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 2pz5_1_B DATA FIRST_RESID 468 DATA SEQUENCE LPEDPKWEFP RDKLTLGKPL XXXXXXQVVM AEAVGIDKDK PKEAVTVAVK DATA SEQUENCE MLKDDATEKD LSDLVSEMEM MKMIGKHKNI ITLLGACTQD GPLYVIVEYA DATA SEQUENCE SKGNLREYLR ARRPPXXXXX XXXXXXXXEQ 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 0.000 176.870 176.870 0.000 0.000 1.165 468 L CA 0.000 54.836 54.840 -0.006 0.000 0.813 468 L CB 0.000 42.054 42.059 -0.008 0.000 0.961 469 P HA 0.277 nan 4.420 nan 0.000 0.269 469 P C -0.283 177.030 177.300 0.022 0.000 1.209 469 P CA -0.004 63.104 63.100 0.012 0.000 0.776 469 P CB 0.535 32.243 31.700 0.013 0.000 0.876 470 E N 1.336 121.550 120.200 0.024 0.000 2.316 470 E HA 0.196 4.546 4.350 0.001 0.000 0.275 470 E C -0.295 176.337 176.600 0.053 0.000 1.029 470 E CA -0.337 56.083 56.400 0.034 0.000 0.871 470 E CB 0.200 29.915 29.700 0.024 0.000 1.022 470 E HN 0.486 nan 8.360 nan 0.000 0.418 471 D N 3.346 123.795 120.400 0.082 0.000 2.443 471 D HA 0.298 4.938 4.640 0.001 0.000 0.281 471 D C -2.041 174.342 176.300 0.139 0.000 1.210 471 D CA -2.152 51.923 54.000 0.125 0.000 0.875 471 D CB 1.412 42.317 40.800 0.176 0.000 1.125 471 D HN 0.108 nan 8.370 nan 0.000 0.503 472 P HA -0.272 nan 4.420 nan 0.000 0.218 472 P C 1.315 178.632 177.300 0.029 0.000 1.165 472 P CA 2.173 65.302 63.100 0.049 0.000 0.922 472 P CB 0.109 31.821 31.700 0.019 0.000 0.794 473 K N -1.811 118.575 120.400 -0.024 0.000 2.173 473 K HA -0.198 4.123 4.320 0.001 0.000 0.207 473 K C 1.632 178.062 176.600 -0.283 0.000 1.046 473 K CA 1.934 58.106 56.287 -0.192 0.000 0.929 473 K CB -1.156 31.166 32.500 -0.297 0.000 0.720 473 K HN 0.296 nan 8.250 nan 0.000 0.453 474 W N 1.074 122.396 121.300 0.038 0.000 3.013 474 W HA 0.258 4.918 4.660 0.001 0.000 0.280 474 W C 0.254 176.824 176.519 0.085 0.000 1.249 474 W CA -0.800 56.575 57.345 0.050 0.000 1.577 474 W CB 0.417 29.896 29.460 0.032 0.000 1.057 474 W HN 0.007 nan 8.180 nan 0.000 0.613 475 E N 1.064 121.425 120.200 0.268 0.000 2.413 475 E HA 0.075 4.426 4.350 0.001 0.000 0.263 475 E C -1.146 175.611 176.600 0.261 0.000 1.015 475 E CA 0.237 56.768 56.400 0.218 0.000 0.916 475 E CB 0.210 29.984 29.700 0.123 0.000 0.947 475 E HN -0.052 nan 8.360 nan 0.000 0.440 476 F N 4.605 124.607 119.950 0.087 0.000 2.547 476 F HA 0.469 4.996 4.527 0.001 0.000 0.316 476 F C -2.356 173.479 175.800 0.059 0.000 1.121 476 F CA -2.688 55.356 58.000 0.074 0.000 0.911 476 F CB 1.769 40.827 39.000 0.096 0.000 1.179 476 F HN 0.382 nan 8.300 nan 0.000 0.443 477 P HA 0.187 nan 4.420 nan 0.000 0.262 477 P C 0.173 177.273 177.300 -0.334 0.000 1.199 477 P CA 0.253 63.070 63.100 -0.471 0.000 0.763 477 P CB 0.594 31.987 31.700 -0.512 0.000 0.790 478 R N 2.604 123.049 120.500 -0.092 0.000 2.152 478 R HA -0.122 4.219 4.340 0.001 0.000 0.232 478 R C 1.360 177.679 176.300 0.031 0.000 1.117 478 R CA 1.517 57.639 56.100 0.037 0.000 0.981 478 R CB -0.290 30.025 30.300 0.025 0.000 0.870 478 R HN 0.626 nan 8.270 nan 0.000 0.451 479 D N 0.114 120.490 120.400 -0.040 0.000 2.363 479 D HA -0.105 4.536 4.640 0.001 0.000 0.220 479 D C 0.922 177.209 176.300 -0.022 0.000 0.994 479 D CA 0.616 54.603 54.000 -0.022 0.000 0.890 479 D CB 0.100 40.877 40.800 -0.039 0.000 0.906 479 D HN 0.016 nan 8.370 nan 0.000 0.530 480 K N -0.019 120.342 120.400 -0.064 0.000 2.358 480 K HA 0.191 4.511 4.320 0.001 0.000 0.197 480 K C 0.125 176.850 176.600 0.208 0.000 1.025 480 K CA -0.388 55.895 56.287 -0.007 0.000 1.104 480 K CB 0.824 33.192 32.500 -0.220 0.000 0.855 480 K HN 0.178 nan 8.250 nan 0.000 0.531 481 L N 0.801 122.161 121.223 0.228 0.000 2.333 481 L HA 0.322 4.662 4.340 0.001 0.000 0.280 481 L C -0.924 176.026 176.870 0.134 0.000 1.004 481 L CA 0.057 55.055 54.840 0.263 0.000 0.820 481 L CB 2.013 44.289 42.059 0.363 0.000 1.247 481 L HN -0.145 nan 8.230 nan 0.000 0.416 482 T N 6.174 120.775 114.554 0.079 0.000 2.893 482 T HA 0.465 4.815 4.350 0.001 0.000 0.324 482 T C 0.009 174.706 174.700 -0.006 0.000 1.082 482 T CA -0.403 61.718 62.100 0.035 0.000 0.983 482 T CB 0.224 69.105 68.868 0.022 0.000 1.005 482 T HN 0.399 nan 8.240 nan 0.000 0.475 483 L N 2.706 123.916 121.223 -0.023 0.000 2.485 483 L HA 0.496 4.837 4.340 0.001 0.000 0.275 483 L C 1.230 178.066 176.870 -0.058 0.000 1.207 483 L CA -0.035 54.762 54.840 -0.070 0.000 0.855 483 L CB 0.230 42.230 42.059 -0.099 0.000 1.114 483 L HN 0.733 nan 8.230 nan 0.000 0.485 484 G N 2.085 110.840 108.800 -0.074 0.000 3.211 484 G HA2 0.401 4.362 3.960 0.001 0.000 0.167 484 G HA3 0.401 4.362 3.960 0.001 0.000 0.167 484 G C -0.892 173.974 174.900 -0.057 0.000 1.212 484 G CA -0.708 44.354 45.100 -0.063 0.000 0.928 484 G HN 0.646 nan 8.290 nan 0.000 0.607 485 K N 0.841 121.210 120.400 -0.052 0.000 2.230 485 K HA 0.384 4.704 4.320 0.001 0.000 0.253 485 K C -2.402 174.179 176.600 -0.031 0.000 1.008 485 K CA -0.891 55.374 56.287 -0.035 0.000 0.910 485 K CB 0.860 33.344 32.500 -0.027 0.000 0.994 485 K HN 0.207 nan 8.250 nan 0.000 0.495 486 P HA 0.105 nan 4.420 nan 0.000 0.274 486 P C -0.703 176.604 177.300 0.011 0.000 1.231 486 P CA -0.277 62.818 63.100 -0.007 0.000 0.790 486 P CB 0.816 32.514 31.700 -0.003 0.000 0.951 495 V N 1.088 120.999 119.914 -0.004 0.000 2.547 495 V HA 0.807 4.928 4.120 0.001 0.000 0.299 495 V C -0.142 175.943 176.094 -0.016 0.000 1.040 495 V CA -0.655 61.641 62.300 -0.007 0.000 0.913 495 V CB 1.377 33.209 31.823 0.014 0.000 0.992 495 V HN 0.583 nan 8.190 nan 0.000 0.449 496 V N 1.504 121.395 119.914 -0.038 0.000 3.078 496 V HA 0.671 4.792 4.120 0.001 0.000 0.311 496 V C -0.463 175.595 176.094 -0.059 0.000 1.138 496 V CA -0.908 61.362 62.300 -0.050 0.000 1.007 496 V CB 2.060 33.833 31.823 -0.083 0.000 1.045 496 V HN 0.900 nan 8.190 nan 0.000 0.432 497 M N 2.471 122.026 119.600 -0.077 0.000 2.247 497 M HA 0.803 5.283 4.480 0.001 0.000 0.326 497 M C -0.134 176.082 176.300 -0.139 0.000 1.134 497 M CA 0.215 55.428 55.300 -0.145 0.000 1.136 497 M CB 1.397 33.862 32.600 -0.223 0.000 1.454 497 M HN 1.389 nan 8.290 nan 0.000 0.467 498 A N 2.454 125.181 122.820 -0.154 0.000 2.601 498 A HA 0.609 4.930 4.320 0.001 0.000 0.291 498 A C -1.770 175.755 177.584 -0.097 0.000 1.075 498 A CA -0.842 51.130 52.037 -0.109 0.000 0.671 498 A CB 1.504 20.449 19.000 -0.093 0.000 1.277 498 A HN 0.660 nan 8.150 nan 0.000 0.417 499 E N 0.361 120.530 120.200 -0.051 0.000 2.166 499 E HA 0.611 4.961 4.350 0.001 0.000 0.275 499 E C -0.637 175.978 176.600 0.026 0.000 0.941 499 E CA -0.349 56.035 56.400 -0.026 0.000 0.784 499 E CB 1.946 31.638 29.700 -0.014 0.000 1.115 499 E HN 0.940 nan 8.360 nan 0.000 0.399 500 A N 3.318 126.149 122.820 0.018 0.000 2.293 500 A HA 0.414 4.734 4.320 0.001 0.000 0.312 500 A C -0.308 177.375 177.584 0.165 0.000 1.309 500 A CA -0.674 51.413 52.037 0.083 0.000 0.839 500 A CB 0.600 19.471 19.000 -0.214 0.000 1.155 500 A HN 0.338 nan 8.150 nan 0.000 0.501 501 V N 2.571 122.648 119.914 0.271 0.000 2.470 501 V HA 0.457 4.578 4.120 0.001 0.000 0.276 501 V C 1.489 177.741 176.094 0.263 0.000 1.040 501 V CA 1.405 63.823 62.300 0.196 0.000 1.008 501 V CB 0.460 32.357 31.823 0.123 0.000 0.990 501 V HN 1.838 nan 8.190 nan 0.000 0.477 502 G N 4.406 113.310 108.800 0.173 0.000 2.153 502 G HA2 -0.307 3.654 3.960 0.001 0.000 0.252 502 G HA3 -0.307 3.654 3.960 0.001 0.000 0.252 502 G C 0.793 175.842 174.900 0.248 0.000 0.994 502 G CA 0.556 45.757 45.100 0.168 0.000 0.698 502 G HN 0.790 nan 8.290 nan 0.000 0.521 503 I N -0.082 120.618 120.570 0.217 0.000 2.454 503 I HA 0.004 4.175 4.170 0.001 0.000 0.254 503 I C 0.276 176.423 176.117 0.050 0.000 1.156 503 I CA 0.959 62.303 61.300 0.074 0.000 1.433 503 I CB 0.064 37.901 38.000 -0.271 0.000 1.082 503 I HN 0.091 nan 8.210 nan 0.000 0.432 504 D N 2.197 122.622 120.400 0.042 0.000 2.441 504 D HA 0.111 4.751 4.640 0.001 0.000 0.221 504 D C 1.425 177.745 176.300 0.033 0.000 1.156 504 D CA 0.331 54.345 54.000 0.023 0.000 0.896 504 D CB 1.374 42.182 40.800 0.013 0.000 1.028 504 D HN 0.246 nan 8.370 nan 0.000 0.509 505 K N 2.886 123.303 120.400 0.028 0.000 2.127 505 K HA -0.249 4.071 4.320 0.001 0.000 0.212 505 K C 1.330 177.937 176.600 0.012 0.000 1.050 505 K CA 2.179 58.478 56.287 0.021 0.000 0.929 505 K CB -0.813 31.686 32.500 -0.002 0.000 0.715 505 K HN 0.615 nan 8.250 nan 0.000 0.457 506 D N -0.115 120.288 120.400 0.004 0.000 2.264 506 D HA -0.117 4.524 4.640 0.001 0.000 0.208 506 D C 0.272 176.577 176.300 0.008 0.000 0.966 506 D CA 0.986 54.987 54.000 0.002 0.000 0.864 506 D CB 0.004 40.802 40.800 -0.003 0.000 0.933 506 D HN 0.579 nan 8.370 nan 0.000 0.499 507 K N 0.728 121.137 120.400 0.015 0.000 2.800 507 K HA 0.256 4.577 4.320 0.001 0.000 0.185 507 K C -2.163 174.456 176.600 0.030 0.000 1.082 507 K CA -1.674 54.624 56.287 0.019 0.000 0.978 507 K CB 1.979 34.489 32.500 0.017 0.000 1.364 507 K HN -0.103 nan 8.250 nan 0.000 0.592 508 P HA -0.259 nan 4.420 nan 0.000 0.218 508 P C 1.039 178.362 177.300 0.038 0.000 1.146 508 P CA 1.547 64.668 63.100 0.035 0.000 0.820 508 P CB 0.290 32.002 31.700 0.019 0.000 0.778 509 K N -2.035 118.383 120.400 0.030 0.000 2.374 509 K HA 0.392 4.713 4.320 0.001 0.000 0.202 509 K C 0.862 177.482 176.600 0.032 0.000 1.040 509 K CA 0.695 57.000 56.287 0.029 0.000 1.085 509 K CB -0.887 31.624 32.500 0.018 0.000 0.873 509 K HN 0.288 nan 8.250 nan 0.000 0.539 510 E N 0.629 120.850 120.200 0.035 0.000 2.223 510 E HA 0.635 4.985 4.350 0.001 0.000 0.282 510 E C 0.147 176.772 176.600 0.041 0.000 1.046 510 E CA -0.207 56.212 56.400 0.031 0.000 0.857 510 E CB 0.648 30.363 29.700 0.025 0.000 1.055 510 E HN 0.876 nan 8.360 nan 0.000 0.409 511 A N 1.982 124.822 122.820 0.034 0.000 2.331 511 A HA 0.628 4.948 4.320 0.001 0.000 0.283 511 A C -0.157 177.438 177.584 0.018 0.000 1.142 511 A CA -0.341 51.717 52.037 0.036 0.000 0.812 511 A CB 0.761 19.777 19.000 0.027 0.000 1.074 511 A HN 0.861 nan 8.150 nan 0.000 0.497 512 V N 1.947 121.867 119.914 0.009 0.000 2.656 512 V HA 0.365 4.486 4.120 0.001 0.000 0.307 512 V C 0.256 176.332 176.094 -0.031 0.000 1.051 512 V CA -0.606 61.690 62.300 -0.007 0.000 0.893 512 V CB 2.013 33.829 31.823 -0.011 0.000 0.999 512 V HN 0.927 nan 8.190 nan 0.000 0.426 513 T N 4.850 119.382 114.554 -0.036 0.000 2.834 513 T HA 0.492 4.842 4.350 0.001 0.000 0.298 513 T C 0.039 174.703 174.700 -0.061 0.000 0.966 513 T CA -0.001 62.039 62.100 -0.100 0.000 1.141 513 T CB 0.826 69.604 68.868 -0.149 0.000 0.905 513 T HN 0.838 nan 8.240 nan 0.000 0.535 514 V N 0.129 119.985 119.914 -0.098 0.000 3.105 514 V HA 1.046 5.166 4.120 0.001 0.000 0.311 514 V C -0.875 175.211 176.094 -0.014 0.000 1.287 514 V CA -1.526 60.767 62.300 -0.011 0.000 1.066 514 V CB 1.592 33.383 31.823 -0.052 0.000 1.105 514 V HN 0.944 nan 8.190 nan 0.000 0.462 515 A N 0.088 122.938 122.820 0.050 0.000 2.365 515 A HA 0.918 5.239 4.320 0.001 0.000 0.318 515 A C -1.000 176.580 177.584 -0.007 0.000 1.091 515 A CA -0.692 51.376 52.037 0.052 0.000 0.763 515 A CB 1.822 20.901 19.000 0.131 0.000 1.248 515 A HN 1.483 nan 8.150 nan 0.000 0.442 516 V N 2.120 122.010 119.914 -0.040 0.000 2.531 516 V HA 0.435 4.555 4.120 0.001 0.000 0.301 516 V C -0.119 175.940 176.094 -0.059 0.000 1.034 516 V CA -0.673 61.585 62.300 -0.070 0.000 0.865 516 V CB 1.760 33.477 31.823 -0.176 0.000 0.995 516 V HN 0.939 nan 8.190 nan 0.000 0.424 517 K N 6.403 126.793 120.400 -0.016 0.000 2.185 517 K HA 0.870 5.191 4.320 0.001 0.000 0.269 517 K C -0.621 176.001 176.600 0.036 0.000 0.987 517 K CA -0.533 55.756 56.287 0.004 0.000 0.865 517 K CB 1.247 33.758 32.500 0.019 0.000 1.090 517 K HN 0.846 nan 8.250 nan 0.000 0.450 518 M N 2.374 121.996 119.600 0.037 0.000 2.721 518 M HA 0.383 4.864 4.480 0.001 0.000 0.271 518 M C -1.457 174.887 176.300 0.074 0.000 1.259 518 M CA -1.131 54.234 55.300 0.109 0.000 0.835 518 M CB 1.147 33.832 32.600 0.141 0.000 1.689 518 M HN 0.319 nan 8.290 nan 0.000 0.470 519 L N 1.907 123.183 121.223 0.089 0.000 2.452 519 L HA 0.350 4.691 4.340 0.001 0.000 0.267 519 L C 0.261 177.161 176.870 0.049 0.000 1.188 519 L CA -0.246 54.627 54.840 0.056 0.000 0.821 519 L CB 0.393 42.482 42.059 0.049 0.000 1.102 519 L HN 0.707 nan 8.230 nan 0.000 0.470 520 K N 0.717 121.136 120.400 0.031 0.000 2.102 520 K HA 0.037 4.357 4.320 0.001 0.000 0.244 520 K C 0.401 177.017 176.600 0.027 0.000 1.021 520 K CA -0.550 55.753 56.287 0.025 0.000 0.913 520 K CB 0.684 33.194 32.500 0.017 0.000 1.062 520 K HN 0.448 nan 8.250 nan 0.000 0.485 521 D N 0.950 121.364 120.400 0.024 0.000 2.219 521 D HA -0.136 4.504 4.640 0.001 0.000 0.205 521 D C 0.294 176.605 176.300 0.017 0.000 0.970 521 D CA 1.167 55.180 54.000 0.022 0.000 0.851 521 D CB 0.124 40.936 40.800 0.020 0.000 0.943 521 D HN 0.526 nan 8.370 nan 0.000 0.488 522 D N -0.678 119.731 120.400 0.015 0.000 2.615 522 D HA 0.249 4.890 4.640 0.001 0.000 0.236 522 D C -0.029 176.278 176.300 0.011 0.000 1.233 522 D CA -0.483 53.524 54.000 0.012 0.000 0.829 522 D CB -0.387 40.419 40.800 0.010 0.000 1.024 522 D HN 0.080 nan 8.370 nan 0.000 0.490 523 A N 0.598 123.425 122.820 0.013 0.000 2.425 523 A HA 0.517 4.838 4.320 0.001 0.000 0.242 523 A C 0.893 178.482 177.584 0.009 0.000 1.077 523 A CA -0.069 51.975 52.037 0.012 0.000 0.781 523 A CB 0.159 19.168 19.000 0.016 0.000 1.020 523 A HN 0.405 nan 8.150 nan 0.000 0.494 524 T N -1.673 112.885 114.554 0.006 0.000 2.936 524 T HA 0.385 4.736 4.350 0.001 0.000 0.282 524 T C 0.881 175.583 174.700 0.003 0.000 1.003 524 T CA 0.181 62.283 62.100 0.004 0.000 1.005 524 T CB 1.249 70.119 68.868 0.002 0.000 1.097 524 T HN 0.743 nan 8.240 nan 0.000 0.532 525 E N 0.201 120.401 120.200 0.002 0.000 2.110 525 E HA -0.203 4.147 4.350 0.001 0.000 0.193 525 E C 1.862 178.460 176.600 -0.002 0.000 0.988 525 E CA 1.127 57.527 56.400 -0.000 0.000 0.804 525 E CB -0.072 29.628 29.700 -0.001 0.000 0.745 525 E HN 0.610 nan 8.360 nan 0.000 0.458 526 K N 1.006 121.404 120.400 -0.003 0.000 2.147 526 K HA -0.149 4.172 4.320 0.001 0.000 0.205 526 K C 1.524 178.120 176.600 -0.006 0.000 1.049 526 K CA 1.788 58.072 56.287 -0.006 0.000 0.936 526 K CB -0.121 32.375 32.500 -0.006 0.000 0.722 526 K HN 0.177 nan 8.250 nan 0.000 0.446 527 D N 0.102 120.500 120.400 -0.003 0.000 2.117 527 D HA -0.168 4.473 4.640 0.001 0.000 0.197 527 D C 1.772 178.072 176.300 0.000 0.000 0.987 527 D CA 0.963 54.962 54.000 -0.001 0.000 0.829 527 D CB -0.182 40.620 40.800 0.003 0.000 0.961 527 D HN 0.154 nan 8.370 nan 0.000 0.460 528 L N 1.221 122.444 121.223 0.001 0.000 2.027 528 L HA -0.160 4.181 4.340 0.001 0.000 0.206 528 L C 2.323 179.190 176.870 -0.005 0.000 1.074 528 L CA 1.942 56.783 54.840 0.002 0.000 0.745 528 L CB -0.876 41.184 42.059 0.001 0.000 0.898 528 L HN 0.026 nan 8.230 nan 0.000 0.433 529 S N -1.609 114.086 115.700 -0.008 0.000 2.399 529 S HA -0.178 4.293 4.470 0.001 0.000 0.231 529 S C 1.700 176.290 174.600 -0.016 0.000 1.022 529 S CA 1.154 59.347 58.200 -0.012 0.000 0.983 529 S CB -0.766 62.427 63.200 -0.012 0.000 0.803 529 S HN 0.513 nan 8.310 nan 0.000 0.480 530 D N 1.379 121.770 120.400 -0.015 0.000 2.117 530 D HA 0.022 4.662 4.640 0.001 0.000 0.198 530 D C 1.883 178.173 176.300 -0.017 0.000 0.982 530 D CA 0.678 54.666 54.000 -0.020 0.000 0.828 530 D CB -0.479 40.309 40.800 -0.021 0.000 0.967 530 D HN 0.325 nan 8.370 nan 0.000 0.464 531 L N 0.777 121.994 121.223 -0.009 0.000 2.046 531 L HA -0.130 4.211 4.340 0.001 0.000 0.208 531 L C 2.249 179.108 176.870 -0.017 0.000 1.077 531 L CA 1.289 56.126 54.840 -0.005 0.000 0.747 531 L CB -0.528 41.536 42.059 0.010 0.000 0.896 531 L HN -0.133 nan 8.230 nan 0.000 0.432 532 V N -1.226 118.676 119.914 -0.020 0.000 2.343 532 V HA -0.272 3.849 4.120 0.001 0.000 0.247 532 V C 2.758 178.826 176.094 -0.044 0.000 1.051 532 V CA 1.806 64.087 62.300 -0.031 0.000 1.036 532 V CB -0.808 31.000 31.823 -0.024 0.000 0.654 532 V HN 0.642 nan 8.190 nan 0.000 0.451 533 S N -0.705 114.973 115.700 -0.037 0.000 2.368 533 S HA -0.279 4.191 4.470 0.001 0.000 0.225 533 S C 2.069 176.640 174.600 -0.047 0.000 1.030 533 S CA 2.101 60.276 58.200 -0.041 0.000 0.999 533 S CB -0.273 62.907 63.200 -0.034 0.000 0.844 533 S HN 0.705 nan 8.310 nan 0.000 0.459 534 E N 0.216 120.396 120.200 -0.035 0.000 2.058 534 E HA -0.201 4.149 4.350 0.001 0.000 0.194 534 E C 2.185 178.736 176.600 -0.082 0.000 0.997 534 E CA 1.507 57.896 56.400 -0.020 0.000 0.801 534 E CB -0.298 29.405 29.700 0.005 0.000 0.746 534 E HN 0.673 nan 8.360 nan 0.000 0.450 535 M N 0.550 120.091 119.600 -0.099 0.000 2.080 535 M HA -0.197 4.284 4.480 0.001 0.000 0.260 535 M C 1.751 177.911 176.300 -0.232 0.000 1.068 535 M CA 1.621 56.819 55.300 -0.170 0.000 1.109 535 M CB -0.011 32.505 32.600 -0.139 0.000 1.342 535 M HN -0.004 nan 8.290 nan 0.000 0.405 536 E N 0.260 120.360 120.200 -0.167 0.000 2.110 536 E HA -0.178 4.172 4.350 0.001 0.000 0.193 536 E C 2.022 178.522 176.600 -0.167 0.000 0.988 536 E CA 1.215 57.518 56.400 -0.162 0.000 0.804 536 E CB -0.441 29.201 29.700 -0.097 0.000 0.745 536 E HN 0.539 nan 8.360 nan 0.000 0.458 537 M N -0.065 119.447 119.600 -0.147 0.000 2.117 537 M HA -0.063 4.417 4.480 0.001 0.000 0.262 537 M C 2.288 178.426 176.300 -0.270 0.000 1.065 537 M CA 1.276 56.485 55.300 -0.151 0.000 1.114 537 M CB -0.742 31.806 32.600 -0.087 0.000 1.361 537 M HN 0.137 nan 8.290 nan 0.000 0.408 538 M N -0.801 118.584 119.600 -0.359 0.000 2.213 538 M HA -0.216 4.264 4.480 0.001 0.000 0.263 538 M C 1.954 178.038 176.300 -0.359 0.000 1.062 538 M CA 1.421 56.451 55.300 -0.451 0.000 1.105 538 M CB -0.452 31.890 32.600 -0.430 0.000 1.385 538 M HN 0.191 nan 8.290 nan 0.000 0.417 539 K N 0.268 120.436 120.400 -0.386 0.000 2.062 539 K HA -0.060 4.260 4.320 0.001 0.000 0.205 539 K C 2.360 178.920 176.600 -0.067 0.000 1.051 539 K CA 1.789 57.873 56.287 -0.338 0.000 0.941 539 K CB -0.317 31.937 32.500 -0.410 0.000 0.719 539 K HN 0.403 nan 8.250 nan 0.000 0.440 540 M N 0.748 120.296 119.600 -0.087 0.000 2.254 540 M HA -0.009 4.471 4.480 0.001 0.000 0.265 540 M C 2.103 178.395 176.300 -0.013 0.000 1.066 540 M CA 1.496 56.780 55.300 -0.027 0.000 1.123 540 M CB -0.935 31.641 32.600 -0.040 0.000 1.388 540 M HN 0.024 nan 8.290 nan 0.000 0.425 541 I N 0.627 121.165 120.570 -0.054 0.000 2.286 541 I HA 0.188 4.358 4.170 0.001 0.000 0.248 541 I C 1.541 177.743 176.117 0.142 0.000 1.115 541 I CA 1.443 62.740 61.300 -0.005 0.000 1.392 541 I CB -1.885 36.063 38.000 -0.087 0.000 1.065 541 I HN 0.664 nan 8.210 nan 0.000 0.418 542 G N -0.136 108.740 108.800 0.126 0.000 2.756 542 G HA2 -0.034 3.926 3.960 0.001 0.000 0.678 542 G HA3 -0.034 3.926 3.960 0.001 0.000 0.678 542 G C -0.141 174.860 174.900 0.169 0.000 1.349 542 G CA -0.200 45.016 45.100 0.193 0.000 0.847 542 G HN 0.559 nan 8.290 nan 0.000 0.548 543 K N 0.438 120.906 120.400 0.113 0.000 2.185 543 K HA 0.769 5.090 4.320 0.001 0.000 0.271 543 K C 0.148 176.693 176.600 -0.093 0.000 1.013 543 K CA 0.451 56.756 56.287 0.030 0.000 0.943 543 K CB 1.186 33.696 32.500 0.017 0.000 0.998 543 K HN 1.761 nan 8.250 nan 0.000 0.468 544 H N 0.391 119.320 119.070 -0.234 0.000 3.094 544 H HA 0.229 4.786 4.556 0.001 0.000 0.346 544 H C 0.529 175.733 175.328 -0.206 0.000 1.238 544 H CA -0.407 55.407 56.048 -0.390 0.000 1.209 544 H CB 1.961 31.265 29.762 -0.764 0.000 1.911 544 H HN 0.736 nan 8.280 nan 0.000 0.540 545 K N 2.683 122.611 120.400 -0.787 0.000 2.089 545 K HA -0.181 4.140 4.320 0.001 0.000 0.210 545 K C -0.075 176.478 176.600 -0.078 0.000 1.048 545 K CA 2.221 58.284 56.287 -0.375 0.000 0.926 545 K CB 0.020 32.266 32.500 -0.424 0.000 0.714 545 K HN 0.521 nan 8.250 nan 0.000 0.448 546 N N 0.060 118.873 118.700 0.188 0.000 2.380 546 N HA 0.263 5.003 4.740 0.001 0.000 0.255 546 N C -1.109 174.493 175.510 0.153 0.000 1.158 546 N CA -0.096 53.046 53.050 0.153 0.000 0.878 546 N CB 0.709 39.271 38.487 0.125 0.000 1.138 546 N HN 0.065 nan 8.380 nan 0.000 0.509 547 I N 0.506 121.173 120.570 0.163 0.000 2.569 547 I HA 0.273 4.443 4.170 0.001 0.000 0.290 547 I C -0.437 175.758 176.117 0.130 0.000 1.088 547 I CA -0.989 60.426 61.300 0.190 0.000 1.047 547 I CB 2.149 40.280 38.000 0.218 0.000 1.237 547 I HN -0.041 nan 8.210 nan 0.000 0.421 548 I N 4.875 125.544 120.570 0.165 0.000 2.741 548 I HA -0.030 4.141 4.170 0.001 0.000 0.288 548 I C 0.710 176.863 176.117 0.059 0.000 1.192 548 I CA 0.792 62.153 61.300 0.102 0.000 1.426 548 I CB 0.805 38.887 38.000 0.136 0.000 1.367 548 I HN 0.620 nan 8.210 nan 0.000 0.563 549 T N 5.813 120.386 114.554 0.032 0.000 2.845 549 T HA 0.410 4.760 4.350 0.001 0.000 0.288 549 T C -0.241 174.472 174.700 0.022 0.000 0.980 549 T CA -0.918 61.196 62.100 0.024 0.000 1.071 549 T CB 1.653 70.542 68.868 0.036 0.000 0.941 549 T HN 0.364 nan 8.240 nan 0.000 0.487 550 L N 3.796 125.020 121.223 0.002 0.000 2.367 550 L HA 0.383 4.723 4.340 0.001 0.000 0.275 550 L C 0.355 177.329 176.870 0.173 0.000 1.129 550 L CA -0.167 54.657 54.840 -0.027 0.000 0.839 550 L CB 0.032 41.920 42.059 -0.284 0.000 1.133 550 L HN 0.848 nan 8.230 nan 0.000 0.453 551 L N 4.350 125.658 121.223 0.142 0.000 2.500 551 L HA 0.551 4.892 4.340 0.001 0.000 0.219 551 L C 0.958 177.980 176.870 0.253 0.000 1.057 551 L CA 0.400 55.342 54.840 0.169 0.000 0.854 551 L CB 0.023 42.084 42.059 0.005 0.000 1.078 551 L HN 0.851 nan 8.230 nan 0.000 0.480 552 G N -0.442 108.493 108.800 0.225 0.000 2.321 552 G HA2 0.598 4.559 3.960 0.001 0.000 0.296 552 G HA3 0.598 4.559 3.960 0.001 0.000 0.296 552 G C -2.192 172.819 174.900 0.184 0.000 1.287 552 G CA 0.087 45.370 45.100 0.306 0.000 0.846 552 G HN 0.142 nan 8.290 nan 0.000 0.508 553 A N -1.737 121.229 122.820 0.243 0.000 2.594 553 A HA 0.606 4.926 4.320 0.001 0.000 0.296 553 A C -1.005 176.706 177.584 0.213 0.000 1.061 553 A CA -0.156 51.994 52.037 0.188 0.000 0.689 553 A CB 0.907 19.966 19.000 0.097 0.000 1.280 553 A HN 1.762 nan 8.150 nan 0.000 0.406 554 C N 2.429 121.837 119.300 0.180 0.000 2.225 554 C HA 0.592 5.052 4.460 0.001 0.000 0.323 554 C C 1.545 176.526 174.990 -0.016 0.000 1.164 554 C CA 0.325 59.395 59.018 0.086 0.000 1.565 554 C CB -0.612 27.157 27.740 0.049 0.000 2.124 554 C HN 0.958 nan 8.230 nan 0.000 0.461 555 T N -1.275 113.280 114.554 0.002 0.000 3.084 555 T HA 0.171 4.521 4.350 0.001 0.000 0.270 555 T C 0.179 174.859 174.700 -0.033 0.000 1.008 555 T CA 0.104 62.191 62.100 -0.020 0.000 0.900 555 T CB 0.135 69.008 68.868 0.009 0.000 1.084 555 T HN 0.572 nan 8.240 nan 0.000 0.538 556 Q N 1.605 121.382 119.800 -0.038 0.000 2.365 556 Q HA 0.332 4.673 4.340 0.001 0.000 0.269 556 Q C -0.643 175.323 176.000 -0.056 0.000 1.061 556 Q CA -0.377 55.404 55.803 -0.037 0.000 0.816 556 Q CB 1.511 30.238 28.738 -0.018 0.000 1.325 556 Q HN 0.346 nan 8.270 nan 0.000 0.446 557 D N 1.387 121.759 120.400 -0.048 0.000 2.740 557 D HA -0.168 4.473 4.640 0.001 0.000 0.231 557 D C 0.246 176.503 176.300 -0.072 0.000 1.194 557 D CA 1.675 55.645 54.000 -0.049 0.000 0.673 557 D CB -0.808 39.970 40.800 -0.038 0.000 0.995 557 D HN 0.836 nan 8.370 nan 0.000 0.411 558 G N -0.063 108.680 108.800 -0.095 0.000 2.337 558 G HA2 0.351 4.312 3.960 0.001 0.000 0.298 558 G HA3 0.351 4.312 3.960 0.001 0.000 0.298 558 G C -3.005 171.782 174.900 -0.188 0.000 1.335 558 G CA -0.866 44.150 45.100 -0.139 0.000 0.875 558 G HN 0.036 nan 8.290 nan 0.000 0.579 559 P HA 0.390 nan 4.420 nan 0.000 0.271 559 P C -0.259 176.821 177.300 -0.367 0.000 1.218 559 P CA -0.379 62.596 63.100 -0.209 0.000 0.780 559 P CB 1.375 33.029 31.700 -0.077 0.000 0.901 560 L N 4.221 125.365 121.223 -0.131 0.000 2.462 560 L HA 0.159 4.499 4.340 0.001 0.000 0.272 560 L C -0.928 176.030 176.870 0.147 0.000 1.166 560 L CA 0.253 55.058 54.840 -0.058 0.000 0.880 560 L CB -0.860 41.203 42.059 0.005 0.000 1.142 560 L HN 0.186 nan 8.230 nan 0.000 0.473 561 Y N 4.600 124.918 120.300 0.029 0.000 2.331 561 Y HA 0.489 5.040 4.550 0.001 0.000 0.334 561 Y C -0.302 175.611 175.900 0.023 0.000 0.960 561 Y CA -1.384 56.735 58.100 0.031 0.000 1.130 561 Y CB 1.814 40.306 38.460 0.053 0.000 1.164 561 Y HN 0.245 nan 8.280 nan 0.000 0.458 562 V N 5.938 125.946 119.914 0.157 0.000 2.328 562 V HA 0.379 4.500 4.120 0.001 0.000 0.278 562 V C 0.104 176.222 176.094 0.039 0.000 1.021 562 V CA -0.708 61.630 62.300 0.064 0.000 0.838 562 V CB 0.849 32.681 31.823 0.015 0.000 0.999 562 V HN 0.555 nan 8.190 nan 0.000 0.447 563 I N 6.445 127.033 120.570 0.030 0.000 2.325 563 I HA 0.501 4.671 4.170 0.001 0.000 0.291 563 I C 0.009 176.117 176.117 -0.016 0.000 1.019 563 I CA -0.357 60.936 61.300 -0.012 0.000 1.302 563 I CB 1.377 39.336 38.000 -0.070 0.000 1.401 563 I HN 0.538 nan 8.210 nan 0.000 0.485 564 V N 2.728 122.638 119.914 -0.005 0.000 3.040 564 V HA 0.525 4.646 4.120 0.001 0.000 0.312 564 V C -0.204 175.907 176.094 0.030 0.000 1.115 564 V CA -0.982 61.324 62.300 0.011 0.000 0.998 564 V CB 1.821 33.656 31.823 0.020 0.000 1.042 564 V HN 0.871 nan 8.190 nan 0.000 0.433 565 E N 2.256 122.476 120.200 0.034 0.000 2.442 565 E HA 0.023 4.374 4.350 0.001 0.000 0.262 565 E C -1.169 175.484 176.600 0.088 0.000 1.004 565 E CA -0.228 56.202 56.400 0.050 0.000 0.928 565 E CB 0.499 30.216 29.700 0.028 0.000 0.937 565 E HN 0.880 nan 8.360 nan 0.000 0.446 566 Y N 2.606 122.893 120.300 -0.022 0.000 2.365 566 Y HA 0.399 4.949 4.550 0.001 0.000 0.340 566 Y C -0.618 175.272 175.900 -0.016 0.000 1.016 566 Y CA -0.748 57.341 58.100 -0.019 0.000 1.196 566 Y CB 0.858 39.305 38.460 -0.021 0.000 1.167 566 Y HN 0.627 nan 8.280 nan 0.000 0.509 567 A N 4.731 127.218 122.820 -0.554 0.000 2.294 567 A HA 0.352 4.673 4.320 0.001 0.000 0.316 567 A C 1.038 178.111 177.584 -0.851 0.000 1.359 567 A CA 0.035 51.764 52.037 -0.512 0.000 0.956 567 A CB -0.277 18.556 19.000 -0.277 0.000 1.155 567 A HN 1.007 nan 8.150 nan 0.000 0.544 568 S N 2.554 117.815 115.700 -0.732 0.000 2.442 568 S HA -0.119 4.351 4.470 0.001 0.000 0.236 568 S C 1.192 175.671 174.600 -0.202 0.000 1.007 568 S CA 1.160 59.068 58.200 -0.486 0.000 0.965 568 S CB -0.109 63.021 63.200 -0.116 0.000 0.773 568 S HN 0.605 nan 8.310 nan 0.000 0.504 569 K N 1.608 121.908 120.400 -0.166 0.000 2.404 569 K HA 0.320 4.641 4.320 0.001 0.000 0.194 569 K C 1.402 177.991 176.600 -0.018 0.000 1.023 569 K CA 0.578 56.845 56.287 -0.032 0.000 1.094 569 K CB -0.391 32.102 32.500 -0.011 0.000 0.841 569 K HN 0.562 nan 8.250 nan 0.000 0.523 570 G N 2.602 111.341 108.800 -0.102 0.000 2.642 570 G HA2 -0.304 3.656 3.960 0.001 0.000 0.231 570 G HA3 -0.304 3.656 3.960 0.001 0.000 0.231 570 G C -0.481 174.385 174.900 -0.057 0.000 1.338 570 G CA -0.235 44.832 45.100 -0.055 0.000 0.883 570 G HN 0.487 nan 8.290 nan 0.000 0.570 571 N N -0.387 118.302 118.700 -0.018 0.000 2.513 571 N HA 0.452 5.193 4.740 0.001 0.000 0.274 571 N C 1.328 176.844 175.510 0.011 0.000 1.189 571 N CA -0.003 53.033 53.050 -0.024 0.000 0.975 571 N CB 1.192 39.671 38.487 -0.013 0.000 1.157 571 N HN 1.019 nan 8.380 nan 0.000 0.465 572 L N 0.933 122.142 121.223 -0.024 0.000 2.081 572 L HA -0.137 4.204 4.340 0.001 0.000 0.212 572 L C 2.393 179.325 176.870 0.104 0.000 1.080 572 L CA 1.751 56.600 54.840 0.014 0.000 0.754 572 L CB -0.668 41.368 42.059 -0.038 0.000 0.893 572 L HN 0.821 nan 8.230 nan 0.000 0.433 573 R N -0.458 120.084 120.500 0.071 0.000 2.073 573 R HA -0.178 4.163 4.340 0.001 0.000 0.234 573 R C 2.145 178.493 176.300 0.081 0.000 1.134 573 R CA 1.940 58.089 56.100 0.082 0.000 0.952 573 R CB -0.226 30.122 30.300 0.080 0.000 0.850 573 R HN 0.553 nan 8.270 nan 0.000 0.433 574 E N -0.667 119.580 120.200 0.078 0.000 2.077 574 E HA -0.251 4.099 4.350 0.001 0.000 0.193 574 E C 1.813 178.461 176.600 0.081 0.000 0.989 574 E CA 1.438 57.878 56.400 0.067 0.000 0.800 574 E CB -0.343 29.393 29.700 0.060 0.000 0.746 574 E HN 0.390 nan 8.360 nan 0.000 0.452 575 Y N 1.704 121.989 120.300 -0.025 0.000 2.081 575 Y HA -0.270 4.280 4.550 0.001 0.000 0.280 575 Y C 1.986 177.862 175.900 -0.039 0.000 1.163 575 Y CA 1.676 59.755 58.100 -0.034 0.000 1.135 575 Y CB -0.231 38.203 38.460 -0.043 0.000 0.970 575 Y HN -0.060 nan 8.280 nan 0.000 0.498 576 L N -0.363 120.892 121.223 0.052 0.000 2.056 576 L HA -0.190 4.150 4.340 0.001 0.000 0.207 576 L C 2.607 179.418 176.870 -0.099 0.000 1.078 576 L CA 1.429 56.229 54.840 -0.066 0.000 0.749 576 L CB -0.537 41.525 42.059 0.006 0.000 0.901 576 L HN 0.138 nan 8.230 nan 0.000 0.433 577 R N 0.192 120.664 120.500 -0.046 0.000 2.081 577 R HA -0.106 4.234 4.340 0.001 0.000 0.235 577 R C 2.327 178.587 176.300 -0.066 0.000 1.131 577 R CA 1.327 57.401 56.100 -0.042 0.000 0.960 577 R CB -0.494 29.802 30.300 -0.006 0.000 0.856 577 R HN 0.327 nan 8.270 nan 0.000 0.436 578 A N 0.926 123.696 122.820 -0.084 0.000 2.172 578 A HA -0.076 4.245 4.320 0.001 0.000 0.216 578 A C 1.516 179.018 177.584 -0.136 0.000 1.154 578 A CA 0.865 52.846 52.037 -0.094 0.000 0.701 578 A CB -0.069 18.879 19.000 -0.085 0.000 0.789 578 A HN 0.190 nan 8.150 nan 0.000 0.465 579 R N -0.577 119.810 120.500 -0.189 0.000 2.586 579 R HA 0.206 4.547 4.340 0.001 0.000 0.336 579 R C 0.012 176.230 176.300 -0.136 0.000 1.060 579 R CA -0.294 55.687 56.100 -0.199 0.000 1.079 579 R CB 0.353 30.454 30.300 -0.332 0.000 1.317 579 R HN 0.345 nan 8.270 nan 0.000 0.568 580 R N 1.274 121.713 120.500 -0.101 0.000 2.615 580 R HA 0.167 4.507 4.340 0.001 0.000 0.270 580 R C -2.247 174.017 176.300 -0.060 0.000 1.081 580 R CA -1.647 54.408 56.100 -0.075 0.000 1.154 580 R CB 0.079 30.344 30.300 -0.059 0.000 1.063 580 R HN -0.133 nan 8.270 nan 0.000 0.519 581 P HA 0.001 nan 4.420 nan 0.000 0.264 581 P C -2.048 175.232 177.300 -0.033 0.000 1.183 581 P CA -0.506 62.572 63.100 -0.037 0.000 0.763 581 P CB -0.096 31.586 31.700 -0.030 0.000 0.807 597 Q N 1.732 121.490 119.800 -0.071 0.000 2.469 597 Q HA 0.070 4.411 4.340 0.001 0.000 0.279 597 Q C 0.262 176.220 176.000 -0.071 0.000 1.097 597 Q CA 0.429 56.188 55.803 -0.073 0.000 0.951 597 Q CB 0.620 29.331 28.738 -0.045 0.000 1.297 597 Q HN 0.409 nan 8.270 nan 0.000 0.465 598 M N 1.684 121.238 119.600 -0.076 0.000 2.233 598 M HA 0.173 4.653 4.480 0.001 0.000 0.355 598 M C 0.241 176.530 176.300 -0.018 0.000 1.191 598 M CA -0.146 55.118 55.300 -0.060 0.000 1.101 598 M CB 0.938 33.485 32.600 -0.089 0.000 1.592 598 M HN 0.728 nan 8.290 nan 0.000 0.461 599 T N -0.974 113.582 114.554 0.003 0.000 2.847 599 T HA 0.290 4.640 4.350 0.001 0.000 0.279 599 T C 0.921 175.669 174.700 0.079 0.000 0.984 599 T CA -0.600 61.532 62.100 0.053 0.000 0.988 599 T CB 0.859 69.760 68.868 0.056 0.000 1.040 599 T HN 0.519 nan 8.240 nan 0.000 0.528 600 F N 1.048 121.009 119.950 0.020 0.000 2.171 600 F HA 0.052 4.580 4.527 0.001 0.000 0.300 600 F C 2.362 178.205 175.800 0.072 0.000 1.090 600 F CA 1.605 59.643 58.000 0.064 0.000 1.293 600 F CB -0.282 38.765 39.000 0.078 0.000 1.013 600 F HN 0.716 nan 8.300 nan 0.000 0.486 601 K N 0.170 120.556 120.400 -0.024 0.000 2.057 601 K HA -0.168 4.153 4.320 0.001 0.000 0.206 601 K C 1.774 178.298 176.600 -0.127 0.000 1.050 601 K CA 1.784 58.007 56.287 -0.107 0.000 0.935 601 K CB -0.290 32.219 32.500 0.015 0.000 0.715 601 K HN 0.182 nan 8.250 nan 0.000 0.439 602 D N 1.052 121.407 120.400 -0.076 0.000 2.123 602 D HA -0.187 4.453 4.640 0.001 0.000 0.196 602 D C 1.984 178.212 176.300 -0.120 0.000 0.992 602 D CA 1.131 55.096 54.000 -0.060 0.000 0.833 602 D CB -0.144 40.643 40.800 -0.022 0.000 0.954 602 D HN 0.260 nan 8.370 nan 0.000 0.455 603 L N 0.437 121.524 121.223 -0.227 0.000 2.017 603 L HA -0.144 4.197 4.340 0.001 0.000 0.208 603 L C 2.597 179.266 176.870 -0.335 0.000 1.073 603 L CA 0.684 55.277 54.840 -0.412 0.000 0.745 603 L CB -0.446 41.196 42.059 -0.695 0.000 0.894 603 L HN -0.058 nan 8.230 nan 0.000 0.432 604 V N -1.136 118.616 119.914 -0.270 0.000 2.427 604 V HA -0.262 3.859 4.120 0.001 0.000 0.248 604 V C 2.682 178.783 176.094 0.012 0.000 1.051 604 V CA 1.886 64.135 62.300 -0.084 0.000 1.048 604 V CB -0.303 31.366 31.823 -0.256 0.000 0.666 604 V HN 0.445 nan 8.190 nan 0.000 0.456 605 S N -1.021 114.661 115.700 -0.029 0.000 2.368 605 S HA -0.257 4.214 4.470 0.001 0.000 0.225 605 S C 2.147 176.814 174.600 0.111 0.000 1.030 605 S CA 1.882 60.116 58.200 0.057 0.000 0.999 605 S CB -0.619 62.589 63.200 0.013 0.000 0.844 605 S HN 0.720 nan 8.310 nan 0.000 0.459 606 C N 1.232 120.545 119.300 0.021 0.000 2.432 606 C HA -0.056 4.405 4.460 0.001 0.000 0.277 606 C C 2.787 177.810 174.990 0.056 0.000 1.249 606 C CA 1.885 60.905 59.018 0.003 0.000 1.725 606 C CB -1.825 25.874 27.740 -0.068 0.000 2.028 606 C HN 0.692 nan 8.230 nan 0.000 0.477 607 T N -0.535 114.068 114.554 0.081 0.000 2.746 607 T HA -0.175 4.176 4.350 0.001 0.000 0.267 607 T C 1.486 176.381 174.700 0.324 0.000 1.039 607 T CA 1.964 64.181 62.100 0.195 0.000 1.142 607 T CB -0.659 68.364 68.868 0.259 0.000 0.866 607 T HN 0.765 nan 8.240 nan 0.000 0.444 608 Y N 2.004 122.396 120.300 0.152 0.000 2.145 608 Y HA -0.194 4.356 4.550 0.001 0.000 0.286 608 Y C 2.549 178.517 175.900 0.113 0.000 1.145 608 Y CA 1.417 59.595 58.100 0.129 0.000 1.148 608 Y CB -0.524 37.980 38.460 0.073 0.000 0.981 608 Y HN 0.206 nan 8.280 nan 0.000 0.507 609 Q N 0.038 119.833 119.800 -0.008 0.000 2.096 609 Q HA -0.211 4.129 4.340 0.001 0.000 0.204 609 Q C 2.353 178.305 176.000 -0.080 0.000 0.982 609 Q CA 2.129 57.868 55.803 -0.106 0.000 0.850 609 Q CB -0.323 28.430 28.738 0.026 0.000 0.901 609 Q HN 0.538 nan 8.270 nan 0.000 0.422 610 L N -0.077 121.172 121.223 0.043 0.000 2.141 610 L HA -0.163 4.177 4.340 0.001 0.000 0.209 610 L C 2.457 179.381 176.870 0.090 0.000 1.094 610 L CA 0.790 55.700 54.840 0.117 0.000 0.763 610 L CB -0.502 41.693 42.059 0.226 0.000 0.908 610 L HN 0.215 nan 8.230 nan 0.000 0.437 611 A N -0.184 122.669 122.820 0.055 0.000 1.898 611 A HA -0.160 4.160 4.320 0.001 0.000 0.216 611 A C 2.369 179.777 177.584 -0.293 0.000 1.181 611 A CA 1.098 52.981 52.037 -0.257 0.000 0.620 611 A CB -0.336 18.566 19.000 -0.162 0.000 0.819 611 A HN 0.231 nan 8.150 nan 0.000 0.442 612 R N -0.549 119.767 120.500 -0.307 0.000 2.081 612 R HA -0.123 4.217 4.340 0.001 0.000 0.235 612 R C 2.361 178.513 176.300 -0.247 0.000 1.131 612 R CA 1.393 57.335 56.100 -0.264 0.000 0.960 612 R CB -1.327 28.796 30.300 -0.295 0.000 0.856 612 R HN 0.537 nan 8.270 nan 0.000 0.436 613 G N 0.815 109.483 108.800 -0.220 0.000 2.418 613 G HA2 -0.218 3.742 3.960 0.001 0.000 0.217 613 G HA3 -0.218 3.742 3.960 0.001 0.000 0.217 613 G C 1.427 176.148 174.900 -0.299 0.000 1.158 613 G CA 0.409 45.349 45.100 -0.266 0.000 0.771 613 G HN 0.102 nan 8.290 nan 0.000 0.545 614 M N 0.565 119.906 119.600 -0.432 0.000 2.229 614 M HA 0.046 4.526 4.480 0.001 0.000 0.264 614 M C 2.199 178.037 176.300 -0.769 0.000 1.063 614 M CA 0.864 55.690 55.300 -0.790 0.000 1.114 614 M CB -0.862 30.795 32.600 -1.571 0.000 1.387 614 M HN 0.501 nan 8.290 nan 0.000 0.420 615 E N -0.503 119.405 120.200 -0.487 0.000 2.077 615 E HA -0.249 4.101 4.350 0.001 0.000 0.193 615 E C 2.091 178.589 176.600 -0.170 0.000 0.989 615 E CA 1.238 57.514 56.400 -0.207 0.000 0.800 615 E CB -0.251 29.391 29.700 -0.097 0.000 0.746 615 E HN 0.505 nan 8.360 nan 0.000 0.452 616 Y N 0.561 120.666 120.300 -0.324 0.000 2.114 616 Y HA -0.243 4.307 4.550 0.001 0.000 0.284 616 Y C 2.128 177.905 175.900 -0.205 0.000 1.143 616 Y CA 1.435 59.361 58.100 -0.290 0.000 1.135 616 Y CB -0.327 37.790 38.460 -0.572 0.000 0.980 616 Y HN 0.119 nan 8.280 nan 0.000 0.499 617 L N 0.801 121.895 121.223 -0.216 0.000 2.021 617 L HA -0.271 4.070 4.340 0.001 0.000 0.215 617 L C 2.628 179.380 176.870 -0.197 0.000 1.074 617 L CA 2.221 56.965 54.840 -0.161 0.000 0.760 617 L CB -1.483 40.571 42.059 -0.007 0.000 0.889 617 L HN 0.409 nan 8.230 nan 0.000 0.433 618 A N -1.458 121.218 122.820 -0.240 0.000 1.972 618 A HA -0.199 4.121 4.320 0.001 0.000 0.219 618 A C 2.395 179.743 177.584 -0.393 0.000 1.169 618 A CA 1.843 53.630 52.037 -0.417 0.000 0.635 618 A CB -0.886 17.873 19.000 -0.402 0.000 0.810 618 A HN 0.612 nan 8.150 nan 0.000 0.446 619 S N -1.283 114.231 115.700 -0.310 0.000 2.515 619 S HA -0.055 4.415 4.470 0.001 0.000 0.231 619 S C 1.303 175.757 174.600 -0.243 0.000 0.987 619 S CA 0.867 58.920 58.200 -0.246 0.000 0.936 619 S CB -0.094 62.975 63.200 -0.219 0.000 0.766 619 S HN 0.520 nan 8.310 nan 0.000 0.528 620 Q N 0.998 120.619 119.800 -0.299 0.000 2.220 620 Q HA 0.271 4.612 4.340 0.001 0.000 0.205 620 Q C -0.301 175.658 176.000 -0.068 0.000 0.865 620 Q CA 0.014 55.684 55.803 -0.222 0.000 0.960 620 Q CB -0.023 28.520 28.738 -0.325 0.000 1.097 620 Q HN 0.658 nan 8.270 nan 0.000 0.493 621 K N -0.402 119.999 120.400 0.002 0.000 3.071 621 K HA -0.189 4.132 4.320 0.001 0.000 0.265 621 K C -0.211 176.504 176.600 0.191 0.000 1.060 621 K CA 0.599 56.979 56.287 0.155 0.000 0.767 621 K CB -2.301 30.251 32.500 0.087 0.000 1.241 621 K HN 0.344 nan 8.250 nan 0.000 0.486 622 C N 1.123 120.550 119.300 0.211 0.000 2.382 622 C HA 0.741 5.202 4.460 0.001 0.000 0.327 622 C C 0.058 175.226 174.990 0.297 0.000 1.250 622 C CA -0.949 58.184 59.018 0.192 0.000 1.707 622 C CB 0.296 28.115 27.740 0.131 0.000 2.272 622 C HN 0.388 nan 8.230 nan 0.000 0.506 623 I N 4.810 125.511 120.570 0.217 0.000 2.382 623 I HA 0.355 4.526 4.170 0.001 0.000 0.286 623 I C 1.066 177.263 176.117 0.134 0.000 1.002 623 I CA -0.443 61.004 61.300 0.245 0.000 1.135 623 I CB 1.024 39.142 38.000 0.197 0.000 1.288 623 I HN 0.807 nan 8.210 nan 0.000 0.448 624 H N 7.153 126.278 119.070 0.092 0.000 2.326 624 H HA -0.028 4.528 4.556 0.001 0.000 0.301 624 H C 1.021 176.278 175.328 -0.118 0.000 1.081 624 H CA 2.273 58.303 56.048 -0.031 0.000 1.334 624 H CB 0.397 30.114 29.762 -0.075 0.000 1.385 624 H HN 0.826 nan 8.280 nan 0.000 0.504 625 R N -0.903 119.645 120.500 0.080 0.000 3.862 625 R HA -0.192 4.149 4.340 0.001 0.000 0.470 625 R C -0.182 176.180 176.300 0.104 0.000 0.879 625 R CA 1.387 57.402 56.100 -0.143 0.000 1.508 625 R CB -1.464 28.512 30.300 -0.540 0.000 2.170 625 R HN 0.321 nan 8.270 nan 0.000 0.496 626 D N 0.199 120.790 120.400 0.317 0.000 2.895 626 D HA 0.177 4.818 4.640 0.001 0.000 0.350 626 D C -0.929 175.470 176.300 0.166 0.000 1.389 626 D CA -0.470 53.645 54.000 0.192 0.000 0.812 626 D CB 0.358 41.170 40.800 0.020 0.000 1.164 626 D HN 0.009 nan 8.370 nan 0.000 0.455 627 L N 1.547 122.822 121.223 0.088 0.000 2.453 627 L HA 0.594 4.935 4.340 0.001 0.000 0.272 627 L C -0.272 176.541 176.870 -0.094 0.000 1.182 627 L CA 0.342 55.096 54.840 -0.144 0.000 0.858 627 L CB 0.521 42.599 42.059 0.032 0.000 1.120 627 L HN 0.248 nan 8.230 nan 0.000 0.474 628 A N 3.541 126.265 122.820 -0.161 0.000 2.569 628 A HA 0.609 4.930 4.320 0.001 0.000 0.292 628 A C 0.358 177.900 177.584 -0.070 0.000 1.032 628 A CA -0.149 51.780 52.037 -0.179 0.000 0.669 628 A CB -0.157 18.358 19.000 -0.809 0.000 1.290 628 A HN 1.076 nan 8.150 nan 0.000 0.422 629 A N 0.831 123.693 122.820 0.071 0.000 1.978 629 A HA -0.151 4.170 4.320 0.001 0.000 0.220 629 A C 1.861 179.441 177.584 -0.006 0.000 1.170 629 A CA 2.086 54.152 52.037 0.047 0.000 0.636 629 A CB -0.607 18.464 19.000 0.118 0.000 0.810 629 A HN 1.200 nan 8.150 nan 0.000 0.448 630 R N -0.544 119.933 120.500 -0.039 0.000 2.280 630 R HA 0.041 4.382 4.340 0.001 0.000 0.207 630 R C 0.620 176.873 176.300 -0.078 0.000 1.043 630 R CA 1.511 57.578 56.100 -0.055 0.000 1.006 630 R CB -0.613 29.638 30.300 -0.082 0.000 0.885 630 R HN 0.589 nan 8.270 nan 0.000 0.467 631 N N 0.373 119.010 118.700 -0.105 0.000 2.273 631 N HA 0.145 4.885 4.740 0.001 0.000 0.231 631 N C -1.301 174.153 175.510 -0.093 0.000 1.134 631 N CA -0.348 52.645 53.050 -0.096 0.000 0.856 631 N CB 1.311 39.734 38.487 -0.106 0.000 1.068 631 N HN -0.082 nan 8.380 nan 0.000 0.510 632 V N 1.796 121.662 119.914 -0.079 0.000 2.540 632 V HA 0.439 4.560 4.120 0.001 0.000 0.302 632 V C -0.246 175.799 176.094 -0.081 0.000 1.035 632 V CA -0.674 61.578 62.300 -0.079 0.000 0.873 632 V CB 2.264 34.040 31.823 -0.079 0.000 0.992 632 V HN 0.102 nan 8.190 nan 0.000 0.428 633 L N 4.388 125.559 121.223 -0.085 0.000 2.330 633 L HA 0.748 5.088 4.340 0.001 0.000 0.271 633 L C -0.548 176.220 176.870 -0.169 0.000 1.013 633 L CA -0.931 53.841 54.840 -0.114 0.000 0.816 633 L CB 2.102 44.106 42.059 -0.090 0.000 1.287 633 L HN 0.477 nan 8.230 nan 0.000 0.435 634 V N 1.355 121.130 119.914 -0.233 0.000 2.540 634 V HA 0.524 4.645 4.120 0.001 0.000 0.302 634 V C 0.184 176.133 176.094 -0.243 0.000 1.035 634 V CA -0.212 61.903 62.300 -0.308 0.000 0.873 634 V CB 2.079 33.525 31.823 -0.628 0.000 0.992 634 V HN 0.921 nan 8.190 nan 0.000 0.428 635 T N 2.163 116.602 114.554 -0.190 0.000 2.816 635 T HA 0.289 4.639 4.350 0.001 0.000 0.282 635 T C 0.944 175.579 174.700 -0.110 0.000 0.993 635 T CA 0.452 62.462 62.100 -0.149 0.000 0.994 635 T CB 1.020 69.826 68.868 -0.103 0.000 1.025 635 T HN 0.767 nan 8.240 nan 0.000 0.529 636 E N 0.491 120.646 120.200 -0.076 0.000 2.267 636 E HA -0.157 4.194 4.350 0.001 0.000 0.197 636 E C 1.207 177.799 176.600 -0.014 0.000 0.998 636 E CA 1.514 57.897 56.400 -0.029 0.000 0.830 636 E CB -0.538 29.158 29.700 -0.006 0.000 0.751 636 E HN 0.759 nan 8.360 nan 0.000 0.491 637 N N 0.212 118.895 118.700 -0.028 0.000 2.279 637 N HA 0.069 4.810 4.740 0.001 0.000 0.226 637 N C -0.783 174.711 175.510 -0.027 0.000 1.126 637 N CA 0.061 53.101 53.050 -0.017 0.000 0.846 637 N CB 0.219 38.696 38.487 -0.016 0.000 1.050 637 N HN 0.072 nan 8.380 nan 0.000 0.502 638 N N 0.375 119.045 118.700 -0.051 0.000 2.740 638 N HA -0.140 4.600 4.740 0.001 0.000 0.248 638 N C -0.943 174.506 175.510 -0.102 0.000 1.062 638 N CA 0.483 53.477 53.050 -0.094 0.000 0.704 638 N CB -1.364 37.116 38.487 -0.012 0.000 0.968 638 N HN 0.032 nan 8.380 nan 0.000 0.547 639 V N 1.291 121.145 119.914 -0.101 0.000 2.465 639 V HA 0.300 4.421 4.120 0.001 0.000 0.279 639 V C 0.937 176.967 176.094 -0.107 0.000 1.045 639 V CA -0.494 61.759 62.300 -0.078 0.000 0.938 639 V CB 1.545 33.332 31.823 -0.061 0.000 0.986 639 V HN 0.115 nan 8.190 nan 0.000 0.467 640 M N 5.051 124.600 119.600 -0.085 0.000 2.185 640 M HA 0.428 4.908 4.480 0.001 0.000 0.357 640 M C -0.222 176.048 176.300 -0.050 0.000 1.260 640 M CA 0.111 55.356 55.300 -0.091 0.000 1.124 640 M CB 0.217 32.778 32.600 -0.065 0.000 1.600 640 M HN 0.523 nan 8.290 nan 0.000 0.467 641 K N 3.722 124.090 120.400 -0.053 0.000 2.545 641 K HA 0.554 4.874 4.320 0.001 0.000 0.252 641 K C -0.820 175.785 176.600 0.008 0.000 0.948 641 K CA -0.558 55.726 56.287 -0.004 0.000 0.827 641 K CB 2.106 34.603 32.500 -0.005 0.000 1.128 641 K HN 0.606 nan 8.250 nan 0.000 0.429 642 I N 2.763 123.357 120.570 0.040 0.000 2.618 642 I HA 0.074 4.244 4.170 0.001 0.000 0.284 642 I C 0.500 176.672 176.117 0.090 0.000 1.146 642 I CA 0.434 61.731 61.300 -0.005 0.000 1.425 642 I CB 0.766 38.757 38.000 -0.016 0.000 1.383 642 I HN 0.724 nan 8.210 nan 0.000 0.562 643 A N 4.165 126.975 122.820 -0.017 0.000 2.507 643 A HA 0.547 4.868 4.320 0.001 0.000 0.284 643 A C -0.406 177.148 177.584 -0.050 0.000 1.281 643 A CA -0.454 51.629 52.037 0.078 0.000 0.744 643 A CB 0.850 19.892 19.000 0.069 0.000 1.332 643 A HN 0.685 nan 8.150 nan 0.000 0.454 644 D N -1.598 118.833 120.400 0.052 0.000 3.038 644 D HA -0.156 4.484 4.640 0.001 0.000 0.229 644 D C -0.738 175.454 176.300 -0.180 0.000 1.182 644 D CA 0.622 54.616 54.000 -0.009 0.000 0.852 644 D CB -1.320 39.457 40.800 -0.038 0.000 0.932 644 D HN 0.415 nan 8.370 nan 0.000 0.406 645 F N 0.088 119.970 119.950 -0.112 0.000 2.696 645 F HA 0.335 4.862 4.527 0.001 0.000 0.296 645 F C 2.288 177.964 175.800 -0.206 0.000 1.181 645 F CA 0.271 58.131 58.000 -0.234 0.000 1.411 645 F CB 0.269 39.183 39.000 -0.142 0.000 1.014 645 F HN 0.347 nan 8.300 nan 0.000 0.512 646 G N -0.332 108.425 108.800 -0.071 0.000 2.559 646 G HA2 -0.109 3.851 3.960 0.001 0.000 0.216 646 G HA3 -0.109 3.851 3.960 0.001 0.000 0.216 646 G C 1.278 176.120 174.900 -0.097 0.000 1.126 646 G CA 0.599 45.661 45.100 -0.063 0.000 0.778 646 G HN 0.472 nan 8.290 nan 0.000 0.543 647 L N -0.312 120.809 121.223 -0.171 0.000 3.086 647 L HA 0.417 4.757 4.340 0.001 0.000 0.274 647 L C 1.375 178.127 176.870 -0.196 0.000 1.184 647 L CA -0.466 54.274 54.840 -0.167 0.000 1.002 647 L CB 0.546 42.504 42.059 -0.168 0.000 1.383 647 L HN 0.138 nan 8.230 nan 0.000 0.582 648 A N 1.109 123.807 122.820 -0.203 0.000 2.466 648 A HA 0.557 4.878 4.320 0.001 0.000 0.238 648 A C 0.060 177.607 177.584 -0.060 0.000 1.074 648 A CA 0.340 52.300 52.037 -0.128 0.000 0.774 648 A CB 0.280 19.303 19.000 0.037 0.000 1.015 648 A HN 0.220 nan 8.150 nan 0.000 0.498 649 R N 0.668 121.145 120.500 -0.039 0.000 2.739 649 R HA 0.277 4.618 4.340 0.001 0.000 0.271 649 R C -1.220 175.088 176.300 0.013 0.000 1.010 649 R CA -0.796 55.290 56.100 -0.024 0.000 0.897 649 R CB 1.348 31.617 30.300 -0.051 0.000 1.236 649 R HN 0.971 nan 8.270 nan 0.000 0.466 650 D N 1.006 121.412 120.400 0.010 0.000 2.372 650 D HA -0.014 4.626 4.640 0.001 0.000 0.243 650 D C 1.115 177.432 176.300 0.028 0.000 1.121 650 D CA -0.258 53.757 54.000 0.024 0.000 0.898 650 D CB 1.201 42.006 40.800 0.008 0.000 1.202 650 D HN 0.350 nan 8.370 nan 0.000 0.428 651 I N 3.459 124.055 120.570 0.044 0.000 2.399 651 I HA -0.273 3.897 4.170 0.001 0.000 0.254 651 I C 1.507 177.628 176.117 0.007 0.000 1.146 651 I CA 1.291 62.605 61.300 0.023 0.000 1.412 651 I CB -0.274 37.737 38.000 0.019 0.000 1.076 651 I HN 0.379 nan 8.210 nan 0.000 0.432 652 N N 0.054 118.748 118.700 -0.011 0.000 2.353 652 N HA -0.016 4.724 4.740 0.001 0.000 0.185 652 N C 0.652 176.136 175.510 -0.043 0.000 1.098 652 N CA 0.341 53.361 53.050 -0.050 0.000 0.872 652 N CB -0.483 37.974 38.487 -0.050 0.000 0.970 652 N HN 0.502 nan 8.380 nan 0.000 0.467 653 N N 1.125 119.817 118.700 -0.015 0.000 3.209 653 N HA 0.114 4.854 4.740 0.001 0.000 0.309 653 N C -1.146 174.367 175.510 0.006 0.000 1.384 653 N CA -0.031 53.012 53.050 -0.012 0.000 1.173 653 N CB 0.088 38.567 38.487 -0.013 0.000 1.460 653 N HN -0.089 nan 8.380 nan 0.000 0.534 654 I N 1.142 121.730 120.570 0.028 0.000 2.571 654 I HA 0.126 4.297 4.170 0.001 0.000 0.289 654 I C -0.711 175.472 176.117 0.109 0.000 1.115 654 I CA -0.642 60.713 61.300 0.092 0.000 1.045 654 I CB 1.860 39.987 38.000 0.212 0.000 1.238 654 I HN 0.111 nan 8.210 nan 0.000 0.424 655 D N 6.141 126.592 120.400 0.085 0.000 2.494 655 D HA 0.150 4.791 4.640 0.001 0.000 0.217 655 D C -0.349 176.012 176.300 0.102 0.000 1.153 655 D CA -0.171 53.869 54.000 0.066 0.000 0.954 655 D CB 0.028 40.849 40.800 0.035 0.000 1.034 655 D HN 0.052 nan 8.370 nan 0.000 0.518 656 Y N 2.706 122.867 120.300 -0.232 0.000 2.895 656 Y HA -0.089 4.461 4.550 0.001 0.000 0.334 656 Y C 1.085 176.726 175.900 -0.432 0.000 1.261 656 Y CA 0.568 58.369 58.100 -0.498 0.000 1.560 656 Y CB -0.250 37.665 38.460 -0.909 0.000 1.253 656 Y HN 0.463 nan 8.280 nan 0.000 0.582 657 Y N -1.050 119.303 120.300 0.087 0.000 4.936 657 Y HA -0.337 4.213 4.550 0.001 0.000 0.260 657 Y C 0.749 176.668 175.900 0.033 0.000 0.928 657 Y CA 0.257 58.385 58.100 0.045 0.000 1.869 657 Y CB -0.969 37.531 38.460 0.067 0.000 1.344 657 Y HN 0.339 nan 8.280 nan 0.000 0.521 658 K N 2.393 122.880 120.400 0.144 0.000 2.249 658 K HA 0.189 4.510 4.320 0.001 0.000 0.280 658 K C 0.673 177.310 176.600 0.062 0.000 1.033 658 K CA -0.243 56.100 56.287 0.092 0.000 0.946 658 K CB 1.276 33.815 32.500 0.065 0.000 1.005 658 K HN 0.136 nan 8.250 nan 0.000 0.469 659 K N 0.073 120.503 120.400 0.050 0.000 2.211 659 K HA -0.135 4.186 4.320 0.001 0.000 0.204 659 K C 1.551 178.163 176.600 0.021 0.000 1.047 659 K CA 1.655 57.961 56.287 0.032 0.000 0.935 659 K CB -0.616 31.900 32.500 0.027 0.000 0.728 659 K HN 0.748 nan 8.250 nan 0.000 0.452 660 T N -2.756 111.811 114.554 0.022 0.000 3.113 660 T HA 0.049 4.400 4.350 0.001 0.000 0.256 660 T C 0.662 175.369 174.700 0.010 0.000 1.131 660 T CA -0.177 61.932 62.100 0.014 0.000 1.074 660 T CB -0.391 68.485 68.868 0.014 0.000 0.944 660 T HN -0.029 nan 8.240 nan 0.000 0.516 661 T N 3.919 118.482 114.554 0.014 0.000 2.884 661 T HA 0.234 4.585 4.350 0.001 0.000 0.298 661 T C 0.484 175.186 174.700 0.003 0.000 0.998 661 T CA -0.343 61.762 62.100 0.009 0.000 1.124 661 T CB 0.300 69.177 68.868 0.015 0.000 0.931 661 T HN 0.387 nan 8.240 nan 0.000 0.531 662 N N 1.089 119.790 118.700 0.001 0.000 2.800 662 N HA -0.157 4.584 4.740 0.001 0.000 0.250 662 N C 1.253 176.768 175.510 0.009 0.000 1.078 662 N CA 1.060 54.115 53.050 0.009 0.000 0.804 662 N CB -1.357 37.157 38.487 0.044 0.000 1.135 662 N HN 0.863 nan 8.380 nan 0.000 0.565 663 G N -0.498 108.303 108.800 0.003 0.000 2.679 663 G HA2 -0.145 3.815 3.960 0.001 0.000 0.212 663 G HA3 -0.145 3.815 3.960 0.001 0.000 0.212 663 G C 1.281 176.188 174.900 0.013 0.000 1.137 663 G CA 0.339 45.444 45.100 0.008 0.000 0.787 663 G HN 0.389 nan 8.290 nan 0.000 0.534 664 R N -0.449 120.054 120.500 0.004 0.000 2.586 664 R HA 0.348 4.688 4.340 0.001 0.000 0.336 664 R C -0.382 175.920 176.300 0.004 0.000 1.060 664 R CA -0.241 55.860 56.100 0.001 0.000 1.079 664 R CB 0.375 30.666 30.300 -0.014 0.000 1.317 664 R HN 0.211 nan 8.270 nan 0.000 0.568 665 L N 1.612 122.852 121.223 0.029 0.000 2.295 665 L HA 0.447 4.788 4.340 0.001 0.000 0.285 665 L C -2.174 174.755 176.870 0.098 0.000 1.035 665 L CA -2.385 52.488 54.840 0.055 0.000 0.806 665 L CB 1.218 43.330 42.059 0.088 0.000 1.214 665 L HN -0.263 nan 8.230 nan 0.000 0.426 666 P HA -0.030 nan 4.420 nan 0.000 0.258 666 P C 1.022 178.488 177.300 0.277 0.000 1.187 666 P CA -0.039 63.167 63.100 0.177 0.000 0.767 666 P CB 0.762 32.531 31.700 0.115 0.000 0.770 667 V N 4.770 124.795 119.914 0.186 0.000 2.324 667 V HA -0.282 3.839 4.120 0.001 0.000 0.250 667 V C 1.946 178.056 176.094 0.026 0.000 1.060 667 V CA 1.804 64.151 62.300 0.078 0.000 1.042 667 V CB -0.791 30.982 31.823 -0.083 0.000 0.650 667 V HN 0.614 nan 8.190 nan 0.000 0.450 668 K N -1.532 118.938 120.400 0.117 0.000 2.515 668 K HA -0.123 4.197 4.320 0.001 0.000 0.196 668 K C 1.425 178.055 176.600 0.051 0.000 1.038 668 K CA 0.963 57.237 56.287 -0.021 0.000 0.967 668 K CB -0.076 32.307 32.500 -0.196 0.000 0.780 668 K HN 0.604 nan 8.250 nan 0.000 0.483 669 W N 0.047 121.464 121.300 0.195 0.000 2.714 669 W HA 0.255 4.916 4.660 0.001 0.000 0.353 669 W C 0.216 176.945 176.519 0.349 0.000 0.999 669 W CA -0.630 56.894 57.345 0.299 0.000 1.629 669 W CB 0.355 29.953 29.460 0.229 0.000 1.106 669 W HN -0.022 nan 8.180 nan 0.000 0.545 670 M N 1.538 121.383 119.600 0.409 0.000 2.188 670 M HA 0.544 5.024 4.480 0.001 0.000 0.357 670 M C 0.285 176.460 176.300 -0.208 0.000 1.204 670 M CA 0.044 55.473 55.300 0.215 0.000 1.095 670 M CB 1.218 33.951 32.600 0.223 0.000 1.604 670 M HN -0.132 nan 8.290 nan 0.000 0.464 671 A N 6.679 129.260 122.820 -0.399 0.000 2.440 671 A HA 0.366 4.686 4.320 0.001 0.000 0.251 671 A C -2.128 175.043 177.584 -0.688 0.000 1.089 671 A CA -1.310 50.161 52.037 -0.943 0.000 0.779 671 A CB -0.367 18.376 19.000 -0.428 0.000 1.022 671 A HN 0.754 nan 8.150 nan 0.000 0.492 672 P HA -0.210 nan 4.420 nan 0.000 0.217 672 P C 0.735 177.770 177.300 -0.443 0.000 1.151 672 P CA 1.815 64.539 63.100 -0.626 0.000 0.849 672 P CB 0.142 31.648 31.700 -0.323 0.000 0.787 673 E N -0.239 119.797 120.200 -0.273 0.000 2.204 673 E HA -0.109 4.242 4.350 0.001 0.000 0.195 673 E C 2.040 178.512 176.600 -0.212 0.000 0.990 673 E CA 1.222 57.522 56.400 -0.166 0.000 0.821 673 E CB -1.305 28.304 29.700 -0.152 0.000 0.750 673 E HN 0.194 nan 8.360 nan 0.000 0.477 674 A N 0.575 123.235 122.820 -0.266 0.000 1.908 674 A HA -0.154 4.167 4.320 0.001 0.000 0.218 674 A C 2.107 179.584 177.584 -0.178 0.000 1.181 674 A CA 1.416 53.357 52.037 -0.159 0.000 0.627 674 A CB -0.493 18.476 19.000 -0.052 0.000 0.818 674 A HN 0.263 nan 8.150 nan 0.000 0.445 675 L N -2.347 118.660 121.223 -0.359 0.000 2.189 675 L HA 0.249 4.590 4.340 0.001 0.000 0.199 675 L C 2.290 178.996 176.870 -0.273 0.000 1.074 675 L CA 1.138 55.740 54.840 -0.396 0.000 0.783 675 L CB -0.468 41.140 42.059 -0.752 0.000 0.955 675 L HN 0.452 nan 8.230 nan 0.000 0.460 676 F N 0.003 119.759 119.950 -0.324 0.000 2.126 676 F HA -0.254 4.274 4.527 0.001 0.000 0.299 676 F C 1.759 177.474 175.800 -0.142 0.000 1.096 676 F CA 1.127 58.985 58.000 -0.236 0.000 1.255 676 F CB -0.025 38.822 39.000 -0.255 0.000 0.997 676 F HN 0.205 nan 8.300 nan 0.000 0.479 677 D N -1.029 119.410 120.400 0.064 0.000 2.407 677 D HA 0.042 4.682 4.640 0.001 0.000 0.208 677 D C 0.184 176.518 176.300 0.057 0.000 1.083 677 D CA 0.204 54.238 54.000 0.056 0.000 0.844 677 D CB 0.263 41.082 40.800 0.031 0.000 0.967 677 D HN -0.015 nan 8.370 nan 0.000 0.506 678 R N 0.366 120.851 120.500 -0.025 0.000 3.336 678 R HA -0.125 4.215 4.340 0.001 0.000 0.260 678 R C -0.117 176.064 176.300 -0.198 0.000 1.032 678 R CA 0.324 56.394 56.100 -0.049 0.000 0.693 678 R CB -2.861 27.463 30.300 0.039 0.000 1.134 678 R HN 0.275 nan 8.270 nan 0.000 0.433 679 V N -3.755 115.972 119.914 -0.311 0.000 3.158 679 V HA 0.890 5.011 4.120 0.001 0.000 0.311 679 V C -0.810 175.106 176.094 -0.298 0.000 1.181 679 V CA -1.127 60.769 62.300 -0.674 0.000 1.054 679 V CB 3.214 34.479 31.823 -0.930 0.000 1.085 679 V HN 0.181 nan 8.190 nan 0.000 0.446 680 Y N 0.570 120.661 120.300 -0.348 0.000 2.313 680 Y HA 0.626 5.176 4.550 0.001 0.000 0.320 680 Y C -0.217 175.643 175.900 -0.067 0.000 1.171 680 Y CA 0.443 58.466 58.100 -0.128 0.000 1.093 680 Y CB 1.802 40.228 38.460 -0.057 0.000 1.224 680 Y HN 1.261 nan 8.280 nan 0.000 0.421 681 T N -0.331 114.096 114.554 -0.211 0.000 2.831 681 T HA 0.301 4.652 4.350 0.001 0.000 0.287 681 T C 0.624 175.275 174.700 -0.081 0.000 1.070 681 T CA -0.629 61.405 62.100 -0.111 0.000 1.010 681 T CB 1.222 70.045 68.868 -0.076 0.000 1.264 681 T HN 0.675 nan 8.240 nan 0.000 0.532 682 H N 0.239 119.400 119.070 0.152 0.000 2.422 682 H HA -0.051 4.505 4.556 0.001 0.000 0.298 682 H C 2.064 177.455 175.328 0.104 0.000 1.098 682 H CA 1.598 57.777 56.048 0.218 0.000 1.315 682 H CB -0.019 29.869 29.762 0.211 0.000 1.382 682 H HN 0.510 nan 8.280 nan 0.000 0.523 683 Q N 0.322 120.173 119.800 0.084 0.000 2.364 683 Q HA -0.018 4.323 4.340 0.001 0.000 0.207 683 Q C 2.265 178.268 176.000 0.005 0.000 0.970 683 Q CA 0.455 56.255 55.803 -0.004 0.000 0.888 683 Q CB -0.039 28.696 28.738 -0.006 0.000 0.951 683 Q HN 0.357 nan 8.270 nan 0.000 0.469 684 S N 1.196 116.818 115.700 -0.130 0.000 2.406 684 S HA -0.085 4.386 4.470 0.001 0.000 0.228 684 S C 1.289 175.925 174.600 0.059 0.000 1.020 684 S CA 0.809 58.835 58.200 -0.289 0.000 0.965 684 S CB 0.013 62.487 63.200 -1.209 0.000 0.798 684 S HN 0.298 nan 8.310 nan 0.000 0.488 685 D N 1.214 121.768 120.400 0.257 0.000 2.183 685 D HA -0.006 4.634 4.640 0.001 0.000 0.203 685 D C 1.931 178.567 176.300 0.560 0.000 0.969 685 D CA 0.471 54.807 54.000 0.560 0.000 0.842 685 D CB -0.233 41.002 40.800 0.724 0.000 0.957 685 D HN 0.150 nan 8.370 nan 0.000 0.484 686 V N 0.816 120.868 119.914 0.231 0.000 2.343 686 V HA -0.198 3.922 4.120 0.001 0.000 0.247 686 V C 2.184 178.465 176.094 0.312 0.000 1.051 686 V CA 1.233 63.540 62.300 0.013 0.000 1.036 686 V CB -0.442 31.188 31.823 -0.322 0.000 0.654 686 V HN 0.416 nan 8.190 nan 0.000 0.451 687 W N 1.123 122.543 121.300 0.200 0.000 2.335 687 W HA -0.214 4.447 4.660 0.001 0.000 0.311 687 W C 2.493 179.278 176.519 0.443 0.000 1.213 687 W CA 2.160 59.703 57.345 0.329 0.000 1.274 687 W CB -0.602 29.021 29.460 0.272 0.000 1.148 687 W HN 0.333 nan 8.180 nan 0.000 0.498 688 S N 0.775 116.931 115.700 0.760 0.000 2.356 688 S HA -0.243 4.227 4.470 0.001 0.000 0.223 688 S C 1.591 176.529 174.600 0.563 0.000 1.032 688 S CA 1.638 60.252 58.200 0.691 0.000 1.005 688 S CB -1.176 62.386 63.200 0.603 0.000 0.867 688 S HN 0.308 nan 8.310 nan 0.000 0.449 689 F N 2.606 122.795 119.950 0.397 0.000 2.154 689 F HA -0.102 4.425 4.527 0.001 0.000 0.301 689 F C 2.245 178.189 175.800 0.241 0.000 1.087 689 F CA 1.210 59.404 58.000 0.323 0.000 1.274 689 F CB -0.903 38.333 39.000 0.394 0.000 1.009 689 F HN 0.229 nan 8.300 nan 0.000 0.485 690 G N -0.281 108.666 108.800 0.245 0.000 2.421 690 G HA2 -0.224 3.736 3.960 0.001 0.000 0.216 690 G HA3 -0.224 3.736 3.960 0.001 0.000 0.216 690 G C 1.718 176.800 174.900 0.304 0.000 1.171 690 G CA 1.253 46.335 45.100 -0.030 0.000 0.775 690 G HN 0.333 nan 8.290 nan 0.000 0.543 691 V N 0.867 121.094 119.914 0.521 0.000 2.358 691 V HA -0.121 4.000 4.120 0.001 0.000 0.246 691 V C 2.662 178.956 176.094 0.334 0.000 1.047 691 V CA 1.545 64.063 62.300 0.363 0.000 1.035 691 V CB -0.540 31.339 31.823 0.092 0.000 0.658 691 V HN 0.355 nan 8.190 nan 0.000 0.452 692 L N -0.527 120.869 121.223 0.290 0.000 2.079 692 L HA -0.174 4.167 4.340 0.001 0.000 0.210 692 L C 2.295 179.196 176.870 0.051 0.000 1.081 692 L CA 2.004 56.949 54.840 0.175 0.000 0.752 692 L CB -0.472 41.588 42.059 0.002 0.000 0.896 692 L HN 0.210 nan 8.230 nan 0.000 0.433 693 M N -2.342 117.230 119.600 -0.046 0.000 2.117 693 M HA -0.251 4.229 4.480 0.001 0.000 0.262 693 M C 2.177 178.653 176.300 0.294 0.000 1.065 693 M CA 2.196 57.523 55.300 0.045 0.000 1.114 693 M CB -0.609 31.978 32.600 -0.021 0.000 1.361 693 M HN 0.523 nan 8.290 nan 0.000 0.408 694 W N 1.665 123.054 121.300 0.148 0.000 2.358 694 W HA -0.184 4.476 4.660 0.001 0.000 0.303 694 W C 2.059 178.654 176.519 0.126 0.000 1.208 694 W CA 1.693 59.149 57.345 0.185 0.000 1.274 694 W CB -0.107 29.475 29.460 0.203 0.000 1.138 694 W HN 0.208 nan 8.180 nan 0.000 0.515 695 E N -0.000 120.421 120.200 0.369 0.000 2.085 695 E HA -0.264 4.087 4.350 0.001 0.000 0.194 695 E C 2.093 178.694 176.600 0.003 0.000 0.994 695 E CA 1.819 58.343 56.400 0.208 0.000 0.801 695 E CB -0.513 29.364 29.700 0.295 0.000 0.743 695 E HN 0.387 nan 8.360 nan 0.000 0.453 696 I N 0.120 120.680 120.570 -0.017 0.000 2.179 696 I HA -0.247 3.924 4.170 0.001 0.000 0.242 696 I C 1.859 177.769 176.117 -0.346 0.000 1.088 696 I CA 1.154 62.343 61.300 -0.186 0.000 1.357 696 I CB -0.145 37.699 38.000 -0.261 0.000 1.051 696 I HN 0.025 nan 8.210 nan 0.000 0.409 697 F N 0.511 120.375 119.950 -0.144 0.000 2.699 697 F HA -0.096 4.432 4.527 0.001 0.000 0.298 697 F C 2.371 178.003 175.800 -0.279 0.000 1.154 697 F CA 1.144 59.042 58.000 -0.170 0.000 1.457 697 F CB -0.514 38.409 39.000 -0.129 0.000 1.106 697 F HN 0.141 nan 8.300 nan 0.000 0.585 698 T N -3.098 111.267 114.554 -0.315 0.000 3.105 698 T HA 0.221 4.572 4.350 0.001 0.000 0.253 698 T C 0.716 175.277 174.700 -0.232 0.000 1.047 698 T CA -0.140 61.712 62.100 -0.413 0.000 0.944 698 T CB -0.536 67.821 68.868 -0.851 0.000 1.016 698 T HN 0.184 nan 8.240 nan 0.000 0.544 699 L N 0.708 121.822 121.223 -0.181 0.000 3.548 699 L HA -0.179 4.162 4.340 0.001 0.000 0.443 699 L C 1.135 177.961 176.870 -0.073 0.000 1.286 699 L CA 0.401 55.167 54.840 -0.124 0.000 0.863 699 L CB -2.356 39.639 42.059 -0.108 0.000 1.734 699 L HN 0.721 nan 8.230 nan 0.000 0.873 700 G N -1.318 107.455 108.800 -0.045 0.000 2.130 700 G HA2 -0.084 3.876 3.960 0.001 0.000 0.216 700 G HA3 -0.084 3.876 3.960 0.001 0.000 0.216 700 G C 0.522 175.455 174.900 0.054 0.000 0.999 700 G CA 0.074 45.190 45.100 0.027 0.000 0.686 700 G HN 1.089 nan 8.290 nan 0.000 0.515 701 G N -0.282 108.523 108.800 0.010 0.000 2.606 701 G HA2 0.533 4.493 3.960 0.001 0.000 0.252 701 G HA3 0.533 4.493 3.960 0.001 0.000 0.252 701 G C 0.298 175.360 174.900 0.270 0.000 1.206 701 G CA 0.539 45.683 45.100 0.073 0.000 0.861 701 G HN 0.843 nan 8.290 nan 0.000 0.561 702 S N 2.409 118.278 115.700 0.281 0.000 2.475 702 S HA 0.410 4.881 4.470 0.001 0.000 0.281 702 S C -2.013 172.677 174.600 0.149 0.000 1.198 702 S CA -0.809 57.525 58.200 0.223 0.000 1.063 702 S CB 1.647 64.933 63.200 0.144 0.000 0.972 702 S HN 0.560 nan 8.310 nan 0.000 0.486 703 P HA 0.014 nan 4.420 nan 0.000 0.269 703 P C -0.818 176.129 177.300 -0.588 0.000 1.209 703 P CA -0.006 62.612 63.100 -0.803 0.000 0.776 703 P CB -0.071 31.018 31.700 -1.019 0.000 0.876 704 Y N -0.925 118.990 120.300 -0.643 0.000 2.981 704 Y HA -0.169 4.381 4.550 0.001 0.000 0.204 704 Y C -1.425 174.353 175.900 -0.203 0.000 1.265 704 Y CA -0.131 57.746 58.100 -0.372 0.000 0.941 704 Y CB -2.658 35.596 38.460 -0.343 0.000 1.254 704 Y HN 0.411 nan 8.280 nan 0.000 0.469 705 P HA 0.197 nan 4.420 nan 0.000 0.267 705 P C 1.214 178.528 177.300 0.022 0.000 1.205 705 P CA 1.566 64.679 63.100 0.022 0.000 0.765 705 P CB 1.461 33.205 31.700 0.074 0.000 0.828 706 G N 3.132 111.941 108.800 0.014 0.000 2.225 706 G HA2 -0.247 3.714 3.960 0.001 0.000 0.254 706 G HA3 -0.247 3.714 3.960 0.001 0.000 0.254 706 G C 0.122 175.008 174.900 -0.022 0.000 0.988 706 G CA -0.152 44.948 45.100 0.000 0.000 0.625 706 G HN 0.534 nan 8.290 nan 0.000 0.527 707 I N 3.794 124.348 120.570 -0.027 0.000 2.304 707 I HA 0.309 4.480 4.170 0.001 0.000 0.291 707 I C -1.566 174.503 176.117 -0.081 0.000 1.018 707 I CA -2.229 59.028 61.300 -0.071 0.000 1.260 707 I CB 1.552 39.495 38.000 -0.096 0.000 1.390 707 I HN -0.039 nan 8.210 nan 0.000 0.475 708 P HA 0.014 nan 4.420 nan 0.000 0.274 708 P C 1.011 178.238 177.300 -0.121 0.000 1.231 708 P CA -0.264 62.791 63.100 -0.075 0.000 0.790 708 P CB 1.502 33.168 31.700 -0.056 0.000 0.951 709 V N 0.781 120.630 119.914 -0.109 0.000 2.343 709 V HA -0.224 3.896 4.120 0.001 0.000 0.247 709 V C 1.963 177.959 176.094 -0.163 0.000 1.051 709 V CA 2.044 64.247 62.300 -0.163 0.000 1.036 709 V CB -1.601 30.164 31.823 -0.097 0.000 0.654 709 V HN 0.598 nan 8.190 nan 0.000 0.451 710 E N 0.902 121.049 120.200 -0.088 0.000 2.472 710 E HA -0.196 4.155 4.350 0.001 0.000 0.200 710 E C 1.513 178.078 176.600 -0.058 0.000 1.046 710 E CA 1.488 57.857 56.400 -0.052 0.000 0.871 710 E CB -0.316 29.371 29.700 -0.022 0.000 0.806 710 E HN 0.857 nan 8.360 nan 0.000 0.533 711 E N -0.103 120.035 120.200 -0.104 0.000 2.539 711 E HA 0.080 4.431 4.350 0.001 0.000 0.215 711 E C 1.606 178.111 176.600 -0.158 0.000 0.965 711 E CA -0.256 56.086 56.400 -0.098 0.000 1.019 711 E CB 0.178 29.823 29.700 -0.093 0.000 1.059 711 E HN 0.043 nan 8.360 nan 0.000 0.496 712 L N 0.507 121.562 121.223 -0.280 0.000 1.994 712 L HA -0.121 4.220 4.340 0.001 0.000 0.208 712 L C 1.842 178.502 176.870 -0.350 0.000 1.071 712 L CA 1.856 56.429 54.840 -0.445 0.000 0.745 712 L CB -0.472 41.149 42.059 -0.731 0.000 0.892 712 L HN 0.073 nan 8.230 nan 0.000 0.431 713 F N -0.401 119.456 119.950 -0.156 0.000 2.216 713 F HA -0.249 4.278 4.527 0.001 0.000 0.300 713 F C 2.476 178.298 175.800 0.037 0.000 1.085 713 F CA 1.153 59.096 58.000 -0.094 0.000 1.326 713 F CB -0.261 38.642 39.000 -0.161 0.000 1.027 713 F HN 0.126 nan 8.300 nan 0.000 0.497 714 K N 1.277 121.783 120.400 0.177 0.000 2.026 714 K HA -0.129 4.191 4.320 0.001 0.000 0.208 714 K C 1.780 178.429 176.600 0.082 0.000 1.048 714 K CA 1.449 57.811 56.287 0.125 0.000 0.929 714 K CB -0.604 31.931 32.500 0.059 0.000 0.713 714 K HN 0.229 nan 8.250 nan 0.000 0.439 715 L N 0.409 121.641 121.223 0.016 0.000 2.083 715 L HA -0.144 4.196 4.340 0.001 0.000 0.209 715 L C 2.323 179.254 176.870 0.101 0.000 1.083 715 L CA 0.964 55.807 54.840 0.005 0.000 0.752 715 L CB -0.433 41.551 42.059 -0.124 0.000 0.899 715 L HN 0.186 nan 8.230 nan 0.000 0.433 716 L N -0.422 120.864 121.223 0.105 0.000 2.056 716 L HA -0.185 4.155 4.340 0.001 0.000 0.207 716 L C 2.662 179.655 176.870 0.205 0.000 1.078 716 L CA 1.214 56.159 54.840 0.176 0.000 0.749 716 L CB -0.482 41.703 42.059 0.210 0.000 0.901 716 L HN 0.218 nan 8.230 nan 0.000 0.433 717 K N 0.340 120.863 120.400 0.205 0.000 2.147 717 K HA -0.174 4.147 4.320 0.001 0.000 0.205 717 K C 1.454 178.120 176.600 0.109 0.000 1.049 717 K CA 1.152 57.533 56.287 0.158 0.000 0.936 717 K CB -0.101 32.473 32.500 0.123 0.000 0.722 717 K HN 0.414 nan 8.250 nan 0.000 0.446 718 E N -0.301 119.961 120.200 0.105 0.000 2.463 718 E HA 0.009 4.359 4.350 0.001 0.000 0.191 718 E C 0.654 177.315 176.600 0.102 0.000 1.083 718 E CA 0.140 56.590 56.400 0.084 0.000 0.872 718 E CB 0.215 29.954 29.700 0.065 0.000 0.966 718 E HN 0.479 nan 8.360 nan 0.000 0.491 719 G N 1.675 110.549 108.800 0.124 0.000 2.179 719 G HA2 -0.332 3.628 3.960 0.001 0.000 0.260 719 G HA3 -0.332 3.628 3.960 0.001 0.000 0.260 719 G C 0.098 175.071 174.900 0.121 0.000 0.977 719 G CA 0.443 45.614 45.100 0.118 0.000 0.641 719 G HN 0.529 nan 8.290 nan 0.000 0.533 720 H N 1.310 120.410 119.070 0.050 0.000 2.815 720 H HA 0.670 5.227 4.556 0.001 0.000 0.350 720 H C 0.632 175.979 175.328 0.031 0.000 1.080 720 H CA 0.383 56.450 56.048 0.032 0.000 1.433 720 H CB 0.456 30.218 29.762 0.000 0.000 1.432 720 H HN 0.256 nan 8.280 nan 0.000 0.592 721 R N 4.107 124.178 120.500 -0.716 0.000 2.668 721 R HA 0.204 4.544 4.340 0.001 0.000 0.272 721 R C -0.464 175.455 176.300 -0.636 0.000 1.019 721 R CA -0.955 54.827 56.100 -0.530 0.000 0.894 721 R CB 1.379 31.590 30.300 -0.149 0.000 1.228 721 R HN 0.758 nan 8.270 nan 0.000 0.460 722 M N 1.468 120.666 119.600 -0.671 0.000 2.252 722 M HA 0.015 4.496 4.480 0.001 0.000 0.321 722 M C 0.165 176.474 176.300 0.016 0.000 1.070 722 M CA 0.756 55.738 55.300 -0.530 0.000 1.143 722 M CB 0.264 32.138 32.600 -1.211 0.000 1.498 722 M HN 0.255 nan 8.290 nan 0.000 0.445 723 D N 1.690 122.158 120.400 0.113 0.000 2.354 723 D HA 0.117 4.757 4.640 0.001 0.000 0.247 723 D C -0.211 176.170 176.300 0.134 0.000 1.138 723 D CA -0.259 53.824 54.000 0.138 0.000 0.958 723 D CB 0.639 41.482 40.800 0.072 0.000 1.144 723 D HN 0.380 nan 8.370 nan 0.000 0.458 724 K N 1.444 121.534 120.400 -0.517 0.000 2.447 724 K HA 0.113 4.434 4.320 0.001 0.000 0.281 724 K C -2.371 174.096 176.600 -0.222 0.000 1.031 724 K CA -0.902 54.917 56.287 -0.781 0.000 1.019 724 K CB 0.189 31.984 32.500 -1.176 0.000 0.918 724 K HN 0.023 nan 8.250 nan 0.000 0.476 725 P HA 0.004 nan 4.420 nan 0.000 0.269 725 P C -1.185 176.038 177.300 -0.128 0.000 1.209 725 P CA -0.228 62.754 63.100 -0.196 0.000 0.776 725 P CB 1.008 32.531 31.700 -0.294 0.000 0.876 726 A N 3.035 125.792 122.820 -0.104 0.000 2.498 726 A HA 0.121 4.441 4.320 0.001 0.000 0.239 726 A C 0.777 178.341 177.584 -0.033 0.000 1.068 726 A CA -0.018 51.977 52.037 -0.069 0.000 0.766 726 A CB -0.702 18.264 19.000 -0.057 0.000 1.003 726 A HN 0.768 nan 8.150 nan 0.000 0.497 727 N N -1.282 117.398 118.700 -0.033 0.000 2.776 727 N HA -0.172 4.568 4.740 0.001 0.000 0.250 727 N C -0.431 175.109 175.510 0.049 0.000 1.112 727 N CA 1.151 54.198 53.050 -0.005 0.000 0.733 727 N CB -1.909 36.594 38.487 0.027 0.000 1.097 727 N HN 0.821 nan 8.380 nan 0.000 0.558 728 C N 1.520 120.817 119.300 -0.006 0.000 2.417 728 C HA 0.589 5.050 4.460 0.001 0.000 0.324 728 C C 1.117 176.058 174.990 -0.082 0.000 1.240 728 C CA 0.046 59.048 59.018 -0.027 0.000 1.632 728 C CB 0.695 28.372 27.740 -0.105 0.000 2.241 728 C HN 0.464 nan 8.230 nan 0.000 0.499 729 T N 2.402 116.909 114.554 -0.078 0.000 2.898 729 T HA 0.109 4.459 4.350 0.001 0.000 0.301 729 T C 1.272 175.956 174.700 -0.027 0.000 1.049 729 T CA -0.037 62.018 62.100 -0.075 0.000 1.095 729 T CB 0.523 69.355 68.868 -0.061 0.000 0.976 729 T HN 0.861 nan 8.240 nan 0.000 0.539 730 N N 0.881 119.577 118.700 -0.007 0.000 2.205 730 N HA -0.224 4.517 4.740 0.001 0.000 0.186 730 N C 1.682 177.224 175.510 0.055 0.000 1.015 730 N CA 1.601 54.686 53.050 0.058 0.000 0.862 730 N CB -0.061 38.449 38.487 0.038 0.000 0.986 730 N HN 0.900 nan 8.380 nan 0.000 0.429 731 E N 0.632 120.838 120.200 0.010 0.000 2.051 731 E HA -0.149 4.202 4.350 0.001 0.000 0.192 731 E C 2.250 178.830 176.600 -0.033 0.000 0.991 731 E CA 0.783 57.180 56.400 -0.005 0.000 0.799 731 E CB -0.045 29.659 29.700 0.005 0.000 0.748 731 E HN 0.394 nan 8.360 nan 0.000 0.449 732 L N 0.069 121.259 121.223 -0.054 0.000 2.141 732 L HA -0.158 4.183 4.340 0.001 0.000 0.209 732 L C 2.527 179.314 176.870 -0.138 0.000 1.094 732 L CA 0.933 55.687 54.840 -0.144 0.000 0.763 732 L CB -0.424 41.432 42.059 -0.338 0.000 0.908 732 L HN 0.288 nan 8.230 nan 0.000 0.437 733 Y N -0.043 120.139 120.300 -0.197 0.000 2.242 733 Y HA -0.233 4.318 4.550 0.001 0.000 0.291 733 Y C 2.529 178.326 175.900 -0.173 0.000 1.137 733 Y CA 1.312 59.314 58.100 -0.163 0.000 1.181 733 Y CB -0.021 38.385 38.460 -0.091 0.000 0.989 733 Y HN 0.063 nan 8.280 nan 0.000 0.527 734 M N -0.545 118.923 119.600 -0.218 0.000 2.229 734 M HA -0.221 4.259 4.480 0.001 0.000 0.264 734 M C 2.337 178.452 176.300 -0.307 0.000 1.063 734 M CA 1.535 56.664 55.300 -0.285 0.000 1.114 734 M CB -1.053 31.472 32.600 -0.126 0.000 1.387 734 M HN 0.515 nan 8.290 nan 0.000 0.420 735 M N -0.367 119.086 119.600 -0.244 0.000 2.132 735 M HA -0.219 4.261 4.480 0.001 0.000 0.263 735 M C 2.126 178.194 176.300 -0.387 0.000 1.065 735 M CA 1.558 56.727 55.300 -0.218 0.000 1.122 735 M CB -0.032 32.498 32.600 -0.117 0.000 1.365 735 M HN 0.148 nan 8.290 nan 0.000 0.411 736 M N -0.387 118.887 119.600 -0.544 0.000 2.086 736 M HA -0.211 4.269 4.480 0.001 0.000 0.261 736 M C 2.130 177.558 176.300 -1.455 0.000 1.067 736 M CA 1.527 56.222 55.300 -1.009 0.000 1.116 736 M CB -0.481 31.556 32.600 -0.938 0.000 1.348 736 M HN 0.186 nan 8.290 nan 0.000 0.407 737 R N 0.569 120.448 120.500 -1.035 0.000 2.105 737 R HA -0.133 4.208 4.340 0.001 0.000 0.239 737 R C 1.508 177.467 176.300 -0.568 0.000 1.135 737 R CA 1.345 57.015 56.100 -0.717 0.000 0.967 737 R CB -1.109 28.823 30.300 -0.613 0.000 0.861 737 R HN 0.454 nan 8.270 nan 0.000 0.442 738 D N -0.163 119.970 120.400 -0.445 0.000 2.219 738 D HA -0.087 4.554 4.640 0.001 0.000 0.205 738 D C 1.815 178.056 176.300 -0.099 0.000 0.970 738 D CA 0.717 54.622 54.000 -0.158 0.000 0.851 738 D CB -0.246 40.527 40.800 -0.045 0.000 0.943 738 D HN 0.172 nan 8.370 nan 0.000 0.488 739 C N 0.197 119.273 119.300 -0.374 0.000 2.446 739 C HA -0.080 4.381 4.460 0.001 0.000 0.279 739 C C 1.589 176.425 174.990 -0.257 0.000 1.366 739 C CA -0.214 58.621 59.018 -0.305 0.000 1.763 739 C CB -0.834 26.647 27.740 -0.433 0.000 1.929 739 C HN 0.438 nan 8.230 nan 0.000 0.509 740 W N 0.680 121.700 121.300 -0.466 0.000 3.391 740 W HA 0.276 4.937 4.660 0.001 0.000 0.372 740 W C 0.831 177.199 176.519 -0.251 0.000 1.171 740 W CA -0.751 56.069 57.345 -0.875 0.000 1.862 740 W CB -1.628 27.224 29.460 -1.013 0.000 1.048 740 W HN 0.456 nan 8.180 nan 0.000 0.726 741 H N 0.230 119.386 119.070 0.144 0.000 2.815 741 H HA 0.149 4.706 4.556 0.001 0.000 0.350 741 H C 1.323 176.872 175.328 0.369 0.000 1.080 741 H CA 0.979 57.143 56.048 0.192 0.000 1.433 741 H CB 1.457 31.280 29.762 0.102 0.000 1.432 741 H HN 0.061 nan 8.280 nan 0.000 0.592 742 A N 4.453 127.537 122.820 0.440 0.000 1.930 742 A HA -0.051 4.269 4.320 0.001 0.000 0.217 742 A C 1.040 178.771 177.584 0.244 0.000 1.175 742 A CA 0.596 52.848 52.037 0.358 0.000 0.627 742 A CB 0.024 19.172 19.000 0.248 0.000 0.815 742 A HN 0.374 nan 8.150 nan 0.000 0.443 743 V N 1.342 121.380 119.914 0.207 0.000 2.389 743 V HA 0.124 4.244 4.120 0.001 0.000 0.264 743 V C -1.471 174.684 176.094 0.101 0.000 1.049 743 V CA -0.936 61.429 62.300 0.109 0.000 0.932 743 V CB 0.963 32.818 31.823 0.054 0.000 1.011 743 V HN 0.238 nan 8.190 nan 0.000 0.475 744 P HA -0.222 nan 4.420 nan 0.000 0.217 744 P C 1.789 179.104 177.300 0.024 0.000 1.158 744 P CA 1.961 65.098 63.100 0.062 0.000 0.887 744 P CB 0.107 31.817 31.700 0.016 0.000 0.792 745 S N -1.744 113.956 115.700 0.001 0.000 2.555 745 S HA -0.108 4.363 4.470 0.001 0.000 0.230 745 S C 1.773 176.331 174.600 -0.070 0.000 0.978 745 S CA 0.666 58.851 58.200 -0.025 0.000 0.934 745 S CB -0.881 62.309 63.200 -0.017 0.000 0.766 745 S HN 0.245 nan 8.310 nan 0.000 0.533 746 Q N 0.265 119.999 119.800 -0.109 0.000 2.392 746 Q HA 0.226 4.567 4.340 0.001 0.000 0.203 746 Q C 0.301 176.126 176.000 -0.292 0.000 0.917 746 Q CA 0.008 55.640 55.803 -0.286 0.000 0.939 746 Q CB 0.331 28.778 28.738 -0.486 0.000 1.063 746 Q HN 0.557 nan 8.270 nan 0.000 0.516 747 R N 1.620 122.071 120.500 -0.081 0.000 2.531 747 R HA 0.235 4.576 4.340 0.001 0.000 0.273 747 R C -2.243 174.017 176.300 -0.066 0.000 1.070 747 R CA -1.680 54.419 56.100 -0.001 0.000 1.112 747 R CB 0.076 30.410 30.300 0.055 0.000 1.049 747 R HN -0.006 nan 8.270 nan 0.000 0.508 748 P HA 0.009 nan 4.420 nan 0.000 0.274 748 P C -0.460 176.734 177.300 -0.177 0.000 1.256 748 P CA -0.293 62.743 63.100 -0.106 0.000 0.795 748 P CB 0.640 32.284 31.700 -0.094 0.000 1.038 749 T N -2.617 111.844 114.554 -0.155 0.000 2.881 749 T HA 0.292 4.643 4.350 0.001 0.000 0.278 749 T C 1.069 175.629 174.700 -0.234 0.000 0.982 749 T CA -0.350 61.634 62.100 -0.194 0.000 0.989 749 T CB 0.068 68.889 68.868 -0.077 0.000 1.058 749 T HN 0.075 nan 8.240 nan 0.000 0.529 750 F N 0.377 120.263 119.950 -0.106 0.000 2.216 750 F HA 0.108 4.636 4.527 0.001 0.000 0.300 750 F C 2.536 178.248 175.800 -0.147 0.000 1.085 750 F CA 1.155 59.043 58.000 -0.187 0.000 1.326 750 F CB -0.478 38.400 39.000 -0.203 0.000 1.027 750 F HN 0.665 nan 8.300 nan 0.000 0.497 751 K N 0.363 120.803 120.400 0.066 0.000 2.026 751 K HA -0.213 4.108 4.320 0.001 0.000 0.208 751 K C 1.987 178.600 176.600 0.021 0.000 1.048 751 K CA 1.593 57.901 56.287 0.035 0.000 0.929 751 K CB -0.172 32.342 32.500 0.023 0.000 0.713 751 K HN 0.293 nan 8.250 nan 0.000 0.439 752 Q N 0.474 120.271 119.800 -0.004 0.000 2.124 752 Q HA -0.145 4.195 4.340 0.001 0.000 0.202 752 Q C 2.251 178.254 176.000 0.004 0.000 0.977 752 Q CA 1.503 57.303 55.803 -0.006 0.000 0.850 752 Q CB -0.107 28.614 28.738 -0.028 0.000 0.901 752 Q HN 0.343 nan 8.270 nan 0.000 0.429 753 L N -0.184 121.028 121.223 -0.019 0.000 2.046 753 L HA -0.190 4.151 4.340 0.001 0.000 0.208 753 L C 2.365 179.270 176.870 0.059 0.000 1.077 753 L CA 0.768 55.608 54.840 -0.001 0.000 0.747 753 L CB -0.470 41.537 42.059 -0.086 0.000 0.896 753 L HN 0.100 nan 8.230 nan 0.000 0.432 754 V N -0.068 119.876 119.914 0.049 0.000 2.287 754 V HA -0.300 3.820 4.120 0.001 0.000 0.248 754 V C 2.385 178.592 176.094 0.187 0.000 1.053 754 V CA 1.928 64.290 62.300 0.103 0.000 1.027 754 V CB -0.442 31.403 31.823 0.036 0.000 0.646 754 V HN 0.463 nan 8.190 nan 0.000 0.447 755 E N -0.347 119.923 120.200 0.115 0.000 2.077 755 E HA -0.226 4.124 4.350 0.001 0.000 0.193 755 E C 2.019 178.674 176.600 0.090 0.000 0.989 755 E CA 1.461 57.922 56.400 0.101 0.000 0.800 755 E CB -0.177 29.560 29.700 0.061 0.000 0.746 755 E HN 0.614 nan 8.360 nan 0.000 0.452 756 D N 0.648 121.096 120.400 0.079 0.000 2.097 756 D HA -0.124 4.517 4.640 0.001 0.000 0.197 756 D C 2.122 178.477 176.300 0.091 0.000 0.984 756 D CA 0.837 54.877 54.000 0.067 0.000 0.826 756 D CB -0.133 40.697 40.800 0.049 0.000 0.973 756 D HN 0.151 nan 8.370 nan 0.000 0.460 757 L N 0.767 122.078 121.223 0.148 0.000 2.131 757 L HA -0.177 4.163 4.340 0.001 0.000 0.210 757 L C 2.151 179.088 176.870 0.111 0.000 1.092 757 L CA 0.831 55.783 54.840 0.187 0.000 0.759 757 L CB -0.211 42.041 42.059 0.323 0.000 0.903 757 L HN -0.067 nan 8.230 nan 0.000 0.435 758 D N 0.121 120.588 120.400 0.111 0.000 2.117 758 D HA -0.208 4.432 4.640 0.001 0.000 0.198 758 D C 2.289 178.548 176.300 -0.068 0.000 0.982 758 D CA 1.106 55.051 54.000 -0.091 0.000 0.828 758 D CB 0.113 40.934 40.800 0.035 0.000 0.967 758 D HN 0.093 nan 8.370 nan 0.000 0.464 759 R N -0.035 120.466 120.500 0.002 0.000 2.062 759 R HA -0.056 4.284 4.340 0.001 0.000 0.231 759 R C 2.565 178.871 176.300 0.011 0.000 1.136 759 R CA 1.117 57.220 56.100 0.006 0.000 0.948 759 R CB -0.354 29.960 30.300 0.022 0.000 0.845 759 R HN 0.211 nan 8.270 nan 0.000 0.430 760 I N 0.938 121.527 120.570 0.032 0.000 2.163 760 I HA -0.307 3.864 4.170 0.001 0.000 0.243 760 I C 2.362 178.507 176.117 0.047 0.000 1.085 760 I CA 0.851 62.187 61.300 0.061 0.000 1.347 760 I CB -0.283 37.769 38.000 0.087 0.000 1.044 760 I HN 0.261 nan 8.210 nan 0.000 0.408 761 L N 0.336 121.550 121.223 -0.015 0.000 2.017 761 L HA -0.200 4.140 4.340 0.001 0.000 0.208 761 L C 2.501 179.339 176.870 -0.053 0.000 1.073 761 L CA 2.151 56.953 54.840 -0.064 0.000 0.745 761 L CB -0.913 41.037 42.059 -0.182 0.000 0.894 761 L HN 0.162 nan 8.230 nan 0.000 0.432 762 T N -0.072 114.440 114.554 -0.069 0.000 2.746 762 T HA -0.157 4.193 4.350 0.001 0.000 0.267 762 T C 1.925 176.620 174.700 -0.007 0.000 1.039 762 T CA 1.796 63.868 62.100 -0.048 0.000 1.142 762 T CB -0.323 68.516 68.868 -0.049 0.000 0.866 762 T HN 0.304 nan 8.240 nan 0.000 0.444 763 L N 0.715 121.945 121.223 0.012 0.000 2.275 763 L HA -0.064 4.276 4.340 0.001 0.000 0.215 763 L C 2.742 179.643 176.870 0.050 0.000 1.119 763 L CA 0.951 55.808 54.840 0.029 0.000 0.790 763 L CB -0.924 41.155 42.059 0.034 0.000 0.919 763 L HN 0.300 nan 8.230 nan 0.000 0.443 764 T N -1.360 113.240 114.554 0.077 0.000 2.851 764 T HA -0.122 4.228 4.350 0.001 0.000 0.262 764 T C 1.956 176.703 174.700 0.078 0.000 1.043 764 T CA 1.653 63.828 62.100 0.124 0.000 1.140 764 T CB -0.122 68.873 68.868 0.211 0.000 0.872 764 T HN 0.284 nan 8.240 nan 0.000 0.446 765 T N 2.484 117.064 114.554 0.043 0.000 2.720 765 T HA -0.035 4.315 4.350 0.001 0.000 0.268 765 T C 1.064 175.776 174.700 0.020 0.000 1.037 765 T CA 0.924 63.038 62.100 0.023 0.000 1.144 765 T CB -0.367 68.499 68.868 -0.003 0.000 0.864 765 T HN 0.491 nan 8.240 nan 0.000 0.444 766 N N 0.000 118.710 118.700 0.017 0.000 1.763 766 N HA 0.000 4.740 4.740 0.001 0.000 0.220 766 N CA 0.000 53.058 53.050 0.013 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