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 3etq_1_B DATA FIRST_RESID 444 DATA SEQUENCE SSRRQYQEKY KQVEQYMSFH KLPADFRQKI HDYYEHRYQG KMFDEDSILG DATA SEQUENCE ELNGPLREEI VNFNNRKLVA SMPLFANADP NFVTAMLTKL KFEVFQPGDY DATA SEQUENCE IIREGTIGKK MYFIQHGVVS VLTKXNKEMK LSDGSYFGEI SLLTRGRRTA DATA SEQUENCE SVRADTYSRL YSLSVDNFNE VLEEYPMMRR AFETVAIDRL DR 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 444 S HA 0.000 nan 4.470 nan 0.000 0.327 444 S C 0.000 174.616 174.600 0.026 0.000 1.055 444 S CA 0.000 58.221 58.200 0.035 0.000 1.107 444 S CB 0.000 63.228 63.200 0.046 0.000 0.593 445 S N 1.819 117.536 115.700 0.028 0.000 2.447 445 S HA 0.079 4.550 4.470 0.002 0.000 0.233 445 S C 1.790 176.327 174.600 -0.104 0.000 1.006 445 S CA 0.590 58.742 58.200 -0.080 0.000 0.957 445 S CB -0.532 62.572 63.200 -0.159 0.000 0.773 445 S HN 0.532 nan 8.310 nan 0.000 0.507 446 R N 1.044 121.519 120.500 -0.043 0.000 2.075 446 R HA -0.033 4.308 4.340 0.002 0.000 0.232 446 R C 3.092 179.425 176.300 0.055 0.000 1.126 446 R CA 1.530 57.622 56.100 -0.013 0.000 0.963 446 R CB -0.594 29.694 30.300 -0.019 0.000 0.858 446 R HN 0.628 nan 8.270 nan 0.000 0.435 447 R N 0.600 121.120 120.500 0.032 0.000 2.092 447 R HA -0.148 4.193 4.340 0.002 0.000 0.231 447 R C 1.879 178.195 176.300 0.027 0.000 1.119 447 R CA 1.740 57.861 56.100 0.035 0.000 0.970 447 R CB -1.551 28.762 30.300 0.022 0.000 0.864 447 R HN 0.219 nan 8.270 nan 0.000 0.440 448 Q N -0.958 118.847 119.800 0.009 0.000 2.050 448 Q HA -0.157 4.184 4.340 0.002 0.000 0.202 448 Q C 2.082 178.070 176.000 -0.020 0.000 0.980 448 Q CA 1.981 57.773 55.803 -0.018 0.000 0.840 448 Q CB -0.776 27.936 28.738 -0.043 0.000 0.898 448 Q HN 0.876 nan 8.270 nan 0.000 0.424 449 Y N 0.881 121.105 120.300 -0.127 0.000 2.097 449 Y HA -0.257 4.294 4.550 0.002 0.000 0.282 449 Y C 2.375 178.253 175.900 -0.036 0.000 1.152 449 Y CA 2.411 60.447 58.100 -0.107 0.000 1.136 449 Y CB -0.190 38.202 38.460 -0.114 0.000 0.975 449 Y HN 0.264 nan 8.280 nan 0.000 0.498 450 Q N 0.085 119.933 119.800 0.080 0.000 2.167 450 Q HA -0.151 4.190 4.340 0.002 0.000 0.202 450 Q C 2.494 178.464 176.000 -0.051 0.000 0.970 450 Q CA 1.893 57.713 55.803 0.028 0.000 0.855 450 Q CB -0.739 28.066 28.738 0.111 0.000 0.911 450 Q HN 0.823 nan 8.270 nan 0.000 0.438 451 E N 1.821 121.989 120.200 -0.054 0.000 2.047 451 E HA -0.144 4.207 4.350 0.002 0.000 0.191 451 E C 1.906 178.433 176.600 -0.121 0.000 0.987 451 E CA 1.102 57.461 56.400 -0.069 0.000 0.799 451 E CB -0.336 29.336 29.700 -0.046 0.000 0.752 451 E HN 0.113 nan 8.360 nan 0.000 0.449 452 K N -0.794 119.513 120.400 -0.155 0.000 2.057 452 K HA -0.095 4.226 4.320 0.002 0.000 0.207 452 K C 2.064 178.497 176.600 -0.278 0.000 1.049 452 K CA 1.422 57.595 56.287 -0.190 0.000 0.931 452 K CB -0.508 31.876 32.500 -0.193 0.000 0.714 452 K HN 0.556 nan 8.250 nan 0.000 0.440 453 Y N 2.165 122.166 120.300 -0.499 0.000 2.293 453 Y HA -0.234 4.317 4.550 0.003 0.000 0.291 453 Y C 2.463 178.161 175.900 -0.336 0.000 1.137 453 Y CA 2.374 60.122 58.100 -0.587 0.000 1.202 453 Y CB -0.367 37.644 38.460 -0.750 0.000 0.990 453 Y HN 0.094 nan 8.280 nan 0.000 0.537 454 K N 0.098 120.318 120.400 -0.300 0.000 2.103 454 K HA -0.192 4.129 4.320 0.002 0.000 0.207 454 K C 1.788 178.233 176.600 -0.259 0.000 1.048 454 K CA 1.876 58.014 56.287 -0.248 0.000 0.930 454 K CB -0.769 31.663 32.500 -0.113 0.000 0.716 454 K HN 0.445 nan 8.250 nan 0.000 0.444 455 Q N 0.104 119.763 119.800 -0.234 0.000 2.079 455 Q HA -0.051 4.290 4.340 0.002 0.000 0.200 455 Q C 2.361 178.246 176.000 -0.192 0.000 0.974 455 Q CA 1.502 57.202 55.803 -0.171 0.000 0.840 455 Q CB -0.568 28.092 28.738 -0.130 0.000 0.898 455 Q HN 0.442 nan 8.270 nan 0.000 0.430 456 V N 1.634 121.339 119.914 -0.348 0.000 2.282 456 V HA -0.280 3.841 4.120 0.002 0.000 0.249 456 V C 2.175 178.080 176.094 -0.315 0.000 1.057 456 V CA 2.096 64.171 62.300 -0.376 0.000 1.032 456 V CB -0.626 30.778 31.823 -0.699 0.000 0.645 456 V HN 0.399 nan 8.190 nan 0.000 0.447 457 E N -0.331 119.561 120.200 -0.513 0.000 2.085 457 E HA -0.296 4.055 4.350 0.002 0.000 0.194 457 E C 2.340 178.868 176.600 -0.119 0.000 0.994 457 E CA 1.525 57.735 56.400 -0.317 0.000 0.801 457 E CB -0.174 29.330 29.700 -0.326 0.000 0.743 457 E HN 0.679 nan 8.360 nan 0.000 0.453 458 Q N -0.456 119.287 119.800 -0.096 0.000 2.119 458 Q HA -0.174 4.168 4.340 0.002 0.000 0.201 458 Q C 1.849 177.874 176.000 0.043 0.000 0.972 458 Q CA 1.202 56.990 55.803 -0.025 0.000 0.847 458 Q CB -0.174 28.540 28.738 -0.040 0.000 0.903 458 Q HN 0.360 nan 8.270 nan 0.000 0.433 459 Y N 0.911 121.183 120.300 -0.047 0.000 2.097 459 Y HA -0.274 4.277 4.550 0.002 0.000 0.282 459 Y C 2.014 177.998 175.900 0.141 0.000 1.152 459 Y CA 1.812 59.945 58.100 0.055 0.000 1.136 459 Y CB -0.043 38.431 38.460 0.023 0.000 0.975 459 Y HN 0.038 nan 8.280 nan 0.000 0.498 460 M N -1.047 118.662 119.600 0.182 0.000 2.159 460 M HA -0.228 4.253 4.480 0.002 0.000 0.263 460 M C 2.554 178.860 176.300 0.011 0.000 1.063 460 M CA 1.826 57.172 55.300 0.077 0.000 1.110 460 M CB -0.585 32.033 32.600 0.030 0.000 1.374 460 M HN 0.323 nan 8.290 nan 0.000 0.411 461 S N 0.435 116.138 115.700 0.005 0.000 2.356 461 S HA -0.159 4.312 4.470 0.002 0.000 0.223 461 S C 1.753 176.328 174.600 -0.041 0.000 1.032 461 S CA 1.147 59.340 58.200 -0.012 0.000 1.005 461 S CB -0.356 62.841 63.200 -0.006 0.000 0.867 461 S HN 0.468 nan 8.310 nan 0.000 0.449 462 F N 2.135 121.957 119.950 -0.214 0.000 2.126 462 F HA -0.122 4.406 4.527 0.002 0.000 0.299 462 F C 2.247 177.789 175.800 -0.430 0.000 1.096 462 F CA 2.096 59.891 58.000 -0.341 0.000 1.255 462 F CB -0.326 38.396 39.000 -0.464 0.000 0.997 462 F HN 0.380 nan 8.300 nan 0.000 0.479 463 H N 0.635 119.621 119.070 -0.141 0.000 2.539 463 H HA 0.135 4.692 4.556 0.002 0.000 0.267 463 H C 0.355 175.602 175.328 -0.135 0.000 0.982 463 H CA 0.459 56.392 56.048 -0.191 0.000 1.146 463 H CB -0.201 29.409 29.762 -0.255 0.000 1.382 463 H HN 0.252 nan 8.280 nan 0.000 0.577 464 K N 0.813 121.181 120.400 -0.053 0.000 3.148 464 K HA -0.160 4.161 4.320 0.002 0.000 0.267 464 K C -0.341 176.281 176.600 0.038 0.000 0.996 464 K CA 0.044 56.314 56.287 -0.028 0.000 0.737 464 K CB -1.615 30.849 32.500 -0.061 0.000 1.308 464 K HN 0.299 nan 8.250 nan 0.000 0.470 465 L N 1.414 122.671 121.223 0.056 0.000 2.456 465 L HA 0.187 4.528 4.340 0.002 0.000 0.272 465 L C -1.219 175.728 176.870 0.128 0.000 1.189 465 L CA -1.725 53.183 54.840 0.113 0.000 0.846 465 L CB -0.177 41.879 42.059 -0.004 0.000 1.111 465 L HN 0.000 nan 8.230 nan 0.000 0.475 466 P HA 0.061 nan 4.420 nan 0.000 0.274 466 P C 0.119 177.518 177.300 0.164 0.000 1.246 466 P CA -0.330 62.861 63.100 0.151 0.000 0.795 466 P CB 0.888 32.675 31.700 0.145 0.000 1.006 467 A N 1.634 124.524 122.820 0.116 0.000 1.883 467 A HA -0.219 4.102 4.320 0.002 0.000 0.217 467 A C 1.774 179.443 177.584 0.142 0.000 1.186 467 A CA 2.064 54.165 52.037 0.107 0.000 0.624 467 A CB -1.425 17.619 19.000 0.074 0.000 0.822 467 A HN 0.470 nan 8.150 nan 0.000 0.444 468 D N -1.213 119.276 120.400 0.147 0.000 2.144 468 D HA -0.117 4.524 4.640 0.002 0.000 0.199 468 D C 1.589 178.043 176.300 0.257 0.000 0.984 468 D CA 0.936 55.032 54.000 0.159 0.000 0.834 468 D CB -0.375 40.493 40.800 0.113 0.000 0.955 468 D HN 0.384 nan 8.370 nan 0.000 0.465 469 F N 2.061 122.062 119.950 0.084 0.000 2.146 469 F HA -0.036 4.492 4.527 0.002 0.000 0.298 469 F C 2.116 178.000 175.800 0.139 0.000 1.096 469 F CA 1.083 59.143 58.000 0.099 0.000 1.275 469 F CB -0.316 38.734 39.000 0.084 0.000 1.008 469 F HN -0.135 nan 8.300 nan 0.000 0.480 470 R N -0.311 120.317 120.500 0.214 0.000 2.091 470 R HA -0.224 4.117 4.340 0.002 0.000 0.238 470 R C 2.115 178.556 176.300 0.236 0.000 1.136 470 R CA 1.620 57.801 56.100 0.135 0.000 0.959 470 R CB -0.654 29.712 30.300 0.109 0.000 0.856 470 R HN 0.280 nan 8.270 nan 0.000 0.437 471 Q N 1.429 121.363 119.800 0.224 0.000 2.119 471 Q HA -0.149 4.192 4.340 0.002 0.000 0.201 471 Q C 1.904 178.088 176.000 0.307 0.000 0.972 471 Q CA 1.696 57.635 55.803 0.226 0.000 0.847 471 Q CB -0.045 28.785 28.738 0.154 0.000 0.903 471 Q HN 0.165 nan 8.270 nan 0.000 0.433 472 K N -0.313 120.275 120.400 0.315 0.000 2.057 472 K HA -0.139 4.183 4.320 0.002 0.000 0.207 472 K C 1.935 178.767 176.600 0.386 0.000 1.049 472 K CA 1.544 58.032 56.287 0.335 0.000 0.931 472 K CB -0.218 32.491 32.500 0.349 0.000 0.714 472 K HN 0.305 nan 8.250 nan 0.000 0.440 473 I N 0.436 121.232 120.570 0.376 0.000 2.252 473 I HA -0.295 3.876 4.170 0.002 0.000 0.245 473 I C 2.693 179.182 176.117 0.619 0.000 1.102 473 I CA 1.190 62.749 61.300 0.432 0.000 1.385 473 I CB -0.512 37.647 38.000 0.265 0.000 1.064 473 I HN 0.385 nan 8.210 nan 0.000 0.414 474 H N 1.470 120.795 119.070 0.425 0.000 2.319 474 H HA -0.219 4.338 4.556 0.001 0.000 0.297 474 H C 1.644 177.141 175.328 0.282 0.000 1.097 474 H CA 2.305 58.533 56.048 0.300 0.000 1.285 474 H CB -0.050 29.838 29.762 0.210 0.000 1.368 474 H HN 0.296 nan 8.280 nan 0.000 0.495 475 D N -0.248 120.443 120.400 0.486 0.000 2.117 475 D HA -0.172 4.469 4.640 0.002 0.000 0.197 475 D C 2.113 178.681 176.300 0.447 0.000 0.987 475 D CA 1.182 55.449 54.000 0.445 0.000 0.829 475 D CB -0.891 40.173 40.800 0.440 0.000 0.961 475 D HN 0.489 nan 8.370 nan 0.000 0.460 476 Y N 0.304 120.804 120.300 0.333 0.000 2.128 476 Y HA -0.335 4.216 4.550 0.001 0.000 0.284 476 Y C 2.160 178.160 175.900 0.167 0.000 1.154 476 Y CA 1.613 59.855 58.100 0.237 0.000 1.149 476 Y CB -0.701 37.834 38.460 0.125 0.000 0.976 476 Y HN -0.032 nan 8.280 nan 0.000 0.505 477 Y N 1.072 121.437 120.300 0.108 0.000 2.165 477 Y HA -0.235 4.317 4.550 0.002 0.000 0.286 477 Y C 2.508 178.429 175.900 0.035 0.000 1.155 477 Y CA 2.143 60.289 58.100 0.077 0.000 1.164 477 Y CB -0.307 38.251 38.460 0.163 0.000 0.978 477 Y HN 0.277 nan 8.280 nan 0.000 0.513 478 E N -1.171 119.085 120.200 0.094 0.000 2.077 478 E HA -0.228 4.123 4.350 0.002 0.000 0.193 478 E C 1.956 178.466 176.600 -0.149 0.000 0.989 478 E CA 1.222 57.592 56.400 -0.051 0.000 0.800 478 E CB -0.269 29.370 29.700 -0.101 0.000 0.746 478 E HN 0.653 nan 8.360 nan 0.000 0.452 479 H N -0.125 118.835 119.070 -0.184 0.000 2.395 479 H HA -0.020 4.537 4.556 0.001 0.000 0.299 479 H C 2.369 177.543 175.328 -0.255 0.000 1.070 479 H CA 1.250 57.167 56.048 -0.218 0.000 1.356 479 H CB 0.221 29.855 29.762 -0.212 0.000 1.401 479 H HN -0.041 nan 8.280 nan 0.000 0.524 480 R N 0.596 120.862 120.500 -0.390 0.000 2.073 480 R HA -0.112 4.230 4.340 0.002 0.000 0.229 480 R C 1.112 177.075 176.300 -0.561 0.000 1.120 480 R CA 1.521 57.218 56.100 -0.672 0.000 0.967 480 R CB -0.369 29.056 30.300 -1.459 0.000 0.862 480 R HN 0.232 nan 8.270 nan 0.000 0.436 481 Y N 0.014 120.268 120.300 -0.077 0.000 2.444 481 Y HA 0.323 4.875 4.550 0.004 0.000 0.252 481 Y C 0.102 175.917 175.900 -0.142 0.000 1.091 481 Y CA -0.062 58.029 58.100 -0.015 0.000 1.276 481 Y CB 0.247 38.804 38.460 0.162 0.000 1.170 481 Y HN 0.064 nan 8.280 nan 0.000 0.517 482 Q N 0.089 119.819 119.800 -0.115 0.000 2.457 482 Q HA -0.258 4.083 4.340 0.002 0.000 0.283 482 Q C 1.275 177.035 176.000 -0.399 0.000 1.234 482 Q CA 0.702 56.364 55.803 -0.234 0.000 0.877 482 Q CB -2.007 26.642 28.738 -0.148 0.000 1.250 482 Q HN 0.775 nan 8.270 nan 0.000 0.481 483 G N -0.458 107.832 108.800 -0.850 0.000 2.162 483 G HA2 -0.328 3.633 3.960 0.002 0.000 0.260 483 G HA3 -0.328 3.633 3.960 0.002 0.000 0.260 483 G C -0.084 174.354 174.900 -0.769 0.000 0.976 483 G CA 0.718 45.038 45.100 -1.300 0.000 0.655 483 G HN 0.300 nan 8.290 nan 0.000 0.533 484 K N -0.693 119.434 120.400 -0.456 0.000 2.468 484 K HA 0.755 5.076 4.320 0.002 0.000 0.252 484 K C -0.420 175.946 176.600 -0.390 0.000 0.932 484 K CA -0.614 55.474 56.287 -0.332 0.000 0.794 484 K CB 1.908 34.227 32.500 -0.302 0.000 1.241 484 K HN 0.169 nan 8.250 nan 0.000 0.428 485 M N 3.424 122.689 119.600 -0.559 0.000 2.433 485 M HA 0.565 5.046 4.480 0.002 0.000 0.290 485 M C -1.448 174.419 176.300 -0.721 0.000 1.173 485 M CA -0.712 54.243 55.300 -0.574 0.000 0.905 485 M CB 1.681 34.132 32.600 -0.249 0.000 1.692 485 M HN 0.556 nan 8.290 nan 0.000 0.462 486 F N -1.495 118.480 119.950 0.041 0.000 2.645 486 F HA 0.429 4.957 4.527 0.001 0.000 0.310 486 F C -0.262 175.555 175.800 0.029 0.000 1.102 486 F CA -1.352 56.666 58.000 0.030 0.000 0.952 486 F CB 0.841 39.858 39.000 0.030 0.000 1.326 486 F HN 0.367 nan 8.300 nan 0.000 0.456 487 D N 1.917 122.461 120.400 0.240 0.000 2.498 487 D HA 0.015 4.656 4.640 0.002 0.000 0.229 487 D C 0.967 177.345 176.300 0.129 0.000 1.188 487 D CA 0.512 54.598 54.000 0.144 0.000 1.028 487 D CB 0.371 41.224 40.800 0.089 0.000 1.087 487 D HN 0.782 nan 8.370 nan 0.000 0.510 488 E N 1.878 122.171 120.200 0.156 0.000 2.118 488 E HA -0.220 4.131 4.350 0.002 0.000 0.195 488 E C 0.689 177.326 176.600 0.061 0.000 0.992 488 E CA 1.104 57.564 56.400 0.100 0.000 0.804 488 E CB 0.368 30.150 29.700 0.138 0.000 0.741 488 E HN 0.376 nan 8.360 nan 0.000 0.458 489 D N -0.245 120.198 120.400 0.071 0.000 2.097 489 D HA -0.160 4.481 4.640 0.002 0.000 0.195 489 D C 2.208 178.528 176.300 0.034 0.000 0.989 489 D CA 1.729 55.760 54.000 0.051 0.000 0.827 489 D CB -0.403 40.430 40.800 0.054 0.000 0.966 489 D HN 0.244 nan 8.370 nan 0.000 0.456 490 S N 0.031 115.753 115.700 0.037 0.000 2.368 490 S HA -0.091 4.380 4.470 0.002 0.000 0.224 490 S C 2.271 176.879 174.600 0.013 0.000 1.029 490 S CA 0.498 58.713 58.200 0.025 0.000 0.988 490 S CB -0.620 62.597 63.200 0.029 0.000 0.838 490 S HN 0.245 nan 8.310 nan 0.000 0.462 491 I N 1.624 122.200 120.570 0.009 0.000 2.127 491 I HA -0.169 4.002 4.170 0.002 0.000 0.241 491 I C 2.500 178.604 176.117 -0.022 0.000 1.075 491 I CA 1.471 62.761 61.300 -0.016 0.000 1.334 491 I CB -0.454 37.518 38.000 -0.047 0.000 1.040 491 I HN 0.279 nan 8.210 nan 0.000 0.405 492 L N 0.322 121.536 121.223 -0.015 0.000 2.141 492 L HA -0.108 4.233 4.340 0.002 0.000 0.209 492 L C 2.592 179.457 176.870 -0.009 0.000 1.094 492 L CA 1.287 56.118 54.840 -0.015 0.000 0.763 492 L CB -1.029 41.026 42.059 -0.006 0.000 0.908 492 L HN 0.341 nan 8.230 nan 0.000 0.437 493 G N -0.422 108.378 108.800 -0.001 0.000 2.471 493 G HA2 -0.197 3.765 3.960 0.002 0.000 0.219 493 G HA3 -0.197 3.765 3.960 0.002 0.000 0.219 493 G C 1.378 176.276 174.900 -0.003 0.000 1.125 493 G CA 0.262 45.363 45.100 0.001 0.000 0.775 493 G HN 0.422 nan 8.290 nan 0.000 0.548 494 E N -0.459 119.736 120.200 -0.007 0.000 2.358 494 E HA 0.132 4.483 4.350 0.002 0.000 0.195 494 E C 1.009 177.600 176.600 -0.016 0.000 1.010 494 E CA -0.233 56.161 56.400 -0.011 0.000 0.856 494 E CB 0.081 29.774 29.700 -0.012 0.000 0.795 494 E HN 0.389 nan 8.360 nan 0.000 0.504 495 L N 1.174 122.386 121.223 -0.019 0.000 2.642 495 L HA 0.186 4.527 4.340 0.002 0.000 0.229 495 L C 0.546 177.405 176.870 -0.018 0.000 1.179 495 L CA -1.018 53.808 54.840 -0.023 0.000 0.834 495 L CB 0.083 42.123 42.059 -0.031 0.000 1.515 495 L HN 0.065 nan 8.230 nan 0.000 0.512 496 N N -1.038 117.650 118.700 -0.020 0.000 2.741 496 N HA 0.259 5.001 4.740 0.002 0.000 0.310 496 N C 0.532 176.032 175.510 -0.017 0.000 1.295 496 N CA -0.254 52.786 53.050 -0.016 0.000 0.893 496 N CB 0.337 38.815 38.487 -0.016 0.000 1.247 496 N HN 0.529 nan 8.380 nan 0.000 0.596 497 G N -0.565 108.227 108.800 -0.013 0.000 2.433 497 G HA2 -0.106 3.855 3.960 0.002 0.000 0.216 497 G HA3 -0.106 3.855 3.960 0.002 0.000 0.216 497 G C -0.950 173.939 174.900 -0.018 0.000 1.186 497 G CA 0.757 45.849 45.100 -0.013 0.000 0.779 497 G HN 0.544 nan 8.290 nan 0.000 0.543 498 P HA -0.078 nan 4.420 nan 0.000 0.215 498 P C 2.052 179.336 177.300 -0.027 0.000 1.157 498 P CA 0.851 63.939 63.100 -0.020 0.000 0.874 498 P CB -0.119 31.570 31.700 -0.018 0.000 0.790 499 L N -1.411 119.794 121.223 -0.030 0.000 2.072 499 L HA -0.106 4.236 4.340 0.002 0.000 0.205 499 L C 2.711 179.557 176.870 -0.040 0.000 1.079 499 L CA 1.361 56.178 54.840 -0.040 0.000 0.752 499 L CB -0.592 41.441 42.059 -0.043 0.000 0.906 499 L HN -0.128 nan 8.230 nan 0.000 0.436 500 R N 0.199 120.679 120.500 -0.034 0.000 2.091 500 R HA -0.201 4.141 4.340 0.002 0.000 0.238 500 R C 2.180 178.458 176.300 -0.037 0.000 1.136 500 R CA 1.731 57.811 56.100 -0.033 0.000 0.959 500 R CB -0.278 30.007 30.300 -0.025 0.000 0.856 500 R HN 0.472 nan 8.270 nan 0.000 0.437 501 E N 0.078 120.256 120.200 -0.036 0.000 2.106 501 E HA -0.210 4.141 4.350 0.002 0.000 0.192 501 E C 1.926 178.502 176.600 -0.040 0.000 0.984 501 E CA 0.915 57.288 56.400 -0.045 0.000 0.806 501 E CB -0.002 29.675 29.700 -0.039 0.000 0.750 501 E HN 0.380 nan 8.360 nan 0.000 0.458 502 E N 0.815 120.997 120.200 -0.030 0.000 2.077 502 E HA -0.193 4.158 4.350 0.002 0.000 0.193 502 E C 2.050 178.653 176.600 0.004 0.000 0.989 502 E CA 0.864 57.254 56.400 -0.018 0.000 0.800 502 E CB 0.017 29.697 29.700 -0.034 0.000 0.746 502 E HN 0.212 nan 8.360 nan 0.000 0.452 503 I N 0.055 120.615 120.570 -0.016 0.000 2.202 503 I HA -0.231 3.940 4.170 0.002 0.000 0.242 503 I C 2.484 178.616 176.117 0.025 0.000 1.091 503 I CA 0.636 61.938 61.300 0.003 0.000 1.368 503 I CB -0.164 37.816 38.000 -0.033 0.000 1.058 503 I HN 0.104 nan 8.210 nan 0.000 0.410 504 V N 1.163 121.061 119.914 -0.026 0.000 2.427 504 V HA -0.236 3.885 4.120 0.002 0.000 0.248 504 V C 2.178 178.209 176.094 -0.106 0.000 1.051 504 V CA 1.930 64.187 62.300 -0.071 0.000 1.048 504 V CB -0.586 31.177 31.823 -0.099 0.000 0.666 504 V HN 0.437 nan 8.190 nan 0.000 0.456 505 N N -0.426 118.227 118.700 -0.079 0.000 2.120 505 N HA -0.179 4.562 4.740 0.002 0.000 0.188 505 N C 1.795 177.276 175.510 -0.050 0.000 1.024 505 N CA 1.993 54.987 53.050 -0.093 0.000 0.852 505 N CB -0.372 38.076 38.487 -0.064 0.000 1.003 505 N HN 0.587 nan 8.380 nan 0.000 0.424 506 F N 2.608 122.495 119.950 -0.105 0.000 2.102 506 F HA -0.085 4.444 4.527 0.004 0.000 0.298 506 F C 1.951 177.697 175.800 -0.091 0.000 1.105 506 F CA 1.216 59.164 58.000 -0.086 0.000 1.239 506 F CB -0.276 38.681 39.000 -0.072 0.000 0.991 506 F HN -0.034 nan 8.300 nan 0.000 0.474 507 N N 0.393 119.110 118.700 0.029 0.000 2.289 507 N HA -0.156 4.586 4.740 0.002 0.000 0.184 507 N C 0.581 175.988 175.510 -0.172 0.000 1.016 507 N CA 1.149 54.162 53.050 -0.061 0.000 0.872 507 N CB -0.465 38.017 38.487 -0.008 0.000 0.973 507 N HN 0.388 nan 8.380 nan 0.000 0.433 508 N N 0.115 118.685 118.700 -0.218 0.000 2.282 508 N HA 0.163 4.904 4.740 0.002 0.000 0.240 508 N C 0.871 176.237 175.510 -0.240 0.000 1.182 508 N CA -0.116 52.773 53.050 -0.269 0.000 0.874 508 N CB 0.664 38.909 38.487 -0.403 0.000 1.126 508 N HN 0.197 nan 8.380 nan 0.000 0.516 509 R N 1.133 121.488 120.500 -0.242 0.000 2.096 509 R HA -0.126 4.216 4.340 0.002 0.000 0.240 509 R C 2.086 178.308 176.300 -0.129 0.000 1.139 509 R CA 1.417 57.396 56.100 -0.202 0.000 0.952 509 R CB 0.057 30.197 30.300 -0.267 0.000 0.854 509 R HN 0.158 nan 8.270 nan 0.000 0.436 510 K N 0.619 120.952 120.400 -0.111 0.000 2.026 510 K HA -0.175 4.146 4.320 0.002 0.000 0.208 510 K C 2.083 178.690 176.600 0.011 0.000 1.048 510 K CA 1.229 57.493 56.287 -0.037 0.000 0.929 510 K CB -0.181 32.310 32.500 -0.015 0.000 0.713 510 K HN 0.011 nan 8.250 nan 0.000 0.439 511 L N 1.013 122.234 121.223 -0.004 0.000 2.013 511 L HA -0.189 4.152 4.340 0.002 0.000 0.212 511 L C 2.036 178.958 176.870 0.086 0.000 1.073 511 L CA 1.581 56.451 54.840 0.050 0.000 0.753 511 L CB -0.568 41.448 42.059 -0.071 0.000 0.890 511 L HN 0.019 nan 8.230 nan 0.000 0.432 512 V N 0.072 119.960 119.914 -0.043 0.000 2.295 512 V HA -0.293 3.828 4.120 0.002 0.000 0.246 512 V C 2.712 178.871 176.094 0.108 0.000 1.049 512 V CA 1.754 64.061 62.300 0.012 0.000 1.024 512 V CB -1.279 30.462 31.823 -0.136 0.000 0.648 512 V HN 0.633 nan 8.190 nan 0.000 0.447 513 A N 0.149 122.997 122.820 0.047 0.000 2.168 513 A HA -0.103 4.218 4.320 0.002 0.000 0.215 513 A C 2.402 180.031 177.584 0.076 0.000 1.152 513 A CA 1.533 53.600 52.037 0.050 0.000 0.716 513 A CB -0.451 18.558 19.000 0.015 0.000 0.794 513 A HN 0.676 nan 8.150 nan 0.000 0.465 514 S N -1.241 114.523 115.700 0.107 0.000 2.496 514 S HA 0.286 4.758 4.470 0.002 0.000 0.224 514 S C 0.572 175.244 174.600 0.121 0.000 0.996 514 S CA 0.081 58.349 58.200 0.113 0.000 0.927 514 S CB -0.268 63.016 63.200 0.139 0.000 0.774 514 S HN 0.416 nan 8.310 nan 0.000 0.524 515 M N 0.832 120.518 119.600 0.144 0.000 2.327 515 M HA 0.423 4.904 4.480 0.002 0.000 0.298 515 M C -2.494 173.845 176.300 0.065 0.000 1.065 515 M CA -2.173 53.190 55.300 0.104 0.000 0.916 515 M CB 2.278 34.954 32.600 0.128 0.000 1.630 515 M HN -0.216 nan 8.290 nan 0.000 0.442 516 P HA -0.177 nan 4.420 nan 0.000 0.216 516 P C 1.478 178.763 177.300 -0.026 0.000 1.150 516 P CA 0.956 64.059 63.100 0.004 0.000 0.843 516 P CB 0.096 31.786 31.700 -0.016 0.000 0.787 517 L N -1.522 119.643 121.223 -0.096 0.000 2.030 517 L HA -0.243 4.098 4.340 0.002 0.000 0.222 517 L C 1.975 178.773 176.870 -0.121 0.000 1.082 517 L CA 2.278 56.982 54.840 -0.225 0.000 0.785 517 L CB -1.211 40.592 42.059 -0.427 0.000 0.895 517 L HN -0.127 nan 8.230 nan 0.000 0.439 518 F N -0.843 119.163 119.950 0.093 0.000 2.274 518 F HA 0.266 4.793 4.527 0.001 0.000 0.288 518 F C 2.493 178.313 175.800 0.034 0.000 1.069 518 F CA 0.620 58.659 58.000 0.064 0.000 1.343 518 F CB -1.569 37.415 39.000 -0.028 0.000 1.089 518 F HN 0.119 nan 8.300 nan 0.000 0.517 519 A N 0.359 123.301 122.820 0.203 0.000 1.948 519 A HA -0.195 4.126 4.320 0.002 0.000 0.220 519 A C 1.587 179.216 177.584 0.075 0.000 1.177 519 A CA 2.097 54.201 52.037 0.111 0.000 0.636 519 A CB -0.711 18.336 19.000 0.079 0.000 0.815 519 A HN 0.381 nan 8.150 nan 0.000 0.449 520 N N -0.720 118.017 118.700 0.062 0.000 2.214 520 N HA 0.383 5.124 4.740 0.002 0.000 0.214 520 N C 0.042 175.568 175.510 0.027 0.000 1.132 520 N CA 0.701 53.770 53.050 0.031 0.000 0.856 520 N CB 0.373 38.864 38.487 0.007 0.000 1.020 520 N HN 0.485 nan 8.380 nan 0.000 0.509 521 A N 0.021 122.882 122.820 0.067 0.000 2.269 521 A HA 0.302 4.623 4.320 0.002 0.000 0.327 521 A C -0.087 177.541 177.584 0.073 0.000 1.112 521 A CA -0.571 51.501 52.037 0.058 0.000 0.865 521 A CB 0.686 19.784 19.000 0.164 0.000 1.227 521 A HN 0.075 nan 8.150 nan 0.000 0.498 522 D N 1.000 121.429 120.400 0.047 0.000 2.581 522 D HA 0.007 4.649 4.640 0.002 0.000 0.238 522 D C -1.226 175.118 176.300 0.073 0.000 1.145 522 D CA -1.054 52.984 54.000 0.064 0.000 0.866 522 D CB 0.852 41.702 40.800 0.084 0.000 1.151 522 D HN 0.169 nan 8.370 nan 0.000 0.500 523 P HA -0.136 nan 4.420 nan 0.000 0.222 523 P C 0.721 178.011 177.300 -0.017 0.000 1.147 523 P CA 0.698 63.807 63.100 0.014 0.000 0.790 523 P CB 0.385 32.091 31.700 0.009 0.000 0.780 524 N N -0.509 118.201 118.700 0.018 0.000 2.270 524 N HA -0.117 4.624 4.740 0.002 0.000 0.181 524 N C 1.559 176.990 175.510 -0.131 0.000 1.016 524 N CA 0.678 53.746 53.050 0.029 0.000 0.870 524 N CB -1.076 37.520 38.487 0.182 0.000 0.979 524 N HN 0.189 nan 8.380 nan 0.000 0.431 525 F N 2.098 121.708 119.950 -0.566 0.000 2.113 525 F HA -0.121 4.407 4.527 0.001 0.000 0.297 525 F C 2.053 177.637 175.800 -0.359 0.000 1.103 525 F CA 0.893 58.329 58.000 -0.941 0.000 1.248 525 F CB -0.463 37.979 39.000 -0.931 0.000 0.999 525 F HN -0.239 nan 8.300 nan 0.000 0.475 526 V N 0.354 120.079 119.914 -0.316 0.000 2.287 526 V HA -0.360 3.761 4.120 0.002 0.000 0.248 526 V C 2.382 178.195 176.094 -0.469 0.000 1.053 526 V CA 2.532 64.589 62.300 -0.404 0.000 1.027 526 V CB -1.409 30.307 31.823 -0.178 0.000 0.646 526 V HN 0.469 nan 8.190 nan 0.000 0.447 527 T N 0.323 114.699 114.554 -0.296 0.000 2.746 527 T HA -0.174 4.177 4.350 0.002 0.000 0.267 527 T C 2.073 176.635 174.700 -0.231 0.000 1.039 527 T CA 1.651 63.611 62.100 -0.232 0.000 1.142 527 T CB -0.485 68.308 68.868 -0.125 0.000 0.866 527 T HN 0.589 nan 8.240 nan 0.000 0.444 528 A N 1.827 124.514 122.820 -0.221 0.000 1.908 528 A HA -0.105 4.216 4.320 0.002 0.000 0.218 528 A C 2.361 179.811 177.584 -0.223 0.000 1.181 528 A CA 1.487 53.435 52.037 -0.148 0.000 0.627 528 A CB -0.584 18.403 19.000 -0.021 0.000 0.818 528 A HN 0.327 nan 8.150 nan 0.000 0.445 529 M N -0.582 118.768 119.600 -0.417 0.000 2.077 529 M HA -0.067 4.414 4.480 0.002 0.000 0.261 529 M C 2.287 178.379 176.300 -0.346 0.000 1.070 529 M CA 1.315 56.384 55.300 -0.384 0.000 1.125 529 M CB -1.272 31.014 32.600 -0.524 0.000 1.339 529 M HN 0.405 nan 8.290 nan 0.000 0.409 530 L N 0.146 121.092 121.223 -0.461 0.000 2.043 530 L HA -0.236 4.105 4.340 0.002 0.000 0.212 530 L C 2.663 179.393 176.870 -0.233 0.000 1.075 530 L CA 2.011 56.598 54.840 -0.421 0.000 0.752 530 L CB -1.313 40.478 42.059 -0.446 0.000 0.891 530 L HN 0.476 nan 8.230 nan 0.000 0.432 531 T N -3.054 111.395 114.554 -0.175 0.000 2.977 531 T HA -0.187 4.164 4.350 0.002 0.000 0.271 531 T C 1.634 176.305 174.700 -0.048 0.000 1.105 531 T CA 1.113 63.158 62.100 -0.092 0.000 1.116 531 T CB -0.138 68.688 68.868 -0.069 0.000 0.878 531 T HN 0.266 nan 8.240 nan 0.000 0.509 532 K N 0.111 120.477 120.400 -0.056 0.000 2.367 532 K HA 0.388 4.709 4.320 0.002 0.000 0.194 532 K C 0.235 176.856 176.600 0.035 0.000 1.027 532 K CA -0.172 56.113 56.287 -0.003 0.000 1.075 532 K CB 0.186 32.689 32.500 0.004 0.000 0.845 532 K HN 0.382 nan 8.250 nan 0.000 0.529 533 L N 1.839 123.078 121.223 0.025 0.000 2.397 533 L HA 0.211 4.552 4.340 0.002 0.000 0.271 533 L C 0.355 177.367 176.870 0.237 0.000 1.148 533 L CA -0.224 54.697 54.840 0.136 0.000 0.825 533 L CB 0.461 42.571 42.059 0.084 0.000 1.117 533 L HN 0.027 nan 8.230 nan 0.000 0.456 534 K N 3.522 124.086 120.400 0.273 0.000 2.323 534 K HA 0.399 4.720 4.320 0.002 0.000 0.259 534 K C -0.997 175.756 176.600 0.255 0.000 0.947 534 K CA -0.638 55.794 56.287 0.242 0.000 0.819 534 K CB 1.363 33.948 32.500 0.142 0.000 1.109 534 K HN 0.383 nan 8.250 nan 0.000 0.429 535 F N 2.317 122.283 119.950 0.026 0.000 2.484 535 F HA 0.382 4.909 4.527 0.000 0.000 0.360 535 F C 0.257 175.965 175.800 -0.154 0.000 1.101 535 F CA -0.073 57.751 58.000 -0.292 0.000 1.251 535 F CB 0.719 39.548 39.000 -0.285 0.000 1.132 535 F HN 0.699 nan 8.300 nan 0.000 0.570 536 E N 3.910 123.569 120.200 -0.900 0.000 2.331 536 E HA 0.479 4.830 4.350 0.002 0.000 0.275 536 E C -1.597 174.472 176.600 -0.884 0.000 0.895 536 E CA -1.004 54.983 56.400 -0.688 0.000 0.753 536 E CB 2.657 32.211 29.700 -0.244 0.000 1.216 536 E HN 0.324 nan 8.360 nan 0.000 0.434 537 V N 3.112 122.585 119.914 -0.735 0.000 2.495 537 V HA 0.497 4.618 4.120 0.002 0.000 0.298 537 V C -0.955 174.872 176.094 -0.444 0.000 1.031 537 V CA -0.599 61.435 62.300 -0.443 0.000 0.871 537 V CB 0.743 32.376 31.823 -0.315 0.000 0.988 537 V HN 0.514 nan 8.190 nan 0.000 0.432 538 F N 2.020 121.940 119.950 -0.050 0.000 2.538 538 F HA 0.614 5.142 4.527 0.001 0.000 0.325 538 F C 0.430 176.093 175.800 -0.229 0.000 1.066 538 F CA -0.650 57.294 58.000 -0.092 0.000 0.946 538 F CB 1.806 40.732 39.000 -0.123 0.000 1.199 538 F HN 0.374 nan 8.300 nan 0.000 0.473 539 Q N 1.870 121.584 119.800 -0.143 0.000 2.215 539 Q HA 0.405 4.747 4.340 0.002 0.000 0.256 539 Q C -2.542 173.254 176.000 -0.340 0.000 0.972 539 Q CA -2.234 53.238 55.803 -0.553 0.000 0.889 539 Q CB 1.331 29.791 28.738 -0.463 0.000 1.281 539 Q HN 0.206 nan 8.270 nan 0.000 0.456 540 P HA -0.092 nan 4.420 nan 0.000 0.262 540 P C 0.427 177.644 177.300 -0.139 0.000 1.182 540 P CA 1.387 64.365 63.100 -0.203 0.000 0.761 540 P CB 0.293 31.906 31.700 -0.144 0.000 0.795 541 G N 2.237 110.960 108.800 -0.130 0.000 2.234 541 G HA2 -0.201 3.760 3.960 0.002 0.000 0.235 541 G HA3 -0.201 3.760 3.960 0.002 0.000 0.235 541 G C -0.030 174.834 174.900 -0.059 0.000 0.997 541 G CA -0.330 44.719 45.100 -0.086 0.000 0.623 541 G HN 0.497 nan 8.290 nan 0.000 0.514 542 D N 0.306 120.661 120.400 -0.075 0.000 2.458 542 D HA 0.314 4.956 4.640 0.002 0.000 0.243 542 D C 0.127 176.357 176.300 -0.117 0.000 1.146 542 D CA 0.253 54.250 54.000 -0.004 0.000 0.877 542 D CB 0.147 40.997 40.800 0.084 0.000 1.176 542 D HN 0.324 nan 8.370 nan 0.000 0.461 543 Y N 2.580 122.817 120.300 -0.106 0.000 2.613 543 Y HA 0.113 4.667 4.550 0.006 0.000 0.354 543 Y C 1.530 177.318 175.900 -0.186 0.000 1.063 543 Y CA -0.477 57.535 58.100 -0.147 0.000 1.384 543 Y CB 0.110 38.510 38.460 -0.099 0.000 1.199 543 Y HN 0.379 nan 8.280 nan 0.000 0.517 544 I N 2.448 122.818 120.570 -0.335 0.000 2.252 544 I HA -0.178 3.993 4.170 0.002 0.000 0.245 544 I C 0.422 176.400 176.117 -0.232 0.000 1.102 544 I CA 1.289 62.266 61.300 -0.538 0.000 1.385 544 I CB 0.069 37.475 38.000 -0.990 0.000 1.064 544 I HN 0.385 nan 8.210 nan 0.000 0.414 545 I N 0.102 120.589 120.570 -0.138 0.000 2.582 545 I HA 0.333 4.504 4.170 0.002 0.000 0.292 545 I C -0.392 175.763 176.117 0.062 0.000 1.066 545 I CA -0.594 60.712 61.300 0.010 0.000 1.053 545 I CB 2.063 40.093 38.000 0.051 0.000 1.241 545 I HN -0.059 nan 8.210 nan 0.000 0.421 546 R N 4.035 124.584 120.500 0.081 0.000 2.338 546 R HA 0.307 4.648 4.340 0.002 0.000 0.317 546 R C -0.393 175.935 176.300 0.046 0.000 0.968 546 R CA -0.781 55.369 56.100 0.083 0.000 0.849 546 R CB 1.816 32.136 30.300 0.034 0.000 1.128 546 R HN 0.556 nan 8.270 nan 0.000 0.448 547 E N 0.984 121.208 120.200 0.041 0.000 2.502 547 E HA -0.026 4.325 4.350 0.002 0.000 0.261 547 E C 0.684 177.290 176.600 0.010 0.000 0.974 547 E CA 1.332 57.744 56.400 0.021 0.000 0.936 547 E CB 0.357 30.066 29.700 0.015 0.000 0.926 547 E HN 0.802 nan 8.360 nan 0.000 0.459 548 G N 2.936 111.741 108.800 0.009 0.000 2.225 548 G HA2 -0.310 3.651 3.960 0.002 0.000 0.254 548 G HA3 -0.310 3.651 3.960 0.002 0.000 0.254 548 G C 0.402 175.305 174.900 0.006 0.000 0.988 548 G CA 0.525 45.627 45.100 0.005 0.000 0.625 548 G HN 0.823 nan 8.290 nan 0.000 0.527 549 T N -0.798 113.763 114.554 0.012 0.000 2.847 549 T HA 0.689 5.040 4.350 0.002 0.000 0.279 549 T C 0.798 175.507 174.700 0.015 0.000 0.984 549 T CA -0.633 61.475 62.100 0.014 0.000 0.988 549 T CB 1.638 70.519 68.868 0.021 0.000 1.040 549 T HN 0.479 nan 8.240 nan 0.000 0.528 550 I N 1.441 122.020 120.570 0.014 0.000 2.556 550 I HA 0.330 4.501 4.170 0.002 0.000 0.284 550 I C 1.244 177.369 176.117 0.013 0.000 1.114 550 I CA -0.178 61.129 61.300 0.011 0.000 1.418 550 I CB 0.393 38.398 38.000 0.009 0.000 1.394 550 I HN 0.890 nan 8.210 nan 0.000 0.552 551 G N 5.267 114.068 108.800 0.002 0.000 2.320 551 G HA2 0.329 4.291 3.960 0.002 0.000 0.300 551 G HA3 0.329 4.291 3.960 0.002 0.000 0.300 551 G C 0.294 175.174 174.900 -0.033 0.000 1.126 551 G CA -0.471 44.626 45.100 -0.006 0.000 0.896 551 G HN 0.733 nan 8.290 nan 0.000 0.436 552 K N 0.959 121.343 120.400 -0.027 0.000 2.402 552 K HA 0.190 4.511 4.320 0.002 0.000 0.204 552 K C 0.248 176.792 176.600 -0.094 0.000 1.056 552 K CA 0.308 56.569 56.287 -0.043 0.000 1.069 552 K CB 0.772 33.268 32.500 -0.008 0.000 0.888 552 K HN 0.385 nan 8.250 nan 0.000 0.546 553 K N 0.821 121.132 120.400 -0.148 0.000 2.556 553 K HA 0.401 4.722 4.320 0.002 0.000 0.274 553 K C -1.059 175.298 176.600 -0.405 0.000 0.966 553 K CA -0.668 55.440 56.287 -0.298 0.000 0.865 553 K CB 2.289 34.555 32.500 -0.391 0.000 1.444 553 K HN -0.058 nan 8.250 nan 0.000 0.433 554 M N -0.640 118.632 119.600 -0.546 0.000 2.796 554 M HA 0.624 5.106 4.480 0.002 0.000 0.303 554 M C -1.469 174.317 176.300 -0.857 0.000 1.240 554 M CA -0.667 54.277 55.300 -0.592 0.000 0.831 554 M CB 1.499 33.771 32.600 -0.546 0.000 1.750 554 M HN 0.506 nan 8.290 nan 0.000 0.484 555 Y N -0.120 119.755 120.300 -0.710 0.000 2.457 555 Y HA 0.634 5.186 4.550 0.003 0.000 0.343 555 Y C -1.592 173.865 175.900 -0.739 0.000 0.994 555 Y CA -0.516 57.184 58.100 -0.666 0.000 1.031 555 Y CB 2.051 39.879 38.460 -1.054 0.000 1.246 555 Y HN 0.537 nan 8.280 nan 0.000 0.449 556 F N 3.453 123.487 119.950 0.140 0.000 2.444 556 F HA 0.535 5.062 4.527 0.001 0.000 0.342 556 F C -0.075 175.914 175.800 0.316 0.000 1.121 556 F CA -0.864 57.297 58.000 0.269 0.000 0.997 556 F CB 1.090 40.304 39.000 0.357 0.000 1.130 556 F HN 0.223 nan 8.300 nan 0.000 0.454 557 I N 3.569 124.399 120.570 0.433 0.000 2.322 557 I HA 0.088 4.259 4.170 0.002 0.000 0.292 557 I C 1.112 177.465 176.117 0.394 0.000 1.060 557 I CA 0.107 61.633 61.300 0.376 0.000 1.309 557 I CB 1.262 39.442 38.000 0.300 0.000 1.415 557 I HN 0.806 nan 8.210 nan 0.000 0.492 558 Q N 4.893 124.956 119.800 0.439 0.000 2.033 558 Q HA -0.086 4.255 4.340 0.002 0.000 0.196 558 Q C -0.099 176.132 176.000 0.386 0.000 0.970 558 Q CA 1.296 57.359 55.803 0.433 0.000 0.828 558 Q CB 0.436 29.504 28.738 0.550 0.000 0.895 558 Q HN 0.700 nan 8.270 nan 0.000 0.440 559 H N -1.784 117.433 119.070 0.246 0.000 3.026 559 H HA 0.531 5.088 4.556 0.002 0.000 0.352 559 H C -0.880 174.554 175.328 0.176 0.000 1.090 559 H CA 0.435 56.596 56.048 0.187 0.000 1.268 559 H CB 1.817 31.680 29.762 0.169 0.000 1.816 559 H HN 0.450 nan 8.280 nan 0.000 0.518 560 G N 1.303 109.871 108.800 -0.386 0.000 2.369 560 G HA2 0.317 4.278 3.960 0.002 0.000 0.307 560 G HA3 0.317 4.278 3.960 0.002 0.000 0.307 560 G C -2.114 172.704 174.900 -0.138 0.000 1.327 560 G CA -0.293 44.664 45.100 -0.238 0.000 0.963 560 G HN 0.677 nan 8.290 nan 0.000 0.590 561 V N 0.262 120.115 119.914 -0.101 0.000 2.638 561 V HA 0.780 4.901 4.120 0.002 0.000 0.306 561 V C 0.453 176.472 176.094 -0.125 0.000 1.052 561 V CA -0.221 62.023 62.300 -0.094 0.000 0.885 561 V CB 1.236 33.007 31.823 -0.087 0.000 0.999 561 V HN 1.791 nan 8.190 nan 0.000 0.424 562 V N 1.620 121.434 119.914 -0.167 0.000 2.960 562 V HA 0.849 4.970 4.120 0.002 0.000 0.315 562 V C -0.215 175.708 176.094 -0.285 0.000 1.087 562 V CA -0.456 61.676 62.300 -0.279 0.000 0.982 562 V CB 2.329 33.884 31.823 -0.446 0.000 1.039 562 V HN 0.711 nan 8.190 nan 0.000 0.437 563 S N 1.748 117.255 115.700 -0.322 0.000 2.449 563 S HA 0.669 5.141 4.470 0.002 0.000 0.310 563 S C -0.419 173.987 174.600 -0.324 0.000 1.096 563 S CA -0.493 57.543 58.200 -0.273 0.000 1.095 563 S CB 1.487 64.553 63.200 -0.224 0.000 1.007 563 S HN 0.785 nan 8.310 nan 0.000 0.474 564 V N 5.361 125.116 119.914 -0.264 0.000 2.406 564 V HA 0.367 4.488 4.120 0.002 0.000 0.272 564 V C -0.343 175.656 176.094 -0.158 0.000 1.043 564 V CA -0.360 61.799 62.300 -0.235 0.000 0.915 564 V CB 0.442 32.150 31.823 -0.191 0.000 0.988 564 V HN 0.681 nan 8.190 nan 0.000 0.466 565 L N 5.829 126.970 121.223 -0.138 0.000 2.319 565 L HA 0.679 5.020 4.340 0.002 0.000 0.281 565 L C 0.143 176.985 176.870 -0.046 0.000 1.005 565 L CA -0.288 54.502 54.840 -0.083 0.000 0.828 565 L CB 1.953 43.973 42.059 -0.065 0.000 1.227 565 L HN 0.762 nan 8.230 nan 0.000 0.415 566 T N -1.073 113.459 114.554 -0.037 0.000 2.876 566 T HA 0.732 5.083 4.350 0.002 0.000 0.289 566 T C -0.008 174.682 174.700 -0.017 0.000 1.014 566 T CA -0.747 61.340 62.100 -0.023 0.000 0.986 566 T CB 1.887 70.741 68.868 -0.024 0.000 1.021 566 T HN 0.530 nan 8.240 nan 0.000 0.458 570 K N 2.242 122.625 120.400 -0.028 0.000 2.436 570 K HA 0.421 4.743 4.320 0.002 0.000 0.275 570 K C 0.387 176.960 176.600 -0.045 0.000 0.999 570 K CA 0.338 56.605 56.287 -0.034 0.000 0.980 570 K CB -0.643 31.838 32.500 -0.031 0.000 0.919 570 K HN 0.986 nan 8.250 nan 0.000 0.484 571 E N 1.722 121.890 120.200 -0.054 0.000 2.442 571 E HA 0.129 4.481 4.350 0.002 0.000 0.262 571 E C -0.606 175.949 176.600 -0.075 0.000 1.004 571 E CA 0.083 56.439 56.400 -0.074 0.000 0.928 571 E CB 0.252 29.901 29.700 -0.086 0.000 0.937 571 E HN 0.544 nan 8.360 nan 0.000 0.446 572 M N 3.098 122.644 119.600 -0.090 0.000 2.227 572 M HA 0.301 4.782 4.480 0.002 0.000 0.335 572 M C -0.358 175.876 176.300 -0.111 0.000 1.053 572 M CA -0.560 54.689 55.300 -0.086 0.000 0.973 572 M CB 1.868 34.422 32.600 -0.077 0.000 1.623 572 M HN 0.346 nan 8.290 nan 0.000 0.434 573 K N 3.444 123.787 120.400 -0.095 0.000 2.143 573 K HA 0.711 5.033 4.320 0.002 0.000 0.272 573 K C -1.121 175.422 176.600 -0.094 0.000 1.001 573 K CA -0.357 55.867 56.287 -0.106 0.000 0.915 573 K CB 1.348 33.799 32.500 -0.083 0.000 1.047 573 K HN 0.591 nan 8.250 nan 0.000 0.458 574 L N 0.938 122.095 121.223 -0.109 0.000 2.370 574 L HA 0.487 4.828 4.340 0.002 0.000 0.266 574 L C -0.171 176.682 176.870 -0.028 0.000 1.002 574 L CA -0.530 54.275 54.840 -0.058 0.000 0.818 574 L CB 2.109 44.142 42.059 -0.044 0.000 1.325 574 L HN 0.631 nan 8.230 nan 0.000 0.418 575 S N -0.565 115.143 115.700 0.014 0.000 2.903 575 S HA 0.371 4.843 4.470 0.002 0.000 0.314 575 S C -1.632 173.015 174.600 0.078 0.000 1.177 575 S CA -0.706 57.507 58.200 0.022 0.000 0.859 575 S CB 1.298 64.495 63.200 -0.005 0.000 1.265 575 S HN 0.661 nan 8.310 nan 0.000 0.584 576 D N 1.199 121.646 120.400 0.078 0.000 2.658 576 D HA 0.373 5.014 4.640 0.002 0.000 0.230 576 D C 1.062 177.448 176.300 0.144 0.000 1.118 576 D CA 2.267 56.352 54.000 0.142 0.000 0.848 576 D CB -0.199 40.697 40.800 0.159 0.000 1.160 576 D HN 1.029 nan 8.370 nan 0.000 0.497 577 G N 1.237 110.153 108.800 0.194 0.000 2.141 577 G HA2 -0.211 3.750 3.960 0.002 0.000 0.231 577 G HA3 -0.211 3.750 3.960 0.002 0.000 0.231 577 G C 0.332 175.329 174.900 0.163 0.000 0.984 577 G CA 0.362 45.572 45.100 0.185 0.000 0.660 577 G HN 0.901 nan 8.290 nan 0.000 0.525 578 S N -0.548 115.253 115.700 0.168 0.000 2.689 578 S HA 0.922 5.394 4.470 0.002 0.000 0.306 578 S C -0.434 174.292 174.600 0.209 0.000 1.104 578 S CA -0.243 58.012 58.200 0.091 0.000 0.973 578 S CB 2.323 65.548 63.200 0.042 0.000 1.121 578 S HN 1.626 nan 8.310 nan 0.000 0.523 579 Y N -0.929 119.435 120.300 0.106 0.000 2.605 579 Y HA 0.901 5.454 4.550 0.005 0.000 0.343 579 Y C -0.972 174.946 175.900 0.030 0.000 1.036 579 Y CA -2.183 55.869 58.100 -0.080 0.000 1.065 579 Y CB 0.746 38.983 38.460 -0.372 0.000 1.288 579 Y HN 0.904 nan 8.280 nan 0.000 0.481 580 F N -2.142 117.913 119.950 0.175 0.000 2.711 580 F HA 0.773 5.302 4.527 0.003 0.000 0.313 580 F C 0.448 176.301 175.800 0.088 0.000 1.141 580 F CA -1.264 56.803 58.000 0.111 0.000 0.941 580 F CB 1.606 40.614 39.000 0.015 0.000 1.349 580 F HN 1.096 nan 8.300 nan 0.000 0.464 581 G N 0.345 109.311 108.800 0.277 0.000 2.176 581 G HA2 -0.289 3.673 3.960 0.002 0.000 0.253 581 G HA3 -0.289 3.673 3.960 0.002 0.000 0.253 581 G C 0.809 175.667 174.900 -0.070 0.000 0.979 581 G CA 0.418 45.590 45.100 0.120 0.000 0.641 581 G HN 1.143 nan 8.290 nan 0.000 0.530 582 E N 0.897 121.076 120.200 -0.036 0.000 2.208 582 E HA -0.003 4.348 4.350 0.002 0.000 0.193 582 E C 2.456 178.989 176.600 -0.111 0.000 0.988 582 E CA 1.056 57.366 56.400 -0.150 0.000 0.828 582 E CB -0.340 29.423 29.700 0.105 0.000 0.763 582 E HN 0.611 nan 8.360 nan 0.000 0.478 583 I N 1.420 121.987 120.570 -0.005 0.000 2.202 583 I HA -0.217 3.954 4.170 0.002 0.000 0.242 583 I C 2.514 178.614 176.117 -0.029 0.000 1.091 583 I CA 1.205 62.512 61.300 0.012 0.000 1.368 583 I CB -0.348 37.676 38.000 0.039 0.000 1.058 583 I HN 0.020 nan 8.210 nan 0.000 0.410 584 S N 0.880 116.551 115.700 -0.048 0.000 2.382 584 S HA -0.137 4.334 4.470 0.002 0.000 0.228 584 S C 1.927 176.464 174.600 -0.104 0.000 1.027 584 S CA 1.272 59.438 58.200 -0.057 0.000 0.991 584 S CB -0.262 62.911 63.200 -0.045 0.000 0.823 584 S HN 0.201 nan 8.310 nan 0.000 0.469 585 L N 1.184 122.272 121.223 -0.226 0.000 2.083 585 L HA -0.007 4.334 4.340 0.002 0.000 0.209 585 L C 2.056 178.828 176.870 -0.164 0.000 1.083 585 L CA 1.406 56.034 54.840 -0.353 0.000 0.752 585 L CB -0.746 40.754 42.059 -0.932 0.000 0.899 585 L HN 0.301 nan 8.230 nan 0.000 0.433 586 L N -1.465 119.702 121.223 -0.093 0.000 2.072 586 L HA -0.144 4.197 4.340 0.002 0.000 0.205 586 L C 2.342 179.247 176.870 0.058 0.000 1.079 586 L CA 1.722 56.605 54.840 0.073 0.000 0.752 586 L CB -0.729 41.393 42.059 0.105 0.000 0.906 586 L HN 0.445 nan 8.230 nan 0.000 0.436 587 T N -4.542 110.027 114.554 0.024 0.000 3.015 587 T HA 0.102 4.453 4.350 0.002 0.000 0.250 587 T C 1.194 175.905 174.700 0.018 0.000 1.057 587 T CA -0.185 61.931 62.100 0.027 0.000 1.066 587 T CB 0.169 69.050 68.868 0.023 0.000 0.959 587 T HN 0.233 nan 8.240 nan 0.000 0.488 588 R N 0.373 120.876 120.500 0.005 0.000 3.989 588 R HA -0.115 4.227 4.340 0.002 0.000 0.377 588 R C 0.808 177.109 176.300 0.002 0.000 1.158 588 R CA 0.415 56.516 56.100 0.002 0.000 1.035 588 R CB -2.282 28.025 30.300 0.012 0.000 1.557 588 R HN 0.639 nan 8.270 nan 0.000 0.551 589 G N 0.531 109.333 108.800 0.003 0.000 2.580 589 G HA2 0.439 4.400 3.960 0.002 0.000 0.278 589 G HA3 0.439 4.400 3.960 0.002 0.000 0.278 589 G C 0.181 175.082 174.900 0.002 0.000 1.212 589 G CA -0.707 44.395 45.100 0.005 0.000 0.939 589 G HN -0.056 nan 8.290 nan 0.000 0.513 590 R N -0.115 120.388 120.500 0.005 0.000 2.707 590 R HA 0.181 4.522 4.340 0.002 0.000 0.270 590 R C 0.464 176.769 176.300 0.009 0.000 1.083 590 R CA -0.545 55.559 56.100 0.006 0.000 1.182 590 R CB 0.223 30.527 30.300 0.006 0.000 1.084 590 R HN 0.433 nan 8.270 nan 0.000 0.528 591 R N 1.108 121.616 120.500 0.014 0.000 2.538 591 R HA -0.035 4.306 4.340 0.002 0.000 0.282 591 R C 1.142 177.451 176.300 0.016 0.000 1.009 591 R CA 0.448 56.560 56.100 0.021 0.000 1.063 591 R CB -0.198 30.121 30.300 0.031 0.000 0.945 591 R HN 0.777 nan 8.270 nan 0.000 0.414 592 T N -1.477 113.087 114.554 0.016 0.000 3.081 592 T HA 0.328 4.679 4.350 0.002 0.000 0.255 592 T C 0.660 175.362 174.700 0.003 0.000 1.113 592 T CA 0.417 62.523 62.100 0.010 0.000 1.082 592 T CB 0.351 69.227 68.868 0.013 0.000 0.939 592 T HN 0.637 nan 8.240 nan 0.000 0.506 593 A N 0.200 123.022 122.820 0.002 0.000 2.610 593 A HA 0.686 5.008 4.320 0.002 0.000 0.291 593 A C -0.587 176.990 177.584 -0.011 0.000 1.086 593 A CA -0.838 51.191 52.037 -0.013 0.000 0.677 593 A CB 1.130 20.108 19.000 -0.036 0.000 1.278 593 A HN 0.169 nan 8.150 nan 0.000 0.414 594 S N -0.533 115.160 115.700 -0.012 0.000 2.610 594 S HA 0.622 5.093 4.470 0.002 0.000 0.273 594 S C -0.468 174.036 174.600 -0.158 0.000 1.274 594 S CA -0.398 57.799 58.200 -0.005 0.000 1.023 594 S CB 1.265 64.556 63.200 0.152 0.000 0.962 594 S HN 0.875 nan 8.310 nan 0.000 0.523 595 V N 2.914 122.672 119.914 -0.260 0.000 2.483 595 V HA 0.529 4.650 4.120 0.002 0.000 0.297 595 V C -0.162 175.573 176.094 -0.598 0.000 1.027 595 V CA -0.752 61.252 62.300 -0.494 0.000 0.855 595 V CB 1.461 32.847 31.823 -0.729 0.000 0.995 595 V HN 0.804 nan 8.190 nan 0.000 0.424 596 R N 3.681 123.793 120.500 -0.647 0.000 2.534 596 R HA 0.802 5.143 4.340 0.002 0.000 0.301 596 R C -0.095 175.909 176.300 -0.493 0.000 0.961 596 R CA -0.382 55.289 56.100 -0.714 0.000 0.871 596 R CB 1.730 31.471 30.300 -0.932 0.000 1.170 596 R HN 0.843 nan 8.270 nan 0.000 0.446 597 A N 3.231 125.807 122.820 -0.408 0.000 2.492 597 A HA 0.107 4.428 4.320 0.002 0.000 0.254 597 A C -0.137 177.314 177.584 -0.221 0.000 1.091 597 A CA -0.209 51.662 52.037 -0.277 0.000 0.768 597 A CB 0.270 19.156 19.000 -0.191 0.000 1.028 597 A HN 0.930 nan 8.150 nan 0.000 0.498 598 D N 0.540 120.834 120.400 -0.178 0.000 2.262 598 D HA 0.045 4.686 4.640 0.002 0.000 0.212 598 D C 1.193 177.442 176.300 -0.086 0.000 0.964 598 D CA 1.933 55.855 54.000 -0.130 0.000 0.875 598 D CB 0.090 40.820 40.800 -0.116 0.000 0.996 598 D HN 0.723 nan 8.370 nan 0.000 0.497 599 T N -2.647 111.866 114.554 -0.068 0.000 2.927 599 T HA 0.394 4.745 4.350 0.002 0.000 0.286 599 T C -0.067 174.630 174.700 -0.005 0.000 1.040 599 T CA -0.842 61.256 62.100 -0.004 0.000 1.010 599 T CB 0.939 69.821 68.868 0.023 0.000 1.177 599 T HN -0.136 nan 8.240 nan 0.000 0.546 600 Y N 1.165 121.457 120.300 -0.014 0.000 2.881 600 Y HA 0.272 4.821 4.550 -0.002 0.000 0.335 600 Y C 0.922 176.851 175.900 0.048 0.000 1.263 600 Y CA 0.935 59.030 58.100 -0.009 0.000 1.572 600 Y CB 0.209 38.635 38.460 -0.057 0.000 1.237 600 Y HN 0.627 nan 8.280 nan 0.000 0.568 601 S N 4.829 120.642 115.700 0.188 0.000 2.594 601 S HA 0.526 4.997 4.470 0.002 0.000 0.296 601 S C -0.686 174.034 174.600 0.200 0.000 1.124 601 S CA -1.064 57.239 58.200 0.172 0.000 1.011 601 S CB 1.086 64.356 63.200 0.117 0.000 1.016 601 S HN 0.482 nan 8.310 nan 0.000 0.485 602 R N 2.741 123.374 120.500 0.221 0.000 2.239 602 R HA 0.567 4.908 4.340 0.002 0.000 0.332 602 R C -0.858 175.560 176.300 0.198 0.000 0.988 602 R CA -0.272 55.929 56.100 0.168 0.000 0.859 602 R CB 0.600 31.139 30.300 0.399 0.000 1.148 602 R HN 0.457 nan 8.270 nan 0.000 0.482 603 L N 2.686 123.927 121.223 0.030 0.000 2.323 603 L HA 0.555 4.896 4.340 0.002 0.000 0.265 603 L C -0.853 176.045 176.870 0.047 0.000 1.012 603 L CA -1.253 53.712 54.840 0.209 0.000 0.820 603 L CB 1.494 43.764 42.059 0.351 0.000 1.334 603 L HN 0.452 nan 8.230 nan 0.000 0.427 604 Y N 0.054 120.590 120.300 0.393 0.000 2.335 604 Y HA 0.355 4.905 4.550 0.000 0.000 0.338 604 Y C 0.446 176.545 175.900 0.332 0.000 0.977 604 Y CA -0.554 57.762 58.100 0.360 0.000 1.114 604 Y CB 2.189 40.844 38.460 0.324 0.000 1.182 604 Y HN 0.530 nan 8.280 nan 0.000 0.463 605 S N 3.457 119.335 115.700 0.296 0.000 2.608 605 S HA 0.778 5.249 4.470 0.002 0.000 0.291 605 S C -1.299 173.342 174.600 0.069 0.000 1.146 605 S CA -0.725 57.472 58.200 -0.005 0.000 1.043 605 S CB 1.824 64.915 63.200 -0.181 0.000 1.037 605 S HN 0.573 nan 8.310 nan 0.000 0.520 606 L N 2.480 123.676 121.223 -0.046 0.000 2.406 606 L HA 0.572 4.913 4.340 0.002 0.000 0.272 606 L C 0.027 176.855 176.870 -0.069 0.000 0.980 606 L CA -0.126 54.743 54.840 0.048 0.000 0.831 606 L CB 1.959 44.159 42.059 0.236 0.000 1.253 606 L HN 1.020 nan 8.230 nan 0.000 0.406 607 S N 3.175 118.861 115.700 -0.023 0.000 2.585 607 S HA 0.162 4.633 4.470 0.002 0.000 0.273 607 S C 1.228 175.818 174.600 -0.017 0.000 1.339 607 S CA 0.086 58.263 58.200 -0.040 0.000 1.028 607 S CB 1.446 64.645 63.200 -0.002 0.000 0.906 607 S HN 0.753 nan 8.310 nan 0.000 0.528 608 V N 1.377 121.262 119.914 -0.048 0.000 2.392 608 V HA -0.167 3.954 4.120 0.002 0.000 0.249 608 V C 1.813 177.955 176.094 0.080 0.000 1.059 608 V CA 2.530 64.817 62.300 -0.022 0.000 1.051 608 V CB -0.999 30.792 31.823 -0.053 0.000 0.658 608 V HN 0.958 nan 8.190 nan 0.000 0.455 609 D N 0.139 120.571 120.400 0.054 0.000 2.117 609 D HA -0.128 4.513 4.640 0.002 0.000 0.197 609 D C 2.047 178.395 176.300 0.079 0.000 0.987 609 D CA 1.394 55.431 54.000 0.061 0.000 0.829 609 D CB -0.405 40.419 40.800 0.040 0.000 0.961 609 D HN 0.455 nan 8.370 nan 0.000 0.460 610 N N 0.061 118.810 118.700 0.081 0.000 2.142 610 N HA -0.127 4.614 4.740 0.002 0.000 0.186 610 N C 1.691 177.275 175.510 0.123 0.000 1.023 610 N CA 0.269 53.369 53.050 0.084 0.000 0.852 610 N CB -0.563 37.966 38.487 0.069 0.000 0.998 610 N HN 0.176 nan 8.380 nan 0.000 0.424 611 F N 2.141 122.073 119.950 -0.030 0.000 2.065 611 F HA -0.237 4.292 4.527 0.002 0.000 0.298 611 F C 1.873 177.658 175.800 -0.026 0.000 1.112 611 F CA 1.770 59.733 58.000 -0.061 0.000 1.212 611 F CB -0.534 38.379 39.000 -0.145 0.000 0.975 611 F HN 0.083 nan 8.300 nan 0.000 0.476 612 N N -0.368 118.417 118.700 0.142 0.000 2.166 612 N HA -0.212 4.529 4.740 0.002 0.000 0.186 612 N C 1.894 177.400 175.510 -0.007 0.000 1.019 612 N CA 1.109 54.175 53.050 0.027 0.000 0.856 612 N CB -0.310 38.233 38.487 0.094 0.000 0.993 612 N HN 0.483 nan 8.380 nan 0.000 0.426 613 E N 0.826 121.043 120.200 0.027 0.000 2.051 613 E HA -0.159 4.192 4.350 0.002 0.000 0.192 613 E C 1.795 178.419 176.600 0.040 0.000 0.991 613 E CA 0.997 57.414 56.400 0.028 0.000 0.799 613 E CB 0.153 29.875 29.700 0.037 0.000 0.748 613 E HN 0.103 nan 8.360 nan 0.000 0.449 614 V N 1.403 121.348 119.914 0.052 0.000 2.343 614 V HA -0.252 3.869 4.120 0.002 0.000 0.247 614 V C 2.406 178.616 176.094 0.194 0.000 1.051 614 V CA 1.431 63.818 62.300 0.144 0.000 1.036 614 V CB -0.390 31.501 31.823 0.114 0.000 0.654 614 V HN 0.354 nan 8.190 nan 0.000 0.451 615 L N 0.097 121.329 121.223 0.015 0.000 2.376 615 L HA -0.071 4.270 4.340 0.002 0.000 0.219 615 L C 2.899 179.767 176.870 -0.002 0.000 1.133 615 L CA 1.249 56.082 54.840 -0.012 0.000 0.816 615 L CB -0.953 40.961 42.059 -0.242 0.000 0.933 615 L HN 0.551 nan 8.230 nan 0.000 0.449 616 E N 0.752 120.948 120.200 -0.008 0.000 2.106 616 E HA -0.287 4.064 4.350 0.002 0.000 0.192 616 E C 1.991 178.558 176.600 -0.054 0.000 0.984 616 E CA 1.526 57.913 56.400 -0.021 0.000 0.806 616 E CB -0.403 29.289 29.700 -0.014 0.000 0.750 616 E HN 0.667 nan 8.360 nan 0.000 0.458 617 E N -1.923 118.241 120.200 -0.061 0.000 2.170 617 E HA -0.003 4.348 4.350 0.002 0.000 0.191 617 E C -0.175 176.119 176.600 -0.509 0.000 0.981 617 E CA 0.380 56.618 56.400 -0.270 0.000 0.830 617 E CB 0.115 29.646 29.700 -0.281 0.000 0.775 617 E HN 0.648 nan 8.360 nan 0.000 0.470 618 Y N 0.047 120.377 120.300 0.051 0.000 2.562 618 Y HA 0.269 4.821 4.550 0.003 0.000 0.363 618 Y C -1.961 173.916 175.900 -0.038 0.000 0.991 618 Y CA -2.128 55.986 58.100 0.024 0.000 1.121 618 Y CB 1.221 39.746 38.460 0.109 0.000 1.159 618 Y HN 0.123 nan 8.280 nan 0.000 0.651 619 P HA -0.180 nan 4.420 nan 0.000 0.218 619 P C 1.460 178.761 177.300 0.001 0.000 1.149 619 P CA 1.526 64.628 63.100 0.003 0.000 0.817 619 P CB 0.381 32.072 31.700 -0.015 0.000 0.785 620 M N -1.814 117.782 119.600 -0.007 0.000 2.476 620 M HA 0.033 4.514 4.480 0.002 0.000 0.262 620 M C 1.769 178.033 176.300 -0.060 0.000 1.079 620 M CA 0.946 56.231 55.300 -0.025 0.000 1.104 620 M CB -1.251 31.333 32.600 -0.027 0.000 1.409 620 M HN -0.037 nan 8.290 nan 0.000 0.467 621 M N -0.809 118.726 119.600 -0.108 0.000 2.557 621 M HA -0.069 4.412 4.480 0.002 0.000 0.259 621 M C 1.932 178.242 176.300 0.015 0.000 1.086 621 M CA 0.858 56.029 55.300 -0.214 0.000 1.096 621 M CB -1.256 30.972 32.600 -0.621 0.000 1.424 621 M HN 0.305 nan 8.290 nan 0.000 0.488 622 R N 0.528 121.074 120.500 0.076 0.000 2.127 622 R HA -0.167 4.174 4.340 0.002 0.000 0.238 622 R C 2.256 178.677 176.300 0.202 0.000 1.134 622 R CA 1.424 57.636 56.100 0.186 0.000 0.975 622 R CB -0.162 30.188 30.300 0.083 0.000 0.865 622 R HN 0.299 nan 8.270 nan 0.000 0.447 623 R N 0.005 120.552 120.500 0.079 0.000 2.120 623 R HA -0.125 4.217 4.340 0.002 0.000 0.234 623 R C 2.022 178.345 176.300 0.038 0.000 1.123 623 R CA 1.442 57.574 56.100 0.054 0.000 0.975 623 R CB -0.254 30.052 30.300 0.009 0.000 0.866 623 R HN 0.305 nan 8.270 nan 0.000 0.446 624 A N 0.361 123.154 122.820 -0.045 0.000 1.902 624 A HA -0.151 4.170 4.320 0.002 0.000 0.217 624 A C 1.875 179.406 177.584 -0.088 0.000 1.181 624 A CA 1.300 53.248 52.037 -0.149 0.000 0.623 624 A CB -0.669 18.120 19.000 -0.351 0.000 0.818 624 A HN 0.373 nan 8.150 nan 0.000 0.443 625 F N 0.082 120.124 119.950 0.152 0.000 2.146 625 F HA -0.074 4.454 4.527 0.002 0.000 0.298 625 F C 2.404 178.316 175.800 0.186 0.000 1.096 625 F CA 1.578 59.715 58.000 0.229 0.000 1.275 625 F CB -0.537 38.623 39.000 0.266 0.000 1.008 625 F HN 0.270 nan 8.300 nan 0.000 0.480 626 E N -0.375 120.009 120.200 0.307 0.000 2.110 626 E HA -0.160 4.191 4.350 0.002 0.000 0.193 626 E C 2.131 178.810 176.600 0.133 0.000 0.988 626 E CA 1.728 58.246 56.400 0.196 0.000 0.804 626 E CB -0.322 29.466 29.700 0.146 0.000 0.745 626 E HN 0.290 nan 8.360 nan 0.000 0.458 627 T N 0.494 115.110 114.554 0.103 0.000 2.746 627 T HA -0.123 4.228 4.350 0.002 0.000 0.267 627 T C 2.038 176.773 174.700 0.058 0.000 1.039 627 T CA 0.956 63.091 62.100 0.059 0.000 1.142 627 T CB -0.138 68.746 68.868 0.026 0.000 0.866 627 T HN -0.019 nan 8.240 nan 0.000 0.444 628 V N 1.581 121.546 119.914 0.085 0.000 2.295 628 V HA -0.157 3.965 4.120 0.002 0.000 0.246 628 V C 2.853 178.997 176.094 0.083 0.000 1.049 628 V CA 1.715 64.052 62.300 0.063 0.000 1.024 628 V CB -1.148 30.721 31.823 0.076 0.000 0.648 628 V HN 0.520 nan 8.190 nan 0.000 0.447 629 A N -0.118 122.786 122.820 0.139 0.000 1.877 629 A HA -0.189 4.132 4.320 0.002 0.000 0.216 629 A C 2.173 179.800 177.584 0.072 0.000 1.186 629 A CA 2.015 54.121 52.037 0.115 0.000 0.620 629 A CB -0.559 18.525 19.000 0.139 0.000 0.822 629 A HN 0.506 nan 8.150 nan 0.000 0.443 630 I N -0.177 120.433 120.570 0.067 0.000 2.226 630 I HA -0.236 3.935 4.170 0.002 0.000 0.245 630 I C 1.883 178.018 176.117 0.029 0.000 1.100 630 I CA 1.471 62.798 61.300 0.045 0.000 1.374 630 I CB -0.442 37.583 38.000 0.042 0.000 1.057 630 I HN 0.239 nan 8.210 nan 0.000 0.413 631 D N 0.727 121.142 120.400 0.025 0.000 2.123 631 D HA -0.156 4.486 4.640 0.002 0.000 0.196 631 D C 2.369 178.673 176.300 0.007 0.000 0.992 631 D CA 1.253 55.259 54.000 0.010 0.000 0.833 631 D CB -0.175 40.626 40.800 0.001 0.000 0.954 631 D HN 0.290 nan 8.370 nan 0.000 0.455 632 R N -0.101 120.406 120.500 0.013 0.000 2.090 632 R HA 0.066 4.407 4.340 0.002 0.000 0.228 632 R C 2.547 178.853 176.300 0.010 0.000 1.110 632 R CA 0.394 56.498 56.100 0.008 0.000 0.973 632 R CB -0.220 30.089 30.300 0.015 0.000 0.869 632 R HN 0.186 nan 8.270 nan 0.000 0.440 633 L N 0.470 121.705 121.223 0.019 0.000 2.083 633 L HA -0.203 4.139 4.340 0.002 0.000 0.209 633 L C 2.060 178.936 176.870 0.010 0.000 1.083 633 L CA 1.384 56.234 54.840 0.016 0.000 0.752 633 L CB -0.406 41.667 42.059 0.024 0.000 0.899 633 L HN 0.184 nan 8.230 nan 0.000 0.433 634 D N -0.330 120.076 120.400 0.010 0.000 2.144 634 D HA -0.118 4.523 4.640 0.002 0.000 0.199 634 D C 1.455 177.755 176.300 0.000 0.000 0.984 634 D CA 0.878 54.881 54.000 0.005 0.000 0.834 634 D CB 0.281 41.085 40.800 0.005 0.000 0.955 634 D HN 0.099 nan 8.370 nan 0.000 0.465 635 R N 0.000 120.499 120.500 -0.002 0.000 2.786 635 R HA 0.000 4.341 4.340 0.002 0.000 0.208 635 R CA 0.000 56.096 56.100 -0.007 0.000 0.921 635 R CB 0.000 30.293 30.300 -0.012 0.000 0.687 635 R HN 0.000 nan 8.270 nan 0.000 0.535