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 3bpz_1_B DATA FIRST_RESID 443 DATA SEQUENCE DSSRRQYQEK YKQVEQYMSF HKLPADFRQK IHDYYEHRYQ GKMFDEDSIL DATA SEQUENCE GELNGPLREK IVNFNCRKLV ASMPLFANAD PNFVTAMLTK LKFEVFQPGD DATA SEQUENCE YIIREGTIGK KMYFIQHGVV SVLTKGNKEM KLSDGSYFGE ICLLTRGRRT DATA SEQUENCE ASVRADTYCR LYSLSVDNFN EVLEEYPMMR RAFETVAIDR LDRI 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 443 D HA 0.000 nan 4.640 nan 0.000 0.175 443 D C 0.000 176.300 176.300 -0.001 0.000 2.045 443 D CA 0.000 54.004 54.000 0.007 0.000 0.868 443 D CB 0.000 40.812 40.800 0.020 0.000 0.688 444 S N -0.214 115.490 115.700 0.007 0.000 2.383 444 S HA -0.223 4.246 4.470 -0.001 0.000 0.229 444 S C 1.759 176.336 174.600 -0.038 0.000 1.030 444 S CA 1.762 59.960 58.200 -0.002 0.000 1.002 444 S CB -0.943 62.267 63.200 0.015 0.000 0.829 444 S HN 0.756 nan 8.310 nan 0.000 0.467 445 S N 2.126 117.785 115.700 -0.067 0.000 2.406 445 S HA 0.045 4.514 4.470 -0.001 0.000 0.228 445 S C 2.207 176.691 174.600 -0.193 0.000 1.020 445 S CA 0.738 58.794 58.200 -0.240 0.000 0.965 445 S CB -0.888 62.023 63.200 -0.482 0.000 0.798 445 S HN 0.799 nan 8.310 nan 0.000 0.488 446 R N 1.408 121.847 120.500 -0.102 0.000 2.075 446 R HA 0.159 4.499 4.340 -0.001 0.000 0.232 446 R C 2.754 179.062 176.300 0.013 0.000 1.126 446 R CA 1.933 58.000 56.100 -0.056 0.000 0.963 446 R CB -2.039 28.232 30.300 -0.050 0.000 0.858 446 R HN 0.748 nan 8.270 nan 0.000 0.435 447 R N -0.213 120.286 120.500 -0.002 0.000 2.081 447 R HA -0.094 4.245 4.340 -0.001 0.000 0.235 447 R C 2.794 179.100 176.300 0.010 0.000 1.131 447 R CA 2.461 58.568 56.100 0.012 0.000 0.960 447 R CB -1.797 28.503 30.300 0.000 0.000 0.856 447 R HN 0.830 nan 8.270 nan 0.000 0.436 448 Q N -0.522 119.267 119.800 -0.018 0.000 2.084 448 Q HA -0.173 4.167 4.340 -0.001 0.000 0.202 448 Q C 2.136 178.125 176.000 -0.019 0.000 0.978 448 Q CA 1.892 57.672 55.803 -0.038 0.000 0.844 448 Q CB -1.132 27.557 28.738 -0.082 0.000 0.898 448 Q HN 0.917 nan 8.270 nan 0.000 0.426 449 Y N 0.936 121.163 120.300 -0.121 0.000 2.145 449 Y HA -0.161 4.388 4.550 -0.001 0.000 0.286 449 Y C 2.885 178.771 175.900 -0.024 0.000 1.145 449 Y CA 3.462 61.512 58.100 -0.083 0.000 1.148 449 Y CB -0.515 37.894 38.460 -0.086 0.000 0.981 449 Y HN 0.471 nan 8.280 nan 0.000 0.507 450 Q N 0.367 120.274 119.800 0.178 0.000 2.084 450 Q HA -0.135 4.205 4.340 -0.001 0.000 0.202 450 Q C 2.094 178.098 176.000 0.006 0.000 0.978 450 Q CA 2.535 58.407 55.803 0.115 0.000 0.844 450 Q CB -1.646 27.165 28.738 0.121 0.000 0.898 450 Q HN 0.753 nan 8.270 nan 0.000 0.426 451 E N 0.550 120.738 120.200 -0.020 0.000 2.047 451 E HA -0.087 4.262 4.350 -0.001 0.000 0.191 451 E C 2.409 178.947 176.600 -0.102 0.000 0.987 451 E CA 2.534 58.905 56.400 -0.049 0.000 0.799 451 E CB -1.228 28.449 29.700 -0.038 0.000 0.752 451 E HN 0.897 nan 8.360 nan 0.000 0.449 452 K N -0.354 119.964 120.400 -0.136 0.000 2.063 452 K HA -0.112 4.208 4.320 -0.001 0.000 0.208 452 K C 2.140 178.558 176.600 -0.302 0.000 1.048 452 K CA 1.648 57.821 56.287 -0.190 0.000 0.928 452 K CB -1.143 31.247 32.500 -0.183 0.000 0.713 452 K HN 0.609 nan 8.250 nan 0.000 0.442 453 Y N 1.690 121.702 120.300 -0.480 0.000 2.242 453 Y HA -0.100 4.449 4.550 -0.001 0.000 0.291 453 Y C 2.919 178.638 175.900 -0.301 0.000 1.137 453 Y CA 2.690 60.451 58.100 -0.565 0.000 1.181 453 Y CB -0.420 37.633 38.460 -0.677 0.000 0.989 453 Y HN 0.361 nan 8.280 nan 0.000 0.527 454 K N -0.012 120.248 120.400 -0.233 0.000 2.063 454 K HA -0.199 4.121 4.320 -0.001 0.000 0.208 454 K C 2.087 178.556 176.600 -0.218 0.000 1.048 454 K CA 2.220 58.395 56.287 -0.187 0.000 0.928 454 K CB -1.763 30.693 32.500 -0.073 0.000 0.713 454 K HN 0.602 nan 8.250 nan 0.000 0.442 455 Q N 0.244 119.923 119.800 -0.201 0.000 2.119 455 Q HA 0.053 4.392 4.340 -0.001 0.000 0.201 455 Q C 2.568 178.477 176.000 -0.152 0.000 0.972 455 Q CA 1.673 57.390 55.803 -0.142 0.000 0.847 455 Q CB -0.912 27.756 28.738 -0.116 0.000 0.903 455 Q HN 0.484 nan 8.270 nan 0.000 0.433 456 V N 1.467 121.191 119.914 -0.316 0.000 2.295 456 V HA -0.332 3.787 4.120 -0.001 0.000 0.246 456 V C 2.380 178.326 176.094 -0.247 0.000 1.049 456 V CA 2.265 64.371 62.300 -0.322 0.000 1.024 456 V CB -0.716 30.728 31.823 -0.632 0.000 0.648 456 V HN 0.744 nan 8.190 nan 0.000 0.447 457 E N -0.188 119.738 120.200 -0.457 0.000 2.058 457 E HA -0.316 4.033 4.350 -0.001 0.000 0.194 457 E C 2.312 178.880 176.600 -0.054 0.000 0.997 457 E CA 1.688 57.937 56.400 -0.251 0.000 0.801 457 E CB -0.204 29.345 29.700 -0.253 0.000 0.746 457 E HN 0.682 nan 8.360 nan 0.000 0.450 458 Q N -0.318 119.456 119.800 -0.043 0.000 2.119 458 Q HA -0.186 4.154 4.340 -0.001 0.000 0.201 458 Q C 1.960 178.029 176.000 0.115 0.000 0.972 458 Q CA 1.380 57.198 55.803 0.024 0.000 0.847 458 Q CB -0.239 28.494 28.738 -0.008 0.000 0.903 458 Q HN 0.365 nan 8.270 nan 0.000 0.433 459 Y N 0.815 121.130 120.300 0.024 0.000 2.181 459 Y HA -0.230 4.319 4.550 -0.001 0.000 0.288 459 Y C 1.967 178.028 175.900 0.268 0.000 1.146 459 Y CA 1.632 59.826 58.100 0.157 0.000 1.164 459 Y CB 0.003 38.531 38.460 0.113 0.000 0.982 459 Y HN 0.039 nan 8.280 nan 0.000 0.515 460 M N -1.189 118.576 119.600 0.276 0.000 2.175 460 M HA -0.196 4.284 4.480 -0.001 0.000 0.264 460 M C 2.560 178.928 176.300 0.113 0.000 1.063 460 M CA 1.714 57.139 55.300 0.208 0.000 1.119 460 M CB -0.509 32.225 32.600 0.223 0.000 1.377 460 M HN 0.305 nan 8.290 nan 0.000 0.415 461 S N 0.476 116.229 115.700 0.089 0.000 2.368 461 S HA -0.158 4.311 4.470 -0.001 0.000 0.225 461 S C 1.753 176.367 174.600 0.023 0.000 1.030 461 S CA 1.120 59.352 58.200 0.053 0.000 0.999 461 S CB -0.347 62.884 63.200 0.051 0.000 0.844 461 S HN 0.469 nan 8.310 nan 0.000 0.459 462 F N 2.205 122.068 119.950 -0.144 0.000 2.126 462 F HA -0.091 4.436 4.527 -0.001 0.000 0.299 462 F C 2.186 177.752 175.800 -0.389 0.000 1.096 462 F CA 1.971 59.806 58.000 -0.274 0.000 1.255 462 F CB -0.414 38.374 39.000 -0.353 0.000 0.997 462 F HN 0.383 nan 8.300 nan 0.000 0.479 463 H N 0.460 119.386 119.070 -0.241 0.000 2.539 463 H HA 0.175 4.730 4.556 -0.001 0.000 0.267 463 H C 1.480 176.688 175.328 -0.200 0.000 0.982 463 H CA 0.893 56.756 56.048 -0.308 0.000 1.146 463 H CB -0.491 29.079 29.762 -0.321 0.000 1.382 463 H HN 0.218 nan 8.280 nan 0.000 0.577 464 K N 0.786 121.138 120.400 -0.079 0.000 3.069 464 K HA -0.178 4.142 4.320 -0.001 0.000 0.267 464 K C 0.361 176.963 176.600 0.005 0.000 1.082 464 K CA 0.931 57.188 56.287 -0.050 0.000 0.782 464 K CB -2.920 29.524 32.500 -0.093 0.000 1.230 464 K HN 0.377 nan 8.250 nan 0.000 0.488 465 L N -0.462 120.796 121.223 0.058 0.000 2.485 465 L HA 0.234 4.573 4.340 -0.001 0.000 0.275 465 L C -1.565 175.376 176.870 0.118 0.000 1.207 465 L CA -1.835 53.067 54.840 0.104 0.000 0.855 465 L CB 0.277 42.483 42.059 0.245 0.000 1.114 465 L HN 0.184 nan 8.230 nan 0.000 0.485 466 P HA 0.025 nan 4.420 nan 0.000 0.269 466 P C 0.254 177.644 177.300 0.150 0.000 1.215 466 P CA -0.112 63.052 63.100 0.108 0.000 0.780 466 P CB 0.779 32.535 31.700 0.093 0.000 0.898 467 A N 2.189 125.071 122.820 0.105 0.000 1.917 467 A HA -0.269 4.050 4.320 -0.001 0.000 0.219 467 A C 2.147 179.797 177.584 0.111 0.000 1.182 467 A CA 2.695 54.790 52.037 0.096 0.000 0.633 467 A CB -2.057 16.982 19.000 0.064 0.000 0.819 467 A HN 0.614 nan 8.150 nan 0.000 0.448 468 D N -1.687 118.785 120.400 0.118 0.000 2.117 468 D HA -0.153 4.487 4.640 -0.001 0.000 0.197 468 D C 1.868 178.266 176.300 0.164 0.000 0.987 468 D CA 1.494 55.566 54.000 0.121 0.000 0.829 468 D CB -0.524 40.344 40.800 0.113 0.000 0.961 468 D HN 0.490 nan 8.370 nan 0.000 0.460 469 F N 0.951 120.945 119.950 0.074 0.000 2.186 469 F HA 0.025 4.551 4.527 -0.001 0.000 0.299 469 F C 2.598 178.476 175.800 0.130 0.000 1.090 469 F CA 1.211 59.266 58.000 0.091 0.000 1.307 469 F CB -0.029 39.015 39.000 0.073 0.000 1.019 469 F HN -0.039 nan 8.300 nan 0.000 0.489 470 R N -0.263 120.328 120.500 0.151 0.000 2.091 470 R HA -0.256 4.084 4.340 -0.001 0.000 0.238 470 R C 2.196 178.556 176.300 0.099 0.000 1.136 470 R CA 1.830 57.993 56.100 0.104 0.000 0.959 470 R CB -0.755 29.629 30.300 0.141 0.000 0.856 470 R HN 0.318 nan 8.270 nan 0.000 0.437 471 Q N 1.334 121.186 119.800 0.086 0.000 2.124 471 Q HA -0.166 4.173 4.340 -0.001 0.000 0.202 471 Q C 1.898 177.982 176.000 0.139 0.000 0.977 471 Q CA 1.743 57.603 55.803 0.095 0.000 0.850 471 Q CB -0.044 28.716 28.738 0.037 0.000 0.901 471 Q HN 0.165 nan 8.270 nan 0.000 0.429 472 K N -0.426 119.986 120.400 0.021 0.000 2.057 472 K HA -0.129 4.191 4.320 -0.001 0.000 0.207 472 K C 1.801 178.409 176.600 0.012 0.000 1.049 472 K CA 1.362 57.641 56.287 -0.014 0.000 0.931 472 K CB -0.110 32.302 32.500 -0.147 0.000 0.714 472 K HN 0.256 nan 8.250 nan 0.000 0.440 473 I N 1.200 121.702 120.570 -0.113 0.000 2.202 473 I HA -0.281 3.889 4.170 -0.001 0.000 0.242 473 I C 2.573 178.986 176.117 0.493 0.000 1.091 473 I CA 1.425 62.803 61.300 0.131 0.000 1.368 473 I CB -1.521 36.496 38.000 0.028 0.000 1.058 473 I HN 0.464 nan 8.210 nan 0.000 0.410 474 H N 1.932 121.209 119.070 0.345 0.000 2.289 474 H HA -0.250 4.306 4.556 -0.001 0.000 0.294 474 H C 1.563 177.017 175.328 0.210 0.000 1.095 474 H CA 2.522 58.716 56.048 0.243 0.000 1.256 474 H CB -0.119 29.744 29.762 0.169 0.000 1.359 474 H HN 0.288 nan 8.280 nan 0.000 0.487 475 D N -0.336 120.310 120.400 0.410 0.000 2.144 475 D HA -0.140 4.500 4.640 -0.001 0.000 0.200 475 D C 2.171 178.686 176.300 0.358 0.000 0.978 475 D CA 1.106 55.338 54.000 0.387 0.000 0.833 475 D CB -0.901 40.160 40.800 0.436 0.000 0.961 475 D HN 0.479 nan 8.370 nan 0.000 0.470 476 Y N 0.434 120.879 120.300 0.240 0.000 2.128 476 Y HA -0.330 4.219 4.550 -0.001 0.000 0.284 476 Y C 2.103 178.088 175.900 0.143 0.000 1.154 476 Y CA 1.634 59.835 58.100 0.168 0.000 1.149 476 Y CB -0.679 37.813 38.460 0.053 0.000 0.976 476 Y HN -0.027 nan 8.280 nan 0.000 0.505 477 Y N 0.916 121.285 120.300 0.115 0.000 2.165 477 Y HA -0.240 4.309 4.550 -0.001 0.000 0.286 477 Y C 2.510 178.477 175.900 0.111 0.000 1.155 477 Y CA 2.043 60.225 58.100 0.137 0.000 1.164 477 Y CB -0.301 38.264 38.460 0.174 0.000 0.978 477 Y HN 0.263 nan 8.280 nan 0.000 0.513 478 E N -1.047 119.221 120.200 0.113 0.000 2.051 478 E HA -0.232 4.118 4.350 -0.001 0.000 0.192 478 E C 1.970 178.484 176.600 -0.143 0.000 0.991 478 E CA 1.284 57.660 56.400 -0.040 0.000 0.799 478 E CB -0.291 29.305 29.700 -0.173 0.000 0.748 478 E HN 0.654 nan 8.360 nan 0.000 0.449 479 H N -0.170 118.781 119.070 -0.199 0.000 2.363 479 H HA -0.025 4.531 4.556 -0.001 0.000 0.301 479 H C 2.381 177.545 175.328 -0.273 0.000 1.074 479 H CA 1.253 57.153 56.048 -0.247 0.000 1.354 479 H CB 0.208 29.807 29.762 -0.272 0.000 1.397 479 H HN -0.050 nan 8.280 nan 0.000 0.516 480 R N 0.570 120.833 120.500 -0.395 0.000 2.073 480 R HA -0.100 4.240 4.340 -0.001 0.000 0.229 480 R C 1.117 177.039 176.300 -0.630 0.000 1.120 480 R CA 1.482 57.160 56.100 -0.704 0.000 0.967 480 R CB -0.351 29.064 30.300 -1.475 0.000 0.862 480 R HN 0.255 nan 8.270 nan 0.000 0.436 481 Y N -0.268 120.010 120.300 -0.037 0.000 2.444 481 Y HA 0.327 4.877 4.550 -0.001 0.000 0.252 481 Y C 0.132 176.008 175.900 -0.040 0.000 1.091 481 Y CA -0.090 58.049 58.100 0.065 0.000 1.276 481 Y CB 0.293 38.901 38.460 0.247 0.000 1.170 481 Y HN 0.038 nan 8.280 nan 0.000 0.517 482 Q N 0.037 119.818 119.800 -0.032 0.000 2.475 482 Q HA -0.254 4.086 4.340 -0.001 0.000 0.280 482 Q C 1.285 177.056 176.000 -0.381 0.000 1.234 482 Q CA 0.692 56.378 55.803 -0.194 0.000 0.873 482 Q CB -1.957 26.706 28.738 -0.126 0.000 1.256 482 Q HN 0.792 nan 8.270 nan 0.000 0.475 483 G N -2.651 105.623 108.800 -0.877 0.000 2.179 483 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.260 483 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.260 483 G C 0.031 174.439 174.900 -0.820 0.000 0.977 483 G CA 0.770 45.008 45.100 -1.437 0.000 0.641 483 G HN 0.875 nan 8.290 nan 0.000 0.533 484 K N -0.427 119.741 120.400 -0.388 0.000 2.422 484 K HA 0.944 5.264 4.320 -0.001 0.000 0.251 484 K C -0.548 175.913 176.600 -0.232 0.000 0.933 484 K CA -0.217 55.908 56.287 -0.270 0.000 0.798 484 K CB 1.545 33.894 32.500 -0.251 0.000 1.238 484 K HN 0.481 nan 8.250 nan 0.000 0.428 485 M N 1.761 121.093 119.600 -0.447 0.000 2.518 485 M HA 0.773 5.253 4.480 -0.001 0.000 0.300 485 M C -1.462 174.424 176.300 -0.690 0.000 1.175 485 M CA -0.758 54.294 55.300 -0.413 0.000 0.890 485 M CB 2.007 34.487 32.600 -0.199 0.000 1.710 485 M HN 0.678 nan 8.290 nan 0.000 0.453 486 F N -0.398 119.584 119.950 0.053 0.000 2.588 486 F HA 0.319 4.846 4.527 -0.001 0.000 0.314 486 F C 0.041 175.863 175.800 0.037 0.000 1.069 486 F CA -0.978 57.048 58.000 0.043 0.000 0.931 486 F CB 1.308 40.338 39.000 0.051 0.000 1.260 486 F HN 0.406 nan 8.300 nan 0.000 0.465 487 D N 1.963 122.494 120.400 0.218 0.000 2.517 487 D HA 0.045 4.684 4.640 -0.001 0.000 0.220 487 D C 0.945 177.330 176.300 0.142 0.000 1.158 487 D CA 0.335 54.418 54.000 0.139 0.000 0.992 487 D CB 0.413 41.266 40.800 0.089 0.000 1.058 487 D HN 0.723 nan 8.370 nan 0.000 0.516 488 E N 1.770 122.065 120.200 0.159 0.000 2.077 488 E HA -0.192 4.158 4.350 -0.001 0.000 0.193 488 E C 0.775 177.417 176.600 0.071 0.000 0.989 488 E CA 1.106 57.572 56.400 0.111 0.000 0.800 488 E CB 0.369 30.145 29.700 0.127 0.000 0.746 488 E HN 0.357 nan 8.360 nan 0.000 0.452 489 D N -0.358 120.087 120.400 0.076 0.000 2.123 489 D HA -0.158 4.482 4.640 -0.001 0.000 0.196 489 D C 1.956 178.282 176.300 0.042 0.000 0.992 489 D CA 1.236 55.269 54.000 0.055 0.000 0.833 489 D CB -0.485 40.349 40.800 0.057 0.000 0.954 489 D HN 0.067 nan 8.370 nan 0.000 0.455 490 S N -0.430 115.298 115.700 0.047 0.000 2.355 490 S HA -0.072 4.397 4.470 -0.001 0.000 0.222 490 S C 2.127 176.745 174.600 0.028 0.000 1.031 490 S CA 0.537 58.759 58.200 0.037 0.000 0.993 490 S CB -0.250 62.975 63.200 0.042 0.000 0.859 490 S HN 0.162 nan 8.310 nan 0.000 0.453 491 I N 1.446 122.036 120.570 0.032 0.000 2.142 491 I HA -0.197 3.973 4.170 -0.001 0.000 0.240 491 I C 2.233 178.348 176.117 -0.003 0.000 1.078 491 I CA 1.269 62.575 61.300 0.010 0.000 1.343 491 I CB -0.399 37.598 38.000 -0.006 0.000 1.046 491 I HN 0.309 nan 8.210 nan 0.000 0.405 492 L N 0.308 121.531 121.223 0.001 0.000 2.083 492 L HA -0.127 4.213 4.340 -0.001 0.000 0.209 492 L C 2.628 179.497 176.870 -0.001 0.000 1.083 492 L CA 1.434 56.270 54.840 -0.005 0.000 0.752 492 L CB -1.171 40.888 42.059 0.001 0.000 0.899 492 L HN 0.345 nan 8.230 nan 0.000 0.433 493 G N -0.454 108.351 108.800 0.008 0.000 2.471 493 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.219 493 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.219 493 G C 1.408 176.310 174.900 0.003 0.000 1.125 493 G CA 0.311 45.416 45.100 0.008 0.000 0.775 493 G HN 0.419 nan 8.290 nan 0.000 0.548 494 E N -0.482 119.718 120.200 0.001 0.000 2.358 494 E HA 0.124 4.474 4.350 -0.001 0.000 0.195 494 E C 1.134 177.729 176.600 -0.008 0.000 1.010 494 E CA -0.233 56.166 56.400 -0.002 0.000 0.856 494 E CB 0.060 29.759 29.700 -0.001 0.000 0.795 494 E HN 0.388 nan 8.360 nan 0.000 0.504 495 L N 0.869 122.085 121.223 -0.012 0.000 2.744 495 L HA 0.205 4.544 4.340 -0.001 0.000 0.218 495 L C 0.796 177.657 176.870 -0.014 0.000 1.190 495 L CA -0.600 54.229 54.840 -0.018 0.000 0.869 495 L CB 0.132 42.176 42.059 -0.025 0.000 1.652 495 L HN 0.110 nan 8.230 nan 0.000 0.519 496 N N -1.705 116.985 118.700 -0.017 0.000 2.619 496 N HA 0.271 5.011 4.740 -0.001 0.000 0.294 496 N C 0.636 176.136 175.510 -0.016 0.000 1.279 496 N CA -0.298 52.743 53.050 -0.014 0.000 0.867 496 N CB 1.627 40.106 38.487 -0.014 0.000 1.329 496 N HN 0.520 nan 8.380 nan 0.000 0.557 497 G N 0.323 109.116 108.800 -0.013 0.000 2.480 497 G HA2 -0.155 3.804 3.960 -0.001 0.000 0.216 497 G HA3 -0.155 3.804 3.960 -0.001 0.000 0.216 497 G C -0.833 174.056 174.900 -0.018 0.000 1.200 497 G CA 1.053 46.145 45.100 -0.013 0.000 0.782 497 G HN 0.496 nan 8.290 nan 0.000 0.554 498 P HA -0.071 nan 4.420 nan 0.000 0.216 498 P C 2.063 179.346 177.300 -0.028 0.000 1.153 498 P CA 0.854 63.942 63.100 -0.021 0.000 0.858 498 P CB -0.132 31.557 31.700 -0.018 0.000 0.789 499 L N -1.318 119.887 121.223 -0.031 0.000 2.056 499 L HA -0.120 4.220 4.340 -0.001 0.000 0.207 499 L C 2.680 179.525 176.870 -0.042 0.000 1.078 499 L CA 1.444 56.260 54.840 -0.041 0.000 0.749 499 L CB -0.630 41.404 42.059 -0.042 0.000 0.901 499 L HN -0.129 nan 8.230 nan 0.000 0.433 500 R N 0.144 120.623 120.500 -0.035 0.000 2.091 500 R HA -0.183 4.157 4.340 -0.001 0.000 0.238 500 R C 2.166 178.443 176.300 -0.039 0.000 1.136 500 R CA 1.568 57.647 56.100 -0.034 0.000 0.959 500 R CB -0.292 29.992 30.300 -0.026 0.000 0.856 500 R HN 0.478 nan 8.270 nan 0.000 0.437 501 E N 0.272 120.448 120.200 -0.039 0.000 2.106 501 E HA -0.161 4.189 4.350 -0.001 0.000 0.192 501 E C 2.426 178.999 176.600 -0.044 0.000 0.984 501 E CA 1.466 57.836 56.400 -0.049 0.000 0.806 501 E CB -0.031 29.643 29.700 -0.043 0.000 0.750 501 E HN 0.372 nan 8.360 nan 0.000 0.458 502 K N 1.253 121.632 120.400 -0.034 0.000 2.057 502 K HA -0.123 4.197 4.320 -0.001 0.000 0.207 502 K C 1.826 178.426 176.600 0.000 0.000 1.049 502 K CA 1.407 57.681 56.287 -0.021 0.000 0.931 502 K CB -0.944 31.533 32.500 -0.038 0.000 0.714 502 K HN 0.067 nan 8.250 nan 0.000 0.440 503 I N 0.060 120.618 120.570 -0.021 0.000 2.179 503 I HA -0.204 3.965 4.170 -0.001 0.000 0.242 503 I C 2.481 178.610 176.117 0.019 0.000 1.088 503 I CA 1.139 62.436 61.300 -0.004 0.000 1.357 503 I CB -0.121 37.855 38.000 -0.040 0.000 1.051 503 I HN 0.220 nan 8.210 nan 0.000 0.409 504 V N 1.225 121.121 119.914 -0.030 0.000 2.407 504 V HA -0.259 3.860 4.120 -0.001 0.000 0.248 504 V C 2.197 178.227 176.094 -0.107 0.000 1.055 504 V CA 2.039 64.295 62.300 -0.073 0.000 1.049 504 V CB -0.593 31.167 31.823 -0.104 0.000 0.662 504 V HN 0.445 nan 8.190 nan 0.000 0.455 505 N N -0.641 118.009 118.700 -0.083 0.000 2.166 505 N HA -0.168 4.572 4.740 -0.001 0.000 0.186 505 N C 1.752 177.229 175.510 -0.055 0.000 1.019 505 N CA 1.925 54.914 53.050 -0.102 0.000 0.856 505 N CB -0.319 38.126 38.487 -0.070 0.000 0.993 505 N HN 0.603 nan 8.380 nan 0.000 0.426 506 F N 2.517 122.399 119.950 -0.113 0.000 2.084 506 F HA -0.048 4.479 4.527 -0.000 0.000 0.296 506 F C 2.008 177.749 175.800 -0.097 0.000 1.111 506 F CA 1.151 59.095 58.000 -0.094 0.000 1.224 506 F CB -0.333 38.619 39.000 -0.081 0.000 0.991 506 F HN -0.049 nan 8.300 nan 0.000 0.471 507 N N -0.297 118.423 118.700 0.033 0.000 2.205 507 N HA -0.174 4.565 4.740 -0.001 0.000 0.186 507 N C 1.369 176.785 175.510 -0.156 0.000 1.015 507 N CA 1.543 54.559 53.050 -0.055 0.000 0.862 507 N CB -0.857 37.627 38.487 -0.004 0.000 0.986 507 N HN 0.294 nan 8.380 nan 0.000 0.429 508 C N 0.231 119.405 119.300 -0.211 0.000 2.780 508 C HA 0.327 4.787 4.460 -0.001 0.000 0.287 508 C C 2.019 176.862 174.990 -0.246 0.000 1.288 508 C CA -0.925 57.928 59.018 -0.276 0.000 1.713 508 C CB -0.872 26.597 27.740 -0.452 0.000 1.955 508 C HN 0.357 nan 8.230 nan 0.000 0.613 509 R N 2.025 122.369 120.500 -0.260 0.000 2.112 509 R HA -0.212 4.127 4.340 -0.001 0.000 0.242 509 R C 2.542 178.754 176.300 -0.147 0.000 1.137 509 R CA 2.466 58.428 56.100 -0.229 0.000 0.944 509 R CB -0.264 29.836 30.300 -0.334 0.000 0.857 509 R HN 0.603 nan 8.270 nan 0.000 0.435 510 K N 1.007 121.329 120.400 -0.129 0.000 2.025 510 K HA -0.091 4.228 4.320 -0.001 0.000 0.207 510 K C 1.967 178.573 176.600 0.009 0.000 1.049 510 K CA 1.471 57.728 56.287 -0.051 0.000 0.933 510 K CB -1.050 31.427 32.500 -0.038 0.000 0.714 510 K HN 0.152 nan 8.250 nan 0.000 0.438 511 L N 0.754 121.984 121.223 0.012 0.000 2.013 511 L HA -0.159 4.181 4.340 -0.001 0.000 0.212 511 L C 2.504 179.430 176.870 0.093 0.000 1.073 511 L CA 1.809 56.694 54.840 0.074 0.000 0.753 511 L CB -0.353 41.708 42.059 0.004 0.000 0.890 511 L HN 0.213 nan 8.230 nan 0.000 0.432 512 V N -0.046 119.861 119.914 -0.012 0.000 2.343 512 V HA -0.314 3.805 4.120 -0.001 0.000 0.247 512 V C 2.783 178.942 176.094 0.108 0.000 1.051 512 V CA 1.703 64.030 62.300 0.045 0.000 1.036 512 V CB -1.336 30.419 31.823 -0.113 0.000 0.654 512 V HN 0.640 nan 8.190 nan 0.000 0.451 513 A N -0.530 122.317 122.820 0.045 0.000 1.940 513 A HA -0.221 4.098 4.320 -0.001 0.000 0.219 513 A C 2.477 180.104 177.584 0.071 0.000 1.176 513 A CA 2.227 54.291 52.037 0.044 0.000 0.631 513 A CB -0.695 18.312 19.000 0.012 0.000 0.814 513 A HN 0.508 nan 8.150 nan 0.000 0.446 514 S N -0.760 114.996 115.700 0.094 0.000 2.382 514 S HA -0.001 4.468 4.470 -0.001 0.000 0.228 514 S C 0.820 175.486 174.600 0.111 0.000 1.027 514 S CA 1.029 59.293 58.200 0.107 0.000 0.991 514 S CB -0.250 63.034 63.200 0.140 0.000 0.823 514 S HN 0.565 nan 8.310 nan 0.000 0.469 515 M N 0.782 120.470 119.600 0.146 0.000 2.167 515 M HA 0.293 4.772 4.480 -0.001 0.000 0.333 515 M C -2.255 174.089 176.300 0.072 0.000 1.030 515 M CA -2.317 53.052 55.300 0.115 0.000 0.963 515 M CB 1.959 34.653 32.600 0.157 0.000 1.589 515 M HN -0.165 nan 8.290 nan 0.000 0.431 516 P HA -0.181 nan 4.420 nan 0.000 0.218 516 P C 1.413 178.703 177.300 -0.016 0.000 1.146 516 P CA 0.862 63.968 63.100 0.010 0.000 0.813 516 P CB 0.079 31.771 31.700 -0.012 0.000 0.778 517 L N -1.652 119.523 121.223 -0.080 0.000 2.021 517 L HA -0.209 4.131 4.340 -0.001 0.000 0.215 517 L C 1.903 178.709 176.870 -0.106 0.000 1.074 517 L CA 2.249 56.966 54.840 -0.206 0.000 0.760 517 L CB -1.135 40.678 42.059 -0.410 0.000 0.889 517 L HN -0.130 nan 8.230 nan 0.000 0.433 518 F N -0.830 119.180 119.950 0.100 0.000 2.383 518 F HA 0.298 4.824 4.527 -0.000 0.000 0.287 518 F C 2.475 178.299 175.800 0.039 0.000 1.069 518 F CA 0.543 58.585 58.000 0.071 0.000 1.402 518 F CB -1.482 37.506 39.000 -0.020 0.000 1.116 518 F HN 0.106 nan 8.300 nan 0.000 0.549 519 A N 0.424 123.367 122.820 0.205 0.000 1.940 519 A HA -0.234 4.086 4.320 -0.001 0.000 0.219 519 A C 1.567 179.199 177.584 0.081 0.000 1.176 519 A CA 2.239 54.344 52.037 0.113 0.000 0.631 519 A CB -1.137 17.911 19.000 0.080 0.000 0.814 519 A HN 0.526 nan 8.150 nan 0.000 0.446 520 N N -0.994 117.749 118.700 0.071 0.000 2.230 520 N HA 0.429 5.169 4.740 -0.001 0.000 0.202 520 N C 0.175 175.711 175.510 0.044 0.000 1.119 520 N CA 0.212 53.287 53.050 0.042 0.000 0.851 520 N CB 0.461 38.958 38.487 0.016 0.000 0.990 520 N HN 0.494 nan 8.380 nan 0.000 0.497 521 A N 0.292 123.166 122.820 0.090 0.000 2.256 521 A HA 0.231 4.550 4.320 -0.001 0.000 0.318 521 A C -0.247 177.398 177.584 0.100 0.000 1.103 521 A CA -0.559 51.536 52.037 0.096 0.000 0.860 521 A CB 0.386 19.534 19.000 0.245 0.000 1.182 521 A HN 0.135 nan 8.150 nan 0.000 0.501 522 D N 0.475 120.925 120.400 0.085 0.000 2.520 522 D HA 0.067 4.707 4.640 -0.001 0.000 0.243 522 D C -1.549 174.804 176.300 0.088 0.000 1.160 522 D CA -1.156 52.900 54.000 0.093 0.000 0.877 522 D CB 0.833 41.711 40.800 0.131 0.000 1.150 522 D HN 0.075 nan 8.370 nan 0.000 0.494 523 P HA -0.112 nan 4.420 nan 0.000 0.219 523 P C 0.619 177.908 177.300 -0.020 0.000 1.146 523 P CA 1.191 64.299 63.100 0.013 0.000 0.808 523 P CB 0.141 31.848 31.700 0.011 0.000 0.779 524 N N -1.654 117.061 118.700 0.026 0.000 2.244 524 N HA -0.137 4.603 4.740 -0.001 0.000 0.183 524 N C 1.505 176.933 175.510 -0.136 0.000 1.016 524 N CA 0.361 53.436 53.050 0.043 0.000 0.866 524 N CB -0.541 38.071 38.487 0.208 0.000 0.980 524 N HN 0.082 nan 8.380 nan 0.000 0.430 525 F N 1.979 121.575 119.950 -0.590 0.000 2.102 525 F HA -0.135 4.391 4.527 -0.001 0.000 0.298 525 F C 1.980 177.545 175.800 -0.392 0.000 1.105 525 F CA 0.980 58.369 58.000 -1.019 0.000 1.239 525 F CB -0.549 37.881 39.000 -0.950 0.000 0.991 525 F HN -0.241 nan 8.300 nan 0.000 0.474 526 V N 0.322 119.997 119.914 -0.398 0.000 2.287 526 V HA -0.353 3.766 4.120 -0.001 0.000 0.248 526 V C 2.377 178.154 176.094 -0.528 0.000 1.053 526 V CA 2.515 64.521 62.300 -0.490 0.000 1.027 526 V CB -1.362 30.324 31.823 -0.229 0.000 0.646 526 V HN 0.470 nan 8.190 nan 0.000 0.447 527 T N 0.337 114.692 114.554 -0.332 0.000 2.720 527 T HA -0.178 4.172 4.350 -0.001 0.000 0.268 527 T C 2.066 176.611 174.700 -0.259 0.000 1.037 527 T CA 1.646 63.591 62.100 -0.258 0.000 1.144 527 T CB -0.471 68.313 68.868 -0.140 0.000 0.864 527 T HN 0.588 nan 8.240 nan 0.000 0.444 528 A N 1.172 123.840 122.820 -0.254 0.000 1.877 528 A HA -0.083 4.237 4.320 -0.001 0.000 0.216 528 A C 2.319 179.755 177.584 -0.246 0.000 1.186 528 A CA 1.949 53.885 52.037 -0.169 0.000 0.620 528 A CB -0.707 18.270 19.000 -0.039 0.000 0.822 528 A HN 0.502 nan 8.150 nan 0.000 0.443 529 M N -0.523 118.805 119.600 -0.454 0.000 2.099 529 M HA -0.031 4.449 4.480 -0.001 0.000 0.262 529 M C 1.910 177.986 176.300 -0.373 0.000 1.067 529 M CA 1.468 56.529 55.300 -0.398 0.000 1.124 529 M CB -0.285 32.018 32.600 -0.494 0.000 1.353 529 M HN 0.398 nan 8.290 nan 0.000 0.410 530 L N -0.723 120.192 121.223 -0.512 0.000 2.079 530 L HA -0.235 4.104 4.340 -0.001 0.000 0.210 530 L C 2.258 178.970 176.870 -0.262 0.000 1.081 530 L CA 1.641 56.198 54.840 -0.472 0.000 0.752 530 L CB -1.308 40.447 42.059 -0.507 0.000 0.896 530 L HN 0.350 nan 8.230 nan 0.000 0.433 531 T N -0.683 113.751 114.554 -0.200 0.000 2.849 531 T HA -0.140 4.209 4.350 -0.001 0.000 0.270 531 T C 1.811 176.476 174.700 -0.058 0.000 1.066 531 T CA 1.045 63.081 62.100 -0.106 0.000 1.130 531 T CB -0.048 68.770 68.868 -0.084 0.000 0.864 531 T HN 0.173 nan 8.240 nan 0.000 0.481 532 K N 0.607 120.968 120.400 -0.065 0.000 2.400 532 K HA 0.237 4.556 4.320 -0.001 0.000 0.194 532 K C 0.755 177.371 176.600 0.028 0.000 1.033 532 K CA 0.043 56.324 56.287 -0.009 0.000 1.021 532 K CB -0.194 32.306 32.500 -0.000 0.000 0.808 532 K HN 0.390 nan 8.250 nan 0.000 0.505 533 L N 1.958 123.188 121.223 0.012 0.000 2.426 533 L HA 0.109 4.449 4.340 -0.001 0.000 0.271 533 L C 0.620 177.619 176.870 0.215 0.000 1.169 533 L CA -0.042 54.870 54.840 0.119 0.000 0.836 533 L CB 0.194 42.291 42.059 0.064 0.000 1.112 533 L HN -0.020 nan 8.230 nan 0.000 0.465 534 K N 3.581 124.136 120.400 0.259 0.000 2.307 534 K HA 0.378 4.697 4.320 -0.001 0.000 0.263 534 K C -0.986 175.780 176.600 0.278 0.000 0.973 534 K CA -0.627 55.803 56.287 0.239 0.000 0.846 534 K CB 1.262 33.851 32.500 0.149 0.000 1.100 534 K HN 0.384 nan 8.250 nan 0.000 0.438 535 F N 2.467 122.462 119.950 0.075 0.000 2.495 535 F HA 0.350 4.876 4.527 -0.001 0.000 0.365 535 F C 0.268 176.020 175.800 -0.080 0.000 1.090 535 F CA -0.030 57.866 58.000 -0.174 0.000 1.235 535 F CB 0.713 39.584 39.000 -0.215 0.000 1.119 535 F HN 0.688 nan 8.300 nan 0.000 0.562 536 E N 4.123 123.843 120.200 -0.800 0.000 2.314 536 E HA 0.480 4.829 4.350 -0.001 0.000 0.272 536 E C -1.547 174.619 176.600 -0.724 0.000 0.884 536 E CA -1.041 55.031 56.400 -0.546 0.000 0.753 536 E CB 2.711 32.361 29.700 -0.083 0.000 1.213 536 E HN 0.318 nan 8.360 nan 0.000 0.432 537 V N 3.226 122.804 119.914 -0.561 0.000 2.495 537 V HA 0.473 4.593 4.120 -0.001 0.000 0.298 537 V C -0.999 174.919 176.094 -0.293 0.000 1.031 537 V CA -0.567 61.545 62.300 -0.314 0.000 0.871 537 V CB 0.734 32.403 31.823 -0.256 0.000 0.988 537 V HN 0.511 nan 8.190 nan 0.000 0.432 538 F N 2.204 122.132 119.950 -0.037 0.000 2.538 538 F HA 0.598 5.125 4.527 -0.001 0.000 0.325 538 F C 0.454 176.121 175.800 -0.221 0.000 1.066 538 F CA -0.621 57.331 58.000 -0.080 0.000 0.946 538 F CB 1.795 40.727 39.000 -0.113 0.000 1.199 538 F HN 0.374 nan 8.300 nan 0.000 0.473 539 Q N 2.140 121.851 119.800 -0.149 0.000 2.215 539 Q HA 0.399 4.738 4.340 -0.001 0.000 0.256 539 Q C -2.512 173.255 176.000 -0.387 0.000 0.972 539 Q CA -2.189 53.262 55.803 -0.587 0.000 0.889 539 Q CB 1.310 29.782 28.738 -0.443 0.000 1.281 539 Q HN 0.208 nan 8.270 nan 0.000 0.456 540 P HA -0.063 nan 4.420 nan 0.000 0.262 540 P C 0.400 177.599 177.300 -0.169 0.000 1.182 540 P CA 1.203 64.157 63.100 -0.244 0.000 0.761 540 P CB 0.348 31.941 31.700 -0.180 0.000 0.795 541 G N 2.120 110.819 108.800 -0.168 0.000 2.217 541 G HA2 -0.198 3.762 3.960 -0.001 0.000 0.246 541 G HA3 -0.198 3.762 3.960 -0.001 0.000 0.246 541 G C -0.036 174.756 174.900 -0.180 0.000 0.990 541 G CA -0.339 44.663 45.100 -0.164 0.000 0.627 541 G HN 0.493 nan 8.290 nan 0.000 0.522 542 D N 0.236 120.563 120.400 -0.121 0.000 2.455 542 D HA 0.320 4.960 4.640 -0.001 0.000 0.241 542 D C 0.240 176.442 176.300 -0.163 0.000 1.138 542 D CA 0.291 54.279 54.000 -0.019 0.000 0.877 542 D CB 0.164 41.047 40.800 0.137 0.000 1.187 542 D HN 0.302 nan 8.370 nan 0.000 0.451 543 Y N 2.080 122.356 120.300 -0.040 0.000 2.539 543 Y HA 0.116 4.665 4.550 -0.001 0.000 0.352 543 Y C 1.502 177.329 175.900 -0.122 0.000 1.004 543 Y CA -0.373 57.674 58.100 -0.089 0.000 1.278 543 Y CB 0.241 38.670 38.460 -0.051 0.000 1.136 543 Y HN 0.345 nan 8.280 nan 0.000 0.528 544 I N 2.651 123.078 120.570 -0.237 0.000 2.333 544 I HA -0.107 4.063 4.170 -0.001 0.000 0.246 544 I C 0.397 176.407 176.117 -0.178 0.000 1.106 544 I CA 1.122 62.129 61.300 -0.488 0.000 1.411 544 I CB 0.139 37.587 38.000 -0.920 0.000 1.082 544 I HN 0.390 nan 8.210 nan 0.000 0.420 545 I N 0.227 120.751 120.570 -0.077 0.000 2.545 545 I HA 0.337 4.506 4.170 -0.001 0.000 0.292 545 I C -0.439 175.731 176.117 0.089 0.000 1.040 545 I CA -0.611 60.718 61.300 0.048 0.000 1.068 545 I CB 2.153 40.203 38.000 0.083 0.000 1.251 545 I HN -0.040 nan 8.210 nan 0.000 0.424 546 R N 3.903 124.450 120.500 0.080 0.000 2.338 546 R HA 0.308 4.648 4.340 -0.001 0.000 0.317 546 R C -0.423 175.895 176.300 0.030 0.000 0.968 546 R CA -0.779 55.352 56.100 0.052 0.000 0.849 546 R CB 1.822 32.110 30.300 -0.020 0.000 1.128 546 R HN 0.557 nan 8.270 nan 0.000 0.448 547 E N 0.993 121.208 120.200 0.025 0.000 2.481 547 E HA -0.027 4.323 4.350 -0.001 0.000 0.263 547 E C 0.717 177.319 176.600 0.003 0.000 0.992 547 E CA 1.339 57.748 56.400 0.014 0.000 0.938 547 E CB 0.362 30.067 29.700 0.010 0.000 0.933 547 E HN 0.793 nan 8.360 nan 0.000 0.453 548 G N 2.920 111.724 108.800 0.006 0.000 2.225 548 G HA2 -0.324 3.636 3.960 -0.001 0.000 0.254 548 G HA3 -0.324 3.636 3.960 -0.001 0.000 0.254 548 G C 0.405 175.307 174.900 0.003 0.000 0.988 548 G CA 0.595 45.696 45.100 0.002 0.000 0.625 548 G HN 0.843 nan 8.290 nan 0.000 0.527 549 T N -0.784 113.774 114.554 0.008 0.000 2.849 549 T HA 0.656 5.005 4.350 -0.001 0.000 0.284 549 T C 0.739 175.448 174.700 0.016 0.000 1.004 549 T CA -0.577 61.529 62.100 0.011 0.000 1.021 549 T CB 1.580 70.458 68.868 0.016 0.000 1.013 549 T HN 0.496 nan 8.240 nan 0.000 0.527 550 I N 1.861 122.440 120.570 0.015 0.000 2.436 550 I HA 0.337 4.507 4.170 -0.001 0.000 0.289 550 I C 1.231 177.358 176.117 0.018 0.000 1.083 550 I CA -0.198 61.110 61.300 0.013 0.000 1.372 550 I CB 0.274 38.280 38.000 0.010 0.000 1.408 550 I HN 0.886 nan 8.210 nan 0.000 0.516 551 G N 5.290 114.097 108.800 0.012 0.000 2.338 551 G HA2 0.396 4.356 3.960 -0.001 0.000 0.298 551 G HA3 0.396 4.356 3.960 -0.001 0.000 0.298 551 G C 0.231 175.121 174.900 -0.017 0.000 1.140 551 G CA -0.439 44.667 45.100 0.011 0.000 0.860 551 G HN 0.721 nan 8.290 nan 0.000 0.470 552 K N 0.936 121.323 120.400 -0.021 0.000 2.520 552 K HA 0.171 4.491 4.320 -0.001 0.000 0.206 552 K C -0.019 176.525 176.600 -0.092 0.000 1.122 552 K CA 0.056 56.315 56.287 -0.046 0.000 1.045 552 K CB 0.931 33.423 32.500 -0.014 0.000 0.932 552 K HN 0.377 nan 8.250 nan 0.000 0.571 553 K N 1.318 121.639 120.400 -0.132 0.000 2.527 553 K HA 0.439 4.758 4.320 -0.001 0.000 0.260 553 K C -0.868 175.505 176.600 -0.378 0.000 0.937 553 K CA -0.648 55.479 56.287 -0.267 0.000 0.826 553 K CB 2.371 34.682 32.500 -0.315 0.000 1.359 553 K HN -0.030 nan 8.250 nan 0.000 0.434 554 M N -0.255 119.028 119.600 -0.528 0.000 2.777 554 M HA 0.602 5.081 4.480 -0.001 0.000 0.307 554 M C -1.445 174.331 176.300 -0.875 0.000 1.228 554 M CA -0.656 54.291 55.300 -0.590 0.000 0.871 554 M CB 1.398 33.659 32.600 -0.566 0.000 1.721 554 M HN 0.483 nan 8.290 nan 0.000 0.487 555 Y N 0.015 119.883 120.300 -0.721 0.000 2.442 555 Y HA 0.631 5.180 4.550 -0.001 0.000 0.344 555 Y C -1.519 173.955 175.900 -0.709 0.000 0.976 555 Y CA -0.555 57.149 58.100 -0.660 0.000 1.040 555 Y CB 1.979 39.847 38.460 -0.986 0.000 1.228 555 Y HN 0.540 nan 8.280 nan 0.000 0.451 556 F N 3.382 123.411 119.950 0.132 0.000 2.427 556 F HA 0.528 5.055 4.527 -0.001 0.000 0.346 556 F C -0.078 175.914 175.800 0.320 0.000 1.120 556 F CA -0.834 57.330 58.000 0.274 0.000 1.033 556 F CB 1.027 40.242 39.000 0.358 0.000 1.126 556 F HN 0.225 nan 8.300 nan 0.000 0.462 557 I N 3.594 124.431 120.570 0.444 0.000 2.322 557 I HA 0.089 4.259 4.170 -0.001 0.000 0.292 557 I C 1.133 177.488 176.117 0.397 0.000 1.060 557 I CA 0.092 61.620 61.300 0.380 0.000 1.309 557 I CB 1.249 39.432 38.000 0.306 0.000 1.415 557 I HN 0.799 nan 8.210 nan 0.000 0.492 558 Q N 4.813 124.875 119.800 0.437 0.000 2.033 558 Q HA -0.084 4.256 4.340 -0.001 0.000 0.196 558 Q C -0.140 176.092 176.000 0.386 0.000 0.970 558 Q CA 1.318 57.379 55.803 0.430 0.000 0.828 558 Q CB 0.442 29.497 28.738 0.529 0.000 0.895 558 Q HN 0.688 nan 8.270 nan 0.000 0.440 559 H N -1.820 117.388 119.070 0.229 0.000 3.026 559 H HA 0.527 5.083 4.556 -0.001 0.000 0.352 559 H C -0.926 174.500 175.328 0.165 0.000 1.090 559 H CA 0.526 56.679 56.048 0.175 0.000 1.268 559 H CB 1.827 31.683 29.762 0.157 0.000 1.816 559 H HN 0.457 nan 8.280 nan 0.000 0.518 560 G N 1.304 109.923 108.800 -0.303 0.000 2.351 560 G HA2 0.284 4.244 3.960 -0.001 0.000 0.353 560 G HA3 0.284 4.244 3.960 -0.001 0.000 0.353 560 G C -2.089 172.746 174.900 -0.108 0.000 1.358 560 G CA -0.344 44.645 45.100 -0.184 0.000 0.995 560 G HN 0.629 nan 8.290 nan 0.000 0.611 561 V N 0.264 120.124 119.914 -0.089 0.000 2.540 561 V HA 0.780 4.899 4.120 -0.001 0.000 0.302 561 V C 0.574 176.598 176.094 -0.116 0.000 1.035 561 V CA -0.255 61.994 62.300 -0.085 0.000 0.873 561 V CB 1.300 33.073 31.823 -0.083 0.000 0.992 561 V HN 1.728 nan 8.190 nan 0.000 0.428 562 V N 1.639 121.460 119.914 -0.156 0.000 2.815 562 V HA 0.811 4.930 4.120 -0.001 0.000 0.314 562 V C -0.128 175.806 176.094 -0.266 0.000 1.064 562 V CA -0.443 61.696 62.300 -0.268 0.000 0.952 562 V CB 2.158 33.704 31.823 -0.461 0.000 1.020 562 V HN 0.716 nan 8.190 nan 0.000 0.439 563 S N 2.191 117.719 115.700 -0.288 0.000 2.437 563 S HA 0.671 5.141 4.470 -0.001 0.000 0.305 563 S C -0.368 174.063 174.600 -0.282 0.000 1.109 563 S CA -0.490 57.565 58.200 -0.242 0.000 1.099 563 S CB 1.403 64.483 63.200 -0.200 0.000 1.004 563 S HN 0.766 nan 8.310 nan 0.000 0.475 564 V N 3.682 123.456 119.914 -0.235 0.000 2.370 564 V HA 0.738 4.858 4.120 -0.001 0.000 0.279 564 V C 0.148 176.163 176.094 -0.131 0.000 1.029 564 V CA -0.528 61.648 62.300 -0.208 0.000 0.870 564 V CB 0.718 32.431 31.823 -0.183 0.000 0.984 564 V HN 0.786 nan 8.190 nan 0.000 0.451 565 L N 3.572 124.731 121.223 -0.106 0.000 2.406 565 L HA 0.851 5.191 4.340 -0.001 0.000 0.270 565 L C 0.107 176.955 176.870 -0.037 0.000 0.982 565 L CA -0.503 54.298 54.840 -0.064 0.000 0.843 565 L CB 1.329 43.354 42.059 -0.056 0.000 1.225 565 L HN 0.701 nan 8.230 nan 0.000 0.412 566 T N 2.681 117.217 114.554 -0.030 0.000 2.744 566 T HA 0.585 4.935 4.350 -0.001 0.000 0.291 566 T C 0.803 175.496 174.700 -0.012 0.000 0.957 566 T CA 0.240 62.330 62.100 -0.017 0.000 1.002 566 T CB 0.855 69.713 68.868 -0.015 0.000 0.919 566 T HN 1.267 nan 8.240 nan 0.000 0.468 567 K N 1.513 121.909 120.400 -0.006 0.000 2.504 567 K HA 0.400 4.720 4.320 -0.001 0.000 0.278 567 K C 1.528 178.124 176.600 -0.007 0.000 1.025 567 K CA 0.305 56.589 56.287 -0.004 0.000 1.093 567 K CB -1.170 31.328 32.500 -0.002 0.000 0.873 567 K HN 1.323 nan 8.250 nan 0.000 0.483 568 G N -0.604 108.191 108.800 -0.008 0.000 2.217 568 G HA2 -0.139 3.821 3.960 -0.001 0.000 0.246 568 G HA3 -0.139 3.821 3.960 -0.001 0.000 0.246 568 G C 0.568 175.462 174.900 -0.011 0.000 0.990 568 G CA 1.265 46.360 45.100 -0.009 0.000 0.627 568 G HN 1.774 nan 8.290 nan 0.000 0.522 569 N N -0.096 118.596 118.700 -0.013 0.000 2.530 569 N HA 0.935 5.675 4.740 -0.001 0.000 0.283 569 N C 0.194 175.691 175.510 -0.021 0.000 1.238 569 N CA 0.930 53.970 53.050 -0.016 0.000 0.971 569 N CB 0.414 38.891 38.487 -0.017 0.000 1.195 569 N HN 1.435 nan 8.380 nan 0.000 0.583 570 K N 0.279 120.665 120.400 -0.023 0.000 2.218 570 K HA 0.404 4.723 4.320 -0.001 0.000 0.276 570 K C 0.198 176.776 176.600 -0.037 0.000 1.022 570 K CA -0.385 55.886 56.287 -0.027 0.000 0.946 570 K CB 0.113 nan 32.500 nan 0.000 1.000 570 K HN 0.881 nan 8.250 nan 0.000 0.468 571 E N 2.003 122.177 120.200 -0.043 0.000 2.392 571 E HA 0.169 4.518 4.350 -0.001 0.000 0.264 571 E C -0.643 175.920 176.600 -0.062 0.000 1.024 571 E CA -0.197 56.168 56.400 -0.059 0.000 0.903 571 E CB 0.414 30.076 29.700 -0.064 0.000 0.963 571 E HN 0.488 nan 8.360 nan 0.000 0.432 572 M N 3.259 122.813 119.600 -0.077 0.000 2.530 572 M HA 0.393 4.873 4.480 -0.001 0.000 0.307 572 M C -0.614 175.626 176.300 -0.101 0.000 1.161 572 M CA -0.662 54.592 55.300 -0.076 0.000 0.903 572 M CB 1.981 34.540 32.600 -0.068 0.000 1.711 572 M HN 0.374 nan 8.290 nan 0.000 0.451 573 K N 2.152 122.499 120.400 -0.089 0.000 2.203 573 K HA 0.881 5.200 4.320 -0.001 0.000 0.251 573 K C -1.196 175.351 176.600 -0.089 0.000 0.944 573 K CA -0.716 55.510 56.287 -0.103 0.000 0.829 573 K CB 2.471 34.920 32.500 -0.085 0.000 1.125 573 K HN 0.567 nan 8.250 nan 0.000 0.430 574 L N 0.979 122.142 121.223 -0.101 0.000 2.388 574 L HA 0.487 4.826 4.340 -0.001 0.000 0.264 574 L C -0.138 176.718 176.870 -0.023 0.000 0.998 574 L CA -0.535 54.275 54.840 -0.050 0.000 0.817 574 L CB 2.186 44.227 42.059 -0.029 0.000 1.338 574 L HN 0.865 nan 8.230 nan 0.000 0.414 575 S N -1.305 114.405 115.700 0.017 0.000 2.998 575 S HA 0.461 4.930 4.470 -0.001 0.000 0.321 575 S C -1.362 173.288 174.600 0.082 0.000 1.171 575 S CA -1.087 57.130 58.200 0.028 0.000 0.882 575 S CB 1.062 64.258 63.200 -0.006 0.000 1.301 575 S HN 0.498 nan 8.310 nan 0.000 0.629 576 D N 1.155 121.607 120.400 0.087 0.000 2.658 576 D HA 0.402 5.042 4.640 -0.001 0.000 0.230 576 D C 1.373 177.762 176.300 0.149 0.000 1.118 576 D CA 2.368 56.459 54.000 0.151 0.000 0.848 576 D CB -0.438 40.466 40.800 0.174 0.000 1.160 576 D HN 1.317 nan 8.370 nan 0.000 0.497 577 G N 1.275 110.194 108.800 0.198 0.000 2.176 577 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.253 577 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.253 577 G C 0.443 175.437 174.900 0.158 0.000 0.979 577 G CA 0.321 45.534 45.100 0.189 0.000 0.641 577 G HN 0.559 nan 8.290 nan 0.000 0.530 578 S N -0.509 115.281 115.700 0.150 0.000 2.690 578 S HA 0.846 5.316 4.470 -0.001 0.000 0.291 578 S C -0.365 174.343 174.600 0.180 0.000 1.138 578 S CA -0.121 58.117 58.200 0.063 0.000 1.013 578 S CB 1.294 64.514 63.200 0.033 0.000 1.053 578 S HN 1.004 nan 8.310 nan 0.000 0.539 579 Y N -0.296 120.063 120.300 0.098 0.000 2.605 579 Y HA 0.882 5.431 4.550 -0.001 0.000 0.343 579 Y C -0.965 174.952 175.900 0.028 0.000 1.036 579 Y CA -2.131 55.917 58.100 -0.086 0.000 1.065 579 Y CB 0.621 38.833 38.460 -0.413 0.000 1.288 579 Y HN 0.665 nan 8.280 nan 0.000 0.481 580 F N -2.085 117.971 119.950 0.176 0.000 2.686 580 F HA 0.773 5.299 4.527 -0.001 0.000 0.311 580 F C 0.398 176.253 175.800 0.091 0.000 1.128 580 F CA -1.237 56.833 58.000 0.116 0.000 0.946 580 F CB 1.677 40.696 39.000 0.030 0.000 1.336 580 F HN 1.095 nan 8.300 nan 0.000 0.457 581 G N 0.525 109.486 108.800 0.269 0.000 2.157 581 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.239 581 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.239 581 G C 0.792 175.656 174.900 -0.059 0.000 0.982 581 G CA 0.348 45.522 45.100 0.124 0.000 0.650 581 G HN 1.116 nan 8.290 nan 0.000 0.527 582 E N 0.968 121.146 120.200 -0.037 0.000 2.204 582 E HA -0.037 4.313 4.350 -0.001 0.000 0.194 582 E C 2.443 178.982 176.600 -0.102 0.000 0.989 582 E CA 1.080 57.393 56.400 -0.145 0.000 0.824 582 E CB -0.386 29.358 29.700 0.074 0.000 0.756 582 E HN 0.618 nan 8.360 nan 0.000 0.477 583 I N 0.961 121.530 120.570 -0.002 0.000 2.179 583 I HA -0.291 3.879 4.170 -0.001 0.000 0.242 583 I C 2.502 178.603 176.117 -0.026 0.000 1.088 583 I CA 1.305 62.613 61.300 0.012 0.000 1.357 583 I CB -0.483 37.539 38.000 0.038 0.000 1.051 583 I HN 0.172 nan 8.210 nan 0.000 0.409 584 C N 0.376 119.650 119.300 -0.043 0.000 2.432 584 C HA -0.067 4.393 4.460 -0.001 0.000 0.280 584 C C 2.626 177.556 174.990 -0.100 0.000 1.353 584 C CA 0.200 59.188 59.018 -0.050 0.000 1.766 584 C CB -0.906 26.817 27.740 -0.030 0.000 1.924 584 C HN 0.424 nan 8.230 nan 0.000 0.509 585 L N 0.135 121.231 121.223 -0.212 0.000 2.201 585 L HA -0.073 4.266 4.340 -0.001 0.000 0.212 585 L C 2.253 179.026 176.870 -0.162 0.000 1.105 585 L CA 1.706 56.345 54.840 -0.334 0.000 0.775 585 L CB -0.530 41.007 42.059 -0.869 0.000 0.913 585 L HN 0.336 nan 8.230 nan 0.000 0.440 586 L N -1.905 119.264 121.223 -0.090 0.000 2.168 586 L HA -0.049 4.291 4.340 -0.001 0.000 0.203 586 L C 2.384 179.276 176.870 0.037 0.000 1.078 586 L CA 1.310 56.173 54.840 0.039 0.000 0.780 586 L CB -0.709 41.394 42.059 0.074 0.000 0.939 586 L HN 0.359 nan 8.230 nan 0.000 0.451 587 T N -3.764 110.798 114.554 0.014 0.000 3.035 587 T HA 0.017 4.366 4.350 -0.001 0.000 0.259 587 T C 1.161 175.869 174.700 0.013 0.000 1.078 587 T CA -0.144 61.967 62.100 0.018 0.000 1.132 587 T CB -0.004 68.874 68.868 0.016 0.000 0.900 587 T HN 0.230 nan 8.240 nan 0.000 0.480 588 R N 0.789 121.290 120.500 0.002 0.000 3.758 588 R HA -0.128 4.212 4.340 -0.001 0.000 0.299 588 R C 0.828 177.130 176.300 0.004 0.000 1.182 588 R CA 0.242 56.343 56.100 0.001 0.000 0.809 588 R CB -2.249 28.058 30.300 0.011 0.000 1.249 588 R HN 0.666 nan 8.270 nan 0.000 0.497 589 G N 0.109 108.911 108.800 0.003 0.000 2.849 589 G HA2 0.539 4.499 3.960 -0.001 0.000 0.174 589 G HA3 0.539 4.499 3.960 -0.001 0.000 0.174 589 G C -0.313 174.590 174.900 0.006 0.000 1.370 589 G CA -0.695 44.409 45.100 0.006 0.000 1.040 589 G HN 0.079 nan 8.290 nan 0.000 0.582 590 R N -0.182 120.323 120.500 0.008 0.000 2.668 590 R HA 0.404 4.743 4.340 -0.001 0.000 0.279 590 R C -0.261 176.047 176.300 0.014 0.000 0.976 590 R CA -0.893 55.213 56.100 0.010 0.000 0.978 590 R CB 1.273 31.578 30.300 0.008 0.000 1.133 590 R HN 0.244 nan 8.270 nan 0.000 0.484 591 R N 1.167 121.679 120.500 0.019 0.000 2.538 591 R HA -0.036 4.303 4.340 -0.001 0.000 0.282 591 R C 0.990 177.302 176.300 0.021 0.000 1.009 591 R CA 0.381 56.497 56.100 0.027 0.000 1.063 591 R CB 0.202 30.524 30.300 0.038 0.000 0.945 591 R HN 0.843 nan 8.270 nan 0.000 0.414 592 T N -1.424 113.144 114.554 0.023 0.000 3.113 592 T HA 0.328 4.678 4.350 -0.001 0.000 0.256 592 T C 0.625 175.329 174.700 0.008 0.000 1.131 592 T CA 0.412 62.521 62.100 0.015 0.000 1.074 592 T CB 0.320 69.198 68.868 0.018 0.000 0.944 592 T HN 0.630 nan 8.240 nan 0.000 0.516 593 A N 0.174 122.999 122.820 0.009 0.000 2.608 593 A HA 0.668 4.987 4.320 -0.001 0.000 0.292 593 A C -0.548 177.035 177.584 -0.002 0.000 1.066 593 A CA -0.846 51.187 52.037 -0.006 0.000 0.676 593 A CB 1.068 20.052 19.000 -0.027 0.000 1.277 593 A HN 0.174 nan 8.150 nan 0.000 0.413 594 S N -0.421 115.278 115.700 -0.002 0.000 2.610 594 S HA 0.606 5.076 4.470 -0.001 0.000 0.273 594 S C -0.395 174.150 174.600 -0.092 0.000 1.274 594 S CA -0.389 57.822 58.200 0.019 0.000 1.023 594 S CB 1.204 64.481 63.200 0.128 0.000 0.962 594 S HN 0.903 nan 8.310 nan 0.000 0.523 595 V N 3.482 123.302 119.914 -0.156 0.000 2.525 595 V HA 0.474 4.594 4.120 -0.001 0.000 0.299 595 V C -0.178 175.668 176.094 -0.413 0.000 1.034 595 V CA -0.723 61.353 62.300 -0.372 0.000 0.863 595 V CB 1.480 32.927 31.823 -0.626 0.000 0.999 595 V HN 0.746 nan 8.190 nan 0.000 0.423 596 R N 2.474 122.700 120.500 -0.457 0.000 2.664 596 R HA 0.806 5.146 4.340 -0.001 0.000 0.286 596 R C -0.143 175.910 176.300 -0.411 0.000 0.967 596 R CA -0.682 55.111 56.100 -0.511 0.000 0.933 596 R CB 2.224 32.160 30.300 -0.606 0.000 1.146 596 R HN 0.809 nan 8.270 nan 0.000 0.468 597 A N 1.647 124.256 122.820 -0.352 0.000 2.454 597 A HA 0.078 4.397 4.320 -0.001 0.000 0.260 597 A C -0.059 177.397 177.584 -0.213 0.000 1.106 597 A CA -0.222 51.664 52.037 -0.252 0.000 0.780 597 A CB 0.180 19.076 19.000 -0.174 0.000 1.044 597 A HN 0.731 nan 8.150 nan 0.000 0.498 598 D N 0.581 120.876 120.400 -0.174 0.000 2.197 598 D HA 0.037 4.677 4.640 -0.001 0.000 0.212 598 D C 1.475 177.718 176.300 -0.096 0.000 0.963 598 D CA 2.072 55.991 54.000 -0.135 0.000 0.864 598 D CB 0.096 40.825 40.800 -0.117 0.000 1.009 598 D HN 0.720 nan 8.370 nan 0.000 0.479 599 T N -2.866 111.644 114.554 -0.073 0.000 2.919 599 T HA 0.376 4.725 4.350 -0.001 0.000 0.282 599 T C 0.078 174.767 174.700 -0.019 0.000 1.020 599 T CA -0.822 61.270 62.100 -0.013 0.000 0.994 599 T CB 0.509 69.386 68.868 0.014 0.000 1.180 599 T HN -0.112 nan 8.240 nan 0.000 0.566 600 Y N -0.419 119.867 120.300 -0.024 0.000 2.712 600 Y HA 0.310 4.859 4.550 -0.001 0.000 0.333 600 Y C 0.613 176.531 175.900 0.031 0.000 1.225 600 Y CA 0.146 58.237 58.100 -0.016 0.000 1.499 600 Y CB 0.162 38.602 38.460 -0.034 0.000 1.288 600 Y HN 0.701 nan 8.280 nan 0.000 0.575 601 C N 4.870 124.283 119.300 0.189 0.000 2.441 601 C HA 0.499 4.958 4.460 -0.001 0.000 0.318 601 C C -0.374 174.732 174.990 0.193 0.000 1.222 601 C CA -1.328 57.793 59.018 0.171 0.000 1.474 601 C CB 0.996 28.805 27.740 0.116 0.000 2.125 601 C HN 0.730 nan 8.230 nan 0.000 0.479 602 R N 3.385 124.005 120.500 0.200 0.000 2.239 602 R HA 0.707 5.047 4.340 -0.001 0.000 0.332 602 R C -1.000 175.384 176.300 0.139 0.000 0.988 602 R CA -0.156 56.021 56.100 0.128 0.000 0.859 602 R CB 0.666 31.176 30.300 0.350 0.000 1.148 602 R HN 0.614 nan 8.270 nan 0.000 0.482 603 L N 2.372 123.575 121.223 -0.034 0.000 2.303 603 L HA 0.576 4.916 4.340 -0.001 0.000 0.266 603 L C -0.825 176.044 176.870 -0.002 0.000 1.011 603 L CA -1.289 53.642 54.840 0.151 0.000 0.818 603 L CB 1.347 43.583 42.059 0.294 0.000 1.326 603 L HN 0.417 nan 8.230 nan 0.000 0.435 604 Y N -0.068 120.456 120.300 0.374 0.000 2.341 604 Y HA 0.384 4.933 4.550 -0.001 0.000 0.338 604 Y C 0.384 176.481 175.900 0.329 0.000 0.965 604 Y CA -0.617 57.694 58.100 0.351 0.000 1.108 604 Y CB 2.196 40.846 38.460 0.317 0.000 1.180 604 Y HN 0.546 nan 8.280 nan 0.000 0.458 605 S N 3.346 119.229 115.700 0.305 0.000 2.651 605 S HA 0.795 5.264 4.470 -0.001 0.000 0.291 605 S C -1.281 173.364 174.600 0.074 0.000 1.141 605 S CA -0.718 57.479 58.200 -0.005 0.000 1.027 605 S CB 1.909 64.989 63.200 -0.200 0.000 1.043 605 S HN 0.572 nan 8.310 nan 0.000 0.530 606 L N 2.221 123.415 121.223 -0.048 0.000 2.439 606 L HA 0.578 4.918 4.340 -0.001 0.000 0.270 606 L C -0.070 176.753 176.870 -0.079 0.000 0.972 606 L CA -0.126 54.739 54.840 0.041 0.000 0.836 606 L CB 2.001 44.199 42.059 0.232 0.000 1.255 606 L HN 1.022 nan 8.230 nan 0.000 0.404 607 S N 3.095 118.778 115.700 -0.027 0.000 2.603 607 S HA 0.239 4.708 4.470 -0.001 0.000 0.268 607 S C 1.166 175.757 174.600 -0.015 0.000 1.317 607 S CA 0.029 58.203 58.200 -0.043 0.000 1.012 607 S CB 1.557 64.755 63.200 -0.003 0.000 0.926 607 S HN 0.753 nan 8.310 nan 0.000 0.539 608 V N 1.150 121.039 119.914 -0.042 0.000 2.407 608 V HA -0.162 3.958 4.120 -0.001 0.000 0.248 608 V C 1.724 177.877 176.094 0.099 0.000 1.055 608 V CA 2.489 64.786 62.300 -0.005 0.000 1.049 608 V CB -1.013 30.787 31.823 -0.039 0.000 0.662 608 V HN 0.944 nan 8.190 nan 0.000 0.455 609 D N 0.211 120.647 120.400 0.061 0.000 2.117 609 D HA -0.124 4.515 4.640 -0.001 0.000 0.197 609 D C 2.022 178.369 176.300 0.078 0.000 0.987 609 D CA 1.350 55.389 54.000 0.065 0.000 0.829 609 D CB -0.424 40.401 40.800 0.041 0.000 0.961 609 D HN 0.461 nan 8.370 nan 0.000 0.460 610 N N 0.019 118.767 118.700 0.081 0.000 2.188 610 N HA -0.116 4.624 4.740 -0.001 0.000 0.184 610 N C 1.636 177.216 175.510 0.116 0.000 1.018 610 N CA 0.244 53.342 53.050 0.081 0.000 0.858 610 N CB -0.465 38.062 38.487 0.067 0.000 0.989 610 N HN 0.184 nan 8.380 nan 0.000 0.426 611 F N 2.510 122.438 119.950 -0.038 0.000 2.069 611 F HA -0.145 4.382 4.527 -0.001 0.000 0.298 611 F C 1.969 177.749 175.800 -0.032 0.000 1.113 611 F CA 1.436 59.393 58.000 -0.071 0.000 1.214 611 F CB -0.391 38.516 39.000 -0.155 0.000 0.978 611 F HN -0.021 nan 8.300 nan 0.000 0.474 612 N N 0.567 119.318 118.700 0.085 0.000 2.166 612 N HA -0.215 4.524 4.740 -0.001 0.000 0.186 612 N C 1.934 177.423 175.510 -0.034 0.000 1.019 612 N CA 1.472 54.505 53.050 -0.027 0.000 0.856 612 N CB -0.590 37.940 38.487 0.072 0.000 0.993 612 N HN 0.579 nan 8.380 nan 0.000 0.426 613 E N 0.762 120.969 120.200 0.011 0.000 2.051 613 E HA -0.123 4.227 4.350 -0.001 0.000 0.192 613 E C 1.779 178.396 176.600 0.028 0.000 0.991 613 E CA 0.994 57.405 56.400 0.018 0.000 0.799 613 E CB 0.170 29.888 29.700 0.030 0.000 0.748 613 E HN 0.009 nan 8.360 nan 0.000 0.449 614 V N 1.308 121.244 119.914 0.036 0.000 2.343 614 V HA -0.248 3.871 4.120 -0.001 0.000 0.247 614 V C 2.388 178.589 176.094 0.178 0.000 1.051 614 V CA 1.438 63.810 62.300 0.121 0.000 1.036 614 V CB -0.393 31.486 31.823 0.093 0.000 0.654 614 V HN 0.352 nan 8.190 nan 0.000 0.451 615 L N -0.378 120.851 121.223 0.010 0.000 2.376 615 L HA -0.113 4.226 4.340 -0.001 0.000 0.219 615 L C 2.418 179.285 176.870 -0.006 0.000 1.133 615 L CA 0.958 55.790 54.840 -0.013 0.000 0.816 615 L CB -0.611 41.300 42.059 -0.246 0.000 0.933 615 L HN 0.414 nan 8.230 nan 0.000 0.449 616 E N 0.254 120.447 120.200 -0.011 0.000 2.118 616 E HA -0.288 4.062 4.350 -0.001 0.000 0.195 616 E C 1.964 178.529 176.600 -0.058 0.000 0.992 616 E CA 1.457 57.842 56.400 -0.026 0.000 0.804 616 E CB 0.057 29.746 29.700 -0.019 0.000 0.741 616 E HN 0.485 nan 8.360 nan 0.000 0.458 617 E N -0.541 119.617 120.200 -0.070 0.000 2.250 617 E HA -0.061 4.289 4.350 -0.001 0.000 0.192 617 E C -0.153 176.131 176.600 -0.526 0.000 0.986 617 E CA 0.341 56.569 56.400 -0.286 0.000 0.849 617 E CB 0.407 29.914 29.700 -0.321 0.000 0.797 617 E HN 0.213 nan 8.360 nan 0.000 0.482 618 Y N 0.090 120.415 120.300 0.042 0.000 2.495 618 Y HA 0.271 4.821 4.550 -0.001 0.000 0.362 618 Y C -1.976 173.891 175.900 -0.056 0.000 0.956 618 Y CA -2.045 56.060 58.100 0.009 0.000 1.127 618 Y CB 1.224 39.742 38.460 0.097 0.000 1.173 618 Y HN 0.117 nan 8.280 nan 0.000 0.639 619 P HA -0.168 nan 4.420 nan 0.000 0.218 619 P C 1.425 178.719 177.300 -0.009 0.000 1.149 619 P CA 1.482 64.578 63.100 -0.007 0.000 0.817 619 P CB 0.367 32.054 31.700 -0.022 0.000 0.785 620 M N -1.796 117.794 119.600 -0.016 0.000 2.476 620 M HA 0.028 4.507 4.480 -0.001 0.000 0.262 620 M C 1.767 178.032 176.300 -0.058 0.000 1.079 620 M CA 0.963 56.246 55.300 -0.028 0.000 1.104 620 M CB -1.251 31.332 32.600 -0.030 0.000 1.409 620 M HN -0.031 nan 8.290 nan 0.000 0.467 621 M N -0.723 118.809 119.600 -0.114 0.000 2.460 621 M HA -0.077 4.403 4.480 -0.001 0.000 0.263 621 M C 1.959 178.299 176.300 0.066 0.000 1.071 621 M CA 0.938 56.120 55.300 -0.196 0.000 1.096 621 M CB -1.283 30.942 32.600 -0.626 0.000 1.408 621 M HN 0.300 nan 8.290 nan 0.000 0.463 622 R N 0.426 120.983 120.500 0.094 0.000 2.127 622 R HA -0.160 4.180 4.340 -0.001 0.000 0.238 622 R C 2.278 178.732 176.300 0.256 0.000 1.134 622 R CA 1.352 57.580 56.100 0.214 0.000 0.975 622 R CB -0.143 30.205 30.300 0.080 0.000 0.865 622 R HN 0.297 nan 8.270 nan 0.000 0.447 623 R N -0.014 120.554 120.500 0.113 0.000 2.096 623 R HA -0.130 4.209 4.340 -0.001 0.000 0.235 623 R C 2.015 178.352 176.300 0.062 0.000 1.127 623 R CA 1.434 57.581 56.100 0.078 0.000 0.968 623 R CB -0.253 30.061 30.300 0.023 0.000 0.861 623 R HN 0.292 nan 8.270 nan 0.000 0.440 624 A N 0.412 123.222 122.820 -0.016 0.000 1.883 624 A HA -0.167 4.152 4.320 -0.001 0.000 0.217 624 A C 1.891 179.423 177.584 -0.086 0.000 1.186 624 A CA 1.415 53.365 52.037 -0.145 0.000 0.624 624 A CB -0.702 18.077 19.000 -0.368 0.000 0.822 624 A HN 0.388 nan 8.150 nan 0.000 0.444 625 F N -0.012 120.037 119.950 0.166 0.000 2.206 625 F HA -0.048 4.479 4.527 -0.001 0.000 0.298 625 F C 2.386 178.292 175.800 0.176 0.000 1.090 625 F CA 1.470 59.603 58.000 0.220 0.000 1.323 625 F CB -0.504 38.651 39.000 0.259 0.000 1.028 625 F HN 0.257 nan 8.300 nan 0.000 0.492 626 E N -0.161 120.229 120.200 0.316 0.000 2.110 626 E HA -0.165 4.185 4.350 -0.001 0.000 0.193 626 E C 2.126 178.805 176.600 0.133 0.000 0.988 626 E CA 1.805 58.323 56.400 0.196 0.000 0.804 626 E CB -0.375 29.416 29.700 0.152 0.000 0.745 626 E HN 0.285 nan 8.360 nan 0.000 0.458 627 T N 0.606 115.222 114.554 0.103 0.000 2.684 627 T HA -0.154 4.196 4.350 -0.001 0.000 0.267 627 T C 2.052 176.789 174.700 0.060 0.000 1.036 627 T CA 1.199 63.335 62.100 0.060 0.000 1.148 627 T CB -0.235 68.650 68.868 0.027 0.000 0.863 627 T HN -0.014 nan 8.240 nan 0.000 0.436 628 V N 1.491 121.459 119.914 0.089 0.000 2.358 628 V HA -0.146 3.974 4.120 -0.001 0.000 0.246 628 V C 2.851 178.999 176.094 0.090 0.000 1.047 628 V CA 1.666 64.008 62.300 0.072 0.000 1.035 628 V CB -1.163 30.717 31.823 0.094 0.000 0.658 628 V HN 0.531 nan 8.190 nan 0.000 0.452 629 A N -0.095 122.807 122.820 0.136 0.000 1.877 629 A HA -0.185 4.134 4.320 -0.001 0.000 0.216 629 A C 2.178 179.805 177.584 0.072 0.000 1.186 629 A CA 1.970 54.074 52.037 0.112 0.000 0.620 629 A CB -0.561 18.516 19.000 0.128 0.000 0.822 629 A HN 0.496 nan 8.150 nan 0.000 0.443 630 I N 0.148 120.759 120.570 0.067 0.000 2.226 630 I HA -0.257 3.913 4.170 -0.001 0.000 0.245 630 I C 2.791 178.927 176.117 0.032 0.000 1.100 630 I CA 1.707 63.035 61.300 0.046 0.000 1.374 630 I CB -0.801 37.225 38.000 0.043 0.000 1.057 630 I HN 0.543 nan 8.210 nan 0.000 0.413 631 D N 0.774 121.191 120.400 0.028 0.000 2.117 631 D HA -0.191 4.449 4.640 -0.001 0.000 0.197 631 D C 2.291 178.597 176.300 0.010 0.000 0.987 631 D CA 1.500 55.508 54.000 0.013 0.000 0.829 631 D CB -0.471 40.331 40.800 0.004 0.000 0.961 631 D HN 0.379 nan 8.370 nan 0.000 0.460 632 R N -0.688 119.823 120.500 0.018 0.000 2.073 632 R HA 0.165 4.505 4.340 -0.001 0.000 0.229 632 R C 2.645 178.954 176.300 0.015 0.000 1.120 632 R CA 0.659 56.768 56.100 0.014 0.000 0.967 632 R CB -0.297 30.018 30.300 0.026 0.000 0.862 632 R HN 0.373 nan 8.270 nan 0.000 0.436 633 L N 0.510 121.747 121.223 0.023 0.000 2.083 633 L HA -0.219 4.121 4.340 -0.001 0.000 0.209 633 L C 2.056 178.934 176.870 0.013 0.000 1.083 633 L CA 1.428 56.280 54.840 0.019 0.000 0.752 633 L CB -0.415 41.659 42.059 0.025 0.000 0.899 633 L HN 0.205 nan 8.230 nan 0.000 0.433 634 D N -0.058 120.349 120.400 0.012 0.000 2.117 634 D HA -0.207 4.433 4.640 -0.001 0.000 0.197 634 D C 2.413 178.714 176.300 0.003 0.000 0.987 634 D CA 1.802 55.806 54.000 0.007 0.000 0.829 634 D CB 0.202 41.006 40.800 0.007 0.000 0.961 634 D HN 0.127 nan 8.370 nan 0.000 0.460 635 R N 0.317 120.817 120.500 0.000 0.000 2.092 635 R HA 0.082 4.421 4.340 -0.001 0.000 0.231 635 R C 1.679 177.976 176.300 -0.005 0.000 1.119 635 R CA 1.324 57.421 56.100 -0.005 0.000 0.970 635 R CB -1.544 28.751 30.300 -0.009 0.000 0.864 635 R HN 0.321 nan 8.270 nan 0.000 0.440 636 I N 0.000 120.568 120.570 -0.003 0.000 2.984 636 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 636 I CA 0.000 61.298 61.300 -0.003 0.000 1.566 636 I CB 0.000 38.001 38.000 0.001 0.000 1.214 636 I HN 0.000 nan 8.210 nan 0.000 0.494