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 1dpc_1_A DATA FIRST_RESID 395 DATA SEQUENCE IPPIPPVDFA KYGEIEEVPM TRLMQIGATN LHRSWLNVPH VTQFESADIT DATA SEQUENCE ELEAFRVAQK AVAEKAGVKL TVLPLLLKAC AYLLKELPDF NSSLAPSGQA DATA SEQUENCE LIRKKYVHIG FAVDTPDGLL VPVIRNVDQK SLLQLAAEAA ELAEKARSKK DATA SEQUENCE LGADAMQGAC FTISSLGHIG GTAFTPIVNA PEVAILGVSK ASMQPVWDGK DATA SEQUENCE AFQPRLMLPL SLSYDHRVID GAAAARFTKR LGDLLADIRA ILL 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 395 I HA 0.000 nan 4.170 nan 0.000 0.288 395 I C 0.000 176.150 176.117 0.055 0.000 1.063 395 I CA 0.000 61.331 61.300 0.051 0.000 1.566 395 I CB 0.000 38.047 38.000 0.078 0.000 1.214 396 P HA 0.366 nan 4.420 nan 0.000 0.265 396 P C -2.415 174.916 177.300 0.052 0.000 1.193 396 P CA -0.335 62.792 63.100 0.044 0.000 0.765 396 P CB -0.065 31.658 31.700 0.040 0.000 0.823 397 P HA 0.234 nan 4.420 nan 0.000 0.279 397 P C -0.557 176.766 177.300 0.038 0.000 1.252 397 P CA -0.403 62.724 63.100 0.044 0.000 0.811 397 P CB 0.856 32.578 31.700 0.037 0.000 1.035 398 I N 2.221 122.814 120.570 0.038 0.000 2.471 398 I HA 0.164 4.334 4.170 0.001 0.000 0.286 398 I C -1.771 174.363 176.117 0.028 0.000 1.079 398 I CA -2.255 59.066 61.300 0.035 0.000 1.398 398 I CB -0.655 37.369 38.000 0.040 0.000 1.403 398 I HN 0.227 nan 8.210 nan 0.000 0.530 399 P HA 0.078 nan 4.420 nan 0.000 0.262 399 P C -2.206 175.088 177.300 -0.010 0.000 1.182 399 P CA -0.464 62.639 63.100 0.004 0.000 0.761 399 P CB -0.269 31.432 31.700 0.002 0.000 0.795 400 P HA 0.138 nan 4.420 nan 0.000 0.275 400 P C -1.071 176.128 177.300 -0.168 0.000 1.228 400 P CA 0.044 63.099 63.100 -0.074 0.000 0.786 400 P CB 0.848 32.516 31.700 -0.054 0.000 0.927 401 V N 2.208 121.897 119.914 -0.375 0.000 2.735 401 V HA 0.189 4.310 4.120 0.001 0.000 0.310 401 V C 0.262 175.922 176.094 -0.724 0.000 1.061 401 V CA -0.543 61.422 62.300 -0.558 0.000 0.913 401 V CB 2.025 33.388 31.823 -0.767 0.000 1.005 401 V HN 0.601 nan 8.190 nan 0.000 0.428 402 D N 3.005 123.157 120.400 -0.413 0.000 2.483 402 D HA 0.159 4.799 4.640 0.001 0.000 0.220 402 D C 0.599 176.749 176.300 -0.250 0.000 1.173 402 D CA -0.158 53.669 54.000 -0.289 0.000 0.964 402 D CB 0.425 41.111 40.800 -0.189 0.000 1.046 402 D HN 0.422 nan 8.370 nan 0.000 0.517 403 F N 1.947 121.940 119.950 0.072 0.000 2.307 403 F HA -0.132 4.396 4.527 0.002 0.000 0.301 403 F C 2.549 178.407 175.800 0.097 0.000 1.076 403 F CA 0.650 58.738 58.000 0.147 0.000 1.383 403 F CB -0.527 38.533 39.000 0.101 0.000 1.055 403 F HN 0.448 nan 8.300 nan 0.000 0.526 404 A N -0.291 122.613 122.820 0.141 0.000 2.209 404 A HA -0.109 4.212 4.320 0.001 0.000 0.212 404 A C 2.147 179.688 177.584 -0.071 0.000 1.158 404 A CA 0.707 52.777 52.037 0.054 0.000 0.742 404 A CB -0.609 18.406 19.000 0.025 0.000 0.790 404 A HN 0.333 nan 8.150 nan 0.000 0.472 405 K N -1.241 118.999 120.400 -0.267 0.000 2.209 405 K HA -0.131 4.190 4.320 0.001 0.000 0.204 405 K C 0.783 177.097 176.600 -0.476 0.000 1.048 405 K CA 1.408 57.409 56.287 -0.477 0.000 0.940 405 K CB -0.230 31.772 32.500 -0.829 0.000 0.729 405 K HN 0.689 nan 8.250 nan 0.000 0.451 406 Y N -0.312 120.019 120.300 0.051 0.000 2.462 406 Y HA 0.233 4.784 4.550 0.002 0.000 0.261 406 Y C 1.139 177.065 175.900 0.044 0.000 1.146 406 Y CA 0.047 58.178 58.100 0.052 0.000 1.283 406 Y CB 0.992 39.499 38.460 0.079 0.000 1.090 406 Y HN 0.081 nan 8.280 nan 0.000 0.526 407 G N -0.859 108.022 108.800 0.134 0.000 2.343 407 G HA2 0.025 3.986 3.960 0.001 0.000 0.289 407 G HA3 0.025 3.986 3.960 0.001 0.000 0.289 407 G C -1.667 173.276 174.900 0.072 0.000 1.295 407 G CA -1.071 44.084 45.100 0.092 0.000 0.869 407 G HN -0.215 nan 8.290 nan 0.000 0.522 408 E N 0.195 120.427 120.200 0.052 0.000 2.338 408 E HA 0.491 4.842 4.350 0.001 0.000 0.272 408 E C 0.050 176.678 176.600 0.046 0.000 1.029 408 E CA -0.136 56.287 56.400 0.039 0.000 0.872 408 E CB 0.994 30.709 29.700 0.025 0.000 1.015 408 E HN 0.615 nan 8.360 nan 0.000 0.417 409 I N -0.362 120.237 120.570 0.049 0.000 3.002 409 I HA 0.608 4.779 4.170 0.001 0.000 0.310 409 I C -0.449 175.685 176.117 0.029 0.000 1.087 409 I CA -0.887 60.441 61.300 0.047 0.000 1.017 409 I CB 2.294 40.348 38.000 0.090 0.000 1.226 409 I HN 0.311 nan 8.210 nan 0.000 0.443 410 E N 2.125 122.334 120.200 0.016 0.000 2.308 410 E HA 0.386 4.737 4.350 0.001 0.000 0.275 410 E C -1.618 174.986 176.600 0.007 0.000 0.890 410 E CA -0.599 55.808 56.400 0.010 0.000 0.754 410 E CB 2.398 32.099 29.700 0.001 0.000 1.207 410 E HN 0.749 nan 8.360 nan 0.000 0.426 411 E N 2.231 122.437 120.200 0.011 0.000 2.156 411 E HA 0.339 4.690 4.350 0.001 0.000 0.279 411 E C -0.625 175.976 176.600 0.001 0.000 0.965 411 E CA -0.762 55.643 56.400 0.009 0.000 0.789 411 E CB 1.965 31.676 29.700 0.018 0.000 1.098 411 E HN 0.365 nan 8.360 nan 0.000 0.397 412 V N 1.094 121.004 119.914 -0.006 0.000 2.715 412 V HA 0.731 4.852 4.120 0.001 0.000 0.310 412 V C -2.399 173.691 176.094 -0.007 0.000 1.054 412 V CA -1.862 60.433 62.300 -0.008 0.000 0.928 412 V CB 1.043 32.858 31.823 -0.014 0.000 1.007 412 V HN 0.514 nan 8.190 nan 0.000 0.437 413 P HA 0.659 nan 4.420 nan 0.000 0.283 413 P C -0.867 176.429 177.300 -0.007 0.000 1.271 413 P CA -0.863 62.235 63.100 -0.004 0.000 0.841 413 P CB 0.868 32.568 31.700 -0.000 0.000 1.122 414 M N 0.767 120.364 119.600 -0.006 0.000 2.264 414 M HA 0.244 4.725 4.480 0.001 0.000 0.352 414 M C 0.376 176.673 176.300 -0.005 0.000 1.173 414 M CA -0.387 54.908 55.300 -0.008 0.000 1.075 414 M CB 1.276 33.870 32.600 -0.009 0.000 1.621 414 M HN 0.491 nan 8.290 nan 0.000 0.457 415 T N 0.238 114.788 114.554 -0.006 0.000 2.856 415 T HA 0.253 4.604 4.350 0.001 0.000 0.306 415 T C 1.401 176.100 174.700 -0.002 0.000 1.062 415 T CA -0.038 62.060 62.100 -0.004 0.000 1.083 415 T CB 0.834 69.700 68.868 -0.005 0.000 0.984 415 T HN 0.859 nan 8.240 nan 0.000 0.542 416 R N 0.899 121.399 120.500 0.000 0.000 2.127 416 R HA 0.023 4.364 4.340 0.001 0.000 0.238 416 R C 2.414 178.715 176.300 0.002 0.000 1.134 416 R CA 1.827 57.929 56.100 0.002 0.000 0.975 416 R CB -1.693 28.609 30.300 0.003 0.000 0.865 416 R HN 0.830 nan 8.270 nan 0.000 0.447 417 L N -0.619 120.604 121.223 -0.000 0.000 2.017 417 L HA -0.169 4.172 4.340 0.001 0.000 0.208 417 L C 2.880 179.750 176.870 -0.001 0.000 1.073 417 L CA 2.038 56.878 54.840 -0.001 0.000 0.745 417 L CB -0.232 41.825 42.059 -0.004 0.000 0.894 417 L HN 0.449 nan 8.230 nan 0.000 0.432 418 M N -1.014 118.583 119.600 -0.004 0.000 2.080 418 M HA -0.307 4.173 4.480 0.001 0.000 0.260 418 M C 2.244 178.541 176.300 -0.004 0.000 1.068 418 M CA 1.964 57.260 55.300 -0.007 0.000 1.109 418 M CB -0.230 32.362 32.600 -0.012 0.000 1.342 418 M HN 0.294 nan 8.290 nan 0.000 0.405 419 Q N -0.227 119.573 119.800 -0.000 0.000 2.124 419 Q HA -0.159 4.181 4.340 0.001 0.000 0.202 419 Q C 2.001 178.009 176.000 0.013 0.000 0.977 419 Q CA 1.036 56.843 55.803 0.005 0.000 0.850 419 Q CB -0.073 28.669 28.738 0.007 0.000 0.901 419 Q HN 0.453 nan 8.270 nan 0.000 0.429 420 I N 0.500 121.078 120.570 0.013 0.000 2.142 420 I HA -0.167 4.004 4.170 0.001 0.000 0.240 420 I C 2.382 178.512 176.117 0.023 0.000 1.078 420 I CA 1.707 63.018 61.300 0.018 0.000 1.343 420 I CB -1.725 36.284 38.000 0.014 0.000 1.046 420 I HN 0.265 nan 8.210 nan 0.000 0.405 421 G N 0.656 109.465 108.800 0.015 0.000 2.476 421 G HA2 -0.259 3.701 3.960 0.001 0.000 0.218 421 G HA3 -0.259 3.701 3.960 0.001 0.000 0.218 421 G C 1.863 176.776 174.900 0.021 0.000 1.164 421 G CA 1.267 46.377 45.100 0.016 0.000 0.768 421 G HN 0.505 nan 8.290 nan 0.000 0.560 422 A N 0.177 123.004 122.820 0.012 0.000 1.883 422 A HA -0.052 4.268 4.320 0.001 0.000 0.217 422 A C 2.546 180.160 177.584 0.050 0.000 1.186 422 A CA 2.587 54.628 52.037 0.007 0.000 0.624 422 A CB -1.084 17.910 19.000 -0.010 0.000 0.822 422 A HN 0.312 nan 8.150 nan 0.000 0.444 423 T N 0.663 115.253 114.554 0.059 0.000 2.746 423 T HA -0.136 4.214 4.350 0.001 0.000 0.267 423 T C 1.839 176.601 174.700 0.103 0.000 1.039 423 T CA 1.473 63.627 62.100 0.090 0.000 1.142 423 T CB -0.404 68.501 68.868 0.062 0.000 0.866 423 T HN 0.505 nan 8.240 nan 0.000 0.444 424 N N 1.117 119.863 118.700 0.077 0.000 2.188 424 N HA 0.062 4.803 4.740 0.001 0.000 0.184 424 N C 1.935 177.509 175.510 0.108 0.000 1.018 424 N CA 0.767 53.864 53.050 0.079 0.000 0.858 424 N CB -0.360 38.162 38.487 0.059 0.000 0.989 424 N HN 0.348 nan 8.380 nan 0.000 0.426 425 L N 0.127 121.414 121.223 0.107 0.000 2.046 425 L HA -0.152 4.189 4.340 0.001 0.000 0.208 425 L C 2.411 179.414 176.870 0.223 0.000 1.077 425 L CA 1.100 56.016 54.840 0.127 0.000 0.747 425 L CB -0.569 41.523 42.059 0.056 0.000 0.896 425 L HN 0.350 nan 8.230 nan 0.000 0.432 426 H N -0.157 118.962 119.070 0.082 0.000 2.389 426 H HA -0.135 4.422 4.556 0.001 0.000 0.299 426 H C 2.543 177.976 175.328 0.176 0.000 1.081 426 H CA 0.935 57.061 56.048 0.131 0.000 1.345 426 H CB 0.358 30.165 29.762 0.075 0.000 1.393 426 H HN 0.164 nan 8.280 nan 0.000 0.520 427 R N 0.177 120.755 120.500 0.130 0.000 2.070 427 R HA -0.113 4.227 4.340 0.001 0.000 0.233 427 R C 2.482 178.834 176.300 0.087 0.000 1.137 427 R CA 1.545 57.676 56.100 0.051 0.000 0.945 427 R CB -0.120 30.214 30.300 0.057 0.000 0.845 427 R HN 0.230 nan 8.270 nan 0.000 0.430 428 S N 0.238 116.027 115.700 0.149 0.000 2.359 428 S HA -0.196 4.275 4.470 0.001 0.000 0.224 428 S C 1.357 176.128 174.600 0.284 0.000 1.035 428 S CA 1.288 59.601 58.200 0.190 0.000 1.018 428 S CB -0.495 62.844 63.200 0.232 0.000 0.876 428 S HN 0.541 nan 8.310 nan 0.000 0.448 429 W N 1.983 123.355 121.300 0.120 0.000 2.335 429 W HA -0.127 4.534 4.660 0.001 0.000 0.311 429 W C 1.438 178.002 176.519 0.075 0.000 1.213 429 W CA 1.137 58.541 57.345 0.100 0.000 1.274 429 W CB -0.307 29.207 29.460 0.091 0.000 1.148 429 W HN 0.280 nan 8.180 nan 0.000 0.498 430 L N 0.283 121.526 121.223 0.032 0.000 2.313 430 L HA -0.125 4.216 4.340 0.001 0.000 0.214 430 L C 1.646 178.452 176.870 -0.107 0.000 1.119 430 L CA 1.035 55.805 54.840 -0.116 0.000 0.809 430 L CB -0.734 41.254 42.059 -0.117 0.000 0.933 430 L HN -0.032 nan 8.230 nan 0.000 0.449 431 N N -1.394 117.276 118.700 -0.050 0.000 2.409 431 N HA 0.022 4.763 4.740 0.001 0.000 0.174 431 N C -0.062 175.400 175.510 -0.080 0.000 1.037 431 N CA 0.174 53.191 53.050 -0.056 0.000 0.898 431 N CB 0.758 39.228 38.487 -0.027 0.000 1.010 431 N HN -0.081 nan 8.380 nan 0.000 0.445 432 V N 3.311 123.176 119.914 -0.081 0.000 2.328 432 V HA 0.309 4.430 4.120 0.001 0.000 0.278 432 V C -2.300 173.677 176.094 -0.195 0.000 1.021 432 V CA -1.776 60.419 62.300 -0.174 0.000 0.838 432 V CB 1.390 33.045 31.823 -0.280 0.000 0.999 432 V HN 0.041 nan 8.190 nan 0.000 0.447 433 P HA 0.186 nan 4.420 nan 0.000 0.269 433 P C -0.677 176.523 177.300 -0.166 0.000 1.263 433 P CA -0.058 62.953 63.100 -0.148 0.000 0.813 433 P CB 0.131 31.764 31.700 -0.112 0.000 0.868 434 H N 1.178 120.110 119.070 -0.230 0.000 2.527 434 H HA 0.416 4.973 4.556 0.001 0.000 0.321 434 H C 0.249 175.391 175.328 -0.310 0.000 1.087 434 H CA -0.379 55.523 56.048 -0.244 0.000 1.337 434 H CB 1.003 30.665 29.762 -0.167 0.000 1.440 434 H HN 0.097 nan 8.280 nan 0.000 0.490 435 V N 3.081 122.707 119.914 -0.480 0.000 2.735 435 V HA 0.378 4.499 4.120 0.001 0.000 0.310 435 V C -0.088 175.603 176.094 -0.672 0.000 1.061 435 V CA -0.796 61.139 62.300 -0.609 0.000 0.913 435 V CB 2.377 33.648 31.823 -0.920 0.000 1.005 435 V HN 0.826 nan 8.190 nan 0.000 0.428 436 T N 3.409 117.696 114.554 -0.446 0.000 2.829 436 T HA 0.540 4.891 4.350 0.001 0.000 0.280 436 T C -0.714 173.665 174.700 -0.535 0.000 0.999 436 T CA -0.413 61.378 62.100 -0.515 0.000 0.983 436 T CB 1.573 70.062 68.868 -0.630 0.000 0.968 436 T HN 0.667 nan 8.240 nan 0.000 0.446 437 Q N 2.427 122.006 119.800 -0.368 0.000 2.322 437 Q HA 0.599 4.940 4.340 0.001 0.000 0.265 437 Q C -1.814 174.028 176.000 -0.265 0.000 0.985 437 Q CA -0.497 55.206 55.803 -0.167 0.000 0.849 437 Q CB 0.508 29.315 28.738 0.116 0.000 1.274 437 Q HN 0.523 nan 8.270 nan 0.000 0.449 438 F N 2.048 122.041 119.950 0.071 0.000 2.458 438 F HA 0.708 5.236 4.527 0.002 0.000 0.330 438 F C 0.281 176.120 175.800 0.065 0.000 1.082 438 F CA -0.693 57.341 58.000 0.056 0.000 0.995 438 F CB 1.922 40.949 39.000 0.043 0.000 1.170 438 F HN 0.572 nan 8.300 nan 0.000 0.478 439 E N 0.107 120.457 120.200 0.250 0.000 2.430 439 E HA 0.608 4.959 4.350 0.001 0.000 0.279 439 E C -1.720 174.963 176.600 0.139 0.000 1.003 439 E CA -0.651 55.847 56.400 0.163 0.000 0.801 439 E CB 2.112 31.887 29.700 0.126 0.000 1.313 439 E HN 0.404 nan 8.360 nan 0.000 0.459 440 S N 0.428 116.190 115.700 0.104 0.000 2.500 440 S HA 0.899 5.370 4.470 0.001 0.000 0.301 440 S C -1.140 173.503 174.600 0.072 0.000 1.092 440 S CA -0.319 57.934 58.200 0.088 0.000 1.030 440 S CB 1.539 64.785 63.200 0.077 0.000 1.031 440 S HN 0.632 nan 8.310 nan 0.000 0.483 441 A N 1.700 124.559 122.820 0.065 0.000 2.340 441 A HA 0.652 4.973 4.320 0.001 0.000 0.331 441 A C -0.849 176.762 177.584 0.044 0.000 1.140 441 A CA -0.642 51.423 52.037 0.047 0.000 0.801 441 A CB 0.755 19.780 19.000 0.041 0.000 1.234 441 A HN 0.662 nan 8.150 nan 0.000 0.469 442 D N 2.099 122.519 120.400 0.034 0.000 2.380 442 D HA 0.317 4.958 4.640 0.001 0.000 0.230 442 D C 0.551 176.867 176.300 0.027 0.000 1.154 442 D CA -0.194 53.826 54.000 0.034 0.000 0.859 442 D CB 0.443 41.261 40.800 0.030 0.000 1.045 442 D HN 0.454 nan 8.370 nan 0.000 0.495 443 I N 0.516 121.106 120.570 0.034 0.000 3.914 443 I HA 0.135 4.306 4.170 0.001 0.000 0.333 443 I C 1.262 177.402 176.117 0.038 0.000 1.449 443 I CA -0.472 60.849 61.300 0.034 0.000 1.135 443 I CB 0.210 38.236 38.000 0.043 0.000 1.073 443 I HN -0.014 nan 8.210 nan 0.000 0.401 444 T N 1.026 115.601 114.554 0.034 0.000 2.653 444 T HA -0.159 4.192 4.350 0.001 0.000 0.268 444 T C 1.719 176.442 174.700 0.039 0.000 1.035 444 T CA 1.978 64.099 62.100 0.035 0.000 1.154 444 T CB -0.165 68.721 68.868 0.030 0.000 0.862 444 T HN 0.435 nan 8.240 nan 0.000 0.441 445 E N 0.698 120.917 120.200 0.032 0.000 2.158 445 E HA 0.120 4.471 4.350 0.001 0.000 0.191 445 E C 2.326 178.966 176.600 0.067 0.000 0.982 445 E CA 0.221 56.644 56.400 0.039 0.000 0.823 445 E CB -0.489 29.219 29.700 0.013 0.000 0.766 445 E HN 0.384 nan 8.360 nan 0.000 0.468 446 L N 0.959 122.215 121.223 0.055 0.000 2.042 446 L HA -0.238 4.103 4.340 0.001 0.000 0.210 446 L C 2.460 179.418 176.870 0.147 0.000 1.076 446 L CA 1.578 56.475 54.840 0.095 0.000 0.749 446 L CB -0.180 41.916 42.059 0.061 0.000 0.893 446 L HN 0.119 nan 8.230 nan 0.000 0.432 447 E N 0.070 120.326 120.200 0.093 0.000 2.047 447 E HA -0.182 4.169 4.350 0.001 0.000 0.191 447 E C 2.048 178.688 176.600 0.066 0.000 0.987 447 E CA 1.570 58.013 56.400 0.073 0.000 0.799 447 E CB -0.133 29.598 29.700 0.051 0.000 0.752 447 E HN 0.409 nan 8.360 nan 0.000 0.449 448 A N 0.270 123.133 122.820 0.072 0.000 1.873 448 A HA -0.204 4.116 4.320 0.001 0.000 0.218 448 A C 2.272 179.907 177.584 0.085 0.000 1.193 448 A CA 1.774 53.849 52.037 0.063 0.000 0.629 448 A CB -1.204 17.836 19.000 0.068 0.000 0.826 448 A HN 0.494 nan 8.150 nan 0.000 0.447 449 F N 0.392 120.337 119.950 -0.009 0.000 2.095 449 F HA -0.187 4.341 4.527 0.001 0.000 0.298 449 F C 2.382 178.176 175.800 -0.010 0.000 1.104 449 F CA 2.121 60.114 58.000 -0.012 0.000 1.232 449 F CB -0.367 38.623 39.000 -0.016 0.000 0.987 449 F HN 0.145 nan 8.300 nan 0.000 0.475 450 R N 0.040 120.501 120.500 -0.066 0.000 2.094 450 R HA -0.181 4.160 4.340 0.001 0.000 0.239 450 R C 2.256 178.440 176.300 -0.194 0.000 1.137 450 R CA 2.122 58.130 56.100 -0.153 0.000 0.943 450 R CB -0.923 29.381 30.300 0.007 0.000 0.850 450 R HN 0.316 nan 8.270 nan 0.000 0.433 451 V N 0.574 120.424 119.914 -0.107 0.000 2.427 451 V HA -0.212 3.909 4.120 0.001 0.000 0.248 451 V C 2.361 178.385 176.094 -0.116 0.000 1.051 451 V CA 1.839 64.088 62.300 -0.085 0.000 1.048 451 V CB -0.433 31.367 31.823 -0.037 0.000 0.666 451 V HN 0.498 nan 8.190 nan 0.000 0.456 452 A N -1.024 121.710 122.820 -0.144 0.000 1.969 452 A HA -0.181 4.140 4.320 0.001 0.000 0.218 452 A C 1.931 179.393 177.584 -0.203 0.000 1.169 452 A CA 1.132 53.085 52.037 -0.141 0.000 0.635 452 A CB -0.296 18.638 19.000 -0.109 0.000 0.810 452 A HN 0.524 nan 8.150 nan 0.000 0.445 453 Q N -0.504 119.085 119.800 -0.352 0.000 2.373 453 Q HA 0.058 4.399 4.340 0.001 0.000 0.206 453 Q C 1.902 177.783 176.000 -0.199 0.000 0.942 453 Q CA 0.955 56.563 55.803 -0.325 0.000 0.953 453 Q CB -0.719 27.697 28.738 -0.537 0.000 1.022 453 Q HN 0.793 nan 8.270 nan 0.000 0.502 454 K N 0.873 121.183 120.400 -0.149 0.000 2.103 454 K HA -0.052 4.269 4.320 0.001 0.000 0.207 454 K C 2.089 178.644 176.600 -0.075 0.000 1.048 454 K CA 1.457 57.685 56.287 -0.097 0.000 0.930 454 K CB -0.889 31.567 32.500 -0.073 0.000 0.716 454 K HN 0.338 nan 8.250 nan 0.000 0.444 455 A N 0.762 123.539 122.820 -0.072 0.000 1.851 455 A HA -0.055 4.266 4.320 0.001 0.000 0.216 455 A C 2.608 180.163 177.584 -0.049 0.000 1.195 455 A CA 2.167 54.172 52.037 -0.053 0.000 0.622 455 A CB -0.729 18.242 19.000 -0.048 0.000 0.831 455 A HN 0.387 nan 8.150 nan 0.000 0.444 456 V N -0.054 119.823 119.914 -0.060 0.000 2.295 456 V HA -0.246 3.875 4.120 0.001 0.000 0.246 456 V C 3.062 179.129 176.094 -0.045 0.000 1.049 456 V CA 2.032 64.303 62.300 -0.049 0.000 1.024 456 V CB -1.528 30.261 31.823 -0.056 0.000 0.648 456 V HN 0.641 nan 8.190 nan 0.000 0.447 457 A N 0.145 122.928 122.820 -0.061 0.000 1.892 457 A HA -0.275 4.046 4.320 0.001 0.000 0.218 457 A C 2.372 179.935 177.584 -0.035 0.000 1.188 457 A CA 2.785 54.793 52.037 -0.049 0.000 0.631 457 A CB -0.978 17.984 19.000 -0.062 0.000 0.822 457 A HN 0.638 nan 8.150 nan 0.000 0.447 458 E N -0.736 119.442 120.200 -0.036 0.000 2.077 458 E HA -0.202 4.149 4.350 0.001 0.000 0.193 458 E C 2.252 178.840 176.600 -0.021 0.000 0.989 458 E CA 2.809 59.193 56.400 -0.027 0.000 0.800 458 E CB -1.352 28.332 29.700 -0.027 0.000 0.746 458 E HN 0.913 nan 8.360 nan 0.000 0.452 459 K N 0.119 120.506 120.400 -0.021 0.000 2.209 459 K HA 0.378 4.699 4.320 0.001 0.000 0.204 459 K C 2.449 179.041 176.600 -0.012 0.000 1.048 459 K CA 1.665 57.943 56.287 -0.015 0.000 0.940 459 K CB -0.736 31.754 32.500 -0.015 0.000 0.729 459 K HN 0.872 nan 8.250 nan 0.000 0.451 460 A N -1.105 121.707 122.820 -0.013 0.000 2.218 460 A HA 0.467 4.787 4.320 0.001 0.000 0.209 460 A C 2.077 179.656 177.584 -0.008 0.000 1.168 460 A CA 1.137 53.169 52.037 -0.009 0.000 0.804 460 A CB -0.401 18.594 19.000 -0.008 0.000 0.834 460 A HN 1.566 nan 8.150 nan 0.000 0.482 461 G N -1.121 107.673 108.800 -0.010 0.000 2.157 461 G HA2 -0.161 3.800 3.960 0.001 0.000 0.248 461 G HA3 -0.161 3.800 3.960 0.001 0.000 0.248 461 G C 0.424 175.318 174.900 -0.009 0.000 0.979 461 G CA 0.695 45.790 45.100 -0.008 0.000 0.650 461 G HN 1.699 nan 8.290 nan 0.000 0.529 462 V N -4.140 115.766 119.914 -0.013 0.000 3.093 462 V HA 1.041 5.162 4.120 0.001 0.000 0.320 462 V C 0.135 176.216 176.094 -0.022 0.000 1.093 462 V CA -0.279 62.012 62.300 -0.015 0.000 1.016 462 V CB 1.568 33.382 31.823 -0.015 0.000 1.096 462 V HN 1.234 nan 8.190 nan 0.000 0.452 463 K N 1.737 122.122 120.400 -0.024 0.000 2.292 463 K HA 0.782 5.103 4.320 0.001 0.000 0.257 463 K C -1.011 175.569 176.600 -0.034 0.000 0.940 463 K CA -0.688 55.581 56.287 -0.029 0.000 0.811 463 K CB 1.455 33.940 32.500 -0.026 0.000 1.120 463 K HN 1.003 nan 8.250 nan 0.000 0.428 464 L N 3.462 124.661 121.223 -0.041 0.000 2.282 464 L HA 0.365 4.706 4.340 0.001 0.000 0.287 464 L C 0.678 177.531 176.870 -0.029 0.000 1.075 464 L CA 0.240 55.056 54.840 -0.039 0.000 0.839 464 L CB 0.459 42.480 42.059 -0.065 0.000 1.219 464 L HN 0.934 nan 8.230 nan 0.000 0.434 465 T N 0.430 114.971 114.554 -0.022 0.000 2.893 465 T HA 0.226 4.577 4.350 0.001 0.000 0.279 465 T C 0.995 175.700 174.700 0.008 0.000 0.991 465 T CA -0.239 61.855 62.100 -0.011 0.000 0.950 465 T CB 1.054 69.907 68.868 -0.024 0.000 1.223 465 T HN 0.165 nan 8.240 nan 0.000 0.585 466 V N 0.297 120.226 119.914 0.024 0.000 3.141 466 V HA 0.057 4.178 4.120 0.001 0.000 0.265 466 V C 2.028 178.141 176.094 0.031 0.000 1.126 466 V CA 0.865 63.189 62.300 0.041 0.000 1.141 466 V CB -0.999 30.859 31.823 0.059 0.000 0.743 466 V HN 0.760 nan 8.190 nan 0.000 0.492 467 L N 1.280 122.504 121.223 0.001 0.000 2.005 467 L HA -0.004 4.337 4.340 0.001 0.000 0.207 467 L C 0.102 176.946 176.870 -0.043 0.000 1.072 467 L CA 2.180 57.001 54.840 -0.031 0.000 0.744 467 L CB -1.638 40.351 42.059 -0.115 0.000 0.895 467 L HN 0.334 nan 8.230 nan 0.000 0.433 468 P HA -0.202 nan 4.420 nan 0.000 0.216 468 P C 1.955 179.260 177.300 0.008 0.000 1.150 468 P CA 1.527 64.611 63.100 -0.026 0.000 0.843 468 P CB 0.000 31.689 31.700 -0.019 0.000 0.787 469 L N -1.648 119.590 121.223 0.025 0.000 2.056 469 L HA -0.142 4.199 4.340 0.001 0.000 0.207 469 L C 2.656 179.537 176.870 0.018 0.000 1.078 469 L CA 0.853 55.711 54.840 0.030 0.000 0.749 469 L CB -1.066 41.026 42.059 0.056 0.000 0.901 469 L HN -0.072 nan 8.230 nan 0.000 0.433 470 L N -0.384 120.859 121.223 0.033 0.000 2.017 470 L HA -0.187 4.154 4.340 0.001 0.000 0.208 470 L C 2.364 179.270 176.870 0.060 0.000 1.073 470 L CA 1.747 56.620 54.840 0.055 0.000 0.745 470 L CB -0.703 41.405 42.059 0.082 0.000 0.894 470 L HN 0.127 nan 8.230 nan 0.000 0.432 471 L N -1.111 120.144 121.223 0.053 0.000 2.012 471 L HA -0.258 4.083 4.340 0.001 0.000 0.210 471 L C 2.689 179.586 176.870 0.045 0.000 1.073 471 L CA 1.278 56.157 54.840 0.064 0.000 0.748 471 L CB -0.653 41.430 42.059 0.040 0.000 0.891 471 L HN 0.218 nan 8.230 nan 0.000 0.431 472 K N 0.104 120.519 120.400 0.025 0.000 2.009 472 K HA -0.197 4.124 4.320 0.001 0.000 0.210 472 K C 2.156 178.758 176.600 0.003 0.000 1.049 472 K CA 1.724 58.020 56.287 0.015 0.000 0.929 472 K CB -0.322 32.175 32.500 -0.006 0.000 0.714 472 K HN 0.310 nan 8.250 nan 0.000 0.440 473 A N 0.697 123.500 122.820 -0.028 0.000 1.933 473 A HA -0.185 4.136 4.320 0.001 0.000 0.218 473 A C 2.596 180.152 177.584 -0.046 0.000 1.175 473 A CA 1.744 53.746 52.037 -0.058 0.000 0.628 473 A CB -0.881 18.070 19.000 -0.082 0.000 0.814 473 A HN 0.452 nan 8.150 nan 0.000 0.444 474 C N -1.136 118.136 119.300 -0.046 0.000 2.450 474 C HA 0.154 4.615 4.460 0.001 0.000 0.279 474 C C 3.272 178.192 174.990 -0.118 0.000 1.335 474 C CA 0.497 59.443 59.018 -0.120 0.000 1.749 474 C CB -1.276 26.413 27.740 -0.084 0.000 1.963 474 C HN 0.705 nan 8.230 nan 0.000 0.501 475 A N -0.588 122.217 122.820 -0.025 0.000 1.902 475 A HA -0.217 4.104 4.320 0.001 0.000 0.217 475 A C 1.964 179.553 177.584 0.009 0.000 1.181 475 A CA 1.642 53.676 52.037 -0.003 0.000 0.623 475 A CB -0.932 18.097 19.000 0.049 0.000 0.818 475 A HN 0.651 nan 8.150 nan 0.000 0.443 476 Y N 0.254 120.495 120.300 -0.098 0.000 2.114 476 Y HA -0.164 4.387 4.550 0.002 0.000 0.284 476 Y C 2.036 177.852 175.900 -0.141 0.000 1.143 476 Y CA 1.954 59.992 58.100 -0.104 0.000 1.135 476 Y CB -0.254 38.142 38.460 -0.106 0.000 0.980 476 Y HN 0.211 nan 8.280 nan 0.000 0.499 477 L N -0.857 120.332 121.223 -0.057 0.000 2.131 477 L HA -0.218 4.123 4.340 0.001 0.000 0.210 477 L C 2.135 178.894 176.870 -0.186 0.000 1.092 477 L CA 0.595 55.289 54.840 -0.243 0.000 0.759 477 L CB -0.440 41.296 42.059 -0.539 0.000 0.903 477 L HN 0.292 nan 8.230 nan 0.000 0.435 478 L N -0.387 120.754 121.223 -0.137 0.000 2.275 478 L HA -0.164 4.177 4.340 0.001 0.000 0.215 478 L C 2.406 179.232 176.870 -0.074 0.000 1.119 478 L CA 1.592 56.389 54.840 -0.071 0.000 0.790 478 L CB -0.676 41.301 42.059 -0.137 0.000 0.919 478 L HN 0.120 nan 8.230 nan 0.000 0.443 479 K N -0.824 119.494 120.400 -0.137 0.000 2.186 479 K HA -0.101 4.220 4.320 0.001 0.000 0.202 479 K C 1.890 178.385 176.600 -0.175 0.000 1.052 479 K CA 0.662 56.856 56.287 -0.154 0.000 0.965 479 K CB 0.246 32.629 32.500 -0.195 0.000 0.746 479 K HN 0.405 nan 8.250 nan 0.000 0.457 480 E N 0.562 120.621 120.200 -0.235 0.000 2.072 480 E HA -0.052 4.299 4.350 0.001 0.000 0.190 480 E C 0.168 176.723 176.600 -0.075 0.000 0.982 480 E CA 0.537 56.816 56.400 -0.202 0.000 0.803 480 E CB 0.324 29.858 29.700 -0.278 0.000 0.755 480 E HN 0.089 nan 8.360 nan 0.000 0.453 481 L N 2.451 123.672 121.223 -0.004 0.000 2.603 481 L HA 0.265 4.606 4.340 0.001 0.000 0.242 481 L C -1.844 175.141 176.870 0.192 0.000 1.169 481 L CA -1.330 53.594 54.840 0.139 0.000 1.029 481 L CB 1.216 43.429 42.059 0.257 0.000 1.361 481 L HN 0.046 nan 8.230 nan 0.000 0.439 482 P HA -0.170 nan 4.420 nan 0.000 0.223 482 P C 0.537 177.850 177.300 0.022 0.000 1.144 482 P CA 0.993 64.111 63.100 0.030 0.000 0.783 482 P CB 0.435 32.123 31.700 -0.019 0.000 0.771 483 D N -0.756 119.649 120.400 0.009 0.000 2.263 483 D HA -0.086 4.555 4.640 0.001 0.000 0.208 483 D C 1.511 177.678 176.300 -0.222 0.000 0.971 483 D CA 0.845 54.766 54.000 -0.131 0.000 0.867 483 D CB -0.646 40.021 40.800 -0.222 0.000 0.929 483 D HN 0.257 nan 8.370 nan 0.000 0.492 484 F N 0.130 120.051 119.950 -0.049 0.000 2.615 484 F HA 0.025 4.553 4.527 0.002 0.000 0.297 484 F C 1.447 177.238 175.800 -0.016 0.000 1.124 484 F CA 0.215 58.183 58.000 -0.053 0.000 1.451 484 F CB 0.025 38.966 39.000 -0.099 0.000 1.103 484 F HN -0.188 nan 8.300 nan 0.000 0.569 485 N N 0.386 119.145 118.700 0.098 0.000 2.671 485 N HA 0.087 4.827 4.740 0.001 0.000 0.303 485 N C -0.533 174.933 175.510 -0.074 0.000 1.351 485 N CA -0.099 52.952 53.050 0.001 0.000 0.991 485 N CB -0.039 38.414 38.487 -0.056 0.000 1.307 485 N HN 0.118 nan 8.380 nan 0.000 0.512 486 S N -1.899 113.769 115.700 -0.054 0.000 2.720 486 S HA 0.795 5.266 4.470 0.001 0.000 0.287 486 S C -0.851 173.717 174.600 -0.054 0.000 1.168 486 S CA -0.625 57.529 58.200 -0.077 0.000 0.832 486 S CB 1.625 64.775 63.200 -0.082 0.000 1.166 486 S HN -0.036 nan 8.310 nan 0.000 0.493 487 S N 0.242 115.914 115.700 -0.047 0.000 2.546 487 S HA 0.579 5.050 4.470 0.001 0.000 0.274 487 S C -1.436 173.143 174.600 -0.035 0.000 1.121 487 S CA -0.650 57.531 58.200 -0.032 0.000 0.887 487 S CB 1.338 64.533 63.200 -0.008 0.000 1.094 487 S HN 0.776 nan 8.310 nan 0.000 0.474 488 L N 3.147 124.348 121.223 -0.037 0.000 2.477 488 L HA 0.490 4.831 4.340 0.001 0.000 0.272 488 L C 0.566 177.422 176.870 -0.022 0.000 1.157 488 L CA 0.204 55.022 54.840 -0.036 0.000 0.889 488 L CB -0.231 41.803 42.059 -0.042 0.000 1.158 488 L HN 0.854 nan 8.230 nan 0.000 0.473 489 A N 6.990 129.797 122.820 -0.021 0.000 2.483 489 A HA 0.364 4.685 4.320 0.001 0.000 0.238 489 A C -1.418 176.159 177.584 -0.012 0.000 1.070 489 A CA -0.746 51.284 52.037 -0.012 0.000 0.770 489 A CB -0.409 18.584 19.000 -0.012 0.000 1.008 489 A HN 0.803 nan 8.150 nan 0.000 0.497 490 P HA -0.161 nan 4.420 nan 0.000 0.218 490 P C 1.449 178.743 177.300 -0.011 0.000 1.148 490 P CA 1.878 64.973 63.100 -0.008 0.000 0.822 490 P CB 0.011 31.709 31.700 -0.002 0.000 0.784 491 S N -1.692 114.002 115.700 -0.011 0.000 2.537 491 S HA 0.044 4.515 4.470 0.001 0.000 0.240 491 S C 1.866 176.455 174.600 -0.018 0.000 0.981 491 S CA 0.742 58.934 58.200 -0.013 0.000 0.948 491 S CB -1.614 61.579 63.200 -0.012 0.000 0.759 491 S HN 0.326 nan 8.310 nan 0.000 0.531 492 G N -0.071 108.716 108.800 -0.022 0.000 2.196 492 G HA2 -0.331 3.630 3.960 0.001 0.000 0.268 492 G HA3 -0.331 3.630 3.960 0.001 0.000 0.268 492 G C 0.680 175.562 174.900 -0.030 0.000 0.975 492 G CA 0.958 46.041 45.100 -0.028 0.000 0.648 492 G HN 1.245 nan 8.290 nan 0.000 0.538 493 Q N -1.735 118.050 119.800 -0.026 0.000 2.149 493 Q HA 0.856 5.197 4.340 0.001 0.000 0.221 493 Q C 0.699 176.683 176.000 -0.026 0.000 0.807 493 Q CA 1.587 57.374 55.803 -0.026 0.000 1.000 493 Q CB 0.752 29.477 28.738 -0.021 0.000 1.157 493 Q HN 2.425 nan 8.270 nan 0.000 0.487 494 A N -0.185 122.619 122.820 -0.026 0.000 2.587 494 A HA 0.845 5.166 4.320 0.001 0.000 0.293 494 A C -1.680 175.886 177.584 -0.031 0.000 1.087 494 A CA -0.505 51.516 52.037 -0.026 0.000 0.692 494 A CB 1.408 20.396 19.000 -0.019 0.000 1.291 494 A HN 0.355 nan 8.150 nan 0.000 0.407 495 L N 0.911 122.113 121.223 -0.034 0.000 2.334 495 L HA 0.604 4.945 4.340 0.001 0.000 0.276 495 L C -0.564 176.285 176.870 -0.034 0.000 1.014 495 L CA -0.072 54.743 54.840 -0.041 0.000 0.815 495 L CB 1.766 43.792 42.059 -0.054 0.000 1.268 495 L HN 0.599 nan 8.230 nan 0.000 0.428 496 I N 2.890 123.440 120.570 -0.032 0.000 2.330 496 I HA 0.346 4.517 4.170 0.001 0.000 0.286 496 I C 0.002 176.091 176.117 -0.047 0.000 1.025 496 I CA -0.465 60.820 61.300 -0.025 0.000 1.197 496 I CB 0.777 38.773 38.000 -0.008 0.000 1.358 496 I HN 0.469 nan 8.210 nan 0.000 0.467 497 R N 5.831 126.300 120.500 -0.052 0.000 2.298 497 R HA 0.303 4.644 4.340 0.001 0.000 0.310 497 R C -0.458 175.776 176.300 -0.110 0.000 1.068 497 R CA -0.378 55.674 56.100 -0.081 0.000 0.957 497 R CB 0.789 31.051 30.300 -0.064 0.000 1.003 497 R HN 0.427 nan 8.270 nan 0.000 0.454 498 K N 2.769 123.038 120.400 -0.217 0.000 2.205 498 K HA 0.162 4.483 4.320 0.001 0.000 0.279 498 K C 0.337 176.728 176.600 -0.348 0.000 1.027 498 K CA -0.587 55.447 56.287 -0.423 0.000 0.932 498 K CB 1.242 33.207 32.500 -0.891 0.000 1.032 498 K HN 0.221 nan 8.250 nan 0.000 0.466 499 K N 2.226 122.522 120.400 -0.173 0.000 2.410 499 K HA 0.068 4.389 4.320 0.001 0.000 0.200 499 K C -0.232 176.371 176.600 0.004 0.000 1.023 499 K CA 0.186 56.442 56.287 -0.052 0.000 1.149 499 K CB -0.011 32.511 32.500 0.038 0.000 0.859 499 K HN 0.531 nan 8.250 nan 0.000 0.514 500 Y N -2.948 117.296 120.300 -0.093 0.000 2.562 500 Y HA 0.641 5.192 4.550 0.001 0.000 0.343 500 Y C -0.176 175.604 175.900 -0.199 0.000 1.025 500 Y CA -1.660 56.354 58.100 -0.144 0.000 1.082 500 Y CB 1.121 39.443 38.460 -0.229 0.000 1.264 500 Y HN -0.321 nan 8.280 nan 0.000 0.478 501 V N 2.726 122.643 119.914 0.004 0.000 2.325 501 V HA 0.352 4.473 4.120 0.001 0.000 0.280 501 V C -1.027 175.172 176.094 0.176 0.000 1.016 501 V CA -0.650 61.650 62.300 0.000 0.000 0.818 501 V CB -0.029 31.813 31.823 0.031 0.000 1.019 501 V HN 0.928 nan 8.190 nan 0.000 0.434 502 H N 4.582 123.799 119.070 0.244 0.000 2.495 502 H HA 0.737 5.294 4.556 0.001 0.000 0.348 502 H C -0.783 174.678 175.328 0.221 0.000 1.113 502 H CA -0.849 55.336 56.048 0.229 0.000 1.195 502 H CB 2.497 32.407 29.762 0.248 0.000 1.521 502 H HN 0.463 nan 8.280 nan 0.000 0.509 503 I N 1.790 122.566 120.570 0.344 0.000 2.545 503 I HA 0.373 4.544 4.170 0.001 0.000 0.292 503 I C 0.403 176.720 176.117 0.333 0.000 1.040 503 I CA -0.728 60.773 61.300 0.336 0.000 1.068 503 I CB 2.221 40.413 38.000 0.320 0.000 1.251 503 I HN 0.685 nan 8.210 nan 0.000 0.424 504 G N 4.647 113.625 108.800 0.297 0.000 2.437 504 G HA2 0.715 4.676 3.960 0.001 0.000 0.319 504 G HA3 0.715 4.676 3.960 0.001 0.000 0.319 504 G C -1.179 173.918 174.900 0.329 0.000 1.158 504 G CA -0.299 44.940 45.100 0.232 0.000 0.899 504 G HN 0.521 nan 8.290 nan 0.000 0.502 505 F N -0.492 119.521 119.950 0.104 0.000 2.578 505 F HA 0.806 5.334 4.527 0.002 0.000 0.311 505 F C -0.013 175.837 175.800 0.084 0.000 1.094 505 F CA -2.077 55.984 58.000 0.102 0.000 0.923 505 F CB 1.377 40.439 39.000 0.104 0.000 1.230 505 F HN 0.673 nan 8.300 nan 0.000 0.450 506 A N 2.379 125.295 122.820 0.160 0.000 2.409 506 A HA 0.664 4.985 4.320 0.001 0.000 0.262 506 A C -0.868 176.758 177.584 0.071 0.000 1.113 506 A CA -0.516 51.556 52.037 0.059 0.000 0.790 506 A CB 0.457 19.527 19.000 0.117 0.000 1.046 506 A HN 0.794 nan 8.150 nan 0.000 0.496 507 V N 3.614 123.512 119.914 -0.026 0.000 2.531 507 V HA 0.288 4.409 4.120 0.001 0.000 0.301 507 V C -0.760 175.342 176.094 0.013 0.000 1.034 507 V CA -0.810 61.496 62.300 0.010 0.000 0.865 507 V CB 1.931 33.719 31.823 -0.058 0.000 0.995 507 V HN 0.900 nan 8.190 nan 0.000 0.424 508 D N 3.282 123.706 120.400 0.041 0.000 2.317 508 D HA 0.462 5.103 4.640 0.001 0.000 0.234 508 D C 0.202 176.513 176.300 0.019 0.000 1.112 508 D CA 0.154 54.171 54.000 0.028 0.000 0.840 508 D CB 2.202 43.027 40.800 0.041 0.000 1.078 508 D HN 0.731 nan 8.370 nan 0.000 0.486 509 T N -0.472 114.085 114.554 0.005 0.000 2.940 509 T HA 0.444 4.795 4.350 0.001 0.000 0.288 509 T C -1.878 172.822 174.700 0.000 0.000 1.045 509 T CA -1.887 60.214 62.100 0.002 0.000 1.018 509 T CB 2.106 70.971 68.868 -0.005 0.000 1.151 509 T HN -0.123 nan 8.240 nan 0.000 0.529 510 P HA -0.031 nan 4.420 nan 0.000 0.216 510 P C 0.631 177.928 177.300 -0.005 0.000 1.150 510 P CA 1.113 64.211 63.100 -0.003 0.000 0.843 510 P CB -0.003 31.696 31.700 -0.002 0.000 0.787 511 D N -1.915 118.482 120.400 -0.005 0.000 2.347 511 D HA 0.251 4.892 4.640 0.001 0.000 0.213 511 D C 1.106 177.402 176.300 -0.008 0.000 0.985 511 D CA 0.965 54.961 54.000 -0.006 0.000 0.879 511 D CB 0.127 40.923 40.800 -0.006 0.000 0.919 511 D HN 0.171 nan 8.370 nan 0.000 0.526 512 G N -0.675 108.121 108.800 -0.008 0.000 2.340 512 G HA2 0.088 4.049 3.960 0.001 0.000 0.282 512 G HA3 0.088 4.049 3.960 0.001 0.000 0.282 512 G C -1.862 173.033 174.900 -0.008 0.000 1.312 512 G CA -0.849 44.246 45.100 -0.008 0.000 0.942 512 G HN 0.145 nan 8.290 nan 0.000 0.495 513 L N 0.334 121.552 121.223 -0.007 0.000 2.305 513 L HA 0.850 5.190 4.340 0.001 0.000 0.281 513 L C -0.284 176.575 176.870 -0.018 0.000 1.085 513 L CA -0.495 54.340 54.840 -0.007 0.000 0.813 513 L CB 0.750 42.810 42.059 0.002 0.000 1.157 513 L HN 0.550 nan 8.230 nan 0.000 0.436 514 L N 5.462 126.663 121.223 -0.037 0.000 2.354 514 L HA 0.579 4.920 4.340 0.001 0.000 0.269 514 L C -0.902 175.905 176.870 -0.104 0.000 1.005 514 L CA -1.006 53.798 54.840 -0.061 0.000 0.819 514 L CB 2.247 44.264 42.059 -0.070 0.000 1.311 514 L HN 0.290 nan 8.230 nan 0.000 0.423 515 V N 3.237 123.086 119.914 -0.108 0.000 2.266 515 V HA 0.229 4.350 4.120 0.001 0.000 0.266 515 V C -2.043 173.927 176.094 -0.207 0.000 1.036 515 V CA -1.444 60.761 62.300 -0.160 0.000 0.828 515 V CB 0.819 32.607 31.823 -0.058 0.000 1.081 515 V HN 0.575 nan 8.190 nan 0.000 0.449 516 P HA 0.073 nan 4.420 nan 0.000 0.266 516 P C -0.481 176.704 177.300 -0.191 0.000 1.193 516 P CA 0.341 63.265 63.100 -0.294 0.000 0.770 516 P CB 1.369 32.829 31.700 -0.400 0.000 0.836 517 V N 4.362 124.270 119.914 -0.010 0.000 2.495 517 V HA 0.348 4.469 4.120 0.001 0.000 0.298 517 V C 0.562 176.745 176.094 0.149 0.000 1.031 517 V CA -0.646 61.717 62.300 0.106 0.000 0.871 517 V CB 1.503 33.384 31.823 0.096 0.000 0.988 517 V HN 0.374 nan 8.190 nan 0.000 0.432 518 I N 5.593 126.299 120.570 0.227 0.000 2.336 518 I HA 0.464 4.635 4.170 0.001 0.000 0.292 518 I C 0.232 176.432 176.117 0.138 0.000 0.991 518 I CA -0.629 60.778 61.300 0.179 0.000 1.227 518 I CB 1.047 39.175 38.000 0.213 0.000 1.366 518 I HN 0.440 nan 8.210 nan 0.000 0.466 519 R N 5.660 126.172 120.500 0.020 0.000 2.357 519 R HA 0.237 4.578 4.340 0.001 0.000 0.296 519 R C 0.057 176.425 176.300 0.112 0.000 1.052 519 R CA -0.473 55.556 56.100 -0.118 0.000 0.988 519 R CB 0.397 30.493 30.300 -0.341 0.000 1.025 519 R HN 0.633 nan 8.270 nan 0.000 0.469 520 N N 0.794 119.715 118.700 0.368 0.000 2.727 520 N HA -0.153 4.588 4.740 0.001 0.000 0.251 520 N C 0.927 176.540 175.510 0.171 0.000 1.040 520 N CA 0.591 53.805 53.050 0.273 0.000 0.712 520 N CB -1.226 37.367 38.487 0.177 0.000 0.912 520 N HN 0.353 nan 8.380 nan 0.000 0.545 521 V N 0.620 120.643 119.914 0.181 0.000 2.392 521 V HA -0.291 3.830 4.120 0.001 0.000 0.249 521 V C 2.239 178.392 176.094 0.098 0.000 1.059 521 V CA 2.412 64.788 62.300 0.127 0.000 1.051 521 V CB -0.264 31.640 31.823 0.135 0.000 0.658 521 V HN 0.555 nan 8.190 nan 0.000 0.455 522 D N -0.051 120.409 120.400 0.100 0.000 2.354 522 D HA -0.259 4.382 4.640 0.001 0.000 0.216 522 D C 1.744 178.089 176.300 0.075 0.000 0.970 522 D CA 1.203 55.252 54.000 0.081 0.000 0.905 522 D CB -0.263 40.579 40.800 0.069 0.000 0.903 522 D HN 0.558 nan 8.370 nan 0.000 0.508 523 Q N -0.715 119.131 119.800 0.076 0.000 2.217 523 Q HA 0.198 4.539 4.340 0.001 0.000 0.217 523 Q C 0.021 176.052 176.000 0.053 0.000 0.844 523 Q CA -0.071 55.770 55.803 0.062 0.000 0.957 523 Q CB 0.911 29.688 28.738 0.066 0.000 1.127 523 Q HN 0.156 nan 8.270 nan 0.000 0.503 524 K N 0.327 120.760 120.400 0.054 0.000 2.221 524 K HA 0.425 4.746 4.320 0.001 0.000 0.243 524 K C -0.249 176.374 176.600 0.037 0.000 0.968 524 K CA -0.490 55.824 56.287 0.044 0.000 0.846 524 K CB 1.854 34.382 32.500 0.048 0.000 1.141 524 K HN -0.023 nan 8.250 nan 0.000 0.434 525 S N 0.523 116.242 115.700 0.032 0.000 2.730 525 S HA 0.262 4.732 4.470 0.001 0.000 0.284 525 S C 1.277 175.896 174.600 0.031 0.000 1.153 525 S CA -0.758 57.460 58.200 0.030 0.000 0.995 525 S CB 0.484 63.702 63.200 0.030 0.000 1.058 525 S HN 0.585 nan 8.310 nan 0.000 0.552 526 L N 0.189 121.436 121.223 0.040 0.000 2.083 526 L HA -0.071 4.269 4.340 0.001 0.000 0.209 526 L C 2.210 179.099 176.870 0.031 0.000 1.083 526 L CA 1.173 56.040 54.840 0.045 0.000 0.752 526 L CB -0.643 41.469 42.059 0.088 0.000 0.899 526 L HN 0.669 nan 8.230 nan 0.000 0.433 527 L N -1.243 119.997 121.223 0.029 0.000 2.270 527 L HA -0.112 4.229 4.340 0.001 0.000 0.210 527 L C 2.559 179.435 176.870 0.011 0.000 1.104 527 L CA 0.609 55.457 54.840 0.014 0.000 0.804 527 L CB -0.352 41.714 42.059 0.011 0.000 0.937 527 L HN 0.326 nan 8.230 nan 0.000 0.450 528 Q N 0.250 120.060 119.800 0.017 0.000 2.016 528 Q HA -0.172 4.169 4.340 0.001 0.000 0.200 528 Q C 2.370 178.378 176.000 0.015 0.000 0.978 528 Q CA 1.343 57.157 55.803 0.018 0.000 0.833 528 Q CB -0.132 28.620 28.738 0.024 0.000 0.895 528 Q HN 0.488 nan 8.270 nan 0.000 0.427 529 L N 0.202 121.433 121.223 0.012 0.000 2.083 529 L HA -0.180 4.161 4.340 0.001 0.000 0.209 529 L C 2.515 179.367 176.870 -0.029 0.000 1.083 529 L CA 0.932 55.771 54.840 -0.002 0.000 0.752 529 L CB -0.620 41.439 42.059 -0.001 0.000 0.899 529 L HN 0.217 nan 8.230 nan 0.000 0.433 530 A N 0.042 122.847 122.820 -0.024 0.000 1.933 530 A HA -0.142 4.179 4.320 0.001 0.000 0.218 530 A C 2.537 180.106 177.584 -0.026 0.000 1.175 530 A CA 1.687 53.702 52.037 -0.037 0.000 0.628 530 A CB -0.594 18.392 19.000 -0.024 0.000 0.814 530 A HN 0.402 nan 8.150 nan 0.000 0.444 531 A N -0.383 122.432 122.820 -0.008 0.000 1.841 531 A HA -0.173 4.148 4.320 0.001 0.000 0.214 531 A C 2.040 179.635 177.584 0.017 0.000 1.195 531 A CA 1.758 53.798 52.037 0.004 0.000 0.611 531 A CB -0.645 18.360 19.000 0.009 0.000 0.835 531 A HN 0.613 nan 8.150 nan 0.000 0.443 532 E N -0.318 119.896 120.200 0.024 0.000 2.077 532 E HA -0.141 4.210 4.350 0.001 0.000 0.193 532 E C 2.193 178.844 176.600 0.085 0.000 0.989 532 E CA 1.045 57.476 56.400 0.052 0.000 0.800 532 E CB -0.263 29.470 29.700 0.054 0.000 0.746 532 E HN 0.537 nan 8.360 nan 0.000 0.452 533 A N 1.237 124.069 122.820 0.020 0.000 1.892 533 A HA -0.216 4.105 4.320 0.001 0.000 0.218 533 A C 2.410 180.065 177.584 0.118 0.000 1.188 533 A CA 2.172 54.184 52.037 -0.041 0.000 0.631 533 A CB -0.963 17.822 19.000 -0.360 0.000 0.822 533 A HN 0.423 nan 8.150 nan 0.000 0.447 534 A N -0.593 122.253 122.820 0.044 0.000 1.902 534 A HA -0.201 4.120 4.320 0.001 0.000 0.217 534 A C 2.074 179.709 177.584 0.085 0.000 1.181 534 A CA 1.896 53.969 52.037 0.060 0.000 0.623 534 A CB -0.589 18.423 19.000 0.021 0.000 0.818 534 A HN 0.705 nan 8.150 nan 0.000 0.443 535 E N -0.086 120.160 120.200 0.078 0.000 2.031 535 E HA -0.183 4.168 4.350 0.001 0.000 0.193 535 E C 1.973 178.626 176.600 0.087 0.000 0.994 535 E CA 1.313 57.753 56.400 0.067 0.000 0.800 535 E CB -0.252 29.482 29.700 0.056 0.000 0.752 535 E HN 0.608 nan 8.360 nan 0.000 0.447 536 L N 0.430 121.734 121.223 0.135 0.000 2.127 536 L HA -0.182 4.159 4.340 0.001 0.000 0.211 536 L C 2.675 179.607 176.870 0.104 0.000 1.089 536 L CA 1.017 55.932 54.840 0.125 0.000 0.757 536 L CB -0.462 41.715 42.059 0.198 0.000 0.899 536 L HN 0.245 nan 8.230 nan 0.000 0.434 537 A N 0.179 123.112 122.820 0.188 0.000 1.898 537 A HA -0.201 4.120 4.320 0.001 0.000 0.216 537 A C 2.430 180.055 177.584 0.068 0.000 1.181 537 A CA 1.913 54.037 52.037 0.145 0.000 0.620 537 A CB -0.755 18.372 19.000 0.212 0.000 0.819 537 A HN 0.428 nan 8.150 nan 0.000 0.442 538 E N 0.540 120.776 120.200 0.061 0.000 2.047 538 E HA -0.213 4.138 4.350 0.001 0.000 0.191 538 E C 1.983 178.597 176.600 0.024 0.000 0.987 538 E CA 1.706 58.127 56.400 0.035 0.000 0.799 538 E CB -0.703 29.016 29.700 0.031 0.000 0.752 538 E HN 0.758 nan 8.360 nan 0.000 0.449 539 K N 0.003 120.418 120.400 0.025 0.000 2.103 539 K HA 0.007 4.328 4.320 0.001 0.000 0.207 539 K C 2.576 179.177 176.600 0.002 0.000 1.048 539 K CA 1.097 57.391 56.287 0.013 0.000 0.930 539 K CB -0.231 32.277 32.500 0.013 0.000 0.716 539 K HN 0.372 nan 8.250 nan 0.000 0.444 540 A N 1.542 124.360 122.820 -0.004 0.000 1.877 540 A HA -0.168 4.153 4.320 0.001 0.000 0.216 540 A C 2.039 179.617 177.584 -0.010 0.000 1.186 540 A CA 1.364 53.389 52.037 -0.021 0.000 0.620 540 A CB -0.385 18.587 19.000 -0.046 0.000 0.822 540 A HN 0.190 nan 8.150 nan 0.000 0.443 541 R N -0.083 120.418 120.500 0.001 0.000 2.148 541 R HA -0.020 4.321 4.340 0.001 0.000 0.227 541 R C 1.329 177.630 176.300 0.002 0.000 1.103 541 R CA 1.320 57.422 56.100 0.003 0.000 0.983 541 R CB -0.160 30.145 30.300 0.009 0.000 0.874 541 R HN 0.458 nan 8.270 nan 0.000 0.451 542 S N 0.439 116.141 115.700 0.003 0.000 2.597 542 S HA 0.112 4.583 4.470 0.001 0.000 0.224 542 S C 0.070 174.670 174.600 0.000 0.000 0.955 542 S CA -0.136 58.065 58.200 0.003 0.000 0.933 542 S CB 0.396 63.599 63.200 0.005 0.000 0.788 542 S HN 0.156 nan 8.310 nan 0.000 0.488 543 K N 0.032 120.431 120.400 -0.003 0.000 3.185 543 K HA -0.238 4.082 4.320 0.001 0.000 0.298 543 K C 0.953 177.551 176.600 -0.003 0.000 1.178 543 K CA 1.487 57.771 56.287 -0.004 0.000 0.882 543 K CB -2.330 30.168 32.500 -0.003 0.000 1.218 543 K HN 0.484 nan 8.250 nan 0.000 0.454 544 K N 0.412 120.811 120.400 -0.002 0.000 2.437 544 K HA 0.298 4.618 4.320 0.001 0.000 0.198 544 K C 0.221 176.820 176.600 -0.001 0.000 1.024 544 K CA 0.540 56.827 56.287 -0.000 0.000 1.148 544 K CB 0.127 32.628 32.500 0.003 0.000 0.860 544 K HN 0.207 nan 8.250 nan 0.000 0.515 545 L N 1.589 122.809 121.223 -0.006 0.000 2.260 545 L HA 0.569 4.910 4.340 0.001 0.000 0.289 545 L C 0.641 177.505 176.870 -0.009 0.000 1.057 545 L CA -0.652 54.183 54.840 -0.010 0.000 0.811 545 L CB 1.129 43.175 42.059 -0.021 0.000 1.184 545 L HN 0.222 nan 8.230 nan 0.000 0.429 546 G N 3.500 112.296 108.800 -0.006 0.000 2.390 546 G HA2 0.421 4.381 3.960 0.001 0.000 0.270 546 G HA3 0.421 4.381 3.960 0.001 0.000 0.270 546 G C 0.929 175.825 174.900 -0.007 0.000 1.211 546 G CA -0.017 45.080 45.100 -0.005 0.000 0.842 546 G HN 1.106 nan 8.290 nan 0.000 0.519 547 A N 2.370 125.187 122.820 -0.005 0.000 2.023 547 A HA -0.267 4.054 4.320 0.001 0.000 0.223 547 A C 2.011 179.594 177.584 -0.002 0.000 1.180 547 A CA 2.570 54.605 52.037 -0.003 0.000 0.659 547 A CB -0.611 18.390 19.000 0.001 0.000 0.817 547 A HN 0.775 nan 8.150 nan 0.000 0.466 548 D N 0.002 120.400 120.400 -0.003 0.000 2.126 548 D HA -0.130 4.511 4.640 0.001 0.000 0.190 548 D C 1.768 178.064 176.300 -0.007 0.000 1.001 548 D CA 2.091 56.088 54.000 -0.005 0.000 0.841 548 D CB -0.319 40.476 40.800 -0.008 0.000 0.949 548 D HN 0.416 nan 8.370 nan 0.000 0.446 549 A N -0.951 121.864 122.820 -0.009 0.000 2.248 549 A HA 0.063 4.384 4.320 0.001 0.000 0.210 549 A C 1.814 179.392 177.584 -0.010 0.000 1.174 549 A CA 0.576 52.607 52.037 -0.010 0.000 0.750 549 A CB -0.566 18.428 19.000 -0.009 0.000 0.780 549 A HN 0.378 nan 8.150 nan 0.000 0.478 550 M N -0.772 118.825 119.600 -0.006 0.000 2.576 550 M HA 0.267 4.748 4.480 0.001 0.000 0.322 550 M C -0.110 176.204 176.300 0.022 0.000 1.184 550 M CA 0.342 55.641 55.300 -0.003 0.000 0.967 550 M CB 0.402 32.996 32.600 -0.011 0.000 1.372 550 M HN 0.348 nan 8.290 nan 0.000 0.509 551 Q N -1.365 118.455 119.800 0.034 0.000 2.433 551 Q HA 0.675 5.016 4.340 0.001 0.000 0.279 551 Q C 0.412 176.473 176.000 0.102 0.000 1.105 551 Q CA 0.019 55.856 55.803 0.058 0.000 0.815 551 Q CB 2.148 30.910 28.738 0.040 0.000 1.403 551 Q HN 0.361 nan 8.270 nan 0.000 0.435 552 G N 0.390 109.274 108.800 0.138 0.000 2.225 552 G HA2 -0.164 3.797 3.960 0.001 0.000 0.264 552 G HA3 -0.164 3.797 3.960 0.001 0.000 0.264 552 G C -0.030 175.085 174.900 0.358 0.000 1.060 552 G CA 0.179 45.418 45.100 0.231 0.000 0.833 552 G HN 0.729 nan 8.290 nan 0.000 0.498 553 A N -1.531 121.445 122.820 0.261 0.000 2.304 553 A HA 0.657 4.978 4.320 0.001 0.000 0.271 553 A C 1.429 179.155 177.584 0.237 0.000 1.091 553 A CA 0.354 52.558 52.037 0.278 0.000 0.812 553 A CB 0.797 19.921 19.000 0.206 0.000 1.056 553 A HN 1.013 nan 8.150 nan 0.000 0.489 554 C N -0.799 118.635 119.300 0.224 0.000 2.935 554 C HA 0.508 4.969 4.460 0.001 0.000 0.308 554 C C 0.190 175.343 174.990 0.271 0.000 1.263 554 C CA -0.007 59.104 59.018 0.154 0.000 1.738 554 C CB -1.525 26.240 27.740 0.042 0.000 2.237 554 C HN 0.704 nan 8.230 nan 0.000 0.600 555 F N -0.104 119.904 119.950 0.096 0.000 2.693 555 F HA 0.529 5.057 4.527 0.001 0.000 0.309 555 F C -1.147 174.727 175.800 0.123 0.000 1.129 555 F CA -0.120 57.939 58.000 0.099 0.000 0.948 555 F CB 1.135 40.200 39.000 0.107 0.000 1.315 555 F HN -0.198 nan 8.300 nan 0.000 0.447 556 T N 4.665 119.083 114.554 -0.225 0.000 2.893 556 T HA 0.634 4.985 4.350 0.001 0.000 0.293 556 T C -0.903 173.748 174.700 -0.081 0.000 1.027 556 T CA -0.465 61.615 62.100 -0.033 0.000 0.988 556 T CB 1.646 70.489 68.868 -0.042 0.000 1.043 556 T HN 0.435 nan 8.240 nan 0.000 0.461 557 I N 1.955 122.621 120.570 0.161 0.000 2.404 557 I HA 0.505 4.676 4.170 0.001 0.000 0.293 557 I C 0.093 176.338 176.117 0.213 0.000 0.992 557 I CA -0.628 60.788 61.300 0.193 0.000 1.149 557 I CB 1.887 40.053 38.000 0.278 0.000 1.315 557 I HN 0.488 nan 8.210 nan 0.000 0.446 558 S N 4.404 120.235 115.700 0.218 0.000 2.669 558 S HA 0.349 4.820 4.470 0.001 0.000 0.315 558 S C -0.639 174.162 174.600 0.334 0.000 1.106 558 S CA -0.403 57.967 58.200 0.283 0.000 1.107 558 S CB 0.952 64.352 63.200 0.333 0.000 0.990 558 S HN 0.593 nan 8.310 nan 0.000 0.471 559 S N 5.136 121.009 115.700 0.290 0.000 2.438 559 S HA 0.527 4.998 4.470 0.001 0.000 0.316 559 S C 0.403 175.137 174.600 0.223 0.000 1.084 559 S CA -0.728 57.635 58.200 0.273 0.000 1.107 559 S CB 0.284 63.637 63.200 0.255 0.000 0.981 559 S HN 0.808 nan 8.310 nan 0.000 0.466 560 L N 4.646 125.894 121.223 0.042 0.000 2.808 560 L HA 0.326 4.667 4.340 0.001 0.000 0.246 560 L C 2.336 179.016 176.870 -0.316 0.000 1.153 560 L CA -0.018 54.648 54.840 -0.290 0.000 0.956 560 L CB -0.283 41.520 42.059 -0.426 0.000 1.270 560 L HN 0.836 nan 8.230 nan 0.000 0.528 561 G N 0.854 109.633 108.800 -0.035 0.000 2.507 561 G HA2 -0.327 3.634 3.960 0.001 0.000 0.221 561 G HA3 -0.327 3.634 3.960 0.001 0.000 0.221 561 G C 1.225 176.123 174.900 -0.004 0.000 1.119 561 G CA 1.416 46.527 45.100 0.019 0.000 0.751 561 G HN 0.719 nan 8.290 nan 0.000 0.574 562 H N -1.103 117.980 119.070 0.021 0.000 2.559 562 H HA 0.333 4.890 4.556 0.001 0.000 0.273 562 H C 1.998 177.325 175.328 -0.001 0.000 1.000 562 H CA 0.764 56.819 56.048 0.012 0.000 1.195 562 H CB -0.102 29.669 29.762 0.016 0.000 1.368 562 H HN 0.452 nan 8.280 nan 0.000 0.592 563 I N -0.743 119.642 120.570 -0.308 0.000 3.345 563 I HA 0.430 4.601 4.170 0.001 0.000 0.258 563 I C 1.167 177.209 176.117 -0.126 0.000 1.134 563 I CA 0.506 61.689 61.300 -0.195 0.000 1.457 563 I CB 0.743 38.580 38.000 -0.272 0.000 1.425 563 I HN 0.503 nan 8.210 nan 0.000 0.461 564 G N -0.353 108.360 108.800 -0.145 0.000 2.343 564 G HA2 0.439 4.400 3.960 0.001 0.000 0.289 564 G HA3 0.439 4.400 3.960 0.001 0.000 0.289 564 G C -0.765 174.087 174.900 -0.080 0.000 1.295 564 G CA -0.076 44.975 45.100 -0.081 0.000 0.869 564 G HN 0.738 nan 8.290 nan 0.000 0.522 565 G N -2.576 106.199 108.800 -0.043 0.000 2.650 565 G HA2 0.360 4.320 3.960 0.001 0.000 0.686 565 G HA3 0.360 4.320 3.960 0.001 0.000 0.686 565 G C 0.422 175.334 174.900 0.021 0.000 1.205 565 G CA 0.578 45.666 45.100 -0.021 0.000 0.781 565 G HN 1.535 nan 8.290 nan 0.000 0.648 566 T N 0.365 114.939 114.554 0.033 0.000 3.044 566 T HA 0.626 4.977 4.350 0.001 0.000 0.255 566 T C 1.030 175.786 174.700 0.093 0.000 1.073 566 T CA 2.373 64.498 62.100 0.041 0.000 1.125 566 T CB -0.235 68.633 68.868 0.001 0.000 0.908 566 T HN 2.185 nan 8.240 nan 0.000 0.480 567 A N 0.711 123.633 122.820 0.170 0.000 2.517 567 A HA 0.542 4.862 4.320 0.001 0.000 0.296 567 A C -2.015 175.836 177.584 0.445 0.000 0.983 567 A CA -1.090 51.125 52.037 0.296 0.000 0.634 567 A CB 0.191 19.266 19.000 0.125 0.000 1.341 567 A HN 0.330 nan 8.150 nan 0.000 0.438 568 F N -1.987 118.094 119.950 0.219 0.000 2.831 568 F HA 0.836 5.364 4.527 0.001 0.000 0.318 568 F C -0.107 175.827 175.800 0.224 0.000 1.174 568 F CA -0.342 57.762 58.000 0.173 0.000 0.918 568 F CB 1.215 40.264 39.000 0.082 0.000 1.364 568 F HN 0.955 nan 8.300 nan 0.000 0.475 569 T N 0.536 115.168 114.554 0.130 0.000 3.154 569 T HA 0.534 4.884 4.350 0.001 0.000 0.381 569 T C -2.667 171.980 174.700 -0.088 0.000 1.368 569 T CA -1.553 60.519 62.100 -0.047 0.000 1.155 569 T CB 0.231 69.148 68.868 0.082 0.000 1.120 569 T HN 0.617 nan 8.240 nan 0.000 0.570 570 P HA 0.345 nan 4.420 nan 0.000 0.271 570 P C -0.324 176.987 177.300 0.019 0.000 1.233 570 P CA -0.581 62.471 63.100 -0.079 0.000 0.789 570 P CB 1.109 32.684 31.700 -0.208 0.000 0.951 571 I N 0.864 121.481 120.570 0.078 0.000 2.359 571 I HA 0.125 4.296 4.170 0.001 0.000 0.294 571 I C 0.379 176.618 176.117 0.203 0.000 0.987 571 I CA -1.200 60.196 61.300 0.160 0.000 1.225 571 I CB 1.639 39.700 38.000 0.101 0.000 1.366 571 I HN 0.037 nan 8.210 nan 0.000 0.466 572 V N 6.566 126.687 119.914 0.344 0.000 2.617 572 V HA -0.092 4.028 4.120 0.001 0.000 0.304 572 V C 0.512 176.675 176.094 0.115 0.000 1.040 572 V CA 0.054 62.429 62.300 0.125 0.000 1.149 572 V CB -0.149 31.654 31.823 -0.034 0.000 0.914 572 V HN 0.636 nan 8.190 nan 0.000 0.487 573 N N 4.278 123.008 118.700 0.050 0.000 2.719 573 N HA 0.356 5.097 4.740 0.001 0.000 0.243 573 N C 0.222 175.757 175.510 0.042 0.000 1.104 573 N CA -0.054 53.029 53.050 0.055 0.000 0.981 573 N CB 1.195 39.707 38.487 0.041 0.000 1.290 573 N HN 0.842 nan 8.380 nan 0.000 0.513 574 A N 2.833 125.681 122.820 0.047 0.000 2.511 574 A HA 0.171 4.492 4.320 0.001 0.000 0.242 574 A C -0.633 176.971 177.584 0.035 0.000 1.069 574 A CA -0.663 51.390 52.037 0.027 0.000 0.763 574 A CB 0.112 19.126 19.000 0.023 0.000 1.001 574 A HN 0.426 nan 8.150 nan 0.000 0.498 575 P HA 0.072 nan 4.420 nan 0.000 0.253 575 P C 0.010 177.319 177.300 0.016 0.000 1.260 575 P CA 0.156 63.268 63.100 0.019 0.000 0.800 575 P CB 0.223 31.938 31.700 0.024 0.000 1.162 576 E N -0.413 119.803 120.200 0.025 0.000 2.410 576 E HA 0.102 4.453 4.350 0.001 0.000 0.255 576 E C 0.549 177.148 176.600 -0.002 0.000 1.194 576 E CA -0.348 56.069 56.400 0.029 0.000 0.955 576 E CB 1.213 30.935 29.700 0.038 0.000 0.988 576 E HN -0.204 nan 8.360 nan 0.000 0.461 577 V N 0.192 120.109 119.914 0.006 0.000 3.528 577 V HA 0.355 4.476 4.120 0.001 0.000 0.294 577 V C -0.443 175.645 176.094 -0.009 0.000 1.404 577 V CA 0.758 63.040 62.300 -0.031 0.000 1.065 577 V CB 0.429 32.214 31.823 -0.062 0.000 0.904 577 V HN 0.661 nan 8.190 nan 0.000 0.435 578 A N -0.011 122.813 122.820 0.007 0.000 2.612 578 A HA 0.804 5.125 4.320 0.001 0.000 0.293 578 A C -1.642 175.720 177.584 -0.370 0.000 1.075 578 A CA -0.382 51.629 52.037 -0.044 0.000 0.680 578 A CB 1.914 21.029 19.000 0.191 0.000 1.279 578 A HN 0.168 nan 8.150 nan 0.000 0.411 579 I N 0.858 121.170 120.570 -0.431 0.000 2.692 579 I HA 0.501 4.672 4.170 0.001 0.000 0.293 579 I C -1.794 174.082 176.117 -0.401 0.000 1.200 579 I CA -0.861 60.111 61.300 -0.547 0.000 1.036 579 I CB 1.564 39.422 38.000 -0.236 0.000 1.258 579 I HN 0.689 nan 8.210 nan 0.000 0.421 580 L N 7.192 128.215 121.223 -0.333 0.000 2.265 580 L HA 0.617 4.958 4.340 0.001 0.000 0.289 580 L C 0.027 176.890 176.870 -0.011 0.000 1.033 580 L CA -0.252 54.568 54.840 -0.035 0.000 0.814 580 L CB 1.157 43.356 42.059 0.233 0.000 1.203 580 L HN 0.821 nan 8.230 nan 0.000 0.423 581 G N 4.305 113.040 108.800 -0.108 0.000 2.367 581 G HA2 0.530 4.491 3.960 0.001 0.000 0.314 581 G HA3 0.530 4.491 3.960 0.001 0.000 0.314 581 G C -1.000 173.987 174.900 0.145 0.000 1.130 581 G CA -0.286 44.763 45.100 -0.086 0.000 0.864 581 G HN 0.405 nan 8.290 nan 0.000 0.486 582 V N 1.501 121.621 119.914 0.344 0.000 2.588 582 V HA 0.600 4.721 4.120 0.001 0.000 0.304 582 V C 0.047 176.328 176.094 0.311 0.000 1.042 582 V CA -0.550 61.914 62.300 0.274 0.000 0.877 582 V CB 1.543 33.493 31.823 0.213 0.000 0.996 582 V HN 0.831 nan 8.190 nan 0.000 0.425 583 S N 2.297 118.144 115.700 0.244 0.000 2.786 583 S HA 0.521 4.992 4.470 0.001 0.000 0.302 583 S C -0.315 174.345 174.600 0.100 0.000 1.080 583 S CA -0.819 57.484 58.200 0.172 0.000 0.925 583 S CB 1.234 64.557 63.200 0.205 0.000 1.325 583 S HN 0.676 nan 8.310 nan 0.000 0.576 584 K N 1.010 121.444 120.400 0.057 0.000 2.298 584 K HA 0.493 4.814 4.320 0.001 0.000 0.280 584 K C -0.465 176.166 176.600 0.051 0.000 1.032 584 K CA -0.281 56.031 56.287 0.041 0.000 0.958 584 K CB 0.624 33.132 32.500 0.013 0.000 0.978 584 K HN 0.636 nan 8.250 nan 0.000 0.472 585 A N 2.665 125.516 122.820 0.051 0.000 2.331 585 A HA 0.409 4.730 4.320 0.001 0.000 0.283 585 A C -0.749 176.857 177.584 0.037 0.000 1.142 585 A CA -0.338 51.729 52.037 0.049 0.000 0.812 585 A CB 0.587 19.618 19.000 0.052 0.000 1.074 585 A HN 0.699 nan 8.150 nan 0.000 0.497 586 S N 1.064 116.785 115.700 0.034 0.000 2.599 586 S HA 0.598 5.069 4.470 0.001 0.000 0.287 586 S C -0.520 174.097 174.600 0.027 0.000 1.105 586 S CA -0.665 57.550 58.200 0.025 0.000 0.899 586 S CB 1.421 64.632 63.200 0.018 0.000 1.100 586 S HN 0.731 nan 8.310 nan 0.000 0.482 587 M N 2.970 122.583 119.600 0.022 0.000 2.188 587 M HA 0.339 4.820 4.480 0.001 0.000 0.354 587 M C -0.763 175.550 176.300 0.022 0.000 1.342 587 M CA 0.547 55.862 55.300 0.025 0.000 1.117 587 M CB 0.162 32.775 32.600 0.021 0.000 1.670 587 M HN 0.481 nan 8.290 nan 0.000 0.466 588 Q N 5.874 125.693 119.800 0.031 0.000 2.423 588 Q HA 0.609 4.949 4.340 0.001 0.000 0.278 588 Q C -2.642 173.387 176.000 0.048 0.000 1.097 588 Q CA -1.781 54.038 55.803 0.026 0.000 0.809 588 Q CB 1.955 30.713 28.738 0.032 0.000 1.391 588 Q HN 0.425 nan 8.270 nan 0.000 0.428 589 P HA 0.259 nan 4.420 nan 0.000 0.287 589 P C -0.751 176.686 177.300 0.228 0.000 1.281 589 P CA -0.279 62.878 63.100 0.096 0.000 0.781 589 P CB 0.983 32.628 31.700 -0.093 0.000 0.903 590 V N 4.951 125.082 119.914 0.362 0.000 2.525 590 V HA 0.226 4.346 4.120 0.001 0.000 0.299 590 V C -0.042 176.323 176.094 0.451 0.000 1.034 590 V CA -0.838 61.686 62.300 0.373 0.000 0.863 590 V CB 2.202 34.142 31.823 0.195 0.000 0.999 590 V HN 0.690 nan 8.190 nan 0.000 0.423 591 W N 6.228 127.658 121.300 0.217 0.000 2.381 591 W HA 0.108 4.768 4.660 0.001 0.000 0.321 591 W C 0.572 177.033 176.519 -0.096 0.000 1.407 591 W CA 0.038 57.284 57.345 -0.165 0.000 1.274 591 W CB 0.981 30.298 29.460 -0.238 0.000 1.310 591 W HN 0.909 nan 8.180 nan 0.000 0.551 592 D N 3.647 123.712 120.400 -0.557 0.000 2.358 592 D HA 0.117 4.758 4.640 0.001 0.000 0.224 592 D C 1.350 177.289 176.300 -0.601 0.000 1.123 592 D CA 0.516 54.257 54.000 -0.433 0.000 0.833 592 D CB 0.185 40.800 40.800 -0.307 0.000 0.946 592 D HN 0.715 nan 8.370 nan 0.000 0.505 593 G N 0.962 109.094 108.800 -1.113 0.000 2.234 593 G HA2 -0.311 3.650 3.960 0.001 0.000 0.235 593 G HA3 -0.311 3.650 3.960 0.001 0.000 0.235 593 G C 1.101 175.482 174.900 -0.866 0.000 0.997 593 G CA 0.462 45.144 45.100 -0.697 0.000 0.623 593 G HN 0.434 nan 8.290 nan 0.000 0.514 594 K N -0.534 119.093 120.400 -1.288 0.000 2.620 594 K HA 0.728 5.049 4.320 0.001 0.000 0.208 594 K C 0.527 176.528 176.600 -1.000 0.000 1.582 594 K CA 1.695 57.470 56.287 -0.854 0.000 1.083 594 K CB 0.950 33.197 32.500 -0.421 0.000 1.420 594 K HN 1.389 nan 8.250 nan 0.000 0.582 595 A N -0.570 121.520 122.820 -1.218 0.000 2.564 595 A HA 0.641 4.962 4.320 0.001 0.000 0.291 595 A C -1.736 175.560 177.584 -0.479 0.000 1.102 595 A CA -0.702 50.983 52.037 -0.588 0.000 0.660 595 A CB 0.382 19.251 19.000 -0.219 0.000 1.283 595 A HN -0.013 nan 8.150 nan 0.000 0.430 596 F N 0.783 120.792 119.950 0.098 0.000 2.404 596 F HA 0.602 5.129 4.527 0.001 0.000 0.354 596 F C 0.537 176.367 175.800 0.051 0.000 1.122 596 F CA -0.002 58.092 58.000 0.155 0.000 1.080 596 F CB 1.948 41.077 39.000 0.215 0.000 1.131 596 F HN 0.489 nan 8.300 nan 0.000 0.471 597 Q N 5.676 125.596 119.800 0.201 0.000 2.271 597 Q HA 0.374 4.715 4.340 0.001 0.000 0.258 597 Q C -2.496 173.579 176.000 0.125 0.000 0.936 597 Q CA -2.540 53.327 55.803 0.107 0.000 0.909 597 Q CB 1.472 30.231 28.738 0.034 0.000 1.253 597 Q HN 0.185 nan 8.270 nan 0.000 0.440 598 P HA 0.192 nan 4.420 nan 0.000 0.276 598 P C -0.776 176.558 177.300 0.057 0.000 1.253 598 P CA -0.293 62.849 63.100 0.070 0.000 0.766 598 P CB 0.836 32.567 31.700 0.051 0.000 0.845 599 R N 2.556 123.093 120.500 0.061 0.000 2.807 599 R HA 0.507 4.848 4.340 0.001 0.000 0.276 599 R C -0.586 175.742 176.300 0.047 0.000 0.979 599 R CA -1.454 54.677 56.100 0.052 0.000 0.928 599 R CB 1.101 31.437 30.300 0.060 0.000 1.191 599 R HN 0.409 nan 8.270 nan 0.000 0.471 600 L N 3.075 124.322 121.223 0.041 0.000 2.260 600 L HA 0.396 4.736 4.340 0.001 0.000 0.289 600 L C -0.661 176.236 176.870 0.044 0.000 1.057 600 L CA 0.326 55.190 54.840 0.040 0.000 0.811 600 L CB 0.409 42.491 42.059 0.038 0.000 1.184 600 L HN 0.385 nan 8.230 nan 0.000 0.429 601 M N 6.161 125.788 119.600 0.046 0.000 2.268 601 M HA 0.346 4.826 4.480 0.001 0.000 0.344 601 M C -0.949 175.385 176.300 0.056 0.000 1.106 601 M CA -0.694 54.637 55.300 0.052 0.000 1.010 601 M CB 1.516 34.147 32.600 0.052 0.000 1.649 601 M HN 0.479 nan 8.290 nan 0.000 0.443 602 L N 6.893 128.154 121.223 0.063 0.000 2.287 602 L HA 0.617 4.958 4.340 0.001 0.000 0.287 602 L C -2.518 174.406 176.870 0.091 0.000 1.022 602 L CA -1.460 53.426 54.840 0.076 0.000 0.814 602 L CB 1.476 43.581 42.059 0.076 0.000 1.217 602 L HN 0.342 nan 8.230 nan 0.000 0.420 603 P HA 0.368 nan 4.420 nan 0.000 0.286 603 P C -1.298 176.097 177.300 0.158 0.000 1.269 603 P CA -0.113 63.064 63.100 0.129 0.000 0.787 603 P CB 0.899 32.675 31.700 0.126 0.000 0.920 604 L N 2.212 123.534 121.223 0.166 0.000 2.346 604 L HA 0.537 4.878 4.340 0.001 0.000 0.276 604 L C -0.080 176.884 176.870 0.157 0.000 1.006 604 L CA -0.343 54.590 54.840 0.154 0.000 0.817 604 L CB 1.903 44.045 42.059 0.139 0.000 1.272 604 L HN 0.241 nan 8.230 nan 0.000 0.421 605 S N 3.897 119.630 115.700 0.056 0.000 2.733 605 S HA 0.467 4.938 4.470 0.001 0.000 0.307 605 S C -0.752 173.740 174.600 -0.180 0.000 1.127 605 S CA -0.414 57.732 58.200 -0.091 0.000 1.097 605 S CB 1.534 64.637 63.200 -0.163 0.000 1.003 605 S HN 0.421 nan 8.310 nan 0.000 0.477 606 L N 3.732 124.871 121.223 -0.140 0.000 2.264 606 L HA 0.549 4.890 4.340 0.001 0.000 0.287 606 L C -0.256 176.570 176.870 -0.073 0.000 1.039 606 L CA 0.264 55.069 54.840 -0.058 0.000 0.829 606 L CB 0.787 42.880 42.059 0.057 0.000 1.211 606 L HN 0.500 nan 8.230 nan 0.000 0.427 607 S N 4.360 119.985 115.700 -0.124 0.000 2.562 607 S HA 0.645 5.116 4.470 0.001 0.000 0.275 607 S C -0.934 173.656 174.600 -0.017 0.000 1.281 607 S CA -0.233 57.890 58.200 -0.129 0.000 1.045 607 S CB 0.752 63.906 63.200 -0.077 0.000 0.962 607 S HN 0.588 nan 8.310 nan 0.000 0.503 608 Y N -0.961 119.263 120.300 -0.126 0.000 2.615 608 Y HA 0.593 5.144 4.550 0.001 0.000 0.341 608 Y C -0.875 174.903 175.900 -0.204 0.000 1.089 608 Y CA -1.587 56.426 58.100 -0.145 0.000 1.049 608 Y CB 0.614 39.017 38.460 -0.096 0.000 1.296 608 Y HN 0.396 nan 8.280 nan 0.000 0.470 609 D N 1.021 121.426 120.400 0.009 0.000 2.352 609 D HA 0.038 4.679 4.640 0.001 0.000 0.245 609 D C 0.523 176.885 176.300 0.103 0.000 1.224 609 D CA 0.348 54.297 54.000 -0.084 0.000 0.879 609 D CB 0.258 40.996 40.800 -0.103 0.000 1.057 609 D HN 0.810 nan 8.370 nan 0.000 0.491 610 H N 4.539 123.584 119.070 -0.042 0.000 2.545 610 H HA 0.061 4.618 4.556 0.002 0.000 0.282 610 H C 1.356 176.680 175.328 -0.007 0.000 1.020 610 H CA 0.937 57.020 56.048 0.057 0.000 1.243 610 H CB 0.376 30.123 29.762 -0.025 0.000 1.377 610 H HN 0.439 nan 8.280 nan 0.000 0.581 611 R N -1.030 119.485 120.500 0.026 0.000 2.115 611 R HA -0.025 4.316 4.340 0.001 0.000 0.226 611 R C 1.997 178.271 176.300 -0.043 0.000 1.100 611 R CA 1.279 57.348 56.100 -0.052 0.000 0.980 611 R CB 0.352 30.611 30.300 -0.070 0.000 0.875 611 R HN 0.151 nan 8.270 nan 0.000 0.445 612 V N 0.240 120.131 119.914 -0.039 0.000 2.788 612 V HA 0.125 4.246 4.120 0.001 0.000 0.241 612 V C 0.780 176.796 176.094 -0.130 0.000 1.083 612 V CA 0.578 62.823 62.300 -0.092 0.000 1.103 612 V CB 0.269 32.022 31.823 -0.116 0.000 0.800 612 V HN 0.058 nan 8.190 nan 0.000 0.476 613 I N 1.699 122.201 120.570 -0.114 0.000 2.354 613 I HA 0.320 4.491 4.170 0.001 0.000 0.292 613 I C -0.285 175.815 176.117 -0.028 0.000 0.989 613 I CA -0.472 60.678 61.300 -0.251 0.000 1.188 613 I CB 1.513 39.164 38.000 -0.582 0.000 1.342 613 I HN 0.385 nan 8.210 nan 0.000 0.457 614 D N 3.686 124.057 120.400 -0.049 0.000 2.388 614 D HA 0.340 4.981 4.640 0.001 0.000 0.254 614 D C 1.329 177.575 176.300 -0.090 0.000 1.111 614 D CA -0.621 53.438 54.000 0.099 0.000 0.993 614 D CB 0.959 41.816 40.800 0.095 0.000 1.118 614 D HN 0.509 nan 8.370 nan 0.000 0.502 615 G N -0.350 108.456 108.800 0.010 0.000 2.446 615 G HA2 -0.257 3.704 3.960 0.001 0.000 0.217 615 G HA3 -0.257 3.704 3.960 0.001 0.000 0.217 615 G C 1.509 176.395 174.900 -0.022 0.000 1.168 615 G CA 0.989 46.085 45.100 -0.006 0.000 0.771 615 G HN 0.638 nan 8.290 nan 0.000 0.551 616 A N 1.005 123.830 122.820 0.008 0.000 1.933 616 A HA 0.284 4.605 4.320 0.001 0.000 0.218 616 A C 2.798 180.393 177.584 0.018 0.000 1.175 616 A CA 2.212 54.259 52.037 0.018 0.000 0.628 616 A CB -0.688 18.328 19.000 0.026 0.000 0.814 616 A HN 0.801 nan 8.150 nan 0.000 0.444 617 A N -0.125 122.695 122.820 -0.000 0.000 1.898 617 A HA 0.186 4.507 4.320 0.001 0.000 0.216 617 A C 2.500 180.183 177.584 0.165 0.000 1.181 617 A CA 1.996 54.079 52.037 0.077 0.000 0.620 617 A CB -0.974 18.032 19.000 0.010 0.000 0.819 617 A HN 1.014 nan 8.150 nan 0.000 0.442 618 A N -0.152 122.645 122.820 -0.039 0.000 1.898 618 A HA 0.194 4.515 4.320 0.001 0.000 0.216 618 A C 2.495 180.097 177.584 0.030 0.000 1.181 618 A CA 1.979 53.967 52.037 -0.082 0.000 0.620 618 A CB -0.994 17.591 19.000 -0.692 0.000 0.819 618 A HN 1.042 nan 8.150 nan 0.000 0.442 619 A N -0.395 122.442 122.820 0.029 0.000 1.933 619 A HA -0.171 4.150 4.320 0.001 0.000 0.218 619 A C 2.236 179.859 177.584 0.066 0.000 1.175 619 A CA 1.768 53.842 52.037 0.062 0.000 0.628 619 A CB -0.464 18.569 19.000 0.056 0.000 0.814 619 A HN 0.539 nan 8.150 nan 0.000 0.444 620 R N -1.938 118.602 120.500 0.067 0.000 2.092 620 R HA -0.112 4.229 4.340 0.001 0.000 0.231 620 R C 1.915 178.242 176.300 0.045 0.000 1.119 620 R CA 1.645 57.777 56.100 0.053 0.000 0.970 620 R CB -0.382 29.957 30.300 0.065 0.000 0.864 620 R HN 0.531 nan 8.270 nan 0.000 0.440 621 F N 1.006 120.877 119.950 -0.131 0.000 2.113 621 F HA -0.185 4.343 4.527 0.002 0.000 0.297 621 F C 2.315 178.009 175.800 -0.178 0.000 1.103 621 F CA 2.117 59.949 58.000 -0.280 0.000 1.248 621 F CB -0.534 38.057 39.000 -0.682 0.000 0.999 621 F HN 0.079 nan 8.300 nan 0.000 0.475 622 T N -1.643 113.025 114.554 0.189 0.000 2.867 622 T HA -0.166 4.185 4.350 0.001 0.000 0.268 622 T C 2.105 176.813 174.700 0.015 0.000 1.057 622 T CA 1.213 63.387 62.100 0.124 0.000 1.136 622 T CB -0.479 68.479 68.868 0.150 0.000 0.874 622 T HN 0.244 nan 8.240 nan 0.000 0.466 623 K N 0.960 121.365 120.400 0.008 0.000 2.002 623 K HA -0.111 4.210 4.320 0.001 0.000 0.209 623 K C 2.643 179.209 176.600 -0.056 0.000 1.048 623 K CA 0.901 57.184 56.287 -0.007 0.000 0.930 623 K CB -0.141 32.362 32.500 0.006 0.000 0.714 623 K HN 0.136 nan 8.250 nan 0.000 0.438 624 R N 0.902 121.338 120.500 -0.107 0.000 2.096 624 R HA -0.166 4.174 4.340 0.001 0.000 0.240 624 R C 2.364 178.555 176.300 -0.183 0.000 1.139 624 R CA 0.980 56.992 56.100 -0.146 0.000 0.952 624 R CB -1.060 29.114 30.300 -0.209 0.000 0.854 624 R HN 0.260 nan 8.270 nan 0.000 0.436 625 L N 0.462 121.526 121.223 -0.265 0.000 2.083 625 L HA -0.031 4.310 4.340 0.001 0.000 0.209 625 L C 2.136 178.945 176.870 -0.101 0.000 1.083 625 L CA 2.145 56.851 54.840 -0.224 0.000 0.752 625 L CB -1.034 40.877 42.059 -0.245 0.000 0.899 625 L HN 0.235 nan 8.230 nan 0.000 0.433 626 G N -1.296 107.470 108.800 -0.058 0.000 2.422 626 G HA2 -0.252 3.709 3.960 0.001 0.000 0.218 626 G HA3 -0.252 3.709 3.960 0.001 0.000 0.218 626 G C 1.260 176.141 174.900 -0.033 0.000 1.146 626 G CA 0.800 45.889 45.100 -0.020 0.000 0.769 626 G HN 0.402 nan 8.290 nan 0.000 0.547 627 D N 0.471 120.841 120.400 -0.049 0.000 2.117 627 D HA -0.043 4.598 4.640 0.001 0.000 0.198 627 D C 2.626 178.881 176.300 -0.075 0.000 0.982 627 D CA 0.437 54.406 54.000 -0.052 0.000 0.828 627 D CB -0.207 40.562 40.800 -0.052 0.000 0.967 627 D HN 0.287 nan 8.370 nan 0.000 0.464 628 L N 0.146 121.309 121.223 -0.100 0.000 2.109 628 L HA -0.064 4.277 4.340 0.001 0.000 0.207 628 L C 2.414 179.215 176.870 -0.114 0.000 1.086 628 L CA 0.563 55.324 54.840 -0.132 0.000 0.760 628 L CB -0.212 41.751 42.059 -0.161 0.000 0.910 628 L HN 0.031 nan 8.230 nan 0.000 0.437 629 L N -0.660 120.515 121.223 -0.079 0.000 2.240 629 L HA -0.068 4.273 4.340 0.001 0.000 0.211 629 L C 2.744 179.588 176.870 -0.043 0.000 1.106 629 L CA 0.649 55.457 54.840 -0.053 0.000 0.793 629 L CB -0.610 41.437 42.059 -0.020 0.000 0.927 629 L HN 0.198 nan 8.230 nan 0.000 0.446 630 A N -1.081 121.714 122.820 -0.041 0.000 2.015 630 A HA -0.148 4.173 4.320 0.001 0.000 0.219 630 A C 0.726 178.279 177.584 -0.051 0.000 1.163 630 A CA 1.288 53.306 52.037 -0.031 0.000 0.646 630 A CB -0.073 18.913 19.000 -0.023 0.000 0.806 630 A HN 0.330 nan 8.150 nan 0.000 0.448 631 D N -1.532 118.821 120.400 -0.079 0.000 2.472 631 D HA 0.240 4.880 4.640 0.001 0.000 0.248 631 D C 0.168 176.377 176.300 -0.151 0.000 1.271 631 D CA -0.516 53.422 54.000 -0.104 0.000 0.888 631 D CB 0.204 40.952 40.800 -0.088 0.000 1.337 631 D HN -0.010 nan 8.370 nan 0.000 0.526 632 I N 2.392 122.852 120.570 -0.184 0.000 2.800 632 I HA -0.115 4.056 4.170 0.001 0.000 0.266 632 I C 1.920 177.884 176.117 -0.254 0.000 1.249 632 I CA 1.172 62.334 61.300 -0.230 0.000 1.458 632 I CB 0.043 37.889 38.000 -0.255 0.000 1.093 632 I HN 0.243 nan 8.210 nan 0.000 0.466 633 R N 0.016 120.381 120.500 -0.224 0.000 2.237 633 R HA -0.006 4.335 4.340 0.001 0.000 0.219 633 R C 2.178 178.365 176.300 -0.188 0.000 1.080 633 R CA 0.926 56.909 56.100 -0.195 0.000 0.995 633 R CB -0.432 29.777 30.300 -0.153 0.000 0.875 633 R HN 0.414 nan 8.270 nan 0.000 0.462 634 A N 1.069 123.768 122.820 -0.201 0.000 2.121 634 A HA -0.068 4.253 4.320 0.001 0.000 0.218 634 A C 1.968 179.354 177.584 -0.329 0.000 1.154 634 A CA 0.805 52.723 52.037 -0.198 0.000 0.679 634 A CB -0.331 18.568 19.000 -0.169 0.000 0.795 634 A HN 0.204 nan 8.150 nan 0.000 0.458 635 I N -0.753 119.533 120.570 -0.473 0.000 2.756 635 I HA -0.162 4.009 4.170 0.001 0.000 0.262 635 I C 1.584 177.482 176.117 -0.364 0.000 1.225 635 I CA 0.464 61.313 61.300 -0.751 0.000 1.472 635 I CB 0.049 37.690 38.000 -0.598 0.000 1.094 635 I HN 0.208 nan 8.210 nan 0.000 0.454 636 L N 0.023 121.121 121.223 -0.208 0.000 2.554 636 L HA 0.094 4.435 4.340 0.001 0.000 0.226 636 L C 0.749 177.592 176.870 -0.044 0.000 1.137 636 L CA 0.855 55.634 54.840 -0.101 0.000 0.863 636 L CB -0.623 41.377 42.059 -0.099 0.000 0.985 636 L HN 0.080 nan 8.230 nan 0.000 0.451 637 L N 0.000 121.201 121.223 -0.036 0.000 2.949 637 L HA 0.000 4.341 4.340 0.001 0.000 0.249 637 L CA 0.000 54.842 54.840 0.004 0.000 0.813 637 L CB 0.000 42.055 42.059 -0.007 0.000 0.961 637 L HN 0.000 nan 8.230 nan 0.000 0.502