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 3cio_1_A DATA FIRST_RESID 452 DATA SEQUENCE GVEAPEQLEE HGISVYATIP MSEWLDKRXX XXXXXXXXXQ QRHRTKNIPF DATA SEQUENCE LAVDNPADSA VEAVRALRTS LHFAMMETEN NILMITGATP DSGKTFVSST DATA SEQUENCE LAAVIAQSDQ KVLFIDADLR RGYSHNLFTV SNEHGLSEYL AGKDELNKVI DATA SEQUENCE QHFGKGGFDV ITRGQVPPNP SELLMRDRMR QLLEWANDHY DLVIVDTPPM DATA SEQUENCE LAVSDAAVVG RSVGTSLLVA RFGLNTAKEV SLSMQRLEQA GVNIKGAILN DATA SEQUENCE GVIKRASTAY SYGYNY 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 452 G HA2 0.000 nan 3.960 nan 0.000 0.244 452 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 452 G C 0.000 174.732 174.900 -0.280 0.000 0.946 452 G CA 0.000 44.864 45.100 -0.393 0.000 0.502 453 V N 1.342 121.094 119.914 -0.271 0.000 2.388 453 V HA 0.277 4.394 4.120 -0.005 0.000 0.217 453 V C 1.725 177.673 176.094 -0.243 0.000 1.085 453 V CA 2.866 65.058 62.300 -0.179 0.000 1.092 453 V CB -0.679 31.085 31.823 -0.098 0.000 0.695 453 V HN 1.199 nan 8.190 nan 0.000 0.482 454 E N -0.747 119.265 120.200 -0.314 0.000 4.086 454 E HA -0.205 4.142 4.350 -0.005 0.000 0.363 454 E C 0.157 176.809 176.600 0.088 0.000 0.616 454 E CA 0.617 56.781 56.400 -0.393 0.000 1.293 454 E CB -1.945 27.332 29.700 -0.704 0.000 1.747 454 E HN 1.000 nan 8.360 nan 0.000 0.405 455 A N -0.116 122.735 122.820 0.051 0.000 2.353 455 A HA 0.570 4.887 4.320 -0.005 0.000 0.299 455 A C -2.293 175.339 177.584 0.079 0.000 1.089 455 A CA -1.419 50.670 52.037 0.087 0.000 0.736 455 A CB 1.237 20.267 19.000 0.051 0.000 1.195 455 A HN -0.172 nan 8.150 nan 0.000 0.447 456 P HA -0.210 nan 4.420 nan 0.000 0.216 456 P C 0.817 178.155 177.300 0.064 0.000 1.154 456 P CA 1.657 64.805 63.100 0.080 0.000 0.865 456 P CB 0.369 32.114 31.700 0.075 0.000 0.789 457 E N -1.080 119.151 120.200 0.052 0.000 2.347 457 E HA -0.138 4.209 4.350 -0.005 0.000 0.196 457 E C 1.878 178.500 176.600 0.038 0.000 1.008 457 E CA 0.519 56.943 56.400 0.039 0.000 0.852 457 E CB -0.770 28.948 29.700 0.029 0.000 0.783 457 E HN 0.383 nan 8.360 nan 0.000 0.505 458 Q N 0.033 119.858 119.800 0.041 0.000 2.515 458 Q HA -0.067 4.269 4.340 -0.005 0.000 0.212 458 Q C 0.772 176.817 176.000 0.075 0.000 0.970 458 Q CA 0.562 56.388 55.803 0.038 0.000 0.941 458 Q CB 0.248 29.000 28.738 0.024 0.000 0.998 458 Q HN 0.198 nan 8.270 nan 0.000 0.518 459 L N -0.691 120.582 121.223 0.083 0.000 2.547 459 L HA 0.111 4.448 4.340 -0.005 0.000 0.218 459 L C 1.818 178.757 176.870 0.115 0.000 1.048 459 L CA 0.835 55.744 54.840 0.114 0.000 0.859 459 L CB -0.995 41.118 42.059 0.090 0.000 1.128 459 L HN 0.229 nan 8.230 nan 0.000 0.483 460 E N 1.255 121.501 120.200 0.077 0.000 2.118 460 E HA -0.271 4.076 4.350 -0.005 0.000 0.195 460 E C 1.677 178.309 176.600 0.053 0.000 0.992 460 E CA 1.649 58.086 56.400 0.061 0.000 0.804 460 E CB -0.068 29.655 29.700 0.039 0.000 0.741 460 E HN 0.576 nan 8.360 nan 0.000 0.458 461 E N 0.603 120.824 120.200 0.034 0.000 2.265 461 E HA -0.197 4.150 4.350 -0.005 0.000 0.196 461 E C 1.616 178.200 176.600 -0.026 0.000 0.996 461 E CA 1.271 57.663 56.400 -0.013 0.000 0.832 461 E CB -0.398 29.270 29.700 -0.053 0.000 0.756 461 E HN 0.319 nan 8.360 nan 0.000 0.491 462 H N -0.415 118.661 119.070 0.011 0.000 2.539 462 H HA 0.235 4.788 4.556 -0.006 0.000 0.267 462 H C 1.234 176.571 175.328 0.016 0.000 0.982 462 H CA 0.810 56.865 56.048 0.011 0.000 1.146 462 H CB 0.555 30.324 29.762 0.012 0.000 1.382 462 H HN 0.438 nan 8.280 nan 0.000 0.577 463 G N 0.962 109.838 108.800 0.126 0.000 2.217 463 G HA2 -0.260 3.697 3.960 -0.005 0.000 0.246 463 G HA3 -0.260 3.697 3.960 -0.005 0.000 0.246 463 G C 0.440 175.391 174.900 0.086 0.000 0.990 463 G CA 0.135 45.287 45.100 0.086 0.000 0.627 463 G HN 0.323 nan 8.290 nan 0.000 0.522 464 I N 2.908 123.540 120.570 0.104 0.000 2.533 464 I HA 0.318 4.485 4.170 -0.005 0.000 0.284 464 I C 1.037 177.213 176.117 0.099 0.000 1.109 464 I CA 0.313 61.669 61.300 0.092 0.000 1.412 464 I CB 1.090 39.136 38.000 0.077 0.000 1.396 464 I HN 0.336 nan 8.210 nan 0.000 0.543 465 S N 6.203 121.977 115.700 0.123 0.000 2.489 465 S HA 0.345 4.812 4.470 -0.005 0.000 0.277 465 S C -0.342 174.387 174.600 0.215 0.000 1.230 465 S CA -0.856 57.425 58.200 0.135 0.000 1.053 465 S CB 1.668 64.951 63.200 0.138 0.000 0.955 465 S HN 0.472 nan 8.310 nan 0.000 0.488 466 V N 6.052 126.060 119.914 0.156 0.000 2.334 466 V HA 0.339 4.455 4.120 -0.005 0.000 0.267 466 V C -0.107 176.112 176.094 0.208 0.000 1.040 466 V CA -0.685 61.731 62.300 0.195 0.000 0.866 466 V CB -0.389 31.509 31.823 0.125 0.000 1.019 466 V HN 0.990 nan 8.190 nan 0.000 0.468 467 Y N 5.236 125.568 120.300 0.053 0.000 2.497 467 Y HA 0.396 4.943 4.550 -0.006 0.000 0.292 467 Y C 1.227 177.165 175.900 0.064 0.000 1.137 467 Y CA 0.583 58.719 58.100 0.060 0.000 1.285 467 Y CB 0.376 38.872 38.460 0.059 0.000 0.991 467 Y HN 0.847 nan 8.280 nan 0.000 0.556 468 A N -1.045 121.899 122.820 0.207 0.000 2.590 468 A HA 0.550 4.867 4.320 -0.005 0.000 0.294 468 A C -1.022 176.635 177.584 0.122 0.000 1.046 468 A CA -0.657 51.465 52.037 0.142 0.000 0.684 468 A CB 0.809 19.894 19.000 0.141 0.000 1.279 468 A HN -0.142 nan 8.150 nan 0.000 0.415 469 T N 1.784 116.398 114.554 0.100 0.000 2.809 469 T HA 0.623 4.970 4.350 -0.005 0.000 0.284 469 T C -0.701 174.047 174.700 0.081 0.000 0.992 469 T CA -0.028 62.127 62.100 0.092 0.000 0.957 469 T CB 0.182 69.096 68.868 0.077 0.000 0.942 469 T HN 0.441 nan 8.240 nan 0.000 0.439 470 I N 6.847 127.469 120.570 0.086 0.000 2.389 470 I HA 0.383 4.550 4.170 -0.005 0.000 0.288 470 I C -2.194 173.939 176.117 0.028 0.000 0.999 470 I CA -2.590 58.762 61.300 0.087 0.000 1.129 470 I CB 2.356 40.452 38.000 0.161 0.000 1.288 470 I HN 0.329 nan 8.210 nan 0.000 0.444 471 P HA 0.211 nan 4.420 nan 0.000 0.276 471 P C -0.969 176.278 177.300 -0.088 0.000 1.244 471 P CA -0.508 62.545 63.100 -0.078 0.000 0.801 471 P CB 1.130 32.794 31.700 -0.061 0.000 1.006 472 M N 1.144 120.659 119.600 -0.142 0.000 2.188 472 M HA 0.172 4.649 4.480 -0.005 0.000 0.357 472 M C 0.696 176.925 176.300 -0.119 0.000 1.204 472 M CA -0.301 54.898 55.300 -0.168 0.000 1.095 472 M CB 0.530 33.027 32.600 -0.173 0.000 1.604 472 M HN 0.296 nan 8.290 nan 0.000 0.464 473 S N 2.387 118.015 115.700 -0.121 0.000 2.505 473 S HA 0.147 4.614 4.470 -0.005 0.000 0.276 473 S C 1.035 175.629 174.600 -0.009 0.000 1.274 473 S CA -0.203 57.985 58.200 -0.020 0.000 1.053 473 S CB 0.432 63.661 63.200 0.048 0.000 0.919 473 S HN 0.669 nan 8.310 nan 0.000 0.490 474 E N 3.121 123.342 120.200 0.036 0.000 2.170 474 E HA -0.076 4.271 4.350 -0.005 0.000 0.191 474 E C 1.112 177.756 176.600 0.073 0.000 0.981 474 E CA 0.543 56.960 56.400 0.028 0.000 0.830 474 E CB -0.064 29.654 29.700 0.030 0.000 0.775 474 E HN 0.955 nan 8.360 nan 0.000 0.470 475 W N 1.522 122.800 121.300 -0.037 0.000 2.392 475 W HA -0.142 4.516 4.660 -0.004 0.000 0.279 475 W C 1.667 178.173 176.519 -0.022 0.000 1.225 475 W CA 0.762 58.094 57.345 -0.022 0.000 1.233 475 W CB 0.023 29.476 29.460 -0.011 0.000 1.122 475 W HN 0.031 nan 8.180 nan 0.000 0.561 476 L N 0.665 121.868 121.223 -0.034 0.000 2.313 476 L HA -0.089 4.247 4.340 -0.005 0.000 0.214 476 L C 1.060 177.802 176.870 -0.215 0.000 1.119 476 L CA 1.883 56.611 54.840 -0.187 0.000 0.809 476 L CB -0.933 41.088 42.059 -0.063 0.000 0.933 476 L HN -0.117 nan 8.230 nan 0.000 0.449 477 D N -0.282 120.023 120.400 -0.159 0.000 2.216 477 D HA -0.085 4.552 4.640 -0.005 0.000 0.208 477 D C 2.071 178.276 176.300 -0.160 0.000 0.960 477 D CA 0.715 54.632 54.000 -0.138 0.000 0.861 477 D CB 0.255 40.998 40.800 -0.095 0.000 0.985 477 D HN 0.223 nan 8.370 nan 0.000 0.493 478 K N 0.144 120.433 120.400 -0.186 0.000 2.147 478 K HA -0.030 4.287 4.320 -0.005 0.000 0.205 478 K C 0.485 176.926 176.600 -0.265 0.000 1.049 478 K CA 0.466 56.640 56.287 -0.189 0.000 0.936 478 K CB 0.188 32.578 32.500 -0.183 0.000 0.722 478 K HN 0.017 nan 8.250 nan 0.000 0.446 492 Q N 2.309 122.055 119.800 -0.090 0.000 2.243 492 Q HA 0.346 4.683 4.340 -0.005 0.000 0.167 492 Q C -0.785 175.071 176.000 -0.240 0.000 0.619 492 Q CA 1.685 57.393 55.803 -0.158 0.000 0.745 492 Q CB 0.530 29.151 28.738 -0.195 0.000 1.071 492 Q HN 0.463 nan 8.270 nan 0.000 0.502 493 R N 0.129 120.427 120.500 -0.336 0.000 1.070 493 R HA -0.137 4.200 4.340 -0.005 0.000 0.423 493 R C -1.635 174.419 176.300 -0.411 0.000 1.363 493 R CA 0.688 56.609 56.100 -0.298 0.000 1.323 493 R CB -1.888 28.338 30.300 -0.124 0.000 3.683 493 R HN 0.568 nan 8.270 nan 0.000 0.499 494 H N 3.225 122.299 119.070 0.007 0.000 2.600 494 H HA 0.631 5.184 4.556 -0.006 0.000 0.357 494 H C 0.107 175.440 175.328 0.008 0.000 1.106 494 H CA -0.330 55.722 56.048 0.008 0.000 1.193 494 H CB 1.677 31.444 29.762 0.007 0.000 1.594 494 H HN 0.721 nan 8.280 nan 0.000 0.526 495 R N 0.390 120.976 120.500 0.143 0.000 3.041 495 R HA 0.741 5.077 4.340 -0.005 0.000 0.254 495 R C -0.947 175.392 176.300 0.064 0.000 1.244 495 R CA -0.795 55.353 56.100 0.079 0.000 1.023 495 R CB 1.879 32.211 30.300 0.054 0.000 1.332 495 R HN 0.529 nan 8.270 nan 0.000 0.463 496 T N -1.132 113.450 114.554 0.046 0.000 2.681 496 T HA 0.490 4.837 4.350 -0.005 0.000 0.296 496 T C -1.623 173.104 174.700 0.045 0.000 1.157 496 T CA -0.208 61.917 62.100 0.042 0.000 1.025 496 T CB 1.038 69.927 68.868 0.035 0.000 1.441 496 T HN 0.809 nan 8.240 nan 0.000 0.504 497 K N 0.584 121.017 120.400 0.055 0.000 2.985 497 K HA -0.105 4.212 4.320 -0.005 0.000 0.599 497 K C -1.189 175.454 176.600 0.072 0.000 2.574 497 K CA 0.534 56.867 56.287 0.076 0.000 1.987 497 K CB -0.584 31.966 32.500 0.084 0.000 2.747 497 K HN 0.733 nan 8.250 nan 0.000 0.148 498 N N 0.693 119.444 118.700 0.085 0.000 2.701 498 N HA 0.497 5.234 4.740 -0.005 0.000 0.290 498 N C -0.587 174.981 175.510 0.097 0.000 1.338 498 N CA -0.243 52.850 53.050 0.072 0.000 0.799 498 N CB 0.607 39.123 38.487 0.047 0.000 1.491 498 N HN 0.563 nan 8.380 nan 0.000 0.540 499 I N -0.152 120.463 120.570 0.076 0.000 2.720 499 I HA 0.573 4.740 4.170 -0.005 0.000 0.287 499 I C -2.339 173.825 176.117 0.078 0.000 1.090 499 I CA -1.231 60.120 61.300 0.085 0.000 1.384 499 I CB -0.286 37.737 38.000 0.038 0.000 1.420 499 I HN 0.348 nan 8.210 nan 0.000 0.575 500 P HA 0.475 nan 4.420 nan 0.000 0.337 500 P C -1.976 175.505 177.300 0.302 0.000 1.467 500 P CA -0.409 62.786 63.100 0.157 0.000 1.313 500 P CB 2.651 34.355 31.700 0.008 0.000 2.043 501 F N 3.275 123.347 119.950 0.203 0.000 2.434 501 F HA 0.223 4.747 4.527 -0.006 0.000 0.367 501 F C 1.229 177.196 175.800 0.278 0.000 1.093 501 F CA -0.905 57.253 58.000 0.262 0.000 1.085 501 F CB 1.014 40.220 39.000 0.345 0.000 1.322 501 F HN 0.128 nan 8.300 nan 0.000 0.452 502 L N 5.389 126.622 121.223 0.016 0.000 2.034 502 L HA -0.222 4.115 4.340 -0.005 0.000 0.217 502 L C 2.301 179.204 176.870 0.055 0.000 1.077 502 L CA 2.652 57.582 54.840 0.151 0.000 0.769 502 L CB -0.849 41.339 42.059 0.214 0.000 0.890 502 L HN 0.644 nan 8.230 nan 0.000 0.435 503 A N -1.229 121.477 122.820 -0.191 0.000 1.917 503 A HA -0.221 4.095 4.320 -0.005 0.000 0.219 503 A C 2.271 179.939 177.584 0.140 0.000 1.182 503 A CA 3.020 55.041 52.037 -0.027 0.000 0.633 503 A CB -1.228 17.754 19.000 -0.029 0.000 0.819 503 A HN 0.601 nan 8.150 nan 0.000 0.448 504 V N -3.150 116.931 119.914 0.280 0.000 2.825 504 V HA 0.010 4.127 4.120 -0.005 0.000 0.246 504 V C 1.637 177.837 176.094 0.176 0.000 1.068 504 V CA 1.500 63.939 62.300 0.231 0.000 1.088 504 V CB -0.575 31.402 31.823 0.257 0.000 0.733 504 V HN 0.305 nan 8.190 nan 0.000 0.468 505 D N 1.708 122.249 120.400 0.235 0.000 2.077 505 D HA -0.104 4.533 4.640 -0.005 0.000 0.197 505 D C 1.211 177.552 176.300 0.069 0.000 0.983 505 D CA 1.932 56.075 54.000 0.239 0.000 0.841 505 D CB -0.330 40.752 40.800 0.471 0.000 0.992 505 D HN 0.645 nan 8.370 nan 0.000 0.450 506 N N 0.182 118.881 118.700 -0.002 0.000 2.816 506 N HA 0.143 4.879 4.740 -0.005 0.000 0.236 506 N C -2.175 173.281 175.510 -0.089 0.000 1.076 506 N CA -1.447 51.451 53.050 -0.254 0.000 0.902 506 N CB 1.715 39.771 38.487 -0.720 0.000 1.149 506 N HN -0.214 nan 8.380 nan 0.000 0.506 507 P HA -0.052 nan 4.420 nan 0.000 0.219 507 P C 0.809 178.092 177.300 -0.028 0.000 1.150 507 P CA 0.733 63.825 63.100 -0.014 0.000 0.814 507 P CB 0.280 31.978 31.700 -0.004 0.000 0.787 508 A N -0.988 121.794 122.820 -0.064 0.000 2.209 508 A HA -0.079 4.238 4.320 -0.005 0.000 0.212 508 A C 1.152 178.703 177.584 -0.054 0.000 1.158 508 A CA 0.294 52.296 52.037 -0.058 0.000 0.742 508 A CB -1.212 17.742 19.000 -0.077 0.000 0.790 508 A HN 0.103 nan 8.150 nan 0.000 0.472 509 D N 0.504 120.869 120.400 -0.059 0.000 2.515 509 D HA -0.021 4.616 4.640 -0.005 0.000 0.232 509 D C 1.493 177.799 176.300 0.011 0.000 1.157 509 D CA 0.904 54.890 54.000 -0.025 0.000 0.871 509 D CB 0.863 41.679 40.800 0.027 0.000 1.200 509 D HN 0.359 nan 8.370 nan 0.000 0.466 510 S N 2.545 118.254 115.700 0.014 0.000 2.423 510 S HA -0.119 4.347 4.470 -0.005 0.000 0.231 510 S C 1.896 176.524 174.600 0.047 0.000 1.014 510 S CA 0.780 58.992 58.200 0.020 0.000 0.965 510 S CB -0.061 63.143 63.200 0.006 0.000 0.785 510 S HN 0.541 nan 8.310 nan 0.000 0.495 511 A N 1.568 124.434 122.820 0.076 0.000 1.930 511 A HA 0.126 4.443 4.320 -0.005 0.000 0.217 511 A C 2.354 180.040 177.584 0.170 0.000 1.175 511 A CA 1.420 53.540 52.037 0.138 0.000 0.627 511 A CB -0.909 18.197 19.000 0.177 0.000 0.815 511 A HN 0.425 nan 8.150 nan 0.000 0.443 512 V N 0.512 120.505 119.914 0.131 0.000 2.379 512 V HA -0.200 3.917 4.120 -0.005 0.000 0.245 512 V C 2.376 178.501 176.094 0.051 0.000 1.044 512 V CA 1.896 64.244 62.300 0.080 0.000 1.036 512 V CB -0.831 31.024 31.823 0.055 0.000 0.664 512 V HN 0.558 nan 8.190 nan 0.000 0.453 513 E N 0.828 121.054 120.200 0.042 0.000 2.160 513 E HA -0.237 4.110 4.350 -0.005 0.000 0.195 513 E C 2.308 178.931 176.600 0.040 0.000 0.991 513 E CA 1.574 57.992 56.400 0.031 0.000 0.810 513 E CB -0.334 29.379 29.700 0.022 0.000 0.742 513 E HN 0.611 nan 8.360 nan 0.000 0.466 514 A N 1.130 123.982 122.820 0.054 0.000 1.929 514 A HA -0.067 4.250 4.320 -0.005 0.000 0.216 514 A C 2.556 180.180 177.584 0.067 0.000 1.176 514 A CA 0.819 52.893 52.037 0.063 0.000 0.628 514 A CB -0.412 18.632 19.000 0.074 0.000 0.816 514 A HN 0.111 nan 8.150 nan 0.000 0.444 515 V N 0.364 120.316 119.914 0.063 0.000 2.515 515 V HA -0.237 3.880 4.120 -0.005 0.000 0.250 515 V C 2.554 178.667 176.094 0.033 0.000 1.058 515 V CA 1.966 64.291 62.300 0.041 0.000 1.064 515 V CB -0.848 30.973 31.823 -0.002 0.000 0.675 515 V HN 0.514 nan 8.190 nan 0.000 0.461 516 R N 0.424 120.942 120.500 0.030 0.000 2.115 516 R HA -0.059 4.277 4.340 -0.005 0.000 0.230 516 R C 2.385 178.704 176.300 0.032 0.000 1.111 516 R CA 1.378 57.490 56.100 0.021 0.000 0.976 516 R CB -0.523 29.786 30.300 0.014 0.000 0.870 516 R HN 0.527 nan 8.270 nan 0.000 0.445 517 A N 1.286 124.134 122.820 0.047 0.000 2.015 517 A HA -0.067 4.250 4.320 -0.005 0.000 0.219 517 A C 2.091 179.727 177.584 0.086 0.000 1.163 517 A CA 0.686 52.761 52.037 0.063 0.000 0.646 517 A CB -0.335 18.703 19.000 0.063 0.000 0.806 517 A HN 0.234 nan 8.150 nan 0.000 0.448 518 L N -0.855 120.419 121.223 0.086 0.000 2.156 518 L HA -0.116 4.221 4.340 -0.005 0.000 0.208 518 L C 2.713 179.648 176.870 0.107 0.000 1.095 518 L CA 1.530 56.438 54.840 0.113 0.000 0.770 518 L CB -0.337 41.778 42.059 0.092 0.000 0.914 518 L HN 0.549 nan 8.230 nan 0.000 0.439 519 R N -0.693 119.846 120.500 0.066 0.000 2.062 519 R HA -0.165 4.172 4.340 -0.005 0.000 0.231 519 R C 2.025 178.355 176.300 0.051 0.000 1.136 519 R CA 2.109 58.237 56.100 0.047 0.000 0.948 519 R CB -0.430 29.878 30.300 0.013 0.000 0.845 519 R HN 0.202 nan 8.270 nan 0.000 0.430 520 T N 0.532 115.103 114.554 0.029 0.000 2.778 520 T HA -0.122 4.225 4.350 -0.005 0.000 0.269 520 T C 1.882 176.643 174.700 0.101 0.000 1.050 520 T CA 1.761 63.859 62.100 -0.005 0.000 1.137 520 T CB -0.151 68.740 68.868 0.038 0.000 0.860 520 T HN 0.302 nan 8.240 nan 0.000 0.468 521 S N 0.808 116.618 115.700 0.184 0.000 2.357 521 S HA 0.071 4.538 4.470 -0.005 0.000 0.221 521 S C 1.951 176.720 174.600 0.282 0.000 1.031 521 S CA 0.516 58.872 58.200 0.260 0.000 0.982 521 S CB -0.256 63.066 63.200 0.204 0.000 0.853 521 S HN 0.230 nan 8.310 nan 0.000 0.458 522 L N 1.200 122.567 121.223 0.239 0.000 2.093 522 L HA -0.085 4.252 4.340 -0.005 0.000 0.208 522 L C 2.245 179.182 176.870 0.112 0.000 1.085 522 L CA 1.798 56.758 54.840 0.199 0.000 0.755 522 L CB -1.630 40.503 42.059 0.124 0.000 0.904 522 L HN 0.423 nan 8.230 nan 0.000 0.435 523 H N -0.302 118.739 119.070 -0.049 0.000 2.321 523 H HA -0.241 4.312 4.556 -0.005 0.000 0.295 523 H C 2.005 177.239 175.328 -0.157 0.000 1.102 523 H CA 2.316 58.255 56.048 -0.182 0.000 1.266 523 H CB -0.100 29.427 29.762 -0.392 0.000 1.363 523 H HN 0.151 nan 8.280 nan 0.000 0.492 524 F N 0.167 120.139 119.950 0.037 0.000 2.037 524 F HA 0.029 4.552 4.527 -0.006 0.000 0.291 524 F C 2.906 178.696 175.800 -0.017 0.000 1.137 524 F CA 1.081 59.071 58.000 -0.017 0.000 1.178 524 F CB -1.418 37.603 39.000 0.034 0.000 0.995 524 F HN 0.326 nan 8.300 nan 0.000 0.472 525 A N 0.350 123.332 122.820 0.270 0.000 1.894 525 A HA -0.292 4.025 4.320 -0.005 0.000 0.220 525 A C 1.836 179.498 177.584 0.129 0.000 1.237 525 A CA 2.129 54.299 52.037 0.222 0.000 0.660 525 A CB -1.234 18.009 19.000 0.405 0.000 0.835 525 A HN 0.404 nan 8.150 nan 0.000 0.461 526 M N -0.734 118.915 119.600 0.082 0.000 3.700 526 M HA 0.237 4.713 4.480 -0.005 0.000 0.190 526 M C -0.195 176.078 176.300 -0.044 0.000 1.422 526 M CA 0.122 55.432 55.300 0.016 0.000 1.646 526 M CB -0.543 32.059 32.600 0.003 0.000 1.154 526 M HN 0.411 nan 8.290 nan 0.000 0.506 527 M N 1.102 120.688 119.600 -0.023 0.000 2.205 527 M HA 0.218 4.695 4.480 -0.005 0.000 0.344 527 M C -0.138 176.151 176.300 -0.020 0.000 1.085 527 M CA 0.259 55.528 55.300 -0.051 0.000 1.001 527 M CB 0.680 33.270 32.600 -0.017 0.000 1.626 527 M HN 0.294 nan 8.290 nan 0.000 0.442 528 E N 1.903 122.085 120.200 -0.029 0.000 2.359 528 E HA -0.231 4.116 4.350 -0.005 0.000 0.157 528 E C -0.139 176.457 176.600 -0.007 0.000 1.718 528 E CA 0.870 57.261 56.400 -0.015 0.000 0.620 528 E CB -1.310 28.385 29.700 -0.008 0.000 1.057 528 E HN 0.883 nan 8.360 nan 0.000 0.322 529 T N -2.458 112.091 114.554 -0.009 0.000 3.041 529 T HA 0.198 4.545 4.350 -0.005 0.000 0.276 529 T C 0.857 175.552 174.700 -0.007 0.000 0.948 529 T CA 0.256 62.354 62.100 -0.003 0.000 0.885 529 T CB 0.360 69.229 68.868 0.001 0.000 1.175 529 T HN 0.408 nan 8.240 nan 0.000 0.529 530 E N 0.492 120.684 120.200 -0.013 0.000 5.150 530 E HA -0.235 4.112 4.350 -0.005 0.000 0.167 530 E C 0.183 176.772 176.600 -0.018 0.000 1.196 530 E CA 1.549 57.939 56.400 -0.017 0.000 2.189 530 E CB -1.364 28.327 29.700 -0.014 0.000 1.820 530 E HN 0.588 nan 8.360 nan 0.000 0.420 531 N N 0.867 119.559 118.700 -0.012 0.000 2.514 531 N HA 0.109 4.845 4.740 -0.005 0.000 0.277 531 N C -0.515 174.988 175.510 -0.010 0.000 1.126 531 N CA 0.485 53.529 53.050 -0.010 0.000 0.978 531 N CB 0.507 38.991 38.487 -0.005 0.000 1.106 531 N HN 0.232 nan 8.380 nan 0.000 0.461 532 N N 2.627 121.323 118.700 -0.008 0.000 2.401 532 N HA 0.266 5.003 4.740 -0.005 0.000 0.264 532 N C -0.764 174.746 175.510 -0.001 0.000 1.238 532 N CA -0.144 52.903 53.050 -0.005 0.000 0.889 532 N CB 0.629 39.115 38.487 -0.001 0.000 1.196 532 N HN 0.436 nan 8.380 nan 0.000 0.511 533 I N 1.713 122.280 120.570 -0.006 0.000 2.336 533 I HA 0.266 4.432 4.170 -0.005 0.000 0.292 533 I C -0.832 175.268 176.117 -0.029 0.000 0.991 533 I CA -0.836 60.455 61.300 -0.015 0.000 1.227 533 I CB 1.348 39.344 38.000 -0.008 0.000 1.366 533 I HN -0.061 nan 8.210 nan 0.000 0.466 534 L N 8.128 129.324 121.223 -0.045 0.000 2.319 534 L HA 0.524 4.861 4.340 -0.005 0.000 0.281 534 L C -0.569 176.257 176.870 -0.074 0.000 1.005 534 L CA -0.357 54.450 54.840 -0.055 0.000 0.828 534 L CB 1.401 43.430 42.059 -0.050 0.000 1.227 534 L HN 0.651 nan 8.230 nan 0.000 0.415 535 M N 5.588 125.145 119.600 -0.072 0.000 2.144 535 M HA 0.474 4.951 4.480 -0.005 0.000 0.356 535 M C -1.351 174.903 176.300 -0.077 0.000 1.217 535 M CA -0.315 54.937 55.300 -0.079 0.000 1.087 535 M CB 0.658 33.222 32.600 -0.061 0.000 1.609 535 M HN 0.478 nan 8.290 nan 0.000 0.467 536 I N 3.996 124.518 120.570 -0.080 0.000 2.404 536 I HA 0.532 4.699 4.170 -0.005 0.000 0.293 536 I C 0.071 176.164 176.117 -0.039 0.000 0.992 536 I CA -0.145 61.123 61.300 -0.054 0.000 1.149 536 I CB 1.494 39.473 38.000 -0.035 0.000 1.315 536 I HN 0.765 nan 8.210 nan 0.000 0.446 537 T N 3.458 117.999 114.554 -0.022 0.000 2.792 537 T HA 0.802 5.149 4.350 -0.005 0.000 0.303 537 T C -0.641 174.064 174.700 0.008 0.000 1.310 537 T CA -0.428 61.667 62.100 -0.008 0.000 1.007 537 T CB 1.985 70.843 68.868 -0.015 0.000 1.335 537 T HN 0.823 nan 8.240 nan 0.000 0.504 538 G N -0.182 108.630 108.800 0.019 0.000 2.714 538 G HA2 0.672 4.628 3.960 -0.005 0.000 0.292 538 G HA3 0.672 4.628 3.960 -0.005 0.000 0.292 538 G C 0.868 175.781 174.900 0.021 0.000 1.308 538 G CA -0.014 45.103 45.100 0.028 0.000 0.964 538 G HN 1.003 nan 8.290 nan 0.000 0.484 539 A N -0.566 122.268 122.820 0.022 0.000 1.841 539 A HA 0.354 4.671 4.320 -0.005 0.000 0.214 539 A C 1.678 179.274 177.584 0.020 0.000 1.195 539 A CA 2.433 54.480 52.037 0.016 0.000 0.611 539 A CB -0.809 18.199 19.000 0.013 0.000 0.835 539 A HN 1.557 nan 8.150 nan 0.000 0.443 540 T N -5.179 109.392 114.554 0.030 0.000 2.742 540 T HA 0.630 4.977 4.350 -0.005 0.000 0.282 540 T C -3.265 171.462 174.700 0.046 0.000 1.025 540 T CA -2.082 60.038 62.100 0.033 0.000 1.020 540 T CB 1.236 70.126 68.868 0.036 0.000 1.317 540 T HN -0.046 nan 8.240 nan 0.000 0.538 541 P HA 0.282 nan 4.420 nan 0.000 0.272 541 P C -0.186 177.154 177.300 0.067 0.000 1.223 541 P CA 0.543 63.679 63.100 0.059 0.000 0.784 541 P CB 0.054 31.784 31.700 0.050 0.000 0.923 542 D N 0.618 121.066 120.400 0.080 0.000 2.716 542 D HA -0.124 4.513 4.640 -0.005 0.000 0.239 542 D C 0.347 176.698 176.300 0.086 0.000 1.125 542 D CA 1.121 55.168 54.000 0.079 0.000 0.681 542 D CB -1.055 39.782 40.800 0.061 0.000 1.070 542 D HN 0.432 nan 8.370 nan 0.000 0.432 543 S N -1.134 114.624 115.700 0.096 0.000 2.517 543 S HA 0.375 4.842 4.470 -0.005 0.000 0.214 543 S C 1.716 176.389 174.600 0.121 0.000 0.991 543 S CA 0.892 59.150 58.200 0.097 0.000 0.906 543 S CB 1.041 64.292 63.200 0.085 0.000 0.789 543 S HN 1.051 nan 8.310 nan 0.000 0.513 544 G N 2.836 111.722 108.800 0.143 0.000 2.147 544 G HA2 -0.358 3.599 3.960 -0.005 0.000 0.244 544 G HA3 -0.358 3.599 3.960 -0.005 0.000 0.244 544 G C 0.663 175.706 174.900 0.239 0.000 1.005 544 G CA 0.534 45.750 45.100 0.193 0.000 0.713 544 G HN 0.758 nan 8.290 nan 0.000 0.515 545 K N -1.195 119.311 120.400 0.177 0.000 2.148 545 K HA -0.005 4.311 4.320 -0.005 0.000 0.204 545 K C 2.075 178.762 176.600 0.146 0.000 1.050 545 K CA 1.847 58.220 56.287 0.143 0.000 0.942 545 K CB -0.439 32.118 32.500 0.096 0.000 0.724 545 K HN 0.202 nan 8.250 nan 0.000 0.446 546 T N 0.776 115.425 114.554 0.158 0.000 2.867 546 T HA -0.090 4.257 4.350 -0.005 0.000 0.268 546 T C 1.236 176.013 174.700 0.127 0.000 1.057 546 T CA 1.095 63.268 62.100 0.122 0.000 1.136 546 T CB -0.315 68.541 68.868 -0.021 0.000 0.874 546 T HN 0.366 nan 8.240 nan 0.000 0.466 547 F N 1.954 121.955 119.950 0.085 0.000 2.113 547 F HA -0.088 4.436 4.527 -0.004 0.000 0.297 547 F C 2.145 177.979 175.800 0.056 0.000 1.103 547 F CA 0.843 58.877 58.000 0.056 0.000 1.248 547 F CB -0.544 38.484 39.000 0.045 0.000 0.999 547 F HN -0.107 nan 8.300 nan 0.000 0.475 548 V N 0.900 120.758 119.914 -0.094 0.000 2.287 548 V HA -0.329 3.788 4.120 -0.005 0.000 0.248 548 V C 2.702 178.720 176.094 -0.128 0.000 1.053 548 V CA 2.197 64.416 62.300 -0.136 0.000 1.027 548 V CB -1.326 30.549 31.823 0.087 0.000 0.646 548 V HN 0.607 nan 8.190 nan 0.000 0.447 549 S N 1.332 117.039 115.700 0.012 0.000 2.355 549 S HA -0.214 4.252 4.470 -0.005 0.000 0.222 549 S C 2.176 176.858 174.600 0.137 0.000 1.031 549 S CA 1.663 59.934 58.200 0.118 0.000 0.993 549 S CB -0.919 62.427 63.200 0.245 0.000 0.859 549 S HN 0.731 nan 8.310 nan 0.000 0.453 550 S N 1.562 117.329 115.700 0.112 0.000 2.382 550 S HA -0.127 4.340 4.470 -0.005 0.000 0.228 550 S C 1.900 176.543 174.600 0.072 0.000 1.027 550 S CA 1.600 59.858 58.200 0.098 0.000 0.991 550 S CB -1.579 61.753 63.200 0.221 0.000 0.823 550 S HN 0.574 nan 8.310 nan 0.000 0.469 551 T N 2.379 116.796 114.554 -0.227 0.000 2.857 551 T HA 0.122 4.469 4.350 -0.005 0.000 0.266 551 T C 1.628 176.246 174.700 -0.136 0.000 1.048 551 T CA 1.093 63.011 62.100 -0.303 0.000 1.139 551 T CB -0.474 68.008 68.868 -0.644 0.000 0.874 551 T HN 0.276 nan 8.240 nan 0.000 0.455 552 L N 1.623 122.769 121.223 -0.128 0.000 2.056 552 L HA 0.123 4.460 4.340 -0.005 0.000 0.207 552 L C 2.606 179.417 176.870 -0.099 0.000 1.078 552 L CA 1.778 56.572 54.840 -0.076 0.000 0.749 552 L CB -1.142 40.889 42.059 -0.048 0.000 0.901 552 L HN 0.210 nan 8.230 nan 0.000 0.433 553 A N -0.418 122.288 122.820 -0.189 0.000 1.883 553 A HA -0.179 4.138 4.320 -0.005 0.000 0.217 553 A C 2.463 179.822 177.584 -0.375 0.000 1.186 553 A CA 2.167 53.926 52.037 -0.463 0.000 0.624 553 A CB -1.272 17.090 19.000 -1.063 0.000 0.822 553 A HN 0.573 nan 8.150 nan 0.000 0.444 554 A N -0.796 121.968 122.820 -0.093 0.000 1.877 554 A HA -0.010 4.306 4.320 -0.005 0.000 0.216 554 A C 2.270 179.938 177.584 0.141 0.000 1.186 554 A CA 1.839 54.043 52.037 0.278 0.000 0.620 554 A CB -1.008 18.360 19.000 0.612 0.000 0.822 554 A HN 0.405 nan 8.150 nan 0.000 0.443 555 V N 0.176 120.127 119.914 0.061 0.000 2.295 555 V HA -0.267 3.849 4.120 -0.005 0.000 0.246 555 V C 2.443 178.552 176.094 0.025 0.000 1.049 555 V CA 2.090 64.412 62.300 0.037 0.000 1.024 555 V CB -0.570 31.258 31.823 0.008 0.000 0.648 555 V HN 0.572 nan 8.190 nan 0.000 0.447 556 I N 0.075 120.646 120.570 0.002 0.000 2.202 556 I HA -0.223 3.944 4.170 -0.005 0.000 0.242 556 I C 2.682 178.818 176.117 0.031 0.000 1.091 556 I CA 1.430 62.734 61.300 0.006 0.000 1.368 556 I CB -0.626 37.368 38.000 -0.009 0.000 1.058 556 I HN 0.301 nan 8.210 nan 0.000 0.410 557 A N 0.263 123.111 122.820 0.046 0.000 1.908 557 A HA -0.326 3.991 4.320 -0.005 0.000 0.218 557 A C 2.213 179.851 177.584 0.091 0.000 1.181 557 A CA 2.116 54.213 52.037 0.101 0.000 0.627 557 A CB -0.749 18.365 19.000 0.190 0.000 0.818 557 A HN 0.440 nan 8.150 nan 0.000 0.445 558 Q N 0.569 120.421 119.800 0.086 0.000 2.248 558 Q HA -0.103 4.234 4.340 -0.005 0.000 0.208 558 Q C 1.604 177.629 176.000 0.041 0.000 0.984 558 Q CA 1.851 57.695 55.803 0.067 0.000 0.875 558 Q CB -0.546 28.233 28.738 0.068 0.000 0.910 558 Q HN 0.553 nan 8.270 nan 0.000 0.433 559 S N 0.667 116.387 115.700 0.033 0.000 2.701 559 S HA 0.025 4.492 4.470 -0.005 0.000 0.220 559 S C -0.527 174.084 174.600 0.018 0.000 0.954 559 S CA 0.504 58.713 58.200 0.014 0.000 0.936 559 S CB -0.017 63.184 63.200 0.000 0.000 0.777 559 S HN 0.423 nan 8.310 nan 0.000 0.518 560 D N 1.115 121.535 120.400 0.033 0.000 2.767 560 D HA -0.103 4.534 4.640 -0.005 0.000 0.239 560 D C -0.308 176.015 176.300 0.038 0.000 1.103 560 D CA 0.774 54.794 54.000 0.033 0.000 0.710 560 D CB -1.036 39.775 40.800 0.018 0.000 1.084 560 D HN 0.349 nan 8.370 nan 0.000 0.435 561 Q N -0.048 119.785 119.800 0.055 0.000 2.365 561 Q HA 0.460 4.797 4.340 -0.005 0.000 0.269 561 Q C -0.467 175.596 176.000 0.105 0.000 1.061 561 Q CA -0.494 55.347 55.803 0.064 0.000 0.816 561 Q CB 1.438 30.208 28.738 0.053 0.000 1.325 561 Q HN -0.028 nan 8.270 nan 0.000 0.446 562 K N 1.439 121.912 120.400 0.122 0.000 2.284 562 K HA 0.404 4.720 4.320 -0.005 0.000 0.287 562 K C -0.642 176.147 176.600 0.316 0.000 1.081 562 K CA -0.428 55.990 56.287 0.218 0.000 0.910 562 K CB 0.603 33.191 32.500 0.146 0.000 1.088 562 K HN 0.468 nan 8.250 nan 0.000 0.478 563 V N 2.627 122.720 119.914 0.298 0.000 2.769 563 V HA 0.573 4.689 4.120 -0.005 0.000 0.312 563 V C -1.111 174.975 176.094 -0.013 0.000 1.061 563 V CA -1.028 61.358 62.300 0.142 0.000 0.931 563 V CB 1.838 33.665 31.823 0.008 0.000 1.010 563 V HN 0.652 nan 8.190 nan 0.000 0.433 564 L N 5.739 126.775 121.223 -0.313 0.000 2.356 564 L HA 0.630 4.967 4.340 -0.005 0.000 0.277 564 L C -1.732 175.065 176.870 -0.122 0.000 0.996 564 L CA -0.493 54.048 54.840 -0.498 0.000 0.822 564 L CB 1.690 43.050 42.059 -1.165 0.000 1.256 564 L HN 0.941 nan 8.230 nan 0.000 0.413 565 F N 7.187 127.075 119.950 -0.103 0.000 2.426 565 F HA 0.547 5.071 4.527 -0.005 0.000 0.348 565 F C -0.505 175.298 175.800 0.005 0.000 1.124 565 F CA -0.805 57.172 58.000 -0.038 0.000 1.008 565 F CB 1.231 40.257 39.000 0.043 0.000 1.139 565 F HN 0.404 nan 8.300 nan 0.000 0.452 566 I N 5.281 125.573 120.570 -0.463 0.000 2.436 566 I HA 0.415 4.582 4.170 -0.005 0.000 0.289 566 I C -1.326 174.549 176.117 -0.403 0.000 1.010 566 I CA -0.576 60.570 61.300 -0.256 0.000 1.098 566 I CB 1.489 39.414 38.000 -0.125 0.000 1.266 566 I HN 0.474 nan 8.210 nan 0.000 0.434 567 D N 6.041 126.375 120.400 -0.109 0.000 2.422 567 D HA 0.380 5.017 4.640 -0.005 0.000 0.227 567 D C 0.727 177.003 176.300 -0.038 0.000 1.190 567 D CA -0.051 53.922 54.000 -0.044 0.000 0.905 567 D CB 1.605 42.498 40.800 0.155 0.000 1.034 567 D HN 0.698 nan 8.370 nan 0.000 0.507 568 A N 3.563 126.337 122.820 -0.077 0.000 2.278 568 A HA 0.004 4.321 4.320 -0.005 0.000 0.212 568 A C 0.969 178.544 177.584 -0.015 0.000 1.213 568 A CA -0.208 51.805 52.037 -0.039 0.000 0.840 568 A CB 0.031 19.000 19.000 -0.052 0.000 0.866 568 A HN 0.397 nan 8.150 nan 0.000 0.489 569 D N 0.989 121.385 120.400 -0.007 0.000 2.508 569 D HA 0.168 4.805 4.640 -0.005 0.000 0.224 569 D C 0.918 177.233 176.300 0.024 0.000 1.171 569 D CA -0.131 53.877 54.000 0.013 0.000 1.006 569 D CB -0.061 40.753 40.800 0.024 0.000 1.073 569 D HN 0.345 nan 8.370 nan 0.000 0.513 570 L N 2.060 123.295 121.223 0.019 0.000 2.450 570 L HA -0.076 4.261 4.340 -0.005 0.000 0.224 570 L C 2.141 179.025 176.870 0.024 0.000 1.149 570 L CA 0.701 55.552 54.840 0.020 0.000 0.816 570 L CB 0.020 42.089 42.059 0.016 0.000 0.932 570 L HN 0.225 nan 8.230 nan 0.000 0.449 571 R N -0.379 120.140 120.500 0.031 0.000 2.142 571 R HA 0.128 4.465 4.340 -0.005 0.000 0.204 571 R C 1.165 177.499 176.300 0.057 0.000 1.059 571 R CA 0.323 56.445 56.100 0.036 0.000 1.055 571 R CB 0.316 30.634 30.300 0.031 0.000 0.976 571 R HN 0.210 nan 8.270 nan 0.000 0.483 572 R N 0.586 121.131 120.500 0.075 0.000 2.629 572 R HA 0.215 4.552 4.340 -0.005 0.000 0.408 572 R C -0.046 176.356 176.300 0.171 0.000 1.057 572 R CA -0.214 55.957 56.100 0.119 0.000 1.119 572 R CB 1.729 32.096 30.300 0.113 0.000 1.403 572 R HN 0.041 nan 8.270 nan 0.000 0.576 573 G N 0.760 109.633 108.800 0.121 0.000 2.398 573 G HA2 0.077 4.033 3.960 -0.005 0.000 0.246 573 G HA3 0.077 4.033 3.960 -0.005 0.000 0.246 573 G C 0.103 175.118 174.900 0.192 0.000 1.289 573 G CA -0.098 45.051 45.100 0.081 0.000 0.869 573 G HN 0.472 nan 8.290 nan 0.000 0.543 574 Y N -0.588 119.780 120.300 0.114 0.000 2.738 574 Y HA 0.273 4.821 4.550 -0.004 0.000 0.249 574 Y C 1.790 177.604 175.900 -0.143 0.000 1.157 574 Y CA -0.016 58.094 58.100 0.017 0.000 1.189 574 Y CB -0.272 38.142 38.460 -0.077 0.000 1.262 574 Y HN 0.472 nan 8.280 nan 0.000 0.554 575 S N -0.188 115.299 115.700 -0.355 0.000 2.469 575 S HA -0.270 4.197 4.470 -0.005 0.000 0.238 575 S C 1.646 176.027 174.600 -0.364 0.000 0.998 575 S CA 1.380 59.259 58.200 -0.534 0.000 0.957 575 S CB -1.043 61.975 63.200 -0.302 0.000 0.764 575 S HN 0.801 nan 8.310 nan 0.000 0.514 576 H N 1.562 120.559 119.070 -0.121 0.000 2.423 576 H HA 0.115 4.669 4.556 -0.004 0.000 0.297 576 H C 1.444 176.735 175.328 -0.062 0.000 1.075 576 H CA 1.418 57.448 56.048 -0.031 0.000 1.342 576 H CB -1.057 28.716 29.762 0.019 0.000 1.395 576 H HN 0.535 nan 8.280 nan 0.000 0.530 577 N N 0.764 119.128 118.700 -0.559 0.000 2.171 577 N HA -0.024 4.713 4.740 -0.005 0.000 0.184 577 N C 2.264 177.642 175.510 -0.220 0.000 1.021 577 N CA 0.846 53.682 53.050 -0.357 0.000 0.854 577 N CB 0.184 38.462 38.487 -0.348 0.000 0.994 577 N HN 0.166 nan 8.380 nan 0.000 0.426 578 L N -0.030 121.013 121.223 -0.300 0.000 2.093 578 L HA -0.060 4.277 4.340 -0.005 0.000 0.208 578 L C 0.989 177.610 176.870 -0.416 0.000 1.085 578 L CA 1.409 56.045 54.840 -0.340 0.000 0.755 578 L CB -0.085 41.669 42.059 -0.508 0.000 0.904 578 L HN 0.196 nan 8.230 nan 0.000 0.435 579 F N -0.614 119.063 119.950 -0.454 0.000 2.797 579 F HA 0.065 4.589 4.527 -0.005 0.000 0.302 579 F C 0.926 176.529 175.800 -0.328 0.000 1.130 579 F CA -0.107 57.351 58.000 -0.904 0.000 1.387 579 F CB -0.110 38.201 39.000 -1.147 0.000 1.107 579 F HN -0.065 nan 8.300 nan 0.000 0.577 580 T N 1.186 115.722 114.554 -0.030 0.000 3.433 580 T HA -0.182 4.165 4.350 -0.005 0.000 0.412 580 T C -0.296 174.450 174.700 0.077 0.000 0.768 580 T CA 0.212 62.332 62.100 0.033 0.000 2.077 580 T CB -1.458 67.450 68.868 0.068 0.000 1.700 580 T HN 0.179 nan 8.240 nan 0.000 0.666 581 V N 0.374 120.341 119.914 0.088 0.000 3.074 581 V HA 0.816 4.933 4.120 -0.005 0.000 0.314 581 V C 0.414 176.577 176.094 0.115 0.000 1.117 581 V CA -0.316 62.045 62.300 0.102 0.000 1.014 581 V CB 2.350 34.235 31.823 0.104 0.000 1.057 581 V HN 0.614 nan 8.190 nan 0.000 0.438 582 S N 2.596 118.346 115.700 0.084 0.000 2.572 582 S HA 0.156 4.622 4.470 -0.005 0.000 0.279 582 S C 0.529 175.151 174.600 0.037 0.000 1.341 582 S CA 0.417 58.651 58.200 0.056 0.000 1.043 582 S CB 0.291 63.506 63.200 0.025 0.000 0.887 582 S HN 0.861 nan 8.310 nan 0.000 0.516 583 N N 1.636 120.321 118.700 -0.025 0.000 2.200 583 N HA 0.153 4.890 4.740 -0.005 0.000 0.224 583 N C 1.167 176.588 175.510 -0.148 0.000 1.179 583 N CA -0.078 52.889 53.050 -0.138 0.000 0.877 583 N CB 0.164 38.429 38.487 -0.369 0.000 1.072 583 N HN 0.774 nan 8.380 nan 0.000 0.519 584 E N -0.452 119.644 120.200 -0.174 0.000 2.051 584 E HA -0.133 4.214 4.350 -0.005 0.000 0.192 584 E C -0.337 176.029 176.600 -0.389 0.000 0.991 584 E CA 1.026 57.228 56.400 -0.330 0.000 0.799 584 E CB 0.091 29.496 29.700 -0.492 0.000 0.748 584 E HN 0.421 nan 8.360 nan 0.000 0.449 585 H N -0.997 118.069 119.070 -0.007 0.000 2.708 585 H HA 0.474 5.027 4.556 -0.005 0.000 0.320 585 H C 0.055 175.383 175.328 -0.001 0.000 0.991 585 H CA -0.019 56.029 56.048 0.000 0.000 1.243 585 H CB 1.321 31.085 29.762 0.005 0.000 1.446 585 H HN 0.213 nan 8.280 nan 0.000 0.502 586 G N 1.054 109.917 108.800 0.106 0.000 3.058 586 G HA2 0.229 4.186 3.960 -0.005 0.000 0.282 586 G HA3 0.229 4.186 3.960 -0.005 0.000 0.282 586 G C 0.438 175.384 174.900 0.076 0.000 1.248 586 G CA -0.634 44.504 45.100 0.063 0.000 0.822 586 G HN 0.421 nan 8.290 nan 0.000 0.579 587 L N 1.160 122.419 121.223 0.060 0.000 2.043 587 L HA -0.097 4.240 4.340 -0.005 0.000 0.212 587 L C 3.075 180.016 176.870 0.118 0.000 1.075 587 L CA 3.258 58.151 54.840 0.088 0.000 0.752 587 L CB -0.839 41.254 42.059 0.056 0.000 0.891 587 L HN 0.624 nan 8.230 nan 0.000 0.432 588 S N -1.579 114.164 115.700 0.071 0.000 2.383 588 S HA -0.187 4.280 4.470 -0.005 0.000 0.227 588 S C 1.824 176.461 174.600 0.062 0.000 1.026 588 S CA 1.089 59.322 58.200 0.055 0.000 0.981 588 S CB -0.549 62.668 63.200 0.027 0.000 0.818 588 S HN 0.504 nan 8.310 nan 0.000 0.472 589 E N 0.564 120.815 120.200 0.085 0.000 2.077 589 E HA -0.048 4.299 4.350 -0.005 0.000 0.193 589 E C 1.740 178.398 176.600 0.097 0.000 0.989 589 E CA 1.339 57.794 56.400 0.092 0.000 0.800 589 E CB -0.558 29.226 29.700 0.141 0.000 0.746 589 E HN 0.774 nan 8.360 nan 0.000 0.452 590 Y N 0.930 121.227 120.300 -0.005 0.000 2.109 590 Y HA -0.154 4.392 4.550 -0.005 0.000 0.285 590 Y C 1.784 177.671 175.900 -0.023 0.000 1.131 590 Y CA 1.559 59.643 58.100 -0.026 0.000 1.121 590 Y CB -0.418 38.021 38.460 -0.034 0.000 0.987 590 Y HN -0.043 nan 8.280 nan 0.000 0.495 591 L N 0.189 121.367 121.223 -0.075 0.000 2.129 591 L HA -0.241 4.096 4.340 -0.005 0.000 0.212 591 L C 2.609 179.382 176.870 -0.162 0.000 1.087 591 L CA 1.240 55.973 54.840 -0.178 0.000 0.757 591 L CB -1.011 41.043 42.059 -0.009 0.000 0.896 591 L HN 0.391 nan 8.230 nan 0.000 0.434 592 A N -0.545 122.220 122.820 -0.091 0.000 2.167 592 A HA 0.224 4.541 4.320 -0.005 0.000 0.214 592 A C 1.919 179.447 177.584 -0.094 0.000 1.151 592 A CA 0.972 52.968 52.037 -0.069 0.000 0.735 592 A CB -0.385 18.599 19.000 -0.027 0.000 0.802 592 A HN 0.554 nan 8.150 nan 0.000 0.467 593 G N -0.973 107.739 108.800 -0.147 0.000 2.175 593 G HA2 -0.264 3.693 3.960 -0.005 0.000 0.244 593 G HA3 -0.264 3.693 3.960 -0.005 0.000 0.244 593 G C 1.018 175.872 174.900 -0.077 0.000 0.982 593 G CA 0.697 45.712 45.100 -0.142 0.000 0.641 593 G HN 0.364 nan 8.290 nan 0.000 0.527 594 K N 0.608 120.984 120.400 -0.040 0.000 2.062 594 K HA 0.106 4.423 4.320 -0.005 0.000 0.205 594 K C 0.555 177.148 176.600 -0.011 0.000 1.051 594 K CA 0.911 57.191 56.287 -0.012 0.000 0.941 594 K CB -0.004 32.507 32.500 0.018 0.000 0.719 594 K HN 0.500 nan 8.250 nan 0.000 0.440 595 D N 1.575 121.983 120.400 0.014 0.000 2.256 595 D HA 0.136 4.773 4.640 -0.005 0.000 0.246 595 D C -0.082 176.265 176.300 0.079 0.000 1.042 595 D CA -0.333 53.667 54.000 0.000 0.000 0.841 595 D CB 1.790 42.578 40.800 -0.021 0.000 1.223 595 D HN -0.087 nan 8.370 nan 0.000 0.470 596 E N 1.231 121.438 120.200 0.012 0.000 2.408 596 E HA -0.019 4.327 4.350 -0.005 0.000 0.259 596 E C 1.075 177.679 176.600 0.007 0.000 1.110 596 E CA -0.421 56.000 56.400 0.035 0.000 0.929 596 E CB 1.274 30.949 29.700 -0.042 0.000 0.971 596 E HN 0.284 nan 8.360 nan 0.000 0.438 597 L N 3.461 124.643 121.223 -0.069 0.000 1.990 597 L HA -0.285 4.052 4.340 -0.005 0.000 0.213 597 L C 1.674 178.336 176.870 -0.347 0.000 1.072 597 L CA 2.274 56.866 54.840 -0.413 0.000 0.755 597 L CB -0.943 40.725 42.059 -0.651 0.000 0.889 597 L HN 0.571 nan 8.230 nan 0.000 0.432 598 N N -0.877 117.650 118.700 -0.288 0.000 2.430 598 N HA -0.236 4.501 4.740 -0.005 0.000 0.186 598 N C 1.617 177.057 175.510 -0.116 0.000 1.032 598 N CA 1.271 54.205 53.050 -0.192 0.000 0.893 598 N CB -0.525 37.875 38.487 -0.145 0.000 0.957 598 N HN 0.283 nan 8.380 nan 0.000 0.442 599 K N 0.451 120.777 120.400 -0.123 0.000 2.365 599 K HA 0.113 4.430 4.320 -0.005 0.000 0.197 599 K C 1.312 177.872 176.600 -0.066 0.000 1.042 599 K CA 0.429 56.650 56.287 -0.110 0.000 0.987 599 K CB 0.107 32.501 32.500 -0.177 0.000 0.779 599 K HN 0.244 nan 8.250 nan 0.000 0.484 600 V N -1.794 118.077 119.914 -0.070 0.000 3.578 600 V HA 0.421 4.538 4.120 -0.005 0.000 0.290 600 V C 0.444 176.528 176.094 -0.017 0.000 1.376 600 V CA -0.323 61.967 62.300 -0.017 0.000 1.083 600 V CB -0.302 31.499 31.823 -0.038 0.000 0.911 600 V HN -0.046 nan 8.190 nan 0.000 0.433 601 I N 2.967 123.519 120.570 -0.030 0.000 2.321 601 I HA 0.479 4.646 4.170 -0.005 0.000 0.291 601 I C 0.055 176.209 176.117 0.061 0.000 0.998 601 I CA -0.205 61.108 61.300 0.022 0.000 1.227 601 I CB 1.336 39.363 38.000 0.046 0.000 1.368 601 I HN 0.440 nan 8.210 nan 0.000 0.466 602 Q N 5.113 124.960 119.800 0.079 0.000 2.572 602 Q HA 0.531 4.868 4.340 -0.005 0.000 0.284 602 Q C -0.898 175.173 176.000 0.119 0.000 1.091 602 Q CA -0.968 54.890 55.803 0.092 0.000 0.840 602 Q CB 2.294 31.078 28.738 0.076 0.000 1.433 602 Q HN 0.551 nan 8.270 nan 0.000 0.471 603 H N 0.219 119.283 119.070 -0.009 0.000 2.489 603 H HA 0.308 4.861 4.556 -0.005 0.000 0.343 603 H C -1.719 173.543 175.328 -0.109 0.000 1.086 603 H CA -0.736 55.276 56.048 -0.060 0.000 1.198 603 H CB 1.095 30.827 29.762 -0.050 0.000 1.490 603 H HN 0.702 nan 8.280 nan 0.000 0.504 604 F N 5.546 124.894 119.950 -1.002 0.000 2.377 604 F HA 0.229 4.752 4.527 -0.006 0.000 0.360 604 F C 1.143 176.293 175.800 -1.083 0.000 1.147 604 F CA -0.285 57.091 58.000 -1.040 0.000 1.170 604 F CB 0.307 38.353 39.000 -1.590 0.000 1.339 604 F HN 0.809 nan 8.300 nan 0.000 0.552 605 G N 4.945 113.295 108.800 -0.750 0.000 2.599 605 G HA2 -0.383 3.573 3.960 -0.005 0.000 0.219 605 G HA3 -0.383 3.573 3.960 -0.005 0.000 0.219 605 G C 1.576 176.003 174.900 -0.788 0.000 1.193 605 G CA 1.068 45.840 45.100 -0.546 0.000 0.778 605 G HN 0.654 nan 8.290 nan 0.000 0.589 606 K N 0.120 119.857 120.400 -1.105 0.000 2.103 606 K HA -0.051 4.266 4.320 -0.005 0.000 0.207 606 K C 2.579 178.572 176.600 -1.013 0.000 1.048 606 K CA 1.310 57.042 56.287 -0.926 0.000 0.930 606 K CB -0.414 31.645 32.500 -0.736 0.000 0.716 606 K HN 0.312 nan 8.250 nan 0.000 0.444 607 G N -0.976 106.728 108.800 -1.825 0.000 2.539 607 G HA2 0.055 4.012 3.960 -0.005 0.000 0.215 607 G HA3 0.055 4.012 3.960 -0.005 0.000 0.215 607 G C 0.805 175.460 174.900 -0.409 0.000 1.141 607 G CA 0.483 45.051 45.100 -0.888 0.000 0.806 607 G HN 0.466 nan 8.290 nan 0.000 0.533 608 G N -0.777 107.630 108.800 -0.655 0.000 2.149 608 G HA2 -0.101 3.856 3.960 -0.005 0.000 0.235 608 G HA3 -0.101 3.856 3.960 -0.005 0.000 0.235 608 G C 0.086 174.994 174.900 0.014 0.000 1.018 608 G CA 0.380 45.361 45.100 -0.199 0.000 0.728 608 G HN 1.292 nan 8.290 nan 0.000 0.508 609 F N -1.643 118.144 119.950 -0.271 0.000 2.626 609 F HA 0.784 5.308 4.527 -0.006 0.000 0.311 609 F C -0.565 175.158 175.800 -0.128 0.000 1.088 609 F CA -2.130 55.819 58.000 -0.084 0.000 0.949 609 F CB 0.904 39.873 39.000 -0.052 0.000 1.322 609 F HN -0.090 nan 8.300 nan 0.000 0.461 610 D N 1.789 122.354 120.400 0.275 0.000 2.302 610 D HA 0.492 5.128 4.640 -0.005 0.000 0.248 610 D C -0.328 176.062 176.300 0.149 0.000 1.094 610 D CA 0.012 54.120 54.000 0.179 0.000 0.897 610 D CB 1.940 42.902 40.800 0.270 0.000 1.200 610 D HN 0.715 nan 8.370 nan 0.000 0.429 611 V N -1.140 118.816 119.914 0.069 0.000 3.007 611 V HA 0.666 4.783 4.120 -0.005 0.000 0.311 611 V C -0.691 175.478 176.094 0.125 0.000 1.120 611 V CA -0.919 61.462 62.300 0.135 0.000 0.980 611 V CB 2.079 33.891 31.823 -0.019 0.000 1.033 611 V HN 0.410 nan 8.190 nan 0.000 0.429 612 I N 3.357 124.028 120.570 0.170 0.000 2.439 612 I HA 0.453 4.620 4.170 -0.005 0.000 0.283 612 I C 0.669 176.874 176.117 0.147 0.000 1.023 612 I CA -0.347 61.013 61.300 0.100 0.000 1.100 612 I CB 2.210 40.225 38.000 0.025 0.000 1.238 612 I HN 0.991 nan 8.210 nan 0.000 0.445 613 T N 1.914 116.546 114.554 0.130 0.000 2.754 613 T HA 0.222 4.569 4.350 -0.005 0.000 0.286 613 T C 1.304 176.039 174.700 0.058 0.000 0.997 613 T CA -0.493 61.682 62.100 0.125 0.000 0.982 613 T CB 0.782 69.696 68.868 0.078 0.000 1.027 613 T HN 0.742 nan 8.240 nan 0.000 0.529 614 R N 0.306 120.820 120.500 0.023 0.000 2.115 614 R HA 0.391 4.728 4.340 -0.005 0.000 0.226 614 R C 1.417 177.706 176.300 -0.020 0.000 1.100 614 R CA 0.343 56.445 56.100 0.004 0.000 0.980 614 R CB -1.225 29.078 30.300 0.004 0.000 0.875 614 R HN 1.121 nan 8.270 nan 0.000 0.445 615 G N 0.415 109.171 108.800 -0.074 0.000 2.660 615 G HA2 -0.221 3.736 3.960 -0.005 0.000 0.215 615 G HA3 -0.221 3.736 3.960 -0.005 0.000 0.215 615 G C -1.324 173.525 174.900 -0.085 0.000 1.345 615 G CA -0.551 44.511 45.100 -0.065 0.000 0.877 615 G HN 0.204 nan 8.290 nan 0.000 0.549 616 Q N -0.037 119.731 119.800 -0.054 0.000 2.293 616 Q HA 0.404 4.741 4.340 -0.005 0.000 0.263 616 Q C 0.895 176.883 176.000 -0.021 0.000 1.002 616 Q CA -0.336 55.441 55.803 -0.045 0.000 0.910 616 Q CB 1.133 29.851 28.738 -0.034 0.000 1.185 616 Q HN 0.841 nan 8.270 nan 0.000 0.401 617 V N 6.793 126.697 119.914 -0.016 0.000 2.621 617 V HA -0.066 4.051 4.120 -0.005 0.000 0.300 617 V C -1.434 174.661 176.094 0.001 0.000 1.031 617 V CA -0.295 62.004 62.300 -0.001 0.000 1.210 617 V CB -0.685 31.142 31.823 0.008 0.000 0.864 617 V HN 0.660 nan 8.190 nan 0.000 0.477 618 P HA 0.355 nan 4.420 nan 0.000 0.279 618 P C -2.396 174.906 177.300 0.003 0.000 1.252 618 P CA -2.009 61.093 63.100 0.003 0.000 0.811 618 P CB 1.091 32.794 31.700 0.005 0.000 1.035 619 P HA 0.012 nan 4.420 nan 0.000 0.229 619 P C 0.007 177.307 177.300 0.000 0.000 1.160 619 P CA 1.026 64.127 63.100 0.001 0.000 0.777 619 P CB -0.082 31.617 31.700 -0.001 0.000 0.814 620 N N -2.816 115.884 118.700 0.000 0.000 2.733 620 N HA 0.243 4.980 4.740 -0.005 0.000 0.271 620 N C -2.578 172.932 175.510 0.001 0.000 1.720 620 N CA -1.709 51.340 53.050 -0.001 0.000 0.803 620 N CB 1.062 39.547 38.487 -0.004 0.000 1.208 620 N HN -0.173 nan 8.380 nan 0.000 0.498 621 P HA -0.181 nan 4.420 nan 0.000 0.213 621 P C 1.341 178.644 177.300 0.005 0.000 1.176 621 P CA 1.450 64.554 63.100 0.006 0.000 0.919 621 P CB 0.254 31.959 31.700 0.008 0.000 0.791 622 S N -0.683 115.019 115.700 0.004 0.000 2.387 622 S HA -0.217 4.250 4.470 -0.005 0.000 0.230 622 S C 1.810 176.410 174.600 0.001 0.000 1.035 622 S CA 1.609 59.810 58.200 0.003 0.000 1.014 622 S CB -0.956 62.245 63.200 0.002 0.000 0.836 622 S HN 0.271 nan 8.310 nan 0.000 0.466 623 E N 1.238 121.438 120.200 -0.002 0.000 2.077 623 E HA -0.038 4.309 4.350 -0.005 0.000 0.193 623 E C 2.004 178.600 176.600 -0.006 0.000 0.989 623 E CA 0.735 57.133 56.400 -0.005 0.000 0.800 623 E CB -0.314 29.382 29.700 -0.007 0.000 0.746 623 E HN 0.409 nan 8.360 nan 0.000 0.452 624 L N 0.193 121.413 121.223 -0.005 0.000 2.046 624 L HA -0.174 4.163 4.340 -0.005 0.000 0.208 624 L C 2.256 179.126 176.870 0.000 0.000 1.077 624 L CA 0.919 55.755 54.840 -0.007 0.000 0.747 624 L CB -0.441 41.617 42.059 -0.002 0.000 0.896 624 L HN 0.211 nan 8.230 nan 0.000 0.432 625 L N -0.882 120.345 121.223 0.007 0.000 2.265 625 L HA -0.192 4.145 4.340 -0.005 0.000 0.215 625 L C 2.366 179.242 176.870 0.011 0.000 1.117 625 L CA 1.086 55.934 54.840 0.013 0.000 0.782 625 L CB -0.246 41.819 42.059 0.010 0.000 0.914 625 L HN 0.387 nan 8.230 nan 0.000 0.441 626 M N -1.428 118.174 119.600 0.004 0.000 2.541 626 M HA 0.034 4.511 4.480 -0.005 0.000 0.252 626 M C 0.702 177.001 176.300 -0.002 0.000 1.125 626 M CA 0.263 55.564 55.300 0.002 0.000 1.091 626 M CB 0.142 32.742 32.600 -0.000 0.000 1.420 626 M HN 0.077 nan 8.290 nan 0.000 0.486 627 R N 0.855 121.350 120.500 -0.009 0.000 2.734 627 R HA -0.063 4.274 4.340 -0.005 0.000 0.266 627 R C 0.555 176.847 176.300 -0.015 0.000 1.044 627 R CA 0.127 56.214 56.100 -0.023 0.000 1.128 627 R CB 0.276 30.548 30.300 -0.047 0.000 1.010 627 R HN 0.050 nan 8.270 nan 0.000 0.461 628 D N 1.189 121.577 120.400 -0.019 0.000 2.221 628 D HA -0.132 4.504 4.640 -0.005 0.000 0.204 628 D C 1.656 177.960 176.300 0.006 0.000 0.982 628 D CA 1.275 55.273 54.000 -0.003 0.000 0.857 628 D CB 0.250 41.046 40.800 -0.007 0.000 0.934 628 D HN 0.338 nan 8.370 nan 0.000 0.475 629 R N -0.808 119.670 120.500 -0.037 0.000 2.193 629 R HA -0.102 4.235 4.340 -0.005 0.000 0.229 629 R C 1.903 178.283 176.300 0.132 0.000 1.110 629 R CA 0.777 56.852 56.100 -0.041 0.000 0.988 629 R CB -0.111 29.976 30.300 -0.356 0.000 0.871 629 R HN 0.273 nan 8.270 nan 0.000 0.458 630 M N 0.183 119.841 119.600 0.097 0.000 2.200 630 M HA -0.128 4.349 4.480 -0.005 0.000 0.265 630 M C 2.071 178.445 176.300 0.122 0.000 1.066 630 M CA 1.588 56.965 55.300 0.129 0.000 1.127 630 M CB -0.070 32.574 32.600 0.073 0.000 1.379 630 M HN -0.110 nan 8.290 nan 0.000 0.420 631 R N -0.482 120.074 120.500 0.093 0.000 2.066 631 R HA -0.147 4.190 4.340 -0.005 0.000 0.232 631 R C 2.100 178.475 176.300 0.125 0.000 1.131 631 R CA 1.998 58.151 56.100 0.089 0.000 0.955 631 R CB -0.255 30.082 30.300 0.062 0.000 0.851 631 R HN 0.562 nan 8.270 nan 0.000 0.432 632 Q N 0.342 120.227 119.800 0.142 0.000 2.096 632 Q HA -0.199 4.138 4.340 -0.005 0.000 0.204 632 Q C 2.153 178.308 176.000 0.257 0.000 0.982 632 Q CA 1.473 57.387 55.803 0.184 0.000 0.850 632 Q CB -0.228 28.610 28.738 0.167 0.000 0.901 632 Q HN 0.229 nan 8.270 nan 0.000 0.422 633 L N 0.707 122.086 121.223 0.261 0.000 2.017 633 L HA -0.166 4.171 4.340 -0.005 0.000 0.208 633 L C 1.926 178.957 176.870 0.269 0.000 1.073 633 L CA 1.713 56.694 54.840 0.235 0.000 0.745 633 L CB -0.450 41.706 42.059 0.161 0.000 0.894 633 L HN 0.188 nan 8.230 nan 0.000 0.432 634 L N -0.893 120.443 121.223 0.188 0.000 2.141 634 L HA -0.166 4.171 4.340 -0.005 0.000 0.209 634 L C 2.500 179.464 176.870 0.156 0.000 1.094 634 L CA 1.269 56.198 54.840 0.148 0.000 0.763 634 L CB -0.550 41.562 42.059 0.089 0.000 0.908 634 L HN 0.348 nan 8.230 nan 0.000 0.437 635 E N -0.642 119.659 120.200 0.168 0.000 2.047 635 E HA -0.248 4.098 4.350 -0.005 0.000 0.191 635 E C 1.862 178.563 176.600 0.169 0.000 0.987 635 E CA 1.429 57.911 56.400 0.136 0.000 0.799 635 E CB -0.177 29.599 29.700 0.128 0.000 0.752 635 E HN 0.432 nan 8.360 nan 0.000 0.449 636 W N 1.228 122.594 121.300 0.110 0.000 2.354 636 W HA -0.225 4.431 4.660 -0.006 0.000 0.315 636 W C 2.292 178.965 176.519 0.257 0.000 1.206 636 W CA 2.295 59.748 57.345 0.180 0.000 1.290 636 W CB -0.550 29.009 29.460 0.166 0.000 1.152 636 W HN 0.065 nan 8.180 nan 0.000 0.489 637 A N 0.364 123.453 122.820 0.448 0.000 1.948 637 A HA -0.338 3.978 4.320 -0.005 0.000 0.220 637 A C 1.781 179.432 177.584 0.112 0.000 1.177 637 A CA 2.275 54.516 52.037 0.340 0.000 0.636 637 A CB -1.387 17.843 19.000 0.384 0.000 0.815 637 A HN 0.547 nan 8.150 nan 0.000 0.449 638 N N -0.314 118.413 118.700 0.044 0.000 2.453 638 N HA -0.103 4.633 4.740 -0.005 0.000 0.183 638 N C 0.732 176.156 175.510 -0.144 0.000 1.041 638 N CA 1.414 54.453 53.050 -0.019 0.000 0.900 638 N CB -0.091 38.393 38.487 -0.006 0.000 0.961 638 N HN 0.463 nan 8.380 nan 0.000 0.443 639 D N -1.829 118.379 120.400 -0.321 0.000 2.389 639 D HA 0.033 4.670 4.640 -0.005 0.000 0.206 639 D C 0.637 176.434 176.300 -0.839 0.000 1.055 639 D CA 0.454 54.129 54.000 -0.542 0.000 0.856 639 D CB 0.122 40.534 40.800 -0.647 0.000 0.957 639 D HN 0.509 nan 8.370 nan 0.000 0.509 640 H N -1.270 117.474 119.070 -0.543 0.000 2.874 640 H HA 0.144 4.697 4.556 -0.005 0.000 0.264 640 H C -0.210 174.666 175.328 -0.755 0.000 1.007 640 H CA 0.143 55.763 56.048 -0.714 0.000 1.207 640 H CB 0.977 30.051 29.762 -1.147 0.000 1.487 640 H HN 0.113 nan 8.280 nan 0.000 0.505 641 Y N 0.548 120.778 120.300 -0.117 0.000 2.499 641 Y HA 0.172 4.718 4.550 -0.005 0.000 0.347 641 Y C 0.937 176.807 175.900 -0.049 0.000 0.987 641 Y CA -0.998 57.078 58.100 -0.041 0.000 1.044 641 Y CB 1.625 40.089 38.460 0.006 0.000 1.245 641 Y HN -0.137 nan 8.280 nan 0.000 0.461 642 D N 1.137 121.614 120.400 0.127 0.000 2.224 642 D HA -0.021 4.616 4.640 -0.005 0.000 0.205 642 D C -0.190 176.150 176.300 0.066 0.000 0.965 642 D CA 1.374 55.411 54.000 0.062 0.000 0.852 642 D CB 0.740 41.570 40.800 0.051 0.000 0.947 642 D HN 0.162 nan 8.370 nan 0.000 0.494 643 L N 0.888 122.171 121.223 0.099 0.000 2.543 643 L HA 0.270 4.606 4.340 -0.005 0.000 0.265 643 L C -1.763 175.123 176.870 0.028 0.000 0.945 643 L CA -0.480 54.388 54.840 0.048 0.000 0.869 643 L CB 2.394 44.468 42.059 0.025 0.000 1.294 643 L HN -0.383 nan 8.230 nan 0.000 0.405 644 V N 6.134 126.046 119.914 -0.003 0.000 2.334 644 V HA 0.459 4.575 4.120 -0.005 0.000 0.281 644 V C 0.266 176.310 176.094 -0.084 0.000 1.016 644 V CA -0.385 61.882 62.300 -0.054 0.000 0.832 644 V CB 1.708 33.518 31.823 -0.022 0.000 0.999 644 V HN 0.520 nan 8.190 nan 0.000 0.439 645 I N 5.331 125.826 120.570 -0.124 0.000 2.321 645 I HA 0.415 4.581 4.170 -0.005 0.000 0.291 645 I C -0.458 175.461 176.117 -0.330 0.000 0.998 645 I CA -0.631 60.567 61.300 -0.171 0.000 1.227 645 I CB 1.800 39.739 38.000 -0.102 0.000 1.368 645 I HN 0.276 nan 8.210 nan 0.000 0.466 646 V N 4.926 124.681 119.914 -0.266 0.000 2.334 646 V HA 0.213 4.330 4.120 -0.005 0.000 0.281 646 V C -0.301 175.630 176.094 -0.273 0.000 1.016 646 V CA -0.600 61.527 62.300 -0.289 0.000 0.832 646 V CB 1.536 33.266 31.823 -0.156 0.000 0.999 646 V HN 0.624 nan 8.190 nan 0.000 0.439 647 D N 4.350 124.526 120.400 -0.372 0.000 2.280 647 D HA 0.481 5.118 4.640 -0.005 0.000 0.243 647 D C 0.178 176.403 176.300 -0.125 0.000 1.129 647 D CA 0.086 53.958 54.000 -0.214 0.000 0.848 647 D CB 1.462 42.140 40.800 -0.203 0.000 1.107 647 D HN 0.702 nan 8.370 nan 0.000 0.471 648 T N 1.120 115.632 114.554 -0.070 0.000 2.924 648 T HA 0.689 5.036 4.350 -0.005 0.000 0.291 648 T C -2.684 172.009 174.700 -0.011 0.000 1.045 648 T CA -2.248 59.828 62.100 -0.040 0.000 1.015 648 T CB 1.622 70.467 68.868 -0.037 0.000 1.103 648 T HN 0.061 nan 8.240 nan 0.000 0.496 649 P HA 0.276 nan 4.420 nan 0.000 0.270 649 P C -2.552 174.756 177.300 0.014 0.000 1.223 649 P CA -1.004 62.105 63.100 0.016 0.000 0.785 649 P CB -0.651 31.058 31.700 0.015 0.000 0.923 650 P HA 0.087 nan 4.420 nan 0.000 0.269 650 P C 0.973 178.279 177.300 0.010 0.000 1.209 650 P CA 0.097 63.208 63.100 0.019 0.000 0.776 650 P CB 0.205 31.921 31.700 0.026 0.000 0.876 651 M N 2.076 121.679 119.600 0.006 0.000 2.229 651 M HA -0.050 4.427 4.480 -0.005 0.000 0.264 651 M C 1.215 177.516 176.300 0.002 0.000 1.063 651 M CA 1.606 56.907 55.300 0.002 0.000 1.114 651 M CB -1.084 31.516 32.600 -0.001 0.000 1.387 651 M HN 0.361 nan 8.290 nan 0.000 0.420 652 L N -0.869 120.356 121.223 0.004 0.000 2.713 652 L HA 0.031 4.367 4.340 -0.005 0.000 0.245 652 L C 1.454 178.323 176.870 -0.002 0.000 1.169 652 L CA -0.011 54.830 54.840 0.000 0.000 0.962 652 L CB -0.777 41.283 42.059 0.002 0.000 1.161 652 L HN 0.202 nan 8.230 nan 0.000 0.427 653 A N -0.744 122.077 122.820 0.002 0.000 2.010 653 A HA 0.464 4.781 4.320 -0.005 0.000 0.193 653 A C 0.394 177.980 177.584 0.003 0.000 1.659 653 A CA 0.351 52.390 52.037 0.003 0.000 1.175 653 A CB 0.996 20.002 19.000 0.011 0.000 1.301 653 A HN 0.056 nan 8.150 nan 0.000 0.448 654 V N -2.897 117.019 119.914 0.004 0.000 3.147 654 V HA 0.492 4.609 4.120 -0.005 0.000 0.299 654 V C 0.491 176.586 176.094 0.002 0.000 1.302 654 V CA 0.030 62.331 62.300 0.003 0.000 1.015 654 V CB 1.083 32.910 31.823 0.005 0.000 1.086 654 V HN 0.036 nan 8.190 nan 0.000 0.437 655 S N 0.335 116.036 115.700 0.001 0.000 2.489 655 S HA -0.088 4.379 4.470 -0.005 0.000 0.228 655 S C 1.283 175.883 174.600 -0.000 0.000 0.995 655 S CA 1.254 59.454 58.200 -0.000 0.000 0.934 655 S CB -0.367 62.833 63.200 0.000 0.000 0.771 655 S HN 0.990 nan 8.310 nan 0.000 0.522 656 D N 2.794 123.195 120.400 0.000 0.000 2.242 656 D HA -0.228 4.409 4.640 -0.005 0.000 0.190 656 D C 1.957 178.255 176.300 -0.004 0.000 1.012 656 D CA 1.706 55.706 54.000 -0.000 0.000 0.875 656 D CB -0.530 40.271 40.800 0.001 0.000 0.922 656 D HN 0.484 nan 8.370 nan 0.000 0.448 657 A N 0.136 122.952 122.820 -0.006 0.000 2.070 657 A HA 0.077 4.394 4.320 -0.005 0.000 0.220 657 A C 2.228 179.806 177.584 -0.010 0.000 1.159 657 A CA 1.957 53.987 52.037 -0.011 0.000 0.656 657 A CB -0.450 18.543 19.000 -0.012 0.000 0.800 657 A HN 0.273 nan 8.150 nan 0.000 0.453 658 A N -0.209 122.608 122.820 -0.006 0.000 1.935 658 A HA 0.127 4.443 4.320 -0.005 0.000 0.214 658 A C 2.241 179.824 177.584 -0.002 0.000 1.178 658 A CA 1.481 53.516 52.037 -0.004 0.000 0.640 658 A CB -0.928 18.070 19.000 -0.002 0.000 0.825 658 A HN 1.108 nan 8.150 nan 0.000 0.447 659 V N -0.967 118.946 119.914 -0.001 0.000 2.667 659 V HA -0.110 4.007 4.120 -0.005 0.000 0.252 659 V C 2.073 178.169 176.094 0.003 0.000 1.065 659 V CA 2.051 64.352 62.300 0.002 0.000 1.083 659 V CB -0.896 30.929 31.823 0.003 0.000 0.692 659 V HN 0.525 nan 8.190 nan 0.000 0.468 660 V N -1.247 118.666 119.914 -0.001 0.000 3.125 660 V HA 0.422 4.539 4.120 -0.005 0.000 0.249 660 V C 2.616 178.706 176.094 -0.007 0.000 1.113 660 V CA 1.156 63.455 62.300 -0.002 0.000 1.106 660 V CB -1.122 30.696 31.823 -0.008 0.000 0.768 660 V HN 0.453 nan 8.190 nan 0.000 0.468 661 G N 0.488 109.282 108.800 -0.011 0.000 2.586 661 G HA2 -0.126 3.831 3.960 -0.005 0.000 0.215 661 G HA3 -0.126 3.831 3.960 -0.005 0.000 0.215 661 G C 1.560 176.454 174.900 -0.009 0.000 1.128 661 G CA 0.296 45.387 45.100 -0.015 0.000 0.774 661 G HN 0.520 nan 8.290 nan 0.000 0.543 662 R N 0.232 120.730 120.500 -0.003 0.000 2.334 662 R HA 0.155 4.492 4.340 -0.005 0.000 0.220 662 R C 0.661 176.964 176.300 0.005 0.000 0.917 662 R CA 0.280 56.381 56.100 0.001 0.000 1.073 662 R CB 0.406 30.708 30.300 0.004 0.000 1.056 662 R HN 0.234 nan 8.270 nan 0.000 0.506 663 S N -0.222 115.482 115.700 0.006 0.000 2.937 663 S HA 0.187 4.654 4.470 -0.005 0.000 0.252 663 S C -0.127 174.478 174.600 0.008 0.000 1.022 663 S CA -0.376 57.832 58.200 0.013 0.000 1.079 663 S CB 1.231 64.445 63.200 0.023 0.000 1.035 663 S HN -0.122 nan 8.310 nan 0.000 0.594 664 V N 1.086 120.999 119.914 -0.002 0.000 2.715 664 V HA 0.601 4.717 4.120 -0.005 0.000 0.310 664 V C 1.466 177.554 176.094 -0.010 0.000 1.054 664 V CA -0.554 61.740 62.300 -0.009 0.000 0.928 664 V CB 1.601 33.411 31.823 -0.021 0.000 1.007 664 V HN 0.381 nan 8.190 nan 0.000 0.437 665 G N 2.814 111.607 108.800 -0.011 0.000 2.424 665 G HA2 0.007 3.963 3.960 -0.005 0.000 0.214 665 G HA3 0.007 3.963 3.960 -0.005 0.000 0.214 665 G C 0.583 175.474 174.900 -0.015 0.000 1.202 665 G CA 0.916 46.011 45.100 -0.009 0.000 0.793 665 G HN 0.631 nan 8.290 nan 0.000 0.534 666 T N -0.411 114.127 114.554 -0.027 0.000 2.948 666 T HA 0.661 5.007 4.350 -0.005 0.000 0.285 666 T C -0.809 173.851 174.700 -0.065 0.000 1.019 666 T CA -0.347 61.725 62.100 -0.047 0.000 1.013 666 T CB 1.907 70.741 68.868 -0.056 0.000 1.117 666 T HN 0.063 nan 8.240 nan 0.000 0.533 667 S N 0.823 116.465 115.700 -0.096 0.000 2.592 667 S HA 0.477 4.943 4.470 -0.005 0.000 0.275 667 S C -1.413 173.101 174.600 -0.143 0.000 1.169 667 S CA -0.663 57.480 58.200 -0.095 0.000 0.958 667 S CB 0.650 63.812 63.200 -0.064 0.000 1.095 667 S HN 0.492 nan 8.310 nan 0.000 0.471 668 L N 3.274 124.414 121.223 -0.137 0.000 2.356 668 L HA 0.615 4.951 4.340 -0.005 0.000 0.277 668 L C -0.789 176.034 176.870 -0.078 0.000 0.996 668 L CA -0.720 54.025 54.840 -0.158 0.000 0.822 668 L CB 1.710 43.660 42.059 -0.182 0.000 1.256 668 L HN 0.527 nan 8.230 nan 0.000 0.413 669 L N 4.332 125.521 121.223 -0.056 0.000 2.289 669 L HA 0.603 4.940 4.340 -0.005 0.000 0.285 669 L C -0.548 176.326 176.870 0.007 0.000 1.049 669 L CA -0.453 54.376 54.840 -0.018 0.000 0.804 669 L CB 1.792 43.843 42.059 -0.013 0.000 1.195 669 L HN 0.428 nan 8.230 nan 0.000 0.428 670 V N 5.737 125.666 119.914 0.025 0.000 2.370 670 V HA 0.857 4.974 4.120 -0.005 0.000 0.283 670 V C -0.161 175.967 176.094 0.056 0.000 1.023 670 V CA 0.042 62.373 62.300 0.052 0.000 0.857 670 V CB 1.178 33.043 31.823 0.071 0.000 0.985 670 V HN 0.931 nan 8.190 nan 0.000 0.443 671 A N 6.700 129.557 122.820 0.062 0.000 2.337 671 A HA 0.782 5.099 4.320 -0.005 0.000 0.329 671 A C -0.125 177.506 177.584 0.080 0.000 1.146 671 A CA -0.955 51.114 52.037 0.055 0.000 0.800 671 A CB 1.083 20.105 19.000 0.037 0.000 1.220 671 A HN 1.003 nan 8.150 nan 0.000 0.472 672 R N 1.943 122.487 120.500 0.073 0.000 2.349 672 R HA 0.351 4.688 4.340 -0.005 0.000 0.299 672 R C -0.788 175.585 176.300 0.122 0.000 1.027 672 R CA -0.565 55.603 56.100 0.113 0.000 0.958 672 R CB 0.437 30.801 30.300 0.106 0.000 1.047 672 R HN 0.691 nan 8.270 nan 0.000 0.468 673 F N 5.102 125.066 119.950 0.023 0.000 2.571 673 F HA 0.144 4.667 4.527 -0.006 0.000 0.390 673 F C 1.085 176.900 175.800 0.026 0.000 1.043 673 F CA 1.823 59.835 58.000 0.020 0.000 1.164 673 F CB 0.235 39.256 39.000 0.035 0.000 1.049 673 F HN 0.894 nan 8.300 nan 0.000 0.552 674 G N 5.020 113.491 108.800 -0.548 0.000 2.454 674 G HA2 -0.348 3.609 3.960 -0.005 0.000 0.225 674 G HA3 -0.348 3.609 3.960 -0.005 0.000 0.225 674 G C 0.953 175.385 174.900 -0.782 0.000 1.138 674 G CA 0.306 45.037 45.100 -0.614 0.000 0.667 674 G HN 0.730 nan 8.290 nan 0.000 0.512 675 L N 0.874 121.868 121.223 -0.382 0.000 2.095 675 L HA 0.212 4.548 4.340 -0.005 0.000 0.204 675 L C 0.805 177.504 176.870 -0.284 0.000 1.080 675 L CA 1.298 55.932 54.840 -0.343 0.000 0.759 675 L CB -0.288 41.745 42.059 -0.045 0.000 0.914 675 L HN 0.385 nan 8.230 nan 0.000 0.439 676 N N 0.226 118.821 118.700 -0.176 0.000 2.479 676 N HA 0.140 4.876 4.740 -0.005 0.000 0.285 676 N C -0.481 174.952 175.510 -0.129 0.000 1.075 676 N CA -0.173 52.813 53.050 -0.106 0.000 0.967 676 N CB 1.347 39.810 38.487 -0.039 0.000 1.137 676 N HN 0.073 nan 8.380 nan 0.000 0.472 677 T N -1.199 113.309 114.554 -0.076 0.000 2.817 677 T HA 0.398 4.745 4.350 -0.005 0.000 0.293 677 T C 1.240 175.925 174.700 -0.025 0.000 0.964 677 T CA -0.881 61.187 62.100 -0.054 0.000 1.085 677 T CB 1.266 70.141 68.868 0.012 0.000 0.921 677 T HN 0.497 nan 8.240 nan 0.000 0.502 678 A N 3.099 125.913 122.820 -0.010 0.000 2.148 678 A HA -0.142 4.175 4.320 -0.005 0.000 0.222 678 A C 2.260 179.787 177.584 -0.095 0.000 1.161 678 A CA 2.015 54.056 52.037 0.007 0.000 0.662 678 A CB -0.808 18.276 19.000 0.140 0.000 0.799 678 A HN 0.993 nan 8.150 nan 0.000 0.466 679 K N 0.347 120.725 120.400 -0.036 0.000 1.967 679 K HA -0.210 4.107 4.320 -0.005 0.000 0.212 679 K C 2.027 178.575 176.600 -0.087 0.000 1.044 679 K CA 1.594 57.837 56.287 -0.073 0.000 0.942 679 K CB -0.330 32.185 32.500 0.025 0.000 0.726 679 K HN 0.695 nan 8.250 nan 0.000 0.440 680 E N 0.870 121.063 120.200 -0.011 0.000 2.219 680 E HA -0.189 4.158 4.350 -0.005 0.000 0.198 680 E C 1.786 178.366 176.600 -0.033 0.000 0.998 680 E CA 1.583 57.983 56.400 -0.000 0.000 0.818 680 E CB -0.606 29.112 29.700 0.031 0.000 0.741 680 E HN 0.360 nan 8.360 nan 0.000 0.477 681 V N -1.369 118.510 119.914 -0.058 0.000 2.970 681 V HA -0.062 4.055 4.120 -0.005 0.000 0.260 681 V C 1.929 177.973 176.094 -0.084 0.000 1.100 681 V CA 1.560 63.827 62.300 -0.055 0.000 1.122 681 V CB 0.178 31.976 31.823 -0.042 0.000 0.721 681 V HN 0.148 nan 8.190 nan 0.000 0.483 682 S N 0.534 116.144 115.700 -0.151 0.000 2.441 682 S HA 0.307 4.774 4.470 -0.005 0.000 0.224 682 S C 1.717 176.267 174.600 -0.084 0.000 1.043 682 S CA 0.934 59.037 58.200 -0.162 0.000 0.948 682 S CB -0.145 62.852 63.200 -0.339 0.000 0.810 682 S HN 0.586 nan 8.310 nan 0.000 0.504 683 L N 1.119 122.302 121.223 -0.066 0.000 2.131 683 L HA -0.047 4.290 4.340 -0.005 0.000 0.210 683 L C 2.353 179.215 176.870 -0.014 0.000 1.092 683 L CA 0.811 55.637 54.840 -0.022 0.000 0.759 683 L CB -0.632 41.429 42.059 0.004 0.000 0.903 683 L HN 0.240 nan 8.230 nan 0.000 0.435 684 S N -0.194 115.494 115.700 -0.019 0.000 2.345 684 S HA -0.057 4.409 4.470 -0.005 0.000 0.219 684 S C 2.028 176.620 174.600 -0.013 0.000 1.031 684 S CA 1.172 59.365 58.200 -0.012 0.000 0.984 684 S CB -0.147 63.047 63.200 -0.010 0.000 0.874 684 S HN 0.283 nan 8.310 nan 0.000 0.451 685 M N 1.405 120.993 119.600 -0.019 0.000 2.108 685 M HA -0.202 4.275 4.480 -0.005 0.000 0.261 685 M C 2.509 178.803 176.300 -0.009 0.000 1.066 685 M CA 1.410 56.701 55.300 -0.014 0.000 1.107 685 M CB -0.477 32.115 32.600 -0.014 0.000 1.356 685 M HN 0.389 nan 8.290 nan 0.000 0.406 686 Q N 0.398 120.191 119.800 -0.011 0.000 2.030 686 Q HA -0.214 4.123 4.340 -0.005 0.000 0.204 686 Q C 2.120 178.119 176.000 -0.001 0.000 0.986 686 Q CA 1.481 57.282 55.803 -0.004 0.000 0.843 686 Q CB 0.004 28.739 28.738 -0.004 0.000 0.904 686 Q HN 0.337 nan 8.270 nan 0.000 0.420 687 R N 0.256 120.755 120.500 -0.002 0.000 2.120 687 R HA -0.041 4.296 4.340 -0.005 0.000 0.234 687 R C 2.251 178.550 176.300 -0.001 0.000 1.123 687 R CA 0.762 56.862 56.100 0.000 0.000 0.975 687 R CB -0.523 29.778 30.300 0.001 0.000 0.866 687 R HN 0.407 nan 8.270 nan 0.000 0.446 688 L N 0.629 121.850 121.223 -0.004 0.000 2.395 688 L HA -0.071 4.266 4.340 -0.005 0.000 0.218 688 L C 1.995 178.864 176.870 -0.003 0.000 1.130 688 L CA 0.714 55.551 54.840 -0.005 0.000 0.826 688 L CB -0.142 41.912 42.059 -0.009 0.000 0.941 688 L HN 0.032 nan 8.230 nan 0.000 0.451 689 E N -0.122 120.078 120.200 -0.001 0.000 2.112 689 E HA -0.176 4.170 4.350 -0.005 0.000 0.190 689 E C 2.100 178.702 176.600 0.003 0.000 0.979 689 E CA 0.701 57.102 56.400 0.002 0.000 0.814 689 E CB -0.004 29.699 29.700 0.005 0.000 0.762 689 E HN 0.363 nan 8.360 nan 0.000 0.460 690 Q N 0.676 120.478 119.800 0.003 0.000 2.197 690 Q HA -0.065 4.272 4.340 -0.005 0.000 0.207 690 Q C 0.484 176.486 176.000 0.003 0.000 0.984 690 Q CA 1.313 57.119 55.803 0.004 0.000 0.869 690 Q CB -0.138 28.602 28.738 0.004 0.000 0.906 690 Q HN 0.167 nan 8.270 nan 0.000 0.426 691 A N -1.093 121.729 122.820 0.002 0.000 2.293 691 A HA 0.559 4.875 4.320 -0.005 0.000 0.302 691 A C 1.222 178.807 177.584 0.002 0.000 1.119 691 A CA -0.041 51.997 52.037 0.002 0.000 0.823 691 A CB 0.594 19.595 19.000 0.000 0.000 1.097 691 A HN 0.341 nan 8.150 nan 0.000 0.491 692 G N 0.188 108.990 108.800 0.002 0.000 2.601 692 G HA2 0.102 4.059 3.960 -0.005 0.000 0.214 692 G HA3 0.102 4.059 3.960 -0.005 0.000 0.214 692 G C 0.548 175.448 174.900 0.001 0.000 1.132 692 G CA 0.668 45.769 45.100 0.002 0.000 0.761 692 G HN 0.654 nan 8.290 nan 0.000 0.550 693 V N 0.812 120.725 119.914 -0.002 0.000 2.557 693 V HA -0.060 4.057 4.120 -0.005 0.000 0.301 693 V C 0.863 176.953 176.094 -0.006 0.000 1.026 693 V CA 0.074 62.370 62.300 -0.006 0.000 1.137 693 V CB 0.618 32.436 31.823 -0.009 0.000 0.917 693 V HN 0.469 nan 8.190 nan 0.000 0.484 694 N N 5.225 123.920 118.700 -0.008 0.000 3.188 694 N HA 0.166 4.902 4.740 -0.005 0.000 0.279 694 N C -0.212 175.289 175.510 -0.015 0.000 1.213 694 N CA -0.700 52.347 53.050 -0.006 0.000 1.138 694 N CB 0.098 38.583 38.487 -0.003 0.000 1.417 694 N HN 0.545 nan 8.380 nan 0.000 0.526 695 I N 2.808 123.369 120.570 -0.015 0.000 2.581 695 I HA -0.054 4.113 4.170 -0.005 0.000 0.285 695 I C 1.082 177.186 176.117 -0.022 0.000 1.129 695 I CA 0.300 61.584 61.300 -0.028 0.000 1.397 695 I CB 0.778 38.767 38.000 -0.019 0.000 1.399 695 I HN 0.420 nan 8.210 nan 0.000 0.537 696 K N 5.393 125.754 120.400 -0.066 0.000 3.031 696 K HA 0.293 4.610 4.320 -0.005 0.000 0.165 696 K C 1.066 177.656 176.600 -0.016 0.000 1.137 696 K CA 0.411 56.673 56.287 -0.041 0.000 1.375 696 K CB -0.791 31.605 32.500 -0.175 0.000 1.914 696 K HN 0.673 nan 8.250 nan 0.000 0.490 697 G N -1.044 107.661 108.800 -0.158 0.000 2.773 697 G HA2 0.583 4.540 3.960 -0.005 0.000 0.186 697 G HA3 0.583 4.540 3.960 -0.005 0.000 0.186 697 G C -1.147 173.741 174.900 -0.021 0.000 1.411 697 G CA 0.082 45.244 45.100 0.103 0.000 1.054 697 G HN 0.556 nan 8.290 nan 0.000 0.579 698 A N -1.570 121.309 122.820 0.098 0.000 2.566 698 A HA 0.761 5.078 4.320 -0.005 0.000 0.292 698 A C -1.357 176.291 177.584 0.108 0.000 1.112 698 A CA -0.587 51.486 52.037 0.059 0.000 0.707 698 A CB 1.293 20.331 19.000 0.064 0.000 1.302 698 A HN 0.537 nan 8.150 nan 0.000 0.409 699 I N 0.609 121.228 120.570 0.082 0.000 2.465 699 I HA 0.353 4.520 4.170 -0.005 0.000 0.291 699 I C -1.129 175.051 176.117 0.106 0.000 1.014 699 I CA -0.702 60.661 61.300 0.106 0.000 1.093 699 I CB 2.015 40.071 38.000 0.093 0.000 1.267 699 I HN 0.515 nan 8.210 nan 0.000 0.431 700 L N 6.673 127.967 121.223 0.119 0.000 2.272 700 L HA 0.432 4.768 4.340 -0.005 0.000 0.284 700 L C -0.452 176.501 176.870 0.138 0.000 1.045 700 L CA 0.095 55.013 54.840 0.131 0.000 0.842 700 L CB 0.217 42.361 42.059 0.141 0.000 1.224 700 L HN 0.543 nan 8.230 nan 0.000 0.430 701 N N 3.163 121.949 118.700 0.142 0.000 2.443 701 N HA 0.738 5.475 4.740 -0.005 0.000 0.295 701 N C 0.722 176.310 175.510 0.130 0.000 1.076 701 N CA 0.588 53.719 53.050 0.135 0.000 0.919 701 N CB 1.732 40.311 38.487 0.154 0.000 1.176 701 N HN 0.712 nan 8.380 nan 0.000 0.487 702 G N 1.093 109.923 108.800 0.050 0.000 2.493 702 G HA2 -0.248 3.708 3.960 -0.005 0.000 0.206 702 G HA3 -0.248 3.708 3.960 -0.005 0.000 0.206 702 G C -0.443 174.322 174.900 -0.225 0.000 1.109 702 G CA -0.208 44.893 45.100 0.001 0.000 0.689 702 G HN 0.964 nan 8.290 nan 0.000 0.516 703 V N 1.453 121.192 119.914 -0.293 0.000 3.319 703 V HA -0.030 4.086 4.120 -0.005 0.000 0.278 703 V C 0.397 175.981 176.094 -0.851 0.000 1.349 703 V CA 1.754 63.581 62.300 -0.789 0.000 1.385 703 V CB -0.322 31.357 31.823 -0.239 0.000 0.773 703 V HN 0.737 nan 8.190 nan 0.000 0.376 704 I N 6.039 125.768 120.570 -1.402 0.000 2.499 704 I HA 0.657 4.824 4.170 -0.005 0.000 0.288 704 I C -0.241 175.636 176.117 -0.400 0.000 1.048 704 I CA 0.008 60.933 61.300 -0.624 0.000 1.062 704 I CB 1.523 39.291 38.000 -0.387 0.000 1.238 704 I HN 0.668 nan 8.210 nan 0.000 0.426 705 K N 5.050 125.342 120.400 -0.179 0.000 2.469 705 K HA 0.683 5.000 4.320 -0.005 0.000 0.268 705 K C -1.057 175.533 176.600 -0.016 0.000 1.027 705 K CA -0.979 55.281 56.287 -0.044 0.000 0.893 705 K CB 2.084 34.574 32.500 -0.017 0.000 1.460 705 K HN 0.518 nan 8.250 nan 0.000 0.449 706 R N 0.540 121.051 120.500 0.017 0.000 2.297 706 R HA -0.111 4.226 4.340 -0.005 0.000 0.350 706 R C -1.384 174.930 176.300 0.023 0.000 1.017 706 R CA 0.663 56.773 56.100 0.018 0.000 0.626 706 R CB -1.615 28.687 30.300 0.004 0.000 1.984 706 R HN 0.711 nan 8.270 nan 0.000 0.451 707 A N 1.739 124.581 122.820 0.037 0.000 2.600 707 A HA 0.245 4.562 4.320 -0.005 0.000 0.252 707 A C 0.628 178.235 177.584 0.039 0.000 1.200 707 A CA 0.767 52.828 52.037 0.040 0.000 0.981 707 A CB 0.483 19.518 19.000 0.058 0.000 1.207 707 A HN 1.775 nan 8.150 nan 0.000 0.577 708 S N -0.385 115.337 115.700 0.037 0.000 3.550 708 S HA -0.189 4.278 4.470 -0.005 0.000 0.372 708 S C 0.486 175.107 174.600 0.035 0.000 0.966 708 S CA 1.834 60.053 58.200 0.032 0.000 1.229 708 S CB -2.798 60.416 63.200 0.023 0.000 0.917 708 S HN 2.076 nan 8.310 nan 0.000 0.496 709 T N -2.917 111.665 114.554 0.048 0.000 2.544 709 T HA 0.840 5.187 4.350 -0.005 0.000 0.192 709 T C -0.150 174.588 174.700 0.064 0.000 0.796 709 T CA 0.083 62.213 62.100 0.050 0.000 1.371 709 T CB 0.691 69.593 68.868 0.056 0.000 2.042 709 T HN 2.053 nan 8.240 nan 0.000 0.424 710 A N 0.477 123.354 122.820 0.095 0.000 1.943 710 A HA 0.601 4.918 4.320 -0.005 0.000 0.293 710 A C -1.447 176.270 177.584 0.222 0.000 1.143 710 A CA -0.516 51.592 52.037 0.119 0.000 0.916 710 A CB -0.337 18.710 19.000 0.078 0.000 1.297 710 A HN 1.374 nan 8.150 nan 0.000 0.372 711 Y N 0.114 120.435 120.300 0.034 0.000 2.661 711 Y HA 0.621 5.167 4.550 -0.007 0.000 0.339 711 Y C -0.359 175.571 175.900 0.050 0.000 1.186 711 Y CA -0.134 57.986 58.100 0.034 0.000 1.137 711 Y CB 1.149 39.626 38.460 0.029 0.000 1.354 711 Y HN 0.978 nan 8.280 nan 0.000 0.469 712 S N 1.128 116.589 115.700 -0.399 0.000 3.003 712 S HA 0.681 5.147 4.470 -0.005 0.000 0.313 712 S C -2.101 172.287 174.600 -0.355 0.000 1.230 712 S CA -0.401 57.639 58.200 -0.267 0.000 0.977 712 S CB 1.799 64.922 63.200 -0.129 0.000 1.340 712 S HN 0.854 nan 8.310 nan 0.000 0.608 713 Y N -1.069 118.998 120.300 -0.389 0.000 2.504 713 Y HA 0.819 5.368 4.550 -0.002 0.000 0.344 713 Y C -0.591 175.105 175.900 -0.339 0.000 1.023 713 Y CA -1.059 56.829 58.100 -0.353 0.000 1.020 713 Y CB 1.349 39.637 38.460 -0.286 0.000 1.282 713 Y HN 1.031 nan 8.280 nan 0.000 0.454 714 G N 3.185 111.710 108.800 -0.458 0.000 1.882 714 G HA2 0.330 4.287 3.960 -0.005 0.000 0.256 714 G HA3 0.330 4.287 3.960 -0.005 0.000 0.256 714 G C -1.752 172.939 174.900 -0.349 0.000 2.065 714 G CA -0.833 43.895 45.100 -0.619 0.000 0.882 714 G HN 0.933 nan 8.290 nan 0.000 0.574 715 Y N 1.258 121.505 120.300 -0.088 0.000 2.457 715 Y HA 0.515 5.062 4.550 -0.006 0.000 0.341 715 Y C 0.601 176.498 175.900 -0.005 0.000 1.240 715 Y CA -2.056 56.030 58.100 -0.024 0.000 1.437 715 Y CB 0.506 38.965 38.460 -0.001 0.000 1.328 715 Y HN 0.482 nan 8.280 nan 0.000 0.588 716 N N 2.296 121.137 118.700 0.236 0.000 2.444 716 N HA 0.193 4.930 4.740 -0.005 0.000 0.262 716 N C -1.434 174.184 175.510 0.179 0.000 0.974 716 N CA -0.589 52.558 53.050 0.161 0.000 0.933 716 N CB 1.594 40.127 38.487 0.077 0.000 1.137 716 N HN 0.851 nan 8.380 nan 0.000 0.498 717 Y N 0.000 120.337 120.300 0.061 0.000 2.660 717 Y HA 0.000 4.547 4.550 -0.005 0.000 0.201 717 Y CA 0.000 58.112 58.100 0.020 0.000 1.940 717 Y CB 0.000 38.463 38.460 0.005 0.000 1.050 717 Y HN 0.000 nan 8.280 nan 0.000 0.758