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 1r0y_1_D DATA FIRST_RESID 390 DATA SEQUENCE TGIIMENVTA FWEEGFGELL EKVXXXXXXX XXXXXXXXXX FSHLCLVGNP DATA SEQUENCE VLKNINLNIE KGEMLAITGS TGSGKTSLLM LILGELEASE GIIKHSGRVS DATA SEQUENCE FCSQFSWIMP GTIKENIIFG VSYDEYRYKS VVKACQLQQD ITKFAEQDNT DATA SEQUENCE VLGEGGVTLS GGQRARISLA RAVYKDADLY LLDSPFGYLD VFTEEQVFES DATA SEQUENCE CVCKLMANKT RILVTSKMEH LRKADKILIL HQGSSYFYGT FSELQSLRPD DATA SEQUENCE FSSKLMGYDT FDQFTEERRS SILTETLRRF S 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 390 T HA 0.000 nan 4.350 nan 0.000 0.228 390 T C 0.000 174.737 174.700 0.061 0.000 1.109 390 T CA 0.000 62.124 62.100 0.040 0.000 1.349 390 T CB 0.000 68.885 68.868 0.028 0.000 0.612 391 G N 0.660 109.498 108.800 0.063 0.000 3.234 391 G HA2 0.757 4.717 3.960 -0.000 0.000 0.159 391 G HA3 0.757 4.717 3.960 -0.000 0.000 0.159 391 G C -1.449 173.501 174.900 0.084 0.000 1.175 391 G CA -0.387 44.754 45.100 0.069 0.000 0.900 391 G HN 0.433 nan 8.290 nan 0.000 0.621 392 I N -0.094 120.516 120.570 0.066 0.000 2.619 392 I HA 0.599 4.769 4.170 -0.000 0.000 0.292 392 I C -1.515 174.622 176.117 0.034 0.000 1.100 392 I CA -1.038 60.301 61.300 0.066 0.000 1.043 392 I CB 2.082 40.105 38.000 0.038 0.000 1.239 392 I HN 0.261 nan 8.210 nan 0.000 0.420 393 I N 7.592 128.175 120.570 0.023 0.000 2.436 393 I HA 0.426 4.596 4.170 -0.000 0.000 0.289 393 I C -0.783 175.309 176.117 -0.041 0.000 1.010 393 I CA -0.516 60.774 61.300 -0.016 0.000 1.098 393 I CB 2.004 39.998 38.000 -0.012 0.000 1.266 393 I HN 0.467 nan 8.210 nan 0.000 0.434 394 M N 5.956 125.503 119.600 -0.088 0.000 2.134 394 M HA 0.380 4.860 4.480 -0.000 0.000 0.310 394 M C -1.043 175.183 176.300 -0.123 0.000 0.966 394 M CA -0.446 54.791 55.300 -0.105 0.000 0.922 394 M CB 1.801 34.326 32.600 -0.125 0.000 1.537 394 M HN 0.441 nan 8.290 nan 0.000 0.424 395 E N 2.781 122.924 120.200 -0.094 0.000 2.145 395 E HA 0.219 4.569 4.350 -0.000 0.000 0.270 395 E C -0.447 176.102 176.600 -0.086 0.000 0.906 395 E CA -0.531 55.817 56.400 -0.087 0.000 0.761 395 E CB 1.016 30.679 29.700 -0.062 0.000 1.116 395 E HN 0.587 nan 8.360 nan 0.000 0.408 396 N N 1.975 120.620 118.700 -0.091 0.000 2.696 396 N HA -0.188 4.552 4.740 -0.000 0.000 0.271 396 N C -0.918 174.533 175.510 -0.098 0.000 0.997 396 N CA 0.240 53.239 53.050 -0.085 0.000 0.801 396 N CB -0.260 38.189 38.487 -0.063 0.000 0.913 396 N HN 0.150 nan 8.380 nan 0.000 0.557 397 V N 1.134 120.977 119.914 -0.117 0.000 2.607 397 V HA 0.343 4.463 4.120 -0.000 0.000 0.289 397 V C 0.821 176.812 176.094 -0.172 0.000 1.053 397 V CA 0.063 62.280 62.300 -0.138 0.000 0.996 397 V CB 1.995 33.735 31.823 -0.138 0.000 0.995 397 V HN 0.245 nan 8.190 nan 0.000 0.476 398 T N 3.407 117.823 114.554 -0.231 0.000 2.912 398 T HA 0.760 5.110 4.350 -0.000 0.000 0.299 398 T C -0.747 173.655 174.700 -0.497 0.000 1.052 398 T CA -0.308 61.586 62.100 -0.344 0.000 0.996 398 T CB 1.720 70.378 68.868 -0.350 0.000 1.070 398 T HN 0.967 nan 8.240 nan 0.000 0.465 399 A N 2.607 125.083 122.820 -0.574 0.000 2.398 399 A HA 0.837 5.157 4.320 -0.000 0.000 0.301 399 A C -1.401 175.799 177.584 -0.641 0.000 1.041 399 A CA -0.653 51.029 52.037 -0.592 0.000 0.711 399 A CB 0.755 19.494 19.000 -0.434 0.000 1.240 399 A HN 0.626 nan 8.150 nan 0.000 0.420 400 F N 0.100 119.955 119.950 -0.158 0.000 2.377 400 F HA 0.480 5.007 4.527 -0.000 0.000 0.328 400 F C 0.094 175.798 175.800 -0.159 0.000 1.094 400 F CA -0.576 57.375 58.000 -0.082 0.000 1.093 400 F CB 0.729 39.736 39.000 0.011 0.000 1.214 400 F HN 0.620 nan 8.300 nan 0.000 0.518 401 W N 3.059 124.420 121.300 0.101 0.000 2.715 401 W HA 0.070 4.730 4.660 -0.000 0.000 0.351 401 W C 0.687 177.234 176.519 0.046 0.000 1.406 401 W CA 0.310 57.683 57.345 0.047 0.000 1.354 401 W CB -0.212 29.326 29.460 0.130 0.000 1.453 401 W HN 0.352 nan 8.180 nan 0.000 0.572 402 E N 1.626 121.918 120.200 0.152 0.000 2.284 402 E HA 0.203 4.553 4.350 -0.000 0.000 0.255 402 E C -0.237 176.478 176.600 0.193 0.000 1.052 402 E CA -0.852 55.633 56.400 0.143 0.000 0.904 402 E CB 0.974 30.705 29.700 0.053 0.000 1.217 402 E HN 0.277 nan 8.360 nan 0.000 0.438 403 E N -0.996 119.287 120.200 0.138 0.000 2.428 403 E HA 0.194 4.544 4.350 -0.000 0.000 0.257 403 E C 0.903 177.584 176.600 0.133 0.000 1.197 403 E CA 1.413 57.893 56.400 0.133 0.000 0.974 403 E CB 0.239 29.992 29.700 0.088 0.000 0.976 403 E HN 0.716 nan 8.360 nan 0.000 0.463 404 G N 1.404 110.270 108.800 0.110 0.000 2.746 404 G HA2 -0.450 3.510 3.960 -0.000 0.000 0.236 404 G HA3 -0.450 3.510 3.960 -0.000 0.000 0.236 404 G C 1.129 176.064 174.900 0.059 0.000 1.172 404 G CA 0.710 45.857 45.100 0.079 0.000 0.736 404 G HN 0.627 nan 8.290 nan 0.000 0.519 405 F N 2.291 122.202 119.950 -0.065 0.000 2.135 405 F HA -0.124 4.403 4.527 -0.000 0.000 0.300 405 F C 2.565 178.236 175.800 -0.216 0.000 1.074 405 F CA 2.679 60.600 58.000 -0.131 0.000 1.262 405 F CB -0.323 38.587 39.000 -0.150 0.000 1.013 405 F HN 0.341 nan 8.300 nan 0.000 0.489 406 G N -0.785 107.740 108.800 -0.460 0.000 2.403 406 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.216 406 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.216 406 G C 1.440 176.141 174.900 -0.332 0.000 1.154 406 G CA 0.662 45.163 45.100 -0.998 0.000 0.784 406 G HN 0.395 nan 8.290 nan 0.000 0.538 407 E N -0.136 119.992 120.200 -0.119 0.000 2.049 407 E HA -0.169 4.181 4.350 -0.000 0.000 0.198 407 E C 2.401 178.947 176.600 -0.089 0.000 1.007 407 E CA 1.103 57.495 56.400 -0.014 0.000 0.809 407 E CB -0.211 29.497 29.700 0.013 0.000 0.749 407 E HN 0.427 nan 8.360 nan 0.000 0.450 408 L N 0.875 122.002 121.223 -0.159 0.000 1.955 408 L HA -0.233 4.107 4.340 -0.000 0.000 0.213 408 L C 2.472 179.207 176.870 -0.225 0.000 1.072 408 L CA 1.354 56.088 54.840 -0.176 0.000 0.755 408 L CB -0.309 41.651 42.059 -0.165 0.000 0.888 408 L HN 0.127 nan 8.230 nan 0.000 0.432 409 L N -0.088 120.884 121.223 -0.417 0.000 2.197 409 L HA -0.287 4.053 4.340 -0.000 0.000 0.215 409 L C 2.461 179.261 176.870 -0.117 0.000 1.095 409 L CA 1.374 56.029 54.840 -0.309 0.000 0.764 409 L CB -0.575 41.219 42.059 -0.441 0.000 0.897 409 L HN 0.415 nan 8.230 nan 0.000 0.436 410 E N 0.267 120.415 120.200 -0.086 0.000 2.065 410 E HA -0.258 4.091 4.350 -0.000 0.000 0.201 410 E C 2.171 178.737 176.600 -0.057 0.000 1.016 410 E CA 1.632 58.020 56.400 -0.020 0.000 0.818 410 E CB 0.114 29.820 29.700 0.009 0.000 0.749 410 E HN 0.322 nan 8.360 nan 0.000 0.453 411 K N -0.057 120.293 120.400 -0.083 0.000 2.062 411 K HA 0.011 4.331 4.320 -0.000 0.000 0.205 411 K C 1.288 177.837 176.600 -0.086 0.000 1.051 411 K CA 0.390 56.601 56.287 -0.126 0.000 0.941 411 K CB -0.486 31.952 32.500 -0.104 0.000 0.719 411 K HN 0.124 nan 8.250 nan 0.000 0.440 431 S N 0.927 116.696 115.700 0.115 0.000 2.933 431 S HA -0.418 4.052 4.470 -0.000 0.000 0.467 431 S C 1.366 175.895 174.600 -0.119 0.000 1.198 431 S CA 2.393 60.563 58.200 -0.050 0.000 2.572 431 S CB -1.535 61.558 63.200 -0.179 0.000 1.953 431 S HN 0.579 nan 8.310 nan 0.000 0.493 432 H N 1.522 120.565 119.070 -0.045 0.000 2.422 432 H HA 0.038 4.594 4.556 -0.000 0.000 0.298 432 H C 2.264 177.541 175.328 -0.083 0.000 1.098 432 H CA 1.686 57.694 56.048 -0.065 0.000 1.315 432 H CB -0.380 29.331 29.762 -0.085 0.000 1.382 432 H HN 0.412 nan 8.280 nan 0.000 0.523 433 L N -0.278 120.915 121.223 -0.050 0.000 2.027 433 L HA -0.177 4.163 4.340 -0.000 0.000 0.206 433 L C 2.829 179.703 176.870 0.007 0.000 1.074 433 L CA 0.963 55.706 54.840 -0.163 0.000 0.745 433 L CB -0.334 41.295 42.059 -0.715 0.000 0.898 433 L HN 0.270 nan 8.230 nan 0.000 0.433 434 C N -0.886 118.449 119.300 0.057 0.000 3.206 434 C HA -0.172 4.288 4.460 -0.000 0.000 0.294 434 C C 2.424 177.428 174.990 0.024 0.000 1.244 434 C CA -0.014 59.061 59.018 0.095 0.000 1.787 434 C CB -1.086 26.714 27.740 0.100 0.000 2.096 434 C HN 0.428 nan 8.230 nan 0.000 0.449 435 L N 0.850 122.067 121.223 -0.011 0.000 2.173 435 L HA -0.273 4.067 4.340 -0.000 0.000 0.239 435 L C 2.477 179.335 176.870 -0.019 0.000 1.123 435 L CA 2.205 57.024 54.840 -0.034 0.000 0.847 435 L CB -1.229 40.779 42.059 -0.085 0.000 0.940 435 L HN 0.335 nan 8.230 nan 0.000 0.450 436 V N -1.478 118.436 119.914 0.001 0.000 2.427 436 V HA -0.039 4.081 4.120 -0.000 0.000 0.248 436 V C 2.029 178.111 176.094 -0.020 0.000 1.051 436 V CA 1.874 64.177 62.300 0.006 0.000 1.048 436 V CB -0.345 31.497 31.823 0.032 0.000 0.666 436 V HN 0.864 nan 8.190 nan 0.000 0.456 437 G N -0.939 107.851 108.800 -0.017 0.000 2.336 437 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.194 437 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.194 437 G C 0.057 174.931 174.900 -0.044 0.000 0.999 437 G CA -0.083 44.959 45.100 -0.096 0.000 0.669 437 G HN 0.494 nan 8.290 nan 0.000 0.482 438 N N 3.162 121.937 118.700 0.124 0.000 2.073 438 N HA 0.097 4.837 4.740 -0.000 0.000 0.276 438 N C -2.461 173.430 175.510 0.635 0.000 1.253 438 N CA 0.271 53.509 53.050 0.315 0.000 0.815 438 N CB 0.641 39.281 38.487 0.255 0.000 1.051 438 N HN 0.314 nan 8.380 nan 0.000 0.477 439 P HA -0.003 nan 4.420 nan 0.000 0.271 439 P C 0.562 177.997 177.300 0.226 0.000 1.218 439 P CA -0.234 63.089 63.100 0.373 0.000 0.780 439 P CB 1.287 33.080 31.700 0.154 0.000 0.901 440 V N 2.838 122.671 119.914 -0.135 0.000 2.492 440 V HA 0.099 4.219 4.120 -0.000 0.000 0.241 440 V C 0.743 176.739 176.094 -0.164 0.000 1.041 440 V CA 1.239 63.334 62.300 -0.341 0.000 1.057 440 V CB -0.165 31.155 31.823 -0.838 0.000 0.711 440 V HN 0.322 nan 8.190 nan 0.000 0.468 441 L N 0.096 121.194 121.223 -0.209 0.000 2.354 441 L HA 0.587 4.927 4.340 -0.000 0.000 0.264 441 L C -0.657 176.110 176.870 -0.171 0.000 1.008 441 L CA -0.310 54.443 54.840 -0.145 0.000 0.819 441 L CB 2.018 43.983 42.059 -0.156 0.000 1.339 441 L HN -0.112 nan 8.230 nan 0.000 0.420 442 K N 1.634 121.968 120.400 -0.109 0.000 2.535 442 K HA 0.359 4.678 4.320 -0.000 0.000 0.250 442 K C -1.027 175.528 176.600 -0.076 0.000 0.948 442 K CA -0.686 55.542 56.287 -0.100 0.000 0.796 442 K CB 1.280 33.760 32.500 -0.034 0.000 1.216 442 K HN 0.693 nan 8.250 nan 0.000 0.432 443 N N 2.662 121.307 118.700 -0.091 0.000 2.699 443 N HA -0.227 4.513 4.740 -0.000 0.000 0.256 443 N C -0.596 174.862 175.510 -0.086 0.000 0.993 443 N CA 0.678 53.682 53.050 -0.076 0.000 0.759 443 N CB -0.886 37.574 38.487 -0.045 0.000 0.906 443 N HN 0.397 nan 8.380 nan 0.000 0.541 444 I N 1.384 121.889 120.570 -0.109 0.000 2.371 444 I HA 0.165 4.335 4.170 -0.000 0.000 0.290 444 I C 0.597 176.614 176.117 -0.167 0.000 1.028 444 I CA -0.399 60.826 61.300 -0.125 0.000 1.345 444 I CB 0.651 38.580 38.000 -0.119 0.000 1.407 444 I HN 0.119 nan 8.210 nan 0.000 0.501 445 N N 7.793 126.354 118.700 -0.232 0.000 2.284 445 N HA 0.718 5.458 4.740 -0.000 0.000 0.300 445 N C -1.085 174.034 175.510 -0.653 0.000 1.047 445 N CA -0.496 52.359 53.050 -0.325 0.000 0.821 445 N CB 2.871 41.206 38.487 -0.255 0.000 1.337 445 N HN 0.330 nan 8.380 nan 0.000 0.482 446 L N -0.365 120.502 121.223 -0.594 0.000 2.505 446 L HA 0.628 4.968 4.340 -0.000 0.000 0.259 446 L C -1.027 175.676 176.870 -0.277 0.000 0.952 446 L CA -0.818 53.551 54.840 -0.784 0.000 0.840 446 L CB 1.777 43.571 42.059 -0.442 0.000 1.358 446 L HN 0.371 nan 8.230 nan 0.000 0.409 447 N N 2.212 120.886 118.700 -0.043 0.000 2.549 447 N HA 0.728 5.468 4.740 -0.000 0.000 0.281 447 N C -1.751 173.842 175.510 0.139 0.000 1.084 447 N CA -0.361 52.727 53.050 0.064 0.000 0.862 447 N CB 1.190 39.723 38.487 0.076 0.000 1.333 447 N HN 0.678 nan 8.380 nan 0.000 0.523 448 I N 2.243 122.869 120.570 0.092 0.000 2.410 448 I HA 0.299 4.469 4.170 -0.000 0.000 0.286 448 I C 0.266 176.426 176.117 0.072 0.000 1.009 448 I CA -0.575 60.785 61.300 0.099 0.000 1.111 448 I CB 1.415 39.473 38.000 0.098 0.000 1.262 448 I HN 0.557 nan 8.210 nan 0.000 0.443 449 E N 3.752 123.991 120.200 0.066 0.000 2.374 449 E HA 0.143 4.493 4.350 -0.000 0.000 0.260 449 E C -0.044 176.589 176.600 0.054 0.000 1.101 449 E CA -0.694 55.738 56.400 0.053 0.000 0.907 449 E CB 1.166 30.893 29.700 0.045 0.000 1.014 449 E HN 0.293 nan 8.360 nan 0.000 0.427 450 K N 0.490 120.920 120.400 0.050 0.000 2.530 450 K HA -0.090 4.230 4.320 -0.000 0.000 0.280 450 K C 0.705 177.334 176.600 0.049 0.000 1.004 450 K CA 1.298 57.616 56.287 0.052 0.000 1.071 450 K CB -0.177 32.350 32.500 0.045 0.000 0.876 450 K HN 0.704 nan 8.250 nan 0.000 0.487 451 G N 2.388 111.222 108.800 0.057 0.000 2.159 451 G HA2 -0.276 3.683 3.960 -0.000 0.000 0.256 451 G HA3 -0.276 3.683 3.960 -0.000 0.000 0.256 451 G C -0.157 174.769 174.900 0.043 0.000 0.977 451 G CA 0.404 45.532 45.100 0.047 0.000 0.652 451 G HN 0.659 nan 8.290 nan 0.000 0.531 452 E N -0.665 119.567 120.200 0.054 0.000 2.250 452 E HA 0.659 5.009 4.350 -0.000 0.000 0.265 452 E C 0.223 176.865 176.600 0.071 0.000 1.033 452 E CA -0.732 55.702 56.400 0.056 0.000 0.888 452 E CB 1.175 30.912 29.700 0.061 0.000 1.151 452 E HN 0.370 nan 8.360 nan 0.000 0.412 453 M N 2.959 122.604 119.600 0.075 0.000 2.311 453 M HA 0.344 4.824 4.480 -0.000 0.000 0.325 453 M C -1.781 174.589 176.300 0.117 0.000 1.061 453 M CA -0.554 54.806 55.300 0.098 0.000 0.957 453 M CB 1.091 33.749 32.600 0.097 0.000 1.646 453 M HN 0.353 nan 8.290 nan 0.000 0.434 454 L N 4.851 126.153 121.223 0.132 0.000 2.264 454 L HA 0.720 5.060 4.340 -0.000 0.000 0.289 454 L C -0.706 176.267 176.870 0.171 0.000 1.044 454 L CA -0.393 54.537 54.840 0.150 0.000 0.807 454 L CB 1.309 43.459 42.059 0.151 0.000 1.192 454 L HN 1.005 nan 8.230 nan 0.000 0.425 455 A N 7.163 130.094 122.820 0.186 0.000 2.269 455 A HA 0.545 4.865 4.320 -0.000 0.000 0.302 455 A C -0.381 177.319 177.584 0.194 0.000 1.266 455 A CA -0.444 51.718 52.037 0.210 0.000 0.894 455 A CB 0.126 19.267 19.000 0.235 0.000 1.147 455 A HN 0.731 nan 8.150 nan 0.000 0.537 456 I N 2.749 123.428 120.570 0.182 0.000 2.312 456 I HA 0.386 4.556 4.170 -0.000 0.000 0.290 456 I C 0.638 176.853 176.117 0.164 0.000 1.008 456 I CA 0.015 61.415 61.300 0.166 0.000 1.226 456 I CB 1.737 39.823 38.000 0.143 0.000 1.371 456 I HN 0.700 nan 8.210 nan 0.000 0.468 457 T N 3.651 118.302 114.554 0.162 0.000 2.693 457 T HA 0.943 5.293 4.350 -0.000 0.000 0.278 457 T C -0.417 174.368 174.700 0.141 0.000 0.994 457 T CA -0.136 62.058 62.100 0.157 0.000 1.033 457 T CB 2.008 70.982 68.868 0.177 0.000 1.342 457 T HN 0.920 nan 8.240 nan 0.000 0.538 458 G N 0.803 109.688 108.800 0.142 0.000 2.359 458 G HA2 0.395 4.355 3.960 -0.000 0.000 0.293 458 G HA3 0.395 4.355 3.960 -0.000 0.000 0.293 458 G C -0.498 174.487 174.900 0.140 0.000 1.300 458 G CA 0.067 45.244 45.100 0.128 0.000 0.888 458 G HN 1.356 nan 8.290 nan 0.000 0.541 459 S N -1.096 114.700 115.700 0.161 0.000 2.614 459 S HA 0.611 5.081 4.470 -0.000 0.000 0.265 459 S C 0.860 175.558 174.600 0.162 0.000 1.303 459 S CA 0.793 59.094 58.200 0.168 0.000 1.000 459 S CB 1.323 64.680 63.200 0.261 0.000 0.935 459 S HN 2.128 nan 8.310 nan 0.000 0.551 460 T N -0.646 113.989 114.554 0.136 0.000 2.926 460 T HA 0.437 4.787 4.350 -0.000 0.000 0.307 460 T C 1.485 176.264 174.700 0.132 0.000 1.059 460 T CA 0.592 62.763 62.100 0.119 0.000 1.122 460 T CB -0.422 68.501 68.868 0.092 0.000 0.972 460 T HN 2.224 nan 8.240 nan 0.000 0.545 461 G N 2.659 111.536 108.800 0.128 0.000 2.175 461 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.265 461 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.265 461 G C 0.993 175.980 174.900 0.146 0.000 0.979 461 G CA 1.090 46.277 45.100 0.145 0.000 0.663 461 G HN 1.799 nan 8.290 nan 0.000 0.533 462 S N -0.591 115.193 115.700 0.140 0.000 2.603 462 S HA 0.385 4.855 4.470 -0.000 0.000 0.229 462 S C 2.075 176.737 174.600 0.103 0.000 0.972 462 S CA 1.210 59.487 58.200 0.129 0.000 0.935 462 S CB 0.043 63.344 63.200 0.168 0.000 0.769 462 S HN 2.346 nan 8.310 nan 0.000 0.536 463 G N 1.231 110.089 108.800 0.097 0.000 2.163 463 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.213 463 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.213 463 G C 0.767 175.702 174.900 0.058 0.000 0.991 463 G CA 0.207 45.344 45.100 0.062 0.000 0.653 463 G HN 0.494 nan 8.290 nan 0.000 0.518 464 K N -0.117 120.331 120.400 0.081 0.000 2.009 464 K HA -0.097 4.223 4.320 -0.000 0.000 0.210 464 K C 2.516 179.163 176.600 0.078 0.000 1.049 464 K CA 1.947 58.285 56.287 0.085 0.000 0.929 464 K CB -0.454 32.108 32.500 0.104 0.000 0.714 464 K HN 0.328 nan 8.250 nan 0.000 0.440 465 T N 1.048 115.651 114.554 0.082 0.000 2.788 465 T HA -0.108 4.242 4.350 -0.000 0.000 0.268 465 T C 2.131 176.862 174.700 0.052 0.000 1.044 465 T CA 1.519 63.666 62.100 0.079 0.000 1.139 465 T CB -0.170 68.744 68.868 0.076 0.000 0.867 465 T HN 0.161 nan 8.240 nan 0.000 0.454 466 S N 1.302 117.041 115.700 0.066 0.000 2.382 466 S HA -0.030 4.440 4.470 -0.000 0.000 0.228 466 S C 1.910 176.520 174.600 0.017 0.000 1.027 466 S CA 0.539 58.818 58.200 0.133 0.000 0.991 466 S CB -0.475 62.803 63.200 0.130 0.000 0.823 466 S HN 0.279 nan 8.310 nan 0.000 0.469 467 L N 1.506 122.724 121.223 -0.008 0.000 2.079 467 L HA -0.049 4.290 4.340 -0.000 0.000 0.210 467 L C 1.728 178.574 176.870 -0.040 0.000 1.081 467 L CA 1.636 56.455 54.840 -0.034 0.000 0.752 467 L CB -0.829 41.223 42.059 -0.012 0.000 0.896 467 L HN 0.184 nan 8.230 nan 0.000 0.433 468 L N -1.234 119.974 121.223 -0.025 0.000 2.109 468 L HA -0.081 4.259 4.340 -0.000 0.000 0.207 468 L C 2.409 179.182 176.870 -0.161 0.000 1.086 468 L CA 1.328 56.123 54.840 -0.074 0.000 0.760 468 L CB -1.048 40.994 42.059 -0.028 0.000 0.910 468 L HN 0.254 nan 8.230 nan 0.000 0.437 469 M N -1.240 118.291 119.600 -0.114 0.000 2.159 469 M HA -0.172 4.307 4.480 -0.000 0.000 0.263 469 M C 2.337 178.585 176.300 -0.086 0.000 1.063 469 M CA 1.339 56.582 55.300 -0.095 0.000 1.110 469 M CB -1.193 31.460 32.600 0.089 0.000 1.374 469 M HN 0.217 nan 8.290 nan 0.000 0.411 470 L N 0.973 122.141 121.223 -0.092 0.000 2.012 470 L HA -0.158 4.182 4.340 -0.000 0.000 0.210 470 L C 2.211 179.029 176.870 -0.086 0.000 1.073 470 L CA 1.766 56.538 54.840 -0.112 0.000 0.748 470 L CB -0.588 41.395 42.059 -0.127 0.000 0.891 470 L HN 0.206 nan 8.230 nan 0.000 0.431 471 I N -0.973 119.544 120.570 -0.088 0.000 2.361 471 I HA -0.295 3.875 4.170 -0.000 0.000 0.251 471 I C 2.007 178.076 176.117 -0.079 0.000 1.133 471 I CA 1.107 62.359 61.300 -0.080 0.000 1.413 471 I CB -0.379 37.549 38.000 -0.119 0.000 1.073 471 I HN 0.254 nan 8.210 nan 0.000 0.424 472 L N 0.639 121.787 121.223 -0.125 0.000 2.599 472 L HA 0.144 4.484 4.340 -0.000 0.000 0.230 472 L C 1.598 178.433 176.870 -0.058 0.000 1.141 472 L CA 0.571 55.343 54.840 -0.113 0.000 0.877 472 L CB -0.402 41.525 42.059 -0.220 0.000 1.009 472 L HN 0.521 nan 8.230 nan 0.000 0.447 473 G N -0.372 108.398 108.800 -0.051 0.000 2.159 473 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.256 473 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.256 473 G C 0.855 175.728 174.900 -0.044 0.000 0.977 473 G CA 0.264 45.341 45.100 -0.039 0.000 0.652 473 G HN 0.346 nan 8.290 nan 0.000 0.531 474 E N -1.079 119.093 120.200 -0.046 0.000 2.299 474 E HA 0.152 4.502 4.350 -0.000 0.000 0.193 474 E C 1.061 177.650 176.600 -0.020 0.000 0.998 474 E CA 0.722 57.115 56.400 -0.011 0.000 0.851 474 E CB 0.278 29.985 29.700 0.013 0.000 0.795 474 E HN 0.739 nan 8.360 nan 0.000 0.492 475 L N 1.328 122.489 121.223 -0.104 0.000 2.385 475 L HA 0.269 4.609 4.340 -0.000 0.000 0.273 475 L C -0.432 176.305 176.870 -0.222 0.000 0.990 475 L CA -0.786 53.888 54.840 -0.277 0.000 0.821 475 L CB 1.674 43.423 42.059 -0.517 0.000 1.279 475 L HN -0.185 nan 8.230 nan 0.000 0.412 476 E N 3.698 123.770 120.200 -0.214 0.000 2.331 476 E HA 0.503 4.853 4.350 -0.000 0.000 0.272 476 E C -0.621 175.876 176.600 -0.172 0.000 1.036 476 E CA -0.546 55.767 56.400 -0.145 0.000 0.864 476 E CB 1.356 30.998 29.700 -0.096 0.000 1.035 476 E HN 0.823 nan 8.360 nan 0.000 0.408 477 A N 2.557 125.295 122.820 -0.137 0.000 2.409 477 A HA 0.194 4.514 4.320 -0.000 0.000 0.267 477 A C 0.939 178.443 177.584 -0.134 0.000 1.127 477 A CA -0.392 51.552 52.037 -0.154 0.000 0.795 477 A CB 0.762 19.690 19.000 -0.120 0.000 1.061 477 A HN 0.670 nan 8.150 nan 0.000 0.502 478 S N 1.316 116.902 115.700 -0.191 0.000 2.421 478 S HA 0.077 4.547 4.470 -0.000 0.000 0.224 478 S C 0.646 175.197 174.600 -0.081 0.000 1.035 478 S CA 0.840 58.973 58.200 -0.113 0.000 0.953 478 S CB -0.018 63.083 63.200 -0.166 0.000 0.810 478 S HN 0.835 nan 8.310 nan 0.000 0.497 479 E N -1.094 119.018 120.200 -0.146 0.000 2.336 479 E HA 0.614 4.964 4.350 -0.000 0.000 0.267 479 E C -0.377 176.162 176.600 -0.102 0.000 0.906 479 E CA -0.475 55.871 56.400 -0.089 0.000 0.781 479 E CB 2.129 31.783 29.700 -0.076 0.000 1.261 479 E HN 0.298 nan 8.360 nan 0.000 0.436 480 G N 1.013 109.770 108.800 -0.073 0.000 2.515 480 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.686 480 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.686 480 G C -1.199 173.662 174.900 -0.065 0.000 1.274 480 G CA -1.123 43.933 45.100 -0.074 0.000 0.874 480 G HN 0.297 nan 8.290 nan 0.000 0.631 481 I N 1.535 122.069 120.570 -0.060 0.000 2.363 481 I HA 0.285 4.454 4.170 -0.000 0.000 0.292 481 I C 0.427 176.511 176.117 -0.056 0.000 1.075 481 I CA -0.777 60.492 61.300 -0.052 0.000 1.333 481 I CB 1.025 38.998 38.000 -0.045 0.000 1.415 481 I HN 0.467 nan 8.210 nan 0.000 0.502 482 I N 8.383 128.924 120.570 -0.048 0.000 2.371 482 I HA 0.250 4.420 4.170 -0.000 0.000 0.282 482 I C -0.188 175.919 176.117 -0.016 0.000 1.031 482 I CA -0.673 60.607 61.300 -0.034 0.000 1.180 482 I CB 0.345 38.323 38.000 -0.038 0.000 1.336 482 I HN 0.454 nan 8.210 nan 0.000 0.467 483 K N 6.883 127.280 120.400 -0.005 0.000 2.316 483 K HA 0.440 4.760 4.320 -0.000 0.000 0.267 483 K C -1.018 175.620 176.600 0.063 0.000 1.025 483 K CA -0.477 55.810 56.287 -0.000 0.000 0.896 483 K CB 1.276 33.770 32.500 -0.010 0.000 1.124 483 K HN 0.655 nan 8.250 nan 0.000 0.451 484 H N -1.154 117.900 119.070 -0.028 0.000 3.079 484 H HA 0.392 4.948 4.556 -0.000 0.000 0.356 484 H C -1.686 173.629 175.328 -0.021 0.000 1.221 484 H CA -0.710 55.325 56.048 -0.021 0.000 1.185 484 H CB 1.456 31.205 29.762 -0.022 0.000 1.882 484 H HN 0.300 nan 8.280 nan 0.000 0.543 485 S N 2.684 118.182 115.700 -0.336 0.000 2.552 485 S HA 0.821 5.290 4.470 -0.000 0.000 0.314 485 S C 0.072 174.601 174.600 -0.119 0.000 1.099 485 S CA -0.195 57.800 58.200 -0.342 0.000 1.070 485 S CB 1.088 64.212 63.200 -0.128 0.000 0.998 485 S HN 1.368 nan 8.310 nan 0.000 0.474 486 G N 2.394 111.126 108.800 -0.114 0.000 2.340 486 G HA2 0.168 4.128 3.960 -0.000 0.000 0.282 486 G HA3 0.168 4.128 3.960 -0.000 0.000 0.282 486 G C -1.714 173.270 174.900 0.140 0.000 1.312 486 G CA -1.244 43.898 45.100 0.070 0.000 0.942 486 G HN 0.645 nan 8.290 nan 0.000 0.495 487 R N -0.810 119.730 120.500 0.068 0.000 2.438 487 R HA 0.534 4.873 4.340 -0.000 0.000 0.287 487 R C 0.162 176.451 176.300 -0.017 0.000 1.077 487 R CA -0.169 55.948 56.100 0.028 0.000 1.034 487 R CB 1.643 31.937 30.300 -0.010 0.000 0.993 487 R HN 0.960 nan 8.270 nan 0.000 0.459 488 V N 0.870 120.767 119.914 -0.028 0.000 2.604 488 V HA 0.522 4.642 4.120 -0.000 0.000 0.305 488 V C -0.713 175.330 176.094 -0.086 0.000 1.043 488 V CA -0.428 61.798 62.300 -0.122 0.000 0.888 488 V CB 2.104 33.843 31.823 -0.141 0.000 0.995 488 V HN 0.718 nan 8.190 nan 0.000 0.429 489 S N 5.943 121.529 115.700 -0.190 0.000 2.437 489 S HA 0.689 5.159 4.470 -0.000 0.000 0.305 489 S C -1.158 173.540 174.600 0.164 0.000 1.109 489 S CA -0.481 57.708 58.200 -0.019 0.000 1.099 489 S CB 0.779 63.924 63.200 -0.092 0.000 1.004 489 S HN 0.919 nan 8.310 nan 0.000 0.475 490 F N 5.918 125.917 119.950 0.082 0.000 2.427 490 F HA 0.573 5.099 4.527 -0.000 0.000 0.348 490 F C -0.410 175.486 175.800 0.159 0.000 1.125 490 F CA -1.594 56.472 58.000 0.109 0.000 0.989 490 F CB 0.816 39.879 39.000 0.106 0.000 1.165 490 F HN 0.633 nan 8.300 nan 0.000 0.442 491 C N 7.510 126.632 119.300 -0.296 0.000 2.251 491 C HA 0.755 5.215 4.460 -0.000 0.000 0.323 491 C C 0.015 174.533 174.990 -0.787 0.000 1.241 491 C CA -0.267 58.499 59.018 -0.419 0.000 1.601 491 C CB -1.258 26.379 27.740 -0.171 0.000 2.251 491 C HN 0.922 nan 8.230 nan 0.000 0.488 492 S N 4.941 120.078 115.700 -0.938 0.000 2.617 492 S HA 0.258 4.728 4.470 -0.000 0.000 0.269 492 S C 0.849 175.373 174.600 -0.127 0.000 1.292 492 S CA -0.521 57.329 58.200 -0.583 0.000 1.010 492 S CB 1.027 64.135 63.200 -0.152 0.000 0.944 492 S HN 0.870 nan 8.310 nan 0.000 0.536 493 Q N -0.405 119.426 119.800 0.051 0.000 2.096 493 Q HA -0.083 4.257 4.340 -0.000 0.000 0.204 493 Q C 0.121 176.211 176.000 0.151 0.000 0.982 493 Q CA 1.108 56.966 55.803 0.091 0.000 0.850 493 Q CB -0.227 28.588 28.738 0.128 0.000 0.901 493 Q HN 0.750 nan 8.270 nan 0.000 0.422 494 F N 2.121 122.121 119.950 0.084 0.000 2.502 494 F HA 0.024 4.551 4.527 -0.000 0.000 0.361 494 F C -0.232 175.648 175.800 0.133 0.000 1.157 494 F CA -0.409 57.666 58.000 0.125 0.000 1.096 494 F CB 0.363 39.458 39.000 0.158 0.000 1.141 494 F HN -0.261 nan 8.300 nan 0.000 0.579 495 S N 8.210 123.638 115.700 -0.453 0.000 2.962 495 S HA -0.008 4.462 4.470 -0.000 0.000 0.320 495 S C -0.180 173.869 174.600 -0.918 0.000 1.186 495 S CA -0.509 57.332 58.200 -0.598 0.000 1.180 495 S CB -0.731 62.229 63.200 -0.399 0.000 1.491 495 S HN 0.623 nan 8.310 nan 0.000 0.556 496 W N 2.842 123.625 121.300 -0.862 0.000 2.202 496 W HA 0.574 5.234 4.660 -0.000 0.000 0.332 496 W C -0.799 175.544 176.519 -0.294 0.000 1.263 496 W CA -1.169 55.802 57.345 -0.623 0.000 1.223 496 W CB -0.002 29.379 29.460 -0.132 0.000 1.128 496 W HN 0.150 nan 8.180 nan 0.000 0.573 497 I N 5.041 125.622 120.570 0.018 0.000 2.468 497 I HA 0.152 4.322 4.170 -0.000 0.000 0.285 497 I C 0.063 176.218 176.117 0.065 0.000 1.039 497 I CA -1.449 59.812 61.300 -0.065 0.000 1.074 497 I CB 1.760 39.695 38.000 -0.107 0.000 1.228 497 I HN 0.343 nan 8.210 nan 0.000 0.436 498 M N 7.203 126.835 119.600 0.053 0.000 2.242 498 M HA 0.321 4.801 4.480 -0.000 0.000 0.344 498 M C -2.222 174.069 176.300 -0.016 0.000 1.140 498 M CA -1.874 53.433 55.300 0.011 0.000 1.160 498 M CB 0.171 32.706 32.600 -0.107 0.000 1.491 498 M HN 0.080 nan 8.290 nan 0.000 0.459 499 P HA 0.242 nan 4.420 nan 0.000 0.261 499 P C 0.090 177.385 177.300 -0.008 0.000 1.183 499 P CA 0.600 63.694 63.100 -0.010 0.000 0.761 499 P CB 0.273 31.972 31.700 -0.002 0.000 0.785 500 G N 1.472 110.264 108.800 -0.012 0.000 2.362 500 G HA2 0.261 4.221 3.960 -0.000 0.000 0.288 500 G HA3 0.261 4.221 3.960 -0.000 0.000 0.288 500 G C -0.600 174.291 174.900 -0.015 0.000 1.305 500 G CA -0.264 44.833 45.100 -0.005 0.000 0.910 500 G HN 0.599 nan 8.290 nan 0.000 0.518 501 T N -1.186 113.361 114.554 -0.011 0.000 2.788 501 T HA 0.519 4.869 4.350 -0.000 0.000 0.287 501 T C 1.904 176.603 174.700 -0.002 0.000 1.007 501 T CA 0.151 62.243 62.100 -0.013 0.000 1.005 501 T CB 0.850 69.707 68.868 -0.019 0.000 1.012 501 T HN 0.628 nan 8.240 nan 0.000 0.530 502 I N 0.593 121.174 120.570 0.018 0.000 2.151 502 I HA -0.179 3.991 4.170 -0.000 0.000 0.243 502 I C 2.803 178.959 176.117 0.066 0.000 1.080 502 I CA 1.928 63.254 61.300 0.043 0.000 1.339 502 I CB -0.481 37.577 38.000 0.095 0.000 1.039 502 I HN 0.833 nan 8.210 nan 0.000 0.409 503 K N 1.534 121.977 120.400 0.071 0.000 2.002 503 K HA -0.228 4.092 4.320 -0.000 0.000 0.209 503 K C 1.934 178.521 176.600 -0.021 0.000 1.048 503 K CA 1.841 58.154 56.287 0.043 0.000 0.930 503 K CB -0.129 32.284 32.500 -0.146 0.000 0.714 503 K HN 0.303 nan 8.250 nan 0.000 0.438 504 E N 0.404 120.588 120.200 -0.026 0.000 2.130 504 E HA -0.187 4.163 4.350 -0.000 0.000 0.196 504 E C 1.949 178.600 176.600 0.086 0.000 0.998 504 E CA 1.193 57.609 56.400 0.027 0.000 0.806 504 E CB -0.110 29.615 29.700 0.042 0.000 0.738 504 E HN 0.397 nan 8.360 nan 0.000 0.459 505 N N 0.366 119.089 118.700 0.038 0.000 2.309 505 N HA -0.084 4.656 4.740 -0.000 0.000 0.182 505 N C 1.793 177.308 175.510 0.008 0.000 1.018 505 N CA 0.828 53.879 53.050 0.002 0.000 0.876 505 N CB 0.117 38.556 38.487 -0.080 0.000 0.972 505 N HN 0.207 nan 8.380 nan 0.000 0.434 506 I N 0.249 120.837 120.570 0.030 0.000 2.400 506 I HA -0.084 4.086 4.170 -0.000 0.000 0.248 506 I C 1.501 177.612 176.117 -0.011 0.000 1.109 506 I CA 0.647 61.959 61.300 0.019 0.000 1.425 506 I CB 0.130 38.183 38.000 0.089 0.000 1.094 506 I HN -0.072 nan 8.210 nan 0.000 0.425 507 I N 0.621 121.161 120.570 -0.051 0.000 3.749 507 I HA -0.078 4.092 4.170 -0.000 0.000 0.314 507 I C 0.318 176.505 176.117 0.117 0.000 1.278 507 I CA -0.200 61.039 61.300 -0.101 0.000 1.158 507 I CB -0.149 37.763 38.000 -0.146 0.000 1.018 507 I HN 0.015 nan 8.210 nan 0.000 0.435 508 F N 2.233 122.222 119.950 0.064 0.000 2.440 508 F HA 0.153 4.680 4.527 -0.000 0.000 0.379 508 F C 1.469 177.355 175.800 0.142 0.000 1.061 508 F CA 0.526 58.593 58.000 0.112 0.000 1.026 508 F CB -0.531 38.571 39.000 0.170 0.000 0.967 508 F HN 0.305 nan 8.300 nan 0.000 0.547 509 G N 3.523 111.958 108.800 -0.609 0.000 2.245 509 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.264 509 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.264 509 G C 0.152 174.945 174.900 -0.178 0.000 0.985 509 G CA 0.255 45.016 45.100 -0.565 0.000 0.625 509 G HN 0.761 nan 8.290 nan 0.000 0.536 510 V N 1.610 121.519 119.914 -0.008 0.000 2.997 510 V HA 0.650 4.770 4.120 -0.000 0.000 0.311 510 V C 1.102 177.295 176.094 0.165 0.000 1.066 510 V CA 0.076 62.446 62.300 0.117 0.000 1.039 510 V CB 1.731 33.719 31.823 0.275 0.000 1.081 510 V HN 0.878 nan 8.190 nan 0.000 0.467 511 S N 1.650 117.446 115.700 0.160 0.000 2.586 511 S HA 0.469 4.939 4.470 -0.000 0.000 0.274 511 S C -0.740 174.012 174.600 0.253 0.000 1.281 511 S CA -0.428 57.862 58.200 0.151 0.000 1.035 511 S CB 0.569 63.817 63.200 0.081 0.000 0.962 511 S HN 0.545 nan 8.310 nan 0.000 0.512 512 Y N 1.575 121.933 120.300 0.096 0.000 2.346 512 Y HA 0.417 4.967 4.550 -0.000 0.000 0.330 512 Y C -0.130 175.843 175.900 0.122 0.000 1.178 512 Y CA 0.150 58.310 58.100 0.101 0.000 1.331 512 Y CB 0.744 39.190 38.460 -0.023 0.000 1.253 512 Y HN 0.852 nan 8.280 nan 0.000 0.529 513 D N 4.568 124.565 120.400 -0.672 0.000 2.452 513 D HA 0.051 4.691 4.640 -0.000 0.000 0.226 513 D C 0.285 176.265 176.300 -0.533 0.000 1.366 513 D CA -0.313 53.434 54.000 -0.421 0.000 0.986 513 D CB 0.971 41.677 40.800 -0.156 0.000 1.420 513 D HN 0.708 nan 8.370 nan 0.000 0.583 514 E N 2.856 122.730 120.200 -0.542 0.000 2.038 514 E HA -0.209 4.140 4.350 -0.000 0.000 0.195 514 E C 0.974 177.664 176.600 0.150 0.000 1.000 514 E CA 1.643 57.919 56.400 -0.207 0.000 0.803 514 E CB -0.171 29.561 29.700 0.054 0.000 0.750 514 E HN 0.699 nan 8.360 nan 0.000 0.448 515 Y N -0.654 119.638 120.300 -0.014 0.000 2.373 515 Y HA -0.032 4.518 4.550 -0.000 0.000 0.293 515 Y C 2.644 178.562 175.900 0.031 0.000 1.129 515 Y CA 0.646 58.758 58.100 0.019 0.000 1.226 515 Y CB 0.005 38.465 38.460 0.000 0.000 1.000 515 Y HN 0.066 nan 8.280 nan 0.000 0.549 516 R N -0.111 120.502 120.500 0.189 0.000 2.075 516 R HA -0.188 4.151 4.340 -0.000 0.000 0.226 516 R C 2.183 178.649 176.300 0.277 0.000 1.114 516 R CA 1.158 57.345 56.100 0.145 0.000 0.972 516 R CB -0.553 29.757 30.300 0.017 0.000 0.869 516 R HN 0.343 nan 8.270 nan 0.000 0.437 517 Y N 1.648 122.093 120.300 0.240 0.000 2.145 517 Y HA -0.181 4.369 4.550 -0.000 0.000 0.286 517 Y C 1.768 177.744 175.900 0.127 0.000 1.145 517 Y CA 1.868 60.087 58.100 0.199 0.000 1.148 517 Y CB -0.032 38.464 38.460 0.059 0.000 0.981 517 Y HN -0.062 nan 8.280 nan 0.000 0.507 518 K N -0.533 119.948 120.400 0.135 0.000 2.147 518 K HA -0.163 4.157 4.320 -0.000 0.000 0.205 518 K C 2.468 179.031 176.600 -0.062 0.000 1.049 518 K CA 1.498 57.786 56.287 0.002 0.000 0.936 518 K CB -0.302 32.269 32.500 0.118 0.000 0.722 518 K HN 0.352 nan 8.250 nan 0.000 0.446 519 S N 0.205 115.904 115.700 -0.003 0.000 2.446 519 S HA -0.030 4.439 4.470 -0.000 0.000 0.225 519 S C 1.950 176.524 174.600 -0.044 0.000 1.016 519 S CA 0.362 58.548 58.200 -0.024 0.000 0.943 519 S CB 0.047 63.247 63.200 0.001 0.000 0.786 519 S HN 0.032 nan 8.310 nan 0.000 0.508 520 V N 1.510 121.405 119.914 -0.032 0.000 2.379 520 V HA -0.055 4.065 4.120 -0.000 0.000 0.245 520 V C 2.563 178.589 176.094 -0.113 0.000 1.044 520 V CA 1.556 63.834 62.300 -0.037 0.000 1.036 520 V CB -0.551 31.315 31.823 0.071 0.000 0.664 520 V HN 0.445 nan 8.190 nan 0.000 0.453 521 V N 0.064 119.842 119.914 -0.227 0.000 2.427 521 V HA -0.251 3.868 4.120 -0.000 0.000 0.248 521 V C 2.394 178.400 176.094 -0.147 0.000 1.051 521 V CA 2.309 64.456 62.300 -0.256 0.000 1.048 521 V CB -0.562 30.986 31.823 -0.457 0.000 0.666 521 V HN 0.567 nan 8.190 nan 0.000 0.456 522 K N 0.389 120.716 120.400 -0.122 0.000 2.031 522 K HA -0.084 4.236 4.320 -0.000 0.000 0.205 522 K C 2.153 178.713 176.600 -0.067 0.000 1.049 522 K CA 1.385 57.621 56.287 -0.084 0.000 0.939 522 K CB -0.301 32.157 32.500 -0.070 0.000 0.717 522 K HN 0.390 nan 8.250 nan 0.000 0.438 523 A N 0.469 123.249 122.820 -0.066 0.000 2.015 523 A HA -0.113 4.207 4.320 -0.000 0.000 0.219 523 A C 1.999 179.560 177.584 -0.039 0.000 1.163 523 A CA 1.299 53.303 52.037 -0.056 0.000 0.646 523 A CB -0.637 18.325 19.000 -0.063 0.000 0.806 523 A HN 0.540 nan 8.150 nan 0.000 0.448 524 C N -0.205 119.072 119.300 -0.038 0.000 2.573 524 C HA 0.141 4.601 4.460 -0.000 0.000 0.273 524 C C 0.576 175.560 174.990 -0.010 0.000 1.346 524 C CA 0.040 59.052 59.018 -0.011 0.000 1.702 524 C CB -1.254 26.470 27.740 -0.027 0.000 1.751 524 C HN 0.682 nan 8.230 nan 0.000 0.583 525 Q N -0.866 118.919 119.800 -0.026 0.000 2.481 525 Q HA -0.218 4.122 4.340 -0.000 0.000 0.272 525 Q C 0.705 176.680 176.000 -0.041 0.000 1.157 525 Q CA 0.719 56.507 55.803 -0.026 0.000 0.935 525 Q CB -2.035 26.704 28.738 0.002 0.000 1.338 525 Q HN 0.660 nan 8.270 nan 0.000 0.494 526 L N -0.789 120.397 121.223 -0.062 0.000 2.446 526 L HA -0.072 4.268 4.340 -0.000 0.000 0.219 526 L C 2.263 179.076 176.870 -0.094 0.000 1.116 526 L CA 0.620 55.415 54.840 -0.075 0.000 0.844 526 L CB -0.036 41.976 42.059 -0.080 0.000 0.970 526 L HN 0.134 nan 8.230 nan 0.000 0.457 527 Q N 0.469 120.216 119.800 -0.089 0.000 2.135 527 Q HA -0.255 4.084 4.340 -0.000 0.000 0.204 527 Q C 2.079 178.015 176.000 -0.108 0.000 0.981 527 Q CA 1.787 57.537 55.803 -0.088 0.000 0.856 527 Q CB -0.025 28.671 28.738 -0.070 0.000 0.902 527 Q HN 0.385 nan 8.270 nan 0.000 0.425 528 Q N 0.095 119.836 119.800 -0.098 0.000 2.170 528 Q HA -0.131 4.209 4.340 -0.000 0.000 0.203 528 Q C 1.542 177.436 176.000 -0.178 0.000 0.976 528 Q CA 1.606 57.344 55.803 -0.108 0.000 0.858 528 Q CB -0.031 28.664 28.738 -0.072 0.000 0.907 528 Q HN 0.466 nan 8.270 nan 0.000 0.433 529 D N 0.190 120.469 120.400 -0.201 0.000 2.091 529 D HA -0.092 4.548 4.640 -0.000 0.000 0.199 529 D C 1.948 177.856 176.300 -0.653 0.000 0.980 529 D CA 1.317 55.108 54.000 -0.349 0.000 0.831 529 D CB -0.208 40.469 40.800 -0.204 0.000 0.987 529 D HN 0.420 nan 8.370 nan 0.000 0.460 530 I N -0.499 119.839 120.570 -0.387 0.000 2.567 530 I HA -0.137 4.033 4.170 -0.000 0.000 0.257 530 I C 2.198 178.113 176.117 -0.337 0.000 1.184 530 I CA 1.250 62.347 61.300 -0.340 0.000 1.451 530 I CB -0.489 37.487 38.000 -0.040 0.000 1.089 530 I HN -0.181 nan 8.210 nan 0.000 0.441 531 T N 1.024 115.410 114.554 -0.280 0.000 3.072 531 T HA 0.007 4.357 4.350 -0.000 0.000 0.266 531 T C 1.566 176.146 174.700 -0.199 0.000 1.127 531 T CA 1.083 63.077 62.100 -0.176 0.000 1.107 531 T CB -0.227 68.568 68.868 -0.121 0.000 0.910 531 T HN 0.518 nan 8.240 nan 0.000 0.513 532 K N -0.039 120.132 120.400 -0.380 0.000 2.459 532 K HA 0.163 4.483 4.320 -0.000 0.000 0.193 532 K C -0.034 176.545 176.600 -0.034 0.000 1.030 532 K CA 0.212 56.353 56.287 -0.242 0.000 1.026 532 K CB 0.204 32.529 32.500 -0.292 0.000 0.809 532 K HN 0.417 nan 8.250 nan 0.000 0.504 533 F N -0.060 119.889 119.950 -0.003 0.000 2.422 533 F HA 0.272 4.798 4.527 -0.000 0.000 0.333 533 F C 1.495 177.295 175.800 -0.000 0.000 1.095 533 F CA -1.226 56.772 58.000 -0.003 0.000 1.038 533 F CB 1.314 40.311 39.000 -0.004 0.000 1.156 533 F HN -0.114 nan 8.300 nan 0.000 0.483 534 A N 1.538 124.469 122.820 0.184 0.000 1.940 534 A HA -0.132 4.187 4.320 -0.000 0.000 0.219 534 A C 1.618 179.255 177.584 0.088 0.000 1.176 534 A CA 1.503 53.599 52.037 0.098 0.000 0.631 534 A CB -0.274 18.764 19.000 0.063 0.000 0.814 534 A HN 0.704 nan 8.150 nan 0.000 0.446 535 E N -0.232 120.029 120.200 0.102 0.000 2.465 535 E HA 0.132 4.482 4.350 -0.000 0.000 0.195 535 E C 0.422 177.084 176.600 0.105 0.000 1.028 535 E CA 0.080 56.525 56.400 0.074 0.000 0.899 535 E CB -0.155 29.570 29.700 0.042 0.000 1.032 535 E HN 0.716 nan 8.360 nan 0.000 0.468 536 Q N 0.366 120.264 119.800 0.163 0.000 1.795 536 Q HA -0.306 4.033 4.340 -0.000 0.000 0.404 536 Q C 0.815 176.932 176.000 0.195 0.000 0.847 536 Q CA 1.677 57.581 55.803 0.168 0.000 0.799 536 Q CB -1.163 27.627 28.738 0.088 0.000 3.822 536 Q HN 0.155 nan 8.270 nan 0.000 0.742 537 D N 0.498 120.986 120.400 0.147 0.000 2.244 537 D HA -0.165 4.475 4.640 -0.000 0.000 0.197 537 D C 1.221 177.575 176.300 0.090 0.000 1.006 537 D CA 2.063 56.151 54.000 0.147 0.000 0.888 537 D CB -0.532 40.357 40.800 0.149 0.000 0.912 537 D HN 0.363 nan 8.370 nan 0.000 0.452 538 N N -0.911 117.826 118.700 0.062 0.000 2.322 538 N HA -0.002 4.738 4.740 -0.000 0.000 0.194 538 N C -0.210 175.310 175.510 0.017 0.000 1.126 538 N CA 0.023 53.085 53.050 0.020 0.000 0.845 538 N CB 0.479 38.965 38.487 -0.000 0.000 0.976 538 N HN -0.095 nan 8.380 nan 0.000 0.475 539 T N 1.173 115.753 114.554 0.043 0.000 2.908 539 T HA 0.042 4.392 4.350 -0.000 0.000 0.301 539 T C 0.312 174.984 174.700 -0.047 0.000 1.019 539 T CA 0.046 62.136 62.100 -0.017 0.000 1.152 539 T CB 0.959 69.802 68.868 -0.041 0.000 0.966 539 T HN -0.164 nan 8.240 nan 0.000 0.540 540 V N 6.199 126.072 119.914 -0.069 0.000 2.432 540 V HA 0.299 4.419 4.120 -0.000 0.000 0.271 540 V C 0.385 176.428 176.094 -0.086 0.000 1.046 540 V CA -0.480 61.784 62.300 -0.060 0.000 0.945 540 V CB 0.500 32.295 31.823 -0.047 0.000 0.992 540 V HN 0.640 nan 8.190 nan 0.000 0.471 541 L N 4.161 125.341 121.223 -0.071 0.000 2.344 541 L HA 0.751 5.091 4.340 -0.000 0.000 0.272 541 L C 0.951 177.790 176.870 -0.051 0.000 1.035 541 L CA -0.395 54.399 54.840 -0.076 0.000 0.807 541 L CB 1.030 43.045 42.059 -0.074 0.000 1.237 541 L HN 0.690 nan 8.230 nan 0.000 0.442 542 G N 0.032 108.804 108.800 -0.047 0.000 2.504 542 G HA2 0.352 4.312 3.960 -0.000 0.000 0.288 542 G HA3 0.352 4.312 3.960 -0.000 0.000 0.288 542 G C -0.537 174.355 174.900 -0.013 0.000 1.182 542 G CA -0.365 44.720 45.100 -0.025 0.000 0.894 542 G HN 0.682 nan 8.290 nan 0.000 0.521 543 E N -0.807 119.397 120.200 0.007 0.000 2.437 543 E HA 0.354 4.704 4.350 -0.000 0.000 0.263 543 E C 1.475 178.098 176.600 0.039 0.000 1.030 543 E CA 1.261 57.681 56.400 0.032 0.000 0.934 543 E CB 0.294 30.024 29.700 0.049 0.000 0.943 543 E HN 1.393 nan 8.360 nan 0.000 0.444 544 G N 2.554 111.388 108.800 0.057 0.000 2.304 544 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.252 544 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.252 544 G C 0.936 175.826 174.900 -0.017 0.000 1.014 544 G CA 0.463 45.593 45.100 0.050 0.000 0.619 544 G HN 1.759 nan 8.290 nan 0.000 0.525 545 G N -0.938 107.842 108.800 -0.032 0.000 2.395 545 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.292 545 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.292 545 G C 1.056 175.926 174.900 -0.051 0.000 0.953 545 G CA 0.812 45.877 45.100 -0.058 0.000 1.207 545 G HN 1.470 nan 8.290 nan 0.000 0.503 546 V N 0.544 120.439 119.914 -0.031 0.000 2.719 546 V HA -0.100 4.020 4.120 -0.000 0.000 0.252 546 V C 2.831 178.912 176.094 -0.022 0.000 1.065 546 V CA 2.692 64.983 62.300 -0.015 0.000 1.086 546 V CB -0.163 31.661 31.823 0.002 0.000 0.700 546 V HN 0.929 nan 8.190 nan 0.000 0.467 547 T N -2.625 111.907 114.554 -0.037 0.000 3.148 547 T HA 0.139 4.489 4.350 -0.000 0.000 0.253 547 T C 0.578 175.259 174.700 -0.031 0.000 1.134 547 T CA 0.020 62.099 62.100 -0.035 0.000 1.051 547 T CB -0.125 68.712 68.868 -0.051 0.000 0.959 547 T HN 0.088 nan 8.240 nan 0.000 0.525 548 L N 2.893 124.093 121.223 -0.038 0.000 2.468 548 L HA 0.504 4.844 4.340 -0.000 0.000 0.254 548 L C 0.939 177.790 176.870 -0.033 0.000 1.171 548 L CA -0.329 54.497 54.840 -0.023 0.000 0.809 548 L CB 1.174 43.208 42.059 -0.043 0.000 1.155 548 L HN 0.437 nan 8.230 nan 0.000 0.473 549 S N -0.844 114.832 115.700 -0.039 0.000 2.669 549 S HA 0.430 4.900 4.470 -0.000 0.000 0.270 549 S C 1.107 175.602 174.600 -0.176 0.000 1.225 549 S CA -0.187 57.970 58.200 -0.072 0.000 0.991 549 S CB 1.015 64.181 63.200 -0.057 0.000 0.987 549 S HN 0.743 nan 8.310 nan 0.000 0.552 550 G N 0.566 109.214 108.800 -0.254 0.000 2.418 550 G HA2 0.010 3.969 3.960 -0.000 0.000 0.217 550 G HA3 0.010 3.969 3.960 -0.000 0.000 0.217 550 G C 1.339 175.651 174.900 -0.979 0.000 1.158 550 G CA 0.601 45.345 45.100 -0.594 0.000 0.771 550 G HN 0.999 nan 8.290 nan 0.000 0.545 551 G N 0.289 108.668 108.800 -0.702 0.000 2.446 551 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.217 551 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.217 551 G C 1.806 176.543 174.900 -0.271 0.000 1.168 551 G CA 1.142 45.979 45.100 -0.438 0.000 0.771 551 G HN 0.513 nan 8.290 nan 0.000 0.551 552 Q N -0.360 119.324 119.800 -0.192 0.000 2.084 552 Q HA -0.019 4.321 4.340 -0.000 0.000 0.202 552 Q C 2.795 178.707 176.000 -0.148 0.000 0.978 552 Q CA 0.934 56.669 55.803 -0.113 0.000 0.844 552 Q CB -0.144 28.572 28.738 -0.035 0.000 0.898 552 Q HN 0.367 nan 8.270 nan 0.000 0.426 553 R N -0.084 120.290 120.500 -0.210 0.000 2.092 553 R HA -0.066 4.274 4.340 -0.000 0.000 0.231 553 R C 2.170 178.317 176.300 -0.255 0.000 1.119 553 R CA 1.074 57.039 56.100 -0.226 0.000 0.970 553 R CB -0.174 29.984 30.300 -0.236 0.000 0.864 553 R HN 0.202 nan 8.270 nan 0.000 0.440 554 A N 0.733 123.387 122.820 -0.277 0.000 1.968 554 A HA -0.095 4.225 4.320 -0.000 0.000 0.217 554 A C 1.996 179.493 177.584 -0.146 0.000 1.169 554 A CA 0.837 52.753 52.037 -0.202 0.000 0.638 554 A CB -0.177 18.749 19.000 -0.123 0.000 0.812 554 A HN 0.192 nan 8.150 nan 0.000 0.446 555 R N -0.557 119.873 120.500 -0.117 0.000 2.090 555 R HA 0.069 4.409 4.340 -0.000 0.000 0.228 555 R C 1.887 178.130 176.300 -0.095 0.000 1.110 555 R CA 1.312 57.372 56.100 -0.067 0.000 0.973 555 R CB -0.373 29.904 30.300 -0.037 0.000 0.869 555 R HN 0.534 nan 8.270 nan 0.000 0.440 556 I N 0.290 120.786 120.570 -0.123 0.000 2.252 556 I HA -0.278 3.892 4.170 -0.000 0.000 0.245 556 I C 2.655 178.655 176.117 -0.195 0.000 1.102 556 I CA 1.328 62.548 61.300 -0.133 0.000 1.385 556 I CB -0.293 37.625 38.000 -0.137 0.000 1.064 556 I HN 0.194 nan 8.210 nan 0.000 0.414 557 S N 1.049 116.591 115.700 -0.264 0.000 2.387 557 S HA -0.132 4.338 4.470 -0.000 0.000 0.226 557 S C 2.147 176.607 174.600 -0.233 0.000 1.026 557 S CA 0.773 58.757 58.200 -0.359 0.000 0.972 557 S CB -0.306 62.617 63.200 -0.461 0.000 0.814 557 S HN 0.415 nan 8.310 nan 0.000 0.477 558 L N 1.048 122.174 121.223 -0.162 0.000 2.012 558 L HA -0.092 4.248 4.340 -0.000 0.000 0.210 558 L C 2.911 179.754 176.870 -0.046 0.000 1.073 558 L CA 1.699 56.481 54.840 -0.097 0.000 0.748 558 L CB -0.986 41.034 42.059 -0.065 0.000 0.891 558 L HN 0.531 nan 8.230 nan 0.000 0.431 559 A N -0.203 122.587 122.820 -0.051 0.000 1.908 559 A HA -0.284 4.036 4.320 -0.000 0.000 0.218 559 A C 2.372 179.986 177.584 0.049 0.000 1.181 559 A CA 1.844 53.873 52.037 -0.013 0.000 0.627 559 A CB -0.650 18.319 19.000 -0.051 0.000 0.818 559 A HN 0.472 nan 8.150 nan 0.000 0.445 560 R N -0.438 120.064 120.500 0.002 0.000 2.091 560 R HA -0.135 4.204 4.340 -0.000 0.000 0.238 560 R C 2.245 178.634 176.300 0.148 0.000 1.136 560 R CA 1.571 57.703 56.100 0.053 0.000 0.959 560 R CB -0.368 29.874 30.300 -0.096 0.000 0.856 560 R HN 0.454 nan 8.270 nan 0.000 0.437 561 A N -0.074 122.803 122.820 0.095 0.000 1.930 561 A HA -0.023 4.297 4.320 -0.000 0.000 0.215 561 A C 2.168 179.925 177.584 0.289 0.000 1.176 561 A CA 1.063 53.207 52.037 0.179 0.000 0.632 561 A CB -0.150 18.923 19.000 0.122 0.000 0.819 561 A HN 0.226 nan 8.150 nan 0.000 0.445 562 V N -1.505 118.514 119.914 0.174 0.000 2.548 562 V HA -0.206 3.913 4.120 -0.000 0.000 0.249 562 V C 2.268 178.443 176.094 0.136 0.000 1.055 562 V CA 1.745 64.084 62.300 0.066 0.000 1.065 562 V CB -0.913 30.880 31.823 -0.050 0.000 0.681 562 V HN 0.727 nan 8.190 nan 0.000 0.462 563 Y N 1.575 121.923 120.300 0.080 0.000 2.314 563 Y HA -0.007 4.542 4.550 -0.000 0.000 0.293 563 Y C 1.595 177.573 175.900 0.129 0.000 1.129 563 Y CA 1.035 59.190 58.100 0.092 0.000 1.201 563 Y CB 0.051 38.579 38.460 0.114 0.000 0.999 563 Y HN 0.096 nan 8.280 nan 0.000 0.541 564 K N 2.175 122.726 120.400 0.252 0.000 2.451 564 K HA -0.092 4.228 4.320 -0.000 0.000 0.280 564 K C -0.908 175.771 176.600 0.132 0.000 1.020 564 K CA 0.147 56.538 56.287 0.173 0.000 1.008 564 K CB 0.185 32.817 32.500 0.220 0.000 0.917 564 K HN 0.174 nan 8.250 nan 0.000 0.478 565 D N 2.767 123.190 120.400 0.038 0.000 2.295 565 D HA 0.404 5.044 4.640 -0.000 0.000 0.248 565 D C -1.326 174.999 176.300 0.041 0.000 1.154 565 D CA -0.127 53.909 54.000 0.059 0.000 0.857 565 D CB 1.051 41.844 40.800 -0.012 0.000 1.117 565 D HN 0.606 nan 8.370 nan 0.000 0.468 566 A N 3.371 126.212 122.820 0.034 0.000 2.602 566 A HA 0.389 4.709 4.320 -0.000 0.000 0.290 566 A C 0.192 177.696 177.584 -0.133 0.000 1.114 566 A CA -0.666 51.274 52.037 -0.162 0.000 0.683 566 A CB 1.202 19.940 19.000 -0.437 0.000 1.281 566 A HN 0.505 nan 8.150 nan 0.000 0.416 567 D N -0.710 119.626 120.400 -0.108 0.000 2.249 567 D HA 0.123 4.763 4.640 -0.000 0.000 0.205 567 D C -0.158 176.113 176.300 -0.049 0.000 0.962 567 D CA 1.250 55.238 54.000 -0.019 0.000 0.860 567 D CB 0.387 41.211 40.800 0.039 0.000 0.955 567 D HN 0.240 nan 8.370 nan 0.000 0.505 568 L N 0.169 121.258 121.223 -0.223 0.000 2.470 568 L HA 0.306 4.646 4.340 -0.000 0.000 0.268 568 L C -2.014 174.657 176.870 -0.332 0.000 0.964 568 L CA -0.806 53.930 54.840 -0.174 0.000 0.839 568 L CB 1.891 43.832 42.059 -0.196 0.000 1.276 568 L HN -0.238 nan 8.230 nan 0.000 0.403 569 Y N 5.398 125.717 120.300 0.031 0.000 2.328 569 Y HA 0.623 5.173 4.550 -0.000 0.000 0.337 569 Y C -0.539 175.410 175.900 0.081 0.000 0.966 569 Y CA -0.548 57.590 58.100 0.063 0.000 1.136 569 Y CB 1.623 40.114 38.460 0.053 0.000 1.170 569 Y HN 0.375 nan 8.280 nan 0.000 0.470 570 L N 5.572 126.932 121.223 0.228 0.000 2.276 570 L HA 0.417 4.757 4.340 -0.000 0.000 0.286 570 L C -1.225 175.807 176.870 0.269 0.000 1.024 570 L CA -0.766 54.228 54.840 0.257 0.000 0.826 570 L CB 0.887 43.134 42.059 0.313 0.000 1.211 570 L HN 0.402 nan 8.230 nan 0.000 0.422 571 L N 3.403 124.740 121.223 0.189 0.000 2.337 571 L HA 0.315 4.655 4.340 -0.000 0.000 0.269 571 L C -0.142 176.774 176.870 0.078 0.000 1.018 571 L CA -0.214 54.679 54.840 0.089 0.000 0.876 571 L CB 0.978 43.072 42.059 0.059 0.000 1.236 571 L HN 0.401 nan 8.230 nan 0.000 0.436 572 D N 2.295 122.739 120.400 0.074 0.000 2.435 572 D HA 0.192 4.832 4.640 -0.000 0.000 0.230 572 D C 0.335 176.645 176.300 0.016 0.000 1.215 572 D CA 0.325 54.387 54.000 0.103 0.000 0.947 572 D CB 0.390 41.300 40.800 0.183 0.000 1.048 572 D HN 0.534 nan 8.370 nan 0.000 0.512 573 S N 2.852 118.553 115.700 0.002 0.000 3.698 573 S HA -0.140 4.330 4.470 -0.000 0.000 0.338 573 S C -1.220 173.303 174.600 -0.128 0.000 1.089 573 S CA 0.358 58.541 58.200 -0.030 0.000 0.991 573 S CB -1.277 61.930 63.200 0.011 0.000 0.909 573 S HN 0.572 nan 8.310 nan 0.000 0.485 574 P HA -0.021 nan 4.420 nan 0.000 0.222 574 P C 0.293 177.432 177.300 -0.268 0.000 1.147 574 P CA 0.912 63.779 63.100 -0.388 0.000 0.790 574 P CB -0.250 30.990 31.700 -0.767 0.000 0.780 575 F N 0.688 120.713 119.950 0.124 0.000 2.509 575 F HA 0.509 5.036 4.527 -0.000 0.000 0.344 575 F C 1.579 177.361 175.800 -0.031 0.000 1.197 575 F CA -0.732 57.334 58.000 0.110 0.000 1.294 575 F CB -0.040 39.078 39.000 0.196 0.000 1.643 575 F HN -0.082 nan 8.300 nan 0.000 0.596 576 G N -0.246 108.514 108.800 -0.067 0.000 3.829 576 G HA2 0.177 4.137 3.960 -0.000 0.000 0.279 576 G HA3 0.177 4.137 3.960 -0.000 0.000 0.279 576 G C -0.306 174.244 174.900 -0.584 0.000 1.008 576 G CA 0.098 44.968 45.100 -0.383 0.000 0.840 576 G HN 0.248 nan 8.290 nan 0.000 0.474 577 Y N -0.771 119.548 120.300 0.031 0.000 2.654 577 Y HA 0.507 5.057 4.550 -0.000 0.000 0.327 577 Y C 1.510 177.399 175.900 -0.019 0.000 1.122 577 Y CA -0.971 57.134 58.100 0.008 0.000 1.227 577 Y CB 1.143 39.613 38.460 0.017 0.000 1.370 577 Y HN -0.173 nan 8.280 nan 0.000 0.528 578 L N 0.294 121.611 121.223 0.157 0.000 2.156 578 L HA -0.091 4.249 4.340 -0.000 0.000 0.208 578 L C 0.283 177.153 176.870 0.001 0.000 1.095 578 L CA 0.859 55.726 54.840 0.044 0.000 0.770 578 L CB -0.379 41.707 42.059 0.045 0.000 0.914 578 L HN 0.655 nan 8.230 nan 0.000 0.439 579 D N 0.071 120.500 120.400 0.049 0.000 2.498 579 D HA -0.018 4.622 4.640 -0.000 0.000 0.229 579 D C 1.068 177.346 176.300 -0.036 0.000 1.188 579 D CA 0.028 54.037 54.000 0.014 0.000 1.028 579 D CB 0.922 41.755 40.800 0.055 0.000 1.087 579 D HN -0.100 nan 8.370 nan 0.000 0.510 580 V N 1.355 121.131 119.914 -0.230 0.000 2.591 580 V HA -0.139 3.981 4.120 -0.000 0.000 0.249 580 V C 1.628 177.539 176.094 -0.306 0.000 1.053 580 V CA 1.061 63.166 62.300 -0.325 0.000 1.068 580 V CB -0.516 31.029 31.823 -0.462 0.000 0.689 580 V HN 0.380 nan 8.190 nan 0.000 0.462 581 F N 0.085 120.043 119.950 0.014 0.000 2.113 581 F HA -0.165 4.362 4.527 -0.000 0.000 0.297 581 F C 2.599 178.403 175.800 0.006 0.000 1.103 581 F CA 1.654 59.656 58.000 0.004 0.000 1.248 581 F CB -1.275 37.727 39.000 0.003 0.000 0.999 581 F HN 0.033 nan 8.300 nan 0.000 0.475 582 T N -0.181 114.483 114.554 0.184 0.000 2.665 582 T HA -0.237 4.113 4.350 -0.000 0.000 0.268 582 T C 1.704 176.452 174.700 0.080 0.000 1.035 582 T CA 1.837 64.002 62.100 0.108 0.000 1.151 582 T CB -0.408 68.515 68.868 0.091 0.000 0.862 582 T HN 0.342 nan 8.240 nan 0.000 0.438 583 E N 0.562 120.803 120.200 0.067 0.000 2.110 583 E HA -0.155 4.194 4.350 -0.000 0.000 0.193 583 E C 2.366 178.894 176.600 -0.120 0.000 0.988 583 E CA 1.074 57.492 56.400 0.031 0.000 0.804 583 E CB -0.093 29.663 29.700 0.093 0.000 0.745 583 E HN 0.613 nan 8.360 nan 0.000 0.458 584 E N 0.746 120.928 120.200 -0.029 0.000 2.051 584 E HA -0.225 4.125 4.350 -0.000 0.000 0.192 584 E C 2.174 178.796 176.600 0.037 0.000 0.991 584 E CA 1.257 57.668 56.400 0.018 0.000 0.799 584 E CB -0.039 29.706 29.700 0.076 0.000 0.748 584 E HN 0.298 nan 8.360 nan 0.000 0.449 585 Q N 0.354 120.178 119.800 0.040 0.000 2.135 585 Q HA -0.148 4.192 4.340 -0.000 0.000 0.204 585 Q C 2.329 178.320 176.000 -0.014 0.000 0.981 585 Q CA 1.464 57.276 55.803 0.015 0.000 0.856 585 Q CB -0.200 28.550 28.738 0.020 0.000 0.902 585 Q HN 0.142 nan 8.270 nan 0.000 0.425 586 V N 0.767 120.677 119.914 -0.006 0.000 2.358 586 V HA -0.229 3.891 4.120 -0.000 0.000 0.246 586 V C 1.940 178.008 176.094 -0.043 0.000 1.047 586 V CA 1.782 64.097 62.300 0.024 0.000 1.035 586 V CB -0.645 31.291 31.823 0.188 0.000 0.658 586 V HN 0.345 nan 8.190 nan 0.000 0.452 587 F N 1.223 120.947 119.950 -0.376 0.000 2.134 587 F HA -0.179 4.348 4.527 -0.000 0.000 0.299 587 F C 2.462 178.127 175.800 -0.225 0.000 1.097 587 F CA 2.280 59.992 58.000 -0.481 0.000 1.264 587 F CB -0.100 38.382 39.000 -0.864 0.000 1.001 587 F HN 0.191 nan 8.300 nan 0.000 0.479 588 E N -0.131 119.865 120.200 -0.340 0.000 2.031 588 E HA -0.177 4.173 4.350 -0.000 0.000 0.193 588 E C 2.167 178.611 176.600 -0.260 0.000 0.994 588 E CA 1.679 57.883 56.400 -0.327 0.000 0.800 588 E CB -0.177 29.457 29.700 -0.111 0.000 0.752 588 E HN 0.440 nan 8.360 nan 0.000 0.447 589 S N -0.388 115.216 115.700 -0.160 0.000 2.395 589 S HA -0.113 4.357 4.470 -0.000 0.000 0.225 589 S C 2.010 176.534 174.600 -0.126 0.000 1.027 589 S CA 0.762 58.889 58.200 -0.122 0.000 0.965 589 S CB -0.122 63.032 63.200 -0.077 0.000 0.812 589 S HN 0.484 nan 8.310 nan 0.000 0.482 590 C N 1.041 120.271 119.300 -0.117 0.000 2.602 590 C HA 0.177 4.636 4.460 -0.000 0.000 0.282 590 C C 2.549 177.451 174.990 -0.147 0.000 1.313 590 C CA 0.328 59.289 59.018 -0.096 0.000 1.699 590 C CB -0.998 26.730 27.740 -0.020 0.000 2.124 590 C HN 0.368 nan 8.230 nan 0.000 0.509 591 V N 0.212 120.002 119.914 -0.206 0.000 2.535 591 V HA -0.083 4.037 4.120 -0.000 0.000 0.246 591 V C 2.457 178.357 176.094 -0.324 0.000 1.045 591 V CA 2.005 64.168 62.300 -0.230 0.000 1.058 591 V CB -0.693 31.039 31.823 -0.152 0.000 0.689 591 V HN 0.736 nan 8.190 nan 0.000 0.461 592 C N -0.288 118.722 119.300 -0.483 0.000 2.564 592 C HA 0.037 4.497 4.460 -0.000 0.000 0.281 592 C C 2.632 177.491 174.990 -0.218 0.000 1.314 592 C CA 0.361 59.155 59.018 -0.374 0.000 1.706 592 C CB -0.536 26.917 27.740 -0.479 0.000 2.109 592 C HN 0.505 nan 8.230 nan 0.000 0.502 593 K N 0.751 121.035 120.400 -0.195 0.000 2.019 593 K HA 0.020 4.340 4.320 -0.000 0.000 0.209 593 K C 1.929 178.459 176.600 -0.116 0.000 1.032 593 K CA 0.618 56.826 56.287 -0.131 0.000 0.947 593 K CB -0.806 31.627 32.500 -0.111 0.000 0.757 593 K HN 0.156 nan 8.250 nan 0.000 0.444 594 L N 1.499 122.653 121.223 -0.116 0.000 2.021 594 L HA -0.182 4.158 4.340 -0.000 0.000 0.215 594 L C 1.941 178.741 176.870 -0.116 0.000 1.074 594 L CA 1.861 56.639 54.840 -0.104 0.000 0.760 594 L CB -0.244 41.754 42.059 -0.102 0.000 0.889 594 L HN 0.243 nan 8.230 nan 0.000 0.433 595 M N -1.393 118.122 119.600 -0.141 0.000 2.530 595 M HA 0.164 4.643 4.480 -0.000 0.000 0.231 595 M C 1.806 178.044 176.300 -0.104 0.000 1.180 595 M CA 0.416 55.625 55.300 -0.151 0.000 0.985 595 M CB -0.098 32.380 32.600 -0.204 0.000 1.623 595 M HN 0.338 nan 8.290 nan 0.000 0.475 596 A N 1.617 124.382 122.820 -0.091 0.000 1.997 596 A HA -0.169 4.151 4.320 -0.000 0.000 0.221 596 A C 1.621 179.183 177.584 -0.036 0.000 1.172 596 A CA 1.674 53.671 52.037 -0.067 0.000 0.645 596 A CB -0.403 18.559 19.000 -0.063 0.000 0.813 596 A HN 0.584 nan 8.150 nan 0.000 0.454 597 N N -0.573 118.110 118.700 -0.029 0.000 2.234 597 N HA 0.097 4.837 4.740 -0.000 0.000 0.227 597 N C -0.542 174.979 175.510 0.019 0.000 1.151 597 N CA 0.090 53.138 53.050 -0.003 0.000 0.865 597 N CB 0.622 39.108 38.487 -0.002 0.000 1.066 597 N HN 0.351 nan 8.380 nan 0.000 0.515 598 K N 0.879 121.288 120.400 0.016 0.000 2.123 598 K HA 0.359 4.679 4.320 -0.000 0.000 0.248 598 K C 0.076 176.738 176.600 0.103 0.000 0.969 598 K CA -0.339 55.996 56.287 0.080 0.000 0.882 598 K CB 1.181 33.705 32.500 0.041 0.000 1.080 598 K HN -0.216 nan 8.250 nan 0.000 0.441 599 T N 3.530 118.180 114.554 0.160 0.000 2.728 599 T HA 0.270 4.620 4.350 -0.000 0.000 0.296 599 T C 0.124 174.935 174.700 0.186 0.000 0.940 599 T CA -0.574 61.606 62.100 0.134 0.000 1.013 599 T CB 0.205 69.136 68.868 0.105 0.000 0.912 599 T HN 0.439 nan 8.240 nan 0.000 0.484 600 R N 2.943 123.532 120.500 0.148 0.000 2.725 600 R HA 0.701 5.041 4.340 -0.000 0.000 0.277 600 R C -1.613 174.773 176.300 0.144 0.000 0.987 600 R CA -0.989 55.215 56.100 0.174 0.000 0.901 600 R CB 1.564 31.953 30.300 0.149 0.000 1.207 600 R HN 0.455 nan 8.270 nan 0.000 0.463 601 I N 2.972 123.633 120.570 0.152 0.000 2.447 601 I HA 0.289 4.459 4.170 -0.000 0.000 0.287 601 I C -1.160 175.054 176.117 0.161 0.000 1.023 601 I CA -1.155 60.230 61.300 0.142 0.000 1.083 601 I CB 2.092 40.158 38.000 0.110 0.000 1.245 601 I HN 0.461 nan 8.210 nan 0.000 0.434 602 L N 8.475 129.804 121.223 0.175 0.000 2.319 602 L HA 0.541 4.881 4.340 -0.000 0.000 0.281 602 L C -0.772 176.212 176.870 0.191 0.000 1.005 602 L CA -0.420 54.534 54.840 0.191 0.000 0.828 602 L CB 1.618 43.828 42.059 0.251 0.000 1.227 602 L HN 0.277 nan 8.230 nan 0.000 0.415 603 V N 4.733 124.744 119.914 0.163 0.000 2.461 603 V HA 0.650 4.770 4.120 -0.000 0.000 0.275 603 V C 0.415 176.607 176.094 0.163 0.000 1.047 603 V CA 0.076 62.469 62.300 0.155 0.000 0.955 603 V CB 0.929 32.834 31.823 0.136 0.000 0.988 603 V HN 0.928 nan 8.190 nan 0.000 0.471 604 T N 2.189 116.851 114.554 0.180 0.000 2.769 604 T HA 0.435 4.785 4.350 -0.000 0.000 0.306 604 T C 0.019 174.802 174.700 0.139 0.000 1.400 604 T CA 0.175 62.395 62.100 0.200 0.000 1.007 604 T CB 2.005 71.073 68.868 0.333 0.000 1.392 604 T HN 0.778 nan 8.240 nan 0.000 0.500 605 S N 0.934 116.688 115.700 0.089 0.000 2.941 605 S HA 0.458 4.928 4.470 -0.000 0.000 0.251 605 S C -0.259 174.396 174.600 0.092 0.000 1.029 605 S CA -0.649 57.612 58.200 0.102 0.000 1.062 605 S CB -0.218 63.029 63.200 0.080 0.000 0.977 605 S HN 0.606 nan 8.310 nan 0.000 0.552 606 K N 0.533 120.878 120.400 -0.090 0.000 2.259 606 K HA 0.519 4.838 4.320 -0.000 0.000 0.249 606 K C 0.295 176.790 176.600 -0.176 0.000 0.942 606 K CA -0.994 55.167 56.287 -0.210 0.000 0.816 606 K CB 1.185 33.248 32.500 -0.728 0.000 1.155 606 K HN 0.020 nan 8.250 nan 0.000 0.428 607 M N 1.006 120.559 119.600 -0.078 0.000 2.357 607 M HA -0.042 4.438 4.480 -0.000 0.000 0.266 607 M C 1.819 178.082 176.300 -0.061 0.000 1.095 607 M CA 1.282 56.567 55.300 -0.025 0.000 1.156 607 M CB -0.763 31.799 32.600 -0.065 0.000 1.365 607 M HN 0.700 nan 8.290 nan 0.000 0.447 608 E N 0.667 120.783 120.200 -0.139 0.000 2.169 608 E HA -0.237 4.113 4.350 -0.000 0.000 0.202 608 E C 1.656 178.214 176.600 -0.070 0.000 1.016 608 E CA 2.019 58.341 56.400 -0.130 0.000 0.817 608 E CB -0.387 29.236 29.700 -0.127 0.000 0.736 608 E HN 0.684 nan 8.360 nan 0.000 0.462 609 H N -1.601 117.287 119.070 -0.303 0.000 2.462 609 H HA -0.015 4.541 4.556 -0.000 0.000 0.292 609 H C 1.577 176.922 175.328 0.029 0.000 1.049 609 H CA 0.488 56.372 56.048 -0.273 0.000 1.334 609 H CB 0.273 29.826 29.762 -0.348 0.000 1.404 609 H HN 0.131 nan 8.280 nan 0.000 0.544 610 L N 0.354 121.667 121.223 0.151 0.000 2.127 610 L HA -0.033 4.307 4.340 -0.000 0.000 0.203 610 L C 2.540 179.489 176.870 0.131 0.000 1.080 610 L CA 1.180 56.159 54.840 0.231 0.000 0.768 610 L CB -0.445 41.814 42.059 0.333 0.000 0.924 610 L HN 0.101 nan 8.230 nan 0.000 0.444 611 R N -0.427 119.932 120.500 -0.235 0.000 2.127 611 R HA -0.162 4.178 4.340 -0.000 0.000 0.238 611 R C 1.556 177.666 176.300 -0.316 0.000 1.134 611 R CA 1.223 56.822 56.100 -0.835 0.000 0.975 611 R CB 0.114 29.927 30.300 -0.811 0.000 0.865 611 R HN 0.079 nan 8.270 nan 0.000 0.447 612 K N -0.248 120.131 120.400 -0.034 0.000 2.367 612 K HA 0.222 4.542 4.320 -0.000 0.000 0.194 612 K C 0.248 176.916 176.600 0.113 0.000 1.027 612 K CA 0.464 56.798 56.287 0.079 0.000 1.075 612 K CB 0.817 33.477 32.500 0.266 0.000 0.845 612 K HN 0.216 nan 8.250 nan 0.000 0.529 613 A N 1.336 124.239 122.820 0.138 0.000 2.327 613 A HA 0.095 4.415 4.320 -0.000 0.000 0.255 613 A C 0.689 178.338 177.584 0.109 0.000 1.099 613 A CA -0.035 52.093 52.037 0.151 0.000 0.801 613 A CB 0.332 19.442 19.000 0.183 0.000 1.062 613 A HN 0.086 nan 8.150 nan 0.000 0.496 614 D N -0.258 120.197 120.400 0.092 0.000 2.216 614 D HA 0.097 4.736 4.640 -0.000 0.000 0.208 614 D C 0.167 176.496 176.300 0.049 0.000 0.960 614 D CA 1.242 55.282 54.000 0.066 0.000 0.861 614 D CB 0.280 41.114 40.800 0.056 0.000 0.985 614 D HN 0.481 nan 8.370 nan 0.000 0.493 615 K N -0.180 120.252 120.400 0.052 0.000 2.512 615 K HA 0.608 4.928 4.320 -0.000 0.000 0.263 615 K C -1.057 175.561 176.600 0.031 0.000 0.966 615 K CA -0.558 55.712 56.287 -0.028 0.000 0.851 615 K CB 3.033 35.503 32.500 -0.051 0.000 1.395 615 K HN -0.199 nan 8.250 nan 0.000 0.440 616 I N 1.999 122.532 120.570 -0.062 0.000 2.582 616 I HA 0.356 4.525 4.170 -0.000 0.000 0.292 616 I C -1.164 174.995 176.117 0.071 0.000 1.066 616 I CA -0.725 60.624 61.300 0.082 0.000 1.053 616 I CB 1.729 39.854 38.000 0.208 0.000 1.241 616 I HN 0.277 nan 8.210 nan 0.000 0.421 617 L N 6.834 128.174 121.223 0.196 0.000 2.298 617 L HA 0.576 4.916 4.340 -0.000 0.000 0.284 617 L C -0.788 176.199 176.870 0.196 0.000 1.013 617 L CA -0.594 54.377 54.840 0.219 0.000 0.824 617 L CB 1.328 43.503 42.059 0.194 0.000 1.221 617 L HN 0.482 nan 8.230 nan 0.000 0.418 618 I N 4.902 125.605 120.570 0.222 0.000 2.321 618 I HA 0.279 4.449 4.170 -0.000 0.000 0.291 618 I C -0.640 175.600 176.117 0.205 0.000 0.998 618 I CA -0.656 60.743 61.300 0.166 0.000 1.227 618 I CB 1.665 39.694 38.000 0.048 0.000 1.368 618 I HN 0.307 nan 8.210 nan 0.000 0.466 619 L N 6.468 127.794 121.223 0.171 0.000 2.334 619 L HA 0.528 4.867 4.340 -0.000 0.000 0.276 619 L C -0.743 176.272 176.870 0.242 0.000 1.014 619 L CA -0.457 54.494 54.840 0.185 0.000 0.815 619 L CB 1.243 43.384 42.059 0.137 0.000 1.268 619 L HN 0.481 nan 8.230 nan 0.000 0.428 620 H N 2.524 121.671 119.070 0.129 0.000 3.096 620 H HA 0.299 4.855 4.556 -0.000 0.000 0.335 620 H C -0.541 174.860 175.328 0.122 0.000 0.990 620 H CA -0.572 55.548 56.048 0.119 0.000 1.393 620 H CB 0.769 30.610 29.762 0.131 0.000 1.742 620 H HN 0.578 nan 8.280 nan 0.000 0.501 621 Q N 3.717 123.382 119.800 -0.226 0.000 2.439 621 Q HA -0.193 4.147 4.340 -0.000 0.000 0.325 621 Q C 0.992 176.972 176.000 -0.033 0.000 1.372 621 Q CA 1.835 57.531 55.803 -0.178 0.000 0.909 621 Q CB -1.455 27.073 28.738 -0.350 0.000 1.167 621 Q HN 1.364 nan 8.270 nan 0.000 0.418 622 G N -1.677 107.141 108.800 0.030 0.000 2.176 622 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.253 622 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.253 622 G C 0.029 174.944 174.900 0.026 0.000 0.979 622 G CA 0.541 45.662 45.100 0.036 0.000 0.641 622 G HN 1.531 nan 8.290 nan 0.000 0.530 623 S N -1.421 114.310 115.700 0.051 0.000 2.627 623 S HA 0.735 5.205 4.470 -0.000 0.000 0.283 623 S C -0.102 174.566 174.600 0.114 0.000 1.127 623 S CA 0.596 58.832 58.200 0.060 0.000 0.863 623 S CB 1.809 65.044 63.200 0.058 0.000 1.121 623 S HN 1.490 nan 8.310 nan 0.000 0.479 624 S N 1.604 117.359 115.700 0.092 0.000 2.701 624 S HA 0.172 4.642 4.470 -0.000 0.000 0.317 624 S C 0.689 175.397 174.600 0.179 0.000 1.149 624 S CA -0.587 57.685 58.200 0.120 0.000 1.052 624 S CB -1.178 62.052 63.200 0.050 0.000 1.257 624 S HN 0.740 nan 8.310 nan 0.000 0.532 625 Y N 5.074 125.448 120.300 0.124 0.000 2.228 625 Y HA 0.012 4.562 4.550 -0.000 0.000 0.285 625 Y C 0.174 176.185 175.900 0.185 0.000 1.178 625 Y CA 1.683 59.862 58.100 0.131 0.000 1.202 625 Y CB 0.125 38.639 38.460 0.090 0.000 0.974 625 Y HN 0.733 nan 8.280 nan 0.000 0.527 626 F N -1.091 118.915 119.950 0.093 0.000 2.704 626 F HA 0.348 4.875 4.527 -0.000 0.000 0.312 626 F C -2.298 173.578 175.800 0.126 0.000 1.108 626 F CA -1.367 56.647 58.000 0.023 0.000 1.005 626 F CB 0.775 39.767 39.000 -0.014 0.000 1.277 626 F HN -0.244 nan 8.300 nan 0.000 0.445 627 Y N 4.851 124.543 120.300 -1.014 0.000 2.323 627 Y HA 0.674 5.224 4.550 -0.000 0.000 0.322 627 Y C -0.599 174.722 175.900 -0.965 0.000 1.133 627 Y CA 0.074 57.700 58.100 -0.791 0.000 1.093 627 Y CB 1.576 39.837 38.460 -0.332 0.000 1.203 627 Y HN 1.103 nan 8.280 nan 0.000 0.427 628 G N 2.277 110.131 108.800 -1.577 0.000 2.367 628 G HA2 0.360 4.320 3.960 -0.000 0.000 0.272 628 G HA3 0.360 4.320 3.960 -0.000 0.000 0.272 628 G C -0.798 173.828 174.900 -0.456 0.000 1.271 628 G CA -0.237 44.287 45.100 -0.961 0.000 0.893 628 G HN 0.864 nan 8.290 nan 0.000 0.485 629 T N -1.864 112.628 114.554 -0.104 0.000 2.849 629 T HA 0.551 4.901 4.350 -0.000 0.000 0.276 629 T C 1.161 175.995 174.700 0.224 0.000 0.971 629 T CA 0.370 62.501 62.100 0.052 0.000 0.949 629 T CB 1.361 70.261 68.868 0.054 0.000 1.093 629 T HN 0.854 nan 8.240 nan 0.000 0.545 630 F N 0.479 120.490 119.950 0.102 0.000 2.113 630 F HA 0.026 4.553 4.527 -0.000 0.000 0.297 630 F C 2.817 178.665 175.800 0.080 0.000 1.103 630 F CA 1.879 59.944 58.000 0.109 0.000 1.248 630 F CB -0.824 38.223 39.000 0.078 0.000 0.999 630 F HN 0.627 nan 8.300 nan 0.000 0.475 631 S N 0.383 116.161 115.700 0.131 0.000 2.404 631 S HA -0.325 4.145 4.470 -0.000 0.000 0.230 631 S C 1.920 176.495 174.600 -0.041 0.000 1.046 631 S CA 2.093 60.307 58.200 0.023 0.000 1.135 631 S CB -0.618 62.630 63.200 0.080 0.000 1.056 631 S HN 0.575 nan 8.310 nan 0.000 0.426 632 E N 0.225 120.459 120.200 0.056 0.000 2.301 632 E HA -0.230 4.120 4.350 -0.000 0.000 0.202 632 E C 1.941 178.554 176.600 0.021 0.000 1.017 632 E CA 1.217 57.686 56.400 0.116 0.000 0.831 632 E CB -0.286 29.545 29.700 0.219 0.000 0.742 632 E HN 0.403 nan 8.360 nan 0.000 0.491 633 L N 0.910 122.027 121.223 -0.176 0.000 2.095 633 L HA -0.142 4.198 4.340 -0.000 0.000 0.204 633 L C 2.149 178.690 176.870 -0.549 0.000 1.080 633 L CA 1.587 55.958 54.840 -0.781 0.000 0.759 633 L CB -0.213 41.443 42.059 -0.672 0.000 0.914 633 L HN -0.000 nan 8.230 nan 0.000 0.439 634 Q N -0.263 119.266 119.800 -0.452 0.000 2.002 634 Q HA -0.183 4.157 4.340 -0.000 0.000 0.204 634 Q C 2.177 178.043 176.000 -0.223 0.000 0.988 634 Q CA 2.380 57.985 55.803 -0.330 0.000 0.843 634 Q CB -0.432 28.141 28.738 -0.274 0.000 0.908 634 Q HN 0.742 nan 8.270 nan 0.000 0.420 635 S N -0.239 115.359 115.700 -0.171 0.000 2.501 635 S HA 0.105 4.575 4.470 -0.000 0.000 0.220 635 S C 1.713 176.246 174.600 -0.112 0.000 0.997 635 S CA 0.121 58.252 58.200 -0.116 0.000 0.919 635 S CB 0.060 63.217 63.200 -0.072 0.000 0.778 635 S HN 0.214 nan 8.310 nan 0.000 0.523 636 L N 0.497 121.638 121.223 -0.137 0.000 2.607 636 L HA 0.415 4.755 4.340 -0.000 0.000 0.228 636 L C 0.599 177.365 176.870 -0.173 0.000 1.123 636 L CA 0.144 54.921 54.840 -0.105 0.000 0.890 636 L CB -0.192 41.866 42.059 -0.002 0.000 1.103 636 L HN 0.214 nan 8.230 nan 0.000 0.468 637 R N 0.070 120.432 120.500 -0.230 0.000 2.498 637 R HA 0.118 4.458 4.340 -0.000 0.000 0.196 637 R C -2.184 174.015 176.300 -0.167 0.000 1.269 637 R CA -0.347 55.622 56.100 -0.219 0.000 1.262 637 R CB 0.371 30.453 30.300 -0.364 0.000 1.415 637 R HN -0.072 nan 8.270 nan 0.000 0.784 638 P HA -0.033 nan 4.420 nan 0.000 0.231 638 P C 0.366 177.532 177.300 -0.223 0.000 1.168 638 P CA 0.749 63.744 63.100 -0.174 0.000 0.779 638 P CB 0.523 32.132 31.700 -0.152 0.000 0.844 639 D N -0.341 119.853 120.400 -0.343 0.000 2.097 639 D HA -0.127 4.512 4.640 -0.000 0.000 0.197 639 D C 1.788 177.772 176.300 -0.527 0.000 0.984 639 D CA 0.855 54.437 54.000 -0.697 0.000 0.826 639 D CB -1.085 38.848 40.800 -1.446 0.000 0.973 639 D HN 0.118 nan 8.370 nan 0.000 0.460 640 F N 2.103 121.841 119.950 -0.355 0.000 2.026 640 F HA -0.253 4.274 4.527 -0.000 0.000 0.296 640 F C 2.466 178.176 175.800 -0.149 0.000 1.133 640 F CA 1.801 59.737 58.000 -0.107 0.000 1.188 640 F CB -0.287 38.703 39.000 -0.017 0.000 0.968 640 F HN -0.151 nan 8.300 nan 0.000 0.476 641 S N -0.383 115.321 115.700 0.007 0.000 2.382 641 S HA -0.240 4.230 4.470 -0.000 0.000 0.228 641 S C 2.233 176.723 174.600 -0.183 0.000 1.027 641 S CA 1.308 59.448 58.200 -0.100 0.000 0.991 641 S CB -0.833 62.288 63.200 -0.132 0.000 0.823 641 S HN 0.628 nan 8.310 nan 0.000 0.469 642 S N 2.093 117.685 115.700 -0.181 0.000 2.368 642 S HA -0.152 4.318 4.470 -0.000 0.000 0.224 642 S C 1.838 176.337 174.600 -0.168 0.000 1.029 642 S CA 1.572 59.678 58.200 -0.157 0.000 0.988 642 S CB -0.286 62.824 63.200 -0.150 0.000 0.838 642 S HN 0.412 nan 8.310 nan 0.000 0.462 643 K N 0.734 121.020 120.400 -0.189 0.000 2.062 643 K HA 0.159 4.479 4.320 -0.000 0.000 0.205 643 K C 2.012 178.505 176.600 -0.179 0.000 1.051 643 K CA 1.403 57.595 56.287 -0.159 0.000 0.941 643 K CB -0.692 31.770 32.500 -0.063 0.000 0.719 643 K HN 0.428 nan 8.250 nan 0.000 0.440 644 L N 0.123 121.146 121.223 -0.334 0.000 2.023 644 L HA -0.018 4.322 4.340 -0.000 0.000 0.205 644 L C 2.007 178.723 176.870 -0.256 0.000 1.073 644 L CA 1.002 55.587 54.840 -0.425 0.000 0.745 644 L CB -0.333 41.279 42.059 -0.744 0.000 0.900 644 L HN 0.214 nan 8.230 nan 0.000 0.435 645 M N -0.575 118.917 119.600 -0.180 0.000 2.686 645 M HA 0.047 4.527 4.480 -0.000 0.000 0.246 645 M C 1.874 178.144 176.300 -0.050 0.000 1.096 645 M CA 0.664 55.920 55.300 -0.072 0.000 1.076 645 M CB -1.759 30.834 32.600 -0.011 0.000 1.504 645 M HN 0.255 nan 8.290 nan 0.000 0.524 646 G N -1.354 107.395 108.800 -0.085 0.000 2.777 646 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.211 646 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.211 646 G C 0.226 175.060 174.900 -0.109 0.000 1.149 646 G CA -0.159 44.866 45.100 -0.125 0.000 0.785 646 G HN 0.298 nan 8.290 nan 0.000 0.536 647 Y N 0.216 120.508 120.300 -0.013 0.000 2.326 647 Y HA 0.247 4.797 4.550 -0.000 0.000 0.324 647 Y C 1.358 177.278 175.900 0.033 0.000 1.291 647 Y CA -0.583 57.558 58.100 0.068 0.000 1.348 647 Y CB 1.123 39.679 38.460 0.161 0.000 1.294 647 Y HN -0.063 nan 8.280 nan 0.000 0.525 648 D N -0.099 120.436 120.400 0.225 0.000 2.162 648 D HA -0.048 4.592 4.640 -0.000 0.000 0.205 648 D C 0.237 176.579 176.300 0.070 0.000 0.964 648 D CA 1.540 55.612 54.000 0.120 0.000 0.847 648 D CB 0.197 41.061 40.800 0.107 0.000 0.988 648 D HN 0.610 nan 8.370 nan 0.000 0.480 649 T N -1.548 113.023 114.554 0.029 0.000 3.428 649 T HA 0.161 4.511 4.350 -0.000 0.000 0.301 649 T C 0.409 174.822 174.700 -0.479 0.000 1.323 649 T CA -0.699 61.338 62.100 -0.106 0.000 1.647 649 T CB -0.596 68.251 68.868 -0.035 0.000 0.871 649 T HN -0.112 nan 8.240 nan 0.000 0.627 650 F N 2.582 122.080 119.950 -0.754 0.000 2.146 650 F HA 0.025 4.552 4.527 -0.000 0.000 0.298 650 F C 1.485 176.707 175.800 -0.963 0.000 1.096 650 F CA 1.353 58.541 58.000 -1.353 0.000 1.275 650 F CB 0.003 38.603 39.000 -0.667 0.000 1.008 650 F HN 0.331 nan 8.300 nan 0.000 0.480 651 D N 0.131 120.339 120.400 -0.320 0.000 2.311 651 D HA -0.173 4.467 4.640 -0.000 0.000 0.212 651 D C 1.679 177.765 176.300 -0.356 0.000 0.972 651 D CA 1.108 54.936 54.000 -0.286 0.000 0.887 651 D CB -0.277 40.415 40.800 -0.180 0.000 0.915 651 D HN 0.529 nan 8.370 nan 0.000 0.497 652 Q N -1.042 118.523 119.800 -0.392 0.000 2.282 652 Q HA 0.148 4.488 4.340 -0.000 0.000 0.206 652 Q C 0.155 176.079 176.000 -0.125 0.000 0.878 652 Q CA -0.260 55.388 55.803 -0.258 0.000 0.944 652 Q CB 0.474 29.107 28.738 -0.175 0.000 1.100 652 Q HN 0.301 nan 8.270 nan 0.000 0.509 653 F N 1.267 121.016 119.950 -0.336 0.000 2.403 653 F HA 0.081 4.608 4.527 -0.000 0.000 0.320 653 F C 1.561 177.176 175.800 -0.309 0.000 1.176 653 F CA -0.965 56.831 58.000 -0.340 0.000 1.206 653 F CB 0.560 39.263 39.000 -0.496 0.000 1.235 653 F HN -0.033 nan 8.300 nan 0.000 0.565 654 T N -1.793 112.741 114.554 -0.033 0.000 2.855 654 T HA -0.047 4.303 4.350 -0.000 0.000 0.314 654 T C 0.985 175.611 174.700 -0.122 0.000 1.077 654 T CA -0.696 61.352 62.100 -0.086 0.000 1.095 654 T CB 1.142 69.963 68.868 -0.078 0.000 0.987 654 T HN 0.672 nan 8.240 nan 0.000 0.546 655 E N 0.531 120.653 120.200 -0.130 0.000 2.171 655 E HA -0.237 4.112 4.350 -0.000 0.000 0.197 655 E C 1.866 178.407 176.600 -0.098 0.000 0.997 655 E CA 1.914 58.236 56.400 -0.130 0.000 0.810 655 E CB -0.118 29.495 29.700 -0.144 0.000 0.738 655 E HN 0.972 nan 8.360 nan 0.000 0.467 656 E N -0.068 120.081 120.200 -0.085 0.000 2.076 656 E HA -0.199 4.151 4.350 -0.000 0.000 0.190 656 E C 2.235 178.795 176.600 -0.066 0.000 0.979 656 E CA 0.680 57.045 56.400 -0.060 0.000 0.807 656 E CB -0.127 29.543 29.700 -0.050 0.000 0.761 656 E HN -0.069 nan 8.360 nan 0.000 0.454 657 R N 1.126 121.567 120.500 -0.098 0.000 2.097 657 R HA -0.112 4.228 4.340 -0.000 0.000 0.236 657 R C 2.398 178.636 176.300 -0.103 0.000 1.135 657 R CA 2.191 58.218 56.100 -0.122 0.000 0.934 657 R CB -0.431 29.744 30.300 -0.209 0.000 0.846 657 R HN 0.184 nan 8.270 nan 0.000 0.431 658 R N -0.822 119.559 120.500 -0.198 0.000 2.096 658 R HA -0.079 4.261 4.340 -0.000 0.000 0.240 658 R C 2.407 178.730 176.300 0.038 0.000 1.139 658 R CA 1.901 57.817 56.100 -0.308 0.000 0.952 658 R CB -0.434 29.590 30.300 -0.460 0.000 0.854 658 R HN 0.176 nan 8.270 nan 0.000 0.436 659 S N 0.070 115.777 115.700 0.010 0.000 2.453 659 S HA -0.039 4.431 4.470 -0.000 0.000 0.231 659 S C 1.825 176.463 174.600 0.064 0.000 1.005 659 S CA 1.097 59.333 58.200 0.060 0.000 0.949 659 S CB 0.130 63.353 63.200 0.038 0.000 0.774 659 S HN 0.323 nan 8.310 nan 0.000 0.510 660 S N 1.470 117.193 115.700 0.038 0.000 2.406 660 S HA 0.156 4.626 4.470 -0.000 0.000 0.224 660 S C 1.735 176.371 174.600 0.060 0.000 1.030 660 S CA 0.469 58.690 58.200 0.036 0.000 0.958 660 S CB -0.254 62.951 63.200 0.008 0.000 0.811 660 S HN 0.412 nan 8.310 nan 0.000 0.489 661 I N 1.701 122.327 120.570 0.093 0.000 2.163 661 I HA -0.168 4.002 4.170 -0.000 0.000 0.240 661 I C 2.232 178.418 176.117 0.115 0.000 1.081 661 I CA 1.045 62.428 61.300 0.138 0.000 1.353 661 I CB -0.469 37.684 38.000 0.253 0.000 1.054 661 I HN 0.204 nan 8.210 nan 0.000 0.407 662 L N 0.204 121.523 121.223 0.159 0.000 1.978 662 L HA -0.316 4.024 4.340 -0.000 0.000 0.218 662 L C 2.694 179.604 176.870 0.068 0.000 1.075 662 L CA 2.039 56.954 54.840 0.125 0.000 0.767 662 L CB -1.011 41.161 42.059 0.188 0.000 0.890 662 L HN 0.291 nan 8.230 nan 0.000 0.434 663 T N -0.864 113.727 114.554 0.062 0.000 2.624 663 T HA -0.264 4.086 4.350 -0.000 0.000 0.268 663 T C 1.743 176.428 174.700 -0.024 0.000 1.041 663 T CA 1.839 63.956 62.100 0.030 0.000 1.159 663 T CB -0.255 68.650 68.868 0.063 0.000 0.863 663 T HN 0.411 nan 8.240 nan 0.000 0.434 664 E N 0.197 120.394 120.200 -0.006 0.000 2.072 664 E HA -0.099 4.250 4.350 -0.000 0.000 0.191 664 E C 2.527 179.073 176.600 -0.089 0.000 0.985 664 E CA 1.394 57.773 56.400 -0.035 0.000 0.801 664 E CB -0.247 29.447 29.700 -0.009 0.000 0.750 664 E HN 0.466 nan 8.360 nan 0.000 0.452 665 T N 1.828 116.349 114.554 -0.056 0.000 2.708 665 T HA -0.133 4.217 4.350 -0.000 0.000 0.266 665 T C 1.764 176.426 174.700 -0.063 0.000 1.037 665 T CA 0.675 62.745 62.100 -0.051 0.000 1.146 665 T CB -0.156 68.685 68.868 -0.045 0.000 0.865 665 T HN 0.001 nan 8.240 nan 0.000 0.435 666 L N 1.086 122.233 121.223 -0.126 0.000 2.191 666 L HA 0.047 4.387 4.340 -0.000 0.000 0.212 666 L C 2.438 179.073 176.870 -0.391 0.000 1.103 666 L CA 1.423 56.042 54.840 -0.369 0.000 0.769 666 L CB -0.976 40.696 42.059 -0.645 0.000 0.908 666 L HN 0.200 nan 8.230 nan 0.000 0.438 667 R N -1.071 119.269 120.500 -0.266 0.000 2.090 667 R HA -0.058 4.282 4.340 -0.000 0.000 0.228 667 R C 2.164 178.384 176.300 -0.134 0.000 1.110 667 R CA 0.797 56.832 56.100 -0.108 0.000 0.973 667 R CB -0.069 30.212 30.300 -0.032 0.000 0.869 667 R HN 0.286 nan 8.270 nan 0.000 0.440 668 R N -0.719 119.590 120.500 -0.318 0.000 2.276 668 R HA 0.031 4.371 4.340 -0.000 0.000 0.203 668 R C -0.436 175.406 176.300 -0.762 0.000 1.017 668 R CA 0.540 56.274 56.100 -0.609 0.000 1.010 668 R CB 0.328 30.045 30.300 -0.972 0.000 0.900 668 R HN -0.030 nan 8.270 nan 0.000 0.469 669 F N -0.390 119.625 119.950 0.109 0.000 2.507 669 F HA 0.358 4.885 4.527 -0.000 0.000 0.328 669 F C 0.337 176.303 175.800 0.277 0.000 1.136 669 F CA -0.796 57.316 58.000 0.187 0.000 0.930 669 F CB 1.798 40.937 39.000 0.232 0.000 1.166 669 F HN -0.164 nan 8.300 nan 0.000 0.436 670 S N 0.000 115.922 115.700 0.370 0.000 2.498 670 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 670 S CA 0.000 58.346 58.200 0.244 0.000 1.107 670 S CB 0.000 63.351 63.200 0.252 0.000 0.593 670 S HN 0.000 nan 8.310 nan 0.000 0.517