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 2ibg_1_C DATA FIRST_RESID 464 DATA SEQUENCE STYPPTPPNV TRLSDESVML RWMVPRNDGL PIVIFKVQYR MVGKRKNWQT DATA SEQUENCE TNDNIPYGKP KWNSELGKSF TASVTDLKPQ HTYRFRILAV YSNNDNKESN DATA SEQUENCE TSAKFYLQPG AALDPMPVPE LLEIEEYSET AVVLHWSLAS DADEHLITGY 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 0.000 174.564 174.600 -0.060 0.000 1.055 464 S CA 0.000 58.184 58.200 -0.026 0.000 1.107 464 S CB 0.000 63.253 63.200 0.088 0.000 0.593 465 T N 1.235 115.668 114.554 -0.201 0.000 2.809 465 T HA 0.689 5.039 4.350 0.000 0.000 0.284 465 T C -1.113 173.516 174.700 -0.119 0.000 0.992 465 T CA -0.543 61.314 62.100 -0.406 0.000 0.957 465 T CB 0.481 68.724 68.868 -1.042 0.000 0.942 465 T HN 0.338 nan 8.240 nan 0.000 0.439 466 Y N 4.315 124.653 120.300 0.063 0.000 2.327 466 Y HA 0.441 4.991 4.550 0.000 0.000 0.336 466 Y C -1.883 174.204 175.900 0.311 0.000 1.035 466 Y CA -2.210 56.000 58.100 0.183 0.000 1.165 466 Y CB 1.011 39.602 38.460 0.218 0.000 1.181 466 Y HN 0.527 nan 8.280 nan 0.000 0.494 467 P HA 0.178 nan 4.420 nan 0.000 0.274 467 P C -2.650 174.854 177.300 0.340 0.000 1.237 467 P CA -1.639 61.643 63.100 0.304 0.000 0.793 467 P CB 0.556 32.352 31.700 0.160 0.000 0.977 468 P HA 0.092 nan 4.420 nan 0.000 0.276 468 P C -0.076 177.361 177.300 0.228 0.000 1.261 468 P CA -0.016 63.281 63.100 0.328 0.000 0.800 468 P CB 0.025 31.855 31.700 0.217 0.000 1.066 469 T N -2.788 111.928 114.554 0.270 0.000 2.882 469 T HA 0.351 4.702 4.350 0.000 0.000 0.287 469 T C -2.365 172.429 174.700 0.157 0.000 1.014 469 T CA -2.002 60.221 62.100 0.205 0.000 1.049 469 T CB -0.624 68.373 68.868 0.215 0.000 1.001 469 T HN 0.215 nan 8.240 nan 0.000 0.525 470 P HA 0.198 nan 4.420 nan 0.000 0.263 470 P C -2.324 175.060 177.300 0.139 0.000 1.195 470 P CA -1.109 62.058 63.100 0.111 0.000 0.762 470 P CB -0.571 31.199 31.700 0.118 0.000 0.799 471 P HA 0.080 nan 4.420 nan 0.000 0.275 471 P C -0.556 176.811 177.300 0.111 0.000 1.228 471 P CA 0.043 63.231 63.100 0.147 0.000 0.786 471 P CB 0.894 32.628 31.700 0.057 0.000 0.927 472 N N 1.093 119.851 118.700 0.096 0.000 2.443 472 N HA 0.335 5.076 4.740 0.000 0.000 0.295 472 N C -0.697 174.781 175.510 -0.053 0.000 1.076 472 N CA -0.520 52.563 53.050 0.055 0.000 0.919 472 N CB 1.839 40.377 38.487 0.085 0.000 1.176 472 N HN 0.164 nan 8.380 nan 0.000 0.487 473 V N 0.802 120.645 119.914 -0.119 0.000 2.495 473 V HA 0.523 4.643 4.120 0.000 0.000 0.298 473 V C 0.395 176.328 176.094 -0.269 0.000 1.031 473 V CA -0.723 61.331 62.300 -0.411 0.000 0.871 473 V CB 1.418 32.723 31.823 -0.863 0.000 0.988 473 V HN 0.825 nan 8.190 nan 0.000 0.432 474 T N 1.640 116.048 114.554 -0.243 0.000 2.900 474 T HA 0.596 4.947 4.350 0.000 0.000 0.295 474 T C -0.544 174.160 174.700 0.007 0.000 1.044 474 T CA -0.882 61.236 62.100 0.030 0.000 0.995 474 T CB 1.966 70.941 68.868 0.179 0.000 1.072 474 T HN 0.705 nan 8.240 nan 0.000 0.473 475 R N 2.648 123.303 120.500 0.258 0.000 2.340 475 R HA 0.438 4.778 4.340 0.000 0.000 0.300 475 R C 0.260 176.641 176.300 0.135 0.000 1.069 475 R CA -0.525 55.719 56.100 0.239 0.000 0.984 475 R CB 0.347 30.849 30.300 0.338 0.000 1.003 475 R HN 0.822 nan 8.270 nan 0.000 0.459 476 L N 2.125 123.388 121.223 0.067 0.000 2.388 476 L HA 0.161 4.501 4.340 0.000 0.000 0.209 476 L C 0.724 177.614 176.870 0.033 0.000 1.061 476 L CA 0.347 55.219 54.840 0.053 0.000 0.834 476 L CB 0.229 42.305 42.059 0.028 0.000 1.029 476 L HN 0.783 nan 8.230 nan 0.000 0.473 477 S N -2.842 112.879 115.700 0.035 0.000 2.757 477 S HA 0.211 4.681 4.470 0.000 0.000 0.285 477 S C -0.221 174.399 174.600 0.034 0.000 1.196 477 S CA -0.608 57.608 58.200 0.028 0.000 0.856 477 S CB 0.960 64.173 63.200 0.022 0.000 1.212 477 S HN -0.066 nan 8.310 nan 0.000 0.516 478 D N 0.754 121.170 120.400 0.027 0.000 2.263 478 D HA 0.065 4.705 4.640 0.000 0.000 0.208 478 D C 0.836 177.152 176.300 0.027 0.000 0.971 478 D CA 1.323 55.338 54.000 0.025 0.000 0.867 478 D CB 0.002 40.815 40.800 0.021 0.000 0.929 478 D HN 0.690 nan 8.370 nan 0.000 0.492 479 E N -0.922 119.289 120.200 0.020 0.000 2.714 479 E HA 0.151 4.501 4.350 0.000 0.000 0.219 479 E C -0.381 176.198 176.600 -0.035 0.000 0.979 479 E CA -0.170 56.232 56.400 0.002 0.000 1.092 479 E CB 0.901 30.608 29.700 0.011 0.000 1.049 479 E HN 0.060 nan 8.360 nan 0.000 0.487 480 S N -0.280 115.404 115.700 -0.027 0.000 2.588 480 S HA 0.748 5.218 4.470 0.000 0.000 0.275 480 S C -0.507 174.040 174.600 -0.089 0.000 1.130 480 S CA -0.900 57.259 58.200 -0.068 0.000 0.855 480 S CB 2.029 65.209 63.200 -0.033 0.000 1.116 480 S HN 0.065 nan 8.310 nan 0.000 0.472 481 V N -1.363 118.430 119.914 -0.201 0.000 3.130 481 V HA 0.902 5.023 4.120 0.000 0.000 0.310 481 V C -0.962 174.923 176.094 -0.347 0.000 1.158 481 V CA -1.017 61.101 62.300 -0.304 0.000 1.029 481 V CB 1.802 33.262 31.823 -0.605 0.000 1.057 481 V HN 1.043 nan 8.190 nan 0.000 0.436 482 M N 2.782 122.160 119.600 -0.369 0.000 2.364 482 M HA 0.706 5.186 4.480 0.000 0.000 0.334 482 M C -1.456 174.610 176.300 -0.389 0.000 1.107 482 M CA -0.406 54.637 55.300 -0.429 0.000 0.988 482 M CB 1.485 33.671 32.600 -0.690 0.000 1.673 482 M HN 0.756 nan 8.290 nan 0.000 0.441 483 L N 4.985 126.035 121.223 -0.288 0.000 2.317 483 L HA 0.643 4.983 4.340 0.000 0.000 0.281 483 L C -0.411 176.475 176.870 0.026 0.000 1.024 483 L CA -0.727 54.037 54.840 -0.128 0.000 0.810 483 L CB 1.716 43.749 42.059 -0.044 0.000 1.240 483 L HN 0.711 nan 8.230 nan 0.000 0.427 484 R N 2.467 123.010 120.500 0.071 0.000 2.686 484 R HA 0.632 4.972 4.340 0.000 0.000 0.286 484 R C -1.509 174.929 176.300 0.229 0.000 0.969 484 R CA -0.627 55.492 56.100 0.032 0.000 0.898 484 R CB 2.398 32.678 30.300 -0.034 0.000 1.183 484 R HN 0.674 nan 8.270 nan 0.000 0.456 485 W N 2.286 123.569 121.300 -0.028 0.000 2.988 485 W HA 0.623 5.283 4.660 0.000 0.000 0.355 485 W C -1.476 175.083 176.519 0.067 0.000 1.233 485 W CA -1.270 56.070 57.345 -0.008 0.000 1.176 485 W CB 0.913 30.323 29.460 -0.084 0.000 1.477 485 W HN 0.553 nan 8.180 nan 0.000 0.582 486 M N 1.063 120.837 119.600 0.291 0.000 2.631 486 M HA 0.838 5.319 4.480 0.000 0.000 0.288 486 M C -2.090 174.478 176.300 0.447 0.000 1.260 486 M CA -1.086 54.362 55.300 0.246 0.000 0.842 486 M CB 2.371 35.057 32.600 0.143 0.000 1.743 486 M HN 0.297 nan 8.290 nan 0.000 0.461 487 V N 2.068 122.287 119.914 0.509 0.000 2.378 487 V HA 0.491 4.612 4.120 0.000 0.000 0.288 487 V C -2.360 173.986 176.094 0.420 0.000 1.016 487 V CA -1.597 61.049 62.300 0.576 0.000 0.840 487 V CB 1.248 33.576 31.823 0.842 0.000 0.994 487 V HN 0.718 nan 8.190 nan 0.000 0.431 488 P HA 0.145 nan 4.420 nan 0.000 0.268 488 P C -0.122 177.047 177.300 -0.217 0.000 1.205 488 P CA -0.386 62.738 63.100 0.040 0.000 0.771 488 P CB 0.464 32.214 31.700 0.083 0.000 0.858 489 R N 3.097 123.245 120.500 -0.586 0.000 2.504 489 R HA 0.043 4.383 4.340 0.000 0.000 0.291 489 R C 0.043 175.914 176.300 -0.715 0.000 0.974 489 R CA 0.754 56.117 56.100 -1.229 0.000 1.077 489 R CB -0.661 29.023 30.300 -1.027 0.000 0.926 489 R HN 0.683 nan 8.270 nan 0.000 0.407 490 N N 0.818 119.185 118.700 -0.556 0.000 2.484 490 N HA 0.145 4.885 4.740 0.000 0.000 0.269 490 N C -1.121 174.327 175.510 -0.104 0.000 1.237 490 N CA -0.929 51.837 53.050 -0.473 0.000 0.838 490 N CB 1.535 39.308 38.487 -1.191 0.000 1.593 490 N HN 0.226 nan 8.380 nan 0.000 0.485 491 D N -0.345 119.990 120.400 -0.110 0.000 2.349 491 D HA 0.179 4.819 4.640 0.000 0.000 0.224 491 D C 0.932 177.285 176.300 0.088 0.000 1.029 491 D CA 0.427 54.450 54.000 0.037 0.000 0.879 491 D CB -0.235 40.590 40.800 0.043 0.000 0.906 491 D HN 0.619 nan 8.370 nan 0.000 0.528 492 G N -0.225 108.639 108.800 0.106 0.000 2.553 492 G HA2 0.362 4.322 3.960 0.000 0.000 0.278 492 G HA3 0.362 4.322 3.960 0.000 0.000 0.278 492 G C 0.014 175.003 174.900 0.148 0.000 1.349 492 G CA -0.661 44.553 45.100 0.192 0.000 1.037 492 G HN 0.126 nan 8.290 nan 0.000 0.508 493 L N 2.115 123.412 121.223 0.124 0.000 2.490 493 L HA 0.174 4.515 4.340 0.000 0.000 0.274 493 L C -1.379 175.597 176.870 0.177 0.000 1.201 493 L CA -1.252 53.657 54.840 0.115 0.000 0.869 493 L CB 0.593 42.698 42.059 0.078 0.000 1.123 493 L HN 0.349 nan 8.230 nan 0.000 0.484 494 P HA 0.152 nan 4.420 nan 0.000 0.272 494 P C -0.713 176.484 177.300 -0.172 0.000 1.240 494 P CA -0.065 62.959 63.100 -0.126 0.000 0.791 494 P CB 0.948 32.532 31.700 -0.193 0.000 0.978 495 I N 0.709 120.970 120.570 -0.514 0.000 2.404 495 I HA 0.135 4.305 4.170 0.000 0.000 0.293 495 I C 1.412 177.170 176.117 -0.598 0.000 0.992 495 I CA -0.717 60.189 61.300 -0.657 0.000 1.149 495 I CB 2.093 39.624 38.000 -0.782 0.000 1.315 495 I HN 0.058 nan 8.210 nan 0.000 0.446 496 V N 6.214 125.869 119.914 -0.432 0.000 2.521 496 V HA 0.161 4.281 4.120 0.000 0.000 0.239 496 V C 0.444 176.400 176.094 -0.229 0.000 1.053 496 V CA 0.890 63.035 62.300 -0.258 0.000 1.073 496 V CB 0.179 31.896 31.823 -0.176 0.000 0.746 496 V HN 0.686 nan 8.190 nan 0.000 0.476 497 I N -4.217 116.147 120.570 -0.344 0.000 3.264 497 I HA 0.646 4.816 4.170 0.000 0.000 0.315 497 I C -1.370 174.398 176.117 -0.583 0.000 1.154 497 I CA -0.951 60.165 61.300 -0.307 0.000 0.962 497 I CB 2.305 40.227 38.000 -0.130 0.000 1.265 497 I HN -0.068 nan 8.210 nan 0.000 0.463 498 F N 0.931 120.825 119.950 -0.093 0.000 2.561 498 F HA 0.677 5.204 4.527 0.000 0.000 0.321 498 F C -0.039 175.669 175.800 -0.154 0.000 1.065 498 F CA -0.719 57.182 58.000 -0.164 0.000 0.934 498 F CB 1.738 40.618 39.000 -0.201 0.000 1.215 498 F HN 0.228 nan 8.300 nan 0.000 0.471 499 K N 1.193 121.596 120.400 0.005 0.000 2.281 499 K HA 0.752 5.072 4.320 0.000 0.000 0.242 499 K C -1.297 175.231 176.600 -0.120 0.000 0.971 499 K CA -0.838 55.419 56.287 -0.050 0.000 0.834 499 K CB 2.681 35.139 32.500 -0.070 0.000 1.181 499 K HN 0.357 nan 8.250 nan 0.000 0.435 500 V N 2.159 122.022 119.914 -0.086 0.000 2.555 500 V HA 0.374 4.495 4.120 0.000 0.000 0.302 500 V C -0.377 175.723 176.094 0.011 0.000 1.038 500 V CA -0.803 61.452 62.300 -0.076 0.000 0.887 500 V CB 1.734 33.540 31.823 -0.029 0.000 0.991 500 V HN 0.610 nan 8.190 nan 0.000 0.434 501 Q N 3.007 122.823 119.800 0.027 0.000 2.413 501 Q HA 0.699 5.040 4.340 0.000 0.000 0.276 501 Q C -1.718 174.514 176.000 0.386 0.000 1.099 501 Q CA -0.774 55.086 55.803 0.095 0.000 0.814 501 Q CB 3.156 31.840 28.738 -0.089 0.000 1.379 501 Q HN 0.834 nan 8.270 nan 0.000 0.436 502 Y N -1.697 118.804 120.300 0.334 0.000 2.562 502 Y HA 0.770 5.320 4.550 0.000 0.000 0.345 502 Y C -1.287 174.642 175.900 0.047 0.000 1.045 502 Y CA -1.392 56.779 58.100 0.119 0.000 1.028 502 Y CB 1.362 39.637 38.460 -0.308 0.000 1.297 502 Y HN 0.618 nan 8.280 nan 0.000 0.463 503 R N 2.567 122.987 120.500 -0.132 0.000 2.673 503 R HA 0.645 4.985 4.340 0.000 0.000 0.281 503 R C -1.271 174.925 176.300 -0.172 0.000 0.991 503 R CA -1.018 54.879 56.100 -0.338 0.000 0.896 503 R CB 2.094 31.797 30.300 -0.995 0.000 1.201 503 R HN 0.899 nan 8.270 nan 0.000 0.457 504 M N 1.877 121.378 119.600 -0.165 0.000 2.240 504 M HA 0.141 4.621 4.480 0.000 0.000 0.317 504 M C -0.572 175.570 176.300 -0.264 0.000 1.087 504 M CA 0.095 55.216 55.300 -0.298 0.000 1.176 504 M CB 1.008 33.431 32.600 -0.296 0.000 1.439 504 M HN 0.517 nan 8.290 nan 0.000 0.452 505 V N 2.881 122.665 119.914 -0.217 0.000 2.850 505 V HA 0.695 4.815 4.120 0.000 0.000 0.315 505 V C 0.837 176.862 176.094 -0.115 0.000 1.064 505 V CA 0.705 62.913 62.300 -0.153 0.000 0.979 505 V CB 1.195 32.962 31.823 -0.093 0.000 1.039 505 V HN 1.110 nan 8.190 nan 0.000 0.452 506 G N 3.385 112.129 108.800 -0.094 0.000 4.026 506 G HA2 -0.296 3.664 3.960 0.000 0.000 0.309 506 G HA3 -0.296 3.664 3.960 0.000 0.000 0.309 506 G C 1.069 175.925 174.900 -0.073 0.000 1.411 506 G CA 0.589 45.648 45.100 -0.068 0.000 1.037 506 G HN 0.614 nan 8.290 nan 0.000 0.687 507 K N 1.243 121.601 120.400 -0.070 0.000 1.964 507 K HA 0.000 4.321 4.320 0.000 0.000 0.218 507 K C 1.196 177.753 176.600 -0.070 0.000 1.043 507 K CA 1.199 57.450 56.287 -0.060 0.000 0.966 507 K CB -0.221 32.250 32.500 -0.049 0.000 0.739 507 K HN 0.544 nan 8.250 nan 0.000 0.443 508 R N 1.869 122.317 120.500 -0.087 0.000 2.272 508 R HA 0.212 4.552 4.340 0.000 0.000 0.323 508 R C -0.153 176.064 176.300 -0.138 0.000 1.002 508 R CA -0.153 55.891 56.100 -0.094 0.000 0.900 508 R CB 0.851 31.105 30.300 -0.078 0.000 1.151 508 R HN 0.158 nan 8.270 nan 0.000 0.507 509 K N 1.716 122.022 120.400 -0.156 0.000 2.862 509 K HA 0.094 4.414 4.320 0.000 0.000 0.229 509 K C -0.304 176.109 176.600 -0.311 0.000 1.107 509 K CA -0.061 56.076 56.287 -0.250 0.000 1.222 509 K CB -0.012 32.351 32.500 -0.228 0.000 1.067 509 K HN 0.442 nan 8.250 nan 0.000 0.464 510 N N 0.923 119.490 118.700 -0.222 0.000 2.431 510 N HA 0.023 4.763 4.740 0.000 0.000 0.265 510 N C -0.747 174.632 175.510 -0.219 0.000 1.184 510 N CA -0.463 52.487 53.050 -0.166 0.000 0.943 510 N CB 0.433 38.868 38.487 -0.087 0.000 1.080 510 N HN 0.153 nan 8.380 nan 0.000 0.477 511 W N 2.236 123.476 121.300 -0.099 0.000 2.347 511 W HA -0.006 4.655 4.660 0.000 0.000 0.333 511 W C 0.538 176.928 176.519 -0.215 0.000 1.383 511 W CA -0.423 56.833 57.345 -0.148 0.000 1.283 511 W CB 0.411 29.804 29.460 -0.110 0.000 1.253 511 W HN 0.210 nan 8.180 nan 0.000 0.563 512 Q N 2.349 122.082 119.800 -0.112 0.000 2.235 512 Q HA 0.456 4.796 4.340 0.000 0.000 0.256 512 Q C -0.421 175.413 176.000 -0.277 0.000 0.951 512 Q CA -0.512 55.095 55.803 -0.326 0.000 0.890 512 Q CB 1.824 30.076 28.738 -0.810 0.000 1.279 512 Q HN 0.312 nan 8.270 nan 0.000 0.444 513 T N 1.315 115.772 114.554 -0.161 0.000 2.807 513 T HA 0.392 4.743 4.350 0.000 0.000 0.279 513 T C 0.199 174.880 174.700 -0.031 0.000 0.993 513 T CA -0.667 61.384 62.100 -0.082 0.000 0.970 513 T CB 1.262 70.098 68.868 -0.054 0.000 0.950 513 T HN 0.659 nan 8.240 nan 0.000 0.441 514 T N 0.969 115.542 114.554 0.031 0.000 2.828 514 T HA 0.207 4.557 4.350 0.000 0.000 0.290 514 T C 1.129 175.848 174.700 0.032 0.000 1.019 514 T CA -0.662 61.483 62.100 0.075 0.000 1.031 514 T CB 0.528 69.471 68.868 0.124 0.000 1.001 514 T HN 0.347 nan 8.240 nan 0.000 0.531 515 N N 0.620 119.339 118.700 0.032 0.000 2.409 515 N HA -0.007 4.733 4.740 0.000 0.000 0.179 515 N C -0.062 175.450 175.510 0.004 0.000 1.032 515 N CA 0.397 53.455 53.050 0.012 0.000 0.898 515 N CB -0.300 38.194 38.487 0.011 0.000 0.971 515 N HN 0.675 nan 8.380 nan 0.000 0.441 516 D N 1.987 122.393 120.400 0.010 0.000 2.455 516 D HA 0.012 4.653 4.640 0.000 0.000 0.241 516 D C -0.155 176.150 176.300 0.007 0.000 1.138 516 D CA 0.547 54.549 54.000 0.004 0.000 0.877 516 D CB 0.474 41.281 40.800 0.012 0.000 1.187 516 D HN 0.025 nan 8.370 nan 0.000 0.451 517 N N 2.497 121.201 118.700 0.005 0.000 2.501 517 N HA 0.239 4.979 4.740 0.000 0.000 0.245 517 N C -0.290 175.249 175.510 0.048 0.000 0.974 517 N CA -0.477 52.581 53.050 0.013 0.000 0.941 517 N CB 1.061 39.545 38.487 -0.005 0.000 1.122 517 N HN 0.242 nan 8.380 nan 0.000 0.507 518 I N 4.116 124.747 120.570 0.102 0.000 2.436 518 I HA 0.114 4.284 4.170 0.000 0.000 0.289 518 I C -1.729 174.508 176.117 0.200 0.000 1.083 518 I CA -1.507 59.905 61.300 0.187 0.000 1.372 518 I CB 0.379 38.563 38.000 0.308 0.000 1.408 518 I HN 0.224 nan 8.210 nan 0.000 0.516 519 P HA -0.081 nan 4.420 nan 0.000 0.271 519 P C 0.197 177.667 177.300 0.283 0.000 1.216 519 P CA 0.069 63.285 63.100 0.193 0.000 0.771 519 P CB 0.636 32.467 31.700 0.218 0.000 0.864 520 Y N 4.045 124.401 120.300 0.092 0.000 2.200 520 Y HA 0.029 4.579 4.550 0.000 0.000 0.290 520 Y C 1.578 177.674 175.900 0.327 0.000 1.137 520 Y CA 2.303 60.527 58.100 0.207 0.000 1.163 520 Y CB -0.532 37.910 38.460 -0.029 0.000 0.988 520 Y HN 0.773 nan 8.280 nan 0.000 0.518 521 G N 0.834 109.818 108.800 0.308 0.000 2.632 521 G HA2 -0.268 3.692 3.960 0.000 0.000 0.224 521 G HA3 -0.268 3.692 3.960 0.000 0.000 0.224 521 G C -0.836 174.129 174.900 0.107 0.000 1.341 521 G CA -0.124 45.062 45.100 0.143 0.000 0.880 521 G HN 0.368 nan 8.290 nan 0.000 0.566 522 K N 1.271 121.667 120.400 -0.007 0.000 2.259 522 K HA 0.647 4.967 4.320 0.000 0.000 0.249 522 K C -1.894 174.658 176.600 -0.081 0.000 0.942 522 K CA -1.466 54.806 56.287 -0.024 0.000 0.816 522 K CB 2.455 34.939 32.500 -0.027 0.000 1.155 522 K HN 0.445 nan 8.250 nan 0.000 0.428 523 P HA 0.168 nan 4.420 nan 0.000 0.323 523 P C 0.038 177.311 177.300 -0.046 0.000 1.309 523 P CA -0.400 62.677 63.100 -0.038 0.000 0.739 523 P CB 0.678 32.364 31.700 -0.024 0.000 1.454 524 K N -1.359 118.961 120.400 -0.133 0.000 2.097 524 K HA -0.051 4.269 4.320 0.000 0.000 0.205 524 K C -0.182 176.124 176.600 -0.489 0.000 1.050 524 K CA 1.159 57.227 56.287 -0.366 0.000 0.938 524 K CB -0.019 32.016 32.500 -0.775 0.000 0.718 524 K HN 0.394 nan 8.250 nan 0.000 0.442 525 W N 1.065 122.431 121.300 0.110 0.000 2.839 525 W HA 0.201 4.861 4.660 0.000 0.000 0.334 525 W C 0.146 176.652 176.519 -0.021 0.000 1.064 525 W CA -1.212 56.163 57.345 0.051 0.000 1.236 525 W CB 1.012 30.503 29.460 0.052 0.000 1.405 525 W HN 0.015 nan 8.180 nan 0.000 0.478 526 N N 0.662 119.456 118.700 0.157 0.000 2.270 526 N HA 0.107 4.848 4.740 0.000 0.000 0.198 526 N C -0.274 175.267 175.510 0.052 0.000 1.117 526 N CA 0.043 53.115 53.050 0.038 0.000 0.845 526 N CB 0.426 38.864 38.487 -0.081 0.000 0.980 526 N HN 0.277 nan 8.380 nan 0.000 0.486 527 S N -1.645 114.111 115.700 0.094 0.000 2.611 527 S HA 0.295 4.766 4.470 0.000 0.000 0.268 527 S C -0.015 174.603 174.600 0.030 0.000 1.156 527 S CA -0.701 57.528 58.200 0.048 0.000 0.817 527 S CB 1.003 64.213 63.200 0.017 0.000 1.122 527 S HN -0.153 nan 8.310 nan 0.000 0.466 528 E N 0.582 120.776 120.200 -0.010 0.000 2.401 528 E HA 0.051 4.401 4.350 0.000 0.000 0.199 528 E C 1.378 177.894 176.600 -0.141 0.000 1.023 528 E CA 0.662 57.022 56.400 -0.065 0.000 0.859 528 E CB -0.482 29.191 29.700 -0.046 0.000 0.780 528 E HN 0.611 nan 8.360 nan 0.000 0.523 529 L N -1.167 119.994 121.223 -0.103 0.000 2.416 529 L HA 0.172 4.512 4.340 0.000 0.000 0.216 529 L C 1.288 178.052 176.870 -0.177 0.000 1.098 529 L CA 0.529 55.297 54.840 -0.119 0.000 0.840 529 L CB 0.236 42.266 42.059 -0.048 0.000 0.981 529 L HN 0.169 nan 8.230 nan 0.000 0.462 530 G N -0.293 108.424 108.800 -0.140 0.000 2.373 530 G HA2 0.030 3.991 3.960 0.000 0.000 0.250 530 G HA3 0.030 3.991 3.960 0.000 0.000 0.250 530 G C -1.660 173.445 174.900 0.342 0.000 1.304 530 G CA -0.714 44.364 45.100 -0.036 0.000 0.948 530 G HN -0.116 nan 8.290 nan 0.000 0.474 531 K N 0.469 121.138 120.400 0.447 0.000 2.426 531 K HA 0.642 4.962 4.320 0.000 0.000 0.254 531 K C 0.144 176.684 176.600 -0.101 0.000 0.936 531 K CA -0.169 56.203 56.287 0.143 0.000 0.801 531 K CB 1.548 34.110 32.500 0.103 0.000 1.139 531 K HN 0.916 nan 8.250 nan 0.000 0.424 532 S N 2.530 118.040 115.700 -0.317 0.000 2.646 532 S HA 0.622 5.092 4.470 0.000 0.000 0.276 532 S C -0.466 173.605 174.600 -0.882 0.000 1.222 532 S CA -0.588 57.373 58.200 -0.398 0.000 1.014 532 S CB 0.558 63.621 63.200 -0.228 0.000 0.991 532 S HN 0.374 nan 8.310 nan 0.000 0.533 533 F N -0.514 118.974 119.950 -0.770 0.000 2.599 533 F HA 0.581 5.108 4.527 0.000 0.000 0.311 533 F C 0.133 175.370 175.800 -0.938 0.000 1.076 533 F CA -0.549 56.834 58.000 -1.029 0.000 0.937 533 F CB 2.761 40.635 39.000 -1.876 0.000 1.282 533 F HN 0.576 nan 8.300 nan 0.000 0.460 534 T N 1.756 116.035 114.554 -0.458 0.000 2.881 534 T HA 0.853 5.204 4.350 0.000 0.000 0.290 534 T C -1.159 173.392 174.700 -0.247 0.000 1.000 534 T CA -0.747 61.145 62.100 -0.346 0.000 0.978 534 T CB 1.669 70.387 68.868 -0.250 0.000 0.997 534 T HN 0.825 nan 8.240 nan 0.000 0.443 535 A N 2.123 124.850 122.820 -0.155 0.000 2.604 535 A HA 0.841 5.162 4.320 0.000 0.000 0.295 535 A C -0.345 177.151 177.584 -0.148 0.000 1.067 535 A CA -0.951 51.045 52.037 -0.068 0.000 0.683 535 A CB 1.350 20.466 19.000 0.193 0.000 1.281 535 A HN 0.897 nan 8.150 nan 0.000 0.407 536 S N -0.088 115.509 115.700 -0.170 0.000 2.638 536 S HA 0.826 5.296 4.470 0.000 0.000 0.298 536 S C -0.598 173.929 174.600 -0.121 0.000 1.111 536 S CA -0.687 57.403 58.200 -0.184 0.000 1.027 536 S CB 1.596 64.703 63.200 -0.155 0.000 1.064 536 S HN 1.214 nan 8.310 nan 0.000 0.525 537 V N 2.145 121.968 119.914 -0.151 0.000 2.483 537 V HA 0.653 4.773 4.120 0.000 0.000 0.297 537 V C 0.461 176.493 176.094 -0.102 0.000 1.027 537 V CA -0.444 61.791 62.300 -0.108 0.000 0.855 537 V CB 1.272 33.008 31.823 -0.146 0.000 0.995 537 V HN 1.211 nan 8.190 nan 0.000 0.424 538 T N -0.288 114.236 114.554 -0.049 0.000 2.919 538 T HA 0.505 4.855 4.350 0.000 0.000 0.282 538 T C -0.100 174.577 174.700 -0.037 0.000 1.020 538 T CA -0.344 61.733 62.100 -0.037 0.000 0.994 538 T CB 1.485 70.355 68.868 0.003 0.000 1.180 538 T HN 0.665 nan 8.240 nan 0.000 0.566 539 D N 0.004 120.394 120.400 -0.017 0.000 2.772 539 D HA -0.127 4.513 4.640 0.000 0.000 0.233 539 D C -0.388 175.895 176.300 -0.029 0.000 1.143 539 D CA 0.444 54.445 54.000 0.002 0.000 0.700 539 D CB -1.610 39.211 40.800 0.036 0.000 1.076 539 D HN 0.548 nan 8.370 nan 0.000 0.430 540 L N 0.038 121.195 121.223 -0.110 0.000 2.350 540 L HA 0.210 4.550 4.340 0.000 0.000 0.275 540 L C 1.332 178.218 176.870 0.026 0.000 1.099 540 L CA -0.415 54.314 54.840 -0.186 0.000 0.808 540 L CB 0.835 42.622 42.059 -0.452 0.000 1.149 540 L HN -0.276 nan 8.230 nan 0.000 0.442 541 K N 3.250 123.753 120.400 0.172 0.000 2.412 541 K HA 0.170 4.490 4.320 0.000 0.000 0.281 541 K C -2.239 174.546 176.600 0.309 0.000 1.027 541 K CA -1.497 54.939 56.287 0.249 0.000 0.989 541 K CB 0.299 32.971 32.500 0.286 0.000 0.935 541 K HN 0.241 nan 8.250 nan 0.000 0.475 542 P HA -0.061 nan 4.420 nan 0.000 0.272 542 P C -0.846 176.448 177.300 -0.010 0.000 1.230 542 P CA -0.099 63.051 63.100 0.083 0.000 0.788 542 P CB 0.380 32.101 31.700 0.035 0.000 0.949 543 Q N -1.323 118.370 119.800 -0.179 0.000 2.468 543 Q HA -0.248 4.092 4.340 0.000 0.000 0.289 543 Q C -0.921 174.801 176.000 -0.464 0.000 1.299 543 Q CA 1.175 56.756 55.803 -0.370 0.000 0.838 543 Q CB -2.682 25.992 28.738 -0.107 0.000 1.195 543 Q HN 0.584 nan 8.270 nan 0.000 0.456 544 H N -0.251 118.668 119.070 -0.251 0.000 2.894 544 H HA 0.497 5.053 4.556 0.000 0.000 0.368 544 H C -0.273 174.871 175.328 -0.307 0.000 1.181 544 H CA -0.370 55.541 56.048 -0.228 0.000 1.146 544 H CB 2.041 31.572 29.762 -0.385 0.000 1.839 544 H HN 0.192 nan 8.280 nan 0.000 0.557 545 T N 2.341 116.848 114.554 -0.078 0.000 2.799 545 T HA 0.409 4.759 4.350 0.000 0.000 0.286 545 T C -0.587 173.930 174.700 -0.305 0.000 0.973 545 T CA -0.348 61.735 62.100 -0.028 0.000 1.035 545 T CB 0.148 69.076 68.868 0.100 0.000 0.932 545 T HN 0.252 nan 8.240 nan 0.000 0.469 546 Y N 0.900 121.251 120.300 0.084 0.000 2.602 546 Y HA 0.656 5.206 4.550 0.000 0.000 0.342 546 Y C 0.653 176.486 175.900 -0.112 0.000 1.029 546 Y CA -1.327 56.700 58.100 -0.123 0.000 1.080 546 Y CB 1.791 40.021 38.460 -0.384 0.000 1.284 546 Y HN 0.340 nan 8.280 nan 0.000 0.485 547 R N 0.947 121.389 120.500 -0.097 0.000 2.750 547 R HA 0.635 4.975 4.340 0.000 0.000 0.281 547 R C -1.892 174.345 176.300 -0.106 0.000 0.972 547 R CA -0.855 55.253 56.100 0.013 0.000 0.912 547 R CB 1.841 32.181 30.300 0.066 0.000 1.187 547 R HN 0.506 nan 8.270 nan 0.000 0.464 548 F N 0.965 121.107 119.950 0.321 0.000 2.579 548 F HA 0.607 5.134 4.527 0.000 0.000 0.324 548 F C 0.311 176.245 175.800 0.223 0.000 1.058 548 F CA -0.844 57.335 58.000 0.299 0.000 0.944 548 F CB 1.812 40.877 39.000 0.109 0.000 1.245 548 F HN 0.405 nan 8.300 nan 0.000 0.477 549 R N 0.965 121.614 120.500 0.248 0.000 2.734 549 R HA 0.741 5.081 4.340 0.000 0.000 0.271 549 R C -2.397 173.785 176.300 -0.197 0.000 1.021 549 R CA -0.879 55.198 56.100 -0.038 0.000 0.893 549 R CB 1.622 31.794 30.300 -0.213 0.000 1.244 549 R HN 0.449 nan 8.270 nan 0.000 0.464 550 I N 2.574 122.959 120.570 -0.307 0.000 2.433 550 I HA 0.382 4.552 4.170 0.000 0.000 0.292 550 I C -0.849 175.098 176.117 -0.285 0.000 1.001 550 I CA -1.044 59.972 61.300 -0.474 0.000 1.119 550 I CB 1.409 38.821 38.000 -0.980 0.000 1.289 550 I HN 0.524 nan 8.210 nan 0.000 0.438 551 L N 5.342 126.442 121.223 -0.204 0.000 2.313 551 L HA 0.704 5.044 4.340 0.000 0.000 0.283 551 L C 0.417 177.268 176.870 -0.033 0.000 1.013 551 L CA -0.309 54.465 54.840 -0.111 0.000 0.816 551 L CB 1.632 43.607 42.059 -0.139 0.000 1.236 551 L HN 0.690 nan 8.230 nan 0.000 0.419 552 A N 3.324 126.121 122.820 -0.039 0.000 2.301 552 A HA 0.751 5.072 4.320 0.000 0.000 0.312 552 A C -0.442 176.853 177.584 -0.482 0.000 1.182 552 A CA -0.529 51.317 52.037 -0.318 0.000 0.826 552 A CB 0.808 19.578 19.000 -0.384 0.000 1.134 552 A HN 0.432 nan 8.150 nan 0.000 0.501 553 V N 3.505 123.091 119.914 -0.547 0.000 2.407 553 V HA 0.300 4.421 4.120 0.000 0.000 0.278 553 V C -0.547 175.229 176.094 -0.529 0.000 1.037 553 V CA -0.201 61.873 62.300 -0.377 0.000 0.900 553 V CB 0.120 31.806 31.823 -0.227 0.000 0.983 553 V HN 0.797 nan 8.190 nan 0.000 0.459 554 Y N 1.890 122.116 120.300 -0.124 0.000 2.418 554 Y HA 0.243 4.793 4.550 0.000 0.000 0.327 554 Y C 1.923 177.761 175.900 -0.104 0.000 1.309 554 Y CA -0.004 58.026 58.100 -0.116 0.000 1.423 554 Y CB 0.879 39.299 38.460 -0.066 0.000 1.423 554 Y HN 0.658 nan 8.280 nan 0.000 0.532 555 S N -0.140 115.606 115.700 0.076 0.000 2.423 555 S HA -0.190 4.280 4.470 0.000 0.000 0.231 555 S C 1.184 175.795 174.600 0.018 0.000 1.014 555 S CA 1.227 59.430 58.200 0.005 0.000 0.965 555 S CB -0.590 62.603 63.200 -0.012 0.000 0.785 555 S HN 0.814 nan 8.310 nan 0.000 0.495 556 N N 1.917 120.644 118.700 0.046 0.000 2.521 556 N HA -0.034 4.706 4.740 0.000 0.000 0.188 556 N C 0.021 175.545 175.510 0.024 0.000 1.146 556 N CA 0.573 53.638 53.050 0.025 0.000 0.893 556 N CB -0.918 37.577 38.487 0.014 0.000 0.975 556 N HN 0.350 nan 8.380 nan 0.000 0.451 557 N N -0.648 118.071 118.700 0.031 0.000 2.965 557 N HA -0.178 4.562 4.740 0.000 0.000 0.232 557 N C -0.837 174.693 175.510 0.035 0.000 0.913 557 N CA 1.318 54.377 53.050 0.015 0.000 0.981 557 N CB -1.436 37.050 38.487 -0.002 0.000 1.077 557 N HN 0.579 nan 8.380 nan 0.000 0.589 558 D N 1.104 121.552 120.400 0.080 0.000 2.423 558 D HA 0.388 5.028 4.640 0.000 0.000 0.255 558 D C 0.122 176.537 176.300 0.192 0.000 1.174 558 D CA -0.171 53.881 54.000 0.087 0.000 1.008 558 D CB 0.594 41.417 40.800 0.039 0.000 1.101 558 D HN 0.322 nan 8.370 nan 0.000 0.516 559 N N 0.321 119.115 118.700 0.156 0.000 2.242 559 N HA 0.311 5.052 4.740 0.000 0.000 0.292 559 N C -1.315 174.314 175.510 0.200 0.000 1.125 559 N CA -0.743 52.420 53.050 0.188 0.000 0.783 559 N CB 2.000 40.505 38.487 0.031 0.000 1.558 559 N HN 0.249 nan 8.380 nan 0.000 0.472 560 K N 0.799 121.389 120.400 0.316 0.000 2.397 560 K HA 0.160 4.480 4.320 0.000 0.000 0.253 560 K C -0.494 176.158 176.600 0.087 0.000 0.932 560 K CA -0.646 55.751 56.287 0.185 0.000 0.795 560 K CB 2.252 34.899 32.500 0.245 0.000 1.159 560 K HN 0.683 nan 8.250 nan 0.000 0.424 561 E N 2.001 122.199 120.200 -0.003 0.000 2.277 561 E HA 0.156 4.506 4.350 0.000 0.000 0.274 561 E C -0.338 176.242 176.600 -0.034 0.000 1.022 561 E CA -0.465 55.891 56.400 -0.075 0.000 0.853 561 E CB 1.351 30.945 29.700 -0.177 0.000 1.086 561 E HN 0.527 nan 8.360 nan 0.000 0.397 562 S N 3.013 118.679 115.700 -0.056 0.000 2.608 562 S HA 0.176 4.647 4.470 0.000 0.000 0.261 562 S C 0.455 175.047 174.600 -0.014 0.000 1.314 562 S CA -0.761 57.431 58.200 -0.013 0.000 0.992 562 S CB 0.281 63.458 63.200 -0.039 0.000 0.935 562 S HN 0.544 nan 8.310 nan 0.000 0.564 563 N N 1.419 120.139 118.700 0.034 0.000 2.340 563 N HA 0.143 4.883 4.740 0.000 0.000 0.236 563 N C 0.379 175.939 175.510 0.083 0.000 1.296 563 N CA 0.328 53.413 53.050 0.059 0.000 0.896 563 N CB 0.335 38.869 38.487 0.078 0.000 1.127 563 N HN 0.907 nan 8.380 nan 0.000 0.442 564 T N -2.241 112.398 114.554 0.143 0.000 2.882 564 T HA 0.287 4.637 4.350 0.000 0.000 0.287 564 T C 0.703 175.527 174.700 0.207 0.000 1.014 564 T CA -0.865 61.370 62.100 0.226 0.000 1.049 564 T CB 0.396 69.499 68.868 0.391 0.000 1.001 564 T HN 0.475 nan 8.240 nan 0.000 0.525 565 S N 1.934 117.784 115.700 0.250 0.000 2.596 565 S HA 0.530 5.001 4.470 0.000 0.000 0.260 565 S C 0.755 175.494 174.600 0.231 0.000 1.336 565 S CA -0.603 57.742 58.200 0.241 0.000 0.993 565 S CB -0.226 63.160 63.200 0.310 0.000 0.923 565 S HN 1.348 nan 8.310 nan 0.000 0.567 566 A N 1.158 124.110 122.820 0.219 0.000 2.448 566 A HA 0.253 4.573 4.320 0.000 0.000 0.239 566 A C 0.547 178.288 177.584 0.261 0.000 1.080 566 A CA -0.330 51.832 52.037 0.209 0.000 0.779 566 A CB -0.306 18.813 19.000 0.198 0.000 1.026 566 A HN 0.833 nan 8.150 nan 0.000 0.499 567 K N -0.271 120.256 120.400 0.212 0.000 2.524 567 K HA 0.100 4.421 4.320 0.000 0.000 0.279 567 K C -1.091 175.718 176.600 0.348 0.000 0.993 567 K CA 0.994 57.417 56.287 0.228 0.000 1.030 567 K CB 0.168 32.753 32.500 0.141 0.000 0.891 567 K HN 0.504 nan 8.250 nan 0.000 0.488 568 F N 4.134 124.227 119.950 0.237 0.000 2.553 568 F HA 0.155 4.682 4.527 0.000 0.000 0.335 568 F C -1.011 174.969 175.800 0.300 0.000 1.148 568 F CA -1.093 57.079 58.000 0.287 0.000 0.963 568 F CB 0.722 39.954 39.000 0.387 0.000 1.217 568 F HN 0.421 nan 8.300 nan 0.000 0.441 569 Y N 7.097 127.233 120.300 -0.274 0.000 2.393 569 Y HA 0.412 4.962 4.550 0.000 0.000 0.338 569 Y C -0.775 174.942 175.900 -0.305 0.000 1.029 569 Y CA -0.641 57.347 58.100 -0.186 0.000 1.239 569 Y CB 0.882 39.243 38.460 -0.165 0.000 1.170 569 Y HN 0.583 nan 8.280 nan 0.000 0.515 570 L N 7.131 128.027 121.223 -0.544 0.000 2.385 570 L HA 0.266 4.606 4.340 0.000 0.000 0.285 570 L C -0.372 176.171 176.870 -0.545 0.000 1.125 570 L CA -0.023 54.655 54.840 -0.270 0.000 0.890 570 L CB -0.126 42.002 42.059 0.116 0.000 1.251 570 L HN 0.730 nan 8.230 nan 0.000 0.445 571 Q N 6.376 126.006 119.800 -0.283 0.000 2.364 571 Q HA 0.329 4.669 4.340 0.000 0.000 0.267 571 Q C -2.243 173.741 176.000 -0.028 0.000 0.999 571 Q CA -1.146 54.617 55.803 -0.066 0.000 0.886 571 Q CB 0.785 29.549 28.738 0.043 0.000 1.243 571 Q HN 0.441 nan 8.270 nan 0.000 0.415 572 P HA 0.094 nan 4.420 nan 0.000 0.272 572 P C -0.032 177.286 177.300 0.030 0.000 1.230 572 P CA -0.008 63.106 63.100 0.024 0.000 0.788 572 P CB 0.751 32.473 31.700 0.038 0.000 0.949 573 G N 0.870 109.684 108.800 0.024 0.000 2.623 573 G HA2 -0.056 3.904 3.960 0.000 0.000 0.214 573 G HA3 -0.056 3.904 3.960 0.000 0.000 0.214 573 G C 1.485 176.396 174.900 0.018 0.000 1.138 573 G CA 0.705 45.818 45.100 0.022 0.000 0.794 573 G HN 0.551 nan 8.290 nan 0.000 0.535 574 A N 1.437 124.268 122.820 0.019 0.000 1.915 574 A HA 0.049 4.369 4.320 0.000 0.000 0.220 574 A C 2.628 180.220 177.584 0.013 0.000 1.198 574 A CA 2.449 54.495 52.037 0.015 0.000 0.647 574 A CB -0.729 18.281 19.000 0.016 0.000 0.825 574 A HN 0.881 nan 8.150 nan 0.000 0.456 575 A N -1.418 121.412 122.820 0.017 0.000 2.238 575 A HA 0.484 4.805 4.320 0.000 0.000 0.208 575 A C 0.696 178.288 177.584 0.012 0.000 1.177 575 A CA -0.107 51.938 52.037 0.013 0.000 0.804 575 A CB -0.295 18.713 19.000 0.014 0.000 0.823 575 A HN 0.415 nan 8.150 nan 0.000 0.482 576 L N 1.027 122.258 121.223 0.013 0.000 2.289 576 L HA 0.302 4.643 4.340 0.000 0.000 0.285 576 L C -0.820 176.053 176.870 0.004 0.000 1.049 576 L CA -0.981 53.866 54.840 0.012 0.000 0.804 576 L CB 1.109 43.179 42.059 0.018 0.000 1.195 576 L HN 0.073 nan 8.230 nan 0.000 0.428 577 D N 3.711 124.111 120.400 0.000 0.000 2.372 577 D HA 0.204 4.844 4.640 0.000 0.000 0.243 577 D C -2.077 174.217 176.300 -0.010 0.000 1.121 577 D CA -0.872 53.125 54.000 -0.005 0.000 0.898 577 D CB 0.694 41.490 40.800 -0.007 0.000 1.202 577 D HN 0.246 nan 8.370 nan 0.000 0.428 578 P HA 0.103 nan 4.420 nan 0.000 0.271 578 P C -0.045 177.238 177.300 -0.029 0.000 1.220 578 P CA -0.304 62.783 63.100 -0.021 0.000 0.768 578 P CB 0.470 32.160 31.700 -0.017 0.000 0.848 579 M N 4.562 124.136 119.600 -0.042 0.000 2.242 579 M HA 0.230 4.711 4.480 0.000 0.000 0.344 579 M C -2.032 174.240 176.300 -0.047 0.000 1.140 579 M CA -2.229 53.037 55.300 -0.058 0.000 1.160 579 M CB -0.165 32.387 32.600 -0.080 0.000 1.491 579 M HN 0.185 nan 8.290 nan 0.000 0.459 580 P HA 0.122 nan 4.420 nan 0.000 0.267 580 P C -0.620 176.683 177.300 0.005 0.000 1.205 580 P CA -0.213 62.884 63.100 -0.006 0.000 0.765 580 P CB 0.194 31.903 31.700 0.014 0.000 0.828 581 V N 6.619 126.541 119.914 0.013 0.000 2.455 581 V HA 0.152 4.272 4.120 0.000 0.000 0.273 581 V C -1.742 174.388 176.094 0.060 0.000 1.045 581 V CA -1.355 60.954 62.300 0.015 0.000 0.976 581 V CB 0.240 32.069 31.823 0.010 0.000 0.993 581 V HN 0.550 nan 8.190 nan 0.000 0.475 582 P HA 0.176 nan 4.420 nan 0.000 0.272 582 P C -0.424 176.936 177.300 0.099 0.000 1.223 582 P CA -0.329 62.825 63.100 0.090 0.000 0.784 582 P CB 0.626 32.255 31.700 -0.118 0.000 0.923 583 E N 1.840 122.134 120.200 0.156 0.000 2.055 583 E HA 0.246 4.596 4.350 0.000 0.000 0.274 583 E C -1.066 175.647 176.600 0.188 0.000 0.949 583 E CA -0.826 55.657 56.400 0.138 0.000 0.775 583 E CB 0.247 30.017 29.700 0.116 0.000 1.097 583 E HN 0.209 nan 8.360 nan 0.000 0.404 584 L N 6.435 127.750 121.223 0.153 0.000 2.315 584 L HA 0.277 4.617 4.340 0.000 0.000 0.283 584 L C -0.804 176.157 176.870 0.151 0.000 1.089 584 L CA 0.139 55.086 54.840 0.178 0.000 0.833 584 L CB 0.426 42.563 42.059 0.130 0.000 1.170 584 L HN 0.594 nan 8.230 nan 0.000 0.442 585 L N 3.184 124.510 121.223 0.170 0.000 2.488 585 L HA 0.369 4.709 4.340 0.000 0.000 0.249 585 L C 0.623 177.557 176.870 0.107 0.000 1.151 585 L CA -1.146 53.766 54.840 0.120 0.000 0.806 585 L CB 0.154 42.275 42.059 0.103 0.000 1.261 585 L HN 0.469 nan 8.230 nan 0.000 0.484 586 E N 1.209 121.455 120.200 0.077 0.000 2.502 586 E HA 0.061 4.411 4.350 0.000 0.000 0.261 586 E C -0.355 176.288 176.600 0.072 0.000 0.974 586 E CA 0.375 56.815 56.400 0.067 0.000 0.936 586 E CB 0.446 30.175 29.700 0.048 0.000 0.926 586 E HN 0.293 nan 8.360 nan 0.000 0.459 587 I N 2.324 122.917 120.570 0.038 0.000 2.533 587 I HA -0.066 4.105 4.170 0.000 0.000 0.284 587 I C 1.278 177.399 176.117 0.006 0.000 1.109 587 I CA 0.355 61.633 61.300 -0.036 0.000 1.412 587 I CB 0.286 38.210 38.000 -0.128 0.000 1.396 587 I HN 0.313 nan 8.210 nan 0.000 0.543 588 E N 7.455 127.672 120.200 0.028 0.000 2.129 588 E HA 0.078 4.428 4.350 0.000 0.000 0.283 588 E C -0.578 176.057 176.600 0.058 0.000 1.080 588 E CA -0.383 56.067 56.400 0.083 0.000 0.867 588 E CB 0.546 30.363 29.700 0.195 0.000 1.056 588 E HN 0.492 nan 8.360 nan 0.000 0.404 589 E N 4.831 125.071 120.200 0.067 0.000 1.802 589 E HA -0.042 4.309 4.350 0.000 0.000 0.265 589 E C -0.092 176.563 176.600 0.092 0.000 1.168 589 E CA -0.133 56.310 56.400 0.071 0.000 1.033 589 E CB 0.216 29.952 29.700 0.060 0.000 1.095 589 E HN 0.604 nan 8.360 nan 0.000 0.436 590 Y N 2.824 123.108 120.300 -0.027 0.000 2.286 590 Y HA -0.140 4.410 4.550 0.000 0.000 0.293 590 Y C 0.843 176.732 175.900 -0.018 0.000 1.124 590 Y CA 1.190 59.276 58.100 -0.024 0.000 1.178 590 Y CB 0.576 39.008 38.460 -0.046 0.000 1.010 590 Y HN 0.383 nan 8.280 nan 0.000 0.536 591 S N -1.912 113.781 115.700 -0.011 0.000 2.757 591 S HA 0.224 4.695 4.470 0.000 0.000 0.285 591 S C 0.328 174.931 174.600 0.004 0.000 1.196 591 S CA -0.496 57.650 58.200 -0.089 0.000 0.856 591 S CB 1.017 64.139 63.200 -0.130 0.000 1.212 591 S HN 0.205 nan 8.310 nan 0.000 0.516 592 E N 0.654 120.851 120.200 -0.004 0.000 2.265 592 E HA -0.038 4.313 4.350 0.000 0.000 0.196 592 E C 0.874 177.500 176.600 0.044 0.000 0.996 592 E CA 1.552 57.966 56.400 0.023 0.000 0.832 592 E CB -0.132 29.575 29.700 0.012 0.000 0.756 592 E HN 0.775 nan 8.360 nan 0.000 0.491 593 T N -3.438 111.141 114.554 0.041 0.000 3.209 593 T HA 0.617 4.967 4.350 0.000 0.000 0.295 593 T C -0.108 174.600 174.700 0.012 0.000 0.977 593 T CA -0.172 61.947 62.100 0.032 0.000 0.922 593 T CB 0.959 69.840 68.868 0.021 0.000 1.152 593 T HN 0.091 nan 8.240 nan 0.000 0.527 594 A N 0.951 123.802 122.820 0.051 0.000 2.587 594 A HA 0.914 5.234 4.320 0.000 0.000 0.293 594 A C -0.804 176.799 177.584 0.031 0.000 1.087 594 A CA -0.554 51.493 52.037 0.017 0.000 0.692 594 A CB 1.764 20.821 19.000 0.095 0.000 1.291 594 A HN 1.148 nan 8.150 nan 0.000 0.407 595 V N -1.710 118.137 119.914 -0.113 0.000 3.102 595 V HA 0.925 5.045 4.120 0.000 0.000 0.312 595 V C -1.028 174.896 176.094 -0.284 0.000 1.135 595 V CA -0.802 61.412 62.300 -0.143 0.000 1.022 595 V CB 1.587 33.262 31.823 -0.247 0.000 1.056 595 V HN 0.953 nan 8.190 nan 0.000 0.436 596 V N 3.339 123.103 119.914 -0.250 0.000 2.448 596 V HA 0.483 4.604 4.120 0.000 0.000 0.295 596 V C -0.081 175.790 176.094 -0.373 0.000 1.025 596 V CA -0.524 61.567 62.300 -0.348 0.000 0.859 596 V CB 1.418 33.029 31.823 -0.353 0.000 0.988 596 V HN 0.815 nan 8.190 nan 0.000 0.431 597 L N 4.967 125.983 121.223 -0.344 0.000 2.305 597 L HA 0.529 4.869 4.340 0.000 0.000 0.281 597 L C -0.403 176.365 176.870 -0.171 0.000 1.085 597 L CA -0.305 54.435 54.840 -0.167 0.000 0.813 597 L CB 0.477 42.536 42.059 -0.000 0.000 1.157 597 L HN 0.674 nan 8.230 nan 0.000 0.436 598 H N 1.411 120.563 119.070 0.136 0.000 2.524 598 H HA 0.576 5.132 4.556 0.000 0.000 0.353 598 H C -0.913 174.548 175.328 0.222 0.000 1.136 598 H CA -0.377 55.695 56.048 0.041 0.000 1.193 598 H CB 1.727 31.455 29.762 -0.056 0.000 1.558 598 H HN 0.619 nan 8.280 nan 0.000 0.515 599 W N 0.976 122.295 121.300 0.031 0.000 3.025 599 W HA 0.693 5.353 4.660 0.000 0.000 0.343 599 W C -1.496 175.008 176.519 -0.024 0.000 1.246 599 W CA -1.086 56.251 57.345 -0.014 0.000 1.178 599 W CB 0.705 30.123 29.460 -0.071 0.000 1.463 599 W HN 0.639 nan 8.180 nan 0.000 0.578 600 S N 0.931 116.759 115.700 0.213 0.000 2.599 600 S HA 0.817 5.287 4.470 0.000 0.000 0.287 600 S C -1.376 173.345 174.600 0.201 0.000 1.105 600 S CA -0.982 57.278 58.200 0.101 0.000 0.899 600 S CB 1.554 64.784 63.200 0.050 0.000 1.100 600 S HN 0.692 nan 8.310 nan 0.000 0.482 601 L N 1.700 123.007 121.223 0.141 0.000 2.331 601 L HA 0.717 5.057 4.340 0.000 0.000 0.275 601 L C 0.834 177.751 176.870 0.077 0.000 1.022 601 L CA -1.146 53.776 54.840 0.138 0.000 0.812 601 L CB 1.672 43.817 42.059 0.143 0.000 1.257 601 L HN 1.037 nan 8.230 nan 0.000 0.435 602 A N 1.217 124.076 122.820 0.066 0.000 2.492 602 A HA 0.110 4.430 4.320 0.000 0.000 0.236 602 A C 1.294 178.896 177.584 0.029 0.000 1.078 602 A CA 0.422 52.483 52.037 0.041 0.000 0.773 602 A CB 0.239 19.260 19.000 0.035 0.000 1.023 602 A HN 0.928 nan 8.150 nan 0.000 0.504 603 S N 0.007 115.719 115.700 0.019 0.000 2.469 603 S HA -0.112 4.358 4.470 0.000 0.000 0.238 603 S C 0.495 175.099 174.600 0.007 0.000 0.998 603 S CA 1.416 59.623 58.200 0.011 0.000 0.957 603 S CB -0.288 62.917 63.200 0.008 0.000 0.764 603 S HN 0.710 nan 8.310 nan 0.000 0.514 604 D N 1.885 122.290 120.400 0.009 0.000 2.340 604 D HA 0.319 4.959 4.640 0.000 0.000 0.217 604 D C 0.419 176.719 176.300 0.000 0.000 1.081 604 D CA 0.250 54.253 54.000 0.004 0.000 0.842 604 D CB 0.126 40.930 40.800 0.006 0.000 0.934 604 D HN 0.541 nan 8.370 nan 0.000 0.511 605 A N 1.478 124.299 122.820 0.002 0.000 2.396 605 A HA 0.084 4.404 4.320 0.000 0.000 0.279 605 A C 0.022 177.587 177.584 -0.032 0.000 1.165 605 A CA -0.288 51.746 52.037 -0.004 0.000 0.824 605 A CB 0.360 19.372 19.000 0.021 0.000 1.100 605 A HN -0.168 nan 8.150 nan 0.000 0.516 606 D N 2.553 122.930 120.400 -0.039 0.000 2.383 606 D HA 0.075 4.716 4.640 0.000 0.000 0.245 606 D C 0.985 177.225 176.300 -0.100 0.000 1.263 606 D CA 0.285 54.249 54.000 -0.060 0.000 0.936 606 D CB 0.319 41.103 40.800 -0.026 0.000 1.053 606 D HN 0.684 nan 8.370 nan 0.000 0.507 607 E N 1.764 121.859 120.200 -0.175 0.000 2.347 607 E HA -0.155 4.195 4.350 0.000 0.000 0.196 607 E C 0.829 177.282 176.600 -0.246 0.000 1.008 607 E CA 0.418 56.680 56.400 -0.230 0.000 0.852 607 E CB 0.255 29.783 29.700 -0.287 0.000 0.783 607 E HN 0.543 nan 8.360 nan 0.000 0.505 608 H N -0.381 118.627 119.070 -0.103 0.000 2.529 608 H HA 0.011 4.567 4.556 0.000 0.000 0.277 608 H C 1.811 177.071 175.328 -0.114 0.000 0.999 608 H CA 0.573 56.560 56.048 -0.101 0.000 1.256 608 H CB 0.214 29.942 29.762 -0.058 0.000 1.402 608 H HN 0.219 nan 8.280 nan 0.000 0.566 609 L N 0.298 121.509 121.223 -0.020 0.000 2.395 609 L HA 0.077 4.418 4.340 0.000 0.000 0.218 609 L C 0.595 177.367 176.870 -0.162 0.000 1.130 609 L CA 0.404 55.202 54.840 -0.071 0.000 0.826 609 L CB 0.092 42.111 42.059 -0.067 0.000 0.941 609 L HN 0.034 nan 8.230 nan 0.000 0.451 610 I N -0.515 119.919 120.570 -0.227 0.000 2.331 610 I HA 0.063 4.233 4.170 0.000 0.000 0.292 610 I C 1.160 176.993 176.117 -0.474 0.000 0.998 610 I CA -0.129 60.928 61.300 -0.404 0.000 1.267 610 I CB 1.793 39.525 38.000 -0.447 0.000 1.386 610 I HN -0.101 nan 8.210 nan 0.000 0.476 611 T N 3.812 117.940 114.554 -0.708 0.000 2.976 611 T HA 0.232 4.582 4.350 0.000 0.000 0.257 611 T C 0.717 174.903 174.700 -0.856 0.000 1.051 611 T CA 0.706 62.376 62.100 -0.716 0.000 1.141 611 T CB 0.320 68.754 68.868 -0.723 0.000 0.881 611 T HN 0.902 nan 8.240 nan 0.000 0.461 612 G N -0.768 107.190 108.800 -1.403 0.000 2.364 612 G HA2 0.510 4.471 3.960 0.000 0.000 0.286 612 G HA3 0.510 4.471 3.960 0.000 0.000 0.286 612 G C -2.253 171.939 174.900 -1.180 0.000 1.241 612 G CA -0.918 43.604 45.100 -0.963 0.000 0.887 612 G HN 0.173 nan 8.290 nan 0.000 0.484 613 Y N -0.649 119.599 120.300 -0.086 0.000 2.442 613 Y HA 0.622 5.172 4.550 0.000 0.000 0.344 613 Y C -0.879 175.113 175.900 0.154 0.000 0.976 613 Y CA -0.755 57.341 58.100 -0.007 0.000 1.040 613 Y CB 2.216 40.529 38.460 -0.244 0.000 1.228 613 Y HN 0.495 nan 8.280 nan 0.000 0.451 614 Y N 1.621 122.159 120.300 0.396 0.000 2.326 614 Y HA 0.651 5.201 4.550 0.000 0.000 0.337 614 Y C 0.228 176.380 175.900 0.421 0.000 1.023 614 Y CA -1.132 57.151 58.100 0.306 0.000 1.143 614 Y CB 1.288 39.896 38.460 0.246 0.000 1.183 614 Y HN 0.682 nan 8.280 nan 0.000 0.485 615 A N 4.652 127.827 122.820 0.592 0.000 2.305 615 A HA 0.615 4.935 4.320 0.000 0.000 0.322 615 A C -1.604 176.329 177.584 0.581 0.000 1.187 615 A CA -0.475 51.899 52.037 0.561 0.000 0.825 615 A CB 0.265 19.560 19.000 0.493 0.000 1.164 615 A HN 0.831 nan 8.150 nan 0.000 0.498 616 Y N 1.443 121.870 120.300 0.211 0.000 2.341 616 Y HA 0.538 5.088 4.550 0.000 0.000 0.338 616 Y C -0.442 175.572 175.900 0.190 0.000 0.965 616 Y CA -0.592 57.520 58.100 0.020 0.000 1.108 616 Y CB 1.757 39.906 38.460 -0.518 0.000 1.180 616 Y HN 0.772 nan 8.280 nan 0.000 0.458 617 Y N 1.264 121.759 120.300 0.324 0.000 2.581 617 Y HA 0.833 5.383 4.550 0.000 0.000 0.337 617 Y C -1.331 174.737 175.900 0.279 0.000 1.108 617 Y CA -1.688 56.508 58.100 0.161 0.000 1.033 617 Y CB 1.611 39.928 38.460 -0.238 0.000 1.318 617 Y HN 0.658 nan 8.280 nan 0.000 0.459 618 R N 0.498 121.124 120.500 0.209 0.000 2.733 618 R HA 0.640 4.980 4.340 0.000 0.000 0.272 618 R C -3.542 172.844 176.300 0.144 0.000 1.029 618 R CA -2.277 53.916 56.100 0.155 0.000 0.888 618 R CB 1.607 31.758 30.300 -0.248 0.000 1.251 618 R HN 0.368 nan 8.270 nan 0.000 0.464 619 P HA -0.014 nan 4.420 nan 0.000 0.264 619 P C -0.423 176.765 177.300 -0.186 0.000 1.193 619 P CA 0.145 63.067 63.100 -0.297 0.000 0.763 619 P CB 0.722 32.267 31.700 -0.259 0.000 0.810 620 S N 1.994 117.592 115.700 -0.170 0.000 2.549 620 S HA 0.292 4.763 4.470 0.000 0.000 0.283 620 S C 0.907 175.450 174.600 -0.095 0.000 1.320 620 S CA 0.422 58.567 58.200 -0.090 0.000 1.058 620 S CB -0.004 63.178 63.200 -0.029 0.000 0.882 620 S HN 0.776 nan 8.310 nan 0.000 0.498 621 S N 0.303 115.951 115.700 -0.086 0.000 2.596 621 S HA -0.249 4.221 4.470 0.000 0.000 0.260 621 S C 0.347 174.885 174.600 -0.103 0.000 1.282 621 S CA 0.775 58.926 58.200 -0.081 0.000 1.357 621 S CB -2.904 60.260 63.200 -0.060 0.000 1.674 621 S HN 2.358 nan 8.310 nan 0.000 0.641 622 S N 1.169 116.790 115.700 -0.132 0.000 2.576 622 S HA 0.751 5.221 4.470 0.000 0.000 0.276 622 S C 1.169 175.664 174.600 -0.175 0.000 1.339 622 S CA 0.011 58.125 58.200 -0.143 0.000 1.039 622 S CB 1.416 64.524 63.200 -0.153 0.000 0.902 622 S HN 1.735 nan 8.310 nan 0.000 0.516 623 A N 3.096 125.825 122.820 -0.151 0.000 2.275 623 A HA 0.493 4.813 4.320 0.000 0.000 0.212 623 A C 1.148 178.621 177.584 -0.186 0.000 1.201 623 A CA 0.119 52.065 52.037 -0.153 0.000 0.843 623 A CB -0.882 18.055 19.000 -0.105 0.000 0.873 623 A HN 1.115 nan 8.150 nan 0.000 0.492 624 G N -0.284 108.382 108.800 -0.224 0.000 2.572 624 G HA2 0.432 4.392 3.960 0.000 0.000 0.261 624 G HA3 0.432 4.392 3.960 0.000 0.000 0.261 624 G C -0.198 174.488 174.900 -0.357 0.000 1.197 624 G CA -0.484 44.462 45.100 -0.257 0.000 0.870 624 G HN 0.262 nan 8.290 nan 0.000 0.548 625 E N -0.557 119.443 120.200 -0.333 0.000 2.418 625 E HA 0.028 4.378 4.350 0.000 0.000 0.261 625 E C -0.511 175.805 176.600 -0.472 0.000 1.070 625 E CA 0.221 56.428 56.400 -0.322 0.000 0.931 625 E CB 0.538 30.112 29.700 -0.210 0.000 0.954 625 E HN 0.412 nan 8.360 nan 0.000 0.439 626 Y N 0.496 120.616 120.300 -0.300 0.000 2.610 626 Y HA -0.033 4.517 4.550 0.000 0.000 0.332 626 Y C 0.682 176.277 175.900 -0.507 0.000 1.201 626 Y CA 0.283 58.176 58.100 -0.346 0.000 1.465 626 Y CB 0.193 38.574 38.460 -0.133 0.000 1.283 626 Y HN 0.303 nan 8.280 nan 0.000 0.563 627 F N 3.860 123.614 119.950 -0.327 0.000 2.471 627 F HA 0.178 4.705 4.527 0.000 0.000 0.353 627 F C 0.326 175.809 175.800 -0.529 0.000 1.113 627 F CA -0.212 57.474 58.000 -0.524 0.000 1.262 627 F CB 0.444 38.871 39.000 -0.956 0.000 1.146 627 F HN 0.267 nan 8.300 nan 0.000 0.578 628 K N 2.321 122.606 120.400 -0.192 0.000 2.208 628 K HA 0.872 5.192 4.320 0.000 0.000 0.247 628 K C -0.846 175.762 176.600 0.014 0.000 0.953 628 K CA -0.882 55.270 56.287 -0.224 0.000 0.837 628 K CB 2.015 34.257 32.500 -0.430 0.000 1.131 628 K HN 0.642 nan 8.250 nan 0.000 0.431 629 A N 0.874 123.805 122.820 0.184 0.000 2.539 629 A HA 0.699 5.019 4.320 0.000 0.000 0.296 629 A C -1.041 176.798 177.584 0.427 0.000 1.073 629 A CA -0.612 51.604 52.037 0.297 0.000 0.700 629 A CB 1.560 20.790 19.000 0.384 0.000 1.296 629 A HN 0.515 nan 8.150 nan 0.000 0.405 630 T N 1.629 116.399 114.554 0.361 0.000 2.807 630 T HA 0.603 4.953 4.350 0.000 0.000 0.279 630 T C -0.667 174.041 174.700 0.014 0.000 0.993 630 T CA -0.083 62.190 62.100 0.289 0.000 0.970 630 T CB 1.055 70.053 68.868 0.217 0.000 0.950 630 T HN 0.621 nan 8.240 nan 0.000 0.441 631 I N 2.306 122.773 120.570 -0.172 0.000 2.465 631 I HA 0.422 4.592 4.170 0.000 0.000 0.291 631 I C -0.364 175.726 176.117 -0.045 0.000 1.014 631 I CA -0.698 60.362 61.300 -0.399 0.000 1.093 631 I CB 1.391 38.791 38.000 -1.000 0.000 1.267 631 I HN 0.582 nan 8.210 nan 0.000 0.431 632 E N 5.317 125.494 120.200 -0.038 0.000 2.266 632 E HA 0.626 4.977 4.350 0.000 0.000 0.277 632 E C -0.403 176.187 176.600 -0.015 0.000 1.018 632 E CA -0.435 55.954 56.400 -0.018 0.000 0.840 632 E CB 1.486 31.188 29.700 0.003 0.000 1.082 632 E HN 0.914 nan 8.360 nan 0.000 0.395 633 G N 0.978 109.741 108.800 -0.062 0.000 3.400 633 G HA2 0.034 3.994 3.960 0.000 0.000 0.679 633 G HA3 0.034 3.994 3.960 0.000 0.000 0.679 633 G C 0.327 175.242 174.900 0.025 0.000 1.239 633 G CA -0.372 44.716 45.100 -0.021 0.000 1.049 633 G HN 0.556 nan 8.290 nan 0.000 0.539 634 A N 2.050 124.788 122.820 -0.136 0.000 1.978 634 A HA -0.051 4.269 4.320 0.000 0.000 0.220 634 A C 1.769 179.360 177.584 0.012 0.000 1.170 634 A CA 2.195 54.139 52.037 -0.155 0.000 0.636 634 A CB -0.436 18.346 19.000 -0.364 0.000 0.810 634 A HN 0.896 nan 8.150 nan 0.000 0.448 635 H N -0.355 118.777 119.070 0.104 0.000 2.551 635 H HA 0.332 4.888 4.556 0.000 0.000 0.266 635 H C 1.226 176.557 175.328 0.005 0.000 0.977 635 H CA 0.355 56.428 56.048 0.043 0.000 1.163 635 H CB -0.561 29.198 29.762 -0.004 0.000 1.381 635 H HN 0.514 nan 8.280 nan 0.000 0.581 636 A N 1.602 124.521 122.820 0.165 0.000 2.540 636 A HA 0.114 4.434 4.320 0.000 0.000 0.239 636 A C 1.089 178.454 177.584 -0.366 0.000 1.061 636 A CA 0.153 52.186 52.037 -0.007 0.000 0.758 636 A CB 0.424 19.510 19.000 0.143 0.000 0.991 636 A HN 0.247 nan 8.150 nan 0.000 0.502 637 R N 0.192 120.218 120.500 -0.790 0.000 2.541 637 R HA 0.161 4.501 4.340 0.000 0.000 0.332 637 R C -0.214 175.032 176.300 -1.756 0.000 0.951 637 R CA 0.845 56.030 56.100 -1.525 0.000 1.136 637 R CB -0.036 29.818 30.300 -0.745 0.000 1.449 637 R HN 0.903 nan 8.270 nan 0.000 0.531 638 S N -0.618 114.404 115.700 -1.129 0.000 2.588 638 S HA 0.711 5.182 4.470 0.000 0.000 0.275 638 S C -1.258 173.301 174.600 -0.068 0.000 1.130 638 S CA -0.711 57.110 58.200 -0.632 0.000 0.855 638 S CB 2.470 65.391 63.200 -0.464 0.000 1.116 638 S HN 0.014 nan 8.310 nan 0.000 0.472 639 F N 1.654 121.550 119.950 -0.091 0.000 2.787 639 F HA 0.503 5.030 4.527 0.000 0.000 0.340 639 F C -0.645 175.063 175.800 -0.153 0.000 1.232 639 F CA -1.336 56.663 58.000 -0.001 0.000 1.051 639 F CB 1.695 40.815 39.000 0.199 0.000 1.330 639 F HN 0.901 nan 8.300 nan 0.000 0.522 640 K N 6.672 127.060 120.400 -0.020 0.000 2.383 640 K HA 0.412 4.732 4.320 0.000 0.000 0.286 640 K C -0.708 175.561 176.600 -0.550 0.000 1.051 640 K CA -0.281 55.814 56.287 -0.321 0.000 0.974 640 K CB 0.405 32.724 32.500 -0.302 0.000 0.968 640 K HN 0.474 nan 8.250 nan 0.000 0.475 641 I N 4.179 124.381 120.570 -0.614 0.000 2.306 641 I HA 0.377 4.547 4.170 0.000 0.000 0.288 641 I C -0.084 175.772 176.117 -0.436 0.000 1.036 641 I CA -0.341 60.562 61.300 -0.660 0.000 1.221 641 I CB 0.238 37.790 38.000 -0.747 0.000 1.385 641 I HN 0.684 nan 8.210 nan 0.000 0.472 642 A N 8.847 131.467 122.820 -0.334 0.000 2.594 642 A HA 0.911 5.231 4.320 0.000 0.000 0.295 642 A C -2.776 174.706 177.584 -0.170 0.000 1.071 642 A CA -0.877 51.035 52.037 -0.209 0.000 0.685 642 A CB 1.762 20.682 19.000 -0.133 0.000 1.285 642 A HN 0.515 nan 8.150 nan 0.000 0.405 643 P HA 0.703 nan 4.420 nan 0.000 0.288 643 P C -1.084 176.140 177.300 -0.126 0.000 1.267 643 P CA -0.284 62.757 63.100 -0.099 0.000 0.815 643 P CB 1.101 32.768 31.700 -0.055 0.000 0.989 644 L N 1.129 122.288 121.223 -0.106 0.000 2.301 644 L HA 0.417 4.757 4.340 0.000 0.000 0.264 644 L C 0.653 177.566 176.870 0.071 0.000 1.016 644 L CA -1.240 53.542 54.840 -0.096 0.000 0.821 644 L CB 1.532 43.404 42.059 -0.313 0.000 1.346 644 L HN 0.286 nan 8.230 nan 0.000 0.429 645 E N 0.759 121.093 120.200 0.223 0.000 2.383 645 E HA 0.145 4.495 4.350 0.000 0.000 0.264 645 E C -0.442 176.264 176.600 0.176 0.000 1.050 645 E CA -0.076 56.431 56.400 0.179 0.000 0.896 645 E CB 0.798 30.600 29.700 0.170 0.000 0.982 645 E HN 0.435 nan 8.360 nan 0.000 0.424 646 T N 1.301 115.917 114.554 0.103 0.000 2.926 646 T HA 0.241 4.591 4.350 0.000 0.000 0.307 646 T C 0.735 175.486 174.700 0.085 0.000 1.059 646 T CA 0.635 62.786 62.100 0.085 0.000 1.122 646 T CB 0.508 69.407 68.868 0.051 0.000 0.972 646 T HN 0.555 nan 8.240 nan 0.000 0.545 647 A N 2.314 125.183 122.820 0.082 0.000 2.798 647 A HA -0.163 4.157 4.320 0.000 0.000 0.282 647 A C 0.696 178.313 177.584 0.056 0.000 1.464 647 A CA 1.096 53.170 52.037 0.063 0.000 0.844 647 A CB -2.396 16.626 19.000 0.037 0.000 1.006 647 A HN 0.751 nan 8.150 nan 0.000 0.577 648 T N 0.117 114.725 114.554 0.091 0.000 2.797 648 T HA 0.571 4.921 4.350 0.000 0.000 0.279 648 T C 0.001 174.702 174.700 0.003 0.000 0.991 648 T CA -0.113 61.980 62.100 -0.012 0.000 0.979 648 T CB 1.256 70.065 68.868 -0.099 0.000 0.943 648 T HN 0.538 nan 8.240 nan 0.000 0.444 649 M N 4.255 123.804 119.600 -0.084 0.000 2.184 649 M HA 0.365 4.846 4.480 0.000 0.000 0.351 649 M C -1.681 174.521 176.300 -0.164 0.000 1.395 649 M CA -0.043 55.247 55.300 -0.017 0.000 1.117 649 M CB -0.338 32.256 32.600 -0.010 0.000 1.708 649 M HN 0.550 nan 8.290 nan 0.000 0.468 650 Y N 2.744 123.109 120.300 0.108 0.000 2.468 650 Y HA 0.494 5.044 4.550 0.000 0.000 0.342 650 Y C -0.207 175.662 175.900 -0.051 0.000 1.021 650 Y CA -0.751 57.326 58.100 -0.038 0.000 1.079 650 Y CB 1.535 39.913 38.460 -0.136 0.000 1.226 650 Y HN 0.623 nan 8.280 nan 0.000 0.460 651 E N 2.080 122.249 120.200 -0.052 0.000 2.183 651 E HA 0.645 4.995 4.350 0.000 0.000 0.271 651 E C -1.890 174.667 176.600 -0.071 0.000 0.919 651 E CA -0.688 55.751 56.400 0.066 0.000 0.781 651 E CB 1.703 31.471 29.700 0.113 0.000 1.140 651 E HN 0.357 nan 8.360 nan 0.000 0.402 652 F N 1.354 121.445 119.950 0.235 0.000 2.565 652 F HA 0.474 5.001 4.527 0.000 0.000 0.313 652 F C -0.102 175.757 175.800 0.098 0.000 1.091 652 F CA -0.870 57.255 58.000 0.208 0.000 0.915 652 F CB 2.276 41.361 39.000 0.143 0.000 1.208 652 F HN 0.524 nan 8.300 nan 0.000 0.453 653 K N 1.519 122.038 120.400 0.199 0.000 2.512 653 K HA 0.905 5.225 4.320 0.000 0.000 0.263 653 K C -2.325 174.347 176.600 0.119 0.000 0.966 653 K CA -1.049 55.272 56.287 0.057 0.000 0.851 653 K CB 2.933 35.316 32.500 -0.195 0.000 1.395 653 K HN 0.591 nan 8.250 nan 0.000 0.440 654 L N 1.201 122.505 121.223 0.136 0.000 2.409 654 L HA 0.396 4.737 4.340 0.000 0.000 0.262 654 L C -1.635 175.313 176.870 0.129 0.000 0.992 654 L CA -0.089 54.828 54.840 0.127 0.000 0.817 654 L CB 2.391 44.377 42.059 -0.122 0.000 1.350 654 L HN 0.906 nan 8.230 nan 0.000 0.411 655 Q N 1.481 121.351 119.800 0.118 0.000 2.451 655 Q HA 0.721 5.061 4.340 0.000 0.000 0.281 655 Q C -1.216 174.819 176.000 0.058 0.000 1.099 655 Q CA -0.827 54.964 55.803 -0.021 0.000 0.806 655 Q CB 1.895 30.467 28.738 -0.276 0.000 1.419 655 Q HN 0.648 nan 8.270 nan 0.000 0.427 656 S N 0.962 116.641 115.700 -0.034 0.000 2.617 656 S HA 0.757 5.228 4.470 0.000 0.000 0.269 656 S C -0.359 174.127 174.600 -0.189 0.000 1.292 656 S CA -0.557 57.474 58.200 -0.281 0.000 1.010 656 S CB 0.320 63.328 63.200 -0.321 0.000 0.944 656 S HN 0.639 nan 8.310 nan 0.000 0.536 657 F N -0.902 118.770 119.950 -0.463 0.000 2.645 657 F HA 0.848 5.376 4.527 0.000 0.000 0.310 657 F C -0.583 175.039 175.800 -0.297 0.000 1.102 657 F CA -0.633 57.158 58.000 -0.348 0.000 0.952 657 F CB 1.191 39.884 39.000 -0.512 0.000 1.326 657 F HN 0.886 nan 8.300 nan 0.000 0.456 658 S N 1.229 116.907 115.700 -0.036 0.000 2.806 658 S HA 0.782 5.252 4.470 0.000 0.000 0.306 658 S C 0.528 175.246 174.600 0.197 0.000 1.167 658 S CA -0.410 57.746 58.200 -0.074 0.000 0.847 658 S CB 1.048 64.197 63.200 -0.085 0.000 1.216 658 S HN 1.478 nan 8.310 nan 0.000 0.532 659 A N 0.409 123.323 122.820 0.158 0.000 1.933 659 A HA 0.281 4.601 4.320 0.000 0.000 0.218 659 A C 2.110 179.837 177.584 0.239 0.000 1.175 659 A CA 1.881 54.056 52.037 0.229 0.000 0.628 659 A CB -1.446 17.670 19.000 0.194 0.000 0.814 659 A HN 1.418 nan 8.150 nan 0.000 0.444 660 A N -1.215 121.697 122.820 0.154 0.000 2.095 660 A HA 0.464 4.784 4.320 0.000 0.000 0.212 660 A C 1.089 178.745 177.584 0.121 0.000 1.162 660 A CA 1.234 53.349 52.037 0.129 0.000 0.753 660 A CB -0.176 18.865 19.000 0.069 0.000 0.840 660 A HN 1.095 nan 8.150 nan 0.000 0.468 661 S N -3.030 112.736 115.700 0.110 0.000 2.661 661 S HA 0.752 5.223 4.470 0.000 0.000 0.268 661 S C -0.768 173.885 174.600 0.088 0.000 1.162 661 S CA -0.201 58.050 58.200 0.086 0.000 0.817 661 S CB 0.989 64.212 63.200 0.038 0.000 1.141 661 S HN 1.512 nan 8.310 nan 0.000 0.477 662 A N 1.031 123.878 122.820 0.046 0.000 2.486 662 A HA 0.869 5.190 4.320 0.000 0.000 0.300 662 A C 0.100 177.631 177.584 -0.089 0.000 1.048 662 A CA -0.238 51.811 52.037 0.020 0.000 0.696 662 A CB 1.346 20.401 19.000 0.092 0.000 1.278 662 A HN 1.914 nan 8.150 nan 0.000 0.405 663 S N 1.393 117.017 115.700 -0.127 0.000 2.596 663 S HA 0.275 4.745 4.470 0.000 0.000 0.260 663 S C 0.094 174.518 174.600 -0.293 0.000 1.336 663 S CA -0.245 57.859 58.200 -0.160 0.000 0.993 663 S CB 0.050 63.178 63.200 -0.119 0.000 0.923 663 S HN 0.695 nan 8.310 nan 0.000 0.567 664 E N 0.063 120.132 120.200 -0.218 0.000 2.418 664 E HA 0.112 4.462 4.350 0.000 0.000 0.261 664 E C -0.645 175.791 176.600 -0.273 0.000 1.070 664 E CA 0.221 56.480 56.400 -0.235 0.000 0.931 664 E CB 0.197 29.850 29.700 -0.078 0.000 0.954 664 E HN 0.546 nan 8.360 nan 0.000 0.439 665 F N 1.142 121.036 119.950 -0.094 0.000 2.450 665 F HA -0.022 4.505 4.527 0.000 0.000 0.339 665 F C 1.627 177.384 175.800 -0.072 0.000 1.146 665 F CA -0.334 57.589 58.000 -0.129 0.000 1.267 665 F CB 0.638 39.514 39.000 -0.206 0.000 1.178 665 F HN 0.401 nan 8.300 nan 0.000 0.585 666 S N 2.126 117.918 115.700 0.153 0.000 2.611 666 S HA 0.448 4.918 4.470 0.000 0.000 0.252 666 S C 0.141 174.801 174.600 0.100 0.000 1.369 666 S CA -0.743 57.517 58.200 0.100 0.000 0.975 666 S CB 0.345 63.590 63.200 0.075 0.000 0.937 666 S HN 0.870 nan 8.310 nan 0.000 0.584 667 A N -0.041 122.828 122.820 0.083 0.000 2.406 667 A HA 0.469 4.789 4.320 0.000 0.000 0.243 667 A C -0.040 177.588 177.584 0.074 0.000 1.082 667 A CA -0.576 51.504 52.037 0.073 0.000 0.786 667 A CB -0.300 18.744 19.000 0.073 0.000 1.029 667 A HN 0.930 nan 8.150 nan 0.000 0.495 668 L N 2.022 123.283 121.223 0.064 0.000 2.325 668 L HA 0.282 4.622 4.340 0.000 0.000 0.284 668 L C -0.163 176.785 176.870 0.130 0.000 1.089 668 L CA 0.408 55.300 54.840 0.088 0.000 0.836 668 L CB 0.058 42.160 42.059 0.072 0.000 1.184 668 L HN 0.511 nan 8.230 nan 0.000 0.444 669 K N 4.684 125.196 120.400 0.186 0.000 2.156 669 K HA 0.471 4.791 4.320 0.000 0.000 0.254 669 K C -0.772 176.003 176.600 0.292 0.000 0.950 669 K CA -0.583 55.822 56.287 0.197 0.000 0.849 669 K CB 1.824 34.425 32.500 0.167 0.000 1.100 669 K HN 0.596 nan 8.250 nan 0.000 0.434 670 Q N 0.168 120.110 119.800 0.236 0.000 2.257 670 Q HA 0.725 5.065 4.340 0.000 0.000 0.262 670 Q C -0.174 175.985 176.000 0.265 0.000 0.997 670 Q CA -1.049 54.918 55.803 0.273 0.000 0.873 670 Q CB 2.300 31.140 28.738 0.171 0.000 1.312 670 Q HN 0.799 nan 8.270 nan 0.000 0.450 671 G N 1.077 110.087 108.800 0.349 0.000 2.702 671 G HA2 0.393 4.353 3.960 0.000 0.000 0.296 671 G HA3 0.393 4.353 3.960 0.000 0.000 0.296 671 G C -1.698 173.395 174.900 0.322 0.000 1.463 671 G CA -0.607 44.654 45.100 0.268 0.000 0.890 671 G HN 0.312 nan 8.290 nan 0.000 0.534 672 R N 0.643 121.271 120.500 0.215 0.000 2.562 672 R HA 0.632 4.972 4.340 0.000 0.000 0.298 672 R C 0.632 177.042 176.300 0.185 0.000 0.961 672 R CA -0.342 55.884 56.100 0.210 0.000 0.881 672 R CB 1.502 31.879 30.300 0.128 0.000 1.159 672 R HN 0.790 nan 8.270 nan 0.000 0.450 673 T N 0.657 115.342 114.554 0.218 0.000 2.900 673 T HA 0.096 4.446 4.350 0.000 0.000 0.307 673 T C 0.462 175.220 174.700 0.096 0.000 1.065 673 T CA -0.436 61.752 62.100 0.146 0.000 1.105 673 T CB 0.778 69.741 68.868 0.158 0.000 0.979 673 T HN 0.490 nan 8.240 nan 0.000 0.544 674 Q N 0.951 120.787 119.800 0.060 0.000 2.454 674 Q HA 0.248 4.588 4.340 0.000 0.000 0.247 674 Q C 0.551 176.572 176.000 0.034 0.000 1.028 674 Q CA -0.405 55.419 55.803 0.035 0.000 0.910 674 Q CB 0.610 29.352 28.738 0.006 0.000 1.276 674 Q HN 0.500 nan 8.270 nan 0.000 0.489 675 R N 1.502 122.016 120.500 0.024 0.000 2.500 675 R HA 0.324 4.664 4.340 0.000 0.000 0.275 675 R C -2.092 174.215 176.300 0.012 0.000 1.051 675 R CA -1.686 54.427 56.100 0.021 0.000 1.088 675 R CB -0.177 30.134 30.300 0.017 0.000 1.063 675 R HN 0.490 nan 8.270 nan 0.000 0.511 676 P HA 0.000 nan 4.420 nan 0.000 0.216 676 P CA 0.000 63.103 63.100 0.006 0.000 0.800 676 P CB 0.000 31.705 31.700 0.008 0.000 0.726