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 3blj_1_B DATA FIRST_RESID 459 DATA SEQUENCE NLPEHWTDMN HQLFCMVQLE PGQSEYNTIK DKFTRTCSSY AIEKIERIQN DATA SEQUENCE AFLWQSYQVK KRQMDIKNDH KNNERLLFHG TDADSVPYVN QHGFNRSCAG DATA SEQUENCE KNAVSYGKGT YFAVDASYSA KDTYSKPDSN GRKHMYVVRV LTGVFTKGRA DATA SEQUENCE GLVTPPPKNP HNPTDLFDSV TNNTRSPKLF VVFFDNQAYP EYLITFTA 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 459 N HA 0.000 nan 4.740 nan 0.000 0.220 459 N C 0.000 175.514 175.510 0.006 0.000 1.280 459 N CA 0.000 53.077 53.050 0.044 0.000 0.885 459 N CB 0.000 38.511 38.487 0.040 0.000 1.341 460 L N 0.232 121.384 121.223 -0.119 0.000 2.418 460 L HA 0.587 4.927 4.340 -0.001 0.000 0.265 460 L C -1.844 174.642 176.870 -0.640 0.000 1.143 460 L CA -1.775 52.779 54.840 -0.477 0.000 0.809 460 L CB 0.891 42.725 42.059 -0.375 0.000 1.124 460 L HN 0.292 nan 8.230 nan 0.000 0.456 461 P HA 0.023 nan 4.420 nan 0.000 0.266 461 P C -0.179 176.788 177.300 -0.555 0.000 1.195 461 P CA -0.012 62.562 63.100 -0.877 0.000 0.768 461 P CB 0.605 31.497 31.700 -1.345 0.000 0.838 462 E N 0.704 120.780 120.200 -0.206 0.000 2.427 462 E HA -0.148 4.202 4.350 -0.001 0.000 0.196 462 E C 1.461 178.065 176.600 0.007 0.000 1.028 462 E CA 0.570 56.921 56.400 -0.082 0.000 0.864 462 E CB -0.331 29.354 29.700 -0.024 0.000 0.813 462 E HN 0.563 nan 8.360 nan 0.000 0.514 463 H N -1.655 117.388 119.070 -0.046 0.000 2.539 463 H HA -0.011 4.544 4.556 -0.001 0.000 0.267 463 H C -0.295 175.136 175.328 0.173 0.000 0.982 463 H CA -0.075 56.006 56.048 0.054 0.000 1.146 463 H CB -0.417 29.384 29.762 0.067 0.000 1.382 463 H HN 0.025 nan 8.280 nan 0.000 0.577 464 W N 2.907 123.866 121.300 -0.567 0.000 2.216 464 W HA 0.211 4.870 4.660 -0.001 0.000 0.326 464 W C 0.520 176.887 176.519 -0.253 0.000 1.319 464 W CA -0.592 56.473 57.345 -0.466 0.000 1.213 464 W CB 0.381 29.548 29.460 -0.488 0.000 1.171 464 W HN -0.099 nan 8.180 nan 0.000 0.557 465 T N 3.016 117.540 114.554 -0.049 0.000 2.891 465 T HA -0.178 4.171 4.350 -0.001 0.000 0.296 465 T C -0.094 174.572 174.700 -0.057 0.000 1.025 465 T CA 0.330 62.384 62.100 -0.076 0.000 1.149 465 T CB -0.127 68.653 68.868 -0.146 0.000 1.007 465 T HN 0.301 nan 8.240 nan 0.000 0.528 466 D N 3.081 123.448 120.400 -0.054 0.000 2.401 466 D HA 0.069 4.709 4.640 -0.001 0.000 0.254 466 D C 0.892 177.133 176.300 -0.098 0.000 1.192 466 D CA 0.189 54.148 54.000 -0.067 0.000 0.885 466 D CB 0.504 41.262 40.800 -0.070 0.000 1.147 466 D HN 0.456 nan 8.370 nan 0.000 0.478 467 M N 2.239 121.775 119.600 -0.107 0.000 2.428 467 M HA 0.114 4.593 4.480 -0.001 0.000 0.239 467 M C 0.044 176.268 176.300 -0.128 0.000 1.121 467 M CA -0.261 54.965 55.300 -0.122 0.000 1.019 467 M CB 0.039 32.567 32.600 -0.119 0.000 1.485 467 M HN 0.420 nan 8.290 nan 0.000 0.484 468 N N 2.376 120.957 118.700 -0.198 0.000 2.648 468 N HA -0.194 4.546 4.740 -0.001 0.000 0.265 468 N C -0.443 174.929 175.510 -0.230 0.000 1.100 468 N CA 0.825 53.693 53.050 -0.303 0.000 0.715 468 N CB -1.179 37.230 38.487 -0.131 0.000 0.881 468 N HN 0.615 nan 8.380 nan 0.000 0.548 469 H N -3.390 115.678 119.070 -0.002 0.000 3.612 469 H HA -0.226 4.329 4.556 -0.001 0.000 0.212 469 H C 0.486 175.809 175.328 -0.008 0.000 1.041 469 H CA 1.785 57.836 56.048 0.005 0.000 1.205 469 H CB -1.142 28.625 29.762 0.010 0.000 1.159 469 H HN 0.639 nan 8.280 nan 0.000 0.323 470 Q N 0.164 119.982 119.800 0.030 0.000 2.368 470 Q HA 0.395 4.735 4.340 -0.001 0.000 0.237 470 Q C 1.677 177.654 176.000 -0.039 0.000 0.987 470 Q CA -0.181 55.618 55.803 -0.007 0.000 0.896 470 Q CB 0.833 29.554 28.738 -0.029 0.000 1.241 470 Q HN 0.276 nan 8.270 nan 0.000 0.485 471 L N 0.413 121.588 121.223 -0.079 0.000 2.609 471 L HA 0.328 4.668 4.340 -0.001 0.000 0.230 471 L C -0.153 176.680 176.870 -0.061 0.000 1.087 471 L CA -0.039 54.705 54.840 -0.161 0.000 0.874 471 L CB 0.501 42.291 42.059 -0.447 0.000 1.114 471 L HN 0.469 nan 8.230 nan 0.000 0.488 472 F N 0.238 120.073 119.950 -0.191 0.000 2.591 472 F HA 0.603 5.130 4.527 -0.001 0.000 0.309 472 F C -1.192 174.497 175.800 -0.185 0.000 1.098 472 F CA -1.288 56.597 58.000 -0.192 0.000 0.937 472 F CB 1.732 40.614 39.000 -0.197 0.000 1.250 472 F HN -0.222 nan 8.300 nan 0.000 0.447 473 C N 8.157 126.635 119.300 -1.369 0.000 3.113 473 C HA 0.656 5.115 4.460 -0.001 0.000 0.376 473 C C -1.699 172.632 174.990 -1.098 0.000 1.077 473 C CA -0.844 57.562 59.018 -1.021 0.000 1.253 473 C CB 1.140 28.543 27.740 -0.561 0.000 1.637 473 C HN 0.798 nan 8.230 nan 0.000 0.535 474 M N 5.637 124.804 119.600 -0.723 0.000 2.129 474 M HA 0.440 4.920 4.480 -0.001 0.000 0.348 474 M C -0.489 175.646 176.300 -0.275 0.000 1.116 474 M CA -0.340 54.712 55.300 -0.413 0.000 1.022 474 M CB 1.217 33.714 32.600 -0.172 0.000 1.599 474 M HN 0.466 nan 8.290 nan 0.000 0.449 475 V N 3.695 123.460 119.914 -0.248 0.000 2.357 475 V HA 0.264 4.384 4.120 -0.001 0.000 0.284 475 V C 0.217 176.276 176.094 -0.059 0.000 1.018 475 V CA -0.780 61.422 62.300 -0.164 0.000 0.841 475 V CB 1.582 33.280 31.823 -0.208 0.000 0.991 475 V HN 0.797 nan 8.190 nan 0.000 0.437 476 Q N 4.065 123.849 119.800 -0.026 0.000 2.297 476 Q HA 0.406 4.746 4.340 -0.001 0.000 0.267 476 Q C -0.761 175.276 176.000 0.061 0.000 1.006 476 Q CA -0.101 55.718 55.803 0.027 0.000 0.896 476 Q CB 0.771 29.518 28.738 0.016 0.000 1.186 476 Q HN 0.640 nan 8.270 nan 0.000 0.392 477 L N 2.451 123.755 121.223 0.134 0.000 2.431 477 L HA 0.416 4.755 4.340 -0.001 0.000 0.260 477 L C -0.200 176.757 176.870 0.145 0.000 1.098 477 L CA -0.597 54.355 54.840 0.187 0.000 0.800 477 L CB 1.105 43.340 42.059 0.294 0.000 1.210 477 L HN 0.592 nan 8.230 nan 0.000 0.465 478 E N 0.546 120.777 120.200 0.052 0.000 2.216 478 E HA 0.305 4.654 4.350 -0.001 0.000 0.260 478 E C -2.073 174.307 176.600 -0.366 0.000 0.880 478 E CA -2.170 54.150 56.400 -0.133 0.000 0.765 478 E CB 1.843 31.508 29.700 -0.059 0.000 1.174 478 E HN 0.094 nan 8.360 nan 0.000 0.417 479 P HA -0.128 nan 4.420 nan 0.000 0.219 479 P C 0.984 178.051 177.300 -0.389 0.000 1.144 479 P CA 1.401 63.835 63.100 -1.110 0.000 0.806 479 P CB 0.413 31.619 31.700 -0.825 0.000 0.771 480 G N -1.011 107.662 108.800 -0.211 0.000 2.421 480 G HA2 -0.167 3.793 3.960 -0.001 0.000 0.217 480 G HA3 -0.167 3.793 3.960 -0.001 0.000 0.217 480 G C 0.619 175.507 174.900 -0.020 0.000 1.143 480 G CA 0.064 45.114 45.100 -0.083 0.000 0.784 480 G HN 0.318 nan 8.290 nan 0.000 0.541 481 Q N 0.550 120.348 119.800 -0.004 0.000 2.349 481 Q HA 0.133 4.473 4.340 -0.001 0.000 0.287 481 Q C 1.430 177.482 176.000 0.086 0.000 1.044 481 Q CA 0.106 55.941 55.803 0.053 0.000 0.918 481 Q CB 1.060 29.851 28.738 0.087 0.000 1.242 481 Q HN 0.232 nan 8.270 nan 0.000 0.405 482 S N 1.933 117.672 115.700 0.065 0.000 2.399 482 S HA -0.218 4.251 4.470 -0.001 0.000 0.231 482 S C 1.579 176.214 174.600 0.058 0.000 1.022 482 S CA 1.617 59.852 58.200 0.058 0.000 0.983 482 S CB 0.061 63.284 63.200 0.038 0.000 0.803 482 S HN 0.693 nan 8.310 nan 0.000 0.480 483 E N -0.832 119.410 120.200 0.071 0.000 2.058 483 E HA -0.217 4.132 4.350 -0.001 0.000 0.194 483 E C 1.840 178.433 176.600 -0.011 0.000 0.997 483 E CA 1.522 57.952 56.400 0.050 0.000 0.801 483 E CB -0.355 29.423 29.700 0.129 0.000 0.746 483 E HN 0.792 nan 8.360 nan 0.000 0.450 484 Y N 1.145 121.410 120.300 -0.058 0.000 2.145 484 Y HA -0.183 4.366 4.550 -0.001 0.000 0.286 484 Y C 1.752 177.607 175.900 -0.075 0.000 1.145 484 Y CA 2.254 60.306 58.100 -0.079 0.000 1.148 484 Y CB -0.107 38.331 38.460 -0.036 0.000 0.981 484 Y HN 0.096 nan 8.280 nan 0.000 0.507 485 N N -1.343 117.479 118.700 0.203 0.000 2.270 485 N HA -0.130 4.610 4.740 -0.001 0.000 0.181 485 N C 1.508 177.036 175.510 0.030 0.000 1.016 485 N CA 1.365 54.507 53.050 0.153 0.000 0.870 485 N CB -0.082 38.488 38.487 0.138 0.000 0.979 485 N HN 0.269 nan 8.380 nan 0.000 0.431 486 T N 1.529 116.079 114.554 -0.006 0.000 2.777 486 T HA -0.035 4.315 4.350 -0.001 0.000 0.266 486 T C 1.854 176.520 174.700 -0.056 0.000 1.040 486 T CA 0.640 62.727 62.100 -0.021 0.000 1.141 486 T CB -0.005 68.852 68.868 -0.019 0.000 0.868 486 T HN 0.132 nan 8.240 nan 0.000 0.444 487 I N 1.648 122.118 120.570 -0.167 0.000 2.142 487 I HA -0.111 4.058 4.170 -0.001 0.000 0.240 487 I C 2.435 178.491 176.117 -0.101 0.000 1.078 487 I CA 1.393 62.576 61.300 -0.196 0.000 1.343 487 I CB -1.237 36.496 38.000 -0.444 0.000 1.046 487 I HN 0.272 nan 8.210 nan 0.000 0.405 488 K N 1.082 121.353 120.400 -0.214 0.000 2.034 488 K HA -0.266 4.053 4.320 -0.001 0.000 0.214 488 K C 1.709 178.356 176.600 0.078 0.000 1.051 488 K CA 2.358 58.584 56.287 -0.102 0.000 0.931 488 K CB -0.094 32.351 32.500 -0.090 0.000 0.715 488 K HN 0.225 nan 8.250 nan 0.000 0.446 489 D N 0.346 120.782 120.400 0.059 0.000 2.117 489 D HA -0.163 4.476 4.640 -0.001 0.000 0.197 489 D C 1.807 178.165 176.300 0.098 0.000 0.987 489 D CA 1.049 55.095 54.000 0.076 0.000 0.829 489 D CB -0.109 40.724 40.800 0.056 0.000 0.961 489 D HN 0.319 nan 8.370 nan 0.000 0.460 490 K N -0.290 120.187 120.400 0.128 0.000 2.057 490 K HA -0.156 4.164 4.320 -0.001 0.000 0.207 490 K C 2.155 178.901 176.600 0.242 0.000 1.049 490 K CA 0.696 57.107 56.287 0.208 0.000 0.931 490 K CB -0.268 32.385 32.500 0.255 0.000 0.714 490 K HN 0.074 nan 8.250 nan 0.000 0.440 491 F N 1.732 121.712 119.950 0.049 0.000 2.075 491 F HA -0.222 4.304 4.527 -0.001 0.000 0.297 491 F C 2.354 178.057 175.800 -0.161 0.000 1.113 491 F CA 2.336 60.241 58.000 -0.160 0.000 1.218 491 F CB -0.690 38.200 39.000 -0.183 0.000 0.984 491 F HN 0.128 nan 8.300 nan 0.000 0.472 492 T N -1.766 112.816 114.554 0.046 0.000 3.035 492 T HA -0.081 4.269 4.350 -0.001 0.000 0.268 492 T C 2.113 176.762 174.700 -0.085 0.000 1.109 492 T CA 0.719 62.792 62.100 -0.044 0.000 1.119 492 T CB -0.590 68.335 68.868 0.095 0.000 0.900 492 T HN 0.332 nan 8.240 nan 0.000 0.503 493 R N 1.330 121.796 120.500 -0.056 0.000 2.113 493 R HA -0.156 4.183 4.340 -0.001 0.000 0.244 493 R C 2.365 178.609 176.300 -0.093 0.000 1.142 493 R CA 2.268 58.341 56.100 -0.044 0.000 0.953 493 R CB -0.486 29.813 30.300 -0.002 0.000 0.860 493 R HN 0.706 nan 8.270 nan 0.000 0.438 494 T N -5.286 109.155 114.554 -0.187 0.000 2.975 494 T HA 0.144 4.494 4.350 -0.001 0.000 0.257 494 T C 0.784 175.324 174.700 -0.267 0.000 1.003 494 T CA -0.307 61.676 62.100 -0.195 0.000 0.932 494 T CB 0.317 69.083 68.868 -0.171 0.000 1.087 494 T HN 0.147 nan 8.240 nan 0.000 0.512 495 C N 3.480 122.516 119.300 -0.440 0.000 2.641 495 C HA 0.532 4.992 4.460 -0.001 0.000 0.294 495 C C 2.176 177.012 174.990 -0.257 0.000 1.496 495 C CA -0.269 58.464 59.018 -0.475 0.000 1.672 495 C CB -1.436 25.568 27.740 -1.227 0.000 2.763 495 C HN 0.742 nan 8.230 nan 0.000 0.545 496 S N 0.378 116.002 115.700 -0.128 0.000 2.453 496 S HA -0.120 4.350 4.470 -0.001 0.000 0.231 496 S C 1.853 176.447 174.600 -0.010 0.000 1.005 496 S CA 1.419 59.595 58.200 -0.039 0.000 0.949 496 S CB -0.299 62.881 63.200 -0.033 0.000 0.774 496 S HN 0.724 nan 8.310 nan 0.000 0.510 497 S N -0.402 115.264 115.700 -0.058 0.000 2.522 497 S HA 0.143 4.612 4.470 -0.001 0.000 0.227 497 S C 0.165 174.695 174.600 -0.116 0.000 0.986 497 S CA -0.374 57.756 58.200 -0.118 0.000 0.929 497 S CB -0.538 62.526 63.200 -0.227 0.000 0.769 497 S HN 0.536 nan 8.310 nan 0.000 0.529 498 Y N 1.087 121.436 120.300 0.080 0.000 2.488 498 Y HA 0.702 5.252 4.550 -0.001 0.000 0.325 498 Y C 0.389 176.454 175.900 0.274 0.000 1.204 498 Y CA -0.670 57.566 58.100 0.226 0.000 1.229 498 Y CB 1.502 40.184 38.460 0.370 0.000 1.274 498 Y HN 0.229 nan 8.280 nan 0.000 0.493 499 A N 2.469 125.571 122.820 0.469 0.000 2.356 499 A HA 0.640 4.960 4.320 -0.001 0.000 0.310 499 A C -1.055 176.669 177.584 0.233 0.000 1.075 499 A CA -0.698 51.511 52.037 0.286 0.000 0.746 499 A CB 0.349 19.457 19.000 0.181 0.000 1.221 499 A HN 0.720 nan 8.150 nan 0.000 0.443 500 I N 2.290 122.924 120.570 0.106 0.000 2.471 500 I HA 0.057 4.226 4.170 -0.001 0.000 0.286 500 I C 1.521 177.670 176.117 0.054 0.000 1.079 500 I CA 0.166 61.456 61.300 -0.017 0.000 1.398 500 I CB 1.271 39.152 38.000 -0.198 0.000 1.403 500 I HN 1.054 nan 8.210 nan 0.000 0.530 501 E N 7.351 127.576 120.200 0.042 0.000 2.021 501 E HA -0.068 4.281 4.350 -0.001 0.000 0.189 501 E C 0.062 176.702 176.600 0.066 0.000 0.980 501 E CA 0.935 57.361 56.400 0.043 0.000 0.803 501 E CB 0.428 30.135 29.700 0.012 0.000 0.766 501 E HN 0.677 nan 8.360 nan 0.000 0.449 502 K N -0.648 119.784 120.400 0.052 0.000 2.575 502 K HA 0.450 4.769 4.320 -0.001 0.000 0.279 502 K C -1.354 175.268 176.600 0.036 0.000 0.969 502 K CA -0.732 55.613 56.287 0.097 0.000 0.868 502 K CB 1.238 33.784 32.500 0.076 0.000 1.457 502 K HN -0.025 nan 8.250 nan 0.000 0.426 503 I N 1.373 121.985 120.570 0.070 0.000 2.466 503 I HA 0.297 4.467 4.170 -0.001 0.000 0.289 503 I C -0.903 175.272 176.117 0.097 0.000 1.026 503 I CA -0.685 60.608 61.300 -0.012 0.000 1.078 503 I CB 2.113 39.965 38.000 -0.247 0.000 1.249 503 I HN 0.586 nan 8.210 nan 0.000 0.429 504 E N 5.353 125.618 120.200 0.109 0.000 2.171 504 E HA 0.417 4.767 4.350 -0.001 0.000 0.271 504 E C -0.697 175.987 176.600 0.140 0.000 0.916 504 E CA -0.959 55.499 56.400 0.095 0.000 0.774 504 E CB 2.527 32.249 29.700 0.037 0.000 1.128 504 E HN 0.391 nan 8.360 nan 0.000 0.403 505 R N 3.215 123.760 120.500 0.074 0.000 2.389 505 R HA 0.264 4.604 4.340 -0.001 0.000 0.295 505 R C -0.658 175.462 176.300 -0.301 0.000 1.075 505 R CA -0.235 55.791 56.100 -0.124 0.000 1.005 505 R CB 0.408 30.629 30.300 -0.132 0.000 0.987 505 R HN 0.483 nan 8.270 nan 0.000 0.452 506 I N 4.534 124.896 120.570 -0.348 0.000 2.304 506 I HA 0.126 4.296 4.170 -0.001 0.000 0.291 506 I C -0.085 175.710 176.117 -0.536 0.000 1.018 506 I CA -0.017 61.074 61.300 -0.348 0.000 1.260 506 I CB 1.603 39.504 38.000 -0.166 0.000 1.390 506 I HN 0.456 nan 8.210 nan 0.000 0.475 507 Q N 5.802 125.103 119.800 -0.832 0.000 2.456 507 Q HA 0.310 4.650 4.340 -0.001 0.000 0.252 507 Q C -0.713 174.927 176.000 -0.600 0.000 1.042 507 Q CA -0.487 54.524 55.803 -1.319 0.000 0.766 507 Q CB 1.304 29.069 28.738 -1.623 0.000 1.196 507 Q HN 0.431 nan 8.270 nan 0.000 0.504 508 N N 1.383 120.083 118.700 -0.001 0.000 2.569 508 N HA 0.254 4.993 4.740 -0.001 0.000 0.254 508 N C 0.239 176.045 175.510 0.493 0.000 1.004 508 N CA -0.021 53.209 53.050 0.299 0.000 0.904 508 N CB 1.563 40.281 38.487 0.386 0.000 1.165 508 N HN 0.588 nan 8.380 nan 0.000 0.513 509 A N 3.970 127.002 122.820 0.354 0.000 1.892 509 A HA -0.154 4.165 4.320 -0.001 0.000 0.218 509 A C 1.447 179.379 177.584 0.580 0.000 1.188 509 A CA 1.307 53.609 52.037 0.442 0.000 0.631 509 A CB -0.553 18.597 19.000 0.251 0.000 0.822 509 A HN 0.598 nan 8.150 nan 0.000 0.447 510 F N -0.261 119.847 119.950 0.265 0.000 2.128 510 F HA -0.013 4.514 4.527 -0.001 0.000 0.295 510 F C 2.256 178.195 175.800 0.232 0.000 1.100 510 F CA 0.446 58.568 58.000 0.202 0.000 1.260 510 F CB -1.214 37.868 39.000 0.136 0.000 1.009 510 F HN 0.096 nan 8.300 nan 0.000 0.476 511 L N -1.370 120.152 121.223 0.498 0.000 2.046 511 L HA -0.271 4.068 4.340 -0.001 0.000 0.208 511 L C 2.607 179.786 176.870 0.514 0.000 1.077 511 L CA 1.400 56.519 54.840 0.465 0.000 0.747 511 L CB -0.745 41.593 42.059 0.465 0.000 0.896 511 L HN 0.359 nan 8.230 nan 0.000 0.432 512 W N 1.345 122.852 121.300 0.346 0.000 2.335 512 W HA -0.294 4.366 4.660 -0.001 0.000 0.311 512 W C 2.420 178.976 176.519 0.062 0.000 1.213 512 W CA 2.076 59.401 57.345 -0.034 0.000 1.274 512 W CB -0.252 29.159 29.460 -0.082 0.000 1.148 512 W HN 0.328 nan 8.180 nan 0.000 0.498 513 Q N 0.204 120.104 119.800 0.167 0.000 2.050 513 Q HA -0.187 4.153 4.340 -0.001 0.000 0.202 513 Q C 2.393 178.369 176.000 -0.039 0.000 0.980 513 Q CA 2.453 58.279 55.803 0.038 0.000 0.840 513 Q CB -0.414 28.423 28.738 0.166 0.000 0.898 513 Q HN 0.085 nan 8.270 nan 0.000 0.424 514 S N -0.253 115.475 115.700 0.046 0.000 2.368 514 S HA -0.173 4.297 4.470 -0.001 0.000 0.225 514 S C 1.528 176.121 174.600 -0.011 0.000 1.030 514 S CA 1.246 59.459 58.200 0.022 0.000 0.999 514 S CB -0.500 62.752 63.200 0.086 0.000 0.844 514 S HN 0.525 nan 8.310 nan 0.000 0.459 515 Y N 2.397 122.643 120.300 -0.090 0.000 2.145 515 Y HA -0.193 4.357 4.550 -0.001 0.000 0.286 515 Y C 2.485 178.207 175.900 -0.295 0.000 1.145 515 Y CA 1.694 59.706 58.100 -0.148 0.000 1.148 515 Y CB -0.362 38.036 38.460 -0.103 0.000 0.981 515 Y HN 0.147 nan 8.280 nan 0.000 0.507 516 Q N -0.282 119.259 119.800 -0.432 0.000 2.170 516 Q HA -0.147 4.193 4.340 -0.001 0.000 0.203 516 Q C 2.515 178.294 176.000 -0.370 0.000 0.976 516 Q CA 1.580 57.072 55.803 -0.519 0.000 0.858 516 Q CB -0.773 27.597 28.738 -0.613 0.000 0.907 516 Q HN 0.487 nan 8.270 nan 0.000 0.433 517 V N 1.533 121.284 119.914 -0.271 0.000 2.343 517 V HA -0.256 3.863 4.120 -0.001 0.000 0.247 517 V C 2.230 178.188 176.094 -0.226 0.000 1.051 517 V CA 1.799 63.978 62.300 -0.201 0.000 1.036 517 V CB -0.407 31.333 31.823 -0.139 0.000 0.654 517 V HN 0.356 nan 8.190 nan 0.000 0.451 518 K N 0.036 120.272 120.400 -0.273 0.000 2.148 518 K HA -0.199 4.121 4.320 -0.001 0.000 0.204 518 K C 2.223 178.624 176.600 -0.332 0.000 1.050 518 K CA 1.270 57.393 56.287 -0.273 0.000 0.942 518 K CB -0.172 32.177 32.500 -0.251 0.000 0.724 518 K HN 0.383 nan 8.250 nan 0.000 0.446 519 K N 1.566 121.678 120.400 -0.479 0.000 2.057 519 K HA -0.130 4.190 4.320 -0.001 0.000 0.207 519 K C 2.146 178.594 176.600 -0.253 0.000 1.049 519 K CA 1.160 57.200 56.287 -0.412 0.000 0.931 519 K CB 0.084 32.288 32.500 -0.492 0.000 0.714 519 K HN 0.006 nan 8.250 nan 0.000 0.440 520 R N 0.380 120.742 120.500 -0.231 0.000 2.081 520 R HA -0.149 4.191 4.340 -0.001 0.000 0.235 520 R C 2.525 178.738 176.300 -0.146 0.000 1.131 520 R CA 1.970 57.971 56.100 -0.166 0.000 0.960 520 R CB -0.201 30.010 30.300 -0.148 0.000 0.856 520 R HN 0.406 nan 8.270 nan 0.000 0.436 521 Q N -0.023 119.686 119.800 -0.153 0.000 2.050 521 Q HA -0.171 4.168 4.340 -0.001 0.000 0.202 521 Q C 2.135 178.059 176.000 -0.125 0.000 0.980 521 Q CA 1.595 57.319 55.803 -0.132 0.000 0.840 521 Q CB -0.091 28.565 28.738 -0.136 0.000 0.898 521 Q HN 0.327 nan 8.270 nan 0.000 0.424 522 M N 0.626 120.144 119.600 -0.137 0.000 2.175 522 M HA -0.180 4.300 4.480 -0.001 0.000 0.264 522 M C 0.800 177.037 176.300 -0.104 0.000 1.063 522 M CA 1.406 56.639 55.300 -0.112 0.000 1.119 522 M CB 0.115 32.648 32.600 -0.111 0.000 1.377 522 M HN 0.070 nan 8.290 nan 0.000 0.415 523 D N 0.658 120.987 120.400 -0.118 0.000 2.123 523 D HA -0.156 4.483 4.640 -0.001 0.000 0.196 523 D C 1.845 178.067 176.300 -0.130 0.000 0.992 523 D CA 1.456 55.386 54.000 -0.116 0.000 0.833 523 D CB -0.343 40.388 40.800 -0.115 0.000 0.954 523 D HN 0.440 nan 8.370 nan 0.000 0.455 524 I N 0.724 121.222 120.570 -0.121 0.000 2.163 524 I HA -0.233 3.936 4.170 -0.001 0.000 0.240 524 I C 2.451 178.503 176.117 -0.109 0.000 1.081 524 I CA 1.076 62.306 61.300 -0.116 0.000 1.353 524 I CB -0.131 37.809 38.000 -0.100 0.000 1.054 524 I HN -0.046 nan 8.210 nan 0.000 0.407 525 K N 0.781 121.122 120.400 -0.097 0.000 2.097 525 K HA -0.103 4.216 4.320 -0.001 0.000 0.205 525 K C 0.426 176.978 176.600 -0.080 0.000 1.050 525 K CA 0.987 57.223 56.287 -0.085 0.000 0.938 525 K CB 0.043 32.493 32.500 -0.082 0.000 0.718 525 K HN 0.222 nan 8.250 nan 0.000 0.442 526 N N 1.769 120.421 118.700 -0.080 0.000 2.515 526 N HA 0.003 4.742 4.740 -0.001 0.000 0.279 526 N C -1.076 174.389 175.510 -0.075 0.000 1.164 526 N CA -0.371 52.641 53.050 -0.062 0.000 0.982 526 N CB 1.238 39.700 38.487 -0.041 0.000 1.170 526 N HN 0.113 nan 8.380 nan 0.000 0.474 527 D N 0.760 121.137 120.400 -0.038 0.000 2.453 527 D HA 0.045 4.684 4.640 -0.001 0.000 0.223 527 D C -0.259 176.080 176.300 0.065 0.000 1.183 527 D CA 0.041 54.037 54.000 -0.007 0.000 0.933 527 D CB -0.590 40.230 40.800 0.034 0.000 1.038 527 D HN 0.376 nan 8.370 nan 0.000 0.513 528 H N 1.996 121.054 119.070 -0.020 0.000 2.557 528 H HA -0.183 4.373 4.556 -0.001 0.000 0.319 528 H C -0.007 175.314 175.328 -0.011 0.000 1.102 528 H CA 0.676 56.715 56.048 -0.016 0.000 1.126 528 H CB -0.482 29.272 29.762 -0.013 0.000 1.498 528 H HN 0.388 nan 8.280 nan 0.000 0.411 529 K N 1.246 121.676 120.400 0.050 0.000 2.090 529 K HA 0.222 4.542 4.320 -0.001 0.000 0.249 529 K C 0.948 177.569 176.600 0.036 0.000 0.995 529 K CA -0.709 55.604 56.287 0.042 0.000 0.914 529 K CB 0.881 33.395 32.500 0.024 0.000 1.057 529 K HN 0.218 nan 8.250 nan 0.000 0.462 530 N N 2.658 121.384 118.700 0.043 0.000 2.482 530 N HA 0.052 4.791 4.740 -0.001 0.000 0.242 530 N C -0.069 175.458 175.510 0.028 0.000 1.100 530 N CA -0.009 53.062 53.050 0.034 0.000 0.946 530 N CB 0.440 38.953 38.487 0.043 0.000 1.227 530 N HN 0.314 nan 8.380 nan 0.000 0.508 531 N N 1.211 119.913 118.700 0.003 0.000 2.424 531 N HA -0.044 4.695 4.740 -0.001 0.000 0.178 531 N C 0.057 175.544 175.510 -0.037 0.000 1.060 531 N CA 0.535 53.580 53.050 -0.009 0.000 0.901 531 N CB 0.741 39.207 38.487 -0.035 0.000 0.979 531 N HN 0.652 nan 8.380 nan 0.000 0.451 532 E N 0.624 120.802 120.200 -0.037 0.000 2.199 532 E HA 0.369 4.719 4.350 -0.001 0.000 0.269 532 E C -0.718 175.833 176.600 -0.083 0.000 0.899 532 E CA -0.529 55.844 56.400 -0.044 0.000 0.772 532 E CB 1.560 31.272 29.700 0.021 0.000 1.155 532 E HN -0.041 nan 8.360 nan 0.000 0.408 533 R N 2.391 122.795 120.500 -0.161 0.000 2.892 533 R HA 0.505 4.844 4.340 -0.001 0.000 0.265 533 R C -1.197 175.007 176.300 -0.159 0.000 1.025 533 R CA -1.090 54.903 56.100 -0.179 0.000 0.982 533 R CB 1.301 31.407 30.300 -0.322 0.000 1.185 533 R HN 0.358 nan 8.270 nan 0.000 0.484 534 L N 2.545 123.689 121.223 -0.131 0.000 2.280 534 L HA 0.510 4.849 4.340 -0.001 0.000 0.287 534 L C -1.414 175.314 176.870 -0.236 0.000 1.023 534 L CA 0.006 54.755 54.840 -0.151 0.000 0.819 534 L CB 0.856 42.858 42.059 -0.095 0.000 1.212 534 L HN 0.456 nan 8.230 nan 0.000 0.420 535 L N 3.478 124.530 121.223 -0.285 0.000 2.277 535 L HA 0.607 4.947 4.340 -0.001 0.000 0.254 535 L C -1.197 175.505 176.870 -0.280 0.000 1.044 535 L CA -0.781 53.923 54.840 -0.228 0.000 0.842 535 L CB 1.999 44.035 42.059 -0.038 0.000 1.422 535 L HN 0.305 nan 8.230 nan 0.000 0.422 536 F N -1.074 119.025 119.950 0.249 0.000 2.492 536 F HA 0.492 5.019 4.527 -0.001 0.000 0.327 536 F C -0.288 175.745 175.800 0.389 0.000 1.079 536 F CA -0.525 57.654 58.000 0.298 0.000 0.967 536 F CB 1.496 40.624 39.000 0.214 0.000 1.169 536 F HN 0.329 nan 8.300 nan 0.000 0.472 537 H N 0.391 119.765 119.070 0.508 0.000 3.108 537 H HA 0.502 5.057 4.556 -0.001 0.000 0.329 537 H C -0.164 175.432 175.328 0.447 0.000 0.978 537 H CA -0.596 55.665 56.048 0.355 0.000 1.413 537 H CB 1.015 30.907 29.762 0.218 0.000 1.670 537 H HN 0.792 nan 8.280 nan 0.000 0.512 538 G N 2.839 111.702 108.800 0.105 0.000 2.442 538 G HA2 0.406 4.365 3.960 -0.001 0.000 0.249 538 G HA3 0.406 4.365 3.960 -0.001 0.000 0.249 538 G C -0.461 174.559 174.900 0.199 0.000 1.263 538 G CA 0.094 45.323 45.100 0.215 0.000 0.846 538 G HN 0.599 nan 8.290 nan 0.000 0.555 539 T N 0.175 114.929 114.554 0.335 0.000 2.864 539 T HA 0.427 4.776 4.350 -0.001 0.000 0.299 539 T C -0.876 173.963 174.700 0.231 0.000 1.166 539 T CA -0.768 61.539 62.100 0.345 0.000 1.007 539 T CB 1.425 70.636 68.868 0.572 0.000 1.219 539 T HN 0.664 nan 8.240 nan 0.000 0.506 540 D N 1.795 122.295 120.400 0.166 0.000 2.313 540 D HA 0.341 4.981 4.640 -0.001 0.000 0.247 540 D C 1.387 177.697 176.300 0.018 0.000 1.094 540 D CA -0.262 53.794 54.000 0.093 0.000 0.925 540 D CB 1.302 42.137 40.800 0.058 0.000 1.188 540 D HN 0.605 nan 8.370 nan 0.000 0.430 541 A N 1.622 124.393 122.820 -0.081 0.000 1.978 541 A HA -0.231 4.088 4.320 -0.001 0.000 0.220 541 A C 1.562 179.073 177.584 -0.123 0.000 1.170 541 A CA 1.486 53.355 52.037 -0.280 0.000 0.636 541 A CB -0.416 18.460 19.000 -0.207 0.000 0.810 541 A HN 0.573 nan 8.150 nan 0.000 0.448 542 D N -0.561 119.816 120.400 -0.039 0.000 2.312 542 D HA 0.000 4.640 4.640 -0.001 0.000 0.211 542 D C 1.688 178.002 176.300 0.023 0.000 0.964 542 D CA 1.110 55.105 54.000 -0.009 0.000 0.877 542 D CB 0.014 40.813 40.800 -0.002 0.000 0.924 542 D HN 0.377 nan 8.370 nan 0.000 0.515 543 S N -0.581 115.152 115.700 0.055 0.000 2.548 543 S HA 0.036 4.506 4.470 -0.001 0.000 0.215 543 S C 2.114 176.806 174.600 0.153 0.000 0.976 543 S CA -0.206 58.063 58.200 0.114 0.000 0.908 543 S CB 0.706 63.997 63.200 0.153 0.000 0.781 543 S HN 0.049 nan 8.310 nan 0.000 0.519 544 V N 3.046 123.023 119.914 0.106 0.000 2.261 544 V HA -0.107 4.013 4.120 -0.001 0.000 0.246 544 V C -0.671 175.481 176.094 0.097 0.000 1.047 544 V CA 1.788 64.175 62.300 0.145 0.000 1.015 544 V CB -1.576 30.242 31.823 -0.009 0.000 0.642 544 V HN 0.294 nan 8.190 nan 0.000 0.446 545 P HA -0.231 nan 4.420 nan 0.000 0.216 545 P C 1.603 178.873 177.300 -0.051 0.000 1.157 545 P CA 1.767 64.853 63.100 -0.024 0.000 0.880 545 P CB -0.164 31.533 31.700 -0.005 0.000 0.791 546 Y N 0.158 120.430 120.300 -0.047 0.000 2.145 546 Y HA -0.217 4.332 4.550 -0.001 0.000 0.286 546 Y C 2.118 177.954 175.900 -0.107 0.000 1.145 546 Y CA 1.435 59.527 58.100 -0.013 0.000 1.148 546 Y CB -0.923 37.538 38.460 0.001 0.000 0.981 546 Y HN -0.286 nan 8.280 nan 0.000 0.507 547 V N 0.939 120.784 119.914 -0.114 0.000 2.307 547 V HA -0.327 3.793 4.120 -0.001 0.000 0.245 547 V C 2.043 177.835 176.094 -0.503 0.000 1.045 547 V CA 2.067 64.086 62.300 -0.467 0.000 1.024 547 V CB -0.796 30.609 31.823 -0.696 0.000 0.651 547 V HN 0.464 nan 8.190 nan 0.000 0.449 548 N N 0.093 118.641 118.700 -0.254 0.000 2.137 548 N HA -0.229 4.511 4.740 -0.001 0.000 0.190 548 N C 1.904 177.204 175.510 -0.349 0.000 1.017 548 N CA 1.570 54.538 53.050 -0.137 0.000 0.859 548 N CB -0.297 38.209 38.487 0.033 0.000 1.002 548 N HN 0.490 nan 8.380 nan 0.000 0.428 549 Q N -0.670 118.760 119.800 -0.615 0.000 2.204 549 Q HA 0.084 4.424 4.340 -0.001 0.000 0.198 549 Q C 0.847 176.324 176.000 -0.871 0.000 0.946 549 Q CA 1.145 56.428 55.803 -0.867 0.000 0.859 549 Q CB 0.260 28.391 28.738 -1.011 0.000 0.946 549 Q HN 0.490 nan 8.270 nan 0.000 0.474 550 H N -1.967 116.751 119.070 -0.588 0.000 3.233 550 H HA 0.393 4.949 4.556 -0.001 0.000 0.263 550 H C 0.749 175.815 175.328 -0.438 0.000 1.168 550 H CA 0.542 56.241 56.048 -0.582 0.000 1.159 550 H CB 0.960 30.059 29.762 -1.105 0.000 1.593 550 H HN 0.270 nan 8.280 nan 0.000 0.580 551 G N 1.341 109.882 108.800 -0.432 0.000 2.593 551 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.237 551 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.237 551 G C -0.758 173.856 174.900 -0.476 0.000 1.312 551 G CA -0.415 44.402 45.100 -0.471 0.000 0.896 551 G HN 0.144 nan 8.290 nan 0.000 0.574 552 F N 1.470 121.442 119.950 0.035 0.000 2.405 552 F HA 0.555 5.081 4.527 -0.001 0.000 0.355 552 F C 0.600 176.477 175.800 0.128 0.000 1.121 552 F CA -0.774 57.258 58.000 0.052 0.000 1.112 552 F CB 1.751 40.766 39.000 0.025 0.000 1.126 552 F HN 0.431 nan 8.300 nan 0.000 0.481 553 N N 3.447 122.313 118.700 0.276 0.000 2.476 553 N HA 0.167 4.907 4.740 -0.001 0.000 0.257 553 N C 1.062 176.652 175.510 0.133 0.000 0.970 553 N CA -0.612 52.562 53.050 0.206 0.000 0.938 553 N CB 0.976 39.574 38.487 0.186 0.000 1.144 553 N HN 0.703 nan 8.380 nan 0.000 0.500 554 R N 1.534 122.104 120.500 0.117 0.000 2.152 554 R HA -0.025 4.314 4.340 -0.001 0.000 0.232 554 R C 0.836 177.177 176.300 0.067 0.000 1.117 554 R CA 1.217 57.364 56.100 0.078 0.000 0.981 554 R CB -0.229 30.104 30.300 0.053 0.000 0.870 554 R HN 0.250 nan 8.270 nan 0.000 0.451 555 S N 0.421 116.155 115.700 0.056 0.000 2.447 555 S HA -0.046 4.423 4.470 -0.001 0.000 0.233 555 S C 1.503 176.108 174.600 0.009 0.000 1.006 555 S CA 1.036 59.255 58.200 0.032 0.000 0.957 555 S CB 0.003 63.216 63.200 0.021 0.000 0.773 555 S HN 0.490 nan 8.310 nan 0.000 0.507 556 C N 1.757 121.058 119.300 0.002 0.000 2.906 556 C HA 0.587 5.046 4.460 -0.001 0.000 0.274 556 C C 1.338 176.349 174.990 0.035 0.000 1.257 556 C CA -1.363 57.643 59.018 -0.021 0.000 1.695 556 C CB -1.599 26.084 27.740 -0.095 0.000 1.958 556 C HN 0.543 nan 8.230 nan 0.000 0.619 557 A N 1.035 123.896 122.820 0.068 0.000 2.425 557 A HA 0.546 4.866 4.320 -0.001 0.000 0.249 557 A C 0.712 178.338 177.584 0.071 0.000 1.084 557 A CA 0.411 52.508 52.037 0.101 0.000 0.781 557 A CB 0.071 19.145 19.000 0.123 0.000 1.019 557 A HN 0.511 nan 8.150 nan 0.000 0.490 558 G N 1.010 109.852 108.800 0.070 0.000 2.448 558 G HA2 0.471 4.430 3.960 -0.001 0.000 0.285 558 G HA3 0.471 4.430 3.960 -0.001 0.000 0.285 558 G C -0.159 174.738 174.900 -0.004 0.000 1.176 558 G CA -0.660 44.462 45.100 0.037 0.000 0.852 558 G HN 0.761 nan 8.290 nan 0.000 0.530 559 K N 0.227 120.615 120.400 -0.019 0.000 2.561 559 K HA -0.031 4.288 4.320 -0.001 0.000 0.280 559 K C 0.526 177.054 176.600 -0.120 0.000 0.975 559 K CA 0.261 56.508 56.287 -0.067 0.000 1.024 559 K CB 0.290 32.769 32.500 -0.035 0.000 0.883 559 K HN 0.593 nan 8.250 nan 0.000 0.496 560 N N 1.215 119.734 118.700 -0.301 0.000 2.515 560 N HA 0.241 4.981 4.740 -0.001 0.000 0.279 560 N C 0.623 176.098 175.510 -0.058 0.000 1.164 560 N CA 0.341 53.232 53.050 -0.266 0.000 0.982 560 N CB 1.240 39.253 38.487 -0.790 0.000 1.170 560 N HN 0.513 nan 8.380 nan 0.000 0.474 561 A N 1.970 124.840 122.820 0.084 0.000 1.927 561 A HA -0.068 4.252 4.320 -0.001 0.000 0.220 561 A C 0.372 177.973 177.584 0.028 0.000 1.185 561 A CA 1.332 53.407 52.037 0.063 0.000 0.639 561 A CB -0.409 18.659 19.000 0.113 0.000 0.820 561 A HN 0.410 nan 8.150 nan 0.000 0.451 562 V N 0.335 120.278 119.914 0.047 0.000 2.350 562 V HA 0.451 4.571 4.120 -0.001 0.000 0.285 562 V C -0.042 175.986 176.094 -0.110 0.000 1.014 562 V CA -0.355 61.926 62.300 -0.032 0.000 0.831 562 V CB 1.193 33.051 31.823 0.059 0.000 1.000 562 V HN 0.317 nan 8.190 nan 0.000 0.433 563 S N 3.959 119.533 115.700 -0.209 0.000 2.457 563 S HA 0.549 5.018 4.470 -0.001 0.000 0.289 563 S C -0.283 174.172 174.600 -0.241 0.000 1.163 563 S CA -0.307 57.844 58.200 -0.082 0.000 1.078 563 S CB 0.367 63.556 63.200 -0.017 0.000 0.987 563 S HN 0.596 nan 8.310 nan 0.000 0.482 564 Y N 3.471 123.947 120.300 0.295 0.000 2.660 564 Y HA 0.500 5.049 4.550 -0.001 0.000 0.254 564 Y C 1.113 177.142 175.900 0.216 0.000 1.176 564 Y CA 0.129 58.334 58.100 0.175 0.000 1.195 564 Y CB 0.719 39.227 38.460 0.080 0.000 1.190 564 Y HN 0.949 nan 8.280 nan 0.000 0.535 565 G N 0.290 109.315 108.800 0.375 0.000 2.333 565 G HA2 0.058 4.017 3.960 -0.001 0.000 0.330 565 G HA3 0.058 4.017 3.960 -0.001 0.000 0.330 565 G C -1.389 173.757 174.900 0.410 0.000 1.465 565 G CA -1.366 43.997 45.100 0.438 0.000 0.996 565 G HN 0.030 nan 8.290 nan 0.000 0.655 566 K N 0.915 121.574 120.400 0.432 0.000 2.222 566 K HA 0.532 4.852 4.320 -0.001 0.000 0.243 566 K C 0.673 177.393 176.600 0.201 0.000 1.160 566 K CA 0.327 56.785 56.287 0.286 0.000 1.090 566 K CB 0.876 33.500 32.500 0.206 0.000 1.694 566 K HN 0.920 nan 8.250 nan 0.000 0.361 567 G N 0.133 108.896 108.800 -0.062 0.000 2.911 567 G HA2 0.270 4.230 3.960 -0.001 0.000 0.299 567 G HA3 0.270 4.230 3.960 -0.001 0.000 0.299 567 G C -1.095 173.708 174.900 -0.162 0.000 1.283 567 G CA -0.491 44.404 45.100 -0.342 0.000 0.805 567 G HN 0.163 nan 8.290 nan 0.000 0.548 568 T N 0.660 115.074 114.554 -0.233 0.000 2.799 568 T HA 0.520 4.869 4.350 -0.001 0.000 0.286 568 T C -1.263 173.199 174.700 -0.397 0.000 0.973 568 T CA 0.174 62.167 62.100 -0.178 0.000 1.035 568 T CB 0.848 69.610 68.868 -0.177 0.000 0.932 568 T HN 0.245 nan 8.240 nan 0.000 0.469 569 Y N 1.958 121.979 120.300 -0.466 0.000 2.323 569 Y HA 0.588 5.138 4.550 -0.001 0.000 0.331 569 Y C -0.380 175.172 175.900 -0.581 0.000 1.092 569 Y CA -1.156 56.724 58.100 -0.365 0.000 1.150 569 Y CB 0.899 39.226 38.460 -0.222 0.000 1.200 569 Y HN 0.530 nan 8.280 nan 0.000 0.472 570 F N 1.357 121.357 119.950 0.084 0.000 2.561 570 F HA 0.701 5.228 4.527 -0.001 0.000 0.313 570 F C -0.147 175.706 175.800 0.088 0.000 1.126 570 F CA -1.126 56.926 58.000 0.087 0.000 0.918 570 F CB 1.532 40.524 39.000 -0.014 0.000 1.199 570 F HN 0.500 nan 8.300 nan 0.000 0.444 571 A N 2.344 125.345 122.820 0.302 0.000 2.312 571 A HA 0.648 4.967 4.320 -0.001 0.000 0.326 571 A C 0.566 178.336 177.584 0.310 0.000 1.172 571 A CA -0.499 51.654 52.037 0.194 0.000 0.821 571 A CB 1.054 20.186 19.000 0.219 0.000 1.166 571 A HN 0.675 nan 8.150 nan 0.000 0.493 572 V N 1.253 121.289 119.914 0.203 0.000 2.307 572 V HA -0.075 4.044 4.120 -0.001 0.000 0.245 572 V C 0.398 176.690 176.094 0.330 0.000 1.045 572 V CA 1.649 64.089 62.300 0.233 0.000 1.024 572 V CB -0.538 31.362 31.823 0.129 0.000 0.651 572 V HN 0.761 nan 8.190 nan 0.000 0.449 573 D N -0.360 120.162 120.400 0.203 0.000 2.232 573 D HA 0.460 5.099 4.640 -0.001 0.000 0.242 573 D C 0.993 177.227 176.300 -0.111 0.000 1.093 573 D CA 0.508 54.552 54.000 0.074 0.000 0.845 573 D CB 1.787 42.602 40.800 0.025 0.000 1.124 573 D HN 0.138 nan 8.370 nan 0.000 0.467 574 A N 2.593 124.982 122.820 -0.718 0.000 1.958 574 A HA -0.256 4.063 4.320 -0.001 0.000 0.221 574 A C 2.126 179.402 177.584 -0.514 0.000 1.178 574 A CA 2.336 53.705 52.037 -1.114 0.000 0.642 574 A CB -0.621 17.469 19.000 -1.517 0.000 0.816 574 A HN 0.609 nan 8.150 nan 0.000 0.453 575 S N -1.472 114.024 115.700 -0.339 0.000 2.374 575 S HA -0.312 4.158 4.470 -0.001 0.000 0.227 575 S C 1.883 176.476 174.600 -0.012 0.000 1.037 575 S CA 1.678 59.789 58.200 -0.148 0.000 1.024 575 S CB -0.910 62.248 63.200 -0.069 0.000 0.861 575 S HN 0.653 nan 8.310 nan 0.000 0.456 576 Y N 2.752 123.016 120.300 -0.060 0.000 2.070 576 Y HA -0.148 4.401 4.550 -0.001 0.000 0.279 576 Y C 2.778 178.729 175.900 0.085 0.000 1.134 576 Y CA 1.871 59.986 58.100 0.024 0.000 1.113 576 Y CB -0.835 37.627 38.460 0.003 0.000 0.981 576 Y HN 0.297 nan 8.280 nan 0.000 0.487 577 S N 0.183 115.976 115.700 0.155 0.000 2.419 577 S HA -0.218 4.251 4.470 -0.001 0.000 0.235 577 S C 1.995 176.677 174.600 0.136 0.000 1.019 577 S CA 0.900 59.184 58.200 0.139 0.000 0.982 577 S CB -0.701 62.617 63.200 0.197 0.000 0.789 577 S HN 0.592 nan 8.310 nan 0.000 0.490 578 A N 0.991 123.827 122.820 0.027 0.000 2.206 578 A HA 0.078 4.397 4.320 -0.001 0.000 0.211 578 A C 0.829 178.441 177.584 0.047 0.000 1.158 578 A CA 0.334 52.384 52.037 0.022 0.000 0.761 578 A CB -0.181 18.672 19.000 -0.245 0.000 0.801 578 A HN 0.379 nan 8.150 nan 0.000 0.473 579 K N 1.094 121.517 120.400 0.038 0.000 2.451 579 K HA 0.033 4.353 4.320 -0.001 0.000 0.280 579 K C -0.082 176.467 176.600 -0.085 0.000 1.020 579 K CA -0.076 56.193 56.287 -0.031 0.000 1.008 579 K CB 0.462 32.874 32.500 -0.147 0.000 0.917 579 K HN 0.137 nan 8.250 nan 0.000 0.478 580 D N 1.648 122.005 120.400 -0.072 0.000 2.203 580 D HA -0.168 4.472 4.640 -0.001 0.000 0.199 580 D C 1.313 177.500 176.300 -0.187 0.000 0.997 580 D CA 1.595 55.539 54.000 -0.094 0.000 0.863 580 D CB -0.052 40.710 40.800 -0.063 0.000 0.928 580 D HN 0.581 nan 8.370 nan 0.000 0.458 581 T N -0.218 114.123 114.554 -0.355 0.000 2.737 581 T HA -0.195 4.155 4.350 -0.001 0.000 0.269 581 T C 1.513 175.843 174.700 -0.616 0.000 1.040 581 T CA 1.296 63.051 62.100 -0.576 0.000 1.142 581 T CB -0.261 68.042 68.868 -0.941 0.000 0.861 581 T HN 0.253 nan 8.240 nan 0.000 0.456 582 Y N 1.531 121.772 120.300 -0.097 0.000 2.284 582 Y HA 0.234 4.783 4.550 -0.001 0.000 0.293 582 Y C 2.060 177.948 175.900 -0.020 0.000 1.140 582 Y CA -0.152 57.897 58.100 -0.085 0.000 1.153 582 Y CB -0.494 37.886 38.460 -0.134 0.000 1.114 582 Y HN 0.061 nan 8.280 nan 0.000 0.521 583 S N 2.007 117.783 115.700 0.126 0.000 3.729 583 S HA 0.171 4.640 4.470 -0.001 0.000 0.235 583 S C -0.147 174.454 174.600 0.002 0.000 1.367 583 S CA -0.867 57.394 58.200 0.102 0.000 0.907 583 S CB -0.220 63.076 63.200 0.160 0.000 1.471 583 S HN 0.237 nan 8.310 nan 0.000 0.476 584 K N 2.458 122.866 120.400 0.014 0.000 2.451 584 K HA 0.148 4.468 4.320 -0.001 0.000 0.280 584 K C -2.632 173.958 176.600 -0.016 0.000 1.020 584 K CA -1.462 54.815 56.287 -0.017 0.000 1.008 584 K CB 0.025 32.519 32.500 -0.010 0.000 0.917 584 K HN 0.198 nan 8.250 nan 0.000 0.478 585 P HA -0.062 nan 4.420 nan 0.000 0.263 585 P C -1.013 176.281 177.300 -0.010 0.000 1.195 585 P CA -0.047 63.017 63.100 -0.060 0.000 0.762 585 P CB 0.488 32.157 31.700 -0.051 0.000 0.799 586 D N 1.288 121.703 120.400 0.025 0.000 2.393 586 D HA -0.044 4.596 4.640 -0.001 0.000 0.246 586 D C 1.055 177.364 176.300 0.014 0.000 1.275 586 D CA -0.278 53.749 54.000 0.046 0.000 0.979 586 D CB -0.106 40.762 40.800 0.113 0.000 1.101 586 D HN 0.245 nan 8.370 nan 0.000 0.505 587 S N -1.002 114.706 115.700 0.013 0.000 2.547 587 S HA -0.153 4.317 4.470 -0.001 0.000 0.235 587 S C 0.779 175.380 174.600 0.001 0.000 0.980 587 S CA 0.681 58.883 58.200 0.004 0.000 0.941 587 S CB -0.830 62.371 63.200 0.003 0.000 0.763 587 S HN 0.537 nan 8.310 nan 0.000 0.532 588 N N 0.498 119.200 118.700 0.004 0.000 2.236 588 N HA 0.386 5.125 4.740 -0.001 0.000 0.196 588 N C 0.975 176.474 175.510 -0.019 0.000 1.114 588 N CA 0.417 53.465 53.050 -0.003 0.000 0.859 588 N CB 0.635 39.124 38.487 0.003 0.000 0.982 588 N HN 0.529 nan 8.380 nan 0.000 0.493 589 G N 0.642 109.424 108.800 -0.029 0.000 2.157 589 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.248 589 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.248 589 G C 0.010 174.844 174.900 -0.110 0.000 0.979 589 G CA -0.332 44.739 45.100 -0.050 0.000 0.650 589 G HN 0.151 nan 8.290 nan 0.000 0.529 590 R N 0.857 121.277 120.500 -0.132 0.000 2.265 590 R HA 0.654 4.994 4.340 -0.001 0.000 0.314 590 R C 0.524 176.528 176.300 -0.493 0.000 1.053 590 R CA 0.078 55.999 56.100 -0.298 0.000 0.931 590 R CB 0.703 30.866 30.300 -0.229 0.000 1.024 590 R HN 0.366 nan 8.270 nan 0.000 0.457 591 K N 1.708 121.607 120.400 -0.834 0.000 2.123 591 K HA 0.428 4.748 4.320 -0.001 0.000 0.248 591 K C -0.884 174.993 176.600 -1.205 0.000 0.969 591 K CA -0.779 54.911 56.287 -0.995 0.000 0.882 591 K CB 1.491 33.231 32.500 -1.267 0.000 1.080 591 K HN 0.540 nan 8.250 nan 0.000 0.441 592 H N 0.695 119.603 119.070 -0.270 0.000 2.667 592 H HA 0.420 4.976 4.556 -0.001 0.000 0.353 592 H C -1.091 174.366 175.328 0.216 0.000 1.072 592 H CA -0.637 55.410 56.048 -0.001 0.000 1.214 592 H CB 1.643 31.380 29.762 -0.043 0.000 1.600 592 H HN 0.325 nan 8.280 nan 0.000 0.527 593 M N 3.259 123.067 119.600 0.348 0.000 2.324 593 M HA 0.405 4.885 4.480 -0.001 0.000 0.288 593 M C -1.748 174.690 176.300 0.231 0.000 1.097 593 M CA -0.720 54.805 55.300 0.375 0.000 0.928 593 M CB 1.667 34.520 32.600 0.421 0.000 1.648 593 M HN 0.577 nan 8.290 nan 0.000 0.460 594 Y N 2.351 122.940 120.300 0.481 0.000 2.335 594 Y HA 0.539 5.089 4.550 -0.001 0.000 0.323 594 Y C -0.115 176.017 175.900 0.388 0.000 1.224 594 Y CA -0.418 57.944 58.100 0.435 0.000 1.241 594 Y CB 1.541 40.331 38.460 0.551 0.000 1.235 594 Y HN 0.367 nan 8.280 nan 0.000 0.492 595 V N 4.007 124.192 119.914 0.451 0.000 2.384 595 V HA 0.451 4.570 4.120 -0.001 0.000 0.287 595 V C -0.709 175.512 176.094 0.211 0.000 1.020 595 V CA -0.766 61.657 62.300 0.206 0.000 0.850 595 V CB 1.124 33.081 31.823 0.222 0.000 0.987 595 V HN 0.494 nan 8.190 nan 0.000 0.436 596 V N 5.356 125.293 119.914 0.039 0.000 2.540 596 V HA 0.520 4.640 4.120 -0.001 0.000 0.302 596 V C 0.039 176.043 176.094 -0.150 0.000 1.035 596 V CA -1.033 61.239 62.300 -0.047 0.000 0.873 596 V CB 2.076 33.770 31.823 -0.215 0.000 0.992 596 V HN 0.795 nan 8.190 nan 0.000 0.428 597 R N 2.670 123.102 120.500 -0.115 0.000 2.298 597 R HA 0.610 4.949 4.340 -0.001 0.000 0.310 597 R C -1.092 175.076 176.300 -0.220 0.000 1.068 597 R CA -0.322 55.697 56.100 -0.134 0.000 0.957 597 R CB 1.275 31.517 30.300 -0.096 0.000 1.003 597 R HN 0.508 nan 8.270 nan 0.000 0.454 598 V N 5.215 125.007 119.914 -0.204 0.000 2.604 598 V HA 0.257 4.377 4.120 -0.001 0.000 0.305 598 V C 0.114 176.147 176.094 -0.102 0.000 1.043 598 V CA -0.843 61.296 62.300 -0.267 0.000 0.888 598 V CB 2.078 33.542 31.823 -0.600 0.000 0.995 598 V HN 0.643 nan 8.190 nan 0.000 0.429 599 L N 4.430 125.647 121.223 -0.010 0.000 2.389 599 L HA 0.195 4.535 4.340 -0.001 0.000 0.265 599 L C 1.764 178.604 176.870 -0.049 0.000 1.167 599 L CA -0.063 54.751 54.840 -0.042 0.000 1.045 599 L CB 0.461 42.467 42.059 -0.089 0.000 1.351 599 L HN 0.964 nan 8.230 nan 0.000 0.419 600 T N -1.955 112.515 114.554 -0.139 0.000 2.951 600 T HA 0.066 4.416 4.350 -0.001 0.000 0.268 600 T C 1.515 176.290 174.700 0.126 0.000 1.073 600 T CA 0.459 62.470 62.100 -0.147 0.000 1.134 600 T CB -0.023 68.440 68.868 -0.674 0.000 0.884 600 T HN 0.665 nan 8.240 nan 0.000 0.479 601 G N 1.326 110.185 108.800 0.098 0.000 2.651 601 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.315 601 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.315 601 G C -0.056 174.990 174.900 0.243 0.000 1.258 601 G CA 0.293 45.476 45.100 0.138 0.000 1.002 601 G HN 0.897 nan 8.290 nan 0.000 0.551 602 V N 1.758 121.804 119.914 0.219 0.000 2.439 602 V HA 0.676 4.796 4.120 -0.001 0.000 0.282 602 V C 0.127 176.464 176.094 0.405 0.000 1.039 602 V CA 0.413 62.822 62.300 0.182 0.000 0.913 602 V CB 0.551 32.456 31.823 0.136 0.000 0.983 602 V HN 0.960 nan 8.190 nan 0.000 0.460 603 F N 1.758 121.870 119.950 0.271 0.000 2.629 603 F HA 0.906 5.433 4.527 -0.001 0.000 0.316 603 F C -0.340 175.270 175.800 -0.317 0.000 1.081 603 F CA -0.817 57.236 58.000 0.088 0.000 0.954 603 F CB 2.021 41.148 39.000 0.213 0.000 1.337 603 F HN 0.392 nan 8.300 nan 0.000 0.474 604 T N 0.016 114.348 114.554 -0.370 0.000 2.865 604 T HA 0.314 4.663 4.350 -0.001 0.000 0.294 604 T C -1.385 173.202 174.700 -0.187 0.000 1.119 604 T CA -0.931 60.845 62.100 -0.540 0.000 1.007 604 T CB 1.673 69.777 68.868 -1.274 0.000 1.225 604 T HN 0.887 nan 8.240 nan 0.000 0.515 605 K N 1.127 121.438 120.400 -0.147 0.000 2.451 605 K HA 0.423 4.743 4.320 -0.001 0.000 0.280 605 K C 0.592 177.183 176.600 -0.015 0.000 1.020 605 K CA -0.097 56.135 56.287 -0.092 0.000 1.008 605 K CB 0.041 32.514 32.500 -0.046 0.000 0.917 605 K HN 0.674 nan 8.250 nan 0.000 0.478 606 G N 2.825 111.669 108.800 0.073 0.000 2.532 606 G HA2 0.473 4.433 3.960 -0.001 0.000 0.291 606 G HA3 0.473 4.433 3.960 -0.001 0.000 0.291 606 G C -0.987 174.084 174.900 0.286 0.000 1.349 606 G CA -0.709 44.511 45.100 0.200 0.000 1.038 606 G HN 0.803 nan 8.290 nan 0.000 0.518 607 R N -2.775 117.857 120.500 0.220 0.000 2.643 607 R HA 0.598 4.938 4.340 -0.001 0.000 0.269 607 R C 0.636 176.995 176.300 0.098 0.000 1.037 607 R CA -0.142 56.033 56.100 0.125 0.000 0.894 607 R CB 1.188 31.532 30.300 0.073 0.000 1.238 607 R HN 0.618 nan 8.270 nan 0.000 0.459 608 A N 1.811 124.645 122.820 0.023 0.000 1.997 608 A HA -0.145 4.175 4.320 -0.001 0.000 0.221 608 A C 1.821 179.448 177.584 0.071 0.000 1.172 608 A CA 2.046 54.102 52.037 0.033 0.000 0.645 608 A CB -1.024 17.964 19.000 -0.020 0.000 0.813 608 A HN 0.911 nan 8.150 nan 0.000 0.454 609 G N -1.187 107.644 108.800 0.052 0.000 2.920 609 G HA2 0.322 4.281 3.960 -0.001 0.000 0.208 609 G HA3 0.322 4.281 3.960 -0.001 0.000 0.208 609 G C 0.510 175.438 174.900 0.047 0.000 1.159 609 G CA -0.351 44.776 45.100 0.045 0.000 0.784 609 G HN 0.421 nan 8.290 nan 0.000 0.535 610 L N 0.766 122.025 121.223 0.060 0.000 2.499 610 L HA 0.095 4.435 4.340 -0.001 0.000 0.273 610 L C 1.342 178.211 176.870 -0.001 0.000 1.195 610 L CA -0.428 54.392 54.840 -0.032 0.000 0.882 610 L CB 1.622 43.615 42.059 -0.110 0.000 1.133 610 L HN -0.084 nan 8.230 nan 0.000 0.483 611 V N 0.867 120.710 119.914 -0.119 0.000 3.523 611 V HA 0.046 4.165 4.120 -0.001 0.000 0.255 611 V C 0.793 176.750 176.094 -0.230 0.000 1.226 611 V CA 1.154 63.426 62.300 -0.047 0.000 1.092 611 V CB 0.951 32.763 31.823 -0.018 0.000 0.817 611 V HN 0.996 nan 8.190 nan 0.000 0.458 612 T N -2.571 111.661 114.554 -0.537 0.000 2.838 612 T HA 0.593 4.942 4.350 -0.001 0.000 0.292 612 T C -3.202 170.866 174.700 -1.052 0.000 1.113 612 T CA -2.159 59.490 62.100 -0.751 0.000 1.008 612 T CB 2.175 70.904 68.868 -0.231 0.000 1.259 612 T HN -0.125 nan 8.240 nan 0.000 0.520 613 P HA 0.368 nan 4.420 nan 0.000 0.274 613 P C -2.492 174.758 177.300 -0.083 0.000 1.231 613 P CA -1.348 61.550 63.100 -0.337 0.000 0.790 613 P CB -0.389 31.384 31.700 0.121 0.000 0.951 614 P HA 0.240 nan 4.420 nan 0.000 0.276 614 P C -2.551 174.857 177.300 0.179 0.000 1.252 614 P CA -2.063 61.092 63.100 0.092 0.000 0.802 614 P CB -0.811 30.962 31.700 0.122 0.000 1.035 615 P HA 0.125 nan 4.420 nan 0.000 0.271 615 P C 0.603 177.895 177.300 -0.014 0.000 1.218 615 P CA -0.012 63.093 63.100 0.008 0.000 0.780 615 P CB 0.923 32.611 31.700 -0.021 0.000 0.901 616 K N 0.992 121.217 120.400 -0.292 0.000 2.103 616 K HA -0.098 4.222 4.320 -0.001 0.000 0.207 616 K C 1.072 177.609 176.600 -0.105 0.000 1.048 616 K CA 1.201 57.213 56.287 -0.458 0.000 0.930 616 K CB -0.059 32.066 32.500 -0.624 0.000 0.716 616 K HN 0.453 nan 8.250 nan 0.000 0.444 617 N N -0.649 118.003 118.700 -0.080 0.000 2.410 617 N HA 0.115 4.855 4.740 -0.001 0.000 0.287 617 N C -2.431 173.040 175.510 -0.065 0.000 1.044 617 N CA -1.980 51.050 53.050 -0.034 0.000 0.881 617 N CB 1.866 40.343 38.487 -0.018 0.000 1.405 617 N HN -0.256 nan 8.380 nan 0.000 0.490 618 P HA -0.084 nan 4.420 nan 0.000 0.222 618 P C 0.439 177.520 177.300 -0.365 0.000 1.147 618 P CA 1.212 64.160 63.100 -0.253 0.000 0.790 618 P CB 0.213 31.702 31.700 -0.351 0.000 0.780 619 H N -1.634 117.435 119.070 -0.003 0.000 2.539 619 H HA 0.164 4.720 4.556 -0.001 0.000 0.267 619 H C 0.334 175.655 175.328 -0.012 0.000 0.982 619 H CA 0.308 56.353 56.048 -0.006 0.000 1.146 619 H CB -0.087 29.672 29.762 -0.005 0.000 1.382 619 H HN 0.135 nan 8.280 nan 0.000 0.577 620 N N 0.857 119.569 118.700 0.021 0.000 2.790 620 N HA 0.134 4.874 4.740 -0.001 0.000 0.256 620 N C -2.226 173.268 175.510 -0.027 0.000 1.409 620 N CA -1.908 51.142 53.050 0.000 0.000 0.799 620 N CB 1.097 39.580 38.487 -0.007 0.000 1.170 620 N HN -0.089 nan 8.380 nan 0.000 0.507 621 P HA -0.026 nan 4.420 nan 0.000 0.226 621 P C 1.035 178.324 177.300 -0.018 0.000 1.153 621 P CA 1.055 64.139 63.100 -0.026 0.000 0.777 621 P CB 0.216 31.904 31.700 -0.020 0.000 0.794 622 T N -5.405 109.138 114.554 -0.019 0.000 3.057 622 T HA 0.041 4.391 4.350 -0.001 0.000 0.254 622 T C 0.625 175.305 174.700 -0.032 0.000 1.094 622 T CA -0.018 62.072 62.100 -0.017 0.000 1.088 622 T CB -0.676 68.183 68.868 -0.016 0.000 0.934 622 T HN -0.126 nan 8.240 nan 0.000 0.497 623 D N 1.613 121.982 120.400 -0.052 0.000 2.374 623 D HA 0.341 4.980 4.640 -0.001 0.000 0.240 623 D C -0.462 175.770 176.300 -0.114 0.000 1.229 623 D CA -0.359 53.591 54.000 -0.083 0.000 0.895 623 D CB -0.033 40.710 40.800 -0.095 0.000 1.046 623 D HN 0.394 nan 8.370 nan 0.000 0.498 624 L N 3.153 124.326 121.223 -0.083 0.000 2.334 624 L HA 0.447 4.787 4.340 -0.001 0.000 0.272 624 L C 0.438 177.262 176.870 -0.077 0.000 1.020 624 L CA -1.239 53.577 54.840 -0.040 0.000 0.812 624 L CB 0.909 43.015 42.059 0.077 0.000 1.264 624 L HN 0.230 nan 8.230 nan 0.000 0.439 625 F N 0.759 120.744 119.950 0.059 0.000 2.589 625 F HA -0.071 4.456 4.527 -0.001 0.000 0.352 625 F C 1.627 177.514 175.800 0.145 0.000 1.168 625 F CA 0.379 58.434 58.000 0.093 0.000 1.353 625 F CB 0.278 39.345 39.000 0.111 0.000 1.116 625 F HN 0.542 nan 8.300 nan 0.000 0.608 626 D N -0.327 120.295 120.400 0.371 0.000 2.213 626 D HA -0.009 4.630 4.640 -0.001 0.000 0.205 626 D C 0.644 177.170 176.300 0.375 0.000 0.961 626 D CA 1.132 55.314 54.000 0.303 0.000 0.853 626 D CB 0.213 41.141 40.800 0.213 0.000 0.967 626 D HN 0.425 nan 8.370 nan 0.000 0.496 627 S N -0.640 115.315 115.700 0.426 0.000 2.672 627 S HA 0.561 5.030 4.470 -0.001 0.000 0.271 627 S C -0.784 174.066 174.600 0.416 0.000 1.171 627 S CA -0.854 57.601 58.200 0.426 0.000 0.817 627 S CB 2.040 65.427 63.200 0.312 0.000 1.150 627 S HN -0.028 nan 8.310 nan 0.000 0.478 628 V N -1.857 118.265 119.914 0.346 0.000 3.074 628 V HA 0.975 5.094 4.120 -0.001 0.000 0.314 628 V C -0.265 175.806 176.094 -0.037 0.000 1.117 628 V CA -0.162 62.247 62.300 0.182 0.000 1.014 628 V CB 1.189 33.134 31.823 0.204 0.000 1.057 628 V HN 1.269 nan 8.190 nan 0.000 0.438 629 T N 0.277 114.695 114.554 -0.226 0.000 2.864 629 T HA 0.367 4.717 4.350 -0.001 0.000 0.289 629 T C 0.874 175.131 174.700 -0.739 0.000 1.082 629 T CA -0.022 61.700 62.100 -0.629 0.000 1.009 629 T CB 1.792 70.085 68.868 -0.958 0.000 1.234 629 T HN 1.089 nan 8.240 nan 0.000 0.526 630 N N 2.123 120.239 118.700 -0.973 0.000 2.309 630 N HA -0.034 4.705 4.740 -0.001 0.000 0.182 630 N C 0.182 175.332 175.510 -0.600 0.000 1.018 630 N CA 0.773 53.058 53.050 -1.275 0.000 0.876 630 N CB -0.228 37.736 38.487 -0.871 0.000 0.972 630 N HN 0.572 nan 8.380 nan 0.000 0.434 631 N N -0.509 117.949 118.700 -0.404 0.000 2.999 631 N HA -0.027 4.713 4.740 -0.001 0.000 0.244 631 N C 0.055 175.487 175.510 -0.130 0.000 1.106 631 N CA 0.168 53.099 53.050 -0.197 0.000 1.018 631 N CB 0.972 39.368 38.487 -0.152 0.000 1.600 631 N HN 0.089 nan 8.380 nan 0.000 0.621 632 T N -0.355 114.185 114.554 -0.023 0.000 2.985 632 T HA -0.053 4.297 4.350 -0.001 0.000 0.266 632 T C 1.887 176.650 174.700 0.104 0.000 1.076 632 T CA 0.929 63.105 62.100 0.126 0.000 1.135 632 T CB 0.047 68.965 68.868 0.083 0.000 0.890 632 T HN 0.295 nan 8.240 nan 0.000 0.480 633 R N 1.743 122.263 120.500 0.034 0.000 2.080 633 R HA 0.123 4.462 4.340 -0.001 0.000 0.236 633 R C 1.570 177.889 176.300 0.032 0.000 1.137 633 R CA 1.381 57.499 56.100 0.030 0.000 0.943 633 R CB -1.277 29.029 30.300 0.011 0.000 0.846 633 R HN 0.598 nan 8.270 nan 0.000 0.431 634 S N 0.757 116.454 115.700 -0.005 0.000 2.158 634 S HA 0.371 4.841 4.470 -0.001 0.000 0.160 634 S C -2.708 171.836 174.600 -0.095 0.000 1.693 634 S CA -1.117 57.070 58.200 -0.023 0.000 1.251 634 S CB 1.579 64.765 63.200 -0.023 0.000 1.153 634 S HN 0.237 nan 8.310 nan 0.000 0.439 635 P HA 0.266 nan 4.420 nan 0.000 0.271 635 P C 0.359 177.483 177.300 -0.293 0.000 1.226 635 P CA -0.295 62.589 63.100 -0.360 0.000 0.765 635 P CB 0.718 32.115 31.700 -0.505 0.000 0.835 636 K N 1.877 122.057 120.400 -0.368 0.000 2.391 636 K HA 0.312 4.631 4.320 -0.001 0.000 0.197 636 K C 0.376 176.774 176.600 -0.335 0.000 1.087 636 K CA 0.362 56.490 56.287 -0.266 0.000 1.012 636 K CB 0.448 32.815 32.500 -0.221 0.000 0.925 636 K HN 0.428 nan 8.250 nan 0.000 0.547 637 L N -0.343 120.569 121.223 -0.519 0.000 2.465 637 L HA 0.510 4.850 4.340 -0.001 0.000 0.257 637 L C -1.062 175.407 176.870 -0.669 0.000 0.988 637 L CA -0.963 53.633 54.840 -0.406 0.000 0.827 637 L CB 1.822 43.690 42.059 -0.319 0.000 1.397 637 L HN -0.263 nan 8.230 nan 0.000 0.410 638 F N 0.328 120.151 119.950 -0.212 0.000 2.576 638 F HA 0.695 5.221 4.527 -0.001 0.000 0.313 638 F C -0.400 175.230 175.800 -0.284 0.000 1.078 638 F CA -0.934 56.918 58.000 -0.247 0.000 0.921 638 F CB 2.347 41.220 39.000 -0.212 0.000 1.232 638 F HN -0.058 nan 8.300 nan 0.000 0.459 639 V N 3.377 123.159 119.914 -0.219 0.000 2.459 639 V HA 0.690 4.809 4.120 -0.001 0.000 0.295 639 V C -0.593 175.257 176.094 -0.406 0.000 1.029 639 V CA -0.897 61.058 62.300 -0.575 0.000 0.874 639 V CB 1.605 32.892 31.823 -0.894 0.000 0.985 639 V HN 0.615 nan 8.190 nan 0.000 0.438 640 V N 1.415 121.103 119.914 -0.377 0.000 2.715 640 V HA 0.666 4.785 4.120 -0.001 0.000 0.310 640 V C -0.460 175.400 176.094 -0.390 0.000 1.054 640 V CA -0.388 61.810 62.300 -0.170 0.000 0.928 640 V CB 1.871 33.767 31.823 0.121 0.000 1.007 640 V HN 0.631 nan 8.190 nan 0.000 0.437 641 F N 2.026 121.937 119.950 -0.065 0.000 2.729 641 F HA 0.622 5.149 4.527 -0.001 0.000 0.315 641 F C -0.173 175.244 175.800 -0.639 0.000 1.102 641 F CA -0.303 57.486 58.000 -0.351 0.000 1.204 641 F CB 0.529 39.231 39.000 -0.498 0.000 1.052 641 F HN 0.377 nan 8.300 nan 0.000 0.551 642 F N -0.172 119.917 119.950 0.232 0.000 2.599 642 F HA 0.381 4.908 4.527 -0.001 0.000 0.311 642 F C 0.025 175.921 175.800 0.159 0.000 1.076 642 F CA -1.736 56.369 58.000 0.174 0.000 0.937 642 F CB 0.799 39.885 39.000 0.143 0.000 1.282 642 F HN -0.281 nan 8.300 nan 0.000 0.460 643 D N 0.573 121.185 120.400 0.353 0.000 2.368 643 D HA 0.110 4.749 4.640 -0.001 0.000 0.240 643 D C 0.241 176.689 176.300 0.246 0.000 1.169 643 D CA 0.371 54.528 54.000 0.263 0.000 0.906 643 D CB 0.276 41.203 40.800 0.212 0.000 1.187 643 D HN 0.690 nan 8.370 nan 0.000 0.435 644 N N -0.129 118.721 118.700 0.249 0.000 2.713 644 N HA -0.263 4.476 4.740 -0.001 0.000 0.251 644 N C 0.538 176.206 175.510 0.263 0.000 1.117 644 N CA 0.492 53.699 53.050 0.261 0.000 0.770 644 N CB -0.789 37.803 38.487 0.174 0.000 1.137 644 N HN 0.461 nan 8.380 nan 0.000 0.566 645 Q N -0.162 119.800 119.800 0.270 0.000 2.360 645 Q HA 0.421 4.761 4.340 -0.001 0.000 0.202 645 Q C -0.381 175.809 176.000 0.316 0.000 0.915 645 Q CA 0.479 56.414 55.803 0.220 0.000 0.943 645 Q CB 0.553 29.416 28.738 0.208 0.000 1.064 645 Q HN 0.480 nan 8.270 nan 0.000 0.511 646 A N 0.277 123.317 122.820 0.366 0.000 2.429 646 A HA 0.373 4.693 4.320 -0.001 0.000 0.289 646 A C -2.116 175.525 177.584 0.095 0.000 1.043 646 A CA -0.522 51.578 52.037 0.105 0.000 0.722 646 A CB 0.637 19.508 19.000 -0.215 0.000 1.243 646 A HN 0.307 nan 8.150 nan 0.000 0.415 647 Y N 5.288 125.310 120.300 -0.463 0.000 2.353 647 Y HA 0.546 5.096 4.550 -0.001 0.000 0.340 647 Y C -2.309 173.554 175.900 -0.061 0.000 0.972 647 Y CA -2.419 55.473 58.100 -0.346 0.000 1.157 647 Y CB 1.805 39.830 38.460 -0.724 0.000 1.157 647 Y HN 0.477 nan 8.280 nan 0.000 0.495 648 P HA 0.050 nan 4.420 nan 0.000 0.274 648 P C -0.229 176.828 177.300 -0.406 0.000 1.291 648 P CA 0.358 63.319 63.100 -0.232 0.000 0.815 648 P CB 1.263 32.714 31.700 -0.414 0.000 0.897 649 E N 2.887 123.046 120.200 -0.068 0.000 2.166 649 E HA -0.019 4.331 4.350 -0.001 0.000 0.192 649 E C -0.360 175.975 176.600 -0.441 0.000 0.967 649 E CA 0.637 56.969 56.400 -0.115 0.000 0.840 649 E CB 0.208 29.921 29.700 0.021 0.000 0.795 649 E HN 0.420 nan 8.360 nan 0.000 0.470 650 Y N -0.571 119.829 120.300 0.166 0.000 2.553 650 Y HA 0.417 4.966 4.550 -0.001 0.000 0.347 650 Y C -0.934 175.052 175.900 0.143 0.000 1.019 650 Y CA -1.188 56.981 58.100 0.115 0.000 1.032 650 Y CB 1.659 40.159 38.460 0.067 0.000 1.284 650 Y HN -0.090 nan 8.280 nan 0.000 0.466 651 L N 3.702 125.042 121.223 0.194 0.000 2.333 651 L HA 0.669 5.009 4.340 -0.001 0.000 0.280 651 L C -1.402 175.476 176.870 0.014 0.000 1.004 651 L CA -0.609 54.213 54.840 -0.031 0.000 0.820 651 L CB 0.877 42.851 42.059 -0.142 0.000 1.247 651 L HN 0.539 nan 8.230 nan 0.000 0.416 652 I N 4.430 124.999 120.570 -0.001 0.000 2.321 652 I HA 0.319 4.489 4.170 -0.001 0.000 0.291 652 I C -0.113 176.031 176.117 0.044 0.000 0.998 652 I CA -0.333 60.938 61.300 -0.050 0.000 1.227 652 I CB 1.483 39.358 38.000 -0.209 0.000 1.368 652 I HN 0.579 nan 8.210 nan 0.000 0.466 653 T N 7.284 121.840 114.554 0.004 0.000 2.767 653 T HA 0.612 4.962 4.350 -0.001 0.000 0.288 653 T C -0.458 174.244 174.700 0.003 0.000 0.963 653 T CA -0.306 61.760 62.100 -0.056 0.000 1.019 653 T CB 0.476 69.311 68.868 -0.054 0.000 0.923 653 T HN 0.457 nan 8.240 nan 0.000 0.468 654 F N -0.354 119.429 119.950 -0.279 0.000 2.715 654 F HA 0.889 5.415 4.527 -0.001 0.000 0.318 654 F C -0.556 175.180 175.800 -0.107 0.000 1.141 654 F CA -1.015 56.874 58.000 -0.186 0.000 0.950 654 F CB 1.734 40.601 39.000 -0.222 0.000 1.374 654 F HN 0.481 nan 8.300 nan 0.000 0.477 655 T N 0.168 114.790 114.554 0.114 0.000 2.816 655 T HA 0.721 5.070 4.350 -0.001 0.000 0.299 655 T C -0.652 174.258 174.700 0.350 0.000 1.230 655 T CA -0.066 62.078 62.100 0.073 0.000 1.007 655 T CB 1.435 70.324 68.868 0.035 0.000 1.289 655 T HN 1.181 nan 8.240 nan 0.000 0.508 656 A N 0.000 122.969 122.820 0.248 0.000 2.254 656 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 656 A CA 0.000 52.135 52.037 0.164 0.000 0.836 656 A CB 0.000 19.041 19.000 0.069 0.000 0.831 656 A HN 0.000 nan 8.150 nan 0.000 0.486