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 1auq_1_A DATA FIRST_RESID 498 DATA SEQUENCE DISEPPLHDF YcSRLLDLVF LLDGSSRLSE AEFEVLKAFV VDMMERLRIS DATA SEQUENCE QKWVRVAVVE YHDGSHAYIG LKDRKRPSEL RRIASQVKYA GSQVASTSEV DATA SEQUENCE LKYTLFQIFS KIDRPEASRI ALLLMASQEP QRMSRNFVRY VQGLKKKKVI DATA SEQUENCE VIPVGIGPHA NLKQIRLIEK QAPENKAFVL SSVDELEQQR DEIVSYLcDL DATA SEQUENCE APEAPPPT 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 498 D HA 0.000 nan 4.640 nan 0.000 0.175 498 D C 0.000 176.317 176.300 0.028 0.000 2.045 498 D CA 0.000 54.017 54.000 0.028 0.000 0.868 498 D CB 0.000 40.818 40.800 0.030 0.000 0.688 499 I N 2.904 123.493 120.570 0.032 0.000 2.373 499 I HA 0.414 4.584 4.170 -0.000 0.000 0.287 499 I C -0.852 175.289 176.117 0.040 0.000 1.124 499 I CA 0.220 61.538 61.300 0.031 0.000 1.273 499 I CB -0.169 37.848 38.000 0.028 0.000 1.578 499 I HN 0.194 nan 8.210 nan 0.000 0.572 500 S N 4.150 119.875 115.700 0.041 0.000 2.638 500 S HA 0.626 5.096 4.470 -0.000 0.000 0.274 500 S C -1.415 173.207 174.600 0.037 0.000 1.157 500 S CA -0.594 57.636 58.200 0.050 0.000 0.826 500 S CB 1.613 64.855 63.200 0.071 0.000 1.139 500 S HN 0.603 nan 8.310 nan 0.000 0.474 501 E N 1.013 121.235 120.200 0.037 0.000 2.413 501 E HA 0.605 4.955 4.350 -0.000 0.000 0.277 501 E C -2.947 173.661 176.600 0.013 0.000 0.958 501 E CA -2.038 54.372 56.400 0.018 0.000 0.779 501 E CB 0.276 29.982 29.700 0.009 0.000 1.278 501 E HN 0.347 nan 8.360 nan 0.000 0.456 502 P HA 0.208 nan 4.420 nan 0.000 0.272 502 P C -2.498 174.738 177.300 -0.107 0.000 1.248 502 P CA -0.823 62.239 63.100 -0.065 0.000 0.799 502 P CB -0.581 31.068 31.700 -0.085 0.000 0.997 503 P HA 0.234 nan 4.420 nan 0.000 0.279 503 P C 0.216 177.284 177.300 -0.387 0.000 1.239 503 P CA -0.186 62.589 63.100 -0.541 0.000 0.789 503 P CB 0.577 31.549 31.700 -1.213 0.000 0.933 504 L N 1.006 122.002 121.223 -0.379 0.000 2.446 504 L HA 0.049 4.389 4.340 -0.000 0.000 0.219 504 L C 0.516 176.993 176.870 -0.656 0.000 1.116 504 L CA 0.856 55.397 54.840 -0.498 0.000 0.844 504 L CB -0.229 41.455 42.059 -0.625 0.000 0.970 504 L HN 0.555 nan 8.230 nan 0.000 0.457 505 H N -2.697 116.278 119.070 -0.158 0.000 2.906 505 H HA 0.224 4.779 4.556 -0.000 0.000 0.337 505 H C -0.091 175.147 175.328 -0.151 0.000 1.257 505 H CA -0.923 55.072 56.048 -0.089 0.000 1.192 505 H CB 1.211 30.997 29.762 0.040 0.000 1.912 505 H HN -0.255 nan 8.280 nan 0.000 0.573 506 D N -0.035 120.441 120.400 0.128 0.000 2.201 506 D HA -0.057 4.583 4.640 -0.000 0.000 0.209 506 D C 0.098 176.484 176.300 0.143 0.000 0.961 506 D CA 0.615 54.652 54.000 0.062 0.000 0.861 506 D CB 0.193 41.036 40.800 0.073 0.000 0.997 506 D HN 0.173 nan 8.370 nan 0.000 0.486 507 F N 1.481 121.475 119.950 0.074 0.000 2.506 507 F HA 0.248 4.774 4.527 -0.000 0.000 0.371 507 F C -0.834 175.091 175.800 0.208 0.000 1.078 507 F CA -0.186 57.868 58.000 0.090 0.000 1.195 507 F CB 0.147 39.166 39.000 0.031 0.000 1.099 507 F HN -0.216 nan 8.300 nan 0.000 0.548 508 Y N 5.560 125.647 120.300 -0.355 0.000 2.474 508 Y HA 0.288 4.838 4.550 0.000 0.000 0.326 508 Y C -1.375 174.342 175.900 -0.306 0.000 1.160 508 Y CA -1.798 56.166 58.100 -0.227 0.000 1.056 508 Y CB 0.848 39.236 38.460 -0.120 0.000 1.330 508 Y HN 0.755 nan 8.280 nan 0.000 0.447 509 c N 4.319 122.697 118.600 -0.369 0.000 2.265 509 c HA 0.703 5.273 4.570 -0.000 0.000 0.332 509 c C 0.096 173.945 174.090 -0.403 0.000 1.248 509 c CA 0.002 56.134 56.329 -0.327 0.000 1.727 509 c CB -0.816 41.559 42.510 -0.226 0.000 2.348 509 c HN 0.743 nan 8.230 nan 0.000 0.519 510 S N 7.017 122.547 115.700 -0.283 0.000 2.080 510 S HA 0.538 5.008 4.470 -0.000 0.000 0.162 510 S C -0.181 174.443 174.600 0.040 0.000 1.618 510 S CA -0.498 57.534 58.200 -0.280 0.000 1.200 510 S CB -0.480 62.459 63.200 -0.436 0.000 1.135 510 S HN 0.913 nan 8.310 nan 0.000 0.455 511 R N 1.011 121.591 120.500 0.133 0.000 2.885 511 R HA 0.503 4.843 4.340 -0.000 0.000 0.260 511 R C -1.001 175.404 176.300 0.175 0.000 1.107 511 R CA -1.042 55.163 56.100 0.175 0.000 0.978 511 R CB 1.099 31.424 30.300 0.043 0.000 1.227 511 R HN 0.349 nan 8.270 nan 0.000 0.473 512 L N 2.756 124.023 121.223 0.073 0.000 2.334 512 L HA 0.335 4.675 4.340 -0.000 0.000 0.286 512 L C -0.814 176.055 176.870 -0.002 0.000 1.108 512 L CA -0.256 54.585 54.840 0.002 0.000 0.875 512 L CB 0.218 42.241 42.059 -0.061 0.000 1.246 512 L HN 0.213 nan 8.230 nan 0.000 0.439 513 L N 2.839 124.071 121.223 0.016 0.000 2.434 513 L HA 0.590 4.929 4.340 -0.000 0.000 0.260 513 L C -1.438 175.450 176.870 0.030 0.000 0.983 513 L CA -0.204 54.640 54.840 0.006 0.000 0.820 513 L CB 2.479 44.533 42.059 -0.009 0.000 1.361 513 L HN 0.196 nan 8.230 nan 0.000 0.410 514 D N 3.858 124.288 120.400 0.050 0.000 2.461 514 D HA 0.449 5.089 4.640 -0.000 0.000 0.240 514 D C -1.234 175.132 176.300 0.110 0.000 1.094 514 D CA 0.117 54.186 54.000 0.115 0.000 0.868 514 D CB 1.601 42.549 40.800 0.246 0.000 1.062 514 D HN 0.394 nan 8.370 nan 0.000 0.530 515 L N 3.290 124.531 121.223 0.030 0.000 2.296 515 L HA 0.510 4.850 4.340 -0.000 0.000 0.286 515 L C -1.264 175.534 176.870 -0.120 0.000 1.023 515 L CA -0.663 54.122 54.840 -0.092 0.000 0.812 515 L CB 1.659 43.575 42.059 -0.240 0.000 1.223 515 L HN 0.071 nan 8.230 nan 0.000 0.421 516 V N 6.100 125.963 119.914 -0.085 0.000 2.370 516 V HA 0.393 4.513 4.120 -0.000 0.000 0.283 516 V C -0.433 175.624 176.094 -0.061 0.000 1.023 516 V CA -0.298 62.001 62.300 -0.001 0.000 0.857 516 V CB 0.977 32.868 31.823 0.113 0.000 0.985 516 V HN 0.519 nan 8.190 nan 0.000 0.443 517 F N 5.493 125.518 119.950 0.124 0.000 2.391 517 F HA 0.541 5.068 4.527 -0.000 0.000 0.359 517 F C 0.177 176.084 175.800 0.179 0.000 1.122 517 F CA -0.475 57.607 58.000 0.137 0.000 1.120 517 F CB 1.008 40.066 39.000 0.096 0.000 1.142 517 F HN 0.228 nan 8.300 nan 0.000 0.483 518 L N 5.716 127.162 121.223 0.373 0.000 2.301 518 L HA 0.395 4.735 4.340 -0.000 0.000 0.278 518 L C -0.996 176.195 176.870 0.536 0.000 1.022 518 L CA -0.734 54.343 54.840 0.394 0.000 0.854 518 L CB 0.756 42.957 42.059 0.236 0.000 1.226 518 L HN 0.399 nan 8.230 nan 0.000 0.429 519 L N 3.032 124.538 121.223 0.471 0.000 2.276 519 L HA 0.254 4.594 4.340 -0.000 0.000 0.286 519 L C 0.541 177.419 176.870 0.013 0.000 1.061 519 L CA 0.106 55.137 54.840 0.317 0.000 0.807 519 L CB 0.617 42.829 42.059 0.255 0.000 1.177 519 L HN 0.420 nan 8.230 nan 0.000 0.429 520 D N 2.497 122.822 120.400 -0.125 0.000 2.434 520 D HA 0.032 4.672 4.640 -0.000 0.000 0.252 520 D C 0.872 176.996 176.300 -0.294 0.000 1.185 520 D CA 0.401 54.081 54.000 -0.533 0.000 0.886 520 D CB 1.429 42.143 40.800 -0.144 0.000 1.148 520 D HN 0.735 nan 8.370 nan 0.000 0.483 521 G N 2.405 110.924 108.800 -0.469 0.000 3.337 521 G HA2 0.044 4.004 3.960 -0.000 0.000 0.246 521 G HA3 0.044 4.004 3.960 -0.000 0.000 0.246 521 G C 0.724 175.340 174.900 -0.473 0.000 1.131 521 G CA 0.114 44.942 45.100 -0.454 0.000 0.773 521 G HN 0.511 nan 8.290 nan 0.000 0.544 522 S N -0.055 115.451 115.700 -0.324 0.000 2.641 522 S HA 0.273 4.743 4.470 -0.000 0.000 0.261 522 S C 1.645 176.104 174.600 -0.235 0.000 1.257 522 S CA 0.515 58.573 58.200 -0.236 0.000 0.983 522 S CB 1.346 64.466 63.200 -0.133 0.000 0.990 522 S HN 0.372 nan 8.310 nan 0.000 0.572 523 S N -0.108 115.499 115.700 -0.155 0.000 2.603 523 S HA 0.113 4.583 4.470 -0.000 0.000 0.220 523 S C 1.451 176.029 174.600 -0.037 0.000 0.967 523 S CA -0.479 57.682 58.200 -0.066 0.000 0.920 523 S CB -0.298 62.867 63.200 -0.059 0.000 0.773 523 S HN 0.596 nan 8.310 nan 0.000 0.529 524 R N 0.917 121.378 120.500 -0.065 0.000 2.189 524 R HA 0.253 4.593 4.340 -0.000 0.000 0.223 524 R C 0.357 176.659 176.300 0.003 0.000 1.092 524 R CA 0.383 56.439 56.100 -0.073 0.000 0.989 524 R CB -0.763 29.503 30.300 -0.058 0.000 0.876 524 R HN 0.470 nan 8.270 nan 0.000 0.457 525 L N 1.234 122.492 121.223 0.058 0.000 2.322 525 L HA 0.238 4.578 4.340 -0.000 0.000 0.281 525 L C 0.493 177.473 176.870 0.182 0.000 1.014 525 L CA -0.616 54.301 54.840 0.129 0.000 0.815 525 L CB 1.889 44.080 42.059 0.220 0.000 1.247 525 L HN 0.010 nan 8.230 nan 0.000 0.421 526 S N 0.425 116.167 115.700 0.070 0.000 2.681 526 S HA 0.145 4.615 4.470 -0.000 0.000 0.270 526 S C 0.888 175.263 174.600 -0.375 0.000 1.209 526 S CA -0.507 57.645 58.200 -0.080 0.000 0.988 526 S CB 1.554 64.701 63.200 -0.088 0.000 1.006 526 S HN 0.734 nan 8.310 nan 0.000 0.558 527 E N 1.002 120.671 120.200 -0.885 0.000 2.097 527 E HA -0.199 4.150 4.350 -0.000 0.000 0.196 527 E C 2.010 178.421 176.600 -0.315 0.000 1.000 527 E CA 1.716 57.504 56.400 -1.021 0.000 0.804 527 E CB -0.760 28.500 29.700 -0.733 0.000 0.740 527 E HN 0.789 nan 8.360 nan 0.000 0.454 528 A N 0.402 123.104 122.820 -0.197 0.000 1.930 528 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 528 A C 1.983 179.550 177.584 -0.027 0.000 1.175 528 A CA 1.580 53.566 52.037 -0.085 0.000 0.627 528 A CB -0.442 18.516 19.000 -0.071 0.000 0.815 528 A HN 0.359 nan 8.150 nan 0.000 0.443 529 E N -1.562 118.636 120.200 -0.004 0.000 2.107 529 E HA -0.097 4.253 4.350 -0.000 0.000 0.191 529 E C 1.679 178.350 176.600 0.119 0.000 0.982 529 E CA 0.843 57.270 56.400 0.046 0.000 0.809 529 E CB -0.204 29.530 29.700 0.057 0.000 0.756 529 E HN 0.639 nan 8.360 nan 0.000 0.459 530 F N 2.456 122.401 119.950 -0.009 0.000 2.171 530 F HA -0.166 4.361 4.527 0.000 0.000 0.300 530 F C 2.061 177.876 175.800 0.025 0.000 1.090 530 F CA 1.220 59.258 58.000 0.064 0.000 1.293 530 F CB 0.120 39.258 39.000 0.230 0.000 1.013 530 F HN -0.114 nan 8.300 nan 0.000 0.486 531 E N -0.004 120.216 120.200 0.035 0.000 2.153 531 E HA -0.148 4.202 4.350 -0.000 0.000 0.194 531 E C 2.524 179.072 176.600 -0.087 0.000 0.988 531 E CA 1.288 57.648 56.400 -0.066 0.000 0.811 531 E CB -0.836 28.848 29.700 -0.026 0.000 0.746 531 E HN 0.328 nan 8.360 nan 0.000 0.466 532 V N 1.228 121.115 119.914 -0.045 0.000 2.548 532 V HA -0.189 3.931 4.120 -0.000 0.000 0.249 532 V C 2.336 178.415 176.094 -0.025 0.000 1.055 532 V CA 0.992 63.276 62.300 -0.027 0.000 1.065 532 V CB -0.438 31.377 31.823 -0.013 0.000 0.681 532 V HN 0.149 nan 8.190 nan 0.000 0.462 533 L N 0.451 121.633 121.223 -0.069 0.000 1.994 533 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 533 L C 2.383 179.200 176.870 -0.089 0.000 1.071 533 L CA 1.998 56.801 54.840 -0.061 0.000 0.745 533 L CB -0.732 41.258 42.059 -0.114 0.000 0.892 533 L HN 0.189 nan 8.230 nan 0.000 0.431 534 K N -0.635 119.587 120.400 -0.297 0.000 2.103 534 K HA -0.110 4.210 4.320 -0.000 0.000 0.207 534 K C 2.035 178.532 176.600 -0.172 0.000 1.048 534 K CA 1.351 57.455 56.287 -0.305 0.000 0.930 534 K CB -0.390 31.869 32.500 -0.402 0.000 0.716 534 K HN 0.477 nan 8.250 nan 0.000 0.444 535 A N 0.637 123.399 122.820 -0.098 0.000 1.969 535 A HA -0.134 4.186 4.320 -0.000 0.000 0.218 535 A C 1.929 179.509 177.584 -0.007 0.000 1.169 535 A CA 0.878 52.883 52.037 -0.054 0.000 0.635 535 A CB -0.551 18.433 19.000 -0.026 0.000 0.810 535 A HN 0.377 nan 8.150 nan 0.000 0.445 536 F N 0.687 120.568 119.950 -0.115 0.000 2.146 536 F HA -0.119 4.408 4.527 -0.000 0.000 0.298 536 F C 2.121 177.851 175.800 -0.117 0.000 1.096 536 F CA 1.786 59.736 58.000 -0.084 0.000 1.275 536 F CB -0.410 38.556 39.000 -0.057 0.000 1.008 536 F HN 0.017 nan 8.300 nan 0.000 0.480 537 V N -0.171 119.585 119.914 -0.262 0.000 2.295 537 V HA -0.297 3.823 4.120 -0.000 0.000 0.246 537 V C 2.477 178.240 176.094 -0.553 0.000 1.049 537 V CA 1.745 63.691 62.300 -0.590 0.000 1.024 537 V CB -0.859 30.649 31.823 -0.525 0.000 0.648 537 V HN 0.283 nan 8.190 nan 0.000 0.447 538 V N 1.796 121.513 119.914 -0.329 0.000 2.287 538 V HA -0.293 3.827 4.120 -0.000 0.000 0.248 538 V C 2.244 178.245 176.094 -0.155 0.000 1.053 538 V CA 2.521 64.690 62.300 -0.218 0.000 1.027 538 V CB -0.958 30.784 31.823 -0.136 0.000 0.646 538 V HN 0.879 nan 8.190 nan 0.000 0.447 539 D N -1.436 118.878 120.400 -0.144 0.000 2.269 539 D HA -0.157 4.482 4.640 -0.000 0.000 0.208 539 D C 1.960 178.200 176.300 -0.101 0.000 0.963 539 D CA 0.713 54.665 54.000 -0.080 0.000 0.864 539 D CB -0.292 40.476 40.800 -0.052 0.000 0.936 539 D HN 0.241 nan 8.370 nan 0.000 0.505 540 M N 0.051 119.507 119.600 -0.240 0.000 2.077 540 M HA -0.018 4.462 4.480 -0.000 0.000 0.261 540 M C 2.227 178.533 176.300 0.011 0.000 1.070 540 M CA 1.241 56.449 55.300 -0.153 0.000 1.125 540 M CB -0.627 31.849 32.600 -0.206 0.000 1.339 540 M HN 0.149 nan 8.290 nan 0.000 0.409 541 M N -0.317 119.254 119.600 -0.047 0.000 2.144 541 M HA -0.247 4.233 4.480 -0.000 0.000 0.260 541 M C 1.812 178.159 176.300 0.080 0.000 1.067 541 M CA 1.673 56.987 55.300 0.023 0.000 1.095 541 M CB -0.564 31.990 32.600 -0.077 0.000 1.365 541 M HN 0.291 nan 8.290 nan 0.000 0.406 542 E N -0.148 120.113 120.200 0.101 0.000 2.204 542 E HA -0.158 4.192 4.350 -0.000 0.000 0.195 542 E C 1.201 178.020 176.600 0.365 0.000 0.990 542 E CA 0.781 57.309 56.400 0.213 0.000 0.821 542 E CB -0.061 29.817 29.700 0.297 0.000 0.750 542 E HN 0.492 nan 8.360 nan 0.000 0.477 543 R N 0.366 121.046 120.500 0.299 0.000 2.568 543 R HA 0.178 4.517 4.340 -0.000 0.000 0.288 543 R C -0.782 175.596 176.300 0.130 0.000 1.077 543 R CA -0.163 56.145 56.100 0.347 0.000 1.102 543 R CB 0.304 30.810 30.300 0.343 0.000 1.278 543 R HN -0.084 nan 8.270 nan 0.000 0.560 544 L N 0.001 121.242 121.223 0.030 0.000 2.401 544 L HA 0.362 4.702 4.340 -0.000 0.000 0.266 544 L C -0.220 176.361 176.870 -0.481 0.000 0.991 544 L CA -0.867 53.843 54.840 -0.215 0.000 0.818 544 L CB 1.857 43.898 42.059 -0.031 0.000 1.321 544 L HN -0.032 nan 8.230 nan 0.000 0.413 545 R N 3.945 123.978 120.500 -0.779 0.000 2.593 545 R HA 0.431 4.771 4.340 -0.000 0.000 0.282 545 R C -0.722 175.476 176.300 -0.169 0.000 1.300 545 R CA -0.308 55.384 56.100 -0.681 0.000 1.221 545 R CB -0.186 29.601 30.300 -0.856 0.000 1.157 545 R HN 0.586 nan 8.270 nan 0.000 0.555 546 I N 2.589 123.136 120.570 -0.039 0.000 2.517 546 I HA 0.057 4.227 4.170 -0.000 0.000 0.285 546 I C 0.198 176.381 176.117 0.110 0.000 1.106 546 I CA 0.591 61.924 61.300 0.055 0.000 1.402 546 I CB 1.129 39.168 38.000 0.065 0.000 1.399 546 I HN 0.542 nan 8.210 nan 0.000 0.535 547 S N 4.036 119.828 115.700 0.153 0.000 2.608 547 S HA 0.133 4.603 4.470 -0.000 0.000 0.285 547 S C 0.082 174.757 174.600 0.124 0.000 1.108 547 S CA -0.617 57.692 58.200 0.182 0.000 0.858 547 S CB 1.616 65.031 63.200 0.359 0.000 1.077 547 S HN 0.578 nan 8.310 nan 0.000 0.450 548 Q N 1.481 121.322 119.800 0.068 0.000 2.234 548 Q HA 0.054 4.394 4.340 -0.000 0.000 0.206 548 Q C 1.122 177.087 176.000 -0.057 0.000 0.980 548 Q CA 1.662 57.472 55.803 0.012 0.000 0.869 548 Q CB 0.097 28.838 28.738 0.005 0.000 0.912 548 Q HN 0.473 nan 8.270 nan 0.000 0.436 549 K N -2.212 118.116 120.400 -0.120 0.000 2.374 549 K HA 0.068 4.388 4.320 -0.000 0.000 0.196 549 K C 0.367 176.546 176.600 -0.701 0.000 1.023 549 K CA 0.179 56.228 56.287 -0.397 0.000 1.103 549 K CB 0.301 32.515 32.500 -0.476 0.000 0.848 549 K HN 0.217 nan 8.250 nan 0.000 0.528 550 W N -0.249 121.036 121.300 -0.025 0.000 4.478 550 W HA 0.225 4.886 4.660 0.000 0.000 0.466 550 W C -0.057 176.432 176.519 -0.051 0.000 3.462 550 W CA -0.475 56.842 57.345 -0.046 0.000 1.151 550 W CB -0.062 29.358 29.460 -0.065 0.000 2.118 550 W HN -0.488 nan 8.180 nan 0.000 0.352 551 V N 2.915 122.963 119.914 0.223 0.000 2.370 551 V HA 0.451 4.571 4.120 -0.000 0.000 0.279 551 V C -0.195 175.950 176.094 0.086 0.000 1.029 551 V CA -0.839 61.518 62.300 0.096 0.000 0.870 551 V CB 0.820 32.660 31.823 0.028 0.000 0.984 551 V HN 0.114 nan 8.190 nan 0.000 0.451 552 R N 3.118 123.660 120.500 0.070 0.000 2.604 552 R HA 0.814 5.154 4.340 -0.000 0.000 0.287 552 R C -0.891 175.458 176.300 0.082 0.000 0.970 552 R CA -0.649 55.494 56.100 0.071 0.000 0.946 552 R CB 2.233 32.565 30.300 0.054 0.000 1.127 552 R HN 0.645 nan 8.270 nan 0.000 0.473 553 V N -1.532 118.445 119.914 0.105 0.000 2.914 553 V HA 0.965 5.085 4.120 -0.000 0.000 0.314 553 V C -0.694 175.492 176.094 0.153 0.000 1.084 553 V CA -0.991 61.406 62.300 0.162 0.000 0.963 553 V CB 1.875 33.863 31.823 0.274 0.000 1.025 553 V HN 0.896 nan 8.190 nan 0.000 0.432 554 A N 2.601 125.534 122.820 0.188 0.000 2.435 554 A HA 0.931 5.251 4.320 -0.000 0.000 0.304 554 A C -1.117 176.633 177.584 0.278 0.000 1.064 554 A CA -0.734 51.404 52.037 0.169 0.000 0.727 554 A CB 2.202 21.249 19.000 0.078 0.000 1.284 554 A HN 1.432 nan 8.150 nan 0.000 0.415 555 V N 2.033 122.101 119.914 0.256 0.000 2.525 555 V HA 0.560 4.680 4.120 -0.000 0.000 0.299 555 V C -0.857 175.417 176.094 0.300 0.000 1.034 555 V CA -0.423 62.042 62.300 0.276 0.000 0.863 555 V CB 1.623 33.542 31.823 0.160 0.000 0.999 555 V HN 0.742 nan 8.190 nan 0.000 0.423 556 V N 3.827 123.923 119.914 0.304 0.000 2.577 556 V HA 0.496 4.616 4.120 -0.000 0.000 0.303 556 V C -0.233 176.075 176.094 0.358 0.000 1.042 556 V CA -0.676 61.800 62.300 0.295 0.000 0.872 556 V CB 1.997 33.923 31.823 0.171 0.000 0.998 556 V HN 0.878 nan 8.190 nan 0.000 0.423 557 E N 4.770 125.217 120.200 0.411 0.000 2.174 557 E HA 0.377 4.727 4.350 -0.000 0.000 0.282 557 E C -1.725 175.085 176.600 0.350 0.000 0.992 557 E CA -0.390 56.239 56.400 0.381 0.000 0.803 557 E CB 1.572 31.548 29.700 0.460 0.000 1.090 557 E HN 0.713 nan 8.360 nan 0.000 0.396 558 Y N 3.599 124.003 120.300 0.173 0.000 2.468 558 Y HA 0.542 5.092 4.550 -0.000 0.000 0.342 558 Y C 0.223 176.199 175.900 0.126 0.000 1.021 558 Y CA -0.654 57.501 58.100 0.092 0.000 1.079 558 Y CB 1.106 39.580 38.460 0.022 0.000 1.226 558 Y HN 0.573 nan 8.280 nan 0.000 0.460 559 H N 0.113 119.191 119.070 0.013 0.000 5.309 559 H HA 0.263 4.819 4.556 -0.000 0.000 0.131 559 H C -0.161 175.173 175.328 0.011 0.000 1.314 559 H CA 0.181 56.182 56.048 -0.078 0.000 0.183 559 H CB -0.259 29.383 29.762 -0.201 0.000 1.677 559 H HN 0.587 nan 8.280 nan 0.000 0.200 560 D N 0.970 121.207 120.400 -0.272 0.000 2.117 560 D HA 0.127 4.766 4.640 -0.000 0.000 0.198 560 D C 1.143 177.274 176.300 -0.282 0.000 0.982 560 D CA 1.705 55.600 54.000 -0.174 0.000 0.828 560 D CB -0.226 40.542 40.800 -0.053 0.000 0.967 560 D HN 0.561 nan 8.370 nan 0.000 0.464 561 G N -1.722 106.695 108.800 -0.638 0.000 3.262 561 G HA2 0.555 4.515 3.960 -0.000 0.000 0.229 561 G HA3 0.555 4.515 3.960 -0.000 0.000 0.229 561 G C -1.080 173.539 174.900 -0.469 0.000 1.280 561 G CA -0.345 44.520 45.100 -0.392 0.000 0.951 561 G HN 0.047 nan 8.290 nan 0.000 0.589 562 S N -0.769 114.775 115.700 -0.260 0.000 2.500 562 S HA 0.505 4.975 4.470 -0.000 0.000 0.301 562 S C -1.233 173.358 174.600 -0.015 0.000 1.092 562 S CA -0.485 57.578 58.200 -0.228 0.000 1.030 562 S CB 1.220 64.052 63.200 -0.614 0.000 1.031 562 S HN 0.512 nan 8.310 nan 0.000 0.483 563 H N 1.298 120.341 119.070 -0.046 0.000 2.718 563 H HA 0.472 5.028 4.556 -0.000 0.000 0.295 563 H C -0.265 175.009 175.328 -0.088 0.000 1.051 563 H CA -0.625 55.379 56.048 -0.073 0.000 1.260 563 H CB 0.959 30.727 29.762 0.009 0.000 1.403 563 H HN 0.717 nan 8.280 nan 0.000 0.488 564 A N 3.429 126.215 122.820 -0.057 0.000 2.309 564 A HA 0.187 4.506 4.320 -0.000 0.000 0.290 564 A C -0.481 177.096 177.584 -0.012 0.000 1.206 564 A CA -0.309 51.761 52.037 0.054 0.000 0.850 564 A CB 0.132 19.201 19.000 0.115 0.000 1.118 564 A HN 0.738 nan 8.150 nan 0.000 0.523 565 Y N 2.059 122.411 120.300 0.087 0.000 2.479 565 Y HA 0.271 4.821 4.550 -0.000 0.000 0.283 565 Y C 0.486 176.423 175.900 0.062 0.000 1.109 565 Y CA 0.226 58.366 58.100 0.068 0.000 1.239 565 Y CB 0.555 39.058 38.460 0.071 0.000 1.108 565 Y HN 0.417 nan 8.280 nan 0.000 0.548 566 I N -0.006 120.709 120.570 0.242 0.000 2.499 566 I HA 0.446 4.616 4.170 -0.000 0.000 0.288 566 I C 0.317 176.513 176.117 0.132 0.000 1.048 566 I CA -0.749 60.648 61.300 0.161 0.000 1.062 566 I CB 1.248 39.340 38.000 0.153 0.000 1.238 566 I HN -0.003 nan 8.210 nan 0.000 0.426 567 G N 4.629 113.482 108.800 0.088 0.000 2.417 567 G HA2 0.571 4.531 3.960 -0.000 0.000 0.334 567 G HA3 0.571 4.531 3.960 -0.000 0.000 0.334 567 G C 0.793 175.712 174.900 0.030 0.000 1.150 567 G CA -0.563 44.568 45.100 0.051 0.000 0.923 567 G HN 0.598 nan 8.290 nan 0.000 0.485 568 L N 0.023 121.239 121.223 -0.011 0.000 2.043 568 L HA -0.125 4.215 4.340 -0.000 0.000 0.212 568 L C 2.591 179.466 176.870 0.008 0.000 1.075 568 L CA 1.326 56.162 54.840 -0.007 0.000 0.752 568 L CB -0.130 41.897 42.059 -0.054 0.000 0.891 568 L HN 0.507 nan 8.230 nan 0.000 0.432 569 K N -0.551 119.847 120.400 -0.002 0.000 2.487 569 K HA 0.001 4.321 4.320 -0.000 0.000 0.192 569 K C -0.234 176.376 176.600 0.016 0.000 1.027 569 K CA -0.076 56.214 56.287 0.004 0.000 1.054 569 K CB -0.084 32.412 32.500 -0.006 0.000 0.824 569 K HN 0.168 nan 8.250 nan 0.000 0.510 570 D N 2.267 122.683 120.400 0.026 0.000 2.368 570 D HA -0.049 4.591 4.640 -0.000 0.000 0.268 570 D C -0.115 176.205 176.300 0.035 0.000 1.298 570 D CA 0.417 54.436 54.000 0.033 0.000 0.938 570 D CB 0.378 41.205 40.800 0.045 0.000 1.101 570 D HN -0.018 nan 8.370 nan 0.000 0.509 571 R N 3.529 124.046 120.500 0.029 0.000 2.891 571 R HA 0.140 4.480 4.340 -0.000 0.000 0.248 571 R C -0.446 175.873 176.300 0.032 0.000 1.439 571 R CA -0.115 56.004 56.100 0.031 0.000 1.288 571 R CB -0.118 30.197 30.300 0.024 0.000 1.212 571 R HN 0.276 nan 8.270 nan 0.000 0.605 572 K N 2.392 122.815 120.400 0.038 0.000 2.443 572 K HA 0.356 4.676 4.320 -0.000 0.000 0.251 572 K C -0.590 176.034 176.600 0.040 0.000 0.972 572 K CA -1.070 55.238 56.287 0.036 0.000 0.833 572 K CB 2.239 34.762 32.500 0.038 0.000 1.317 572 K HN 0.464 nan 8.250 nan 0.000 0.441 573 R N 0.597 121.118 120.500 0.035 0.000 2.641 573 R HA 0.132 4.472 4.340 -0.000 0.000 0.269 573 R C -2.178 174.145 176.300 0.038 0.000 1.074 573 R CA -1.313 54.810 56.100 0.037 0.000 1.133 573 R CB -0.196 30.121 30.300 0.029 0.000 1.029 573 R HN 0.189 nan 8.270 nan 0.000 0.488 574 P HA -0.264 nan 4.420 nan 0.000 0.217 574 P C 1.198 178.515 177.300 0.029 0.000 1.151 574 P CA 2.064 65.190 63.100 0.045 0.000 0.849 574 P CB 0.063 31.798 31.700 0.058 0.000 0.787 575 S N -0.867 114.845 115.700 0.021 0.000 2.383 575 S HA -0.185 4.285 4.470 -0.000 0.000 0.227 575 S C 2.078 176.683 174.600 0.008 0.000 1.026 575 S CA 1.082 59.287 58.200 0.009 0.000 0.981 575 S CB -1.089 62.114 63.200 0.004 0.000 0.818 575 S HN 0.207 nan 8.310 nan 0.000 0.472 576 E N 1.209 121.419 120.200 0.016 0.000 2.072 576 E HA -0.037 4.313 4.350 -0.000 0.000 0.190 576 E C 2.065 178.676 176.600 0.019 0.000 0.982 576 E CA 0.863 57.273 56.400 0.017 0.000 0.803 576 E CB -0.209 29.505 29.700 0.023 0.000 0.755 576 E HN 0.567 nan 8.360 nan 0.000 0.453 577 L N 0.390 121.628 121.223 0.024 0.000 2.012 577 L HA -0.194 4.146 4.340 -0.000 0.000 0.210 577 L C 2.794 179.662 176.870 -0.003 0.000 1.073 577 L CA 1.301 56.157 54.840 0.025 0.000 0.748 577 L CB -0.426 41.656 42.059 0.039 0.000 0.891 577 L HN 0.093 nan 8.230 nan 0.000 0.431 578 R N -0.323 120.169 120.500 -0.013 0.000 2.096 578 R HA -0.192 4.148 4.340 -0.000 0.000 0.235 578 R C 2.406 178.676 176.300 -0.049 0.000 1.127 578 R CA 1.398 57.471 56.100 -0.044 0.000 0.968 578 R CB -0.366 29.915 30.300 -0.031 0.000 0.861 578 R HN 0.342 nan 8.270 nan 0.000 0.440 579 R N 1.212 121.697 120.500 -0.025 0.000 2.075 579 R HA -0.089 4.251 4.340 -0.000 0.000 0.232 579 R C 2.148 178.433 176.300 -0.025 0.000 1.126 579 R CA 1.302 57.388 56.100 -0.022 0.000 0.963 579 R CB -0.221 30.076 30.300 -0.005 0.000 0.858 579 R HN 0.157 nan 8.270 nan 0.000 0.435 580 I N 1.071 121.636 120.570 -0.008 0.000 2.208 580 I HA -0.256 3.914 4.170 -0.000 0.000 0.245 580 I C 2.597 178.671 176.117 -0.072 0.000 1.097 580 I CA 1.349 62.653 61.300 0.008 0.000 1.363 580 I CB -0.429 37.608 38.000 0.063 0.000 1.051 580 I HN 0.340 nan 8.210 nan 0.000 0.413 581 A N 0.729 123.488 122.820 -0.101 0.000 1.902 581 A HA -0.222 4.098 4.320 -0.000 0.000 0.217 581 A C 2.454 179.912 177.584 -0.210 0.000 1.181 581 A CA 2.195 54.120 52.037 -0.186 0.000 0.623 581 A CB -0.788 18.092 19.000 -0.199 0.000 0.818 581 A HN 0.537 nan 8.150 nan 0.000 0.443 582 S N -0.973 114.639 115.700 -0.148 0.000 2.489 582 S HA -0.083 4.387 4.470 -0.000 0.000 0.228 582 S C 1.562 176.099 174.600 -0.104 0.000 0.995 582 S CA 1.024 59.145 58.200 -0.131 0.000 0.934 582 S CB -0.259 62.888 63.200 -0.089 0.000 0.771 582 S HN 0.677 nan 8.310 nan 0.000 0.522 583 Q N 0.813 120.558 119.800 -0.092 0.000 2.360 583 Q HA 0.277 4.617 4.340 -0.000 0.000 0.202 583 Q C -0.303 175.656 176.000 -0.068 0.000 0.915 583 Q CA -0.221 55.556 55.803 -0.044 0.000 0.943 583 Q CB 0.362 29.100 28.738 0.001 0.000 1.064 583 Q HN 0.370 nan 8.270 nan 0.000 0.511 584 V N 2.765 122.540 119.914 -0.232 0.000 2.681 584 V HA -0.120 4.000 4.120 -0.000 0.000 0.306 584 V C 0.707 176.807 176.094 0.010 0.000 1.077 584 V CA 0.760 62.799 62.300 -0.435 0.000 1.224 584 V CB 0.208 31.691 31.823 -0.567 0.000 0.879 584 V HN 0.129 nan 8.190 nan 0.000 0.494 585 K N 4.353 124.848 120.400 0.158 0.000 2.339 585 K HA 0.117 4.437 4.320 -0.000 0.000 0.286 585 K C -0.425 176.321 176.600 0.243 0.000 1.050 585 K CA -0.321 56.114 56.287 0.247 0.000 0.956 585 K CB 0.601 33.248 32.500 0.245 0.000 0.990 585 K HN 0.620 nan 8.250 nan 0.000 0.475 586 Y N 2.534 122.890 120.300 0.094 0.000 2.537 586 Y HA 0.060 4.610 4.550 -0.000 0.000 0.339 586 Y C 0.834 176.563 175.900 -0.285 0.000 1.066 586 Y CA 0.323 58.272 58.100 -0.252 0.000 1.357 586 Y CB 0.703 39.097 38.460 -0.111 0.000 1.175 586 Y HN 0.685 nan 8.280 nan 0.000 0.525 587 A N 4.614 126.836 122.820 -0.997 0.000 1.901 587 A HA 0.288 4.608 4.320 -0.000 0.000 0.210 587 A C 1.713 178.740 177.584 -0.929 0.000 1.208 587 A CA 0.571 52.138 52.037 -0.784 0.000 0.644 587 A CB -1.095 17.472 19.000 -0.723 0.000 0.863 587 A HN 1.713 nan 8.150 nan 0.000 0.454 588 G N 0.123 108.110 108.800 -1.354 0.000 2.314 588 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.292 588 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.292 588 G C 0.256 174.911 174.900 -0.408 0.000 1.059 588 G CA 0.593 45.169 45.100 -0.873 0.000 0.982 588 G HN 0.689 nan 8.290 nan 0.000 0.505 589 S N -1.349 114.125 115.700 -0.377 0.000 2.593 589 S HA 0.312 4.782 4.470 -0.000 0.000 0.269 589 S C 1.573 176.094 174.600 -0.131 0.000 1.334 589 S CA 0.103 58.177 58.200 -0.210 0.000 1.015 589 S CB 1.001 64.114 63.200 -0.144 0.000 0.912 589 S HN 0.526 nan 8.310 nan 0.000 0.541 590 Q N 0.417 120.170 119.800 -0.079 0.000 2.311 590 Q HA 0.149 4.489 4.340 -0.000 0.000 0.203 590 Q C -0.577 175.402 176.000 -0.034 0.000 0.954 590 Q CA 0.567 56.339 55.803 -0.052 0.000 0.885 590 Q CB 0.411 29.129 28.738 -0.033 0.000 0.963 590 Q HN 0.354 nan 8.270 nan 0.000 0.471 591 V N 0.293 120.195 119.914 -0.021 0.000 2.569 591 V HA 0.565 4.685 4.120 -0.000 0.000 0.301 591 V C -1.310 174.800 176.094 0.026 0.000 1.044 591 V CA -0.709 61.596 62.300 0.009 0.000 0.874 591 V CB 1.748 33.584 31.823 0.022 0.000 1.002 591 V HN 0.045 nan 8.190 nan 0.000 0.424 592 A N 3.400 126.246 122.820 0.043 0.000 2.360 592 A HA 0.687 5.007 4.320 -0.000 0.000 0.309 592 A C -0.045 177.693 177.584 0.257 0.000 1.311 592 A CA -0.335 51.755 52.037 0.088 0.000 0.805 592 A CB 1.209 20.157 19.000 -0.087 0.000 1.144 592 A HN 0.756 nan 8.150 nan 0.000 0.486 593 S N 2.001 117.865 115.700 0.274 0.000 2.439 593 S HA 0.306 4.776 4.470 -0.000 0.000 0.282 593 S C 1.556 176.272 174.600 0.193 0.000 1.170 593 S CA 0.234 58.561 58.200 0.212 0.000 1.054 593 S CB 0.212 63.485 63.200 0.122 0.000 0.956 593 S HN 0.965 nan 8.310 nan 0.000 0.490 594 T N 2.543 117.205 114.554 0.180 0.000 2.942 594 T HA -0.038 4.312 4.350 -0.000 0.000 0.265 594 T C 1.909 176.714 174.700 0.174 0.000 1.062 594 T CA 1.125 63.273 62.100 0.080 0.000 1.139 594 T CB -0.405 68.589 68.868 0.211 0.000 0.883 594 T HN 0.480 nan 8.240 nan 0.000 0.468 595 S N 1.715 117.603 115.700 0.314 0.000 2.356 595 S HA -0.065 4.405 4.470 -0.000 0.000 0.223 595 S C 2.102 176.805 174.600 0.173 0.000 1.032 595 S CA 1.294 59.740 58.200 0.411 0.000 1.005 595 S CB -0.402 63.076 63.200 0.464 0.000 0.867 595 S HN 0.472 nan 8.310 nan 0.000 0.449 596 E N 0.520 120.783 120.200 0.104 0.000 2.204 596 E HA -0.016 4.334 4.350 -0.000 0.000 0.194 596 E C 1.897 178.466 176.600 -0.053 0.000 0.989 596 E CA 0.330 56.735 56.400 0.008 0.000 0.824 596 E CB -0.272 29.448 29.700 0.033 0.000 0.756 596 E HN 0.249 nan 8.360 nan 0.000 0.477 597 V N -0.193 119.658 119.914 -0.104 0.000 2.788 597 V HA -0.040 4.080 4.120 -0.000 0.000 0.251 597 V C 1.718 177.749 176.094 -0.104 0.000 1.068 597 V CA 0.771 62.972 62.300 -0.164 0.000 1.090 597 V CB -0.029 31.488 31.823 -0.510 0.000 0.710 597 V HN 0.250 nan 8.190 nan 0.000 0.467 598 L N -0.175 120.977 121.223 -0.118 0.000 2.240 598 L HA -0.086 4.254 4.340 -0.000 0.000 0.211 598 L C 2.442 179.171 176.870 -0.236 0.000 1.106 598 L CA 1.553 56.327 54.840 -0.110 0.000 0.793 598 L CB -0.431 41.584 42.059 -0.074 0.000 0.927 598 L HN 0.300 nan 8.230 nan 0.000 0.446 599 K N -0.219 119.930 120.400 -0.419 0.000 2.057 599 K HA -0.254 4.066 4.320 -0.000 0.000 0.206 599 K C 2.239 178.718 176.600 -0.201 0.000 1.050 599 K CA 1.443 57.342 56.287 -0.646 0.000 0.935 599 K CB -0.212 31.820 32.500 -0.781 0.000 0.715 599 K HN 0.156 nan 8.250 nan 0.000 0.439 600 Y N 1.462 121.654 120.300 -0.180 0.000 2.274 600 Y HA -0.186 4.364 4.550 -0.000 0.000 0.290 600 Y C 1.976 177.827 175.900 -0.083 0.000 1.145 600 Y CA 2.070 60.122 58.100 -0.081 0.000 1.203 600 Y CB -0.177 38.250 38.460 -0.055 0.000 0.984 600 Y HN 0.072 nan 8.280 nan 0.000 0.533 601 T N 0.653 115.219 114.554 0.020 0.000 2.857 601 T HA -0.143 4.207 4.350 -0.000 0.000 0.266 601 T C 1.701 176.383 174.700 -0.031 0.000 1.048 601 T CA 1.316 63.420 62.100 0.005 0.000 1.139 601 T CB -0.454 68.477 68.868 0.106 0.000 0.874 601 T HN 0.265 nan 8.240 nan 0.000 0.455 602 L N 0.307 121.416 121.223 -0.190 0.000 2.023 602 L HA 0.185 4.525 4.340 -0.000 0.000 0.205 602 L C 1.537 178.164 176.870 -0.405 0.000 1.073 602 L CA 1.825 56.443 54.840 -0.369 0.000 0.745 602 L CB -0.659 40.967 42.059 -0.722 0.000 0.900 602 L HN 0.157 nan 8.230 nan 0.000 0.435 603 F N -1.403 118.486 119.950 -0.101 0.000 2.714 603 F HA 0.164 4.691 4.527 -0.000 0.000 0.294 603 F C 2.286 177.968 175.800 -0.197 0.000 1.120 603 F CA 0.255 58.186 58.000 -0.115 0.000 1.398 603 F CB -0.253 38.687 39.000 -0.100 0.000 1.120 603 F HN 0.147 nan 8.300 nan 0.000 0.589 604 Q N -0.731 118.934 119.800 -0.225 0.000 2.431 604 Q HA 0.272 4.612 4.340 -0.000 0.000 0.244 604 Q C 2.242 177.965 176.000 -0.461 0.000 0.880 604 Q CA 0.663 56.193 55.803 -0.455 0.000 0.954 604 Q CB 0.828 28.945 28.738 -1.035 0.000 1.105 604 Q HN 0.407 nan 8.270 nan 0.000 0.558 605 I N -0.833 119.453 120.570 -0.473 0.000 2.628 605 I HA -0.031 4.139 4.170 -0.000 0.000 0.255 605 I C 0.312 176.092 176.117 -0.562 0.000 1.119 605 I CA 0.708 61.684 61.300 -0.541 0.000 1.448 605 I CB 0.360 37.962 38.000 -0.664 0.000 1.133 605 I HN -0.052 nan 8.210 nan 0.000 0.438 606 F N -0.029 119.852 119.950 -0.116 0.000 2.928 606 F HA 0.292 4.819 4.527 -0.000 0.000 0.337 606 F C 1.790 177.545 175.800 -0.075 0.000 1.259 606 F CA -0.189 57.759 58.000 -0.086 0.000 1.267 606 F CB 0.089 39.036 39.000 -0.089 0.000 0.986 606 F HN -0.191 nan 8.300 nan 0.000 0.507 607 S N 0.678 116.407 115.700 0.049 0.000 2.359 607 S HA -0.161 4.309 4.470 -0.000 0.000 0.223 607 S C 0.857 175.502 174.600 0.075 0.000 1.039 607 S CA 1.634 59.874 58.200 0.067 0.000 1.042 607 S CB 0.014 63.234 63.200 0.033 0.000 0.915 607 S HN 0.251 nan 8.310 nan 0.000 0.439 608 K N 0.532 120.968 120.400 0.059 0.000 2.553 608 K HA 0.387 4.707 4.320 -0.000 0.000 0.250 608 K C -1.418 175.217 176.600 0.059 0.000 0.953 608 K CA -0.536 55.783 56.287 0.053 0.000 0.800 608 K CB 0.976 33.497 32.500 0.035 0.000 1.243 608 K HN -0.005 nan 8.250 nan 0.000 0.435 609 I N 5.322 125.928 120.570 0.061 0.000 2.849 609 I HA -0.080 4.090 4.170 -0.000 0.000 0.288 609 I C 1.036 177.174 176.117 0.035 0.000 1.156 609 I CA 0.644 61.980 61.300 0.061 0.000 1.394 609 I CB -0.605 37.411 38.000 0.026 0.000 1.462 609 I HN 0.697 nan 8.210 nan 0.000 0.587 610 D N 5.707 126.130 120.400 0.038 0.000 2.355 610 D HA -0.100 4.540 4.640 -0.000 0.000 0.218 610 D C 0.776 177.081 176.300 0.008 0.000 1.004 610 D CA 0.246 54.256 54.000 0.015 0.000 0.880 610 D CB 0.502 41.307 40.800 0.009 0.000 0.911 610 D HN 0.379 nan 8.370 nan 0.000 0.528 611 R N 1.124 121.635 120.500 0.019 0.000 2.644 611 R HA 0.184 4.524 4.340 -0.000 0.000 0.271 611 R C -2.137 174.159 176.300 -0.006 0.000 1.687 611 R CA -1.120 54.980 56.100 0.001 0.000 1.655 611 R CB 1.535 31.842 30.300 0.012 0.000 1.285 611 R HN 0.039 nan 8.270 nan 0.000 0.643 612 P HA -0.106 nan 4.420 nan 0.000 0.234 612 P C 0.629 177.905 177.300 -0.039 0.000 1.167 612 P CA 0.852 63.935 63.100 -0.028 0.000 0.763 612 P CB 0.402 32.086 31.700 -0.026 0.000 0.835 613 E N -0.182 119.992 120.200 -0.043 0.000 2.479 613 E HA 0.179 4.529 4.350 -0.000 0.000 0.193 613 E C 0.326 176.893 176.600 -0.055 0.000 1.049 613 E CA -0.147 56.221 56.400 -0.053 0.000 0.870 613 E CB 0.044 29.704 29.700 -0.065 0.000 0.944 613 E HN 0.072 nan 8.360 nan 0.000 0.492 614 A N 0.826 123.619 122.820 -0.046 0.000 2.355 614 A HA 0.574 4.894 4.320 -0.000 0.000 0.324 614 A C -0.196 177.358 177.584 -0.050 0.000 1.117 614 A CA -0.637 51.376 52.037 -0.040 0.000 0.785 614 A CB 1.450 20.437 19.000 -0.021 0.000 1.254 614 A HN 0.097 nan 8.150 nan 0.000 0.453 615 S N 0.290 115.956 115.700 -0.057 0.000 2.592 615 S HA 0.401 4.871 4.470 -0.000 0.000 0.271 615 S C 0.065 174.610 174.600 -0.093 0.000 1.326 615 S CA -0.241 57.908 58.200 -0.085 0.000 1.024 615 S CB 0.446 63.596 63.200 -0.083 0.000 0.921 615 S HN 0.588 nan 8.310 nan 0.000 0.527 616 R N 1.460 121.853 120.500 -0.178 0.000 2.343 616 R HA 0.593 4.933 4.340 -0.000 0.000 0.320 616 R C -0.927 175.252 176.300 -0.201 0.000 0.956 616 R CA -0.186 55.750 56.100 -0.274 0.000 0.836 616 R CB 0.908 30.735 30.300 -0.789 0.000 1.151 616 R HN 0.502 nan 8.270 nan 0.000 0.450 617 I N 1.812 122.345 120.570 -0.062 0.000 2.499 617 I HA 0.467 4.637 4.170 -0.000 0.000 0.288 617 I C -0.488 175.641 176.117 0.020 0.000 1.048 617 I CA -0.980 60.298 61.300 -0.036 0.000 1.062 617 I CB 2.245 40.220 38.000 -0.043 0.000 1.238 617 I HN 0.622 nan 8.210 nan 0.000 0.426 618 A N 6.604 129.448 122.820 0.040 0.000 2.287 618 A HA 0.670 4.990 4.320 -0.000 0.000 0.317 618 A C -1.048 176.573 177.584 0.062 0.000 1.220 618 A CA -0.440 51.643 52.037 0.076 0.000 0.835 618 A CB 0.978 20.045 19.000 0.113 0.000 1.180 618 A HN 0.573 nan 8.150 nan 0.000 0.500 619 L N 3.709 124.954 121.223 0.036 0.000 2.287 619 L HA 0.422 4.762 4.340 -0.000 0.000 0.280 619 L C -0.664 176.319 176.870 0.188 0.000 1.055 619 L CA -0.561 54.339 54.840 0.099 0.000 0.863 619 L CB 0.776 42.852 42.059 0.029 0.000 1.245 619 L HN 0.632 nan 8.230 nan 0.000 0.432 620 L N 6.135 127.473 121.223 0.192 0.000 2.312 620 L HA 0.352 4.692 4.340 -0.000 0.000 0.287 620 L C -0.708 176.323 176.870 0.267 0.000 1.091 620 L CA 0.193 55.166 54.840 0.221 0.000 0.846 620 L CB 0.240 42.404 42.059 0.175 0.000 1.219 620 L HN 0.464 nan 8.230 nan 0.000 0.439 621 L N 6.512 127.931 121.223 0.326 0.000 2.312 621 L HA 0.373 4.713 4.340 -0.000 0.000 0.287 621 L C -0.060 176.987 176.870 0.294 0.000 1.091 621 L CA 0.167 55.176 54.840 0.281 0.000 0.846 621 L CB 0.205 42.433 42.059 0.281 0.000 1.219 621 L HN 0.576 nan 8.230 nan 0.000 0.439 622 M N 2.712 122.452 119.600 0.234 0.000 2.205 622 M HA 0.452 4.932 4.480 -0.000 0.000 0.344 622 M C 0.503 176.888 176.300 0.143 0.000 1.085 622 M CA -0.096 55.336 55.300 0.220 0.000 1.001 622 M CB 1.989 34.711 32.600 0.203 0.000 1.626 622 M HN 0.630 nan 8.290 nan 0.000 0.442 623 A N 1.571 124.462 122.820 0.120 0.000 2.508 623 A HA 0.449 4.769 4.320 -0.000 0.000 0.250 623 A C 0.431 178.076 177.584 0.103 0.000 1.208 623 A CA 0.142 52.238 52.037 0.098 0.000 0.960 623 A CB 0.348 19.396 19.000 0.081 0.000 1.099 623 A HN 0.787 nan 8.150 nan 0.000 0.542 624 S N -0.612 115.150 115.700 0.102 0.000 2.819 624 S HA 0.653 5.123 4.470 -0.000 0.000 0.299 624 S C -1.223 173.432 174.600 0.093 0.000 1.192 624 S CA -0.714 57.545 58.200 0.098 0.000 0.847 624 S CB 0.740 63.969 63.200 0.050 0.000 1.224 624 S HN 0.477 nan 8.310 nan 0.000 0.537 625 Q N 0.217 120.062 119.800 0.074 0.000 2.285 625 Q HA 0.494 4.834 4.340 -0.000 0.000 0.269 625 Q C -1.035 174.991 176.000 0.042 0.000 1.030 625 Q CA -0.816 55.014 55.803 0.045 0.000 0.788 625 Q CB 1.869 30.621 28.738 0.023 0.000 1.266 625 Q HN 0.797 nan 8.270 nan 0.000 0.438 626 E N 2.887 123.112 120.200 0.042 0.000 2.374 626 E HA 0.359 4.709 4.350 -0.000 0.000 0.260 626 E C -1.919 174.697 176.600 0.027 0.000 1.101 626 E CA -1.833 54.596 56.400 0.048 0.000 0.907 626 E CB 0.177 29.921 29.700 0.073 0.000 1.014 626 E HN 0.371 nan 8.360 nan 0.000 0.427 627 P HA -0.064 nan 4.420 nan 0.000 0.268 627 P C 0.135 177.449 177.300 0.023 0.000 1.204 627 P CA 0.156 63.270 63.100 0.024 0.000 0.768 627 P CB 1.072 32.787 31.700 0.026 0.000 0.842 628 Q N 3.012 122.820 119.800 0.014 0.000 2.224 628 Q HA -0.266 4.074 4.340 -0.000 0.000 0.213 628 Q C 2.273 178.288 176.000 0.025 0.000 0.998 628 Q CA 2.715 58.525 55.803 0.011 0.000 0.895 628 Q CB -0.263 28.479 28.738 0.007 0.000 0.926 628 Q HN 0.513 nan 8.270 nan 0.000 0.417 629 R N -0.915 119.603 120.500 0.029 0.000 2.193 629 R HA -0.100 4.240 4.340 -0.000 0.000 0.229 629 R C 1.592 177.924 176.300 0.053 0.000 1.110 629 R CA 1.770 57.891 56.100 0.036 0.000 0.988 629 R CB -0.294 30.025 30.300 0.031 0.000 0.871 629 R HN 0.295 nan 8.270 nan 0.000 0.458 630 M N 0.651 120.288 119.600 0.062 0.000 2.502 630 M HA 0.142 4.622 4.480 -0.000 0.000 0.243 630 M C 0.761 177.137 176.300 0.127 0.000 1.130 630 M CA 0.482 55.837 55.300 0.091 0.000 1.055 630 M CB 0.709 33.362 32.600 0.089 0.000 1.457 630 M HN 0.077 nan 8.290 nan 0.000 0.488 631 S N 0.056 115.816 115.700 0.100 0.000 2.605 631 S HA 0.161 4.630 4.470 -0.000 0.000 0.217 631 S C 1.539 176.219 174.600 0.132 0.000 0.958 631 S CA -0.088 58.188 58.200 0.127 0.000 0.919 631 S CB -0.108 63.111 63.200 0.031 0.000 0.780 631 S HN 0.405 nan 8.310 nan 0.000 0.507 632 R N 2.064 122.619 120.500 0.092 0.000 2.117 632 R HA -0.013 4.327 4.340 -0.000 0.000 0.243 632 R C 0.890 177.192 176.300 0.003 0.000 1.143 632 R CA 1.214 57.344 56.100 0.051 0.000 0.968 632 R CB -0.121 30.203 30.300 0.040 0.000 0.863 632 R HN 0.250 nan 8.270 nan 0.000 0.444 633 N N -0.496 118.175 118.700 -0.049 0.000 2.236 633 N HA -0.013 4.727 4.740 -0.000 0.000 0.196 633 N C 0.808 176.046 175.510 -0.453 0.000 1.114 633 N CA -0.014 52.829 53.050 -0.345 0.000 0.859 633 N CB 0.057 38.146 38.487 -0.663 0.000 0.982 633 N HN 0.068 nan 8.380 nan 0.000 0.493 634 F N 1.812 121.661 119.950 -0.169 0.000 2.045 634 F HA -0.329 4.198 4.527 -0.000 0.000 0.297 634 F C 1.961 177.724 175.800 -0.063 0.000 1.114 634 F CA 1.637 59.618 58.000 -0.031 0.000 1.207 634 F CB -0.402 38.615 39.000 0.029 0.000 0.964 634 F HN -0.138 nan 8.300 nan 0.000 0.486 635 V N 0.601 120.477 119.914 -0.063 0.000 2.490 635 V HA -0.302 3.818 4.120 -0.000 0.000 0.250 635 V C 2.426 178.394 176.094 -0.211 0.000 1.061 635 V CA 2.254 64.474 62.300 -0.132 0.000 1.064 635 V CB -0.749 31.086 31.823 0.020 0.000 0.670 635 V HN 0.320 nan 8.190 nan 0.000 0.461 636 R N -1.158 119.190 120.500 -0.254 0.000 2.081 636 R HA -0.154 4.186 4.340 -0.000 0.000 0.235 636 R C 2.333 178.507 176.300 -0.211 0.000 1.131 636 R CA 1.796 57.749 56.100 -0.244 0.000 0.960 636 R CB -0.430 29.680 30.300 -0.317 0.000 0.856 636 R HN 0.486 nan 8.270 nan 0.000 0.436 637 Y N -0.018 120.184 120.300 -0.164 0.000 2.242 637 Y HA -0.128 4.422 4.550 -0.000 0.000 0.291 637 Y C 2.328 178.064 175.900 -0.274 0.000 1.137 637 Y CA 0.336 58.306 58.100 -0.218 0.000 1.181 637 Y CB -0.708 37.622 38.460 -0.216 0.000 0.989 637 Y HN -0.178 nan 8.280 nan 0.000 0.527 638 V N -0.122 119.655 119.914 -0.229 0.000 2.427 638 V HA -0.269 3.851 4.120 -0.000 0.000 0.248 638 V C 2.037 178.050 176.094 -0.135 0.000 1.051 638 V CA 1.777 63.939 62.300 -0.230 0.000 1.048 638 V CB -0.603 31.014 31.823 -0.342 0.000 0.666 638 V HN 0.393 nan 8.190 nan 0.000 0.456 639 Q N 0.015 119.744 119.800 -0.118 0.000 2.172 639 Q HA -0.048 4.292 4.340 -0.000 0.000 0.200 639 Q C 2.377 178.336 176.000 -0.069 0.000 0.964 639 Q CA 1.366 57.123 55.803 -0.077 0.000 0.855 639 Q CB -0.442 28.259 28.738 -0.062 0.000 0.918 639 Q HN 0.707 nan 8.270 nan 0.000 0.444 640 G N 1.004 109.762 108.800 -0.071 0.000 2.421 640 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.216 640 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.216 640 G C 1.351 176.185 174.900 -0.110 0.000 1.171 640 G CA 0.495 45.549 45.100 -0.076 0.000 0.775 640 G HN 0.190 nan 8.290 nan 0.000 0.543 641 L N 0.333 121.481 121.223 -0.126 0.000 2.201 641 L HA -0.002 4.338 4.340 -0.000 0.000 0.212 641 L C 2.805 179.598 176.870 -0.128 0.000 1.105 641 L CA 1.017 55.774 54.840 -0.139 0.000 0.775 641 L CB -0.220 41.766 42.059 -0.123 0.000 0.913 641 L HN 0.181 nan 8.230 nan 0.000 0.440 642 K N 1.074 121.415 120.400 -0.098 0.000 2.097 642 K HA -0.183 4.137 4.320 -0.000 0.000 0.205 642 K C 1.908 178.462 176.600 -0.077 0.000 1.050 642 K CA 1.387 57.626 56.287 -0.080 0.000 0.938 642 K CB 0.109 32.573 32.500 -0.059 0.000 0.718 642 K HN 0.299 nan 8.250 nan 0.000 0.442 643 K N 0.401 120.758 120.400 -0.071 0.000 2.155 643 K HA -0.051 4.269 4.320 -0.000 0.000 0.203 643 K C 1.806 178.363 176.600 -0.071 0.000 1.052 643 K CA 0.952 57.205 56.287 -0.058 0.000 0.948 643 K CB 0.082 32.557 32.500 -0.041 0.000 0.728 643 K HN 0.057 nan 8.250 nan 0.000 0.448 644 K N 0.676 121.017 120.400 -0.098 0.000 2.458 644 K HA 0.054 4.374 4.320 -0.000 0.000 0.194 644 K C -0.157 176.343 176.600 -0.167 0.000 1.024 644 K CA 0.057 56.272 56.287 -0.120 0.000 1.108 644 K CB 0.377 32.797 32.500 -0.134 0.000 0.846 644 K HN -0.065 nan 8.250 nan 0.000 0.518 645 K N 0.509 120.822 120.400 -0.146 0.000 3.117 645 K HA -0.140 4.180 4.320 -0.000 0.000 0.269 645 K C -1.055 175.415 176.600 -0.217 0.000 1.098 645 K CA 0.363 56.560 56.287 -0.150 0.000 0.785 645 K CB -1.847 30.578 32.500 -0.125 0.000 1.242 645 K HN -0.009 nan 8.250 nan 0.000 0.491 646 V N 2.808 122.564 119.914 -0.263 0.000 2.385 646 V HA 0.213 4.333 4.120 -0.000 0.000 0.269 646 V C 0.866 176.856 176.094 -0.173 0.000 1.043 646 V CA -0.678 61.418 62.300 -0.340 0.000 0.906 646 V CB 1.133 32.691 31.823 -0.441 0.000 0.995 646 V HN 0.051 nan 8.190 nan 0.000 0.467 647 I N 6.125 126.621 120.570 -0.124 0.000 2.396 647 I HA 0.185 4.355 4.170 -0.000 0.000 0.289 647 I C 0.205 176.328 176.117 0.010 0.000 1.056 647 I CA -0.007 61.273 61.300 -0.035 0.000 1.365 647 I CB 1.183 39.178 38.000 -0.008 0.000 1.407 647 I HN 0.238 nan 8.210 nan 0.000 0.509 648 V N 8.209 128.143 119.914 0.035 0.000 2.350 648 V HA 0.357 4.477 4.120 -0.000 0.000 0.276 648 V C 0.427 176.593 176.094 0.120 0.000 1.028 648 V CA -0.444 61.896 62.300 0.066 0.000 0.860 648 V CB 1.247 33.098 31.823 0.046 0.000 0.990 648 V HN 0.410 nan 8.190 nan 0.000 0.453 649 I N 7.699 128.363 120.570 0.156 0.000 2.347 649 I HA 0.319 4.489 4.170 -0.000 0.000 0.283 649 I C -2.439 173.812 176.117 0.223 0.000 1.058 649 I CA -1.933 59.502 61.300 0.224 0.000 1.202 649 I CB 1.705 39.883 38.000 0.296 0.000 1.386 649 I HN 0.415 nan 8.210 nan 0.000 0.475 650 P HA 0.114 nan 4.420 nan 0.000 0.276 650 P C -0.524 176.911 177.300 0.225 0.000 1.253 650 P CA -0.111 63.105 63.100 0.194 0.000 0.766 650 P CB 0.929 32.723 31.700 0.157 0.000 0.845 651 V N 4.510 124.553 119.914 0.216 0.000 2.313 651 V HA 0.495 4.615 4.120 -0.000 0.000 0.278 651 V C 0.918 177.098 176.094 0.144 0.000 1.017 651 V CA -0.474 61.946 62.300 0.200 0.000 0.823 651 V CB 1.186 33.106 31.823 0.163 0.000 1.010 651 V HN 0.677 nan 8.190 nan 0.000 0.443 652 G N 5.276 114.148 108.800 0.119 0.000 2.339 652 G HA2 0.651 4.610 3.960 -0.000 0.000 0.287 652 G HA3 0.651 4.610 3.960 -0.000 0.000 0.287 652 G C -0.596 174.341 174.900 0.061 0.000 1.163 652 G CA -0.341 44.812 45.100 0.088 0.000 0.872 652 G HN 0.665 nan 8.290 nan 0.000 0.464 653 I N 2.682 123.287 120.570 0.058 0.000 2.390 653 I HA 0.577 4.747 4.170 -0.000 0.000 0.283 653 I C 0.682 176.828 176.117 0.049 0.000 1.016 653 I CA -0.093 61.228 61.300 0.034 0.000 1.151 653 I CB 1.148 39.161 38.000 0.022 0.000 1.293 653 I HN 0.938 nan 8.210 nan 0.000 0.458 654 G N 6.701 115.522 108.800 0.036 0.000 2.712 654 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.683 654 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.683 654 G C -2.481 172.434 174.900 0.025 0.000 1.320 654 G CA -0.978 44.148 45.100 0.044 0.000 0.847 654 G HN 0.436 nan 8.290 nan 0.000 0.553 655 P HA -0.006 nan 4.420 nan 0.000 0.218 655 P C 1.223 178.401 177.300 -0.203 0.000 1.149 655 P CA 1.673 64.692 63.100 -0.135 0.000 0.817 655 P CB -0.095 31.465 31.700 -0.233 0.000 0.785 656 H N -1.229 117.847 119.070 0.011 0.000 2.551 656 H HA 0.316 4.872 4.556 -0.000 0.000 0.266 656 H C 0.820 176.157 175.328 0.016 0.000 0.977 656 H CA 0.033 56.088 56.048 0.011 0.000 1.163 656 H CB -0.500 29.269 29.762 0.012 0.000 1.381 656 H HN 0.070 nan 8.280 nan 0.000 0.581 657 A N 1.195 124.071 122.820 0.093 0.000 2.511 657 A HA -0.047 4.273 4.320 -0.000 0.000 0.242 657 A C 0.650 178.259 177.584 0.043 0.000 1.069 657 A CA -0.324 51.758 52.037 0.076 0.000 0.763 657 A CB -0.011 19.029 19.000 0.067 0.000 1.001 657 A HN 0.391 nan 8.150 nan 0.000 0.498 658 N N 2.412 121.135 118.700 0.039 0.000 2.744 658 N HA 0.030 4.770 4.740 -0.000 0.000 0.290 658 N C 0.675 176.174 175.510 -0.017 0.000 1.206 658 N CA -0.085 52.961 53.050 -0.007 0.000 1.119 658 N CB -0.227 38.235 38.487 -0.042 0.000 1.449 658 N HN 0.596 nan 8.380 nan 0.000 0.514 659 L N 3.084 124.300 121.223 -0.012 0.000 2.191 659 L HA -0.184 4.156 4.340 -0.000 0.000 0.212 659 L C 2.574 179.432 176.870 -0.021 0.000 1.103 659 L CA 1.854 56.689 54.840 -0.010 0.000 0.769 659 L CB -0.517 41.534 42.059 -0.013 0.000 0.908 659 L HN 0.573 nan 8.230 nan 0.000 0.438 660 K N -1.044 119.330 120.400 -0.043 0.000 2.057 660 K HA -0.193 4.127 4.320 -0.000 0.000 0.207 660 K C 1.999 178.559 176.600 -0.067 0.000 1.049 660 K CA 1.788 58.045 56.287 -0.050 0.000 0.931 660 K CB -0.803 31.658 32.500 -0.064 0.000 0.714 660 K HN 0.559 nan 8.250 nan 0.000 0.440 661 Q N -0.561 119.151 119.800 -0.147 0.000 2.119 661 Q HA 0.076 4.416 4.340 -0.000 0.000 0.201 661 Q C 2.295 178.318 176.000 0.039 0.000 0.972 661 Q CA 1.315 56.976 55.803 -0.236 0.000 0.847 661 Q CB -0.225 28.157 28.738 -0.593 0.000 0.903 661 Q HN 0.620 nan 8.270 nan 0.000 0.433 662 I N 0.519 121.111 120.570 0.036 0.000 2.208 662 I HA -0.289 3.881 4.170 -0.000 0.000 0.245 662 I C 2.170 178.328 176.117 0.069 0.000 1.097 662 I CA 0.941 62.288 61.300 0.079 0.000 1.363 662 I CB -0.208 37.825 38.000 0.055 0.000 1.051 662 I HN 0.150 nan 8.210 nan 0.000 0.413 663 R N 0.550 121.074 120.500 0.040 0.000 2.115 663 R HA -0.007 4.333 4.340 -0.000 0.000 0.226 663 R C 2.194 178.530 176.300 0.059 0.000 1.100 663 R CA 0.983 57.103 56.100 0.033 0.000 0.980 663 R CB -0.788 29.519 30.300 0.012 0.000 0.875 663 R HN 0.405 nan 8.270 nan 0.000 0.445 664 L N 0.131 121.413 121.223 0.099 0.000 2.072 664 L HA -0.078 4.261 4.340 -0.000 0.000 0.205 664 L C 2.326 179.287 176.870 0.153 0.000 1.079 664 L CA 1.000 55.926 54.840 0.144 0.000 0.752 664 L CB -0.306 41.900 42.059 0.245 0.000 0.906 664 L HN 0.063 nan 8.230 nan 0.000 0.436 665 I N -0.377 120.311 120.570 0.196 0.000 2.142 665 I HA -0.315 3.855 4.170 -0.000 0.000 0.240 665 I C 2.454 178.617 176.117 0.078 0.000 1.078 665 I CA 1.390 62.774 61.300 0.140 0.000 1.343 665 I CB -0.361 37.744 38.000 0.176 0.000 1.046 665 I HN 0.286 nan 8.210 nan 0.000 0.405 666 E N 1.119 121.358 120.200 0.065 0.000 2.097 666 E HA -0.286 4.064 4.350 -0.000 0.000 0.196 666 E C 1.973 178.588 176.600 0.025 0.000 1.000 666 E CA 1.705 58.124 56.400 0.032 0.000 0.804 666 E CB -0.144 29.561 29.700 0.008 0.000 0.740 666 E HN 0.582 nan 8.360 nan 0.000 0.454 667 K N 0.135 120.552 120.400 0.030 0.000 2.444 667 K HA -0.011 4.309 4.320 -0.000 0.000 0.193 667 K C 1.765 178.376 176.600 0.018 0.000 1.024 667 K CA 0.410 56.709 56.287 0.021 0.000 1.077 667 K CB 0.315 32.827 32.500 0.020 0.000 0.833 667 K HN -0.111 nan 8.250 nan 0.000 0.517 668 Q N 1.020 120.831 119.800 0.020 0.000 2.187 668 Q HA 0.199 4.539 4.340 -0.000 0.000 0.199 668 Q C -0.157 175.843 176.000 0.000 0.000 0.957 668 Q CA 1.143 56.949 55.803 0.006 0.000 0.857 668 Q CB 0.592 29.327 28.738 -0.004 0.000 0.929 668 Q HN 0.495 nan 8.270 nan 0.000 0.453 669 A N -0.942 121.883 122.820 0.008 0.000 2.566 669 A HA 0.470 4.790 4.320 -0.000 0.000 0.297 669 A C -2.315 175.283 177.584 0.023 0.000 1.059 669 A CA -1.087 50.955 52.037 0.008 0.000 0.691 669 A CB 0.836 19.836 19.000 -0.000 0.000 1.282 669 A HN -0.041 nan 8.150 nan 0.000 0.401 670 P HA -0.170 nan 4.420 nan 0.000 0.218 670 P C 0.562 177.906 177.300 0.074 0.000 1.146 670 P CA 1.566 64.689 63.100 0.037 0.000 0.813 670 P CB 0.333 32.051 31.700 0.031 0.000 0.778 671 E N -0.755 119.499 120.200 0.090 0.000 2.442 671 E HA -0.002 4.348 4.350 -0.000 0.000 0.195 671 E C 0.464 177.193 176.600 0.216 0.000 1.030 671 E CA 0.061 56.568 56.400 0.179 0.000 0.869 671 E CB -0.704 29.061 29.700 0.109 0.000 0.857 671 E HN 0.203 nan 8.360 nan 0.000 0.505 672 N N 2.341 121.111 118.700 0.117 0.000 3.027 672 N HA -0.037 4.703 4.740 -0.000 0.000 0.309 672 N C -0.427 175.123 175.510 0.066 0.000 1.222 672 N CA 0.313 53.425 53.050 0.104 0.000 1.187 672 N CB -0.023 38.502 38.487 0.064 0.000 1.458 672 N HN 0.079 nan 8.380 nan 0.000 0.535 673 K N 0.799 121.230 120.400 0.052 0.000 2.368 673 K HA 0.307 4.627 4.320 -0.000 0.000 0.282 673 K C -0.242 176.253 176.600 -0.176 0.000 1.035 673 K CA -0.259 55.918 56.287 -0.183 0.000 0.973 673 K CB 0.751 32.916 32.500 -0.559 0.000 0.957 673 K HN 0.282 nan 8.250 nan 0.000 0.474 674 A N 4.115 126.784 122.820 -0.251 0.000 2.303 674 A HA 0.588 4.908 4.320 -0.000 0.000 0.317 674 A C -1.115 176.215 177.584 -0.424 0.000 1.149 674 A CA -0.528 51.419 52.037 -0.150 0.000 0.822 674 A CB 0.260 19.218 19.000 -0.070 0.000 1.131 674 A HN 0.624 nan 8.150 nan 0.000 0.493 675 F N 1.644 121.582 119.950 -0.020 0.000 2.500 675 F HA 0.404 4.930 4.527 -0.000 0.000 0.349 675 F C -0.161 175.632 175.800 -0.012 0.000 1.127 675 F CA -0.485 57.501 58.000 -0.022 0.000 0.998 675 F CB 2.008 41.004 39.000 -0.007 0.000 1.237 675 F HN 0.250 nan 8.300 nan 0.000 0.439 676 V N 5.399 125.357 119.914 0.074 0.000 2.407 676 V HA 0.465 4.585 4.120 -0.000 0.000 0.278 676 V C -0.295 175.828 176.094 0.049 0.000 1.037 676 V CA -0.479 61.851 62.300 0.050 0.000 0.900 676 V CB 1.196 33.024 31.823 0.009 0.000 0.983 676 V HN 0.412 nan 8.190 nan 0.000 0.459 677 L N 3.335 124.581 121.223 0.038 0.000 2.333 677 L HA 0.523 4.863 4.340 -0.000 0.000 0.263 677 L C 1.141 178.014 176.870 0.005 0.000 1.014 677 L CA 0.287 55.136 54.840 0.015 0.000 0.820 677 L CB 2.045 44.096 42.059 -0.013 0.000 1.352 677 L HN 0.527 nan 8.230 nan 0.000 0.421 678 S N -0.581 115.118 115.700 -0.001 0.000 2.414 678 S HA 0.102 4.572 4.470 -0.000 0.000 0.227 678 S C 0.420 175.021 174.600 0.003 0.000 1.022 678 S CA 0.819 59.019 58.200 -0.000 0.000 0.958 678 S CB -0.026 63.173 63.200 -0.002 0.000 0.797 678 S HN 0.804 nan 8.310 nan 0.000 0.493 679 S N -0.833 114.862 115.700 -0.008 0.000 2.636 679 S HA 0.272 4.742 4.470 -0.000 0.000 0.266 679 S C 0.645 175.225 174.600 -0.034 0.000 1.147 679 S CA -0.290 57.906 58.200 -0.006 0.000 0.815 679 S CB 1.035 64.234 63.200 -0.001 0.000 1.119 679 S HN 0.240 nan 8.310 nan 0.000 0.470 680 V N -1.369 118.526 119.914 -0.031 0.000 2.867 680 V HA -0.012 4.108 4.120 -0.000 0.000 0.260 680 V C 1.325 177.377 176.094 -0.071 0.000 1.099 680 V CA 1.971 64.231 62.300 -0.066 0.000 1.122 680 V CB -1.131 30.673 31.823 -0.032 0.000 0.708 680 V HN 0.791 nan 8.190 nan 0.000 0.490 681 D N 0.926 121.301 120.400 -0.042 0.000 2.312 681 D HA -0.079 4.561 4.640 -0.000 0.000 0.211 681 D C 2.103 178.379 176.300 -0.040 0.000 0.964 681 D CA 1.290 55.270 54.000 -0.033 0.000 0.877 681 D CB -0.001 40.788 40.800 -0.019 0.000 0.924 681 D HN 0.690 nan 8.370 nan 0.000 0.515 682 E N 0.048 120.215 120.200 -0.054 0.000 2.442 682 E HA 0.053 4.403 4.350 -0.000 0.000 0.195 682 E C 2.161 178.708 176.600 -0.088 0.000 1.030 682 E CA -0.177 56.192 56.400 -0.052 0.000 0.869 682 E CB 0.276 29.954 29.700 -0.036 0.000 0.857 682 E HN 0.273 nan 8.360 nan 0.000 0.505 683 L N 1.284 122.403 121.223 -0.173 0.000 2.013 683 L HA -0.262 4.077 4.340 -0.000 0.000 0.212 683 L C 2.685 179.511 176.870 -0.073 0.000 1.073 683 L CA 1.639 56.270 54.840 -0.349 0.000 0.753 683 L CB -0.410 41.252 42.059 -0.661 0.000 0.890 683 L HN 0.191 nan 8.230 nan 0.000 0.432 684 E N 0.101 120.312 120.200 0.018 0.000 2.110 684 E HA -0.268 4.082 4.350 -0.000 0.000 0.193 684 E C 2.085 178.708 176.600 0.039 0.000 0.988 684 E CA 1.242 57.689 56.400 0.078 0.000 0.804 684 E CB 0.039 29.762 29.700 0.039 0.000 0.745 684 E HN 0.573 nan 8.360 nan 0.000 0.458 685 Q N -0.596 119.210 119.800 0.009 0.000 2.369 685 Q HA -0.082 4.258 4.340 -0.000 0.000 0.206 685 Q C 1.690 177.699 176.000 0.015 0.000 0.963 685 Q CA 0.714 56.519 55.803 0.003 0.000 0.894 685 Q CB 0.227 28.964 28.738 -0.001 0.000 0.965 685 Q HN 0.331 nan 8.270 nan 0.000 0.475 686 Q N -0.448 119.369 119.800 0.029 0.000 2.280 686 Q HA 0.114 4.454 4.340 -0.000 0.000 0.244 686 Q C 1.656 177.694 176.000 0.064 0.000 0.847 686 Q CA -0.225 55.603 55.803 0.041 0.000 0.945 686 Q CB 0.424 29.178 28.738 0.026 0.000 1.115 686 Q HN 0.261 nan 8.270 nan 0.000 0.513 687 R N 1.717 122.317 120.500 0.166 0.000 2.133 687 R HA -0.214 4.126 4.340 -0.000 0.000 0.245 687 R C 0.799 177.147 176.300 0.081 0.000 1.137 687 R CA 2.172 58.419 56.100 0.245 0.000 0.947 687 R CB 0.028 30.474 30.300 0.243 0.000 0.865 687 R HN 0.148 nan 8.270 nan 0.000 0.437 688 D N -0.083 120.303 120.400 -0.023 0.000 2.178 688 D HA -0.159 4.480 4.640 -0.000 0.000 0.201 688 D C 1.750 178.102 176.300 0.087 0.000 0.980 688 D CA 1.116 55.053 54.000 -0.105 0.000 0.842 688 D CB -0.221 40.297 40.800 -0.469 0.000 0.948 688 D HN 0.514 nan 8.370 nan 0.000 0.472 689 E N 0.146 120.387 120.200 0.067 0.000 2.152 689 E HA -0.091 4.259 4.350 -0.000 0.000 0.192 689 E C 2.114 178.795 176.600 0.135 0.000 0.983 689 E CA 0.414 56.894 56.400 0.134 0.000 0.818 689 E CB 0.053 29.839 29.700 0.142 0.000 0.758 689 E HN 0.240 nan 8.360 nan 0.000 0.467 690 I N 0.263 120.817 120.570 -0.027 0.000 2.286 690 I HA -0.199 3.971 4.170 -0.000 0.000 0.245 690 I C 2.291 178.458 176.117 0.084 0.000 1.104 690 I CA 0.463 61.663 61.300 -0.167 0.000 1.397 690 I CB -0.053 37.756 38.000 -0.319 0.000 1.072 690 I HN 0.049 nan 8.210 nan 0.000 0.417 691 V N 0.306 120.302 119.914 0.137 0.000 2.343 691 V HA -0.250 3.870 4.120 -0.000 0.000 0.247 691 V C 2.543 178.734 176.094 0.160 0.000 1.051 691 V CA 2.029 64.425 62.300 0.160 0.000 1.036 691 V CB -0.460 31.516 31.823 0.255 0.000 0.654 691 V HN 0.367 nan 8.190 nan 0.000 0.451 692 S N -1.075 114.780 115.700 0.259 0.000 2.356 692 S HA -0.235 4.235 4.470 -0.000 0.000 0.223 692 S C 1.846 176.542 174.600 0.160 0.000 1.032 692 S CA 1.962 60.285 58.200 0.206 0.000 1.005 692 S CB -0.471 62.898 63.200 0.282 0.000 0.867 692 S HN 0.695 nan 8.310 nan 0.000 0.449 693 Y N 2.421 122.794 120.300 0.122 0.000 2.097 693 Y HA -0.145 4.405 4.550 -0.000 0.000 0.282 693 Y C 2.163 178.115 175.900 0.087 0.000 1.152 693 Y CA 1.683 59.861 58.100 0.131 0.000 1.136 693 Y CB -0.678 37.920 38.460 0.230 0.000 0.975 693 Y HN 0.245 nan 8.280 nan 0.000 0.498 694 L N -0.686 120.555 121.223 0.029 0.000 2.046 694 L HA -0.211 4.129 4.340 -0.000 0.000 0.208 694 L C 2.586 179.390 176.870 -0.111 0.000 1.077 694 L CA 2.157 56.958 54.840 -0.065 0.000 0.747 694 L CB -1.073 41.020 42.059 0.057 0.000 0.896 694 L HN 0.529 nan 8.230 nan 0.000 0.432 695 c N 0.614 119.173 118.600 -0.068 0.000 2.432 695 c HA -0.193 4.377 4.570 -0.000 0.000 0.277 695 c C 2.468 176.502 174.090 -0.093 0.000 1.249 695 c CA 1.366 57.646 56.329 -0.082 0.000 1.725 695 c CB -0.940 41.512 42.510 -0.096 0.000 2.028 695 c HN 0.822 nan 8.230 nan 0.000 0.477 696 D N -0.322 120.020 120.400 -0.097 0.000 2.271 696 D HA -0.137 4.503 4.640 -0.000 0.000 0.207 696 D C 1.830 178.053 176.300 -0.128 0.000 0.983 696 D CA 0.997 54.941 54.000 -0.094 0.000 0.878 696 D CB -0.101 40.656 40.800 -0.072 0.000 0.920 696 D HN 0.322 nan 8.370 nan 0.000 0.479 697 L N 0.357 121.465 121.223 -0.191 0.000 2.179 697 L HA 0.301 4.641 4.340 -0.000 0.000 0.208 697 L C 1.212 178.013 176.870 -0.115 0.000 1.096 697 L CA 0.583 55.312 54.840 -0.186 0.000 0.779 697 L CB -1.150 40.753 42.059 -0.260 0.000 0.922 697 L HN 0.026 nan 8.230 nan 0.000 0.443 698 A N -0.075 122.688 122.820 -0.095 0.000 2.386 698 A HA 0.445 4.765 4.320 -0.000 0.000 0.248 698 A C -2.192 175.367 177.584 -0.043 0.000 1.082 698 A CA -0.849 51.151 52.037 -0.063 0.000 0.789 698 A CB -0.618 18.353 19.000 -0.048 0.000 1.025 698 A HN 0.067 nan 8.150 nan 0.000 0.490 699 P HA 0.269 nan 4.420 nan 0.000 0.274 699 P C -0.443 176.857 177.300 0.001 0.000 1.231 699 P CA -0.265 62.821 63.100 -0.023 0.000 0.790 699 P CB 0.618 32.298 31.700 -0.032 0.000 0.951 700 E N 0.382 120.589 120.200 0.012 0.000 2.318 700 E HA 0.480 4.830 4.350 -0.000 0.000 0.265 700 E C -0.142 176.487 176.600 0.048 0.000 1.069 700 E CA -0.882 55.548 56.400 0.049 0.000 0.893 700 E CB 0.878 30.604 29.700 0.042 0.000 1.076 700 E HN 0.431 nan 8.360 nan 0.000 0.414 701 A N 3.032 125.918 122.820 0.110 0.000 2.407 701 A HA 0.314 4.634 4.320 -0.000 0.000 0.248 701 A C -2.142 175.469 177.584 0.045 0.000 1.082 701 A CA -1.103 50.958 52.037 0.040 0.000 0.785 701 A CB -0.296 18.754 19.000 0.083 0.000 1.020 701 A HN 0.329 nan 8.150 nan 0.000 0.489 702 P HA 0.318 nan 4.420 nan 0.000 0.271 702 P C -2.415 174.904 177.300 0.031 0.000 1.216 702 P CA -0.723 62.382 63.100 0.007 0.000 0.776 702 P CB -0.259 31.432 31.700 -0.016 0.000 0.881 703 P HA 0.013 nan 4.420 nan 0.000 0.259 703 P C -2.224 175.100 177.300 0.041 0.000 1.163 703 P CA -0.328 62.798 63.100 0.042 0.000 0.760 703 P CB -0.913 30.803 31.700 0.028 0.000 0.762 704 P HA -0.014 nan 4.420 nan 0.000 0.258 704 P C -1.298 176.022 177.300 0.034 0.000 1.187 704 P CA 0.663 63.796 63.100 0.055 0.000 0.767 704 P CB 0.722 32.465 31.700 0.071 0.000 0.770 705 T N 0.000 114.568 114.554 0.024 0.000 3.816 705 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 705 T CA 0.000 62.109 62.100 0.015 0.000 1.349 705 T CB 0.000 68.873 68.868 0.008 0.000 0.612 705 T HN 0.000 nan 8.240 nan 0.000 0.658