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 1shy_1_A DATA FIRST_RESID 495 DATA SEQUENCE VVNGIPTRTN IGWMVSLRYR NKHIcGGSLI KESWVLTARQ cFPSRDLKDY DATA SEQUENCE EAWLGIHDVH GRGDEKCKQV LNVSQLVYGP EGSDLVLMKL ARPAVLDDFV DATA SEQUENCE STIDLPNYGS TIPEKTScSV YGWGYTGLIN YDGLLRVAHL YIMGNEKcSQ DATA SEQUENCE HHRGKVTLNE SEIcAGAEKI GSGPcEGDYG GPLVcEQHKM RMVLGVIVPG DATA SEQUENCE RGcAIPNRPG IFVRVAYYAK WIHKIILT 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 495 V HA 0.000 nan 4.120 nan 0.000 0.244 495 V C 0.000 176.019 176.094 -0.125 0.000 1.182 495 V CA 0.000 62.234 62.300 -0.109 0.000 1.235 495 V CB 0.000 31.753 31.823 -0.116 0.000 1.184 496 V N 4.749 124.622 119.914 -0.068 0.000 2.498 496 V HA 0.436 4.563 4.120 0.010 0.000 0.279 496 V C 0.809 176.871 176.094 -0.053 0.000 1.048 496 V CA -0.298 61.957 62.300 -0.076 0.000 0.967 496 V CB 1.212 33.031 31.823 -0.007 0.000 0.988 496 V HN 1.049 nan 8.190 nan 0.000 0.473 497 N N 3.060 121.723 118.700 -0.063 0.000 2.738 497 N HA -0.147 4.600 4.740 0.010 0.000 0.249 497 N C 0.086 175.573 175.510 -0.039 0.000 1.047 497 N CA 1.194 54.221 53.050 -0.038 0.000 0.707 497 N CB -0.642 37.837 38.487 -0.013 0.000 0.937 497 N HN 1.019 nan 8.380 nan 0.000 0.545 498 G N -0.728 108.035 108.800 -0.062 0.000 2.816 498 G HA2 0.832 4.798 3.960 0.010 0.000 0.288 498 G HA3 0.832 4.798 3.960 0.010 0.000 0.288 498 G C 0.118 174.988 174.900 -0.050 0.000 1.334 498 G CA -0.717 44.339 45.100 -0.074 0.000 0.978 498 G HN 0.302 nan 8.290 nan 0.000 0.493 499 I N -2.226 118.315 120.570 -0.048 0.000 2.863 499 I HA 0.671 4.847 4.170 0.010 0.000 0.311 499 I C -2.742 173.370 176.117 -0.008 0.000 1.026 499 I CA -2.916 58.378 61.300 -0.010 0.000 1.077 499 I CB 2.365 40.377 38.000 0.019 0.000 1.262 499 I HN 0.121 nan 8.210 nan 0.000 0.461 500 P HA 0.060 nan 4.420 nan 0.000 0.266 500 P C -0.464 176.879 177.300 0.073 0.000 1.195 500 P CA 0.119 63.241 63.100 0.037 0.000 0.768 500 P CB 0.356 32.071 31.700 0.026 0.000 0.838 501 T N 0.257 114.890 114.554 0.132 0.000 2.884 501 T HA 0.227 4.583 4.350 0.010 0.000 0.298 501 T C 1.312 176.132 174.700 0.200 0.000 0.998 501 T CA -0.553 61.638 62.100 0.152 0.000 1.124 501 T CB 0.708 69.652 68.868 0.127 0.000 0.931 501 T HN 0.255 nan 8.240 nan 0.000 0.531 502 R N 0.859 121.426 120.500 0.111 0.000 2.113 502 R HA -0.069 4.277 4.340 0.010 0.000 0.244 502 R C 1.317 177.674 176.300 0.095 0.000 1.142 502 R CA 1.953 58.111 56.100 0.098 0.000 0.953 502 R CB -0.330 30.007 30.300 0.061 0.000 0.860 502 R HN 0.847 nan 8.270 nan 0.000 0.438 503 T N -2.068 112.435 114.554 -0.086 0.000 2.654 503 T HA 0.233 4.589 4.350 0.010 0.000 0.289 503 T C -1.305 172.911 174.700 -0.806 0.000 1.062 503 T CA -0.755 61.156 62.100 -0.315 0.000 1.041 503 T CB 0.829 69.642 68.868 -0.092 0.000 1.417 503 T HN 0.396 nan 8.240 nan 0.000 0.510 504 N N 0.247 118.540 118.700 -0.678 0.000 2.347 504 N HA 0.524 5.270 4.740 0.010 0.000 0.253 504 N C -0.552 174.783 175.510 -0.291 0.000 1.274 504 N CA -0.664 52.096 53.050 -0.484 0.000 0.941 504 N CB 0.551 38.930 38.487 -0.179 0.000 1.200 504 N HN 0.476 nan 8.380 nan 0.000 0.514 505 I N -0.058 120.315 120.570 -0.329 0.000 2.499 505 I HA 0.227 4.403 4.170 0.010 0.000 0.288 505 I C 1.207 176.946 176.117 -0.630 0.000 1.048 505 I CA -0.729 60.207 61.300 -0.608 0.000 1.062 505 I CB 1.717 39.121 38.000 -0.993 0.000 1.238 505 I HN 0.989 nan 8.210 nan 0.000 0.426 506 G N 5.841 114.268 108.800 -0.621 0.000 2.422 506 G HA2 -0.153 3.813 3.960 0.010 0.000 0.218 506 G HA3 -0.153 3.813 3.960 0.010 0.000 0.218 506 G C 0.870 175.709 174.900 -0.102 0.000 1.140 506 G CA 0.383 45.346 45.100 -0.228 0.000 0.775 506 G HN 0.792 nan 8.290 nan 0.000 0.545 507 W N -0.850 120.442 121.300 -0.012 0.000 3.077 507 W HA 0.492 5.155 4.660 0.005 0.000 0.266 507 W C 0.353 176.898 176.519 0.043 0.000 1.300 507 W CA -0.857 56.494 57.345 0.009 0.000 1.586 507 W CB -0.736 28.707 29.460 -0.028 0.000 1.103 507 W HN -0.018 nan 8.180 nan 0.000 0.652 508 M N 1.558 121.101 119.600 -0.096 0.000 2.246 508 M HA 0.166 4.652 4.480 0.010 0.000 0.350 508 M C -0.421 176.020 176.300 0.234 0.000 1.406 508 M CA -0.456 54.866 55.300 0.036 0.000 1.089 508 M CB 0.670 33.175 32.600 -0.158 0.000 1.782 508 M HN -0.334 nan 8.290 nan 0.000 0.457 509 V N 2.833 122.935 119.914 0.313 0.000 2.588 509 V HA 0.432 4.559 4.120 0.010 0.000 0.304 509 V C -0.113 176.196 176.094 0.358 0.000 1.042 509 V CA -0.947 61.532 62.300 0.297 0.000 0.877 509 V CB 2.056 34.022 31.823 0.238 0.000 0.996 509 V HN 0.874 nan 8.190 nan 0.000 0.425 510 S N 5.924 121.758 115.700 0.222 0.000 2.438 510 S HA 0.557 5.033 4.470 0.010 0.000 0.293 510 S C -0.602 174.066 174.600 0.113 0.000 1.141 510 S CA -0.525 57.756 58.200 0.136 0.000 1.080 510 S CB 0.673 63.641 63.200 -0.387 0.000 0.978 510 S HN 0.683 nan 8.310 nan 0.000 0.479 511 L N 6.436 127.742 121.223 0.138 0.000 2.305 511 L HA 0.569 4.915 4.340 0.010 0.000 0.281 511 L C -0.327 176.546 176.870 0.004 0.000 1.085 511 L CA -0.384 54.502 54.840 0.076 0.000 0.813 511 L CB 0.629 42.695 42.059 0.011 0.000 1.157 511 L HN 0.789 nan 8.230 nan 0.000 0.436 512 R N 5.205 125.729 120.500 0.040 0.000 2.451 512 R HA 0.253 4.599 4.340 0.010 0.000 0.307 512 R C -1.355 175.010 176.300 0.108 0.000 0.965 512 R CA -0.783 55.301 56.100 -0.027 0.000 0.865 512 R CB 1.418 31.581 30.300 -0.229 0.000 1.174 512 R HN 0.454 nan 8.270 nan 0.000 0.455 513 Y N 2.794 123.045 120.300 -0.081 0.000 2.308 513 Y HA 0.199 4.755 4.550 0.010 0.000 0.329 513 Y C 0.708 176.492 175.900 -0.193 0.000 1.111 513 Y CA -0.522 57.433 58.100 -0.242 0.000 1.179 513 Y CB 0.962 39.268 38.460 -0.257 0.000 1.201 513 Y HN 0.689 nan 8.280 nan 0.000 0.483 514 R N 5.447 125.419 120.500 -0.880 0.000 3.184 514 R HA -0.405 3.942 4.340 0.010 0.000 0.242 514 R C 0.179 176.295 176.300 -0.308 0.000 0.907 514 R CA 1.036 56.741 56.100 -0.658 0.000 0.618 514 R CB -1.463 28.301 30.300 -0.893 0.000 1.016 514 R HN 1.036 nan 8.270 nan 0.000 0.469 515 N N -1.842 116.745 118.700 -0.188 0.000 2.886 515 N HA -0.210 4.536 4.740 0.010 0.000 0.204 515 N C 0.220 175.661 175.510 -0.115 0.000 0.998 515 N CA 2.377 55.368 53.050 -0.098 0.000 1.114 515 N CB -0.544 37.906 38.487 -0.061 0.000 0.964 515 N HN 0.695 nan 8.380 nan 0.000 0.581 516 K N 1.193 121.524 120.400 -0.115 0.000 2.095 516 K HA 0.418 4.744 4.320 0.010 0.000 0.252 516 K C -0.024 176.500 176.600 -0.127 0.000 0.977 516 K CA -0.656 55.571 56.287 -0.100 0.000 0.900 516 K CB 1.118 33.597 32.500 -0.034 0.000 1.060 516 K HN 0.230 nan 8.250 nan 0.000 0.449 517 H N 1.566 120.478 119.070 -0.265 0.000 2.652 517 H HA 0.174 4.736 4.556 0.010 0.000 0.349 517 H C 0.033 175.291 175.328 -0.117 0.000 1.099 517 H CA 0.028 55.921 56.048 -0.258 0.000 1.417 517 H CB 0.902 30.437 29.762 -0.378 0.000 1.457 517 H HN 0.738 nan 8.280 nan 0.000 0.568 518 I N 2.459 122.537 120.570 -0.820 0.000 4.730 518 I HA 0.233 4.409 4.170 0.010 0.000 0.332 518 I C -0.908 174.849 176.117 -0.601 0.000 1.299 518 I CA 0.265 61.234 61.300 -0.553 0.000 1.294 518 I CB 0.414 38.294 38.000 -0.198 0.000 1.317 518 I HN 0.633 nan 8.210 nan 0.000 0.457 519 c N -0.172 118.002 118.600 -0.711 0.000 3.289 519 c HA 0.579 5.155 4.570 0.010 0.000 0.354 519 c C 0.341 174.507 174.090 0.127 0.000 1.201 519 c CA -0.629 55.585 56.329 -0.192 0.000 1.199 519 c CB 0.914 43.327 42.510 -0.161 0.000 1.511 519 c HN 0.469 nan 8.230 nan 0.000 0.506 520 G N 0.460 109.396 108.800 0.227 0.000 2.511 520 G HA2 0.791 4.757 3.960 0.010 0.000 0.316 520 G HA3 0.791 4.757 3.960 0.010 0.000 0.316 520 G C -0.277 174.764 174.900 0.235 0.000 1.210 520 G CA 0.176 45.467 45.100 0.319 0.000 0.969 520 G HN 1.537 nan 8.290 nan 0.000 0.492 521 G N -1.128 107.829 108.800 0.261 0.000 2.733 521 G HA2 0.495 4.461 3.960 0.010 0.000 0.297 521 G HA3 0.495 4.461 3.960 0.010 0.000 0.297 521 G C -0.899 174.150 174.900 0.249 0.000 1.452 521 G CA -0.409 44.828 45.100 0.229 0.000 0.940 521 G HN 0.828 nan 8.290 nan 0.000 0.547 522 S N 0.788 116.629 115.700 0.235 0.000 2.442 522 S HA 0.472 4.948 4.470 0.010 0.000 0.297 522 S C -0.185 174.549 174.600 0.223 0.000 1.131 522 S CA -0.646 57.708 58.200 0.257 0.000 1.092 522 S CB 1.780 65.101 63.200 0.203 0.000 0.998 522 S HN 0.832 nan 8.310 nan 0.000 0.478 523 L N 4.992 126.366 121.223 0.251 0.000 2.325 523 L HA 0.408 4.755 4.340 0.010 0.000 0.284 523 L C 0.416 177.390 176.870 0.173 0.000 1.089 523 L CA 0.097 55.063 54.840 0.209 0.000 0.836 523 L CB -0.194 41.988 42.059 0.205 0.000 1.184 523 L HN 0.807 nan 8.230 nan 0.000 0.444 524 I N 0.842 121.501 120.570 0.149 0.000 3.939 524 I HA 0.407 4.583 4.170 0.010 0.000 0.313 524 I C 0.556 176.727 176.117 0.091 0.000 1.274 524 I CA -0.019 61.332 61.300 0.084 0.000 1.301 524 I CB -0.038 37.977 38.000 0.025 0.000 1.105 524 I HN 0.444 nan 8.210 nan 0.000 0.427 525 K N 0.639 121.137 120.400 0.162 0.000 2.555 525 K HA 0.284 4.610 4.320 0.010 0.000 0.279 525 K C -0.158 176.546 176.600 0.173 0.000 0.986 525 K CA -0.621 55.766 56.287 0.167 0.000 0.880 525 K CB 2.437 35.054 32.500 0.194 0.000 1.474 525 K HN -0.214 nan 8.250 nan 0.000 0.433 526 E N 0.047 120.322 120.200 0.125 0.000 2.253 526 E HA -0.179 4.178 4.350 0.010 0.000 0.202 526 E C 0.675 177.291 176.600 0.026 0.000 1.014 526 E CA 1.691 58.136 56.400 0.075 0.000 0.823 526 E CB 0.037 29.771 29.700 0.057 0.000 0.736 526 E HN 0.271 nan 8.360 nan 0.000 0.478 527 S N -1.552 114.145 115.700 -0.004 0.000 2.730 527 S HA 0.208 4.684 4.470 0.010 0.000 0.244 527 S C -1.134 173.153 174.600 -0.521 0.000 1.022 527 S CA -0.455 57.590 58.200 -0.258 0.000 1.014 527 S CB 0.239 63.225 63.200 -0.356 0.000 0.963 527 S HN 0.215 nan 8.310 nan 0.000 0.540 528 W N 0.945 122.253 121.300 0.012 0.000 2.830 528 W HA 0.537 5.203 4.660 0.010 0.000 0.335 528 W C -1.164 175.372 176.519 0.028 0.000 1.043 528 W CA -0.672 56.674 57.345 0.001 0.000 1.239 528 W CB 1.237 30.674 29.460 -0.039 0.000 1.378 528 W HN -0.265 nan 8.180 nan 0.000 0.456 529 V N 5.218 125.300 119.914 0.280 0.000 2.370 529 V HA 0.308 4.434 4.120 0.010 0.000 0.283 529 V C -0.243 175.993 176.094 0.237 0.000 1.023 529 V CA -0.977 61.461 62.300 0.229 0.000 0.857 529 V CB 1.101 33.038 31.823 0.189 0.000 0.985 529 V HN 0.409 nan 8.190 nan 0.000 0.443 530 L N 5.479 126.819 121.223 0.195 0.000 2.319 530 L HA 0.713 5.059 4.340 0.010 0.000 0.280 530 L C 0.160 177.136 176.870 0.178 0.000 1.099 530 L CA 1.376 56.317 54.840 0.167 0.000 0.828 530 L CB 1.313 43.445 42.059 0.121 0.000 1.150 530 L HN 0.868 nan 8.230 nan 0.000 0.442 531 T N 3.236 117.897 114.554 0.179 0.000 2.671 531 T HA 0.808 5.164 4.350 0.010 0.000 0.300 531 T C -1.182 173.604 174.700 0.143 0.000 1.238 531 T CA -0.080 62.120 62.100 0.167 0.000 1.020 531 T CB 1.022 69.991 68.868 0.168 0.000 1.503 531 T HN 0.895 nan 8.240 nan 0.000 0.497 532 A N 0.738 123.623 122.820 0.109 0.000 2.282 532 A HA 0.645 4.972 4.320 0.010 0.000 0.319 532 A C 1.323 178.956 177.584 0.082 0.000 1.121 532 A CA -0.244 51.839 52.037 0.077 0.000 0.836 532 A CB 0.754 19.790 19.000 0.060 0.000 1.146 532 A HN 0.956 nan 8.150 nan 0.000 0.494 533 R N -0.150 120.394 120.500 0.074 0.000 2.093 533 R HA -0.081 4.265 4.340 0.010 0.000 0.224 533 R C 0.519 176.910 176.300 0.152 0.000 1.101 533 R CA 1.415 57.603 56.100 0.148 0.000 0.979 533 R CB -0.368 30.021 30.300 0.147 0.000 0.877 533 R HN 0.656 nan 8.270 nan 0.000 0.441 534 Q N 0.432 120.256 119.800 0.040 0.000 2.615 534 Q HA -0.046 4.300 4.340 0.010 0.000 0.220 534 Q C 0.829 176.803 176.000 -0.042 0.000 0.981 534 Q CA 0.844 56.646 55.803 -0.002 0.000 0.939 534 Q CB -0.331 28.356 28.738 -0.084 0.000 0.982 534 Q HN 0.389 nan 8.270 nan 0.000 0.550 535 c N -0.715 117.784 118.600 -0.168 0.000 2.906 535 c HA 0.251 4.827 4.570 0.010 0.000 0.274 535 c C -0.227 173.437 174.090 -0.710 0.000 1.257 535 c CA -0.467 55.567 56.329 -0.491 0.000 1.695 535 c CB -0.666 41.396 42.510 -0.748 0.000 1.958 535 c HN 0.252 nan 8.230 nan 0.000 0.619 536 F N 1.082 121.051 119.950 0.033 0.000 2.564 536 F HA 0.349 4.882 4.527 0.010 0.000 0.368 536 F C -1.669 174.178 175.800 0.077 0.000 1.127 536 F CA -1.818 56.248 58.000 0.109 0.000 1.170 536 F CB 0.263 39.263 39.000 0.000 0.000 1.397 536 F HN -0.031 nan 8.300 nan 0.000 0.493 537 P HA -0.038 nan 4.420 nan 0.000 0.216 537 P C 0.624 177.923 177.300 -0.003 0.000 1.153 537 P CA 0.872 63.889 63.100 -0.138 0.000 0.844 537 P CB 0.345 31.718 31.700 -0.545 0.000 0.787 538 S N -1.097 114.644 115.700 0.068 0.000 2.632 538 S HA 0.220 4.696 4.470 0.010 0.000 0.267 538 S C 1.214 176.024 174.600 0.349 0.000 1.276 538 S CA -0.422 57.926 58.200 0.246 0.000 0.998 538 S CB 0.727 64.130 63.200 0.338 0.000 0.953 538 S HN -0.169 nan 8.310 nan 0.000 0.547 539 R N 1.155 121.805 120.500 0.251 0.000 2.206 539 R HA 0.216 4.562 4.340 0.010 0.000 0.198 539 R C -0.344 176.096 176.300 0.233 0.000 0.986 539 R CA 0.114 56.343 56.100 0.213 0.000 1.029 539 R CB -0.338 30.034 30.300 0.120 0.000 0.966 539 R HN 0.617 nan 8.270 nan 0.000 0.487 540 D N 0.649 121.193 120.400 0.239 0.000 2.346 540 D HA -0.021 4.625 4.640 0.010 0.000 0.260 540 D C 0.848 177.338 176.300 0.318 0.000 1.252 540 D CA 0.177 54.302 54.000 0.208 0.000 0.895 540 D CB 0.546 41.433 40.800 0.145 0.000 1.097 540 D HN 0.095 nan 8.370 nan 0.000 0.489 541 L N 3.314 124.703 121.223 0.277 0.000 2.610 541 L HA -0.003 4.344 4.340 0.010 0.000 0.232 541 L C 2.102 179.156 176.870 0.307 0.000 1.149 541 L CA 0.171 55.227 54.840 0.361 0.000 0.872 541 L CB -0.224 41.936 42.059 0.168 0.000 0.992 541 L HN 0.363 nan 8.230 nan 0.000 0.447 542 K N 0.573 121.091 120.400 0.196 0.000 2.032 542 K HA -0.176 4.151 4.320 0.010 0.000 0.209 542 K C 1.571 178.234 176.600 0.104 0.000 1.048 542 K CA 1.558 57.920 56.287 0.124 0.000 0.927 542 K CB 0.024 32.568 32.500 0.073 0.000 0.712 542 K HN 0.232 nan 8.250 nan 0.000 0.441 543 D N -0.735 119.701 120.400 0.060 0.000 2.309 543 D HA -0.110 4.536 4.640 0.010 0.000 0.212 543 D C 0.077 176.269 176.300 -0.180 0.000 0.968 543 D CA 1.058 54.967 54.000 -0.151 0.000 0.882 543 D CB 0.059 40.686 40.800 -0.289 0.000 0.918 543 D HN 0.204 nan 8.370 nan 0.000 0.503 544 Y N 0.041 120.432 120.300 0.151 0.000 2.545 544 Y HA 0.488 5.044 4.550 0.010 0.000 0.324 544 Y C 0.559 176.542 175.900 0.137 0.000 1.220 544 Y CA -0.925 57.277 58.100 0.170 0.000 1.290 544 Y CB 1.318 39.927 38.460 0.247 0.000 1.355 544 Y HN -0.326 nan 8.280 nan 0.000 0.516 545 E N 0.097 120.502 120.200 0.343 0.000 2.422 545 E HA 0.632 4.988 4.350 0.010 0.000 0.289 545 E C -2.039 174.747 176.600 0.310 0.000 0.985 545 E CA -0.656 55.919 56.400 0.291 0.000 0.812 545 E CB 1.216 31.102 29.700 0.310 0.000 1.226 545 E HN 0.730 nan 8.360 nan 0.000 0.419 546 A N 3.750 126.759 122.820 0.315 0.000 2.285 546 A HA 0.571 4.897 4.320 0.010 0.000 0.310 546 A C -1.649 176.181 177.584 0.410 0.000 1.266 546 A CA -0.532 51.684 52.037 0.299 0.000 0.832 546 A CB 0.305 19.424 19.000 0.197 0.000 1.163 546 A HN 0.459 nan 8.150 nan 0.000 0.499 547 W N 2.679 123.989 121.300 0.017 0.000 2.351 547 W HA 0.609 5.275 4.660 0.009 0.000 0.311 547 W C -0.268 176.250 176.519 -0.001 0.000 1.168 547 W CA -0.757 56.577 57.345 -0.019 0.000 1.200 547 W CB 0.863 30.272 29.460 -0.084 0.000 1.221 547 W HN 0.364 nan 8.180 nan 0.000 0.519 548 L N 2.077 123.413 121.223 0.189 0.000 2.323 548 L HA 0.531 4.877 4.340 0.010 0.000 0.265 548 L C 1.045 177.982 176.870 0.112 0.000 1.012 548 L CA -0.880 54.047 54.840 0.146 0.000 0.820 548 L CB 1.411 43.536 42.059 0.110 0.000 1.334 548 L HN 0.732 nan 8.230 nan 0.000 0.427 549 G N 2.481 111.356 108.800 0.126 0.000 2.371 549 G HA2 -0.256 3.710 3.960 0.010 0.000 0.299 549 G HA3 -0.256 3.710 3.960 0.010 0.000 0.299 549 G C -0.224 174.723 174.900 0.078 0.000 1.014 549 G CA 0.945 46.115 45.100 0.117 0.000 1.097 549 G HN 0.659 nan 8.290 nan 0.000 0.512 550 I N -4.738 115.919 120.570 0.144 0.000 3.023 550 I HA 0.809 4.985 4.170 0.010 0.000 0.312 550 I C 0.739 177.056 176.117 0.333 0.000 1.056 550 I CA -1.287 60.108 61.300 0.159 0.000 1.033 550 I CB 1.921 39.987 38.000 0.110 0.000 1.233 550 I HN 0.067 nan 8.210 nan 0.000 0.462 551 H N 0.039 119.225 119.070 0.193 0.000 2.573 551 H HA 0.235 4.797 4.556 0.010 0.000 0.236 551 H C -0.353 175.186 175.328 0.351 0.000 0.907 551 H CA -0.229 55.979 56.048 0.267 0.000 1.058 551 H CB 0.947 30.774 29.762 0.108 0.000 1.417 551 H HN 0.821 nan 8.280 nan 0.000 0.425 552 D N 1.052 121.569 120.400 0.195 0.000 2.316 552 D HA 0.035 4.681 4.640 0.010 0.000 0.245 552 D C 1.373 177.565 176.300 -0.180 0.000 1.171 552 D CA -0.052 53.966 54.000 0.029 0.000 0.856 552 D CB 1.774 42.565 40.800 -0.015 0.000 1.090 552 D HN 0.093 nan 8.370 nan 0.000 0.476 553 V N 4.235 123.866 119.914 -0.472 0.000 2.418 553 V HA -0.314 3.812 4.120 0.010 0.000 0.258 553 V C 0.959 176.594 176.094 -0.765 0.000 1.088 553 V CA 2.154 63.805 62.300 -1.081 0.000 1.091 553 V CB -0.630 30.667 31.823 -0.878 0.000 0.669 553 V HN 0.728 nan 8.190 nan 0.000 0.461 554 H N -1.032 117.881 119.070 -0.262 0.000 2.529 554 H HA 0.411 4.973 4.556 0.010 0.000 0.277 554 H C 1.517 176.899 175.328 0.089 0.000 1.004 554 H CA 0.518 56.493 56.048 -0.121 0.000 1.167 554 H CB 0.311 30.024 29.762 -0.082 0.000 1.445 554 H HN 0.530 nan 8.280 nan 0.000 0.554 555 G N 1.167 110.067 108.800 0.166 0.000 2.155 555 G HA2 -0.388 3.579 3.960 0.010 0.000 0.257 555 G HA3 -0.388 3.579 3.960 0.010 0.000 0.257 555 G C 1.360 176.311 174.900 0.084 0.000 0.983 555 G CA 0.592 45.804 45.100 0.187 0.000 0.676 555 G HN 0.427 nan 8.290 nan 0.000 0.528 556 R N -0.067 120.473 120.500 0.066 0.000 2.083 556 R HA -0.044 4.302 4.340 0.010 0.000 0.237 556 R C 2.960 179.259 176.300 -0.002 0.000 1.137 556 R CA 1.711 57.826 56.100 0.025 0.000 0.951 556 R CB -0.533 29.773 30.300 0.010 0.000 0.851 556 R HN 0.432 nan 8.270 nan 0.000 0.434 557 G N 1.206 110.004 108.800 -0.003 0.000 2.448 557 G HA2 -0.144 3.822 3.960 0.010 0.000 0.218 557 G HA3 -0.144 3.822 3.960 0.010 0.000 0.218 557 G C 0.152 175.031 174.900 -0.035 0.000 1.135 557 G CA 0.528 45.621 45.100 -0.011 0.000 0.784 557 G HN 0.348 nan 8.290 nan 0.000 0.543 558 D N 1.018 121.395 120.400 -0.039 0.000 2.551 558 D HA 0.135 4.781 4.640 0.010 0.000 0.294 558 D C 0.511 176.743 176.300 -0.114 0.000 1.201 558 D CA -0.222 53.721 54.000 -0.096 0.000 0.941 558 D CB 0.735 41.484 40.800 -0.084 0.000 0.995 558 D HN 0.330 nan 8.370 nan 0.000 0.502 559 E N 0.820 120.954 120.200 -0.109 0.000 2.122 559 E HA -0.096 4.260 4.350 0.010 0.000 0.190 559 E C 1.311 177.837 176.600 -0.123 0.000 0.977 559 E CA 0.280 56.615 56.400 -0.108 0.000 0.820 559 E CB 0.224 29.876 29.700 -0.080 0.000 0.770 559 E HN 0.221 nan 8.360 nan 0.000 0.462 560 K N 0.526 120.842 120.400 -0.140 0.000 2.525 560 K HA 0.030 4.356 4.320 0.010 0.000 0.192 560 K C 1.107 177.590 176.600 -0.195 0.000 1.029 560 K CA 0.615 56.822 56.287 -0.134 0.000 1.029 560 K CB 0.014 32.451 32.500 -0.105 0.000 0.814 560 K HN 0.265 nan 8.250 nan 0.000 0.503 561 C N -1.884 117.256 119.300 -0.268 0.000 3.054 561 C HA 0.226 4.692 4.460 0.010 0.000 0.527 561 C C 0.728 175.650 174.990 -0.113 0.000 1.347 561 C CA -0.901 57.953 59.018 -0.274 0.000 2.453 561 C CB -0.492 26.816 27.740 -0.720 0.000 3.406 561 C HN 0.162 nan 8.230 nan 0.000 0.562 562 K N 2.459 122.778 120.400 -0.134 0.000 2.569 562 K HA -0.003 4.323 4.320 0.010 0.000 0.280 562 K C -0.512 176.008 176.600 -0.133 0.000 0.984 562 K CA 1.301 57.508 56.287 -0.133 0.000 1.064 562 K CB 0.162 32.531 32.500 -0.218 0.000 0.866 562 K HN 0.572 nan 8.250 nan 0.000 0.492 563 Q N 2.931 122.661 119.800 -0.116 0.000 2.275 563 Q HA 0.251 4.597 4.340 0.010 0.000 0.266 563 Q C -1.353 174.559 176.000 -0.145 0.000 1.002 563 Q CA -0.877 54.864 55.803 -0.104 0.000 0.761 563 Q CB 2.114 30.839 28.738 -0.022 0.000 1.255 563 Q HN 0.522 nan 8.270 nan 0.000 0.446 564 V N 1.764 121.541 119.914 -0.229 0.000 2.394 564 V HA 0.691 4.817 4.120 0.010 0.000 0.282 564 V C -0.803 175.255 176.094 -0.061 0.000 1.031 564 V CA -0.529 61.639 62.300 -0.221 0.000 0.881 564 V CB 0.904 32.431 31.823 -0.492 0.000 0.982 564 V HN 0.625 nan 8.190 nan 0.000 0.451 565 L N 4.609 125.852 121.223 0.034 0.000 2.365 565 L HA 0.591 4.937 4.340 0.010 0.000 0.273 565 L C 0.086 177.002 176.870 0.076 0.000 1.000 565 L CA -0.723 54.139 54.840 0.037 0.000 0.819 565 L CB 2.063 44.139 42.059 0.028 0.000 1.284 565 L HN 0.649 nan 8.230 nan 0.000 0.418 566 N N 0.892 119.625 118.700 0.054 0.000 2.444 566 N HA 0.232 4.978 4.740 0.010 0.000 0.255 566 N C -0.678 174.865 175.510 0.056 0.000 1.255 566 N CA -0.245 52.850 53.050 0.074 0.000 0.933 566 N CB 2.013 40.532 38.487 0.053 0.000 1.143 566 N HN 0.166 nan 8.380 nan 0.000 0.453 567 V N 1.358 121.320 119.914 0.081 0.000 2.407 567 V HA 0.089 4.215 4.120 0.010 0.000 0.278 567 V C 1.391 177.485 176.094 0.000 0.000 1.037 567 V CA -0.167 62.153 62.300 0.033 0.000 0.900 567 V CB 1.285 33.143 31.823 0.058 0.000 0.983 567 V HN 0.863 nan 8.190 nan 0.000 0.459 568 S N 3.810 119.475 115.700 -0.059 0.000 2.483 568 S HA 0.263 4.739 4.470 0.010 0.000 0.221 568 S C 0.443 175.007 174.600 -0.060 0.000 1.030 568 S CA -0.055 58.110 58.200 -0.058 0.000 0.925 568 S CB 0.287 63.434 63.200 -0.089 0.000 0.795 568 S HN 0.735 nan 8.310 nan 0.000 0.511 569 Q N -0.290 119.455 119.800 -0.091 0.000 2.391 569 Q HA 0.602 4.948 4.340 0.010 0.000 0.279 569 Q C -2.385 173.574 176.000 -0.068 0.000 1.028 569 Q CA -0.662 55.110 55.803 -0.052 0.000 0.836 569 Q CB 2.157 30.885 28.738 -0.018 0.000 1.414 569 Q HN 0.239 nan 8.270 nan 0.000 0.397 570 L N 1.793 122.980 121.223 -0.059 0.000 2.325 570 L HA 0.556 4.902 4.340 0.010 0.000 0.281 570 L C -1.234 175.665 176.870 0.049 0.000 1.004 570 L CA -0.483 54.269 54.840 -0.146 0.000 0.823 570 L CB 2.092 43.952 42.059 -0.332 0.000 1.236 570 L HN 0.407 nan 8.230 nan 0.000 0.415 571 V N 4.513 124.486 119.914 0.098 0.000 2.349 571 V HA 0.351 4.477 4.120 0.010 0.000 0.284 571 V C -0.648 175.603 176.094 0.262 0.000 1.014 571 V CA -0.845 61.597 62.300 0.236 0.000 0.826 571 V CB 0.804 32.776 31.823 0.248 0.000 1.009 571 V HN 0.414 nan 8.190 nan 0.000 0.431 572 Y N 2.669 123.028 120.300 0.098 0.000 2.359 572 Y HA 0.524 5.081 4.550 0.011 0.000 0.330 572 Y C 1.252 177.097 175.900 -0.091 0.000 1.143 572 Y CA 0.561 58.669 58.100 0.013 0.000 1.318 572 Y CB 0.855 39.282 38.460 -0.056 0.000 1.234 572 Y HN 0.699 nan 8.280 nan 0.000 0.522 573 G N 3.117 111.726 108.800 -0.319 0.000 2.580 573 G HA2 0.397 4.363 3.960 0.010 0.000 0.278 573 G HA3 0.397 4.363 3.960 0.010 0.000 0.278 573 G C -2.566 171.872 174.900 -0.770 0.000 1.212 573 G CA -1.600 42.734 45.100 -1.276 0.000 0.939 573 G HN 0.388 nan 8.290 nan 0.000 0.513 574 P HA -0.090 nan 4.420 nan 0.000 0.269 574 P C 1.073 178.236 177.300 -0.227 0.000 1.185 574 P CA 0.157 63.014 63.100 -0.404 0.000 0.769 574 P CB 0.594 32.140 31.700 -0.256 0.000 0.809 575 E N 1.696 121.829 120.200 -0.112 0.000 2.086 575 E HA -0.244 4.112 4.350 0.010 0.000 0.200 575 E C 2.066 178.644 176.600 -0.037 0.000 1.012 575 E CA 2.217 58.579 56.400 -0.063 0.000 0.812 575 E CB -0.690 28.989 29.700 -0.035 0.000 0.743 575 E HN 0.687 nan 8.360 nan 0.000 0.453 576 G N 1.047 109.854 108.800 0.011 0.000 2.491 576 G HA2 -0.283 3.683 3.960 0.010 0.000 0.218 576 G HA3 -0.283 3.683 3.960 0.010 0.000 0.218 576 G C 0.996 175.909 174.900 0.021 0.000 1.180 576 G CA 1.195 46.324 45.100 0.048 0.000 0.774 576 G HN 0.463 nan 8.290 nan 0.000 0.562 577 S N 0.146 115.823 115.700 -0.038 0.000 2.589 577 S HA 0.199 4.675 4.470 0.010 0.000 0.265 577 S C 0.129 174.656 174.600 -0.122 0.000 1.342 577 S CA 0.015 58.128 58.200 -0.145 0.000 1.005 577 S CB 1.242 63.999 63.200 -0.738 0.000 0.909 577 S HN 0.256 nan 8.310 nan 0.000 0.555 578 D N 0.624 120.975 120.400 -0.082 0.000 2.463 578 D HA 0.264 4.910 4.640 0.010 0.000 0.224 578 D C -0.112 176.159 176.300 -0.048 0.000 1.174 578 D CA -0.029 53.944 54.000 -0.044 0.000 0.829 578 D CB 0.104 40.888 40.800 -0.027 0.000 0.993 578 D HN 0.428 nan 8.370 nan 0.000 0.497 579 L N 1.230 122.370 121.223 -0.138 0.000 2.397 579 L HA 0.327 4.673 4.340 0.010 0.000 0.271 579 L C 0.180 177.015 176.870 -0.058 0.000 1.148 579 L CA -0.268 54.523 54.840 -0.082 0.000 0.825 579 L CB 1.629 43.590 42.059 -0.163 0.000 1.117 579 L HN -0.169 nan 8.230 nan 0.000 0.456 580 V N 5.128 125.063 119.914 0.035 0.000 2.851 580 V HA 0.439 4.566 4.120 0.010 0.000 0.307 580 V C -0.979 175.190 176.094 0.125 0.000 1.129 580 V CA -0.579 61.715 62.300 -0.010 0.000 0.932 580 V CB 2.206 33.790 31.823 -0.399 0.000 1.024 580 V HN 0.579 nan 8.190 nan 0.000 0.426 581 L N 6.412 127.746 121.223 0.184 0.000 2.264 581 L HA 0.567 4.913 4.340 0.010 0.000 0.289 581 L C 0.051 177.103 176.870 0.303 0.000 1.044 581 L CA -0.227 54.737 54.840 0.206 0.000 0.807 581 L CB 1.556 43.597 42.059 -0.029 0.000 1.192 581 L HN 0.714 nan 8.230 nan 0.000 0.425 582 M N 4.593 124.381 119.600 0.312 0.000 2.113 582 M HA 0.260 4.746 4.480 0.010 0.000 0.352 582 M C -0.395 175.917 176.300 0.021 0.000 1.170 582 M CA -0.371 55.021 55.300 0.154 0.000 1.053 582 M CB 0.728 33.415 32.600 0.145 0.000 1.601 582 M HN 0.345 nan 8.290 nan 0.000 0.459 583 K N 5.185 125.394 120.400 -0.318 0.000 2.227 583 K HA 0.390 4.716 4.320 0.010 0.000 0.280 583 K C -1.433 174.922 176.600 -0.409 0.000 1.041 583 K CA -0.522 55.255 56.287 -0.849 0.000 0.905 583 K CB 0.559 32.487 32.500 -0.952 0.000 1.068 583 K HN 0.601 nan 8.250 nan 0.000 0.470 584 L N 1.152 122.153 121.223 -0.370 0.000 2.325 584 L HA 0.468 4.814 4.340 0.010 0.000 0.279 584 L C 0.543 177.311 176.870 -0.170 0.000 1.054 584 L CA -0.593 54.139 54.840 -0.181 0.000 0.804 584 L CB 0.938 42.941 42.059 -0.093 0.000 1.200 584 L HN 0.466 nan 8.230 nan 0.000 0.436 585 A N 3.480 126.243 122.820 -0.096 0.000 3.026 585 A HA 0.539 4.865 4.320 0.010 0.000 0.272 585 A C 0.493 178.040 177.584 -0.061 0.000 1.782 585 A CA 0.075 52.066 52.037 -0.076 0.000 1.451 585 A CB -1.004 17.973 19.000 -0.039 0.000 1.081 585 A HN 0.868 nan 8.150 nan 0.000 0.611 586 R N -0.135 120.318 120.500 -0.079 0.000 8.589 586 R HA -0.052 4.294 4.340 0.010 0.000 0.243 586 R C -3.551 172.711 176.300 -0.064 0.000 0.824 586 R CA -0.665 55.401 56.100 -0.057 0.000 2.080 586 R CB -1.182 29.097 30.300 -0.036 0.000 1.131 586 R HN 0.265 nan 8.270 nan 0.000 1.018 587 P HA 0.153 nan 4.420 nan 0.000 0.269 587 P C -0.519 176.772 177.300 -0.015 0.000 1.209 587 P CA 0.339 63.416 63.100 -0.040 0.000 0.776 587 P CB 0.863 32.552 31.700 -0.018 0.000 0.876 588 A N 2.705 125.526 122.820 0.002 0.000 2.483 588 A HA 0.216 4.542 4.320 0.010 0.000 0.238 588 A C -0.042 177.558 177.584 0.027 0.000 1.070 588 A CA -0.033 52.017 52.037 0.023 0.000 0.770 588 A CB -0.086 18.943 19.000 0.048 0.000 1.008 588 A HN 0.401 nan 8.150 nan 0.000 0.497 589 V N 3.430 123.362 119.914 0.029 0.000 2.394 589 V HA 0.252 4.378 4.120 0.010 0.000 0.282 589 V C -0.064 176.056 176.094 0.042 0.000 1.031 589 V CA -0.251 62.066 62.300 0.029 0.000 0.881 589 V CB 1.177 33.013 31.823 0.022 0.000 0.982 589 V HN 0.661 nan 8.190 nan 0.000 0.451 590 L N 6.287 127.533 121.223 0.039 0.000 2.302 590 L HA 0.379 4.725 4.340 0.010 0.000 0.285 590 L C 0.266 177.151 176.870 0.024 0.000 1.090 590 L CA -0.668 54.197 54.840 0.042 0.000 0.866 590 L CB 0.082 42.167 42.059 0.043 0.000 1.244 590 L HN 0.697 nan 8.230 nan 0.000 0.435 591 D N 0.317 120.735 120.400 0.030 0.000 2.360 591 D HA 0.073 4.719 4.640 0.010 0.000 0.289 591 D C 0.431 176.673 176.300 -0.096 0.000 1.183 591 D CA -0.360 53.630 54.000 -0.017 0.000 1.082 591 D CB 0.434 41.253 40.800 0.032 0.000 1.146 591 D HN 0.192 nan 8.370 nan 0.000 0.545 592 D N -1.725 118.506 120.400 -0.281 0.000 2.249 592 D HA 0.059 4.705 4.640 0.010 0.000 0.205 592 D C 1.553 177.592 176.300 -0.436 0.000 0.962 592 D CA 0.530 54.278 54.000 -0.419 0.000 0.860 592 D CB -0.247 40.176 40.800 -0.629 0.000 0.955 592 D HN 0.267 nan 8.370 nan 0.000 0.505 593 F N 0.194 120.137 119.950 -0.010 0.000 2.512 593 F HA 0.096 4.629 4.527 0.010 0.000 0.296 593 F C 0.817 176.606 175.800 -0.019 0.000 1.110 593 F CA 0.115 58.100 58.000 -0.025 0.000 1.446 593 F CB 0.389 39.379 39.000 -0.017 0.000 1.092 593 F HN -0.280 nan 8.300 nan 0.000 0.554 594 V N 0.871 120.868 119.914 0.138 0.000 2.378 594 V HA 0.435 4.562 4.120 0.010 0.000 0.288 594 V C -0.260 175.887 176.094 0.087 0.000 1.016 594 V CA -0.708 61.657 62.300 0.107 0.000 0.840 594 V CB 1.348 33.238 31.823 0.111 0.000 0.994 594 V HN 0.157 nan 8.190 nan 0.000 0.431 595 S N 2.820 118.591 115.700 0.119 0.000 2.599 595 S HA 0.774 5.250 4.470 0.010 0.000 0.287 595 S C -0.270 174.469 174.600 0.231 0.000 1.105 595 S CA -0.363 57.932 58.200 0.159 0.000 0.899 595 S CB 2.213 65.521 63.200 0.180 0.000 1.100 595 S HN 0.885 nan 8.310 nan 0.000 0.482 596 T N 0.162 114.822 114.554 0.176 0.000 2.922 596 T HA 0.622 4.979 4.350 0.010 0.000 0.285 596 T C 0.032 174.793 174.700 0.101 0.000 1.005 596 T CA -0.745 61.449 62.100 0.157 0.000 1.061 596 T CB 0.554 69.480 68.868 0.097 0.000 1.007 596 T HN 0.784 nan 8.240 nan 0.000 0.502 597 I N 1.223 121.787 120.570 -0.010 0.000 2.577 597 I HA 0.388 4.564 4.170 0.010 0.000 0.300 597 I C -0.015 176.004 176.117 -0.163 0.000 0.990 597 I CA -0.554 60.574 61.300 -0.287 0.000 1.283 597 I CB 1.065 38.686 38.000 -0.630 0.000 1.411 597 I HN 0.685 nan 8.210 nan 0.000 0.515 598 D N 5.029 125.319 120.400 -0.183 0.000 2.414 598 D HA 0.491 5.138 4.640 0.010 0.000 0.251 598 D C -0.651 175.593 176.300 -0.094 0.000 1.252 598 D CA 0.199 54.142 54.000 -0.096 0.000 0.999 598 D CB 0.748 41.502 40.800 -0.076 0.000 1.093 598 D HN 0.320 nan 8.370 nan 0.000 0.515 599 L N 0.162 121.364 121.223 -0.034 0.000 2.376 599 L HA 0.444 4.790 4.340 0.010 0.000 0.258 599 L C -2.315 174.575 176.870 0.033 0.000 1.013 599 L CA -1.838 52.993 54.840 -0.016 0.000 0.822 599 L CB 2.334 44.378 42.059 -0.024 0.000 1.388 599 L HN 0.226 nan 8.230 nan 0.000 0.413 600 P HA 0.205 nan 4.420 nan 0.000 0.274 600 P C -1.260 176.116 177.300 0.127 0.000 1.256 600 P CA -0.552 62.583 63.100 0.058 0.000 0.795 600 P CB 0.463 32.187 31.700 0.041 0.000 1.038 601 N N -0.367 118.399 118.700 0.110 0.000 2.513 601 N HA 0.049 4.795 4.740 0.010 0.000 0.274 601 N C 0.749 176.344 175.510 0.143 0.000 1.189 601 N CA -0.252 52.872 53.050 0.123 0.000 0.975 601 N CB -0.099 38.438 38.487 0.084 0.000 1.157 601 N HN 0.425 nan 8.380 nan 0.000 0.465 602 Y N 1.439 121.767 120.300 0.046 0.000 2.002 602 Y HA -0.208 4.348 4.550 0.011 0.000 0.268 602 Y C 1.924 177.835 175.900 0.019 0.000 1.177 602 Y CA 2.431 60.552 58.100 0.034 0.000 1.111 602 Y CB -0.845 37.622 38.460 0.011 0.000 0.952 602 Y HN 0.584 nan 8.280 nan 0.000 0.491 603 G N -0.115 108.455 108.800 -0.383 0.000 2.572 603 G HA2 -0.046 3.920 3.960 0.010 0.000 0.216 603 G HA3 -0.046 3.920 3.960 0.010 0.000 0.216 603 G C 0.675 175.448 174.900 -0.213 0.000 1.133 603 G CA 0.508 45.321 45.100 -0.478 0.000 0.791 603 G HN 0.623 nan 8.290 nan 0.000 0.538 604 S N 0.532 116.175 115.700 -0.095 0.000 2.542 604 S HA 0.275 4.751 4.470 0.010 0.000 0.287 604 S C 0.491 175.070 174.600 -0.035 0.000 1.315 604 S CA 0.459 58.641 58.200 -0.031 0.000 1.037 604 S CB 0.581 63.789 63.200 0.014 0.000 0.822 604 S HN 0.407 nan 8.310 nan 0.000 0.513 605 T N -0.329 114.215 114.554 -0.017 0.000 2.870 605 T HA 0.760 5.116 4.350 0.010 0.000 0.277 605 T C -0.424 174.264 174.700 -0.020 0.000 1.000 605 T CA -0.979 61.110 62.100 -0.018 0.000 0.982 605 T CB 0.435 69.296 68.868 -0.011 0.000 1.249 605 T HN 0.730 nan 8.240 nan 0.000 0.589 606 I N -1.122 119.435 120.570 -0.021 0.000 2.619 606 I HA 0.610 4.786 4.170 0.010 0.000 0.292 606 I C -2.973 173.139 176.117 -0.009 0.000 1.100 606 I CA -2.767 58.517 61.300 -0.028 0.000 1.043 606 I CB 0.308 38.281 38.000 -0.046 0.000 1.239 606 I HN 0.372 nan 8.210 nan 0.000 0.420 607 P HA 0.325 nan 4.420 nan 0.000 0.274 607 P C -0.409 176.900 177.300 0.014 0.000 1.231 607 P CA -0.511 62.595 63.100 0.010 0.000 0.790 607 P CB 0.604 32.314 31.700 0.018 0.000 0.951 608 E N 0.921 121.132 120.200 0.017 0.000 2.418 608 E HA -0.005 4.351 4.350 0.010 0.000 0.261 608 E C 0.132 176.756 176.600 0.039 0.000 1.070 608 E CA 0.053 56.467 56.400 0.024 0.000 0.931 608 E CB 0.139 29.849 29.700 0.017 0.000 0.954 608 E HN 0.244 nan 8.360 nan 0.000 0.439 609 K N -0.148 120.291 120.400 0.065 0.000 3.274 609 K HA -0.169 4.157 4.320 0.010 0.000 0.300 609 K C -0.692 176.025 176.600 0.195 0.000 1.230 609 K CA 1.021 57.376 56.287 0.113 0.000 0.884 609 K CB -1.699 30.802 32.500 0.001 0.000 1.242 609 K HN 0.436 nan 8.250 nan 0.000 0.467 610 T N 1.235 115.861 114.554 0.121 0.000 2.834 610 T HA 0.217 4.574 4.350 0.010 0.000 0.298 610 T C 0.487 175.233 174.700 0.077 0.000 0.966 610 T CA 0.150 62.300 62.100 0.083 0.000 1.141 610 T CB 0.918 69.795 68.868 0.015 0.000 0.905 610 T HN 0.348 nan 8.240 nan 0.000 0.535 611 S N 2.421 118.145 115.700 0.040 0.000 2.565 611 S HA 0.544 5.020 4.470 0.010 0.000 0.276 611 S C -0.086 174.422 174.600 -0.152 0.000 1.326 611 S CA -0.776 57.323 58.200 -0.167 0.000 1.045 611 S CB 0.163 63.261 63.200 -0.170 0.000 0.918 611 S HN 0.798 nan 8.310 nan 0.000 0.505 612 c N 1.542 120.014 118.600 -0.213 0.000 3.323 612 c HA 0.876 5.453 4.570 0.010 0.000 0.324 612 c C -0.352 173.682 174.090 -0.093 0.000 1.428 612 c CA -0.765 55.488 56.329 -0.127 0.000 1.368 612 c CB 1.711 44.116 42.510 -0.175 0.000 1.731 612 c HN 0.973 nan 8.230 nan 0.000 0.455 613 S N 0.109 115.763 115.700 -0.076 0.000 2.541 613 S HA 0.769 5.245 4.470 0.010 0.000 0.280 613 S C -0.648 173.850 174.600 -0.171 0.000 1.112 613 S CA -0.615 57.447 58.200 -0.230 0.000 0.925 613 S CB 1.665 64.661 63.200 -0.339 0.000 1.067 613 S HN 1.010 nan 8.310 nan 0.000 0.479 614 V N 0.408 120.158 119.914 -0.273 0.000 2.732 614 V HA 0.791 4.917 4.120 0.010 0.000 0.310 614 V C -1.646 174.248 176.094 -0.334 0.000 1.053 614 V CA -0.618 61.638 62.300 -0.074 0.000 0.957 614 V CB 0.754 32.643 31.823 0.110 0.000 1.018 614 V HN 0.867 nan 8.190 nan 0.000 0.452 615 Y N 1.133 121.428 120.300 -0.009 0.000 2.492 615 Y HA 0.888 5.443 4.550 0.008 0.000 0.346 615 Y C 0.514 176.310 175.900 -0.174 0.000 0.997 615 Y CA -0.058 57.966 58.100 -0.127 0.000 1.025 615 Y CB 2.778 41.151 38.460 -0.144 0.000 1.263 615 Y HN 1.219 nan 8.280 nan 0.000 0.454 616 G N 0.559 109.252 108.800 -0.179 0.000 2.519 616 G HA2 0.197 4.163 3.960 0.010 0.000 0.292 616 G HA3 0.197 4.163 3.960 0.010 0.000 0.292 616 G C -1.277 173.429 174.900 -0.323 0.000 1.507 616 G CA -0.830 44.143 45.100 -0.212 0.000 0.806 616 G HN 0.642 nan 8.290 nan 0.000 0.523 617 W N 1.209 122.508 121.300 -0.003 0.000 3.239 617 W HA 0.313 4.982 4.660 0.014 0.000 0.348 617 W C 1.178 177.656 176.519 -0.067 0.000 1.183 617 W CA -0.037 57.287 57.345 -0.036 0.000 1.819 617 W CB 0.748 30.019 29.460 -0.316 0.000 1.091 617 W HN 0.803 nan 8.180 nan 0.000 0.629 618 G N 0.440 109.315 108.800 0.126 0.000 2.529 618 G HA2 -0.024 3.942 3.960 0.010 0.000 0.277 618 G HA3 -0.024 3.942 3.960 0.010 0.000 0.277 618 G C -1.014 173.806 174.900 -0.134 0.000 1.383 618 G CA -0.413 44.704 45.100 0.029 0.000 1.050 618 G HN 0.114 nan 8.290 nan 0.000 0.526 619 Y N -0.612 119.563 120.300 -0.209 0.000 2.411 619 Y HA 0.347 4.903 4.550 0.011 0.000 0.333 619 Y C 1.425 177.179 175.900 -0.243 0.000 1.186 619 Y CA 0.751 58.719 58.100 -0.220 0.000 1.381 619 Y CB 1.251 39.630 38.460 -0.134 0.000 1.273 619 Y HN 0.461 nan 8.280 nan 0.000 0.546 620 T N 0.429 114.481 114.554 -0.835 0.000 3.058 620 T HA 0.264 4.620 4.350 0.010 0.000 0.278 620 T C 1.168 175.410 174.700 -0.763 0.000 0.974 620 T CA 0.102 61.804 62.100 -0.664 0.000 0.893 620 T CB -0.233 68.355 68.868 -0.467 0.000 1.138 620 T HN 1.414 nan 8.240 nan 0.000 0.529 621 G N 1.862 109.796 108.800 -1.442 0.000 2.212 621 G HA2 -0.251 3.715 3.960 0.010 0.000 0.267 621 G HA3 -0.251 3.715 3.960 0.010 0.000 0.267 621 G C -0.045 174.672 174.900 -0.304 0.000 1.002 621 G CA 0.630 45.242 45.100 -0.814 0.000 0.729 621 G HN 0.669 nan 8.290 nan 0.000 0.517 622 L N -0.487 120.580 121.223 -0.260 0.000 2.334 622 L HA 0.457 4.803 4.340 0.010 0.000 0.277 622 L C 2.119 178.974 176.870 -0.025 0.000 1.075 622 L CA -1.094 53.691 54.840 -0.091 0.000 0.804 622 L CB 0.937 42.978 42.059 -0.030 0.000 1.174 622 L HN 0.024 nan 8.230 nan 0.000 0.438 623 I N 1.188 121.760 120.570 0.002 0.000 2.151 623 I HA -0.254 3.923 4.170 0.010 0.000 0.243 623 I C 0.493 176.635 176.117 0.042 0.000 1.080 623 I CA 1.458 62.772 61.300 0.023 0.000 1.339 623 I CB -0.133 37.878 38.000 0.019 0.000 1.039 623 I HN 0.668 nan 8.210 nan 0.000 0.409 624 N N 0.199 118.928 118.700 0.048 0.000 2.716 624 N HA 0.096 4.842 4.740 0.010 0.000 0.253 624 N C -1.127 174.445 175.510 0.103 0.000 1.170 624 N CA -0.530 52.560 53.050 0.068 0.000 0.807 624 N CB 0.998 39.507 38.487 0.036 0.000 1.183 624 N HN 0.059 nan 8.380 nan 0.000 0.524 625 Y N 3.733 124.029 120.300 -0.007 0.000 2.729 625 Y HA -0.087 4.469 4.550 0.009 0.000 0.331 625 Y C 1.519 177.428 175.900 0.015 0.000 1.208 625 Y CA -0.295 57.801 58.100 -0.006 0.000 1.521 625 Y CB 0.417 38.877 38.460 0.000 0.000 1.233 625 Y HN 0.457 nan 8.280 nan 0.000 0.539 626 D N 3.360 123.595 120.400 -0.276 0.000 2.371 626 D HA 0.003 4.650 4.640 0.010 0.000 0.221 626 D C 1.478 177.482 176.300 -0.493 0.000 0.986 626 D CA 0.866 54.686 54.000 -0.299 0.000 0.899 626 D CB 0.020 40.711 40.800 -0.182 0.000 0.902 626 D HN 0.907 nan 8.370 nan 0.000 0.530 627 G N 0.634 108.731 108.800 -1.172 0.000 2.176 627 G HA2 -0.230 3.736 3.960 0.010 0.000 0.232 627 G HA3 -0.230 3.736 3.960 0.010 0.000 0.232 627 G C 0.211 174.896 174.900 -0.359 0.000 0.986 627 G CA 0.080 44.656 45.100 -0.873 0.000 0.643 627 G HN 0.339 nan 8.290 nan 0.000 0.522 628 L N 0.662 121.675 121.223 -0.349 0.000 2.436 628 L HA 0.545 4.891 4.340 0.010 0.000 0.265 628 L C 1.221 178.114 176.870 0.038 0.000 1.168 628 L CA -1.042 53.717 54.840 -0.135 0.000 0.815 628 L CB 0.819 42.680 42.059 -0.330 0.000 1.109 628 L HN 0.226 nan 8.230 nan 0.000 0.462 629 L N 2.852 124.091 121.223 0.027 0.000 2.514 629 L HA 0.071 4.418 4.340 0.010 0.000 0.280 629 L C 0.076 176.860 176.870 -0.143 0.000 1.223 629 L CA 0.956 55.571 54.840 -0.374 0.000 0.864 629 L CB 0.139 42.007 42.059 -0.319 0.000 1.118 629 L HN 0.487 nan 8.230 nan 0.000 0.494 630 R N 2.689 123.063 120.500 -0.210 0.000 2.803 630 R HA 0.788 5.134 4.340 0.010 0.000 0.276 630 R C -1.690 174.488 176.300 -0.204 0.000 0.978 630 R CA -0.848 55.180 56.100 -0.120 0.000 0.939 630 R CB 2.265 32.521 30.300 -0.074 0.000 1.179 630 R HN 0.504 nan 8.270 nan 0.000 0.472 631 V N 1.442 121.203 119.914 -0.255 0.000 2.709 631 V HA 0.847 4.973 4.120 0.010 0.000 0.308 631 V C -1.477 174.320 176.094 -0.496 0.000 1.062 631 V CA -0.364 61.616 62.300 -0.533 0.000 0.901 631 V CB 1.807 33.236 31.823 -0.656 0.000 1.003 631 V HN 0.903 nan 8.190 nan 0.000 0.425 632 A N 5.371 127.862 122.820 -0.549 0.000 2.371 632 A HA 0.815 5.141 4.320 0.010 0.000 0.311 632 A C -0.916 176.371 177.584 -0.495 0.000 1.068 632 A CA -0.620 51.179 52.037 -0.396 0.000 0.744 632 A CB 1.113 20.003 19.000 -0.185 0.000 1.239 632 A HN 0.963 nan 8.150 nan 0.000 0.435 633 H N 1.875 120.854 119.070 -0.152 0.000 2.489 633 H HA 0.620 5.190 4.556 0.024 0.000 0.322 633 H C -0.776 174.438 175.328 -0.190 0.000 1.091 633 H CA 0.122 56.051 56.048 -0.198 0.000 1.291 633 H CB 1.183 30.823 29.762 -0.202 0.000 1.436 633 H HN 0.531 nan 8.280 nan 0.000 0.480 634 L N 2.405 123.535 121.223 -0.155 0.000 2.376 634 L HA 0.420 4.766 4.340 0.010 0.000 0.258 634 L C -1.024 175.647 176.870 -0.333 0.000 1.013 634 L CA -1.099 53.661 54.840 -0.133 0.000 0.822 634 L CB 1.610 43.653 42.059 -0.027 0.000 1.388 634 L HN 0.418 nan 8.230 nan 0.000 0.413 635 Y N 0.811 121.114 120.300 0.004 0.000 2.446 635 Y HA 0.479 5.026 4.550 -0.006 0.000 0.338 635 Y C 0.179 176.063 175.900 -0.028 0.000 1.055 635 Y CA -0.965 57.127 58.100 -0.012 0.000 1.101 635 Y CB 1.567 40.022 38.460 -0.008 0.000 1.221 635 Y HN 0.194 nan 8.280 nan 0.000 0.460 636 I N 3.742 124.370 120.570 0.096 0.000 2.533 636 I HA 0.076 4.253 4.170 0.010 0.000 0.284 636 I C 0.040 176.189 176.117 0.053 0.000 1.109 636 I CA 0.277 61.598 61.300 0.034 0.000 1.412 636 I CB 0.332 38.330 38.000 -0.003 0.000 1.396 636 I HN 0.657 nan 8.210 nan 0.000 0.543 637 M N 4.228 123.850 119.600 0.036 0.000 2.478 637 M HA 0.519 5.005 4.480 0.010 0.000 0.327 637 M C 0.557 176.868 176.300 0.019 0.000 1.187 637 M CA -0.307 55.002 55.300 0.015 0.000 1.022 637 M CB 1.803 34.388 32.600 -0.025 0.000 1.629 637 M HN 0.684 nan 8.290 nan 0.000 0.461 638 G N 1.658 110.469 108.800 0.019 0.000 2.544 638 G HA2 0.058 4.024 3.960 0.010 0.000 0.242 638 G HA3 0.058 4.024 3.960 0.010 0.000 0.242 638 G C 0.303 175.221 174.900 0.031 0.000 1.247 638 G CA -0.588 44.526 45.100 0.022 0.000 0.840 638 G HN 0.897 nan 8.290 nan 0.000 0.578 639 N N 0.085 118.801 118.700 0.026 0.000 2.188 639 N HA -0.113 4.633 4.740 0.010 0.000 0.184 639 N C 1.858 177.392 175.510 0.041 0.000 1.018 639 N CA 1.023 54.090 53.050 0.028 0.000 0.858 639 N CB -0.166 38.324 38.487 0.005 0.000 0.989 639 N HN 0.785 nan 8.380 nan 0.000 0.426 640 E N 0.612 120.833 120.200 0.036 0.000 2.085 640 E HA -0.173 4.184 4.350 0.010 0.000 0.194 640 E C 1.149 177.790 176.600 0.068 0.000 0.994 640 E CA 1.063 57.488 56.400 0.041 0.000 0.801 640 E CB 0.224 29.942 29.700 0.030 0.000 0.743 640 E HN 0.109 nan 8.360 nan 0.000 0.453 641 K N 0.243 120.694 120.400 0.086 0.000 2.116 641 K HA -0.053 4.273 4.320 0.010 0.000 0.203 641 K C 2.193 178.929 176.600 0.225 0.000 1.052 641 K CA 0.518 56.897 56.287 0.153 0.000 0.952 641 K CB -1.059 31.531 32.500 0.150 0.000 0.729 641 K HN 0.226 nan 8.250 nan 0.000 0.446 642 c N 1.186 119.870 118.600 0.140 0.000 2.419 642 c HA -0.047 4.529 4.570 0.010 0.000 0.281 642 c C 2.843 177.088 174.090 0.258 0.000 1.336 642 c CA 1.114 57.545 56.329 0.170 0.000 1.770 642 c CB -0.851 41.727 42.510 0.113 0.000 1.929 642 c HN 0.408 nan 8.230 nan 0.000 0.509 643 S N -0.315 115.481 115.700 0.160 0.000 2.368 643 S HA -0.158 4.318 4.470 0.010 0.000 0.224 643 S C 1.854 176.548 174.600 0.157 0.000 1.029 643 S CA 1.352 59.628 58.200 0.128 0.000 0.988 643 S CB -0.256 62.983 63.200 0.065 0.000 0.838 643 S HN 0.757 nan 8.310 nan 0.000 0.462 644 Q N -0.652 119.235 119.800 0.144 0.000 2.378 644 Q HA 0.030 4.376 4.340 0.010 0.000 0.205 644 Q C 1.541 177.576 176.000 0.059 0.000 0.954 644 Q CA 0.614 56.468 55.803 0.086 0.000 0.901 644 Q CB -0.015 28.754 28.738 0.052 0.000 0.981 644 Q HN 0.627 nan 8.270 nan 0.000 0.483 645 H N -0.972 118.126 119.070 0.048 0.000 2.512 645 H HA 0.024 4.586 4.556 0.011 0.000 0.279 645 H C 1.158 176.423 175.328 -0.104 0.000 0.999 645 H CA 0.835 56.868 56.048 -0.025 0.000 1.283 645 H CB 0.608 30.349 29.762 -0.034 0.000 1.421 645 H HN 0.322 nan 8.280 nan 0.000 0.554 646 H N 1.057 120.200 119.070 0.123 0.000 2.539 646 H HA 0.035 4.597 4.556 0.010 0.000 0.269 646 H C 0.213 175.561 175.328 0.033 0.000 0.980 646 H CA 0.080 56.167 56.048 0.066 0.000 1.152 646 H CB 0.437 30.230 29.762 0.050 0.000 1.407 646 H HN 0.352 nan 8.280 nan 0.000 0.564 647 R N 0.070 120.632 120.500 0.103 0.000 2.837 647 R HA -0.215 4.131 4.340 0.010 0.000 0.264 647 R C 0.850 177.184 176.300 0.057 0.000 0.906 647 R CA 0.569 56.700 56.100 0.052 0.000 0.711 647 R CB -2.767 27.541 30.300 0.014 0.000 1.701 647 R HN 0.446 nan 8.270 nan 0.000 0.514 648 G N 1.002 109.836 108.800 0.057 0.000 2.284 648 G HA2 -0.441 3.526 3.960 0.010 0.000 0.268 648 G HA3 -0.441 3.526 3.960 0.010 0.000 0.268 648 G C 1.084 176.004 174.900 0.034 0.000 0.980 648 G CA 0.986 46.109 45.100 0.037 0.000 0.631 648 G HN 0.598 nan 8.290 nan 0.000 0.548 649 K N -0.351 120.081 120.400 0.052 0.000 2.057 649 K HA 0.091 4.418 4.320 0.010 0.000 0.207 649 K C 1.094 177.700 176.600 0.011 0.000 1.049 649 K CA 1.664 57.974 56.287 0.039 0.000 0.931 649 K CB -0.070 32.470 32.500 0.066 0.000 0.714 649 K HN 0.497 nan 8.250 nan 0.000 0.440 650 V N 0.379 120.293 119.914 0.001 0.000 2.735 650 V HA 0.301 4.427 4.120 0.010 0.000 0.310 650 V C -0.373 175.695 176.094 -0.042 0.000 1.061 650 V CA -0.973 61.293 62.300 -0.058 0.000 0.913 650 V CB 1.957 33.678 31.823 -0.170 0.000 1.005 650 V HN -0.081 nan 8.190 nan 0.000 0.428 651 T N 4.667 119.194 114.554 -0.046 0.000 2.809 651 T HA 0.627 4.983 4.350 0.010 0.000 0.284 651 T C -0.390 174.279 174.700 -0.052 0.000 0.992 651 T CA -0.356 61.723 62.100 -0.036 0.000 0.957 651 T CB 1.063 69.919 68.868 -0.019 0.000 0.942 651 T HN 0.483 nan 8.240 nan 0.000 0.439 652 L N 3.649 124.840 121.223 -0.053 0.000 2.349 652 L HA 0.390 4.736 4.340 0.010 0.000 0.275 652 L C 1.104 177.930 176.870 -0.073 0.000 1.115 652 L CA -0.811 53.989 54.840 -0.067 0.000 0.820 652 L CB 0.393 42.419 42.059 -0.056 0.000 1.135 652 L HN 0.531 nan 8.230 nan 0.000 0.445 653 N N 1.686 120.327 118.700 -0.099 0.000 2.424 653 N HA -0.004 4.743 4.740 0.010 0.000 0.257 653 N C 0.742 176.133 175.510 -0.197 0.000 1.250 653 N CA -0.204 52.763 53.050 -0.140 0.000 0.946 653 N CB 0.975 39.365 38.487 -0.163 0.000 1.175 653 N HN 0.655 nan 8.380 nan 0.000 0.477 654 E N -1.052 119.001 120.200 -0.245 0.000 2.510 654 E HA -0.107 4.250 4.350 0.010 0.000 0.202 654 E C 0.928 177.218 176.600 -0.516 0.000 1.072 654 E CA 0.558 56.796 56.400 -0.269 0.000 0.883 654 E CB -0.077 29.535 29.700 -0.147 0.000 0.818 654 E HN 0.454 nan 8.360 nan 0.000 0.548 655 S N -0.531 114.745 115.700 -0.706 0.000 2.540 655 S HA 0.112 4.588 4.470 0.010 0.000 0.218 655 S C 0.348 174.799 174.600 -0.248 0.000 0.977 655 S CA -0.540 57.171 58.200 -0.815 0.000 0.918 655 S CB 0.213 62.821 63.200 -0.986 0.000 0.806 655 S HN 0.139 nan 8.310 nan 0.000 0.496 656 E N 0.768 120.872 120.200 -0.160 0.000 2.212 656 E HA 0.669 5.025 4.350 0.010 0.000 0.270 656 E C -1.153 175.444 176.600 -0.005 0.000 0.956 656 E CA -0.703 55.674 56.400 -0.038 0.000 0.825 656 E CB 1.950 31.622 29.700 -0.047 0.000 1.167 656 E HN 0.338 nan 8.360 nan 0.000 0.400 657 I N 0.833 121.447 120.570 0.074 0.000 2.802 657 I HA 0.377 4.553 4.170 0.010 0.000 0.298 657 I C -1.440 174.784 176.117 0.179 0.000 1.176 657 I CA -0.655 60.695 61.300 0.084 0.000 1.025 657 I CB 1.460 39.492 38.000 0.054 0.000 1.243 657 I HN 0.613 nan 8.210 nan 0.000 0.424 658 c N 5.676 124.355 118.600 0.132 0.000 2.435 658 c HA 0.963 5.540 4.570 0.010 0.000 0.333 658 c C 0.082 174.256 174.090 0.140 0.000 1.202 658 c CA -0.211 56.235 56.329 0.196 0.000 1.830 658 c CB 0.874 43.460 42.510 0.126 0.000 2.326 658 c HN 0.808 nan 8.230 nan 0.000 0.507 659 A N 1.842 124.812 122.820 0.250 0.000 2.488 659 A HA 0.921 5.248 4.320 0.010 0.000 0.298 659 A C -0.508 177.201 177.584 0.208 0.000 1.044 659 A CA -0.008 52.105 52.037 0.127 0.000 0.693 659 A CB 1.264 20.201 19.000 -0.104 0.000 1.272 659 A HN 1.317 nan 8.150 nan 0.000 0.402 660 G N -0.331 108.546 108.800 0.127 0.000 2.725 660 G HA2 0.844 4.810 3.960 0.010 0.000 0.288 660 G HA3 0.844 4.810 3.960 0.010 0.000 0.288 660 G C -0.568 174.417 174.900 0.143 0.000 1.399 660 G CA 0.078 45.247 45.100 0.115 0.000 0.859 660 G HN 1.728 nan 8.290 nan 0.000 0.479 661 A N -0.270 122.630 122.820 0.133 0.000 2.306 661 A HA 0.732 5.058 4.320 0.010 0.000 0.330 661 A C 0.103 177.772 177.584 0.141 0.000 1.146 661 A CA -0.556 51.593 52.037 0.186 0.000 0.827 661 A CB 1.088 20.169 19.000 0.135 0.000 1.178 661 A HN 0.546 nan 8.150 nan 0.000 0.490 662 E N 1.273 121.560 120.200 0.144 0.000 2.265 662 E HA 0.086 4.442 4.350 0.010 0.000 0.272 662 E C -0.171 176.463 176.600 0.057 0.000 1.067 662 E CA 0.118 56.554 56.400 0.060 0.000 0.900 662 E CB 0.144 29.839 29.700 -0.009 0.000 1.017 662 E HN 0.648 nan 8.360 nan 0.000 0.431 663 K N 0.838 121.271 120.400 0.055 0.000 3.529 663 K HA -0.231 4.095 4.320 0.010 0.000 0.313 663 K C 0.587 177.213 176.600 0.043 0.000 1.316 663 K CA 1.530 57.845 56.287 0.047 0.000 0.988 663 K CB -1.910 30.609 32.500 0.032 0.000 1.252 663 K HN 0.687 nan 8.250 nan 0.000 0.438 664 I N -3.279 117.321 120.570 0.049 0.000 3.264 664 I HA 0.677 4.853 4.170 0.010 0.000 0.309 664 I C 0.336 176.478 176.117 0.041 0.000 1.099 664 I CA -0.811 60.514 61.300 0.042 0.000 0.989 664 I CB 2.019 40.045 38.000 0.043 0.000 1.250 664 I HN -0.091 nan 8.210 nan 0.000 0.478 665 G N 1.396 110.216 108.800 0.034 0.000 2.377 665 G HA2 0.570 4.536 3.960 0.010 0.000 0.316 665 G HA3 0.570 4.536 3.960 0.010 0.000 0.316 665 G C -0.587 174.331 174.900 0.031 0.000 1.115 665 G CA -0.078 45.042 45.100 0.033 0.000 0.952 665 G HN 0.970 nan 8.290 nan 0.000 0.441 666 S N 1.066 116.787 115.700 0.036 0.000 2.625 666 S HA 0.967 5.444 4.470 0.010 0.000 0.271 666 S C -0.204 174.417 174.600 0.035 0.000 1.161 666 S CA -0.120 58.095 58.200 0.025 0.000 0.820 666 S CB 1.983 65.195 63.200 0.019 0.000 1.137 666 S HN 2.282 nan 8.310 nan 0.000 0.470 667 G N 0.382 109.195 108.800 0.022 0.000 2.359 667 G HA2 0.378 4.344 3.960 0.010 0.000 0.314 667 G HA3 0.378 4.344 3.960 0.010 0.000 0.314 667 G C -3.655 171.265 174.900 0.034 0.000 1.364 667 G CA -0.374 44.755 45.100 0.047 0.000 0.978 667 G HN 0.730 nan 8.290 nan 0.000 0.615 668 P HA 0.665 nan 4.420 nan 0.000 0.277 668 P C -0.088 177.239 177.300 0.045 0.000 1.271 668 P CA -0.323 62.803 63.100 0.044 0.000 0.795 668 P CB 1.786 33.541 31.700 0.091 0.000 1.101 669 c N -1.554 117.049 118.600 0.005 0.000 3.263 669 c HA 0.217 4.793 4.570 0.010 0.000 0.369 669 c C -0.867 173.032 174.090 -0.318 0.000 1.634 669 c CA -0.480 55.846 56.329 -0.007 0.000 1.143 669 c CB 0.538 43.099 42.510 0.085 0.000 1.910 669 c HN 0.569 nan 8.230 nan 0.000 0.425 670 E N 0.417 120.463 120.200 -0.256 0.000 2.568 670 E HA 0.286 4.642 4.350 0.010 0.000 0.262 670 E C 1.115 177.469 176.600 -0.409 0.000 0.961 670 E CA 1.715 57.861 56.400 -0.424 0.000 0.945 670 E CB 0.012 29.594 29.700 -0.198 0.000 0.924 670 E HN 1.489 nan 8.360 nan 0.000 0.467 671 G N 3.943 112.430 108.800 -0.521 0.000 2.212 671 G HA2 -0.306 3.661 3.960 0.010 0.000 0.266 671 G HA3 -0.306 3.661 3.960 0.010 0.000 0.266 671 G C 0.679 175.505 174.900 -0.123 0.000 0.978 671 G CA 0.481 45.437 45.100 -0.239 0.000 0.632 671 G HN 0.533 nan 8.290 nan 0.000 0.537 672 D N -0.507 119.704 120.400 -0.315 0.000 2.327 672 D HA 0.156 4.802 4.640 0.010 0.000 0.205 672 D C 0.831 177.134 176.300 0.005 0.000 0.989 672 D CA 0.059 54.004 54.000 -0.092 0.000 0.873 672 D CB -0.012 40.745 40.800 -0.072 0.000 0.955 672 D HN 0.449 nan 8.370 nan 0.000 0.515 673 Y N 0.465 120.797 120.300 0.053 0.000 2.683 673 Y HA 0.311 4.867 4.550 0.010 0.000 0.340 673 Y C 2.066 177.995 175.900 0.049 0.000 1.245 673 Y CA 0.375 58.494 58.100 0.031 0.000 1.485 673 Y CB 0.027 38.477 38.460 -0.018 0.000 1.328 673 Y HN 0.124 nan 8.280 nan 0.000 0.603 674 G N 0.339 109.280 108.800 0.234 0.000 2.241 674 G HA2 -0.221 3.745 3.960 0.010 0.000 0.244 674 G HA3 -0.221 3.745 3.960 0.010 0.000 0.244 674 G C 0.663 175.686 174.900 0.204 0.000 0.998 674 G CA -0.151 45.054 45.100 0.175 0.000 0.621 674 G HN 1.191 nan 8.290 nan 0.000 0.519 675 G N 1.341 110.277 108.800 0.227 0.000 2.614 675 G HA2 0.501 4.467 3.960 0.010 0.000 0.239 675 G HA3 0.501 4.467 3.960 0.010 0.000 0.239 675 G C -1.764 173.297 174.900 0.268 0.000 1.240 675 G CA 0.067 45.315 45.100 0.247 0.000 0.842 675 G HN 0.386 nan 8.290 nan 0.000 0.584 676 P HA 0.231 nan 4.420 nan 0.000 0.284 676 P C -0.569 176.887 177.300 0.260 0.000 1.253 676 P CA -0.584 62.669 63.100 0.255 0.000 0.800 676 P CB 1.676 33.538 31.700 0.270 0.000 0.961 677 L N 5.030 126.335 121.223 0.136 0.000 2.264 677 L HA 0.502 4.848 4.340 0.010 0.000 0.289 677 L C -0.652 176.185 176.870 -0.054 0.000 1.044 677 L CA -0.607 54.200 54.840 -0.056 0.000 0.807 677 L CB 1.080 42.833 42.059 -0.510 0.000 1.192 677 L HN 0.208 nan 8.230 nan 0.000 0.425 678 V N 5.650 125.572 119.914 0.013 0.000 2.495 678 V HA 0.695 4.821 4.120 0.010 0.000 0.298 678 V C -0.507 175.551 176.094 -0.060 0.000 1.031 678 V CA -0.260 62.010 62.300 -0.050 0.000 0.871 678 V CB 1.240 32.983 31.823 -0.134 0.000 0.988 678 V HN 1.038 nan 8.190 nan 0.000 0.432 679 c N 4.887 123.421 118.600 -0.109 0.000 2.822 679 c HA 0.898 5.474 4.570 0.010 0.000 0.341 679 c C -0.375 173.658 174.090 -0.096 0.000 1.301 679 c CA -0.493 55.779 56.329 -0.095 0.000 1.706 679 c CB 1.764 44.207 42.510 -0.112 0.000 2.178 679 c HN 1.067 nan 8.230 nan 0.000 0.481 680 E N 0.592 120.747 120.200 -0.075 0.000 2.366 680 E HA 0.534 4.890 4.350 0.010 0.000 0.278 680 E C -0.875 175.684 176.600 -0.068 0.000 0.923 680 E CA -0.497 55.856 56.400 -0.079 0.000 0.761 680 E CB 1.680 31.355 29.700 -0.042 0.000 1.231 680 E HN 0.709 nan 8.360 nan 0.000 0.443 681 Q N 1.601 121.347 119.800 -0.090 0.000 2.035 681 Q HA 0.036 4.382 4.340 0.010 0.000 0.158 681 Q C 1.326 177.358 176.000 0.054 0.000 0.557 681 Q CA 0.229 56.009 55.803 -0.039 0.000 0.817 681 Q CB -0.615 28.080 28.738 -0.072 0.000 1.066 681 Q HN 0.653 nan 8.270 nan 0.000 0.353 682 H N 1.623 120.688 119.070 -0.008 0.000 2.267 682 H HA 0.006 4.566 4.556 0.008 0.000 0.291 682 H C 1.615 176.941 175.328 -0.005 0.000 1.094 682 H CA 2.395 58.439 56.048 -0.007 0.000 1.227 682 H CB 0.209 29.966 29.762 -0.009 0.000 1.351 682 H HN 0.463 nan 8.280 nan 0.000 0.483 683 K N -1.964 118.513 120.400 0.127 0.000 3.130 683 K HA 0.025 4.351 4.320 0.010 0.000 0.201 683 K C 0.404 177.026 176.600 0.036 0.000 1.981 683 K CA 0.163 56.489 56.287 0.065 0.000 1.473 683 K CB 0.463 32.996 32.500 0.056 0.000 2.283 683 K HN 0.100 nan 8.250 nan 0.000 0.609 684 M N 1.090 120.707 119.600 0.027 0.000 2.686 684 M HA 0.522 5.009 4.480 0.010 0.000 0.262 684 M C -0.548 175.726 176.300 -0.043 0.000 1.139 684 M CA -0.358 54.941 55.300 -0.002 0.000 0.928 684 M CB -0.071 32.528 32.600 -0.002 0.000 1.482 684 M HN -0.145 nan 8.290 nan 0.000 0.545 685 R N 0.089 120.542 120.500 -0.079 0.000 2.312 685 R HA 0.699 5.045 4.340 0.010 0.000 0.311 685 R C -0.845 175.318 176.300 -0.228 0.000 1.004 685 R CA 0.088 56.095 56.100 -0.155 0.000 0.902 685 R CB 1.356 31.538 30.300 -0.195 0.000 1.073 685 R HN 0.642 nan 8.270 nan 0.000 0.457 686 M N 1.924 121.388 119.600 -0.227 0.000 2.465 686 M HA 0.303 4.790 4.480 0.010 0.000 0.316 686 M C -0.823 175.328 176.300 -0.249 0.000 1.121 686 M CA -1.145 54.023 55.300 -0.220 0.000 0.934 686 M CB 2.612 35.121 32.600 -0.151 0.000 1.692 686 M HN 0.297 nan 8.290 nan 0.000 0.444 687 V N 4.190 123.961 119.914 -0.238 0.000 2.470 687 V HA 0.091 4.217 4.120 0.010 0.000 0.276 687 V C -0.087 175.959 176.094 -0.079 0.000 1.040 687 V CA 0.357 62.559 62.300 -0.164 0.000 1.008 687 V CB 0.682 32.439 31.823 -0.110 0.000 0.990 687 V HN 0.869 nan 8.190 nan 0.000 0.477 688 L N 6.432 127.613 121.223 -0.071 0.000 2.717 688 L HA 0.640 4.986 4.340 0.010 0.000 0.239 688 L C 0.933 177.798 176.870 -0.009 0.000 1.086 688 L CA 1.131 55.941 54.840 -0.050 0.000 0.897 688 L CB 0.344 42.346 42.059 -0.095 0.000 1.214 688 L HN 0.787 nan 8.230 nan 0.000 0.508 689 G N -1.380 107.416 108.800 -0.007 0.000 2.642 689 G HA2 0.595 4.562 3.960 0.010 0.000 0.293 689 G HA3 0.595 4.562 3.960 0.010 0.000 0.293 689 G C -1.893 173.116 174.900 0.182 0.000 1.341 689 G CA -0.394 44.762 45.100 0.094 0.000 0.916 689 G HN -0.279 nan 8.290 nan 0.000 0.474 690 V N 1.410 121.485 119.914 0.267 0.000 2.448 690 V HA 0.355 4.482 4.120 0.010 0.000 0.295 690 V C 0.180 176.454 176.094 0.300 0.000 1.025 690 V CA -0.617 61.837 62.300 0.257 0.000 0.859 690 V CB 1.492 33.432 31.823 0.195 0.000 0.988 690 V HN 0.651 nan 8.190 nan 0.000 0.431 691 I N 5.841 126.600 120.570 0.316 0.000 2.598 691 I HA 0.218 4.394 4.170 0.010 0.000 0.284 691 I C 0.228 176.431 176.117 0.143 0.000 1.140 691 I CA 0.499 61.946 61.300 0.244 0.000 1.420 691 I CB 0.723 38.894 38.000 0.284 0.000 1.387 691 I HN 0.579 nan 8.210 nan 0.000 0.553 692 V N 4.721 124.627 119.914 -0.013 0.000 3.126 692 V HA 0.689 4.816 4.120 0.010 0.000 0.314 692 V C -2.696 173.162 176.094 -0.392 0.000 1.138 692 V CA -2.639 59.553 62.300 -0.180 0.000 1.034 692 V CB 1.444 33.183 31.823 -0.140 0.000 1.075 692 V HN 0.438 nan 8.190 nan 0.000 0.442 693 P HA 0.353 nan 4.420 nan 0.000 0.266 693 P C 0.248 177.379 177.300 -0.282 0.000 1.195 693 P CA 0.784 63.433 63.100 -0.751 0.000 0.768 693 P CB 0.516 31.774 31.700 -0.736 0.000 0.838 694 G N 1.781 110.505 108.800 -0.126 0.000 2.736 694 G HA2 0.316 4.282 3.960 0.010 0.000 0.229 694 G HA3 0.316 4.282 3.960 0.010 0.000 0.229 694 G C -0.063 174.810 174.900 -0.045 0.000 1.380 694 G CA -0.606 44.446 45.100 -0.081 0.000 1.040 694 G HN 0.357 nan 8.290 nan 0.000 0.568 695 R N -0.760 119.738 120.500 -0.002 0.000 2.613 695 R HA 0.467 4.813 4.340 0.010 0.000 0.361 695 R C 0.178 176.496 176.300 0.029 0.000 1.072 695 R CA 0.472 56.582 56.100 0.016 0.000 1.089 695 R CB 0.828 31.152 30.300 0.041 0.000 1.343 695 R HN 0.880 nan 8.270 nan 0.000 0.571 696 G N 0.029 108.845 108.800 0.027 0.000 2.326 696 G HA2 -0.058 3.908 3.960 0.010 0.000 0.478 696 G HA3 -0.058 3.908 3.960 0.010 0.000 0.478 696 G C -0.741 174.182 174.900 0.039 0.000 1.551 696 G CA -1.159 43.958 45.100 0.028 0.000 0.946 696 G HN 0.100 nan 8.290 nan 0.000 0.671 697 c N 1.257 119.884 118.600 0.046 0.000 2.466 697 c HA 0.705 5.281 4.570 0.010 0.000 0.379 697 c C 1.763 175.889 174.090 0.060 0.000 1.251 697 c CA 0.809 57.176 56.329 0.064 0.000 2.263 697 c CB 0.457 43.028 42.510 0.101 0.000 2.511 697 c HN 2.520 nan 8.230 nan 0.000 0.573 698 A N 2.545 125.397 122.820 0.053 0.000 2.352 698 A HA -0.227 4.099 4.320 0.010 0.000 0.286 698 A C 0.009 177.615 177.584 0.037 0.000 1.415 698 A CA 0.448 52.511 52.037 0.043 0.000 0.784 698 A CB -1.720 17.303 19.000 0.039 0.000 1.065 698 A HN 0.747 nan 8.150 nan 0.000 0.378 699 I N 1.214 121.803 120.570 0.031 0.000 2.452 699 I HA 0.206 4.382 4.170 0.010 0.000 0.287 699 I C -1.734 174.393 176.117 0.016 0.000 1.079 699 I CA -1.683 59.629 61.300 0.020 0.000 1.387 699 I CB 0.767 38.773 38.000 0.009 0.000 1.404 699 I HN 0.169 nan 8.210 nan 0.000 0.522 700 P HA -0.017 nan 4.420 nan 0.000 0.261 700 P C 0.032 177.346 177.300 0.022 0.000 1.183 700 P CA 0.453 63.566 63.100 0.022 0.000 0.761 700 P CB 0.240 31.951 31.700 0.019 0.000 0.785 701 N N 1.135 119.857 118.700 0.037 0.000 2.776 701 N HA -0.218 4.528 4.740 0.010 0.000 0.250 701 N C -0.498 175.060 175.510 0.081 0.000 1.112 701 N CA 0.666 53.756 53.050 0.067 0.000 0.733 701 N CB -0.824 37.705 38.487 0.070 0.000 1.097 701 N HN 0.408 nan 8.380 nan 0.000 0.558 702 R N 0.666 121.166 120.500 -0.001 0.000 2.422 702 R HA 0.360 4.706 4.340 0.010 0.000 0.307 702 R C -2.532 173.709 176.300 -0.098 0.000 1.004 702 R CA -1.679 54.346 56.100 -0.125 0.000 0.882 702 R CB 1.121 31.301 30.300 -0.200 0.000 1.164 702 R HN 0.058 nan 8.270 nan 0.000 0.489 703 P HA 0.082 nan 4.420 nan 0.000 0.271 703 P C -0.150 177.266 177.300 0.192 0.000 1.233 703 P CA -0.158 62.980 63.100 0.064 0.000 0.789 703 P CB 0.760 32.478 31.700 0.031 0.000 0.951 704 G N 1.418 110.336 108.800 0.196 0.000 2.372 704 G HA2 0.445 4.412 3.960 0.010 0.000 0.283 704 G HA3 0.445 4.412 3.960 0.010 0.000 0.283 704 G C -0.398 174.558 174.900 0.095 0.000 1.177 704 G CA -0.386 44.748 45.100 0.057 0.000 0.842 704 G HN 0.579 nan 8.290 nan 0.000 0.503 705 I N 2.232 122.743 120.570 -0.099 0.000 2.336 705 I HA 0.661 4.837 4.170 0.010 0.000 0.292 705 I C -1.288 174.736 176.117 -0.154 0.000 0.991 705 I CA -1.197 60.099 61.300 -0.005 0.000 1.227 705 I CB 0.472 38.429 38.000 -0.072 0.000 1.366 705 I HN 0.340 nan 8.210 nan 0.000 0.466 706 F N 5.911 125.871 119.950 0.017 0.000 2.613 706 F HA 0.504 5.039 4.527 0.013 0.000 0.342 706 F C 0.156 175.977 175.800 0.034 0.000 1.066 706 F CA -1.099 56.922 58.000 0.034 0.000 1.002 706 F CB 1.519 40.548 39.000 0.049 0.000 1.319 706 F HN 0.296 nan 8.300 nan 0.000 0.495 707 V N 2.271 122.343 119.914 0.262 0.000 2.406 707 V HA 0.412 4.538 4.120 0.010 0.000 0.272 707 V C -0.002 176.222 176.094 0.218 0.000 1.043 707 V CA -0.711 61.715 62.300 0.210 0.000 0.915 707 V CB 0.905 32.856 31.823 0.213 0.000 0.988 707 V HN 0.708 nan 8.190 nan 0.000 0.466 708 R N 4.473 125.067 120.500 0.158 0.000 2.446 708 R HA 0.140 4.486 4.340 0.010 0.000 0.325 708 R C 0.859 177.291 176.300 0.220 0.000 0.997 708 R CA 0.277 56.452 56.100 0.125 0.000 1.010 708 R CB 0.849 31.172 30.300 0.038 0.000 0.946 708 R HN 0.821 nan 8.270 nan 0.000 0.422 709 V N 4.374 124.409 119.914 0.201 0.000 2.453 709 V HA -0.220 3.906 4.120 0.010 0.000 0.247 709 V C 2.213 178.447 176.094 0.234 0.000 1.048 709 V CA 2.045 64.494 62.300 0.249 0.000 1.049 709 V CB -0.537 31.379 31.823 0.156 0.000 0.672 709 V HN 0.976 nan 8.190 nan 0.000 0.457 710 A N -0.680 122.233 122.820 0.155 0.000 1.958 710 A HA -0.332 3.994 4.320 0.010 0.000 0.221 710 A C 2.144 179.848 177.584 0.201 0.000 1.178 710 A CA 2.365 54.489 52.037 0.145 0.000 0.642 710 A CB -0.860 18.179 19.000 0.065 0.000 0.816 710 A HN 0.655 nan 8.150 nan 0.000 0.453 711 Y N -1.633 118.656 120.300 -0.020 0.000 2.352 711 Y HA -0.145 4.411 4.550 0.010 0.000 0.292 711 Y C 1.278 177.088 175.900 -0.151 0.000 1.136 711 Y CA 1.554 59.556 58.100 -0.164 0.000 1.227 711 Y CB -0.059 38.108 38.460 -0.488 0.000 0.991 711 Y HN 0.406 nan 8.280 nan 0.000 0.545 712 Y N -1.622 118.858 120.300 0.299 0.000 2.531 712 Y HA 0.398 4.954 4.550 0.010 0.000 0.249 712 Y C 1.960 178.011 175.900 0.252 0.000 1.168 712 Y CA -0.140 58.109 58.100 0.248 0.000 1.226 712 Y CB -0.547 38.087 38.460 0.290 0.000 1.177 712 Y HN 0.127 nan 8.280 nan 0.000 0.527 713 A N 0.346 123.365 122.820 0.332 0.000 1.933 713 A HA -0.228 4.099 4.320 0.010 0.000 0.218 713 A C 2.236 179.963 177.584 0.237 0.000 1.175 713 A CA 1.882 54.067 52.037 0.246 0.000 0.628 713 A CB -0.340 18.831 19.000 0.286 0.000 0.814 713 A HN 0.345 nan 8.150 nan 0.000 0.444 714 K N -1.245 119.242 120.400 0.144 0.000 1.987 714 K HA -0.249 4.077 4.320 0.010 0.000 0.216 714 K C 1.708 178.344 176.600 0.060 0.000 1.051 714 K CA 2.213 58.505 56.287 0.009 0.000 0.942 714 K CB -0.479 31.838 32.500 -0.305 0.000 0.722 714 K HN 0.650 nan 8.250 nan 0.000 0.444 715 W N 1.500 122.764 121.300 -0.059 0.000 2.318 715 W HA -0.248 4.418 4.660 0.009 0.000 0.313 715 W C 1.477 177.945 176.519 -0.085 0.000 1.221 715 W CA 2.084 59.398 57.345 -0.052 0.000 1.266 715 W CB -0.416 29.041 29.460 -0.007 0.000 1.150 715 W HN 0.129 nan 8.180 nan 0.000 0.496 716 I N -0.232 120.135 120.570 -0.337 0.000 2.151 716 I HA -0.402 3.774 4.170 0.010 0.000 0.243 716 I C 2.345 178.061 176.117 -0.668 0.000 1.080 716 I CA 2.189 63.047 61.300 -0.737 0.000 1.339 716 I CB -1.126 36.639 38.000 -0.392 0.000 1.039 716 I HN 0.073 nan 8.210 nan 0.000 0.409 717 H N 0.783 119.654 119.070 -0.333 0.000 2.353 717 H HA -0.169 4.393 4.556 0.010 0.000 0.300 717 H C 2.259 177.394 175.328 -0.322 0.000 1.090 717 H CA 1.601 57.484 56.048 -0.275 0.000 1.327 717 H CB -0.036 29.634 29.762 -0.154 0.000 1.383 717 H HN 0.205 nan 8.280 nan 0.000 0.508 718 K N 0.949 121.227 120.400 -0.204 0.000 2.362 718 K HA -0.102 4.224 4.320 0.010 0.000 0.200 718 K C 1.309 177.711 176.600 -0.330 0.000 1.046 718 K CA 0.992 57.153 56.287 -0.209 0.000 0.952 718 K CB 0.128 32.546 32.500 -0.137 0.000 0.753 718 K HN 0.296 nan 8.250 nan 0.000 0.466 719 I N 1.456 121.672 120.570 -0.590 0.000 2.628 719 I HA -0.127 4.049 4.170 0.010 0.000 0.255 719 I C 2.383 178.017 176.117 -0.804 0.000 1.119 719 I CA 0.620 61.493 61.300 -0.712 0.000 1.448 719 I CB -0.611 36.746 38.000 -1.071 0.000 1.133 719 I HN 0.186 nan 8.210 nan 0.000 0.438 720 I N -1.110 118.925 120.570 -0.892 0.000 2.585 720 I HA 0.029 4.205 4.170 0.010 0.000 0.254 720 I C 1.005 176.936 176.117 -0.309 0.000 1.129 720 I CA 0.502 61.219 61.300 -0.971 0.000 1.455 720 I CB -0.563 36.879 38.000 -0.930 0.000 1.111 720 I HN -0.168 nan 8.210 nan 0.000 0.433 721 L N 1.862 122.967 121.223 -0.196 0.000 2.410 721 L HA 0.408 4.754 4.340 0.010 0.000 0.273 721 L C 0.306 177.156 176.870 -0.033 0.000 1.152 721 L CA 1.100 55.910 54.840 -0.049 0.000 0.855 721 L CB 0.641 42.696 42.059 -0.007 0.000 1.129 721 L HN 0.545 nan 8.230 nan 0.000 0.463 722 T N 0.000 114.565 114.554 0.019 0.000 3.816 722 T HA 0.000 4.356 4.350 0.010 0.000 0.228 722 T CA 0.000 62.120 62.100 0.033 0.000 1.349 722 T CB 0.000 68.909 68.868 0.068 0.000 0.612 722 T HN 0.000 nan 8.240 nan 0.000 0.658