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 2ixf_1_C DATA FIRST_RESID 469 DATA SEQUENCE GSLAPLNMKG LVKFQDVSFA YPNHPNVQVL QGLTFTLYPG KVTALVGPNG DATA SEQUENCE SGKSTVAALL QNLYQPTGGK VLLDGEPLVQ YDHHYLHTQV AAVGQEPLLF DATA SEQUENCE GRSFRENIAY GLTRTPTMEE ITAVAMESGA HDFISGFPQG YDTEVGETGN DATA SEQUENCE QLSGGQRQAV ALARALIRKP RLLILDQATS ALDAGNQLRV QRLLYESPEW DATA SEQUENCE ASRTVLLITH QLSLAERAHH ILFLKEGSVC EQGTHLQLME RGGCYRSMVE DATA SEQUENCE AL 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 469 G HA2 0.000 nan 3.960 nan 0.000 0.244 469 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 469 G C 0.000 174.922 174.900 0.037 0.000 0.946 469 G CA 0.000 45.113 45.100 0.022 0.000 0.502 470 S N 0.858 116.548 115.700 -0.016 0.000 2.701 470 S HA 0.231 4.701 4.470 -0.001 0.000 0.242 470 S C 0.465 175.022 174.600 -0.070 0.000 1.025 470 S CA -0.259 57.930 58.200 -0.018 0.000 1.016 470 S CB 0.191 63.377 63.200 -0.023 0.000 0.977 470 S HN 0.413 nan 8.310 nan 0.000 0.546 471 L N 2.674 123.822 121.223 -0.125 0.000 2.367 471 L HA 0.521 4.860 4.340 -0.001 0.000 0.275 471 L C 0.365 177.098 176.870 -0.229 0.000 1.129 471 L CA 0.202 54.916 54.840 -0.209 0.000 0.839 471 L CB 0.592 42.386 42.059 -0.442 0.000 1.133 471 L HN 0.176 nan 8.230 nan 0.000 0.453 472 A N 5.058 127.631 122.820 -0.411 0.000 3.399 472 A HA 0.506 4.825 4.320 -0.001 0.000 0.262 472 A C -2.438 174.761 177.584 -0.641 0.000 1.145 472 A CA -0.794 50.669 52.037 -0.956 0.000 0.916 472 A CB -0.424 18.308 19.000 -0.446 0.000 1.360 472 A HN 0.492 nan 8.150 nan 0.000 0.628 473 P HA 0.407 nan 4.420 nan 0.000 0.272 473 P C 1.595 178.889 177.300 -0.010 0.000 1.223 473 P CA 0.229 63.251 63.100 -0.131 0.000 0.784 473 P CB 0.746 32.444 31.700 -0.003 0.000 0.923 474 L N 1.370 122.604 121.223 0.018 0.000 2.017 474 L HA -0.093 4.246 4.340 -0.001 0.000 0.208 474 L C 1.482 178.399 176.870 0.078 0.000 1.073 474 L CA 2.427 57.299 54.840 0.053 0.000 0.745 474 L CB -2.328 39.745 42.059 0.023 0.000 0.894 474 L HN 0.789 nan 8.230 nan 0.000 0.432 475 N N -0.591 118.146 118.700 0.063 0.000 2.430 475 N HA 0.684 5.423 4.740 -0.001 0.000 0.292 475 N C -0.545 175.019 175.510 0.090 0.000 1.051 475 N CA 0.040 53.125 53.050 0.059 0.000 0.917 475 N CB 1.392 39.900 38.487 0.035 0.000 1.164 475 N HN 0.811 nan 8.380 nan 0.000 0.484 476 M N 1.545 121.192 119.600 0.077 0.000 2.204 476 M HA 0.578 5.057 4.480 -0.001 0.000 0.293 476 M C 0.873 177.192 176.300 0.032 0.000 0.994 476 M CA -0.669 54.677 55.300 0.077 0.000 0.925 476 M CB 1.491 34.136 32.600 0.074 0.000 1.577 476 M HN 0.641 nan 8.290 nan 0.000 0.439 477 K N 3.227 123.650 120.400 0.038 0.000 2.076 477 K HA 0.466 4.785 4.320 -0.001 0.000 0.204 477 K C 1.277 177.888 176.600 0.020 0.000 1.051 477 K CA 1.217 57.521 56.287 0.029 0.000 0.949 477 K CB -1.286 31.239 32.500 0.041 0.000 0.726 477 K HN 2.022 nan 8.250 nan 0.000 0.443 478 G N -0.443 108.366 108.800 0.015 0.000 2.140 478 G HA2 -0.062 3.897 3.960 -0.001 0.000 0.211 478 G HA3 -0.062 3.897 3.960 -0.001 0.000 0.211 478 G C -0.039 174.872 174.900 0.017 0.000 1.013 478 G CA 0.059 45.162 45.100 0.005 0.000 0.705 478 G HN 0.819 nan 8.290 nan 0.000 0.508 479 L N 1.373 122.606 121.223 0.018 0.000 2.325 479 L HA 0.667 5.006 4.340 -0.001 0.000 0.284 479 L C 0.264 177.124 176.870 -0.016 0.000 1.089 479 L CA -0.525 54.308 54.840 -0.012 0.000 0.836 479 L CB 1.315 43.371 42.059 -0.005 0.000 1.184 479 L HN 0.068 nan 8.230 nan 0.000 0.444 480 V N 5.795 125.694 119.914 -0.024 0.000 2.435 480 V HA 0.507 4.626 4.120 -0.001 0.000 0.290 480 V C -0.136 175.954 176.094 -0.007 0.000 1.030 480 V CA -0.769 61.547 62.300 0.027 0.000 0.881 480 V CB 1.621 33.507 31.823 0.104 0.000 0.983 480 V HN 0.673 nan 8.190 nan 0.000 0.445 481 K N 4.231 124.631 120.400 -0.001 0.000 2.507 481 K HA 0.522 4.841 4.320 -0.001 0.000 0.252 481 K C -1.566 175.005 176.600 -0.048 0.000 0.943 481 K CA -0.507 55.746 56.287 -0.056 0.000 0.808 481 K CB 1.939 34.397 32.500 -0.070 0.000 1.142 481 K HN 0.399 nan 8.250 nan 0.000 0.426 482 F N 2.526 122.143 119.950 -0.555 0.000 2.424 482 F HA 0.200 4.726 4.527 -0.001 0.000 0.356 482 F C 0.437 176.030 175.800 -0.346 0.000 1.110 482 F CA -0.197 57.471 58.000 -0.552 0.000 1.161 482 F CB 1.193 39.564 39.000 -1.048 0.000 1.115 482 F HN 0.255 nan 8.300 nan 0.000 0.507 483 Q N 2.655 122.387 119.800 -0.113 0.000 2.381 483 Q HA 0.185 4.524 4.340 -0.001 0.000 0.263 483 Q C -0.622 175.354 176.000 -0.039 0.000 1.030 483 Q CA -0.704 55.062 55.803 -0.061 0.000 0.772 483 Q CB 1.247 29.949 28.738 -0.061 0.000 1.232 483 Q HN 0.636 nan 8.270 nan 0.000 0.476 484 D N 1.217 121.621 120.400 0.005 0.000 2.686 484 D HA -0.165 4.474 4.640 -0.001 0.000 0.235 484 D C -1.096 175.217 176.300 0.022 0.000 1.160 484 D CA 0.430 54.446 54.000 0.026 0.000 0.645 484 D CB -0.533 40.276 40.800 0.015 0.000 1.039 484 D HN 0.241 nan 8.370 nan 0.000 0.423 485 V N 1.004 120.942 119.914 0.040 0.000 2.614 485 V HA 0.460 4.579 4.120 -0.001 0.000 0.291 485 V C 0.917 177.067 176.094 0.094 0.000 1.049 485 V CA 0.422 62.738 62.300 0.028 0.000 1.038 485 V CB 1.549 33.378 31.823 0.009 0.000 0.980 485 V HN 0.497 nan 8.190 nan 0.000 0.481 486 S N 4.802 120.551 115.700 0.082 0.000 2.568 486 S HA 0.879 5.348 4.470 -0.001 0.000 0.293 486 S C -1.131 173.578 174.600 0.181 0.000 1.089 486 S CA -0.678 57.590 58.200 0.113 0.000 0.945 486 S CB 2.237 65.476 63.200 0.065 0.000 1.077 486 S HN 0.626 nan 8.310 nan 0.000 0.485 487 F N 0.536 120.471 119.950 -0.026 0.000 2.635 487 F HA 0.685 5.212 4.527 -0.001 0.000 0.314 487 F C -1.187 174.557 175.800 -0.092 0.000 1.119 487 F CA -0.324 57.624 58.000 -0.086 0.000 1.000 487 F CB 1.352 40.273 39.000 -0.132 0.000 1.278 487 F HN 1.105 nan 8.300 nan 0.000 0.446 488 A N 4.263 126.535 122.820 -0.914 0.000 2.401 488 A HA 0.691 5.010 4.320 -0.001 0.000 0.310 488 A C -1.992 174.772 177.584 -1.365 0.000 1.075 488 A CA -0.573 50.997 52.037 -0.777 0.000 0.746 488 A CB 0.719 19.517 19.000 -0.336 0.000 1.277 488 A HN 0.691 nan 8.150 nan 0.000 0.425 489 Y N 2.238 122.075 120.300 -0.772 0.000 2.511 489 Y HA 0.181 4.730 4.550 -0.001 0.000 0.332 489 Y C -1.079 174.643 175.900 -0.295 0.000 1.177 489 Y CA -0.815 56.975 58.100 -0.516 0.000 1.422 489 Y CB 0.478 38.846 38.460 -0.153 0.000 1.271 489 Y HN 0.570 nan 8.280 nan 0.000 0.550 490 P HA -0.184 nan 4.420 nan 0.000 0.217 490 P C 0.417 177.715 177.300 -0.003 0.000 1.148 490 P CA 1.628 64.723 63.100 -0.009 0.000 0.828 490 P CB 0.385 32.141 31.700 0.094 0.000 0.783 491 N N -2.063 116.648 118.700 0.018 0.000 2.336 491 N HA -0.025 4.714 4.740 -0.001 0.000 0.189 491 N C 0.253 175.558 175.510 -0.341 0.000 1.113 491 N CA 0.411 53.394 53.050 -0.112 0.000 0.858 491 N CB -0.189 38.246 38.487 -0.088 0.000 0.970 491 N HN 0.253 nan 8.380 nan 0.000 0.471 492 H N -0.601 118.474 119.070 0.009 0.000 2.439 492 H HA 0.203 4.759 4.556 -0.001 0.000 0.230 492 H C -1.763 173.544 175.328 -0.035 0.000 1.420 492 H CA -1.229 54.814 56.048 -0.007 0.000 1.305 492 H CB 1.205 30.965 29.762 -0.003 0.000 1.667 492 H HN 0.170 nan 8.280 nan 0.000 0.515 493 P HA -0.066 nan 4.420 nan 0.000 0.226 493 P C 0.454 177.730 177.300 -0.040 0.000 1.153 493 P CA 0.888 63.957 63.100 -0.052 0.000 0.777 493 P CB 0.359 32.027 31.700 -0.053 0.000 0.794 494 N N -0.870 117.830 118.700 0.001 0.000 2.280 494 N HA 0.087 4.827 4.740 -0.001 0.000 0.192 494 N C -0.401 175.116 175.510 0.011 0.000 1.109 494 N CA -0.152 52.899 53.050 0.002 0.000 0.855 494 N CB 0.441 38.935 38.487 0.011 0.000 0.974 494 N HN -0.066 nan 8.380 nan 0.000 0.482 495 V N 2.145 122.071 119.914 0.021 0.000 2.294 495 V HA 0.162 4.281 4.120 -0.001 0.000 0.272 495 V C -0.110 175.989 176.094 0.008 0.000 1.027 495 V CA -0.767 61.546 62.300 0.021 0.000 0.823 495 V CB 1.002 32.842 31.823 0.029 0.000 1.030 495 V HN 0.182 nan 8.190 nan 0.000 0.457 496 Q N 2.669 122.473 119.800 0.006 0.000 2.289 496 Q HA 0.178 4.517 4.340 -0.001 0.000 0.273 496 Q C 0.726 176.754 176.000 0.047 0.000 1.029 496 Q CA 0.194 56.002 55.803 0.008 0.000 0.896 496 Q CB 2.017 30.768 28.738 0.021 0.000 1.182 496 Q HN 0.604 nan 8.270 nan 0.000 0.385 497 V N 3.023 122.980 119.914 0.071 0.000 2.743 497 V HA 0.115 4.234 4.120 -0.001 0.000 0.237 497 V C 0.778 176.963 176.094 0.153 0.000 1.113 497 V CA 0.683 63.068 62.300 0.142 0.000 1.141 497 V CB 0.288 32.258 31.823 0.244 0.000 0.873 497 V HN 0.525 nan 8.190 nan 0.000 0.486 498 L N 2.090 123.421 121.223 0.180 0.000 2.334 498 L HA 0.645 4.985 4.340 -0.001 0.000 0.276 498 L C -0.830 176.127 176.870 0.145 0.000 1.014 498 L CA -0.254 54.697 54.840 0.183 0.000 0.815 498 L CB 1.580 43.785 42.059 0.243 0.000 1.268 498 L HN 0.380 nan 8.230 nan 0.000 0.428 499 Q N 1.408 121.287 119.800 0.132 0.000 2.313 499 Q HA 0.403 4.742 4.340 -0.001 0.000 0.260 499 Q C 0.074 176.137 176.000 0.105 0.000 0.972 499 Q CA -0.602 55.262 55.803 0.102 0.000 0.886 499 Q CB 1.855 30.640 28.738 0.078 0.000 1.373 499 Q HN 0.818 nan 8.270 nan 0.000 0.416 500 G N 1.959 110.814 108.800 0.092 0.000 2.323 500 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.292 500 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.292 500 G C -0.589 174.382 174.900 0.117 0.000 1.040 500 G CA 0.404 45.557 45.100 0.088 0.000 0.942 500 G HN 0.527 nan 8.290 nan 0.000 0.506 501 L N 1.368 122.681 121.223 0.149 0.000 2.261 501 L HA 0.731 5.071 4.340 -0.001 0.000 0.289 501 L C 0.160 177.140 176.870 0.184 0.000 1.059 501 L CA -0.081 54.888 54.840 0.216 0.000 0.816 501 L CB 1.343 43.585 42.059 0.306 0.000 1.191 501 L HN 0.105 nan 8.230 nan 0.000 0.431 502 T N 6.674 121.334 114.554 0.178 0.000 2.881 502 T HA 0.728 5.077 4.350 -0.001 0.000 0.291 502 T C -0.961 173.851 174.700 0.186 0.000 0.990 502 T CA -0.189 61.964 62.100 0.088 0.000 0.976 502 T CB 0.696 69.614 68.868 0.083 0.000 0.970 502 T HN 0.439 nan 8.240 nan 0.000 0.438 503 F N -0.763 119.241 119.950 0.090 0.000 2.773 503 F HA 0.796 5.322 4.527 -0.001 0.000 0.314 503 F C -1.092 174.711 175.800 0.005 0.000 1.160 503 F CA -1.089 56.933 58.000 0.037 0.000 0.920 503 F CB 1.104 40.099 39.000 -0.009 0.000 1.323 503 F HN 0.302 nan 8.300 nan 0.000 0.457 504 T N 2.536 117.221 114.554 0.218 0.000 2.848 504 T HA 0.625 4.974 4.350 -0.001 0.000 0.285 504 T C -0.986 173.691 174.700 -0.038 0.000 0.995 504 T CA -0.598 61.470 62.100 -0.053 0.000 0.970 504 T CB 1.603 70.257 68.868 -0.356 0.000 0.976 504 T HN 0.633 nan 8.240 nan 0.000 0.441 505 L N 3.630 124.821 121.223 -0.052 0.000 2.276 505 L HA 0.489 4.828 4.340 -0.001 0.000 0.286 505 L C -0.849 175.949 176.870 -0.119 0.000 1.024 505 L CA -0.977 53.862 54.840 -0.000 0.000 0.826 505 L CB 0.423 42.541 42.059 0.098 0.000 1.211 505 L HN 0.639 nan 8.230 nan 0.000 0.422 506 Y N 3.475 123.806 120.300 0.052 0.000 2.304 506 Y HA 0.285 4.834 4.550 -0.001 0.000 0.328 506 Y C -1.863 174.053 175.900 0.027 0.000 1.123 506 Y CA -2.195 55.920 58.100 0.025 0.000 1.218 506 Y CB 0.700 39.155 38.460 -0.008 0.000 1.207 506 Y HN 0.408 nan 8.280 nan 0.000 0.495 507 P HA 0.051 nan 4.420 nan 0.000 0.266 507 P C 0.640 177.990 177.300 0.084 0.000 1.195 507 P CA 1.235 64.397 63.100 0.104 0.000 0.768 507 P CB 0.589 32.334 31.700 0.075 0.000 0.838 508 G N 1.218 110.055 108.800 0.062 0.000 2.184 508 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.264 508 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.264 508 G C -0.024 174.859 174.900 -0.028 0.000 0.975 508 G CA -0.012 45.100 45.100 0.020 0.000 0.642 508 G HN 0.551 nan 8.290 nan 0.000 0.536 509 K N -0.084 120.351 120.400 0.058 0.000 2.207 509 K HA 0.618 4.937 4.320 -0.001 0.000 0.255 509 K C -0.284 176.460 176.600 0.239 0.000 0.941 509 K CA -0.883 55.496 56.287 0.153 0.000 0.825 509 K CB 2.864 35.472 32.500 0.180 0.000 1.119 509 K HN -0.002 nan 8.250 nan 0.000 0.430 510 V N 2.669 122.811 119.914 0.380 0.000 2.364 510 V HA 0.152 4.271 4.120 -0.001 0.000 0.272 510 V C -0.179 176.013 176.094 0.164 0.000 1.036 510 V CA -0.344 62.021 62.300 0.109 0.000 0.880 510 V CB 1.179 32.891 31.823 -0.185 0.000 0.991 510 V HN 0.739 nan 8.190 nan 0.000 0.460 511 T N 5.076 119.693 114.554 0.105 0.000 2.758 511 T HA 0.623 4.972 4.350 -0.001 0.000 0.285 511 T C 0.246 174.942 174.700 -0.008 0.000 0.981 511 T CA -0.209 61.946 62.100 0.092 0.000 0.965 511 T CB 1.390 70.320 68.868 0.102 0.000 0.927 511 T HN 0.845 nan 8.240 nan 0.000 0.448 512 A N 3.285 126.088 122.820 -0.029 0.000 2.331 512 A HA 0.702 5.021 4.320 -0.001 0.000 0.283 512 A C -0.519 176.978 177.584 -0.145 0.000 1.142 512 A CA -0.568 51.426 52.037 -0.072 0.000 0.812 512 A CB 0.287 19.265 19.000 -0.037 0.000 1.074 512 A HN 0.682 nan 8.150 nan 0.000 0.497 513 L N 4.201 125.318 121.223 -0.177 0.000 2.319 513 L HA 0.668 5.007 4.340 -0.001 0.000 0.281 513 L C -0.319 176.406 176.870 -0.242 0.000 1.005 513 L CA -0.341 54.351 54.840 -0.246 0.000 0.828 513 L CB 1.453 43.336 42.059 -0.293 0.000 1.227 513 L HN 0.801 nan 8.230 nan 0.000 0.415 514 V N 2.066 121.819 119.914 -0.268 0.000 3.102 514 V HA 1.145 5.264 4.120 -0.001 0.000 0.312 514 V C -0.129 175.615 176.094 -0.583 0.000 1.135 514 V CA 0.047 62.150 62.300 -0.327 0.000 1.022 514 V CB 1.351 33.095 31.823 -0.133 0.000 1.056 514 V HN 1.181 nan 8.190 nan 0.000 0.436 515 G N 1.191 109.626 108.800 -0.608 0.000 2.350 515 G HA2 0.463 4.422 3.960 -0.001 0.000 0.304 515 G HA3 0.463 4.422 3.960 -0.001 0.000 0.304 515 G C -3.610 171.146 174.900 -0.240 0.000 1.421 515 G CA -0.347 44.287 45.100 -0.775 0.000 0.934 515 G HN 0.786 nan 8.290 nan 0.000 0.632 516 P HA 0.180 nan 4.420 nan 0.000 0.271 516 P C 0.137 177.491 177.300 0.091 0.000 1.244 516 P CA -0.328 62.806 63.100 0.056 0.000 0.793 516 P CB 0.307 32.049 31.700 0.070 0.000 0.984 517 N N 0.153 118.904 118.700 0.086 0.000 2.412 517 N HA 0.258 4.997 4.740 -0.001 0.000 0.258 517 N C 1.214 176.753 175.510 0.049 0.000 1.236 517 N CA 1.116 54.207 53.050 0.067 0.000 0.882 517 N CB -0.304 38.184 38.487 0.002 0.000 1.066 517 N HN 0.758 nan 8.380 nan 0.000 0.465 518 G N 0.605 109.436 108.800 0.053 0.000 2.155 518 G HA2 -0.366 3.593 3.960 -0.001 0.000 0.257 518 G HA3 -0.366 3.593 3.960 -0.001 0.000 0.257 518 G C 1.020 175.952 174.900 0.053 0.000 0.983 518 G CA 0.714 45.842 45.100 0.048 0.000 0.676 518 G HN 0.689 nan 8.290 nan 0.000 0.528 519 S N -0.994 114.730 115.700 0.040 0.000 2.453 519 S HA 0.374 4.844 4.470 -0.001 0.000 0.231 519 S C 2.043 176.671 174.600 0.046 0.000 1.005 519 S CA 1.508 59.726 58.200 0.031 0.000 0.949 519 S CB 0.152 63.341 63.200 -0.018 0.000 0.774 519 S HN 2.342 nan 8.310 nan 0.000 0.510 520 G N 0.750 109.581 108.800 0.052 0.000 2.148 520 G HA2 -0.135 3.824 3.960 -0.001 0.000 0.120 520 G HA3 -0.135 3.824 3.960 -0.001 0.000 0.120 520 G C 0.558 175.488 174.900 0.051 0.000 1.034 520 G CA 0.080 45.233 45.100 0.088 0.000 0.710 520 G HN 0.430 nan 8.290 nan 0.000 0.495 521 K N 0.513 120.911 120.400 -0.002 0.000 2.025 521 K HA 0.016 4.335 4.320 -0.001 0.000 0.207 521 K C 2.534 179.131 176.600 -0.006 0.000 1.049 521 K CA 1.608 57.864 56.287 -0.052 0.000 0.933 521 K CB -0.211 32.218 32.500 -0.117 0.000 0.714 521 K HN 0.231 nan 8.250 nan 0.000 0.438 522 S N 0.543 116.265 115.700 0.037 0.000 2.399 522 S HA -0.098 4.371 4.470 -0.001 0.000 0.231 522 S C 1.922 176.597 174.600 0.125 0.000 1.022 522 S CA 1.462 59.707 58.200 0.076 0.000 0.983 522 S CB -0.251 63.005 63.200 0.093 0.000 0.803 522 S HN 0.345 nan 8.310 nan 0.000 0.480 523 T N 1.875 116.521 114.554 0.152 0.000 2.777 523 T HA -0.041 4.308 4.350 -0.001 0.000 0.266 523 T C 1.939 176.672 174.700 0.054 0.000 1.040 523 T CA 1.065 63.250 62.100 0.142 0.000 1.141 523 T CB -0.391 68.591 68.868 0.189 0.000 0.868 523 T HN 0.196 nan 8.240 nan 0.000 0.444 524 V N 1.871 121.833 119.914 0.081 0.000 2.332 524 V HA -0.211 3.908 4.120 -0.001 0.000 0.248 524 V C 2.906 179.078 176.094 0.129 0.000 1.055 524 V CA 1.783 64.153 62.300 0.117 0.000 1.038 524 V CB -1.221 30.592 31.823 -0.018 0.000 0.651 524 V HN 0.542 nan 8.190 nan 0.000 0.450 525 A N -0.165 122.699 122.820 0.073 0.000 1.933 525 A HA -0.106 4.213 4.320 -0.001 0.000 0.218 525 A C 2.410 180.055 177.584 0.101 0.000 1.175 525 A CA 2.061 54.143 52.037 0.075 0.000 0.628 525 A CB -0.704 18.325 19.000 0.048 0.000 0.814 525 A HN 0.583 nan 8.150 nan 0.000 0.444 526 A N -0.801 122.089 122.820 0.118 0.000 1.898 526 A HA 0.041 4.360 4.320 -0.001 0.000 0.216 526 A C 2.009 179.649 177.584 0.092 0.000 1.181 526 A CA 1.581 53.702 52.037 0.140 0.000 0.620 526 A CB -0.473 18.695 19.000 0.279 0.000 0.819 526 A HN 0.395 nan 8.150 nan 0.000 0.442 527 L N -0.515 120.741 121.223 0.054 0.000 2.093 527 L HA -0.037 4.302 4.340 -0.001 0.000 0.208 527 L C 2.345 179.266 176.870 0.085 0.000 1.085 527 L CA 1.126 55.970 54.840 0.006 0.000 0.755 527 L CB -0.517 41.507 42.059 -0.058 0.000 0.904 527 L HN 0.348 nan 8.230 nan 0.000 0.435 528 L N -1.145 120.197 121.223 0.199 0.000 2.191 528 L HA -0.227 4.112 4.340 -0.001 0.000 0.212 528 L C 2.036 178.961 176.870 0.092 0.000 1.103 528 L CA 1.036 55.991 54.840 0.192 0.000 0.769 528 L CB -0.269 41.916 42.059 0.210 0.000 0.908 528 L HN 0.403 nan 8.230 nan 0.000 0.438 529 Q N -0.915 118.926 119.800 0.068 0.000 2.360 529 Q HA -0.015 4.324 4.340 -0.001 0.000 0.202 529 Q C 0.266 176.284 176.000 0.030 0.000 0.915 529 Q CA -0.023 55.806 55.803 0.044 0.000 0.943 529 Q CB 0.184 28.951 28.738 0.047 0.000 1.064 529 Q HN 0.335 nan 8.270 nan 0.000 0.511 530 N N 0.021 118.733 118.700 0.019 0.000 2.747 530 N HA -0.200 4.540 4.740 -0.001 0.000 0.249 530 N C -0.017 175.465 175.510 -0.047 0.000 1.107 530 N CA 0.346 53.395 53.050 -0.002 0.000 0.707 530 N CB -1.225 37.278 38.487 0.027 0.000 1.054 530 N HN 0.343 nan 8.380 nan 0.000 0.555 531 L N -1.673 119.496 121.223 -0.089 0.000 2.291 531 L HA 0.031 4.370 4.340 -0.001 0.000 0.214 531 L C 0.156 176.704 176.870 -0.537 0.000 1.120 531 L CA 0.935 55.612 54.840 -0.272 0.000 0.799 531 L CB -0.148 41.752 42.059 -0.265 0.000 0.925 531 L HN 0.224 nan 8.230 nan 0.000 0.446 532 Y N -2.160 118.110 120.300 -0.050 0.000 2.588 532 Y HA 0.467 5.016 4.550 -0.001 0.000 0.343 532 Y C -0.442 175.402 175.900 -0.094 0.000 1.065 532 Y CA -1.324 56.750 58.100 -0.044 0.000 1.038 532 Y CB 1.286 39.672 38.460 -0.123 0.000 1.297 532 Y HN -0.216 nan 8.280 nan 0.000 0.467 533 Q N 3.012 122.917 119.800 0.174 0.000 2.235 533 Q HA 0.478 4.817 4.340 -0.001 0.000 0.256 533 Q C -2.630 173.444 176.000 0.122 0.000 0.951 533 Q CA -2.250 53.598 55.803 0.075 0.000 0.890 533 Q CB 0.876 29.654 28.738 0.067 0.000 1.279 533 Q HN 0.233 nan 8.270 nan 0.000 0.444 534 P HA -0.016 nan 4.420 nan 0.000 0.271 534 P C 0.138 177.518 177.300 0.133 0.000 1.218 534 P CA -0.055 63.098 63.100 0.089 0.000 0.780 534 P CB 0.857 32.511 31.700 -0.075 0.000 0.901 535 T N -0.885 113.772 114.554 0.171 0.000 3.088 535 T HA 0.260 4.609 4.350 -0.001 0.000 0.259 535 T C 0.889 175.607 174.700 0.030 0.000 1.122 535 T CA 0.417 62.555 62.100 0.063 0.000 1.095 535 T CB -0.370 68.490 68.868 -0.013 0.000 0.930 535 T HN 0.619 nan 8.240 nan 0.000 0.508 536 G N -1.336 107.483 108.800 0.031 0.000 2.718 536 G HA2 0.599 4.558 3.960 -0.001 0.000 0.295 536 G HA3 0.599 4.558 3.960 -0.001 0.000 0.295 536 G C -0.017 174.876 174.900 -0.011 0.000 1.421 536 G CA -0.083 45.022 45.100 0.009 0.000 0.902 536 G HN 0.887 nan 8.290 nan 0.000 0.501 537 G N 0.019 108.804 108.800 -0.025 0.000 2.693 537 G HA2 0.001 3.961 3.960 -0.001 0.000 0.226 537 G HA3 0.001 3.961 3.960 -0.001 0.000 0.226 537 G C -0.492 174.352 174.900 -0.094 0.000 1.354 537 G CA 0.096 45.164 45.100 -0.052 0.000 0.873 537 G HN 0.923 nan 8.290 nan 0.000 0.562 538 K N -1.115 119.200 120.400 -0.141 0.000 2.422 538 K HA 0.625 4.944 4.320 -0.001 0.000 0.251 538 K C -0.996 175.413 176.600 -0.318 0.000 0.933 538 K CA -0.913 55.269 56.287 -0.176 0.000 0.798 538 K CB 3.049 35.481 32.500 -0.113 0.000 1.238 538 K HN 0.460 nan 8.250 nan 0.000 0.428 539 V N 4.307 124.008 119.914 -0.355 0.000 2.334 539 V HA 0.360 4.480 4.120 -0.001 0.000 0.281 539 V C -0.519 175.468 176.094 -0.178 0.000 1.016 539 V CA -0.748 61.273 62.300 -0.466 0.000 0.832 539 V CB 0.680 32.134 31.823 -0.615 0.000 0.999 539 V HN 0.552 nan 8.190 nan 0.000 0.439 540 L N 5.599 126.762 121.223 -0.100 0.000 2.334 540 L HA 0.664 5.003 4.340 -0.001 0.000 0.276 540 L C -0.796 176.105 176.870 0.052 0.000 1.014 540 L CA -0.814 54.024 54.840 -0.002 0.000 0.815 540 L CB 1.995 44.045 42.059 -0.014 0.000 1.268 540 L HN 0.436 nan 8.230 nan 0.000 0.428 541 L N 2.542 123.845 121.223 0.134 0.000 2.349 541 L HA 0.460 4.800 4.340 -0.001 0.000 0.278 541 L C -0.562 176.419 176.870 0.186 0.000 0.996 541 L CA 0.194 55.103 54.840 0.115 0.000 0.825 541 L CB 1.058 43.129 42.059 0.020 0.000 1.243 541 L HN 0.555 nan 8.230 nan 0.000 0.412 542 D N 4.423 124.888 120.400 0.108 0.000 2.737 542 D HA -0.165 4.474 4.640 -0.001 0.000 0.233 542 D C 1.176 177.539 176.300 0.106 0.000 1.155 542 D CA 1.859 55.927 54.000 0.113 0.000 0.667 542 D CB -1.105 39.787 40.800 0.152 0.000 1.060 542 D HN 1.271 nan 8.370 nan 0.000 0.427 543 G N -1.362 107.483 108.800 0.074 0.000 2.184 543 G HA2 -0.325 3.634 3.960 -0.001 0.000 0.264 543 G HA3 -0.325 3.634 3.960 -0.001 0.000 0.264 543 G C -0.028 174.890 174.900 0.030 0.000 0.975 543 G CA 0.439 45.563 45.100 0.039 0.000 0.642 543 G HN 0.413 nan 8.290 nan 0.000 0.536 544 E N 0.694 120.937 120.200 0.071 0.000 2.199 544 E HA 0.426 4.776 4.350 -0.001 0.000 0.269 544 E C -2.608 174.026 176.600 0.057 0.000 0.899 544 E CA -2.079 54.323 56.400 0.002 0.000 0.772 544 E CB 1.998 31.612 29.700 -0.144 0.000 1.155 544 E HN 0.052 nan 8.360 nan 0.000 0.408 545 P HA 0.010 nan 4.420 nan 0.000 0.265 545 P C 1.060 178.411 177.300 0.085 0.000 1.187 545 P CA 0.181 63.284 63.100 0.006 0.000 0.766 545 P CB 0.624 32.303 31.700 -0.035 0.000 0.820 546 L N 2.952 124.245 121.223 0.117 0.000 2.127 546 L HA -0.171 4.168 4.340 -0.001 0.000 0.211 546 L C 2.241 179.234 176.870 0.205 0.000 1.089 546 L CA 1.468 56.443 54.840 0.226 0.000 0.757 546 L CB -0.927 41.194 42.059 0.104 0.000 0.899 546 L HN 0.314 nan 8.230 nan 0.000 0.434 547 V N -3.304 116.659 119.914 0.083 0.000 2.720 547 V HA -0.211 3.908 4.120 -0.001 0.000 0.256 547 V C 2.292 178.400 176.094 0.024 0.000 1.082 547 V CA 1.195 63.526 62.300 0.052 0.000 1.101 547 V CB -0.613 31.217 31.823 0.012 0.000 0.693 547 V HN 0.445 nan 8.190 nan 0.000 0.479 548 Q N -0.245 119.528 119.800 -0.046 0.000 2.224 548 Q HA -0.026 4.313 4.340 -0.001 0.000 0.203 548 Q C 0.332 176.205 176.000 -0.212 0.000 0.970 548 Q CA 0.945 56.639 55.803 -0.182 0.000 0.865 548 Q CB -0.247 28.288 28.738 -0.339 0.000 0.922 548 Q HN 0.766 nan 8.270 nan 0.000 0.445 549 Y N 1.202 121.528 120.300 0.044 0.000 2.309 549 Y HA 0.049 4.599 4.550 -0.001 0.000 0.327 549 Y C 0.416 176.377 175.900 0.102 0.000 1.172 549 Y CA -1.067 57.082 58.100 0.081 0.000 1.280 549 Y CB 0.362 38.931 38.460 0.182 0.000 1.234 549 Y HN -0.009 nan 8.280 nan 0.000 0.512 550 D N 2.287 122.840 120.400 0.256 0.000 2.493 550 D HA -0.112 4.527 4.640 -0.001 0.000 0.240 550 D C 1.370 177.803 176.300 0.222 0.000 1.142 550 D CA 0.186 54.312 54.000 0.210 0.000 0.872 550 D CB 0.582 41.471 40.800 0.149 0.000 1.173 550 D HN 0.678 nan 8.370 nan 0.000 0.467 551 H N 3.889 122.996 119.070 0.062 0.000 2.353 551 H HA -0.171 4.385 4.556 -0.001 0.000 0.300 551 H C 1.025 176.341 175.328 -0.019 0.000 1.090 551 H CA 1.549 57.584 56.048 -0.023 0.000 1.327 551 H CB -0.406 29.260 29.762 -0.160 0.000 1.383 551 H HN 0.623 nan 8.280 nan 0.000 0.508 552 H N -0.096 118.679 119.070 -0.492 0.000 2.357 552 H HA -0.123 4.432 4.556 -0.001 0.000 0.301 552 H C 2.226 177.540 175.328 -0.023 0.000 1.082 552 H CA 1.363 57.257 56.048 -0.257 0.000 1.342 552 H CB -0.671 28.895 29.762 -0.327 0.000 1.389 552 H HN 0.402 nan 8.280 nan 0.000 0.511 553 Y N 1.324 121.647 120.300 0.039 0.000 2.128 553 Y HA -0.222 4.327 4.550 -0.001 0.000 0.284 553 Y C 2.539 178.450 175.900 0.018 0.000 1.154 553 Y CA 1.105 59.230 58.100 0.042 0.000 1.149 553 Y CB -0.548 37.954 38.460 0.071 0.000 0.976 553 Y HN 0.050 nan 8.280 nan 0.000 0.505 554 L N 0.023 121.274 121.223 0.046 0.000 2.042 554 L HA -0.252 4.087 4.340 -0.001 0.000 0.210 554 L C 2.636 179.443 176.870 -0.104 0.000 1.076 554 L CA 2.299 57.089 54.840 -0.083 0.000 0.749 554 L CB -1.250 40.849 42.059 0.067 0.000 0.893 554 L HN 0.461 nan 8.230 nan 0.000 0.432 555 H N -1.036 117.980 119.070 -0.090 0.000 2.421 555 H HA -0.146 4.409 4.556 -0.001 0.000 0.298 555 H C 1.984 177.245 175.328 -0.111 0.000 1.087 555 H CA 1.938 57.944 56.048 -0.070 0.000 1.330 555 H CB 0.174 29.924 29.762 -0.019 0.000 1.388 555 H HN 0.578 nan 8.280 nan 0.000 0.526 556 T N -1.501 112.979 114.554 -0.125 0.000 2.915 556 T HA -0.089 4.260 4.350 -0.001 0.000 0.269 556 T C 1.742 176.265 174.700 -0.294 0.000 1.071 556 T CA 0.893 62.871 62.100 -0.202 0.000 1.132 556 T CB 0.055 68.812 68.868 -0.185 0.000 0.878 556 T HN 0.246 nan 8.240 nan 0.000 0.479 557 Q N 0.312 119.879 119.800 -0.389 0.000 2.373 557 Q HA 0.323 4.662 4.340 -0.001 0.000 0.210 557 Q C 0.283 176.146 176.000 -0.229 0.000 0.913 557 Q CA 0.324 55.910 55.803 -0.362 0.000 0.911 557 Q CB 0.690 29.106 28.738 -0.537 0.000 1.040 557 Q HN 0.455 nan 8.270 nan 0.000 0.521 558 V N 1.110 120.899 119.914 -0.209 0.000 2.407 558 V HA 0.712 4.831 4.120 -0.001 0.000 0.291 558 V C -0.642 175.365 176.094 -0.145 0.000 1.018 558 V CA -0.896 61.326 62.300 -0.129 0.000 0.842 558 V CB 1.423 33.192 31.823 -0.090 0.000 0.996 558 V HN 0.102 nan 8.190 nan 0.000 0.426 559 A N 3.939 126.708 122.820 -0.085 0.000 2.355 559 A HA 0.990 5.310 4.320 -0.001 0.000 0.317 559 A C -0.229 177.346 177.584 -0.014 0.000 1.094 559 A CA -0.374 51.616 52.037 -0.077 0.000 0.764 559 A CB 1.709 20.679 19.000 -0.050 0.000 1.230 559 A HN 1.344 nan 8.150 nan 0.000 0.448 560 A N 1.547 124.367 122.820 0.000 0.000 2.355 560 A HA 0.719 5.038 4.320 -0.001 0.000 0.317 560 A C -0.820 176.783 177.584 0.032 0.000 1.094 560 A CA -0.470 51.579 52.037 0.020 0.000 0.764 560 A CB 1.239 20.260 19.000 0.034 0.000 1.230 560 A HN 1.224 nan 8.150 nan 0.000 0.448 561 V N 1.754 121.681 119.914 0.022 0.000 2.555 561 V HA 0.829 4.948 4.120 -0.001 0.000 0.302 561 V C 0.771 176.881 176.094 0.027 0.000 1.038 561 V CA 0.317 62.635 62.300 0.029 0.000 0.887 561 V CB 1.322 33.155 31.823 0.016 0.000 0.991 561 V HN 1.272 nan 8.190 nan 0.000 0.434 562 G N 2.170 110.993 108.800 0.037 0.000 3.259 562 G HA2 0.563 4.522 3.960 -0.001 0.000 0.178 562 G HA3 0.563 4.522 3.960 -0.001 0.000 0.178 562 G C 0.188 175.110 174.900 0.037 0.000 1.129 562 G CA 0.493 45.615 45.100 0.036 0.000 0.816 562 G HN 0.714 nan 8.290 nan 0.000 0.634 563 Q N -0.983 118.840 119.800 0.039 0.000 2.220 563 Q HA 0.601 4.940 4.340 -0.001 0.000 0.205 563 Q C 0.770 176.794 176.000 0.040 0.000 0.865 563 Q CA 0.985 56.811 55.803 0.038 0.000 0.960 563 Q CB -0.660 28.098 28.738 0.034 0.000 1.097 563 Q HN 1.162 nan 8.270 nan 0.000 0.493 564 E N 2.809 123.035 120.200 0.044 0.000 2.159 564 E HA 0.393 4.742 4.350 -0.001 0.000 0.272 564 E C -1.708 174.914 176.600 0.037 0.000 1.138 564 E CA -1.128 55.297 56.400 0.042 0.000 0.915 564 E CB -0.509 29.219 29.700 0.047 0.000 1.028 564 E HN 0.649 nan 8.360 nan 0.000 0.423 565 P HA 0.288 nan 4.420 nan 0.000 0.286 565 P C -0.313 176.995 177.300 0.015 0.000 1.293 565 P CA -0.850 62.271 63.100 0.035 0.000 0.770 565 P CB 0.526 32.250 31.700 0.041 0.000 1.206 566 L N -0.824 120.409 121.223 0.017 0.000 2.472 566 L HA 0.172 4.511 4.340 -0.001 0.000 0.260 566 L C 0.682 177.506 176.870 -0.076 0.000 1.209 566 L CA -0.156 54.666 54.840 -0.030 0.000 0.817 566 L CB -0.858 41.187 42.059 -0.023 0.000 1.106 566 L HN 0.224 nan 8.230 nan 0.000 0.479 567 L N 2.757 123.871 121.223 -0.182 0.000 2.278 567 L HA 0.270 4.610 4.340 -0.001 0.000 0.287 567 L C -0.058 176.679 176.870 -0.222 0.000 1.072 567 L CA -0.461 54.205 54.840 -0.291 0.000 0.819 567 L CB 0.039 41.834 42.059 -0.441 0.000 1.176 567 L HN 0.433 nan 8.230 nan 0.000 0.435 568 F N 0.546 120.420 119.950 -0.127 0.000 2.403 568 F HA 0.655 5.182 4.527 -0.001 0.000 0.320 568 F C 1.252 176.995 175.800 -0.094 0.000 1.176 568 F CA -0.170 57.760 58.000 -0.115 0.000 1.206 568 F CB 0.474 39.421 39.000 -0.088 0.000 1.235 568 F HN 0.647 nan 8.300 nan 0.000 0.565 569 G N 0.709 109.615 108.800 0.177 0.000 2.179 569 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.260 569 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.260 569 G C 0.044 174.939 174.900 -0.009 0.000 0.977 569 G CA 0.207 45.357 45.100 0.083 0.000 0.641 569 G HN 1.047 nan 8.290 nan 0.000 0.533 570 R N -0.166 120.303 120.500 -0.051 0.000 2.888 570 R HA 0.779 5.119 4.340 -0.001 0.000 0.264 570 R C 0.395 176.655 176.300 -0.067 0.000 1.045 570 R CA 0.027 56.101 56.100 -0.043 0.000 0.962 570 R CB 0.612 30.884 30.300 -0.046 0.000 1.210 570 R HN 0.727 nan 8.270 nan 0.000 0.479 571 S N -0.421 115.274 115.700 -0.007 0.000 2.634 571 S HA 0.196 4.666 4.470 -0.001 0.000 0.261 571 S C 0.917 175.522 174.600 0.009 0.000 1.271 571 S CA -0.595 57.626 58.200 0.034 0.000 0.985 571 S CB 0.153 63.435 63.200 0.137 0.000 0.968 571 S HN 0.471 nan 8.310 nan 0.000 0.568 572 F N 0.472 120.508 119.950 0.144 0.000 2.171 572 F HA 0.051 4.577 4.527 -0.001 0.000 0.300 572 F C 2.835 178.767 175.800 0.219 0.000 1.090 572 F CA 1.602 59.703 58.000 0.170 0.000 1.293 572 F CB -0.355 38.727 39.000 0.136 0.000 1.013 572 F HN 0.607 nan 8.300 nan 0.000 0.486 573 R N 0.754 121.510 120.500 0.427 0.000 2.073 573 R HA -0.181 4.159 4.340 -0.001 0.000 0.234 573 R C 2.011 178.429 176.300 0.196 0.000 1.134 573 R CA 1.933 58.217 56.100 0.307 0.000 0.952 573 R CB -0.288 30.152 30.300 0.234 0.000 0.850 573 R HN 0.319 nan 8.270 nan 0.000 0.433 574 E N -0.117 120.178 120.200 0.158 0.000 2.110 574 E HA -0.152 4.197 4.350 -0.001 0.000 0.193 574 E C 1.838 178.526 176.600 0.147 0.000 0.988 574 E CA 0.916 57.392 56.400 0.128 0.000 0.804 574 E CB -0.081 29.672 29.700 0.089 0.000 0.745 574 E HN 0.409 nan 8.360 nan 0.000 0.458 575 N N 0.638 119.405 118.700 0.112 0.000 2.188 575 N HA -0.109 4.631 4.740 -0.001 0.000 0.184 575 N C 1.907 177.521 175.510 0.174 0.000 1.018 575 N CA 0.909 54.014 53.050 0.092 0.000 0.858 575 N CB 0.029 38.526 38.487 0.016 0.000 0.989 575 N HN 0.181 nan 8.380 nan 0.000 0.426 576 I N 0.938 121.630 120.570 0.204 0.000 2.286 576 I HA -0.141 4.028 4.170 -0.001 0.000 0.245 576 I C 2.136 178.352 176.117 0.166 0.000 1.104 576 I CA 0.656 62.072 61.300 0.195 0.000 1.397 576 I CB -0.136 37.990 38.000 0.211 0.000 1.072 576 I HN 0.014 nan 8.210 nan 0.000 0.417 577 A N -0.402 122.511 122.820 0.155 0.000 2.206 577 A HA -0.105 4.214 4.320 -0.001 0.000 0.211 577 A C 0.873 178.537 177.584 0.134 0.000 1.158 577 A CA -0.028 52.078 52.037 0.116 0.000 0.761 577 A CB -0.672 18.380 19.000 0.085 0.000 0.801 577 A HN 0.412 nan 8.150 nan 0.000 0.473 578 Y N 0.560 120.895 120.300 0.059 0.000 2.632 578 Y HA 0.314 4.863 4.550 -0.001 0.000 0.329 578 Y C 1.420 177.372 175.900 0.087 0.000 1.174 578 Y CA 0.994 59.127 58.100 0.056 0.000 1.469 578 Y CB 0.250 38.736 38.460 0.044 0.000 1.242 578 Y HN 0.432 nan 8.280 nan 0.000 0.540 579 G N 4.264 112.798 108.800 -0.443 0.000 2.232 579 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.226 579 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.226 579 G C -0.068 174.839 174.900 0.011 0.000 0.996 579 G CA -0.039 44.968 45.100 -0.155 0.000 0.626 579 G HN 0.703 nan 8.290 nan 0.000 0.509 580 L N 1.994 123.203 121.223 -0.024 0.000 2.426 580 L HA 0.402 4.741 4.340 -0.001 0.000 0.271 580 L C 1.794 178.644 176.870 -0.034 0.000 1.169 580 L CA 0.728 55.560 54.840 -0.012 0.000 0.836 580 L CB 1.016 43.072 42.059 -0.004 0.000 1.112 580 L HN 0.345 nan 8.230 nan 0.000 0.465 581 T N 0.220 114.757 114.554 -0.028 0.000 3.287 581 T HA 0.295 4.645 4.350 -0.001 0.000 0.253 581 T C 0.102 174.777 174.700 -0.042 0.000 0.975 581 T CA -0.615 61.457 62.100 -0.047 0.000 0.912 581 T CB -0.437 68.403 68.868 -0.046 0.000 1.071 581 T HN 0.759 nan 8.240 nan 0.000 0.578 582 R N -1.947 118.533 120.500 -0.034 0.000 2.741 582 R HA 0.445 4.784 4.340 -0.001 0.000 0.276 582 R C -1.829 174.460 176.300 -0.019 0.000 1.028 582 R CA -0.986 55.097 56.100 -0.027 0.000 0.865 582 R CB 0.102 30.387 30.300 -0.025 0.000 1.268 582 R HN -0.049 nan 8.270 nan 0.000 0.475 583 T N 3.232 117.777 114.554 -0.015 0.000 2.929 583 T HA 0.341 4.691 4.350 -0.001 0.000 0.331 583 T C -2.095 172.598 174.700 -0.011 0.000 1.120 583 T CA -1.099 60.996 62.100 -0.008 0.000 0.973 583 T CB 0.771 69.636 68.868 -0.006 0.000 1.036 583 T HN 0.381 nan 8.240 nan 0.000 0.502 584 P HA 0.169 nan 4.420 nan 0.000 0.270 584 P C 0.406 177.691 177.300 -0.025 0.000 1.223 584 P CA -0.359 62.731 63.100 -0.018 0.000 0.785 584 P CB 0.400 32.092 31.700 -0.013 0.000 0.923 585 T N -1.464 113.069 114.554 -0.035 0.000 2.788 585 T HA 0.151 4.500 4.350 -0.001 0.000 0.287 585 T C 1.537 176.196 174.700 -0.070 0.000 1.007 585 T CA -0.718 61.357 62.100 -0.043 0.000 1.005 585 T CB 0.276 69.120 68.868 -0.040 0.000 1.012 585 T HN 0.121 nan 8.240 nan 0.000 0.530 586 M N 0.288 119.840 119.600 -0.080 0.000 2.159 586 M HA -0.055 4.425 4.480 -0.001 0.000 0.263 586 M C 2.296 178.503 176.300 -0.154 0.000 1.063 586 M CA 1.385 56.602 55.300 -0.137 0.000 1.110 586 M CB -1.427 31.108 32.600 -0.107 0.000 1.374 586 M HN 0.864 nan 8.290 nan 0.000 0.411 587 E N 0.819 120.958 120.200 -0.102 0.000 2.058 587 E HA -0.213 4.136 4.350 -0.001 0.000 0.194 587 E C 1.724 178.265 176.600 -0.099 0.000 0.997 587 E CA 1.563 57.906 56.400 -0.094 0.000 0.801 587 E CB -0.047 29.615 29.700 -0.064 0.000 0.746 587 E HN 0.588 nan 8.360 nan 0.000 0.450 588 E N 0.065 120.216 120.200 -0.081 0.000 2.072 588 E HA -0.145 4.204 4.350 -0.001 0.000 0.191 588 E C 2.260 178.817 176.600 -0.072 0.000 0.985 588 E CA 0.827 57.190 56.400 -0.062 0.000 0.801 588 E CB -0.035 29.639 29.700 -0.044 0.000 0.750 588 E HN 0.260 nan 8.360 nan 0.000 0.452 589 I N 1.527 122.030 120.570 -0.112 0.000 2.179 589 I HA -0.241 3.928 4.170 -0.001 0.000 0.242 589 I C 2.796 178.807 176.117 -0.176 0.000 1.088 589 I CA 1.918 63.132 61.300 -0.143 0.000 1.357 589 I CB -1.647 36.205 38.000 -0.247 0.000 1.051 589 I HN 0.275 nan 8.210 nan 0.000 0.409 590 T N -0.407 113.987 114.554 -0.266 0.000 2.867 590 T HA -0.037 4.313 4.350 -0.001 0.000 0.268 590 T C 2.054 176.664 174.700 -0.149 0.000 1.057 590 T CA 1.084 63.062 62.100 -0.204 0.000 1.136 590 T CB -0.514 68.204 68.868 -0.252 0.000 0.874 590 T HN 0.289 nan 8.240 nan 0.000 0.466 591 A N 2.175 124.925 122.820 -0.117 0.000 1.858 591 A HA 0.028 4.347 4.320 -0.001 0.000 0.216 591 A C 2.764 180.336 177.584 -0.020 0.000 1.190 591 A CA 2.195 54.188 52.037 -0.074 0.000 0.617 591 A CB -1.227 17.742 19.000 -0.051 0.000 0.827 591 A HN 0.814 nan 8.150 nan 0.000 0.443 592 V N -2.485 117.434 119.914 0.010 0.000 2.453 592 V HA 0.018 4.137 4.120 -0.001 0.000 0.247 592 V C 2.527 178.663 176.094 0.070 0.000 1.048 592 V CA 1.740 64.073 62.300 0.055 0.000 1.049 592 V CB -1.445 30.422 31.823 0.075 0.000 0.672 592 V HN 0.516 nan 8.190 nan 0.000 0.457 593 A N 0.198 123.069 122.820 0.085 0.000 1.933 593 A HA -0.080 4.239 4.320 -0.001 0.000 0.218 593 A C 2.267 179.910 177.584 0.099 0.000 1.175 593 A CA 2.264 54.378 52.037 0.129 0.000 0.628 593 A CB -0.574 18.584 19.000 0.263 0.000 0.814 593 A HN 0.565 nan 8.150 nan 0.000 0.444 594 M N -0.887 118.741 119.600 0.046 0.000 2.175 594 M HA -0.167 4.312 4.480 -0.001 0.000 0.264 594 M C 2.018 178.336 176.300 0.030 0.000 1.063 594 M CA 1.649 56.958 55.300 0.016 0.000 1.119 594 M CB -0.377 32.169 32.600 -0.091 0.000 1.377 594 M HN 0.490 nan 8.290 nan 0.000 0.415 595 E N -0.067 120.153 120.200 0.033 0.000 2.077 595 E HA -0.169 4.180 4.350 -0.001 0.000 0.193 595 E C 2.022 178.646 176.600 0.040 0.000 0.989 595 E CA 1.750 58.174 56.400 0.040 0.000 0.800 595 E CB -0.108 29.627 29.700 0.058 0.000 0.746 595 E HN 0.518 nan 8.360 nan 0.000 0.452 596 S N -1.048 114.685 115.700 0.054 0.000 2.528 596 S HA 0.145 4.614 4.470 -0.001 0.000 0.219 596 S C 1.542 176.187 174.600 0.075 0.000 0.985 596 S CA 0.442 58.677 58.200 0.058 0.000 0.914 596 S CB 0.675 63.921 63.200 0.077 0.000 0.776 596 S HN 0.366 nan 8.310 nan 0.000 0.526 597 G N 0.290 109.136 108.800 0.077 0.000 2.131 597 G HA2 -0.090 3.870 3.960 -0.001 0.000 0.223 597 G HA3 -0.090 3.870 3.960 -0.001 0.000 0.223 597 G C 0.638 175.611 174.900 0.122 0.000 0.990 597 G CA -0.051 45.104 45.100 0.091 0.000 0.671 597 G HN 1.209 nan 8.290 nan 0.000 0.521 598 A N -0.873 121.981 122.820 0.057 0.000 2.220 598 A HA 0.471 4.790 4.320 -0.001 0.000 0.211 598 A C 1.458 178.695 177.584 -0.578 0.000 1.176 598 A CA 1.633 53.568 52.037 -0.170 0.000 0.834 598 A CB -0.182 18.781 19.000 -0.062 0.000 0.868 598 A HN 0.872 nan 8.150 nan 0.000 0.488 599 H N 0.830 119.722 119.070 -0.295 0.000 2.326 599 H HA -0.103 4.453 4.556 0.000 0.000 0.301 599 H C 1.382 176.491 175.328 -0.366 0.000 1.081 599 H CA 2.048 57.938 56.048 -0.263 0.000 1.334 599 H CB 0.048 29.782 29.762 -0.047 0.000 1.385 599 H HN 0.337 nan 8.280 nan 0.000 0.504 600 D N -0.014 120.209 120.400 -0.295 0.000 2.104 600 D HA -0.180 4.460 4.640 -0.001 0.000 0.194 600 D C 2.155 178.216 176.300 -0.398 0.000 0.994 600 D CA 1.627 55.453 54.000 -0.290 0.000 0.830 600 D CB -0.624 40.130 40.800 -0.076 0.000 0.959 600 D HN 0.581 nan 8.370 nan 0.000 0.452 601 F N 0.545 120.251 119.950 -0.407 0.000 2.163 601 F HA 0.065 4.592 4.527 -0.001 0.000 0.297 601 F C 2.125 177.275 175.800 -1.083 0.000 1.094 601 F CA 0.573 58.242 58.000 -0.552 0.000 1.290 601 F CB -0.929 37.853 39.000 -0.363 0.000 1.017 601 F HN -0.134 nan 8.300 nan 0.000 0.483 602 I N 1.356 120.905 120.570 -1.703 0.000 2.286 602 I HA -0.254 3.916 4.170 -0.001 0.000 0.248 602 I C 2.555 177.927 176.117 -1.241 0.000 1.115 602 I CA 1.592 61.829 61.300 -1.771 0.000 1.392 602 I CB -0.706 36.249 38.000 -1.742 0.000 1.065 602 I HN 0.401 nan 8.210 nan 0.000 0.418 603 S N 0.523 115.640 115.700 -0.971 0.000 2.515 603 S HA -0.027 4.443 4.470 -0.001 0.000 0.231 603 S C 1.936 176.290 174.600 -0.410 0.000 0.987 603 S CA 0.726 58.561 58.200 -0.608 0.000 0.936 603 S CB -0.630 62.179 63.200 -0.651 0.000 0.766 603 S HN 0.495 nan 8.310 nan 0.000 0.528 604 G N 0.336 108.840 108.800 -0.493 0.000 2.712 604 G HA2 0.213 4.172 3.960 -0.001 0.000 0.212 604 G HA3 0.213 4.172 3.960 -0.001 0.000 0.212 604 G C 0.070 174.914 174.900 -0.093 0.000 1.142 604 G CA -0.305 44.635 45.100 -0.267 0.000 0.789 604 G HN 0.417 nan 8.290 nan 0.000 0.535 605 F N 1.035 120.910 119.950 -0.125 0.000 2.429 605 F HA 0.297 4.824 4.527 -0.000 0.000 0.348 605 F C -0.678 175.094 175.800 -0.048 0.000 1.109 605 F CA -3.291 54.664 58.000 -0.074 0.000 1.232 605 F CB 0.982 39.929 39.000 -0.088 0.000 1.157 605 F HN -0.106 nan 8.300 nan 0.000 0.564 606 P HA -0.184 nan 4.420 nan 0.000 0.218 606 P C 0.432 177.789 177.300 0.096 0.000 1.148 606 P CA 1.605 64.765 63.100 0.100 0.000 0.822 606 P CB 0.207 31.951 31.700 0.073 0.000 0.784 607 Q N -1.035 118.840 119.800 0.124 0.000 2.282 607 Q HA 0.298 4.637 4.340 -0.001 0.000 0.206 607 Q C 1.284 177.372 176.000 0.146 0.000 0.878 607 Q CA 0.247 56.121 55.803 0.119 0.000 0.944 607 Q CB 0.241 29.046 28.738 0.110 0.000 1.100 607 Q HN 0.179 nan 8.270 nan 0.000 0.509 608 G N 1.306 110.190 108.800 0.141 0.000 2.611 608 G HA2 -0.409 3.550 3.960 -0.001 0.000 0.301 608 G HA3 -0.409 3.550 3.960 -0.001 0.000 0.301 608 G C 0.322 175.262 174.900 0.068 0.000 1.233 608 G CA 0.642 45.772 45.100 0.050 0.000 0.993 608 G HN 0.397 nan 8.290 nan 0.000 0.553 609 Y N 0.995 121.349 120.300 0.088 0.000 2.497 609 Y HA 0.088 4.637 4.550 -0.001 0.000 0.292 609 Y C 2.586 178.624 175.900 0.230 0.000 1.137 609 Y CA 1.635 59.827 58.100 0.153 0.000 1.285 609 Y CB -0.051 38.469 38.460 0.100 0.000 0.991 609 Y HN 0.467 nan 8.280 nan 0.000 0.556 610 D N -0.813 119.768 120.400 0.300 0.000 2.349 610 D HA -0.024 4.616 4.640 -0.001 0.000 0.224 610 D C 0.055 176.484 176.300 0.216 0.000 1.029 610 D CA 0.267 54.401 54.000 0.224 0.000 0.879 610 D CB -0.037 40.858 40.800 0.157 0.000 0.906 610 D HN -0.001 nan 8.370 nan 0.000 0.528 611 T N 1.093 115.824 114.554 0.296 0.000 2.908 611 T HA -0.056 4.293 4.350 -0.001 0.000 0.301 611 T C 0.220 175.055 174.700 0.225 0.000 1.019 611 T CA 0.011 62.274 62.100 0.271 0.000 1.152 611 T CB 0.859 69.930 68.868 0.339 0.000 0.966 611 T HN 0.133 nan 8.240 nan 0.000 0.540 612 E N 2.783 123.027 120.200 0.073 0.000 2.316 612 E HA 0.204 4.553 4.350 -0.001 0.000 0.275 612 E C -0.618 175.911 176.600 -0.119 0.000 1.029 612 E CA -0.618 55.771 56.400 -0.019 0.000 0.871 612 E CB 0.604 30.304 29.700 -0.001 0.000 1.022 612 E HN 0.312 nan 8.360 nan 0.000 0.418 613 V N 4.553 124.312 119.914 -0.259 0.000 2.455 613 V HA 0.309 4.428 4.120 -0.001 0.000 0.273 613 V C 0.878 176.932 176.094 -0.066 0.000 1.045 613 V CA 0.128 62.253 62.300 -0.291 0.000 0.976 613 V CB 0.963 32.535 31.823 -0.418 0.000 0.993 613 V HN 0.766 nan 8.190 nan 0.000 0.475 614 G N 3.033 111.806 108.800 -0.045 0.000 2.488 614 G HA2 0.416 4.376 3.960 -0.001 0.000 0.318 614 G HA3 0.416 4.376 3.960 -0.001 0.000 0.318 614 G C 0.462 175.324 174.900 -0.063 0.000 1.188 614 G CA -0.368 44.715 45.100 -0.029 0.000 0.944 614 G HN 0.721 nan 8.290 nan 0.000 0.495 615 E N -1.034 119.017 120.200 -0.248 0.000 2.077 615 E HA -0.039 4.310 4.350 -0.001 0.000 0.193 615 E C 1.348 177.823 176.600 -0.209 0.000 0.989 615 E CA 1.549 57.691 56.400 -0.430 0.000 0.800 615 E CB 0.030 29.329 29.700 -0.669 0.000 0.746 615 E HN 0.580 nan 8.360 nan 0.000 0.452 616 T N -5.234 109.228 114.554 -0.153 0.000 2.804 616 T HA 0.533 4.882 4.350 -0.001 0.000 0.290 616 T C 0.814 175.472 174.700 -0.071 0.000 1.099 616 T CA -0.312 61.731 62.100 -0.095 0.000 1.011 616 T CB 1.816 70.630 68.868 -0.090 0.000 1.291 616 T HN 0.169 nan 8.240 nan 0.000 0.523 617 G N 1.028 109.796 108.800 -0.053 0.000 2.153 617 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.252 617 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.252 617 G C -0.047 174.827 174.900 -0.044 0.000 0.994 617 G CA -0.061 45.011 45.100 -0.047 0.000 0.698 617 G HN 0.955 nan 8.290 nan 0.000 0.521 618 N N 0.552 119.234 118.700 -0.030 0.000 2.530 618 N HA 0.188 4.927 4.740 -0.001 0.000 0.273 618 N C 0.565 176.075 175.510 -0.000 0.000 1.173 618 N CA 0.034 53.078 53.050 -0.009 0.000 0.967 618 N CB 0.445 38.958 38.487 0.043 0.000 1.109 618 N HN 0.445 nan 8.380 nan 0.000 0.453 619 Q N 1.891 121.683 119.800 -0.013 0.000 3.159 619 Q HA 0.217 4.556 4.340 -0.001 0.000 0.280 619 Q C -0.641 175.411 176.000 0.086 0.000 1.403 619 Q CA 0.386 56.217 55.803 0.046 0.000 0.957 619 Q CB -0.133 28.666 28.738 0.101 0.000 1.729 619 Q HN 0.290 nan 8.270 nan 0.000 0.551 620 L N 1.091 122.317 121.223 0.004 0.000 2.482 620 L HA 0.287 4.626 4.340 -0.001 0.000 0.269 620 L C 0.039 176.854 176.870 -0.091 0.000 0.967 620 L CA -0.606 54.188 54.840 -0.078 0.000 0.851 620 L CB 2.049 44.145 42.059 0.061 0.000 1.242 620 L HN 0.366 nan 8.230 nan 0.000 0.404 621 S N 1.281 116.887 115.700 -0.157 0.000 2.655 621 S HA 0.366 4.835 4.470 -0.001 0.000 0.265 621 S C 1.263 175.819 174.600 -0.074 0.000 1.240 621 S CA 0.032 58.172 58.200 -0.100 0.000 0.986 621 S CB 1.518 64.654 63.200 -0.106 0.000 0.985 621 S HN 0.721 nan 8.310 nan 0.000 0.562 622 G N 0.344 109.120 108.800 -0.041 0.000 2.446 622 G HA2 -0.007 3.952 3.960 -0.001 0.000 0.217 622 G HA3 -0.007 3.952 3.960 -0.001 0.000 0.217 622 G C 1.357 176.250 174.900 -0.012 0.000 1.168 622 G CA 0.629 45.718 45.100 -0.017 0.000 0.771 622 G HN 0.998 nan 8.290 nan 0.000 0.551 623 G N 0.043 108.828 108.800 -0.025 0.000 2.422 623 G HA2 -0.143 3.816 3.960 -0.001 0.000 0.218 623 G HA3 -0.143 3.816 3.960 -0.001 0.000 0.218 623 G C 1.812 176.708 174.900 -0.006 0.000 1.146 623 G CA 1.041 46.135 45.100 -0.010 0.000 0.769 623 G HN 0.519 nan 8.290 nan 0.000 0.547 624 Q N -0.510 119.234 119.800 -0.093 0.000 2.079 624 Q HA 0.013 4.352 4.340 -0.001 0.000 0.200 624 Q C 2.619 178.643 176.000 0.040 0.000 0.974 624 Q CA 0.864 56.555 55.803 -0.186 0.000 0.840 624 Q CB -0.142 28.113 28.738 -0.805 0.000 0.898 624 Q HN 0.417 nan 8.270 nan 0.000 0.430 625 R N 0.891 121.410 120.500 0.032 0.000 2.083 625 R HA -0.192 4.148 4.340 -0.001 0.000 0.237 625 R C 2.162 178.539 176.300 0.128 0.000 1.137 625 R CA 1.584 57.755 56.100 0.119 0.000 0.951 625 R CB 0.018 30.360 30.300 0.071 0.000 0.851 625 R HN 0.317 nan 8.270 nan 0.000 0.434 626 Q N -0.582 119.270 119.800 0.086 0.000 2.124 626 Q HA -0.152 4.187 4.340 -0.001 0.000 0.202 626 Q C 2.074 178.139 176.000 0.107 0.000 0.977 626 Q CA 1.587 57.438 55.803 0.080 0.000 0.850 626 Q CB -0.086 28.682 28.738 0.050 0.000 0.901 626 Q HN 0.456 nan 8.270 nan 0.000 0.429 627 A N 0.059 122.965 122.820 0.142 0.000 1.940 627 A HA -0.151 4.168 4.320 -0.001 0.000 0.219 627 A C 2.244 179.945 177.584 0.196 0.000 1.176 627 A CA 1.421 53.561 52.037 0.172 0.000 0.631 627 A CB -0.563 18.582 19.000 0.241 0.000 0.814 627 A HN 0.232 nan 8.150 nan 0.000 0.446 628 V N -0.320 119.750 119.914 0.259 0.000 2.358 628 V HA -0.189 3.930 4.120 -0.001 0.000 0.246 628 V C 3.029 179.238 176.094 0.192 0.000 1.047 628 V CA 1.773 64.234 62.300 0.269 0.000 1.035 628 V CB -1.247 30.811 31.823 0.392 0.000 0.658 628 V HN 0.598 nan 8.190 nan 0.000 0.452 629 A N -0.144 122.768 122.820 0.154 0.000 1.933 629 A HA -0.195 4.124 4.320 -0.001 0.000 0.218 629 A C 2.167 179.810 177.584 0.098 0.000 1.175 629 A CA 2.027 54.133 52.037 0.115 0.000 0.628 629 A CB -0.541 18.512 19.000 0.089 0.000 0.814 629 A HN 0.449 nan 8.150 nan 0.000 0.444 630 L N -0.312 120.963 121.223 0.088 0.000 2.046 630 L HA -0.043 4.296 4.340 -0.001 0.000 0.208 630 L C 2.703 179.618 176.870 0.075 0.000 1.077 630 L CA 2.106 56.980 54.840 0.057 0.000 0.747 630 L CB -0.702 41.379 42.059 0.037 0.000 0.896 630 L HN 0.334 nan 8.230 nan 0.000 0.432 631 A N -0.492 122.391 122.820 0.105 0.000 1.933 631 A HA -0.259 4.060 4.320 -0.001 0.000 0.218 631 A C 2.532 180.189 177.584 0.123 0.000 1.175 631 A CA 1.809 53.917 52.037 0.117 0.000 0.628 631 A CB -0.688 18.396 19.000 0.140 0.000 0.814 631 A HN 0.511 nan 8.150 nan 0.000 0.444 632 R N -0.406 120.173 120.500 0.131 0.000 2.081 632 R HA -0.120 4.219 4.340 -0.001 0.000 0.235 632 R C 2.268 178.634 176.300 0.111 0.000 1.131 632 R CA 1.487 57.668 56.100 0.134 0.000 0.960 632 R CB -0.372 30.021 30.300 0.156 0.000 0.856 632 R HN 0.451 nan 8.270 nan 0.000 0.436 633 A N 0.885 123.764 122.820 0.099 0.000 1.897 633 A HA -0.070 4.249 4.320 -0.001 0.000 0.215 633 A C 2.193 179.861 177.584 0.140 0.000 1.181 633 A CA 0.932 53.022 52.037 0.088 0.000 0.620 633 A CB -0.405 18.631 19.000 0.060 0.000 0.821 633 A HN 0.319 nan 8.150 nan 0.000 0.443 634 L N -0.788 120.531 121.223 0.160 0.000 2.056 634 L HA -0.094 4.245 4.340 -0.001 0.000 0.207 634 L C 2.458 179.458 176.870 0.217 0.000 1.078 634 L CA 1.247 56.256 54.840 0.283 0.000 0.749 634 L CB -0.388 41.804 42.059 0.221 0.000 0.901 634 L HN 0.444 nan 8.230 nan 0.000 0.433 635 I N -0.262 120.386 120.570 0.130 0.000 2.567 635 I HA -0.279 3.890 4.170 -0.001 0.000 0.257 635 I C 2.595 178.736 176.117 0.040 0.000 1.184 635 I CA 1.011 62.356 61.300 0.076 0.000 1.451 635 I CB -0.004 38.035 38.000 0.064 0.000 1.089 635 I HN 0.188 nan 8.210 nan 0.000 0.441 636 R N 1.336 121.863 120.500 0.044 0.000 2.276 636 R HA -0.046 4.293 4.340 -0.001 0.000 0.203 636 R C 0.251 176.525 176.300 -0.043 0.000 1.017 636 R CA 0.234 56.329 56.100 -0.009 0.000 1.010 636 R CB 0.092 30.372 30.300 -0.032 0.000 0.900 636 R HN 0.143 nan 8.270 nan 0.000 0.469 637 K N 0.632 121.016 120.400 -0.027 0.000 3.490 637 K HA -0.145 4.175 4.320 -0.001 0.000 0.273 637 K C -2.457 174.031 176.600 -0.186 0.000 0.916 637 K CA 0.265 56.452 56.287 -0.167 0.000 0.718 637 K CB -0.858 31.525 32.500 -0.196 0.000 1.477 637 K HN 0.323 nan 8.250 nan 0.000 0.452 638 P HA 0.048 nan 4.420 nan 0.000 0.274 638 P C 0.290 177.521 177.300 -0.115 0.000 1.237 638 P CA -0.388 62.655 63.100 -0.096 0.000 0.793 638 P CB 0.938 32.628 31.700 -0.017 0.000 0.977 639 R N 0.279 120.707 120.500 -0.120 0.000 2.090 639 R HA 0.040 4.380 4.340 -0.001 0.000 0.228 639 R C 0.518 176.812 176.300 -0.010 0.000 1.110 639 R CA 0.789 56.837 56.100 -0.088 0.000 0.973 639 R CB -0.777 29.463 30.300 -0.099 0.000 0.869 639 R HN 0.406 nan 8.270 nan 0.000 0.440 640 L N 1.382 122.602 121.223 -0.006 0.000 2.298 640 L HA 0.400 4.740 4.340 -0.001 0.000 0.284 640 L C -1.317 175.595 176.870 0.071 0.000 1.013 640 L CA -0.833 54.030 54.840 0.038 0.000 0.824 640 L CB 1.451 43.514 42.059 0.006 0.000 1.221 640 L HN -0.158 nan 8.230 nan 0.000 0.418 641 L N 6.696 127.995 121.223 0.125 0.000 2.305 641 L HA 0.635 4.974 4.340 -0.001 0.000 0.284 641 L C -1.053 175.828 176.870 0.018 0.000 1.013 641 L CA -0.033 54.863 54.840 0.094 0.000 0.819 641 L CB 1.173 43.306 42.059 0.123 0.000 1.227 641 L HN 0.567 nan 8.230 nan 0.000 0.417 642 I N 6.467 127.039 120.570 0.003 0.000 2.355 642 I HA 0.332 4.501 4.170 -0.001 0.000 0.288 642 I C -0.807 175.295 176.117 -0.025 0.000 0.999 642 I CA -0.411 60.883 61.300 -0.010 0.000 1.163 642 I CB 1.305 39.310 38.000 0.009 0.000 1.316 642 I HN 0.449 nan 8.210 nan 0.000 0.454 643 L N 5.856 127.051 121.223 -0.047 0.000 2.277 643 L HA 0.360 4.700 4.340 -0.001 0.000 0.284 643 L C -0.396 176.450 176.870 -0.040 0.000 1.028 643 L CA -0.369 54.441 54.840 -0.049 0.000 0.835 643 L CB 0.948 42.961 42.059 -0.077 0.000 1.215 643 L HN 0.503 nan 8.230 nan 0.000 0.425 644 D N 5.007 125.395 120.400 -0.020 0.000 2.479 644 D HA 0.122 4.761 4.640 -0.001 0.000 0.218 644 D C 0.253 176.547 176.300 -0.009 0.000 1.131 644 D CA -0.076 53.914 54.000 -0.018 0.000 0.916 644 D CB 0.458 41.262 40.800 0.005 0.000 1.022 644 D HN 0.481 nan 8.370 nan 0.000 0.515 645 Q N 1.461 121.247 119.800 -0.024 0.000 2.434 645 Q HA -0.261 4.078 4.340 -0.001 0.000 0.299 645 Q C 0.509 176.513 176.000 0.005 0.000 1.286 645 Q CA 0.725 56.525 55.803 -0.004 0.000 0.872 645 Q CB -1.602 27.151 28.738 0.025 0.000 1.193 645 Q HN 0.518 nan 8.270 nan 0.000 0.466 646 A N -0.003 122.813 122.820 -0.006 0.000 2.238 646 A HA 0.047 4.366 4.320 -0.001 0.000 0.208 646 A C 1.786 179.371 177.584 0.002 0.000 1.177 646 A CA 1.199 53.236 52.037 0.001 0.000 0.804 646 A CB 0.157 19.151 19.000 -0.009 0.000 0.823 646 A HN 0.574 nan 8.150 nan 0.000 0.482 647 T N -3.644 110.909 114.554 -0.002 0.000 3.091 647 T HA 0.090 4.439 4.350 -0.001 0.000 0.277 647 T C 1.508 176.213 174.700 0.008 0.000 0.996 647 T CA 0.756 62.856 62.100 0.001 0.000 0.897 647 T CB -0.412 68.450 68.868 -0.009 0.000 1.109 647 T HN 0.435 nan 8.240 nan 0.000 0.534 648 S N 1.681 117.389 115.700 0.014 0.000 2.419 648 S HA 0.089 4.559 4.470 -0.001 0.000 0.233 648 S C 2.157 176.765 174.600 0.014 0.000 1.016 648 S CA 0.642 58.853 58.200 0.018 0.000 0.974 648 S CB -0.628 62.590 63.200 0.030 0.000 0.786 648 S HN 0.689 nan 8.310 nan 0.000 0.492 649 A N 0.768 123.596 122.820 0.014 0.000 2.218 649 A HA 0.481 4.800 4.320 -0.001 0.000 0.209 649 A C 0.856 178.445 177.584 0.008 0.000 1.168 649 A CA -0.211 51.832 52.037 0.009 0.000 0.804 649 A CB -0.328 18.679 19.000 0.011 0.000 0.834 649 A HN 0.531 nan 8.150 nan 0.000 0.482 650 L N 1.435 122.665 121.223 0.011 0.000 2.395 650 L HA 0.256 4.595 4.340 -0.001 0.000 0.269 650 L C 0.207 177.082 176.870 0.007 0.000 1.133 650 L CA -0.890 53.958 54.840 0.012 0.000 0.812 650 L CB 0.659 42.727 42.059 0.016 0.000 1.125 650 L HN 0.423 nan 8.230 nan 0.000 0.452 651 D N 1.491 121.895 120.400 0.007 0.000 2.414 651 D HA 0.206 4.845 4.640 -0.001 0.000 0.251 651 D C 0.947 177.249 176.300 0.004 0.000 1.252 651 D CA -0.046 53.956 54.000 0.003 0.000 0.999 651 D CB 0.734 41.535 40.800 0.002 0.000 1.093 651 D HN 0.516 nan 8.370 nan 0.000 0.515 652 A N 0.238 123.058 122.820 0.001 0.000 1.884 652 A HA -0.089 4.231 4.320 -0.001 0.000 0.219 652 A C 2.164 179.749 177.584 0.001 0.000 1.197 652 A CA 2.651 54.687 52.037 -0.001 0.000 0.637 652 A CB -1.786 17.212 19.000 -0.004 0.000 0.827 652 A HN 0.710 nan 8.150 nan 0.000 0.450 653 G N -0.542 108.260 108.800 0.004 0.000 2.418 653 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.217 653 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.217 653 G C 1.410 176.318 174.900 0.012 0.000 1.158 653 G CA 1.081 46.186 45.100 0.008 0.000 0.771 653 G HN 0.543 nan 8.290 nan 0.000 0.545 654 N N 0.219 118.928 118.700 0.016 0.000 2.270 654 N HA -0.048 4.692 4.740 -0.001 0.000 0.181 654 N C 2.359 177.877 175.510 0.013 0.000 1.016 654 N CA 0.599 53.662 53.050 0.020 0.000 0.870 654 N CB -0.223 38.282 38.487 0.029 0.000 0.979 654 N HN 0.289 nan 8.380 nan 0.000 0.431 655 Q N 0.668 120.473 119.800 0.008 0.000 2.050 655 Q HA -0.095 4.245 4.340 -0.001 0.000 0.202 655 Q C 2.159 178.162 176.000 0.005 0.000 0.980 655 Q CA 0.767 56.572 55.803 0.004 0.000 0.840 655 Q CB -0.543 28.195 28.738 0.001 0.000 0.898 655 Q HN 0.273 nan 8.270 nan 0.000 0.424 656 L N 1.072 122.298 121.223 0.004 0.000 2.042 656 L HA -0.206 4.133 4.340 -0.001 0.000 0.210 656 L C 2.538 179.416 176.870 0.013 0.000 1.076 656 L CA 1.941 56.784 54.840 0.004 0.000 0.749 656 L CB -0.427 41.632 42.059 0.000 0.000 0.893 656 L HN 0.080 nan 8.230 nan 0.000 0.432 657 R N -1.275 119.233 120.500 0.013 0.000 2.092 657 R HA -0.108 4.231 4.340 -0.001 0.000 0.231 657 R C 1.995 178.299 176.300 0.007 0.000 1.119 657 R CA 1.728 57.837 56.100 0.015 0.000 0.970 657 R CB -0.275 30.035 30.300 0.018 0.000 0.864 657 R HN 0.351 nan 8.270 nan 0.000 0.440 658 V N 1.005 120.915 119.914 -0.006 0.000 2.453 658 V HA -0.195 3.924 4.120 -0.001 0.000 0.247 658 V C 2.337 178.409 176.094 -0.038 0.000 1.048 658 V CA 1.457 63.731 62.300 -0.044 0.000 1.049 658 V CB -0.398 31.394 31.823 -0.052 0.000 0.672 658 V HN 0.383 nan 8.190 nan 0.000 0.457 659 Q N 0.237 120.054 119.800 0.028 0.000 1.993 659 Q HA -0.223 4.116 4.340 -0.001 0.000 0.202 659 Q C 2.434 178.547 176.000 0.189 0.000 0.984 659 Q CA 1.722 57.610 55.803 0.141 0.000 0.837 659 Q CB -0.429 28.374 28.738 0.109 0.000 0.902 659 Q HN 0.493 nan 8.270 nan 0.000 0.423 660 R N 0.558 121.120 120.500 0.104 0.000 2.119 660 R HA -0.197 4.142 4.340 -0.001 0.000 0.246 660 R C 2.323 178.681 176.300 0.096 0.000 1.146 660 R CA 1.315 57.474 56.100 0.099 0.000 0.962 660 R CB -0.693 29.641 30.300 0.056 0.000 0.863 660 R HN 0.173 nan 8.270 nan 0.000 0.442 661 L N 0.378 121.626 121.223 0.042 0.000 2.012 661 L HA -0.149 4.191 4.340 -0.001 0.000 0.210 661 L C 1.795 178.654 176.870 -0.018 0.000 1.073 661 L CA 1.789 56.641 54.840 0.019 0.000 0.748 661 L CB -0.313 41.714 42.059 -0.052 0.000 0.891 661 L HN 0.197 nan 8.230 nan 0.000 0.431 662 L N -2.258 118.874 121.223 -0.150 0.000 2.217 662 L HA -0.169 4.171 4.340 -0.001 0.000 0.211 662 L C 1.986 178.733 176.870 -0.205 0.000 1.107 662 L CA 0.916 55.581 54.840 -0.292 0.000 0.783 662 L CB -0.424 41.339 42.059 -0.493 0.000 0.919 662 L HN 0.286 nan 8.230 nan 0.000 0.442 663 Y N -0.724 119.601 120.300 0.042 0.000 2.503 663 Y HA 0.028 4.577 4.550 -0.002 0.000 0.277 663 Y C 2.158 178.119 175.900 0.102 0.000 1.102 663 Y CA 0.368 58.517 58.100 0.081 0.000 1.261 663 Y CB 0.353 38.821 38.460 0.013 0.000 1.096 663 Y HN 0.108 nan 8.280 nan 0.000 0.546 664 E N -1.014 119.317 120.200 0.218 0.000 2.465 664 E HA 0.086 4.435 4.350 -0.001 0.000 0.209 664 E C 0.439 177.119 176.600 0.132 0.000 0.951 664 E CA -0.011 56.483 56.400 0.156 0.000 0.997 664 E CB 0.565 30.336 29.700 0.119 0.000 1.025 664 E HN -0.043 nan 8.360 nan 0.000 0.500 665 S N 2.150 117.944 115.700 0.156 0.000 2.528 665 S HA 0.088 4.557 4.470 -0.001 0.000 0.277 665 S C -1.552 173.132 174.600 0.139 0.000 1.297 665 S CA -1.580 56.716 58.200 0.161 0.000 1.052 665 S CB 0.793 64.148 63.200 0.258 0.000 0.917 665 S HN -0.059 nan 8.310 nan 0.000 0.492 666 P HA -0.080 nan 4.420 nan 0.000 0.221 666 P C 1.069 178.366 177.300 -0.004 0.000 1.150 666 P CA 0.740 63.864 63.100 0.040 0.000 0.800 666 P CB 0.154 31.865 31.700 0.019 0.000 0.787 667 E N -0.550 119.630 120.200 -0.033 0.000 2.077 667 E HA -0.176 4.173 4.350 -0.001 0.000 0.193 667 E C 1.309 177.707 176.600 -0.336 0.000 0.989 667 E CA 1.165 57.442 56.400 -0.205 0.000 0.800 667 E CB -0.409 29.134 29.700 -0.262 0.000 0.746 667 E HN 0.244 nan 8.360 nan 0.000 0.452 668 W N -0.414 120.876 121.300 -0.017 0.000 3.077 668 W HA 0.337 4.996 4.660 -0.002 0.000 0.266 668 W C 2.063 178.568 176.519 -0.025 0.000 1.300 668 W CA 0.263 57.590 57.345 -0.029 0.000 1.586 668 W CB 0.276 29.710 29.460 -0.044 0.000 1.103 668 W HN 0.128 nan 8.180 nan 0.000 0.652 669 A N 0.208 123.115 122.820 0.146 0.000 2.070 669 A HA -0.181 4.138 4.320 -0.001 0.000 0.220 669 A C 2.035 179.644 177.584 0.042 0.000 1.159 669 A CA 2.019 54.111 52.037 0.091 0.000 0.656 669 A CB -0.813 18.228 19.000 0.068 0.000 0.800 669 A HN 0.214 nan 8.150 nan 0.000 0.453 670 S N -1.043 114.660 115.700 0.003 0.000 2.503 670 S HA 0.191 4.660 4.470 -0.001 0.000 0.217 670 S C 0.950 175.544 174.600 -0.011 0.000 0.999 670 S CA -0.435 57.752 58.200 -0.021 0.000 0.914 670 S CB 0.057 63.220 63.200 -0.062 0.000 0.782 670 S HN 0.558 nan 8.310 nan 0.000 0.520 671 R N 0.719 121.229 120.500 0.017 0.000 2.691 671 R HA 0.572 4.911 4.340 -0.001 0.000 0.259 671 R C -0.793 175.580 176.300 0.122 0.000 1.048 671 R CA -0.526 55.601 56.100 0.045 0.000 1.086 671 R CB 0.660 30.965 30.300 0.008 0.000 1.166 671 R HN 0.058 nan 8.270 nan 0.000 0.526 672 T N 1.229 115.852 114.554 0.116 0.000 2.767 672 T HA 0.364 4.713 4.350 -0.001 0.000 0.284 672 T C -0.516 174.257 174.700 0.121 0.000 0.973 672 T CA -0.583 61.582 62.100 0.109 0.000 0.996 672 T CB 1.212 70.125 68.868 0.075 0.000 0.927 672 T HN 0.137 nan 8.240 nan 0.000 0.456 673 V N 4.493 124.460 119.914 0.088 0.000 2.487 673 V HA 0.484 4.603 4.120 -0.001 0.000 0.298 673 V C -0.625 175.470 176.094 0.002 0.000 1.028 673 V CA -0.930 61.386 62.300 0.027 0.000 0.860 673 V CB 1.732 33.524 31.823 -0.052 0.000 0.991 673 V HN 0.681 nan 8.190 nan 0.000 0.427 674 L N 6.171 127.384 121.223 -0.018 0.000 2.280 674 L HA 0.643 4.982 4.340 -0.001 0.000 0.287 674 L C -0.761 176.067 176.870 -0.069 0.000 1.023 674 L CA -0.340 54.473 54.840 -0.046 0.000 0.819 674 L CB 1.333 43.364 42.059 -0.047 0.000 1.212 674 L HN 0.661 nan 8.230 nan 0.000 0.420 675 L N 7.119 128.296 121.223 -0.077 0.000 2.283 675 L HA 0.562 4.902 4.340 -0.001 0.000 0.281 675 L C -0.872 175.941 176.870 -0.094 0.000 1.033 675 L CA 0.003 54.797 54.840 -0.077 0.000 0.848 675 L CB 0.492 42.518 42.059 -0.055 0.000 1.226 675 L HN 0.497 nan 8.230 nan 0.000 0.429 676 I N 4.509 125.018 120.570 -0.102 0.000 2.325 676 I HA 0.474 4.643 4.170 -0.001 0.000 0.291 676 I C 0.327 176.362 176.117 -0.137 0.000 1.019 676 I CA -0.083 61.136 61.300 -0.136 0.000 1.302 676 I CB 1.309 39.235 38.000 -0.124 0.000 1.401 676 I HN 0.644 nan 8.210 nan 0.000 0.485 677 T N 3.821 118.260 114.554 -0.192 0.000 2.886 677 T HA 0.284 4.634 4.350 -0.001 0.000 0.330 677 T C 0.068 174.610 174.700 -0.263 0.000 1.488 677 T CA -0.524 61.477 62.100 -0.164 0.000 1.054 677 T CB 0.978 69.808 68.868 -0.064 0.000 1.348 677 T HN 0.592 nan 8.240 nan 0.000 0.489 678 H N 1.921 120.976 119.070 -0.025 0.000 2.551 678 H HA 0.251 4.806 4.556 -0.001 0.000 0.271 678 H C 0.301 175.624 175.328 -0.009 0.000 0.984 678 H CA 0.140 56.176 56.048 -0.021 0.000 1.164 678 H CB 0.680 30.428 29.762 -0.023 0.000 1.437 678 H HN 0.459 nan 8.280 nan 0.000 0.550 679 Q N 1.332 121.178 119.800 0.077 0.000 2.344 679 Q HA 0.180 4.520 4.340 -0.001 0.000 0.253 679 Q C 1.721 177.744 176.000 0.038 0.000 1.050 679 Q CA -0.206 55.626 55.803 0.048 0.000 0.912 679 Q CB 1.429 30.184 28.738 0.028 0.000 1.258 679 Q HN 0.297 nan 8.270 nan 0.000 0.443 680 L N 2.292 123.536 121.223 0.036 0.000 2.043 680 L HA -0.258 4.081 4.340 -0.001 0.000 0.212 680 L C 2.464 179.347 176.870 0.022 0.000 1.075 680 L CA 2.770 57.632 54.840 0.037 0.000 0.752 680 L CB -1.935 40.126 42.059 0.004 0.000 0.891 680 L HN 0.821 nan 8.230 nan 0.000 0.432 681 S N -1.064 114.632 115.700 -0.008 0.000 2.419 681 S HA -0.135 4.335 4.470 -0.001 0.000 0.233 681 S C 2.093 176.666 174.600 -0.044 0.000 1.016 681 S CA 1.557 59.732 58.200 -0.041 0.000 0.974 681 S CB -0.688 62.488 63.200 -0.040 0.000 0.786 681 S HN 0.713 nan 8.310 nan 0.000 0.492 682 L N 1.020 122.235 121.223 -0.012 0.000 2.095 682 L HA 0.120 4.459 4.340 -0.001 0.000 0.204 682 L C 3.233 180.112 176.870 0.014 0.000 1.080 682 L CA 0.968 55.807 54.840 -0.001 0.000 0.759 682 L CB -0.984 41.082 42.059 0.013 0.000 0.914 682 L HN 0.437 nan 8.230 nan 0.000 0.439 683 A N 0.337 123.181 122.820 0.041 0.000 1.883 683 A HA -0.285 4.034 4.320 -0.001 0.000 0.217 683 A C 2.238 179.870 177.584 0.079 0.000 1.186 683 A CA 2.000 54.086 52.037 0.081 0.000 0.624 683 A CB -0.639 18.466 19.000 0.174 0.000 0.822 683 A HN 0.491 nan 8.150 nan 0.000 0.444 684 E N -0.344 119.891 120.200 0.059 0.000 2.130 684 E HA -0.271 4.078 4.350 -0.001 0.000 0.196 684 E C 2.213 178.729 176.600 -0.139 0.000 0.998 684 E CA 1.766 58.119 56.400 -0.080 0.000 0.806 684 E CB -0.219 29.280 29.700 -0.335 0.000 0.738 684 E HN 0.567 nan 8.360 nan 0.000 0.459 685 R N 0.506 120.907 120.500 -0.165 0.000 2.276 685 R HA 0.355 4.694 4.340 -0.001 0.000 0.203 685 R C 1.140 177.273 176.300 -0.279 0.000 1.017 685 R CA 0.878 56.794 56.100 -0.306 0.000 1.010 685 R CB -0.821 29.191 30.300 -0.480 0.000 0.900 685 R HN 0.306 nan 8.270 nan 0.000 0.469 686 A N 0.158 122.945 122.820 -0.056 0.000 2.425 686 A HA 0.368 4.687 4.320 -0.001 0.000 0.242 686 A C 0.619 178.204 177.584 0.003 0.000 1.077 686 A CA 0.128 52.193 52.037 0.047 0.000 0.781 686 A CB 0.019 19.063 19.000 0.073 0.000 1.020 686 A HN 0.687 nan 8.150 nan 0.000 0.494 687 H N -0.828 118.375 119.070 0.221 0.000 2.462 687 H HA 0.040 4.595 4.556 -0.002 0.000 0.292 687 H C 0.318 175.765 175.328 0.198 0.000 1.049 687 H CA 2.001 58.156 56.048 0.178 0.000 1.334 687 H CB 0.081 29.946 29.762 0.171 0.000 1.404 687 H HN 0.795 nan 8.280 nan 0.000 0.544 688 H N -0.931 118.235 119.070 0.160 0.000 2.974 688 H HA 0.443 4.998 4.556 -0.001 0.000 0.366 688 H C -1.513 173.824 175.328 0.015 0.000 1.155 688 H CA -0.893 55.204 56.048 0.083 0.000 1.186 688 H CB 1.060 30.892 29.762 0.117 0.000 1.799 688 H HN -0.039 nan 8.280 nan 0.000 0.541 689 I N 5.313 125.565 120.570 -0.530 0.000 2.436 689 I HA 0.272 4.442 4.170 -0.001 0.000 0.289 689 I C -0.788 175.053 176.117 -0.461 0.000 1.010 689 I CA -0.743 60.322 61.300 -0.393 0.000 1.098 689 I CB 1.832 39.603 38.000 -0.382 0.000 1.266 689 I HN 0.305 nan 8.210 nan 0.000 0.434 690 L N 6.068 127.120 121.223 -0.284 0.000 2.280 690 L HA 0.418 4.757 4.340 -0.001 0.000 0.287 690 L C -0.778 176.024 176.870 -0.114 0.000 1.023 690 L CA -0.450 54.263 54.840 -0.211 0.000 0.819 690 L CB 1.217 43.088 42.059 -0.314 0.000 1.212 690 L HN 0.441 nan 8.230 nan 0.000 0.420 691 F N 4.818 124.690 119.950 -0.130 0.000 2.371 691 F HA 0.450 4.976 4.527 -0.001 0.000 0.363 691 F C -0.494 175.287 175.800 -0.032 0.000 1.122 691 F CA -0.566 57.406 58.000 -0.047 0.000 1.129 691 F CB 1.074 40.083 39.000 0.014 0.000 1.173 691 F HN 0.263 nan 8.300 nan 0.000 0.489 692 L N 7.197 128.276 121.223 -0.239 0.000 2.282 692 L HA 0.493 4.832 4.340 -0.001 0.000 0.288 692 L C -1.055 175.779 176.870 -0.061 0.000 1.033 692 L CA -0.215 54.570 54.840 -0.093 0.000 0.807 692 L CB 0.940 42.909 42.059 -0.150 0.000 1.209 692 L HN 0.613 nan 8.230 nan 0.000 0.423 693 K N 3.981 124.449 120.400 0.115 0.000 2.507 693 K HA 0.323 4.642 4.320 -0.001 0.000 0.251 693 K C -0.602 176.064 176.600 0.110 0.000 0.943 693 K CA -0.440 55.933 56.287 0.144 0.000 0.794 693 K CB 1.198 33.863 32.500 0.275 0.000 1.188 693 K HN 0.691 nan 8.250 nan 0.000 0.428 694 E N 1.920 122.172 120.200 0.087 0.000 2.360 694 E HA -0.269 4.080 4.350 -0.001 0.000 0.238 694 E C 0.350 177.003 176.600 0.088 0.000 1.186 694 E CA 0.749 57.197 56.400 0.081 0.000 0.719 694 E CB -1.388 28.359 29.700 0.078 0.000 1.236 694 E HN 1.136 nan 8.360 nan 0.000 0.386 695 G N -0.750 108.104 108.800 0.090 0.000 2.148 695 G HA2 -0.350 3.609 3.960 -0.001 0.000 0.254 695 G HA3 -0.350 3.609 3.960 -0.001 0.000 0.254 695 G C 0.065 175.040 174.900 0.125 0.000 0.981 695 G CA 0.491 45.658 45.100 0.111 0.000 0.670 695 G HN 0.546 nan 8.290 nan 0.000 0.528 696 S N -1.527 114.243 115.700 0.116 0.000 2.549 696 S HA 0.603 5.072 4.470 -0.001 0.000 0.280 696 S C 0.022 174.701 174.600 0.131 0.000 1.109 696 S CA -0.244 58.035 58.200 0.131 0.000 0.905 696 S CB 1.964 65.234 63.200 0.117 0.000 1.081 696 S HN 0.857 nan 8.310 nan 0.000 0.477 697 V N 4.472 124.474 119.914 0.147 0.000 2.397 697 V HA 0.078 4.197 4.120 -0.001 0.000 0.262 697 V C 1.496 177.673 176.094 0.139 0.000 1.047 697 V CA -0.162 62.221 62.300 0.138 0.000 1.003 697 V CB -0.389 31.523 31.823 0.149 0.000 1.037 697 V HN 1.091 nan 8.190 nan 0.000 0.480 698 C N 2.097 121.494 119.300 0.162 0.000 2.563 698 C HA 0.339 4.798 4.460 -0.001 0.000 0.268 698 C C 0.713 175.747 174.990 0.075 0.000 1.365 698 C CA 0.018 59.107 59.018 0.118 0.000 1.754 698 C CB -1.296 26.517 27.740 0.121 0.000 1.932 698 C HN 0.911 nan 8.230 nan 0.000 0.536 699 E N 0.935 121.188 120.200 0.089 0.000 2.407 699 E HA 0.568 4.917 4.350 -0.001 0.000 0.279 699 E C -1.726 174.889 176.600 0.026 0.000 1.012 699 E CA -0.584 55.837 56.400 0.034 0.000 0.800 699 E CB 0.960 30.638 29.700 -0.036 0.000 1.276 699 E HN 0.657 nan 8.360 nan 0.000 0.452 700 Q N 0.629 120.418 119.800 -0.019 0.000 2.527 700 Q HA 0.739 5.078 4.340 -0.001 0.000 0.280 700 Q C -0.715 175.215 176.000 -0.117 0.000 0.977 700 Q CA -0.728 55.004 55.803 -0.119 0.000 0.837 700 Q CB 2.298 31.027 28.738 -0.016 0.000 1.454 700 Q HN 1.041 nan 8.270 nan 0.000 0.387 701 G N 0.516 109.117 108.800 -0.332 0.000 2.345 701 G HA2 0.319 4.278 3.960 -0.001 0.000 0.285 701 G HA3 0.319 4.278 3.960 -0.001 0.000 0.285 701 G C -0.696 174.099 174.900 -0.175 0.000 1.297 701 G CA -0.193 44.843 45.100 -0.107 0.000 0.875 701 G HN 1.074 nan 8.290 nan 0.000 0.506 702 T N -2.642 111.901 114.554 -0.019 0.000 2.766 702 T HA 0.315 4.664 4.350 -0.001 0.000 0.295 702 T C 1.366 176.016 174.700 -0.083 0.000 1.024 702 T CA 1.137 63.233 62.100 -0.007 0.000 1.018 702 T CB 1.117 70.022 68.868 0.062 0.000 1.002 702 T HN 1.056 nan 8.240 nan 0.000 0.532 703 H N 0.524 119.529 119.070 -0.108 0.000 2.319 703 H HA -0.028 4.527 4.556 -0.001 0.000 0.299 703 H C 1.836 177.179 175.328 0.025 0.000 1.092 703 H CA 2.079 58.093 56.048 -0.055 0.000 1.302 703 H CB -0.413 29.382 29.762 0.054 0.000 1.373 703 H HN 0.535 nan 8.280 nan 0.000 0.497 704 L N -0.105 121.135 121.223 0.029 0.000 2.093 704 L HA -0.183 4.156 4.340 -0.001 0.000 0.208 704 L C 2.704 179.540 176.870 -0.056 0.000 1.085 704 L CA 1.472 56.304 54.840 -0.014 0.000 0.755 704 L CB -0.444 41.652 42.059 0.062 0.000 0.904 704 L HN 0.448 nan 8.230 nan 0.000 0.435 705 Q N -0.162 119.611 119.800 -0.045 0.000 2.050 705 Q HA -0.187 4.152 4.340 -0.001 0.000 0.202 705 Q C 2.362 178.318 176.000 -0.074 0.000 0.980 705 Q CA 1.365 57.142 55.803 -0.043 0.000 0.840 705 Q CB -0.115 28.610 28.738 -0.023 0.000 0.898 705 Q HN 0.491 nan 8.270 nan 0.000 0.424 706 L N -0.176 120.966 121.223 -0.135 0.000 2.141 706 L HA -0.144 4.195 4.340 -0.001 0.000 0.209 706 L C 2.359 179.224 176.870 -0.008 0.000 1.094 706 L CA 0.443 55.209 54.840 -0.124 0.000 0.763 706 L CB -0.247 41.595 42.059 -0.362 0.000 0.908 706 L HN 0.375 nan 8.230 nan 0.000 0.437 707 M N -0.592 118.970 119.600 -0.064 0.000 2.132 707 M HA -0.207 4.272 4.480 -0.001 0.000 0.263 707 M C 2.141 178.411 176.300 -0.049 0.000 1.065 707 M CA 1.516 56.773 55.300 -0.071 0.000 1.122 707 M CB -0.919 31.560 32.600 -0.201 0.000 1.365 707 M HN 0.281 nan 8.290 nan 0.000 0.411 708 E N 0.442 120.613 120.200 -0.048 0.000 2.085 708 E HA -0.252 4.097 4.350 -0.001 0.000 0.194 708 E C 2.169 178.753 176.600 -0.026 0.000 0.994 708 E CA 1.317 57.700 56.400 -0.029 0.000 0.801 708 E CB -0.029 29.658 29.700 -0.022 0.000 0.743 708 E HN 0.359 nan 8.360 nan 0.000 0.453 709 R N -0.270 120.213 120.500 -0.029 0.000 2.103 709 R HA -0.166 4.173 4.340 -0.001 0.000 0.242 709 R C 1.337 177.617 176.300 -0.032 0.000 1.142 709 R CA 1.620 57.702 56.100 -0.029 0.000 0.960 709 R CB -0.483 29.795 30.300 -0.037 0.000 0.858 709 R HN 0.354 nan 8.270 nan 0.000 0.439 710 G N -1.366 107.413 108.800 -0.034 0.000 2.198 710 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.257 710 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.257 710 G C 0.122 174.989 174.900 -0.055 0.000 1.042 710 G CA 0.358 45.434 45.100 -0.040 0.000 0.791 710 G HN 0.722 nan 8.290 nan 0.000 0.502 711 G N -1.584 107.172 108.800 -0.073 0.000 3.019 711 G HA2 0.402 4.361 3.960 -0.001 0.000 0.152 711 G HA3 0.402 4.361 3.960 -0.001 0.000 0.152 711 G C 1.446 176.237 174.900 -0.182 0.000 1.320 711 G CA 0.644 45.675 45.100 -0.114 0.000 1.013 711 G HN 0.631 nan 8.290 nan 0.000 0.593 712 C N -1.095 118.009 119.300 -0.326 0.000 2.429 712 C HA -0.034 4.425 4.460 -0.001 0.000 0.277 712 C C 2.362 177.005 174.990 -0.578 0.000 1.262 712 C CA 1.128 59.823 59.018 -0.539 0.000 1.733 712 C CB -1.258 25.908 27.740 -0.956 0.000 2.010 712 C HN 0.557 nan 8.230 nan 0.000 0.483 713 Y N 1.777 121.663 120.300 -0.690 0.000 2.181 713 Y HA -0.177 4.372 4.550 -0.001 0.000 0.288 713 Y C 2.815 178.660 175.900 -0.091 0.000 1.146 713 Y CA 1.888 59.844 58.100 -0.240 0.000 1.164 713 Y CB -0.541 37.859 38.460 -0.100 0.000 0.982 713 Y HN 0.156 nan 8.280 nan 0.000 0.515 714 R N -0.395 120.035 120.500 -0.116 0.000 2.081 714 R HA -0.145 4.194 4.340 -0.001 0.000 0.235 714 R C 2.261 178.468 176.300 -0.156 0.000 1.131 714 R CA 1.688 57.696 56.100 -0.153 0.000 0.960 714 R CB -0.353 29.904 30.300 -0.072 0.000 0.856 714 R HN 0.343 nan 8.270 nan 0.000 0.436 715 S N 0.745 116.369 115.700 -0.127 0.000 2.402 715 S HA -0.156 4.313 4.470 -0.001 0.000 0.229 715 S C 1.751 176.313 174.600 -0.065 0.000 1.021 715 S CA 1.318 59.468 58.200 -0.083 0.000 0.974 715 S CB -0.132 63.028 63.200 -0.067 0.000 0.800 715 S HN 0.378 nan 8.310 nan 0.000 0.484 716 M N 1.215 120.777 119.600 -0.063 0.000 2.132 716 M HA -0.088 4.391 4.480 -0.001 0.000 0.263 716 M C 1.903 178.148 176.300 -0.091 0.000 1.065 716 M CA 1.420 56.715 55.300 -0.009 0.000 1.122 716 M CB -0.266 32.415 32.600 0.134 0.000 1.365 716 M HN 0.149 nan 8.290 nan 0.000 0.411 717 V N 0.845 120.626 119.914 -0.222 0.000 2.343 717 V HA -0.270 3.849 4.120 -0.001 0.000 0.247 717 V C 1.831 177.866 176.094 -0.097 0.000 1.051 717 V CA 2.128 64.308 62.300 -0.199 0.000 1.036 717 V CB -0.752 30.896 31.823 -0.293 0.000 0.654 717 V HN 0.541 nan 8.190 nan 0.000 0.451 718 E N -0.260 119.887 120.200 -0.087 0.000 2.435 718 E HA 0.075 4.424 4.350 -0.001 0.000 0.195 718 E C 2.213 178.791 176.600 -0.036 0.000 1.029 718 E CA 0.650 57.019 56.400 -0.052 0.000 0.865 718 E CB -0.152 29.519 29.700 -0.049 0.000 0.833 718 E HN 0.590 nan 8.360 nan 0.000 0.510 719 A N 1.431 124.230 122.820 -0.035 0.000 1.917 719 A HA -0.082 4.237 4.320 -0.001 0.000 0.219 719 A C 1.409 178.983 177.584 -0.018 0.000 1.182 719 A CA 1.975 54.000 52.037 -0.020 0.000 0.633 719 A CB -0.705 18.288 19.000 -0.010 0.000 0.819 719 A HN 0.220 nan 8.150 nan 0.000 0.448 720 L N 0.000 121.211 121.223 -0.020 0.000 2.949 720 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 720 L CA 0.000 54.830 54.840 -0.017 0.000 0.813 720 L CB 0.000 42.050 42.059 -0.015 0.000 0.961 720 L HN 0.000 nan 8.230 nan 0.000 0.502