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 3hxq_1_A DATA FIRST_RESID 502 DATA SEQUENCE PPLHDFYcSR LLDLVFLLDG SSRLSEAEFE VLKAFVVDMM ERLRISQKWV DATA SEQUENCE RVAVVEYHDG SHAYIGLKDR KRPSELRRIA SQVKYAGSQV ASTSEVLKYT DATA SEQUENCE LFQIFSKIDR PEASRIALLL MASQEPQRMS RNFVRYVQGL KKKKVIVIPV DATA SEQUENCE GIGPHANLKQ IRLIEKQAPE NKAFVLSSVD ELEQQRDEIV SYLcDLAPEA DATA SEQUENCE P 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 502 P HA 0.000 nan 4.420 nan 0.000 0.216 502 P C 0.000 177.336 177.300 0.060 0.000 1.155 502 P CA 0.000 63.136 63.100 0.059 0.000 0.800 502 P CB 0.000 31.747 31.700 0.079 0.000 0.726 503 P HA 0.391 nan 4.420 nan 0.000 0.280 503 P C -0.926 176.431 177.300 0.095 0.000 1.244 503 P CA -0.427 62.709 63.100 0.061 0.000 0.784 503 P CB 0.298 32.033 31.700 0.058 0.000 0.913 504 L N 3.385 124.632 121.223 0.041 0.000 2.462 504 L HA 0.070 4.411 4.340 0.001 0.000 0.272 504 L C 1.661 178.577 176.870 0.077 0.000 1.166 504 L CA 0.697 55.551 54.840 0.023 0.000 0.880 504 L CB -0.189 41.833 42.059 -0.062 0.000 1.142 504 L HN 0.614 nan 8.230 nan 0.000 0.473 505 H N -0.730 118.384 119.070 0.074 0.000 2.393 505 H HA 0.284 4.840 4.556 0.001 0.000 0.307 505 H C -0.308 175.069 175.328 0.082 0.000 1.038 505 H CA -0.083 56.001 56.048 0.061 0.000 1.351 505 H CB 0.317 30.105 29.762 0.043 0.000 1.464 505 H HN 0.466 nan 8.280 nan 0.000 0.575 506 D N 0.610 120.839 120.400 -0.285 0.000 2.434 506 D HA 0.142 4.783 4.640 0.001 0.000 0.275 506 D C -1.421 174.861 176.300 -0.030 0.000 1.172 506 D CA -0.221 53.733 54.000 -0.077 0.000 0.916 506 D CB 0.737 41.525 40.800 -0.020 0.000 1.041 506 D HN 0.181 nan 8.370 nan 0.000 0.501 507 F N 2.415 122.322 119.950 -0.072 0.000 2.458 507 F HA 0.397 4.924 4.527 0.001 0.000 0.336 507 F C -1.420 174.437 175.800 0.095 0.000 1.114 507 F CA -0.839 57.148 58.000 -0.021 0.000 0.987 507 F CB 1.201 40.179 39.000 -0.036 0.000 1.130 507 F HN 0.068 nan 8.300 nan 0.000 0.458 508 Y N 6.883 126.773 120.300 -0.683 0.000 2.441 508 Y HA 0.213 4.764 4.550 0.001 0.000 0.345 508 Y C -0.914 174.623 175.900 -0.605 0.000 1.129 508 Y CA -1.430 56.395 58.100 -0.459 0.000 1.333 508 Y CB 0.146 38.459 38.460 -0.245 0.000 1.104 508 Y HN 0.803 nan 8.280 nan 0.000 0.551 509 c N 4.043 122.090 118.600 -0.921 0.000 2.665 509 c HA 0.266 4.836 4.570 0.001 0.000 0.397 509 c C 0.917 174.668 174.090 -0.565 0.000 1.395 509 c CA 0.832 56.775 56.329 -0.643 0.000 1.462 509 c CB -1.795 40.573 42.510 -0.236 0.000 2.323 509 c HN 0.760 nan 8.230 nan 0.000 0.617 510 S N 7.118 122.554 115.700 -0.439 0.000 2.468 510 S HA 0.524 4.995 4.470 0.001 0.000 0.190 510 S C 0.062 174.612 174.600 -0.083 0.000 1.445 510 S CA -0.571 57.417 58.200 -0.353 0.000 1.084 510 S CB -0.481 62.485 63.200 -0.391 0.000 1.175 510 S HN 0.906 nan 8.310 nan 0.000 0.484 511 R N 1.539 122.066 120.500 0.045 0.000 2.947 511 R HA 0.517 4.857 4.340 0.001 0.000 0.253 511 R C -1.009 175.425 176.300 0.224 0.000 1.208 511 R CA -1.097 55.098 56.100 0.160 0.000 1.012 511 R CB 0.867 31.195 30.300 0.047 0.000 1.267 511 R HN 0.323 nan 8.270 nan 0.000 0.473 512 L N 2.454 123.748 121.223 0.118 0.000 2.282 512 L HA 0.417 4.757 4.340 0.001 0.000 0.287 512 L C -0.912 175.970 176.870 0.021 0.000 1.075 512 L CA -0.477 54.385 54.840 0.037 0.000 0.839 512 L CB 0.440 42.464 42.059 -0.058 0.000 1.219 512 L HN 0.238 nan 8.230 nan 0.000 0.434 513 L N 2.943 124.191 121.223 0.041 0.000 2.464 513 L HA 0.522 4.862 4.340 0.001 0.000 0.266 513 L C -1.214 175.685 176.870 0.048 0.000 0.965 513 L CA -0.199 54.659 54.840 0.030 0.000 0.833 513 L CB 2.335 44.411 42.059 0.029 0.000 1.296 513 L HN 0.254 nan 8.230 nan 0.000 0.405 514 D N 4.737 125.169 120.400 0.052 0.000 2.412 514 D HA 0.390 5.030 4.640 0.001 0.000 0.224 514 D C -0.967 175.389 176.300 0.093 0.000 1.093 514 D CA 0.067 54.130 54.000 0.106 0.000 0.850 514 D CB 1.730 42.647 40.800 0.195 0.000 1.046 514 D HN 0.317 nan 8.370 nan 0.000 0.507 515 L N 3.723 124.969 121.223 0.039 0.000 2.313 515 L HA 0.409 4.749 4.340 0.001 0.000 0.283 515 L C -1.147 175.616 176.870 -0.178 0.000 1.013 515 L CA -0.728 54.050 54.840 -0.103 0.000 0.816 515 L CB 1.770 43.721 42.059 -0.181 0.000 1.236 515 L HN 0.034 nan 8.230 nan 0.000 0.419 516 V N 5.853 125.641 119.914 -0.209 0.000 2.417 516 V HA 0.447 4.567 4.120 0.001 0.000 0.291 516 V C -0.516 175.432 176.094 -0.243 0.000 1.024 516 V CA -0.411 61.811 62.300 -0.129 0.000 0.861 516 V CB 1.233 33.053 31.823 -0.005 0.000 0.985 516 V HN 0.504 nan 8.190 nan 0.000 0.436 517 F N 5.271 125.282 119.950 0.101 0.000 2.404 517 F HA 0.628 5.156 4.527 0.000 0.000 0.354 517 F C 0.056 175.946 175.800 0.149 0.000 1.122 517 F CA -0.571 57.502 58.000 0.121 0.000 1.080 517 F CB 1.154 40.212 39.000 0.097 0.000 1.131 517 F HN 0.187 nan 8.300 nan 0.000 0.471 518 L N 5.414 126.841 121.223 0.339 0.000 2.343 518 L HA 0.492 4.832 4.340 0.001 0.000 0.278 518 L C -1.197 175.961 176.870 0.480 0.000 0.996 518 L CA -0.775 54.301 54.840 0.394 0.000 0.831 518 L CB 1.477 43.710 42.059 0.289 0.000 1.232 518 L HN 0.431 nan 8.230 nan 0.000 0.413 519 L N 3.256 124.703 121.223 0.373 0.000 2.295 519 L HA 0.309 4.649 4.340 0.001 0.000 0.281 519 L C 0.207 176.907 176.870 -0.283 0.000 1.018 519 L CA -0.193 54.746 54.840 0.163 0.000 0.841 519 L CB 1.067 43.255 42.059 0.213 0.000 1.218 519 L HN 0.436 nan 8.230 nan 0.000 0.424 520 D N 2.585 122.720 120.400 -0.441 0.000 2.581 520 D HA -0.029 4.611 4.640 0.001 0.000 0.238 520 D C 1.030 177.160 176.300 -0.283 0.000 1.145 520 D CA 0.597 54.193 54.000 -0.674 0.000 0.866 520 D CB 1.408 42.125 40.800 -0.138 0.000 1.151 520 D HN 0.720 nan 8.370 nan 0.000 0.500 521 G N 2.553 111.134 108.800 -0.365 0.000 3.337 521 G HA2 0.059 4.019 3.960 0.001 0.000 0.246 521 G HA3 0.059 4.019 3.960 0.001 0.000 0.246 521 G C 0.688 175.438 174.900 -0.249 0.000 1.131 521 G CA 0.265 45.206 45.100 -0.264 0.000 0.773 521 G HN 0.560 nan 8.290 nan 0.000 0.544 522 S N 0.039 115.652 115.700 -0.145 0.000 2.596 522 S HA 0.222 4.692 4.470 0.001 0.000 0.260 522 S C 1.667 176.214 174.600 -0.087 0.000 1.336 522 S CA 0.545 58.687 58.200 -0.097 0.000 0.993 522 S CB 1.426 64.610 63.200 -0.028 0.000 0.923 522 S HN 0.459 nan 8.310 nan 0.000 0.567 523 S N 0.415 116.076 115.700 -0.065 0.000 2.607 523 S HA 0.078 4.549 4.470 0.001 0.000 0.224 523 S C 1.517 176.152 174.600 0.058 0.000 0.969 523 S CA -0.384 57.829 58.200 0.021 0.000 0.927 523 S CB -0.338 62.862 63.200 -0.000 0.000 0.772 523 S HN 0.624 nan 8.310 nan 0.000 0.533 524 R N 0.730 121.244 120.500 0.024 0.000 2.200 524 R HA 0.218 4.558 4.340 0.001 0.000 0.234 524 R C 0.453 176.805 176.300 0.088 0.000 1.127 524 R CA 0.508 56.622 56.100 0.022 0.000 0.989 524 R CB -0.788 29.528 30.300 0.027 0.000 0.869 524 R HN 0.501 nan 8.270 nan 0.000 0.459 525 L N -0.187 121.119 121.223 0.137 0.000 2.330 525 L HA 0.279 4.619 4.340 0.001 0.000 0.271 525 L C 0.521 177.502 176.870 0.185 0.000 1.013 525 L CA -0.560 54.380 54.840 0.167 0.000 0.816 525 L CB 2.038 44.231 42.059 0.224 0.000 1.287 525 L HN -0.122 nan 8.230 nan 0.000 0.435 526 S N 0.043 115.764 115.700 0.033 0.000 2.632 526 S HA 0.050 4.520 4.470 0.001 0.000 0.267 526 S C 0.885 175.132 174.600 -0.588 0.000 1.193 526 S CA -0.484 57.601 58.200 -0.191 0.000 1.003 526 S CB 1.184 64.306 63.200 -0.129 0.000 1.073 526 S HN 0.719 nan 8.310 nan 0.000 0.553 527 E N 0.936 120.634 120.200 -0.837 0.000 2.028 527 E HA -0.098 4.252 4.350 0.001 0.000 0.191 527 E C 1.921 178.390 176.600 -0.218 0.000 0.988 527 E CA 1.544 57.475 56.400 -0.782 0.000 0.799 527 E CB -0.520 28.891 29.700 -0.481 0.000 0.755 527 E HN 0.606 nan 8.360 nan 0.000 0.447 528 A N 0.578 123.309 122.820 -0.148 0.000 1.929 528 A HA -0.134 4.187 4.320 0.001 0.000 0.216 528 A C 2.030 179.602 177.584 -0.020 0.000 1.176 528 A CA 1.456 53.459 52.037 -0.057 0.000 0.628 528 A CB -0.552 18.416 19.000 -0.054 0.000 0.816 528 A HN 0.353 nan 8.150 nan 0.000 0.444 529 E N -1.416 118.775 120.200 -0.015 0.000 2.160 529 E HA -0.194 4.157 4.350 0.001 0.000 0.195 529 E C 1.643 178.293 176.600 0.084 0.000 0.991 529 E CA 1.264 57.680 56.400 0.026 0.000 0.810 529 E CB -0.226 29.496 29.700 0.037 0.000 0.742 529 E HN 0.722 nan 8.360 nan 0.000 0.466 530 F N 1.654 121.587 119.950 -0.029 0.000 2.293 530 F HA -0.064 4.464 4.527 0.001 0.000 0.297 530 F C 2.206 178.014 175.800 0.012 0.000 1.089 530 F CA 1.131 59.153 58.000 0.036 0.000 1.377 530 F CB 0.206 39.302 39.000 0.159 0.000 1.051 530 F HN -0.141 nan 8.300 nan 0.000 0.511 531 E N 0.135 120.336 120.200 0.001 0.000 2.106 531 E HA -0.127 4.223 4.350 0.001 0.000 0.192 531 E C 2.084 178.615 176.600 -0.115 0.000 0.984 531 E CA 1.530 57.883 56.400 -0.080 0.000 0.806 531 E CB -0.451 29.239 29.700 -0.017 0.000 0.750 531 E HN 0.254 nan 8.360 nan 0.000 0.458 532 V N 0.763 120.634 119.914 -0.072 0.000 2.427 532 V HA -0.205 3.915 4.120 0.001 0.000 0.248 532 V C 2.357 178.418 176.094 -0.055 0.000 1.051 532 V CA 1.499 63.770 62.300 -0.048 0.000 1.048 532 V CB -0.576 31.232 31.823 -0.024 0.000 0.666 532 V HN 0.322 nan 8.190 nan 0.000 0.456 533 L N 0.351 121.503 121.223 -0.119 0.000 2.042 533 L HA -0.181 4.159 4.340 0.001 0.000 0.210 533 L C 2.360 179.154 176.870 -0.125 0.000 1.076 533 L CA 2.005 56.770 54.840 -0.126 0.000 0.749 533 L CB -0.659 41.274 42.059 -0.209 0.000 0.893 533 L HN 0.221 nan 8.230 nan 0.000 0.432 534 K N -0.688 119.537 120.400 -0.291 0.000 2.103 534 K HA -0.024 4.297 4.320 0.001 0.000 0.204 534 K C 2.115 178.625 176.600 -0.149 0.000 1.052 534 K CA 1.045 57.173 56.287 -0.264 0.000 0.945 534 K CB -0.355 31.942 32.500 -0.339 0.000 0.722 534 K HN 0.467 nan 8.250 nan 0.000 0.443 535 A N 1.386 124.147 122.820 -0.098 0.000 1.883 535 A HA -0.217 4.103 4.320 0.001 0.000 0.217 535 A C 2.011 179.579 177.584 -0.028 0.000 1.186 535 A CA 1.440 53.443 52.037 -0.057 0.000 0.624 535 A CB -0.788 18.195 19.000 -0.029 0.000 0.822 535 A HN 0.403 nan 8.150 nan 0.000 0.444 536 F N 0.724 120.605 119.950 -0.116 0.000 2.134 536 F HA -0.160 4.367 4.527 0.001 0.000 0.299 536 F C 2.132 177.870 175.800 -0.105 0.000 1.097 536 F CA 1.958 59.902 58.000 -0.092 0.000 1.264 536 F CB -0.297 38.657 39.000 -0.076 0.000 1.001 536 F HN 0.039 nan 8.300 nan 0.000 0.479 537 V N 0.760 120.594 119.914 -0.133 0.000 2.223 537 V HA -0.307 3.813 4.120 0.001 0.000 0.244 537 V C 2.654 178.504 176.094 -0.407 0.000 1.045 537 V CA 2.051 64.153 62.300 -0.330 0.000 1.000 537 V CB -1.200 30.434 31.823 -0.314 0.000 0.635 537 V HN 0.414 nan 8.190 nan 0.000 0.445 538 V N -0.524 119.214 119.914 -0.293 0.000 2.332 538 V HA -0.286 3.834 4.120 0.001 0.000 0.248 538 V C 2.243 178.221 176.094 -0.193 0.000 1.055 538 V CA 2.608 64.770 62.300 -0.230 0.000 1.038 538 V CB -1.088 30.637 31.823 -0.164 0.000 0.651 538 V HN 0.570 nan 8.190 nan 0.000 0.450 539 D N -0.064 120.219 120.400 -0.195 0.000 2.182 539 D HA -0.244 4.396 4.640 0.001 0.000 0.201 539 D C 1.998 178.184 176.300 -0.190 0.000 0.986 539 D CA 2.120 56.021 54.000 -0.165 0.000 0.847 539 D CB -0.212 40.494 40.800 -0.156 0.000 0.942 539 D HN 0.577 nan 8.370 nan 0.000 0.467 540 M N -1.062 118.360 119.600 -0.295 0.000 2.476 540 M HA 0.043 4.523 4.480 0.001 0.000 0.262 540 M C 1.750 177.996 176.300 -0.091 0.000 1.111 540 M CA 0.424 55.579 55.300 -0.242 0.000 1.127 540 M CB 0.117 32.480 32.600 -0.395 0.000 1.376 540 M HN -0.013 nan 8.290 nan 0.000 0.465 541 M N 0.444 119.967 119.600 -0.129 0.000 2.132 541 M HA -0.174 4.306 4.480 0.001 0.000 0.263 541 M C 1.579 177.884 176.300 0.009 0.000 1.065 541 M CA 1.742 57.006 55.300 -0.060 0.000 1.122 541 M CB -0.630 31.888 32.600 -0.138 0.000 1.365 541 M HN 0.315 nan 8.290 nan 0.000 0.411 542 E N 0.595 120.795 120.200 -0.001 0.000 2.516 542 E HA -0.117 4.234 4.350 0.001 0.000 0.199 542 E C 0.988 177.665 176.600 0.128 0.000 1.069 542 E CA 0.418 56.849 56.400 0.051 0.000 0.876 542 E CB -0.264 29.445 29.700 0.015 0.000 0.843 542 E HN 0.530 nan 8.360 nan 0.000 0.530 543 R N 0.798 121.377 120.500 0.132 0.000 2.507 543 R HA 0.337 4.678 4.340 0.001 0.000 0.298 543 R C -0.272 176.119 176.300 0.150 0.000 0.999 543 R CA -0.061 56.183 56.100 0.240 0.000 1.082 543 R CB 0.404 30.865 30.300 0.269 0.000 1.246 543 R HN 0.120 nan 8.270 nan 0.000 0.553 544 L N 0.365 121.612 121.223 0.039 0.000 2.408 544 L HA 0.477 4.818 4.340 0.001 0.000 0.268 544 L C -0.087 176.617 176.870 -0.276 0.000 0.986 544 L CA -1.088 53.658 54.840 -0.157 0.000 0.820 544 L CB 2.439 44.503 42.059 0.007 0.000 1.303 544 L HN -0.101 nan 8.230 nan 0.000 0.411 545 R N 3.173 123.314 120.500 -0.599 0.000 2.609 545 R HA 0.356 4.697 4.340 0.001 0.000 0.271 545 R C -0.620 175.645 176.300 -0.059 0.000 1.403 545 R CA -0.174 55.699 56.100 -0.378 0.000 1.138 545 R CB -0.259 29.690 30.300 -0.585 0.000 1.142 545 R HN 0.534 nan 8.270 nan 0.000 0.559 546 I N 2.725 123.319 120.570 0.039 0.000 2.452 546 I HA 0.087 4.257 4.170 0.001 0.000 0.287 546 I C 0.191 176.384 176.117 0.128 0.000 1.079 546 I CA 0.425 61.779 61.300 0.090 0.000 1.387 546 I CB 1.125 39.176 38.000 0.085 0.000 1.404 546 I HN 0.570 nan 8.210 nan 0.000 0.522 547 S N 4.424 120.228 115.700 0.173 0.000 2.578 547 S HA 0.137 4.608 4.470 0.001 0.000 0.285 547 S C 0.164 174.864 174.600 0.167 0.000 1.126 547 S CA -0.714 57.612 58.200 0.209 0.000 0.878 547 S CB 1.581 65.005 63.200 0.374 0.000 1.091 547 S HN 0.566 nan 8.310 nan 0.000 0.450 548 Q N 1.725 121.590 119.800 0.109 0.000 2.508 548 Q HA 0.057 4.398 4.340 0.001 0.000 0.214 548 Q C 0.486 176.481 176.000 -0.009 0.000 0.979 548 Q CA 0.934 56.768 55.803 0.051 0.000 0.911 548 Q CB -0.015 28.745 28.738 0.037 0.000 0.969 548 Q HN 0.434 nan 8.270 nan 0.000 0.504 549 K N -1.883 118.498 120.400 -0.031 0.000 2.478 549 K HA 0.137 4.458 4.320 0.001 0.000 0.205 549 K C 0.159 176.342 176.600 -0.694 0.000 1.033 549 K CA 0.004 56.098 56.287 -0.322 0.000 1.091 549 K CB 0.524 32.813 32.500 -0.351 0.000 0.844 549 K HN 0.140 nan 8.250 nan 0.000 0.507 550 W N -0.913 120.384 121.300 -0.005 0.000 4.483 550 W HA 0.171 4.831 4.660 0.001 0.000 0.459 550 W C -0.204 176.301 176.519 -0.023 0.000 3.471 550 W CA -0.368 56.964 57.345 -0.022 0.000 1.137 550 W CB 0.266 29.707 29.460 -0.032 0.000 2.116 550 W HN -0.452 nan 8.180 nan 0.000 0.349 551 V N 3.640 123.711 119.914 0.262 0.000 2.304 551 V HA 0.426 4.546 4.120 0.001 0.000 0.269 551 V C -0.177 175.989 176.094 0.119 0.000 1.036 551 V CA -0.638 61.741 62.300 0.132 0.000 0.840 551 V CB 0.196 32.057 31.823 0.063 0.000 1.036 551 V HN 0.089 nan 8.190 nan 0.000 0.466 552 R N 3.215 123.778 120.500 0.105 0.000 2.486 552 R HA 0.785 5.126 4.340 0.001 0.000 0.286 552 R C -0.709 175.663 176.300 0.120 0.000 0.999 552 R CA -0.580 55.582 56.100 0.104 0.000 0.993 552 R CB 2.113 32.465 30.300 0.087 0.000 1.084 552 R HN 0.598 nan 8.270 nan 0.000 0.487 553 V N -1.556 118.445 119.914 0.144 0.000 2.789 553 V HA 0.920 5.040 4.120 0.001 0.000 0.311 553 V C -0.730 175.485 176.094 0.203 0.000 1.073 553 V CA -0.989 61.445 62.300 0.223 0.000 0.921 553 V CB 1.843 33.876 31.823 0.350 0.000 1.009 553 V HN 0.896 nan 8.190 nan 0.000 0.426 554 A N 3.115 126.078 122.820 0.239 0.000 2.413 554 A HA 0.968 5.289 4.320 0.001 0.000 0.307 554 A C -0.983 176.794 177.584 0.322 0.000 1.087 554 A CA -0.810 51.343 52.037 0.194 0.000 0.750 554 A CB 2.214 21.262 19.000 0.081 0.000 1.296 554 A HN 1.502 nan 8.150 nan 0.000 0.423 555 V N 1.759 121.809 119.914 0.227 0.000 2.525 555 V HA 0.560 4.680 4.120 0.001 0.000 0.299 555 V C -0.894 175.325 176.094 0.208 0.000 1.034 555 V CA -0.416 62.028 62.300 0.239 0.000 0.863 555 V CB 1.550 33.452 31.823 0.132 0.000 0.999 555 V HN 0.719 nan 8.190 nan 0.000 0.423 556 V N 3.769 123.818 119.914 0.226 0.000 2.623 556 V HA 0.479 4.599 4.120 0.001 0.000 0.304 556 V C -0.323 175.933 176.094 0.270 0.000 1.054 556 V CA -0.628 61.778 62.300 0.175 0.000 0.882 556 V CB 2.095 33.949 31.823 0.052 0.000 1.002 556 V HN 0.878 nan 8.190 nan 0.000 0.424 557 E N 4.698 125.087 120.200 0.316 0.000 2.174 557 E HA 0.324 4.674 4.350 0.001 0.000 0.282 557 E C -1.733 174.977 176.600 0.183 0.000 0.992 557 E CA -0.476 56.107 56.400 0.305 0.000 0.803 557 E CB 1.513 31.503 29.700 0.484 0.000 1.090 557 E HN 0.714 nan 8.360 nan 0.000 0.396 558 Y N 4.600 124.940 120.300 0.067 0.000 2.326 558 Y HA 0.411 4.961 4.550 0.000 0.000 0.331 558 Y C 0.159 176.035 175.900 -0.040 0.000 0.962 558 Y CA -0.851 57.198 58.100 -0.086 0.000 1.167 558 Y CB 0.642 39.064 38.460 -0.064 0.000 1.148 558 Y HN 0.448 nan 8.280 nan 0.000 0.463 559 H N 0.819 119.938 119.070 0.082 0.000 3.547 559 H HA 0.296 4.852 4.556 0.000 0.000 0.202 559 H C -0.799 174.584 175.328 0.092 0.000 1.614 559 H CA -0.674 55.391 56.048 0.028 0.000 1.663 559 H CB -0.057 29.677 29.762 -0.047 0.000 1.038 559 H HN 0.581 nan 8.280 nan 0.000 0.903 560 D N 0.528 121.081 120.400 0.256 0.000 2.541 560 D HA 0.294 4.934 4.640 0.001 0.000 0.231 560 D C 0.232 176.603 176.300 0.117 0.000 1.163 560 D CA 1.318 55.416 54.000 0.162 0.000 1.077 560 D CB -1.138 39.753 40.800 0.152 0.000 1.110 560 D HN 0.909 nan 8.370 nan 0.000 0.499 561 G N 0.998 109.733 108.800 -0.108 0.000 2.484 561 G HA2 0.192 4.152 3.960 0.001 0.000 0.685 561 G HA3 0.192 4.152 3.960 0.001 0.000 0.685 561 G C -0.841 173.683 174.900 -0.626 0.000 1.294 561 G CA -0.429 44.537 45.100 -0.224 0.000 0.879 561 G HN 0.725 nan 8.290 nan 0.000 0.646 562 S N 0.050 115.511 115.700 -0.399 0.000 2.521 562 S HA 0.739 5.209 4.470 0.001 0.000 0.295 562 S C -0.600 173.829 174.600 -0.285 0.000 1.098 562 S CA -0.741 57.216 58.200 -0.405 0.000 0.999 562 S CB 2.009 64.942 63.200 -0.444 0.000 1.034 562 S HN 1.188 nan 8.310 nan 0.000 0.483 563 H N 1.961 120.883 119.070 -0.247 0.000 2.551 563 H HA 0.570 5.126 4.556 0.001 0.000 0.321 563 H C -0.688 174.497 175.328 -0.237 0.000 1.028 563 H CA -0.671 55.243 56.048 -0.222 0.000 1.215 563 H CB 1.107 30.761 29.762 -0.180 0.000 1.414 563 H HN 0.914 nan 8.280 nan 0.000 0.480 564 A N 5.794 128.263 122.820 -0.584 0.000 2.391 564 A HA 0.158 4.478 4.320 0.001 0.000 0.316 564 A C -0.292 176.985 177.584 -0.513 0.000 1.381 564 A CA -0.543 51.262 52.037 -0.387 0.000 0.998 564 A CB -0.360 18.543 19.000 -0.161 0.000 1.147 564 A HN 0.835 nan 8.150 nan 0.000 0.545 565 Y N 2.573 122.671 120.300 -0.338 0.000 2.200 565 Y HA 0.069 4.620 4.550 0.001 0.000 0.290 565 Y C 0.730 176.577 175.900 -0.087 0.000 1.137 565 Y CA 1.398 59.374 58.100 -0.207 0.000 1.163 565 Y CB 0.047 38.468 38.460 -0.065 0.000 0.988 565 Y HN 0.498 nan 8.280 nan 0.000 0.518 566 I N -0.354 120.284 120.570 0.113 0.000 2.466 566 I HA 0.432 4.602 4.170 0.001 0.000 0.289 566 I C 0.307 176.465 176.117 0.068 0.000 1.026 566 I CA -0.829 60.522 61.300 0.084 0.000 1.078 566 I CB 1.847 39.905 38.000 0.096 0.000 1.249 566 I HN -0.052 nan 8.210 nan 0.000 0.429 567 G N 4.668 113.497 108.800 0.049 0.000 2.412 567 G HA2 0.502 4.462 3.960 0.001 0.000 0.318 567 G HA3 0.502 4.462 3.960 0.001 0.000 0.318 567 G C 0.728 175.654 174.900 0.043 0.000 1.146 567 G CA -0.580 44.543 45.100 0.039 0.000 0.882 567 G HN 0.660 nan 8.290 nan 0.000 0.501 568 L N -0.098 121.141 121.223 0.027 0.000 2.079 568 L HA -0.088 4.252 4.340 0.001 0.000 0.210 568 L C 2.487 179.382 176.870 0.042 0.000 1.081 568 L CA 1.283 56.147 54.840 0.039 0.000 0.752 568 L CB -0.110 41.961 42.059 0.020 0.000 0.896 568 L HN 0.508 nan 8.230 nan 0.000 0.433 569 K N -0.713 119.705 120.400 0.029 0.000 2.387 569 K HA -0.007 4.313 4.320 0.001 0.000 0.198 569 K C 0.917 177.536 176.600 0.032 0.000 1.022 569 K CA -0.127 56.178 56.287 0.029 0.000 1.128 569 K CB 0.200 32.712 32.500 0.019 0.000 0.853 569 K HN 0.095 nan 8.250 nan 0.000 0.523 570 D N 1.683 122.105 120.400 0.037 0.000 2.220 570 D HA -0.223 4.418 4.640 0.001 0.000 0.198 570 D C 0.493 176.815 176.300 0.037 0.000 1.001 570 D CA 1.013 55.035 54.000 0.037 0.000 0.875 570 D CB -0.075 40.751 40.800 0.043 0.000 0.921 570 D HN 0.127 nan 8.370 nan 0.000 0.454 571 R N -0.655 119.870 120.500 0.041 0.000 3.416 571 R HA -0.260 4.081 4.340 0.001 0.000 0.263 571 R C -0.372 175.951 176.300 0.039 0.000 1.053 571 R CA 0.628 56.753 56.100 0.041 0.000 0.705 571 R CB -1.036 29.285 30.300 0.035 0.000 1.124 571 R HN 0.234 nan 8.270 nan 0.000 0.444 572 K N 0.266 120.690 120.400 0.040 0.000 2.836 572 K HA 0.271 4.591 4.320 0.001 0.000 0.300 572 K C 0.316 176.939 176.600 0.038 0.000 1.004 572 K CA -0.444 55.865 56.287 0.037 0.000 1.140 572 K CB 0.266 32.788 32.500 0.036 0.000 1.458 572 K HN 0.332 nan 8.250 nan 0.000 0.550 573 R N 0.640 121.160 120.500 0.033 0.000 2.393 573 R HA 0.257 4.598 4.340 0.001 0.000 0.310 573 R C -2.471 173.847 176.300 0.030 0.000 0.968 573 R CA -1.741 54.378 56.100 0.032 0.000 0.867 573 R CB 1.124 31.439 30.300 0.025 0.000 1.124 573 R HN 0.127 nan 8.270 nan 0.000 0.450 574 P HA -0.254 nan 4.420 nan 0.000 0.216 574 P C 1.068 178.378 177.300 0.017 0.000 1.154 574 P CA 2.016 65.136 63.100 0.033 0.000 0.865 574 P CB 0.101 31.828 31.700 0.045 0.000 0.789 575 S N -0.809 114.899 115.700 0.014 0.000 2.419 575 S HA -0.206 4.265 4.470 0.001 0.000 0.233 575 S C 2.011 176.611 174.600 0.000 0.000 1.016 575 S CA 1.332 59.534 58.200 0.004 0.000 0.974 575 S CB -0.927 62.275 63.200 0.003 0.000 0.786 575 S HN 0.298 nan 8.310 nan 0.000 0.492 576 E N 0.951 121.155 120.200 0.007 0.000 2.216 576 E HA 0.136 4.486 4.350 0.001 0.000 0.192 576 E C 1.899 178.503 176.600 0.006 0.000 0.973 576 E CA 0.123 56.528 56.400 0.008 0.000 0.851 576 E CB -0.122 29.589 29.700 0.017 0.000 0.804 576 E HN 0.527 nan 8.360 nan 0.000 0.477 577 L N 0.717 121.945 121.223 0.009 0.000 2.079 577 L HA -0.187 4.154 4.340 0.001 0.000 0.210 577 L C 2.625 179.477 176.870 -0.030 0.000 1.081 577 L CA 1.345 56.188 54.840 0.004 0.000 0.752 577 L CB -0.456 41.613 42.059 0.017 0.000 0.896 577 L HN 0.115 nan 8.230 nan 0.000 0.433 578 R N -0.591 119.885 120.500 -0.040 0.000 2.115 578 R HA -0.094 4.247 4.340 0.001 0.000 0.226 578 R C 2.365 178.626 176.300 -0.065 0.000 1.100 578 R CA 0.550 56.607 56.100 -0.072 0.000 0.980 578 R CB -0.286 29.977 30.300 -0.063 0.000 0.875 578 R HN 0.326 nan 8.270 nan 0.000 0.445 579 R N 1.401 121.879 120.500 -0.036 0.000 2.080 579 R HA -0.121 4.219 4.340 0.001 0.000 0.236 579 R C 2.240 178.522 176.300 -0.029 0.000 1.137 579 R CA 1.539 57.623 56.100 -0.026 0.000 0.943 579 R CB -0.297 29.999 30.300 -0.006 0.000 0.846 579 R HN 0.152 nan 8.270 nan 0.000 0.431 580 I N 0.761 121.322 120.570 -0.015 0.000 2.151 580 I HA -0.313 3.857 4.170 0.001 0.000 0.243 580 I C 2.600 178.662 176.117 -0.093 0.000 1.080 580 I CA 1.537 62.835 61.300 -0.004 0.000 1.339 580 I CB -0.572 37.454 38.000 0.044 0.000 1.039 580 I HN 0.294 nan 8.210 nan 0.000 0.409 581 A N 0.824 123.570 122.820 -0.125 0.000 1.978 581 A HA -0.245 4.075 4.320 0.001 0.000 0.220 581 A C 2.472 179.931 177.584 -0.209 0.000 1.170 581 A CA 2.373 54.287 52.037 -0.205 0.000 0.636 581 A CB -0.759 18.110 19.000 -0.218 0.000 0.810 581 A HN 0.593 nan 8.150 nan 0.000 0.448 582 S N -1.191 114.423 115.700 -0.142 0.000 2.414 582 S HA -0.074 4.396 4.470 0.001 0.000 0.227 582 S C 1.404 175.953 174.600 -0.084 0.000 1.022 582 S CA 0.984 59.116 58.200 -0.113 0.000 0.958 582 S CB -0.279 62.875 63.200 -0.076 0.000 0.797 582 S HN 0.523 nan 8.310 nan 0.000 0.493 583 Q N 1.472 121.229 119.800 -0.073 0.000 2.247 583 Q HA 0.369 4.710 4.340 0.001 0.000 0.234 583 Q C -0.955 175.006 176.000 -0.066 0.000 0.899 583 Q CA -0.135 55.654 55.803 -0.022 0.000 0.951 583 Q CB 0.288 29.043 28.738 0.028 0.000 1.057 583 Q HN 0.360 nan 8.270 nan 0.000 0.444 584 V N 1.679 121.489 119.914 -0.172 0.000 2.408 584 V HA 0.116 4.237 4.120 0.001 0.000 0.267 584 V C 0.182 176.393 176.094 0.194 0.000 1.047 584 V CA -0.478 61.658 62.300 -0.273 0.000 0.937 584 V CB 0.918 32.501 31.823 -0.400 0.000 0.999 584 V HN 0.278 nan 8.190 nan 0.000 0.472 585 K N 4.165 124.712 120.400 0.246 0.000 2.270 585 K HA 0.250 4.570 4.320 0.001 0.000 0.276 585 K C -0.425 176.228 176.600 0.088 0.000 1.023 585 K CA -0.494 55.919 56.287 0.211 0.000 0.955 585 K CB 0.687 33.277 32.500 0.151 0.000 0.975 585 K HN 0.633 nan 8.250 nan 0.000 0.471 586 Y N 2.141 122.372 120.300 -0.116 0.000 2.587 586 Y HA 0.107 4.658 4.550 0.001 0.000 0.344 586 Y C 0.815 176.504 175.900 -0.351 0.000 1.061 586 Y CA -0.203 57.611 58.100 -0.476 0.000 1.370 586 Y CB 0.402 38.733 38.460 -0.215 0.000 1.163 586 Y HN 0.752 nan 8.280 nan 0.000 0.527 587 A N 4.754 127.023 122.820 -0.919 0.000 1.878 587 A HA 0.210 4.531 4.320 0.001 0.000 0.213 587 A C 1.981 179.018 177.584 -0.911 0.000 1.192 587 A CA 0.736 52.353 52.037 -0.700 0.000 0.619 587 A CB -1.207 17.519 19.000 -0.457 0.000 0.837 587 A HN 1.706 nan 8.150 nan 0.000 0.446 588 G N 0.510 108.536 108.800 -1.290 0.000 2.258 588 G HA2 -0.264 3.696 3.960 0.001 0.000 0.274 588 G HA3 -0.264 3.696 3.960 0.001 0.000 0.274 588 G C 0.515 175.183 174.900 -0.386 0.000 1.021 588 G CA 0.911 45.471 45.100 -0.899 0.000 0.798 588 G HN 1.569 nan 8.290 nan 0.000 0.507 589 S N -1.514 113.989 115.700 -0.327 0.000 2.572 589 S HA 0.300 4.770 4.470 0.001 0.000 0.267 589 S C 1.173 175.709 174.600 -0.108 0.000 1.361 589 S CA 0.762 58.851 58.200 -0.184 0.000 1.009 589 S CB 1.208 64.334 63.200 -0.124 0.000 0.888 589 S HN 0.563 nan 8.310 nan 0.000 0.553 590 Q N 0.063 119.823 119.800 -0.066 0.000 2.451 590 Q HA 0.256 4.596 4.340 0.001 0.000 0.206 590 Q C -0.492 175.502 176.000 -0.011 0.000 0.947 590 Q CA 0.466 56.246 55.803 -0.038 0.000 0.937 590 Q CB 0.022 28.742 28.738 -0.030 0.000 1.025 590 Q HN 0.585 nan 8.270 nan 0.000 0.511 591 V N 0.841 120.760 119.914 0.008 0.000 2.612 591 V HA 0.741 4.861 4.120 0.001 0.000 0.301 591 V C -1.148 174.998 176.094 0.086 0.000 1.059 591 V CA -0.565 61.765 62.300 0.049 0.000 0.886 591 V CB 1.573 33.432 31.823 0.061 0.000 1.007 591 V HN 0.130 nan 8.190 nan 0.000 0.426 592 A N 2.939 125.826 122.820 0.113 0.000 2.508 592 A HA 0.643 4.964 4.320 0.001 0.000 0.336 592 A C 0.139 177.918 177.584 0.325 0.000 1.360 592 A CA -0.292 51.864 52.037 0.199 0.000 0.841 592 A CB 0.962 20.018 19.000 0.093 0.000 1.136 592 A HN 0.770 nan 8.150 nan 0.000 0.489 593 S N 2.142 118.012 115.700 0.284 0.000 2.414 593 S HA 0.221 4.692 4.470 0.001 0.000 0.290 593 S C 1.679 176.350 174.600 0.119 0.000 1.160 593 S CA 0.250 58.566 58.200 0.192 0.000 1.069 593 S CB -0.108 63.169 63.200 0.129 0.000 1.012 593 S HN 0.916 nan 8.310 nan 0.000 0.510 594 T N 2.753 117.387 114.554 0.133 0.000 2.867 594 T HA -0.093 4.258 4.350 0.001 0.000 0.268 594 T C 1.925 176.692 174.700 0.112 0.000 1.057 594 T CA 1.463 63.586 62.100 0.039 0.000 1.136 594 T CB -0.436 68.592 68.868 0.268 0.000 0.874 594 T HN 0.512 nan 8.240 nan 0.000 0.466 595 S N 1.478 117.344 115.700 0.278 0.000 2.348 595 S HA -0.098 4.372 4.470 0.001 0.000 0.221 595 S C 2.173 176.774 174.600 0.002 0.000 1.033 595 S CA 1.061 59.447 58.200 0.310 0.000 1.010 595 S CB -0.370 63.105 63.200 0.458 0.000 0.891 595 S HN 0.472 nan 8.310 nan 0.000 0.442 596 E N 0.816 121.019 120.200 0.006 0.000 2.058 596 E HA -0.108 4.242 4.350 0.001 0.000 0.194 596 E C 2.272 178.797 176.600 -0.125 0.000 0.997 596 E CA 0.881 57.240 56.400 -0.068 0.000 0.801 596 E CB -0.901 28.801 29.700 0.004 0.000 0.746 596 E HN 0.361 nan 8.360 nan 0.000 0.450 597 V N 0.920 120.738 119.914 -0.159 0.000 2.453 597 V HA -0.163 3.957 4.120 0.001 0.000 0.247 597 V C 2.296 178.292 176.094 -0.165 0.000 1.048 597 V CA 1.089 63.277 62.300 -0.188 0.000 1.049 597 V CB -0.263 31.296 31.823 -0.439 0.000 0.672 597 V HN 0.191 nan 8.190 nan 0.000 0.457 598 L N -0.037 121.051 121.223 -0.225 0.000 2.131 598 L HA -0.183 4.158 4.340 0.001 0.000 0.210 598 L C 2.576 179.246 176.870 -0.333 0.000 1.092 598 L CA 2.098 56.805 54.840 -0.222 0.000 0.759 598 L CB -0.546 41.376 42.059 -0.229 0.000 0.903 598 L HN 0.379 nan 8.230 nan 0.000 0.435 599 K N -0.307 119.771 120.400 -0.537 0.000 1.984 599 K HA -0.255 4.066 4.320 0.001 0.000 0.209 599 K C 2.288 178.745 176.600 -0.237 0.000 1.046 599 K CA 1.544 57.418 56.287 -0.689 0.000 0.934 599 K CB -0.356 31.669 32.500 -0.791 0.000 0.717 599 K HN 0.078 nan 8.250 nan 0.000 0.438 600 Y N 1.901 122.077 120.300 -0.205 0.000 2.069 600 Y HA -0.325 4.226 4.550 0.000 0.000 0.278 600 Y C 2.257 178.077 175.900 -0.132 0.000 1.175 600 Y CA 2.630 60.666 58.100 -0.107 0.000 1.134 600 Y CB -0.652 37.748 38.460 -0.100 0.000 0.965 600 Y HN 0.143 nan 8.280 nan 0.000 0.498 601 T N 0.953 115.529 114.554 0.036 0.000 2.699 601 T HA -0.242 4.108 4.350 0.001 0.000 0.268 601 T C 1.731 176.334 174.700 -0.161 0.000 1.036 601 T CA 1.632 63.686 62.100 -0.077 0.000 1.147 601 T CB -0.672 68.183 68.868 -0.023 0.000 0.862 601 T HN 0.323 nan 8.240 nan 0.000 0.446 602 L N -0.013 121.076 121.223 -0.224 0.000 2.093 602 L HA 0.120 4.461 4.340 0.001 0.000 0.208 602 L C 1.554 178.191 176.870 -0.388 0.000 1.085 602 L CA 1.771 56.411 54.840 -0.334 0.000 0.755 602 L CB -0.572 41.120 42.059 -0.612 0.000 0.904 602 L HN 0.175 nan 8.230 nan 0.000 0.435 603 F N -1.662 118.211 119.950 -0.129 0.000 2.678 603 F HA 0.154 4.681 4.527 0.001 0.000 0.291 603 F C 2.314 177.977 175.800 -0.228 0.000 1.123 603 F CA 0.216 58.131 58.000 -0.140 0.000 1.395 603 F CB -0.259 38.662 39.000 -0.131 0.000 1.121 603 F HN 0.069 nan 8.300 nan 0.000 0.592 604 Q N -0.122 119.524 119.800 -0.257 0.000 2.388 604 Q HA 0.188 4.528 4.340 0.001 0.000 0.204 604 Q C 2.446 178.241 176.000 -0.343 0.000 0.946 604 Q CA 0.921 56.456 55.803 -0.446 0.000 0.880 604 Q CB -0.035 28.000 28.738 -1.170 0.000 0.997 604 Q HN 0.368 nan 8.270 nan 0.000 0.552 605 I N -0.098 120.230 120.570 -0.403 0.000 2.235 605 I HA -0.148 4.022 4.170 0.001 0.000 0.241 605 I C 0.724 176.561 176.117 -0.467 0.000 1.085 605 I CA 1.035 62.053 61.300 -0.470 0.000 1.378 605 I CB 0.057 37.651 38.000 -0.677 0.000 1.076 605 I HN -0.007 nan 8.210 nan 0.000 0.415 606 F N 0.147 120.048 119.950 -0.081 0.000 2.925 606 F HA 0.245 4.773 4.527 0.001 0.000 0.302 606 F C 1.969 177.733 175.800 -0.060 0.000 1.189 606 F CA -0.293 57.666 58.000 -0.068 0.000 1.346 606 F CB -0.427 38.527 39.000 -0.078 0.000 0.954 606 F HN -0.129 nan 8.300 nan 0.000 0.506 607 S N 0.360 116.100 115.700 0.067 0.000 2.353 607 S HA -0.088 4.383 4.470 0.001 0.000 0.222 607 S C 1.149 175.793 174.600 0.073 0.000 1.035 607 S CA 1.316 59.558 58.200 0.071 0.000 1.025 607 S CB 0.037 63.258 63.200 0.034 0.000 0.902 607 S HN 0.330 nan 8.310 nan 0.000 0.440 608 K N 0.511 120.949 120.400 0.062 0.000 2.156 608 K HA 0.426 4.746 4.320 0.001 0.000 0.250 608 K C -0.995 175.653 176.600 0.080 0.000 0.955 608 K CA -0.750 55.569 56.287 0.054 0.000 0.855 608 K CB 1.149 33.669 32.500 0.032 0.000 1.101 608 K HN 0.159 nan 8.250 nan 0.000 0.434 609 I N 3.859 124.460 120.570 0.052 0.000 2.269 609 I HA 0.034 4.205 4.170 0.001 0.000 0.293 609 I C 0.164 176.301 176.117 0.034 0.000 1.106 609 I CA 0.070 61.397 61.300 0.045 0.000 1.248 609 I CB 0.193 38.194 38.000 0.001 0.000 1.444 609 I HN 0.635 nan 8.210 nan 0.000 0.497 610 D N 5.212 125.645 120.400 0.056 0.000 2.178 610 D HA -0.104 4.536 4.640 0.001 0.000 0.202 610 D C 0.605 176.910 176.300 0.009 0.000 0.974 610 D CA 1.126 55.146 54.000 0.033 0.000 0.841 610 D CB 0.129 40.956 40.800 0.045 0.000 0.953 610 D HN 0.551 nan 8.370 nan 0.000 0.478 611 R N -0.922 119.581 120.500 0.006 0.000 2.985 611 R HA 0.284 4.624 4.340 0.001 0.000 0.259 611 R C -2.733 173.545 176.300 -0.037 0.000 1.815 611 R CA -1.281 54.805 56.100 -0.024 0.000 1.278 611 R CB 1.001 31.282 30.300 -0.032 0.000 1.403 611 R HN -0.177 nan 8.270 nan 0.000 0.534 612 P HA -0.262 nan 4.420 nan 0.000 0.217 612 P C 1.081 178.345 177.300 -0.060 0.000 1.148 612 P CA 1.292 64.361 63.100 -0.052 0.000 0.828 612 P CB 0.271 31.945 31.700 -0.044 0.000 0.783 613 E N -0.019 120.143 120.200 -0.063 0.000 2.268 613 E HA -0.059 4.291 4.350 0.001 0.000 0.195 613 E C 0.912 177.471 176.600 -0.070 0.000 0.995 613 E CA 0.615 56.974 56.400 -0.069 0.000 0.836 613 E CB -0.736 28.914 29.700 -0.083 0.000 0.763 613 E HN 0.110 nan 8.360 nan 0.000 0.491 614 A N 0.952 123.731 122.820 -0.068 0.000 2.241 614 A HA 0.475 4.796 4.320 0.001 0.000 0.292 614 A C -0.021 177.526 177.584 -0.063 0.000 1.152 614 A CA -0.371 51.631 52.037 -0.058 0.000 0.858 614 A CB 0.806 19.779 19.000 -0.043 0.000 1.206 614 A HN 0.142 nan 8.150 nan 0.000 0.505 615 S N -0.697 114.971 115.700 -0.054 0.000 2.501 615 S HA 0.599 5.069 4.470 0.001 0.000 0.301 615 S C -0.424 174.132 174.600 -0.074 0.000 1.096 615 S CA -0.514 57.642 58.200 -0.072 0.000 1.063 615 S CB 1.269 64.434 63.200 -0.058 0.000 1.042 615 S HN 0.556 nan 8.310 nan 0.000 0.494 616 R N 1.593 122.009 120.500 -0.141 0.000 2.460 616 R HA 0.673 5.013 4.340 0.001 0.000 0.303 616 R C -0.871 175.375 176.300 -0.089 0.000 0.968 616 R CA -0.243 55.762 56.100 -0.159 0.000 0.889 616 R CB 1.043 30.992 30.300 -0.585 0.000 1.123 616 R HN 0.529 nan 8.270 nan 0.000 0.455 617 I N 1.663 122.244 120.570 0.017 0.000 2.512 617 I HA 0.364 4.534 4.170 0.001 0.000 0.287 617 I C -0.608 175.541 176.117 0.052 0.000 1.069 617 I CA -0.871 60.443 61.300 0.022 0.000 1.056 617 I CB 2.242 40.244 38.000 0.004 0.000 1.229 617 I HN 0.659 nan 8.210 nan 0.000 0.429 618 A N 6.968 129.833 122.820 0.075 0.000 2.366 618 A HA 0.504 4.824 4.320 0.001 0.000 0.322 618 A C -0.637 176.977 177.584 0.050 0.000 1.397 618 A CA -0.365 51.716 52.037 0.073 0.000 0.984 618 A CB 0.239 19.297 19.000 0.096 0.000 1.149 618 A HN 0.596 nan 8.150 nan 0.000 0.540 619 L N 3.948 125.174 121.223 0.004 0.000 2.334 619 L HA 0.330 4.670 4.340 0.001 0.000 0.286 619 L C -0.405 176.543 176.870 0.129 0.000 1.108 619 L CA -0.367 54.505 54.840 0.054 0.000 0.875 619 L CB 0.512 42.563 42.059 -0.013 0.000 1.246 619 L HN 0.593 nan 8.230 nan 0.000 0.439 620 L N 6.329 127.637 121.223 0.143 0.000 2.334 620 L HA 0.329 4.669 4.340 0.001 0.000 0.286 620 L C -0.603 176.397 176.870 0.217 0.000 1.108 620 L CA 0.197 55.142 54.840 0.176 0.000 0.875 620 L CB 0.150 42.289 42.059 0.133 0.000 1.246 620 L HN 0.464 nan 8.230 nan 0.000 0.439 621 L N 6.849 128.231 121.223 0.266 0.000 2.334 621 L HA 0.362 4.702 4.340 0.001 0.000 0.286 621 L C 0.197 177.213 176.870 0.243 0.000 1.108 621 L CA 0.032 54.996 54.840 0.208 0.000 0.875 621 L CB -0.082 42.086 42.059 0.181 0.000 1.246 621 L HN 0.640 nan 8.230 nan 0.000 0.439 622 M N 1.562 121.288 119.600 0.210 0.000 2.662 622 M HA 0.880 5.361 4.480 0.001 0.000 0.310 622 M C -0.095 176.291 176.300 0.144 0.000 1.204 622 M CA -0.579 54.858 55.300 0.228 0.000 0.891 622 M CB 2.428 35.188 32.600 0.266 0.000 1.732 622 M HN 0.264 nan 8.290 nan 0.000 0.467 623 A N 0.569 123.473 122.820 0.138 0.000 2.554 623 A HA 0.539 4.860 4.320 0.001 0.000 0.266 623 A C -0.083 177.582 177.584 0.136 0.000 0.938 623 A CA 0.195 52.305 52.037 0.121 0.000 1.045 623 A CB -0.166 18.899 19.000 0.108 0.000 1.198 623 A HN 0.985 nan 8.150 nan 0.000 0.528 624 S N -0.879 114.901 115.700 0.133 0.000 2.705 624 S HA 0.706 5.176 4.470 0.001 0.000 0.280 624 S C -1.200 173.463 174.600 0.105 0.000 1.174 624 S CA -0.704 57.566 58.200 0.116 0.000 0.823 624 S CB 1.056 64.305 63.200 0.082 0.000 1.162 624 S HN 0.212 nan 8.310 nan 0.000 0.487 625 Q N 1.251 121.098 119.800 0.078 0.000 2.339 625 Q HA 0.336 4.676 4.340 0.001 0.000 0.268 625 Q C -0.643 175.386 176.000 0.049 0.000 1.027 625 Q CA -0.493 55.342 55.803 0.053 0.000 0.759 625 Q CB 1.824 30.587 28.738 0.042 0.000 1.244 625 Q HN 0.786 nan 8.270 nan 0.000 0.464 626 E N 2.499 122.734 120.200 0.058 0.000 2.422 626 E HA 0.183 4.534 4.350 0.001 0.000 0.260 626 E C -2.128 174.497 176.600 0.041 0.000 1.108 626 E CA -1.733 54.706 56.400 0.066 0.000 0.943 626 E CB -0.078 29.678 29.700 0.093 0.000 0.961 626 E HN 0.151 nan 8.360 nan 0.000 0.443 627 P HA -0.086 nan 4.420 nan 0.000 0.264 627 P C -0.087 177.232 177.300 0.031 0.000 1.183 627 P CA 0.280 63.400 63.100 0.034 0.000 0.763 627 P CB 0.485 32.208 31.700 0.038 0.000 0.807 628 Q N 2.044 121.855 119.800 0.019 0.000 2.170 628 Q HA -0.214 4.126 4.340 0.001 0.000 0.203 628 Q C 1.935 177.950 176.000 0.024 0.000 0.976 628 Q CA 1.222 57.032 55.803 0.011 0.000 0.858 628 Q CB -0.258 28.483 28.738 0.004 0.000 0.907 628 Q HN 0.406 nan 8.270 nan 0.000 0.433 629 R N 0.502 121.021 120.500 0.032 0.000 2.280 629 R HA 0.003 4.343 4.340 0.001 0.000 0.207 629 R C 1.725 178.061 176.300 0.060 0.000 1.043 629 R CA 0.683 56.807 56.100 0.040 0.000 1.006 629 R CB 0.141 30.462 30.300 0.035 0.000 0.885 629 R HN 0.226 nan 8.270 nan 0.000 0.467 630 M N -0.703 118.941 119.600 0.072 0.000 2.541 630 M HA 0.056 4.536 4.480 0.001 0.000 0.252 630 M C 1.195 177.583 176.300 0.146 0.000 1.125 630 M CA 0.659 56.024 55.300 0.108 0.000 1.091 630 M CB 0.637 33.302 32.600 0.109 0.000 1.420 630 M HN 0.034 nan 8.290 nan 0.000 0.486 631 S N 0.031 115.795 115.700 0.108 0.000 2.603 631 S HA 0.083 4.553 4.470 0.001 0.000 0.220 631 S C 1.665 176.345 174.600 0.135 0.000 0.967 631 S CA 0.001 58.276 58.200 0.126 0.000 0.920 631 S CB -0.203 62.996 63.200 -0.002 0.000 0.773 631 S HN 0.359 nan 8.310 nan 0.000 0.529 632 R N 2.736 123.296 120.500 0.099 0.000 2.206 632 R HA -0.131 4.209 4.340 0.001 0.000 0.240 632 R C 0.559 176.879 176.300 0.035 0.000 1.117 632 R CA 1.502 57.639 56.100 0.063 0.000 0.915 632 R CB -0.650 29.686 30.300 0.061 0.000 0.888 632 R HN 0.422 nan 8.270 nan 0.000 0.432 633 N N 0.180 118.881 118.700 0.002 0.000 2.376 633 N HA -0.017 4.723 4.740 0.001 0.000 0.249 633 N C 0.878 176.134 175.510 -0.423 0.000 1.140 633 N CA -0.087 52.814 53.050 -0.249 0.000 0.870 633 N CB 0.091 38.341 38.487 -0.395 0.000 1.124 633 N HN 0.133 nan 8.380 nan 0.000 0.505 634 F N 1.647 121.502 119.950 -0.159 0.000 2.014 634 F HA -0.226 4.301 4.527 0.000 0.000 0.295 634 F C 2.177 177.928 175.800 -0.081 0.000 1.145 634 F CA 1.396 59.383 58.000 -0.022 0.000 1.178 634 F CB -0.329 38.694 39.000 0.038 0.000 0.972 634 F HN -0.172 nan 8.300 nan 0.000 0.476 635 V N 1.216 121.206 119.914 0.128 0.000 2.317 635 V HA -0.407 3.713 4.120 0.001 0.000 0.251 635 V C 2.577 178.582 176.094 -0.149 0.000 1.065 635 V CA 2.412 64.718 62.300 0.010 0.000 1.049 635 V CB -0.901 30.959 31.823 0.061 0.000 0.651 635 V HN 0.373 nan 8.190 nan 0.000 0.450 636 R N -1.105 119.253 120.500 -0.237 0.000 2.113 636 R HA -0.239 4.101 4.340 0.001 0.000 0.244 636 R C 2.337 178.480 176.300 -0.262 0.000 1.142 636 R CA 2.484 58.410 56.100 -0.290 0.000 0.953 636 R CB -0.358 29.675 30.300 -0.445 0.000 0.860 636 R HN 0.598 nan 8.270 nan 0.000 0.438 637 Y N -0.554 119.648 120.300 -0.164 0.000 2.263 637 Y HA -0.111 4.439 4.550 0.000 0.000 0.292 637 Y C 2.326 178.062 175.900 -0.274 0.000 1.130 637 Y CA 0.589 58.544 58.100 -0.241 0.000 1.179 637 Y CB -0.729 37.568 38.460 -0.272 0.000 0.998 637 Y HN -0.130 nan 8.280 nan 0.000 0.532 638 V N 0.289 120.077 119.914 -0.211 0.000 2.295 638 V HA -0.320 3.801 4.120 0.001 0.000 0.246 638 V C 2.149 178.180 176.094 -0.104 0.000 1.049 638 V CA 2.123 64.307 62.300 -0.194 0.000 1.024 638 V CB -0.769 30.924 31.823 -0.217 0.000 0.648 638 V HN 0.428 nan 8.190 nan 0.000 0.447 639 Q N 0.049 119.795 119.800 -0.091 0.000 2.123 639 Q HA -0.068 4.272 4.340 0.001 0.000 0.199 639 Q C 2.421 178.384 176.000 -0.062 0.000 0.966 639 Q CA 1.387 57.153 55.803 -0.062 0.000 0.845 639 Q CB -0.511 28.196 28.738 -0.051 0.000 0.907 639 Q HN 0.717 nan 8.270 nan 0.000 0.439 640 G N 1.054 109.814 108.800 -0.067 0.000 2.450 640 G HA2 -0.225 3.736 3.960 0.001 0.000 0.220 640 G HA3 -0.225 3.736 3.960 0.001 0.000 0.220 640 G C 1.376 176.223 174.900 -0.088 0.000 1.130 640 G CA 0.547 45.605 45.100 -0.070 0.000 0.760 640 G HN 0.173 nan 8.290 nan 0.000 0.557 641 L N -0.198 120.971 121.223 -0.091 0.000 2.179 641 L HA 0.089 4.429 4.340 0.001 0.000 0.208 641 L C 2.737 179.547 176.870 -0.100 0.000 1.096 641 L CA 1.092 55.875 54.840 -0.094 0.000 0.779 641 L CB -0.222 41.792 42.059 -0.074 0.000 0.922 641 L HN 0.192 nan 8.230 nan 0.000 0.443 642 K N 0.794 121.148 120.400 -0.077 0.000 2.063 642 K HA -0.221 4.099 4.320 0.001 0.000 0.208 642 K C 2.033 178.591 176.600 -0.070 0.000 1.048 642 K CA 1.529 57.776 56.287 -0.066 0.000 0.928 642 K CB 0.109 32.581 32.500 -0.047 0.000 0.713 642 K HN 0.184 nan 8.250 nan 0.000 0.442 643 K N 0.427 120.788 120.400 -0.065 0.000 2.097 643 K HA -0.065 4.255 4.320 0.001 0.000 0.205 643 K C 1.440 177.996 176.600 -0.073 0.000 1.050 643 K CA 1.174 57.427 56.287 -0.057 0.000 0.938 643 K CB 0.109 32.584 32.500 -0.041 0.000 0.718 643 K HN 0.064 nan 8.250 nan 0.000 0.442 644 K N 1.210 121.551 120.400 -0.098 0.000 2.546 644 K HA 0.019 4.339 4.320 0.001 0.000 0.198 644 K C -0.183 176.302 176.600 -0.192 0.000 1.028 644 K CA -0.027 56.182 56.287 -0.131 0.000 1.150 644 K CB 0.243 32.662 32.500 -0.135 0.000 0.876 644 K HN -0.130 nan 8.250 nan 0.000 0.508 645 K N 1.012 121.320 120.400 -0.152 0.000 3.257 645 K HA -0.151 4.169 4.320 0.001 0.000 0.270 645 K C -1.492 174.970 176.600 -0.231 0.000 0.984 645 K CA 0.325 56.517 56.287 -0.157 0.000 0.739 645 K CB -1.824 30.596 32.500 -0.135 0.000 1.351 645 K HN 0.005 nan 8.250 nan 0.000 0.463 646 V N 3.927 123.700 119.914 -0.235 0.000 2.349 646 V HA 0.402 4.523 4.120 0.001 0.000 0.284 646 V C 0.839 176.859 176.094 -0.123 0.000 1.014 646 V CA -0.804 61.332 62.300 -0.274 0.000 0.826 646 V CB 1.106 32.699 31.823 -0.383 0.000 1.009 646 V HN 0.303 nan 8.190 nan 0.000 0.431 647 I N 4.547 125.069 120.570 -0.080 0.000 2.813 647 I HA 0.167 4.337 4.170 0.001 0.000 0.287 647 I C -0.123 176.007 176.117 0.022 0.000 1.196 647 I CA 0.188 61.481 61.300 -0.011 0.000 1.421 647 I CB 0.831 38.843 38.000 0.020 0.000 1.365 647 I HN 0.249 nan 8.210 nan 0.000 0.591 648 V N 6.833 126.774 119.914 0.045 0.000 2.444 648 V HA 0.378 4.498 4.120 0.001 0.000 0.294 648 V C -0.156 175.999 176.094 0.101 0.000 1.022 648 V CA -0.538 61.799 62.300 0.062 0.000 0.850 648 V CB 1.847 33.692 31.823 0.037 0.000 0.992 648 V HN 0.379 nan 8.190 nan 0.000 0.426 649 I N 6.469 127.116 120.570 0.127 0.000 2.405 649 I HA 0.393 4.564 4.170 0.001 0.000 0.280 649 I C -2.645 173.575 176.117 0.172 0.000 1.027 649 I CA -2.670 58.735 61.300 0.175 0.000 1.161 649 I CB 1.471 39.619 38.000 0.247 0.000 1.300 649 I HN 0.359 nan 8.210 nan 0.000 0.463 650 P HA 0.167 nan 4.420 nan 0.000 0.276 650 P C -0.314 177.090 177.300 0.173 0.000 1.243 650 P CA -0.095 63.094 63.100 0.148 0.000 0.768 650 P CB 0.974 32.742 31.700 0.114 0.000 0.856 651 V N 4.399 124.405 119.914 0.154 0.000 2.304 651 V HA 0.429 4.549 4.120 0.001 0.000 0.278 651 V C 0.898 177.044 176.094 0.087 0.000 1.018 651 V CA -0.468 61.906 62.300 0.124 0.000 0.814 651 V CB 1.269 33.123 31.823 0.053 0.000 1.021 651 V HN 0.690 nan 8.190 nan 0.000 0.440 652 G N 6.099 114.946 108.800 0.078 0.000 2.530 652 G HA2 0.534 4.494 3.960 0.001 0.000 0.313 652 G HA3 0.534 4.494 3.960 0.001 0.000 0.313 652 G C -0.277 174.642 174.900 0.031 0.000 0.971 652 G CA -0.237 44.896 45.100 0.056 0.000 1.237 652 G HN 0.667 nan 8.290 nan 0.000 0.446 653 I N 2.664 123.253 120.570 0.032 0.000 2.307 653 I HA 0.567 4.738 4.170 0.001 0.000 0.289 653 I C 0.876 177.013 176.117 0.033 0.000 1.021 653 I CA -0.024 61.284 61.300 0.013 0.000 1.224 653 I CB 0.921 38.921 38.000 -0.001 0.000 1.376 653 I HN 0.747 nan 8.210 nan 0.000 0.470 654 G N 7.149 115.957 108.800 0.013 0.000 2.661 654 G HA2 -0.119 3.842 3.960 0.001 0.000 0.685 654 G HA3 -0.119 3.842 3.960 0.001 0.000 0.685 654 G C -2.602 172.271 174.900 -0.045 0.000 1.298 654 G CA -0.973 44.132 45.100 0.008 0.000 0.855 654 G HN 0.445 nan 8.290 nan 0.000 0.560 655 P HA 0.113 nan 4.420 nan 0.000 0.233 655 P C 0.918 178.005 177.300 -0.356 0.000 1.167 655 P CA 1.074 64.000 63.100 -0.290 0.000 0.770 655 P CB 0.041 31.481 31.700 -0.433 0.000 0.837 656 H N -1.309 117.772 119.070 0.018 0.000 2.586 656 H HA 0.388 4.945 4.556 0.001 0.000 0.273 656 H C 0.648 175.992 175.328 0.026 0.000 0.997 656 H CA -0.372 55.688 56.048 0.021 0.000 1.177 656 H CB 0.103 29.880 29.762 0.025 0.000 1.471 656 H HN 0.020 nan 8.280 nan 0.000 0.538 657 A N 2.095 124.973 122.820 0.097 0.000 2.545 657 A HA -0.074 4.247 4.320 0.001 0.000 0.253 657 A C 0.710 178.328 177.584 0.056 0.000 1.074 657 A CA -0.197 51.889 52.037 0.081 0.000 0.760 657 A CB -0.229 18.806 19.000 0.059 0.000 1.005 657 A HN 0.238 nan 8.150 nan 0.000 0.506 658 N N 2.391 121.125 118.700 0.056 0.000 2.380 658 N HA -0.044 4.697 4.740 0.001 0.000 0.292 658 N C 0.876 176.386 175.510 -0.000 0.000 1.302 658 N CA -0.053 53.007 53.050 0.017 0.000 1.007 658 N CB -0.108 38.371 38.487 -0.013 0.000 1.408 658 N HN 0.666 nan 8.380 nan 0.000 0.487 659 L N 4.666 125.887 121.223 -0.003 0.000 2.046 659 L HA -0.127 4.213 4.340 0.001 0.000 0.208 659 L C 2.275 179.133 176.870 -0.019 0.000 1.077 659 L CA 1.777 56.613 54.840 -0.008 0.000 0.747 659 L CB -0.437 41.615 42.059 -0.011 0.000 0.896 659 L HN 0.524 nan 8.230 nan 0.000 0.432 660 K N -0.760 119.619 120.400 -0.035 0.000 2.009 660 K HA -0.255 4.066 4.320 0.001 0.000 0.210 660 K C 2.068 178.626 176.600 -0.070 0.000 1.049 660 K CA 2.180 58.437 56.287 -0.050 0.000 0.929 660 K CB -0.262 32.200 32.500 -0.065 0.000 0.714 660 K HN 0.518 nan 8.250 nan 0.000 0.440 661 Q N 0.327 120.048 119.800 -0.131 0.000 2.135 661 Q HA -0.148 4.193 4.340 0.001 0.000 0.204 661 Q C 2.271 178.274 176.000 0.006 0.000 0.981 661 Q CA 1.620 57.303 55.803 -0.200 0.000 0.856 661 Q CB -0.144 28.351 28.738 -0.405 0.000 0.902 661 Q HN 0.430 nan 8.270 nan 0.000 0.425 662 I N 0.384 120.967 120.570 0.021 0.000 2.099 662 I HA -0.336 3.835 4.170 0.001 0.000 0.239 662 I C 2.396 178.541 176.117 0.047 0.000 1.066 662 I CA 1.444 62.778 61.300 0.056 0.000 1.324 662 I CB -0.321 37.700 38.000 0.036 0.000 1.037 662 I HN 0.177 nan 8.210 nan 0.000 0.401 663 R N 0.135 120.647 120.500 0.020 0.000 2.096 663 R HA -0.184 4.156 4.340 0.001 0.000 0.235 663 R C 2.260 178.581 176.300 0.035 0.000 1.127 663 R CA 1.148 57.256 56.100 0.015 0.000 0.968 663 R CB -0.495 29.805 30.300 -0.000 0.000 0.861 663 R HN 0.233 nan 8.270 nan 0.000 0.440 664 L N 1.201 122.453 121.223 0.048 0.000 2.046 664 L HA -0.138 4.202 4.340 0.001 0.000 0.208 664 L C 1.946 178.898 176.870 0.135 0.000 1.077 664 L CA 1.628 56.519 54.840 0.085 0.000 0.747 664 L CB -0.264 41.848 42.059 0.088 0.000 0.896 664 L HN 0.137 nan 8.230 nan 0.000 0.432 665 I N -0.866 119.809 120.570 0.175 0.000 2.202 665 I HA -0.281 3.889 4.170 0.001 0.000 0.242 665 I C 2.400 178.565 176.117 0.080 0.000 1.091 665 I CA 1.297 62.690 61.300 0.156 0.000 1.368 665 I CB -0.438 37.670 38.000 0.180 0.000 1.058 665 I HN 0.321 nan 8.210 nan 0.000 0.410 666 E N 1.000 121.234 120.200 0.058 0.000 2.065 666 E HA -0.333 4.017 4.350 0.001 0.000 0.201 666 E C 2.178 178.792 176.600 0.023 0.000 1.016 666 E CA 1.677 58.092 56.400 0.026 0.000 0.818 666 E CB -0.211 29.490 29.700 0.002 0.000 0.749 666 E HN 0.371 nan 8.360 nan 0.000 0.453 667 K N 0.531 120.948 120.400 0.028 0.000 2.074 667 K HA -0.245 4.076 4.320 0.001 0.000 0.209 667 K C 2.198 178.810 176.600 0.021 0.000 1.048 667 K CA 1.413 57.712 56.287 0.021 0.000 0.926 667 K CB 0.116 32.630 32.500 0.024 0.000 0.713 667 K HN 0.008 nan 8.250 nan 0.000 0.444 668 Q N -0.074 119.743 119.800 0.029 0.000 2.045 668 Q HA -0.076 4.264 4.340 0.001 0.000 0.206 668 Q C 0.597 176.602 176.000 0.008 0.000 0.991 668 Q CA 1.633 57.447 55.803 0.018 0.000 0.851 668 Q CB -0.349 28.400 28.738 0.018 0.000 0.911 668 Q HN 0.376 nan 8.270 nan 0.000 0.418 669 A N 0.194 123.021 122.820 0.012 0.000 2.371 669 A HA 0.493 4.814 4.320 0.001 0.000 0.311 669 A C -2.013 175.581 177.584 0.017 0.000 1.068 669 A CA -1.543 50.499 52.037 0.008 0.000 0.744 669 A CB 1.395 20.397 19.000 0.004 0.000 1.239 669 A HN -0.086 nan 8.150 nan 0.000 0.435 670 P HA -0.165 nan 4.420 nan 0.000 0.216 670 P C 0.901 178.226 177.300 0.041 0.000 1.150 670 P CA 1.429 64.541 63.100 0.020 0.000 0.837 670 P CB 0.250 31.959 31.700 0.015 0.000 0.786 671 E N -1.302 118.927 120.200 0.049 0.000 2.463 671 E HA -0.011 4.339 4.350 0.001 0.000 0.191 671 E C -0.069 176.607 176.600 0.125 0.000 1.083 671 E CA 0.289 56.745 56.400 0.095 0.000 0.872 671 E CB -1.094 28.640 29.700 0.056 0.000 0.966 671 E HN 0.174 nan 8.360 nan 0.000 0.491 672 N N 2.241 120.987 118.700 0.076 0.000 3.250 672 N HA 0.052 4.792 4.740 0.001 0.000 0.307 672 N C -0.355 175.172 175.510 0.029 0.000 1.355 672 N CA 0.014 53.104 53.050 0.067 0.000 1.192 672 N CB 0.289 38.803 38.487 0.045 0.000 1.478 672 N HN 0.236 nan 8.380 nan 0.000 0.543 673 K N 0.361 120.768 120.400 0.012 0.000 2.319 673 K HA 0.383 4.704 4.320 0.001 0.000 0.265 673 K C -0.397 176.063 176.600 -0.233 0.000 1.000 673 K CA -0.188 55.986 56.287 -0.188 0.000 0.943 673 K CB 0.528 32.769 32.500 -0.432 0.000 0.950 673 K HN 0.220 nan 8.250 nan 0.000 0.485 674 A N 3.149 125.770 122.820 -0.332 0.000 2.413 674 A HA 0.655 4.975 4.320 0.001 0.000 0.307 674 A C -1.558 175.764 177.584 -0.437 0.000 1.087 674 A CA -0.772 51.136 52.037 -0.215 0.000 0.750 674 A CB 0.665 19.621 19.000 -0.074 0.000 1.296 674 A HN 0.577 nan 8.150 nan 0.000 0.423 675 F N 1.294 121.201 119.950 -0.073 0.000 2.403 675 F HA 0.464 4.991 4.527 0.000 0.000 0.355 675 F C -0.051 175.719 175.800 -0.051 0.000 1.119 675 F CA -0.608 57.349 58.000 -0.072 0.000 1.007 675 F CB 2.112 41.068 39.000 -0.073 0.000 1.194 675 F HN 0.211 nan 8.300 nan 0.000 0.443 676 V N 5.761 125.718 119.914 0.071 0.000 2.318 676 V HA 0.361 4.481 4.120 0.001 0.000 0.271 676 V C 0.093 176.207 176.094 0.034 0.000 1.030 676 V CA -0.533 61.790 62.300 0.038 0.000 0.844 676 V CB 0.658 32.481 31.823 0.001 0.000 1.015 676 V HN 0.568 nan 8.190 nan 0.000 0.460 677 L N 2.934 124.172 121.223 0.024 0.000 2.352 677 L HA 0.478 4.818 4.340 0.001 0.000 0.269 677 L C 1.487 178.353 176.870 -0.008 0.000 1.034 677 L CA -0.197 54.645 54.840 0.003 0.000 0.806 677 L CB 1.680 43.723 42.059 -0.027 0.000 1.244 677 L HN 0.565 nan 8.230 nan 0.000 0.447 678 S N -0.116 115.577 115.700 -0.012 0.000 2.395 678 S HA 0.003 4.474 4.470 0.001 0.000 0.225 678 S C 0.602 175.193 174.600 -0.015 0.000 1.027 678 S CA 0.887 59.078 58.200 -0.015 0.000 0.965 678 S CB 0.133 63.326 63.200 -0.013 0.000 0.812 678 S HN 0.851 nan 8.310 nan 0.000 0.482 679 S N -1.109 114.581 115.700 -0.017 0.000 2.683 679 S HA 0.289 4.759 4.470 0.001 0.000 0.269 679 S C 0.702 175.284 174.600 -0.030 0.000 1.165 679 S CA -0.187 58.005 58.200 -0.013 0.000 0.840 679 S CB 0.883 64.080 63.200 -0.006 0.000 1.169 679 S HN 0.506 nan 8.310 nan 0.000 0.490 680 V N -0.978 118.921 119.914 -0.024 0.000 2.867 680 V HA -0.023 4.097 4.120 0.001 0.000 0.260 680 V C 1.582 177.649 176.094 -0.045 0.000 1.099 680 V CA 1.983 64.255 62.300 -0.046 0.000 1.122 680 V CB -1.292 30.517 31.823 -0.023 0.000 0.708 680 V HN 0.758 nan 8.190 nan 0.000 0.490 681 D N 1.070 121.454 120.400 -0.026 0.000 2.084 681 D HA -0.191 4.449 4.640 0.001 0.000 0.194 681 D C 2.129 178.417 176.300 -0.021 0.000 0.990 681 D CA 1.940 55.930 54.000 -0.017 0.000 0.826 681 D CB -0.249 40.545 40.800 -0.010 0.000 0.971 681 D HN 0.685 nan 8.370 nan 0.000 0.453 682 E N 0.329 120.513 120.200 -0.028 0.000 2.401 682 E HA -0.101 4.250 4.350 0.001 0.000 0.199 682 E C 2.210 178.781 176.600 -0.048 0.000 1.023 682 E CA -0.058 56.327 56.400 -0.025 0.000 0.859 682 E CB -0.064 29.624 29.700 -0.020 0.000 0.780 682 E HN 0.224 nan 8.360 nan 0.000 0.523 683 L N 0.709 121.875 121.223 -0.095 0.000 1.971 683 L HA -0.263 4.078 4.340 0.001 0.000 0.215 683 L C 2.663 179.521 176.870 -0.020 0.000 1.072 683 L CA 2.051 56.770 54.840 -0.202 0.000 0.758 683 L CB -0.408 41.461 42.059 -0.315 0.000 0.889 683 L HN 0.292 nan 8.230 nan 0.000 0.433 684 E N -0.283 119.956 120.200 0.065 0.000 2.077 684 E HA -0.285 4.065 4.350 0.001 0.000 0.193 684 E C 2.050 178.694 176.600 0.073 0.000 0.989 684 E CA 1.269 57.742 56.400 0.121 0.000 0.800 684 E CB -0.037 29.707 29.700 0.073 0.000 0.746 684 E HN 0.533 nan 8.360 nan 0.000 0.452 685 Q N -0.406 119.416 119.800 0.036 0.000 2.443 685 Q HA -0.151 4.189 4.340 0.001 0.000 0.213 685 Q C 1.005 177.023 176.000 0.030 0.000 0.982 685 Q CA 0.967 56.786 55.803 0.026 0.000 0.894 685 Q CB 0.085 28.833 28.738 0.016 0.000 0.947 685 Q HN 0.413 nan 8.270 nan 0.000 0.480 686 Q N -0.996 118.827 119.800 0.037 0.000 2.135 686 Q HA 0.189 4.529 4.340 0.001 0.000 0.231 686 Q C 0.832 176.859 176.000 0.045 0.000 0.817 686 Q CA -0.262 55.560 55.803 0.032 0.000 1.073 686 Q CB 0.742 29.491 28.738 0.019 0.000 1.176 686 Q HN 0.235 nan 8.270 nan 0.000 0.478 687 R N 0.867 121.418 120.500 0.085 0.000 2.096 687 R HA -0.172 4.168 4.340 0.001 0.000 0.240 687 R C 1.118 177.374 176.300 -0.073 0.000 1.139 687 R CA 1.863 58.001 56.100 0.063 0.000 0.952 687 R CB -0.018 30.284 30.300 0.004 0.000 0.854 687 R HN 0.257 nan 8.270 nan 0.000 0.436 688 D N 0.540 120.888 120.400 -0.087 0.000 2.078 688 D HA -0.165 4.475 4.640 0.001 0.000 0.193 688 D C 1.962 178.188 176.300 -0.122 0.000 0.990 688 D CA 1.359 55.264 54.000 -0.159 0.000 0.827 688 D CB -0.400 40.341 40.800 -0.098 0.000 0.975 688 D HN 0.323 nan 8.370 nan 0.000 0.451 689 E N 0.861 121.045 120.200 -0.026 0.000 2.118 689 E HA -0.157 4.193 4.350 0.001 0.000 0.195 689 E C 2.536 179.175 176.600 0.064 0.000 0.992 689 E CA 0.602 57.036 56.400 0.057 0.000 0.804 689 E CB -0.501 29.270 29.700 0.118 0.000 0.741 689 E HN 0.397 nan 8.360 nan 0.000 0.458 690 I N 1.134 121.645 120.570 -0.099 0.000 2.162 690 I HA -0.209 3.962 4.170 0.001 0.000 0.238 690 I C 2.589 178.673 176.117 -0.055 0.000 1.076 690 I CA 0.753 61.889 61.300 -0.272 0.000 1.353 690 I CB -0.349 37.433 38.000 -0.363 0.000 1.063 690 I HN -0.087 nan 8.210 nan 0.000 0.408 691 V N 0.521 120.373 119.914 -0.104 0.000 2.324 691 V HA -0.308 3.813 4.120 0.001 0.000 0.250 691 V C 2.553 178.592 176.094 -0.092 0.000 1.060 691 V CA 2.193 64.415 62.300 -0.130 0.000 1.042 691 V CB -0.781 30.850 31.823 -0.321 0.000 0.650 691 V HN 0.376 nan 8.190 nan 0.000 0.450 692 S N -1.263 114.346 115.700 -0.152 0.000 2.343 692 S HA -0.253 4.218 4.470 0.001 0.000 0.219 692 S C 1.848 176.536 174.600 0.147 0.000 1.033 692 S CA 2.025 60.224 58.200 -0.001 0.000 1.014 692 S CB -0.528 62.672 63.200 0.000 0.000 0.915 692 S HN 0.680 nan 8.310 nan 0.000 0.435 693 Y N 2.378 122.730 120.300 0.087 0.000 2.114 693 Y HA -0.202 4.349 4.550 0.001 0.000 0.282 693 Y C 1.952 177.926 175.900 0.124 0.000 1.165 693 Y CA 1.505 59.692 58.100 0.145 0.000 1.148 693 Y CB -0.446 38.186 38.460 0.286 0.000 0.972 693 Y HN 0.152 nan 8.280 nan 0.000 0.504 694 L N -1.216 120.145 121.223 0.229 0.000 1.994 694 L HA -0.284 4.057 4.340 0.001 0.000 0.208 694 L C 2.887 179.782 176.870 0.042 0.000 1.071 694 L CA 1.489 56.404 54.840 0.125 0.000 0.745 694 L CB -1.198 40.941 42.059 0.132 0.000 0.892 694 L HN 0.447 nan 8.230 nan 0.000 0.431 695 c N 0.746 119.410 118.600 0.107 0.000 2.436 695 c HA -0.194 4.377 4.570 0.001 0.000 0.277 695 c C 2.336 176.452 174.090 0.043 0.000 1.241 695 c CA 1.240 57.639 56.329 0.116 0.000 1.721 695 c CB -0.847 41.848 42.510 0.308 0.000 2.043 695 c HN 0.522 nan 8.230 nan 0.000 0.472 696 D N 0.423 120.845 120.400 0.036 0.000 2.384 696 D HA -0.042 4.598 4.640 0.001 0.000 0.222 696 D C 1.389 177.627 176.300 -0.103 0.000 0.976 696 D CA 0.719 54.708 54.000 -0.018 0.000 0.915 696 D CB -0.275 40.523 40.800 -0.002 0.000 0.896 696 D HN 0.395 nan 8.370 nan 0.000 0.523 697 L N -0.326 120.805 121.223 -0.152 0.000 2.611 697 L HA 0.267 4.608 4.340 0.001 0.000 0.229 697 L C 0.587 177.404 176.870 -0.089 0.000 1.137 697 L CA -0.037 54.698 54.840 -0.175 0.000 0.901 697 L CB -0.028 41.874 42.059 -0.261 0.000 1.098 697 L HN -0.176 nan 8.230 nan 0.000 0.456 698 A N -0.607 122.182 122.820 -0.052 0.000 2.340 698 A HA 0.802 5.122 4.320 0.001 0.000 0.331 698 A C -2.544 175.030 177.584 -0.018 0.000 1.140 698 A CA -1.411 50.609 52.037 -0.028 0.000 0.801 698 A CB 0.518 19.514 19.000 -0.007 0.000 1.234 698 A HN -0.078 nan 8.150 nan 0.000 0.469 699 P HA 0.262 nan 4.420 nan 0.000 0.287 699 P C -0.812 176.501 177.300 0.022 0.000 1.281 699 P CA -0.214 62.882 63.100 -0.006 0.000 0.781 699 P CB 0.661 32.349 31.700 -0.020 0.000 0.903 700 E N 2.510 122.730 120.200 0.033 0.000 2.257 700 E HA 0.422 4.772 4.350 0.001 0.000 0.278 700 E C -0.079 176.575 176.600 0.091 0.000 1.049 700 E CA -0.898 55.549 56.400 0.079 0.000 0.876 700 E CB 0.416 30.148 29.700 0.053 0.000 1.035 700 E HN 0.370 nan 8.360 nan 0.000 0.419 701 A N 5.000 127.915 122.820 0.159 0.000 2.555 701 A HA 0.135 4.456 4.320 0.001 0.000 0.233 701 A C -1.500 176.129 177.584 0.075 0.000 1.060 701 A CA -0.881 51.194 52.037 0.064 0.000 0.759 701 A CB -0.703 18.263 19.000 -0.056 0.000 0.995 701 A HN 0.635 nan 8.150 nan 0.000 0.506 702 P HA 0.000 nan 4.420 nan 0.000 0.216 702 P CA 0.000 63.113 63.100 0.022 0.000 0.800 702 P CB 0.000 31.697 31.700 -0.006 0.000 0.726