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 2ouu_1_A DATA FIRST_RESID 446 DATA SEQUENCE SHMSICTSEE WQGLMQFTLP VRLCKEIELF HFDIGPFENM WPGIFVYMVH DATA SEQUENCE RSCGTSCFEL EKLCRFIMSV KKNYRRVPYH NWKHAVTVAH CMYAILQNNH DATA SEQUENCE TLFTDLERKG LLIACLCHDL DHRGFSNSYL QKFDHPLAAL YSTSTMEQHH DATA SEQUENCE FSQTVSILQL EGHNIFSTLS SSEYEQVLEI IRKAIIATDL ALYFGNRKQL DATA SEQUENCE EEMYQTGSLN LNNQSHRDRV IGLMMTACAL CSVTKLWPVT KLTANDIYAE DATA SEQUENCE FWAEGDEMKK LGIQPIPMMD RDKKDEVPQG QLGFYNAVAI PCYTTLTQIL DATA SEQUENCE PPTEPLLKAC RDNLSQWEKV IRGEETATW 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 446 S HA 0.000 nan 4.470 nan 0.000 0.327 446 S C 0.000 174.526 174.600 -0.124 0.000 1.055 446 S CA 0.000 58.104 58.200 -0.159 0.000 1.107 446 S CB 0.000 63.065 63.200 -0.226 0.000 0.593 447 H N 2.288 121.335 119.070 -0.039 0.000 2.551 447 H HA 0.550 5.105 4.556 -0.003 0.000 0.271 447 H C 0.493 175.797 175.328 -0.039 0.000 0.984 447 H CA -0.361 55.670 56.048 -0.028 0.000 1.164 447 H CB -0.023 29.733 29.762 -0.010 0.000 1.437 447 H HN 0.266 nan 8.280 nan 0.000 0.550 448 M N 0.913 120.346 119.600 -0.278 0.000 2.342 448 M HA 0.326 4.804 4.480 -0.003 0.000 0.332 448 M C 0.069 176.293 176.300 -0.126 0.000 1.166 448 M CA -0.436 54.755 55.300 -0.183 0.000 1.086 448 M CB 1.661 34.089 32.600 -0.286 0.000 1.541 448 M HN 0.111 nan 8.290 nan 0.000 0.462 449 S N 2.029 117.675 115.700 -0.090 0.000 2.580 449 S HA 0.568 5.036 4.470 -0.003 0.000 0.274 449 S C -0.162 174.380 174.600 -0.098 0.000 1.329 449 S CA -0.617 57.540 58.200 -0.072 0.000 1.036 449 S CB 0.850 64.020 63.200 -0.051 0.000 0.919 449 S HN 0.630 nan 8.310 nan 0.000 0.515 450 I N 2.183 122.711 120.570 -0.070 0.000 2.603 450 I HA 0.436 4.604 4.170 -0.003 0.000 0.300 450 I C 0.219 176.350 176.117 0.022 0.000 1.017 450 I CA -1.065 60.207 61.300 -0.046 0.000 1.098 450 I CB 1.023 38.983 38.000 -0.066 0.000 1.279 450 I HN 0.875 nan 8.210 nan 0.000 0.437 451 C N 3.620 122.971 119.300 0.085 0.000 2.705 451 C HA 0.583 5.041 4.460 -0.003 0.000 0.382 451 C C 0.978 176.057 174.990 0.148 0.000 1.322 451 C CA -0.160 58.914 59.018 0.093 0.000 2.290 451 C CB -0.081 27.730 27.740 0.119 0.000 2.650 451 C HN 0.848 nan 8.230 nan 0.000 0.695 452 T N -1.000 113.626 114.554 0.119 0.000 2.927 452 T HA 0.329 4.678 4.350 -0.003 0.000 0.281 452 T C 1.025 175.808 174.700 0.139 0.000 0.998 452 T CA 0.228 62.393 62.100 0.108 0.000 1.019 452 T CB 1.336 70.222 68.868 0.029 0.000 1.061 452 T HN 1.028 nan 8.240 nan 0.000 0.518 453 S N -0.335 115.401 115.700 0.060 0.000 2.370 453 S HA -0.213 4.256 4.470 -0.003 0.000 0.226 453 S C 1.843 176.171 174.600 -0.452 0.000 1.033 453 S CA 1.981 60.056 58.200 -0.209 0.000 1.011 453 S CB -0.738 62.391 63.200 -0.119 0.000 0.852 453 S HN 0.862 nan 8.310 nan 0.000 0.457 454 E N 0.161 120.229 120.200 -0.220 0.000 2.077 454 E HA -0.191 4.157 4.350 -0.003 0.000 0.193 454 E C 1.979 178.478 176.600 -0.168 0.000 0.989 454 E CA 1.423 57.706 56.400 -0.195 0.000 0.800 454 E CB -0.151 29.484 29.700 -0.108 0.000 0.746 454 E HN 0.703 nan 8.360 nan 0.000 0.452 455 E N 0.181 120.325 120.200 -0.092 0.000 2.028 455 E HA -0.171 4.177 4.350 -0.003 0.000 0.191 455 E C 2.033 178.655 176.600 0.037 0.000 0.988 455 E CA 1.513 57.898 56.400 -0.025 0.000 0.799 455 E CB -0.414 29.291 29.700 0.009 0.000 0.755 455 E HN 0.603 nan 8.360 nan 0.000 0.447 456 W N 1.033 122.315 121.300 -0.031 0.000 2.476 456 W HA -0.036 4.623 4.660 -0.003 0.000 0.281 456 W C 1.376 177.896 176.519 0.002 0.000 1.230 456 W CA 0.393 57.722 57.345 -0.025 0.000 1.287 456 W CB -0.432 28.998 29.460 -0.050 0.000 1.108 456 W HN 0.045 nan 8.180 nan 0.000 0.567 457 Q N 0.920 120.363 119.800 -0.594 0.000 2.167 457 Q HA -0.037 4.302 4.340 -0.003 0.000 0.202 457 Q C 2.704 178.605 176.000 -0.165 0.000 0.970 457 Q CA 1.661 57.125 55.803 -0.566 0.000 0.855 457 Q CB -0.517 27.749 28.738 -0.786 0.000 0.911 457 Q HN 0.450 nan 8.270 nan 0.000 0.438 458 G N 1.121 109.853 108.800 -0.112 0.000 2.418 458 G HA2 -0.246 3.713 3.960 -0.003 0.000 0.217 458 G HA3 -0.246 3.713 3.960 -0.003 0.000 0.217 458 G C 1.368 176.318 174.900 0.083 0.000 1.158 458 G CA 0.527 45.619 45.100 -0.013 0.000 0.771 458 G HN 0.257 nan 8.290 nan 0.000 0.545 459 L N 0.283 121.568 121.223 0.104 0.000 2.056 459 L HA 0.170 4.509 4.340 -0.003 0.000 0.207 459 L C 2.696 179.702 176.870 0.227 0.000 1.078 459 L CA 1.588 56.526 54.840 0.163 0.000 0.749 459 L CB -0.384 41.769 42.059 0.157 0.000 0.901 459 L HN 0.214 nan 8.230 nan 0.000 0.433 460 M N -1.307 118.422 119.600 0.215 0.000 2.202 460 M HA -0.199 4.279 4.480 -0.003 0.000 0.262 460 M C 1.620 178.023 176.300 0.172 0.000 1.063 460 M CA 1.439 56.871 55.300 0.220 0.000 1.097 460 M CB -0.049 32.703 32.600 0.253 0.000 1.382 460 M HN 0.385 nan 8.290 nan 0.000 0.413 461 Q N -1.056 118.827 119.800 0.138 0.000 2.392 461 Q HA 0.106 4.445 4.340 -0.003 0.000 0.203 461 Q C 0.098 176.169 176.000 0.118 0.000 0.917 461 Q CA 0.105 55.967 55.803 0.099 0.000 0.939 461 Q CB -0.152 28.616 28.738 0.050 0.000 1.063 461 Q HN 0.385 nan 8.270 nan 0.000 0.516 462 F N 2.048 122.024 119.950 0.043 0.000 2.529 462 F HA 0.072 4.597 4.527 -0.003 0.000 0.365 462 F C -0.162 175.661 175.800 0.038 0.000 1.102 462 F CA 0.502 58.524 58.000 0.038 0.000 1.271 462 F CB 0.799 39.831 39.000 0.052 0.000 1.120 462 F HN -0.297 nan 8.300 nan 0.000 0.579 463 T N 7.958 121.934 114.554 -0.964 0.000 2.841 463 T HA 0.351 4.699 4.350 -0.003 0.000 0.285 463 T C -0.822 173.247 174.700 -1.052 0.000 0.991 463 T CA -0.565 61.112 62.100 -0.705 0.000 0.966 463 T CB 1.213 69.871 68.868 -0.350 0.000 0.962 463 T HN 0.516 nan 8.240 nan 0.000 0.438 464 L N 6.137 126.993 121.223 -0.613 0.000 2.426 464 L HA 0.390 4.729 4.340 -0.003 0.000 0.271 464 L C -1.786 174.906 176.870 -0.296 0.000 1.169 464 L CA -1.552 53.068 54.840 -0.365 0.000 0.836 464 L CB 0.005 41.934 42.059 -0.217 0.000 1.112 464 L HN 0.395 nan 8.230 nan 0.000 0.465 465 P HA 0.017 nan 4.420 nan 0.000 0.271 465 P C 1.027 178.221 177.300 -0.178 0.000 1.216 465 P CA -0.215 62.784 63.100 -0.169 0.000 0.771 465 P CB 0.792 32.422 31.700 -0.116 0.000 0.864 466 V N 3.000 122.832 119.914 -0.137 0.000 2.282 466 V HA -0.309 3.809 4.120 -0.003 0.000 0.249 466 V C 2.226 178.250 176.094 -0.117 0.000 1.057 466 V CA 1.604 63.833 62.300 -0.119 0.000 1.032 466 V CB -1.520 30.257 31.823 -0.077 0.000 0.645 466 V HN 0.434 nan 8.190 nan 0.000 0.447 467 R N -0.022 120.422 120.500 -0.094 0.000 2.152 467 R HA 0.031 4.369 4.340 -0.003 0.000 0.232 467 R C 2.191 178.426 176.300 -0.108 0.000 1.117 467 R CA 1.488 57.544 56.100 -0.074 0.000 0.981 467 R CB -0.523 29.754 30.300 -0.038 0.000 0.870 467 R HN 0.480 nan 8.270 nan 0.000 0.451 468 L N 0.340 121.460 121.223 -0.173 0.000 2.240 468 L HA -0.071 4.267 4.340 -0.003 0.000 0.211 468 L C 1.900 178.561 176.870 -0.349 0.000 1.106 468 L CA 1.248 55.932 54.840 -0.260 0.000 0.793 468 L CB -0.245 41.598 42.059 -0.359 0.000 0.927 468 L HN 0.180 nan 8.230 nan 0.000 0.446 469 C N 0.361 119.454 119.300 -0.345 0.000 2.398 469 C HA -0.232 4.226 4.460 -0.003 0.000 0.276 469 C C 2.705 177.574 174.990 -0.202 0.000 1.222 469 C CA 1.380 60.158 59.018 -0.400 0.000 1.746 469 C CB -1.123 26.428 27.740 -0.315 0.000 2.039 469 C HN 0.648 nan 8.230 nan 0.000 0.470 470 K N 0.769 121.095 120.400 -0.122 0.000 2.209 470 K HA -0.126 4.192 4.320 -0.003 0.000 0.204 470 K C 1.504 178.044 176.600 -0.099 0.000 1.048 470 K CA 1.444 57.695 56.287 -0.060 0.000 0.940 470 K CB -0.309 32.175 32.500 -0.026 0.000 0.729 470 K HN 0.425 nan 8.250 nan 0.000 0.451 471 E N 1.394 121.482 120.200 -0.186 0.000 2.152 471 E HA -0.064 4.284 4.350 -0.003 0.000 0.192 471 E C 2.069 178.335 176.600 -0.557 0.000 0.983 471 E CA 0.837 57.100 56.400 -0.228 0.000 0.818 471 E CB -0.201 29.430 29.700 -0.115 0.000 0.758 471 E HN 0.466 nan 8.360 nan 0.000 0.467 472 I N 1.617 121.732 120.570 -0.757 0.000 2.567 472 I HA -0.199 3.969 4.170 -0.003 0.000 0.257 472 I C 1.956 178.090 176.117 0.028 0.000 1.184 472 I CA 0.835 61.705 61.300 -0.717 0.000 1.451 472 I CB -0.171 37.554 38.000 -0.458 0.000 1.089 472 I HN -0.056 nan 8.210 nan 0.000 0.441 473 E N 0.974 121.192 120.200 0.031 0.000 2.274 473 E HA 0.032 4.380 4.350 -0.003 0.000 0.194 473 E C 0.863 177.390 176.600 -0.121 0.000 0.996 473 E CA 0.505 56.917 56.400 0.019 0.000 0.840 473 E CB -0.079 29.605 29.700 -0.027 0.000 0.772 473 E HN 0.461 nan 8.360 nan 0.000 0.491 474 L N 0.438 121.621 121.223 -0.068 0.000 2.371 474 L HA 0.196 4.534 4.340 -0.003 0.000 0.272 474 L C 1.354 178.219 176.870 -0.009 0.000 1.124 474 L CA -0.542 54.239 54.840 -0.098 0.000 0.816 474 L CB 0.274 42.245 42.059 -0.148 0.000 1.129 474 L HN -0.122 nan 8.230 nan 0.000 0.448 475 F N 0.868 120.879 119.950 0.101 0.000 2.126 475 F HA -0.231 4.295 4.527 -0.003 0.000 0.299 475 F C 2.547 178.473 175.800 0.210 0.000 1.096 475 F CA 1.420 59.512 58.000 0.152 0.000 1.255 475 F CB -0.287 38.785 39.000 0.120 0.000 0.997 475 F HN 0.669 nan 8.300 nan 0.000 0.479 476 H N -1.340 117.969 119.070 0.398 0.000 2.547 476 H HA -0.057 4.498 4.556 -0.003 0.000 0.266 476 H C 0.651 176.122 175.328 0.238 0.000 0.988 476 H CA -0.249 55.961 56.048 0.270 0.000 1.147 476 H CB -1.251 28.628 29.762 0.195 0.000 1.365 476 H HN 0.189 nan 8.280 nan 0.000 0.589 477 F N 3.704 123.494 119.950 -0.267 0.000 2.623 477 F HA 0.004 4.529 4.527 -0.003 0.000 0.386 477 F C 0.036 175.734 175.800 -0.169 0.000 1.068 477 F CA -0.094 57.750 58.000 -0.261 0.000 1.265 477 F CB 0.404 39.139 39.000 -0.440 0.000 1.026 477 F HN 0.134 nan 8.300 nan 0.000 0.568 478 D N 6.522 126.438 120.400 -0.807 0.000 2.414 478 D HA 0.160 4.799 4.640 -0.003 0.000 0.232 478 D C 0.952 176.753 176.300 -0.831 0.000 1.070 478 D CA -0.460 53.186 54.000 -0.590 0.000 0.839 478 D CB 0.460 41.090 40.800 -0.283 0.000 1.079 478 D HN 0.536 nan 8.370 nan 0.000 0.521 479 I N 1.333 121.548 120.570 -0.591 0.000 3.001 479 I HA 0.165 4.334 4.170 -0.003 0.000 0.268 479 I C 1.779 177.983 176.117 0.145 0.000 1.267 479 I CA 0.332 61.522 61.300 -0.185 0.000 1.472 479 I CB -0.226 37.608 38.000 -0.277 0.000 1.089 479 I HN 0.379 nan 8.210 nan 0.000 0.468 480 G N 3.396 112.157 108.800 -0.065 0.000 2.624 480 G HA2 -0.262 3.696 3.960 -0.003 0.000 0.221 480 G HA3 -0.262 3.696 3.960 -0.003 0.000 0.221 480 G C -0.242 174.667 174.900 0.015 0.000 1.169 480 G CA 1.411 46.540 45.100 0.049 0.000 0.771 480 G HN 0.517 nan 8.290 nan 0.000 0.598 481 P HA 0.152 nan 4.420 nan 0.000 0.249 481 P C -0.282 176.604 177.300 -0.691 0.000 1.241 481 P CA 0.282 63.030 63.100 -0.586 0.000 0.781 481 P CB -0.228 31.000 31.700 -0.787 0.000 1.088 482 F N -0.618 119.381 119.950 0.082 0.000 2.818 482 F HA 0.336 4.861 4.527 -0.003 0.000 0.369 482 F C 1.810 177.408 175.800 -0.336 0.000 1.327 482 F CA -0.597 57.409 58.000 0.010 0.000 1.211 482 F CB 0.201 39.300 39.000 0.166 0.000 1.036 482 F HN -0.155 nan 8.300 nan 0.000 0.510 483 E N 1.963 121.802 120.200 -0.602 0.000 2.086 483 E HA -0.287 4.061 4.350 -0.003 0.000 0.200 483 E C 2.151 178.158 176.600 -0.988 0.000 1.012 483 E CA 2.045 57.487 56.400 -1.597 0.000 0.812 483 E CB 0.015 29.012 29.700 -1.171 0.000 0.743 483 E HN 0.552 nan 8.360 nan 0.000 0.453 484 N N 0.345 118.777 118.700 -0.447 0.000 2.364 484 N HA -0.202 4.536 4.740 -0.003 0.000 0.183 484 N C 1.499 176.840 175.510 -0.282 0.000 1.022 484 N CA 1.366 54.256 53.050 -0.266 0.000 0.883 484 N CB -0.271 38.148 38.487 -0.113 0.000 0.965 484 N HN 0.362 nan 8.380 nan 0.000 0.438 485 M N -1.664 117.809 119.600 -0.212 0.000 2.441 485 M HA 0.145 4.624 4.480 -0.003 0.000 0.244 485 M C 0.910 177.203 176.300 -0.011 0.000 1.122 485 M CA -0.176 55.002 55.300 -0.203 0.000 1.041 485 M CB -0.037 32.663 32.600 0.167 0.000 1.438 485 M HN -0.014 nan 8.290 nan 0.000 0.484 486 W N 2.282 123.569 121.300 -0.022 0.000 2.317 486 W HA -0.125 4.534 4.660 -0.003 0.000 0.318 486 W C -0.483 176.080 176.519 0.074 0.000 1.227 486 W CA 1.388 58.736 57.345 0.005 0.000 1.269 486 W CB -2.714 26.713 29.460 -0.055 0.000 1.155 486 W HN 0.194 nan 8.180 nan 0.000 0.484 487 P HA -0.069 nan 4.420 nan 0.000 0.218 487 P C 1.823 179.257 177.300 0.222 0.000 1.149 487 P CA 2.543 65.880 63.100 0.395 0.000 0.817 487 P CB -0.434 31.448 31.700 0.303 0.000 0.785 488 G N 0.303 109.092 108.800 -0.019 0.000 2.408 488 G HA2 -0.174 3.784 3.960 -0.003 0.000 0.217 488 G HA3 -0.174 3.784 3.960 -0.003 0.000 0.217 488 G C 1.673 176.710 174.900 0.228 0.000 1.150 488 G CA 0.283 45.435 45.100 0.087 0.000 0.776 488 G HN 0.232 nan 8.290 nan 0.000 0.542 489 I N -0.457 120.228 120.570 0.191 0.000 2.286 489 I HA -0.096 4.072 4.170 -0.003 0.000 0.248 489 I C 2.369 178.572 176.117 0.144 0.000 1.115 489 I CA 0.788 62.184 61.300 0.160 0.000 1.392 489 I CB -0.198 37.906 38.000 0.173 0.000 1.065 489 I HN 0.168 nan 8.210 nan 0.000 0.418 490 F N 1.171 121.153 119.950 0.052 0.000 2.146 490 F HA -0.173 4.353 4.527 -0.003 0.000 0.298 490 F C 2.334 178.126 175.800 -0.013 0.000 1.096 490 F CA 1.413 59.422 58.000 0.015 0.000 1.275 490 F CB -0.320 38.719 39.000 0.065 0.000 1.008 490 F HN -0.242 nan 8.300 nan 0.000 0.480 491 V N -0.227 119.702 119.914 0.026 0.000 2.332 491 V HA -0.342 3.777 4.120 -0.003 0.000 0.248 491 V C 2.118 177.983 176.094 -0.380 0.000 1.055 491 V CA 2.259 64.440 62.300 -0.199 0.000 1.038 491 V CB -1.218 30.572 31.823 -0.054 0.000 0.651 491 V HN 0.561 nan 8.190 nan 0.000 0.450 492 Y N 0.302 120.445 120.300 -0.262 0.000 2.181 492 Y HA -0.268 4.280 4.550 -0.003 0.000 0.288 492 Y C 2.456 178.148 175.900 -0.346 0.000 1.146 492 Y CA 1.977 59.944 58.100 -0.220 0.000 1.164 492 Y CB -0.263 38.113 38.460 -0.140 0.000 0.982 492 Y HN 0.161 nan 8.280 nan 0.000 0.515 493 M N -1.208 118.064 119.600 -0.546 0.000 2.117 493 M HA -0.215 4.263 4.480 -0.003 0.000 0.262 493 M C 2.020 177.975 176.300 -0.574 0.000 1.065 493 M CA 1.553 56.285 55.300 -0.948 0.000 1.114 493 M CB -0.524 31.495 32.600 -0.968 0.000 1.361 493 M HN 0.183 nan 8.290 nan 0.000 0.408 494 V N -0.265 119.310 119.914 -0.565 0.000 2.295 494 V HA -0.295 3.823 4.120 -0.003 0.000 0.246 494 V C 2.013 178.013 176.094 -0.156 0.000 1.049 494 V CA 1.986 64.078 62.300 -0.346 0.000 1.024 494 V CB -1.014 30.613 31.823 -0.326 0.000 0.648 494 V HN 0.497 nan 8.190 nan 0.000 0.447 495 H N -0.704 118.224 119.070 -0.237 0.000 2.387 495 H HA -0.085 4.469 4.556 -0.003 0.000 0.299 495 H C 2.529 177.715 175.328 -0.236 0.000 1.090 495 H CA 0.972 56.901 56.048 -0.198 0.000 1.332 495 H CB 0.129 29.802 29.762 -0.149 0.000 1.386 495 H HN 0.164 nan 8.280 nan 0.000 0.516 496 R N 0.325 120.690 120.500 -0.225 0.000 2.148 496 R HA 0.003 4.341 4.340 -0.003 0.000 0.223 496 R C 2.191 178.436 176.300 -0.092 0.000 1.088 496 R CA 0.598 56.568 56.100 -0.216 0.000 0.985 496 R CB -0.072 30.020 30.300 -0.348 0.000 0.880 496 R HN 0.244 nan 8.270 nan 0.000 0.451 497 S N -0.723 114.951 115.700 -0.043 0.000 2.421 497 S HA -0.030 4.438 4.470 -0.003 0.000 0.224 497 S C 1.552 176.116 174.600 -0.060 0.000 1.035 497 S CA 0.669 58.854 58.200 -0.026 0.000 0.953 497 S CB 0.297 63.514 63.200 0.028 0.000 0.810 497 S HN 0.345 nan 8.310 nan 0.000 0.497 498 C N 1.301 120.552 119.300 -0.081 0.000 3.525 498 C HA 0.645 5.104 4.460 -0.003 0.000 0.289 498 C C 1.055 175.975 174.990 -0.117 0.000 1.496 498 C CA -0.552 58.403 59.018 -0.105 0.000 1.804 498 C CB -0.767 26.876 27.740 -0.163 0.000 2.708 498 C HN 0.698 nan 8.230 nan 0.000 0.642 499 G N 1.455 110.195 108.800 -0.100 0.000 2.690 499 G HA2 -0.129 3.829 3.960 -0.003 0.000 0.686 499 G HA3 -0.129 3.829 3.960 -0.003 0.000 0.686 499 G C 0.547 175.353 174.900 -0.157 0.000 1.277 499 G CA 0.110 45.140 45.100 -0.117 0.000 0.799 499 G HN 0.584 nan 8.290 nan 0.000 0.613 500 T N -2.194 112.208 114.554 -0.253 0.000 3.007 500 T HA 0.089 4.437 4.350 -0.003 0.000 0.270 500 T C 1.952 176.478 174.700 -0.291 0.000 1.107 500 T CA 2.154 63.961 62.100 -0.487 0.000 1.118 500 T CB 0.008 68.633 68.868 -0.405 0.000 0.889 500 T HN 0.985 nan 8.240 nan 0.000 0.506 501 S N 0.482 116.086 115.700 -0.160 0.000 2.554 501 S HA 0.153 4.621 4.470 -0.003 0.000 0.226 501 S C 2.197 176.740 174.600 -0.095 0.000 0.980 501 S CA 0.047 58.193 58.200 -0.090 0.000 0.939 501 S CB -0.576 62.583 63.200 -0.068 0.000 0.832 501 S HN 0.888 nan 8.310 nan 0.000 0.486 502 C N 0.722 119.921 119.300 -0.168 0.000 2.403 502 C HA 0.055 4.514 4.460 -0.003 0.000 0.277 502 C C 0.526 175.242 174.990 -0.457 0.000 1.248 502 C CA 0.054 58.853 59.018 -0.366 0.000 1.762 502 C CB -1.391 26.033 27.740 -0.526 0.000 2.014 502 C HN 0.320 nan 8.230 nan 0.000 0.486 503 F N 0.255 120.210 119.950 0.009 0.000 2.588 503 F HA 0.477 5.003 4.527 -0.003 0.000 0.310 503 F C -0.070 175.726 175.800 -0.007 0.000 1.082 503 F CA -1.358 56.623 58.000 -0.031 0.000 0.929 503 F CB 0.791 39.741 39.000 -0.084 0.000 1.254 503 F HN 0.036 nan 8.300 nan 0.000 0.455 504 E N 2.199 122.509 120.200 0.183 0.000 2.366 504 E HA 0.036 4.385 4.350 -0.003 0.000 0.266 504 E C 0.816 177.470 176.600 0.091 0.000 1.015 504 E CA -0.125 56.330 56.400 0.092 0.000 0.906 504 E CB 0.948 30.669 29.700 0.036 0.000 0.979 504 E HN 0.550 nan 8.360 nan 0.000 0.443 505 L N 4.652 125.944 121.223 0.114 0.000 2.013 505 L HA -0.266 4.072 4.340 -0.003 0.000 0.212 505 L C 1.644 178.562 176.870 0.079 0.000 1.073 505 L CA 2.055 56.982 54.840 0.144 0.000 0.753 505 L CB -0.223 41.939 42.059 0.172 0.000 0.890 505 L HN 0.521 nan 8.230 nan 0.000 0.432 506 E N -0.332 119.881 120.200 0.022 0.000 2.051 506 E HA -0.219 4.129 4.350 -0.003 0.000 0.192 506 E C 2.184 178.568 176.600 -0.360 0.000 0.991 506 E CA 1.623 57.938 56.400 -0.142 0.000 0.799 506 E CB -0.218 29.373 29.700 -0.181 0.000 0.748 506 E HN 0.462 nan 8.360 nan 0.000 0.449 507 K N 0.031 120.278 120.400 -0.256 0.000 2.097 507 K HA -0.109 4.209 4.320 -0.003 0.000 0.206 507 K C 2.095 178.544 176.600 -0.252 0.000 1.049 507 K CA 0.881 56.992 56.287 -0.293 0.000 0.933 507 K CB -0.211 32.172 32.500 -0.195 0.000 0.717 507 K HN 0.048 nan 8.250 nan 0.000 0.442 508 L N 1.104 122.236 121.223 -0.153 0.000 2.046 508 L HA -0.180 4.158 4.340 -0.003 0.000 0.208 508 L C 2.019 178.897 176.870 0.014 0.000 1.077 508 L CA 1.716 56.496 54.840 -0.100 0.000 0.747 508 L CB -0.474 41.597 42.059 0.021 0.000 0.896 508 L HN 0.177 nan 8.230 nan 0.000 0.432 509 C N -0.472 118.834 119.300 0.010 0.000 2.440 509 C HA -0.069 4.389 4.460 -0.003 0.000 0.278 509 C C 2.771 177.749 174.990 -0.020 0.000 1.295 509 C CA 0.603 59.674 59.018 0.089 0.000 1.738 509 C CB -0.973 26.913 27.740 0.243 0.000 1.987 509 C HN 0.508 nan 8.230 nan 0.000 0.492 510 R N -0.186 120.119 120.500 -0.325 0.000 2.073 510 R HA -0.126 4.212 4.340 -0.003 0.000 0.234 510 R C 2.107 178.132 176.300 -0.459 0.000 1.134 510 R CA 1.654 57.393 56.100 -0.602 0.000 0.952 510 R CB -0.655 28.908 30.300 -1.228 0.000 0.850 510 R HN 0.562 nan 8.270 nan 0.000 0.433 511 F N 1.694 121.369 119.950 -0.458 0.000 2.069 511 F HA -0.225 4.300 4.527 -0.003 0.000 0.298 511 F C 2.078 177.827 175.800 -0.084 0.000 1.113 511 F CA 1.566 59.453 58.000 -0.187 0.000 1.214 511 F CB -0.241 38.624 39.000 -0.223 0.000 0.978 511 F HN -0.117 nan 8.300 nan 0.000 0.474 512 I N -0.327 120.300 120.570 0.094 0.000 2.163 512 I HA -0.362 3.806 4.170 -0.003 0.000 0.243 512 I C 2.295 178.332 176.117 -0.133 0.000 1.085 512 I CA 1.206 62.533 61.300 0.045 0.000 1.347 512 I CB -0.456 37.674 38.000 0.217 0.000 1.044 512 I HN 0.199 nan 8.210 nan 0.000 0.408 513 M N -0.281 119.260 119.600 -0.098 0.000 2.296 513 M HA -0.109 4.369 4.480 -0.003 0.000 0.265 513 M C 2.435 178.619 176.300 -0.192 0.000 1.064 513 M CA 1.428 56.634 55.300 -0.157 0.000 1.109 513 M CB -1.273 31.314 32.600 -0.022 0.000 1.396 513 M HN 0.104 nan 8.290 nan 0.000 0.430 514 S N 0.132 115.747 115.700 -0.141 0.000 2.414 514 S HA -0.022 4.447 4.470 -0.003 0.000 0.227 514 S C 2.155 176.615 174.600 -0.234 0.000 1.022 514 S CA 0.598 58.724 58.200 -0.123 0.000 0.958 514 S CB -0.065 63.150 63.200 0.024 0.000 0.797 514 S HN 0.239 nan 8.310 nan 0.000 0.493 515 V N 2.307 122.019 119.914 -0.338 0.000 2.343 515 V HA -0.199 3.919 4.120 -0.003 0.000 0.247 515 V C 2.422 178.437 176.094 -0.131 0.000 1.051 515 V CA 1.827 63.966 62.300 -0.268 0.000 1.036 515 V CB -0.505 31.145 31.823 -0.289 0.000 0.654 515 V HN 0.457 nan 8.190 nan 0.000 0.451 516 K N 0.451 120.571 120.400 -0.468 0.000 2.032 516 K HA -0.279 4.039 4.320 -0.003 0.000 0.209 516 K C 2.253 178.638 176.600 -0.358 0.000 1.048 516 K CA 2.100 57.861 56.287 -0.876 0.000 0.927 516 K CB -0.226 31.341 32.500 -1.554 0.000 0.712 516 K HN 0.336 nan 8.250 nan 0.000 0.441 517 K N 0.181 120.418 120.400 -0.271 0.000 2.280 517 K HA -0.059 4.259 4.320 -0.003 0.000 0.202 517 K C 0.954 177.507 176.600 -0.078 0.000 1.047 517 K CA 1.089 57.287 56.287 -0.149 0.000 0.942 517 K CB 0.124 32.550 32.500 -0.123 0.000 0.739 517 K HN 0.239 nan 8.250 nan 0.000 0.457 518 N N -0.262 118.390 118.700 -0.079 0.000 2.235 518 N HA -0.010 4.728 4.740 -0.003 0.000 0.209 518 N C -0.894 174.556 175.510 -0.100 0.000 1.122 518 N CA 0.150 53.149 53.050 -0.085 0.000 0.845 518 N CB 0.457 38.860 38.487 -0.140 0.000 1.004 518 N HN 0.086 nan 8.380 nan 0.000 0.499 519 Y N 1.258 121.548 120.300 -0.017 0.000 2.334 519 Y HA 0.281 4.830 4.550 -0.003 0.000 0.328 519 Y C 0.994 176.924 175.900 0.051 0.000 1.130 519 Y CA -0.456 57.674 58.100 0.051 0.000 1.163 519 Y CB 1.047 39.579 38.460 0.119 0.000 1.207 519 Y HN -0.284 nan 8.280 nan 0.000 0.471 520 R N 1.815 122.439 120.500 0.207 0.000 2.553 520 R HA 0.411 4.749 4.340 -0.003 0.000 0.263 520 R C -0.283 176.106 176.300 0.148 0.000 1.066 520 R CA -0.988 55.200 56.100 0.146 0.000 1.135 520 R CB 0.670 31.046 30.300 0.127 0.000 1.148 520 R HN 0.608 nan 8.270 nan 0.000 0.558 521 R N 1.387 121.948 120.500 0.103 0.000 4.138 521 R HA 0.098 4.436 4.340 -0.003 0.000 0.206 521 R C -0.038 176.303 176.300 0.068 0.000 1.667 521 R CA -0.224 55.927 56.100 0.084 0.000 1.481 521 R CB -0.322 30.015 30.300 0.062 0.000 1.388 521 R HN 0.319 nan 8.270 nan 0.000 0.776 522 V N -1.881 118.076 119.914 0.071 0.000 2.966 522 V HA 0.427 4.545 4.120 -0.003 0.000 0.317 522 V C -1.929 174.165 176.094 0.000 0.000 1.070 522 V CA -2.169 60.153 62.300 0.037 0.000 1.008 522 V CB 1.702 33.560 31.823 0.059 0.000 1.070 522 V HN 0.145 nan 8.190 nan 0.000 0.457 523 P HA -0.049 nan 4.420 nan 0.000 0.218 523 P C 0.631 177.892 177.300 -0.064 0.000 1.149 523 P CA 1.567 64.637 63.100 -0.051 0.000 0.817 523 P CB 0.058 31.710 31.700 -0.081 0.000 0.785 524 Y N -1.861 118.251 120.300 -0.314 0.000 2.769 524 Y HA 0.221 4.769 4.550 -0.003 0.000 0.266 524 Y C 0.684 176.247 175.900 -0.561 0.000 1.091 524 Y CA 0.205 58.006 58.100 -0.498 0.000 1.272 524 Y CB -0.373 37.628 38.460 -0.765 0.000 1.469 524 Y HN -0.153 nan 8.280 nan 0.000 0.475 525 H N 2.309 121.054 119.070 -0.542 0.000 3.220 525 H HA 0.202 4.756 4.556 -0.003 0.000 0.225 525 H C -0.634 174.605 175.328 -0.148 0.000 1.869 525 H CA -0.046 55.656 56.048 -0.578 0.000 1.428 525 H CB -0.890 28.401 29.762 -0.785 0.000 1.792 525 H HN 0.390 nan 8.280 nan 0.000 0.595 526 N N -1.387 117.251 118.700 -0.103 0.000 3.002 526 N HA -0.012 4.726 4.740 -0.003 0.000 0.331 526 N C 0.938 176.309 175.510 -0.232 0.000 1.384 526 N CA -1.148 51.931 53.050 0.048 0.000 0.780 526 N CB 0.173 38.683 38.487 0.037 0.000 1.492 526 N HN 0.372 nan 8.380 nan 0.000 0.608 527 W N 0.318 121.398 121.300 -0.367 0.000 2.338 527 W HA -0.184 4.474 4.660 -0.003 0.000 0.304 527 W C 1.391 177.639 176.519 -0.452 0.000 1.212 527 W CA 1.658 58.684 57.345 -0.532 0.000 1.264 527 W CB 0.048 29.431 29.460 -0.127 0.000 1.142 527 W HN 0.684 nan 8.180 nan 0.000 0.512 528 K N -0.207 119.942 120.400 -0.419 0.000 2.063 528 K HA -0.334 3.985 4.320 -0.003 0.000 0.208 528 K C 2.097 178.219 176.600 -0.797 0.000 1.048 528 K CA 2.166 57.909 56.287 -0.905 0.000 0.928 528 K CB -0.794 31.402 32.500 -0.506 0.000 0.713 528 K HN 0.168 nan 8.250 nan 0.000 0.442 529 H N 0.180 118.859 119.070 -0.651 0.000 2.352 529 H HA -0.050 4.504 4.556 -0.003 0.000 0.299 529 H C 1.654 176.700 175.328 -0.470 0.000 1.097 529 H CA 2.069 57.771 56.048 -0.577 0.000 1.311 529 H CB -0.328 29.013 29.762 -0.702 0.000 1.377 529 H HN 0.338 nan 8.280 nan 0.000 0.504 530 A N -0.037 122.367 122.820 -0.693 0.000 1.883 530 A HA -0.157 4.161 4.320 -0.003 0.000 0.217 530 A C 2.707 179.933 177.584 -0.597 0.000 1.186 530 A CA 2.108 53.771 52.037 -0.623 0.000 0.624 530 A CB -1.009 17.484 19.000 -0.846 0.000 0.822 530 A HN 0.342 nan 8.150 nan 0.000 0.444 531 V N -0.560 118.835 119.914 -0.866 0.000 2.548 531 V HA -0.172 3.946 4.120 -0.003 0.000 0.249 531 V C 2.652 178.488 176.094 -0.429 0.000 1.055 531 V CA 2.239 64.120 62.300 -0.698 0.000 1.065 531 V CB -1.211 30.008 31.823 -1.006 0.000 0.681 531 V HN 0.592 nan 8.190 nan 0.000 0.462 532 T N 0.237 114.488 114.554 -0.506 0.000 2.746 532 T HA -0.158 4.190 4.350 -0.003 0.000 0.267 532 T C 1.969 176.580 174.700 -0.148 0.000 1.039 532 T CA 1.700 63.627 62.100 -0.289 0.000 1.142 532 T CB -0.174 68.511 68.868 -0.304 0.000 0.866 532 T HN 0.294 nan 8.240 nan 0.000 0.444 533 V N 1.557 121.307 119.914 -0.273 0.000 2.358 533 V HA -0.114 4.004 4.120 -0.003 0.000 0.246 533 V C 2.848 178.880 176.094 -0.104 0.000 1.047 533 V CA 1.562 63.727 62.300 -0.225 0.000 1.035 533 V CB -1.136 30.431 31.823 -0.427 0.000 0.658 533 V HN 0.511 nan 8.190 nan 0.000 0.452 534 A N -0.541 122.244 122.820 -0.059 0.000 1.933 534 A HA -0.290 4.028 4.320 -0.003 0.000 0.218 534 A C 2.262 179.915 177.584 0.114 0.000 1.175 534 A CA 1.950 54.044 52.037 0.095 0.000 0.628 534 A CB -0.885 18.263 19.000 0.246 0.000 0.814 534 A HN 0.722 nan 8.150 nan 0.000 0.444 535 H N -0.802 118.301 119.070 0.055 0.000 2.387 535 H HA -0.171 4.383 4.556 -0.003 0.000 0.299 535 H C 2.231 177.646 175.328 0.144 0.000 1.090 535 H CA 1.931 58.050 56.048 0.119 0.000 1.332 535 H CB -0.519 29.315 29.762 0.120 0.000 1.386 535 H HN 0.495 nan 8.280 nan 0.000 0.516 536 C N 0.905 120.154 119.300 -0.085 0.000 2.429 536 C HA -0.158 4.300 4.460 -0.003 0.000 0.277 536 C C 2.958 177.907 174.990 -0.068 0.000 1.262 536 C CA 1.322 60.304 59.018 -0.060 0.000 1.733 536 C CB -1.169 26.622 27.740 0.084 0.000 2.010 536 C HN 0.665 nan 8.230 nan 0.000 0.483 537 M N -0.196 119.380 119.600 -0.040 0.000 2.117 537 M HA -0.112 4.367 4.480 -0.003 0.000 0.262 537 M C 1.902 178.168 176.300 -0.056 0.000 1.065 537 M CA 1.944 57.222 55.300 -0.036 0.000 1.114 537 M CB -1.326 31.266 32.600 -0.013 0.000 1.361 537 M HN 0.606 nan 8.290 nan 0.000 0.408 538 Y N 0.517 120.700 120.300 -0.194 0.000 2.128 538 Y HA -0.140 4.408 4.550 -0.003 0.000 0.284 538 Y C 2.164 177.895 175.900 -0.282 0.000 1.154 538 Y CA 2.191 60.158 58.100 -0.221 0.000 1.149 538 Y CB -0.932 37.397 38.460 -0.219 0.000 0.976 538 Y HN 0.295 nan 8.280 nan 0.000 0.505 539 A N 0.380 122.905 122.820 -0.492 0.000 1.902 539 A HA -0.166 4.152 4.320 -0.003 0.000 0.217 539 A C 2.358 179.604 177.584 -0.562 0.000 1.181 539 A CA 1.957 53.559 52.037 -0.725 0.000 0.623 539 A CB -1.137 17.370 19.000 -0.821 0.000 0.818 539 A HN 0.580 nan 8.150 nan 0.000 0.443 540 I N -0.362 120.123 120.570 -0.142 0.000 2.179 540 I HA -0.259 3.909 4.170 -0.003 0.000 0.242 540 I C 2.345 178.450 176.117 -0.020 0.000 1.088 540 I CA 1.181 62.543 61.300 0.103 0.000 1.357 540 I CB -0.334 37.739 38.000 0.121 0.000 1.051 540 I HN 0.296 nan 8.210 nan 0.000 0.409 541 L N -0.087 121.061 121.223 -0.126 0.000 2.083 541 L HA -0.208 4.130 4.340 -0.003 0.000 0.209 541 L C 2.557 179.385 176.870 -0.069 0.000 1.083 541 L CA 0.978 55.769 54.840 -0.082 0.000 0.752 541 L CB -0.608 41.383 42.059 -0.112 0.000 0.899 541 L HN 0.318 nan 8.230 nan 0.000 0.433 542 Q N -0.157 119.459 119.800 -0.307 0.000 2.364 542 Q HA -0.086 4.253 4.340 -0.003 0.000 0.207 542 Q C 1.230 177.218 176.000 -0.021 0.000 0.970 542 Q CA 0.914 56.547 55.803 -0.283 0.000 0.888 542 Q CB -0.151 28.225 28.738 -0.603 0.000 0.951 542 Q HN 0.583 nan 8.270 nan 0.000 0.469 543 N N 0.020 118.709 118.700 -0.018 0.000 2.205 543 N HA 0.076 4.814 4.740 -0.003 0.000 0.201 543 N C 0.046 175.605 175.510 0.082 0.000 1.128 543 N CA 0.081 53.171 53.050 0.067 0.000 0.867 543 N CB 0.622 39.187 38.487 0.131 0.000 0.996 543 N HN 0.219 nan 8.380 nan 0.000 0.503 544 N N -0.018 118.737 118.700 0.091 0.000 2.162 544 N HA -0.020 4.718 4.740 -0.003 0.000 0.232 544 N C 0.971 176.541 175.510 0.100 0.000 1.361 544 N CA -0.078 53.022 53.050 0.083 0.000 0.786 544 N CB 0.198 38.830 38.487 0.241 0.000 1.290 544 N HN 0.376 nan 8.380 nan 0.000 0.505 545 H N 0.720 119.848 119.070 0.097 0.000 2.426 545 H HA -0.092 4.462 4.556 -0.003 0.000 0.298 545 H C 1.554 176.938 175.328 0.093 0.000 1.107 545 H CA 1.902 58.013 56.048 0.106 0.000 1.298 545 H CB -0.675 29.093 29.762 0.011 0.000 1.377 545 H HN 0.097 nan 8.280 nan 0.000 0.519 546 T N -0.681 113.656 114.554 -0.363 0.000 3.072 546 T HA 0.054 4.403 4.350 -0.003 0.000 0.266 546 T C 2.058 176.668 174.700 -0.151 0.000 1.127 546 T CA 0.475 62.467 62.100 -0.180 0.000 1.107 546 T CB -0.459 68.271 68.868 -0.229 0.000 0.910 546 T HN 0.323 nan 8.240 nan 0.000 0.513 547 L N -1.093 120.005 121.223 -0.209 0.000 2.509 547 L HA 0.391 4.729 4.340 -0.003 0.000 0.222 547 L C -0.014 176.426 176.870 -0.716 0.000 1.123 547 L CA 0.129 54.695 54.840 -0.457 0.000 0.856 547 L CB -0.042 41.654 42.059 -0.605 0.000 0.985 547 L HN 0.236 nan 8.230 nan 0.000 0.456 548 F N -0.689 119.257 119.950 -0.007 0.000 2.522 548 F HA 0.321 4.846 4.527 -0.003 0.000 0.324 548 F C 0.942 176.750 175.800 0.012 0.000 1.077 548 F CA -1.103 56.901 58.000 0.008 0.000 0.944 548 F CB 1.466 40.477 39.000 0.018 0.000 1.175 548 F HN -0.224 nan 8.300 nan 0.000 0.468 549 T N -2.518 112.146 114.554 0.183 0.000 2.828 549 T HA 0.110 4.458 4.350 -0.003 0.000 0.290 549 T C 0.734 175.497 174.700 0.104 0.000 1.019 549 T CA -0.384 61.779 62.100 0.103 0.000 1.031 549 T CB 1.068 69.978 68.868 0.069 0.000 1.001 549 T HN 0.691 nan 8.240 nan 0.000 0.531 550 D N -0.266 120.170 120.400 0.059 0.000 2.123 550 D HA -0.124 4.515 4.640 -0.003 0.000 0.196 550 D C 1.796 178.117 176.300 0.035 0.000 0.992 550 D CA 0.912 54.931 54.000 0.032 0.000 0.833 550 D CB -0.285 40.516 40.800 0.002 0.000 0.954 550 D HN 0.423 nan 8.370 nan 0.000 0.455 551 L N 0.739 121.987 121.223 0.042 0.000 2.046 551 L HA -0.074 4.264 4.340 -0.003 0.000 0.208 551 L C 1.989 178.891 176.870 0.054 0.000 1.077 551 L CA 1.759 56.625 54.840 0.043 0.000 0.747 551 L CB -0.491 41.583 42.059 0.025 0.000 0.896 551 L HN 0.080 nan 8.230 nan 0.000 0.432 552 E N -1.014 119.231 120.200 0.075 0.000 2.072 552 E HA -0.194 4.154 4.350 -0.003 0.000 0.191 552 E C 2.276 178.910 176.600 0.056 0.000 0.985 552 E CA 0.983 57.433 56.400 0.083 0.000 0.801 552 E CB -0.108 29.696 29.700 0.174 0.000 0.750 552 E HN 0.457 nan 8.360 nan 0.000 0.452 553 R N 1.001 121.542 120.500 0.068 0.000 2.081 553 R HA -0.102 4.236 4.340 -0.003 0.000 0.235 553 R C 2.269 178.612 176.300 0.072 0.000 1.131 553 R CA 1.147 57.269 56.100 0.037 0.000 0.960 553 R CB -0.162 30.166 30.300 0.046 0.000 0.856 553 R HN 0.069 nan 8.270 nan 0.000 0.436 554 K N -0.176 120.284 120.400 0.099 0.000 2.026 554 K HA -0.094 4.224 4.320 -0.003 0.000 0.208 554 K C 2.234 179.036 176.600 0.335 0.000 1.048 554 K CA 1.431 57.850 56.287 0.220 0.000 0.929 554 K CB -0.348 32.291 32.500 0.232 0.000 0.713 554 K HN 0.281 nan 8.250 nan 0.000 0.439 555 G N 1.466 110.398 108.800 0.220 0.000 2.418 555 G HA2 -0.225 3.733 3.960 -0.003 0.000 0.217 555 G HA3 -0.225 3.733 3.960 -0.003 0.000 0.217 555 G C 1.497 176.493 174.900 0.161 0.000 1.158 555 G CA 0.600 45.799 45.100 0.165 0.000 0.771 555 G HN 0.090 nan 8.290 nan 0.000 0.545 556 L N -0.211 121.072 121.223 0.099 0.000 2.093 556 L HA 0.060 4.399 4.340 -0.003 0.000 0.208 556 L C 2.881 179.829 176.870 0.130 0.000 1.085 556 L CA 0.390 55.268 54.840 0.063 0.000 0.755 556 L CB -0.340 41.689 42.059 -0.049 0.000 0.904 556 L HN 0.188 nan 8.230 nan 0.000 0.435 557 L N -0.643 120.690 121.223 0.184 0.000 2.093 557 L HA -0.207 4.132 4.340 -0.003 0.000 0.208 557 L C 2.516 179.667 176.870 0.468 0.000 1.085 557 L CA 0.834 55.848 54.840 0.290 0.000 0.755 557 L CB -0.313 41.870 42.059 0.207 0.000 0.904 557 L HN 0.224 nan 8.230 nan 0.000 0.435 558 I N 0.132 120.970 120.570 0.447 0.000 2.252 558 I HA -0.210 3.959 4.170 -0.003 0.000 0.245 558 I C 2.838 179.158 176.117 0.337 0.000 1.102 558 I CA 1.448 63.010 61.300 0.437 0.000 1.385 558 I CB -1.378 36.862 38.000 0.400 0.000 1.064 558 I HN 0.166 nan 8.210 nan 0.000 0.414 559 A N 0.171 123.158 122.820 0.278 0.000 1.908 559 A HA -0.243 4.076 4.320 -0.003 0.000 0.218 559 A C 2.596 180.314 177.584 0.223 0.000 1.181 559 A CA 1.969 54.148 52.037 0.237 0.000 0.627 559 A CB -1.175 17.924 19.000 0.167 0.000 0.818 559 A HN 0.497 nan 8.150 nan 0.000 0.445 560 C N -1.577 117.827 119.300 0.174 0.000 2.429 560 C HA -0.043 4.415 4.460 -0.003 0.000 0.277 560 C C 2.526 177.634 174.990 0.197 0.000 1.262 560 C CA 1.102 60.186 59.018 0.109 0.000 1.733 560 C CB -1.389 26.378 27.740 0.044 0.000 2.010 560 C HN 0.667 nan 8.230 nan 0.000 0.483 561 L N 0.364 121.663 121.223 0.127 0.000 2.131 561 L HA -0.092 4.247 4.340 -0.003 0.000 0.210 561 L C 1.994 178.966 176.870 0.171 0.000 1.092 561 L CA 1.975 56.795 54.840 -0.034 0.000 0.759 561 L CB -0.447 41.375 42.059 -0.396 0.000 0.903 561 L HN 0.409 nan 8.230 nan 0.000 0.435 562 C N -0.475 118.967 119.300 0.238 0.000 2.791 562 C HA 0.126 4.584 4.460 -0.003 0.000 0.270 562 C C 2.357 177.437 174.990 0.151 0.000 1.257 562 C CA 0.009 59.157 59.018 0.217 0.000 1.699 562 C CB -1.591 26.275 27.740 0.209 0.000 1.904 562 C HN 0.669 nan 8.230 nan 0.000 0.603 563 H N 0.011 119.144 119.070 0.106 0.000 2.518 563 H HA -0.066 4.489 4.556 -0.003 0.000 0.292 563 H C 0.049 175.270 175.328 -0.179 0.000 1.068 563 H CA 1.374 57.452 56.048 0.049 0.000 1.275 563 H CB -0.198 29.604 29.762 0.068 0.000 1.375 563 H HN 0.342 nan 8.280 nan 0.000 0.563 564 D N 0.798 120.741 120.400 -0.761 0.000 2.650 564 D HA 0.108 4.747 4.640 -0.003 0.000 0.265 564 D C -0.082 175.723 176.300 -0.825 0.000 1.339 564 D CA -0.549 52.830 54.000 -1.034 0.000 0.816 564 D CB 0.129 40.708 40.800 -0.368 0.000 1.091 564 D HN 0.150 nan 8.370 nan 0.000 0.483 565 L N 1.726 122.513 121.223 -0.727 0.000 2.601 565 L HA -0.001 4.337 4.340 -0.003 0.000 0.277 565 L C 0.581 177.289 176.870 -0.270 0.000 1.219 565 L CA 0.883 55.256 54.840 -0.778 0.000 0.915 565 L CB 0.095 41.914 42.059 -0.399 0.000 1.160 565 L HN 0.116 nan 8.230 nan 0.000 0.494 566 D N 1.839 122.032 120.400 -0.344 0.000 2.870 566 D HA -0.275 4.363 4.640 -0.003 0.000 0.228 566 D C 0.091 176.495 176.300 0.173 0.000 1.147 566 D CA 0.960 54.956 54.000 -0.006 0.000 0.757 566 D CB -1.339 39.520 40.800 0.098 0.000 1.091 566 D HN 0.744 nan 8.370 nan 0.000 0.429 567 H N 0.723 119.852 119.070 0.099 0.000 2.897 567 H HA 0.150 4.705 4.556 -0.003 0.000 0.347 567 H C 1.206 176.603 175.328 0.115 0.000 1.068 567 H CA 0.466 56.621 56.048 0.179 0.000 1.426 567 H CB 0.773 30.600 29.762 0.108 0.000 1.410 567 H HN 0.075 nan 8.280 nan 0.000 0.597 568 R N 2.711 123.276 120.500 0.109 0.000 2.334 568 R HA 0.109 4.447 4.340 -0.003 0.000 0.216 568 R C 1.372 177.840 176.300 0.279 0.000 0.905 568 R CA 0.532 56.745 56.100 0.189 0.000 1.064 568 R CB 0.101 30.466 30.300 0.109 0.000 1.046 568 R HN 0.936 nan 8.270 nan 0.000 0.508 569 G N 0.719 109.778 108.800 0.432 0.000 2.157 569 G HA2 -0.261 3.697 3.960 -0.003 0.000 0.239 569 G HA3 -0.261 3.697 3.960 -0.003 0.000 0.239 569 G C -0.185 174.606 174.900 -0.182 0.000 0.982 569 G CA -0.265 44.905 45.100 0.118 0.000 0.650 569 G HN 0.242 nan 8.290 nan 0.000 0.527 570 F N 1.751 121.747 119.950 0.078 0.000 2.508 570 F HA 0.671 5.196 4.527 -0.003 0.000 0.325 570 F C 0.956 176.786 175.800 0.049 0.000 1.090 570 F CA -0.313 57.659 58.000 -0.046 0.000 0.945 570 F CB 1.990 40.808 39.000 -0.304 0.000 1.156 570 F HN 0.247 nan 8.300 nan 0.000 0.463 571 S N 1.344 117.232 115.700 0.313 0.000 2.614 571 S HA 0.185 4.654 4.470 -0.003 0.000 0.265 571 S C 0.843 175.588 174.600 0.242 0.000 1.303 571 S CA -0.718 57.648 58.200 0.277 0.000 1.000 571 S CB 0.779 64.148 63.200 0.281 0.000 0.935 571 S HN 0.622 nan 8.310 nan 0.000 0.551 572 N N 1.333 120.142 118.700 0.182 0.000 2.223 572 N HA -0.069 4.670 4.740 -0.003 0.000 0.185 572 N C 1.826 177.443 175.510 0.178 0.000 1.016 572 N CA 1.349 54.489 53.050 0.149 0.000 0.863 572 N CB -0.897 37.666 38.487 0.126 0.000 0.983 572 N HN 0.645 nan 8.380 nan 0.000 0.429 573 S N 0.093 115.909 115.700 0.194 0.000 2.370 573 S HA -0.158 4.310 4.470 -0.003 0.000 0.226 573 S C 1.766 176.505 174.600 0.232 0.000 1.033 573 S CA 0.810 59.115 58.200 0.175 0.000 1.011 573 S CB -0.384 62.911 63.200 0.158 0.000 0.852 573 S HN 0.481 nan 8.310 nan 0.000 0.457 574 Y N 2.077 122.516 120.300 0.231 0.000 2.133 574 Y HA -0.078 4.471 4.550 -0.002 0.000 0.287 574 Y C 1.973 178.068 175.900 0.325 0.000 1.134 574 Y CA 1.347 59.662 58.100 0.358 0.000 1.133 574 Y CB -0.326 38.371 38.460 0.395 0.000 0.987 574 Y HN 0.118 nan 8.280 nan 0.000 0.502 575 L N -0.017 121.468 121.223 0.437 0.000 2.042 575 L HA -0.295 4.043 4.340 -0.003 0.000 0.210 575 L C 2.428 179.415 176.870 0.194 0.000 1.076 575 L CA 1.767 56.776 54.840 0.281 0.000 0.749 575 L CB -0.651 41.486 42.059 0.130 0.000 0.893 575 L HN 0.354 nan 8.230 nan 0.000 0.432 576 Q N -0.353 119.528 119.800 0.136 0.000 2.123 576 Q HA -0.204 4.134 4.340 -0.003 0.000 0.199 576 Q C 2.174 178.169 176.000 -0.008 0.000 0.966 576 Q CA 1.062 56.905 55.803 0.067 0.000 0.845 576 Q CB -0.015 28.758 28.738 0.059 0.000 0.907 576 Q HN 0.176 nan 8.270 nan 0.000 0.439 577 K N 0.735 121.098 120.400 -0.061 0.000 2.057 577 K HA -0.116 4.202 4.320 -0.003 0.000 0.207 577 K C 0.590 176.896 176.600 -0.489 0.000 1.049 577 K CA 1.338 57.446 56.287 -0.298 0.000 0.931 577 K CB -0.058 32.189 32.500 -0.422 0.000 0.714 577 K HN 0.086 nan 8.250 nan 0.000 0.440 578 F N 1.729 121.554 119.950 -0.208 0.000 2.730 578 F HA 0.209 4.736 4.527 -0.001 0.000 0.295 578 F C -0.334 175.423 175.800 -0.072 0.000 1.143 578 F CA -0.480 57.409 58.000 -0.184 0.000 1.367 578 F CB -0.008 38.794 39.000 -0.331 0.000 0.970 578 F HN -0.017 nan 8.300 nan 0.000 0.514 579 D N 0.807 121.238 120.400 0.051 0.000 2.755 579 D HA -0.293 4.346 4.640 -0.003 0.000 0.227 579 D C 0.339 176.677 176.300 0.063 0.000 1.211 579 D CA 0.697 54.721 54.000 0.041 0.000 0.663 579 D CB -1.133 39.664 40.800 -0.006 0.000 0.983 579 D HN 0.428 nan 8.370 nan 0.000 0.407 580 H N -0.165 118.927 119.070 0.036 0.000 2.707 580 H HA 0.071 4.625 4.556 -0.003 0.000 0.359 580 H C -1.455 173.859 175.328 -0.024 0.000 1.113 580 H CA -1.209 54.845 56.048 0.011 0.000 1.422 580 H CB 1.238 31.014 29.762 0.023 0.000 1.443 580 H HN -0.114 nan 8.280 nan 0.000 0.591 581 P HA -0.164 nan 4.420 nan 0.000 0.217 581 P C 1.774 179.059 177.300 -0.025 0.000 1.148 581 P CA 1.145 64.125 63.100 -0.200 0.000 0.834 581 P CB 0.186 31.703 31.700 -0.306 0.000 0.783 582 L N -1.455 119.913 121.223 0.241 0.000 2.131 582 L HA -0.160 4.179 4.340 -0.003 0.000 0.210 582 L C 2.329 179.259 176.870 0.100 0.000 1.092 582 L CA 1.443 56.361 54.840 0.129 0.000 0.759 582 L CB -0.916 41.206 42.059 0.105 0.000 0.903 582 L HN -0.027 nan 8.230 nan 0.000 0.435 583 A N -0.514 122.383 122.820 0.129 0.000 2.067 583 A HA 0.055 4.373 4.320 -0.003 0.000 0.217 583 A C 2.433 180.042 177.584 0.042 0.000 1.156 583 A CA 1.208 53.305 52.037 0.101 0.000 0.683 583 A CB -0.361 18.703 19.000 0.106 0.000 0.808 583 A HN 0.372 nan 8.150 nan 0.000 0.455 584 A N -0.563 122.252 122.820 -0.008 0.000 1.930 584 A HA 0.136 4.455 4.320 -0.003 0.000 0.215 584 A C 2.015 179.547 177.584 -0.087 0.000 1.176 584 A CA 1.424 53.436 52.037 -0.042 0.000 0.632 584 A CB -0.432 18.531 19.000 -0.062 0.000 0.819 584 A HN 0.551 nan 8.150 nan 0.000 0.445 585 L N -1.740 119.372 121.223 -0.185 0.000 2.072 585 L HA 0.069 4.407 4.340 -0.003 0.000 0.205 585 L C -0.294 176.356 176.870 -0.366 0.000 1.079 585 L CA 1.344 55.953 54.840 -0.385 0.000 0.752 585 L CB -0.292 41.349 42.059 -0.697 0.000 0.906 585 L HN 0.381 nan 8.230 nan 0.000 0.436 586 Y N -0.812 119.507 120.300 0.033 0.000 2.686 586 Y HA 0.333 4.882 4.550 -0.003 0.000 0.331 586 Y C 1.433 177.353 175.900 0.034 0.000 0.996 586 Y CA -0.372 57.750 58.100 0.038 0.000 1.293 586 Y CB 0.759 39.245 38.460 0.043 0.000 1.092 586 Y HN -0.086 nan 8.280 nan 0.000 0.524 587 S N 1.787 117.579 115.700 0.154 0.000 2.365 587 S HA -0.122 4.346 4.470 -0.003 0.000 0.225 587 S C 0.962 175.621 174.600 0.099 0.000 1.039 587 S CA 2.017 60.277 58.200 0.099 0.000 1.033 587 S CB -0.090 63.152 63.200 0.070 0.000 0.887 587 S HN 0.789 nan 8.310 nan 0.000 0.447 588 T N -2.813 111.805 114.554 0.106 0.000 2.916 588 T HA 0.613 4.961 4.350 -0.003 0.000 0.292 588 T C 0.042 174.794 174.700 0.087 0.000 1.064 588 T CA -0.020 62.133 62.100 0.088 0.000 1.011 588 T CB 1.501 70.412 68.868 0.072 0.000 1.152 588 T HN 0.132 nan 8.240 nan 0.000 0.510 589 S N 0.609 116.356 115.700 0.077 0.000 3.549 589 S HA -0.208 4.260 4.470 -0.003 0.000 0.366 589 S C 1.438 176.054 174.600 0.026 0.000 1.012 589 S CA 0.897 59.133 58.200 0.060 0.000 1.141 589 S CB -2.219 61.007 63.200 0.044 0.000 0.910 589 S HN 0.938 nan 8.310 nan 0.000 0.471 590 T N 1.687 116.277 114.554 0.060 0.000 2.570 590 T HA -0.201 4.148 4.350 -0.003 0.000 0.266 590 T C 1.970 176.642 174.700 -0.046 0.000 1.071 590 T CA 1.720 63.867 62.100 0.079 0.000 1.172 590 T CB -0.207 68.726 68.868 0.108 0.000 0.864 590 T HN 0.411 nan 8.240 nan 0.000 0.421 591 M N 0.830 120.366 119.600 -0.106 0.000 2.229 591 M HA -0.010 4.469 4.480 -0.003 0.000 0.264 591 M C 2.167 178.139 176.300 -0.547 0.000 1.063 591 M CA 1.387 56.486 55.300 -0.335 0.000 1.114 591 M CB -1.202 31.212 32.600 -0.309 0.000 1.387 591 M HN 0.235 nan 8.290 nan 0.000 0.420 592 E N 0.121 120.218 120.200 -0.172 0.000 2.106 592 E HA -0.154 4.194 4.350 -0.003 0.000 0.192 592 E C 2.065 178.611 176.600 -0.091 0.000 0.984 592 E CA 1.029 57.439 56.400 0.017 0.000 0.806 592 E CB -0.314 29.457 29.700 0.118 0.000 0.750 592 E HN 0.556 nan 8.360 nan 0.000 0.458 593 Q N -0.614 119.024 119.800 -0.270 0.000 2.167 593 Q HA -0.197 4.141 4.340 -0.003 0.000 0.202 593 Q C 1.979 177.624 176.000 -0.591 0.000 0.970 593 Q CA 1.482 57.002 55.803 -0.471 0.000 0.855 593 Q CB -0.198 28.035 28.738 -0.841 0.000 0.911 593 Q HN 0.428 nan 8.270 nan 0.000 0.438 594 H N 0.269 118.917 119.070 -0.703 0.000 2.357 594 H HA -0.116 4.438 4.556 -0.003 0.000 0.301 594 H C 1.808 177.044 175.328 -0.153 0.000 1.082 594 H CA 1.705 57.547 56.048 -0.345 0.000 1.342 594 H CB 0.083 29.716 29.762 -0.216 0.000 1.389 594 H HN 0.278 nan 8.280 nan 0.000 0.511 595 H N -0.954 118.051 119.070 -0.108 0.000 2.352 595 H HA -0.151 4.403 4.556 -0.003 0.000 0.299 595 H C 2.082 177.371 175.328 -0.065 0.000 1.097 595 H CA 1.453 57.431 56.048 -0.118 0.000 1.311 595 H CB -0.907 28.857 29.762 0.003 0.000 1.377 595 H HN 0.430 nan 8.280 nan 0.000 0.504 596 F N 1.293 121.240 119.950 -0.005 0.000 2.146 596 F HA -0.169 4.357 4.527 -0.003 0.000 0.298 596 F C 2.759 178.545 175.800 -0.023 0.000 1.096 596 F CA 1.367 59.366 58.000 -0.001 0.000 1.275 596 F CB -0.401 38.590 39.000 -0.014 0.000 1.008 596 F HN 0.017 nan 8.300 nan 0.000 0.480 597 S N -0.350 115.242 115.700 -0.180 0.000 2.382 597 S HA -0.202 4.266 4.470 -0.003 0.000 0.228 597 S C 2.019 176.490 174.600 -0.216 0.000 1.027 597 S CA 1.375 59.455 58.200 -0.201 0.000 0.991 597 S CB -0.353 62.861 63.200 0.022 0.000 0.823 597 S HN 0.503 nan 8.310 nan 0.000 0.469 598 Q N 0.372 120.021 119.800 -0.252 0.000 2.167 598 Q HA -0.036 4.302 4.340 -0.003 0.000 0.202 598 Q C 2.304 178.199 176.000 -0.175 0.000 0.970 598 Q CA 1.546 57.230 55.803 -0.199 0.000 0.855 598 Q CB -1.192 27.378 28.738 -0.279 0.000 0.911 598 Q HN 0.559 nan 8.270 nan 0.000 0.438 599 T N 1.015 115.461 114.554 -0.179 0.000 2.708 599 T HA -0.084 4.265 4.350 -0.003 0.000 0.266 599 T C 2.112 176.754 174.700 -0.097 0.000 1.037 599 T CA 1.312 63.357 62.100 -0.092 0.000 1.146 599 T CB -0.222 68.636 68.868 -0.016 0.000 0.865 599 T HN 0.039 nan 8.240 nan 0.000 0.435 600 V N 1.597 121.337 119.914 -0.289 0.000 2.407 600 V HA -0.164 3.955 4.120 -0.003 0.000 0.248 600 V C 2.674 178.715 176.094 -0.087 0.000 1.055 600 V CA 1.731 63.907 62.300 -0.206 0.000 1.049 600 V CB -0.765 30.848 31.823 -0.349 0.000 0.662 600 V HN 0.437 nan 8.190 nan 0.000 0.455 601 S N -0.289 115.339 115.700 -0.121 0.000 2.399 601 S HA -0.049 4.419 4.470 -0.003 0.000 0.231 601 S C 1.857 176.358 174.600 -0.166 0.000 1.022 601 S CA 1.350 59.464 58.200 -0.144 0.000 0.983 601 S CB -0.257 62.826 63.200 -0.195 0.000 0.803 601 S HN 0.516 nan 8.310 nan 0.000 0.480 602 I N 1.175 121.664 120.570 -0.135 0.000 2.353 602 I HA -0.116 4.052 4.170 -0.003 0.000 0.248 602 I C 1.846 177.965 176.117 0.003 0.000 1.119 602 I CA 0.907 62.116 61.300 -0.151 0.000 1.417 602 I CB -0.293 37.568 38.000 -0.231 0.000 1.078 602 I HN 0.240 nan 8.210 nan 0.000 0.421 603 L N 0.152 121.463 121.223 0.147 0.000 2.191 603 L HA -0.232 4.106 4.340 -0.003 0.000 0.212 603 L C 2.268 179.206 176.870 0.113 0.000 1.103 603 L CA 1.305 56.279 54.840 0.223 0.000 0.769 603 L CB -0.468 41.739 42.059 0.246 0.000 0.908 603 L HN 0.350 nan 8.230 nan 0.000 0.438 604 Q N -0.331 119.482 119.800 0.022 0.000 2.451 604 Q HA 0.082 4.420 4.340 -0.003 0.000 0.206 604 Q C 0.427 176.378 176.000 -0.082 0.000 0.947 604 Q CA 0.020 55.813 55.803 -0.017 0.000 0.937 604 Q CB 0.200 28.918 28.738 -0.034 0.000 1.025 604 Q HN 0.471 nan 8.270 nan 0.000 0.511 605 L N 1.683 122.798 121.223 -0.180 0.000 2.461 605 L HA 0.033 4.372 4.340 -0.003 0.000 0.272 605 L C 0.688 177.470 176.870 -0.146 0.000 1.197 605 L CA -0.185 54.457 54.840 -0.330 0.000 0.836 605 L CB 0.298 41.834 42.059 -0.873 0.000 1.105 605 L HN 0.175 nan 8.230 nan 0.000 0.477 606 E N 1.802 121.953 120.200 -0.083 0.000 2.558 606 E HA 0.007 4.355 4.350 -0.003 0.000 0.255 606 E C 1.006 177.691 176.600 0.142 0.000 0.968 606 E CA 0.749 57.163 56.400 0.023 0.000 0.939 606 E CB 0.240 29.947 29.700 0.012 0.000 0.921 606 E HN 0.781 nan 8.360 nan 0.000 0.477 607 G N 4.343 113.183 108.800 0.068 0.000 2.168 607 G HA2 -0.307 3.651 3.960 -0.003 0.000 0.257 607 G HA3 -0.307 3.651 3.960 -0.003 0.000 0.257 607 G C 0.279 175.157 174.900 -0.037 0.000 0.997 607 G CA 0.815 45.908 45.100 -0.012 0.000 0.708 607 G HN 0.791 nan 8.290 nan 0.000 0.520 608 H N -0.774 118.242 119.070 -0.091 0.000 2.705 608 H HA 0.214 4.769 4.556 -0.003 0.000 0.269 608 H C 1.223 176.543 175.328 -0.013 0.000 0.998 608 H CA 0.078 56.102 56.048 -0.040 0.000 1.193 608 H CB 0.433 30.199 29.762 0.007 0.000 1.485 608 H HN 0.287 nan 8.280 nan 0.000 0.521 609 N N 2.138 120.885 118.700 0.077 0.000 2.605 609 N HA -0.012 4.726 4.740 -0.003 0.000 0.258 609 N C 1.212 176.670 175.510 -0.087 0.000 1.156 609 N CA -0.073 53.001 53.050 0.040 0.000 1.008 609 N CB -0.036 38.516 38.487 0.109 0.000 1.354 609 N HN 0.495 nan 8.380 nan 0.000 0.509 610 I N -1.026 119.319 120.570 -0.376 0.000 2.916 610 I HA -0.057 4.112 4.170 -0.003 0.000 0.267 610 I C 0.367 176.260 176.117 -0.374 0.000 1.263 610 I CA 1.102 62.042 61.300 -0.600 0.000 1.471 610 I CB -0.331 36.811 38.000 -1.430 0.000 1.089 610 I HN 0.157 nan 8.210 nan 0.000 0.468 611 F N 0.613 120.612 119.950 0.081 0.000 2.695 611 F HA 0.229 4.755 4.527 -0.003 0.000 0.303 611 F C 2.281 178.287 175.800 0.343 0.000 1.091 611 F CA -0.280 57.878 58.000 0.263 0.000 1.300 611 F CB 0.163 39.293 39.000 0.217 0.000 1.071 611 F HN -0.065 nan 8.300 nan 0.000 0.578 612 S N -0.249 115.642 115.700 0.319 0.000 2.442 612 S HA -0.166 4.302 4.470 -0.003 0.000 0.236 612 S C 2.172 176.836 174.600 0.107 0.000 1.007 612 S CA 1.824 60.100 58.200 0.127 0.000 0.965 612 S CB -0.545 62.675 63.200 0.033 0.000 0.773 612 S HN 0.521 nan 8.310 nan 0.000 0.504 613 T N 0.056 114.701 114.554 0.151 0.000 3.160 613 T HA 0.259 4.607 4.350 -0.003 0.000 0.257 613 T C 0.521 175.302 174.700 0.136 0.000 1.147 613 T CA 0.020 62.188 62.100 0.114 0.000 1.064 613 T CB -0.444 68.485 68.868 0.101 0.000 0.949 613 T HN 0.153 nan 8.240 nan 0.000 0.526 614 L N 2.740 124.090 121.223 0.212 0.000 2.453 614 L HA 0.358 4.696 4.340 -0.003 0.000 0.261 614 L C 1.110 178.067 176.870 0.145 0.000 1.179 614 L CA -0.884 54.076 54.840 0.200 0.000 0.813 614 L CB 0.664 42.895 42.059 0.287 0.000 1.110 614 L HN 0.308 nan 8.230 nan 0.000 0.466 615 S N -0.170 115.595 115.700 0.110 0.000 2.580 615 S HA -0.003 4.465 4.470 -0.003 0.000 0.266 615 S C 1.224 175.886 174.600 0.103 0.000 1.354 615 S CA -0.194 58.053 58.200 0.079 0.000 1.008 615 S CB 1.111 64.348 63.200 0.061 0.000 0.898 615 S HN 0.743 nan 8.310 nan 0.000 0.555 616 S N 0.793 116.535 115.700 0.070 0.000 2.400 616 S HA -0.156 4.312 4.470 -0.003 0.000 0.232 616 S C 1.944 176.618 174.600 0.123 0.000 1.025 616 S CA 1.238 59.488 58.200 0.084 0.000 0.993 616 S CB -1.119 62.105 63.200 0.040 0.000 0.808 616 S HN 0.803 nan 8.310 nan 0.000 0.478 617 S N 1.511 117.264 115.700 0.087 0.000 2.368 617 S HA -0.081 4.388 4.470 -0.003 0.000 0.224 617 S C 1.944 176.590 174.600 0.076 0.000 1.029 617 S CA 1.100 59.344 58.200 0.073 0.000 0.988 617 S CB -0.497 62.732 63.200 0.048 0.000 0.838 617 S HN 0.674 nan 8.310 nan 0.000 0.462 618 E N -0.860 119.390 120.200 0.084 0.000 2.204 618 E HA -0.126 4.222 4.350 -0.003 0.000 0.194 618 E C 1.707 178.344 176.600 0.061 0.000 0.989 618 E CA 0.955 57.393 56.400 0.063 0.000 0.824 618 E CB -0.212 29.530 29.700 0.070 0.000 0.756 618 E HN 0.719 nan 8.360 nan 0.000 0.477 619 Y N 2.052 122.354 120.300 0.003 0.000 2.145 619 Y HA -0.203 4.346 4.550 -0.003 0.000 0.286 619 Y C 1.905 177.786 175.900 -0.032 0.000 1.145 619 Y CA 1.776 59.871 58.100 -0.009 0.000 1.148 619 Y CB 0.093 38.579 38.460 0.042 0.000 0.981 619 Y HN -0.034 nan 8.280 nan 0.000 0.507 620 E N -0.312 119.960 120.200 0.121 0.000 2.110 620 E HA -0.264 4.084 4.350 -0.003 0.000 0.193 620 E C 2.164 178.736 176.600 -0.048 0.000 0.988 620 E CA 1.514 57.940 56.400 0.044 0.000 0.804 620 E CB -0.158 29.598 29.700 0.093 0.000 0.745 620 E HN 0.637 nan 8.360 nan 0.000 0.458 621 Q N 0.154 119.929 119.800 -0.042 0.000 2.084 621 Q HA -0.126 4.212 4.340 -0.003 0.000 0.202 621 Q C 2.370 178.297 176.000 -0.121 0.000 0.978 621 Q CA 1.148 56.916 55.803 -0.058 0.000 0.844 621 Q CB -0.081 28.640 28.738 -0.029 0.000 0.898 621 Q HN 0.158 nan 8.270 nan 0.000 0.426 622 V N 0.375 120.158 119.914 -0.217 0.000 2.548 622 V HA -0.189 3.930 4.120 -0.003 0.000 0.249 622 V C 1.842 177.734 176.094 -0.337 0.000 1.055 622 V CA 1.096 63.198 62.300 -0.330 0.000 1.065 622 V CB -0.092 31.376 31.823 -0.592 0.000 0.681 622 V HN 0.263 nan 8.190 nan 0.000 0.462 623 L N -0.187 120.831 121.223 -0.341 0.000 2.141 623 L HA -0.073 4.265 4.340 -0.003 0.000 0.209 623 L C 2.522 179.364 176.870 -0.047 0.000 1.094 623 L CA 1.732 56.488 54.840 -0.141 0.000 0.763 623 L CB -0.802 41.187 42.059 -0.117 0.000 0.908 623 L HN 0.302 nan 8.230 nan 0.000 0.437 624 E N -0.455 119.687 120.200 -0.097 0.000 2.107 624 E HA -0.111 4.237 4.350 -0.003 0.000 0.191 624 E C 2.385 178.913 176.600 -0.119 0.000 0.982 624 E CA 0.967 57.298 56.400 -0.115 0.000 0.809 624 E CB -0.097 29.559 29.700 -0.073 0.000 0.756 624 E HN 0.457 nan 8.360 nan 0.000 0.459 625 I N 0.791 121.308 120.570 -0.088 0.000 2.179 625 I HA -0.278 3.890 4.170 -0.003 0.000 0.242 625 I C 2.377 178.466 176.117 -0.047 0.000 1.088 625 I CA 0.968 62.234 61.300 -0.056 0.000 1.357 625 I CB -0.217 37.758 38.000 -0.041 0.000 1.051 625 I HN 0.051 nan 8.210 nan 0.000 0.409 626 I N 0.106 120.659 120.570 -0.030 0.000 2.252 626 I HA -0.289 3.879 4.170 -0.003 0.000 0.245 626 I C 2.785 178.888 176.117 -0.023 0.000 1.102 626 I CA 1.193 62.531 61.300 0.064 0.000 1.385 626 I CB -0.432 37.683 38.000 0.193 0.000 1.064 626 I HN 0.189 nan 8.210 nan 0.000 0.414 627 R N 1.605 121.900 120.500 -0.341 0.000 2.080 627 R HA -0.207 4.131 4.340 -0.003 0.000 0.236 627 R C 2.286 178.365 176.300 -0.368 0.000 1.137 627 R CA 1.764 57.341 56.100 -0.871 0.000 0.943 627 R CB -0.069 29.448 30.300 -1.306 0.000 0.846 627 R HN 0.264 nan 8.270 nan 0.000 0.431 628 K N -0.220 120.044 120.400 -0.228 0.000 2.097 628 K HA -0.086 4.232 4.320 -0.003 0.000 0.206 628 K C 2.098 178.666 176.600 -0.053 0.000 1.049 628 K CA 1.336 57.554 56.287 -0.116 0.000 0.933 628 K CB -0.127 32.328 32.500 -0.076 0.000 0.717 628 K HN 0.238 nan 8.250 nan 0.000 0.442 629 A N 1.425 124.225 122.820 -0.032 0.000 1.902 629 A HA -0.134 4.185 4.320 -0.003 0.000 0.217 629 A C 2.119 179.731 177.584 0.046 0.000 1.181 629 A CA 1.256 53.299 52.037 0.010 0.000 0.623 629 A CB -0.532 18.481 19.000 0.022 0.000 0.818 629 A HN 0.163 nan 8.150 nan 0.000 0.443 630 I N -0.091 120.524 120.570 0.074 0.000 2.252 630 I HA -0.194 3.974 4.170 -0.003 0.000 0.245 630 I C 2.085 178.278 176.117 0.126 0.000 1.102 630 I CA 0.748 62.139 61.300 0.152 0.000 1.385 630 I CB -0.248 37.890 38.000 0.230 0.000 1.064 630 I HN 0.231 nan 8.210 nan 0.000 0.414 631 I N 1.247 121.843 120.570 0.044 0.000 2.286 631 I HA -0.241 3.927 4.170 -0.003 0.000 0.248 631 I C 2.815 178.968 176.117 0.060 0.000 1.115 631 I CA 1.462 62.784 61.300 0.036 0.000 1.392 631 I CB -1.465 36.518 38.000 -0.028 0.000 1.065 631 I HN 0.164 nan 8.210 nan 0.000 0.418 632 A N 0.749 123.597 122.820 0.046 0.000 2.076 632 A HA -0.188 4.130 4.320 -0.003 0.000 0.220 632 A C 2.187 179.817 177.584 0.076 0.000 1.160 632 A CA 1.988 54.055 52.037 0.050 0.000 0.653 632 A CB -1.071 17.946 19.000 0.029 0.000 0.801 632 A HN 0.573 nan 8.150 nan 0.000 0.455 633 T N -2.214 112.405 114.554 0.108 0.000 3.160 633 T HA 0.017 4.366 4.350 -0.003 0.000 0.257 633 T C 0.419 175.225 174.700 0.177 0.000 1.147 633 T CA 0.462 62.648 62.100 0.143 0.000 1.064 633 T CB -0.447 68.552 68.868 0.219 0.000 0.949 633 T HN 0.343 nan 8.240 nan 0.000 0.526 634 D N 1.126 121.619 120.400 0.156 0.000 2.338 634 D HA 0.136 4.774 4.640 -0.003 0.000 0.255 634 D C 1.135 177.529 176.300 0.157 0.000 1.237 634 D CA -0.537 53.560 54.000 0.163 0.000 0.883 634 D CB 0.318 41.198 40.800 0.134 0.000 1.087 634 D HN 0.200 nan 8.370 nan 0.000 0.485 635 L N 3.439 124.765 121.223 0.173 0.000 2.187 635 L HA -0.201 4.137 4.340 -0.003 0.000 0.213 635 L C 2.333 179.341 176.870 0.229 0.000 1.100 635 L CA 1.147 56.078 54.840 0.151 0.000 0.765 635 L CB -0.326 41.836 42.059 0.171 0.000 0.904 635 L HN 0.517 nan 8.230 nan 0.000 0.437 636 A N 0.048 123.031 122.820 0.272 0.000 1.978 636 A HA -0.164 4.154 4.320 -0.003 0.000 0.220 636 A C 2.158 179.920 177.584 0.297 0.000 1.170 636 A CA 1.405 53.643 52.037 0.334 0.000 0.636 636 A CB -0.496 18.635 19.000 0.218 0.000 0.810 636 A HN 0.444 nan 8.150 nan 0.000 0.448 637 L N -2.117 119.217 121.223 0.184 0.000 2.418 637 L HA -0.044 4.295 4.340 -0.003 0.000 0.218 637 L C 2.392 179.294 176.870 0.053 0.000 1.125 637 L CA 0.785 55.694 54.840 0.114 0.000 0.835 637 L CB -0.529 41.578 42.059 0.081 0.000 0.953 637 L HN 0.607 nan 8.230 nan 0.000 0.454 638 Y N 0.983 121.225 120.300 -0.097 0.000 2.165 638 Y HA -0.283 4.265 4.550 -0.003 0.000 0.286 638 Y C 2.146 177.886 175.900 -0.267 0.000 1.155 638 Y CA 1.375 59.323 58.100 -0.253 0.000 1.164 638 Y CB -0.557 37.636 38.460 -0.445 0.000 0.978 638 Y HN -0.016 nan 8.280 nan 0.000 0.513 639 F N 0.483 120.204 119.950 -0.381 0.000 2.069 639 F HA -0.134 4.392 4.527 -0.002 0.000 0.298 639 F C 2.754 178.344 175.800 -0.351 0.000 1.113 639 F CA 1.667 59.395 58.000 -0.453 0.000 1.214 639 F CB -1.168 37.759 39.000 -0.121 0.000 0.978 639 F HN 0.146 nan 8.300 nan 0.000 0.474 640 G N -0.743 108.049 108.800 -0.013 0.000 2.408 640 G HA2 -0.281 3.678 3.960 -0.003 0.000 0.217 640 G HA3 -0.281 3.678 3.960 -0.003 0.000 0.217 640 G C 1.503 176.339 174.900 -0.107 0.000 1.150 640 G CA 0.886 45.962 45.100 -0.040 0.000 0.776 640 G HN 0.414 nan 8.290 nan 0.000 0.542 641 N N 0.269 118.880 118.700 -0.148 0.000 2.084 641 N HA -0.120 4.618 4.740 -0.003 0.000 0.190 641 N C 2.286 177.684 175.510 -0.186 0.000 1.030 641 N CA 0.658 53.626 53.050 -0.137 0.000 0.849 641 N CB -0.183 38.243 38.487 -0.102 0.000 1.012 641 N HN 0.141 nan 8.380 nan 0.000 0.423 642 R N 1.855 122.147 120.500 -0.347 0.000 2.081 642 R HA -0.117 4.221 4.340 -0.003 0.000 0.235 642 R C 2.114 178.300 176.300 -0.190 0.000 1.131 642 R CA 1.203 57.114 56.100 -0.315 0.000 0.960 642 R CB -0.297 29.653 30.300 -0.582 0.000 0.856 642 R HN 0.248 nan 8.270 nan 0.000 0.436 643 K N 0.079 120.374 120.400 -0.175 0.000 2.057 643 K HA -0.164 4.155 4.320 -0.003 0.000 0.207 643 K C 2.076 178.635 176.600 -0.070 0.000 1.049 643 K CA 1.387 57.618 56.287 -0.092 0.000 0.931 643 K CB 0.070 32.531 32.500 -0.063 0.000 0.714 643 K HN 0.115 nan 8.250 nan 0.000 0.440 644 Q N 0.688 120.441 119.800 -0.079 0.000 2.084 644 Q HA -0.118 4.220 4.340 -0.003 0.000 0.202 644 Q C 2.277 178.229 176.000 -0.080 0.000 0.978 644 Q CA 1.206 56.966 55.803 -0.072 0.000 0.844 644 Q CB -0.248 28.447 28.738 -0.073 0.000 0.898 644 Q HN 0.389 nan 8.270 nan 0.000 0.426 645 L N 0.587 121.761 121.223 -0.083 0.000 2.083 645 L HA -0.205 4.133 4.340 -0.003 0.000 0.209 645 L C 2.420 179.283 176.870 -0.012 0.000 1.083 645 L CA 1.065 55.866 54.840 -0.065 0.000 0.752 645 L CB -0.270 41.752 42.059 -0.063 0.000 0.899 645 L HN 0.173 nan 8.230 nan 0.000 0.433 646 E N 0.438 120.627 120.200 -0.017 0.000 2.077 646 E HA -0.272 4.076 4.350 -0.003 0.000 0.193 646 E C 2.001 178.636 176.600 0.060 0.000 0.989 646 E CA 1.482 57.900 56.400 0.030 0.000 0.800 646 E CB 0.017 29.717 29.700 0.001 0.000 0.746 646 E HN 0.399 nan 8.360 nan 0.000 0.452 647 E N -0.630 119.577 120.200 0.011 0.000 2.051 647 E HA -0.196 4.152 4.350 -0.003 0.000 0.192 647 E C 2.075 178.675 176.600 0.000 0.000 0.991 647 E CA 1.329 57.731 56.400 0.004 0.000 0.799 647 E CB -0.106 29.584 29.700 -0.017 0.000 0.748 647 E HN 0.302 nan 8.360 nan 0.000 0.449 648 M N -0.402 119.183 119.600 -0.025 0.000 2.086 648 M HA -0.189 4.290 4.480 -0.003 0.000 0.261 648 M C 2.231 178.544 176.300 0.021 0.000 1.067 648 M CA 1.566 56.837 55.300 -0.049 0.000 1.116 648 M CB -0.421 32.070 32.600 -0.182 0.000 1.348 648 M HN 0.244 nan 8.290 nan 0.000 0.407 649 Y N 1.193 121.464 120.300 -0.048 0.000 2.114 649 Y HA -0.255 4.293 4.550 -0.003 0.000 0.284 649 Y C 2.381 178.274 175.900 -0.012 0.000 1.143 649 Y CA 1.849 59.936 58.100 -0.021 0.000 1.135 649 Y CB -0.362 38.087 38.460 -0.019 0.000 0.980 649 Y HN 0.226 nan 8.280 nan 0.000 0.499 650 Q N -0.991 118.832 119.800 0.037 0.000 2.170 650 Q HA -0.152 4.187 4.340 -0.003 0.000 0.203 650 Q C 1.975 177.920 176.000 -0.091 0.000 0.976 650 Q CA 2.006 57.784 55.803 -0.042 0.000 0.858 650 Q CB -0.275 28.494 28.738 0.052 0.000 0.907 650 Q HN 0.641 nan 8.270 nan 0.000 0.433 651 T N -3.861 110.654 114.554 -0.065 0.000 3.100 651 T HA 0.214 4.562 4.350 -0.003 0.000 0.253 651 T C 1.343 175.998 174.700 -0.075 0.000 1.118 651 T CA 0.485 62.552 62.100 -0.054 0.000 1.058 651 T CB 0.390 69.242 68.868 -0.026 0.000 0.953 651 T HN 0.423 nan 8.240 nan 0.000 0.515 652 G N 1.379 110.103 108.800 -0.127 0.000 2.143 652 G HA2 -0.322 3.636 3.960 -0.003 0.000 0.248 652 G HA3 -0.322 3.636 3.960 -0.003 0.000 0.248 652 G C 0.961 175.831 174.900 -0.051 0.000 0.991 652 G CA 0.787 45.809 45.100 -0.130 0.000 0.689 652 G HN 1.127 nan 8.290 nan 0.000 0.522 653 S N -1.295 114.400 115.700 -0.008 0.000 2.524 653 S HA 0.424 4.892 4.470 -0.003 0.000 0.216 653 S C 1.116 175.817 174.600 0.168 0.000 0.987 653 S CA 0.528 58.768 58.200 0.067 0.000 0.909 653 S CB 0.386 63.636 63.200 0.083 0.000 0.781 653 S HN 1.198 nan 8.310 nan 0.000 0.521 654 L N 3.633 124.928 121.223 0.119 0.000 2.559 654 L HA 0.264 4.602 4.340 -0.003 0.000 0.274 654 L C -0.023 176.992 176.870 0.240 0.000 1.205 654 L CA 0.649 55.622 54.840 0.223 0.000 0.907 654 L CB -0.237 41.913 42.059 0.151 0.000 1.153 654 L HN 0.477 nan 8.230 nan 0.000 0.490 655 N N 4.562 123.477 118.700 0.360 0.000 2.549 655 N HA 0.206 4.945 4.740 -0.003 0.000 0.281 655 N C 0.622 176.162 175.510 0.049 0.000 1.084 655 N CA -0.670 52.425 53.050 0.076 0.000 0.862 655 N CB 0.783 39.216 38.487 -0.089 0.000 1.333 655 N HN 0.752 nan 8.380 nan 0.000 0.523 656 L N 2.193 123.434 121.223 0.030 0.000 2.353 656 L HA -0.087 4.251 4.340 -0.003 0.000 0.220 656 L C 1.280 178.127 176.870 -0.038 0.000 1.133 656 L CA 0.731 55.571 54.840 -0.001 0.000 0.798 656 L CB -0.286 41.737 42.059 -0.060 0.000 0.922 656 L HN 0.622 nan 8.230 nan 0.000 0.445 657 N N 0.094 118.759 118.700 -0.058 0.000 2.398 657 N HA -0.046 4.692 4.740 -0.003 0.000 0.188 657 N C 0.381 175.841 175.510 -0.083 0.000 1.122 657 N CA 0.193 53.203 53.050 -0.067 0.000 0.866 657 N CB -0.144 38.304 38.487 -0.065 0.000 0.970 657 N HN 0.416 nan 8.380 nan 0.000 0.462 658 N N 1.175 119.797 118.700 -0.130 0.000 2.408 658 N HA -0.015 4.723 4.740 -0.003 0.000 0.257 658 N C 1.111 176.569 175.510 -0.087 0.000 1.064 658 N CA -0.298 52.629 53.050 -0.206 0.000 0.952 658 N CB 0.941 39.083 38.487 -0.576 0.000 1.093 658 N HN -0.172 nan 8.380 nan 0.000 0.490 659 Q N 2.403 122.176 119.800 -0.045 0.000 2.112 659 Q HA -0.217 4.122 4.340 -0.003 0.000 0.206 659 Q C 1.761 177.788 176.000 0.045 0.000 0.987 659 Q CA 2.392 58.198 55.803 0.005 0.000 0.858 659 Q CB -0.148 28.591 28.738 0.001 0.000 0.905 659 Q HN 0.802 nan 8.270 nan 0.000 0.420 660 S N -1.150 114.585 115.700 0.059 0.000 2.382 660 S HA -0.193 4.275 4.470 -0.003 0.000 0.228 660 S C 1.635 176.362 174.600 0.211 0.000 1.027 660 S CA 1.237 59.510 58.200 0.121 0.000 0.991 660 S CB -0.633 62.649 63.200 0.138 0.000 0.823 660 S HN 0.509 nan 8.310 nan 0.000 0.469 661 H N 1.468 120.546 119.070 0.013 0.000 2.357 661 H HA 0.198 4.752 4.556 -0.003 0.000 0.301 661 H C 2.358 177.704 175.328 0.030 0.000 1.082 661 H CA 1.609 57.669 56.048 0.019 0.000 1.342 661 H CB -0.473 29.299 29.762 0.017 0.000 1.389 661 H HN 0.414 nan 8.280 nan 0.000 0.511 662 R N 0.579 121.181 120.500 0.169 0.000 2.091 662 R HA -0.144 4.195 4.340 -0.003 0.000 0.238 662 R C 1.403 177.774 176.300 0.119 0.000 1.136 662 R CA 1.848 58.022 56.100 0.123 0.000 0.959 662 R CB 0.019 30.368 30.300 0.082 0.000 0.856 662 R HN 0.269 nan 8.270 nan 0.000 0.437 663 D N -0.190 120.265 120.400 0.091 0.000 2.117 663 D HA -0.148 4.490 4.640 -0.003 0.000 0.197 663 D C 2.000 178.333 176.300 0.055 0.000 0.987 663 D CA 1.173 55.212 54.000 0.064 0.000 0.829 663 D CB -0.116 40.710 40.800 0.042 0.000 0.961 663 D HN 0.290 nan 8.370 nan 0.000 0.460 664 R N 0.291 120.823 120.500 0.054 0.000 2.075 664 R HA -0.042 4.296 4.340 -0.003 0.000 0.232 664 R C 2.399 178.721 176.300 0.035 0.000 1.126 664 R CA 0.559 56.674 56.100 0.025 0.000 0.963 664 R CB -0.376 29.921 30.300 -0.006 0.000 0.858 664 R HN 0.094 nan 8.270 nan 0.000 0.435 665 V N 1.504 121.460 119.914 0.069 0.000 2.343 665 V HA -0.233 3.885 4.120 -0.003 0.000 0.247 665 V C 2.263 178.416 176.094 0.098 0.000 1.051 665 V CA 1.669 64.024 62.300 0.091 0.000 1.036 665 V CB -0.354 31.553 31.823 0.140 0.000 0.654 665 V HN 0.271 nan 8.190 nan 0.000 0.451 666 I N 0.620 121.256 120.570 0.110 0.000 2.286 666 I HA -0.170 3.998 4.170 -0.003 0.000 0.248 666 I C 2.554 178.681 176.117 0.018 0.000 1.115 666 I CA 1.638 62.974 61.300 0.059 0.000 1.392 666 I CB -0.822 37.217 38.000 0.065 0.000 1.065 666 I HN 0.413 nan 8.210 nan 0.000 0.418 667 G N 0.817 109.632 108.800 0.024 0.000 2.418 667 G HA2 -0.257 3.702 3.960 -0.003 0.000 0.217 667 G HA3 -0.257 3.702 3.960 -0.003 0.000 0.217 667 G C 1.632 176.539 174.900 0.011 0.000 1.158 667 G CA 0.493 45.601 45.100 0.014 0.000 0.771 667 G HN 0.255 nan 8.290 nan 0.000 0.545 668 L N 0.177 121.407 121.223 0.012 0.000 2.141 668 L HA 0.196 4.534 4.340 -0.003 0.000 0.209 668 L C 2.833 179.690 176.870 -0.022 0.000 1.094 668 L CA 1.378 56.221 54.840 0.004 0.000 0.763 668 L CB -0.288 41.770 42.059 -0.001 0.000 0.908 668 L HN 0.222 nan 8.230 nan 0.000 0.437 669 M N -1.881 117.714 119.600 -0.009 0.000 2.117 669 M HA -0.236 4.242 4.480 -0.003 0.000 0.262 669 M C 2.081 178.356 176.300 -0.041 0.000 1.065 669 M CA 1.618 56.906 55.300 -0.021 0.000 1.114 669 M CB -0.310 32.264 32.600 -0.044 0.000 1.361 669 M HN 0.233 nan 8.290 nan 0.000 0.408 670 M N -0.573 119.001 119.600 -0.043 0.000 2.117 670 M HA -0.130 4.348 4.480 -0.003 0.000 0.262 670 M C 2.163 178.424 176.300 -0.066 0.000 1.065 670 M CA 1.739 57.004 55.300 -0.058 0.000 1.114 670 M CB -1.566 31.014 32.600 -0.033 0.000 1.361 670 M HN 0.266 nan 8.290 nan 0.000 0.408 671 T N 1.234 115.755 114.554 -0.055 0.000 2.708 671 T HA -0.069 4.279 4.350 -0.003 0.000 0.266 671 T C 1.929 176.538 174.700 -0.152 0.000 1.037 671 T CA 1.684 63.727 62.100 -0.095 0.000 1.146 671 T CB -0.365 68.440 68.868 -0.105 0.000 0.865 671 T HN 0.485 nan 8.240 nan 0.000 0.435 672 A N 0.577 123.297 122.820 -0.167 0.000 1.908 672 A HA -0.153 4.165 4.320 -0.003 0.000 0.218 672 A C 2.697 180.326 177.584 0.076 0.000 1.181 672 A CA 1.692 53.638 52.037 -0.151 0.000 0.627 672 A CB -1.305 17.668 19.000 -0.044 0.000 0.818 672 A HN 0.646 nan 8.150 nan 0.000 0.445 673 C N -1.278 118.033 119.300 0.018 0.000 2.466 673 C HA 0.176 4.634 4.460 -0.003 0.000 0.278 673 C C 3.297 178.272 174.990 -0.026 0.000 1.288 673 C CA 0.509 59.533 59.018 0.009 0.000 1.722 673 C CB -1.271 26.432 27.740 -0.063 0.000 2.017 673 C HN 0.711 nan 8.230 nan 0.000 0.488 674 A N 0.265 123.044 122.820 -0.069 0.000 1.972 674 A HA -0.052 4.267 4.320 -0.003 0.000 0.219 674 A C 1.902 179.592 177.584 0.177 0.000 1.169 674 A CA 1.348 53.391 52.037 0.009 0.000 0.635 674 A CB -0.508 18.516 19.000 0.041 0.000 0.810 674 A HN 0.662 nan 8.150 nan 0.000 0.446 675 L N 0.063 121.364 121.223 0.129 0.000 2.592 675 L HA -0.026 4.312 4.340 -0.003 0.000 0.227 675 L C 2.267 179.287 176.870 0.250 0.000 1.127 675 L CA 0.301 55.252 54.840 0.184 0.000 0.884 675 L CB -0.320 41.786 42.059 0.080 0.000 1.065 675 L HN 0.722 nan 8.230 nan 0.000 0.457 676 C N -1.422 118.017 119.300 0.231 0.000 2.413 676 C HA -0.116 4.343 4.460 -0.003 0.000 0.292 676 C C 3.011 178.098 174.990 0.161 0.000 1.435 676 C CA 0.456 59.596 59.018 0.205 0.000 1.791 676 C CB -1.381 26.459 27.740 0.167 0.000 1.784 676 C HN 0.661 nan 8.230 nan 0.000 0.548 677 S N 1.991 117.797 115.700 0.176 0.000 2.442 677 S HA -0.151 4.318 4.470 -0.003 0.000 0.236 677 S C 1.556 176.260 174.600 0.173 0.000 1.007 677 S CA 1.546 59.838 58.200 0.154 0.000 0.965 677 S CB -1.077 62.218 63.200 0.158 0.000 0.773 677 S HN 1.394 nan 8.310 nan 0.000 0.504 678 V N 0.530 120.557 119.914 0.188 0.000 3.573 678 V HA 0.227 4.345 4.120 -0.003 0.000 0.270 678 V C 1.685 177.882 176.094 0.173 0.000 1.221 678 V CA 1.060 63.505 62.300 0.241 0.000 1.163 678 V CB -1.291 30.570 31.823 0.063 0.000 0.847 678 V HN 0.734 nan 8.190 nan 0.000 0.468 679 T N -3.534 111.066 114.554 0.076 0.000 3.129 679 T HA 0.354 4.702 4.350 -0.003 0.000 0.267 679 T C 0.598 175.354 174.700 0.092 0.000 1.018 679 T CA -0.503 61.590 62.100 -0.011 0.000 0.903 679 T CB 0.211 68.973 68.868 -0.176 0.000 1.067 679 T HN 0.341 nan 8.240 nan 0.000 0.549 680 K N 1.108 121.589 120.400 0.135 0.000 2.209 680 K HA 0.544 4.862 4.320 -0.003 0.000 0.238 680 K C 0.426 177.117 176.600 0.152 0.000 1.028 680 K CA -1.088 55.285 56.287 0.144 0.000 0.935 680 K CB 0.698 33.257 32.500 0.099 0.000 1.162 680 K HN 0.230 nan 8.250 nan 0.000 0.485 681 L N 1.341 122.645 121.223 0.135 0.000 2.461 681 L HA -0.013 4.325 4.340 -0.003 0.000 0.272 681 L C 2.089 179.055 176.870 0.160 0.000 1.197 681 L CA -0.164 54.757 54.840 0.134 0.000 0.836 681 L CB 0.292 42.409 42.059 0.097 0.000 1.105 681 L HN 0.690 nan 8.230 nan 0.000 0.477 682 W N 4.669 125.959 121.300 -0.016 0.000 2.280 682 W HA -0.211 4.447 4.660 -0.003 0.000 0.332 682 W C -0.756 175.730 176.519 -0.054 0.000 1.300 682 W CA 1.902 59.211 57.345 -0.059 0.000 1.274 682 W CB -1.112 28.285 29.460 -0.104 0.000 1.141 682 W HN 0.510 nan 8.180 nan 0.000 0.474 683 P HA -0.181 nan 4.420 nan 0.000 0.218 683 P C 1.742 178.872 177.300 -0.284 0.000 1.148 683 P CA 1.909 64.788 63.100 -0.367 0.000 0.822 683 P CB -0.338 31.296 31.700 -0.111 0.000 0.784 684 V N 0.263 120.086 119.914 -0.151 0.000 2.379 684 V HA -0.159 3.959 4.120 -0.003 0.000 0.245 684 V C 2.679 178.712 176.094 -0.103 0.000 1.044 684 V CA 2.430 64.669 62.300 -0.102 0.000 1.036 684 V CB -1.845 29.951 31.823 -0.045 0.000 0.664 684 V HN 0.168 nan 8.190 nan 0.000 0.453 685 T N -0.350 114.151 114.554 -0.088 0.000 2.746 685 T HA -0.212 4.136 4.350 -0.003 0.000 0.267 685 T C 2.009 176.638 174.700 -0.118 0.000 1.039 685 T CA 1.811 63.908 62.100 -0.006 0.000 1.142 685 T CB -0.181 68.788 68.868 0.168 0.000 0.866 685 T HN 0.299 nan 8.240 nan 0.000 0.444 686 K N 1.414 121.516 120.400 -0.497 0.000 2.057 686 K HA 0.103 4.422 4.320 -0.003 0.000 0.206 686 K C 2.088 178.550 176.600 -0.231 0.000 1.050 686 K CA 1.015 56.968 56.287 -0.558 0.000 0.935 686 K CB -0.801 31.012 32.500 -1.146 0.000 0.715 686 K HN 0.334 nan 8.250 nan 0.000 0.439 687 L N 0.227 121.324 121.223 -0.211 0.000 2.046 687 L HA -0.181 4.157 4.340 -0.003 0.000 0.208 687 L C 1.621 178.450 176.870 -0.069 0.000 1.077 687 L CA 1.927 56.702 54.840 -0.108 0.000 0.747 687 L CB -0.545 41.459 42.059 -0.090 0.000 0.896 687 L HN 0.246 nan 8.230 nan 0.000 0.432 688 T N 0.046 114.566 114.554 -0.058 0.000 2.821 688 T HA -0.090 4.258 4.350 -0.003 0.000 0.267 688 T C 1.917 176.557 174.700 -0.100 0.000 1.046 688 T CA 1.089 63.167 62.100 -0.037 0.000 1.139 688 T CB -0.301 68.577 68.868 0.016 0.000 0.871 688 T HN 0.563 nan 8.240 nan 0.000 0.454 689 A N 2.502 125.304 122.820 -0.030 0.000 1.940 689 A HA -0.180 4.138 4.320 -0.003 0.000 0.219 689 A C 2.227 179.798 177.584 -0.021 0.000 1.176 689 A CA 1.454 53.500 52.037 0.015 0.000 0.631 689 A CB -0.583 18.593 19.000 0.292 0.000 0.814 689 A HN 0.393 nan 8.150 nan 0.000 0.446 690 N N 0.680 119.358 118.700 -0.036 0.000 2.166 690 N HA -0.132 4.606 4.740 -0.003 0.000 0.186 690 N C 1.037 176.449 175.510 -0.164 0.000 1.019 690 N CA 1.594 54.602 53.050 -0.071 0.000 0.856 690 N CB -0.424 38.045 38.487 -0.030 0.000 0.993 690 N HN 0.485 nan 8.380 nan 0.000 0.426 691 D N 0.870 121.167 120.400 -0.171 0.000 2.123 691 D HA -0.006 4.632 4.640 -0.003 0.000 0.200 691 D C 2.163 178.210 176.300 -0.422 0.000 0.976 691 D CA 0.351 54.233 54.000 -0.197 0.000 0.831 691 D CB -0.191 40.568 40.800 -0.069 0.000 0.974 691 D HN 0.274 nan 8.370 nan 0.000 0.469 692 I N 0.111 120.262 120.570 -0.698 0.000 2.163 692 I HA -0.313 3.855 4.170 -0.003 0.000 0.243 692 I C 2.164 177.504 176.117 -1.296 0.000 1.085 692 I CA 1.212 61.748 61.300 -1.272 0.000 1.347 692 I CB -0.276 36.888 38.000 -1.394 0.000 1.044 692 I HN -0.002 nan 8.210 nan 0.000 0.408 693 Y N 0.436 120.202 120.300 -0.889 0.000 2.314 693 Y HA -0.130 4.418 4.550 -0.003 0.000 0.293 693 Y C 2.574 177.796 175.900 -1.129 0.000 1.129 693 Y CA 1.040 58.496 58.100 -1.075 0.000 1.201 693 Y CB -0.450 37.231 38.460 -1.297 0.000 0.999 693 Y HN 0.117 nan 8.280 nan 0.000 0.541 694 A N 0.003 122.483 122.820 -0.567 0.000 1.902 694 A HA -0.261 4.057 4.320 -0.003 0.000 0.217 694 A C 2.110 179.590 177.584 -0.174 0.000 1.181 694 A CA 1.999 53.904 52.037 -0.220 0.000 0.623 694 A CB -0.619 18.317 19.000 -0.107 0.000 0.818 694 A HN 0.522 nan 8.150 nan 0.000 0.443 695 E N -1.292 118.714 120.200 -0.324 0.000 2.072 695 E HA -0.142 4.206 4.350 -0.003 0.000 0.191 695 E C 1.665 178.170 176.600 -0.158 0.000 0.985 695 E CA 1.052 57.295 56.400 -0.261 0.000 0.801 695 E CB -0.195 29.308 29.700 -0.328 0.000 0.750 695 E HN 0.532 nan 8.360 nan 0.000 0.452 696 F N -0.107 119.667 119.950 -0.293 0.000 2.095 696 F HA -0.218 4.307 4.527 -0.002 0.000 0.298 696 F C 2.039 177.853 175.800 0.024 0.000 1.104 696 F CA 0.767 58.644 58.000 -0.205 0.000 1.232 696 F CB -1.023 37.759 39.000 -0.363 0.000 0.987 696 F HN 0.267 nan 8.300 nan 0.000 0.475 697 W N 0.141 121.555 121.300 0.190 0.000 2.374 697 W HA -0.002 4.656 4.660 -0.003 0.000 0.288 697 W C 2.572 179.123 176.519 0.053 0.000 1.218 697 W CA 1.098 58.517 57.345 0.123 0.000 1.245 697 W CB -1.695 27.834 29.460 0.115 0.000 1.126 697 W HN 0.009 nan 8.180 nan 0.000 0.545 698 A N 0.115 123.057 122.820 0.204 0.000 1.930 698 A HA -0.218 4.100 4.320 -0.003 0.000 0.217 698 A C 1.987 179.563 177.584 -0.014 0.000 1.175 698 A CA 1.865 53.939 52.037 0.062 0.000 0.627 698 A CB -0.784 18.191 19.000 -0.041 0.000 0.815 698 A HN 0.378 nan 8.150 nan 0.000 0.443 699 E N -0.408 119.755 120.200 -0.062 0.000 2.072 699 E HA -0.086 4.262 4.350 -0.003 0.000 0.191 699 E C 2.028 178.733 176.600 0.175 0.000 0.985 699 E CA 0.999 57.353 56.400 -0.077 0.000 0.801 699 E CB -0.441 29.228 29.700 -0.051 0.000 0.750 699 E HN 0.478 nan 8.360 nan 0.000 0.452 700 G N 0.726 109.652 108.800 0.211 0.000 2.422 700 G HA2 -0.265 3.694 3.960 -0.003 0.000 0.218 700 G HA3 -0.265 3.694 3.960 -0.003 0.000 0.218 700 G C 1.151 176.164 174.900 0.188 0.000 1.146 700 G CA 0.992 46.228 45.100 0.227 0.000 0.769 700 G HN 0.246 nan 8.290 nan 0.000 0.547 701 D N 0.674 121.169 120.400 0.159 0.000 2.117 701 D HA -0.071 4.568 4.640 -0.003 0.000 0.197 701 D C 2.452 178.832 176.300 0.134 0.000 0.987 701 D CA 0.790 54.863 54.000 0.122 0.000 0.829 701 D CB -0.114 40.746 40.800 0.100 0.000 0.961 701 D HN 0.205 nan 8.370 nan 0.000 0.460 702 E N 0.186 120.485 120.200 0.164 0.000 2.110 702 E HA -0.099 4.249 4.350 -0.003 0.000 0.193 702 E C 2.264 178.984 176.600 0.199 0.000 0.988 702 E CA 0.514 57.025 56.400 0.185 0.000 0.804 702 E CB -0.280 29.577 29.700 0.261 0.000 0.745 702 E HN 0.422 nan 8.360 nan 0.000 0.458 703 M N 0.455 120.224 119.600 0.282 0.000 2.117 703 M HA -0.161 4.318 4.480 -0.003 0.000 0.262 703 M C 2.168 178.603 176.300 0.225 0.000 1.065 703 M CA 1.464 56.949 55.300 0.308 0.000 1.114 703 M CB -0.265 32.560 32.600 0.375 0.000 1.361 703 M HN -0.046 nan 8.290 nan 0.000 0.408 704 K N 0.429 120.931 120.400 0.170 0.000 2.097 704 K HA -0.144 4.175 4.320 -0.003 0.000 0.206 704 K C 1.864 178.527 176.600 0.106 0.000 1.049 704 K CA 1.214 57.574 56.287 0.122 0.000 0.933 704 K CB -0.159 32.397 32.500 0.093 0.000 0.717 704 K HN 0.340 nan 8.250 nan 0.000 0.442 705 K N 0.638 121.100 120.400 0.103 0.000 2.211 705 K HA -0.058 4.260 4.320 -0.003 0.000 0.203 705 K C 1.526 178.178 176.600 0.087 0.000 1.050 705 K CA 0.852 57.188 56.287 0.082 0.000 0.945 705 K CB 0.048 32.592 32.500 0.073 0.000 0.732 705 K HN 0.136 nan 8.250 nan 0.000 0.451 706 L N -0.364 120.930 121.223 0.119 0.000 2.628 706 L HA 0.187 4.525 4.340 -0.003 0.000 0.229 706 L C 0.896 177.865 176.870 0.165 0.000 1.137 706 L CA 0.060 54.991 54.840 0.151 0.000 0.909 706 L CB 0.315 42.495 42.059 0.202 0.000 1.137 706 L HN 0.369 nan 8.230 nan 0.000 0.470 707 G N 0.676 109.554 108.800 0.130 0.000 2.141 707 G HA2 -0.220 3.738 3.960 -0.003 0.000 0.242 707 G HA3 -0.220 3.738 3.960 -0.003 0.000 0.242 707 G C 0.093 175.051 174.900 0.097 0.000 0.982 707 G CA -0.335 44.823 45.100 0.097 0.000 0.662 707 G HN 0.170 nan 8.290 nan 0.000 0.527 708 I N 1.110 121.767 120.570 0.146 0.000 2.389 708 I HA 0.353 4.522 4.170 -0.003 0.000 0.288 708 I C 0.041 176.235 176.117 0.129 0.000 0.999 708 I CA -1.123 60.248 61.300 0.119 0.000 1.129 708 I CB 1.463 39.549 38.000 0.143 0.000 1.288 708 I HN -0.022 nan 8.210 nan 0.000 0.444 709 Q N 7.251 127.101 119.800 0.084 0.000 2.304 709 Q HA 0.334 4.672 4.340 -0.003 0.000 0.260 709 Q C -2.041 174.016 176.000 0.095 0.000 0.965 709 Q CA -1.387 54.465 55.803 0.082 0.000 0.898 709 Q CB 0.712 29.482 28.738 0.053 0.000 1.196 709 Q HN 0.402 nan 8.270 nan 0.000 0.402 710 P HA 0.233 nan 4.420 nan 0.000 0.276 710 P C 0.108 177.461 177.300 0.087 0.000 1.252 710 P CA -0.524 62.650 63.100 0.124 0.000 0.802 710 P CB 0.741 32.534 31.700 0.155 0.000 1.035 711 I N -1.902 118.714 120.570 0.076 0.000 2.938 711 I HA 0.125 4.293 4.170 -0.003 0.000 0.285 711 I C -1.619 174.538 176.117 0.067 0.000 1.182 711 I CA -1.909 59.422 61.300 0.051 0.000 1.388 711 I CB -0.494 37.520 38.000 0.024 0.000 1.390 711 I HN 0.115 nan 8.210 nan 0.000 0.600 712 P HA -0.237 nan 4.420 nan 0.000 0.216 712 P C 1.848 179.234 177.300 0.144 0.000 1.154 712 P CA 1.709 64.858 63.100 0.082 0.000 0.865 712 P CB -0.016 31.721 31.700 0.062 0.000 0.789 713 M N -1.894 117.778 119.600 0.119 0.000 2.202 713 M HA -0.144 4.334 4.480 -0.003 0.000 0.262 713 M C 1.433 177.898 176.300 0.275 0.000 1.063 713 M CA 1.849 57.253 55.300 0.173 0.000 1.097 713 M CB -0.281 32.280 32.600 -0.066 0.000 1.382 713 M HN -0.071 nan 8.290 nan 0.000 0.413 714 M N -0.729 118.987 119.600 0.193 0.000 2.431 714 M HA 0.078 4.557 4.480 -0.003 0.000 0.237 714 M C -0.283 176.266 176.300 0.416 0.000 1.130 714 M CA -0.010 55.483 55.300 0.322 0.000 1.002 714 M CB 0.064 32.763 32.600 0.164 0.000 1.524 714 M HN -0.040 nan 8.290 nan 0.000 0.482 715 D N 1.339 121.912 120.400 0.290 0.000 2.359 715 D HA 0.112 4.751 4.640 -0.003 0.000 0.230 715 D C 0.894 177.066 176.300 -0.214 0.000 1.118 715 D CA 0.021 54.069 54.000 0.080 0.000 0.844 715 D CB 0.942 41.769 40.800 0.044 0.000 1.059 715 D HN 0.142 nan 8.370 nan 0.000 0.493 716 R N 2.822 123.033 120.500 -0.483 0.000 2.170 716 R HA -0.140 4.198 4.340 -0.003 0.000 0.242 716 R C 0.178 176.072 176.300 -0.677 0.000 1.145 716 R CA 1.200 56.661 56.100 -1.065 0.000 0.984 716 R CB 0.289 30.255 30.300 -0.558 0.000 0.869 716 R HN 0.364 nan 8.270 nan 0.000 0.455 717 D N -0.017 120.180 120.400 -0.338 0.000 2.328 717 D HA 0.005 4.643 4.640 -0.003 0.000 0.226 717 D C 0.137 176.341 176.300 -0.160 0.000 1.066 717 D CA 0.727 54.597 54.000 -0.217 0.000 0.861 717 D CB 0.443 41.169 40.800 -0.125 0.000 0.912 717 D HN 0.227 nan 8.370 nan 0.000 0.521 718 K N 0.398 120.699 120.400 -0.165 0.000 2.792 718 K HA 0.093 4.411 4.320 -0.003 0.000 0.207 718 K C 1.375 177.949 176.600 -0.043 0.000 1.103 718 K CA -0.114 56.132 56.287 -0.068 0.000 1.048 718 K CB 0.805 33.301 32.500 -0.007 0.000 0.777 718 K HN 0.020 nan 8.250 nan 0.000 0.468 719 K N -0.105 120.218 120.400 -0.129 0.000 2.280 719 K HA -0.142 4.176 4.320 -0.003 0.000 0.202 719 K C 0.513 177.115 176.600 0.004 0.000 1.047 719 K CA 1.433 57.700 56.287 -0.033 0.000 0.942 719 K CB 0.071 32.482 32.500 -0.149 0.000 0.739 719 K HN -0.044 nan 8.250 nan 0.000 0.457 720 D N 1.835 122.226 120.400 -0.016 0.000 2.263 720 D HA -0.111 4.527 4.640 -0.003 0.000 0.208 720 D C 1.139 177.446 176.300 0.013 0.000 0.971 720 D CA 0.971 54.972 54.000 0.002 0.000 0.867 720 D CB 0.059 40.857 40.800 -0.004 0.000 0.929 720 D HN 0.502 nan 8.370 nan 0.000 0.492 721 E N -0.104 120.105 120.200 0.014 0.000 2.481 721 E HA -0.012 4.337 4.350 -0.003 0.000 0.195 721 E C 1.991 178.590 176.600 -0.000 0.000 1.047 721 E CA -0.182 56.230 56.400 0.020 0.000 0.867 721 E CB 0.525 30.247 29.700 0.036 0.000 0.858 721 E HN 0.048 nan 8.360 nan 0.000 0.513 722 V N 1.643 121.529 119.914 -0.046 0.000 2.287 722 V HA -0.227 3.891 4.120 -0.003 0.000 0.248 722 V C -0.755 175.219 176.094 -0.201 0.000 1.053 722 V CA 2.078 64.261 62.300 -0.195 0.000 1.027 722 V CB -1.235 30.361 31.823 -0.378 0.000 0.646 722 V HN 0.224 nan 8.190 nan 0.000 0.447 723 P HA -0.198 nan 4.420 nan 0.000 0.215 723 P C 1.748 179.013 177.300 -0.059 0.000 1.153 723 P CA 1.454 64.547 63.100 -0.011 0.000 0.853 723 P CB -0.010 31.807 31.700 0.196 0.000 0.788 724 Q N -0.205 119.589 119.800 -0.010 0.000 2.119 724 Q HA -0.065 4.274 4.340 -0.003 0.000 0.201 724 Q C 2.134 178.134 176.000 0.001 0.000 0.972 724 Q CA 2.142 57.950 55.803 0.008 0.000 0.847 724 Q CB -1.482 27.270 28.738 0.024 0.000 0.903 724 Q HN 0.162 nan 8.270 nan 0.000 0.433 725 G N -0.112 108.683 108.800 -0.009 0.000 2.418 725 G HA2 -0.253 3.706 3.960 -0.003 0.000 0.217 725 G HA3 -0.253 3.706 3.960 -0.003 0.000 0.217 725 G C 1.333 176.258 174.900 0.041 0.000 1.158 725 G CA 0.611 45.737 45.100 0.043 0.000 0.771 725 G HN 0.277 nan 8.290 nan 0.000 0.545 726 Q N -0.020 119.691 119.800 -0.148 0.000 2.050 726 Q HA 0.038 4.377 4.340 -0.003 0.000 0.202 726 Q C 2.635 178.626 176.000 -0.016 0.000 0.980 726 Q CA 0.609 56.264 55.803 -0.247 0.000 0.840 726 Q CB -0.625 27.359 28.738 -1.256 0.000 0.898 726 Q HN 0.488 nan 8.270 nan 0.000 0.424 727 L N 0.074 121.251 121.223 -0.076 0.000 2.012 727 L HA -0.176 4.162 4.340 -0.003 0.000 0.210 727 L C 2.158 179.106 176.870 0.131 0.000 1.073 727 L CA 1.655 56.515 54.840 0.033 0.000 0.748 727 L CB -0.758 41.321 42.059 0.034 0.000 0.891 727 L HN 0.309 nan 8.230 nan 0.000 0.431 728 G N -0.826 108.048 108.800 0.124 0.000 2.418 728 G HA2 -0.361 3.597 3.960 -0.003 0.000 0.217 728 G HA3 -0.361 3.597 3.960 -0.003 0.000 0.217 728 G C 1.402 176.423 174.900 0.203 0.000 1.158 728 G CA 0.795 45.981 45.100 0.144 0.000 0.771 728 G HN 0.399 nan 8.290 nan 0.000 0.545 729 F N 0.259 120.281 119.950 0.120 0.000 2.146 729 F HA 0.048 4.573 4.527 -0.003 0.000 0.298 729 F C 2.453 178.342 175.800 0.148 0.000 1.096 729 F CA 0.856 58.929 58.000 0.121 0.000 1.275 729 F CB -0.184 38.872 39.000 0.094 0.000 1.008 729 F HN 0.153 nan 8.300 nan 0.000 0.480 730 Y N 0.789 121.120 120.300 0.052 0.000 2.181 730 Y HA -0.227 4.321 4.550 -0.003 0.000 0.288 730 Y C 2.454 178.328 175.900 -0.044 0.000 1.146 730 Y CA 1.784 59.884 58.100 -0.001 0.000 1.164 730 Y CB -1.037 37.505 38.460 0.135 0.000 0.982 730 Y HN 0.091 nan 8.280 nan 0.000 0.515 731 N N -0.524 118.275 118.700 0.164 0.000 2.188 731 N HA -0.095 4.644 4.740 -0.003 0.000 0.184 731 N C 1.878 177.420 175.510 0.054 0.000 1.018 731 N CA 1.325 54.436 53.050 0.100 0.000 0.858 731 N CB -0.451 38.095 38.487 0.098 0.000 0.989 731 N HN 0.353 nan 8.380 nan 0.000 0.426 732 A N -0.306 122.533 122.820 0.031 0.000 2.081 732 A HA 0.173 4.491 4.320 -0.003 0.000 0.214 732 A C 2.003 179.619 177.584 0.055 0.000 1.158 732 A CA 0.749 52.834 52.037 0.079 0.000 0.724 732 A CB 0.287 19.363 19.000 0.127 0.000 0.826 732 A HN 0.102 nan 8.150 nan 0.000 0.463 733 V N -2.134 117.615 119.914 -0.275 0.000 3.278 733 V HA 0.196 4.314 4.120 -0.003 0.000 0.215 733 V C 2.626 178.331 176.094 -0.647 0.000 1.287 733 V CA 0.666 62.631 62.300 -0.558 0.000 1.302 733 V CB -0.794 30.411 31.823 -1.030 0.000 1.228 733 V HN 0.379 nan 8.190 nan 0.000 0.523 734 A N 0.785 123.175 122.820 -0.716 0.000 1.851 734 A HA -0.150 4.169 4.320 -0.003 0.000 0.216 734 A C 2.113 179.617 177.584 -0.133 0.000 1.195 734 A CA 2.040 53.812 52.037 -0.441 0.000 0.622 734 A CB -0.589 18.126 19.000 -0.475 0.000 0.831 734 A HN 0.376 nan 8.150 nan 0.000 0.444 735 I N 0.141 120.699 120.570 -0.021 0.000 2.163 735 I HA -0.155 4.013 4.170 -0.003 0.000 0.243 735 I C -0.446 175.698 176.117 0.045 0.000 1.085 735 I CA 1.673 63.027 61.300 0.091 0.000 1.347 735 I CB -2.339 35.733 38.000 0.121 0.000 1.044 735 I HN 0.189 nan 8.210 nan 0.000 0.408 736 P HA -0.104 nan 4.420 nan 0.000 0.217 736 P C 2.166 179.478 177.300 0.020 0.000 1.150 736 P CA 1.107 64.231 63.100 0.040 0.000 0.832 736 P CB -0.096 31.658 31.700 0.090 0.000 0.787 737 C N -1.325 117.930 119.300 -0.075 0.000 2.442 737 C HA -0.189 4.269 4.460 -0.003 0.000 0.279 737 C C 2.444 177.280 174.990 -0.255 0.000 1.237 737 C CA 0.950 59.852 59.018 -0.192 0.000 1.722 737 C CB -1.932 25.424 27.740 -0.639 0.000 2.056 737 C HN 0.168 nan 8.230 nan 0.000 0.469 738 Y N 0.955 121.217 120.300 -0.063 0.000 2.352 738 Y HA -0.083 4.465 4.550 -0.003 0.000 0.292 738 Y C 2.820 178.687 175.900 -0.055 0.000 1.136 738 Y CA 1.700 59.763 58.100 -0.062 0.000 1.227 738 Y CB -0.603 37.817 38.460 -0.067 0.000 0.991 738 Y HN 0.340 nan 8.280 nan 0.000 0.545 739 T N -1.064 113.533 114.554 0.072 0.000 2.737 739 T HA -0.156 4.193 4.350 -0.003 0.000 0.265 739 T C 1.911 176.591 174.700 -0.033 0.000 1.038 739 T CA 1.956 64.071 62.100 0.025 0.000 1.144 739 T CB -0.461 68.422 68.868 0.025 0.000 0.866 739 T HN 0.329 nan 8.240 nan 0.000 0.434 740 T N 2.241 116.767 114.554 -0.047 0.000 2.821 740 T HA 0.022 4.370 4.350 -0.003 0.000 0.267 740 T C 1.885 176.516 174.700 -0.116 0.000 1.046 740 T CA 0.617 62.656 62.100 -0.101 0.000 1.139 740 T CB -0.394 68.429 68.868 -0.075 0.000 0.871 740 T HN 0.088 nan 8.240 nan 0.000 0.454 741 L N 1.108 122.293 121.223 -0.063 0.000 2.083 741 L HA -0.064 4.275 4.340 -0.003 0.000 0.209 741 L C 2.476 179.322 176.870 -0.041 0.000 1.083 741 L CA 1.744 56.561 54.840 -0.038 0.000 0.752 741 L CB -1.010 41.049 42.059 0.000 0.000 0.899 741 L HN 0.164 nan 8.230 nan 0.000 0.433 742 T N -1.001 113.532 114.554 -0.036 0.000 2.867 742 T HA -0.172 4.176 4.350 -0.003 0.000 0.268 742 T C 1.809 176.451 174.700 -0.097 0.000 1.057 742 T CA 1.413 63.485 62.100 -0.046 0.000 1.136 742 T CB -0.090 68.761 68.868 -0.029 0.000 0.874 742 T HN 0.469 nan 8.240 nan 0.000 0.466 743 Q N 0.185 119.874 119.800 -0.185 0.000 2.050 743 Q HA 0.012 4.351 4.340 -0.003 0.000 0.202 743 Q C 2.270 178.014 176.000 -0.427 0.000 0.980 743 Q CA 1.245 56.827 55.803 -0.369 0.000 0.840 743 Q CB -0.244 28.117 28.738 -0.628 0.000 0.898 743 Q HN 0.519 nan 8.270 nan 0.000 0.424 744 I N -0.116 120.252 120.570 -0.337 0.000 2.500 744 I HA -0.113 4.056 4.170 -0.003 0.000 0.252 744 I C 0.618 176.721 176.117 -0.022 0.000 1.142 744 I CA 0.734 61.939 61.300 -0.159 0.000 1.451 744 I CB 0.367 38.310 38.000 -0.094 0.000 1.093 744 I HN 0.058 nan 8.210 nan 0.000 0.430 745 L N 1.048 122.263 121.223 -0.014 0.000 2.470 745 L HA 0.272 4.611 4.340 -0.003 0.000 0.253 745 L C -1.932 174.950 176.870 0.021 0.000 1.163 745 L CA -1.319 53.541 54.840 0.035 0.000 0.932 745 L CB 1.320 43.430 42.059 0.085 0.000 1.213 745 L HN -0.187 nan 8.230 nan 0.000 0.485 746 P HA -0.124 nan 4.420 nan 0.000 0.217 746 P C -1.424 175.888 177.300 0.019 0.000 1.148 746 P CA 1.185 64.290 63.100 0.009 0.000 0.834 746 P CB -0.496 31.216 31.700 0.020 0.000 0.783 747 P HA -0.086 nan 4.420 nan 0.000 0.231 747 P C 1.011 178.356 177.300 0.075 0.000 1.158 747 P CA 1.484 64.637 63.100 0.088 0.000 0.763 747 P CB -0.829 30.946 31.700 0.124 0.000 0.805 748 T N -4.399 110.152 114.554 -0.004 0.000 3.169 748 T HA 0.043 4.391 4.350 -0.003 0.000 0.250 748 T C 1.551 176.064 174.700 -0.312 0.000 1.111 748 T CA -0.017 61.968 62.100 -0.191 0.000 1.010 748 T CB -0.580 68.260 68.868 -0.047 0.000 0.984 748 T HN 0.152 nan 8.240 nan 0.000 0.537 749 E N 2.006 122.100 120.200 -0.177 0.000 2.171 749 E HA -0.110 4.238 4.350 -0.003 0.000 0.197 749 E C -0.823 175.650 176.600 -0.213 0.000 0.997 749 E CA 1.108 57.422 56.400 -0.144 0.000 0.810 749 E CB -0.722 28.939 29.700 -0.065 0.000 0.738 749 E HN 0.447 nan 8.360 nan 0.000 0.467 750 P HA -0.154 nan 4.420 nan 0.000 0.219 750 P C 1.066 178.176 177.300 -0.316 0.000 1.146 750 P CA 1.030 63.976 63.100 -0.257 0.000 0.808 750 P CB 0.001 31.585 31.700 -0.192 0.000 0.779 751 L N -1.648 119.269 121.223 -0.511 0.000 2.056 751 L HA -0.156 4.183 4.340 -0.003 0.000 0.207 751 L C 2.310 178.886 176.870 -0.490 0.000 1.078 751 L CA 0.999 55.537 54.840 -0.504 0.000 0.749 751 L CB -0.989 40.758 42.059 -0.522 0.000 0.901 751 L HN 0.021 nan 8.230 nan 0.000 0.433 752 L N 0.379 121.435 121.223 -0.279 0.000 2.046 752 L HA -0.220 4.118 4.340 -0.003 0.000 0.208 752 L C 2.577 179.398 176.870 -0.083 0.000 1.077 752 L CA 1.831 56.602 54.840 -0.115 0.000 0.747 752 L CB -0.628 41.428 42.059 -0.006 0.000 0.896 752 L HN 0.145 nan 8.230 nan 0.000 0.432 753 K N -0.477 119.872 120.400 -0.085 0.000 2.032 753 K HA -0.194 4.125 4.320 -0.003 0.000 0.209 753 K C 1.964 178.547 176.600 -0.028 0.000 1.048 753 K CA 1.530 57.792 56.287 -0.041 0.000 0.927 753 K CB -0.302 32.175 32.500 -0.038 0.000 0.712 753 K HN 0.455 nan 8.250 nan 0.000 0.441 754 A N 0.904 123.690 122.820 -0.057 0.000 1.902 754 A HA -0.193 4.126 4.320 -0.003 0.000 0.217 754 A C 2.488 180.093 177.584 0.036 0.000 1.181 754 A CA 1.625 53.657 52.037 -0.010 0.000 0.623 754 A CB -1.243 17.748 19.000 -0.016 0.000 0.818 754 A HN 0.661 nan 8.150 nan 0.000 0.443 755 C N -0.371 118.913 119.300 -0.026 0.000 2.432 755 C HA -0.078 4.381 4.460 -0.003 0.000 0.277 755 C C 2.861 177.994 174.990 0.237 0.000 1.249 755 C CA 1.334 60.424 59.018 0.120 0.000 1.725 755 C CB -1.337 26.405 27.740 0.004 0.000 2.028 755 C HN 0.647 nan 8.230 nan 0.000 0.477 756 R N 0.466 121.041 120.500 0.126 0.000 2.091 756 R HA -0.117 4.221 4.340 -0.003 0.000 0.238 756 R C 1.816 178.157 176.300 0.067 0.000 1.136 756 R CA 1.998 58.162 56.100 0.108 0.000 0.959 756 R CB -0.422 29.912 30.300 0.057 0.000 0.856 756 R HN 0.597 nan 8.270 nan 0.000 0.437 757 D N 0.164 120.592 120.400 0.046 0.000 2.117 757 D HA -0.126 4.512 4.640 -0.003 0.000 0.197 757 D C 1.463 177.740 176.300 -0.038 0.000 0.987 757 D CA 1.037 55.034 54.000 -0.005 0.000 0.829 757 D CB -0.304 40.498 40.800 0.005 0.000 0.961 757 D HN 0.180 nan 8.370 nan 0.000 0.460 758 N N 0.481 119.233 118.700 0.088 0.000 2.270 758 N HA -0.090 4.649 4.740 -0.003 0.000 0.181 758 N C 1.916 177.380 175.510 -0.077 0.000 1.016 758 N CA 0.149 53.257 53.050 0.096 0.000 0.870 758 N CB -0.187 38.579 38.487 0.465 0.000 0.979 758 N HN 0.167 nan 8.380 nan 0.000 0.431 759 L N 1.254 122.471 121.223 -0.011 0.000 2.046 759 L HA -0.043 4.296 4.340 -0.003 0.000 0.208 759 L C 2.018 178.823 176.870 -0.109 0.000 1.077 759 L CA 1.619 56.382 54.840 -0.128 0.000 0.747 759 L CB -0.879 41.224 42.059 0.075 0.000 0.896 759 L HN -0.042 nan 8.230 nan 0.000 0.432 760 S N -0.661 114.967 115.700 -0.121 0.000 2.399 760 S HA -0.167 4.301 4.470 -0.003 0.000 0.231 760 S C 1.845 176.259 174.600 -0.308 0.000 1.022 760 S CA 1.090 59.193 58.200 -0.162 0.000 0.983 760 S CB -0.268 62.851 63.200 -0.136 0.000 0.803 760 S HN 0.557 nan 8.310 nan 0.000 0.480 761 Q N -0.271 119.198 119.800 -0.552 0.000 2.119 761 Q HA -0.047 4.291 4.340 -0.003 0.000 0.201 761 Q C 1.833 177.318 176.000 -0.858 0.000 0.972 761 Q CA 1.015 56.189 55.803 -1.048 0.000 0.847 761 Q CB -0.328 27.093 28.738 -2.194 0.000 0.903 761 Q HN 0.698 nan 8.270 nan 0.000 0.433 762 W N 1.630 122.636 121.300 -0.490 0.000 2.402 762 W HA -0.120 4.539 4.660 -0.002 0.000 0.286 762 W C 2.087 178.505 176.519 -0.168 0.000 1.221 762 W CA 0.612 57.821 57.345 -0.226 0.000 1.257 762 W CB 0.076 29.414 29.460 -0.203 0.000 1.120 762 W HN 0.257 nan 8.180 nan 0.000 0.551 763 E N 0.343 120.554 120.200 0.019 0.000 2.106 763 E HA -0.194 4.155 4.350 -0.003 0.000 0.192 763 E C 1.880 178.457 176.600 -0.037 0.000 0.984 763 E CA 1.076 57.477 56.400 0.000 0.000 0.806 763 E CB -0.202 29.481 29.700 -0.028 0.000 0.750 763 E HN 0.310 nan 8.360 nan 0.000 0.458 764 K N 0.412 120.740 120.400 -0.121 0.000 2.097 764 K HA -0.099 4.219 4.320 -0.003 0.000 0.205 764 K C 2.143 178.701 176.600 -0.071 0.000 1.050 764 K CA 0.903 57.114 56.287 -0.126 0.000 0.938 764 K CB 0.017 32.385 32.500 -0.220 0.000 0.718 764 K HN -0.029 nan 8.250 nan 0.000 0.442 765 V N 1.767 121.653 119.914 -0.047 0.000 2.343 765 V HA -0.249 3.869 4.120 -0.003 0.000 0.247 765 V C 2.127 178.265 176.094 0.073 0.000 1.051 765 V CA 1.643 63.971 62.300 0.048 0.000 1.036 765 V CB -0.383 31.550 31.823 0.184 0.000 0.654 765 V HN 0.283 nan 8.190 nan 0.000 0.451 766 I N -0.381 120.241 120.570 0.087 0.000 2.286 766 I HA -0.229 3.939 4.170 -0.003 0.000 0.248 766 I C 2.508 178.644 176.117 0.033 0.000 1.115 766 I CA 1.533 62.874 61.300 0.068 0.000 1.392 766 I CB -0.362 37.678 38.000 0.067 0.000 1.065 766 I HN 0.208 nan 8.210 nan 0.000 0.418 767 R N 0.797 121.305 120.500 0.013 0.000 2.313 767 R HA 0.096 4.434 4.340 -0.003 0.000 0.199 767 R C 1.142 177.440 176.300 -0.003 0.000 0.958 767 R CA 0.611 56.711 56.100 0.000 0.000 1.047 767 R CB 0.033 30.325 30.300 -0.013 0.000 0.955 767 R HN 0.485 nan 8.270 nan 0.000 0.481 768 G N 1.718 110.519 108.800 0.001 0.000 2.198 768 G HA2 -0.280 3.679 3.960 -0.003 0.000 0.257 768 G HA3 -0.280 3.679 3.960 -0.003 0.000 0.257 768 G C 0.179 175.070 174.900 -0.016 0.000 1.042 768 G CA 0.278 45.377 45.100 -0.002 0.000 0.791 768 G HN 0.479 nan 8.290 nan 0.000 0.502 769 E N -0.642 119.541 120.200 -0.028 0.000 2.526 769 E HA 0.124 4.472 4.350 -0.003 0.000 0.208 769 E C 0.907 177.476 176.600 -0.051 0.000 0.997 769 E CA -0.221 56.154 56.400 -0.041 0.000 0.961 769 E CB 0.617 30.286 29.700 -0.052 0.000 1.030 769 E HN 0.739 nan 8.360 nan 0.000 0.483 770 E N 1.485 121.657 120.200 -0.045 0.000 2.437 770 E HA -0.014 4.335 4.350 -0.003 0.000 0.263 770 E C 0.031 176.616 176.600 -0.025 0.000 1.030 770 E CA 0.260 56.637 56.400 -0.038 0.000 0.934 770 E CB 0.797 30.497 29.700 0.001 0.000 0.943 770 E HN -0.098 nan 8.360 nan 0.000 0.444 771 T N 2.330 116.879 114.554 -0.008 0.000 4.953 771 T HA 0.350 4.698 4.350 -0.003 0.000 0.320 771 T C -0.171 174.494 174.700 -0.059 0.000 1.042 771 T CA 0.046 62.138 62.100 -0.013 0.000 1.089 771 T CB 0.076 68.960 68.868 0.026 0.000 1.879 771 T HN 0.634 nan 8.240 nan 0.000 0.417 772 A N 1.052 123.815 122.820 -0.095 0.000 2.292 772 A HA 0.621 4.939 4.320 -0.003 0.000 0.319 772 A C -0.077 177.266 177.584 -0.401 0.000 1.206 772 A CA -0.482 51.352 52.037 -0.338 0.000 0.835 772 A CB 0.424 19.124 19.000 -0.500 0.000 1.164 772 A HN 0.551 nan 8.150 nan 0.000 0.505 773 T N 2.745 117.006 114.554 -0.489 0.000 2.888 773 T HA 0.565 4.914 4.350 -0.003 0.000 0.284 773 T C -0.624 173.769 174.700 -0.511 0.000 1.017 773 T CA -0.234 61.671 62.100 -0.324 0.000 1.022 773 T CB 0.681 69.443 68.868 -0.177 0.000 1.013 773 T HN 0.657 nan 8.240 nan 0.000 0.465 774 W N 0.000 121.262 121.300 -0.064 0.000 2.388 774 W HA 0.000 4.658 4.660 -0.003 0.000 0.303 774 W CA 0.000 57.314 57.345 -0.052 0.000 1.226 774 W CB 0.000 29.430 29.460 -0.050 0.000 1.126 774 W HN 0.000 nan 8.180 nan 0.000 0.535