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 2pzp_1_B DATA FIRST_RESID 468 DATA SEQUENCE LPEDPKWEFP RDKLTLGKPL XXXXXXQVVM AEAVGIDKDK PKEAVTVAVK DATA SEQUENCE MLKDDATEED LSDLVSEMEM MKMIGKHKNI INLLGACTQD GPLYVIVEYA DATA SEQUENCE SKGNLREYLR ARRPPGXXXX XXXXXXXEEQ MTFKDLVSCT YQLARGMEYL DATA SEQUENCE ASQKCIHRDL AARNVLVTEN NVMKIADFGL ARDINNIDYY KKTTNGRLPV DATA SEQUENCE KWMAPEALFD RVYTHQSDVW SFGVLMWEIF TLGGSPYPGI PVEELFKLLK DATA SEQUENCE EGHRMDKPAN CTNELYMMMR DCWHAVPSQR PTFKQLVEDL DRILTLTTN 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 468 L HA 0.000 nan 4.340 nan 0.000 0.249 468 L C 0.000 176.871 176.870 0.002 0.000 1.165 468 L CA 0.000 54.838 54.840 -0.004 0.000 0.813 468 L CB 0.000 42.055 42.059 -0.006 0.000 0.961 469 P HA 0.294 nan 4.420 nan 0.000 0.269 469 P C -0.289 177.025 177.300 0.023 0.000 1.215 469 P CA -0.042 63.066 63.100 0.013 0.000 0.780 469 P CB 0.538 32.247 31.700 0.015 0.000 0.898 470 E N 1.107 121.322 120.200 0.025 0.000 2.313 470 E HA 0.256 4.606 4.350 0.001 0.000 0.276 470 E C -0.349 176.284 176.600 0.055 0.000 1.031 470 E CA -0.383 56.039 56.400 0.036 0.000 0.857 470 E CB 0.315 30.030 29.700 0.025 0.000 1.040 470 E HN 0.504 nan 8.360 nan 0.000 0.408 471 D N 2.994 123.444 120.400 0.084 0.000 2.468 471 D HA 0.291 4.931 4.640 0.001 0.000 0.272 471 D C -2.100 174.285 176.300 0.142 0.000 1.221 471 D CA -2.021 52.056 54.000 0.127 0.000 0.860 471 D CB 1.428 42.336 40.800 0.181 0.000 1.190 471 D HN 0.110 nan 8.370 nan 0.000 0.509 472 P HA -0.257 nan 4.420 nan 0.000 0.219 472 P C 1.313 178.632 177.300 0.032 0.000 1.158 472 P CA 1.959 65.090 63.100 0.052 0.000 0.895 472 P CB 0.146 31.859 31.700 0.021 0.000 0.792 473 K N -1.872 118.519 120.400 -0.015 0.000 2.160 473 K HA -0.179 4.142 4.320 0.001 0.000 0.206 473 K C 1.522 177.962 176.600 -0.267 0.000 1.047 473 K CA 1.743 57.920 56.287 -0.183 0.000 0.930 473 K CB -1.065 31.259 32.500 -0.293 0.000 0.720 473 K HN 0.281 nan 8.250 nan 0.000 0.450 474 W N 1.121 122.445 121.300 0.040 0.000 2.993 474 W HA 0.267 4.928 4.660 0.001 0.000 0.290 474 W C 0.130 176.702 176.519 0.088 0.000 1.203 474 W CA -0.809 56.568 57.345 0.052 0.000 1.582 474 W CB 0.427 29.908 29.460 0.035 0.000 1.033 474 W HN -0.008 nan 8.180 nan 0.000 0.594 475 E N 1.175 121.539 120.200 0.273 0.000 2.442 475 E HA 0.059 4.409 4.350 0.001 0.000 0.262 475 E C -1.139 175.614 176.600 0.256 0.000 1.004 475 E CA 0.218 56.748 56.400 0.217 0.000 0.928 475 E CB 0.169 29.942 29.700 0.122 0.000 0.937 475 E HN -0.050 nan 8.360 nan 0.000 0.446 476 F N 5.212 125.216 119.950 0.090 0.000 2.547 476 F HA 0.472 4.999 4.527 0.001 0.000 0.316 476 F C -2.336 173.500 175.800 0.060 0.000 1.121 476 F CA -2.755 55.291 58.000 0.075 0.000 0.911 476 F CB 1.696 40.753 39.000 0.096 0.000 1.179 476 F HN 0.389 nan 8.300 nan 0.000 0.443 477 P HA 0.170 nan 4.420 nan 0.000 0.263 477 P C 0.176 177.252 177.300 -0.373 0.000 1.195 477 P CA 0.282 63.092 63.100 -0.482 0.000 0.762 477 P CB 0.610 32.001 31.700 -0.515 0.000 0.799 478 R N 2.693 123.127 120.500 -0.111 0.000 2.096 478 R HA -0.138 4.203 4.340 0.001 0.000 0.235 478 R C 1.526 177.839 176.300 0.021 0.000 1.127 478 R CA 1.653 57.769 56.100 0.026 0.000 0.968 478 R CB -0.428 29.882 30.300 0.017 0.000 0.861 478 R HN 0.616 nan 8.270 nan 0.000 0.440 479 D N 0.540 120.912 120.400 -0.047 0.000 2.350 479 D HA -0.154 4.486 4.640 0.001 0.000 0.216 479 D C 1.036 177.323 176.300 -0.021 0.000 0.968 479 D CA 0.938 54.922 54.000 -0.027 0.000 0.894 479 D CB -0.023 40.750 40.800 -0.045 0.000 0.909 479 D HN 0.037 nan 8.370 nan 0.000 0.520 480 K N -0.290 120.068 120.400 -0.070 0.000 2.374 480 K HA 0.172 4.492 4.320 0.001 0.000 0.196 480 K C 0.237 176.976 176.600 0.232 0.000 1.023 480 K CA -0.370 55.920 56.287 0.006 0.000 1.103 480 K CB 0.616 33.005 32.500 -0.186 0.000 0.848 480 K HN 0.207 nan 8.250 nan 0.000 0.528 481 L N 0.949 122.322 121.223 0.250 0.000 2.305 481 L HA 0.289 4.629 4.340 0.001 0.000 0.284 481 L C -0.878 176.078 176.870 0.143 0.000 1.013 481 L CA 0.087 55.097 54.840 0.282 0.000 0.819 481 L CB 1.871 44.158 42.059 0.380 0.000 1.227 481 L HN -0.144 nan 8.230 nan 0.000 0.417 482 T N 6.395 121.000 114.554 0.085 0.000 2.947 482 T HA 0.439 4.789 4.350 0.001 0.000 0.337 482 T C 0.100 174.800 174.700 -0.001 0.000 1.139 482 T CA -0.406 61.718 62.100 0.040 0.000 0.992 482 T CB -0.000 68.883 68.868 0.026 0.000 1.043 482 T HN 0.415 nan 8.240 nan 0.000 0.498 483 L N 2.714 123.929 121.223 -0.014 0.000 2.525 483 L HA 0.425 4.766 4.340 0.001 0.000 0.278 483 L C 1.256 178.093 176.870 -0.055 0.000 1.218 483 L CA -0.002 54.799 54.840 -0.065 0.000 0.878 483 L CB 0.119 42.126 42.059 -0.088 0.000 1.127 483 L HN 0.709 nan 8.230 nan 0.000 0.492 484 G N 2.542 111.297 108.800 -0.074 0.000 3.211 484 G HA2 0.387 4.348 3.960 0.001 0.000 0.167 484 G HA3 0.387 4.348 3.960 0.001 0.000 0.167 484 G C -0.864 174.001 174.900 -0.058 0.000 1.212 484 G CA -0.728 44.333 45.100 -0.064 0.000 0.928 484 G HN 0.642 nan 8.290 nan 0.000 0.607 485 K N 0.941 121.308 120.400 -0.054 0.000 2.276 485 K HA 0.332 4.652 4.320 0.001 0.000 0.259 485 K C -2.446 174.133 176.600 -0.035 0.000 1.001 485 K CA -0.977 55.288 56.287 -0.037 0.000 0.927 485 K CB 0.999 33.483 32.500 -0.028 0.000 0.969 485 K HN 0.191 nan 8.250 nan 0.000 0.490 486 P HA 0.104 nan 4.420 nan 0.000 0.275 486 P C -0.651 176.653 177.300 0.007 0.000 1.228 486 P CA -0.202 62.891 63.100 -0.011 0.000 0.786 486 P CB 0.853 32.550 31.700 -0.006 0.000 0.927 495 V N 3.453 123.361 119.914 -0.009 0.000 2.628 495 V HA 0.852 4.973 4.120 0.001 0.000 0.306 495 V C -0.064 176.016 176.094 -0.022 0.000 1.045 495 V CA -0.439 61.854 62.300 -0.013 0.000 0.905 495 V CB 1.613 33.441 31.823 0.009 0.000 0.997 495 V HN 0.652 nan 8.190 nan 0.000 0.436 496 V N 1.671 121.557 119.914 -0.045 0.000 3.049 496 V HA 0.666 4.786 4.120 0.001 0.000 0.309 496 V C -0.498 175.552 176.094 -0.072 0.000 1.148 496 V CA -0.882 61.383 62.300 -0.058 0.000 0.990 496 V CB 2.018 33.788 31.823 -0.088 0.000 1.039 496 V HN 0.897 nan 8.190 nan 0.000 0.430 497 M N 2.708 122.254 119.600 -0.090 0.000 2.228 497 M HA 0.787 5.268 4.480 0.001 0.000 0.326 497 M C -0.078 176.129 176.300 -0.154 0.000 1.122 497 M CA 0.381 55.580 55.300 -0.167 0.000 1.161 497 M CB 1.308 33.767 32.600 -0.235 0.000 1.437 497 M HN 1.425 nan 8.290 nan 0.000 0.465 498 A N 2.488 125.204 122.820 -0.174 0.000 2.586 498 A HA 0.604 4.925 4.320 0.001 0.000 0.291 498 A C -1.791 175.727 177.584 -0.110 0.000 1.062 498 A CA -0.852 51.112 52.037 -0.121 0.000 0.666 498 A CB 1.474 20.413 19.000 -0.103 0.000 1.281 498 A HN 0.656 nan 8.150 nan 0.000 0.421 499 E N 0.359 120.524 120.200 -0.059 0.000 2.158 499 E HA 0.615 4.966 4.350 0.001 0.000 0.271 499 E C -0.649 175.960 176.600 0.016 0.000 0.911 499 E CA -0.349 56.030 56.400 -0.035 0.000 0.767 499 E CB 1.948 31.637 29.700 -0.019 0.000 1.120 499 E HN 0.959 nan 8.360 nan 0.000 0.405 500 A N 3.220 126.040 122.820 -0.001 0.000 2.285 500 A HA 0.453 4.774 4.320 0.001 0.000 0.310 500 A C -0.331 177.332 177.584 0.132 0.000 1.266 500 A CA -0.683 51.385 52.037 0.051 0.000 0.832 500 A CB 0.685 19.512 19.000 -0.288 0.000 1.163 500 A HN 0.333 nan 8.150 nan 0.000 0.499 501 V N 2.548 122.622 119.914 0.267 0.000 2.455 501 V HA 0.491 4.612 4.120 0.001 0.000 0.273 501 V C 1.472 177.724 176.094 0.265 0.000 1.045 501 V CA 1.226 63.643 62.300 0.195 0.000 0.976 501 V CB 0.491 32.393 31.823 0.132 0.000 0.993 501 V HN 1.852 nan 8.190 nan 0.000 0.475 502 G N 4.293 113.193 108.800 0.168 0.000 2.155 502 G HA2 -0.310 3.650 3.960 0.001 0.000 0.257 502 G HA3 -0.310 3.650 3.960 0.001 0.000 0.257 502 G C 0.838 175.876 174.900 0.231 0.000 0.983 502 G CA 0.572 45.771 45.100 0.165 0.000 0.676 502 G HN 0.771 nan 8.290 nan 0.000 0.528 503 I N 0.234 120.919 120.570 0.192 0.000 2.423 503 I HA -0.024 4.146 4.170 0.001 0.000 0.254 503 I C 1.142 177.279 176.117 0.034 0.000 1.151 503 I CA 1.533 62.853 61.300 0.035 0.000 1.421 503 I CB 0.122 37.919 38.000 -0.338 0.000 1.079 503 I HN 0.236 nan 8.210 nan 0.000 0.431 504 D N 0.961 121.380 120.400 0.031 0.000 2.479 504 D HA 0.214 4.854 4.640 0.001 0.000 0.218 504 D C 1.360 177.677 176.300 0.028 0.000 1.131 504 D CA 0.497 54.507 54.000 0.016 0.000 0.916 504 D CB 1.062 41.866 40.800 0.007 0.000 1.022 504 D HN 0.173 nan 8.370 nan 0.000 0.515 505 K N 3.005 123.420 120.400 0.024 0.000 2.148 505 K HA -0.264 4.057 4.320 0.001 0.000 0.213 505 K C 1.378 177.985 176.600 0.011 0.000 1.050 505 K CA 2.234 58.533 56.287 0.019 0.000 0.932 505 K CB -0.957 31.541 32.500 -0.004 0.000 0.717 505 K HN 0.605 nan 8.250 nan 0.000 0.462 506 D N -0.207 120.195 120.400 0.004 0.000 2.348 506 D HA -0.033 4.607 4.640 0.001 0.000 0.216 506 D C 0.102 176.407 176.300 0.007 0.000 0.970 506 D CA 0.774 54.775 54.000 0.002 0.000 0.889 506 D CB 0.320 41.118 40.800 -0.004 0.000 0.912 506 D HN 0.373 nan 8.370 nan 0.000 0.524 507 K N 0.285 120.694 120.400 0.014 0.000 3.084 507 K HA 0.224 4.544 4.320 0.001 0.000 0.172 507 K C -2.052 174.565 176.600 0.029 0.000 1.078 507 K CA -1.664 54.633 56.287 0.018 0.000 0.875 507 K CB 1.551 34.060 32.500 0.015 0.000 1.064 507 K HN -0.135 nan 8.250 nan 0.000 0.597 508 P HA -0.265 nan 4.420 nan 0.000 0.219 508 P C 1.117 178.442 177.300 0.041 0.000 1.151 508 P CA 1.994 65.117 63.100 0.037 0.000 0.850 508 P CB 0.380 32.093 31.700 0.022 0.000 0.784 509 K N -2.027 118.391 120.400 0.031 0.000 2.355 509 K HA 0.355 4.675 4.320 0.001 0.000 0.198 509 K C 0.966 177.586 176.600 0.033 0.000 1.039 509 K CA 0.860 57.165 56.287 0.030 0.000 1.075 509 K CB -0.977 31.535 32.500 0.020 0.000 0.870 509 K HN 0.312 nan 8.250 nan 0.000 0.540 510 E N 0.734 120.955 120.200 0.034 0.000 2.299 510 E HA 0.595 4.946 4.350 0.001 0.000 0.272 510 E C 0.206 176.828 176.600 0.037 0.000 1.043 510 E CA -0.143 56.274 56.400 0.029 0.000 0.895 510 E CB 0.343 30.056 29.700 0.022 0.000 1.011 510 E HN 0.875 nan 8.360 nan 0.000 0.432 511 A N 2.136 124.974 122.820 0.031 0.000 2.363 511 A HA 0.604 4.924 4.320 0.001 0.000 0.270 511 A C -0.114 177.477 177.584 0.012 0.000 1.121 511 A CA -0.318 51.737 52.037 0.030 0.000 0.800 511 A CB 0.761 19.775 19.000 0.023 0.000 1.052 511 A HN 0.862 nan 8.150 nan 0.000 0.493 512 V N 2.121 122.035 119.914 -0.000 0.000 2.588 512 V HA 0.351 4.472 4.120 0.001 0.000 0.304 512 V C 0.274 176.345 176.094 -0.038 0.000 1.042 512 V CA -0.585 61.706 62.300 -0.015 0.000 0.877 512 V CB 1.987 33.797 31.823 -0.021 0.000 0.996 512 V HN 0.934 nan 8.190 nan 0.000 0.425 513 T N 5.000 119.531 114.554 -0.038 0.000 2.834 513 T HA 0.487 4.837 4.350 0.001 0.000 0.298 513 T C -0.001 174.657 174.700 -0.070 0.000 0.966 513 T CA -0.011 62.027 62.100 -0.104 0.000 1.141 513 T CB 0.789 69.575 68.868 -0.136 0.000 0.905 513 T HN 0.829 nan 8.240 nan 0.000 0.535 514 V N 0.093 119.935 119.914 -0.121 0.000 3.156 514 V HA 1.033 5.154 4.120 0.001 0.000 0.310 514 V C -0.760 175.305 176.094 -0.049 0.000 1.234 514 V CA -1.582 60.697 62.300 -0.034 0.000 1.065 514 V CB 1.644 33.426 31.823 -0.068 0.000 1.088 514 V HN 0.944 nan 8.190 nan 0.000 0.451 515 A N 0.402 123.245 122.820 0.038 0.000 2.340 515 A HA 0.924 5.244 4.320 0.001 0.000 0.331 515 A C -0.874 176.700 177.584 -0.016 0.000 1.140 515 A CA -0.718 51.343 52.037 0.041 0.000 0.801 515 A CB 1.735 20.814 19.000 0.132 0.000 1.234 515 A HN 1.527 nan 8.150 nan 0.000 0.469 516 V N 2.224 122.108 119.914 -0.050 0.000 2.525 516 V HA 0.407 4.527 4.120 0.001 0.000 0.299 516 V C -0.137 175.911 176.094 -0.075 0.000 1.034 516 V CA -0.675 61.575 62.300 -0.084 0.000 0.863 516 V CB 1.670 33.381 31.823 -0.187 0.000 0.999 516 V HN 0.944 nan 8.190 nan 0.000 0.423 517 K N 6.401 126.782 120.400 -0.031 0.000 2.159 517 K HA 0.876 5.197 4.320 0.001 0.000 0.266 517 K C -0.608 176.002 176.600 0.017 0.000 0.975 517 K CA -0.539 55.742 56.287 -0.010 0.000 0.865 517 K CB 1.312 33.819 32.500 0.012 0.000 1.087 517 K HN 0.852 nan 8.250 nan 0.000 0.446 518 M N 2.243 121.856 119.600 0.022 0.000 2.683 518 M HA 0.388 4.868 4.480 0.001 0.000 0.274 518 M C -1.403 174.939 176.300 0.070 0.000 1.272 518 M CA -1.136 54.222 55.300 0.096 0.000 0.833 518 M CB 1.123 33.796 32.600 0.121 0.000 1.708 518 M HN 0.319 nan 8.290 nan 0.000 0.463 519 L N 1.847 123.123 121.223 0.089 0.000 2.467 519 L HA 0.345 4.686 4.340 0.001 0.000 0.270 519 L C 0.236 177.136 176.870 0.049 0.000 1.205 519 L CA -0.216 54.657 54.840 0.056 0.000 0.828 519 L CB 0.428 42.518 42.059 0.051 0.000 1.101 519 L HN 0.695 nan 8.230 nan 0.000 0.479 520 K N 0.659 121.079 120.400 0.032 0.000 2.090 520 K HA 0.048 4.369 4.320 0.001 0.000 0.250 520 K C 0.363 176.980 176.600 0.027 0.000 1.004 520 K CA -0.546 55.757 56.287 0.026 0.000 0.919 520 K CB 0.744 33.255 32.500 0.017 0.000 1.045 520 K HN 0.445 nan 8.250 nan 0.000 0.471 521 D N 0.899 121.314 120.400 0.025 0.000 2.264 521 D HA -0.139 4.501 4.640 0.001 0.000 0.208 521 D C 0.455 176.766 176.300 0.018 0.000 0.966 521 D CA 1.175 55.188 54.000 0.023 0.000 0.864 521 D CB 0.156 40.968 40.800 0.021 0.000 0.933 521 D HN 0.540 nan 8.370 nan 0.000 0.499 522 D N -0.684 119.726 120.400 0.016 0.000 2.463 522 D HA 0.210 4.850 4.640 0.001 0.000 0.224 522 D C 0.131 176.438 176.300 0.012 0.000 1.174 522 D CA -0.407 53.601 54.000 0.012 0.000 0.829 522 D CB -0.500 40.307 40.800 0.011 0.000 0.993 522 D HN 0.096 nan 8.370 nan 0.000 0.497 523 A N 0.690 123.519 122.820 0.014 0.000 2.466 523 A HA 0.468 4.788 4.320 0.001 0.000 0.238 523 A C 0.953 178.543 177.584 0.010 0.000 1.074 523 A CA 0.172 52.216 52.037 0.013 0.000 0.774 523 A CB 0.030 19.041 19.000 0.017 0.000 1.015 523 A HN 0.409 nan 8.150 nan 0.000 0.498 524 T N -1.465 113.094 114.554 0.007 0.000 2.923 524 T HA 0.398 4.749 4.350 0.001 0.000 0.281 524 T C 0.928 175.631 174.700 0.004 0.000 0.995 524 T CA 0.226 62.329 62.100 0.005 0.000 0.985 524 T CB 1.133 70.004 68.868 0.004 0.000 1.114 524 T HN 0.747 nan 8.240 nan 0.000 0.548 525 E N -0.007 120.195 120.200 0.003 0.000 2.110 525 E HA -0.220 4.130 4.350 0.001 0.000 0.193 525 E C 1.899 178.498 176.600 -0.000 0.000 0.988 525 E CA 1.368 57.768 56.400 0.001 0.000 0.804 525 E CB -0.102 29.599 29.700 0.001 0.000 0.745 525 E HN 0.831 nan 8.360 nan 0.000 0.458 526 E N 0.036 120.235 120.200 -0.001 0.000 2.110 526 E HA -0.213 4.137 4.350 0.001 0.000 0.193 526 E C 1.465 178.063 176.600 -0.004 0.000 0.988 526 E CA 1.322 57.720 56.400 -0.004 0.000 0.804 526 E CB 0.053 29.751 29.700 -0.004 0.000 0.745 526 E HN 0.314 nan 8.360 nan 0.000 0.458 527 D N 0.597 120.996 120.400 -0.001 0.000 2.123 527 D HA -0.179 4.461 4.640 0.001 0.000 0.196 527 D C 2.003 178.304 176.300 0.002 0.000 0.992 527 D CA 0.698 54.698 54.000 0.000 0.000 0.833 527 D CB -0.237 40.567 40.800 0.005 0.000 0.954 527 D HN 0.202 nan 8.370 nan 0.000 0.455 528 L N 1.241 122.466 121.223 0.003 0.000 1.994 528 L HA -0.178 4.162 4.340 0.001 0.000 0.208 528 L C 2.378 179.246 176.870 -0.003 0.000 1.071 528 L CA 2.143 56.985 54.840 0.004 0.000 0.745 528 L CB -0.990 41.071 42.059 0.003 0.000 0.892 528 L HN 0.044 nan 8.230 nan 0.000 0.431 529 S N -1.460 114.237 115.700 -0.006 0.000 2.383 529 S HA -0.204 4.267 4.470 0.001 0.000 0.229 529 S C 1.730 176.321 174.600 -0.015 0.000 1.030 529 S CA 1.253 59.446 58.200 -0.011 0.000 1.002 529 S CB -0.858 62.336 63.200 -0.011 0.000 0.829 529 S HN 0.533 nan 8.310 nan 0.000 0.467 530 D N 1.419 121.811 120.400 -0.014 0.000 2.117 530 D HA 0.003 4.643 4.640 0.001 0.000 0.198 530 D C 1.894 178.184 176.300 -0.016 0.000 0.982 530 D CA 0.807 54.796 54.000 -0.019 0.000 0.828 530 D CB -0.540 40.249 40.800 -0.019 0.000 0.967 530 D HN 0.337 nan 8.370 nan 0.000 0.464 531 L N 0.686 121.904 121.223 -0.008 0.000 2.046 531 L HA -0.137 4.204 4.340 0.001 0.000 0.208 531 L C 2.267 179.128 176.870 -0.015 0.000 1.077 531 L CA 1.271 56.109 54.840 -0.004 0.000 0.747 531 L CB -0.470 41.596 42.059 0.011 0.000 0.896 531 L HN -0.124 nan 8.230 nan 0.000 0.432 532 V N -1.318 118.586 119.914 -0.018 0.000 2.343 532 V HA -0.275 3.845 4.120 0.001 0.000 0.247 532 V C 2.743 178.811 176.094 -0.044 0.000 1.051 532 V CA 1.814 64.096 62.300 -0.029 0.000 1.036 532 V CB -0.744 31.065 31.823 -0.023 0.000 0.654 532 V HN 0.635 nan 8.190 nan 0.000 0.451 533 S N -0.607 115.072 115.700 -0.036 0.000 2.368 533 S HA -0.287 4.183 4.470 0.001 0.000 0.225 533 S C 2.094 176.666 174.600 -0.047 0.000 1.030 533 S CA 2.128 60.304 58.200 -0.040 0.000 0.999 533 S CB -0.302 62.878 63.200 -0.033 0.000 0.844 533 S HN 0.720 nan 8.310 nan 0.000 0.459 534 E N 0.140 120.320 120.200 -0.034 0.000 2.085 534 E HA -0.213 4.138 4.350 0.001 0.000 0.194 534 E C 2.165 178.719 176.600 -0.077 0.000 0.994 534 E CA 1.488 57.879 56.400 -0.016 0.000 0.801 534 E CB -0.293 29.412 29.700 0.008 0.000 0.743 534 E HN 0.710 nan 8.360 nan 0.000 0.453 535 M N 0.415 119.956 119.600 -0.098 0.000 2.099 535 M HA -0.164 4.317 4.480 0.001 0.000 0.262 535 M C 1.738 177.893 176.300 -0.240 0.000 1.067 535 M CA 1.543 56.740 55.300 -0.171 0.000 1.124 535 M CB 0.056 32.572 32.600 -0.140 0.000 1.353 535 M HN -0.014 nan 8.290 nan 0.000 0.410 536 E N 0.296 120.392 120.200 -0.174 0.000 2.106 536 E HA -0.173 4.177 4.350 0.001 0.000 0.192 536 E C 2.053 178.549 176.600 -0.174 0.000 0.984 536 E CA 1.211 57.508 56.400 -0.172 0.000 0.806 536 E CB -0.394 29.245 29.700 -0.102 0.000 0.750 536 E HN 0.547 nan 8.360 nan 0.000 0.458 537 M N 0.003 119.512 119.600 -0.151 0.000 2.117 537 M HA -0.068 4.412 4.480 0.001 0.000 0.262 537 M C 2.307 178.443 176.300 -0.273 0.000 1.065 537 M CA 1.266 56.473 55.300 -0.156 0.000 1.114 537 M CB -0.721 31.822 32.600 -0.095 0.000 1.361 537 M HN 0.131 nan 8.290 nan 0.000 0.408 538 M N -0.800 118.580 119.600 -0.365 0.000 2.358 538 M HA -0.221 4.259 4.480 0.001 0.000 0.264 538 M C 1.870 177.947 176.300 -0.371 0.000 1.064 538 M CA 1.365 56.392 55.300 -0.454 0.000 1.093 538 M CB -0.373 31.973 32.600 -0.423 0.000 1.401 538 M HN 0.201 nan 8.290 nan 0.000 0.440 539 K N 0.081 120.249 120.400 -0.387 0.000 2.116 539 K HA 0.009 4.330 4.320 0.001 0.000 0.203 539 K C 2.251 178.821 176.600 -0.050 0.000 1.052 539 K CA 1.586 57.665 56.287 -0.346 0.000 0.952 539 K CB -0.179 32.062 32.500 -0.431 0.000 0.729 539 K HN 0.395 nan 8.250 nan 0.000 0.446 540 M N 0.587 120.142 119.600 -0.074 0.000 2.447 540 M HA 0.056 4.536 4.480 0.001 0.000 0.264 540 M C 1.955 178.254 176.300 -0.001 0.000 1.095 540 M CA 1.289 56.581 55.300 -0.012 0.000 1.125 540 M CB -0.762 31.821 32.600 -0.027 0.000 1.389 540 M HN 0.004 nan 8.290 nan 0.000 0.459 541 I N 0.830 121.375 120.570 -0.040 0.000 2.252 541 I HA 0.223 4.394 4.170 0.001 0.000 0.245 541 I C 1.514 177.725 176.117 0.157 0.000 1.102 541 I CA 1.599 62.904 61.300 0.008 0.000 1.385 541 I CB -1.498 36.446 38.000 -0.092 0.000 1.064 541 I HN 0.615 nan 8.210 nan 0.000 0.414 542 G N -0.174 108.714 108.800 0.147 0.000 2.699 542 G HA2 -0.006 3.955 3.960 0.001 0.000 0.686 542 G HA3 -0.006 3.955 3.960 0.001 0.000 0.686 542 G C -0.171 174.832 174.900 0.171 0.000 1.301 542 G CA -0.232 44.993 45.100 0.208 0.000 0.816 542 G HN 0.533 nan 8.290 nan 0.000 0.595 543 K N 0.911 121.370 120.400 0.098 0.000 2.218 543 K HA 0.733 5.053 4.320 0.001 0.000 0.276 543 K C 0.144 176.658 176.600 -0.143 0.000 1.022 543 K CA 0.447 56.737 56.287 0.005 0.000 0.946 543 K CB 1.131 33.632 32.500 0.002 0.000 1.000 543 K HN 1.676 nan 8.250 nan 0.000 0.468 544 H N 0.666 119.570 119.070 -0.278 0.000 3.046 544 H HA 0.262 4.818 4.556 0.001 0.000 0.363 544 H C 0.604 175.800 175.328 -0.220 0.000 1.203 544 H CA -0.453 55.340 56.048 -0.425 0.000 1.169 544 H CB 2.063 31.329 29.762 -0.827 0.000 1.851 544 H HN 0.728 nan 8.280 nan 0.000 0.546 545 K N 2.681 122.633 120.400 -0.747 0.000 2.089 545 K HA -0.179 4.141 4.320 0.001 0.000 0.210 545 K C -0.138 176.442 176.600 -0.033 0.000 1.048 545 K CA 2.198 58.280 56.287 -0.341 0.000 0.926 545 K CB 0.018 32.274 32.500 -0.407 0.000 0.714 545 K HN 0.535 nan 8.250 nan 0.000 0.448 546 N N 0.182 119.044 118.700 0.270 0.000 2.453 546 N HA 0.268 5.009 4.740 0.001 0.000 0.270 546 N C -1.146 174.449 175.510 0.142 0.000 1.195 546 N CA -0.091 53.060 53.050 0.169 0.000 0.902 546 N CB 0.714 39.275 38.487 0.124 0.000 1.186 546 N HN 0.071 nan 8.380 nan 0.000 0.510 547 I N 0.469 121.131 120.570 0.153 0.000 2.569 547 I HA 0.267 4.438 4.170 0.001 0.000 0.290 547 I C -0.457 175.734 176.117 0.123 0.000 1.088 547 I CA -1.027 60.376 61.300 0.171 0.000 1.047 547 I CB 2.057 40.172 38.000 0.192 0.000 1.237 547 I HN 0.007 nan 8.210 nan 0.000 0.421 548 I N 5.890 126.552 120.570 0.153 0.000 2.845 548 I HA -0.041 4.129 4.170 0.001 0.000 0.296 548 I C 0.080 176.234 176.117 0.061 0.000 1.216 548 I CA 0.625 61.983 61.300 0.096 0.000 1.438 548 I CB 0.065 38.139 38.000 0.122 0.000 1.342 548 I HN 0.592 nan 8.210 nan 0.000 0.577 549 N N 6.568 125.290 118.700 0.036 0.000 2.479 549 N HA 0.195 4.936 4.740 0.001 0.000 0.285 549 N C -0.530 174.999 175.510 0.031 0.000 1.075 549 N CA -0.559 52.510 53.050 0.032 0.000 0.967 549 N CB 1.603 40.114 38.487 0.039 0.000 1.137 549 N HN 0.408 nan 8.380 nan 0.000 0.472 550 L N 2.773 124.009 121.223 0.021 0.000 2.331 550 L HA 0.252 4.592 4.340 0.001 0.000 0.278 550 L C 0.528 177.503 176.870 0.175 0.000 1.106 550 L CA 0.321 55.159 54.840 -0.003 0.000 0.824 550 L CB 0.449 42.371 42.059 -0.228 0.000 1.142 550 L HN 0.566 nan 8.230 nan 0.000 0.443 551 L N 4.391 125.696 121.223 0.136 0.000 2.537 551 L HA 0.557 4.897 4.340 0.001 0.000 0.224 551 L C 0.944 177.948 176.870 0.223 0.000 1.065 551 L CA 0.411 55.341 54.840 0.150 0.000 0.860 551 L CB 0.089 42.148 42.059 -0.000 0.000 1.086 551 L HN 0.858 nan 8.230 nan 0.000 0.482 552 G N -0.449 108.480 108.800 0.214 0.000 2.321 552 G HA2 0.604 4.564 3.960 0.001 0.000 0.296 552 G HA3 0.604 4.564 3.960 0.001 0.000 0.296 552 G C -2.187 172.830 174.900 0.195 0.000 1.287 552 G CA 0.091 45.367 45.100 0.295 0.000 0.846 552 G HN 0.109 nan 8.290 nan 0.000 0.508 553 A N -1.638 121.333 122.820 0.251 0.000 2.577 553 A HA 0.593 4.914 4.320 0.001 0.000 0.297 553 A C -0.947 176.766 177.584 0.215 0.000 1.060 553 A CA -0.200 51.954 52.037 0.195 0.000 0.697 553 A CB 0.884 19.945 19.000 0.102 0.000 1.281 553 A HN 1.724 nan 8.150 nan 0.000 0.402 554 C N 2.644 122.060 119.300 0.194 0.000 2.203 554 C HA 0.575 5.036 4.460 0.001 0.000 0.325 554 C C 1.625 176.618 174.990 0.005 0.000 1.156 554 C CA 0.335 59.414 59.018 0.101 0.000 1.597 554 C CB -0.685 27.099 27.740 0.073 0.000 2.148 554 C HN 0.956 nan 8.230 nan 0.000 0.472 555 T N -1.344 113.218 114.554 0.013 0.000 3.040 555 T HA 0.148 4.498 4.350 0.001 0.000 0.266 555 T C 0.271 174.955 174.700 -0.028 0.000 1.005 555 T CA 0.163 62.257 62.100 -0.010 0.000 0.906 555 T CB 0.173 69.050 68.868 0.015 0.000 1.082 555 T HN 0.555 nan 8.240 nan 0.000 0.531 556 Q N 1.766 121.547 119.800 -0.032 0.000 2.309 556 Q HA 0.333 4.673 4.340 0.001 0.000 0.264 556 Q C -0.597 175.370 176.000 -0.056 0.000 1.008 556 Q CA -0.353 55.430 55.803 -0.034 0.000 0.853 556 Q CB 1.378 30.106 28.738 -0.017 0.000 1.314 556 Q HN 0.359 nan 8.270 nan 0.000 0.448 557 D N 1.306 121.677 120.400 -0.049 0.000 2.740 557 D HA -0.164 4.477 4.640 0.001 0.000 0.231 557 D C 0.264 176.518 176.300 -0.077 0.000 1.194 557 D CA 1.623 55.593 54.000 -0.052 0.000 0.673 557 D CB -0.924 39.852 40.800 -0.041 0.000 0.995 557 D HN 0.823 nan 8.370 nan 0.000 0.411 558 G N -0.125 108.616 108.800 -0.099 0.000 2.337 558 G HA2 0.357 4.318 3.960 0.001 0.000 0.298 558 G HA3 0.357 4.318 3.960 0.001 0.000 0.298 558 G C -2.983 171.801 174.900 -0.193 0.000 1.335 558 G CA -0.844 44.168 45.100 -0.148 0.000 0.875 558 G HN 0.055 nan 8.290 nan 0.000 0.579 559 P HA 0.379 nan 4.420 nan 0.000 0.269 559 P C -0.274 176.826 177.300 -0.333 0.000 1.215 559 P CA -0.376 62.596 63.100 -0.212 0.000 0.780 559 P CB 1.233 32.870 31.700 -0.106 0.000 0.898 560 L N 3.723 124.885 121.223 -0.101 0.000 2.410 560 L HA 0.185 4.525 4.340 0.001 0.000 0.273 560 L C -0.949 176.039 176.870 0.197 0.000 1.144 560 L CA 0.156 54.984 54.840 -0.021 0.000 0.863 560 L CB -0.861 41.213 42.059 0.024 0.000 1.140 560 L HN 0.180 nan 8.230 nan 0.000 0.463 561 Y N 4.673 124.991 120.300 0.030 0.000 2.331 561 Y HA 0.470 5.021 4.550 0.001 0.000 0.334 561 Y C -0.332 175.584 175.900 0.027 0.000 0.960 561 Y CA -1.348 56.772 58.100 0.034 0.000 1.130 561 Y CB 1.869 40.364 38.460 0.057 0.000 1.164 561 Y HN 0.244 nan 8.280 nan 0.000 0.458 562 V N 6.118 126.126 119.914 0.156 0.000 2.311 562 V HA 0.364 4.484 4.120 0.001 0.000 0.275 562 V C 0.126 176.242 176.094 0.038 0.000 1.022 562 V CA -0.677 61.662 62.300 0.065 0.000 0.830 562 V CB 0.755 32.589 31.823 0.020 0.000 1.012 562 V HN 0.540 nan 8.190 nan 0.000 0.452 563 I N 6.500 127.091 120.570 0.035 0.000 2.312 563 I HA 0.472 4.642 4.170 0.001 0.000 0.291 563 I C 0.033 176.144 176.117 -0.011 0.000 1.031 563 I CA -0.304 60.991 61.300 -0.009 0.000 1.293 563 I CB 1.301 39.265 38.000 -0.059 0.000 1.403 563 I HN 0.527 nan 8.210 nan 0.000 0.484 564 V N 2.513 122.425 119.914 -0.003 0.000 3.001 564 V HA 0.499 4.619 4.120 0.001 0.000 0.314 564 V C -0.146 175.969 176.094 0.034 0.000 1.099 564 V CA -0.972 61.337 62.300 0.015 0.000 0.989 564 V CB 1.827 33.664 31.823 0.025 0.000 1.040 564 V HN 0.857 nan 8.190 nan 0.000 0.434 565 E N 2.180 122.404 120.200 0.040 0.000 2.502 565 E HA -0.050 4.301 4.350 0.001 0.000 0.261 565 E C -1.334 175.323 176.600 0.096 0.000 0.974 565 E CA -0.177 56.256 56.400 0.055 0.000 0.936 565 E CB 0.377 30.096 29.700 0.032 0.000 0.926 565 E HN 0.833 nan 8.360 nan 0.000 0.459 566 Y N 3.465 123.752 120.300 -0.021 0.000 2.336 566 Y HA 0.398 4.948 4.550 0.001 0.000 0.335 566 Y C -0.585 175.306 175.900 -0.016 0.000 1.046 566 Y CA -0.685 57.404 58.100 -0.019 0.000 1.198 566 Y CB 0.966 39.413 38.460 -0.022 0.000 1.182 566 Y HN 0.536 nan 8.280 nan 0.000 0.502 567 A N 4.606 127.076 122.820 -0.583 0.000 2.273 567 A HA 0.386 4.707 4.320 0.001 0.000 0.320 567 A C 0.926 177.994 177.584 -0.861 0.000 1.358 567 A CA -0.008 51.712 52.037 -0.528 0.000 0.910 567 A CB -0.146 18.690 19.000 -0.274 0.000 1.159 567 A HN 0.973 nan 8.150 nan 0.000 0.526 568 S N 2.468 117.697 115.700 -0.785 0.000 2.419 568 S HA -0.118 4.353 4.470 0.001 0.000 0.233 568 S C 1.188 175.665 174.600 -0.206 0.000 1.016 568 S CA 1.112 58.999 58.200 -0.522 0.000 0.974 568 S CB -0.121 62.986 63.200 -0.156 0.000 0.786 568 S HN 0.596 nan 8.310 nan 0.000 0.492 569 K N 1.692 121.994 120.400 -0.164 0.000 2.444 569 K HA 0.308 4.628 4.320 0.001 0.000 0.193 569 K C 1.398 177.993 176.600 -0.009 0.000 1.024 569 K CA 0.581 56.852 56.287 -0.026 0.000 1.077 569 K CB -0.474 32.030 32.500 0.006 0.000 0.833 569 K HN 0.565 nan 8.250 nan 0.000 0.517 570 G N 2.595 111.341 108.800 -0.090 0.000 2.693 570 G HA2 -0.307 3.654 3.960 0.001 0.000 0.226 570 G HA3 -0.307 3.654 3.960 0.001 0.000 0.226 570 G C -0.445 174.425 174.900 -0.049 0.000 1.354 570 G CA -0.231 44.843 45.100 -0.043 0.000 0.873 570 G HN 0.495 nan 8.290 nan 0.000 0.562 571 N N -0.395 118.296 118.700 -0.014 0.000 2.503 571 N HA 0.433 5.173 4.740 0.001 0.000 0.267 571 N C 1.352 176.867 175.510 0.007 0.000 1.214 571 N CA 0.051 53.087 53.050 -0.023 0.000 0.959 571 N CB 1.119 39.598 38.487 -0.014 0.000 1.142 571 N HN 1.050 nan 8.380 nan 0.000 0.455 572 L N 1.122 122.328 121.223 -0.029 0.000 2.081 572 L HA -0.121 4.220 4.340 0.001 0.000 0.212 572 L C 2.426 179.354 176.870 0.098 0.000 1.080 572 L CA 1.766 56.608 54.840 0.003 0.000 0.754 572 L CB -0.739 41.291 42.059 -0.048 0.000 0.893 572 L HN 0.838 nan 8.230 nan 0.000 0.433 573 R N -0.478 120.062 120.500 0.067 0.000 2.073 573 R HA -0.180 4.161 4.340 0.001 0.000 0.234 573 R C 2.148 178.497 176.300 0.082 0.000 1.134 573 R CA 1.941 58.090 56.100 0.082 0.000 0.952 573 R CB -0.235 30.113 30.300 0.081 0.000 0.850 573 R HN 0.552 nan 8.270 nan 0.000 0.433 574 E N -0.694 119.553 120.200 0.079 0.000 2.077 574 E HA -0.250 4.101 4.350 0.001 0.000 0.193 574 E C 1.790 178.440 176.600 0.083 0.000 0.989 574 E CA 1.381 57.821 56.400 0.067 0.000 0.800 574 E CB -0.324 29.412 29.700 0.059 0.000 0.746 574 E HN 0.405 nan 8.360 nan 0.000 0.452 575 Y N 1.701 121.987 120.300 -0.024 0.000 2.114 575 Y HA -0.267 4.283 4.550 0.001 0.000 0.282 575 Y C 1.959 177.837 175.900 -0.037 0.000 1.165 575 Y CA 1.630 59.710 58.100 -0.033 0.000 1.148 575 Y CB -0.196 38.238 38.460 -0.043 0.000 0.972 575 Y HN -0.060 nan 8.280 nan 0.000 0.504 576 L N -0.430 120.833 121.223 0.068 0.000 2.056 576 L HA -0.187 4.154 4.340 0.001 0.000 0.207 576 L C 2.665 179.483 176.870 -0.086 0.000 1.078 576 L CA 1.413 56.224 54.840 -0.048 0.000 0.749 576 L CB -0.552 41.519 42.059 0.019 0.000 0.901 576 L HN 0.110 nan 8.230 nan 0.000 0.433 577 R N 0.115 120.593 120.500 -0.036 0.000 2.083 577 R HA -0.156 4.185 4.340 0.001 0.000 0.237 577 R C 2.318 178.581 176.300 -0.061 0.000 1.137 577 R CA 1.475 57.554 56.100 -0.035 0.000 0.951 577 R CB -0.513 29.786 30.300 -0.002 0.000 0.851 577 R HN 0.350 nan 8.270 nan 0.000 0.434 578 A N 0.736 123.509 122.820 -0.078 0.000 2.172 578 A HA -0.096 4.225 4.320 0.001 0.000 0.216 578 A C 1.543 179.048 177.584 -0.131 0.000 1.154 578 A CA 0.961 52.944 52.037 -0.090 0.000 0.701 578 A CB -0.106 18.843 19.000 -0.084 0.000 0.789 578 A HN 0.210 nan 8.150 nan 0.000 0.465 579 R N -0.663 119.728 120.500 -0.182 0.000 2.507 579 R HA 0.192 4.533 4.340 0.001 0.000 0.298 579 R C -0.072 176.151 176.300 -0.129 0.000 0.999 579 R CA -0.290 55.696 56.100 -0.191 0.000 1.082 579 R CB 0.308 30.419 30.300 -0.315 0.000 1.246 579 R HN 0.332 nan 8.270 nan 0.000 0.553 580 R N 1.477 121.919 120.500 -0.097 0.000 2.594 580 R HA 0.144 4.485 4.340 0.001 0.000 0.272 580 R C -2.267 173.999 176.300 -0.057 0.000 1.074 580 R CA -1.641 54.416 56.100 -0.071 0.000 1.105 580 R CB 0.211 30.477 30.300 -0.056 0.000 1.008 580 R HN -0.128 nan 8.270 nan 0.000 0.472 581 P HA -0.020 nan 4.420 nan 0.000 0.264 581 P C -1.920 175.361 177.300 -0.032 0.000 1.183 581 P CA -0.707 62.371 63.100 -0.037 0.000 0.763 581 P CB 0.292 31.974 31.700 -0.030 0.000 0.807 582 P HA -0.179 nan 4.420 nan 0.000 0.218 582 P C 0.952 178.240 177.300 -0.020 0.000 1.147 582 P CA 1.495 64.581 63.100 -0.024 0.000 0.827 582 P CB -0.311 31.377 31.700 -0.021 0.000 0.778 596 E N 1.291 121.441 120.200 -0.083 0.000 2.052 596 E HA 0.259 4.610 4.350 0.001 0.000 0.283 596 E C 0.170 176.713 176.600 -0.096 0.000 1.071 596 E CA -0.245 56.112 56.400 -0.072 0.000 0.851 596 E CB 0.119 29.786 29.700 -0.056 0.000 1.066 596 E HN 0.253 nan 8.360 nan 0.000 0.396 597 Q N 1.098 120.854 119.800 -0.074 0.000 2.414 597 Q HA 0.095 4.436 4.340 0.001 0.000 0.288 597 Q C 0.236 176.195 176.000 -0.069 0.000 1.086 597 Q CA 0.094 55.852 55.803 -0.074 0.000 0.943 597 Q CB 0.425 29.135 28.738 -0.046 0.000 1.282 597 Q HN 0.585 nan 8.270 nan 0.000 0.438 598 M N 2.011 121.565 119.600 -0.076 0.000 2.180 598 M HA 0.128 4.608 4.480 0.001 0.000 0.358 598 M C 0.333 176.623 176.300 -0.017 0.000 1.233 598 M CA 0.005 55.270 55.300 -0.057 0.000 1.114 598 M CB 0.587 33.137 32.600 -0.083 0.000 1.594 598 M HN 0.698 nan 8.290 nan 0.000 0.467 599 T N -0.729 113.827 114.554 0.004 0.000 2.874 599 T HA 0.265 4.615 4.350 0.001 0.000 0.281 599 T C 0.961 175.712 174.700 0.085 0.000 0.994 599 T CA -0.610 61.523 62.100 0.054 0.000 1.015 599 T CB 0.847 69.748 68.868 0.055 0.000 1.028 599 T HN 0.516 nan 8.240 nan 0.000 0.523 600 F N 1.184 121.143 119.950 0.014 0.000 2.161 600 F HA 0.010 4.537 4.527 0.001 0.000 0.300 600 F C 2.386 178.224 175.800 0.063 0.000 1.089 600 F CA 1.742 59.776 58.000 0.057 0.000 1.282 600 F CB -0.314 38.731 39.000 0.076 0.000 1.010 600 F HN 0.722 nan 8.300 nan 0.000 0.485 601 K N 0.133 120.519 120.400 -0.024 0.000 2.097 601 K HA -0.180 4.141 4.320 0.001 0.000 0.206 601 K C 1.764 178.287 176.600 -0.129 0.000 1.049 601 K CA 1.770 57.989 56.287 -0.114 0.000 0.933 601 K CB -0.315 32.190 32.500 0.008 0.000 0.717 601 K HN 0.243 nan 8.250 nan 0.000 0.442 602 D N 1.029 121.382 120.400 -0.078 0.000 2.117 602 D HA -0.175 4.465 4.640 0.001 0.000 0.197 602 D C 2.020 178.246 176.300 -0.125 0.000 0.987 602 D CA 1.065 55.028 54.000 -0.062 0.000 0.829 602 D CB -0.112 40.675 40.800 -0.022 0.000 0.961 602 D HN 0.265 nan 8.370 nan 0.000 0.460 603 L N 0.506 121.588 121.223 -0.234 0.000 2.027 603 L HA -0.134 4.207 4.340 0.001 0.000 0.206 603 L C 2.643 179.309 176.870 -0.340 0.000 1.074 603 L CA 0.645 55.227 54.840 -0.430 0.000 0.745 603 L CB -0.502 41.106 42.059 -0.752 0.000 0.898 603 L HN -0.074 nan 8.230 nan 0.000 0.433 604 V N -0.952 118.797 119.914 -0.275 0.000 2.343 604 V HA -0.282 3.839 4.120 0.001 0.000 0.247 604 V C 2.713 178.812 176.094 0.007 0.000 1.051 604 V CA 2.005 64.250 62.300 -0.091 0.000 1.036 604 V CB -0.349 31.317 31.823 -0.263 0.000 0.654 604 V HN 0.442 nan 8.190 nan 0.000 0.451 605 S N -1.297 114.382 115.700 -0.034 0.000 2.382 605 S HA -0.252 4.218 4.470 0.001 0.000 0.228 605 S C 2.113 176.780 174.600 0.111 0.000 1.027 605 S CA 1.829 60.059 58.200 0.051 0.000 0.991 605 S CB -0.601 62.603 63.200 0.006 0.000 0.823 605 S HN 0.723 nan 8.310 nan 0.000 0.469 606 C N 1.108 120.422 119.300 0.023 0.000 2.453 606 C HA -0.034 4.426 4.460 0.001 0.000 0.277 606 C C 2.779 177.805 174.990 0.061 0.000 1.262 606 C CA 1.769 60.790 59.018 0.006 0.000 1.718 606 C CB -1.766 25.934 27.740 -0.067 0.000 2.031 606 C HN 0.675 nan 8.230 nan 0.000 0.480 607 T N -0.478 114.129 114.554 0.090 0.000 2.746 607 T HA -0.178 4.172 4.350 0.001 0.000 0.267 607 T C 1.478 176.373 174.700 0.325 0.000 1.039 607 T CA 1.988 64.212 62.100 0.206 0.000 1.142 607 T CB -0.646 68.388 68.868 0.276 0.000 0.866 607 T HN 0.762 nan 8.240 nan 0.000 0.444 608 Y N 2.039 122.427 120.300 0.147 0.000 2.114 608 Y HA -0.201 4.350 4.550 0.001 0.000 0.284 608 Y C 2.553 178.518 175.900 0.108 0.000 1.143 608 Y CA 1.440 59.613 58.100 0.122 0.000 1.135 608 Y CB -0.513 37.987 38.460 0.067 0.000 0.980 608 Y HN 0.214 nan 8.280 nan 0.000 0.499 609 Q N 0.057 119.860 119.800 0.005 0.000 2.061 609 Q HA -0.211 4.130 4.340 0.001 0.000 0.204 609 Q C 2.356 178.312 176.000 -0.073 0.000 0.984 609 Q CA 2.148 57.897 55.803 -0.090 0.000 0.846 609 Q CB -0.344 28.417 28.738 0.037 0.000 0.902 609 Q HN 0.534 nan 8.270 nan 0.000 0.421 610 L N 0.047 121.296 121.223 0.044 0.000 2.083 610 L HA -0.174 4.167 4.340 0.001 0.000 0.209 610 L C 2.500 179.434 176.870 0.106 0.000 1.083 610 L CA 0.870 55.781 54.840 0.117 0.000 0.752 610 L CB -0.561 41.626 42.059 0.214 0.000 0.899 610 L HN 0.218 nan 8.230 nan 0.000 0.433 611 A N -0.206 122.661 122.820 0.078 0.000 1.933 611 A HA -0.165 4.155 4.320 0.001 0.000 0.218 611 A C 2.383 179.789 177.584 -0.297 0.000 1.175 611 A CA 1.167 53.046 52.037 -0.263 0.000 0.628 611 A CB -0.343 18.546 19.000 -0.186 0.000 0.814 611 A HN 0.246 nan 8.150 nan 0.000 0.444 612 R N -0.625 119.695 120.500 -0.300 0.000 2.075 612 R HA -0.104 4.237 4.340 0.001 0.000 0.232 612 R C 2.396 178.530 176.300 -0.276 0.000 1.126 612 R CA 1.318 57.261 56.100 -0.262 0.000 0.963 612 R CB -1.309 28.829 30.300 -0.269 0.000 0.858 612 R HN 0.529 nan 8.270 nan 0.000 0.435 613 G N 1.074 109.721 108.800 -0.255 0.000 2.446 613 G HA2 -0.234 3.727 3.960 0.001 0.000 0.217 613 G HA3 -0.234 3.727 3.960 0.001 0.000 0.217 613 G C 1.429 176.140 174.900 -0.316 0.000 1.168 613 G CA 0.535 45.444 45.100 -0.318 0.000 0.771 613 G HN 0.107 nan 8.290 nan 0.000 0.551 614 M N 0.525 119.863 119.600 -0.436 0.000 2.229 614 M HA 0.046 4.527 4.480 0.001 0.000 0.264 614 M C 2.216 178.080 176.300 -0.727 0.000 1.063 614 M CA 0.927 55.755 55.300 -0.787 0.000 1.114 614 M CB -0.916 30.709 32.600 -1.626 0.000 1.387 614 M HN 0.511 nan 8.290 nan 0.000 0.420 615 E N -0.443 119.483 120.200 -0.456 0.000 2.077 615 E HA -0.254 4.097 4.350 0.001 0.000 0.193 615 E C 2.086 178.596 176.600 -0.148 0.000 0.989 615 E CA 1.279 57.573 56.400 -0.177 0.000 0.800 615 E CB -0.253 29.397 29.700 -0.083 0.000 0.746 615 E HN 0.509 nan 8.360 nan 0.000 0.452 616 Y N 0.462 120.582 120.300 -0.299 0.000 2.163 616 Y HA -0.214 4.337 4.550 0.001 0.000 0.288 616 Y C 2.049 177.843 175.900 -0.177 0.000 1.136 616 Y CA 1.253 59.203 58.100 -0.250 0.000 1.147 616 Y CB -0.257 37.915 38.460 -0.479 0.000 0.987 616 Y HN 0.109 nan 8.280 nan 0.000 0.509 617 L N 0.724 121.838 121.223 -0.182 0.000 2.013 617 L HA -0.236 4.105 4.340 0.001 0.000 0.212 617 L C 2.656 179.421 176.870 -0.175 0.000 1.073 617 L CA 2.117 56.878 54.840 -0.131 0.000 0.753 617 L CB -1.619 40.454 42.059 0.024 0.000 0.890 617 L HN 0.412 nan 8.230 nan 0.000 0.432 618 A N -1.243 121.447 122.820 -0.216 0.000 1.933 618 A HA -0.212 4.109 4.320 0.001 0.000 0.218 618 A C 2.437 179.785 177.584 -0.394 0.000 1.175 618 A CA 1.940 53.732 52.037 -0.408 0.000 0.628 618 A CB -0.919 17.854 19.000 -0.379 0.000 0.814 618 A HN 0.592 nan 8.150 nan 0.000 0.444 619 S N -1.081 114.434 115.700 -0.309 0.000 2.474 619 S HA -0.107 4.363 4.470 0.001 0.000 0.235 619 S C 1.281 175.732 174.600 -0.248 0.000 0.997 619 S CA 1.123 59.172 58.200 -0.250 0.000 0.949 619 S CB -0.186 62.877 63.200 -0.228 0.000 0.766 619 S HN 0.522 nan 8.310 nan 0.000 0.517 620 Q N 0.957 120.573 119.800 -0.307 0.000 2.222 620 Q HA 0.288 4.628 4.340 0.001 0.000 0.206 620 Q C -0.142 175.820 176.000 -0.063 0.000 0.877 620 Q CA 0.002 55.670 55.803 -0.224 0.000 0.958 620 Q CB -0.089 28.453 28.738 -0.327 0.000 1.075 620 Q HN 0.655 nan 8.270 nan 0.000 0.483 621 K N -0.672 119.731 120.400 0.005 0.000 3.088 621 K HA -0.201 4.120 4.320 0.001 0.000 0.273 621 K C -0.093 176.635 176.600 0.212 0.000 1.111 621 K CA 0.711 57.094 56.287 0.161 0.000 0.803 621 K CB -2.230 30.323 32.500 0.089 0.000 1.226 621 K HN 0.371 nan 8.250 nan 0.000 0.485 622 C N 1.361 120.791 119.300 0.217 0.000 2.329 622 C HA 0.677 5.138 4.460 0.001 0.000 0.329 622 C C 0.242 175.416 174.990 0.308 0.000 1.275 622 C CA -0.971 58.170 59.018 0.205 0.000 1.726 622 C CB 0.009 27.836 27.740 0.144 0.000 2.291 622 C HN 0.350 nan 8.230 nan 0.000 0.514 623 I N 5.015 125.722 120.570 0.228 0.000 2.378 623 I HA 0.350 4.521 4.170 0.001 0.000 0.291 623 I C 1.059 177.265 176.117 0.148 0.000 0.992 623 I CA -0.455 60.999 61.300 0.258 0.000 1.154 623 I CB 1.059 39.187 38.000 0.213 0.000 1.315 623 I HN 0.776 nan 8.210 nan 0.000 0.448 624 H N 6.687 125.819 119.070 0.104 0.000 2.372 624 H HA 0.025 4.582 4.556 0.001 0.000 0.301 624 H C 1.032 176.292 175.328 -0.113 0.000 1.065 624 H CA 1.847 57.878 56.048 -0.028 0.000 1.364 624 H CB 0.429 30.145 29.762 -0.076 0.000 1.406 624 H HN 0.810 nan 8.280 nan 0.000 0.521 625 R N -0.822 119.729 120.500 0.086 0.000 3.943 625 R HA -0.199 4.141 4.340 0.001 0.000 0.459 625 R C -0.153 176.217 176.300 0.115 0.000 0.939 625 R CA 1.468 57.495 56.100 -0.122 0.000 1.515 625 R CB -1.421 28.549 30.300 -0.550 0.000 2.164 625 R HN 0.291 nan 8.270 nan 0.000 0.516 626 D N 0.186 120.765 120.400 0.299 0.000 2.895 626 D HA 0.180 4.821 4.640 0.001 0.000 0.350 626 D C -0.988 175.382 176.300 0.117 0.000 1.389 626 D CA -0.476 53.633 54.000 0.182 0.000 0.812 626 D CB 0.349 41.169 40.800 0.034 0.000 1.164 626 D HN 0.002 nan 8.370 nan 0.000 0.455 627 L N 1.543 122.800 121.223 0.057 0.000 2.410 627 L HA 0.608 4.949 4.340 0.001 0.000 0.273 627 L C -0.304 176.480 176.870 -0.143 0.000 1.152 627 L CA 0.265 55.014 54.840 -0.152 0.000 0.855 627 L CB 0.510 42.590 42.059 0.035 0.000 1.129 627 L HN 0.234 nan 8.230 nan 0.000 0.463 628 A N 3.630 126.315 122.820 -0.225 0.000 2.569 628 A HA 0.630 4.950 4.320 0.001 0.000 0.292 628 A C 0.392 177.902 177.584 -0.123 0.000 1.032 628 A CA -0.137 51.736 52.037 -0.274 0.000 0.669 628 A CB -0.034 18.391 19.000 -0.958 0.000 1.290 628 A HN 1.021 nan 8.150 nan 0.000 0.422 629 A N 0.911 123.749 122.820 0.030 0.000 1.940 629 A HA -0.167 4.154 4.320 0.001 0.000 0.219 629 A C 1.897 179.463 177.584 -0.030 0.000 1.176 629 A CA 2.130 54.182 52.037 0.025 0.000 0.631 629 A CB -0.669 18.396 19.000 0.108 0.000 0.814 629 A HN 1.210 nan 8.150 nan 0.000 0.446 630 R N -0.377 120.087 120.500 -0.061 0.000 2.293 630 R HA -0.026 4.315 4.340 0.001 0.000 0.219 630 R C 0.585 176.829 176.300 -0.094 0.000 1.091 630 R CA 1.634 57.691 56.100 -0.072 0.000 1.004 630 R CB -0.680 29.558 30.300 -0.102 0.000 0.865 630 R HN 0.613 nan 8.270 nan 0.000 0.469 631 N N 0.404 119.027 118.700 -0.128 0.000 2.273 631 N HA 0.150 4.890 4.740 0.001 0.000 0.231 631 N C -1.344 174.097 175.510 -0.115 0.000 1.134 631 N CA -0.374 52.606 53.050 -0.118 0.000 0.856 631 N CB 1.304 39.708 38.487 -0.138 0.000 1.068 631 N HN -0.081 nan 8.380 nan 0.000 0.510 632 V N 1.727 121.584 119.914 -0.095 0.000 2.540 632 V HA 0.447 4.567 4.120 0.001 0.000 0.302 632 V C -0.262 175.778 176.094 -0.089 0.000 1.035 632 V CA -0.689 61.555 62.300 -0.092 0.000 0.873 632 V CB 2.294 34.061 31.823 -0.094 0.000 0.992 632 V HN 0.103 nan 8.190 nan 0.000 0.428 633 L N 4.282 125.451 121.223 -0.091 0.000 2.334 633 L HA 0.741 5.081 4.340 0.001 0.000 0.273 633 L C -0.571 176.198 176.870 -0.169 0.000 1.013 633 L CA -0.933 53.838 54.840 -0.115 0.000 0.816 633 L CB 2.129 44.136 42.059 -0.087 0.000 1.278 633 L HN 0.472 nan 8.230 nan 0.000 0.431 634 V N 1.547 121.322 119.914 -0.231 0.000 2.495 634 V HA 0.525 4.646 4.120 0.001 0.000 0.298 634 V C 0.180 176.131 176.094 -0.238 0.000 1.031 634 V CA -0.223 61.894 62.300 -0.305 0.000 0.871 634 V CB 2.113 33.567 31.823 -0.615 0.000 0.988 634 V HN 0.913 nan 8.190 nan 0.000 0.432 635 T N 2.076 116.517 114.554 -0.189 0.000 2.849 635 T HA 0.289 4.639 4.350 0.001 0.000 0.284 635 T C 0.980 175.612 174.700 -0.113 0.000 1.004 635 T CA 0.397 62.406 62.100 -0.153 0.000 1.021 635 T CB 1.177 69.981 68.868 -0.106 0.000 1.013 635 T HN 0.778 nan 8.240 nan 0.000 0.527 636 E N 0.978 121.126 120.200 -0.086 0.000 2.233 636 E HA -0.216 4.134 4.350 0.001 0.000 0.199 636 E C 1.240 177.829 176.600 -0.017 0.000 1.004 636 E CA 1.712 58.091 56.400 -0.036 0.000 0.819 636 E CB -0.561 29.130 29.700 -0.014 0.000 0.738 636 E HN 0.777 nan 8.360 nan 0.000 0.478 637 N N 0.171 118.854 118.700 -0.029 0.000 2.327 637 N HA 0.050 4.790 4.740 0.001 0.000 0.231 637 N C -0.697 174.797 175.510 -0.026 0.000 1.130 637 N CA 0.126 53.166 53.050 -0.017 0.000 0.845 637 N CB 0.145 38.622 38.487 -0.017 0.000 1.073 637 N HN 0.101 nan 8.380 nan 0.000 0.496 638 N N 0.254 118.927 118.700 -0.046 0.000 2.735 638 N HA -0.145 4.596 4.740 0.001 0.000 0.248 638 N C -0.914 174.534 175.510 -0.102 0.000 1.083 638 N CA 0.494 53.494 53.050 -0.085 0.000 0.703 638 N CB -1.352 37.135 38.487 -0.001 0.000 1.005 638 N HN 0.040 nan 8.380 nan 0.000 0.550 639 V N 1.483 121.338 119.914 -0.098 0.000 2.432 639 V HA 0.257 4.377 4.120 0.001 0.000 0.275 639 V C 0.960 176.990 176.094 -0.106 0.000 1.043 639 V CA -0.440 61.815 62.300 -0.076 0.000 0.925 639 V CB 1.430 33.220 31.823 -0.056 0.000 0.985 639 V HN 0.101 nan 8.190 nan 0.000 0.466 640 M N 5.175 124.724 119.600 -0.086 0.000 2.200 640 M HA 0.394 4.875 4.480 0.001 0.000 0.355 640 M C -0.204 176.065 176.300 -0.053 0.000 1.283 640 M CA 0.259 55.502 55.300 -0.095 0.000 1.124 640 M CB -0.016 32.543 32.600 -0.068 0.000 1.625 640 M HN 0.520 nan 8.290 nan 0.000 0.463 641 K N 3.591 123.956 120.400 -0.059 0.000 2.545 641 K HA 0.556 4.877 4.320 0.001 0.000 0.252 641 K C -0.796 175.803 176.600 -0.001 0.000 0.948 641 K CA -0.515 55.766 56.287 -0.011 0.000 0.827 641 K CB 2.091 34.586 32.500 -0.008 0.000 1.128 641 K HN 0.604 nan 8.250 nan 0.000 0.429 642 I N 2.913 123.499 120.570 0.028 0.000 2.618 642 I HA 0.080 4.250 4.170 0.001 0.000 0.284 642 I C 0.495 176.663 176.117 0.086 0.000 1.146 642 I CA 0.434 61.725 61.300 -0.014 0.000 1.425 642 I CB 0.745 38.734 38.000 -0.017 0.000 1.383 642 I HN 0.725 nan 8.210 nan 0.000 0.562 643 A N 4.261 127.068 122.820 -0.021 0.000 2.566 643 A HA 0.530 4.851 4.320 0.001 0.000 0.291 643 A C -0.386 177.173 177.584 -0.042 0.000 1.278 643 A CA -0.440 51.644 52.037 0.077 0.000 0.711 643 A CB 0.825 19.866 19.000 0.069 0.000 1.332 643 A HN 0.676 nan 8.150 nan 0.000 0.478 644 D N -1.533 118.895 120.400 0.047 0.000 3.038 644 D HA -0.153 4.487 4.640 0.001 0.000 0.229 644 D C -0.735 175.449 176.300 -0.193 0.000 1.182 644 D CA 0.606 54.598 54.000 -0.013 0.000 0.852 644 D CB -1.260 39.518 40.800 -0.036 0.000 0.932 644 D HN 0.414 nan 8.370 nan 0.000 0.406 645 F N -0.021 119.859 119.950 -0.116 0.000 2.757 645 F HA 0.325 4.852 4.527 0.001 0.000 0.292 645 F C 2.282 177.956 175.800 -0.209 0.000 1.204 645 F CA 0.279 58.127 58.000 -0.253 0.000 1.417 645 F CB 0.271 39.176 39.000 -0.157 0.000 1.001 645 F HN 0.333 nan 8.300 nan 0.000 0.508 646 G N -0.327 108.429 108.800 -0.074 0.000 2.559 646 G HA2 -0.120 3.840 3.960 0.001 0.000 0.216 646 G HA3 -0.120 3.840 3.960 0.001 0.000 0.216 646 G C 1.290 176.135 174.900 -0.092 0.000 1.126 646 G CA 0.621 45.685 45.100 -0.060 0.000 0.778 646 G HN 0.473 nan 8.290 nan 0.000 0.543 647 L N -0.299 120.826 121.223 -0.163 0.000 3.086 647 L HA 0.422 4.763 4.340 0.001 0.000 0.274 647 L C 1.376 178.131 176.870 -0.191 0.000 1.184 647 L CA -0.462 54.283 54.840 -0.159 0.000 1.002 647 L CB 0.569 42.534 42.059 -0.157 0.000 1.383 647 L HN 0.145 nan 8.230 nan 0.000 0.582 648 A N 1.052 123.750 122.820 -0.204 0.000 2.466 648 A HA 0.561 4.882 4.320 0.001 0.000 0.238 648 A C 0.087 177.634 177.584 -0.062 0.000 1.074 648 A CA 0.323 52.278 52.037 -0.136 0.000 0.774 648 A CB 0.300 19.313 19.000 0.022 0.000 1.015 648 A HN 0.226 nan 8.150 nan 0.000 0.498 649 R N 0.507 120.982 120.500 -0.041 0.000 2.764 649 R HA 0.286 4.627 4.340 0.001 0.000 0.270 649 R C -1.233 175.077 176.300 0.016 0.000 1.014 649 R CA -0.809 55.276 56.100 -0.024 0.000 0.904 649 R CB 1.339 31.608 30.300 -0.052 0.000 1.236 649 R HN 0.961 nan 8.270 nan 0.000 0.466 650 D N 0.920 121.328 120.400 0.014 0.000 2.372 650 D HA -0.007 4.633 4.640 0.001 0.000 0.243 650 D C 1.107 177.428 176.300 0.035 0.000 1.121 650 D CA -0.261 53.757 54.000 0.030 0.000 0.898 650 D CB 1.226 42.033 40.800 0.013 0.000 1.202 650 D HN 0.337 nan 8.370 nan 0.000 0.428 651 I N 3.505 124.106 120.570 0.053 0.000 2.399 651 I HA -0.269 3.901 4.170 0.001 0.000 0.254 651 I C 1.436 177.565 176.117 0.020 0.000 1.146 651 I CA 1.301 62.620 61.300 0.031 0.000 1.412 651 I CB -0.296 37.722 38.000 0.030 0.000 1.076 651 I HN 0.375 nan 8.210 nan 0.000 0.432 652 N N 0.229 118.930 118.700 0.001 0.000 2.336 652 N HA -0.002 4.738 4.740 0.001 0.000 0.189 652 N C 0.524 176.015 175.510 -0.032 0.000 1.113 652 N CA 0.315 53.343 53.050 -0.037 0.000 0.858 652 N CB -0.524 37.939 38.487 -0.041 0.000 0.970 652 N HN 0.512 nan 8.380 nan 0.000 0.471 653 N N 0.995 119.691 118.700 -0.005 0.000 3.131 653 N HA 0.135 4.875 4.740 0.001 0.000 0.312 653 N C -1.156 174.361 175.510 0.012 0.000 1.433 653 N CA -0.070 52.976 53.050 -0.005 0.000 1.141 653 N CB 0.177 38.659 38.487 -0.009 0.000 1.431 653 N HN -0.111 nan 8.380 nan 0.000 0.523 654 I N 0.655 121.249 120.570 0.040 0.000 2.569 654 I HA 0.174 4.344 4.170 0.001 0.000 0.290 654 I C -0.565 175.625 176.117 0.122 0.000 1.088 654 I CA -0.630 60.730 61.300 0.100 0.000 1.047 654 I CB 1.923 40.051 38.000 0.214 0.000 1.237 654 I HN 0.105 nan 8.210 nan 0.000 0.421 655 D N 6.016 126.473 120.400 0.094 0.000 2.522 655 D HA 0.108 4.748 4.640 0.001 0.000 0.218 655 D C -0.431 175.936 176.300 0.111 0.000 1.149 655 D CA -0.321 53.724 54.000 0.076 0.000 0.981 655 D CB 0.108 40.933 40.800 0.042 0.000 1.041 655 D HN 0.102 nan 8.370 nan 0.000 0.518 656 Y N 2.183 122.350 120.300 -0.221 0.000 2.895 656 Y HA -0.150 4.400 4.550 0.001 0.000 0.334 656 Y C 1.137 176.797 175.900 -0.400 0.000 1.261 656 Y CA 0.511 58.324 58.100 -0.479 0.000 1.560 656 Y CB -0.268 37.661 38.460 -0.884 0.000 1.253 656 Y HN 0.427 nan 8.280 nan 0.000 0.582 657 Y N -0.939 119.415 120.300 0.089 0.000 4.894 657 Y HA -0.342 4.209 4.550 0.001 0.000 0.270 657 Y C 0.783 176.704 175.900 0.036 0.000 0.930 657 Y CA 0.227 58.355 58.100 0.048 0.000 1.814 657 Y CB -0.951 37.550 38.460 0.069 0.000 1.235 657 Y HN 0.339 nan 8.280 nan 0.000 0.480 658 K N 2.059 122.551 120.400 0.153 0.000 2.249 658 K HA 0.374 4.695 4.320 0.001 0.000 0.280 658 K C 1.042 177.684 176.600 0.071 0.000 1.033 658 K CA 0.603 56.950 56.287 0.099 0.000 0.946 658 K CB 1.087 33.629 32.500 0.070 0.000 1.005 658 K HN 0.346 nan 8.250 nan 0.000 0.469 659 K N 1.299 121.734 120.400 0.058 0.000 2.211 659 K HA -0.134 4.187 4.320 0.001 0.000 0.204 659 K C 1.739 178.358 176.600 0.032 0.000 1.047 659 K CA 2.340 58.652 56.287 0.042 0.000 0.935 659 K CB -1.072 31.449 32.500 0.035 0.000 0.728 659 K HN 0.816 nan 8.250 nan 0.000 0.452 660 T N -2.485 112.088 114.554 0.031 0.000 3.088 660 T HA 0.046 4.397 4.350 0.001 0.000 0.259 660 T C 1.059 175.770 174.700 0.019 0.000 1.122 660 T CA 0.569 62.682 62.100 0.023 0.000 1.095 660 T CB -0.348 68.532 68.868 0.020 0.000 0.930 660 T HN 0.299 nan 8.240 nan 0.000 0.508 661 T N 3.872 118.439 114.554 0.023 0.000 2.916 661 T HA 0.182 4.532 4.350 0.001 0.000 0.303 661 T C 0.547 175.255 174.700 0.013 0.000 1.025 661 T CA -0.192 61.918 62.100 0.017 0.000 1.142 661 T CB 0.162 69.042 68.868 0.021 0.000 0.947 661 T HN 0.427 nan 8.240 nan 0.000 0.544 662 N N 1.014 119.719 118.700 0.008 0.000 2.741 662 N HA -0.162 4.579 4.740 0.001 0.000 0.251 662 N C 1.224 176.747 175.510 0.022 0.000 1.112 662 N CA 1.008 54.068 53.050 0.018 0.000 0.750 662 N CB -1.318 37.202 38.487 0.055 0.000 1.119 662 N HN 0.867 nan 8.380 nan 0.000 0.561 663 G N -0.512 108.298 108.800 0.015 0.000 2.598 663 G HA2 -0.139 3.822 3.960 0.001 0.000 0.215 663 G HA3 -0.139 3.822 3.960 0.001 0.000 0.215 663 G C 1.269 176.182 174.900 0.022 0.000 1.131 663 G CA 0.287 45.400 45.100 0.022 0.000 0.785 663 G HN 0.384 nan 8.290 nan 0.000 0.539 664 R N -0.360 120.147 120.500 0.011 0.000 2.633 664 R HA 0.355 4.696 4.340 0.001 0.000 0.348 664 R C -0.439 175.867 176.300 0.010 0.000 1.100 664 R CA -0.233 55.871 56.100 0.007 0.000 1.068 664 R CB 0.371 30.665 30.300 -0.009 0.000 1.351 664 R HN 0.203 nan 8.270 nan 0.000 0.575 665 L N 1.689 122.933 121.223 0.034 0.000 2.282 665 L HA 0.438 4.779 4.340 0.001 0.000 0.288 665 L C -2.177 174.753 176.870 0.101 0.000 1.033 665 L CA -2.405 52.471 54.840 0.060 0.000 0.807 665 L CB 1.269 43.383 42.059 0.092 0.000 1.209 665 L HN -0.252 nan 8.230 nan 0.000 0.423 666 P HA -0.049 nan 4.420 nan 0.000 0.258 666 P C 1.062 178.519 177.300 0.262 0.000 1.187 666 P CA 0.022 63.234 63.100 0.187 0.000 0.767 666 P CB 0.695 32.496 31.700 0.169 0.000 0.770 667 V N 4.803 124.801 119.914 0.140 0.000 2.324 667 V HA -0.284 3.837 4.120 0.001 0.000 0.250 667 V C 1.895 177.947 176.094 -0.070 0.000 1.060 667 V CA 1.826 64.116 62.300 -0.017 0.000 1.042 667 V CB -0.782 30.913 31.823 -0.213 0.000 0.650 667 V HN 0.611 nan 8.190 nan 0.000 0.450 668 K N -1.592 118.824 120.400 0.026 0.000 2.555 668 K HA -0.103 4.217 4.320 0.001 0.000 0.193 668 K C 1.323 177.902 176.600 -0.034 0.000 1.032 668 K CA 0.790 57.002 56.287 -0.126 0.000 1.004 668 K CB -0.055 32.271 32.500 -0.289 0.000 0.804 668 K HN 0.598 nan 8.250 nan 0.000 0.496 669 W N 0.003 121.415 121.300 0.186 0.000 2.714 669 W HA 0.261 4.922 4.660 0.001 0.000 0.353 669 W C 0.140 176.868 176.519 0.347 0.000 0.999 669 W CA -0.624 56.902 57.345 0.301 0.000 1.629 669 W CB 0.342 29.938 29.460 0.227 0.000 1.106 669 W HN -0.020 nan 8.180 nan 0.000 0.545 670 M N 1.478 121.312 119.600 0.391 0.000 2.233 670 M HA 0.539 5.019 4.480 0.001 0.000 0.355 670 M C 0.364 176.526 176.300 -0.231 0.000 1.191 670 M CA 0.078 55.499 55.300 0.202 0.000 1.101 670 M CB 1.195 33.922 32.600 0.212 0.000 1.592 670 M HN -0.123 nan 8.290 nan 0.000 0.461 671 A N 6.517 129.081 122.820 -0.427 0.000 2.440 671 A HA 0.374 4.695 4.320 0.001 0.000 0.251 671 A C -2.127 174.986 177.584 -0.786 0.000 1.089 671 A CA -1.346 50.089 52.037 -1.003 0.000 0.779 671 A CB -0.353 18.365 19.000 -0.470 0.000 1.022 671 A HN 0.754 nan 8.150 nan 0.000 0.492 672 P HA -0.212 nan 4.420 nan 0.000 0.217 672 P C 0.740 177.659 177.300 -0.635 0.000 1.151 672 P CA 1.826 64.409 63.100 -0.862 0.000 0.849 672 P CB 0.147 31.533 31.700 -0.524 0.000 0.787 673 E N -0.234 119.743 120.200 -0.372 0.000 2.204 673 E HA -0.117 4.233 4.350 0.001 0.000 0.195 673 E C 2.058 178.506 176.600 -0.253 0.000 0.990 673 E CA 1.264 57.530 56.400 -0.224 0.000 0.821 673 E CB -1.302 28.287 29.700 -0.185 0.000 0.750 673 E HN 0.193 nan 8.360 nan 0.000 0.477 674 A N 0.431 123.068 122.820 -0.305 0.000 1.940 674 A HA -0.141 4.180 4.320 0.001 0.000 0.219 674 A C 2.082 179.558 177.584 -0.181 0.000 1.176 674 A CA 1.363 53.297 52.037 -0.171 0.000 0.631 674 A CB -0.388 18.584 19.000 -0.047 0.000 0.814 674 A HN 0.261 nan 8.150 nan 0.000 0.446 675 L N -2.717 118.282 121.223 -0.373 0.000 2.388 675 L HA 0.305 4.645 4.340 0.001 0.000 0.209 675 L C 2.132 178.865 176.870 -0.228 0.000 1.061 675 L CA 0.889 55.512 54.840 -0.361 0.000 0.834 675 L CB -0.248 41.433 42.059 -0.629 0.000 1.029 675 L HN 0.461 nan 8.230 nan 0.000 0.473 676 F N -0.227 119.526 119.950 -0.328 0.000 2.163 676 F HA -0.154 4.373 4.527 0.001 0.000 0.297 676 F C 1.704 177.416 175.800 -0.146 0.000 1.094 676 F CA 0.719 58.572 58.000 -0.245 0.000 1.290 676 F CB 0.120 38.956 39.000 -0.273 0.000 1.017 676 F HN 0.137 nan 8.300 nan 0.000 0.483 677 D N -0.869 119.570 120.400 0.064 0.000 2.417 677 D HA 0.038 4.678 4.640 0.001 0.000 0.207 677 D C 0.253 176.593 176.300 0.068 0.000 1.075 677 D CA 0.246 54.282 54.000 0.060 0.000 0.851 677 D CB 0.219 41.040 40.800 0.034 0.000 0.976 677 D HN -0.027 nan 8.370 nan 0.000 0.505 678 R N 0.357 120.845 120.500 -0.021 0.000 3.332 678 R HA -0.119 4.221 4.340 0.001 0.000 0.263 678 R C -0.064 176.124 176.300 -0.188 0.000 1.053 678 R CA 0.332 56.407 56.100 -0.041 0.000 0.705 678 R CB -2.852 27.477 30.300 0.049 0.000 1.166 678 R HN 0.302 nan 8.270 nan 0.000 0.427 679 V N -3.771 115.960 119.914 -0.304 0.000 3.164 679 V HA 0.913 5.034 4.120 0.001 0.000 0.313 679 V C -0.753 175.164 176.094 -0.293 0.000 1.188 679 V CA -1.048 60.857 62.300 -0.658 0.000 1.058 679 V CB 3.146 34.449 31.823 -0.868 0.000 1.110 679 V HN 0.179 nan 8.190 nan 0.000 0.453 680 Y N 0.272 120.356 120.300 -0.359 0.000 2.333 680 Y HA 0.611 5.162 4.550 0.001 0.000 0.319 680 Y C -0.299 175.552 175.900 -0.082 0.000 1.200 680 Y CA 0.476 58.492 58.100 -0.141 0.000 1.084 680 Y CB 1.766 40.185 38.460 -0.069 0.000 1.268 680 Y HN 1.286 nan 8.280 nan 0.000 0.422 681 T N -0.296 114.102 114.554 -0.259 0.000 2.804 681 T HA 0.305 4.656 4.350 0.001 0.000 0.290 681 T C 0.535 175.171 174.700 -0.106 0.000 1.099 681 T CA -0.648 61.372 62.100 -0.135 0.000 1.011 681 T CB 1.279 70.092 68.868 -0.092 0.000 1.291 681 T HN 0.681 nan 8.240 nan 0.000 0.523 682 H N 0.218 119.374 119.070 0.144 0.000 2.422 682 H HA -0.052 4.504 4.556 0.001 0.000 0.298 682 H C 2.072 177.451 175.328 0.085 0.000 1.098 682 H CA 1.643 57.819 56.048 0.214 0.000 1.315 682 H CB -0.029 29.858 29.762 0.208 0.000 1.382 682 H HN 0.499 nan 8.280 nan 0.000 0.523 683 Q N 0.363 120.202 119.800 0.065 0.000 2.291 683 Q HA -0.030 4.310 4.340 0.001 0.000 0.205 683 Q C 2.318 178.309 176.000 -0.014 0.000 0.970 683 Q CA 0.506 56.293 55.803 -0.026 0.000 0.876 683 Q CB -0.076 28.650 28.738 -0.020 0.000 0.935 683 Q HN 0.354 nan 8.270 nan 0.000 0.455 684 S N 1.184 116.795 115.700 -0.148 0.000 2.387 684 S HA -0.091 4.379 4.470 0.001 0.000 0.226 684 S C 1.306 175.933 174.600 0.044 0.000 1.026 684 S CA 0.868 58.885 58.200 -0.305 0.000 0.972 684 S CB -0.009 62.463 63.200 -1.215 0.000 0.814 684 S HN 0.311 nan 8.310 nan 0.000 0.477 685 D N 1.182 121.726 120.400 0.241 0.000 2.178 685 D HA -0.014 4.627 4.640 0.001 0.000 0.202 685 D C 1.950 178.588 176.300 0.563 0.000 0.974 685 D CA 0.490 54.827 54.000 0.562 0.000 0.841 685 D CB -0.268 40.983 40.800 0.752 0.000 0.953 685 D HN 0.153 nan 8.370 nan 0.000 0.478 686 V N 0.878 120.910 119.914 0.197 0.000 2.343 686 V HA -0.204 3.917 4.120 0.001 0.000 0.247 686 V C 2.189 178.463 176.094 0.299 0.000 1.051 686 V CA 1.302 63.580 62.300 -0.036 0.000 1.036 686 V CB -0.453 31.156 31.823 -0.357 0.000 0.654 686 V HN 0.414 nan 8.190 nan 0.000 0.451 687 W N 1.120 122.532 121.300 0.187 0.000 2.335 687 W HA -0.205 4.455 4.660 0.001 0.000 0.311 687 W C 2.478 179.259 176.519 0.436 0.000 1.213 687 W CA 2.122 59.658 57.345 0.319 0.000 1.274 687 W CB -0.631 28.982 29.460 0.254 0.000 1.148 687 W HN 0.331 nan 8.180 nan 0.000 0.498 688 S N 0.775 116.935 115.700 0.766 0.000 2.368 688 S HA -0.235 4.236 4.470 0.001 0.000 0.225 688 S C 1.592 176.534 174.600 0.569 0.000 1.030 688 S CA 1.596 60.217 58.200 0.702 0.000 0.999 688 S CB -1.121 62.443 63.200 0.607 0.000 0.844 688 S HN 0.309 nan 8.310 nan 0.000 0.459 689 F N 2.603 122.797 119.950 0.407 0.000 2.161 689 F HA -0.087 4.441 4.527 0.001 0.000 0.300 689 F C 2.256 178.202 175.800 0.245 0.000 1.089 689 F CA 1.201 59.401 58.000 0.333 0.000 1.282 689 F CB -0.898 38.353 39.000 0.419 0.000 1.010 689 F HN 0.229 nan 8.300 nan 0.000 0.485 690 G N -0.220 108.731 108.800 0.251 0.000 2.446 690 G HA2 -0.237 3.723 3.960 0.001 0.000 0.217 690 G HA3 -0.237 3.723 3.960 0.001 0.000 0.217 690 G C 1.740 176.807 174.900 0.277 0.000 1.168 690 G CA 1.259 46.343 45.100 -0.028 0.000 0.771 690 G HN 0.323 nan 8.290 nan 0.000 0.551 691 V N 0.869 121.094 119.914 0.517 0.000 2.407 691 V HA -0.144 3.976 4.120 0.001 0.000 0.248 691 V C 2.686 178.997 176.094 0.362 0.000 1.055 691 V CA 1.614 64.144 62.300 0.383 0.000 1.049 691 V CB -0.502 31.387 31.823 0.110 0.000 0.662 691 V HN 0.361 nan 8.190 nan 0.000 0.455 692 L N -0.629 120.773 121.223 0.299 0.000 2.083 692 L HA -0.172 4.169 4.340 0.001 0.000 0.209 692 L C 2.291 179.195 176.870 0.057 0.000 1.083 692 L CA 1.997 56.938 54.840 0.169 0.000 0.752 692 L CB -0.452 41.575 42.059 -0.054 0.000 0.899 692 L HN 0.211 nan 8.230 nan 0.000 0.433 693 M N -2.316 117.265 119.600 -0.032 0.000 2.117 693 M HA -0.254 4.227 4.480 0.001 0.000 0.262 693 M C 2.185 178.672 176.300 0.311 0.000 1.065 693 M CA 2.235 57.577 55.300 0.069 0.000 1.114 693 M CB -0.614 31.990 32.600 0.006 0.000 1.361 693 M HN 0.525 nan 8.290 nan 0.000 0.408 694 W N 1.639 123.033 121.300 0.157 0.000 2.355 694 W HA -0.185 4.475 4.660 0.001 0.000 0.309 694 W C 2.070 178.675 176.519 0.143 0.000 1.206 694 W CA 1.695 59.156 57.345 0.194 0.000 1.284 694 W CB -0.120 29.471 29.460 0.219 0.000 1.145 694 W HN 0.203 nan 8.180 nan 0.000 0.502 695 E N 0.042 120.505 120.200 0.439 0.000 2.085 695 E HA -0.274 4.076 4.350 0.001 0.000 0.194 695 E C 2.100 178.727 176.600 0.044 0.000 0.994 695 E CA 1.881 58.444 56.400 0.271 0.000 0.801 695 E CB -0.535 29.368 29.700 0.337 0.000 0.743 695 E HN 0.394 nan 8.360 nan 0.000 0.453 696 I N 0.045 120.630 120.570 0.025 0.000 2.179 696 I HA -0.243 3.928 4.170 0.001 0.000 0.242 696 I C 1.861 177.795 176.117 -0.305 0.000 1.088 696 I CA 1.156 62.371 61.300 -0.141 0.000 1.357 696 I CB -0.145 37.734 38.000 -0.202 0.000 1.051 696 I HN 0.033 nan 8.210 nan 0.000 0.409 697 F N 0.502 120.376 119.950 -0.126 0.000 2.661 697 F HA -0.081 4.447 4.527 0.001 0.000 0.298 697 F C 2.368 178.009 175.800 -0.264 0.000 1.137 697 F CA 1.058 58.967 58.000 -0.152 0.000 1.454 697 F CB -0.404 38.528 39.000 -0.113 0.000 1.103 697 F HN 0.112 nan 8.300 nan 0.000 0.577 698 T N -2.791 111.582 114.554 -0.302 0.000 3.163 698 T HA 0.209 4.560 4.350 0.001 0.000 0.252 698 T C 0.750 175.313 174.700 -0.228 0.000 1.056 698 T CA -0.136 61.714 62.100 -0.416 0.000 0.947 698 T CB -0.654 67.686 68.868 -0.879 0.000 1.016 698 T HN 0.202 nan 8.240 nan 0.000 0.554 699 L N 0.624 121.745 121.223 -0.170 0.000 3.634 699 L HA -0.194 4.146 4.340 0.001 0.000 0.423 699 L C 1.157 177.988 176.870 -0.064 0.000 1.253 699 L CA 0.458 55.230 54.840 -0.114 0.000 0.885 699 L CB -2.343 39.656 42.059 -0.100 0.000 1.789 699 L HN 0.731 nan 8.230 nan 0.000 0.904 700 G N -1.312 107.467 108.800 -0.036 0.000 2.140 700 G HA2 -0.072 3.889 3.960 0.001 0.000 0.211 700 G HA3 -0.072 3.889 3.960 0.001 0.000 0.211 700 G C 0.469 175.410 174.900 0.069 0.000 1.013 700 G CA 0.029 45.153 45.100 0.038 0.000 0.705 700 G HN 1.054 nan 8.290 nan 0.000 0.508 701 G N -0.268 108.551 108.800 0.032 0.000 2.572 701 G HA2 0.558 4.519 3.960 0.001 0.000 0.261 701 G HA3 0.558 4.519 3.960 0.001 0.000 0.261 701 G C 0.315 175.411 174.900 0.328 0.000 1.197 701 G CA 0.488 45.653 45.100 0.108 0.000 0.870 701 G HN 0.825 nan 8.290 nan 0.000 0.548 702 S N 2.481 118.367 115.700 0.310 0.000 2.489 702 S HA 0.395 4.866 4.470 0.001 0.000 0.277 702 S C -1.943 172.749 174.600 0.154 0.000 1.230 702 S CA -0.784 57.561 58.200 0.243 0.000 1.053 702 S CB 1.568 64.861 63.200 0.155 0.000 0.955 702 S HN 0.570 nan 8.310 nan 0.000 0.488 703 P HA 0.037 nan 4.420 nan 0.000 0.269 703 P C -0.841 176.124 177.300 -0.558 0.000 1.215 703 P CA -0.069 62.545 63.100 -0.810 0.000 0.780 703 P CB -0.067 31.047 31.700 -0.977 0.000 0.898 704 Y N -1.348 118.559 120.300 -0.654 0.000 3.001 704 Y HA -0.168 4.383 4.550 0.001 0.000 0.199 704 Y C -1.451 174.324 175.900 -0.208 0.000 1.320 704 Y CA -0.152 57.726 58.100 -0.370 0.000 0.974 704 Y CB -2.634 35.623 38.460 -0.339 0.000 1.291 704 Y HN 0.405 nan 8.280 nan 0.000 0.465 705 P HA 0.183 nan 4.420 nan 0.000 0.268 705 P C 1.221 178.534 177.300 0.022 0.000 1.204 705 P CA 1.523 64.638 63.100 0.024 0.000 0.768 705 P CB 1.468 33.218 31.700 0.083 0.000 0.842 706 G N 3.020 111.829 108.800 0.014 0.000 2.234 706 G HA2 -0.256 3.704 3.960 0.001 0.000 0.260 706 G HA3 -0.256 3.704 3.960 0.001 0.000 0.260 706 G C 0.156 175.042 174.900 -0.024 0.000 0.987 706 G CA -0.080 45.020 45.100 -0.000 0.000 0.625 706 G HN 0.542 nan 8.290 nan 0.000 0.532 707 I N 3.687 124.239 120.570 -0.031 0.000 2.304 707 I HA 0.297 4.467 4.170 0.001 0.000 0.291 707 I C -1.607 174.457 176.117 -0.088 0.000 1.018 707 I CA -2.211 59.044 61.300 -0.075 0.000 1.260 707 I CB 1.462 39.404 38.000 -0.097 0.000 1.390 707 I HN -0.049 nan 8.210 nan 0.000 0.475 708 P HA -0.009 nan 4.420 nan 0.000 0.271 708 P C 1.029 178.249 177.300 -0.134 0.000 1.218 708 P CA -0.222 62.827 63.100 -0.085 0.000 0.780 708 P CB 1.516 33.178 31.700 -0.064 0.000 0.901 709 V N 1.433 121.270 119.914 -0.128 0.000 2.392 709 V HA -0.233 3.887 4.120 0.001 0.000 0.249 709 V C 1.820 177.796 176.094 -0.197 0.000 1.059 709 V CA 2.153 64.341 62.300 -0.188 0.000 1.051 709 V CB -1.415 30.332 31.823 -0.127 0.000 0.658 709 V HN 0.609 nan 8.190 nan 0.000 0.455 710 E N 0.649 120.779 120.200 -0.116 0.000 2.516 710 E HA -0.155 4.196 4.350 0.001 0.000 0.199 710 E C 1.473 178.027 176.600 -0.077 0.000 1.069 710 E CA 1.312 57.664 56.400 -0.079 0.000 0.876 710 E CB -0.249 29.428 29.700 -0.038 0.000 0.843 710 E HN 0.876 nan 8.360 nan 0.000 0.530 711 E N -0.060 120.069 120.200 -0.119 0.000 2.514 711 E HA 0.070 4.420 4.350 0.001 0.000 0.215 711 E C 1.613 178.121 176.600 -0.153 0.000 0.946 711 E CA -0.274 56.064 56.400 -0.103 0.000 1.038 711 E CB 0.134 29.775 29.700 -0.098 0.000 1.069 711 E HN 0.027 nan 8.360 nan 0.000 0.503 712 L N 0.823 121.880 121.223 -0.277 0.000 1.970 712 L HA -0.152 4.188 4.340 0.001 0.000 0.212 712 L C 1.887 178.595 176.870 -0.270 0.000 1.071 712 L CA 1.894 56.486 54.840 -0.415 0.000 0.751 712 L CB -0.632 40.999 42.059 -0.713 0.000 0.889 712 L HN 0.096 nan 8.230 nan 0.000 0.432 713 F N -0.179 119.677 119.950 -0.156 0.000 2.250 713 F HA -0.280 4.248 4.527 0.001 0.000 0.301 713 F C 2.581 178.414 175.800 0.055 0.000 1.077 713 F CA 1.164 59.112 58.000 -0.087 0.000 1.348 713 F CB -0.599 38.325 39.000 -0.126 0.000 1.040 713 F HN 0.217 nan 8.300 nan 0.000 0.509 714 K N 0.929 121.443 120.400 0.190 0.000 2.025 714 K HA -0.079 4.242 4.320 0.001 0.000 0.207 714 K C 1.704 178.361 176.600 0.094 0.000 1.049 714 K CA 1.485 57.851 56.287 0.131 0.000 0.933 714 K CB -1.290 31.246 32.500 0.060 0.000 0.714 714 K HN 0.326 nan 8.250 nan 0.000 0.438 715 L N 0.228 121.473 121.223 0.037 0.000 2.093 715 L HA -0.066 4.274 4.340 0.001 0.000 0.208 715 L C 2.785 179.738 176.870 0.138 0.000 1.085 715 L CA 0.908 55.769 54.840 0.035 0.000 0.755 715 L CB -0.485 41.516 42.059 -0.097 0.000 0.904 715 L HN 0.257 nan 8.230 nan 0.000 0.435 716 L N 0.442 121.753 121.223 0.147 0.000 2.046 716 L HA -0.225 4.115 4.340 0.001 0.000 0.208 716 L C 3.258 180.261 176.870 0.222 0.000 1.077 716 L CA 1.731 56.698 54.840 0.212 0.000 0.747 716 L CB -0.895 41.309 42.059 0.240 0.000 0.896 716 L HN 0.257 nan 8.230 nan 0.000 0.432 717 K N 0.358 120.893 120.400 0.225 0.000 2.147 717 K HA -0.184 4.136 4.320 0.001 0.000 0.205 717 K C 1.757 178.428 176.600 0.119 0.000 1.049 717 K CA 1.675 58.069 56.287 0.178 0.000 0.936 717 K CB -0.728 31.860 32.500 0.147 0.000 0.722 717 K HN 0.447 nan 8.250 nan 0.000 0.446 718 E N -1.362 118.907 120.200 0.115 0.000 2.494 718 E HA 0.214 4.565 4.350 0.001 0.000 0.193 718 E C 0.969 177.634 176.600 0.109 0.000 1.074 718 E CA 0.286 56.741 56.400 0.091 0.000 0.867 718 E CB -0.009 29.735 29.700 0.073 0.000 0.924 718 E HN 0.685 nan 8.360 nan 0.000 0.502 719 G N 1.379 110.260 108.800 0.134 0.000 2.175 719 G HA2 -0.324 3.637 3.960 0.001 0.000 0.244 719 G HA3 -0.324 3.637 3.960 0.001 0.000 0.244 719 G C 0.090 175.067 174.900 0.130 0.000 0.982 719 G CA 0.360 45.535 45.100 0.126 0.000 0.641 719 G HN 0.523 nan 8.290 nan 0.000 0.527 720 H N 1.435 120.545 119.070 0.065 0.000 2.897 720 H HA 0.666 5.223 4.556 0.001 0.000 0.347 720 H C 0.621 175.978 175.328 0.048 0.000 1.068 720 H CA 0.425 56.502 56.048 0.049 0.000 1.426 720 H CB 0.453 30.231 29.762 0.027 0.000 1.410 720 H HN 0.251 nan 8.280 nan 0.000 0.597 721 R N 4.156 124.214 120.500 -0.737 0.000 2.707 721 R HA 0.221 4.562 4.340 0.001 0.000 0.272 721 R C -0.418 175.467 176.300 -0.692 0.000 1.011 721 R CA -0.978 54.781 56.100 -0.567 0.000 0.893 721 R CB 1.486 31.687 30.300 -0.165 0.000 1.233 721 R HN 0.753 nan 8.270 nan 0.000 0.464 722 M N 1.297 120.465 119.600 -0.720 0.000 2.240 722 M HA 0.036 4.516 4.480 0.001 0.000 0.317 722 M C 0.148 176.461 176.300 0.022 0.000 1.087 722 M CA 0.684 55.661 55.300 -0.539 0.000 1.176 722 M CB 0.307 32.207 32.600 -1.168 0.000 1.439 722 M HN 0.268 nan 8.290 nan 0.000 0.452 723 D N 1.392 121.872 120.400 0.133 0.000 2.387 723 D HA 0.138 4.778 4.640 0.001 0.000 0.251 723 D C -0.262 176.128 176.300 0.150 0.000 1.141 723 D CA -0.310 53.785 54.000 0.159 0.000 0.987 723 D CB 0.613 41.459 40.800 0.078 0.000 1.116 723 D HN 0.361 nan 8.370 nan 0.000 0.491 724 K N 1.319 121.424 120.400 -0.492 0.000 2.447 724 K HA 0.106 4.426 4.320 0.001 0.000 0.281 724 K C -2.342 174.118 176.600 -0.235 0.000 1.031 724 K CA -0.949 54.879 56.287 -0.766 0.000 1.019 724 K CB 0.134 31.993 32.500 -1.067 0.000 0.918 724 K HN 0.042 nan 8.250 nan 0.000 0.476 725 P HA 0.015 nan 4.420 nan 0.000 0.271 725 P C -1.170 176.048 177.300 -0.136 0.000 1.216 725 P CA -0.214 62.759 63.100 -0.211 0.000 0.776 725 P CB 1.037 32.556 31.700 -0.302 0.000 0.881 726 A N 3.098 125.852 122.820 -0.110 0.000 2.483 726 A HA 0.118 4.439 4.320 0.001 0.000 0.238 726 A C 0.837 178.398 177.584 -0.037 0.000 1.070 726 A CA -0.002 51.990 52.037 -0.075 0.000 0.770 726 A CB -0.639 18.324 19.000 -0.061 0.000 1.008 726 A HN 0.775 nan 8.150 nan 0.000 0.497 727 N N -1.548 117.129 118.700 -0.038 0.000 2.782 727 N HA -0.177 4.564 4.740 0.001 0.000 0.251 727 N C -0.338 175.196 175.510 0.039 0.000 1.101 727 N CA 1.181 54.222 53.050 -0.015 0.000 0.764 727 N CB -1.972 36.526 38.487 0.019 0.000 1.122 727 N HN 0.862 nan 8.380 nan 0.000 0.561 728 C N 1.649 120.946 119.300 -0.005 0.000 2.382 728 C HA 0.595 5.056 4.460 0.001 0.000 0.327 728 C C 1.214 176.154 174.990 -0.083 0.000 1.250 728 C CA 0.097 59.105 59.018 -0.017 0.000 1.707 728 C CB 0.645 28.322 27.740 -0.105 0.000 2.272 728 C HN 0.459 nan 8.230 nan 0.000 0.506 729 T N 2.256 116.766 114.554 -0.073 0.000 2.898 729 T HA 0.106 4.457 4.350 0.001 0.000 0.301 729 T C 1.211 175.893 174.700 -0.029 0.000 1.049 729 T CA 0.129 62.186 62.100 -0.071 0.000 1.095 729 T CB 0.399 69.243 68.868 -0.040 0.000 0.976 729 T HN 0.882 nan 8.240 nan 0.000 0.539 730 N N 0.513 119.209 118.700 -0.008 0.000 2.223 730 N HA -0.208 4.533 4.740 0.001 0.000 0.185 730 N C 1.799 177.342 175.510 0.055 0.000 1.016 730 N CA 1.238 54.320 53.050 0.054 0.000 0.863 730 N CB -0.049 38.460 38.487 0.037 0.000 0.983 730 N HN 0.884 nan 8.380 nan 0.000 0.429 731 E N 0.718 120.926 120.200 0.013 0.000 2.051 731 E HA -0.163 4.188 4.350 0.001 0.000 0.192 731 E C 2.132 178.714 176.600 -0.031 0.000 0.991 731 E CA 0.780 57.179 56.400 -0.002 0.000 0.799 731 E CB -0.025 29.682 29.700 0.011 0.000 0.748 731 E HN 0.416 nan 8.360 nan 0.000 0.449 732 L N 0.067 121.259 121.223 -0.053 0.000 2.141 732 L HA -0.150 4.191 4.340 0.001 0.000 0.209 732 L C 2.541 179.328 176.870 -0.139 0.000 1.094 732 L CA 0.908 55.660 54.840 -0.147 0.000 0.763 732 L CB -0.455 41.392 42.059 -0.353 0.000 0.908 732 L HN 0.277 nan 8.230 nan 0.000 0.437 733 Y N 0.228 120.406 120.300 -0.203 0.000 2.181 733 Y HA -0.256 4.294 4.550 0.001 0.000 0.288 733 Y C 2.574 178.365 175.900 -0.181 0.000 1.146 733 Y CA 1.398 59.395 58.100 -0.172 0.000 1.164 733 Y CB -0.080 38.322 38.460 -0.097 0.000 0.982 733 Y HN 0.056 nan 8.280 nan 0.000 0.515 734 M N -0.467 119.006 119.600 -0.213 0.000 2.279 734 M HA -0.247 4.234 4.480 0.001 0.000 0.264 734 M C 2.336 178.457 176.300 -0.299 0.000 1.062 734 M CA 1.619 56.751 55.300 -0.280 0.000 1.099 734 M CB -1.126 31.401 32.600 -0.121 0.000 1.394 734 M HN 0.529 nan 8.290 nan 0.000 0.426 735 M N -0.392 119.063 119.600 -0.242 0.000 2.132 735 M HA -0.205 4.276 4.480 0.001 0.000 0.263 735 M C 2.120 178.191 176.300 -0.381 0.000 1.065 735 M CA 1.505 56.676 55.300 -0.216 0.000 1.122 735 M CB -0.017 32.513 32.600 -0.117 0.000 1.365 735 M HN 0.144 nan 8.290 nan 0.000 0.411 736 M N -0.312 118.962 119.600 -0.543 0.000 2.065 736 M HA -0.212 4.269 4.480 0.001 0.000 0.259 736 M C 2.132 177.584 176.300 -1.413 0.000 1.069 736 M CA 1.527 56.213 55.300 -1.023 0.000 1.110 736 M CB -0.517 31.477 32.600 -1.010 0.000 1.328 736 M HN 0.178 nan 8.290 nan 0.000 0.405 737 R N 0.683 120.576 120.500 -1.012 0.000 2.091 737 R HA -0.143 4.197 4.340 0.001 0.000 0.238 737 R C 1.551 177.528 176.300 -0.538 0.000 1.136 737 R CA 1.488 57.174 56.100 -0.691 0.000 0.959 737 R CB -1.236 28.705 30.300 -0.599 0.000 0.856 737 R HN 0.434 nan 8.270 nan 0.000 0.437 738 D N -0.189 119.967 120.400 -0.407 0.000 2.178 738 D HA -0.106 4.535 4.640 0.001 0.000 0.201 738 D C 1.816 178.077 176.300 -0.065 0.000 0.980 738 D CA 0.848 54.784 54.000 -0.107 0.000 0.842 738 D CB -0.323 40.453 40.800 -0.039 0.000 0.948 738 D HN 0.186 nan 8.370 nan 0.000 0.472 739 C N 0.025 119.123 119.300 -0.337 0.000 2.448 739 C HA -0.072 4.389 4.460 0.001 0.000 0.280 739 C C 1.447 176.301 174.990 -0.227 0.000 1.398 739 C CA -0.257 58.593 59.018 -0.279 0.000 1.774 739 C CB -0.853 26.645 27.740 -0.403 0.000 1.888 739 C HN 0.438 nan 8.230 nan 0.000 0.519 740 W N 0.468 121.512 121.300 -0.425 0.000 3.305 740 W HA 0.287 4.947 4.660 0.001 0.000 0.392 740 W C 0.822 177.231 176.519 -0.183 0.000 1.121 740 W CA -0.824 56.050 57.345 -0.785 0.000 1.909 740 W CB -1.526 27.352 29.460 -0.969 0.000 1.065 740 W HN 0.446 nan 8.180 nan 0.000 0.714 741 H N 0.254 119.428 119.070 0.173 0.000 2.815 741 H HA 0.145 4.702 4.556 0.001 0.000 0.350 741 H C 1.332 176.873 175.328 0.355 0.000 1.080 741 H CA 0.997 57.165 56.048 0.200 0.000 1.433 741 H CB 1.466 31.290 29.762 0.104 0.000 1.432 741 H HN 0.053 nan 8.280 nan 0.000 0.592 742 A N 4.487 127.561 122.820 0.424 0.000 1.930 742 A HA -0.056 4.265 4.320 0.001 0.000 0.217 742 A C 1.051 178.770 177.584 0.225 0.000 1.175 742 A CA 0.608 52.844 52.037 0.332 0.000 0.627 742 A CB 0.006 19.147 19.000 0.235 0.000 0.815 742 A HN 0.378 nan 8.150 nan 0.000 0.443 743 V N 1.341 121.373 119.914 0.197 0.000 2.389 743 V HA 0.122 4.242 4.120 0.001 0.000 0.264 743 V C -1.478 174.673 176.094 0.095 0.000 1.049 743 V CA -0.923 61.439 62.300 0.104 0.000 0.932 743 V CB 0.914 32.769 31.823 0.054 0.000 1.011 743 V HN 0.242 nan 8.190 nan 0.000 0.475 744 P HA -0.222 nan 4.420 nan 0.000 0.218 744 P C 1.786 179.098 177.300 0.019 0.000 1.154 744 P CA 1.951 65.082 63.100 0.052 0.000 0.872 744 P CB 0.116 31.819 31.700 0.006 0.000 0.790 745 S N -1.638 114.062 115.700 -0.001 0.000 2.515 745 S HA -0.105 4.365 4.470 0.001 0.000 0.231 745 S C 1.756 176.317 174.600 -0.066 0.000 0.987 745 S CA 0.611 58.796 58.200 -0.025 0.000 0.936 745 S CB -0.914 62.276 63.200 -0.017 0.000 0.766 745 S HN 0.258 nan 8.310 nan 0.000 0.528 746 Q N 0.361 120.100 119.800 -0.101 0.000 2.425 746 Q HA 0.203 4.543 4.340 0.001 0.000 0.204 746 Q C 0.293 176.130 176.000 -0.271 0.000 0.933 746 Q CA 0.116 55.761 55.803 -0.263 0.000 0.939 746 Q CB 0.234 28.700 28.738 -0.453 0.000 1.044 746 Q HN 0.561 nan 8.270 nan 0.000 0.513 747 R N 1.871 122.323 120.500 -0.080 0.000 2.531 747 R HA 0.219 4.560 4.340 0.001 0.000 0.273 747 R C -2.212 174.046 176.300 -0.071 0.000 1.070 747 R CA -1.679 54.415 56.100 -0.009 0.000 1.112 747 R CB 0.075 30.403 30.300 0.047 0.000 1.049 747 R HN -0.008 nan 8.270 nan 0.000 0.508 748 P HA -0.003 nan 4.420 nan 0.000 0.273 748 P C -0.457 176.738 177.300 -0.175 0.000 1.250 748 P CA -0.260 62.776 63.100 -0.107 0.000 0.793 748 P CB 0.558 32.202 31.700 -0.095 0.000 1.011 749 T N -2.904 111.557 114.554 -0.155 0.000 2.927 749 T HA 0.315 4.665 4.350 0.001 0.000 0.281 749 T C 1.048 175.617 174.700 -0.218 0.000 0.998 749 T CA -0.401 61.584 62.100 -0.192 0.000 1.019 749 T CB 0.112 68.933 68.868 -0.079 0.000 1.061 749 T HN 0.077 nan 8.240 nan 0.000 0.518 750 F N 0.365 120.247 119.950 -0.113 0.000 2.269 750 F HA 0.102 4.629 4.527 0.001 0.000 0.301 750 F C 2.519 178.225 175.800 -0.157 0.000 1.082 750 F CA 1.074 58.955 58.000 -0.199 0.000 1.360 750 F CB -0.449 38.425 39.000 -0.210 0.000 1.041 750 F HN 0.655 nan 8.300 nan 0.000 0.512 751 K N 0.334 120.770 120.400 0.060 0.000 2.057 751 K HA -0.198 4.123 4.320 0.001 0.000 0.206 751 K C 1.966 178.574 176.600 0.013 0.000 1.050 751 K CA 1.465 57.769 56.287 0.028 0.000 0.935 751 K CB -0.117 32.393 32.500 0.018 0.000 0.715 751 K HN 0.310 nan 8.250 nan 0.000 0.439 752 Q N 0.486 120.280 119.800 -0.010 0.000 2.079 752 Q HA -0.125 4.216 4.340 0.001 0.000 0.200 752 Q C 2.271 178.269 176.000 -0.004 0.000 0.974 752 Q CA 1.374 57.170 55.803 -0.011 0.000 0.840 752 Q CB -0.094 28.625 28.738 -0.032 0.000 0.898 752 Q HN 0.310 nan 8.270 nan 0.000 0.430 753 L N -0.053 121.152 121.223 -0.030 0.000 2.042 753 L HA -0.213 4.128 4.340 0.001 0.000 0.210 753 L C 2.378 179.272 176.870 0.040 0.000 1.076 753 L CA 0.854 55.684 54.840 -0.017 0.000 0.749 753 L CB -0.499 41.495 42.059 -0.109 0.000 0.893 753 L HN 0.098 nan 8.230 nan 0.000 0.432 754 V N -0.203 119.728 119.914 0.027 0.000 2.343 754 V HA -0.291 3.829 4.120 0.001 0.000 0.247 754 V C 2.384 178.578 176.094 0.167 0.000 1.051 754 V CA 1.912 64.256 62.300 0.073 0.000 1.036 754 V CB -0.401 31.425 31.823 0.005 0.000 0.654 754 V HN 0.468 nan 8.190 nan 0.000 0.451 755 E N -0.479 119.783 120.200 0.104 0.000 2.072 755 E HA -0.208 4.143 4.350 0.001 0.000 0.191 755 E C 2.007 178.661 176.600 0.090 0.000 0.985 755 E CA 1.341 57.800 56.400 0.098 0.000 0.801 755 E CB -0.155 29.580 29.700 0.059 0.000 0.750 755 E HN 0.609 nan 8.360 nan 0.000 0.452 756 D N 0.758 121.203 120.400 0.076 0.000 2.084 756 D HA -0.131 4.510 4.640 0.001 0.000 0.194 756 D C 2.143 178.496 176.300 0.088 0.000 0.990 756 D CA 0.875 54.914 54.000 0.064 0.000 0.826 756 D CB -0.132 40.695 40.800 0.045 0.000 0.971 756 D HN 0.138 nan 8.370 nan 0.000 0.453 757 L N 0.796 122.103 121.223 0.140 0.000 2.083 757 L HA -0.193 4.147 4.340 0.001 0.000 0.209 757 L C 2.197 179.140 176.870 0.122 0.000 1.083 757 L CA 0.927 55.874 54.840 0.179 0.000 0.752 757 L CB -0.263 41.978 42.059 0.304 0.000 0.899 757 L HN -0.049 nan 8.230 nan 0.000 0.433 758 D N 0.111 120.599 120.400 0.147 0.000 2.117 758 D HA -0.232 4.408 4.640 0.001 0.000 0.197 758 D C 2.289 178.554 176.300 -0.058 0.000 0.987 758 D CA 1.241 55.212 54.000 -0.049 0.000 0.829 758 D CB 0.068 40.923 40.800 0.093 0.000 0.961 758 D HN 0.095 nan 8.370 nan 0.000 0.460 759 R N -0.031 120.475 120.500 0.009 0.000 2.070 759 R HA -0.066 4.274 4.340 0.001 0.000 0.233 759 R C 2.588 178.893 176.300 0.009 0.000 1.137 759 R CA 1.229 57.334 56.100 0.007 0.000 0.945 759 R CB -0.395 29.920 30.300 0.024 0.000 0.845 759 R HN 0.237 nan 8.270 nan 0.000 0.430 760 I N 1.034 121.621 120.570 0.028 0.000 2.264 760 I HA -0.293 3.878 4.170 0.001 0.000 0.248 760 I C 2.339 178.475 176.117 0.031 0.000 1.111 760 I CA 0.727 62.058 61.300 0.052 0.000 1.382 760 I CB -0.242 37.803 38.000 0.076 0.000 1.060 760 I HN 0.273 nan 8.210 nan 0.000 0.418 761 L N 0.307 121.512 121.223 -0.030 0.000 2.027 761 L HA -0.164 4.176 4.340 0.001 0.000 0.206 761 L C 2.483 179.313 176.870 -0.068 0.000 1.074 761 L CA 2.127 56.918 54.840 -0.083 0.000 0.745 761 L CB -0.950 40.984 42.059 -0.208 0.000 0.898 761 L HN 0.123 nan 8.230 nan 0.000 0.433 762 T N 0.122 114.628 114.554 -0.080 0.000 2.746 762 T HA -0.161 4.189 4.350 0.001 0.000 0.267 762 T C 1.937 176.629 174.700 -0.014 0.000 1.039 762 T CA 1.857 63.924 62.100 -0.055 0.000 1.142 762 T CB -0.343 68.494 68.868 -0.052 0.000 0.866 762 T HN 0.307 nan 8.240 nan 0.000 0.444 763 L N 0.691 121.917 121.223 0.006 0.000 2.201 763 L HA -0.066 4.275 4.340 0.001 0.000 0.212 763 L C 2.750 179.647 176.870 0.046 0.000 1.105 763 L CA 0.970 55.825 54.840 0.025 0.000 0.775 763 L CB -0.950 41.129 42.059 0.033 0.000 0.913 763 L HN 0.290 nan 8.230 nan 0.000 0.440 764 T N -1.353 113.241 114.554 0.067 0.000 2.896 764 T HA -0.116 4.234 4.350 0.001 0.000 0.263 764 T C 1.960 176.702 174.700 0.069 0.000 1.050 764 T CA 1.607 63.774 62.100 0.111 0.000 1.140 764 T CB -0.107 68.865 68.868 0.173 0.000 0.877 764 T HN 0.299 nan 8.240 nan 0.000 0.457 765 T N 2.511 117.084 114.554 0.032 0.000 2.708 765 T HA -0.038 4.313 4.350 0.001 0.000 0.266 765 T C 1.086 175.796 174.700 0.017 0.000 1.037 765 T CA 0.915 63.024 62.100 0.016 0.000 1.146 765 T CB -0.392 68.471 68.868 -0.009 0.000 0.865 765 T HN 0.504 nan 8.240 nan 0.000 0.435 766 N N 0.000 118.709 118.700 0.014 0.000 1.763 766 N HA 0.000 4.740 4.740 0.001 0.000 0.220 766 N CA 0.000 53.057 53.050 0.012 0.000 0.885 766 N CB 0.000 38.492 38.487 0.008 0.000 1.341 766 N HN 0.000 nan 8.380 nan 0.000 0.667