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 1dee_1_B DATA FIRST_RESID 501 DATA SEQUENCE QVQLVESGGG VVQPGKSLRL ScAASGFTFS GYGMHWVRQA PGKGLEWVAL DATA SEQUENCE ISYDESNKYY ADSVKGRFTI SRDNSKNTLY LQMNSLRAED TAVYYcAKVK DATA SEQUENCE FYDPTAPNDY WGQGTLVTVS SGSASAPTLF PLVSCENSNP SSTVAVGcLA DATA SEQUENCE QDFLPDSITF SWKYKNNSDI SSTRGFPSVL RGGKYAATSQ VLLPSKDVAQ DATA SEQUENCE GTNEHVVcKV QHPNGNKEKD VPL 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 501 Q HA 0.000 nan 4.340 nan 0.000 0.214 501 Q C 0.000 175.977 176.000 -0.039 0.000 1.003 501 Q CA 0.000 55.791 55.803 -0.019 0.000 1.022 501 Q CB 0.000 28.735 28.738 -0.006 0.000 1.108 502 V N 1.738 121.549 119.914 -0.173 0.000 2.450 502 V HA 0.097 4.251 4.120 0.057 0.000 0.281 502 V C 0.194 176.245 176.094 -0.073 0.000 1.019 502 V CA 0.616 62.789 62.300 -0.211 0.000 1.062 502 V CB 0.465 31.748 31.823 -0.900 0.000 0.979 502 V HN 0.533 nan 8.190 nan 0.000 0.477 503 Q N 4.986 124.836 119.800 0.082 0.000 2.337 503 Q HA 0.690 5.064 4.340 0.057 0.000 0.270 503 Q C -1.635 174.457 176.000 0.153 0.000 1.043 503 Q CA -0.697 55.164 55.803 0.097 0.000 0.794 503 Q CB 1.886 30.668 28.738 0.073 0.000 1.281 503 Q HN 0.726 nan 8.270 nan 0.000 0.446 504 L N 3.507 124.813 121.223 0.140 0.000 2.381 504 L HA 0.671 5.045 4.340 0.057 0.000 0.274 504 L C -1.110 175.831 176.870 0.119 0.000 0.988 504 L CA -1.030 53.893 54.840 0.139 0.000 0.824 504 L CB 2.124 44.261 42.059 0.131 0.000 1.263 504 L HN 0.360 nan 8.230 nan 0.000 0.410 505 V N 2.103 122.074 119.914 0.095 0.000 2.447 505 V HA 0.326 4.480 4.120 0.057 0.000 0.292 505 V C -0.339 175.824 176.094 0.115 0.000 1.021 505 V CA -0.721 61.640 62.300 0.101 0.000 0.850 505 V CB 1.674 33.542 31.823 0.074 0.000 1.005 505 V HN 0.675 nan 8.190 nan 0.000 0.426 506 E N 2.551 122.849 120.200 0.164 0.000 2.318 506 E HA 0.783 5.168 4.350 0.057 0.000 0.265 506 E C 0.030 176.726 176.600 0.161 0.000 1.069 506 E CA -0.174 56.365 56.400 0.231 0.000 0.893 506 E CB 1.479 31.383 29.700 0.340 0.000 1.076 506 E HN 0.889 nan 8.360 nan 0.000 0.414 507 S N -0.883 114.909 115.700 0.153 0.000 2.587 507 S HA 0.681 5.185 4.470 0.057 0.000 0.269 507 S C 0.448 175.081 174.600 0.054 0.000 1.154 507 S CA -0.491 57.761 58.200 0.085 0.000 0.824 507 S CB 1.425 64.666 63.200 0.068 0.000 1.118 507 S HN 0.984 nan 8.310 nan 0.000 0.462 508 G N -0.350 108.458 108.800 0.012 0.000 2.201 508 G HA2 0.086 4.080 3.960 0.057 0.000 0.212 508 G HA3 0.086 4.080 3.960 0.057 0.000 0.212 508 G C 0.653 175.512 174.900 -0.068 0.000 0.994 508 G CA 0.087 45.167 45.100 -0.032 0.000 0.644 508 G HN 1.635 nan 8.290 nan 0.000 0.508 509 G N -0.004 108.769 108.800 -0.044 0.000 2.544 509 G HA2 0.699 4.693 3.960 0.057 0.000 0.242 509 G HA3 0.699 4.693 3.960 0.057 0.000 0.242 509 G C 0.510 175.388 174.900 -0.038 0.000 1.247 509 G CA 0.741 45.811 45.100 -0.049 0.000 0.840 509 G HN 1.577 nan 8.290 nan 0.000 0.578 510 G N -1.644 107.134 108.800 -0.036 0.000 2.428 510 G HA2 0.508 4.502 3.960 0.057 0.000 0.304 510 G HA3 0.508 4.502 3.960 0.057 0.000 0.304 510 G C -1.513 173.381 174.900 -0.010 0.000 1.303 510 G CA -0.373 44.712 45.100 -0.025 0.000 0.825 510 G HN 1.029 nan 8.290 nan 0.000 0.484 511 V N -0.133 119.781 119.914 -0.001 0.000 2.407 511 V HA 0.734 4.888 4.120 0.057 0.000 0.278 511 V C -0.056 176.039 176.094 0.002 0.000 1.037 511 V CA -0.577 61.734 62.300 0.018 0.000 0.900 511 V CB 0.890 32.733 31.823 0.034 0.000 0.983 511 V HN 0.682 nan 8.190 nan 0.000 0.459 512 V N 3.974 123.890 119.914 0.003 0.000 3.012 512 V HA 0.372 4.527 4.120 0.057 0.000 0.307 512 V C -0.529 175.563 176.094 -0.003 0.000 1.166 512 V CA -0.685 61.608 62.300 -0.012 0.000 0.974 512 V CB 2.581 34.382 31.823 -0.037 0.000 1.040 512 V HN 0.961 nan 8.190 nan 0.000 0.428 513 Q N 3.105 122.900 119.800 -0.008 0.000 2.260 513 Q HA 0.397 4.772 4.340 0.057 0.000 0.238 513 Q C -2.447 173.549 176.000 -0.006 0.000 0.948 513 Q CA -1.622 54.178 55.803 -0.005 0.000 0.895 513 Q CB 1.144 29.878 28.738 -0.007 0.000 1.218 513 Q HN 0.438 nan 8.270 nan 0.000 0.470 514 P HA -0.096 nan 4.420 nan 0.000 0.267 514 P C 0.441 177.738 177.300 -0.005 0.000 1.201 514 P CA 1.188 64.289 63.100 0.002 0.000 0.775 514 P CB 0.390 32.092 31.700 0.003 0.000 0.854 515 G N 0.409 109.206 108.800 -0.004 0.000 2.363 515 G HA2 -0.281 3.713 3.960 0.057 0.000 0.238 515 G HA3 -0.281 3.713 3.960 0.057 0.000 0.238 515 G C 0.507 175.393 174.900 -0.023 0.000 1.062 515 G CA 0.485 45.578 45.100 -0.011 0.000 0.629 515 G HN 0.574 nan 8.290 nan 0.000 0.514 516 K N 1.076 121.459 120.400 -0.029 0.000 2.136 516 K HA 0.662 5.016 4.320 0.057 0.000 0.237 516 K C 0.504 177.063 176.600 -0.069 0.000 1.048 516 K CA 0.547 56.806 56.287 -0.045 0.000 0.880 516 K CB 0.518 32.992 32.500 -0.043 0.000 1.105 516 K HN 0.307 nan 8.250 nan 0.000 0.507 517 S N -0.121 115.525 115.700 -0.090 0.000 2.634 517 S HA 0.731 5.236 4.470 0.057 0.000 0.296 517 S C -1.543 172.962 174.600 -0.158 0.000 1.104 517 S CA -0.773 57.346 58.200 -0.134 0.000 0.920 517 S CB 1.525 64.650 63.200 -0.125 0.000 1.111 517 S HN 0.286 nan 8.310 nan 0.000 0.493 518 L N 1.294 122.381 121.223 -0.227 0.000 2.540 518 L HA 0.620 4.994 4.340 0.057 0.000 0.256 518 L C -1.088 175.608 176.870 -0.290 0.000 1.001 518 L CA -0.369 54.330 54.840 -0.236 0.000 0.843 518 L CB 2.121 44.024 42.059 -0.259 0.000 1.436 518 L HN 0.761 nan 8.230 nan 0.000 0.410 519 R N 2.906 123.265 120.500 -0.235 0.000 2.500 519 R HA 0.673 5.047 4.340 0.057 0.000 0.299 519 R C -1.830 174.372 176.300 -0.162 0.000 1.038 519 R CA -0.524 55.447 56.100 -0.215 0.000 0.903 519 R CB 0.963 31.172 30.300 -0.152 0.000 1.177 519 R HN 0.657 nan 8.270 nan 0.000 0.455 520 L N 2.334 123.415 121.223 -0.237 0.000 2.379 520 L HA 0.509 4.883 4.340 0.057 0.000 0.269 520 L C -0.062 176.880 176.870 0.120 0.000 1.084 520 L CA -0.577 54.166 54.840 -0.161 0.000 0.802 520 L CB 1.951 43.705 42.059 -0.508 0.000 1.175 520 L HN 0.628 nan 8.230 nan 0.000 0.448 521 S N 0.196 116.028 115.700 0.219 0.000 2.542 521 S HA 0.482 4.986 4.470 0.057 0.000 0.293 521 S C -1.256 173.508 174.600 0.274 0.000 1.089 521 S CA -0.601 57.740 58.200 0.236 0.000 0.961 521 S CB 1.995 65.302 63.200 0.177 0.000 1.062 521 S HN 0.697 nan 8.310 nan 0.000 0.483 522 c N 3.120 121.798 118.600 0.131 0.000 2.478 522 c HA 0.785 5.389 4.570 0.057 0.000 0.334 522 c C 0.042 174.085 174.090 -0.077 0.000 1.106 522 c CA -0.468 55.897 56.329 0.059 0.000 1.363 522 c CB -1.151 41.297 42.510 -0.104 0.000 1.941 522 c HN 0.975 nan 8.230 nan 0.000 0.436 523 A N 4.874 127.664 122.820 -0.050 0.000 2.302 523 A HA 0.736 5.090 4.320 0.057 0.000 0.295 523 A C 0.463 178.009 177.584 -0.064 0.000 1.235 523 A CA 0.269 52.239 52.037 -0.111 0.000 0.876 523 A CB 0.310 19.273 19.000 -0.062 0.000 1.133 523 A HN 1.730 nan 8.150 nan 0.000 0.533 524 A N 2.638 125.374 122.820 -0.141 0.000 2.295 524 A HA 0.861 5.215 4.320 0.057 0.000 0.318 524 A C 0.368 177.892 177.584 -0.100 0.000 1.134 524 A CA 0.202 52.241 52.037 0.004 0.000 0.827 524 A CB 0.637 19.713 19.000 0.127 0.000 1.136 524 A HN 2.236 nan 8.150 nan 0.000 0.493 525 S N -0.455 115.249 115.700 0.007 0.000 2.567 525 S HA 0.623 5.127 4.470 0.057 0.000 0.270 525 S C 0.294 174.959 174.600 0.108 0.000 1.152 525 S CA 0.366 58.548 58.200 -0.030 0.000 0.835 525 S CB 0.844 64.039 63.200 -0.008 0.000 1.115 525 S HN 2.689 nan 8.310 nan 0.000 0.459 526 G N 0.374 109.211 108.800 0.062 0.000 2.176 526 G HA2 -0.046 3.948 3.960 0.057 0.000 0.253 526 G HA3 -0.046 3.948 3.960 0.057 0.000 0.253 526 G C -0.157 174.880 174.900 0.229 0.000 0.979 526 G CA 0.752 45.924 45.100 0.120 0.000 0.641 526 G HN 2.114 nan 8.290 nan 0.000 0.530 527 F N -2.264 117.694 119.950 0.014 0.000 2.713 527 F HA 0.703 5.264 4.527 0.057 0.000 0.311 527 F C -0.081 175.820 175.800 0.168 0.000 1.141 527 F CA -0.918 57.122 58.000 0.068 0.000 0.939 527 F CB 0.504 39.499 39.000 -0.009 0.000 1.325 527 F HN -0.020 nan 8.300 nan 0.000 0.453 528 T N 3.576 118.288 114.554 0.262 0.000 3.462 528 T HA 0.041 4.425 4.350 0.057 0.000 0.257 528 T C 0.941 175.704 174.700 0.105 0.000 1.015 528 T CA 0.178 62.348 62.100 0.116 0.000 1.135 528 T CB -0.992 67.940 68.868 0.107 0.000 1.061 528 T HN 0.594 nan 8.240 nan 0.000 0.772 529 F N 3.264 122.986 119.950 -0.381 0.000 2.085 529 F HA -0.303 4.258 4.527 0.057 0.000 0.299 529 F C 2.403 178.233 175.800 0.050 0.000 1.096 529 F CA 2.243 60.055 58.000 -0.314 0.000 1.227 529 F CB -0.401 38.350 39.000 -0.414 0.000 0.983 529 F HN 0.534 nan 8.300 nan 0.000 0.482 530 S N -0.563 115.181 115.700 0.073 0.000 2.469 530 S HA -0.058 4.446 4.470 0.057 0.000 0.238 530 S C 2.117 176.742 174.600 0.041 0.000 0.998 530 S CA 0.752 58.980 58.200 0.047 0.000 0.957 530 S CB -1.229 62.031 63.200 0.100 0.000 0.764 530 S HN 0.528 nan 8.310 nan 0.000 0.514 531 G N -0.555 108.188 108.800 -0.095 0.000 2.880 531 G HA2 0.322 4.316 3.960 0.057 0.000 0.209 531 G HA3 0.322 4.316 3.960 0.057 0.000 0.209 531 G C -0.040 174.533 174.900 -0.544 0.000 1.157 531 G CA -0.171 44.730 45.100 -0.331 0.000 0.779 531 G HN 0.532 nan 8.290 nan 0.000 0.539 532 Y N -0.987 119.350 120.300 0.062 0.000 2.562 532 Y HA 0.610 5.194 4.550 0.057 0.000 0.343 532 Y C 0.800 176.723 175.900 0.039 0.000 1.025 532 Y CA -1.086 57.050 58.100 0.061 0.000 1.082 532 Y CB 1.473 39.980 38.460 0.079 0.000 1.264 532 Y HN 0.035 nan 8.280 nan 0.000 0.478 533 G N 1.703 110.665 108.800 0.271 0.000 2.476 533 G HA2 0.583 4.577 3.960 0.057 0.000 0.286 533 G HA3 0.583 4.577 3.960 0.057 0.000 0.286 533 G C -0.813 174.162 174.900 0.125 0.000 1.177 533 G CA -0.679 44.528 45.100 0.178 0.000 0.870 533 G HN 0.321 nan 8.290 nan 0.000 0.528 534 M N 0.621 120.246 119.600 0.041 0.000 2.591 534 M HA 0.429 4.943 4.480 0.057 0.000 0.306 534 M C -0.764 175.514 176.300 -0.037 0.000 1.190 534 M CA -0.591 54.720 55.300 0.019 0.000 0.889 534 M CB 2.233 34.790 32.600 -0.071 0.000 1.728 534 M HN 0.566 nan 8.290 nan 0.000 0.458 535 H N -0.531 118.442 119.070 -0.162 0.000 2.747 535 H HA 0.426 5.016 4.556 0.057 0.000 0.371 535 H C -1.575 173.615 175.328 -0.231 0.000 1.161 535 H CA -0.445 55.563 56.048 -0.066 0.000 1.167 535 H CB 2.241 32.034 29.762 0.051 0.000 1.732 535 H HN 0.662 nan 8.280 nan 0.000 0.544 536 W N 1.669 123.004 121.300 0.059 0.000 2.471 536 W HA 0.453 5.147 4.660 0.057 0.000 0.318 536 W C -0.920 175.614 176.519 0.026 0.000 1.034 536 W CA -0.535 56.858 57.345 0.081 0.000 1.224 536 W CB 1.664 31.204 29.460 0.133 0.000 1.335 536 W HN 0.147 nan 8.180 nan 0.000 0.452 537 V N 4.895 125.036 119.914 0.378 0.000 2.487 537 V HA 0.551 4.705 4.120 0.057 0.000 0.298 537 V C -0.042 176.271 176.094 0.366 0.000 1.028 537 V CA -1.227 61.285 62.300 0.354 0.000 0.860 537 V CB 1.419 33.511 31.823 0.447 0.000 0.991 537 V HN 0.583 nan 8.190 nan 0.000 0.427 538 R N 3.403 123.976 120.500 0.122 0.000 2.720 538 R HA 0.798 5.172 4.340 0.057 0.000 0.272 538 R C -0.782 175.528 176.300 0.018 0.000 0.991 538 R CA -0.879 55.109 56.100 -0.186 0.000 1.010 538 R CB 2.038 31.899 30.300 -0.732 0.000 1.141 538 R HN 0.657 nan 8.270 nan 0.000 0.494 539 Q N 1.738 121.526 119.800 -0.020 0.000 2.337 539 Q HA 0.390 4.764 4.340 0.057 0.000 0.260 539 Q C -1.279 174.733 176.000 0.021 0.000 0.982 539 Q CA -0.554 55.294 55.803 0.076 0.000 0.734 539 Q CB 2.018 30.885 28.738 0.215 0.000 1.272 539 Q HN 0.861 nan 8.270 nan 0.000 0.461 540 A N 4.737 127.572 122.820 0.025 0.000 2.466 540 A HA 0.354 4.708 4.320 0.057 0.000 0.238 540 A C -2.241 175.378 177.584 0.057 0.000 1.074 540 A CA -0.848 51.212 52.037 0.039 0.000 0.774 540 A CB -0.233 18.795 19.000 0.047 0.000 1.015 540 A HN 0.586 nan 8.150 nan 0.000 0.498 541 P HA 0.195 nan 4.420 nan 0.000 0.257 541 P C 0.860 178.206 177.300 0.075 0.000 1.189 541 P CA 2.110 65.256 63.100 0.078 0.000 0.780 541 P CB 0.232 31.996 31.700 0.107 0.000 0.772 542 G N 2.170 111.010 108.800 0.065 0.000 2.160 542 G HA2 -0.262 3.732 3.960 0.057 0.000 0.251 542 G HA3 -0.262 3.732 3.960 0.057 0.000 0.251 542 G C 0.110 175.041 174.900 0.051 0.000 1.008 542 G CA 0.051 45.186 45.100 0.059 0.000 0.724 542 G HN 0.513 nan 8.290 nan 0.000 0.514 543 K N -1.075 119.356 120.400 0.051 0.000 2.197 543 K HA 0.697 5.051 4.320 0.057 0.000 0.247 543 K C 0.944 177.570 176.600 0.045 0.000 1.077 543 K CA -0.584 55.731 56.287 0.046 0.000 0.882 543 K CB 0.918 33.446 32.500 0.048 0.000 1.396 543 K HN 0.268 nan 8.250 nan 0.000 0.482 544 G N 0.408 109.234 108.800 0.043 0.000 2.563 544 G HA2 0.397 4.391 3.960 0.057 0.000 0.283 544 G HA3 0.397 4.391 3.960 0.057 0.000 0.283 544 G C -0.359 174.582 174.900 0.068 0.000 1.309 544 G CA -0.762 44.364 45.100 0.043 0.000 1.022 544 G HN 0.287 nan 8.290 nan 0.000 0.501 545 L N -0.171 121.098 121.223 0.076 0.000 2.371 545 L HA 0.409 4.783 4.340 0.057 0.000 0.272 545 L C 0.352 177.318 176.870 0.159 0.000 1.124 545 L CA -0.100 54.821 54.840 0.135 0.000 0.816 545 L CB 1.154 43.289 42.059 0.127 0.000 1.129 545 L HN 0.587 nan 8.230 nan 0.000 0.448 546 E N 2.215 122.528 120.200 0.188 0.000 2.246 546 E HA 0.148 4.532 4.350 0.057 0.000 0.266 546 E C -1.617 175.140 176.600 0.262 0.000 0.880 546 E CA -0.803 55.712 56.400 0.193 0.000 0.762 546 E CB 1.336 31.103 29.700 0.112 0.000 1.180 546 E HN 0.476 nan 8.360 nan 0.000 0.416 547 W N 5.924 127.306 121.300 0.136 0.000 2.304 547 W HA 0.224 4.918 4.660 0.057 0.000 0.313 547 W C -0.316 176.303 176.519 0.168 0.000 1.323 547 W CA -0.096 57.350 57.345 0.169 0.000 1.223 547 W CB 0.993 30.542 29.460 0.148 0.000 1.237 547 W HN 0.421 nan 8.180 nan 0.000 0.535 548 V N 5.086 124.663 119.914 -0.562 0.000 2.627 548 V HA 0.460 4.614 4.120 0.057 0.000 0.239 548 V C 0.858 176.396 176.094 -0.927 0.000 1.077 548 V CA 1.079 63.084 62.300 -0.493 0.000 1.103 548 V CB -0.716 31.101 31.823 -0.011 0.000 0.802 548 V HN 0.719 nan 8.190 nan 0.000 0.482 549 A N 0.061 122.274 122.820 -1.011 0.000 2.566 549 A HA 0.759 5.113 4.320 0.057 0.000 0.290 549 A C -2.093 175.326 177.584 -0.274 0.000 1.071 549 A CA -0.398 51.205 52.037 -0.724 0.000 0.658 549 A CB 1.573 20.463 19.000 -0.183 0.000 1.285 549 A HN 0.599 nan 8.150 nan 0.000 0.427 550 L N -1.027 120.142 121.223 -0.091 0.000 2.415 550 L HA 0.968 5.342 4.340 0.057 0.000 0.256 550 L C -0.868 175.924 176.870 -0.130 0.000 1.010 550 L CA -0.603 54.125 54.840 -0.187 0.000 0.826 550 L CB 1.930 43.782 42.059 -0.345 0.000 1.405 550 L HN 0.939 nan 8.230 nan 0.000 0.410 551 I N 1.479 121.983 120.570 -0.111 0.000 2.607 551 I HA 0.573 4.777 4.170 0.057 0.000 0.290 551 I C -0.170 175.952 176.117 0.010 0.000 1.129 551 I CA -0.266 61.006 61.300 -0.046 0.000 1.042 551 I CB 2.321 40.328 38.000 0.011 0.000 1.242 551 I HN 1.051 nan 8.210 nan 0.000 0.421 552 S N 5.453 121.180 115.700 0.045 0.000 2.584 552 S HA 0.028 4.532 4.470 0.057 0.000 0.270 552 S C 1.031 175.716 174.600 0.141 0.000 1.346 552 S CA -0.070 58.225 58.200 0.159 0.000 1.018 552 S CB 0.583 63.894 63.200 0.185 0.000 0.899 552 S HN 0.735 nan 8.310 nan 0.000 0.542 553 Y N 1.056 121.382 120.300 0.043 0.000 2.207 553 Y HA -0.094 4.490 4.550 0.057 0.000 0.287 553 Y C 1.301 177.192 175.900 -0.015 0.000 1.156 553 Y CA 1.498 59.583 58.100 -0.024 0.000 1.182 553 Y CB -1.195 37.243 38.460 -0.036 0.000 0.979 553 Y HN 0.693 nan 8.280 nan 0.000 0.521 554 D N -0.070 119.799 120.400 -0.886 0.000 2.325 554 D HA -0.027 4.647 4.640 0.057 0.000 0.225 554 D C 0.356 176.492 176.300 -0.273 0.000 1.096 554 D CA 0.515 54.093 54.000 -0.703 0.000 0.844 554 D CB -0.620 39.662 40.800 -0.864 0.000 0.925 554 D HN 0.683 nan 8.370 nan 0.000 0.513 555 E N -0.962 119.147 120.200 -0.151 0.000 3.547 555 E HA -0.317 4.067 4.350 0.057 0.000 0.300 555 E C 1.193 177.758 176.600 -0.058 0.000 0.857 555 E CA 1.009 57.374 56.400 -0.060 0.000 1.039 555 E CB -1.880 27.805 29.700 -0.026 0.000 1.524 555 E HN 0.504 nan 8.360 nan 0.000 0.457 556 S N 0.282 115.938 115.700 -0.073 0.000 2.335 556 S HA -0.139 4.365 4.470 0.057 0.000 0.217 556 S C 0.747 175.302 174.600 -0.074 0.000 1.032 556 S CA 0.979 59.148 58.200 -0.052 0.000 0.985 556 S CB -0.177 63.006 63.200 -0.028 0.000 0.896 556 S HN 0.341 nan 8.310 nan 0.000 0.445 557 N N 2.357 121.008 118.700 -0.081 0.000 2.434 557 N HA 0.401 5.175 4.740 0.057 0.000 0.272 557 N C -1.190 174.127 175.510 -0.322 0.000 1.040 557 N CA -0.463 52.451 53.050 -0.226 0.000 0.956 557 N CB 0.818 39.248 38.487 -0.096 0.000 1.108 557 N HN 0.523 nan 8.380 nan 0.000 0.481 558 K N 1.705 121.777 120.400 -0.547 0.000 2.565 558 K HA 0.361 4.716 4.320 0.057 0.000 0.249 558 K C -1.766 174.423 176.600 -0.685 0.000 0.958 558 K CA -0.755 55.244 56.287 -0.481 0.000 0.806 558 K CB 1.142 33.481 32.500 -0.268 0.000 1.194 558 K HN 0.350 nan 8.250 nan 0.000 0.434 559 Y N 1.423 121.571 120.300 -0.253 0.000 2.485 559 Y HA 0.495 5.079 4.550 0.057 0.000 0.345 559 Y C -0.697 175.020 175.900 -0.305 0.000 0.998 559 Y CA -0.899 57.143 58.100 -0.096 0.000 1.059 559 Y CB 1.700 40.276 38.460 0.193 0.000 1.234 559 Y HN 0.468 nan 8.280 nan 0.000 0.461 560 Y N -0.066 120.431 120.300 0.329 0.000 2.570 560 Y HA 0.737 5.321 4.550 0.057 0.000 0.345 560 Y C -0.015 175.961 175.900 0.126 0.000 1.014 560 Y CA -1.779 56.349 58.100 0.047 0.000 1.063 560 Y CB 1.452 39.921 38.460 0.015 0.000 1.272 560 Y HN 0.698 nan 8.280 nan 0.000 0.477 561 A N 0.946 123.808 122.820 0.071 0.000 2.371 561 A HA 0.150 4.504 4.320 0.057 0.000 0.257 561 A C 0.854 178.518 177.584 0.134 0.000 1.089 561 A CA -0.268 51.889 52.037 0.200 0.000 0.794 561 A CB 0.037 19.079 19.000 0.070 0.000 1.029 561 A HN 0.941 nan 8.150 nan 0.000 0.488 562 D N 1.589 122.078 120.400 0.148 0.000 2.172 562 D HA -0.210 4.464 4.640 0.057 0.000 0.196 562 D C 2.094 178.406 176.300 0.020 0.000 0.999 562 D CA 2.094 56.148 54.000 0.089 0.000 0.856 562 D CB -0.154 40.697 40.800 0.084 0.000 0.934 562 D HN 0.720 nan 8.370 nan 0.000 0.453 563 S N 0.606 116.301 115.700 -0.009 0.000 2.423 563 S HA -0.101 4.403 4.470 0.057 0.000 0.231 563 S C 2.163 176.667 174.600 -0.160 0.000 1.014 563 S CA 1.116 59.279 58.200 -0.063 0.000 0.965 563 S CB -0.321 62.844 63.200 -0.058 0.000 0.785 563 S HN 0.315 nan 8.310 nan 0.000 0.495 564 V N -1.616 118.154 119.914 -0.241 0.000 3.643 564 V HA 0.357 4.511 4.120 0.057 0.000 0.280 564 V C 0.655 176.600 176.094 -0.249 0.000 1.351 564 V CA -0.379 61.651 62.300 -0.450 0.000 1.073 564 V CB -0.686 30.579 31.823 -0.931 0.000 0.863 564 V HN 0.375 nan 8.190 nan 0.000 0.436 565 K N 1.607 121.933 120.400 -0.124 0.000 2.437 565 K HA 0.279 4.633 4.320 0.057 0.000 0.277 565 K C 1.218 177.742 176.600 -0.127 0.000 1.073 565 K CA 1.316 57.536 56.287 -0.111 0.000 1.105 565 K CB -0.109 32.405 32.500 0.023 0.000 0.881 565 K HN 0.857 nan 8.250 nan 0.000 0.475 566 G N 4.652 113.330 108.800 -0.204 0.000 2.317 566 G HA2 -0.297 3.697 3.960 0.057 0.000 0.227 566 G HA3 -0.297 3.697 3.960 0.057 0.000 0.227 566 G C 1.048 175.895 174.900 -0.087 0.000 1.042 566 G CA 0.293 45.319 45.100 -0.123 0.000 0.623 566 G HN 0.688 nan 8.290 nan 0.000 0.509 567 R N -0.799 119.677 120.500 -0.041 0.000 2.087 567 R HA 0.374 4.748 4.340 0.057 0.000 0.216 567 R C 0.825 177.233 176.300 0.181 0.000 1.114 567 R CA 0.605 56.756 56.100 0.085 0.000 1.002 567 R CB -0.032 30.376 30.300 0.180 0.000 0.903 567 R HN 0.286 nan 8.270 nan 0.000 0.445 568 F N 0.790 120.608 119.950 -0.220 0.000 2.370 568 F HA 0.347 4.908 4.527 0.057 0.000 0.319 568 F C 0.374 175.984 175.800 -0.318 0.000 1.129 568 F CA -0.566 57.306 58.000 -0.213 0.000 1.109 568 F CB 1.322 40.243 39.000 -0.132 0.000 1.262 568 F HN -0.249 nan 8.300 nan 0.000 0.534 569 T N 2.523 117.104 114.554 0.045 0.000 3.237 569 T HA 0.387 4.771 4.350 0.057 0.000 0.319 569 T C -0.896 173.979 174.700 0.291 0.000 1.037 569 T CA -0.423 61.736 62.100 0.099 0.000 1.048 569 T CB 1.243 70.115 68.868 0.006 0.000 1.081 569 T HN 0.469 nan 8.240 nan 0.000 0.455 570 I N 3.552 124.439 120.570 0.529 0.000 2.488 570 I HA 0.780 4.984 4.170 0.057 0.000 0.299 570 I C -0.104 176.184 176.117 0.285 0.000 0.984 570 I CA 0.084 61.609 61.300 0.375 0.000 1.250 570 I CB 1.037 39.233 38.000 0.326 0.000 1.389 570 I HN 0.827 nan 8.210 nan 0.000 0.488 571 S N 6.556 122.444 115.700 0.314 0.000 2.611 571 S HA 0.689 5.193 4.470 0.057 0.000 0.268 571 S C -1.202 173.602 174.600 0.340 0.000 1.156 571 S CA -1.081 57.290 58.200 0.284 0.000 0.817 571 S CB 2.024 65.385 63.200 0.270 0.000 1.122 571 S HN 0.892 nan 8.310 nan 0.000 0.466 572 R N 0.120 120.800 120.500 0.300 0.000 2.707 572 R HA 0.639 5.013 4.340 0.057 0.000 0.272 572 R C -2.202 174.252 176.300 0.257 0.000 1.011 572 R CA -0.742 55.530 56.100 0.286 0.000 0.893 572 R CB 1.546 32.069 30.300 0.370 0.000 1.233 572 R HN 0.608 nan 8.270 nan 0.000 0.464 573 D N 1.571 122.072 120.400 0.169 0.000 2.432 573 D HA 0.168 4.843 4.640 0.057 0.000 0.265 573 D C -0.272 176.057 176.300 0.048 0.000 1.160 573 D CA -0.442 53.636 54.000 0.130 0.000 0.911 573 D CB 0.892 41.789 40.800 0.162 0.000 1.052 573 D HN 0.502 nan 8.370 nan 0.000 0.508 574 N N 0.806 119.600 118.700 0.156 0.000 2.348 574 N HA -0.126 4.648 4.740 0.057 0.000 0.185 574 N C 1.390 176.939 175.510 0.065 0.000 1.019 574 N CA 0.728 53.900 53.050 0.204 0.000 0.880 574 N CB 0.291 38.894 38.487 0.192 0.000 0.965 574 N HN 0.314 nan 8.380 nan 0.000 0.437 575 S N 0.554 116.265 115.700 0.019 0.000 2.395 575 S HA 0.068 4.572 4.470 0.057 0.000 0.225 575 S C 1.598 176.165 174.600 -0.054 0.000 1.027 575 S CA 0.671 58.866 58.200 -0.008 0.000 0.965 575 S CB 0.152 63.354 63.200 0.003 0.000 0.812 575 S HN 0.328 nan 8.310 nan 0.000 0.482 576 K N 1.034 121.384 120.400 -0.084 0.000 2.393 576 K HA 0.225 4.580 4.320 0.057 0.000 0.193 576 K C -0.324 176.111 176.600 -0.275 0.000 1.026 576 K CA -0.087 56.126 56.287 -0.125 0.000 1.064 576 K CB -0.094 32.367 32.500 -0.065 0.000 0.833 576 K HN 0.322 nan 8.250 nan 0.000 0.521 577 N N 1.360 119.804 118.700 -0.426 0.000 2.738 577 N HA -0.137 4.638 4.740 0.057 0.000 0.249 577 N C -1.297 173.501 175.510 -1.187 0.000 1.047 577 N CA 0.369 52.870 53.050 -0.915 0.000 0.707 577 N CB -0.710 37.471 38.487 -0.510 0.000 0.937 577 N HN 0.081 nan 8.380 nan 0.000 0.545 578 T N 0.803 114.747 114.554 -1.016 0.000 2.886 578 T HA 0.543 4.928 4.350 0.057 0.000 0.292 578 T C -0.422 173.865 174.700 -0.688 0.000 1.012 578 T CA -0.588 61.050 62.100 -0.771 0.000 0.982 578 T CB 2.455 70.995 68.868 -0.548 0.000 1.018 578 T HN 0.221 nan 8.240 nan 0.000 0.451 579 L N 3.218 124.188 121.223 -0.421 0.000 2.334 579 L HA 0.768 5.143 4.340 0.057 0.000 0.275 579 L C -1.739 175.022 176.870 -0.182 0.000 1.036 579 L CA -0.357 54.433 54.840 -0.083 0.000 0.807 579 L CB 0.722 42.849 42.059 0.113 0.000 1.231 579 L HN 0.598 nan 8.230 nan 0.000 0.438 580 Y N 4.117 124.665 120.300 0.412 0.000 2.570 580 Y HA 0.744 5.328 4.550 0.057 0.000 0.345 580 Y C -0.999 175.086 175.900 0.308 0.000 1.014 580 Y CA -0.957 57.337 58.100 0.324 0.000 1.063 580 Y CB 1.978 40.517 38.460 0.133 0.000 1.272 580 Y HN 0.545 nan 8.280 nan 0.000 0.477 581 L N 2.334 123.607 121.223 0.084 0.000 2.541 581 L HA 0.485 4.859 4.340 0.057 0.000 0.266 581 L C -1.376 175.289 176.870 -0.341 0.000 0.966 581 L CA -0.578 54.078 54.840 -0.306 0.000 0.871 581 L CB 1.635 42.986 42.059 -1.181 0.000 1.232 581 L HN 0.648 nan 8.230 nan 0.000 0.408 582 Q N 4.712 124.374 119.800 -0.230 0.000 2.296 582 Q HA 0.633 5.008 4.340 0.057 0.000 0.257 582 Q C -1.302 174.412 176.000 -0.476 0.000 0.942 582 Q CA 0.245 55.879 55.803 -0.282 0.000 0.939 582 Q CB 1.205 29.849 28.738 -0.156 0.000 1.198 582 Q HN 0.672 nan 8.270 nan 0.000 0.429 583 M N 4.165 123.381 119.600 -0.640 0.000 2.072 583 M HA 0.473 4.988 4.480 0.057 0.000 0.331 583 M C -0.817 175.213 176.300 -0.451 0.000 1.004 583 M CA -0.629 54.097 55.300 -0.956 0.000 0.952 583 M CB 1.165 33.018 32.600 -1.246 0.000 1.511 583 M HN 0.470 nan 8.290 nan 0.000 0.422 584 N N 0.747 119.303 118.700 -0.241 0.000 2.432 584 N HA 0.427 5.201 4.740 0.057 0.000 0.292 584 N C -0.201 175.298 175.510 -0.019 0.000 1.193 584 N CA -0.371 52.613 53.050 -0.111 0.000 0.878 584 N CB 1.825 40.264 38.487 -0.079 0.000 1.252 584 N HN 0.678 nan 8.380 nan 0.000 0.520 585 S N -0.494 115.195 115.700 -0.019 0.000 3.614 585 S HA -0.172 4.332 4.470 0.057 0.000 0.360 585 S C 0.309 174.935 174.600 0.044 0.000 1.023 585 S CA 0.098 58.304 58.200 0.011 0.000 1.114 585 S CB -1.804 61.409 63.200 0.022 0.000 0.907 585 S HN 0.437 nan 8.310 nan 0.000 0.470 586 L N 1.080 122.316 121.223 0.023 0.000 2.540 586 L HA 0.108 4.483 4.340 0.057 0.000 0.276 586 L C 1.195 178.098 176.870 0.054 0.000 1.212 586 L CA 0.789 55.662 54.840 0.054 0.000 0.893 586 L CB 0.120 42.177 42.059 -0.004 0.000 1.138 586 L HN 0.368 nan 8.230 nan 0.000 0.491 587 R N 2.036 122.584 120.500 0.080 0.000 2.828 587 R HA 0.478 4.853 4.340 0.057 0.000 0.264 587 R C 0.870 177.206 176.300 0.060 0.000 1.022 587 R CA -0.391 55.742 56.100 0.055 0.000 1.021 587 R CB 1.166 31.495 30.300 0.049 0.000 1.163 587 R HN 0.697 nan 8.270 nan 0.000 0.494 588 A N 1.242 124.086 122.820 0.041 0.000 1.978 588 A HA -0.212 4.142 4.320 0.057 0.000 0.220 588 A C 1.568 179.187 177.584 0.059 0.000 1.170 588 A CA 1.649 53.710 52.037 0.040 0.000 0.636 588 A CB -0.525 18.485 19.000 0.016 0.000 0.810 588 A HN 0.873 nan 8.150 nan 0.000 0.448 589 E N 0.297 120.530 120.200 0.056 0.000 2.219 589 E HA -0.194 4.191 4.350 0.057 0.000 0.198 589 E C 0.648 177.304 176.600 0.092 0.000 0.998 589 E CA 1.151 57.587 56.400 0.060 0.000 0.818 589 E CB -0.244 29.482 29.700 0.044 0.000 0.741 589 E HN 0.592 nan 8.360 nan 0.000 0.477 590 D N 0.693 121.174 120.400 0.136 0.000 2.349 590 D HA -0.023 4.651 4.640 0.057 0.000 0.224 590 D C 0.030 176.491 176.300 0.269 0.000 1.029 590 D CA 0.458 54.600 54.000 0.238 0.000 0.879 590 D CB -0.036 40.967 40.800 0.338 0.000 0.906 590 D HN -0.000 nan 8.370 nan 0.000 0.528 591 T N 1.498 116.158 114.554 0.178 0.000 2.817 591 T HA 0.434 4.818 4.350 0.057 0.000 0.295 591 T C 0.293 175.086 174.700 0.155 0.000 0.958 591 T CA 0.019 62.224 62.100 0.176 0.000 1.157 591 T CB 0.842 69.796 68.868 0.143 0.000 0.898 591 T HN 0.199 nan 8.240 nan 0.000 0.536 592 A N 3.091 126.016 122.820 0.174 0.000 2.452 592 A HA 0.556 4.911 4.320 0.057 0.000 0.294 592 A C -1.175 176.425 177.584 0.028 0.000 1.010 592 A CA -0.814 51.244 52.037 0.035 0.000 0.613 592 A CB 0.647 19.569 19.000 -0.130 0.000 1.363 592 A HN 0.550 nan 8.150 nan 0.000 0.463 593 V N 1.214 121.073 119.914 -0.092 0.000 2.432 593 V HA 0.420 4.574 4.120 0.057 0.000 0.275 593 V C -1.048 174.856 176.094 -0.316 0.000 1.043 593 V CA 0.066 62.280 62.300 -0.144 0.000 0.925 593 V CB 0.614 32.286 31.823 -0.251 0.000 0.985 593 V HN 0.641 nan 8.190 nan 0.000 0.466 594 Y N 4.707 124.931 120.300 -0.127 0.000 2.328 594 Y HA 0.565 5.149 4.550 0.057 0.000 0.337 594 Y C -0.274 175.691 175.900 0.108 0.000 1.008 594 Y CA -0.485 57.656 58.100 0.069 0.000 1.129 594 Y CB 1.056 39.581 38.460 0.107 0.000 1.185 594 Y HN 0.519 nan 8.280 nan 0.000 0.476 595 Y N 1.730 122.344 120.300 0.523 0.000 2.409 595 Y HA 0.541 5.125 4.550 0.057 0.000 0.339 595 Y C 0.023 176.063 175.900 0.233 0.000 1.033 595 Y CA -1.535 56.812 58.100 0.412 0.000 1.094 595 Y CB 1.340 40.092 38.460 0.487 0.000 1.210 595 Y HN 0.670 nan 8.280 nan 0.000 0.456 596 c N 0.811 119.430 118.600 0.031 0.000 2.382 596 c HA 0.999 5.603 4.570 0.057 0.000 0.327 596 c C -0.076 173.797 174.090 -0.361 0.000 1.250 596 c CA -0.878 55.108 56.329 -0.572 0.000 1.707 596 c CB -0.026 41.853 42.510 -1.051 0.000 2.272 596 c HN 0.988 nan 8.230 nan 0.000 0.506 597 A N 3.327 125.858 122.820 -0.482 0.000 2.371 597 A HA 0.746 5.100 4.320 0.057 0.000 0.311 597 A C -0.489 176.870 177.584 -0.376 0.000 1.068 597 A CA -0.562 51.097 52.037 -0.628 0.000 0.744 597 A CB 0.943 19.163 19.000 -1.300 0.000 1.239 597 A HN 1.045 nan 8.150 nan 0.000 0.435 598 K N 1.841 122.041 120.400 -0.333 0.000 2.144 598 K HA 0.581 4.935 4.320 0.057 0.000 0.270 598 K C -0.071 176.347 176.600 -0.304 0.000 1.005 598 K CA -0.407 55.721 56.287 -0.264 0.000 0.932 598 K CB 1.038 33.273 32.500 -0.442 0.000 1.021 598 K HN 0.734 nan 8.250 nan 0.000 0.462 599 V N 0.794 120.580 119.914 -0.213 0.000 2.863 599 V HA 0.256 4.410 4.120 0.057 0.000 0.307 599 V C 1.239 177.137 176.094 -0.326 0.000 1.061 599 V CA -0.560 61.586 62.300 -0.257 0.000 1.024 599 V CB 1.561 33.318 31.823 -0.111 0.000 1.049 599 V HN 1.015 nan 8.190 nan 0.000 0.471 600 K N 1.282 121.414 120.400 -0.446 0.000 2.103 600 K HA 0.104 4.458 4.320 0.057 0.000 0.204 600 K C 0.147 176.626 176.600 -0.202 0.000 1.052 600 K CA 1.391 57.410 56.287 -0.448 0.000 0.945 600 K CB 0.069 32.188 32.500 -0.635 0.000 0.722 600 K HN 0.797 nan 8.250 nan 0.000 0.443 601 F N -3.525 116.478 119.950 0.089 0.000 2.745 601 F HA 0.229 4.790 4.527 0.057 0.000 0.316 601 F C -1.040 174.860 175.800 0.166 0.000 1.155 601 F CA -2.027 56.078 58.000 0.175 0.000 0.937 601 F CB 0.063 39.123 39.000 0.100 0.000 1.361 601 F HN -0.208 nan 8.300 nan 0.000 0.472 602 Y N 1.802 122.308 120.300 0.342 0.000 2.532 602 Y HA 0.462 5.046 4.550 0.057 0.000 0.337 602 Y C -0.977 175.031 175.900 0.181 0.000 1.274 602 Y CA -0.132 58.045 58.100 0.129 0.000 1.817 602 Y CB -0.820 37.593 38.460 -0.079 0.000 1.769 602 Y HN 0.720 nan 8.280 nan 0.000 0.447 603 D N 4.031 124.426 120.400 -0.008 0.000 2.803 603 D HA 0.290 4.965 4.640 0.057 0.000 0.218 603 D C -2.184 174.095 176.300 -0.036 0.000 1.245 603 D CA -1.696 52.270 54.000 -0.057 0.000 0.821 603 D CB 2.093 43.029 40.800 0.227 0.000 1.626 603 D HN 0.094 nan 8.370 nan 0.000 0.487 604 P HA -0.093 nan 4.420 nan 0.000 0.218 604 P C 0.945 178.225 177.300 -0.034 0.000 1.148 604 P CA 1.248 64.319 63.100 -0.049 0.000 0.822 604 P CB 0.023 31.681 31.700 -0.070 0.000 0.784 605 T N -4.103 110.444 114.554 -0.012 0.000 3.144 605 T HA 0.442 4.826 4.350 0.057 0.000 0.249 605 T C 0.790 175.471 174.700 -0.032 0.000 1.089 605 T CA -0.317 61.767 62.100 -0.025 0.000 0.989 605 T CB -0.773 68.095 68.868 0.000 0.000 0.992 605 T HN 0.055 nan 8.240 nan 0.000 0.540 606 A N 3.734 126.523 122.820 -0.052 0.000 2.540 606 A HA 0.480 4.834 4.320 0.057 0.000 0.239 606 A C -1.750 175.605 177.584 -0.383 0.000 1.061 606 A CA -1.169 50.651 52.037 -0.361 0.000 0.758 606 A CB -0.091 18.602 19.000 -0.511 0.000 0.991 606 A HN 0.443 nan 8.150 nan 0.000 0.502 607 P HA 0.108 nan 4.420 nan 0.000 0.277 607 P C -0.857 176.236 177.300 -0.346 0.000 1.240 607 P CA -0.631 62.282 63.100 -0.311 0.000 0.798 607 P CB 0.641 32.197 31.700 -0.240 0.000 0.979 608 N N 2.687 121.223 118.700 -0.273 0.000 2.402 608 N HA -0.013 4.761 4.740 0.057 0.000 0.259 608 N C 0.830 176.243 175.510 -0.162 0.000 1.167 608 N CA 0.077 52.931 53.050 -0.328 0.000 0.949 608 N CB 0.476 38.678 38.487 -0.475 0.000 1.212 608 N HN 0.497 nan 8.380 nan 0.000 0.493 609 D N 0.894 121.126 120.400 -0.280 0.000 2.249 609 D HA -0.132 4.542 4.640 0.057 0.000 0.205 609 D C -0.249 175.717 176.300 -0.556 0.000 0.962 609 D CA 1.114 54.884 54.000 -0.383 0.000 0.860 609 D CB 0.003 40.535 40.800 -0.447 0.000 0.955 609 D HN 0.350 nan 8.370 nan 0.000 0.505 610 Y N -1.037 119.165 120.300 -0.164 0.000 2.373 610 Y HA 0.413 4.997 4.550 0.057 0.000 0.336 610 Y C -0.826 175.015 175.900 -0.099 0.000 0.979 610 Y CA -1.242 56.802 58.100 -0.093 0.000 1.080 610 Y CB 1.318 39.621 38.460 -0.261 0.000 1.190 610 Y HN -0.225 nan 8.280 nan 0.000 0.446 611 W N 1.312 122.603 121.300 -0.015 0.000 2.639 611 W HA 0.731 5.425 4.660 0.057 0.000 0.347 611 W C 0.425 176.981 176.519 0.062 0.000 1.067 611 W CA -1.040 56.292 57.345 -0.023 0.000 1.218 611 W CB 1.474 30.845 29.460 -0.148 0.000 1.393 611 W HN 0.662 nan 8.180 nan 0.000 0.557 612 G N 0.510 109.520 108.800 0.350 0.000 2.535 612 G HA2 0.160 4.154 3.960 0.057 0.000 0.303 612 G HA3 0.160 4.154 3.960 0.057 0.000 0.303 612 G C 0.346 175.522 174.900 0.459 0.000 1.237 612 G CA -0.337 44.956 45.100 0.322 0.000 0.986 612 G HN 0.427 nan 8.290 nan 0.000 0.494 613 Q N -0.468 119.535 119.800 0.339 0.000 2.167 613 Q HA 0.125 4.499 4.340 0.057 0.000 0.202 613 Q C 1.366 177.565 176.000 0.332 0.000 0.970 613 Q CA 1.258 57.256 55.803 0.325 0.000 0.855 613 Q CB -0.220 28.633 28.738 0.192 0.000 0.911 613 Q HN 1.175 nan 8.270 nan 0.000 0.438 614 G N 0.565 109.498 108.800 0.221 0.000 2.675 614 G HA2 -0.145 3.850 3.960 0.057 0.000 0.686 614 G HA3 -0.145 3.850 3.960 0.057 0.000 0.686 614 G C -0.510 174.399 174.900 0.015 0.000 1.215 614 G CA -0.230 44.833 45.100 -0.062 0.000 0.777 614 G HN 0.181 nan 8.290 nan 0.000 0.638 615 T N 0.140 114.725 114.554 0.052 0.000 2.841 615 T HA 0.681 5.065 4.350 0.057 0.000 0.283 615 T C 0.245 174.995 174.700 0.082 0.000 1.000 615 T CA -0.917 61.226 62.100 0.071 0.000 0.977 615 T CB 2.257 71.175 68.868 0.084 0.000 0.979 615 T HN 0.990 nan 8.240 nan 0.000 0.446 616 L N 3.316 124.571 121.223 0.053 0.000 2.319 616 L HA 0.481 4.855 4.340 0.057 0.000 0.280 616 L C -0.948 175.971 176.870 0.081 0.000 1.099 616 L CA -0.416 54.465 54.840 0.068 0.000 0.828 616 L CB 0.986 43.065 42.059 0.034 0.000 1.150 616 L HN 0.583 nan 8.230 nan 0.000 0.442 617 V N 4.426 124.424 119.914 0.141 0.000 2.325 617 V HA 0.238 4.392 4.120 0.057 0.000 0.280 617 V C -0.003 176.162 176.094 0.118 0.000 1.016 617 V CA -0.462 61.893 62.300 0.092 0.000 0.818 617 V CB 1.790 33.663 31.823 0.082 0.000 1.019 617 V HN 0.805 nan 8.190 nan 0.000 0.434 618 T N 4.725 119.328 114.554 0.083 0.000 2.738 618 T HA 0.438 4.822 4.350 0.057 0.000 0.298 618 T C -0.113 174.634 174.700 0.079 0.000 0.962 618 T CA -0.274 61.891 62.100 0.108 0.000 0.972 618 T CB 1.261 70.205 68.868 0.126 0.000 0.928 618 T HN 0.265 nan 8.240 nan 0.000 0.474 619 V N 3.727 123.689 119.914 0.081 0.000 2.311 619 V HA 0.648 4.803 4.120 0.057 0.000 0.275 619 V C 0.145 176.262 176.094 0.039 0.000 1.022 619 V CA -0.398 61.932 62.300 0.051 0.000 0.830 619 V CB 1.072 32.927 31.823 0.054 0.000 1.012 619 V HN 0.903 nan 8.190 nan 0.000 0.452 620 S N 2.779 118.493 115.700 0.024 0.000 2.564 620 S HA 0.443 4.947 4.470 0.057 0.000 0.274 620 S C 0.950 175.548 174.600 -0.003 0.000 1.124 620 S CA 0.101 58.301 58.200 0.001 0.000 0.869 620 S CB 2.277 65.471 63.200 -0.010 0.000 1.105 620 S HN 0.754 nan 8.310 nan 0.000 0.472 621 S N 2.092 117.784 115.700 -0.015 0.000 2.496 621 S HA 0.241 4.745 4.470 0.057 0.000 0.224 621 S C 1.161 175.754 174.600 -0.011 0.000 0.996 621 S CA 0.155 58.348 58.200 -0.012 0.000 0.927 621 S CB -0.651 62.540 63.200 -0.015 0.000 0.774 621 S HN 0.984 nan 8.310 nan 0.000 0.524 622 G N 1.334 110.124 108.800 -0.018 0.000 2.634 622 G HA2 0.457 4.451 3.960 0.057 0.000 0.255 622 G HA3 0.457 4.451 3.960 0.057 0.000 0.255 622 G C -0.470 174.434 174.900 0.006 0.000 1.205 622 G CA -0.535 44.558 45.100 -0.012 0.000 0.884 622 G HN 0.344 nan 8.290 nan 0.000 0.549 623 S N -0.501 115.207 115.700 0.014 0.000 2.578 623 S HA 0.609 5.113 4.470 0.057 0.000 0.283 623 S C 0.543 175.172 174.600 0.049 0.000 1.195 623 S CA -0.278 57.938 58.200 0.025 0.000 1.050 623 S CB 1.695 64.908 63.200 0.021 0.000 1.012 623 S HN 1.045 nan 8.310 nan 0.000 0.511 624 A N 2.421 125.278 122.820 0.062 0.000 2.520 624 A HA 0.516 4.870 4.320 0.057 0.000 0.245 624 A C 0.502 178.154 177.584 0.114 0.000 1.072 624 A CA -0.251 51.849 52.037 0.105 0.000 0.761 624 A CB -0.418 18.634 19.000 0.087 0.000 1.004 624 A HN 1.037 nan 8.150 nan 0.000 0.499 625 S N 0.702 116.503 115.700 0.168 0.000 2.570 625 S HA 0.797 5.301 4.470 0.057 0.000 0.270 625 S C -0.333 174.351 174.600 0.139 0.000 1.149 625 S CA -0.275 58.001 58.200 0.127 0.000 0.837 625 S CB 1.288 64.528 63.200 0.068 0.000 1.124 625 S HN 1.928 nan 8.310 nan 0.000 0.465 626 A N 1.972 124.831 122.820 0.065 0.000 2.322 626 A HA 0.807 5.161 4.320 0.057 0.000 0.269 626 A C -2.369 175.115 177.584 -0.166 0.000 1.094 626 A CA -1.809 50.191 52.037 -0.061 0.000 0.807 626 A CB -0.491 18.500 19.000 -0.014 0.000 1.047 626 A HN 0.698 nan 8.150 nan 0.000 0.487 627 P HA 0.155 nan 4.420 nan 0.000 0.272 627 P C -0.550 176.614 177.300 -0.227 0.000 1.230 627 P CA 0.162 63.112 63.100 -0.250 0.000 0.788 627 P CB 0.478 31.840 31.700 -0.564 0.000 0.949 628 T N 2.971 117.399 114.554 -0.210 0.000 2.801 628 T HA 0.372 4.756 4.350 0.057 0.000 0.306 628 T C 0.329 174.687 174.700 -0.570 0.000 1.020 628 T CA -0.438 61.437 62.100 -0.374 0.000 0.948 628 T CB -0.111 68.546 68.868 -0.352 0.000 0.962 628 T HN 0.184 nan 8.240 nan 0.000 0.465 629 L N 3.808 124.718 121.223 -0.521 0.000 2.371 629 L HA 0.557 4.931 4.340 0.057 0.000 0.272 629 L C -0.677 175.871 176.870 -0.537 0.000 1.124 629 L CA -0.415 54.179 54.840 -0.411 0.000 0.816 629 L CB 0.394 42.299 42.059 -0.256 0.000 1.129 629 L HN 0.488 nan 8.230 nan 0.000 0.448 630 F N 2.471 122.435 119.950 0.022 0.000 2.569 630 F HA 0.483 5.041 4.527 0.051 0.000 0.312 630 F C -2.225 173.602 175.800 0.045 0.000 1.109 630 F CA -2.510 55.506 58.000 0.027 0.000 0.919 630 F CB 1.850 40.871 39.000 0.034 0.000 1.211 630 F HN 0.245 nan 8.300 nan 0.000 0.446 631 P HA 0.392 nan 4.420 nan 0.000 0.282 631 P C -1.138 176.255 177.300 0.156 0.000 1.249 631 P CA -0.300 62.907 63.100 0.178 0.000 0.806 631 P CB 1.773 33.556 31.700 0.138 0.000 0.984 632 L N 3.007 124.321 121.223 0.151 0.000 2.318 632 L HA 0.397 4.771 4.340 0.057 0.000 0.277 632 L C -0.244 176.676 176.870 0.084 0.000 1.008 632 L CA -0.931 53.970 54.840 0.101 0.000 0.846 632 L CB 1.730 43.842 42.059 0.088 0.000 1.220 632 L HN 0.085 nan 8.230 nan 0.000 0.423 633 V N 1.509 121.459 119.914 0.061 0.000 2.459 633 V HA 0.303 4.458 4.120 0.057 0.000 0.295 633 V C 0.372 176.483 176.094 0.028 0.000 1.029 633 V CA -0.781 61.549 62.300 0.050 0.000 0.874 633 V CB 1.937 33.792 31.823 0.053 0.000 0.985 633 V HN 0.847 nan 8.190 nan 0.000 0.438 634 S N 2.785 118.496 115.700 0.020 0.000 2.546 634 S HA 0.027 4.532 4.470 0.057 0.000 0.290 634 S C 0.276 174.882 174.600 0.009 0.000 1.290 634 S CA -0.449 57.757 58.200 0.009 0.000 1.069 634 S CB 0.295 63.497 63.200 0.004 0.000 0.846 634 S HN 0.908 nan 8.310 nan 0.000 0.495 635 C N 4.917 124.220 119.300 0.004 0.000 2.601 635 C HA 0.125 4.619 4.460 0.057 0.000 0.405 635 C C 1.238 176.231 174.990 0.005 0.000 1.441 635 C CA 0.450 59.470 59.018 0.004 0.000 1.555 635 C CB -1.980 25.760 27.740 -0.001 0.000 2.450 635 C HN 1.019 nan 8.230 nan 0.000 0.614 636 E N 2.500 122.704 120.200 0.007 0.000 3.496 636 E HA -0.229 4.156 4.350 0.057 0.000 0.300 636 E C 0.290 176.895 176.600 0.008 0.000 0.877 636 E CA 1.408 57.812 56.400 0.007 0.000 1.050 636 E CB -1.923 27.779 29.700 0.005 0.000 1.532 636 E HN 1.003 nan 8.360 nan 0.000 0.447 637 N N -0.850 117.856 118.700 0.010 0.000 5.071 637 N HA -0.171 4.604 4.740 0.057 0.000 0.359 637 N C -0.879 174.634 175.510 0.005 0.000 1.477 637 N CA 1.245 54.301 53.050 0.010 0.000 2.762 637 N CB -0.419 38.076 38.487 0.013 0.000 0.485 637 N HN 0.090 nan 8.380 nan 0.000 0.771 638 S N 1.972 117.674 115.700 0.003 0.000 3.869 638 S HA 0.080 4.584 4.470 0.057 0.000 0.241 638 S C 1.591 176.191 174.600 0.000 0.000 1.363 638 S CA -0.413 57.787 58.200 -0.000 0.000 0.894 638 S CB -0.507 62.691 63.200 -0.004 0.000 1.519 638 S HN 0.568 nan 8.310 nan 0.000 0.470 639 N N 2.925 121.626 118.700 0.001 0.000 2.333 639 N HA -0.034 4.740 4.740 0.057 0.000 0.178 639 N C -1.513 173.997 175.510 0.000 0.000 1.018 639 N CA 0.333 53.383 53.050 0.001 0.000 0.882 639 N CB -1.238 37.251 38.487 0.002 0.000 0.984 639 N HN 0.381 nan 8.380 nan 0.000 0.434 640 P HA 0.284 nan 4.420 nan 0.000 0.220 640 P C -0.825 176.473 177.300 -0.002 0.000 1.793 640 P CA 0.086 63.186 63.100 -0.001 0.000 0.917 640 P CB 0.073 31.772 31.700 -0.001 0.000 1.755 641 S N -1.060 114.639 115.700 -0.002 0.000 2.547 641 S HA 0.303 4.807 4.470 0.057 0.000 0.270 641 S C 0.744 175.342 174.600 -0.003 0.000 1.150 641 S CA -0.348 57.850 58.200 -0.003 0.000 0.850 641 S CB 1.131 64.329 63.200 -0.004 0.000 1.118 641 S HN -0.040 nan 8.310 nan 0.000 0.461 642 S N 1.530 117.228 115.700 -0.004 0.000 2.603 642 S HA 0.116 4.620 4.470 0.057 0.000 0.229 642 S C 0.353 174.951 174.600 -0.005 0.000 0.972 642 S CA 0.728 58.926 58.200 -0.004 0.000 0.935 642 S CB -0.277 62.921 63.200 -0.004 0.000 0.769 642 S HN 0.861 nan 8.310 nan 0.000 0.536 643 T N -0.066 114.483 114.554 -0.007 0.000 3.031 643 T HA 0.517 4.902 4.350 0.057 0.000 0.305 643 T C -0.434 174.258 174.700 -0.014 0.000 0.985 643 T CA -1.001 61.093 62.100 -0.011 0.000 1.008 643 T CB 1.153 70.011 68.868 -0.016 0.000 1.005 643 T HN 0.020 nan 8.240 nan 0.000 0.444 644 V N 0.923 120.830 119.914 -0.012 0.000 2.614 644 V HA 0.837 4.991 4.120 0.057 0.000 0.291 644 V C 0.433 176.510 176.094 -0.029 0.000 1.049 644 V CA -0.822 61.471 62.300 -0.012 0.000 1.038 644 V CB 0.155 31.977 31.823 -0.001 0.000 0.980 644 V HN 1.251 nan 8.190 nan 0.000 0.481 645 A N 5.430 128.232 122.820 -0.030 0.000 2.273 645 A HA 0.799 5.153 4.320 0.057 0.000 0.315 645 A C -0.212 177.346 177.584 -0.043 0.000 1.256 645 A CA -0.291 51.715 52.037 -0.052 0.000 0.851 645 A CB 1.097 20.072 19.000 -0.042 0.000 1.172 645 A HN 2.017 nan 8.150 nan 0.000 0.508 646 V N 0.713 120.583 119.914 -0.074 0.000 2.667 646 V HA 1.019 5.174 4.120 0.057 0.000 0.308 646 V C 0.315 176.386 176.094 -0.038 0.000 1.048 646 V CA 0.045 62.333 62.300 -0.021 0.000 0.928 646 V CB 1.324 33.158 31.823 0.019 0.000 1.004 646 V HN 1.224 nan 8.190 nan 0.000 0.444 647 G N 0.040 108.900 108.800 0.100 0.000 2.818 647 G HA2 0.635 4.629 3.960 0.057 0.000 0.286 647 G HA3 0.635 4.629 3.960 0.057 0.000 0.286 647 G C -1.493 173.646 174.900 0.399 0.000 1.364 647 G CA -0.565 44.654 45.100 0.198 0.000 0.938 647 G HN 1.165 nan 8.290 nan 0.000 0.490 648 c N 0.175 119.002 118.600 0.378 0.000 2.481 648 c HA 0.703 5.307 4.570 0.057 0.000 0.324 648 c C -1.114 173.090 174.090 0.191 0.000 1.170 648 c CA -0.742 55.746 56.329 0.264 0.000 1.361 648 c CB 0.402 42.991 42.510 0.131 0.000 1.977 648 c HN 0.780 nan 8.230 nan 0.000 0.459 649 L N 6.050 127.404 121.223 0.218 0.000 2.298 649 L HA 0.808 5.182 4.340 0.057 0.000 0.284 649 L C 0.070 177.085 176.870 0.242 0.000 1.013 649 L CA 0.064 55.047 54.840 0.239 0.000 0.824 649 L CB 1.146 43.355 42.059 0.250 0.000 1.221 649 L HN 0.832 nan 8.230 nan 0.000 0.418 650 A N 5.788 128.792 122.820 0.307 0.000 2.260 650 A HA 0.717 5.071 4.320 0.057 0.000 0.314 650 A C -0.553 177.183 177.584 0.253 0.000 1.257 650 A CA -0.421 51.694 52.037 0.129 0.000 0.871 650 A CB 0.630 19.605 19.000 -0.041 0.000 1.166 650 A HN 0.815 nan 8.150 nan 0.000 0.522 651 Q N 0.831 120.747 119.800 0.192 0.000 2.605 651 Q HA 0.615 4.989 4.340 0.057 0.000 0.296 651 Q C -0.899 175.256 176.000 0.258 0.000 1.056 651 Q CA -0.702 55.280 55.803 0.299 0.000 0.778 651 Q CB 0.926 29.812 28.738 0.247 0.000 1.497 651 Q HN 0.440 nan 8.270 nan 0.000 0.443 652 D N -0.094 120.413 120.400 0.179 0.000 2.689 652 D HA -0.181 4.493 4.640 0.057 0.000 0.237 652 D C -1.326 175.047 176.300 0.122 0.000 1.148 652 D CA 1.439 55.493 54.000 0.090 0.000 0.656 652 D CB -1.193 39.648 40.800 0.067 0.000 1.050 652 D HN 0.457 nan 8.370 nan 0.000 0.426 653 F N -1.375 118.558 119.950 -0.028 0.000 2.523 653 F HA 0.836 5.398 4.527 0.058 0.000 0.329 653 F C -0.714 175.145 175.800 0.098 0.000 1.061 653 F CA -1.529 56.409 58.000 -0.104 0.000 0.967 653 F CB 1.373 40.132 39.000 -0.403 0.000 1.218 653 F HN -0.098 nan 8.300 nan 0.000 0.480 654 L N 3.323 124.717 121.223 0.285 0.000 2.643 654 L HA 0.546 4.920 4.340 0.057 0.000 0.257 654 L C -2.779 174.342 176.870 0.419 0.000 0.922 654 L CA -1.832 53.194 54.840 0.309 0.000 0.909 654 L CB 2.533 44.696 42.059 0.172 0.000 1.424 654 L HN 0.503 nan 8.230 nan 0.000 0.422 655 P HA 0.148 nan 4.420 nan 0.000 0.279 655 P C -0.901 176.533 177.300 0.223 0.000 1.282 655 P CA -0.245 62.988 63.100 0.222 0.000 0.788 655 P CB 0.559 32.317 31.700 0.097 0.000 1.139 656 D N -0.169 120.121 120.400 -0.184 0.000 2.541 656 D HA 0.128 4.802 4.640 0.057 0.000 0.231 656 D C -0.671 175.646 176.300 0.027 0.000 1.163 656 D CA 0.388 54.188 54.000 -0.333 0.000 1.077 656 D CB -1.349 38.831 40.800 -1.033 0.000 1.110 656 D HN 0.048 nan 8.370 nan 0.000 0.499 657 S N 3.323 119.174 115.700 0.252 0.000 2.386 657 S HA 0.307 4.811 4.470 0.057 0.000 0.152 657 S C -0.383 174.321 174.600 0.172 0.000 1.511 657 S CA -0.685 57.583 58.200 0.115 0.000 1.246 657 S CB 0.242 63.423 63.200 -0.031 0.000 1.338 657 S HN 0.500 nan 8.310 nan 0.000 0.409 658 I N 1.589 122.220 120.570 0.103 0.000 2.689 658 I HA 0.629 4.834 4.170 0.057 0.000 0.299 658 I C -1.150 174.904 176.117 -0.104 0.000 1.059 658 I CA -0.218 61.016 61.300 -0.111 0.000 1.055 658 I CB 2.165 39.842 38.000 -0.539 0.000 1.243 658 I HN 0.263 nan 8.210 nan 0.000 0.425 659 T N 6.573 121.015 114.554 -0.186 0.000 2.906 659 T HA 0.438 4.822 4.350 0.057 0.000 0.302 659 T C -0.663 173.942 174.700 -0.158 0.000 1.002 659 T CA -0.202 61.850 62.100 -0.080 0.000 0.988 659 T CB 0.431 69.274 68.868 -0.041 0.000 0.972 659 T HN 0.214 nan 8.240 nan 0.000 0.447 660 F N 1.977 121.886 119.950 -0.069 0.000 2.418 660 F HA 0.561 5.121 4.527 0.055 0.000 0.341 660 F C 1.154 176.903 175.800 -0.085 0.000 1.120 660 F CA 0.143 58.070 58.000 -0.121 0.000 1.232 660 F CB 1.174 40.148 39.000 -0.043 0.000 1.175 660 F HN 0.409 nan 8.300 nan 0.000 0.569 661 S N 2.390 118.082 115.700 -0.014 0.000 2.536 661 S HA 0.621 5.125 4.470 0.057 0.000 0.271 661 S C -1.930 172.610 174.600 -0.101 0.000 1.134 661 S CA -0.564 57.643 58.200 0.012 0.000 0.897 661 S CB 0.569 63.747 63.200 -0.036 0.000 1.094 661 S HN 0.508 nan 8.310 nan 0.000 0.473 662 W N 2.763 124.064 121.300 0.001 0.000 2.785 662 W HA 0.639 5.325 4.660 0.044 0.000 0.333 662 W C -0.303 176.153 176.519 -0.105 0.000 1.062 662 W CA -0.600 56.718 57.345 -0.045 0.000 1.233 662 W CB 1.696 31.108 29.460 -0.079 0.000 1.413 662 W HN 0.420 nan 8.180 nan 0.000 0.489 663 K N 2.281 122.768 120.400 0.146 0.000 2.468 663 K HA 0.399 4.753 4.320 0.057 0.000 0.252 663 K C -0.950 175.699 176.600 0.082 0.000 0.932 663 K CA -1.063 55.259 56.287 0.058 0.000 0.794 663 K CB 2.287 34.837 32.500 0.082 0.000 1.241 663 K HN 0.360 nan 8.250 nan 0.000 0.428 664 Y N 1.525 121.912 120.300 0.146 0.000 2.321 664 Y HA -0.112 4.463 4.550 0.041 0.000 0.353 664 Y C 1.962 177.938 175.900 0.127 0.000 1.276 664 Y CA 0.318 58.494 58.100 0.126 0.000 1.545 664 Y CB 0.466 38.971 38.460 0.076 0.000 1.377 664 Y HN 0.610 nan 8.280 nan 0.000 0.650 665 K N 0.902 121.483 120.400 0.301 0.000 2.152 665 K HA -0.228 4.126 4.320 0.057 0.000 0.206 665 K C 1.030 177.714 176.600 0.141 0.000 1.048 665 K CA 1.694 58.091 56.287 0.182 0.000 0.933 665 K CB -0.241 32.259 32.500 -0.001 0.000 0.721 665 K HN 0.792 nan 8.250 nan 0.000 0.447 666 N N 0.929 119.711 118.700 0.138 0.000 2.485 666 N HA -0.137 4.637 4.740 0.057 0.000 0.199 666 N C -0.693 174.888 175.510 0.119 0.000 1.236 666 N CA 0.653 53.758 53.050 0.093 0.000 0.852 666 N CB -0.714 37.799 38.487 0.043 0.000 1.018 666 N HN 0.232 nan 8.380 nan 0.000 0.457 667 N N -0.495 118.297 118.700 0.154 0.000 2.671 667 N HA -0.232 4.542 4.740 0.057 0.000 0.261 667 N C -1.485 174.109 175.510 0.139 0.000 1.053 667 N CA 0.906 54.036 53.050 0.133 0.000 0.732 667 N CB -1.097 37.444 38.487 0.090 0.000 0.887 667 N HN 0.637 nan 8.380 nan 0.000 0.546 668 S N -0.701 115.124 115.700 0.209 0.000 2.564 668 S HA 0.468 4.973 4.470 0.057 0.000 0.274 668 S C -0.937 173.788 174.600 0.210 0.000 1.124 668 S CA -1.235 57.093 58.200 0.213 0.000 0.869 668 S CB 1.803 65.148 63.200 0.243 0.000 1.105 668 S HN 0.138 nan 8.310 nan 0.000 0.472 669 D N 1.319 121.801 120.400 0.137 0.000 2.414 669 D HA 0.225 4.899 4.640 0.057 0.000 0.242 669 D C -0.156 176.133 176.300 -0.019 0.000 1.129 669 D CA 0.367 54.404 54.000 0.061 0.000 0.885 669 D CB 0.736 41.577 40.800 0.068 0.000 1.198 669 D HN 0.492 nan 8.370 nan 0.000 0.437 670 I N 1.718 122.179 120.570 -0.181 0.000 2.331 670 I HA -0.033 4.171 4.170 0.057 0.000 0.292 670 I C 1.383 177.442 176.117 -0.095 0.000 0.998 670 I CA -0.264 60.834 61.300 -0.336 0.000 1.267 670 I CB 1.473 39.182 38.000 -0.485 0.000 1.386 670 I HN 0.270 nan 8.210 nan 0.000 0.476 671 S N 2.723 118.404 115.700 -0.032 0.000 2.362 671 S HA -0.083 4.421 4.470 0.057 0.000 0.221 671 S C 1.076 175.646 174.600 -0.049 0.000 1.032 671 S CA 0.535 58.730 58.200 -0.008 0.000 0.973 671 S CB -0.056 63.160 63.200 0.026 0.000 0.849 671 S HN 0.796 nan 8.310 nan 0.000 0.465 672 S N 3.143 118.798 115.700 -0.076 0.000 3.944 672 S HA 0.254 4.758 4.470 0.057 0.000 0.215 672 S C 0.120 174.596 174.600 -0.206 0.000 1.220 672 S CA -0.520 57.614 58.200 -0.110 0.000 0.950 672 S CB -1.041 62.106 63.200 -0.089 0.000 1.615 672 S HN 0.492 nan 8.310 nan 0.000 0.466 673 T N -0.338 114.114 114.554 -0.169 0.000 2.863 673 T HA 0.734 5.118 4.350 0.057 0.000 0.285 673 T C -0.693 173.940 174.700 -0.110 0.000 1.009 673 T CA -1.060 60.913 62.100 -0.211 0.000 0.989 673 T CB 1.705 70.520 68.868 -0.089 0.000 1.004 673 T HN 0.347 nan 8.240 nan 0.000 0.455 674 R N 0.909 121.352 120.500 -0.094 0.000 2.480 674 R HA 0.707 5.081 4.340 0.057 0.000 0.306 674 R C -0.065 176.176 176.300 -0.098 0.000 0.958 674 R CA -0.215 55.815 56.100 -0.118 0.000 0.861 674 R CB 1.789 32.060 30.300 -0.048 0.000 1.171 674 R HN 1.067 nan 8.270 nan 0.000 0.445 675 G N 3.210 111.878 108.800 -0.219 0.000 2.417 675 G HA2 0.550 4.544 3.960 0.057 0.000 0.320 675 G HA3 0.550 4.544 3.960 0.057 0.000 0.320 675 G C -1.236 173.486 174.900 -0.296 0.000 1.204 675 G CA -0.263 44.767 45.100 -0.118 0.000 0.923 675 G HN 0.349 nan 8.290 nan 0.000 0.466 676 F N 1.477 121.427 119.950 -0.000 0.000 2.492 676 F HA 0.479 5.039 4.527 0.055 0.000 0.327 676 F C -1.734 174.119 175.800 0.089 0.000 1.079 676 F CA -2.109 55.913 58.000 0.037 0.000 0.967 676 F CB 1.874 40.888 39.000 0.024 0.000 1.169 676 F HN 0.242 nan 8.300 nan 0.000 0.472 677 P HA 0.101 nan 4.420 nan 0.000 0.268 677 P C -0.869 176.578 177.300 0.244 0.000 1.208 677 P CA -0.086 63.133 63.100 0.198 0.000 0.777 677 P CB 0.492 32.283 31.700 0.150 0.000 0.875 678 S N 0.418 116.260 115.700 0.236 0.000 2.545 678 S HA 0.335 4.839 4.470 0.057 0.000 0.275 678 S C 0.080 174.839 174.600 0.265 0.000 1.299 678 S CA -0.719 57.652 58.200 0.286 0.000 1.048 678 S CB 0.326 63.698 63.200 0.287 0.000 0.938 678 S HN 0.311 nan 8.310 nan 0.000 0.496 679 V N 1.784 121.845 119.914 0.245 0.000 2.532 679 V HA 0.577 4.731 4.120 0.057 0.000 0.295 679 V C -0.272 175.899 176.094 0.128 0.000 1.041 679 V CA -1.121 61.283 62.300 0.174 0.000 0.926 679 V CB 1.018 32.909 31.823 0.113 0.000 0.992 679 V HN 0.651 nan 8.190 nan 0.000 0.457 680 L N 4.623 125.859 121.223 0.022 0.000 2.312 680 L HA 0.467 4.842 4.340 0.057 0.000 0.287 680 L C 0.438 177.207 176.870 -0.167 0.000 1.091 680 L CA 0.131 54.829 54.840 -0.236 0.000 0.846 680 L CB 0.078 41.962 42.059 -0.290 0.000 1.219 680 L HN 0.715 nan 8.230 nan 0.000 0.439 681 R N 4.719 125.119 120.500 -0.168 0.000 2.565 681 R HA 0.340 4.714 4.340 0.057 0.000 0.286 681 R C 0.160 176.387 176.300 -0.122 0.000 1.256 681 R CA 0.217 56.259 56.100 -0.096 0.000 1.238 681 R CB -0.187 30.088 30.300 -0.040 0.000 1.153 681 R HN 0.862 nan 8.270 nan 0.000 0.553 682 G N 2.005 110.735 108.800 -0.117 0.000 2.296 682 G HA2 -0.236 3.759 3.960 0.057 0.000 0.263 682 G HA3 -0.236 3.759 3.960 0.057 0.000 0.263 682 G C 0.938 175.758 174.900 -0.133 0.000 0.887 682 G CA 0.792 45.830 45.100 -0.104 0.000 1.318 682 G HN 1.010 nan 8.290 nan 0.000 0.403 683 G N 0.496 109.187 108.800 -0.183 0.000 2.435 683 G HA2 -0.304 3.690 3.960 0.057 0.000 0.245 683 G HA3 -0.304 3.690 3.960 0.057 0.000 0.245 683 G C 0.704 175.437 174.900 -0.278 0.000 1.073 683 G CA 1.411 46.397 45.100 -0.190 0.000 0.638 683 G HN 1.105 nan 8.290 nan 0.000 0.521 684 K N -0.111 120.120 120.400 -0.281 0.000 2.185 684 K HA 0.712 5.066 4.320 0.057 0.000 0.240 684 K C -0.721 175.594 176.600 -0.475 0.000 0.983 684 K CA -0.761 55.347 56.287 -0.299 0.000 0.873 684 K CB 1.192 33.608 32.500 -0.140 0.000 1.118 684 K HN 0.247 nan 8.250 nan 0.000 0.441 685 Y N -0.572 119.438 120.300 -0.483 0.000 2.496 685 Y HA 0.581 5.164 4.550 0.056 0.000 0.331 685 Y C 0.097 175.639 175.900 -0.597 0.000 1.140 685 Y CA -0.788 56.936 58.100 -0.627 0.000 1.166 685 Y CB 2.046 39.928 38.460 -0.964 0.000 1.249 685 Y HN 0.616 nan 8.280 nan 0.000 0.479 686 A N 0.949 123.794 122.820 0.043 0.000 2.486 686 A HA 0.929 5.284 4.320 0.057 0.000 0.300 686 A C -1.511 176.352 177.584 0.465 0.000 1.048 686 A CA -0.344 51.904 52.037 0.352 0.000 0.696 686 A CB 1.127 20.252 19.000 0.209 0.000 1.278 686 A HN 0.928 nan 8.150 nan 0.000 0.405 687 A N 0.880 124.047 122.820 0.578 0.000 2.556 687 A HA 0.935 5.289 4.320 0.057 0.000 0.294 687 A C -0.355 177.445 177.584 0.361 0.000 1.091 687 A CA -0.479 51.844 52.037 0.478 0.000 0.704 687 A CB 1.472 20.839 19.000 0.613 0.000 1.300 687 A HN 0.994 nan 8.150 nan 0.000 0.406 688 T N 0.595 115.258 114.554 0.182 0.000 2.908 688 T HA 0.754 5.138 4.350 0.057 0.000 0.290 688 T C -0.296 174.264 174.700 -0.234 0.000 1.034 688 T CA -0.485 61.601 62.100 -0.024 0.000 1.010 688 T CB 1.639 70.460 68.868 -0.079 0.000 1.068 688 T HN 0.812 nan 8.240 nan 0.000 0.481 689 S N 0.780 116.263 115.700 -0.362 0.000 2.569 689 S HA 0.661 5.165 4.470 0.057 0.000 0.280 689 S C -1.809 172.873 174.600 0.137 0.000 1.111 689 S CA -0.688 57.380 58.200 -0.220 0.000 0.887 689 S CB 1.757 64.579 63.200 -0.631 0.000 1.095 689 S HN 0.748 nan 8.310 nan 0.000 0.476 690 Q N 2.451 122.308 119.800 0.094 0.000 2.345 690 Q HA 0.681 5.055 4.340 0.057 0.000 0.275 690 Q C -2.159 173.602 176.000 -0.397 0.000 1.063 690 Q CA -0.631 55.121 55.803 -0.084 0.000 0.819 690 Q CB 2.056 30.834 28.738 0.065 0.000 1.356 690 Q HN 0.513 nan 8.270 nan 0.000 0.418 691 V N 4.639 124.195 119.914 -0.596 0.000 2.540 691 V HA 0.447 4.601 4.120 0.057 0.000 0.302 691 V C -0.635 175.265 176.094 -0.323 0.000 1.035 691 V CA -0.661 61.257 62.300 -0.637 0.000 0.873 691 V CB 1.875 33.062 31.823 -1.061 0.000 0.992 691 V HN 0.729 nan 8.190 nan 0.000 0.428 692 L N 6.525 127.619 121.223 -0.216 0.000 2.277 692 L HA 0.547 4.922 4.340 0.057 0.000 0.284 692 L C -0.668 176.154 176.870 -0.079 0.000 1.028 692 L CA -0.233 54.538 54.840 -0.116 0.000 0.835 692 L CB 0.876 42.889 42.059 -0.077 0.000 1.215 692 L HN 0.371 nan 8.230 nan 0.000 0.425 693 L N 5.577 126.768 121.223 -0.053 0.000 2.309 693 L HA 0.456 4.831 4.340 0.057 0.000 0.282 693 L C -1.950 174.923 176.870 0.005 0.000 1.036 693 L CA -1.994 52.846 54.840 -0.001 0.000 0.806 693 L CB 1.815 43.888 42.059 0.025 0.000 1.220 693 L HN 0.329 nan 8.230 nan 0.000 0.429 694 P HA 0.009 nan 4.420 nan 0.000 0.259 694 P C 0.246 177.549 177.300 0.005 0.000 1.211 694 P CA 0.160 63.264 63.100 0.006 0.000 0.810 694 P CB 0.797 32.501 31.700 0.007 0.000 0.815 695 S N 2.717 118.418 115.700 0.001 0.000 2.419 695 S HA -0.148 4.356 4.470 0.057 0.000 0.233 695 S C 1.171 175.771 174.600 0.000 0.000 1.016 695 S CA 0.806 59.007 58.200 0.002 0.000 0.974 695 S CB -0.447 62.753 63.200 0.000 0.000 0.786 695 S HN 0.505 nan 8.310 nan 0.000 0.492 696 K N 2.107 122.507 120.400 -0.001 0.000 1.826 696 K HA -0.133 4.221 4.320 0.057 0.000 0.214 696 K C -0.205 176.392 176.600 -0.005 0.000 1.139 696 K CA 0.415 56.700 56.287 -0.003 0.000 1.311 696 K CB -0.669 31.828 32.500 -0.004 0.000 1.014 696 K HN 0.159 nan 8.250 nan 0.000 0.272 697 D N -0.244 120.154 120.400 -0.004 0.000 2.975 697 D HA -0.246 4.428 4.640 0.057 0.000 0.168 697 D C 0.802 177.099 176.300 -0.006 0.000 1.704 697 D CA 1.975 55.972 54.000 -0.005 0.000 1.953 697 D CB -0.808 39.987 40.800 -0.007 0.000 1.364 697 D HN 0.490 nan 8.370 nan 0.000 0.409 698 V N -1.079 118.830 119.914 -0.008 0.000 3.478 698 V HA 0.555 4.710 4.120 0.057 0.000 0.323 698 V C 2.024 178.118 176.094 -0.001 0.000 1.241 698 V CA 1.150 63.443 62.300 -0.012 0.000 1.274 698 V CB -0.135 31.674 31.823 -0.022 0.000 1.115 698 V HN 0.319 nan 8.190 nan 0.000 0.424 699 A N -0.470 122.353 122.820 0.004 0.000 2.015 699 A HA -0.021 4.334 4.320 0.057 0.000 0.219 699 A C 1.985 179.582 177.584 0.021 0.000 1.163 699 A CA 2.011 54.056 52.037 0.014 0.000 0.646 699 A CB -0.020 18.986 19.000 0.010 0.000 0.806 699 A HN 0.736 nan 8.150 nan 0.000 0.448 700 Q N -5.062 114.746 119.800 0.013 0.000 1.562 700 Q HA 0.351 4.725 4.340 0.057 0.000 0.144 700 Q C 1.281 177.279 176.000 -0.002 0.000 0.455 700 Q CA 0.964 56.775 55.803 0.013 0.000 0.775 700 Q CB -0.623 28.126 28.738 0.017 0.000 0.814 700 Q HN 0.878 nan 8.270 nan 0.000 0.180 701 G N 0.317 109.115 108.800 -0.004 0.000 3.729 701 G HA2 -0.479 3.515 3.960 0.057 0.000 0.327 701 G HA3 -0.479 3.515 3.960 0.057 0.000 0.327 701 G C 0.957 175.846 174.900 -0.017 0.000 1.293 701 G CA 2.385 47.478 45.100 -0.011 0.000 1.011 701 G HN 0.698 nan 8.290 nan 0.000 0.673 702 T N -0.867 113.672 114.554 -0.025 0.000 2.983 702 T HA 0.184 4.568 4.350 0.057 0.000 0.250 702 T C 1.026 175.696 174.700 -0.050 0.000 1.037 702 T CA 0.860 62.939 62.100 -0.034 0.000 1.142 702 T CB -0.054 68.792 68.868 -0.036 0.000 0.876 702 T HN 0.467 nan 8.240 nan 0.000 0.455 703 N N 2.907 121.582 118.700 -0.042 0.000 2.434 703 N HA 0.100 4.874 4.740 0.057 0.000 0.273 703 N C 0.399 175.875 175.510 -0.057 0.000 1.210 703 N CA 0.126 53.147 53.050 -0.048 0.000 0.992 703 N CB 0.816 39.311 38.487 0.014 0.000 1.355 703 N HN 0.593 nan 8.380 nan 0.000 0.495 704 E N 0.964 121.079 120.200 -0.143 0.000 2.418 704 E HA -0.080 4.305 4.350 0.057 0.000 0.197 704 E C 0.327 176.925 176.600 -0.002 0.000 1.026 704 E CA 0.784 57.128 56.400 -0.093 0.000 0.862 704 E CB 0.043 29.673 29.700 -0.116 0.000 0.799 704 E HN 0.710 nan 8.360 nan 0.000 0.518 705 H N -3.473 115.647 119.070 0.085 0.000 2.904 705 H HA 0.407 4.987 4.556 0.039 0.000 0.290 705 H C -1.007 174.404 175.328 0.138 0.000 1.437 705 H CA -1.132 54.978 56.048 0.104 0.000 1.147 705 H CB 0.668 30.485 29.762 0.092 0.000 1.824 705 H HN -0.096 nan 8.280 nan 0.000 0.505 706 V N -0.824 119.344 119.914 0.423 0.000 3.113 706 V HA 0.757 4.911 4.120 0.057 0.000 0.316 706 V C -0.454 175.818 176.094 0.297 0.000 1.125 706 V CA -0.982 61.534 62.300 0.361 0.000 1.026 706 V CB 1.641 33.651 31.823 0.313 0.000 1.080 706 V HN 0.561 nan 8.190 nan 0.000 0.444 707 V N 1.062 121.122 119.914 0.244 0.000 2.409 707 V HA 0.448 4.602 4.120 0.057 0.000 0.291 707 V C 0.034 176.100 176.094 -0.048 0.000 1.020 707 V CA -0.339 62.008 62.300 0.078 0.000 0.848 707 V CB 1.204 33.054 31.823 0.046 0.000 0.990 707 V HN 1.233 nan 8.190 nan 0.000 0.430 708 c N 6.761 125.179 118.600 -0.303 0.000 2.273 708 c HA 0.674 5.278 4.570 0.057 0.000 0.328 708 c C -0.032 173.776 174.090 -0.470 0.000 1.275 708 c CA -0.560 55.292 56.329 -0.794 0.000 1.704 708 c CB -0.594 41.368 42.510 -0.913 0.000 2.326 708 c HN 0.983 nan 8.230 nan 0.000 0.517 709 K N 4.713 124.841 120.400 -0.453 0.000 2.316 709 K HA 0.737 5.091 4.320 0.057 0.000 0.251 709 K C -0.917 175.444 176.600 -0.399 0.000 0.934 709 K CA -0.667 55.425 56.287 -0.324 0.000 0.802 709 K CB 2.163 34.537 32.500 -0.209 0.000 1.171 709 K HN 0.668 nan 8.250 nan 0.000 0.426 710 V N -0.663 118.995 119.914 -0.427 0.000 2.709 710 V HA 0.468 4.622 4.120 0.057 0.000 0.308 710 V C -1.060 174.823 176.094 -0.351 0.000 1.062 710 V CA -0.948 61.015 62.300 -0.562 0.000 0.901 710 V CB 1.759 33.067 31.823 -0.857 0.000 1.003 710 V HN 0.644 nan 8.190 nan 0.000 0.425 711 Q N 2.119 121.747 119.800 -0.285 0.000 2.230 711 Q HA 0.739 5.113 4.340 0.057 0.000 0.253 711 Q C -0.913 175.031 176.000 -0.094 0.000 0.919 711 Q CA 0.103 55.812 55.803 -0.157 0.000 0.908 711 Q CB 1.310 29.981 28.738 -0.112 0.000 1.245 711 Q HN 1.065 nan 8.270 nan 0.000 0.437 712 H N 1.148 120.115 119.070 -0.172 0.000 3.140 712 H HA 0.248 4.838 4.556 0.058 0.000 0.336 712 H C -2.334 172.948 175.328 -0.076 0.000 1.142 712 H CA -1.338 54.630 56.048 -0.133 0.000 1.308 712 H CB 1.651 31.311 29.762 -0.171 0.000 1.970 712 H HN 0.396 nan 8.280 nan 0.000 0.521 713 P HA -0.116 nan 4.420 nan 0.000 0.216 713 P C 0.193 177.420 177.300 -0.121 0.000 1.150 713 P CA 1.414 64.365 63.100 -0.248 0.000 0.843 713 P CB 0.263 31.779 31.700 -0.307 0.000 0.787 714 N N -1.243 117.428 118.700 -0.048 0.000 2.383 714 N HA 0.305 5.079 4.740 0.057 0.000 0.192 714 N C 0.228 175.794 175.510 0.094 0.000 1.141 714 N CA 0.565 53.671 53.050 0.092 0.000 0.851 714 N CB 0.205 38.810 38.487 0.197 0.000 0.976 714 N HN 0.079 nan 8.380 nan 0.000 0.465 715 G N 0.082 108.922 108.800 0.068 0.000 2.542 715 G HA2 -0.101 3.894 3.960 0.057 0.000 0.391 715 G HA3 -0.101 3.894 3.960 0.057 0.000 0.391 715 G C -1.634 173.256 174.900 -0.018 0.000 1.551 715 G CA -1.052 44.056 45.100 0.013 0.000 0.946 715 G HN -0.008 nan 8.290 nan 0.000 0.662 716 N N 1.378 120.046 118.700 -0.054 0.000 2.499 716 N HA 0.603 5.378 4.740 0.057 0.000 0.281 716 N C 0.106 175.543 175.510 -0.123 0.000 1.098 716 N CA 0.029 53.019 53.050 -0.099 0.000 0.979 716 N CB 1.696 40.128 38.487 -0.091 0.000 1.121 716 N HN 0.623 nan 8.380 nan 0.000 0.466 717 K N 0.675 120.968 120.400 -0.177 0.000 2.444 717 K HA 0.450 4.804 4.320 0.057 0.000 0.252 717 K C -0.628 175.848 176.600 -0.207 0.000 0.993 717 K CA -0.821 55.359 56.287 -0.178 0.000 0.847 717 K CB 2.426 34.809 32.500 -0.196 0.000 1.340 717 K HN 0.677 nan 8.250 nan 0.000 0.446 718 E N 0.880 120.973 120.200 -0.177 0.000 2.429 718 E HA 0.613 4.997 4.350 0.057 0.000 0.276 718 E C -1.483 175.020 176.600 -0.162 0.000 0.953 718 E CA -1.124 55.166 56.400 -0.184 0.000 0.787 718 E CB 2.508 32.119 29.700 -0.149 0.000 1.307 718 E HN 0.238 nan 8.360 nan 0.000 0.458 719 K N 0.458 120.759 120.400 -0.165 0.000 2.536 719 K HA 0.291 4.645 4.320 0.057 0.000 0.269 719 K C -1.925 174.601 176.600 -0.124 0.000 0.965 719 K CA -0.568 55.642 56.287 -0.128 0.000 0.860 719 K CB 1.916 34.351 32.500 -0.108 0.000 1.423 719 K HN 0.553 nan 8.250 nan 0.000 0.438 720 D N 2.079 122.401 120.400 -0.130 0.000 2.232 720 D HA 0.270 4.944 4.640 0.057 0.000 0.242 720 D C -0.652 175.615 176.300 -0.055 0.000 1.093 720 D CA -0.348 53.535 54.000 -0.196 0.000 0.845 720 D CB 1.776 42.299 40.800 -0.462 0.000 1.124 720 D HN 0.163 nan 8.370 nan 0.000 0.467 721 V N 4.382 124.336 119.914 0.067 0.000 2.347 721 V HA 0.236 4.390 4.120 0.057 0.000 0.280 721 V C -2.185 174.022 176.094 0.189 0.000 1.021 721 V CA -1.789 60.608 62.300 0.162 0.000 0.847 721 V CB 1.472 33.476 31.823 0.302 0.000 0.990 721 V HN 0.315 nan 8.190 nan 0.000 0.444 722 P HA 0.227 nan 4.420 nan 0.000 0.268 722 P C -0.326 177.058 177.300 0.139 0.000 1.205 722 P CA 0.089 63.289 63.100 0.166 0.000 0.771 722 P CB 0.695 32.465 31.700 0.117 0.000 0.858 723 L N 0.000 121.300 121.223 0.129 0.000 2.949 723 L HA 0.000 4.374 4.340 0.057 0.000 0.249 723 L CA 0.000 54.894 54.840 0.090 0.000 0.813 723 L CB 0.000 42.111 42.059 0.086 0.000 0.961 723 L HN 0.000 nan 8.230 nan 0.000 0.502