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 1q3e_1_B DATA FIRST_RESID 443 DATA SEQUENCE DSSRRQYQEK YKQVEQYMSF HKLPADFRQK IHDYYEHRYQ GKMFDEDSIL DATA SEQUENCE GELNGPLREE IVNFNCRKLV ASMPLFANAD PNFVTAMLTK LKFEVFQPGD DATA SEQUENCE YIIREGTIGK KMYFIQHGVV SVLTXXXXEM KLSDGSYFGE ICLLTRGRRT DATA SEQUENCE ASVRADTYCR LYSLSVDNFN EVLEEYPMMR RAFETVAIDR LDR 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 0.000 176.290 176.300 -0.016 0.000 2.045 443 D CA 0.000 53.996 54.000 -0.007 0.000 0.868 443 D CB 0.000 40.798 40.800 -0.003 0.000 0.688 444 S N 0.520 116.212 115.700 -0.012 0.000 2.406 444 S HA -0.121 4.349 4.470 -0.000 0.000 0.228 444 S C 2.055 176.618 174.600 -0.063 0.000 1.020 444 S CA 1.845 60.032 58.200 -0.022 0.000 0.965 444 S CB -0.333 62.865 63.200 -0.004 0.000 0.798 444 S HN 0.260 nan 8.310 nan 0.000 0.488 445 S N 2.002 117.642 115.700 -0.100 0.000 2.406 445 S HA 0.057 4.527 4.470 -0.000 0.000 0.228 445 S C 1.963 176.429 174.600 -0.224 0.000 1.020 445 S CA 0.348 58.380 58.200 -0.280 0.000 0.965 445 S CB -0.447 62.488 63.200 -0.443 0.000 0.798 445 S HN 0.534 nan 8.310 nan 0.000 0.488 446 R N 0.652 121.084 120.500 -0.114 0.000 2.093 446 R HA 0.184 4.524 4.340 -0.000 0.000 0.224 446 R C 2.663 178.972 176.300 0.015 0.000 1.101 446 R CA 0.987 57.055 56.100 -0.053 0.000 0.979 446 R CB -0.214 30.060 30.300 -0.044 0.000 0.877 446 R HN 0.296 nan 8.270 nan 0.000 0.441 447 R N 1.129 121.621 120.500 -0.013 0.000 2.073 447 R HA -0.170 4.170 4.340 -0.000 0.000 0.234 447 R C 2.231 178.526 176.300 -0.010 0.000 1.134 447 R CA 1.775 57.873 56.100 -0.004 0.000 0.952 447 R CB -0.272 30.019 30.300 -0.015 0.000 0.850 447 R HN 0.184 nan 8.270 nan 0.000 0.433 448 Q N -1.242 118.536 119.800 -0.038 0.000 2.112 448 Q HA -0.271 4.069 4.340 -0.000 0.000 0.206 448 Q C 1.826 177.801 176.000 -0.041 0.000 0.987 448 Q CA 2.096 57.866 55.803 -0.056 0.000 0.858 448 Q CB -0.341 28.338 28.738 -0.099 0.000 0.905 448 Q HN 0.525 nan 8.270 nan 0.000 0.420 449 Y N 0.734 120.951 120.300 -0.140 0.000 2.070 449 Y HA -0.299 4.251 4.550 -0.000 0.000 0.280 449 Y C 2.312 178.176 175.900 -0.059 0.000 1.148 449 Y CA 2.069 60.102 58.100 -0.111 0.000 1.125 449 Y CB -0.230 38.166 38.460 -0.108 0.000 0.975 449 Y HN 0.170 nan 8.280 nan 0.000 0.492 450 Q N 0.690 120.514 119.800 0.041 0.000 2.077 450 Q HA -0.235 4.105 4.340 -0.000 0.000 0.206 450 Q C 2.077 178.027 176.000 -0.083 0.000 0.989 450 Q CA 2.298 58.088 55.803 -0.022 0.000 0.853 450 Q CB -0.473 28.299 28.738 0.056 0.000 0.907 450 Q HN 0.717 nan 8.270 nan 0.000 0.418 451 E N 0.317 120.472 120.200 -0.075 0.000 2.072 451 E HA -0.166 4.184 4.350 -0.000 0.000 0.191 451 E C 1.984 178.504 176.600 -0.132 0.000 0.985 451 E CA 0.887 57.238 56.400 -0.083 0.000 0.801 451 E CB -0.038 29.625 29.700 -0.061 0.000 0.750 451 E HN 0.042 nan 8.360 nan 0.000 0.452 452 K N 0.754 121.051 120.400 -0.171 0.000 2.097 452 K HA -0.180 4.140 4.320 -0.000 0.000 0.205 452 K C 1.830 178.238 176.600 -0.321 0.000 1.050 452 K CA 1.053 57.212 56.287 -0.213 0.000 0.938 452 K CB -0.413 31.964 32.500 -0.206 0.000 0.718 452 K HN 0.132 nan 8.250 nan 0.000 0.442 453 Y N 0.690 120.669 120.300 -0.536 0.000 2.373 453 Y HA -0.080 4.470 4.550 -0.000 0.000 0.293 453 Y C 2.097 177.795 175.900 -0.337 0.000 1.129 453 Y CA 2.176 59.907 58.100 -0.614 0.000 1.226 453 Y CB -0.288 37.714 38.460 -0.764 0.000 1.000 453 Y HN 0.121 nan 8.280 nan 0.000 0.549 454 K N 0.032 120.278 120.400 -0.256 0.000 2.097 454 K HA -0.145 4.175 4.320 -0.000 0.000 0.206 454 K C 2.082 178.544 176.600 -0.230 0.000 1.049 454 K CA 1.978 58.144 56.287 -0.201 0.000 0.933 454 K CB -1.657 nan 32.500 nan 0.000 0.717 454 K HN 0.588 nan 8.250 nan 0.000 0.442 455 Q N 0.261 119.931 119.800 -0.216 0.000 2.079 455 Q HA 0.036 4.376 4.340 -0.000 0.000 0.200 455 Q C 2.563 178.466 176.000 -0.162 0.000 0.974 455 Q CA 1.721 57.432 55.803 -0.152 0.000 0.840 455 Q CB -0.949 27.714 28.738 -0.125 0.000 0.898 455 Q HN 0.463 nan 8.270 nan 0.000 0.430 456 V N 1.133 120.850 119.914 -0.328 0.000 2.343 456 V HA -0.230 3.890 4.120 -0.000 0.000 0.247 456 V C 2.895 178.843 176.094 -0.244 0.000 1.051 456 V CA 2.479 64.583 62.300 -0.325 0.000 1.036 456 V CB -1.121 30.341 31.823 -0.602 0.000 0.654 456 V HN 0.868 nan 8.190 nan 0.000 0.451 457 E N -0.467 119.460 120.200 -0.455 0.000 2.106 457 E HA -0.295 4.055 4.350 -0.000 0.000 0.192 457 E C 1.976 178.547 176.600 -0.049 0.000 0.984 457 E CA 1.521 57.765 56.400 -0.260 0.000 0.806 457 E CB -0.598 28.919 29.700 -0.305 0.000 0.750 457 E HN 0.802 nan 8.360 nan 0.000 0.458 458 Q N -1.760 118.013 119.800 -0.045 0.000 2.230 458 Q HA -0.026 4.314 4.340 -0.000 0.000 0.202 458 Q C 2.097 178.155 176.000 0.096 0.000 0.963 458 Q CA 1.254 57.066 55.803 0.015 0.000 0.866 458 Q CB -0.209 28.515 28.738 -0.024 0.000 0.931 458 Q HN 0.778 nan 8.270 nan 0.000 0.452 459 Y N 0.885 121.189 120.300 0.007 0.000 2.220 459 Y HA -0.129 4.421 4.550 0.000 0.000 0.291 459 Y C 1.938 177.991 175.900 0.255 0.000 1.129 459 Y CA 1.437 59.611 58.100 0.123 0.000 1.161 459 Y CB 0.012 38.535 38.460 0.104 0.000 0.997 459 Y HN -0.014 nan 8.280 nan 0.000 0.522 460 M N -0.996 118.835 119.600 0.384 0.000 2.175 460 M HA -0.172 4.308 4.480 -0.000 0.000 0.264 460 M C 2.539 178.943 176.300 0.175 0.000 1.063 460 M CA 1.710 57.201 55.300 0.319 0.000 1.119 460 M CB -0.510 32.266 32.600 0.294 0.000 1.377 460 M HN 0.326 nan 8.290 nan 0.000 0.415 461 S N 0.573 116.348 115.700 0.125 0.000 2.368 461 S HA -0.156 4.314 4.470 -0.000 0.000 0.224 461 S C 1.774 176.402 174.600 0.048 0.000 1.029 461 S CA 1.061 59.308 58.200 0.078 0.000 0.988 461 S CB -0.357 62.882 63.200 0.065 0.000 0.838 461 S HN 0.470 nan 8.310 nan 0.000 0.462 462 F N 2.282 122.144 119.950 -0.147 0.000 2.161 462 F HA -0.069 4.458 4.527 -0.000 0.000 0.300 462 F C 2.135 177.717 175.800 -0.364 0.000 1.089 462 F CA 1.885 59.714 58.000 -0.284 0.000 1.282 462 F CB -0.418 38.328 39.000 -0.424 0.000 1.010 462 F HN 0.386 nan 8.300 nan 0.000 0.485 463 H N 0.489 119.442 119.070 -0.195 0.000 2.533 463 H HA 0.185 4.741 4.556 0.000 0.000 0.271 463 H C 1.399 176.629 175.328 -0.165 0.000 1.000 463 H CA 0.810 56.699 56.048 -0.265 0.000 1.149 463 H CB -0.624 28.995 29.762 -0.239 0.000 1.375 463 H HN 0.187 nan 8.280 nan 0.000 0.582 464 K N 0.498 120.873 120.400 -0.041 0.000 3.035 464 K HA -0.196 4.124 4.320 -0.000 0.000 0.262 464 K C 0.044 176.664 176.600 0.032 0.000 1.024 464 K CA 0.839 57.116 56.287 -0.017 0.000 0.748 464 K CB -2.954 29.509 32.500 -0.063 0.000 1.247 464 K HN 0.099 nan 8.250 nan 0.000 0.482 465 L N -0.245 121.034 121.223 0.094 0.000 2.456 465 L HA 0.337 4.677 4.340 -0.000 0.000 0.272 465 L C -1.527 175.429 176.870 0.144 0.000 1.189 465 L CA -1.676 53.244 54.840 0.133 0.000 0.846 465 L CB 0.627 42.863 42.059 0.296 0.000 1.111 465 L HN 0.237 nan 8.230 nan 0.000 0.475 466 P HA 0.012 nan 4.420 nan 0.000 0.268 466 P C -0.013 177.386 177.300 0.164 0.000 1.208 466 P CA 0.106 63.281 63.100 0.124 0.000 0.777 466 P CB 0.614 32.379 31.700 0.110 0.000 0.875 467 A N 2.225 125.113 122.820 0.115 0.000 1.940 467 A HA -0.197 4.123 4.320 -0.000 0.000 0.219 467 A C 2.113 179.765 177.584 0.114 0.000 1.176 467 A CA 2.423 54.523 52.037 0.104 0.000 0.631 467 A CB -1.934 17.109 19.000 0.071 0.000 0.814 467 A HN 0.607 nan 8.150 nan 0.000 0.446 468 D N -1.383 119.090 120.400 0.122 0.000 2.117 468 D HA -0.165 4.475 4.640 -0.000 0.000 0.197 468 D C 1.847 178.242 176.300 0.158 0.000 0.987 468 D CA 1.484 55.556 54.000 0.120 0.000 0.829 468 D CB -0.537 40.332 40.800 0.115 0.000 0.961 468 D HN 0.483 nan 8.370 nan 0.000 0.460 469 F N 0.915 120.909 119.950 0.074 0.000 2.186 469 F HA 0.055 4.582 4.527 -0.000 0.000 0.299 469 F C 2.545 178.423 175.800 0.130 0.000 1.090 469 F CA 1.105 59.158 58.000 0.089 0.000 1.307 469 F CB 0.003 39.047 39.000 0.074 0.000 1.019 469 F HN -0.028 nan 8.300 nan 0.000 0.489 470 R N -0.456 120.118 120.500 0.123 0.000 2.120 470 R HA -0.188 4.152 4.340 -0.000 0.000 0.234 470 R C 2.122 178.478 176.300 0.093 0.000 1.123 470 R CA 1.423 57.578 56.100 0.091 0.000 0.975 470 R CB -0.523 29.867 30.300 0.150 0.000 0.866 470 R HN 0.283 nan 8.270 nan 0.000 0.446 471 Q N 1.381 121.225 119.800 0.073 0.000 2.123 471 Q HA -0.111 4.229 4.340 -0.000 0.000 0.199 471 Q C 1.840 177.909 176.000 0.115 0.000 0.966 471 Q CA 1.575 57.420 55.803 0.071 0.000 0.845 471 Q CB 0.028 28.774 28.738 0.014 0.000 0.907 471 Q HN 0.129 nan 8.270 nan 0.000 0.439 472 K N -0.376 120.036 120.400 0.021 0.000 2.097 472 K HA -0.113 4.207 4.320 -0.000 0.000 0.206 472 K C 1.713 178.342 176.600 0.048 0.000 1.049 472 K CA 1.208 57.500 56.287 0.008 0.000 0.933 472 K CB -0.078 32.354 32.500 -0.113 0.000 0.717 472 K HN 0.231 nan 8.250 nan 0.000 0.442 473 I N 0.880 121.411 120.570 -0.064 0.000 2.252 473 I HA -0.241 3.929 4.170 -0.000 0.000 0.245 473 I C 2.395 178.827 176.117 0.525 0.000 1.102 473 I CA 1.628 63.015 61.300 0.145 0.000 1.385 473 I CB -1.332 36.695 38.000 0.045 0.000 1.064 473 I HN 0.411 nan 8.210 nan 0.000 0.414 474 H N 1.343 120.625 119.070 0.354 0.000 2.319 474 H HA -0.207 4.349 4.556 0.000 0.000 0.299 474 H C 1.758 177.233 175.328 0.245 0.000 1.092 474 H CA 2.313 58.544 56.048 0.304 0.000 1.302 474 H CB 0.146 30.032 29.762 0.206 0.000 1.373 474 H HN 0.216 nan 8.280 nan 0.000 0.497 475 D N -0.335 120.394 120.400 0.548 0.000 2.144 475 D HA -0.184 4.456 4.640 -0.000 0.000 0.200 475 D C 1.910 178.482 176.300 0.453 0.000 0.978 475 D CA 1.230 55.529 54.000 0.499 0.000 0.833 475 D CB -0.717 40.354 40.800 0.452 0.000 0.961 475 D HN 0.522 nan 8.370 nan 0.000 0.470 476 Y N 0.391 120.868 120.300 0.294 0.000 2.128 476 Y HA -0.318 4.232 4.550 -0.000 0.000 0.284 476 Y C 2.076 178.070 175.900 0.157 0.000 1.154 476 Y CA 1.570 59.784 58.100 0.191 0.000 1.149 476 Y CB -0.644 37.836 38.460 0.033 0.000 0.976 476 Y HN -0.048 nan 8.280 nan 0.000 0.505 477 Y N 0.684 121.086 120.300 0.170 0.000 2.224 477 Y HA -0.223 4.327 4.550 0.000 0.000 0.289 477 Y C 2.649 178.630 175.900 0.134 0.000 1.146 477 Y CA 2.056 60.278 58.100 0.204 0.000 1.182 477 Y CB -0.410 38.236 38.460 0.310 0.000 0.983 477 Y HN 0.258 nan 8.280 nan 0.000 0.524 478 E N -1.095 119.201 120.200 0.160 0.000 2.077 478 E HA -0.216 4.134 4.350 -0.000 0.000 0.193 478 E C 2.015 178.525 176.600 -0.150 0.000 0.989 478 E CA 1.114 57.496 56.400 -0.029 0.000 0.800 478 E CB -0.100 29.539 29.700 -0.102 0.000 0.746 478 E HN 0.590 nan 8.360 nan 0.000 0.452 479 H N -0.763 118.207 119.070 -0.166 0.000 2.363 479 H HA -0.049 4.507 4.556 -0.000 0.000 0.301 479 H C 2.329 177.506 175.328 -0.251 0.000 1.074 479 H CA 1.350 57.266 56.048 -0.220 0.000 1.354 479 H CB 0.192 29.811 29.762 -0.238 0.000 1.397 479 H HN -0.033 nan 8.280 nan 0.000 0.516 480 R N 0.637 120.917 120.500 -0.367 0.000 2.073 480 R HA -0.104 4.236 4.340 -0.000 0.000 0.229 480 R C 1.161 177.092 176.300 -0.614 0.000 1.120 480 R CA 1.473 57.180 56.100 -0.655 0.000 0.967 480 R CB -0.400 29.069 30.300 -1.385 0.000 0.862 480 R HN 0.245 nan 8.270 nan 0.000 0.436 481 Y N 0.072 120.354 120.300 -0.030 0.000 2.442 481 Y HA 0.321 4.871 4.550 -0.000 0.000 0.250 481 Y C 0.093 175.930 175.900 -0.104 0.000 1.113 481 Y CA -0.085 58.039 58.100 0.039 0.000 1.273 481 Y CB 0.214 38.806 38.460 0.221 0.000 1.138 481 Y HN 0.058 nan 8.280 nan 0.000 0.522 482 Q N 0.153 119.896 119.800 -0.097 0.000 2.457 482 Q HA -0.246 4.094 4.340 -0.000 0.000 0.283 482 Q C 1.194 176.945 176.000 -0.415 0.000 1.234 482 Q CA 0.710 56.378 55.803 -0.226 0.000 0.877 482 Q CB -1.942 26.713 28.738 -0.139 0.000 1.250 482 Q HN 0.762 nan 8.270 nan 0.000 0.481 483 G N -0.272 107.966 108.800 -0.938 0.000 2.176 483 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.252 483 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.252 483 G C -0.177 174.216 174.900 -0.844 0.000 1.024 483 G CA 0.819 45.010 45.100 -1.515 0.000 0.755 483 G HN 0.319 nan 8.290 nan 0.000 0.507 484 K N -0.788 119.320 120.400 -0.486 0.000 2.523 484 K HA 0.708 5.028 4.320 -0.000 0.000 0.257 484 K C -0.397 176.063 176.600 -0.234 0.000 0.932 484 K CA -0.849 55.268 56.287 -0.284 0.000 0.812 484 K CB 1.603 33.978 32.500 -0.209 0.000 1.326 484 K HN 0.099 nan 8.250 nan 0.000 0.433 485 M N 2.959 122.266 119.600 -0.489 0.000 2.457 485 M HA 0.555 5.035 4.480 -0.000 0.000 0.300 485 M C -1.408 174.482 176.300 -0.682 0.000 1.141 485 M CA -0.530 54.539 55.300 -0.384 0.000 0.901 485 M CB 1.348 33.844 32.600 -0.172 0.000 1.687 485 M HN 0.520 nan 8.290 nan 0.000 0.449 486 F N -1.448 118.533 119.950 0.052 0.000 2.601 486 F HA 0.395 4.923 4.527 0.000 0.000 0.309 486 F C 0.629 176.455 175.800 0.043 0.000 1.089 486 F CA -1.091 56.935 58.000 0.044 0.000 0.940 486 F CB 0.997 40.026 39.000 0.049 0.000 1.273 486 F HN 0.684 nan 8.300 nan 0.000 0.450 487 D N 0.705 121.233 120.400 0.213 0.000 2.671 487 D HA 0.136 4.776 4.640 -0.000 0.000 0.228 487 D C 1.127 177.513 176.300 0.143 0.000 1.102 487 D CA 0.282 54.364 54.000 0.137 0.000 1.044 487 D CB -0.268 40.586 40.800 0.089 0.000 1.113 487 D HN 0.841 nan 8.370 nan 0.000 0.480 488 E N -0.102 120.204 120.200 0.176 0.000 2.136 488 E HA -0.319 4.031 4.350 -0.000 0.000 0.202 488 E C 2.129 178.776 176.600 0.079 0.000 1.019 488 E CA 2.171 58.642 56.400 0.119 0.000 0.819 488 E CB -0.084 29.698 29.700 0.137 0.000 0.739 488 E HN 0.607 nan 8.360 nan 0.000 0.458 489 D N -0.234 120.218 120.400 0.085 0.000 2.144 489 D HA -0.178 4.462 4.640 -0.000 0.000 0.199 489 D C 2.021 178.351 176.300 0.049 0.000 0.984 489 D CA 1.867 55.905 54.000 0.064 0.000 0.834 489 D CB -0.791 40.048 40.800 0.066 0.000 0.955 489 D HN 0.416 nan 8.370 nan 0.000 0.465 490 S N -0.260 115.473 115.700 0.054 0.000 2.371 490 S HA -0.026 4.444 4.470 -0.000 0.000 0.224 490 S C 2.193 176.814 174.600 0.035 0.000 1.029 490 S CA 1.010 59.236 58.200 0.043 0.000 0.978 490 S CB -0.404 62.825 63.200 0.047 0.000 0.833 490 S HN 0.620 nan 8.310 nan 0.000 0.466 491 I N 1.680 122.274 120.570 0.040 0.000 2.142 491 I HA -0.159 4.011 4.170 -0.000 0.000 0.240 491 I C 2.485 178.605 176.117 0.005 0.000 1.078 491 I CA 1.387 62.700 61.300 0.020 0.000 1.343 491 I CB -0.504 37.501 38.000 0.009 0.000 1.046 491 I HN 0.272 nan 8.210 nan 0.000 0.405 492 L N 0.463 121.690 121.223 0.006 0.000 2.131 492 L HA -0.125 4.215 4.340 -0.000 0.000 0.210 492 L C 2.611 179.484 176.870 0.004 0.000 1.092 492 L CA 1.398 56.238 54.840 -0.000 0.000 0.759 492 L CB -1.024 41.039 42.059 0.006 0.000 0.903 492 L HN 0.330 nan 8.230 nan 0.000 0.435 493 G N -0.587 108.220 108.800 0.013 0.000 2.471 493 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.219 493 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.219 493 G C 1.408 176.312 174.900 0.008 0.000 1.125 493 G CA 0.254 45.361 45.100 0.013 0.000 0.775 493 G HN 0.409 nan 8.290 nan 0.000 0.548 494 E N -0.457 119.748 120.200 0.007 0.000 2.358 494 E HA 0.135 4.485 4.350 -0.000 0.000 0.195 494 E C 1.130 177.728 176.600 -0.003 0.000 1.010 494 E CA -0.255 56.147 56.400 0.003 0.000 0.856 494 E CB 0.076 29.779 29.700 0.005 0.000 0.795 494 E HN 0.377 nan 8.360 nan 0.000 0.504 495 L N 0.904 122.123 121.223 -0.007 0.000 2.682 495 L HA 0.195 4.535 4.340 -0.000 0.000 0.209 495 L C 0.798 177.662 176.870 -0.010 0.000 1.195 495 L CA -0.517 54.315 54.840 -0.013 0.000 0.869 495 L CB 0.142 42.189 42.059 -0.020 0.000 1.599 495 L HN 0.123 nan 8.230 nan 0.000 0.518 496 N N -1.807 116.884 118.700 -0.014 0.000 2.890 496 N HA 0.285 5.025 4.740 -0.000 0.000 0.317 496 N C 0.620 176.122 175.510 -0.013 0.000 1.355 496 N CA -0.316 52.727 53.050 -0.011 0.000 0.803 496 N CB 1.568 40.048 38.487 -0.011 0.000 1.465 496 N HN 0.505 nan 8.380 nan 0.000 0.591 497 G N 0.235 109.029 108.800 -0.010 0.000 2.480 497 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.216 497 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.216 497 G C -0.828 174.062 174.900 -0.017 0.000 1.200 497 G CA 0.983 46.076 45.100 -0.012 0.000 0.782 497 G HN 0.484 nan 8.290 nan 0.000 0.554 498 P HA -0.097 nan 4.420 nan 0.000 0.216 498 P C 2.043 179.327 177.300 -0.027 0.000 1.157 498 P CA 0.927 64.015 63.100 -0.019 0.000 0.880 498 P CB -0.135 31.555 31.700 -0.017 0.000 0.791 499 L N -1.478 119.728 121.223 -0.029 0.000 2.072 499 L HA -0.107 4.233 4.340 -0.000 0.000 0.205 499 L C 2.665 179.512 176.870 -0.039 0.000 1.079 499 L CA 1.391 56.209 54.840 -0.037 0.000 0.752 499 L CB -0.611 41.425 42.059 -0.038 0.000 0.906 499 L HN -0.120 nan 8.230 nan 0.000 0.436 500 R N 0.210 120.691 120.500 -0.032 0.000 2.081 500 R HA -0.163 4.177 4.340 -0.000 0.000 0.235 500 R C 2.166 178.442 176.300 -0.040 0.000 1.131 500 R CA 1.490 57.571 56.100 -0.033 0.000 0.960 500 R CB -0.249 30.036 30.300 -0.025 0.000 0.856 500 R HN 0.481 nan 8.270 nan 0.000 0.436 501 E N 0.251 120.427 120.200 -0.040 0.000 2.106 501 E HA -0.211 4.139 4.350 -0.000 0.000 0.192 501 E C 1.872 178.444 176.600 -0.047 0.000 0.984 501 E CA 0.887 57.256 56.400 -0.051 0.000 0.806 501 E CB 0.015 29.688 29.700 -0.045 0.000 0.750 501 E HN 0.399 nan 8.360 nan 0.000 0.458 502 E N 1.044 121.223 120.200 -0.035 0.000 2.106 502 E HA -0.163 4.187 4.350 -0.000 0.000 0.192 502 E C 2.011 178.611 176.600 -0.001 0.000 0.984 502 E CA 0.729 57.115 56.400 -0.023 0.000 0.806 502 E CB 0.041 29.719 29.700 -0.036 0.000 0.750 502 E HN 0.211 nan 8.360 nan 0.000 0.458 503 I N 0.117 120.676 120.570 -0.019 0.000 2.202 503 I HA -0.208 3.962 4.170 -0.000 0.000 0.242 503 I C 2.483 178.615 176.117 0.025 0.000 1.091 503 I CA 0.610 61.912 61.300 0.003 0.000 1.368 503 I CB -0.204 37.775 38.000 -0.034 0.000 1.058 503 I HN 0.116 nan 8.210 nan 0.000 0.410 504 V N 1.219 121.112 119.914 -0.035 0.000 2.427 504 V HA -0.239 3.881 4.120 -0.000 0.000 0.248 504 V C 2.205 178.222 176.094 -0.128 0.000 1.051 504 V CA 2.013 64.257 62.300 -0.093 0.000 1.048 504 V CB -0.568 31.176 31.823 -0.131 0.000 0.666 504 V HN 0.435 nan 8.190 nan 0.000 0.456 505 N N -0.496 118.147 118.700 -0.095 0.000 2.166 505 N HA -0.177 4.563 4.740 -0.000 0.000 0.186 505 N C 1.753 177.223 175.510 -0.066 0.000 1.019 505 N CA 2.004 54.988 53.050 -0.110 0.000 0.856 505 N CB -0.365 38.081 38.487 -0.069 0.000 0.993 505 N HN 0.619 nan 8.380 nan 0.000 0.426 506 F N 2.649 122.527 119.950 -0.120 0.000 2.060 506 F HA -0.081 4.446 4.527 -0.000 0.000 0.295 506 F C 2.027 177.765 175.800 -0.104 0.000 1.120 506 F CA 1.261 59.201 58.000 -0.099 0.000 1.205 506 F CB -0.517 38.432 39.000 -0.085 0.000 0.986 506 F HN -0.042 nan 8.300 nan 0.000 0.470 507 N N -0.153 118.517 118.700 -0.050 0.000 2.192 507 N HA -0.196 4.544 4.740 -0.000 0.000 0.188 507 N C 1.448 176.825 175.510 -0.222 0.000 1.013 507 N CA 1.670 54.635 53.050 -0.141 0.000 0.863 507 N CB -0.986 37.478 38.487 -0.039 0.000 0.990 507 N HN 0.312 nan 8.380 nan 0.000 0.430 508 C N -0.129 119.020 119.300 -0.251 0.000 2.688 508 C HA 0.339 4.799 4.460 -0.000 0.000 0.297 508 C C 2.437 177.274 174.990 -0.256 0.000 1.308 508 C CA -0.352 58.496 59.018 -0.283 0.000 1.726 508 C CB -1.449 26.023 27.740 -0.446 0.000 1.982 508 C HN 0.491 nan 8.230 nan 0.000 0.604 509 R N 1.598 121.935 120.500 -0.272 0.000 2.103 509 R HA -0.160 4.180 4.340 -0.000 0.000 0.242 509 R C 2.263 178.471 176.300 -0.154 0.000 1.142 509 R CA 2.509 58.475 56.100 -0.223 0.000 0.960 509 R CB -1.165 28.961 30.300 -0.289 0.000 0.858 509 R HN 0.630 nan 8.270 nan 0.000 0.439 510 K N 0.921 121.231 120.400 -0.149 0.000 2.025 510 K HA 0.192 4.512 4.320 -0.000 0.000 0.207 510 K C 2.348 178.937 176.600 -0.018 0.000 1.049 510 K CA 1.318 57.561 56.287 -0.073 0.000 0.933 510 K CB -0.894 31.567 32.500 -0.065 0.000 0.714 510 K HN 0.466 nan 8.250 nan 0.000 0.438 511 L N 0.721 121.932 121.223 -0.020 0.000 1.990 511 L HA -0.216 4.124 4.340 -0.000 0.000 0.213 511 L C 2.509 179.404 176.870 0.043 0.000 1.072 511 L CA 1.861 56.723 54.840 0.037 0.000 0.755 511 L CB -0.378 41.671 42.059 -0.016 0.000 0.889 511 L HN 0.285 nan 8.230 nan 0.000 0.432 512 V N 0.226 120.103 119.914 -0.061 0.000 2.287 512 V HA -0.315 3.805 4.120 -0.000 0.000 0.248 512 V C 2.814 178.960 176.094 0.087 0.000 1.053 512 V CA 1.816 64.113 62.300 -0.005 0.000 1.027 512 V CB -1.070 30.677 31.823 -0.127 0.000 0.646 512 V HN 0.613 nan 8.190 nan 0.000 0.447 513 A N 0.586 123.426 122.820 0.033 0.000 1.972 513 A HA -0.206 4.114 4.320 -0.000 0.000 0.219 513 A C 2.510 180.134 177.584 0.068 0.000 1.169 513 A CA 2.184 54.246 52.037 0.042 0.000 0.635 513 A CB -0.674 18.332 19.000 0.010 0.000 0.810 513 A HN 0.709 nan 8.150 nan 0.000 0.446 514 S N -1.041 114.711 115.700 0.087 0.000 2.453 514 S HA 0.127 4.597 4.470 -0.000 0.000 0.231 514 S C 0.791 175.466 174.600 0.126 0.000 1.005 514 S CA 0.489 58.751 58.200 0.102 0.000 0.949 514 S CB -0.335 62.936 63.200 0.119 0.000 0.774 514 S HN 0.456 nan 8.310 nan 0.000 0.510 515 M N 1.434 121.138 119.600 0.172 0.000 2.167 515 M HA 0.384 4.864 4.480 -0.000 0.000 0.333 515 M C -2.349 174.019 176.300 0.114 0.000 1.030 515 M CA -2.256 53.148 55.300 0.173 0.000 0.963 515 M CB 1.893 34.664 32.600 0.286 0.000 1.589 515 M HN -0.123 nan 8.290 nan 0.000 0.431 516 P HA -0.196 nan 4.420 nan 0.000 0.217 516 P C 1.504 178.795 177.300 -0.015 0.000 1.148 516 P CA 0.942 64.055 63.100 0.022 0.000 0.828 516 P CB 0.101 31.801 31.700 0.000 0.000 0.783 517 L N -1.611 119.568 121.223 -0.073 0.000 2.034 517 L HA -0.228 4.112 4.340 -0.000 0.000 0.217 517 L C 1.908 178.629 176.870 -0.247 0.000 1.077 517 L CA 2.238 56.924 54.840 -0.257 0.000 0.769 517 L CB -1.175 40.619 42.059 -0.441 0.000 0.890 517 L HN -0.109 nan 8.230 nan 0.000 0.435 518 F N -1.014 118.987 119.950 0.084 0.000 2.383 518 F HA 0.285 4.812 4.527 -0.000 0.000 0.287 518 F C 2.440 178.257 175.800 0.030 0.000 1.069 518 F CA 0.628 58.663 58.000 0.058 0.000 1.402 518 F CB -1.365 37.617 39.000 -0.030 0.000 1.116 518 F HN 0.102 nan 8.300 nan 0.000 0.549 519 A N 0.518 123.456 122.820 0.197 0.000 1.978 519 A HA -0.225 4.095 4.320 -0.000 0.000 0.220 519 A C 1.609 179.237 177.584 0.073 0.000 1.170 519 A CA 2.120 54.222 52.037 0.109 0.000 0.636 519 A CB -1.133 17.915 19.000 0.079 0.000 0.810 519 A HN 0.564 nan 8.150 nan 0.000 0.448 520 N N -0.884 117.851 118.700 0.058 0.000 2.270 520 N HA 0.389 5.129 4.740 -0.000 0.000 0.198 520 N C 0.317 175.842 175.510 0.024 0.000 1.117 520 N CA 0.068 53.135 53.050 0.028 0.000 0.845 520 N CB 0.335 38.824 38.487 0.003 0.000 0.980 520 N HN 0.490 nan 8.380 nan 0.000 0.486 521 A N 0.583 123.440 122.820 0.063 0.000 2.263 521 A HA 0.227 4.547 4.320 -0.000 0.000 0.318 521 A C -0.388 177.245 177.584 0.081 0.000 1.111 521 A CA -0.539 51.535 52.037 0.060 0.000 0.901 521 A CB 0.509 19.586 19.000 0.128 0.000 1.280 521 A HN 0.076 nan 8.150 nan 0.000 0.503 522 D N 0.005 120.444 120.400 0.066 0.000 2.434 522 D HA 0.150 4.790 4.640 -0.000 0.000 0.252 522 D C -1.656 174.690 176.300 0.076 0.000 1.185 522 D CA -1.407 52.636 54.000 0.072 0.000 0.886 522 D CB 0.905 41.760 40.800 0.091 0.000 1.148 522 D HN 0.043 nan 8.370 nan 0.000 0.483 523 P HA -0.141 nan 4.420 nan 0.000 0.217 523 P C 0.682 177.971 177.300 -0.018 0.000 1.148 523 P CA 1.280 64.390 63.100 0.016 0.000 0.828 523 P CB 0.151 31.859 31.700 0.014 0.000 0.783 524 N N -1.972 116.737 118.700 0.016 0.000 2.244 524 N HA -0.139 4.601 4.740 -0.000 0.000 0.183 524 N C 1.519 176.944 175.510 -0.143 0.000 1.016 524 N CA 0.360 53.428 53.050 0.030 0.000 0.866 524 N CB -0.457 38.142 38.487 0.187 0.000 0.980 524 N HN 0.104 nan 8.380 nan 0.000 0.430 525 F N 1.943 121.549 119.950 -0.574 0.000 2.113 525 F HA -0.096 4.431 4.527 0.000 0.000 0.297 525 F C 1.977 177.569 175.800 -0.346 0.000 1.103 525 F CA 0.864 58.255 58.000 -1.016 0.000 1.248 525 F CB -0.534 37.892 39.000 -0.957 0.000 0.999 525 F HN -0.253 nan 8.300 nan 0.000 0.475 526 V N 0.303 120.010 119.914 -0.345 0.000 2.255 526 V HA -0.349 3.771 4.120 -0.000 0.000 0.247 526 V C 2.398 178.227 176.094 -0.442 0.000 1.051 526 V CA 2.541 64.620 62.300 -0.369 0.000 1.018 526 V CB -1.354 30.383 31.823 -0.144 0.000 0.641 526 V HN 0.453 nan 8.190 nan 0.000 0.445 527 T N 0.256 114.640 114.554 -0.284 0.000 2.788 527 T HA -0.164 4.186 4.350 -0.000 0.000 0.268 527 T C 2.025 176.592 174.700 -0.222 0.000 1.044 527 T CA 1.609 63.575 62.100 -0.224 0.000 1.139 527 T CB -0.430 68.366 68.868 -0.121 0.000 0.867 527 T HN 0.584 nan 8.240 nan 0.000 0.454 528 A N 1.273 123.964 122.820 -0.216 0.000 1.933 528 A HA -0.023 4.297 4.320 -0.000 0.000 0.218 528 A C 2.345 179.799 177.584 -0.216 0.000 1.175 528 A CA 1.203 53.157 52.037 -0.138 0.000 0.628 528 A CB -0.508 18.495 19.000 0.006 0.000 0.814 528 A HN 0.327 nan 8.150 nan 0.000 0.444 529 M N -0.589 118.767 119.600 -0.407 0.000 2.081 529 M HA -0.038 4.442 4.480 -0.000 0.000 0.261 529 M C 2.260 178.352 176.300 -0.347 0.000 1.075 529 M CA 1.322 56.397 55.300 -0.375 0.000 1.133 529 M CB -0.984 31.326 32.600 -0.482 0.000 1.330 529 M HN 0.417 nan 8.290 nan 0.000 0.414 530 L N -0.457 120.477 121.223 -0.481 0.000 2.051 530 L HA -0.266 4.074 4.340 -0.000 0.000 0.214 530 L C 2.343 179.044 176.870 -0.281 0.000 1.076 530 L CA 1.502 56.060 54.840 -0.469 0.000 0.758 530 L CB -1.250 40.515 42.059 -0.491 0.000 0.890 530 L HN 0.356 nan 8.230 nan 0.000 0.433 531 T N -0.817 113.614 114.554 -0.203 0.000 2.881 531 T HA -0.127 4.223 4.350 -0.000 0.000 0.270 531 T C 1.776 176.437 174.700 -0.066 0.000 1.068 531 T CA 0.995 63.028 62.100 -0.113 0.000 1.131 531 T CB -0.028 68.790 68.868 -0.083 0.000 0.871 531 T HN 0.184 nan 8.240 nan 0.000 0.479 532 K N 0.558 120.915 120.400 -0.071 0.000 2.379 532 K HA 0.255 4.575 4.320 -0.000 0.000 0.194 532 K C 0.713 177.323 176.600 0.018 0.000 1.031 532 K CA 0.020 56.298 56.287 -0.015 0.000 1.037 532 K CB -0.071 32.427 32.500 -0.003 0.000 0.824 532 K HN 0.382 nan 8.250 nan 0.000 0.516 533 L N 1.776 122.994 121.223 -0.009 0.000 2.452 533 L HA 0.142 4.482 4.340 -0.000 0.000 0.267 533 L C 0.592 177.588 176.870 0.210 0.000 1.188 533 L CA -0.065 54.831 54.840 0.092 0.000 0.821 533 L CB 0.243 42.295 42.059 -0.012 0.000 1.102 533 L HN -0.037 nan 8.230 nan 0.000 0.470 534 K N 3.115 123.688 120.400 0.287 0.000 2.450 534 K HA 0.383 4.703 4.320 -0.000 0.000 0.257 534 K C -1.021 175.771 176.600 0.320 0.000 0.953 534 K CA -0.636 55.813 56.287 0.270 0.000 0.844 534 K CB 1.282 33.876 32.500 0.156 0.000 1.103 534 K HN 0.391 nan 8.250 nan 0.000 0.429 535 F N 2.600 122.627 119.950 0.128 0.000 2.495 535 F HA 0.365 4.892 4.527 -0.000 0.000 0.365 535 F C 0.235 175.987 175.800 -0.080 0.000 1.090 535 F CA -0.055 57.823 58.000 -0.203 0.000 1.235 535 F CB 0.664 39.512 39.000 -0.253 0.000 1.119 535 F HN 0.684 nan 8.300 nan 0.000 0.562 536 E N 4.089 123.795 120.200 -0.823 0.000 2.340 536 E HA 0.512 4.862 4.350 -0.000 0.000 0.273 536 E C -1.558 174.615 176.600 -0.712 0.000 0.891 536 E CA -1.110 54.950 56.400 -0.568 0.000 0.757 536 E CB 2.763 32.432 29.700 -0.052 0.000 1.231 536 E HN 0.333 nan 8.360 nan 0.000 0.439 537 V N 2.963 122.551 119.914 -0.544 0.000 2.487 537 V HA 0.453 4.573 4.120 -0.000 0.000 0.298 537 V C -1.084 174.860 176.094 -0.251 0.000 1.028 537 V CA -0.584 61.538 62.300 -0.297 0.000 0.860 537 V CB 0.697 32.357 31.823 -0.271 0.000 0.991 537 V HN 0.504 nan 8.190 nan 0.000 0.427 538 F N 2.327 122.249 119.950 -0.047 0.000 2.538 538 F HA 0.610 5.137 4.527 -0.000 0.000 0.325 538 F C 0.455 176.117 175.800 -0.230 0.000 1.066 538 F CA -0.612 57.336 58.000 -0.087 0.000 0.946 538 F CB 1.858 40.790 39.000 -0.114 0.000 1.199 538 F HN 0.373 nan 8.300 nan 0.000 0.473 539 Q N 2.183 121.881 119.800 -0.170 0.000 2.226 539 Q HA 0.397 4.737 4.340 -0.000 0.000 0.256 539 Q C -2.504 173.272 176.000 -0.373 0.000 0.962 539 Q CA -2.217 53.232 55.803 -0.591 0.000 0.887 539 Q CB 1.380 29.822 28.738 -0.495 0.000 1.282 539 Q HN 0.218 nan 8.270 nan 0.000 0.449 540 P HA -0.151 nan 4.420 nan 0.000 0.261 540 P C 0.497 177.699 177.300 -0.162 0.000 1.165 540 P CA 1.619 64.582 63.100 -0.229 0.000 0.759 540 P CB 0.255 31.853 31.700 -0.170 0.000 0.772 541 G N 2.192 110.897 108.800 -0.158 0.000 2.253 541 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.251 541 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.251 541 G C 0.027 174.833 174.900 -0.156 0.000 0.998 541 G CA -0.181 44.830 45.100 -0.150 0.000 0.621 541 G HN 0.511 nan 8.290 nan 0.000 0.524 542 D N 0.136 120.475 120.400 -0.103 0.000 2.488 542 D HA 0.312 4.952 4.640 -0.000 0.000 0.238 542 D C 0.087 176.324 176.300 -0.105 0.000 1.138 542 D CA 0.277 54.275 54.000 -0.003 0.000 0.873 542 D CB 0.185 41.063 40.800 0.129 0.000 1.183 542 D HN 0.274 nan 8.370 nan 0.000 0.458 543 Y N 2.241 122.522 120.300 -0.031 0.000 2.556 543 Y HA 0.139 4.689 4.550 -0.000 0.000 0.352 543 Y C 1.437 177.273 175.900 -0.107 0.000 1.006 543 Y CA -0.330 57.722 58.100 -0.081 0.000 1.277 543 Y CB 0.177 38.607 38.460 -0.048 0.000 1.136 543 Y HN 0.362 nan 8.280 nan 0.000 0.523 544 I N 2.615 123.063 120.570 -0.202 0.000 2.286 544 I HA -0.157 4.013 4.170 -0.000 0.000 0.245 544 I C 0.396 176.411 176.117 -0.169 0.000 1.104 544 I CA 1.267 62.303 61.300 -0.439 0.000 1.397 544 I CB 0.108 37.585 38.000 -0.871 0.000 1.072 544 I HN 0.362 nan 8.210 nan 0.000 0.417 545 I N 0.307 120.826 120.570 -0.085 0.000 2.533 545 I HA 0.328 4.498 4.170 -0.000 0.000 0.290 545 I C -0.438 175.727 176.117 0.081 0.000 1.056 545 I CA -0.587 60.731 61.300 0.029 0.000 1.057 545 I CB 2.130 40.154 38.000 0.040 0.000 1.240 545 I HN -0.027 nan 8.210 nan 0.000 0.423 546 R N 4.105 124.648 120.500 0.072 0.000 2.445 546 R HA 0.318 4.658 4.340 -0.000 0.000 0.308 546 R C -0.396 175.915 176.300 0.020 0.000 0.961 546 R CA -0.762 55.362 56.100 0.041 0.000 0.862 546 R CB 2.042 32.316 30.300 -0.043 0.000 1.144 546 R HN 0.563 nan 8.270 nan 0.000 0.447 547 E N 0.879 121.089 120.200 0.016 0.000 2.413 547 E HA 0.032 4.382 4.350 -0.000 0.000 0.263 547 E C 0.670 177.267 176.600 -0.004 0.000 1.015 547 E CA 1.199 57.603 56.400 0.007 0.000 0.916 547 E CB 0.445 30.148 29.700 0.005 0.000 0.947 547 E HN 0.785 nan 8.360 nan 0.000 0.440 548 G N 2.908 111.708 108.800 0.001 0.000 2.225 548 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.254 548 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.254 548 G C 0.398 175.298 174.900 -0.001 0.000 0.988 548 G CA 0.594 45.692 45.100 -0.003 0.000 0.625 548 G HN 0.817 nan 8.290 nan 0.000 0.527 549 T N -0.851 113.705 114.554 0.004 0.000 2.847 549 T HA 0.689 5.039 4.350 -0.000 0.000 0.279 549 T C 0.685 175.394 174.700 0.015 0.000 0.984 549 T CA -0.697 61.407 62.100 0.007 0.000 0.988 549 T CB 1.677 70.552 68.868 0.011 0.000 1.040 549 T HN 0.504 nan 8.240 nan 0.000 0.528 550 I N 1.851 122.430 120.570 0.015 0.000 2.421 550 I HA 0.310 4.480 4.170 -0.000 0.000 0.291 550 I C 1.253 177.383 176.117 0.021 0.000 1.089 550 I CA -0.326 60.983 61.300 0.015 0.000 1.354 550 I CB 0.102 38.110 38.000 0.013 0.000 1.413 550 I HN 0.880 nan 8.210 nan 0.000 0.513 551 G N 4.137 112.948 108.800 0.018 0.000 2.355 551 G HA2 0.467 4.427 3.960 -0.000 0.000 0.276 551 G HA3 0.467 4.427 3.960 -0.000 0.000 0.276 551 G C 0.357 175.253 174.900 -0.006 0.000 1.198 551 G CA -0.347 44.765 45.100 0.020 0.000 0.876 551 G HN 0.731 nan 8.290 nan 0.000 0.478 552 K N -0.398 119.998 120.400 -0.007 0.000 2.536 552 K HA 0.729 5.049 4.320 -0.000 0.000 0.203 552 K C 0.490 177.044 176.600 -0.076 0.000 1.063 552 K CA 0.768 57.036 56.287 -0.032 0.000 1.063 552 K CB 0.046 32.543 32.500 -0.005 0.000 0.843 552 K HN 1.248 nan 8.250 nan 0.000 0.521 553 K N 0.350 120.682 120.400 -0.113 0.000 2.568 553 K HA 0.847 5.167 4.320 -0.000 0.000 0.273 553 K C -0.601 175.798 176.600 -0.335 0.000 0.951 553 K CA -0.176 55.963 56.287 -0.247 0.000 0.854 553 K CB 0.851 33.181 32.500 -0.283 0.000 1.424 553 K HN 0.780 nan 8.250 nan 0.000 0.427 554 M N -0.403 118.889 119.600 -0.515 0.000 2.761 554 M HA 0.935 5.415 4.480 -0.000 0.000 0.305 554 M C -1.269 174.543 176.300 -0.814 0.000 1.235 554 M CA -0.938 54.058 55.300 -0.505 0.000 0.850 554 M CB 1.979 34.267 32.600 -0.519 0.000 1.744 554 M HN 0.581 nan 8.290 nan 0.000 0.480 555 Y N -0.085 119.765 120.300 -0.750 0.000 2.477 555 Y HA 0.670 5.220 4.550 0.000 0.000 0.347 555 Y C -1.513 173.918 175.900 -0.783 0.000 0.981 555 Y CA -0.801 56.866 58.100 -0.722 0.000 1.033 555 Y CB 1.913 39.815 38.460 -0.930 0.000 1.245 555 Y HN 0.549 nan 8.280 nan 0.000 0.455 556 F N 3.020 123.022 119.950 0.087 0.000 2.444 556 F HA 0.529 5.056 4.527 -0.000 0.000 0.342 556 F C -0.086 175.861 175.800 0.246 0.000 1.121 556 F CA -0.848 57.286 58.000 0.223 0.000 0.997 556 F CB 1.052 40.237 39.000 0.309 0.000 1.130 556 F HN 0.227 nan 8.300 nan 0.000 0.454 557 I N 3.597 124.393 120.570 0.376 0.000 2.322 557 I HA 0.090 4.260 4.170 -0.000 0.000 0.292 557 I C 1.038 177.362 176.117 0.345 0.000 1.060 557 I CA 0.021 61.516 61.300 0.325 0.000 1.309 557 I CB 1.330 39.493 38.000 0.272 0.000 1.415 557 I HN 0.747 nan 8.210 nan 0.000 0.492 558 Q N 5.019 125.038 119.800 0.365 0.000 2.089 558 Q HA -0.053 4.287 4.340 -0.000 0.000 0.195 558 Q C -0.030 176.179 176.000 0.347 0.000 0.963 558 Q CA 1.414 57.434 55.803 0.362 0.000 0.834 558 Q CB 0.368 29.350 28.738 0.406 0.000 0.906 558 Q HN 0.704 nan 8.270 nan 0.000 0.452 559 H N -1.712 117.478 119.070 0.199 0.000 3.087 559 H HA 0.553 5.109 4.556 -0.000 0.000 0.348 559 H C -0.841 174.579 175.328 0.152 0.000 1.092 559 H CA 0.297 56.439 56.048 0.157 0.000 1.285 559 H CB 1.602 31.449 29.762 0.140 0.000 1.875 559 H HN 0.420 nan 8.280 nan 0.000 0.512 560 G N 1.093 109.634 108.800 -0.432 0.000 2.353 560 G HA2 0.297 4.257 3.960 -0.000 0.000 0.424 560 G HA3 0.297 4.257 3.960 -0.000 0.000 0.424 560 G C -2.069 172.753 174.900 -0.130 0.000 1.320 560 G CA -0.348 44.583 45.100 -0.282 0.000 0.995 560 G HN 0.729 nan 8.290 nan 0.000 0.580 561 V N 0.088 119.943 119.914 -0.098 0.000 2.709 561 V HA 0.798 4.918 4.120 -0.000 0.000 0.308 561 V C 0.466 176.496 176.094 -0.106 0.000 1.062 561 V CA -0.161 62.092 62.300 -0.079 0.000 0.901 561 V CB 1.430 33.207 31.823 -0.077 0.000 1.003 561 V HN 1.790 nan 8.190 nan 0.000 0.425 562 V N 1.297 121.130 119.914 -0.135 0.000 2.864 562 V HA 0.829 4.949 4.120 -0.000 0.000 0.314 562 V C -0.231 175.714 176.094 -0.248 0.000 1.073 562 V CA -0.517 61.638 62.300 -0.241 0.000 0.956 562 V CB 2.189 33.775 31.823 -0.395 0.000 1.023 562 V HN 0.709 nan 8.190 nan 0.000 0.435 563 S N 1.829 117.358 115.700 -0.284 0.000 2.449 563 S HA 0.684 5.154 4.470 -0.000 0.000 0.310 563 S C -0.439 173.994 174.600 -0.279 0.000 1.096 563 S CA -0.472 57.585 58.200 -0.239 0.000 1.095 563 S CB 1.463 64.542 63.200 -0.202 0.000 1.007 563 S HN 0.752 nan 8.310 nan 0.000 0.474 564 V N 5.573 125.349 119.914 -0.231 0.000 2.383 564 V HA 0.380 4.500 4.120 -0.000 0.000 0.275 564 V C -0.352 175.659 176.094 -0.138 0.000 1.036 564 V CA -0.473 61.699 62.300 -0.213 0.000 0.889 564 V CB 0.848 32.559 31.823 -0.186 0.000 0.985 564 V HN 0.715 nan 8.190 nan 0.000 0.459 565 L N 5.738 126.892 121.223 -0.116 0.000 2.335 565 L HA 0.551 4.891 4.340 -0.000 0.000 0.268 565 L C 0.977 177.821 176.870 -0.044 0.000 1.037 565 L CA -0.107 54.692 54.840 -0.069 0.000 0.895 565 L CB 0.711 42.741 42.059 -0.048 0.000 1.266 565 L HN 0.835 nan 8.230 nan 0.000 0.439 572 M N 1.195 120.750 119.600 -0.075 0.000 2.619 572 M HA 0.667 5.147 4.480 -0.000 0.000 0.297 572 M C -0.384 175.858 176.300 -0.097 0.000 1.229 572 M CA -0.904 54.351 55.300 -0.074 0.000 0.860 572 M CB 2.734 35.294 32.600 -0.066 0.000 1.741 572 M HN 0.398 nan 8.290 nan 0.000 0.462 573 K N 1.465 121.815 120.400 -0.084 0.000 2.281 573 K HA 0.896 5.216 4.320 -0.000 0.000 0.242 573 K C -1.476 175.078 176.600 -0.077 0.000 0.971 573 K CA -0.804 55.426 56.287 -0.095 0.000 0.834 573 K CB 2.331 34.785 32.500 -0.077 0.000 1.181 573 K HN 0.540 nan 8.250 nan 0.000 0.435 574 L N 0.272 121.448 121.223 -0.078 0.000 2.434 574 L HA 0.479 4.819 4.340 -0.000 0.000 0.260 574 L C -0.469 176.404 176.870 0.004 0.000 0.983 574 L CA -0.558 54.267 54.840 -0.025 0.000 0.820 574 L CB 2.220 44.279 42.059 -0.001 0.000 1.361 574 L HN 0.688 nan 8.230 nan 0.000 0.410 575 S N -0.572 115.151 115.700 0.039 0.000 2.998 575 S HA 0.387 4.857 4.470 -0.000 0.000 0.321 575 S C -1.641 173.020 174.600 0.102 0.000 1.171 575 S CA -0.626 57.605 58.200 0.051 0.000 0.882 575 S CB 1.237 64.449 63.200 0.020 0.000 1.301 575 S HN 0.684 nan 8.310 nan 0.000 0.629 576 D N 1.107 121.573 120.400 0.109 0.000 2.772 576 D HA 0.375 5.015 4.640 -0.000 0.000 0.227 576 D C 1.120 177.514 176.300 0.155 0.000 1.114 576 D CA 2.354 56.451 54.000 0.161 0.000 0.832 576 D CB -0.217 40.688 40.800 0.174 0.000 1.154 576 D HN 1.037 nan 8.370 nan 0.000 0.514 577 G N 1.257 110.178 108.800 0.201 0.000 2.213 577 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.236 577 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.236 577 G C 0.536 175.559 174.900 0.204 0.000 0.991 577 G CA 0.264 45.484 45.100 0.200 0.000 0.629 577 G HN 0.576 nan 8.290 nan 0.000 0.517 578 S N -0.344 115.466 115.700 0.182 0.000 2.722 578 S HA 0.854 5.324 4.470 -0.000 0.000 0.292 578 S C -0.426 174.306 174.600 0.221 0.000 1.135 578 S CA -0.002 58.261 58.200 0.105 0.000 1.003 578 S CB 1.314 64.547 63.200 0.056 0.000 1.067 578 S HN 1.109 nan 8.310 nan 0.000 0.546 579 Y N -0.544 119.825 120.300 0.115 0.000 2.609 579 Y HA 0.862 5.412 4.550 -0.000 0.000 0.342 579 Y C -1.105 174.802 175.900 0.011 0.000 1.058 579 Y CA -2.133 55.911 58.100 -0.093 0.000 1.055 579 Y CB 0.631 38.886 38.460 -0.341 0.000 1.292 579 Y HN 0.666 nan 8.280 nan 0.000 0.476 580 F N -1.898 118.153 119.950 0.170 0.000 2.686 580 F HA 0.792 5.319 4.527 0.000 0.000 0.311 580 F C 0.392 176.248 175.800 0.093 0.000 1.128 580 F CA -1.262 56.802 58.000 0.107 0.000 0.946 580 F CB 1.690 40.700 39.000 0.016 0.000 1.336 580 F HN 1.128 nan 8.300 nan 0.000 0.457 581 G N 0.487 109.473 108.800 0.309 0.000 2.176 581 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.232 581 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.232 581 G C 0.806 175.689 174.900 -0.029 0.000 0.986 581 G CA 0.330 45.527 45.100 0.162 0.000 0.643 581 G HN 1.101 nan 8.290 nan 0.000 0.522 582 E N 1.146 121.344 120.200 -0.005 0.000 2.152 582 E HA -0.034 4.316 4.350 -0.000 0.000 0.192 582 E C 2.476 179.031 176.600 -0.076 0.000 0.983 582 E CA 1.041 57.370 56.400 -0.117 0.000 0.818 582 E CB -0.460 29.317 29.700 0.128 0.000 0.758 582 E HN 0.603 nan 8.360 nan 0.000 0.467 583 I N 1.078 121.661 120.570 0.021 0.000 2.118 583 I HA -0.347 3.823 4.170 -0.000 0.000 0.241 583 I C 2.587 178.699 176.117 -0.010 0.000 1.070 583 I CA 1.617 62.933 61.300 0.027 0.000 1.327 583 I CB -0.563 37.463 38.000 0.044 0.000 1.034 583 I HN 0.199 nan 8.210 nan 0.000 0.405 584 C N 0.270 119.553 119.300 -0.027 0.000 2.432 584 C HA -0.081 4.379 4.460 -0.000 0.000 0.280 584 C C 2.620 177.564 174.990 -0.077 0.000 1.353 584 C CA 0.267 59.265 59.018 -0.034 0.000 1.766 584 C CB -0.911 26.817 27.740 -0.019 0.000 1.924 584 C HN 0.422 nan 8.230 nan 0.000 0.509 585 L N 0.003 121.117 121.223 -0.181 0.000 2.201 585 L HA -0.045 4.295 4.340 -0.000 0.000 0.212 585 L C 2.230 179.034 176.870 -0.109 0.000 1.105 585 L CA 1.629 56.302 54.840 -0.278 0.000 0.775 585 L CB -0.536 41.047 42.059 -0.794 0.000 0.913 585 L HN 0.332 nan 8.230 nan 0.000 0.440 586 L N -1.749 119.442 121.223 -0.053 0.000 2.168 586 L HA -0.061 4.279 4.340 -0.000 0.000 0.203 586 L C 2.392 179.296 176.870 0.056 0.000 1.078 586 L CA 1.382 56.263 54.840 0.069 0.000 0.780 586 L CB -0.700 41.417 42.059 0.098 0.000 0.939 586 L HN 0.361 nan 8.230 nan 0.000 0.451 587 T N -3.682 110.891 114.554 0.030 0.000 3.054 587 T HA 0.012 4.362 4.350 -0.000 0.000 0.259 587 T C 1.113 175.827 174.700 0.022 0.000 1.092 587 T CA -0.152 61.965 62.100 0.029 0.000 1.121 587 T CB -0.009 68.874 68.868 0.025 0.000 0.912 587 T HN 0.247 nan 8.240 nan 0.000 0.489 588 R N 0.681 121.189 120.500 0.013 0.000 3.770 588 R HA -0.128 4.212 4.340 -0.000 0.000 0.305 588 R C 0.809 177.116 176.300 0.011 0.000 1.184 588 R CA 0.211 56.317 56.100 0.011 0.000 0.823 588 R CB -2.238 28.075 30.300 0.021 0.000 1.285 588 R HN 0.664 nan 8.270 nan 0.000 0.499 589 G N 0.057 108.862 108.800 0.010 0.000 3.019 589 G HA2 0.550 4.510 3.960 -0.000 0.000 0.152 589 G HA3 0.550 4.510 3.960 -0.000 0.000 0.152 589 G C -0.417 174.489 174.900 0.009 0.000 1.320 589 G CA -0.702 44.404 45.100 0.011 0.000 1.013 589 G HN 0.079 nan 8.290 nan 0.000 0.593 590 R N -0.004 120.502 120.500 0.010 0.000 2.604 590 R HA 0.411 4.751 4.340 -0.000 0.000 0.287 590 R C -0.313 175.996 176.300 0.014 0.000 0.970 590 R CA -0.915 55.191 56.100 0.011 0.000 0.946 590 R CB 1.363 31.668 30.300 0.008 0.000 1.127 590 R HN 0.228 nan 8.270 nan 0.000 0.473 591 R N 1.179 121.690 120.500 0.018 0.000 2.523 591 R HA -0.058 4.282 4.340 -0.000 0.000 0.281 591 R C 0.914 177.224 176.300 0.017 0.000 0.969 591 R CA 0.510 56.624 56.100 0.024 0.000 1.093 591 R CB -0.007 30.312 30.300 0.031 0.000 0.917 591 R HN 0.841 nan 8.270 nan 0.000 0.408 592 T N -1.481 113.084 114.554 0.018 0.000 3.107 592 T HA 0.441 4.791 4.350 -0.000 0.000 0.249 592 T C 0.540 175.242 174.700 0.004 0.000 1.096 592 T CA 0.299 62.405 62.100 0.011 0.000 1.012 592 T CB 0.334 69.210 68.868 0.014 0.000 0.977 592 T HN 0.651 nan 8.240 nan 0.000 0.527 593 A N 0.061 122.882 122.820 0.002 0.000 2.566 593 A HA 0.679 4.999 4.320 -0.000 0.000 0.290 593 A C -0.754 176.823 177.584 -0.012 0.000 1.071 593 A CA -0.852 51.178 52.037 -0.012 0.000 0.658 593 A CB 0.872 19.853 19.000 -0.030 0.000 1.285 593 A HN 0.159 nan 8.150 nan 0.000 0.427 594 S N -0.662 115.028 115.700 -0.016 0.000 2.617 594 S HA 0.696 5.166 4.470 -0.000 0.000 0.283 594 S C -0.677 173.856 174.600 -0.112 0.000 1.189 594 S CA -0.423 57.780 58.200 0.006 0.000 1.036 594 S CB 1.397 64.667 63.200 0.117 0.000 1.014 594 S HN 1.042 nan 8.310 nan 0.000 0.522 595 V N 3.355 123.163 119.914 -0.178 0.000 2.524 595 V HA 0.487 4.607 4.120 -0.000 0.000 0.297 595 V C -0.346 175.488 176.094 -0.433 0.000 1.035 595 V CA -0.757 61.302 62.300 -0.401 0.000 0.867 595 V CB 1.454 32.872 31.823 -0.675 0.000 1.004 595 V HN 0.751 nan 8.190 nan 0.000 0.426 596 R N 2.479 122.696 120.500 -0.471 0.000 2.664 596 R HA 0.831 5.171 4.340 -0.000 0.000 0.286 596 R C -0.141 175.920 176.300 -0.399 0.000 0.967 596 R CA -0.652 55.142 56.100 -0.509 0.000 0.933 596 R CB 2.292 32.215 30.300 -0.630 0.000 1.146 596 R HN 0.811 nan 8.270 nan 0.000 0.468 597 A N 1.472 124.092 122.820 -0.333 0.000 2.409 597 A HA 0.120 4.440 4.320 -0.000 0.000 0.262 597 A C -0.057 177.403 177.584 -0.206 0.000 1.113 597 A CA -0.327 51.567 52.037 -0.239 0.000 0.790 597 A CB 0.259 19.163 19.000 -0.161 0.000 1.046 597 A HN 0.746 nan 8.150 nan 0.000 0.496 598 D N 0.469 120.769 120.400 -0.167 0.000 2.262 598 D HA 0.051 4.691 4.640 -0.000 0.000 0.212 598 D C 1.260 177.504 176.300 -0.094 0.000 0.964 598 D CA 1.943 55.864 54.000 -0.132 0.000 0.875 598 D CB 0.274 41.004 40.800 -0.116 0.000 0.996 598 D HN 0.731 nan 8.370 nan 0.000 0.497 599 T N -2.942 111.566 114.554 -0.078 0.000 2.762 599 T HA 0.397 4.747 4.350 -0.000 0.000 0.272 599 T C -0.179 174.508 174.700 -0.021 0.000 0.982 599 T CA -0.808 61.280 62.100 -0.020 0.000 1.013 599 T CB 0.803 69.671 68.868 0.000 0.000 1.309 599 T HN -0.181 nan 8.240 nan 0.000 0.572 600 Y N -0.432 119.840 120.300 -0.047 0.000 2.497 600 Y HA 0.410 4.960 4.550 -0.000 0.000 0.334 600 Y C 0.476 176.375 175.900 -0.002 0.000 1.199 600 Y CA -0.043 58.030 58.100 -0.044 0.000 1.425 600 Y CB 0.382 38.794 38.460 -0.079 0.000 1.291 600 Y HN 0.720 nan 8.280 nan 0.000 0.562 601 C N 4.759 124.153 119.300 0.158 0.000 2.396 601 C HA 0.498 4.958 4.460 -0.000 0.000 0.321 601 C C -0.383 174.717 174.990 0.184 0.000 1.233 601 C CA -1.296 57.809 59.018 0.146 0.000 1.440 601 C CB 0.745 28.542 27.740 0.096 0.000 2.110 601 C HN 0.733 nan 8.230 nan 0.000 0.473 602 R N 3.557 124.176 120.500 0.198 0.000 2.247 602 R HA 0.707 5.047 4.340 -0.000 0.000 0.329 602 R C -0.980 175.423 176.300 0.172 0.000 1.014 602 R CA -0.125 56.080 56.100 0.176 0.000 0.907 602 R CB 0.601 31.136 30.300 0.391 0.000 1.146 602 R HN 0.620 nan 8.270 nan 0.000 0.499 603 L N 1.871 123.104 121.223 0.017 0.000 2.301 603 L HA 0.584 4.924 4.340 -0.000 0.000 0.264 603 L C -0.896 175.984 176.870 0.017 0.000 1.016 603 L CA -1.316 53.611 54.840 0.145 0.000 0.821 603 L CB 1.259 43.475 42.059 0.262 0.000 1.346 603 L HN 0.362 nan 8.230 nan 0.000 0.429 604 Y N 0.146 120.655 120.300 0.349 0.000 2.331 604 Y HA 0.390 4.940 4.550 0.000 0.000 0.334 604 Y C 0.277 176.343 175.900 0.277 0.000 0.960 604 Y CA -0.650 57.641 58.100 0.317 0.000 1.130 604 Y CB 2.199 40.830 38.460 0.285 0.000 1.164 604 Y HN 0.551 nan 8.280 nan 0.000 0.458 605 S N 3.552 119.409 115.700 0.262 0.000 2.608 605 S HA 0.798 5.268 4.470 -0.000 0.000 0.291 605 S C -1.283 173.331 174.600 0.024 0.000 1.146 605 S CA -0.700 57.456 58.200 -0.074 0.000 1.043 605 S CB 1.891 64.932 63.200 -0.265 0.000 1.037 605 S HN 0.548 nan 8.310 nan 0.000 0.520 606 L N 2.357 123.524 121.223 -0.094 0.000 2.439 606 L HA 0.585 4.925 4.340 -0.000 0.000 0.270 606 L C -0.024 176.791 176.870 -0.092 0.000 0.972 606 L CA -0.142 54.706 54.840 0.013 0.000 0.836 606 L CB 1.982 44.154 42.059 0.188 0.000 1.255 606 L HN 1.024 nan 8.230 nan 0.000 0.404 607 S N 3.119 118.799 115.700 -0.032 0.000 2.603 607 S HA 0.213 4.683 4.470 -0.000 0.000 0.268 607 S C 1.215 175.811 174.600 -0.007 0.000 1.317 607 S CA 0.046 58.222 58.200 -0.039 0.000 1.012 607 S CB 1.478 64.678 63.200 0.000 0.000 0.926 607 S HN 0.805 nan 8.310 nan 0.000 0.539 608 V N 1.275 121.170 119.914 -0.031 0.000 2.392 608 V HA -0.174 3.946 4.120 -0.000 0.000 0.249 608 V C 1.749 177.910 176.094 0.112 0.000 1.059 608 V CA 2.585 64.892 62.300 0.013 0.000 1.051 608 V CB -1.092 30.721 31.823 -0.015 0.000 0.658 608 V HN 0.961 nan 8.190 nan 0.000 0.455 609 D N 0.318 120.758 120.400 0.067 0.000 2.117 609 D HA -0.121 4.519 4.640 -0.000 0.000 0.197 609 D C 2.009 178.355 176.300 0.077 0.000 0.987 609 D CA 1.405 55.445 54.000 0.066 0.000 0.829 609 D CB -0.336 40.490 40.800 0.043 0.000 0.961 609 D HN 0.466 nan 8.370 nan 0.000 0.460 610 N N -0.400 118.349 118.700 0.082 0.000 2.331 610 N HA -0.091 4.649 4.740 -0.000 0.000 0.180 610 N C 1.508 177.086 175.510 0.114 0.000 1.019 610 N CA 0.146 53.243 53.050 0.079 0.000 0.881 610 N CB -0.252 38.273 38.487 0.065 0.000 0.972 610 N HN 0.181 nan 8.380 nan 0.000 0.435 611 F N 2.480 122.408 119.950 -0.037 0.000 2.075 611 F HA -0.071 4.456 4.527 0.000 0.000 0.297 611 F C 1.912 177.695 175.800 -0.029 0.000 1.113 611 F CA 1.335 59.293 58.000 -0.071 0.000 1.218 611 F CB -0.366 38.545 39.000 -0.147 0.000 0.984 611 F HN -0.042 nan 8.300 nan 0.000 0.472 612 N N 0.576 119.311 118.700 0.059 0.000 2.188 612 N HA -0.201 4.539 4.740 -0.000 0.000 0.184 612 N C 1.921 177.405 175.510 -0.043 0.000 1.018 612 N CA 1.385 54.407 53.050 -0.047 0.000 0.858 612 N CB -0.555 37.964 38.487 0.054 0.000 0.989 612 N HN 0.574 nan 8.380 nan 0.000 0.426 613 E N 0.754 120.956 120.200 0.003 0.000 2.051 613 E HA -0.110 4.240 4.350 -0.000 0.000 0.192 613 E C 1.734 178.347 176.600 0.021 0.000 0.991 613 E CA 0.886 57.293 56.400 0.012 0.000 0.799 613 E CB 0.185 29.901 29.700 0.026 0.000 0.748 613 E HN -0.001 nan 8.360 nan 0.000 0.449 614 V N 1.270 121.203 119.914 0.031 0.000 2.358 614 V HA -0.227 3.893 4.120 -0.000 0.000 0.246 614 V C 2.340 178.541 176.094 0.178 0.000 1.047 614 V CA 1.323 63.693 62.300 0.118 0.000 1.035 614 V CB -0.327 31.551 31.823 0.092 0.000 0.658 614 V HN 0.361 nan 8.190 nan 0.000 0.452 615 L N -0.249 120.977 121.223 0.006 0.000 2.465 615 L HA -0.091 4.249 4.340 -0.000 0.000 0.224 615 L C 2.389 179.251 176.870 -0.013 0.000 1.145 615 L CA 0.956 55.787 54.840 -0.015 0.000 0.834 615 L CB -0.416 41.486 42.059 -0.261 0.000 0.944 615 L HN 0.431 nan 8.230 nan 0.000 0.451 616 E N 0.691 120.879 120.200 -0.019 0.000 2.152 616 E HA -0.214 4.136 4.350 -0.000 0.000 0.192 616 E C 2.176 178.733 176.600 -0.071 0.000 0.983 616 E CA 1.378 57.756 56.400 -0.037 0.000 0.818 616 E CB 0.297 29.980 29.700 -0.027 0.000 0.758 616 E HN 0.582 nan 8.360 nan 0.000 0.467 617 E N -0.369 119.777 120.200 -0.089 0.000 2.318 617 E HA -0.040 4.310 4.350 -0.000 0.000 0.193 617 E C 0.043 176.289 176.600 -0.589 0.000 0.998 617 E CA 0.538 56.751 56.400 -0.312 0.000 0.859 617 E CB 0.023 29.530 29.700 -0.322 0.000 0.812 617 E HN 0.329 nan 8.360 nan 0.000 0.492 618 Y N -0.113 120.215 120.300 0.046 0.000 2.470 618 Y HA 0.254 4.804 4.550 -0.000 0.000 0.352 618 Y C -1.765 174.099 175.900 -0.059 0.000 0.967 618 Y CA -2.170 55.935 58.100 0.009 0.000 1.121 618 Y CB 1.819 40.339 38.460 0.101 0.000 1.149 618 Y HN 0.090 nan 8.280 nan 0.000 0.641 619 P HA -0.230 nan 4.420 nan 0.000 0.216 619 P C 1.438 178.728 177.300 -0.016 0.000 1.150 619 P CA 1.692 64.784 63.100 -0.013 0.000 0.843 619 P CB 0.421 32.105 31.700 -0.027 0.000 0.787 620 M N -1.845 117.740 119.600 -0.025 0.000 2.394 620 M HA 0.008 4.488 4.480 -0.000 0.000 0.264 620 M C 1.908 178.161 176.300 -0.079 0.000 1.073 620 M CA 1.004 56.279 55.300 -0.041 0.000 1.111 620 M CB -1.352 31.223 32.600 -0.042 0.000 1.401 620 M HN -0.030 nan 8.290 nan 0.000 0.448 621 M N -0.863 118.650 119.600 -0.144 0.000 2.557 621 M HA -0.074 4.406 4.480 -0.000 0.000 0.259 621 M C 1.945 178.247 176.300 0.005 0.000 1.086 621 M CA 0.890 56.038 55.300 -0.253 0.000 1.096 621 M CB -1.262 30.900 32.600 -0.731 0.000 1.424 621 M HN 0.304 nan 8.290 nan 0.000 0.488 622 R N 0.488 121.030 120.500 0.071 0.000 2.120 622 R HA -0.144 4.196 4.340 -0.000 0.000 0.234 622 R C 2.247 178.685 176.300 0.231 0.000 1.123 622 R CA 1.270 57.497 56.100 0.210 0.000 0.975 622 R CB -0.152 30.199 30.300 0.085 0.000 0.866 622 R HN 0.284 nan 8.270 nan 0.000 0.446 623 R N 0.092 120.645 120.500 0.089 0.000 2.127 623 R HA -0.141 4.199 4.340 -0.000 0.000 0.238 623 R C 1.999 178.321 176.300 0.038 0.000 1.134 623 R CA 1.490 57.625 56.100 0.058 0.000 0.975 623 R CB -0.269 30.036 30.300 0.007 0.000 0.865 623 R HN 0.317 nan 8.270 nan 0.000 0.447 624 A N 0.295 123.085 122.820 -0.050 0.000 1.902 624 A HA -0.152 4.168 4.320 -0.000 0.000 0.217 624 A C 1.867 179.383 177.584 -0.114 0.000 1.181 624 A CA 1.307 53.243 52.037 -0.170 0.000 0.623 624 A CB -0.654 18.107 19.000 -0.397 0.000 0.818 624 A HN 0.380 nan 8.150 nan 0.000 0.443 625 F N 0.044 120.096 119.950 0.170 0.000 2.206 625 F HA -0.043 4.484 4.527 -0.000 0.000 0.298 625 F C 2.379 178.292 175.800 0.188 0.000 1.090 625 F CA 1.472 59.616 58.000 0.241 0.000 1.323 625 F CB -0.430 38.749 39.000 0.298 0.000 1.028 625 F HN 0.270 nan 8.300 nan 0.000 0.492 626 E N -0.310 120.074 120.200 0.307 0.000 2.106 626 E HA -0.148 4.202 4.350 -0.000 0.000 0.192 626 E C 2.141 178.819 176.600 0.129 0.000 0.984 626 E CA 1.689 58.206 56.400 0.196 0.000 0.806 626 E CB -0.314 29.477 29.700 0.151 0.000 0.750 626 E HN 0.262 nan 8.360 nan 0.000 0.458 627 T N 0.580 115.192 114.554 0.096 0.000 2.684 627 T HA -0.142 4.208 4.350 -0.000 0.000 0.267 627 T C 2.036 176.768 174.700 0.053 0.000 1.036 627 T CA 1.095 63.227 62.100 0.053 0.000 1.148 627 T CB -0.189 68.692 68.868 0.021 0.000 0.863 627 T HN -0.019 nan 8.240 nan 0.000 0.436 628 V N 1.473 121.433 119.914 0.076 0.000 2.358 628 V HA -0.144 3.976 4.120 -0.000 0.000 0.246 628 V C 2.828 178.967 176.094 0.075 0.000 1.047 628 V CA 1.646 63.977 62.300 0.053 0.000 1.035 628 V CB -1.142 30.713 31.823 0.054 0.000 0.658 628 V HN 0.524 nan 8.190 nan 0.000 0.452 629 A N 0.034 122.930 122.820 0.128 0.000 1.877 629 A HA -0.196 4.124 4.320 -0.000 0.000 0.216 629 A C 2.176 179.801 177.584 0.068 0.000 1.186 629 A CA 2.041 54.143 52.037 0.107 0.000 0.620 629 A CB -0.566 18.511 19.000 0.129 0.000 0.822 629 A HN 0.493 nan 8.150 nan 0.000 0.443 630 I N -0.105 120.503 120.570 0.064 0.000 2.163 630 I HA -0.268 3.902 4.170 -0.000 0.000 0.243 630 I C 1.911 178.046 176.117 0.029 0.000 1.085 630 I CA 1.684 63.011 61.300 0.043 0.000 1.347 630 I CB -0.572 37.453 38.000 0.041 0.000 1.044 630 I HN 0.249 nan 8.210 nan 0.000 0.408 631 D N 0.629 121.043 120.400 0.024 0.000 2.149 631 D HA -0.150 4.490 4.640 -0.000 0.000 0.198 631 D C 2.359 178.663 176.300 0.006 0.000 0.990 631 D CA 1.195 55.201 54.000 0.010 0.000 0.839 631 D CB -0.178 40.622 40.800 0.000 0.000 0.948 631 D HN 0.284 nan 8.370 nan 0.000 0.460 632 R N -0.240 120.268 120.500 0.012 0.000 2.090 632 R HA 0.106 4.446 4.340 -0.000 0.000 0.228 632 R C 2.388 178.695 176.300 0.010 0.000 1.110 632 R CA 0.394 56.498 56.100 0.008 0.000 0.973 632 R CB -0.160 30.149 30.300 0.015 0.000 0.869 632 R HN 0.194 nan 8.270 nan 0.000 0.440 633 L N 0.260 121.495 121.223 0.019 0.000 2.217 633 L HA -0.113 4.227 4.340 -0.000 0.000 0.211 633 L C 2.503 179.380 176.870 0.011 0.000 1.107 633 L CA 1.512 56.362 54.840 0.017 0.000 0.783 633 L CB -0.754 41.319 42.059 0.024 0.000 0.919 633 L HN 0.424 nan 8.230 nan 0.000 0.442 634 D N 0.162 120.568 120.400 0.010 0.000 2.224 634 D HA 0.010 4.650 4.640 -0.000 0.000 0.205 634 D C 1.694 177.996 176.300 0.002 0.000 0.965 634 D CA 1.137 55.141 54.000 0.007 0.000 0.852 634 D CB -0.399 40.405 40.800 0.007 0.000 0.947 634 D HN 0.403 nan 8.370 nan 0.000 0.494 635 R N 0.000 120.500 120.500 -0.000 0.000 2.786 635 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 635 R CA 0.000 56.097 56.100 -0.005 0.000 0.921 635 R CB 0.000 30.295 30.300 -0.009 0.000 0.687 635 R HN 0.000 nan 8.270 nan 0.000 0.535