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 1cm0_1_A DATA FIRST_RESID 492 DATA SEQUENCE KVIEFHVVGN SLNQKPNKKI LMWLVGLQNV FSHQLPRMPK EYITRLVFDP DATA SEQUENCE KHKTLALIKD GRVIGGICFR MFPSQGFTEI VFCAVTSNEQ VKGYGTHLMN DATA SEQUENCE HLKEYHIKHD ILNFLTYADE YAIGYFKKQG FSKEIKIPKT KYVGYIKDYE DATA SEQUENCE GATLMGCELN PRI 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 492 K HA 0.000 nan 4.320 nan 0.000 0.191 492 K C 0.000 176.592 176.600 -0.013 0.000 0.988 492 K CA 0.000 56.294 56.287 0.011 0.000 0.838 492 K CB 0.000 32.510 32.500 0.016 0.000 1.064 493 V N 2.766 122.660 119.914 -0.033 0.000 2.294 493 V HA 0.335 4.456 4.120 0.001 0.000 0.258 493 V C 0.593 176.620 176.094 -0.112 0.000 1.080 493 V CA -0.749 61.519 62.300 -0.053 0.000 1.128 493 V CB -0.348 31.454 31.823 -0.035 0.000 1.323 493 V HN 0.453 nan 8.190 nan 0.000 0.498 494 I N 0.110 120.591 120.570 -0.147 0.000 2.488 494 I HA 0.898 5.069 4.170 0.001 0.000 0.299 494 I C -0.088 175.835 176.117 -0.323 0.000 0.984 494 I CA -0.280 60.852 61.300 -0.280 0.000 1.250 494 I CB 1.698 39.518 38.000 -0.301 0.000 1.389 494 I HN 0.600 nan 8.210 nan 0.000 0.488 495 E N 3.969 123.865 120.200 -0.505 0.000 2.392 495 E HA 0.521 4.871 4.350 0.001 0.000 0.279 495 E C -1.996 174.086 176.600 -0.863 0.000 0.964 495 E CA -0.816 55.261 56.400 -0.539 0.000 0.777 495 E CB 1.838 31.314 29.700 -0.374 0.000 1.249 495 E HN 0.525 nan 8.360 nan 0.000 0.449 496 F N 0.980 120.566 119.950 -0.607 0.000 2.480 496 F HA 0.513 5.041 4.527 0.000 0.000 0.329 496 F C 0.009 175.412 175.800 -0.661 0.000 1.091 496 F CA -0.313 57.352 58.000 -0.558 0.000 0.972 496 F CB 1.693 40.348 39.000 -0.575 0.000 1.150 496 F HN 0.383 nan 8.300 nan 0.000 0.467 497 H N 1.249 120.348 119.070 0.049 0.000 3.029 497 H HA 0.403 4.960 4.556 0.001 0.000 0.358 497 H C -1.352 174.016 175.328 0.067 0.000 1.129 497 H CA -0.737 55.341 56.048 0.050 0.000 1.230 497 H CB 2.057 31.790 29.762 -0.048 0.000 1.827 497 H HN 0.270 nan 8.280 nan 0.000 0.530 498 V N 3.807 123.855 119.914 0.223 0.000 2.333 498 V HA 0.282 4.403 4.120 0.001 0.000 0.274 498 V C 0.400 176.568 176.094 0.125 0.000 1.028 498 V CA -0.645 61.732 62.300 0.129 0.000 0.851 498 V CB 1.113 32.973 31.823 0.062 0.000 1.000 498 V HN 0.523 nan 8.190 nan 0.000 0.456 499 V N 2.751 122.716 119.914 0.085 0.000 2.815 499 V HA 1.136 5.256 4.120 0.001 0.000 0.314 499 V C 0.107 176.185 176.094 -0.026 0.000 1.064 499 V CA -0.177 62.160 62.300 0.063 0.000 0.952 499 V CB 1.713 33.608 31.823 0.120 0.000 1.020 499 V HN 0.944 nan 8.190 nan 0.000 0.439 500 G N 1.053 109.825 108.800 -0.047 0.000 2.623 500 G HA2 0.357 4.317 3.960 0.001 0.000 0.290 500 G HA3 0.357 4.317 3.960 0.001 0.000 0.290 500 G C -1.428 173.415 174.900 -0.096 0.000 1.437 500 G CA -0.674 44.370 45.100 -0.093 0.000 0.798 500 G HN 0.993 nan 8.290 nan 0.000 0.488 501 N N 0.891 119.532 118.700 -0.098 0.000 3.301 501 N HA 0.242 4.983 4.740 0.001 0.000 0.289 501 N C 0.187 175.699 175.510 0.003 0.000 1.343 501 N CA -0.335 52.688 53.050 -0.045 0.000 1.136 501 N CB 0.198 38.683 38.487 -0.004 0.000 1.402 501 N HN 0.304 nan 8.380 nan 0.000 0.516 502 S N 1.393 117.091 115.700 -0.004 0.000 2.566 502 S HA 0.034 4.504 4.470 0.001 0.000 0.280 502 S C 1.843 176.453 174.600 0.017 0.000 1.343 502 S CA -0.389 57.814 58.200 0.006 0.000 1.036 502 S CB 1.058 64.260 63.200 0.005 0.000 0.866 502 S HN 0.429 nan 8.310 nan 0.000 0.526 503 L N 1.825 123.058 121.223 0.017 0.000 2.056 503 L HA -0.163 4.178 4.340 0.001 0.000 0.207 503 L C 1.805 178.684 176.870 0.016 0.000 1.078 503 L CA 1.147 55.999 54.840 0.020 0.000 0.749 503 L CB -0.960 41.109 42.059 0.017 0.000 0.901 503 L HN 0.683 nan 8.230 nan 0.000 0.433 504 N N 0.702 119.409 118.700 0.013 0.000 2.019 504 N HA -0.228 4.512 4.740 0.001 0.000 0.182 504 N C 0.703 176.218 175.510 0.010 0.000 1.142 504 N CA 0.393 53.450 53.050 0.011 0.000 0.960 504 N CB -0.527 37.967 38.487 0.011 0.000 1.003 504 N HN 0.156 nan 8.380 nan 0.000 0.417 505 Q N 0.797 120.602 119.800 0.007 0.000 2.423 505 Q HA 0.099 4.439 4.340 0.001 0.000 0.235 505 Q C -0.390 175.611 176.000 0.001 0.000 1.100 505 Q CA -0.493 55.312 55.803 0.003 0.000 0.908 505 Q CB 0.265 29.004 28.738 0.001 0.000 1.312 505 Q HN 0.556 nan 8.270 nan 0.000 0.497 506 K N 2.157 122.559 120.400 0.004 0.000 2.438 506 K HA 0.273 4.594 4.320 0.001 0.000 0.206 506 K C -2.195 174.405 176.600 0.001 0.000 1.081 506 K CA -0.712 55.577 56.287 0.003 0.000 1.053 506 K CB -0.058 32.452 32.500 0.016 0.000 0.908 506 K HN 0.374 nan 8.250 nan 0.000 0.556 507 P HA 0.174 nan 4.420 nan 0.000 0.244 507 P C -1.083 176.202 177.300 -0.026 0.000 1.769 507 P CA 0.029 63.125 63.100 -0.007 0.000 1.102 507 P CB -0.267 31.429 31.700 -0.006 0.000 1.937 508 N N 2.365 121.043 118.700 -0.038 0.000 2.448 508 N HA 0.109 4.850 4.740 0.001 0.000 0.279 508 N C 0.860 176.313 175.510 -0.096 0.000 1.025 508 N CA -0.407 52.599 53.050 -0.073 0.000 0.898 508 N CB 1.555 39.989 38.487 -0.090 0.000 1.303 508 N HN -0.201 nan 8.380 nan 0.000 0.495 509 K N 3.568 123.905 120.400 -0.105 0.000 2.009 509 K HA -0.135 4.185 4.320 0.001 0.000 0.210 509 K C 1.651 178.131 176.600 -0.200 0.000 1.049 509 K CA 1.773 57.989 56.287 -0.118 0.000 0.929 509 K CB -0.015 32.422 32.500 -0.106 0.000 0.714 509 K HN 0.575 nan 8.250 nan 0.000 0.440 510 K N -0.201 120.022 120.400 -0.296 0.000 2.147 510 K HA -0.066 4.254 4.320 0.001 0.000 0.205 510 K C 1.829 178.027 176.600 -0.670 0.000 1.049 510 K CA 1.221 57.184 56.287 -0.540 0.000 0.936 510 K CB -0.020 32.103 32.500 -0.628 0.000 0.722 510 K HN 0.088 nan 8.250 nan 0.000 0.446 511 I N 0.928 121.260 120.570 -0.396 0.000 2.286 511 I HA -0.206 3.964 4.170 0.001 0.000 0.245 511 I C 2.119 178.168 176.117 -0.113 0.000 1.104 511 I CA 0.803 61.972 61.300 -0.218 0.000 1.397 511 I CB -0.825 37.107 38.000 -0.113 0.000 1.072 511 I HN 0.233 nan 8.210 nan 0.000 0.417 512 L N 0.297 121.464 121.223 -0.094 0.000 2.083 512 L HA -0.159 4.181 4.340 0.001 0.000 0.209 512 L C 2.538 179.422 176.870 0.025 0.000 1.083 512 L CA 1.661 56.507 54.840 0.009 0.000 0.752 512 L CB -0.631 41.453 42.059 0.042 0.000 0.899 512 L HN 0.110 nan 8.230 nan 0.000 0.433 513 M N -2.243 117.317 119.600 -0.068 0.000 2.065 513 M HA -0.265 4.216 4.480 0.001 0.000 0.259 513 M C 2.220 178.582 176.300 0.103 0.000 1.069 513 M CA 1.629 56.909 55.300 -0.034 0.000 1.110 513 M CB -1.434 31.071 32.600 -0.158 0.000 1.328 513 M HN 0.340 nan 8.290 nan 0.000 0.405 514 W N 0.951 122.217 121.300 -0.057 0.000 2.363 514 W HA -0.062 4.599 4.660 0.001 0.000 0.296 514 W C 2.385 178.839 176.519 -0.109 0.000 1.212 514 W CA 0.659 57.955 57.345 -0.082 0.000 1.260 514 W CB -1.484 27.928 29.460 -0.080 0.000 1.131 514 W HN 0.243 nan 8.180 nan 0.000 0.530 515 L N -0.630 120.643 121.223 0.082 0.000 2.046 515 L HA -0.223 4.118 4.340 0.001 0.000 0.208 515 L C 2.293 179.187 176.870 0.040 0.000 1.077 515 L CA 0.960 55.734 54.840 -0.111 0.000 0.747 515 L CB -1.316 40.404 42.059 -0.564 0.000 0.896 515 L HN -0.249 nan 8.230 nan 0.000 0.432 516 V N 0.208 120.217 119.914 0.158 0.000 2.295 516 V HA -0.201 3.919 4.120 0.001 0.000 0.246 516 V C 2.653 178.778 176.094 0.052 0.000 1.049 516 V CA 2.007 64.410 62.300 0.171 0.000 1.024 516 V CB -1.327 30.583 31.823 0.146 0.000 0.648 516 V HN 0.570 nan 8.190 nan 0.000 0.447 517 G N -0.362 108.464 108.800 0.043 0.000 2.450 517 G HA2 -0.229 3.731 3.960 0.001 0.000 0.220 517 G HA3 -0.229 3.731 3.960 0.001 0.000 0.220 517 G C 1.603 176.416 174.900 -0.145 0.000 1.130 517 G CA 0.994 46.083 45.100 -0.018 0.000 0.760 517 G HN 0.471 nan 8.290 nan 0.000 0.557 518 L N -0.391 120.724 121.223 -0.179 0.000 2.109 518 L HA -0.039 4.301 4.340 0.001 0.000 0.207 518 L C 2.980 179.580 176.870 -0.451 0.000 1.086 518 L CA 0.990 55.561 54.840 -0.448 0.000 0.760 518 L CB -0.315 41.538 42.059 -0.344 0.000 0.910 518 L HN 0.207 nan 8.230 nan 0.000 0.437 519 Q N 0.710 120.445 119.800 -0.109 0.000 2.124 519 Q HA -0.212 4.129 4.340 0.001 0.000 0.202 519 Q C 1.671 177.585 176.000 -0.143 0.000 0.977 519 Q CA 1.781 57.585 55.803 0.001 0.000 0.850 519 Q CB -0.169 28.638 28.738 0.115 0.000 0.901 519 Q HN 0.636 nan 8.270 nan 0.000 0.429 520 N N -0.815 117.761 118.700 -0.206 0.000 2.080 520 N HA -0.126 4.615 4.740 0.001 0.000 0.189 520 N C 1.968 177.206 175.510 -0.454 0.000 1.036 520 N CA 1.371 54.201 53.050 -0.366 0.000 0.846 520 N CB 0.080 38.448 38.487 -0.197 0.000 1.015 520 N HN 0.021 nan 8.380 nan 0.000 0.423 521 V N 1.227 120.948 119.914 -0.322 0.000 2.332 521 V HA -0.223 3.897 4.120 0.001 0.000 0.248 521 V C 1.833 177.819 176.094 -0.180 0.000 1.055 521 V CA 1.614 63.759 62.300 -0.259 0.000 1.038 521 V CB -0.700 30.923 31.823 -0.333 0.000 0.651 521 V HN 0.202 nan 8.190 nan 0.000 0.450 522 F N 0.283 120.124 119.950 -0.181 0.000 2.113 522 F HA -0.117 4.410 4.527 0.001 0.000 0.297 522 F C 2.832 178.481 175.800 -0.252 0.000 1.103 522 F CA 1.528 59.394 58.000 -0.222 0.000 1.248 522 F CB -1.338 37.446 39.000 -0.360 0.000 0.999 522 F HN 0.079 nan 8.300 nan 0.000 0.475 523 S N -1.087 114.544 115.700 -0.115 0.000 2.382 523 S HA -0.210 4.261 4.470 0.001 0.000 0.228 523 S C 1.853 176.419 174.600 -0.057 0.000 1.027 523 S CA 1.518 59.627 58.200 -0.152 0.000 0.991 523 S CB -0.496 62.566 63.200 -0.230 0.000 0.823 523 S HN 0.554 nan 8.310 nan 0.000 0.469 524 H N -0.586 118.478 119.070 -0.010 0.000 2.470 524 H HA 0.153 4.710 4.556 0.001 0.000 0.289 524 H C 1.899 177.219 175.328 -0.014 0.000 1.033 524 H CA 0.811 56.849 56.048 -0.016 0.000 1.331 524 H CB 0.235 29.982 29.762 -0.024 0.000 1.414 524 H HN 0.318 nan 8.280 nan 0.000 0.545 525 Q N 0.399 120.256 119.800 0.095 0.000 2.408 525 Q HA 0.173 4.513 4.340 0.001 0.000 0.205 525 Q C 0.128 176.153 176.000 0.042 0.000 0.919 525 Q CA 0.411 56.249 55.803 0.058 0.000 0.932 525 Q CB 1.025 29.795 28.738 0.054 0.000 1.058 525 Q HN 0.449 nan 8.270 nan 0.000 0.517 526 L N 1.561 122.808 121.223 0.040 0.000 2.556 526 L HA 0.277 4.617 4.340 0.001 0.000 0.243 526 L C -1.825 175.058 176.870 0.022 0.000 1.331 526 L CA -1.332 53.526 54.840 0.030 0.000 0.927 526 L CB 1.530 43.600 42.059 0.019 0.000 1.219 526 L HN -0.149 nan 8.230 nan 0.000 0.490 527 P HA -0.151 nan 4.420 nan 0.000 0.217 527 P C 1.322 178.636 177.300 0.024 0.000 1.148 527 P CA 1.346 64.457 63.100 0.019 0.000 0.828 527 P CB 0.140 31.837 31.700 -0.004 0.000 0.783 528 R N -1.931 118.588 120.500 0.032 0.000 2.235 528 R HA 0.092 4.432 4.340 0.001 0.000 0.213 528 R C 0.571 176.900 176.300 0.049 0.000 1.059 528 R CA 0.503 56.628 56.100 0.043 0.000 0.997 528 R CB -0.256 30.081 30.300 0.061 0.000 0.884 528 R HN 0.227 nan 8.270 nan 0.000 0.462 529 M N 1.963 121.598 119.600 0.057 0.000 2.077 529 M HA 0.265 4.746 4.480 0.001 0.000 0.348 529 M C -2.292 174.053 176.300 0.074 0.000 1.252 529 M CA -2.811 52.543 55.300 0.090 0.000 1.096 529 M CB 0.830 33.502 32.600 0.120 0.000 1.568 529 M HN -0.292 nan 8.290 nan 0.000 0.456 530 P HA -0.051 nan 4.420 nan 0.000 0.264 530 P C 0.491 177.850 177.300 0.099 0.000 1.179 530 P CA 0.271 63.423 63.100 0.087 0.000 0.763 530 P CB 0.413 32.172 31.700 0.097 0.000 0.806 531 K N 2.261 122.693 120.400 0.054 0.000 2.097 531 K HA -0.206 4.114 4.320 0.001 0.000 0.206 531 K C 1.069 177.694 176.600 0.042 0.000 1.049 531 K CA 1.626 57.928 56.287 0.024 0.000 0.933 531 K CB -0.327 32.180 32.500 0.013 0.000 0.717 531 K HN 0.242 nan 8.250 nan 0.000 0.442 532 E N 0.499 120.741 120.200 0.069 0.000 2.072 532 E HA -0.166 4.185 4.350 0.001 0.000 0.191 532 E C 1.829 178.498 176.600 0.115 0.000 0.985 532 E CA 1.093 57.534 56.400 0.067 0.000 0.801 532 E CB -0.408 29.331 29.700 0.065 0.000 0.750 532 E HN 0.406 nan 8.360 nan 0.000 0.452 533 Y N 1.026 121.358 120.300 0.052 0.000 2.145 533 Y HA -0.200 4.350 4.550 0.001 0.000 0.286 533 Y C 1.820 177.811 175.900 0.153 0.000 1.145 533 Y CA 1.464 59.627 58.100 0.106 0.000 1.148 533 Y CB -0.170 38.376 38.460 0.142 0.000 0.981 533 Y HN -0.019 nan 8.280 nan 0.000 0.507 534 I N -0.912 119.735 120.570 0.129 0.000 2.163 534 I HA -0.367 3.803 4.170 0.001 0.000 0.243 534 I C 2.241 178.390 176.117 0.053 0.000 1.085 534 I CA 1.904 63.171 61.300 -0.056 0.000 1.347 534 I CB -0.813 37.016 38.000 -0.286 0.000 1.044 534 I HN 0.192 nan 8.210 nan 0.000 0.408 535 T N 0.433 115.021 114.554 0.056 0.000 2.720 535 T HA -0.231 4.119 4.350 0.001 0.000 0.268 535 T C 2.071 176.843 174.700 0.120 0.000 1.037 535 T CA 1.312 63.477 62.100 0.108 0.000 1.144 535 T CB -0.310 68.549 68.868 -0.015 0.000 0.864 535 T HN 0.291 nan 8.240 nan 0.000 0.444 536 R N 0.728 121.231 120.500 0.005 0.000 2.073 536 R HA -0.028 4.313 4.340 0.001 0.000 0.234 536 R C 2.351 178.601 176.300 -0.082 0.000 1.134 536 R CA 1.255 57.333 56.100 -0.037 0.000 0.952 536 R CB -0.492 29.758 30.300 -0.084 0.000 0.850 536 R HN 0.401 nan 8.270 nan 0.000 0.433 537 L N 0.338 121.440 121.223 -0.200 0.000 2.109 537 L HA -0.090 4.250 4.340 0.001 0.000 0.207 537 L C 2.524 179.265 176.870 -0.216 0.000 1.086 537 L CA 0.606 55.191 54.840 -0.425 0.000 0.760 537 L CB -0.362 41.353 42.059 -0.573 0.000 0.910 537 L HN 0.029 nan 8.230 nan 0.000 0.437 538 V N -0.493 119.470 119.914 0.081 0.000 2.407 538 V HA -0.262 3.859 4.120 0.001 0.000 0.248 538 V C 1.902 177.999 176.094 0.005 0.000 1.055 538 V CA 1.821 64.198 62.300 0.129 0.000 1.049 538 V CB -0.546 31.432 31.823 0.258 0.000 0.662 538 V HN 0.264 nan 8.190 nan 0.000 0.455 539 F N -0.192 119.750 119.950 -0.014 0.000 2.765 539 F HA 0.236 4.764 4.527 0.001 0.000 0.302 539 F C 0.921 176.710 175.800 -0.019 0.000 1.111 539 F CA -0.765 57.230 58.000 -0.008 0.000 1.359 539 F CB -0.250 38.745 39.000 -0.008 0.000 1.097 539 F HN 0.154 nan 8.300 nan 0.000 0.577 540 D N 2.090 122.538 120.400 0.081 0.000 2.383 540 D HA 0.043 4.683 4.640 0.001 0.000 0.252 540 D C -1.315 175.037 176.300 0.086 0.000 1.166 540 D CA -1.654 52.386 54.000 0.066 0.000 0.879 540 D CB 1.062 41.868 40.800 0.011 0.000 1.164 540 D HN -0.087 nan 8.370 nan 0.000 0.462 541 P HA -0.209 nan 4.420 nan 0.000 0.218 541 P C 0.512 177.815 177.300 0.004 0.000 1.146 541 P CA 1.093 64.211 63.100 0.030 0.000 0.813 541 P CB 0.200 31.917 31.700 0.028 0.000 0.778 542 K N -1.250 119.166 120.400 0.027 0.000 2.432 542 K HA 0.016 4.336 4.320 0.001 0.000 0.196 542 K C 0.939 177.410 176.600 -0.216 0.000 1.038 542 K CA 0.415 56.649 56.287 -0.088 0.000 0.986 542 K CB -0.265 32.175 32.500 -0.099 0.000 0.782 542 K HN 0.487 nan 8.250 nan 0.000 0.485 543 H N 1.076 120.047 119.070 -0.166 0.000 2.463 543 H HA 0.304 4.861 4.556 0.001 0.000 0.332 543 H C 0.060 175.195 175.328 -0.322 0.000 1.127 543 H CA -0.407 55.497 56.048 -0.241 0.000 1.238 543 H CB 1.494 31.152 29.762 -0.172 0.000 1.478 543 H HN -0.268 nan 8.280 nan 0.000 0.499 544 K N 1.733 121.826 120.400 -0.513 0.000 2.385 544 K HA 0.411 4.732 4.320 0.001 0.000 0.248 544 K C -0.581 175.587 176.600 -0.721 0.000 0.955 544 K CA -0.732 55.167 56.287 -0.646 0.000 0.816 544 K CB 2.402 34.384 32.500 -0.863 0.000 1.250 544 K HN 0.537 nan 8.250 nan 0.000 0.434 545 T N 1.722 116.107 114.554 -0.282 0.000 2.879 545 T HA 0.292 4.642 4.350 0.001 0.000 0.290 545 T C -0.887 173.901 174.700 0.147 0.000 0.993 545 T CA -0.630 61.479 62.100 0.014 0.000 0.975 545 T CB 1.088 70.045 68.868 0.149 0.000 0.981 545 T HN 0.312 nan 8.240 nan 0.000 0.439 546 L N 4.276 125.695 121.223 0.327 0.000 2.261 546 L HA 0.753 5.093 4.340 0.001 0.000 0.289 546 L C 0.059 177.047 176.870 0.198 0.000 1.059 546 L CA -0.258 54.748 54.840 0.277 0.000 0.816 546 L CB -0.310 41.936 42.059 0.312 0.000 1.191 546 L HN 0.744 nan 8.230 nan 0.000 0.431 547 A N 5.122 127.988 122.820 0.077 0.000 2.306 547 A HA 0.634 4.955 4.320 0.001 0.000 0.314 547 A C -0.998 176.449 177.584 -0.229 0.000 1.164 547 A CA -0.619 51.358 52.037 -0.100 0.000 0.822 547 A CB 0.889 19.740 19.000 -0.248 0.000 1.130 547 A HN 0.726 nan 8.150 nan 0.000 0.496 548 L N 3.792 124.816 121.223 -0.331 0.000 2.280 548 L HA 0.512 4.852 4.340 0.001 0.000 0.287 548 L C -0.945 175.583 176.870 -0.569 0.000 1.023 548 L CA -0.311 54.189 54.840 -0.566 0.000 0.819 548 L CB 0.842 42.614 42.059 -0.477 0.000 1.212 548 L HN 0.516 nan 8.230 nan 0.000 0.420 549 I N 5.064 125.254 120.570 -0.632 0.000 2.354 549 I HA 0.382 4.552 4.170 0.001 0.000 0.292 549 I C -0.157 175.717 176.117 -0.405 0.000 0.989 549 I CA -0.532 60.456 61.300 -0.520 0.000 1.188 549 I CB 1.364 39.037 38.000 -0.544 0.000 1.342 549 I HN 0.629 nan 8.210 nan 0.000 0.457 550 K N 6.220 126.433 120.400 -0.312 0.000 2.483 550 K HA 0.262 4.582 4.320 0.001 0.000 0.256 550 K C -0.876 175.645 176.600 -0.131 0.000 0.961 550 K CA -0.289 55.851 56.287 -0.246 0.000 0.873 550 K CB 0.766 33.093 32.500 -0.288 0.000 1.107 550 K HN 0.507 nan 8.250 nan 0.000 0.432 551 D N 3.810 124.159 120.400 -0.085 0.000 2.705 551 D HA -0.182 4.459 4.640 0.001 0.000 0.240 551 D C 0.730 177.033 176.300 0.005 0.000 1.137 551 D CA 1.791 55.773 54.000 -0.031 0.000 0.677 551 D CB -1.202 39.581 40.800 -0.029 0.000 1.049 551 D HN 1.091 nan 8.370 nan 0.000 0.427 552 G N -0.990 107.834 108.800 0.039 0.000 2.245 552 G HA2 -0.379 3.581 3.960 0.001 0.000 0.264 552 G HA3 -0.379 3.581 3.960 0.001 0.000 0.264 552 G C 0.392 175.395 174.900 0.172 0.000 0.985 552 G CA 0.575 45.758 45.100 0.140 0.000 0.625 552 G HN 0.429 nan 8.290 nan 0.000 0.536 553 R N -0.007 120.514 120.500 0.034 0.000 2.604 553 R HA 0.611 4.952 4.340 0.001 0.000 0.287 553 R C 0.138 176.354 176.300 -0.139 0.000 0.970 553 R CA -0.902 55.201 56.100 0.006 0.000 0.946 553 R CB 1.482 31.773 30.300 -0.015 0.000 1.127 553 R HN 0.138 nan 8.270 nan 0.000 0.473 554 V N 4.767 124.589 119.914 -0.152 0.000 2.479 554 V HA 0.060 4.181 4.120 0.001 0.000 0.281 554 V C 1.596 177.553 176.094 -0.228 0.000 1.031 554 V CA 0.342 62.475 62.300 -0.279 0.000 1.038 554 V CB 0.401 32.081 31.823 -0.237 0.000 0.981 554 V HN 0.757 nan 8.190 nan 0.000 0.478 555 I N 2.088 122.492 120.570 -0.277 0.000 4.154 555 I HA 0.753 4.924 4.170 0.001 0.000 0.334 555 I C 0.611 176.600 176.117 -0.213 0.000 1.371 555 I CA 0.128 61.289 61.300 -0.231 0.000 1.110 555 I CB 0.643 38.478 38.000 -0.275 0.000 1.085 555 I HN 0.638 nan 8.210 nan 0.000 0.398 556 G N -0.195 108.462 108.800 -0.239 0.000 2.328 556 G HA2 0.562 4.522 3.960 0.001 0.000 0.295 556 G HA3 0.562 4.522 3.960 0.001 0.000 0.295 556 G C -1.158 173.652 174.900 -0.150 0.000 1.413 556 G CA -0.178 44.822 45.100 -0.167 0.000 0.817 556 G HN 0.515 nan 8.290 nan 0.000 0.546 557 G N -1.450 107.354 108.800 0.006 0.000 2.356 557 G HA2 0.603 4.564 3.960 0.001 0.000 0.294 557 G HA3 0.603 4.564 3.960 0.001 0.000 0.294 557 G C -1.916 173.248 174.900 0.441 0.000 1.423 557 G CA -0.581 44.612 45.100 0.155 0.000 0.806 557 G HN 0.989 nan 8.290 nan 0.000 0.527 558 I N 0.390 121.233 120.570 0.454 0.000 2.500 558 I HA 0.316 4.487 4.170 0.001 0.000 0.286 558 I C -0.356 176.022 176.117 0.434 0.000 1.063 558 I CA -0.640 60.904 61.300 0.407 0.000 1.062 558 I CB 1.954 40.129 38.000 0.292 0.000 1.223 558 I HN 0.615 nan 8.210 nan 0.000 0.435 559 C N 8.378 127.840 119.300 0.270 0.000 2.435 559 C HA 0.734 5.195 4.460 0.001 0.000 0.375 559 C C -0.219 174.848 174.990 0.129 0.000 1.281 559 C CA -0.327 58.776 59.018 0.141 0.000 1.963 559 C CB -0.768 26.994 27.740 0.037 0.000 2.490 559 C HN 0.636 nan 8.230 nan 0.000 0.557 560 F N 4.477 124.455 119.950 0.046 0.000 2.626 560 F HA 0.728 5.256 4.527 0.001 0.000 0.311 560 F C -0.676 175.092 175.800 -0.053 0.000 1.088 560 F CA -1.173 56.827 58.000 0.000 0.000 0.949 560 F CB 1.021 40.019 39.000 -0.004 0.000 1.322 560 F HN 0.343 nan 8.300 nan 0.000 0.461 561 R N 3.431 123.973 120.500 0.071 0.000 2.371 561 R HA 0.437 4.777 4.340 0.001 0.000 0.312 561 R C -1.350 174.852 176.300 -0.163 0.000 0.980 561 R CA -0.811 55.105 56.100 -0.306 0.000 0.867 561 R CB 1.408 31.386 30.300 -0.536 0.000 1.163 561 R HN 0.975 nan 8.270 nan 0.000 0.492 562 M N 4.163 123.690 119.600 -0.121 0.000 2.217 562 M HA 0.250 4.730 4.480 0.001 0.000 0.354 562 M C -0.425 175.578 176.300 -0.495 0.000 1.225 562 M CA 0.506 55.761 55.300 -0.076 0.000 1.137 562 M CB 0.539 33.175 32.600 0.059 0.000 1.576 562 M HN 0.319 nan 8.290 nan 0.000 0.461 563 F N 3.802 123.580 119.950 -0.286 0.000 2.531 563 F HA 0.293 4.821 4.527 0.001 0.000 0.333 563 F C -1.538 174.082 175.800 -0.300 0.000 1.292 563 F CA -1.579 56.172 58.000 -0.415 0.000 1.184 563 F CB 0.297 38.735 39.000 -0.936 0.000 1.426 563 F HN 0.444 nan 8.300 nan 0.000 0.559 564 P HA -0.189 nan 4.420 nan 0.000 0.216 564 P C 1.465 178.769 177.300 0.008 0.000 1.150 564 P CA 1.412 64.510 63.100 -0.003 0.000 0.843 564 P CB 0.397 32.093 31.700 -0.007 0.000 0.787 565 S N -0.098 115.609 115.700 0.011 0.000 2.382 565 S HA -0.113 4.357 4.470 0.001 0.000 0.228 565 S C 1.874 176.469 174.600 -0.008 0.000 1.027 565 S CA 1.102 59.310 58.200 0.014 0.000 0.991 565 S CB -0.524 62.698 63.200 0.038 0.000 0.823 565 S HN 0.258 nan 8.310 nan 0.000 0.469 566 Q N -0.101 119.671 119.800 -0.048 0.000 2.425 566 Q HA 0.229 4.570 4.340 0.001 0.000 0.204 566 Q C 1.325 177.408 176.000 0.138 0.000 0.933 566 Q CA 0.590 56.384 55.803 -0.014 0.000 0.939 566 Q CB -0.208 28.470 28.738 -0.101 0.000 1.044 566 Q HN 0.597 nan 8.270 nan 0.000 0.513 567 G N 1.724 110.575 108.800 0.085 0.000 2.198 567 G HA2 -0.271 3.689 3.960 0.001 0.000 0.257 567 G HA3 -0.271 3.689 3.960 0.001 0.000 0.257 567 G C -0.171 174.876 174.900 0.245 0.000 1.042 567 G CA 0.692 45.869 45.100 0.128 0.000 0.791 567 G HN 0.395 nan 8.290 nan 0.000 0.502 568 F N -1.977 118.053 119.950 0.134 0.000 2.686 568 F HA 0.840 5.368 4.527 0.001 0.000 0.311 568 F C -0.626 175.363 175.800 0.315 0.000 1.128 568 F CA -0.994 57.110 58.000 0.172 0.000 0.946 568 F CB 1.094 40.155 39.000 0.102 0.000 1.336 568 F HN 0.111 nan 8.300 nan 0.000 0.457 569 T N 1.145 116.023 114.554 0.540 0.000 2.861 569 T HA 0.296 4.647 4.350 0.001 0.000 0.287 569 T C -1.499 173.533 174.700 0.554 0.000 1.003 569 T CA -0.550 61.811 62.100 0.435 0.000 0.977 569 T CB 1.624 70.672 68.868 0.299 0.000 0.996 569 T HN 0.767 nan 8.240 nan 0.000 0.448 570 E N 3.119 123.628 120.200 0.514 0.000 2.115 570 E HA 0.301 4.651 4.350 0.001 0.000 0.282 570 E C -0.767 175.974 176.600 0.234 0.000 0.987 570 E CA -0.689 55.981 56.400 0.449 0.000 0.797 570 E CB 0.406 30.456 29.700 0.583 0.000 1.086 570 E HN 0.303 nan 8.360 nan 0.000 0.397 571 I N 5.779 126.417 120.570 0.114 0.000 2.379 571 I HA -0.026 4.145 4.170 0.001 0.000 0.290 571 I C 0.909 177.025 176.117 -0.002 0.000 1.063 571 I CA 0.220 61.538 61.300 0.030 0.000 1.351 571 I CB 1.218 39.204 38.000 -0.023 0.000 1.410 571 I HN 0.521 nan 8.210 nan 0.000 0.505 572 V N 6.388 126.253 119.914 -0.081 0.000 2.403 572 V HA 0.147 4.268 4.120 0.001 0.000 0.239 572 V C 0.138 175.850 176.094 -0.638 0.000 1.041 572 V CA 1.001 63.066 62.300 -0.392 0.000 1.051 572 V CB -0.247 31.258 31.823 -0.531 0.000 0.704 572 V HN 0.410 nan 8.190 nan 0.000 0.472 573 F N -0.998 118.813 119.950 -0.231 0.000 2.576 573 F HA 0.704 5.232 4.527 0.001 0.000 0.313 573 F C -0.438 175.171 175.800 -0.319 0.000 1.078 573 F CA -1.398 56.323 58.000 -0.465 0.000 0.921 573 F CB 1.419 39.684 39.000 -1.224 0.000 1.232 573 F HN -0.057 nan 8.300 nan 0.000 0.459 574 C N 1.642 120.997 119.300 0.092 0.000 2.880 574 C HA 0.998 5.458 4.460 0.001 0.000 0.320 574 C C -0.525 174.593 174.990 0.214 0.000 1.176 574 C CA -1.049 58.085 59.018 0.194 0.000 1.390 574 C CB 0.861 28.654 27.740 0.088 0.000 1.846 574 C HN 1.161 nan 8.230 nan 0.000 0.478 575 A N 1.590 124.562 122.820 0.254 0.000 2.550 575 A HA 0.767 5.088 4.320 0.001 0.000 0.295 575 A C -2.023 175.595 177.584 0.057 0.000 1.001 575 A CA -0.396 51.718 52.037 0.128 0.000 0.660 575 A CB 0.532 19.665 19.000 0.221 0.000 1.308 575 A HN 1.009 nan 8.150 nan 0.000 0.426 576 V N 0.913 120.825 119.914 -0.003 0.000 2.638 576 V HA 0.636 4.756 4.120 0.001 0.000 0.306 576 V C 0.755 176.838 176.094 -0.019 0.000 1.052 576 V CA -0.153 62.140 62.300 -0.012 0.000 0.885 576 V CB 1.901 33.740 31.823 0.026 0.000 0.999 576 V HN 1.213 nan 8.190 nan 0.000 0.424 577 T N 2.445 116.976 114.554 -0.039 0.000 2.939 577 T HA -0.019 4.331 4.350 0.001 0.000 0.319 577 T C 1.568 176.268 174.700 -0.001 0.000 1.082 577 T CA 1.129 63.215 62.100 -0.023 0.000 1.133 577 T CB 0.899 69.743 68.868 -0.040 0.000 1.019 577 T HN 0.900 nan 8.240 nan 0.000 0.548 578 S N 3.015 118.717 115.700 0.004 0.000 2.374 578 S HA -0.150 4.320 4.470 0.001 0.000 0.227 578 S C 1.918 176.523 174.600 0.009 0.000 1.037 578 S CA 1.744 59.946 58.200 0.003 0.000 1.024 578 S CB -0.403 62.795 63.200 -0.003 0.000 0.861 578 S HN 0.788 nan 8.310 nan 0.000 0.456 579 N N 0.813 119.519 118.700 0.009 0.000 2.459 579 N HA 0.006 4.746 4.740 0.001 0.000 0.181 579 N C 0.999 176.535 175.510 0.043 0.000 1.046 579 N CA 0.623 53.683 53.050 0.017 0.000 0.904 579 N CB -0.164 38.328 38.487 0.009 0.000 0.964 579 N HN 0.462 nan 8.380 nan 0.000 0.444 580 E N 0.592 120.829 120.200 0.062 0.000 2.463 580 E HA 0.104 4.455 4.350 0.001 0.000 0.193 580 E C 0.339 177.053 176.600 0.189 0.000 1.041 580 E CA -0.054 56.438 56.400 0.154 0.000 0.879 580 E CB 0.318 30.094 29.700 0.128 0.000 0.997 580 E HN 0.473 nan 8.360 nan 0.000 0.478 581 Q N 0.119 119.972 119.800 0.088 0.000 2.584 581 Q HA 0.090 4.431 4.340 0.001 0.000 0.218 581 Q C 0.766 176.777 176.000 0.020 0.000 1.079 581 Q CA 0.459 56.295 55.803 0.054 0.000 1.008 581 Q CB 1.015 29.763 28.738 0.016 0.000 1.267 581 Q HN 0.087 nan 8.270 nan 0.000 0.586 582 V N -2.349 117.564 119.914 -0.001 0.000 5.043 582 V HA -0.325 3.795 4.120 0.001 0.000 0.267 582 V C -0.089 175.967 176.094 -0.064 0.000 0.597 582 V CA 2.076 64.363 62.300 -0.022 0.000 0.703 582 V CB -1.955 29.862 31.823 -0.011 0.000 0.558 582 V HN 0.903 nan 8.190 nan 0.000 1.038 583 K N 0.304 120.624 120.400 -0.132 0.000 2.438 583 K HA 0.562 4.882 4.320 0.001 0.000 0.206 583 K C 1.429 177.805 176.600 -0.374 0.000 1.081 583 K CA 0.248 56.372 56.287 -0.270 0.000 1.053 583 K CB 1.202 33.462 32.500 -0.401 0.000 0.908 583 K HN 1.387 nan 8.250 nan 0.000 0.556 584 G N 1.024 109.677 108.800 -0.245 0.000 2.157 584 G HA2 -0.295 3.665 3.960 0.001 0.000 0.239 584 G HA3 -0.295 3.665 3.960 0.001 0.000 0.239 584 G C 0.420 175.221 174.900 -0.165 0.000 0.982 584 G CA 0.024 44.980 45.100 -0.239 0.000 0.650 584 G HN 0.202 nan 8.290 nan 0.000 0.527 585 Y N 0.669 121.016 120.300 0.079 0.000 2.263 585 Y HA 0.140 4.691 4.550 0.001 0.000 0.292 585 Y C 2.897 178.876 175.900 0.132 0.000 1.130 585 Y CA 1.643 59.826 58.100 0.139 0.000 1.179 585 Y CB -0.822 37.675 38.460 0.062 0.000 0.998 585 Y HN 0.250 nan 8.280 nan 0.000 0.532 586 G N -1.180 107.757 108.800 0.228 0.000 2.422 586 G HA2 -0.222 3.738 3.960 0.001 0.000 0.218 586 G HA3 -0.222 3.738 3.960 0.001 0.000 0.218 586 G C 1.728 176.783 174.900 0.258 0.000 1.146 586 G CA 1.651 46.868 45.100 0.196 0.000 0.769 586 G HN 0.348 nan 8.290 nan 0.000 0.547 587 T N 0.039 114.691 114.554 0.163 0.000 2.857 587 T HA -0.025 4.326 4.350 0.001 0.000 0.266 587 T C 2.109 176.876 174.700 0.111 0.000 1.048 587 T CA 0.975 63.124 62.100 0.081 0.000 1.139 587 T CB -0.278 68.543 68.868 -0.079 0.000 0.874 587 T HN 0.303 nan 8.240 nan 0.000 0.455 588 H N 0.513 119.715 119.070 0.220 0.000 2.387 588 H HA 0.067 4.623 4.556 0.001 0.000 0.299 588 H C 2.188 177.685 175.328 0.282 0.000 1.090 588 H CA 0.760 56.962 56.048 0.256 0.000 1.332 588 H CB -0.481 29.492 29.762 0.352 0.000 1.386 588 H HN 0.154 nan 8.280 nan 0.000 0.516 589 L N 0.333 121.831 121.223 0.458 0.000 2.017 589 L HA -0.145 4.196 4.340 0.001 0.000 0.208 589 L C 2.513 179.550 176.870 0.279 0.000 1.073 589 L CA 1.455 56.544 54.840 0.414 0.000 0.745 589 L CB -0.643 41.630 42.059 0.357 0.000 0.894 589 L HN 0.144 nan 8.230 nan 0.000 0.432 590 M N -0.686 119.072 119.600 0.263 0.000 2.175 590 M HA -0.172 4.308 4.480 0.001 0.000 0.264 590 M C 1.916 178.364 176.300 0.246 0.000 1.063 590 M CA 1.642 57.097 55.300 0.258 0.000 1.119 590 M CB -0.680 32.081 32.600 0.269 0.000 1.377 590 M HN 0.341 nan 8.290 nan 0.000 0.415 591 N N -1.583 117.241 118.700 0.206 0.000 2.120 591 N HA -0.219 4.521 4.740 0.001 0.000 0.188 591 N C 1.737 177.328 175.510 0.134 0.000 1.024 591 N CA 1.272 54.419 53.050 0.162 0.000 0.852 591 N CB -0.273 38.312 38.487 0.163 0.000 1.003 591 N HN 0.482 nan 8.380 nan 0.000 0.424 592 H N 0.983 120.036 119.070 -0.029 0.000 2.357 592 H HA 0.051 4.607 4.556 0.001 0.000 0.301 592 H C 2.105 177.423 175.328 -0.017 0.000 1.082 592 H CA 0.988 56.928 56.048 -0.180 0.000 1.342 592 H CB -0.172 29.175 29.762 -0.692 0.000 1.389 592 H HN 0.105 nan 8.280 nan 0.000 0.511 593 L N 0.415 121.718 121.223 0.133 0.000 2.083 593 L HA -0.182 4.159 4.340 0.001 0.000 0.209 593 L C 1.907 179.019 176.870 0.403 0.000 1.083 593 L CA 1.747 56.701 54.840 0.190 0.000 0.752 593 L CB -0.389 41.747 42.059 0.128 0.000 0.899 593 L HN 0.359 nan 8.230 nan 0.000 0.433 594 K N -0.205 120.393 120.400 0.330 0.000 2.002 594 K HA -0.194 4.127 4.320 0.001 0.000 0.209 594 K C 1.874 178.543 176.600 0.116 0.000 1.048 594 K CA 1.631 58.045 56.287 0.211 0.000 0.930 594 K CB -0.092 32.460 32.500 0.087 0.000 0.714 594 K HN 0.389 nan 8.250 nan 0.000 0.438 595 E N -0.229 120.001 120.200 0.049 0.000 2.153 595 E HA -0.232 4.119 4.350 0.001 0.000 0.194 595 E C 1.876 178.475 176.600 -0.002 0.000 0.988 595 E CA 1.134 57.525 56.400 -0.015 0.000 0.811 595 E CB -0.134 29.525 29.700 -0.068 0.000 0.746 595 E HN 0.357 nan 8.360 nan 0.000 0.466 596 Y N 0.766 120.996 120.300 -0.117 0.000 2.200 596 Y HA -0.227 4.323 4.550 0.001 0.000 0.290 596 Y C 1.974 177.882 175.900 0.014 0.000 1.137 596 Y CA 1.897 59.943 58.100 -0.090 0.000 1.163 596 Y CB -0.183 38.198 38.460 -0.132 0.000 0.988 596 Y HN 0.064 nan 8.280 nan 0.000 0.518 597 H N -0.375 118.761 119.070 0.109 0.000 2.462 597 H HA -0.050 4.507 4.556 0.001 0.000 0.292 597 H C 2.189 177.492 175.328 -0.042 0.000 1.049 597 H CA 1.882 57.953 56.048 0.039 0.000 1.334 597 H CB -0.206 29.630 29.762 0.124 0.000 1.404 597 H HN 0.376 nan 8.280 nan 0.000 0.544 598 I N 0.324 120.902 120.570 0.012 0.000 2.226 598 I HA -0.245 3.925 4.170 0.001 0.000 0.245 598 I C 1.799 177.850 176.117 -0.110 0.000 1.100 598 I CA 1.061 62.329 61.300 -0.054 0.000 1.374 598 I CB -0.052 37.910 38.000 -0.063 0.000 1.057 598 I HN 0.140 nan 8.210 nan 0.000 0.413 599 K N -0.092 120.199 120.400 -0.181 0.000 2.362 599 K HA -0.101 4.220 4.320 0.001 0.000 0.200 599 K C 1.459 177.797 176.600 -0.437 0.000 1.046 599 K CA 1.169 57.277 56.287 -0.299 0.000 0.952 599 K CB -0.461 31.820 32.500 -0.366 0.000 0.753 599 K HN 0.511 nan 8.250 nan 0.000 0.466 600 H N -0.013 118.895 119.070 -0.270 0.000 2.549 600 H HA 0.020 4.576 4.556 0.001 0.000 0.279 600 H C -0.254 174.996 175.328 -0.130 0.000 1.018 600 H CA -0.069 55.838 56.048 -0.235 0.000 1.175 600 H CB 0.460 30.012 29.762 -0.349 0.000 1.485 600 H HN 0.117 nan 8.280 nan 0.000 0.543 601 D N 0.816 121.194 120.400 -0.037 0.000 2.837 601 D HA -0.187 4.454 4.640 0.001 0.000 0.230 601 D C -0.431 175.881 176.300 0.019 0.000 1.152 601 D CA 0.344 54.333 54.000 -0.020 0.000 0.736 601 D CB -1.586 39.198 40.800 -0.027 0.000 1.084 601 D HN 0.428 nan 8.370 nan 0.000 0.429 602 I N 1.040 121.645 120.570 0.059 0.000 2.328 602 I HA 0.170 4.340 4.170 0.001 0.000 0.287 602 I C 1.148 177.286 176.117 0.036 0.000 1.012 602 I CA -0.614 60.750 61.300 0.107 0.000 1.195 602 I CB 1.144 39.293 38.000 0.249 0.000 1.350 602 I HN -0.021 nan 8.210 nan 0.000 0.464 603 L N 5.829 127.036 121.223 -0.027 0.000 2.818 603 L HA 0.370 4.710 4.340 0.001 0.000 0.243 603 L C -0.179 176.567 176.870 -0.207 0.000 1.185 603 L CA -0.018 54.736 54.840 -0.143 0.000 0.988 603 L CB -0.560 41.435 42.059 -0.107 0.000 1.292 603 L HN 0.546 nan 8.230 nan 0.000 0.519 604 N N 0.397 119.023 118.700 -0.122 0.000 2.295 604 N HA 0.459 5.200 4.740 0.001 0.000 0.293 604 N C -1.465 174.106 175.510 0.102 0.000 1.040 604 N CA -0.342 52.656 53.050 -0.086 0.000 0.840 604 N CB 2.611 41.119 38.487 0.035 0.000 1.468 604 N HN -0.184 nan 8.380 nan 0.000 0.478 605 F N 1.678 121.564 119.950 -0.107 0.000 2.482 605 F HA 0.555 5.082 4.527 0.001 0.000 0.331 605 F C 0.094 175.891 175.800 -0.005 0.000 1.115 605 F CA -0.776 57.206 58.000 -0.032 0.000 0.955 605 F CB 1.133 40.078 39.000 -0.092 0.000 1.136 605 F HN 0.132 nan 8.300 nan 0.000 0.452 606 L N 2.509 123.896 121.223 0.274 0.000 2.385 606 L HA 0.721 5.061 4.340 0.001 0.000 0.273 606 L C -0.196 176.703 176.870 0.049 0.000 0.990 606 L CA -0.363 54.493 54.840 0.027 0.000 0.821 606 L CB 2.544 44.466 42.059 -0.228 0.000 1.279 606 L HN 0.593 nan 8.230 nan 0.000 0.412 607 T N 0.821 115.303 114.554 -0.120 0.000 2.885 607 T HA 0.442 4.793 4.350 0.001 0.000 0.322 607 T C -1.739 172.746 174.700 -0.359 0.000 1.387 607 T CA -0.375 61.607 62.100 -0.197 0.000 1.041 607 T CB 0.993 69.611 68.868 -0.415 0.000 1.287 607 T HN 0.252 nan 8.240 nan 0.000 0.491 608 Y N 2.201 122.381 120.300 -0.199 0.000 2.504 608 Y HA 0.610 5.161 4.550 0.001 0.000 0.339 608 Y C 0.759 176.512 175.900 -0.245 0.000 0.974 608 Y CA -0.558 57.455 58.100 -0.145 0.000 1.232 608 Y CB 0.911 39.400 38.460 0.047 0.000 1.108 608 Y HN 0.772 nan 8.280 nan 0.000 0.509 609 A N 3.514 126.195 122.820 -0.232 0.000 2.401 609 A HA 0.146 4.467 4.320 0.001 0.000 0.259 609 A C 0.123 177.731 177.584 0.039 0.000 1.103 609 A CA -0.597 51.338 52.037 -0.169 0.000 0.789 609 A CB 0.198 19.044 19.000 -0.258 0.000 1.035 609 A HN 0.718 nan 8.150 nan 0.000 0.491 610 D N 1.680 122.155 120.400 0.124 0.000 2.362 610 D HA 0.019 4.660 4.640 0.001 0.000 0.242 610 D C 0.857 177.232 176.300 0.125 0.000 1.132 610 D CA -0.037 54.047 54.000 0.141 0.000 0.907 610 D CB 0.728 41.639 40.800 0.185 0.000 1.195 610 D HN 0.660 nan 8.370 nan 0.000 0.429 611 E N 1.757 121.993 120.200 0.059 0.000 2.130 611 E HA -0.248 4.103 4.350 0.001 0.000 0.196 611 E C 1.251 177.770 176.600 -0.135 0.000 0.998 611 E CA 1.406 57.748 56.400 -0.096 0.000 0.806 611 E CB -0.222 29.317 29.700 -0.267 0.000 0.738 611 E HN 0.603 nan 8.360 nan 0.000 0.459 612 Y N -0.622 119.721 120.300 0.071 0.000 2.529 612 Y HA 0.163 4.713 4.550 0.001 0.000 0.290 612 Y C 1.833 177.781 175.900 0.080 0.000 1.177 612 Y CA 0.441 58.579 58.100 0.063 0.000 1.305 612 Y CB 0.348 38.836 38.460 0.045 0.000 1.047 612 Y HN 0.063 nan 8.280 nan 0.000 0.522 613 A N -0.942 122.017 122.820 0.231 0.000 2.192 613 A HA 0.161 4.482 4.320 0.001 0.000 0.208 613 A C 1.855 179.630 177.584 0.319 0.000 1.220 613 A CA -0.087 52.094 52.037 0.240 0.000 0.900 613 A CB -0.368 18.808 19.000 0.295 0.000 0.937 613 A HN 0.359 nan 8.150 nan 0.000 0.487 614 I N 0.587 121.313 120.570 0.260 0.000 2.143 614 I HA -0.334 3.836 4.170 0.001 0.000 0.245 614 I C 2.686 178.921 176.117 0.196 0.000 1.068 614 I CA 1.632 63.069 61.300 0.227 0.000 1.326 614 I CB -0.582 37.476 38.000 0.097 0.000 1.028 614 I HN 0.404 nan 8.210 nan 0.000 0.412 615 G N -0.388 108.494 108.800 0.137 0.000 2.469 615 G HA2 -0.346 3.615 3.960 0.001 0.000 0.220 615 G HA3 -0.346 3.615 3.960 0.001 0.000 0.220 615 G C 1.590 176.542 174.900 0.087 0.000 1.136 615 G CA 1.026 46.185 45.100 0.098 0.000 0.759 615 G HN 0.410 nan 8.290 nan 0.000 0.562 616 Y N 0.605 120.897 120.300 -0.014 0.000 2.163 616 Y HA 0.001 4.552 4.550 0.001 0.000 0.288 616 Y C 2.414 178.215 175.900 -0.166 0.000 1.136 616 Y CA 1.363 59.385 58.100 -0.129 0.000 1.147 616 Y CB -0.335 37.965 38.460 -0.266 0.000 0.987 616 Y HN 0.164 nan 8.280 nan 0.000 0.509 617 F N 0.686 120.584 119.950 -0.087 0.000 2.202 617 F HA -0.186 4.342 4.527 0.001 0.000 0.301 617 F C 2.286 178.062 175.800 -0.040 0.000 1.082 617 F CA 1.705 59.561 58.000 -0.239 0.000 1.313 617 F CB -0.437 38.331 39.000 -0.387 0.000 1.024 617 F HN -0.029 nan 8.300 nan 0.000 0.495 618 K N -0.014 120.471 120.400 0.142 0.000 2.057 618 K HA -0.197 4.123 4.320 0.001 0.000 0.206 618 K C 2.014 178.630 176.600 0.026 0.000 1.050 618 K CA 1.200 57.555 56.287 0.113 0.000 0.935 618 K CB -0.214 32.329 32.500 0.072 0.000 0.715 618 K HN -0.025 nan 8.250 nan 0.000 0.439 619 K N 0.950 121.294 120.400 -0.094 0.000 2.280 619 K HA -0.101 4.220 4.320 0.001 0.000 0.202 619 K C 1.241 177.747 176.600 -0.156 0.000 1.047 619 K CA 1.144 57.339 56.287 -0.154 0.000 0.942 619 K CB 0.253 32.595 32.500 -0.264 0.000 0.739 619 K HN 0.038 nan 8.250 nan 0.000 0.457 620 Q N -0.988 118.739 119.800 -0.122 0.000 2.201 620 Q HA 0.235 4.575 4.340 0.001 0.000 0.217 620 Q C 0.507 176.636 176.000 0.216 0.000 0.860 620 Q CA 0.541 56.365 55.803 0.035 0.000 0.984 620 Q CB 0.904 29.678 28.738 0.061 0.000 1.095 620 Q HN 0.409 nan 8.270 nan 0.000 0.477 621 G N 0.804 109.687 108.800 0.139 0.000 2.148 621 G HA2 -0.280 3.681 3.960 0.001 0.000 0.254 621 G HA3 -0.280 3.681 3.960 0.001 0.000 0.254 621 G C -0.152 174.798 174.900 0.082 0.000 0.981 621 G CA -0.132 45.013 45.100 0.074 0.000 0.670 621 G HN 0.268 nan 8.290 nan 0.000 0.528 622 F N 0.752 120.734 119.950 0.053 0.000 2.370 622 F HA 0.750 5.277 4.527 0.001 0.000 0.324 622 F C 0.860 176.667 175.800 0.011 0.000 1.116 622 F CA -0.001 58.031 58.000 0.054 0.000 1.123 622 F CB 1.915 40.991 39.000 0.126 0.000 1.238 622 F HN 0.143 nan 8.300 nan 0.000 0.536 623 S N 0.286 116.073 115.700 0.146 0.000 2.556 623 S HA 0.352 4.822 4.470 0.001 0.000 0.271 623 S C 0.150 174.758 174.600 0.014 0.000 1.135 623 S CA -0.826 57.409 58.200 0.058 0.000 0.858 623 S CB 1.539 64.742 63.200 0.006 0.000 1.114 623 S HN 0.646 nan 8.310 nan 0.000 0.468 624 K N 1.015 121.414 120.400 -0.002 0.000 2.439 624 K HA 0.079 4.400 4.320 0.001 0.000 0.197 624 K C -0.157 176.419 176.600 -0.041 0.000 1.041 624 K CA 0.687 56.956 56.287 -0.031 0.000 0.970 624 K CB 0.040 32.529 32.500 -0.019 0.000 0.773 624 K HN 0.566 nan 8.250 nan 0.000 0.479 625 E N 1.927 122.108 120.200 -0.033 0.000 2.001 625 E HA 0.099 4.449 4.350 0.001 0.000 0.279 625 E C -0.575 175.993 176.600 -0.054 0.000 1.045 625 E CA -0.341 56.038 56.400 -0.034 0.000 0.833 625 E CB 0.724 30.408 29.700 -0.026 0.000 1.077 625 E HN 0.018 nan 8.360 nan 0.000 0.397 626 I N 4.098 124.631 120.570 -0.061 0.000 2.436 626 I HA -0.033 4.138 4.170 0.001 0.000 0.289 626 I C 1.305 177.392 176.117 -0.050 0.000 1.083 626 I CA 0.105 61.352 61.300 -0.089 0.000 1.372 626 I CB 0.528 38.466 38.000 -0.104 0.000 1.408 626 I HN 0.358 nan 8.210 nan 0.000 0.516 627 K N 5.388 125.746 120.400 -0.071 0.000 2.365 627 K HA 0.192 4.513 4.320 0.001 0.000 0.197 627 K C 0.629 177.211 176.600 -0.030 0.000 1.042 627 K CA 0.359 56.616 56.287 -0.050 0.000 0.987 627 K CB 0.538 32.997 32.500 -0.068 0.000 0.779 627 K HN 0.574 nan 8.250 nan 0.000 0.484 628 I N 2.323 122.875 120.570 -0.030 0.000 2.499 628 I HA 0.200 4.370 4.170 0.001 0.000 0.296 628 I C -2.451 173.728 176.117 0.102 0.000 0.992 628 I CA -2.507 58.800 61.300 0.012 0.000 1.297 628 I CB 1.541 39.522 38.000 -0.032 0.000 1.410 628 I HN -0.152 nan 8.210 nan 0.000 0.507 629 P HA 0.156 nan 4.420 nan 0.000 0.271 629 P C -0.193 177.058 177.300 -0.082 0.000 1.226 629 P CA -0.157 62.953 63.100 0.016 0.000 0.765 629 P CB 0.594 32.287 31.700 -0.011 0.000 0.835 630 K N 1.281 121.544 120.400 -0.228 0.000 2.089 630 K HA -0.198 4.123 4.320 0.001 0.000 0.210 630 K C 1.730 177.989 176.600 -0.567 0.000 1.048 630 K CA 2.251 58.099 56.287 -0.732 0.000 0.926 630 K CB -0.780 31.470 32.500 -0.416 0.000 0.714 630 K HN 0.620 nan 8.250 nan 0.000 0.448 631 T N -0.611 113.797 114.554 -0.244 0.000 3.052 631 T HA -0.068 4.282 4.350 0.001 0.000 0.270 631 T C 1.431 176.098 174.700 -0.054 0.000 1.147 631 T CA 0.887 62.919 62.100 -0.114 0.000 1.089 631 T CB 0.038 68.876 68.868 -0.051 0.000 0.875 631 T HN 0.029 nan 8.240 nan 0.000 0.541 632 K N 0.348 120.684 120.400 -0.107 0.000 2.308 632 K HA 0.173 4.494 4.320 0.001 0.000 0.197 632 K C 1.692 178.271 176.600 -0.035 0.000 1.049 632 K CA 0.799 57.059 56.287 -0.045 0.000 0.991 632 K CB -0.034 32.479 32.500 0.022 0.000 0.836 632 K HN 0.774 nan 8.250 nan 0.000 0.500 633 Y N -1.152 119.065 120.300 -0.139 0.000 2.581 633 Y HA 0.324 4.875 4.550 0.001 0.000 0.271 633 Y C 0.645 176.605 175.900 0.101 0.000 1.100 633 Y CA -0.774 57.201 58.100 -0.208 0.000 1.281 633 Y CB -0.280 37.724 38.460 -0.760 0.000 1.237 633 Y HN -0.376 nan 8.280 nan 0.000 0.514 634 V N 3.334 123.085 119.914 -0.271 0.000 2.493 634 V HA 0.309 4.429 4.120 0.001 0.000 0.292 634 V C 1.260 177.367 176.094 0.022 0.000 1.016 634 V CA 1.525 63.765 62.300 -0.099 0.000 1.097 634 V CB 0.068 31.747 31.823 -0.240 0.000 0.947 634 V HN 0.915 nan 8.190 nan 0.000 0.479 635 G N 4.055 112.860 108.800 0.008 0.000 2.213 635 G HA2 -0.311 3.650 3.960 0.001 0.000 0.236 635 G HA3 -0.311 3.650 3.960 0.001 0.000 0.236 635 G C 0.371 175.113 174.900 -0.264 0.000 0.991 635 G CA 0.557 45.573 45.100 -0.140 0.000 0.629 635 G HN 0.690 nan 8.290 nan 0.000 0.517 636 Y N 0.669 120.963 120.300 -0.010 0.000 2.506 636 Y HA 0.447 4.998 4.550 0.001 0.000 0.287 636 Y C 2.079 177.944 175.900 -0.059 0.000 1.147 636 Y CA 0.493 58.516 58.100 -0.129 0.000 1.241 636 Y CB 0.121 38.348 38.460 -0.388 0.000 1.279 636 Y HN 0.509 nan 8.280 nan 0.000 0.527 637 I N -0.255 120.453 120.570 0.231 0.000 2.713 637 I HA 0.332 4.502 4.170 0.001 0.000 0.300 637 I C -0.493 175.768 176.117 0.241 0.000 1.009 637 I CA -0.994 60.498 61.300 0.320 0.000 1.305 637 I CB 1.142 39.381 38.000 0.398 0.000 1.430 637 I HN -0.098 nan 8.210 nan 0.000 0.546 638 K N 2.778 123.312 120.400 0.223 0.000 2.249 638 K HA 0.162 4.483 4.320 0.001 0.000 0.280 638 K C -0.725 175.743 176.600 -0.220 0.000 1.033 638 K CA -0.439 55.836 56.287 -0.020 0.000 0.946 638 K CB 0.650 33.099 32.500 -0.085 0.000 1.005 638 K HN 0.542 nan 8.250 nan 0.000 0.469 639 D N 2.918 123.083 120.400 -0.391 0.000 2.359 639 D HA 0.057 4.698 4.640 0.001 0.000 0.230 639 D C -1.114 174.711 176.300 -0.792 0.000 1.118 639 D CA -0.437 53.160 54.000 -0.672 0.000 0.844 639 D CB 0.300 40.935 40.800 -0.276 0.000 1.059 639 D HN 0.298 nan 8.370 nan 0.000 0.493 640 Y N 3.270 123.019 120.300 -0.919 0.000 2.650 640 Y HA 0.128 4.678 4.550 0.001 0.000 0.343 640 Y C 1.785 177.515 175.900 -0.283 0.000 1.078 640 Y CA -0.450 57.397 58.100 -0.421 0.000 1.356 640 Y CB 0.524 38.838 38.460 -0.242 0.000 1.204 640 Y HN 0.400 nan 8.280 nan 0.000 0.508 641 E N 2.020 122.149 120.200 -0.118 0.000 2.169 641 E HA -0.271 4.080 4.350 0.001 0.000 0.202 641 E C 2.030 178.657 176.600 0.046 0.000 1.016 641 E CA 1.453 57.836 56.400 -0.029 0.000 0.817 641 E CB -0.062 29.615 29.700 -0.039 0.000 0.736 641 E HN 0.953 nan 8.360 nan 0.000 0.462 642 G N 0.397 109.237 108.800 0.066 0.000 2.650 642 G HA2 0.180 4.141 3.960 0.001 0.000 0.214 642 G HA3 0.180 4.141 3.960 0.001 0.000 0.214 642 G C 0.447 175.415 174.900 0.114 0.000 1.136 642 G CA 0.478 45.628 45.100 0.083 0.000 0.789 642 G HN 0.315 nan 8.290 nan 0.000 0.536 643 A N -0.151 122.772 122.820 0.172 0.000 2.282 643 A HA 0.760 5.081 4.320 0.001 0.000 0.324 643 A C 0.241 177.977 177.584 0.252 0.000 1.119 643 A CA 0.030 52.188 52.037 0.202 0.000 0.880 643 A CB 0.798 19.933 19.000 0.225 0.000 1.294 643 A HN 0.433 nan 8.150 nan 0.000 0.493 644 T N -0.723 113.914 114.554 0.139 0.000 2.758 644 T HA 0.504 4.854 4.350 0.001 0.000 0.285 644 T C -0.330 174.279 174.700 -0.151 0.000 0.981 644 T CA -0.505 61.620 62.100 0.042 0.000 0.965 644 T CB 0.544 69.412 68.868 0.000 0.000 0.927 644 T HN 0.738 nan 8.240 nan 0.000 0.448 645 L N 4.195 125.208 121.223 -0.351 0.000 2.499 645 L HA 0.445 4.786 4.340 0.001 0.000 0.273 645 L C -0.379 176.251 176.870 -0.399 0.000 1.195 645 L CA 0.727 55.124 54.840 -0.739 0.000 0.882 645 L CB -0.159 41.446 42.059 -0.758 0.000 1.133 645 L HN 0.776 nan 8.230 nan 0.000 0.483 646 M N 4.129 123.497 119.600 -0.386 0.000 2.501 646 M HA 0.589 5.069 4.480 0.001 0.000 0.293 646 M C -0.076 176.196 176.300 -0.047 0.000 1.192 646 M CA -0.560 54.639 55.300 -0.169 0.000 0.886 646 M CB 2.261 34.776 32.600 -0.142 0.000 1.710 646 M HN 0.705 nan 8.290 nan 0.000 0.457 647 G N 0.395 109.191 108.800 -0.005 0.000 2.519 647 G HA2 0.699 4.660 3.960 0.001 0.000 0.307 647 G HA3 0.699 4.660 3.960 0.001 0.000 0.307 647 G C -2.081 172.672 174.900 -0.245 0.000 1.266 647 G CA -0.494 44.552 45.100 -0.090 0.000 0.970 647 G HN 0.838 nan 8.290 nan 0.000 0.481 648 C N 1.024 120.027 119.300 -0.495 0.000 2.535 648 C HA 0.685 5.145 4.460 0.001 0.000 0.319 648 C C -0.644 174.071 174.990 -0.457 0.000 1.171 648 C CA -0.733 57.870 59.018 -0.692 0.000 1.394 648 C CB 1.143 27.999 27.740 -1.475 0.000 1.990 648 C HN 0.722 nan 8.230 nan 0.000 0.466 649 E N 3.579 123.575 120.200 -0.340 0.000 2.175 649 E HA 0.468 4.818 4.350 0.001 0.000 0.278 649 E C -1.153 175.276 176.600 -0.285 0.000 0.969 649 E CA -0.419 55.822 56.400 -0.266 0.000 0.796 649 E CB 1.642 31.237 29.700 -0.175 0.000 1.104 649 E HN 0.531 nan 8.360 nan 0.000 0.395 650 L N 3.178 124.223 121.223 -0.297 0.000 2.307 650 L HA 0.230 4.571 4.340 0.001 0.000 0.282 650 L C 0.273 177.043 176.870 -0.168 0.000 1.051 650 L CA -0.522 54.157 54.840 -0.269 0.000 0.804 650 L CB 0.628 42.479 42.059 -0.347 0.000 1.197 650 L HN 0.327 nan 8.230 nan 0.000 0.431 651 N N 3.909 122.530 118.700 -0.132 0.000 2.437 651 N HA 0.335 5.076 4.740 0.001 0.000 0.243 651 N C -2.509 172.952 175.510 -0.081 0.000 1.041 651 N CA -1.553 51.441 53.050 -0.093 0.000 0.940 651 N CB 0.591 39.032 38.487 -0.075 0.000 1.133 651 N HN 0.280 nan 8.380 nan 0.000 0.506 652 P HA -0.027 nan 4.420 nan 0.000 0.265 652 P C 0.101 177.369 177.300 -0.054 0.000 1.167 652 P CA 0.246 63.308 63.100 -0.064 0.000 0.760 652 P CB 0.591 32.257 31.700 -0.055 0.000 0.783 653 R N 1.150 121.618 120.500 -0.053 0.000 2.771 653 R HA 0.494 4.834 4.340 0.001 0.000 0.177 653 R C 0.693 176.966 176.300 -0.045 0.000 0.937 653 R CA 0.797 56.871 56.100 -0.044 0.000 1.536 653 R CB 0.036 30.312 30.300 -0.040 0.000 1.696 653 R HN 0.455 nan 8.270 nan 0.000 0.550 654 I N 0.000 120.540 120.570 -0.051 0.000 2.984 654 I HA 0.000 4.170 4.170 0.001 0.000 0.288 654 I CA 0.000 nan 61.300 nan 0.000 1.566 654 I CB 0.000 nan 38.000 nan 0.000 1.214 654 I HN 0.000 nan 8.210 nan 0.000 0.494