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 1yae_1_A DATA FIRST_RESID 421 DATA SEQUENCE PANITDSLSN RSLIVTTILE EPYVLFKKSD KPLYGNDRFE GYCIDLLREL DATA SEQUENCE STILGFTYEI RLVEDGKYGA QDDVNGQWNG MVRELIDHKA DLAVAPLAIT DATA SEQUENCE YVREKVIDFS KPFMTLGISI LYRKXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXIDS DATA SEQUENCE ADDLAKQTKI EYGAVEDGAT MTFFKKSKIS TYDKMWAFMS SRRQSVLVKS DATA SEQUENCE NEEGIQRVLT SDYAFLMEST TIEFVTQRNc NLTQIGGLID SKGYGVGTPM DATA SEQUENCE GSPYRDKITI AILQLQEEGK LHMMKEKWWR GNGc 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 421 P HA 0.000 nan 4.420 nan 0.000 0.216 421 P C 0.000 177.307 177.300 0.012 0.000 1.155 421 P CA 0.000 63.106 63.100 0.010 0.000 0.800 421 P CB 0.000 31.706 31.700 0.011 0.000 0.726 422 A N 0.238 123.067 122.820 0.014 0.000 2.485 422 A HA 0.617 4.853 4.320 -0.140 0.000 0.285 422 A C -1.444 176.153 177.584 0.021 0.000 1.045 422 A CA -0.297 51.750 52.037 0.017 0.000 0.792 422 A CB 0.734 19.745 19.000 0.018 0.000 1.307 422 A HN 0.497 nan 8.150 nan 0.000 0.406 423 N N 1.594 120.307 118.700 0.022 0.000 2.430 423 N HA 0.672 5.328 4.740 -0.140 0.000 0.292 423 N C 0.539 176.068 175.510 0.031 0.000 1.051 423 N CA -0.480 52.585 53.050 0.024 0.000 0.917 423 N CB 1.103 39.603 38.487 0.021 0.000 1.164 423 N HN 0.640 nan 8.380 nan 0.000 0.484 424 I N -1.818 118.773 120.570 0.035 0.000 4.433 424 I HA 0.307 4.393 4.170 -0.140 0.000 0.322 424 I C 0.070 176.216 176.117 0.049 0.000 1.284 424 I CA -0.250 61.077 61.300 0.046 0.000 1.269 424 I CB -0.295 37.736 38.000 0.051 0.000 1.219 424 I HN 0.178 nan 8.210 nan 0.000 0.436 425 T N 3.408 117.984 114.554 0.038 0.000 2.765 425 T HA -0.086 4.180 4.350 -0.140 0.000 0.275 425 T C 0.364 175.087 174.700 0.039 0.000 1.007 425 T CA 0.957 63.077 62.100 0.034 0.000 1.175 425 T CB -0.201 68.681 68.868 0.023 0.000 0.993 425 T HN 0.460 nan 8.240 nan 0.000 0.510 426 D N 0.960 121.386 120.400 0.044 0.000 3.070 426 D HA -0.254 4.302 4.640 -0.140 0.000 0.220 426 D C 1.628 177.969 176.300 0.068 0.000 1.176 426 D CA 1.350 55.381 54.000 0.052 0.000 0.924 426 D CB -1.297 39.525 40.800 0.036 0.000 1.124 426 D HN 0.820 nan 8.370 nan 0.000 0.411 427 S N 0.118 115.862 115.700 0.074 0.000 2.402 427 S HA -0.187 4.199 4.470 -0.140 0.000 0.233 427 S C 1.562 176.221 174.600 0.098 0.000 1.030 427 S CA 1.380 59.626 58.200 0.077 0.000 1.003 427 S CB -0.469 62.776 63.200 0.075 0.000 0.813 427 S HN 0.600 nan 8.310 nan 0.000 0.477 428 L N -1.468 119.828 121.223 0.123 0.000 2.892 428 L HA 0.656 4.912 4.340 -0.140 0.000 0.251 428 L C 1.090 178.040 176.870 0.134 0.000 1.339 428 L CA -0.440 54.480 54.840 0.134 0.000 0.900 428 L CB 0.589 42.722 42.059 0.124 0.000 1.246 428 L HN -0.001 nan 8.230 nan 0.000 0.524 429 S N 0.322 116.084 115.700 0.103 0.000 2.428 429 S HA -0.117 4.269 4.470 -0.140 0.000 0.230 429 S C 1.698 176.346 174.600 0.079 0.000 1.014 429 S CA 1.352 59.603 58.200 0.086 0.000 0.957 429 S CB -0.175 63.059 63.200 0.057 0.000 0.784 429 S HN 0.802 nan 8.310 nan 0.000 0.499 430 N N 0.377 119.123 118.700 0.076 0.000 2.331 430 N HA -0.023 4.633 4.740 -0.140 0.000 0.180 430 N C 0.075 175.627 175.510 0.070 0.000 1.019 430 N CA 0.348 53.436 53.050 0.064 0.000 0.881 430 N CB 0.130 38.652 38.487 0.059 0.000 0.972 430 N HN 0.167 nan 8.380 nan 0.000 0.435 431 R N 0.794 121.343 120.500 0.082 0.000 2.490 431 R HA 0.128 4.384 4.340 -0.140 0.000 0.280 431 R C -0.354 175.992 176.300 0.077 0.000 1.077 431 R CA -0.103 56.032 56.100 0.059 0.000 1.065 431 R CB 1.151 31.435 30.300 -0.027 0.000 1.003 431 R HN 0.094 nan 8.270 nan 0.000 0.470 432 S N 2.738 118.472 115.700 0.057 0.000 2.478 432 S HA 0.624 5.010 4.470 -0.140 0.000 0.312 432 S C -0.770 173.858 174.600 0.047 0.000 1.094 432 S CA -0.924 57.323 58.200 0.078 0.000 1.081 432 S CB 1.066 64.299 63.200 0.055 0.000 1.007 432 S HN 0.153 nan 8.310 nan 0.000 0.475 433 L N 2.663 123.937 121.223 0.086 0.000 2.330 433 L HA 0.612 4.869 4.340 -0.140 0.000 0.271 433 L C -0.223 176.686 176.870 0.065 0.000 1.013 433 L CA -1.144 53.696 54.840 0.001 0.000 0.816 433 L CB 1.609 43.550 42.059 -0.196 0.000 1.287 433 L HN 0.911 nan 8.230 nan 0.000 0.435 434 I N 2.426 123.006 120.570 0.018 0.000 2.354 434 I HA 0.441 4.527 4.170 -0.140 0.000 0.286 434 I C -1.069 175.045 176.117 -0.005 0.000 1.007 434 I CA -0.537 60.778 61.300 0.026 0.000 1.167 434 I CB 1.135 39.146 38.000 0.018 0.000 1.320 434 I HN 0.204 nan 8.210 nan 0.000 0.458 435 V N 6.218 126.136 119.914 0.008 0.000 2.370 435 V HA 0.301 4.337 4.120 -0.140 0.000 0.283 435 V C 0.405 176.449 176.094 -0.084 0.000 1.023 435 V CA -0.442 61.830 62.300 -0.048 0.000 0.857 435 V CB 1.334 33.128 31.823 -0.047 0.000 0.985 435 V HN 0.750 nan 8.190 nan 0.000 0.443 436 T N 3.715 118.210 114.554 -0.099 0.000 2.882 436 T HA 0.605 4.871 4.350 -0.140 0.000 0.287 436 T C -0.159 174.445 174.700 -0.160 0.000 0.992 436 T CA 0.140 62.169 62.100 -0.117 0.000 1.076 436 T CB 1.275 70.087 68.868 -0.092 0.000 0.961 436 T HN 0.986 nan 8.240 nan 0.000 0.490 437 T N 2.957 117.392 114.554 -0.199 0.000 2.731 437 T HA 0.672 4.939 4.350 -0.140 0.000 0.300 437 T C -1.852 172.703 174.700 -0.242 0.000 1.283 437 T CA -0.633 61.325 62.100 -0.237 0.000 1.005 437 T CB 1.286 69.976 68.868 -0.296 0.000 1.420 437 T HN 0.626 nan 8.240 nan 0.000 0.503 438 I N 1.164 121.576 120.570 -0.263 0.000 2.828 438 I HA 0.615 4.701 4.170 -0.140 0.000 0.302 438 I C -1.289 174.751 176.117 -0.129 0.000 1.101 438 I CA -1.167 59.988 61.300 -0.243 0.000 1.031 438 I CB 1.899 39.598 38.000 -0.501 0.000 1.231 438 I HN 0.670 nan 8.210 nan 0.000 0.427 439 L N 5.345 126.555 121.223 -0.023 0.000 2.361 439 L HA 0.471 4.727 4.340 -0.140 0.000 0.278 439 L C -0.687 176.228 176.870 0.074 0.000 1.113 439 L CA 0.088 54.962 54.840 0.058 0.000 0.849 439 L CB 0.450 42.601 42.059 0.154 0.000 1.155 439 L HN 0.565 nan 8.230 nan 0.000 0.452 440 E N 2.486 122.733 120.200 0.079 0.000 2.522 440 E HA 0.129 4.396 4.350 -0.140 0.000 0.315 440 E C -1.097 175.549 176.600 0.077 0.000 0.917 440 E CA -0.444 56.032 56.400 0.127 0.000 0.796 440 E CB 1.274 31.092 29.700 0.197 0.000 1.323 440 E HN 0.500 nan 8.360 nan 0.000 0.397 441 E N 4.756 124.944 120.200 -0.019 0.000 2.360 441 E HA 0.229 4.495 4.350 -0.140 0.000 0.269 441 E C -1.755 174.426 176.600 -0.700 0.000 1.022 441 E CA -1.701 54.532 56.400 -0.278 0.000 0.887 441 E CB 0.788 30.412 29.700 -0.128 0.000 0.990 441 E HN 0.232 nan 8.360 nan 0.000 0.426 442 P HA 0.113 nan 4.420 nan 0.000 0.257 442 P C -0.568 176.185 177.300 -0.911 0.000 1.737 442 P CA -0.002 62.474 63.100 -1.040 0.000 1.130 442 P CB -0.017 30.922 31.700 -1.269 0.000 1.572 443 Y N -0.314 119.735 120.300 -0.418 0.000 2.206 443 Y HA 0.059 4.522 4.550 -0.145 0.000 0.292 443 Y C 1.303 177.030 175.900 -0.288 0.000 1.123 443 Y CA 0.848 58.805 58.100 -0.239 0.000 1.142 443 Y CB -0.014 38.401 38.460 -0.074 0.000 1.006 443 Y HN -0.232 nan 8.280 nan 0.000 0.518 444 V N 1.581 121.449 119.914 -0.077 0.000 2.623 444 V HA 0.396 4.432 4.120 -0.140 0.000 0.304 444 V C -0.733 175.329 176.094 -0.054 0.000 1.054 444 V CA -1.029 61.204 62.300 -0.112 0.000 0.882 444 V CB 2.038 33.790 31.823 -0.119 0.000 1.002 444 V HN 0.015 nan 8.190 nan 0.000 0.424 445 L N 3.051 124.254 121.223 -0.034 0.000 2.309 445 L HA 0.665 4.921 4.340 -0.140 0.000 0.261 445 L C -1.005 175.915 176.870 0.083 0.000 1.021 445 L CA -0.668 54.209 54.840 0.061 0.000 0.823 445 L CB 2.370 44.453 42.059 0.040 0.000 1.366 445 L HN 0.393 nan 8.230 nan 0.000 0.423 446 F N 0.966 120.954 119.950 0.064 0.000 2.412 446 F HA 0.267 4.711 4.527 -0.138 0.000 0.348 446 F C 0.756 176.541 175.800 -0.026 0.000 1.102 446 F CA -0.196 57.772 58.000 -0.052 0.000 1.196 446 F CB 0.884 39.828 39.000 -0.093 0.000 1.144 446 F HN 0.231 nan 8.300 nan 0.000 0.541 447 K N 2.613 123.077 120.400 0.107 0.000 2.448 447 K HA 0.026 4.262 4.320 -0.140 0.000 0.278 447 K C -0.225 176.429 176.600 0.089 0.000 1.009 447 K CA -0.167 56.174 56.287 0.091 0.000 0.995 447 K CB 0.553 33.080 32.500 0.046 0.000 0.917 447 K HN 0.364 nan 8.250 nan 0.000 0.481 448 K N 1.612 122.059 120.400 0.077 0.000 2.297 448 K HA 0.127 4.363 4.320 -0.140 0.000 0.286 448 K C -0.617 175.998 176.600 0.024 0.000 1.053 448 K CA 0.186 56.501 56.287 0.047 0.000 0.940 448 K CB 0.941 33.471 32.500 0.051 0.000 1.019 448 K HN 0.505 nan 8.250 nan 0.000 0.475 449 S N 2.104 117.805 115.700 0.001 0.000 2.727 449 S HA 0.357 4.743 4.470 -0.140 0.000 0.278 449 S C -0.903 173.680 174.600 -0.029 0.000 1.186 449 S CA -0.618 57.573 58.200 -0.016 0.000 0.836 449 S CB 0.945 64.127 63.200 -0.030 0.000 1.186 449 S HN 0.669 nan 8.310 nan 0.000 0.499 450 D N -0.048 120.330 120.400 -0.037 0.000 2.318 450 D HA 0.305 4.861 4.640 -0.140 0.000 0.294 450 D C -0.564 175.706 176.300 -0.050 0.000 1.091 450 D CA 0.455 54.432 54.000 -0.037 0.000 0.883 450 D CB 0.494 41.279 40.800 -0.025 0.000 1.545 450 D HN 0.485 nan 8.370 nan 0.000 0.513 451 K N 1.606 121.969 120.400 -0.062 0.000 2.185 451 K HA 0.438 4.674 4.320 -0.140 0.000 0.271 451 K C -2.494 174.020 176.600 -0.145 0.000 1.013 451 K CA -1.535 54.701 56.287 -0.085 0.000 0.943 451 K CB 0.219 32.671 32.500 -0.081 0.000 0.998 451 K HN -0.146 nan 8.250 nan 0.000 0.468 452 P HA -0.048 nan 4.420 nan 0.000 0.260 452 P C -0.895 176.010 177.300 -0.658 0.000 1.185 452 P CA 0.500 63.404 63.100 -0.325 0.000 0.763 452 P CB 0.324 31.884 31.700 -0.233 0.000 0.776 453 L N 4.236 125.117 121.223 -0.570 0.000 2.334 453 L HA 0.497 4.753 4.340 -0.140 0.000 0.273 453 L C -0.480 176.112 176.870 -0.463 0.000 1.013 453 L CA -0.916 53.612 54.840 -0.519 0.000 0.816 453 L CB 1.200 43.128 42.059 -0.218 0.000 1.278 453 L HN 0.302 nan 8.230 nan 0.000 0.431 454 Y N 0.354 120.646 120.300 -0.014 0.000 2.425 454 Y HA 0.661 5.127 4.550 -0.140 0.000 0.344 454 Y C 0.773 176.668 175.900 -0.008 0.000 0.969 454 Y CA -0.373 57.722 58.100 -0.009 0.000 1.052 454 Y CB 1.720 40.178 38.460 -0.004 0.000 1.215 454 Y HN 0.829 nan 8.280 nan 0.000 0.451 455 G N 2.557 111.468 108.800 0.186 0.000 2.552 455 G HA2 -0.401 3.475 3.960 -0.140 0.000 0.265 455 G HA3 -0.401 3.475 3.960 -0.140 0.000 0.265 455 G C 0.857 175.848 174.900 0.152 0.000 1.234 455 G CA 0.518 45.700 45.100 0.137 0.000 0.944 455 G HN 0.730 nan 8.290 nan 0.000 0.568 456 N N 0.415 119.201 118.700 0.144 0.000 2.133 456 N HA -0.113 4.544 4.740 -0.140 0.000 0.193 456 N C 1.689 177.310 175.510 0.185 0.000 1.012 456 N CA 1.822 54.993 53.050 0.201 0.000 0.871 456 N CB -0.222 38.277 38.487 0.020 0.000 1.011 456 N HN 0.647 nan 8.380 nan 0.000 0.435 457 D N 0.400 120.847 120.400 0.079 0.000 2.228 457 D HA -0.110 4.446 4.640 -0.140 0.000 0.203 457 D C 1.725 178.007 176.300 -0.029 0.000 0.988 457 D CA 0.886 54.907 54.000 0.034 0.000 0.864 457 D CB 0.085 40.901 40.800 0.027 0.000 0.928 457 D HN 0.222 nan 8.370 nan 0.000 0.469 458 R N -1.333 119.084 120.500 -0.138 0.000 2.096 458 R HA -0.015 4.242 4.340 -0.140 0.000 0.235 458 R C 0.243 176.258 176.300 -0.474 0.000 1.127 458 R CA 0.538 56.417 56.100 -0.367 0.000 0.968 458 R CB -0.052 29.827 30.300 -0.702 0.000 0.861 458 R HN 0.167 nan 8.270 nan 0.000 0.440 459 F N 0.244 120.102 119.950 -0.152 0.000 2.408 459 F HA 0.270 4.714 4.527 -0.137 0.000 0.325 459 F C 0.458 176.207 175.800 -0.085 0.000 1.082 459 F CA -0.774 57.099 58.000 -0.212 0.000 1.032 459 F CB 1.118 39.967 39.000 -0.252 0.000 1.259 459 F HN 0.003 nan 8.300 nan 0.000 0.503 460 E N -0.309 119.959 120.200 0.114 0.000 2.447 460 E HA 0.772 5.038 4.350 -0.140 0.000 0.279 460 E C -0.791 175.673 176.600 -0.225 0.000 1.053 460 E CA -1.304 55.133 56.400 0.062 0.000 0.840 460 E CB 2.050 31.880 29.700 0.216 0.000 1.409 460 E HN 0.971 nan 8.360 nan 0.000 0.461 461 G N -0.612 107.771 108.800 -0.696 0.000 2.381 461 G HA2 -0.176 3.700 3.960 -0.140 0.000 0.672 461 G HA3 -0.176 3.700 3.960 -0.140 0.000 0.672 461 G C -0.496 173.681 174.900 -1.205 0.000 1.324 461 G CA -0.281 43.927 45.100 -1.487 0.000 0.975 461 G HN 0.690 nan 8.290 nan 0.000 0.593 462 Y N 0.003 119.474 120.300 -1.381 0.000 2.081 462 Y HA -0.172 4.292 4.550 -0.143 0.000 0.280 462 Y C 3.133 178.937 175.900 -0.159 0.000 1.163 462 Y CA 3.228 61.021 58.100 -0.511 0.000 1.135 462 Y CB -0.503 37.880 38.460 -0.129 0.000 0.970 462 Y HN 0.644 nan 8.280 nan 0.000 0.498 463 C N -0.237 119.037 119.300 -0.044 0.000 2.411 463 C HA -0.180 4.196 4.460 -0.140 0.000 0.279 463 C C 2.636 177.483 174.990 -0.238 0.000 1.288 463 C CA 0.759 59.691 59.018 -0.143 0.000 1.764 463 C CB -1.499 26.213 27.740 -0.047 0.000 1.974 463 C HN 0.603 nan 8.230 nan 0.000 0.498 464 I N 1.020 121.468 120.570 -0.203 0.000 2.286 464 I HA -0.092 3.994 4.170 -0.140 0.000 0.245 464 I C 2.133 178.197 176.117 -0.088 0.000 1.104 464 I CA 1.483 62.706 61.300 -0.127 0.000 1.397 464 I CB -1.236 36.723 38.000 -0.067 0.000 1.072 464 I HN 0.297 nan 8.210 nan 0.000 0.417 465 D N 0.151 120.511 120.400 -0.067 0.000 2.097 465 D HA -0.167 4.389 4.640 -0.140 0.000 0.195 465 D C 2.203 178.408 176.300 -0.159 0.000 0.989 465 D CA 0.917 54.902 54.000 -0.025 0.000 0.827 465 D CB -0.378 40.490 40.800 0.113 0.000 0.966 465 D HN 0.160 nan 8.370 nan 0.000 0.456 466 L N 0.864 121.896 121.223 -0.319 0.000 2.013 466 L HA -0.155 4.101 4.340 -0.140 0.000 0.212 466 L C 2.203 178.899 176.870 -0.289 0.000 1.073 466 L CA 1.450 56.071 54.840 -0.365 0.000 0.753 466 L CB -0.697 41.027 42.059 -0.558 0.000 0.890 466 L HN 0.053 nan 8.230 nan 0.000 0.432 467 L N -0.935 120.104 121.223 -0.307 0.000 1.989 467 L HA -0.252 4.004 4.340 -0.140 0.000 0.211 467 L C 2.890 179.513 176.870 -0.411 0.000 1.071 467 L CA 1.493 56.094 54.840 -0.399 0.000 0.749 467 L CB -0.396 41.376 42.059 -0.479 0.000 0.890 467 L HN 0.308 nan 8.230 nan 0.000 0.431 468 R N -0.408 119.967 120.500 -0.207 0.000 2.113 468 R HA -0.259 3.997 4.340 -0.140 0.000 0.244 468 R C 2.134 178.359 176.300 -0.125 0.000 1.142 468 R CA 1.926 57.983 56.100 -0.072 0.000 0.953 468 R CB -0.396 29.911 30.300 0.011 0.000 0.860 468 R HN 0.331 nan 8.270 nan 0.000 0.438 469 E N 0.705 120.831 120.200 -0.124 0.000 2.031 469 E HA -0.112 4.155 4.350 -0.140 0.000 0.193 469 E C 2.074 178.606 176.600 -0.114 0.000 0.994 469 E CA 1.048 57.390 56.400 -0.098 0.000 0.800 469 E CB -0.254 29.395 29.700 -0.084 0.000 0.752 469 E HN 0.211 nan 8.360 nan 0.000 0.447 470 L N 0.422 121.563 121.223 -0.137 0.000 2.079 470 L HA -0.228 4.028 4.340 -0.140 0.000 0.210 470 L C 2.551 179.321 176.870 -0.168 0.000 1.081 470 L CA 1.526 56.322 54.840 -0.074 0.000 0.752 470 L CB -0.654 41.400 42.059 -0.010 0.000 0.896 470 L HN 0.220 nan 8.230 nan 0.000 0.433 471 S N -1.164 114.257 115.700 -0.465 0.000 2.368 471 S HA -0.188 4.198 4.470 -0.140 0.000 0.224 471 S C 1.982 176.363 174.600 -0.366 0.000 1.029 471 S CA 1.654 59.362 58.200 -0.820 0.000 0.988 471 S CB -0.657 62.103 63.200 -0.734 0.000 0.838 471 S HN 0.387 nan 8.310 nan 0.000 0.462 472 T N 3.570 118.008 114.554 -0.193 0.000 2.684 472 T HA -0.038 4.228 4.350 -0.140 0.000 0.267 472 T C 1.823 176.481 174.700 -0.070 0.000 1.036 472 T CA 1.685 63.723 62.100 -0.103 0.000 1.148 472 T CB -0.424 68.407 68.868 -0.062 0.000 0.863 472 T HN 0.385 nan 8.240 nan 0.000 0.436 473 I N 1.092 121.630 120.570 -0.054 0.000 2.133 473 I HA -0.031 4.055 4.170 -0.140 0.000 0.238 473 I C 2.316 178.445 176.117 0.019 0.000 1.074 473 I CA 1.476 62.771 61.300 -0.008 0.000 1.342 473 I CB -1.518 36.488 38.000 0.011 0.000 1.053 473 I HN 0.249 nan 8.210 nan 0.000 0.404 474 L N 0.563 121.815 121.223 0.049 0.000 2.492 474 L HA 0.173 4.430 4.340 -0.140 0.000 0.223 474 L C 1.476 178.433 176.870 0.145 0.000 1.132 474 L CA 0.610 55.542 54.840 0.153 0.000 0.850 474 L CB -0.579 41.679 42.059 0.331 0.000 0.966 474 L HN 0.551 nan 8.230 nan 0.000 0.454 475 G N 1.141 109.939 108.800 -0.003 0.000 2.221 475 G HA2 -0.323 3.554 3.960 -0.140 0.000 0.265 475 G HA3 -0.323 3.554 3.960 -0.140 0.000 0.265 475 G C 0.118 175.036 174.900 0.029 0.000 1.041 475 G CA 0.449 45.537 45.100 -0.021 0.000 0.807 475 G HN 0.386 nan 8.290 nan 0.000 0.502 476 F N 0.090 120.042 119.950 0.003 0.000 2.408 476 F HA 0.869 5.311 4.527 -0.142 0.000 0.325 476 F C 0.550 176.398 175.800 0.080 0.000 1.082 476 F CA -0.893 57.108 58.000 0.001 0.000 1.032 476 F CB 0.773 39.726 39.000 -0.078 0.000 1.259 476 F HN 0.247 nan 8.300 nan 0.000 0.503 477 T N 0.082 114.765 114.554 0.215 0.000 2.902 477 T HA 0.679 4.946 4.350 -0.140 0.000 0.283 477 T C -1.231 173.647 174.700 0.296 0.000 1.009 477 T CA -0.587 61.580 62.100 0.111 0.000 1.051 477 T CB 1.337 70.204 68.868 -0.002 0.000 0.999 477 T HN 0.873 nan 8.240 nan 0.000 0.474 478 Y N -1.555 118.790 120.300 0.075 0.000 2.544 478 Y HA 0.748 5.217 4.550 -0.135 0.000 0.342 478 Y C -0.909 175.016 175.900 0.041 0.000 1.062 478 Y CA -1.348 56.816 58.100 0.107 0.000 1.023 478 Y CB 1.640 40.221 38.460 0.201 0.000 1.308 478 Y HN 0.746 nan 8.280 nan 0.000 0.457 479 E N 3.385 123.664 120.200 0.131 0.000 2.165 479 E HA 0.465 4.731 4.350 -0.140 0.000 0.266 479 E C -1.246 175.411 176.600 0.096 0.000 0.889 479 E CA -0.804 55.632 56.400 0.061 0.000 0.756 479 E CB 1.456 31.177 29.700 0.035 0.000 1.131 479 E HN 0.800 nan 8.360 nan 0.000 0.411 480 I N 4.053 124.669 120.570 0.077 0.000 2.474 480 I HA 0.257 4.344 4.170 -0.140 0.000 0.287 480 I C 0.370 176.446 176.117 -0.068 0.000 1.048 480 I CA 0.030 61.288 61.300 -0.070 0.000 1.383 480 I CB 0.674 38.500 38.000 -0.291 0.000 1.412 480 I HN 0.261 nan 8.210 nan 0.000 0.531 481 R N 5.735 126.164 120.500 -0.119 0.000 2.538 481 R HA 0.440 4.696 4.340 -0.140 0.000 0.292 481 R C -1.442 174.803 176.300 -0.092 0.000 1.008 481 R CA -1.118 54.958 56.100 -0.041 0.000 0.896 481 R CB 1.824 32.123 30.300 -0.001 0.000 1.187 481 R HN 0.323 nan 8.270 nan 0.000 0.440 482 L N 3.073 124.283 121.223 -0.023 0.000 2.456 482 L HA 0.112 4.368 4.340 -0.140 0.000 0.272 482 L C 0.533 177.390 176.870 -0.022 0.000 1.189 482 L CA -0.063 54.760 54.840 -0.029 0.000 0.846 482 L CB 0.429 42.544 42.059 0.094 0.000 1.111 482 L HN 0.381 nan 8.230 nan 0.000 0.475 483 V N 3.551 123.429 119.914 -0.060 0.000 2.584 483 V HA -0.085 3.951 4.120 -0.140 0.000 0.303 483 V C 1.719 177.810 176.094 -0.005 0.000 1.035 483 V CA 0.009 62.281 62.300 -0.047 0.000 1.172 483 V CB -0.127 31.650 31.823 -0.077 0.000 0.896 483 V HN 0.860 nan 8.190 nan 0.000 0.486 484 E N 3.677 123.881 120.200 0.008 0.000 2.077 484 E HA -0.248 4.019 4.350 -0.140 0.000 0.193 484 E C 1.728 178.344 176.600 0.027 0.000 0.989 484 E CA 1.808 58.223 56.400 0.025 0.000 0.800 484 E CB 0.054 29.769 29.700 0.025 0.000 0.746 484 E HN 0.989 nan 8.360 nan 0.000 0.452 485 D N -0.746 119.669 120.400 0.024 0.000 2.317 485 D HA -0.072 4.484 4.640 -0.140 0.000 0.211 485 D C 1.099 177.419 176.300 0.034 0.000 0.966 485 D CA 1.236 55.255 54.000 0.032 0.000 0.876 485 D CB 0.013 40.836 40.800 0.037 0.000 0.927 485 D HN 0.314 nan 8.370 nan 0.000 0.519 486 G N 0.981 109.792 108.800 0.018 0.000 2.176 486 G HA2 -0.285 3.592 3.960 -0.140 0.000 0.252 486 G HA3 -0.285 3.592 3.960 -0.140 0.000 0.252 486 G C -0.005 174.909 174.900 0.024 0.000 1.024 486 G CA 0.633 45.742 45.100 0.015 0.000 0.755 486 G HN 0.497 nan 8.290 nan 0.000 0.507 487 K N -2.037 118.378 120.400 0.026 0.000 2.400 487 K HA 0.669 4.905 4.320 -0.140 0.000 0.246 487 K C 0.536 177.175 176.600 0.066 0.000 0.995 487 K CA -1.134 55.211 56.287 0.097 0.000 0.840 487 K CB 1.122 33.702 32.500 0.134 0.000 1.293 487 K HN -0.056 nan 8.250 nan 0.000 0.445 488 Y N 0.416 120.759 120.300 0.071 0.000 2.206 488 Y HA 0.138 4.603 4.550 -0.141 0.000 0.292 488 Y C 1.033 176.998 175.900 0.108 0.000 1.123 488 Y CA 1.133 59.275 58.100 0.070 0.000 1.142 488 Y CB 0.523 39.023 38.460 0.067 0.000 1.006 488 Y HN 0.758 nan 8.280 nan 0.000 0.518 489 G N -0.498 108.502 108.800 0.334 0.000 2.308 489 G HA2 0.426 4.302 3.960 -0.140 0.000 0.182 489 G HA3 0.426 4.302 3.960 -0.140 0.000 0.182 489 G C -1.314 173.891 174.900 0.509 0.000 1.488 489 G CA -0.555 44.772 45.100 0.379 0.000 1.144 489 G HN 0.413 nan 8.290 nan 0.000 0.608 490 A N 1.799 124.826 122.820 0.346 0.000 2.354 490 A HA 0.935 5.171 4.320 -0.140 0.000 0.321 490 A C 0.042 177.374 177.584 -0.420 0.000 1.125 490 A CA -0.670 51.429 52.037 0.104 0.000 0.799 490 A CB 1.795 20.822 19.000 0.045 0.000 1.293 490 A HN 0.905 nan 8.150 nan 0.000 0.452 491 Q N 0.788 119.989 119.800 -0.999 0.000 2.256 491 Q HA 0.215 4.472 4.340 -0.140 0.000 0.254 491 Q C -0.836 174.844 176.000 -0.533 0.000 0.916 491 Q CA -0.562 54.487 55.803 -1.256 0.000 0.932 491 Q CB 0.902 28.702 28.738 -1.564 0.000 1.207 491 Q HN 0.738 nan 8.270 nan 0.000 0.426 492 D N 3.255 123.424 120.400 -0.385 0.000 2.434 492 D HA -0.082 4.474 4.640 -0.140 0.000 0.252 492 D C 0.149 176.353 176.300 -0.160 0.000 1.185 492 D CA 0.262 54.145 54.000 -0.194 0.000 0.886 492 D CB 0.902 41.624 40.800 -0.129 0.000 1.148 492 D HN 0.656 nan 8.370 nan 0.000 0.483 493 D N 3.527 123.868 120.400 -0.099 0.000 2.103 493 D HA -0.169 4.388 4.640 -0.140 0.000 0.190 493 D C 2.070 178.341 176.300 -0.049 0.000 0.997 493 D CA 1.045 55.008 54.000 -0.062 0.000 0.833 493 D CB -0.134 40.655 40.800 -0.019 0.000 0.961 493 D HN 0.286 nan 8.370 nan 0.000 0.447 494 V N 2.856 122.748 119.914 -0.037 0.000 2.219 494 V HA -0.238 3.798 4.120 -0.140 0.000 0.248 494 V C 1.778 177.853 176.094 -0.031 0.000 1.053 494 V CA 2.251 64.536 62.300 -0.025 0.000 1.009 494 V CB -0.657 31.156 31.823 -0.018 0.000 0.636 494 V HN 0.350 nan 8.190 nan 0.000 0.445 495 N N -0.034 118.641 118.700 -0.042 0.000 2.234 495 N HA 0.149 4.805 4.740 -0.140 0.000 0.227 495 N C 1.187 176.662 175.510 -0.057 0.000 1.151 495 N CA 0.714 53.742 53.050 -0.037 0.000 0.865 495 N CB 0.677 39.149 38.487 -0.025 0.000 1.066 495 N HN 0.588 nan 8.380 nan 0.000 0.515 496 G N 0.998 109.740 108.800 -0.097 0.000 2.395 496 G HA2 -0.308 3.569 3.960 -0.140 0.000 0.300 496 G HA3 -0.308 3.569 3.960 -0.140 0.000 0.300 496 G C -0.467 174.329 174.900 -0.174 0.000 0.998 496 G CA 0.306 45.315 45.100 -0.151 0.000 1.046 496 G HN 0.557 nan 8.290 nan 0.000 0.513 497 Q N -1.574 118.114 119.800 -0.186 0.000 2.309 497 Q HA 0.495 4.751 4.340 -0.140 0.000 0.264 497 Q C -0.271 175.611 176.000 -0.197 0.000 1.008 497 Q CA -0.906 54.830 55.803 -0.111 0.000 0.853 497 Q CB 1.352 30.075 28.738 -0.025 0.000 1.314 497 Q HN 0.410 nan 8.270 nan 0.000 0.448 498 W N 2.479 123.779 121.300 0.001 0.000 2.313 498 W HA 0.134 4.711 4.660 -0.139 0.000 0.328 498 W C 1.268 177.791 176.519 0.007 0.000 1.197 498 W CA -0.096 57.250 57.345 0.002 0.000 1.235 498 W CB 0.624 30.076 29.460 -0.013 0.000 1.158 498 W HN 0.714 nan 8.180 nan 0.000 0.578 499 N N 0.377 119.249 118.700 0.287 0.000 2.672 499 N HA 0.129 4.786 4.740 -0.140 0.000 0.229 499 N C 1.088 176.687 175.510 0.147 0.000 1.043 499 N CA 0.805 53.953 53.050 0.163 0.000 0.932 499 N CB -0.694 37.852 38.487 0.098 0.000 1.500 499 N HN 0.540 nan 8.380 nan 0.000 0.445 500 G N 1.399 110.302 108.800 0.172 0.000 3.152 500 G HA2 0.195 4.071 3.960 -0.140 0.000 0.157 500 G HA3 0.195 4.071 3.960 -0.140 0.000 0.157 500 G C 1.212 176.140 174.900 0.048 0.000 1.786 500 G CA 0.141 45.303 45.100 0.102 0.000 1.055 500 G HN 0.152 nan 8.290 nan 0.000 0.528 501 M N -0.510 119.093 119.600 0.004 0.000 2.144 501 M HA -0.130 4.267 4.480 -0.140 0.000 0.260 501 M C 2.697 178.963 176.300 -0.056 0.000 1.067 501 M CA 0.899 56.172 55.300 -0.045 0.000 1.095 501 M CB -0.367 32.186 32.600 -0.078 0.000 1.365 501 M HN 0.178 nan 8.290 nan 0.000 0.406 502 V N -0.134 119.765 119.914 -0.026 0.000 2.287 502 V HA -0.302 3.734 4.120 -0.140 0.000 0.248 502 V C 2.525 178.552 176.094 -0.112 0.000 1.053 502 V CA 1.731 63.954 62.300 -0.128 0.000 1.027 502 V CB -0.827 30.911 31.823 -0.141 0.000 0.646 502 V HN 0.448 nan 8.190 nan 0.000 0.447 503 R N 0.193 120.708 120.500 0.025 0.000 2.080 503 R HA -0.150 4.106 4.340 -0.140 0.000 0.236 503 R C 2.287 178.573 176.300 -0.024 0.000 1.137 503 R CA 1.708 57.832 56.100 0.041 0.000 0.943 503 R CB -0.672 29.689 30.300 0.100 0.000 0.846 503 R HN 0.606 nan 8.270 nan 0.000 0.431 504 E N 0.544 120.727 120.200 -0.029 0.000 2.147 504 E HA -0.219 4.048 4.350 -0.140 0.000 0.199 504 E C 2.124 178.674 176.600 -0.083 0.000 1.005 504 E CA 1.230 57.605 56.400 -0.042 0.000 0.810 504 E CB -0.181 29.493 29.700 -0.044 0.000 0.736 504 E HN 0.370 nan 8.360 nan 0.000 0.460 505 L N 0.243 121.384 121.223 -0.137 0.000 2.044 505 L HA -0.135 4.121 4.340 -0.140 0.000 0.205 505 L C 2.557 179.247 176.870 -0.301 0.000 1.075 505 L CA 0.710 55.425 54.840 -0.210 0.000 0.747 505 L CB -0.410 41.498 42.059 -0.252 0.000 0.903 505 L HN 0.082 nan 8.230 nan 0.000 0.435 506 I N 0.237 120.654 120.570 -0.256 0.000 2.099 506 I HA -0.315 3.772 4.170 -0.140 0.000 0.239 506 I C 1.375 177.371 176.117 -0.202 0.000 1.066 506 I CA 1.359 62.503 61.300 -0.261 0.000 1.324 506 I CB -0.503 37.410 38.000 -0.146 0.000 1.037 506 I HN 0.251 nan 8.210 nan 0.000 0.401 507 D N 0.407 120.766 120.400 -0.068 0.000 2.368 507 D HA -0.109 4.447 4.640 -0.140 0.000 0.250 507 D C 0.672 177.030 176.300 0.097 0.000 1.142 507 D CA 0.561 54.582 54.000 0.035 0.000 0.925 507 D CB -0.659 40.160 40.800 0.032 0.000 0.896 507 D HN 0.408 nan 8.370 nan 0.000 0.525 508 H N -1.060 117.991 119.070 -0.033 0.000 3.100 508 H HA -0.214 4.259 4.556 -0.138 0.000 0.271 508 H C 1.274 176.589 175.328 -0.022 0.000 1.116 508 H CA 1.198 57.228 56.048 -0.031 0.000 1.177 508 H CB -1.020 28.727 29.762 -0.026 0.000 1.294 508 H HN 0.374 nan 8.280 nan 0.000 0.334 509 K N 0.310 120.739 120.400 0.048 0.000 2.209 509 K HA 0.157 4.394 4.320 -0.140 0.000 0.204 509 K C 1.198 177.805 176.600 0.012 0.000 1.048 509 K CA 1.118 57.423 56.287 0.030 0.000 0.940 509 K CB 0.416 32.924 32.500 0.014 0.000 0.729 509 K HN 0.306 nan 8.250 nan 0.000 0.451 510 A N 0.343 123.155 122.820 -0.013 0.000 2.423 510 A HA 0.283 4.520 4.320 -0.140 0.000 0.304 510 A C -0.414 177.154 177.584 -0.028 0.000 1.104 510 A CA -0.830 51.191 52.037 -0.027 0.000 0.757 510 A CB 1.265 20.232 19.000 -0.055 0.000 1.313 510 A HN -0.080 nan 8.150 nan 0.000 0.423 511 D N -0.345 120.039 120.400 -0.027 0.000 2.201 511 D HA 0.161 4.717 4.640 -0.140 0.000 0.209 511 D C -0.319 175.941 176.300 -0.067 0.000 0.961 511 D CA 1.385 55.375 54.000 -0.018 0.000 0.861 511 D CB 0.200 40.971 40.800 -0.049 0.000 0.997 511 D HN 0.248 nan 8.370 nan 0.000 0.486 512 L N -0.158 121.004 121.223 -0.101 0.000 2.401 512 L HA 0.542 4.798 4.340 -0.140 0.000 0.266 512 L C -0.920 175.884 176.870 -0.109 0.000 0.991 512 L CA -0.929 53.839 54.840 -0.119 0.000 0.818 512 L CB 2.209 44.172 42.059 -0.159 0.000 1.321 512 L HN -0.180 nan 8.230 nan 0.000 0.413 513 A N 3.139 125.899 122.820 -0.099 0.000 2.328 513 A HA 0.697 4.933 4.320 -0.140 0.000 0.318 513 A C -1.061 176.497 177.584 -0.044 0.000 1.347 513 A CA -0.467 51.519 52.037 -0.085 0.000 0.842 513 A CB 0.530 19.479 19.000 -0.086 0.000 1.148 513 A HN 0.358 nan 8.150 nan 0.000 0.499 514 V N 2.178 122.037 119.914 -0.092 0.000 2.304 514 V HA 0.706 4.743 4.120 -0.140 0.000 0.269 514 V C 0.444 176.486 176.094 -0.087 0.000 1.036 514 V CA 0.511 62.750 62.300 -0.101 0.000 0.840 514 V CB 0.009 31.714 31.823 -0.197 0.000 1.036 514 V HN 1.234 nan 8.190 nan 0.000 0.466 515 A N 6.485 129.310 122.820 0.008 0.000 2.586 515 A HA 0.819 5.055 4.320 -0.140 0.000 0.290 515 A C -2.915 174.609 177.584 -0.099 0.000 1.086 515 A CA -1.149 50.855 52.037 -0.054 0.000 0.665 515 A CB 1.546 20.464 19.000 -0.136 0.000 1.279 515 A HN 0.427 nan 8.150 nan 0.000 0.423 516 P HA 0.101 nan 4.420 nan 0.000 0.238 516 P C -0.614 176.226 177.300 -0.767 0.000 1.649 516 P CA 0.514 62.848 63.100 -1.277 0.000 0.960 516 P CB -0.431 30.372 31.700 -1.494 0.000 1.911 517 L N 1.073 122.159 121.223 -0.228 0.000 2.261 517 L HA 0.416 4.673 4.340 -0.140 0.000 0.289 517 L C 0.536 177.476 176.870 0.117 0.000 1.059 517 L CA -0.746 54.163 54.840 0.115 0.000 0.816 517 L CB 0.794 43.026 42.059 0.289 0.000 1.191 517 L HN 0.100 nan 8.230 nan 0.000 0.431 518 A N 6.201 129.088 122.820 0.111 0.000 2.488 518 A HA 0.253 4.490 4.320 -0.140 0.000 0.249 518 A C 0.122 177.549 177.584 -0.261 0.000 1.083 518 A CA -0.240 51.823 52.037 0.043 0.000 0.768 518 A CB -0.130 18.890 19.000 0.033 0.000 1.017 518 A HN 0.731 nan 8.150 nan 0.000 0.496 519 I N 3.415 123.659 120.570 -0.543 0.000 2.483 519 I HA 0.062 4.149 4.170 -0.140 0.000 0.291 519 I C 0.304 176.214 176.117 -0.345 0.000 1.112 519 I CA 0.648 61.417 61.300 -0.886 0.000 1.350 519 I CB -0.083 37.478 38.000 -0.732 0.000 1.419 519 I HN 0.583 nan 8.210 nan 0.000 0.523 520 T N 5.105 119.564 114.554 -0.157 0.000 2.912 520 T HA 0.137 4.403 4.350 -0.140 0.000 0.288 520 T C 0.531 175.296 174.700 0.109 0.000 1.030 520 T CA -0.412 61.703 62.100 0.025 0.000 1.020 520 T CB 1.793 70.718 68.868 0.095 0.000 1.056 520 T HN 0.465 nan 8.240 nan 0.000 0.480 521 Y N 2.804 123.120 120.300 0.027 0.000 2.097 521 Y HA -0.196 4.267 4.550 -0.145 0.000 0.282 521 Y C 2.027 177.978 175.900 0.085 0.000 1.152 521 Y CA 1.764 59.890 58.100 0.043 0.000 1.136 521 Y CB -0.978 37.497 38.460 0.024 0.000 0.975 521 Y HN 0.399 nan 8.280 nan 0.000 0.498 522 V N 1.479 121.349 119.914 -0.074 0.000 2.252 522 V HA -0.370 3.666 4.120 -0.140 0.000 0.249 522 V C 2.568 178.662 176.094 -0.002 0.000 1.056 522 V CA 2.483 64.748 62.300 -0.058 0.000 1.022 522 V CB -0.772 31.182 31.823 0.218 0.000 0.641 522 V HN 0.389 nan 8.190 nan 0.000 0.445 523 R N -0.290 120.237 120.500 0.046 0.000 2.081 523 R HA -0.215 4.042 4.340 -0.140 0.000 0.235 523 R C 2.365 178.587 176.300 -0.130 0.000 1.131 523 R CA 1.717 57.743 56.100 -0.123 0.000 0.960 523 R CB -0.309 30.090 30.300 0.164 0.000 0.856 523 R HN 0.558 nan 8.270 nan 0.000 0.436 524 E N 1.061 121.279 120.200 0.030 0.000 2.204 524 E HA -0.154 4.112 4.350 -0.140 0.000 0.195 524 E C 1.436 177.972 176.600 -0.106 0.000 0.990 524 E CA 1.277 57.704 56.400 0.045 0.000 0.821 524 E CB 0.155 29.928 29.700 0.121 0.000 0.750 524 E HN 0.150 nan 8.360 nan 0.000 0.477 525 K N -0.704 119.578 120.400 -0.197 0.000 2.211 525 K HA -0.075 4.162 4.320 -0.140 0.000 0.203 525 K C 1.759 178.256 176.600 -0.172 0.000 1.050 525 K CA 1.296 57.470 56.287 -0.188 0.000 0.945 525 K CB 0.257 32.611 32.500 -0.244 0.000 0.732 525 K HN 0.217 nan 8.250 nan 0.000 0.451 526 V N -2.465 117.283 119.914 -0.278 0.000 3.645 526 V HA 0.350 4.386 4.120 -0.140 0.000 0.275 526 V C 0.537 176.414 176.094 -0.362 0.000 1.356 526 V CA -0.231 61.870 62.300 -0.331 0.000 1.051 526 V CB 0.060 31.567 31.823 -0.527 0.000 0.828 526 V HN 0.009 nan 8.190 nan 0.000 0.441 527 I N 0.161 120.506 120.570 -0.374 0.000 2.969 527 I HA 0.598 4.685 4.170 -0.140 0.000 0.307 527 I C -1.359 174.555 176.117 -0.339 0.000 1.149 527 I CA -0.491 60.566 61.300 -0.406 0.000 1.008 527 I CB 2.630 40.291 38.000 -0.565 0.000 1.232 527 I HN -0.018 nan 8.210 nan 0.000 0.435 528 D N 3.389 123.597 120.400 -0.320 0.000 2.175 528 D HA 0.460 5.016 4.640 -0.140 0.000 0.248 528 D C -1.273 174.849 176.300 -0.297 0.000 1.047 528 D CA 0.417 54.294 54.000 -0.206 0.000 0.883 528 D CB 1.095 41.820 40.800 -0.124 0.000 1.180 528 D HN 0.047 nan 8.370 nan 0.000 0.438 529 F N 0.474 120.401 119.950 -0.037 0.000 2.522 529 F HA 0.309 4.768 4.527 -0.113 0.000 0.324 529 F C 0.969 176.777 175.800 0.013 0.000 1.077 529 F CA -0.847 57.148 58.000 -0.008 0.000 0.944 529 F CB 1.533 40.531 39.000 -0.004 0.000 1.175 529 F HN 0.190 nan 8.300 nan 0.000 0.468 530 S N 2.158 118.026 115.700 0.280 0.000 2.617 530 S HA 0.377 4.763 4.470 -0.140 0.000 0.259 530 S C -0.125 174.582 174.600 0.178 0.000 1.301 530 S CA -0.782 57.532 58.200 0.191 0.000 0.984 530 S CB 0.542 63.855 63.200 0.187 0.000 0.954 530 S HN 0.584 nan 8.310 nan 0.000 0.572 531 K N 1.294 121.768 120.400 0.124 0.000 2.258 531 K HA 0.307 4.543 4.320 -0.140 0.000 0.264 531 K C -2.498 174.158 176.600 0.093 0.000 1.007 531 K CA -1.684 54.650 56.287 0.078 0.000 0.941 531 K CB -0.089 32.446 32.500 0.058 0.000 0.966 531 K HN 0.456 nan 8.250 nan 0.000 0.480 532 P HA -0.091 nan 4.420 nan 0.000 0.266 532 P C -0.223 177.108 177.300 0.051 0.000 1.195 532 P CA 0.316 63.376 63.100 -0.067 0.000 0.768 532 P CB 0.174 31.777 31.700 -0.162 0.000 0.838 533 F N 0.986 120.996 119.950 0.100 0.000 2.746 533 F HA 0.495 4.961 4.527 -0.100 0.000 0.297 533 F C 0.506 176.399 175.800 0.155 0.000 1.113 533 F CA -0.212 57.873 58.000 0.142 0.000 1.367 533 F CB 0.090 39.205 39.000 0.192 0.000 1.111 533 F HN 0.095 nan 8.300 nan 0.000 0.590 534 M N 1.646 121.060 119.600 -0.309 0.000 2.371 534 M HA 0.451 4.847 4.480 -0.140 0.000 0.287 534 M C -1.258 174.804 176.300 -0.396 0.000 1.149 534 M CA -0.445 54.699 55.300 -0.260 0.000 0.929 534 M CB 2.095 34.566 32.600 -0.216 0.000 1.683 534 M HN 0.136 nan 8.290 nan 0.000 0.470 535 T N 3.861 118.229 114.554 -0.310 0.000 2.855 535 T HA 0.854 5.120 4.350 -0.140 0.000 0.281 535 T C -0.535 173.953 174.700 -0.354 0.000 1.007 535 T CA -0.759 61.142 62.100 -0.333 0.000 1.009 535 T CB 1.362 70.097 68.868 -0.222 0.000 0.983 535 T HN 0.729 nan 8.240 nan 0.000 0.455 536 L N -1.067 119.922 121.223 -0.391 0.000 2.598 536 L HA 1.076 5.333 4.340 -0.140 0.000 0.246 536 L C -0.286 176.403 176.870 -0.301 0.000 1.124 536 L CA -1.017 53.621 54.840 -0.337 0.000 1.019 536 L CB 0.858 42.683 42.059 -0.390 0.000 1.583 536 L HN 1.171 nan 8.230 nan 0.000 0.386 537 G N -0.446 108.193 108.800 -0.269 0.000 2.547 537 G HA2 0.533 4.409 3.960 -0.140 0.000 0.291 537 G HA3 0.533 4.409 3.960 -0.140 0.000 0.291 537 G C -1.540 173.200 174.900 -0.266 0.000 1.471 537 G CA -0.751 44.173 45.100 -0.294 0.000 0.798 537 G HN 0.615 nan 8.290 nan 0.000 0.504 538 I N 1.040 121.400 120.570 -0.350 0.000 2.692 538 I HA 0.453 4.539 4.170 -0.140 0.000 0.284 538 I C 0.866 176.867 176.117 -0.193 0.000 1.159 538 I CA 0.462 61.593 61.300 -0.281 0.000 1.423 538 I CB 1.370 39.135 38.000 -0.392 0.000 1.380 538 I HN 0.422 nan 8.210 nan 0.000 0.580 539 S N 5.215 120.841 115.700 -0.123 0.000 2.776 539 S HA 0.664 5.051 4.470 -0.140 0.000 0.292 539 S C -1.059 173.504 174.600 -0.062 0.000 1.187 539 S CA -0.713 57.440 58.200 -0.079 0.000 0.834 539 S CB 1.246 64.414 63.200 -0.054 0.000 1.199 539 S HN 0.336 nan 8.310 nan 0.000 0.514 540 I N 2.838 123.387 120.570 -0.034 0.000 2.377 540 I HA 0.473 4.559 4.170 -0.140 0.000 0.293 540 I C -0.803 175.350 176.117 0.060 0.000 0.987 540 I CA -0.594 60.694 61.300 -0.020 0.000 1.185 540 I CB 1.311 39.276 38.000 -0.059 0.000 1.341 540 I HN 0.476 nan 8.210 nan 0.000 0.455 541 L N 7.237 128.540 121.223 0.133 0.000 2.319 541 L HA 0.463 4.720 4.340 -0.140 0.000 0.281 541 L C -1.652 175.408 176.870 0.318 0.000 1.005 541 L CA -0.301 54.674 54.840 0.226 0.000 0.828 541 L CB 1.603 43.843 42.059 0.302 0.000 1.227 541 L HN 0.542 nan 8.230 nan 0.000 0.415 542 Y N 4.303 124.662 120.300 0.098 0.000 2.662 542 Y HA 0.482 4.947 4.550 -0.140 0.000 0.335 542 Y C -0.155 175.794 175.900 0.082 0.000 1.066 542 Y CA -1.279 56.873 58.100 0.088 0.000 1.116 542 Y CB 1.421 39.912 38.460 0.052 0.000 1.308 542 Y HN 0.630 nan 8.280 nan 0.000 0.502 543 R N 2.786 123.036 120.500 -0.418 0.000 2.390 543 R HA 0.258 4.514 4.340 -0.140 0.000 0.291 543 R C -0.096 176.076 176.300 -0.214 0.000 1.070 543 R CA -0.420 55.495 56.100 -0.308 0.000 1.014 543 R CB 0.652 30.717 30.300 -0.391 0.000 1.007 543 R HN 0.747 nan 8.270 nan 0.000 0.466 669 D N 2.815 123.166 120.400 -0.082 0.000 2.996 669 D HA 0.338 4.894 4.640 -0.140 0.000 0.343 669 D C -0.633 175.629 176.300 -0.062 0.000 1.574 669 D CA -0.198 53.763 54.000 -0.065 0.000 0.773 669 D CB 0.647 41.429 40.800 -0.030 0.000 1.241 669 D HN 0.175 nan 8.370 nan 0.000 0.469 670 S N -1.001 114.649 115.700 -0.084 0.000 2.556 670 S HA 0.655 5.041 4.470 -0.140 0.000 0.271 670 S C 0.764 175.310 174.600 -0.090 0.000 1.135 670 S CA -0.018 58.142 58.200 -0.067 0.000 0.858 670 S CB 1.660 64.825 63.200 -0.058 0.000 1.114 670 S HN 0.193 nan 8.310 nan 0.000 0.468 671 A N 1.684 124.479 122.820 -0.042 0.000 1.933 671 A HA -0.114 4.122 4.320 -0.140 0.000 0.218 671 A C 1.317 178.846 177.584 -0.092 0.000 1.175 671 A CA 2.347 54.366 52.037 -0.030 0.000 0.628 671 A CB -0.702 18.398 19.000 0.166 0.000 0.814 671 A HN 0.842 nan 8.150 nan 0.000 0.444 672 D N -0.103 120.253 120.400 -0.075 0.000 2.213 672 D HA -0.075 4.481 4.640 -0.140 0.000 0.205 672 D C 0.925 177.159 176.300 -0.110 0.000 0.961 672 D CA 0.830 54.771 54.000 -0.098 0.000 0.853 672 D CB -0.770 39.977 40.800 -0.087 0.000 0.967 672 D HN 0.265 nan 8.370 nan 0.000 0.496 673 D N -0.086 120.251 120.400 -0.105 0.000 2.271 673 D HA -0.119 4.437 4.640 -0.140 0.000 0.207 673 D C 1.759 177.971 176.300 -0.146 0.000 0.983 673 D CA 0.431 54.366 54.000 -0.107 0.000 0.878 673 D CB 0.079 40.818 40.800 -0.103 0.000 0.920 673 D HN 0.189 nan 8.370 nan 0.000 0.479 674 L N -0.187 120.907 121.223 -0.216 0.000 2.269 674 L HA 0.237 4.493 4.340 -0.140 0.000 0.200 674 L C 2.084 178.760 176.870 -0.324 0.000 1.069 674 L CA 1.003 55.647 54.840 -0.327 0.000 0.804 674 L CB -0.596 41.150 42.059 -0.522 0.000 0.987 674 L HN -0.079 nan 8.230 nan 0.000 0.468 675 A N -0.602 122.032 122.820 -0.309 0.000 1.972 675 A HA -0.189 4.047 4.320 -0.140 0.000 0.219 675 A C 2.101 179.648 177.584 -0.061 0.000 1.169 675 A CA 1.537 53.470 52.037 -0.173 0.000 0.635 675 A CB -0.499 18.439 19.000 -0.104 0.000 0.810 675 A HN 0.425 nan 8.150 nan 0.000 0.446 676 K N -0.475 119.883 120.400 -0.070 0.000 2.551 676 K HA -0.012 4.224 4.320 -0.140 0.000 0.192 676 K C 0.343 176.932 176.600 -0.019 0.000 1.027 676 K CA 0.599 56.866 56.287 -0.034 0.000 1.059 676 K CB -0.043 32.432 32.500 -0.041 0.000 0.831 676 K HN 0.859 nan 8.250 nan 0.000 0.508 677 Q N -2.252 117.533 119.800 -0.024 0.000 2.683 677 Q HA 0.249 4.505 4.340 -0.140 0.000 0.302 677 Q C 0.417 176.427 176.000 0.016 0.000 1.042 677 Q CA -0.847 54.954 55.803 -0.004 0.000 0.773 677 Q CB 1.395 30.121 28.738 -0.020 0.000 1.508 677 Q HN -0.123 nan 8.270 nan 0.000 0.459 678 T N -2.340 112.239 114.554 0.041 0.000 2.992 678 T HA 0.194 4.461 4.350 -0.140 0.000 0.255 678 T C 0.992 175.749 174.700 0.095 0.000 0.938 678 T CA 0.483 62.637 62.100 0.091 0.000 0.895 678 T CB -0.031 68.905 68.868 0.113 0.000 1.221 678 T HN 0.567 nan 8.240 nan 0.000 0.512 679 K N 0.945 121.385 120.400 0.067 0.000 1.978 679 K HA 0.058 4.294 4.320 -0.140 0.000 0.214 679 K C 0.414 177.071 176.600 0.096 0.000 1.049 679 K CA 1.198 57.529 56.287 0.074 0.000 0.939 679 K CB -0.258 32.277 32.500 0.059 0.000 0.721 679 K HN 0.500 nan 8.250 nan 0.000 0.441 680 I N 2.335 122.958 120.570 0.089 0.000 2.352 680 I HA 0.122 4.208 4.170 -0.140 0.000 0.290 680 I C -0.072 176.116 176.117 0.119 0.000 1.036 680 I CA -0.346 61.029 61.300 0.124 0.000 1.336 680 I CB 1.192 39.246 38.000 0.089 0.000 1.407 680 I HN 0.177 nan 8.210 nan 0.000 0.497 681 E N 5.424 125.726 120.200 0.171 0.000 2.373 681 E HA 0.339 4.606 4.350 -0.140 0.000 0.263 681 E C -1.369 175.263 176.600 0.053 0.000 1.073 681 E CA -0.198 56.292 56.400 0.150 0.000 0.894 681 E CB 1.081 30.964 29.700 0.304 0.000 1.008 681 E HN 0.541 nan 8.360 nan 0.000 0.420 682 Y N -1.279 118.975 120.300 -0.076 0.000 2.571 682 Y HA 0.780 5.247 4.550 -0.138 0.000 0.341 682 Y C -0.231 175.604 175.900 -0.107 0.000 1.076 682 Y CA -0.955 56.915 58.100 -0.382 0.000 1.029 682 Y CB 1.475 39.717 38.460 -0.363 0.000 1.308 682 Y HN 0.545 nan 8.280 nan 0.000 0.461 683 G N 0.001 108.809 108.800 0.013 0.000 2.548 683 G HA2 0.809 4.685 3.960 -0.140 0.000 0.301 683 G HA3 0.809 4.685 3.960 -0.140 0.000 0.301 683 G C -2.013 173.090 174.900 0.339 0.000 1.349 683 G CA -0.451 44.831 45.100 0.303 0.000 0.792 683 G HN 1.315 nan 8.290 nan 0.000 0.481 684 A N -1.328 121.707 122.820 0.358 0.000 2.552 684 A HA 0.813 5.050 4.320 -0.140 0.000 0.288 684 A C -0.722 177.111 177.584 0.416 0.000 1.193 684 A CA -0.500 51.722 52.037 0.308 0.000 0.713 684 A CB 1.069 20.171 19.000 0.170 0.000 1.305 684 A HN 1.509 nan 8.150 nan 0.000 0.424 685 V N 1.704 121.835 119.914 0.361 0.000 2.479 685 V HA 0.120 4.157 4.120 -0.140 0.000 0.281 685 V C 0.744 176.970 176.094 0.220 0.000 1.031 685 V CA 0.130 62.608 62.300 0.296 0.000 1.038 685 V CB 0.445 32.412 31.823 0.241 0.000 0.981 685 V HN 0.886 nan 8.190 nan 0.000 0.478 686 E N 4.680 124.999 120.200 0.199 0.000 2.415 686 E HA -0.005 4.261 4.350 -0.140 0.000 0.263 686 E C 0.204 176.896 176.600 0.153 0.000 0.995 686 E CA -0.023 56.486 56.400 0.181 0.000 0.915 686 E CB 0.176 29.965 29.700 0.149 0.000 0.951 686 E HN 0.802 nan 8.360 nan 0.000 0.449 687 D N 1.767 122.262 120.400 0.159 0.000 3.012 687 D HA -0.165 4.392 4.640 -0.140 0.000 0.222 687 D C 0.117 176.482 176.300 0.109 0.000 1.167 687 D CA 1.225 55.297 54.000 0.121 0.000 0.854 687 D CB -1.595 39.262 40.800 0.095 0.000 1.107 687 D HN 0.524 nan 8.370 nan 0.000 0.421 688 G N -0.912 107.954 108.800 0.110 0.000 2.522 688 G HA2 0.559 4.435 3.960 -0.140 0.000 0.304 688 G HA3 0.559 4.435 3.960 -0.140 0.000 0.304 688 G C 1.247 176.193 174.900 0.076 0.000 1.210 688 G CA 0.062 45.202 45.100 0.067 0.000 0.960 688 G HN 0.165 nan 8.290 nan 0.000 0.497 689 A N -0.491 122.352 122.820 0.039 0.000 1.940 689 A HA -0.063 4.173 4.320 -0.140 0.000 0.219 689 A C 2.453 180.072 177.584 0.057 0.000 1.176 689 A CA 2.617 54.679 52.037 0.042 0.000 0.631 689 A CB -1.029 17.974 19.000 0.005 0.000 0.814 689 A HN 0.595 nan 8.150 nan 0.000 0.446 690 T N -0.397 114.194 114.554 0.061 0.000 2.652 690 T HA -0.205 4.061 4.350 -0.140 0.000 0.267 690 T C 1.967 176.867 174.700 0.334 0.000 1.039 690 T CA 1.693 63.868 62.100 0.126 0.000 1.153 690 T CB -0.297 68.628 68.868 0.095 0.000 0.863 690 T HN 0.497 nan 8.240 nan 0.000 0.428 691 M N 0.929 120.707 119.600 0.296 0.000 2.067 691 M HA -0.162 4.234 4.480 -0.140 0.000 0.260 691 M C 2.315 178.735 176.300 0.200 0.000 1.069 691 M CA 1.697 57.213 55.300 0.360 0.000 1.117 691 M CB -0.622 32.154 32.600 0.293 0.000 1.334 691 M HN 0.228 nan 8.290 nan 0.000 0.407 692 T N 0.725 115.330 114.554 0.085 0.000 2.778 692 T HA -0.221 4.045 4.350 -0.140 0.000 0.269 692 T C 1.294 175.951 174.700 -0.072 0.000 1.050 692 T CA 1.715 63.796 62.100 -0.032 0.000 1.137 692 T CB -0.686 68.201 68.868 0.032 0.000 0.860 692 T HN 0.484 nan 8.240 nan 0.000 0.468 693 F N 1.359 121.206 119.950 -0.171 0.000 2.069 693 F HA -0.092 4.357 4.527 -0.129 0.000 0.298 693 F C 1.666 177.222 175.800 -0.406 0.000 1.113 693 F CA 1.184 58.977 58.000 -0.345 0.000 1.214 693 F CB -0.560 38.113 39.000 -0.545 0.000 0.978 693 F HN 0.131 nan 8.300 nan 0.000 0.474 694 F N 0.646 120.461 119.950 -0.224 0.000 2.128 694 F HA -0.052 4.395 4.527 -0.133 0.000 0.295 694 F C 2.466 177.921 175.800 -0.575 0.000 1.100 694 F CA 1.526 59.377 58.000 -0.249 0.000 1.260 694 F CB -1.092 38.022 39.000 0.190 0.000 1.009 694 F HN -0.102 nan 8.300 nan 0.000 0.476 695 K N 0.830 120.682 120.400 -0.913 0.000 2.089 695 K HA -0.220 4.016 4.320 -0.140 0.000 0.210 695 K C 1.767 177.870 176.600 -0.829 0.000 1.048 695 K CA 1.707 56.921 56.287 -1.790 0.000 0.926 695 K CB -0.094 31.574 32.500 -1.386 0.000 0.714 695 K HN -0.039 nan 8.250 nan 0.000 0.448 696 K N 0.434 120.528 120.400 -0.510 0.000 2.361 696 K HA 0.088 4.324 4.320 -0.140 0.000 0.196 696 K C 0.506 176.924 176.600 -0.304 0.000 1.039 696 K CA 0.171 56.266 56.287 -0.320 0.000 1.001 696 K CB 0.275 32.641 32.500 -0.224 0.000 0.795 696 K HN 0.092 nan 8.250 nan 0.000 0.495 697 S N 1.123 116.583 115.700 -0.400 0.000 2.531 697 S HA 0.085 4.471 4.470 -0.140 0.000 0.279 697 S C 0.778 175.285 174.600 -0.155 0.000 1.305 697 S CA -0.059 57.919 58.200 -0.368 0.000 1.058 697 S CB 0.739 63.609 63.200 -0.551 0.000 0.899 697 S HN 0.009 nan 8.310 nan 0.000 0.493 698 K N 3.450 123.781 120.400 -0.115 0.000 2.374 698 K HA 0.326 4.562 4.320 -0.140 0.000 0.196 698 K C 0.132 176.713 176.600 -0.032 0.000 1.023 698 K CA 0.052 56.307 56.287 -0.054 0.000 1.103 698 K CB 0.178 32.645 32.500 -0.054 0.000 0.848 698 K HN 0.576 nan 8.250 nan 0.000 0.528 699 I N 1.682 122.239 120.570 -0.022 0.000 2.588 699 I HA -0.078 4.008 4.170 -0.140 0.000 0.283 699 I C 1.683 177.758 176.117 -0.070 0.000 1.119 699 I CA 0.370 61.647 61.300 -0.037 0.000 1.419 699 I CB 1.209 39.210 38.000 0.002 0.000 1.394 699 I HN 0.186 nan 8.210 nan 0.000 0.562 700 S N 3.611 119.256 115.700 -0.092 0.000 2.359 700 S HA -0.196 4.190 4.470 -0.140 0.000 0.224 700 S C 1.739 176.286 174.600 -0.088 0.000 1.035 700 S CA 1.771 59.933 58.200 -0.064 0.000 1.018 700 S CB -0.560 62.605 63.200 -0.058 0.000 0.876 700 S HN 0.764 nan 8.310 nan 0.000 0.448 701 T N 1.361 115.773 114.554 -0.237 0.000 2.652 701 T HA -0.087 4.179 4.350 -0.140 0.000 0.267 701 T C 1.529 176.180 174.700 -0.082 0.000 1.039 701 T CA 1.995 63.938 62.100 -0.263 0.000 1.153 701 T CB -0.587 67.979 68.868 -0.504 0.000 0.863 701 T HN 0.611 nan 8.240 nan 0.000 0.428 702 Y N 0.984 121.370 120.300 0.143 0.000 2.314 702 Y HA 0.075 4.545 4.550 -0.134 0.000 0.293 702 Y C 2.347 178.442 175.900 0.324 0.000 1.129 702 Y CA 0.126 58.401 58.100 0.292 0.000 1.201 702 Y CB -0.796 37.704 38.460 0.067 0.000 0.999 702 Y HN 0.232 nan 8.280 nan 0.000 0.541 703 D N 0.120 120.696 120.400 0.293 0.000 2.178 703 D HA -0.136 4.420 4.640 -0.140 0.000 0.202 703 D C 2.191 178.659 176.300 0.281 0.000 0.974 703 D CA 0.918 55.092 54.000 0.289 0.000 0.841 703 D CB 0.072 40.970 40.800 0.163 0.000 0.953 703 D HN -0.083 nan 8.370 nan 0.000 0.478 704 K N 0.025 120.540 120.400 0.191 0.000 2.032 704 K HA -0.131 4.105 4.320 -0.140 0.000 0.209 704 K C 2.097 178.842 176.600 0.243 0.000 1.048 704 K CA 1.123 57.511 56.287 0.168 0.000 0.927 704 K CB -0.299 32.258 32.500 0.094 0.000 0.712 704 K HN 0.311 nan 8.250 nan 0.000 0.441 705 M N -0.935 118.840 119.600 0.292 0.000 2.229 705 M HA -0.162 4.235 4.480 -0.140 0.000 0.264 705 M C 2.107 178.639 176.300 0.387 0.000 1.063 705 M CA 1.266 56.766 55.300 0.333 0.000 1.114 705 M CB -0.432 32.293 32.600 0.209 0.000 1.387 705 M HN 0.348 nan 8.290 nan 0.000 0.420 706 W N 1.634 123.071 121.300 0.229 0.000 2.358 706 W HA -0.192 4.387 4.660 -0.135 0.000 0.303 706 W C 2.171 178.785 176.519 0.158 0.000 1.208 706 W CA 1.546 59.007 57.345 0.193 0.000 1.274 706 W CB -0.157 29.437 29.460 0.224 0.000 1.138 706 W HN 0.224 nan 8.180 nan 0.000 0.515 707 A N 0.901 123.744 122.820 0.039 0.000 1.883 707 A HA -0.284 3.953 4.320 -0.140 0.000 0.217 707 A C 1.887 179.398 177.584 -0.121 0.000 1.186 707 A CA 1.840 53.803 52.037 -0.124 0.000 0.624 707 A CB -1.691 17.329 19.000 0.033 0.000 0.822 707 A HN 0.479 nan 8.150 nan 0.000 0.444 708 F N 0.426 120.315 119.950 -0.101 0.000 2.043 708 F HA -0.259 4.184 4.527 -0.140 0.000 0.297 708 F C 2.377 178.038 175.800 -0.233 0.000 1.121 708 F CA 2.504 60.422 58.000 -0.137 0.000 1.199 708 F CB -0.322 38.631 39.000 -0.078 0.000 0.968 708 F HN 0.187 nan 8.300 nan 0.000 0.478 709 M N -0.838 118.777 119.600 0.024 0.000 2.175 709 M HA -0.180 4.216 4.480 -0.140 0.000 0.264 709 M C 2.501 178.590 176.300 -0.352 0.000 1.063 709 M CA 1.630 56.865 55.300 -0.109 0.000 1.119 709 M CB -0.719 31.922 32.600 0.068 0.000 1.377 709 M HN 0.285 nan 8.290 nan 0.000 0.415 710 S N 0.624 115.944 115.700 -0.633 0.000 2.348 710 S HA -0.158 4.228 4.470 -0.140 0.000 0.221 710 S C 2.082 176.422 174.600 -0.434 0.000 1.033 710 S CA 2.018 59.756 58.200 -0.770 0.000 1.010 710 S CB -0.320 62.169 63.200 -1.185 0.000 0.891 710 S HN 0.626 nan 8.310 nan 0.000 0.442 711 S N 0.568 116.032 115.700 -0.393 0.000 2.399 711 S HA 0.011 4.397 4.470 -0.140 0.000 0.231 711 S C 1.544 175.962 174.600 -0.304 0.000 1.022 711 S CA 0.731 58.748 58.200 -0.306 0.000 0.983 711 S CB -0.367 62.657 63.200 -0.292 0.000 0.803 711 S HN 0.535 nan 8.310 nan 0.000 0.480 712 R N 0.200 120.474 120.500 -0.377 0.000 2.696 712 R HA 0.416 4.673 4.340 -0.140 0.000 0.355 712 R C 1.667 177.846 176.300 -0.201 0.000 1.138 712 R CA -0.291 55.615 56.100 -0.323 0.000 1.059 712 R CB 0.073 30.075 30.300 -0.496 0.000 1.380 712 R HN 0.345 nan 8.270 nan 0.000 0.578 713 R N 0.715 121.112 120.500 -0.171 0.000 2.136 713 R HA -0.283 3.973 4.340 -0.140 0.000 0.242 713 R C 1.818 178.094 176.300 -0.040 0.000 1.131 713 R CA 2.209 58.252 56.100 -0.094 0.000 0.937 713 R CB 0.041 30.290 30.300 -0.085 0.000 0.863 713 R HN 0.224 nan 8.270 nan 0.000 0.435 714 Q N -1.024 118.747 119.800 -0.049 0.000 2.389 714 Q HA -0.038 4.218 4.340 -0.140 0.000 0.204 714 Q C 1.607 177.590 176.000 -0.028 0.000 0.944 714 Q CA 1.219 57.006 55.803 -0.027 0.000 0.908 714 Q CB 0.334 29.055 28.738 -0.029 0.000 1.002 714 Q HN 0.408 nan 8.270 nan 0.000 0.493 715 S N -2.093 113.582 115.700 -0.042 0.000 2.503 715 S HA 0.080 4.466 4.470 -0.140 0.000 0.215 715 S C 1.401 175.999 174.600 -0.003 0.000 1.003 715 S CA 0.162 58.341 58.200 -0.035 0.000 0.910 715 S CB 0.802 63.973 63.200 -0.049 0.000 0.790 715 S HN 0.192 nan 8.310 nan 0.000 0.514 716 V N 0.610 120.544 119.914 0.033 0.000 3.572 716 V HA 0.467 4.503 4.120 -0.140 0.000 0.260 716 V C -0.312 175.928 176.094 0.242 0.000 1.324 716 V CA 0.011 62.411 62.300 0.166 0.000 1.068 716 V CB 0.563 32.471 31.823 0.141 0.000 0.837 716 V HN 0.329 nan 8.190 nan 0.000 0.450 717 L N 1.341 122.656 121.223 0.152 0.000 2.305 717 L HA 0.413 4.670 4.340 -0.140 0.000 0.281 717 L C 0.047 177.008 176.870 0.150 0.000 1.085 717 L CA 0.259 55.215 54.840 0.193 0.000 0.813 717 L CB 1.245 43.398 42.059 0.157 0.000 1.157 717 L HN 0.139 nan 8.230 nan 0.000 0.436 718 V N 1.779 121.811 119.914 0.198 0.000 3.211 718 V HA 0.587 4.624 4.120 -0.140 0.000 0.319 718 V C 0.713 176.884 176.094 0.129 0.000 1.096 718 V CA -0.511 61.855 62.300 0.109 0.000 1.029 718 V CB 1.418 33.261 31.823 0.033 0.000 1.137 718 V HN 0.845 nan 8.190 nan 0.000 0.453 719 K N 0.628 121.078 120.400 0.084 0.000 2.353 719 K HA 0.409 4.645 4.320 -0.140 0.000 0.195 719 K C 0.392 177.060 176.600 0.114 0.000 1.031 719 K CA 0.530 56.876 56.287 0.097 0.000 1.079 719 K CB 0.350 32.894 32.500 0.072 0.000 0.857 719 K HN 0.982 nan 8.250 nan 0.000 0.535 720 S N -0.980 114.786 115.700 0.110 0.000 2.615 720 S HA 0.253 4.639 4.470 -0.140 0.000 0.269 720 S C -0.183 174.499 174.600 0.137 0.000 1.161 720 S CA -0.938 57.341 58.200 0.133 0.000 0.817 720 S CB 1.104 64.371 63.200 0.111 0.000 1.131 720 S HN -0.090 nan 8.310 nan 0.000 0.467 721 N N 1.106 119.922 118.700 0.193 0.000 2.036 721 N HA -0.128 4.529 4.740 -0.140 0.000 0.195 721 N C 1.370 176.922 175.510 0.069 0.000 1.037 721 N CA 2.210 55.402 53.050 0.237 0.000 0.855 721 N CB -0.715 37.931 38.487 0.265 0.000 1.033 721 N HN 0.755 nan 8.380 nan 0.000 0.423 722 E N 0.876 121.116 120.200 0.067 0.000 2.085 722 E HA -0.118 4.148 4.350 -0.140 0.000 0.194 722 E C 1.865 178.432 176.600 -0.054 0.000 0.994 722 E CA 0.835 57.250 56.400 0.026 0.000 0.801 722 E CB -0.153 29.577 29.700 0.050 0.000 0.743 722 E HN 0.454 nan 8.360 nan 0.000 0.453 723 E N -0.242 119.916 120.200 -0.070 0.000 2.085 723 E HA -0.156 4.110 4.350 -0.140 0.000 0.194 723 E C 2.153 178.593 176.600 -0.267 0.000 0.994 723 E CA 1.071 57.398 56.400 -0.122 0.000 0.801 723 E CB -0.258 29.396 29.700 -0.077 0.000 0.743 723 E HN 0.382 nan 8.360 nan 0.000 0.453 724 G N 1.574 110.088 108.800 -0.477 0.000 2.421 724 G HA2 -0.221 3.655 3.960 -0.140 0.000 0.216 724 G HA3 -0.221 3.655 3.960 -0.140 0.000 0.216 724 G C 1.554 176.069 174.900 -0.642 0.000 1.171 724 G CA 0.535 44.994 45.100 -1.067 0.000 0.775 724 G HN 0.098 nan 8.290 nan 0.000 0.543 725 I N 1.373 121.726 120.570 -0.361 0.000 2.091 725 I HA -0.260 3.826 4.170 -0.140 0.000 0.239 725 I C 2.758 178.837 176.117 -0.063 0.000 1.061 725 I CA 1.967 63.221 61.300 -0.078 0.000 1.317 725 I CB -1.353 36.655 38.000 0.013 0.000 1.031 725 I HN 0.331 nan 8.210 nan 0.000 0.401 726 Q N 1.487 121.233 119.800 -0.090 0.000 2.135 726 Q HA -0.254 4.003 4.340 -0.140 0.000 0.204 726 Q C 2.249 178.193 176.000 -0.093 0.000 0.981 726 Q CA 2.059 57.818 55.803 -0.073 0.000 0.856 726 Q CB -0.344 28.351 28.738 -0.073 0.000 0.902 726 Q HN 0.302 nan 8.270 nan 0.000 0.425 727 R N -0.813 119.588 120.500 -0.165 0.000 2.189 727 R HA 0.021 4.277 4.340 -0.140 0.000 0.218 727 R C 1.689 177.939 176.300 -0.083 0.000 1.074 727 R CA 1.097 57.059 56.100 -0.230 0.000 0.991 727 R CB -0.273 29.724 30.300 -0.505 0.000 0.883 727 R HN 0.258 nan 8.270 nan 0.000 0.457 728 V N 0.226 120.173 119.914 0.055 0.000 2.346 728 V HA -0.129 3.908 4.120 -0.140 0.000 0.244 728 V C 2.049 178.179 176.094 0.060 0.000 1.037 728 V CA 1.527 63.939 62.300 0.185 0.000 1.029 728 V CB -0.287 31.666 31.823 0.218 0.000 0.663 728 V HN 0.268 nan 8.190 nan 0.000 0.454 729 L N -0.415 120.817 121.223 0.015 0.000 2.141 729 L HA -0.130 4.127 4.340 -0.140 0.000 0.209 729 L C 2.433 179.292 176.870 -0.019 0.000 1.094 729 L CA 1.685 56.518 54.840 -0.012 0.000 0.763 729 L CB -0.696 41.354 42.059 -0.014 0.000 0.908 729 L HN 0.337 nan 8.230 nan 0.000 0.437 730 T N -1.574 112.967 114.554 -0.021 0.000 2.983 730 T HA 0.024 4.290 4.350 -0.140 0.000 0.250 730 T C 1.151 175.844 174.700 -0.012 0.000 1.037 730 T CA 0.827 62.911 62.100 -0.026 0.000 1.142 730 T CB 0.149 68.990 68.868 -0.044 0.000 0.876 730 T HN 0.471 nan 8.240 nan 0.000 0.455 731 S N 0.807 116.508 115.700 0.002 0.000 2.721 731 S HA 0.496 4.883 4.470 -0.140 0.000 0.296 731 S C -0.963 173.691 174.600 0.089 0.000 1.093 731 S CA -0.728 57.494 58.200 0.037 0.000 0.959 731 S CB 1.085 64.301 63.200 0.027 0.000 1.301 731 S HN 0.078 nan 8.310 nan 0.000 0.550 732 D N 0.270 120.757 120.400 0.145 0.000 2.505 732 D HA 0.402 4.958 4.640 -0.140 0.000 0.242 732 D C -1.692 174.823 176.300 0.357 0.000 1.136 732 D CA -0.274 53.847 54.000 0.201 0.000 0.954 732 D CB -0.237 40.662 40.800 0.165 0.000 1.002 732 D HN 0.501 nan 8.370 nan 0.000 0.512 733 Y N 1.598 122.046 120.300 0.247 0.000 2.433 733 Y HA 0.589 5.055 4.550 -0.139 0.000 0.337 733 Y C -1.401 174.739 175.900 0.400 0.000 1.026 733 Y CA -1.079 57.185 58.100 0.273 0.000 1.037 733 Y CB 1.679 40.244 38.460 0.175 0.000 1.245 733 Y HN 0.280 nan 8.280 nan 0.000 0.443 734 A N 6.074 128.879 122.820 -0.024 0.000 2.260 734 A HA 0.535 4.771 4.320 -0.140 0.000 0.314 734 A C -1.821 175.626 177.584 -0.229 0.000 1.257 734 A CA -0.387 51.652 52.037 0.003 0.000 0.871 734 A CB 0.022 18.942 19.000 -0.133 0.000 1.166 734 A HN 0.614 nan 8.150 nan 0.000 0.522 735 F N 3.490 123.383 119.950 -0.094 0.000 2.404 735 F HA 0.501 4.948 4.527 -0.134 0.000 0.354 735 F C -0.407 175.419 175.800 0.043 0.000 1.122 735 F CA -1.363 56.642 58.000 0.010 0.000 1.080 735 F CB 0.962 40.115 39.000 0.256 0.000 1.131 735 F HN 0.434 nan 8.300 nan 0.000 0.471 736 L N 8.087 129.086 121.223 -0.374 0.000 2.363 736 L HA 0.312 4.568 4.340 -0.140 0.000 0.286 736 L C -0.019 176.458 176.870 -0.653 0.000 1.106 736 L CA 0.236 54.866 54.840 -0.351 0.000 0.859 736 L CB 0.141 42.127 42.059 -0.121 0.000 1.223 736 L HN 0.686 nan 8.230 nan 0.000 0.446 737 M N 2.257 121.555 119.600 -0.503 0.000 2.572 737 M HA 0.396 4.792 4.480 -0.140 0.000 0.299 737 M C -0.798 175.418 176.300 -0.139 0.000 1.205 737 M CA -0.632 54.420 55.300 -0.415 0.000 0.876 737 M CB 2.370 34.807 32.600 -0.272 0.000 1.728 737 M HN 0.384 nan 8.290 nan 0.000 0.458 738 E N 1.498 121.669 120.200 -0.047 0.000 2.299 738 E HA 0.079 4.345 4.350 -0.140 0.000 0.272 738 E C 0.882 177.506 176.600 0.041 0.000 1.043 738 E CA 0.067 56.460 56.400 -0.013 0.000 0.895 738 E CB 0.698 30.434 29.700 0.060 0.000 1.011 738 E HN 0.825 nan 8.360 nan 0.000 0.432 739 S N 2.486 118.174 115.700 -0.020 0.000 2.389 739 S HA -0.323 4.064 4.470 -0.140 0.000 0.231 739 S C 1.989 176.642 174.600 0.089 0.000 1.052 739 S CA 2.038 60.243 58.200 0.008 0.000 1.053 739 S CB -0.589 62.575 63.200 -0.060 0.000 0.886 739 S HN 0.643 nan 8.310 nan 0.000 0.456 740 T N 1.803 116.411 114.554 0.090 0.000 2.699 740 T HA -0.137 4.129 4.350 -0.140 0.000 0.268 740 T C 1.802 176.807 174.700 0.509 0.000 1.036 740 T CA 2.253 64.480 62.100 0.212 0.000 1.147 740 T CB -1.067 67.925 68.868 0.207 0.000 0.862 740 T HN 0.726 nan 8.240 nan 0.000 0.446 741 T N 1.270 116.093 114.554 0.449 0.000 2.985 741 T HA 0.184 4.451 4.350 -0.140 0.000 0.266 741 T C 1.905 176.849 174.700 0.407 0.000 1.076 741 T CA 0.618 62.997 62.100 0.465 0.000 1.135 741 T CB -0.169 68.932 68.868 0.389 0.000 0.890 741 T HN 0.356 nan 8.240 nan 0.000 0.480 742 I N 1.331 122.081 120.570 0.299 0.000 2.142 742 I HA -0.185 3.902 4.170 -0.140 0.000 0.240 742 I C 2.791 179.059 176.117 0.252 0.000 1.078 742 I CA 1.442 62.885 61.300 0.239 0.000 1.343 742 I CB -0.308 37.787 38.000 0.157 0.000 1.046 742 I HN 0.273 nan 8.210 nan 0.000 0.405 743 E N 0.417 120.787 120.200 0.283 0.000 2.171 743 E HA -0.294 3.972 4.350 -0.140 0.000 0.197 743 E C 2.060 178.921 176.600 0.434 0.000 0.997 743 E CA 1.459 58.040 56.400 0.301 0.000 0.810 743 E CB -0.072 29.785 29.700 0.261 0.000 0.738 743 E HN 0.438 nan 8.360 nan 0.000 0.467 744 F N 0.519 120.686 119.950 0.361 0.000 2.098 744 F HA -0.150 4.293 4.527 -0.140 0.000 0.294 744 F C 2.117 177.947 175.800 0.051 0.000 1.107 744 F CA 1.596 59.652 58.000 0.094 0.000 1.234 744 F CB -0.580 38.285 39.000 -0.224 0.000 1.002 744 F HN -0.025 nan 8.300 nan 0.000 0.472 745 V N -2.845 117.048 119.914 -0.036 0.000 2.626 745 V HA -0.155 3.881 4.120 -0.140 0.000 0.252 745 V C 2.195 178.231 176.094 -0.096 0.000 1.067 745 V CA 2.117 64.323 62.300 -0.155 0.000 1.081 745 V CB -1.751 30.103 31.823 0.051 0.000 0.686 745 V HN 0.459 nan 8.190 nan 0.000 0.468 746 T N 1.708 116.264 114.554 0.003 0.000 2.746 746 T HA -0.203 4.063 4.350 -0.140 0.000 0.267 746 T C 1.637 176.327 174.700 -0.016 0.000 1.039 746 T CA 2.173 64.287 62.100 0.022 0.000 1.142 746 T CB -0.344 68.567 68.868 0.072 0.000 0.866 746 T HN 0.920 nan 8.240 nan 0.000 0.444 747 Q N -0.328 119.449 119.800 -0.038 0.000 2.212 747 Q HA 0.291 4.547 4.340 -0.140 0.000 0.213 747 Q C 1.584 177.513 176.000 -0.118 0.000 0.874 747 Q CA 0.005 55.781 55.803 -0.045 0.000 0.965 747 Q CB 0.288 29.034 28.738 0.013 0.000 1.074 747 Q HN 0.282 nan 8.270 nan 0.000 0.473 748 R N -0.043 120.348 120.500 -0.182 0.000 2.507 748 R HA 0.191 4.448 4.340 -0.140 0.000 0.230 748 R C -0.541 175.682 176.300 -0.128 0.000 0.897 748 R CA 0.170 56.141 56.100 -0.215 0.000 1.006 748 R CB 0.809 30.847 30.300 -0.438 0.000 1.341 748 R HN 0.232 nan 8.270 nan 0.000 0.604 749 N N -0.908 117.735 118.700 -0.096 0.000 2.410 749 N HA 0.156 4.813 4.740 -0.140 0.000 0.287 749 N C -0.343 175.150 175.510 -0.029 0.000 1.044 749 N CA -0.569 52.450 53.050 -0.051 0.000 0.881 749 N CB 1.657 40.121 38.487 -0.038 0.000 1.405 749 N HN 0.012 nan 8.380 nan 0.000 0.490 750 c N 2.196 120.783 118.600 -0.022 0.000 2.626 750 c HA 0.218 4.704 4.570 -0.140 0.000 0.266 750 c C 1.506 175.592 174.090 -0.006 0.000 1.317 750 c CA -0.152 56.170 56.329 -0.012 0.000 1.716 750 c CB -1.414 41.089 42.510 -0.011 0.000 1.819 750 c HN 0.719 nan 8.230 nan 0.000 0.578 751 N N 0.236 118.931 118.700 -0.009 0.000 2.299 751 N HA 0.163 4.820 4.740 -0.140 0.000 0.187 751 N C -0.287 175.219 175.510 -0.008 0.000 1.099 751 N CA 0.433 53.475 53.050 -0.013 0.000 0.867 751 N CB 0.145 38.619 38.487 -0.020 0.000 0.974 751 N HN 0.256 nan 8.380 nan 0.000 0.477 752 L N -0.185 121.044 121.223 0.010 0.000 2.317 752 L HA 0.489 4.745 4.340 -0.140 0.000 0.281 752 L C 0.385 177.287 176.870 0.054 0.000 1.024 752 L CA -0.245 54.617 54.840 0.036 0.000 0.810 752 L CB 1.702 43.792 42.059 0.052 0.000 1.240 752 L HN -0.193 nan 8.230 nan 0.000 0.427 753 T N 2.227 116.830 114.554 0.083 0.000 2.883 753 T HA 0.376 4.643 4.350 -0.140 0.000 0.296 753 T C -1.068 173.701 174.700 0.114 0.000 1.117 753 T CA -0.518 61.635 62.100 0.089 0.000 1.006 753 T CB 1.469 70.384 68.868 0.078 0.000 1.191 753 T HN 0.591 nan 8.240 nan 0.000 0.508 754 Q N 2.470 122.323 119.800 0.089 0.000 2.243 754 Q HA 0.540 4.796 4.340 -0.140 0.000 0.252 754 Q C -1.008 175.029 176.000 0.061 0.000 0.909 754 Q CA -0.481 55.368 55.803 0.077 0.000 0.922 754 Q CB 0.782 29.554 28.738 0.057 0.000 1.215 754 Q HN 0.616 nan 8.270 nan 0.000 0.427 755 I N 3.717 124.313 120.570 0.044 0.000 2.362 755 I HA 0.443 4.529 4.170 -0.140 0.000 0.289 755 I C 0.476 176.584 176.117 -0.015 0.000 0.994 755 I CA 0.030 61.337 61.300 0.012 0.000 1.158 755 I CB 1.450 39.440 38.000 -0.017 0.000 1.315 755 I HN 0.964 nan 8.210 nan 0.000 0.451 756 G N 4.229 113.020 108.800 -0.015 0.000 2.741 756 G HA2 -0.087 3.790 3.960 -0.140 0.000 0.222 756 G HA3 -0.087 3.790 3.960 -0.140 0.000 0.222 756 G C 0.066 174.954 174.900 -0.020 0.000 1.364 756 G CA -0.346 44.742 45.100 -0.021 0.000 0.866 756 G HN 0.925 nan 8.290 nan 0.000 0.555 757 G N -1.582 107.202 108.800 -0.025 0.000 2.882 757 G HA2 0.598 4.474 3.960 -0.140 0.000 0.164 757 G HA3 0.598 4.474 3.960 -0.140 0.000 0.164 757 G C -0.071 174.796 174.900 -0.055 0.000 1.429 757 G CA -0.527 44.551 45.100 -0.036 0.000 1.059 757 G HN 0.884 nan 8.290 nan 0.000 0.581 758 L N 1.423 122.601 121.223 -0.074 0.000 2.257 758 L HA 0.351 4.607 4.340 -0.140 0.000 0.290 758 L C 1.445 178.231 176.870 -0.140 0.000 1.044 758 L CA -0.091 54.676 54.840 -0.121 0.000 0.810 758 L CB 1.214 43.192 42.059 -0.136 0.000 1.193 758 L HN 0.472 nan 8.230 nan 0.000 0.425 759 I N 1.647 122.098 120.570 -0.198 0.000 2.315 759 I HA -0.215 3.871 4.170 -0.140 0.000 0.248 759 I C 0.989 176.857 176.117 -0.415 0.000 1.117 759 I CA 1.222 62.370 61.300 -0.252 0.000 1.404 759 I CB 0.140 37.951 38.000 -0.315 0.000 1.071 759 I HN 0.733 nan 8.210 nan 0.000 0.419 760 D N -0.651 119.427 120.400 -0.537 0.000 3.076 760 D HA 0.297 4.854 4.640 -0.140 0.000 0.301 760 D C -0.777 175.317 176.300 -0.343 0.000 1.260 760 D CA -0.431 53.276 54.000 -0.488 0.000 1.027 760 D CB 1.072 41.359 40.800 -0.855 0.000 1.370 760 D HN -0.043 nan 8.370 nan 0.000 0.602 761 S N -1.300 114.222 115.700 -0.297 0.000 2.677 761 S HA 0.702 5.088 4.470 -0.140 0.000 0.283 761 S C -0.698 173.749 174.600 -0.256 0.000 1.159 761 S CA -0.920 57.126 58.200 -0.256 0.000 1.001 761 S CB 1.933 65.018 63.200 -0.191 0.000 1.032 761 S HN 0.455 nan 8.310 nan 0.000 0.487 762 K N 1.086 121.307 120.400 -0.299 0.000 2.393 762 K HA 0.958 5.194 4.320 -0.140 0.000 0.241 762 K C 0.234 176.622 176.600 -0.353 0.000 1.055 762 K CA -0.357 55.745 56.287 -0.308 0.000 0.951 762 K CB 1.288 33.589 32.500 -0.333 0.000 1.285 762 K HN 0.925 nan 8.250 nan 0.000 0.500 763 G N -0.404 108.163 108.800 -0.388 0.000 2.696 763 G HA2 0.467 4.344 3.960 -0.140 0.000 0.295 763 G HA3 0.467 4.344 3.960 -0.140 0.000 0.295 763 G C -1.882 172.742 174.900 -0.460 0.000 1.398 763 G CA -0.441 44.390 45.100 -0.447 0.000 0.920 763 G HN 0.221 nan 8.290 nan 0.000 0.492 764 Y N 0.331 120.321 120.300 -0.516 0.000 2.341 764 Y HA 0.633 5.126 4.550 -0.094 0.000 0.340 764 Y C 0.902 176.436 175.900 -0.610 0.000 0.997 764 Y CA -1.130 56.612 58.100 -0.598 0.000 1.149 764 Y CB 1.915 39.900 38.460 -0.791 0.000 1.171 764 Y HN 0.659 nan 8.280 nan 0.000 0.494 765 G N 1.780 110.566 108.800 -0.023 0.000 2.452 765 G HA2 0.486 4.362 3.960 -0.140 0.000 0.324 765 G HA3 0.486 4.362 3.960 -0.140 0.000 0.324 765 G C -1.158 174.109 174.900 0.611 0.000 1.214 765 G CA -0.825 44.440 45.100 0.275 0.000 0.947 765 G HN 0.438 nan 8.290 nan 0.000 0.478 766 V N 1.386 121.638 119.914 0.563 0.000 2.509 766 V HA 0.297 4.333 4.120 -0.140 0.000 0.297 766 V C 1.396 177.642 176.094 0.252 0.000 1.014 766 V CA 0.694 63.184 62.300 0.317 0.000 1.127 766 V CB 0.497 32.405 31.823 0.142 0.000 0.925 766 V HN 0.852 nan 8.190 nan 0.000 0.480 767 G N 3.543 112.408 108.800 0.109 0.000 2.420 767 G HA2 0.554 4.430 3.960 -0.140 0.000 0.284 767 G HA3 0.554 4.430 3.960 -0.140 0.000 0.284 767 G C -0.360 174.420 174.900 -0.200 0.000 1.177 767 G CA -0.177 44.807 45.100 -0.193 0.000 0.841 767 G HN 0.686 nan 8.290 nan 0.000 0.527 768 T N 2.476 116.852 114.554 -0.297 0.000 3.097 768 T HA 0.502 4.769 4.350 -0.140 0.000 0.332 768 T C -2.742 171.806 174.700 -0.252 0.000 1.269 768 T CA -0.557 61.424 62.100 -0.197 0.000 1.076 768 T CB 2.126 70.928 68.868 -0.110 0.000 1.209 768 T HN 0.246 nan 8.240 nan 0.000 0.474 769 P HA 0.128 nan 4.420 nan 0.000 0.267 769 P C -0.293 176.875 177.300 -0.220 0.000 1.201 769 P CA -0.404 62.526 63.100 -0.284 0.000 0.775 769 P CB 0.311 31.802 31.700 -0.349 0.000 0.854 770 M N 2.724 122.191 119.600 -0.222 0.000 2.408 770 M HA 0.217 4.613 4.480 -0.140 0.000 0.363 770 M C 1.181 177.424 176.300 -0.096 0.000 1.636 770 M CA 1.583 56.792 55.300 -0.152 0.000 1.029 770 M CB -1.575 30.945 32.600 -0.135 0.000 2.068 770 M HN 0.666 nan 8.290 nan 0.000 0.466 771 G N 3.024 111.773 108.800 -0.085 0.000 2.162 771 G HA2 -0.267 3.610 3.960 -0.140 0.000 0.260 771 G HA3 -0.267 3.610 3.960 -0.140 0.000 0.260 771 G C 0.277 175.127 174.900 -0.083 0.000 0.976 771 G CA 0.490 45.550 45.100 -0.067 0.000 0.655 771 G HN 1.140 nan 8.290 nan 0.000 0.533 772 S N 1.168 116.810 115.700 -0.097 0.000 2.573 772 S HA 0.306 4.692 4.470 -0.140 0.000 0.297 772 S C 0.562 175.053 174.600 -0.182 0.000 1.280 772 S CA 0.153 58.270 58.200 -0.138 0.000 1.061 772 S CB 1.018 64.160 63.200 -0.095 0.000 0.812 772 S HN 0.268 nan 8.310 nan 0.000 0.500 773 P HA -0.119 nan 4.420 nan 0.000 0.215 773 P C 0.829 178.003 177.300 -0.210 0.000 1.157 773 P CA 1.415 64.334 63.100 -0.302 0.000 0.863 773 P CB -0.212 31.219 31.700 -0.448 0.000 0.787 774 Y N 0.883 121.142 120.300 -0.068 0.000 2.193 774 Y HA -0.176 4.289 4.550 -0.142 0.000 0.285 774 Y C 3.000 178.857 175.900 -0.071 0.000 1.166 774 Y CA 0.949 58.993 58.100 -0.092 0.000 1.181 774 Y CB -1.674 36.688 38.460 -0.163 0.000 0.976 774 Y HN -0.086 nan 8.280 nan 0.000 0.520 775 R N 0.884 121.428 120.500 0.074 0.000 2.179 775 R HA -0.287 3.969 4.340 -0.140 0.000 0.238 775 R C 1.593 177.922 176.300 0.048 0.000 1.119 775 R CA 2.684 58.810 56.100 0.044 0.000 0.915 775 R CB -0.644 29.663 30.300 0.012 0.000 0.870 775 R HN 0.267 nan 8.270 nan 0.000 0.432 776 D N -0.353 120.068 120.400 0.034 0.000 2.228 776 D HA -0.155 4.401 4.640 -0.140 0.000 0.203 776 D C 1.814 178.141 176.300 0.046 0.000 0.988 776 D CA 1.621 55.642 54.000 0.035 0.000 0.864 776 D CB -0.029 40.784 40.800 0.021 0.000 0.928 776 D HN 0.426 nan 8.370 nan 0.000 0.469 777 K N -0.129 120.304 120.400 0.056 0.000 2.031 777 K HA 0.060 4.296 4.320 -0.140 0.000 0.205 777 K C 2.165 178.804 176.600 0.066 0.000 1.049 777 K CA 0.542 56.868 56.287 0.064 0.000 0.939 777 K CB 0.003 32.553 32.500 0.084 0.000 0.717 777 K HN 0.138 nan 8.250 nan 0.000 0.438 778 I N 0.934 121.542 120.570 0.062 0.000 2.208 778 I HA -0.314 3.772 4.170 -0.140 0.000 0.245 778 I C 2.159 178.320 176.117 0.072 0.000 1.097 778 I CA 1.250 62.585 61.300 0.059 0.000 1.363 778 I CB -0.673 37.350 38.000 0.038 0.000 1.051 778 I HN 0.205 nan 8.210 nan 0.000 0.413 779 T N 1.462 116.061 114.554 0.075 0.000 2.652 779 T HA -0.170 4.096 4.350 -0.140 0.000 0.267 779 T C 1.914 176.655 174.700 0.068 0.000 1.039 779 T CA 1.703 63.851 62.100 0.079 0.000 1.153 779 T CB -0.295 68.614 68.868 0.069 0.000 0.863 779 T HN 0.253 nan 8.240 nan 0.000 0.428 780 I N 1.222 121.826 120.570 0.057 0.000 2.226 780 I HA -0.190 3.896 4.170 -0.140 0.000 0.245 780 I C 2.900 179.048 176.117 0.051 0.000 1.100 780 I CA 1.183 62.513 61.300 0.050 0.000 1.374 780 I CB -0.538 37.488 38.000 0.043 0.000 1.057 780 I HN 0.190 nan 8.210 nan 0.000 0.413 781 A N 0.910 123.763 122.820 0.056 0.000 1.978 781 A HA -0.166 4.070 4.320 -0.140 0.000 0.220 781 A C 2.284 179.899 177.584 0.051 0.000 1.170 781 A CA 1.462 53.531 52.037 0.053 0.000 0.636 781 A CB -0.722 18.315 19.000 0.062 0.000 0.810 781 A HN 0.379 nan 8.150 nan 0.000 0.448 782 I N -0.491 120.119 120.570 0.066 0.000 2.094 782 I HA -0.250 3.837 4.170 -0.140 0.000 0.234 782 I C 2.309 178.476 176.117 0.082 0.000 1.063 782 I CA 1.290 62.641 61.300 0.086 0.000 1.328 782 I CB -0.440 37.639 38.000 0.132 0.000 1.058 782 I HN 0.270 nan 8.210 nan 0.000 0.400 783 L N 0.273 121.541 121.223 0.074 0.000 2.137 783 L HA -0.319 3.938 4.340 -0.140 0.000 0.213 783 L C 2.639 179.540 176.870 0.051 0.000 1.085 783 L CA 1.477 56.353 54.840 0.060 0.000 0.760 783 L CB -0.706 41.381 42.059 0.048 0.000 0.893 783 L HN 0.439 nan 8.230 nan 0.000 0.434 784 Q N 0.337 120.165 119.800 0.046 0.000 2.119 784 Q HA -0.182 4.074 4.340 -0.140 0.000 0.201 784 Q C 2.331 178.354 176.000 0.039 0.000 0.972 784 Q CA 1.290 57.115 55.803 0.037 0.000 0.847 784 Q CB 0.036 28.793 28.738 0.033 0.000 0.903 784 Q HN 0.561 nan 8.270 nan 0.000 0.433 785 L N 0.281 121.532 121.223 0.046 0.000 2.044 785 L HA -0.174 4.082 4.340 -0.140 0.000 0.205 785 L C 2.659 179.569 176.870 0.068 0.000 1.075 785 L CA 1.134 56.004 54.840 0.050 0.000 0.747 785 L CB -0.623 41.464 42.059 0.047 0.000 0.903 785 L HN 0.241 nan 8.230 nan 0.000 0.435 786 Q N 1.021 120.869 119.800 0.080 0.000 2.096 786 Q HA -0.280 3.976 4.340 -0.140 0.000 0.204 786 Q C 1.914 177.949 176.000 0.059 0.000 0.982 786 Q CA 2.210 58.065 55.803 0.087 0.000 0.850 786 Q CB -0.210 28.579 28.738 0.086 0.000 0.901 786 Q HN 0.512 nan 8.270 nan 0.000 0.422 787 E N 0.278 120.504 120.200 0.044 0.000 2.013 787 E HA -0.280 3.986 4.350 -0.140 0.000 0.202 787 E C 1.710 178.322 176.600 0.020 0.000 1.018 787 E CA 1.978 58.394 56.400 0.028 0.000 0.834 787 E CB -0.324 29.391 29.700 0.024 0.000 0.770 787 E HN 0.703 nan 8.360 nan 0.000 0.459 788 E N -0.868 119.346 120.200 0.024 0.000 2.338 788 E HA -0.031 4.235 4.350 -0.140 0.000 0.197 788 E C 1.031 177.641 176.600 0.016 0.000 1.007 788 E CA 0.608 57.017 56.400 0.016 0.000 0.849 788 E CB 0.058 29.769 29.700 0.019 0.000 0.774 788 E HN 0.455 nan 8.360 nan 0.000 0.506 789 G N 1.542 110.363 108.800 0.035 0.000 2.140 789 G HA2 -0.222 3.654 3.960 -0.140 0.000 0.211 789 G HA3 -0.222 3.654 3.960 -0.140 0.000 0.211 789 G C 0.758 175.719 174.900 0.102 0.000 1.013 789 G CA 0.224 45.352 45.100 0.047 0.000 0.705 789 G HN 0.083 nan 8.290 nan 0.000 0.508 790 K N -0.213 120.246 120.400 0.098 0.000 2.062 790 K HA 0.191 4.427 4.320 -0.140 0.000 0.205 790 K C 2.703 179.401 176.600 0.163 0.000 1.051 790 K CA 1.079 57.432 56.287 0.110 0.000 0.941 790 K CB -0.275 32.266 32.500 0.069 0.000 0.719 790 K HN 0.540 nan 8.250 nan 0.000 0.440 791 L N 0.268 121.600 121.223 0.181 0.000 2.017 791 L HA -0.233 4.023 4.340 -0.140 0.000 0.208 791 L C 2.716 179.768 176.870 0.303 0.000 1.073 791 L CA 1.464 56.462 54.840 0.263 0.000 0.745 791 L CB -0.915 41.300 42.059 0.260 0.000 0.894 791 L HN 0.374 nan 8.230 nan 0.000 0.432 792 H N 0.396 119.546 119.070 0.133 0.000 2.394 792 H HA -0.219 4.250 4.556 -0.145 0.000 0.297 792 H C 2.209 177.605 175.328 0.113 0.000 1.113 792 H CA 1.851 57.952 56.048 0.089 0.000 1.277 792 H CB 0.137 29.928 29.762 0.050 0.000 1.370 792 H HN 0.225 nan 8.280 nan 0.000 0.506 793 M N -0.446 119.330 119.600 0.294 0.000 2.236 793 M HA -0.090 4.306 4.480 -0.140 0.000 0.266 793 M C 2.598 179.019 176.300 0.202 0.000 1.070 793 M CA 0.805 56.238 55.300 0.222 0.000 1.137 793 M CB -0.541 32.167 32.600 0.180 0.000 1.378 793 M HN 0.304 nan 8.290 nan 0.000 0.426 794 M N -0.098 119.675 119.600 0.289 0.000 2.099 794 M HA -0.204 4.192 4.480 -0.140 0.000 0.262 794 M C 2.183 178.886 176.300 0.670 0.000 1.067 794 M CA 1.601 57.176 55.300 0.460 0.000 1.124 794 M CB -0.405 32.434 32.600 0.399 0.000 1.353 794 M HN 0.022 nan 8.290 nan 0.000 0.410 795 K N 0.852 121.553 120.400 0.503 0.000 2.001 795 K HA -0.243 3.993 4.320 -0.140 0.000 0.214 795 K C 1.748 178.470 176.600 0.203 0.000 1.050 795 K CA 2.025 58.409 56.287 0.162 0.000 0.934 795 K CB -0.286 32.086 32.500 -0.214 0.000 0.718 795 K HN 0.121 nan 8.250 nan 0.000 0.443 796 E N 0.641 120.870 120.200 0.048 0.000 2.070 796 E HA -0.242 4.024 4.350 -0.140 0.000 0.197 796 E C 1.853 178.540 176.600 0.144 0.000 1.004 796 E CA 1.901 58.330 56.400 0.049 0.000 0.805 796 E CB -0.151 29.541 29.700 -0.014 0.000 0.744 796 E HN 0.368 nan 8.360 nan 0.000 0.451 797 K N -0.711 119.761 120.400 0.118 0.000 1.987 797 K HA -0.202 4.035 4.320 -0.140 0.000 0.216 797 K C 1.905 178.467 176.600 -0.062 0.000 1.051 797 K CA 2.098 58.343 56.287 -0.070 0.000 0.942 797 K CB -0.436 31.903 32.500 -0.268 0.000 0.722 797 K HN 0.237 nan 8.250 nan 0.000 0.444 798 W N -0.820 120.638 121.300 0.262 0.000 2.584 798 W HA -0.019 4.556 4.660 -0.142 0.000 0.264 798 W C 2.066 178.688 176.519 0.171 0.000 1.264 798 W CA -0.269 57.169 57.345 0.155 0.000 1.306 798 W CB -0.153 29.327 29.460 0.034 0.000 1.110 798 W HN 0.262 nan 8.180 nan 0.000 0.606 799 W N 0.593 122.054 121.300 0.269 0.000 2.574 799 W HA 0.111 4.698 4.660 -0.122 0.000 0.282 799 W C 1.330 177.943 176.519 0.157 0.000 1.197 799 W CA 0.345 57.848 57.345 0.263 0.000 1.376 799 W CB -0.536 29.013 29.460 0.150 0.000 1.091 799 W HN -0.333 nan 8.180 nan 0.000 0.569 800 R N 0.884 121.579 120.500 0.325 0.000 2.694 800 R HA 0.384 4.640 4.340 -0.140 0.000 0.268 800 R C 0.292 176.662 176.300 0.116 0.000 1.061 800 R CA 1.811 58.014 56.100 0.172 0.000 1.133 800 R CB 0.535 30.904 30.300 0.113 0.000 1.020 800 R HN 0.121 nan 8.270 nan 0.000 0.475 801 G N 1.676 110.516 108.800 0.067 0.000 2.552 801 G HA2 -0.052 3.824 3.960 -0.140 0.000 0.137 801 G HA3 -0.052 3.824 3.960 -0.140 0.000 0.137 801 G C -0.296 174.612 174.900 0.014 0.000 1.135 801 G CA -0.115 45.006 45.100 0.034 0.000 1.047 801 G HN 0.632 nan 8.290 nan 0.000 0.501 802 N N 0.205 118.903 118.700 -0.002 0.000 2.067 802 N HA 0.175 4.832 4.740 -0.140 0.000 0.190 802 N C 1.249 176.757 175.510 -0.003 0.000 1.013 802 N CA 1.899 54.944 53.050 -0.009 0.000 0.892 802 N CB -0.300 38.172 38.487 -0.025 0.000 1.067 802 N HN 1.651 nan 8.380 nan 0.000 0.641 803 G N -1.532 107.263 108.800 -0.008 0.000 2.302 803 G HA2 0.334 4.210 3.960 -0.140 0.000 0.264 803 G HA3 0.334 4.210 3.960 -0.140 0.000 0.264 803 G C -1.663 173.235 174.900 -0.004 0.000 1.335 803 G CA -0.489 44.611 45.100 0.001 0.000 0.982 803 G HN 0.730 nan 8.290 nan 0.000 0.473 804 c N 0.000 118.602 118.600 0.003 0.000 2.653 804 c HA 0.000 4.486 4.570 -0.140 0.000 0.325 804 c CA 0.000 56.331 56.329 0.004 0.000 1.963 804 c CB 0.000 42.511 42.510 0.002 0.000 2.134 804 c HN 0.000 nan 8.230 nan 0.000 0.568