905 61.393 62.300 -0.003 0.000 0.886 399 V CB 1.987 33.793 31.823 -0.028 0.000 1.007 399 V HN 1.137 nan 8.190 nan 0.000 0.426 400 T N 0.700 115.276 114.554 0.036 0.000 2.887 400 T HA 0.810 5.160 4.350 -0.000 0.000 0.288 400 T C -0.539 174.216 174.700 0.092 0.000 1.021 400 T CA -0.817 61.322 62.100 0.064 0.000 1.000 400 T CB 1.939 70.843 68.868 0.060 0.000 1.034 400 T HN 0.709 nan 8.240 nan 0.000 0.467 401 S N 1.233 117.027 115.700 0.158 0.000 2.668 401 S HA 0.586 5.056 4.470 -0.000 0.000 0.277 401 S C -0.857 173.933 174.600 0.316 0.000 1.170 401 S CA -0.579 57.772 58.200 0.252 0.000 0.994 401 S CB 1.200 64.617 63.200 0.362 0.000 1.051 401 S HN 0.920 nan 8.310 nan 0.000 0.484 402 T N 4.733 119.370 114.554 0.139 0.000 2.859 402 T HA 0.669 5.019 4.350 -0.000 0.000 0.281 402 T C -1.006 173.562 174.700 -0.219 0.000 1.005 402 T CA -0.490 61.602 62.100 -0.013 0.000 1.025 402 T CB 1.274 70.115 68.868 -0.045 0.000 0.977 402 T HN 0.574 nan 8.240 nan 0.000 0.458 403 L N 4.483 125.413 121.223 -0.489 0.000 2.410 403 L HA 0.588 4.928 4.340 -0.000 0.000 0.270 403 L C -2.853 173.698 176.870 -0.532 0.000 0.983 403 L CA -2.253 52.159 54.840 -0.714 0.000 0.822 403 L CB 1.856 42.999 42.059 -1.528 0.000 1.285 403 L HN 0.324 nan 8.230 nan 0.000 0.409 404 P HA 0.276 nan 4.420 nan 0.000 0.271 404 P C -1.372 175.729 177.300 -0.331 0.000 1.216 404 P CA -0.106 62.818 63.100 -0.294 0.000 0.771 404 P CB 1.186 32.772 31.700 -0.191 0.000 0.864 405 V N 3.370 123.099 119.914 -0.309 0.000 2.638 405 V HA 0.520 4.640 4.120 -0.000 0.000 0.306 405 V C 0.447 176.469 176.094 -0.120 0.000 1.052 405 V CA -0.644 61.487 62.300 -0.282 0.000 0.885 405 V CB 2.126 33.657 31.823 -0.488 0.000 0.999 405 V HN 0.705 nan 8.190 nan 0.000 0.424 406 G N 2.913 111.716 108.800 0.006 0.000 2.307 406 G HA2 0.192 4.152 3.960 -0.000 0.000 0.271 406 G HA3 0.192 4.152 3.960 -0.000 0.000 0.271 406 G C 1.049 176.008 174.900 0.098 0.000 1.191 406 G CA 0.610 45.743 45.100 0.055 0.000 1.024 406 G HN 0.904 nan 8.290 nan 0.000 0.441 407 T N 3.341 117.923 114.554 0.046 0.000 2.714 407 T HA -0.257 4.093 4.350 -0.000 0.000 0.268 407 T C 2.547 177.354 174.700 0.179 0.000 1.036 407 T CA 1.584 63.731 62.100 0.078 0.000 1.148 407 T CB -0.068 68.834 68.868 0.057 0.000 0.856 407 T HN 0.471 nan 8.240 nan 0.000 0.462 408 R N 1.590 122.178 120.500 0.146 0.000 2.070 408 R HA 0.031 4.371 4.340 -0.000 0.000 0.227 408 R C 2.386 178.792 176.300 0.177 0.000 1.147 408 R CA 1.456 57.643 56.100 0.145 0.000 0.924 408 R CB -1.107 29.250 30.300 0.095 0.000 0.827 408 R HN 0.420 nan 8.270 nan 0.000 0.431 409 D N 0.011 120.510 120.400 0.166 0.000 2.242 409 D HA -0.308 4.332 4.640 -0.000 0.000 0.190 409 D C 1.629 178.058 176.300 0.215 0.000 1.012 409 D CA 1.409 55.508 54.000 0.165 0.000 0.875 409 D CB -0.409 40.509 40.800 0.196 0.000 0.922 409 D HN 0.377 nan 8.370 nan 0.000 0.448 410 W N 2.085 123.468 121.300 0.137 0.000 2.332 410 W HA -0.204 4.456 4.660 -0.000 0.000 0.321 410 W C 2.279 178.860 176.519 0.103 0.000 1.219 410 W CA 1.084 58.521 57.345 0.154 0.000 1.277 410 W CB -0.472 29.063 29.460 0.124 0.000 1.161 410 W HN -0.052 nan 8.180 nan 0.000 0.476 411 I N 0.914 121.663 120.570 0.298 0.000 2.335 411 I HA -0.268 3.902 4.170 -0.000 0.000 0.251 411 I C 1.422 177.550 176.117 0.019 0.000 1.129 411 I CA 1.390 62.790 61.300 0.167 0.000 1.402 411 I CB -0.882 37.283 38.000 0.275 0.000 1.069 411 I HN -0.040 nan 8.210 nan 0.000 0.424 412 E N 1.263 121.478 120.200 0.025 0.000 2.301 412 E HA 0.114 4.464 4.350 -0.000 0.000 0.195 412 E C 1.321 177.875 176.600 -0.077 0.000 1.171 412 E CA 0.339 56.731 56.400 -0.012 0.000 1.142 412 E CB -0.130 29.579 29.700 0.014 0.000 1.218 412 E HN 0.594 nan 8.360 nan 0.000 0.448 413 G N 2.120 110.822 108.800 -0.162 0.000 2.168 413 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.263 413 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.263 413 G C 0.357 175.116 174.900 -0.234 0.000 0.977 413 G CA 0.728 45.697 45.100 -0.220 0.000 0.659 413 G HN 0.421 nan 8.290 nan 0.000 0.533 414 E N 0.540 120.615 120.200 -0.208 0.000 2.468 414 E HA 0.442 4.792 4.350 -0.000 0.000 0.263 414 E C 0.550 176.952 176.600 -0.330 0.000 1.192 414 E CA 1.020 57.272 56.400 -0.248 0.000 1.016 414 E CB 0.353 29.912 29.700 -0.236 0.000 0.980 414 E HN 0.616 nan 8.360 nan 0.000 0.467 415 T N 2.479 116.794 114.554 -0.398 0.000 3.011 415 T HA 0.493 4.843 4.350 -0.000 0.000 0.303 415 T C -1.641 172.866 174.700 -0.321 0.000 0.997 415 T CA -0.564 61.373 62.100 -0.272 0.000 1.007 415 T CB -0.074 68.709 68.868 -0.141 0.000 1.017 415 T HN 0.353 nan 8.240 nan 0.000 0.443 416 Y N 2.576 122.963 120.300 0.144 0.000 2.420 416 Y HA 0.665 5.215 4.550 -0.000 0.000 0.334 416 Y C 0.521 176.551 175.900 0.218 0.000 1.094 416 Y CA -0.827 57.401 58.100 0.212 0.000 1.126 416 Y CB 1.839 40.470 38.460 0.286 0.000 1.217 416 Y HN 0.596 nan 8.280 nan 0.000 0.462 417 Q N 1.520 121.541 119.800 0.369 0.000 2.331 417 Q HA 0.538 4.878 4.340 -0.000 0.000 0.272 417 Q C -1.808 174.243 176.000 0.086 0.000 1.062 417 Q CA -0.755 55.167 55.803 0.199 0.000 0.806 417 Q CB 2.336 31.133 28.738 0.097 0.000 1.312 417 Q HN 0.903 nan 8.270 nan 0.000 0.431 418 c N 4.077 122.603 118.600 -0.124 0.000 2.281 418 c HA 0.628 5.198 4.570 -0.000 0.000 0.325 418 c C -0.578 173.332 174.090 -0.300 0.000 1.282 418 c CA -0.361 55.671 56.329 -0.496 0.000 1.640 418 c CB 0.366 42.494 42.510 -0.636 0.000 2.288 418 c HN 0.889 nan 8.230 nan 0.000 0.507 419 R N 5.146 125.467 120.500 -0.298 0.000 2.320 419 R HA 0.608 4.948 4.340 -0.000 0.000 0.319 419 R C -0.666 175.526 176.300 -0.180 0.000 0.969 419 R CA -0.297 55.697 56.100 -0.178 0.000 0.857 419 R CB 1.317 31.551 30.300 -0.109 0.000 1.160 419 R HN 0.781 nan 8.270 nan 0.000 0.491 420 V N 1.733 121.555 119.914 -0.152 0.000 2.612 420 V HA 0.792 4.912 4.120 -0.000 0.000 0.301 420 V C -0.496 175.554 176.094 -0.074 0.000 1.046 420 V CA -0.202 62.022 62.300 -0.126 0.000 0.946 420 V CB 1.827 33.573 31.823 -0.128 0.000 1.003 420 V HN 0.866 nan 8.190 nan 0.000 0.459 421 T N 1.289 115.812 114.554 -0.051 0.000 2.916 421 T HA 0.531 4.881 4.350 -0.000 0.000 0.298 421 T C -1.095 173.624 174.700 0.032 0.000 1.031 421 T CA -0.423 61.672 62.100 -0.009 0.000 0.993 421 T CB 1.415 70.277 68.868 -0.010 0.000 1.045 421 T HN 1.202 nan 8.240 nan 0.000 0.454 422 H N 2.890 121.919 119.070 -0.068 0.000 2.547 422 H HA 0.456 5.012 4.556 -0.000 0.000 0.342 422 H C -2.321 172.970 175.328 -0.063 0.000 1.048 422 H CA -2.193 53.797 56.048 -0.097 0.000 1.204 422 H CB 2.158 31.844 29.762 -0.125 0.000 1.493 422 H HN 0.326 nan 8.280 nan 0.000 0.511 423 P HA -0.194 nan 4.420 nan 0.000 0.219 423 P C 0.200 177.607 177.300 0.178 0.000 1.161 423 P CA 1.815 65.057 63.100 0.237 0.000 0.909 423 P CB -0.006 31.889 31.700 0.325 0.000 0.793 424 H N -1.676 117.245 119.070 -0.248 0.000 2.682 424 H HA 0.227 4.783 4.556 -0.000 0.000 0.293 424 H C 0.357 175.510 175.328 -0.293 0.000 1.080 424 H CA -0.668 55.195 56.048 -0.308 0.000 1.189 424 H CB -0.806 28.727 29.762 -0.382 0.000 1.311 424 H HN 0.159 nan 8.280 nan 0.000 0.599 425 L N 0.338 121.501 121.223 -0.101 0.000 2.370 425 L HA 0.279 4.619 4.340 -0.000 0.000 0.266 425 L C -1.482 175.369 176.870 -0.031 0.000 1.002 425 L CA -2.134 52.661 54.840 -0.076 0.000 0.818 425 L CB 2.119 44.134 42.059 -0.075 0.000 1.325 425 L HN 0.022 nan 8.230 nan 0.000 0.418 426 P HA 0.036 nan 4.420 nan 0.000 0.199 426 P C 0.076 177.367 177.300 -0.015 0.000 1.146 426 P CA 0.613 63.701 63.100 -0.019 0.000 0.905 426 P CB 0.176 31.864 31.700 -0.020 0.000 0.737 427 R N -0.523 119.967 120.500 -0.017 0.000 2.543 427 R HA 0.590 4.930 4.340 -0.000 0.000 0.268 427 R C -0.185 176.104 176.300 -0.018 0.000 1.067 427 R CA -0.656 55.434 56.100 -0.016 0.000 1.142 427 R CB 0.617 30.907 30.300 -0.016 0.000 1.110 427 R HN 0.179 nan 8.270 nan 0.000 0.549 428 A N 2.147 124.956 122.820 -0.019 0.000 2.304 428 A HA 0.299 4.619 4.320 -0.000 0.000 0.271 428 A C -0.504 177.059 177.584 -0.035 0.000 1.091 428 A CA -0.434 51.589 52.037 -0.024 0.000 0.812 428 A CB 0.436 19.420 19.000 -0.025 0.000 1.056 428 A HN 0.614 nan 8.150 nan 0.000 0.489 429 L N 1.543 122.738 121.223 -0.046 0.000 2.275 429 L HA 0.531 4.871 4.340 -0.000 0.000 0.288 429 L C -0.395 176.429 176.870 -0.075 0.000 1.046 429 L CA -0.015 54.788 54.840 -0.062 0.000 0.805 429 L CB 0.821 42.834 42.059 -0.076 0.000 1.193 429 L HN 0.770 nan 8.230 nan 0.000 0.426 430 M N 4.805 124.366 119.600 -0.066 0.000 2.550 430 M HA 0.609 5.089 4.480 -0.000 0.000 0.292 430 M C -1.152 175.118 176.300 -0.049 0.000 1.221 430 M CA -0.749 54.513 55.300 -0.064 0.000 0.873 430 M CB 2.939 35.514 32.600 -0.042 0.000 1.727 430 M HN 0.461 nan 8.290 nan 0.000 0.459 431 R N 0.595 121.072 120.500 -0.038 0.000 2.629 431 R HA 0.670 5.010 4.340 -0.000 0.000 0.266 431 R C -1.483 174.839 176.300 0.037 0.000 1.051 431 R CA -0.691 55.409 56.100 0.001 0.000 0.895 431 R CB 2.462 32.761 30.300 -0.001 0.000 1.246 431 R HN 0.940 nan 8.270 nan 0.000 0.459 432 S N -0.411 115.334 115.700 0.074 0.000 2.685 432 S HA 0.786 5.256 4.470 -0.000 0.000 0.282 432 S C -0.811 173.879 174.600 0.150 0.000 1.159 432 S CA -0.749 57.524 58.200 0.122 0.000 0.833 432 S CB 2.725 65.977 63.200 0.086 0.000 1.151 432 S HN 0.611 nan 8.310 nan 0.000 0.485 433 T N 0.332 115.006 114.554 0.200 0.000 2.977 433 T HA 0.689 5.039 4.350 -0.000 0.000 0.345 433 T C -1.333 173.487 174.700 0.201 0.000 1.562 433 T CA 0.234 62.460 62.100 0.210 0.000 1.090 433 T CB 1.274 70.319 68.868 0.295 0.000 1.383 433 T HN 1.742 nan 8.240 nan 0.000 0.484 434 T N 0.330 114.896 114.554 0.020 0.000 2.762 434 T HA 0.588 4.938 4.350 -0.000 0.000 0.301 434 T C -0.695 173.699 174.700 -0.510 0.000 1.299 434 T CA -0.980 60.903 62.100 -0.362 0.000 1.005 434 T CB 1.412 70.109 68.868 -0.285 0.000 1.377 434 T HN 0.817 nan 8.240 nan 0.000 0.504 435 K N 1.425 121.252 120.400 -0.955 0.000 2.530 435 K HA 0.100 4.420 4.320 -0.000 0.000 0.280 435 K C -0.072 176.415 176.600 -0.188 0.000 1.004 435 K CA 0.267 56.197 56.287 -0.595 0.000 1.071 435 K CB -0.222 31.909 32.500 -0.617 0.000 0.876 435 K HN 0.683 nan 8.250 nan 0.000 0.487 436 T N 3.122 117.664 114.554 -0.021 0.000 2.940 436 T HA 0.021 4.371 4.350 -0.000 0.000 0.309 436 T C 0.356 175.068 174.700 0.019 0.000 1.056 436 T CA -0.234 61.878 62.100 0.021 0.000 1.137 436 T CB 0.838 69.745 68.868 0.064 0.000 0.976 436 T HN 0.746 nan 8.240 nan 0.000 0.547 437 S N 1.528 117.241 115.700 0.022 0.000 2.719 437 S HA 0.898 5.368 4.470 -0.000 0.000 0.285 437 S C 0.610 175.243 174.600 0.056 0.000 1.137 437 S CA -0.133 58.082 58.200 0.026 0.000 1.012 437 S CB 1.033 64.238 63.200 0.008 0.000 1.134 437 S HN 1.520 nan 8.310 nan 0.000 0.544 438 G N 0.093 108.921 108.800 0.046 0.000 2.526 438 G HA2 0.092 4.052 3.960 -0.000 0.000 0.250 438 G HA3 0.092 4.052 3.960 -0.000 0.000 0.250 438 G C -3.239 171.696 174.900 0.058 0.000 1.289 438 G CA -0.488 44.644 45.100 0.053 0.000 0.947 438 G HN 0.869 nan 8.290 nan 0.000 0.517 439 P HA 0.507 nan 4.420 nan 0.000 0.290 439 P C -0.857 176.495 177.300 0.087 0.000 1.276 439 P CA -0.487 62.646 63.100 0.055 0.000 0.808 439 P CB 1.041 32.761 31.700 0.034 0.000 0.966 440 R N 2.085 122.638 120.500 0.088 0.000 2.230 440 R HA 0.580 4.920 4.340 -0.000 0.000 0.337 440 R C -0.149 176.192 176.300 0.069 0.000 1.063 440 R CA -0.568 55.604 56.100 0.121 0.000 0.935 440 R CB 0.662 31.038 30.300 0.126 0.000 1.121 440 R HN 0.498 nan 8.270 nan 0.000 0.486 441 A N 2.243 125.100 122.820 0.062 0.000 2.287 441 A HA 0.661 4.981 4.320 -0.000 0.000 0.317 441 A C 0.319 177.855 177.584 -0.080 0.000 1.220 441 A CA -0.606 51.438 52.037 0.010 0.000 0.835 441 A CB 1.002 20.023 19.000 0.034 0.000 1.180 441 A HN 0.777 nan 8.150 nan 0.000 0.500 442 A N 3.928 126.681 122.820 -0.111 0.000 2.475 442 A HA 0.544 4.864 4.320 -0.000 0.000 0.239 442 A C -2.435 175.080 177.584 -0.115 0.000 1.087 442 A CA -0.605 51.318 52.037 -0.190 0.000 0.779 442 A CB -0.587 18.349 19.000 -0.106 0.000 1.036 442 A HN 0.576 nan 8.150 nan 0.000 0.506 443 P HA 0.439 nan 4.420 nan 0.000 0.286 443 P C -1.025 176.211 177.300 -0.107 0.000 1.261 443 P CA -0.344 62.693 63.100 -0.104 0.000 0.821 443 P CB 0.940 32.485 31.700 -0.258 0.000 1.013 444 E N 0.438 120.583 120.200 -0.092 0.000 2.165 444 E HA 0.473 4.823 4.350 -0.000 0.000 0.266 444 E C -1.173 175.160 176.600 -0.445 0.000 0.889 444 E CA -0.914 55.347 56.400 -0.230 0.000 0.756 444 E CB 1.969 31.634 29.700 -0.058 0.000 1.131 444 E HN 0.124 nan 8.360 nan 0.000 0.411 445 V N 4.627 124.157 119.914 -0.640 0.000 2.680 445 V HA 0.571 4.691 4.120 -0.000 0.000 0.309 445 V C -1.887 173.738 176.094 -0.782 0.000 1.052 445 V CA -0.482 61.478 62.300 -0.566 0.000 0.908 445 V CB 0.942 32.579 31.823 -0.310 0.000 1.001 445 V HN 0.639 nan 8.190 nan 0.000 0.431 446 Y N 4.827 125.167 120.300 0.066 0.000 2.354 446 Y HA 0.787 5.337 4.550 -0.000 0.000 0.330 446 Y C 0.299 176.167 175.900 -0.053 0.000 1.011 446 Y CA -0.409 57.685 58.100 -0.009 0.000 1.099 446 Y CB 1.984 40.530 38.460 0.143 0.000 1.179 446 Y HN 0.890 nan 8.280 nan 0.000 0.442 447 A N 3.543 126.267 122.820 -0.159 0.000 2.306 447 A HA 0.880 5.200 4.320 -0.000 0.000 0.314 447 A C -1.242 176.080 177.584 -0.438 0.000 1.164 447 A CA -0.251 51.730 52.037 -0.094 0.000 0.822 447 A CB 0.415 19.415 19.000 -0.000 0.000 1.130 447 A HN 0.631 nan 8.150 nan 0.000 0.496 448 F N 0.027 120.051 119.950 0.124 0.000 2.782 448 F HA 0.842 5.369 4.527 -0.000 0.000 0.366 448 F C 0.449 176.262 175.800 0.022 0.000 1.171 448 F CA -0.145 57.892 58.000 0.062 0.000 1.064 448 F CB 1.823 40.849 39.000 0.044 0.000 1.449 448 F HN 0.790 nan 8.300 nan 0.000 0.520 449 A N 0.192 123.122 122.820 0.183 0.000 2.530 449 A HA 0.565 4.885 4.320 -0.000 0.000 0.297 449 A C -1.027 176.549 177.584 -0.013 0.000 1.059 449 A CA -0.657 51.389 52.037 0.016 0.000 0.782 449 A CB 0.410 19.351 19.000 -0.097 0.000 1.301 449 A HN 0.551 nan 8.150 nan 0.000 0.394 450 T N 3.755 118.282 114.554 -0.046 0.000 2.898 450 T HA 0.521 4.871 4.350 -0.000 0.000 0.301 450 T C -2.264 172.400 174.700 -0.061 0.000 1.049 450 T CA -0.092 61.983 62.100 -0.042 0.000 1.095 450 T CB 0.413 69.254 68.868 -0.045 0.000 0.976 450 T HN 0.494 nan 8.240 nan 0.000 0.539 451 P HA 0.298 nan 4.420 nan 0.000 0.285 451 P C -0.211 177.112 177.300 0.038 0.000 1.269 451 P CA -0.886 62.207 63.100 -0.010 0.000 0.844 451 P CB 0.543 32.255 31.700 0.021 0.000 1.094 452 E N 1.529 121.747 120.200 0.031 0.000 2.447 452 E HA 0.020 4.370 4.350 -0.000 0.000 0.259 452 E C -0.881 175.838 176.600 0.199 0.000 1.196 452 E CA -0.397 56.059 56.400 0.093 0.000 0.995 452 E CB 0.733 30.472 29.700 0.064 0.000 0.974 452 E HN 0.394 nan 8.360 nan 0.000 0.465 453 W N 1.685 122.982 121.300 -0.006 0.000 3.256 453 W HA 0.247 4.907 4.660 -0.000 0.000 0.324 453 W C -2.571 173.950 176.519 0.004 0.000 1.196 453 W CA -2.456 54.887 57.345 -0.004 0.000 1.206 453 W CB 1.596 31.051 29.460 -0.007 0.000 1.385 453 W HN 0.436 nan 8.180 nan 0.000 0.522 454 P HA -0.173 nan 4.420 nan 0.000 0.219 454 P C 1.511 178.797 177.300 -0.023 0.000 1.145 454 P CA 2.766 65.687 63.100 -0.299 0.000 0.813 454 P CB 0.008 31.398 31.700 -0.516 0.000 0.771 455 G N -1.109 107.862 108.800 0.285 0.000 2.402 455 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.216 455 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.216 455 G C 0.350 175.366 174.900 0.192 0.000 1.162 455 G CA 0.876 46.175 45.100 0.332 0.000 0.777 455 G HN 0.495 nan 8.290 nan 0.000 0.539 456 S N -2.009 113.811 115.700 0.200 0.000 2.533 456 S HA 0.591 5.061 4.470 -0.000 0.000 0.271 456 S C -0.146 174.534 174.600 0.133 0.000 1.143 456 S CA -0.918 57.361 58.200 0.132 0.000 0.891 456 S CB 2.164 65.433 63.200 0.116 0.000 1.105 456 S HN 0.193 nan 8.310 nan 0.000 0.468 457 R N 0.311 120.875 120.500 0.108 0.000 2.432 457 R HA 0.297 4.637 4.340 -0.000 0.000 0.260 457 R C -0.525 175.877 176.300 0.169 0.000 0.935 457 R CA -0.074 56.098 56.100 0.120 0.000 1.080 457 R CB 0.161 30.512 30.300 0.084 0.000 1.155 457 R HN 0.592 nan 8.270 nan 0.000 0.531 458 D N 0.646 121.141 120.400 0.159 0.000 2.563 458 D HA 0.129 4.769 4.640 -0.000 0.000 0.237 458 D C -0.528 175.898 176.300 0.208 0.000 1.282 458 D CA 0.157 54.260 54.000 0.173 0.000 0.816 458 D CB 0.896 41.720 40.800 0.040 0.000 1.066 458 D HN 0.008 nan 8.370 nan 0.000 0.501 459 K N 0.998 121.529 120.400 0.218 0.000 2.578 459 K HA 0.484 4.804 4.320 -0.000 0.000 0.250 459 K C -0.343 176.344 176.600 0.144 0.000 0.955 459 K CA -0.510 55.883 56.287 0.178 0.000 0.825 459 K CB 2.675 35.233 32.500 0.096 0.000 1.151 459 K HN -0.261 nan 8.250 nan 0.000 0.432 460 R N 1.269 121.844 120.500 0.126 0.000 2.628 460 R HA 0.378 4.718 4.340 -0.000 0.000 0.288 460 R C -0.792 175.479 176.300 -0.048 0.000 0.980 460 R CA -0.814 55.276 56.100 -0.016 0.000 0.891 460 R CB 2.355 32.541 30.300 -0.191 0.000 1.188 460 R HN 0.466 nan 8.270 nan 0.000 0.450 461 T N 3.633 118.149 114.554 -0.063 0.000 2.845 461 T HA 0.408 4.758 4.350 -0.000 0.000 0.288 461 T C 0.250 174.910 174.700 -0.066 0.000 0.980 461 T CA -0.518 61.544 62.100 -0.064 0.000 1.071 461 T CB 0.841 69.674 68.868 -0.058 0.000 0.941 461 T HN 0.166 nan 8.240 nan 0.000 0.487 462 L N 1.973 123.158 121.223 -0.062 0.000 2.334 462 L HA 0.845 5.185 4.340 -0.000 0.000 0.272 462 L C 0.054 177.009 176.870 0.142 0.000 1.020 462 L CA -1.122 53.727 54.840 0.014 0.000 0.812 462 L CB 1.621 43.638 42.059 -0.069 0.000 1.264 462 L HN 0.751 nan 8.230 nan 0.000 0.439 463 A N 1.252 124.243 122.820 0.286 0.000 2.486 463 A HA 0.636 4.956 4.320 -0.000 0.000 0.300 463 A C -1.574 176.267 177.584 0.428 0.000 1.048 463 A CA -0.448 51.763 52.037 0.290 0.000 0.696 463 A CB 1.855 20.893 19.000 0.064 0.000 1.278 463 A HN 0.728 nan 8.150 nan 0.000 0.405 464 c N 3.226 122.044 118.600 0.363 0.000 2.516 464 c HA 0.693 5.263 4.570 -0.000 0.000 0.338 464 c C -1.504 172.801 174.090 0.357 0.000 1.132 464 c CA -0.553 55.936 56.329 0.267 0.000 1.310 464 c CB 0.279 42.714 42.510 -0.126 0.000 1.898 464 c HN 1.146 nan 8.230 nan 0.000 0.452 465 L N 7.996 129.504 121.223 0.476 0.000 2.287 465 L HA 0.745 5.085 4.340 -0.000 0.000 0.287 465 L C -0.750 176.271 176.870 0.251 0.000 1.022 465 L CA -0.146 55.017 54.840 0.539 0.000 0.814 465 L CB 0.883 43.392 42.059 0.750 0.000 1.217 465 L HN 0.628 nan 8.230 nan 0.000 0.420 466 I N 6.066 126.732 120.570 0.159 0.000 2.382 466 I HA 0.423 4.593 4.170 -0.000 0.000 0.286 466 I C -0.266 175.996 176.117 0.243 0.000 1.002 466 I CA -0.468 60.850 61.300 0.031 0.000 1.135 466 I CB 1.444 39.345 38.000 -0.164 0.000 1.288 466 I HN 0.764 nan 8.210 nan 0.000 0.448 467 Q N 4.573 124.542 119.800 0.283 0.000 2.892 467 Q HA 0.509 4.849 4.340 -0.000 0.000 0.307 467 Q C -0.562 175.733 176.000 0.491 0.000 1.039 467 Q CA -1.048 55.041 55.803 0.478 0.000 0.792 467 Q CB 1.060 29.973 28.738 0.291 0.000 1.504 467 Q HN 0.469 nan 8.270 nan 0.000 0.487 468 N N 0.002 118.899 118.700 0.329 0.000 2.686 468 N HA -0.186 4.554 4.740 -0.000 0.000 0.261 468 N C -1.318 174.344 175.510 0.253 0.000 1.001 468 N CA 1.511 54.672 53.050 0.185 0.000 0.764 468 N CB -1.630 36.935 38.487 0.131 0.000 0.898 468 N HN 0.566 nan 8.380 nan 0.000 0.544 469 F N -1.592 118.436 119.950 0.130 0.000 2.640 469 F HA 0.865 5.392 4.527 -0.000 0.000 0.324 469 F C 0.083 176.081 175.800 0.330 0.000 1.077 469 F CA -1.446 56.629 58.000 0.124 0.000 0.965 469 F CB 1.601 40.667 39.000 0.109 0.000 1.351 469 F HN -0.004 nan 8.300 nan 0.000 0.487 470 M N -0.774 119.103 119.600 0.461 0.000 2.529 470 M HA 0.440 4.920 4.480 -0.000 0.000 0.291 470 M C -3.413 173.211 176.300 0.540 0.000 1.093 470 M CA -1.576 54.013 55.300 0.481 0.000 0.890 470 M CB 1.619 34.377 32.600 0.263 0.000 1.794 470 M HN 0.293 nan 8.290 nan 0.000 0.524 471 P HA -0.010 nan 4.420 nan 0.000 0.276 471 P C 0.078 177.484 177.300 0.177 0.000 1.264 471 P CA 0.258 63.527 63.100 0.282 0.000 0.815 471 P CB 0.290 32.081 31.700 0.152 0.000 1.121 472 E N -1.136 118.934 120.200 -0.217 0.000 2.478 472 E HA -0.004 4.346 4.350 -0.000 0.000 0.194 472 E C -0.402 176.107 176.600 -0.153 0.000 1.045 472 E CA 0.178 56.233 56.400 -0.575 0.000 0.868 472 E CB -0.459 28.487 29.700 -1.256 0.000 0.885 472 E HN 0.265 nan 8.360 nan 0.000 0.505 473 D N 2.014 122.349 120.400 -0.107 0.000 2.348 473 D HA 0.181 4.821 4.640 -0.000 0.000 0.259 473 D C -0.526 175.692 176.300 -0.137 0.000 1.296 473 D CA 0.488 54.432 54.000 -0.093 0.000 0.931 473 D CB 0.717 41.486 40.800 -0.052 0.000 1.067 473 D HN 0.277 nan 8.370 nan 0.000 0.503 474 I N 0.764 121.296 120.570 -0.064 0.000 2.647 474 I HA 0.167 4.336 4.170 -0.000 0.000 0.295 474 I C -0.823 175.253 176.117 -0.068 0.000 1.078 474 I CA -0.536 60.708 61.300 -0.094 0.000 1.048 474 I CB 1.852 39.776 38.000 -0.127 0.000 1.239 474 I HN -0.030 nan 8.210 nan 0.000 0.421 475 S N 5.232 120.897 115.700 -0.059 0.000 2.594 475 S HA 0.495 4.965 4.470 -0.000 0.000 0.322 475 S C -0.516 174.028 174.600 -0.093 0.000 1.085 475 S CA -0.441 57.735 58.200 -0.040 0.000 1.116 475 S CB 1.192 64.416 63.200 0.040 0.000 0.979 475 S HN 0.337 nan 8.310 nan 0.000 0.465 476 V N 4.825 124.660 119.914 -0.131 0.000 2.973 476 V HA 0.672 4.792 4.120 -0.000 0.000 0.314 476 V C 0.116 176.051 176.094 -0.264 0.000 1.066 476 V CA -0.350 61.810 62.300 -0.234 0.000 1.021 476 V CB 1.627 33.291 31.823 -0.266 0.000 1.076 476 V HN 0.958 nan 8.190 nan 0.000 0.462 477 Q N 1.083 120.648 119.800 -0.393 0.000 2.919 477 Q HA 0.443 4.783 4.340 -0.000 0.000 0.323 477 Q C -2.356 173.468 176.000 -0.293 0.000 0.829 477 Q CA -1.017 54.643 55.803 -0.238 0.000 0.803 477 Q CB 1.400 30.055 28.738 -0.138 0.000 1.423 477 Q HN 0.515 nan 8.270 nan 0.000 0.478 478 W N 0.201 121.472 121.300 -0.049 0.000 3.031 478 W HA 0.761 5.421 4.660 -0.000 0.000 0.337 478 W C -1.176 175.337 176.519 -0.011 0.000 1.187 478 W CA -0.579 56.755 57.345 -0.019 0.000 1.166 478 W CB 1.739 31.212 29.460 0.021 0.000 1.437 478 W HN 0.529 nan 8.180 nan 0.000 0.551 479 L N 1.453 122.837 121.223 0.267 0.000 2.309 479 L HA 0.640 4.980 4.340 -0.000 0.000 0.261 479 L C -1.134 175.805 176.870 0.115 0.000 1.021 479 L CA -1.243 53.683 54.840 0.143 0.000 0.823 479 L CB 2.230 44.347 42.059 0.096 0.000 1.366 479 L HN 0.484 nan 8.230 nan 0.000 0.423 480 H N 1.621 120.633 119.070 -0.096 0.000 3.243 480 H HA 0.173 4.729 4.556 -0.000 0.000 0.330 480 H C -0.501 174.751 175.328 -0.127 0.000 1.269 480 H CA -0.881 55.028 56.048 -0.233 0.000 1.632 480 H CB 0.465 29.962 29.762 -0.441 0.000 1.982 480 H HN 0.702 nan 8.280 nan 0.000 0.536 481 N N 3.995 122.566 118.700 -0.214 0.000 2.780 481 N HA -0.182 4.558 4.740 -0.000 0.000 0.247 481 N C -0.705 174.726 175.510 -0.132 0.000 1.076 481 N CA 0.816 53.728 53.050 -0.229 0.000 0.688 481 N CB -0.370 37.845 38.487 -0.452 0.000 0.957 481 N HN 0.816 nan 8.380 nan 0.000 0.551 482 E N -3.045 117.120 120.200 -0.058 0.000 3.070 482 E HA -0.188 4.162 4.350 -0.000 0.000 0.285 482 E C -0.937 175.651 176.600 -0.021 0.000 0.972 482 E CA 1.118 57.503 56.400 -0.025 0.000 0.915 482 E CB -1.604 28.080 29.700 -0.026 0.000 1.466 482 E HN 0.294 nan 8.360 nan 0.000 0.432 483 V N 1.561 121.459 119.914 -0.026 0.000 2.349 483 V HA 0.152 4.272 4.120 -0.000 0.000 0.284 483 V C 0.630 176.742 176.094 0.031 0.000 1.014 483 V CA -0.470 61.825 62.300 -0.007 0.000 0.826 483 V CB 1.646 33.449 31.823 -0.032 0.000 1.009 483 V HN 0.151 nan 8.190 nan 0.000 0.431 484 Q N 5.246 125.069 119.800 0.038 0.000 2.388 484 Q HA 0.232 4.572 4.340 -0.000 0.000 0.246 484 Q C -0.059 175.971 176.000 0.050 0.000 1.246 484 Q CA -0.194 55.640 55.803 0.052 0.000 0.895 484 Q CB 0.211 28.973 28.738 0.039 0.000 1.510 484 Q HN 0.649 nan 8.270 nan 0.000 0.503 485 L N 4.872 126.140 121.223 0.076 0.000 2.517 485 L HA -0.034 4.306 4.340 -0.000 0.000 0.294 485 L C -1.787 175.102 176.870 0.032 0.000 1.264 485 L CA -1.101 53.771 54.840 0.053 0.000 0.839 485 L CB -0.336 41.755 42.059 0.053 0.000 1.098 485 L HN 0.554 nan 8.230 nan 0.000 0.525 486 P HA -0.008 nan 4.420 nan 0.000 0.271 486 P C 0.326 177.556 177.300 -0.116 0.000 1.226 486 P CA -0.078 62.993 63.100 -0.049 0.000 0.765 486 P CB 0.478 32.147 31.700 -0.052 0.000 0.835 487 D N 3.774 124.095 120.400 -0.133 0.000 2.170 487 D HA -0.240 4.400 4.640 -0.000 0.000 0.193 487 D C 1.412 177.478 176.300 -0.389 0.000 1.004 487 D CA 1.705 55.550 54.000 -0.258 0.000 0.860 487 D CB 0.106 40.821 40.800 -0.140 0.000 0.931 487 D HN 0.385 nan 8.370 nan 0.000 0.448 488 A N 0.276 122.967 122.820 -0.215 0.000 2.239 488 A HA -0.066 4.254 4.320 -0.000 0.000 0.209 488 A C 2.033 179.513 177.584 -0.174 0.000 1.171 488 A CA 0.322 52.255 52.037 -0.172 0.000 0.768 488 A CB -0.178 18.764 19.000 -0.097 0.000 0.790 488 A HN 0.092 nan 8.150 nan 0.000 0.478 489 R N 0.144 120.509 120.500 -0.225 0.000 2.127 489 R HA 0.029 4.369 4.340 -0.000 0.000 0.217 489 R C 0.480 176.717 176.300 -0.104 0.000 1.074 489 R CA 0.921 56.932 56.100 -0.149 0.000 0.991 489 R CB -0.224 30.006 30.300 -0.117 0.000 0.895 489 R HN 0.925 nan 8.270 nan 0.000 0.450 490 H N -2.331 116.739 119.070 0.001 0.000 2.670 490 H HA 0.437 4.993 4.556 -0.000 0.000 0.361 490 H C -1.083 174.303 175.328 0.095 0.000 1.169 490 H CA -0.595 55.487 56.048 0.057 0.000 1.198 490 H CB 1.875 31.772 29.762 0.225 0.000 1.700 490 H HN -0.227 nan 8.280 nan 0.000 0.542 491 S N 1.270 117.166 115.700 0.326 0.000 2.474 491 S HA 0.312 4.782 4.470 -0.000 0.000 0.321 491 S C -0.906 173.860 174.600 0.277 0.000 1.080 491 S CA -0.471 57.872 58.200 0.237 0.000 1.106 491 S CB 0.556 63.835 63.200 0.132 0.000 0.984 491 S HN 0.686 nan 8.310 nan 0.000 0.464 492 T N 3.877 118.586 114.554 0.259 0.000 2.797 492 T HA 0.515 4.865 4.350 -0.000 0.000 0.279 492 T C 0.565 175.348 174.700 0.138 0.000 0.991 492 T CA -0.600 61.616 62.100 0.193 0.000 0.979 492 T CB 1.485 70.443 68.868 0.150 0.000 0.943 492 T HN 0.800 nan 8.240 nan 0.000 0.444 493 T N 1.781 116.420 114.554 0.142 0.000 2.771 493 T HA 0.391 4.741 4.350 -0.000 0.000 0.290 493 T C -0.110 174.612 174.700 0.036 0.000 1.005 493 T CA -0.858 61.300 62.100 0.095 0.000 0.944 493 T CB 0.500 69.442 68.868 0.123 0.000 1.147 493 T HN 0.289 nan 8.240 nan 0.000 0.534 494 Q N 0.946 120.740 119.800 -0.009 0.000 2.222 494 Q HA 0.433 4.773 4.340 -0.000 0.000 0.252 494 Q C -2.417 173.509 176.000 -0.123 0.000 0.926 494 Q CA -2.266 53.506 55.803 -0.052 0.000 0.899 494 Q CB 0.799 29.506 28.738 -0.051 0.000 1.250 494 Q HN 0.521 nan 8.270 nan 0.000 0.441 495 P HA 0.040 nan 4.420 nan 0.000 0.266 495 P C -0.638 176.516 177.300 -0.243 0.000 1.186 495 P CA 0.516 63.493 63.100 -0.204 0.000 0.767 495 P CB 0.580 32.100 31.700 -0.300 0.000 0.820 496 R N 1.431 121.723 120.500 -0.348 0.000 2.651 496 R HA 0.339 4.679 4.340 -0.000 0.000 0.278 496 R C -0.312 175.973 176.300 -0.025 0.000 1.010 496 R CA -0.974 54.958 56.100 -0.279 0.000 0.896 496 R CB 2.155 32.076 30.300 -0.632 0.000 1.211 496 R HN 0.375 nan 8.270 nan 0.000 0.456 497 K N 0.804 121.255 120.400 0.084 0.000 2.138 497 K HA 0.293 4.613 4.320 -0.000 0.000 0.251 497 K C 0.040 176.688 176.600 0.080 0.000 1.015 497 K CA -0.160 56.106 56.287 -0.034 0.000 0.917 497 K CB 0.913 33.349 32.500 -0.107 0.000 1.021 497 K HN 0.646 nan 8.250 nan 0.000 0.485 498 T N -2.525 112.011 114.554 -0.031 0.000 2.901 498 T HA 0.241 4.591 4.350 -0.000 0.000 0.293 498 T C 0.345 175.012 174.700 -0.056 0.000 1.084 498 T CA -1.101 61.003 62.100 0.007 0.000 1.008 498 T CB 1.527 70.405 68.868 0.017 0.000 1.170 498 T HN 0.532 nan 8.240 nan 0.000 0.509 499 K N 0.031 120.406 120.400 -0.040 0.000 2.665 499 K HA 0.154 4.474 4.320 -0.000 0.000 0.196 499 K C 1.093 177.662 176.600 -0.052 0.000 1.021 499 K CA 0.305 56.565 56.287 -0.044 0.000 1.066 499 K CB -0.810 31.671 32.500 -0.032 0.000 0.849 499 K HN 0.825 nan 8.250 nan 0.000 0.500 500 G N -0.021 108.739 108.800 -0.067 0.000 3.969 500 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.291 500 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.291 500 G C 0.168 175.009 174.900 -0.098 0.000 1.016 500 G CA 0.155 45.218 45.100 -0.063 0.000 0.819 500 G HN 0.309 nan 8.290 nan 0.000 0.493 501 S N -2.989 112.626 115.700 -0.141 0.000 3.143 501 S HA -0.152 4.318 4.470 -0.000 0.000 0.291 501 S C 0.963 175.364 174.600 -0.332 0.000 1.294 501 S CA 1.294 59.370 58.200 -0.206 0.000 1.115 501 S CB -1.794 61.328 63.200 -0.131 0.000 1.318 501 S HN 1.619 nan 8.310 nan 0.000 0.685 502 G N -0.317 108.292 108.800 -0.319 0.000 2.644 502 G HA2 0.721 4.681 3.960 -0.000 0.000 0.307 502 G HA3 0.721 4.681 3.960 -0.000 0.000 0.307 502 G C -0.517 174.061 174.900 -0.537 0.000 1.250 502 G CA -1.159 43.707 45.100 -0.390 0.000 0.996 502 G HN 0.265 nan 8.290 nan 0.000 0.489 503 F N -0.801 118.872 119.950 -0.461 0.000 2.518 503 F HA 0.758 5.285 4.527 -0.000 0.000 0.338 503 F C -0.096 175.518 175.800 -0.309 0.000 1.065 503 F CA -0.685 57.002 58.000 -0.522 0.000 1.012 503 F CB 1.942 40.447 39.000 -0.825 0.000 1.297 503 F HN 0.489 nan 8.300 nan 0.000 0.489 504 F N -0.054 119.936 119.950 0.068 0.000 2.604 504 F HA 0.748 5.275 4.527 -0.000 0.000 0.316 504 F C -2.091 173.796 175.800 0.144 0.000 1.136 504 F CA -1.210 56.915 58.000 0.208 0.000 0.989 504 F CB 0.804 39.795 39.000 -0.015 0.000 1.258 504 F HN 0.410 nan 8.300 nan 0.000 0.451 505 V N 5.272 125.342 119.914 0.259 0.000 2.823 505 V HA 0.633 4.753 4.120 -0.000 0.000 0.312 505 V C -1.655 174.541 176.094 0.170 0.000 1.072 505 V CA -1.011 61.336 62.300 0.078 0.000 0.937 505 V CB 2.307 34.206 31.823 0.127 0.000 1.013 505 V HN 0.865 nan 8.190 nan 0.000 0.430 506 F N 3.347 123.408 119.950 0.185 0.000 2.492 506 F HA 0.694 5.221 4.527 -0.000 0.000 0.327 506 F C 0.373 176.250 175.800 0.129 0.000 1.079 506 F CA -0.508 57.600 58.000 0.180 0.000 0.967 506 F CB 2.318 41.440 39.000 0.203 0.000 1.169 506 F HN 0.526 nan 8.300 nan 0.000 0.472 507 S N 3.158 119.075 115.700 0.362 0.000 2.536 507 S HA 0.614 5.084 4.470 -0.000 0.000 0.287 507 S C -1.278 173.524 174.600 0.337 0.000 1.101 507 S CA -0.702 57.668 58.200 0.283 0.000 0.950 507 S CB 1.611 64.907 63.200 0.159 0.000 1.056 507 S HN 0.748 nan 8.310 nan 0.000 0.481 508 R N 3.250 123.943 120.500 0.322 0.000 2.532 508 R HA 0.659 4.999 4.340 -0.000 0.000 0.297 508 R C -2.075 174.326 176.300 0.168 0.000 0.984 508 R CA -0.715 55.516 56.100 0.219 0.000 0.884 508 R CB 1.274 31.634 30.300 0.101 0.000 1.182 508 R HN 0.505 nan 8.270 nan 0.000 0.442 509 L N 4.048 125.262 121.223 -0.016 0.000 2.462 509 L HA 0.382 4.722 4.340 -0.000 0.000 0.255 509 L C -0.759 175.987 176.870 -0.206 0.000 1.076 509 L CA -0.173 54.511 54.840 -0.259 0.000 0.920 509 L CB 1.354 42.817 42.059 -0.993 0.000 1.214 509 L HN 0.685 nan 8.230 nan 0.000 0.472 510 E N 1.938 122.078 120.200 -0.100 0.000 2.467 510 E HA 0.294 4.644 4.350 -0.000 0.000 0.264 510 E C -0.786 175.783 176.600 -0.053 0.000 1.020 510 E CA 0.226 56.589 56.400 -0.062 0.000 0.945 510 E CB 1.169 30.849 29.700 -0.034 0.000 0.942 510 E HN 0.410 nan 8.360 nan 0.000 0.449 511 V N 1.999 121.916 119.914 0.005 0.000 3.040 511 V HA 0.304 4.424 4.120 -0.000 0.000 0.312 511 V C -0.234 175.951 176.094 0.151 0.000 1.115 511 V CA -0.844 61.507 62.300 0.084 0.000 0.998 511 V CB 2.617 34.524 31.823 0.141 0.000 1.042 511 V HN 0.682 nan 8.190 nan 0.000 0.433 512 T N 2.122 116.761 114.554 0.142 0.000 2.859 512 T HA 0.330 4.680 4.350 -0.000 0.000 0.281 512 T C 0.969 175.634 174.700 -0.060 0.000 1.005 512 T CA -0.434 61.707 62.100 0.067 0.000 1.025 512 T CB 1.764 70.631 68.868 -0.003 0.000 0.977 512 T HN 0.720 nan 8.240 nan 0.000 0.458 513 R N 2.331 122.601 120.500 -0.383 0.000 2.133 513 R HA -0.245 4.095 4.340 -0.000 0.000 0.245 513 R C 2.389 178.106 176.300 -0.971 0.000 1.137 513 R CA 2.233 57.499 56.100 -1.390 0.000 0.947 513 R CB -0.766 28.991 30.300 -0.904 0.000 0.865 513 R HN 0.789 nan 8.270 nan 0.000 0.437 514 A N 0.930 123.481 122.820 -0.448 0.000 1.915 514 A HA -0.287 4.033 4.320 -0.000 0.000 0.220 514 A C 1.967 179.461 177.584 -0.150 0.000 1.198 514 A CA 2.207 54.090 52.037 -0.257 0.000 0.647 514 A CB -0.691 18.231 19.000 -0.131 0.000 0.825 514 A HN 0.658 nan 8.150 nan 0.000 0.456 515 E N -1.548 118.629 120.200 -0.038 0.000 2.150 515 E HA -0.199 4.151 4.350 -0.000 0.000 0.193 515 E C 1.738 178.569 176.600 0.385 0.000 0.985 515 E CA 1.391 57.910 56.400 0.198 0.000 0.814 515 E CB -0.264 29.544 29.700 0.179 0.000 0.752 515 E HN 1.068 nan 8.360 nan 0.000 0.466 516 W N 1.188 122.627 121.300 0.231 0.000 2.905 516 W HA 0.152 4.812 4.660 -0.000 0.000 0.251 516 W C 1.122 177.736 176.519 0.159 0.000 1.305 516 W CA 0.087 57.565 57.345 0.222 0.000 1.465 516 W CB -0.002 29.460 29.460 0.003 0.000 1.122 516 W HN -0.112 nan 8.180 nan 0.000 0.659 517 E N 0.572 120.766 120.200 -0.010 0.000 2.250 517 E HA -0.175 4.175 4.350 -0.000 0.000 0.192 517 E C 2.048 178.697 176.600 0.082 0.000 0.986 517 E CA 0.741 57.144 56.400 0.004 0.000 0.849 517 E CB -0.197 29.401 29.700 -0.170 0.000 0.797 517 E HN 0.474 nan 8.360 nan 0.000 0.482 518 Q N 1.081 120.945 119.800 0.106 0.000 2.167 518 Q HA -0.087 4.253 4.340 -0.000 0.000 0.202 518 Q C 0.357 176.436 176.000 0.133 0.000 0.970 518 Q CA 1.035 56.897 55.803 0.098 0.000 0.855 518 Q CB 0.379 29.179 28.738 0.104 0.000 0.911 518 Q HN -0.122 nan 8.270 nan 0.000 0.438 519 K N -1.796 118.764 120.400 0.266 0.000 2.703 519 K HA 0.053 4.373 4.320 -0.000 0.000 0.285 519 K C -1.212 175.663 176.600 0.458 0.000 1.014 519 K CA -0.350 56.108 56.287 0.284 0.000 0.858 519 K CB 0.995 33.609 32.500 0.191 0.000 1.467 519 K HN -0.171 nan 8.250 nan 0.000 0.383 520 D N 0.734 121.348 120.400 0.357 0.000 2.324 520 D HA -0.007 4.633 4.640 -0.000 0.000 0.212 520 D C -0.489 176.063 176.300 0.421 0.000 0.984 520 D CA 0.548 54.742 54.000 0.324 0.000 0.885 520 D CB 0.517 41.414 40.800 0.162 0.000 0.996 520 D HN 0.422 nan 8.370 nan 0.000 0.505 521 E N 0.793 121.217 120.200 0.373 0.000 2.463 521 E HA -0.005 4.345 4.350 -0.000 0.000 0.248 521 E C -0.816 176.116 176.600 0.553 0.000 1.106 521 E CA 0.326 56.940 56.400 0.356 0.000 0.946 521 E CB 0.169 29.996 29.700 0.211 0.000 0.971 521 E HN -0.073 nan 8.360 nan 0.000 0.478 522 F N 3.606 123.657 119.950 0.169 0.000 2.467 522 F HA 0.436 4.963 4.527 -0.000 0.000 0.336 522 F C 0.287 176.226 175.800 0.231 0.000 1.123 522 F CA -0.829 57.296 58.000 0.209 0.000 0.964 522 F CB 0.962 40.051 39.000 0.149 0.000 1.136 522 F HN 0.223 nan 8.300 nan 0.000 0.447 523 I N 3.027 123.811 120.570 0.356 0.000 2.441 523 I HA 0.306 4.476 4.170 -0.000 0.000 0.295 523 I C -0.754 175.494 176.117 0.218 0.000 0.994 523 I CA -0.756 60.684 61.300 0.233 0.000 1.144 523 I CB 1.894 39.968 38.000 0.124 0.000 1.314 523 I HN 0.552 nan 8.210 nan 0.000 0.445 524 c N 7.588 126.147 118.600 -0.069 0.000 2.357 524 c HA 0.448 5.018 4.570 -0.000 0.000 0.300 524 c C 0.537 174.386 174.090 -0.402 0.000 1.074 524 c CA -0.615 55.358 56.329 -0.594 0.000 1.566 524 c CB -0.516 41.382 42.510 -1.020 0.000 1.791 524 c HN 0.903 nan 8.230 nan 0.000 0.415 525 R N 3.309 123.637 120.500 -0.287 0.000 2.726 525 R HA 0.681 5.021 4.340 -0.000 0.000 0.272 525 R C -0.204 175.957 176.300 -0.232 0.000 1.097 525 R CA 0.443 56.430 56.100 -0.188 0.000 1.198 525 R CB 0.733 30.977 30.300 -0.093 0.000 1.114 525 R HN 0.872 nan 8.270 nan 0.000 0.550 526 A N 1.458 124.189 122.820 -0.149 0.000 2.517 526 A HA 0.480 4.800 4.320 -0.000 0.000 0.297 526 A C -1.678 175.881 177.584 -0.041 0.000 1.050 526 A CA -0.689 51.263 52.037 -0.143 0.000 0.694 526 A CB 1.839 20.722 19.000 -0.195 0.000 1.277 526 A HN 0.416 nan 8.150 nan 0.000 0.400 527 V N 2.645 122.562 119.914 0.006 0.000 2.409 527 V HA 0.564 4.684 4.120 -0.000 0.000 0.291 527 V C -0.359 175.831 176.094 0.160 0.000 1.020 527 V CA -0.223 62.151 62.300 0.123 0.000 0.848 527 V CB 1.200 33.138 31.823 0.193 0.000 0.990 527 V HN 1.045 nan 8.190 nan 0.000 0.430 528 H N 1.748 120.888 119.070 0.116 0.000 2.928 528 H HA 0.357 4.913 4.556 -0.000 0.000 0.371 528 H C 0.792 176.271 175.328 0.252 0.000 1.186 528 H CA -0.548 55.588 56.048 0.147 0.000 1.134 528 H CB 2.315 32.106 29.762 0.047 0.000 1.824 528 H HN 0.655 nan 8.280 nan 0.000 0.554 529 E N 2.196 122.728 120.200 0.552 0.000 2.338 529 E HA -0.096 4.254 4.350 -0.000 0.000 0.197 529 E C 0.762 177.559 176.600 0.327 0.000 1.007 529 E CA 1.035 57.748 56.400 0.522 0.000 0.849 529 E CB 0.171 30.138 29.700 0.445 0.000 0.774 529 E HN 0.596 nan 8.360 nan 0.000 0.506 530 A N 1.604 124.668 122.820 0.406 0.000 2.353 530 A HA 0.492 4.812 4.320 -0.000 0.000 0.218 530 A C 0.983 178.569 177.584 0.003 0.000 1.760 530 A CA 0.430 52.523 52.037 0.093 0.000 0.638 530 A CB -1.110 17.842 19.000 -0.079 0.000 1.280 530 A HN 0.333 nan 8.150 nan 0.000 0.511 531 A N -0.099 122.694 122.820 -0.045 0.000 2.354 531 A HA 0.159 4.479 4.320 -0.000 0.000 0.290 531 A C 0.530 178.087 177.584 -0.046 0.000 1.037 531 A CA 1.074 53.082 52.037 -0.048 0.000 1.257 531 A CB -0.633 18.343 19.000 -0.041 0.000 0.757 531 A HN 0.705 nan 8.150 nan 0.000 0.335 532 S N 2.859 118.533 115.700 -0.045 0.000 2.681 532 S HA 0.748 5.218 4.470 -0.000 0.000 0.299 532 S C -1.201 173.376 174.600 -0.039 0.000 1.113 532 S CA -0.297 57.876 58.200 -0.046 0.000 1.013 532 S CB 1.501 64.679 63.200 -0.037 0.000 1.076 532 S HN 0.822 nan 8.310 nan 0.000 0.534 533 P HA 0.152 nan 4.420 nan 0.000 0.268 533 P C 0.353 177.618 177.300 -0.059 0.000 1.248 533 P CA 0.159 63.232 63.100 -0.044 0.000 0.851 533 P CB 0.237 31.918 31.700 -0.031 0.000 1.238 534 S N -0.807 114.862 115.700 -0.053 0.000 2.583 534 S HA 0.179 4.649 4.470 -0.000 0.000 0.239 534 S C 0.648 175.201 174.600 -0.078 0.000 0.966 534 S CA -0.335 57.831 58.200 -0.057 0.000 0.973 534 S CB -0.303 62.882 63.200 -0.025 0.000 0.794 534 S HN -0.007 nan 8.310 nan 0.000 0.463 535 Q N -0.145 119.592 119.800 -0.106 0.000 2.452 535 Q HA -0.153 4.187 4.340 -0.000 0.000 0.248 535 Q C -0.207 175.797 176.000 0.008 0.000 0.874 535 Q CA 1.492 57.227 55.803 -0.114 0.000 1.208 535 Q CB -2.443 26.074 28.738 -0.367 0.000 1.569 535 Q HN 0.645 nan 8.270 nan 0.000 0.579 536 T N -0.773 113.782 114.554 0.002 0.000 2.950 536 T HA 0.783 5.133 4.350 -0.000 0.000 0.288 536 T C -0.598 174.092 174.700 -0.016 0.000 1.035 536 T CA -0.551 61.559 62.100 0.017 0.000 1.028 536 T CB 2.288 71.169 68.868 0.022 0.000 1.109 536 T HN -0.029 nan 8.240 nan 0.000 0.514 537 V N 2.555 122.448 119.914 -0.036 0.000 2.775 537 V HA 0.408 4.528 4.120 -0.000 0.000 0.295 537 V C -1.149 174.889 176.094 -0.093 0.000 1.226 537 V CA -0.852 61.407 62.300 -0.068 0.000 0.934 537 V CB 1.865 33.633 31.823 -0.092 0.000 1.056 537 V HN 0.980 nan 8.190 nan 0.000 0.436 538 Q N 3.837 123.586 119.800 -0.084 0.000 2.495 538 Q HA 0.920 5.260 4.340 -0.000 0.000 0.287 538 Q C -1.100 174.849 176.000 -0.086 0.000 1.078 538 Q CA -1.320 54.427 55.803 -0.094 0.000 0.793 538 Q CB 3.351 32.055 28.738 -0.057 0.000 1.459 538 Q HN 0.521 nan 8.270 nan 0.000 0.422 539 R N 0.280 120.728 120.500 -0.087 0.000 2.515 539 R HA 0.661 5.001 4.340 -0.000 0.000 0.291 539 R C -1.386 174.904 176.300 -0.016 0.000 1.046 539 R CA 0.055 56.117 56.100 -0.063 0.000 0.914 539 R CB 2.099 32.339 30.300 -0.100 0.000 1.191 539 R HN 0.874 nan 8.270 nan 0.000 0.435 540 A N 2.543 125.372 122.820 0.015 0.000 2.327 540 A HA 0.650 4.970 4.320 -0.000 0.000 0.255 540 A C -0.529 177.091 177.584 0.060 0.000 1.099 540 A CA -0.179 51.898 52.037 0.066 0.000 0.801 540 A CB 0.921 19.959 19.000 0.064 0.000 1.062 540 A HN 0.621 nan 8.150 nan 0.000 0.496 541 V N -0.722 119.258 119.914 0.110 0.000 3.230 541 V HA 0.794 4.914 4.120 -0.000 0.000 0.302 541 V C -1.075 175.043 176.094 0.039 0.000 1.421 541 V CA 0.604 62.938 62.300 0.056 0.000 1.065 541 V CB 2.218 34.095 31.823 0.091 0.000 1.097 541 V HN 2.361 nan 8.190 nan 0.000 0.460 542 S N 0.077 115.732 115.700 -0.074 0.000 2.735 542 S HA 0.470 4.940 4.470 -0.000 0.000 0.279 542 S C -1.361 173.105 174.600 -0.223 0.000 0.989 542 S CA -0.275 57.828 58.200 -0.163 0.000 0.883 542 S CB 0.316 63.491 63.200 -0.042 0.000 1.117 542 S HN 1.594 nan 8.310 nan 0.000 0.458 543 V N 2.412 122.118 119.914 -0.347 0.000 2.743 543 V HA 0.659 4.779 4.120 -0.000 0.000 0.301 543 V C 0.728 176.674 176.094 -0.247 0.000 1.057 543 V CA -0.499 61.578 62.300 -0.371 0.000 1.006 543 V CB 0.324 31.742 31.823 -0.674 0.000 1.024 543 V HN 1.129 nan 8.190 nan 0.000 0.473 544 N N 0.000 118.590 118.700 -0.184 0.000 1.763 544 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 544 N CA 0.000 52.988 53.050 -0.104 0.000 0.885 544 N CB 0.000 38.438 38.487 -0.082 0.000 1.341 544 N HN 0.000 nan 8.380 nan 0.000 0.667