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 1bho_1_2 DATA FIRST_RESID 433 DATA SEQUENCE SDIAFLIDGS GSIIPHDFRR MKEFVSTVME QLKKSKTLFS LMQYSEEFRI DATA SEQUENCE HFTFKEFQNN PNPRSLVKPI TQLLGRTHTA TGIRKVVREL FNITNGARKN DATA SEQUENCE AFKILVVITD GEKFGDPLGY EDVIPEADRE GVIRYVIGVG DAFRSEKSRQ DATA SEQUENCE ELNTIASKPP RDHVFQVNNF EALKTIQNQL REKIFAIEG 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 433 S HA 0.000 nan 4.470 nan 0.000 0.327 433 S C 0.000 174.527 174.600 -0.121 0.000 1.055 433 S CA 0.000 58.195 58.200 -0.009 0.000 1.107 433 S CB 0.000 63.190 63.200 -0.017 0.000 0.593 434 D N 2.619 122.947 120.400 -0.119 0.000 2.479 434 D HA 0.362 5.000 4.640 -0.003 0.000 0.218 434 D C -0.431 175.968 176.300 0.166 0.000 1.131 434 D CA -0.010 53.795 54.000 -0.325 0.000 0.916 434 D CB 0.426 40.834 40.800 -0.653 0.000 1.022 434 D HN 0.403 nan 8.370 nan 0.000 0.515 435 I N 1.885 122.550 120.570 0.158 0.000 2.307 435 I HA 0.406 4.574 4.170 -0.003 0.000 0.289 435 I C 0.274 176.551 176.117 0.267 0.000 1.021 435 I CA -0.582 60.794 61.300 0.126 0.000 1.224 435 I CB 1.234 39.140 38.000 -0.157 0.000 1.376 435 I HN 0.168 nan 8.210 nan 0.000 0.470 436 A N 6.802 129.748 122.820 0.211 0.000 2.355 436 A HA 0.822 5.141 4.320 -0.003 0.000 0.324 436 A C -1.131 176.385 177.584 -0.113 0.000 1.117 436 A CA -0.373 51.662 52.037 -0.004 0.000 0.785 436 A CB 0.844 19.700 19.000 -0.241 0.000 1.254 436 A HN 0.520 nan 8.150 nan 0.000 0.453 437 F N 0.979 120.933 119.950 0.006 0.000 2.436 437 F HA 0.553 5.079 4.527 -0.003 0.000 0.340 437 F C -0.142 175.694 175.800 0.060 0.000 1.113 437 F CA -0.505 57.529 58.000 0.055 0.000 1.022 437 F CB 2.032 41.053 39.000 0.034 0.000 1.128 437 F HN 0.385 nan 8.300 nan 0.000 0.466 438 L N 6.730 128.139 121.223 0.310 0.000 2.345 438 L HA 0.601 4.939 4.340 -0.003 0.000 0.274 438 L C -0.719 176.403 176.870 0.420 0.000 0.999 438 L CA -0.494 54.538 54.840 0.320 0.000 0.849 438 L CB 0.584 42.791 42.059 0.246 0.000 1.220 438 L HN 0.501 nan 8.230 nan 0.000 0.422 439 I N 0.256 121.067 120.570 0.401 0.000 2.474 439 I HA 0.515 4.684 4.170 -0.003 0.000 0.294 439 I C -0.616 175.596 176.117 0.159 0.000 1.005 439 I CA -0.776 60.707 61.300 0.305 0.000 1.113 439 I CB 1.837 39.950 38.000 0.187 0.000 1.289 439 I HN 0.414 nan 8.210 nan 0.000 0.436 440 D N 4.865 125.275 120.400 0.016 0.000 2.346 440 D HA 0.186 4.824 4.640 -0.003 0.000 0.260 440 D C 0.836 177.085 176.300 -0.085 0.000 1.252 440 D CA 0.118 53.910 54.000 -0.347 0.000 0.895 440 D CB 1.460 42.214 40.800 -0.078 0.000 1.097 440 D HN 0.870 nan 8.370 nan 0.000 0.489 441 G N 2.483 111.185 108.800 -0.164 0.000 3.523 441 G HA2 0.056 4.015 3.960 -0.003 0.000 0.270 441 G HA3 0.056 4.015 3.960 -0.003 0.000 0.270 441 G C 0.474 175.264 174.900 -0.184 0.000 1.134 441 G CA -0.165 44.926 45.100 -0.015 0.000 0.825 441 G HN 0.496 nan 8.290 nan 0.000 0.534 442 S N -0.314 115.283 115.700 -0.171 0.000 2.549 442 S HA 0.338 4.806 4.470 -0.003 0.000 0.286 442 S C 1.263 175.775 174.600 -0.146 0.000 1.314 442 S CA 0.161 58.278 58.200 -0.139 0.000 1.062 442 S CB 1.690 64.846 63.200 -0.072 0.000 0.865 442 S HN 0.299 nan 8.310 nan 0.000 0.498 443 G N 1.371 110.082 108.800 -0.148 0.000 3.352 443 G HA2 0.235 4.193 3.960 -0.003 0.000 0.236 443 G HA3 0.235 4.193 3.960 -0.003 0.000 0.236 443 G C 0.824 175.661 174.900 -0.106 0.000 1.324 443 G CA 0.022 45.031 45.100 -0.151 0.000 1.404 443 G HN 0.986 nan 8.290 nan 0.000 0.542 444 S N -0.910 114.737 115.700 -0.088 0.000 2.559 444 S HA 0.294 4.762 4.470 -0.003 0.000 0.226 444 S C 0.593 175.169 174.600 -0.040 0.000 1.030 444 S CA -0.339 57.829 58.200 -0.053 0.000 0.956 444 S CB 0.311 63.489 63.200 -0.038 0.000 0.900 444 S HN 0.187 nan 8.310 nan 0.000 0.510 445 I N 4.777 125.295 120.570 -0.088 0.000 2.307 445 I HA 0.339 4.507 4.170 -0.003 0.000 0.287 445 I C 0.100 176.086 176.117 -0.219 0.000 1.054 445 I CA -1.001 60.197 61.300 -0.170 0.000 1.218 445 I CB 0.887 38.774 38.000 -0.188 0.000 1.398 445 I HN 0.340 nan 8.210 nan 0.000 0.475 446 I N 5.770 126.209 120.570 -0.219 0.000 2.752 446 I HA 0.111 4.279 4.170 -0.003 0.000 0.289 446 I C -1.258 174.694 176.117 -0.276 0.000 1.197 446 I CA -1.293 59.882 61.300 -0.209 0.000 1.432 446 I CB -0.054 37.868 38.000 -0.130 0.000 1.359 446 I HN 0.342 nan 8.210 nan 0.000 0.571 447 P HA -0.317 nan 4.420 nan 0.000 0.225 447 P C 1.183 178.509 177.300 0.043 0.000 1.154 447 P CA 2.379 65.468 63.100 -0.019 0.000 0.885 447 P CB -0.554 31.166 31.700 0.032 0.000 0.785 448 H N -1.507 117.564 119.070 0.003 0.000 2.431 448 H HA 0.084 4.638 4.556 -0.003 0.000 0.295 448 H C 1.233 176.549 175.328 -0.020 0.000 1.038 448 H CA 0.890 56.942 56.048 0.006 0.000 1.360 448 H CB -1.072 28.696 29.762 0.009 0.000 1.433 448 H HN 0.066 nan 8.280 nan 0.000 0.536 449 D N 0.854 120.833 120.400 -0.703 0.000 2.178 449 D HA -0.105 4.533 4.640 -0.003 0.000 0.201 449 D C 1.806 177.755 176.300 -0.585 0.000 0.980 449 D CA 0.882 54.581 54.000 -0.502 0.000 0.842 449 D CB -0.530 39.964 40.800 -0.509 0.000 0.948 449 D HN 0.313 nan 8.370 nan 0.000 0.472 450 F N 0.776 120.374 119.950 -0.587 0.000 2.325 450 F HA 0.007 4.532 4.527 -0.003 0.000 0.299 450 F C 2.165 177.821 175.800 -0.239 0.000 1.090 450 F CA 0.600 58.339 58.000 -0.435 0.000 1.392 450 F CB 0.169 38.976 39.000 -0.321 0.000 1.053 450 F HN -0.256 nan 8.300 nan 0.000 0.521 451 R N 0.849 121.316 120.500 -0.055 0.000 2.066 451 R HA -0.072 4.266 4.340 -0.003 0.000 0.232 451 R C 2.280 178.517 176.300 -0.104 0.000 1.131 451 R CA 1.708 57.781 56.100 -0.046 0.000 0.955 451 R CB -0.497 29.832 30.300 0.048 0.000 0.851 451 R HN 0.213 nan 8.270 nan 0.000 0.432 452 R N -0.148 120.312 120.500 -0.066 0.000 2.082 452 R HA -0.140 4.199 4.340 -0.003 0.000 0.234 452 R C 2.434 178.720 176.300 -0.023 0.000 1.136 452 R CA 2.077 58.177 56.100 -0.000 0.000 0.935 452 R CB -0.654 29.695 30.300 0.082 0.000 0.842 452 R HN 0.306 nan 8.270 nan 0.000 0.430 453 M N 1.380 120.924 119.600 -0.093 0.000 2.147 453 M HA -0.361 4.117 4.480 -0.003 0.000 0.253 453 M C 2.266 178.485 176.300 -0.135 0.000 1.075 453 M CA 2.071 57.313 55.300 -0.096 0.000 1.085 453 M CB -0.205 32.232 32.600 -0.273 0.000 1.305 453 M HN 0.032 nan 8.290 nan 0.000 0.409 454 K N -0.471 119.739 120.400 -0.316 0.000 2.152 454 K HA -0.259 4.059 4.320 -0.003 0.000 0.206 454 K C 1.802 178.300 176.600 -0.170 0.000 1.048 454 K CA 2.014 58.117 56.287 -0.306 0.000 0.933 454 K CB -0.117 32.139 32.500 -0.406 0.000 0.721 454 K HN 0.442 nan 8.250 nan 0.000 0.447 455 E N -0.036 120.106 120.200 -0.096 0.000 2.112 455 E HA -0.132 4.216 4.350 -0.003 0.000 0.190 455 E C 1.563 178.139 176.600 -0.039 0.000 0.979 455 E CA 0.870 57.234 56.400 -0.060 0.000 0.814 455 E CB -0.333 29.353 29.700 -0.023 0.000 0.762 455 E HN 0.334 nan 8.360 nan 0.000 0.460 456 F N 0.503 120.373 119.950 -0.132 0.000 2.025 456 F HA -0.274 4.252 4.527 -0.003 0.000 0.297 456 F C 2.070 177.753 175.800 -0.195 0.000 1.132 456 F CA 2.010 59.935 58.000 -0.124 0.000 1.191 456 F CB -0.780 38.170 39.000 -0.082 0.000 0.963 456 F HN -0.063 nan 8.300 nan 0.000 0.481 457 V N 0.018 119.855 119.914 -0.129 0.000 2.250 457 V HA -0.409 3.709 4.120 -0.003 0.000 0.250 457 V C 2.520 178.314 176.094 -0.500 0.000 1.060 457 V CA 2.257 64.278 62.300 -0.465 0.000 1.030 457 V CB -1.345 30.205 31.823 -0.456 0.000 0.643 457 V HN 0.458 nan 8.190 nan 0.000 0.445 458 S N -0.450 115.057 115.700 -0.322 0.000 2.359 458 S HA -0.258 4.210 4.470 -0.003 0.000 0.223 458 S C 2.074 176.509 174.600 -0.275 0.000 1.039 458 S CA 2.159 60.201 58.200 -0.263 0.000 1.042 458 S CB -0.603 62.493 63.200 -0.173 0.000 0.915 458 S HN 0.727 nan 8.310 nan 0.000 0.439 459 T N 1.924 116.318 114.554 -0.267 0.000 2.665 459 T HA -0.100 4.248 4.350 -0.003 0.000 0.268 459 T C 1.882 176.402 174.700 -0.300 0.000 1.035 459 T CA 1.437 63.384 62.100 -0.255 0.000 1.151 459 T CB -0.488 68.235 68.868 -0.243 0.000 0.862 459 T HN 0.179 nan 8.240 nan 0.000 0.438 460 V N 1.228 120.882 119.914 -0.434 0.000 2.427 460 V HA -0.127 3.991 4.120 -0.003 0.000 0.248 460 V C 2.425 178.389 176.094 -0.217 0.000 1.051 460 V CA 1.487 63.577 62.300 -0.350 0.000 1.048 460 V CB -0.559 31.027 31.823 -0.395 0.000 0.666 460 V HN 0.509 nan 8.190 nan 0.000 0.456 461 M N -0.664 118.716 119.600 -0.366 0.000 2.159 461 M HA -0.208 4.271 4.480 -0.003 0.000 0.263 461 M C 2.114 178.242 176.300 -0.286 0.000 1.063 461 M CA 1.878 56.806 55.300 -0.620 0.000 1.110 461 M CB -0.424 31.630 32.600 -0.910 0.000 1.374 461 M HN 0.389 nan 8.290 nan 0.000 0.411 462 E N -0.183 119.923 120.200 -0.157 0.000 2.158 462 E HA -0.157 4.191 4.350 -0.003 0.000 0.191 462 E C 2.032 178.653 176.600 0.035 0.000 0.982 462 E CA 0.777 57.160 56.400 -0.029 0.000 0.823 462 E CB -0.054 29.616 29.700 -0.050 0.000 0.766 462 E HN 0.599 nan 8.360 nan 0.000 0.468 463 Q N 0.121 119.910 119.800 -0.017 0.000 2.172 463 Q HA -0.017 4.322 4.340 -0.003 0.000 0.200 463 Q C 1.697 177.760 176.000 0.105 0.000 0.964 463 Q CA 0.765 56.571 55.803 0.004 0.000 0.855 463 Q CB 0.240 28.914 28.738 -0.107 0.000 0.918 463 Q HN 0.299 nan 8.270 nan 0.000 0.444 464 L N 0.139 121.454 121.223 0.153 0.000 2.728 464 L HA 0.198 4.537 4.340 -0.003 0.000 0.238 464 L C 0.550 177.757 176.870 0.561 0.000 1.143 464 L CA -0.183 54.855 54.840 0.330 0.000 0.937 464 L CB 0.270 42.480 42.059 0.252 0.000 1.225 464 L HN -0.080 nan 8.230 nan 0.000 0.507 465 K N 2.401 123.073 120.400 0.453 0.000 2.237 465 K HA 0.106 4.424 4.320 -0.003 0.000 0.283 465 K C 0.244 177.034 176.600 0.316 0.000 1.080 465 K CA 0.044 56.612 56.287 0.469 0.000 0.965 465 K CB 0.392 33.143 32.500 0.419 0.000 1.098 465 K HN 0.185 nan 8.250 nan 0.000 0.434 466 K N 0.428 120.984 120.400 0.260 0.000 2.976 466 K HA 0.052 4.371 4.320 -0.003 0.000 0.335 466 K C 1.523 178.205 176.600 0.136 0.000 0.990 466 K CA 0.212 56.572 56.287 0.122 0.000 1.231 466 K CB 0.118 32.641 32.500 0.038 0.000 1.331 466 K HN 0.552 nan 8.250 nan 0.000 0.556 467 S N -0.076 115.677 115.700 0.089 0.000 2.506 467 S HA 0.066 4.534 4.470 -0.003 0.000 0.230 467 S C 1.399 176.064 174.600 0.108 0.000 1.066 467 S CA 0.104 58.363 58.200 0.097 0.000 0.940 467 S CB 0.047 63.282 63.200 0.059 0.000 0.818 467 S HN 0.315 nan 8.310 nan 0.000 0.518 468 K N 1.682 122.128 120.400 0.076 0.000 2.387 468 K HA 0.249 4.567 4.320 -0.003 0.000 0.198 468 K C -0.374 176.260 176.600 0.057 0.000 1.022 468 K CA -0.006 56.323 56.287 0.069 0.000 1.128 468 K CB 0.334 32.861 32.500 0.045 0.000 0.853 468 K HN 0.274 nan 8.250 nan 0.000 0.523 469 T N 1.786 116.376 114.554 0.059 0.000 2.884 469 T HA 0.275 4.624 4.350 -0.003 0.000 0.298 469 T C 0.067 174.745 174.700 -0.036 0.000 0.998 469 T CA 0.029 62.094 62.100 -0.058 0.000 1.124 469 T CB 0.749 69.554 68.868 -0.104 0.000 0.931 469 T HN 0.036 nan 8.240 nan 0.000 0.531 470 L N 2.587 123.716 121.223 -0.157 0.000 2.303 470 L HA 0.759 5.097 4.340 -0.003 0.000 0.266 470 L C -0.996 175.776 176.870 -0.163 0.000 1.011 470 L CA -0.996 53.892 54.840 0.081 0.000 0.818 470 L CB 1.533 43.757 42.059 0.275 0.000 1.326 470 L HN 0.568 nan 8.230 nan 0.000 0.435 471 F N -0.451 119.515 119.950 0.027 0.000 2.626 471 F HA 0.635 5.161 4.527 -0.003 0.000 0.311 471 F C -0.094 175.410 175.800 -0.494 0.000 1.088 471 F CA -0.656 57.200 58.000 -0.238 0.000 0.949 471 F CB 2.282 40.992 39.000 -0.483 0.000 1.322 471 F HN 0.291 nan 8.300 nan 0.000 0.461 472 S N 1.961 117.307 115.700 -0.590 0.000 2.535 472 S HA 0.787 5.256 4.470 -0.003 0.000 0.272 472 S C -2.344 171.795 174.600 -0.768 0.000 1.149 472 S CA -0.432 57.154 58.200 -1.023 0.000 0.888 472 S CB 1.441 63.750 63.200 -1.486 0.000 1.110 472 S HN 0.695 nan 8.310 nan 0.000 0.463 473 L N 5.212 125.871 121.223 -0.941 0.000 2.409 473 L HA 0.906 5.244 4.340 -0.003 0.000 0.262 473 L C -1.062 175.705 176.870 -0.172 0.000 0.992 473 L CA -0.471 54.123 54.840 -0.411 0.000 0.817 473 L CB 1.944 43.789 42.059 -0.358 0.000 1.350 473 L HN 0.944 nan 8.230 nan 0.000 0.411 474 M N 2.137 121.753 119.600 0.026 0.000 2.531 474 M HA 0.580 5.058 4.480 -0.003 0.000 0.286 474 M C -1.571 174.884 176.300 0.257 0.000 1.232 474 M CA -0.646 54.716 55.300 0.102 0.000 0.877 474 M CB 2.075 34.720 32.600 0.075 0.000 1.726 474 M HN 0.632 nan 8.290 nan 0.000 0.463 475 Q N 2.751 122.710 119.800 0.266 0.000 2.333 475 Q HA 0.511 4.849 4.340 -0.003 0.000 0.268 475 Q C -2.182 173.989 176.000 0.286 0.000 1.007 475 Q CA -0.708 55.279 55.803 0.307 0.000 0.810 475 Q CB 1.761 30.754 28.738 0.425 0.000 1.264 475 Q HN 0.802 nan 8.270 nan 0.000 0.452 476 Y N 1.926 122.344 120.300 0.197 0.000 2.509 476 Y HA 0.766 5.315 4.550 -0.002 0.000 0.341 476 Y C -0.202 175.702 175.900 0.005 0.000 1.038 476 Y CA -0.036 58.163 58.100 0.164 0.000 1.089 476 Y CB 1.762 40.448 38.460 0.377 0.000 1.241 476 Y HN 0.684 nan 8.280 nan 0.000 0.468 477 S N 1.450 117.071 115.700 -0.132 0.000 5.850 477 S HA 0.091 4.559 4.470 -0.003 0.000 0.129 477 S C 0.478 174.818 174.600 -0.432 0.000 1.325 477 S CA 0.138 58.202 58.200 -0.227 0.000 1.100 477 S CB -0.055 62.997 63.200 -0.247 0.000 1.972 477 S HN 0.828 nan 8.310 nan 0.000 0.645 478 E N 1.123 120.967 120.200 -0.595 0.000 2.453 478 E HA 0.388 4.736 4.350 -0.003 0.000 0.211 478 E C -0.023 176.088 176.600 -0.816 0.000 0.897 478 E CA -0.171 55.688 56.400 -0.901 0.000 1.063 478 E CB 0.391 29.754 29.700 -0.562 0.000 1.080 478 E HN 0.655 nan 8.360 nan 0.000 0.512 479 E N 0.238 120.037 120.200 -0.668 0.000 2.235 479 E HA 0.510 4.858 4.350 -0.003 0.000 0.265 479 E C -1.403 174.802 176.600 -0.658 0.000 0.940 479 E CA -0.906 55.203 56.400 -0.486 0.000 0.819 479 E CB 1.635 31.203 29.700 -0.220 0.000 1.206 479 E HN -0.013 nan 8.360 nan 0.000 0.409 480 F N 0.830 120.790 119.950 0.017 0.000 2.499 480 F HA 0.385 4.911 4.527 -0.003 0.000 0.333 480 F C 0.142 175.933 175.800 -0.015 0.000 1.138 480 F CA -0.906 57.119 58.000 0.041 0.000 0.945 480 F CB 1.321 40.356 39.000 0.057 0.000 1.181 480 F HN 0.010 nan 8.300 nan 0.000 0.435 481 R N 4.195 124.753 120.500 0.096 0.000 2.246 481 R HA 0.481 4.820 4.340 -0.003 0.000 0.332 481 R C -0.706 175.446 176.300 -0.246 0.000 0.974 481 R CA -0.474 55.543 56.100 -0.138 0.000 0.837 481 R CB 1.424 31.550 30.300 -0.289 0.000 1.145 481 R HN 0.696 nan 8.270 nan 0.000 0.467 482 I N 4.719 125.175 120.570 -0.190 0.000 2.308 482 I HA 0.074 4.242 4.170 -0.003 0.000 0.293 482 I C 1.417 177.428 176.117 -0.175 0.000 1.078 482 I CA -0.272 60.942 61.300 -0.144 0.000 1.292 482 I CB 0.707 38.670 38.000 -0.061 0.000 1.423 482 I HN 0.486 nan 8.210 nan 0.000 0.493 483 H N 6.629 125.727 119.070 0.047 0.000 2.512 483 H HA 0.129 4.684 4.556 -0.003 0.000 0.279 483 H C -0.263 175.253 175.328 0.313 0.000 0.999 483 H CA 0.789 56.931 56.048 0.158 0.000 1.283 483 H CB 0.371 30.245 29.762 0.187 0.000 1.421 483 H HN 0.616 nan 8.280 nan 0.000 0.554 484 F N -1.199 118.802 119.950 0.086 0.000 2.780 484 F HA 0.316 4.841 4.527 -0.002 0.000 0.320 484 F C -1.125 174.643 175.800 -0.053 0.000 1.118 484 F CA -1.248 56.779 58.000 0.045 0.000 0.964 484 F CB 0.484 39.541 39.000 0.095 0.000 1.249 484 F HN -0.145 nan 8.300 nan 0.000 0.455 485 T N -0.344 114.273 114.554 0.105 0.000 2.945 485 T HA 0.520 4.868 4.350 -0.003 0.000 0.286 485 T C 0.614 175.384 174.700 0.116 0.000 1.025 485 T CA -0.501 61.550 62.100 -0.082 0.000 1.039 485 T CB 1.207 70.081 68.868 0.010 0.000 1.068 485 T HN 0.554 nan 8.240 nan 0.000 0.497 486 F N 0.670 120.723 119.950 0.171 0.000 2.085 486 F HA -0.118 4.408 4.527 -0.003 0.000 0.299 486 F C 2.687 178.647 175.800 0.266 0.000 1.096 486 F CA 1.978 60.109 58.000 0.218 0.000 1.227 486 F CB -0.588 38.476 39.000 0.108 0.000 0.983 486 F HN 0.647 nan 8.300 nan 0.000 0.482 487 K N 0.345 120.967 120.400 0.370 0.000 2.113 487 K HA -0.238 4.080 4.320 -0.003 0.000 0.208 487 K C 1.857 178.591 176.600 0.223 0.000 1.047 487 K CA 1.991 58.430 56.287 0.253 0.000 0.928 487 K CB -0.136 32.477 32.500 0.188 0.000 0.716 487 K HN 0.414 nan 8.250 nan 0.000 0.446 488 E N -0.339 120.011 120.200 0.250 0.000 2.021 488 E HA -0.153 4.196 4.350 -0.003 0.000 0.189 488 E C 1.810 178.530 176.600 0.200 0.000 0.980 488 E CA 0.974 57.495 56.400 0.202 0.000 0.803 488 E CB -0.306 29.530 29.700 0.227 0.000 0.766 488 E HN 0.266 nan 8.360 nan 0.000 0.449 489 F N 2.982 123.052 119.950 0.199 0.000 2.176 489 F HA -0.313 4.213 4.527 -0.003 0.000 0.301 489 F C 2.386 178.272 175.800 0.143 0.000 1.071 489 F CA 2.224 60.328 58.000 0.174 0.000 1.289 489 F CB -0.097 39.146 39.000 0.404 0.000 1.028 489 F HN 0.032 nan 8.300 nan 0.000 0.494 490 Q N 0.158 120.085 119.800 0.212 0.000 2.435 490 Q HA -0.121 4.217 4.340 -0.003 0.000 0.207 490 Q C 0.173 176.164 176.000 -0.015 0.000 0.956 490 Q CA 1.185 57.046 55.803 0.097 0.000 0.917 490 Q CB -0.728 28.128 28.738 0.197 0.000 0.997 490 Q HN 0.626 nan 8.270 nan 0.000 0.497 491 N N 0.358 119.041 118.700 -0.030 0.000 2.467 491 N HA 0.152 4.890 4.740 -0.003 0.000 0.278 491 N C -0.953 174.495 175.510 -0.103 0.000 1.306 491 N CA -0.442 52.581 53.050 -0.045 0.000 0.905 491 N CB 0.700 39.187 38.487 -0.001 0.000 1.236 491 N HN 0.199 nan 8.380 nan 0.000 0.509 492 N N -0.589 117.989 118.700 -0.203 0.000 4.003 492 N HA -0.009 4.729 4.740 -0.003 0.000 0.106 492 N C -3.095 172.092 175.510 -0.539 0.000 0.950 492 N CA -0.434 52.453 53.050 -0.272 0.000 2.625 492 N CB -0.123 38.246 38.487 -0.198 0.000 1.453 492 N HN -0.010 nan 8.380 nan 0.000 0.786 493 P HA 0.217 nan 4.420 nan 0.000 0.228 493 P C -0.848 176.007 177.300 -0.742 0.000 1.748 493 P CA 0.151 62.372 63.100 -1.465 0.000 0.909 493 P CB -0.414 30.745 31.700 -0.901 0.000 1.882 494 N N 1.336 119.762 118.700 -0.456 0.000 2.564 494 N HA 0.211 4.950 4.740 -0.003 0.000 0.248 494 N C -1.895 173.568 175.510 -0.077 0.000 0.986 494 N CA -2.475 50.476 53.050 -0.165 0.000 0.921 494 N CB 1.467 39.853 38.487 -0.168 0.000 1.136 494 N HN -0.136 nan 8.380 nan 0.000 0.509 495 P HA -0.130 nan 4.420 nan 0.000 0.216 495 P C 1.198 178.451 177.300 -0.078 0.000 1.154 495 P CA 1.192 64.282 63.100 -0.017 0.000 0.865 495 P CB 0.451 32.102 31.700 -0.082 0.000 0.789 496 R N -0.837 119.615 120.500 -0.080 0.000 2.115 496 R HA -0.024 4.315 4.340 -0.003 0.000 0.230 496 R C 2.433 178.682 176.300 -0.085 0.000 1.111 496 R CA 1.206 57.256 56.100 -0.082 0.000 0.976 496 R CB -1.656 28.603 30.300 -0.068 0.000 0.870 496 R HN 0.241 nan 8.270 nan 0.000 0.445 497 S N 0.754 116.394 115.700 -0.100 0.000 2.345 497 S HA -0.003 4.465 4.470 -0.003 0.000 0.220 497 S C 2.005 176.530 174.600 -0.124 0.000 1.031 497 S CA 0.832 58.966 58.200 -0.109 0.000 0.996 497 S CB -0.030 63.096 63.200 -0.124 0.000 0.882 497 S HN 0.201 nan 8.310 nan 0.000 0.445 498 L N 0.890 122.002 121.223 -0.185 0.000 2.131 498 L HA 0.059 4.398 4.340 -0.003 0.000 0.206 498 L C 2.406 179.235 176.870 -0.068 0.000 1.087 498 L CA 0.506 55.210 54.840 -0.227 0.000 0.767 498 L CB -0.465 41.183 42.059 -0.685 0.000 0.917 498 L HN 0.209 nan 8.230 nan 0.000 0.441 499 V N 0.949 120.831 119.914 -0.055 0.000 2.379 499 V HA -0.258 3.861 4.120 -0.003 0.000 0.245 499 V C 2.552 178.598 176.094 -0.080 0.000 1.044 499 V CA 1.956 64.231 62.300 -0.042 0.000 1.036 499 V CB -0.741 31.031 31.823 -0.085 0.000 0.664 499 V HN 0.558 nan 8.190 nan 0.000 0.453 500 K N 1.877 122.232 120.400 -0.074 0.000 2.015 500 K HA -0.211 4.108 4.320 -0.003 0.000 0.220 500 K C -0.447 176.123 176.600 -0.050 0.000 1.055 500 K CA 2.193 58.443 56.287 -0.063 0.000 0.951 500 K CB -2.294 30.174 32.500 -0.053 0.000 0.725 500 K HN 0.475 nan 8.250 nan 0.000 0.449 501 P HA 0.076 nan 4.420 nan 0.000 0.247 501 P C 0.146 177.431 177.300 -0.024 0.000 1.225 501 P CA 0.340 63.428 63.100 -0.020 0.000 0.768 501 P CB -0.234 31.463 31.700 -0.005 0.000 1.020 502 I N 0.785 121.302 120.570 -0.088 0.000 2.892 502 I HA 0.027 4.195 4.170 -0.003 0.000 0.287 502 I C 0.891 177.018 176.117 0.017 0.000 1.205 502 I CA 0.568 61.763 61.300 -0.175 0.000 1.409 502 I CB 0.363 38.147 38.000 -0.361 0.000 1.367 502 I HN 0.005 nan 8.210 nan 0.000 0.597 503 T N 2.594 117.194 114.554 0.077 0.000 2.824 503 T HA 0.315 4.663 4.350 -0.003 0.000 0.282 503 T C -0.547 174.181 174.700 0.047 0.000 0.993 503 T CA -0.910 61.237 62.100 0.078 0.000 0.967 503 T CB 1.743 70.640 68.868 0.049 0.000 0.960 503 T HN 0.634 nan 8.240 nan 0.000 0.441 504 Q N 1.874 121.564 119.800 -0.185 0.000 2.432 504 Q HA 0.253 4.591 4.340 -0.003 0.000 0.264 504 Q C 0.095 175.937 176.000 -0.263 0.000 1.035 504 Q CA -0.284 55.193 55.803 -0.545 0.000 0.908 504 Q CB 0.545 28.562 28.738 -1.203 0.000 1.280 504 Q HN 0.825 nan 8.270 nan 0.000 0.455 505 L N 3.478 124.556 121.223 -0.241 0.000 2.515 505 L HA 0.053 4.392 4.340 -0.003 0.000 0.223 505 L C 1.295 178.057 176.870 -0.180 0.000 1.079 505 L CA 0.184 54.927 54.840 -0.162 0.000 0.857 505 L CB 0.049 42.037 42.059 -0.119 0.000 1.050 505 L HN 0.912 nan 8.230 nan 0.000 0.476 506 L N -1.354 119.738 121.223 -0.218 0.000 4.749 506 L HA -0.322 4.016 4.340 -0.003 0.000 0.383 506 L C 1.613 178.401 176.870 -0.138 0.000 0.807 506 L CA 0.955 55.688 54.840 -0.179 0.000 2.464 506 L CB -2.264 39.704 42.059 -0.152 0.000 0.940 506 L HN 0.456 nan 8.230 nan 0.000 0.659 507 G N 0.234 108.953 108.800 -0.135 0.000 2.121 507 G HA2 0.019 3.977 3.960 -0.003 0.000 0.662 507 G HA3 0.019 3.977 3.960 -0.003 0.000 0.662 507 G C 0.483 175.339 174.900 -0.073 0.000 1.317 507 G CA 0.827 45.859 45.100 -0.114 0.000 1.197 507 G HN 0.403 nan 8.290 nan 0.000 0.642 508 R N -2.390 118.086 120.500 -0.040 0.000 2.917 508 R HA 0.516 4.854 4.340 -0.003 0.000 0.220 508 R C -0.594 175.788 176.300 0.136 0.000 1.485 508 R CA -0.530 55.627 56.100 0.094 0.000 1.037 508 R CB 0.296 30.757 30.300 0.268 0.000 1.929 508 R HN 0.399 nan 8.270 nan 0.000 0.526 509 T N 1.472 116.217 114.554 0.320 0.000 2.801 509 T HA 0.226 4.575 4.350 -0.003 0.000 0.306 509 T C -0.716 174.336 174.700 0.587 0.000 1.020 509 T CA -0.523 61.845 62.100 0.446 0.000 0.948 509 T CB 0.357 69.469 68.868 0.406 0.000 0.962 509 T HN 0.390 nan 8.240 nan 0.000 0.465 510 H N 1.725 121.025 119.070 0.383 0.000 2.579 510 H HA 0.272 4.826 4.556 -0.002 0.000 0.289 510 H C 1.647 177.091 175.328 0.193 0.000 1.270 510 H CA -0.894 55.331 56.048 0.294 0.000 1.060 510 H CB -0.360 29.628 29.762 0.376 0.000 1.554 510 H HN 0.528 nan 8.280 nan 0.000 0.515 511 T N -0.038 114.629 114.554 0.188 0.000 2.597 511 T HA -0.304 4.044 4.350 -0.003 0.000 0.267 511 T C 2.406 177.077 174.700 -0.047 0.000 1.053 511 T CA 1.943 63.973 62.100 -0.117 0.000 1.165 511 T CB -0.204 68.791 68.868 0.212 0.000 0.863 511 T HN 0.607 nan 8.240 nan 0.000 0.427 512 A N 1.350 124.119 122.820 -0.085 0.000 1.859 512 A HA -0.210 4.108 4.320 -0.003 0.000 0.217 512 A C 2.608 180.150 177.584 -0.071 0.000 1.198 512 A CA 2.561 54.515 52.037 -0.140 0.000 0.629 512 A CB -1.538 17.210 19.000 -0.419 0.000 0.830 512 A HN 0.512 nan 8.150 nan 0.000 0.446 513 T N -0.274 114.255 114.554 -0.042 0.000 2.699 513 T HA -0.103 4.246 4.350 -0.003 0.000 0.268 513 T C 1.919 176.447 174.700 -0.287 0.000 1.036 513 T CA 1.687 63.737 62.100 -0.083 0.000 1.147 513 T CB -0.746 68.210 68.868 0.147 0.000 0.862 513 T HN 0.652 nan 8.240 nan 0.000 0.446 514 G N 1.404 110.122 108.800 -0.136 0.000 2.421 514 G HA2 -0.155 3.804 3.960 -0.003 0.000 0.216 514 G HA3 -0.155 3.804 3.960 -0.003 0.000 0.216 514 G C 1.518 176.331 174.900 -0.146 0.000 1.171 514 G CA 0.704 45.705 45.100 -0.165 0.000 0.775 514 G HN 0.500 nan 8.290 nan 0.000 0.543 515 I N 0.435 120.952 120.570 -0.088 0.000 2.091 515 I HA -0.252 3.916 4.170 -0.003 0.000 0.239 515 I C 2.813 178.917 176.117 -0.022 0.000 1.061 515 I CA 1.765 63.060 61.300 -0.008 0.000 1.317 515 I CB -0.468 37.567 38.000 0.058 0.000 1.031 515 I HN 0.160 nan 8.210 nan 0.000 0.401 516 R N 1.769 122.236 120.500 -0.056 0.000 2.133 516 R HA -0.229 4.110 4.340 -0.003 0.000 0.247 516 R C 2.141 178.393 176.300 -0.080 0.000 1.151 516 R CA 1.877 57.940 56.100 -0.062 0.000 0.971 516 R CB -0.130 30.121 30.300 -0.081 0.000 0.866 516 R HN 0.396 nan 8.270 nan 0.000 0.447 517 K N -0.265 120.039 120.400 -0.161 0.000 2.296 517 K HA -0.018 4.300 4.320 -0.003 0.000 0.200 517 K C 2.020 178.585 176.600 -0.058 0.000 1.048 517 K CA 0.915 57.109 56.287 -0.154 0.000 0.966 517 K CB 0.156 32.483 32.500 -0.289 0.000 0.754 517 K HN 0.044 nan 8.250 nan 0.000 0.466 518 V N 1.478 121.383 119.914 -0.015 0.000 2.223 518 V HA -0.254 3.864 4.120 -0.003 0.000 0.244 518 V C 2.383 178.577 176.094 0.167 0.000 1.045 518 V CA 1.679 64.006 62.300 0.045 0.000 1.000 518 V CB -0.407 31.473 31.823 0.096 0.000 0.635 518 V HN 0.029 nan 8.190 nan 0.000 0.445 519 V N 0.190 120.245 119.914 0.234 0.000 2.231 519 V HA -0.345 3.773 4.120 -0.003 0.000 0.250 519 V C 2.514 178.718 176.094 0.182 0.000 1.058 519 V CA 2.632 65.092 62.300 0.266 0.000 1.022 519 V CB -1.011 30.881 31.823 0.115 0.000 0.640 519 V HN 0.433 nan 8.190 nan 0.000 0.445 520 R N 0.152 120.703 120.500 0.085 0.000 2.083 520 R HA -0.151 4.187 4.340 -0.003 0.000 0.237 520 R C 2.061 178.391 176.300 0.050 0.000 1.137 520 R CA 2.088 58.215 56.100 0.045 0.000 0.951 520 R CB -0.220 30.080 30.300 -0.001 0.000 0.851 520 R HN 0.682 nan 8.270 nan 0.000 0.434 521 E N -1.296 118.926 120.200 0.036 0.000 2.279 521 E HA 0.179 4.527 4.350 -0.003 0.000 0.199 521 E C 1.854 178.473 176.600 0.030 0.000 0.893 521 E CA 0.384 56.801 56.400 0.029 0.000 0.978 521 E CB -0.322 29.380 29.700 0.002 0.000 0.964 521 E HN 0.058 nan 8.360 nan 0.000 0.486 522 L N 0.197 121.400 121.223 -0.033 0.000 1.978 522 L HA -0.163 4.175 4.340 -0.003 0.000 0.218 522 L C 1.211 178.074 176.870 -0.013 0.000 1.075 522 L CA 1.292 56.043 54.840 -0.148 0.000 0.767 522 L CB -0.482 41.356 42.059 -0.367 0.000 0.890 522 L HN 0.130 nan 8.230 nan 0.000 0.434 523 F N 0.445 120.512 119.950 0.194 0.000 2.726 523 F HA 0.068 4.593 4.527 -0.003 0.000 0.296 523 F C 0.951 176.805 175.800 0.090 0.000 1.250 523 F CA -0.137 57.961 58.000 0.163 0.000 1.434 523 F CB -1.102 37.952 39.000 0.090 0.000 1.043 523 F HN 0.120 nan 8.300 nan 0.000 0.508 524 N N 0.623 119.452 118.700 0.214 0.000 2.443 524 N HA 0.185 4.924 4.740 -0.003 0.000 0.293 524 N C 1.335 176.920 175.510 0.126 0.000 1.159 524 N CA -0.389 52.745 53.050 0.139 0.000 0.904 524 N CB 1.211 39.757 38.487 0.098 0.000 1.214 524 N HN 0.250 nan 8.380 nan 0.000 0.513 525 I N 1.223 121.845 120.570 0.087 0.000 2.264 525 I HA -0.265 3.903 4.170 -0.003 0.000 0.248 525 I C 1.748 177.912 176.117 0.078 0.000 1.111 525 I CA 1.680 63.022 61.300 0.070 0.000 1.382 525 I CB -0.099 37.928 38.000 0.045 0.000 1.060 525 I HN 0.751 nan 8.210 nan 0.000 0.418 526 T N -1.928 112.672 114.554 0.076 0.000 3.113 526 T HA -0.003 4.345 4.350 -0.003 0.000 0.263 526 T C 1.215 175.972 174.700 0.095 0.000 1.143 526 T CA 0.592 62.736 62.100 0.073 0.000 1.090 526 T CB -0.448 68.455 68.868 0.058 0.000 0.922 526 T HN 0.330 nan 8.240 nan 0.000 0.521 527 N N 0.753 119.526 118.700 0.123 0.000 2.251 527 N HA 0.291 5.030 4.740 -0.003 0.000 0.217 527 N C 1.492 177.151 175.510 0.248 0.000 1.124 527 N CA 0.683 53.828 53.050 0.159 0.000 0.843 527 N CB 0.743 39.313 38.487 0.139 0.000 1.024 527 N HN 0.676 nan 8.380 nan 0.000 0.501 528 G N 0.765 109.692 108.800 0.210 0.000 2.399 528 G HA2 -0.285 3.674 3.960 -0.003 0.000 0.216 528 G HA3 -0.285 3.674 3.960 -0.003 0.000 0.216 528 G C 0.372 175.354 174.900 0.138 0.000 1.096 528 G CA -0.076 45.163 45.100 0.231 0.000 0.650 528 G HN 0.584 nan 8.290 nan 0.000 0.512 529 A N 1.303 124.198 122.820 0.126 0.000 2.591 529 A HA 0.434 4.752 4.320 -0.003 0.000 0.244 529 A C 0.764 178.322 177.584 -0.043 0.000 1.031 529 A CA 1.188 53.163 52.037 -0.103 0.000 0.767 529 A CB -0.085 18.938 19.000 0.038 0.000 0.942 529 A HN 0.686 nan 8.150 nan 0.000 0.514 530 R N 1.867 122.305 120.500 -0.102 0.000 2.346 530 R HA 0.243 4.582 4.340 -0.003 0.000 0.311 530 R C 1.259 177.521 176.300 -0.063 0.000 0.983 530 R CA -0.212 55.854 56.100 -0.057 0.000 0.880 530 R CB 1.495 31.761 30.300 -0.057 0.000 1.100 530 R HN 0.903 nan 8.270 nan 0.000 0.453 531 K N 1.808 122.181 120.400 -0.045 0.000 2.097 531 K HA -0.107 4.212 4.320 -0.003 0.000 0.205 531 K C 0.536 177.087 176.600 -0.082 0.000 1.050 531 K CA 1.237 57.489 56.287 -0.058 0.000 0.938 531 K CB 0.080 32.554 32.500 -0.042 0.000 0.718 531 K HN 0.428 nan 8.250 nan 0.000 0.442 532 N N 1.088 119.746 118.700 -0.070 0.000 2.370 532 N HA 0.092 4.830 4.740 -0.003 0.000 0.198 532 N C -0.309 175.140 175.510 -0.102 0.000 1.156 532 N CA 0.256 53.254 53.050 -0.086 0.000 0.839 532 N CB 0.648 39.102 38.487 -0.056 0.000 0.989 532 N HN 0.303 nan 8.380 nan 0.000 0.468 533 A N 0.316 123.078 122.820 -0.096 0.000 2.311 533 A HA 0.582 4.901 4.320 -0.003 0.000 0.334 533 A C -0.415 177.110 177.584 -0.100 0.000 1.139 533 A CA -0.553 51.452 52.037 -0.053 0.000 0.830 533 A CB 0.524 19.506 19.000 -0.030 0.000 1.234 533 A HN 0.058 nan 8.150 nan 0.000 0.483 534 F N 1.513 121.414 119.950 -0.082 0.000 2.578 534 F HA 0.172 4.698 4.527 -0.002 0.000 0.376 534 F C 0.936 176.667 175.800 -0.115 0.000 1.085 534 F CA 0.836 58.786 58.000 -0.082 0.000 1.260 534 F CB 0.764 39.741 39.000 -0.039 0.000 1.095 534 F HN 0.268 nan 8.300 nan 0.000 0.573 535 K N 6.124 126.502 120.400 -0.036 0.000 2.263 535 K HA 0.500 4.819 4.320 -0.003 0.000 0.272 535 K C -0.551 175.996 176.600 -0.088 0.000 1.033 535 K CA -0.116 56.019 56.287 -0.254 0.000 0.884 535 K CB 1.275 33.405 32.500 -0.617 0.000 1.107 535 K HN 0.535 nan 8.250 nan 0.000 0.460 536 I N 3.434 124.066 120.570 0.104 0.000 2.498 536 I HA 0.373 4.541 4.170 -0.003 0.000 0.290 536 I C -0.834 175.445 176.117 0.270 0.000 1.032 536 I CA -1.326 60.080 61.300 0.178 0.000 1.073 536 I CB 1.824 39.926 38.000 0.171 0.000 1.251 536 I HN 0.236 nan 8.210 nan 0.000 0.426 537 L N 7.381 128.730 121.223 0.211 0.000 2.381 537 L HA 0.649 4.987 4.340 -0.003 0.000 0.274 537 L C -1.228 175.722 176.870 0.134 0.000 0.988 537 L CA -0.443 54.508 54.840 0.186 0.000 0.824 537 L CB 1.954 44.148 42.059 0.225 0.000 1.263 537 L HN 0.336 nan 8.230 nan 0.000 0.410 538 V N 5.851 125.767 119.914 0.003 0.000 2.407 538 V HA 0.539 4.657 4.120 -0.003 0.000 0.291 538 V C -0.353 175.835 176.094 0.156 0.000 1.018 538 V CA -0.631 61.698 62.300 0.050 0.000 0.842 538 V CB 1.740 33.468 31.823 -0.158 0.000 0.996 538 V HN 0.542 nan 8.190 nan 0.000 0.426 539 V N 6.336 126.376 119.914 0.210 0.000 2.612 539 V HA 0.581 4.699 4.120 -0.003 0.000 0.301 539 V C -0.191 176.061 176.094 0.263 0.000 1.046 539 V CA -0.531 61.917 62.300 0.247 0.000 0.946 539 V CB 2.012 33.947 31.823 0.188 0.000 1.003 539 V HN 0.692 nan 8.190 nan 0.000 0.459 540 I N 2.980 123.733 120.570 0.305 0.000 2.500 540 I HA 0.506 4.674 4.170 -0.003 0.000 0.286 540 I C -0.358 175.936 176.117 0.294 0.000 1.063 540 I CA -0.085 61.362 61.300 0.245 0.000 1.062 540 I CB 2.115 40.252 38.000 0.230 0.000 1.223 540 I HN 0.674 nan 8.210 nan 0.000 0.435 541 T N 2.266 116.982 114.554 0.269 0.000 2.906 541 T HA 0.336 4.684 4.350 -0.003 0.000 0.295 541 T C -0.295 174.688 174.700 0.472 0.000 1.075 541 T CA -0.439 61.888 62.100 0.379 0.000 1.005 541 T CB 1.707 70.846 68.868 0.451 0.000 1.136 541 T HN 0.765 nan 8.240 nan 0.000 0.498 542 D N 0.563 121.257 120.400 0.491 0.000 2.469 542 D HA 0.315 4.953 4.640 -0.003 0.000 0.213 542 D C 0.669 177.058 176.300 0.148 0.000 1.135 542 D CA -0.095 54.184 54.000 0.465 0.000 0.834 542 D CB 0.402 41.433 40.800 0.384 0.000 1.009 542 D HN 0.732 nan 8.370 nan 0.000 0.507 543 G N -0.431 108.466 108.800 0.161 0.000 2.721 543 G HA2 0.430 4.388 3.960 -0.003 0.000 0.296 543 G HA3 0.430 4.388 3.960 -0.003 0.000 0.296 543 G C -1.346 173.621 174.900 0.112 0.000 1.383 543 G CA -0.814 44.184 45.100 -0.169 0.000 0.788 543 G HN 0.001 nan 8.290 nan 0.000 0.500 544 E N 0.455 120.674 120.200 0.032 0.000 2.343 544 E HA 0.206 4.555 4.350 -0.003 0.000 0.269 544 E C -0.067 176.697 176.600 0.272 0.000 1.047 544 E CA -0.561 55.959 56.400 0.201 0.000 0.874 544 E CB 1.597 31.377 29.700 0.134 0.000 1.033 544 E HN 0.400 nan 8.360 nan 0.000 0.409 545 K N 3.737 124.327 120.400 0.316 0.000 2.315 545 K HA -0.020 4.299 4.320 -0.003 0.000 0.281 545 K C -1.250 175.517 176.600 0.279 0.000 1.086 545 K CA 0.205 56.663 56.287 0.285 0.000 1.042 545 K CB -0.063 32.536 32.500 0.165 0.000 0.949 545 K HN 0.338 nan 8.250 nan 0.000 0.450 546 F N 2.964 122.994 119.950 0.134 0.000 2.436 546 F HA 0.381 4.907 4.527 -0.002 0.000 0.340 546 F C 0.819 176.677 175.800 0.098 0.000 1.113 546 F CA 0.308 58.362 58.000 0.090 0.000 1.022 546 F CB 1.512 40.559 39.000 0.078 0.000 1.128 546 F HN 0.793 nan 8.300 nan 0.000 0.466 547 G N 3.892 112.483 108.800 -0.348 0.000 2.323 547 G HA2 -0.282 3.676 3.960 -0.003 0.000 0.292 547 G HA3 -0.282 3.676 3.960 -0.003 0.000 0.292 547 G C -0.788 173.902 174.900 -0.350 0.000 1.040 547 G CA 0.408 45.289 45.100 -0.365 0.000 0.942 547 G HN 0.851 nan 8.290 nan 0.000 0.506 548 D N -0.308 119.886 120.400 -0.345 0.000 2.256 548 D HA 0.522 5.161 4.640 -0.003 0.000 0.240 548 D C 0.022 176.149 176.300 -0.288 0.000 1.062 548 D CA -2.099 51.614 54.000 -0.478 0.000 0.832 548 D CB 1.478 42.068 40.800 -0.350 0.000 1.135 548 D HN 0.057 nan 8.370 nan 0.000 0.484 549 P HA -0.075 nan 4.420 nan 0.000 0.216 549 P C 0.421 177.642 177.300 -0.131 0.000 1.153 549 P CA 0.618 63.629 63.100 -0.148 0.000 0.848 549 P CB 0.263 31.903 31.700 -0.100 0.000 0.787 550 L N -1.066 120.073 121.223 -0.139 0.000 2.482 550 L HA 0.519 4.857 4.340 -0.003 0.000 0.242 550 L C 1.403 178.161 176.870 -0.187 0.000 1.210 550 L CA 0.412 55.174 54.840 -0.130 0.000 0.819 550 L CB -0.439 41.555 42.059 -0.109 0.000 1.203 550 L HN 0.006 nan 8.230 nan 0.000 0.495 551 G N -2.400 106.291 108.800 -0.183 0.000 2.949 551 G HA2 0.397 4.356 3.960 -0.003 0.000 0.285 551 G HA3 0.397 4.356 3.960 -0.003 0.000 0.285 551 G C -0.556 174.209 174.900 -0.225 0.000 1.395 551 G CA -0.277 44.675 45.100 -0.246 0.000 0.901 551 G HN 0.372 nan 8.290 nan 0.000 0.519 552 Y N -0.156 120.141 120.300 -0.005 0.000 2.337 552 Y HA 0.047 4.596 4.550 -0.003 0.000 0.293 552 Y C 2.782 178.672 175.900 -0.017 0.000 1.123 552 Y CA 1.319 59.414 58.100 -0.009 0.000 1.201 552 Y CB -0.012 38.448 38.460 -0.000 0.000 1.011 552 Y HN 0.523 nan 8.280 nan 0.000 0.545 553 E N -0.008 120.253 120.200 0.101 0.000 2.150 553 E HA -0.149 4.199 4.350 -0.003 0.000 0.193 553 E C 1.403 178.015 176.600 0.020 0.000 0.985 553 E CA 1.489 57.918 56.400 0.048 0.000 0.814 553 E CB -0.238 29.478 29.700 0.026 0.000 0.752 553 E HN 0.437 nan 8.360 nan 0.000 0.466 554 D N -0.491 119.911 120.400 0.004 0.000 2.213 554 D HA -0.064 4.575 4.640 -0.003 0.000 0.205 554 D C 1.969 178.266 176.300 -0.006 0.000 0.961 554 D CA 1.342 55.334 54.000 -0.013 0.000 0.853 554 D CB 0.181 40.959 40.800 -0.036 0.000 0.967 554 D HN 0.303 nan 8.370 nan 0.000 0.496 555 V N -1.867 118.054 119.914 0.013 0.000 3.048 555 V HA 0.059 4.177 4.120 -0.003 0.000 0.241 555 V C 2.203 178.321 176.094 0.040 0.000 1.129 555 V CA -0.049 62.265 62.300 0.023 0.000 1.128 555 V CB -0.109 31.728 31.823 0.023 0.000 0.849 555 V HN -0.108 nan 8.190 nan 0.000 0.475 556 I N 1.529 122.142 120.570 0.072 0.000 2.087 556 I HA -0.130 4.038 4.170 -0.003 0.000 0.240 556 I C 0.316 176.434 176.117 0.001 0.000 1.054 556 I CA 2.218 63.543 61.300 0.041 0.000 1.311 556 I CB -2.543 35.488 38.000 0.052 0.000 1.024 556 I HN 0.323 nan 8.210 nan 0.000 0.402 557 P HA -0.179 nan 4.420 nan 0.000 0.218 557 P C 1.236 178.523 177.300 -0.023 0.000 1.146 557 P CA 1.456 64.546 63.100 -0.016 0.000 0.813 557 P CB -0.144 31.550 31.700 -0.011 0.000 0.778 558 E N -1.203 118.986 120.200 -0.017 0.000 2.447 558 E HA 0.129 4.478 4.350 -0.003 0.000 0.195 558 E C 1.696 178.277 176.600 -0.032 0.000 1.028 558 E CA 0.388 56.775 56.400 -0.023 0.000 0.876 558 E CB -0.473 29.218 29.700 -0.015 0.000 0.885 558 E HN 0.076 nan 8.360 nan 0.000 0.500 559 A N 1.902 124.703 122.820 -0.032 0.000 1.898 559 A HA -0.118 4.200 4.320 -0.003 0.000 0.214 559 A C 1.704 179.237 177.584 -0.085 0.000 1.183 559 A CA 1.330 53.337 52.037 -0.050 0.000 0.622 559 A CB -0.210 18.772 19.000 -0.030 0.000 0.824 559 A HN 0.115 nan 8.150 nan 0.000 0.444 560 D N -0.335 120.019 120.400 -0.076 0.000 2.097 560 D HA -0.162 4.477 4.640 -0.003 0.000 0.195 560 D C 2.032 178.280 176.300 -0.086 0.000 0.989 560 D CA 1.242 55.190 54.000 -0.087 0.000 0.827 560 D CB -0.395 40.359 40.800 -0.076 0.000 0.966 560 D HN 0.473 nan 8.370 nan 0.000 0.456 561 R N 0.822 121.280 120.500 -0.070 0.000 2.122 561 R HA -0.217 4.121 4.340 -0.003 0.000 0.236 561 R C 1.520 177.770 176.300 -0.083 0.000 1.129 561 R CA 1.785 57.845 56.100 -0.065 0.000 0.925 561 R CB -0.060 30.210 30.300 -0.049 0.000 0.850 561 R HN 0.023 nan 8.270 nan 0.000 0.431 562 E N -0.830 119.314 120.200 -0.093 0.000 2.511 562 E HA 0.106 4.454 4.350 -0.003 0.000 0.196 562 E C 0.388 176.888 176.600 -0.166 0.000 1.066 562 E CA 0.756 57.084 56.400 -0.120 0.000 0.871 562 E CB 0.283 29.911 29.700 -0.119 0.000 0.863 562 E HN 0.646 nan 8.360 nan 0.000 0.520 563 G N 0.699 109.406 108.800 -0.154 0.000 2.392 563 G HA2 -0.236 3.722 3.960 -0.003 0.000 0.290 563 G HA3 -0.236 3.722 3.960 -0.003 0.000 0.290 563 G C -0.161 174.618 174.900 -0.201 0.000 1.032 563 G CA 0.085 45.088 45.100 -0.161 0.000 1.269 563 G HN 0.146 nan 8.290 nan 0.000 0.511 564 V N 2.988 122.774 119.914 -0.213 0.000 2.407 564 V HA 0.500 4.619 4.120 -0.003 0.000 0.278 564 V C 1.065 177.075 176.094 -0.141 0.000 1.037 564 V CA -0.682 61.471 62.300 -0.245 0.000 0.900 564 V CB 1.534 33.192 31.823 -0.275 0.000 0.983 564 V HN 0.477 nan 8.190 nan 0.000 0.459 565 I N 5.734 126.254 120.570 -0.083 0.000 2.365 565 I HA 0.479 4.647 4.170 -0.003 0.000 0.291 565 I C 0.290 176.368 176.117 -0.065 0.000 1.004 565 I CA -0.352 60.899 61.300 -0.082 0.000 1.311 565 I CB 0.841 38.851 38.000 0.016 0.000 1.401 565 I HN 0.497 nan 8.210 nan 0.000 0.491 566 R N 5.717 126.105 120.500 -0.188 0.000 2.480 566 R HA 0.554 4.893 4.340 -0.003 0.000 0.306 566 R C -1.680 174.550 176.300 -0.117 0.000 0.958 566 R CA -0.756 55.292 56.100 -0.087 0.000 0.861 566 R CB 1.702 31.939 30.300 -0.104 0.000 1.171 566 R HN 0.426 nan 8.270 nan 0.000 0.445 567 Y N 1.111 121.484 120.300 0.120 0.000 2.376 567 Y HA 0.437 4.986 4.550 -0.002 0.000 0.340 567 Y C -0.218 175.771 175.900 0.149 0.000 0.965 567 Y CA -0.965 57.249 58.100 0.191 0.000 1.078 567 Y CB 2.142 40.751 38.460 0.247 0.000 1.193 567 Y HN 0.181 nan 8.280 nan 0.000 0.452 568 V N 5.480 125.559 119.914 0.275 0.000 2.444 568 V HA 0.386 4.504 4.120 -0.003 0.000 0.294 568 V C -0.526 175.681 176.094 0.187 0.000 1.022 568 V CA -0.807 61.597 62.300 0.172 0.000 0.850 568 V CB 1.462 33.306 31.823 0.035 0.000 0.992 568 V HN 0.532 nan 8.190 nan 0.000 0.426 569 I N 4.201 124.873 120.570 0.171 0.000 2.315 569 I HA 0.560 4.729 4.170 -0.003 0.000 0.291 569 I C 0.800 176.884 176.117 -0.056 0.000 1.006 569 I CA 0.063 61.422 61.300 0.098 0.000 1.265 569 I CB 1.239 39.256 38.000 0.028 0.000 1.387 569 I HN 0.698 nan 8.210 nan 0.000 0.475 570 G N 5.808 114.494 108.800 -0.190 0.000 2.470 570 G HA2 0.589 4.547 3.960 -0.003 0.000 0.320 570 G HA3 0.589 4.547 3.960 -0.003 0.000 0.320 570 G C -0.971 173.789 174.900 -0.233 0.000 1.245 570 G CA -0.325 44.476 45.100 -0.499 0.000 0.935 570 G HN 0.329 nan 8.290 nan 0.000 0.476 571 V N 1.890 121.806 119.914 0.002 0.000 2.409 571 V HA 0.914 5.033 4.120 -0.003 0.000 0.291 571 V C 0.750 176.892 176.094 0.080 0.000 1.020 571 V CA 0.499 62.751 62.300 -0.080 0.000 0.848 571 V CB 0.420 31.951 31.823 -0.488 0.000 0.990 571 V HN 1.743 nan 8.190 nan 0.000 0.430 572 G N 4.324 113.137 108.800 0.021 0.000 2.603 572 G HA2 -0.102 3.857 3.960 -0.003 0.000 0.686 572 G HA3 -0.102 3.857 3.960 -0.003 0.000 0.686 572 G C 0.269 175.208 174.900 0.065 0.000 1.286 572 G CA -0.031 45.082 45.100 0.022 0.000 0.871 572 G HN 0.807 nan 8.290 nan 0.000 0.568 573 D N -0.304 120.095 120.400 -0.001 0.000 2.158 573 D HA -0.120 4.518 4.640 -0.003 0.000 0.197 573 D C 2.467 178.721 176.300 -0.076 0.000 0.995 573 D CA 2.439 56.427 54.000 -0.020 0.000 0.846 573 D CB -0.881 39.904 40.800 -0.024 0.000 0.941 573 D HN 1.435 nan 8.370 nan 0.000 0.456 574 A N 0.403 123.108 122.820 -0.192 0.000 1.997 574 A HA -0.169 4.149 4.320 -0.003 0.000 0.221 574 A C 1.638 178.950 177.584 -0.454 0.000 1.172 574 A CA 1.177 52.982 52.037 -0.387 0.000 0.645 574 A CB -1.076 17.570 19.000 -0.591 0.000 0.813 574 A HN 0.270 nan 8.150 nan 0.000 0.454 575 F N -1.134 118.824 119.950 0.012 0.000 2.664 575 F HA 0.278 4.804 4.527 -0.003 0.000 0.301 575 F C 1.767 177.572 175.800 0.008 0.000 1.126 575 F CA 0.077 58.086 58.000 0.015 0.000 1.373 575 F CB -0.129 38.878 39.000 0.012 0.000 1.042 575 F HN 0.160 nan 8.300 nan 0.000 0.535 576 R N -0.511 120.054 120.500 0.108 0.000 2.317 576 R HA 0.173 4.512 4.340 -0.003 0.000 0.208 576 R C 0.450 176.783 176.300 0.055 0.000 0.914 576 R CA 0.139 56.283 56.100 0.074 0.000 1.060 576 R CB 0.200 30.522 30.300 0.036 0.000 1.015 576 R HN 0.098 nan 8.270 nan 0.000 0.498 577 S N 0.582 116.317 115.700 0.059 0.000 2.669 577 S HA 0.039 4.507 4.470 -0.003 0.000 0.270 577 S C 0.341 174.974 174.600 0.055 0.000 1.225 577 S CA -0.690 57.537 58.200 0.045 0.000 0.991 577 S CB 1.388 64.607 63.200 0.033 0.000 0.987 577 S HN 0.348 nan 8.310 nan 0.000 0.552 578 E N -0.328 119.897 120.200 0.041 0.000 2.311 578 E HA 0.262 4.610 4.350 -0.003 0.000 0.198 578 E C -0.344 176.281 176.600 0.042 0.000 1.115 578 E CA -0.049 56.373 56.400 0.037 0.000 1.140 578 E CB -0.032 29.684 29.700 0.027 0.000 1.204 578 E HN 0.322 nan 8.360 nan 0.000 0.446 579 K N -0.639 119.795 120.400 0.056 0.000 2.563 579 K HA -0.013 4.305 4.320 -0.003 0.000 0.189 579 K C 1.631 178.289 176.600 0.097 0.000 1.803 579 K CA 0.799 57.125 56.287 0.065 0.000 1.139 579 K CB 0.342 32.876 32.500 0.056 0.000 1.648 579 K HN 0.137 nan 8.250 nan 0.000 0.583 580 S N 0.746 116.514 115.700 0.114 0.000 2.387 580 S HA -0.085 4.384 4.470 -0.003 0.000 0.226 580 S C 2.075 176.845 174.600 0.284 0.000 1.026 580 S CA 1.013 59.327 58.200 0.190 0.000 0.972 580 S CB -0.076 63.209 63.200 0.143 0.000 0.814 580 S HN 0.151 nan 8.310 nan 0.000 0.477 581 R N 1.647 122.261 120.500 0.190 0.000 2.148 581 R HA 0.053 4.391 4.340 -0.003 0.000 0.227 581 R C 2.401 178.738 176.300 0.062 0.000 1.103 581 R CA 1.619 57.789 56.100 0.117 0.000 0.983 581 R CB -0.790 29.553 30.300 0.071 0.000 0.874 581 R HN 0.718 nan 8.270 nan 0.000 0.451 582 Q N 0.218 120.061 119.800 0.072 0.000 2.046 582 Q HA -0.202 4.136 4.340 -0.003 0.000 0.200 582 Q C 1.849 177.866 176.000 0.028 0.000 0.975 582 Q CA 1.886 57.713 55.803 0.041 0.000 0.836 582 Q CB -0.139 28.629 28.738 0.050 0.000 0.896 582 Q HN 0.574 nan 8.270 nan 0.000 0.428 583 E N 0.015 120.266 120.200 0.086 0.000 2.160 583 E HA -0.196 4.153 4.350 -0.003 0.000 0.195 583 E C 1.967 178.538 176.600 -0.048 0.000 0.991 583 E CA 1.009 57.454 56.400 0.076 0.000 0.810 583 E CB -0.029 29.813 29.700 0.236 0.000 0.742 583 E HN 0.444 nan 8.360 nan 0.000 0.466 584 L N 0.515 121.726 121.223 -0.021 0.000 2.131 584 L HA -0.077 4.261 4.340 -0.003 0.000 0.206 584 L C 2.009 178.807 176.870 -0.120 0.000 1.087 584 L CA 0.533 55.302 54.840 -0.118 0.000 0.767 584 L CB -0.420 41.518 42.059 -0.201 0.000 0.917 584 L HN 0.091 nan 8.230 nan 0.000 0.441 585 N N -0.479 118.171 118.700 -0.084 0.000 2.520 585 N HA -0.108 4.630 4.740 -0.003 0.000 0.185 585 N C 1.628 177.070 175.510 -0.113 0.000 1.068 585 N CA 1.113 54.113 53.050 -0.083 0.000 0.911 585 N CB -0.127 38.328 38.487 -0.053 0.000 0.961 585 N HN 0.257 nan 8.380 nan 0.000 0.446 586 T N 0.138 114.601 114.554 -0.151 0.000 3.039 586 T HA 0.257 4.605 4.350 -0.003 0.000 0.250 586 T C 1.831 176.345 174.700 -0.309 0.000 1.052 586 T CA 0.041 62.017 62.100 -0.206 0.000 1.125 586 T CB 0.390 69.152 68.868 -0.177 0.000 0.908 586 T HN 0.141 nan 8.240 nan 0.000 0.473 587 I N 1.390 121.735 120.570 -0.375 0.000 2.928 587 I HA 0.159 4.327 4.170 -0.003 0.000 0.266 587 I C 1.460 177.453 176.117 -0.207 0.000 1.234 587 I CA -0.298 60.787 61.300 -0.358 0.000 1.483 587 I CB -0.414 37.393 38.000 -0.323 0.000 1.097 587 I HN 0.109 nan 8.210 nan 0.000 0.455 588 A N 0.621 123.325 122.820 -0.193 0.000 2.346 588 A HA 0.434 4.752 4.320 -0.003 0.000 0.252 588 A C 0.547 177.950 177.584 -0.300 0.000 1.089 588 A CA -0.108 51.807 52.037 -0.203 0.000 0.797 588 A CB 0.317 19.230 19.000 -0.145 0.000 1.047 588 A HN 0.189 nan 8.150 nan 0.000 0.494 589 S N -0.330 115.041 115.700 -0.549 0.000 2.693 589 S HA 0.510 4.979 4.470 -0.003 0.000 0.276 589 S C -0.326 173.890 174.600 -0.640 0.000 1.192 589 S CA -0.496 57.300 58.200 -0.674 0.000 0.994 589 S CB 0.742 63.429 63.200 -0.855 0.000 1.012 589 S HN 0.536 nan 8.310 nan 0.000 0.550 590 K N 2.176 122.341 120.400 -0.391 0.000 2.164 590 K HA 0.515 4.833 4.320 -0.003 0.000 0.258 590 K C -2.502 174.082 176.600 -0.027 0.000 0.951 590 K CA -1.982 54.208 56.287 -0.162 0.000 0.844 590 K CB 0.302 32.736 32.500 -0.109 0.000 1.099 590 K HN 0.306 nan 8.250 nan 0.000 0.435 591 P HA 0.243 nan 4.420 nan 0.000 0.278 591 P C -2.331 175.056 177.300 0.145 0.000 1.238 591 P CA -1.656 61.477 63.100 0.055 0.000 0.794 591 P CB 0.881 32.594 31.700 0.023 0.000 0.955 592 P HA -0.051 nan 4.420 nan 0.000 0.222 592 P C 1.284 178.557 177.300 -0.046 0.000 1.153 592 P CA 1.086 64.186 63.100 -0.001 0.000 0.798 592 P CB -0.018 31.653 31.700 -0.049 0.000 0.796 593 R N -0.166 120.299 120.500 -0.059 0.000 2.189 593 R HA -0.054 4.285 4.340 -0.003 0.000 0.223 593 R C 0.549 176.742 176.300 -0.178 0.000 1.092 593 R CA 1.640 57.679 56.100 -0.102 0.000 0.989 593 R CB -1.119 29.138 30.300 -0.072 0.000 0.876 593 R HN 0.128 nan 8.270 nan 0.000 0.457 594 D N -0.957 119.323 120.400 -0.200 0.000 2.379 594 D HA 0.061 4.699 4.640 -0.003 0.000 0.208 594 D C 0.488 176.452 176.300 -0.560 0.000 1.065 594 D CA 0.436 54.231 54.000 -0.341 0.000 0.848 594 D CB 0.475 41.095 40.800 -0.300 0.000 0.949 594 D HN 0.451 nan 8.370 nan 0.000 0.509 595 H N -1.227 117.683 119.070 -0.267 0.000 2.874 595 H HA 0.330 4.885 4.556 -0.002 0.000 0.264 595 H C -0.156 175.025 175.328 -0.245 0.000 1.007 595 H CA 0.000 55.902 56.048 -0.243 0.000 1.207 595 H CB 1.085 30.663 29.762 -0.306 0.000 1.487 595 H HN -0.128 nan 8.280 nan 0.000 0.505 596 V N 1.323 121.071 119.914 -0.278 0.000 2.513 596 V HA 0.283 4.402 4.120 -0.003 0.000 0.299 596 V C -1.087 174.745 176.094 -0.436 0.000 1.035 596 V CA -0.636 61.519 62.300 -0.242 0.000 0.889 596 V CB 1.423 33.163 31.823 -0.139 0.000 0.988 596 V HN 0.130 nan 8.190 nan 0.000 0.440 597 F N 2.907 122.849 119.950 -0.013 0.000 2.716 597 F HA 0.407 4.933 4.527 -0.003 0.000 0.354 597 F C 0.092 175.844 175.800 -0.081 0.000 1.168 597 F CA -0.536 57.446 58.000 -0.030 0.000 1.045 597 F CB 1.583 40.577 39.000 -0.011 0.000 1.311 597 F HN 0.312 nan 8.300 nan 0.000 0.477 598 Q N 4.295 124.133 119.800 0.062 0.000 2.503 598 Q HA 0.346 4.684 4.340 -0.003 0.000 0.227 598 Q C -0.716 175.287 176.000 0.005 0.000 1.109 598 Q CA -0.192 55.606 55.803 -0.009 0.000 0.922 598 Q CB 1.077 29.807 28.738 -0.013 0.000 1.249 598 Q HN 0.530 nan 8.270 nan 0.000 0.530 599 V N 3.554 123.449 119.914 -0.032 0.000 3.083 599 V HA 0.119 4.237 4.120 -0.003 0.000 0.306 599 V C 1.426 177.471 176.094 -0.082 0.000 1.077 599 V CA -0.363 61.895 62.300 -0.070 0.000 1.073 599 V CB 1.137 32.871 31.823 -0.147 0.000 1.081 599 V HN 0.684 nan 8.190 nan 0.000 0.474 600 N N 1.956 120.605 118.700 -0.084 0.000 2.333 600 N HA 0.016 4.754 4.740 -0.003 0.000 0.178 600 N C 0.268 175.701 175.510 -0.127 0.000 1.018 600 N CA 0.651 53.657 53.050 -0.074 0.000 0.882 600 N CB -0.088 38.377 38.487 -0.037 0.000 0.984 600 N HN 0.921 nan 8.380 nan 0.000 0.434 601 N N -1.608 116.966 118.700 -0.211 0.000 3.533 601 N HA -0.014 4.725 4.740 -0.003 0.000 0.229 601 N C 0.137 175.429 175.510 -0.364 0.000 1.418 601 N CA -0.568 52.312 53.050 -0.284 0.000 0.880 601 N CB -0.014 38.428 38.487 -0.076 0.000 1.415 601 N HN -0.263 nan 8.380 nan 0.000 0.491 602 F N 1.027 120.958 119.950 -0.032 0.000 2.032 602 F HA -0.204 4.321 4.527 -0.003 0.000 0.297 602 F C 2.411 178.182 175.800 -0.048 0.000 1.125 602 F CA 2.152 60.118 58.000 -0.057 0.000 1.202 602 F CB -0.545 38.418 39.000 -0.062 0.000 0.958 602 F HN 0.502 nan 8.300 nan 0.000 0.491 603 E N 0.332 120.604 120.200 0.120 0.000 2.082 603 E HA -0.306 4.042 4.350 -0.003 0.000 0.215 603 E C 2.132 178.742 176.600 0.016 0.000 1.048 603 E CA 1.583 58.026 56.400 0.070 0.000 0.869 603 E CB -1.099 28.637 29.700 0.059 0.000 0.773 603 E HN 0.339 nan 8.360 nan 0.000 0.466 604 A N 0.731 123.535 122.820 -0.027 0.000 2.219 604 A HA -0.107 4.211 4.320 -0.003 0.000 0.201 604 A C 1.965 179.486 177.584 -0.105 0.000 1.345 604 A CA 0.597 52.601 52.037 -0.056 0.000 0.930 604 A CB -0.846 18.115 19.000 -0.065 0.000 0.743 604 A HN 0.191 nan 8.150 nan 0.000 0.519 605 L N -1.688 119.459 121.223 -0.126 0.000 2.463 605 L HA -0.003 4.335 4.340 -0.003 0.000 0.219 605 L C 1.872 178.749 176.870 0.012 0.000 1.088 605 L CA 0.236 54.909 54.840 -0.279 0.000 0.849 605 L CB -0.191 41.495 42.059 -0.622 0.000 1.012 605 L HN 0.142 nan 8.230 nan 0.000 0.468 606 K N 0.093 120.556 120.400 0.105 0.000 2.209 606 K HA -0.107 4.211 4.320 -0.003 0.000 0.204 606 K C 2.059 178.715 176.600 0.093 0.000 1.048 606 K CA 1.734 58.118 56.287 0.161 0.000 0.940 606 K CB -1.298 31.258 32.500 0.093 0.000 0.729 606 K HN 0.405 nan 8.250 nan 0.000 0.451 607 T N 0.013 114.592 114.554 0.041 0.000 2.849 607 T HA -0.128 4.220 4.350 -0.003 0.000 0.270 607 T C 1.812 176.511 174.700 -0.001 0.000 1.066 607 T CA 1.375 63.482 62.100 0.012 0.000 1.130 607 T CB -0.522 68.343 68.868 -0.005 0.000 0.864 607 T HN 0.482 nan 8.240 nan 0.000 0.481 608 I N -2.386 118.178 120.570 -0.009 0.000 4.082 608 I HA 0.338 4.507 4.170 -0.003 0.000 0.337 608 I C 2.000 178.049 176.117 -0.114 0.000 1.352 608 I CA -0.568 60.666 61.300 -0.110 0.000 1.097 608 I CB -0.209 37.600 38.000 -0.318 0.000 1.048 608 I HN 0.001 nan 8.210 nan 0.000 0.393 609 Q N 1.733 121.530 119.800 -0.004 0.000 2.152 609 Q HA -0.174 4.165 4.340 -0.003 0.000 0.206 609 Q C 1.476 177.375 176.000 -0.169 0.000 0.985 609 Q CA 2.034 57.760 55.803 -0.128 0.000 0.863 609 Q CB -0.254 28.387 28.738 -0.162 0.000 0.904 609 Q HN 0.618 nan 8.270 nan 0.000 0.422 610 N N 0.158 118.792 118.700 -0.111 0.000 2.171 610 N HA -0.121 4.617 4.740 -0.003 0.000 0.184 610 N C 1.655 177.106 175.510 -0.098 0.000 1.021 610 N CA 0.951 53.944 53.050 -0.094 0.000 0.854 610 N CB -0.141 38.319 38.487 -0.046 0.000 0.994 610 N HN 0.173 nan 8.380 nan 0.000 0.426 611 Q N 1.122 120.870 119.800 -0.086 0.000 1.889 611 Q HA -0.040 4.298 4.340 -0.003 0.000 0.211 611 Q C 2.040 177.984 176.000 -0.093 0.000 0.988 611 Q CA 0.682 56.470 55.803 -0.025 0.000 0.861 611 Q CB -1.074 27.729 28.738 0.108 0.000 0.922 611 Q HN 0.213 nan 8.270 nan 0.000 0.425 612 L N 0.916 121.968 121.223 -0.286 0.000 2.171 612 L HA -0.299 4.040 4.340 -0.003 0.000 0.216 612 L C 2.235 178.924 176.870 -0.301 0.000 1.084 612 L CA 2.134 56.785 54.840 -0.315 0.000 0.771 612 L CB -0.445 41.370 42.059 -0.407 0.000 0.890 612 L HN 0.263 nan 8.230 nan 0.000 0.437 613 R N -0.288 120.033 120.500 -0.297 0.000 2.062 613 R HA -0.168 4.171 4.340 -0.003 0.000 0.229 613 R C 2.201 178.216 176.300 -0.474 0.000 1.128 613 R CA 1.479 57.323 56.100 -0.427 0.000 0.960 613 R CB -0.308 29.747 30.300 -0.410 0.000 0.855 613 R HN 0.755 nan 8.270 nan 0.000 0.432 614 E N 0.483 120.542 120.200 -0.236 0.000 2.150 614 E HA -0.171 4.177 4.350 -0.003 0.000 0.193 614 E C 1.626 178.217 176.600 -0.015 0.000 0.985 614 E CA 1.001 57.359 56.400 -0.070 0.000 0.814 614 E CB -0.069 29.635 29.700 0.007 0.000 0.752 614 E HN 0.306 nan 8.360 nan 0.000 0.466 615 K N 0.526 120.893 120.400 -0.056 0.000 2.211 615 K HA 0.031 4.349 4.320 -0.003 0.000 0.203 615 K C 1.869 178.455 176.600 -0.023 0.000 1.050 615 K CA 1.005 57.289 56.287 -0.004 0.000 0.945 615 K CB 0.045 32.567 32.500 0.038 0.000 0.732 615 K HN 0.247 nan 8.250 nan 0.000 0.451 616 I N 0.066 120.543 120.570 -0.155 0.000 3.578 616 I HA -0.074 4.095 4.170 -0.003 0.000 0.295 616 I C 0.988 177.160 176.117 0.093 0.000 1.280 616 I CA 0.284 61.524 61.300 -0.099 0.000 1.347 616 I CB 0.119 37.980 38.000 -0.231 0.000 1.051 616 I HN 0.019 nan 8.210 nan 0.000 0.460 617 F N 1.027 120.943 119.950 -0.057 0.000 2.383 617 F HA 0.203 4.729 4.527 -0.003 0.000 0.287 617 F C 2.622 178.382 175.800 -0.068 0.000 1.069 617 F CA 0.368 58.336 58.000 -0.054 0.000 1.402 617 F CB -1.132 37.848 39.000 -0.032 0.000 1.116 617 F HN -0.057 nan 8.300 nan 0.000 0.549 618 A N 0.801 123.716 122.820 0.157 0.000 2.084 618 A HA -0.138 4.181 4.320 -0.003 0.000 0.221 618 A C 1.535 179.112 177.584 -0.011 0.000 1.161 618 A CA 1.458 53.531 52.037 0.059 0.000 0.653 618 A CB -1.404 17.633 19.000 0.062 0.000 0.802 618 A HN 0.461 nan 8.150 nan 0.000 0.457 619 I N -5.019 115.520 120.570 -0.052 0.000 3.376 619 I HA 0.664 4.832 4.170 -0.003 0.000 0.347 619 I C 0.174 176.026 176.117 -0.441 0.000 1.453 619 I CA 0.230 61.395 61.300 -0.224 0.000 1.044 619 I CB 0.669 38.556 38.000 -0.189 0.000 1.668 619 I HN 0.087 nan 8.210 nan 0.000 0.490 620 E N 1.524 121.569 120.200 -0.258 0.000 1.741 620 E HA 0.305 4.654 4.350 -0.003 0.000 0.200 620 E C 0.262 176.785 176.600 -0.130 0.000 0.960 620 E CA 0.763 57.025 56.400 -0.230 0.000 1.186 620 E CB 0.341 29.932 29.700 -0.182 0.000 3.975 620 E HN 0.730 nan 8.360 nan 0.000 0.827 621 G N 0.000 108.737 108.800 -0.104 0.000 5.446 621 G HA2 0.000 3.958 3.960 -0.003 0.000 0.244 621 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 621 G CA 0.000 45.042 45.100 -0.096 0.000 0.502 621 G HN 0.000 nan 8.290 nan 0.000 0.925