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 1dqz_1_B DATA FIRST_RESID 503 DATA SEQUENCE RPGLPVEYLQ VPSASMGRDI KVQFQGGGPH AVYLLDGLRA QDDYNGWDIN DATA SEQUENCE TPAFEEYYQS GLSVIMPVGG QSSFYTDWYQ PSQSNGQNYT YKWETFLTRE DATA SEQUENCE MPAWLQANKG VSPTGNAAVG LSMSGGSALI LAAYYPQQFP YAASLSGFLN DATA SEQUENCE PSESWWPTLI GLAMNDSGGY NANSMWGPSS DPAWKRNDPM VQIPRLVANN DATA SEQUENCE TRIWVYCGNG TPSDLGGDNI PAKFLEGLTL RTNQTFRDTY AADGGRNGVF DATA SEQUENCE NFPPNGTHSW PYWNEQLVAM KADIQHVLNG 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 503 R HA 0.000 nan 4.340 nan 0.000 0.208 503 R C 0.000 176.411 176.300 0.185 0.000 0.893 503 R CA 0.000 56.227 56.100 0.212 0.000 0.921 503 R CB 0.000 30.382 30.300 0.137 0.000 0.687 504 P HA 0.013 nan 4.420 nan 0.000 0.257 504 P C 0.919 178.283 177.300 0.106 0.000 1.189 504 P CA 1.555 64.675 63.100 0.033 0.000 0.780 504 P CB 0.484 32.121 31.700 -0.104 0.000 0.772 505 G N 2.512 111.353 108.800 0.068 0.000 2.159 505 G HA2 -0.221 3.764 3.960 0.041 0.000 0.256 505 G HA3 -0.221 3.764 3.960 0.041 0.000 0.256 505 G C -0.059 174.849 174.900 0.013 0.000 0.977 505 G CA -0.204 44.916 45.100 0.032 0.000 0.652 505 G HN 0.486 nan 8.290 nan 0.000 0.531 506 L N 1.719 122.970 121.223 0.048 0.000 2.360 506 L HA 0.551 4.916 4.340 0.041 0.000 0.271 506 L C -0.831 176.043 176.870 0.006 0.000 1.057 506 L CA -1.976 52.857 54.840 -0.011 0.000 0.803 506 L CB 0.858 42.903 42.059 -0.025 0.000 1.207 506 L HN 0.057 nan 8.230 nan 0.000 0.445 507 P HA 0.152 nan 4.420 nan 0.000 0.274 507 P C -0.543 176.706 177.300 -0.084 0.000 1.246 507 P CA -0.453 62.621 63.100 -0.045 0.000 0.795 507 P CB 1.027 32.723 31.700 -0.007 0.000 1.006 508 V N 1.490 121.296 119.914 -0.180 0.000 2.673 508 V HA -0.017 4.128 4.120 0.041 0.000 0.303 508 V C 0.935 176.937 176.094 -0.153 0.000 1.046 508 V CA 0.593 62.679 62.300 -0.356 0.000 1.126 508 V CB -0.283 31.178 31.823 -0.605 0.000 0.934 508 V HN 0.548 nan 8.190 nan 0.000 0.487 509 E N 3.207 123.310 120.200 -0.161 0.000 2.244 509 E HA 0.480 4.855 4.350 0.041 0.000 0.266 509 E C -1.764 174.740 176.600 -0.160 0.000 0.914 509 E CA -0.698 55.716 56.400 0.024 0.000 0.794 509 E CB 2.061 31.848 29.700 0.145 0.000 1.210 509 E HN 0.589 nan 8.360 nan 0.000 0.414 510 Y N 1.477 121.819 120.300 0.070 0.000 2.388 510 Y HA 0.323 4.897 4.550 0.039 0.000 0.328 510 Y C -0.267 175.650 175.900 0.028 0.000 0.963 510 Y CA -0.543 57.594 58.100 0.063 0.000 1.240 510 Y CB 0.590 39.084 38.460 0.057 0.000 1.118 510 Y HN 0.203 nan 8.280 nan 0.000 0.484 511 L N 3.465 124.724 121.223 0.060 0.000 2.344 511 L HA 0.553 4.918 4.340 0.041 0.000 0.272 511 L C -0.286 176.505 176.870 -0.131 0.000 1.035 511 L CA -1.152 53.654 54.840 -0.057 0.000 0.807 511 L CB 1.247 43.184 42.059 -0.204 0.000 1.237 511 L HN 0.348 nan 8.230 nan 0.000 0.442 512 Q N 2.422 122.104 119.800 -0.196 0.000 2.381 512 Q HA 0.394 4.759 4.340 0.041 0.000 0.263 512 Q C -1.112 174.645 176.000 -0.404 0.000 1.030 512 Q CA -0.392 55.287 55.803 -0.205 0.000 0.772 512 Q CB 2.309 30.990 28.738 -0.096 0.000 1.232 512 Q HN 0.333 nan 8.270 nan 0.000 0.476 513 V N 5.057 124.699 119.914 -0.455 0.000 2.347 513 V HA 0.322 4.467 4.120 0.041 0.000 0.280 513 V C -2.203 173.744 176.094 -0.246 0.000 1.021 513 V CA -2.011 59.911 62.300 -0.629 0.000 0.847 513 V CB 1.523 33.018 31.823 -0.546 0.000 0.990 513 V HN 0.494 nan 8.190 nan 0.000 0.444 514 P HA 0.112 nan 4.420 nan 0.000 0.268 514 P C -0.403 176.910 177.300 0.021 0.000 1.205 514 P CA 0.218 63.286 63.100 -0.054 0.000 0.771 514 P CB 0.651 32.362 31.700 0.018 0.000 0.858 515 S N 2.398 118.067 115.700 -0.052 0.000 2.594 515 S HA 0.503 4.998 4.470 0.041 0.000 0.322 515 S C 1.163 175.750 174.600 -0.022 0.000 1.085 515 S CA -0.325 57.875 58.200 -0.001 0.000 1.116 515 S CB 0.076 63.150 63.200 -0.211 0.000 0.979 515 S HN 0.386 nan 8.310 nan 0.000 0.465 516 A N 4.058 126.895 122.820 0.028 0.000 1.933 516 A HA -0.043 4.302 4.320 0.041 0.000 0.218 516 A C 2.326 179.922 177.584 0.019 0.000 1.175 516 A CA 2.017 54.066 52.037 0.020 0.000 0.628 516 A CB -1.093 17.930 19.000 0.038 0.000 0.814 516 A HN 1.214 nan 8.150 nan 0.000 0.444 517 S N -0.663 115.060 115.700 0.037 0.000 2.402 517 S HA -0.056 4.438 4.470 0.041 0.000 0.229 517 S C 1.717 176.345 174.600 0.048 0.000 1.021 517 S CA 1.573 59.806 58.200 0.055 0.000 0.974 517 S CB -0.419 62.831 63.200 0.082 0.000 0.800 517 S HN 0.511 nan 8.310 nan 0.000 0.484 518 M N 0.665 120.258 119.600 -0.011 0.000 2.428 518 M HA 0.292 4.797 4.480 0.041 0.000 0.239 518 M C 1.337 177.558 176.300 -0.133 0.000 1.121 518 M CA 0.430 55.720 55.300 -0.016 0.000 1.019 518 M CB 0.262 32.804 32.600 -0.098 0.000 1.485 518 M HN 0.542 nan 8.290 nan 0.000 0.484 519 G N 3.440 112.177 108.800 -0.105 0.000 2.249 519 G HA2 -0.275 3.709 3.960 0.041 0.000 0.273 519 G HA3 -0.275 3.709 3.960 0.041 0.000 0.273 519 G C -0.007 174.777 174.900 -0.194 0.000 1.036 519 G CA 0.766 45.795 45.100 -0.118 0.000 0.824 519 G HN 0.611 nan 8.290 nan 0.000 0.504 520 R N -1.834 118.525 120.500 -0.235 0.000 2.733 520 R HA 0.580 4.945 4.340 0.041 0.000 0.272 520 R C -1.912 174.242 176.300 -0.242 0.000 1.029 520 R CA -1.092 54.852 56.100 -0.260 0.000 0.888 520 R CB 0.671 30.738 30.300 -0.389 0.000 1.251 520 R HN -0.028 nan 8.270 nan 0.000 0.464 521 D N 1.365 121.638 120.400 -0.212 0.000 2.177 521 D HA 0.363 5.028 4.640 0.041 0.000 0.247 521 D C -0.043 176.100 176.300 -0.261 0.000 1.063 521 D CA -0.238 53.638 54.000 -0.207 0.000 0.867 521 D CB 1.408 42.122 40.800 -0.144 0.000 1.168 521 D HN 0.271 nan 8.370 nan 0.000 0.445 522 I N 1.547 121.914 120.570 -0.338 0.000 2.336 522 I HA 0.163 4.358 4.170 0.041 0.000 0.292 522 I C 0.715 176.720 176.117 -0.187 0.000 0.991 522 I CA -0.664 60.406 61.300 -0.383 0.000 1.227 522 I CB 1.161 38.591 38.000 -0.950 0.000 1.366 522 I HN 0.130 nan 8.210 nan 0.000 0.466 523 K N 5.410 125.761 120.400 -0.083 0.000 2.298 523 K HA 0.496 4.841 4.320 0.041 0.000 0.280 523 K C -1.242 175.385 176.600 0.044 0.000 1.032 523 K CA -0.243 56.031 56.287 -0.022 0.000 0.958 523 K CB 0.947 33.449 32.500 0.002 0.000 0.978 523 K HN 0.422 nan 8.250 nan 0.000 0.472 524 V N 4.812 124.742 119.914 0.026 0.000 2.577 524 V HA 0.174 4.319 4.120 0.041 0.000 0.303 524 V C -0.802 175.318 176.094 0.045 0.000 1.042 524 V CA -0.909 61.432 62.300 0.069 0.000 0.872 524 V CB 1.743 33.586 31.823 0.032 0.000 0.998 524 V HN 0.831 nan 8.190 nan 0.000 0.423 525 Q N 3.673 123.514 119.800 0.068 0.000 2.261 525 Q HA 0.626 4.990 4.340 0.041 0.000 0.252 525 Q C -1.287 174.818 176.000 0.176 0.000 0.915 525 Q CA -0.238 55.545 55.803 -0.033 0.000 0.915 525 Q CB 2.117 30.894 28.738 0.065 0.000 1.204 525 Q HN 0.631 nan 8.270 nan 0.000 0.421 526 F N 1.735 121.598 119.950 -0.145 0.000 2.574 526 F HA 0.257 4.813 4.527 0.049 0.000 0.313 526 F C -1.345 174.347 175.800 -0.180 0.000 1.130 526 F CA -0.519 57.443 58.000 -0.064 0.000 0.936 526 F CB 1.899 40.873 39.000 -0.043 0.000 1.219 526 F HN 0.417 nan 8.300 nan 0.000 0.445 527 Q N 4.465 123.730 119.800 -0.892 0.000 2.310 527 Q HA 0.595 4.959 4.340 0.041 0.000 0.270 527 Q C -0.205 175.222 176.000 -0.954 0.000 1.025 527 Q CA -0.741 54.631 55.803 -0.719 0.000 0.772 527 Q CB 1.838 30.324 28.738 -0.419 0.000 1.253 527 Q HN 0.988 nan 8.270 nan 0.000 0.450 528 G N 0.852 109.289 108.800 -0.606 0.000 2.553 528 G HA2 0.503 4.487 3.960 0.041 0.000 0.278 528 G HA3 0.503 4.487 3.960 0.041 0.000 0.278 528 G C 0.542 175.367 174.900 -0.126 0.000 1.349 528 G CA 0.073 44.999 45.100 -0.290 0.000 1.037 528 G HN 1.064 nan 8.290 nan 0.000 0.508 529 G N -3.041 105.741 108.800 -0.029 0.000 2.559 529 G HA2 0.496 4.481 3.960 0.041 0.000 0.202 529 G HA3 0.496 4.481 3.960 0.041 0.000 0.202 529 G C 0.340 175.229 174.900 -0.019 0.000 0.992 529 G CA 0.598 45.681 45.100 -0.028 0.000 0.764 529 G HN 2.189 nan 8.290 nan 0.000 0.525 530 G N -0.738 108.063 108.800 0.001 0.000 2.361 530 G HA2 0.629 4.614 3.960 0.041 0.000 0.299 530 G HA3 0.629 4.614 3.960 0.041 0.000 0.299 530 G C -1.983 172.906 174.900 -0.019 0.000 1.544 530 G CA 0.316 45.412 45.100 -0.008 0.000 0.860 530 G HN 0.133 nan 8.290 nan 0.000 0.610 531 P HA -0.000 nan 4.420 nan 0.000 0.225 531 P C 0.097 177.206 177.300 -0.318 0.000 1.156 531 P CA 0.884 63.845 63.100 -0.232 0.000 0.787 531 P CB 0.146 31.630 31.700 -0.360 0.000 0.802 532 H N 0.100 119.201 119.070 0.051 0.000 2.502 532 H HA 0.653 5.233 4.556 0.040 0.000 0.338 532 H C -0.022 175.356 175.328 0.084 0.000 1.155 532 H CA -0.707 55.379 56.048 0.063 0.000 1.237 532 H CB 1.913 31.695 29.762 0.033 0.000 1.534 532 H HN 0.031 nan 8.280 nan 0.000 0.523 533 A N 1.727 124.706 122.820 0.264 0.000 2.469 533 A HA 0.549 4.894 4.320 0.041 0.000 0.299 533 A C -0.876 176.847 177.584 0.233 0.000 1.098 533 A CA -0.672 51.493 52.037 0.213 0.000 0.737 533 A CB 1.374 20.513 19.000 0.233 0.000 1.312 533 A HN 0.387 nan 8.150 nan 0.000 0.414 534 V N 1.772 121.742 119.914 0.093 0.000 2.350 534 V HA 0.274 4.419 4.120 0.041 0.000 0.276 534 V C -1.257 174.874 176.094 0.061 0.000 1.028 534 V CA -0.283 62.017 62.300 -0.001 0.000 0.860 534 V CB 0.474 32.123 31.823 -0.290 0.000 0.990 534 V HN 0.671 nan 8.190 nan 0.000 0.453 535 Y N 5.327 125.568 120.300 -0.098 0.000 2.425 535 Y HA 0.440 5.014 4.550 0.041 0.000 0.347 535 Y C 0.286 176.032 175.900 -0.258 0.000 0.976 535 Y CA -0.908 57.133 58.100 -0.098 0.000 1.190 535 Y CB 0.796 39.262 38.460 0.009 0.000 1.136 535 Y HN 0.443 nan 8.280 nan 0.000 0.517 536 L N 6.058 127.154 121.223 -0.212 0.000 2.270 536 L HA 0.359 4.724 4.340 0.041 0.000 0.286 536 L C -0.443 176.360 176.870 -0.112 0.000 1.059 536 L CA -0.269 54.323 54.840 -0.413 0.000 0.839 536 L CB 0.318 41.861 42.059 -0.859 0.000 1.221 536 L HN 0.452 nan 8.230 nan 0.000 0.431 537 L N 2.216 123.410 121.223 -0.048 0.000 2.375 537 L HA 0.347 4.712 4.340 0.041 0.000 0.271 537 L C 0.324 177.339 176.870 0.242 0.000 1.107 537 L CA -0.407 54.350 54.840 -0.138 0.000 0.806 537 L CB 1.104 42.875 42.059 -0.479 0.000 1.146 537 L HN 0.491 nan 8.230 nan 0.000 0.447 538 D N 0.617 121.183 120.400 0.277 0.000 2.451 538 D HA 0.365 5.029 4.640 0.041 0.000 0.259 538 D C 0.150 176.496 176.300 0.076 0.000 1.201 538 D CA -0.096 54.050 54.000 0.244 0.000 1.028 538 D CB 1.666 42.593 40.800 0.213 0.000 1.095 538 D HN 0.563 nan 8.370 nan 0.000 0.539 539 G N -0.337 108.451 108.800 -0.021 0.000 2.525 539 G HA2 0.210 4.195 3.960 0.041 0.000 0.287 539 G HA3 0.210 4.195 3.960 0.041 0.000 0.287 539 G C 0.797 175.597 174.900 -0.165 0.000 1.350 539 G CA -0.410 44.590 45.100 -0.167 0.000 1.039 539 G HN 0.447 nan 8.290 nan 0.000 0.513 540 L N -0.701 120.420 121.223 -0.170 0.000 2.127 540 L HA 0.029 4.394 4.340 0.041 0.000 0.211 540 L C 2.416 179.214 176.870 -0.120 0.000 1.089 540 L CA 1.491 56.213 54.840 -0.197 0.000 0.757 540 L CB -0.121 41.873 42.059 -0.109 0.000 0.899 540 L HN 0.431 nan 8.230 nan 0.000 0.434 541 R N 0.029 120.517 120.500 -0.020 0.000 2.568 541 R HA 0.364 4.729 4.340 0.041 0.000 0.288 541 R C 0.442 176.756 176.300 0.024 0.000 1.077 541 R CA 0.246 56.361 56.100 0.026 0.000 1.102 541 R CB -0.310 30.046 30.300 0.093 0.000 1.278 541 R HN 0.299 nan 8.270 nan 0.000 0.560 542 A N 1.758 124.553 122.820 -0.041 0.000 2.580 542 A HA -0.084 4.261 4.320 0.041 0.000 0.244 542 A C 0.286 177.867 177.584 -0.004 0.000 1.045 542 A CA 0.517 52.535 52.037 -0.032 0.000 0.761 542 A CB 0.188 19.097 19.000 -0.152 0.000 0.962 542 A HN 0.369 nan 8.150 nan 0.000 0.512 543 Q N 0.869 120.691 119.800 0.038 0.000 2.199 543 Q HA 0.250 4.615 4.340 0.041 0.000 0.232 543 Q C -0.410 175.614 176.000 0.040 0.000 0.969 543 Q CA -0.827 55.005 55.803 0.049 0.000 0.925 543 Q CB 0.827 29.607 28.738 0.069 0.000 1.198 543 Q HN 0.721 nan 8.270 nan 0.000 0.494 544 D N 0.259 120.679 120.400 0.033 0.000 2.339 544 D HA -0.067 4.598 4.640 0.041 0.000 0.217 544 D C 0.496 176.765 176.300 -0.053 0.000 1.050 544 D CA 0.550 54.560 54.000 0.017 0.000 0.856 544 D CB 0.245 41.062 40.800 0.029 0.000 0.922 544 D HN 0.499 nan 8.370 nan 0.000 0.518 545 D N -0.998 119.344 120.400 -0.096 0.000 2.414 545 D HA -0.072 4.593 4.640 0.041 0.000 0.237 545 D C 0.140 176.046 176.300 -0.658 0.000 0.975 545 D CA 0.646 54.436 54.000 -0.350 0.000 0.917 545 D CB -0.120 40.532 40.800 -0.247 0.000 1.061 545 D HN 0.123 nan 8.370 nan 0.000 0.480 546 Y N -0.491 119.870 120.300 0.102 0.000 2.562 546 Y HA 0.305 4.882 4.550 0.044 0.000 0.345 546 Y C 0.066 176.013 175.900 0.079 0.000 1.045 546 Y CA -1.412 56.763 58.100 0.126 0.000 1.028 546 Y CB 1.179 39.713 38.460 0.122 0.000 1.297 546 Y HN -0.162 nan 8.280 nan 0.000 0.463 547 N N 0.646 119.487 118.700 0.235 0.000 2.518 547 N HA 0.037 4.802 4.740 0.041 0.000 0.266 547 N C 1.102 176.643 175.510 0.052 0.000 1.196 547 N CA 0.897 54.040 53.050 0.155 0.000 0.947 547 N CB 1.798 40.389 38.487 0.174 0.000 1.098 547 N HN 1.014 nan 8.380 nan 0.000 0.450 548 G N 2.367 111.146 108.800 -0.036 0.000 2.475 548 G HA2 -0.255 3.730 3.960 0.041 0.000 0.220 548 G HA3 -0.255 3.730 3.960 0.041 0.000 0.220 548 G C 1.131 175.481 174.900 -0.917 0.000 1.125 548 G CA 0.369 45.203 45.100 -0.443 0.000 0.755 548 G HN 0.768 nan 8.290 nan 0.000 0.565 549 W N 0.373 121.403 121.300 -0.450 0.000 2.363 549 W HA 0.043 4.726 4.660 0.039 0.000 0.296 549 W C 2.256 178.555 176.519 -0.366 0.000 1.212 549 W CA 0.935 58.059 57.345 -0.368 0.000 1.260 549 W CB -0.025 29.322 29.460 -0.188 0.000 1.131 549 W HN 0.175 nan 8.180 nan 0.000 0.530 550 D N -0.073 120.298 120.400 -0.049 0.000 2.162 550 D HA -0.110 4.555 4.640 0.041 0.000 0.203 550 D C 1.938 178.180 176.300 -0.096 0.000 0.967 550 D CA 1.121 55.102 54.000 -0.032 0.000 0.840 550 D CB -0.251 40.625 40.800 0.127 0.000 0.972 550 D HN 0.067 nan 8.370 nan 0.000 0.482 551 I N 0.411 120.876 120.570 -0.174 0.000 2.226 551 I HA -0.197 3.998 4.170 0.041 0.000 0.245 551 I C 1.526 177.474 176.117 -0.282 0.000 1.100 551 I CA 0.922 62.095 61.300 -0.213 0.000 1.374 551 I CB -0.112 37.761 38.000 -0.211 0.000 1.057 551 I HN 0.053 nan 8.210 nan 0.000 0.413 552 N N -0.284 118.131 118.700 -0.476 0.000 2.220 552 N HA 0.065 4.829 4.740 0.041 0.000 0.195 552 N C 0.431 175.817 175.510 -0.207 0.000 1.123 552 N CA 0.499 53.279 53.050 -0.450 0.000 0.874 552 N CB 0.914 38.800 38.487 -1.003 0.000 0.995 552 N HN 0.403 nan 8.380 nan 0.000 0.498 553 T N -2.199 112.284 114.554 -0.118 0.000 2.816 553 T HA 0.443 4.818 4.350 0.041 0.000 0.299 553 T C -2.975 171.754 174.700 0.048 0.000 1.230 553 T CA -1.424 60.699 62.100 0.039 0.000 1.007 553 T CB 2.620 71.626 68.868 0.231 0.000 1.289 553 T HN -0.289 nan 8.240 nan 0.000 0.508 554 P HA 0.417 nan 4.420 nan 0.000 0.236 554 P C 1.081 178.436 177.300 0.093 0.000 1.749 554 P CA -0.288 62.857 63.100 0.075 0.000 0.994 554 P CB -0.262 31.477 31.700 0.065 0.000 1.599 555 A N -0.171 122.682 122.820 0.056 0.000 1.903 555 A HA -0.240 4.104 4.320 0.041 0.000 0.219 555 A C 1.832 179.410 177.584 -0.011 0.000 1.191 555 A CA 1.673 53.682 52.037 -0.047 0.000 0.638 555 A CB -1.750 17.092 19.000 -0.264 0.000 0.823 555 A HN 0.218 nan 8.150 nan 0.000 0.451 556 F N -0.624 119.327 119.950 0.001 0.000 2.134 556 F HA -0.153 4.393 4.527 0.032 0.000 0.299 556 F C 2.500 178.334 175.800 0.056 0.000 1.097 556 F CA 1.523 59.518 58.000 -0.007 0.000 1.264 556 F CB -0.129 38.840 39.000 -0.052 0.000 1.001 556 F HN 0.383 nan 8.300 nan 0.000 0.479 557 E N 0.662 121.003 120.200 0.235 0.000 2.106 557 E HA -0.224 4.151 4.350 0.041 0.000 0.192 557 E C 1.818 178.530 176.600 0.186 0.000 0.984 557 E CA 1.361 57.853 56.400 0.154 0.000 0.806 557 E CB -0.050 29.701 29.700 0.085 0.000 0.750 557 E HN 0.482 nan 8.360 nan 0.000 0.458 558 E N -0.833 119.476 120.200 0.182 0.000 2.150 558 E HA -0.166 4.209 4.350 0.041 0.000 0.193 558 E C 1.010 177.672 176.600 0.104 0.000 0.985 558 E CA 0.844 57.331 56.400 0.144 0.000 0.814 558 E CB 0.051 29.854 29.700 0.172 0.000 0.752 558 E HN 0.373 nan 8.360 nan 0.000 0.466 559 Y N -1.107 119.210 120.300 0.030 0.000 2.458 559 Y HA 0.101 4.676 4.550 0.042 0.000 0.256 559 Y C 0.028 175.964 175.900 0.061 0.000 1.159 559 Y CA -0.727 57.373 58.100 0.000 0.000 1.261 559 Y CB -0.102 38.321 38.460 -0.061 0.000 1.119 559 Y HN 0.033 nan 8.280 nan 0.000 0.524 560 Y N 2.026 122.373 120.300 0.078 0.000 2.620 560 Y HA 0.047 4.593 4.550 -0.006 0.000 0.330 560 Y C 0.904 176.793 175.900 -0.018 0.000 1.186 560 Y CA -0.102 58.013 58.100 0.025 0.000 1.467 560 Y CB 0.284 38.756 38.460 0.019 0.000 1.262 560 Y HN 0.373 nan 8.280 nan 0.000 0.550 561 Q N 1.888 121.367 119.800 -0.534 0.000 2.489 561 Q HA -0.271 4.094 4.340 0.041 0.000 0.259 561 Q C 1.110 176.964 176.000 -0.243 0.000 0.934 561 Q CA 0.844 56.354 55.803 -0.488 0.000 1.131 561 Q CB -1.862 26.497 28.738 -0.630 0.000 1.472 561 Q HN 0.833 nan 8.270 nan 0.000 0.560 562 S N -1.736 113.866 115.700 -0.163 0.000 2.558 562 S HA 0.307 4.802 4.470 0.041 0.000 0.217 562 S C 1.507 176.049 174.600 -0.098 0.000 0.975 562 S CA 0.740 58.848 58.200 -0.152 0.000 0.912 562 S CB 0.814 63.901 63.200 -0.188 0.000 0.776 562 S HN 1.081 nan 8.310 nan 0.000 0.526 563 G N 0.566 109.319 108.800 -0.078 0.000 2.179 563 G HA2 -0.213 3.772 3.960 0.041 0.000 0.260 563 G HA3 -0.213 3.772 3.960 0.041 0.000 0.260 563 G C -0.178 174.721 174.900 -0.003 0.000 0.977 563 G CA 0.382 45.456 45.100 -0.043 0.000 0.641 563 G HN 0.553 nan 8.290 nan 0.000 0.533 564 L N 0.976 122.208 121.223 0.015 0.000 2.362 564 L HA 0.671 5.036 4.340 0.041 0.000 0.271 564 L C 0.532 177.419 176.870 0.027 0.000 1.002 564 L CA -0.943 53.929 54.840 0.053 0.000 0.818 564 L CB 2.137 44.256 42.059 0.099 0.000 1.298 564 L HN 0.078 nan 8.230 nan 0.000 0.420 565 S N 0.947 116.652 115.700 0.007 0.000 2.603 565 S HA 0.550 5.045 4.470 0.041 0.000 0.268 565 S C -0.325 174.211 174.600 -0.107 0.000 1.317 565 S CA -0.545 57.591 58.200 -0.107 0.000 1.012 565 S CB 1.632 64.802 63.200 -0.049 0.000 0.926 565 S HN 0.301 nan 8.310 nan 0.000 0.539 566 V N 2.825 122.607 119.914 -0.220 0.000 2.531 566 V HA 0.479 4.624 4.120 0.041 0.000 0.301 566 V C -0.660 175.376 176.094 -0.096 0.000 1.034 566 V CA -0.467 61.746 62.300 -0.144 0.000 0.865 566 V CB 1.330 33.117 31.823 -0.059 0.000 0.995 566 V HN 0.704 nan 8.190 nan 0.000 0.424 567 I N 5.466 125.987 120.570 -0.082 0.000 2.389 567 I HA 0.499 4.694 4.170 0.041 0.000 0.288 567 I C -0.303 175.782 176.117 -0.054 0.000 0.999 567 I CA -0.298 61.004 61.300 0.003 0.000 1.129 567 I CB 1.746 39.636 38.000 -0.183 0.000 1.288 567 I HN 0.439 nan 8.210 nan 0.000 0.444 568 M N 8.123 127.752 119.600 0.048 0.000 2.027 568 M HA 0.368 4.873 4.480 0.041 0.000 0.329 568 M C -2.623 173.755 176.300 0.130 0.000 0.971 568 M CA -1.641 53.680 55.300 0.034 0.000 0.933 568 M CB 1.296 33.909 32.600 0.020 0.000 1.392 568 M HN 0.103 nan 8.290 nan 0.000 0.394 569 P HA 0.146 nan 4.420 nan 0.000 0.271 569 P C -0.754 176.710 177.300 0.274 0.000 1.218 569 P CA -0.290 62.999 63.100 0.315 0.000 0.780 569 P CB 0.791 32.816 31.700 0.541 0.000 0.901 570 V N 2.708 122.786 119.914 0.273 0.000 2.459 570 V HA 0.801 4.946 4.120 0.041 0.000 0.295 570 V C 0.701 176.926 176.094 0.217 0.000 1.029 570 V CA 0.553 62.965 62.300 0.187 0.000 0.874 570 V CB 0.589 32.479 31.823 0.112 0.000 0.985 570 V HN 1.031 nan 8.190 nan 0.000 0.438 571 G N 3.048 111.909 108.800 0.102 0.000 2.483 571 G HA2 0.461 4.446 3.960 0.041 0.000 0.521 571 G HA3 0.461 4.446 3.960 0.041 0.000 0.521 571 G C 0.443 175.222 174.900 -0.201 0.000 1.278 571 G CA -0.265 44.884 45.100 0.081 0.000 0.965 571 G HN 2.145 nan 8.290 nan 0.000 0.504 572 G N -1.127 107.572 108.800 -0.169 0.000 2.165 572 G HA2 0.083 4.068 3.960 0.041 0.000 0.226 572 G HA3 0.083 4.068 3.960 0.041 0.000 0.226 572 G C 0.435 174.878 174.900 -0.763 0.000 1.035 572 G CA 1.374 45.992 45.100 -0.803 0.000 0.744 572 G HN 1.668 nan 8.290 nan 0.000 0.501 573 Q N 0.024 119.609 119.800 -0.357 0.000 2.304 573 Q HA 0.319 4.684 4.340 0.041 0.000 0.315 573 Q C 1.310 176.935 176.000 -0.625 0.000 1.075 573 Q CA 1.077 56.666 55.803 -0.357 0.000 0.988 573 Q CB -0.026 28.641 28.738 -0.118 0.000 1.146 573 Q HN 0.966 nan 8.270 nan 0.000 0.383 574 S N 1.257 116.666 115.700 -0.485 0.000 3.402 574 S HA -0.242 4.253 4.470 0.041 0.000 0.329 574 S C 0.845 175.315 174.600 -0.217 0.000 1.194 574 S CA 1.015 59.011 58.200 -0.340 0.000 0.951 574 S CB -1.640 61.419 63.200 -0.235 0.000 0.975 574 S HN 0.922 nan 8.310 nan 0.000 0.574 575 S N -0.163 115.195 115.700 -0.570 0.000 2.496 575 S HA 0.173 4.667 4.470 0.041 0.000 0.224 575 S C 0.859 175.433 174.600 -0.044 0.000 0.996 575 S CA 0.645 58.545 58.200 -0.500 0.000 0.927 575 S CB -0.620 61.658 63.200 -1.536 0.000 0.774 575 S HN 0.677 nan 8.310 nan 0.000 0.524 576 F N -0.075 119.634 119.950 -0.401 0.000 3.048 576 F HA -0.292 4.261 4.527 0.043 0.000 0.287 576 F C 0.214 175.997 175.800 -0.028 0.000 0.796 576 F CA 0.623 58.503 58.000 -0.200 0.000 1.111 576 F CB -2.732 36.135 39.000 -0.222 0.000 1.320 576 F HN 0.314 nan 8.300 nan 0.000 0.430 577 Y N -1.579 118.673 120.300 -0.079 0.000 3.225 577 Y HA -0.321 4.254 4.550 0.042 0.000 0.211 577 Y C 0.964 177.036 175.900 0.287 0.000 1.223 577 Y CA 1.119 59.243 58.100 0.039 0.000 1.284 577 Y CB -1.638 36.830 38.460 0.013 0.000 1.367 577 Y HN 0.379 nan 8.280 nan 0.000 0.566 578 T N -0.766 114.046 114.554 0.429 0.000 2.910 578 T HA 0.467 4.842 4.350 0.041 0.000 0.287 578 T C -0.636 174.377 174.700 0.522 0.000 1.050 578 T CA -0.819 61.568 62.100 0.477 0.000 1.011 578 T CB 1.248 70.435 68.868 0.532 0.000 1.195 578 T HN 0.029 nan 8.240 nan 0.000 0.540 579 D N 1.545 122.192 120.400 0.411 0.000 2.280 579 D HA 0.345 5.010 4.640 0.041 0.000 0.243 579 D C -0.763 175.751 176.300 0.357 0.000 1.129 579 D CA -0.061 54.167 54.000 0.381 0.000 0.848 579 D CB 0.435 41.380 40.800 0.242 0.000 1.107 579 D HN 0.327 nan 8.370 nan 0.000 0.471 580 W N 1.849 123.202 121.300 0.089 0.000 2.303 580 W HA 0.154 4.838 4.660 0.041 0.000 0.334 580 W C 1.107 177.643 176.519 0.028 0.000 1.197 580 W CA -0.598 56.754 57.345 0.012 0.000 1.262 580 W CB -0.003 29.512 29.460 0.091 0.000 1.153 580 W HN 0.485 nan 8.180 nan 0.000 0.596 581 Y N 0.406 120.874 120.300 0.280 0.000 2.263 581 Y HA -0.121 4.454 4.550 0.042 0.000 0.292 581 Y C 1.177 177.199 175.900 0.204 0.000 1.130 581 Y CA 1.437 59.659 58.100 0.203 0.000 1.179 581 Y CB -0.109 38.436 38.460 0.141 0.000 0.998 581 Y HN 0.350 nan 8.280 nan 0.000 0.532 582 Q N -1.911 118.135 119.800 0.411 0.000 2.685 582 Q HA 0.437 4.802 4.340 0.041 0.000 0.301 582 Q C -3.185 172.955 176.000 0.233 0.000 0.924 582 Q CA -2.466 53.497 55.803 0.268 0.000 0.755 582 Q CB 2.043 30.905 28.738 0.207 0.000 1.470 582 Q HN -0.265 nan 8.270 nan 0.000 0.434 583 P HA -0.017 nan 4.420 nan 0.000 0.267 583 P C -0.530 176.785 177.300 0.024 0.000 1.200 583 P CA 0.125 63.183 63.100 -0.070 0.000 0.772 583 P CB 0.766 32.414 31.700 -0.088 0.000 0.855 584 S N 2.620 118.281 115.700 -0.065 0.000 2.525 584 S HA 0.000 4.495 4.470 0.041 0.000 0.285 584 S C -0.002 174.602 174.600 0.007 0.000 1.283 584 S CA -0.306 57.952 58.200 0.096 0.000 1.072 584 S CB -0.480 62.711 63.200 -0.014 0.000 0.867 584 S HN 0.177 nan 8.310 nan 0.000 0.492 585 Q N 3.516 123.360 119.800 0.073 0.000 2.377 585 Q HA 0.409 4.774 4.340 0.041 0.000 0.249 585 Q C 0.556 176.558 176.000 0.003 0.000 1.005 585 Q CA -0.129 55.691 55.803 0.029 0.000 0.912 585 Q CB 1.102 29.873 28.738 0.055 0.000 1.223 585 Q HN 0.878 nan 8.270 nan 0.000 0.459 586 S N 1.764 117.442 115.700 -0.036 0.000 1.241 586 S HA -0.155 4.339 4.470 0.041 0.000 0.253 586 S C 0.734 175.281 174.600 -0.089 0.000 0.592 586 S CA 0.504 58.676 58.200 -0.047 0.000 0.945 586 S CB -0.822 62.359 63.200 -0.030 0.000 0.842 586 S HN 0.829 nan 8.310 nan 0.000 0.485 587 N N 1.333 119.938 118.700 -0.158 0.000 2.235 587 N HA 0.407 5.172 4.740 0.041 0.000 0.209 587 N C 1.085 176.482 175.510 -0.188 0.000 1.122 587 N CA 0.591 53.517 53.050 -0.208 0.000 0.845 587 N CB 0.846 39.112 38.487 -0.368 0.000 1.004 587 N HN 0.722 nan 8.380 nan 0.000 0.499 588 G N 1.059 109.774 108.800 -0.143 0.000 2.162 588 G HA2 -0.382 3.603 3.960 0.041 0.000 0.260 588 G HA3 -0.382 3.603 3.960 0.041 0.000 0.260 588 G C -0.137 174.685 174.900 -0.130 0.000 0.976 588 G CA 0.157 45.191 45.100 -0.110 0.000 0.655 588 G HN 0.617 nan 8.290 nan 0.000 0.533 589 Q N 0.676 120.349 119.800 -0.213 0.000 2.283 589 Q HA 0.154 4.519 4.340 0.041 0.000 0.301 589 Q C 1.434 177.336 176.000 -0.163 0.000 1.063 589 Q CA 0.934 56.583 55.803 -0.257 0.000 0.952 589 Q CB -0.072 28.386 28.738 -0.466 0.000 1.166 589 Q HN 0.768 nan 8.270 nan 0.000 0.381 590 N N 3.532 122.205 118.700 -0.046 0.000 2.273 590 N HA 0.101 4.866 4.740 0.041 0.000 0.231 590 N C -0.999 174.596 175.510 0.141 0.000 1.134 590 N CA -0.360 52.713 53.050 0.038 0.000 0.856 590 N CB 0.303 38.822 38.487 0.052 0.000 1.068 590 N HN 0.529 nan 8.380 nan 0.000 0.510 591 Y N -2.823 117.407 120.300 -0.116 0.000 2.725 591 Y HA 0.489 5.064 4.550 0.041 0.000 0.333 591 Y C -1.403 174.419 175.900 -0.129 0.000 1.242 591 Y CA -1.299 56.744 58.100 -0.095 0.000 1.059 591 Y CB 0.834 39.238 38.460 -0.093 0.000 1.306 591 Y HN -0.261 nan 8.280 nan 0.000 0.454 592 T N 2.249 116.766 114.554 -0.061 0.000 2.767 592 T HA 0.306 4.681 4.350 0.041 0.000 0.284 592 T C -1.123 173.551 174.700 -0.043 0.000 0.973 592 T CA -0.381 61.652 62.100 -0.111 0.000 0.996 592 T CB -0.007 68.922 68.868 0.100 0.000 0.927 592 T HN 0.417 nan 8.240 nan 0.000 0.456 593 Y N 2.960 123.046 120.300 -0.357 0.000 2.620 593 Y HA 0.165 4.740 4.550 0.042 0.000 0.330 593 Y C 1.236 177.185 175.900 0.082 0.000 1.186 593 Y CA -0.121 57.861 58.100 -0.198 0.000 1.467 593 Y CB 0.426 38.513 38.460 -0.622 0.000 1.262 593 Y HN 0.313 nan 8.280 nan 0.000 0.550 594 K N 4.103 124.663 120.400 0.266 0.000 3.253 594 K HA 0.048 4.393 4.320 0.041 0.000 0.174 594 K C -0.038 176.681 176.600 0.200 0.000 1.071 594 K CA -0.276 56.154 56.287 0.237 0.000 0.836 594 K CB -0.158 32.443 32.500 0.167 0.000 0.922 594 K HN 0.827 nan 8.250 nan 0.000 0.565 595 W N 1.062 122.485 121.300 0.206 0.000 2.467 595 W HA -0.026 4.659 4.660 0.041 0.000 0.275 595 W C 2.042 178.743 176.519 0.304 0.000 1.239 595 W CA 0.897 58.391 57.345 0.248 0.000 1.266 595 W CB 0.449 29.986 29.460 0.129 0.000 1.112 595 W HN 0.501 nan 8.180 nan 0.000 0.576 596 E N -0.456 120.015 120.200 0.452 0.000 2.072 596 E HA -0.173 4.202 4.350 0.041 0.000 0.190 596 E C 1.881 178.595 176.600 0.189 0.000 0.982 596 E CA 1.826 58.412 56.400 0.310 0.000 0.803 596 E CB -0.176 29.694 29.700 0.284 0.000 0.755 596 E HN 0.013 nan 8.360 nan 0.000 0.453 597 T N 0.609 115.281 114.554 0.196 0.000 2.746 597 T HA -0.167 4.207 4.350 0.041 0.000 0.267 597 T C 1.328 176.102 174.700 0.122 0.000 1.039 597 T CA 1.297 63.477 62.100 0.134 0.000 1.142 597 T CB -0.413 68.540 68.868 0.141 0.000 0.866 597 T HN 0.247 nan 8.240 nan 0.000 0.444 598 F N 1.508 121.458 119.950 0.000 0.000 2.102 598 F HA 0.043 4.594 4.527 0.040 0.000 0.298 598 F C 1.844 177.673 175.800 0.047 0.000 1.105 598 F CA 1.113 59.075 58.000 -0.062 0.000 1.239 598 F CB -0.386 38.437 39.000 -0.295 0.000 0.991 598 F HN 0.056 nan 8.300 nan 0.000 0.474 599 L N -0.399 120.901 121.223 0.129 0.000 2.240 599 L HA -0.101 4.263 4.340 0.041 0.000 0.211 599 L C 2.261 179.169 176.870 0.063 0.000 1.106 599 L CA 1.560 56.478 54.840 0.130 0.000 0.793 599 L CB -0.868 41.415 42.059 0.373 0.000 0.927 599 L HN 0.327 nan 8.230 nan 0.000 0.446 600 T N -4.652 109.863 114.554 -0.064 0.000 3.037 600 T HA 0.139 4.514 4.350 0.041 0.000 0.251 600 T C 1.840 176.462 174.700 -0.130 0.000 1.079 600 T CA -0.175 61.798 62.100 -0.211 0.000 1.067 600 T CB 0.375 68.839 68.868 -0.673 0.000 0.948 600 T HN 0.101 nan 8.240 nan 0.000 0.496 601 R N 0.834 121.282 120.500 -0.086 0.000 2.610 601 R HA 0.363 4.728 4.340 0.041 0.000 0.171 601 R C 2.194 178.456 176.300 -0.064 0.000 0.892 601 R CA 0.620 56.695 56.100 -0.042 0.000 1.086 601 R CB -0.190 30.116 30.300 0.009 0.000 1.320 601 R HN 0.401 nan 8.270 nan 0.000 0.582 602 E N 1.528 121.668 120.200 -0.099 0.000 2.028 602 E HA -0.079 4.296 4.350 0.041 0.000 0.191 602 E C 1.995 178.461 176.600 -0.223 0.000 0.988 602 E CA 1.313 57.653 56.400 -0.101 0.000 0.799 602 E CB -0.041 29.662 29.700 0.006 0.000 0.755 602 E HN 0.079 nan 8.360 nan 0.000 0.447 603 M N 1.143 120.368 119.600 -0.625 0.000 2.117 603 M HA -0.072 4.433 4.480 0.041 0.000 0.262 603 M C -0.967 175.222 176.300 -0.185 0.000 1.065 603 M CA 1.440 56.389 55.300 -0.586 0.000 1.114 603 M CB -0.617 31.364 32.600 -1.032 0.000 1.361 603 M HN -0.028 nan 8.290 nan 0.000 0.408 604 P HA -0.056 nan 4.420 nan 0.000 0.218 604 P C 0.969 178.268 177.300 -0.001 0.000 1.149 604 P CA 1.979 65.070 63.100 -0.014 0.000 0.817 604 P CB -0.300 31.408 31.700 0.012 0.000 0.785 605 A N -1.052 121.767 122.820 -0.002 0.000 1.930 605 A HA -0.155 4.190 4.320 0.041 0.000 0.217 605 A C 2.252 179.856 177.584 0.034 0.000 1.175 605 A CA 1.228 53.271 52.037 0.010 0.000 0.627 605 A CB -1.862 17.148 19.000 0.016 0.000 0.815 605 A HN 0.215 nan 8.150 nan 0.000 0.443 606 W N 0.414 121.643 121.300 -0.118 0.000 2.379 606 W HA -0.086 4.597 4.660 0.039 0.000 0.307 606 W C 1.803 178.232 176.519 -0.149 0.000 1.200 606 W CA 1.713 58.988 57.345 -0.117 0.000 1.297 606 W CB -0.141 29.250 29.460 -0.114 0.000 1.140 606 W HN 0.239 nan 8.180 nan 0.000 0.507 607 L N 0.207 121.563 121.223 0.221 0.000 2.201 607 L HA -0.214 4.151 4.340 0.041 0.000 0.212 607 L C 2.598 179.416 176.870 -0.086 0.000 1.105 607 L CA 1.534 56.396 54.840 0.037 0.000 0.775 607 L CB -0.898 41.138 42.059 -0.039 0.000 0.913 607 L HN 0.171 nan 8.230 nan 0.000 0.440 608 Q N 0.308 120.069 119.800 -0.065 0.000 2.046 608 Q HA -0.202 4.163 4.340 0.041 0.000 0.200 608 Q C 2.329 178.247 176.000 -0.136 0.000 0.975 608 Q CA 1.711 57.465 55.803 -0.080 0.000 0.836 608 Q CB -0.061 28.645 28.738 -0.053 0.000 0.896 608 Q HN 0.468 nan 8.270 nan 0.000 0.428 609 A N 0.802 123.512 122.820 -0.184 0.000 1.902 609 A HA -0.206 4.139 4.320 0.041 0.000 0.217 609 A C 1.542 178.942 177.584 -0.307 0.000 1.181 609 A CA 1.895 53.792 52.037 -0.235 0.000 0.623 609 A CB -0.595 18.239 19.000 -0.277 0.000 0.818 609 A HN 0.624 nan 8.150 nan 0.000 0.443 610 N N -1.540 116.888 118.700 -0.453 0.000 2.388 610 N HA 0.049 4.814 4.740 0.041 0.000 0.176 610 N C 1.228 176.552 175.510 -0.311 0.000 1.062 610 N CA 0.562 53.312 53.050 -0.501 0.000 0.895 610 N CB 0.282 38.158 38.487 -1.017 0.000 1.018 610 N HN 0.187 nan 8.380 nan 0.000 0.456 611 K N -0.664 119.590 120.400 -0.243 0.000 2.450 611 K HA 0.272 4.617 4.320 0.041 0.000 0.206 611 K C 0.691 177.249 176.600 -0.070 0.000 1.148 611 K CA 0.413 56.614 56.287 -0.144 0.000 1.014 611 K CB 1.386 33.753 32.500 -0.221 0.000 0.966 611 K HN 0.150 nan 8.250 nan 0.000 0.566 612 G N 1.986 110.733 108.800 -0.088 0.000 2.136 612 G HA2 -0.230 3.755 3.960 0.041 0.000 0.242 612 G HA3 -0.230 3.755 3.960 0.041 0.000 0.242 612 G C 0.123 174.999 174.900 -0.040 0.000 0.989 612 G CA 0.246 45.310 45.100 -0.060 0.000 0.682 612 G HN 0.080 nan 8.290 nan 0.000 0.522 613 V N 1.142 121.044 119.914 -0.021 0.000 2.508 613 V HA 0.524 4.669 4.120 0.041 0.000 0.281 613 V C 1.285 177.374 176.094 -0.009 0.000 1.041 613 V CA 0.457 62.767 62.300 0.016 0.000 1.016 613 V CB 1.540 33.414 31.823 0.085 0.000 0.984 613 V HN 0.567 nan 8.190 nan 0.000 0.478 614 S N 6.640 122.316 115.700 -0.039 0.000 2.549 614 S HA 0.204 4.698 4.470 0.041 0.000 0.283 614 S C -1.323 173.303 174.600 0.045 0.000 1.320 614 S CA -0.966 57.226 58.200 -0.014 0.000 1.058 614 S CB 0.956 64.135 63.200 -0.036 0.000 0.882 614 S HN 0.647 nan 8.310 nan 0.000 0.498 615 P HA 0.095 nan 4.420 nan 0.000 0.233 615 P C 0.195 177.466 177.300 -0.048 0.000 1.167 615 P CA 0.516 63.614 63.100 -0.003 0.000 0.770 615 P CB -0.151 31.539 31.700 -0.017 0.000 0.837 616 T N -5.189 109.368 114.554 0.005 0.000 2.932 616 T HA 0.599 4.974 4.350 0.041 0.000 0.289 616 T C 0.718 175.452 174.700 0.057 0.000 1.039 616 T CA -0.264 61.826 62.100 -0.017 0.000 1.024 616 T CB 1.502 70.374 68.868 0.006 0.000 1.090 616 T HN 0.110 nan 8.240 nan 0.000 0.496 617 G N 1.794 110.568 108.800 -0.043 0.000 2.212 617 G HA2 -0.183 3.801 3.960 0.041 0.000 0.255 617 G HA3 -0.183 3.801 3.960 0.041 0.000 0.255 617 G C -0.195 174.649 174.900 -0.095 0.000 1.062 617 G CA -0.337 44.685 45.100 -0.130 0.000 0.815 617 G HN 0.905 nan 8.290 nan 0.000 0.497 618 N N -0.290 118.402 118.700 -0.013 0.000 2.592 618 N HA 0.819 5.583 4.740 0.041 0.000 0.292 618 N C 0.004 175.634 175.510 0.200 0.000 1.260 618 N CA 0.148 53.258 53.050 0.099 0.000 0.910 618 N CB 1.752 40.293 38.487 0.090 0.000 1.257 618 N HN 0.785 nan 8.380 nan 0.000 0.569 619 A N -0.305 122.647 122.820 0.220 0.000 2.355 619 A HA 0.761 5.106 4.320 0.041 0.000 0.317 619 A C -0.889 176.754 177.584 0.097 0.000 1.094 619 A CA -0.683 51.469 52.037 0.192 0.000 0.764 619 A CB 0.973 19.927 19.000 -0.078 0.000 1.230 619 A HN 0.638 nan 8.150 nan 0.000 0.448 620 A N 1.851 124.602 122.820 -0.114 0.000 2.271 620 A HA 0.648 4.993 4.320 0.041 0.000 0.317 620 A C -0.748 176.711 177.584 -0.208 0.000 1.245 620 A CA -0.402 51.378 52.037 -0.429 0.000 0.857 620 A CB 0.617 19.005 19.000 -1.020 0.000 1.175 620 A HN 1.105 nan 8.150 nan 0.000 0.512 621 V N 2.560 122.360 119.914 -0.190 0.000 2.444 621 V HA 0.756 4.901 4.120 0.041 0.000 0.294 621 V C 0.619 176.650 176.094 -0.105 0.000 1.022 621 V CA 0.078 62.284 62.300 -0.157 0.000 0.850 621 V CB 1.601 33.258 31.823 -0.277 0.000 0.992 621 V HN 1.191 nan 8.190 nan 0.000 0.426 622 G N 4.750 113.514 108.800 -0.061 0.000 2.605 622 G HA2 0.838 4.823 3.960 0.041 0.000 0.296 622 G HA3 0.838 4.823 3.960 0.041 0.000 0.296 622 G C -1.446 173.387 174.900 -0.113 0.000 1.304 622 G CA -0.660 44.413 45.100 -0.046 0.000 0.941 622 G HN 0.686 nan 8.290 nan 0.000 0.475 623 L N -0.948 120.100 121.223 -0.291 0.000 2.393 623 L HA 0.864 5.229 4.340 0.041 0.000 0.260 623 L C 0.584 177.035 176.870 -0.698 0.000 1.002 623 L CA -0.428 53.968 54.840 -0.740 0.000 0.818 623 L CB 0.436 41.574 42.059 -1.536 0.000 1.369 623 L HN 1.209 nan 8.230 nan 0.000 0.412 624 S N 1.541 116.851 115.700 -0.649 0.000 4.112 624 S HA -0.388 4.107 4.470 0.041 0.000 0.602 624 S C 1.419 176.061 174.600 0.069 0.000 1.939 624 S CA 2.428 60.559 58.200 -0.115 0.000 4.230 624 S CB -1.145 61.942 63.200 -0.188 0.000 0.245 624 S HN 1.086 nan 8.310 nan 0.000 0.530 625 M N 1.441 121.024 119.600 -0.028 0.000 2.103 625 M HA -0.186 4.319 4.480 0.041 0.000 0.255 625 M C 1.888 178.035 176.300 -0.255 0.000 1.074 625 M CA 3.364 58.464 55.300 -0.333 0.000 1.090 625 M CB -0.515 31.669 32.600 -0.693 0.000 1.325 625 M HN 0.789 nan 8.290 nan 0.000 0.403 626 S N -1.118 114.484 115.700 -0.165 0.000 2.593 626 S HA 0.152 4.647 4.470 0.041 0.000 0.217 626 S C 1.696 176.268 174.600 -0.047 0.000 0.966 626 S CA 0.182 58.369 58.200 -0.022 0.000 0.914 626 S CB -0.514 62.738 63.200 0.085 0.000 0.776 626 S HN 0.634 nan 8.310 nan 0.000 0.523 627 G N 2.103 110.849 108.800 -0.091 0.000 2.421 627 G HA2 0.048 4.033 3.960 0.041 0.000 0.216 627 G HA3 0.048 4.033 3.960 0.041 0.000 0.216 627 G C 1.367 176.228 174.900 -0.066 0.000 1.171 627 G CA 0.522 45.558 45.100 -0.107 0.000 0.775 627 G HN 0.608 nan 8.290 nan 0.000 0.543 628 G N 0.646 109.453 108.800 0.012 0.000 2.422 628 G HA2 -0.123 3.862 3.960 0.041 0.000 0.218 628 G HA3 -0.123 3.862 3.960 0.041 0.000 0.218 628 G C 2.121 177.085 174.900 0.105 0.000 1.146 628 G CA 1.434 46.569 45.100 0.059 0.000 0.769 628 G HN 0.422 nan 8.290 nan 0.000 0.547 629 S N 1.348 117.142 115.700 0.157 0.000 2.370 629 S HA -0.096 4.398 4.470 0.041 0.000 0.226 629 S C 2.785 177.405 174.600 0.034 0.000 1.033 629 S CA 1.301 59.605 58.200 0.173 0.000 1.011 629 S CB -0.469 62.866 63.200 0.226 0.000 0.852 629 S HN 0.601 nan 8.310 nan 0.000 0.457 630 A N 1.612 124.393 122.820 -0.065 0.000 1.883 630 A HA -0.031 4.314 4.320 0.041 0.000 0.217 630 A C 2.156 179.655 177.584 -0.141 0.000 1.186 630 A CA 1.282 53.209 52.037 -0.184 0.000 0.624 630 A CB -0.798 18.093 19.000 -0.183 0.000 0.822 630 A HN 0.458 nan 8.150 nan 0.000 0.444 631 L N -0.432 120.744 121.223 -0.077 0.000 2.083 631 L HA -0.160 4.204 4.340 0.041 0.000 0.209 631 L C 2.354 179.233 176.870 0.015 0.000 1.083 631 L CA 0.651 55.465 54.840 -0.043 0.000 0.752 631 L CB -0.467 41.559 42.059 -0.055 0.000 0.899 631 L HN 0.315 nan 8.230 nan 0.000 0.433 632 I N -0.152 120.459 120.570 0.069 0.000 2.315 632 I HA -0.236 3.959 4.170 0.041 0.000 0.248 632 I C 2.481 178.756 176.117 0.262 0.000 1.117 632 I CA 1.485 62.881 61.300 0.161 0.000 1.404 632 I CB -0.779 37.361 38.000 0.233 0.000 1.071 632 I HN 0.253 nan 8.210 nan 0.000 0.419 633 L N 0.662 121.998 121.223 0.187 0.000 2.042 633 L HA -0.193 4.172 4.340 0.041 0.000 0.210 633 L C 2.727 179.814 176.870 0.362 0.000 1.076 633 L CA 1.481 56.489 54.840 0.280 0.000 0.749 633 L CB -0.636 41.342 42.059 -0.135 0.000 0.893 633 L HN 0.182 nan 8.230 nan 0.000 0.432 634 A N -0.325 122.575 122.820 0.132 0.000 1.968 634 A HA -0.068 4.277 4.320 0.041 0.000 0.217 634 A C 2.510 180.162 177.584 0.113 0.000 1.169 634 A CA 1.382 53.529 52.037 0.184 0.000 0.638 634 A CB -0.563 18.482 19.000 0.074 0.000 0.812 634 A HN 0.391 nan 8.150 nan 0.000 0.446 635 A N -1.392 121.432 122.820 0.006 0.000 1.933 635 A HA -0.075 4.270 4.320 0.041 0.000 0.218 635 A C 1.979 179.387 177.584 -0.294 0.000 1.175 635 A CA 1.567 53.482 52.037 -0.203 0.000 0.628 635 A CB -0.633 18.113 19.000 -0.424 0.000 0.814 635 A HN 0.644 nan 8.150 nan 0.000 0.444 636 Y N -3.685 116.627 120.300 0.019 0.000 2.497 636 Y HA 0.168 4.742 4.550 0.041 0.000 0.265 636 Y C 0.102 175.710 175.900 -0.486 0.000 1.111 636 Y CA 0.112 58.077 58.100 -0.225 0.000 1.288 636 Y CB 0.404 38.682 38.460 -0.303 0.000 1.082 636 Y HN 0.321 nan 8.280 nan 0.000 0.536 637 Y N 0.605 121.055 120.300 0.252 0.000 2.495 637 Y HA 0.285 4.860 4.550 0.042 0.000 0.362 637 Y C -1.936 174.048 175.900 0.141 0.000 0.956 637 Y CA -2.883 55.327 58.100 0.184 0.000 1.127 637 Y CB 0.339 38.931 38.460 0.220 0.000 1.173 637 Y HN -0.047 nan 8.280 nan 0.000 0.639 638 P HA -0.179 nan 4.420 nan 0.000 0.218 638 P C 0.778 178.125 177.300 0.078 0.000 1.149 638 P CA 1.415 64.587 63.100 0.119 0.000 0.817 638 P CB 0.628 32.365 31.700 0.062 0.000 0.785 639 Q N 0.074 119.906 119.800 0.053 0.000 2.119 639 Q HA -0.137 4.228 4.340 0.041 0.000 0.201 639 Q C 2.478 178.445 176.000 -0.056 0.000 0.972 639 Q CA 1.474 57.283 55.803 0.010 0.000 0.847 639 Q CB -0.990 27.757 28.738 0.015 0.000 0.903 639 Q HN 0.403 nan 8.270 nan 0.000 0.433 640 Q N -0.874 118.851 119.800 -0.126 0.000 2.123 640 Q HA -0.044 4.321 4.340 0.041 0.000 0.199 640 Q C -0.520 175.087 176.000 -0.655 0.000 0.966 640 Q CA 0.764 56.284 55.803 -0.471 0.000 0.845 640 Q CB 0.345 28.639 28.738 -0.740 0.000 0.907 640 Q HN 0.297 nan 8.270 nan 0.000 0.439 641 F N 0.550 120.499 119.950 -0.002 0.000 2.564 641 F HA 0.347 4.898 4.527 0.040 0.000 0.361 641 F C -1.968 173.845 175.800 0.021 0.000 1.161 641 F CA -2.450 55.537 58.000 -0.021 0.000 1.198 641 F CB 1.713 40.685 39.000 -0.047 0.000 1.424 641 F HN 0.046 nan 8.300 nan 0.000 0.517 642 P HA -0.113 nan 4.420 nan 0.000 0.237 642 P C -0.377 177.016 177.300 0.155 0.000 1.178 642 P CA 0.986 64.161 63.100 0.125 0.000 0.766 642 P CB 0.317 32.061 31.700 0.073 0.000 0.876 643 Y N 0.782 121.129 120.300 0.079 0.000 2.406 643 Y HA 0.585 5.162 4.550 0.045 0.000 0.340 643 Y C -1.255 174.652 175.900 0.011 0.000 0.975 643 Y CA -1.257 56.869 58.100 0.043 0.000 1.056 643 Y CB 1.817 40.292 38.460 0.025 0.000 1.210 643 Y HN -0.105 nan 8.280 nan 0.000 0.448 644 A N 3.787 126.544 122.820 -0.105 0.000 2.455 644 A HA 0.925 5.270 4.320 0.041 0.000 0.300 644 A C -1.682 175.859 177.584 -0.072 0.000 1.040 644 A CA -0.231 51.783 52.037 -0.038 0.000 0.697 644 A CB 0.974 19.912 19.000 -0.104 0.000 1.265 644 A HN 1.150 nan 8.150 nan 0.000 0.407 645 A N 0.900 123.735 122.820 0.025 0.000 2.355 645 A HA 0.835 5.180 4.320 0.041 0.000 0.317 645 A C -0.187 177.395 177.584 -0.003 0.000 1.094 645 A CA -0.241 51.834 52.037 0.064 0.000 0.764 645 A CB 1.399 20.448 19.000 0.081 0.000 1.230 645 A HN 1.700 nan 8.150 nan 0.000 0.448 646 S N 2.347 118.050 115.700 0.005 0.000 2.596 646 S HA 0.606 5.101 4.470 0.041 0.000 0.318 646 S C -1.024 173.599 174.600 0.039 0.000 1.097 646 S CA -0.521 57.646 58.200 -0.055 0.000 1.080 646 S CB -0.045 63.053 63.200 -0.171 0.000 0.991 646 S HN 0.574 nan 8.310 nan 0.000 0.471 647 L N 4.374 125.605 121.223 0.012 0.000 2.277 647 L HA 0.440 4.805 4.340 0.041 0.000 0.284 647 L C 0.421 177.289 176.870 -0.002 0.000 1.028 647 L CA -0.719 54.212 54.840 0.153 0.000 0.835 647 L CB 1.084 43.181 42.059 0.063 0.000 1.215 647 L HN 0.889 nan 8.230 nan 0.000 0.425 648 S N 0.968 116.755 115.700 0.144 0.000 3.682 648 S HA -0.155 4.339 4.470 0.041 0.000 0.354 648 S C 0.712 175.162 174.600 -0.250 0.000 1.034 648 S CA 0.519 58.734 58.200 0.025 0.000 1.084 648 S CB -1.419 61.985 63.200 0.340 0.000 0.903 648 S HN 0.979 nan 8.310 nan 0.000 0.470 649 G N -0.483 108.141 108.800 -0.292 0.000 2.599 649 G HA2 0.558 4.543 3.960 0.041 0.000 0.264 649 G HA3 0.558 4.543 3.960 0.041 0.000 0.264 649 G C -0.474 174.053 174.900 -0.622 0.000 1.200 649 G CA -0.736 44.160 45.100 -0.340 0.000 0.896 649 G HN 0.270 nan 8.290 nan 0.000 0.536 650 F N 0.658 120.532 119.950 -0.127 0.000 2.303 650 F HA 0.314 4.866 4.527 0.041 0.000 0.368 650 F C 1.116 176.766 175.800 -0.249 0.000 1.105 650 F CA -0.441 57.381 58.000 -0.297 0.000 1.153 650 F CB 1.368 40.227 39.000 -0.235 0.000 1.362 650 F HN 0.121 nan 8.300 nan 0.000 0.511 651 L N 2.175 123.255 121.223 -0.238 0.000 2.611 651 L HA 0.168 4.533 4.340 0.041 0.000 0.229 651 L C 0.685 177.554 176.870 -0.002 0.000 1.137 651 L CA 0.311 55.077 54.840 -0.124 0.000 0.901 651 L CB -0.235 41.686 42.059 -0.229 0.000 1.098 651 L HN 0.487 nan 8.230 nan 0.000 0.456 652 N N 0.086 118.720 118.700 -0.110 0.000 2.687 652 N HA 0.142 4.907 4.740 0.041 0.000 0.275 652 N C -1.841 173.688 175.510 0.031 0.000 1.789 652 N CA -1.260 51.803 53.050 0.021 0.000 0.806 652 N CB 0.882 39.416 38.487 0.078 0.000 1.256 652 N HN -0.138 nan 8.380 nan 0.000 0.500 653 P HA -0.100 nan 4.420 nan 0.000 0.222 653 P C 0.877 178.481 177.300 0.506 0.000 1.147 653 P CA 1.004 64.301 63.100 0.328 0.000 0.790 653 P CB 0.254 32.181 31.700 0.379 0.000 0.780 654 S N -2.380 113.552 115.700 0.386 0.000 2.558 654 S HA 0.043 4.538 4.470 0.041 0.000 0.217 654 S C 0.913 175.646 174.600 0.221 0.000 0.975 654 S CA -0.209 58.190 58.200 0.332 0.000 0.912 654 S CB -0.389 62.977 63.200 0.275 0.000 0.776 654 S HN 0.003 nan 8.310 nan 0.000 0.526 655 E N 1.891 122.272 120.200 0.302 0.000 2.231 655 E HA 0.398 4.772 4.350 0.041 0.000 0.277 655 E C 0.555 177.341 176.600 0.310 0.000 0.999 655 E CA 0.176 56.743 56.400 0.278 0.000 0.827 655 E CB 1.637 31.511 29.700 0.289 0.000 1.101 655 E HN 0.230 nan 8.360 nan 0.000 0.393 656 S N 3.045 118.860 115.700 0.192 0.000 4.050 656 S HA -0.276 4.219 4.470 0.041 0.000 0.602 656 S C 0.877 175.620 174.600 0.239 0.000 2.030 656 S CA 1.686 59.999 58.200 0.188 0.000 4.208 656 S CB -1.155 62.105 63.200 0.100 0.000 0.290 656 S HN 0.698 nan 8.310 nan 0.000 0.615 657 W N 1.204 122.394 121.300 -0.184 0.000 3.077 657 W HA 0.308 4.993 4.660 0.041 0.000 0.245 657 W C 1.921 178.313 176.519 -0.212 0.000 1.316 657 W CA -0.523 56.683 57.345 -0.231 0.000 1.537 657 W CB -1.416 27.849 29.460 -0.324 0.000 1.131 657 W HN 0.530 nan 8.180 nan 0.000 0.695 658 W N 1.100 122.538 121.300 0.229 0.000 2.358 658 W HA -0.141 4.544 4.660 0.042 0.000 0.303 658 W C -0.259 176.339 176.519 0.131 0.000 1.208 658 W CA 0.892 58.352 57.345 0.192 0.000 1.274 658 W CB -1.797 27.795 29.460 0.220 0.000 1.138 658 W HN -0.156 nan 8.180 nan 0.000 0.515 659 P HA -0.147 nan 4.420 nan 0.000 0.217 659 P C 1.457 178.760 177.300 0.006 0.000 1.150 659 P CA 2.325 65.374 63.100 -0.085 0.000 0.832 659 P CB -0.220 31.064 31.700 -0.693 0.000 0.787 660 T N -0.312 114.232 114.554 -0.018 0.000 2.737 660 T HA -0.080 4.294 4.350 0.041 0.000 0.265 660 T C 1.731 176.455 174.700 0.040 0.000 1.038 660 T CA 1.105 63.183 62.100 -0.036 0.000 1.144 660 T CB -0.921 67.866 68.868 -0.135 0.000 0.866 660 T HN 0.053 nan 8.240 nan 0.000 0.434 661 L N 0.241 121.522 121.223 0.097 0.000 2.046 661 L HA -0.029 4.336 4.340 0.041 0.000 0.208 661 L C 2.488 179.463 176.870 0.177 0.000 1.077 661 L CA 1.227 56.147 54.840 0.135 0.000 0.747 661 L CB -0.627 41.514 42.059 0.136 0.000 0.896 661 L HN 0.255 nan 8.230 nan 0.000 0.432 662 I N -0.007 120.713 120.570 0.250 0.000 2.226 662 I HA -0.200 3.995 4.170 0.041 0.000 0.245 662 I C 2.643 178.859 176.117 0.164 0.000 1.100 662 I CA 1.361 62.790 61.300 0.216 0.000 1.374 662 I CB -0.763 37.393 38.000 0.260 0.000 1.057 662 I HN 0.268 nan 8.210 nan 0.000 0.413 663 G N 1.055 109.949 108.800 0.158 0.000 2.446 663 G HA2 -0.214 3.770 3.960 0.041 0.000 0.217 663 G HA3 -0.214 3.770 3.960 0.041 0.000 0.217 663 G C 1.697 176.657 174.900 0.100 0.000 1.168 663 G CA 0.604 45.777 45.100 0.121 0.000 0.771 663 G HN 0.264 nan 8.290 nan 0.000 0.551 664 L N 0.624 121.897 121.223 0.083 0.000 2.017 664 L HA -0.052 4.313 4.340 0.041 0.000 0.208 664 L C 3.437 180.359 176.870 0.087 0.000 1.073 664 L CA 1.078 55.960 54.840 0.069 0.000 0.745 664 L CB -0.444 41.647 42.059 0.052 0.000 0.894 664 L HN 0.306 nan 8.230 nan 0.000 0.432 665 A N -0.310 122.569 122.820 0.099 0.000 1.902 665 A HA -0.233 4.112 4.320 0.041 0.000 0.217 665 A C 2.297 179.954 177.584 0.122 0.000 1.181 665 A CA 1.811 53.905 52.037 0.096 0.000 0.623 665 A CB -0.488 18.555 19.000 0.071 0.000 0.818 665 A HN 0.352 nan 8.150 nan 0.000 0.443 666 M N -1.008 118.685 119.600 0.156 0.000 2.175 666 M HA -0.133 4.372 4.480 0.041 0.000 0.264 666 M C 2.070 178.507 176.300 0.228 0.000 1.063 666 M CA 1.698 57.125 55.300 0.211 0.000 1.119 666 M CB -0.356 32.385 32.600 0.236 0.000 1.377 666 M HN 0.544 nan 8.290 nan 0.000 0.415 667 N N 0.545 119.343 118.700 0.163 0.000 2.244 667 N HA -0.154 4.611 4.740 0.041 0.000 0.183 667 N C 1.032 176.608 175.510 0.111 0.000 1.016 667 N CA 1.281 54.408 53.050 0.129 0.000 0.866 667 N CB -0.005 38.533 38.487 0.085 0.000 0.980 667 N HN 0.203 nan 8.380 nan 0.000 0.430 668 D N -1.081 119.382 120.400 0.105 0.000 2.224 668 D HA -0.048 4.617 4.640 0.041 0.000 0.205 668 D C 0.219 176.583 176.300 0.106 0.000 0.965 668 D CA 0.708 54.761 54.000 0.089 0.000 0.852 668 D CB -0.271 40.576 40.800 0.078 0.000 0.947 668 D HN 0.081 nan 8.370 nan 0.000 0.494 669 S N -0.708 115.076 115.700 0.139 0.000 3.158 669 S HA 0.452 4.947 4.470 0.041 0.000 0.215 669 S C 0.922 175.678 174.600 0.259 0.000 1.359 669 S CA 0.198 58.489 58.200 0.152 0.000 0.974 669 S CB -0.519 62.747 63.200 0.110 0.000 1.336 669 S HN 0.348 nan 8.310 nan 0.000 0.488 670 G N 1.867 110.795 108.800 0.212 0.000 2.175 670 G HA2 -0.124 3.860 3.960 0.041 0.000 0.244 670 G HA3 -0.124 3.860 3.960 0.041 0.000 0.244 670 G C 1.030 175.950 174.900 0.034 0.000 0.982 670 G CA 0.143 45.378 45.100 0.225 0.000 0.641 670 G HN 1.949 nan 8.290 nan 0.000 0.527 671 G N -1.493 107.349 108.800 0.070 0.000 2.160 671 G HA2 -0.247 3.737 3.960 0.041 0.000 0.251 671 G HA3 -0.247 3.737 3.960 0.041 0.000 0.251 671 G C 0.316 175.167 174.900 -0.082 0.000 1.008 671 G CA 0.698 45.782 45.100 -0.027 0.000 0.724 671 G HN 1.305 nan 8.290 nan 0.000 0.514 672 Y N -0.020 120.339 120.300 0.098 0.000 2.326 672 Y HA 0.377 4.953 4.550 0.042 0.000 0.333 672 Y C 0.994 177.009 175.900 0.191 0.000 1.240 672 Y CA 0.052 58.259 58.100 0.178 0.000 1.365 672 Y CB 0.782 39.408 38.460 0.277 0.000 1.289 672 Y HN 0.235 nan 8.280 nan 0.000 0.548 673 N N 1.027 119.962 118.700 0.392 0.000 2.476 673 N HA 0.406 5.171 4.740 0.041 0.000 0.257 673 N C 0.265 175.829 175.510 0.091 0.000 0.970 673 N CA -0.038 53.143 53.050 0.218 0.000 0.938 673 N CB 0.862 39.453 38.487 0.174 0.000 1.144 673 N HN 0.824 nan 8.380 nan 0.000 0.500 674 A N 3.579 126.406 122.820 0.011 0.000 2.019 674 A HA -0.170 4.175 4.320 0.041 0.000 0.219 674 A C 1.725 179.250 177.584 -0.099 0.000 1.164 674 A CA 1.161 53.098 52.037 -0.168 0.000 0.644 674 A CB -0.246 18.790 19.000 0.059 0.000 0.805 674 A HN 0.764 nan 8.150 nan 0.000 0.449 675 N N 0.182 118.928 118.700 0.077 0.000 2.331 675 N HA -0.061 4.704 4.740 0.041 0.000 0.180 675 N C 1.667 177.240 175.510 0.105 0.000 1.019 675 N CA 1.294 54.437 53.050 0.155 0.000 0.881 675 N CB -0.261 38.321 38.487 0.158 0.000 0.972 675 N HN 0.424 nan 8.380 nan 0.000 0.435 676 S N 1.098 116.837 115.700 0.066 0.000 2.423 676 S HA -0.025 4.470 4.470 0.041 0.000 0.231 676 S C 1.838 176.465 174.600 0.044 0.000 1.014 676 S CA 0.591 58.895 58.200 0.174 0.000 0.965 676 S CB 0.073 63.485 63.200 0.353 0.000 0.785 676 S HN 0.353 nan 8.310 nan 0.000 0.495 677 M N -0.284 118.937 119.600 -0.631 0.000 2.095 677 M HA 0.004 4.509 4.480 0.041 0.000 0.257 677 M C 0.537 176.384 176.300 -0.755 0.000 1.089 677 M CA 1.480 55.915 55.300 -1.443 0.000 1.138 677 M CB 0.099 31.140 32.600 -2.597 0.000 1.303 677 M HN 0.337 nan 8.290 nan 0.000 0.422 678 W N 1.432 122.359 121.300 -0.621 0.000 2.991 678 W HA 0.507 5.191 4.660 0.041 0.000 0.391 678 W C 0.725 177.306 176.519 0.103 0.000 1.054 678 W CA 0.291 57.297 57.345 -0.564 0.000 1.856 678 W CB -0.968 27.690 29.460 -1.336 0.000 1.132 678 W HN 0.645 nan 8.180 nan 0.000 0.601 679 G N 1.232 110.331 108.800 0.498 0.000 2.741 679 G HA2 -0.238 3.747 3.960 0.041 0.000 0.222 679 G HA3 -0.238 3.747 3.960 0.041 0.000 0.222 679 G C -2.788 172.423 174.900 0.519 0.000 1.364 679 G CA -1.244 44.141 45.100 0.474 0.000 0.866 679 G HN -0.196 nan 8.290 nan 0.000 0.555 680 P HA 0.213 nan 4.420 nan 0.000 0.269 680 P C 1.306 178.703 177.300 0.161 0.000 1.217 680 P CA 0.706 63.917 63.100 0.185 0.000 0.783 680 P CB 0.647 32.403 31.700 0.093 0.000 0.898 681 S N -0.499 115.095 115.700 -0.176 0.000 2.440 681 S HA -0.142 4.353 4.470 0.041 0.000 0.238 681 S C 1.593 176.065 174.600 -0.213 0.000 1.010 681 S CA 1.496 59.326 58.200 -0.616 0.000 0.972 681 S CB -1.165 61.649 63.200 -0.644 0.000 0.774 681 S HN 0.358 nan 8.310 nan 0.000 0.501 682 S N 1.323 117.003 115.700 -0.033 0.000 2.522 682 S HA 0.073 4.568 4.470 0.041 0.000 0.227 682 S C 0.578 175.251 174.600 0.121 0.000 0.986 682 S CA -0.025 58.196 58.200 0.035 0.000 0.929 682 S CB -0.422 62.791 63.200 0.022 0.000 0.769 682 S HN 0.663 nan 8.310 nan 0.000 0.529 683 D N 1.571 122.106 120.400 0.224 0.000 2.414 683 D HA 0.049 4.714 4.640 0.041 0.000 0.242 683 D C -1.909 174.552 176.300 0.269 0.000 1.129 683 D CA -1.633 52.524 54.000 0.262 0.000 0.885 683 D CB 1.244 42.263 40.800 0.365 0.000 1.198 683 D HN -0.025 nan 8.370 nan 0.000 0.437 684 P HA -0.108 nan 4.420 nan 0.000 0.220 684 P C 0.831 178.174 177.300 0.071 0.000 1.144 684 P CA 1.088 64.263 63.100 0.124 0.000 0.800 684 P CB 0.118 31.875 31.700 0.094 0.000 0.772 685 A N -1.821 121.044 122.820 0.076 0.000 1.972 685 A HA -0.168 4.176 4.320 0.041 0.000 0.219 685 A C 1.907 179.180 177.584 -0.518 0.000 1.169 685 A CA 1.163 53.053 52.037 -0.244 0.000 0.635 685 A CB -1.665 17.183 19.000 -0.253 0.000 0.810 685 A HN 0.210 nan 8.150 nan 0.000 0.446 686 W N 0.105 121.276 121.300 -0.217 0.000 2.354 686 W HA -0.075 4.610 4.660 0.042 0.000 0.315 686 W C 2.362 178.725 176.519 -0.260 0.000 1.206 686 W CA 1.695 58.895 57.345 -0.242 0.000 1.290 686 W CB -0.133 29.329 29.460 0.004 0.000 1.152 686 W HN 0.180 nan 8.180 nan 0.000 0.489 687 K N -0.032 120.423 120.400 0.091 0.000 2.148 687 K HA -0.120 4.225 4.320 0.041 0.000 0.204 687 K C 2.203 178.787 176.600 -0.026 0.000 1.050 687 K CA 0.728 57.043 56.287 0.046 0.000 0.942 687 K CB -0.305 32.240 32.500 0.074 0.000 0.724 687 K HN -0.079 nan 8.250 nan 0.000 0.446 688 R N 1.565 122.011 120.500 -0.089 0.000 2.105 688 R HA -0.103 4.262 4.340 0.041 0.000 0.239 688 R C 0.683 176.946 176.300 -0.062 0.000 1.135 688 R CA 1.429 57.497 56.100 -0.054 0.000 0.967 688 R CB -0.195 30.003 30.300 -0.170 0.000 0.861 688 R HN 0.219 nan 8.270 nan 0.000 0.442 689 N N 1.312 119.782 118.700 -0.383 0.000 2.276 689 N HA -0.028 4.737 4.740 0.041 0.000 0.212 689 N C -0.723 174.625 175.510 -0.270 0.000 1.127 689 N CA 0.050 52.826 53.050 -0.455 0.000 0.834 689 N CB 0.319 38.035 38.487 -1.284 0.000 1.014 689 N HN 0.185 nan 8.380 nan 0.000 0.491 690 D N 1.045 121.380 120.400 -0.107 0.000 2.373 690 D HA 0.207 4.872 4.640 0.041 0.000 0.227 690 D C -1.782 174.568 176.300 0.083 0.000 1.091 690 D CA -2.040 51.970 54.000 0.016 0.000 0.840 690 D CB 2.252 43.088 40.800 0.060 0.000 1.060 690 D HN -0.066 nan 8.370 nan 0.000 0.502 691 P HA -0.162 nan 4.420 nan 0.000 0.216 691 P C 1.529 179.039 177.300 0.350 0.000 1.153 691 P CA 1.043 64.272 63.100 0.215 0.000 0.858 691 P CB 0.175 31.967 31.700 0.153 0.000 0.789 692 M N -0.661 119.135 119.600 0.327 0.000 2.080 692 M HA -0.134 4.371 4.480 0.041 0.000 0.260 692 M C 1.768 178.121 176.300 0.089 0.000 1.068 692 M CA 1.838 57.271 55.300 0.223 0.000 1.109 692 M CB -1.091 31.624 32.600 0.191 0.000 1.342 692 M HN -0.284 nan 8.290 nan 0.000 0.405 693 V N 0.099 120.067 119.914 0.090 0.000 2.490 693 V HA -0.215 3.929 4.120 0.041 0.000 0.250 693 V C 1.920 178.031 176.094 0.029 0.000 1.061 693 V CA 1.368 63.700 62.300 0.053 0.000 1.064 693 V CB -0.848 31.010 31.823 0.060 0.000 0.670 693 V HN 0.497 nan 8.190 nan 0.000 0.461 694 Q N -0.929 118.892 119.800 0.035 0.000 2.280 694 Q HA 0.273 4.638 4.340 0.041 0.000 0.202 694 Q C 1.871 177.866 176.000 -0.009 0.000 0.903 694 Q CA 0.246 56.034 55.803 -0.024 0.000 0.948 694 Q CB 0.033 28.708 28.738 -0.105 0.000 1.058 694 Q HN 0.584 nan 8.270 nan 0.000 0.493 695 I N 1.375 121.954 120.570 0.014 0.000 2.194 695 I HA -0.258 3.937 4.170 0.041 0.000 0.246 695 I C -0.739 175.380 176.117 0.003 0.000 1.093 695 I CA 1.291 62.597 61.300 0.010 0.000 1.355 695 I CB -1.097 36.837 38.000 -0.110 0.000 1.046 695 I HN 0.132 nan 8.210 nan 0.000 0.413 696 P HA -0.157 nan 4.420 nan 0.000 0.218 696 P C 1.389 178.668 177.300 -0.035 0.000 1.148 696 P CA 1.463 64.540 63.100 -0.039 0.000 0.822 696 P CB -0.061 31.616 31.700 -0.038 0.000 0.784 697 R N -0.871 119.596 120.500 -0.055 0.000 2.073 697 R HA -0.001 4.363 4.340 0.041 0.000 0.229 697 R C 2.310 178.589 176.300 -0.034 0.000 1.120 697 R CA 1.040 57.093 56.100 -0.079 0.000 0.967 697 R CB -1.004 29.177 30.300 -0.198 0.000 0.862 697 R HN 0.233 nan 8.270 nan 0.000 0.436 698 L N 0.268 121.498 121.223 0.012 0.000 2.083 698 L HA -0.170 4.195 4.340 0.041 0.000 0.209 698 L C 2.317 179.261 176.870 0.124 0.000 1.083 698 L CA 0.944 55.838 54.840 0.090 0.000 0.752 698 L CB -0.377 41.791 42.059 0.182 0.000 0.899 698 L HN 0.042 nan 8.230 nan 0.000 0.433 699 V N -0.141 119.822 119.914 0.082 0.000 2.323 699 V HA -0.211 3.933 4.120 0.041 0.000 0.244 699 V C 2.740 178.833 176.094 -0.003 0.000 1.041 699 V CA 1.671 63.978 62.300 0.012 0.000 1.025 699 V CB -0.754 31.015 31.823 -0.091 0.000 0.656 699 V HN 0.452 nan 8.190 nan 0.000 0.451 700 A N 0.688 123.502 122.820 -0.011 0.000 1.940 700 A HA -0.226 4.119 4.320 0.041 0.000 0.219 700 A C 1.901 179.485 177.584 -0.000 0.000 1.176 700 A CA 2.114 54.143 52.037 -0.013 0.000 0.631 700 A CB -0.610 18.379 19.000 -0.019 0.000 0.814 700 A HN 0.615 nan 8.150 nan 0.000 0.446 701 N N -0.453 118.252 118.700 0.009 0.000 2.467 701 N HA -0.073 4.692 4.740 0.041 0.000 0.184 701 N C 0.439 175.968 175.510 0.032 0.000 1.106 701 N CA 0.830 53.891 53.050 0.018 0.000 0.892 701 N CB -0.413 38.087 38.487 0.021 0.000 0.969 701 N HN 0.552 nan 8.380 nan 0.000 0.454 702 N N 0.388 119.112 118.700 0.040 0.000 2.721 702 N HA -0.166 4.599 4.740 0.041 0.000 0.249 702 N C -1.192 174.355 175.510 0.062 0.000 1.072 702 N CA 0.620 53.702 53.050 0.053 0.000 0.710 702 N CB -1.707 36.803 38.487 0.037 0.000 0.993 702 N HN 0.074 nan 8.380 nan 0.000 0.547 703 T N 1.060 115.654 114.554 0.067 0.000 2.934 703 T HA -0.049 4.326 4.350 0.041 0.000 0.306 703 T C 0.620 175.321 174.700 0.002 0.000 1.042 703 T CA -0.079 62.044 62.100 0.040 0.000 1.145 703 T CB 0.631 69.522 68.868 0.038 0.000 0.982 703 T HN 0.161 nan 8.240 nan 0.000 0.544 704 R N 3.585 124.040 120.500 -0.075 0.000 2.248 704 R HA 0.288 4.653 4.340 0.041 0.000 0.328 704 R C -0.201 175.841 176.300 -0.431 0.000 1.067 704 R CA -0.622 55.358 56.100 -0.200 0.000 0.924 704 R CB -0.640 29.548 30.300 -0.187 0.000 1.013 704 R HN 0.758 nan 8.270 nan 0.000 0.454 705 I N 0.905 121.266 120.570 -0.349 0.000 2.530 705 I HA 0.548 4.742 4.170 0.041 0.000 0.297 705 I C -0.783 175.095 176.117 -0.397 0.000 1.011 705 I CA -0.963 60.098 61.300 -0.398 0.000 1.107 705 I CB 2.348 40.141 38.000 -0.345 0.000 1.285 705 I HN 0.458 nan 8.210 nan 0.000 0.436 706 W N 7.320 128.316 121.300 -0.506 0.000 2.424 706 W HA 0.652 5.339 4.660 0.045 0.000 0.318 706 W C -2.237 174.071 176.519 -0.351 0.000 1.016 706 W CA -0.711 56.403 57.345 -0.386 0.000 1.268 706 W CB 1.780 31.156 29.460 -0.140 0.000 1.297 706 W HN 0.348 nan 8.180 nan 0.000 0.428 707 V N 8.253 127.861 119.914 -0.511 0.000 2.378 707 V HA 0.258 4.403 4.120 0.041 0.000 0.288 707 V C -0.922 175.037 176.094 -0.225 0.000 1.016 707 V CA -0.684 61.433 62.300 -0.304 0.000 0.840 707 V CB 1.326 32.932 31.823 -0.361 0.000 0.994 707 V HN 0.403 nan 8.190 nan 0.000 0.431 708 Y N 4.595 124.866 120.300 -0.047 0.000 2.468 708 Y HA 0.776 5.353 4.550 0.045 0.000 0.342 708 Y C -0.501 175.541 175.900 0.236 0.000 1.021 708 Y CA -0.684 57.449 58.100 0.055 0.000 1.079 708 Y CB 1.903 40.491 38.460 0.213 0.000 1.226 708 Y HN 0.741 nan 8.280 nan 0.000 0.460 709 C N 4.831 123.745 119.300 -0.645 0.000 2.931 709 C HA 0.754 5.239 4.460 0.041 0.000 0.370 709 C C 0.326 174.873 174.990 -0.738 0.000 1.071 709 C CA 0.023 58.671 59.018 -0.617 0.000 1.266 709 C CB 0.331 27.962 27.740 -0.180 0.000 1.691 709 C HN 1.217 nan 8.230 nan 0.000 0.511 710 G N 3.018 111.447 108.800 -0.617 0.000 2.563 710 G HA2 0.344 4.329 3.960 0.041 0.000 0.283 710 G HA3 0.344 4.329 3.960 0.041 0.000 0.283 710 G C 0.595 175.372 174.900 -0.204 0.000 1.309 710 G CA 0.214 45.134 45.100 -0.300 0.000 1.022 710 G HN 1.012 nan 8.290 nan 0.000 0.501 711 N N -1.871 116.738 118.700 -0.152 0.000 2.184 711 N HA 0.224 4.989 4.740 0.041 0.000 0.206 711 N C 1.255 176.700 175.510 -0.110 0.000 1.151 711 N CA 0.790 53.764 53.050 -0.127 0.000 0.878 711 N CB 0.804 39.236 38.487 -0.090 0.000 1.014 711 N HN 1.303 nan 8.380 nan 0.000 0.512 712 G N -0.699 108.028 108.800 -0.122 0.000 2.195 712 G HA2 -0.222 3.763 3.960 0.041 0.000 0.224 712 G HA3 -0.222 3.763 3.960 0.041 0.000 0.224 712 G C -0.248 174.609 174.900 -0.072 0.000 0.990 712 G CA 0.305 45.353 45.100 -0.086 0.000 0.639 712 G HN 0.416 nan 8.290 nan 0.000 0.514 713 T N 4.520 119.024 114.554 -0.084 0.000 2.738 713 T HA 0.560 4.935 4.350 0.041 0.000 0.298 713 T C -2.145 172.519 174.700 -0.061 0.000 0.962 713 T CA -0.804 61.268 62.100 -0.048 0.000 0.972 713 T CB 2.385 71.238 68.868 -0.025 0.000 0.928 713 T HN 0.210 nan 8.240 nan 0.000 0.474 714 P HA 0.202 nan 4.420 nan 0.000 0.272 714 P C -0.212 177.157 177.300 0.114 0.000 1.223 714 P CA -0.342 62.792 63.100 0.058 0.000 0.784 714 P CB 0.836 32.594 31.700 0.097 0.000 0.923 715 S N 0.338 116.179 115.700 0.236 0.000 2.776 715 S HA 0.305 4.800 4.470 0.041 0.000 0.306 715 S C 0.830 175.513 174.600 0.138 0.000 1.114 715 S CA -0.374 57.934 58.200 0.180 0.000 0.973 715 S CB 0.227 63.565 63.200 0.230 0.000 1.250 715 S HN 0.421 nan 8.310 nan 0.000 0.549 716 D N 0.194 120.644 120.400 0.083 0.000 2.378 716 D HA -0.060 4.605 4.640 0.041 0.000 0.222 716 D C 1.532 177.835 176.300 0.005 0.000 0.980 716 D CA 0.569 54.595 54.000 0.043 0.000 0.907 716 D CB -0.681 40.136 40.800 0.028 0.000 0.899 716 D HN 0.467 nan 8.370 nan 0.000 0.527 717 L N -0.537 120.671 121.223 -0.024 0.000 2.362 717 L HA 0.129 4.494 4.340 0.041 0.000 0.219 717 L C 1.610 178.373 176.870 -0.179 0.000 1.134 717 L CA 0.710 55.432 54.840 -0.196 0.000 0.807 717 L CB -0.691 41.052 42.059 -0.526 0.000 0.927 717 L HN 0.425 nan 8.230 nan 0.000 0.447 718 G N -1.094 107.700 108.800 -0.010 0.000 2.445 718 G HA2 0.009 3.994 3.960 0.041 0.000 0.212 718 G HA3 0.009 3.994 3.960 0.041 0.000 0.212 718 G C 0.475 175.460 174.900 0.142 0.000 1.217 718 G CA -0.463 44.658 45.100 0.036 0.000 1.002 718 G HN 0.593 nan 8.290 nan 0.000 0.574 719 G N -0.691 108.166 108.800 0.095 0.000 2.273 719 G HA2 0.025 4.010 3.960 0.041 0.000 0.280 719 G HA3 0.025 4.010 3.960 0.041 0.000 0.280 719 G C 0.154 175.123 174.900 0.115 0.000 1.047 719 G CA 1.471 46.646 45.100 0.124 0.000 0.869 719 G HN 1.736 nan 8.290 nan 0.000 0.502 720 D N 0.552 121.006 120.400 0.090 0.000 2.522 720 D HA 0.433 5.098 4.640 0.041 0.000 0.218 720 D C 0.488 176.825 176.300 0.062 0.000 1.149 720 D CA -0.283 53.761 54.000 0.073 0.000 0.981 720 D CB -0.547 40.291 40.800 0.064 0.000 1.041 720 D HN 0.748 nan 8.370 nan 0.000 0.518 721 N N 1.448 120.188 118.700 0.067 0.000 2.329 721 N HA 0.228 4.993 4.740 0.041 0.000 0.282 721 N C 0.702 176.257 175.510 0.075 0.000 1.198 721 N CA -0.791 52.298 53.050 0.065 0.000 0.790 721 N CB 0.943 39.471 38.487 0.069 0.000 1.579 721 N HN -0.197 nan 8.380 nan 0.000 0.475 722 I N -0.045 120.566 120.570 0.067 0.000 2.163 722 I HA -0.091 4.104 4.170 0.041 0.000 0.243 722 I C -0.802 175.388 176.117 0.122 0.000 1.085 722 I CA 1.200 62.547 61.300 0.079 0.000 1.347 722 I CB -2.211 35.813 38.000 0.041 0.000 1.044 722 I HN 0.568 nan 8.210 nan 0.000 0.408 723 P HA -0.085 nan 4.420 nan 0.000 0.217 723 P C 1.686 179.108 177.300 0.204 0.000 1.150 723 P CA 1.809 65.006 63.100 0.162 0.000 0.832 723 P CB 0.022 31.797 31.700 0.126 0.000 0.787 724 A N -0.170 122.747 122.820 0.161 0.000 1.930 724 A HA -0.183 4.162 4.320 0.041 0.000 0.217 724 A C 2.073 179.734 177.584 0.129 0.000 1.175 724 A CA 1.495 53.629 52.037 0.162 0.000 0.627 724 A CB -0.878 18.185 19.000 0.106 0.000 0.815 724 A HN 0.128 nan 8.150 nan 0.000 0.443 725 K N -1.522 118.945 120.400 0.112 0.000 2.025 725 K HA -0.080 4.265 4.320 0.041 0.000 0.207 725 K C 1.820 178.482 176.600 0.102 0.000 1.049 725 K CA 1.464 57.798 56.287 0.077 0.000 0.933 725 K CB -0.354 32.192 32.500 0.077 0.000 0.714 725 K HN 0.477 nan 8.250 nan 0.000 0.438 726 F N 2.175 122.140 119.950 0.024 0.000 2.075 726 F HA -0.180 4.372 4.527 0.041 0.000 0.297 726 F C 1.876 177.699 175.800 0.038 0.000 1.113 726 F CA 1.371 59.388 58.000 0.028 0.000 1.218 726 F CB -0.319 38.701 39.000 0.034 0.000 0.984 726 F HN -0.117 nan 8.300 nan 0.000 0.472 727 L N -0.104 121.152 121.223 0.056 0.000 2.079 727 L HA -0.211 4.153 4.340 0.041 0.000 0.210 727 L C 2.421 179.209 176.870 -0.137 0.000 1.081 727 L CA 1.704 56.493 54.840 -0.085 0.000 0.752 727 L CB -0.691 41.281 42.059 -0.146 0.000 0.896 727 L HN 0.175 nan 8.230 nan 0.000 0.433 728 E N 0.320 120.495 120.200 -0.043 0.000 2.047 728 E HA -0.142 4.232 4.350 0.041 0.000 0.191 728 E C 2.141 178.670 176.600 -0.119 0.000 0.987 728 E CA 1.364 57.755 56.400 -0.016 0.000 0.799 728 E CB -0.372 29.331 29.700 0.004 0.000 0.752 728 E HN 0.332 nan 8.360 nan 0.000 0.449 729 G N 0.423 109.134 108.800 -0.149 0.000 2.432 729 G HA2 -0.226 3.759 3.960 0.041 0.000 0.219 729 G HA3 -0.226 3.759 3.960 0.041 0.000 0.219 729 G C 1.490 176.263 174.900 -0.212 0.000 1.135 729 G CA 0.862 45.858 45.100 -0.173 0.000 0.767 729 G HN 0.307 nan 8.290 nan 0.000 0.550 730 L N 0.397 121.439 121.223 -0.301 0.000 2.027 730 L HA 0.087 4.452 4.340 0.041 0.000 0.206 730 L C 2.739 179.618 176.870 0.014 0.000 1.074 730 L CA 2.457 57.167 54.840 -0.216 0.000 0.745 730 L CB -0.810 41.046 42.059 -0.337 0.000 0.898 730 L HN 0.170 nan 8.230 nan 0.000 0.433 731 T N -1.223 113.320 114.554 -0.018 0.000 3.085 731 T HA -0.050 4.325 4.350 0.041 0.000 0.263 731 T C 1.765 176.357 174.700 -0.180 0.000 1.127 731 T CA 0.736 62.773 62.100 -0.106 0.000 1.103 731 T CB -0.251 68.308 68.868 -0.516 0.000 0.921 731 T HN 0.261 nan 8.240 nan 0.000 0.510 732 L N 1.674 122.782 121.223 -0.192 0.000 2.042 732 L HA -0.020 4.345 4.340 0.041 0.000 0.210 732 L C 2.387 179.092 176.870 -0.275 0.000 1.076 732 L CA 1.825 56.496 54.840 -0.282 0.000 0.749 732 L CB -0.488 41.405 42.059 -0.276 0.000 0.893 732 L HN 0.168 nan 8.230 nan 0.000 0.432 733 R N -1.241 119.162 120.500 -0.162 0.000 2.091 733 R HA -0.146 4.219 4.340 0.041 0.000 0.238 733 R C 2.018 178.275 176.300 -0.073 0.000 1.136 733 R CA 1.969 57.999 56.100 -0.116 0.000 0.959 733 R CB -1.120 29.148 30.300 -0.055 0.000 0.856 733 R HN 0.421 nan 8.270 nan 0.000 0.437 734 T N 0.933 115.477 114.554 -0.016 0.000 2.821 734 T HA -0.075 4.300 4.350 0.041 0.000 0.267 734 T C 1.542 176.240 174.700 -0.004 0.000 1.046 734 T CA 1.084 63.195 62.100 0.018 0.000 1.139 734 T CB -0.238 68.611 68.868 -0.032 0.000 0.871 734 T HN 0.317 nan 8.240 nan 0.000 0.454 735 N N 1.112 119.751 118.700 -0.102 0.000 2.120 735 N HA -0.096 4.669 4.740 0.041 0.000 0.188 735 N C 2.107 177.613 175.510 -0.006 0.000 1.024 735 N CA 1.077 54.104 53.050 -0.038 0.000 0.852 735 N CB -0.114 38.296 38.487 -0.128 0.000 1.003 735 N HN 0.542 nan 8.380 nan 0.000 0.424 736 Q N 0.012 119.636 119.800 -0.294 0.000 2.084 736 Q HA -0.064 4.301 4.340 0.041 0.000 0.202 736 Q C 1.912 177.885 176.000 -0.046 0.000 0.978 736 Q CA 1.422 57.078 55.803 -0.245 0.000 0.844 736 Q CB -0.102 28.447 28.738 -0.314 0.000 0.898 736 Q HN 0.313 nan 8.270 nan 0.000 0.426 737 T N 0.699 115.244 114.554 -0.015 0.000 2.788 737 T HA -0.160 4.215 4.350 0.041 0.000 0.268 737 T C 1.319 176.053 174.700 0.057 0.000 1.044 737 T CA 1.056 63.165 62.100 0.016 0.000 1.139 737 T CB -0.344 68.545 68.868 0.036 0.000 0.867 737 T HN 0.274 nan 8.240 nan 0.000 0.454 738 F N 2.060 122.010 119.950 -0.001 0.000 2.102 738 F HA -0.070 4.483 4.527 0.042 0.000 0.298 738 F C 2.593 178.409 175.800 0.027 0.000 1.105 738 F CA 1.385 59.413 58.000 0.047 0.000 1.239 738 F CB -0.138 38.914 39.000 0.086 0.000 0.991 738 F HN -0.097 nan 8.300 nan 0.000 0.474 739 R N 0.426 121.018 120.500 0.152 0.000 2.083 739 R HA -0.190 4.175 4.340 0.041 0.000 0.237 739 R C 1.878 177.996 176.300 -0.303 0.000 1.137 739 R CA 2.240 58.102 56.100 -0.398 0.000 0.951 739 R CB -0.631 29.395 30.300 -0.456 0.000 0.851 739 R HN 0.267 nan 8.270 nan 0.000 0.434 740 D N -0.419 119.885 120.400 -0.159 0.000 2.117 740 D HA -0.123 4.542 4.640 0.041 0.000 0.197 740 D C 1.801 178.024 176.300 -0.128 0.000 0.987 740 D CA 1.862 55.785 54.000 -0.128 0.000 0.829 740 D CB -0.491 40.258 40.800 -0.084 0.000 0.961 740 D HN 0.299 nan 8.370 nan 0.000 0.460 741 T N -0.032 114.437 114.554 -0.141 0.000 2.821 741 T HA -0.166 4.209 4.350 0.041 0.000 0.267 741 T C 1.771 176.366 174.700 -0.175 0.000 1.046 741 T CA 0.706 62.714 62.100 -0.154 0.000 1.139 741 T CB -0.402 68.366 68.868 -0.168 0.000 0.871 741 T HN 0.184 nan 8.240 nan 0.000 0.454 742 Y N 2.274 122.351 120.300 -0.371 0.000 2.145 742 Y HA -0.026 4.549 4.550 0.042 0.000 0.286 742 Y C 2.551 178.352 175.900 -0.165 0.000 1.145 742 Y CA 0.964 58.889 58.100 -0.291 0.000 1.148 742 Y CB -0.809 37.510 38.460 -0.234 0.000 0.981 742 Y HN 0.170 nan 8.280 nan 0.000 0.507 743 A N 0.573 123.305 122.820 -0.147 0.000 1.902 743 A HA -0.138 4.207 4.320 0.041 0.000 0.217 743 A C 2.417 179.890 177.584 -0.184 0.000 1.181 743 A CA 2.050 53.978 52.037 -0.182 0.000 0.623 743 A CB -1.559 17.370 19.000 -0.118 0.000 0.818 743 A HN 0.621 nan 8.150 nan 0.000 0.443 744 A N -0.427 122.302 122.820 -0.151 0.000 2.019 744 A HA -0.123 4.221 4.320 0.041 0.000 0.219 744 A C 1.382 178.885 177.584 -0.136 0.000 1.164 744 A CA 1.768 53.731 52.037 -0.123 0.000 0.644 744 A CB -0.412 18.529 19.000 -0.099 0.000 0.805 744 A HN 0.416 nan 8.150 nan 0.000 0.449 745 D N -1.419 118.875 120.400 -0.177 0.000 2.328 745 D HA 0.320 4.985 4.640 0.041 0.000 0.221 745 D C 1.259 177.435 176.300 -0.207 0.000 1.072 745 D CA 1.021 54.919 54.000 -0.171 0.000 0.850 745 D CB 0.102 40.803 40.800 -0.165 0.000 0.922 745 D HN 0.556 nan 8.370 nan 0.000 0.516 746 G N 0.037 108.694 108.800 -0.239 0.000 2.157 746 G HA2 -0.184 3.801 3.960 0.041 0.000 0.239 746 G HA3 -0.184 3.801 3.960 0.041 0.000 0.239 746 G C 0.762 175.458 174.900 -0.340 0.000 0.982 746 G CA -0.187 44.777 45.100 -0.227 0.000 0.650 746 G HN 0.570 nan 8.290 nan 0.000 0.527 747 G N 0.119 108.524 108.800 -0.658 0.000 2.340 747 G HA2 0.509 4.493 3.960 0.041 0.000 0.245 747 G HA3 0.509 4.493 3.960 0.041 0.000 0.245 747 G C 0.786 175.361 174.900 -0.541 0.000 1.294 747 G CA 0.360 44.751 45.100 -1.182 0.000 0.896 747 G HN 1.284 nan 8.290 nan 0.000 0.522 748 R N 0.560 120.968 120.500 -0.153 0.000 2.544 748 R HA 0.210 4.574 4.340 0.041 0.000 0.426 748 R C 0.074 176.463 176.300 0.147 0.000 0.943 748 R CA -0.591 55.531 56.100 0.036 0.000 1.162 748 R CB 0.255 30.547 30.300 -0.012 0.000 1.588 748 R HN 0.358 nan 8.270 nan 0.000 0.563 749 N N 0.864 119.732 118.700 0.280 0.000 2.571 749 N HA 0.240 5.005 4.740 0.041 0.000 0.298 749 N C -1.146 174.449 175.510 0.143 0.000 1.671 749 N CA -0.065 53.099 53.050 0.189 0.000 0.900 749 N CB 1.446 40.014 38.487 0.136 0.000 1.365 749 N HN 0.455 nan 8.380 nan 0.000 0.493 750 G N -0.766 108.148 108.800 0.189 0.000 2.498 750 G HA2 0.587 4.572 3.960 0.041 0.000 0.312 750 G HA3 0.587 4.572 3.960 0.041 0.000 0.312 750 G C -1.262 173.483 174.900 -0.258 0.000 1.230 750 G CA -0.367 44.631 45.100 -0.171 0.000 0.968 750 G HN 0.016 nan 8.290 nan 0.000 0.481 751 V N 0.997 120.548 119.914 -0.605 0.000 2.409 751 V HA 0.499 4.644 4.120 0.041 0.000 0.291 751 V C -1.176 174.277 176.094 -1.068 0.000 1.020 751 V CA -0.550 61.366 62.300 -0.640 0.000 0.848 751 V CB 1.018 32.417 31.823 -0.706 0.000 0.990 751 V HN 0.553 nan 8.190 nan 0.000 0.430 752 F N 3.086 122.721 119.950 -0.526 0.000 2.403 752 F HA 0.481 5.034 4.527 0.043 0.000 0.355 752 F C 0.514 175.805 175.800 -0.849 0.000 1.119 752 F CA -0.478 57.082 58.000 -0.734 0.000 1.007 752 F CB 1.268 39.916 39.000 -0.588 0.000 1.194 752 F HN 0.429 nan 8.300 nan 0.000 0.443 753 N N 4.688 122.913 118.700 -0.791 0.000 2.511 753 N HA 0.397 5.162 4.740 0.041 0.000 0.249 753 N C -1.357 173.956 175.510 -0.328 0.000 0.971 753 N CA -0.420 52.373 53.050 -0.428 0.000 0.938 753 N CB 0.848 39.245 38.487 -0.150 0.000 1.131 753 N HN 0.473 nan 8.380 nan 0.000 0.505 754 F N 2.688 122.632 119.950 -0.010 0.000 2.523 754 F HA 0.319 4.871 4.527 0.042 0.000 0.322 754 F C -1.765 174.016 175.800 -0.031 0.000 1.361 754 F CA -1.725 56.230 58.000 -0.076 0.000 1.151 754 F CB 0.800 39.760 39.000 -0.066 0.000 1.391 754 F HN 0.218 nan 8.300 nan 0.000 0.566 755 P HA 0.132 nan 4.420 nan 0.000 0.274 755 P C -2.463 174.887 177.300 0.084 0.000 1.237 755 P CA -1.394 61.785 63.100 0.131 0.000 0.793 755 P CB 0.670 32.475 31.700 0.176 0.000 0.977 756 P HA 0.073 nan 4.420 nan 0.000 0.226 756 P C -0.622 176.688 177.300 0.017 0.000 1.758 756 P CA 0.151 63.268 63.100 0.027 0.000 0.896 756 P CB -0.407 31.309 31.700 0.027 0.000 1.784 757 N N -1.207 117.497 118.700 0.008 0.000 3.261 757 N HA 0.472 5.237 4.740 0.041 0.000 0.248 757 N C -0.994 174.438 175.510 -0.130 0.000 1.498 757 N CA -0.670 52.362 53.050 -0.030 0.000 0.884 757 N CB 1.242 39.755 38.487 0.044 0.000 1.428 757 N HN 0.078 nan 8.380 nan 0.000 0.517 758 G N -0.113 108.452 108.800 -0.392 0.000 3.069 758 G HA2 0.201 4.186 3.960 0.041 0.000 0.686 758 G HA3 0.201 4.186 3.960 0.041 0.000 0.686 758 G C -0.589 173.874 174.900 -0.729 0.000 1.161 758 G CA -0.292 44.222 45.100 -0.977 0.000 0.804 758 G HN 1.116 nan 8.290 nan 0.000 0.608 759 T N -0.988 112.987 114.554 -0.965 0.000 2.927 759 T HA 0.643 5.018 4.350 0.041 0.000 0.286 759 T C 0.231 174.786 174.700 -0.241 0.000 1.040 759 T CA -0.559 61.339 62.100 -0.336 0.000 1.010 759 T CB 1.946 70.734 68.868 -0.134 0.000 1.177 759 T HN 1.041 nan 8.240 nan 0.000 0.546 760 H N 1.282 120.254 119.070 -0.163 0.000 3.195 760 H HA 0.506 5.088 4.556 0.043 0.000 0.241 760 H C -0.046 174.990 175.328 -0.486 0.000 1.823 760 H CA 0.442 56.420 56.048 -0.118 0.000 1.466 760 H CB -0.785 29.071 29.762 0.157 0.000 1.819 760 H HN 0.800 nan 8.280 nan 0.000 0.575 761 S N 0.391 115.395 115.700 -1.161 0.000 2.570 761 S HA 0.077 4.572 4.470 0.041 0.000 0.270 761 S C 0.387 174.170 174.600 -1.362 0.000 1.149 761 S CA -1.146 56.434 58.200 -1.033 0.000 0.837 761 S CB 0.201 63.255 63.200 -0.244 0.000 1.124 761 S HN 0.509 nan 8.310 nan 0.000 0.465 762 W N 0.782 121.711 121.300 -0.617 0.000 2.350 762 W HA 0.093 4.778 4.660 0.041 0.000 0.289 762 W C -1.306 175.045 176.519 -0.280 0.000 1.215 762 W CA 1.702 58.871 57.345 -0.293 0.000 1.236 762 W CB -1.743 27.652 29.460 -0.109 0.000 1.130 762 W HN 0.588 nan 8.180 nan 0.000 0.541 763 P HA -0.201 nan 4.420 nan 0.000 0.218 763 P C 0.845 177.905 177.300 -0.400 0.000 1.149 763 P CA 1.706 64.627 63.100 -0.298 0.000 0.817 763 P CB -0.236 31.176 31.700 -0.481 0.000 0.785 764 Y N -2.722 117.439 120.300 -0.232 0.000 2.286 764 Y HA -0.093 4.484 4.550 0.045 0.000 0.293 764 Y C 2.314 178.110 175.900 -0.173 0.000 1.124 764 Y CA 0.523 58.493 58.100 -0.217 0.000 1.178 764 Y CB -1.056 37.267 38.460 -0.229 0.000 1.010 764 Y HN -0.036 nan 8.280 nan 0.000 0.536 765 W N 0.757 122.055 121.300 -0.002 0.000 2.363 765 W HA -0.170 4.512 4.660 0.038 0.000 0.296 765 W C 2.277 178.901 176.519 0.174 0.000 1.212 765 W CA 1.031 58.355 57.345 -0.036 0.000 1.260 765 W CB -1.263 28.008 29.460 -0.315 0.000 1.131 765 W HN 0.245 nan 8.180 nan 0.000 0.530 766 N N 0.798 119.725 118.700 0.378 0.000 2.142 766 N HA -0.191 4.574 4.740 0.041 0.000 0.186 766 N C 1.732 177.361 175.510 0.200 0.000 1.023 766 N CA 1.302 54.579 53.050 0.378 0.000 0.852 766 N CB -0.265 38.378 38.487 0.259 0.000 0.998 766 N HN 0.029 nan 8.380 nan 0.000 0.424 767 E N 0.850 121.105 120.200 0.092 0.000 2.118 767 E HA -0.197 4.177 4.350 0.041 0.000 0.195 767 E C 1.652 178.293 176.600 0.069 0.000 0.992 767 E CA 1.193 57.626 56.400 0.054 0.000 0.804 767 E CB 0.010 29.718 29.700 0.013 0.000 0.741 767 E HN 0.449 nan 8.360 nan 0.000 0.458 768 Q N 0.172 120.003 119.800 0.051 0.000 2.123 768 Q HA -0.102 4.263 4.340 0.041 0.000 0.199 768 Q C 2.369 178.375 176.000 0.010 0.000 0.966 768 Q CA 0.584 56.433 55.803 0.076 0.000 0.845 768 Q CB -0.430 28.312 28.738 0.008 0.000 0.907 768 Q HN 0.268 nan 8.270 nan 0.000 0.439 769 L N 0.280 121.545 121.223 0.071 0.000 2.046 769 L HA -0.139 4.226 4.340 0.041 0.000 0.208 769 L C 2.175 179.065 176.870 0.034 0.000 1.077 769 L CA 1.367 56.187 54.840 -0.032 0.000 0.747 769 L CB -0.572 41.468 42.059 -0.030 0.000 0.896 769 L HN -0.068 nan 8.230 nan 0.000 0.432 770 V N -0.004 119.955 119.914 0.075 0.000 2.358 770 V HA -0.263 3.882 4.120 0.041 0.000 0.246 770 V C 2.795 178.870 176.094 -0.032 0.000 1.047 770 V CA 1.553 63.873 62.300 0.033 0.000 1.035 770 V CB -1.313 30.535 31.823 0.041 0.000 0.658 770 V HN 0.609 nan 8.190 nan 0.000 0.452 771 A N 0.868 123.693 122.820 0.008 0.000 1.940 771 A HA -0.243 4.101 4.320 0.041 0.000 0.219 771 A C 2.218 179.755 177.584 -0.078 0.000 1.176 771 A CA 2.296 54.373 52.037 0.067 0.000 0.631 771 A CB -0.518 18.645 19.000 0.271 0.000 0.814 771 A HN 0.705 nan 8.150 nan 0.000 0.446 772 M N -1.595 117.720 119.600 -0.475 0.000 2.595 772 M HA 0.175 4.680 4.480 0.041 0.000 0.248 772 M C 1.623 177.683 176.300 -0.401 0.000 1.119 772 M CA 1.618 56.379 55.300 -0.898 0.000 1.079 772 M CB -0.254 31.400 32.600 -1.577 0.000 1.472 772 M HN 0.261 nan 8.290 nan 0.000 0.501 773 K N 1.691 121.937 120.400 -0.255 0.000 2.020 773 K HA -0.148 4.197 4.320 0.041 0.000 0.212 773 K C 2.050 178.518 176.600 -0.221 0.000 1.050 773 K CA 2.042 58.152 56.287 -0.296 0.000 0.929 773 K CB -0.273 31.892 32.500 -0.557 0.000 0.714 773 K HN 0.485 nan 8.250 nan 0.000 0.443 774 A N 0.849 123.581 122.820 -0.146 0.000 1.972 774 A HA -0.207 4.138 4.320 0.041 0.000 0.219 774 A C 1.785 179.371 177.584 0.002 0.000 1.169 774 A CA 2.095 54.093 52.037 -0.065 0.000 0.635 774 A CB -0.686 18.297 19.000 -0.029 0.000 0.810 774 A HN 0.563 nan 8.150 nan 0.000 0.446 775 D N -0.182 120.228 120.400 0.017 0.000 2.097 775 D HA -0.110 4.554 4.640 0.041 0.000 0.195 775 D C 1.758 178.104 176.300 0.077 0.000 0.989 775 D CA 1.387 55.471 54.000 0.140 0.000 0.827 775 D CB -0.167 40.804 40.800 0.285 0.000 0.966 775 D HN 0.477 nan 8.370 nan 0.000 0.456 776 I N 0.164 120.606 120.570 -0.214 0.000 2.226 776 I HA -0.267 3.928 4.170 0.041 0.000 0.245 776 I C 2.421 178.440 176.117 -0.163 0.000 1.100 776 I CA 0.990 62.025 61.300 -0.442 0.000 1.374 776 I CB -0.320 37.347 38.000 -0.555 0.000 1.057 776 I HN 0.124 nan 8.210 nan 0.000 0.413 777 Q N -0.322 119.422 119.800 -0.094 0.000 2.096 777 Q HA -0.284 4.081 4.340 0.041 0.000 0.204 777 Q C 2.278 178.283 176.000 0.009 0.000 0.982 777 Q CA 1.782 57.559 55.803 -0.043 0.000 0.850 777 Q CB -0.366 28.342 28.738 -0.049 0.000 0.901 777 Q HN 0.593 nan 8.270 nan 0.000 0.422 778 H N -0.029 119.026 119.070 -0.025 0.000 2.357 778 H HA -0.071 4.509 4.556 0.040 0.000 0.301 778 H C 1.907 177.249 175.328 0.023 0.000 1.082 778 H CA 1.460 57.513 56.048 0.008 0.000 1.342 778 H CB 0.278 30.059 29.762 0.031 0.000 1.389 778 H HN 0.083 nan 8.280 nan 0.000 0.511 779 V N 1.368 121.304 119.914 0.037 0.000 2.379 779 V HA -0.209 3.936 4.120 0.041 0.000 0.245 779 V C 2.911 178.963 176.094 -0.069 0.000 1.044 779 V CA 1.344 63.654 62.300 0.016 0.000 1.036 779 V CB -0.409 31.570 31.823 0.261 0.000 0.664 779 V HN 0.326 nan 8.190 nan 0.000 0.453 780 L N -0.403 120.771 121.223 -0.081 0.000 2.209 780 L HA 0.037 4.402 4.340 0.041 0.000 0.207 780 L C 1.722 178.499 176.870 -0.155 0.000 1.094 780 L CA 1.451 56.194 54.840 -0.161 0.000 0.790 780 L CB -0.412 41.563 42.059 -0.140 0.000 0.932 780 L HN 0.405 nan 8.230 nan 0.000 0.447 781 N N -1.061 117.594 118.700 -0.074 0.000 2.197 781 N HA 0.186 4.951 4.740 0.041 0.000 0.201 781 N C 0.472 175.951 175.510 -0.051 0.000 1.148 781 N CA 0.097 53.138 53.050 -0.016 0.000 0.883 781 N CB 1.179 39.677 38.487 0.019 0.000 1.012 781 N HN 0.226 nan 8.380 nan 0.000 0.507 782 G N 0.000 108.724 108.800 -0.127 0.000 5.446 782 G HA2 0.000 3.985 3.960 0.041 0.000 0.244 782 G HA3 0.000 3.985 3.960 0.041 0.000 0.244 782 G CA 0.000 45.007 45.100 -0.155 0.000 0.502 782 G HN 0.000 nan 8.290 nan 0.000 0.925