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_A DATA FIRST_RESID 465 DATA SEQUENCE SPLSGSLAPL NMKGLVKFQD VSFAYPNHPN VQVLQGLTFT LYPGKVTALV DATA SEQUENCE GPNGSGKSTV AALLQNLYQP TGGKVLLDGE PLVQYDHHYL HTQVAAVGQE DATA SEQUENCE PLLFGRSFRE NIAYGLTRTP TMEEITAVAM ESGAHDFISG FPQGYDTEVG DATA SEQUENCE ETGNQLSGGQ RQAVALARAL IRKPRLLILD QATSALDAGN QLRVQRLLYE DATA SEQUENCE SPEWASRTVL LITHQLSLAE RAHHILFLKE GSVCEQGTHL QLMERGGCYR DATA SEQUENCE SMVEA 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 465 S HA 0.000 nan 4.470 nan 0.000 0.327 465 S C 0.000 174.587 174.600 -0.021 0.000 1.055 465 S CA 0.000 58.191 58.200 -0.016 0.000 1.107 465 S CB 0.000 63.193 63.200 -0.012 0.000 0.593 466 P HA 0.078 nan 4.420 nan 0.000 0.217 466 P C 1.070 178.348 177.300 -0.037 0.000 1.150 466 P CA 0.767 63.850 63.100 -0.028 0.000 0.832 466 P CB 0.015 31.699 31.700 -0.027 0.000 0.787 467 L N -1.657 119.540 121.223 -0.043 0.000 2.591 467 L HA 0.102 4.461 4.340 0.032 0.000 0.228 467 L C 1.086 177.919 176.870 -0.063 0.000 1.133 467 L CA -0.086 54.718 54.840 -0.061 0.000 0.880 467 L CB -0.389 41.629 42.059 -0.070 0.000 1.033 467 L HN -0.078 nan 8.230 nan 0.000 0.450 468 S N 0.564 116.240 115.700 -0.041 0.000 2.525 468 S HA 0.253 4.742 4.470 0.032 0.000 0.285 468 S C 1.340 175.925 174.600 -0.024 0.000 1.283 468 S CA 0.528 58.711 58.200 -0.027 0.000 1.072 468 S CB 0.325 63.516 63.200 -0.015 0.000 0.867 468 S HN 0.636 nan 8.310 nan 0.000 0.492 469 G N 3.409 112.203 108.800 -0.011 0.000 2.203 469 G HA2 -0.304 3.675 3.960 0.032 0.000 0.263 469 G HA3 -0.304 3.675 3.960 0.032 0.000 0.263 469 G C 0.791 175.677 174.900 -0.023 0.000 1.012 469 G CA 0.899 46.005 45.100 0.011 0.000 0.749 469 G HN 1.362 nan 8.290 nan 0.000 0.512 470 S N -1.853 113.801 115.700 -0.077 0.000 2.486 470 S HA 0.492 4.981 4.470 0.032 0.000 0.220 470 S C 0.778 175.284 174.600 -0.157 0.000 1.011 470 S CA 0.147 58.287 58.200 -0.099 0.000 0.921 470 S CB 0.485 63.624 63.200 -0.101 0.000 0.785 470 S HN 0.280 nan 8.310 nan 0.000 0.517 471 L N 2.172 123.247 121.223 -0.247 0.000 2.312 471 L HA 0.731 5.090 4.340 0.032 0.000 0.281 471 L C 0.265 176.896 176.870 -0.398 0.000 1.070 471 L CA -0.394 54.218 54.840 -0.379 0.000 0.805 471 L CB 1.005 42.627 42.059 -0.729 0.000 1.174 471 L HN 0.325 nan 8.230 nan 0.000 0.434 472 A N 3.802 126.302 122.820 -0.533 0.000 3.464 472 A HA 0.504 4.843 4.320 0.032 0.000 0.243 472 A C -2.487 174.650 177.584 -0.745 0.000 1.100 472 A CA -0.711 50.662 52.037 -1.107 0.000 0.957 472 A CB -0.436 18.235 19.000 -0.550 0.000 1.340 472 A HN 0.489 nan 8.150 nan 0.000 0.645 473 P HA 0.356 nan 4.420 nan 0.000 0.268 473 P C 1.580 178.904 177.300 0.041 0.000 1.205 473 P CA 0.391 63.422 63.100 -0.116 0.000 0.771 473 P CB 0.708 32.413 31.700 0.008 0.000 0.858 474 L N 2.344 123.595 121.223 0.046 0.000 2.083 474 L HA -0.081 4.278 4.340 0.032 0.000 0.209 474 L C 1.265 178.197 176.870 0.102 0.000 1.083 474 L CA 1.740 56.631 54.840 0.085 0.000 0.752 474 L CB -1.340 40.744 42.059 0.043 0.000 0.899 474 L HN 0.477 nan 8.230 nan 0.000 0.433 475 N N 0.263 119.013 118.700 0.083 0.000 2.399 475 N HA 0.570 5.329 4.740 0.032 0.000 0.295 475 N C -1.267 174.306 175.510 0.105 0.000 1.048 475 N CA -0.231 52.864 53.050 0.075 0.000 0.886 475 N CB 1.649 40.162 38.487 0.043 0.000 1.185 475 N HN 0.382 nan 8.380 nan 0.000 0.487 476 M N 2.778 122.431 119.600 0.088 0.000 2.165 476 M HA 0.176 4.675 4.480 0.032 0.000 0.283 476 M C 0.613 176.935 176.300 0.036 0.000 0.978 476 M CA -0.336 55.018 55.300 0.090 0.000 0.948 476 M CB 1.581 34.247 32.600 0.110 0.000 1.599 476 M HN 0.665 nan 8.290 nan 0.000 0.450 477 K N 2.274 122.696 120.400 0.038 0.000 2.116 477 K HA 0.271 4.610 4.320 0.032 0.000 0.203 477 K C 1.148 177.758 176.600 0.016 0.000 1.052 477 K CA 1.450 57.753 56.287 0.026 0.000 0.952 477 K CB -0.755 31.767 32.500 0.036 0.000 0.729 477 K HN 1.414 nan 8.250 nan 0.000 0.446 478 G N -0.263 108.542 108.800 0.007 0.000 2.171 478 G HA2 -0.075 3.904 3.960 0.032 0.000 0.238 478 G HA3 -0.075 3.904 3.960 0.032 0.000 0.238 478 G C -0.037 174.863 174.900 0.001 0.000 1.039 478 G CA 0.075 45.171 45.100 -0.006 0.000 0.759 478 G HN 0.803 nan 8.290 nan 0.000 0.501 479 L N 1.249 122.470 121.223 -0.003 0.000 2.315 479 L HA 0.658 5.017 4.340 0.032 0.000 0.283 479 L C 0.263 177.105 176.870 -0.047 0.000 1.089 479 L CA -0.579 54.238 54.840 -0.039 0.000 0.833 479 L CB 1.348 43.386 42.059 -0.035 0.000 1.170 479 L HN 0.085 nan 8.230 nan 0.000 0.442 480 V N 5.895 125.776 119.914 -0.056 0.000 2.435 480 V HA 0.500 4.639 4.120 0.032 0.000 0.290 480 V C -0.111 175.956 176.094 -0.044 0.000 1.030 480 V CA -0.779 61.518 62.300 -0.004 0.000 0.881 480 V CB 1.567 33.440 31.823 0.083 0.000 0.983 480 V HN 0.672 nan 8.190 nan 0.000 0.445 481 K N 4.369 124.747 120.400 -0.037 0.000 2.545 481 K HA 0.528 4.867 4.320 0.032 0.000 0.252 481 K C -1.496 175.058 176.600 -0.078 0.000 0.948 481 K CA -0.503 55.732 56.287 -0.088 0.000 0.827 481 K CB 1.862 34.306 32.500 -0.092 0.000 1.128 481 K HN 0.393 nan 8.250 nan 0.000 0.429 482 F N 2.339 121.939 119.950 -0.583 0.000 2.420 482 F HA 0.195 4.742 4.527 0.033 0.000 0.352 482 F C 0.488 176.086 175.800 -0.337 0.000 1.108 482 F CA -0.156 57.511 58.000 -0.555 0.000 1.162 482 F CB 1.187 39.573 39.000 -1.023 0.000 1.118 482 F HN 0.271 nan 8.300 nan 0.000 0.510 483 Q N 2.602 122.330 119.800 -0.119 0.000 2.401 483 Q HA 0.178 4.537 4.340 0.032 0.000 0.260 483 Q C -0.732 175.246 176.000 -0.037 0.000 1.034 483 Q CA -0.618 55.147 55.803 -0.063 0.000 0.737 483 Q CB 1.219 29.917 28.738 -0.066 0.000 1.227 483 Q HN 0.672 nan 8.270 nan 0.000 0.488 484 D N 1.007 121.413 120.400 0.009 0.000 2.689 484 D HA -0.161 4.498 4.640 0.032 0.000 0.237 484 D C -1.104 175.212 176.300 0.026 0.000 1.148 484 D CA 0.438 54.455 54.000 0.029 0.000 0.656 484 D CB -0.563 40.248 40.800 0.017 0.000 1.050 484 D HN 0.246 nan 8.370 nan 0.000 0.426 485 V N 1.155 121.095 119.914 0.043 0.000 2.508 485 V HA 0.399 4.538 4.120 0.032 0.000 0.281 485 V C 0.939 177.090 176.094 0.096 0.000 1.041 485 V CA 0.430 62.750 62.300 0.033 0.000 1.016 485 V CB 1.427 33.259 31.823 0.015 0.000 0.984 485 V HN 0.471 nan 8.190 nan 0.000 0.478 486 S N 5.170 120.920 115.700 0.084 0.000 2.568 486 S HA 0.872 5.361 4.470 0.032 0.000 0.302 486 S C -1.035 173.674 174.600 0.181 0.000 1.082 486 S CA -0.689 57.578 58.200 0.111 0.000 1.009 486 S CB 2.192 65.429 63.200 0.063 0.000 1.069 486 S HN 0.582 nan 8.310 nan 0.000 0.500 487 F N 0.412 120.347 119.950 -0.024 0.000 2.622 487 F HA 0.679 5.224 4.527 0.030 0.000 0.318 487 F C -1.189 174.554 175.800 -0.096 0.000 1.135 487 F CA -0.422 57.529 58.000 -0.082 0.000 1.015 487 F CB 1.351 40.278 39.000 -0.122 0.000 1.275 487 F HN 1.075 nan 8.300 nan 0.000 0.457 488 A N 4.334 126.562 122.820 -0.987 0.000 2.414 488 A HA 0.669 5.008 4.320 0.032 0.000 0.306 488 A C -2.000 174.782 177.584 -1.337 0.000 1.054 488 A CA -0.587 50.955 52.037 -0.826 0.000 0.724 488 A CB 0.705 19.505 19.000 -0.334 0.000 1.267 488 A HN 0.692 nan 8.150 nan 0.000 0.418 489 Y N 2.202 122.037 120.300 -0.775 0.000 2.620 489 Y HA 0.148 4.717 4.550 0.032 0.000 0.330 489 Y C -1.298 174.450 175.900 -0.253 0.000 1.186 489 Y CA -0.521 57.283 58.100 -0.493 0.000 1.467 489 Y CB 0.337 38.707 38.460 -0.150 0.000 1.262 489 Y HN 0.584 nan 8.280 nan 0.000 0.550 490 P HA -0.233 nan 4.420 nan 0.000 0.216 490 P C 0.666 177.993 177.300 0.045 0.000 1.154 490 P CA 1.776 64.905 63.100 0.049 0.000 0.865 490 P CB 0.306 32.109 31.700 0.171 0.000 0.789 491 N N -2.488 116.268 118.700 0.093 0.000 2.461 491 N HA -0.042 4.717 4.740 0.032 0.000 0.188 491 N C -0.114 175.232 175.510 -0.273 0.000 1.134 491 N CA 0.636 53.664 53.050 -0.037 0.000 0.878 491 N CB -0.491 37.999 38.487 0.005 0.000 0.972 491 N HN 0.362 nan 8.380 nan 0.000 0.456 492 H N -1.142 117.941 119.070 0.022 0.000 2.511 492 H HA 0.207 4.782 4.556 0.032 0.000 0.228 492 H C -1.742 173.568 175.328 -0.031 0.000 1.424 492 H CA -1.152 54.897 56.048 0.002 0.000 1.321 492 H CB 1.220 30.987 29.762 0.009 0.000 1.720 492 H HN 0.060 nan 8.280 nan 0.000 0.512 493 P HA -0.048 nan 4.420 nan 0.000 0.233 493 P C 0.300 177.578 177.300 -0.037 0.000 1.167 493 P CA 0.724 63.793 63.100 -0.051 0.000 0.770 493 P CB 0.627 32.294 31.700 -0.054 0.000 0.837 494 N N -0.296 118.404 118.700 0.000 0.000 2.268 494 N HA 0.090 4.849 4.740 0.032 0.000 0.204 494 N C -0.254 175.267 175.510 0.018 0.000 1.124 494 N CA 0.131 53.183 53.050 0.004 0.000 0.838 494 N CB 0.925 39.416 38.487 0.008 0.000 0.994 494 N HN 0.049 nan 8.380 nan 0.000 0.489 495 V N 1.523 121.454 119.914 0.028 0.000 2.326 495 V HA 0.194 4.333 4.120 0.032 0.000 0.281 495 V C 0.095 176.196 176.094 0.011 0.000 1.015 495 V CA -0.823 61.496 62.300 0.031 0.000 0.823 495 V CB 1.729 33.582 31.823 0.050 0.000 1.009 495 V HN -0.001 nan 8.190 nan 0.000 0.436 496 Q N 3.137 122.942 119.800 0.010 0.000 2.297 496 Q HA 0.316 4.675 4.340 0.032 0.000 0.267 496 Q C 0.256 176.283 176.000 0.044 0.000 1.006 496 Q CA 0.253 56.060 55.803 0.006 0.000 0.896 496 Q CB 1.623 30.372 28.738 0.019 0.000 1.186 496 Q HN 0.574 nan 8.270 nan 0.000 0.392 497 V N 4.019 123.971 119.914 0.062 0.000 2.806 497 V HA 0.179 4.318 4.120 0.032 0.000 0.239 497 V C 0.302 176.485 176.094 0.149 0.000 1.113 497 V CA 0.402 62.782 62.300 0.133 0.000 1.137 497 V CB 0.076 32.031 31.823 0.220 0.000 0.865 497 V HN 0.623 nan 8.190 nan 0.000 0.482 498 L N 1.942 123.273 121.223 0.179 0.000 2.346 498 L HA 0.664 5.023 4.340 0.032 0.000 0.274 498 L C -0.863 176.094 176.870 0.146 0.000 1.007 498 L CA -0.302 54.647 54.840 0.182 0.000 0.818 498 L CB 1.720 43.923 42.059 0.240 0.000 1.284 498 L HN 0.370 nan 8.230 nan 0.000 0.424 499 Q N 1.056 120.935 119.800 0.131 0.000 2.352 499 Q HA 0.413 4.772 4.340 0.032 0.000 0.270 499 Q C 0.112 176.175 176.000 0.106 0.000 1.006 499 Q CA -0.644 55.220 55.803 0.102 0.000 0.880 499 Q CB 1.918 30.703 28.738 0.078 0.000 1.392 499 Q HN 0.790 nan 8.270 nan 0.000 0.401 500 G N 1.846 110.701 108.800 0.091 0.000 2.390 500 G HA2 -0.265 3.714 3.960 0.032 0.000 0.299 500 G HA3 -0.265 3.714 3.960 0.032 0.000 0.299 500 G C -0.522 174.450 174.900 0.119 0.000 1.002 500 G CA 0.585 45.738 45.100 0.089 0.000 0.979 500 G HN 0.528 nan 8.290 nan 0.000 0.513 501 L N 1.241 122.555 121.223 0.152 0.000 2.261 501 L HA 0.725 5.084 4.340 0.032 0.000 0.289 501 L C 0.143 177.131 176.870 0.198 0.000 1.059 501 L CA -0.104 54.869 54.840 0.221 0.000 0.816 501 L CB 1.322 43.566 42.059 0.308 0.000 1.191 501 L HN 0.088 nan 8.230 nan 0.000 0.431 502 T N 6.805 121.474 114.554 0.192 0.000 2.937 502 T HA 0.718 5.088 4.350 0.032 0.000 0.297 502 T C -1.003 173.815 174.700 0.197 0.000 0.991 502 T CA -0.187 61.975 62.100 0.103 0.000 0.990 502 T CB 0.684 69.604 68.868 0.086 0.000 0.991 502 T HN 0.453 nan 8.240 nan 0.000 0.440 503 F N -0.750 119.258 119.950 0.097 0.000 2.741 503 F HA 0.778 5.317 4.527 0.020 0.000 0.311 503 F C -1.102 174.705 175.800 0.011 0.000 1.149 503 F CA -1.067 56.959 58.000 0.045 0.000 0.930 503 F CB 1.066 40.065 39.000 -0.001 0.000 1.312 503 F HN 0.295 nan 8.300 nan 0.000 0.450 504 T N 2.843 117.523 114.554 0.210 0.000 2.824 504 T HA 0.619 4.988 4.350 0.032 0.000 0.282 504 T C -0.836 173.870 174.700 0.010 0.000 0.993 504 T CA -0.593 61.479 62.100 -0.047 0.000 0.967 504 T CB 1.493 70.152 68.868 -0.348 0.000 0.960 504 T HN 0.616 nan 8.240 nan 0.000 0.441 505 L N 3.745 124.964 121.223 -0.007 0.000 2.265 505 L HA 0.489 4.848 4.340 0.032 0.000 0.289 505 L C -0.889 175.924 176.870 -0.095 0.000 1.033 505 L CA -0.942 53.917 54.840 0.033 0.000 0.814 505 L CB 0.384 42.510 42.059 0.111 0.000 1.203 505 L HN 0.631 nan 8.230 nan 0.000 0.423 506 Y N 3.985 124.311 120.300 0.043 0.000 2.323 506 Y HA 0.334 4.898 4.550 0.022 0.000 0.331 506 Y C -1.816 174.099 175.900 0.025 0.000 1.092 506 Y CA -2.297 55.815 58.100 0.020 0.000 1.150 506 Y CB 1.041 39.493 38.460 -0.013 0.000 1.200 506 Y HN 0.408 nan 8.280 nan 0.000 0.472 507 P HA 0.081 nan 4.420 nan 0.000 0.269 507 P C 0.683 178.039 177.300 0.094 0.000 1.209 507 P CA 0.844 64.012 63.100 0.112 0.000 0.776 507 P CB 0.984 32.731 31.700 0.077 0.000 0.876 508 G N 1.146 109.989 108.800 0.071 0.000 2.176 508 G HA2 -0.210 3.769 3.960 0.032 0.000 0.253 508 G HA3 -0.210 3.769 3.960 0.032 0.000 0.253 508 G C -0.005 174.872 174.900 -0.038 0.000 0.979 508 G CA -0.005 45.107 45.100 0.019 0.000 0.641 508 G HN 0.595 nan 8.290 nan 0.000 0.530 509 K N 0.044 120.476 120.400 0.053 0.000 2.259 509 K HA 0.632 4.971 4.320 0.032 0.000 0.252 509 K C -0.389 176.345 176.600 0.224 0.000 0.936 509 K CA -0.886 55.486 56.287 0.141 0.000 0.810 509 K CB 2.998 35.597 32.500 0.164 0.000 1.143 509 K HN 0.010 nan 8.250 nan 0.000 0.427 510 V N 2.607 122.747 119.914 0.378 0.000 2.385 510 V HA 0.145 4.284 4.120 0.032 0.000 0.269 510 V C -0.147 176.046 176.094 0.166 0.000 1.043 510 V CA -0.353 62.010 62.300 0.105 0.000 0.906 510 V CB 1.048 32.760 31.823 -0.185 0.000 0.995 510 V HN 0.734 nan 8.190 nan 0.000 0.467 511 T N 4.990 119.606 114.554 0.103 0.000 2.767 511 T HA 0.630 4.999 4.350 0.032 0.000 0.284 511 T C 0.253 174.952 174.700 -0.003 0.000 0.973 511 T CA -0.209 61.949 62.100 0.096 0.000 0.996 511 T CB 1.427 70.356 68.868 0.100 0.000 0.927 511 T HN 0.845 nan 8.240 nan 0.000 0.456 512 A N 3.240 126.049 122.820 -0.018 0.000 2.309 512 A HA 0.706 5.045 4.320 0.032 0.000 0.298 512 A C -0.567 176.941 177.584 -0.127 0.000 1.165 512 A CA -0.608 51.392 52.037 -0.062 0.000 0.821 512 A CB 0.333 19.318 19.000 -0.025 0.000 1.102 512 A HN 0.679 nan 8.150 nan 0.000 0.500 513 L N 4.363 125.486 121.223 -0.167 0.000 2.319 513 L HA 0.667 5.026 4.340 0.032 0.000 0.281 513 L C -0.328 176.400 176.870 -0.237 0.000 1.005 513 L CA -0.360 54.339 54.840 -0.234 0.000 0.828 513 L CB 1.373 43.262 42.059 -0.283 0.000 1.227 513 L HN 0.779 nan 8.230 nan 0.000 0.415 514 V N 2.135 121.892 119.914 -0.260 0.000 3.001 514 V HA 1.143 5.282 4.120 0.032 0.000 0.314 514 V C -0.117 175.621 176.094 -0.594 0.000 1.099 514 V CA 0.071 62.177 62.300 -0.324 0.000 0.989 514 V CB 1.332 33.081 31.823 -0.124 0.000 1.040 514 V HN 1.160 nan 8.190 nan 0.000 0.434 515 G N 1.552 109.990 108.800 -0.603 0.000 2.339 515 G HA2 0.492 4.471 3.960 0.032 0.000 0.302 515 G HA3 0.492 4.471 3.960 0.032 0.000 0.302 515 G C -3.620 171.152 174.900 -0.213 0.000 1.425 515 G CA -0.362 44.289 45.100 -0.749 0.000 0.899 515 G HN 0.778 nan 8.290 nan 0.000 0.619 516 P HA 0.196 nan 4.420 nan 0.000 0.272 516 P C 0.123 177.475 177.300 0.086 0.000 1.240 516 P CA -0.399 62.736 63.100 0.058 0.000 0.791 516 P CB 0.324 32.065 31.700 0.069 0.000 0.978 517 N N 0.175 118.919 118.700 0.073 0.000 2.357 517 N HA 0.230 4.989 4.740 0.032 0.000 0.257 517 N C 1.282 176.819 175.510 0.045 0.000 1.250 517 N CA 1.275 54.359 53.050 0.057 0.000 0.862 517 N CB -0.366 38.116 38.487 -0.008 0.000 1.066 517 N HN 0.778 nan 8.380 nan 0.000 0.468 518 G N 0.600 109.430 108.800 0.050 0.000 2.162 518 G HA2 -0.369 3.610 3.960 0.032 0.000 0.260 518 G HA3 -0.369 3.610 3.960 0.032 0.000 0.260 518 G C 1.029 175.959 174.900 0.051 0.000 0.976 518 G CA 0.671 45.799 45.100 0.046 0.000 0.655 518 G HN 0.694 nan 8.290 nan 0.000 0.533 519 S N -0.880 114.843 115.700 0.038 0.000 2.453 519 S HA 0.370 4.859 4.470 0.032 0.000 0.231 519 S C 2.079 176.703 174.600 0.040 0.000 1.005 519 S CA 1.547 59.764 58.200 0.028 0.000 0.949 519 S CB 0.127 63.315 63.200 -0.020 0.000 0.774 519 S HN 2.357 nan 8.310 nan 0.000 0.510 520 G N 0.731 109.558 108.800 0.044 0.000 2.155 520 G HA2 -0.144 3.835 3.960 0.032 0.000 0.130 520 G HA3 -0.144 3.835 3.960 0.032 0.000 0.130 520 G C 0.594 175.514 174.900 0.033 0.000 1.027 520 G CA 0.091 45.235 45.100 0.072 0.000 0.705 520 G HN 0.439 nan 8.290 nan 0.000 0.496 521 K N 0.578 120.969 120.400 -0.015 0.000 2.025 521 K HA 0.026 4.366 4.320 0.032 0.000 0.207 521 K C 2.508 179.092 176.600 -0.027 0.000 1.049 521 K CA 1.610 57.856 56.287 -0.067 0.000 0.933 521 K CB -0.198 32.225 32.500 -0.129 0.000 0.714 521 K HN 0.243 nan 8.250 nan 0.000 0.438 522 S N 0.595 116.305 115.700 0.016 0.000 2.423 522 S HA -0.085 4.404 4.470 0.032 0.000 0.231 522 S C 1.920 176.577 174.600 0.096 0.000 1.014 522 S CA 1.362 59.593 58.200 0.051 0.000 0.965 522 S CB -0.232 63.009 63.200 0.068 0.000 0.785 522 S HN 0.330 nan 8.310 nan 0.000 0.495 523 T N 2.078 116.701 114.554 0.115 0.000 2.746 523 T HA -0.051 4.318 4.350 0.032 0.000 0.267 523 T C 1.949 176.661 174.700 0.019 0.000 1.039 523 T CA 1.095 63.253 62.100 0.097 0.000 1.142 523 T CB -0.403 68.540 68.868 0.126 0.000 0.866 523 T HN 0.195 nan 8.240 nan 0.000 0.444 524 V N 1.842 121.783 119.914 0.046 0.000 2.287 524 V HA -0.205 3.934 4.120 0.032 0.000 0.248 524 V C 2.916 179.066 176.094 0.093 0.000 1.053 524 V CA 1.751 64.097 62.300 0.077 0.000 1.027 524 V CB -1.265 30.527 31.823 -0.051 0.000 0.646 524 V HN 0.539 nan 8.190 nan 0.000 0.447 525 A N -0.033 122.815 122.820 0.046 0.000 1.908 525 A HA -0.187 4.152 4.320 0.032 0.000 0.218 525 A C 2.427 180.066 177.584 0.092 0.000 1.181 525 A CA 2.348 54.419 52.037 0.056 0.000 0.627 525 A CB -0.814 18.206 19.000 0.033 0.000 0.818 525 A HN 0.599 nan 8.150 nan 0.000 0.445 526 A N -0.797 122.090 122.820 0.112 0.000 1.877 526 A HA 0.007 4.346 4.320 0.032 0.000 0.216 526 A C 2.028 179.678 177.584 0.111 0.000 1.186 526 A CA 1.667 53.796 52.037 0.153 0.000 0.620 526 A CB -0.560 18.621 19.000 0.301 0.000 0.822 526 A HN 0.406 nan 8.150 nan 0.000 0.443 527 L N -0.436 120.821 121.223 0.057 0.000 2.083 527 L HA -0.100 4.259 4.340 0.032 0.000 0.209 527 L C 2.369 179.304 176.870 0.107 0.000 1.083 527 L CA 1.224 56.077 54.840 0.022 0.000 0.752 527 L CB -0.560 41.482 42.059 -0.028 0.000 0.899 527 L HN 0.357 nan 8.230 nan 0.000 0.433 528 L N -1.219 120.125 121.223 0.202 0.000 2.275 528 L HA -0.210 4.149 4.340 0.032 0.000 0.215 528 L C 1.888 178.807 176.870 0.081 0.000 1.119 528 L CA 0.945 55.894 54.840 0.183 0.000 0.790 528 L CB -0.261 41.907 42.059 0.181 0.000 0.919 528 L HN 0.398 nan 8.230 nan 0.000 0.443 529 Q N -0.871 118.968 119.800 0.066 0.000 2.280 529 Q HA 0.019 4.378 4.340 0.032 0.000 0.201 529 Q C 0.201 176.222 176.000 0.036 0.000 0.890 529 Q CA -0.135 55.694 55.803 0.044 0.000 0.947 529 Q CB 0.194 28.965 28.738 0.056 0.000 1.081 529 Q HN 0.302 nan 8.270 nan 0.000 0.502 530 N N 0.031 118.749 118.700 0.030 0.000 2.708 530 N HA -0.191 4.568 4.740 0.032 0.000 0.249 530 N C -0.041 175.471 175.510 0.002 0.000 1.097 530 N CA 0.240 53.304 53.050 0.023 0.000 0.710 530 N CB -0.827 37.685 38.487 0.042 0.000 1.032 530 N HN 0.193 nan 8.380 nan 0.000 0.551 531 L N -1.198 120.002 121.223 -0.037 0.000 2.217 531 L HA 0.160 4.519 4.340 0.032 0.000 0.211 531 L C 0.363 176.940 176.870 -0.489 0.000 1.107 531 L CA 1.482 56.196 54.840 -0.210 0.000 0.783 531 L CB -0.507 41.437 42.059 -0.192 0.000 0.919 531 L HN 0.322 nan 8.230 nan 0.000 0.442 532 Y N -2.485 117.819 120.300 0.007 0.000 2.609 532 Y HA 0.588 5.157 4.550 0.032 0.000 0.342 532 Y C -0.012 175.863 175.900 -0.041 0.000 1.058 532 Y CA -1.419 56.690 58.100 0.014 0.000 1.055 532 Y CB 1.175 39.602 38.460 -0.057 0.000 1.292 532 Y HN -0.192 nan 8.280 nan 0.000 0.476 533 Q N 2.641 122.575 119.800 0.223 0.000 2.266 533 Q HA 0.471 4.830 4.340 0.032 0.000 0.261 533 Q C -2.690 173.406 176.000 0.159 0.000 0.985 533 Q CA -2.335 53.534 55.803 0.109 0.000 0.873 533 Q CB 1.081 29.875 28.738 0.093 0.000 1.306 533 Q HN 0.230 nan 8.270 nan 0.000 0.447 534 P HA -0.056 nan 4.420 nan 0.000 0.268 534 P C 0.204 177.586 177.300 0.137 0.000 1.205 534 P CA 0.103 63.260 63.100 0.095 0.000 0.771 534 P CB 0.887 32.543 31.700 -0.074 0.000 0.858 535 T N -0.036 114.621 114.554 0.171 0.000 2.985 535 T HA 0.183 4.552 4.350 0.032 0.000 0.266 535 T C 0.966 175.685 174.700 0.032 0.000 1.076 535 T CA 0.700 62.838 62.100 0.064 0.000 1.135 535 T CB -0.363 68.496 68.868 -0.015 0.000 0.890 535 T HN 0.596 nan 8.240 nan 0.000 0.480 536 G N -1.304 107.517 108.800 0.035 0.000 2.690 536 G HA2 0.600 4.579 3.960 0.032 0.000 0.291 536 G HA3 0.600 4.579 3.960 0.032 0.000 0.291 536 G C -0.012 174.885 174.900 -0.005 0.000 1.403 536 G CA -0.170 44.937 45.100 0.012 0.000 0.864 536 G HN 0.924 nan 8.290 nan 0.000 0.480 537 G N -0.285 108.503 108.800 -0.020 0.000 2.741 537 G HA2 -0.015 3.964 3.960 0.032 0.000 0.222 537 G HA3 -0.015 3.964 3.960 0.032 0.000 0.222 537 G C -0.546 174.302 174.900 -0.086 0.000 1.364 537 G CA -0.001 45.072 45.100 -0.045 0.000 0.866 537 G HN 0.839 nan 8.290 nan 0.000 0.555 538 K N -1.022 119.299 120.400 -0.131 0.000 2.422 538 K HA 0.617 4.956 4.320 0.032 0.000 0.251 538 K C -0.904 175.515 176.600 -0.302 0.000 0.933 538 K CA -0.904 55.284 56.287 -0.164 0.000 0.798 538 K CB 2.994 35.431 32.500 -0.106 0.000 1.238 538 K HN 0.442 nan 8.250 nan 0.000 0.428 539 V N 4.529 124.237 119.914 -0.343 0.000 2.334 539 V HA 0.341 4.480 4.120 0.032 0.000 0.281 539 V C -0.429 175.548 176.094 -0.194 0.000 1.016 539 V CA -0.754 61.266 62.300 -0.466 0.000 0.832 539 V CB 0.675 32.131 31.823 -0.612 0.000 0.999 539 V HN 0.560 nan 8.190 nan 0.000 0.439 540 L N 5.517 126.664 121.223 -0.126 0.000 2.325 540 L HA 0.641 5.000 4.340 0.032 0.000 0.278 540 L C -0.718 176.154 176.870 0.004 0.000 1.023 540 L CA -0.796 54.026 54.840 -0.028 0.000 0.811 540 L CB 1.908 43.951 42.059 -0.028 0.000 1.249 540 L HN 0.433 nan 8.230 nan 0.000 0.431 541 L N 2.851 124.113 121.223 0.064 0.000 2.343 541 L HA 0.443 4.802 4.340 0.032 0.000 0.278 541 L C -0.538 176.398 176.870 0.111 0.000 0.996 541 L CA 0.075 54.925 54.840 0.017 0.000 0.831 541 L CB 0.924 42.879 42.059 -0.174 0.000 1.232 541 L HN 0.519 nan 8.230 nan 0.000 0.413 542 D N 4.698 125.135 120.400 0.062 0.000 2.692 542 D HA -0.192 4.467 4.640 0.032 0.000 0.233 542 D C 1.199 177.552 176.300 0.087 0.000 1.172 542 D CA 1.699 55.747 54.000 0.080 0.000 0.636 542 D CB -1.030 39.839 40.800 0.115 0.000 1.028 542 D HN 1.228 nan 8.370 nan 0.000 0.419 543 G N -1.233 107.601 108.800 0.057 0.000 2.179 543 G HA2 -0.317 3.662 3.960 0.032 0.000 0.260 543 G HA3 -0.317 3.662 3.960 0.032 0.000 0.260 543 G C 0.005 174.929 174.900 0.040 0.000 0.977 543 G CA 0.430 45.551 45.100 0.035 0.000 0.641 543 G HN 0.401 nan 8.290 nan 0.000 0.533 544 E N 0.788 121.045 120.200 0.094 0.000 2.183 544 E HA 0.473 4.842 4.350 0.032 0.000 0.271 544 E C -2.628 174.042 176.600 0.116 0.000 0.919 544 E CA -2.250 54.188 56.400 0.063 0.000 0.781 544 E CB 1.724 31.412 29.700 -0.020 0.000 1.140 544 E HN 0.056 nan 8.360 nan 0.000 0.402 545 P HA -0.043 nan 4.420 nan 0.000 0.264 545 P C 0.931 178.311 177.300 0.134 0.000 1.183 545 P CA -0.116 63.008 63.100 0.040 0.000 0.763 545 P CB 0.532 32.229 31.700 -0.006 0.000 0.807 546 L N 5.642 126.940 121.223 0.125 0.000 2.127 546 L HA -0.147 4.212 4.340 0.032 0.000 0.211 546 L C 2.126 179.127 176.870 0.218 0.000 1.089 546 L CA 1.654 56.616 54.840 0.203 0.000 0.757 546 L CB -0.890 41.197 42.059 0.048 0.000 0.899 546 L HN 0.206 nan 8.230 nan 0.000 0.434 547 V N -0.764 119.212 119.914 0.103 0.000 2.720 547 V HA -0.288 3.851 4.120 0.032 0.000 0.256 547 V C 2.090 178.218 176.094 0.056 0.000 1.082 547 V CA 1.708 64.051 62.300 0.071 0.000 1.101 547 V CB -0.324 31.518 31.823 0.031 0.000 0.693 547 V HN 0.667 nan 8.190 nan 0.000 0.479 548 Q N -1.348 118.466 119.800 0.024 0.000 2.444 548 Q HA 0.059 4.418 4.340 0.032 0.000 0.206 548 Q C -0.432 175.458 176.000 -0.183 0.000 0.948 548 Q CA 0.083 55.827 55.803 -0.098 0.000 0.946 548 Q CB 0.204 28.834 28.738 -0.181 0.000 1.027 548 Q HN 0.692 nan 8.270 nan 0.000 0.513 549 Y N 0.769 121.076 120.300 0.011 0.000 2.310 549 Y HA 0.086 4.655 4.550 0.032 0.000 0.326 549 Y C 0.290 176.223 175.900 0.056 0.000 1.151 549 Y CA -1.326 56.795 58.100 0.036 0.000 1.195 549 Y CB 0.747 39.282 38.460 0.125 0.000 1.210 549 Y HN -0.026 nan 8.280 nan 0.000 0.483 550 D N 1.729 122.243 120.400 0.190 0.000 2.472 550 D HA -0.118 4.541 4.640 0.032 0.000 0.237 550 D C 1.338 177.758 176.300 0.200 0.000 1.141 550 D CA 0.630 54.732 54.000 0.170 0.000 0.875 550 D CB 0.559 41.445 40.800 0.144 0.000 1.192 550 D HN 0.716 nan 8.370 nan 0.000 0.450 551 H N 2.755 121.841 119.070 0.027 0.000 2.289 551 H HA -0.248 4.327 4.556 0.031 0.000 0.296 551 H C 1.483 176.655 175.328 -0.260 0.000 1.091 551 H CA 2.201 58.179 56.048 -0.116 0.000 1.274 551 H CB 0.072 29.781 29.762 -0.088 0.000 1.364 551 H HN 0.754 nan 8.280 nan 0.000 0.490 552 H N -0.440 118.535 119.070 -0.158 0.000 2.389 552 H HA -0.168 4.408 4.556 0.032 0.000 0.299 552 H C 2.185 177.496 175.328 -0.028 0.000 1.081 552 H CA 1.868 57.840 56.048 -0.127 0.000 1.345 552 H CB -0.573 29.216 29.762 0.046 0.000 1.393 552 H HN 0.403 nan 8.280 nan 0.000 0.520 553 Y N 0.580 120.798 120.300 -0.136 0.000 2.128 553 Y HA -0.212 4.356 4.550 0.031 0.000 0.284 553 Y C 2.198 177.999 175.900 -0.166 0.000 1.154 553 Y CA 1.862 59.887 58.100 -0.126 0.000 1.149 553 Y CB -0.503 37.974 38.460 0.029 0.000 0.976 553 Y HN 0.243 nan 8.280 nan 0.000 0.505 554 L N -0.738 120.395 121.223 -0.150 0.000 2.079 554 L HA -0.309 4.050 4.340 0.032 0.000 0.210 554 L C 2.418 179.152 176.870 -0.227 0.000 1.081 554 L CA 1.845 56.545 54.840 -0.234 0.000 0.752 554 L CB -0.798 41.187 42.059 -0.122 0.000 0.896 554 L HN 0.414 nan 8.230 nan 0.000 0.433 555 H N -0.910 117.981 119.070 -0.298 0.000 2.353 555 H HA -0.188 4.386 4.556 0.031 0.000 0.298 555 H C 2.399 177.541 175.328 -0.309 0.000 1.103 555 H CA 1.742 57.614 56.048 -0.293 0.000 1.293 555 H CB 0.052 29.626 29.762 -0.313 0.000 1.372 555 H HN 0.485 nan 8.280 nan 0.000 0.501 556 T N -1.402 112.969 114.554 -0.304 0.000 2.904 556 T HA -0.090 4.279 4.350 0.032 0.000 0.267 556 T C 1.789 176.316 174.700 -0.289 0.000 1.059 556 T CA 0.688 62.604 62.100 -0.307 0.000 1.137 556 T CB 0.152 68.802 68.868 -0.364 0.000 0.879 556 T HN 0.223 nan 8.240 nan 0.000 0.467 557 Q N 0.520 120.085 119.800 -0.392 0.000 2.376 557 Q HA 0.311 4.670 4.340 0.032 0.000 0.206 557 Q C 0.303 176.184 176.000 -0.199 0.000 0.921 557 Q CA 0.321 55.916 55.803 -0.348 0.000 0.911 557 Q CB 0.524 28.938 28.738 -0.540 0.000 1.032 557 Q HN 0.448 nan 8.270 nan 0.000 0.510 558 V N 0.996 120.815 119.914 -0.158 0.000 2.444 558 V HA 0.714 4.853 4.120 0.032 0.000 0.294 558 V C -0.670 175.406 176.094 -0.031 0.000 1.022 558 V CA -0.958 61.298 62.300 -0.073 0.000 0.850 558 V CB 1.489 33.272 31.823 -0.066 0.000 0.992 558 V HN 0.087 nan 8.190 nan 0.000 0.426 559 A N 3.924 126.748 122.820 0.005 0.000 2.343 559 A HA 0.971 5.310 4.320 0.032 0.000 0.316 559 A C -0.194 177.406 177.584 0.027 0.000 1.104 559 A CA -0.332 51.717 52.037 0.019 0.000 0.768 559 A CB 1.548 20.574 19.000 0.044 0.000 1.213 559 A HN 1.337 nan 8.150 nan 0.000 0.456 560 A N 1.758 124.590 122.820 0.020 0.000 2.365 560 A HA 0.751 5.090 4.320 0.032 0.000 0.318 560 A C -0.877 176.717 177.584 0.018 0.000 1.091 560 A CA -0.500 51.548 52.037 0.018 0.000 0.763 560 A CB 1.351 20.365 19.000 0.025 0.000 1.248 560 A HN 1.257 nan 8.150 nan 0.000 0.442 561 V N 1.901 121.821 119.914 0.010 0.000 2.487 561 V HA 0.757 4.896 4.120 0.032 0.000 0.298 561 V C 0.731 176.831 176.094 0.010 0.000 1.028 561 V CA 0.276 62.584 62.300 0.013 0.000 0.860 561 V CB 1.200 33.028 31.823 0.008 0.000 0.991 561 V HN 1.255 nan 8.190 nan 0.000 0.427 562 G N 2.692 111.503 108.800 0.018 0.000 3.356 562 G HA2 0.418 4.397 3.960 0.032 0.000 0.178 562 G HA3 0.418 4.397 3.960 0.032 0.000 0.178 562 G C -0.251 174.660 174.900 0.020 0.000 1.175 562 G CA -0.226 44.885 45.100 0.018 0.000 0.840 562 G HN 0.538 nan 8.290 nan 0.000 0.658 563 Q N 0.633 120.446 119.800 0.022 0.000 2.155 563 Q HA 0.417 4.777 4.340 0.032 0.000 0.273 563 Q C 0.379 176.392 176.000 0.021 0.000 0.857 563 Q CA -0.002 55.813 55.803 0.021 0.000 1.116 563 Q CB 0.991 29.740 28.738 0.018 0.000 1.209 563 Q HN 0.612 nan 8.270 nan 0.000 0.460 564 E N 1.613 121.827 120.200 0.024 0.000 2.374 564 E HA 0.315 4.684 4.350 0.032 0.000 0.260 564 E C -2.353 174.257 176.600 0.018 0.000 1.101 564 E CA -1.573 54.840 56.400 0.021 0.000 0.907 564 E CB -0.542 29.172 29.700 0.023 0.000 1.014 564 E HN 0.017 nan 8.360 nan 0.000 0.427 565 P HA 0.190 nan 4.420 nan 0.000 0.270 565 P C -0.183 177.116 177.300 -0.002 0.000 1.223 565 P CA -0.423 62.678 63.100 0.002 0.000 0.785 565 P CB 0.353 32.048 31.700 -0.009 0.000 0.923 566 L N 0.537 121.756 121.223 -0.007 0.000 2.479 566 L HA 0.211 4.570 4.340 0.032 0.000 0.248 566 L C 0.614 177.441 176.870 -0.072 0.000 1.205 566 L CA -0.728 54.097 54.840 -0.025 0.000 0.817 566 L CB -0.082 41.967 42.059 -0.018 0.000 1.162 566 L HN 0.192 nan 8.230 nan 0.000 0.486 567 L N 1.892 123.045 121.223 -0.116 0.000 2.385 567 L HA 0.219 4.578 4.340 0.032 0.000 0.285 567 L C 0.480 177.245 176.870 -0.175 0.000 1.125 567 L CA -0.175 54.563 54.840 -0.171 0.000 0.890 567 L CB -0.611 41.279 42.059 -0.280 0.000 1.251 567 L HN 0.462 nan 8.230 nan 0.000 0.445 568 F N 1.090 120.957 119.950 -0.138 0.000 2.563 568 F HA 0.434 4.980 4.527 0.032 0.000 0.363 568 F C 1.471 177.189 175.800 -0.136 0.000 1.123 568 F CA -0.161 57.759 58.000 -0.134 0.000 1.307 568 F CB 0.389 39.332 39.000 -0.095 0.000 1.115 568 F HN 0.797 nan 8.300 nan 0.000 0.592 569 G N 1.083 109.800 108.800 -0.139 0.000 2.176 569 G HA2 -0.186 3.793 3.960 0.032 0.000 0.253 569 G HA3 -0.186 3.793 3.960 0.032 0.000 0.253 569 G C 0.205 175.030 174.900 -0.124 0.000 0.979 569 G CA 0.360 45.391 45.100 -0.116 0.000 0.641 569 G HN 1.087 nan 8.290 nan 0.000 0.530 570 R N 0.431 120.833 120.500 -0.163 0.000 2.832 570 R HA 0.659 5.018 4.340 0.032 0.000 0.271 570 R C 0.793 176.981 176.300 -0.185 0.000 0.996 570 R CA -0.007 56.003 56.100 -0.150 0.000 0.977 570 R CB 1.482 31.674 30.300 -0.180 0.000 1.168 570 R HN 0.427 nan 8.270 nan 0.000 0.482 571 S N 0.202 115.837 115.700 -0.108 0.000 2.608 571 S HA 0.101 4.590 4.470 0.032 0.000 0.261 571 S C 0.935 175.474 174.600 -0.101 0.000 1.314 571 S CA -0.401 57.747 58.200 -0.087 0.000 0.992 571 S CB 0.284 63.515 63.200 0.052 0.000 0.935 571 S HN 0.485 nan 8.310 nan 0.000 0.564 572 F N 0.494 120.486 119.950 0.070 0.000 2.134 572 F HA 0.049 4.595 4.527 0.031 0.000 0.299 572 F C 2.838 178.752 175.800 0.190 0.000 1.097 572 F CA 1.630 59.694 58.000 0.107 0.000 1.264 572 F CB -0.481 38.544 39.000 0.041 0.000 1.001 572 F HN 0.606 nan 8.300 nan 0.000 0.479 573 R N 0.688 121.436 120.500 0.413 0.000 2.083 573 R HA -0.204 4.155 4.340 0.032 0.000 0.237 573 R C 2.107 178.522 176.300 0.191 0.000 1.137 573 R CA 2.061 58.338 56.100 0.295 0.000 0.951 573 R CB -0.336 30.093 30.300 0.214 0.000 0.851 573 R HN 0.328 nan 8.270 nan 0.000 0.434 574 E N -0.180 120.108 120.200 0.147 0.000 2.085 574 E HA -0.184 4.185 4.350 0.032 0.000 0.194 574 E C 1.890 178.577 176.600 0.146 0.000 0.994 574 E CA 1.075 57.556 56.400 0.136 0.000 0.801 574 E CB -0.126 29.618 29.700 0.074 0.000 0.743 574 E HN 0.424 nan 8.360 nan 0.000 0.453 575 N N 0.567 119.320 118.700 0.088 0.000 2.166 575 N HA -0.136 4.623 4.740 0.032 0.000 0.186 575 N C 1.941 177.544 175.510 0.155 0.000 1.019 575 N CA 0.973 54.070 53.050 0.078 0.000 0.856 575 N CB -0.018 38.490 38.487 0.034 0.000 0.993 575 N HN 0.181 nan 8.380 nan 0.000 0.426 576 I N 0.781 121.465 120.570 0.189 0.000 2.286 576 I HA -0.130 4.059 4.170 0.032 0.000 0.245 576 I C 2.053 178.256 176.117 0.144 0.000 1.104 576 I CA 0.629 62.034 61.300 0.176 0.000 1.397 576 I CB -0.100 38.019 38.000 0.198 0.000 1.072 576 I HN 0.022 nan 8.210 nan 0.000 0.417 577 A N -0.702 122.205 122.820 0.144 0.000 2.251 577 A HA -0.034 4.305 4.320 0.032 0.000 0.209 577 A C 0.643 178.298 177.584 0.120 0.000 1.187 577 A CA -0.129 51.973 52.037 0.108 0.000 0.823 577 A CB -0.491 18.560 19.000 0.085 0.000 0.846 577 A HN 0.335 nan 8.150 nan 0.000 0.486 578 Y N 0.738 121.056 120.300 0.031 0.000 2.544 578 Y HA 0.335 4.904 4.550 0.031 0.000 0.330 578 Y C 1.458 177.363 175.900 0.009 0.000 1.136 578 Y CA 0.949 59.060 58.100 0.018 0.000 1.417 578 Y CB 0.283 38.749 38.460 0.011 0.000 1.229 578 Y HN 0.440 nan 8.280 nan 0.000 0.532 579 G N 3.779 112.269 108.800 -0.517 0.000 2.176 579 G HA2 -0.256 3.723 3.960 0.032 0.000 0.232 579 G HA3 -0.256 3.723 3.960 0.032 0.000 0.232 579 G C -0.468 174.344 174.900 -0.148 0.000 0.986 579 G CA -0.111 44.780 45.100 -0.348 0.000 0.643 579 G HN 0.539 nan 8.290 nan 0.000 0.522 580 L N 1.267 122.428 121.223 -0.103 0.000 2.452 580 L HA 0.492 4.851 4.340 0.032 0.000 0.267 580 L C 2.023 178.873 176.870 -0.034 0.000 1.188 580 L CA 1.359 56.171 54.840 -0.046 0.000 0.821 580 L CB 0.730 42.775 42.059 -0.024 0.000 1.102 580 L HN 0.165 nan 8.230 nan 0.000 0.470 581 T N 0.497 115.048 114.554 -0.004 0.000 2.942 581 T HA 0.018 4.387 4.350 0.032 0.000 0.265 581 T C 0.771 175.469 174.700 -0.002 0.000 1.062 581 T CA 0.643 62.750 62.100 0.011 0.000 1.139 581 T CB -0.147 68.744 68.868 0.038 0.000 0.883 581 T HN 0.572 nan 8.240 nan 0.000 0.468 582 R N 0.962 121.458 120.500 -0.006 0.000 2.674 582 R HA 0.529 4.888 4.340 0.032 0.000 0.266 582 R C -1.180 175.116 176.300 -0.008 0.000 1.016 582 R CA -0.557 55.539 56.100 -0.007 0.000 1.062 582 R CB 0.495 30.790 30.300 -0.009 0.000 1.142 582 R HN -0.194 nan 8.270 nan 0.000 0.517 583 T N 3.437 117.987 114.554 -0.005 0.000 2.781 583 T HA 0.291 4.660 4.350 0.032 0.000 0.305 583 T C -2.244 172.452 174.700 -0.007 0.000 1.001 583 T CA -1.212 60.887 62.100 -0.002 0.000 0.950 583 T CB 1.091 69.960 68.868 0.002 0.000 0.955 583 T HN 0.474 nan 8.240 nan 0.000 0.471 584 P HA 0.206 nan 4.420 nan 0.000 0.272 584 P C 0.414 177.698 177.300 -0.027 0.000 1.223 584 P CA -0.483 62.607 63.100 -0.018 0.000 0.784 584 P CB 0.275 31.966 31.700 -0.016 0.000 0.923 585 T N -1.007 113.526 114.554 -0.036 0.000 2.788 585 T HA 0.130 4.499 4.350 0.032 0.000 0.287 585 T C 1.391 176.046 174.700 -0.076 0.000 1.007 585 T CA -0.605 61.468 62.100 -0.045 0.000 1.005 585 T CB 0.247 69.091 68.868 -0.040 0.000 1.012 585 T HN 0.096 nan 8.240 nan 0.000 0.530 586 M N 0.924 120.472 119.600 -0.087 0.000 2.213 586 M HA -0.034 4.465 4.480 0.032 0.000 0.263 586 M C 2.933 179.136 176.300 -0.162 0.000 1.062 586 M CA 2.171 57.382 55.300 -0.148 0.000 1.105 586 M CB -2.013 30.519 32.600 -0.114 0.000 1.385 586 M HN 1.031 nan 8.290 nan 0.000 0.417 587 E N 0.696 120.833 120.200 -0.105 0.000 2.058 587 E HA -0.221 4.148 4.350 0.032 0.000 0.194 587 E C 1.793 178.332 176.600 -0.103 0.000 0.997 587 E CA 1.874 58.215 56.400 -0.097 0.000 0.801 587 E CB -0.930 28.731 29.700 -0.064 0.000 0.746 587 E HN 0.736 nan 8.360 nan 0.000 0.450 588 E N -0.358 119.791 120.200 -0.085 0.000 2.072 588 E HA -0.087 4.282 4.350 0.032 0.000 0.191 588 E C 2.259 178.811 176.600 -0.079 0.000 0.985 588 E CA 0.949 57.309 56.400 -0.066 0.000 0.801 588 E CB -0.105 29.568 29.700 -0.046 0.000 0.750 588 E HN 0.439 nan 8.360 nan 0.000 0.452 589 I N 1.249 121.744 120.570 -0.125 0.000 2.127 589 I HA -0.243 3.946 4.170 0.032 0.000 0.241 589 I C 2.333 178.334 176.117 -0.193 0.000 1.075 589 I CA 1.569 62.769 61.300 -0.166 0.000 1.334 589 I CB -1.412 36.407 38.000 -0.302 0.000 1.040 589 I HN 0.134 nan 8.210 nan 0.000 0.405 590 T N 1.319 115.701 114.554 -0.286 0.000 2.746 590 T HA -0.110 4.259 4.350 0.032 0.000 0.267 590 T C 2.047 176.641 174.700 -0.177 0.000 1.039 590 T CA 1.474 63.432 62.100 -0.237 0.000 1.142 590 T CB -0.314 68.382 68.868 -0.286 0.000 0.866 590 T HN 0.458 nan 8.240 nan 0.000 0.444 591 A N 0.795 123.536 122.820 -0.131 0.000 1.865 591 A HA -0.070 4.269 4.320 0.032 0.000 0.217 591 A C 2.578 180.148 177.584 -0.023 0.000 1.191 591 A CA 1.675 53.664 52.037 -0.080 0.000 0.623 591 A CB -1.187 17.781 19.000 -0.053 0.000 0.826 591 A HN 0.351 nan 8.150 nan 0.000 0.444 592 V N -0.376 119.541 119.914 0.006 0.000 2.427 592 V HA -0.075 4.064 4.120 0.032 0.000 0.248 592 V C 2.751 178.891 176.094 0.076 0.000 1.051 592 V CA 2.084 64.416 62.300 0.053 0.000 1.048 592 V CB -0.628 31.237 31.823 0.070 0.000 0.666 592 V HN 0.600 nan 8.190 nan 0.000 0.456 593 A N -0.634 122.242 122.820 0.095 0.000 1.969 593 A HA -0.196 4.143 4.320 0.032 0.000 0.218 593 A C 2.169 179.832 177.584 0.132 0.000 1.169 593 A CA 2.142 54.272 52.037 0.154 0.000 0.635 593 A CB -0.490 18.685 19.000 0.293 0.000 0.810 593 A HN 0.566 nan 8.150 nan 0.000 0.445 594 M N -0.737 118.906 119.600 0.072 0.000 2.213 594 M HA -0.125 4.374 4.480 0.032 0.000 0.263 594 M C 1.885 178.218 176.300 0.055 0.000 1.062 594 M CA 1.146 56.478 55.300 0.053 0.000 1.105 594 M CB -0.235 32.336 32.600 -0.048 0.000 1.385 594 M HN 0.325 nan 8.290 nan 0.000 0.417 595 E N 0.052 120.282 120.200 0.050 0.000 2.107 595 E HA -0.105 4.264 4.350 0.032 0.000 0.191 595 E C 2.156 178.786 176.600 0.051 0.000 0.982 595 E CA 1.748 58.177 56.400 0.049 0.000 0.809 595 E CB -0.329 29.404 29.700 0.056 0.000 0.756 595 E HN 0.531 nan 8.360 nan 0.000 0.459 596 S N -0.913 114.829 115.700 0.068 0.000 2.527 596 S HA 0.152 4.641 4.470 0.032 0.000 0.222 596 S C 1.556 176.207 174.600 0.086 0.000 0.985 596 S CA 0.754 58.997 58.200 0.071 0.000 0.921 596 S CB 0.296 63.550 63.200 0.090 0.000 0.772 596 S HN 0.292 nan 8.310 nan 0.000 0.529 597 G N 0.394 109.251 108.800 0.096 0.000 2.132 597 G HA2 -0.107 3.872 3.960 0.032 0.000 0.228 597 G HA3 -0.107 3.872 3.960 0.032 0.000 0.228 597 G C 0.668 175.667 174.900 0.164 0.000 1.000 597 G CA 0.015 45.180 45.100 0.108 0.000 0.693 597 G HN 1.158 nan 8.290 nan 0.000 0.515 598 A N -0.817 122.094 122.820 0.150 0.000 2.115 598 A HA 0.405 4.744 4.320 0.032 0.000 0.211 598 A C 1.560 178.981 177.584 -0.272 0.000 1.169 598 A CA 1.717 53.804 52.037 0.082 0.000 0.787 598 A CB -0.260 18.793 19.000 0.087 0.000 0.858 598 A HN 0.942 nan 8.150 nan 0.000 0.474 599 H N 0.845 119.824 119.070 -0.152 0.000 2.353 599 H HA -0.127 4.448 4.556 0.032 0.000 0.300 599 H C 1.339 176.499 175.328 -0.280 0.000 1.090 599 H CA 2.109 58.056 56.048 -0.169 0.000 1.327 599 H CB -0.009 29.756 29.762 0.006 0.000 1.383 599 H HN 0.355 nan 8.280 nan 0.000 0.508 600 D N -0.304 119.924 120.400 -0.288 0.000 2.097 600 D HA -0.158 4.501 4.640 0.032 0.000 0.195 600 D C 2.153 178.214 176.300 -0.398 0.000 0.989 600 D CA 1.533 55.343 54.000 -0.315 0.000 0.827 600 D CB -0.612 40.129 40.800 -0.097 0.000 0.966 600 D HN 0.589 nan 8.370 nan 0.000 0.456 601 F N 0.470 120.162 119.950 -0.431 0.000 2.206 601 F HA 0.057 4.603 4.527 0.031 0.000 0.298 601 F C 2.059 177.241 175.800 -1.030 0.000 1.090 601 F CA 0.630 58.268 58.000 -0.603 0.000 1.323 601 F CB -0.805 37.933 39.000 -0.436 0.000 1.028 601 F HN -0.138 nan 8.300 nan 0.000 0.492 602 I N 0.656 120.229 120.570 -1.662 0.000 2.226 602 I HA -0.248 3.941 4.170 0.032 0.000 0.245 602 I C 2.293 177.838 176.117 -0.953 0.000 1.100 602 I CA 1.498 61.903 61.300 -1.492 0.000 1.374 602 I CB -0.684 36.324 38.000 -1.654 0.000 1.057 602 I HN 0.182 nan 8.210 nan 0.000 0.413 603 S N 0.616 115.815 115.700 -0.835 0.000 2.474 603 S HA -0.052 4.437 4.470 0.032 0.000 0.235 603 S C 1.951 176.322 174.600 -0.381 0.000 0.997 603 S CA 1.028 58.913 58.200 -0.525 0.000 0.949 603 S CB -0.311 62.531 63.200 -0.598 0.000 0.766 603 S HN 0.647 nan 8.310 nan 0.000 0.517 604 G N 0.383 108.885 108.800 -0.496 0.000 2.712 604 G HA2 0.147 4.126 3.960 0.032 0.000 0.212 604 G HA3 0.147 4.126 3.960 0.032 0.000 0.212 604 G C 0.128 174.883 174.900 -0.241 0.000 1.142 604 G CA -0.173 44.716 45.100 -0.351 0.000 0.789 604 G HN 0.295 nan 8.290 nan 0.000 0.535 605 F N 0.934 120.804 119.950 -0.133 0.000 2.418 605 F HA 0.301 4.847 4.527 0.031 0.000 0.341 605 F C -0.599 175.172 175.800 -0.048 0.000 1.120 605 F CA -2.881 55.077 58.000 -0.071 0.000 1.232 605 F CB 1.100 40.058 39.000 -0.070 0.000 1.175 605 F HN -0.121 nan 8.300 nan 0.000 0.569 606 P HA -0.158 nan 4.420 nan 0.000 0.220 606 P C 0.462 177.817 177.300 0.092 0.000 1.148 606 P CA 1.453 64.615 63.100 0.103 0.000 0.803 606 P CB 0.220 31.968 31.700 0.081 0.000 0.782 607 Q N -0.804 119.064 119.800 0.113 0.000 2.319 607 Q HA 0.288 4.647 4.340 0.032 0.000 0.202 607 Q C 1.277 177.355 176.000 0.130 0.000 0.896 607 Q CA 0.281 56.145 55.803 0.101 0.000 0.942 607 Q CB 0.131 28.918 28.738 0.080 0.000 1.083 607 Q HN 0.193 nan 8.270 nan 0.000 0.510 608 G N 1.067 109.947 108.800 0.134 0.000 2.611 608 G HA2 -0.412 3.567 3.960 0.032 0.000 0.301 608 G HA3 -0.412 3.567 3.960 0.032 0.000 0.301 608 G C 0.338 175.285 174.900 0.080 0.000 1.233 608 G CA 0.642 45.786 45.100 0.073 0.000 0.993 608 G HN 0.399 nan 8.290 nan 0.000 0.553 609 Y N 0.936 121.296 120.300 0.100 0.000 2.403 609 Y HA 0.044 4.612 4.550 0.031 0.000 0.291 609 Y C 2.688 178.711 175.900 0.205 0.000 1.143 609 Y CA 1.702 59.897 58.100 0.158 0.000 1.257 609 Y CB -0.044 38.480 38.460 0.107 0.000 0.984 609 Y HN 0.388 nan 8.280 nan 0.000 0.550 610 D N -0.912 119.649 120.400 0.268 0.000 2.363 610 D HA -0.023 4.636 4.640 0.032 0.000 0.226 610 D C 0.243 176.627 176.300 0.141 0.000 1.020 610 D CA 0.390 54.496 54.000 0.177 0.000 0.892 610 D CB -0.159 40.715 40.800 0.124 0.000 0.900 610 D HN 0.070 nan 8.370 nan 0.000 0.531 611 T N 0.866 115.540 114.554 0.200 0.000 2.928 611 T HA -0.034 4.335 4.350 0.032 0.000 0.305 611 T C 0.372 175.083 174.700 0.019 0.000 1.035 611 T CA -0.057 62.120 62.100 0.128 0.000 1.145 611 T CB 1.070 70.034 68.868 0.160 0.000 0.963 611 T HN 0.072 nan 8.240 nan 0.000 0.545 612 E N 2.495 122.637 120.200 -0.097 0.000 2.289 612 E HA 0.219 4.588 4.350 0.032 0.000 0.278 612 E C -0.485 175.913 176.600 -0.336 0.000 1.032 612 E CA -0.633 55.651 56.400 -0.193 0.000 0.854 612 E CB 0.626 30.250 29.700 -0.127 0.000 1.046 612 E HN 0.319 nan 8.360 nan 0.000 0.409 613 V N 4.439 124.055 119.914 -0.496 0.000 2.585 613 V HA 0.215 4.354 4.120 0.032 0.000 0.296 613 V C 1.340 177.287 176.094 -0.246 0.000 1.035 613 V CA 1.320 63.323 62.300 -0.495 0.000 1.084 613 V CB 0.735 32.254 31.823 -0.507 0.000 0.953 613 V HN 1.077 nan 8.190 nan 0.000 0.483 614 G N 2.548 111.248 108.800 -0.167 0.000 2.157 614 G HA2 -0.171 3.808 3.960 0.032 0.000 0.248 614 G HA3 -0.171 3.808 3.960 0.032 0.000 0.248 614 G C 0.201 175.045 174.900 -0.094 0.000 0.979 614 G CA 0.353 45.391 45.100 -0.104 0.000 0.650 614 G HN 1.325 nan 8.290 nan 0.000 0.529 615 E N 0.072 120.202 120.200 -0.116 0.000 2.493 615 E HA 0.596 4.965 4.350 0.032 0.000 0.255 615 E C 1.427 177.985 176.600 -0.069 0.000 0.999 615 E CA 1.250 57.592 56.400 -0.097 0.000 0.934 615 E CB -1.312 28.315 29.700 -0.120 0.000 0.940 615 E HN 2.317 nan 8.360 nan 0.000 0.473 616 T N 0.937 115.461 114.554 -0.051 0.000 3.852 616 T HA 0.139 4.508 4.350 0.032 0.000 0.361 616 T C 2.230 176.912 174.700 -0.029 0.000 0.759 616 T CA 2.025 64.104 62.100 -0.035 0.000 1.899 616 T CB -2.093 66.757 68.868 -0.029 0.000 1.822 616 T HN 2.467 nan 8.240 nan 0.000 0.778 617 G N -0.340 108.441 108.800 -0.032 0.000 2.179 617 G HA2 -0.213 3.766 3.960 0.032 0.000 0.260 617 G HA3 -0.213 3.766 3.960 0.032 0.000 0.260 617 G C 0.156 175.044 174.900 -0.019 0.000 0.977 617 G CA 0.700 45.785 45.100 -0.024 0.000 0.641 617 G HN 1.734 nan 8.290 nan 0.000 0.533 618 N N 1.182 119.869 118.700 -0.023 0.000 2.416 618 N HA 0.476 5.235 4.740 0.032 0.000 0.271 618 N C 1.361 176.871 175.510 -0.000 0.000 1.245 618 N CA 1.226 54.272 53.050 -0.007 0.000 0.940 618 N CB 0.680 39.160 38.487 -0.011 0.000 1.175 618 N HN 0.775 nan 8.380 nan 0.000 0.483 619 Q N 3.958 123.762 119.800 0.006 0.000 2.403 619 Q HA 0.297 4.657 4.340 0.032 0.000 0.203 619 Q C 1.053 177.068 176.000 0.024 0.000 0.932 619 Q CA 0.180 55.987 55.803 0.006 0.000 0.945 619 Q CB -0.649 28.087 28.738 -0.003 0.000 1.045 619 Q HN 0.831 nan 8.270 nan 0.000 0.511 620 L N -0.634 120.614 121.223 0.042 0.000 0.598 620 L HA -0.193 4.166 4.340 0.032 0.000 0.356 620 L C 0.684 177.528 176.870 -0.043 0.000 1.008 620 L CA 0.228 55.078 54.840 0.017 0.000 1.223 620 L CB -1.217 40.873 42.059 0.052 0.000 0.045 620 L HN 0.634 nan 8.230 nan 0.000 0.093 621 S N -0.062 115.569 115.700 -0.116 0.000 2.632 621 S HA 0.496 4.985 4.470 0.032 0.000 0.267 621 S C 1.149 175.697 174.600 -0.087 0.000 1.276 621 S CA -0.167 57.972 58.200 -0.103 0.000 0.998 621 S CB 1.549 64.669 63.200 -0.133 0.000 0.953 621 S HN 0.987 nan 8.310 nan 0.000 0.547 622 G N 0.812 109.578 108.800 -0.058 0.000 2.440 622 G HA2 -0.020 3.959 3.960 0.032 0.000 0.218 622 G HA3 -0.020 3.959 3.960 0.032 0.000 0.218 622 G C 1.316 176.193 174.900 -0.037 0.000 1.154 622 G CA 0.633 45.712 45.100 -0.035 0.000 0.767 622 G HN 1.026 nan 8.290 nan 0.000 0.552 623 G N -0.145 108.620 108.800 -0.057 0.000 2.421 623 G HA2 -0.079 3.900 3.960 0.032 0.000 0.217 623 G HA3 -0.079 3.900 3.960 0.032 0.000 0.217 623 G C 1.785 176.649 174.900 -0.060 0.000 1.143 623 G CA 0.913 45.985 45.100 -0.046 0.000 0.784 623 G HN 0.508 nan 8.290 nan 0.000 0.541 624 Q N -0.073 119.621 119.800 -0.176 0.000 2.079 624 Q HA -0.016 4.343 4.340 0.032 0.000 0.200 624 Q C 2.821 178.808 176.000 -0.021 0.000 0.974 624 Q CA 0.868 56.470 55.803 -0.335 0.000 0.840 624 Q CB -0.133 28.044 28.738 -0.935 0.000 0.898 624 Q HN 0.379 nan 8.270 nan 0.000 0.430 625 R N 0.336 120.838 120.500 0.004 0.000 2.083 625 R HA -0.200 4.159 4.340 0.032 0.000 0.237 625 R C 2.325 178.690 176.300 0.108 0.000 1.137 625 R CA 1.531 57.690 56.100 0.098 0.000 0.951 625 R CB -0.247 30.085 30.300 0.053 0.000 0.851 625 R HN 0.175 nan 8.270 nan 0.000 0.434 626 Q N 0.666 120.505 119.800 0.064 0.000 2.124 626 Q HA -0.097 4.262 4.340 0.032 0.000 0.202 626 Q C 1.909 177.963 176.000 0.090 0.000 0.977 626 Q CA 1.990 57.830 55.803 0.062 0.000 0.850 626 Q CB -0.244 28.514 28.738 0.032 0.000 0.901 626 Q HN 0.362 nan 8.270 nan 0.000 0.429 627 A N -0.789 122.102 122.820 0.118 0.000 1.933 627 A HA -0.125 4.215 4.320 0.032 0.000 0.218 627 A C 2.220 179.919 177.584 0.192 0.000 1.175 627 A CA 1.628 53.757 52.037 0.154 0.000 0.628 627 A CB -0.691 18.432 19.000 0.206 0.000 0.814 627 A HN 0.271 nan 8.150 nan 0.000 0.444 628 V N -0.264 119.802 119.914 0.253 0.000 2.307 628 V HA -0.194 3.945 4.120 0.032 0.000 0.245 628 V C 3.035 179.240 176.094 0.184 0.000 1.045 628 V CA 1.789 64.248 62.300 0.265 0.000 1.024 628 V CB -1.270 30.783 31.823 0.385 0.000 0.651 628 V HN 0.592 nan 8.190 nan 0.000 0.449 629 A N -0.168 122.739 122.820 0.145 0.000 1.933 629 A HA -0.196 4.143 4.320 0.032 0.000 0.218 629 A C 2.165 179.801 177.584 0.086 0.000 1.175 629 A CA 2.039 54.136 52.037 0.101 0.000 0.628 629 A CB -0.543 18.502 19.000 0.075 0.000 0.814 629 A HN 0.440 nan 8.150 nan 0.000 0.444 630 L N -0.295 120.977 121.223 0.082 0.000 2.027 630 L HA -0.031 4.328 4.340 0.032 0.000 0.206 630 L C 2.731 179.648 176.870 0.079 0.000 1.074 630 L CA 2.124 56.999 54.840 0.059 0.000 0.745 630 L CB -0.838 41.247 42.059 0.042 0.000 0.898 630 L HN 0.340 nan 8.230 nan 0.000 0.433 631 A N -0.446 122.438 122.820 0.106 0.000 1.908 631 A HA -0.285 4.054 4.320 0.032 0.000 0.218 631 A C 2.538 180.193 177.584 0.118 0.000 1.181 631 A CA 1.955 54.063 52.037 0.119 0.000 0.627 631 A CB -0.713 18.374 19.000 0.145 0.000 0.818 631 A HN 0.512 nan 8.150 nan 0.000 0.445 632 R N -0.476 120.096 120.500 0.120 0.000 2.091 632 R HA -0.140 4.219 4.340 0.032 0.000 0.238 632 R C 2.268 178.625 176.300 0.094 0.000 1.136 632 R CA 1.565 57.731 56.100 0.111 0.000 0.959 632 R CB -0.380 29.988 30.300 0.113 0.000 0.856 632 R HN 0.461 nan 8.270 nan 0.000 0.437 633 A N 0.723 123.597 122.820 0.089 0.000 1.929 633 A HA -0.049 4.290 4.320 0.032 0.000 0.216 633 A C 2.177 179.848 177.584 0.146 0.000 1.176 633 A CA 0.824 52.916 52.037 0.092 0.000 0.628 633 A CB -0.347 18.694 19.000 0.068 0.000 0.816 633 A HN 0.319 nan 8.150 nan 0.000 0.444 634 L N -0.790 120.527 121.223 0.158 0.000 2.056 634 L HA -0.099 4.260 4.340 0.032 0.000 0.207 634 L C 2.475 179.476 176.870 0.219 0.000 1.078 634 L CA 1.352 56.347 54.840 0.258 0.000 0.749 634 L CB -0.360 41.815 42.059 0.193 0.000 0.901 634 L HN 0.463 nan 8.230 nan 0.000 0.433 635 I N -0.302 120.346 120.570 0.130 0.000 2.614 635 I HA -0.260 3.929 4.170 0.032 0.000 0.258 635 I C 2.526 178.668 176.117 0.042 0.000 1.189 635 I CA 0.935 62.281 61.300 0.077 0.000 1.462 635 I CB 0.004 38.041 38.000 0.061 0.000 1.092 635 I HN 0.181 nan 8.210 nan 0.000 0.442 636 R N 1.337 121.867 120.500 0.050 0.000 2.189 636 R HA -0.074 4.285 4.340 0.032 0.000 0.223 636 R C 0.243 176.524 176.300 -0.032 0.000 1.092 636 R CA 0.434 56.539 56.100 0.008 0.000 0.989 636 R CB -0.077 30.231 30.300 0.013 0.000 0.876 636 R HN 0.187 nan 8.270 nan 0.000 0.457 637 K N 0.327 120.709 120.400 -0.031 0.000 3.451 637 K HA -0.144 4.195 4.320 0.032 0.000 0.273 637 K C -2.430 174.053 176.600 -0.195 0.000 0.944 637 K CA 0.198 56.366 56.287 -0.198 0.000 0.734 637 K CB -1.091 31.271 32.500 -0.230 0.000 1.437 637 K HN 0.291 nan 8.250 nan 0.000 0.454 638 P HA 0.042 nan 4.420 nan 0.000 0.274 638 P C 0.286 177.526 177.300 -0.100 0.000 1.237 638 P CA -0.331 62.729 63.100 -0.066 0.000 0.793 638 P CB 0.782 32.503 31.700 0.035 0.000 0.977 639 R N 0.250 120.691 120.500 -0.097 0.000 2.119 639 R HA 0.080 4.439 4.340 0.032 0.000 0.222 639 R C 0.538 176.844 176.300 0.010 0.000 1.088 639 R CA 0.644 56.701 56.100 -0.071 0.000 0.984 639 R CB -1.073 29.176 30.300 -0.084 0.000 0.884 639 R HN 0.396 nan 8.270 nan 0.000 0.447 640 L N 1.164 122.399 121.223 0.020 0.000 2.343 640 L HA 0.437 4.796 4.340 0.032 0.000 0.278 640 L C -1.384 175.545 176.870 0.099 0.000 0.996 640 L CA -1.058 53.819 54.840 0.061 0.000 0.831 640 L CB 1.545 43.612 42.059 0.013 0.000 1.232 640 L HN -0.137 nan 8.230 nan 0.000 0.413 641 L N 6.473 127.786 121.223 0.150 0.000 2.296 641 L HA 0.647 5.006 4.340 0.032 0.000 0.286 641 L C -1.040 175.837 176.870 0.011 0.000 1.023 641 L CA -0.005 54.895 54.840 0.100 0.000 0.812 641 L CB 1.272 43.380 42.059 0.082 0.000 1.223 641 L HN 0.581 nan 8.230 nan 0.000 0.421 642 I N 6.354 126.924 120.570 0.000 0.000 2.382 642 I HA 0.335 4.524 4.170 0.032 0.000 0.286 642 I C -0.820 175.275 176.117 -0.036 0.000 1.002 642 I CA -0.334 60.955 61.300 -0.019 0.000 1.135 642 I CB 1.353 39.354 38.000 0.002 0.000 1.288 642 I HN 0.427 nan 8.210 nan 0.000 0.448 643 L N 5.813 126.999 121.223 -0.061 0.000 2.301 643 L HA 0.355 4.714 4.340 0.032 0.000 0.278 643 L C -0.427 176.410 176.870 -0.055 0.000 1.022 643 L CA -0.400 54.403 54.840 -0.063 0.000 0.854 643 L CB 0.882 42.886 42.059 -0.092 0.000 1.226 643 L HN 0.510 nan 8.230 nan 0.000 0.429 644 D N 4.970 125.349 120.400 -0.035 0.000 2.494 644 D HA 0.104 4.763 4.640 0.032 0.000 0.217 644 D C 0.374 176.658 176.300 -0.027 0.000 1.153 644 D CA -0.021 53.959 54.000 -0.034 0.000 0.954 644 D CB 0.428 41.221 40.800 -0.012 0.000 1.034 644 D HN 0.470 nan 8.370 nan 0.000 0.518 645 Q N 1.396 121.170 119.800 -0.042 0.000 2.434 645 Q HA -0.271 4.088 4.340 0.032 0.000 0.299 645 Q C 0.631 176.624 176.000 -0.011 0.000 1.286 645 Q CA 0.696 56.484 55.803 -0.025 0.000 0.872 645 Q CB -1.526 27.211 28.738 -0.002 0.000 1.193 645 Q HN 0.528 nan 8.270 nan 0.000 0.466 646 A N -0.011 122.797 122.820 -0.020 0.000 2.206 646 A HA 0.006 4.345 4.320 0.032 0.000 0.211 646 A C 1.844 179.422 177.584 -0.009 0.000 1.158 646 A CA 1.292 53.322 52.037 -0.012 0.000 0.761 646 A CB 0.076 19.064 19.000 -0.020 0.000 0.801 646 A HN 0.582 nan 8.150 nan 0.000 0.473 647 T N -3.649 110.897 114.554 -0.014 0.000 3.091 647 T HA 0.093 4.462 4.350 0.032 0.000 0.277 647 T C 1.512 176.210 174.700 -0.003 0.000 0.996 647 T CA 0.739 62.834 62.100 -0.009 0.000 0.897 647 T CB -0.340 68.518 68.868 -0.017 0.000 1.109 647 T HN 0.448 nan 8.240 nan 0.000 0.534 648 S N 1.601 117.301 115.700 0.001 0.000 2.423 648 S HA 0.144 4.633 4.470 0.032 0.000 0.231 648 S C 2.181 176.782 174.600 0.002 0.000 1.014 648 S CA 0.542 58.746 58.200 0.006 0.000 0.965 648 S CB -0.575 62.636 63.200 0.018 0.000 0.785 648 S HN 0.660 nan 8.310 nan 0.000 0.495 649 A N 0.911 123.732 122.820 0.001 0.000 2.178 649 A HA 0.456 4.796 4.320 0.032 0.000 0.211 649 A C 0.930 178.509 177.584 -0.008 0.000 1.157 649 A CA -0.149 51.885 52.037 -0.005 0.000 0.780 649 A CB -0.352 18.645 19.000 -0.004 0.000 0.828 649 A HN 0.529 nan 8.150 nan 0.000 0.476 650 L N 1.613 122.835 121.223 -0.003 0.000 2.417 650 L HA 0.196 4.555 4.340 0.032 0.000 0.268 650 L C 0.239 177.106 176.870 -0.005 0.000 1.158 650 L CA -0.760 54.079 54.840 -0.001 0.000 0.819 650 L CB 0.525 42.587 42.059 0.004 0.000 1.112 650 L HN 0.458 nan 8.230 nan 0.000 0.458 651 D N 1.587 121.983 120.400 -0.006 0.000 2.398 651 D HA 0.169 4.828 4.640 0.032 0.000 0.247 651 D C 0.928 177.225 176.300 -0.005 0.000 1.227 651 D CA -0.021 53.974 54.000 -0.008 0.000 0.980 651 D CB 0.772 41.566 40.800 -0.011 0.000 1.106 651 D HN 0.517 nan 8.370 nan 0.000 0.493 652 A N 0.341 123.157 122.820 -0.007 0.000 1.892 652 A HA -0.057 4.282 4.320 0.032 0.000 0.218 652 A C 2.143 179.725 177.584 -0.003 0.000 1.188 652 A CA 2.383 54.416 52.037 -0.007 0.000 0.631 652 A CB -1.684 17.311 19.000 -0.009 0.000 0.822 652 A HN 0.701 nan 8.150 nan 0.000 0.447 653 G N -0.373 108.427 108.800 -0.001 0.000 2.418 653 G HA2 -0.256 3.723 3.960 0.032 0.000 0.217 653 G HA3 -0.256 3.723 3.960 0.032 0.000 0.217 653 G C 1.427 176.333 174.900 0.010 0.000 1.158 653 G CA 1.061 46.163 45.100 0.004 0.000 0.771 653 G HN 0.538 nan 8.290 nan 0.000 0.545 654 N N 0.219 118.926 118.700 0.012 0.000 2.142 654 N HA -0.081 4.678 4.740 0.032 0.000 0.186 654 N C 2.179 177.696 175.510 0.011 0.000 1.023 654 N CA 1.120 54.181 53.050 0.018 0.000 0.852 654 N CB -0.464 38.038 38.487 0.024 0.000 0.998 654 N HN 0.506 nan 8.380 nan 0.000 0.424 655 Q N 0.750 120.553 119.800 0.005 0.000 2.050 655 Q HA -0.112 4.247 4.340 0.032 0.000 0.202 655 Q C 2.432 178.435 176.000 0.004 0.000 0.980 655 Q CA 1.918 57.721 55.803 0.001 0.000 0.840 655 Q CB -0.233 28.504 28.738 -0.003 0.000 0.898 655 Q HN 0.350 nan 8.270 nan 0.000 0.424 656 L N 0.456 121.682 121.223 0.004 0.000 2.042 656 L HA -0.171 4.188 4.340 0.032 0.000 0.210 656 L C 2.433 179.312 176.870 0.015 0.000 1.076 656 L CA 2.541 57.384 54.840 0.005 0.000 0.749 656 L CB -1.639 40.420 42.059 -0.000 0.000 0.893 656 L HN 0.346 nan 8.230 nan 0.000 0.432 657 R N -0.844 119.665 120.500 0.015 0.000 2.075 657 R HA -0.074 4.285 4.340 0.032 0.000 0.232 657 R C 2.277 178.585 176.300 0.014 0.000 1.126 657 R CA 1.437 57.549 56.100 0.020 0.000 0.963 657 R CB -0.359 29.955 30.300 0.023 0.000 0.858 657 R HN 0.468 nan 8.270 nan 0.000 0.435 658 V N 1.242 121.155 119.914 -0.000 0.000 2.343 658 V HA -0.267 3.872 4.120 0.032 0.000 0.247 658 V C 2.323 178.389 176.094 -0.047 0.000 1.051 658 V CA 1.843 64.122 62.300 -0.036 0.000 1.036 658 V CB -0.491 31.305 31.823 -0.046 0.000 0.654 658 V HN 0.450 nan 8.190 nan 0.000 0.451 659 Q N -0.526 119.282 119.800 0.013 0.000 2.084 659 Q HA -0.194 4.165 4.340 0.032 0.000 0.202 659 Q C 2.542 178.648 176.000 0.177 0.000 0.978 659 Q CA 1.477 57.348 55.803 0.114 0.000 0.844 659 Q CB -0.221 28.602 28.738 0.142 0.000 0.898 659 Q HN 0.574 nan 8.270 nan 0.000 0.426 660 R N 0.275 120.836 120.500 0.102 0.000 2.091 660 R HA -0.181 4.178 4.340 0.032 0.000 0.238 660 R C 2.357 178.713 176.300 0.093 0.000 1.136 660 R CA 1.143 57.304 56.100 0.102 0.000 0.959 660 R CB -0.487 29.850 30.300 0.061 0.000 0.856 660 R HN 0.182 nan 8.270 nan 0.000 0.437 661 L N 1.188 122.436 121.223 0.041 0.000 2.012 661 L HA -0.186 4.173 4.340 0.032 0.000 0.210 661 L C 2.033 178.897 176.870 -0.009 0.000 1.073 661 L CA 1.747 56.608 54.840 0.034 0.000 0.748 661 L CB -0.357 41.695 42.059 -0.013 0.000 0.891 661 L HN 0.145 nan 8.230 nan 0.000 0.431 662 L N -2.263 118.848 121.223 -0.186 0.000 2.156 662 L HA -0.185 4.174 4.340 0.032 0.000 0.208 662 L C 2.098 178.848 176.870 -0.200 0.000 1.095 662 L CA 0.980 55.603 54.840 -0.361 0.000 0.770 662 L CB -0.491 41.210 42.059 -0.596 0.000 0.914 662 L HN 0.281 nan 8.230 nan 0.000 0.439 663 Y N -0.576 119.741 120.300 0.029 0.000 2.510 663 Y HA -0.005 4.563 4.550 0.029 0.000 0.273 663 Y C 2.113 178.075 175.900 0.104 0.000 1.119 663 Y CA 0.463 58.612 58.100 0.081 0.000 1.286 663 Y CB 0.300 38.769 38.460 0.015 0.000 1.061 663 Y HN 0.160 nan 8.280 nan 0.000 0.542 664 E N -0.915 119.415 120.200 0.216 0.000 2.421 664 E HA 0.080 4.449 4.350 0.032 0.000 0.209 664 E C 0.588 177.271 176.600 0.138 0.000 0.871 664 E CA 0.252 56.748 56.400 0.160 0.000 1.064 664 E CB 0.330 30.105 29.700 0.125 0.000 1.075 664 E HN 0.139 nan 8.360 nan 0.000 0.513 665 S N 1.547 117.344 115.700 0.162 0.000 2.564 665 S HA 0.110 4.599 4.470 0.032 0.000 0.278 665 S C -1.939 172.740 174.600 0.132 0.000 1.333 665 S CA -1.183 57.110 58.200 0.155 0.000 1.048 665 S CB 1.125 64.457 63.200 0.221 0.000 0.900 665 S HN -0.211 nan 8.310 nan 0.000 0.505 666 P HA -0.172 nan 4.420 nan 0.000 0.216 666 P C 1.658 178.957 177.300 -0.001 0.000 1.150 666 P CA 1.329 64.450 63.100 0.036 0.000 0.837 666 P CB -0.040 31.668 31.700 0.013 0.000 0.786 667 E N -0.950 119.223 120.200 -0.046 0.000 2.150 667 E HA -0.185 4.184 4.350 0.032 0.000 0.193 667 E C 1.533 177.927 176.600 -0.345 0.000 0.985 667 E CA 1.176 57.449 56.400 -0.212 0.000 0.814 667 E CB -1.226 28.297 29.700 -0.296 0.000 0.752 667 E HN 0.389 nan 8.360 nan 0.000 0.466 668 W N 1.060 122.353 121.300 -0.012 0.000 3.003 668 W HA 0.381 5.060 4.660 0.031 0.000 0.257 668 W C 2.441 178.950 176.519 -0.017 0.000 1.308 668 W CA 0.406 57.738 57.345 -0.022 0.000 1.529 668 W CB 0.217 29.655 29.460 -0.036 0.000 1.115 668 W HN 0.163 nan 8.180 nan 0.000 0.659 669 A N 0.097 123.004 122.820 0.145 0.000 2.070 669 A HA -0.183 4.156 4.320 0.032 0.000 0.220 669 A C 1.974 179.589 177.584 0.051 0.000 1.159 669 A CA 1.998 54.090 52.037 0.093 0.000 0.656 669 A CB -0.777 18.261 19.000 0.062 0.000 0.800 669 A HN 0.203 nan 8.150 nan 0.000 0.453 670 S N -1.527 114.183 115.700 0.017 0.000 2.540 670 S HA 0.307 4.796 4.470 0.032 0.000 0.218 670 S C 0.702 175.308 174.600 0.009 0.000 0.977 670 S CA -0.599 57.600 58.200 -0.001 0.000 0.918 670 S CB 0.158 63.336 63.200 -0.037 0.000 0.806 670 S HN 0.513 nan 8.310 nan 0.000 0.496 671 R N 0.802 121.330 120.500 0.048 0.000 2.758 671 R HA 0.589 4.949 4.340 0.032 0.000 0.265 671 R C -0.865 175.532 176.300 0.161 0.000 1.016 671 R CA -0.522 55.627 56.100 0.081 0.000 1.040 671 R CB 1.068 31.392 30.300 0.041 0.000 1.152 671 R HN 0.074 nan 8.270 nan 0.000 0.503 672 T N 1.355 115.997 114.554 0.146 0.000 2.767 672 T HA 0.356 4.725 4.350 0.032 0.000 0.284 672 T C -0.515 174.265 174.700 0.133 0.000 0.973 672 T CA -0.551 61.623 62.100 0.124 0.000 0.996 672 T CB 1.159 70.076 68.868 0.081 0.000 0.927 672 T HN 0.117 nan 8.240 nan 0.000 0.456 673 V N 4.568 124.533 119.914 0.085 0.000 2.487 673 V HA 0.491 4.630 4.120 0.032 0.000 0.298 673 V C -0.639 175.445 176.094 -0.017 0.000 1.028 673 V CA -0.920 61.382 62.300 0.003 0.000 0.860 673 V CB 1.749 33.507 31.823 -0.110 0.000 0.991 673 V HN 0.676 nan 8.190 nan 0.000 0.427 674 L N 6.066 127.267 121.223 -0.037 0.000 2.298 674 L HA 0.660 5.019 4.340 0.032 0.000 0.284 674 L C -0.843 175.976 176.870 -0.085 0.000 1.013 674 L CA -0.326 54.478 54.840 -0.060 0.000 0.824 674 L CB 1.380 43.402 42.059 -0.061 0.000 1.221 674 L HN 0.647 nan 8.230 nan 0.000 0.418 675 L N 6.936 128.104 121.223 -0.091 0.000 2.301 675 L HA 0.568 4.927 4.340 0.032 0.000 0.278 675 L C -0.837 175.971 176.870 -0.103 0.000 1.022 675 L CA 0.023 54.808 54.840 -0.092 0.000 0.854 675 L CB 0.633 42.647 42.059 -0.075 0.000 1.226 675 L HN 0.516 nan 8.230 nan 0.000 0.429 676 I N 4.384 124.887 120.570 -0.112 0.000 2.342 676 I HA 0.495 4.684 4.170 0.032 0.000 0.291 676 I C 0.295 176.323 176.117 -0.148 0.000 1.010 676 I CA -0.115 61.097 61.300 -0.146 0.000 1.308 676 I CB 1.440 39.357 38.000 -0.137 0.000 1.400 676 I HN 0.615 nan 8.210 nan 0.000 0.488 677 T N 3.708 118.140 114.554 -0.204 0.000 2.886 677 T HA 0.289 4.658 4.350 0.032 0.000 0.330 677 T C -0.001 174.533 174.700 -0.276 0.000 1.488 677 T CA -0.526 61.468 62.100 -0.177 0.000 1.054 677 T CB 0.971 69.794 68.868 -0.075 0.000 1.348 677 T HN 0.600 nan 8.240 nan 0.000 0.489 678 H N 1.935 120.986 119.070 -0.032 0.000 2.586 678 H HA 0.272 4.847 4.556 0.032 0.000 0.273 678 H C 0.286 175.604 175.328 -0.017 0.000 0.997 678 H CA 0.125 56.155 56.048 -0.029 0.000 1.177 678 H CB 0.697 30.441 29.762 -0.031 0.000 1.471 678 H HN 0.463 nan 8.280 nan 0.000 0.538 679 Q N 1.127 120.968 119.800 0.068 0.000 2.337 679 Q HA 0.207 4.566 4.340 0.032 0.000 0.255 679 Q C 1.663 177.682 176.000 0.031 0.000 0.997 679 Q CA -0.206 55.621 55.803 0.040 0.000 0.925 679 Q CB 1.689 30.439 28.738 0.020 0.000 1.212 679 Q HN 0.278 nan 8.270 nan 0.000 0.436 680 L N 2.167 123.406 121.223 0.028 0.000 2.079 680 L HA -0.232 4.127 4.340 0.032 0.000 0.210 680 L C 2.375 179.251 176.870 0.010 0.000 1.081 680 L CA 2.700 57.558 54.840 0.030 0.000 0.752 680 L CB -1.805 40.256 42.059 0.004 0.000 0.896 680 L HN 0.807 nan 8.230 nan 0.000 0.433 681 S N -0.818 114.872 115.700 -0.017 0.000 2.402 681 S HA -0.095 4.394 4.470 0.032 0.000 0.229 681 S C 2.067 176.639 174.600 -0.048 0.000 1.021 681 S CA 1.409 59.580 58.200 -0.048 0.000 0.974 681 S CB -0.628 62.546 63.200 -0.043 0.000 0.800 681 S HN 0.707 nan 8.310 nan 0.000 0.484 682 L N 1.134 122.347 121.223 -0.016 0.000 2.095 682 L HA 0.115 4.474 4.340 0.032 0.000 0.204 682 L C 3.164 180.041 176.870 0.012 0.000 1.080 682 L CA 1.019 55.858 54.840 -0.002 0.000 0.759 682 L CB -1.041 41.022 42.059 0.007 0.000 0.914 682 L HN 0.421 nan 8.230 nan 0.000 0.439 683 A N 0.473 123.314 122.820 0.035 0.000 1.902 683 A HA -0.266 4.073 4.320 0.032 0.000 0.217 683 A C 2.247 179.877 177.584 0.076 0.000 1.181 683 A CA 1.881 53.967 52.037 0.082 0.000 0.623 683 A CB -0.576 18.534 19.000 0.183 0.000 0.818 683 A HN 0.490 nan 8.150 nan 0.000 0.443 684 E N -0.274 119.939 120.200 0.022 0.000 2.209 684 E HA -0.204 4.165 4.350 0.032 0.000 0.196 684 E C 1.962 178.467 176.600 -0.159 0.000 0.993 684 E CA 1.118 57.431 56.400 -0.144 0.000 0.819 684 E CB -0.059 29.395 29.700 -0.410 0.000 0.745 684 E HN 0.633 nan 8.360 nan 0.000 0.477 685 R N 0.063 120.467 120.500 -0.160 0.000 2.246 685 R HA 0.221 4.580 4.340 0.032 0.000 0.199 685 R C 0.729 176.861 176.300 -0.280 0.000 0.984 685 R CA 0.204 56.128 56.100 -0.292 0.000 1.015 685 R CB 0.267 30.312 30.300 -0.425 0.000 0.930 685 R HN 0.025 nan 8.270 nan 0.000 0.475 686 A N 0.566 123.348 122.820 -0.063 0.000 2.466 686 A HA -0.009 4.330 4.320 0.032 0.000 0.238 686 A C 0.125 177.695 177.584 -0.024 0.000 1.074 686 A CA -0.039 52.016 52.037 0.030 0.000 0.774 686 A CB 0.182 19.220 19.000 0.064 0.000 1.015 686 A HN 0.351 nan 8.150 nan 0.000 0.498 687 H N -0.835 118.364 119.070 0.214 0.000 2.428 687 H HA 0.045 4.618 4.556 0.028 0.000 0.296 687 H C 0.370 175.810 175.328 0.187 0.000 1.062 687 H CA 2.047 58.197 56.048 0.169 0.000 1.350 687 H CB 0.076 29.937 29.762 0.167 0.000 1.403 687 H HN 0.807 nan 8.280 nan 0.000 0.533 688 H N -1.014 118.143 119.070 0.144 0.000 2.974 688 H HA 0.432 4.997 4.556 0.015 0.000 0.366 688 H C -1.560 173.776 175.328 0.013 0.000 1.155 688 H CA -0.823 55.269 56.048 0.073 0.000 1.186 688 H CB 1.062 30.887 29.762 0.105 0.000 1.799 688 H HN -0.041 nan 8.280 nan 0.000 0.541 689 I N 5.391 125.661 120.570 -0.500 0.000 2.436 689 I HA 0.276 4.465 4.170 0.032 0.000 0.289 689 I C -0.769 175.101 176.117 -0.412 0.000 1.010 689 I CA -0.722 60.367 61.300 -0.352 0.000 1.098 689 I CB 1.776 39.566 38.000 -0.350 0.000 1.266 689 I HN 0.305 nan 8.210 nan 0.000 0.434 690 L N 5.949 127.031 121.223 -0.236 0.000 2.272 690 L HA 0.425 4.784 4.340 0.032 0.000 0.289 690 L C -0.785 176.036 176.870 -0.081 0.000 1.032 690 L CA -0.456 54.284 54.840 -0.167 0.000 0.810 690 L CB 1.231 43.131 42.059 -0.265 0.000 1.205 690 L HN 0.450 nan 8.230 nan 0.000 0.422 691 F N 4.681 124.566 119.950 -0.108 0.000 2.371 691 F HA 0.416 4.962 4.527 0.032 0.000 0.363 691 F C -0.404 175.382 175.800 -0.023 0.000 1.122 691 F CA -0.610 57.371 58.000 -0.032 0.000 1.129 691 F CB 1.049 40.063 39.000 0.024 0.000 1.173 691 F HN 0.264 nan 8.300 nan 0.000 0.489 692 L N 7.144 128.237 121.223 -0.217 0.000 2.276 692 L HA 0.445 4.804 4.340 0.032 0.000 0.286 692 L C -0.883 175.955 176.870 -0.053 0.000 1.061 692 L CA -0.097 54.690 54.840 -0.089 0.000 0.807 692 L CB 0.722 42.694 42.059 -0.146 0.000 1.177 692 L HN 0.615 nan 8.230 nan 0.000 0.429 693 K N 4.050 124.520 120.400 0.116 0.000 2.507 693 K HA 0.315 4.654 4.320 0.032 0.000 0.251 693 K C -0.558 176.110 176.600 0.113 0.000 0.943 693 K CA -0.421 55.957 56.287 0.152 0.000 0.794 693 K CB 1.068 33.740 32.500 0.285 0.000 1.188 693 K HN 0.682 nan 8.250 nan 0.000 0.428 694 E N 2.124 122.378 120.200 0.090 0.000 2.360 694 E HA -0.267 4.102 4.350 0.032 0.000 0.238 694 E C 0.382 177.034 176.600 0.087 0.000 1.186 694 E CA 0.735 57.184 56.400 0.081 0.000 0.719 694 E CB -1.490 28.257 29.700 0.079 0.000 1.236 694 E HN 1.129 nan 8.360 nan 0.000 0.386 695 G N -0.722 108.130 108.800 0.087 0.000 2.155 695 G HA2 -0.361 3.618 3.960 0.032 0.000 0.257 695 G HA3 -0.361 3.618 3.960 0.032 0.000 0.257 695 G C 0.073 175.046 174.900 0.121 0.000 0.983 695 G CA 0.517 45.680 45.100 0.105 0.000 0.676 695 G HN 0.590 nan 8.290 nan 0.000 0.528 696 S N -1.695 114.074 115.700 0.114 0.000 2.569 696 S HA 0.619 5.108 4.470 0.032 0.000 0.280 696 S C -0.075 174.604 174.600 0.132 0.000 1.111 696 S CA -0.246 58.033 58.200 0.131 0.000 0.887 696 S CB 2.024 65.295 63.200 0.118 0.000 1.095 696 S HN 0.836 nan 8.310 nan 0.000 0.476 697 V N 4.300 124.303 119.914 0.148 0.000 2.387 697 V HA 0.111 4.250 4.120 0.032 0.000 0.260 697 V C 1.444 177.623 176.094 0.142 0.000 1.054 697 V CA -0.253 62.133 62.300 0.143 0.000 0.967 697 V CB -0.278 31.636 31.823 0.152 0.000 1.036 697 V HN 1.093 nan 8.190 nan 0.000 0.481 698 C N 2.069 121.467 119.300 0.162 0.000 2.533 698 C HA 0.329 4.808 4.460 0.032 0.000 0.272 698 C C 0.726 175.761 174.990 0.074 0.000 1.371 698 C CA 0.044 59.131 59.018 0.115 0.000 1.758 698 C CB -1.199 26.610 27.740 0.116 0.000 1.972 698 C HN 0.900 nan 8.230 nan 0.000 0.522 699 E N 1.028 121.281 120.200 0.089 0.000 2.407 699 E HA 0.578 4.947 4.350 0.032 0.000 0.279 699 E C -1.733 174.884 176.600 0.028 0.000 1.012 699 E CA -0.565 55.854 56.400 0.032 0.000 0.800 699 E CB 1.052 30.728 29.700 -0.041 0.000 1.276 699 E HN 0.683 nan 8.360 nan 0.000 0.452 700 Q N 0.685 120.469 119.800 -0.026 0.000 2.522 700 Q HA 0.753 5.112 4.340 0.032 0.000 0.285 700 Q C -0.522 175.369 176.000 -0.181 0.000 0.982 700 Q CA -0.724 54.999 55.803 -0.134 0.000 0.805 700 Q CB 2.283 31.014 28.738 -0.012 0.000 1.457 700 Q HN 1.079 nan 8.270 nan 0.000 0.394 701 G N 0.457 108.983 108.800 -0.457 0.000 2.350 701 G HA2 0.256 4.235 3.960 0.032 0.000 0.282 701 G HA3 0.256 4.235 3.960 0.032 0.000 0.282 701 G C -0.672 174.068 174.900 -0.266 0.000 1.314 701 G CA -0.250 44.713 45.100 -0.227 0.000 0.915 701 G HN 1.126 nan 8.290 nan 0.000 0.499 702 T N -2.755 111.748 114.554 -0.085 0.000 2.788 702 T HA 0.391 4.760 4.350 0.032 0.000 0.287 702 T C 1.351 175.978 174.700 -0.121 0.000 1.007 702 T CA 1.093 63.161 62.100 -0.052 0.000 1.005 702 T CB 1.253 70.141 68.868 0.034 0.000 1.012 702 T HN 1.081 nan 8.240 nan 0.000 0.530 703 H N 0.471 119.460 119.070 -0.135 0.000 2.319 703 H HA -0.052 4.526 4.556 0.037 0.000 0.297 703 H C 1.850 177.176 175.328 -0.003 0.000 1.097 703 H CA 2.237 58.237 56.048 -0.080 0.000 1.285 703 H CB -0.463 29.322 29.762 0.038 0.000 1.368 703 H HN 0.535 nan 8.280 nan 0.000 0.495 704 L N -0.113 121.126 121.223 0.026 0.000 2.017 704 L HA -0.223 4.136 4.340 0.032 0.000 0.208 704 L C 2.716 179.546 176.870 -0.067 0.000 1.073 704 L CA 1.709 56.541 54.840 -0.014 0.000 0.745 704 L CB -0.525 41.564 42.059 0.049 0.000 0.894 704 L HN 0.460 nan 8.230 nan 0.000 0.432 705 Q N -0.160 119.603 119.800 -0.061 0.000 2.050 705 Q HA -0.191 4.168 4.340 0.032 0.000 0.202 705 Q C 2.337 178.281 176.000 -0.092 0.000 0.980 705 Q CA 1.341 57.108 55.803 -0.060 0.000 0.840 705 Q CB -0.152 28.560 28.738 -0.043 0.000 0.898 705 Q HN 0.504 nan 8.270 nan 0.000 0.424 706 L N -0.211 120.914 121.223 -0.163 0.000 2.201 706 L HA -0.131 4.228 4.340 0.032 0.000 0.212 706 L C 2.299 179.150 176.870 -0.032 0.000 1.105 706 L CA 0.397 55.144 54.840 -0.156 0.000 0.775 706 L CB -0.273 41.535 42.059 -0.419 0.000 0.913 706 L HN 0.366 nan 8.230 nan 0.000 0.440 707 M N -0.536 119.017 119.600 -0.078 0.000 2.200 707 M HA -0.145 4.354 4.480 0.032 0.000 0.265 707 M C 2.056 178.328 176.300 -0.047 0.000 1.066 707 M CA 1.535 56.795 55.300 -0.068 0.000 1.127 707 M CB -0.844 31.659 32.600 -0.161 0.000 1.379 707 M HN 0.254 nan 8.290 nan 0.000 0.420 708 E N -0.259 119.913 120.200 -0.047 0.000 2.110 708 E HA -0.207 4.162 4.350 0.032 0.000 0.193 708 E C 2.160 178.743 176.600 -0.029 0.000 0.988 708 E CA 0.948 57.329 56.400 -0.031 0.000 0.804 708 E CB -0.185 29.500 29.700 -0.025 0.000 0.745 708 E HN 0.395 nan 8.360 nan 0.000 0.458 709 R N 0.049 120.528 120.500 -0.035 0.000 2.120 709 R HA -0.088 4.271 4.340 0.032 0.000 0.234 709 R C 1.056 177.334 176.300 -0.037 0.000 1.123 709 R CA 1.038 57.117 56.100 -0.035 0.000 0.975 709 R CB -0.191 30.082 30.300 -0.045 0.000 0.866 709 R HN 0.274 nan 8.270 nan 0.000 0.446 710 G N -0.950 107.827 108.800 -0.038 0.000 2.295 710 G HA2 -0.230 3.749 3.960 0.032 0.000 0.287 710 G HA3 -0.230 3.749 3.960 0.032 0.000 0.287 710 G C 0.135 175.000 174.900 -0.058 0.000 1.055 710 G CA 0.275 45.349 45.100 -0.043 0.000 0.922 710 G HN 0.637 nan 8.290 nan 0.000 0.503 711 G N -1.565 107.187 108.800 -0.080 0.000 3.134 711 G HA2 0.392 4.371 3.960 0.032 0.000 0.158 711 G HA3 0.392 4.371 3.960 0.032 0.000 0.158 711 G C 1.443 176.229 174.900 -0.191 0.000 1.334 711 G CA 0.625 45.652 45.100 -0.122 0.000 1.001 711 G HN 0.629 nan 8.290 nan 0.000 0.600 712 C N -1.156 117.934 119.300 -0.349 0.000 2.446 712 C HA 0.023 4.502 4.460 0.032 0.000 0.277 712 C C 2.342 176.972 174.990 -0.599 0.000 1.275 712 C CA 1.001 59.683 59.018 -0.560 0.000 1.727 712 C CB -1.207 25.930 27.740 -1.005 0.000 2.010 712 C HN 0.554 nan 8.230 nan 0.000 0.486 713 Y N 2.228 122.092 120.300 -0.727 0.000 2.145 713 Y HA -0.215 4.360 4.550 0.042 0.000 0.286 713 Y C 2.751 178.588 175.900 -0.104 0.000 1.145 713 Y CA 2.205 60.154 58.100 -0.252 0.000 1.148 713 Y CB -0.466 37.927 38.460 -0.112 0.000 0.981 713 Y HN 0.163 nan 8.280 nan 0.000 0.507 714 R N 0.274 120.730 120.500 -0.074 0.000 2.096 714 R HA -0.161 4.198 4.340 0.032 0.000 0.240 714 R C 2.216 178.430 176.300 -0.143 0.000 1.139 714 R CA 2.290 58.321 56.100 -0.115 0.000 0.952 714 R CB -0.891 29.375 30.300 -0.057 0.000 0.854 714 R HN 0.318 nan 8.270 nan 0.000 0.436 715 S N 0.119 115.745 115.700 -0.123 0.000 2.399 715 S HA -0.141 4.348 4.470 0.032 0.000 0.231 715 S C 1.774 176.330 174.600 -0.073 0.000 1.022 715 S CA 1.399 59.547 58.200 -0.086 0.000 0.983 715 S CB -0.269 62.888 63.200 -0.072 0.000 0.803 715 S HN 0.423 nan 8.310 nan 0.000 0.480 716 M N 1.254 120.802 119.600 -0.086 0.000 2.132 716 M HA -0.082 4.417 4.480 0.032 0.000 0.263 716 M C 1.833 178.065 176.300 -0.113 0.000 1.065 716 M CA 1.407 56.682 55.300 -0.042 0.000 1.122 716 M CB -0.249 32.389 32.600 0.063 0.000 1.365 716 M HN 0.167 nan 8.290 nan 0.000 0.411 717 V N 0.569 120.348 119.914 -0.226 0.000 2.407 717 V HA -0.237 3.902 4.120 0.032 0.000 0.248 717 V C 2.009 178.052 176.094 -0.085 0.000 1.055 717 V CA 1.905 64.100 62.300 -0.174 0.000 1.049 717 V CB -0.822 30.875 31.823 -0.211 0.000 0.662 717 V HN 0.451 nan 8.190 nan 0.000 0.455 718 E N 0.341 120.494 120.200 -0.078 0.000 2.106 718 E HA 0.037 4.406 4.350 0.032 0.000 0.192 718 E C 1.276 177.855 176.600 -0.035 0.000 0.984 718 E CA 0.885 57.256 56.400 -0.047 0.000 0.806 718 E CB -0.370 29.304 29.700 -0.044 0.000 0.750 718 E HN 0.684 nan 8.360 nan 0.000 0.458 719 A N 0.000 122.799 122.820 -0.035 0.000 2.254 719 A HA 0.000 4.339 4.320 0.032 0.000 0.244 719 A CA 0.000 52.023 52.037 -0.023 0.000 0.836 719 A CB 0.000 18.991 19.000 -0.014 0.000 0.831 719 A HN 0.000 nan 8.150 nan 0.000 0.486