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 1b3t_1_B DATA FIRST_RESID 461 DATA SEQUENCE KGGWFGKHRG QGGSNPKFEN IAEGLRALLA RSHVERTTDE GTWVAGVFVY DATA SEQUENCE GGSKTSLYNL RRGTALAIPQ CRLTPLSRLP FGMAPGPGPQ PGPLRESIVC DATA SEQUENCE YFMVFLQTHI FAEVLKDAIK DLVMTKPAPT CNIRVTVCSF DDGVDLP 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 461 K HA 0.000 nan 4.320 nan 0.000 0.191 461 K C 0.000 176.684 176.600 0.140 0.000 0.988 461 K CA 0.000 56.359 56.287 0.120 0.000 0.838 461 K CB 0.000 32.538 32.500 0.064 0.000 1.064 462 G N 1.615 110.552 108.800 0.229 0.000 2.746 462 G HA2 0.313 4.270 3.960 -0.005 0.000 0.685 462 G HA3 0.313 4.270 3.960 -0.005 0.000 0.685 462 G C 0.216 175.214 174.900 0.162 0.000 1.350 462 G CA -0.169 45.058 45.100 0.213 0.000 0.837 462 G HN 1.694 nan 8.290 nan 0.000 0.564 463 G N -0.905 107.966 108.800 0.118 0.000 2.500 463 G HA2 0.188 4.145 3.960 -0.005 0.000 0.209 463 G HA3 0.188 4.145 3.960 -0.005 0.000 0.209 463 G C 0.143 175.027 174.900 -0.027 0.000 1.283 463 G CA 0.371 45.463 45.100 -0.013 0.000 0.960 463 G HN 2.117 nan 8.290 nan 0.000 0.528 464 W N 0.127 121.204 121.300 -0.371 0.000 2.315 464 W HA 0.651 5.307 4.660 -0.006 0.000 0.316 464 W C -0.537 175.632 176.519 -0.584 0.000 1.211 464 W CA -0.810 56.349 57.345 -0.309 0.000 1.201 464 W CB 0.694 30.029 29.460 -0.210 0.000 1.184 464 W HN 0.313 nan 8.180 nan 0.000 0.544 465 F N 3.078 122.550 119.950 -0.797 0.000 2.817 465 F HA 0.215 4.739 4.527 -0.006 0.000 0.319 465 F C 1.441 176.659 175.800 -0.970 0.000 1.136 465 F CA 0.321 57.917 58.000 -0.674 0.000 1.177 465 F CB 0.414 39.191 39.000 -0.373 0.000 1.088 465 F HN 0.694 nan 8.300 nan 0.000 0.520 466 G N 0.473 108.142 108.800 -1.885 0.000 2.189 466 G HA2 -0.281 3.676 3.960 -0.005 0.000 0.267 466 G HA3 -0.281 3.676 3.960 -0.005 0.000 0.267 466 G C 0.269 174.746 174.900 -0.705 0.000 0.975 466 G CA -0.015 44.433 45.100 -1.087 0.000 0.644 466 G HN 0.131 nan 8.290 nan 0.000 0.537 467 K N 1.151 121.063 120.400 -0.813 0.000 2.281 467 K HA 0.469 4.786 4.320 -0.005 0.000 0.272 467 K C 0.160 176.634 176.600 -0.209 0.000 1.048 467 K CA -0.540 55.559 56.287 -0.313 0.000 0.898 467 K CB 0.862 33.256 32.500 -0.177 0.000 1.128 467 K HN 0.514 nan 8.250 nan 0.000 0.460 468 H N 0.808 119.936 119.070 0.097 0.000 2.581 468 H HA 0.202 4.756 4.556 -0.004 0.000 0.369 468 H C 0.264 175.665 175.328 0.121 0.000 1.351 468 H CA -0.023 56.160 56.048 0.225 0.000 1.434 468 H CB 0.682 30.573 29.762 0.215 0.000 1.558 468 H HN 0.233 nan 8.280 nan 0.000 0.608 469 R N 0.416 121.075 120.500 0.266 0.000 2.537 469 R HA 0.093 4.430 4.340 -0.005 0.000 0.281 469 R C 1.008 177.368 176.300 0.101 0.000 0.988 469 R CA 1.084 57.271 56.100 0.145 0.000 1.077 469 R CB -0.089 30.281 30.300 0.118 0.000 0.932 469 R HN 1.021 nan 8.270 nan 0.000 0.409 470 G N 1.969 110.803 108.800 0.056 0.000 2.205 470 G HA2 -0.335 3.622 3.960 -0.005 0.000 0.261 470 G HA3 -0.335 3.622 3.960 -0.005 0.000 0.261 470 G C 0.675 175.583 174.900 0.013 0.000 0.980 470 G CA 0.216 45.326 45.100 0.017 0.000 0.632 470 G HN 0.658 nan 8.290 nan 0.000 0.533 471 Q N 0.663 120.488 119.800 0.042 0.000 2.360 471 Q HA 0.314 4.651 4.340 -0.005 0.000 0.202 471 Q C 1.646 177.649 176.000 0.005 0.000 0.915 471 Q CA 0.160 55.983 55.803 0.033 0.000 0.943 471 Q CB 0.528 29.308 28.738 0.070 0.000 1.064 471 Q HN 0.620 nan 8.270 nan 0.000 0.511 472 G N 0.580 109.373 108.800 -0.011 0.000 2.368 472 G HA2 0.202 4.159 3.960 -0.005 0.000 0.233 472 G HA3 0.202 4.159 3.960 -0.005 0.000 0.233 472 G C 0.257 175.142 174.900 -0.026 0.000 1.267 472 G CA 0.212 45.298 45.100 -0.024 0.000 0.873 472 G HN 0.252 nan 8.290 nan 0.000 0.539 473 G N 0.073 108.878 108.800 0.008 0.000 2.890 473 G HA2 0.655 4.612 3.960 -0.005 0.000 0.189 473 G HA3 0.655 4.612 3.960 -0.005 0.000 0.189 473 G C 0.111 175.048 174.900 0.063 0.000 1.342 473 G CA 0.326 45.437 45.100 0.018 0.000 1.026 473 G HN 1.377 nan 8.290 nan 0.000 0.579 474 S N -0.421 115.319 115.700 0.066 0.000 2.568 474 S HA 0.716 5.183 4.470 -0.005 0.000 0.302 474 S C -0.688 173.956 174.600 0.073 0.000 1.082 474 S CA -0.689 57.575 58.200 0.107 0.000 1.009 474 S CB 1.955 65.191 63.200 0.060 0.000 1.069 474 S HN 1.100 nan 8.310 nan 0.000 0.500 475 N N -0.250 118.485 118.700 0.059 0.000 2.708 475 N HA 0.518 5.255 4.740 -0.005 0.000 0.257 475 N C -2.702 172.739 175.510 -0.115 0.000 1.373 475 N CA -1.988 51.015 53.050 -0.079 0.000 0.843 475 N CB 0.636 39.007 38.487 -0.192 0.000 1.503 475 N HN 0.289 nan 8.380 nan 0.000 0.504 476 P HA -0.274 nan 4.420 nan 0.000 0.217 476 P C 0.915 178.129 177.300 -0.144 0.000 1.148 476 P CA 1.654 64.691 63.100 -0.105 0.000 0.828 476 P CB 0.488 32.132 31.700 -0.093 0.000 0.783 477 K N -0.380 119.847 120.400 -0.289 0.000 2.032 477 K HA -0.153 4.164 4.320 -0.005 0.000 0.209 477 K C 1.901 178.388 176.600 -0.188 0.000 1.048 477 K CA 1.645 57.731 56.287 -0.335 0.000 0.927 477 K CB -0.464 31.672 32.500 -0.606 0.000 0.712 477 K HN -0.040 nan 8.250 nan 0.000 0.441 478 F N 1.445 121.368 119.950 -0.046 0.000 2.367 478 F HA 0.079 4.604 4.527 -0.003 0.000 0.298 478 F C 1.943 177.715 175.800 -0.047 0.000 1.094 478 F CA 0.649 58.613 58.000 -0.060 0.000 1.409 478 F CB -0.430 38.518 39.000 -0.086 0.000 1.064 478 F HN 0.135 nan 8.300 nan 0.000 0.528 479 E N 0.267 120.532 120.200 0.108 0.000 2.106 479 E HA -0.191 4.157 4.350 -0.005 0.000 0.192 479 E C 2.148 178.770 176.600 0.038 0.000 0.984 479 E CA 0.971 57.405 56.400 0.057 0.000 0.806 479 E CB -0.355 29.359 29.700 0.023 0.000 0.750 479 E HN 0.360 nan 8.360 nan 0.000 0.458 480 N N 1.292 120.003 118.700 0.019 0.000 2.120 480 N HA -0.184 4.553 4.740 -0.005 0.000 0.188 480 N C 1.844 177.372 175.510 0.030 0.000 1.024 480 N CA 1.094 54.151 53.050 0.013 0.000 0.852 480 N CB 0.003 38.486 38.487 -0.007 0.000 1.003 480 N HN 0.159 nan 8.380 nan 0.000 0.424 481 I N 1.187 121.789 120.570 0.053 0.000 2.286 481 I HA -0.158 4.009 4.170 -0.005 0.000 0.245 481 I C 2.655 178.800 176.117 0.046 0.000 1.104 481 I CA 0.929 62.263 61.300 0.056 0.000 1.397 481 I CB -0.334 37.718 38.000 0.086 0.000 1.072 481 I HN 0.141 nan 8.210 nan 0.000 0.417 482 A N 0.309 123.159 122.820 0.052 0.000 1.902 482 A HA -0.209 4.108 4.320 -0.005 0.000 0.217 482 A C 2.282 179.890 177.584 0.039 0.000 1.181 482 A CA 1.539 53.601 52.037 0.042 0.000 0.623 482 A CB -0.448 18.578 19.000 0.043 0.000 0.818 482 A HN 0.307 nan 8.150 nan 0.000 0.443 483 E N -0.402 119.818 120.200 0.034 0.000 2.110 483 E HA -0.131 4.216 4.350 -0.005 0.000 0.193 483 E C 2.169 178.786 176.600 0.029 0.000 0.988 483 E CA 1.132 57.550 56.400 0.029 0.000 0.804 483 E CB -0.629 29.084 29.700 0.022 0.000 0.745 483 E HN 0.574 nan 8.360 nan 0.000 0.458 484 G N 0.764 109.581 108.800 0.028 0.000 2.402 484 G HA2 -0.197 3.760 3.960 -0.005 0.000 0.216 484 G HA3 -0.197 3.760 3.960 -0.005 0.000 0.216 484 G C 1.768 176.686 174.900 0.029 0.000 1.162 484 G CA 0.320 45.435 45.100 0.025 0.000 0.777 484 G HN 0.182 nan 8.290 nan 0.000 0.539 485 L N -0.382 120.861 121.223 0.034 0.000 2.027 485 L HA -0.017 4.320 4.340 -0.005 0.000 0.206 485 L C 3.184 180.086 176.870 0.053 0.000 1.074 485 L CA 0.898 55.761 54.840 0.039 0.000 0.745 485 L CB -0.280 41.803 42.059 0.041 0.000 0.898 485 L HN 0.140 nan 8.230 nan 0.000 0.433 486 R N -0.380 120.153 120.500 0.056 0.000 2.083 486 R HA -0.203 4.134 4.340 -0.005 0.000 0.237 486 R C 2.330 178.667 176.300 0.061 0.000 1.137 486 R CA 1.549 57.688 56.100 0.065 0.000 0.951 486 R CB -0.507 29.824 30.300 0.052 0.000 0.851 486 R HN 0.382 nan 8.270 nan 0.000 0.434 487 A N 0.857 123.705 122.820 0.047 0.000 1.972 487 A HA -0.127 4.191 4.320 -0.005 0.000 0.219 487 A C 2.143 179.756 177.584 0.048 0.000 1.169 487 A CA 1.156 53.218 52.037 0.043 0.000 0.635 487 A CB -0.394 18.625 19.000 0.031 0.000 0.810 487 A HN 0.195 nan 8.150 nan 0.000 0.446 488 L N -1.180 120.070 121.223 0.045 0.000 2.072 488 L HA -0.097 4.240 4.340 -0.005 0.000 0.205 488 L C 2.229 179.135 176.870 0.059 0.000 1.079 488 L CA 0.392 55.257 54.840 0.041 0.000 0.752 488 L CB -0.405 41.670 42.059 0.026 0.000 0.906 488 L HN 0.249 nan 8.230 nan 0.000 0.436 489 L N 0.026 121.298 121.223 0.082 0.000 2.201 489 L HA -0.101 4.236 4.340 -0.005 0.000 0.212 489 L C 2.716 179.666 176.870 0.132 0.000 1.105 489 L CA 1.751 56.668 54.840 0.128 0.000 0.775 489 L CB -1.462 40.713 42.059 0.192 0.000 0.913 489 L HN 0.163 nan 8.230 nan 0.000 0.440 490 A N -0.757 122.131 122.820 0.114 0.000 2.015 490 A HA -0.167 4.150 4.320 -0.005 0.000 0.219 490 A C 2.382 180.074 177.584 0.180 0.000 1.163 490 A CA 0.956 53.071 52.037 0.130 0.000 0.646 490 A CB -0.363 18.690 19.000 0.087 0.000 0.806 490 A HN 0.366 nan 8.150 nan 0.000 0.448 491 R N 0.075 120.655 120.500 0.133 0.000 2.115 491 R HA 0.018 4.355 4.340 -0.005 0.000 0.230 491 R C -0.029 176.341 176.300 0.116 0.000 1.111 491 R CA 1.060 57.243 56.100 0.138 0.000 0.976 491 R CB -0.164 30.180 30.300 0.073 0.000 0.870 491 R HN 0.365 nan 8.270 nan 0.000 0.445 492 S N 1.393 117.115 115.700 0.036 0.000 2.475 492 S HA 0.132 4.599 4.470 -0.005 0.000 0.249 492 S C -0.783 173.756 174.600 -0.102 0.000 1.298 492 S CA -0.701 57.426 58.200 -0.121 0.000 1.125 492 S CB 0.423 63.607 63.200 -0.027 0.000 1.054 492 S HN 0.393 nan 8.310 nan 0.000 0.484 493 H N -0.095 119.006 119.070 0.052 0.000 2.799 493 H HA 0.474 5.027 4.556 -0.005 0.000 0.225 493 H C 0.405 175.744 175.328 0.018 0.000 1.904 493 H CA -0.865 55.202 56.048 0.031 0.000 1.344 493 H CB -0.996 28.774 29.762 0.014 0.000 1.744 493 H HN 0.352 nan 8.280 nan 0.000 0.542 494 V N -1.429 118.464 119.914 -0.034 0.000 3.262 494 V HA 0.282 4.399 4.120 -0.005 0.000 0.313 494 V C 0.510 176.563 176.094 -0.070 0.000 1.070 494 V CA -1.308 60.979 62.300 -0.022 0.000 1.049 494 V CB 1.468 33.317 31.823 0.044 0.000 1.157 494 V HN 0.520 nan 8.190 nan 0.000 0.454 495 E N 1.031 121.197 120.200 -0.056 0.000 2.344 495 E HA 0.282 4.629 4.350 -0.005 0.000 0.270 495 E C 0.571 177.057 176.600 -0.190 0.000 1.021 495 E CA -0.197 56.141 56.400 -0.103 0.000 0.887 495 E CB 0.841 30.512 29.700 -0.048 0.000 0.997 495 E HN 0.583 nan 8.360 nan 0.000 0.429 496 R N 1.235 121.544 120.500 -0.318 0.000 2.307 496 R HA 0.069 4.406 4.340 -0.005 0.000 0.200 496 R C 0.652 176.849 176.300 -0.171 0.000 0.893 496 R CA 0.305 56.138 56.100 -0.445 0.000 1.042 496 R CB 0.319 30.141 30.300 -0.797 0.000 1.059 496 R HN 0.505 nan 8.270 nan 0.000 0.530 497 T N -0.315 114.154 114.554 -0.141 0.000 2.906 497 T HA 0.445 4.792 4.350 -0.005 0.000 0.295 497 T C 0.024 174.660 174.700 -0.107 0.000 1.061 497 T CA -0.639 61.383 62.100 -0.129 0.000 1.000 497 T CB 2.672 71.471 68.868 -0.116 0.000 1.103 497 T HN 0.112 nan 8.240 nan 0.000 0.486 498 T N -0.653 113.824 114.554 -0.128 0.000 2.922 498 T HA 0.496 4.843 4.350 -0.005 0.000 0.281 498 T C 0.261 174.905 174.700 -0.093 0.000 1.005 498 T CA -0.590 61.453 62.100 -0.095 0.000 0.982 498 T CB 1.417 70.227 68.868 -0.097 0.000 1.158 498 T HN 0.469 nan 8.240 nan 0.000 0.566 499 D N -0.218 120.142 120.400 -0.067 0.000 2.271 499 D HA -0.029 4.608 4.640 -0.005 0.000 0.206 499 D C 2.038 178.301 176.300 -0.062 0.000 0.967 499 D CA 0.520 54.486 54.000 -0.057 0.000 0.867 499 D CB 0.159 40.937 40.800 -0.037 0.000 0.960 499 D HN 0.788 nan 8.370 nan 0.000 0.509 500 E N 0.270 120.430 120.200 -0.067 0.000 2.427 500 E HA -0.027 4.320 4.350 -0.005 0.000 0.196 500 E C 1.342 177.880 176.600 -0.104 0.000 1.028 500 E CA 0.864 57.224 56.400 -0.065 0.000 0.864 500 E CB -0.593 29.077 29.700 -0.049 0.000 0.813 500 E HN 0.145 nan 8.360 nan 0.000 0.514 501 G N 2.233 110.936 108.800 -0.162 0.000 2.321 501 G HA2 -0.324 3.633 3.960 -0.005 0.000 0.287 501 G HA3 -0.324 3.633 3.960 -0.005 0.000 0.287 501 G C 0.353 174.999 174.900 -0.424 0.000 1.018 501 G CA 1.028 45.962 45.100 -0.277 0.000 0.855 501 G HN 0.591 nan 8.290 nan 0.000 0.507 502 T N -2.429 111.920 114.554 -0.341 0.000 2.882 502 T HA 0.498 4.845 4.350 -0.005 0.000 0.287 502 T C -0.013 174.452 174.700 -0.392 0.000 0.992 502 T CA -0.729 61.206 62.100 -0.275 0.000 1.076 502 T CB 1.250 70.070 68.868 -0.079 0.000 0.961 502 T HN 0.341 nan 8.240 nan 0.000 0.490 503 W N 2.983 124.318 121.300 0.059 0.000 2.360 503 W HA 0.472 5.128 4.660 -0.006 0.000 0.344 503 W C 1.015 177.652 176.519 0.197 0.000 1.025 503 W CA -1.131 56.290 57.345 0.125 0.000 1.480 503 W CB 0.263 29.755 29.460 0.054 0.000 1.350 503 W HN 0.691 nan 8.180 nan 0.000 0.382 504 V N 0.352 120.486 119.914 0.367 0.000 3.644 504 V HA 0.641 4.758 4.120 -0.005 0.000 0.267 504 V C 0.712 177.122 176.094 0.527 0.000 1.277 504 V CA 0.330 62.869 62.300 0.398 0.000 1.096 504 V CB -0.561 31.398 31.823 0.227 0.000 0.828 504 V HN 0.332 nan 8.190 nan 0.000 0.446 505 A N -0.796 122.349 122.820 0.542 0.000 2.569 505 A HA 0.989 5.306 4.320 -0.005 0.000 0.290 505 A C -0.179 177.640 177.584 0.392 0.000 1.136 505 A CA -0.177 52.076 52.037 0.359 0.000 0.710 505 A CB 1.436 20.589 19.000 0.254 0.000 1.303 505 A HN 1.121 nan 8.150 nan 0.000 0.413 506 G N -1.562 107.299 108.800 0.102 0.000 2.649 506 G HA2 0.598 4.556 3.960 -0.005 0.000 0.290 506 G HA3 0.598 4.556 3.960 -0.005 0.000 0.290 506 G C -1.989 172.889 174.900 -0.036 0.000 1.426 506 G CA -0.367 44.792 45.100 0.099 0.000 0.794 506 G HN 1.231 nan 8.290 nan 0.000 0.483 507 V N 0.657 120.546 119.914 -0.042 0.000 2.407 507 V HA 0.457 4.574 4.120 -0.005 0.000 0.291 507 V C -1.171 174.887 176.094 -0.059 0.000 1.018 507 V CA -0.574 61.689 62.300 -0.061 0.000 0.842 507 V CB 1.384 33.149 31.823 -0.097 0.000 0.996 507 V HN 0.640 nan 8.190 nan 0.000 0.426 508 F N 6.064 125.922 119.950 -0.154 0.000 2.371 508 F HA 0.640 5.162 4.527 -0.008 0.000 0.363 508 F C -0.121 175.613 175.800 -0.111 0.000 1.122 508 F CA -0.238 57.682 58.000 -0.133 0.000 1.129 508 F CB 1.026 39.953 39.000 -0.121 0.000 1.173 508 F HN 0.280 nan 8.300 nan 0.000 0.489 509 V N 7.612 127.168 119.914 -0.596 0.000 2.513 509 V HA 0.501 4.618 4.120 -0.005 0.000 0.299 509 V C -0.842 175.021 176.094 -0.385 0.000 1.035 509 V CA -0.688 61.271 62.300 -0.567 0.000 0.889 509 V CB 1.181 32.336 31.823 -1.113 0.000 0.988 509 V HN 0.705 nan 8.190 nan 0.000 0.440 510 Y N 1.584 121.714 120.300 -0.283 0.000 2.725 510 Y HA 0.889 5.437 4.550 -0.004 0.000 0.333 510 Y C 0.084 175.962 175.900 -0.035 0.000 1.242 510 Y CA -0.573 57.452 58.100 -0.125 0.000 1.059 510 Y CB 0.995 39.443 38.460 -0.021 0.000 1.306 510 Y HN 1.311 nan 8.280 nan 0.000 0.454 511 G N 0.136 108.993 108.800 0.095 0.000 2.681 511 G HA2 0.368 4.325 3.960 -0.005 0.000 0.220 511 G HA3 0.368 4.325 3.960 -0.005 0.000 0.220 511 G C 0.586 175.483 174.900 -0.004 0.000 1.353 511 G CA 1.319 46.429 45.100 0.016 0.000 0.872 511 G HN 2.930 nan 8.290 nan 0.000 0.557 512 G N -1.456 107.337 108.800 -0.011 0.000 3.031 512 G HA2 0.302 4.259 3.960 -0.005 0.000 0.289 512 G HA3 0.302 4.259 3.960 -0.005 0.000 0.289 512 G C 1.014 175.932 174.900 0.030 0.000 1.393 512 G CA 2.300 47.402 45.100 0.004 0.000 1.010 512 G HN 3.206 nan 8.290 nan 0.000 0.579 513 S N -1.092 114.634 115.700 0.045 0.000 2.587 513 S HA 0.681 5.148 4.470 -0.005 0.000 0.269 513 S C 0.491 175.130 174.600 0.065 0.000 1.154 513 S CA 0.608 58.838 58.200 0.050 0.000 0.824 513 S CB 1.779 65.005 63.200 0.043 0.000 1.118 513 S HN 1.085 nan 8.310 nan 0.000 0.462 514 K N 0.415 120.848 120.400 0.056 0.000 2.032 514 K HA -0.124 4.193 4.320 -0.005 0.000 0.209 514 K C 1.662 178.314 176.600 0.086 0.000 1.048 514 K CA 2.396 58.718 56.287 0.058 0.000 0.927 514 K CB -0.854 31.659 32.500 0.023 0.000 0.712 514 K HN 0.744 nan 8.250 nan 0.000 0.441 515 T N 0.342 114.942 114.554 0.077 0.000 2.770 515 T HA -0.132 4.215 4.350 -0.005 0.000 0.263 515 T C 2.028 176.823 174.700 0.159 0.000 1.039 515 T CA 1.576 63.748 62.100 0.119 0.000 1.142 515 T CB -0.342 68.577 68.868 0.084 0.000 0.868 515 T HN 0.468 nan 8.240 nan 0.000 0.435 516 S N 1.986 117.753 115.700 0.111 0.000 2.383 516 S HA -0.009 4.458 4.470 -0.005 0.000 0.229 516 S C 2.082 176.751 174.600 0.115 0.000 1.030 516 S CA 0.688 58.949 58.200 0.101 0.000 1.002 516 S CB -0.854 62.386 63.200 0.067 0.000 0.829 516 S HN 0.359 nan 8.310 nan 0.000 0.467 517 L N -0.535 120.771 121.223 0.138 0.000 2.056 517 L HA -0.060 4.277 4.340 -0.005 0.000 0.207 517 L C 2.641 179.599 176.870 0.147 0.000 1.078 517 L CA 1.955 56.919 54.840 0.206 0.000 0.749 517 L CB -0.538 41.656 42.059 0.225 0.000 0.901 517 L HN 0.373 nan 8.230 nan 0.000 0.433 518 Y N 1.373 121.663 120.300 -0.016 0.000 2.128 518 Y HA -0.307 4.239 4.550 -0.006 0.000 0.284 518 Y C 2.475 178.260 175.900 -0.192 0.000 1.154 518 Y CA 2.015 60.033 58.100 -0.136 0.000 1.149 518 Y CB -0.287 38.124 38.460 -0.083 0.000 0.976 518 Y HN 0.268 nan 8.280 nan 0.000 0.505 519 N N 0.299 118.988 118.700 -0.018 0.000 2.166 519 N HA -0.178 4.559 4.740 -0.005 0.000 0.186 519 N C 1.832 177.268 175.510 -0.123 0.000 1.019 519 N CA 1.434 54.476 53.050 -0.012 0.000 0.856 519 N CB -0.774 37.851 38.487 0.230 0.000 0.993 519 N HN 0.426 nan 8.380 nan 0.000 0.426 520 L N 1.530 122.717 121.223 -0.059 0.000 2.093 520 L HA -0.040 4.297 4.340 -0.005 0.000 0.208 520 L C 2.365 179.133 176.870 -0.170 0.000 1.085 520 L CA 1.491 56.320 54.840 -0.019 0.000 0.755 520 L CB -0.457 41.678 42.059 0.125 0.000 0.904 520 L HN 0.058 nan 8.230 nan 0.000 0.435 521 R N -0.949 119.270 120.500 -0.468 0.000 2.073 521 R HA -0.137 4.200 4.340 -0.005 0.000 0.234 521 R C 2.291 178.182 176.300 -0.681 0.000 1.134 521 R CA 1.184 56.731 56.100 -0.921 0.000 0.952 521 R CB -0.124 29.364 30.300 -1.353 0.000 0.850 521 R HN 0.268 nan 8.270 nan 0.000 0.433 522 R N -0.305 119.712 120.500 -0.806 0.000 2.092 522 R HA -0.029 4.308 4.340 -0.005 0.000 0.231 522 R C 2.240 178.262 176.300 -0.463 0.000 1.119 522 R CA 1.368 56.957 56.100 -0.850 0.000 0.970 522 R CB -0.858 28.418 30.300 -1.707 0.000 0.864 522 R HN 0.448 nan 8.270 nan 0.000 0.440 523 G N 0.098 108.728 108.800 -0.282 0.000 2.402 523 G HA2 -0.206 3.751 3.960 -0.005 0.000 0.216 523 G HA3 -0.206 3.751 3.960 -0.005 0.000 0.216 523 G C 1.377 176.236 174.900 -0.068 0.000 1.162 523 G CA 1.019 46.075 45.100 -0.074 0.000 0.777 523 G HN 0.234 nan 8.290 nan 0.000 0.539 524 T N 1.754 116.252 114.554 -0.094 0.000 2.759 524 T HA -0.048 4.299 4.350 -0.005 0.000 0.269 524 T C 2.794 177.472 174.700 -0.037 0.000 1.042 524 T CA 1.536 63.615 62.100 -0.035 0.000 1.140 524 T CB -0.355 68.506 68.868 -0.011 0.000 0.864 524 T HN 0.374 nan 8.240 nan 0.000 0.455 525 A N 1.215 123.966 122.820 -0.115 0.000 1.883 525 A HA -0.026 4.291 4.320 -0.005 0.000 0.217 525 A C 2.292 179.852 177.584 -0.040 0.000 1.186 525 A CA 1.313 53.294 52.037 -0.094 0.000 0.624 525 A CB -0.805 18.088 19.000 -0.177 0.000 0.822 525 A HN 0.496 nan 8.150 nan 0.000 0.444 526 L N -1.099 120.099 121.223 -0.042 0.000 2.109 526 L HA -0.115 4.222 4.340 -0.005 0.000 0.207 526 L C 3.004 179.888 176.870 0.023 0.000 1.086 526 L CA 0.975 55.813 54.840 -0.003 0.000 0.760 526 L CB -0.486 41.580 42.059 0.012 0.000 0.910 526 L HN 0.422 nan 8.230 nan 0.000 0.437 527 A N -0.086 122.753 122.820 0.032 0.000 2.014 527 A HA 0.087 4.404 4.320 -0.005 0.000 0.218 527 A C 1.235 178.872 177.584 0.089 0.000 1.163 527 A CA 0.745 52.818 52.037 0.059 0.000 0.652 527 A CB -0.247 18.792 19.000 0.064 0.000 0.808 527 A HN 0.373 nan 8.150 nan 0.000 0.449 528 I N -0.736 119.892 120.570 0.097 0.000 2.595 528 I HA 0.233 4.400 4.170 -0.005 0.000 0.275 528 I C -2.343 173.847 176.117 0.121 0.000 1.092 528 I CA -1.547 59.841 61.300 0.147 0.000 1.145 528 I CB 2.087 40.235 38.000 0.248 0.000 1.276 528 I HN -0.056 nan 8.210 nan 0.000 0.497 529 P HA -0.084 nan 4.420 nan 0.000 0.226 529 P C 0.990 178.363 177.300 0.121 0.000 1.153 529 P CA 0.996 64.145 63.100 0.081 0.000 0.777 529 P CB 0.223 31.956 31.700 0.054 0.000 0.794 530 Q N -1.316 118.570 119.800 0.143 0.000 2.425 530 Q HA 0.021 4.359 4.340 -0.005 0.000 0.204 530 Q C 1.094 177.311 176.000 0.361 0.000 0.933 530 Q CA 0.218 56.138 55.803 0.195 0.000 0.939 530 Q CB -0.849 27.936 28.738 0.078 0.000 1.044 530 Q HN 0.388 nan 8.270 nan 0.000 0.513 531 C N -0.636 118.863 119.300 0.332 0.000 2.484 531 C HA 0.819 5.276 4.460 -0.005 0.000 0.409 531 C C -0.274 174.851 174.990 0.225 0.000 1.434 531 C CA -1.110 58.138 59.018 0.384 0.000 1.913 531 C CB 1.455 29.380 27.740 0.308 0.000 2.028 531 C HN 0.129 nan 8.230 nan 0.000 0.516 532 R N 0.402 120.998 120.500 0.159 0.000 2.673 532 R HA 0.773 5.110 4.340 -0.005 0.000 0.281 532 R C -1.578 174.820 176.300 0.164 0.000 0.991 532 R CA -0.624 55.492 56.100 0.026 0.000 0.896 532 R CB 1.400 31.518 30.300 -0.302 0.000 1.201 532 R HN 0.878 nan 8.270 nan 0.000 0.457 533 L N 0.982 122.259 121.223 0.090 0.000 2.386 533 L HA 0.541 4.878 4.340 -0.005 0.000 0.271 533 L C 0.758 177.676 176.870 0.080 0.000 0.993 533 L CA -0.879 54.005 54.840 0.073 0.000 0.819 533 L CB 2.289 44.304 42.059 -0.074 0.000 1.294 533 L HN 0.731 nan 8.230 nan 0.000 0.414 534 T N -0.499 114.127 114.554 0.118 0.000 2.847 534 T HA 0.595 4.942 4.350 -0.005 0.000 0.279 534 T C -2.434 172.258 174.700 -0.014 0.000 0.984 534 T CA -1.605 60.556 62.100 0.102 0.000 0.988 534 T CB 1.386 70.338 68.868 0.141 0.000 1.040 534 T HN 0.208 nan 8.240 nan 0.000 0.528 535 P HA 0.397 nan 4.420 nan 0.000 0.279 535 P C -0.635 176.603 177.300 -0.104 0.000 1.282 535 P CA -0.801 62.264 63.100 -0.059 0.000 0.788 535 P CB 0.286 31.968 31.700 -0.029 0.000 1.139 536 L N 0.013 121.184 121.223 -0.088 0.000 2.418 536 L HA 0.484 4.821 4.340 -0.005 0.000 0.265 536 L C 0.671 177.413 176.870 -0.214 0.000 1.143 536 L CA 1.046 55.808 54.840 -0.130 0.000 0.809 536 L CB 0.485 42.533 42.059 -0.018 0.000 1.124 536 L HN 0.325 nan 8.230 nan 0.000 0.456 537 S N 1.362 116.822 115.700 -0.400 0.000 2.776 537 S HA 0.708 5.175 4.470 -0.005 0.000 0.292 537 S C -0.885 173.627 174.600 -0.146 0.000 1.187 537 S CA -0.774 57.252 58.200 -0.289 0.000 0.834 537 S CB 1.155 64.165 63.200 -0.317 0.000 1.199 537 S HN 0.540 nan 8.310 nan 0.000 0.514 538 R N 0.269 120.810 120.500 0.069 0.000 2.668 538 R HA 0.659 4.996 4.340 -0.005 0.000 0.279 538 R C -1.432 175.013 176.300 0.243 0.000 0.976 538 R CA -0.754 55.430 56.100 0.140 0.000 0.978 538 R CB 0.984 31.306 30.300 0.037 0.000 1.133 538 R HN 0.352 nan 8.270 nan 0.000 0.484 539 L N 3.365 124.660 121.223 0.120 0.000 2.322 539 L HA 0.485 4.822 4.340 -0.005 0.000 0.279 539 L C -2.034 174.745 176.870 -0.151 0.000 1.036 539 L CA -1.999 52.845 54.840 0.008 0.000 0.807 539 L CB 1.295 43.350 42.059 -0.006 0.000 1.226 539 L HN 0.502 nan 8.230 nan 0.000 0.433 540 P HA 0.218 nan 4.420 nan 0.000 0.279 540 P C -0.674 176.490 177.300 -0.226 0.000 1.282 540 P CA -0.355 62.635 63.100 -0.182 0.000 0.788 540 P CB 0.600 32.269 31.700 -0.053 0.000 1.139 541 F N -1.154 118.801 119.950 0.009 0.000 2.368 541 F HA 0.465 4.990 4.527 -0.004 0.000 0.315 541 F C 1.762 177.556 175.800 -0.010 0.000 1.145 541 F CA 0.598 58.602 58.000 0.006 0.000 1.095 541 F CB -0.080 38.927 39.000 0.011 0.000 1.286 541 F HN 0.341 nan 8.300 nan 0.000 0.530 542 G N 0.111 109.040 108.800 0.215 0.000 3.182 542 G HA2 0.333 4.291 3.960 -0.005 0.000 0.167 542 G HA3 0.333 4.291 3.960 -0.005 0.000 0.167 542 G C -0.497 174.446 174.900 0.072 0.000 1.537 542 G CA -0.551 44.606 45.100 0.095 0.000 1.046 542 G HN 0.290 nan 8.290 nan 0.000 0.580 543 M N 1.194 120.819 119.600 0.041 0.000 2.264 543 M HA 0.572 5.049 4.480 -0.005 0.000 0.352 543 M C 0.360 176.668 176.300 0.014 0.000 1.173 543 M CA -1.098 54.215 55.300 0.021 0.000 1.075 543 M CB 0.980 33.586 32.600 0.010 0.000 1.621 543 M HN 0.452 nan 8.290 nan 0.000 0.457 544 A N 6.187 129.006 122.820 -0.001 0.000 2.302 544 A HA 0.807 5.124 4.320 -0.005 0.000 0.285 544 A C -2.242 175.336 177.584 -0.009 0.000 1.105 544 A CA -1.047 50.982 52.037 -0.015 0.000 0.816 544 A CB -0.200 18.781 19.000 -0.030 0.000 1.067 544 A HN 0.577 nan 8.150 nan 0.000 0.489 545 P HA 0.579 nan 4.420 nan 0.000 0.282 545 P C 0.226 177.520 177.300 -0.009 0.000 1.259 545 P CA 0.752 63.848 63.100 -0.006 0.000 0.826 545 P CB 1.288 32.985 31.700 -0.005 0.000 1.064 546 G N 2.276 111.072 108.800 -0.007 0.000 2.661 546 G HA2 -0.083 3.874 3.960 -0.005 0.000 0.685 546 G HA3 -0.083 3.874 3.960 -0.005 0.000 0.685 546 G C -1.838 173.057 174.900 -0.008 0.000 1.298 546 G CA -0.201 44.894 45.100 -0.008 0.000 0.855 546 G HN 0.490 nan 8.290 nan 0.000 0.560 547 P HA 0.197 nan 4.420 nan 0.000 0.240 547 P C 1.375 178.671 177.300 -0.008 0.000 1.190 547 P CA 1.393 64.490 63.100 -0.007 0.000 0.781 547 P CB -0.006 31.691 31.700 -0.006 0.000 0.931 548 G N 2.487 111.281 108.800 -0.010 0.000 2.590 548 G HA2 0.263 4.220 3.960 -0.005 0.000 0.276 548 G HA3 0.263 4.220 3.960 -0.005 0.000 0.276 548 G C -1.915 172.979 174.900 -0.011 0.000 1.337 548 G CA -0.641 44.453 45.100 -0.011 0.000 1.030 548 G HN 0.154 nan 8.290 nan 0.000 0.534 549 P HA 0.154 nan 4.420 nan 0.000 0.269 549 P C -0.762 176.529 177.300 -0.015 0.000 1.215 549 P CA -0.050 63.043 63.100 -0.012 0.000 0.780 549 P CB 0.876 32.569 31.700 -0.012 0.000 0.898 550 Q N 1.287 121.082 119.800 -0.009 0.000 2.248 550 Q HA 0.444 4.781 4.340 -0.005 0.000 0.263 550 Q C -1.843 174.154 176.000 -0.005 0.000 1.007 550 Q CA -1.669 54.130 55.803 -0.007 0.000 0.877 550 Q CB 0.392 29.131 28.738 0.002 0.000 1.315 550 Q HN 0.461 nan 8.270 nan 0.000 0.454 551 P HA 0.126 nan 4.420 nan 0.000 0.272 551 P C -0.104 177.223 177.300 0.045 0.000 1.223 551 P CA -0.242 62.865 63.100 0.011 0.000 0.784 551 P CB 0.384 32.094 31.700 0.016 0.000 0.923 552 G N 2.221 111.052 108.800 0.052 0.000 2.491 552 G HA2 0.164 4.121 3.960 -0.005 0.000 0.238 552 G HA3 0.164 4.121 3.960 -0.005 0.000 0.238 552 G C -1.491 173.449 174.900 0.068 0.000 1.277 552 G CA -0.849 44.282 45.100 0.051 0.000 0.851 552 G HN 0.343 nan 8.290 nan 0.000 0.573 553 P HA -0.094 nan 4.420 nan 0.000 0.218 553 P C 1.726 179.055 177.300 0.048 0.000 1.146 553 P CA 0.826 63.951 63.100 0.043 0.000 0.813 553 P CB 0.162 31.878 31.700 0.027 0.000 0.778 554 L N -2.209 119.046 121.223 0.054 0.000 2.446 554 L HA 0.051 4.388 4.340 -0.005 0.000 0.219 554 L C 1.253 178.167 176.870 0.072 0.000 1.116 554 L CA -0.055 54.817 54.840 0.053 0.000 0.844 554 L CB -0.323 41.764 42.059 0.046 0.000 0.970 554 L HN -0.133 nan 8.230 nan 0.000 0.457 555 R N 2.565 123.136 120.500 0.119 0.000 2.537 555 R HA -0.012 4.325 4.340 -0.005 0.000 0.281 555 R C 0.099 176.463 176.300 0.106 0.000 0.988 555 R CA 0.410 56.627 56.100 0.195 0.000 1.077 555 R CB 0.206 30.721 30.300 0.358 0.000 0.932 555 R HN 0.377 nan 8.270 nan 0.000 0.409 556 E N 0.866 121.088 120.200 0.036 0.000 2.207 556 E HA 0.368 4.715 4.350 -0.005 0.000 0.270 556 E C -0.662 175.713 176.600 -0.376 0.000 0.927 556 E CA -0.955 55.343 56.400 -0.170 0.000 0.799 556 E CB 1.533 31.198 29.700 -0.058 0.000 1.172 556 E HN 0.509 nan 8.360 nan 0.000 0.404 557 S N 2.256 117.558 115.700 -0.662 0.000 2.738 557 S HA 0.292 4.759 4.470 -0.005 0.000 0.284 557 S C 0.928 175.426 174.600 -0.169 0.000 1.146 557 S CA -0.864 56.978 58.200 -0.596 0.000 0.997 557 S CB 0.536 63.289 63.200 -0.744 0.000 1.081 557 S HN 0.573 nan 8.310 nan 0.000 0.553 558 I N 0.631 121.171 120.570 -0.051 0.000 3.251 558 I HA 0.140 4.307 4.170 -0.005 0.000 0.277 558 I C 0.469 176.595 176.117 0.014 0.000 1.268 558 I CA 0.240 61.543 61.300 0.006 0.000 1.449 558 I CB -1.358 36.668 38.000 0.042 0.000 1.083 558 I HN 0.338 nan 8.210 nan 0.000 0.464 559 V N 2.046 121.963 119.914 0.004 0.000 2.521 559 V HA -0.015 4.102 4.120 -0.005 0.000 0.286 559 V C 0.515 176.660 176.094 0.085 0.000 1.034 559 V CA -0.138 62.195 62.300 0.054 0.000 1.045 559 V CB 0.895 32.760 31.823 0.071 0.000 0.974 559 V HN 0.289 nan 8.190 nan 0.000 0.480 560 C N 5.220 124.585 119.300 0.107 0.000 2.349 560 C HA 0.875 5.332 4.460 -0.005 0.000 0.361 560 C C -0.199 174.902 174.990 0.183 0.000 1.189 560 C CA -0.600 58.485 59.018 0.111 0.000 2.155 560 C CB 1.045 28.822 27.740 0.063 0.000 2.336 560 C HN 0.946 nan 8.230 nan 0.000 0.540 561 Y N 0.014 120.315 120.300 0.000 0.000 2.670 561 Y HA 0.838 5.383 4.550 -0.009 0.000 0.334 561 Y C -1.150 174.701 175.900 -0.081 0.000 1.185 561 Y CA -1.710 56.295 58.100 -0.158 0.000 1.053 561 Y CB 0.911 39.141 38.460 -0.384 0.000 1.298 561 Y HN 0.704 nan 8.280 nan 0.000 0.459 562 F N 0.569 120.344 119.950 -0.293 0.000 2.686 562 F HA 0.828 5.351 4.527 -0.007 0.000 0.311 562 F C -1.858 173.811 175.800 -0.217 0.000 1.128 562 F CA -1.530 56.275 58.000 -0.325 0.000 0.946 562 F CB 2.022 40.877 39.000 -0.241 0.000 1.336 562 F HN 0.591 nan 8.300 nan 0.000 0.457 563 M N 2.672 122.307 119.600 0.059 0.000 2.395 563 M HA 0.577 5.054 4.480 -0.005 0.000 0.307 563 M C -1.613 174.602 176.300 -0.143 0.000 1.091 563 M CA -0.807 54.407 55.300 -0.145 0.000 0.919 563 M CB 2.352 34.817 32.600 -0.225 0.000 1.662 563 M HN 0.594 nan 8.290 nan 0.000 0.440 564 V N 4.692 124.515 119.914 -0.152 0.000 2.370 564 V HA 0.437 4.554 4.120 -0.005 0.000 0.283 564 V C -0.705 175.340 176.094 -0.081 0.000 1.023 564 V CA -0.500 61.783 62.300 -0.028 0.000 0.857 564 V CB 1.078 32.946 31.823 0.074 0.000 0.985 564 V HN 0.605 nan 8.190 nan 0.000 0.443 565 F N 5.500 125.575 119.950 0.207 0.000 2.404 565 F HA 0.720 5.248 4.527 0.001 0.000 0.339 565 F C 0.111 176.198 175.800 0.477 0.000 1.105 565 F CA -0.479 57.708 58.000 0.312 0.000 1.087 565 F CB 1.164 40.222 39.000 0.095 0.000 1.143 565 F HN 0.207 nan 8.300 nan 0.000 0.491 566 L N 2.174 123.840 121.223 0.738 0.000 2.371 566 L HA 0.388 4.725 4.340 -0.005 0.000 0.262 566 L C 0.658 177.804 176.870 0.461 0.000 1.006 566 L CA -0.696 54.511 54.840 0.612 0.000 0.818 566 L CB 2.219 44.514 42.059 0.393 0.000 1.354 566 L HN 0.569 nan 8.230 nan 0.000 0.415 567 Q N -0.093 119.812 119.800 0.175 0.000 2.389 567 Q HA 0.035 4.373 4.340 -0.005 0.000 0.204 567 Q C 0.038 176.063 176.000 0.042 0.000 0.944 567 Q CA 0.813 56.566 55.803 -0.083 0.000 0.908 567 Q CB 0.429 28.969 28.738 -0.330 0.000 1.002 567 Q HN 0.792 nan 8.270 nan 0.000 0.493 568 T N -4.244 110.396 114.554 0.142 0.000 2.900 568 T HA 0.234 4.581 4.350 -0.005 0.000 0.295 568 T C 0.025 174.835 174.700 0.183 0.000 1.044 568 T CA -0.793 61.396 62.100 0.149 0.000 0.995 568 T CB 1.752 70.698 68.868 0.130 0.000 1.072 568 T HN 0.058 nan 8.240 nan 0.000 0.473 569 H N 1.315 120.442 119.070 0.094 0.000 2.428 569 H HA 0.153 4.706 4.556 -0.006 0.000 0.296 569 H C 1.676 177.042 175.328 0.062 0.000 1.062 569 H CA 1.339 57.429 56.048 0.069 0.000 1.350 569 H CB -0.031 29.756 29.762 0.042 0.000 1.403 569 H HN 0.531 nan 8.280 nan 0.000 0.533 570 I N -0.029 120.599 120.570 0.098 0.000 2.179 570 I HA -0.255 3.913 4.170 -0.005 0.000 0.242 570 I C 2.082 178.237 176.117 0.063 0.000 1.088 570 I CA 1.171 62.510 61.300 0.065 0.000 1.357 570 I CB -1.301 36.755 38.000 0.094 0.000 1.051 570 I HN 0.297 nan 8.210 nan 0.000 0.409 571 F N 1.802 121.730 119.950 -0.036 0.000 2.325 571 F HA -0.015 4.508 4.527 -0.006 0.000 0.299 571 F C 2.392 178.168 175.800 -0.041 0.000 1.090 571 F CA 0.891 58.876 58.000 -0.025 0.000 1.392 571 F CB -0.331 38.675 39.000 0.009 0.000 1.053 571 F HN 0.021 nan 8.300 nan 0.000 0.521 572 A N -0.342 122.358 122.820 -0.199 0.000 1.898 572 A HA -0.158 4.159 4.320 -0.005 0.000 0.216 572 A C 2.085 179.480 177.584 -0.314 0.000 1.181 572 A CA 1.619 53.484 52.037 -0.287 0.000 0.620 572 A CB -0.769 18.101 19.000 -0.217 0.000 0.819 572 A HN 0.345 nan 8.150 nan 0.000 0.442 573 E N -0.275 119.737 120.200 -0.313 0.000 2.110 573 E HA -0.107 4.240 4.350 -0.005 0.000 0.193 573 E C 1.883 178.379 176.600 -0.173 0.000 0.988 573 E CA 1.329 57.589 56.400 -0.234 0.000 0.804 573 E CB -0.278 29.305 29.700 -0.195 0.000 0.745 573 E HN 0.267 nan 8.360 nan 0.000 0.458 574 V N 0.528 120.336 119.914 -0.177 0.000 2.379 574 V HA -0.181 3.936 4.120 -0.005 0.000 0.245 574 V C 2.386 178.347 176.094 -0.221 0.000 1.044 574 V CA 1.446 63.661 62.300 -0.141 0.000 1.036 574 V CB -0.411 31.388 31.823 -0.039 0.000 0.664 574 V HN 0.361 nan 8.190 nan 0.000 0.453 575 L N 0.161 121.129 121.223 -0.425 0.000 2.042 575 L HA -0.235 4.102 4.340 -0.005 0.000 0.210 575 L C 2.648 179.388 176.870 -0.217 0.000 1.076 575 L CA 2.123 56.720 54.840 -0.405 0.000 0.749 575 L CB -0.416 41.297 42.059 -0.578 0.000 0.893 575 L HN 0.366 nan 8.230 nan 0.000 0.432 576 K N -0.200 120.083 120.400 -0.195 0.000 2.032 576 K HA -0.240 4.077 4.320 -0.005 0.000 0.209 576 K C 1.612 178.152 176.600 -0.099 0.000 1.048 576 K CA 2.008 58.216 56.287 -0.132 0.000 0.927 576 K CB -0.098 32.329 32.500 -0.121 0.000 0.712 576 K HN 0.329 nan 8.250 nan 0.000 0.441 577 D N 0.368 120.712 120.400 -0.093 0.000 2.117 577 D HA -0.138 4.499 4.640 -0.005 0.000 0.197 577 D C 1.782 178.051 176.300 -0.052 0.000 0.987 577 D CA 1.402 55.363 54.000 -0.064 0.000 0.829 577 D CB -0.199 40.568 40.800 -0.055 0.000 0.961 577 D HN 0.384 nan 8.370 nan 0.000 0.460 578 A N 0.538 123.323 122.820 -0.058 0.000 1.898 578 A HA -0.107 4.210 4.320 -0.005 0.000 0.216 578 A C 2.383 179.947 177.584 -0.033 0.000 1.181 578 A CA 0.803 52.818 52.037 -0.036 0.000 0.620 578 A CB -0.611 18.369 19.000 -0.033 0.000 0.819 578 A HN 0.186 nan 8.150 nan 0.000 0.442 579 I N -0.636 119.905 120.570 -0.048 0.000 2.202 579 I HA -0.226 3.941 4.170 -0.005 0.000 0.242 579 I C 2.441 178.533 176.117 -0.043 0.000 1.091 579 I CA 1.180 62.456 61.300 -0.040 0.000 1.368 579 I CB -0.239 37.728 38.000 -0.054 0.000 1.058 579 I HN 0.206 nan 8.210 nan 0.000 0.410 580 K N 0.576 120.944 120.400 -0.053 0.000 2.057 580 K HA -0.196 4.121 4.320 -0.005 0.000 0.207 580 K C 1.666 178.245 176.600 -0.035 0.000 1.049 580 K CA 1.520 57.777 56.287 -0.050 0.000 0.931 580 K CB -0.383 32.087 32.500 -0.050 0.000 0.714 580 K HN 0.290 nan 8.250 nan 0.000 0.440 581 D N 1.138 121.521 120.400 -0.028 0.000 2.144 581 D HA -0.143 4.495 4.640 -0.005 0.000 0.200 581 D C 1.777 178.070 176.300 -0.012 0.000 0.978 581 D CA 0.407 54.396 54.000 -0.018 0.000 0.833 581 D CB -0.132 40.660 40.800 -0.013 0.000 0.961 581 D HN 0.033 nan 8.370 nan 0.000 0.470 582 L N 0.695 121.911 121.223 -0.011 0.000 2.056 582 L HA -0.090 4.247 4.340 -0.005 0.000 0.207 582 L C 2.001 178.868 176.870 -0.004 0.000 1.078 582 L CA 1.327 56.165 54.840 -0.003 0.000 0.749 582 L CB -0.661 41.399 42.059 0.002 0.000 0.901 582 L HN -0.084 nan 8.230 nan 0.000 0.433 583 V N 0.675 120.582 119.914 -0.012 0.000 2.871 583 V HA -0.222 3.895 4.120 -0.005 0.000 0.256 583 V C 2.678 178.763 176.094 -0.016 0.000 1.082 583 V CA 1.335 63.627 62.300 -0.014 0.000 1.105 583 V CB -0.237 31.570 31.823 -0.026 0.000 0.713 583 V HN 0.626 nan 8.190 nan 0.000 0.473 584 M N 0.451 120.039 119.600 -0.018 0.000 2.557 584 M HA -0.074 4.403 4.480 -0.005 0.000 0.259 584 M C 1.646 177.940 176.300 -0.011 0.000 1.086 584 M CA 2.081 57.371 55.300 -0.017 0.000 1.096 584 M CB -0.607 31.981 32.600 -0.019 0.000 1.424 584 M HN 0.347 nan 8.290 nan 0.000 0.488 585 T N -2.032 112.518 114.554 -0.007 0.000 3.065 585 T HA 0.232 4.580 4.350 -0.005 0.000 0.252 585 T C 0.605 175.304 174.700 -0.002 0.000 1.099 585 T CA -0.117 61.981 62.100 -0.004 0.000 1.063 585 T CB -0.051 68.816 68.868 -0.002 0.000 0.948 585 T HN 0.432 nan 8.240 nan 0.000 0.506 586 K N 1.937 122.335 120.400 -0.002 0.000 2.090 586 K HA 0.483 4.800 4.320 -0.005 0.000 0.250 586 K C -2.723 173.877 176.600 -0.000 0.000 1.004 586 K CA -2.105 54.183 56.287 0.000 0.000 0.919 586 K CB 0.244 32.746 32.500 0.003 0.000 1.045 586 K HN 0.033 nan 8.250 nan 0.000 0.471 587 P HA 0.067 nan 4.420 nan 0.000 0.277 587 P C -1.072 176.230 177.300 0.003 0.000 1.271 587 P CA -0.396 62.705 63.100 0.003 0.000 0.795 587 P CB 0.482 32.185 31.700 0.004 0.000 1.101 588 A N 2.036 124.859 122.820 0.004 0.000 2.386 588 A HA 0.315 4.632 4.320 -0.005 0.000 0.248 588 A C -1.246 176.344 177.584 0.010 0.000 1.082 588 A CA -0.566 51.474 52.037 0.005 0.000 0.789 588 A CB -0.895 18.108 19.000 0.006 0.000 1.025 588 A HN 0.516 nan 8.150 nan 0.000 0.490 589 P HA 0.025 nan 4.420 nan 0.000 0.251 589 P C 1.022 178.326 177.300 0.006 0.000 1.223 589 P CA 0.651 63.758 63.100 0.011 0.000 0.796 589 P CB 0.190 31.902 31.700 0.019 0.000 1.068 590 T N 1.059 115.619 114.554 0.009 0.000 2.759 590 T HA -0.164 4.183 4.350 -0.005 0.000 0.269 590 T C 1.888 176.582 174.700 -0.010 0.000 1.042 590 T CA 1.912 64.016 62.100 0.007 0.000 1.140 590 T CB -1.026 67.851 68.868 0.015 0.000 0.864 590 T HN 0.373 nan 8.240 nan 0.000 0.455 591 C N 1.667 120.960 119.300 -0.011 0.000 2.449 591 C HA 0.117 4.574 4.460 -0.005 0.000 0.283 591 C C 1.962 176.930 174.990 -0.035 0.000 1.453 591 C CA -0.329 58.676 59.018 -0.021 0.000 1.779 591 C CB -1.386 26.345 27.740 -0.014 0.000 1.779 591 C HN 0.342 nan 8.230 nan 0.000 0.546 592 N N 1.112 119.791 118.700 -0.035 0.000 2.398 592 N HA 0.270 5.007 4.740 -0.005 0.000 0.188 592 N C 0.366 175.818 175.510 -0.097 0.000 1.122 592 N CA 0.152 53.172 53.050 -0.051 0.000 0.866 592 N CB -0.188 38.283 38.487 -0.027 0.000 0.970 592 N HN 0.612 nan 8.380 nan 0.000 0.462 593 I N 2.033 122.543 120.570 -0.100 0.000 2.648 593 I HA -0.036 4.131 4.170 -0.005 0.000 0.284 593 I C 0.481 176.444 176.117 -0.256 0.000 1.153 593 I CA 0.140 61.343 61.300 -0.163 0.000 1.426 593 I CB 0.487 38.426 38.000 -0.101 0.000 1.381 593 I HN -0.203 nan 8.210 nan 0.000 0.571 594 R N 5.573 125.783 120.500 -0.484 0.000 2.664 594 R HA 0.718 5.055 4.340 -0.005 0.000 0.286 594 R C -1.146 174.871 176.300 -0.472 0.000 0.967 594 R CA -0.799 54.945 56.100 -0.594 0.000 0.933 594 R CB 1.934 31.567 30.300 -1.112 0.000 1.146 594 R HN 0.342 nan 8.270 nan 0.000 0.468 595 V N -0.040 119.751 119.914 -0.204 0.000 2.760 595 V HA 0.620 4.738 4.120 -0.005 0.000 0.309 595 V C -0.114 176.000 176.094 0.034 0.000 1.077 595 V CA -0.824 61.437 62.300 -0.066 0.000 0.910 595 V CB 2.101 33.866 31.823 -0.097 0.000 1.008 595 V HN 0.828 nan 8.190 nan 0.000 0.424 596 T N 2.212 116.825 114.554 0.098 0.000 2.923 596 T HA 0.620 4.967 4.350 -0.005 0.000 0.311 596 T C -1.091 173.615 174.700 0.010 0.000 1.183 596 T CA -0.274 61.859 62.100 0.055 0.000 1.020 596 T CB 1.872 70.782 68.868 0.069 0.000 1.165 596 T HN 0.505 nan 8.240 nan 0.000 0.482 597 V N 3.192 123.084 119.914 -0.038 0.000 2.583 597 V HA 0.403 4.520 4.120 -0.005 0.000 0.287 597 V C 0.528 176.572 176.094 -0.083 0.000 1.051 597 V CA -0.571 61.686 62.300 -0.072 0.000 1.010 597 V CB 1.108 32.870 31.823 -0.102 0.000 0.988 597 V HN 1.024 nan 8.190 nan 0.000 0.478 598 C N 4.427 123.642 119.300 -0.141 0.000 2.345 598 C HA 0.643 5.100 4.460 -0.005 0.000 0.323 598 C C 0.392 175.171 174.990 -0.353 0.000 1.276 598 C CA -0.411 58.428 59.018 -0.298 0.000 1.543 598 C CB 0.634 28.127 27.740 -0.412 0.000 2.211 598 C HN 0.917 nan 8.230 nan 0.000 0.493 599 S N 4.906 120.432 115.700 -0.290 0.000 2.474 599 S HA 0.556 5.023 4.470 -0.005 0.000 0.321 599 S C -0.869 173.608 174.600 -0.205 0.000 1.080 599 S CA -0.296 57.810 58.200 -0.156 0.000 1.106 599 S CB 0.412 63.579 63.200 -0.055 0.000 0.984 599 S HN 0.565 nan 8.310 nan 0.000 0.464 600 F N 2.504 122.528 119.950 0.123 0.000 2.404 600 F HA 0.249 4.780 4.527 0.006 0.000 0.359 600 F C 1.270 177.117 175.800 0.078 0.000 1.134 600 F CA -1.121 56.947 58.000 0.112 0.000 1.160 600 F CB 0.363 39.463 39.000 0.167 0.000 1.186 600 F HN 0.456 nan 8.300 nan 0.000 0.526 601 D N 1.042 121.567 120.400 0.208 0.000 2.116 601 D HA -0.183 4.455 4.640 -0.005 0.000 0.193 601 D C 1.122 177.497 176.300 0.126 0.000 0.998 601 D CA 1.702 55.776 54.000 0.122 0.000 0.836 601 D CB 0.055 40.901 40.800 0.077 0.000 0.951 601 D HN 0.473 nan 8.370 nan 0.000 0.449 602 D N -0.435 120.050 120.400 0.141 0.000 2.368 602 D HA 0.307 4.944 4.640 -0.005 0.000 0.218 602 D C 1.007 177.371 176.300 0.107 0.000 1.112 602 D CA 0.402 54.463 54.000 0.101 0.000 0.834 602 D CB 0.486 41.328 40.800 0.071 0.000 0.953 602 D HN 0.192 nan 8.370 nan 0.000 0.505 603 G N 0.302 109.208 108.800 0.176 0.000 2.888 603 G HA2 -0.209 3.749 3.960 -0.005 0.000 0.441 603 G HA3 -0.209 3.749 3.960 -0.005 0.000 0.441 603 G C -0.516 174.384 174.900 0.001 0.000 1.461 603 G CA -0.632 44.561 45.100 0.155 0.000 0.897 603 G HN 0.166 nan 8.290 nan 0.000 0.547 604 V N 1.156 121.022 119.914 -0.080 0.000 2.483 604 V HA 0.372 4.489 4.120 -0.005 0.000 0.297 604 V C -0.343 175.693 176.094 -0.096 0.000 1.027 604 V CA -0.684 61.481 62.300 -0.224 0.000 0.855 604 V CB 1.935 33.425 31.823 -0.555 0.000 0.995 604 V HN 0.736 nan 8.190 nan 0.000 0.424 605 D N 5.664 126.012 120.400 -0.087 0.000 2.517 605 D HA 0.235 4.872 4.640 -0.005 0.000 0.220 605 D C 0.156 176.384 176.300 -0.120 0.000 1.158 605 D CA 0.025 54.003 54.000 -0.036 0.000 0.992 605 D CB 0.862 41.651 40.800 -0.018 0.000 1.058 605 D HN 0.379 nan 8.370 nan 0.000 0.516 606 L N 3.500 124.599 121.223 -0.206 0.000 2.525 606 L HA 0.060 4.398 4.340 -0.005 0.000 0.278 606 L C -0.816 175.943 176.870 -0.183 0.000 1.218 606 L CA -1.208 53.417 54.840 -0.357 0.000 0.878 606 L CB -0.295 41.342 42.059 -0.704 0.000 1.127 606 L HN 0.143 nan 8.230 nan 0.000 0.492 607 P HA 0.000 nan 4.420 nan 0.000 0.216 607 P CA 0.000 63.043 63.100 -0.096 0.000 0.800 607 P CB 0.000 31.644 31.700 -0.094 0.000 0.726