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_B 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 0.000 174.527 174.600 -0.122 0.000 1.055 464 S CA 0.000 58.155 58.200 -0.074 0.000 1.107 464 S CB 0.000 63.194 63.200 -0.010 0.000 0.593 465 T N 2.666 117.099 114.554 -0.201 0.000 2.937 465 T HA 0.504 4.853 4.350 -0.000 0.000 0.297 465 T C -1.199 173.424 174.700 -0.129 0.000 0.991 465 T CA -0.461 61.405 62.100 -0.391 0.000 0.990 465 T CB 0.857 69.087 68.868 -1.064 0.000 0.991 465 T HN 0.626 nan 8.240 nan 0.000 0.440 466 Y N 5.502 125.846 120.300 0.074 0.000 2.350 466 Y HA 0.413 4.963 4.550 -0.000 0.000 0.340 466 Y C -1.966 174.134 175.900 0.334 0.000 1.006 466 Y CA -1.899 56.315 58.100 0.190 0.000 1.166 466 Y CB 1.323 39.913 38.460 0.216 0.000 1.168 466 Y HN 0.511 nan 8.280 nan 0.000 0.502 467 P HA 0.113 nan 4.420 nan 0.000 0.274 467 P C -2.736 174.814 177.300 0.417 0.000 1.231 467 P CA -1.421 61.864 63.100 0.309 0.000 0.790 467 P CB 0.568 32.330 31.700 0.104 0.000 0.951 468 P HA 0.051 nan 4.420 nan 0.000 0.272 468 P C 0.060 177.519 177.300 0.265 0.000 1.240 468 P CA 0.127 63.447 63.100 0.367 0.000 0.791 468 P CB 0.058 31.889 31.700 0.218 0.000 0.978 469 T N -2.415 112.320 114.554 0.302 0.000 2.849 469 T HA 0.399 4.749 4.350 -0.000 0.000 0.284 469 T C -2.468 172.334 174.700 0.170 0.000 1.004 469 T CA -2.157 60.084 62.100 0.235 0.000 1.021 469 T CB -0.422 68.595 68.868 0.249 0.000 1.013 469 T HN 0.189 nan 8.240 nan 0.000 0.527 470 P HA 0.243 nan 4.420 nan 0.000 0.267 470 P C -2.337 175.045 177.300 0.136 0.000 1.205 470 P CA -1.165 62.003 63.100 0.113 0.000 0.765 470 P CB -0.382 31.391 31.700 0.122 0.000 0.828 471 P HA 0.071 nan 4.420 nan 0.000 0.275 471 P C -0.668 176.697 177.300 0.109 0.000 1.228 471 P CA 0.102 63.280 63.100 0.131 0.000 0.786 471 P CB 0.808 32.530 31.700 0.037 0.000 0.927 472 N N 0.894 119.651 118.700 0.096 0.000 2.430 472 N HA 0.344 5.084 4.740 -0.000 0.000 0.292 472 N C -0.794 174.687 175.510 -0.049 0.000 1.051 472 N CA -0.549 52.536 53.050 0.059 0.000 0.917 472 N CB 1.854 40.395 38.487 0.089 0.000 1.164 472 N HN 0.152 nan 8.380 nan 0.000 0.484 473 V N 0.984 120.834 119.914 -0.106 0.000 2.495 473 V HA 0.527 4.647 4.120 -0.000 0.000 0.298 473 V C 0.345 176.281 176.094 -0.263 0.000 1.031 473 V CA -0.675 61.390 62.300 -0.391 0.000 0.871 473 V CB 1.490 32.860 31.823 -0.754 0.000 0.988 473 V HN 0.832 nan 8.190 nan 0.000 0.432 474 T N 1.468 115.866 114.554 -0.261 0.000 2.900 474 T HA 0.607 4.957 4.350 -0.000 0.000 0.295 474 T C -0.577 174.097 174.700 -0.044 0.000 1.044 474 T CA -0.901 61.195 62.100 -0.006 0.000 0.995 474 T CB 2.018 70.977 68.868 0.150 0.000 1.072 474 T HN 0.699 nan 8.240 nan 0.000 0.473 475 R N 2.421 123.041 120.500 0.201 0.000 2.265 475 R HA 0.450 4.790 4.340 -0.000 0.000 0.314 475 R C 0.254 176.628 176.300 0.122 0.000 1.053 475 R CA -0.594 55.631 56.100 0.208 0.000 0.931 475 R CB 0.352 30.867 30.300 0.358 0.000 1.024 475 R HN 0.816 nan 8.270 nan 0.000 0.457 476 L N 2.213 123.472 121.223 0.059 0.000 2.286 476 L HA 0.138 4.478 4.340 -0.000 0.000 0.203 476 L C 0.745 177.637 176.870 0.036 0.000 1.068 476 L CA 0.447 55.318 54.840 0.051 0.000 0.811 476 L CB 0.067 42.145 42.059 0.032 0.000 0.989 476 L HN 0.778 nan 8.230 nan 0.000 0.467 477 S N -2.967 112.756 115.700 0.039 0.000 2.752 477 S HA 0.219 4.689 4.470 -0.000 0.000 0.284 477 S C -0.213 174.411 174.600 0.040 0.000 1.189 477 S CA -0.663 57.557 58.200 0.032 0.000 0.835 477 S CB 1.035 64.251 63.200 0.027 0.000 1.192 477 S HN -0.064 nan 8.310 nan 0.000 0.506 478 D N 0.822 121.241 120.400 0.032 0.000 2.354 478 D HA 0.062 4.702 4.640 -0.000 0.000 0.216 478 D C 0.586 176.905 176.300 0.033 0.000 0.970 478 D CA 1.268 55.286 54.000 0.030 0.000 0.905 478 D CB -0.007 40.807 40.800 0.025 0.000 0.903 478 D HN 0.687 nan 8.370 nan 0.000 0.508 479 E N -1.161 119.054 120.200 0.024 0.000 2.862 479 E HA 0.144 4.494 4.350 -0.000 0.000 0.204 479 E C -0.604 175.977 176.600 -0.031 0.000 0.966 479 E CA -0.158 56.245 56.400 0.005 0.000 1.257 479 E CB 0.925 30.633 29.700 0.013 0.000 1.053 479 E HN 0.061 nan 8.360 nan 0.000 0.487 480 S N -0.379 115.306 115.700 -0.025 0.000 2.550 480 S HA 0.704 5.174 4.470 -0.000 0.000 0.270 480 S C -0.554 173.993 174.600 -0.089 0.000 1.145 480 S CA -0.913 57.246 58.200 -0.068 0.000 0.852 480 S CB 1.913 65.093 63.200 -0.034 0.000 1.119 480 S HN 0.108 nan 8.310 nan 0.000 0.465 481 V N -0.823 118.968 119.914 -0.205 0.000 3.001 481 V HA 0.906 5.025 4.120 -0.000 0.000 0.314 481 V C -0.641 175.245 176.094 -0.346 0.000 1.099 481 V CA -1.001 61.101 62.300 -0.329 0.000 0.989 481 V CB 1.727 33.156 31.823 -0.658 0.000 1.040 481 V HN 1.018 nan 8.190 nan 0.000 0.434 482 M N 3.064 122.444 119.600 -0.368 0.000 2.363 482 M HA 0.699 5.179 4.480 -0.000 0.000 0.343 482 M C -1.196 174.865 176.300 -0.399 0.000 1.165 482 M CA -0.379 54.659 55.300 -0.436 0.000 1.046 482 M CB 1.252 33.429 32.600 -0.704 0.000 1.648 482 M HN 0.745 nan 8.290 nan 0.000 0.452 483 L N 4.585 125.634 121.223 -0.291 0.000 2.334 483 L HA 0.663 5.002 4.340 -0.000 0.000 0.276 483 L C -0.466 176.428 176.870 0.041 0.000 1.014 483 L CA -0.767 53.997 54.840 -0.127 0.000 0.815 483 L CB 1.906 43.923 42.059 -0.069 0.000 1.268 483 L HN 0.672 nan 8.230 nan 0.000 0.428 484 R N 2.161 122.723 120.500 0.103 0.000 2.575 484 R HA 0.592 4.932 4.340 -0.000 0.000 0.293 484 R C -1.570 174.883 176.300 0.256 0.000 0.983 484 R CA -0.627 55.506 56.100 0.055 0.000 0.887 484 R CB 2.382 32.675 30.300 -0.011 0.000 1.184 484 R HN 0.687 nan 8.270 nan 0.000 0.445 485 W N 2.658 123.948 121.300 -0.018 0.000 3.003 485 W HA 0.683 5.343 4.660 -0.000 0.000 0.362 485 W C -1.381 175.198 176.519 0.100 0.000 1.213 485 W CA -1.234 56.116 57.345 0.008 0.000 1.157 485 W CB 0.937 30.351 29.460 -0.076 0.000 1.493 485 W HN 0.525 nan 8.180 nan 0.000 0.589 486 M N 0.624 120.421 119.600 0.328 0.000 2.683 486 M HA 0.818 5.298 4.480 -0.000 0.000 0.274 486 M C -2.123 174.467 176.300 0.483 0.000 1.272 486 M CA -1.163 54.312 55.300 0.293 0.000 0.833 486 M CB 2.286 34.986 32.600 0.167 0.000 1.708 486 M HN 0.267 nan 8.290 nan 0.000 0.463 487 V N 1.795 122.029 119.914 0.533 0.000 2.350 487 V HA 0.490 4.610 4.120 -0.000 0.000 0.285 487 V C -2.371 173.946 176.094 0.372 0.000 1.014 487 V CA -1.557 61.090 62.300 0.579 0.000 0.831 487 V CB 1.501 33.830 31.823 0.844 0.000 1.000 487 V HN 0.698 nan 8.190 nan 0.000 0.433 488 P HA 0.153 nan 4.420 nan 0.000 0.268 488 P C -0.247 176.821 177.300 -0.387 0.000 1.205 488 P CA -0.365 62.620 63.100 -0.191 0.000 0.771 488 P CB 0.469 31.916 31.700 -0.421 0.000 0.858 489 R N 3.237 123.372 120.500 -0.608 0.000 2.522 489 R HA 0.169 4.509 4.340 -0.000 0.000 0.284 489 R C -0.085 175.817 176.300 -0.663 0.000 1.032 489 R CA 0.506 55.900 56.100 -1.177 0.000 1.049 489 R CB -0.452 29.157 30.300 -1.151 0.000 0.956 489 R HN 0.700 nan 8.270 nan 0.000 0.422 490 N N 0.644 119.102 118.700 -0.404 0.000 2.961 490 N HA 0.139 4.879 4.740 -0.000 0.000 0.245 490 N C -1.414 174.197 175.510 0.168 0.000 1.404 490 N CA -0.928 52.083 53.050 -0.066 0.000 0.880 490 N CB 1.333 39.799 38.487 -0.035 0.000 1.461 490 N HN 0.326 nan 8.380 nan 0.000 0.510 491 D N -0.732 119.749 120.400 0.135 0.000 2.342 491 D HA 0.274 4.914 4.640 -0.000 0.000 0.221 491 D C 0.679 177.062 176.300 0.138 0.000 1.101 491 D CA 0.189 54.274 54.000 0.142 0.000 0.837 491 D CB 0.025 40.879 40.800 0.090 0.000 0.938 491 D HN 0.602 nan 8.370 nan 0.000 0.508 492 G N -0.400 108.502 108.800 0.169 0.000 2.543 492 G HA2 0.438 4.398 3.960 -0.000 0.000 0.267 492 G HA3 0.438 4.398 3.960 -0.000 0.000 0.267 492 G C -0.020 174.952 174.900 0.120 0.000 1.406 492 G CA -0.682 44.494 45.100 0.126 0.000 1.048 492 G HN 0.112 nan 8.290 nan 0.000 0.548 493 L N 1.511 122.782 121.223 0.080 0.000 2.525 493 L HA 0.143 4.483 4.340 -0.000 0.000 0.278 493 L C -1.793 175.173 176.870 0.160 0.000 1.218 493 L CA -1.116 53.780 54.840 0.093 0.000 0.878 493 L CB 0.359 42.455 42.059 0.061 0.000 1.127 493 L HN 0.256 nan 8.230 nan 0.000 0.492 494 P HA 0.227 nan 4.420 nan 0.000 0.272 494 P C -0.619 176.580 177.300 -0.168 0.000 1.230 494 P CA -0.162 62.861 63.100 -0.127 0.000 0.788 494 P CB 0.698 32.283 31.700 -0.192 0.000 0.949 495 I N 0.917 121.192 120.570 -0.491 0.000 2.412 495 I HA 0.148 4.317 4.170 -0.000 0.000 0.296 495 I C 1.112 176.904 176.117 -0.541 0.000 0.987 495 I CA -0.531 60.399 61.300 -0.617 0.000 1.180 495 I CB 1.881 39.438 38.000 -0.738 0.000 1.340 495 I HN 0.095 nan 8.210 nan 0.000 0.455 496 V N 6.060 125.745 119.914 -0.383 0.000 2.788 496 V HA 0.217 4.337 4.120 -0.000 0.000 0.241 496 V C 0.363 176.350 176.094 -0.177 0.000 1.083 496 V CA 0.682 62.855 62.300 -0.212 0.000 1.103 496 V CB 0.244 31.978 31.823 -0.148 0.000 0.800 496 V HN 0.687 nan 8.190 nan 0.000 0.476 497 I N -4.241 116.147 120.570 -0.303 0.000 3.095 497 I HA 0.645 4.814 4.170 -0.000 0.000 0.310 497 I C -1.472 174.340 176.117 -0.508 0.000 1.196 497 I CA -0.912 60.234 61.300 -0.257 0.000 0.985 497 I CB 2.367 40.308 38.000 -0.099 0.000 1.250 497 I HN -0.112 nan 8.210 nan 0.000 0.446 498 F N 1.603 121.505 119.950 -0.081 0.000 2.507 498 F HA 0.678 5.205 4.527 -0.000 0.000 0.327 498 F C 0.059 175.772 175.800 -0.144 0.000 1.068 498 F CA -0.644 57.262 58.000 -0.156 0.000 0.965 498 F CB 1.678 40.569 39.000 -0.180 0.000 1.192 498 F HN 0.240 nan 8.300 nan 0.000 0.476 499 K N 1.365 121.775 120.400 0.017 0.000 2.259 499 K HA 0.695 5.015 4.320 -0.000 0.000 0.249 499 K C -1.273 175.266 176.600 -0.102 0.000 0.942 499 K CA -0.800 55.463 56.287 -0.039 0.000 0.816 499 K CB 2.633 35.098 32.500 -0.059 0.000 1.155 499 K HN 0.347 nan 8.250 nan 0.000 0.428 500 V N 2.690 122.566 119.914 -0.064 0.000 2.459 500 V HA 0.342 4.461 4.120 -0.000 0.000 0.295 500 V C -0.307 175.807 176.094 0.034 0.000 1.029 500 V CA -0.733 61.536 62.300 -0.052 0.000 0.874 500 V CB 1.648 33.468 31.823 -0.006 0.000 0.985 500 V HN 0.597 nan 8.190 nan 0.000 0.438 501 Q N 3.436 123.266 119.800 0.050 0.000 2.377 501 Q HA 0.671 5.011 4.340 -0.000 0.000 0.271 501 Q C -1.656 174.574 176.000 0.382 0.000 1.077 501 Q CA -0.728 55.145 55.803 0.116 0.000 0.820 501 Q CB 3.063 31.765 28.738 -0.060 0.000 1.347 501 Q HN 0.828 nan 8.270 nan 0.000 0.444 502 Y N -1.392 119.094 120.300 0.311 0.000 2.581 502 Y HA 0.785 5.335 4.550 -0.000 0.000 0.345 502 Y C -1.231 174.669 175.900 0.001 0.000 1.036 502 Y CA -1.371 56.773 58.100 0.074 0.000 1.042 502 Y CB 1.436 39.696 38.460 -0.333 0.000 1.289 502 Y HN 0.644 nan 8.280 nan 0.000 0.471 503 R N 2.245 122.657 120.500 -0.146 0.000 2.668 503 R HA 0.620 4.959 4.340 -0.000 0.000 0.272 503 R C -1.700 174.496 176.300 -0.174 0.000 1.019 503 R CA -1.016 54.883 56.100 -0.336 0.000 0.894 503 R CB 1.866 31.581 30.300 -0.975 0.000 1.228 503 R HN 0.826 nan 8.270 nan 0.000 0.460 504 M N 2.502 122.004 119.600 -0.164 0.000 2.219 504 M HA 0.132 4.611 4.480 -0.000 0.000 0.353 504 M C -0.167 175.988 176.300 -0.242 0.000 1.304 504 M CA -0.403 54.731 55.300 -0.278 0.000 1.115 504 M CB 1.453 33.875 32.600 -0.297 0.000 1.664 504 M HN 0.405 nan 8.290 nan 0.000 0.459 505 V N 3.357 123.150 119.914 -0.201 0.000 2.715 505 V HA 0.158 4.278 4.120 -0.000 0.000 0.299 505 V C 1.270 177.300 176.094 -0.107 0.000 1.054 505 V CA 1.256 63.475 62.300 -0.134 0.000 1.077 505 V CB 1.003 32.786 31.823 -0.067 0.000 0.972 505 V HN 1.151 nan 8.190 nan 0.000 0.484 506 G N 3.705 112.450 108.800 -0.093 0.000 2.225 506 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.272 506 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.272 506 G C 1.001 175.863 174.900 -0.063 0.000 0.996 506 G CA 0.983 46.044 45.100 -0.066 0.000 0.710 506 G HN 0.706 nan 8.290 nan 0.000 0.522 507 K N -1.304 119.045 120.400 -0.085 0.000 2.172 507 K HA 0.169 4.489 4.320 -0.000 0.000 0.203 507 K C 0.965 177.518 176.600 -0.079 0.000 1.040 507 K CA 0.346 56.589 56.287 -0.074 0.000 0.974 507 K CB 0.357 32.806 32.500 -0.085 0.000 0.857 507 K HN 0.177 nan 8.250 nan 0.000 0.464 508 R N 1.135 121.570 120.500 -0.109 0.000 4.298 508 R HA -0.009 4.331 4.340 -0.000 0.000 0.306 508 R C -1.504 174.700 176.300 -0.160 0.000 0.944 508 R CA -0.229 55.806 56.100 -0.107 0.000 1.258 508 R CB 0.531 30.784 30.300 -0.077 0.000 1.313 508 R HN 0.085 nan 8.270 nan 0.000 0.502 509 K N 3.031 123.315 120.400 -0.193 0.000 2.178 509 K HA -0.117 4.203 4.320 -0.000 0.000 0.256 509 K C -0.701 175.751 176.600 -0.246 0.000 1.258 509 K CA 0.783 56.885 56.287 -0.309 0.000 1.273 509 K CB -0.072 32.280 32.500 -0.247 0.000 0.834 509 K HN 0.231 nan 8.250 nan 0.000 0.447 510 N N 4.258 122.795 118.700 -0.271 0.000 2.573 510 N HA 0.179 4.919 4.740 -0.000 0.000 0.262 510 N C -1.360 174.024 175.510 -0.209 0.000 1.029 510 N CA -0.498 52.455 53.050 -0.162 0.000 0.882 510 N CB 0.468 38.895 38.487 -0.100 0.000 1.204 510 N HN 0.321 nan 8.380 nan 0.000 0.519 511 W N 1.557 122.794 121.300 -0.105 0.000 2.257 511 W HA 0.091 4.750 4.660 -0.000 0.000 0.337 511 W C 0.645 177.028 176.519 -0.226 0.000 1.321 511 W CA -0.102 57.149 57.345 -0.156 0.000 1.267 511 W CB 0.567 29.958 29.460 -0.116 0.000 1.187 511 W HN 0.143 nan 8.180 nan 0.000 0.565 512 Q N 2.066 121.785 119.800 -0.136 0.000 2.309 512 Q HA 0.441 4.781 4.340 -0.000 0.000 0.264 512 Q C -0.549 175.285 176.000 -0.278 0.000 1.008 512 Q CA -0.566 55.026 55.803 -0.352 0.000 0.853 512 Q CB 1.904 30.122 28.738 -0.867 0.000 1.314 512 Q HN 0.321 nan 8.270 nan 0.000 0.448 513 T N 1.513 115.979 114.554 -0.147 0.000 2.807 513 T HA 0.418 4.767 4.350 -0.000 0.000 0.279 513 T C 0.206 174.895 174.700 -0.018 0.000 0.993 513 T CA -0.642 61.418 62.100 -0.066 0.000 0.970 513 T CB 1.183 70.026 68.868 -0.043 0.000 0.950 513 T HN 0.645 nan 8.240 nan 0.000 0.441 514 T N 0.929 115.510 114.554 0.046 0.000 2.849 514 T HA 0.236 4.586 4.350 -0.000 0.000 0.284 514 T C 1.143 175.868 174.700 0.041 0.000 1.004 514 T CA -0.763 61.389 62.100 0.087 0.000 1.021 514 T CB 0.589 69.541 68.868 0.140 0.000 1.013 514 T HN 0.344 nan 8.240 nan 0.000 0.527 515 N N 0.560 119.283 118.700 0.038 0.000 2.457 515 N HA -0.006 4.734 4.740 -0.000 0.000 0.180 515 N C -0.333 175.185 175.510 0.013 0.000 1.050 515 N CA 0.384 53.445 53.050 0.018 0.000 0.906 515 N CB -0.358 38.138 38.487 0.015 0.000 0.968 515 N HN 0.649 nan 8.380 nan 0.000 0.445 516 D N 1.638 122.050 120.400 0.020 0.000 2.450 516 D HA 0.038 4.678 4.640 -0.000 0.000 0.247 516 D C -0.091 176.221 176.300 0.020 0.000 1.162 516 D CA 0.476 54.486 54.000 0.016 0.000 0.879 516 D CB 0.201 41.015 40.800 0.022 0.000 1.163 516 D HN -0.047 nan 8.370 nan 0.000 0.472 517 N N 2.990 121.700 118.700 0.018 0.000 2.699 517 N HA 0.212 4.952 4.740 -0.000 0.000 0.232 517 N C -0.320 175.224 175.510 0.056 0.000 1.027 517 N CA -0.370 52.695 53.050 0.024 0.000 0.920 517 N CB 0.550 39.040 38.487 0.006 0.000 1.148 517 N HN 0.335 nan 8.380 nan 0.000 0.509 518 I N 3.554 124.188 120.570 0.107 0.000 2.494 518 I HA 0.084 4.254 4.170 -0.000 0.000 0.289 518 I C -1.703 174.543 176.117 0.216 0.000 1.106 518 I CA -1.314 60.097 61.300 0.185 0.000 1.369 518 I CB 0.195 38.364 38.000 0.281 0.000 1.410 518 I HN 0.100 nan 8.210 nan 0.000 0.523 519 P HA -0.077 nan 4.420 nan 0.000 0.271 519 P C 0.242 177.712 177.300 0.284 0.000 1.218 519 P CA -0.046 63.165 63.100 0.185 0.000 0.780 519 P CB 0.807 32.613 31.700 0.176 0.000 0.901 520 Y N 3.348 123.703 120.300 0.093 0.000 2.207 520 Y HA -0.051 4.498 4.550 -0.000 0.000 0.287 520 Y C 1.601 177.695 175.900 0.322 0.000 1.156 520 Y CA 2.382 60.608 58.100 0.211 0.000 1.182 520 Y CB -0.725 37.739 38.460 0.006 0.000 0.979 520 Y HN 0.794 nan 8.280 nan 0.000 0.521 521 G N 0.830 109.805 108.800 0.291 0.000 2.750 521 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.228 521 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.228 521 G C -0.707 174.265 174.900 0.119 0.000 1.367 521 G CA -0.077 45.112 45.100 0.150 0.000 0.871 521 G HN 0.369 nan 8.290 nan 0.000 0.560 522 K N 0.743 121.147 120.400 0.006 0.000 2.306 522 K HA 0.624 4.944 4.320 -0.000 0.000 0.236 522 K C -1.861 174.681 176.600 -0.096 0.000 1.013 522 K CA -1.288 54.989 56.287 -0.018 0.000 0.857 522 K CB 2.178 34.671 32.500 -0.011 0.000 1.214 522 K HN 0.501 nan 8.250 nan 0.000 0.449 523 P HA 0.130 nan 4.420 nan 0.000 0.297 523 P C 0.172 177.440 177.300 -0.053 0.000 1.303 523 P CA -0.294 62.776 63.100 -0.050 0.000 0.753 523 P CB 0.793 32.471 31.700 -0.036 0.000 1.281 524 K N -1.076 119.249 120.400 -0.125 0.000 2.057 524 K HA -0.062 4.258 4.320 -0.000 0.000 0.206 524 K C -0.124 176.162 176.600 -0.523 0.000 1.050 524 K CA 1.158 57.232 56.287 -0.355 0.000 0.935 524 K CB -0.013 32.084 32.500 -0.673 0.000 0.715 524 K HN 0.428 nan 8.250 nan 0.000 0.439 525 W N 0.961 122.324 121.300 0.104 0.000 2.883 525 W HA 0.207 4.866 4.660 -0.000 0.000 0.335 525 W C 0.185 176.690 176.519 -0.024 0.000 1.083 525 W CA -1.195 56.178 57.345 0.048 0.000 1.233 525 W CB 1.006 30.495 29.460 0.048 0.000 1.412 525 W HN 0.027 nan 8.180 nan 0.000 0.490 526 N N 0.416 119.205 118.700 0.149 0.000 2.230 526 N HA 0.111 4.851 4.740 -0.000 0.000 0.202 526 N C -0.240 175.299 175.510 0.048 0.000 1.119 526 N CA 0.004 53.076 53.050 0.036 0.000 0.851 526 N CB 0.370 38.808 38.487 -0.081 0.000 0.990 526 N HN 0.282 nan 8.380 nan 0.000 0.497 527 S N -1.616 114.137 115.700 0.089 0.000 2.656 527 S HA 0.345 4.815 4.470 -0.000 0.000 0.273 527 S C 0.168 174.781 174.600 0.023 0.000 1.168 527 S CA -0.684 57.541 58.200 0.043 0.000 0.817 527 S CB 1.160 64.365 63.200 0.009 0.000 1.146 527 S HN -0.170 nan 8.310 nan 0.000 0.475 528 E N 0.501 120.689 120.200 -0.020 0.000 2.265 528 E HA 0.013 4.363 4.350 -0.000 0.000 0.196 528 E C 1.521 178.022 176.600 -0.164 0.000 0.996 528 E CA 0.908 57.262 56.400 -0.077 0.000 0.832 528 E CB -0.533 29.134 29.700 -0.055 0.000 0.756 528 E HN 0.619 nan 8.360 nan 0.000 0.491 529 L N -1.004 120.143 121.223 -0.127 0.000 2.446 529 L HA 0.153 4.493 4.340 -0.000 0.000 0.219 529 L C 1.306 178.049 176.870 -0.212 0.000 1.116 529 L CA 0.466 55.214 54.840 -0.153 0.000 0.844 529 L CB 0.157 42.171 42.059 -0.075 0.000 0.970 529 L HN 0.151 nan 8.230 nan 0.000 0.457 530 G N -0.224 108.472 108.800 -0.174 0.000 2.347 530 G HA2 0.018 3.978 3.960 -0.000 0.000 0.224 530 G HA3 0.018 3.978 3.960 -0.000 0.000 0.224 530 G C -1.617 173.492 174.900 0.347 0.000 1.318 530 G CA -0.696 44.381 45.100 -0.039 0.000 1.016 530 G HN -0.089 nan 8.290 nan 0.000 0.469 531 K N 0.388 121.047 120.400 0.431 0.000 2.471 531 K HA 0.640 4.960 4.320 -0.000 0.000 0.252 531 K C 0.037 176.585 176.600 -0.088 0.000 0.938 531 K CA -0.108 56.257 56.287 0.129 0.000 0.796 531 K CB 1.601 34.160 32.500 0.099 0.000 1.161 531 K HN 0.972 nan 8.250 nan 0.000 0.425 532 S N 2.577 118.097 115.700 -0.300 0.000 2.646 532 S HA 0.650 5.120 4.470 -0.000 0.000 0.276 532 S C -0.453 173.656 174.600 -0.817 0.000 1.222 532 S CA -0.591 57.400 58.200 -0.349 0.000 1.014 532 S CB 0.580 63.664 63.200 -0.194 0.000 0.991 532 S HN 0.391 nan 8.310 nan 0.000 0.533 533 F N -0.628 118.870 119.950 -0.753 0.000 2.613 533 F HA 0.611 5.138 4.527 -0.000 0.000 0.314 533 F C 0.057 175.309 175.800 -0.913 0.000 1.075 533 F CA -0.572 56.816 58.000 -1.018 0.000 0.945 533 F CB 2.768 40.591 39.000 -1.962 0.000 1.310 533 F HN 0.581 nan 8.300 nan 0.000 0.467 534 T N 1.592 115.863 114.554 -0.471 0.000 2.921 534 T HA 0.821 5.171 4.350 -0.000 0.000 0.297 534 T C -1.266 173.275 174.700 -0.265 0.000 1.013 534 T CA -0.759 61.132 62.100 -0.350 0.000 0.990 534 T CB 1.633 70.350 68.868 -0.252 0.000 1.023 534 T HN 0.825 nan 8.240 nan 0.000 0.447 535 A N 2.182 124.900 122.820 -0.169 0.000 2.574 535 A HA 0.841 5.161 4.320 -0.000 0.000 0.297 535 A C -0.245 177.243 177.584 -0.160 0.000 1.062 535 A CA -0.959 51.028 52.037 -0.083 0.000 0.686 535 A CB 1.379 20.486 19.000 0.177 0.000 1.285 535 A HN 0.895 nan 8.150 nan 0.000 0.403 536 S N 0.215 115.802 115.700 -0.188 0.000 2.578 536 S HA 0.762 5.232 4.470 -0.000 0.000 0.283 536 S C -0.448 174.078 174.600 -0.124 0.000 1.195 536 S CA -0.613 57.473 58.200 -0.190 0.000 1.050 536 S CB 1.439 64.545 63.200 -0.157 0.000 1.012 536 S HN 1.142 nan 8.310 nan 0.000 0.511 537 V N 2.617 122.438 119.914 -0.155 0.000 2.487 537 V HA 0.644 4.764 4.120 -0.000 0.000 0.298 537 V C 0.442 176.468 176.094 -0.114 0.000 1.028 537 V CA -0.526 61.706 62.300 -0.113 0.000 0.860 537 V CB 1.289 33.034 31.823 -0.131 0.000 0.991 537 V HN 1.198 nan 8.190 nan 0.000 0.427 538 T N -0.449 114.065 114.554 -0.066 0.000 2.905 538 T HA 0.628 4.978 4.350 -0.000 0.000 0.283 538 T C 0.001 174.668 174.700 -0.054 0.000 1.031 538 T CA -0.308 61.763 62.100 -0.048 0.000 1.002 538 T CB 1.480 70.345 68.868 -0.005 0.000 1.200 538 T HN 0.537 nan 8.240 nan 0.000 0.560 539 D N -0.721 119.661 120.400 -0.029 0.000 3.076 539 D HA -0.114 4.526 4.640 -0.000 0.000 0.218 539 D C -0.344 175.930 176.300 -0.043 0.000 1.156 539 D CA 0.623 54.616 54.000 -0.012 0.000 0.921 539 D CB -1.653 39.157 40.800 0.017 0.000 1.113 539 D HN 0.590 nan 8.370 nan 0.000 0.418 540 L N -0.073 121.079 121.223 -0.119 0.000 2.436 540 L HA 0.195 4.535 4.340 -0.000 0.000 0.265 540 L C 1.231 178.104 176.870 0.006 0.000 1.168 540 L CA -0.151 54.571 54.840 -0.197 0.000 0.815 540 L CB 0.564 42.368 42.059 -0.425 0.000 1.109 540 L HN -0.089 nan 8.230 nan 0.000 0.462 541 K N 2.810 123.291 120.400 0.135 0.000 2.339 541 K HA 0.242 4.562 4.320 -0.000 0.000 0.286 541 K C -2.301 174.484 176.600 0.308 0.000 1.050 541 K CA -1.571 54.844 56.287 0.214 0.000 0.956 541 K CB 0.888 33.497 32.500 0.182 0.000 0.990 541 K HN 0.191 nan 8.250 nan 0.000 0.475 542 P HA 0.023 nan 4.420 nan 0.000 0.272 542 P C -1.182 176.154 177.300 0.059 0.000 1.230 542 P CA 0.089 63.257 63.100 0.113 0.000 0.788 542 P CB 0.498 32.230 31.700 0.053 0.000 0.949 543 Q N -1.750 117.954 119.800 -0.159 0.000 2.478 543 Q HA -0.194 4.146 4.340 -0.000 0.000 0.286 543 Q C -0.328 175.386 176.000 -0.476 0.000 1.299 543 Q CA 0.845 56.428 55.803 -0.366 0.000 0.826 543 Q CB -1.930 26.716 28.738 -0.152 0.000 1.199 543 Q HN 0.629 nan 8.270 nan 0.000 0.451 544 H N -1.224 117.682 119.070 -0.274 0.000 2.865 544 H HA 0.400 4.956 4.556 -0.000 0.000 0.372 544 H C -0.131 175.006 175.328 -0.317 0.000 1.173 544 H CA -0.662 55.239 56.048 -0.245 0.000 1.147 544 H CB 1.882 31.382 29.762 -0.436 0.000 1.805 544 H HN -0.028 nan 8.280 nan 0.000 0.553 545 T N 2.215 116.745 114.554 -0.041 0.000 2.856 545 T HA 0.356 4.705 4.350 -0.000 0.000 0.292 545 T C -0.600 173.936 174.700 -0.273 0.000 0.980 545 T CA -0.215 61.885 62.100 0.001 0.000 1.091 545 T CB 0.059 68.986 68.868 0.098 0.000 0.936 545 T HN 0.240 nan 8.240 nan 0.000 0.503 546 Y N 0.914 121.286 120.300 0.120 0.000 2.536 546 Y HA 0.605 5.155 4.550 -0.000 0.000 0.347 546 Y C 0.648 176.505 175.900 -0.072 0.000 1.000 546 Y CA -1.231 56.816 58.100 -0.090 0.000 1.051 546 Y CB 1.783 40.061 38.460 -0.304 0.000 1.259 546 Y HN 0.371 nan 8.280 nan 0.000 0.468 547 R N 1.225 121.685 120.500 -0.067 0.000 2.778 547 R HA 0.685 5.025 4.340 -0.000 0.000 0.277 547 R C -1.858 174.380 176.300 -0.104 0.000 0.977 547 R CA -0.893 55.233 56.100 0.044 0.000 0.950 547 R CB 1.720 32.064 30.300 0.074 0.000 1.165 547 R HN 0.530 nan 8.270 nan 0.000 0.474 548 F N 0.860 121.008 119.950 0.329 0.000 2.576 548 F HA 0.558 5.085 4.527 -0.000 0.000 0.313 548 F C 0.088 176.022 175.800 0.224 0.000 1.078 548 F CA -0.878 57.304 58.000 0.304 0.000 0.921 548 F CB 1.912 40.984 39.000 0.120 0.000 1.232 548 F HN 0.385 nan 8.300 nan 0.000 0.459 549 R N 1.706 122.371 120.500 0.276 0.000 2.739 549 R HA 0.739 5.079 4.340 -0.000 0.000 0.271 549 R C -2.259 173.939 176.300 -0.169 0.000 1.010 549 R CA -0.869 55.224 56.100 -0.012 0.000 0.897 549 R CB 1.792 31.969 30.300 -0.204 0.000 1.236 549 R HN 0.450 nan 8.270 nan 0.000 0.466 550 I N 2.765 123.161 120.570 -0.290 0.000 2.412 550 I HA 0.398 4.568 4.170 -0.000 0.000 0.296 550 I C -0.615 175.334 176.117 -0.280 0.000 0.987 550 I CA -1.151 59.865 61.300 -0.474 0.000 1.180 550 I CB 1.361 38.812 38.000 -0.915 0.000 1.340 550 I HN 0.545 nan 8.210 nan 0.000 0.455 551 L N 5.269 126.373 121.223 -0.197 0.000 2.356 551 L HA 0.694 5.034 4.340 -0.000 0.000 0.277 551 L C 0.225 177.071 176.870 -0.041 0.000 0.996 551 L CA -0.371 54.406 54.840 -0.104 0.000 0.822 551 L CB 1.727 43.705 42.059 -0.135 0.000 1.256 551 L HN 0.675 nan 8.230 nan 0.000 0.413 552 A N 3.186 125.957 122.820 -0.082 0.000 2.301 552 A HA 0.777 5.097 4.320 -0.000 0.000 0.312 552 A C -0.444 176.849 177.584 -0.486 0.000 1.182 552 A CA -0.522 51.274 52.037 -0.401 0.000 0.826 552 A CB 0.925 19.591 19.000 -0.557 0.000 1.134 552 A HN 0.429 nan 8.150 nan 0.000 0.501 553 V N 3.663 123.261 119.914 -0.526 0.000 2.370 553 V HA 0.282 4.402 4.120 -0.000 0.000 0.279 553 V C -0.579 175.251 176.094 -0.440 0.000 1.029 553 V CA -0.218 61.880 62.300 -0.337 0.000 0.870 553 V CB 0.115 31.821 31.823 -0.195 0.000 0.984 553 V HN 0.806 nan 8.190 nan 0.000 0.451 554 Y N 2.063 122.290 120.300 -0.121 0.000 2.340 554 Y HA 0.187 4.737 4.550 -0.000 0.000 0.327 554 Y C 1.963 177.802 175.900 -0.102 0.000 1.321 554 Y CA 0.220 58.251 58.100 -0.115 0.000 1.433 554 Y CB 0.784 39.200 38.460 -0.073 0.000 1.373 554 Y HN 0.668 nan 8.280 nan 0.000 0.538 555 S N -0.232 115.509 115.700 0.070 0.000 2.474 555 S HA -0.175 4.295 4.470 -0.000 0.000 0.235 555 S C 1.030 175.640 174.600 0.017 0.000 0.997 555 S CA 1.190 59.394 58.200 0.006 0.000 0.949 555 S CB -0.571 62.623 63.200 -0.010 0.000 0.766 555 S HN 0.808 nan 8.310 nan 0.000 0.517 556 N N 1.556 120.282 118.700 0.043 0.000 2.322 556 N HA 0.043 4.783 4.740 -0.000 0.000 0.194 556 N C 0.075 175.598 175.510 0.021 0.000 1.126 556 N CA 0.284 53.346 53.050 0.021 0.000 0.845 556 N CB -0.874 37.618 38.487 0.008 0.000 0.976 556 N HN 0.347 nan 8.380 nan 0.000 0.475 557 N N -0.506 118.214 118.700 0.032 0.000 2.936 557 N HA -0.183 4.557 4.740 -0.000 0.000 0.236 557 N C -0.874 174.656 175.510 0.033 0.000 0.930 557 N CA 1.196 54.257 53.050 0.018 0.000 0.966 557 N CB -1.421 37.066 38.487 -0.000 0.000 1.090 557 N HN 0.504 nan 8.380 nan 0.000 0.592 558 D N 1.514 121.953 120.400 0.065 0.000 2.360 558 D HA 0.239 4.878 4.640 -0.000 0.000 0.242 558 D C 0.297 176.699 176.300 0.170 0.000 1.184 558 D CA 0.082 54.126 54.000 0.073 0.000 0.930 558 D CB 0.529 41.342 40.800 0.021 0.000 1.161 558 D HN 0.336 nan 8.370 nan 0.000 0.447 559 N N 0.637 119.417 118.700 0.134 0.000 2.262 559 N HA 0.379 5.119 4.740 -0.000 0.000 0.295 559 N C -1.290 174.328 175.510 0.181 0.000 1.161 559 N CA -0.784 52.362 53.050 0.161 0.000 0.767 559 N CB 2.173 40.674 38.487 0.023 0.000 1.499 559 N HN 0.256 nan 8.380 nan 0.000 0.476 560 K N 0.443 121.005 120.400 0.271 0.000 2.443 560 K HA 0.129 4.449 4.320 -0.000 0.000 0.252 560 K C -0.770 175.875 176.600 0.075 0.000 0.933 560 K CA -0.634 55.754 56.287 0.169 0.000 0.792 560 K CB 1.824 34.477 32.500 0.254 0.000 1.185 560 K HN 0.659 nan 8.250 nan 0.000 0.425 561 E N 2.458 122.649 120.200 -0.015 0.000 2.283 561 E HA 0.188 4.538 4.350 -0.000 0.000 0.271 561 E C -0.596 175.976 176.600 -0.045 0.000 1.031 561 E CA -0.526 55.824 56.400 -0.083 0.000 0.868 561 E CB 1.452 31.041 29.700 -0.184 0.000 1.094 561 E HN 0.568 nan 8.360 nan 0.000 0.401 562 S N 2.816 118.477 115.700 -0.065 0.000 2.624 562 S HA 0.199 4.669 4.470 -0.000 0.000 0.263 562 S C 0.514 175.101 174.600 -0.021 0.000 1.287 562 S CA -0.815 57.374 58.200 -0.018 0.000 0.990 562 S CB 0.307 63.491 63.200 -0.027 0.000 0.950 562 S HN 0.554 nan 8.310 nan 0.000 0.561 563 N N 1.508 120.224 118.700 0.028 0.000 2.344 563 N HA 0.068 4.808 4.740 -0.000 0.000 0.236 563 N C 0.415 175.972 175.510 0.079 0.000 1.279 563 N CA 0.536 53.618 53.050 0.053 0.000 0.882 563 N CB 0.424 38.955 38.487 0.073 0.000 1.110 563 N HN 0.898 nan 8.380 nan 0.000 0.436 564 T N -1.901 112.734 114.554 0.135 0.000 2.904 564 T HA 0.250 4.600 4.350 -0.000 0.000 0.290 564 T C 0.799 175.623 174.700 0.206 0.000 1.018 564 T CA -0.899 61.331 62.100 0.216 0.000 1.075 564 T CB 0.552 69.654 68.868 0.390 0.000 0.986 564 T HN 0.482 nan 8.240 nan 0.000 0.523 565 S N 2.238 118.087 115.700 0.249 0.000 2.598 565 S HA 0.485 4.954 4.470 -0.000 0.000 0.256 565 S C 0.813 175.556 174.600 0.240 0.000 1.350 565 S CA -0.563 57.783 58.200 0.244 0.000 0.984 565 S CB -0.395 62.992 63.200 0.313 0.000 0.930 565 S HN 1.384 nan 8.310 nan 0.000 0.577 566 A N 0.861 123.818 122.820 0.228 0.000 2.448 566 A HA 0.271 4.591 4.320 -0.000 0.000 0.239 566 A C 0.484 178.236 177.584 0.280 0.000 1.080 566 A CA -0.319 51.850 52.037 0.220 0.000 0.779 566 A CB -0.337 18.788 19.000 0.208 0.000 1.026 566 A HN 0.832 nan 8.150 nan 0.000 0.499 567 K N -0.306 120.230 120.400 0.226 0.000 2.489 567 K HA 0.189 4.509 4.320 -0.000 0.000 0.278 567 K C -1.051 175.758 176.600 0.350 0.000 1.000 567 K CA 0.893 57.322 56.287 0.236 0.000 1.012 567 K CB 0.207 32.791 32.500 0.141 0.000 0.903 567 K HN 0.496 nan 8.250 nan 0.000 0.485 568 F N 4.254 124.359 119.950 0.258 0.000 2.553 568 F HA 0.185 4.712 4.527 -0.000 0.000 0.335 568 F C -1.262 174.738 175.800 0.333 0.000 1.148 568 F CA -1.048 57.139 58.000 0.312 0.000 0.963 568 F CB 0.752 40.005 39.000 0.422 0.000 1.217 568 F HN 0.436 nan 8.300 nan 0.000 0.441 569 Y N 7.208 127.259 120.300 -0.415 0.000 2.365 569 Y HA 0.475 5.024 4.550 -0.000 0.000 0.340 569 Y C -0.931 174.746 175.900 -0.372 0.000 1.016 569 Y CA -0.760 57.180 58.100 -0.267 0.000 1.196 569 Y CB 0.995 39.339 38.460 -0.195 0.000 1.167 569 Y HN 0.595 nan 8.280 nan 0.000 0.509 570 L N 7.453 128.301 121.223 -0.625 0.000 2.385 570 L HA 0.233 4.573 4.340 -0.000 0.000 0.285 570 L C -0.428 176.131 176.870 -0.520 0.000 1.125 570 L CA -0.028 54.639 54.840 -0.288 0.000 0.890 570 L CB -0.191 41.947 42.059 0.132 0.000 1.251 570 L HN 0.617 nan 8.230 nan 0.000 0.445 571 Q N 5.682 125.322 119.800 -0.268 0.000 2.392 571 Q HA 0.258 4.598 4.340 -0.000 0.000 0.262 571 Q C -2.131 173.853 176.000 -0.027 0.000 1.003 571 Q CA -1.529 54.235 55.803 -0.066 0.000 0.888 571 Q CB 0.338 29.104 28.738 0.047 0.000 1.260 571 Q HN 0.460 nan 8.270 nan 0.000 0.435 572 P HA 0.043 nan 4.420 nan 0.000 0.274 572 P C 0.540 177.858 177.300 0.029 0.000 1.231 572 P CA -0.046 63.067 63.100 0.022 0.000 0.790 572 P CB 0.455 32.174 31.700 0.033 0.000 0.951 573 G N 1.414 110.228 108.800 0.024 0.000 2.598 573 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.215 573 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.215 573 G C 1.459 176.372 174.900 0.020 0.000 1.131 573 G CA 0.702 45.816 45.100 0.023 0.000 0.785 573 G HN 0.551 nan 8.290 nan 0.000 0.539 574 A N 1.290 124.122 122.820 0.020 0.000 1.892 574 A HA 0.122 4.442 4.320 -0.000 0.000 0.218 574 A C 2.643 180.236 177.584 0.015 0.000 1.188 574 A CA 2.311 54.358 52.037 0.017 0.000 0.631 574 A CB -0.621 18.389 19.000 0.017 0.000 0.822 574 A HN 0.813 nan 8.150 nan 0.000 0.447 575 A N -1.359 121.472 122.820 0.019 0.000 2.251 575 A HA 0.482 4.801 4.320 -0.000 0.000 0.209 575 A C 0.682 178.275 177.584 0.015 0.000 1.187 575 A CA -0.102 51.945 52.037 0.016 0.000 0.823 575 A CB -0.277 18.733 19.000 0.017 0.000 0.846 575 A HN 0.407 nan 8.150 nan 0.000 0.486 576 L N 1.172 122.405 121.223 0.017 0.000 2.275 576 L HA 0.311 4.651 4.340 -0.000 0.000 0.288 576 L C -0.832 176.043 176.870 0.008 0.000 1.046 576 L CA -0.945 53.905 54.840 0.015 0.000 0.805 576 L CB 1.117 43.190 42.059 0.023 0.000 1.193 576 L HN 0.074 nan 8.230 nan 0.000 0.426 577 D N 4.346 124.748 120.400 0.004 0.000 2.382 577 D HA 0.173 4.813 4.640 -0.000 0.000 0.245 577 D C -1.950 174.346 176.300 -0.006 0.000 1.120 577 D CA -0.739 53.261 54.000 -0.001 0.000 0.890 577 D CB 0.779 41.578 40.800 -0.002 0.000 1.201 577 D HN 0.304 nan 8.370 nan 0.000 0.433 578 P HA 0.053 nan 4.420 nan 0.000 0.269 578 P C -0.109 177.177 177.300 -0.024 0.000 1.209 578 P CA -0.309 62.781 63.100 -0.016 0.000 0.776 578 P CB 0.707 32.400 31.700 -0.013 0.000 0.876 579 M N 2.805 122.383 119.600 -0.036 0.000 2.288 579 M HA 0.303 4.783 4.480 -0.000 0.000 0.334 579 M C -2.136 174.140 176.300 -0.041 0.000 1.150 579 M CA -2.368 52.902 55.300 -0.050 0.000 1.118 579 M CB -0.050 32.507 32.600 -0.071 0.000 1.501 579 M HN 0.129 nan 8.290 nan 0.000 0.462 580 P HA 0.113 nan 4.420 nan 0.000 0.265 580 P C -0.602 176.704 177.300 0.010 0.000 1.222 580 P CA -0.233 62.866 63.100 -0.003 0.000 0.767 580 P CB 0.024 31.732 31.700 0.013 0.000 0.801 581 V N 7.327 127.247 119.914 0.010 0.000 2.479 581 V HA 0.107 4.227 4.120 -0.000 0.000 0.281 581 V C -1.721 174.403 176.094 0.050 0.000 1.031 581 V CA -1.170 61.137 62.300 0.012 0.000 1.038 581 V CB 0.012 31.841 31.823 0.009 0.000 0.981 581 V HN 0.534 nan 8.190 nan 0.000 0.478 582 P HA 0.185 nan 4.420 nan 0.000 0.271 582 P C -0.421 176.925 177.300 0.075 0.000 1.218 582 P CA -0.347 62.788 63.100 0.058 0.000 0.780 582 P CB 0.591 32.196 31.700 -0.158 0.000 0.901 583 E N 2.212 122.491 120.200 0.132 0.000 2.081 583 E HA 0.240 4.590 4.350 -0.000 0.000 0.281 583 E C -1.029 175.672 176.600 0.169 0.000 0.986 583 E CA -0.822 55.651 56.400 0.122 0.000 0.796 583 E CB 0.268 30.033 29.700 0.108 0.000 1.085 583 E HN 0.213 nan 8.360 nan 0.000 0.398 584 L N 6.408 127.712 121.223 0.134 0.000 2.313 584 L HA 0.274 4.614 4.340 -0.000 0.000 0.282 584 L C -0.839 176.121 176.870 0.149 0.000 1.092 584 L CA 0.176 55.113 54.840 0.161 0.000 0.831 584 L CB 0.429 42.558 42.059 0.118 0.000 1.159 584 L HN 0.629 nan 8.230 nan 0.000 0.442 585 L N 3.017 124.345 121.223 0.174 0.000 2.569 585 L HA 0.412 4.751 4.340 -0.000 0.000 0.247 585 L C 0.528 177.470 176.870 0.119 0.000 1.135 585 L CA -1.185 53.732 54.840 0.128 0.000 0.812 585 L CB 0.209 42.336 42.059 0.114 0.000 1.431 585 L HN 0.463 nan 8.230 nan 0.000 0.499 586 E N 1.299 121.552 120.200 0.088 0.000 2.413 586 E HA 0.097 4.447 4.350 -0.000 0.000 0.263 586 E C -0.360 176.299 176.600 0.099 0.000 1.015 586 E CA -0.107 56.343 56.400 0.082 0.000 0.916 586 E CB 0.506 30.240 29.700 0.056 0.000 0.947 586 E HN 0.206 nan 8.360 nan 0.000 0.440 587 I N 2.095 122.709 120.570 0.074 0.000 2.517 587 I HA -0.039 4.131 4.170 -0.000 0.000 0.285 587 I C 1.105 177.252 176.117 0.051 0.000 1.106 587 I CA 0.263 61.571 61.300 0.014 0.000 1.402 587 I CB -0.326 37.660 38.000 -0.023 0.000 1.399 587 I HN 0.462 nan 8.210 nan 0.000 0.535 588 E N 6.721 126.974 120.200 0.088 0.000 2.257 588 E HA 0.054 4.404 4.350 -0.000 0.000 0.278 588 E C -0.356 176.294 176.600 0.083 0.000 1.049 588 E CA -0.299 56.174 56.400 0.123 0.000 0.876 588 E CB 0.518 30.378 29.700 0.265 0.000 1.035 588 E HN 0.477 nan 8.360 nan 0.000 0.419 589 E N 4.988 125.239 120.200 0.085 0.000 1.972 589 E HA -0.044 4.306 4.350 -0.000 0.000 0.292 589 E C -0.116 176.541 176.600 0.095 0.000 1.193 589 E CA -0.178 56.271 56.400 0.081 0.000 1.228 589 E CB 0.099 29.839 29.700 0.066 0.000 1.167 589 E HN 0.626 nan 8.360 nan 0.000 0.479 590 Y N 2.316 122.605 120.300 -0.019 0.000 2.165 590 Y HA -0.265 4.285 4.550 -0.000 0.000 0.286 590 Y C 1.014 176.906 175.900 -0.014 0.000 1.155 590 Y CA 1.435 59.524 58.100 -0.019 0.000 1.164 590 Y CB 0.436 38.871 38.460 -0.041 0.000 0.978 590 Y HN 0.363 nan 8.280 nan 0.000 0.513 591 S N -2.381 113.326 115.700 0.012 0.000 2.683 591 S HA 0.188 4.658 4.470 -0.000 0.000 0.269 591 S C 0.340 174.948 174.600 0.013 0.000 1.165 591 S CA -0.416 57.746 58.200 -0.063 0.000 0.840 591 S CB 0.736 63.889 63.200 -0.079 0.000 1.169 591 S HN 0.212 nan 8.310 nan 0.000 0.490 592 E N 0.625 120.827 120.200 0.003 0.000 2.331 592 E HA -0.062 4.288 4.350 -0.000 0.000 0.199 592 E C 0.708 177.335 176.600 0.046 0.000 1.008 592 E CA 1.582 57.998 56.400 0.026 0.000 0.843 592 E CB -0.233 29.476 29.700 0.015 0.000 0.761 592 E HN 0.777 nan 8.360 nan 0.000 0.507 593 T N -3.561 111.020 114.554 0.044 0.000 3.403 593 T HA 0.597 4.947 4.350 -0.000 0.000 0.308 593 T C -0.185 174.521 174.700 0.011 0.000 0.952 593 T CA -0.169 61.951 62.100 0.034 0.000 0.970 593 T CB 0.982 69.864 68.868 0.023 0.000 1.189 593 T HN 0.105 nan 8.240 nan 0.000 0.528 594 A N 1.044 123.886 122.820 0.037 0.000 2.566 594 A HA 0.828 5.148 4.320 -0.000 0.000 0.297 594 A C -0.775 176.822 177.584 0.021 0.000 1.059 594 A CA -0.628 51.413 52.037 0.008 0.000 0.691 594 A CB 1.602 20.666 19.000 0.106 0.000 1.282 594 A HN 1.108 nan 8.150 nan 0.000 0.401 595 V N -0.979 118.862 119.914 -0.121 0.000 3.074 595 V HA 0.959 5.079 4.120 -0.000 0.000 0.314 595 V C -0.740 175.178 176.094 -0.293 0.000 1.117 595 V CA -0.883 61.324 62.300 -0.155 0.000 1.014 595 V CB 1.667 33.329 31.823 -0.269 0.000 1.057 595 V HN 0.946 nan 8.190 nan 0.000 0.438 596 V N 3.020 122.776 119.914 -0.263 0.000 2.531 596 V HA 0.473 4.593 4.120 -0.000 0.000 0.301 596 V C -0.149 175.695 176.094 -0.417 0.000 1.034 596 V CA -0.508 61.572 62.300 -0.366 0.000 0.865 596 V CB 1.548 33.167 31.823 -0.338 0.000 0.995 596 V HN 0.819 nan 8.190 nan 0.000 0.424 597 L N 4.702 125.682 121.223 -0.406 0.000 2.326 597 L HA 0.557 4.897 4.340 -0.000 0.000 0.278 597 L C -0.502 176.201 176.870 -0.279 0.000 1.092 597 L CA -0.347 54.365 54.840 -0.214 0.000 0.810 597 L CB 0.622 42.682 42.059 0.003 0.000 1.153 597 L HN 0.692 nan 8.230 nan 0.000 0.439 598 H N 1.041 120.188 119.070 0.129 0.000 2.637 598 H HA 0.572 5.128 4.556 -0.000 0.000 0.363 598 H C -0.951 174.504 175.328 0.211 0.000 1.131 598 H CA -0.478 55.580 56.048 0.017 0.000 1.183 598 H CB 1.735 31.454 29.762 -0.070 0.000 1.637 598 H HN 0.618 nan 8.280 nan 0.000 0.531 599 W N 0.943 122.251 121.300 0.014 0.000 2.988 599 W HA 0.730 5.390 4.660 -0.000 0.000 0.355 599 W C -1.490 175.006 176.519 -0.039 0.000 1.233 599 W CA -1.062 56.265 57.345 -0.031 0.000 1.176 599 W CB 0.747 30.150 29.460 -0.096 0.000 1.477 599 W HN 0.677 nan 8.180 nan 0.000 0.582 600 S N 0.537 116.364 115.700 0.211 0.000 2.627 600 S HA 0.834 5.304 4.470 -0.000 0.000 0.283 600 S C -1.434 173.285 174.600 0.199 0.000 1.127 600 S CA -1.020 57.238 58.200 0.098 0.000 0.863 600 S CB 1.594 64.821 63.200 0.046 0.000 1.121 600 S HN 0.700 nan 8.310 nan 0.000 0.479 601 L N 1.308 122.616 121.223 0.141 0.000 2.322 601 L HA 0.789 5.129 4.340 -0.000 0.000 0.269 601 L C 0.792 177.706 176.870 0.074 0.000 1.012 601 L CA -1.268 53.651 54.840 0.132 0.000 0.815 601 L CB 1.581 43.723 42.059 0.139 0.000 1.295 601 L HN 1.021 nan 8.230 nan 0.000 0.438 602 A N 0.629 123.485 122.820 0.061 0.000 2.547 602 A HA 0.127 4.447 4.320 -0.000 0.000 0.233 602 A C 1.222 178.823 177.584 0.028 0.000 1.067 602 A CA 0.431 52.492 52.037 0.039 0.000 0.763 602 A CB 0.155 19.175 19.000 0.032 0.000 1.007 602 A HN 0.912 nan 8.150 nan 0.000 0.506 603 S N 0.091 115.803 115.700 0.020 0.000 2.428 603 S HA -0.128 4.342 4.470 -0.000 0.000 0.230 603 S C 0.754 175.360 174.600 0.009 0.000 1.014 603 S CA 1.108 59.315 58.200 0.013 0.000 0.957 603 S CB -0.459 62.748 63.200 0.011 0.000 0.784 603 S HN 0.868 nan 8.310 nan 0.000 0.499 604 D N 1.877 122.284 120.400 0.011 0.000 2.352 604 D HA 0.409 5.049 4.640 -0.000 0.000 0.236 604 D C 0.247 176.551 176.300 0.006 0.000 1.148 604 D CA -0.055 53.950 54.000 0.009 0.000 0.844 604 D CB -0.210 40.596 40.800 0.010 0.000 0.933 604 D HN 0.481 nan 8.370 nan 0.000 0.507 605 A N 0.419 123.241 122.820 0.004 0.000 2.289 605 A HA 0.313 4.633 4.320 -0.000 0.000 0.298 605 A C -0.229 177.340 177.584 -0.026 0.000 1.208 605 A CA -0.713 51.322 52.037 -0.003 0.000 0.845 605 A CB 0.575 19.582 19.000 0.013 0.000 1.125 605 A HN 0.095 nan 8.150 nan 0.000 0.517 606 D N 2.274 122.658 120.400 -0.027 0.000 2.402 606 D HA 0.103 4.743 4.640 -0.000 0.000 0.235 606 D C 0.956 177.203 176.300 -0.087 0.000 1.226 606 D CA 0.215 54.194 54.000 -0.035 0.000 0.918 606 D CB 0.561 41.363 40.800 0.004 0.000 1.043 606 D HN 0.708 nan 8.370 nan 0.000 0.506 607 E N 2.060 122.153 120.200 -0.179 0.000 2.274 607 E HA -0.166 4.184 4.350 -0.000 0.000 0.194 607 E C 1.084 177.522 176.600 -0.270 0.000 0.996 607 E CA 0.503 56.749 56.400 -0.257 0.000 0.840 607 E CB 0.243 29.727 29.700 -0.359 0.000 0.772 607 E HN 0.536 nan 8.360 nan 0.000 0.491 608 H N -0.089 118.915 119.070 -0.110 0.000 2.489 608 H HA -0.089 4.466 4.556 -0.000 0.000 0.293 608 H C 1.957 177.218 175.328 -0.112 0.000 1.066 608 H CA 0.861 56.849 56.048 -0.099 0.000 1.305 608 H CB 0.082 29.808 29.762 -0.059 0.000 1.386 608 H HN 0.259 nan 8.280 nan 0.000 0.551 609 L N 0.429 121.644 121.223 -0.013 0.000 2.376 609 L HA 0.033 4.373 4.340 -0.000 0.000 0.219 609 L C 0.760 177.532 176.870 -0.162 0.000 1.133 609 L CA 0.387 55.188 54.840 -0.066 0.000 0.816 609 L CB 0.053 42.076 42.059 -0.059 0.000 0.933 609 L HN 0.035 nan 8.230 nan 0.000 0.449 610 I N -0.697 119.729 120.570 -0.241 0.000 2.353 610 I HA 0.060 4.230 4.170 -0.000 0.000 0.293 610 I C 1.107 176.930 176.117 -0.490 0.000 0.992 610 I CA -0.116 60.928 61.300 -0.426 0.000 1.268 610 I CB 1.815 39.527 38.000 -0.480 0.000 1.387 610 I HN -0.095 nan 8.210 nan 0.000 0.478 611 T N 3.549 117.661 114.554 -0.736 0.000 2.983 611 T HA 0.267 4.616 4.350 -0.000 0.000 0.250 611 T C 0.665 174.860 174.700 -0.842 0.000 1.037 611 T CA 0.533 62.210 62.100 -0.705 0.000 1.142 611 T CB 0.423 68.877 68.868 -0.690 0.000 0.876 611 T HN 0.882 nan 8.240 nan 0.000 0.455 612 G N -0.717 107.222 108.800 -1.435 0.000 2.435 612 G HA2 0.539 4.499 3.960 -0.000 0.000 0.296 612 G HA3 0.539 4.499 3.960 -0.000 0.000 0.296 612 G C -2.258 171.950 174.900 -1.152 0.000 1.240 612 G CA -0.900 43.627 45.100 -0.955 0.000 0.872 612 G HN 0.184 nan 8.290 nan 0.000 0.480 613 Y N -0.895 119.347 120.300 -0.097 0.000 2.477 613 Y HA 0.633 5.183 4.550 -0.000 0.000 0.347 613 Y C -0.980 175.016 175.900 0.161 0.000 0.981 613 Y CA -0.796 57.296 58.100 -0.014 0.000 1.033 613 Y CB 2.330 40.636 38.460 -0.256 0.000 1.245 613 Y HN 0.492 nan 8.280 nan 0.000 0.455 614 Y N 1.408 121.948 120.300 0.402 0.000 2.331 614 Y HA 0.662 5.212 4.550 -0.000 0.000 0.338 614 Y C 0.137 176.287 175.900 0.416 0.000 0.976 614 Y CA -1.206 57.080 58.100 0.309 0.000 1.137 614 Y CB 1.395 39.996 38.460 0.235 0.000 1.172 614 Y HN 0.689 nan 8.280 nan 0.000 0.478 615 A N 4.856 128.034 122.820 0.596 0.000 2.290 615 A HA 0.590 4.910 4.320 -0.000 0.000 0.310 615 A C -1.517 176.416 177.584 0.582 0.000 1.202 615 A CA -0.396 51.964 52.037 0.538 0.000 0.837 615 A CB 0.183 19.455 19.000 0.453 0.000 1.139 615 A HN 0.836 nan 8.150 nan 0.000 0.509 616 Y N 1.297 121.701 120.300 0.174 0.000 2.364 616 Y HA 0.562 5.111 4.550 -0.000 0.000 0.340 616 Y C -0.345 175.629 175.900 0.122 0.000 0.975 616 Y CA -0.670 57.397 58.100 -0.054 0.000 1.089 616 Y CB 1.859 39.924 38.460 -0.659 0.000 1.192 616 Y HN 0.791 nan 8.280 nan 0.000 0.454 617 Y N 0.732 121.228 120.300 0.327 0.000 2.624 617 Y HA 0.810 5.360 4.550 -0.000 0.000 0.334 617 Y C -1.398 174.713 175.900 0.350 0.000 1.155 617 Y CA -1.706 56.529 58.100 0.226 0.000 1.046 617 Y CB 1.582 39.974 38.460 -0.114 0.000 1.316 617 Y HN 0.675 nan 8.280 nan 0.000 0.457 618 R N -0.012 120.644 120.500 0.261 0.000 2.728 618 R HA 0.623 4.963 4.340 -0.000 0.000 0.274 618 R C -3.575 172.815 176.300 0.151 0.000 1.030 618 R CA -2.226 53.975 56.100 0.168 0.000 0.876 618 R CB 1.539 31.693 30.300 -0.243 0.000 1.259 618 R HN 0.375 nan 8.270 nan 0.000 0.468 619 P HA 0.042 nan 4.420 nan 0.000 0.265 619 P C -0.522 176.649 177.300 -0.214 0.000 1.193 619 P CA 0.157 63.031 63.100 -0.377 0.000 0.765 619 P CB 0.663 32.164 31.700 -0.332 0.000 0.823 620 S N 2.429 118.015 115.700 -0.190 0.000 2.563 620 S HA 0.099 4.569 4.470 -0.000 0.000 0.294 620 S C 1.093 175.630 174.600 -0.105 0.000 1.279 620 S CA 1.108 59.246 58.200 -0.104 0.000 1.069 620 S CB -0.655 62.510 63.200 -0.060 0.000 0.828 620 S HN 0.792 nan 8.310 nan 0.000 0.497 621 S N 0.888 116.531 115.700 -0.094 0.000 2.857 621 S HA -0.228 4.242 4.470 -0.000 0.000 0.268 621 S C 0.408 174.941 174.600 -0.112 0.000 1.297 621 S CA 0.899 59.046 58.200 -0.089 0.000 1.280 621 S CB -2.599 60.562 63.200 -0.066 0.000 1.562 621 S HN 1.544 nan 8.310 nan 0.000 0.661 622 S N 1.114 116.729 115.700 -0.142 0.000 2.579 622 S HA 0.748 5.218 4.470 -0.000 0.000 0.275 622 S C 1.381 175.875 174.600 -0.178 0.000 1.345 622 S CA 0.004 58.113 58.200 -0.152 0.000 1.031 622 S CB 1.359 64.461 63.200 -0.163 0.000 0.892 622 S HN 1.692 nan 8.310 nan 0.000 0.529 623 A N 3.305 126.034 122.820 -0.152 0.000 2.132 623 A HA 0.436 4.756 4.320 -0.000 0.000 0.213 623 A C 1.352 178.825 177.584 -0.184 0.000 1.154 623 A CA 0.398 52.346 52.037 -0.148 0.000 0.753 623 A CB -1.134 17.803 19.000 -0.105 0.000 0.826 623 A HN 1.164 nan 8.150 nan 0.000 0.469 624 G N -0.316 108.357 108.800 -0.212 0.000 2.684 624 G HA2 0.369 4.329 3.960 -0.000 0.000 0.255 624 G HA3 0.369 4.329 3.960 -0.000 0.000 0.255 624 G C -0.184 174.514 174.900 -0.335 0.000 1.219 624 G CA -0.301 44.651 45.100 -0.247 0.000 0.901 624 G HN 0.438 nan 8.290 nan 0.000 0.548 625 E N -1.344 118.661 120.200 -0.325 0.000 2.371 625 E HA 0.256 4.606 4.350 -0.000 0.000 0.257 625 E C -0.632 175.682 176.600 -0.476 0.000 1.134 625 E CA -0.040 56.164 56.400 -0.327 0.000 0.919 625 E CB 0.445 30.024 29.700 -0.202 0.000 1.025 625 E HN 0.419 nan 8.360 nan 0.000 0.438 626 Y N 1.339 121.450 120.300 -0.316 0.000 2.511 626 Y HA 0.045 4.595 4.550 -0.000 0.000 0.332 626 Y C 0.089 175.655 175.900 -0.557 0.000 1.177 626 Y CA -0.105 57.770 58.100 -0.375 0.000 1.422 626 Y CB 0.323 38.693 38.460 -0.151 0.000 1.271 626 Y HN 0.355 nan 8.280 nan 0.000 0.550 627 F N 3.014 122.776 119.950 -0.313 0.000 2.496 627 F HA 0.219 4.746 4.527 -0.000 0.000 0.344 627 F C 0.316 175.808 175.800 -0.514 0.000 1.155 627 F CA -0.367 57.322 58.000 -0.518 0.000 1.302 627 F CB 0.367 38.820 39.000 -0.912 0.000 1.159 627 F HN 0.255 nan 8.300 nan 0.000 0.595 628 K N 1.659 121.965 120.400 -0.157 0.000 2.318 628 K HA 0.912 5.232 4.320 -0.000 0.000 0.249 628 K C -1.125 175.503 176.600 0.046 0.000 0.942 628 K CA -1.165 55.016 56.287 -0.176 0.000 0.808 628 K CB 2.523 34.766 32.500 -0.428 0.000 1.189 628 K HN 0.659 nan 8.250 nan 0.000 0.428 629 A N 1.038 123.979 122.820 0.202 0.000 2.572 629 A HA 0.688 5.007 4.320 -0.000 0.000 0.295 629 A C -1.183 176.670 177.584 0.449 0.000 1.072 629 A CA -0.646 51.579 52.037 0.313 0.000 0.691 629 A CB 1.985 21.214 19.000 0.383 0.000 1.291 629 A HN 0.522 nan 8.150 nan 0.000 0.404 630 T N 1.637 116.424 114.554 0.388 0.000 2.848 630 T HA 0.614 4.964 4.350 -0.000 0.000 0.285 630 T C -0.845 173.862 174.700 0.010 0.000 0.995 630 T CA -0.138 62.144 62.100 0.303 0.000 0.970 630 T CB 1.132 70.150 68.868 0.250 0.000 0.976 630 T HN 0.632 nan 8.240 nan 0.000 0.441 631 I N 2.322 122.782 120.570 -0.183 0.000 2.465 631 I HA 0.437 4.607 4.170 -0.000 0.000 0.291 631 I C -0.440 175.638 176.117 -0.066 0.000 1.014 631 I CA -0.736 60.321 61.300 -0.404 0.000 1.093 631 I CB 1.562 38.944 38.000 -1.030 0.000 1.267 631 I HN 0.605 nan 8.210 nan 0.000 0.431 632 E N 4.931 125.099 120.200 -0.052 0.000 2.277 632 E HA 0.645 4.995 4.350 -0.000 0.000 0.274 632 E C -0.423 176.162 176.600 -0.027 0.000 1.022 632 E CA -0.489 55.891 56.400 -0.033 0.000 0.853 632 E CB 1.572 31.270 29.700 -0.004 0.000 1.086 632 E HN 0.892 nan 8.360 nan 0.000 0.397 633 G N 0.657 109.414 108.800 -0.072 0.000 3.438 633 G HA2 0.020 3.980 3.960 -0.000 0.000 0.684 633 G HA3 0.020 3.980 3.960 -0.000 0.000 0.684 633 G C 0.346 175.252 174.900 0.010 0.000 1.192 633 G CA -0.361 44.729 45.100 -0.017 0.000 1.013 633 G HN 0.565 nan 8.290 nan 0.000 0.530 634 A N 2.179 124.922 122.820 -0.129 0.000 1.940 634 A HA -0.070 4.250 4.320 -0.000 0.000 0.219 634 A C 1.794 179.364 177.584 -0.023 0.000 1.176 634 A CA 2.197 54.127 52.037 -0.179 0.000 0.631 634 A CB -0.507 18.276 19.000 -0.363 0.000 0.814 634 A HN 0.932 nan 8.150 nan 0.000 0.446 635 H N -0.202 118.911 119.070 0.071 0.000 2.555 635 H HA 0.273 4.829 4.556 -0.000 0.000 0.269 635 H C 1.212 176.548 175.328 0.013 0.000 0.988 635 H CA 0.426 56.494 56.048 0.032 0.000 1.178 635 H CB -0.546 29.204 29.762 -0.019 0.000 1.373 635 H HN 0.527 nan 8.280 nan 0.000 0.588 636 A N 1.665 124.597 122.820 0.186 0.000 2.511 636 A HA 0.124 4.443 4.320 -0.000 0.000 0.242 636 A C 1.067 178.461 177.584 -0.317 0.000 1.069 636 A CA 0.057 52.107 52.037 0.022 0.000 0.763 636 A CB 0.415 19.520 19.000 0.177 0.000 1.001 636 A HN 0.268 nan 8.150 nan 0.000 0.498 637 R N 0.344 120.388 120.500 -0.760 0.000 2.541 637 R HA 0.179 4.518 4.340 -0.000 0.000 0.332 637 R C -0.211 174.999 176.300 -1.817 0.000 0.951 637 R CA 0.822 56.013 56.100 -1.515 0.000 1.136 637 R CB -0.087 29.768 30.300 -0.740 0.000 1.449 637 R HN 0.922 nan 8.270 nan 0.000 0.531 638 S N -0.705 114.224 115.700 -1.285 0.000 2.625 638 S HA 0.725 5.195 4.470 -0.000 0.000 0.271 638 S C -1.361 173.159 174.600 -0.133 0.000 1.161 638 S CA -0.728 57.031 58.200 -0.736 0.000 0.820 638 S CB 2.494 65.394 63.200 -0.500 0.000 1.137 638 S HN 0.012 nan 8.310 nan 0.000 0.470 639 F N 1.400 121.244 119.950 -0.177 0.000 3.102 639 F HA 0.442 4.968 4.527 -0.000 0.000 0.359 639 F C -0.916 174.776 175.800 -0.180 0.000 1.243 639 F CA -1.080 56.897 58.000 -0.038 0.000 1.215 639 F CB 1.274 40.395 39.000 0.200 0.000 1.549 639 F HN 0.960 nan 8.300 nan 0.000 0.657 640 K N 6.611 127.013 120.400 0.003 0.000 2.339 640 K HA 0.560 4.879 4.320 -0.000 0.000 0.286 640 K C -0.900 175.430 176.600 -0.449 0.000 1.050 640 K CA -0.127 55.991 56.287 -0.281 0.000 0.956 640 K CB 0.578 32.911 32.500 -0.279 0.000 0.990 640 K HN 0.672 nan 8.250 nan 0.000 0.475 641 I N 4.172 124.405 120.570 -0.562 0.000 2.355 641 I HA 0.426 4.596 4.170 -0.000 0.000 0.288 641 I C -0.534 175.343 176.117 -0.400 0.000 0.999 641 I CA -0.368 60.556 61.300 -0.628 0.000 1.163 641 I CB 1.617 39.120 38.000 -0.828 0.000 1.316 641 I HN 0.773 nan 8.210 nan 0.000 0.454 642 A N 7.884 130.526 122.820 -0.296 0.000 2.604 642 A HA 0.854 5.174 4.320 -0.000 0.000 0.295 642 A C -2.817 174.678 177.584 -0.148 0.000 1.067 642 A CA -0.964 50.962 52.037 -0.185 0.000 0.683 642 A CB 1.440 20.371 19.000 -0.115 0.000 1.281 642 A HN 0.471 nan 8.150 nan 0.000 0.407 643 P HA 0.706 nan 4.420 nan 0.000 0.286 643 P C -0.982 176.247 177.300 -0.118 0.000 1.261 643 P CA -0.229 62.818 63.100 -0.089 0.000 0.821 643 P CB 1.016 32.686 31.700 -0.049 0.000 1.013 644 L N 0.673 121.836 121.223 -0.100 0.000 2.256 644 L HA 0.452 4.792 4.340 -0.000 0.000 0.261 644 L C 0.732 177.644 176.870 0.071 0.000 1.022 644 L CA -1.253 53.536 54.840 -0.085 0.000 0.828 644 L CB 1.025 42.910 42.059 -0.291 0.000 1.374 644 L HN 0.277 nan 8.230 nan 0.000 0.436 645 E N 0.299 120.636 120.200 0.228 0.000 2.349 645 E HA 0.207 4.557 4.350 -0.000 0.000 0.262 645 E C -0.664 176.040 176.600 0.174 0.000 1.088 645 E CA -0.242 56.267 56.400 0.181 0.000 0.899 645 E CB 0.873 30.677 29.700 0.173 0.000 1.044 645 E HN 0.426 nan 8.360 nan 0.000 0.420 646 T N 1.056 115.673 114.554 0.104 0.000 2.901 646 T HA 0.289 4.639 4.350 -0.000 0.000 0.301 646 T C 0.600 175.348 174.700 0.079 0.000 1.012 646 T CA 0.507 62.657 62.100 0.083 0.000 1.135 646 T CB 0.623 69.521 68.868 0.051 0.000 0.936 646 T HN 0.561 nan 8.240 nan 0.000 0.539 647 A N 2.713 125.580 122.820 0.078 0.000 2.783 647 A HA -0.151 4.169 4.320 -0.000 0.000 0.292 647 A C 0.667 178.285 177.584 0.057 0.000 1.495 647 A CA 0.875 52.949 52.037 0.062 0.000 0.787 647 A CB -2.351 16.672 19.000 0.037 0.000 1.017 647 A HN 0.741 nan 8.150 nan 0.000 0.516 648 T N 0.058 114.670 114.554 0.096 0.000 2.807 648 T HA 0.584 4.934 4.350 -0.000 0.000 0.279 648 T C -0.063 174.662 174.700 0.042 0.000 0.993 648 T CA -0.111 62.001 62.100 0.019 0.000 0.970 648 T CB 1.254 70.111 68.868 -0.018 0.000 0.950 648 T HN 0.587 nan 8.240 nan 0.000 0.441 649 M N 4.345 123.906 119.600 -0.065 0.000 2.146 649 M HA 0.430 4.910 4.480 -0.000 0.000 0.352 649 M C -1.715 174.482 176.300 -0.172 0.000 1.343 649 M CA -0.108 55.187 55.300 -0.008 0.000 1.115 649 M CB -0.160 32.433 32.600 -0.010 0.000 1.657 649 M HN 0.534 nan 8.290 nan 0.000 0.471 650 Y N 2.324 122.655 120.300 0.050 0.000 2.549 650 Y HA 0.519 5.069 4.550 -0.000 0.000 0.339 650 Y C -0.144 175.648 175.900 -0.179 0.000 1.053 650 Y CA -0.779 57.240 58.100 -0.134 0.000 1.105 650 Y CB 1.398 39.637 38.460 -0.369 0.000 1.258 650 Y HN 0.617 nan 8.280 nan 0.000 0.478 651 E N 1.582 121.714 120.200 -0.114 0.000 2.183 651 E HA 0.618 4.968 4.350 -0.000 0.000 0.271 651 E C -1.857 174.656 176.600 -0.146 0.000 0.919 651 E CA -0.630 55.759 56.400 -0.018 0.000 0.781 651 E CB 1.547 31.289 29.700 0.070 0.000 1.140 651 E HN 0.365 nan 8.360 nan 0.000 0.402 652 F N 1.517 121.599 119.950 0.221 0.000 2.551 652 F HA 0.455 4.982 4.527 -0.000 0.000 0.316 652 F C 0.033 175.875 175.800 0.071 0.000 1.089 652 F CA -0.898 57.210 58.000 0.180 0.000 0.915 652 F CB 2.214 41.281 39.000 0.112 0.000 1.186 652 F HN 0.473 nan 8.300 nan 0.000 0.456 653 K N 1.704 122.201 120.400 0.161 0.000 2.512 653 K HA 0.890 5.210 4.320 -0.000 0.000 0.263 653 K C -2.292 174.362 176.600 0.089 0.000 0.966 653 K CA -1.038 55.264 56.287 0.026 0.000 0.851 653 K CB 2.894 35.254 32.500 -0.234 0.000 1.395 653 K HN 0.598 nan 8.250 nan 0.000 0.440 654 L N 1.180 122.472 121.223 0.114 0.000 2.388 654 L HA 0.410 4.750 4.340 -0.000 0.000 0.264 654 L C -1.622 175.332 176.870 0.139 0.000 0.998 654 L CA -0.086 54.813 54.840 0.099 0.000 0.817 654 L CB 2.340 44.301 42.059 -0.165 0.000 1.338 654 L HN 0.902 nan 8.230 nan 0.000 0.414 655 Q N 1.527 121.410 119.800 0.139 0.000 2.379 655 Q HA 0.685 5.025 4.340 -0.000 0.000 0.278 655 Q C -1.400 174.658 176.000 0.097 0.000 1.068 655 Q CA -0.787 55.029 55.803 0.022 0.000 0.816 655 Q CB 1.897 30.510 28.738 -0.207 0.000 1.387 655 Q HN 0.652 nan 8.270 nan 0.000 0.413 656 S N 1.423 117.126 115.700 0.006 0.000 2.632 656 S HA 0.778 5.248 4.470 -0.000 0.000 0.267 656 S C -0.298 174.203 174.600 -0.166 0.000 1.276 656 S CA -0.500 57.553 58.200 -0.245 0.000 0.998 656 S CB 0.307 63.317 63.200 -0.317 0.000 0.953 656 S HN 0.658 nan 8.310 nan 0.000 0.547 657 F N -1.074 118.599 119.950 -0.462 0.000 2.662 657 F HA 0.856 5.383 4.527 -0.000 0.000 0.312 657 F C -0.500 175.124 175.800 -0.293 0.000 1.113 657 F CA -0.694 57.097 58.000 -0.348 0.000 0.951 657 F CB 1.126 39.826 39.000 -0.500 0.000 1.344 657 F HN 0.858 nan 8.300 nan 0.000 0.462 658 S N 0.806 116.509 115.700 0.005 0.000 2.851 658 S HA 0.790 5.259 4.470 -0.000 0.000 0.317 658 S C 0.539 175.274 174.600 0.225 0.000 1.144 658 S CA -0.390 57.796 58.200 -0.024 0.000 0.862 658 S CB 1.012 64.181 63.200 -0.051 0.000 1.259 658 S HN 1.389 nan 8.310 nan 0.000 0.564 659 A N 0.263 123.185 122.820 0.169 0.000 1.969 659 A HA 0.338 4.658 4.320 -0.000 0.000 0.218 659 A C 2.100 179.827 177.584 0.239 0.000 1.169 659 A CA 1.691 53.863 52.037 0.225 0.000 0.635 659 A CB -1.423 17.690 19.000 0.189 0.000 0.810 659 A HN 1.343 nan 8.150 nan 0.000 0.445 660 A N -1.062 121.856 122.820 0.163 0.000 2.095 660 A HA 0.456 4.776 4.320 -0.000 0.000 0.212 660 A C 1.095 178.758 177.584 0.131 0.000 1.162 660 A CA 1.234 53.357 52.037 0.144 0.000 0.753 660 A CB -0.223 18.828 19.000 0.085 0.000 0.840 660 A HN 1.157 nan 8.150 nan 0.000 0.468 661 S N -3.055 112.716 115.700 0.119 0.000 2.636 661 S HA 0.757 5.227 4.470 -0.000 0.000 0.268 661 S C -0.723 173.933 174.600 0.094 0.000 1.159 661 S CA -0.165 58.089 58.200 0.090 0.000 0.815 661 S CB 0.962 64.188 63.200 0.043 0.000 1.130 661 S HN 1.508 nan 8.310 nan 0.000 0.471 662 A N 0.892 123.744 122.820 0.053 0.000 2.515 662 A HA 0.923 5.243 4.320 -0.000 0.000 0.296 662 A C 0.078 177.618 177.584 -0.072 0.000 1.094 662 A CA -0.263 51.792 52.037 0.030 0.000 0.718 662 A CB 1.339 20.389 19.000 0.083 0.000 1.307 662 A HN 1.941 nan 8.150 nan 0.000 0.408 663 S N 0.597 116.224 115.700 -0.122 0.000 2.655 663 S HA 0.492 4.961 4.470 -0.000 0.000 0.265 663 S C -0.038 174.393 174.600 -0.282 0.000 1.240 663 S CA -0.553 57.556 58.200 -0.152 0.000 0.986 663 S CB 0.392 63.527 63.200 -0.108 0.000 0.985 663 S HN 0.651 nan 8.310 nan 0.000 0.562 664 E N 0.185 120.261 120.200 -0.206 0.000 2.422 664 E HA 0.208 4.558 4.350 -0.000 0.000 0.260 664 E C -0.548 175.894 176.600 -0.263 0.000 1.108 664 E CA 0.166 56.429 56.400 -0.229 0.000 0.943 664 E CB 0.140 29.795 29.700 -0.075 0.000 0.961 664 E HN 0.593 nan 8.360 nan 0.000 0.443 665 F N 0.705 120.604 119.950 -0.085 0.000 2.459 665 F HA -0.011 4.516 4.527 -0.000 0.000 0.346 665 F C 1.712 177.473 175.800 -0.065 0.000 1.128 665 F CA -0.342 57.588 58.000 -0.116 0.000 1.268 665 F CB 0.439 39.324 39.000 -0.193 0.000 1.161 665 F HN 0.271 nan 8.300 nan 0.000 0.583 666 S N 1.948 117.736 115.700 0.147 0.000 2.592 666 S HA 0.375 4.844 4.470 -0.000 0.000 0.256 666 S C 0.184 174.841 174.600 0.096 0.000 1.369 666 S CA -0.820 57.437 58.200 0.095 0.000 0.984 666 S CB 0.310 63.552 63.200 0.069 0.000 0.919 666 S HN 0.904 nan 8.310 nan 0.000 0.576 667 A N 0.224 123.091 122.820 0.078 0.000 2.507 667 A HA 0.346 4.666 4.320 -0.000 0.000 0.235 667 A C 0.084 177.709 177.584 0.068 0.000 1.070 667 A CA -0.440 51.638 52.037 0.068 0.000 0.768 667 A CB -0.423 18.619 19.000 0.069 0.000 1.011 667 A HN 1.051 nan 8.150 nan 0.000 0.502 668 L N 2.415 123.672 121.223 0.056 0.000 2.342 668 L HA 0.279 4.619 4.340 -0.000 0.000 0.285 668 L C 0.024 176.961 176.870 0.113 0.000 1.095 668 L CA 0.370 55.253 54.840 0.072 0.000 0.843 668 L CB 0.021 42.111 42.059 0.052 0.000 1.201 668 L HN 0.533 nan 8.230 nan 0.000 0.445 669 K N 4.444 124.944 120.400 0.166 0.000 2.123 669 K HA 0.437 4.756 4.320 -0.000 0.000 0.259 669 K C -0.772 175.990 176.600 0.270 0.000 0.960 669 K CA -0.588 55.811 56.287 0.187 0.000 0.872 669 K CB 1.850 34.455 32.500 0.174 0.000 1.079 669 K HN 0.644 nan 8.250 nan 0.000 0.440 670 Q N -0.081 119.854 119.800 0.225 0.000 2.257 670 Q HA 0.679 5.019 4.340 -0.000 0.000 0.262 670 Q C -0.286 175.882 176.000 0.279 0.000 0.997 670 Q CA -0.948 55.010 55.803 0.258 0.000 0.873 670 Q CB 2.216 31.046 28.738 0.155 0.000 1.312 670 Q HN 0.802 nan 8.270 nan 0.000 0.450 671 G N 1.013 110.032 108.800 0.365 0.000 2.703 671 G HA2 0.450 4.410 3.960 -0.000 0.000 0.294 671 G HA3 0.450 4.410 3.960 -0.000 0.000 0.294 671 G C -1.797 173.306 174.900 0.337 0.000 1.451 671 G CA -0.645 44.633 45.100 0.297 0.000 0.869 671 G HN 0.398 nan 8.290 nan 0.000 0.516 672 R N 0.095 120.731 120.500 0.226 0.000 2.589 672 R HA 0.669 5.009 4.340 -0.000 0.000 0.293 672 R C 0.773 177.189 176.300 0.193 0.000 0.963 672 R CA -0.423 55.805 56.100 0.212 0.000 0.905 672 R CB 1.428 31.805 30.300 0.128 0.000 1.144 672 R HN 0.749 nan 8.270 nan 0.000 0.459 673 T N 0.320 115.004 114.554 0.216 0.000 2.860 673 T HA 0.100 4.449 4.350 -0.000 0.000 0.299 673 T C 0.349 175.107 174.700 0.097 0.000 1.045 673 T CA -0.578 61.608 62.100 0.144 0.000 1.071 673 T CB 0.823 69.780 68.868 0.148 0.000 0.985 673 T HN 0.489 nan 8.240 nan 0.000 0.537 674 Q N 0.947 120.784 119.800 0.062 0.000 2.421 674 Q HA 0.194 4.534 4.340 -0.000 0.000 0.255 674 Q C 0.518 176.539 176.000 0.035 0.000 1.013 674 Q CA -0.232 55.593 55.803 0.037 0.000 0.895 674 Q CB 0.658 29.401 28.738 0.008 0.000 1.271 674 Q HN 0.508 nan 8.270 nan 0.000 0.460 675 R N 1.802 122.318 120.500 0.026 0.000 2.641 675 R HA 0.184 4.523 4.340 -0.000 0.000 0.269 675 R C -1.990 174.319 176.300 0.014 0.000 1.074 675 R CA -1.444 54.670 56.100 0.022 0.000 1.133 675 R CB -0.298 30.012 30.300 0.018 0.000 1.029 675 R HN 0.470 nan 8.270 nan 0.000 0.488 676 P HA 0.000 nan 4.420 nan 0.000 0.216 676 P CA 0.000 63.105 63.100 0.009 0.000 0.800 676 P CB 0.000 31.706 31.700 0.011 0.000 0.726