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 2ovj_1_A DATA FIRST_RESID 346 DATA SEQUENCE SMEGMLADFV SQTSPMIPSI VVHCVNEIEQ RGLTETGLYR ISGCDRTVKE DATA SEQUENCE LKEKFLRVKT VPLLSKVDDI HAICSLLKDF LRNLKEPLLT FRLNRAFMEA DATA SEQUENCE AEITDEDNSI AAMYQAVGEL PQANRDTLAF LMIHLQRVAQ SPHTKMDVAN DATA SEQUENCE LAKVFGPTIV AHAVPNPDPV TMLQDIKRQP KVVERLLSLP LEYWSQFMMV DATA SEQUENCE E VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 346 S HA 0.000 nan 4.470 nan 0.000 0.327 346 S C 0.000 174.624 174.600 0.039 0.000 1.055 346 S CA 0.000 58.216 58.200 0.027 0.000 1.107 346 S CB 0.000 63.205 63.200 0.009 0.000 0.593 347 M N 2.638 122.270 119.600 0.053 0.000 2.493 347 M HA 0.262 4.763 4.480 0.036 0.000 0.244 347 M C 1.255 177.615 176.300 0.100 0.000 1.182 347 M CA 0.247 55.587 55.300 0.065 0.000 0.981 347 M CB -1.120 31.517 32.600 0.061 0.000 1.551 347 M HN 0.747 nan 8.290 nan 0.000 0.476 348 E N 1.032 121.298 120.200 0.109 0.000 2.085 348 E HA 0.012 4.383 4.350 0.036 0.000 0.194 348 E C 1.226 177.988 176.600 0.271 0.000 0.994 348 E CA 0.837 57.364 56.400 0.211 0.000 0.801 348 E CB 0.108 29.849 29.700 0.068 0.000 0.743 348 E HN 0.625 nan 8.360 nan 0.000 0.453 349 G N 0.587 109.471 108.800 0.140 0.000 2.642 349 G HA2 -0.278 3.704 3.960 0.036 0.000 0.231 349 G HA3 -0.278 3.704 3.960 0.036 0.000 0.231 349 G C -0.137 174.845 174.900 0.137 0.000 1.338 349 G CA -0.167 44.996 45.100 0.104 0.000 0.883 349 G HN -0.004 nan 8.290 nan 0.000 0.570 350 M N 0.259 119.915 119.600 0.093 0.000 2.342 350 M HA 0.339 4.841 4.480 0.036 0.000 0.332 350 M C 1.690 178.089 176.300 0.165 0.000 1.166 350 M CA -0.693 54.644 55.300 0.060 0.000 1.086 350 M CB 1.008 33.623 32.600 0.024 0.000 1.541 350 M HN 0.771 nan 8.290 nan 0.000 0.462 351 L N 3.635 124.925 121.223 0.113 0.000 2.051 351 L HA -0.201 4.161 4.340 0.036 0.000 0.214 351 L C 2.135 179.144 176.870 0.232 0.000 1.076 351 L CA 2.617 57.573 54.840 0.194 0.000 0.758 351 L CB -0.696 41.400 42.059 0.062 0.000 0.890 351 L HN 0.893 nan 8.230 nan 0.000 0.433 352 A N -1.324 121.561 122.820 0.107 0.000 2.125 352 A HA -0.196 4.145 4.320 0.036 0.000 0.219 352 A C 1.827 179.422 177.584 0.019 0.000 1.156 352 A CA 1.625 53.700 52.037 0.063 0.000 0.671 352 A CB -0.747 18.270 19.000 0.028 0.000 0.794 352 A HN 0.559 nan 8.150 nan 0.000 0.459 353 D N -1.278 119.096 120.400 -0.045 0.000 2.348 353 D HA -0.018 4.644 4.640 0.036 0.000 0.216 353 D C 0.454 176.513 176.300 -0.401 0.000 0.970 353 D CA 0.819 54.662 54.000 -0.262 0.000 0.889 353 D CB -0.178 40.357 40.800 -0.443 0.000 0.912 353 D HN 0.564 nan 8.370 nan 0.000 0.524 354 F N -0.304 119.692 119.950 0.075 0.000 2.653 354 F HA 0.126 4.670 4.527 0.030 0.000 0.304 354 F C 0.749 176.578 175.800 0.048 0.000 1.092 354 F CA -0.444 57.611 58.000 0.092 0.000 1.279 354 F CB 0.483 39.606 39.000 0.205 0.000 1.044 354 F HN -0.267 nan 8.300 nan 0.000 0.564 355 V N -2.554 117.443 119.914 0.139 0.000 3.046 355 V HA 0.827 4.969 4.120 0.036 0.000 0.316 355 V C 0.118 176.234 176.094 0.036 0.000 1.104 355 V CA -0.805 61.543 62.300 0.079 0.000 1.006 355 V CB 1.408 33.271 31.823 0.066 0.000 1.058 355 V HN 0.032 nan 8.190 nan 0.000 0.440 356 S N 1.271 116.985 115.700 0.023 0.000 2.690 356 S HA 0.389 4.881 4.470 0.036 0.000 0.285 356 S C 0.651 175.258 174.600 0.010 0.000 1.135 356 S CA -0.214 57.993 58.200 0.012 0.000 1.020 356 S CB 1.171 64.377 63.200 0.010 0.000 1.159 356 S HN 0.796 nan 8.310 nan 0.000 0.534 357 Q N 0.499 120.303 119.800 0.007 0.000 2.378 357 Q HA 0.090 4.451 4.340 0.036 0.000 0.205 357 Q C 0.385 176.391 176.000 0.009 0.000 0.954 357 Q CA 0.887 56.695 55.803 0.008 0.000 0.901 357 Q CB -0.216 28.526 28.738 0.006 0.000 0.981 357 Q HN 0.864 nan 8.270 nan 0.000 0.483 358 T N -1.723 112.836 114.554 0.007 0.000 2.882 358 T HA 0.468 4.840 4.350 0.036 0.000 0.287 358 T C 0.121 174.825 174.700 0.007 0.000 0.992 358 T CA -0.834 61.270 62.100 0.007 0.000 1.076 358 T CB 1.857 70.727 68.868 0.003 0.000 0.961 358 T HN -0.179 nan 8.240 nan 0.000 0.490 359 S N 3.283 118.990 115.700 0.012 0.000 2.617 359 S HA 0.587 5.078 4.470 0.036 0.000 0.283 359 S C -2.154 172.453 174.600 0.011 0.000 1.189 359 S CA -1.052 57.158 58.200 0.017 0.000 1.036 359 S CB 0.594 63.814 63.200 0.033 0.000 1.014 359 S HN 0.781 nan 8.310 nan 0.000 0.522 360 P HA 0.215 nan 4.420 nan 0.000 0.275 360 P C -1.080 176.209 177.300 -0.018 0.000 1.227 360 P CA -0.192 62.917 63.100 0.015 0.000 0.781 360 P CB 0.340 32.054 31.700 0.025 0.000 0.906 361 M N 3.601 123.198 119.600 -0.005 0.000 2.497 361 M HA 0.292 4.794 4.480 0.036 0.000 0.336 361 M C -0.211 176.075 176.300 -0.024 0.000 1.378 361 M CA 0.261 55.556 55.300 -0.008 0.000 1.375 361 M CB -0.461 32.146 32.600 0.012 0.000 1.337 361 M HN 0.210 nan 8.290 nan 0.000 0.461 362 I N 3.822 124.349 120.570 -0.072 0.000 2.498 362 I HA 0.474 4.665 4.170 0.036 0.000 0.290 362 I C -2.319 173.738 176.117 -0.099 0.000 1.032 362 I CA -2.268 58.958 61.300 -0.124 0.000 1.073 362 I CB 2.202 40.001 38.000 -0.334 0.000 1.251 362 I HN 0.284 nan 8.210 nan 0.000 0.426 363 P HA 0.075 nan 4.420 nan 0.000 0.271 363 P C 0.711 177.933 177.300 -0.130 0.000 1.218 363 P CA -0.048 63.025 63.100 -0.045 0.000 0.780 363 P CB 1.012 32.669 31.700 -0.072 0.000 0.901 364 S N 2.604 118.274 115.700 -0.048 0.000 2.365 364 S HA -0.214 4.278 4.470 0.036 0.000 0.225 364 S C 1.722 176.328 174.600 0.011 0.000 1.039 364 S CA 1.359 59.597 58.200 0.064 0.000 1.033 364 S CB -0.909 62.392 63.200 0.168 0.000 0.887 364 S HN 0.521 nan 8.310 nan 0.000 0.447 365 I N 0.863 121.223 120.570 -0.349 0.000 2.208 365 I HA -0.146 4.046 4.170 0.036 0.000 0.245 365 I C 1.999 177.824 176.117 -0.486 0.000 1.097 365 I CA 1.460 62.254 61.300 -0.843 0.000 1.363 365 I CB -0.145 36.924 38.000 -1.551 0.000 1.051 365 I HN 0.233 nan 8.210 nan 0.000 0.413 366 V N 0.330 120.016 119.914 -0.379 0.000 2.358 366 V HA -0.230 3.911 4.120 0.036 0.000 0.246 366 V C 2.437 178.528 176.094 -0.004 0.000 1.047 366 V CA 1.644 63.860 62.300 -0.141 0.000 1.035 366 V CB -0.397 31.396 31.823 -0.050 0.000 0.658 366 V HN 0.323 nan 8.190 nan 0.000 0.452 367 V N -0.321 119.512 119.914 -0.133 0.000 2.287 367 V HA -0.287 3.855 4.120 0.036 0.000 0.248 367 V C 2.411 178.469 176.094 -0.061 0.000 1.053 367 V CA 2.133 64.343 62.300 -0.149 0.000 1.027 367 V CB -0.925 30.689 31.823 -0.348 0.000 0.646 367 V HN 0.616 nan 8.190 nan 0.000 0.447 368 H N -1.358 117.707 119.070 -0.009 0.000 2.395 368 H HA -0.115 4.462 4.556 0.036 0.000 0.299 368 H C 2.478 177.826 175.328 0.034 0.000 1.070 368 H CA 1.918 57.994 56.048 0.047 0.000 1.356 368 H CB -0.189 29.662 29.762 0.149 0.000 1.401 368 H HN 0.434 nan 8.280 nan 0.000 0.524 369 C N 0.215 119.569 119.300 0.090 0.000 2.453 369 C HA -0.084 4.398 4.460 0.036 0.000 0.277 369 C C 3.010 177.999 174.990 -0.002 0.000 1.262 369 C CA 0.545 59.590 59.018 0.045 0.000 1.718 369 C CB -0.807 26.939 27.740 0.009 0.000 2.031 369 C HN 0.278 nan 8.230 nan 0.000 0.480 370 V N 1.561 121.447 119.914 -0.046 0.000 2.407 370 V HA -0.215 3.927 4.120 0.036 0.000 0.248 370 V C 2.241 178.237 176.094 -0.163 0.000 1.055 370 V CA 2.387 64.515 62.300 -0.286 0.000 1.049 370 V CB -0.941 30.665 31.823 -0.361 0.000 0.662 370 V HN 0.602 nan 8.190 nan 0.000 0.455 371 N N 0.398 119.077 118.700 -0.034 0.000 2.036 371 N HA -0.228 4.534 4.740 0.036 0.000 0.195 371 N C 1.835 177.343 175.510 -0.004 0.000 1.037 371 N CA 1.851 54.892 53.050 -0.015 0.000 0.855 371 N CB -0.137 38.338 38.487 -0.019 0.000 1.033 371 N HN 0.402 nan 8.380 nan 0.000 0.423 372 E N -0.111 120.097 120.200 0.014 0.000 2.106 372 E HA -0.109 4.263 4.350 0.036 0.000 0.192 372 E C 1.980 178.582 176.600 0.003 0.000 0.984 372 E CA 0.573 56.983 56.400 0.016 0.000 0.806 372 E CB -0.189 29.528 29.700 0.028 0.000 0.750 372 E HN 0.480 nan 8.360 nan 0.000 0.458 373 I N 1.459 122.028 120.570 -0.000 0.000 2.315 373 I HA -0.175 4.017 4.170 0.036 0.000 0.248 373 I C 2.121 178.290 176.117 0.085 0.000 1.117 373 I CA 1.012 62.336 61.300 0.040 0.000 1.404 373 I CB -1.028 37.044 38.000 0.121 0.000 1.071 373 I HN 0.063 nan 8.210 nan 0.000 0.419 374 E N 0.550 120.792 120.200 0.069 0.000 2.110 374 E HA -0.193 4.179 4.350 0.036 0.000 0.193 374 E C 2.111 178.736 176.600 0.042 0.000 0.988 374 E CA 0.852 57.298 56.400 0.077 0.000 0.804 374 E CB -0.075 29.650 29.700 0.043 0.000 0.745 374 E HN 0.533 nan 8.360 nan 0.000 0.458 375 Q N -0.057 119.758 119.800 0.024 0.000 2.172 375 Q HA -0.079 4.283 4.340 0.036 0.000 0.200 375 Q C 1.594 177.599 176.000 0.008 0.000 0.964 375 Q CA 1.084 56.896 55.803 0.015 0.000 0.855 375 Q CB 0.185 28.930 28.738 0.012 0.000 0.918 375 Q HN 0.400 nan 8.270 nan 0.000 0.444 376 R N -2.616 117.886 120.500 0.003 0.000 2.478 376 R HA 0.273 4.635 4.340 0.036 0.000 0.377 376 R C 1.223 177.507 176.300 -0.027 0.000 0.853 376 R CA 0.501 56.593 56.100 -0.013 0.000 1.113 376 R CB -0.284 30.003 30.300 -0.021 0.000 1.725 376 R HN 0.037 nan 8.270 nan 0.000 0.524 377 G N 0.982 109.775 108.800 -0.011 0.000 2.796 377 G HA2 0.090 4.072 3.960 0.036 0.000 0.210 377 G HA3 0.090 4.072 3.960 0.036 0.000 0.210 377 G C 1.166 176.074 174.900 0.014 0.000 1.146 377 G CA -0.139 44.947 45.100 -0.023 0.000 0.779 377 G HN 0.114 nan 8.290 nan 0.000 0.535 378 L N 1.801 123.049 121.223 0.042 0.000 2.610 378 L HA 0.091 4.453 4.340 0.036 0.000 0.232 378 L C 2.343 179.272 176.870 0.098 0.000 1.149 378 L CA 1.112 55.995 54.840 0.071 0.000 0.872 378 L CB -0.140 41.965 42.059 0.076 0.000 0.992 378 L HN 0.282 nan 8.230 nan 0.000 0.447 379 T N -5.068 109.511 114.554 0.043 0.000 3.069 379 T HA 0.168 4.539 4.350 0.036 0.000 0.252 379 T C 0.637 175.352 174.700 0.024 0.000 1.053 379 T CA -0.290 61.812 62.100 0.003 0.000 0.964 379 T CB 0.196 68.995 68.868 -0.115 0.000 1.005 379 T HN 0.091 nan 8.240 nan 0.000 0.532 380 E N 3.182 123.403 120.200 0.034 0.000 2.216 380 E HA 0.324 4.696 4.350 0.036 0.000 0.279 380 E C -0.034 176.623 176.600 0.095 0.000 0.997 380 E CA -0.297 56.128 56.400 0.042 0.000 0.817 380 E CB 1.714 31.401 29.700 -0.022 0.000 1.096 380 E HN 0.484 nan 8.360 nan 0.000 0.393 381 T N -1.549 113.072 114.554 0.111 0.000 2.913 381 T HA 0.433 4.805 4.350 0.036 0.000 0.297 381 T C 1.062 175.843 174.700 0.135 0.000 1.029 381 T CA 0.107 62.271 62.100 0.106 0.000 1.104 381 T CB 1.130 70.043 68.868 0.076 0.000 0.964 381 T HN 0.682 nan 8.240 nan 0.000 0.532 382 G N 1.771 110.630 108.800 0.098 0.000 2.143 382 G HA2 -0.209 3.773 3.960 0.036 0.000 0.249 382 G HA3 -0.209 3.773 3.960 0.036 0.000 0.249 382 G C 0.073 175.032 174.900 0.099 0.000 0.981 382 G CA -0.105 45.029 45.100 0.057 0.000 0.665 382 G HN 0.937 nan 8.290 nan 0.000 0.528 383 L N -0.705 120.619 121.223 0.169 0.000 2.578 383 L HA 0.156 4.518 4.340 0.036 0.000 0.279 383 L C 1.664 178.633 176.870 0.165 0.000 1.227 383 L CA 0.667 55.572 54.840 0.108 0.000 0.900 383 L CB -0.134 41.944 42.059 0.033 0.000 1.144 383 L HN 0.422 nan 8.230 nan 0.000 0.496 384 Y N 0.621 121.024 120.300 0.172 0.000 4.929 384 Y HA -0.272 4.300 4.550 0.037 0.000 0.253 384 Y C 1.625 177.536 175.900 0.020 0.000 0.946 384 Y CA 0.701 58.866 58.100 0.109 0.000 1.905 384 Y CB -1.106 37.475 38.460 0.201 0.000 1.400 384 Y HN 0.609 nan 8.280 nan 0.000 0.531 385 R N -0.034 120.522 120.500 0.093 0.000 2.394 385 R HA 0.429 4.791 4.340 0.036 0.000 0.220 385 R C 0.300 176.558 176.300 -0.069 0.000 0.887 385 R CA 0.228 56.336 56.100 0.013 0.000 1.034 385 R CB 0.619 30.931 30.300 0.021 0.000 1.179 385 R HN 0.281 nan 8.270 nan 0.000 0.561 386 I N 1.624 122.092 120.570 -0.171 0.000 2.353 386 I HA 0.130 4.322 4.170 0.036 0.000 0.293 386 I C 0.137 176.149 176.117 -0.175 0.000 0.992 386 I CA -0.208 60.923 61.300 -0.281 0.000 1.268 386 I CB 1.659 39.237 38.000 -0.704 0.000 1.387 386 I HN -0.181 nan 8.210 nan 0.000 0.478 387 S N 3.849 119.490 115.700 -0.098 0.000 2.565 387 S HA 0.344 4.835 4.470 0.036 0.000 0.276 387 S C 0.507 175.109 174.600 0.004 0.000 1.326 387 S CA -0.688 57.494 58.200 -0.031 0.000 1.045 387 S CB 1.279 64.466 63.200 -0.022 0.000 0.918 387 S HN 0.802 nan 8.310 nan 0.000 0.505 388 G N 0.259 109.085 108.800 0.043 0.000 2.606 388 G HA2 0.224 4.206 3.960 0.036 0.000 0.252 388 G HA3 0.224 4.206 3.960 0.036 0.000 0.252 388 G C 0.242 175.164 174.900 0.036 0.000 1.206 388 G CA -0.594 44.544 45.100 0.063 0.000 0.861 388 G HN 0.899 nan 8.290 nan 0.000 0.561 389 C N 1.288 120.610 119.300 0.036 0.000 2.523 389 C HA 0.377 4.859 4.460 0.036 0.000 0.406 389 C C 1.875 176.878 174.990 0.023 0.000 1.449 389 C CA 0.475 59.508 59.018 0.024 0.000 1.588 389 C CB -1.323 26.431 27.740 0.023 0.000 2.514 389 C HN 0.929 nan 8.230 nan 0.000 0.606 390 D N 3.739 124.149 120.400 0.018 0.000 2.104 390 D HA -0.216 4.445 4.640 0.036 0.000 0.194 390 D C 2.297 178.610 176.300 0.021 0.000 0.994 390 D CA 1.673 55.684 54.000 0.018 0.000 0.830 390 D CB -0.429 40.379 40.800 0.013 0.000 0.959 390 D HN 0.882 nan 8.370 nan 0.000 0.452 391 R N -0.290 120.221 120.500 0.018 0.000 2.091 391 R HA -0.120 4.242 4.340 0.036 0.000 0.238 391 R C 2.484 178.796 176.300 0.021 0.000 1.136 391 R CA 2.006 58.117 56.100 0.018 0.000 0.959 391 R CB -0.501 29.807 30.300 0.013 0.000 0.856 391 R HN 0.426 nan 8.270 nan 0.000 0.437 392 T N 0.296 114.863 114.554 0.022 0.000 2.777 392 T HA -0.085 4.286 4.350 0.036 0.000 0.266 392 T C 1.842 176.562 174.700 0.035 0.000 1.040 392 T CA 1.390 63.505 62.100 0.024 0.000 1.141 392 T CB -0.136 68.746 68.868 0.023 0.000 0.868 392 T HN 0.038 nan 8.240 nan 0.000 0.444 393 V N 1.464 121.400 119.914 0.037 0.000 2.343 393 V HA -0.209 3.933 4.120 0.036 0.000 0.247 393 V C 2.713 178.840 176.094 0.054 0.000 1.051 393 V CA 1.689 64.017 62.300 0.048 0.000 1.036 393 V CB -0.652 31.196 31.823 0.042 0.000 0.654 393 V HN 0.365 nan 8.190 nan 0.000 0.451 394 K N -0.644 119.782 120.400 0.043 0.000 2.057 394 K HA -0.187 4.155 4.320 0.036 0.000 0.207 394 K C 2.052 178.680 176.600 0.047 0.000 1.049 394 K CA 1.595 57.908 56.287 0.044 0.000 0.931 394 K CB -0.510 32.009 32.500 0.033 0.000 0.714 394 K HN 0.777 nan 8.250 nan 0.000 0.440 395 E N 0.356 120.578 120.200 0.037 0.000 2.077 395 E HA -0.098 4.274 4.350 0.036 0.000 0.193 395 E C 2.151 178.774 176.600 0.037 0.000 0.989 395 E CA 1.364 57.781 56.400 0.028 0.000 0.800 395 E CB -0.251 29.458 29.700 0.016 0.000 0.746 395 E HN 0.279 nan 8.360 nan 0.000 0.452 396 L N 0.686 121.945 121.223 0.060 0.000 2.072 396 L HA -0.175 4.186 4.340 0.036 0.000 0.205 396 L C 2.585 179.562 176.870 0.179 0.000 1.079 396 L CA 0.941 55.841 54.840 0.099 0.000 0.752 396 L CB -0.278 41.861 42.059 0.133 0.000 0.906 396 L HN -0.058 nan 8.230 nan 0.000 0.436 397 K N -0.506 119.984 120.400 0.151 0.000 2.063 397 K HA -0.226 4.116 4.320 0.036 0.000 0.208 397 K C 2.169 178.859 176.600 0.150 0.000 1.048 397 K CA 1.491 57.874 56.287 0.162 0.000 0.928 397 K CB -0.695 31.870 32.500 0.108 0.000 0.713 397 K HN 0.495 nan 8.250 nan 0.000 0.442 398 E N 0.797 121.054 120.200 0.095 0.000 2.085 398 E HA -0.211 4.161 4.350 0.036 0.000 0.194 398 E C 2.085 178.715 176.600 0.051 0.000 0.994 398 E CA 1.497 57.937 56.400 0.067 0.000 0.801 398 E CB -0.285 29.439 29.700 0.039 0.000 0.743 398 E HN 0.413 nan 8.360 nan 0.000 0.453 399 K N -0.678 119.729 120.400 0.012 0.000 2.032 399 K HA -0.085 4.257 4.320 0.036 0.000 0.209 399 K C 2.074 178.633 176.600 -0.069 0.000 1.048 399 K CA 1.673 57.913 56.287 -0.078 0.000 0.927 399 K CB -0.713 31.673 32.500 -0.190 0.000 0.712 399 K HN 0.406 nan 8.250 nan 0.000 0.441 400 F N 0.650 120.591 119.950 -0.015 0.000 2.187 400 F HA -0.006 4.544 4.527 0.037 0.000 0.295 400 F C 2.200 178.024 175.800 0.039 0.000 1.091 400 F CA 0.877 58.867 58.000 -0.018 0.000 1.308 400 F CB -0.130 38.834 39.000 -0.060 0.000 1.030 400 F HN -0.125 nan 8.300 nan 0.000 0.487 401 L N -1.376 120.001 121.223 0.256 0.000 2.463 401 L HA 0.113 4.475 4.340 0.036 0.000 0.219 401 L C 2.068 179.031 176.870 0.154 0.000 1.088 401 L CA 0.457 55.434 54.840 0.229 0.000 0.849 401 L CB -0.145 42.048 42.059 0.225 0.000 1.012 401 L HN -0.042 nan 8.230 nan 0.000 0.468 402 R N -0.992 119.572 120.500 0.106 0.000 2.142 402 R HA 0.102 4.464 4.340 0.036 0.000 0.204 402 R C 2.007 178.333 176.300 0.044 0.000 1.059 402 R CA 0.453 56.594 56.100 0.068 0.000 1.055 402 R CB 0.123 30.455 30.300 0.053 0.000 0.976 402 R HN 0.044 nan 8.270 nan 0.000 0.483 403 V N 1.507 121.437 119.914 0.026 0.000 2.951 403 V HA -0.043 4.098 4.120 0.036 0.000 0.255 403 V C 0.296 176.388 176.094 -0.003 0.000 1.088 403 V CA 0.573 62.872 62.300 -0.002 0.000 1.109 403 V CB -0.290 31.514 31.823 -0.032 0.000 0.724 403 V HN 0.302 nan 8.190 nan 0.000 0.471 404 K N 0.849 121.262 120.400 0.021 0.000 3.125 404 K HA -0.171 4.170 4.320 0.036 0.000 0.268 404 K C 0.093 176.680 176.600 -0.022 0.000 1.078 404 K CA 1.135 57.443 56.287 0.035 0.000 0.775 404 K CB -2.146 30.378 32.500 0.040 0.000 1.253 404 K HN 0.586 nan 8.250 nan 0.000 0.486 405 T N -1.300 113.192 114.554 -0.103 0.000 2.907 405 T HA 0.572 4.944 4.350 0.036 0.000 0.290 405 T C -0.618 173.833 174.700 -0.416 0.000 1.066 405 T CA -0.604 61.383 62.100 -0.187 0.000 1.012 405 T CB 1.830 70.594 68.868 -0.173 0.000 1.184 405 T HN -0.031 nan 8.240 nan 0.000 0.522 406 V N 5.655 125.304 119.914 -0.441 0.000 2.368 406 V HA 0.363 4.505 4.120 0.036 0.000 0.266 406 V C -1.735 173.979 176.094 -0.634 0.000 1.045 406 V CA -1.360 60.496 62.300 -0.740 0.000 0.899 406 V CB 0.589 32.068 31.823 -0.573 0.000 1.006 406 V HN 0.732 nan 8.190 nan 0.000 0.470 407 P HA 0.193 nan 4.420 nan 0.000 0.272 407 P C -0.385 176.753 177.300 -0.270 0.000 1.240 407 P CA -0.463 62.383 63.100 -0.424 0.000 0.791 407 P CB 0.960 32.437 31.700 -0.372 0.000 0.978 408 L N 2.146 123.277 121.223 -0.154 0.000 2.415 408 L HA 0.117 4.478 4.340 0.036 0.000 0.269 408 L C 1.792 178.639 176.870 -0.039 0.000 1.244 408 L CA -0.128 54.661 54.840 -0.084 0.000 1.113 408 L CB -0.777 41.244 42.059 -0.064 0.000 1.352 408 L HN 0.288 nan 8.230 nan 0.000 0.433 409 L N 0.553 121.771 121.223 -0.008 0.000 2.275 409 L HA -0.157 4.204 4.340 0.036 0.000 0.215 409 L C 2.540 179.427 176.870 0.028 0.000 1.119 409 L CA 1.070 55.933 54.840 0.038 0.000 0.790 409 L CB -0.338 41.783 42.059 0.104 0.000 0.919 409 L HN 0.780 nan 8.230 nan 0.000 0.443 410 S N -1.087 114.628 115.700 0.025 0.000 2.469 410 S HA -0.129 4.363 4.470 0.036 0.000 0.238 410 S C 1.787 176.388 174.600 0.002 0.000 0.998 410 S CA 0.767 58.976 58.200 0.016 0.000 0.957 410 S CB -0.196 63.014 63.200 0.017 0.000 0.764 410 S HN 0.272 nan 8.310 nan 0.000 0.514 411 K N 0.440 120.837 120.400 -0.004 0.000 2.374 411 K HA 0.389 4.730 4.320 0.036 0.000 0.196 411 K C 0.151 176.745 176.600 -0.009 0.000 1.023 411 K CA 0.143 56.424 56.287 -0.009 0.000 1.103 411 K CB 0.492 32.983 32.500 -0.015 0.000 0.848 411 K HN 0.428 nan 8.250 nan 0.000 0.528 412 V N 3.396 123.307 119.914 -0.006 0.000 2.387 412 V HA 0.075 4.216 4.120 0.036 0.000 0.260 412 V C 0.647 176.732 176.094 -0.015 0.000 1.054 412 V CA -0.046 62.251 62.300 -0.005 0.000 0.967 412 V CB 0.890 32.716 31.823 0.005 0.000 1.036 412 V HN 0.348 nan 8.190 nan 0.000 0.481 413 D N 2.206 122.597 120.400 -0.015 0.000 2.224 413 D HA -0.072 4.590 4.640 0.036 0.000 0.205 413 D C 0.874 177.153 176.300 -0.035 0.000 0.965 413 D CA 0.855 54.842 54.000 -0.022 0.000 0.852 413 D CB 0.191 40.982 40.800 -0.014 0.000 0.947 413 D HN 0.585 nan 8.370 nan 0.000 0.494 414 D N 0.804 121.189 120.400 -0.026 0.000 2.435 414 D HA -0.006 4.656 4.640 0.036 0.000 0.230 414 D C 1.130 177.380 176.300 -0.085 0.000 1.215 414 D CA -0.304 53.678 54.000 -0.029 0.000 0.947 414 D CB 0.339 41.147 40.800 0.014 0.000 1.048 414 D HN -0.135 nan 8.370 nan 0.000 0.512 415 I N 4.160 124.611 120.570 -0.198 0.000 2.361 415 I HA -0.245 3.946 4.170 0.036 0.000 0.251 415 I C 1.776 177.721 176.117 -0.287 0.000 1.133 415 I CA 1.405 62.547 61.300 -0.263 0.000 1.413 415 I CB -0.174 37.623 38.000 -0.338 0.000 1.073 415 I HN 0.498 nan 8.210 nan 0.000 0.424 416 H N 0.031 119.064 119.070 -0.062 0.000 2.457 416 H HA 0.096 4.674 4.556 0.036 0.000 0.294 416 H C 2.207 177.502 175.328 -0.056 0.000 1.064 416 H CA 1.112 57.112 56.048 -0.080 0.000 1.330 416 H CB -0.472 29.257 29.762 -0.056 0.000 1.395 416 H HN 0.426 nan 8.280 nan 0.000 0.541 417 A N 1.337 124.190 122.820 0.055 0.000 1.969 417 A HA -0.083 4.258 4.320 0.036 0.000 0.218 417 A C 2.370 179.970 177.584 0.027 0.000 1.169 417 A CA 0.766 52.828 52.037 0.041 0.000 0.635 417 A CB -0.327 18.693 19.000 0.034 0.000 0.810 417 A HN 0.145 nan 8.150 nan 0.000 0.445 418 I N -0.087 120.483 120.570 0.000 0.000 2.202 418 I HA -0.236 3.956 4.170 0.036 0.000 0.242 418 I C 2.596 178.718 176.117 0.008 0.000 1.091 418 I CA 0.960 62.265 61.300 0.008 0.000 1.368 418 I CB -1.781 36.211 38.000 -0.013 0.000 1.058 418 I HN 0.358 nan 8.210 nan 0.000 0.410 419 C N 0.529 119.788 119.300 -0.070 0.000 2.413 419 C HA -0.148 4.334 4.460 0.036 0.000 0.276 419 C C 3.196 178.237 174.990 0.085 0.000 1.236 419 C CA 1.252 60.198 59.018 -0.121 0.000 1.735 419 C CB -1.074 26.399 27.740 -0.445 0.000 2.031 419 C HN 0.506 nan 8.230 nan 0.000 0.474 420 S N 0.703 116.433 115.700 0.050 0.000 2.382 420 S HA -0.164 4.327 4.470 0.036 0.000 0.228 420 S C 1.702 176.340 174.600 0.062 0.000 1.027 420 S CA 1.389 59.623 58.200 0.056 0.000 0.991 420 S CB -0.466 62.757 63.200 0.039 0.000 0.823 420 S HN 0.556 nan 8.310 nan 0.000 0.469 421 L N 1.571 122.831 121.223 0.061 0.000 2.017 421 L HA 0.002 4.364 4.340 0.036 0.000 0.208 421 L C 2.052 178.961 176.870 0.064 0.000 1.073 421 L CA 1.457 56.329 54.840 0.054 0.000 0.745 421 L CB -0.774 41.312 42.059 0.046 0.000 0.894 421 L HN 0.267 nan 8.230 nan 0.000 0.432 422 L N -0.179 121.101 121.223 0.095 0.000 2.012 422 L HA -0.228 4.133 4.340 0.036 0.000 0.210 422 L C 2.470 179.446 176.870 0.176 0.000 1.073 422 L CA 1.934 56.863 54.840 0.148 0.000 0.748 422 L CB -0.825 41.385 42.059 0.251 0.000 0.891 422 L HN 0.283 nan 8.230 nan 0.000 0.431 423 K N -0.746 119.738 120.400 0.140 0.000 2.057 423 K HA -0.202 4.140 4.320 0.036 0.000 0.207 423 K C 1.993 178.588 176.600 -0.007 0.000 1.049 423 K CA 1.417 57.709 56.287 0.008 0.000 0.931 423 K CB -0.446 31.999 32.500 -0.093 0.000 0.714 423 K HN 0.453 nan 8.250 nan 0.000 0.440 424 D N 0.743 121.157 120.400 0.022 0.000 2.104 424 D HA -0.200 4.462 4.640 0.036 0.000 0.194 424 D C 1.812 178.113 176.300 0.001 0.000 0.994 424 D CA 1.094 55.099 54.000 0.009 0.000 0.830 424 D CB -0.059 40.760 40.800 0.032 0.000 0.959 424 D HN 0.093 nan 8.370 nan 0.000 0.452 425 F N 1.273 121.159 119.950 -0.106 0.000 2.069 425 F HA -0.144 4.401 4.527 0.030 0.000 0.298 425 F C 2.306 178.009 175.800 -0.162 0.000 1.113 425 F CA 1.300 59.195 58.000 -0.174 0.000 1.214 425 F CB -0.537 38.314 39.000 -0.249 0.000 0.978 425 F HN -0.061 nan 8.300 nan 0.000 0.474 426 L N -0.003 121.108 121.223 -0.186 0.000 2.056 426 L HA -0.176 4.185 4.340 0.036 0.000 0.207 426 L C 2.734 179.449 176.870 -0.258 0.000 1.078 426 L CA 1.552 56.226 54.840 -0.277 0.000 0.749 426 L CB -0.706 41.334 42.059 -0.031 0.000 0.901 426 L HN 0.104 nan 8.230 nan 0.000 0.433 427 R N 0.195 120.592 120.500 -0.172 0.000 2.115 427 R HA -0.103 4.258 4.340 0.036 0.000 0.230 427 R C 1.302 177.518 176.300 -0.141 0.000 1.111 427 R CA 1.109 57.126 56.100 -0.138 0.000 0.976 427 R CB 0.040 30.280 30.300 -0.101 0.000 0.870 427 R HN 0.378 nan 8.270 nan 0.000 0.445 428 N N 0.456 119.049 118.700 -0.178 0.000 2.270 428 N HA 0.061 4.822 4.740 0.036 0.000 0.198 428 N C -0.192 175.203 175.510 -0.193 0.000 1.117 428 N CA 0.089 53.053 53.050 -0.142 0.000 0.845 428 N CB 0.302 38.730 38.487 -0.097 0.000 0.980 428 N HN 0.146 nan 8.380 nan 0.000 0.486 429 L N 0.875 121.921 121.223 -0.295 0.000 2.483 429 L HA 0.024 4.385 4.340 0.036 0.000 0.275 429 L C 1.938 178.720 176.870 -0.146 0.000 1.220 429 L CA 0.041 54.723 54.840 -0.263 0.000 0.833 429 L CB 0.719 42.581 42.059 -0.329 0.000 1.102 429 L HN -0.008 nan 8.230 nan 0.000 0.490 430 K N 0.994 121.341 120.400 -0.088 0.000 2.147 430 K HA -0.116 4.225 4.320 0.036 0.000 0.205 430 K C 0.301 176.837 176.600 -0.106 0.000 1.049 430 K CA 1.165 57.431 56.287 -0.035 0.000 0.936 430 K CB 0.273 32.780 32.500 0.012 0.000 0.722 430 K HN 0.739 nan 8.250 nan 0.000 0.446 431 E N -0.019 120.011 120.200 -0.284 0.000 2.369 431 E HA 0.384 4.756 4.350 0.036 0.000 0.270 431 E C -2.805 173.512 176.600 -0.473 0.000 0.909 431 E CA -2.619 53.359 56.400 -0.703 0.000 0.775 431 E CB 1.954 31.056 29.700 -0.996 0.000 1.270 431 E HN -0.170 nan 8.360 nan 0.000 0.445 432 P HA -0.029 nan 4.420 nan 0.000 0.272 432 P C 0.737 177.896 177.300 -0.234 0.000 1.230 432 P CA -0.493 62.439 63.100 -0.279 0.000 0.788 432 P CB 0.868 32.440 31.700 -0.214 0.000 0.949 433 L N 2.245 123.359 121.223 -0.181 0.000 2.043 433 L HA -0.177 4.185 4.340 0.036 0.000 0.212 433 L C 2.048 178.836 176.870 -0.137 0.000 1.075 433 L CA 1.875 56.629 54.840 -0.143 0.000 0.752 433 L CB -1.165 40.822 42.059 -0.121 0.000 0.891 433 L HN 0.316 nan 8.230 nan 0.000 0.432 434 L N -0.444 120.673 121.223 -0.177 0.000 2.552 434 L HA 0.082 4.443 4.340 0.036 0.000 0.227 434 L C 0.455 177.326 176.870 0.002 0.000 1.146 434 L CA 0.518 55.250 54.840 -0.181 0.000 0.858 434 L CB -1.274 40.496 42.059 -0.482 0.000 0.969 434 L HN 0.651 nan 8.230 nan 0.000 0.451 435 T N -6.092 108.421 114.554 -0.069 0.000 0.541 435 T HA -0.226 4.145 4.350 0.036 0.000 0.774 435 T C 0.318 175.028 174.700 0.017 0.000 0.992 435 T CA -0.092 61.967 62.100 -0.068 0.000 4.077 435 T CB -1.088 67.797 68.868 0.029 0.000 2.303 435 T HN -0.030 nan 8.240 nan 0.000 0.398 436 F N 1.418 121.401 119.950 0.055 0.000 2.134 436 F HA 0.087 4.638 4.527 0.040 0.000 0.299 436 F C 2.894 178.735 175.800 0.069 0.000 1.097 436 F CA 1.645 59.681 58.000 0.059 0.000 1.264 436 F CB -0.738 38.291 39.000 0.048 0.000 1.001 436 F HN 0.817 nan 8.300 nan 0.000 0.479 437 R N 0.716 121.367 120.500 0.252 0.000 2.103 437 R HA -0.172 4.190 4.340 0.036 0.000 0.242 437 R C 1.540 177.927 176.300 0.144 0.000 1.142 437 R CA 1.696 57.895 56.100 0.164 0.000 0.960 437 R CB -0.474 29.900 30.300 0.123 0.000 0.858 437 R HN 0.346 nan 8.270 nan 0.000 0.439 438 L N 0.878 122.209 121.223 0.181 0.000 2.640 438 L HA 0.080 4.441 4.340 0.036 0.000 0.230 438 L C 1.926 178.976 176.870 0.301 0.000 1.123 438 L CA -0.226 54.731 54.840 0.195 0.000 0.900 438 L CB -0.298 41.907 42.059 0.244 0.000 1.146 438 L HN 0.341 nan 8.230 nan 0.000 0.484 439 N N 1.264 120.118 118.700 0.257 0.000 2.036 439 N HA -0.220 4.541 4.740 0.036 0.000 0.195 439 N C 1.827 177.459 175.510 0.202 0.000 1.037 439 N CA 1.473 54.664 53.050 0.235 0.000 0.855 439 N CB 0.209 38.815 38.487 0.198 0.000 1.033 439 N HN 0.248 nan 8.380 nan 0.000 0.423 440 R N 0.677 121.263 120.500 0.143 0.000 2.090 440 R HA 0.045 4.407 4.340 0.036 0.000 0.228 440 R C 2.207 178.553 176.300 0.077 0.000 1.110 440 R CA 0.945 57.104 56.100 0.099 0.000 0.973 440 R CB -1.056 29.285 30.300 0.069 0.000 0.869 440 R HN 0.339 nan 8.270 nan 0.000 0.440 441 A N 0.572 123.420 122.820 0.047 0.000 1.902 441 A HA -0.143 4.198 4.320 0.036 0.000 0.217 441 A C 2.009 179.550 177.584 -0.071 0.000 1.181 441 A CA 1.167 53.175 52.037 -0.048 0.000 0.623 441 A CB -0.634 18.285 19.000 -0.135 0.000 0.818 441 A HN 0.166 nan 8.150 nan 0.000 0.443 442 F N -0.388 119.581 119.950 0.031 0.000 2.134 442 F HA -0.150 4.394 4.527 0.027 0.000 0.299 442 F C 2.582 178.393 175.800 0.019 0.000 1.097 442 F CA 1.780 59.796 58.000 0.027 0.000 1.264 442 F CB -0.471 38.549 39.000 0.033 0.000 1.001 442 F HN 0.115 nan 8.300 nan 0.000 0.479 443 M N -0.501 119.220 119.600 0.202 0.000 2.086 443 M HA -0.217 4.285 4.480 0.036 0.000 0.261 443 M C 2.041 178.385 176.300 0.074 0.000 1.067 443 M CA 1.790 57.161 55.300 0.118 0.000 1.116 443 M CB -0.582 32.074 32.600 0.092 0.000 1.348 443 M HN 0.104 nan 8.290 nan 0.000 0.407 444 E N 0.448 120.681 120.200 0.054 0.000 2.106 444 E HA -0.131 4.241 4.350 0.036 0.000 0.192 444 E C 2.102 178.708 176.600 0.011 0.000 0.984 444 E CA 1.151 57.565 56.400 0.024 0.000 0.806 444 E CB -0.181 29.527 29.700 0.012 0.000 0.750 444 E HN 0.501 nan 8.360 nan 0.000 0.458 445 A N 1.487 124.309 122.820 0.003 0.000 1.902 445 A HA -0.121 4.221 4.320 0.036 0.000 0.217 445 A C 2.389 179.976 177.584 0.005 0.000 1.181 445 A CA 1.684 53.712 52.037 -0.015 0.000 0.623 445 A CB -0.639 18.332 19.000 -0.049 0.000 0.818 445 A HN 0.294 nan 8.150 nan 0.000 0.443 446 A N -0.426 122.419 122.820 0.042 0.000 2.015 446 A HA -0.097 4.244 4.320 0.036 0.000 0.219 446 A C 1.796 179.392 177.584 0.019 0.000 1.163 446 A CA 1.528 53.588 52.037 0.038 0.000 0.646 446 A CB -0.380 18.659 19.000 0.066 0.000 0.806 446 A HN 0.631 nan 8.150 nan 0.000 0.448 447 E N -0.583 119.628 120.200 0.019 0.000 2.478 447 E HA 0.156 4.527 4.350 0.036 0.000 0.194 447 E C -0.266 176.336 176.600 0.003 0.000 1.045 447 E CA -0.373 56.035 56.400 0.013 0.000 0.868 447 E CB 0.001 29.711 29.700 0.018 0.000 0.885 447 E HN 0.620 nan 8.360 nan 0.000 0.505 448 I N 2.203 122.771 120.570 -0.003 0.000 2.668 448 I HA -0.127 4.064 4.170 0.036 0.000 0.285 448 I C 1.844 177.955 176.117 -0.011 0.000 1.168 448 I CA 0.223 61.518 61.300 -0.010 0.000 1.424 448 I CB 1.051 39.040 38.000 -0.018 0.000 1.377 448 I HN 0.157 nan 8.210 nan 0.000 0.560 449 T N 1.316 115.865 114.554 -0.009 0.000 2.857 449 T HA -0.095 4.277 4.350 0.036 0.000 0.266 449 T C 0.628 175.321 174.700 -0.012 0.000 1.048 449 T CA 0.217 62.312 62.100 -0.008 0.000 1.139 449 T CB -0.301 68.564 68.868 -0.005 0.000 0.874 449 T HN 0.711 nan 8.240 nan 0.000 0.455 450 D N 1.351 121.742 120.400 -0.014 0.000 2.308 450 D HA 0.119 4.781 4.640 0.036 0.000 0.251 450 D C 0.893 177.178 176.300 -0.025 0.000 1.127 450 D CA -0.301 53.689 54.000 -0.017 0.000 0.876 450 D CB 1.879 42.670 40.800 -0.015 0.000 1.176 450 D HN 0.143 nan 8.370 nan 0.000 0.446 451 E N 2.451 122.635 120.200 -0.027 0.000 2.058 451 E HA -0.203 4.168 4.350 0.036 0.000 0.194 451 E C 1.027 177.596 176.600 -0.053 0.000 0.997 451 E CA 1.734 58.111 56.400 -0.038 0.000 0.801 451 E CB -0.292 29.388 29.700 -0.033 0.000 0.746 451 E HN 0.591 nan 8.360 nan 0.000 0.450 452 D N 0.149 120.525 120.400 -0.041 0.000 2.097 452 D HA -0.088 4.574 4.640 0.036 0.000 0.195 452 D C 1.913 178.185 176.300 -0.046 0.000 0.989 452 D CA 1.194 55.169 54.000 -0.041 0.000 0.827 452 D CB -0.551 40.235 40.800 -0.023 0.000 0.966 452 D HN 0.256 nan 8.370 nan 0.000 0.456 453 N N 0.038 118.716 118.700 -0.037 0.000 2.188 453 N HA -0.104 4.657 4.740 0.036 0.000 0.184 453 N C 1.780 177.258 175.510 -0.054 0.000 1.018 453 N CA 0.542 53.570 53.050 -0.035 0.000 0.858 453 N CB -0.254 38.218 38.487 -0.025 0.000 0.989 453 N HN 0.027 nan 8.380 nan 0.000 0.426 454 S N 0.821 116.485 115.700 -0.060 0.000 2.356 454 S HA -0.034 4.458 4.470 0.036 0.000 0.223 454 S C 1.898 176.422 174.600 -0.126 0.000 1.032 454 S CA 0.570 58.728 58.200 -0.071 0.000 1.005 454 S CB -0.049 63.118 63.200 -0.055 0.000 0.867 454 S HN 0.060 nan 8.310 nan 0.000 0.449 455 I N 2.342 122.808 120.570 -0.173 0.000 2.226 455 I HA -0.098 4.094 4.170 0.036 0.000 0.245 455 I C 2.854 178.725 176.117 -0.410 0.000 1.100 455 I CA 1.281 62.371 61.300 -0.350 0.000 1.374 455 I CB -1.989 35.810 38.000 -0.334 0.000 1.057 455 I HN 0.370 nan 8.210 nan 0.000 0.413 456 A N 0.805 123.525 122.820 -0.168 0.000 1.908 456 A HA -0.151 4.191 4.320 0.036 0.000 0.218 456 A C 2.548 180.110 177.584 -0.037 0.000 1.181 456 A CA 2.152 54.173 52.037 -0.027 0.000 0.627 456 A CB -0.824 18.182 19.000 0.010 0.000 0.818 456 A HN 0.420 nan 8.150 nan 0.000 0.445 457 A N -1.096 121.678 122.820 -0.075 0.000 1.930 457 A HA -0.063 4.278 4.320 0.036 0.000 0.217 457 A C 2.149 179.671 177.584 -0.104 0.000 1.175 457 A CA 1.796 53.789 52.037 -0.073 0.000 0.627 457 A CB -0.441 18.518 19.000 -0.068 0.000 0.815 457 A HN 0.431 nan 8.150 nan 0.000 0.443 458 M N -1.388 118.127 119.600 -0.142 0.000 2.117 458 M HA -0.116 4.385 4.480 0.036 0.000 0.262 458 M C 2.070 178.337 176.300 -0.054 0.000 1.065 458 M CA 1.390 56.623 55.300 -0.111 0.000 1.114 458 M CB -1.519 30.989 32.600 -0.154 0.000 1.361 458 M HN 0.524 nan 8.290 nan 0.000 0.408 459 Y N 0.733 120.977 120.300 -0.093 0.000 2.181 459 Y HA -0.221 4.350 4.550 0.035 0.000 0.288 459 Y C 2.707 178.603 175.900 -0.006 0.000 1.146 459 Y CA 1.553 59.606 58.100 -0.079 0.000 1.164 459 Y CB -1.222 37.146 38.460 -0.153 0.000 0.982 459 Y HN 0.408 nan 8.280 nan 0.000 0.515 460 Q N -0.064 119.802 119.800 0.109 0.000 2.084 460 Q HA -0.196 4.165 4.340 0.036 0.000 0.202 460 Q C 2.357 178.332 176.000 -0.041 0.000 0.978 460 Q CA 1.669 57.491 55.803 0.032 0.000 0.844 460 Q CB -0.226 28.507 28.738 -0.009 0.000 0.898 460 Q HN 0.445 nan 8.270 nan 0.000 0.426 461 A N -0.102 122.618 122.820 -0.166 0.000 1.873 461 A HA -0.111 4.231 4.320 0.036 0.000 0.215 461 A C 2.209 179.686 177.584 -0.179 0.000 1.186 461 A CA 1.412 53.194 52.037 -0.426 0.000 0.616 461 A CB -0.723 17.617 19.000 -1.101 0.000 0.823 461 A HN 0.302 nan 8.150 nan 0.000 0.442 462 V N 0.087 120.065 119.914 0.107 0.000 2.392 462 V HA -0.197 3.944 4.120 0.036 0.000 0.249 462 V C 2.730 178.925 176.094 0.169 0.000 1.059 462 V CA 1.932 64.430 62.300 0.330 0.000 1.051 462 V CB -1.370 30.729 31.823 0.460 0.000 0.658 462 V HN 0.624 nan 8.190 nan 0.000 0.455 463 G N -0.882 108.004 108.800 0.144 0.000 2.509 463 G HA2 -0.158 3.824 3.960 0.036 0.000 0.218 463 G HA3 -0.158 3.824 3.960 0.036 0.000 0.218 463 G C 1.349 176.283 174.900 0.057 0.000 1.124 463 G CA 0.354 45.516 45.100 0.103 0.000 0.776 463 G HN 0.495 nan 8.290 nan 0.000 0.547 464 E N -0.293 119.930 120.200 0.040 0.000 2.472 464 E HA 0.182 4.554 4.350 0.036 0.000 0.196 464 E C 0.883 177.513 176.600 0.051 0.000 1.033 464 E CA -0.288 56.129 56.400 0.027 0.000 0.886 464 E CB 0.324 30.020 29.700 -0.007 0.000 0.944 464 E HN 0.362 nan 8.360 nan 0.000 0.492 465 L N 2.317 123.588 121.223 0.081 0.000 2.467 465 L HA 0.100 4.462 4.340 0.036 0.000 0.270 465 L C -1.961 174.934 176.870 0.042 0.000 1.205 465 L CA -1.577 53.317 54.840 0.090 0.000 0.828 465 L CB -0.202 41.925 42.059 0.114 0.000 1.101 465 L HN -0.183 nan 8.230 nan 0.000 0.479 466 P HA -0.050 nan 4.420 nan 0.000 0.268 466 P C 0.034 177.338 177.300 0.006 0.000 1.208 466 P CA -0.139 62.974 63.100 0.021 0.000 0.777 466 P CB 0.482 32.195 31.700 0.021 0.000 0.875 467 Q N 1.947 121.750 119.800 0.004 0.000 2.096 467 Q HA -0.234 4.127 4.340 0.036 0.000 0.204 467 Q C 1.810 177.806 176.000 -0.007 0.000 0.982 467 Q CA 2.032 57.831 55.803 -0.006 0.000 0.850 467 Q CB -0.509 28.236 28.738 0.011 0.000 0.901 467 Q HN 0.551 nan 8.270 nan 0.000 0.422 468 A N 0.862 123.687 122.820 0.007 0.000 1.902 468 A HA -0.240 4.102 4.320 0.036 0.000 0.217 468 A C 1.652 179.239 177.584 0.005 0.000 1.181 468 A CA 1.801 53.846 52.037 0.014 0.000 0.623 468 A CB -0.720 18.299 19.000 0.032 0.000 0.818 468 A HN 0.541 nan 8.150 nan 0.000 0.443 469 N N -0.525 118.175 118.700 -0.001 0.000 2.120 469 N HA -0.151 4.611 4.740 0.036 0.000 0.188 469 N C 1.854 177.350 175.510 -0.023 0.000 1.024 469 N CA 1.503 54.546 53.050 -0.011 0.000 0.852 469 N CB -0.346 38.137 38.487 -0.006 0.000 1.003 469 N HN 0.583 nan 8.380 nan 0.000 0.424 470 R N 0.908 121.384 120.500 -0.040 0.000 2.075 470 R HA -0.112 4.249 4.340 0.036 0.000 0.232 470 R C 0.674 176.912 176.300 -0.104 0.000 1.126 470 R CA 1.572 57.610 56.100 -0.103 0.000 0.963 470 R CB -0.133 30.027 30.300 -0.232 0.000 0.858 470 R HN 0.159 nan 8.270 nan 0.000 0.435 471 D N -0.249 120.118 120.400 -0.056 0.000 2.097 471 D HA -0.101 4.561 4.640 0.036 0.000 0.197 471 D C 1.796 178.123 176.300 0.045 0.000 0.984 471 D CA 1.785 55.797 54.000 0.019 0.000 0.826 471 D CB -0.477 40.339 40.800 0.026 0.000 0.973 471 D HN 0.238 nan 8.370 nan 0.000 0.460 472 T N 1.251 115.816 114.554 0.017 0.000 2.746 472 T HA -0.136 4.235 4.350 0.036 0.000 0.267 472 T C 1.926 176.637 174.700 0.018 0.000 1.039 472 T CA 0.613 62.736 62.100 0.037 0.000 1.142 472 T CB -0.377 68.510 68.868 0.031 0.000 0.866 472 T HN 0.035 nan 8.240 nan 0.000 0.444 473 L N 1.575 122.763 121.223 -0.058 0.000 2.012 473 L HA -0.032 4.329 4.340 0.036 0.000 0.210 473 L C 2.608 179.275 176.870 -0.340 0.000 1.073 473 L CA 2.103 56.832 54.840 -0.186 0.000 0.748 473 L CB -1.065 40.901 42.059 -0.156 0.000 0.891 473 L HN 0.226 nan 8.230 nan 0.000 0.431 474 A N -0.969 121.749 122.820 -0.170 0.000 1.883 474 A HA -0.276 4.066 4.320 0.036 0.000 0.217 474 A C 2.293 179.823 177.584 -0.090 0.000 1.186 474 A CA 1.938 53.916 52.037 -0.099 0.000 0.624 474 A CB -1.262 18.001 19.000 0.439 0.000 0.822 474 A HN 0.580 nan 8.150 nan 0.000 0.444 475 F N 0.150 120.038 119.950 -0.103 0.000 2.102 475 F HA -0.151 4.398 4.527 0.037 0.000 0.298 475 F C 1.866 177.583 175.800 -0.139 0.000 1.105 475 F CA 1.834 59.786 58.000 -0.081 0.000 1.239 475 F CB -0.328 38.640 39.000 -0.053 0.000 0.991 475 F HN 0.205 nan 8.300 nan 0.000 0.474 476 L N 0.020 121.152 121.223 -0.152 0.000 2.083 476 L HA -0.208 4.154 4.340 0.036 0.000 0.209 476 L C 2.154 178.764 176.870 -0.433 0.000 1.083 476 L CA 1.686 56.355 54.840 -0.286 0.000 0.752 476 L CB -0.659 41.259 42.059 -0.235 0.000 0.899 476 L HN 0.141 nan 8.230 nan 0.000 0.433 477 M N -0.883 118.371 119.600 -0.577 0.000 2.132 477 M HA -0.157 4.344 4.480 0.036 0.000 0.263 477 M C 2.392 178.419 176.300 -0.455 0.000 1.065 477 M CA 1.661 56.551 55.300 -0.683 0.000 1.122 477 M CB -0.956 30.830 32.600 -1.358 0.000 1.365 477 M HN 0.288 nan 8.290 nan 0.000 0.411 478 I N -0.648 119.704 120.570 -0.362 0.000 2.208 478 I HA -0.354 3.838 4.170 0.036 0.000 0.245 478 I C 2.619 178.629 176.117 -0.179 0.000 1.097 478 I CA 1.619 62.818 61.300 -0.169 0.000 1.363 478 I CB -0.689 37.255 38.000 -0.094 0.000 1.051 478 I HN 0.321 nan 8.210 nan 0.000 0.413 479 H N 1.424 120.266 119.070 -0.380 0.000 2.293 479 H HA -0.122 4.455 4.556 0.035 0.000 0.300 479 H C 2.090 177.276 175.328 -0.238 0.000 1.082 479 H CA 1.814 57.669 56.048 -0.321 0.000 1.308 479 H CB -0.298 29.212 29.762 -0.420 0.000 1.375 479 H HN 0.181 nan 8.280 nan 0.000 0.495 480 L N 0.065 120.982 121.223 -0.510 0.000 2.141 480 L HA -0.177 4.185 4.340 0.036 0.000 0.209 480 L C 2.615 179.284 176.870 -0.335 0.000 1.094 480 L CA 1.291 55.804 54.840 -0.546 0.000 0.763 480 L CB -0.514 41.178 42.059 -0.612 0.000 0.908 480 L HN 0.435 nan 8.230 nan 0.000 0.437 481 Q N 0.007 119.664 119.800 -0.238 0.000 2.096 481 Q HA -0.237 4.125 4.340 0.036 0.000 0.204 481 Q C 2.350 178.282 176.000 -0.113 0.000 0.982 481 Q CA 1.623 57.351 55.803 -0.125 0.000 0.850 481 Q CB -0.132 28.578 28.738 -0.047 0.000 0.901 481 Q HN 0.491 nan 8.270 nan 0.000 0.422 482 R N -0.271 120.145 120.500 -0.139 0.000 2.092 482 R HA -0.080 4.281 4.340 0.036 0.000 0.231 482 R C 2.316 178.554 176.300 -0.104 0.000 1.119 482 R CA 1.077 57.120 56.100 -0.095 0.000 0.970 482 R CB -0.239 30.022 30.300 -0.064 0.000 0.864 482 R HN 0.079 nan 8.270 nan 0.000 0.440 483 V N 1.047 120.851 119.914 -0.184 0.000 2.343 483 V HA -0.237 3.905 4.120 0.036 0.000 0.247 483 V C 2.408 178.467 176.094 -0.058 0.000 1.051 483 V CA 2.020 64.252 62.300 -0.114 0.000 1.036 483 V CB -0.654 31.084 31.823 -0.141 0.000 0.654 483 V HN 0.408 nan 8.190 nan 0.000 0.451 484 A N -0.925 121.849 122.820 -0.077 0.000 1.930 484 A HA -0.259 4.083 4.320 0.036 0.000 0.217 484 A C 2.154 179.715 177.584 -0.039 0.000 1.175 484 A CA 1.743 53.752 52.037 -0.046 0.000 0.627 484 A CB -0.414 18.555 19.000 -0.052 0.000 0.815 484 A HN 0.626 nan 8.150 nan 0.000 0.443 485 Q N -0.263 119.511 119.800 -0.043 0.000 2.230 485 Q HA 0.019 4.380 4.340 0.036 0.000 0.202 485 Q C 0.971 176.945 176.000 -0.044 0.000 0.963 485 Q CA 0.587 56.368 55.803 -0.036 0.000 0.866 485 Q CB -0.023 28.699 28.738 -0.028 0.000 0.931 485 Q HN 0.513 nan 8.270 nan 0.000 0.452 486 S N 1.596 117.274 115.700 -0.037 0.000 2.516 486 S HA 0.060 4.552 4.470 0.036 0.000 0.282 486 S C -1.655 172.883 174.600 -0.105 0.000 1.286 486 S CA -1.419 56.756 58.200 -0.042 0.000 1.066 486 S CB 0.732 63.945 63.200 0.021 0.000 0.884 486 S HN 0.076 nan 8.310 nan 0.000 0.491 487 P HA -0.020 nan 4.420 nan 0.000 0.233 487 P C 0.501 177.609 177.300 -0.320 0.000 1.167 487 P CA 0.796 63.714 63.100 -0.304 0.000 0.770 487 P CB -0.014 31.452 31.700 -0.389 0.000 0.837 488 H N -0.410 118.667 119.070 0.011 0.000 2.562 488 H HA 0.069 4.646 4.556 0.036 0.000 0.267 488 H C 1.754 177.094 175.328 0.020 0.000 0.959 488 H CA 1.682 57.738 56.048 0.014 0.000 1.204 488 H CB -0.746 29.023 29.762 0.012 0.000 1.430 488 H HN 0.251 nan 8.280 nan 0.000 0.545 489 T N -1.346 113.270 114.554 0.103 0.000 3.055 489 T HA -0.059 4.312 4.350 0.036 0.000 0.265 489 T C 1.165 175.905 174.700 0.067 0.000 1.111 489 T CA 0.469 62.622 62.100 0.088 0.000 1.118 489 T CB -0.128 68.784 68.868 0.073 0.000 0.909 489 T HN 0.040 nan 8.240 nan 0.000 0.501 490 K N 0.400 120.826 120.400 0.042 0.000 3.069 490 K HA -0.107 4.234 4.320 0.036 0.000 0.267 490 K C -0.133 176.486 176.600 0.032 0.000 1.082 490 K CA 1.164 57.469 56.287 0.030 0.000 0.782 490 K CB -2.546 29.975 32.500 0.035 0.000 1.230 490 K HN 0.626 nan 8.250 nan 0.000 0.488 491 M N 1.302 120.922 119.600 0.033 0.000 2.259 491 M HA 0.383 4.884 4.480 0.036 0.000 0.304 491 M C -0.100 176.211 176.300 0.017 0.000 1.019 491 M CA -1.332 53.992 55.300 0.039 0.000 0.922 491 M CB 1.784 34.425 32.600 0.069 0.000 1.600 491 M HN 0.374 nan 8.290 nan 0.000 0.433 492 D N 1.706 122.114 120.400 0.014 0.000 2.442 492 D HA 0.439 5.100 4.640 0.036 0.000 0.254 492 D C 1.104 177.404 176.300 -0.000 0.000 1.069 492 D CA -0.768 53.233 54.000 0.001 0.000 1.017 492 D CB 0.610 41.411 40.800 0.000 0.000 1.172 492 D HN 0.348 nan 8.370 nan 0.000 0.561 493 V N -2.133 117.775 119.914 -0.010 0.000 2.392 493 V HA -0.147 3.994 4.120 0.036 0.000 0.249 493 V C 2.210 178.303 176.094 -0.002 0.000 1.059 493 V CA 2.063 64.354 62.300 -0.015 0.000 1.051 493 V CB -1.634 30.180 31.823 -0.016 0.000 0.658 493 V HN 0.664 nan 8.190 nan 0.000 0.455 494 A N 1.157 123.980 122.820 0.006 0.000 1.930 494 A HA -0.182 4.159 4.320 0.036 0.000 0.217 494 A C 2.033 179.630 177.584 0.022 0.000 1.175 494 A CA 2.040 54.084 52.037 0.012 0.000 0.627 494 A CB -1.046 17.960 19.000 0.010 0.000 0.815 494 A HN 0.714 nan 8.150 nan 0.000 0.443 495 N N -0.091 118.624 118.700 0.026 0.000 2.120 495 N HA -0.092 4.669 4.740 0.036 0.000 0.188 495 N C 1.580 177.131 175.510 0.067 0.000 1.024 495 N CA 1.395 54.470 53.050 0.041 0.000 0.852 495 N CB -0.292 38.221 38.487 0.044 0.000 1.003 495 N HN 0.442 nan 8.380 nan 0.000 0.424 496 L N 0.534 121.799 121.223 0.071 0.000 2.056 496 L HA -0.055 4.307 4.340 0.036 0.000 0.207 496 L C 2.546 179.507 176.870 0.152 0.000 1.078 496 L CA 0.795 55.709 54.840 0.123 0.000 0.749 496 L CB -0.519 41.548 42.059 0.014 0.000 0.901 496 L HN 0.201 nan 8.230 nan 0.000 0.433 497 A N 0.123 122.984 122.820 0.068 0.000 1.972 497 A HA -0.260 4.082 4.320 0.036 0.000 0.219 497 A C 2.287 179.904 177.584 0.054 0.000 1.169 497 A CA 1.955 54.027 52.037 0.058 0.000 0.635 497 A CB -0.396 18.616 19.000 0.021 0.000 0.810 497 A HN 0.240 nan 8.150 nan 0.000 0.446 498 K N 0.044 120.469 120.400 0.040 0.000 2.063 498 K HA -0.137 4.205 4.320 0.036 0.000 0.208 498 K C 1.678 178.276 176.600 -0.004 0.000 1.048 498 K CA 2.155 58.452 56.287 0.017 0.000 0.928 498 K CB -0.398 32.112 32.500 0.016 0.000 0.713 498 K HN 0.486 nan 8.250 nan 0.000 0.442 499 V N -2.991 116.920 119.914 -0.006 0.000 3.125 499 V HA 0.157 4.299 4.120 0.036 0.000 0.249 499 V C 1.768 177.714 176.094 -0.246 0.000 1.113 499 V CA 0.557 62.791 62.300 -0.110 0.000 1.106 499 V CB -0.665 31.079 31.823 -0.131 0.000 0.768 499 V HN 0.045 nan 8.190 nan 0.000 0.468 500 F N 2.668 122.566 119.950 -0.086 0.000 2.558 500 F HA 0.335 4.884 4.527 0.036 0.000 0.298 500 F C 2.472 178.204 175.800 -0.114 0.000 1.119 500 F CA 1.097 59.025 58.000 -0.121 0.000 1.451 500 F CB -0.596 38.302 39.000 -0.171 0.000 1.091 500 F HN 0.255 nan 8.300 nan 0.000 0.563 501 G N 1.251 110.061 108.800 0.017 0.000 2.480 501 G HA2 -0.228 3.754 3.960 0.036 0.000 0.216 501 G HA3 -0.228 3.754 3.960 0.036 0.000 0.216 501 G C -0.677 174.173 174.900 -0.083 0.000 1.200 501 G CA 0.771 45.853 45.100 -0.031 0.000 0.782 501 G HN 0.201 nan 8.290 nan 0.000 0.554 502 P HA 0.005 nan 4.420 nan 0.000 0.220 502 P C 1.916 179.133 177.300 -0.139 0.000 1.148 502 P CA 1.470 64.494 63.100 -0.128 0.000 0.803 502 P CB -0.064 31.579 31.700 -0.096 0.000 0.782 503 T N -0.386 114.079 114.554 -0.148 0.000 2.809 503 T HA -0.033 4.338 4.350 0.036 0.000 0.260 503 T C 1.674 176.316 174.700 -0.097 0.000 1.039 503 T CA 1.319 63.327 62.100 -0.154 0.000 1.141 503 T CB -0.489 68.204 68.868 -0.293 0.000 0.869 503 T HN 0.246 nan 8.240 nan 0.000 0.437 504 I N -1.722 118.812 120.570 -0.059 0.000 4.323 504 I HA 0.296 4.487 4.170 0.036 0.000 0.328 504 I C 1.628 177.659 176.117 -0.143 0.000 1.310 504 I CA 0.030 61.280 61.300 -0.083 0.000 1.186 504 I CB 0.201 38.173 38.000 -0.047 0.000 1.130 504 I HN -0.054 nan 8.210 nan 0.000 0.411 505 V N 1.763 121.594 119.914 -0.138 0.000 2.490 505 V HA 0.373 4.514 4.120 0.036 0.000 0.238 505 V C 1.918 177.920 176.094 -0.153 0.000 1.056 505 V CA 1.120 63.331 62.300 -0.148 0.000 1.075 505 V CB -0.690 31.064 31.823 -0.117 0.000 0.746 505 V HN 0.659 nan 8.190 nan 0.000 0.479 506 A N 0.384 123.066 122.820 -0.230 0.000 5.479 506 A HA -0.249 4.093 4.320 0.036 0.000 0.301 506 A C 0.381 177.652 177.584 -0.522 0.000 1.961 506 A CA 1.552 53.326 52.037 -0.438 0.000 0.716 506 A CB -1.702 17.158 19.000 -0.233 0.000 1.266 506 A HN 0.674 nan 8.150 nan 0.000 0.372 507 H N -1.604 117.543 119.070 0.127 0.000 2.797 507 H HA 0.655 5.233 4.556 0.037 0.000 0.362 507 H C 1.022 176.502 175.328 0.254 0.000 1.183 507 H CA -0.053 56.084 56.048 0.148 0.000 1.197 507 H CB 1.636 31.469 29.762 0.117 0.000 1.835 507 H HN 1.145 nan 8.280 nan 0.000 0.567 508 A N 0.778 123.774 122.820 0.294 0.000 2.147 508 A HA 0.233 4.575 4.320 0.036 0.000 0.211 508 A C 0.675 178.258 177.584 -0.001 0.000 1.160 508 A CA 0.753 52.921 52.037 0.218 0.000 0.781 508 A CB 0.053 19.127 19.000 0.123 0.000 0.842 508 A HN 0.347 nan 8.150 nan 0.000 0.475 509 V N -5.861 113.961 119.914 -0.154 0.000 3.130 509 V HA 0.536 4.677 4.120 0.036 0.000 0.310 509 V C -2.606 173.192 176.094 -0.492 0.000 1.158 509 V CA -1.841 60.133 62.300 -0.543 0.000 1.029 509 V CB 1.400 33.063 31.823 -0.268 0.000 1.057 509 V HN 0.000 nan 8.190 nan 0.000 0.436 510 P HA -0.032 nan 4.420 nan 0.000 0.218 510 P C 0.394 177.672 177.300 -0.038 0.000 1.149 510 P CA 1.679 64.693 63.100 -0.144 0.000 0.817 510 P CB -0.088 31.553 31.700 -0.099 0.000 0.785 511 N N -2.261 116.378 118.700 -0.103 0.000 2.752 511 N HA 0.269 5.030 4.740 0.036 0.000 0.260 511 N C -2.911 172.526 175.510 -0.122 0.000 1.562 511 N CA -1.218 51.780 53.050 -0.088 0.000 0.788 511 N CB -0.393 38.058 38.487 -0.060 0.000 1.192 511 N HN 0.118 nan 8.380 nan 0.000 0.503 512 P HA 0.200 nan 4.420 nan 0.000 0.272 512 P C -0.203 177.010 177.300 -0.145 0.000 1.223 512 P CA 0.052 63.045 63.100 -0.179 0.000 0.784 512 P CB 0.566 32.081 31.700 -0.307 0.000 0.923 513 D N 2.234 122.575 120.400 -0.098 0.000 2.400 513 D HA 0.016 4.677 4.640 0.036 0.000 0.238 513 D C -1.468 174.785 176.300 -0.079 0.000 1.157 513 D CA -1.212 52.744 54.000 -0.073 0.000 0.889 513 D CB -0.067 40.704 40.800 -0.049 0.000 1.199 513 D HN 0.187 nan 8.370 nan 0.000 0.436 514 P HA -0.150 nan 4.420 nan 0.000 0.220 514 P C 1.312 178.594 177.300 -0.031 0.000 1.148 514 P CA 0.517 63.588 63.100 -0.049 0.000 0.803 514 P CB 0.102 31.782 31.700 -0.032 0.000 0.782 515 V N 0.194 120.094 119.914 -0.024 0.000 2.346 515 V HA -0.156 3.985 4.120 0.036 0.000 0.244 515 V C 2.593 178.684 176.094 -0.004 0.000 1.037 515 V CA 2.381 64.675 62.300 -0.010 0.000 1.029 515 V CB -1.967 29.851 31.823 -0.008 0.000 0.663 515 V HN 0.136 nan 8.190 nan 0.000 0.454 516 T N 0.170 114.715 114.554 -0.014 0.000 2.720 516 T HA -0.311 4.060 4.350 0.036 0.000 0.268 516 T C 1.859 176.568 174.700 0.014 0.000 1.037 516 T CA 2.272 64.372 62.100 -0.000 0.000 1.144 516 T CB -0.342 68.516 68.868 -0.016 0.000 0.864 516 T HN 0.383 nan 8.240 nan 0.000 0.444 517 M N 0.476 120.053 119.600 -0.039 0.000 2.073 517 M HA -0.107 4.395 4.480 0.036 0.000 0.258 517 M C 2.027 178.383 176.300 0.093 0.000 1.070 517 M CA 1.759 57.044 55.300 -0.025 0.000 1.103 517 M CB -0.319 32.215 32.600 -0.109 0.000 1.321 517 M HN 0.231 nan 8.290 nan 0.000 0.405 518 L N -0.632 120.618 121.223 0.045 0.000 2.046 518 L HA -0.248 4.114 4.340 0.036 0.000 0.208 518 L C 2.770 179.670 176.870 0.051 0.000 1.077 518 L CA 1.841 56.708 54.840 0.046 0.000 0.747 518 L CB -1.017 41.056 42.059 0.024 0.000 0.896 518 L HN 0.423 nan 8.230 nan 0.000 0.432 519 Q N -0.120 119.709 119.800 0.047 0.000 2.084 519 Q HA -0.229 4.133 4.340 0.036 0.000 0.202 519 Q C 1.814 177.852 176.000 0.063 0.000 0.978 519 Q CA 2.008 57.839 55.803 0.046 0.000 0.844 519 Q CB -0.347 28.413 28.738 0.038 0.000 0.898 519 Q HN 0.578 nan 8.270 nan 0.000 0.426 520 D N 0.169 120.629 120.400 0.100 0.000 2.104 520 D HA -0.098 4.564 4.640 0.036 0.000 0.194 520 D C 1.870 178.210 176.300 0.068 0.000 0.994 520 D CA 1.723 55.791 54.000 0.114 0.000 0.830 520 D CB -0.420 40.529 40.800 0.247 0.000 0.959 520 D HN 0.508 nan 8.370 nan 0.000 0.452 521 I N 0.790 121.411 120.570 0.084 0.000 2.335 521 I HA -0.257 3.935 4.170 0.036 0.000 0.251 521 I C 2.203 178.336 176.117 0.027 0.000 1.129 521 I CA 1.144 62.471 61.300 0.046 0.000 1.402 521 I CB -0.083 37.955 38.000 0.063 0.000 1.069 521 I HN -0.033 nan 8.210 nan 0.000 0.424 522 K N 0.381 120.801 120.400 0.033 0.000 2.211 522 K HA -0.107 4.234 4.320 0.036 0.000 0.203 522 K C 2.080 178.693 176.600 0.022 0.000 1.050 522 K CA 1.071 57.372 56.287 0.024 0.000 0.945 522 K CB -0.045 32.470 32.500 0.024 0.000 0.732 522 K HN 0.352 nan 8.250 nan 0.000 0.451 523 R N 0.257 120.773 120.500 0.027 0.000 2.237 523 R HA 0.034 4.396 4.340 0.036 0.000 0.195 523 R C 2.070 178.383 176.300 0.022 0.000 0.956 523 R CA 0.295 56.412 56.100 0.028 0.000 1.029 523 R CB 0.145 30.468 30.300 0.038 0.000 0.972 523 R HN 0.182 nan 8.270 nan 0.000 0.493 524 Q N 0.584 120.388 119.800 0.007 0.000 2.084 524 Q HA -0.097 4.265 4.340 0.036 0.000 0.202 524 Q C -0.905 175.094 176.000 -0.002 0.000 0.978 524 Q CA 1.432 57.229 55.803 -0.009 0.000 0.844 524 Q CB -0.742 27.971 28.738 -0.042 0.000 0.898 524 Q HN 0.227 nan 8.270 nan 0.000 0.426 525 P HA -0.176 nan 4.420 nan 0.000 0.217 525 P C 0.831 178.138 177.300 0.012 0.000 1.150 525 P CA 1.183 64.288 63.100 0.009 0.000 0.832 525 P CB 0.075 31.781 31.700 0.010 0.000 0.787 526 K N 0.072 120.482 120.400 0.016 0.000 2.103 526 K HA -0.107 4.235 4.320 0.036 0.000 0.207 526 K C 1.782 178.399 176.600 0.029 0.000 1.048 526 K CA 1.281 57.581 56.287 0.020 0.000 0.930 526 K CB -1.316 31.197 32.500 0.022 0.000 0.716 526 K HN -0.104 nan 8.250 nan 0.000 0.444 527 V N -0.133 119.802 119.914 0.035 0.000 2.287 527 V HA -0.253 3.888 4.120 0.036 0.000 0.248 527 V C 2.252 178.362 176.094 0.027 0.000 1.053 527 V CA 1.909 64.240 62.300 0.051 0.000 1.027 527 V CB -0.430 31.416 31.823 0.039 0.000 0.646 527 V HN 0.135 nan 8.190 nan 0.000 0.447 528 V N -0.291 119.622 119.914 -0.002 0.000 2.358 528 V HA -0.226 3.916 4.120 0.036 0.000 0.246 528 V C 2.417 178.510 176.094 -0.002 0.000 1.047 528 V CA 1.880 64.168 62.300 -0.019 0.000 1.035 528 V CB -0.701 31.112 31.823 -0.017 0.000 0.658 528 V HN 0.611 nan 8.190 nan 0.000 0.452 529 E N -0.115 120.090 120.200 0.008 0.000 2.085 529 E HA -0.219 4.152 4.350 0.036 0.000 0.194 529 E C 2.528 179.144 176.600 0.026 0.000 0.994 529 E CA 1.027 57.433 56.400 0.011 0.000 0.801 529 E CB -0.188 29.518 29.700 0.010 0.000 0.743 529 E HN 0.423 nan 8.360 nan 0.000 0.453 530 R N 0.577 121.097 120.500 0.033 0.000 2.075 530 R HA -0.074 4.288 4.340 0.036 0.000 0.232 530 R C 2.545 178.892 176.300 0.079 0.000 1.126 530 R CA 0.723 56.842 56.100 0.032 0.000 0.963 530 R CB -0.701 29.616 30.300 0.028 0.000 0.858 530 R HN 0.244 nan 8.270 nan 0.000 0.435 531 L N 0.655 121.961 121.223 0.138 0.000 2.042 531 L HA -0.194 4.168 4.340 0.036 0.000 0.210 531 L C 2.439 179.522 176.870 0.355 0.000 1.076 531 L CA 1.238 56.262 54.840 0.307 0.000 0.749 531 L CB -0.487 41.713 42.059 0.235 0.000 0.893 531 L HN 0.134 nan 8.230 nan 0.000 0.432 532 L N -0.516 120.797 121.223 0.150 0.000 2.275 532 L HA -0.137 4.224 4.340 0.036 0.000 0.215 532 L C 2.657 179.621 176.870 0.156 0.000 1.119 532 L CA 1.131 56.038 54.840 0.113 0.000 0.790 532 L CB -0.429 41.624 42.059 -0.009 0.000 0.919 532 L HN 0.385 nan 8.230 nan 0.000 0.443 533 S N -0.726 115.046 115.700 0.120 0.000 2.527 533 S HA 0.071 4.563 4.470 0.036 0.000 0.222 533 S C 0.848 175.493 174.600 0.074 0.000 0.985 533 S CA -0.207 58.035 58.200 0.071 0.000 0.921 533 S CB -0.392 62.818 63.200 0.016 0.000 0.772 533 S HN 0.221 nan 8.310 nan 0.000 0.529 534 L N 2.266 123.565 121.223 0.127 0.000 2.439 534 L HA 0.372 4.734 4.340 0.036 0.000 0.269 534 L C -2.325 174.607 176.870 0.103 0.000 1.179 534 L CA -2.243 52.596 54.840 -0.003 0.000 0.828 534 L CB -0.094 41.838 42.059 -0.211 0.000 1.106 534 L HN 0.040 nan 8.230 nan 0.000 0.467 535 P HA -0.026 nan 4.420 nan 0.000 0.269 535 P C 0.476 177.894 177.300 0.196 0.000 1.209 535 P CA -0.423 62.746 63.100 0.114 0.000 0.776 535 P CB 0.655 32.401 31.700 0.077 0.000 0.876 536 L N 3.595 124.937 121.223 0.199 0.000 2.043 536 L HA -0.237 4.124 4.340 0.036 0.000 0.212 536 L C 2.035 179.003 176.870 0.164 0.000 1.075 536 L CA 2.216 57.187 54.840 0.218 0.000 0.752 536 L CB -1.347 40.792 42.059 0.133 0.000 0.891 536 L HN 0.523 nan 8.230 nan 0.000 0.432 537 E N -2.019 118.239 120.200 0.095 0.000 2.204 537 E HA -0.304 4.067 4.350 0.036 0.000 0.194 537 E C 2.162 178.757 176.600 -0.008 0.000 0.989 537 E CA 1.518 57.940 56.400 0.036 0.000 0.824 537 E CB -0.971 28.736 29.700 0.013 0.000 0.756 537 E HN 0.659 nan 8.360 nan 0.000 0.477 538 Y N 0.332 120.559 120.300 -0.123 0.000 2.133 538 Y HA -0.126 4.453 4.550 0.047 0.000 0.287 538 Y C 1.564 177.340 175.900 -0.206 0.000 1.134 538 Y CA 1.675 59.619 58.100 -0.259 0.000 1.133 538 Y CB -0.453 37.820 38.460 -0.311 0.000 0.987 538 Y HN 0.053 nan 8.280 nan 0.000 0.502 539 W N 0.538 121.849 121.300 0.019 0.000 2.388 539 W HA -0.160 4.511 4.660 0.019 0.000 0.294 539 W C 2.851 179.352 176.519 -0.031 0.000 1.212 539 W CA 1.347 58.714 57.345 0.036 0.000 1.271 539 W CB -0.536 29.020 29.460 0.159 0.000 1.126 539 W HN 0.237 nan 8.180 nan 0.000 0.535 540 S N 0.674 116.461 115.700 0.145 0.000 2.447 540 S HA -0.278 4.213 4.470 0.036 0.000 0.233 540 S C 1.739 176.298 174.600 -0.068 0.000 1.006 540 S CA 1.300 59.541 58.200 0.068 0.000 0.957 540 S CB -0.842 62.392 63.200 0.056 0.000 0.773 540 S HN 0.611 nan 8.310 nan 0.000 0.507 541 Q N 0.123 119.742 119.800 -0.301 0.000 2.291 541 Q HA -0.062 4.300 4.340 0.036 0.000 0.206 541 Q C 1.081 176.846 176.000 -0.391 0.000 0.976 541 Q CA 1.108 56.657 55.803 -0.423 0.000 0.875 541 Q CB -0.656 27.701 28.738 -0.635 0.000 0.927 541 Q HN 0.607 nan 8.270 nan 0.000 0.450 542 F N 0.307 120.243 119.950 -0.023 0.000 2.780 542 F HA 0.166 4.706 4.527 0.022 0.000 0.299 542 F C 1.680 177.501 175.800 0.034 0.000 1.146 542 F CA 0.391 58.395 58.000 0.006 0.000 1.428 542 F CB 0.052 39.074 39.000 0.036 0.000 1.115 542 F HN 0.090 nan 8.300 nan 0.000 0.583 543 M N -0.004 119.690 119.600 0.155 0.000 2.556 543 M HA 0.212 4.713 4.480 0.036 0.000 0.245 543 M C 0.362 176.702 176.300 0.066 0.000 1.128 543 M CA 0.697 56.069 55.300 0.121 0.000 1.069 543 M CB -0.916 31.761 32.600 0.129 0.000 1.469 543 M HN 0.222 nan 8.290 nan 0.000 0.494 544 M N -2.186 117.438 119.600 0.039 0.000 3.008 544 M HA 0.525 5.027 4.480 0.036 0.000 0.271 544 M C -1.388 174.913 176.300 0.002 0.000 1.265 544 M CA -0.936 54.374 55.300 0.017 0.000 0.817 544 M CB 2.421 35.025 32.600 0.006 0.000 1.638 544 M HN -0.349 nan 8.290 nan 0.000 0.479 545 V N 1.630 121.542 119.914 -0.003 0.000 2.311 545 V HA 0.426 4.568 4.120 0.036 0.000 0.275 545 V C -0.382 175.699 176.094 -0.022 0.000 1.022 545 V CA -0.261 62.033 62.300 -0.010 0.000 0.830 545 V CB 0.887 32.709 31.823 -0.001 0.000 1.012 545 V HN 0.782 nan 8.190 nan 0.000 0.452 546 E N 0.000 120.176 120.200 -0.040 0.000 2.725 546 E HA 0.000 4.372 4.350 0.036 0.000 0.291 546 E CA 0.000 56.374 56.400 -0.044 0.000 0.976 546 E CB 0.000 29.659 29.700 -0.068 0.000 0.812 546 E HN 0.000 nan 8.360 nan 0.000 0.440