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 2rc4_1_A DATA FIRST_RESID 507 DATA SEQUENCE RCPSVIEFGK YEIHTWYSSP YPQEYSRLPK LYLCEFCLKY MKSRTILQQH DATA SEQUENCE MKKCGWFHPP ANEIYRKNNI SVFEVDGNVS TIYCQNLCLL AKLFLDHKTL DATA SEQUENCE YYDVEPFLFY VLTQNDVKGC HLVGYFSKEK HCQQKYNVSC IMILPQYQRK DATA SEQUENCE GYGRFLIDFS YLLSKREGQA GSPEKPLSDL GRLSYMAYWK SVILECLYHQ DATA SEQUENCE NDKQISIKKL SKLTGICPQD ITSTLHHLRM LDXXXXXXXX XRREKLIQDH DATA SEQUENCE MAKLQLNLRP VDVDPECLRW TPV 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 507 R HA 0.000 nan 4.340 nan 0.000 0.208 507 R C 0.000 176.291 176.300 -0.015 0.000 0.893 507 R CA 0.000 56.095 56.100 -0.009 0.000 0.921 507 R CB 0.000 30.301 30.300 0.002 0.000 0.687 508 C N 2.246 121.541 119.300 -0.009 0.000 2.842 508 C HA 0.859 5.324 4.460 0.008 0.000 0.311 508 C C -2.053 172.924 174.990 -0.021 0.000 1.312 508 C CA -1.172 57.842 59.018 -0.006 0.000 1.651 508 C CB -0.011 27.737 27.740 0.014 0.000 1.826 508 C HN 0.668 nan 8.230 nan 0.000 0.491 509 P HA 0.456 nan 4.420 nan 0.000 0.330 509 P C 0.962 178.202 177.300 -0.101 0.000 1.274 509 P CA 0.107 63.157 63.100 -0.084 0.000 0.802 509 P CB 1.523 33.159 31.700 -0.107 0.000 1.384 510 S N -1.442 114.196 115.700 -0.103 0.000 2.348 510 S HA 0.131 4.606 4.470 0.008 0.000 0.219 510 S C 0.933 175.416 174.600 -0.195 0.000 1.033 510 S CA 1.266 59.402 58.200 -0.107 0.000 0.974 510 S CB -0.945 62.202 63.200 -0.088 0.000 0.868 510 S HN 0.498 nan 8.310 nan 0.000 0.459 511 V N 1.984 121.742 119.914 -0.260 0.000 2.864 511 V HA 0.816 4.941 4.120 0.008 0.000 0.314 511 V C -0.427 175.497 176.094 -0.284 0.000 1.073 511 V CA -1.314 60.772 62.300 -0.357 0.000 0.956 511 V CB 1.590 33.143 31.823 -0.451 0.000 1.023 511 V HN 0.508 nan 8.190 nan 0.000 0.435 512 I N -0.086 120.336 120.570 -0.246 0.000 2.934 512 I HA 0.828 5.003 4.170 0.008 0.000 0.306 512 I C -0.704 175.296 176.117 -0.195 0.000 1.110 512 I CA -0.725 60.429 61.300 -0.243 0.000 1.019 512 I CB 2.477 40.382 38.000 -0.158 0.000 1.227 512 I HN 0.636 nan 8.210 nan 0.000 0.434 513 E N 3.118 123.173 120.200 -0.242 0.000 2.129 513 E HA 0.356 4.711 4.350 0.008 0.000 0.268 513 E C -1.331 175.311 176.600 0.070 0.000 0.900 513 E CA -0.555 55.792 56.400 -0.088 0.000 0.755 513 E CB 2.150 31.759 29.700 -0.152 0.000 1.117 513 E HN 0.439 nan 8.360 nan 0.000 0.410 514 F N 1.167 121.100 119.950 -0.030 0.000 2.190 514 F HA 0.375 4.907 4.527 0.008 0.000 0.286 514 F C 1.408 177.194 175.800 -0.024 0.000 1.025 514 F CA 0.111 58.104 58.000 -0.011 0.000 1.135 514 F CB 0.206 39.237 39.000 0.052 0.000 1.748 514 F HN 0.453 nan 8.300 nan 0.000 0.542 515 G N 1.107 109.793 108.800 -0.191 0.000 2.391 515 G HA2 0.167 4.132 3.960 0.008 0.000 0.234 515 G HA3 0.167 4.132 3.960 0.008 0.000 0.234 515 G C 0.477 175.320 174.900 -0.095 0.000 1.284 515 G CA 0.293 45.300 45.100 -0.156 0.000 0.873 515 G HN 0.941 nan 8.290 nan 0.000 0.549 516 K N 1.241 121.546 120.400 -0.159 0.000 8.035 516 K HA -0.406 3.919 4.320 0.008 0.000 0.472 516 K C 0.462 176.970 176.600 -0.153 0.000 0.607 516 K CA 2.341 58.490 56.287 -0.229 0.000 1.544 516 K CB -1.845 30.405 32.500 -0.417 0.000 1.045 516 K HN 0.547 nan 8.250 nan 0.000 0.979 517 Y N 1.968 122.273 120.300 0.008 0.000 2.652 517 Y HA 0.340 4.894 4.550 0.008 0.000 0.344 517 Y C 1.247 177.159 175.900 0.019 0.000 1.254 517 Y CA 0.137 58.236 58.100 -0.003 0.000 1.480 517 Y CB 0.150 38.580 38.460 -0.050 0.000 1.345 517 Y HN 0.492 nan 8.280 nan 0.000 0.617 518 E N 2.911 123.218 120.200 0.179 0.000 2.129 518 E HA 0.596 4.951 4.350 0.008 0.000 0.268 518 E C -1.350 175.327 176.600 0.127 0.000 0.900 518 E CA -0.880 55.578 56.400 0.097 0.000 0.755 518 E CB 0.812 30.548 29.700 0.060 0.000 1.117 518 E HN 0.557 nan 8.360 nan 0.000 0.410 519 I N 2.334 122.956 120.570 0.086 0.000 2.377 519 I HA 0.215 4.390 4.170 0.008 0.000 0.293 519 I C 0.287 176.486 176.117 0.136 0.000 0.987 519 I CA -0.661 60.716 61.300 0.128 0.000 1.185 519 I CB 1.745 39.798 38.000 0.088 0.000 1.341 519 I HN 0.605 nan 8.210 nan 0.000 0.455 520 H N 4.860 124.002 119.070 0.120 0.000 2.652 520 H HA 0.217 4.778 4.556 0.008 0.000 0.298 520 H C -0.021 175.469 175.328 0.271 0.000 1.076 520 H CA -0.368 55.761 56.048 0.135 0.000 1.360 520 H CB 0.970 30.797 29.762 0.109 0.000 1.421 520 H HN 0.528 nan 8.280 nan 0.000 0.464 521 T N 2.555 117.208 114.554 0.165 0.000 2.795 521 T HA -0.104 4.251 4.350 0.008 0.000 0.314 521 T C 0.710 175.584 174.700 0.289 0.000 1.069 521 T CA 0.005 62.116 62.100 0.020 0.000 1.071 521 T CB 0.682 69.435 68.868 -0.191 0.000 0.988 521 T HN 0.619 nan 8.240 nan 0.000 0.543 522 W N -0.146 121.030 121.300 -0.207 0.000 2.777 522 W HA 0.334 4.999 4.660 0.008 0.000 0.260 522 W C 0.081 176.147 176.519 -0.754 0.000 1.194 522 W CA -0.269 56.838 57.345 -0.396 0.000 1.447 522 W CB -0.328 28.950 29.460 -0.303 0.000 1.009 522 W HN 0.601 nan 8.180 nan 0.000 0.613 523 Y N -1.029 119.333 120.300 0.102 0.000 2.705 523 Y HA 0.484 5.039 4.550 0.008 0.000 0.332 523 Y C 0.709 176.584 175.900 -0.041 0.000 1.157 523 Y CA -1.592 56.522 58.100 0.024 0.000 1.091 523 Y CB 0.485 38.958 38.460 0.022 0.000 1.301 523 Y HN -0.533 nan 8.280 nan 0.000 0.488 524 S N 0.246 116.039 115.700 0.155 0.000 2.600 524 S HA 0.467 4.942 4.470 0.008 0.000 0.265 524 S C -0.488 174.151 174.600 0.065 0.000 1.325 524 S CA -0.459 57.783 58.200 0.071 0.000 1.002 524 S CB 1.030 64.263 63.200 0.055 0.000 0.921 524 S HN 0.488 nan 8.310 nan 0.000 0.554 525 S N 0.454 116.190 115.700 0.059 0.000 2.548 525 S HA 0.460 4.935 4.470 0.008 0.000 0.276 525 S C -2.317 172.266 174.600 -0.029 0.000 1.129 525 S CA -1.533 56.693 58.200 0.043 0.000 0.931 525 S CB 1.191 64.441 63.200 0.082 0.000 1.068 525 S HN 0.289 nan 8.310 nan 0.000 0.480 526 P HA -0.150 nan 4.420 nan 0.000 0.219 526 P C -0.360 176.813 177.300 -0.211 0.000 1.147 526 P CA 1.041 63.981 63.100 -0.267 0.000 0.821 526 P CB -0.356 31.020 31.700 -0.540 0.000 0.771 527 Y N -0.206 119.934 120.300 -0.266 0.000 2.585 527 Y HA -0.161 4.394 4.550 0.008 0.000 0.413 527 Y C -1.217 174.574 175.900 -0.182 0.000 1.201 527 Y CA -1.228 56.643 58.100 -0.382 0.000 1.634 527 Y CB -1.441 36.798 38.460 -0.367 0.000 1.116 527 Y HN 0.155 nan 8.280 nan 0.000 0.474 528 P HA -0.249 nan 4.420 nan 0.000 0.261 528 P C 0.643 178.029 177.300 0.143 0.000 1.140 528 P CA 0.580 63.755 63.100 0.124 0.000 0.757 528 P CB 0.646 32.532 31.700 0.309 0.000 0.735 529 Q N 4.984 124.820 119.800 0.060 0.000 2.066 529 Q HA -0.340 4.005 4.340 0.008 0.000 0.216 529 Q C 1.939 177.955 176.000 0.026 0.000 1.035 529 Q CA 2.825 58.648 55.803 0.033 0.000 0.897 529 Q CB -0.837 27.906 28.738 0.009 0.000 1.010 529 Q HN 0.639 nan 8.270 nan 0.000 0.416 530 E N -1.876 118.320 120.200 -0.006 0.000 2.164 530 E HA -0.303 4.052 4.350 0.008 0.000 0.206 530 E C 1.601 178.100 176.600 -0.168 0.000 1.032 530 E CA 1.846 58.180 56.400 -0.110 0.000 0.832 530 E CB -0.304 29.285 29.700 -0.185 0.000 0.742 530 E HN 0.631 nan 8.360 nan 0.000 0.460 531 Y N -0.048 120.279 120.300 0.045 0.000 2.163 531 Y HA 0.057 4.612 4.550 0.009 0.000 0.288 531 Y C 3.037 178.933 175.900 -0.007 0.000 1.112 531 Y CA 1.283 59.408 58.100 0.043 0.000 1.104 531 Y CB -1.007 37.498 38.460 0.074 0.000 1.016 531 Y HN 0.198 nan 8.280 nan 0.000 0.497 532 S N 0.967 116.763 115.700 0.160 0.000 2.390 532 S HA -0.384 4.091 4.470 0.008 0.000 0.234 532 S C 2.281 176.897 174.600 0.026 0.000 1.063 532 S CA 3.314 61.552 58.200 0.062 0.000 1.108 532 S CB -1.284 61.947 63.200 0.052 0.000 0.975 532 S HN 0.418 nan 8.310 nan 0.000 0.442 533 R N 0.055 120.568 120.500 0.022 0.000 2.134 533 R HA 0.229 4.574 4.340 0.008 0.000 0.248 533 R C 1.986 178.288 176.300 0.004 0.000 1.143 533 R CA 2.085 58.188 56.100 0.004 0.000 0.957 533 R CB -2.320 27.978 30.300 -0.004 0.000 0.867 533 R HN 1.654 nan 8.270 nan 0.000 0.441 534 L N 0.760 121.993 121.223 0.016 0.000 2.601 534 L HA 0.260 4.605 4.340 0.008 0.000 0.277 534 L C -0.369 176.507 176.870 0.010 0.000 1.219 534 L CA -0.120 54.737 54.840 0.028 0.000 0.915 534 L CB -0.639 41.462 42.059 0.070 0.000 1.160 534 L HN 0.345 nan 8.230 nan 0.000 0.494 535 P HA -0.075 nan 4.420 nan 0.000 0.217 535 P C 0.257 177.513 177.300 -0.072 0.000 1.148 535 P CA 1.610 64.695 63.100 -0.025 0.000 0.828 535 P CB 0.232 31.927 31.700 -0.009 0.000 0.783 536 K N -1.054 119.304 120.400 -0.071 0.000 2.498 536 K HA 0.498 4.824 4.320 0.008 0.000 0.254 536 K C -1.879 174.590 176.600 -0.217 0.000 0.933 536 K CA -0.899 55.261 56.287 -0.212 0.000 0.806 536 K CB 1.239 33.554 32.500 -0.309 0.000 1.301 536 K HN -0.283 nan 8.250 nan 0.000 0.432 537 L N 5.069 126.099 121.223 -0.321 0.000 2.366 537 L HA 0.427 4.772 4.340 0.008 0.000 0.266 537 L C -1.545 175.184 176.870 -0.234 0.000 1.010 537 L CA -0.363 54.358 54.840 -0.199 0.000 0.879 537 L CB 0.363 42.243 42.059 -0.300 0.000 1.228 537 L HN 0.547 nan 8.230 nan 0.000 0.439 538 Y N 4.582 124.851 120.300 -0.052 0.000 2.425 538 Y HA 0.152 4.707 4.550 0.008 0.000 0.331 538 Y C 1.012 176.861 175.900 -0.086 0.000 1.157 538 Y CA -0.122 57.944 58.100 -0.057 0.000 1.372 538 Y CB 0.581 39.012 38.460 -0.049 0.000 1.253 538 Y HN 0.494 nan 8.280 nan 0.000 0.536 539 L N 1.465 122.692 121.223 0.007 0.000 2.766 539 L HA 0.153 4.498 4.340 0.008 0.000 0.241 539 L C 0.025 176.771 176.870 -0.206 0.000 1.080 539 L CA 0.007 54.804 54.840 -0.071 0.000 0.909 539 L CB 0.602 42.666 42.059 0.009 0.000 1.277 539 L HN 0.856 nan 8.230 nan 0.000 0.510 540 C N 1.873 120.999 119.300 -0.291 0.000 1.695 540 C HA -0.151 4.314 4.460 0.008 0.000 0.241 540 C C 1.702 176.354 174.990 -0.564 0.000 0.721 540 C CA 0.103 58.908 59.018 -0.356 0.000 3.186 540 C CB -1.408 26.147 27.740 -0.309 0.000 1.807 540 C HN 0.825 nan 8.230 nan 0.000 0.272 541 E N 1.766 121.483 120.200 -0.805 0.000 2.279 541 E HA -0.222 4.133 4.350 0.008 0.000 0.205 541 E C 1.133 177.133 176.600 -0.999 0.000 1.028 541 E CA 2.763 58.417 56.400 -1.243 0.000 0.830 541 E CB -0.013 28.892 29.700 -1.324 0.000 0.736 541 E HN 0.870 nan 8.360 nan 0.000 0.478 542 F N -1.502 118.342 119.950 -0.177 0.000 2.495 542 F HA 0.039 4.571 4.527 0.008 0.000 0.271 542 F C 2.496 178.252 175.800 -0.074 0.000 0.889 542 F CA 0.069 58.022 58.000 -0.079 0.000 1.129 542 F CB -0.568 38.398 39.000 -0.056 0.000 1.169 542 F HN 0.138 nan 8.300 nan 0.000 0.781 543 C N 1.049 120.403 119.300 0.091 0.000 2.466 543 C HA 0.186 4.651 4.460 0.008 0.000 0.283 543 C C 1.535 176.492 174.990 -0.056 0.000 1.472 543 C CA -0.701 58.293 59.018 -0.041 0.000 1.765 543 C CB -1.819 25.921 27.740 -0.000 0.000 1.724 543 C HN 0.574 nan 8.230 nan 0.000 0.560 544 L N -0.331 120.830 121.223 -0.103 0.000 4.001 544 L HA -0.221 4.124 4.340 0.008 0.000 0.413 544 L C 0.547 177.374 176.870 -0.071 0.000 1.185 544 L CA 1.008 55.767 54.840 -0.136 0.000 0.963 544 L CB -1.950 39.953 42.059 -0.260 0.000 1.976 544 L HN 0.661 nan 8.230 nan 0.000 0.939 545 K N 1.698 122.038 120.400 -0.100 0.000 2.312 545 K HA 0.243 4.568 4.320 0.008 0.000 0.287 545 K C 0.201 176.709 176.600 -0.152 0.000 1.062 545 K CA -0.558 55.630 56.287 -0.165 0.000 0.934 545 K CB 0.516 32.942 32.500 -0.123 0.000 1.027 545 K HN 0.149 nan 8.250 nan 0.000 0.478 546 Y N 4.206 124.430 120.300 -0.126 0.000 2.465 546 Y HA 0.203 4.758 4.550 0.008 0.000 0.331 546 Y C -0.001 175.774 175.900 -0.209 0.000 1.102 546 Y CA -0.824 57.143 58.100 -0.223 0.000 1.358 546 Y CB 0.222 38.474 38.460 -0.347 0.000 1.213 546 Y HN 0.239 nan 8.280 nan 0.000 0.525 547 M N 2.561 122.197 119.600 0.059 0.000 2.861 547 M HA 0.467 4.952 4.480 0.008 0.000 0.294 547 M C 0.261 176.775 176.300 0.357 0.000 1.185 547 M CA -0.990 54.420 55.300 0.183 0.000 0.809 547 M CB 1.872 34.513 32.600 0.068 0.000 1.722 547 M HN 0.646 nan 8.290 nan 0.000 0.496 548 K N 0.054 120.625 120.400 0.284 0.000 2.367 548 K HA 0.159 4.485 4.320 0.008 0.000 0.195 548 K C 0.265 176.912 176.600 0.079 0.000 1.060 548 K CA 0.230 56.656 56.287 0.231 0.000 1.022 548 K CB 0.773 33.337 32.500 0.107 0.000 0.894 548 K HN 0.806 nan 8.250 nan 0.000 0.540 549 S N -1.053 114.527 115.700 -0.199 0.000 2.607 549 S HA 0.315 4.790 4.470 0.008 0.000 0.273 549 S C 0.268 174.185 174.600 -1.138 0.000 1.148 549 S CA -0.995 56.809 58.200 -0.660 0.000 0.833 549 S CB 2.336 65.355 63.200 -0.301 0.000 1.130 549 S HN 0.092 nan 8.310 nan 0.000 0.470 550 R N 0.342 119.992 120.500 -1.417 0.000 2.105 550 R HA -0.093 4.252 4.340 0.008 0.000 0.239 550 R C 1.652 177.758 176.300 -0.324 0.000 1.135 550 R CA 2.468 58.117 56.100 -0.751 0.000 0.967 550 R CB -1.094 29.035 30.300 -0.285 0.000 0.861 550 R HN 0.880 nan 8.270 nan 0.000 0.442 551 T N 0.904 115.302 114.554 -0.260 0.000 2.668 551 T HA -0.102 4.253 4.350 0.008 0.000 0.262 551 T C 1.955 176.589 174.700 -0.110 0.000 1.045 551 T CA 1.468 63.487 62.100 -0.135 0.000 1.152 551 T CB -0.331 68.476 68.868 -0.102 0.000 0.864 551 T HN 0.170 nan 8.240 nan 0.000 0.419 552 I N 0.910 121.404 120.570 -0.126 0.000 2.185 552 I HA -0.197 3.979 4.170 0.008 0.000 0.246 552 I C 2.354 178.443 176.117 -0.046 0.000 1.088 552 I CA 1.006 62.268 61.300 -0.063 0.000 1.347 552 I CB -0.489 37.481 38.000 -0.049 0.000 1.041 552 I HN 0.138 nan 8.210 nan 0.000 0.415 553 L N 0.577 121.728 121.223 -0.120 0.000 1.937 553 L HA -0.273 4.072 4.340 0.008 0.000 0.213 553 L C 2.568 179.401 176.870 -0.061 0.000 1.077 553 L CA 1.976 56.745 54.840 -0.117 0.000 0.758 553 L CB -1.010 40.990 42.059 -0.098 0.000 0.888 553 L HN 0.218 nan 8.230 nan 0.000 0.433 554 Q N -0.951 118.814 119.800 -0.057 0.000 2.165 554 Q HA -0.377 3.968 4.340 0.008 0.000 0.215 554 Q C 2.248 178.259 176.000 0.019 0.000 1.010 554 Q CA 2.733 58.527 55.803 -0.015 0.000 0.896 554 Q CB -0.313 28.409 28.738 -0.027 0.000 0.956 554 Q HN 0.745 nan 8.270 nan 0.000 0.413 555 Q N -0.092 119.720 119.800 0.020 0.000 1.916 555 Q HA -0.195 4.150 4.340 0.008 0.000 0.203 555 Q C 0.399 176.464 176.000 0.108 0.000 0.983 555 Q CA 1.038 56.869 55.803 0.047 0.000 0.846 555 Q CB -0.392 28.365 28.738 0.031 0.000 0.909 555 Q HN 0.618 nan 8.270 nan 0.000 0.427 556 H N 0.250 119.312 119.070 -0.014 0.000 3.248 556 H HA -0.101 4.460 4.556 0.008 0.000 0.258 556 H C 0.052 175.380 175.328 0.001 0.000 0.923 556 H CA 0.452 56.493 56.048 -0.011 0.000 1.416 556 H CB 0.277 30.027 29.762 -0.019 0.000 1.523 556 H HN 0.442 nan 8.280 nan 0.000 0.528 557 M N 3.147 122.983 119.600 0.393 0.000 2.359 557 M HA -0.143 4.342 4.480 0.008 0.000 0.362 557 M C 1.375 177.771 176.300 0.160 0.000 1.130 557 M CA 0.367 55.815 55.300 0.247 0.000 1.040 557 M CB -0.918 31.766 32.600 0.141 0.000 2.338 557 M HN 0.539 nan 8.290 nan 0.000 0.862 558 K N 0.730 121.201 120.400 0.117 0.000 2.031 558 K HA -0.065 4.260 4.320 0.008 0.000 0.205 558 K C 1.403 178.022 176.600 0.032 0.000 1.049 558 K CA 1.235 57.565 56.287 0.072 0.000 0.939 558 K CB 0.119 32.647 32.500 0.047 0.000 0.717 558 K HN 0.061 nan 8.250 nan 0.000 0.438 559 K N 0.446 120.841 120.400 -0.008 0.000 3.063 559 K HA 0.026 4.351 4.320 0.008 0.000 0.353 559 K C 0.959 177.495 176.600 -0.106 0.000 1.008 559 K CA 0.265 56.495 56.287 -0.095 0.000 1.228 559 K CB -0.377 32.005 32.500 -0.196 0.000 1.165 559 K HN 0.256 nan 8.250 nan 0.000 0.495 560 C N -3.305 115.880 119.300 -0.193 0.000 0.168 560 C HA -0.147 4.318 4.460 0.008 0.000 0.017 560 C C 1.587 176.430 174.990 -0.244 0.000 0.171 560 C CA 2.055 60.992 59.018 -0.135 0.000 0.499 560 C CB -1.725 26.009 27.740 -0.009 0.000 3.212 560 C HN 1.196 nan 8.230 nan 0.000 1.118 561 G N -2.732 105.795 108.800 -0.454 0.000 2.425 561 G HA2 -0.154 3.811 3.960 0.008 0.000 0.177 561 G HA3 -0.154 3.811 3.960 0.008 0.000 0.177 561 G C -0.288 174.124 174.900 -0.812 0.000 0.999 561 G CA 0.432 45.204 45.100 -0.547 0.000 0.723 561 G HN 0.936 nan 8.290 nan 0.000 0.491 562 W N 0.450 121.316 121.300 -0.722 0.000 2.356 562 W HA 0.644 5.309 4.660 0.008 0.000 0.311 562 W C 0.354 176.188 176.519 -1.141 0.000 1.328 562 W CA -0.467 56.475 57.345 -0.671 0.000 1.251 562 W CB 0.221 29.449 29.460 -0.388 0.000 1.280 562 W HN 0.041 nan 8.180 nan 0.000 0.524 563 F N 2.970 122.675 119.950 -0.408 0.000 2.815 563 F HA 0.148 4.680 4.527 0.009 0.000 0.323 563 F C 0.350 175.871 175.800 -0.465 0.000 1.151 563 F CA -0.370 57.010 58.000 -1.033 0.000 1.191 563 F CB -0.246 38.417 39.000 -0.562 0.000 1.069 563 F HN 0.330 nan 8.300 nan 0.000 0.514 564 H N -2.570 116.491 119.070 -0.015 0.000 2.951 564 H HA 0.309 4.870 4.556 0.009 0.000 0.292 564 H C -3.576 171.644 175.328 -0.180 0.000 1.412 564 H CA -1.849 54.189 56.048 -0.017 0.000 1.206 564 H CB 0.708 30.471 29.762 0.002 0.000 1.862 564 H HN -0.282 nan 8.280 nan 0.000 0.502 565 P HA 0.101 nan 4.420 nan 0.000 0.269 565 P C -1.956 175.010 177.300 -0.557 0.000 1.217 565 P CA -0.879 61.747 63.100 -0.790 0.000 0.783 565 P CB 0.314 31.476 31.700 -0.895 0.000 0.898 566 P HA -0.139 nan 4.420 nan 0.000 0.216 566 P C 0.555 177.851 177.300 -0.006 0.000 1.153 566 P CA 1.701 64.501 63.100 -0.499 0.000 0.848 566 P CB -0.100 31.168 31.700 -0.720 0.000 0.787 567 A N -0.616 122.237 122.820 0.056 0.000 3.054 567 A HA 0.241 4.566 4.320 0.008 0.000 0.207 567 A C 0.505 178.253 177.584 0.273 0.000 1.942 567 A CA -0.087 52.044 52.037 0.156 0.000 0.878 567 A CB -0.588 18.476 19.000 0.108 0.000 1.860 567 A HN -0.019 nan 8.150 nan 0.000 0.706 568 N N 0.775 119.595 118.700 0.200 0.000 2.487 568 N HA 0.244 4.989 4.740 0.008 0.000 0.292 568 N C -1.016 174.517 175.510 0.039 0.000 1.108 568 N CA -0.184 52.952 53.050 0.143 0.000 0.956 568 N CB 1.085 39.637 38.487 0.107 0.000 1.176 568 N HN 0.524 nan 8.380 nan 0.000 0.484 569 E N 1.783 121.883 120.200 -0.166 0.000 2.328 569 E HA 0.032 4.387 4.350 0.008 0.000 0.265 569 E C 1.216 177.773 176.600 -0.072 0.000 1.057 569 E CA 0.026 56.177 56.400 -0.414 0.000 0.916 569 E CB 0.597 30.013 29.700 -0.474 0.000 0.993 569 E HN 0.563 nan 8.360 nan 0.000 0.446 570 I N 1.044 121.650 120.570 0.060 0.000 3.030 570 I HA 0.101 4.276 4.170 0.008 0.000 0.270 570 I C 0.369 176.680 176.117 0.324 0.000 1.211 570 I CA 0.348 61.805 61.300 0.263 0.000 1.479 570 I CB 0.254 38.516 38.000 0.435 0.000 1.105 570 I HN 0.353 nan 8.210 nan 0.000 0.447 571 Y N 1.504 121.879 120.300 0.126 0.000 2.401 571 Y HA 0.712 5.266 4.550 0.008 0.000 0.330 571 Y C -0.681 175.262 175.900 0.071 0.000 1.071 571 Y CA -0.773 57.436 58.100 0.181 0.000 1.049 571 Y CB 1.156 39.867 38.460 0.419 0.000 1.239 571 Y HN 0.036 nan 8.280 nan 0.000 0.437 572 R N 5.148 125.535 120.500 -0.189 0.000 2.518 572 R HA 0.591 4.936 4.340 0.008 0.000 0.296 572 R C -2.059 174.065 176.300 -0.293 0.000 1.080 572 R CA -0.874 55.159 56.100 -0.112 0.000 0.922 572 R CB 1.663 31.921 30.300 -0.071 0.000 1.184 572 R HN 0.699 nan 8.270 nan 0.000 0.445 573 K N 2.674 122.968 120.400 -0.176 0.000 2.443 573 K HA 0.438 4.763 4.320 0.008 0.000 0.252 573 K C -0.404 176.242 176.600 0.075 0.000 0.933 573 K CA -0.433 55.807 56.287 -0.079 0.000 0.792 573 K CB 1.058 33.503 32.500 -0.090 0.000 1.185 573 K HN 0.793 nan 8.250 nan 0.000 0.425 574 N N 1.410 120.139 118.700 0.049 0.000 1.156 574 N HA -0.420 4.325 4.740 0.008 0.000 0.125 574 N C 1.039 176.597 175.510 0.079 0.000 0.726 574 N CA 2.208 55.297 53.050 0.065 0.000 0.887 574 N CB -1.413 37.120 38.487 0.077 0.000 1.163 574 N HN 0.823 nan 8.380 nan 0.000 0.564 575 N N 1.037 119.793 118.700 0.093 0.000 2.333 575 N HA 0.380 5.125 4.740 0.008 0.000 0.178 575 N C 1.252 176.834 175.510 0.121 0.000 1.018 575 N CA 2.027 55.142 53.050 0.107 0.000 0.882 575 N CB -0.553 38.005 38.487 0.118 0.000 0.984 575 N HN 0.813 nan 8.380 nan 0.000 0.434 576 I N 0.346 120.985 120.570 0.115 0.000 2.638 576 I HA 0.638 4.813 4.170 0.008 0.000 0.286 576 I C 0.550 176.782 176.117 0.191 0.000 1.088 576 I CA -0.677 60.677 61.300 0.089 0.000 1.397 576 I CB 0.503 38.446 38.000 -0.095 0.000 1.414 576 I HN 0.461 nan 8.210 nan 0.000 0.566 577 S N 2.758 118.567 115.700 0.183 0.000 2.537 577 S HA 0.800 5.275 4.470 0.008 0.000 0.270 577 S C -0.661 174.063 174.600 0.207 0.000 1.142 577 S CA -0.205 58.139 58.200 0.241 0.000 0.870 577 S CB 1.335 64.625 63.200 0.151 0.000 1.112 577 S HN 1.983 nan 8.310 nan 0.000 0.466 578 V N -0.497 119.503 119.914 0.143 0.000 2.540 578 V HA 0.791 4.916 4.120 0.008 0.000 0.302 578 V C -1.313 174.791 176.094 0.017 0.000 1.035 578 V CA -0.829 61.519 62.300 0.079 0.000 0.873 578 V CB 0.735 32.400 31.823 -0.263 0.000 0.992 578 V HN 0.777 nan 8.190 nan 0.000 0.428 579 F N 1.842 121.821 119.950 0.048 0.000 2.458 579 F HA 0.507 5.039 4.527 0.008 0.000 0.336 579 F C 0.614 176.391 175.800 -0.039 0.000 1.114 579 F CA -0.488 57.542 58.000 0.049 0.000 0.987 579 F CB 1.883 40.912 39.000 0.049 0.000 1.130 579 F HN 0.699 nan 8.300 nan 0.000 0.458 580 E N 3.795 124.039 120.200 0.074 0.000 1.963 580 E HA 0.291 4.646 4.350 0.008 0.000 0.274 580 E C -1.301 175.229 176.600 -0.116 0.000 1.061 580 E CA -0.318 55.936 56.400 -0.244 0.000 0.847 580 E CB 0.764 30.391 29.700 -0.122 0.000 1.083 580 E HN 0.416 nan 8.360 nan 0.000 0.402 581 V N 4.617 124.472 119.914 -0.099 0.000 2.406 581 V HA 0.045 4.170 4.120 0.008 0.000 0.272 581 V C 0.116 176.252 176.094 0.069 0.000 1.043 581 V CA -0.573 61.730 62.300 0.005 0.000 0.915 581 V CB 1.337 33.166 31.823 0.010 0.000 0.988 581 V HN 0.672 nan 8.190 nan 0.000 0.466 582 D N 4.172 124.616 120.400 0.073 0.000 2.312 582 D HA 0.292 4.937 4.640 0.008 0.000 0.252 582 D C 1.360 177.758 176.300 0.163 0.000 1.150 582 D CA 0.520 54.599 54.000 0.132 0.000 0.870 582 D CB 1.854 42.716 40.800 0.104 0.000 1.153 582 D HN 0.512 nan 8.370 nan 0.000 0.457 583 G N 4.136 113.110 108.800 0.290 0.000 2.469 583 G HA2 -0.374 3.591 3.960 0.008 0.000 0.219 583 G HA3 -0.374 3.591 3.960 0.008 0.000 0.219 583 G C 1.483 176.474 174.900 0.151 0.000 1.150 583 G CA 0.771 46.041 45.100 0.283 0.000 0.763 583 G HN 0.573 nan 8.290 nan 0.000 0.561 584 N N 0.317 119.102 118.700 0.142 0.000 2.051 584 N HA -0.101 4.644 4.740 0.008 0.000 0.192 584 N C 2.367 177.917 175.510 0.066 0.000 1.049 584 N CA 1.558 54.668 53.050 0.099 0.000 0.845 584 N CB -0.664 37.880 38.487 0.096 0.000 1.031 584 N HN 0.136 nan 8.380 nan 0.000 0.425 585 V N 0.180 120.132 119.914 0.063 0.000 2.231 585 V HA -0.196 3.929 4.120 0.008 0.000 0.250 585 V C 0.810 176.917 176.094 0.021 0.000 1.058 585 V CA 2.097 64.424 62.300 0.044 0.000 1.022 585 V CB -0.774 31.078 31.823 0.048 0.000 0.640 585 V HN 0.599 nan 8.190 nan 0.000 0.445 586 S N -1.196 114.502 115.700 -0.004 0.000 2.080 586 S HA 0.278 4.753 4.470 0.008 0.000 0.162 586 S C 0.793 175.358 174.600 -0.057 0.000 1.618 586 S CA 0.039 58.209 58.200 -0.051 0.000 1.200 586 S CB 0.837 63.957 63.200 -0.134 0.000 1.135 586 S HN 0.611 nan 8.310 nan 0.000 0.455 587 T N 0.999 115.533 114.554 -0.033 0.000 2.542 587 T HA -0.154 4.201 4.350 0.008 0.000 0.257 587 T C 1.700 176.346 174.700 -0.090 0.000 1.111 587 T CA 1.111 63.183 62.100 -0.046 0.000 1.203 587 T CB -0.820 68.044 68.868 -0.006 0.000 0.866 587 T HN 0.425 nan 8.240 nan 0.000 0.399 588 I N 0.911 121.444 120.570 -0.062 0.000 2.191 588 I HA -0.329 3.846 4.170 0.008 0.000 0.248 588 I C 2.198 178.245 176.117 -0.116 0.000 1.061 588 I CA 1.704 62.960 61.300 -0.073 0.000 1.329 588 I CB -0.660 37.310 38.000 -0.051 0.000 1.024 588 I HN 0.436 nan 8.210 nan 0.000 0.423 589 Y N 0.714 120.856 120.300 -0.265 0.000 2.049 589 Y HA -0.366 4.189 4.550 0.008 0.000 0.277 589 Y C 2.749 178.403 175.900 -0.410 0.000 1.143 589 Y CA 2.327 60.226 58.100 -0.335 0.000 1.115 589 Y CB -1.004 37.215 38.460 -0.402 0.000 0.975 589 Y HN 0.370 nan 8.280 nan 0.000 0.487 590 C N 0.872 119.940 119.300 -0.386 0.000 2.385 590 C HA -0.301 4.164 4.460 0.008 0.000 0.275 590 C C 2.631 177.199 174.990 -0.703 0.000 1.207 590 C CA 1.633 60.097 59.018 -0.923 0.000 1.760 590 C CB -1.424 25.611 27.740 -1.175 0.000 2.051 590 C HN 0.665 nan 8.230 nan 0.000 0.467 591 Q N 0.505 120.074 119.800 -0.386 0.000 2.133 591 Q HA -0.236 4.110 4.340 0.008 0.000 0.208 591 Q C 1.770 177.621 176.000 -0.249 0.000 0.991 591 Q CA 2.040 57.706 55.803 -0.229 0.000 0.867 591 Q CB -0.413 28.256 28.738 -0.115 0.000 0.911 591 Q HN 0.786 nan 8.270 nan 0.000 0.417 592 N N 0.061 118.590 118.700 -0.285 0.000 2.354 592 N HA -0.018 4.727 4.740 0.008 0.000 0.179 592 N C 1.759 177.068 175.510 -0.335 0.000 1.021 592 N CA 0.081 52.989 53.050 -0.236 0.000 0.887 592 N CB 0.083 38.471 38.487 -0.164 0.000 0.974 592 N HN 0.138 nan 8.380 nan 0.000 0.437 593 L N 0.849 121.747 121.223 -0.541 0.000 2.017 593 L HA -0.210 4.135 4.340 0.008 0.000 0.208 593 L C 1.936 178.555 176.870 -0.417 0.000 1.073 593 L CA 1.271 55.757 54.840 -0.589 0.000 0.745 593 L CB -0.307 41.247 42.059 -0.841 0.000 0.894 593 L HN 0.391 nan 8.230 nan 0.000 0.432 594 C N -0.299 118.787 119.300 -0.356 0.000 2.413 594 C HA -0.194 4.271 4.460 0.008 0.000 0.276 594 C C 2.685 177.547 174.990 -0.213 0.000 1.248 594 C CA 0.389 59.256 59.018 -0.252 0.000 1.742 594 C CB -1.045 26.535 27.740 -0.268 0.000 2.017 594 C HN 0.478 nan 8.230 nan 0.000 0.481 595 L N 0.255 121.322 121.223 -0.261 0.000 2.012 595 L HA -0.172 4.174 4.340 0.008 0.000 0.210 595 L C 2.662 179.400 176.870 -0.221 0.000 1.073 595 L CA 1.210 55.769 54.840 -0.469 0.000 0.748 595 L CB -0.805 40.565 42.059 -1.149 0.000 0.891 595 L HN 0.318 nan 8.230 nan 0.000 0.431 596 L N 0.332 121.533 121.223 -0.036 0.000 2.012 596 L HA -0.196 4.150 4.340 0.008 0.000 0.210 596 L C 2.627 179.524 176.870 0.046 0.000 1.073 596 L CA 2.158 57.060 54.840 0.103 0.000 0.748 596 L CB -0.814 41.295 42.059 0.084 0.000 0.891 596 L HN 0.165 nan 8.230 nan 0.000 0.431 597 A N -0.577 122.254 122.820 0.019 0.000 1.902 597 A HA -0.260 4.065 4.320 0.008 0.000 0.217 597 A C 2.337 179.961 177.584 0.066 0.000 1.181 597 A CA 1.916 54.034 52.037 0.135 0.000 0.623 597 A CB -0.659 18.453 19.000 0.187 0.000 0.818 597 A HN 0.452 nan 8.150 nan 0.000 0.443 598 K N 0.243 120.628 120.400 -0.024 0.000 2.280 598 K HA 0.040 4.365 4.320 0.008 0.000 0.202 598 K C 1.432 178.000 176.600 -0.053 0.000 1.047 598 K CA 0.948 57.221 56.287 -0.024 0.000 0.942 598 K CB -0.692 31.826 32.500 0.031 0.000 0.739 598 K HN 0.484 nan 8.250 nan 0.000 0.457 599 L N -0.370 120.718 121.223 -0.224 0.000 2.450 599 L HA -0.084 4.261 4.340 0.008 0.000 0.224 599 L C 0.809 177.216 176.870 -0.772 0.000 1.149 599 L CA 0.965 55.472 54.840 -0.556 0.000 0.816 599 L CB -0.183 41.318 42.059 -0.930 0.000 0.932 599 L HN 0.161 nan 8.230 nan 0.000 0.449 600 F N -1.749 118.213 119.950 0.021 0.000 2.838 600 F HA 0.307 4.840 4.527 0.009 0.000 0.329 600 F C 0.126 176.024 175.800 0.164 0.000 1.116 600 F CA -0.456 57.493 58.000 -0.084 0.000 1.155 600 F CB 0.549 39.195 39.000 -0.591 0.000 1.106 600 F HN -0.222 nan 8.300 nan 0.000 0.538 601 L N 0.478 121.823 121.223 0.204 0.000 2.349 601 L HA 0.342 4.687 4.340 0.008 0.000 0.278 601 L C 0.758 177.374 176.870 -0.423 0.000 0.996 601 L CA -0.418 54.413 54.840 -0.015 0.000 0.825 601 L CB 1.600 43.652 42.059 -0.011 0.000 1.243 601 L HN -0.151 nan 8.230 nan 0.000 0.412 602 D N 1.030 120.852 120.400 -0.964 0.000 2.104 602 D HA -0.163 4.482 4.640 0.008 0.000 0.194 602 D C 0.205 176.069 176.300 -0.727 0.000 0.994 602 D CA 1.705 54.867 54.000 -1.396 0.000 0.830 602 D CB 0.203 40.274 40.800 -1.214 0.000 0.959 602 D HN 0.576 nan 8.370 nan 0.000 0.452 603 H N -1.262 117.662 119.070 -0.243 0.000 2.551 603 H HA 0.495 5.057 4.556 0.008 0.000 0.321 603 H C -0.827 174.443 175.328 -0.096 0.000 1.028 603 H CA -0.835 55.142 56.048 -0.118 0.000 1.215 603 H CB 1.512 31.227 29.762 -0.077 0.000 1.414 603 H HN -0.155 nan 8.280 nan 0.000 0.480 604 K N 2.548 122.966 120.400 0.030 0.000 2.687 604 K HA 0.209 4.534 4.320 0.008 0.000 0.249 604 K C -0.738 175.801 176.600 -0.102 0.000 0.994 604 K CA -0.578 55.663 56.287 -0.078 0.000 0.913 604 K CB 0.766 33.161 32.500 -0.174 0.000 1.202 604 K HN 0.652 nan 8.250 nan 0.000 0.460 605 T N -0.438 114.082 114.554 -0.056 0.000 2.849 605 T HA 0.704 5.059 4.350 0.008 0.000 0.284 605 T C 0.558 175.152 174.700 -0.177 0.000 1.004 605 T CA -0.182 61.921 62.100 0.006 0.000 1.021 605 T CB 0.929 69.839 68.868 0.069 0.000 1.013 605 T HN 1.741 nan 8.240 nan 0.000 0.527 606 L N 0.191 121.392 121.223 -0.037 0.000 2.492 606 L HA 0.074 4.419 4.340 0.008 0.000 0.539 606 L C -0.184 176.473 176.870 -0.356 0.000 1.002 606 L CA 0.540 55.328 54.840 -0.087 0.000 1.255 606 L CB -3.229 38.737 42.059 -0.155 0.000 1.655 606 L HN 1.129 nan 8.230 nan 0.000 0.843 607 Y N 0.947 121.208 120.300 -0.064 0.000 3.324 607 Y HA 0.393 4.948 4.550 0.009 0.000 0.187 607 Y C 2.514 178.371 175.900 -0.071 0.000 0.920 607 Y CA 1.798 59.841 58.100 -0.096 0.000 1.710 607 Y CB -0.497 37.893 38.460 -0.117 0.000 1.461 607 Y HN 1.549 nan 8.280 nan 0.000 0.360 608 Y N 0.517 120.923 120.300 0.176 0.000 2.373 608 Y HA 0.064 4.619 4.550 0.008 0.000 0.293 608 Y C 0.383 176.339 175.900 0.094 0.000 1.129 608 Y CA 1.581 59.735 58.100 0.089 0.000 1.226 608 Y CB -0.899 37.600 38.460 0.065 0.000 1.000 608 Y HN 0.133 nan 8.280 nan 0.000 0.549 609 D N 0.533 121.009 120.400 0.127 0.000 2.896 609 D HA 0.308 4.953 4.640 0.008 0.000 0.240 609 D C 1.532 177.972 176.300 0.235 0.000 1.193 609 D CA 0.517 54.616 54.000 0.165 0.000 0.983 609 D CB 0.419 41.330 40.800 0.184 0.000 1.074 609 D HN 0.398 nan 8.370 nan 0.000 0.496 610 V N -1.439 118.594 119.914 0.199 0.000 2.488 610 V HA -0.169 3.956 4.120 0.008 0.000 0.246 610 V C 1.813 178.171 176.094 0.440 0.000 1.046 610 V CA 0.883 63.364 62.300 0.303 0.000 1.053 610 V CB -0.507 31.380 31.823 0.107 0.000 0.679 610 V HN 0.097 nan 8.190 nan 0.000 0.458 611 E N 1.947 122.314 120.200 0.279 0.000 2.136 611 E HA -0.195 4.160 4.350 0.008 0.000 0.202 611 E C -0.102 176.653 176.600 0.258 0.000 1.019 611 E CA 2.364 58.905 56.400 0.235 0.000 0.819 611 E CB -2.223 27.568 29.700 0.152 0.000 0.739 611 E HN 0.569 nan 8.360 nan 0.000 0.458 612 P HA -0.080 nan 4.420 nan 0.000 0.228 612 P C -0.414 176.904 177.300 0.030 0.000 1.151 612 P CA 0.906 64.083 63.100 0.130 0.000 0.770 612 P CB 0.104 31.840 31.700 0.061 0.000 0.786 613 F N -1.490 118.548 119.950 0.148 0.000 2.507 613 F HA 0.399 4.930 4.527 0.008 0.000 0.327 613 F C 0.445 176.310 175.800 0.109 0.000 1.068 613 F CA -1.327 56.703 58.000 0.050 0.000 0.965 613 F CB 0.582 39.466 39.000 -0.195 0.000 1.192 613 F HN -0.404 nan 8.300 nan 0.000 0.476 614 L N 2.453 123.813 121.223 0.228 0.000 2.289 614 L HA 0.415 4.760 4.340 0.008 0.000 0.285 614 L C -0.963 175.925 176.870 0.031 0.000 1.049 614 L CA -0.145 54.804 54.840 0.183 0.000 0.804 614 L CB 0.513 42.680 42.059 0.180 0.000 1.195 614 L HN 0.368 nan 8.230 nan 0.000 0.428 615 F N 3.095 123.030 119.950 -0.025 0.000 2.402 615 F HA 0.370 4.902 4.527 0.008 0.000 0.355 615 F C -0.606 175.076 175.800 -0.197 0.000 1.123 615 F CA -0.515 57.496 58.000 0.019 0.000 1.021 615 F CB 0.747 39.768 39.000 0.035 0.000 1.160 615 F HN 0.270 nan 8.300 nan 0.000 0.451 616 Y N 3.404 123.629 120.300 -0.126 0.000 2.518 616 Y HA 0.426 4.981 4.550 0.008 0.000 0.344 616 Y C 0.069 175.887 175.900 -0.137 0.000 0.982 616 Y CA -1.273 56.652 58.100 -0.292 0.000 1.234 616 Y CB 0.873 38.801 38.460 -0.887 0.000 1.114 616 Y HN 0.351 nan 8.280 nan 0.000 0.515 617 V N 3.428 123.435 119.914 0.155 0.000 2.394 617 V HA 0.561 4.686 4.120 0.008 0.000 0.282 617 V C -0.593 175.613 176.094 0.187 0.000 1.031 617 V CA -1.042 61.378 62.300 0.201 0.000 0.881 617 V CB 1.345 33.291 31.823 0.206 0.000 0.982 617 V HN 0.584 nan 8.190 nan 0.000 0.451 618 L N 6.022 127.310 121.223 0.109 0.000 2.292 618 L HA 0.828 5.173 4.340 0.008 0.000 0.284 618 L C 0.443 177.334 176.870 0.034 0.000 1.065 618 L CA 0.753 55.628 54.840 0.059 0.000 0.806 618 L CB 1.521 43.573 42.059 -0.011 0.000 1.175 618 L HN 1.128 nan 8.230 nan 0.000 0.431 619 T N 1.911 116.529 114.554 0.107 0.000 2.893 619 T HA 0.432 4.787 4.350 0.008 0.000 0.291 619 T C -0.750 173.989 174.700 0.065 0.000 1.028 619 T CA -0.780 61.372 62.100 0.086 0.000 0.995 619 T CB 1.484 70.481 68.868 0.214 0.000 1.051 619 T HN 0.759 nan 8.240 nan 0.000 0.470 620 Q N 2.253 122.072 119.800 0.032 0.000 2.325 620 Q HA 0.397 4.743 4.340 0.008 0.000 0.262 620 Q C -1.178 174.959 176.000 0.229 0.000 0.968 620 Q CA -0.716 55.153 55.803 0.110 0.000 0.877 620 Q CB 0.684 29.457 28.738 0.057 0.000 1.253 620 Q HN 0.670 nan 8.270 nan 0.000 0.448 621 N N 3.189 122.002 118.700 0.188 0.000 2.456 621 N HA 0.437 5.182 4.740 0.008 0.000 0.296 621 N C -1.318 174.298 175.510 0.177 0.000 1.102 621 N CA -0.320 52.820 53.050 0.151 0.000 0.924 621 N CB 1.587 40.148 38.487 0.123 0.000 1.186 621 N HN 0.747 nan 8.380 nan 0.000 0.492 622 D N -2.181 118.316 120.400 0.161 0.000 2.838 622 D HA 0.302 4.947 4.640 0.008 0.000 0.334 622 D C 1.074 177.441 176.300 0.111 0.000 1.315 622 D CA -0.687 53.412 54.000 0.164 0.000 0.917 622 D CB -0.066 40.877 40.800 0.238 0.000 1.435 622 D HN 0.191 nan 8.370 nan 0.000 0.517 623 V N 0.436 120.406 119.914 0.093 0.000 2.250 623 V HA -0.296 3.829 4.120 0.008 0.000 0.250 623 V C 2.041 178.150 176.094 0.026 0.000 1.060 623 V CA 2.704 65.028 62.300 0.041 0.000 1.030 623 V CB -1.019 30.825 31.823 0.035 0.000 0.643 623 V HN 0.507 nan 8.190 nan 0.000 0.445 624 K N 0.452 120.928 120.400 0.127 0.000 2.360 624 K HA 0.246 4.571 4.320 0.008 0.000 0.201 624 K C 0.914 177.599 176.600 0.143 0.000 1.046 624 K CA 0.949 57.338 56.287 0.170 0.000 0.945 624 K CB -0.335 32.364 32.500 0.331 0.000 0.750 624 K HN 1.220 nan 8.250 nan 0.000 0.464 625 G N -0.415 108.381 108.800 -0.007 0.000 2.357 625 G HA2 -0.077 3.888 3.960 0.008 0.000 0.289 625 G HA3 -0.077 3.888 3.960 0.008 0.000 0.289 625 G C -1.415 173.282 174.900 -0.338 0.000 1.302 625 G CA -0.837 44.183 45.100 -0.133 0.000 0.936 625 G HN 0.069 nan 8.290 nan 0.000 0.513 626 C N 2.190 121.457 119.300 -0.055 0.000 2.168 626 C HA 0.577 5.043 4.460 0.008 0.000 0.333 626 C C 0.093 175.149 174.990 0.110 0.000 1.106 626 C CA -0.989 58.059 59.018 0.049 0.000 1.574 626 C CB -1.582 26.309 27.740 0.251 0.000 2.055 626 C HN 0.548 nan 8.230 nan 0.000 0.473 627 H N 2.384 121.628 119.070 0.291 0.000 2.620 627 H HA 0.209 4.770 4.556 0.008 0.000 0.313 627 H C 0.179 175.558 175.328 0.085 0.000 1.075 627 H CA -0.322 55.846 56.048 0.199 0.000 1.397 627 H CB 1.054 30.941 29.762 0.210 0.000 1.446 627 H HN 0.662 nan 8.280 nan 0.000 0.493 628 L N 4.196 125.542 121.223 0.205 0.000 2.584 628 L HA -0.079 4.266 4.340 0.008 0.000 0.272 628 L C 1.027 177.863 176.870 -0.057 0.000 1.195 628 L CA 0.124 55.036 54.840 0.119 0.000 0.920 628 L CB 0.351 42.544 42.059 0.224 0.000 1.173 628 L HN 0.523 nan 8.230 nan 0.000 0.489 629 V N 4.729 124.449 119.914 -0.324 0.000 3.645 629 V HA 0.626 4.751 4.120 0.008 0.000 0.275 629 V C 0.589 176.425 176.094 -0.431 0.000 1.356 629 V CA 0.875 62.676 62.300 -0.830 0.000 1.051 629 V CB 0.014 30.986 31.823 -1.418 0.000 0.828 629 V HN 1.023 nan 8.190 nan 0.000 0.441 630 G N -0.357 108.341 108.800 -0.171 0.000 2.352 630 G HA2 0.341 4.306 3.960 0.008 0.000 0.302 630 G HA3 0.341 4.306 3.960 0.008 0.000 0.302 630 G C -1.486 173.501 174.900 0.145 0.000 1.370 630 G CA -0.147 44.945 45.100 -0.013 0.000 0.918 630 G HN 1.183 nan 8.290 nan 0.000 0.610 631 Y N -1.346 118.952 120.300 -0.003 0.000 2.728 631 Y HA 0.883 5.438 4.550 0.008 0.000 0.330 631 Y C -1.151 174.820 175.900 0.118 0.000 1.234 631 Y CA -1.750 56.370 58.100 0.035 0.000 1.070 631 Y CB 1.610 40.108 38.460 0.063 0.000 1.300 631 Y HN 1.554 nan 8.280 nan 0.000 0.467 632 F N -0.624 119.160 119.950 -0.277 0.000 2.626 632 F HA 0.868 5.400 4.527 0.008 0.000 0.311 632 F C -1.352 174.423 175.800 -0.042 0.000 1.088 632 F CA -1.217 56.503 58.000 -0.466 0.000 0.949 632 F CB 1.770 40.589 39.000 -0.302 0.000 1.322 632 F HN 0.516 nan 8.300 nan 0.000 0.461 633 S N 1.485 117.280 115.700 0.160 0.000 2.608 633 S HA 0.681 5.156 4.470 0.008 0.000 0.291 633 S C -1.207 173.564 174.600 0.286 0.000 1.146 633 S CA -0.812 57.445 58.200 0.095 0.000 1.043 633 S CB 1.315 64.493 63.200 -0.036 0.000 1.037 633 S HN 0.697 nan 8.310 nan 0.000 0.520 634 K N 1.945 122.509 120.400 0.274 0.000 2.616 634 K HA 0.151 4.476 4.320 0.008 0.000 0.255 634 K C -1.353 175.328 176.600 0.136 0.000 0.995 634 K CA -0.276 56.168 56.287 0.262 0.000 0.860 634 K CB 1.016 33.717 32.500 0.335 0.000 1.264 634 K HN 0.621 nan 8.250 nan 0.000 0.451 635 E N 3.847 124.009 120.200 -0.064 0.000 2.366 635 E HA -0.002 4.354 4.350 0.008 0.000 0.266 635 E C 0.462 176.979 176.600 -0.138 0.000 1.015 635 E CA 0.060 56.207 56.400 -0.421 0.000 0.906 635 E CB 1.122 30.574 29.700 -0.413 0.000 0.979 635 E HN 0.424 nan 8.360 nan 0.000 0.443 636 K N 1.575 121.908 120.400 -0.112 0.000 1.980 636 K HA -0.162 4.163 4.320 0.008 0.000 0.223 636 K C 0.820 177.444 176.600 0.040 0.000 1.052 636 K CA 1.325 57.633 56.287 0.036 0.000 0.974 636 K CB -0.113 32.432 32.500 0.076 0.000 0.734 636 K HN 0.520 nan 8.250 nan 0.000 0.447 637 H N 0.095 119.145 119.070 -0.033 0.000 2.504 637 H HA 0.150 4.711 4.556 0.009 0.000 0.322 637 H C -0.718 174.585 175.328 -0.041 0.000 1.055 637 H CA -0.851 55.187 56.048 -0.017 0.000 1.231 637 H CB 0.773 30.529 29.762 -0.010 0.000 1.417 637 H HN 0.374 nan 8.280 nan 0.000 0.472 638 C N 3.416 122.709 119.300 -0.012 0.000 2.369 638 C HA 0.246 4.711 4.460 0.008 0.000 0.358 638 C C 1.887 176.879 174.990 0.004 0.000 1.274 638 C CA -0.779 58.234 59.018 -0.009 0.000 1.935 638 C CB 0.704 28.422 27.740 -0.037 0.000 2.431 638 C HN 0.908 nan 8.230 nan 0.000 0.545 639 Q N 1.099 120.894 119.800 -0.008 0.000 2.016 639 Q HA -0.138 4.207 4.340 0.008 0.000 0.200 639 Q C 0.789 176.713 176.000 -0.125 0.000 0.978 639 Q CA 1.636 57.421 55.803 -0.030 0.000 0.833 639 Q CB 0.125 28.864 28.738 0.002 0.000 0.895 639 Q HN 0.887 nan 8.270 nan 0.000 0.427 640 Q N 0.609 120.238 119.800 -0.283 0.000 2.312 640 Q HA 0.177 4.522 4.340 0.008 0.000 0.263 640 Q C -1.500 174.197 176.000 -0.505 0.000 0.995 640 Q CA -0.651 54.821 55.803 -0.550 0.000 0.853 640 Q CB 1.387 29.448 28.738 -1.127 0.000 1.300 640 Q HN -0.078 nan 8.270 nan 0.000 0.448 641 K N 3.724 123.940 120.400 -0.306 0.000 2.366 641 K HA -0.050 4.275 4.320 0.008 0.000 0.279 641 K C -0.878 175.695 176.600 -0.044 0.000 1.098 641 K CA 0.726 56.934 56.287 -0.132 0.000 1.087 641 K CB -0.181 32.273 32.500 -0.076 0.000 0.901 641 K HN 0.701 nan 8.250 nan 0.000 0.463 642 Y N 3.185 123.481 120.300 -0.007 0.000 2.592 642 Y HA -0.028 4.527 4.550 0.009 0.000 0.354 642 Y C 1.276 177.169 175.900 -0.011 0.000 1.063 642 Y CA -0.879 57.216 58.100 -0.007 0.000 1.205 642 Y CB 0.656 39.112 38.460 -0.007 0.000 1.106 642 Y HN 0.579 nan 8.280 nan 0.000 0.649 643 N N 0.046 118.831 118.700 0.141 0.000 2.258 643 N HA -0.125 4.620 4.740 0.008 0.000 0.187 643 N C -0.121 175.349 175.510 -0.066 0.000 1.012 643 N CA 1.103 54.166 53.050 0.022 0.000 0.870 643 N CB -0.037 38.436 38.487 -0.023 0.000 0.977 643 N HN 0.147 nan 8.380 nan 0.000 0.434 644 V N -0.018 119.833 119.914 -0.105 0.000 2.483 644 V HA 0.290 4.415 4.120 0.008 0.000 0.297 644 V C 0.697 176.726 176.094 -0.108 0.000 1.027 644 V CA -0.573 61.644 62.300 -0.138 0.000 0.855 644 V CB 1.407 33.059 31.823 -0.285 0.000 0.995 644 V HN 0.220 nan 8.190 nan 0.000 0.424 645 S N 2.334 118.044 115.700 0.016 0.000 2.456 645 S HA 0.156 4.632 4.470 0.008 0.000 0.224 645 S C 0.384 174.977 174.600 -0.011 0.000 1.035 645 S CA 0.518 58.734 58.200 0.026 0.000 0.940 645 S CB 0.161 63.521 63.200 0.268 0.000 0.799 645 S HN 0.824 nan 8.310 nan 0.000 0.508 646 C N 0.192 119.488 119.300 -0.006 0.000 3.307 646 C HA 0.731 5.196 4.460 0.008 0.000 0.333 646 C C -1.740 173.164 174.990 -0.144 0.000 1.291 646 C CA -1.020 57.958 59.018 -0.067 0.000 1.273 646 C CB 1.281 28.994 27.740 -0.045 0.000 1.580 646 C HN 0.566 nan 8.230 nan 0.000 0.481 647 I N 4.673 125.120 120.570 -0.205 0.000 2.680 647 I HA 0.679 4.854 4.170 0.008 0.000 0.291 647 I C -1.604 174.350 176.117 -0.271 0.000 1.244 647 I CA -0.254 60.878 61.300 -0.280 0.000 1.042 647 I CB 1.606 39.488 38.000 -0.198 0.000 1.277 647 I HN 0.712 nan 8.210 nan 0.000 0.423 648 M N 7.956 127.346 119.600 -0.351 0.000 2.371 648 M HA 0.530 5.015 4.480 0.008 0.000 0.287 648 M C -2.286 173.926 176.300 -0.146 0.000 1.149 648 M CA -0.392 54.796 55.300 -0.187 0.000 0.929 648 M CB 2.187 34.767 32.600 -0.032 0.000 1.683 648 M HN 0.534 nan 8.290 nan 0.000 0.470 649 I N 4.127 124.596 120.570 -0.168 0.000 2.466 649 I HA 0.410 4.585 4.170 0.008 0.000 0.289 649 I C -0.341 175.593 176.117 -0.304 0.000 1.026 649 I CA -0.291 60.904 61.300 -0.174 0.000 1.078 649 I CB 1.979 39.918 38.000 -0.102 0.000 1.249 649 I HN 0.623 nan 8.210 nan 0.000 0.429 650 L N 8.300 129.335 121.223 -0.314 0.000 2.514 650 L HA 0.052 4.397 4.340 0.008 0.000 0.280 650 L C -1.193 175.392 176.870 -0.475 0.000 1.223 650 L CA -1.006 53.522 54.840 -0.520 0.000 0.864 650 L CB 0.140 41.961 42.059 -0.397 0.000 1.118 650 L HN 0.431 nan 8.230 nan 0.000 0.494 651 P HA -0.269 nan 4.420 nan 0.000 0.217 651 P C 1.315 178.420 177.300 -0.325 0.000 1.162 651 P CA 1.268 64.132 63.100 -0.393 0.000 0.901 651 P CB -0.062 31.439 31.700 -0.331 0.000 0.793 652 Q N -1.241 118.258 119.800 -0.502 0.000 2.443 652 Q HA -0.188 4.157 4.340 0.008 0.000 0.213 652 Q C 0.962 176.526 176.000 -0.727 0.000 0.982 652 Q CA 1.752 57.133 55.803 -0.702 0.000 0.894 652 Q CB -1.107 26.910 28.738 -1.200 0.000 0.947 652 Q HN 0.417 nan 8.270 nan 0.000 0.480 653 Y N 0.550 120.642 120.300 -0.346 0.000 2.445 653 Y HA 0.281 4.836 4.550 0.008 0.000 0.247 653 Y C 0.919 176.744 175.900 -0.125 0.000 1.129 653 Y CA -0.664 57.266 58.100 -0.283 0.000 1.251 653 Y CB 0.668 38.846 38.460 -0.470 0.000 1.176 653 Y HN 0.058 nan 8.280 nan 0.000 0.522 654 Q N 0.701 120.497 119.800 -0.008 0.000 2.492 654 Q HA 0.127 4.472 4.340 0.008 0.000 0.238 654 Q C 0.222 176.257 176.000 0.057 0.000 1.045 654 Q CA -0.023 55.796 55.803 0.027 0.000 0.934 654 Q CB 0.274 29.012 28.738 0.001 0.000 1.276 654 Q HN 0.278 nan 8.270 nan 0.000 0.521 655 R N -0.049 120.487 120.500 0.060 0.000 3.770 655 R HA -0.219 4.126 4.340 0.008 0.000 0.305 655 R C -0.287 176.050 176.300 0.062 0.000 1.184 655 R CA 1.014 57.141 56.100 0.046 0.000 0.823 655 R CB -1.267 29.049 30.300 0.027 0.000 1.285 655 R HN 0.491 nan 8.270 nan 0.000 0.499 656 K N -0.543 119.925 120.400 0.114 0.000 2.506 656 K HA 0.212 4.537 4.320 0.008 0.000 0.204 656 K C 0.995 177.582 176.600 -0.021 0.000 1.045 656 K CA 0.403 56.755 56.287 0.108 0.000 1.074 656 K CB 1.533 34.193 32.500 0.266 0.000 0.842 656 K HN 0.365 nan 8.250 nan 0.000 0.514 657 G N 0.922 109.716 108.800 -0.011 0.000 2.159 657 G HA2 -0.336 3.629 3.960 0.008 0.000 0.256 657 G HA3 -0.336 3.629 3.960 0.008 0.000 0.256 657 G C 0.524 175.359 174.900 -0.109 0.000 0.977 657 G CA 0.277 45.334 45.100 -0.073 0.000 0.652 657 G HN 0.368 nan 8.290 nan 0.000 0.531 658 Y N 0.525 120.824 120.300 -0.003 0.000 2.314 658 Y HA 0.128 4.684 4.550 0.009 0.000 0.293 658 Y C 2.933 178.834 175.900 0.002 0.000 1.129 658 Y CA 1.742 59.830 58.100 -0.020 0.000 1.201 658 Y CB -0.305 38.104 38.460 -0.085 0.000 0.999 658 Y HN 0.294 nan 8.280 nan 0.000 0.541 659 G N 0.074 108.925 108.800 0.085 0.000 2.480 659 G HA2 -0.307 3.658 3.960 0.008 0.000 0.216 659 G HA3 -0.307 3.658 3.960 0.008 0.000 0.216 659 G C 1.713 176.525 174.900 -0.147 0.000 1.200 659 G CA 1.029 46.097 45.100 -0.054 0.000 0.782 659 G HN 0.275 nan 8.290 nan 0.000 0.554 660 R N -0.588 119.834 120.500 -0.130 0.000 2.096 660 R HA -0.143 4.202 4.340 0.008 0.000 0.240 660 R C 2.312 178.517 176.300 -0.159 0.000 1.139 660 R CA 1.738 57.724 56.100 -0.190 0.000 0.952 660 R CB -0.569 29.711 30.300 -0.033 0.000 0.854 660 R HN 0.342 nan 8.270 nan 0.000 0.436 661 F N 1.370 121.232 119.950 -0.147 0.000 2.043 661 F HA -0.299 4.232 4.527 0.008 0.000 0.297 661 F C 2.004 177.738 175.800 -0.110 0.000 1.118 661 F CA 1.878 59.814 58.000 -0.107 0.000 1.202 661 F CB -0.518 38.422 39.000 -0.100 0.000 0.965 661 F HN 0.026 nan 8.300 nan 0.000 0.482 662 L N -0.321 120.999 121.223 0.161 0.000 2.017 662 L HA -0.269 4.076 4.340 0.008 0.000 0.208 662 L C 2.523 179.215 176.870 -0.296 0.000 1.073 662 L CA 1.014 55.894 54.840 0.067 0.000 0.745 662 L CB -0.720 41.415 42.059 0.127 0.000 0.894 662 L HN 0.223 nan 8.230 nan 0.000 0.432 663 I N 0.214 120.490 120.570 -0.489 0.000 2.068 663 I HA -0.391 3.784 4.170 0.008 0.000 0.238 663 I C 2.393 178.048 176.117 -0.770 0.000 1.046 663 I CA 1.777 62.591 61.300 -0.811 0.000 1.306 663 I CB -1.325 36.026 38.000 -1.082 0.000 1.023 663 I HN 0.346 nan 8.210 nan 0.000 0.399 664 D N 0.305 120.313 120.400 -0.654 0.000 2.126 664 D HA -0.293 4.352 4.640 0.008 0.000 0.190 664 D C 2.273 178.412 176.300 -0.267 0.000 1.001 664 D CA 1.426 55.236 54.000 -0.317 0.000 0.841 664 D CB -0.462 40.242 40.800 -0.160 0.000 0.949 664 D HN 0.283 nan 8.370 nan 0.000 0.446 665 F N 1.221 120.857 119.950 -0.524 0.000 2.087 665 F HA -0.318 4.213 4.527 0.008 0.000 0.299 665 F C 2.704 178.275 175.800 -0.382 0.000 1.100 665 F CA 2.702 60.424 58.000 -0.463 0.000 1.226 665 F CB -0.578 38.155 39.000 -0.446 0.000 0.983 665 F HN 0.088 nan 8.300 nan 0.000 0.479 666 S N -0.987 114.525 115.700 -0.313 0.000 2.400 666 S HA -0.283 4.192 4.470 0.008 0.000 0.232 666 S C 1.879 176.211 174.600 -0.447 0.000 1.025 666 S CA 1.517 59.364 58.200 -0.589 0.000 0.993 666 S CB -1.360 61.077 63.200 -1.272 0.000 0.808 666 S HN 0.624 nan 8.310 nan 0.000 0.478 667 Y N 0.562 120.717 120.300 -0.241 0.000 2.206 667 Y HA 0.106 4.661 4.550 0.008 0.000 0.292 667 Y C 2.496 178.296 175.900 -0.166 0.000 1.123 667 Y CA 0.469 58.492 58.100 -0.128 0.000 1.142 667 Y CB -0.411 38.047 38.460 -0.004 0.000 1.006 667 Y HN 0.251 nan 8.280 nan 0.000 0.518 668 L N 0.495 121.667 121.223 -0.086 0.000 2.064 668 L HA -0.285 4.060 4.340 0.008 0.000 0.216 668 L C 2.006 178.728 176.870 -0.246 0.000 1.077 668 L CA 1.615 56.340 54.840 -0.193 0.000 0.766 668 L CB -0.936 40.910 42.059 -0.355 0.000 0.890 668 L HN 0.254 nan 8.230 nan 0.000 0.435 669 L N -1.015 119.947 121.223 -0.436 0.000 1.943 669 L HA -0.285 4.060 4.340 0.008 0.000 0.215 669 L C 2.671 179.470 176.870 -0.117 0.000 1.074 669 L CA 2.164 56.686 54.840 -0.531 0.000 0.759 669 L CB -1.003 40.664 42.059 -0.653 0.000 0.888 669 L HN 0.558 nan 8.230 nan 0.000 0.433 670 S N -0.877 114.799 115.700 -0.040 0.000 2.419 670 S HA -0.235 4.240 4.470 0.008 0.000 0.233 670 S C 1.907 176.566 174.600 0.098 0.000 1.016 670 S CA 1.198 59.446 58.200 0.080 0.000 0.974 670 S CB -0.282 62.980 63.200 0.103 0.000 0.786 670 S HN 0.291 nan 8.310 nan 0.000 0.492 671 K N 2.126 122.572 120.400 0.075 0.000 1.987 671 K HA -0.185 4.140 4.320 0.008 0.000 0.216 671 K C 2.465 179.110 176.600 0.074 0.000 1.051 671 K CA 1.936 58.258 56.287 0.059 0.000 0.942 671 K CB -0.273 32.246 32.500 0.032 0.000 0.722 671 K HN 0.656 nan 8.250 nan 0.000 0.444 672 R N 0.152 120.715 120.500 0.106 0.000 2.323 672 R HA -0.010 4.335 4.340 0.008 0.000 0.198 672 R C 1.067 177.472 176.300 0.175 0.000 0.988 672 R CA 0.931 57.114 56.100 0.139 0.000 1.041 672 R CB -0.000 30.404 30.300 0.173 0.000 0.926 672 R HN 0.314 nan 8.270 nan 0.000 0.476 673 E N 0.661 120.977 120.200 0.193 0.000 2.285 673 E HA 0.013 4.368 4.350 0.008 0.000 0.194 673 E C 1.047 177.699 176.600 0.086 0.000 0.997 673 E CA 0.621 57.117 56.400 0.161 0.000 0.845 673 E CB 0.148 29.961 29.700 0.188 0.000 0.782 673 E HN 0.669 nan 8.360 nan 0.000 0.491 674 G N 1.688 110.531 108.800 0.071 0.000 2.212 674 G HA2 -0.367 3.599 3.960 0.008 0.000 0.266 674 G HA3 -0.367 3.599 3.960 0.008 0.000 0.266 674 G C 0.390 175.311 174.900 0.035 0.000 0.978 674 G CA 0.494 45.618 45.100 0.041 0.000 0.632 674 G HN 0.348 nan 8.290 nan 0.000 0.537 675 Q N 0.822 120.652 119.800 0.050 0.000 2.509 675 Q HA 0.649 4.994 4.340 0.008 0.000 0.230 675 Q C 0.413 176.446 176.000 0.054 0.000 1.089 675 Q CA 0.075 55.902 55.803 0.041 0.000 0.901 675 Q CB 0.407 29.170 28.738 0.042 0.000 1.208 675 Q HN 0.742 nan 8.270 nan 0.000 0.529 676 A N 2.888 125.732 122.820 0.039 0.000 2.444 676 A HA 0.555 4.880 4.320 0.008 0.000 0.273 676 A C 0.358 177.985 177.584 0.070 0.000 1.136 676 A CA 0.393 52.461 52.037 0.052 0.000 0.799 676 A CB 0.408 19.411 19.000 0.004 0.000 1.081 676 A HN 0.794 nan 8.150 nan 0.000 0.509 677 G N 0.609 109.492 108.800 0.138 0.000 3.075 677 G HA2 0.657 4.622 3.960 0.008 0.000 0.253 677 G HA3 0.657 4.622 3.960 0.008 0.000 0.253 677 G C -0.454 174.579 174.900 0.222 0.000 1.353 677 G CA -0.354 44.836 45.100 0.149 0.000 1.051 677 G HN 0.861 nan 8.290 nan 0.000 0.553 678 S N -0.432 115.399 115.700 0.217 0.000 2.596 678 S HA 0.688 5.163 4.470 0.008 0.000 0.270 678 S C -2.898 171.746 174.600 0.075 0.000 1.155 678 S CA -0.597 57.722 58.200 0.197 0.000 0.827 678 S CB 2.360 65.656 63.200 0.160 0.000 1.130 678 S HN 0.357 nan 8.310 nan 0.000 0.467 679 P HA 0.175 nan 4.420 nan 0.000 0.272 679 P C -0.853 176.193 177.300 -0.423 0.000 1.223 679 P CA -0.233 62.677 63.100 -0.317 0.000 0.784 679 P CB 0.210 31.551 31.700 -0.598 0.000 0.923 680 E N 1.584 121.422 120.200 -0.602 0.000 2.463 680 E HA -0.122 4.233 4.350 0.008 0.000 0.248 680 E C 0.696 177.074 176.600 -0.370 0.000 1.106 680 E CA 0.187 56.100 56.400 -0.811 0.000 0.946 680 E CB 0.050 29.415 29.700 -0.558 0.000 0.971 680 E HN 0.146 nan 8.360 nan 0.000 0.478 681 K N 3.497 123.754 120.400 -0.238 0.000 2.362 681 K HA -0.019 4.306 4.320 0.008 0.000 0.200 681 K C -1.763 174.812 176.600 -0.042 0.000 1.046 681 K CA 0.213 56.454 56.287 -0.078 0.000 0.952 681 K CB -0.229 32.285 32.500 0.023 0.000 0.753 681 K HN 0.394 nan 8.250 nan 0.000 0.466 682 P HA 0.018 nan 4.420 nan 0.000 0.252 682 P C -0.787 176.499 177.300 -0.024 0.000 1.694 682 P CA 0.184 63.266 63.100 -0.031 0.000 1.163 682 P CB -0.105 31.569 31.700 -0.045 0.000 1.934 683 L N 1.007 122.224 121.223 -0.010 0.000 2.417 683 L HA 0.197 4.542 4.340 0.008 0.000 0.268 683 L C 1.305 178.202 176.870 0.044 0.000 1.158 683 L CA -0.451 54.394 54.840 0.007 0.000 0.819 683 L CB 0.520 42.586 42.059 0.013 0.000 1.112 683 L HN 0.280 nan 8.230 nan 0.000 0.458 684 S N 0.243 115.978 115.700 0.059 0.000 2.589 684 S HA 0.019 4.494 4.470 0.008 0.000 0.265 684 S C 0.588 175.239 174.600 0.085 0.000 1.342 684 S CA -0.498 57.753 58.200 0.086 0.000 1.005 684 S CB 1.075 64.336 63.200 0.102 0.000 0.909 684 S HN 0.666 nan 8.310 nan 0.000 0.555 685 D N 0.399 120.855 120.400 0.094 0.000 2.116 685 D HA -0.097 4.548 4.640 0.008 0.000 0.193 685 D C 1.832 178.176 176.300 0.073 0.000 0.998 685 D CA 1.265 55.312 54.000 0.079 0.000 0.836 685 D CB -0.106 40.739 40.800 0.075 0.000 0.951 685 D HN 0.362 nan 8.370 nan 0.000 0.449 686 L N 0.212 121.493 121.223 0.096 0.000 2.046 686 L HA -0.039 4.306 4.340 0.008 0.000 0.208 686 L C 2.510 179.407 176.870 0.046 0.000 1.077 686 L CA 1.818 56.709 54.840 0.085 0.000 0.747 686 L CB -1.591 40.560 42.059 0.154 0.000 0.896 686 L HN 0.166 nan 8.230 nan 0.000 0.432 687 G N -0.696 108.138 108.800 0.057 0.000 2.418 687 G HA2 -0.304 3.661 3.960 0.008 0.000 0.217 687 G HA3 -0.304 3.661 3.960 0.008 0.000 0.217 687 G C 1.842 176.788 174.900 0.077 0.000 1.158 687 G CA 0.713 45.842 45.100 0.047 0.000 0.771 687 G HN 0.271 nan 8.290 nan 0.000 0.545 688 R N 0.106 120.648 120.500 0.070 0.000 2.094 688 R HA -0.072 4.273 4.340 0.008 0.000 0.239 688 R C 2.616 178.925 176.300 0.014 0.000 1.137 688 R CA 1.628 57.763 56.100 0.059 0.000 0.943 688 R CB -0.418 29.917 30.300 0.058 0.000 0.850 688 R HN 0.436 nan 8.270 nan 0.000 0.433 689 L N -0.248 120.975 121.223 0.000 0.000 2.093 689 L HA -0.108 4.237 4.340 0.008 0.000 0.208 689 L C 2.537 179.358 176.870 -0.082 0.000 1.085 689 L CA 1.128 55.951 54.840 -0.028 0.000 0.755 689 L CB -0.558 41.495 42.059 -0.010 0.000 0.904 689 L HN 0.162 nan 8.230 nan 0.000 0.435 690 S N -0.898 114.733 115.700 -0.115 0.000 2.370 690 S HA -0.197 4.278 4.470 0.008 0.000 0.226 690 S C 1.904 176.269 174.600 -0.391 0.000 1.033 690 S CA 1.574 59.632 58.200 -0.237 0.000 1.011 690 S CB -0.307 62.712 63.200 -0.302 0.000 0.852 690 S HN 0.353 nan 8.310 nan 0.000 0.457 691 Y N 0.115 120.175 120.300 -0.400 0.000 2.177 691 Y HA -0.005 4.550 4.550 0.009 0.000 0.291 691 Y C 2.530 177.922 175.900 -0.847 0.000 1.117 691 Y CA 0.986 58.585 58.100 -0.834 0.000 1.114 691 Y CB -0.445 37.332 38.460 -1.139 0.000 1.017 691 Y HN 0.124 nan 8.280 nan 0.000 0.505 692 M N 0.635 120.056 119.600 -0.298 0.000 2.113 692 M HA -0.300 4.185 4.480 0.008 0.000 0.255 692 M C 2.123 178.419 176.300 -0.006 0.000 1.073 692 M CA 2.215 57.495 55.300 -0.033 0.000 1.091 692 M CB -0.980 31.584 32.600 -0.061 0.000 1.309 692 M HN 0.253 nan 8.290 nan 0.000 0.407 693 A N -2.149 120.632 122.820 -0.065 0.000 2.067 693 A HA -0.139 4.186 4.320 0.008 0.000 0.217 693 A C 2.072 179.652 177.584 -0.007 0.000 1.156 693 A CA 1.229 53.249 52.037 -0.028 0.000 0.683 693 A CB -1.049 17.930 19.000 -0.035 0.000 0.808 693 A HN 0.674 nan 8.150 nan 0.000 0.455 694 Y N -0.735 119.449 120.300 -0.192 0.000 2.184 694 Y HA -0.168 4.387 4.550 0.008 0.000 0.290 694 Y C 2.098 178.017 175.900 0.031 0.000 1.129 694 Y CA 1.433 59.438 58.100 -0.159 0.000 1.144 694 Y CB -0.341 37.923 38.460 -0.327 0.000 0.995 694 Y HN 0.416 nan 8.280 nan 0.000 0.513 695 W N 1.151 122.440 121.300 -0.018 0.000 2.335 695 W HA -0.195 4.470 4.660 0.008 0.000 0.311 695 W C 2.653 179.108 176.519 -0.106 0.000 1.213 695 W CA 2.196 59.476 57.345 -0.107 0.000 1.274 695 W CB -1.379 28.126 29.460 0.076 0.000 1.148 695 W HN 0.192 nan 8.180 nan 0.000 0.498 696 K N 1.340 121.863 120.400 0.206 0.000 1.980 696 K HA -0.309 4.016 4.320 0.008 0.000 0.223 696 K C 2.104 178.689 176.600 -0.024 0.000 1.052 696 K CA 3.301 59.635 56.287 0.078 0.000 0.974 696 K CB -1.727 30.762 32.500 -0.018 0.000 0.734 696 K HN 0.278 nan 8.250 nan 0.000 0.447 697 S N 0.154 115.817 115.700 -0.062 0.000 2.399 697 S HA -0.202 4.273 4.470 0.008 0.000 0.235 697 S C 2.101 176.639 174.600 -0.104 0.000 1.063 697 S CA 1.907 60.062 58.200 -0.077 0.000 1.070 697 S CB -0.978 62.181 63.200 -0.068 0.000 0.904 697 S HN 0.547 nan 8.310 nan 0.000 0.456 698 V N 0.843 120.633 119.914 -0.206 0.000 2.951 698 V HA 0.033 4.158 4.120 0.008 0.000 0.255 698 V C 2.063 178.100 176.094 -0.095 0.000 1.088 698 V CA 0.899 63.071 62.300 -0.213 0.000 1.109 698 V CB -0.445 31.099 31.823 -0.464 0.000 0.724 698 V HN 0.457 nan 8.190 nan 0.000 0.471 699 I N -0.290 120.255 120.570 -0.043 0.000 2.206 699 I HA -0.092 4.083 4.170 0.008 0.000 0.239 699 I C 2.270 178.391 176.117 0.006 0.000 1.078 699 I CA 1.498 62.800 61.300 0.003 0.000 1.367 699 I CB -1.199 36.846 38.000 0.075 0.000 1.078 699 I HN 0.220 nan 8.210 nan 0.000 0.413 700 L N 0.958 122.180 121.223 -0.002 0.000 2.349 700 L HA -0.212 4.133 4.340 0.008 0.000 0.220 700 L C 2.868 179.732 176.870 -0.009 0.000 1.130 700 L CA 1.395 56.227 54.840 -0.014 0.000 0.791 700 L CB -1.286 40.750 42.059 -0.038 0.000 0.918 700 L HN 0.394 nan 8.230 nan 0.000 0.444 701 E N -0.161 120.040 120.200 0.001 0.000 2.017 701 E HA -0.255 4.100 4.350 0.008 0.000 0.193 701 E C 2.137 178.787 176.600 0.084 0.000 0.997 701 E CA 1.849 58.277 56.400 0.047 0.000 0.804 701 E CB -1.146 28.578 29.700 0.039 0.000 0.757 701 E HN 0.534 nan 8.360 nan 0.000 0.448 702 C N 0.425 119.759 119.300 0.056 0.000 2.432 702 C HA 0.092 4.557 4.460 0.008 0.000 0.280 702 C C 2.779 177.793 174.990 0.040 0.000 1.353 702 C CA 0.748 59.807 59.018 0.069 0.000 1.766 702 C CB -1.101 26.656 27.740 0.028 0.000 1.924 702 C HN 0.625 nan 8.230 nan 0.000 0.509 703 L N 0.030 121.258 121.223 0.009 0.000 2.013 703 L HA -0.246 4.099 4.340 0.008 0.000 0.212 703 L C 3.040 179.885 176.870 -0.041 0.000 1.073 703 L CA 2.666 57.498 54.840 -0.012 0.000 0.753 703 L CB -1.359 40.692 42.059 -0.014 0.000 0.890 703 L HN 0.595 nan 8.230 nan 0.000 0.432 704 Y N -2.036 118.212 120.300 -0.086 0.000 2.561 704 Y HA -0.084 4.471 4.550 0.008 0.000 0.291 704 Y C 1.534 177.266 175.900 -0.279 0.000 1.141 704 Y CA 0.741 58.727 58.100 -0.190 0.000 1.303 704 Y CB -0.807 37.499 38.460 -0.256 0.000 1.015 704 Y HN 0.277 nan 8.280 nan 0.000 0.547 705 H N 0.381 119.442 119.070 -0.016 0.000 2.476 705 H HA 0.441 5.002 4.556 0.008 0.000 0.256 705 H C -0.688 174.633 175.328 -0.013 0.000 1.321 705 H CA 0.105 56.145 56.048 -0.013 0.000 1.056 705 H CB 0.108 29.863 29.762 -0.012 0.000 1.643 705 H HN 0.750 nan 8.280 nan 0.000 0.541 706 Q N 1.295 121.134 119.800 0.065 0.000 3.524 706 Q HA -0.059 4.286 4.340 0.008 0.000 0.155 706 Q C -0.822 175.183 176.000 0.009 0.000 0.900 706 Q CA -0.196 55.630 55.803 0.038 0.000 1.374 706 Q CB -0.385 28.374 28.738 0.035 0.000 1.312 706 Q HN 0.577 nan 8.270 nan 0.000 0.656 707 N N 0.237 118.938 118.700 0.001 0.000 2.567 707 N HA -0.014 4.731 4.740 0.008 0.000 0.195 707 N C -0.100 175.407 175.510 -0.006 0.000 1.242 707 N CA -0.051 52.993 53.050 -0.010 0.000 0.884 707 N CB 0.350 38.828 38.487 -0.014 0.000 1.007 707 N HN 0.299 nan 8.380 nan 0.000 0.450 708 D N 1.391 121.790 120.400 -0.001 0.000 2.217 708 D HA 0.194 4.839 4.640 0.008 0.000 0.248 708 D C -0.541 175.758 176.300 -0.002 0.000 1.008 708 D CA -0.734 53.265 54.000 -0.002 0.000 0.914 708 D CB 1.133 41.933 40.800 0.001 0.000 1.182 708 D HN 0.261 nan 8.370 nan 0.000 0.451 709 K N 0.038 120.435 120.400 -0.004 0.000 2.207 709 K HA 0.729 5.054 4.320 0.008 0.000 0.255 709 K C 0.031 176.627 176.600 -0.007 0.000 0.941 709 K CA -0.745 55.539 56.287 -0.005 0.000 0.825 709 K CB 1.955 34.451 32.500 -0.006 0.000 1.119 709 K HN 0.386 nan 8.250 nan 0.000 0.430 710 Q N 2.958 122.753 119.800 -0.008 0.000 1.906 710 Q HA 0.466 4.811 4.340 0.008 0.000 0.173 710 Q C 0.133 176.124 176.000 -0.015 0.000 0.547 710 Q CA 0.115 55.912 55.803 -0.011 0.000 0.613 710 Q CB 0.136 28.868 28.738 -0.011 0.000 1.757 710 Q HN 0.721 nan 8.270 nan 0.000 0.235 711 I N -1.065 119.494 120.570 -0.019 0.000 3.457 711 I HA 0.604 4.779 4.170 0.008 0.000 0.307 711 I C 1.088 177.186 176.117 -0.031 0.000 1.138 711 I CA -0.459 60.827 61.300 -0.024 0.000 0.974 711 I CB 2.193 40.178 38.000 -0.025 0.000 1.324 711 I HN 0.472 nan 8.210 nan 0.000 0.485 712 S N 0.225 115.902 115.700 -0.038 0.000 2.506 712 S HA 0.266 4.741 4.470 0.008 0.000 0.230 712 S C 1.592 176.156 174.600 -0.060 0.000 1.066 712 S CA 0.217 58.387 58.200 -0.051 0.000 0.940 712 S CB -0.014 63.154 63.200 -0.054 0.000 0.818 712 S HN 0.528 nan 8.310 nan 0.000 0.518 713 I N 1.462 122.001 120.570 -0.051 0.000 2.676 713 I HA 0.014 4.189 4.170 0.008 0.000 0.259 713 I C 2.257 178.347 176.117 -0.047 0.000 1.194 713 I CA 0.890 62.159 61.300 -0.051 0.000 1.473 713 I CB -0.093 37.882 38.000 -0.042 0.000 1.096 713 I HN 0.166 nan 8.210 nan 0.000 0.443 714 K N 1.623 121.999 120.400 -0.040 0.000 2.098 714 K HA -0.114 4.211 4.320 0.008 0.000 0.203 714 K C 2.074 178.650 176.600 -0.041 0.000 1.051 714 K CA 1.115 57.381 56.287 -0.035 0.000 0.957 714 K CB -0.023 32.461 32.500 -0.026 0.000 0.738 714 K HN -0.184 nan 8.250 nan 0.000 0.447 715 K N 0.896 121.269 120.400 -0.046 0.000 2.211 715 K HA -0.078 4.247 4.320 0.008 0.000 0.204 715 K C 1.255 177.809 176.600 -0.076 0.000 1.047 715 K CA 0.939 57.194 56.287 -0.053 0.000 0.935 715 K CB -0.501 31.968 32.500 -0.052 0.000 0.728 715 K HN 0.266 nan 8.250 nan 0.000 0.452 716 L N -0.510 120.663 121.223 -0.083 0.000 2.484 716 L HA -0.174 4.171 4.340 0.008 0.000 0.158 716 L C 1.556 178.380 176.870 -0.078 0.000 1.161 716 L CA 1.505 56.286 54.840 -0.099 0.000 2.088 716 L CB -0.633 41.371 42.059 -0.092 0.000 2.337 716 L HN 0.523 nan 8.230 nan 0.000 0.594 717 S N -0.637 115.025 115.700 -0.063 0.000 2.788 717 S HA -0.523 3.952 4.470 0.008 0.000 0.446 717 S C 1.706 176.282 174.600 -0.041 0.000 1.224 717 S CA 2.483 60.658 58.200 -0.043 0.000 2.279 717 S CB -1.495 61.687 63.200 -0.031 0.000 1.802 717 S HN 0.676 nan 8.310 nan 0.000 0.487 718 K N 0.829 121.205 120.400 -0.040 0.000 2.589 718 K HA 0.090 4.415 4.320 0.008 0.000 0.195 718 K C 1.476 178.047 176.600 -0.048 0.000 1.040 718 K CA 1.386 57.651 56.287 -0.036 0.000 0.950 718 K CB -0.112 32.369 32.500 -0.031 0.000 0.781 718 K HN 0.569 nan 8.250 nan 0.000 0.486 719 L N -2.432 118.748 121.223 -0.071 0.000 2.463 719 L HA 0.057 4.402 4.340 0.008 0.000 0.208 719 L C 0.602 177.376 176.870 -0.161 0.000 1.082 719 L CA 0.863 55.641 54.840 -0.103 0.000 0.997 719 L CB 0.961 42.945 42.059 -0.125 0.000 1.953 719 L HN 0.167 nan 8.230 nan 0.000 0.499 720 T N -1.288 113.158 114.554 -0.180 0.000 6.037 720 T HA -0.125 4.230 4.350 0.008 0.000 0.275 720 T C 0.801 175.296 174.700 -0.342 0.000 2.190 720 T CA 0.499 62.477 62.100 -0.203 0.000 3.731 720 T CB -1.734 67.062 68.868 -0.120 0.000 0.750 720 T HN 0.540 nan 8.240 nan 0.000 0.784 721 G N 2.513 111.030 108.800 -0.472 0.000 2.305 721 G HA2 0.405 4.370 3.960 0.008 0.000 0.281 721 G HA3 0.405 4.370 3.960 0.008 0.000 0.281 721 G C 0.434 175.139 174.900 -0.325 0.000 1.085 721 G CA -0.101 44.732 45.100 -0.444 0.000 1.211 721 G HN 0.898 nan 8.290 nan 0.000 0.421 722 I N 0.831 121.260 120.570 -0.234 0.000 2.932 722 I HA -0.000 4.175 4.170 0.008 0.000 0.295 722 I C 1.715 177.699 176.117 -0.222 0.000 1.227 722 I CA -0.658 60.537 61.300 -0.174 0.000 1.429 722 I CB -0.093 37.849 38.000 -0.096 0.000 1.339 722 I HN 0.296 nan 8.210 nan 0.000 0.589 723 C N 4.102 123.306 119.300 -0.160 0.000 2.385 723 C HA -0.137 4.328 4.460 0.008 0.000 0.275 723 C C 0.209 175.099 174.990 -0.168 0.000 1.207 723 C CA 1.813 60.741 59.018 -0.151 0.000 1.760 723 C CB -2.129 25.549 27.740 -0.104 0.000 2.051 723 C HN 0.863 nan 8.230 nan 0.000 0.467 724 P HA -0.144 nan 4.420 nan 0.000 0.216 724 P C 0.863 178.027 177.300 -0.226 0.000 1.167 724 P CA 1.449 64.459 63.100 -0.149 0.000 0.914 724 P CB -0.250 31.380 31.700 -0.117 0.000 0.793 725 Q N -0.690 118.895 119.800 -0.359 0.000 2.677 725 Q HA -0.020 4.325 4.340 0.008 0.000 0.187 725 Q C 1.234 176.913 176.000 -0.536 0.000 1.146 725 Q CA 1.042 56.463 55.803 -0.636 0.000 1.224 725 Q CB -0.819 27.163 28.738 -1.259 0.000 1.268 725 Q HN 0.357 nan 8.270 nan 0.000 0.674 726 D N -1.704 118.315 120.400 -0.636 0.000 3.470 726 D HA -0.321 4.324 4.640 0.008 0.000 0.192 726 D C 0.970 177.138 176.300 -0.219 0.000 1.671 726 D CA 2.410 56.207 54.000 -0.339 0.000 2.153 726 D CB -1.257 39.355 40.800 -0.312 0.000 1.338 726 D HN 0.490 nan 8.370 nan 0.000 0.415 727 I N 0.497 120.938 120.570 -0.215 0.000 2.193 727 I HA -0.187 3.988 4.170 0.008 0.000 0.240 727 I C 2.839 178.862 176.117 -0.158 0.000 1.084 727 I CA 1.963 63.168 61.300 -0.159 0.000 1.365 727 I CB -0.842 37.080 38.000 -0.129 0.000 1.064 727 I HN 0.566 nan 8.210 nan 0.000 0.410 728 T N -1.609 112.854 114.554 -0.151 0.000 2.803 728 T HA -0.139 4.216 4.350 0.008 0.000 0.269 728 T C 1.944 176.596 174.700 -0.081 0.000 1.052 728 T CA 1.708 63.754 62.100 -0.089 0.000 1.136 728 T CB -0.493 68.340 68.868 -0.059 0.000 0.864 728 T HN 0.235 nan 8.240 nan 0.000 0.467 729 S N 2.152 117.769 115.700 -0.139 0.000 2.344 729 S HA -0.129 4.346 4.470 0.008 0.000 0.217 729 S C 2.549 176.628 174.600 -0.868 0.000 1.033 729 S CA 1.906 59.993 58.200 -0.188 0.000 1.017 729 S CB -1.266 61.957 63.200 0.038 0.000 0.941 729 S HN 0.899 nan 8.310 nan 0.000 0.430 730 T N 1.980 116.107 114.554 -0.711 0.000 2.778 730 T HA -0.120 4.235 4.350 0.008 0.000 0.269 730 T C 2.115 176.614 174.700 -0.335 0.000 1.050 730 T CA 1.586 63.315 62.100 -0.619 0.000 1.137 730 T CB -1.359 67.415 68.868 -0.158 0.000 0.860 730 T HN 0.386 nan 8.240 nan 0.000 0.468 731 L N 1.346 122.444 121.223 -0.208 0.000 2.141 731 L HA 0.048 4.393 4.340 0.008 0.000 0.209 731 L C 2.821 179.674 176.870 -0.027 0.000 1.094 731 L CA 2.496 57.287 54.840 -0.081 0.000 0.763 731 L CB -2.095 39.934 42.059 -0.050 0.000 0.908 731 L HN 0.626 nan 8.230 nan 0.000 0.437 732 H N -0.894 118.099 119.070 -0.127 0.000 2.546 732 H HA 0.010 4.571 4.556 0.008 0.000 0.277 732 H C 0.849 176.268 175.328 0.152 0.000 1.004 732 H CA 0.832 56.890 56.048 0.017 0.000 1.231 732 H CB -0.040 29.767 29.762 0.075 0.000 1.382 732 H HN 0.823 nan 8.280 nan 0.000 0.580 733 H N -0.936 118.226 119.070 0.154 0.000 2.748 733 H HA 0.256 4.818 4.556 0.009 0.000 0.288 733 H C 0.520 175.871 175.328 0.039 0.000 1.539 733 H CA -0.894 55.217 56.048 0.106 0.000 1.577 733 H CB 1.003 30.825 29.762 0.100 0.000 1.721 733 H HN -0.017 nan 8.280 nan 0.000 0.869 734 L N 0.336 121.683 121.223 0.205 0.000 3.073 734 L HA 0.398 4.743 4.340 0.008 0.000 0.242 734 L C 1.306 178.240 176.870 0.106 0.000 1.317 734 L CA 0.061 54.964 54.840 0.104 0.000 1.081 734 L CB 0.081 42.181 42.059 0.068 0.000 1.456 734 L HN 0.668 nan 8.230 nan 0.000 0.525 735 R N 0.055 120.635 120.500 0.134 0.000 2.504 735 R HA 0.305 4.650 4.340 0.008 0.000 0.396 735 R C 0.016 176.349 176.300 0.055 0.000 0.896 735 R CA -0.393 55.773 56.100 0.110 0.000 1.152 735 R CB -0.092 30.318 30.300 0.183 0.000 1.681 735 R HN 0.237 nan 8.270 nan 0.000 0.537 736 M N 1.759 121.372 119.600 0.022 0.000 2.238 736 M HA 0.650 5.135 4.480 0.008 0.000 0.350 736 M C -0.222 176.074 176.300 -0.008 0.000 1.321 736 M CA -0.650 54.640 55.300 -0.017 0.000 1.097 736 M CB 0.248 32.833 32.600 -0.026 0.000 1.713 736 M HN 1.400 nan 8.290 nan 0.000 0.455 737 L N 4.094 125.307 121.223 -0.017 0.000 5.509 737 L HA 0.338 4.683 4.340 0.008 0.000 0.238 737 L C -1.077 175.782 176.870 -0.018 0.000 1.157 737 L CA -0.868 53.964 54.840 -0.014 0.000 0.823 737 L CB -0.926 41.130 42.059 -0.005 0.000 1.529 737 L HN 0.873 nan 8.230 nan 0.000 0.295 749 R N 2.379 122.888 120.500 0.015 0.000 2.312 749 R HA 0.167 4.512 4.340 0.008 0.000 0.311 749 R C -0.431 175.879 176.300 0.017 0.000 1.004 749 R CA -0.492 55.617 56.100 0.015 0.000 0.902 749 R CB 1.655 31.957 30.300 0.003 0.000 1.073 749 R HN 0.509 nan 8.270 nan 0.000 0.457 750 E N 2.792 123.005 120.200 0.022 0.000 2.561 750 E HA 0.095 4.450 4.350 0.008 0.000 0.225 750 E C 0.944 177.548 176.600 0.006 0.000 1.035 750 E CA -0.108 56.306 56.400 0.023 0.000 0.904 750 E CB 0.564 30.289 29.700 0.042 0.000 1.291 750 E HN 0.692 nan 8.360 nan 0.000 0.444 751 K N 2.383 122.777 120.400 -0.011 0.000 2.189 751 K HA -0.167 4.158 4.320 0.008 0.000 0.207 751 K C 1.009 177.567 176.600 -0.070 0.000 1.046 751 K CA 1.426 57.690 56.287 -0.038 0.000 0.928 751 K CB -0.433 32.044 32.500 -0.037 0.000 0.720 751 K HN 0.337 nan 8.250 nan 0.000 0.458 752 L N -0.222 120.976 121.223 -0.043 0.000 2.449 752 L HA 0.503 4.848 4.340 0.008 0.000 0.255 752 L C 0.821 177.744 176.870 0.088 0.000 1.167 752 L CA 0.727 55.524 54.840 -0.072 0.000 1.090 752 L CB 0.214 42.282 42.059 0.014 0.000 1.385 752 L HN 0.517 nan 8.230 nan 0.000 0.411 753 I N 0.097 120.696 120.570 0.049 0.000 4.936 753 I HA -0.009 4.166 4.170 0.008 0.000 0.277 753 I C 1.568 177.722 176.117 0.061 0.000 0.965 753 I CA 0.703 62.152 61.300 0.249 0.000 1.595 753 I CB -0.792 37.294 38.000 0.144 0.000 2.371 753 I HN 0.204 nan 8.210 nan 0.000 0.699 754 Q N 0.464 120.261 119.800 -0.006 0.000 2.197 754 Q HA -0.321 4.024 4.340 0.008 0.000 0.207 754 Q C 1.761 177.716 176.000 -0.075 0.000 0.984 754 Q CA 2.752 58.532 55.803 -0.038 0.000 0.869 754 Q CB -1.050 27.664 28.738 -0.040 0.000 0.906 754 Q HN 0.971 nan 8.270 nan 0.000 0.426 755 D N -0.834 119.485 120.400 -0.135 0.000 2.085 755 D HA -0.149 4.496 4.640 0.008 0.000 0.199 755 D C 1.760 177.969 176.300 -0.151 0.000 0.981 755 D CA 1.265 55.152 54.000 -0.189 0.000 0.834 755 D CB -0.260 40.365 40.800 -0.291 0.000 0.992 755 D HN 0.724 nan 8.370 nan 0.000 0.457 756 H N 0.101 119.153 119.070 -0.030 0.000 2.362 756 H HA -0.173 4.387 4.556 0.008 0.000 0.294 756 H C 2.164 177.476 175.328 -0.026 0.000 1.113 756 H CA 1.254 57.287 56.048 -0.025 0.000 1.253 756 H CB -0.372 29.376 29.762 -0.023 0.000 1.363 756 H HN 0.290 nan 8.280 nan 0.000 0.494 757 M N 0.062 119.710 119.600 0.080 0.000 2.193 757 M HA -0.002 4.483 4.480 0.008 0.000 0.265 757 M C 2.472 178.778 176.300 0.009 0.000 1.071 757 M CA 1.211 56.532 55.300 0.033 0.000 1.140 757 M CB -0.068 32.538 32.600 0.010 0.000 1.369 757 M HN 0.224 nan 8.290 nan 0.000 0.423 758 A N 0.789 123.599 122.820 -0.017 0.000 2.015 758 A HA -0.100 4.225 4.320 0.008 0.000 0.219 758 A C 2.208 179.779 177.584 -0.022 0.000 1.163 758 A CA 2.061 54.079 52.037 -0.033 0.000 0.646 758 A CB -0.899 18.045 19.000 -0.093 0.000 0.806 758 A HN 0.572 nan 8.150 nan 0.000 0.448 759 K N -0.420 119.970 120.400 -0.017 0.000 2.103 759 K HA 0.128 4.454 4.320 0.008 0.000 0.204 759 K C 1.935 178.545 176.600 0.016 0.000 1.052 759 K CA 1.428 57.713 56.287 -0.003 0.000 0.945 759 K CB -1.061 31.438 32.500 -0.001 0.000 0.722 759 K HN 0.409 nan 8.250 nan 0.000 0.443 760 L N 1.346 122.585 121.223 0.026 0.000 1.994 760 L HA -0.170 4.175 4.340 0.008 0.000 0.208 760 L C 2.653 179.535 176.870 0.021 0.000 1.071 760 L CA 2.169 57.025 54.840 0.026 0.000 0.745 760 L CB -0.563 41.513 42.059 0.027 0.000 0.892 760 L HN 0.566 nan 8.230 nan 0.000 0.431 761 Q N -0.403 119.410 119.800 0.021 0.000 2.156 761 Q HA -0.205 4.140 4.340 0.008 0.000 0.211 761 Q C 0.846 176.861 176.000 0.026 0.000 0.995 761 Q CA 1.269 57.087 55.803 0.026 0.000 0.877 761 Q CB -0.467 28.292 28.738 0.034 0.000 0.920 761 Q HN 0.445 nan 8.270 nan 0.000 0.416 762 L N 2.444 123.680 121.223 0.022 0.000 2.382 762 L HA 0.026 4.371 4.340 0.008 0.000 0.259 762 L C 0.752 177.634 176.870 0.018 0.000 1.291 762 L CA -0.291 54.561 54.840 0.021 0.000 1.176 762 L CB -0.375 41.694 42.059 0.016 0.000 1.373 762 L HN 0.424 nan 8.230 nan 0.000 0.426 763 N N 1.830 120.542 118.700 0.019 0.000 2.070 763 N HA 0.091 4.836 4.740 0.008 0.000 0.284 763 N C -0.205 175.316 175.510 0.018 0.000 1.046 763 N CA 0.570 53.630 53.050 0.017 0.000 0.730 763 N CB 1.339 39.836 38.487 0.016 0.000 1.826 763 N HN 0.103 nan 8.380 nan 0.000 0.704 764 L N 1.082 122.317 121.223 0.020 0.000 3.657 764 L HA 0.559 4.904 4.340 0.008 0.000 0.264 764 L C -0.215 176.668 176.870 0.022 0.000 0.988 764 L CA -0.850 54.002 54.840 0.020 0.000 1.245 764 L CB 0.341 42.410 42.059 0.017 0.000 1.965 764 L HN 0.332 nan 8.230 nan 0.000 0.626 765 R N 2.206 122.722 120.500 0.026 0.000 2.840 765 R HA 0.644 4.989 4.340 0.008 0.000 0.282 765 R C -1.439 174.877 176.300 0.026 0.000 1.133 765 R CA -0.568 55.551 56.100 0.031 0.000 1.208 765 R CB 0.637 30.961 30.300 0.039 0.000 1.160 765 R HN 0.791 nan 8.270 nan 0.000 0.576 766 P HA 0.024 nan 4.420 nan 0.000 0.317 766 P C -1.018 176.290 177.300 0.013 0.000 1.316 766 P CA -0.283 62.830 63.100 0.023 0.000 0.744 766 P CB 0.336 32.066 31.700 0.048 0.000 1.521 767 V N 0.075 119.990 119.914 0.002 0.000 2.320 767 V HA 0.198 4.323 4.120 0.008 0.000 0.257 767 V C -0.423 175.776 176.094 0.174 0.000 0.996 767 V CA -0.349 61.943 62.300 -0.014 0.000 0.928 767 V CB 0.145 31.813 31.823 -0.258 0.000 1.169 767 V HN 0.404 nan 8.190 nan 0.000 0.475 768 D N 1.664 122.188 120.400 0.207 0.000 2.253 768 D HA 0.365 5.010 4.640 0.008 0.000 0.249 768 D C 0.179 176.671 176.300 0.320 0.000 1.049 768 D CA -0.146 53.995 54.000 0.235 0.000 0.929 768 D CB 2.259 43.136 40.800 0.128 0.000 1.176 768 D HN 0.359 nan 8.370 nan 0.000 0.437 769 V N 1.346 121.305 119.914 0.075 0.000 2.585 769 V HA 0.247 4.372 4.120 0.008 0.000 0.296 769 V C -0.092 176.113 176.094 0.185 0.000 1.035 769 V CA -0.259 62.025 62.300 -0.026 0.000 1.084 769 V CB 1.144 32.667 31.823 -0.500 0.000 0.953 769 V HN 0.488 nan 8.190 nan 0.000 0.483 770 D N 6.397 127.054 120.400 0.428 0.000 2.392 770 D HA 0.433 5.078 4.640 0.008 0.000 0.228 770 D C -2.036 174.421 176.300 0.261 0.000 1.074 770 D CA -1.979 52.182 54.000 0.269 0.000 0.838 770 D CB 2.372 43.297 40.800 0.208 0.000 1.067 770 D HN 0.422 nan 8.370 nan 0.000 0.511 771 P HA -0.067 nan 4.420 nan 0.000 0.223 771 P C 0.950 178.301 177.300 0.085 0.000 1.151 771 P CA 0.606 63.760 63.100 0.090 0.000 0.787 771 P CB 0.526 32.245 31.700 0.031 0.000 0.788 772 E N -0.872 119.367 120.200 0.066 0.000 2.152 772 E HA -0.114 4.241 4.350 0.008 0.000 0.192 772 E C 0.928 177.538 176.600 0.017 0.000 0.983 772 E CA 0.901 57.324 56.400 0.038 0.000 0.818 772 E CB -0.894 28.821 29.700 0.025 0.000 0.758 772 E HN 0.106 nan 8.360 nan 0.000 0.467 773 C N 0.558 119.850 119.300 -0.012 0.000 2.578 773 C HA 0.339 4.805 4.460 0.008 0.000 0.285 773 C C 0.179 175.067 174.990 -0.169 0.000 1.297 773 C CA -0.687 58.230 59.018 -0.168 0.000 1.690 773 C CB -1.563 25.949 27.740 -0.381 0.000 1.773 773 C HN 0.318 nan 8.230 nan 0.000 0.594 774 L N 1.072 122.348 121.223 0.088 0.000 2.305 774 L HA 0.682 5.027 4.340 0.008 0.000 0.284 774 L C 0.092 177.083 176.870 0.201 0.000 1.013 774 L CA -0.230 54.757 54.840 0.246 0.000 0.819 774 L CB 0.533 42.788 42.059 0.327 0.000 1.227 774 L HN 0.077 nan 8.230 nan 0.000 0.417 775 R N 4.087 124.717 120.500 0.218 0.000 2.233 775 R HA 0.570 4.916 4.340 0.008 0.000 0.334 775 R C -1.786 174.716 176.300 0.336 0.000 1.037 775 R CA -0.226 55.996 56.100 0.203 0.000 0.920 775 R CB 0.307 30.683 30.300 0.126 0.000 1.137 775 R HN 0.842 nan 8.270 nan 0.000 0.492 776 W N 1.533 122.887 121.300 0.090 0.000 3.544 776 W HA 0.553 5.218 4.660 0.008 0.000 0.326 776 W C -0.342 176.220 176.519 0.072 0.000 1.137 776 W CA 0.106 57.514 57.345 0.104 0.000 1.252 776 W CB 1.571 31.115 29.460 0.141 0.000 1.302 776 W HN 0.941 nan 8.180 nan 0.000 0.467 777 T N 5.294 119.575 114.554 -0.456 0.000 2.795 777 T HA 0.668 5.023 4.350 0.008 0.000 0.282 777 T C -2.381 171.653 174.700 -1.112 0.000 0.980 777 T CA -1.899 59.889 62.100 -0.519 0.000 1.012 777 T CB 0.729 69.427 68.868 -0.282 0.000 0.936 777 T HN 0.161 nan 8.240 nan 0.000 0.457 778 P HA 0.406 nan 4.420 nan 0.000 0.272 778 P C 0.220 177.268 177.300 -0.420 0.000 1.254 778 P CA -0.227 62.389 63.100 -0.808 0.000 0.795 778 P CB 0.262 31.840 31.700 -0.204 0.000 1.022 779 V N 0.000 119.800 119.914 -0.190 0.000 2.409 779 V HA 0.000 4.125 4.120 0.008 0.000 0.244 779 V CA 0.000 62.254 62.300 -0.077 0.000 1.235 779 V CB 0.000 31.791 31.823 -0.053 0.000 1.184 779 V HN 0.000 nan 8.190 nan 0.000 0.556