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 2ziw_1_A DATA FIRST_RESID 312 DATA SEQUENCE WHLSPGSYDI VLCVDLCETX XXXXXXXQEL VKELQRNSVT FDVRKLNVGD DATA SEQUENCE FLWVARERVT PVPGQLRPPV GKELVLDYII ERKRXDDLCG SIIDGRFREQ DATA SEQUENCE KFRLKRCGLR KPIYLVEECG XXXXXLSIPE STLQQAIVNT QVVDGFFVKR DATA SEQUENCE VQDAKESAAY LTIXTRYLQK LYQNCTLFCX XXXXXXXXXX XXXXXXANLS DATA SEQUENCE CSLXAFTEFN YGAIKNKCQT VREVFARQLX QISGVSGDKA AAVLEHYSTV DATA SEQUENCE SSLLQAYDKC SSETEKEKLL SSVKYGKLKR NLGPALSRTI YQLYCTRGPL DATA SEQUENCE S 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 312 W HA 0.000 nan 4.660 nan 0.000 0.303 312 W C 0.000 176.637 176.519 0.196 0.000 1.175 312 W CA 0.000 57.392 57.345 0.079 0.000 1.226 312 W CB 0.000 29.462 29.460 0.004 0.000 1.126 313 H N 4.082 123.327 119.070 0.290 0.000 2.370 313 H HA 0.319 4.876 4.556 0.000 0.000 0.304 313 H C 1.294 176.603 175.328 -0.032 0.000 1.055 313 H CA 1.008 57.062 56.048 0.011 0.000 1.373 313 H CB -0.221 29.525 29.762 -0.026 0.000 1.423 313 H HN 0.862 nan 8.280 nan 0.000 0.533 314 L N 2.093 123.478 121.223 0.270 0.000 3.295 314 L HA -0.190 4.150 4.340 0.000 0.000 0.686 314 L C -0.849 176.283 176.870 0.437 0.000 1.088 314 L CA 0.170 55.300 54.840 0.485 0.000 1.255 314 L CB -0.840 41.664 42.059 0.742 0.000 1.713 314 L HN 0.707 nan 8.230 nan 0.000 0.868 315 S N 4.382 120.377 115.700 0.492 0.000 2.603 315 S HA 0.635 5.105 4.470 0.000 0.000 0.268 315 S C -1.976 172.737 174.600 0.188 0.000 1.317 315 S CA -1.049 57.297 58.200 0.243 0.000 1.012 315 S CB 0.899 64.168 63.200 0.114 0.000 0.926 315 S HN 0.599 nan 8.310 nan 0.000 0.539 316 P HA -0.053 nan 4.420 nan 0.000 0.276 316 P C 1.317 178.479 177.300 -0.229 0.000 1.248 316 P CA 1.424 64.487 63.100 -0.062 0.000 0.834 316 P CB -0.402 31.299 31.700 0.002 0.000 0.888 317 G N -0.382 108.189 108.800 -0.381 0.000 2.693 317 G HA2 -0.398 3.563 3.960 0.000 0.000 0.240 317 G HA3 -0.398 3.563 3.960 0.000 0.000 0.240 317 G C 1.394 176.131 174.900 -0.271 0.000 1.102 317 G CA 1.299 46.233 45.100 -0.275 0.000 0.694 317 G HN 0.733 nan 8.290 nan 0.000 0.531 318 S N 0.197 115.759 115.700 -0.229 0.000 2.356 318 S HA 0.285 4.755 4.470 0.000 0.000 0.219 318 S C 1.481 176.026 174.600 -0.091 0.000 1.036 318 S CA 1.139 59.274 58.200 -0.108 0.000 0.965 318 S CB -0.526 62.674 63.200 -0.001 0.000 0.864 318 S HN 1.545 nan 8.310 nan 0.000 0.471 319 Y N 2.114 122.431 120.300 0.028 0.000 2.279 319 Y HA 0.630 5.180 4.550 0.000 0.000 0.350 319 Y C -0.642 175.261 175.900 0.006 0.000 1.288 319 Y CA -1.291 56.821 58.100 0.020 0.000 1.547 319 Y CB -0.215 38.252 38.460 0.012 0.000 1.381 319 Y HN -0.003 nan 8.280 nan 0.000 0.630 320 D N 0.467 121.088 120.400 0.367 0.000 2.947 320 D HA 0.335 4.975 4.640 0.000 0.000 0.224 320 D C -1.272 175.160 176.300 0.219 0.000 1.230 320 D CA -0.401 53.746 54.000 0.245 0.000 0.871 320 D CB 1.783 42.650 40.800 0.111 0.000 1.671 320 D HN 0.433 nan 8.370 nan 0.000 0.507 321 I N 2.093 122.777 120.570 0.191 0.000 2.337 321 I HA 0.315 4.485 4.170 0.000 0.000 0.291 321 I C -0.189 176.045 176.117 0.195 0.000 1.046 321 I CA -0.535 60.850 61.300 0.142 0.000 1.324 321 I CB 0.580 38.640 38.000 0.099 0.000 1.409 321 I HN 0.080 nan 8.210 nan 0.000 0.494 322 V N 7.109 127.166 119.914 0.238 0.000 2.569 322 V HA 0.290 4.410 4.120 0.000 0.000 0.301 322 V C -0.039 176.228 176.094 0.288 0.000 1.044 322 V CA -0.929 61.516 62.300 0.241 0.000 0.874 322 V CB 2.142 34.040 31.823 0.125 0.000 1.002 322 V HN 0.518 nan 8.190 nan 0.000 0.424 323 L N 5.013 126.434 121.223 0.330 0.000 2.483 323 L HA 0.385 4.726 4.340 0.000 0.000 0.275 323 L C -0.220 176.673 176.870 0.038 0.000 1.220 323 L CA 0.745 55.615 54.840 0.051 0.000 0.833 323 L CB 0.486 42.640 42.059 0.157 0.000 1.102 323 L HN 0.830 nan 8.230 nan 0.000 0.490 324 C N 3.749 123.004 119.300 -0.075 0.000 2.535 324 C HA 0.639 5.099 4.460 0.000 0.000 0.319 324 C C -0.425 174.604 174.990 0.065 0.000 1.171 324 C CA -1.078 57.958 59.018 0.029 0.000 1.394 324 C CB 1.336 29.076 27.740 0.001 0.000 1.990 324 C HN 0.586 nan 8.230 nan 0.000 0.466 325 V N 2.812 122.802 119.914 0.127 0.000 2.459 325 V HA 0.339 4.459 4.120 0.000 0.000 0.295 325 V C 0.073 176.144 176.094 -0.038 0.000 1.029 325 V CA 0.019 62.348 62.300 0.047 0.000 0.874 325 V CB 1.800 33.759 31.823 0.226 0.000 0.985 325 V HN 0.995 nan 8.190 nan 0.000 0.438 326 D N 3.040 123.327 120.400 -0.189 0.000 2.430 326 D HA 0.276 4.916 4.640 0.000 0.000 0.285 326 D C 0.669 176.912 176.300 -0.096 0.000 1.210 326 D CA -0.495 53.436 54.000 -0.114 0.000 1.080 326 D CB 0.612 41.321 40.800 -0.152 0.000 1.134 326 D HN 0.436 nan 8.370 nan 0.000 0.562 327 L N 1.314 122.493 121.223 -0.073 0.000 2.912 327 L HA 0.099 4.439 4.340 0.000 0.000 0.246 327 L C 1.040 177.875 176.870 -0.058 0.000 1.371 327 L CA -0.406 54.408 54.840 -0.043 0.000 1.196 327 L CB -0.802 41.243 42.059 -0.023 0.000 1.596 327 L HN 0.529 nan 8.230 nan 0.000 0.429 328 C N -0.168 119.071 119.300 -0.100 0.000 2.500 328 C HA -0.120 4.341 4.460 0.000 0.000 0.279 328 C C 2.680 177.668 174.990 -0.003 0.000 1.288 328 C CA 0.725 59.691 59.018 -0.086 0.000 1.710 328 C CB -0.038 27.598 27.740 -0.173 0.000 2.052 328 C HN 0.766 nan 8.230 nan 0.000 0.488 329 E N -0.016 120.197 120.200 0.022 0.000 2.013 329 E HA -0.141 4.209 4.350 0.000 0.000 0.202 329 E C 0.323 176.947 176.600 0.041 0.000 1.018 329 E CA 2.114 58.547 56.400 0.057 0.000 0.834 329 E CB 0.010 29.764 29.700 0.090 0.000 0.770 329 E HN 0.624 nan 8.360 nan 0.000 0.459 340 E N 2.108 122.331 120.200 0.039 0.000 2.012 340 E HA -0.168 4.182 4.350 0.000 0.000 0.197 340 E C 1.656 178.267 176.600 0.020 0.000 1.007 340 E CA 0.939 57.357 56.400 0.029 0.000 0.816 340 E CB -0.233 29.482 29.700 0.024 0.000 0.762 340 E HN 0.567 nan 8.360 nan 0.000 0.451 341 L N 1.135 122.370 121.223 0.020 0.000 2.293 341 L HA -0.323 4.017 4.340 0.000 0.000 0.230 341 L C 2.299 179.133 176.870 -0.060 0.000 1.118 341 L CA 1.952 56.789 54.840 -0.005 0.000 0.846 341 L CB -1.001 41.095 42.059 0.062 0.000 0.923 341 L HN 0.035 nan 8.230 nan 0.000 0.452 342 V N 0.637 120.536 119.914 -0.026 0.000 2.229 342 V HA -0.306 3.814 4.120 0.000 0.000 0.243 342 V C 2.638 178.717 176.094 -0.026 0.000 1.042 342 V CA 2.363 64.623 62.300 -0.066 0.000 1.000 342 V CB -0.741 31.133 31.823 0.084 0.000 0.637 342 V HN 0.613 nan 8.190 nan 0.000 0.446 343 K N 1.002 121.426 120.400 0.039 0.000 2.113 343 K HA -0.282 4.038 4.320 0.000 0.000 0.208 343 K C 1.882 178.499 176.600 0.028 0.000 1.047 343 K CA 2.296 58.616 56.287 0.055 0.000 0.928 343 K CB -0.331 32.199 32.500 0.050 0.000 0.716 343 K HN 0.437 nan 8.250 nan 0.000 0.446 344 E N 0.945 121.143 120.200 -0.004 0.000 2.358 344 E HA -0.054 4.296 4.350 0.000 0.000 0.195 344 E C 1.565 178.140 176.600 -0.042 0.000 1.010 344 E CA 0.265 56.657 56.400 -0.013 0.000 0.856 344 E CB -0.003 29.689 29.700 -0.013 0.000 0.795 344 E HN 0.353 nan 8.360 nan 0.000 0.504 345 L N 0.159 121.317 121.223 -0.109 0.000 2.492 345 L HA 0.133 4.473 4.340 0.000 0.000 0.223 345 L C 1.662 178.491 176.870 -0.068 0.000 1.132 345 L CA 1.211 55.937 54.840 -0.191 0.000 0.850 345 L CB -0.006 41.751 42.059 -0.503 0.000 0.966 345 L HN 0.107 nan 8.230 nan 0.000 0.454 346 Q N -1.278 118.546 119.800 0.039 0.000 2.259 346 Q HA 0.015 4.355 4.340 0.000 0.000 0.201 346 Q C 2.049 178.103 176.000 0.091 0.000 0.938 346 Q CA 0.503 56.398 55.803 0.155 0.000 0.872 346 Q CB 0.055 28.916 28.738 0.204 0.000 0.971 346 Q HN 0.381 nan 8.270 nan 0.000 0.494 347 R N 0.853 121.387 120.500 0.057 0.000 2.211 347 R HA -0.113 4.227 4.340 0.000 0.000 0.240 347 R C 1.236 177.561 176.300 0.040 0.000 1.144 347 R CA 1.287 57.413 56.100 0.043 0.000 0.992 347 R CB -0.273 30.045 30.300 0.030 0.000 0.869 347 R HN 0.381 nan 8.270 nan 0.000 0.462 348 N N -0.027 118.696 118.700 0.039 0.000 2.412 348 N HA 0.015 4.755 4.740 0.000 0.000 0.184 348 N C -0.586 174.958 175.510 0.057 0.000 1.101 348 N CA -0.056 53.017 53.050 0.038 0.000 0.881 348 N CB 0.432 38.934 38.487 0.025 0.000 0.969 348 N HN -0.088 nan 8.380 nan 0.000 0.459 349 S N 0.685 116.432 115.700 0.078 0.000 3.578 349 S HA -0.107 4.363 4.470 0.000 0.000 0.449 349 S C -0.670 173.998 174.600 0.113 0.000 0.853 349 S CA 0.002 58.258 58.200 0.094 0.000 1.348 349 S CB -0.976 62.263 63.200 0.065 0.000 0.907 349 S HN 0.144 nan 8.310 nan 0.000 0.627 350 V N 2.547 122.564 119.914 0.170 0.000 2.531 350 V HA 0.595 4.715 4.120 0.000 0.000 0.301 350 V C 0.680 176.979 176.094 0.341 0.000 1.034 350 V CA -0.382 62.041 62.300 0.205 0.000 0.865 350 V CB 2.134 34.057 31.823 0.167 0.000 0.995 350 V HN 0.739 nan 8.190 nan 0.000 0.424 351 T N 2.559 117.260 114.554 0.244 0.000 2.794 351 T HA 0.649 4.999 4.350 0.000 0.000 0.296 351 T C -0.696 174.176 174.700 0.287 0.000 0.949 351 T CA -0.223 61.991 62.100 0.189 0.000 1.101 351 T CB 0.102 69.018 68.868 0.079 0.000 0.905 351 T HN 0.670 nan 8.240 nan 0.000 0.516 352 F N 0.534 120.513 119.950 0.050 0.000 2.562 352 F HA 0.598 5.125 4.527 0.000 0.000 0.319 352 F C -0.804 175.010 175.800 0.024 0.000 1.154 352 F CA -2.098 55.929 58.000 0.045 0.000 0.931 352 F CB 0.982 40.017 39.000 0.060 0.000 1.198 352 F HN 0.512 nan 8.300 nan 0.000 0.444 353 D N 3.461 123.882 120.400 0.034 0.000 2.339 353 D HA 0.253 4.893 4.640 0.000 0.000 0.241 353 D C -0.546 175.766 176.300 0.020 0.000 1.183 353 D CA -0.262 53.711 54.000 -0.046 0.000 0.859 353 D CB 1.458 42.224 40.800 -0.056 0.000 1.067 353 D HN 0.483 nan 8.370 nan 0.000 0.484 354 V N 6.354 126.273 119.914 0.007 0.000 2.266 354 V HA 0.118 4.238 4.120 0.000 0.000 0.240 354 V C 1.073 177.179 176.094 0.019 0.000 1.225 354 V CA 0.118 62.453 62.300 0.057 0.000 1.237 354 V CB -1.298 30.561 31.823 0.060 0.000 1.343 354 V HN 0.524 nan 8.190 nan 0.000 0.496 355 R N 3.223 123.736 120.500 0.022 0.000 2.917 355 R HA 0.627 4.968 4.340 0.000 0.000 0.220 355 R C -0.082 176.248 176.300 0.050 0.000 1.485 355 R CA -1.119 54.996 56.100 0.026 0.000 1.037 355 R CB 1.148 31.454 30.300 0.010 0.000 1.929 355 R HN 0.226 nan 8.270 nan 0.000 0.526 356 K N 1.375 121.827 120.400 0.087 0.000 2.334 356 K HA 0.282 4.602 4.320 0.000 0.000 0.265 356 K C -1.118 175.560 176.600 0.130 0.000 1.039 356 K CA -0.395 55.940 56.287 0.080 0.000 0.920 356 K CB 0.682 33.220 32.500 0.064 0.000 1.160 356 K HN 0.468 nan 8.250 nan 0.000 0.451 357 L N 4.936 126.212 121.223 0.089 0.000 2.260 357 L HA 0.220 4.560 4.340 0.000 0.000 0.289 357 L C 0.916 177.790 176.870 0.006 0.000 1.057 357 L CA -0.253 54.649 54.840 0.104 0.000 0.811 357 L CB 0.917 43.027 42.059 0.086 0.000 1.184 357 L HN 0.745 nan 8.230 nan 0.000 0.429 358 N N 1.683 120.340 118.700 -0.072 0.000 2.550 358 N HA -0.021 4.719 4.740 0.000 0.000 0.186 358 N C -0.255 175.183 175.510 -0.121 0.000 1.110 358 N CA 0.195 53.167 53.050 -0.130 0.000 0.912 358 N CB 0.628 38.978 38.487 -0.230 0.000 0.968 358 N HN 0.295 nan 8.380 nan 0.000 0.448 359 V N -0.437 119.434 119.914 -0.071 0.000 2.852 359 V HA 0.559 4.680 4.120 0.000 0.000 0.300 359 V C -0.632 175.486 176.094 0.039 0.000 1.205 359 V CA -0.140 62.146 62.300 -0.024 0.000 0.940 359 V CB 1.033 32.833 31.823 -0.039 0.000 1.047 359 V HN 0.307 nan 8.190 nan 0.000 0.429 360 G N 5.048 113.850 108.800 0.003 0.000 2.825 360 G HA2 -0.077 3.883 3.960 0.000 0.000 0.684 360 G HA3 -0.077 3.883 3.960 0.000 0.000 0.684 360 G C -1.054 173.808 174.900 -0.064 0.000 1.528 360 G CA 0.072 45.162 45.100 -0.018 0.000 0.963 360 G HN 1.041 nan 8.290 nan 0.000 0.577 361 D N 0.867 121.188 120.400 -0.132 0.000 2.217 361 D HA 0.621 5.261 4.640 0.000 0.000 0.243 361 D C 0.337 176.433 176.300 -0.340 0.000 1.054 361 D CA 0.072 53.846 54.000 -0.376 0.000 0.838 361 D CB 0.649 41.151 40.800 -0.496 0.000 1.162 361 D HN 0.700 nan 8.370 nan 0.000 0.472 362 F N -0.002 119.887 119.950 -0.102 0.000 2.145 362 F HA -0.170 4.357 4.527 0.000 0.000 0.508 362 F C -0.251 175.345 175.800 -0.339 0.000 1.275 362 F CA -0.363 57.490 58.000 -0.246 0.000 1.633 362 F CB -1.188 37.652 39.000 -0.267 0.000 2.610 362 F HN 0.436 nan 8.300 nan 0.000 0.724 363 L N 0.580 121.632 121.223 -0.285 0.000 2.630 363 L HA 0.855 5.195 4.340 0.000 0.000 0.258 363 L C -1.803 174.790 176.870 -0.462 0.000 1.072 363 L CA -0.982 53.677 54.840 -0.301 0.000 0.885 363 L CB 2.614 44.623 42.059 -0.083 0.000 1.502 363 L HN 0.493 nan 8.230 nan 0.000 0.406 364 W N 2.017 123.350 121.300 0.055 0.000 2.475 364 W HA 0.610 5.270 4.660 0.000 0.000 0.320 364 W C -0.721 175.792 176.519 -0.010 0.000 1.022 364 W CA -0.687 56.681 57.345 0.038 0.000 1.240 364 W CB 2.073 31.561 29.460 0.046 0.000 1.328 364 W HN 0.367 nan 8.180 nan 0.000 0.439 365 V N 3.767 123.787 119.914 0.177 0.000 2.612 365 V HA 0.774 4.894 4.120 0.000 0.000 0.301 365 V C -0.143 175.988 176.094 0.062 0.000 1.046 365 V CA -0.510 61.843 62.300 0.087 0.000 0.946 365 V CB 1.731 33.551 31.823 -0.005 0.000 1.003 365 V HN 0.537 nan 8.190 nan 0.000 0.459 366 A N 6.963 129.785 122.820 0.003 0.000 2.969 366 A HA 0.529 4.850 4.320 0.000 0.000 0.328 366 A C 0.348 177.968 177.584 0.059 0.000 1.355 366 A CA -0.681 51.338 52.037 -0.029 0.000 1.018 366 A CB -0.297 18.559 19.000 -0.239 0.000 1.159 366 A HN 0.956 nan 8.150 nan 0.000 0.505 367 R N 1.358 121.905 120.500 0.078 0.000 2.442 367 R HA 0.293 4.633 4.340 0.000 0.000 0.291 367 R C -0.035 176.333 176.300 0.112 0.000 1.069 367 R CA -0.383 55.761 56.100 0.075 0.000 1.022 367 R CB 0.755 31.071 30.300 0.027 0.000 0.976 367 R HN 0.598 nan 8.270 nan 0.000 0.443 368 E N 1.791 122.056 120.200 0.107 0.000 2.413 368 E HA 0.052 4.402 4.350 0.000 0.000 0.263 368 E C -0.432 176.195 176.600 0.045 0.000 1.015 368 E CA -0.249 56.209 56.400 0.098 0.000 0.916 368 E CB 0.561 30.294 29.700 0.054 0.000 0.947 368 E HN 0.677 nan 8.360 nan 0.000 0.440 369 R N 2.751 123.270 120.500 0.032 0.000 2.234 369 R HA 0.453 4.793 4.340 0.000 0.000 0.324 369 R C -0.867 175.427 176.300 -0.011 0.000 1.054 369 R CA -0.354 55.748 56.100 0.003 0.000 0.912 369 R CB 0.673 30.967 30.300 -0.011 0.000 1.030 369 R HN 0.361 nan 8.270 nan 0.000 0.455 370 V N 1.862 121.765 119.914 -0.018 0.000 2.925 370 V HA 0.724 4.844 4.120 0.000 0.000 0.311 370 V C 0.073 176.152 176.094 -0.026 0.000 1.104 370 V CA -0.563 61.720 62.300 -0.028 0.000 0.954 370 V CB 2.734 34.535 31.823 -0.036 0.000 1.022 370 V HN 1.042 nan 8.190 nan 0.000 0.427 371 T N 1.633 116.170 114.554 -0.027 0.000 2.926 371 T HA 0.636 4.986 4.350 0.000 0.000 0.289 371 T C -2.798 171.887 174.700 -0.025 0.000 1.054 371 T CA -1.640 60.445 62.100 -0.024 0.000 1.015 371 T CB 1.718 70.573 68.868 -0.022 0.000 1.167 371 T HN 0.597 nan 8.240 nan 0.000 0.526 372 P HA 0.326 nan 4.420 nan 0.000 0.269 372 P C -1.129 176.158 177.300 -0.022 0.000 1.217 372 P CA -0.313 62.774 63.100 -0.022 0.000 0.783 372 P CB 0.469 32.158 31.700 -0.019 0.000 0.898 373 V N 2.823 122.724 119.914 -0.022 0.000 2.638 373 V HA 0.296 4.416 4.120 0.000 0.000 0.306 373 V C -2.331 173.752 176.094 -0.019 0.000 1.052 373 V CA -1.929 60.358 62.300 -0.022 0.000 0.885 373 V CB 1.874 33.682 31.823 -0.025 0.000 0.999 373 V HN 0.504 nan 8.190 nan 0.000 0.424 374 P HA 0.291 nan 4.420 nan 0.000 0.268 374 P C 0.954 178.245 177.300 -0.015 0.000 1.204 374 P CA 1.330 64.421 63.100 -0.015 0.000 0.768 374 P CB 0.808 32.500 31.700 -0.014 0.000 0.842 375 G N 1.843 110.634 108.800 -0.014 0.000 2.234 375 G HA2 -0.284 3.676 3.960 0.000 0.000 0.260 375 G HA3 -0.284 3.676 3.960 0.000 0.000 0.260 375 G C 0.269 175.160 174.900 -0.015 0.000 0.987 375 G CA 0.343 45.435 45.100 -0.014 0.000 0.625 375 G HN 0.774 nan 8.290 nan 0.000 0.532 376 Q N 1.068 120.858 119.800 -0.017 0.000 2.333 376 Q HA 0.476 4.817 4.340 0.000 0.000 0.299 376 Q C 1.501 177.491 176.000 -0.017 0.000 1.067 376 Q CA 0.261 56.052 55.803 -0.019 0.000 0.943 376 Q CB 0.587 29.312 28.738 -0.021 0.000 1.233 376 Q HN 0.437 nan 8.270 nan 0.000 0.401 377 L N 1.273 122.486 121.223 -0.018 0.000 1.961 377 L HA -0.018 4.322 4.340 0.000 0.000 0.209 377 L C 1.366 178.226 176.870 -0.016 0.000 1.075 377 L CA 1.308 56.139 54.840 -0.016 0.000 0.749 377 L CB -0.223 41.827 42.059 -0.015 0.000 0.890 377 L HN 0.676 nan 8.230 nan 0.000 0.433 378 R N -0.968 119.522 120.500 -0.017 0.000 2.807 378 R HA 0.373 4.713 4.340 0.000 0.000 0.276 378 R C -2.422 173.865 176.300 -0.020 0.000 0.979 378 R CA -1.963 54.126 56.100 -0.017 0.000 0.928 378 R CB 1.704 31.994 30.300 -0.016 0.000 1.191 378 R HN -0.152 nan 8.270 nan 0.000 0.471 379 P HA -0.037 nan 4.420 nan 0.000 0.261 379 P C -2.242 175.042 177.300 -0.026 0.000 1.173 379 P CA -0.435 62.651 63.100 -0.023 0.000 0.760 379 P CB 0.066 31.753 31.700 -0.022 0.000 0.783 380 P HA 0.047 nan 4.420 nan 0.000 0.272 380 P C -0.925 176.354 177.300 -0.035 0.000 1.240 380 P CA 0.005 63.083 63.100 -0.036 0.000 0.791 380 P CB 0.595 32.270 31.700 -0.041 0.000 0.978 381 V N -2.141 117.749 119.914 -0.039 0.000 2.487 381 V HA 0.742 4.862 4.120 0.000 0.000 0.298 381 V C 0.334 176.402 176.094 -0.042 0.000 1.028 381 V CA -0.785 61.493 62.300 -0.036 0.000 0.860 381 V CB 1.064 32.869 31.823 -0.029 0.000 0.991 381 V HN 0.708 nan 8.190 nan 0.000 0.427 382 G N 3.607 112.386 108.800 -0.034 0.000 2.378 382 G HA2 0.311 4.271 3.960 0.000 0.000 0.255 382 G HA3 0.311 4.271 3.960 0.000 0.000 0.255 382 G C 0.044 174.939 174.900 -0.010 0.000 1.270 382 G CA -0.714 44.368 45.100 -0.028 0.000 0.876 382 G HN 0.909 nan 8.290 nan 0.000 0.521 383 K N 2.489 122.865 120.400 -0.039 0.000 2.491 383 K HA 0.017 4.337 4.320 0.000 0.000 0.279 383 K C 0.077 176.786 176.600 0.181 0.000 1.026 383 K CA 0.743 57.041 56.287 0.019 0.000 1.070 383 K CB 0.758 33.118 32.500 -0.235 0.000 0.887 383 K HN 0.563 nan 8.250 nan 0.000 0.481 384 E N 2.557 122.882 120.200 0.209 0.000 2.179 384 E HA 0.313 4.663 4.350 0.000 0.000 0.275 384 E C -0.905 175.840 176.600 0.242 0.000 0.945 384 E CA -0.944 55.569 56.400 0.187 0.000 0.792 384 E CB 1.234 30.983 29.700 0.082 0.000 1.125 384 E HN 0.128 nan 8.360 nan 0.000 0.397 385 L N 1.944 123.251 121.223 0.141 0.000 2.362 385 L HA 0.433 4.773 4.340 0.000 0.000 0.271 385 L C -0.752 176.131 176.870 0.022 0.000 1.002 385 L CA -0.892 53.979 54.840 0.052 0.000 0.818 385 L CB 1.845 43.858 42.059 -0.076 0.000 1.298 385 L HN 0.324 nan 8.230 nan 0.000 0.420 386 V N 4.301 124.210 119.914 -0.008 0.000 2.417 386 V HA 0.518 4.638 4.120 0.000 0.000 0.291 386 V C -0.512 175.491 176.094 -0.152 0.000 1.024 386 V CA -0.708 61.557 62.300 -0.059 0.000 0.861 386 V CB 1.554 33.293 31.823 -0.140 0.000 0.985 386 V HN 0.565 nan 8.190 nan 0.000 0.436 387 L N 6.036 127.184 121.223 -0.124 0.000 2.453 387 L HA 0.267 4.607 4.340 0.000 0.000 0.272 387 L C 1.632 178.352 176.870 -0.251 0.000 1.182 387 L CA 0.609 55.335 54.840 -0.190 0.000 0.858 387 L CB 0.110 42.107 42.059 -0.103 0.000 1.120 387 L HN 0.659 nan 8.230 nan 0.000 0.474 388 D N 1.270 121.440 120.400 -0.385 0.000 2.322 388 D HA -0.223 4.417 4.640 0.000 0.000 0.210 388 D C -0.022 176.096 176.300 -0.304 0.000 0.983 388 D CA 1.406 55.182 54.000 -0.374 0.000 0.902 388 D CB -0.083 40.485 40.800 -0.386 0.000 0.905 388 D HN 0.332 nan 8.370 nan 0.000 0.483 389 Y N 0.204 120.546 120.300 0.069 0.000 2.336 389 Y HA 0.431 4.982 4.550 0.000 0.000 0.335 389 Y C 0.551 176.550 175.900 0.165 0.000 1.046 389 Y CA -0.859 57.327 58.100 0.143 0.000 1.198 389 Y CB 0.723 39.325 38.460 0.236 0.000 1.182 389 Y HN -0.207 nan 8.280 nan 0.000 0.502 390 I N 5.001 125.701 120.570 0.217 0.000 2.512 390 I HA 0.474 4.644 4.170 0.000 0.000 0.287 390 I C -1.316 174.860 176.117 0.098 0.000 1.069 390 I CA -0.607 60.744 61.300 0.085 0.000 1.056 390 I CB 0.904 38.893 38.000 -0.018 0.000 1.229 390 I HN 0.539 nan 8.210 nan 0.000 0.429 391 I N 5.867 126.500 120.570 0.105 0.000 2.664 391 I HA 0.375 4.545 4.170 0.000 0.000 0.308 391 I C -0.470 175.695 176.117 0.080 0.000 0.984 391 I CA -0.423 60.966 61.300 0.147 0.000 1.213 391 I CB 1.663 39.803 38.000 0.233 0.000 1.379 391 I HN 0.525 nan 8.210 nan 0.000 0.501 392 E N 4.662 124.861 120.200 -0.001 0.000 2.279 392 E HA 0.272 4.622 4.350 0.000 0.000 0.252 392 E C -0.864 175.664 176.600 -0.120 0.000 0.894 392 E CA -0.668 55.631 56.400 -0.168 0.000 0.785 392 E CB 0.911 30.313 29.700 -0.496 0.000 1.237 392 E HN 0.412 nan 8.360 nan 0.000 0.418 393 R N 3.569 124.117 120.500 0.080 0.000 2.297 393 R HA 0.464 4.804 4.340 0.000 0.000 0.308 393 R C -0.738 175.645 176.300 0.140 0.000 1.029 393 R CA -0.482 55.721 56.100 0.171 0.000 0.929 393 R CB 0.609 31.116 30.300 0.344 0.000 1.046 393 R HN 0.152 nan 8.270 nan 0.000 0.461 394 K N 4.238 124.756 120.400 0.196 0.000 2.535 394 K HA 0.330 4.650 4.320 0.000 0.000 0.250 394 K C -0.720 175.979 176.600 0.165 0.000 0.948 394 K CA -0.760 55.654 56.287 0.211 0.000 0.796 394 K CB 2.232 34.952 32.500 0.367 0.000 1.216 394 K HN 0.699 nan 8.250 nan 0.000 0.432 398 D N 1.546 121.964 120.400 0.031 0.000 2.123 398 D HA 0.004 4.644 4.640 0.000 0.000 0.200 398 D C 2.252 178.581 176.300 0.047 0.000 0.976 398 D CA 0.663 54.691 54.000 0.046 0.000 0.831 398 D CB 0.287 41.128 40.800 0.068 0.000 0.974 398 D HN 0.255 nan 8.370 nan 0.000 0.469 399 L N 0.247 121.495 121.223 0.040 0.000 2.353 399 L HA -0.113 4.227 4.340 0.000 0.000 0.220 399 L C 2.022 178.829 176.870 -0.105 0.000 1.133 399 L CA 0.880 55.714 54.840 -0.010 0.000 0.798 399 L CB -0.007 42.034 42.059 -0.030 0.000 0.922 399 L HN -0.001 nan 8.230 nan 0.000 0.445 400 C N -0.098 119.165 119.300 -0.061 0.000 2.489 400 C HA 0.010 4.470 4.460 0.000 0.000 0.279 400 C C 2.777 177.739 174.990 -0.048 0.000 1.266 400 C CA 0.878 59.853 59.018 -0.072 0.000 1.707 400 C CB -1.414 26.300 27.740 -0.043 0.000 2.059 400 C HN 0.745 nan 8.230 nan 0.000 0.481 401 G N -0.991 107.802 108.800 -0.012 0.000 2.443 401 G HA2 -0.186 3.774 3.960 0.000 0.000 0.219 401 G HA3 -0.186 3.774 3.960 0.000 0.000 0.219 401 G C 1.850 176.767 174.900 0.029 0.000 1.131 401 G CA 1.192 46.297 45.100 0.008 0.000 0.775 401 G HN 0.519 nan 8.290 nan 0.000 0.547 402 S N -0.448 115.279 115.700 0.044 0.000 2.453 402 S HA 0.095 4.565 4.470 0.000 0.000 0.231 402 S C 2.183 176.846 174.600 0.104 0.000 1.005 402 S CA 0.417 58.687 58.200 0.116 0.000 0.949 402 S CB -0.129 63.204 63.200 0.222 0.000 0.774 402 S HN 0.400 nan 8.310 nan 0.000 0.510 403 I N 0.313 120.874 120.570 -0.015 0.000 2.628 403 I HA 0.054 4.224 4.170 0.000 0.000 0.255 403 I C 1.737 177.850 176.117 -0.007 0.000 1.119 403 I CA 0.510 61.786 61.300 -0.040 0.000 1.448 403 I CB -0.104 37.786 38.000 -0.183 0.000 1.133 403 I HN 0.237 nan 8.210 nan 0.000 0.438 404 I N 0.968 121.529 120.570 -0.015 0.000 2.264 404 I HA -0.296 3.874 4.170 0.000 0.000 0.248 404 I C 1.616 177.740 176.117 0.011 0.000 1.111 404 I CA 1.369 62.665 61.300 -0.006 0.000 1.382 404 I CB -0.359 37.637 38.000 -0.007 0.000 1.060 404 I HN 0.233 nan 8.210 nan 0.000 0.418 405 D N 0.192 120.608 120.400 0.027 0.000 2.271 405 D HA 0.062 4.702 4.640 0.000 0.000 0.206 405 D C 1.793 178.122 176.300 0.049 0.000 0.967 405 D CA 1.239 55.261 54.000 0.037 0.000 0.867 405 D CB 0.286 41.113 40.800 0.045 0.000 0.960 405 D HN 0.399 nan 8.370 nan 0.000 0.509 406 G N 1.059 109.900 108.800 0.068 0.000 2.157 406 G HA2 -0.344 3.616 3.960 0.000 0.000 0.239 406 G HA3 -0.344 3.616 3.960 0.000 0.000 0.239 406 G C 1.086 176.049 174.900 0.104 0.000 0.982 406 G CA 0.240 45.388 45.100 0.080 0.000 0.650 406 G HN 0.352 nan 8.290 nan 0.000 0.527 407 R N -0.846 119.729 120.500 0.124 0.000 2.299 407 R HA 0.311 4.652 4.340 0.000 0.000 0.197 407 R C 2.033 178.442 176.300 0.181 0.000 0.971 407 R CA 0.612 56.789 56.100 0.128 0.000 1.030 407 R CB -0.198 30.171 30.300 0.115 0.000 0.932 407 R HN 0.375 nan 8.270 nan 0.000 0.477 408 F N 2.355 122.339 119.950 0.057 0.000 2.046 408 F HA -0.159 4.368 4.527 0.000 0.000 0.297 408 F C 2.045 177.891 175.800 0.077 0.000 1.123 408 F CA 1.600 59.642 58.000 0.071 0.000 1.199 408 F CB -0.023 38.995 39.000 0.031 0.000 0.972 408 F HN -0.227 nan 8.300 nan 0.000 0.474 409 R N -0.071 120.370 120.500 -0.098 0.000 2.189 409 R HA -0.125 4.215 4.340 0.000 0.000 0.223 409 R C 2.220 178.482 176.300 -0.064 0.000 1.092 409 R CA 1.188 57.169 56.100 -0.199 0.000 0.989 409 R CB -0.449 29.815 30.300 -0.059 0.000 0.876 409 R HN 0.483 nan 8.270 nan 0.000 0.457 410 E N 1.320 121.530 120.200 0.016 0.000 2.015 410 E HA -0.256 4.094 4.350 0.000 0.000 0.191 410 E C 2.035 178.718 176.600 0.138 0.000 0.991 410 E CA 1.075 57.533 56.400 0.097 0.000 0.802 410 E CB 0.060 29.811 29.700 0.086 0.000 0.759 410 E HN 0.245 nan 8.360 nan 0.000 0.447 411 Q N 0.565 120.416 119.800 0.085 0.000 2.248 411 Q HA -0.267 4.073 4.340 0.000 0.000 0.208 411 Q C 1.926 177.996 176.000 0.115 0.000 0.984 411 Q CA 1.773 57.631 55.803 0.092 0.000 0.875 411 Q CB 0.019 28.816 28.738 0.099 0.000 0.910 411 Q HN -0.005 nan 8.270 nan 0.000 0.433 412 K N -0.469 119.966 120.400 0.059 0.000 2.062 412 K HA -0.121 4.200 4.320 0.000 0.000 0.205 412 K C 1.639 178.391 176.600 0.254 0.000 1.051 412 K CA 1.187 57.538 56.287 0.107 0.000 0.941 412 K CB -0.313 32.051 32.500 -0.226 0.000 0.719 412 K HN 0.233 nan 8.250 nan 0.000 0.440 413 F N 1.516 121.488 119.950 0.037 0.000 2.075 413 F HA -0.125 4.402 4.527 0.000 0.000 0.297 413 F C 1.797 177.640 175.800 0.071 0.000 1.113 413 F CA 1.549 59.580 58.000 0.052 0.000 1.218 413 F CB -0.206 38.802 39.000 0.013 0.000 0.984 413 F HN -0.098 nan 8.300 nan 0.000 0.472 414 R N 0.161 120.633 120.500 -0.047 0.000 2.091 414 R HA -0.180 4.160 4.340 0.000 0.000 0.238 414 R C 2.399 178.638 176.300 -0.102 0.000 1.136 414 R CA 1.787 57.792 56.100 -0.160 0.000 0.959 414 R CB -0.839 29.442 30.300 -0.032 0.000 0.856 414 R HN 0.393 nan 8.270 nan 0.000 0.437 415 L N 1.064 122.304 121.223 0.027 0.000 2.141 415 L HA -0.146 4.194 4.340 0.000 0.000 0.209 415 L C 1.454 178.323 176.870 -0.003 0.000 1.094 415 L CA 1.416 56.281 54.840 0.042 0.000 0.763 415 L CB 0.025 42.175 42.059 0.151 0.000 0.908 415 L HN 0.095 nan 8.230 nan 0.000 0.437 416 K N -0.706 119.731 120.400 0.062 0.000 2.487 416 K HA 0.026 4.346 4.320 0.000 0.000 0.192 416 K C 1.257 177.815 176.600 -0.071 0.000 1.027 416 K CA 0.229 56.547 56.287 0.052 0.000 1.054 416 K CB 0.246 32.865 32.500 0.198 0.000 0.824 416 K HN 0.273 nan 8.250 nan 0.000 0.510 417 R N -0.332 120.071 120.500 -0.161 0.000 2.509 417 R HA 0.064 4.405 4.340 0.000 0.000 0.297 417 R C 1.858 178.089 176.300 -0.115 0.000 0.951 417 R CA 0.204 56.188 56.100 -0.192 0.000 1.103 417 R CB 0.291 30.363 30.300 -0.381 0.000 1.283 417 R HN 0.291 nan 8.270 nan 0.000 0.534 418 C N -1.541 117.725 119.300 -0.056 0.000 2.456 418 C HA 0.293 4.754 4.460 0.000 0.000 0.279 418 C C 1.615 176.665 174.990 0.100 0.000 1.427 418 C CA 0.471 59.507 59.018 0.031 0.000 1.778 418 C CB -0.451 27.390 27.740 0.168 0.000 1.842 418 C HN 0.612 nan 8.230 nan 0.000 0.531 419 G N -0.227 108.594 108.800 0.036 0.000 2.179 419 G HA2 -0.126 3.834 3.960 0.000 0.000 0.220 419 G HA3 -0.126 3.834 3.960 0.000 0.000 0.220 419 G C -0.452 174.441 174.900 -0.012 0.000 0.990 419 G CA 0.043 45.158 45.100 0.025 0.000 0.646 419 G HN 0.403 nan 8.290 nan 0.000 0.517 420 L N 1.891 123.094 121.223 -0.034 0.000 2.261 420 L HA 0.481 4.821 4.340 0.000 0.000 0.289 420 L C 1.845 178.668 176.870 -0.078 0.000 1.059 420 L CA -0.406 54.373 54.840 -0.100 0.000 0.816 420 L CB 0.891 42.859 42.059 -0.153 0.000 1.191 420 L HN 0.156 nan 8.230 nan 0.000 0.431 421 R N 2.114 122.568 120.500 -0.078 0.000 2.316 421 R HA -0.082 4.258 4.340 0.000 0.000 0.232 421 R C -0.195 176.102 176.300 -0.004 0.000 1.137 421 R CA 0.785 56.859 56.100 -0.042 0.000 1.012 421 R CB 0.118 30.391 30.300 -0.045 0.000 0.859 421 R HN 0.400 nan 8.270 nan 0.000 0.474 422 K N 0.643 121.046 120.400 0.006 0.000 2.827 422 K HA 0.282 4.602 4.320 0.000 0.000 0.186 422 K C -2.631 174.024 176.600 0.092 0.000 1.093 422 K CA -1.700 54.660 56.287 0.122 0.000 0.993 422 K CB 2.050 34.773 32.500 0.372 0.000 1.199 422 K HN -0.016 nan 8.250 nan 0.000 0.598 423 P HA 0.323 nan 4.420 nan 0.000 0.275 423 P C -0.171 177.083 177.300 -0.077 0.000 1.228 423 P CA -0.251 62.692 63.100 -0.261 0.000 0.786 423 P CB 1.262 32.454 31.700 -0.848 0.000 0.927 424 I N 1.780 122.386 120.570 0.061 0.000 2.647 424 I HA 0.323 4.493 4.170 0.000 0.000 0.295 424 I C -0.841 175.478 176.117 0.336 0.000 1.078 424 I CA -0.994 60.492 61.300 0.310 0.000 1.048 424 I CB 2.300 40.509 38.000 0.348 0.000 1.239 424 I HN 0.266 nan 8.210 nan 0.000 0.421 425 Y N 5.323 125.843 120.300 0.367 0.000 2.341 425 Y HA 0.577 5.127 4.550 0.000 0.000 0.338 425 Y C -1.014 175.020 175.900 0.223 0.000 0.965 425 Y CA -0.755 57.540 58.100 0.325 0.000 1.108 425 Y CB 1.792 40.469 38.460 0.363 0.000 1.180 425 Y HN 0.372 nan 8.280 nan 0.000 0.458 426 L N 6.863 128.286 121.223 0.332 0.000 2.294 426 L HA 0.648 4.988 4.340 0.000 0.000 0.283 426 L C -1.577 175.450 176.870 0.263 0.000 1.015 426 L CA -0.593 54.383 54.840 0.227 0.000 0.831 426 L CB 0.930 43.087 42.059 0.164 0.000 1.217 426 L HN 0.376 nan 8.230 nan 0.000 0.420 427 V N 5.505 125.544 119.914 0.209 0.000 2.398 427 V HA 0.589 4.709 4.120 0.000 0.000 0.286 427 V C 0.029 176.171 176.094 0.080 0.000 1.026 427 V CA -0.552 61.849 62.300 0.167 0.000 0.868 427 V CB 1.174 33.066 31.823 0.116 0.000 0.982 427 V HN 0.853 nan 8.190 nan 0.000 0.443 428 E N 3.396 123.642 120.200 0.076 0.000 2.404 428 E HA 0.591 4.941 4.350 0.000 0.000 0.264 428 E C 0.306 176.925 176.600 0.033 0.000 0.946 428 E CA -0.341 56.085 56.400 0.043 0.000 0.806 428 E CB 2.275 32.005 29.700 0.049 0.000 1.334 428 E HN 0.554 nan 8.360 nan 0.000 0.429 429 E N -0.796 119.417 120.200 0.022 0.000 3.859 429 E HA -0.333 4.017 4.350 0.000 0.000 0.218 429 E C -0.855 175.749 176.600 0.007 0.000 1.195 429 E CA 1.966 58.376 56.400 0.016 0.000 2.145 429 E CB -1.556 28.157 29.700 0.021 0.000 1.807 429 E HN 0.972 nan 8.360 nan 0.000 0.338 430 C N -0.946 118.357 119.300 0.004 0.000 0.168 430 C HA 0.359 4.819 4.460 0.000 0.000 0.017 430 C C 0.658 175.643 174.990 -0.009 0.000 0.171 430 C CA 0.653 59.667 59.018 -0.007 0.000 0.499 430 C CB -1.391 26.342 27.740 -0.011 0.000 3.212 430 C HN 1.823 nan 8.230 nan 0.000 1.118 438 S N 0.917 116.604 115.700 -0.022 0.000 2.601 438 S HA 0.585 5.055 4.470 0.000 0.000 0.271 438 S C -0.054 174.524 174.600 -0.036 0.000 1.305 438 S CA -0.427 57.757 58.200 -0.027 0.000 1.022 438 S CB 1.379 64.564 63.200 -0.026 0.000 0.940 438 S HN 0.212 nan 8.310 nan 0.000 0.525 439 I N 0.646 121.192 120.570 -0.040 0.000 8.399 439 I HA -0.123 4.047 4.170 0.000 0.000 0.126 439 I C -2.048 174.039 176.117 -0.049 0.000 1.785 439 I CA 0.092 61.361 61.300 -0.052 0.000 2.148 439 I CB -1.498 36.458 38.000 -0.075 0.000 3.696 439 I HN 0.670 nan 8.210 nan 0.000 0.202 440 P HA 0.034 nan 4.420 nan 0.000 0.269 440 P C 0.718 177.990 177.300 -0.046 0.000 1.215 440 P CA -0.167 62.910 63.100 -0.039 0.000 0.780 440 P CB 0.856 32.536 31.700 -0.033 0.000 0.898 441 E N 2.197 122.372 120.200 -0.041 0.000 2.058 441 E HA -0.203 4.147 4.350 0.000 0.000 0.194 441 E C 1.987 178.557 176.600 -0.049 0.000 0.997 441 E CA 2.375 58.748 56.400 -0.045 0.000 0.801 441 E CB -0.845 28.833 29.700 -0.036 0.000 0.746 441 E HN 0.507 nan 8.360 nan 0.000 0.450 442 S N -1.219 114.456 115.700 -0.042 0.000 2.407 442 S HA -0.225 4.245 4.470 0.000 0.000 0.235 442 S C 2.064 176.635 174.600 -0.049 0.000 1.036 442 S CA 1.750 59.926 58.200 -0.041 0.000 1.013 442 S CB -0.889 62.291 63.200 -0.033 0.000 0.820 442 S HN 0.274 nan 8.310 nan 0.000 0.476 443 T N 2.307 116.828 114.554 -0.055 0.000 2.937 443 T HA 0.270 4.620 4.350 0.000 0.000 0.260 443 T C 1.699 176.342 174.700 -0.096 0.000 1.051 443 T CA 0.821 62.881 62.100 -0.067 0.000 1.141 443 T CB -0.350 68.480 68.868 -0.063 0.000 0.879 443 T HN 0.284 nan 8.240 nan 0.000 0.459 444 L N 0.998 122.158 121.223 -0.105 0.000 1.994 444 L HA -0.160 4.181 4.340 0.000 0.000 0.208 444 L C 2.875 179.670 176.870 -0.125 0.000 1.071 444 L CA 1.578 56.334 54.840 -0.140 0.000 0.745 444 L CB -0.563 41.427 42.059 -0.115 0.000 0.892 444 L HN 0.284 nan 8.230 nan 0.000 0.431 445 Q N -0.388 119.359 119.800 -0.089 0.000 2.234 445 Q HA -0.296 4.044 4.340 0.000 0.000 0.206 445 Q C 2.138 178.095 176.000 -0.072 0.000 0.980 445 Q CA 1.622 57.380 55.803 -0.075 0.000 0.869 445 Q CB 0.059 28.763 28.738 -0.057 0.000 0.912 445 Q HN 0.310 nan 8.270 nan 0.000 0.436 446 Q N -0.333 119.425 119.800 -0.070 0.000 2.137 446 Q HA 0.009 4.349 4.340 0.000 0.000 0.198 446 Q C 1.776 177.744 176.000 -0.053 0.000 0.960 446 Q CA 1.623 57.393 55.803 -0.054 0.000 0.847 446 Q CB -0.393 28.317 28.738 -0.046 0.000 0.915 446 Q HN 0.466 nan 8.270 nan 0.000 0.448 447 A N 0.253 123.023 122.820 -0.084 0.000 1.877 447 A HA -0.119 4.202 4.320 0.000 0.000 0.216 447 A C 2.073 179.637 177.584 -0.034 0.000 1.186 447 A CA 1.481 53.483 52.037 -0.058 0.000 0.620 447 A CB -0.727 18.080 19.000 -0.321 0.000 0.822 447 A HN 0.448 nan 8.150 nan 0.000 0.443 448 I N -0.447 120.060 120.570 -0.106 0.000 2.394 448 I HA -0.168 4.002 4.170 0.000 0.000 0.251 448 I C 2.126 178.188 176.117 -0.091 0.000 1.136 448 I CA 0.850 62.084 61.300 -0.111 0.000 1.425 448 I CB -0.233 37.700 38.000 -0.110 0.000 1.079 448 I HN 0.135 nan 8.210 nan 0.000 0.425 449 V N 0.880 120.751 119.914 -0.072 0.000 2.488 449 V HA -0.146 3.974 4.120 0.000 0.000 0.246 449 V C 2.145 178.205 176.094 -0.058 0.000 1.046 449 V CA 1.372 63.635 62.300 -0.062 0.000 1.053 449 V CB -0.703 31.089 31.823 -0.051 0.000 0.679 449 V HN 0.419 nan 8.190 nan 0.000 0.458 450 N N 1.004 119.673 118.700 -0.052 0.000 2.058 450 N HA -0.168 4.573 4.740 0.000 0.000 0.191 450 N C 2.157 177.609 175.510 -0.096 0.000 1.037 450 N CA 2.302 55.320 53.050 -0.053 0.000 0.848 450 N CB -0.746 37.723 38.487 -0.030 0.000 1.021 450 N HN 0.665 nan 8.380 nan 0.000 0.422 451 T N -0.767 113.701 114.554 -0.144 0.000 2.822 451 T HA -0.232 4.118 4.350 0.000 0.000 0.270 451 T C 1.836 176.424 174.700 -0.187 0.000 1.064 451 T CA 1.561 63.482 62.100 -0.298 0.000 1.131 451 T CB -0.142 68.487 68.868 -0.398 0.000 0.858 451 T HN 0.342 nan 8.240 nan 0.000 0.483 452 Q N 0.284 120.030 119.800 -0.090 0.000 1.984 452 Q HA -0.006 4.334 4.340 0.000 0.000 0.196 452 Q C 2.413 178.412 176.000 -0.002 0.000 0.975 452 Q CA 1.279 57.066 55.803 -0.027 0.000 0.827 452 Q CB -0.152 28.551 28.738 -0.058 0.000 0.894 452 Q HN 0.443 nan 8.270 nan 0.000 0.438 453 V N 0.392 120.294 119.914 -0.020 0.000 2.358 453 V HA -0.177 3.943 4.120 0.000 0.000 0.246 453 V C 2.213 178.310 176.094 0.006 0.000 1.047 453 V CA 1.367 63.665 62.300 -0.003 0.000 1.035 453 V CB -0.062 31.754 31.823 -0.012 0.000 0.658 453 V HN 0.270 nan 8.190 nan 0.000 0.452 454 V N -0.225 119.680 119.914 -0.015 0.000 2.326 454 V HA -0.100 4.020 4.120 0.000 0.000 0.237 454 V C 2.105 178.201 176.094 0.003 0.000 1.044 454 V CA 1.717 64.011 62.300 -0.010 0.000 1.035 454 V CB -0.677 31.129 31.823 -0.028 0.000 0.675 454 V HN 0.473 nan 8.190 nan 0.000 0.470 455 D N 0.543 120.908 120.400 -0.058 0.000 2.309 455 D HA -0.043 4.598 4.640 0.000 0.000 0.212 455 D C 1.748 178.146 176.300 0.164 0.000 0.968 455 D CA 1.419 55.393 54.000 -0.043 0.000 0.882 455 D CB -0.195 40.355 40.800 -0.417 0.000 0.918 455 D HN 0.634 nan 8.370 nan 0.000 0.503 456 G N 0.494 109.378 108.800 0.141 0.000 2.160 456 G HA2 -0.287 3.673 3.960 0.000 0.000 0.251 456 G HA3 -0.287 3.673 3.960 0.000 0.000 0.251 456 G C 0.249 175.398 174.900 0.415 0.000 1.008 456 G CA -0.128 45.111 45.100 0.232 0.000 0.724 456 G HN 0.133 nan 8.290 nan 0.000 0.514 457 F N -0.713 119.308 119.950 0.119 0.000 2.331 457 F HA 0.676 5.203 4.527 0.000 0.000 0.293 457 F C 0.790 176.709 175.800 0.199 0.000 1.277 457 F CA -1.589 56.523 58.000 0.187 0.000 1.204 457 F CB 0.112 39.249 39.000 0.229 0.000 1.374 457 F HN 0.056 nan 8.300 nan 0.000 0.520 458 F N 1.084 121.237 119.950 0.339 0.000 2.402 458 F HA 0.563 5.090 4.527 0.000 0.000 0.355 458 F C -0.914 175.024 175.800 0.230 0.000 1.123 458 F CA -0.766 57.360 58.000 0.210 0.000 1.021 458 F CB 0.725 39.816 39.000 0.151 0.000 1.160 458 F HN -0.012 nan 8.300 nan 0.000 0.451 459 V N 5.833 125.583 119.914 -0.274 0.000 2.465 459 V HA 0.346 4.466 4.120 0.000 0.000 0.279 459 V C -0.501 175.463 176.094 -0.217 0.000 1.045 459 V CA -0.614 61.632 62.300 -0.090 0.000 0.938 459 V CB 1.438 33.203 31.823 -0.097 0.000 0.986 459 V HN 0.577 nan 8.190 nan 0.000 0.467 460 K N 4.728 125.125 120.400 -0.006 0.000 2.483 460 K HA 0.499 4.819 4.320 0.000 0.000 0.256 460 K C -0.505 176.040 176.600 -0.092 0.000 0.961 460 K CA -0.405 55.824 56.287 -0.097 0.000 0.873 460 K CB 0.926 33.282 32.500 -0.239 0.000 1.107 460 K HN 0.593 nan 8.250 nan 0.000 0.432 461 R N 2.026 122.468 120.500 -0.096 0.000 2.404 461 R HA 0.638 4.978 4.340 0.000 0.000 0.291 461 R C -0.780 175.475 176.300 -0.075 0.000 1.025 461 R CA -0.604 55.459 56.100 -0.060 0.000 0.991 461 R CB 1.399 31.666 30.300 -0.054 0.000 1.053 461 R HN 0.350 nan 8.270 nan 0.000 0.479 462 V N 1.978 121.865 119.914 -0.045 0.000 3.159 462 V HA 0.112 4.232 4.120 0.000 0.000 0.308 462 V C -0.020 176.068 176.094 -0.011 0.000 1.190 462 V CA -0.600 61.678 62.300 -0.037 0.000 1.037 462 V CB 2.352 34.149 31.823 -0.042 0.000 1.060 462 V HN 0.746 nan 8.190 nan 0.000 0.437 463 Q N 0.557 120.354 119.800 -0.005 0.000 2.339 463 Q HA 0.201 4.541 4.340 0.000 0.000 0.205 463 Q C 0.097 176.103 176.000 0.010 0.000 0.925 463 Q CA 1.003 56.807 55.803 0.002 0.000 0.898 463 Q CB 0.471 29.211 28.738 0.002 0.000 1.013 463 Q HN 0.771 nan 8.270 nan 0.000 0.504 464 D N -4.008 116.400 120.400 0.014 0.000 2.865 464 D HA 0.285 4.925 4.640 0.000 0.000 0.343 464 D C -0.343 175.971 176.300 0.023 0.000 1.372 464 D CA 0.310 54.322 54.000 0.020 0.000 0.862 464 D CB 0.109 40.919 40.800 0.017 0.000 1.425 464 D HN -0.107 nan 8.370 nan 0.000 0.501 465 A N 0.506 123.342 122.820 0.027 0.000 1.902 465 A HA -0.146 4.174 4.320 0.000 0.000 0.217 465 A C 1.837 179.428 177.584 0.012 0.000 1.181 465 A CA 1.630 53.683 52.037 0.027 0.000 0.623 465 A CB -0.422 18.598 19.000 0.032 0.000 0.818 465 A HN 0.381 nan 8.150 nan 0.000 0.443 466 K N 0.035 120.442 120.400 0.012 0.000 1.991 466 K HA -0.163 4.157 4.320 0.000 0.000 0.212 466 K C 1.835 178.443 176.600 0.013 0.000 1.049 466 K CA 1.998 58.290 56.287 0.009 0.000 0.932 466 K CB -0.546 31.961 32.500 0.012 0.000 0.717 466 K HN 0.659 nan 8.250 nan 0.000 0.441 467 E N -0.072 120.139 120.200 0.019 0.000 2.333 467 E HA -0.110 4.240 4.350 0.000 0.000 0.198 467 E C 1.886 178.512 176.600 0.044 0.000 1.007 467 E CA 0.613 57.030 56.400 0.028 0.000 0.845 467 E CB 0.092 29.802 29.700 0.018 0.000 0.766 467 E HN 0.160 nan 8.360 nan 0.000 0.507 468 S N -0.516 115.199 115.700 0.026 0.000 2.388 468 S HA -0.005 4.465 4.470 0.000 0.000 0.223 468 S C 1.918 176.512 174.600 -0.010 0.000 1.034 468 S CA 0.722 58.937 58.200 0.026 0.000 0.963 468 S CB 0.070 63.272 63.200 0.004 0.000 0.827 468 S HN 0.371 nan 8.310 nan 0.000 0.481 469 A N 1.632 124.427 122.820 -0.041 0.000 1.877 469 A HA 0.075 4.395 4.320 0.000 0.000 0.216 469 A C 2.352 179.914 177.584 -0.037 0.000 1.186 469 A CA 1.899 53.886 52.037 -0.083 0.000 0.620 469 A CB -1.286 17.677 19.000 -0.062 0.000 0.822 469 A HN 0.590 nan 8.150 nan 0.000 0.443 470 A N -1.328 121.500 122.820 0.013 0.000 1.892 470 A HA -0.195 4.125 4.320 0.000 0.000 0.218 470 A C 2.170 179.795 177.584 0.069 0.000 1.188 470 A CA 1.914 53.975 52.037 0.039 0.000 0.631 470 A CB -0.974 18.057 19.000 0.053 0.000 0.822 470 A HN 0.766 nan 8.150 nan 0.000 0.447 471 Y N 0.562 120.843 120.300 -0.032 0.000 2.128 471 Y HA -0.201 4.349 4.550 0.000 0.000 0.284 471 Y C 2.011 177.914 175.900 0.005 0.000 1.154 471 Y CA 1.810 59.898 58.100 -0.020 0.000 1.149 471 Y CB -0.429 38.022 38.460 -0.014 0.000 0.976 471 Y HN 0.238 nan 8.280 nan 0.000 0.505 472 L N -1.080 120.096 121.223 -0.080 0.000 1.994 472 L HA -0.278 4.062 4.340 0.000 0.000 0.208 472 L C 2.335 179.217 176.870 0.020 0.000 1.071 472 L CA 1.930 56.726 54.840 -0.074 0.000 0.745 472 L CB -1.182 40.755 42.059 -0.204 0.000 0.892 472 L HN 0.195 nan 8.230 nan 0.000 0.431 473 T N 0.595 115.144 114.554 -0.008 0.000 2.555 473 T HA -0.168 4.182 4.350 0.000 0.000 0.264 473 T C 1.172 175.875 174.700 0.006 0.000 1.083 473 T CA 1.006 63.121 62.100 0.025 0.000 1.179 473 T CB -0.444 68.434 68.868 0.017 0.000 0.863 473 T HN 0.048 nan 8.240 nan 0.000 0.412 477 R N 1.323 121.812 120.500 -0.019 0.000 2.168 477 R HA -0.125 4.215 4.340 0.000 0.000 0.242 477 R C 1.959 178.240 176.300 -0.031 0.000 1.123 477 R CA 2.123 58.222 56.100 -0.003 0.000 0.928 477 R CB -1.343 28.979 30.300 0.036 0.000 0.873 477 R HN 0.476 nan 8.270 nan 0.000 0.434 478 Y N 1.205 121.415 120.300 -0.149 0.000 2.298 478 Y HA -0.134 4.416 4.550 0.000 0.000 0.287 478 Y C 2.493 178.309 175.900 -0.141 0.000 1.164 478 Y CA 1.015 59.028 58.100 -0.146 0.000 1.229 478 Y CB -0.429 37.922 38.460 -0.182 0.000 0.977 478 Y HN 0.036 nan 8.280 nan 0.000 0.538 479 L N -0.883 120.315 121.223 -0.042 0.000 2.072 479 L HA -0.223 4.117 4.340 0.000 0.000 0.205 479 L C 2.327 179.270 176.870 0.123 0.000 1.079 479 L CA 1.171 56.006 54.840 -0.009 0.000 0.752 479 L CB -0.575 41.358 42.059 -0.208 0.000 0.906 479 L HN 0.227 nan 8.230 nan 0.000 0.436 480 Q N 0.174 120.009 119.800 0.058 0.000 2.030 480 Q HA -0.128 4.212 4.340 0.000 0.000 0.204 480 Q C 0.312 176.374 176.000 0.103 0.000 0.986 480 Q CA 1.042 56.911 55.803 0.111 0.000 0.843 480 Q CB -0.165 28.605 28.738 0.055 0.000 0.904 480 Q HN 0.265 nan 8.270 nan 0.000 0.420 481 K N 0.723 121.124 120.400 0.003 0.000 2.379 481 K HA 0.141 4.461 4.320 0.000 0.000 0.284 481 K C 0.269 176.839 176.600 -0.049 0.000 1.044 481 K CA 0.312 56.573 56.287 -0.045 0.000 0.974 481 K CB 1.150 33.566 32.500 -0.141 0.000 0.962 481 K HN 0.276 nan 8.250 nan 0.000 0.474 482 L N 1.793 122.978 121.223 -0.065 0.000 2.266 482 L HA -0.216 4.125 4.340 0.000 0.000 0.477 482 L C -0.025 176.631 176.870 -0.356 0.000 0.768 482 L CA 0.448 55.173 54.840 -0.192 0.000 2.313 482 L CB -1.244 40.677 42.059 -0.232 0.000 1.202 482 L HN 0.706 nan 8.230 nan 0.000 0.527 483 Y N -1.967 118.357 120.300 0.040 0.000 2.450 483 Y HA 0.098 4.649 4.550 0.000 0.000 0.279 483 Y C 2.151 178.161 175.900 0.183 0.000 1.106 483 Y CA -0.098 58.060 58.100 0.097 0.000 1.143 483 Y CB 0.336 38.849 38.460 0.088 0.000 1.328 483 Y HN -0.021 nan 8.280 nan 0.000 0.553 484 Q N 1.033 120.973 119.800 0.234 0.000 2.250 484 Q HA -0.344 3.996 4.340 0.000 0.000 0.218 484 Q C 0.570 176.621 176.000 0.085 0.000 1.021 484 Q CA 2.221 58.092 55.803 0.113 0.000 0.933 484 Q CB -0.541 28.218 28.738 0.035 0.000 0.993 484 Q HN 0.578 nan 8.270 nan 0.000 0.415 485 N N -1.502 117.254 118.700 0.093 0.000 2.377 485 N HA 0.116 4.856 4.740 0.000 0.000 0.259 485 N C -1.289 174.272 175.510 0.085 0.000 1.332 485 N CA -0.403 52.685 53.050 0.063 0.000 0.877 485 N CB 0.714 39.211 38.487 0.017 0.000 1.299 485 N HN 0.028 nan 8.380 nan 0.000 0.501 486 C N 0.512 119.914 119.300 0.170 0.000 2.225 486 C HA 0.199 4.659 4.460 0.000 0.000 0.328 486 C C 2.026 177.125 174.990 0.182 0.000 1.187 486 C CA -0.496 58.612 59.018 0.150 0.000 1.665 486 C CB -0.130 27.715 27.740 0.176 0.000 2.253 486 C HN 0.438 nan 8.230 nan 0.000 0.497 487 T N 2.880 117.461 114.554 0.045 0.000 2.399 487 T HA -0.142 4.208 4.350 0.000 0.000 0.242 487 T C 0.604 175.252 174.700 -0.087 0.000 1.348 487 T CA 2.237 64.308 62.100 -0.047 0.000 1.200 487 T CB -0.204 68.505 68.868 -0.265 0.000 0.862 487 T HN 0.679 nan 8.240 nan 0.000 0.404 488 L N -2.882 118.157 121.223 -0.307 0.000 1.165 488 L HA 0.235 4.575 4.340 0.000 0.000 0.354 488 L C -0.879 175.599 176.870 -0.654 0.000 0.940 488 L CA 0.179 54.818 54.840 -0.335 0.000 1.219 488 L CB -0.617 41.242 42.059 -0.334 0.000 0.364 488 L HN 0.574 nan 8.230 nan 0.000 0.177 489 F N -1.573 118.260 119.950 -0.195 0.000 3.397 489 F HA 0.687 5.215 4.527 0.000 0.000 0.327 489 F C -0.126 175.370 175.800 -0.507 0.000 1.143 489 F CA -0.159 57.657 58.000 -0.307 0.000 0.864 489 F CB 0.803 39.690 39.000 -0.188 0.000 1.530 489 F HN 0.728 nan 8.300 nan 0.000 0.498 509 N N 1.812 120.546 118.700 0.058 0.000 2.399 509 N HA 0.615 5.355 4.740 0.000 0.000 0.295 509 N C 0.015 175.566 175.510 0.068 0.000 1.048 509 N CA -0.491 52.635 53.050 0.128 0.000 0.886 509 N CB 1.696 40.267 38.487 0.139 0.000 1.185 509 N HN 1.058 nan 8.380 nan 0.000 0.487 510 L N -0.707 120.562 121.223 0.077 0.000 3.548 510 L HA -0.231 4.109 4.340 0.000 0.000 0.443 510 L C 0.455 177.301 176.870 -0.040 0.000 1.286 510 L CA 0.079 54.903 54.840 -0.027 0.000 0.863 510 L CB -1.868 40.090 42.059 -0.168 0.000 1.734 510 L HN 0.624 nan 8.230 nan 0.000 0.873 511 S N -1.271 114.442 115.700 0.023 0.000 2.608 511 S HA 0.346 4.816 4.470 0.000 0.000 0.261 511 S C 1.016 175.700 174.600 0.141 0.000 1.314 511 S CA 0.140 58.364 58.200 0.040 0.000 0.992 511 S CB 1.374 64.571 63.200 -0.005 0.000 0.935 511 S HN 0.446 nan 8.310 nan 0.000 0.564 512 C N 1.291 120.656 119.300 0.109 0.000 3.392 512 C HA 0.444 4.904 4.460 0.000 0.000 0.301 512 C C 1.141 176.194 174.990 0.105 0.000 1.354 512 C CA -0.406 58.688 59.018 0.127 0.000 1.732 512 C CB -0.490 27.332 27.740 0.136 0.000 2.269 512 C HN 0.742 nan 8.230 nan 0.000 0.673 513 S N 2.213 117.956 115.700 0.072 0.000 3.158 513 S HA 0.591 5.061 4.470 0.000 0.000 0.215 513 S C -0.147 174.434 174.600 -0.032 0.000 1.359 513 S CA -0.271 57.952 58.200 0.039 0.000 0.974 513 S CB -0.705 62.497 63.200 0.002 0.000 1.336 513 S HN 0.383 nan 8.310 nan 0.000 0.488 517 F N 2.420 122.465 119.950 0.157 0.000 2.095 517 F HA -0.187 4.340 4.527 0.000 0.000 0.298 517 F C 2.651 178.617 175.800 0.277 0.000 1.104 517 F CA 3.540 61.682 58.000 0.236 0.000 1.232 517 F CB 0.008 39.110 39.000 0.170 0.000 0.987 517 F HN 0.749 nan 8.300 nan 0.000 0.475 518 T N -2.371 112.385 114.554 0.336 0.000 2.821 518 T HA -0.208 4.142 4.350 0.000 0.000 0.267 518 T C 1.766 176.504 174.700 0.063 0.000 1.046 518 T CA 1.429 63.637 62.100 0.180 0.000 1.139 518 T CB -0.613 68.368 68.868 0.188 0.000 0.871 518 T HN 0.347 nan 8.240 nan 0.000 0.454 519 E N 0.708 120.967 120.200 0.097 0.000 2.110 519 E HA -0.051 4.299 4.350 0.000 0.000 0.193 519 E C 1.643 178.292 176.600 0.082 0.000 0.988 519 E CA 1.090 57.545 56.400 0.091 0.000 0.804 519 E CB -0.563 29.195 29.700 0.097 0.000 0.745 519 E HN 0.660 nan 8.360 nan 0.000 0.458 520 F N 0.885 120.777 119.950 -0.096 0.000 2.084 520 F HA -0.041 4.486 4.527 0.000 0.000 0.296 520 F C 1.815 177.475 175.800 -0.234 0.000 1.111 520 F CA 1.724 59.618 58.000 -0.175 0.000 1.224 520 F CB -0.603 38.248 39.000 -0.248 0.000 0.991 520 F HN -0.006 nan 8.300 nan 0.000 0.471 521 N N -1.466 116.621 118.700 -1.022 0.000 2.571 521 N HA -0.181 4.559 4.740 0.000 0.000 0.189 521 N C 1.425 176.665 175.510 -0.450 0.000 1.154 521 N CA 0.357 52.800 53.050 -1.011 0.000 0.907 521 N CB -0.122 37.913 38.487 -0.753 0.000 0.977 521 N HN 0.505 nan 8.380 nan 0.000 0.449 522 Y N -0.237 119.833 120.300 -0.384 0.000 2.301 522 Y HA 0.261 4.811 4.550 0.000 0.000 0.295 522 Y C 2.224 177.996 175.900 -0.215 0.000 1.126 522 Y CA 1.211 59.180 58.100 -0.219 0.000 1.154 522 Y CB -0.606 37.778 38.460 -0.127 0.000 1.075 522 Y HN -0.100 nan 8.280 nan 0.000 0.534 523 G N 0.457 109.077 108.800 -0.299 0.000 2.422 523 G HA2 -0.252 3.708 3.960 0.000 0.000 0.218 523 G HA3 -0.252 3.708 3.960 0.000 0.000 0.218 523 G C 1.756 176.440 174.900 -0.361 0.000 1.146 523 G CA 1.020 45.924 45.100 -0.327 0.000 0.769 523 G HN 0.583 nan 8.290 nan 0.000 0.547 524 A N 0.730 123.296 122.820 -0.424 0.000 1.873 524 A HA 0.083 4.403 4.320 0.000 0.000 0.215 524 A C 2.349 179.753 177.584 -0.299 0.000 1.186 524 A CA 1.249 53.069 52.037 -0.363 0.000 0.616 524 A CB -0.450 18.269 19.000 -0.468 0.000 0.823 524 A HN 0.368 nan 8.150 nan 0.000 0.442 525 I N -0.798 119.576 120.570 -0.326 0.000 2.423 525 I HA -0.291 3.879 4.170 0.000 0.000 0.254 525 I C 2.235 178.197 176.117 -0.258 0.000 1.151 525 I CA 1.624 62.774 61.300 -0.251 0.000 1.421 525 I CB -0.077 37.790 38.000 -0.222 0.000 1.079 525 I HN 0.333 nan 8.210 nan 0.000 0.431 526 K N 0.181 120.365 120.400 -0.361 0.000 2.044 526 K HA -0.071 4.249 4.320 0.000 0.000 0.204 526 K C 1.865 178.351 176.600 -0.190 0.000 1.049 526 K CA 1.107 57.208 56.287 -0.309 0.000 0.945 526 K CB -0.205 32.036 32.500 -0.432 0.000 0.724 526 K HN 0.301 nan 8.250 nan 0.000 0.440 527 N N 1.700 120.284 118.700 -0.194 0.000 2.036 527 N HA -0.231 4.509 4.740 0.000 0.000 0.195 527 N C 1.653 177.115 175.510 -0.080 0.000 1.037 527 N CA 1.277 54.245 53.050 -0.137 0.000 0.855 527 N CB -0.231 38.146 38.487 -0.182 0.000 1.033 527 N HN 0.196 nan 8.380 nan 0.000 0.423 528 K N 0.824 121.166 120.400 -0.096 0.000 2.074 528 K HA -0.130 4.190 4.320 0.000 0.000 0.209 528 K C 0.627 177.209 176.600 -0.030 0.000 1.048 528 K CA 0.662 56.918 56.287 -0.052 0.000 0.926 528 K CB -0.224 32.233 32.500 -0.073 0.000 0.713 528 K HN 0.242 nan 8.250 nan 0.000 0.444 529 C N 3.032 122.300 119.300 -0.054 0.000 2.563 529 C HA -0.010 4.451 4.460 0.000 0.000 0.411 529 C C 0.115 175.103 174.990 -0.004 0.000 1.386 529 C CA -0.341 58.657 59.018 -0.034 0.000 1.703 529 C CB -0.779 26.928 27.740 -0.056 0.000 2.596 529 C HN 0.550 nan 8.230 nan 0.000 0.605 530 Q N 4.680 124.486 119.800 0.010 0.000 2.351 530 Q HA 0.706 5.046 4.340 0.000 0.000 0.273 530 Q C -0.380 175.636 176.000 0.027 0.000 1.077 530 Q CA -0.571 55.248 55.803 0.027 0.000 0.843 530 Q CB 1.521 30.281 28.738 0.037 0.000 1.367 530 Q HN 0.754 nan 8.270 nan 0.000 0.449 531 T N -2.436 112.140 114.554 0.036 0.000 2.944 531 T HA 0.317 4.667 4.350 0.000 0.000 0.284 531 T C 1.154 175.884 174.700 0.050 0.000 1.010 531 T CA -0.688 61.434 62.100 0.037 0.000 1.025 531 T CB 1.204 70.094 68.868 0.036 0.000 1.079 531 T HN 0.395 nan 8.240 nan 0.000 0.516 532 V N 1.672 121.614 119.914 0.046 0.000 2.407 532 V HA -0.183 3.937 4.120 0.000 0.000 0.248 532 V C 2.917 179.071 176.094 0.101 0.000 1.055 532 V CA 2.335 64.669 62.300 0.056 0.000 1.049 532 V CB -1.189 30.650 31.823 0.027 0.000 0.662 532 V HN 0.977 nan 8.190 nan 0.000 0.455 533 R N 0.615 121.176 120.500 0.102 0.000 2.153 533 R HA -0.071 4.269 4.340 0.000 0.000 0.218 533 R C 1.907 178.291 176.300 0.140 0.000 1.072 533 R CA 1.477 57.670 56.100 0.156 0.000 0.990 533 R CB -0.469 29.899 30.300 0.114 0.000 0.889 533 R HN 0.505 nan 8.270 nan 0.000 0.452 534 E N 1.000 121.255 120.200 0.091 0.000 2.047 534 E HA -0.123 4.227 4.350 0.000 0.000 0.191 534 E C 2.027 178.671 176.600 0.074 0.000 0.987 534 E CA 1.563 58.000 56.400 0.063 0.000 0.799 534 E CB 0.043 29.773 29.700 0.050 0.000 0.752 534 E HN 0.159 nan 8.360 nan 0.000 0.449 535 V N 1.196 121.170 119.914 0.101 0.000 2.307 535 V HA -0.235 3.885 4.120 0.000 0.000 0.245 535 V C 1.990 178.189 176.094 0.174 0.000 1.045 535 V CA 1.684 64.051 62.300 0.112 0.000 1.024 535 V CB -0.580 31.307 31.823 0.106 0.000 0.651 535 V HN 0.296 nan 8.190 nan 0.000 0.449 536 F N 1.259 121.230 119.950 0.036 0.000 2.087 536 F HA -0.326 4.202 4.527 0.000 0.000 0.299 536 F C 2.376 178.203 175.800 0.046 0.000 1.100 536 F CA 1.673 59.700 58.000 0.045 0.000 1.226 536 F CB -0.202 38.818 39.000 0.032 0.000 0.983 536 F HN 0.143 nan 8.300 nan 0.000 0.479 537 A N 0.894 123.651 122.820 -0.104 0.000 1.865 537 A HA -0.221 4.099 4.320 0.000 0.000 0.217 537 A C 2.154 179.661 177.584 -0.129 0.000 1.191 537 A CA 1.586 53.493 52.037 -0.216 0.000 0.623 537 A CB -0.748 18.188 19.000 -0.106 0.000 0.826 537 A HN 0.346 nan 8.150 nan 0.000 0.444 538 R N 0.132 120.608 120.500 -0.040 0.000 2.119 538 R HA -0.190 4.150 4.340 0.000 0.000 0.246 538 R C 2.205 178.501 176.300 -0.006 0.000 1.146 538 R CA 1.879 57.969 56.100 -0.016 0.000 0.962 538 R CB -0.972 29.338 30.300 0.016 0.000 0.863 538 R HN 0.806 nan 8.270 nan 0.000 0.442 539 Q N 0.174 119.989 119.800 0.025 0.000 2.119 539 Q HA -0.003 4.337 4.340 0.000 0.000 0.201 539 Q C 1.143 177.159 176.000 0.026 0.000 0.972 539 Q CA 0.624 56.467 55.803 0.067 0.000 0.847 539 Q CB -0.080 28.774 28.738 0.194 0.000 0.903 539 Q HN 0.272 nan 8.270 nan 0.000 0.433 543 I N 2.046 122.607 120.570 -0.016 0.000 2.312 543 I HA 0.213 4.383 4.170 0.000 0.000 0.290 543 I C 0.611 176.716 176.117 -0.021 0.000 1.008 543 I CA -0.525 60.767 61.300 -0.014 0.000 1.226 543 I CB 1.565 39.562 38.000 -0.004 0.000 1.371 543 I HN -0.080 nan 8.210 nan 0.000 0.468 544 S N 5.051 120.741 115.700 -0.018 0.000 2.629 544 S HA 0.221 4.691 4.470 0.000 0.000 0.302 544 S C 1.028 175.615 174.600 -0.022 0.000 1.244 544 S CA 1.072 59.261 58.200 -0.019 0.000 1.098 544 S CB -0.111 63.081 63.200 -0.014 0.000 0.858 544 S HN 1.068 nan 8.310 nan 0.000 0.502 545 G N 2.746 111.527 108.800 -0.030 0.000 2.541 545 G HA2 -0.213 3.748 3.960 0.000 0.000 0.201 545 G HA3 -0.213 3.748 3.960 0.000 0.000 0.201 545 G C 0.221 175.078 174.900 -0.071 0.000 1.026 545 G CA -0.153 44.923 45.100 -0.039 0.000 0.687 545 G HN 1.676 nan 8.290 nan 0.000 0.492 546 V N 3.860 123.730 119.914 -0.073 0.000 2.356 546 V HA 0.658 4.778 4.120 0.000 0.000 0.258 546 V C 0.681 176.716 176.094 -0.098 0.000 1.065 546 V CA 0.577 62.812 62.300 -0.108 0.000 0.935 546 V CB 0.454 32.221 31.823 -0.093 0.000 1.061 546 V HN 1.353 nan 8.190 nan 0.000 0.484 547 S N 4.862 120.494 115.700 -0.114 0.000 2.652 547 S HA 0.537 5.007 4.470 0.000 0.000 0.270 547 S C 1.531 176.083 174.600 -0.081 0.000 1.243 547 S CA 0.000 58.153 58.200 -0.078 0.000 0.999 547 S CB 1.332 64.501 63.200 -0.053 0.000 0.973 547 S HN 1.278 nan 8.310 nan 0.000 0.544 548 G N 0.992 109.759 108.800 -0.055 0.000 2.556 548 G HA2 -0.295 3.665 3.960 0.000 0.000 0.220 548 G HA3 -0.295 3.665 3.960 0.000 0.000 0.220 548 G C 1.011 175.887 174.900 -0.039 0.000 1.156 548 G CA 1.294 46.363 45.100 -0.051 0.000 0.766 548 G HN 0.807 nan 8.290 nan 0.000 0.583 549 D N 0.664 121.061 120.400 -0.006 0.000 2.087 549 D HA -0.076 4.565 4.640 0.000 0.000 0.192 549 D C 2.560 178.867 176.300 0.013 0.000 0.993 549 D CA 1.117 55.149 54.000 0.053 0.000 0.828 549 D CB -0.258 40.650 40.800 0.180 0.000 0.968 549 D HN 0.318 nan 8.370 nan 0.000 0.448 550 K N 0.663 120.978 120.400 -0.141 0.000 2.113 550 K HA -0.130 4.190 4.320 0.000 0.000 0.208 550 K C 2.091 178.607 176.600 -0.140 0.000 1.047 550 K CA 1.254 57.364 56.287 -0.296 0.000 0.928 550 K CB -0.099 32.108 32.500 -0.487 0.000 0.716 550 K HN 0.045 nan 8.250 nan 0.000 0.446 551 A N 1.273 124.020 122.820 -0.122 0.000 1.969 551 A HA -0.023 4.297 4.320 0.000 0.000 0.218 551 A C 2.319 179.844 177.584 -0.097 0.000 1.169 551 A CA 1.575 53.535 52.037 -0.129 0.000 0.635 551 A CB -0.458 18.457 19.000 -0.141 0.000 0.810 551 A HN 0.325 nan 8.150 nan 0.000 0.445 552 A N -0.252 122.534 122.820 -0.056 0.000 1.970 552 A HA 0.317 4.637 4.320 0.000 0.000 0.216 552 A C 2.417 179.984 177.584 -0.029 0.000 1.170 552 A CA 1.559 53.575 52.037 -0.036 0.000 0.645 552 A CB -0.809 18.178 19.000 -0.022 0.000 0.816 552 A HN 0.880 nan 8.150 nan 0.000 0.447 553 A N -0.279 122.540 122.820 -0.002 0.000 1.851 553 A HA -0.104 4.216 4.320 0.000 0.000 0.216 553 A C 2.311 179.895 177.584 -0.000 0.000 1.195 553 A CA 1.977 54.024 52.037 0.016 0.000 0.622 553 A CB -1.284 17.788 19.000 0.121 0.000 0.831 553 A HN 1.074 nan 8.150 nan 0.000 0.444 554 V N -0.898 119.046 119.914 0.051 0.000 2.867 554 V HA -0.118 4.002 4.120 0.000 0.000 0.260 554 V C 2.069 178.241 176.094 0.130 0.000 1.099 554 V CA 2.070 64.451 62.300 0.135 0.000 1.122 554 V CB -0.434 31.458 31.823 0.115 0.000 0.708 554 V HN 0.400 nan 8.190 nan 0.000 0.490 555 L N 0.311 121.559 121.223 0.042 0.000 2.341 555 L HA 0.049 4.389 4.340 0.000 0.000 0.214 555 L C 2.439 179.312 176.870 0.006 0.000 1.115 555 L CA 1.957 56.850 54.840 0.089 0.000 0.820 555 L CB -0.511 41.580 42.059 0.053 0.000 0.944 555 L HN 0.522 nan 8.230 nan 0.000 0.452 556 E N -1.225 118.908 120.200 -0.112 0.000 2.106 556 E HA -0.231 4.119 4.350 0.000 0.000 0.192 556 E C 1.772 178.186 176.600 -0.310 0.000 0.984 556 E CA 1.119 57.380 56.400 -0.232 0.000 0.806 556 E CB 0.065 29.552 29.700 -0.355 0.000 0.750 556 E HN 0.579 nan 8.360 nan 0.000 0.458 557 H N -1.597 117.343 119.070 -0.217 0.000 2.415 557 H HA 0.026 4.583 4.556 0.000 0.000 0.297 557 H C -0.002 174.808 175.328 -0.864 0.000 1.048 557 H CA 0.850 56.560 56.048 -0.563 0.000 1.365 557 H CB 0.268 29.621 29.762 -0.682 0.000 1.421 557 H HN 0.130 nan 8.280 nan 0.000 0.533 558 Y N 0.340 120.727 120.300 0.144 0.000 2.344 558 Y HA 0.153 4.703 4.550 0.000 0.000 0.328 558 Y C 0.840 176.835 175.900 0.157 0.000 1.067 558 Y CA -0.908 57.251 58.100 0.099 0.000 1.247 558 Y CB 1.419 39.927 38.460 0.079 0.000 1.113 558 Y HN -0.035 nan 8.280 nan 0.000 0.465 559 S N -0.200 115.611 115.700 0.186 0.000 2.603 559 S HA 0.129 4.599 4.470 0.000 0.000 0.220 559 S C 0.513 175.197 174.600 0.141 0.000 0.967 559 S CA 0.560 58.867 58.200 0.179 0.000 0.920 559 S CB -0.294 62.957 63.200 0.084 0.000 0.773 559 S HN 0.683 nan 8.310 nan 0.000 0.529 560 T N -3.039 111.470 114.554 -0.075 0.000 2.889 560 T HA 0.470 4.820 4.350 0.000 0.000 0.315 560 T C 0.714 174.848 174.700 -0.943 0.000 1.291 560 T CA -0.201 61.627 62.100 -0.453 0.000 1.028 560 T CB 1.250 69.990 68.868 -0.214 0.000 1.235 560 T HN 0.386 nan 8.240 nan 0.000 0.491 561 V N 1.044 120.168 119.914 -1.316 0.000 2.453 561 V HA -0.098 4.022 4.120 0.000 0.000 0.252 561 V C 2.356 178.163 176.094 -0.478 0.000 1.068 561 V CA 2.871 64.556 62.300 -1.026 0.000 1.070 561 V CB -0.850 30.661 31.823 -0.520 0.000 0.664 561 V HN 1.061 nan 8.190 nan 0.000 0.461 562 S N -0.609 114.901 115.700 -0.317 0.000 2.387 562 S HA -0.178 4.292 4.470 0.000 0.000 0.226 562 S C 2.207 176.719 174.600 -0.148 0.000 1.026 562 S CA 1.950 60.048 58.200 -0.169 0.000 0.972 562 S CB -0.548 62.586 63.200 -0.110 0.000 0.814 562 S HN 0.827 nan 8.310 nan 0.000 0.477 563 S N 0.280 115.887 115.700 -0.155 0.000 2.428 563 S HA 0.020 4.490 4.470 0.000 0.000 0.230 563 S C 1.693 176.202 174.600 -0.153 0.000 1.014 563 S CA 0.997 59.159 58.200 -0.063 0.000 0.957 563 S CB -0.418 62.806 63.200 0.041 0.000 0.784 563 S HN 0.509 nan 8.310 nan 0.000 0.499 564 L N 1.123 122.160 121.223 -0.309 0.000 2.179 564 L HA 0.304 4.644 4.340 0.000 0.000 0.208 564 L C 1.902 178.551 176.870 -0.369 0.000 1.096 564 L CA 1.382 55.873 54.840 -0.582 0.000 0.779 564 L CB -0.478 41.300 42.059 -0.468 0.000 0.922 564 L HN 0.326 nan 8.230 nan 0.000 0.443 565 L N -0.758 120.364 121.223 -0.167 0.000 2.056 565 L HA -0.193 4.147 4.340 0.000 0.000 0.207 565 L C 2.631 179.499 176.870 -0.003 0.000 1.078 565 L CA 1.555 56.404 54.840 0.016 0.000 0.749 565 L CB -0.606 41.459 42.059 0.010 0.000 0.901 565 L HN 0.448 nan 8.230 nan 0.000 0.433 566 Q N 0.457 120.219 119.800 -0.062 0.000 2.061 566 Q HA -0.259 4.081 4.340 0.000 0.000 0.204 566 Q C 2.185 178.152 176.000 -0.056 0.000 0.984 566 Q CA 2.078 57.858 55.803 -0.038 0.000 0.846 566 Q CB -0.111 28.608 28.738 -0.032 0.000 0.902 566 Q HN 0.509 nan 8.270 nan 0.000 0.421 567 A N -0.629 122.090 122.820 -0.168 0.000 2.067 567 A HA -0.132 4.188 4.320 0.000 0.000 0.219 567 A C 1.452 178.901 177.584 -0.225 0.000 1.158 567 A CA 0.866 52.764 52.037 -0.233 0.000 0.661 567 A CB -0.526 18.163 19.000 -0.518 0.000 0.801 567 A HN 0.540 nan 8.150 nan 0.000 0.452 568 Y N -0.516 119.717 120.300 -0.112 0.000 2.365 568 Y HA -0.035 4.515 4.550 0.000 0.000 0.293 568 Y C 2.107 178.005 175.900 -0.004 0.000 1.119 568 Y CA 0.944 59.022 58.100 -0.037 0.000 1.203 568 Y CB -0.291 38.174 38.460 0.007 0.000 1.026 568 Y HN 0.499 nan 8.280 nan 0.000 0.549 569 D N -0.109 120.370 120.400 0.132 0.000 2.183 569 D HA -0.123 4.518 4.640 0.000 0.000 0.203 569 D C 1.688 178.021 176.300 0.055 0.000 0.969 569 D CA 1.212 55.261 54.000 0.083 0.000 0.842 569 D CB 0.069 40.901 40.800 0.053 0.000 0.957 569 D HN 0.126 nan 8.370 nan 0.000 0.484 570 K N -0.555 119.865 120.400 0.034 0.000 2.288 570 K HA 0.041 4.361 4.320 0.000 0.000 0.201 570 K C 0.552 177.168 176.600 0.027 0.000 1.048 570 K CA -0.016 56.284 56.287 0.023 0.000 0.956 570 K CB -0.009 32.498 32.500 0.011 0.000 0.746 570 K HN 0.214 nan 8.250 nan 0.000 0.461 571 C N 1.395 120.720 119.300 0.040 0.000 2.705 571 C HA 0.120 4.580 4.460 0.000 0.000 0.382 571 C C 0.923 175.936 174.990 0.038 0.000 1.322 571 C CA -0.659 58.383 59.018 0.040 0.000 2.290 571 C CB 0.376 28.157 27.740 0.068 0.000 2.650 571 C HN 0.406 nan 8.230 nan 0.000 0.695 572 S N 1.243 116.959 115.700 0.026 0.000 2.774 572 S HA 0.679 5.149 4.470 0.000 0.000 0.297 572 S C -0.614 173.995 174.600 0.015 0.000 1.143 572 S CA 0.380 58.593 58.200 0.021 0.000 1.090 572 S CB 0.939 64.147 63.200 0.014 0.000 1.019 572 S HN 2.424 nan 8.310 nan 0.000 0.482 573 S N 2.102 117.814 115.700 0.020 0.000 3.600 573 S HA -0.091 4.379 4.470 0.000 0.000 0.733 573 S C 0.163 174.767 174.600 0.006 0.000 0.915 573 S CA -0.149 58.057 58.200 0.011 0.000 1.145 573 S CB -1.074 62.125 63.200 -0.002 0.000 0.714 573 S HN 0.618 nan 8.310 nan 0.000 0.365 574 E N 1.085 121.283 120.200 -0.003 0.000 2.086 574 E HA 0.007 4.357 4.350 0.000 0.000 0.190 574 E C 2.290 178.772 176.600 -0.197 0.000 0.975 574 E CA 1.773 58.152 56.400 -0.034 0.000 0.813 574 E CB -0.974 28.762 29.700 0.061 0.000 0.768 574 E HN 1.024 nan 8.360 nan 0.000 0.457 575 T N -0.676 113.804 114.554 -0.122 0.000 3.025 575 T HA -0.117 4.233 4.350 0.000 0.000 0.270 575 T C 1.707 176.326 174.700 -0.137 0.000 1.126 575 T CA 1.367 63.384 62.100 -0.139 0.000 1.105 575 T CB 0.072 68.900 68.868 -0.067 0.000 0.884 575 T HN 0.168 nan 8.240 nan 0.000 0.522 576 E N 0.990 121.127 120.200 -0.105 0.000 2.102 576 E HA -0.016 4.334 4.350 0.000 0.000 0.190 576 E C 2.107 178.671 176.600 -0.060 0.000 0.971 576 E CA 0.325 56.687 56.400 -0.063 0.000 0.821 576 E CB 0.092 29.778 29.700 -0.024 0.000 0.777 576 E HN 0.505 nan 8.360 nan 0.000 0.460 577 K N 1.119 121.473 120.400 -0.075 0.000 2.002 577 K HA -0.128 4.192 4.320 0.000 0.000 0.209 577 K C 1.406 177.954 176.600 -0.085 0.000 1.048 577 K CA 1.017 57.364 56.287 0.101 0.000 0.930 577 K CB -0.191 32.381 32.500 0.120 0.000 0.714 577 K HN 0.154 nan 8.250 nan 0.000 0.438 578 E N 0.628 120.344 120.200 -0.807 0.000 2.451 578 E HA -0.150 4.200 4.350 0.000 0.000 0.256 578 E C 0.195 176.683 176.600 -0.188 0.000 1.294 578 E CA -0.000 55.981 56.400 -0.697 0.000 1.005 578 E CB 0.462 29.682 29.700 -0.801 0.000 0.990 578 E HN -0.029 nan 8.360 nan 0.000 0.505 579 K N -0.673 119.687 120.400 -0.066 0.000 3.539 579 K HA -0.272 4.048 4.320 0.000 0.000 0.283 579 K C 1.367 177.971 176.600 0.008 0.000 1.072 579 K CA 1.394 57.669 56.287 -0.019 0.000 1.092 579 K CB -1.506 30.967 32.500 -0.045 0.000 1.433 579 K HN 0.616 nan 8.250 nan 0.000 0.429 580 L N 0.778 122.015 121.223 0.024 0.000 2.137 580 L HA -0.160 4.180 4.340 0.000 0.000 0.213 580 L C 1.665 178.546 176.870 0.018 0.000 1.085 580 L CA 1.921 56.765 54.840 0.007 0.000 0.760 580 L CB -0.113 41.920 42.059 -0.044 0.000 0.893 580 L HN 0.263 nan 8.230 nan 0.000 0.434 581 L N -1.767 119.496 121.223 0.067 0.000 2.693 581 L HA 0.233 4.573 4.340 0.000 0.000 0.235 581 L C 2.186 179.102 176.870 0.077 0.000 1.127 581 L CA 0.845 55.736 54.840 0.085 0.000 0.914 581 L CB -0.486 41.652 42.059 0.131 0.000 1.193 581 L HN 0.149 nan 8.230 nan 0.000 0.502 582 S N -0.451 115.284 115.700 0.059 0.000 2.442 582 S HA -0.130 4.340 4.470 0.000 0.000 0.236 582 S C 2.061 176.696 174.600 0.059 0.000 1.007 582 S CA 1.480 59.715 58.200 0.058 0.000 0.965 582 S CB 0.064 63.289 63.200 0.041 0.000 0.773 582 S HN 0.609 nan 8.310 nan 0.000 0.504 583 S N -0.189 115.536 115.700 0.041 0.000 2.517 583 S HA 0.231 4.701 4.470 0.000 0.000 0.214 583 S C 0.443 175.084 174.600 0.068 0.000 0.991 583 S CA -0.317 57.906 58.200 0.038 0.000 0.906 583 S CB -0.162 63.039 63.200 0.002 0.000 0.789 583 S HN 0.141 nan 8.310 nan 0.000 0.513 584 V N 3.781 123.750 119.914 0.093 0.000 2.617 584 V HA 0.100 4.220 4.120 0.000 0.000 0.304 584 V C 0.314 176.540 176.094 0.221 0.000 1.040 584 V CA 0.302 62.715 62.300 0.188 0.000 1.149 584 V CB 0.048 32.010 31.823 0.233 0.000 0.914 584 V HN 0.398 nan 8.190 nan 0.000 0.487 585 K N 5.274 125.799 120.400 0.208 0.000 2.130 585 K HA 0.542 4.862 4.320 0.000 0.000 0.268 585 K C -0.716 175.995 176.600 0.186 0.000 0.983 585 K CA -0.381 55.992 56.287 0.143 0.000 0.893 585 K CB 1.972 34.504 32.500 0.054 0.000 1.066 585 K HN 0.726 nan 8.250 nan 0.000 0.450 586 Y N -2.247 118.063 120.300 0.017 0.000 2.588 586 Y HA 0.538 5.088 4.550 0.000 0.000 0.343 586 Y C 0.366 176.263 175.900 -0.005 0.000 1.065 586 Y CA -0.798 57.303 58.100 0.002 0.000 1.038 586 Y CB 0.706 39.169 38.460 0.005 0.000 1.297 586 Y HN 0.835 nan 8.280 nan 0.000 0.467 587 G N 2.096 110.952 108.800 0.093 0.000 2.586 587 G HA2 -0.326 3.634 3.960 0.000 0.000 0.308 587 G HA3 -0.326 3.634 3.960 0.000 0.000 0.308 587 G C -0.179 174.674 174.900 -0.078 0.000 1.317 587 G CA 0.223 45.336 45.100 0.021 0.000 0.922 587 G HN 1.089 nan 8.290 nan 0.000 0.551 588 K N -0.531 119.837 120.400 -0.054 0.000 2.285 588 K HA 0.321 4.641 4.320 0.000 0.000 0.255 588 K C 1.387 177.919 176.600 -0.113 0.000 1.000 588 K CA 0.041 56.291 56.287 -0.061 0.000 0.887 588 K CB -0.015 32.464 32.500 -0.035 0.000 0.997 588 K HN 0.816 nan 8.250 nan 0.000 0.510 589 L N -0.241 120.925 121.223 -0.095 0.000 7.692 589 L HA -0.326 4.014 4.340 0.000 0.000 0.063 589 L C 0.091 176.867 176.870 -0.157 0.000 1.303 589 L CA 1.819 56.589 54.840 -0.116 0.000 1.475 589 L CB -1.356 40.620 42.059 -0.139 0.000 2.877 589 L HN 1.091 nan 8.230 nan 0.000 1.176 590 K N -0.552 119.725 120.400 -0.205 0.000 3.564 590 K HA 0.153 4.473 4.320 0.000 0.000 0.154 590 K C -0.095 176.374 176.600 -0.218 0.000 1.056 590 K CA -0.564 55.593 56.287 -0.216 0.000 0.786 590 K CB 0.438 32.872 32.500 -0.110 0.000 0.802 590 K HN 0.670 nan 8.250 nan 0.000 0.451 591 R N 0.625 120.919 120.500 -0.343 0.000 2.652 591 R HA 0.355 4.695 4.340 0.000 0.000 0.272 591 R C -0.523 175.752 176.300 -0.041 0.000 1.162 591 R CA -0.477 55.515 56.100 -0.180 0.000 1.199 591 R CB -0.367 29.862 30.300 -0.120 0.000 1.166 591 R HN 0.005 nan 8.270 nan 0.000 0.597 592 N N -0.209 118.552 118.700 0.101 0.000 2.498 592 N HA 0.227 4.967 4.740 0.000 0.000 0.287 592 N C 1.100 176.779 175.510 0.281 0.000 1.097 592 N CA -0.470 52.690 53.050 0.182 0.000 0.973 592 N CB 1.055 39.602 38.487 0.100 0.000 1.153 592 N HN 0.482 nan 8.380 nan 0.000 0.472 593 L N 0.903 122.266 121.223 0.233 0.000 2.079 593 L HA 0.004 4.344 4.340 0.000 0.000 0.210 593 L C 1.205 178.128 176.870 0.089 0.000 1.081 593 L CA 1.090 55.997 54.840 0.111 0.000 0.752 593 L CB -0.832 41.256 42.059 0.049 0.000 0.896 593 L HN 0.853 nan 8.230 nan 0.000 0.433 594 G N -1.374 107.480 108.800 0.090 0.000 2.756 594 G HA2 -0.180 3.780 3.960 0.000 0.000 0.678 594 G HA3 -0.180 3.780 3.960 0.000 0.000 0.678 594 G C -2.121 172.812 174.900 0.055 0.000 1.349 594 G CA -0.314 44.827 45.100 0.067 0.000 0.847 594 G HN 0.024 nan 8.290 nan 0.000 0.548 595 P HA -0.119 nan 4.420 nan 0.000 0.211 595 P C 2.188 179.519 177.300 0.051 0.000 1.179 595 P CA 3.098 66.223 63.100 0.043 0.000 0.910 595 P CB -0.338 31.382 31.700 0.032 0.000 0.785 596 A N 0.119 122.966 122.820 0.044 0.000 1.881 596 A HA -0.221 4.099 4.320 0.000 0.000 0.219 596 A C 2.355 179.970 177.584 0.051 0.000 1.215 596 A CA 2.315 54.378 52.037 0.043 0.000 0.648 596 A CB -1.819 17.200 19.000 0.032 0.000 0.832 596 A HN 0.195 nan 8.150 nan 0.000 0.455 597 L N -0.578 120.672 121.223 0.045 0.000 2.217 597 L HA 0.013 4.353 4.340 0.000 0.000 0.211 597 L C 2.594 179.512 176.870 0.080 0.000 1.107 597 L CA 2.132 56.998 54.840 0.045 0.000 0.783 597 L CB -0.496 41.570 42.059 0.012 0.000 0.919 597 L HN 0.401 nan 8.230 nan 0.000 0.442 598 S N -1.333 114.422 115.700 0.093 0.000 2.496 598 S HA -0.073 4.397 4.470 0.000 0.000 0.224 598 S C 2.151 176.862 174.600 0.185 0.000 0.996 598 S CA 0.451 58.732 58.200 0.135 0.000 0.927 598 S CB -0.065 63.199 63.200 0.106 0.000 0.774 598 S HN 0.477 nan 8.310 nan 0.000 0.524 599 R N 0.334 120.927 120.500 0.154 0.000 2.052 599 R HA -0.032 4.308 4.340 0.000 0.000 0.226 599 R C 2.081 178.506 176.300 0.207 0.000 1.145 599 R CA 1.881 58.109 56.100 0.212 0.000 0.952 599 R CB -1.086 29.300 30.300 0.143 0.000 0.847 599 R HN 0.328 nan 8.270 nan 0.000 0.431 600 T N 2.125 116.749 114.554 0.118 0.000 2.592 600 T HA -0.230 4.120 4.350 0.000 0.000 0.267 600 T C 1.883 176.630 174.700 0.079 0.000 1.060 600 T CA 2.295 64.435 62.100 0.066 0.000 1.167 600 T CB -0.359 68.535 68.868 0.044 0.000 0.863 600 T HN 0.269 nan 8.240 nan 0.000 0.431 601 I N 0.023 120.687 120.570 0.157 0.000 2.264 601 I HA -0.203 3.967 4.170 0.000 0.000 0.248 601 I C 2.324 178.614 176.117 0.288 0.000 1.111 601 I CA 1.659 63.117 61.300 0.264 0.000 1.382 601 I CB -0.544 37.652 38.000 0.327 0.000 1.060 601 I HN 0.288 nan 8.210 nan 0.000 0.418 602 Y N 2.182 122.542 120.300 0.101 0.000 2.145 602 Y HA -0.265 4.285 4.550 0.000 0.000 0.286 602 Y C 2.549 178.345 175.900 -0.173 0.000 1.145 602 Y CA 1.479 59.492 58.100 -0.145 0.000 1.148 602 Y CB -0.624 37.798 38.460 -0.064 0.000 0.981 602 Y HN 0.206 nan 8.280 nan 0.000 0.507 603 Q N -0.176 119.376 119.800 -0.412 0.000 2.124 603 Q HA -0.176 4.165 4.340 0.000 0.000 0.202 603 Q C 2.220 178.004 176.000 -0.359 0.000 0.977 603 Q CA 1.789 57.300 55.803 -0.487 0.000 0.850 603 Q CB -0.448 28.158 28.738 -0.219 0.000 0.901 603 Q HN 0.553 nan 8.270 nan 0.000 0.429 604 L N -0.644 120.425 121.223 -0.257 0.000 2.093 604 L HA -0.132 4.208 4.340 0.000 0.000 0.208 604 L C 1.369 177.951 176.870 -0.480 0.000 1.085 604 L CA 1.706 56.335 54.840 -0.352 0.000 0.755 604 L CB -0.183 41.644 42.059 -0.387 0.000 0.904 604 L HN 0.109 nan 8.230 nan 0.000 0.435 605 Y N -2.375 117.816 120.300 -0.182 0.000 2.457 605 Y HA 0.142 4.692 4.550 0.000 0.000 0.263 605 Y C 1.571 177.319 175.900 -0.254 0.000 1.164 605 Y CA -0.056 57.950 58.100 -0.157 0.000 1.274 605 Y CB 0.062 38.504 38.460 -0.030 0.000 1.097 605 Y HN 0.149 nan 8.280 nan 0.000 0.523 606 C N -0.787 118.334 119.300 -0.299 0.000 2.969 606 C HA 0.200 4.660 4.460 0.000 0.000 0.260 606 C C 1.898 176.720 174.990 -0.281 0.000 1.618 606 C CA -0.158 58.682 59.018 -0.298 0.000 1.774 606 C CB -1.191 26.297 27.740 -0.419 0.000 3.063 606 C HN 0.398 nan 8.230 nan 0.000 0.506 607 T N 0.861 115.269 114.554 -0.244 0.000 2.851 607 T HA -0.048 4.302 4.350 0.000 0.000 0.262 607 T C 1.694 176.321 174.700 -0.121 0.000 1.043 607 T CA 1.127 63.110 62.100 -0.195 0.000 1.140 607 T CB 0.057 68.815 68.868 -0.183 0.000 0.872 607 T HN 0.552 nan 8.240 nan 0.000 0.446 608 R N -0.966 119.477 120.500 -0.095 0.000 1.354 608 R HA -0.125 4.215 4.340 0.000 0.000 0.055 608 R C 1.165 177.432 176.300 -0.055 0.000 0.949 608 R CA 1.676 57.740 56.100 -0.060 0.000 1.971 608 R CB -2.298 27.973 30.300 -0.049 0.000 0.284 608 R HN 0.530 nan 8.270 nan 0.000 0.723 609 G N 3.028 111.793 108.800 -0.060 0.000 2.508 609 G HA2 0.531 4.491 3.960 0.000 0.000 0.278 609 G HA3 0.531 4.491 3.960 0.000 0.000 0.278 609 G C -2.048 172.817 174.900 -0.058 0.000 1.389 609 G CA -0.192 44.878 45.100 -0.051 0.000 1.050 609 G HN 0.272 nan 8.290 nan 0.000 0.522 610 P HA 0.324 nan 4.420 nan 0.000 0.277 610 P C -0.354 176.908 177.300 -0.064 0.000 1.240 610 P CA -0.356 62.712 63.100 -0.053 0.000 0.798 610 P CB 1.393 33.069 31.700 -0.040 0.000 0.979 611 L N 0.661 121.842 121.223 -0.070 0.000 2.454 611 L HA 0.395 4.735 4.340 0.000 0.000 0.256 611 L C 1.096 177.930 176.870 -0.061 0.000 1.136 611 L CA -0.384 54.409 54.840 -0.078 0.000 0.804 611 L CB 0.779 42.782 42.059 -0.094 0.000 1.181 611 L HN 0.445 nan 8.230 nan 0.000 0.469 612 S N 0.000 115.664 115.700 -0.060 0.000 2.498 612 S HA 0.000 4.470 4.470 0.000 0.000 0.327 612 S CA 0.000 58.172 58.200 -0.046 0.000 1.107 612 S CB 0.000 63.175 63.200 -0.041 0.000 0.593 612 S HN 0.000 nan 8.310 nan 0.000 0.517