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 2ibb_1_A DATA FIRST_RESID 464 DATA SEQUENCE STYPPTPPNV TRLSDESVML RWMVPRNDGL PIVIFKVQYR MVGKRKNWQT DATA SEQUENCE TNDNIPYGKP KWNSELGKSF TASVTDLKPQ HTYRFRILAV YSNNDNKESN DATA SEQUENCE TSAKFYLQPG AALDPMPVPE LLEIEEYSET AVVLHWSLAX XXXXHLITGY DATA SEQUENCE YAYYRPSSSA GEYFKATIEG AHARSFKIAP LETATMYEFK LQSFSAASAS DATA SEQUENCE EFSALKQGRT QRP 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 464 S HA 0.000 nan 4.470 nan 0.000 0.327 464 S C 0.000 174.530 174.600 -0.116 0.000 1.055 464 S CA 0.000 58.158 58.200 -0.069 0.000 1.107 464 S CB 0.000 63.173 63.200 -0.045 0.000 0.593 465 T N -0.966 113.473 114.554 -0.191 0.000 2.879 465 T HA 0.600 4.951 4.350 0.001 0.000 0.290 465 T C -1.423 173.257 174.700 -0.033 0.000 0.993 465 T CA -0.412 61.494 62.100 -0.323 0.000 0.975 465 T CB 1.059 69.271 68.868 -1.094 0.000 0.981 465 T HN 0.716 nan 8.240 nan 0.000 0.439 466 Y N 5.431 125.780 120.300 0.082 0.000 2.341 466 Y HA 0.448 4.998 4.550 0.001 0.000 0.340 466 Y C -2.041 174.029 175.900 0.283 0.000 0.997 466 Y CA -2.439 55.759 58.100 0.162 0.000 1.149 466 Y CB 1.551 40.123 38.460 0.187 0.000 1.171 466 Y HN 0.533 nan 8.280 nan 0.000 0.494 467 P HA 0.164 nan 4.420 nan 0.000 0.274 467 P C -2.835 174.745 177.300 0.467 0.000 1.231 467 P CA -1.510 61.846 63.100 0.427 0.000 0.790 467 P CB 0.992 32.829 31.700 0.228 0.000 0.951 468 P HA 0.064 nan 4.420 nan 0.000 0.274 468 P C 0.110 177.563 177.300 0.255 0.000 1.246 468 P CA 0.050 63.359 63.100 0.350 0.000 0.795 468 P CB 0.146 32.022 31.700 0.294 0.000 1.006 469 T N -1.802 112.912 114.554 0.267 0.000 2.766 469 T HA 0.336 4.687 4.350 0.001 0.000 0.295 469 T C -2.381 172.411 174.700 0.153 0.000 1.024 469 T CA -1.710 60.516 62.100 0.210 0.000 1.018 469 T CB -0.751 68.243 68.868 0.210 0.000 1.002 469 T HN 0.222 nan 8.240 nan 0.000 0.532 470 P HA 0.291 nan 4.420 nan 0.000 0.275 470 P C -2.313 175.065 177.300 0.129 0.000 1.228 470 P CA -1.433 61.727 63.100 0.099 0.000 0.786 470 P CB -0.153 31.614 31.700 0.113 0.000 0.927 471 P HA 0.105 nan 4.420 nan 0.000 0.278 471 P C -0.788 176.564 177.300 0.087 0.000 1.238 471 P CA -0.045 63.137 63.100 0.137 0.000 0.794 471 P CB 0.775 32.517 31.700 0.069 0.000 0.955 472 N N 0.778 119.511 118.700 0.054 0.000 2.487 472 N HA 0.350 5.091 4.740 0.001 0.000 0.292 472 N C -0.616 174.816 175.510 -0.131 0.000 1.108 472 N CA -0.423 52.632 53.050 0.008 0.000 0.956 472 N CB 1.527 40.034 38.487 0.035 0.000 1.176 472 N HN 0.164 nan 8.380 nan 0.000 0.484 473 V N 0.519 120.303 119.914 -0.216 0.000 2.555 473 V HA 0.602 4.722 4.120 0.001 0.000 0.302 473 V C 0.144 175.931 176.094 -0.511 0.000 1.038 473 V CA -0.762 61.208 62.300 -0.551 0.000 0.887 473 V CB 1.625 32.877 31.823 -0.952 0.000 0.991 473 V HN 0.858 nan 8.190 nan 0.000 0.434 474 T N 1.102 115.368 114.554 -0.481 0.000 2.916 474 T HA 0.554 4.905 4.350 0.001 0.000 0.298 474 T C -0.601 174.017 174.700 -0.137 0.000 1.031 474 T CA -0.844 61.158 62.100 -0.163 0.000 0.993 474 T CB 1.763 70.628 68.868 -0.005 0.000 1.045 474 T HN 0.713 nan 8.240 nan 0.000 0.454 475 R N 2.814 123.399 120.500 0.141 0.000 2.401 475 R HA 0.366 4.707 4.340 0.001 0.000 0.299 475 R C 0.214 176.551 176.300 0.062 0.000 1.064 475 R CA -0.413 55.781 56.100 0.156 0.000 1.000 475 R CB 0.255 30.715 30.300 0.266 0.000 0.973 475 R HN 0.825 nan 8.270 nan 0.000 0.438 476 L N 2.329 123.554 121.223 0.003 0.000 2.425 476 L HA 0.136 4.477 4.340 0.001 0.000 0.215 476 L C 0.587 177.455 176.870 -0.004 0.000 1.065 476 L CA 0.407 55.244 54.840 -0.005 0.000 0.842 476 L CB 0.286 42.322 42.059 -0.038 0.000 1.033 476 L HN 0.829 nan 8.230 nan 0.000 0.474 477 S N -2.971 112.729 115.700 0.001 0.000 2.755 477 S HA 0.180 4.650 4.470 0.001 0.000 0.286 477 S C -0.320 174.282 174.600 0.002 0.000 1.207 477 S CA -0.590 57.611 58.200 0.001 0.000 0.892 477 S CB 0.889 64.091 63.200 0.003 0.000 1.240 477 S HN -0.059 nan 8.310 nan 0.000 0.525 478 D N 0.721 121.120 120.400 -0.002 0.000 2.269 478 D HA 0.152 4.793 4.640 0.001 0.000 0.208 478 D C 0.848 177.146 176.300 -0.005 0.000 0.963 478 D CA 1.135 55.130 54.000 -0.008 0.000 0.864 478 D CB 0.001 40.797 40.800 -0.006 0.000 0.936 478 D HN 0.561 nan 8.370 nan 0.000 0.505 479 E N -0.872 119.323 120.200 -0.008 0.000 2.583 479 E HA 0.204 4.554 4.350 0.001 0.000 0.213 479 E C -0.468 176.096 176.600 -0.060 0.000 0.989 479 E CA -0.206 56.182 56.400 -0.019 0.000 0.991 479 E CB 0.856 30.551 29.700 -0.008 0.000 1.040 479 E HN 0.136 nan 8.360 nan 0.000 0.481 480 S N -1.074 114.591 115.700 -0.059 0.000 2.579 480 S HA 0.774 5.245 4.470 0.001 0.000 0.272 480 S C -0.540 173.987 174.600 -0.121 0.000 1.141 480 S CA -0.723 57.412 58.200 -0.107 0.000 0.843 480 S CB 1.605 64.753 63.200 -0.086 0.000 1.122 480 S HN 0.126 nan 8.310 nan 0.000 0.468 481 V N -1.320 118.457 119.914 -0.229 0.000 3.160 481 V HA 0.929 5.050 4.120 0.001 0.000 0.310 481 V C -0.925 174.921 176.094 -0.414 0.000 1.181 481 V CA -1.027 61.075 62.300 -0.331 0.000 1.047 481 V CB 1.771 33.275 31.823 -0.532 0.000 1.068 481 V HN 1.061 nan 8.190 nan 0.000 0.441 482 M N 2.352 121.664 119.600 -0.481 0.000 2.311 482 M HA 0.734 5.214 4.480 0.001 0.000 0.325 482 M C -1.415 174.573 176.300 -0.519 0.000 1.061 482 M CA -0.386 54.575 55.300 -0.564 0.000 0.957 482 M CB 1.393 33.459 32.600 -0.890 0.000 1.646 482 M HN 0.750 nan 8.290 nan 0.000 0.434 483 L N 4.612 125.596 121.223 -0.398 0.000 2.334 483 L HA 0.715 5.056 4.340 0.001 0.000 0.273 483 L C -0.368 176.457 176.870 -0.075 0.000 1.013 483 L CA -0.904 53.803 54.840 -0.223 0.000 0.816 483 L CB 1.822 43.813 42.059 -0.113 0.000 1.278 483 L HN 0.651 nan 8.230 nan 0.000 0.431 484 R N 1.903 122.415 120.500 0.020 0.000 2.574 484 R HA 0.566 4.906 4.340 0.001 0.000 0.288 484 R C -1.647 174.767 176.300 0.190 0.000 1.004 484 R CA -0.711 55.376 56.100 -0.022 0.000 0.895 484 R CB 2.371 32.632 30.300 -0.064 0.000 1.191 484 R HN 0.726 nan 8.270 nan 0.000 0.444 485 W N 2.045 123.313 121.300 -0.053 0.000 3.018 485 W HA 0.722 5.382 4.660 0.001 0.000 0.352 485 W C -1.572 174.974 176.519 0.046 0.000 1.230 485 W CA -1.081 56.248 57.345 -0.025 0.000 1.162 485 W CB 1.299 30.704 29.460 -0.092 0.000 1.483 485 W HN 0.244 nan 8.180 nan 0.000 0.584 486 M N 1.633 121.418 119.600 0.308 0.000 2.593 486 M HA 0.536 5.017 4.480 0.001 0.000 0.290 486 M C -1.555 174.974 176.300 0.381 0.000 1.244 486 M CA -1.248 54.198 55.300 0.242 0.000 0.857 486 M CB 2.585 35.272 32.600 0.144 0.000 1.738 486 M HN 0.267 nan 8.290 nan 0.000 0.461 487 V N 3.039 123.205 119.914 0.421 0.000 2.326 487 V HA 0.363 4.484 4.120 0.001 0.000 0.281 487 V C -2.342 173.896 176.094 0.240 0.000 1.015 487 V CA -1.700 60.880 62.300 0.467 0.000 0.823 487 V CB 1.358 33.660 31.823 0.799 0.000 1.009 487 V HN 0.601 nan 8.190 nan 0.000 0.436 488 P HA 0.152 nan 4.420 nan 0.000 0.268 488 P C -0.028 176.902 177.300 -0.617 0.000 1.205 488 P CA -0.225 62.648 63.100 -0.379 0.000 0.771 488 P CB 0.468 31.808 31.700 -0.600 0.000 0.858 489 R N 2.812 122.817 120.500 -0.825 0.000 2.585 489 R HA 0.131 4.472 4.340 0.001 0.000 0.275 489 R C 0.445 176.427 176.300 -0.529 0.000 1.018 489 R CA 0.784 56.149 56.100 -1.225 0.000 1.072 489 R CB -0.459 29.229 30.300 -1.020 0.000 0.953 489 R HN 0.745 nan 8.270 nan 0.000 0.419 490 N N -0.621 117.967 118.700 -0.186 0.000 3.127 490 N HA 0.085 4.825 4.740 0.001 0.000 0.239 490 N C -1.500 174.148 175.510 0.229 0.000 1.407 490 N CA -0.850 52.245 53.050 0.074 0.000 0.891 490 N CB 1.156 39.729 38.487 0.143 0.000 1.447 490 N HN 0.218 nan 8.380 nan 0.000 0.507 491 D N -0.466 120.047 120.400 0.188 0.000 2.525 491 D HA 0.247 4.888 4.640 0.001 0.000 0.229 491 D C 0.405 176.793 176.300 0.146 0.000 1.202 491 D CA -0.006 54.095 54.000 0.169 0.000 0.828 491 D CB 0.275 41.148 40.800 0.122 0.000 1.008 491 D HN 0.594 nan 8.370 nan 0.000 0.493 492 G N -0.007 108.899 108.800 0.177 0.000 2.583 492 G HA2 0.485 4.445 3.960 0.001 0.000 0.280 492 G HA3 0.485 4.445 3.960 0.001 0.000 0.280 492 G C 0.221 175.197 174.900 0.126 0.000 1.376 492 G CA -0.685 44.495 45.100 0.133 0.000 1.043 492 G HN 0.106 nan 8.290 nan 0.000 0.538 493 L N 1.878 123.158 121.223 0.096 0.000 2.529 493 L HA 0.143 4.484 4.340 0.001 0.000 0.287 493 L C -1.467 175.507 176.870 0.173 0.000 1.241 493 L CA -0.936 53.970 54.840 0.111 0.000 0.857 493 L CB 0.284 42.400 42.059 0.096 0.000 1.113 493 L HN 0.336 nan 8.230 nan 0.000 0.504 494 P HA 0.254 nan 4.420 nan 0.000 0.282 494 P C -0.700 176.511 177.300 -0.148 0.000 1.249 494 P CA -0.374 62.655 63.100 -0.118 0.000 0.806 494 P CB 1.178 32.757 31.700 -0.202 0.000 0.984 495 I N 2.103 122.443 120.570 -0.383 0.000 2.395 495 I HA 0.038 4.209 4.170 0.001 0.000 0.289 495 I C 1.800 177.664 176.117 -0.423 0.000 1.023 495 I CA -0.362 60.614 61.300 -0.539 0.000 1.350 495 I CB 1.370 38.992 38.000 -0.629 0.000 1.409 495 I HN 0.128 nan 8.210 nan 0.000 0.507 496 V N 6.543 126.242 119.914 -0.359 0.000 2.374 496 V HA 0.066 4.187 4.120 0.001 0.000 0.241 496 V C 0.536 176.489 176.094 -0.234 0.000 1.034 496 V CA 1.119 63.288 62.300 -0.217 0.000 1.037 496 V CB -0.226 31.509 31.823 -0.146 0.000 0.682 496 V HN 0.700 nan 8.190 nan 0.000 0.463 497 I N -4.654 115.700 120.570 -0.360 0.000 3.191 497 I HA 0.610 4.780 4.170 0.001 0.000 0.313 497 I C -1.578 174.205 176.117 -0.557 0.000 1.193 497 I CA -0.906 60.188 61.300 -0.343 0.000 0.968 497 I CB 2.388 40.304 38.000 -0.141 0.000 1.262 497 I HN -0.066 nan 8.210 nan 0.000 0.456 498 F N 0.966 120.851 119.950 -0.107 0.000 2.538 498 F HA 0.666 5.194 4.527 0.001 0.000 0.325 498 F C -0.254 175.467 175.800 -0.132 0.000 1.066 498 F CA -0.643 57.266 58.000 -0.152 0.000 0.946 498 F CB 2.160 41.082 39.000 -0.130 0.000 1.199 498 F HN 0.288 nan 8.300 nan 0.000 0.473 499 K N 1.565 121.990 120.400 0.041 0.000 2.471 499 K HA 0.596 4.917 4.320 0.001 0.000 0.252 499 K C -1.534 175.021 176.600 -0.075 0.000 0.938 499 K CA -0.714 55.564 56.287 -0.015 0.000 0.796 499 K CB 2.396 34.876 32.500 -0.033 0.000 1.161 499 K HN 0.313 nan 8.250 nan 0.000 0.425 500 V N 4.060 123.949 119.914 -0.041 0.000 2.461 500 V HA 0.197 4.317 4.120 0.001 0.000 0.275 500 V C -0.123 176.041 176.094 0.116 0.000 1.047 500 V CA -0.386 61.895 62.300 -0.032 0.000 0.955 500 V CB 1.065 32.891 31.823 0.005 0.000 0.988 500 V HN 0.729 nan 8.190 nan 0.000 0.471 501 Q N 4.032 123.924 119.800 0.153 0.000 2.416 501 Q HA 0.809 5.150 4.340 0.001 0.000 0.279 501 Q C -1.429 174.891 176.000 0.533 0.000 1.101 501 Q CA -0.777 55.174 55.803 0.247 0.000 0.830 501 Q CB 3.079 31.862 28.738 0.076 0.000 1.402 501 Q HN 0.822 nan 8.270 nan 0.000 0.445 502 Y N -2.261 118.286 120.300 0.410 0.000 2.741 502 Y HA 0.694 5.245 4.550 0.001 0.000 0.339 502 Y C -1.801 174.050 175.900 -0.081 0.000 1.226 502 Y CA -1.426 56.766 58.100 0.153 0.000 1.072 502 Y CB 1.299 39.682 38.460 -0.128 0.000 1.331 502 Y HN 0.728 nan 8.280 nan 0.000 0.453 503 R N 2.255 122.537 120.500 -0.364 0.000 2.579 503 R HA 0.593 4.934 4.340 0.001 0.000 0.260 503 R C -1.603 174.496 176.300 -0.335 0.000 1.103 503 R CA -0.924 54.883 56.100 -0.489 0.000 0.942 503 R CB 1.649 31.353 30.300 -0.993 0.000 1.251 503 R HN 1.030 nan 8.270 nan 0.000 0.450 504 M N 1.823 121.232 119.600 -0.319 0.000 2.235 504 M HA 0.387 4.868 4.480 0.001 0.000 0.351 504 M C -0.586 175.474 176.300 -0.401 0.000 1.178 504 M CA -0.630 54.318 55.300 -0.587 0.000 1.143 504 M CB 1.444 33.526 32.600 -0.863 0.000 1.530 504 M HN 0.332 nan 8.290 nan 0.000 0.461 505 V N 3.321 123.043 119.914 -0.321 0.000 2.811 505 V HA 0.388 4.509 4.120 0.001 0.000 0.302 505 V C 1.312 177.303 176.094 -0.171 0.000 1.063 505 V CA 1.078 63.256 62.300 -0.202 0.000 1.088 505 V CB 0.527 32.283 31.823 -0.112 0.000 0.982 505 V HN 1.229 nan 8.190 nan 0.000 0.485 506 G N 2.754 111.473 108.800 -0.134 0.000 2.136 506 G HA2 -0.243 3.717 3.960 0.001 0.000 0.242 506 G HA3 -0.243 3.717 3.960 0.001 0.000 0.242 506 G C -0.037 174.791 174.900 -0.120 0.000 0.989 506 G CA 0.542 45.580 45.100 -0.103 0.000 0.682 506 G HN 0.778 nan 8.290 nan 0.000 0.522 507 K N -0.048 120.257 120.400 -0.158 0.000 2.426 507 K HA 0.574 4.894 4.320 0.001 0.000 0.251 507 K C 0.517 177.021 176.600 -0.160 0.000 0.941 507 K CA -1.270 54.922 56.287 -0.159 0.000 0.808 507 K CB 0.882 33.262 32.500 -0.199 0.000 1.265 507 K HN 0.023 nan 8.250 nan 0.000 0.432 508 R N 2.657 123.081 120.500 -0.126 0.000 2.489 508 R HA -0.114 4.226 4.340 0.001 0.000 0.287 508 R C -0.270 175.936 176.300 -0.158 0.000 0.902 508 R CA 0.645 56.678 56.100 -0.112 0.000 1.136 508 R CB -0.225 30.024 30.300 -0.085 0.000 0.872 508 R HN 0.563 nan 8.270 nan 0.000 0.421 509 K N 3.110 123.426 120.400 -0.141 0.000 2.972 509 K HA -0.039 4.282 4.320 0.001 0.000 0.257 509 K C -0.294 176.205 176.600 -0.170 0.000 1.118 509 K CA 0.343 56.513 56.287 -0.194 0.000 1.142 509 K CB -0.603 31.843 32.500 -0.090 0.000 1.252 509 K HN 0.427 nan 8.250 nan 0.000 0.266 510 N N 0.726 119.297 118.700 -0.214 0.000 2.444 510 N HA 0.172 4.912 4.740 0.001 0.000 0.262 510 N C -1.062 174.332 175.510 -0.193 0.000 0.974 510 N CA -0.780 52.206 53.050 -0.107 0.000 0.933 510 N CB 0.729 39.170 38.487 -0.077 0.000 1.137 510 N HN 0.126 nan 8.380 nan 0.000 0.498 511 W N 1.557 122.778 121.300 -0.133 0.000 2.261 511 W HA 0.245 4.906 4.660 0.001 0.000 0.323 511 W C 0.354 176.726 176.519 -0.246 0.000 1.243 511 W CA -0.444 56.784 57.345 -0.195 0.000 1.210 511 W CB 0.579 29.953 29.460 -0.144 0.000 1.149 511 W HN 0.163 nan 8.180 nan 0.000 0.562 512 Q N 1.598 121.269 119.800 -0.216 0.000 2.266 512 Q HA 0.476 4.816 4.340 0.001 0.000 0.261 512 Q C -0.456 175.412 176.000 -0.220 0.000 0.985 512 Q CA -0.582 55.040 55.803 -0.302 0.000 0.873 512 Q CB 1.747 30.152 28.738 -0.556 0.000 1.306 512 Q HN 0.324 nan 8.270 nan 0.000 0.447 513 T N 1.569 116.089 114.554 -0.058 0.000 2.824 513 T HA 0.420 4.770 4.350 0.001 0.000 0.280 513 T C 0.172 174.935 174.700 0.105 0.000 0.995 513 T CA -0.590 61.530 62.100 0.033 0.000 1.009 513 T CB 1.010 69.889 68.868 0.018 0.000 0.955 513 T HN 0.661 nan 8.240 nan 0.000 0.452 514 T N 0.767 115.428 114.554 0.178 0.000 2.766 514 T HA 0.206 4.556 4.350 0.001 0.000 0.295 514 T C 0.604 175.353 174.700 0.081 0.000 1.024 514 T CA -0.784 61.418 62.100 0.170 0.000 1.018 514 T CB 0.415 69.378 68.868 0.159 0.000 1.002 514 T HN 0.494 nan 8.240 nan 0.000 0.532 515 N N 2.117 120.851 118.700 0.058 0.000 3.271 515 N HA 0.099 4.840 4.740 0.001 0.000 0.303 515 N C -1.153 174.364 175.510 0.010 0.000 1.415 515 N CA -0.326 52.741 53.050 0.028 0.000 1.159 515 N CB -0.350 38.151 38.487 0.022 0.000 1.432 515 N HN 0.790 nan 8.380 nan 0.000 0.521 516 D N 0.122 120.529 120.400 0.011 0.000 2.411 516 D HA 0.080 4.721 4.640 0.001 0.000 0.239 516 D C -1.031 175.273 176.300 0.006 0.000 1.307 516 D CA -0.573 53.424 54.000 -0.006 0.000 0.930 516 D CB -0.634 40.155 40.800 -0.017 0.000 1.395 516 D HN -0.120 nan 8.370 nan 0.000 0.536 517 N N 1.998 120.698 118.700 0.001 0.000 2.416 517 N HA 0.180 4.921 4.740 0.001 0.000 0.265 517 N C 0.152 175.677 175.510 0.026 0.000 1.195 517 N CA 0.049 53.105 53.050 0.010 0.000 0.943 517 N CB 0.873 39.356 38.487 -0.006 0.000 1.115 517 N HN 0.530 nan 8.380 nan 0.000 0.481 518 I N 4.580 125.199 120.570 0.083 0.000 2.379 518 I HA 0.182 4.352 4.170 0.001 0.000 0.290 518 I C -1.920 174.286 176.117 0.148 0.000 1.063 518 I CA -1.759 59.625 61.300 0.140 0.000 1.351 518 I CB 0.849 39.010 38.000 0.268 0.000 1.410 518 I HN 0.165 nan 8.210 nan 0.000 0.505 519 P HA 0.019 nan 4.420 nan 0.000 0.274 519 P C 0.057 177.492 177.300 0.225 0.000 1.237 519 P CA -0.135 63.042 63.100 0.128 0.000 0.793 519 P CB 0.658 32.443 31.700 0.141 0.000 0.977 520 Y N 2.051 122.393 120.300 0.070 0.000 2.263 520 Y HA 0.038 4.589 4.550 0.001 0.000 0.292 520 Y C 1.596 177.708 175.900 0.353 0.000 1.130 520 Y CA 2.226 60.455 58.100 0.215 0.000 1.179 520 Y CB -0.658 37.813 38.460 0.017 0.000 0.998 520 Y HN 0.706 nan 8.280 nan 0.000 0.532 521 G N 0.961 109.966 108.800 0.343 0.000 2.569 521 G HA2 -0.303 3.658 3.960 0.001 0.000 0.259 521 G HA3 -0.303 3.658 3.960 0.001 0.000 0.259 521 G C -0.672 174.359 174.900 0.218 0.000 1.263 521 G CA 0.215 45.458 45.100 0.237 0.000 0.928 521 G HN 0.429 nan 8.290 nan 0.000 0.572 522 K N 0.802 121.265 120.400 0.105 0.000 2.482 522 K HA 0.618 4.939 4.320 0.001 0.000 0.257 522 K C -2.238 174.354 176.600 -0.014 0.000 0.969 522 K CA -1.348 54.971 56.287 0.054 0.000 0.842 522 K CB 2.858 35.381 32.500 0.039 0.000 1.359 522 K HN 0.512 nan 8.250 nan 0.000 0.441 523 P HA 0.105 nan 4.420 nan 0.000 0.297 523 P C -0.086 177.188 177.300 -0.044 0.000 1.303 523 P CA -0.290 62.793 63.100 -0.028 0.000 0.753 523 P CB 0.795 32.479 31.700 -0.026 0.000 1.281 524 K N -1.168 119.145 120.400 -0.146 0.000 2.057 524 K HA -0.062 4.259 4.320 0.001 0.000 0.206 524 K C -0.016 176.217 176.600 -0.611 0.000 1.050 524 K CA 1.275 57.301 56.287 -0.436 0.000 0.935 524 K CB -0.003 32.047 32.500 -0.750 0.000 0.715 524 K HN 0.426 nan 8.250 nan 0.000 0.439 525 W N 0.150 121.516 121.300 0.111 0.000 3.032 525 W HA 0.207 4.868 4.660 0.001 0.000 0.335 525 W C 0.038 176.553 176.519 -0.006 0.000 1.154 525 W CA -1.153 56.225 57.345 0.056 0.000 1.204 525 W CB 0.973 30.466 29.460 0.056 0.000 1.416 525 W HN -0.001 nan 8.180 nan 0.000 0.521 526 N N 0.056 118.878 118.700 0.203 0.000 2.200 526 N HA 0.217 4.957 4.740 0.001 0.000 0.224 526 N C -0.517 175.042 175.510 0.082 0.000 1.179 526 N CA -0.146 52.951 53.050 0.079 0.000 0.877 526 N CB 0.687 39.167 38.487 -0.010 0.000 1.072 526 N HN 0.301 nan 8.380 nan 0.000 0.519 527 S N -1.693 114.074 115.700 0.111 0.000 2.636 527 S HA 0.331 4.802 4.470 0.001 0.000 0.268 527 S C -0.134 174.489 174.600 0.038 0.000 1.159 527 S CA -0.684 57.553 58.200 0.062 0.000 0.815 527 S CB 1.179 64.403 63.200 0.041 0.000 1.130 527 S HN -0.180 nan 8.310 nan 0.000 0.471 528 E N -0.039 120.161 120.200 0.000 0.000 2.274 528 E HA 0.013 4.364 4.350 0.001 0.000 0.194 528 E C 1.604 178.136 176.600 -0.114 0.000 0.996 528 E CA 0.580 56.952 56.400 -0.046 0.000 0.840 528 E CB -0.335 29.348 29.700 -0.029 0.000 0.772 528 E HN 0.539 nan 8.360 nan 0.000 0.491 529 L N -0.649 120.525 121.223 -0.082 0.000 2.072 529 L HA 0.026 4.367 4.340 0.001 0.000 0.205 529 L C 1.214 177.964 176.870 -0.200 0.000 1.079 529 L CA 2.054 56.830 54.840 -0.106 0.000 0.752 529 L CB -0.266 41.770 42.059 -0.039 0.000 0.906 529 L HN 0.166 nan 8.230 nan 0.000 0.436 530 G N -1.626 107.090 108.800 -0.140 0.000 2.564 530 G HA2 0.110 4.071 3.960 0.001 0.000 0.139 530 G HA3 0.110 4.071 3.960 0.001 0.000 0.139 530 G C -1.330 173.742 174.900 0.288 0.000 1.147 530 G CA -0.226 44.796 45.100 -0.130 0.000 1.031 530 G HN 0.096 nan 8.290 nan 0.000 0.482 531 K N 0.585 121.243 120.400 0.431 0.000 2.397 531 K HA 0.647 4.967 4.320 0.001 0.000 0.253 531 K C -0.011 176.564 176.600 -0.042 0.000 0.932 531 K CA -0.209 56.194 56.287 0.195 0.000 0.795 531 K CB 1.720 34.334 32.500 0.190 0.000 1.159 531 K HN 0.848 nan 8.250 nan 0.000 0.424 532 S N 2.352 117.885 115.700 -0.279 0.000 2.687 532 S HA 0.671 5.142 4.470 0.001 0.000 0.283 532 S C -0.486 173.609 174.600 -0.841 0.000 1.170 532 S CA -0.604 57.383 58.200 -0.355 0.000 1.008 532 S CB 0.633 63.704 63.200 -0.215 0.000 1.026 532 S HN 0.405 nan 8.310 nan 0.000 0.541 533 F N -0.894 118.576 119.950 -0.800 0.000 2.643 533 F HA 0.648 5.175 4.527 0.001 0.000 0.314 533 F C -0.055 175.076 175.800 -1.114 0.000 1.096 533 F CA -0.534 56.810 58.000 -1.093 0.000 0.953 533 F CB 2.691 40.590 39.000 -1.835 0.000 1.345 533 F HN 0.613 nan 8.300 nan 0.000 0.468 534 T N 1.409 115.577 114.554 -0.643 0.000 3.071 534 T HA 0.775 5.125 4.350 0.001 0.000 0.311 534 T C -1.418 173.080 174.700 -0.337 0.000 1.042 534 T CA -0.717 61.090 62.100 -0.487 0.000 1.028 534 T CB 1.603 70.251 68.868 -0.367 0.000 1.068 534 T HN 0.837 nan 8.240 nan 0.000 0.451 535 A N 2.278 124.977 122.820 -0.203 0.000 2.572 535 A HA 0.925 5.246 4.320 0.001 0.000 0.295 535 A C -0.290 177.177 177.584 -0.195 0.000 1.072 535 A CA -0.868 51.103 52.037 -0.111 0.000 0.691 535 A CB 1.536 20.615 19.000 0.132 0.000 1.291 535 A HN 0.911 nan 8.150 nan 0.000 0.404 536 S N -0.241 115.331 115.700 -0.213 0.000 2.664 536 S HA 0.842 5.313 4.470 0.001 0.000 0.304 536 S C -0.696 173.793 174.600 -0.185 0.000 1.099 536 S CA -0.684 57.368 58.200 -0.246 0.000 1.003 536 S CB 1.579 64.645 63.200 -0.222 0.000 1.092 536 S HN 1.169 nan 8.310 nan 0.000 0.525 537 V N 1.901 121.678 119.914 -0.227 0.000 2.531 537 V HA 0.676 4.797 4.120 0.001 0.000 0.301 537 V C 0.354 176.327 176.094 -0.202 0.000 1.034 537 V CA -0.464 61.711 62.300 -0.208 0.000 0.865 537 V CB 1.327 32.990 31.823 -0.267 0.000 0.995 537 V HN 1.221 nan 8.190 nan 0.000 0.424 538 T N -0.560 113.906 114.554 -0.147 0.000 2.841 538 T HA 0.555 4.906 4.350 0.001 0.000 0.276 538 T C -0.002 174.633 174.700 -0.108 0.000 1.003 538 T CA -0.215 61.820 62.100 -0.108 0.000 0.995 538 T CB 1.669 70.506 68.868 -0.052 0.000 1.260 538 T HN 0.684 nan 8.240 nan 0.000 0.581 539 D N -0.322 120.042 120.400 -0.061 0.000 3.068 539 D HA -0.121 4.520 4.640 0.001 0.000 0.218 539 D C -0.285 175.993 176.300 -0.037 0.000 1.145 539 D CA 0.460 54.443 54.000 -0.028 0.000 0.896 539 D CB -1.322 39.477 40.800 -0.001 0.000 1.105 539 D HN 0.528 nan 8.370 nan 0.000 0.423 540 L N 0.272 121.439 121.223 -0.093 0.000 2.379 540 L HA 0.342 4.683 4.340 0.001 0.000 0.269 540 L C 1.081 177.989 176.870 0.062 0.000 1.084 540 L CA -0.462 54.318 54.840 -0.100 0.000 0.802 540 L CB 1.007 42.845 42.059 -0.368 0.000 1.175 540 L HN -0.291 nan 8.230 nan 0.000 0.448 541 K N 2.120 122.662 120.400 0.237 0.000 2.143 541 K HA 0.420 4.740 4.320 0.001 0.000 0.272 541 K C -2.441 174.348 176.600 0.316 0.000 1.001 541 K CA -1.697 54.761 56.287 0.286 0.000 0.915 541 K CB 1.002 33.728 32.500 0.377 0.000 1.047 541 K HN 0.221 nan 8.250 nan 0.000 0.458 542 P HA 0.071 nan 4.420 nan 0.000 0.276 542 P C -0.847 176.348 177.300 -0.176 0.000 1.252 542 P CA -0.207 62.881 63.100 -0.019 0.000 0.802 542 P CB 0.590 32.264 31.700 -0.043 0.000 1.035 543 Q N -1.670 117.935 119.800 -0.325 0.000 2.494 543 Q HA -0.209 4.132 4.340 0.001 0.000 0.266 543 Q C -0.489 175.362 176.000 -0.248 0.000 1.053 543 Q CA 0.899 56.533 55.803 -0.281 0.000 1.029 543 Q CB -1.396 27.244 28.738 -0.164 0.000 1.423 543 Q HN 0.591 nan 8.270 nan 0.000 0.516 544 H N -1.111 117.955 119.070 -0.008 0.000 2.690 544 H HA 0.395 4.952 4.556 0.001 0.000 0.368 544 H C -0.197 175.143 175.328 0.019 0.000 1.150 544 H CA -0.383 55.669 56.048 0.006 0.000 1.174 544 H CB 1.913 31.606 29.762 -0.116 0.000 1.684 544 H HN -0.066 nan 8.280 nan 0.000 0.538 545 T N 2.910 117.526 114.554 0.104 0.000 2.875 545 T HA 0.444 4.794 4.350 0.001 0.000 0.284 545 T C -0.480 174.123 174.700 -0.162 0.000 0.995 545 T CA -0.296 61.873 62.100 0.115 0.000 1.060 545 T CB 0.412 69.347 68.868 0.113 0.000 0.967 545 T HN 0.302 nan 8.240 nan 0.000 0.476 546 Y N 0.598 120.972 120.300 0.123 0.000 2.634 546 Y HA 0.681 5.232 4.550 0.001 0.000 0.340 546 Y C 0.527 176.368 175.900 -0.098 0.000 1.058 546 Y CA -1.346 56.709 58.100 -0.075 0.000 1.081 546 Y CB 1.919 40.256 38.460 -0.205 0.000 1.295 546 Y HN 0.325 nan 8.280 nan 0.000 0.487 547 R N 0.818 121.201 120.500 -0.195 0.000 2.673 547 R HA 0.621 4.962 4.340 0.001 0.000 0.281 547 R C -2.034 174.128 176.300 -0.230 0.000 0.991 547 R CA -0.765 55.301 56.100 -0.056 0.000 0.896 547 R CB 1.903 32.181 30.300 -0.037 0.000 1.201 547 R HN 0.514 nan 8.270 nan 0.000 0.457 548 F N 1.079 121.247 119.950 0.363 0.000 2.611 548 F HA 0.635 5.163 4.527 0.001 0.000 0.324 548 F C 0.127 176.110 175.800 0.305 0.000 1.061 548 F CA -0.887 57.344 58.000 0.386 0.000 0.954 548 F CB 1.896 40.997 39.000 0.168 0.000 1.301 548 F HN 0.400 nan 8.300 nan 0.000 0.482 549 R N 0.673 121.364 120.500 0.319 0.000 2.692 549 R HA 0.697 5.038 4.340 0.001 0.000 0.269 549 R C -2.444 173.748 176.300 -0.180 0.000 1.030 549 R CA -0.888 55.195 56.100 -0.029 0.000 0.882 549 R CB 1.447 31.562 30.300 -0.309 0.000 1.250 549 R HN 0.426 nan 8.270 nan 0.000 0.465 550 I N 2.474 122.859 120.570 -0.309 0.000 2.404 550 I HA 0.394 4.565 4.170 0.001 0.000 0.293 550 I C -0.307 175.654 176.117 -0.260 0.000 0.992 550 I CA -0.985 60.040 61.300 -0.458 0.000 1.149 550 I CB 1.391 38.844 38.000 -0.911 0.000 1.315 550 I HN 0.652 nan 8.210 nan 0.000 0.446 551 L N 5.656 126.769 121.223 -0.183 0.000 2.296 551 L HA 0.767 5.107 4.340 0.001 0.000 0.286 551 L C -0.163 176.691 176.870 -0.028 0.000 1.023 551 L CA -0.335 54.445 54.840 -0.101 0.000 0.812 551 L CB 1.365 43.356 42.059 -0.113 0.000 1.223 551 L HN 0.770 nan 8.230 nan 0.000 0.421 552 A N 5.351 128.148 122.820 -0.038 0.000 2.303 552 A HA 0.686 5.007 4.320 0.001 0.000 0.320 552 A C -0.991 176.367 177.584 -0.377 0.000 1.192 552 A CA -0.509 51.380 52.037 -0.247 0.000 0.821 552 A CB 1.350 20.218 19.000 -0.219 0.000 1.188 552 A HN 0.467 nan 8.150 nan 0.000 0.492 553 V N 3.628 123.269 119.914 -0.455 0.000 2.370 553 V HA 0.338 4.459 4.120 0.001 0.000 0.279 553 V C -0.556 175.281 176.094 -0.428 0.000 1.029 553 V CA -0.376 61.757 62.300 -0.278 0.000 0.870 553 V CB 0.205 31.928 31.823 -0.167 0.000 0.984 553 V HN 0.796 nan 8.190 nan 0.000 0.451 554 Y N 1.922 122.167 120.300 -0.092 0.000 2.418 554 Y HA 0.237 4.788 4.550 0.001 0.000 0.327 554 Y C 2.018 177.871 175.900 -0.079 0.000 1.309 554 Y CA 0.000 58.048 58.100 -0.088 0.000 1.423 554 Y CB 0.680 39.110 38.460 -0.050 0.000 1.423 554 Y HN 0.674 nan 8.280 nan 0.000 0.532 555 S N 0.103 115.854 115.700 0.086 0.000 2.399 555 S HA -0.221 4.250 4.470 0.001 0.000 0.231 555 S C 1.261 175.881 174.600 0.034 0.000 1.022 555 S CA 1.446 59.660 58.200 0.023 0.000 0.983 555 S CB -0.604 62.600 63.200 0.007 0.000 0.803 555 S HN 0.827 nan 8.310 nan 0.000 0.480 556 N N 1.663 120.399 118.700 0.061 0.000 2.449 556 N HA -0.039 4.702 4.740 0.001 0.000 0.191 556 N C 0.472 176.003 175.510 0.035 0.000 1.161 556 N CA 0.894 53.964 53.050 0.034 0.000 0.863 556 N CB -0.841 37.658 38.487 0.019 0.000 0.980 556 N HN 0.494 nan 8.380 nan 0.000 0.458 557 N N -0.639 118.093 118.700 0.052 0.000 2.984 557 N HA -0.175 4.565 4.740 0.001 0.000 0.227 557 N C -1.338 174.209 175.510 0.062 0.000 0.903 557 N CA 1.111 54.185 53.050 0.040 0.000 0.995 557 N CB -1.523 36.973 38.487 0.015 0.000 1.065 557 N HN 0.337 nan 8.380 nan 0.000 0.585 558 D N 0.539 120.996 120.400 0.094 0.000 2.354 558 D HA 0.193 4.834 4.640 0.001 0.000 0.238 558 D C 0.232 176.640 176.300 0.180 0.000 1.250 558 D CA 0.483 54.535 54.000 0.087 0.000 0.911 558 D CB 0.161 40.966 40.800 0.008 0.000 1.163 558 D HN 0.353 nan 8.370 nan 0.000 0.456 559 N N 0.468 119.242 118.700 0.124 0.000 2.258 559 N HA 0.322 5.063 4.740 0.001 0.000 0.299 559 N C -0.721 174.872 175.510 0.138 0.000 1.047 559 N CA -0.595 52.533 53.050 0.130 0.000 0.814 559 N CB 2.155 40.661 38.487 0.032 0.000 1.413 559 N HN 0.061 nan 8.380 nan 0.000 0.478 560 K N 1.882 122.413 120.400 0.218 0.000 2.482 560 K HA 0.308 4.628 4.320 0.001 0.000 0.251 560 K C -1.397 175.257 176.600 0.089 0.000 0.936 560 K CA -0.647 55.736 56.287 0.161 0.000 0.791 560 K CB 2.219 34.868 32.500 0.249 0.000 1.213 560 K HN 0.481 nan 8.250 nan 0.000 0.428 561 E N 0.990 121.192 120.200 0.002 0.000 2.179 561 E HA 0.183 4.533 4.350 0.001 0.000 0.275 561 E C -0.222 176.355 176.600 -0.038 0.000 0.945 561 E CA -0.551 55.806 56.400 -0.072 0.000 0.792 561 E CB 1.533 31.123 29.700 -0.184 0.000 1.125 561 E HN 0.563 nan 8.360 nan 0.000 0.397 562 S N 2.703 118.374 115.700 -0.049 0.000 2.606 562 S HA 0.218 4.689 4.470 0.001 0.000 0.257 562 S C 0.462 175.049 174.600 -0.022 0.000 1.327 562 S CA -0.834 57.364 58.200 -0.003 0.000 0.984 562 S CB 0.384 63.568 63.200 -0.027 0.000 0.941 562 S HN 0.400 nan 8.310 nan 0.000 0.576 563 N N 1.330 120.046 118.700 0.027 0.000 2.399 563 N HA 0.211 4.952 4.740 0.001 0.000 0.250 563 N C 0.267 175.812 175.510 0.058 0.000 1.272 563 N CA 0.191 53.265 53.050 0.040 0.000 0.928 563 N CB 0.546 39.073 38.487 0.066 0.000 1.158 563 N HN 0.903 nan 8.380 nan 0.000 0.463 564 T N -2.314 112.303 114.554 0.104 0.000 2.868 564 T HA 0.264 4.614 4.350 0.001 0.000 0.292 564 T C 0.759 175.578 174.700 0.198 0.000 1.028 564 T CA -0.880 61.336 62.100 0.194 0.000 1.059 564 T CB 0.426 69.485 68.868 0.317 0.000 0.991 564 T HN 0.458 nan 8.240 nan 0.000 0.531 565 S N 1.438 117.292 115.700 0.256 0.000 2.624 565 S HA 0.591 5.062 4.470 0.001 0.000 0.263 565 S C 0.691 175.434 174.600 0.238 0.000 1.287 565 S CA -0.649 57.699 58.200 0.246 0.000 0.990 565 S CB 0.066 63.463 63.200 0.328 0.000 0.950 565 S HN 1.303 nan 8.310 nan 0.000 0.561 566 A N 1.318 124.270 122.820 0.220 0.000 2.409 566 A HA 0.304 4.625 4.320 0.001 0.000 0.246 566 A C 0.459 178.198 177.584 0.258 0.000 1.099 566 A CA -0.344 51.816 52.037 0.206 0.000 0.789 566 A CB -0.253 18.863 19.000 0.193 0.000 1.053 566 A HN 0.864 nan 8.150 nan 0.000 0.503 567 K N -0.618 119.912 120.400 0.216 0.000 2.382 567 K HA 0.291 4.611 4.320 0.001 0.000 0.275 567 K C -1.248 175.565 176.600 0.355 0.000 1.009 567 K CA 0.580 57.005 56.287 0.230 0.000 0.970 567 K CB 0.417 33.000 32.500 0.138 0.000 0.934 567 K HN 0.480 nan 8.250 nan 0.000 0.479 568 F N 3.653 123.758 119.950 0.258 0.000 2.499 568 F HA 0.179 4.707 4.527 0.001 0.000 0.333 568 F C -1.195 174.815 175.800 0.349 0.000 1.138 568 F CA -1.092 57.091 58.000 0.305 0.000 0.945 568 F CB 0.798 40.026 39.000 0.382 0.000 1.181 568 F HN 0.415 nan 8.300 nan 0.000 0.435 569 Y N 7.497 127.526 120.300 -0.452 0.000 2.404 569 Y HA 0.441 4.992 4.550 0.001 0.000 0.344 569 Y C -0.866 174.756 175.900 -0.463 0.000 0.995 569 Y CA -0.971 56.947 58.100 -0.303 0.000 1.201 569 Y CB 0.901 39.224 38.460 -0.228 0.000 1.151 569 Y HN 0.591 nan 8.280 nan 0.000 0.517 570 L N 7.307 128.232 121.223 -0.497 0.000 2.462 570 L HA 0.241 4.582 4.340 0.001 0.000 0.283 570 L C -0.123 176.337 176.870 -0.684 0.000 1.166 570 L CA 0.301 54.937 54.840 -0.340 0.000 0.964 570 L CB -0.150 41.941 42.059 0.053 0.000 1.294 570 L HN 0.768 nan 8.230 nan 0.000 0.449 571 Q N 6.732 126.170 119.800 -0.603 0.000 2.314 571 Q HA 0.369 4.710 4.340 0.001 0.000 0.258 571 Q C -2.215 173.679 176.000 -0.177 0.000 0.954 571 Q CA -1.693 53.861 55.803 -0.415 0.000 0.890 571 Q CB 0.967 29.638 28.738 -0.111 0.000 1.210 571 Q HN 0.450 nan 8.270 nan 0.000 0.410 572 P HA -0.032 nan 4.420 nan 0.000 0.269 572 P C 0.139 177.424 177.300 -0.026 0.000 1.209 572 P CA 0.261 63.328 63.100 -0.055 0.000 0.776 572 P CB 0.905 32.585 31.700 -0.033 0.000 0.876 573 G N 2.679 111.470 108.800 -0.016 0.000 2.514 573 G HA2 -0.195 3.766 3.960 0.001 0.000 0.217 573 G HA3 -0.195 3.766 3.960 0.001 0.000 0.217 573 G C 0.694 175.592 174.900 -0.003 0.000 1.198 573 G CA 0.823 45.919 45.100 -0.007 0.000 0.780 573 G HN 0.855 nan 8.290 nan 0.000 0.565 574 A N -0.520 122.299 122.820 -0.002 0.000 2.624 574 A HA 0.406 4.727 4.320 0.001 0.000 0.231 574 A C 1.582 179.167 177.584 0.003 0.000 1.034 574 A CA 1.290 53.327 52.037 0.001 0.000 0.754 574 A CB -0.506 18.495 19.000 0.002 0.000 0.953 574 A HN 2.404 nan 8.150 nan 0.000 0.509 575 A N 0.957 123.779 122.820 0.002 0.000 3.095 575 A HA -0.089 4.231 4.320 0.001 0.000 0.248 575 A C -0.035 177.551 177.584 0.003 0.000 1.369 575 A CA 1.084 53.123 52.037 0.003 0.000 0.843 575 A CB -2.438 16.566 19.000 0.006 0.000 1.064 575 A HN 1.266 nan 8.150 nan 0.000 0.636 576 L N 0.351 121.574 121.223 0.001 0.000 2.386 576 L HA 0.450 4.790 4.340 0.001 0.000 0.271 576 L C -0.550 176.316 176.870 -0.006 0.000 0.993 576 L CA -1.191 53.648 54.840 -0.001 0.000 0.819 576 L CB 1.654 43.714 42.059 0.001 0.000 1.294 576 L HN 0.236 nan 8.230 nan 0.000 0.414 577 D N 3.432 123.827 120.400 -0.009 0.000 2.450 577 D HA 0.123 4.763 4.640 0.001 0.000 0.247 577 D C -2.106 174.181 176.300 -0.022 0.000 1.162 577 D CA -0.639 53.352 54.000 -0.015 0.000 0.879 577 D CB 0.480 41.269 40.800 -0.018 0.000 1.163 577 D HN 0.183 nan 8.370 nan 0.000 0.472 578 P HA 0.036 nan 4.420 nan 0.000 0.265 578 P C 0.107 177.384 177.300 -0.039 0.000 1.222 578 P CA -0.113 62.971 63.100 -0.027 0.000 0.767 578 P CB 0.418 32.106 31.700 -0.019 0.000 0.801 579 M N 5.327 124.896 119.600 -0.053 0.000 2.241 579 M HA 0.235 4.716 4.480 0.001 0.000 0.335 579 M C -2.080 174.184 176.300 -0.059 0.000 1.122 579 M CA -2.584 52.672 55.300 -0.074 0.000 1.164 579 M CB -0.380 32.164 32.600 -0.095 0.000 1.459 579 M HN 0.091 nan 8.290 nan 0.000 0.461 580 P HA 0.124 nan 4.420 nan 0.000 0.271 580 P C -0.794 176.507 177.300 0.001 0.000 1.226 580 P CA -0.234 62.857 63.100 -0.015 0.000 0.765 580 P CB 0.264 31.963 31.700 -0.002 0.000 0.835 581 V N 6.927 126.849 119.914 0.013 0.000 2.385 581 V HA 0.247 4.368 4.120 0.001 0.000 0.269 581 V C -1.865 174.261 176.094 0.053 0.000 1.043 581 V CA -1.721 60.587 62.300 0.015 0.000 0.906 581 V CB 0.668 32.496 31.823 0.009 0.000 0.995 581 V HN 0.537 nan 8.190 nan 0.000 0.467 582 P HA 0.312 nan 4.420 nan 0.000 0.274 582 P C -0.715 176.637 177.300 0.086 0.000 1.237 582 P CA -0.522 62.628 63.100 0.082 0.000 0.793 582 P CB 0.704 32.355 31.700 -0.081 0.000 0.977 583 E N 1.001 121.285 120.200 0.139 0.000 2.028 583 E HA 0.252 4.603 4.350 0.001 0.000 0.266 583 E C -0.738 175.960 176.600 0.163 0.000 0.962 583 E CA -0.600 55.873 56.400 0.122 0.000 0.784 583 E CB -0.071 29.693 29.700 0.106 0.000 1.114 583 E HN 0.238 nan 8.360 nan 0.000 0.414 584 L N 4.701 126.006 121.223 0.138 0.000 2.638 584 L HA 0.022 4.363 4.340 0.001 0.000 0.273 584 L C -0.049 176.908 176.870 0.145 0.000 1.147 584 L CA 0.802 55.740 54.840 0.164 0.000 0.941 584 L CB -0.234 41.897 42.059 0.120 0.000 1.251 584 L HN 0.705 nan 8.230 nan 0.000 0.479 585 L N 2.336 123.658 121.223 0.165 0.000 2.046 585 L HA 0.259 4.599 4.340 0.001 0.000 0.203 585 L C 0.349 177.277 176.870 0.096 0.000 1.111 585 L CA 0.426 55.332 54.840 0.110 0.000 0.769 585 L CB -0.132 41.981 42.059 0.089 0.000 0.914 585 L HN 0.561 nan 8.230 nan 0.000 0.448 586 E N -0.705 119.567 120.200 0.121 0.000 2.372 586 E HA 0.339 4.690 4.350 0.001 0.000 0.279 586 E C -1.204 175.477 176.600 0.135 0.000 0.946 586 E CA -0.568 55.890 56.400 0.095 0.000 0.769 586 E CB 1.497 31.224 29.700 0.045 0.000 1.230 586 E HN -0.030 nan 8.360 nan 0.000 0.442 587 I N 3.138 123.720 120.570 0.019 0.000 2.406 587 I HA 0.096 4.267 4.170 0.001 0.000 0.293 587 I C 0.525 176.647 176.117 0.009 0.000 1.101 587 I CA 0.240 61.487 61.300 -0.088 0.000 1.334 587 I CB 0.114 38.006 38.000 -0.180 0.000 1.421 587 I HN 0.593 nan 8.210 nan 0.000 0.513 588 E N 7.281 127.526 120.200 0.075 0.000 2.003 588 E HA 0.079 4.429 4.350 0.001 0.000 0.279 588 E C -0.305 176.340 176.600 0.074 0.000 1.132 588 E CA -0.371 56.106 56.400 0.129 0.000 0.888 588 E CB 0.350 30.226 29.700 0.294 0.000 1.056 588 E HN 0.468 nan 8.360 nan 0.000 0.399 589 E N 4.678 124.907 120.200 0.048 0.000 1.896 589 E HA -0.116 4.235 4.350 0.001 0.000 0.276 589 E C -0.045 176.591 176.600 0.060 0.000 1.171 589 E CA -0.072 56.353 56.400 0.042 0.000 1.118 589 E CB -0.046 29.672 29.700 0.030 0.000 1.077 589 E HN 0.649 nan 8.360 nan 0.000 0.452 590 Y N 2.700 122.977 120.300 -0.039 0.000 2.373 590 Y HA -0.181 4.369 4.550 0.001 0.000 0.293 590 Y C 0.709 176.587 175.900 -0.037 0.000 1.129 590 Y CA 1.162 59.239 58.100 -0.038 0.000 1.226 590 Y CB 0.538 38.962 38.460 -0.059 0.000 1.000 590 Y HN 0.358 nan 8.280 nan 0.000 0.549 591 S N -2.064 113.584 115.700 -0.087 0.000 2.636 591 S HA 0.225 4.696 4.470 0.001 0.000 0.266 591 S C 0.022 174.594 174.600 -0.047 0.000 1.147 591 S CA -0.546 57.555 58.200 -0.165 0.000 0.815 591 S CB 0.990 64.071 63.200 -0.199 0.000 1.119 591 S HN 0.057 nan 8.310 nan 0.000 0.470 592 E N 0.988 121.156 120.200 -0.053 0.000 2.333 592 E HA 0.033 4.383 4.350 0.001 0.000 0.198 592 E C 1.352 177.956 176.600 0.007 0.000 1.007 592 E CA 1.729 58.119 56.400 -0.016 0.000 0.845 592 E CB -0.285 29.401 29.700 -0.023 0.000 0.766 592 E HN 0.823 nan 8.360 nan 0.000 0.507 593 T N -4.114 110.443 114.554 0.006 0.000 3.130 593 T HA 0.671 5.022 4.350 0.001 0.000 0.288 593 T C 0.304 174.994 174.700 -0.017 0.000 0.936 593 T CA -0.048 62.054 62.100 0.004 0.000 0.897 593 T CB 0.599 69.467 68.868 0.000 0.000 1.178 593 T HN 0.107 nan 8.240 nan 0.000 0.543 594 A N 0.271 123.100 122.820 0.015 0.000 2.569 594 A HA 0.937 5.258 4.320 0.001 0.000 0.290 594 A C -1.536 176.058 177.584 0.017 0.000 1.136 594 A CA -0.839 51.193 52.037 -0.010 0.000 0.710 594 A CB 2.097 21.124 19.000 0.046 0.000 1.303 594 A HN 0.606 nan 8.150 nan 0.000 0.413 595 V N -0.123 119.742 119.914 -0.082 0.000 3.147 595 V HA 0.690 4.810 4.120 0.001 0.000 0.306 595 V C -1.480 174.487 176.094 -0.212 0.000 1.209 595 V CA -0.399 61.840 62.300 -0.102 0.000 1.023 595 V CB 2.354 34.080 31.823 -0.161 0.000 1.059 595 V HN 1.008 nan 8.190 nan 0.000 0.435 596 V N 5.464 125.252 119.914 -0.210 0.000 2.604 596 V HA 0.554 4.675 4.120 0.001 0.000 0.305 596 V C -0.414 175.459 176.094 -0.368 0.000 1.043 596 V CA -0.638 61.471 62.300 -0.319 0.000 0.888 596 V CB 1.806 33.414 31.823 -0.360 0.000 0.995 596 V HN 0.695 nan 8.190 nan 0.000 0.429 597 L N 4.247 125.302 121.223 -0.280 0.000 2.307 597 L HA 0.612 4.952 4.340 0.001 0.000 0.282 597 L C -0.746 176.012 176.870 -0.186 0.000 1.051 597 L CA -0.484 54.303 54.840 -0.087 0.000 0.804 597 L CB 1.115 43.308 42.059 0.222 0.000 1.197 597 L HN 0.704 nan 8.230 nan 0.000 0.431 598 H N 1.247 120.412 119.070 0.158 0.000 2.600 598 H HA 0.579 5.136 4.556 0.001 0.000 0.357 598 H C -1.113 174.310 175.328 0.158 0.000 1.106 598 H CA -0.499 55.537 56.048 -0.020 0.000 1.193 598 H CB 1.686 31.401 29.762 -0.079 0.000 1.594 598 H HN 0.608 nan 8.280 nan 0.000 0.526 599 W N 1.041 122.359 121.300 0.030 0.000 3.005 599 W HA 0.758 5.418 4.660 0.001 0.000 0.343 599 W C -1.600 174.904 176.519 -0.026 0.000 1.243 599 W CA -0.870 56.461 57.345 -0.022 0.000 1.186 599 W CB 1.113 30.514 29.460 -0.098 0.000 1.453 599 W HN 0.606 nan 8.180 nan 0.000 0.575 600 S N 0.098 115.917 115.700 0.197 0.000 2.671 600 S HA 0.821 5.292 4.470 0.001 0.000 0.277 600 S C -1.556 173.172 174.600 0.213 0.000 1.165 600 S CA -0.836 57.434 58.200 0.115 0.000 0.822 600 S CB 0.801 64.028 63.200 0.044 0.000 1.150 600 S HN 0.593 nan 8.310 nan 0.000 0.479 601 L N 1.545 122.871 121.223 0.172 0.000 2.303 601 L HA 0.818 5.158 4.340 0.001 0.000 0.266 601 L C 0.569 177.502 176.870 0.106 0.000 1.011 601 L CA -1.120 53.816 54.840 0.160 0.000 0.818 601 L CB 1.526 43.695 42.059 0.184 0.000 1.326 601 L HN 0.797 nan 8.230 nan 0.000 0.435 609 L N 1.140 122.224 121.223 -0.232 0.000 2.591 609 L HA 0.308 4.649 4.340 0.001 0.000 0.228 609 L C 0.336 176.966 176.870 -0.401 0.000 1.133 609 L CA 0.464 55.174 54.840 -0.217 0.000 0.880 609 L CB 0.097 42.071 42.059 -0.142 0.000 1.033 609 L HN 0.366 nan 8.230 nan 0.000 0.450 610 I N -0.972 119.222 120.570 -0.626 0.000 2.428 610 I HA 0.129 4.300 4.170 0.001 0.000 0.296 610 I C 0.988 176.321 176.117 -1.306 0.000 0.985 610 I CA -0.078 60.705 61.300 -0.862 0.000 1.260 610 I CB 1.882 39.435 38.000 -0.745 0.000 1.389 610 I HN -0.143 nan 8.210 nan 0.000 0.484 611 T N 2.444 116.318 114.554 -1.133 0.000 2.990 611 T HA 0.385 4.736 4.350 0.001 0.000 0.249 611 T C 0.523 174.681 174.700 -0.903 0.000 1.039 611 T CA 0.279 61.847 62.100 -0.888 0.000 1.036 611 T CB 0.726 69.180 68.868 -0.689 0.000 0.994 611 T HN 0.935 nan 8.240 nan 0.000 0.489 612 G N -0.130 107.800 108.800 -1.451 0.000 2.399 612 G HA2 0.474 4.435 3.960 0.001 0.000 0.256 612 G HA3 0.474 4.435 3.960 0.001 0.000 0.256 612 G C -2.337 171.762 174.900 -1.335 0.000 1.236 612 G CA -0.897 43.561 45.100 -1.070 0.000 0.914 612 G HN 0.161 nan 8.290 nan 0.000 0.482 613 Y N -1.224 118.896 120.300 -0.301 0.000 2.588 613 Y HA 0.678 5.228 4.550 0.001 0.000 0.343 613 Y C -1.110 174.718 175.900 -0.121 0.000 1.065 613 Y CA -0.878 57.087 58.100 -0.226 0.000 1.038 613 Y CB 2.202 40.442 38.460 -0.367 0.000 1.297 613 Y HN 0.540 nan 8.280 nan 0.000 0.467 614 Y N 0.997 121.458 120.300 0.268 0.000 2.328 614 Y HA 0.698 5.248 4.550 0.001 0.000 0.337 614 Y C 0.042 176.055 175.900 0.187 0.000 0.966 614 Y CA -1.191 56.975 58.100 0.110 0.000 1.136 614 Y CB 1.552 40.065 38.460 0.089 0.000 1.170 614 Y HN 0.682 nan 8.280 nan 0.000 0.470 615 A N 4.322 127.275 122.820 0.220 0.000 2.301 615 A HA 0.643 4.964 4.320 0.001 0.000 0.312 615 A C -1.597 176.195 177.584 0.347 0.000 1.182 615 A CA -0.433 51.778 52.037 0.290 0.000 0.826 615 A CB 0.238 19.372 19.000 0.222 0.000 1.134 615 A HN 0.813 nan 8.150 nan 0.000 0.501 616 Y N 1.385 121.776 120.300 0.151 0.000 2.341 616 Y HA 0.539 5.089 4.550 0.001 0.000 0.338 616 Y C -0.337 175.669 175.900 0.175 0.000 0.965 616 Y CA -0.521 57.589 58.100 0.016 0.000 1.108 616 Y CB 1.762 39.986 38.460 -0.395 0.000 1.180 616 Y HN 0.783 nan 8.280 nan 0.000 0.458 617 Y N 0.884 121.378 120.300 0.323 0.000 2.597 617 Y HA 0.887 5.438 4.550 0.001 0.000 0.340 617 Y C -1.262 174.787 175.900 0.247 0.000 1.097 617 Y CA -1.863 56.294 58.100 0.096 0.000 1.037 617 Y CB 1.811 40.041 38.460 -0.382 0.000 1.305 617 Y HN 0.674 nan 8.280 nan 0.000 0.463 618 R N -0.163 120.513 120.500 0.293 0.000 2.753 618 R HA 0.486 4.827 4.340 0.001 0.000 0.272 618 R C -3.654 172.722 176.300 0.126 0.000 1.034 618 R CA -2.038 54.209 56.100 0.244 0.000 0.869 618 R CB 1.247 31.512 30.300 -0.058 0.000 1.264 618 R HN 0.377 nan 8.270 nan 0.000 0.481 619 P HA 0.087 nan 4.420 nan 0.000 0.267 619 P C 0.100 177.249 177.300 -0.251 0.000 1.209 619 P CA 0.146 62.924 63.100 -0.536 0.000 0.763 619 P CB 1.147 32.589 31.700 -0.430 0.000 0.816 620 S N 1.658 117.236 115.700 -0.204 0.000 2.400 620 S HA -0.167 4.304 4.470 0.001 0.000 0.234 620 S C 1.044 175.587 174.600 -0.094 0.000 1.049 620 S CA 1.742 59.889 58.200 -0.089 0.000 1.039 620 S CB -0.730 62.449 63.200 -0.036 0.000 0.856 620 S HN 0.651 nan 8.310 nan 0.000 0.465 621 S N 1.621 117.249 115.700 -0.120 0.000 3.940 621 S HA 0.505 4.975 4.470 0.001 0.000 0.210 621 S C -0.163 174.380 174.600 -0.094 0.000 1.419 621 S CA -0.302 57.843 58.200 -0.092 0.000 0.912 621 S CB -0.252 62.897 63.200 -0.085 0.000 1.489 621 S HN 0.413 nan 8.310 nan 0.000 0.469 622 S N -0.070 115.573 115.700 -0.095 0.000 2.188 622 S HA 0.502 4.973 4.470 0.001 0.000 0.261 622 S C -0.091 174.435 174.600 -0.124 0.000 0.745 622 S CA -0.553 57.592 58.200 -0.091 0.000 0.907 622 S CB -0.556 62.597 63.200 -0.078 0.000 1.276 622 S HN 1.091 nan 8.310 nan 0.000 0.393 623 A N 2.863 125.620 122.820 -0.105 0.000 2.245 623 A HA 0.945 5.265 4.320 0.001 0.000 0.279 623 A C 1.542 179.040 177.584 -0.144 0.000 1.290 623 A CA 0.814 52.776 52.037 -0.125 0.000 0.819 623 A CB -1.040 17.913 19.000 -0.077 0.000 1.173 623 A HN 2.812 nan 8.150 nan 0.000 0.508 624 G N -1.398 107.324 108.800 -0.130 0.000 2.513 624 G HA2 0.043 4.004 3.960 0.001 0.000 0.227 624 G HA3 0.043 4.004 3.960 0.001 0.000 0.227 624 G C -0.210 174.602 174.900 -0.148 0.000 1.176 624 G CA 0.484 45.514 45.100 -0.116 0.000 0.967 624 G HN 1.207 nan 8.290 nan 0.000 0.587 625 E N -0.141 119.971 120.200 -0.146 0.000 2.231 625 E HA 0.677 5.027 4.350 0.001 0.000 0.277 625 E C -0.867 175.629 176.600 -0.173 0.000 0.999 625 E CA -0.595 55.732 56.400 -0.121 0.000 0.827 625 E CB 0.644 30.267 29.700 -0.128 0.000 1.101 625 E HN 0.433 nan 8.360 nan 0.000 0.393 626 Y N 2.556 122.812 120.300 -0.074 0.000 2.320 626 Y HA 0.323 4.873 4.550 0.001 0.000 0.324 626 Y C -0.081 175.687 175.900 -0.219 0.000 1.190 626 Y CA -0.405 57.663 58.100 -0.054 0.000 1.215 626 Y CB 0.660 39.157 38.460 0.061 0.000 1.221 626 Y HN 0.436 nan 8.280 nan 0.000 0.486 627 F N 1.901 121.660 119.950 -0.318 0.000 2.418 627 F HA 0.370 4.898 4.527 0.001 0.000 0.341 627 F C 0.081 175.547 175.800 -0.556 0.000 1.120 627 F CA -0.407 57.277 58.000 -0.527 0.000 1.232 627 F CB 0.659 39.077 39.000 -0.970 0.000 1.175 627 F HN 0.273 nan 8.300 nan 0.000 0.569 628 K N 1.195 121.442 120.400 -0.255 0.000 2.340 628 K HA 0.894 5.214 4.320 0.001 0.000 0.244 628 K C -1.330 175.204 176.600 -0.110 0.000 0.973 628 K CA -0.836 55.270 56.287 -0.301 0.000 0.828 628 K CB 2.217 34.416 32.500 -0.501 0.000 1.226 628 K HN 0.640 nan 8.250 nan 0.000 0.437 629 A N 0.772 123.558 122.820 -0.057 0.000 2.517 629 A HA 0.589 4.910 4.320 0.001 0.000 0.297 629 A C -1.158 176.371 177.584 -0.091 0.000 1.050 629 A CA -0.701 51.328 52.037 -0.015 0.000 0.694 629 A CB 1.388 20.527 19.000 0.232 0.000 1.277 629 A HN 0.510 nan 8.150 nan 0.000 0.400 630 T N 2.180 116.665 114.554 -0.114 0.000 2.867 630 T HA 0.607 4.958 4.350 0.001 0.000 0.282 630 T C -0.233 174.333 174.700 -0.224 0.000 1.000 630 T CA 0.054 62.132 62.100 -0.036 0.000 1.042 630 T CB 0.507 69.397 68.868 0.037 0.000 0.973 630 T HN 0.420 nan 8.240 nan 0.000 0.465 631 I N 2.656 123.130 120.570 -0.160 0.000 2.382 631 I HA 0.332 4.503 4.170 0.001 0.000 0.285 631 I C 0.038 176.183 176.117 0.047 0.000 1.007 631 I CA -0.750 60.455 61.300 -0.158 0.000 1.142 631 I CB 1.706 39.620 38.000 -0.142 0.000 1.289 631 I HN 0.497 nan 8.210 nan 0.000 0.453 632 E N 4.686 124.919 120.200 0.054 0.000 2.227 632 E HA 0.648 4.999 4.350 0.001 0.000 0.282 632 E C -0.076 176.558 176.600 0.057 0.000 1.015 632 E CA 0.072 56.503 56.400 0.052 0.000 0.823 632 E CB 1.318 31.055 29.700 0.062 0.000 1.081 632 E HN 0.785 nan 8.360 nan 0.000 0.396 633 G N 2.545 111.347 108.800 0.004 0.000 3.225 633 G HA2 0.063 4.024 3.960 0.001 0.000 0.686 633 G HA3 0.063 4.024 3.960 0.001 0.000 0.686 633 G C 0.457 175.398 174.900 0.067 0.000 1.105 633 G CA -0.299 44.835 45.100 0.056 0.000 0.831 633 G HN 0.689 nan 8.290 nan 0.000 0.578 634 A N 1.874 124.763 122.820 0.114 0.000 2.019 634 A HA 0.024 4.344 4.320 0.001 0.000 0.219 634 A C 1.406 178.988 177.584 -0.003 0.000 1.164 634 A CA 1.907 53.933 52.037 -0.017 0.000 0.644 634 A CB -0.248 18.936 19.000 0.306 0.000 0.805 634 A HN 0.899 nan 8.150 nan 0.000 0.449 635 H N -0.479 118.688 119.070 0.162 0.000 2.550 635 H HA 0.494 5.051 4.556 0.001 0.000 0.304 635 H C 0.359 175.759 175.328 0.120 0.000 1.086 635 H CA 0.216 56.351 56.048 0.145 0.000 1.089 635 H CB -0.487 29.300 29.762 0.041 0.000 1.528 635 H HN 0.464 nan 8.280 nan 0.000 0.539 636 A N 1.039 124.051 122.820 0.320 0.000 2.363 636 A HA 0.367 4.687 4.320 0.001 0.000 0.270 636 A C 1.052 178.626 177.584 -0.016 0.000 1.121 636 A CA -0.384 51.773 52.037 0.200 0.000 0.800 636 A CB 0.695 19.905 19.000 0.350 0.000 1.052 636 A HN 0.288 nan 8.150 nan 0.000 0.493 637 R N 0.654 120.843 120.500 -0.519 0.000 2.535 637 R HA 0.197 4.537 4.340 0.001 0.000 0.323 637 R C -0.386 174.816 176.300 -1.831 0.000 0.979 637 R CA 0.752 56.042 56.100 -1.349 0.000 1.120 637 R CB 0.130 30.031 30.300 -0.665 0.000 1.306 637 R HN 0.903 nan 8.270 nan 0.000 0.540 638 S N -0.898 114.061 115.700 -1.234 0.000 2.565 638 S HA 0.682 5.153 4.470 0.001 0.000 0.269 638 S C -1.276 173.363 174.600 0.065 0.000 1.153 638 S CA -0.835 56.986 58.200 -0.631 0.000 0.835 638 S CB 2.242 65.188 63.200 -0.424 0.000 1.122 638 S HN 0.066 nan 8.310 nan 0.000 0.462 639 F N 0.905 120.854 119.950 -0.003 0.000 2.639 639 F HA 0.550 5.078 4.527 0.001 0.000 0.320 639 F C -1.093 174.658 175.800 -0.080 0.000 1.128 639 F CA -0.536 57.493 58.000 0.049 0.000 1.037 639 F CB 1.634 40.763 39.000 0.215 0.000 1.288 639 F HN 0.884 nan 8.300 nan 0.000 0.463 640 K N 7.065 126.993 120.400 -0.787 0.000 2.276 640 K HA 0.559 4.880 4.320 0.001 0.000 0.285 640 K C -1.062 174.994 176.600 -0.907 0.000 1.062 640 K CA -0.358 55.508 56.287 -0.701 0.000 0.918 640 K CB 0.606 32.764 32.500 -0.570 0.000 1.055 640 K HN 0.723 nan 8.250 nan 0.000 0.477 641 I N 4.177 124.420 120.570 -0.545 0.000 2.330 641 I HA 0.344 4.515 4.170 0.001 0.000 0.286 641 I C -0.445 175.439 176.117 -0.388 0.000 1.025 641 I CA -0.337 60.686 61.300 -0.463 0.000 1.197 641 I CB 1.453 39.205 38.000 -0.413 0.000 1.358 641 I HN 0.673 nan 8.210 nan 0.000 0.467 642 A N 8.080 130.709 122.820 -0.319 0.000 2.574 642 A HA 0.868 5.188 4.320 0.001 0.000 0.297 642 A C -2.834 174.660 177.584 -0.150 0.000 1.062 642 A CA -1.043 50.864 52.037 -0.217 0.000 0.686 642 A CB 1.538 20.440 19.000 -0.164 0.000 1.285 642 A HN 0.429 nan 8.150 nan 0.000 0.403 643 P HA 0.713 nan 4.420 nan 0.000 0.286 643 P C -1.161 176.060 177.300 -0.132 0.000 1.261 643 P CA -0.271 62.773 63.100 -0.093 0.000 0.821 643 P CB 1.053 32.730 31.700 -0.039 0.000 1.013 644 L N 1.499 122.646 121.223 -0.126 0.000 2.388 644 L HA 0.355 4.695 4.340 0.001 0.000 0.264 644 L C 0.354 177.253 176.870 0.049 0.000 0.998 644 L CA -1.206 53.556 54.840 -0.131 0.000 0.817 644 L CB 1.938 43.788 42.059 -0.348 0.000 1.338 644 L HN 0.253 nan 8.230 nan 0.000 0.414 645 E N 1.252 121.561 120.200 0.182 0.000 2.413 645 E HA 0.105 4.455 4.350 0.001 0.000 0.263 645 E C -0.254 176.425 176.600 0.132 0.000 1.015 645 E CA -0.005 56.479 56.400 0.139 0.000 0.916 645 E CB 0.369 30.144 29.700 0.125 0.000 0.947 645 E HN 0.442 nan 8.360 nan 0.000 0.440 646 T N 1.325 115.923 114.554 0.073 0.000 2.903 646 T HA 0.234 4.584 4.350 0.001 0.000 0.314 646 T C 0.864 175.596 174.700 0.053 0.000 1.078 646 T CA 0.450 62.584 62.100 0.056 0.000 1.114 646 T CB 0.481 69.366 68.868 0.029 0.000 0.987 646 T HN 0.562 nan 8.240 nan 0.000 0.548 647 A N 1.974 124.823 122.820 0.049 0.000 2.744 647 A HA -0.167 4.154 4.320 0.001 0.000 0.300 647 A C 0.691 178.297 177.584 0.037 0.000 1.512 647 A CA 1.163 53.223 52.037 0.038 0.000 0.851 647 A CB -2.279 16.733 19.000 0.020 0.000 0.987 647 A HN 0.780 nan 8.150 nan 0.000 0.507 648 T N -0.307 114.287 114.554 0.067 0.000 2.829 648 T HA 0.607 4.958 4.350 0.001 0.000 0.280 648 T C -0.158 174.563 174.700 0.036 0.000 0.999 648 T CA -0.141 61.965 62.100 0.010 0.000 0.983 648 T CB 1.433 70.287 68.868 -0.023 0.000 0.968 648 T HN 0.557 nan 8.240 nan 0.000 0.446 649 M N 3.730 123.287 119.600 -0.072 0.000 2.144 649 M HA 0.518 4.998 4.480 0.001 0.000 0.356 649 M C -1.799 174.409 176.300 -0.154 0.000 1.217 649 M CA -0.219 55.083 55.300 0.003 0.000 1.087 649 M CB 0.099 32.704 32.600 0.008 0.000 1.609 649 M HN 0.572 nan 8.290 nan 0.000 0.467 650 Y N 1.645 122.026 120.300 0.135 0.000 2.621 650 Y HA 0.585 5.135 4.550 0.001 0.000 0.334 650 Y C -0.271 175.654 175.900 0.041 0.000 1.074 650 Y CA -0.749 57.348 58.100 -0.004 0.000 1.149 650 Y CB 1.588 39.896 38.460 -0.253 0.000 1.302 650 Y HN 0.549 nan 8.280 nan 0.000 0.501 651 E N 1.366 121.582 120.200 0.027 0.000 2.183 651 E HA 0.522 4.873 4.350 0.001 0.000 0.271 651 E C -1.805 174.803 176.600 0.013 0.000 0.919 651 E CA -0.643 55.854 56.400 0.161 0.000 0.781 651 E CB 1.728 31.538 29.700 0.183 0.000 1.140 651 E HN 0.291 nan 8.360 nan 0.000 0.402 652 F N 1.667 121.767 119.950 0.250 0.000 2.569 652 F HA 0.407 4.934 4.527 0.001 0.000 0.312 652 F C 0.026 175.893 175.800 0.113 0.000 1.109 652 F CA -1.023 57.112 58.000 0.225 0.000 0.919 652 F CB 1.682 40.795 39.000 0.188 0.000 1.211 652 F HN 0.285 nan 8.300 nan 0.000 0.446 653 K N 1.529 122.062 120.400 0.222 0.000 2.466 653 K HA 0.942 5.263 4.320 0.001 0.000 0.260 653 K C -2.201 174.488 176.600 0.150 0.000 1.011 653 K CA -1.140 55.195 56.287 0.081 0.000 0.871 653 K CB 2.989 35.376 32.500 -0.189 0.000 1.404 653 K HN 0.551 nan 8.250 nan 0.000 0.450 654 L N 0.642 121.950 121.223 0.142 0.000 2.424 654 L HA 0.411 4.752 4.340 0.001 0.000 0.258 654 L C -1.910 175.018 176.870 0.097 0.000 0.995 654 L CA -0.038 54.857 54.840 0.092 0.000 0.821 654 L CB 2.434 44.373 42.059 -0.200 0.000 1.383 654 L HN 0.936 nan 8.230 nan 0.000 0.410 655 Q N 1.329 121.174 119.800 0.074 0.000 2.418 655 Q HA 0.743 5.083 4.340 0.001 0.000 0.282 655 Q C -1.588 174.443 176.000 0.053 0.000 1.044 655 Q CA -0.735 55.038 55.803 -0.050 0.000 0.813 655 Q CB 1.918 30.454 28.738 -0.337 0.000 1.428 655 Q HN 0.699 nan 8.270 nan 0.000 0.402 656 S N 1.200 116.894 115.700 -0.010 0.000 2.654 656 S HA 0.863 5.333 4.470 0.001 0.000 0.283 656 S C -0.439 174.055 174.600 -0.176 0.000 1.180 656 S CA -0.534 57.571 58.200 -0.158 0.000 1.021 656 S CB 0.606 63.683 63.200 -0.205 0.000 1.018 656 S HN 0.716 nan 8.310 nan 0.000 0.532 657 F N -1.012 118.666 119.950 -0.454 0.000 2.662 657 F HA 0.868 5.395 4.527 0.001 0.000 0.312 657 F C -0.655 174.937 175.800 -0.347 0.000 1.113 657 F CA -0.610 57.172 58.000 -0.364 0.000 0.951 657 F CB 1.160 39.874 39.000 -0.476 0.000 1.344 657 F HN 0.911 nan 8.300 nan 0.000 0.462 658 S N 0.837 116.541 115.700 0.007 0.000 2.720 658 S HA 0.785 5.256 4.470 0.001 0.000 0.287 658 S C 0.389 175.102 174.600 0.187 0.000 1.168 658 S CA -0.407 57.763 58.200 -0.050 0.000 0.832 658 S CB 1.052 64.178 63.200 -0.123 0.000 1.166 658 S HN 1.504 nan 8.310 nan 0.000 0.493 659 A N 0.834 123.735 122.820 0.135 0.000 1.877 659 A HA 0.259 4.580 4.320 0.001 0.000 0.216 659 A C 2.297 180.011 177.584 0.216 0.000 1.186 659 A CA 1.999 54.152 52.037 0.192 0.000 0.620 659 A CB -1.679 17.425 19.000 0.173 0.000 0.822 659 A HN 1.521 nan 8.150 nan 0.000 0.443 660 A N -0.962 121.942 122.820 0.140 0.000 2.015 660 A HA 0.309 4.630 4.320 0.001 0.000 0.219 660 A C 1.197 178.843 177.584 0.104 0.000 1.163 660 A CA 1.761 53.868 52.037 0.116 0.000 0.646 660 A CB -0.510 18.524 19.000 0.058 0.000 0.806 660 A HN 1.543 nan 8.150 nan 0.000 0.448 661 S N -3.983 111.772 115.700 0.090 0.000 2.645 661 S HA 0.608 5.078 4.470 0.001 0.000 0.268 661 S C -0.786 173.850 174.600 0.061 0.000 1.110 661 S CA -0.313 57.927 58.200 0.067 0.000 0.823 661 S CB 0.509 63.724 63.200 0.025 0.000 1.091 661 S HN 1.560 nan 8.310 nan 0.000 0.466 662 A N 1.184 124.026 122.820 0.036 0.000 2.356 662 A HA 0.916 5.236 4.320 0.001 0.000 0.323 662 A C 0.470 178.002 177.584 -0.086 0.000 1.119 662 A CA -0.122 51.924 52.037 0.016 0.000 0.790 662 A CB 1.292 20.330 19.000 0.062 0.000 1.273 662 A HN 2.047 nan 8.150 nan 0.000 0.452 663 S N 0.524 116.150 115.700 -0.123 0.000 2.640 663 S HA 0.396 4.866 4.470 0.001 0.000 0.262 663 S C 0.243 174.694 174.600 -0.250 0.000 1.232 663 S CA 0.092 58.205 58.200 -0.145 0.000 0.988 663 S CB 0.435 63.567 63.200 -0.113 0.000 1.034 663 S HN 0.867 nan 8.310 nan 0.000 0.569 664 E N -0.432 119.655 120.200 -0.189 0.000 2.349 664 E HA 0.369 4.720 4.350 0.001 0.000 0.265 664 E C -0.973 175.485 176.600 -0.237 0.000 1.064 664 E CA -0.505 55.770 56.400 -0.209 0.000 0.886 664 E CB 0.143 29.803 29.700 -0.068 0.000 1.036 664 E HN 0.493 nan 8.360 nan 0.000 0.413 665 F N 1.586 121.482 119.950 -0.090 0.000 2.496 665 F HA 0.108 4.636 4.527 0.001 0.000 0.344 665 F C 1.436 177.193 175.800 -0.072 0.000 1.155 665 F CA 0.169 58.096 58.000 -0.122 0.000 1.302 665 F CB 0.584 39.463 39.000 -0.202 0.000 1.159 665 F HN 0.492 nan 8.300 nan 0.000 0.595 666 S N 1.656 117.451 115.700 0.159 0.000 2.632 666 S HA 0.714 5.184 4.470 0.001 0.000 0.267 666 S C -0.050 174.607 174.600 0.094 0.000 1.193 666 S CA -0.767 57.488 58.200 0.092 0.000 1.003 666 S CB 0.688 63.926 63.200 0.063 0.000 1.073 666 S HN 0.856 nan 8.310 nan 0.000 0.553 667 A N -0.037 122.830 122.820 0.078 0.000 2.445 667 A HA 0.455 4.775 4.320 0.001 0.000 0.242 667 A C -0.153 177.476 177.584 0.075 0.000 1.075 667 A CA -0.496 51.583 52.037 0.070 0.000 0.777 667 A CB -0.437 18.605 19.000 0.070 0.000 1.013 667 A HN 0.895 nan 8.150 nan 0.000 0.493 668 L N 2.697 123.957 121.223 0.061 0.000 2.295 668 L HA 0.311 4.651 4.340 0.001 0.000 0.288 668 L C -0.209 176.741 176.870 0.133 0.000 1.079 668 L CA 0.232 55.122 54.840 0.082 0.000 0.830 668 L CB 0.056 42.146 42.059 0.051 0.000 1.200 668 L HN 0.518 nan 8.230 nan 0.000 0.438 669 K N 4.468 124.985 120.400 0.195 0.000 2.138 669 K HA 0.428 4.749 4.320 0.001 0.000 0.263 669 K C -0.648 176.137 176.600 0.309 0.000 0.965 669 K CA -0.665 55.745 56.287 0.204 0.000 0.868 669 K CB 1.643 34.240 32.500 0.162 0.000 1.083 669 K HN 0.535 nan 8.250 nan 0.000 0.443 670 Q N 0.602 120.542 119.800 0.235 0.000 2.230 670 Q HA 0.595 4.935 4.340 0.001 0.000 0.253 670 Q C 0.071 176.223 176.000 0.253 0.000 0.919 670 Q CA -0.614 55.348 55.803 0.266 0.000 0.908 670 Q CB 2.038 30.873 28.738 0.162 0.000 1.245 670 Q HN 0.820 nan 8.270 nan 0.000 0.437 671 G N 1.363 110.377 108.800 0.357 0.000 2.746 671 G HA2 0.484 4.445 3.960 0.001 0.000 0.297 671 G HA3 0.484 4.445 3.960 0.001 0.000 0.297 671 G C -1.375 173.706 174.900 0.302 0.000 1.426 671 G CA -0.576 44.674 45.100 0.249 0.000 0.989 671 G HN 0.332 nan 8.290 nan 0.000 0.520 672 R N 0.906 121.517 120.500 0.184 0.000 2.562 672 R HA 0.620 4.960 4.340 0.001 0.000 0.298 672 R C 0.329 176.713 176.300 0.141 0.000 0.961 672 R CA -0.379 55.826 56.100 0.174 0.000 0.881 672 R CB 1.530 31.892 30.300 0.104 0.000 1.159 672 R HN 0.719 nan 8.270 nan 0.000 0.450 673 T N 0.784 115.436 114.554 0.163 0.000 2.898 673 T HA 0.152 4.503 4.350 0.001 0.000 0.301 673 T C 0.491 175.227 174.700 0.059 0.000 1.049 673 T CA -0.539 61.624 62.100 0.105 0.000 1.095 673 T CB 0.981 69.921 68.868 0.119 0.000 0.976 673 T HN 0.501 nan 8.240 nan 0.000 0.539 674 Q N 1.187 121.002 119.800 0.025 0.000 2.474 674 Q HA 0.211 4.551 4.340 0.001 0.000 0.256 674 Q C 0.783 176.785 176.000 0.004 0.000 1.048 674 Q CA -0.128 55.676 55.803 0.002 0.000 0.922 674 Q CB 0.722 29.440 28.738 -0.033 0.000 1.288 674 Q HN 0.552 nan 8.270 nan 0.000 0.484 675 R N 1.035 121.534 120.500 -0.002 0.000 2.527 675 R HA 0.311 4.651 4.340 0.001 0.000 0.236 675 R C -1.923 174.371 176.300 -0.011 0.000 1.257 675 R CA -1.569 54.531 56.100 -0.001 0.000 1.088 675 R CB -0.557 29.743 30.300 -0.001 0.000 1.396 675 R HN 0.490 nan 8.270 nan 0.000 0.571 676 P HA 0.000 nan 4.420 nan 0.000 0.216 676 P CA 0.000 63.091 63.100 -0.015 0.000 0.800 676 P CB 0.000 31.694 31.700 -0.010 0.000 0.726