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 1q3h_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 0.000 174.732 174.700 0.054 0.000 1.109 390 T CA 0.000 62.122 62.100 0.037 0.000 1.349 390 T CB 0.000 68.885 68.868 0.029 0.000 0.612 391 G N 0.852 109.685 108.800 0.056 0.000 2.945 391 G HA2 0.720 4.680 3.960 -0.000 0.000 0.156 391 G HA3 0.720 4.680 3.960 -0.000 0.000 0.156 391 G C -1.077 173.870 174.900 0.077 0.000 1.375 391 G CA -0.336 44.801 45.100 0.062 0.000 1.039 391 G HN 0.519 nan 8.290 nan 0.000 0.586 392 I N -0.338 120.268 120.570 0.061 0.000 2.545 392 I HA 0.615 4.785 4.170 -0.000 0.000 0.292 392 I C -1.362 174.775 176.117 0.034 0.000 1.040 392 I CA -1.055 60.281 61.300 0.060 0.000 1.068 392 I CB 1.929 39.932 38.000 0.005 0.000 1.251 392 I HN 0.232 nan 8.210 nan 0.000 0.424 393 I N 7.674 128.259 120.570 0.026 0.000 2.498 393 I HA 0.433 4.603 4.170 -0.000 0.000 0.290 393 I C -0.848 175.247 176.117 -0.036 0.000 1.032 393 I CA -0.583 60.711 61.300 -0.011 0.000 1.073 393 I CB 2.058 40.054 38.000 -0.006 0.000 1.251 393 I HN 0.471 nan 8.210 nan 0.000 0.426 394 M N 5.644 125.195 119.600 -0.083 0.000 2.253 394 M HA 0.423 4.903 4.480 -0.000 0.000 0.314 394 M C -1.035 175.194 176.300 -0.118 0.000 1.019 394 M CA -0.506 54.734 55.300 -0.100 0.000 0.932 394 M CB 2.160 34.685 32.600 -0.124 0.000 1.606 394 M HN 0.446 nan 8.290 nan 0.000 0.430 395 E N 2.451 122.596 120.200 -0.092 0.000 2.165 395 E HA 0.201 4.551 4.350 -0.000 0.000 0.266 395 E C -0.537 176.011 176.600 -0.086 0.000 0.889 395 E CA -0.558 55.790 56.400 -0.087 0.000 0.756 395 E CB 1.359 31.022 29.700 -0.061 0.000 1.131 395 E HN 0.660 nan 8.360 nan 0.000 0.411 396 N N 2.404 121.050 118.700 -0.091 0.000 2.726 396 N HA -0.200 4.540 4.740 -0.000 0.000 0.287 396 N C -1.076 174.377 175.510 -0.094 0.000 1.052 396 N CA 0.062 53.062 53.050 -0.084 0.000 0.805 396 N CB -0.119 38.331 38.487 -0.061 0.000 0.944 396 N HN 0.117 nan 8.380 nan 0.000 0.574 397 V N 2.023 121.868 119.914 -0.115 0.000 2.439 397 V HA 0.393 4.513 4.120 -0.000 0.000 0.282 397 V C 0.634 176.626 176.094 -0.170 0.000 1.039 397 V CA -0.179 62.040 62.300 -0.135 0.000 0.913 397 V CB 1.959 33.702 31.823 -0.135 0.000 0.983 397 V HN 0.313 nan 8.190 nan 0.000 0.460 398 T N 3.849 118.266 114.554 -0.227 0.000 2.881 398 T HA 0.735 5.085 4.350 -0.000 0.000 0.290 398 T C -0.527 173.873 174.700 -0.500 0.000 1.000 398 T CA -0.341 61.549 62.100 -0.350 0.000 0.978 398 T CB 1.645 70.289 68.868 -0.373 0.000 0.997 398 T HN 0.938 nan 8.240 nan 0.000 0.443 399 A N 3.110 125.608 122.820 -0.537 0.000 2.359 399 A HA 0.841 5.161 4.320 -0.000 0.000 0.303 399 A C -1.110 176.145 177.584 -0.548 0.000 1.066 399 A CA -0.637 51.080 52.037 -0.534 0.000 0.730 399 A CB 0.594 19.351 19.000 -0.405 0.000 1.211 399 A HN 0.646 nan 8.150 nan 0.000 0.439 400 F N 0.318 120.190 119.950 -0.131 0.000 2.378 400 F HA 0.497 5.024 4.527 -0.000 0.000 0.325 400 F C 0.371 176.121 175.800 -0.084 0.000 1.097 400 F CA -0.429 57.543 58.000 -0.046 0.000 1.079 400 F CB 0.681 39.696 39.000 0.024 0.000 1.240 400 F HN 0.636 nan 8.300 nan 0.000 0.519 401 W N 2.065 123.485 121.300 0.200 0.000 2.257 401 W HA 0.193 4.853 4.660 -0.000 0.000 0.337 401 W C 0.262 176.851 176.519 0.117 0.000 1.321 401 W CA 0.396 57.831 57.345 0.151 0.000 1.267 401 W CB 0.233 29.809 29.460 0.194 0.000 1.187 401 W HN 0.267 nan 8.180 nan 0.000 0.565 402 E N 1.692 122.099 120.200 0.346 0.000 2.367 402 E HA 0.138 4.488 4.350 -0.000 0.000 0.273 402 E C -0.928 175.834 176.600 0.270 0.000 0.903 402 E CA -0.974 55.563 56.400 0.229 0.000 0.764 402 E CB 1.724 31.475 29.700 0.085 0.000 1.252 402 E HN 0.419 nan 8.360 nan 0.000 0.446 403 E N -0.047 120.262 120.200 0.183 0.000 2.529 403 E HA 0.150 4.499 4.350 -0.000 0.000 0.259 403 E C 0.802 177.484 176.600 0.137 0.000 0.966 403 E CA 1.145 57.638 56.400 0.154 0.000 0.937 403 E CB 0.221 29.980 29.700 0.099 0.000 0.923 403 E HN 0.844 nan 8.360 nan 0.000 0.468 404 G N 3.271 112.142 108.800 0.118 0.000 2.268 404 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.240 404 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.240 404 G C 0.586 175.509 174.900 0.038 0.000 1.010 404 G CA 0.319 45.458 45.100 0.064 0.000 0.618 404 G HN 0.641 nan 8.290 nan 0.000 0.516 405 F N 2.125 122.033 119.950 -0.070 0.000 2.146 405 F HA 0.185 4.712 4.527 -0.000 0.000 0.298 405 F C 2.489 178.137 175.800 -0.253 0.000 1.096 405 F CA 2.321 60.233 58.000 -0.147 0.000 1.275 405 F CB -0.280 38.613 39.000 -0.179 0.000 1.008 405 F HN 0.200 nan 8.300 nan 0.000 0.480 406 G N -0.307 108.212 108.800 -0.467 0.000 2.422 406 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.218 406 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.218 406 G C 1.394 175.679 174.900 -1.026 0.000 1.146 406 G CA 0.946 45.230 45.100 -1.359 0.000 0.769 406 G HN 0.501 nan 8.290 nan 0.000 0.547 407 E N -0.094 119.806 120.200 -0.500 0.000 2.106 407 E HA -0.044 4.306 4.350 -0.000 0.000 0.192 407 E C 2.295 178.801 176.600 -0.156 0.000 0.984 407 E CA 0.476 56.786 56.400 -0.151 0.000 0.806 407 E CB -0.303 29.380 29.700 -0.028 0.000 0.750 407 E HN 0.338 nan 8.360 nan 0.000 0.458 408 L N 0.528 121.626 121.223 -0.208 0.000 1.970 408 L HA -0.216 4.124 4.340 -0.000 0.000 0.212 408 L C 2.352 179.097 176.870 -0.208 0.000 1.071 408 L CA 1.704 56.440 54.840 -0.174 0.000 0.751 408 L CB -0.399 41.567 42.059 -0.156 0.000 0.889 408 L HN 0.348 nan 8.230 nan 0.000 0.432 409 L N -0.393 120.609 121.223 -0.368 0.000 2.191 409 L HA -0.240 4.100 4.340 -0.000 0.000 0.212 409 L C 2.440 179.239 176.870 -0.119 0.000 1.103 409 L CA 1.254 55.933 54.840 -0.269 0.000 0.769 409 L CB -0.487 41.337 42.059 -0.391 0.000 0.908 409 L HN 0.354 nan 8.230 nan 0.000 0.438 410 E N 0.231 120.370 120.200 -0.102 0.000 2.208 410 E HA -0.187 4.163 4.350 -0.000 0.000 0.193 410 E C 1.924 178.499 176.600 -0.041 0.000 0.988 410 E CA 0.592 56.994 56.400 0.003 0.000 0.828 410 E CB 0.227 29.988 29.700 0.101 0.000 0.763 410 E HN 0.296 nan 8.360 nan 0.000 0.478 411 K N -0.394 119.965 120.400 -0.069 0.000 2.432 411 K HA 0.028 4.348 4.320 -0.000 0.000 0.196 411 K C 0.089 176.613 176.600 -0.126 0.000 1.038 411 K CA 0.031 56.266 56.287 -0.087 0.000 0.986 411 K CB 0.588 33.047 32.500 -0.067 0.000 0.782 411 K HN -0.074 nan 8.250 nan 0.000 0.485 431 S N -0.251 115.468 115.700 0.031 0.000 2.399 431 S HA -0.150 4.320 4.470 -0.000 0.000 0.231 431 S C 1.712 176.259 174.600 -0.089 0.000 1.022 431 S CA 1.459 59.636 58.200 -0.037 0.000 0.983 431 S CB -0.326 62.797 63.200 -0.128 0.000 0.803 431 S HN 0.357 nan 8.310 nan 0.000 0.480 432 H N 0.816 119.847 119.070 -0.066 0.000 2.395 432 H HA 0.136 4.692 4.556 -0.000 0.000 0.299 432 H C 2.039 177.310 175.328 -0.094 0.000 1.070 432 H CA 0.872 56.874 56.048 -0.078 0.000 1.356 432 H CB -0.331 29.372 29.762 -0.099 0.000 1.401 432 H HN 0.311 nan 8.280 nan 0.000 0.524 433 L N -0.521 120.666 121.223 -0.060 0.000 2.093 433 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 433 L C 2.728 179.610 176.870 0.020 0.000 1.085 433 L CA 0.903 55.635 54.840 -0.180 0.000 0.755 433 L CB -0.241 41.348 42.059 -0.783 0.000 0.904 433 L HN 0.258 nan 8.230 nan 0.000 0.435 434 C N -1.253 118.095 119.300 0.080 0.000 2.466 434 C HA -0.068 4.392 4.460 -0.000 0.000 0.278 434 C C 2.598 177.635 174.990 0.079 0.000 1.288 434 C CA -0.227 58.882 59.018 0.152 0.000 1.722 434 C CB -0.625 27.211 27.740 0.159 0.000 2.017 434 C HN 0.372 nan 8.230 nan 0.000 0.488 435 L N 1.094 122.347 121.223 0.050 0.000 1.955 435 L HA -0.124 4.216 4.340 -0.000 0.000 0.213 435 L C 2.629 179.520 176.870 0.035 0.000 1.072 435 L CA 1.892 56.754 54.840 0.035 0.000 0.755 435 L CB -0.993 41.089 42.059 0.038 0.000 0.888 435 L HN 0.173 nan 8.230 nan 0.000 0.432 436 V N -0.230 119.716 119.914 0.052 0.000 2.469 436 V HA -0.067 4.053 4.120 -0.000 0.000 0.251 436 V C 1.391 177.490 176.094 0.008 0.000 1.064 436 V CA 1.362 63.681 62.300 0.032 0.000 1.066 436 V CB -1.176 30.667 31.823 0.034 0.000 0.667 436 V HN 0.778 nan 8.190 nan 0.000 0.461 437 G N 1.189 110.002 108.800 0.022 0.000 2.526 437 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.225 437 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.225 437 G C -0.400 174.522 174.900 0.036 0.000 1.120 437 G CA -0.244 44.833 45.100 -0.038 0.000 0.904 437 G HN 0.459 nan 8.290 nan 0.000 0.498 438 N N 1.389 120.216 118.700 0.211 0.000 2.405 438 N HA 0.524 5.264 4.740 -0.000 0.000 0.299 438 N C -2.664 173.198 175.510 0.587 0.000 1.075 438 N CA -1.326 51.927 53.050 0.338 0.000 0.884 438 N CB 2.660 41.299 38.487 0.254 0.000 1.194 438 N HN 0.196 nan 8.380 nan 0.000 0.491 439 P HA 0.019 nan 4.420 nan 0.000 0.275 439 P C 0.665 178.103 177.300 0.230 0.000 1.227 439 P CA -0.183 63.098 63.100 0.301 0.000 0.781 439 P CB 1.581 33.349 31.700 0.114 0.000 0.906 440 V N 3.671 123.556 119.914 -0.049 0.000 2.599 440 V HA 0.114 4.234 4.120 -0.000 0.000 0.245 440 V C 0.684 176.727 176.094 -0.084 0.000 1.046 440 V CA 1.199 63.404 62.300 -0.157 0.000 1.065 440 V CB -0.222 31.254 31.823 -0.577 0.000 0.703 440 V HN 0.350 nan 8.190 nan 0.000 0.464 441 L N 0.499 121.632 121.223 -0.151 0.000 2.422 441 L HA 0.556 4.896 4.340 -0.000 0.000 0.264 441 L C -0.758 176.023 176.870 -0.149 0.000 0.984 441 L CA -0.423 54.345 54.840 -0.120 0.000 0.819 441 L CB 2.161 44.134 42.059 -0.143 0.000 1.330 441 L HN -0.094 nan 8.230 nan 0.000 0.410 442 K N 2.733 123.078 120.400 -0.091 0.000 2.507 442 K HA 0.366 4.686 4.320 -0.000 0.000 0.252 442 K C -0.763 175.794 176.600 -0.071 0.000 0.943 442 K CA -0.523 55.711 56.287 -0.088 0.000 0.808 442 K CB 0.968 33.453 32.500 -0.025 0.000 1.142 442 K HN 0.672 nan 8.250 nan 0.000 0.426 443 N N 3.083 121.728 118.700 -0.091 0.000 2.738 443 N HA -0.187 4.552 4.740 -0.000 0.000 0.249 443 N C -0.604 174.854 175.510 -0.087 0.000 1.047 443 N CA 0.714 53.718 53.050 -0.076 0.000 0.707 443 N CB -0.827 37.633 38.487 -0.044 0.000 0.937 443 N HN 0.471 nan 8.380 nan 0.000 0.545 444 I N 1.026 121.531 120.570 -0.110 0.000 2.416 444 I HA 0.172 4.342 4.170 -0.000 0.000 0.288 444 I C 0.685 176.699 176.117 -0.171 0.000 1.051 444 I CA 0.075 61.299 61.300 -0.128 0.000 1.375 444 I CB 0.640 38.566 38.000 -0.123 0.000 1.407 444 I HN 0.054 nan 8.210 nan 0.000 0.516 445 N N 7.420 125.972 118.700 -0.247 0.000 2.346 445 N HA 0.680 5.420 4.740 -0.000 0.000 0.289 445 N C -1.183 173.917 175.510 -0.683 0.000 1.027 445 N CA -0.455 52.391 53.050 -0.340 0.000 0.864 445 N CB 2.908 41.234 38.487 -0.268 0.000 1.370 445 N HN 0.362 nan 8.380 nan 0.000 0.481 446 L N 0.012 120.889 121.223 -0.577 0.000 2.505 446 L HA 0.616 4.956 4.340 -0.000 0.000 0.259 446 L C -0.957 175.767 176.870 -0.244 0.000 0.952 446 L CA -0.806 53.585 54.840 -0.747 0.000 0.840 446 L CB 1.729 43.507 42.059 -0.468 0.000 1.358 446 L HN 0.363 nan 8.230 nan 0.000 0.409 447 N N 2.211 120.903 118.700 -0.013 0.000 2.540 447 N HA 0.733 5.473 4.740 -0.000 0.000 0.275 447 N C -1.653 173.942 175.510 0.142 0.000 1.053 447 N CA -0.432 52.661 53.050 0.072 0.000 0.876 447 N CB 1.109 39.645 38.487 0.081 0.000 1.284 447 N HN 0.664 nan 8.380 nan 0.000 0.518 448 I N 2.315 122.943 120.570 0.095 0.000 2.382 448 I HA 0.289 4.459 4.170 -0.000 0.000 0.286 448 I C 0.335 176.495 176.117 0.072 0.000 1.002 448 I CA -0.580 60.779 61.300 0.099 0.000 1.135 448 I CB 1.303 39.360 38.000 0.096 0.000 1.288 448 I HN 0.559 nan 8.210 nan 0.000 0.448 449 E N 4.314 124.554 120.200 0.067 0.000 2.374 449 E HA 0.145 4.495 4.350 -0.000 0.000 0.260 449 E C 0.106 176.738 176.600 0.053 0.000 1.101 449 E CA -0.620 55.812 56.400 0.053 0.000 0.907 449 E CB 1.324 31.051 29.700 0.045 0.000 1.014 449 E HN 0.307 nan 8.360 nan 0.000 0.427 450 K N 0.473 120.901 120.400 0.048 0.000 2.489 450 K HA -0.055 4.265 4.320 -0.000 0.000 0.278 450 K C 0.715 177.343 176.600 0.048 0.000 1.000 450 K CA 1.141 57.458 56.287 0.050 0.000 1.012 450 K CB 0.078 32.604 32.500 0.043 0.000 0.903 450 K HN 0.771 nan 8.250 nan 0.000 0.485 451 G N 2.589 111.423 108.800 0.055 0.000 2.179 451 G HA2 -0.261 3.698 3.960 -0.000 0.000 0.260 451 G HA3 -0.261 3.698 3.960 -0.000 0.000 0.260 451 G C -0.079 174.847 174.900 0.043 0.000 0.977 451 G CA 0.336 45.463 45.100 0.046 0.000 0.641 451 G HN 0.682 nan 8.290 nan 0.000 0.533 452 E N -0.370 119.862 120.200 0.054 0.000 2.314 452 E HA 0.607 4.957 4.350 -0.000 0.000 0.262 452 E C 0.269 176.913 176.600 0.073 0.000 1.093 452 E CA -0.531 55.904 56.400 0.059 0.000 0.908 452 E CB 1.065 30.804 29.700 0.065 0.000 1.091 452 E HN 0.384 nan 8.360 nan 0.000 0.425 453 M N 3.165 122.813 119.600 0.080 0.000 2.243 453 M HA 0.325 4.805 4.480 -0.000 0.000 0.324 453 M C -1.704 174.674 176.300 0.129 0.000 1.031 453 M CA -0.574 54.788 55.300 0.105 0.000 0.949 453 M CB 1.006 33.667 32.600 0.102 0.000 1.615 453 M HN 0.371 nan 8.290 nan 0.000 0.430 454 L N 4.930 126.239 121.223 0.144 0.000 2.264 454 L HA 0.732 5.072 4.340 -0.000 0.000 0.289 454 L C -0.736 176.246 176.870 0.187 0.000 1.044 454 L CA -0.317 54.622 54.840 0.165 0.000 0.807 454 L CB 1.329 43.486 42.059 0.164 0.000 1.192 454 L HN 0.984 nan 8.230 nan 0.000 0.425 455 A N 6.974 129.918 122.820 0.206 0.000 2.274 455 A HA 0.618 4.938 4.320 -0.000 0.000 0.309 455 A C -0.507 177.206 177.584 0.215 0.000 1.226 455 A CA -0.480 51.694 52.037 0.229 0.000 0.853 455 A CB 0.414 19.568 19.000 0.258 0.000 1.146 455 A HN 0.739 nan 8.150 nan 0.000 0.518 456 I N 2.512 123.203 120.570 0.202 0.000 2.355 456 I HA 0.394 4.563 4.170 -0.000 0.000 0.288 456 I C 0.479 176.704 176.117 0.180 0.000 0.999 456 I CA -0.074 61.336 61.300 0.183 0.000 1.163 456 I CB 1.924 40.018 38.000 0.156 0.000 1.316 456 I HN 0.716 nan 8.210 nan 0.000 0.454 457 T N 3.643 118.305 114.554 0.179 0.000 2.724 457 T HA 0.957 5.307 4.350 -0.000 0.000 0.274 457 T C -0.368 174.426 174.700 0.156 0.000 0.984 457 T CA -0.163 62.039 62.100 0.171 0.000 1.024 457 T CB 2.028 71.011 68.868 0.192 0.000 1.320 457 T HN 0.919 nan 8.240 nan 0.000 0.555 458 G N 0.746 109.640 108.800 0.157 0.000 2.359 458 G HA2 0.387 4.346 3.960 -0.000 0.000 0.293 458 G HA3 0.387 4.346 3.960 -0.000 0.000 0.293 458 G C -0.490 174.508 174.900 0.163 0.000 1.300 458 G CA 0.023 45.212 45.100 0.147 0.000 0.888 458 G HN 1.312 nan 8.290 nan 0.000 0.541 459 S N -1.019 114.802 115.700 0.201 0.000 2.600 459 S HA 0.566 5.036 4.470 -0.000 0.000 0.265 459 S C 0.921 175.624 174.600 0.172 0.000 1.325 459 S CA 0.741 59.067 58.200 0.210 0.000 1.002 459 S CB 1.190 64.609 63.200 0.365 0.000 0.921 459 S HN 2.151 nan 8.310 nan 0.000 0.554 460 T N -1.165 113.474 114.554 0.141 0.000 2.930 460 T HA 0.444 4.794 4.350 -0.000 0.000 0.306 460 T C 1.315 176.085 174.700 0.117 0.000 1.045 460 T CA 0.335 62.504 62.100 0.115 0.000 1.134 460 T CB -0.372 68.551 68.868 0.091 0.000 0.961 460 T HN 2.243 nan 8.240 nan 0.000 0.545 461 G N 2.797 111.666 108.800 0.115 0.000 2.225 461 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.267 461 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.267 461 G C 0.711 175.682 174.900 0.118 0.000 1.024 461 G CA 0.667 45.841 45.100 0.124 0.000 0.784 461 G HN 1.708 nan 8.290 nan 0.000 0.507 462 S N -1.099 114.670 115.700 0.116 0.000 2.631 462 S HA 0.438 4.908 4.470 -0.000 0.000 0.217 462 S C 1.938 176.596 174.600 0.098 0.000 0.958 462 S CA 0.910 59.171 58.200 0.102 0.000 0.920 462 S CB 0.483 63.768 63.200 0.142 0.000 0.776 462 S HN 2.271 nan 8.310 nan 0.000 0.517 463 G N 1.688 110.550 108.800 0.104 0.000 2.141 463 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.231 463 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.231 463 G C 0.748 175.694 174.900 0.077 0.000 0.984 463 G CA 0.270 45.420 45.100 0.084 0.000 0.660 463 G HN 0.485 nan 8.290 nan 0.000 0.525 464 K N -0.288 120.169 120.400 0.095 0.000 2.020 464 K HA -0.130 4.190 4.320 -0.000 0.000 0.212 464 K C 2.549 179.208 176.600 0.098 0.000 1.050 464 K CA 2.035 58.383 56.287 0.100 0.000 0.929 464 K CB -0.471 32.099 32.500 0.118 0.000 0.714 464 K HN 0.350 nan 8.250 nan 0.000 0.443 465 T N 0.983 115.601 114.554 0.107 0.000 2.746 465 T HA -0.119 4.230 4.350 -0.000 0.000 0.267 465 T C 2.141 176.891 174.700 0.083 0.000 1.039 465 T CA 1.523 63.692 62.100 0.114 0.000 1.142 465 T CB -0.225 68.713 68.868 0.115 0.000 0.866 465 T HN 0.159 nan 8.240 nan 0.000 0.444 466 S N 1.093 116.849 115.700 0.092 0.000 2.400 466 S HA -0.058 4.412 4.470 -0.000 0.000 0.232 466 S C 1.877 176.495 174.600 0.030 0.000 1.025 466 S CA 0.564 58.853 58.200 0.148 0.000 0.993 466 S CB -0.442 62.843 63.200 0.141 0.000 0.808 466 S HN 0.246 nan 8.310 nan 0.000 0.478 467 L N 1.313 122.542 121.223 0.009 0.000 2.046 467 L HA -0.008 4.332 4.340 -0.000 0.000 0.208 467 L C 1.756 178.604 176.870 -0.037 0.000 1.077 467 L CA 1.601 56.425 54.840 -0.025 0.000 0.747 467 L CB -0.853 41.207 42.059 0.001 0.000 0.896 467 L HN 0.191 nan 8.230 nan 0.000 0.432 468 L N -1.169 120.045 121.223 -0.014 0.000 2.056 468 L HA -0.158 4.182 4.340 -0.000 0.000 0.207 468 L C 2.465 179.238 176.870 -0.161 0.000 1.078 468 L CA 1.489 56.290 54.840 -0.065 0.000 0.749 468 L CB -1.077 40.980 42.059 -0.002 0.000 0.901 468 L HN 0.247 nan 8.230 nan 0.000 0.433 469 M N -1.339 118.192 119.600 -0.115 0.000 2.108 469 M HA -0.194 4.286 4.480 -0.000 0.000 0.261 469 M C 2.357 178.594 176.300 -0.106 0.000 1.066 469 M CA 1.431 56.672 55.300 -0.099 0.000 1.107 469 M CB -1.245 31.425 32.600 0.117 0.000 1.356 469 M HN 0.222 nan 8.290 nan 0.000 0.406 470 L N 0.647 121.802 121.223 -0.114 0.000 2.042 470 L HA -0.165 4.175 4.340 -0.000 0.000 0.210 470 L C 2.174 178.984 176.870 -0.100 0.000 1.076 470 L CA 1.745 56.503 54.840 -0.137 0.000 0.749 470 L CB -0.536 41.437 42.059 -0.143 0.000 0.893 470 L HN 0.224 nan 8.230 nan 0.000 0.432 471 I N -1.436 119.075 120.570 -0.099 0.000 2.546 471 I HA -0.243 3.927 4.170 -0.000 0.000 0.255 471 I C 1.943 178.019 176.117 -0.069 0.000 1.163 471 I CA 0.790 62.037 61.300 -0.088 0.000 1.457 471 I CB -0.177 37.737 38.000 -0.144 0.000 1.092 471 I HN 0.208 nan 8.210 nan 0.000 0.434 472 L N 0.543 121.695 121.223 -0.118 0.000 2.599 472 L HA 0.135 4.475 4.340 -0.000 0.000 0.230 472 L C 1.589 178.423 176.870 -0.060 0.000 1.141 472 L CA 0.587 55.362 54.840 -0.109 0.000 0.877 472 L CB -0.374 41.550 42.059 -0.225 0.000 1.009 472 L HN 0.493 nan 8.230 nan 0.000 0.447 473 G N -0.359 108.407 108.800 -0.057 0.000 2.159 473 G HA2 -0.259 3.700 3.960 -0.000 0.000 0.256 473 G HA3 -0.259 3.700 3.960 -0.000 0.000 0.256 473 G C 0.858 175.721 174.900 -0.061 0.000 0.977 473 G CA 0.345 45.414 45.100 -0.051 0.000 0.652 473 G HN 0.353 nan 8.290 nan 0.000 0.531 474 E N -1.213 118.948 120.200 -0.064 0.000 2.299 474 E HA 0.163 4.513 4.350 -0.000 0.000 0.193 474 E C 0.950 177.510 176.600 -0.067 0.000 0.998 474 E CA 0.379 56.762 56.400 -0.028 0.000 0.851 474 E CB 0.313 30.021 29.700 0.013 0.000 0.795 474 E HN 0.551 nan 8.360 nan 0.000 0.492 475 L N 2.526 123.642 121.223 -0.180 0.000 2.333 475 L HA 0.175 4.515 4.340 -0.000 0.000 0.280 475 L C -0.285 176.413 176.870 -0.287 0.000 1.004 475 L CA -0.625 53.964 54.840 -0.418 0.000 0.820 475 L CB 1.322 42.969 42.059 -0.686 0.000 1.247 475 L HN -0.158 nan 8.230 nan 0.000 0.416 476 E N 4.253 124.297 120.200 -0.261 0.000 2.301 476 E HA 0.456 4.806 4.350 -0.000 0.000 0.275 476 E C -0.841 175.644 176.600 -0.191 0.000 1.030 476 E CA -0.680 55.616 56.400 -0.172 0.000 0.852 476 E CB 1.458 31.091 29.700 -0.113 0.000 1.060 476 E HN 0.681 nan 8.360 nan 0.000 0.401 477 A N 2.953 125.683 122.820 -0.150 0.000 2.316 477 A HA 0.271 4.591 4.320 -0.000 0.000 0.311 477 A C 0.925 178.434 177.584 -0.126 0.000 1.339 477 A CA -0.584 51.356 52.037 -0.161 0.000 0.960 477 A CB 0.179 19.100 19.000 -0.132 0.000 1.152 477 A HN 0.635 nan 8.150 nan 0.000 0.547 478 S N 1.789 117.396 115.700 -0.155 0.000 2.368 478 S HA -0.059 4.411 4.470 -0.000 0.000 0.224 478 S C 0.720 175.296 174.600 -0.041 0.000 1.029 478 S CA 1.249 59.419 58.200 -0.050 0.000 0.988 478 S CB -0.026 63.187 63.200 0.023 0.000 0.838 478 S HN 0.844 nan 8.310 nan 0.000 0.462 479 E N -0.843 119.287 120.200 -0.117 0.000 2.299 479 E HA 0.571 4.921 4.350 -0.000 0.000 0.265 479 E C 0.108 176.654 176.600 -0.090 0.000 0.911 479 E CA -0.402 55.953 56.400 -0.075 0.000 0.789 479 E CB 1.950 31.609 29.700 -0.069 0.000 1.246 479 E HN 0.291 nan 8.360 nan 0.000 0.427 480 G N 0.645 109.407 108.800 -0.064 0.000 2.796 480 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.571 480 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.571 480 G C -0.788 174.075 174.900 -0.062 0.000 1.370 480 G CA -0.600 44.461 45.100 -0.066 0.000 0.856 480 G HN 0.434 nan 8.290 nan 0.000 0.538 481 I N 0.352 120.886 120.570 -0.059 0.000 2.545 481 I HA 0.557 4.727 4.170 -0.000 0.000 0.292 481 I C 0.027 176.113 176.117 -0.052 0.000 1.040 481 I CA -1.046 60.223 61.300 -0.051 0.000 1.068 481 I CB 2.009 39.985 38.000 -0.041 0.000 1.251 481 I HN 0.622 nan 8.210 nan 0.000 0.424 482 I N 5.710 126.254 120.570 -0.044 0.000 2.362 482 I HA 0.400 4.570 4.170 -0.000 0.000 0.289 482 I C -0.966 175.149 176.117 -0.004 0.000 0.994 482 I CA -0.492 60.794 61.300 -0.023 0.000 1.158 482 I CB 1.157 39.146 38.000 -0.018 0.000 1.315 482 I HN 0.681 nan 8.210 nan 0.000 0.451 483 K N 7.411 127.818 120.400 0.011 0.000 2.425 483 K HA 0.462 4.782 4.320 -0.000 0.000 0.259 483 K C -1.264 175.382 176.600 0.076 0.000 0.978 483 K CA -0.463 55.829 56.287 0.007 0.000 0.883 483 K CB 1.307 33.803 32.500 -0.006 0.000 1.110 483 K HN 0.741 nan 8.250 nan 0.000 0.436 484 H N -0.779 118.274 119.070 -0.029 0.000 3.085 484 H HA 0.431 4.987 4.556 -0.000 0.000 0.356 484 H C -1.556 173.758 175.328 -0.025 0.000 1.178 484 H CA -0.879 55.156 56.048 -0.023 0.000 1.214 484 H CB 1.319 31.068 29.762 -0.022 0.000 1.881 484 H HN 0.401 nan 8.280 nan 0.000 0.538 485 S N 2.523 118.120 115.700 -0.172 0.000 2.513 485 S HA 0.932 5.402 4.470 -0.000 0.000 0.299 485 S C 0.220 174.812 174.600 -0.014 0.000 1.087 485 S CA -0.363 57.711 58.200 -0.210 0.000 1.012 485 S CB 1.577 64.711 63.200 -0.111 0.000 1.044 485 S HN 1.890 nan 8.310 nan 0.000 0.485 486 G N 1.690 110.473 108.800 -0.028 0.000 2.357 486 G HA2 0.141 4.101 3.960 -0.000 0.000 0.643 486 G HA3 0.141 4.101 3.960 -0.000 0.000 0.643 486 G C -1.334 173.604 174.900 0.064 0.000 1.358 486 G CA -1.321 43.800 45.100 0.035 0.000 0.986 486 G HN 0.859 nan 8.290 nan 0.000 0.620 487 R N -1.035 119.474 120.500 0.015 0.000 2.643 487 R HA 0.500 4.840 4.340 -0.000 0.000 0.270 487 R C 0.504 176.781 176.300 -0.039 0.000 1.061 487 R CA 0.030 56.125 56.100 -0.008 0.000 1.107 487 R CB 1.358 31.634 30.300 -0.040 0.000 0.999 487 R HN 1.249 nan 8.270 nan 0.000 0.460 488 V N -0.344 119.547 119.914 -0.039 0.000 2.680 488 V HA 0.543 4.663 4.120 -0.000 0.000 0.309 488 V C -0.638 175.399 176.094 -0.095 0.000 1.052 488 V CA -0.513 61.722 62.300 -0.109 0.000 0.908 488 V CB 2.180 33.956 31.823 -0.078 0.000 1.001 488 V HN 0.710 nan 8.190 nan 0.000 0.431 489 S N 5.202 120.787 115.700 -0.191 0.000 2.451 489 S HA 0.733 5.203 4.470 -0.000 0.000 0.301 489 S C -1.192 173.516 174.600 0.180 0.000 1.116 489 S CA -0.471 57.714 58.200 -0.025 0.000 1.093 489 S CB 0.850 63.983 63.200 -0.113 0.000 1.017 489 S HN 0.989 nan 8.310 nan 0.000 0.482 490 F N 5.560 125.563 119.950 0.087 0.000 2.477 490 F HA 0.571 5.098 4.527 -0.000 0.000 0.335 490 F C -0.507 175.397 175.800 0.174 0.000 1.130 490 F CA -1.352 56.720 58.000 0.120 0.000 0.948 490 F CB 0.885 39.953 39.000 0.113 0.000 1.154 490 F HN 0.605 nan 8.300 nan 0.000 0.439 491 C N 7.602 126.715 119.300 -0.312 0.000 2.239 491 C HA 0.706 5.166 4.460 -0.000 0.000 0.323 491 C C 0.170 174.723 174.990 -0.727 0.000 1.205 491 C CA -0.259 58.511 59.018 -0.413 0.000 1.584 491 C CB -1.481 26.161 27.740 -0.163 0.000 2.201 491 C HN 0.931 nan 8.230 nan 0.000 0.475 492 S N 4.247 119.439 115.700 -0.846 0.000 2.614 492 S HA 0.161 4.631 4.470 -0.000 0.000 0.265 492 S C 0.970 175.503 174.600 -0.111 0.000 1.303 492 S CA -0.200 57.643 58.200 -0.595 0.000 1.000 492 S CB 0.972 64.079 63.200 -0.154 0.000 0.935 492 S HN 0.915 nan 8.310 nan 0.000 0.551 493 Q N -0.051 119.795 119.800 0.078 0.000 2.061 493 Q HA -0.085 4.255 4.340 -0.000 0.000 0.204 493 Q C 0.210 176.318 176.000 0.180 0.000 0.984 493 Q CA 1.008 56.884 55.803 0.122 0.000 0.846 493 Q CB -0.103 28.734 28.738 0.166 0.000 0.902 493 Q HN 0.746 nan 8.270 nan 0.000 0.421 494 F N 1.264 121.278 119.950 0.107 0.000 2.472 494 F HA 0.197 4.724 4.527 -0.000 0.000 0.364 494 F C -0.711 175.177 175.800 0.147 0.000 1.090 494 F CA -0.447 57.634 58.000 0.136 0.000 1.188 494 F CB 0.965 40.057 39.000 0.154 0.000 1.105 494 F HN -0.241 nan 8.300 nan 0.000 0.536 495 S N 8.367 123.728 115.700 -0.565 0.000 2.485 495 S HA 0.134 4.604 4.470 -0.000 0.000 0.312 495 S C -0.586 173.478 174.600 -0.894 0.000 1.102 495 S CA -0.605 57.227 58.200 -0.613 0.000 1.066 495 S CB -0.395 62.572 63.200 -0.389 0.000 1.102 495 S HN 0.647 nan 8.310 nan 0.000 0.519 496 W N 3.807 124.646 121.300 -0.768 0.000 2.365 496 W HA 0.615 5.274 4.660 -0.000 0.000 0.316 496 W C -1.212 175.145 176.519 -0.270 0.000 1.164 496 W CA -1.156 55.875 57.345 -0.524 0.000 1.204 496 W CB 0.069 29.447 29.460 -0.137 0.000 1.213 496 W HN 0.172 nan 8.180 nan 0.000 0.539 497 I N 5.935 126.504 120.570 -0.003 0.000 2.436 497 I HA 0.243 4.413 4.170 -0.000 0.000 0.289 497 I C 0.378 176.519 176.117 0.041 0.000 1.010 497 I CA -1.366 59.884 61.300 -0.083 0.000 1.098 497 I CB 1.856 39.786 38.000 -0.117 0.000 1.266 497 I HN 0.558 nan 8.210 nan 0.000 0.434 498 M N 7.161 126.759 119.600 -0.002 0.000 2.291 498 M HA 0.619 5.099 4.480 -0.000 0.000 0.324 498 M C -2.539 173.735 176.300 -0.043 0.000 1.148 498 M CA -1.356 53.935 55.300 -0.015 0.000 1.104 498 M CB 0.622 33.149 32.600 -0.123 0.000 1.483 498 M HN 0.129 nan 8.290 nan 0.000 0.467 499 P HA 0.371 nan 4.420 nan 0.000 0.264 499 P C -0.104 177.174 177.300 -0.038 0.000 1.193 499 P CA 0.636 63.719 63.100 -0.029 0.000 0.763 499 P CB 0.429 32.120 31.700 -0.015 0.000 0.810 500 G N 1.176 109.951 108.800 -0.041 0.000 2.361 500 G HA2 0.231 4.191 3.960 -0.000 0.000 0.331 500 G HA3 0.231 4.191 3.960 -0.000 0.000 0.331 500 G C -0.531 174.340 174.900 -0.048 0.000 1.324 500 G CA -0.302 44.774 45.100 -0.041 0.000 0.984 500 G HN 0.639 nan 8.290 nan 0.000 0.586 501 T N -1.262 113.266 114.554 -0.043 0.000 2.766 501 T HA 0.504 4.854 4.350 -0.000 0.000 0.295 501 T C 1.890 176.573 174.700 -0.028 0.000 1.024 501 T CA 0.262 62.339 62.100 -0.038 0.000 1.018 501 T CB 0.861 69.706 68.868 -0.037 0.000 1.002 501 T HN 0.653 nan 8.240 nan 0.000 0.532 502 I N 0.619 121.188 120.570 -0.001 0.000 2.208 502 I HA -0.136 4.034 4.170 -0.000 0.000 0.245 502 I C 2.821 178.972 176.117 0.057 0.000 1.097 502 I CA 1.742 63.060 61.300 0.029 0.000 1.363 502 I CB -0.396 37.657 38.000 0.089 0.000 1.051 502 I HN 0.821 nan 8.210 nan 0.000 0.413 503 K N 1.282 121.717 120.400 0.058 0.000 2.057 503 K HA -0.224 4.096 4.320 -0.000 0.000 0.207 503 K C 1.928 178.504 176.600 -0.040 0.000 1.049 503 K CA 1.712 58.008 56.287 0.016 0.000 0.931 503 K CB -0.084 32.311 32.500 -0.175 0.000 0.714 503 K HN 0.323 nan 8.250 nan 0.000 0.440 504 E N 0.307 120.479 120.200 -0.046 0.000 2.110 504 E HA -0.159 4.191 4.350 -0.000 0.000 0.193 504 E C 1.935 178.548 176.600 0.022 0.000 0.988 504 E CA 0.885 57.276 56.400 -0.015 0.000 0.804 504 E CB -0.035 29.653 29.700 -0.020 0.000 0.745 504 E HN 0.372 nan 8.360 nan 0.000 0.458 505 N N 0.502 119.190 118.700 -0.020 0.000 2.244 505 N HA -0.096 4.644 4.740 -0.000 0.000 0.183 505 N C 1.829 177.331 175.510 -0.013 0.000 1.016 505 N CA 0.881 53.889 53.050 -0.069 0.000 0.866 505 N CB 0.098 38.510 38.487 -0.124 0.000 0.980 505 N HN 0.205 nan 8.380 nan 0.000 0.430 506 I N -0.001 120.585 120.570 0.027 0.000 2.400 506 I HA -0.140 4.030 4.170 -0.000 0.000 0.248 506 I C 1.780 177.914 176.117 0.028 0.000 1.109 506 I CA 0.518 61.843 61.300 0.043 0.000 1.425 506 I CB 0.041 38.111 38.000 0.116 0.000 1.094 506 I HN -0.046 nan 8.210 nan 0.000 0.425 507 I N 0.150 120.712 120.570 -0.015 0.000 2.286 507 I HA -0.162 4.008 4.170 -0.000 0.000 0.245 507 I C 0.693 176.942 176.117 0.220 0.000 1.104 507 I CA 0.487 61.762 61.300 -0.041 0.000 1.397 507 I CB -0.197 37.786 38.000 -0.028 0.000 1.072 507 I HN 0.081 nan 8.210 nan 0.000 0.417 508 F N 2.628 122.610 119.950 0.055 0.000 2.399 508 F HA -0.214 4.313 4.527 -0.000 0.000 0.169 508 F C 1.227 177.109 175.800 0.136 0.000 1.037 508 F CA 0.530 58.594 58.000 0.108 0.000 0.818 508 F CB -1.123 37.964 39.000 0.145 0.000 0.722 508 F HN 0.410 nan 8.300 nan 0.000 0.823 509 G N 1.645 110.561 108.800 0.194 0.000 2.205 509 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.261 509 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.261 509 G C 0.103 175.020 174.900 0.028 0.000 0.980 509 G CA 0.076 45.190 45.100 0.023 0.000 0.632 509 G HN 1.082 nan 8.290 nan 0.000 0.533 510 V N 1.842 121.821 119.914 0.108 0.000 2.716 510 V HA 0.633 4.753 4.120 -0.000 0.000 0.304 510 V C 1.194 177.416 176.094 0.214 0.000 1.053 510 V CA -0.050 62.348 62.300 0.162 0.000 0.984 510 V CB 1.712 33.699 31.823 0.274 0.000 1.021 510 V HN 0.935 nan 8.190 nan 0.000 0.467 511 S N 3.022 118.822 115.700 0.168 0.000 2.549 511 S HA 0.233 4.702 4.470 -0.000 0.000 0.283 511 S C -0.638 174.112 174.600 0.251 0.000 1.320 511 S CA -0.268 58.031 58.200 0.165 0.000 1.058 511 S CB -0.028 63.228 63.200 0.094 0.000 0.882 511 S HN 0.590 nan 8.310 nan 0.000 0.498 512 Y N 1.867 122.235 120.300 0.113 0.000 2.346 512 Y HA 0.376 4.926 4.550 -0.000 0.000 0.330 512 Y C 0.013 175.994 175.900 0.136 0.000 1.178 512 Y CA 0.060 58.231 58.100 0.119 0.000 1.331 512 Y CB 0.774 39.232 38.460 -0.003 0.000 1.253 512 Y HN 0.829 nan 8.280 nan 0.000 0.529 513 D N 4.863 124.909 120.400 -0.591 0.000 2.375 513 D HA 0.071 4.711 4.640 -0.000 0.000 0.241 513 D C 0.391 176.410 176.300 -0.468 0.000 1.361 513 D CA -0.302 53.488 54.000 -0.351 0.000 0.995 513 D CB 1.129 41.867 40.800 -0.104 0.000 1.312 513 D HN 0.749 nan 8.370 nan 0.000 0.576 514 E N 2.940 122.898 120.200 -0.403 0.000 2.049 514 E HA -0.224 4.126 4.350 -0.000 0.000 0.198 514 E C 1.064 177.788 176.600 0.208 0.000 1.007 514 E CA 1.694 58.043 56.400 -0.085 0.000 0.809 514 E CB -0.179 29.609 29.700 0.146 0.000 0.749 514 E HN 0.690 nan 8.360 nan 0.000 0.450 515 Y N -0.539 119.765 120.300 0.007 0.000 2.293 515 Y HA -0.103 4.446 4.550 -0.000 0.000 0.291 515 Y C 2.707 178.628 175.900 0.036 0.000 1.137 515 Y CA 0.815 58.931 58.100 0.028 0.000 1.202 515 Y CB -0.082 38.384 38.460 0.010 0.000 0.990 515 Y HN 0.076 nan 8.280 nan 0.000 0.537 516 R N -0.011 120.607 120.500 0.197 0.000 2.062 516 R HA -0.216 4.124 4.340 -0.000 0.000 0.229 516 R C 2.254 178.718 176.300 0.274 0.000 1.128 516 R CA 1.473 57.667 56.100 0.158 0.000 0.960 516 R CB -0.725 29.604 30.300 0.049 0.000 0.855 516 R HN 0.326 nan 8.270 nan 0.000 0.432 517 Y N 1.679 122.113 120.300 0.222 0.000 2.081 517 Y HA -0.260 4.289 4.550 -0.000 0.000 0.280 517 Y C 1.933 177.892 175.900 0.099 0.000 1.163 517 Y CA 2.106 60.289 58.100 0.138 0.000 1.135 517 Y CB -0.151 38.276 38.460 -0.054 0.000 0.970 517 Y HN -0.022 nan 8.280 nan 0.000 0.498 518 K N -0.607 119.848 120.400 0.092 0.000 2.103 518 K HA -0.203 4.117 4.320 -0.000 0.000 0.207 518 K C 2.562 179.113 176.600 -0.082 0.000 1.048 518 K CA 1.584 57.854 56.287 -0.028 0.000 0.930 518 K CB -0.402 32.158 32.500 0.100 0.000 0.716 518 K HN 0.325 nan 8.250 nan 0.000 0.444 519 S N 0.224 115.914 115.700 -0.017 0.000 2.387 519 S HA -0.066 4.404 4.470 -0.000 0.000 0.226 519 S C 1.942 176.510 174.600 -0.053 0.000 1.026 519 S CA 0.717 58.898 58.200 -0.032 0.000 0.972 519 S CB -0.012 63.187 63.200 -0.002 0.000 0.814 519 S HN 0.066 nan 8.310 nan 0.000 0.477 520 V N 1.480 121.369 119.914 -0.041 0.000 2.358 520 V HA -0.075 4.045 4.120 -0.000 0.000 0.246 520 V C 2.502 178.524 176.094 -0.120 0.000 1.047 520 V CA 1.606 63.880 62.300 -0.043 0.000 1.035 520 V CB -0.602 31.264 31.823 0.071 0.000 0.658 520 V HN 0.422 nan 8.190 nan 0.000 0.452 521 V N 0.076 119.841 119.914 -0.249 0.000 2.407 521 V HA -0.286 3.834 4.120 -0.000 0.000 0.248 521 V C 2.398 178.400 176.094 -0.154 0.000 1.055 521 V CA 2.376 64.514 62.300 -0.270 0.000 1.049 521 V CB -0.621 30.926 31.823 -0.460 0.000 0.662 521 V HN 0.573 nan 8.190 nan 0.000 0.455 522 K N 0.281 120.604 120.400 -0.128 0.000 2.031 522 K HA -0.089 4.231 4.320 -0.000 0.000 0.205 522 K C 2.178 178.737 176.600 -0.068 0.000 1.049 522 K CA 1.379 57.614 56.287 -0.087 0.000 0.939 522 K CB -0.307 32.148 32.500 -0.075 0.000 0.717 522 K HN 0.398 nan 8.250 nan 0.000 0.438 523 A N 0.410 123.189 122.820 -0.067 0.000 1.969 523 A HA -0.115 4.205 4.320 -0.000 0.000 0.218 523 A C 1.984 179.545 177.584 -0.038 0.000 1.169 523 A CA 1.330 53.333 52.037 -0.057 0.000 0.635 523 A CB -0.619 18.342 19.000 -0.064 0.000 0.810 523 A HN 0.534 nan 8.150 nan 0.000 0.445 524 C N 0.026 119.304 119.300 -0.037 0.000 2.551 524 C HA 0.165 4.625 4.460 -0.000 0.000 0.284 524 C C 0.395 175.383 174.990 -0.005 0.000 1.329 524 C CA -0.127 58.887 59.018 -0.007 0.000 1.683 524 C CB -1.460 26.267 27.740 -0.022 0.000 1.730 524 C HN 0.662 nan 8.230 nan 0.000 0.591 525 Q N -0.599 119.188 119.800 -0.022 0.000 2.453 525 Q HA -0.202 4.138 4.340 -0.000 0.000 0.294 525 Q C 0.581 176.561 176.000 -0.033 0.000 1.295 525 Q CA 0.696 56.487 55.803 -0.020 0.000 0.853 525 Q CB -1.859 26.885 28.738 0.009 0.000 1.193 525 Q HN 0.680 nan 8.270 nan 0.000 0.461 526 L N -0.921 120.269 121.223 -0.055 0.000 2.590 526 L HA -0.021 4.319 4.340 -0.000 0.000 0.227 526 L C 2.070 178.891 176.870 -0.082 0.000 1.099 526 L CA 0.401 55.202 54.840 -0.064 0.000 0.872 526 L CB 0.168 42.184 42.059 -0.071 0.000 1.088 526 L HN 0.167 nan 8.230 nan 0.000 0.479 527 Q N 0.359 120.110 119.800 -0.082 0.000 2.172 527 Q HA -0.214 4.126 4.340 -0.000 0.000 0.200 527 Q C 1.970 177.908 176.000 -0.103 0.000 0.964 527 Q CA 1.564 57.317 55.803 -0.084 0.000 0.855 527 Q CB 0.093 28.790 28.738 -0.070 0.000 0.918 527 Q HN 0.359 nan 8.270 nan 0.000 0.444 528 Q N 0.128 119.872 119.800 -0.093 0.000 2.181 528 Q HA -0.151 4.189 4.340 -0.000 0.000 0.205 528 Q C 1.368 177.267 176.000 -0.169 0.000 0.980 528 Q CA 1.649 57.390 55.803 -0.104 0.000 0.862 528 Q CB 0.034 28.731 28.738 -0.068 0.000 0.905 528 Q HN 0.451 nan 8.270 nan 0.000 0.429 529 D N -0.036 120.250 120.400 -0.189 0.000 2.146 529 D HA -0.062 4.578 4.640 -0.000 0.000 0.209 529 D C 1.942 177.860 176.300 -0.637 0.000 0.973 529 D CA 1.156 54.965 54.000 -0.317 0.000 0.860 529 D CB -0.166 40.539 40.800 -0.157 0.000 1.015 529 D HN 0.402 nan 8.370 nan 0.000 0.465 530 I N -0.580 119.765 120.570 -0.376 0.000 2.614 530 I HA -0.113 4.056 4.170 -0.000 0.000 0.258 530 I C 2.147 178.066 176.117 -0.330 0.000 1.189 530 I CA 1.181 62.287 61.300 -0.323 0.000 1.462 530 I CB -0.472 37.518 38.000 -0.017 0.000 1.092 530 I HN -0.192 nan 8.210 nan 0.000 0.442 531 T N 0.891 115.279 114.554 -0.277 0.000 3.072 531 T HA -0.013 4.337 4.350 -0.000 0.000 0.266 531 T C 1.623 176.190 174.700 -0.222 0.000 1.127 531 T CA 1.165 63.156 62.100 -0.182 0.000 1.107 531 T CB -0.234 68.558 68.868 -0.125 0.000 0.910 531 T HN 0.487 nan 8.240 nan 0.000 0.513 532 K N -0.242 119.894 120.400 -0.440 0.000 2.418 532 K HA 0.152 4.472 4.320 -0.000 0.000 0.195 532 K C -0.014 176.503 176.600 -0.138 0.000 1.035 532 K CA 0.315 56.393 56.287 -0.348 0.000 1.003 532 K CB 0.233 32.461 32.500 -0.453 0.000 0.793 532 K HN 0.411 nan 8.250 nan 0.000 0.494 533 F N -0.511 119.436 119.950 -0.004 0.000 2.458 533 F HA 0.289 4.816 4.527 -0.000 0.000 0.330 533 F C 1.418 177.217 175.800 -0.002 0.000 1.082 533 F CA -1.204 56.793 58.000 -0.004 0.000 0.995 533 F CB 1.268 40.264 39.000 -0.006 0.000 1.170 533 F HN -0.160 nan 8.300 nan 0.000 0.478 534 A N 0.923 123.861 122.820 0.196 0.000 1.933 534 A HA -0.101 4.219 4.320 -0.000 0.000 0.218 534 A C 1.518 179.155 177.584 0.088 0.000 1.175 534 A CA 1.425 53.522 52.037 0.101 0.000 0.628 534 A CB -0.278 18.763 19.000 0.067 0.000 0.814 534 A HN 0.698 nan 8.150 nan 0.000 0.444 535 E N -0.332 119.930 120.200 0.104 0.000 2.501 535 E HA 0.153 4.503 4.350 -0.000 0.000 0.200 535 E C 0.464 177.127 176.600 0.105 0.000 1.016 535 E CA -0.030 56.415 56.400 0.075 0.000 0.921 535 E CB -0.151 29.575 29.700 0.042 0.000 1.034 535 E HN 0.694 nan 8.360 nan 0.000 0.468 536 Q N 0.442 120.339 119.800 0.162 0.000 2.179 536 Q HA -0.318 4.022 4.340 -0.000 0.000 0.439 536 Q C 0.837 176.948 176.000 0.186 0.000 0.717 536 Q CA 1.904 57.807 55.803 0.168 0.000 0.885 536 Q CB -1.028 27.763 28.738 0.087 0.000 3.233 536 Q HN 0.149 nan 8.270 nan 0.000 0.899 537 D N 0.279 120.764 120.400 0.142 0.000 2.254 537 D HA -0.131 4.509 4.640 -0.000 0.000 0.201 537 D C 1.140 177.493 176.300 0.089 0.000 0.998 537 D CA 1.852 55.942 54.000 0.150 0.000 0.885 537 D CB -0.457 40.447 40.800 0.173 0.000 0.915 537 D HN 0.345 nan 8.370 nan 0.000 0.460 538 N N -1.283 117.453 118.700 0.059 0.000 2.280 538 N HA 0.025 4.765 4.740 -0.000 0.000 0.192 538 N C -0.310 175.203 175.510 0.006 0.000 1.109 538 N CA -0.041 53.016 53.050 0.012 0.000 0.855 538 N CB 0.613 39.097 38.487 -0.005 0.000 0.974 538 N HN -0.117 nan 8.380 nan 0.000 0.482 539 T N 1.316 115.887 114.554 0.029 0.000 2.908 539 T HA 0.027 4.377 4.350 -0.000 0.000 0.301 539 T C 0.355 175.015 174.700 -0.066 0.000 1.019 539 T CA 0.113 62.194 62.100 -0.032 0.000 1.152 539 T CB 0.937 69.758 68.868 -0.078 0.000 0.966 539 T HN -0.169 nan 8.240 nan 0.000 0.540 540 V N 5.846 125.710 119.914 -0.083 0.000 2.498 540 V HA 0.327 4.447 4.120 -0.000 0.000 0.279 540 V C 0.358 176.390 176.094 -0.103 0.000 1.048 540 V CA -0.526 61.728 62.300 -0.076 0.000 0.967 540 V CB 0.628 32.415 31.823 -0.061 0.000 0.988 540 V HN 0.642 nan 8.190 nan 0.000 0.473 541 L N 4.009 125.178 121.223 -0.090 0.000 2.331 541 L HA 0.737 5.076 4.340 -0.000 0.000 0.275 541 L C 0.909 177.740 176.870 -0.066 0.000 1.022 541 L CA -0.426 54.357 54.840 -0.094 0.000 0.812 541 L CB 1.463 43.465 42.059 -0.094 0.000 1.257 541 L HN 0.730 nan 8.230 nan 0.000 0.435 542 G N 0.124 108.889 108.800 -0.058 0.000 2.562 542 G HA2 0.469 4.429 3.960 -0.000 0.000 0.275 542 G HA3 0.469 4.429 3.960 -0.000 0.000 0.275 542 G C -0.117 174.769 174.900 -0.022 0.000 1.196 542 G CA -0.147 44.931 45.100 -0.035 0.000 0.908 542 G HN 0.736 nan 8.290 nan 0.000 0.524 543 E N -1.190 119.009 120.200 -0.002 0.000 2.529 543 E HA 0.417 4.767 4.350 -0.000 0.000 0.259 543 E C 1.470 178.092 176.600 0.037 0.000 0.966 543 E CA 0.713 57.128 56.400 0.025 0.000 0.937 543 E CB -0.213 29.510 29.700 0.039 0.000 0.923 543 E HN 2.389 nan 8.360 nan 0.000 0.468 544 G N 1.474 110.305 108.800 0.052 0.000 2.253 544 G HA2 0.079 4.039 3.960 -0.000 0.000 0.251 544 G HA3 0.079 4.039 3.960 -0.000 0.000 0.251 544 G C 1.647 176.540 174.900 -0.011 0.000 0.998 544 G CA 0.977 46.110 45.100 0.056 0.000 0.621 544 G HN 2.350 nan 8.290 nan 0.000 0.524 545 G N -1.029 107.750 108.800 -0.035 0.000 2.393 545 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.299 545 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.299 545 G C 1.074 175.941 174.900 -0.054 0.000 0.990 545 G CA 0.791 45.852 45.100 -0.065 0.000 1.118 545 G HN 1.474 nan 8.290 nan 0.000 0.513 546 V N 0.326 120.220 119.914 -0.033 0.000 2.667 546 V HA -0.107 4.013 4.120 -0.000 0.000 0.252 546 V C 2.788 178.870 176.094 -0.021 0.000 1.065 546 V CA 2.700 64.992 62.300 -0.014 0.000 1.083 546 V CB -0.181 31.643 31.823 0.002 0.000 0.692 546 V HN 0.937 nan 8.190 nan 0.000 0.468 547 T N -3.016 111.515 114.554 -0.039 0.000 3.107 547 T HA 0.190 4.540 4.350 -0.000 0.000 0.249 547 T C 0.559 175.238 174.700 -0.035 0.000 1.096 547 T CA -0.101 61.977 62.100 -0.036 0.000 1.012 547 T CB -0.106 68.731 68.868 -0.053 0.000 0.977 547 T HN 0.088 nan 8.240 nan 0.000 0.527 548 L N 3.218 124.413 121.223 -0.046 0.000 2.476 548 L HA 0.452 4.792 4.340 -0.000 0.000 0.255 548 L C 1.003 177.853 176.870 -0.034 0.000 1.218 548 L CA -0.159 54.663 54.840 -0.031 0.000 0.819 548 L CB 0.942 42.970 42.059 -0.052 0.000 1.119 548 L HN 0.462 nan 8.230 nan 0.000 0.485 549 S N -0.609 115.070 115.700 -0.035 0.000 2.632 549 S HA 0.395 4.865 4.470 -0.000 0.000 0.267 549 S C 1.165 175.663 174.600 -0.169 0.000 1.276 549 S CA -0.206 57.955 58.200 -0.065 0.000 0.998 549 S CB 1.032 64.206 63.200 -0.043 0.000 0.953 549 S HN 0.754 nan 8.310 nan 0.000 0.547 550 G N 0.678 109.340 108.800 -0.230 0.000 2.442 550 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.219 550 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.219 550 G C 1.304 175.597 174.900 -1.012 0.000 1.141 550 G CA 0.590 45.351 45.100 -0.564 0.000 0.763 550 G HN 1.005 nan 8.290 nan 0.000 0.554 551 G N 0.024 108.410 108.800 -0.691 0.000 2.408 551 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.217 551 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.217 551 G C 1.778 176.520 174.900 -0.263 0.000 1.150 551 G CA 0.993 45.824 45.100 -0.449 0.000 0.776 551 G HN 0.505 nan 8.290 nan 0.000 0.542 552 Q N -0.268 119.416 119.800 -0.193 0.000 2.084 552 Q HA -0.000 4.340 4.340 -0.000 0.000 0.202 552 Q C 2.810 178.720 176.000 -0.151 0.000 0.978 552 Q CA 0.866 56.602 55.803 -0.111 0.000 0.844 552 Q CB -0.124 28.593 28.738 -0.034 0.000 0.898 552 Q HN 0.358 nan 8.270 nan 0.000 0.426 553 R N -0.068 120.302 120.500 -0.216 0.000 2.096 553 R HA -0.085 4.255 4.340 -0.000 0.000 0.235 553 R C 2.182 178.319 176.300 -0.273 0.000 1.127 553 R CA 1.084 57.039 56.100 -0.241 0.000 0.968 553 R CB -0.218 29.928 30.300 -0.257 0.000 0.861 553 R HN 0.198 nan 8.270 nan 0.000 0.440 554 A N 0.909 123.550 122.820 -0.299 0.000 1.929 554 A HA -0.109 4.211 4.320 -0.000 0.000 0.216 554 A C 2.024 179.509 177.584 -0.165 0.000 1.176 554 A CA 0.907 52.809 52.037 -0.225 0.000 0.628 554 A CB -0.207 18.694 19.000 -0.164 0.000 0.816 554 A HN 0.190 nan 8.150 nan 0.000 0.444 555 R N -0.611 119.813 120.500 -0.126 0.000 2.090 555 R HA 0.069 4.409 4.340 -0.000 0.000 0.228 555 R C 1.893 178.137 176.300 -0.094 0.000 1.110 555 R CA 1.263 57.322 56.100 -0.070 0.000 0.973 555 R CB -0.378 29.902 30.300 -0.033 0.000 0.869 555 R HN 0.544 nan 8.270 nan 0.000 0.440 556 I N -0.036 120.459 120.570 -0.124 0.000 2.252 556 I HA -0.262 3.908 4.170 -0.000 0.000 0.245 556 I C 2.526 178.527 176.117 -0.194 0.000 1.102 556 I CA 1.097 62.316 61.300 -0.135 0.000 1.385 556 I CB -0.233 37.681 38.000 -0.143 0.000 1.064 556 I HN 0.129 nan 8.210 nan 0.000 0.414 557 S N 0.728 116.268 115.700 -0.267 0.000 2.387 557 S HA -0.096 4.374 4.470 -0.000 0.000 0.226 557 S C 2.063 176.529 174.600 -0.223 0.000 1.026 557 S CA 0.852 58.839 58.200 -0.355 0.000 0.972 557 S CB -0.177 62.760 63.200 -0.439 0.000 0.814 557 S HN 0.342 nan 8.310 nan 0.000 0.477 558 L N 1.110 122.237 121.223 -0.160 0.000 1.989 558 L HA -0.113 4.227 4.340 -0.000 0.000 0.211 558 L C 2.735 179.581 176.870 -0.039 0.000 1.071 558 L CA 1.801 56.584 54.840 -0.095 0.000 0.749 558 L CB -1.032 40.982 42.059 -0.076 0.000 0.890 558 L HN 0.458 nan 8.230 nan 0.000 0.431 559 A N -0.127 122.669 122.820 -0.041 0.000 1.908 559 A HA -0.290 4.030 4.320 -0.000 0.000 0.218 559 A C 2.376 180.001 177.584 0.068 0.000 1.181 559 A CA 1.918 53.956 52.037 0.001 0.000 0.627 559 A CB -0.689 18.289 19.000 -0.036 0.000 0.818 559 A HN 0.491 nan 8.150 nan 0.000 0.445 560 R N -0.381 120.132 120.500 0.021 0.000 2.091 560 R HA -0.135 4.205 4.340 -0.000 0.000 0.238 560 R C 2.219 178.622 176.300 0.171 0.000 1.136 560 R CA 1.588 57.739 56.100 0.086 0.000 0.959 560 R CB -0.391 29.889 30.300 -0.035 0.000 0.856 560 R HN 0.445 nan 8.270 nan 0.000 0.437 561 A N 0.012 122.900 122.820 0.115 0.000 1.968 561 A HA -0.023 4.296 4.320 -0.000 0.000 0.217 561 A C 2.151 179.913 177.584 0.296 0.000 1.169 561 A CA 1.140 53.291 52.037 0.189 0.000 0.638 561 A CB -0.106 18.971 19.000 0.128 0.000 0.812 561 A HN 0.232 nan 8.150 nan 0.000 0.446 562 V N -1.660 118.363 119.914 0.181 0.000 2.719 562 V HA -0.175 3.945 4.120 -0.000 0.000 0.252 562 V C 2.238 178.418 176.094 0.144 0.000 1.065 562 V CA 1.571 63.915 62.300 0.073 0.000 1.086 562 V CB -0.920 30.875 31.823 -0.046 0.000 0.700 562 V HN 0.708 nan 8.190 nan 0.000 0.467 563 Y N 1.713 122.067 120.300 0.090 0.000 2.293 563 Y HA -0.023 4.526 4.550 -0.000 0.000 0.291 563 Y C 1.584 177.565 175.900 0.135 0.000 1.137 563 Y CA 1.055 59.214 58.100 0.099 0.000 1.202 563 Y CB 0.048 38.579 38.460 0.118 0.000 0.990 563 Y HN 0.110 nan 8.280 nan 0.000 0.537 564 K N 2.019 122.548 120.400 0.216 0.000 2.401 564 K HA -0.068 4.252 4.320 -0.000 0.000 0.278 564 K C -0.915 175.746 176.600 0.103 0.000 1.018 564 K CA 0.036 56.396 56.287 0.122 0.000 0.981 564 K CB 0.252 32.847 32.500 0.159 0.000 0.933 564 K HN 0.133 nan 8.250 nan 0.000 0.477 565 D N 2.723 123.122 120.400 -0.001 0.000 2.316 565 D HA 0.380 5.020 4.640 -0.000 0.000 0.245 565 D C -1.348 174.945 176.300 -0.011 0.000 1.171 565 D CA -0.086 53.933 54.000 0.031 0.000 0.856 565 D CB 0.982 41.762 40.800 -0.034 0.000 1.090 565 D HN 0.602 nan 8.370 nan 0.000 0.476 566 A N 3.415 126.207 122.820 -0.048 0.000 2.593 566 A HA 0.415 4.735 4.320 -0.000 0.000 0.290 566 A C 0.156 177.625 177.584 -0.192 0.000 1.126 566 A CA -0.661 51.226 52.037 -0.250 0.000 0.695 566 A CB 1.352 20.006 19.000 -0.578 0.000 1.290 566 A HN 0.479 nan 8.150 nan 0.000 0.414 567 D N -0.741 119.573 120.400 -0.143 0.000 2.271 567 D HA 0.144 4.784 4.640 -0.000 0.000 0.206 567 D C -0.252 176.027 176.300 -0.036 0.000 0.967 567 D CA 1.208 55.190 54.000 -0.030 0.000 0.867 567 D CB 0.454 41.264 40.800 0.017 0.000 0.960 567 D HN 0.242 nan 8.370 nan 0.000 0.509 568 L N 0.550 121.666 121.223 -0.178 0.000 2.438 568 L HA 0.315 4.655 4.340 -0.000 0.000 0.270 568 L C -1.899 174.822 176.870 -0.249 0.000 0.972 568 L CA -0.856 53.914 54.840 -0.117 0.000 0.831 568 L CB 1.554 43.532 42.059 -0.135 0.000 1.273 568 L HN -0.225 nan 8.230 nan 0.000 0.405 569 Y N 5.403 125.726 120.300 0.038 0.000 2.331 569 Y HA 0.584 5.134 4.550 -0.000 0.000 0.338 569 Y C -0.367 175.586 175.900 0.089 0.000 0.992 569 Y CA -0.557 57.583 58.100 0.066 0.000 1.121 569 Y CB 1.609 40.102 38.460 0.055 0.000 1.184 569 Y HN 0.379 nan 8.280 nan 0.000 0.469 570 L N 5.740 127.112 121.223 0.249 0.000 2.277 570 L HA 0.358 4.698 4.340 -0.000 0.000 0.284 570 L C -1.308 175.733 176.870 0.284 0.000 1.028 570 L CA -0.746 54.260 54.840 0.275 0.000 0.835 570 L CB 0.616 42.875 42.059 0.333 0.000 1.215 570 L HN 0.395 nan 8.230 nan 0.000 0.425 571 L N 3.225 124.567 121.223 0.198 0.000 2.283 571 L HA 0.336 4.676 4.340 -0.000 0.000 0.281 571 L C -0.039 176.889 176.870 0.095 0.000 1.033 571 L CA -0.193 54.706 54.840 0.098 0.000 0.848 571 L CB 0.867 42.967 42.059 0.068 0.000 1.226 571 L HN 0.371 nan 8.230 nan 0.000 0.429 572 D N 2.172 122.615 120.400 0.072 0.000 2.456 572 D HA 0.242 4.882 4.640 -0.000 0.000 0.219 572 D C 0.255 176.573 176.300 0.030 0.000 1.126 572 D CA 0.109 54.175 54.000 0.110 0.000 0.890 572 D CB 0.519 41.444 40.800 0.209 0.000 1.025 572 D HN 0.511 nan 8.370 nan 0.000 0.511 573 S N 3.261 118.977 115.700 0.026 0.000 3.698 573 S HA -0.130 4.340 4.470 -0.000 0.000 0.338 573 S C -1.338 173.208 174.600 -0.091 0.000 1.089 573 S CA 0.386 58.586 58.200 0.001 0.000 0.991 573 S CB -0.953 62.266 63.200 0.032 0.000 0.909 573 S HN 0.598 nan 8.310 nan 0.000 0.485 574 P HA -0.038 nan 4.420 nan 0.000 0.218 574 P C 0.337 177.483 177.300 -0.257 0.000 1.149 574 P CA 1.031 63.902 63.100 -0.381 0.000 0.817 574 P CB -0.195 31.043 31.700 -0.771 0.000 0.785 575 F N 0.554 120.589 119.950 0.142 0.000 2.467 575 F HA 0.531 5.058 4.527 -0.000 0.000 0.349 575 F C 1.523 177.316 175.800 -0.013 0.000 1.182 575 F CA -0.635 57.441 58.000 0.126 0.000 1.279 575 F CB 0.114 39.228 39.000 0.191 0.000 1.626 575 F HN -0.079 nan 8.300 nan 0.000 0.596 576 G N 0.236 109.013 108.800 -0.038 0.000 4.165 576 G HA2 0.190 4.150 3.960 -0.000 0.000 0.287 576 G HA3 0.190 4.150 3.960 -0.000 0.000 0.287 576 G C -0.357 174.191 174.900 -0.586 0.000 1.019 576 G CA 0.070 44.964 45.100 -0.343 0.000 0.806 576 G HN 0.279 nan 8.290 nan 0.000 0.447 577 Y N -0.750 119.571 120.300 0.034 0.000 2.699 577 Y HA 0.521 5.071 4.550 -0.000 0.000 0.326 577 Y C 1.558 177.449 175.900 -0.015 0.000 1.141 577 Y CA -0.961 57.146 58.100 0.011 0.000 1.246 577 Y CB 1.021 39.493 38.460 0.020 0.000 1.426 577 Y HN -0.167 nan 8.280 nan 0.000 0.559 578 L N 0.166 121.485 121.223 0.160 0.000 2.131 578 L HA -0.066 4.273 4.340 -0.000 0.000 0.206 578 L C 0.355 177.224 176.870 -0.001 0.000 1.087 578 L CA 0.760 55.626 54.840 0.043 0.000 0.767 578 L CB -0.388 41.699 42.059 0.047 0.000 0.917 578 L HN 0.662 nan 8.230 nan 0.000 0.441 579 D N 0.603 121.033 120.400 0.050 0.000 2.541 579 D HA -0.057 4.583 4.640 -0.000 0.000 0.231 579 D C 1.087 177.371 176.300 -0.026 0.000 1.163 579 D CA 0.100 54.114 54.000 0.024 0.000 1.077 579 D CB 0.782 41.621 40.800 0.065 0.000 1.110 579 D HN -0.053 nan 8.370 nan 0.000 0.499 580 V N 1.441 121.224 119.914 -0.217 0.000 2.591 580 V HA -0.111 4.009 4.120 -0.000 0.000 0.249 580 V C 1.505 177.442 176.094 -0.262 0.000 1.053 580 V CA 1.011 63.141 62.300 -0.284 0.000 1.068 580 V CB -0.513 31.046 31.823 -0.440 0.000 0.689 580 V HN 0.370 nan 8.190 nan 0.000 0.462 581 F N 0.377 120.336 119.950 0.015 0.000 2.146 581 F HA -0.135 4.392 4.527 -0.000 0.000 0.298 581 F C 2.560 178.364 175.800 0.007 0.000 1.096 581 F CA 1.753 59.755 58.000 0.004 0.000 1.275 581 F CB -1.105 37.897 39.000 0.003 0.000 1.008 581 F HN 0.078 nan 8.300 nan 0.000 0.480 582 T N -0.254 114.411 114.554 0.185 0.000 2.720 582 T HA -0.217 4.133 4.350 -0.000 0.000 0.268 582 T C 1.699 176.451 174.700 0.088 0.000 1.037 582 T CA 1.695 63.864 62.100 0.115 0.000 1.144 582 T CB -0.383 68.544 68.868 0.098 0.000 0.864 582 T HN 0.337 nan 8.240 nan 0.000 0.444 583 E N 0.677 120.924 120.200 0.079 0.000 2.153 583 E HA -0.159 4.191 4.350 -0.000 0.000 0.194 583 E C 2.322 178.841 176.600 -0.134 0.000 0.988 583 E CA 1.026 57.453 56.400 0.046 0.000 0.811 583 E CB -0.094 29.669 29.700 0.106 0.000 0.746 583 E HN 0.621 nan 8.360 nan 0.000 0.466 584 E N 0.670 120.848 120.200 -0.037 0.000 2.072 584 E HA -0.180 4.170 4.350 -0.000 0.000 0.190 584 E C 2.154 178.773 176.600 0.031 0.000 0.982 584 E CA 0.745 57.149 56.400 0.006 0.000 0.803 584 E CB 0.020 29.757 29.700 0.061 0.000 0.755 584 E HN 0.264 nan 8.360 nan 0.000 0.453 585 Q N 0.278 120.099 119.800 0.035 0.000 2.096 585 Q HA -0.156 4.184 4.340 -0.000 0.000 0.204 585 Q C 2.359 178.352 176.000 -0.012 0.000 0.982 585 Q CA 1.421 57.234 55.803 0.016 0.000 0.850 585 Q CB -0.033 28.721 28.738 0.026 0.000 0.901 585 Q HN 0.161 nan 8.270 nan 0.000 0.422 586 V N 0.486 120.399 119.914 -0.001 0.000 2.358 586 V HA -0.240 3.879 4.120 -0.000 0.000 0.246 586 V C 1.881 177.949 176.094 -0.042 0.000 1.047 586 V CA 1.782 64.102 62.300 0.032 0.000 1.035 586 V CB -0.623 31.324 31.823 0.208 0.000 0.658 586 V HN 0.338 nan 8.190 nan 0.000 0.452 587 F N 0.988 120.706 119.950 -0.385 0.000 2.134 587 F HA -0.204 4.323 4.527 -0.000 0.000 0.299 587 F C 2.515 178.179 175.800 -0.226 0.000 1.097 587 F CA 2.330 60.045 58.000 -0.475 0.000 1.264 587 F CB -0.034 38.518 39.000 -0.746 0.000 1.001 587 F HN 0.177 nan 8.300 nan 0.000 0.479 588 E N -0.528 119.508 120.200 -0.273 0.000 2.046 588 E HA -0.150 4.199 4.350 -0.000 0.000 0.190 588 E C 2.201 178.659 176.600 -0.237 0.000 0.982 588 E CA 1.340 57.574 56.400 -0.277 0.000 0.800 588 E CB -0.089 29.564 29.700 -0.079 0.000 0.756 588 E HN 0.393 nan 8.360 nan 0.000 0.449 589 S N -0.397 115.212 115.700 -0.152 0.000 2.388 589 S HA -0.096 4.374 4.470 -0.000 0.000 0.223 589 S C 1.930 176.455 174.600 -0.125 0.000 1.034 589 S CA 0.742 58.873 58.200 -0.115 0.000 0.963 589 S CB -0.021 63.136 63.200 -0.071 0.000 0.827 589 S HN 0.459 nan 8.310 nan 0.000 0.481 590 C N 0.780 120.008 119.300 -0.120 0.000 2.568 590 C HA 0.200 4.660 4.460 -0.000 0.000 0.284 590 C C 2.536 177.431 174.990 -0.158 0.000 1.338 590 C CA 0.254 59.210 59.018 -0.104 0.000 1.724 590 C CB -1.010 26.713 27.740 -0.028 0.000 2.131 590 C HN 0.350 nan 8.230 nan 0.000 0.513 591 V N 0.275 120.058 119.914 -0.218 0.000 2.407 591 V HA -0.115 4.005 4.120 -0.000 0.000 0.245 591 V C 2.503 178.386 176.094 -0.353 0.000 1.041 591 V CA 2.206 64.352 62.300 -0.257 0.000 1.040 591 V CB -0.740 30.931 31.823 -0.252 0.000 0.671 591 V HN 0.737 nan 8.190 nan 0.000 0.455 592 C N -0.653 118.342 119.300 -0.509 0.000 2.507 592 C HA 0.064 4.524 4.460 -0.000 0.000 0.280 592 C C 2.611 177.464 174.990 -0.228 0.000 1.345 592 C CA 0.397 59.178 59.018 -0.395 0.000 1.736 592 C CB -0.446 26.998 27.740 -0.492 0.000 2.060 592 C HN 0.530 nan 8.230 nan 0.000 0.498 593 K N 0.316 120.593 120.400 -0.205 0.000 2.159 593 K HA 0.114 4.434 4.320 -0.000 0.000 0.210 593 K C 1.803 178.333 176.600 -0.117 0.000 1.026 593 K CA 0.299 56.504 56.287 -0.137 0.000 0.959 593 K CB -0.583 31.846 32.500 -0.119 0.000 0.890 593 K HN 0.108 nan 8.250 nan 0.000 0.459 594 L N 1.386 122.537 121.223 -0.119 0.000 2.043 594 L HA -0.123 4.217 4.340 -0.000 0.000 0.212 594 L C 1.676 178.474 176.870 -0.121 0.000 1.075 594 L CA 1.886 56.662 54.840 -0.107 0.000 0.752 594 L CB -0.196 41.800 42.059 -0.106 0.000 0.891 594 L HN 0.226 nan 8.230 nan 0.000 0.432 595 M N -1.405 118.106 119.600 -0.148 0.000 2.493 595 M HA 0.195 4.674 4.480 -0.000 0.000 0.244 595 M C 1.828 178.061 176.300 -0.111 0.000 1.182 595 M CA 0.423 55.626 55.300 -0.162 0.000 0.981 595 M CB -0.072 32.397 32.600 -0.218 0.000 1.551 595 M HN 0.322 nan 8.290 nan 0.000 0.476 596 A N 1.564 124.325 122.820 -0.098 0.000 1.997 596 A HA -0.166 4.154 4.320 -0.000 0.000 0.221 596 A C 1.667 179.227 177.584 -0.041 0.000 1.172 596 A CA 1.700 53.692 52.037 -0.074 0.000 0.645 596 A CB -0.398 18.561 19.000 -0.068 0.000 0.813 596 A HN 0.546 nan 8.150 nan 0.000 0.454 597 N N -0.525 118.155 118.700 -0.034 0.000 2.214 597 N HA 0.087 4.827 4.740 -0.000 0.000 0.214 597 N C -0.550 174.969 175.510 0.014 0.000 1.132 597 N CA 0.143 53.189 53.050 -0.007 0.000 0.856 597 N CB 0.529 39.012 38.487 -0.006 0.000 1.020 597 N HN 0.294 nan 8.380 nan 0.000 0.509 598 K N 1.053 121.458 120.400 0.007 0.000 2.110 598 K HA 0.317 4.637 4.320 -0.000 0.000 0.263 598 K C 0.077 176.737 176.600 0.100 0.000 0.975 598 K CA -0.288 56.041 56.287 0.069 0.000 0.895 598 K CB 1.124 33.632 32.500 0.013 0.000 1.060 598 K HN -0.161 nan 8.250 nan 0.000 0.448 599 T N 4.251 118.896 114.554 0.151 0.000 2.737 599 T HA 0.232 4.582 4.350 -0.000 0.000 0.296 599 T C 0.305 175.116 174.700 0.185 0.000 0.922 599 T CA -0.424 61.754 62.100 0.130 0.000 1.079 599 T CB 0.082 69.010 68.868 0.101 0.000 0.892 599 T HN 0.435 nan 8.240 nan 0.000 0.514 600 R N 2.695 123.283 120.500 0.148 0.000 2.725 600 R HA 0.671 5.011 4.340 -0.000 0.000 0.277 600 R C -1.649 174.739 176.300 0.146 0.000 0.987 600 R CA -0.998 55.207 56.100 0.175 0.000 0.901 600 R CB 1.512 31.896 30.300 0.140 0.000 1.207 600 R HN 0.456 nan 8.270 nan 0.000 0.463 601 I N 3.035 123.699 120.570 0.156 0.000 2.410 601 I HA 0.280 4.450 4.170 -0.000 0.000 0.286 601 I C -0.988 175.233 176.117 0.173 0.000 1.009 601 I CA -1.178 60.213 61.300 0.151 0.000 1.111 601 I CB 1.993 40.065 38.000 0.120 0.000 1.262 601 I HN 0.448 nan 8.210 nan 0.000 0.443 602 L N 8.455 129.793 121.223 0.192 0.000 2.305 602 L HA 0.526 4.866 4.340 -0.000 0.000 0.284 602 L C -0.614 176.383 176.870 0.212 0.000 1.013 602 L CA -0.381 54.587 54.840 0.213 0.000 0.819 602 L CB 1.570 43.797 42.059 0.281 0.000 1.227 602 L HN 0.285 nan 8.230 nan 0.000 0.417 603 V N 4.757 124.782 119.914 0.184 0.000 2.488 603 V HA 0.591 4.711 4.120 -0.000 0.000 0.277 603 V C 0.416 176.623 176.094 0.188 0.000 1.046 603 V CA 0.033 62.438 62.300 0.175 0.000 0.986 603 V CB 0.930 32.844 31.823 0.152 0.000 0.989 603 V HN 0.924 nan 8.190 nan 0.000 0.475 604 T N 2.251 116.924 114.554 0.199 0.000 2.853 604 T HA 0.403 4.753 4.350 -0.000 0.000 0.311 604 T C 0.191 174.976 174.700 0.143 0.000 1.307 604 T CA 0.147 62.374 62.100 0.211 0.000 1.019 604 T CB 1.935 71.013 68.868 0.351 0.000 1.264 604 T HN 0.754 nan 8.240 nan 0.000 0.497 605 S N 1.436 117.187 115.700 0.084 0.000 2.749 605 S HA 0.424 4.894 4.470 -0.000 0.000 0.246 605 S C -0.039 174.603 174.600 0.071 0.000 1.023 605 S CA -0.611 57.647 58.200 0.095 0.000 1.012 605 S CB -0.179 63.065 63.200 0.072 0.000 0.942 605 S HN 0.589 nan 8.310 nan 0.000 0.531 606 K N 1.032 121.363 120.400 -0.116 0.000 2.159 606 K HA 0.441 4.761 4.320 -0.000 0.000 0.266 606 K C 0.529 177.037 176.600 -0.153 0.000 0.975 606 K CA -0.821 55.319 56.287 -0.245 0.000 0.865 606 K CB 1.004 33.040 32.500 -0.774 0.000 1.087 606 K HN 0.041 nan 8.250 nan 0.000 0.446 607 M N 1.344 120.950 119.600 0.010 0.000 2.254 607 M HA -0.105 4.375 4.480 -0.000 0.000 0.265 607 M C 1.840 178.149 176.300 0.016 0.000 1.066 607 M CA 1.488 56.824 55.300 0.059 0.000 1.123 607 M CB -0.752 31.874 32.600 0.043 0.000 1.388 607 M HN 0.670 nan 8.290 nan 0.000 0.425 608 E N 0.451 120.592 120.200 -0.098 0.000 2.130 608 E HA -0.205 4.145 4.350 -0.000 0.000 0.196 608 E C 1.677 178.252 176.600 -0.043 0.000 0.998 608 E CA 1.787 58.130 56.400 -0.095 0.000 0.806 608 E CB -0.318 29.314 29.700 -0.115 0.000 0.738 608 E HN 0.669 nan 8.360 nan 0.000 0.459 609 H N -1.233 117.646 119.070 -0.317 0.000 2.462 609 H HA -0.018 4.538 4.556 -0.000 0.000 0.292 609 H C 1.658 177.016 175.328 0.050 0.000 1.049 609 H CA 0.513 56.391 56.048 -0.283 0.000 1.334 609 H CB 0.258 29.808 29.762 -0.353 0.000 1.404 609 H HN 0.140 nan 8.280 nan 0.000 0.544 610 L N 0.767 122.112 121.223 0.203 0.000 2.109 610 L HA -0.114 4.226 4.340 -0.000 0.000 0.207 610 L C 2.624 179.643 176.870 0.248 0.000 1.086 610 L CA 1.347 56.366 54.840 0.299 0.000 0.760 610 L CB -0.310 41.986 42.059 0.394 0.000 0.910 610 L HN 0.238 nan 8.230 nan 0.000 0.437 611 R N -0.629 119.810 120.500 -0.101 0.000 2.090 611 R HA -0.084 4.256 4.340 -0.000 0.000 0.228 611 R C 1.736 177.868 176.300 -0.281 0.000 1.110 611 R CA 1.104 56.748 56.100 -0.762 0.000 0.973 611 R CB -0.186 29.587 30.300 -0.880 0.000 0.869 611 R HN 0.073 nan 8.270 nan 0.000 0.440 612 K N 0.610 120.999 120.400 -0.018 0.000 2.459 612 K HA 0.202 4.522 4.320 -0.000 0.000 0.193 612 K C 0.393 177.069 176.600 0.127 0.000 1.030 612 K CA 0.556 56.898 56.287 0.090 0.000 1.026 612 K CB 0.649 33.311 32.500 0.270 0.000 0.809 612 K HN 0.309 nan 8.250 nan 0.000 0.504 613 A N 1.528 124.442 122.820 0.158 0.000 2.351 613 A HA 0.104 4.424 4.320 -0.000 0.000 0.257 613 A C 0.629 178.289 177.584 0.126 0.000 1.087 613 A CA -0.306 51.833 52.037 0.169 0.000 0.798 613 A CB 0.434 19.561 19.000 0.212 0.000 1.033 613 A HN 0.071 nan 8.150 nan 0.000 0.488 614 D N 0.216 120.679 120.400 0.106 0.000 2.213 614 D HA 0.057 4.697 4.640 -0.000 0.000 0.205 614 D C 0.137 176.478 176.300 0.068 0.000 0.961 614 D CA 1.352 55.399 54.000 0.079 0.000 0.853 614 D CB 0.267 41.105 40.800 0.065 0.000 0.967 614 D HN 0.497 nan 8.370 nan 0.000 0.496 615 K N -0.309 120.139 120.400 0.080 0.000 2.512 615 K HA 0.580 4.900 4.320 -0.000 0.000 0.263 615 K C -1.053 175.599 176.600 0.086 0.000 0.966 615 K CA -0.499 55.798 56.287 0.017 0.000 0.851 615 K CB 3.053 35.543 32.500 -0.017 0.000 1.395 615 K HN -0.200 nan 8.250 nan 0.000 0.440 616 I N 2.317 122.904 120.570 0.030 0.000 2.533 616 I HA 0.358 4.528 4.170 -0.000 0.000 0.290 616 I C -1.147 175.076 176.117 0.177 0.000 1.056 616 I CA -0.828 60.573 61.300 0.169 0.000 1.057 616 I CB 1.656 39.834 38.000 0.297 0.000 1.240 616 I HN 0.295 nan 8.210 nan 0.000 0.423 617 L N 6.896 128.269 121.223 0.250 0.000 2.313 617 L HA 0.610 4.950 4.340 -0.000 0.000 0.283 617 L C -0.881 176.124 176.870 0.225 0.000 1.013 617 L CA -0.687 54.307 54.840 0.256 0.000 0.816 617 L CB 1.742 43.930 42.059 0.214 0.000 1.236 617 L HN 0.527 nan 8.230 nan 0.000 0.419 618 I N 5.210 125.925 120.570 0.241 0.000 2.382 618 I HA 0.276 4.446 4.170 -0.000 0.000 0.286 618 I C -0.796 175.447 176.117 0.210 0.000 1.002 618 I CA -0.730 60.684 61.300 0.191 0.000 1.135 618 I CB 1.823 39.892 38.000 0.115 0.000 1.288 618 I HN 0.308 nan 8.210 nan 0.000 0.448 619 L N 6.032 127.361 121.223 0.176 0.000 2.334 619 L HA 0.535 4.875 4.340 -0.000 0.000 0.275 619 L C -0.583 176.434 176.870 0.246 0.000 1.036 619 L CA -0.481 54.471 54.840 0.187 0.000 0.807 619 L CB 1.035 43.178 42.059 0.140 0.000 1.231 619 L HN 0.484 nan 8.230 nan 0.000 0.438 620 H N 1.783 120.928 119.070 0.126 0.000 3.083 620 H HA 0.289 4.845 4.556 -0.000 0.000 0.339 620 H C -0.471 174.928 175.328 0.120 0.000 1.020 620 H CA -0.563 55.554 56.048 0.115 0.000 1.360 620 H CB 0.800 30.634 29.762 0.120 0.000 1.811 620 H HN 0.514 nan 8.280 nan 0.000 0.493 621 Q N 3.529 123.131 119.800 -0.329 0.000 2.434 621 Q HA -0.186 4.154 4.340 -0.000 0.000 0.299 621 Q C 1.063 177.050 176.000 -0.021 0.000 1.286 621 Q CA 1.980 57.661 55.803 -0.203 0.000 0.872 621 Q CB -1.463 27.091 28.738 -0.307 0.000 1.193 621 Q HN 1.356 nan 8.270 nan 0.000 0.466 622 G N -2.241 106.577 108.800 0.030 0.000 2.176 622 G HA2 -0.294 3.665 3.960 -0.000 0.000 0.253 622 G HA3 -0.294 3.665 3.960 -0.000 0.000 0.253 622 G C 0.048 174.971 174.900 0.038 0.000 0.979 622 G CA 0.558 45.686 45.100 0.047 0.000 0.641 622 G HN 1.340 nan 8.290 nan 0.000 0.530 623 S N -1.340 114.399 115.700 0.065 0.000 2.632 623 S HA 0.767 5.236 4.470 -0.000 0.000 0.289 623 S C -0.131 174.536 174.600 0.113 0.000 1.115 623 S CA 0.312 58.553 58.200 0.069 0.000 0.889 623 S CB 2.013 65.257 63.200 0.074 0.000 1.116 623 S HN 1.352 nan 8.310 nan 0.000 0.486 624 S N 0.873 116.623 115.700 0.084 0.000 2.416 624 S HA 0.173 4.643 4.470 -0.000 0.000 0.302 624 S C 0.508 175.203 174.600 0.158 0.000 1.120 624 S CA -0.608 57.656 58.200 0.107 0.000 1.067 624 S CB -0.834 62.386 63.200 0.032 0.000 1.057 624 S HN 0.744 nan 8.310 nan 0.000 0.518 625 Y N 5.799 126.164 120.300 0.107 0.000 2.224 625 Y HA 0.175 4.725 4.550 -0.000 0.000 0.289 625 Y C 0.097 176.091 175.900 0.157 0.000 1.146 625 Y CA 1.151 59.318 58.100 0.111 0.000 1.182 625 Y CB 0.198 38.703 38.460 0.075 0.000 0.983 625 Y HN 0.718 nan 8.280 nan 0.000 0.524 626 F N -0.430 119.568 119.950 0.080 0.000 2.672 626 F HA 0.370 4.897 4.527 -0.000 0.000 0.311 626 F C -2.237 173.635 175.800 0.120 0.000 1.113 626 F CA -1.402 56.600 58.000 0.004 0.000 0.996 626 F CB 0.888 39.861 39.000 -0.045 0.000 1.286 626 F HN -0.214 nan 8.300 nan 0.000 0.441 627 Y N 4.596 124.218 120.300 -1.131 0.000 2.433 627 Y HA 0.788 5.338 4.550 -0.000 0.000 0.337 627 Y C -0.522 174.653 175.900 -1.207 0.000 1.026 627 Y CA -0.079 57.471 58.100 -0.917 0.000 1.037 627 Y CB 2.017 40.245 38.460 -0.388 0.000 1.245 627 Y HN 1.092 nan 8.280 nan 0.000 0.443 628 G N 1.998 109.894 108.800 -1.507 0.000 2.345 628 G HA2 0.337 4.297 3.960 -0.000 0.000 0.285 628 G HA3 0.337 4.297 3.960 -0.000 0.000 0.285 628 G C -0.850 173.877 174.900 -0.289 0.000 1.297 628 G CA -0.345 44.246 45.100 -0.848 0.000 0.875 628 G HN 0.947 nan 8.290 nan 0.000 0.506 629 T N -1.905 112.641 114.554 -0.013 0.000 2.810 629 T HA 0.513 4.863 4.350 -0.000 0.000 0.277 629 T C 1.250 176.097 174.700 0.245 0.000 0.973 629 T CA 0.510 62.674 62.100 0.106 0.000 0.949 629 T CB 1.149 70.070 68.868 0.088 0.000 1.075 629 T HN 0.969 nan 8.240 nan 0.000 0.537 630 F N 0.321 120.329 119.950 0.096 0.000 2.146 630 F HA 0.006 4.533 4.527 -0.000 0.000 0.298 630 F C 2.851 178.672 175.800 0.035 0.000 1.096 630 F CA 1.840 59.884 58.000 0.073 0.000 1.275 630 F CB -0.631 38.405 39.000 0.060 0.000 1.008 630 F HN 0.615 nan 8.300 nan 0.000 0.480 631 S N -0.028 115.789 115.700 0.196 0.000 2.356 631 S HA -0.243 4.227 4.470 -0.000 0.000 0.223 631 S C 1.970 176.559 174.600 -0.019 0.000 1.032 631 S CA 1.707 59.957 58.200 0.083 0.000 1.005 631 S CB -0.427 62.839 63.200 0.111 0.000 0.867 631 S HN 0.541 nan 8.310 nan 0.000 0.449 632 E N 0.058 120.290 120.200 0.053 0.000 2.219 632 E HA -0.184 4.166 4.350 -0.000 0.000 0.198 632 E C 1.903 178.465 176.600 -0.065 0.000 0.998 632 E CA 1.185 57.644 56.400 0.099 0.000 0.818 632 E CB -0.169 29.687 29.700 0.260 0.000 0.741 632 E HN 0.391 nan 8.360 nan 0.000 0.477 633 L N 0.692 121.713 121.223 -0.335 0.000 2.072 633 L HA -0.151 4.189 4.340 -0.000 0.000 0.205 633 L C 1.960 178.485 176.870 -0.575 0.000 1.079 633 L CA 1.675 55.962 54.840 -0.922 0.000 0.752 633 L CB -0.180 41.326 42.059 -0.921 0.000 0.906 633 L HN 0.012 nan 8.230 nan 0.000 0.436 634 Q N -1.123 118.402 119.800 -0.459 0.000 2.124 634 Q HA -0.181 4.158 4.340 -0.000 0.000 0.202 634 Q C 2.405 178.284 176.000 -0.202 0.000 0.977 634 Q CA 1.835 57.452 55.803 -0.310 0.000 0.850 634 Q CB -0.186 28.404 28.738 -0.247 0.000 0.901 634 Q HN 0.653 nan 8.270 nan 0.000 0.429 635 S N 0.072 115.674 115.700 -0.164 0.000 2.348 635 S HA 0.001 4.471 4.470 -0.000 0.000 0.219 635 S C 1.736 176.273 174.600 -0.104 0.000 1.033 635 S CA 0.570 58.709 58.200 -0.102 0.000 0.974 635 S CB -0.008 63.159 63.200 -0.055 0.000 0.868 635 S HN 0.316 nan 8.310 nan 0.000 0.459 636 L N 0.405 121.559 121.223 -0.115 0.000 2.509 636 L HA 0.319 4.659 4.340 -0.000 0.000 0.222 636 L C 0.745 177.530 176.870 -0.142 0.000 1.123 636 L CA 0.242 55.035 54.840 -0.078 0.000 0.856 636 L CB -0.007 42.078 42.059 0.044 0.000 0.985 636 L HN 0.123 nan 8.230 nan 0.000 0.456 637 R N 0.119 120.480 120.500 -0.231 0.000 2.674 637 R HA 0.209 4.549 4.340 -0.000 0.000 0.270 637 R C -2.001 174.208 176.300 -0.151 0.000 1.492 637 R CA -1.165 54.817 56.100 -0.196 0.000 1.624 637 R CB 0.431 30.569 30.300 -0.270 0.000 1.307 637 R HN -0.035 nan 8.270 nan 0.000 0.683 638 P HA -0.102 nan 4.420 nan 0.000 0.221 638 P C 0.329 177.492 177.300 -0.228 0.000 1.150 638 P CA 0.995 63.991 63.100 -0.172 0.000 0.800 638 P CB 0.523 32.135 31.700 -0.148 0.000 0.787 639 D N -0.717 119.468 120.400 -0.358 0.000 2.123 639 D HA -0.107 4.533 4.640 -0.000 0.000 0.200 639 D C 1.822 177.782 176.300 -0.567 0.000 0.976 639 D CA 0.762 54.320 54.000 -0.736 0.000 0.831 639 D CB -1.051 38.827 40.800 -1.536 0.000 0.974 639 D HN 0.124 nan 8.370 nan 0.000 0.469 640 F N 2.019 121.736 119.950 -0.388 0.000 2.075 640 F HA -0.230 4.297 4.527 -0.000 0.000 0.297 640 F C 2.419 178.127 175.800 -0.153 0.000 1.113 640 F CA 1.570 59.503 58.000 -0.110 0.000 1.218 640 F CB -0.210 38.787 39.000 -0.004 0.000 0.984 640 F HN -0.165 nan 8.300 nan 0.000 0.472 641 S N -0.414 115.290 115.700 0.007 0.000 2.356 641 S HA -0.252 4.218 4.470 -0.000 0.000 0.223 641 S C 2.234 176.716 174.600 -0.197 0.000 1.032 641 S CA 1.386 59.519 58.200 -0.112 0.000 1.005 641 S CB -0.898 62.218 63.200 -0.140 0.000 0.867 641 S HN 0.585 nan 8.310 nan 0.000 0.449 642 S N 1.861 117.453 115.700 -0.181 0.000 2.359 642 S HA -0.236 4.234 4.470 -0.000 0.000 0.224 642 S C 1.908 176.400 174.600 -0.180 0.000 1.035 642 S CA 1.935 60.039 58.200 -0.161 0.000 1.018 642 S CB -0.357 62.753 63.200 -0.150 0.000 0.876 642 S HN 0.385 nan 8.310 nan 0.000 0.448 643 K N 0.648 120.931 120.400 -0.196 0.000 2.026 643 K HA 0.088 4.407 4.320 -0.000 0.000 0.208 643 K C 1.997 178.460 176.600 -0.228 0.000 1.048 643 K CA 1.696 57.875 56.287 -0.180 0.000 0.929 643 K CB -0.742 31.714 32.500 -0.074 0.000 0.713 643 K HN 0.455 nan 8.250 nan 0.000 0.439 644 L N -0.150 120.865 121.223 -0.347 0.000 2.127 644 L HA 0.029 4.369 4.340 -0.000 0.000 0.203 644 L C 1.978 178.691 176.870 -0.261 0.000 1.080 644 L CA 0.679 55.274 54.840 -0.409 0.000 0.768 644 L CB -0.288 41.308 42.059 -0.773 0.000 0.924 644 L HN 0.172 nan 8.230 nan 0.000 0.444 645 M N -0.603 118.880 119.600 -0.195 0.000 2.630 645 M HA 0.043 4.523 4.480 -0.000 0.000 0.254 645 M C 2.113 178.374 176.300 -0.067 0.000 1.092 645 M CA 0.698 55.950 55.300 -0.081 0.000 1.087 645 M CB -1.830 30.751 32.600 -0.032 0.000 1.453 645 M HN 0.220 nan 8.290 nan 0.000 0.509 646 G N -1.155 107.567 108.800 -0.130 0.000 2.448 646 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.218 646 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.218 646 G C 0.445 175.240 174.900 -0.174 0.000 1.135 646 G CA 0.017 45.007 45.100 -0.183 0.000 0.784 646 G HN 0.320 nan 8.290 nan 0.000 0.543 647 Y N 0.656 120.930 120.300 -0.044 0.000 2.296 647 Y HA 0.174 4.724 4.550 -0.000 0.000 0.343 647 Y C 1.508 177.409 175.900 0.001 0.000 1.292 647 Y CA -0.252 57.861 58.100 0.022 0.000 1.490 647 Y CB 0.711 39.212 38.460 0.068 0.000 1.359 647 Y HN -0.048 nan 8.280 nan 0.000 0.599 648 D N -0.440 120.082 120.400 0.204 0.000 2.202 648 D HA -0.030 4.610 4.640 -0.000 0.000 0.214 648 D C 0.620 176.952 176.300 0.052 0.000 0.967 648 D CA 1.569 55.631 54.000 0.104 0.000 0.871 648 D CB -0.131 40.732 40.800 0.106 0.000 1.020 648 D HN 0.574 nan 8.370 nan 0.000 0.474 649 T N -1.380 113.175 114.554 0.001 0.000 3.585 649 T HA 0.205 4.555 4.350 -0.000 0.000 0.252 649 T C 0.617 175.016 174.700 -0.501 0.000 1.382 649 T CA -0.707 61.316 62.100 -0.128 0.000 1.584 649 T CB -0.623 68.213 68.868 -0.053 0.000 0.892 649 T HN -0.114 nan 8.240 nan 0.000 0.671 650 F N 2.610 122.139 119.950 -0.702 0.000 2.134 650 F HA -0.026 4.501 4.527 -0.000 0.000 0.299 650 F C 1.409 176.689 175.800 -0.867 0.000 1.097 650 F CA 1.481 58.759 58.000 -1.204 0.000 1.264 650 F CB -0.036 38.580 39.000 -0.640 0.000 1.001 650 F HN 0.295 nan 8.300 nan 0.000 0.479 651 D N -0.059 120.097 120.400 -0.406 0.000 2.351 651 D HA -0.144 4.496 4.640 -0.000 0.000 0.216 651 D C 1.678 177.740 176.300 -0.396 0.000 0.968 651 D CA 1.004 54.780 54.000 -0.373 0.000 0.899 651 D CB -0.277 40.393 40.800 -0.216 0.000 0.907 651 D HN 0.534 nan 8.370 nan 0.000 0.514 652 Q N -0.922 118.635 119.800 -0.405 0.000 2.282 652 Q HA 0.146 4.486 4.340 -0.000 0.000 0.206 652 Q C 0.216 176.137 176.000 -0.131 0.000 0.878 652 Q CA -0.270 55.372 55.803 -0.269 0.000 0.944 652 Q CB 0.507 29.128 28.738 -0.194 0.000 1.100 652 Q HN 0.306 nan 8.270 nan 0.000 0.509 653 F N 1.571 121.311 119.950 -0.350 0.000 2.485 653 F HA 0.020 4.547 4.527 -0.000 0.000 0.327 653 F C 1.629 177.242 175.800 -0.311 0.000 1.203 653 F CA -0.697 57.096 58.000 -0.344 0.000 1.295 653 F CB 0.505 39.211 39.000 -0.489 0.000 1.191 653 F HN -0.012 nan 8.300 nan 0.000 0.588 654 T N -1.614 112.919 114.554 -0.034 0.000 2.855 654 T HA -0.056 4.294 4.350 -0.000 0.000 0.314 654 T C 0.928 175.555 174.700 -0.122 0.000 1.077 654 T CA -0.688 61.359 62.100 -0.088 0.000 1.095 654 T CB 1.204 70.023 68.868 -0.082 0.000 0.987 654 T HN 0.686 nan 8.240 nan 0.000 0.546 655 E N 0.417 120.539 120.200 -0.130 0.000 2.204 655 E HA -0.195 4.155 4.350 -0.000 0.000 0.195 655 E C 1.797 178.341 176.600 -0.094 0.000 0.990 655 E CA 1.401 57.722 56.400 -0.131 0.000 0.821 655 E CB -0.064 29.546 29.700 -0.151 0.000 0.750 655 E HN 0.952 nan 8.360 nan 0.000 0.477 656 E N 0.179 120.330 120.200 -0.082 0.000 2.047 656 E HA -0.215 4.135 4.350 -0.000 0.000 0.191 656 E C 2.228 178.795 176.600 -0.054 0.000 0.987 656 E CA 0.962 57.329 56.400 -0.055 0.000 0.799 656 E CB -0.038 29.632 29.700 -0.050 0.000 0.752 656 E HN -0.045 nan 8.360 nan 0.000 0.449 657 R N 0.904 121.353 120.500 -0.086 0.000 2.081 657 R HA -0.064 4.276 4.340 -0.000 0.000 0.235 657 R C 2.306 178.572 176.300 -0.056 0.000 1.131 657 R CA 1.665 57.705 56.100 -0.100 0.000 0.960 657 R CB -0.207 29.971 30.300 -0.203 0.000 0.856 657 R HN 0.118 nan 8.270 nan 0.000 0.436 658 R N -0.634 119.786 120.500 -0.134 0.000 2.091 658 R HA -0.044 4.296 4.340 -0.000 0.000 0.238 658 R C 2.344 178.700 176.300 0.094 0.000 1.136 658 R CA 1.799 57.773 56.100 -0.210 0.000 0.959 658 R CB -0.346 29.696 30.300 -0.431 0.000 0.856 658 R HN 0.185 nan 8.270 nan 0.000 0.437 659 S N 0.246 115.971 115.700 0.042 0.000 2.406 659 S HA -0.039 4.430 4.470 -0.000 0.000 0.228 659 S C 1.973 176.624 174.600 0.085 0.000 1.020 659 S CA 0.886 59.136 58.200 0.082 0.000 0.965 659 S CB 0.079 63.310 63.200 0.052 0.000 0.798 659 S HN 0.255 nan 8.310 nan 0.000 0.488 660 S N 1.644 117.378 115.700 0.056 0.000 2.368 660 S HA 0.030 4.500 4.470 -0.000 0.000 0.225 660 S C 1.751 176.395 174.600 0.074 0.000 1.030 660 S CA 0.941 59.172 58.200 0.051 0.000 0.999 660 S CB -0.311 62.901 63.200 0.019 0.000 0.844 660 S HN 0.432 nan 8.310 nan 0.000 0.459 661 I N 1.104 121.744 120.570 0.116 0.000 2.252 661 I HA -0.167 4.003 4.170 -0.000 0.000 0.245 661 I C 2.056 178.234 176.117 0.102 0.000 1.102 661 I CA 1.022 62.411 61.300 0.148 0.000 1.385 661 I CB -0.339 37.830 38.000 0.282 0.000 1.064 661 I HN 0.227 nan 8.210 nan 0.000 0.414 662 L N 0.024 121.329 121.223 0.137 0.000 2.046 662 L HA -0.212 4.128 4.340 -0.000 0.000 0.208 662 L C 2.642 179.554 176.870 0.071 0.000 1.077 662 L CA 1.609 56.512 54.840 0.105 0.000 0.747 662 L CB -0.805 41.362 42.059 0.181 0.000 0.896 662 L HN 0.245 nan 8.230 nan 0.000 0.432 663 T N -0.970 113.631 114.554 0.079 0.000 2.674 663 T HA -0.221 4.129 4.350 -0.000 0.000 0.265 663 T C 1.758 176.465 174.700 0.012 0.000 1.039 663 T CA 1.446 63.587 62.100 0.068 0.000 1.150 663 T CB -0.177 68.748 68.868 0.096 0.000 0.864 663 T HN 0.336 nan 8.240 nan 0.000 0.427 664 E N 0.186 120.394 120.200 0.013 0.000 2.153 664 E HA -0.090 4.260 4.350 -0.000 0.000 0.194 664 E C 2.280 178.831 176.600 -0.082 0.000 0.988 664 E CA 1.185 57.572 56.400 -0.022 0.000 0.811 664 E CB -0.022 29.677 29.700 -0.002 0.000 0.746 664 E HN 0.391 nan 8.360 nan 0.000 0.466 665 T N 0.625 115.141 114.554 -0.063 0.000 2.896 665 T HA -0.046 4.304 4.350 -0.000 0.000 0.263 665 T C 1.473 176.130 174.700 -0.071 0.000 1.050 665 T CA 0.339 62.396 62.100 -0.072 0.000 1.140 665 T CB 0.042 68.880 68.868 -0.050 0.000 0.877 665 T HN 0.008 nan 8.240 nan 0.000 0.457 666 L N 1.109 122.246 121.223 -0.143 0.000 2.291 666 L HA 0.186 4.526 4.340 -0.000 0.000 0.214 666 L C 2.332 178.934 176.870 -0.447 0.000 1.120 666 L CA 1.265 55.868 54.840 -0.394 0.000 0.799 666 L CB -0.761 40.925 42.059 -0.621 0.000 0.925 666 L HN 0.135 nan 8.230 nan 0.000 0.446 667 R N -1.207 119.128 120.500 -0.276 0.000 2.075 667 R HA -0.034 4.305 4.340 -0.000 0.000 0.226 667 R C 2.303 178.524 176.300 -0.131 0.000 1.114 667 R CA 0.745 56.773 56.100 -0.121 0.000 0.972 667 R CB -0.037 30.245 30.300 -0.030 0.000 0.869 667 R HN 0.275 nan 8.270 nan 0.000 0.437 668 R N 0.053 120.382 120.500 -0.286 0.000 2.088 668 R HA -0.095 4.245 4.340 -0.000 0.000 0.232 668 R C 0.256 176.324 176.300 -0.386 0.000 1.136 668 R CA 1.220 57.026 56.100 -0.491 0.000 0.926 668 R CB -0.266 29.421 30.300 -1.023 0.000 0.837 668 R HN 0.030 nan 8.270 nan 0.000 0.429 669 F N 1.711 121.711 119.950 0.084 0.000 2.515 669 F HA 0.238 4.764 4.527 -0.000 0.000 0.353 669 F C 0.321 176.255 175.800 0.224 0.000 1.213 669 F CA -0.054 58.036 58.000 0.149 0.000 1.194 669 F CB 0.044 39.166 39.000 0.202 0.000 1.488 669 F HN 0.194 nan 8.300 nan 0.000 0.619 670 S N 0.000 115.862 115.700 0.271 0.000 2.498 670 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 670 S CA 0.000 58.337 58.200 0.228 0.000 1.107 670 S CB 0.000 63.395 63.200 0.325 0.000 0.593 670 S HN 0.000 nan 8.310 nan 0.000 0.517