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 3b2t_1_B DATA FIRST_RESID 458 DATA SEQUENCE PMLAGVSEYE LPEDPKWEFP RDKLTLGKPL XXXXFGQVVM AEAVGIDXXK DATA SEQUENCE PKEAVTVAVK MLKDDATEKD LSDLVSEMEM MKMIGKHKNI INLLGACTQD DATA SEQUENCE GPLYVIVEYA SKGNLREYLR ARRPPXXXXX XXXXXXXXXQ MTFKDLVSCT DATA SEQUENCE YQLARGMEYL ASQKCIHRDL TARNVLVTEN NVMKIADFGL ARDINNIDYY DATA SEQUENCE KKTTNGRLPV KWMAPEALFD RVYTHQSDVW SFGVLMWEIF TLGGSPYPGI DATA SEQUENCE PVEELFKLLK EGHRMDKPAN CTNELYMMMR DCWHAVPSQR PTFKQLVEDL DATA SEQUENCE DRILTLT 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 458 P HA 0.000 nan 4.420 nan 0.000 0.216 458 P C 0.000 177.303 177.300 0.004 0.000 1.155 458 P CA 0.000 63.102 63.100 0.004 0.000 0.800 458 P CB 0.000 31.702 31.700 0.003 0.000 0.726 459 M N 0.938 120.542 119.600 0.006 0.000 2.300 459 M HA 0.421 4.900 4.480 -0.001 0.000 0.348 459 M C 0.290 176.594 176.300 0.007 0.000 1.151 459 M CA -0.535 54.769 55.300 0.007 0.000 1.046 459 M CB 1.041 33.647 32.600 0.009 0.000 1.647 459 M HN 0.329 nan 8.290 nan 0.000 0.451 460 L N 1.750 122.977 121.223 0.007 0.000 2.456 460 L HA 0.518 4.857 4.340 -0.001 0.000 0.257 460 L C 0.773 177.648 176.870 0.008 0.000 1.162 460 L CA -0.688 54.156 54.840 0.006 0.000 0.808 460 L CB 0.645 42.708 42.059 0.006 0.000 1.136 460 L HN 0.777 nan 8.230 nan 0.000 0.466 461 A N 0.469 123.293 122.820 0.006 0.000 2.322 461 A HA 0.519 4.838 4.320 -0.001 0.000 0.269 461 A C 0.972 178.560 177.584 0.006 0.000 1.094 461 A CA 0.288 52.329 52.037 0.006 0.000 0.807 461 A CB 0.379 19.381 19.000 0.003 0.000 1.047 461 A HN 1.070 nan 8.150 nan 0.000 0.487 462 G N 0.096 108.899 108.800 0.006 0.000 2.179 462 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.257 462 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.257 462 G C 0.660 175.566 174.900 0.011 0.000 1.010 462 G CA 0.501 45.603 45.100 0.004 0.000 0.736 462 G HN 1.135 nan 8.290 nan 0.000 0.513 463 V N -0.447 119.478 119.914 0.019 0.000 2.453 463 V HA 0.162 4.282 4.120 -0.001 0.000 0.247 463 V C 1.651 177.772 176.094 0.045 0.000 1.048 463 V CA 2.232 64.548 62.300 0.026 0.000 1.049 463 V CB 0.431 32.269 31.823 0.025 0.000 0.672 463 V HN 0.747 nan 8.190 nan 0.000 0.457 464 S N -0.841 114.892 115.700 0.056 0.000 2.521 464 S HA 0.345 4.814 4.470 -0.001 0.000 0.295 464 S C 0.363 174.993 174.600 0.050 0.000 1.098 464 S CA -0.669 57.594 58.200 0.105 0.000 0.999 464 S CB 1.643 64.935 63.200 0.154 0.000 1.034 464 S HN 0.301 nan 8.310 nan 0.000 0.483 465 E N 2.548 122.735 120.200 -0.021 0.000 2.474 465 E HA 0.116 4.465 4.350 -0.001 0.000 0.195 465 E C -0.507 175.932 176.600 -0.268 0.000 1.039 465 E CA 0.199 56.502 56.400 -0.160 0.000 0.881 465 E CB 0.039 29.591 29.700 -0.247 0.000 0.970 465 E HN 0.647 nan 8.360 nan 0.000 0.486 466 Y N 0.982 121.272 120.300 -0.017 0.000 2.289 466 Y HA 0.090 4.639 4.550 -0.002 0.000 0.332 466 Y C 1.815 177.706 175.900 -0.015 0.000 1.324 466 Y CA 0.151 58.239 58.100 -0.020 0.000 1.478 466 Y CB 0.749 39.193 38.460 -0.027 0.000 1.378 466 Y HN -0.121 nan 8.280 nan 0.000 0.558 467 E N -0.180 120.110 120.200 0.151 0.000 2.474 467 E HA 0.184 4.534 4.350 -0.001 0.000 0.215 467 E C -0.544 176.093 176.600 0.063 0.000 0.867 467 E CA 0.020 56.463 56.400 0.073 0.000 1.135 467 E CB 0.537 30.259 29.700 0.038 0.000 1.147 467 E HN 0.403 nan 8.360 nan 0.000 0.534 468 L N 4.627 125.892 121.223 0.071 0.000 2.416 468 L HA 0.207 4.546 4.340 -0.001 0.000 0.272 468 L C -1.846 175.046 176.870 0.036 0.000 1.161 468 L CA -1.657 53.208 54.840 0.041 0.000 0.845 468 L CB -0.133 41.943 42.059 0.028 0.000 1.119 468 L HN -0.088 nan 8.230 nan 0.000 0.464 469 P HA 0.129 nan 4.420 nan 0.000 0.274 469 P C -0.720 176.599 177.300 0.032 0.000 1.237 469 P CA -0.507 62.611 63.100 0.030 0.000 0.793 469 P CB 0.813 32.529 31.700 0.027 0.000 0.977 470 E N 0.197 120.417 120.200 0.034 0.000 2.373 470 E HA 0.173 4.522 4.350 -0.001 0.000 0.263 470 E C -0.365 176.270 176.600 0.058 0.000 1.073 470 E CA 0.136 56.561 56.400 0.040 0.000 0.894 470 E CB 0.338 30.058 29.700 0.033 0.000 1.008 470 E HN 0.388 nan 8.360 nan 0.000 0.420 471 D N 2.463 122.913 120.400 0.083 0.000 2.752 471 D HA 0.178 4.817 4.640 -0.001 0.000 0.242 471 D C -2.257 174.128 176.300 0.142 0.000 1.295 471 D CA -1.713 52.364 54.000 0.128 0.000 0.846 471 D CB 0.857 41.761 40.800 0.173 0.000 1.454 471 D HN 0.045 nan 8.370 nan 0.000 0.535 472 P HA -0.233 nan 4.420 nan 0.000 0.217 472 P C 1.428 178.752 177.300 0.040 0.000 1.158 472 P CA 1.731 64.863 63.100 0.053 0.000 0.887 472 P CB 0.133 31.847 31.700 0.023 0.000 0.792 473 K N -1.698 118.705 120.400 0.004 0.000 2.211 473 K HA -0.172 4.147 4.320 -0.001 0.000 0.204 473 K C 1.549 178.020 176.600 -0.214 0.000 1.047 473 K CA 1.650 57.855 56.287 -0.136 0.000 0.935 473 K CB -1.069 31.302 32.500 -0.215 0.000 0.728 473 K HN 0.306 nan 8.250 nan 0.000 0.452 474 W N 1.518 122.840 121.300 0.038 0.000 3.177 474 W HA 0.221 4.880 4.660 -0.001 0.000 0.309 474 W C 0.141 176.709 176.519 0.081 0.000 1.224 474 W CA -0.789 56.587 57.345 0.052 0.000 1.718 474 W CB 0.588 30.069 29.460 0.035 0.000 1.078 474 W HN 0.033 nan 8.180 nan 0.000 0.618 475 E N 1.138 121.495 120.200 0.262 0.000 2.344 475 E HA 0.103 4.452 4.350 -0.001 0.000 0.270 475 E C -1.065 175.667 176.600 0.221 0.000 1.021 475 E CA -0.129 56.393 56.400 0.203 0.000 0.887 475 E CB 0.224 29.989 29.700 0.109 0.000 0.997 475 E HN -0.051 nan 8.360 nan 0.000 0.429 476 F N 5.441 125.441 119.950 0.084 0.000 2.480 476 F HA 0.521 5.047 4.527 -0.001 0.000 0.329 476 F C -2.195 173.635 175.800 0.049 0.000 1.091 476 F CA -2.734 55.306 58.000 0.067 0.000 0.972 476 F CB 1.480 40.532 39.000 0.086 0.000 1.150 476 F HN 0.406 nan 8.300 nan 0.000 0.467 477 P HA 0.239 nan 4.420 nan 0.000 0.271 477 P C 0.097 177.257 177.300 -0.232 0.000 1.226 477 P CA 0.072 62.923 63.100 -0.416 0.000 0.765 477 P CB 0.717 32.137 31.700 -0.467 0.000 0.835 478 R N 2.406 122.883 120.500 -0.039 0.000 2.127 478 R HA -0.147 4.192 4.340 -0.001 0.000 0.238 478 R C 1.377 177.711 176.300 0.056 0.000 1.134 478 R CA 1.700 57.846 56.100 0.077 0.000 0.975 478 R CB -0.393 29.941 30.300 0.057 0.000 0.865 478 R HN 0.619 nan 8.270 nan 0.000 0.447 479 D N 0.243 120.633 120.400 -0.017 0.000 2.371 479 D HA -0.124 4.516 4.640 -0.001 0.000 0.221 479 D C 0.930 177.227 176.300 -0.005 0.000 0.986 479 D CA 0.830 54.824 54.000 -0.009 0.000 0.899 479 D CB 0.056 40.839 40.800 -0.029 0.000 0.902 479 D HN 0.015 nan 8.370 nan 0.000 0.530 480 K N -0.318 120.066 120.400 -0.027 0.000 2.358 480 K HA 0.199 4.518 4.320 -0.001 0.000 0.197 480 K C 0.067 176.834 176.600 0.278 0.000 1.025 480 K CA -0.409 55.902 56.287 0.040 0.000 1.104 480 K CB 0.891 33.284 32.500 -0.179 0.000 0.855 480 K HN 0.190 nan 8.250 nan 0.000 0.531 481 L N 0.965 122.355 121.223 0.278 0.000 2.313 481 L HA 0.322 4.661 4.340 -0.001 0.000 0.283 481 L C -0.971 175.956 176.870 0.095 0.000 1.013 481 L CA 0.067 55.055 54.840 0.247 0.000 0.816 481 L CB 1.952 44.191 42.059 0.301 0.000 1.236 481 L HN -0.136 nan 8.230 nan 0.000 0.419 482 T N 6.184 120.760 114.554 0.035 0.000 2.809 482 T HA 0.482 4.831 4.350 -0.001 0.000 0.296 482 T C -0.082 174.586 174.700 -0.052 0.000 1.015 482 T CA -0.384 61.715 62.100 -0.002 0.000 0.954 482 T CB 0.506 69.374 68.868 -0.001 0.000 0.950 482 T HN 0.396 nan 8.240 nan 0.000 0.450 483 L N 2.921 124.099 121.223 -0.074 0.000 2.380 483 L HA 0.556 4.895 4.340 -0.001 0.000 0.273 483 L C 1.200 178.020 176.870 -0.083 0.000 1.138 483 L CA -0.170 54.599 54.840 -0.117 0.000 0.832 483 L CB 0.484 42.453 42.059 -0.150 0.000 1.124 483 L HN 0.764 nan 8.230 nan 0.000 0.454 484 G N 2.408 111.152 108.800 -0.094 0.000 3.175 484 G HA2 0.356 4.315 3.960 -0.001 0.000 0.153 484 G HA3 0.356 4.315 3.960 -0.001 0.000 0.153 484 G C -0.820 174.042 174.900 -0.064 0.000 1.216 484 G CA -0.663 44.391 45.100 -0.076 0.000 0.943 484 G HN 0.645 nan 8.290 nan 0.000 0.611 485 K N 0.607 120.972 120.400 -0.059 0.000 2.326 485 K HA 0.409 4.728 4.320 -0.001 0.000 0.275 485 K C -2.700 173.879 176.600 -0.035 0.000 1.018 485 K CA -0.900 55.363 56.287 -0.039 0.000 0.962 485 K CB 1.070 33.552 32.500 -0.030 0.000 0.953 485 K HN 0.023 nan 8.250 nan 0.000 0.475 486 P HA 0.047 nan 4.420 nan 0.000 0.269 486 P C -0.752 176.551 177.300 0.006 0.000 1.215 486 P CA -0.143 62.952 63.100 -0.009 0.000 0.780 486 P CB 0.545 32.244 31.700 -0.002 0.000 0.898 493 G N -0.334 108.472 108.800 0.009 0.000 2.335 493 G HA2 0.603 4.562 3.960 -0.001 0.000 0.291 493 G HA3 0.603 4.562 3.960 -0.001 0.000 0.291 493 G C -1.696 173.216 174.900 0.019 0.000 1.261 493 G CA 0.405 45.517 45.100 0.020 0.000 0.871 493 G HN 1.414 nan 8.290 nan 0.000 0.491 494 Q N -1.233 118.582 119.800 0.025 0.000 2.379 494 Q HA 0.755 5.094 4.340 -0.001 0.000 0.278 494 Q C -1.627 174.383 176.000 0.015 0.000 1.068 494 Q CA -1.048 54.766 55.803 0.019 0.000 0.816 494 Q CB 2.787 31.536 28.738 0.019 0.000 1.387 494 Q HN 0.595 nan 8.270 nan 0.000 0.413 495 V N 1.827 121.747 119.914 0.010 0.000 2.555 495 V HA 0.723 4.842 4.120 -0.001 0.000 0.302 495 V C -0.162 175.929 176.094 -0.005 0.000 1.038 495 V CA -0.630 61.673 62.300 0.006 0.000 0.887 495 V CB 1.452 33.287 31.823 0.020 0.000 0.991 495 V HN 0.726 nan 8.190 nan 0.000 0.434 496 V N 2.081 121.976 119.914 -0.032 0.000 2.962 496 V HA 0.671 4.791 4.120 -0.001 0.000 0.313 496 V C -0.332 175.717 176.094 -0.075 0.000 1.099 496 V CA -0.965 61.305 62.300 -0.050 0.000 0.971 496 V CB 2.111 33.889 31.823 -0.076 0.000 1.028 496 V HN 0.780 nan 8.190 nan 0.000 0.430 497 M N 2.535 122.076 119.600 -0.098 0.000 2.226 497 M HA 0.733 5.212 4.480 -0.001 0.000 0.324 497 M C 0.171 176.370 176.300 -0.169 0.000 1.112 497 M CA 0.541 55.732 55.300 -0.182 0.000 1.176 497 M CB 1.439 33.882 32.600 -0.261 0.000 1.430 497 M HN 1.203 nan 8.290 nan 0.000 0.462 498 A N 1.303 124.009 122.820 -0.189 0.000 2.586 498 A HA 0.661 4.980 4.320 -0.001 0.000 0.290 498 A C -1.661 175.840 177.584 -0.138 0.000 1.086 498 A CA -0.887 51.060 52.037 -0.151 0.000 0.665 498 A CB 1.582 20.488 19.000 -0.156 0.000 1.279 498 A HN 0.603 nan 8.150 nan 0.000 0.423 499 E N 0.295 120.440 120.200 -0.092 0.000 2.176 499 E HA 0.620 4.969 4.350 -0.001 0.000 0.267 499 E C -0.751 175.833 176.600 -0.025 0.000 0.893 499 E CA -0.386 55.976 56.400 -0.062 0.000 0.761 499 E CB 1.943 31.620 29.700 -0.038 0.000 1.133 499 E HN 0.954 nan 8.360 nan 0.000 0.409 500 A N 3.207 126.006 122.820 -0.035 0.000 2.285 500 A HA 0.454 4.774 4.320 -0.001 0.000 0.310 500 A C -0.327 177.339 177.584 0.136 0.000 1.266 500 A CA -0.678 51.364 52.037 0.008 0.000 0.832 500 A CB 0.605 19.406 19.000 -0.333 0.000 1.163 500 A HN 0.328 nan 8.150 nan 0.000 0.499 501 V N 2.532 122.602 119.914 0.260 0.000 2.455 501 V HA 0.496 4.616 4.120 -0.001 0.000 0.273 501 V C 1.470 177.717 176.094 0.254 0.000 1.045 501 V CA 1.285 63.698 62.300 0.189 0.000 0.976 501 V CB 0.463 32.355 31.823 0.114 0.000 0.993 501 V HN 1.846 nan 8.190 nan 0.000 0.475 502 G N 4.272 113.173 108.800 0.168 0.000 2.159 502 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.256 502 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.256 502 G C 0.779 175.821 174.900 0.236 0.000 0.977 502 G CA 0.487 45.681 45.100 0.157 0.000 0.652 502 G HN 0.729 nan 8.290 nan 0.000 0.531 503 I N 0.800 121.530 120.570 0.266 0.000 2.676 503 I HA 0.195 4.364 4.170 -0.001 0.000 0.259 503 I C 1.723 177.889 176.117 0.081 0.000 1.194 503 I CA 1.546 62.958 61.300 0.186 0.000 1.473 503 I CB -0.278 37.625 38.000 -0.162 0.000 1.096 503 I HN 0.483 nan 8.210 nan 0.000 0.443 508 P HA -0.057 nan 4.420 nan 0.000 0.234 508 P C 0.308 177.625 177.300 0.028 0.000 1.167 508 P CA 0.984 64.100 63.100 0.027 0.000 0.763 508 P CB 0.324 32.031 31.700 0.012 0.000 0.835 509 K N -0.642 119.772 120.400 0.023 0.000 2.380 509 K HA 0.149 4.468 4.320 -0.001 0.000 0.198 509 K C 0.956 177.572 176.600 0.026 0.000 1.070 509 K CA 0.120 56.419 56.287 0.021 0.000 1.040 509 K CB 0.719 33.226 32.500 0.012 0.000 0.903 509 K HN 0.106 nan 8.250 nan 0.000 0.549 510 E N 1.351 121.568 120.200 0.028 0.000 2.289 510 E HA 0.489 4.838 4.350 -0.001 0.000 0.278 510 E C -0.654 175.967 176.600 0.035 0.000 1.032 510 E CA -0.389 56.026 56.400 0.025 0.000 0.854 510 E CB 0.918 30.630 29.700 0.020 0.000 1.046 510 E HN 0.310 nan 8.360 nan 0.000 0.409 511 A N 1.947 124.783 122.820 0.026 0.000 2.276 511 A HA 0.588 4.907 4.320 -0.001 0.000 0.300 511 A C 0.428 178.016 177.584 0.007 0.000 1.235 511 A CA 0.058 52.110 52.037 0.026 0.000 0.867 511 A CB 0.064 19.075 19.000 0.018 0.000 1.137 511 A HN 1.669 nan 8.150 nan 0.000 0.527 512 V N 1.221 121.134 119.914 -0.001 0.000 2.630 512 V HA 0.725 4.844 4.120 -0.001 0.000 0.305 512 V C 0.135 176.203 176.094 -0.043 0.000 1.046 512 V CA -0.436 61.855 62.300 -0.015 0.000 0.934 512 V CB 1.373 33.190 31.823 -0.010 0.000 1.003 512 V HN 0.701 nan 8.190 nan 0.000 0.451 513 T N 4.943 119.470 114.554 -0.046 0.000 2.814 513 T HA 0.567 4.916 4.350 -0.001 0.000 0.297 513 T C 0.072 174.728 174.700 -0.074 0.000 0.956 513 T CA 0.233 62.269 62.100 -0.107 0.000 1.123 513 T CB 0.708 69.488 68.868 -0.147 0.000 0.902 513 T HN 1.369 nan 8.240 nan 0.000 0.528 514 V N 0.196 120.039 119.914 -0.118 0.000 3.156 514 V HA 1.038 5.157 4.120 -0.001 0.000 0.310 514 V C -0.674 175.385 176.094 -0.058 0.000 1.234 514 V CA -1.607 60.666 62.300 -0.045 0.000 1.065 514 V CB 1.647 33.415 31.823 -0.091 0.000 1.088 514 V HN 0.931 nan 8.190 nan 0.000 0.451 515 A N 0.468 123.302 122.820 0.023 0.000 2.350 515 A HA 0.905 5.225 4.320 -0.001 0.000 0.324 515 A C -0.865 176.703 177.584 -0.028 0.000 1.118 515 A CA -0.717 51.337 52.037 0.028 0.000 0.783 515 A CB 1.717 20.793 19.000 0.127 0.000 1.236 515 A HN 1.427 nan 8.150 nan 0.000 0.457 516 V N 2.416 122.295 119.914 -0.059 0.000 2.483 516 V HA 0.389 4.508 4.120 -0.001 0.000 0.297 516 V C -0.037 176.032 176.094 -0.043 0.000 1.027 516 V CA -0.657 61.593 62.300 -0.083 0.000 0.855 516 V CB 1.639 33.336 31.823 -0.210 0.000 0.995 516 V HN 0.930 nan 8.190 nan 0.000 0.424 517 K N 6.333 126.736 120.400 0.006 0.000 2.156 517 K HA 0.850 5.170 4.320 -0.001 0.000 0.271 517 K C -0.536 176.115 176.600 0.086 0.000 0.995 517 K CA -0.488 55.818 56.287 0.032 0.000 0.890 517 K CB 1.179 33.698 32.500 0.032 0.000 1.073 517 K HN 0.845 nan 8.250 nan 0.000 0.454 518 M N 2.092 121.749 119.600 0.095 0.000 2.813 518 M HA 0.413 4.893 4.480 -0.001 0.000 0.270 518 M C -1.536 174.827 176.300 0.104 0.000 1.267 518 M CA -1.130 54.270 55.300 0.166 0.000 0.822 518 M CB 1.126 33.899 32.600 0.287 0.000 1.671 518 M HN 0.291 nan 8.290 nan 0.000 0.468 519 L N 1.508 122.793 121.223 0.103 0.000 2.421 519 L HA 0.529 4.869 4.340 -0.001 0.000 0.263 519 L C 0.055 176.965 176.870 0.067 0.000 1.122 519 L CA -0.705 54.174 54.840 0.066 0.000 0.804 519 L CB 1.044 43.134 42.059 0.052 0.000 1.150 519 L HN 0.706 nan 8.230 nan 0.000 0.457 520 K N 0.411 120.838 120.400 0.046 0.000 2.177 520 K HA 0.114 4.433 4.320 -0.001 0.000 0.238 520 K C 0.536 177.157 176.600 0.035 0.000 1.015 520 K CA -0.659 55.651 56.287 0.040 0.000 0.922 520 K CB 0.808 33.325 32.500 0.028 0.000 1.127 520 K HN 0.618 nan 8.250 nan 0.000 0.469 521 D N 0.421 120.840 120.400 0.031 0.000 2.264 521 D HA -0.176 4.463 4.640 -0.001 0.000 0.208 521 D C 0.537 176.848 176.300 0.019 0.000 0.966 521 D CA 1.136 55.152 54.000 0.026 0.000 0.864 521 D CB -0.148 40.666 40.800 0.024 0.000 0.933 521 D HN 0.567 nan 8.370 nan 0.000 0.499 522 D N 0.334 120.744 120.400 0.017 0.000 2.460 522 D HA 0.249 4.888 4.640 -0.001 0.000 0.229 522 D C 0.286 176.592 176.300 0.010 0.000 1.170 522 D CA -0.570 53.437 54.000 0.012 0.000 0.827 522 D CB -0.499 40.307 40.800 0.010 0.000 0.973 522 D HN 0.261 nan 8.370 nan 0.000 0.496 523 A N 0.792 123.620 122.820 0.014 0.000 2.531 523 A HA 0.439 4.758 4.320 -0.001 0.000 0.236 523 A C 0.944 178.532 177.584 0.006 0.000 1.062 523 A CA 0.144 52.188 52.037 0.012 0.000 0.760 523 A CB -0.014 18.997 19.000 0.018 0.000 0.995 523 A HN 0.420 nan 8.150 nan 0.000 0.501 524 T N -0.387 114.169 114.554 0.003 0.000 2.923 524 T HA 0.452 4.801 4.350 -0.001 0.000 0.281 524 T C 0.681 175.380 174.700 -0.002 0.000 0.995 524 T CA -0.172 61.927 62.100 -0.001 0.000 0.985 524 T CB 1.044 69.910 68.868 -0.003 0.000 1.114 524 T HN 0.625 nan 8.240 nan 0.000 0.548 525 E N -0.136 120.062 120.200 -0.004 0.000 2.204 525 E HA -0.079 4.270 4.350 -0.001 0.000 0.194 525 E C 2.073 178.669 176.600 -0.007 0.000 0.989 525 E CA 0.748 57.145 56.400 -0.005 0.000 0.824 525 E CB 0.007 29.704 29.700 -0.006 0.000 0.756 525 E HN 0.546 nan 8.360 nan 0.000 0.477 526 K N 0.708 121.102 120.400 -0.010 0.000 2.057 526 K HA -0.145 4.174 4.320 -0.001 0.000 0.206 526 K C 1.595 178.187 176.600 -0.014 0.000 1.050 526 K CA 1.219 57.497 56.287 -0.015 0.000 0.935 526 K CB -0.005 32.484 32.500 -0.018 0.000 0.715 526 K HN 0.089 nan 8.250 nan 0.000 0.439 527 D N 1.179 121.573 120.400 -0.009 0.000 2.097 527 D HA -0.171 4.469 4.640 -0.001 0.000 0.195 527 D C 1.877 178.176 176.300 -0.002 0.000 0.989 527 D CA 0.825 54.821 54.000 -0.006 0.000 0.827 527 D CB -0.230 40.571 40.800 0.001 0.000 0.966 527 D HN 0.040 nan 8.370 nan 0.000 0.456 528 L N 1.198 122.421 121.223 0.001 0.000 2.017 528 L HA -0.154 4.185 4.340 -0.001 0.000 0.208 528 L C 2.270 179.139 176.870 -0.002 0.000 1.073 528 L CA 2.101 56.944 54.840 0.005 0.000 0.745 528 L CB -0.973 41.090 42.059 0.007 0.000 0.894 528 L HN 0.046 nan 8.230 nan 0.000 0.432 529 S N -1.623 114.073 115.700 -0.007 0.000 2.402 529 S HA -0.163 4.307 4.470 -0.001 0.000 0.229 529 S C 1.706 176.294 174.600 -0.020 0.000 1.021 529 S CA 1.047 59.240 58.200 -0.012 0.000 0.974 529 S CB -0.756 62.435 63.200 -0.014 0.000 0.800 529 S HN 0.512 nan 8.310 nan 0.000 0.484 530 D N 1.500 121.887 120.400 -0.022 0.000 2.097 530 D HA 0.007 4.646 4.640 -0.001 0.000 0.197 530 D C 1.884 178.170 176.300 -0.023 0.000 0.984 530 D CA 0.807 54.788 54.000 -0.030 0.000 0.826 530 D CB -0.551 40.229 40.800 -0.033 0.000 0.973 530 D HN 0.342 nan 8.370 nan 0.000 0.460 531 L N 0.596 121.812 121.223 -0.012 0.000 2.046 531 L HA -0.125 4.214 4.340 -0.001 0.000 0.208 531 L C 2.199 179.060 176.870 -0.015 0.000 1.077 531 L CA 1.293 56.130 54.840 -0.005 0.000 0.747 531 L CB -0.457 41.608 42.059 0.010 0.000 0.896 531 L HN -0.118 nan 8.230 nan 0.000 0.432 532 V N -1.351 118.554 119.914 -0.016 0.000 2.343 532 V HA -0.257 3.862 4.120 -0.001 0.000 0.247 532 V C 2.735 178.806 176.094 -0.039 0.000 1.051 532 V CA 1.775 64.060 62.300 -0.025 0.000 1.036 532 V CB -0.609 31.205 31.823 -0.016 0.000 0.654 532 V HN 0.601 nan 8.190 nan 0.000 0.451 533 S N -0.680 115.000 115.700 -0.034 0.000 2.382 533 S HA -0.270 4.199 4.470 -0.001 0.000 0.228 533 S C 2.075 176.647 174.600 -0.046 0.000 1.027 533 S CA 2.050 60.225 58.200 -0.041 0.000 0.991 533 S CB -0.225 62.950 63.200 -0.042 0.000 0.823 533 S HN 0.746 nan 8.310 nan 0.000 0.469 534 E N 0.322 120.503 120.200 -0.032 0.000 2.051 534 E HA -0.206 4.143 4.350 -0.001 0.000 0.192 534 E C 2.166 178.725 176.600 -0.069 0.000 0.991 534 E CA 1.448 57.842 56.400 -0.010 0.000 0.799 534 E CB -0.324 29.387 29.700 0.019 0.000 0.748 534 E HN 0.657 nan 8.360 nan 0.000 0.449 535 M N 0.503 120.049 119.600 -0.090 0.000 2.080 535 M HA -0.224 4.255 4.480 -0.001 0.000 0.260 535 M C 1.820 177.992 176.300 -0.213 0.000 1.068 535 M CA 1.925 57.127 55.300 -0.162 0.000 1.109 535 M CB -0.045 32.475 32.600 -0.133 0.000 1.342 535 M HN 0.097 nan 8.290 nan 0.000 0.405 536 E N -0.084 120.027 120.200 -0.147 0.000 2.077 536 E HA -0.259 4.091 4.350 -0.001 0.000 0.193 536 E C 1.896 178.407 176.600 -0.147 0.000 0.989 536 E CA 1.719 58.036 56.400 -0.138 0.000 0.800 536 E CB -0.268 29.385 29.700 -0.078 0.000 0.746 536 E HN 0.476 nan 8.360 nan 0.000 0.452 537 M N 0.244 119.761 119.600 -0.137 0.000 2.175 537 M HA -0.101 4.378 4.480 -0.001 0.000 0.264 537 M C 1.970 178.106 176.300 -0.273 0.000 1.063 537 M CA 1.574 56.780 55.300 -0.156 0.000 1.119 537 M CB -0.029 32.508 32.600 -0.105 0.000 1.377 537 M HN 0.058 nan 8.290 nan 0.000 0.415 538 M N -0.747 118.651 119.600 -0.336 0.000 2.213 538 M HA -0.238 4.242 4.480 -0.001 0.000 0.263 538 M C 1.895 178.010 176.300 -0.308 0.000 1.062 538 M CA 1.594 56.649 55.300 -0.409 0.000 1.105 538 M CB -0.403 31.976 32.600 -0.369 0.000 1.385 538 M HN 0.181 nan 8.290 nan 0.000 0.417 539 K N 0.031 120.239 120.400 -0.320 0.000 2.057 539 K HA -0.103 4.216 4.320 -0.001 0.000 0.206 539 K C 2.015 178.577 176.600 -0.064 0.000 1.050 539 K CA 1.279 57.424 56.287 -0.237 0.000 0.935 539 K CB -0.211 32.111 32.500 -0.296 0.000 0.715 539 K HN 0.354 nan 8.250 nan 0.000 0.439 540 M N 1.031 120.579 119.600 -0.088 0.000 2.086 540 M HA -0.160 4.319 4.480 -0.001 0.000 0.261 540 M C 1.963 178.241 176.300 -0.036 0.000 1.067 540 M CA 1.669 56.944 55.300 -0.042 0.000 1.116 540 M CB -0.053 32.517 32.600 -0.050 0.000 1.348 540 M HN 0.079 nan 8.290 nan 0.000 0.407 541 I N 0.520 121.039 120.570 -0.086 0.000 2.226 541 I HA -0.089 4.080 4.170 -0.001 0.000 0.245 541 I C 1.336 177.526 176.117 0.121 0.000 1.100 541 I CA 0.965 62.231 61.300 -0.055 0.000 1.374 541 I CB -0.977 36.925 38.000 -0.164 0.000 1.057 541 I HN 0.639 nan 8.210 nan 0.000 0.413 542 G N 1.173 110.034 108.800 0.102 0.000 2.757 542 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.638 542 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.638 542 G C -0.296 174.706 174.900 0.170 0.000 1.344 542 G CA -0.398 44.814 45.100 0.187 0.000 0.855 542 G HN 0.339 nan 8.290 nan 0.000 0.537 543 K N 0.197 120.663 120.400 0.111 0.000 2.270 543 K HA 0.501 4.820 4.320 -0.001 0.000 0.276 543 K C -0.326 176.196 176.600 -0.130 0.000 1.023 543 K CA -0.532 55.766 56.287 0.018 0.000 0.955 543 K CB 0.516 33.024 32.500 0.014 0.000 0.975 543 K HN 0.840 nan 8.250 nan 0.000 0.471 544 H N 2.679 121.603 119.070 -0.244 0.000 3.085 544 H HA 0.069 4.624 4.556 -0.001 0.000 0.356 544 H C -0.184 175.029 175.328 -0.191 0.000 1.178 544 H CA -0.480 55.342 56.048 -0.377 0.000 1.214 544 H CB 1.964 31.352 29.762 -0.624 0.000 1.881 544 H HN 0.671 nan 8.280 nan 0.000 0.538 545 K N 2.668 122.753 120.400 -0.525 0.000 2.160 545 K HA -0.100 4.219 4.320 -0.001 0.000 0.206 545 K C 0.245 176.841 176.600 -0.006 0.000 1.047 545 K CA 1.961 58.107 56.287 -0.234 0.000 0.930 545 K CB -0.005 32.314 32.500 -0.301 0.000 0.720 545 K HN 0.545 nan 8.250 nan 0.000 0.450 546 N N -0.485 118.374 118.700 0.266 0.000 2.321 546 N HA 0.272 5.011 4.740 -0.001 0.000 0.242 546 N C -1.049 174.549 175.510 0.145 0.000 1.141 546 N CA -0.106 53.048 53.050 0.174 0.000 0.864 546 N CB 0.644 39.215 38.487 0.140 0.000 1.100 546 N HN 0.053 nan 8.380 nan 0.000 0.510 547 I N 0.690 121.357 120.570 0.161 0.000 2.533 547 I HA 0.293 4.462 4.170 -0.001 0.000 0.290 547 I C -0.325 175.869 176.117 0.128 0.000 1.056 547 I CA -1.012 60.393 61.300 0.176 0.000 1.057 547 I CB 2.507 40.617 38.000 0.183 0.000 1.240 547 I HN 0.039 nan 8.210 nan 0.000 0.423 548 I N 6.152 126.816 120.570 0.157 0.000 2.741 548 I HA -0.077 4.092 4.170 -0.001 0.000 0.288 548 I C -0.169 175.993 176.117 0.075 0.000 1.192 548 I CA 0.139 61.500 61.300 0.102 0.000 1.426 548 I CB 0.277 38.349 38.000 0.119 0.000 1.367 548 I HN 0.705 nan 8.210 nan 0.000 0.563 549 N N 7.116 125.843 118.700 0.045 0.000 2.498 549 N HA 0.332 5.071 4.740 -0.001 0.000 0.287 549 N C -0.746 174.784 175.510 0.034 0.000 1.097 549 N CA -0.797 52.276 53.050 0.037 0.000 0.973 549 N CB 1.384 39.901 38.487 0.048 0.000 1.153 549 N HN 0.518 nan 8.380 nan 0.000 0.472 550 L N 1.558 122.788 121.223 0.011 0.000 2.331 550 L HA 0.298 4.637 4.340 -0.001 0.000 0.278 550 L C 0.048 177.022 176.870 0.173 0.000 1.106 550 L CA 0.128 54.953 54.840 -0.025 0.000 0.824 550 L CB 0.265 42.153 42.059 -0.284 0.000 1.142 550 L HN 0.806 nan 8.230 nan 0.000 0.443 551 L N 4.429 125.746 121.223 0.155 0.000 2.537 551 L HA 0.557 4.896 4.340 -0.001 0.000 0.224 551 L C 0.942 177.994 176.870 0.303 0.000 1.065 551 L CA 0.384 55.347 54.840 0.206 0.000 0.860 551 L CB 0.008 42.087 42.059 0.034 0.000 1.086 551 L HN 0.838 nan 8.230 nan 0.000 0.482 552 G N -0.497 108.457 108.800 0.256 0.000 2.320 552 G HA2 0.630 4.589 3.960 -0.001 0.000 0.296 552 G HA3 0.630 4.589 3.960 -0.001 0.000 0.296 552 G C -2.220 172.796 174.900 0.193 0.000 1.306 552 G CA 0.098 45.398 45.100 0.333 0.000 0.836 552 G HN 0.093 nan 8.290 nan 0.000 0.517 553 A N -1.585 121.380 122.820 0.243 0.000 2.589 553 A HA 0.649 4.968 4.320 -0.001 0.000 0.296 553 A C -1.051 176.655 177.584 0.203 0.000 1.062 553 A CA -0.307 51.831 52.037 0.169 0.000 0.686 553 A CB 1.122 20.172 19.000 0.083 0.000 1.282 553 A HN 1.661 nan 8.150 nan 0.000 0.404 554 C N 2.123 121.527 119.300 0.175 0.000 2.264 554 C HA 0.627 5.086 4.460 -0.001 0.000 0.322 554 C C 1.552 176.528 174.990 -0.024 0.000 1.210 554 C CA 0.328 59.409 59.018 0.105 0.000 1.539 554 C CB -0.185 27.642 27.740 0.146 0.000 2.167 554 C HN 0.988 nan 8.230 nan 0.000 0.463 555 T N -1.293 113.239 114.554 -0.037 0.000 2.975 555 T HA 0.135 4.484 4.350 -0.001 0.000 0.257 555 T C 0.300 174.922 174.700 -0.131 0.000 1.003 555 T CA 0.162 62.219 62.100 -0.072 0.000 0.932 555 T CB 0.212 69.072 68.868 -0.013 0.000 1.087 555 T HN 0.571 nan 8.240 nan 0.000 0.512 556 Q N 1.711 121.421 119.800 -0.150 0.000 2.274 556 Q HA 0.354 4.693 4.340 -0.001 0.000 0.260 556 Q C -0.513 175.273 176.000 -0.356 0.000 0.974 556 Q CA -0.263 55.428 55.803 -0.187 0.000 0.876 556 Q CB 1.264 29.950 28.738 -0.087 0.000 1.297 556 Q HN 0.258 nan 8.270 nan 0.000 0.446 557 D N 0.636 120.746 120.400 -0.482 0.000 2.751 557 D HA -0.172 4.467 4.640 -0.001 0.000 0.233 557 D C 0.241 176.052 176.300 -0.816 0.000 1.149 557 D CA 1.763 55.435 54.000 -0.548 0.000 0.682 557 D CB -1.004 39.688 40.800 -0.180 0.000 1.068 557 D HN 0.849 nan 8.370 nan 0.000 0.429 558 G N -1.453 106.429 108.800 -1.530 0.000 2.315 558 G HA2 0.412 4.371 3.960 -0.001 0.000 0.294 558 G HA3 0.412 4.371 3.960 -0.001 0.000 0.294 558 G C -3.114 171.415 174.900 -0.619 0.000 1.300 558 G CA -0.743 43.872 45.100 -0.809 0.000 0.843 558 G HN -0.014 nan 8.290 nan 0.000 0.527 559 P HA 0.311 nan 4.420 nan 0.000 0.268 559 P C -0.272 176.710 177.300 -0.531 0.000 1.208 559 P CA -0.251 62.643 63.100 -0.344 0.000 0.777 559 P CB 1.149 32.639 31.700 -0.350 0.000 0.875 560 L N 4.019 125.090 121.223 -0.254 0.000 2.361 560 L HA 0.248 4.587 4.340 -0.001 0.000 0.278 560 L C -1.063 175.789 176.870 -0.029 0.000 1.113 560 L CA -0.029 54.724 54.840 -0.146 0.000 0.849 560 L CB -0.877 41.165 42.059 -0.029 0.000 1.155 560 L HN 0.168 nan 8.230 nan 0.000 0.452 561 Y N 4.525 124.830 120.300 0.008 0.000 2.331 561 Y HA 0.503 5.052 4.550 -0.002 0.000 0.334 561 Y C -0.297 175.605 175.900 0.004 0.000 0.960 561 Y CA -1.226 56.880 58.100 0.011 0.000 1.130 561 Y CB 1.896 40.371 38.460 0.024 0.000 1.164 561 Y HN 0.272 nan 8.280 nan 0.000 0.458 562 V N 6.039 126.043 119.914 0.150 0.000 2.347 562 V HA 0.390 4.509 4.120 -0.001 0.000 0.280 562 V C 0.034 176.147 176.094 0.031 0.000 1.021 562 V CA -0.710 61.624 62.300 0.058 0.000 0.847 562 V CB 0.939 32.774 31.823 0.019 0.000 0.990 562 V HN 0.543 nan 8.190 nan 0.000 0.444 563 I N 6.697 127.274 120.570 0.011 0.000 2.315 563 I HA 0.558 4.727 4.170 -0.001 0.000 0.291 563 I C 0.014 176.117 176.117 -0.023 0.000 1.006 563 I CA -0.434 60.844 61.300 -0.036 0.000 1.265 563 I CB 1.356 39.290 38.000 -0.110 0.000 1.387 563 I HN 0.519 nan 8.210 nan 0.000 0.475 564 V N 1.797 121.704 119.914 -0.012 0.000 3.141 564 V HA 0.521 4.641 4.120 -0.001 0.000 0.312 564 V C -0.201 175.910 176.094 0.029 0.000 1.157 564 V CA -1.029 61.278 62.300 0.012 0.000 1.041 564 V CB 1.774 33.611 31.823 0.024 0.000 1.071 564 V HN 0.805 nan 8.190 nan 0.000 0.441 565 E N 0.804 121.027 120.200 0.039 0.000 2.452 565 E HA 0.058 4.407 4.350 -0.001 0.000 0.261 565 E C -1.421 175.230 176.600 0.086 0.000 0.987 565 E CA -0.254 56.177 56.400 0.052 0.000 0.926 565 E CB 0.451 30.169 29.700 0.030 0.000 0.934 565 E HN 0.776 nan 8.360 nan 0.000 0.452 566 Y N 3.373 123.658 120.300 -0.025 0.000 2.316 566 Y HA 0.431 4.980 4.550 -0.002 0.000 0.331 566 Y C -0.768 175.120 175.900 -0.020 0.000 1.083 566 Y CA -0.852 57.233 58.100 -0.024 0.000 1.206 566 Y CB 1.092 39.535 38.460 -0.028 0.000 1.195 566 Y HN 0.479 nan 8.280 nan 0.000 0.497 567 A N 4.581 127.029 122.820 -0.621 0.000 2.322 567 A HA 0.384 4.703 4.320 -0.001 0.000 0.327 567 A C 0.876 177.940 177.584 -0.867 0.000 1.394 567 A CA -0.039 51.666 52.037 -0.553 0.000 0.921 567 A CB -0.230 18.598 19.000 -0.287 0.000 1.153 567 A HN 0.992 nan 8.150 nan 0.000 0.523 568 S N 2.266 117.458 115.700 -0.846 0.000 2.469 568 S HA -0.138 4.331 4.470 -0.001 0.000 0.238 568 S C 1.092 175.571 174.600 -0.202 0.000 0.998 568 S CA 1.339 59.215 58.200 -0.541 0.000 0.957 568 S CB -0.240 62.882 63.200 -0.131 0.000 0.764 568 S HN 0.686 nan 8.310 nan 0.000 0.514 569 K N 1.490 121.788 120.400 -0.169 0.000 2.387 569 K HA 0.350 4.669 4.320 -0.001 0.000 0.198 569 K C 1.196 177.789 176.600 -0.011 0.000 1.022 569 K CA 0.268 56.538 56.287 -0.028 0.000 1.128 569 K CB 0.063 32.584 32.500 0.035 0.000 0.853 569 K HN 0.511 nan 8.250 nan 0.000 0.523 570 G N 2.671 111.421 108.800 -0.084 0.000 2.645 570 G HA2 -0.316 3.643 3.960 -0.001 0.000 0.239 570 G HA3 -0.316 3.643 3.960 -0.001 0.000 0.239 570 G C -0.485 174.386 174.900 -0.049 0.000 1.331 570 G CA -0.223 44.852 45.100 -0.041 0.000 0.890 570 G HN 0.550 nan 8.290 nan 0.000 0.572 571 N N -0.646 118.045 118.700 -0.015 0.000 2.467 571 N HA 0.463 5.202 4.740 -0.001 0.000 0.262 571 N C 1.334 176.849 175.510 0.008 0.000 1.234 571 N CA -0.003 53.032 53.050 -0.024 0.000 0.952 571 N CB 0.968 39.445 38.487 -0.016 0.000 1.158 571 N HN 0.926 nan 8.380 nan 0.000 0.463 572 L N 0.529 121.741 121.223 -0.020 0.000 2.083 572 L HA -0.047 4.293 4.340 -0.001 0.000 0.209 572 L C 2.478 179.411 176.870 0.104 0.000 1.083 572 L CA 1.699 56.551 54.840 0.020 0.000 0.752 572 L CB -0.836 41.205 42.059 -0.029 0.000 0.899 572 L HN 0.813 nan 8.230 nan 0.000 0.433 573 R N -0.399 120.145 120.500 0.074 0.000 2.097 573 R HA -0.177 4.162 4.340 -0.001 0.000 0.236 573 R C 2.196 178.545 176.300 0.082 0.000 1.135 573 R CA 1.907 58.057 56.100 0.085 0.000 0.934 573 R CB -0.271 30.079 30.300 0.084 0.000 0.846 573 R HN 0.404 nan 8.270 nan 0.000 0.431 574 E N -0.523 119.725 120.200 0.079 0.000 2.077 574 E HA -0.234 4.115 4.350 -0.001 0.000 0.193 574 E C 1.822 178.471 176.600 0.081 0.000 0.989 574 E CA 1.229 57.669 56.400 0.066 0.000 0.800 574 E CB -0.519 29.215 29.700 0.058 0.000 0.746 574 E HN 0.474 nan 8.360 nan 0.000 0.452 575 Y N 1.677 121.963 120.300 -0.023 0.000 2.128 575 Y HA -0.226 4.323 4.550 -0.002 0.000 0.284 575 Y C 2.217 178.095 175.900 -0.036 0.000 1.154 575 Y CA 1.637 59.717 58.100 -0.032 0.000 1.149 575 Y CB -0.362 38.072 38.460 -0.042 0.000 0.976 575 Y HN -0.071 nan 8.280 nan 0.000 0.505 576 L N -0.337 120.920 121.223 0.058 0.000 2.109 576 L HA -0.167 4.172 4.340 -0.001 0.000 0.207 576 L C 2.621 179.435 176.870 -0.093 0.000 1.086 576 L CA 1.304 56.106 54.840 -0.064 0.000 0.760 576 L CB -0.519 41.547 42.059 0.012 0.000 0.910 576 L HN 0.123 nan 8.230 nan 0.000 0.437 577 R N 0.153 120.628 120.500 -0.040 0.000 2.096 577 R HA -0.111 4.228 4.340 -0.001 0.000 0.235 577 R C 2.227 178.490 176.300 -0.062 0.000 1.127 577 R CA 1.322 57.399 56.100 -0.037 0.000 0.968 577 R CB -0.403 29.896 30.300 -0.003 0.000 0.861 577 R HN 0.326 nan 8.270 nan 0.000 0.440 578 A N 0.719 123.489 122.820 -0.084 0.000 2.206 578 A HA -0.030 4.289 4.320 -0.001 0.000 0.211 578 A C 1.289 178.791 177.584 -0.137 0.000 1.158 578 A CA 0.623 52.604 52.037 -0.094 0.000 0.761 578 A CB 0.042 18.991 19.000 -0.085 0.000 0.801 578 A HN 0.179 nan 8.150 nan 0.000 0.473 579 R N -0.368 120.022 120.500 -0.184 0.000 2.652 579 R HA 0.212 4.551 4.340 -0.001 0.000 0.372 579 R C -0.259 175.962 176.300 -0.132 0.000 1.104 579 R CA -0.285 55.698 56.100 -0.195 0.000 1.072 579 R CB 0.496 30.595 30.300 -0.335 0.000 1.367 579 R HN 0.311 nan 8.270 nan 0.000 0.577 580 R N 1.314 121.756 120.500 -0.096 0.000 2.531 580 R HA 0.224 4.564 4.340 -0.001 0.000 0.273 580 R C -2.189 174.078 176.300 -0.054 0.000 1.070 580 R CA -1.633 54.426 56.100 -0.069 0.000 1.112 580 R CB 0.166 30.433 30.300 -0.055 0.000 1.049 580 R HN -0.121 nan 8.270 nan 0.000 0.508 581 P HA 0.092 nan 4.420 nan 0.000 0.266 581 P C -1.772 175.511 177.300 -0.029 0.000 1.195 581 P CA -0.336 62.745 63.100 -0.032 0.000 0.768 581 P CB 0.033 31.718 31.700 -0.025 0.000 0.838 598 M N 2.195 121.751 119.600 -0.074 0.000 2.235 598 M HA 0.476 4.955 4.480 -0.001 0.000 0.351 598 M C 0.323 176.616 176.300 -0.012 0.000 1.178 598 M CA 0.380 55.645 55.300 -0.057 0.000 1.143 598 M CB 1.104 33.655 32.600 -0.082 0.000 1.530 598 M HN 0.384 nan 8.290 nan 0.000 0.461 599 T N -1.242 113.317 114.554 0.008 0.000 2.952 599 T HA 0.408 4.757 4.350 -0.001 0.000 0.286 599 T C 0.776 175.530 174.700 0.091 0.000 1.024 599 T CA -0.772 61.363 62.100 0.058 0.000 1.029 599 T CB 1.196 70.099 68.868 0.059 0.000 1.094 599 T HN 0.515 nan 8.240 nan 0.000 0.515 600 F N 1.617 121.583 119.950 0.026 0.000 2.126 600 F HA 0.011 4.537 4.527 -0.002 0.000 0.299 600 F C 2.301 178.149 175.800 0.079 0.000 1.096 600 F CA 1.780 59.821 58.000 0.068 0.000 1.255 600 F CB -0.298 38.744 39.000 0.070 0.000 0.997 600 F HN 0.666 nan 8.300 nan 0.000 0.479 601 K N 0.781 121.192 120.400 0.019 0.000 2.103 601 K HA -0.194 4.125 4.320 -0.001 0.000 0.207 601 K C 1.688 178.215 176.600 -0.122 0.000 1.048 601 K CA 2.172 58.415 56.287 -0.073 0.000 0.930 601 K CB -0.689 31.837 32.500 0.044 0.000 0.716 601 K HN 0.257 nan 8.250 nan 0.000 0.444 602 D N 0.305 120.660 120.400 -0.075 0.000 2.144 602 D HA -0.133 4.506 4.640 -0.001 0.000 0.199 602 D C 1.902 178.128 176.300 -0.124 0.000 0.984 602 D CA 1.163 55.128 54.000 -0.060 0.000 0.834 602 D CB -0.072 40.716 40.800 -0.019 0.000 0.955 602 D HN 0.246 nan 8.370 nan 0.000 0.465 603 L N 0.329 121.415 121.223 -0.228 0.000 2.046 603 L HA -0.133 4.206 4.340 -0.001 0.000 0.208 603 L C 2.567 179.215 176.870 -0.370 0.000 1.077 603 L CA 0.637 55.234 54.840 -0.406 0.000 0.747 603 L CB -0.481 41.218 42.059 -0.601 0.000 0.896 603 L HN -0.062 nan 8.230 nan 0.000 0.432 604 V N -0.880 118.859 119.914 -0.291 0.000 2.407 604 V HA -0.286 3.833 4.120 -0.001 0.000 0.248 604 V C 2.730 178.828 176.094 0.007 0.000 1.055 604 V CA 1.993 64.241 62.300 -0.087 0.000 1.049 604 V CB -0.339 31.360 31.823 -0.206 0.000 0.662 604 V HN 0.461 nan 8.190 nan 0.000 0.455 605 S N -1.051 114.633 115.700 -0.027 0.000 2.368 605 S HA -0.266 4.203 4.470 -0.001 0.000 0.225 605 S C 2.163 176.819 174.600 0.093 0.000 1.030 605 S CA 1.926 60.164 58.200 0.064 0.000 0.999 605 S CB -0.667 62.550 63.200 0.028 0.000 0.844 605 S HN 0.728 nan 8.310 nan 0.000 0.459 606 C N 1.240 120.542 119.300 0.004 0.000 2.413 606 C HA -0.070 4.389 4.460 -0.001 0.000 0.276 606 C C 2.779 177.791 174.990 0.037 0.000 1.236 606 C CA 1.933 60.942 59.018 -0.014 0.000 1.735 606 C CB -1.882 25.809 27.740 -0.083 0.000 2.031 606 C HN 0.685 nan 8.230 nan 0.000 0.474 607 T N -0.622 113.963 114.554 0.050 0.000 2.746 607 T HA -0.167 4.182 4.350 -0.001 0.000 0.267 607 T C 1.495 176.400 174.700 0.341 0.000 1.039 607 T CA 1.988 64.198 62.100 0.182 0.000 1.142 607 T CB -0.591 68.410 68.868 0.222 0.000 0.866 607 T HN 0.762 nan 8.240 nan 0.000 0.444 608 Y N 1.901 122.290 120.300 0.148 0.000 2.200 608 Y HA -0.121 4.429 4.550 -0.002 0.000 0.290 608 Y C 2.495 178.462 175.900 0.112 0.000 1.137 608 Y CA 1.211 59.388 58.100 0.130 0.000 1.163 608 Y CB -0.507 37.998 38.460 0.076 0.000 0.988 608 Y HN 0.215 nan 8.280 nan 0.000 0.518 609 Q N -0.039 119.762 119.800 0.001 0.000 2.096 609 Q HA -0.197 4.142 4.340 -0.001 0.000 0.204 609 Q C 2.296 178.260 176.000 -0.061 0.000 0.982 609 Q CA 2.118 57.861 55.803 -0.099 0.000 0.850 609 Q CB -0.288 28.451 28.738 0.001 0.000 0.901 609 Q HN 0.513 nan 8.270 nan 0.000 0.422 610 L N -0.152 121.106 121.223 0.059 0.000 2.141 610 L HA -0.123 4.216 4.340 -0.001 0.000 0.209 610 L C 2.444 179.381 176.870 0.113 0.000 1.094 610 L CA 0.741 55.660 54.840 0.133 0.000 0.763 610 L CB -0.480 41.722 42.059 0.238 0.000 0.908 610 L HN 0.200 nan 8.230 nan 0.000 0.437 611 A N 0.039 122.912 122.820 0.088 0.000 1.930 611 A HA -0.173 4.146 4.320 -0.001 0.000 0.217 611 A C 2.407 179.836 177.584 -0.258 0.000 1.175 611 A CA 1.238 53.132 52.037 -0.238 0.000 0.627 611 A CB -0.387 18.525 19.000 -0.146 0.000 0.815 611 A HN 0.292 nan 8.150 nan 0.000 0.443 612 R N -0.929 119.408 120.500 -0.271 0.000 2.075 612 R HA -0.099 4.240 4.340 -0.001 0.000 0.232 612 R C 2.405 178.561 176.300 -0.239 0.000 1.126 612 R CA 1.130 57.088 56.100 -0.237 0.000 0.963 612 R CB -0.597 29.534 30.300 -0.281 0.000 0.858 612 R HN 0.536 nan 8.270 nan 0.000 0.435 613 G N 0.823 109.481 108.800 -0.237 0.000 2.418 613 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.217 613 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.217 613 G C 1.401 176.106 174.900 -0.326 0.000 1.158 613 G CA 0.432 45.324 45.100 -0.346 0.000 0.771 613 G HN 0.066 nan 8.290 nan 0.000 0.545 614 M N 0.535 119.890 119.600 -0.408 0.000 2.175 614 M HA 0.030 4.509 4.480 -0.001 0.000 0.264 614 M C 2.239 178.118 176.300 -0.701 0.000 1.063 614 M CA 0.981 55.850 55.300 -0.718 0.000 1.119 614 M CB -0.979 30.768 32.600 -1.421 0.000 1.377 614 M HN 0.482 nan 8.290 nan 0.000 0.415 615 E N -0.496 119.430 120.200 -0.457 0.000 2.077 615 E HA -0.257 4.092 4.350 -0.001 0.000 0.193 615 E C 2.070 178.579 176.600 -0.150 0.000 0.989 615 E CA 1.308 57.599 56.400 -0.182 0.000 0.800 615 E CB -0.233 29.432 29.700 -0.059 0.000 0.746 615 E HN 0.527 nan 8.360 nan 0.000 0.452 616 Y N 0.979 121.107 120.300 -0.288 0.000 2.163 616 Y HA -0.206 4.343 4.550 -0.001 0.000 0.288 616 Y C 2.263 178.055 175.900 -0.180 0.000 1.136 616 Y CA 1.750 59.708 58.100 -0.238 0.000 1.147 616 Y CB -0.294 37.895 38.460 -0.452 0.000 0.987 616 Y HN 0.136 nan 8.280 nan 0.000 0.509 617 L N 0.421 121.506 121.223 -0.231 0.000 2.013 617 L HA -0.223 4.116 4.340 -0.001 0.000 0.212 617 L C 2.504 179.266 176.870 -0.180 0.000 1.073 617 L CA 2.066 56.800 54.840 -0.177 0.000 0.753 617 L CB -0.806 41.256 42.059 0.005 0.000 0.890 617 L HN 0.332 nan 8.230 nan 0.000 0.432 618 A N -0.582 122.112 122.820 -0.210 0.000 1.933 618 A HA -0.219 4.100 4.320 -0.001 0.000 0.218 618 A C 2.463 179.862 177.584 -0.309 0.000 1.175 618 A CA 1.845 53.693 52.037 -0.315 0.000 0.628 618 A CB -0.979 17.790 19.000 -0.384 0.000 0.814 618 A HN 0.697 nan 8.150 nan 0.000 0.444 619 S N -1.016 114.526 115.700 -0.263 0.000 2.423 619 S HA -0.123 4.346 4.470 -0.001 0.000 0.231 619 S C 1.468 175.944 174.600 -0.206 0.000 1.014 619 S CA 1.110 59.187 58.200 -0.204 0.000 0.965 619 S CB -0.250 62.844 63.200 -0.177 0.000 0.785 619 S HN 0.527 nan 8.310 nan 0.000 0.495 620 Q N 1.169 120.789 119.800 -0.300 0.000 2.365 620 Q HA 0.219 4.558 4.340 -0.001 0.000 0.203 620 Q C -0.243 175.715 176.000 -0.069 0.000 0.929 620 Q CA 0.155 55.815 55.803 -0.239 0.000 0.948 620 Q CB -0.297 28.212 28.738 -0.381 0.000 1.043 620 Q HN 0.689 nan 8.270 nan 0.000 0.505 621 K N -0.380 120.030 120.400 0.017 0.000 3.150 621 K HA -0.183 4.136 4.320 -0.001 0.000 0.267 621 K C -0.313 176.397 176.600 0.184 0.000 1.028 621 K CA 0.518 56.907 56.287 0.170 0.000 0.753 621 K CB -2.359 30.209 32.500 0.113 0.000 1.288 621 K HN 0.335 nan 8.250 nan 0.000 0.473 622 C N 1.060 120.488 119.300 0.213 0.000 2.456 622 C HA 0.766 5.225 4.460 -0.001 0.000 0.325 622 C C 0.018 175.175 174.990 0.278 0.000 1.217 622 C CA -0.976 58.147 59.018 0.176 0.000 1.687 622 C CB 0.500 28.302 27.740 0.104 0.000 2.270 622 C HN 0.425 nan 8.230 nan 0.000 0.499 623 I N 4.374 125.056 120.570 0.188 0.000 2.378 623 I HA 0.381 4.550 4.170 -0.001 0.000 0.291 623 I C 0.990 177.181 176.117 0.124 0.000 0.992 623 I CA -0.424 61.011 61.300 0.225 0.000 1.154 623 I CB 1.154 39.259 38.000 0.175 0.000 1.315 623 I HN 0.801 nan 8.210 nan 0.000 0.448 624 H N 6.830 125.959 119.070 0.099 0.000 2.343 624 H HA 0.074 4.629 4.556 -0.002 0.000 0.303 624 H C 0.964 176.206 175.328 -0.142 0.000 1.068 624 H CA 1.793 57.843 56.048 0.004 0.000 1.359 624 H CB 0.431 30.198 29.762 0.009 0.000 1.402 624 H HN 0.802 nan 8.280 nan 0.000 0.515 625 R N -0.715 119.800 120.500 0.026 0.000 3.884 625 R HA -0.187 4.152 4.340 -0.001 0.000 0.464 625 R C -0.338 175.989 176.300 0.045 0.000 0.963 625 R CA 1.354 57.307 56.100 -0.244 0.000 1.408 625 R CB -1.553 28.369 30.300 -0.629 0.000 2.054 625 R HN 0.336 nan 8.270 nan 0.000 0.522 626 D N 0.386 120.945 120.400 0.265 0.000 2.908 626 D HA 0.152 4.791 4.640 -0.001 0.000 0.361 626 D C -1.075 175.232 176.300 0.012 0.000 1.416 626 D CA -0.388 53.675 54.000 0.105 0.000 0.796 626 D CB 0.342 41.141 40.800 -0.002 0.000 1.185 626 D HN 0.032 nan 8.370 nan 0.000 0.451 627 L N 2.195 123.386 121.223 -0.053 0.000 2.407 627 L HA 0.444 4.783 4.340 -0.001 0.000 0.282 627 L C -0.048 176.738 176.870 -0.140 0.000 1.110 627 L CA 0.529 55.228 54.840 -0.234 0.000 0.863 627 L CB 0.180 42.183 42.059 -0.093 0.000 1.207 627 L HN 0.210 nan 8.230 nan 0.000 0.454 628 T N 1.052 115.446 114.554 -0.266 0.000 2.864 628 T HA 0.677 5.026 4.350 -0.001 0.000 0.299 628 T C 0.799 175.447 174.700 -0.086 0.000 1.166 628 T CA -0.296 61.615 62.100 -0.316 0.000 1.007 628 T CB 1.359 69.694 68.868 -0.888 0.000 1.219 628 T HN 0.432 nan 8.240 nan 0.000 0.506 629 A N 0.529 123.396 122.820 0.078 0.000 2.015 629 A HA 0.050 4.369 4.320 -0.001 0.000 0.219 629 A C 2.312 179.890 177.584 -0.010 0.000 1.163 629 A CA 1.003 53.070 52.037 0.051 0.000 0.646 629 A CB -0.728 18.346 19.000 0.123 0.000 0.806 629 A HN 0.851 nan 8.150 nan 0.000 0.448 630 R N -0.378 120.097 120.500 -0.042 0.000 2.189 630 R HA -0.029 4.310 4.340 -0.001 0.000 0.223 630 R C 0.640 176.886 176.300 -0.089 0.000 1.092 630 R CA 1.293 57.357 56.100 -0.059 0.000 0.989 630 R CB -0.256 29.993 30.300 -0.084 0.000 0.876 630 R HN 0.647 nan 8.270 nan 0.000 0.457 631 N N -0.231 118.393 118.700 -0.127 0.000 2.251 631 N HA 0.084 4.824 4.740 -0.001 0.000 0.217 631 N C -1.160 174.278 175.510 -0.120 0.000 1.124 631 N CA -0.308 52.664 53.050 -0.129 0.000 0.843 631 N CB 1.106 39.498 38.487 -0.159 0.000 1.024 631 N HN -0.131 nan 8.380 nan 0.000 0.501 632 V N 1.817 121.673 119.914 -0.095 0.000 2.495 632 V HA 0.429 4.548 4.120 -0.001 0.000 0.298 632 V C -0.205 175.836 176.094 -0.089 0.000 1.031 632 V CA -0.689 61.558 62.300 -0.088 0.000 0.871 632 V CB 2.125 33.900 31.823 -0.080 0.000 0.988 632 V HN 0.096 nan 8.190 nan 0.000 0.432 633 L N 4.436 125.603 121.223 -0.094 0.000 2.322 633 L HA 0.769 5.109 4.340 -0.001 0.000 0.269 633 L C -0.833 175.930 176.870 -0.178 0.000 1.012 633 L CA -0.981 53.788 54.840 -0.120 0.000 0.815 633 L CB 2.215 44.216 42.059 -0.097 0.000 1.295 633 L HN 0.330 nan 8.230 nan 0.000 0.438 634 V N -0.352 119.420 119.914 -0.236 0.000 2.487 634 V HA 0.405 4.524 4.120 -0.001 0.000 0.298 634 V C 0.293 176.235 176.094 -0.254 0.000 1.028 634 V CA -0.689 61.414 62.300 -0.328 0.000 0.860 634 V CB 1.734 33.170 31.823 -0.645 0.000 0.991 634 V HN 0.928 nan 8.190 nan 0.000 0.427 635 T N 0.375 114.806 114.554 -0.206 0.000 2.770 635 T HA 0.282 4.631 4.350 -0.001 0.000 0.281 635 T C 1.024 175.652 174.700 -0.120 0.000 0.981 635 T CA 0.088 62.088 62.100 -0.166 0.000 0.955 635 T CB 1.210 70.009 68.868 -0.115 0.000 1.060 635 T HN 0.598 nan 8.240 nan 0.000 0.531 636 E N 0.846 120.996 120.200 -0.084 0.000 2.077 636 E HA -0.120 4.229 4.350 -0.001 0.000 0.193 636 E C 2.253 178.845 176.600 -0.014 0.000 0.989 636 E CA 1.980 58.362 56.400 -0.031 0.000 0.800 636 E CB -1.062 28.634 29.700 -0.007 0.000 0.746 636 E HN 0.842 nan 8.360 nan 0.000 0.452 637 N N 0.502 119.187 118.700 -0.026 0.000 2.413 637 N HA 0.017 4.756 4.740 -0.001 0.000 0.207 637 N C 0.096 175.593 175.510 -0.023 0.000 1.206 637 N CA 0.598 53.639 53.050 -0.015 0.000 0.832 637 N CB -0.859 37.618 38.487 -0.017 0.000 1.037 637 N HN 0.247 nan 8.380 nan 0.000 0.467 638 N N -0.911 117.765 118.700 -0.040 0.000 2.735 638 N HA -0.117 4.622 4.740 -0.001 0.000 0.248 638 N C -0.708 174.737 175.510 -0.108 0.000 1.083 638 N CA 0.740 53.745 53.050 -0.075 0.000 0.703 638 N CB -1.796 36.705 38.487 0.023 0.000 1.005 638 N HN 0.418 nan 8.380 nan 0.000 0.550 639 V N 1.466 121.315 119.914 -0.108 0.000 2.465 639 V HA 0.266 4.385 4.120 -0.001 0.000 0.279 639 V C 0.990 177.010 176.094 -0.124 0.000 1.045 639 V CA -0.432 61.815 62.300 -0.089 0.000 0.938 639 V CB 1.554 33.338 31.823 -0.064 0.000 0.986 639 V HN 0.108 nan 8.190 nan 0.000 0.467 640 M N 5.527 125.066 119.600 -0.101 0.000 2.200 640 M HA 0.373 4.852 4.480 -0.001 0.000 0.355 640 M C -0.206 176.060 176.300 -0.058 0.000 1.283 640 M CA 0.043 55.280 55.300 -0.104 0.000 1.124 640 M CB 0.471 33.029 32.600 -0.071 0.000 1.625 640 M HN 0.444 nan 8.290 nan 0.000 0.463 641 K N 4.614 124.977 120.400 -0.060 0.000 2.502 641 K HA 0.534 4.853 4.320 -0.001 0.000 0.254 641 K C -0.617 175.986 176.600 0.006 0.000 0.947 641 K CA -0.492 55.791 56.287 -0.008 0.000 0.834 641 K CB 1.899 34.390 32.500 -0.015 0.000 1.112 641 K HN 0.670 nan 8.250 nan 0.000 0.427 642 I N 2.353 122.952 120.570 0.048 0.000 2.588 642 I HA 0.114 4.283 4.170 -0.001 0.000 0.283 642 I C 0.663 176.834 176.117 0.090 0.000 1.119 642 I CA 0.271 61.584 61.300 0.021 0.000 1.419 642 I CB 0.845 38.874 38.000 0.048 0.000 1.394 642 I HN 0.642 nan 8.210 nan 0.000 0.562 643 A N 4.090 126.871 122.820 -0.065 0.000 2.507 643 A HA 0.562 4.881 4.320 -0.001 0.000 0.284 643 A C -0.857 176.552 177.584 -0.290 0.000 1.281 643 A CA -0.528 51.488 52.037 -0.035 0.000 0.744 643 A CB 0.935 19.941 19.000 0.010 0.000 1.332 643 A HN 0.740 nan 8.150 nan 0.000 0.454 644 D N -1.017 119.298 120.400 -0.142 0.000 3.133 644 D HA -0.135 4.504 4.640 -0.001 0.000 0.239 644 D C -0.690 175.351 176.300 -0.431 0.000 1.136 644 D CA 0.870 54.763 54.000 -0.178 0.000 0.898 644 D CB -1.096 39.623 40.800 -0.134 0.000 0.959 644 D HN 0.426 nan 8.370 nan 0.000 0.415 645 F N -0.223 119.630 119.950 -0.162 0.000 2.660 645 F HA 0.269 4.795 4.527 -0.001 0.000 0.297 645 F C 2.309 177.967 175.800 -0.236 0.000 1.132 645 F CA 0.084 57.907 58.000 -0.294 0.000 1.372 645 F CB 0.498 39.376 39.000 -0.203 0.000 1.003 645 F HN 0.303 nan 8.300 nan 0.000 0.524 646 G N 0.102 108.852 108.800 -0.083 0.000 2.448 646 G HA2 -0.158 3.802 3.960 -0.001 0.000 0.219 646 G HA3 -0.158 3.802 3.960 -0.001 0.000 0.219 646 G C 1.436 176.267 174.900 -0.115 0.000 1.127 646 G CA 0.632 45.687 45.100 -0.075 0.000 0.766 646 G HN 0.421 nan 8.290 nan 0.000 0.552 647 L N 0.301 121.415 121.223 -0.181 0.000 2.640 647 L HA 0.405 4.744 4.340 -0.001 0.000 0.230 647 L C 1.631 178.361 176.870 -0.235 0.000 1.123 647 L CA -0.447 54.276 54.840 -0.195 0.000 0.900 647 L CB 0.201 42.145 42.059 -0.191 0.000 1.146 647 L HN 0.181 nan 8.230 nan 0.000 0.484 648 A N 1.054 123.737 122.820 -0.228 0.000 2.425 648 A HA 0.458 4.777 4.320 -0.001 0.000 0.242 648 A C 0.172 177.674 177.584 -0.135 0.000 1.077 648 A CA 0.211 52.140 52.037 -0.179 0.000 0.781 648 A CB 0.285 19.252 19.000 -0.055 0.000 1.020 648 A HN 0.307 nan 8.150 nan 0.000 0.494 649 R N 0.136 120.568 120.500 -0.114 0.000 2.795 649 R HA 0.372 4.712 4.340 -0.001 0.000 0.275 649 R C -1.614 174.702 176.300 0.026 0.000 0.981 649 R CA -0.889 55.155 56.100 -0.093 0.000 0.917 649 R CB 1.715 31.869 30.300 -0.244 0.000 1.202 649 R HN 0.787 nan 8.270 nan 0.000 0.469 650 D N 2.776 123.228 120.400 0.087 0.000 2.359 650 D HA 0.160 4.799 4.640 -0.001 0.000 0.230 650 D C 0.444 176.850 176.300 0.177 0.000 1.118 650 D CA -0.530 53.534 54.000 0.108 0.000 0.844 650 D CB 0.683 41.531 40.800 0.079 0.000 1.059 650 D HN 0.583 nan 8.370 nan 0.000 0.493 651 I N 0.567 121.224 120.570 0.146 0.000 3.816 651 I HA 0.350 4.519 4.170 -0.001 0.000 0.334 651 I C 0.601 176.769 176.117 0.085 0.000 1.551 651 I CA -0.678 60.705 61.300 0.138 0.000 1.153 651 I CB -0.159 37.914 38.000 0.121 0.000 1.197 651 I HN 0.042 nan 8.210 nan 0.000 0.439 652 N N 2.306 121.050 118.700 0.072 0.000 2.061 652 N HA -0.181 4.558 4.740 -0.001 0.000 0.193 652 N C 1.194 176.723 175.510 0.032 0.000 1.030 652 N CA 2.456 55.537 53.050 0.052 0.000 0.856 652 N CB -0.137 38.373 38.487 0.037 0.000 1.023 652 N HN 0.588 nan 8.380 nan 0.000 0.424 653 N N -1.637 117.071 118.700 0.013 0.000 2.382 653 N HA 0.207 4.946 4.740 -0.001 0.000 0.200 653 N C -0.816 174.668 175.510 -0.043 0.000 1.122 653 N CA 0.027 53.071 53.050 -0.011 0.000 0.870 653 N CB 1.271 39.748 38.487 -0.016 0.000 1.176 653 N HN -0.015 nan 8.380 nan 0.000 0.474 654 I N 1.250 121.770 120.570 -0.083 0.000 2.530 654 I HA 0.180 4.350 4.170 -0.001 0.000 0.297 654 I C -0.329 175.693 176.117 -0.160 0.000 1.011 654 I CA -0.582 60.603 61.300 -0.191 0.000 1.107 654 I CB 1.748 39.512 38.000 -0.392 0.000 1.285 654 I HN 0.097 nan 8.210 nan 0.000 0.436 655 D N 3.428 123.767 120.400 -0.102 0.000 2.433 655 D HA -0.002 4.637 4.640 -0.001 0.000 0.211 655 D C 0.225 176.673 176.300 0.246 0.000 1.114 655 D CA -0.281 53.772 54.000 0.089 0.000 0.837 655 D CB -0.064 40.793 40.800 0.095 0.000 0.984 655 D HN 0.468 nan 8.370 nan 0.000 0.505 656 Y N -0.919 119.430 120.300 0.081 0.000 4.177 656 Y HA -0.302 4.247 4.550 -0.002 0.000 0.227 656 Y C -0.171 175.775 175.900 0.076 0.000 1.154 656 Y CA -0.067 58.072 58.100 0.065 0.000 1.887 656 Y CB -3.051 35.433 38.460 0.041 0.000 1.594 656 Y HN 0.217 nan 8.280 nan 0.000 0.668 657 Y N 1.919 122.277 120.300 0.097 0.000 2.802 657 Y HA 0.181 4.730 4.550 -0.001 0.000 0.333 657 Y C 1.260 177.199 175.900 0.066 0.000 1.244 657 Y CA 0.308 58.452 58.100 0.073 0.000 1.558 657 Y CB 0.207 38.688 38.460 0.035 0.000 1.233 657 Y HN 0.205 nan 8.280 nan 0.000 0.547 658 K N 2.145 122.140 120.400 -0.676 0.000 3.407 658 K HA -0.273 4.046 4.320 -0.001 0.000 0.312 658 K C 0.353 176.837 176.600 -0.192 0.000 1.302 658 K CA 1.988 57.954 56.287 -0.535 0.000 0.931 658 K CB -1.253 30.821 32.500 -0.711 0.000 1.257 658 K HN 0.856 nan 8.250 nan 0.000 0.454 659 K N -2.116 118.245 120.400 -0.065 0.000 2.501 659 K HA 0.185 4.504 4.320 -0.001 0.000 0.204 659 K C -0.110 176.523 176.600 0.055 0.000 1.067 659 K CA -0.065 56.233 56.287 0.019 0.000 1.060 659 K CB 1.219 33.762 32.500 0.072 0.000 0.873 659 K HN 0.010 nan 8.250 nan 0.000 0.540 660 T N 1.333 115.910 114.554 0.039 0.000 2.874 660 T HA 0.120 4.469 4.350 -0.001 0.000 0.321 660 T C 0.852 175.550 174.700 -0.003 0.000 1.075 660 T CA -0.360 61.746 62.100 0.010 0.000 0.966 660 T CB 1.185 70.059 68.868 0.010 0.000 1.001 660 T HN 0.337 nan 8.240 nan 0.000 0.476 661 T N 2.091 116.633 114.554 -0.018 0.000 3.067 661 T HA 0.068 4.417 4.350 -0.001 0.000 0.261 661 T C 0.991 175.682 174.700 -0.016 0.000 1.110 661 T CA 0.552 62.641 62.100 -0.019 0.000 1.113 661 T CB -0.644 68.211 68.868 -0.022 0.000 0.917 661 T HN 0.883 nan 8.240 nan 0.000 0.499 662 N N 0.584 119.272 118.700 -0.020 0.000 2.741 662 N HA -0.151 4.588 4.740 -0.001 0.000 0.250 662 N C 0.902 176.407 175.510 -0.008 0.000 1.115 662 N CA 0.100 53.143 53.050 -0.011 0.000 0.724 662 N CB -1.370 37.141 38.487 0.039 0.000 1.090 662 N HN 0.598 nan 8.380 nan 0.000 0.558 663 G N -0.089 108.702 108.800 -0.016 0.000 2.598 663 G HA2 -0.172 3.788 3.960 -0.001 0.000 0.215 663 G HA3 -0.172 3.788 3.960 -0.001 0.000 0.215 663 G C 1.224 176.122 174.900 -0.003 0.000 1.131 663 G CA 0.250 45.346 45.100 -0.006 0.000 0.785 663 G HN 0.371 nan 8.290 nan 0.000 0.539 664 R N -0.465 120.023 120.500 -0.020 0.000 2.427 664 R HA 0.312 4.652 4.340 -0.001 0.000 0.262 664 R C -0.052 176.232 176.300 -0.026 0.000 0.943 664 R CA -0.210 55.876 56.100 -0.025 0.000 1.081 664 R CB 0.212 30.485 30.300 -0.044 0.000 1.166 664 R HN 0.269 nan 8.270 nan 0.000 0.534 665 L N 2.656 123.876 121.223 -0.006 0.000 2.343 665 L HA 0.388 4.727 4.340 -0.001 0.000 0.275 665 L C -1.943 174.957 176.870 0.050 0.000 1.056 665 L CA -2.236 52.611 54.840 0.011 0.000 0.804 665 L CB 0.910 42.995 42.059 0.042 0.000 1.203 665 L HN -0.208 nan 8.230 nan 0.000 0.440 666 P HA 0.038 nan 4.420 nan 0.000 0.269 666 P C 0.933 178.385 177.300 0.254 0.000 1.252 666 P CA -0.167 63.009 63.100 0.127 0.000 0.780 666 P CB 1.188 32.877 31.700 -0.019 0.000 0.829 667 V N 4.838 124.852 119.914 0.167 0.000 2.317 667 V HA -0.276 3.844 4.120 -0.001 0.000 0.251 667 V C 2.309 178.433 176.094 0.050 0.000 1.065 667 V CA 1.978 64.313 62.300 0.059 0.000 1.049 667 V CB -1.017 30.765 31.823 -0.068 0.000 0.651 667 V HN 0.579 nan 8.190 nan 0.000 0.450 668 K N -1.565 118.932 120.400 0.162 0.000 2.515 668 K HA -0.121 4.199 4.320 -0.001 0.000 0.196 668 K C 1.484 178.109 176.600 0.041 0.000 1.038 668 K CA 0.922 57.206 56.287 -0.005 0.000 0.967 668 K CB -0.090 32.318 32.500 -0.154 0.000 0.780 668 K HN 0.616 nan 8.250 nan 0.000 0.483 669 W N 0.184 121.570 121.300 0.144 0.000 3.008 669 W HA 0.258 4.917 4.660 -0.002 0.000 0.355 669 W C -0.017 176.662 176.519 0.268 0.000 1.095 669 W CA -0.506 56.988 57.345 0.248 0.000 1.738 669 W CB 0.322 29.902 29.460 0.199 0.000 1.091 669 W HN -0.042 nan 8.180 nan 0.000 0.574 670 M N 0.739 120.492 119.600 0.256 0.000 2.233 670 M HA 0.402 4.881 4.480 -0.001 0.000 0.355 670 M C 0.610 176.552 176.300 -0.596 0.000 1.191 670 M CA -0.204 55.081 55.300 -0.025 0.000 1.101 670 M CB 1.309 33.869 32.600 -0.065 0.000 1.592 670 M HN -0.244 nan 8.290 nan 0.000 0.461 671 A N 4.509 126.838 122.820 -0.817 0.000 2.425 671 A HA 0.311 4.630 4.320 -0.001 0.000 0.242 671 A C -1.860 175.142 177.584 -0.970 0.000 1.077 671 A CA -1.226 49.947 52.037 -1.442 0.000 0.781 671 A CB -0.343 18.273 19.000 -0.639 0.000 1.020 671 A HN 0.631 nan 8.150 nan 0.000 0.494 672 P HA -0.219 nan 4.420 nan 0.000 0.216 672 P C 1.375 178.452 177.300 -0.372 0.000 1.153 672 P CA 1.692 64.472 63.100 -0.533 0.000 0.858 672 P CB 0.102 31.714 31.700 -0.147 0.000 0.789 673 E N 0.092 120.150 120.200 -0.237 0.000 2.204 673 E HA -0.138 4.211 4.350 -0.001 0.000 0.194 673 E C 1.758 178.257 176.600 -0.168 0.000 0.989 673 E CA 1.591 57.922 56.400 -0.114 0.000 0.824 673 E CB -1.019 28.643 29.700 -0.064 0.000 0.756 673 E HN 0.163 nan 8.360 nan 0.000 0.477 674 A N 1.420 124.078 122.820 -0.270 0.000 1.970 674 A HA 0.078 4.397 4.320 -0.001 0.000 0.216 674 A C 2.393 179.855 177.584 -0.202 0.000 1.170 674 A CA 0.622 52.558 52.037 -0.168 0.000 0.645 674 A CB -0.456 18.467 19.000 -0.128 0.000 0.816 674 A HN 0.232 nan 8.150 nan 0.000 0.447 675 L N -2.124 118.832 121.223 -0.445 0.000 2.131 675 L HA -0.031 4.308 4.340 -0.001 0.000 0.206 675 L C 1.867 178.443 176.870 -0.490 0.000 1.087 675 L CA 1.033 55.516 54.840 -0.594 0.000 0.767 675 L CB -0.198 41.187 42.059 -1.124 0.000 0.917 675 L HN 0.438 nan 8.230 nan 0.000 0.441 676 F N -1.905 118.023 119.950 -0.036 0.000 2.680 676 F HA 0.104 4.631 4.527 -0.001 0.000 0.290 676 F C 1.387 177.161 175.800 -0.043 0.000 1.114 676 F CA -0.271 57.706 58.000 -0.038 0.000 1.333 676 F CB -0.038 38.940 39.000 -0.036 0.000 1.091 676 F HN -0.043 nan 8.300 nan 0.000 0.606 677 D N 0.446 120.905 120.400 0.098 0.000 2.440 677 D HA 0.146 4.785 4.640 -0.001 0.000 0.216 677 D C 0.255 176.539 176.300 -0.026 0.000 1.150 677 D CA 0.027 54.054 54.000 0.045 0.000 0.832 677 D CB 0.132 40.968 40.800 0.061 0.000 0.992 677 D HN 0.119 nan 8.370 nan 0.000 0.502 678 R N -0.180 120.302 120.500 -0.030 0.000 3.525 678 R HA -0.159 4.180 4.340 -0.001 0.000 0.276 678 R C -0.032 176.233 176.300 -0.058 0.000 1.116 678 R CA 0.472 56.540 56.100 -0.052 0.000 0.745 678 R CB -2.338 27.908 30.300 -0.090 0.000 1.185 678 R HN 0.238 nan 8.270 nan 0.000 0.454 679 V N -4.426 115.485 119.914 -0.006 0.000 3.160 679 V HA 0.849 4.968 4.120 -0.001 0.000 0.310 679 V C -0.871 175.284 176.094 0.102 0.000 1.181 679 V CA -1.118 61.215 62.300 0.055 0.000 1.047 679 V CB 2.571 34.441 31.823 0.078 0.000 1.068 679 V HN 0.166 nan 8.190 nan 0.000 0.441 680 Y N 0.962 121.288 120.300 0.042 0.000 2.275 680 Y HA 0.601 5.150 4.550 -0.002 0.000 0.319 680 Y C -0.195 175.728 175.900 0.039 0.000 1.204 680 Y CA 0.429 58.547 58.100 0.031 0.000 1.136 680 Y CB 1.647 40.110 38.460 0.005 0.000 1.228 680 Y HN 1.266 nan 8.280 nan 0.000 0.413 681 T N -0.311 114.206 114.554 -0.062 0.000 2.807 681 T HA 0.305 4.654 4.350 -0.001 0.000 0.277 681 T C 0.726 175.462 174.700 0.060 0.000 1.006 681 T CA -0.557 61.550 62.100 0.012 0.000 1.006 681 T CB 1.152 70.026 68.868 0.009 0.000 1.274 681 T HN 0.670 nan 8.240 nan 0.000 0.569 682 H N 0.146 119.332 119.070 0.193 0.000 2.422 682 H HA -0.035 4.520 4.556 -0.001 0.000 0.298 682 H C 2.133 177.552 175.328 0.152 0.000 1.098 682 H CA 1.477 57.675 56.048 0.250 0.000 1.315 682 H CB 0.001 29.901 29.762 0.229 0.000 1.382 682 H HN 0.501 nan 8.280 nan 0.000 0.523 683 Q N 0.307 120.201 119.800 0.156 0.000 2.291 683 Q HA -0.034 4.305 4.340 -0.001 0.000 0.205 683 Q C 2.299 178.341 176.000 0.070 0.000 0.970 683 Q CA 0.552 56.394 55.803 0.066 0.000 0.876 683 Q CB -0.042 28.730 28.738 0.056 0.000 0.935 683 Q HN 0.368 nan 8.270 nan 0.000 0.455 684 S N 1.185 116.851 115.700 -0.057 0.000 2.387 684 S HA -0.087 4.382 4.470 -0.001 0.000 0.226 684 S C 1.338 176.003 174.600 0.108 0.000 1.026 684 S CA 0.829 58.895 58.200 -0.222 0.000 0.972 684 S CB -0.035 62.523 63.200 -1.069 0.000 0.814 684 S HN 0.303 nan 8.310 nan 0.000 0.477 685 D N 1.301 121.894 120.400 0.321 0.000 2.178 685 D HA -0.033 4.607 4.640 -0.001 0.000 0.201 685 D C 1.918 178.587 176.300 0.615 0.000 0.980 685 D CA 0.536 54.901 54.000 0.609 0.000 0.842 685 D CB -0.250 41.005 40.800 0.759 0.000 0.948 685 D HN 0.168 nan 8.370 nan 0.000 0.472 686 V N 0.744 120.829 119.914 0.284 0.000 2.427 686 V HA -0.184 3.935 4.120 -0.001 0.000 0.248 686 V C 2.160 178.442 176.094 0.313 0.000 1.051 686 V CA 1.137 63.446 62.300 0.015 0.000 1.048 686 V CB -0.403 31.221 31.823 -0.331 0.000 0.666 686 V HN 0.402 nan 8.190 nan 0.000 0.456 687 W N 1.225 122.647 121.300 0.205 0.000 2.335 687 W HA -0.204 4.455 4.660 -0.002 0.000 0.311 687 W C 2.492 179.274 176.519 0.437 0.000 1.213 687 W CA 2.129 59.672 57.345 0.330 0.000 1.274 687 W CB -0.655 28.953 29.460 0.246 0.000 1.148 687 W HN 0.329 nan 8.180 nan 0.000 0.498 688 S N 0.828 116.989 115.700 0.769 0.000 2.370 688 S HA -0.247 4.222 4.470 -0.001 0.000 0.226 688 S C 1.594 176.531 174.600 0.561 0.000 1.033 688 S CA 1.666 60.285 58.200 0.697 0.000 1.011 688 S CB -1.134 62.438 63.200 0.621 0.000 0.852 688 S HN 0.319 nan 8.310 nan 0.000 0.457 689 F N 2.579 122.778 119.950 0.414 0.000 2.161 689 F HA -0.072 4.454 4.527 -0.001 0.000 0.300 689 F C 2.278 178.220 175.800 0.236 0.000 1.089 689 F CA 1.246 59.448 58.000 0.338 0.000 1.282 689 F CB -0.913 38.343 39.000 0.427 0.000 1.010 689 F HN 0.230 nan 8.300 nan 0.000 0.485 690 G N -0.327 108.592 108.800 0.199 0.000 2.422 690 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.218 690 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.218 690 G C 1.728 176.764 174.900 0.228 0.000 1.146 690 G CA 1.169 46.211 45.100 -0.097 0.000 0.769 690 G HN 0.341 nan 8.290 nan 0.000 0.547 691 V N 0.724 120.901 119.914 0.438 0.000 2.358 691 V HA -0.111 4.008 4.120 -0.001 0.000 0.246 691 V C 2.651 178.890 176.094 0.242 0.000 1.047 691 V CA 1.528 63.992 62.300 0.273 0.000 1.035 691 V CB -0.427 31.366 31.823 -0.049 0.000 0.658 691 V HN 0.366 nan 8.190 nan 0.000 0.452 692 L N -0.421 120.930 121.223 0.213 0.000 2.042 692 L HA -0.179 4.161 4.340 -0.001 0.000 0.210 692 L C 2.288 179.157 176.870 -0.001 0.000 1.076 692 L CA 2.030 56.946 54.840 0.126 0.000 0.749 692 L CB -0.512 41.524 42.059 -0.037 0.000 0.893 692 L HN 0.220 nan 8.230 nan 0.000 0.432 693 M N -2.316 117.211 119.600 -0.122 0.000 2.108 693 M HA -0.268 4.211 4.480 -0.001 0.000 0.261 693 M C 2.183 178.646 176.300 0.273 0.000 1.066 693 M CA 2.331 57.638 55.300 0.011 0.000 1.107 693 M CB -0.641 31.951 32.600 -0.014 0.000 1.356 693 M HN 0.515 nan 8.290 nan 0.000 0.406 694 W N 1.532 122.901 121.300 0.115 0.000 2.358 694 W HA -0.182 4.478 4.660 -0.001 0.000 0.303 694 W C 2.051 178.623 176.519 0.088 0.000 1.208 694 W CA 1.656 59.092 57.345 0.151 0.000 1.274 694 W CB -0.043 29.512 29.460 0.159 0.000 1.138 694 W HN 0.198 nan 8.180 nan 0.000 0.515 695 E N 0.005 120.435 120.200 0.385 0.000 2.110 695 E HA -0.253 4.096 4.350 -0.001 0.000 0.193 695 E C 2.073 178.673 176.600 -0.000 0.000 0.988 695 E CA 1.744 58.281 56.400 0.229 0.000 0.804 695 E CB -0.445 29.427 29.700 0.287 0.000 0.745 695 E HN 0.398 nan 8.360 nan 0.000 0.458 696 I N 0.081 120.617 120.570 -0.057 0.000 2.202 696 I HA -0.230 3.939 4.170 -0.001 0.000 0.242 696 I C 1.781 177.652 176.117 -0.409 0.000 1.091 696 I CA 1.089 62.237 61.300 -0.253 0.000 1.368 696 I CB -0.155 37.615 38.000 -0.383 0.000 1.058 696 I HN 0.027 nan 8.210 nan 0.000 0.410 697 F N 0.658 120.523 119.950 -0.141 0.000 2.699 697 F HA -0.087 4.439 4.527 -0.002 0.000 0.298 697 F C 2.347 177.988 175.800 -0.265 0.000 1.154 697 F CA 1.051 58.952 58.000 -0.165 0.000 1.457 697 F CB -0.624 38.298 39.000 -0.129 0.000 1.106 697 F HN 0.134 nan 8.300 nan 0.000 0.585 698 T N -3.035 111.343 114.554 -0.295 0.000 3.105 698 T HA 0.225 4.574 4.350 -0.001 0.000 0.253 698 T C 0.725 175.297 174.700 -0.212 0.000 1.047 698 T CA -0.155 61.715 62.100 -0.384 0.000 0.944 698 T CB -0.582 67.824 68.868 -0.769 0.000 1.016 698 T HN 0.189 nan 8.240 nan 0.000 0.544 699 L N 0.805 121.929 121.223 -0.163 0.000 3.597 699 L HA -0.186 4.153 4.340 -0.001 0.000 0.440 699 L C 1.135 177.966 176.870 -0.065 0.000 1.277 699 L CA 0.452 55.226 54.840 -0.110 0.000 0.852 699 L CB -2.224 39.780 42.059 -0.092 0.000 1.708 699 L HN 0.742 nan 8.230 nan 0.000 0.885 700 G N -1.102 107.674 108.800 -0.041 0.000 2.142 700 G HA2 -0.093 3.866 3.960 -0.001 0.000 0.225 700 G HA3 -0.093 3.866 3.960 -0.001 0.000 0.225 700 G C 0.513 175.448 174.900 0.060 0.000 1.015 700 G CA 0.107 45.225 45.100 0.030 0.000 0.716 700 G HN 1.068 nan 8.290 nan 0.000 0.508 701 G N -0.510 108.305 108.800 0.026 0.000 2.572 701 G HA2 0.554 4.514 3.960 -0.001 0.000 0.261 701 G HA3 0.554 4.514 3.960 -0.001 0.000 0.261 701 G C 0.367 175.452 174.900 0.309 0.000 1.197 701 G CA 0.699 45.859 45.100 0.101 0.000 0.870 701 G HN 1.167 nan 8.290 nan 0.000 0.548 702 S N 1.600 117.488 115.700 0.313 0.000 2.489 702 S HA 0.477 4.946 4.470 -0.001 0.000 0.277 702 S C -1.804 172.913 174.600 0.196 0.000 1.230 702 S CA -1.469 56.890 58.200 0.265 0.000 1.053 702 S CB 0.929 64.239 63.200 0.182 0.000 0.955 702 S HN 0.464 nan 8.310 nan 0.000 0.488 703 P HA 0.009 nan 4.420 nan 0.000 0.268 703 P C -0.790 176.231 177.300 -0.464 0.000 1.208 703 P CA 0.240 62.921 63.100 -0.697 0.000 0.777 703 P CB -0.128 31.031 31.700 -0.902 0.000 0.875 704 Y N -1.490 118.402 120.300 -0.680 0.000 3.001 704 Y HA -0.166 4.383 4.550 -0.001 0.000 0.199 704 Y C -1.401 174.381 175.900 -0.196 0.000 1.320 704 Y CA -0.116 57.753 58.100 -0.383 0.000 0.974 704 Y CB -2.552 35.713 38.460 -0.325 0.000 1.291 704 Y HN 0.408 nan 8.280 nan 0.000 0.465 705 P HA 0.122 nan 4.420 nan 0.000 0.262 705 P C 1.205 178.533 177.300 0.048 0.000 1.182 705 P CA 1.725 64.862 63.100 0.060 0.000 0.761 705 P CB 1.226 33.011 31.700 0.142 0.000 0.795 706 G N 3.042 111.865 108.800 0.038 0.000 2.184 706 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.264 706 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.264 706 G C 0.117 175.015 174.900 -0.005 0.000 0.975 706 G CA -0.137 44.975 45.100 0.020 0.000 0.642 706 G HN 0.549 nan 8.290 nan 0.000 0.536 707 I N 2.271 122.834 120.570 -0.012 0.000 2.330 707 I HA 0.282 4.451 4.170 -0.001 0.000 0.286 707 I C -2.130 173.941 176.117 -0.076 0.000 1.025 707 I CA -2.239 59.024 61.300 -0.062 0.000 1.197 707 I CB 1.697 39.640 38.000 -0.094 0.000 1.358 707 I HN -0.143 nan 8.210 nan 0.000 0.467 708 P HA -0.028 nan 4.420 nan 0.000 0.269 708 P C 1.179 178.403 177.300 -0.126 0.000 1.209 708 P CA -0.271 62.791 63.100 -0.063 0.000 0.776 708 P CB 0.705 32.383 31.700 -0.037 0.000 0.876 709 V N 0.627 120.468 119.914 -0.121 0.000 2.568 709 V HA -0.251 3.868 4.120 -0.001 0.000 0.253 709 V C 1.588 177.530 176.094 -0.253 0.000 1.072 709 V CA 1.698 63.856 62.300 -0.236 0.000 1.084 709 V CB -1.537 30.200 31.823 -0.144 0.000 0.676 709 V HN 0.381 nan 8.190 nan 0.000 0.469 710 E N 1.723 121.890 120.200 -0.055 0.000 2.209 710 E HA -0.218 4.131 4.350 -0.001 0.000 0.196 710 E C 2.043 178.689 176.600 0.076 0.000 0.993 710 E CA 1.766 58.212 56.400 0.078 0.000 0.819 710 E CB -0.254 29.485 29.700 0.065 0.000 0.745 710 E HN 1.008 nan 8.360 nan 0.000 0.477 711 E N -0.497 119.671 120.200 -0.054 0.000 2.526 711 E HA 0.047 4.396 4.350 -0.001 0.000 0.208 711 E C 1.514 178.028 176.600 -0.143 0.000 0.997 711 E CA -0.148 56.226 56.400 -0.044 0.000 0.961 711 E CB 0.005 29.668 29.700 -0.062 0.000 1.030 711 E HN 0.104 nan 8.360 nan 0.000 0.483 712 L N 0.561 121.585 121.223 -0.331 0.000 2.141 712 L HA 0.029 4.368 4.340 -0.001 0.000 0.209 712 L C 1.472 178.137 176.870 -0.342 0.000 1.094 712 L CA 1.502 56.068 54.840 -0.457 0.000 0.763 712 L CB -0.441 41.215 42.059 -0.672 0.000 0.908 712 L HN 0.081 nan 8.230 nan 0.000 0.437 713 F N 0.198 120.136 119.950 -0.021 0.000 2.069 713 F HA -0.242 4.284 4.527 -0.002 0.000 0.298 713 F C 2.406 178.270 175.800 0.107 0.000 1.113 713 F CA 1.789 59.865 58.000 0.127 0.000 1.214 713 F CB -0.894 38.197 39.000 0.152 0.000 0.978 713 F HN -0.003 nan 8.300 nan 0.000 0.474 714 K N 0.171 120.685 120.400 0.190 0.000 2.103 714 K HA -0.062 4.257 4.320 -0.001 0.000 0.204 714 K C 2.093 178.708 176.600 0.025 0.000 1.052 714 K CA 1.002 57.328 56.287 0.065 0.000 0.945 714 K CB -0.423 32.099 32.500 0.037 0.000 0.722 714 K HN 0.270 nan 8.250 nan 0.000 0.443 715 L N 0.599 121.811 121.223 -0.018 0.000 2.046 715 L HA -0.198 4.141 4.340 -0.001 0.000 0.208 715 L C 2.323 179.223 176.870 0.050 0.000 1.077 715 L CA 0.609 55.428 54.840 -0.035 0.000 0.747 715 L CB -0.319 41.635 42.059 -0.176 0.000 0.896 715 L HN 0.141 nan 8.230 nan 0.000 0.432 716 L N -0.034 121.215 121.223 0.044 0.000 2.083 716 L HA -0.199 4.140 4.340 -0.001 0.000 0.209 716 L C 2.479 179.445 176.870 0.159 0.000 1.083 716 L CA 1.772 56.681 54.840 0.116 0.000 0.752 716 L CB -0.464 41.645 42.059 0.083 0.000 0.899 716 L HN 0.108 nan 8.230 nan 0.000 0.433 717 K N -0.648 119.826 120.400 0.123 0.000 2.148 717 K HA -0.155 4.164 4.320 -0.001 0.000 0.204 717 K C 1.636 178.260 176.600 0.041 0.000 1.050 717 K CA 1.362 57.670 56.287 0.036 0.000 0.942 717 K CB -0.085 32.333 32.500 -0.137 0.000 0.724 717 K HN 0.380 nan 8.250 nan 0.000 0.446 718 E N -0.461 119.770 120.200 0.052 0.000 2.511 718 E HA -0.008 4.342 4.350 -0.001 0.000 0.196 718 E C 0.731 177.386 176.600 0.092 0.000 1.066 718 E CA 0.329 56.763 56.400 0.056 0.000 0.871 718 E CB 0.341 30.067 29.700 0.044 0.000 0.863 718 E HN 0.486 nan 8.360 nan 0.000 0.520 719 G N 1.254 110.127 108.800 0.123 0.000 2.175 719 G HA2 -0.308 3.651 3.960 -0.001 0.000 0.244 719 G HA3 -0.308 3.651 3.960 -0.001 0.000 0.244 719 G C 0.097 175.083 174.900 0.143 0.000 0.982 719 G CA 0.087 45.270 45.100 0.137 0.000 0.641 719 G HN 0.510 nan 8.290 nan 0.000 0.527 720 H N 1.428 120.540 119.070 0.070 0.000 2.897 720 H HA 0.523 5.078 4.556 -0.001 0.000 0.347 720 H C 0.149 175.521 175.328 0.073 0.000 1.068 720 H CA 0.426 56.511 56.048 0.060 0.000 1.426 720 H CB 0.471 30.252 29.762 0.031 0.000 1.410 720 H HN 0.248 nan 8.280 nan 0.000 0.597 721 R N 4.028 124.114 120.500 -0.691 0.000 2.774 721 R HA 0.255 4.594 4.340 -0.001 0.000 0.272 721 R C -0.031 175.894 176.300 -0.625 0.000 1.000 721 R CA -1.027 54.780 56.100 -0.489 0.000 0.906 721 R CB 1.634 31.840 30.300 -0.157 0.000 1.227 721 R HN 0.675 nan 8.270 nan 0.000 0.468 722 M N 1.226 120.454 119.600 -0.620 0.000 2.232 722 M HA 0.074 4.553 4.480 -0.001 0.000 0.321 722 M C 0.206 176.540 176.300 0.057 0.000 1.101 722 M CA 0.554 55.576 55.300 -0.465 0.000 1.181 722 M CB 0.358 32.339 32.600 -1.031 0.000 1.432 722 M HN 0.281 nan 8.290 nan 0.000 0.457 723 D N 1.298 121.777 120.400 0.131 0.000 2.411 723 D HA 0.161 4.800 4.640 -0.001 0.000 0.251 723 D C -0.374 175.979 176.300 0.088 0.000 1.201 723 D CA -0.254 53.831 54.000 0.142 0.000 0.996 723 D CB 0.637 41.481 40.800 0.074 0.000 1.101 723 D HN 0.371 nan 8.370 nan 0.000 0.504 724 K N 0.929 121.023 120.400 -0.509 0.000 2.339 724 K HA 0.229 4.548 4.320 -0.001 0.000 0.286 724 K C -2.360 174.069 176.600 -0.285 0.000 1.050 724 K CA -1.173 54.648 56.287 -0.777 0.000 0.956 724 K CB 0.429 32.225 32.500 -1.173 0.000 0.990 724 K HN 0.021 nan 8.250 nan 0.000 0.475 725 P HA -0.004 nan 4.420 nan 0.000 0.269 725 P C -0.169 177.024 177.300 -0.179 0.000 1.215 725 P CA -0.080 62.856 63.100 -0.274 0.000 0.780 725 P CB 1.041 32.528 31.700 -0.355 0.000 0.898 726 A N 3.142 125.878 122.820 -0.139 0.000 1.873 726 A HA -0.195 4.124 4.320 -0.001 0.000 0.218 726 A C 1.261 178.804 177.584 -0.067 0.000 1.193 726 A CA 1.554 53.534 52.037 -0.096 0.000 0.629 726 A CB -0.978 17.977 19.000 -0.074 0.000 0.826 726 A HN 0.611 nan 8.150 nan 0.000 0.447 727 N N -0.430 118.261 118.700 -0.015 0.000 2.843 727 N HA 0.173 4.912 4.740 -0.001 0.000 0.284 727 N C -0.914 174.700 175.510 0.174 0.000 1.274 727 N CA 0.230 53.329 53.050 0.082 0.000 1.045 727 N CB -0.024 38.557 38.487 0.156 0.000 1.370 727 N HN 0.429 nan 8.380 nan 0.000 0.525 728 C N 0.666 119.959 119.300 -0.011 0.000 2.609 728 C HA 0.452 4.911 4.460 -0.001 0.000 0.313 728 C C 0.689 175.591 174.990 -0.147 0.000 1.175 728 C CA -0.478 58.461 59.018 -0.131 0.000 1.434 728 C CB 0.682 28.277 27.740 -0.241 0.000 2.005 728 C HN 0.539 nan 8.230 nan 0.000 0.471 729 T N 2.191 116.663 114.554 -0.136 0.000 2.849 729 T HA 0.201 4.550 4.350 -0.001 0.000 0.284 729 T C 1.051 175.711 174.700 -0.067 0.000 1.004 729 T CA 0.077 62.107 62.100 -0.116 0.000 1.021 729 T CB 0.656 69.470 68.868 -0.089 0.000 1.013 729 T HN 0.806 nan 8.240 nan 0.000 0.527 730 N N 0.355 119.032 118.700 -0.038 0.000 2.104 730 N HA -0.190 4.549 4.740 -0.001 0.000 0.190 730 N C 1.805 177.326 175.510 0.019 0.000 1.024 730 N CA 1.964 55.027 53.050 0.021 0.000 0.853 730 N CB -0.285 38.208 38.487 0.010 0.000 1.008 730 N HN 0.848 nan 8.380 nan 0.000 0.424 731 E N -0.161 120.030 120.200 -0.015 0.000 2.058 731 E HA -0.184 4.165 4.350 -0.001 0.000 0.194 731 E C 1.934 178.504 176.600 -0.049 0.000 0.997 731 E CA 1.179 57.565 56.400 -0.025 0.000 0.801 731 E CB -0.161 29.532 29.700 -0.012 0.000 0.746 731 E HN 0.429 nan 8.360 nan 0.000 0.450 732 L N -0.111 121.068 121.223 -0.073 0.000 2.093 732 L HA -0.176 4.163 4.340 -0.001 0.000 0.208 732 L C 2.536 179.329 176.870 -0.127 0.000 1.085 732 L CA 1.018 55.769 54.840 -0.149 0.000 0.755 732 L CB -0.441 41.404 42.059 -0.356 0.000 0.904 732 L HN 0.285 nan 8.230 nan 0.000 0.435 733 Y N -0.009 120.160 120.300 -0.218 0.000 2.242 733 Y HA -0.220 4.329 4.550 -0.002 0.000 0.291 733 Y C 2.514 178.291 175.900 -0.205 0.000 1.137 733 Y CA 1.253 59.237 58.100 -0.192 0.000 1.181 733 Y CB -0.027 38.359 38.460 -0.123 0.000 0.989 733 Y HN 0.068 nan 8.280 nan 0.000 0.527 734 M N -0.565 118.906 119.600 -0.214 0.000 2.229 734 M HA -0.219 4.260 4.480 -0.001 0.000 0.264 734 M C 2.330 178.426 176.300 -0.340 0.000 1.063 734 M CA 1.504 56.619 55.300 -0.309 0.000 1.114 734 M CB -1.110 31.398 32.600 -0.153 0.000 1.387 734 M HN 0.499 nan 8.290 nan 0.000 0.420 735 M N -0.175 119.269 119.600 -0.260 0.000 2.086 735 M HA -0.221 4.258 4.480 -0.001 0.000 0.261 735 M C 2.143 178.196 176.300 -0.412 0.000 1.067 735 M CA 1.592 56.749 55.300 -0.239 0.000 1.116 735 M CB -0.042 32.487 32.600 -0.118 0.000 1.348 735 M HN 0.150 nan 8.290 nan 0.000 0.407 736 M N -0.334 118.944 119.600 -0.538 0.000 2.080 736 M HA -0.220 4.259 4.480 -0.001 0.000 0.260 736 M C 2.091 177.520 176.300 -1.453 0.000 1.068 736 M CA 1.538 56.236 55.300 -1.003 0.000 1.109 736 M CB -0.561 31.492 32.600 -0.912 0.000 1.342 736 M HN 0.192 nan 8.290 nan 0.000 0.405 737 R N 0.552 120.415 120.500 -1.061 0.000 2.120 737 R HA -0.112 4.227 4.340 -0.001 0.000 0.234 737 R C 1.498 177.360 176.300 -0.730 0.000 1.123 737 R CA 1.252 56.878 56.100 -0.789 0.000 0.975 737 R CB -1.069 28.823 30.300 -0.679 0.000 0.866 737 R HN 0.449 nan 8.270 nan 0.000 0.446 738 D N -0.126 119.874 120.400 -0.666 0.000 2.183 738 D HA -0.078 4.561 4.640 -0.001 0.000 0.203 738 D C 1.765 177.806 176.300 -0.431 0.000 0.969 738 D CA 0.745 54.382 54.000 -0.605 0.000 0.842 738 D CB -0.264 40.373 40.800 -0.272 0.000 0.957 738 D HN 0.146 nan 8.370 nan 0.000 0.484 739 C N 0.253 119.248 119.300 -0.508 0.000 2.432 739 C HA -0.093 4.366 4.460 -0.001 0.000 0.282 739 C C 1.439 176.238 174.990 -0.317 0.000 1.388 739 C CA -0.135 58.656 59.018 -0.378 0.000 1.777 739 C CB -0.906 26.557 27.740 -0.461 0.000 1.882 739 C HN 0.435 nan 8.230 nan 0.000 0.520 740 W N 0.073 121.064 121.300 -0.515 0.000 3.194 740 W HA 0.314 4.973 4.660 -0.001 0.000 0.408 740 W C 0.643 177.052 176.519 -0.182 0.000 1.072 740 W CA -1.170 55.693 57.345 -0.804 0.000 1.953 740 W CB -1.726 27.073 29.460 -1.101 0.000 1.091 740 W HN 0.502 nan 8.180 nan 0.000 0.699 741 H N -0.136 119.029 119.070 0.158 0.000 2.897 741 H HA 0.184 4.739 4.556 -0.002 0.000 0.347 741 H C 1.571 177.096 175.328 0.328 0.000 1.068 741 H CA 0.562 56.719 56.048 0.182 0.000 1.426 741 H CB 1.638 31.458 29.762 0.096 0.000 1.410 741 H HN 0.063 nan 8.280 nan 0.000 0.597 742 A N 3.754 126.824 122.820 0.418 0.000 1.902 742 A HA -0.080 4.239 4.320 -0.001 0.000 0.217 742 A C 0.836 178.559 177.584 0.231 0.000 1.181 742 A CA 0.805 53.037 52.037 0.325 0.000 0.623 742 A CB -0.081 19.054 19.000 0.226 0.000 0.818 742 A HN 0.411 nan 8.150 nan 0.000 0.443 743 V N 1.421 121.442 119.914 0.179 0.000 2.427 743 V HA 0.102 4.221 4.120 -0.001 0.000 0.268 743 V C -1.447 174.722 176.094 0.124 0.000 1.046 743 V CA -0.773 61.591 62.300 0.108 0.000 0.970 743 V CB 0.924 32.772 31.823 0.040 0.000 1.001 743 V HN 0.259 nan 8.190 nan 0.000 0.476 744 P HA -0.185 nan 4.420 nan 0.000 0.216 744 P C 1.831 179.176 177.300 0.075 0.000 1.153 744 P CA 1.801 64.965 63.100 0.106 0.000 0.858 744 P CB 0.099 31.839 31.700 0.067 0.000 0.789 745 S N -1.291 114.437 115.700 0.046 0.000 2.507 745 S HA -0.162 4.307 4.470 -0.001 0.000 0.235 745 S C 1.806 176.410 174.600 0.006 0.000 0.988 745 S CA 0.847 59.061 58.200 0.024 0.000 0.944 745 S CB -1.029 62.179 63.200 0.013 0.000 0.762 745 S HN 0.260 nan 8.310 nan 0.000 0.526 746 Q N 0.390 120.188 119.800 -0.003 0.000 2.424 746 Q HA 0.194 4.533 4.340 -0.001 0.000 0.204 746 Q C 0.397 176.430 176.000 0.057 0.000 0.933 746 Q CA 0.115 55.873 55.803 -0.075 0.000 0.929 746 Q CB 0.228 28.799 28.738 -0.277 0.000 1.037 746 Q HN 0.575 nan 8.270 nan 0.000 0.511 747 R N 1.725 122.298 120.500 0.123 0.000 2.560 747 R HA 0.221 4.560 4.340 -0.001 0.000 0.270 747 R C -2.249 174.065 176.300 0.022 0.000 1.074 747 R CA -1.685 54.494 56.100 0.131 0.000 1.140 747 R CB -0.095 30.265 30.300 0.101 0.000 1.073 747 R HN -0.017 nan 8.270 nan 0.000 0.527 748 P HA 0.004 nan 4.420 nan 0.000 0.274 748 P C -0.420 176.790 177.300 -0.151 0.000 1.246 748 P CA -0.283 62.774 63.100 -0.072 0.000 0.795 748 P CB 0.661 32.312 31.700 -0.081 0.000 1.006 749 T N -2.224 112.250 114.554 -0.133 0.000 2.847 749 T HA 0.270 4.619 4.350 -0.001 0.000 0.279 749 T C 1.075 175.631 174.700 -0.240 0.000 0.984 749 T CA -0.320 61.674 62.100 -0.177 0.000 0.988 749 T CB 0.046 68.876 68.868 -0.062 0.000 1.040 749 T HN 0.077 nan 8.240 nan 0.000 0.528 750 F N 0.392 120.286 119.950 -0.093 0.000 2.216 750 F HA 0.107 4.633 4.527 -0.002 0.000 0.300 750 F C 2.551 178.274 175.800 -0.129 0.000 1.085 750 F CA 1.129 59.027 58.000 -0.170 0.000 1.326 750 F CB -0.468 38.419 39.000 -0.188 0.000 1.027 750 F HN 0.666 nan 8.300 nan 0.000 0.497 751 K N 0.349 120.793 120.400 0.074 0.000 2.057 751 K HA -0.222 4.098 4.320 -0.001 0.000 0.207 751 K C 1.945 178.563 176.600 0.031 0.000 1.049 751 K CA 1.653 57.967 56.287 0.046 0.000 0.931 751 K CB -0.155 32.364 32.500 0.031 0.000 0.714 751 K HN 0.324 nan 8.250 nan 0.000 0.440 752 Q N 0.370 120.171 119.800 0.003 0.000 2.119 752 Q HA -0.097 4.242 4.340 -0.001 0.000 0.201 752 Q C 2.240 178.244 176.000 0.007 0.000 0.972 752 Q CA 1.200 57.003 55.803 0.001 0.000 0.847 752 Q CB -0.022 28.705 28.738 -0.019 0.000 0.903 752 Q HN 0.333 nan 8.270 nan 0.000 0.433 753 L N -0.124 121.088 121.223 -0.018 0.000 2.083 753 L HA -0.173 4.166 4.340 -0.001 0.000 0.209 753 L C 2.312 179.223 176.870 0.069 0.000 1.083 753 L CA 0.702 55.539 54.840 -0.004 0.000 0.752 753 L CB -0.382 41.613 42.059 -0.106 0.000 0.899 753 L HN 0.094 nan 8.230 nan 0.000 0.433 754 V N -0.152 119.805 119.914 0.072 0.000 2.343 754 V HA -0.270 3.849 4.120 -0.001 0.000 0.247 754 V C 2.345 178.568 176.094 0.216 0.000 1.051 754 V CA 1.800 64.192 62.300 0.153 0.000 1.036 754 V CB -0.439 31.435 31.823 0.085 0.000 0.654 754 V HN 0.453 nan 8.190 nan 0.000 0.451 755 E N -0.112 120.163 120.200 0.125 0.000 2.077 755 E HA -0.231 4.118 4.350 -0.001 0.000 0.193 755 E C 1.982 178.628 176.600 0.076 0.000 0.989 755 E CA 1.526 57.983 56.400 0.096 0.000 0.800 755 E CB -0.175 29.560 29.700 0.059 0.000 0.746 755 E HN 0.602 nan 8.360 nan 0.000 0.452 756 D N 0.552 120.993 120.400 0.069 0.000 2.117 756 D HA -0.104 4.535 4.640 -0.001 0.000 0.198 756 D C 2.082 178.421 176.300 0.065 0.000 0.982 756 D CA 0.781 54.813 54.000 0.052 0.000 0.828 756 D CB -0.141 40.683 40.800 0.039 0.000 0.967 756 D HN 0.144 nan 8.370 nan 0.000 0.464 757 L N 0.647 121.945 121.223 0.125 0.000 2.141 757 L HA -0.160 4.179 4.340 -0.001 0.000 0.209 757 L C 2.127 178.985 176.870 -0.020 0.000 1.094 757 L CA 0.889 55.815 54.840 0.144 0.000 0.763 757 L CB -0.217 42.039 42.059 0.329 0.000 0.908 757 L HN -0.063 nan 8.230 nan 0.000 0.437 758 D N 0.227 120.595 120.400 -0.053 0.000 2.117 758 D HA -0.233 4.406 4.640 -0.001 0.000 0.197 758 D C 2.296 178.493 176.300 -0.172 0.000 0.987 758 D CA 1.234 55.044 54.000 -0.317 0.000 0.829 758 D CB 0.081 40.829 40.800 -0.087 0.000 0.961 758 D HN 0.073 nan 8.370 nan 0.000 0.460 759 R N -0.011 120.453 120.500 -0.060 0.000 2.073 759 R HA -0.082 4.257 4.340 -0.001 0.000 0.234 759 R C 2.533 178.815 176.300 -0.029 0.000 1.134 759 R CA 1.329 57.409 56.100 -0.034 0.000 0.952 759 R CB -0.376 29.921 30.300 -0.005 0.000 0.850 759 R HN 0.254 nan 8.270 nan 0.000 0.433 760 I N 0.935 121.498 120.570 -0.013 0.000 2.163 760 I HA -0.297 3.872 4.170 -0.001 0.000 0.243 760 I C 2.383 178.499 176.117 -0.000 0.000 1.085 760 I CA 0.794 62.103 61.300 0.016 0.000 1.347 760 I CB -0.325 37.702 38.000 0.045 0.000 1.044 760 I HN 0.261 nan 8.210 nan 0.000 0.408 761 L N 0.516 121.698 121.223 -0.069 0.000 2.012 761 L HA -0.208 4.131 4.340 -0.001 0.000 0.210 761 L C 2.480 179.305 176.870 -0.075 0.000 1.073 761 L CA 2.145 56.923 54.840 -0.103 0.000 0.748 761 L CB -0.971 40.935 42.059 -0.254 0.000 0.891 761 L HN 0.153 nan 8.230 nan 0.000 0.431 762 T N -0.155 114.345 114.554 -0.090 0.000 2.833 762 T HA -0.129 4.221 4.350 -0.001 0.000 0.269 762 T C 1.610 176.300 174.700 -0.017 0.000 1.054 762 T CA 1.451 63.518 62.100 -0.055 0.000 1.135 762 T CB -0.265 68.570 68.868 -0.055 0.000 0.869 762 T HN 0.273 nan 8.240 nan 0.000 0.466 763 L N 1.200 122.423 121.223 -0.001 0.000 2.653 763 L HA 0.203 4.542 4.340 -0.001 0.000 0.232 763 L C 0.416 177.317 176.870 0.050 0.000 1.169 763 L CA 0.052 54.904 54.840 0.020 0.000 0.951 763 L CB -0.273 41.798 42.059 0.020 0.000 1.181 763 L HN 0.176 nan 8.230 nan 0.000 0.460 764 T N 0.000 114.589 114.554 0.059 0.000 3.816 764 T HA 0.000 4.349 4.350 -0.001 0.000 0.228 764 T CA 0.000 62.167 62.100 0.112 0.000 1.349 764 T CB 0.000 68.975 68.868 0.179 0.000 0.612 764 T HN 0.000 nan 8.240 nan 0.000 0.658