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 2i7a_1_A DATA FIRST_RESID 507 DATA SEQUENCE SGLVPXGSDI DATQLQGLLN QELLXXXXXD MFSLDECRSL VALMELKVNG DATA SEQUENCE RLDQEEFARL WKRLVHYQHV FQKVQTSPGV LLSSDLWKAI ENTDFLRGIF DATA SEQUENCE ISRELLHLVT LRYSDSVGRV SFPSLVCFLM RLEAMAKTFR NLSKDGKGLY DATA SEQUENCE LTEMEWMSLV MYN 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 507 S HA 0.000 nan 4.470 nan 0.000 0.327 507 S C 0.000 174.547 174.600 -0.088 0.000 1.055 507 S CA 0.000 58.149 58.200 -0.084 0.000 1.107 507 S CB 0.000 63.164 63.200 -0.060 0.000 0.593 508 G N 3.078 111.790 108.800 -0.146 0.000 2.168 508 G HA2 -0.232 3.729 3.960 0.002 0.000 0.257 508 G HA3 -0.232 3.729 3.960 0.002 0.000 0.257 508 G C 0.502 175.321 174.900 -0.136 0.000 0.997 508 G CA 0.810 45.819 45.100 -0.151 0.000 0.708 508 G HN 0.907 nan 8.290 nan 0.000 0.520 509 L N -0.548 120.567 121.223 -0.180 0.000 2.575 509 L HA 0.261 4.602 4.340 0.002 0.000 0.228 509 L C 1.570 178.329 176.870 -0.185 0.000 1.075 509 L CA 0.179 54.947 54.840 -0.120 0.000 0.867 509 L CB 0.311 42.314 42.059 -0.092 0.000 1.097 509 L HN 0.197 nan 8.230 nan 0.000 0.485 510 V N 0.994 120.714 119.914 -0.323 0.000 5.889 510 V HA -0.187 3.934 4.120 0.002 0.000 0.209 510 V C -1.799 174.219 176.094 -0.127 0.000 0.681 510 V CA -0.336 61.793 62.300 -0.285 0.000 0.547 510 V CB -2.095 29.453 31.823 -0.457 0.000 0.309 510 V HN 0.306 nan 8.190 nan 0.000 0.471 514 S N -0.202 115.468 115.700 -0.050 0.000 2.806 514 S HA 0.918 5.389 4.470 0.002 0.000 0.315 514 S C -1.132 173.424 174.600 -0.074 0.000 1.127 514 S CA -0.780 57.383 58.200 -0.062 0.000 0.918 514 S CB 2.985 66.138 63.200 -0.078 0.000 1.240 514 S HN 0.070 nan 8.310 nan 0.000 0.552 515 D N -0.278 120.071 120.400 -0.084 0.000 2.523 515 D HA 0.622 5.263 4.640 0.002 0.000 0.236 515 D C -1.275 174.949 176.300 -0.126 0.000 1.094 515 D CA -0.394 53.555 54.000 -0.084 0.000 0.942 515 D CB 1.992 42.764 40.800 -0.046 0.000 1.447 515 D HN 0.672 nan 8.370 nan 0.000 0.479 516 I N 1.018 121.510 120.570 -0.131 0.000 2.533 516 I HA 0.318 4.489 4.170 0.002 0.000 0.290 516 I C -1.235 174.845 176.117 -0.061 0.000 1.056 516 I CA -0.652 60.561 61.300 -0.145 0.000 1.057 516 I CB 1.458 39.283 38.000 -0.291 0.000 1.240 516 I HN 0.320 nan 8.210 nan 0.000 0.423 517 D N 5.865 126.239 120.400 -0.043 0.000 2.478 517 D HA 0.426 5.067 4.640 0.002 0.000 0.263 517 D C 0.874 177.173 176.300 -0.002 0.000 1.153 517 D CA -0.126 53.868 54.000 -0.010 0.000 1.038 517 D CB 1.306 42.102 40.800 -0.006 0.000 1.120 517 D HN 0.508 nan 8.370 nan 0.000 0.564 518 A N -0.479 122.348 122.820 0.011 0.000 1.969 518 A HA -0.094 4.228 4.320 0.002 0.000 0.218 518 A C 2.045 179.634 177.584 0.009 0.000 1.169 518 A CA 1.865 53.910 52.037 0.013 0.000 0.635 518 A CB -1.208 17.804 19.000 0.019 0.000 0.810 518 A HN 0.646 nan 8.150 nan 0.000 0.445 519 T N -0.022 114.537 114.554 0.007 0.000 2.777 519 T HA -0.154 4.198 4.350 0.002 0.000 0.266 519 T C 2.069 176.770 174.700 0.001 0.000 1.040 519 T CA 1.730 63.835 62.100 0.008 0.000 1.141 519 T CB -0.220 68.652 68.868 0.006 0.000 0.868 519 T HN 0.633 nan 8.240 nan 0.000 0.444 520 Q N 0.185 119.978 119.800 -0.013 0.000 2.079 520 Q HA -0.016 4.326 4.340 0.002 0.000 0.200 520 Q C 2.324 178.311 176.000 -0.021 0.000 0.974 520 Q CA 0.965 56.752 55.803 -0.027 0.000 0.840 520 Q CB -0.333 28.372 28.738 -0.055 0.000 0.898 520 Q HN 0.293 nan 8.270 nan 0.000 0.430 521 L N 1.084 122.297 121.223 -0.015 0.000 2.012 521 L HA -0.262 4.079 4.340 0.002 0.000 0.210 521 L C 2.403 179.263 176.870 -0.017 0.000 1.073 521 L CA 1.942 56.782 54.840 0.002 0.000 0.748 521 L CB -0.655 41.412 42.059 0.014 0.000 0.891 521 L HN 0.253 nan 8.230 nan 0.000 0.431 522 Q N -0.805 118.992 119.800 -0.006 0.000 2.030 522 Q HA -0.206 4.135 4.340 0.002 0.000 0.204 522 Q C 2.060 178.087 176.000 0.044 0.000 0.986 522 Q CA 2.040 57.857 55.803 0.022 0.000 0.843 522 Q CB -0.593 28.177 28.738 0.054 0.000 0.904 522 Q HN 0.640 nan 8.270 nan 0.000 0.420 523 G N 1.318 110.138 108.800 0.034 0.000 2.440 523 G HA2 -0.290 3.672 3.960 0.002 0.000 0.218 523 G HA3 -0.290 3.672 3.960 0.002 0.000 0.218 523 G C 1.366 176.292 174.900 0.043 0.000 1.154 523 G CA 0.977 46.100 45.100 0.038 0.000 0.767 523 G HN 0.402 nan 8.290 nan 0.000 0.552 524 L N 0.476 121.718 121.223 0.032 0.000 1.994 524 L HA 0.045 4.386 4.340 0.002 0.000 0.208 524 L C 2.734 179.645 176.870 0.068 0.000 1.071 524 L CA 1.515 56.384 54.840 0.049 0.000 0.745 524 L CB -0.475 41.618 42.059 0.058 0.000 0.892 524 L HN 0.222 nan 8.230 nan 0.000 0.431 525 L N -0.475 120.767 121.223 0.033 0.000 2.056 525 L HA -0.179 4.162 4.340 0.002 0.000 0.207 525 L C 2.350 179.329 176.870 0.182 0.000 1.078 525 L CA 1.154 56.005 54.840 0.019 0.000 0.749 525 L CB -0.893 40.944 42.059 -0.369 0.000 0.901 525 L HN 0.367 nan 8.230 nan 0.000 0.433 526 N N -0.084 118.734 118.700 0.197 0.000 2.166 526 N HA -0.225 4.517 4.740 0.002 0.000 0.186 526 N C 1.885 177.474 175.510 0.131 0.000 1.019 526 N CA 1.115 54.291 53.050 0.210 0.000 0.856 526 N CB -0.221 38.371 38.487 0.176 0.000 0.993 526 N HN 0.281 nan 8.380 nan 0.000 0.426 527 Q N 1.073 120.931 119.800 0.096 0.000 2.083 527 Q HA -0.040 4.301 4.340 0.002 0.000 0.198 527 Q C 1.411 177.453 176.000 0.070 0.000 0.969 527 Q CA 1.365 57.210 55.803 0.069 0.000 0.838 527 Q CB 0.001 28.771 28.738 0.053 0.000 0.900 527 Q HN 0.224 nan 8.270 nan 0.000 0.436 528 E N -0.552 119.701 120.200 0.087 0.000 2.122 528 E HA 0.027 4.378 4.350 0.002 0.000 0.190 528 E C 1.758 178.402 176.600 0.074 0.000 0.977 528 E CA 0.719 57.169 56.400 0.084 0.000 0.820 528 E CB 0.216 29.982 29.700 0.109 0.000 0.770 528 E HN 0.386 nan 8.360 nan 0.000 0.462 529 L N -0.313 120.975 121.223 0.109 0.000 2.609 529 L HA 0.237 4.578 4.340 0.002 0.000 0.230 529 L C 0.851 177.718 176.870 -0.005 0.000 1.087 529 L CA 0.123 55.005 54.840 0.069 0.000 0.874 529 L CB 0.477 42.687 42.059 0.252 0.000 1.114 529 L HN -0.075 nan 8.230 nan 0.000 0.488 537 M N 0.230 119.788 119.600 -0.071 0.000 2.690 537 M HA 0.530 5.011 4.480 0.002 0.000 0.302 537 M C -0.428 175.812 176.300 -0.099 0.000 1.234 537 M CA -0.940 54.339 55.300 -0.035 0.000 0.853 537 M CB 1.655 34.283 32.600 0.047 0.000 1.748 537 M HN -0.022 nan 8.290 nan 0.000 0.469 538 F N 1.483 121.456 119.950 0.039 0.000 2.538 538 F HA 0.154 4.682 4.527 0.001 0.000 0.371 538 F C 1.291 177.105 175.800 0.022 0.000 1.087 538 F CA 0.165 58.181 58.000 0.027 0.000 1.250 538 F CB 0.542 39.565 39.000 0.037 0.000 1.110 538 F HN 0.540 nan 8.300 nan 0.000 0.570 539 S N 3.639 119.443 115.700 0.173 0.000 2.632 539 S HA 0.231 4.702 4.470 0.002 0.000 0.267 539 S C 0.834 175.506 174.600 0.119 0.000 1.276 539 S CA -0.918 57.348 58.200 0.111 0.000 0.998 539 S CB 1.216 64.452 63.200 0.061 0.000 0.953 539 S HN 0.652 nan 8.310 nan 0.000 0.547 540 L N 1.053 122.322 121.223 0.077 0.000 2.046 540 L HA -0.004 4.338 4.340 0.002 0.000 0.208 540 L C 2.041 178.941 176.870 0.051 0.000 1.077 540 L CA 2.382 57.258 54.840 0.060 0.000 0.747 540 L CB -1.339 40.745 42.059 0.041 0.000 0.896 540 L HN 1.013 nan 8.230 nan 0.000 0.432 541 D N -0.853 119.573 120.400 0.044 0.000 2.123 541 D HA -0.236 4.405 4.640 0.002 0.000 0.196 541 D C 1.963 178.285 176.300 0.037 0.000 0.992 541 D CA 1.586 55.604 54.000 0.030 0.000 0.833 541 D CB 0.006 40.818 40.800 0.021 0.000 0.954 541 D HN 0.528 nan 8.370 nan 0.000 0.455 542 E N -0.710 119.532 120.200 0.070 0.000 2.077 542 E HA -0.172 4.179 4.350 0.002 0.000 0.193 542 E C 2.320 178.972 176.600 0.086 0.000 0.989 542 E CA 1.134 57.595 56.400 0.102 0.000 0.800 542 E CB -0.139 29.672 29.700 0.186 0.000 0.746 542 E HN 0.416 nan 8.360 nan 0.000 0.452 543 C N 0.509 119.856 119.300 0.079 0.000 2.422 543 C HA -0.049 4.412 4.460 0.002 0.000 0.279 543 C C 2.472 177.463 174.990 0.002 0.000 1.305 543 C CA 0.311 59.341 59.018 0.019 0.000 1.757 543 C CB -0.849 26.897 27.740 0.010 0.000 1.962 543 C HN 0.368 nan 8.230 nan 0.000 0.499 544 R N 0.462 120.965 120.500 0.005 0.000 2.092 544 R HA -0.124 4.217 4.340 0.002 0.000 0.231 544 R C 2.491 178.747 176.300 -0.074 0.000 1.119 544 R CA 1.561 57.652 56.100 -0.015 0.000 0.970 544 R CB -0.543 29.757 30.300 -0.001 0.000 0.864 544 R HN 0.540 nan 8.270 nan 0.000 0.440 545 S N 0.954 116.615 115.700 -0.066 0.000 2.368 545 S HA -0.046 4.425 4.470 0.002 0.000 0.224 545 S C 2.024 176.563 174.600 -0.101 0.000 1.029 545 S CA 0.769 58.905 58.200 -0.106 0.000 0.988 545 S CB -0.086 63.085 63.200 -0.048 0.000 0.838 545 S HN 0.198 nan 8.310 nan 0.000 0.462 546 L N 1.066 122.259 121.223 -0.049 0.000 2.012 546 L HA -0.090 4.251 4.340 0.002 0.000 0.210 546 L C 2.542 179.383 176.870 -0.048 0.000 1.073 546 L CA 1.215 56.028 54.840 -0.046 0.000 0.748 546 L CB -0.859 41.175 42.059 -0.041 0.000 0.891 546 L HN 0.239 nan 8.230 nan 0.000 0.431 547 V N 0.285 120.178 119.914 -0.035 0.000 2.255 547 V HA -0.329 3.793 4.120 0.002 0.000 0.247 547 V C 2.815 178.887 176.094 -0.036 0.000 1.051 547 V CA 1.970 64.269 62.300 -0.002 0.000 1.018 547 V CB -0.973 30.868 31.823 0.030 0.000 0.641 547 V HN 0.501 nan 8.190 nan 0.000 0.445 548 A N -0.402 122.307 122.820 -0.185 0.000 1.908 548 A HA -0.189 4.132 4.320 0.002 0.000 0.218 548 A C 2.207 179.658 177.584 -0.221 0.000 1.181 548 A CA 1.965 53.718 52.037 -0.474 0.000 0.627 548 A CB -0.603 17.744 19.000 -1.089 0.000 0.818 548 A HN 0.520 nan 8.150 nan 0.000 0.445 549 L N -1.332 119.793 121.223 -0.162 0.000 2.201 549 L HA -0.102 4.240 4.340 0.002 0.000 0.212 549 L C 2.317 179.160 176.870 -0.044 0.000 1.105 549 L CA 0.759 55.542 54.840 -0.095 0.000 0.775 549 L CB -0.248 41.756 42.059 -0.091 0.000 0.913 549 L HN 0.353 nan 8.230 nan 0.000 0.440 550 M N -1.287 118.296 119.600 -0.027 0.000 2.414 550 M HA 0.123 4.604 4.480 0.002 0.000 0.251 550 M C 0.466 176.785 176.300 0.031 0.000 1.116 550 M CA 0.360 55.655 55.300 -0.009 0.000 1.056 550 M CB -0.070 32.520 32.600 -0.016 0.000 1.388 550 M HN 0.112 nan 8.290 nan 0.000 0.487 551 E N 1.111 121.350 120.200 0.066 0.000 2.392 551 E HA 0.089 4.440 4.350 0.002 0.000 0.264 551 E C 0.611 177.256 176.600 0.075 0.000 1.024 551 E CA 0.100 56.556 56.400 0.094 0.000 0.903 551 E CB 1.532 31.331 29.700 0.165 0.000 0.963 551 E HN 0.290 nan 8.360 nan 0.000 0.432 552 L N 2.217 123.474 121.223 0.056 0.000 2.541 552 L HA 0.132 4.473 4.340 0.002 0.000 0.187 552 L C 1.162 178.051 176.870 0.032 0.000 1.098 552 L CA 0.107 54.972 54.840 0.041 0.000 0.846 552 L CB 0.092 42.171 42.059 0.033 0.000 1.151 552 L HN 0.322 nan 8.230 nan 0.000 0.492 553 K N 2.029 122.447 120.400 0.029 0.000 2.273 553 K HA 0.255 4.576 4.320 0.002 0.000 0.287 553 K C -0.925 175.684 176.600 0.015 0.000 1.089 553 K CA -0.262 56.034 56.287 0.015 0.000 0.909 553 K CB 0.958 33.465 32.500 0.012 0.000 1.123 553 K HN -0.123 nan 8.250 nan 0.000 0.473 554 V N 6.033 125.943 119.914 -0.007 0.000 2.397 554 V HA 0.015 4.136 4.120 0.002 0.000 0.262 554 V C 0.393 176.453 176.094 -0.057 0.000 1.047 554 V CA -0.108 62.172 62.300 -0.034 0.000 1.003 554 V CB 0.002 31.747 31.823 -0.130 0.000 1.037 554 V HN 0.938 nan 8.190 nan 0.000 0.480 555 N N 2.912 121.603 118.700 -0.016 0.000 2.073 555 N HA 0.168 4.909 4.740 0.002 0.000 0.227 555 N C 0.836 176.354 175.510 0.013 0.000 1.367 555 N CA 0.320 53.359 53.050 -0.018 0.000 0.775 555 N CB 0.556 39.036 38.487 -0.012 0.000 1.234 555 N HN 0.760 nan 8.380 nan 0.000 0.512 556 G N 1.018 109.855 108.800 0.062 0.000 2.159 556 G HA2 -0.315 3.646 3.960 0.002 0.000 0.256 556 G HA3 -0.315 3.646 3.960 0.002 0.000 0.256 556 G C -0.239 174.702 174.900 0.068 0.000 0.977 556 G CA 0.495 45.654 45.100 0.099 0.000 0.652 556 G HN 0.827 nan 8.290 nan 0.000 0.531 557 R N -1.064 119.468 120.500 0.053 0.000 2.836 557 R HA 0.806 5.147 4.340 0.002 0.000 0.269 557 R C -0.821 175.506 176.300 0.045 0.000 1.010 557 R CA -1.280 54.842 56.100 0.036 0.000 0.930 557 R CB 1.310 31.616 30.300 0.009 0.000 1.218 557 R HN 0.131 nan 8.270 nan 0.000 0.473 558 L N 2.248 123.496 121.223 0.043 0.000 2.272 558 L HA 0.304 4.645 4.340 0.002 0.000 0.289 558 L C -0.298 176.599 176.870 0.046 0.000 1.032 558 L CA -0.830 54.056 54.840 0.076 0.000 0.810 558 L CB 1.271 43.422 42.059 0.154 0.000 1.205 558 L HN 0.743 nan 8.230 nan 0.000 0.422 559 D N 0.968 121.399 120.400 0.053 0.000 2.447 559 D HA 0.018 4.659 4.640 0.002 0.000 0.265 559 D C 1.009 177.350 176.300 0.069 0.000 1.250 559 D CA -0.537 53.483 54.000 0.032 0.000 1.046 559 D CB 0.452 41.267 40.800 0.025 0.000 1.095 559 D HN 0.604 nan 8.370 nan 0.000 0.555 560 Q N -0.810 119.018 119.800 0.048 0.000 2.096 560 Q HA -0.294 4.047 4.340 0.002 0.000 0.204 560 Q C 1.844 177.916 176.000 0.121 0.000 0.982 560 Q CA 1.702 57.554 55.803 0.081 0.000 0.850 560 Q CB -0.320 28.437 28.738 0.033 0.000 0.901 560 Q HN 0.705 nan 8.270 nan 0.000 0.422 561 E N 0.928 121.177 120.200 0.081 0.000 2.051 561 E HA -0.234 4.117 4.350 0.002 0.000 0.192 561 E C 1.861 178.514 176.600 0.087 0.000 0.991 561 E CA 1.503 57.947 56.400 0.073 0.000 0.799 561 E CB 0.047 29.778 29.700 0.050 0.000 0.748 561 E HN 0.567 nan 8.360 nan 0.000 0.449 562 E N -0.257 120.001 120.200 0.095 0.000 2.077 562 E HA -0.186 4.166 4.350 0.002 0.000 0.193 562 E C 1.856 178.535 176.600 0.133 0.000 0.989 562 E CA 1.102 57.558 56.400 0.094 0.000 0.800 562 E CB -0.248 29.506 29.700 0.090 0.000 0.746 562 E HN 0.271 nan 8.360 nan 0.000 0.452 563 F N 1.580 121.540 119.950 0.017 0.000 2.134 563 F HA -0.172 4.356 4.527 0.002 0.000 0.299 563 F C 2.208 178.059 175.800 0.085 0.000 1.097 563 F CA 1.343 59.360 58.000 0.028 0.000 1.264 563 F CB -0.515 38.483 39.000 -0.004 0.000 1.001 563 F HN -0.041 nan 8.300 nan 0.000 0.479 564 A N 0.615 123.475 122.820 0.066 0.000 1.917 564 A HA -0.244 4.077 4.320 0.002 0.000 0.219 564 A C 2.373 180.008 177.584 0.085 0.000 1.182 564 A CA 1.991 54.068 52.037 0.067 0.000 0.633 564 A CB -0.780 18.280 19.000 0.101 0.000 0.819 564 A HN 0.474 nan 8.150 nan 0.000 0.448 565 R N -1.367 119.144 120.500 0.018 0.000 2.081 565 R HA -0.108 4.233 4.340 0.002 0.000 0.235 565 R C 2.152 178.363 176.300 -0.148 0.000 1.131 565 R CA 1.451 57.525 56.100 -0.043 0.000 0.960 565 R CB -0.521 29.759 30.300 -0.033 0.000 0.856 565 R HN 0.509 nan 8.270 nan 0.000 0.436 566 L N 0.009 121.143 121.223 -0.149 0.000 2.027 566 L HA -0.125 4.216 4.340 0.002 0.000 0.206 566 L C 2.004 178.713 176.870 -0.268 0.000 1.074 566 L CA 1.611 56.330 54.840 -0.202 0.000 0.745 566 L CB -0.761 41.214 42.059 -0.140 0.000 0.898 566 L HN 0.254 nan 8.230 nan 0.000 0.433 567 W N 1.101 122.082 121.300 -0.532 0.000 2.358 567 W HA -0.239 4.422 4.660 0.001 0.000 0.303 567 W C 2.619 178.960 176.519 -0.297 0.000 1.208 567 W CA 2.468 59.512 57.345 -0.501 0.000 1.274 567 W CB -0.261 28.779 29.460 -0.700 0.000 1.138 567 W HN 0.208 nan 8.180 nan 0.000 0.515 568 K N 0.534 120.661 120.400 -0.454 0.000 2.063 568 K HA -0.245 4.077 4.320 0.002 0.000 0.208 568 K C 2.216 178.496 176.600 -0.533 0.000 1.048 568 K CA 2.013 57.925 56.287 -0.626 0.000 0.928 568 K CB -0.336 32.063 32.500 -0.167 0.000 0.713 568 K HN 0.172 nan 8.250 nan 0.000 0.442 569 R N 0.430 120.551 120.500 -0.632 0.000 2.073 569 R HA -0.091 4.250 4.340 0.002 0.000 0.234 569 R C 2.525 178.161 176.300 -1.106 0.000 1.134 569 R CA 1.643 57.111 56.100 -1.052 0.000 0.952 569 R CB -0.462 29.174 30.300 -1.106 0.000 0.850 569 R HN 0.215 nan 8.270 nan 0.000 0.433 570 L N 0.727 121.571 121.223 -0.632 0.000 2.042 570 L HA -0.204 4.138 4.340 0.002 0.000 0.210 570 L C 2.534 179.312 176.870 -0.153 0.000 1.076 570 L CA 1.325 56.018 54.840 -0.245 0.000 0.749 570 L CB -0.630 41.371 42.059 -0.096 0.000 0.893 570 L HN 0.180 nan 8.230 nan 0.000 0.432 571 V N -3.746 115.933 119.914 -0.391 0.000 2.515 571 V HA -0.286 3.835 4.120 0.002 0.000 0.250 571 V C 2.277 178.298 176.094 -0.122 0.000 1.058 571 V CA 1.841 63.968 62.300 -0.287 0.000 1.064 571 V CB -1.093 30.403 31.823 -0.544 0.000 0.675 571 V HN 0.435 nan 8.190 nan 0.000 0.461 572 H N -0.291 118.634 119.070 -0.240 0.000 2.321 572 H HA -0.136 4.421 4.556 0.002 0.000 0.300 572 H C 2.178 177.601 175.328 0.158 0.000 1.087 572 H CA 2.635 58.650 56.048 -0.054 0.000 1.319 572 H CB -0.211 29.560 29.762 0.015 0.000 1.379 572 H HN 0.460 nan 8.280 nan 0.000 0.501 573 Y N 0.630 121.124 120.300 0.324 0.000 2.224 573 Y HA -0.229 4.322 4.550 0.002 0.000 0.289 573 Y C 2.816 179.013 175.900 0.496 0.000 1.146 573 Y CA 1.324 59.637 58.100 0.355 0.000 1.182 573 Y CB -1.102 37.495 38.460 0.230 0.000 0.983 573 Y HN 0.395 nan 8.280 nan 0.000 0.524 574 Q N -0.570 119.557 119.800 0.546 0.000 2.045 574 Q HA -0.310 4.031 4.340 0.002 0.000 0.206 574 Q C 2.223 178.338 176.000 0.191 0.000 0.991 574 Q CA 2.131 58.069 55.803 0.225 0.000 0.851 574 Q CB -0.333 28.432 28.738 0.045 0.000 0.911 574 Q HN 0.661 nan 8.270 nan 0.000 0.418 575 H N -0.632 118.476 119.070 0.063 0.000 2.319 575 H HA -0.126 4.431 4.556 0.002 0.000 0.299 575 H C 1.829 177.186 175.328 0.049 0.000 1.092 575 H CA 2.124 58.168 56.048 -0.007 0.000 1.302 575 H CB -0.286 29.394 29.762 -0.137 0.000 1.373 575 H HN 0.117 nan 8.280 nan 0.000 0.497 576 V N 0.206 120.179 119.914 0.097 0.000 2.287 576 V HA -0.248 3.873 4.120 0.002 0.000 0.248 576 V C 2.344 178.469 176.094 0.053 0.000 1.053 576 V CA 2.053 64.391 62.300 0.064 0.000 1.027 576 V CB -0.921 31.059 31.823 0.261 0.000 0.646 576 V HN 0.421 nan 8.190 nan 0.000 0.447 577 F N 0.630 120.633 119.950 0.088 0.000 2.102 577 F HA -0.253 4.275 4.527 0.002 0.000 0.298 577 F C 2.626 178.404 175.800 -0.036 0.000 1.105 577 F CA 2.101 60.152 58.000 0.085 0.000 1.239 577 F CB -0.201 38.950 39.000 0.251 0.000 0.991 577 F HN 0.141 nan 8.300 nan 0.000 0.474 578 Q N -0.015 119.873 119.800 0.148 0.000 2.096 578 Q HA -0.275 4.066 4.340 0.002 0.000 0.204 578 Q C 2.244 178.167 176.000 -0.128 0.000 0.982 578 Q CA 2.062 57.868 55.803 0.006 0.000 0.850 578 Q CB -0.288 28.431 28.738 -0.031 0.000 0.901 578 Q HN 0.412 nan 8.270 nan 0.000 0.422 579 K N 0.146 120.407 120.400 -0.232 0.000 2.025 579 K HA -0.098 4.223 4.320 0.002 0.000 0.207 579 K C 1.733 178.206 176.600 -0.211 0.000 1.049 579 K CA 1.153 57.288 56.287 -0.254 0.000 0.933 579 K CB 0.226 32.512 32.500 -0.358 0.000 0.714 579 K HN 0.027 nan 8.250 nan 0.000 0.438 580 V N 2.369 122.138 119.914 -0.242 0.000 3.235 580 V HA -0.091 4.030 4.120 0.002 0.000 0.259 580 V C 0.839 176.746 176.094 -0.313 0.000 1.133 580 V CA 0.454 62.590 62.300 -0.274 0.000 1.128 580 V CB -0.318 31.333 31.823 -0.287 0.000 0.757 580 V HN 0.465 nan 8.190 nan 0.000 0.469 581 Q N -0.271 119.303 119.800 -0.376 0.000 2.392 581 Q HA 0.054 4.395 4.340 0.002 0.000 0.262 581 Q C 0.740 176.615 176.000 -0.208 0.000 1.003 581 Q CA 0.649 56.212 55.803 -0.400 0.000 0.888 581 Q CB 0.644 29.142 28.738 -0.401 0.000 1.260 581 Q HN 0.173 nan 8.270 nan 0.000 0.435 582 T N 0.682 115.140 114.554 -0.160 0.000 2.978 582 T HA 0.011 4.362 4.350 0.002 0.000 0.262 582 T C 0.332 174.998 174.700 -0.058 0.000 1.063 582 T CA 0.993 63.038 62.100 -0.091 0.000 1.140 582 T CB 0.033 68.860 68.868 -0.068 0.000 0.886 582 T HN 0.810 nan 8.240 nan 0.000 0.470 583 S N -0.158 115.516 115.700 -0.044 0.000 2.596 583 S HA 0.512 4.983 4.470 0.002 0.000 0.270 583 S C -3.399 171.216 174.600 0.025 0.000 1.155 583 S CA -1.782 56.411 58.200 -0.010 0.000 0.827 583 S CB 1.363 64.562 63.200 -0.001 0.000 1.130 583 S HN -0.210 nan 8.310 nan 0.000 0.467 584 P HA 0.204 nan 4.420 nan 0.000 0.255 584 P C 1.094 178.468 177.300 0.123 0.000 1.161 584 P CA 2.180 65.323 63.100 0.072 0.000 0.768 584 P CB -0.344 31.377 31.700 0.036 0.000 0.746 585 G N 1.947 110.905 108.800 0.263 0.000 2.184 585 G HA2 -0.236 3.726 3.960 0.002 0.000 0.264 585 G HA3 -0.236 3.726 3.960 0.002 0.000 0.264 585 G C 0.053 175.189 174.900 0.394 0.000 0.975 585 G CA -0.003 45.297 45.100 0.334 0.000 0.642 585 G HN 0.524 nan 8.290 nan 0.000 0.536 586 V N 1.105 121.156 119.914 0.229 0.000 2.313 586 V HA 0.666 4.787 4.120 0.002 0.000 0.278 586 V C 0.226 176.268 176.094 -0.086 0.000 1.017 586 V CA -0.588 61.770 62.300 0.097 0.000 0.823 586 V CB 1.633 33.477 31.823 0.035 0.000 1.010 586 V HN 0.392 nan 8.190 nan 0.000 0.443 587 L N 6.061 127.209 121.223 -0.124 0.000 2.305 587 L HA 0.605 4.946 4.340 0.002 0.000 0.284 587 L C -0.499 176.297 176.870 -0.123 0.000 1.013 587 L CA -0.373 54.281 54.840 -0.311 0.000 0.819 587 L CB 1.297 43.026 42.059 -0.550 0.000 1.227 587 L HN 0.507 nan 8.230 nan 0.000 0.417 588 L N 3.964 125.117 121.223 -0.116 0.000 2.371 588 L HA 0.262 4.604 4.340 0.002 0.000 0.272 588 L C 1.555 178.401 176.870 -0.041 0.000 1.124 588 L CA -0.273 54.535 54.840 -0.053 0.000 0.816 588 L CB 1.513 43.550 42.059 -0.037 0.000 1.129 588 L HN 0.754 nan 8.230 nan 0.000 0.448 589 S N 0.634 116.326 115.700 -0.014 0.000 2.392 589 S HA -0.206 4.265 4.470 0.002 0.000 0.232 589 S C 1.833 176.453 174.600 0.034 0.000 1.041 589 S CA 1.889 60.087 58.200 -0.003 0.000 1.026 589 S CB -0.208 62.994 63.200 0.002 0.000 0.845 589 S HN 0.893 nan 8.310 nan 0.000 0.465 590 S N 0.844 116.578 115.700 0.057 0.000 2.555 590 S HA 0.014 4.486 4.470 0.002 0.000 0.230 590 S C 0.656 175.382 174.600 0.210 0.000 0.978 590 S CA 0.604 58.883 58.200 0.132 0.000 0.934 590 S CB -0.088 63.178 63.200 0.110 0.000 0.766 590 S HN 0.315 nan 8.310 nan 0.000 0.533 591 D N 0.415 120.840 120.400 0.043 0.000 2.398 591 D HA 0.241 4.883 4.640 0.002 0.000 0.210 591 D C 1.335 177.489 176.300 -0.244 0.000 1.094 591 D CA -0.126 53.779 54.000 -0.157 0.000 0.839 591 D CB 0.180 40.862 40.800 -0.197 0.000 0.963 591 D HN 0.246 nan 8.370 nan 0.000 0.506 592 L N 1.801 122.993 121.223 -0.051 0.000 2.079 592 L HA -0.116 4.225 4.340 0.002 0.000 0.210 592 L C 2.229 179.116 176.870 0.027 0.000 1.081 592 L CA 1.415 56.239 54.840 -0.027 0.000 0.752 592 L CB -0.774 41.268 42.059 -0.029 0.000 0.896 592 L HN 0.284 nan 8.230 nan 0.000 0.433 593 W N -0.086 121.235 121.300 0.036 0.000 2.331 593 W HA -0.253 4.408 4.660 0.002 0.000 0.291 593 W C 1.750 178.300 176.519 0.051 0.000 1.214 593 W CA 1.366 58.745 57.345 0.056 0.000 1.228 593 W CB -1.149 28.338 29.460 0.045 0.000 1.135 593 W HN 0.209 nan 8.180 nan 0.000 0.537 594 K N 0.863 120.663 120.400 -1.000 0.000 2.155 594 K HA 0.020 4.342 4.320 0.002 0.000 0.203 594 K C 2.658 179.046 176.600 -0.353 0.000 1.052 594 K CA 1.407 57.135 56.287 -0.931 0.000 0.948 594 K CB -0.444 31.433 32.500 -1.039 0.000 0.728 594 K HN 0.120 nan 8.250 nan 0.000 0.448 595 A N 1.675 124.359 122.820 -0.227 0.000 1.902 595 A HA -0.145 4.176 4.320 0.002 0.000 0.217 595 A C 2.118 179.712 177.584 0.017 0.000 1.181 595 A CA 1.230 53.230 52.037 -0.062 0.000 0.623 595 A CB -0.573 18.425 19.000 -0.004 0.000 0.818 595 A HN 0.149 nan 8.150 nan 0.000 0.443 596 I N -0.618 119.983 120.570 0.051 0.000 2.142 596 I HA -0.288 3.883 4.170 0.002 0.000 0.240 596 I C 2.581 178.726 176.117 0.047 0.000 1.078 596 I CA 1.927 63.266 61.300 0.064 0.000 1.343 596 I CB -0.438 37.644 38.000 0.136 0.000 1.046 596 I HN 0.558 nan 8.210 nan 0.000 0.405 597 E N 1.206 121.440 120.200 0.057 0.000 2.130 597 E HA -0.254 4.097 4.350 0.002 0.000 0.196 597 E C 1.512 178.139 176.600 0.045 0.000 0.998 597 E CA 1.346 57.784 56.400 0.062 0.000 0.806 597 E CB -0.009 29.740 29.700 0.081 0.000 0.738 597 E HN 0.454 nan 8.360 nan 0.000 0.459 598 N N 0.029 118.753 118.700 0.041 0.000 2.383 598 N HA -0.007 4.734 4.740 0.002 0.000 0.192 598 N C -0.612 175.034 175.510 0.227 0.000 1.141 598 N CA 0.477 53.584 53.050 0.095 0.000 0.851 598 N CB 0.770 39.288 38.487 0.051 0.000 0.976 598 N HN -0.017 nan 8.380 nan 0.000 0.465 599 T N 0.637 115.295 114.554 0.173 0.000 3.042 599 T HA 0.137 4.488 4.350 0.002 0.000 0.356 599 T C 0.445 175.138 174.700 -0.011 0.000 1.233 599 T CA -0.549 61.661 62.100 0.183 0.000 1.038 599 T CB 1.398 70.377 68.868 0.184 0.000 1.089 599 T HN -0.093 nan 8.240 nan 0.000 0.531 600 D N 1.624 121.933 120.400 -0.152 0.000 2.228 600 D HA -0.085 4.556 4.640 0.002 0.000 0.203 600 D C 1.338 177.426 176.300 -0.354 0.000 0.988 600 D CA 1.009 54.841 54.000 -0.280 0.000 0.864 600 D CB -0.109 40.459 40.800 -0.387 0.000 0.928 600 D HN 0.554 nan 8.370 nan 0.000 0.469 601 F N -0.109 119.688 119.950 -0.255 0.000 2.333 601 F HA -0.030 4.499 4.527 0.002 0.000 0.300 601 F C 1.908 177.626 175.800 -0.137 0.000 1.083 601 F CA 0.536 58.423 58.000 -0.189 0.000 1.395 601 F CB -0.274 38.607 39.000 -0.198 0.000 1.056 601 F HN -0.011 nan 8.300 nan 0.000 0.529 602 L N 0.548 121.778 121.223 0.010 0.000 2.629 602 L HA 0.108 4.449 4.340 0.002 0.000 0.230 602 L C 0.967 177.767 176.870 -0.115 0.000 1.151 602 L CA -0.307 54.499 54.840 -0.056 0.000 0.924 602 L CB -0.641 41.368 42.059 -0.083 0.000 1.137 602 L HN 0.044 nan 8.230 nan 0.000 0.457 603 R N 0.217 120.651 120.500 -0.109 0.000 2.640 603 R HA 0.229 4.570 4.340 0.002 0.000 0.270 603 R C 0.986 177.198 176.300 -0.147 0.000 1.024 603 R CA 0.624 56.643 56.100 -0.134 0.000 1.085 603 R CB -0.027 30.215 30.300 -0.098 0.000 0.963 603 R HN 0.161 nan 8.270 nan 0.000 0.426 604 G N 2.352 111.013 108.800 -0.231 0.000 2.205 604 G HA2 -0.289 3.672 3.960 0.002 0.000 0.261 604 G HA3 -0.289 3.672 3.960 0.002 0.000 0.261 604 G C 0.138 174.832 174.900 -0.343 0.000 0.980 604 G CA 0.231 45.216 45.100 -0.191 0.000 0.632 604 G HN 0.608 nan 8.290 nan 0.000 0.533 605 I N 0.815 121.113 120.570 -0.453 0.000 2.331 605 I HA 0.558 4.729 4.170 0.002 0.000 0.292 605 I C -0.406 175.385 176.117 -0.545 0.000 0.998 605 I CA -0.722 60.385 61.300 -0.322 0.000 1.267 605 I CB 0.786 38.689 38.000 -0.162 0.000 1.386 605 I HN -0.040 nan 8.210 nan 0.000 0.476 606 F N 6.964 126.933 119.950 0.032 0.000 2.477 606 F HA 0.526 5.054 4.527 0.002 0.000 0.335 606 F C 0.213 176.031 175.800 0.031 0.000 1.130 606 F CA -0.835 57.187 58.000 0.037 0.000 0.948 606 F CB 1.418 40.434 39.000 0.028 0.000 1.154 606 F HN 0.240 nan 8.300 nan 0.000 0.439 607 I N -0.099 120.586 120.570 0.191 0.000 2.607 607 I HA 0.739 4.910 4.170 0.002 0.000 0.305 607 I C 0.188 176.385 176.117 0.133 0.000 0.995 607 I CA -0.840 60.544 61.300 0.140 0.000 1.148 607 I CB 1.847 39.929 38.000 0.136 0.000 1.323 607 I HN 0.545 nan 8.210 nan 0.000 0.461 608 S N 3.841 119.598 115.700 0.095 0.000 2.589 608 S HA 0.227 4.698 4.470 0.002 0.000 0.265 608 S C 1.063 175.708 174.600 0.075 0.000 1.342 608 S CA -0.339 57.903 58.200 0.071 0.000 1.005 608 S CB 1.266 64.495 63.200 0.048 0.000 0.909 608 S HN 0.914 nan 8.310 nan 0.000 0.555 609 R N 0.470 121.000 120.500 0.051 0.000 2.103 609 R HA -0.181 4.161 4.340 0.002 0.000 0.242 609 R C 2.160 178.503 176.300 0.072 0.000 1.142 609 R CA 1.972 58.099 56.100 0.045 0.000 0.960 609 R CB -0.461 29.843 30.300 0.007 0.000 0.858 609 R HN 0.851 nan 8.270 nan 0.000 0.439 610 E N 0.370 120.608 120.200 0.064 0.000 2.072 610 E HA -0.175 4.176 4.350 0.002 0.000 0.191 610 E C 1.749 178.422 176.600 0.122 0.000 0.985 610 E CA 1.049 57.504 56.400 0.092 0.000 0.801 610 E CB -0.310 29.426 29.700 0.061 0.000 0.750 610 E HN 0.304 nan 8.360 nan 0.000 0.452 611 L N 0.048 121.328 121.223 0.096 0.000 2.056 611 L HA -0.047 4.295 4.340 0.002 0.000 0.207 611 L C 2.212 179.144 176.870 0.103 0.000 1.078 611 L CA 1.456 56.355 54.840 0.097 0.000 0.749 611 L CB -0.843 41.273 42.059 0.094 0.000 0.901 611 L HN 0.340 nan 8.230 nan 0.000 0.433 612 L N -0.613 120.679 121.223 0.114 0.000 2.013 612 L HA -0.282 4.059 4.340 0.002 0.000 0.212 612 L C 2.579 179.493 176.870 0.074 0.000 1.073 612 L CA 2.383 57.284 54.840 0.101 0.000 0.753 612 L CB -1.016 41.116 42.059 0.122 0.000 0.890 612 L HN 0.582 nan 8.230 nan 0.000 0.432 613 H N -0.819 118.261 119.070 0.016 0.000 2.319 613 H HA -0.176 4.382 4.556 0.002 0.000 0.299 613 H C 2.090 177.415 175.328 -0.006 0.000 1.092 613 H CA 2.471 58.520 56.048 0.002 0.000 1.302 613 H CB -0.314 29.450 29.762 0.003 0.000 1.373 613 H HN 0.397 nan 8.280 nan 0.000 0.497 614 L N 0.095 121.254 121.223 -0.105 0.000 2.012 614 L HA -0.171 4.170 4.340 0.002 0.000 0.210 614 L C 2.782 179.573 176.870 -0.131 0.000 1.073 614 L CA 1.511 56.263 54.840 -0.147 0.000 0.748 614 L CB -0.723 41.327 42.059 -0.015 0.000 0.891 614 L HN 0.402 nan 8.230 nan 0.000 0.431 615 V N -3.883 115.993 119.914 -0.063 0.000 2.490 615 V HA -0.210 3.911 4.120 0.002 0.000 0.250 615 V C 2.295 178.306 176.094 -0.140 0.000 1.061 615 V CA 2.154 64.420 62.300 -0.056 0.000 1.064 615 V CB -1.164 30.577 31.823 -0.136 0.000 0.670 615 V HN 0.382 nan 8.190 nan 0.000 0.461 616 T N 1.324 115.768 114.554 -0.184 0.000 2.746 616 T HA -0.065 4.286 4.350 0.002 0.000 0.267 616 T C 1.902 176.507 174.700 -0.159 0.000 1.039 616 T CA 2.215 64.219 62.100 -0.159 0.000 1.142 616 T CB -0.427 68.382 68.868 -0.097 0.000 0.866 616 T HN 0.457 nan 8.240 nan 0.000 0.444 617 L N 0.422 121.502 121.223 -0.237 0.000 2.046 617 L HA -0.072 4.269 4.340 0.002 0.000 0.208 617 L C 2.836 179.592 176.870 -0.189 0.000 1.077 617 L CA 1.214 55.924 54.840 -0.217 0.000 0.747 617 L CB -0.371 41.520 42.059 -0.279 0.000 0.896 617 L HN 0.116 nan 8.230 nan 0.000 0.432 618 R N -0.454 119.910 120.500 -0.226 0.000 2.115 618 R HA -0.156 4.186 4.340 0.002 0.000 0.226 618 R C 1.550 177.540 176.300 -0.518 0.000 1.100 618 R CA 1.665 57.539 56.100 -0.376 0.000 0.980 618 R CB -0.293 29.730 30.300 -0.461 0.000 0.875 618 R HN 0.314 nan 8.270 nan 0.000 0.445 619 Y N -0.661 119.539 120.300 -0.167 0.000 2.444 619 Y HA 0.344 4.895 4.550 0.002 0.000 0.249 619 Y C 0.474 176.302 175.900 -0.120 0.000 1.134 619 Y CA 0.166 58.176 58.100 -0.151 0.000 1.261 619 Y CB 0.476 38.803 38.460 -0.223 0.000 1.143 619 Y HN 0.037 nan 8.280 nan 0.000 0.523 620 S N 0.031 115.724 115.700 -0.012 0.000 2.593 620 S HA 0.442 4.913 4.470 0.002 0.000 0.297 620 S C -0.407 174.176 174.600 -0.027 0.000 1.112 620 S CA -0.897 57.296 58.200 -0.013 0.000 1.043 620 S CB 1.856 65.041 63.200 -0.026 0.000 1.054 620 S HN 0.237 nan 8.310 nan 0.000 0.516 621 D N 0.661 121.055 120.400 -0.012 0.000 2.478 621 D HA 0.265 4.906 4.640 0.002 0.000 0.274 621 D C 1.307 177.597 176.300 -0.016 0.000 1.234 621 D CA -0.181 53.809 54.000 -0.016 0.000 1.069 621 D CB -0.150 40.647 40.800 -0.005 0.000 1.113 621 D HN 0.521 nan 8.370 nan 0.000 0.571 622 S N -1.507 114.185 115.700 -0.014 0.000 2.522 622 S HA -0.040 4.431 4.470 0.002 0.000 0.227 622 S C 1.540 176.137 174.600 -0.005 0.000 0.986 622 S CA 0.484 58.677 58.200 -0.012 0.000 0.929 622 S CB -0.792 62.401 63.200 -0.012 0.000 0.769 622 S HN 0.599 nan 8.310 nan 0.000 0.529 623 V N -2.491 117.422 119.914 -0.002 0.000 3.214 623 V HA 0.746 4.867 4.120 0.002 0.000 0.330 623 V C 1.086 177.182 176.094 0.004 0.000 1.403 623 V CA -0.257 62.045 62.300 0.002 0.000 1.143 623 V CB -0.809 31.017 31.823 0.004 0.000 1.098 623 V HN 0.597 nan 8.190 nan 0.000 0.463 624 G N 1.111 109.912 108.800 0.002 0.000 2.171 624 G HA2 -0.234 3.727 3.960 0.002 0.000 0.238 624 G HA3 -0.234 3.727 3.960 0.002 0.000 0.238 624 G C 0.063 174.966 174.900 0.004 0.000 1.039 624 G CA 0.294 45.397 45.100 0.003 0.000 0.759 624 G HN 0.679 nan 8.290 nan 0.000 0.501 625 R N -1.197 119.308 120.500 0.009 0.000 2.778 625 R HA 0.694 5.035 4.340 0.002 0.000 0.277 625 R C -0.554 175.766 176.300 0.033 0.000 0.977 625 R CA -0.889 55.223 56.100 0.021 0.000 0.950 625 R CB 2.485 32.805 30.300 0.034 0.000 1.165 625 R HN 0.096 nan 8.270 nan 0.000 0.474 626 V N 2.137 122.085 119.914 0.058 0.000 2.378 626 V HA 0.208 4.329 4.120 0.002 0.000 0.288 626 V C 0.172 176.383 176.094 0.195 0.000 1.016 626 V CA -0.739 61.614 62.300 0.089 0.000 0.840 626 V CB 1.468 33.325 31.823 0.058 0.000 0.994 626 V HN 0.984 nan 8.190 nan 0.000 0.431 627 S N 4.174 119.953 115.700 0.131 0.000 2.593 627 S HA 0.276 4.747 4.470 0.002 0.000 0.269 627 S C 0.922 175.573 174.600 0.086 0.000 1.334 627 S CA -0.174 58.095 58.200 0.115 0.000 1.015 627 S CB 0.632 63.823 63.200 -0.015 0.000 0.912 627 S HN 0.589 nan 8.310 nan 0.000 0.541 628 F N 2.998 122.751 119.950 -0.328 0.000 2.069 628 F HA 0.092 4.620 4.527 0.002 0.000 0.298 628 F C -1.153 174.431 175.800 -0.360 0.000 1.113 628 F CA 1.128 58.790 58.000 -0.563 0.000 1.214 628 F CB -1.685 36.773 39.000 -0.904 0.000 0.978 628 F HN 0.466 nan 8.300 nan 0.000 0.474 629 P HA -0.144 nan 4.420 nan 0.000 0.216 629 P C 1.911 178.965 177.300 -0.410 0.000 1.150 629 P CA 2.305 64.815 63.100 -0.982 0.000 0.837 629 P CB -0.093 30.946 31.700 -1.101 0.000 0.786 630 S N -0.604 114.965 115.700 -0.218 0.000 2.368 630 S HA -0.135 4.336 4.470 0.002 0.000 0.225 630 S C 1.779 176.328 174.600 -0.085 0.000 1.030 630 S CA 0.929 59.127 58.200 -0.004 0.000 0.999 630 S CB -1.166 62.094 63.200 0.100 0.000 0.844 630 S HN 0.065 nan 8.310 nan 0.000 0.459 631 L N 2.002 123.147 121.223 -0.131 0.000 2.012 631 L HA -0.073 4.268 4.340 0.002 0.000 0.210 631 L C 2.201 178.843 176.870 -0.379 0.000 1.073 631 L CA 1.539 56.297 54.840 -0.137 0.000 0.748 631 L CB -0.744 41.335 42.059 0.033 0.000 0.891 631 L HN 0.110 nan 8.230 nan 0.000 0.431 632 V N -0.883 118.713 119.914 -0.530 0.000 2.231 632 V HA -0.432 3.689 4.120 0.002 0.000 0.248 632 V C 2.650 178.503 176.094 -0.402 0.000 1.054 632 V CA 2.156 64.108 62.300 -0.579 0.000 1.015 632 V CB -0.990 30.654 31.823 -0.298 0.000 0.638 632 V HN 0.679 nan 8.190 nan 0.000 0.444 633 C N -0.425 118.764 119.300 -0.186 0.000 2.398 633 C HA -0.225 4.236 4.460 0.002 0.000 0.276 633 C C 2.563 177.420 174.990 -0.222 0.000 1.222 633 C CA 1.528 60.496 59.018 -0.082 0.000 1.746 633 C CB -1.315 26.494 27.740 0.115 0.000 2.039 633 C HN 0.696 nan 8.230 nan 0.000 0.470 634 F N 1.501 121.047 119.950 -0.673 0.000 2.075 634 F HA -0.078 4.450 4.527 0.002 0.000 0.297 634 F C 2.091 177.578 175.800 -0.521 0.000 1.113 634 F CA 1.546 58.967 58.000 -0.966 0.000 1.218 634 F CB -0.832 37.376 39.000 -1.321 0.000 0.984 634 F HN 0.122 nan 8.300 nan 0.000 0.472 635 L N -0.341 120.343 121.223 -0.898 0.000 2.083 635 L HA -0.237 4.105 4.340 0.002 0.000 0.209 635 L C 2.725 179.258 176.870 -0.562 0.000 1.083 635 L CA 1.682 55.973 54.840 -0.916 0.000 0.752 635 L CB -0.639 40.877 42.059 -0.904 0.000 0.899 635 L HN 0.319 nan 8.230 nan 0.000 0.433 636 M N -0.469 118.869 119.600 -0.436 0.000 2.132 636 M HA -0.214 4.268 4.480 0.002 0.000 0.263 636 M C 2.533 178.723 176.300 -0.184 0.000 1.065 636 M CA 1.559 56.746 55.300 -0.188 0.000 1.122 636 M CB -0.070 32.475 32.600 -0.091 0.000 1.365 636 M HN 0.099 nan 8.290 nan 0.000 0.411 637 R N 0.133 120.515 120.500 -0.196 0.000 2.073 637 R HA -0.195 4.146 4.340 0.002 0.000 0.234 637 R C 2.102 178.320 176.300 -0.136 0.000 1.134 637 R CA 1.575 57.606 56.100 -0.116 0.000 0.952 637 R CB -0.487 29.801 30.300 -0.020 0.000 0.850 637 R HN 0.348 nan 8.270 nan 0.000 0.433 638 L N 1.701 122.761 121.223 -0.272 0.000 2.012 638 L HA -0.204 4.138 4.340 0.002 0.000 0.210 638 L C 2.255 179.030 176.870 -0.159 0.000 1.073 638 L CA 2.137 56.826 54.840 -0.251 0.000 0.748 638 L CB -0.698 41.037 42.059 -0.541 0.000 0.891 638 L HN 0.318 nan 8.230 nan 0.000 0.431 639 E N -0.840 119.254 120.200 -0.177 0.000 2.058 639 E HA -0.258 4.094 4.350 0.002 0.000 0.194 639 E C 2.054 178.625 176.600 -0.049 0.000 0.997 639 E CA 1.278 57.623 56.400 -0.091 0.000 0.801 639 E CB -0.179 29.474 29.700 -0.077 0.000 0.746 639 E HN 0.598 nan 8.360 nan 0.000 0.450 640 A N 0.884 123.667 122.820 -0.061 0.000 1.902 640 A HA -0.174 4.147 4.320 0.002 0.000 0.217 640 A C 2.167 179.753 177.584 0.002 0.000 1.181 640 A CA 1.648 53.667 52.037 -0.030 0.000 0.623 640 A CB -0.357 18.617 19.000 -0.045 0.000 0.818 640 A HN 0.278 nan 8.150 nan 0.000 0.443 641 M N -0.516 119.084 119.600 0.000 0.000 2.156 641 M HA -0.004 4.477 4.480 0.002 0.000 0.264 641 M C 2.500 178.849 176.300 0.081 0.000 1.067 641 M CA 1.442 56.766 55.300 0.039 0.000 1.131 641 M CB -1.556 31.064 32.600 0.034 0.000 1.368 641 M HN 0.472 nan 8.290 nan 0.000 0.416 642 A N 0.513 123.364 122.820 0.053 0.000 1.902 642 A HA -0.165 4.156 4.320 0.002 0.000 0.217 642 A C 2.289 179.955 177.584 0.137 0.000 1.181 642 A CA 1.574 53.664 52.037 0.088 0.000 0.623 642 A CB -0.488 18.531 19.000 0.031 0.000 0.818 642 A HN 0.473 nan 8.150 nan 0.000 0.443 643 K N -0.895 119.555 120.400 0.084 0.000 2.097 643 K HA -0.076 4.245 4.320 0.002 0.000 0.205 643 K C 2.100 178.753 176.600 0.087 0.000 1.050 643 K CA 1.585 57.919 56.287 0.079 0.000 0.938 643 K CB -0.431 32.095 32.500 0.044 0.000 0.718 643 K HN 0.443 nan 8.250 nan 0.000 0.442 644 T N 1.425 116.031 114.554 0.088 0.000 2.635 644 T HA -0.215 4.137 4.350 0.002 0.000 0.267 644 T C 1.475 176.238 174.700 0.106 0.000 1.040 644 T CA 1.654 63.805 62.100 0.085 0.000 1.156 644 T CB -0.401 68.517 68.868 0.083 0.000 0.863 644 T HN 0.212 nan 8.240 nan 0.000 0.430 645 F N 2.321 122.300 119.950 0.049 0.000 2.051 645 F HA -0.123 4.405 4.527 0.002 0.000 0.296 645 F C 2.492 178.327 175.800 0.057 0.000 1.122 645 F CA 1.323 59.360 58.000 0.062 0.000 1.201 645 F CB -0.108 38.932 39.000 0.067 0.000 0.978 645 F HN -0.140 nan 8.300 nan 0.000 0.472 646 R N 0.768 121.401 120.500 0.222 0.000 2.105 646 R HA -0.168 4.173 4.340 0.002 0.000 0.239 646 R C 1.853 178.137 176.300 -0.026 0.000 1.135 646 R CA 1.865 58.044 56.100 0.133 0.000 0.967 646 R CB -1.597 28.815 30.300 0.186 0.000 0.861 646 R HN 0.512 nan 8.270 nan 0.000 0.442 647 N N 0.064 118.755 118.700 -0.014 0.000 2.300 647 N HA 0.006 4.747 4.740 0.002 0.000 0.179 647 N C 1.704 177.177 175.510 -0.062 0.000 1.016 647 N CA 0.438 53.474 53.050 -0.024 0.000 0.876 647 N CB 0.068 38.558 38.487 0.006 0.000 0.979 647 N HN 0.085 nan 8.380 nan 0.000 0.432 648 L N -0.077 121.084 121.223 -0.104 0.000 2.270 648 L HA 0.094 4.435 4.340 0.002 0.000 0.210 648 L C 1.041 177.799 176.870 -0.187 0.000 1.104 648 L CA -0.051 54.723 54.840 -0.109 0.000 0.804 648 L CB -0.095 41.925 42.059 -0.065 0.000 0.937 648 L HN 0.024 nan 8.230 nan 0.000 0.450 649 S N 0.341 115.813 115.700 -0.379 0.000 2.533 649 S HA 0.041 4.512 4.470 0.002 0.000 0.282 649 S C 1.149 175.638 174.600 -0.185 0.000 1.304 649 S CA -0.360 57.586 58.200 -0.422 0.000 1.063 649 S CB 0.768 63.455 63.200 -0.855 0.000 0.881 649 S HN 0.164 nan 8.310 nan 0.000 0.493 650 K N 2.237 122.575 120.400 -0.103 0.000 2.296 650 K HA -0.011 4.310 4.320 0.002 0.000 0.200 650 K C 0.476 177.061 176.600 -0.025 0.000 1.048 650 K CA 1.144 57.403 56.287 -0.047 0.000 0.966 650 K CB 0.027 32.512 32.500 -0.025 0.000 0.754 650 K HN 0.799 nan 8.250 nan 0.000 0.466 651 D N -1.687 118.704 120.400 -0.015 0.000 2.500 651 D HA 0.071 4.713 4.640 0.002 0.000 0.217 651 D C 1.044 177.379 176.300 0.058 0.000 1.159 651 D CA 0.490 54.504 54.000 0.023 0.000 0.828 651 D CB 0.404 41.226 40.800 0.036 0.000 1.039 651 D HN 0.144 nan 8.370 nan 0.000 0.512 652 G N 0.983 109.817 108.800 0.056 0.000 2.162 652 G HA2 -0.395 3.566 3.960 0.002 0.000 0.260 652 G HA3 -0.395 3.566 3.960 0.002 0.000 0.260 652 G C 1.037 176.133 174.900 0.326 0.000 0.976 652 G CA 0.844 46.055 45.100 0.185 0.000 0.655 652 G HN 0.470 nan 8.290 nan 0.000 0.533 653 K N -0.631 119.928 120.400 0.264 0.000 2.329 653 K HA 0.426 4.747 4.320 0.002 0.000 0.198 653 K C 1.333 178.170 176.600 0.396 0.000 1.085 653 K CA 0.747 57.197 56.287 0.271 0.000 0.961 653 K CB 0.786 33.373 32.500 0.145 0.000 0.971 653 K HN 0.497 nan 8.250 nan 0.000 0.502 654 G N 0.577 109.582 108.800 0.342 0.000 2.694 654 G HA2 0.575 4.536 3.960 0.002 0.000 0.290 654 G HA3 0.575 4.536 3.960 0.002 0.000 0.290 654 G C -2.222 172.773 174.900 0.158 0.000 1.386 654 G CA -0.484 44.817 45.100 0.335 0.000 0.872 654 G HN -0.046 nan 8.290 nan 0.000 0.475 655 L N 0.136 121.484 121.223 0.209 0.000 2.410 655 L HA 0.713 5.055 4.340 0.002 0.000 0.270 655 L C -1.703 175.258 176.870 0.152 0.000 0.983 655 L CA -1.304 53.586 54.840 0.084 0.000 0.822 655 L CB 1.830 43.973 42.059 0.140 0.000 1.285 655 L HN 0.603 nan 8.230 nan 0.000 0.409 656 Y N 5.320 125.633 120.300 0.021 0.000 2.331 656 Y HA 0.765 5.316 4.550 0.002 0.000 0.338 656 Y C -1.480 174.448 175.900 0.046 0.000 0.992 656 Y CA -0.615 57.503 58.100 0.029 0.000 1.121 656 Y CB 1.190 39.658 38.460 0.013 0.000 1.184 656 Y HN 0.587 nan 8.280 nan 0.000 0.469 657 L N 5.688 126.574 121.223 -0.562 0.000 2.401 657 L HA 0.460 4.801 4.340 0.002 0.000 0.266 657 L C 0.070 176.644 176.870 -0.493 0.000 0.991 657 L CA -1.177 53.479 54.840 -0.307 0.000 0.818 657 L CB 2.481 44.539 42.059 -0.001 0.000 1.321 657 L HN 0.744 nan 8.230 nan 0.000 0.413 658 T N -2.701 111.737 114.554 -0.193 0.000 2.802 658 T HA 0.047 4.398 4.350 0.002 0.000 0.305 658 T C 0.941 175.642 174.700 0.003 0.000 1.053 658 T CA -0.198 61.855 62.100 -0.079 0.000 1.058 658 T CB 1.276 70.168 68.868 0.039 0.000 0.988 658 T HN 0.798 nan 8.240 nan 0.000 0.539 659 E N 0.656 120.869 120.200 0.022 0.000 2.070 659 E HA -0.187 4.164 4.350 0.002 0.000 0.197 659 E C 2.075 178.763 176.600 0.148 0.000 1.004 659 E CA 1.536 57.992 56.400 0.093 0.000 0.805 659 E CB -0.176 29.561 29.700 0.062 0.000 0.744 659 E HN 0.753 nan 8.360 nan 0.000 0.451 660 M N -0.065 119.589 119.600 0.090 0.000 2.175 660 M HA -0.139 4.343 4.480 0.002 0.000 0.264 660 M C 2.106 178.449 176.300 0.072 0.000 1.063 660 M CA 1.323 56.667 55.300 0.073 0.000 1.119 660 M CB -0.164 32.465 32.600 0.049 0.000 1.377 660 M HN 0.113 nan 8.290 nan 0.000 0.415 661 E N -0.141 120.108 120.200 0.082 0.000 2.028 661 E HA -0.223 4.128 4.350 0.002 0.000 0.191 661 E C 1.766 178.427 176.600 0.102 0.000 0.988 661 E CA 1.310 57.756 56.400 0.076 0.000 0.799 661 E CB -0.274 29.469 29.700 0.073 0.000 0.755 661 E HN 0.620 nan 8.360 nan 0.000 0.447 662 W N 1.161 122.444 121.300 -0.028 0.000 2.315 662 W HA -0.289 4.372 4.660 0.002 0.000 0.323 662 W C 1.724 178.246 176.519 0.004 0.000 1.233 662 W CA 1.297 58.632 57.345 -0.018 0.000 1.267 662 W CB -0.225 29.212 29.460 -0.039 0.000 1.160 662 W HN 0.109 nan 8.180 nan 0.000 0.474 663 M N 0.775 120.337 119.600 -0.064 0.000 2.117 663 M HA -0.185 4.296 4.480 0.002 0.000 0.262 663 M C 2.460 178.662 176.300 -0.164 0.000 1.065 663 M CA 2.000 57.197 55.300 -0.172 0.000 1.114 663 M CB -1.924 30.695 32.600 0.032 0.000 1.361 663 M HN 0.072 nan 8.290 nan 0.000 0.408 664 S N 0.497 116.152 115.700 -0.075 0.000 2.356 664 S HA -0.062 4.409 4.470 0.002 0.000 0.223 664 S C 2.019 176.586 174.600 -0.056 0.000 1.032 664 S CA 0.928 59.104 58.200 -0.041 0.000 1.005 664 S CB -0.157 63.037 63.200 -0.011 0.000 0.867 664 S HN 0.449 nan 8.310 nan 0.000 0.449 665 L N 1.562 122.724 121.223 -0.101 0.000 2.079 665 L HA -0.070 4.271 4.340 0.002 0.000 0.210 665 L C 2.491 179.238 176.870 -0.205 0.000 1.081 665 L CA 1.535 56.307 54.840 -0.113 0.000 0.752 665 L CB -0.630 41.373 42.059 -0.094 0.000 0.896 665 L HN 0.453 nan 8.230 nan 0.000 0.433 666 V N -5.069 114.608 119.914 -0.394 0.000 3.235 666 V HA -0.001 4.120 4.120 0.002 0.000 0.259 666 V C 2.071 178.018 176.094 -0.246 0.000 1.133 666 V CA 0.558 62.595 62.300 -0.438 0.000 1.128 666 V CB 0.132 31.439 31.823 -0.859 0.000 0.757 666 V HN 0.261 nan 8.190 nan 0.000 0.469 667 M N -0.584 118.917 119.600 -0.164 0.000 2.545 667 M HA 0.302 4.783 4.480 0.002 0.000 0.264 667 M C 0.720 177.034 176.300 0.023 0.000 1.155 667 M CA 0.649 55.912 55.300 -0.061 0.000 1.162 667 M CB -0.396 32.185 32.600 -0.032 0.000 1.330 667 M HN 0.504 nan 8.290 nan 0.000 0.479 668 Y N 3.596 123.845 120.300 -0.085 0.000 2.804 668 Y HA 0.367 4.918 4.550 0.002 0.000 0.330 668 Y C -0.300 175.570 175.900 -0.050 0.000 1.092 668 Y CA -1.151 56.917 58.100 -0.054 0.000 1.315 668 Y CB -0.442 37.992 38.460 -0.043 0.000 1.188 668 Y HN 0.423 nan 8.280 nan 0.000 0.512 669 N N 0.000 118.485 118.700 -0.359 0.000 1.763 669 N HA 0.000 4.741 4.740 0.002 0.000 0.220 669 N CA 0.000 52.873 53.050 -0.295 0.000 0.885 669 N CB 0.000 38.396 38.487 -0.151 0.000 1.341 669 N HN 0.000 nan 8.380 nan 0.000 0.667