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 2a2n_1_C DATA FIRST_RESID 482 DATA SEQUENCE TQAEGPKRVS DSAIIHTSMG DIHTKLFPVE CPKTVENFCV HSRNGYYNGH DATA SEQUENCE TFHRIIKGFM IQTGDPTGTG MGGESIWGGE FEDEFHSTLR HDRPYTLSMA DATA SEQUENCE NAGSNTNGSQ FFITVVPTPW LDNKHTVFGR VTKGMEVVQR ISNVKVNPKT DATA SEQUENCE DKPYEDVSII NITVK 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 482 T HA 0.000 nan 4.350 nan 0.000 0.228 482 T C 0.000 174.703 174.700 0.005 0.000 1.109 482 T CA 0.000 62.104 62.100 0.006 0.000 1.349 482 T CB 0.000 68.872 68.868 0.007 0.000 0.612 483 Q N 1.342 121.145 119.800 0.005 0.000 2.083 483 Q HA 0.273 4.614 4.340 0.001 0.000 0.198 483 Q C 1.146 177.148 176.000 0.003 0.000 0.969 483 Q CA 1.310 57.116 55.803 0.004 0.000 0.838 483 Q CB -0.132 28.609 28.738 0.005 0.000 0.900 483 Q HN 0.986 nan 8.270 nan 0.000 0.436 484 A N 0.827 123.648 122.820 0.002 0.000 2.286 484 A HA 0.242 4.563 4.320 0.001 0.000 0.286 484 A C -0.625 176.959 177.584 0.001 0.000 1.097 484 A CA -0.445 51.593 52.037 0.001 0.000 0.821 484 A CB 0.519 19.518 19.000 -0.001 0.000 1.076 484 A HN 0.340 nan 8.150 nan 0.000 0.490 485 E N -0.536 119.664 120.200 -0.000 0.000 2.366 485 E HA 0.489 4.840 4.350 0.001 0.000 0.266 485 E C 0.200 176.799 176.600 -0.001 0.000 1.051 485 E CA 0.648 57.047 56.400 -0.000 0.000 0.884 485 E CB 1.050 30.749 29.700 -0.001 0.000 1.006 485 E HN 1.059 nan 8.360 nan 0.000 0.417 486 G N 2.629 111.428 108.800 -0.001 0.000 2.343 486 G HA2 0.069 4.030 3.960 0.001 0.000 0.298 486 G HA3 0.069 4.030 3.960 0.001 0.000 0.298 486 G C -2.954 171.945 174.900 -0.001 0.000 1.644 486 G CA -1.085 44.014 45.100 -0.001 0.000 0.958 486 G HN 0.367 nan 8.290 nan 0.000 0.702 487 P HA 0.514 nan 4.420 nan 0.000 0.274 487 P C -0.585 176.713 177.300 -0.004 0.000 1.237 487 P CA -0.040 63.057 63.100 -0.004 0.000 0.793 487 P CB 1.443 33.139 31.700 -0.006 0.000 0.977 488 K N 0.678 121.075 120.400 -0.004 0.000 2.340 488 K HA 0.445 4.766 4.320 0.001 0.000 0.244 488 K C 1.028 177.622 176.600 -0.011 0.000 0.973 488 K CA -0.679 55.606 56.287 -0.004 0.000 0.828 488 K CB 2.180 34.681 32.500 0.002 0.000 1.226 488 K HN 0.218 nan 8.250 nan 0.000 0.437 489 R N 0.236 120.726 120.500 -0.015 0.000 2.404 489 R HA 0.123 4.464 4.340 0.001 0.000 0.237 489 R C 0.414 176.700 176.300 -0.025 0.000 0.907 489 R CA -0.001 56.080 56.100 -0.032 0.000 1.063 489 R CB 0.584 30.851 30.300 -0.056 0.000 1.134 489 R HN 0.457 nan 8.270 nan 0.000 0.529 490 V N -1.334 118.577 119.914 -0.005 0.000 3.214 490 V HA 0.519 4.640 4.120 0.001 0.000 0.306 490 V C 0.165 176.269 176.094 0.017 0.000 1.078 490 V CA -0.558 61.751 62.300 0.014 0.000 1.077 490 V CB 1.697 33.536 31.823 0.026 0.000 1.121 490 V HN 0.025 nan 8.190 nan 0.000 0.468 491 S N -0.238 115.480 115.700 0.031 0.000 2.607 491 S HA 0.495 4.965 4.470 0.001 0.000 0.273 491 S C -0.302 174.309 174.600 0.019 0.000 1.148 491 S CA 0.021 58.234 58.200 0.023 0.000 0.833 491 S CB 2.016 65.229 63.200 0.022 0.000 1.130 491 S HN 1.078 nan 8.310 nan 0.000 0.470 492 D N 0.797 121.199 120.400 0.003 0.000 2.369 492 D HA 0.236 4.877 4.640 0.001 0.000 0.211 492 D C 0.415 176.683 176.300 -0.054 0.000 1.077 492 D CA 0.178 54.166 54.000 -0.020 0.000 0.842 492 D CB 0.056 40.855 40.800 -0.003 0.000 0.947 492 D HN 0.496 nan 8.370 nan 0.000 0.509 493 S N -1.499 114.183 115.700 -0.030 0.000 2.570 493 S HA 0.817 5.288 4.470 0.001 0.000 0.270 493 S C -1.278 173.317 174.600 -0.009 0.000 1.149 493 S CA -0.518 57.658 58.200 -0.040 0.000 0.837 493 S CB 1.974 65.156 63.200 -0.030 0.000 1.124 493 S HN 0.517 nan 8.310 nan 0.000 0.465 494 A N 1.016 123.823 122.820 -0.022 0.000 2.609 494 A HA 0.814 5.135 4.320 0.001 0.000 0.291 494 A C -1.593 175.921 177.584 -0.116 0.000 1.096 494 A CA -0.851 51.178 52.037 -0.014 0.000 0.684 494 A CB 1.074 20.157 19.000 0.139 0.000 1.282 494 A HN 0.942 nan 8.150 nan 0.000 0.412 495 I N 1.488 121.931 120.570 -0.213 0.000 2.418 495 I HA 0.345 4.515 4.170 0.001 0.000 0.287 495 I C -0.872 174.972 176.117 -0.455 0.000 1.008 495 I CA -0.293 60.739 61.300 -0.448 0.000 1.104 495 I CB 1.644 39.230 38.000 -0.691 0.000 1.264 495 I HN 0.471 nan 8.210 nan 0.000 0.438 496 I N 5.696 126.097 120.570 -0.281 0.000 2.291 496 I HA 0.153 4.324 4.170 0.001 0.000 0.292 496 I C 0.040 176.058 176.117 -0.164 0.000 1.064 496 I CA -0.431 60.799 61.300 -0.117 0.000 1.269 496 I CB -0.014 38.046 38.000 0.100 0.000 1.418 496 I HN 0.430 nan 8.210 nan 0.000 0.485 497 H N 5.198 124.299 119.070 0.051 0.000 2.864 497 H HA 0.201 4.758 4.556 0.001 0.000 0.281 497 H C 0.491 175.881 175.328 0.103 0.000 1.093 497 H CA -0.154 55.926 56.048 0.053 0.000 1.453 497 H CB 0.660 30.437 29.762 0.025 0.000 1.462 497 H HN 0.554 nan 8.280 nan 0.000 0.480 498 T N -0.981 113.697 114.554 0.207 0.000 2.948 498 T HA 0.161 4.512 4.350 0.001 0.000 0.285 498 T C 1.479 176.275 174.700 0.160 0.000 1.019 498 T CA -0.470 61.763 62.100 0.222 0.000 1.013 498 T CB 1.380 70.395 68.868 0.246 0.000 1.117 498 T HN 0.431 nan 8.240 nan 0.000 0.533 499 S N 0.533 116.325 115.700 0.152 0.000 2.547 499 S HA -0.006 4.465 4.470 0.001 0.000 0.235 499 S C 1.309 175.953 174.600 0.073 0.000 0.980 499 S CA 0.431 58.694 58.200 0.104 0.000 0.941 499 S CB -0.727 62.536 63.200 0.105 0.000 0.763 499 S HN 0.715 nan 8.310 nan 0.000 0.532 500 M N 1.018 120.655 119.600 0.062 0.000 2.412 500 M HA 0.395 4.875 4.480 0.001 0.000 0.315 500 M C 0.691 177.008 176.300 0.029 0.000 1.092 500 M CA 0.200 55.516 55.300 0.027 0.000 0.974 500 M CB 1.238 33.831 32.600 -0.012 0.000 1.437 500 M HN 0.544 nan 8.290 nan 0.000 0.524 501 G N 0.100 108.934 108.800 0.058 0.000 2.381 501 G HA2 -0.070 3.891 3.960 0.001 0.000 0.672 501 G HA3 -0.070 3.891 3.960 0.001 0.000 0.672 501 G C -1.979 172.972 174.900 0.086 0.000 1.324 501 G CA -1.184 43.956 45.100 0.067 0.000 0.975 501 G HN 0.147 nan 8.290 nan 0.000 0.593 502 D N -0.111 120.347 120.400 0.097 0.000 2.256 502 D HA 0.587 5.227 4.640 0.001 0.000 0.250 502 D C 0.343 176.688 176.300 0.074 0.000 1.093 502 D CA 0.225 54.264 54.000 0.065 0.000 0.882 502 D CB 1.481 42.332 40.800 0.085 0.000 1.185 502 D HN 0.480 nan 8.370 nan 0.000 0.437 503 I N 2.589 123.164 120.570 0.009 0.000 2.390 503 I HA 0.119 4.290 4.170 0.001 0.000 0.283 503 I C -0.459 175.654 176.117 -0.007 0.000 1.016 503 I CA -0.756 60.568 61.300 0.039 0.000 1.151 503 I CB 0.825 38.852 38.000 0.044 0.000 1.293 503 I HN 0.144 nan 8.210 nan 0.000 0.458 504 H N 3.564 122.575 119.070 -0.098 0.000 2.620 504 H HA 0.422 4.979 4.556 0.001 0.000 0.313 504 H C 0.110 175.366 175.328 -0.119 0.000 1.075 504 H CA -0.411 55.576 56.048 -0.102 0.000 1.397 504 H CB 1.013 30.723 29.762 -0.087 0.000 1.446 504 H HN 0.523 nan 8.280 nan 0.000 0.493 505 T N 0.479 115.001 114.554 -0.053 0.000 2.824 505 T HA 0.453 4.804 4.350 0.001 0.000 0.282 505 T C -0.213 174.376 174.700 -0.185 0.000 0.993 505 T CA -1.393 60.615 62.100 -0.153 0.000 0.967 505 T CB 1.273 69.992 68.868 -0.248 0.000 0.960 505 T HN 0.638 nan 8.240 nan 0.000 0.441 506 K N 3.505 123.762 120.400 -0.238 0.000 2.185 506 K HA 0.676 4.997 4.320 0.001 0.000 0.271 506 K C -0.779 175.482 176.600 -0.566 0.000 1.013 506 K CA -0.892 55.219 56.287 -0.292 0.000 0.943 506 K CB 0.821 33.190 32.500 -0.219 0.000 0.998 506 K HN 0.586 nan 8.250 nan 0.000 0.468 507 L N 1.638 122.558 121.223 -0.504 0.000 2.303 507 L HA 0.485 4.826 4.340 0.001 0.000 0.266 507 L C -0.752 175.808 176.870 -0.517 0.000 1.011 507 L CA -1.205 53.288 54.840 -0.577 0.000 0.818 507 L CB 1.199 43.137 42.059 -0.202 0.000 1.326 507 L HN 0.639 nan 8.230 nan 0.000 0.435 508 F N 1.407 121.353 119.950 -0.007 0.000 2.530 508 F HA 0.307 4.835 4.527 0.001 0.000 0.318 508 F C -1.633 174.172 175.800 0.007 0.000 1.356 508 F CA -2.286 55.705 58.000 -0.015 0.000 1.135 508 F CB -0.044 38.937 39.000 -0.031 0.000 1.315 508 F HN 0.225 nan 8.300 nan 0.000 0.549 509 P HA -0.101 nan 4.420 nan 0.000 0.223 509 P C 1.576 178.915 177.300 0.065 0.000 1.151 509 P CA 0.992 64.146 63.100 0.091 0.000 0.787 509 P CB 0.650 32.387 31.700 0.060 0.000 0.788 510 V N 0.685 120.631 119.914 0.054 0.000 2.379 510 V HA -0.179 3.942 4.120 0.001 0.000 0.245 510 V C 2.394 178.469 176.094 -0.031 0.000 1.044 510 V CA 2.016 64.320 62.300 0.006 0.000 1.036 510 V CB -1.282 30.533 31.823 -0.013 0.000 0.664 510 V HN 0.085 nan 8.190 nan 0.000 0.453 511 E N -0.751 119.409 120.200 -0.067 0.000 2.158 511 E HA -0.041 4.310 4.350 0.001 0.000 0.191 511 E C 0.994 177.603 176.600 0.015 0.000 0.982 511 E CA 0.860 57.174 56.400 -0.144 0.000 0.823 511 E CB -0.121 29.359 29.700 -0.367 0.000 0.766 511 E HN 0.565 nan 8.360 nan 0.000 0.468 512 C N 1.871 121.218 119.300 0.077 0.000 3.276 512 C HA 0.294 4.754 4.460 0.001 0.000 0.226 512 C C -1.647 173.398 174.990 0.091 0.000 1.502 512 C CA -1.263 57.820 59.018 0.110 0.000 1.488 512 C CB 0.355 28.207 27.740 0.187 0.000 2.014 512 C HN 0.313 nan 8.230 nan 0.000 0.492 513 P HA -0.148 nan 4.420 nan 0.000 0.217 513 P C 1.489 178.821 177.300 0.053 0.000 1.150 513 P CA 1.627 64.757 63.100 0.049 0.000 0.832 513 P CB 0.272 31.989 31.700 0.028 0.000 0.787 514 K N -0.458 119.974 120.400 0.052 0.000 2.062 514 K HA -0.009 4.311 4.320 0.001 0.000 0.205 514 K C 2.198 178.827 176.600 0.049 0.000 1.051 514 K CA 1.371 57.692 56.287 0.056 0.000 0.941 514 K CB -1.429 31.042 32.500 -0.050 0.000 0.719 514 K HN 0.164 nan 8.250 nan 0.000 0.440 515 T N 1.692 116.322 114.554 0.126 0.000 2.746 515 T HA -0.079 4.272 4.350 0.001 0.000 0.267 515 T C 2.154 176.784 174.700 -0.117 0.000 1.039 515 T CA 1.241 63.390 62.100 0.082 0.000 1.142 515 T CB -0.222 68.663 68.868 0.028 0.000 0.866 515 T HN -0.094 nan 8.240 nan 0.000 0.444 516 V N 1.398 121.304 119.914 -0.013 0.000 2.427 516 V HA -0.153 3.967 4.120 0.001 0.000 0.248 516 V C 2.513 178.632 176.094 0.043 0.000 1.051 516 V CA 1.705 64.038 62.300 0.054 0.000 1.048 516 V CB -0.600 31.285 31.823 0.103 0.000 0.666 516 V HN 0.534 nan 8.190 nan 0.000 0.456 517 E N 0.726 120.922 120.200 -0.005 0.000 2.058 517 E HA -0.312 4.038 4.350 0.001 0.000 0.194 517 E C 2.106 178.565 176.600 -0.235 0.000 0.997 517 E CA 1.796 58.154 56.400 -0.070 0.000 0.801 517 E CB -0.176 29.522 29.700 -0.003 0.000 0.746 517 E HN 0.654 nan 8.360 nan 0.000 0.450 518 N N -0.333 118.166 118.700 -0.336 0.000 2.069 518 N HA -0.223 4.518 4.740 0.001 0.000 0.191 518 N C 1.665 177.006 175.510 -0.282 0.000 1.031 518 N CA 1.642 54.339 53.050 -0.589 0.000 0.852 518 N CB -0.400 37.739 38.487 -0.580 0.000 1.018 518 N HN 0.221 nan 8.380 nan 0.000 0.423 519 F N 0.417 120.249 119.950 -0.197 0.000 2.146 519 F HA -0.085 4.443 4.527 0.001 0.000 0.298 519 F C 2.224 178.042 175.800 0.029 0.000 1.096 519 F CA 1.136 59.134 58.000 -0.004 0.000 1.275 519 F CB -0.621 38.327 39.000 -0.087 0.000 1.008 519 F HN 0.152 nan 8.300 nan 0.000 0.480 520 C N -0.566 118.736 119.300 0.002 0.000 2.446 520 C HA -0.083 4.378 4.460 0.001 0.000 0.277 520 C C 2.829 177.722 174.990 -0.163 0.000 1.275 520 C CA 0.927 59.890 59.018 -0.092 0.000 1.727 520 C CB -1.039 26.700 27.740 -0.001 0.000 2.010 520 C HN 0.394 nan 8.230 nan 0.000 0.486 521 V N 0.204 119.988 119.914 -0.215 0.000 2.307 521 V HA -0.217 3.904 4.120 0.001 0.000 0.245 521 V C 2.519 178.470 176.094 -0.239 0.000 1.045 521 V CA 2.005 64.148 62.300 -0.261 0.000 1.024 521 V CB -0.905 30.687 31.823 -0.384 0.000 0.651 521 V HN 0.539 nan 8.190 nan 0.000 0.449 522 H N 0.330 119.193 119.070 -0.345 0.000 2.319 522 H HA -0.136 4.420 4.556 0.001 0.000 0.297 522 H C 2.656 177.832 175.328 -0.253 0.000 1.097 522 H CA 1.900 57.706 56.048 -0.403 0.000 1.285 522 H CB -0.534 28.858 29.762 -0.617 0.000 1.368 522 H HN 0.371 nan 8.280 nan 0.000 0.495 523 S N 0.337 115.982 115.700 -0.091 0.000 2.353 523 S HA -0.130 4.341 4.470 0.001 0.000 0.222 523 S C 2.217 176.774 174.600 -0.072 0.000 1.035 523 S CA 0.995 59.135 58.200 -0.101 0.000 1.025 523 S CB -0.001 63.002 63.200 -0.330 0.000 0.902 523 S HN 0.430 nan 8.310 nan 0.000 0.440 524 R N 1.273 121.719 120.500 -0.089 0.000 2.105 524 R HA -0.010 4.330 4.340 0.001 0.000 0.239 524 R C 1.441 177.710 176.300 -0.052 0.000 1.135 524 R CA 1.302 57.363 56.100 -0.065 0.000 0.967 524 R CB -0.453 29.803 30.300 -0.073 0.000 0.861 524 R HN 0.332 nan 8.270 nan 0.000 0.442 525 N N -0.419 118.248 118.700 -0.055 0.000 2.515 525 N HA -0.026 4.715 4.740 0.001 0.000 0.185 525 N C 0.988 176.487 175.510 -0.018 0.000 1.109 525 N CA 1.117 54.146 53.050 -0.035 0.000 0.903 525 N CB 0.374 38.844 38.487 -0.028 0.000 0.969 525 N HN 0.444 nan 8.380 nan 0.000 0.450 526 G N 0.169 108.955 108.800 -0.024 0.000 2.143 526 G HA2 -0.389 3.571 3.960 0.001 0.000 0.248 526 G HA3 -0.389 3.571 3.960 0.001 0.000 0.248 526 G C 0.692 175.547 174.900 -0.075 0.000 0.991 526 G CA 0.520 45.599 45.100 -0.034 0.000 0.689 526 G HN 0.475 nan 8.290 nan 0.000 0.522 527 Y N 0.134 120.273 120.300 -0.269 0.000 2.151 527 Y HA -0.145 4.406 4.550 0.001 0.000 0.284 527 Y C 2.399 177.905 175.900 -0.658 0.000 1.166 527 Y CA 2.579 60.408 58.100 -0.452 0.000 1.163 527 Y CB -0.105 37.947 38.460 -0.681 0.000 0.974 527 Y HN 0.385 nan 8.280 nan 0.000 0.511 528 Y N 0.065 120.148 120.300 -0.362 0.000 2.529 528 Y HA 0.051 4.602 4.550 0.001 0.000 0.290 528 Y C 0.346 175.921 175.900 -0.542 0.000 1.177 528 Y CA -0.256 57.379 58.100 -0.776 0.000 1.305 528 Y CB -0.826 37.468 38.460 -0.277 0.000 1.047 528 Y HN 0.013 nan 8.280 nan 0.000 0.522 529 N N 0.734 119.330 118.700 -0.174 0.000 2.411 529 N HA 0.176 4.916 4.740 0.001 0.000 0.261 529 N C 1.309 176.813 175.510 -0.010 0.000 1.248 529 N CA 1.298 54.317 53.050 -0.052 0.000 0.885 529 N CB 0.384 38.847 38.487 -0.040 0.000 1.062 529 N HN 0.459 nan 8.380 nan 0.000 0.471 530 G N 0.886 109.715 108.800 0.050 0.000 2.189 530 G HA2 -0.311 3.650 3.960 0.001 0.000 0.267 530 G HA3 -0.311 3.650 3.960 0.001 0.000 0.267 530 G C -0.015 174.979 174.900 0.155 0.000 0.975 530 G CA 0.100 45.252 45.100 0.087 0.000 0.644 530 G HN 0.803 nan 8.290 nan 0.000 0.537 531 H N 1.308 120.370 119.070 -0.013 0.000 2.871 531 H HA 0.338 4.895 4.556 0.001 0.000 0.355 531 H C 1.291 176.583 175.328 -0.060 0.000 1.092 531 H CA 0.695 56.718 56.048 -0.040 0.000 1.420 531 H CB 0.615 30.368 29.762 -0.014 0.000 1.400 531 H HN 0.448 nan 8.280 nan 0.000 0.604 532 T N -0.160 114.418 114.554 0.041 0.000 2.927 532 T HA 0.275 4.626 4.350 0.001 0.000 0.281 532 T C -0.100 174.561 174.700 -0.065 0.000 0.998 532 T CA -0.903 61.226 62.100 0.047 0.000 1.019 532 T CB 0.660 69.582 68.868 0.089 0.000 1.061 532 T HN 0.289 nan 8.240 nan 0.000 0.518 533 F N 2.362 122.330 119.950 0.031 0.000 2.509 533 F HA 0.226 4.754 4.527 0.001 0.000 0.350 533 F C 1.647 177.405 175.800 -0.069 0.000 1.220 533 F CA -0.533 57.436 58.000 -0.052 0.000 1.151 533 F CB -0.195 38.769 39.000 -0.060 0.000 1.379 533 F HN 0.865 nan 8.300 nan 0.000 0.610 534 H N 0.327 119.414 119.070 0.028 0.000 2.529 534 H HA 0.149 4.705 4.556 0.001 0.000 0.277 534 H C 0.704 176.037 175.328 0.008 0.000 0.999 534 H CA 0.093 56.142 56.048 0.002 0.000 1.256 534 H CB 0.294 30.031 29.762 -0.042 0.000 1.402 534 H HN 0.437 nan 8.280 nan 0.000 0.566 535 R N 0.972 121.203 120.500 -0.447 0.000 2.510 535 R HA 0.481 4.822 4.340 0.001 0.000 0.294 535 R C -1.950 174.253 176.300 -0.161 0.000 1.056 535 R CA -0.578 55.363 56.100 -0.264 0.000 0.918 535 R CB 1.051 31.157 30.300 -0.323 0.000 1.187 535 R HN 0.269 nan 8.270 nan 0.000 0.437 536 I N 6.273 126.798 120.570 -0.076 0.000 2.499 536 I HA 0.407 4.577 4.170 0.001 0.000 0.288 536 I C -0.633 175.477 176.117 -0.011 0.000 1.048 536 I CA -0.885 60.389 61.300 -0.044 0.000 1.062 536 I CB 2.365 40.345 38.000 -0.032 0.000 1.238 536 I HN 0.551 nan 8.210 nan 0.000 0.426 537 I N 6.215 126.798 120.570 0.023 0.000 2.448 537 I HA 0.255 4.425 4.170 0.001 0.000 0.281 537 I C 0.091 176.281 176.117 0.121 0.000 1.027 537 I CA -0.707 60.656 61.300 0.104 0.000 1.111 537 I CB 1.667 39.823 38.000 0.260 0.000 1.236 537 I HN 0.513 nan 8.210 nan 0.000 0.452 538 K N 4.944 125.391 120.400 0.078 0.000 2.489 538 K HA 0.103 4.424 4.320 0.001 0.000 0.278 538 K C 1.153 177.815 176.600 0.103 0.000 1.000 538 K CA 1.245 57.574 56.287 0.069 0.000 1.012 538 K CB 0.397 32.923 32.500 0.044 0.000 0.903 538 K HN 0.919 nan 8.250 nan 0.000 0.485 539 G N 3.429 112.288 108.800 0.099 0.000 2.155 539 G HA2 -0.294 3.667 3.960 0.001 0.000 0.257 539 G HA3 -0.294 3.667 3.960 0.001 0.000 0.257 539 G C -0.004 175.031 174.900 0.225 0.000 0.983 539 G CA 0.476 45.645 45.100 0.116 0.000 0.676 539 G HN 0.665 nan 8.290 nan 0.000 0.528 540 F N -0.100 119.866 119.950 0.026 0.000 1.965 540 F HA 0.703 5.231 4.527 0.001 0.000 0.237 540 F C 0.410 176.225 175.800 0.026 0.000 1.132 540 F CA 1.437 59.466 58.000 0.048 0.000 1.272 540 F CB 0.216 39.243 39.000 0.046 0.000 1.657 540 F HN 0.576 nan 8.300 nan 0.000 0.525 541 M N 1.206 120.717 119.600 -0.149 0.000 2.853 541 M HA 0.443 4.924 4.480 0.001 0.000 0.273 541 M C -1.952 174.260 176.300 -0.146 0.000 1.128 541 M CA -0.898 54.247 55.300 -0.258 0.000 0.814 541 M CB 1.904 34.133 32.600 -0.620 0.000 1.667 541 M HN 0.205 nan 8.290 nan 0.000 0.519 542 I N -0.832 119.723 120.570 -0.026 0.000 2.509 542 I HA 0.814 4.984 4.170 0.001 0.000 0.293 542 I C -1.314 174.891 176.117 0.147 0.000 1.020 542 I CA -0.515 60.809 61.300 0.041 0.000 1.088 542 I CB 2.029 40.021 38.000 -0.013 0.000 1.267 542 I HN 0.975 nan 8.210 nan 0.000 0.430 543 Q N 4.093 123.929 119.800 0.059 0.000 2.394 543 Q HA 0.673 5.013 4.340 0.001 0.000 0.273 543 Q C -1.199 174.628 176.000 -0.288 0.000 1.089 543 Q CA -0.411 55.336 55.803 -0.093 0.000 0.812 543 Q CB 2.680 31.291 28.738 -0.212 0.000 1.353 543 Q HN 0.939 nan 8.270 nan 0.000 0.438 544 T N 0.135 114.431 114.554 -0.430 0.000 2.648 544 T HA 0.620 4.971 4.350 0.001 0.000 0.304 544 T C -0.233 174.267 174.700 -0.334 0.000 1.312 544 T CA 0.604 62.402 62.100 -0.503 0.000 1.023 544 T CB 1.079 69.246 68.868 -1.167 0.000 1.612 544 T HN 1.055 nan 8.240 nan 0.000 0.487 545 G N 1.558 110.323 108.800 -0.058 0.000 2.144 545 G HA2 -0.100 3.861 3.960 0.001 0.000 0.218 545 G HA3 -0.100 3.861 3.960 0.001 0.000 0.218 545 G C -0.398 174.774 174.900 0.453 0.000 0.988 545 G CA 0.341 45.734 45.100 0.488 0.000 0.659 545 G HN 0.817 nan 8.290 nan 0.000 0.522 546 D N 0.667 121.077 120.400 0.017 0.000 2.373 546 D HA 0.478 5.119 4.640 0.001 0.000 0.227 546 D C -0.461 175.444 176.300 -0.659 0.000 1.091 546 D CA -2.108 51.750 54.000 -0.236 0.000 0.840 546 D CB 1.698 42.275 40.800 -0.371 0.000 1.060 546 D HN 0.093 nan 8.370 nan 0.000 0.502 547 P HA -0.120 nan 4.420 nan 0.000 0.221 547 P C 1.094 178.160 177.300 -0.390 0.000 1.145 547 P CA 1.081 63.757 63.100 -0.707 0.000 0.795 547 P CB 0.016 31.489 31.700 -0.378 0.000 0.775 548 T N -5.338 109.040 114.554 -0.292 0.000 3.067 548 T HA 0.256 4.606 4.350 0.001 0.000 0.257 548 T C 1.651 176.227 174.700 -0.207 0.000 1.105 548 T CA 0.691 62.671 62.100 -0.199 0.000 1.104 548 T CB -1.153 67.627 68.868 -0.146 0.000 0.925 548 T HN 0.207 nan 8.240 nan 0.000 0.498 549 G N 1.438 110.063 108.800 -0.292 0.000 2.187 549 G HA2 -0.343 3.618 3.960 0.001 0.000 0.261 549 G HA3 -0.343 3.618 3.960 0.001 0.000 0.261 549 G C 0.925 175.660 174.900 -0.275 0.000 1.000 549 G CA 1.279 46.220 45.100 -0.265 0.000 0.718 549 G HN 1.016 nan 8.290 nan 0.000 0.519 550 T N -4.066 110.302 114.554 -0.310 0.000 3.015 550 T HA 0.455 4.806 4.350 0.001 0.000 0.250 550 T C 2.325 176.901 174.700 -0.208 0.000 1.057 550 T CA 1.643 63.629 62.100 -0.189 0.000 1.066 550 T CB 0.523 69.324 68.868 -0.112 0.000 0.959 550 T HN 2.084 nan 8.240 nan 0.000 0.488 551 G N 1.235 109.773 108.800 -0.437 0.000 2.194 551 G HA2 -0.242 3.718 3.960 0.001 0.000 0.236 551 G HA3 -0.242 3.718 3.960 0.001 0.000 0.236 551 G C 0.684 175.544 174.900 -0.066 0.000 0.987 551 G CA 0.339 45.325 45.100 -0.190 0.000 0.635 551 G HN 0.501 nan 8.290 nan 0.000 0.520 552 M N 0.902 120.451 119.600 -0.085 0.000 2.371 552 M HA 0.378 4.859 4.480 0.001 0.000 0.246 552 M C 1.470 177.762 176.300 -0.013 0.000 1.103 552 M CA 0.931 56.216 55.300 -0.024 0.000 1.010 552 M CB 0.849 33.440 32.600 -0.014 0.000 1.457 552 M HN 0.358 nan 8.290 nan 0.000 0.486 553 G N -0.650 108.123 108.800 -0.044 0.000 2.887 553 G HA2 0.715 4.676 3.960 0.001 0.000 0.277 553 G HA3 0.715 4.676 3.960 0.001 0.000 0.277 553 G C -0.359 174.572 174.900 0.050 0.000 1.346 553 G CA -0.232 44.861 45.100 -0.012 0.000 1.058 553 G HN 0.373 nan 8.290 nan 0.000 0.535 554 G N -1.161 107.697 108.800 0.098 0.000 2.692 554 G HA2 0.413 4.373 3.960 0.001 0.000 0.686 554 G HA3 0.413 4.373 3.960 0.001 0.000 0.686 554 G C -0.503 174.529 174.900 0.221 0.000 1.243 554 G CA 0.222 45.457 45.100 0.225 0.000 0.782 554 G HN 1.398 nan 8.290 nan 0.000 0.625 555 E N -0.955 119.394 120.200 0.249 0.000 2.445 555 E HA 0.744 5.095 4.350 0.001 0.000 0.279 555 E C 0.357 177.091 176.600 0.223 0.000 1.018 555 E CA -0.526 56.003 56.400 0.215 0.000 0.816 555 E CB 1.001 30.803 29.700 0.171 0.000 1.356 555 E HN 1.532 nan 8.360 nan 0.000 0.462 556 S N 0.163 116.015 115.700 0.253 0.000 2.596 556 S HA 0.073 4.544 4.470 0.001 0.000 0.260 556 S C 1.541 175.978 174.600 -0.271 0.000 1.336 556 S CA -0.170 58.099 58.200 0.115 0.000 0.993 556 S CB 0.072 63.505 63.200 0.387 0.000 0.923 556 S HN 0.767 nan 8.310 nan 0.000 0.567 557 I N -2.472 117.557 120.570 -0.901 0.000 2.916 557 I HA 0.065 4.236 4.170 0.001 0.000 0.267 557 I C 0.940 176.602 176.117 -0.758 0.000 1.263 557 I CA 0.556 61.236 61.300 -1.034 0.000 1.471 557 I CB -0.377 36.793 38.000 -1.383 0.000 1.089 557 I HN 0.543 nan 8.210 nan 0.000 0.468 558 W N 2.130 123.312 121.300 -0.195 0.000 3.290 558 W HA 0.404 5.065 4.660 0.001 0.000 0.287 558 W C 1.598 178.089 176.519 -0.047 0.000 1.288 558 W CA 0.517 57.793 57.345 -0.115 0.000 1.725 558 W CB -0.181 29.211 29.460 -0.113 0.000 1.103 558 W HN 0.495 nan 8.180 nan 0.000 0.670 559 G N 0.595 109.460 108.800 0.109 0.000 2.141 559 G HA2 -0.138 3.823 3.960 0.001 0.000 0.242 559 G HA3 -0.138 3.823 3.960 0.001 0.000 0.242 559 G C 0.369 175.350 174.900 0.134 0.000 0.982 559 G CA 0.171 45.331 45.100 0.101 0.000 0.662 559 G HN 0.525 nan 8.290 nan 0.000 0.527 560 G N -1.002 107.911 108.800 0.189 0.000 3.008 560 G HA2 0.613 4.573 3.960 0.001 0.000 0.148 560 G HA3 0.613 4.573 3.960 0.001 0.000 0.148 560 G C -0.887 174.160 174.900 0.245 0.000 1.184 560 G CA 0.132 45.339 45.100 0.179 0.000 1.087 560 G HN 0.411 nan 8.290 nan 0.000 0.602 561 E N -0.558 119.773 120.200 0.218 0.000 2.222 561 E HA 0.630 4.981 4.350 0.001 0.000 0.267 561 E C -1.206 175.569 176.600 0.292 0.000 0.963 561 E CA -0.653 55.878 56.400 0.218 0.000 0.837 561 E CB 2.242 31.996 29.700 0.089 0.000 1.183 561 E HN 0.468 nan 8.360 nan 0.000 0.403 562 F N -1.582 118.415 119.950 0.078 0.000 2.692 562 F HA 0.445 4.973 4.527 0.001 0.000 0.320 562 F C -0.449 175.336 175.800 -0.026 0.000 1.123 562 F CA -1.369 56.633 58.000 0.004 0.000 0.961 562 F CB 0.718 39.720 39.000 0.005 0.000 1.383 562 F HN 0.206 nan 8.300 nan 0.000 0.483 563 E N 0.772 120.991 120.200 0.033 0.000 2.383 563 E HA 0.081 4.431 4.350 0.001 0.000 0.264 563 E C -0.983 175.492 176.600 -0.209 0.000 1.050 563 E CA -0.358 55.983 56.400 -0.099 0.000 0.896 563 E CB 0.439 30.105 29.700 -0.056 0.000 0.982 563 E HN 0.558 nan 8.360 nan 0.000 0.424 564 D N 1.941 122.149 120.400 -0.320 0.000 2.449 564 D HA 0.010 4.651 4.640 0.001 0.000 0.236 564 D C -0.264 175.729 176.300 -0.512 0.000 1.149 564 D CA 0.632 54.300 54.000 -0.554 0.000 0.878 564 D CB 0.505 40.717 40.800 -0.981 0.000 1.198 564 D HN 0.441 nan 8.370 nan 0.000 0.446 565 E N 1.206 121.119 120.200 -0.478 0.000 3.374 565 E HA 0.147 4.497 4.350 0.001 0.000 0.223 565 E C -0.627 175.916 176.600 -0.095 0.000 1.210 565 E CA -0.504 55.773 56.400 -0.205 0.000 0.987 565 E CB 0.354 30.050 29.700 -0.006 0.000 1.322 565 E HN 0.195 nan 8.360 nan 0.000 0.404 566 F N 0.758 120.769 119.950 0.102 0.000 2.410 566 F HA 0.387 4.914 4.527 0.001 0.000 0.334 566 F C 0.572 176.449 175.800 0.127 0.000 1.134 566 F CA -0.291 57.770 58.000 0.101 0.000 1.227 566 F CB 0.463 39.503 39.000 0.067 0.000 1.194 566 F HN 0.301 nan 8.300 nan 0.000 0.571 567 H N -1.163 118.036 119.070 0.215 0.000 3.029 567 H HA 0.247 4.803 4.556 0.001 0.000 0.358 567 H C 0.439 175.792 175.328 0.041 0.000 1.129 567 H CA -0.196 55.905 56.048 0.088 0.000 1.230 567 H CB 1.741 31.520 29.762 0.030 0.000 1.827 567 H HN 0.472 nan 8.280 nan 0.000 0.530 568 S N 1.345 116.873 115.700 -0.287 0.000 2.419 568 S HA -0.202 4.269 4.470 0.001 0.000 0.235 568 S C 1.698 176.287 174.600 -0.018 0.000 1.019 568 S CA 1.556 59.681 58.200 -0.127 0.000 0.982 568 S CB -0.545 62.555 63.200 -0.167 0.000 0.789 568 S HN 0.765 nan 8.310 nan 0.000 0.490 569 T N -0.523 114.106 114.554 0.125 0.000 3.113 569 T HA 0.345 4.696 4.350 0.001 0.000 0.256 569 T C 0.417 175.093 174.700 -0.039 0.000 1.131 569 T CA -0.137 62.012 62.100 0.081 0.000 1.074 569 T CB -0.510 68.434 68.868 0.127 0.000 0.944 569 T HN 0.377 nan 8.240 nan 0.000 0.516 570 L N 2.087 123.300 121.223 -0.016 0.000 2.316 570 L HA 0.666 5.007 4.340 0.001 0.000 0.280 570 L C -0.287 176.533 176.870 -0.083 0.000 1.006 570 L CA -0.963 53.800 54.840 -0.129 0.000 0.836 570 L CB 1.171 43.143 42.059 -0.144 0.000 1.221 570 L HN -0.028 nan 8.230 nan 0.000 0.418 571 R N 0.375 120.803 120.500 -0.120 0.000 2.836 571 R HA 0.358 4.698 4.340 0.001 0.000 0.269 571 R C -0.547 175.656 176.300 -0.162 0.000 1.010 571 R CA -1.063 54.980 56.100 -0.096 0.000 0.930 571 R CB 1.147 31.432 30.300 -0.025 0.000 1.218 571 R HN 0.430 nan 8.270 nan 0.000 0.473 572 H N 0.672 119.720 119.070 -0.037 0.000 2.820 572 H HA 0.062 4.618 4.556 0.001 0.000 0.291 572 H C 0.265 175.546 175.328 -0.078 0.000 1.412 572 H CA 0.035 56.042 56.048 -0.069 0.000 1.176 572 H CB -0.094 29.593 29.762 -0.125 0.000 1.467 572 H HN 0.440 nan 8.280 nan 0.000 0.517 573 D N 0.095 120.509 120.400 0.022 0.000 2.339 573 D HA -0.033 4.608 4.640 0.001 0.000 0.217 573 D C 0.547 176.852 176.300 0.010 0.000 1.050 573 D CA -0.192 53.817 54.000 0.016 0.000 0.856 573 D CB 0.371 41.177 40.800 0.010 0.000 0.922 573 D HN 0.516 nan 8.370 nan 0.000 0.518 574 R N -0.989 119.513 120.500 0.003 0.000 2.707 574 R HA 0.584 4.924 4.340 0.001 0.000 0.272 574 R C -3.251 173.028 176.300 -0.035 0.000 1.011 574 R CA -1.699 54.401 56.100 0.000 0.000 0.893 574 R CB 1.115 31.430 30.300 0.026 0.000 1.233 574 R HN -0.252 nan 8.270 nan 0.000 0.464 575 P HA 0.073 nan 4.420 nan 0.000 0.274 575 P C -0.853 176.306 177.300 -0.236 0.000 1.256 575 P CA -0.015 62.883 63.100 -0.337 0.000 0.795 575 P CB 0.083 31.369 31.700 -0.690 0.000 1.038 576 Y N -3.508 116.795 120.300 0.004 0.000 4.032 576 Y HA -0.176 4.374 4.550 0.001 0.000 0.230 576 Y C 0.448 176.306 175.900 -0.070 0.000 1.202 576 Y CA 0.568 58.651 58.100 -0.027 0.000 1.878 576 Y CB -3.263 35.180 38.460 -0.028 0.000 1.586 576 Y HN 0.176 nan 8.280 nan 0.000 0.673 577 T N 1.714 116.271 114.554 0.005 0.000 2.869 577 T HA 0.472 4.823 4.350 0.001 0.000 0.295 577 T C 0.204 174.770 174.700 -0.223 0.000 0.987 577 T CA -0.497 61.548 62.100 -0.091 0.000 1.109 577 T CB 1.265 70.082 68.868 -0.086 0.000 0.932 577 T HN 0.208 nan 8.240 nan 0.000 0.518 578 L N 3.569 124.553 121.223 -0.399 0.000 2.264 578 L HA 0.621 4.962 4.340 0.001 0.000 0.289 578 L C -0.369 176.008 176.870 -0.822 0.000 1.044 578 L CA 0.362 54.801 54.840 -0.668 0.000 0.807 578 L CB 0.738 42.200 42.059 -0.996 0.000 1.192 578 L HN 0.609 nan 8.230 nan 0.000 0.425 579 S N 4.810 120.065 115.700 -0.742 0.000 2.588 579 S HA 0.643 5.113 4.470 0.001 0.000 0.275 579 S C -0.777 173.821 174.600 -0.003 0.000 1.130 579 S CA -0.827 57.151 58.200 -0.370 0.000 0.855 579 S CB 1.781 64.663 63.200 -0.529 0.000 1.116 579 S HN 0.518 nan 8.310 nan 0.000 0.472 580 M N 2.123 121.977 119.600 0.423 0.000 2.233 580 M HA 0.355 4.836 4.480 0.001 0.000 0.350 580 M C 1.243 177.937 176.300 0.656 0.000 1.176 580 M CA -0.309 55.279 55.300 0.480 0.000 1.150 580 M CB 0.484 33.252 32.600 0.279 0.000 1.530 580 M HN 0.921 nan 8.290 nan 0.000 0.459 581 A N 4.100 127.289 122.820 0.614 0.000 1.826 581 A HA 0.035 4.356 4.320 0.001 0.000 0.214 581 A C 0.583 178.484 177.584 0.529 0.000 1.212 581 A CA 1.503 53.906 52.037 0.611 0.000 0.605 581 A CB -0.546 18.703 19.000 0.414 0.000 0.861 581 A HN 1.063 nan 8.150 nan 0.000 0.447 582 N N -2.986 115.913 118.700 0.331 0.000 5.901 582 N HA 0.049 4.789 4.740 0.001 0.000 0.387 582 N C -0.684 174.931 175.510 0.174 0.000 1.106 582 N CA 1.101 54.270 53.050 0.199 0.000 2.316 582 N CB -1.116 37.449 38.487 0.130 0.000 0.641 582 N HN 1.458 nan 8.380 nan 0.000 0.638 583 A N 0.523 123.408 122.820 0.107 0.000 3.308 583 A HA 0.796 5.117 4.320 0.001 0.000 0.275 583 A C 0.901 178.521 177.584 0.060 0.000 0.950 583 A CA 0.870 52.962 52.037 0.092 0.000 0.987 583 A CB -0.712 18.338 19.000 0.083 0.000 1.146 583 A HN 2.383 nan 8.150 nan 0.000 0.488 584 G N -0.433 108.394 108.800 0.046 0.000 2.408 584 G HA2 0.324 4.285 3.960 0.001 0.000 0.682 584 G HA3 0.324 4.285 3.960 0.001 0.000 0.682 584 G C -0.003 174.908 174.900 0.018 0.000 1.303 584 G CA -0.241 44.877 45.100 0.029 0.000 0.966 584 G HN 1.452 nan 8.290 nan 0.000 0.560 585 S N -0.265 115.452 115.700 0.028 0.000 2.546 585 S HA 0.261 4.731 4.470 0.001 0.000 0.290 585 S C 1.206 175.804 174.600 -0.003 0.000 1.290 585 S CA 1.337 59.559 58.200 0.036 0.000 1.069 585 S CB -0.716 62.514 63.200 0.051 0.000 0.846 585 S HN 1.718 nan 8.310 nan 0.000 0.495 586 N N 1.860 120.533 118.700 -0.044 0.000 2.725 586 N HA -0.159 4.582 4.740 0.001 0.000 0.251 586 N C -0.030 175.427 175.510 -0.089 0.000 1.031 586 N CA 0.897 53.890 53.050 -0.094 0.000 0.720 586 N CB -1.533 36.918 38.487 -0.060 0.000 0.930 586 N HN 0.777 nan 8.380 nan 0.000 0.543 587 T N -4.303 110.194 114.554 -0.095 0.000 3.380 587 T HA 0.147 4.497 4.350 0.001 0.000 0.289 587 T C -0.000 174.644 174.700 -0.092 0.000 1.012 587 T CA -0.695 61.372 62.100 -0.054 0.000 0.944 587 T CB 0.161 69.032 68.868 0.005 0.000 1.172 587 T HN 0.121 nan 8.240 nan 0.000 0.502 588 N N 1.295 119.813 118.700 -0.304 0.000 2.492 588 N HA 0.368 5.109 4.740 0.001 0.000 0.262 588 N C 0.743 176.139 175.510 -0.190 0.000 1.202 588 N CA 0.493 53.280 53.050 -0.439 0.000 0.926 588 N CB 1.629 39.421 38.487 -1.157 0.000 1.078 588 N HN 0.570 nan 8.380 nan 0.000 0.454 589 G N 0.380 109.253 108.800 0.121 0.000 2.665 589 G HA2 0.056 4.017 3.960 0.001 0.000 0.204 589 G HA3 0.056 4.017 3.960 0.001 0.000 0.204 589 G C 0.651 175.818 174.900 0.446 0.000 1.883 589 G CA 0.113 45.400 45.100 0.311 0.000 0.734 589 G HN 0.542 nan 8.290 nan 0.000 0.811 590 S N -0.933 115.017 115.700 0.417 0.000 2.628 590 S HA 0.275 4.746 4.470 0.001 0.000 0.246 590 S C 0.663 175.688 174.600 0.708 0.000 1.062 590 S CA -0.148 58.384 58.200 0.554 0.000 1.028 590 S CB 0.192 63.624 63.200 0.387 0.000 0.985 590 S HN 0.387 nan 8.310 nan 0.000 0.551 591 Q N 1.282 121.383 119.800 0.501 0.000 2.352 591 Q HA 0.544 4.884 4.340 0.001 0.000 0.260 591 Q C -0.767 175.541 176.000 0.514 0.000 0.976 591 Q CA -0.114 55.944 55.803 0.426 0.000 0.881 591 Q CB 0.578 29.502 28.738 0.309 0.000 1.235 591 Q HN 0.657 nan 8.270 nan 0.000 0.419 592 F N -0.276 119.879 119.950 0.341 0.000 2.685 592 F HA 0.796 5.324 4.527 0.001 0.000 0.315 592 F C -1.296 174.683 175.800 0.298 0.000 1.126 592 F CA -1.584 56.607 58.000 0.319 0.000 0.950 592 F CB 1.107 40.305 39.000 0.329 0.000 1.360 592 F HN 0.457 nan 8.300 nan 0.000 0.469 593 F N -0.501 119.619 119.950 0.283 0.000 2.685 593 F HA 0.880 5.407 4.527 0.001 0.000 0.315 593 F C -1.949 173.930 175.800 0.132 0.000 1.126 593 F CA -1.760 56.286 58.000 0.076 0.000 0.950 593 F CB 1.748 40.689 39.000 -0.097 0.000 1.360 593 F HN 0.475 nan 8.300 nan 0.000 0.469 594 I N 1.812 122.512 120.570 0.218 0.000 2.499 594 I HA 0.368 4.539 4.170 0.001 0.000 0.288 594 I C -0.247 175.954 176.117 0.139 0.000 1.048 594 I CA -0.818 60.538 61.300 0.094 0.000 1.062 594 I CB 2.514 40.601 38.000 0.144 0.000 1.238 594 I HN 0.889 nan 8.210 nan 0.000 0.426 595 T N 2.059 116.666 114.554 0.089 0.000 2.849 595 T HA 0.338 4.689 4.350 0.001 0.000 0.284 595 T C 0.756 175.394 174.700 -0.104 0.000 1.004 595 T CA -0.496 61.618 62.100 0.023 0.000 1.021 595 T CB 1.778 70.666 68.868 0.034 0.000 1.013 595 T HN 0.487 nan 8.240 nan 0.000 0.527 596 V N -1.255 118.575 119.914 -0.141 0.000 3.477 596 V HA 0.503 4.624 4.120 0.001 0.000 0.297 596 V C 0.265 176.154 176.094 -0.341 0.000 1.433 596 V CA 0.107 62.217 62.300 -0.318 0.000 1.052 596 V CB -0.782 30.997 31.823 -0.073 0.000 0.895 596 V HN 0.997 nan 8.190 nan 0.000 0.438 597 V N -5.075 114.730 119.914 -0.182 0.000 3.188 597 V HA 0.756 4.877 4.120 0.001 0.000 0.305 597 V C -3.238 172.823 176.094 -0.056 0.000 1.232 597 V CA -2.618 59.631 62.300 -0.086 0.000 1.043 597 V CB 1.530 33.388 31.823 0.058 0.000 1.068 597 V HN 0.023 nan 8.190 nan 0.000 0.439 598 P HA 0.284 nan 4.420 nan 0.000 0.265 598 P C 0.062 177.296 177.300 -0.110 0.000 1.193 598 P CA 0.491 63.574 63.100 -0.028 0.000 0.765 598 P CB 0.407 32.116 31.700 0.015 0.000 0.823 599 T N -0.518 113.851 114.554 -0.310 0.000 3.732 599 T HA 0.266 4.617 4.350 0.001 0.000 0.234 599 T C -1.954 172.184 174.700 -0.937 0.000 1.146 599 T CA -1.630 59.824 62.100 -1.076 0.000 1.454 599 T CB 0.340 68.682 68.868 -0.877 0.000 0.910 599 T HN 0.166 nan 8.240 nan 0.000 0.640 600 P HA -0.092 nan 4.420 nan 0.000 0.221 600 P C 1.311 178.577 177.300 -0.056 0.000 1.145 600 P CA 0.853 63.897 63.100 -0.093 0.000 0.795 600 P CB -0.375 31.361 31.700 0.060 0.000 0.775 601 W N 0.014 121.322 121.300 0.014 0.000 2.538 601 W HA 0.031 4.691 4.660 0.001 0.000 0.254 601 W C 1.394 177.917 176.519 0.005 0.000 1.249 601 W CA 0.175 57.520 57.345 -0.001 0.000 1.253 601 W CB -1.738 27.710 29.460 -0.021 0.000 1.130 601 W HN -0.194 nan 8.180 nan 0.000 0.618 602 L N 0.986 121.941 121.223 -0.448 0.000 2.558 602 L HA 0.077 4.417 4.340 0.001 0.000 0.225 602 L C 0.432 177.266 176.870 -0.061 0.000 1.128 602 L CA -0.008 54.657 54.840 -0.290 0.000 0.868 602 L CB -0.807 40.790 42.059 -0.770 0.000 1.006 602 L HN -0.204 nan 8.230 nan 0.000 0.454 603 D N 1.487 121.904 120.400 0.029 0.000 2.488 603 D HA -0.029 4.612 4.640 0.001 0.000 0.238 603 D C 0.509 176.722 176.300 -0.146 0.000 1.138 603 D CA 0.501 54.565 54.000 0.107 0.000 0.873 603 D CB 0.341 41.182 40.800 0.069 0.000 1.183 603 D HN 0.135 nan 8.370 nan 0.000 0.458 604 N N 0.825 119.257 118.700 -0.447 0.000 2.753 604 N HA -0.247 4.493 4.740 0.001 0.000 0.251 604 N C 0.467 175.352 175.510 -1.041 0.000 1.097 604 N CA 0.909 53.223 53.050 -1.226 0.000 0.786 604 N CB -0.381 37.720 38.487 -0.643 0.000 1.137 604 N HN 0.417 nan 8.380 nan 0.000 0.566 605 K N -1.128 119.019 120.400 -0.423 0.000 2.443 605 K HA 0.176 4.497 4.320 0.001 0.000 0.200 605 K C -0.156 176.431 176.600 -0.022 0.000 1.278 605 K CA 0.279 56.487 56.287 -0.131 0.000 0.925 605 K CB 0.584 33.048 32.500 -0.060 0.000 1.225 605 K HN 0.272 nan 8.250 nan 0.000 0.514 606 H N 0.780 120.106 119.070 0.427 0.000 2.538 606 H HA 0.203 4.760 4.556 0.001 0.000 0.353 606 H C -0.686 175.038 175.328 0.659 0.000 1.109 606 H CA -0.531 55.850 56.048 0.557 0.000 1.192 606 H CB 1.920 32.023 29.762 0.568 0.000 1.555 606 H HN -0.126 nan 8.280 nan 0.000 0.518 607 T N 3.043 117.942 114.554 0.574 0.000 2.817 607 T HA 0.075 4.425 4.350 0.001 0.000 0.295 607 T C 0.683 175.624 174.700 0.401 0.000 0.958 607 T CA -0.289 62.062 62.100 0.417 0.000 1.157 607 T CB 0.035 69.020 68.868 0.196 0.000 0.898 607 T HN 0.187 nan 8.240 nan 0.000 0.536 608 V N 6.448 126.531 119.914 0.281 0.000 2.408 608 V HA 0.270 4.390 4.120 0.001 0.000 0.267 608 V C 0.479 176.740 176.094 0.278 0.000 1.047 608 V CA -0.151 62.205 62.300 0.093 0.000 0.937 608 V CB -0.087 31.670 31.823 -0.110 0.000 0.999 608 V HN 0.975 nan 8.190 nan 0.000 0.472 609 F N 2.368 122.339 119.950 0.036 0.000 2.798 609 F HA 0.832 5.360 4.527 0.001 0.000 0.328 609 F C 0.569 176.218 175.800 -0.252 0.000 1.098 609 F CA 0.029 58.049 58.000 0.034 0.000 1.172 609 F CB 0.400 39.363 39.000 -0.062 0.000 1.072 609 F HN 0.532 nan 8.300 nan 0.000 0.555 610 G N 0.573 108.952 108.800 -0.702 0.000 2.489 610 G HA2 0.594 4.555 3.960 0.001 0.000 0.305 610 G HA3 0.594 4.555 3.960 0.001 0.000 0.305 610 G C -2.171 172.383 174.900 -0.576 0.000 1.311 610 G CA -1.205 43.267 45.100 -1.046 0.000 0.813 610 G HN 0.260 nan 8.290 nan 0.000 0.480 611 R N -0.912 119.295 120.500 -0.489 0.000 2.566 611 R HA 0.574 4.915 4.340 0.001 0.000 0.271 611 R C -0.918 175.283 176.300 -0.165 0.000 1.071 611 R CA -0.481 55.506 56.100 -0.188 0.000 0.915 611 R CB 2.044 32.346 30.300 0.003 0.000 1.228 611 R HN 0.555 nan 8.270 nan 0.000 0.449 612 V N 3.304 123.172 119.914 -0.076 0.000 2.637 612 V HA 0.141 4.262 4.120 0.001 0.000 0.296 612 V C 1.163 177.207 176.094 -0.083 0.000 1.046 612 V CA 0.832 63.083 62.300 -0.082 0.000 1.066 612 V CB 1.305 33.077 31.823 -0.086 0.000 0.968 612 V HN 1.070 nan 8.190 nan 0.000 0.483 613 T N 0.707 115.214 114.554 -0.080 0.000 2.969 613 T HA 0.267 4.618 4.350 0.001 0.000 0.250 613 T C 0.351 174.974 174.700 -0.129 0.000 1.021 613 T CA -0.083 61.968 62.100 -0.081 0.000 1.003 613 T CB 0.318 69.153 68.868 -0.054 0.000 1.040 613 T HN 0.519 nan 8.240 nan 0.000 0.492 614 K N -0.262 120.053 120.400 -0.141 0.000 2.542 614 K HA 0.497 4.818 4.320 0.001 0.000 0.259 614 K C -0.097 176.421 176.600 -0.137 0.000 0.932 614 K CA -0.104 56.047 56.287 -0.226 0.000 0.820 614 K CB 1.393 33.603 32.500 -0.484 0.000 1.345 614 K HN 0.299 nan 8.250 nan 0.000 0.432 615 G N 3.118 111.830 108.800 -0.147 0.000 2.131 615 G HA2 -0.228 3.733 3.960 0.001 0.000 0.201 615 G HA3 -0.228 3.733 3.960 0.001 0.000 0.201 615 G C 0.604 175.397 174.900 -0.179 0.000 1.000 615 G CA 0.348 45.393 45.100 -0.092 0.000 0.680 615 G HN 0.588 nan 8.290 nan 0.000 0.514 616 M N 0.252 119.664 119.600 -0.314 0.000 2.149 616 M HA -0.079 4.401 4.480 0.001 0.000 0.261 616 M C 2.596 178.726 176.300 -0.284 0.000 1.064 616 M CA 2.145 57.098 55.300 -0.579 0.000 1.102 616 M CB -0.306 31.820 32.600 -0.791 0.000 1.369 616 M HN 0.522 nan 8.290 nan 0.000 0.408 617 E N 0.678 120.786 120.200 -0.153 0.000 2.150 617 E HA -0.103 4.248 4.350 0.001 0.000 0.193 617 E C 1.829 178.404 176.600 -0.043 0.000 0.985 617 E CA 1.322 57.685 56.400 -0.061 0.000 0.814 617 E CB -0.761 28.913 29.700 -0.044 0.000 0.752 617 E HN 0.360 nan 8.360 nan 0.000 0.466 618 V N 1.672 121.550 119.914 -0.059 0.000 2.261 618 V HA -0.235 3.885 4.120 0.001 0.000 0.246 618 V C 2.826 178.885 176.094 -0.060 0.000 1.047 618 V CA 1.665 63.936 62.300 -0.047 0.000 1.015 618 V CB -0.551 31.253 31.823 -0.032 0.000 0.642 618 V HN 0.113 nan 8.190 nan 0.000 0.446 619 V N -0.375 119.509 119.914 -0.049 0.000 2.282 619 V HA -0.318 3.802 4.120 0.001 0.000 0.249 619 V C 2.634 178.752 176.094 0.040 0.000 1.057 619 V CA 2.001 64.300 62.300 -0.002 0.000 1.032 619 V CB -0.816 31.077 31.823 0.116 0.000 0.645 619 V HN 0.520 nan 8.190 nan 0.000 0.447 620 Q N -0.193 119.666 119.800 0.099 0.000 2.077 620 Q HA -0.264 4.077 4.340 0.001 0.000 0.206 620 Q C 2.409 178.423 176.000 0.024 0.000 0.989 620 Q CA 2.160 58.020 55.803 0.094 0.000 0.853 620 Q CB -0.482 28.322 28.738 0.110 0.000 0.907 620 Q HN 0.628 nan 8.270 nan 0.000 0.418 621 R N 0.285 120.783 120.500 -0.003 0.000 2.083 621 R HA -0.105 4.236 4.340 0.001 0.000 0.237 621 R C 2.381 178.653 176.300 -0.047 0.000 1.137 621 R CA 1.203 57.291 56.100 -0.019 0.000 0.951 621 R CB -0.252 30.035 30.300 -0.023 0.000 0.851 621 R HN 0.222 nan 8.270 nan 0.000 0.434 622 I N 0.695 121.205 120.570 -0.099 0.000 2.226 622 I HA -0.268 3.903 4.170 0.001 0.000 0.245 622 I C 2.354 178.395 176.117 -0.125 0.000 1.100 622 I CA 1.598 62.792 61.300 -0.176 0.000 1.374 622 I CB -0.339 37.428 38.000 -0.389 0.000 1.057 622 I HN 0.335 nan 8.210 nan 0.000 0.413 623 S N 0.156 115.809 115.700 -0.078 0.000 2.474 623 S HA -0.130 4.340 4.470 0.001 0.000 0.235 623 S C 1.310 175.904 174.600 -0.010 0.000 0.997 623 S CA 1.229 59.408 58.200 -0.036 0.000 0.949 623 S CB -0.746 62.455 63.200 0.002 0.000 0.766 623 S HN 0.535 nan 8.310 nan 0.000 0.517 624 N N 1.215 119.910 118.700 -0.007 0.000 2.280 624 N HA 0.205 4.946 4.740 0.001 0.000 0.192 624 N C 0.275 175.792 175.510 0.011 0.000 1.109 624 N CA 0.158 53.213 53.050 0.009 0.000 0.855 624 N CB 0.861 39.357 38.487 0.015 0.000 0.974 624 N HN 0.485 nan 8.380 nan 0.000 0.482 625 V N -0.756 119.158 119.914 -0.000 0.000 3.139 625 V HA 0.135 4.256 4.120 0.001 0.000 0.307 625 V C 0.382 176.498 176.094 0.036 0.000 1.095 625 V CA -0.626 61.684 62.300 0.018 0.000 1.160 625 V CB 0.683 32.511 31.823 0.009 0.000 1.003 625 V HN -0.027 nan 8.190 nan 0.000 0.489 626 K N 2.989 123.438 120.400 0.081 0.000 2.322 626 K HA 0.518 4.838 4.320 0.001 0.000 0.283 626 K C -0.189 176.452 176.600 0.069 0.000 1.042 626 K CA -0.036 56.331 56.287 0.132 0.000 0.958 626 K CB 1.157 33.799 32.500 0.237 0.000 0.984 626 K HN 1.045 nan 8.250 nan 0.000 0.473 627 V N -0.270 119.611 119.914 -0.054 0.000 2.960 627 V HA 0.448 4.569 4.120 0.001 0.000 0.315 627 V C 0.096 175.861 176.094 -0.549 0.000 1.087 627 V CA -1.285 60.816 62.300 -0.331 0.000 0.982 627 V CB 1.980 33.702 31.823 -0.168 0.000 1.039 627 V HN 0.653 nan 8.190 nan 0.000 0.437 628 N N 4.005 122.174 118.700 -0.886 0.000 2.438 628 N HA 0.237 4.978 4.740 0.001 0.000 0.267 628 N C -1.477 173.946 175.510 -0.145 0.000 1.222 628 N CA -1.605 51.162 53.050 -0.471 0.000 0.930 628 N CB 1.453 39.722 38.487 -0.363 0.000 1.083 628 N HN 0.613 nan 8.380 nan 0.000 0.476 629 P HA -0.067 nan 4.420 nan 0.000 0.230 629 P C 0.324 177.623 177.300 -0.001 0.000 1.158 629 P CA 1.075 64.175 63.100 -0.000 0.000 0.769 629 P CB 0.377 32.097 31.700 0.034 0.000 0.807 630 K N -0.515 119.886 120.400 0.002 0.000 2.400 630 K HA 0.054 4.374 4.320 0.001 0.000 0.194 630 K C 1.486 178.085 176.600 -0.002 0.000 1.033 630 K CA 1.488 57.779 56.287 0.007 0.000 1.021 630 K CB 0.008 32.520 32.500 0.020 0.000 0.808 630 K HN 0.279 nan 8.250 nan 0.000 0.505 631 T N -3.780 110.762 114.554 -0.020 0.000 3.028 631 T HA 0.049 4.400 4.350 0.001 0.000 0.262 631 T C 0.061 174.749 174.700 -0.021 0.000 0.916 631 T CA -0.300 61.792 62.100 -0.014 0.000 0.873 631 T CB 0.329 69.187 68.868 -0.016 0.000 1.232 631 T HN -0.025 nan 8.240 nan 0.000 0.529 632 D N 0.972 121.341 120.400 -0.051 0.000 3.012 632 D HA -0.138 4.502 4.640 0.001 0.000 0.222 632 D C -0.007 176.249 176.300 -0.074 0.000 1.167 632 D CA 0.969 54.934 54.000 -0.058 0.000 0.854 632 D CB -0.926 39.862 40.800 -0.021 0.000 1.107 632 D HN 0.602 nan 8.370 nan 0.000 0.421 633 K N 1.065 121.404 120.400 -0.101 0.000 2.227 633 K HA 0.376 4.697 4.320 0.001 0.000 0.280 633 K C -2.691 173.799 176.600 -0.184 0.000 1.041 633 K CA -1.593 54.642 56.287 -0.087 0.000 0.905 633 K CB 1.308 33.782 32.500 -0.043 0.000 1.068 633 K HN -0.280 nan 8.250 nan 0.000 0.470 634 P HA -0.057 nan 4.420 nan 0.000 0.265 634 P C -0.371 176.872 177.300 -0.095 0.000 1.193 634 P CA 0.157 63.196 63.100 -0.102 0.000 0.765 634 P CB 0.254 31.958 31.700 0.007 0.000 0.823 635 Y N 0.621 120.941 120.300 0.033 0.000 2.224 635 Y HA -0.120 4.431 4.550 0.001 0.000 0.289 635 Y C 1.074 176.992 175.900 0.032 0.000 1.146 635 Y CA 1.419 59.536 58.100 0.029 0.000 1.182 635 Y CB -0.307 38.167 38.460 0.023 0.000 0.983 635 Y HN 0.372 nan 8.280 nan 0.000 0.524 636 E N 0.663 120.972 120.200 0.182 0.000 2.179 636 E HA 0.143 4.493 4.350 0.001 0.000 0.275 636 E C -1.105 175.551 176.600 0.094 0.000 0.945 636 E CA -0.828 55.643 56.400 0.118 0.000 0.792 636 E CB 0.932 30.691 29.700 0.098 0.000 1.125 636 E HN 0.019 nan 8.360 nan 0.000 0.397 637 D N 1.675 122.128 120.400 0.088 0.000 2.424 637 D HA 0.084 4.724 4.640 0.001 0.000 0.244 637 D C -0.605 175.762 176.300 0.112 0.000 1.134 637 D CA 0.131 54.189 54.000 0.096 0.000 0.881 637 D CB 1.058 41.909 40.800 0.085 0.000 1.191 637 D HN 0.003 nan 8.370 nan 0.000 0.445 638 V N 2.130 122.136 119.914 0.155 0.000 2.417 638 V HA 0.382 4.502 4.120 0.001 0.000 0.291 638 V C 0.288 176.580 176.094 0.331 0.000 1.024 638 V CA -0.571 61.848 62.300 0.199 0.000 0.861 638 V CB 1.733 33.645 31.823 0.149 0.000 0.985 638 V HN 0.412 nan 8.190 nan 0.000 0.436 639 S N 4.480 120.345 115.700 0.275 0.000 2.532 639 S HA 0.664 5.134 4.470 0.001 0.000 0.301 639 S C -0.265 174.493 174.600 0.264 0.000 1.083 639 S CA -0.516 57.816 58.200 0.221 0.000 1.025 639 S CB 1.585 64.870 63.200 0.142 0.000 1.056 639 S HN 0.557 nan 8.310 nan 0.000 0.494 640 I N 3.466 124.135 120.570 0.165 0.000 2.452 640 I HA 0.142 4.313 4.170 0.001 0.000 0.287 640 I C 0.949 177.144 176.117 0.129 0.000 1.079 640 I CA -0.014 61.379 61.300 0.154 0.000 1.387 640 I CB 0.491 38.534 38.000 0.071 0.000 1.404 640 I HN 0.698 nan 8.210 nan 0.000 0.522 641 I N 5.525 126.182 120.570 0.145 0.000 2.206 641 I HA -0.104 4.067 4.170 0.001 0.000 0.239 641 I C 0.876 177.047 176.117 0.089 0.000 1.078 641 I CA 0.978 62.342 61.300 0.105 0.000 1.367 641 I CB -0.174 37.885 38.000 0.099 0.000 1.078 641 I HN 0.767 nan 8.210 nan 0.000 0.413 642 N N 0.171 118.954 118.700 0.138 0.000 3.020 642 N HA 0.393 5.134 4.740 0.001 0.000 0.248 642 N C -1.417 174.205 175.510 0.187 0.000 1.480 642 N CA -0.625 52.500 53.050 0.126 0.000 0.874 642 N CB 2.024 40.561 38.487 0.083 0.000 1.433 642 N HN -0.028 nan 8.380 nan 0.000 0.530 643 I N 0.521 121.159 120.570 0.113 0.000 2.447 643 I HA 0.253 4.423 4.170 0.001 0.000 0.287 643 I C -0.539 175.595 176.117 0.028 0.000 1.023 643 I CA -0.542 60.777 61.300 0.032 0.000 1.083 643 I CB 2.167 40.119 38.000 -0.080 0.000 1.245 643 I HN 0.396 nan 8.210 nan 0.000 0.434 644 T N 5.681 120.255 114.554 0.033 0.000 2.753 644 T HA 0.333 4.684 4.350 0.001 0.000 0.297 644 T C 0.019 174.711 174.700 -0.014 0.000 0.981 644 T CA -0.384 61.744 62.100 0.047 0.000 0.956 644 T CB 1.080 70.052 68.868 0.173 0.000 0.936 644 T HN 0.166 nan 8.240 nan 0.000 0.463 645 V N 5.006 124.910 119.914 -0.017 0.000 2.461 645 V HA 0.276 4.397 4.120 0.001 0.000 0.275 645 V C 0.877 176.968 176.094 -0.005 0.000 1.047 645 V CA -0.693 61.599 62.300 -0.012 0.000 0.955 645 V CB 0.960 32.768 31.823 -0.025 0.000 0.988 645 V HN 0.744 nan 8.190 nan 0.000 0.471 646 K N 0.000 120.399 120.400 -0.001 0.000 2.780 646 K HA 0.000 4.321 4.320 0.001 0.000 0.191 646 K CA 0.000 56.288 56.287 0.001 0.000 0.838 646 K CB 0.000 32.501 32.500 0.002 0.000 1.064 646 K HN 0.000 nan 8.250 nan 0.000 0.543