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_B 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 0.000 174.591 174.600 -0.015 0.000 1.055 465 S CA 0.000 58.194 58.200 -0.010 0.000 1.107 465 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 466 P HA 0.045 nan 4.420 nan 0.000 0.221 466 P C 1.064 178.344 177.300 -0.033 0.000 1.150 466 P CA 0.637 63.724 63.100 -0.023 0.000 0.800 466 P CB 0.085 31.771 31.700 -0.023 0.000 0.787 467 L N -0.736 120.463 121.223 -0.040 0.000 2.554 467 L HA 0.079 4.417 4.340 -0.004 0.000 0.226 467 L C 1.357 178.190 176.870 -0.061 0.000 1.137 467 L CA -0.000 54.803 54.840 -0.060 0.000 0.863 467 L CB -0.465 41.553 42.059 -0.069 0.000 0.985 467 L HN -0.063 nan 8.230 nan 0.000 0.451 468 S N 0.592 116.271 115.700 -0.035 0.000 2.515 468 S HA 0.272 4.740 4.470 -0.004 0.000 0.285 468 S C 1.268 175.862 174.600 -0.009 0.000 1.265 468 S CA 0.509 58.699 58.200 -0.017 0.000 1.079 468 S CB 0.171 63.370 63.200 -0.001 0.000 0.877 468 S HN 0.625 nan 8.310 nan 0.000 0.493 469 G N 3.409 112.207 108.800 -0.002 0.000 2.160 469 G HA2 -0.298 3.660 3.960 -0.004 0.000 0.251 469 G HA3 -0.298 3.660 3.960 -0.004 0.000 0.251 469 G C 0.786 175.669 174.900 -0.028 0.000 1.008 469 G CA 0.826 45.938 45.100 0.020 0.000 0.724 469 G HN 1.372 nan 8.290 nan 0.000 0.514 470 S N -1.691 113.959 115.700 -0.084 0.000 2.470 470 S HA 0.485 4.952 4.470 -0.004 0.000 0.222 470 S C 0.834 175.328 174.600 -0.175 0.000 1.024 470 S CA 0.182 58.316 58.200 -0.110 0.000 0.931 470 S CB 0.418 63.554 63.200 -0.107 0.000 0.791 470 S HN 0.336 nan 8.310 nan 0.000 0.513 471 L N 2.390 123.452 121.223 -0.270 0.000 2.331 471 L HA 0.675 5.012 4.340 -0.004 0.000 0.278 471 L C 0.313 176.927 176.870 -0.426 0.000 1.106 471 L CA -0.094 54.506 54.840 -0.399 0.000 0.824 471 L CB 0.937 42.541 42.059 -0.759 0.000 1.142 471 L HN 0.366 nan 8.230 nan 0.000 0.443 472 A N 4.363 126.861 122.820 -0.536 0.000 3.474 472 A HA 0.520 4.838 4.320 -0.004 0.000 0.251 472 A C -2.439 174.719 177.584 -0.711 0.000 1.062 472 A CA -0.744 50.670 52.037 -1.039 0.000 0.945 472 A CB -0.456 18.220 19.000 -0.540 0.000 1.296 472 A HN 0.495 nan 8.150 nan 0.000 0.592 473 P HA 0.159 nan 4.420 nan 0.000 0.272 473 P C 0.932 178.254 177.300 0.036 0.000 1.223 473 P CA -0.372 62.653 63.100 -0.124 0.000 0.784 473 P CB 1.059 32.755 31.700 -0.005 0.000 0.923 474 L N 2.073 123.321 121.223 0.042 0.000 2.056 474 L HA 0.013 4.350 4.340 -0.004 0.000 0.207 474 L C 0.644 177.568 176.870 0.091 0.000 1.078 474 L CA 1.653 56.539 54.840 0.077 0.000 0.749 474 L CB -1.133 40.947 42.059 0.036 0.000 0.901 474 L HN 0.418 nan 8.230 nan 0.000 0.433 475 N N 0.230 118.973 118.700 0.071 0.000 2.426 475 N HA 0.336 5.073 4.740 -0.004 0.000 0.257 475 N C -0.902 174.665 175.510 0.095 0.000 1.002 475 N CA -0.062 53.026 53.050 0.064 0.000 0.942 475 N CB 0.492 39.002 38.487 0.038 0.000 1.112 475 N HN 0.247 nan 8.380 nan 0.000 0.499 476 M N 3.622 123.276 119.600 0.090 0.000 2.190 476 M HA 0.358 4.836 4.480 -0.004 0.000 0.312 476 M C 0.591 176.914 176.300 0.038 0.000 0.990 476 M CA -0.466 54.888 55.300 0.090 0.000 0.927 476 M CB 1.420 34.079 32.600 0.098 0.000 1.571 476 M HN 0.561 nan 8.290 nan 0.000 0.427 477 K N 3.035 123.460 120.400 0.040 0.000 2.116 477 K HA 0.271 4.588 4.320 -0.004 0.000 0.203 477 K C 1.178 177.790 176.600 0.020 0.000 1.052 477 K CA 1.277 57.582 56.287 0.029 0.000 0.952 477 K CB -0.924 31.600 32.500 0.040 0.000 0.729 477 K HN 1.504 nan 8.250 nan 0.000 0.446 478 G N -0.425 108.382 108.800 0.011 0.000 2.142 478 G HA2 -0.077 3.880 3.960 -0.004 0.000 0.225 478 G HA3 -0.077 3.880 3.960 -0.004 0.000 0.225 478 G C -0.022 174.882 174.900 0.006 0.000 1.015 478 G CA 0.067 45.165 45.100 -0.003 0.000 0.716 478 G HN 0.786 nan 8.290 nan 0.000 0.508 479 L N 1.434 122.660 121.223 0.004 0.000 2.315 479 L HA 0.650 4.988 4.340 -0.004 0.000 0.283 479 L C 0.274 177.119 176.870 -0.040 0.000 1.089 479 L CA -0.544 54.279 54.840 -0.029 0.000 0.833 479 L CB 1.317 43.364 42.059 -0.022 0.000 1.170 479 L HN 0.087 nan 8.230 nan 0.000 0.442 480 V N 5.806 125.691 119.914 -0.048 0.000 2.435 480 V HA 0.503 4.620 4.120 -0.004 0.000 0.290 480 V C -0.117 175.961 176.094 -0.027 0.000 1.030 480 V CA -0.794 61.508 62.300 0.004 0.000 0.881 480 V CB 1.517 33.395 31.823 0.091 0.000 0.983 480 V HN 0.667 nan 8.190 nan 0.000 0.445 481 K N 4.331 124.717 120.400 -0.024 0.000 2.463 481 K HA 0.555 4.872 4.320 -0.004 0.000 0.255 481 K C -1.537 175.024 176.600 -0.066 0.000 0.942 481 K CA -0.516 55.727 56.287 -0.074 0.000 0.814 481 K CB 2.004 34.453 32.500 -0.084 0.000 1.122 481 K HN 0.392 nan 8.250 nan 0.000 0.425 482 F N 2.311 121.915 119.950 -0.577 0.000 2.411 482 F HA 0.223 4.748 4.527 -0.004 0.000 0.350 482 F C 0.378 175.972 175.800 -0.344 0.000 1.114 482 F CA -0.270 57.393 58.000 -0.562 0.000 1.135 482 F CB 1.321 39.703 39.000 -1.029 0.000 1.120 482 F HN 0.277 nan 8.300 nan 0.000 0.495 483 Q N 2.455 122.187 119.800 -0.112 0.000 2.401 483 Q HA 0.198 4.536 4.340 -0.004 0.000 0.260 483 Q C -0.715 175.264 176.000 -0.036 0.000 1.034 483 Q CA -0.655 55.113 55.803 -0.059 0.000 0.737 483 Q CB 1.291 29.992 28.738 -0.061 0.000 1.227 483 Q HN 0.654 nan 8.270 nan 0.000 0.488 484 D N 1.090 121.494 120.400 0.008 0.000 2.689 484 D HA -0.161 4.477 4.640 -0.004 0.000 0.237 484 D C -1.120 175.196 176.300 0.026 0.000 1.148 484 D CA 0.452 54.468 54.000 0.027 0.000 0.656 484 D CB -0.551 40.259 40.800 0.016 0.000 1.050 484 D HN 0.249 nan 8.370 nan 0.000 0.426 485 V N 1.025 120.966 119.914 0.044 0.000 2.555 485 V HA 0.439 4.557 4.120 -0.004 0.000 0.286 485 V C 0.920 177.072 176.094 0.096 0.000 1.044 485 V CA 0.430 62.752 62.300 0.036 0.000 1.026 485 V CB 1.525 33.359 31.823 0.019 0.000 0.981 485 V HN 0.465 nan 8.190 nan 0.000 0.480 486 S N 4.941 120.691 115.700 0.085 0.000 2.566 486 S HA 0.883 5.351 4.470 -0.004 0.000 0.298 486 S C -1.056 173.656 174.600 0.187 0.000 1.083 486 S CA -0.701 57.568 58.200 0.114 0.000 0.978 486 S CB 2.287 65.526 63.200 0.065 0.000 1.073 486 S HN 0.594 nan 8.310 nan 0.000 0.491 487 F N 0.267 120.202 119.950 -0.024 0.000 2.635 487 F HA 0.678 5.203 4.527 -0.004 0.000 0.314 487 F C -1.318 174.427 175.800 -0.092 0.000 1.119 487 F CA -0.395 57.556 58.000 -0.082 0.000 1.000 487 F CB 1.337 40.261 39.000 -0.126 0.000 1.278 487 F HN 1.088 nan 8.300 nan 0.000 0.446 488 A N 4.226 126.449 122.820 -0.994 0.000 2.414 488 A HA 0.679 4.996 4.320 -0.004 0.000 0.306 488 A C -2.034 174.748 177.584 -1.336 0.000 1.054 488 A CA -0.572 50.974 52.037 -0.817 0.000 0.724 488 A CB 0.723 19.522 19.000 -0.335 0.000 1.267 488 A HN 0.686 nan 8.150 nan 0.000 0.418 489 Y N 2.154 121.982 120.300 -0.786 0.000 2.511 489 Y HA 0.174 4.722 4.550 -0.004 0.000 0.332 489 Y C -1.311 174.431 175.900 -0.264 0.000 1.177 489 Y CA -0.588 57.206 58.100 -0.511 0.000 1.422 489 Y CB 0.389 38.743 38.460 -0.176 0.000 1.271 489 Y HN 0.578 nan 8.280 nan 0.000 0.550 490 P HA -0.215 nan 4.420 nan 0.000 0.216 490 P C 0.698 178.019 177.300 0.036 0.000 1.154 490 P CA 1.710 64.832 63.100 0.037 0.000 0.865 490 P CB 0.320 32.110 31.700 0.150 0.000 0.789 491 N N -2.129 116.619 118.700 0.080 0.000 2.467 491 N HA -0.059 4.678 4.740 -0.004 0.000 0.184 491 N C 0.264 175.621 175.510 -0.255 0.000 1.106 491 N CA 0.752 53.779 53.050 -0.039 0.000 0.892 491 N CB -0.342 38.148 38.487 0.006 0.000 0.969 491 N HN 0.360 nan 8.380 nan 0.000 0.454 492 H N -0.350 118.727 119.070 0.012 0.000 2.439 492 H HA 0.186 4.740 4.556 -0.004 0.000 0.230 492 H C -1.665 173.640 175.328 -0.037 0.000 1.420 492 H CA -1.091 54.952 56.048 -0.007 0.000 1.305 492 H CB 1.522 31.283 29.762 -0.002 0.000 1.667 492 H HN 0.117 nan 8.280 nan 0.000 0.515 493 P HA -0.033 nan 4.420 nan 0.000 0.233 493 P C 0.346 177.624 177.300 -0.037 0.000 1.167 493 P CA 0.720 63.788 63.100 -0.053 0.000 0.770 493 P CB 0.282 31.948 31.700 -0.057 0.000 0.837 494 N N -0.745 117.955 118.700 -0.000 0.000 2.235 494 N HA 0.127 4.864 4.740 -0.004 0.000 0.209 494 N C -0.593 174.929 175.510 0.020 0.000 1.122 494 N CA -0.197 52.856 53.050 0.004 0.000 0.845 494 N CB 0.588 39.080 38.487 0.008 0.000 1.004 494 N HN -0.084 nan 8.380 nan 0.000 0.499 495 V N 1.656 121.588 119.914 0.030 0.000 2.326 495 V HA 0.182 4.300 4.120 -0.004 0.000 0.281 495 V C -0.091 176.011 176.094 0.013 0.000 1.015 495 V CA -0.745 61.574 62.300 0.032 0.000 0.823 495 V CB 1.196 33.047 31.823 0.047 0.000 1.009 495 V HN 0.135 nan 8.190 nan 0.000 0.436 496 Q N 3.059 122.865 119.800 0.010 0.000 2.313 496 Q HA 0.280 4.618 4.340 -0.004 0.000 0.266 496 Q C 0.304 176.332 176.000 0.046 0.000 0.989 496 Q CA 0.363 56.171 55.803 0.009 0.000 0.890 496 Q CB 1.608 30.358 28.738 0.020 0.000 1.200 496 Q HN 0.559 nan 8.270 nan 0.000 0.396 497 V N 3.787 123.742 119.914 0.068 0.000 2.743 497 V HA 0.186 4.304 4.120 -0.004 0.000 0.237 497 V C 0.284 176.468 176.094 0.150 0.000 1.113 497 V CA 0.359 62.742 62.300 0.138 0.000 1.141 497 V CB 0.085 32.051 31.823 0.238 0.000 0.873 497 V HN 0.616 nan 8.190 nan 0.000 0.486 498 L N 2.035 123.366 121.223 0.180 0.000 2.334 498 L HA 0.660 4.997 4.340 -0.004 0.000 0.276 498 L C -0.793 176.162 176.870 0.143 0.000 1.014 498 L CA -0.265 54.682 54.840 0.178 0.000 0.815 498 L CB 1.649 43.848 42.059 0.233 0.000 1.268 498 L HN 0.395 nan 8.230 nan 0.000 0.428 499 Q N 1.172 121.048 119.800 0.128 0.000 2.327 499 Q HA 0.422 4.760 4.340 -0.004 0.000 0.265 499 Q C 0.055 176.116 176.000 0.102 0.000 0.993 499 Q CA -0.555 55.308 55.803 0.100 0.000 0.885 499 Q CB 1.881 30.665 28.738 0.077 0.000 1.379 499 Q HN 0.798 nan 8.270 nan 0.000 0.408 500 G N 1.942 110.795 108.800 0.089 0.000 2.356 500 G HA2 -0.264 3.694 3.960 -0.004 0.000 0.296 500 G HA3 -0.264 3.694 3.960 -0.004 0.000 0.296 500 G C -0.595 174.372 174.900 0.113 0.000 1.022 500 G CA 0.501 45.652 45.100 0.086 0.000 0.961 500 G HN 0.545 nan 8.290 nan 0.000 0.510 501 L N 1.290 122.598 121.223 0.142 0.000 2.255 501 L HA 0.756 5.093 4.340 -0.004 0.000 0.289 501 L C 0.120 177.094 176.870 0.174 0.000 1.046 501 L CA -0.215 54.747 54.840 0.203 0.000 0.816 501 L CB 1.355 43.584 42.059 0.283 0.000 1.197 501 L HN 0.097 nan 8.230 nan 0.000 0.427 502 T N 6.752 121.408 114.554 0.169 0.000 2.879 502 T HA 0.741 5.089 4.350 -0.004 0.000 0.290 502 T C -0.989 173.819 174.700 0.180 0.000 0.993 502 T CA -0.185 61.968 62.100 0.087 0.000 0.975 502 T CB 0.786 69.702 68.868 0.079 0.000 0.981 502 T HN 0.459 nan 8.240 nan 0.000 0.439 503 F N -0.797 119.207 119.950 0.089 0.000 2.773 503 F HA 0.776 5.301 4.527 -0.003 0.000 0.314 503 F C -1.145 174.659 175.800 0.007 0.000 1.160 503 F CA -1.064 56.958 58.000 0.038 0.000 0.920 503 F CB 1.071 40.065 39.000 -0.010 0.000 1.323 503 F HN 0.318 nan 8.300 nan 0.000 0.457 504 T N 2.611 117.300 114.554 0.224 0.000 2.861 504 T HA 0.647 4.994 4.350 -0.004 0.000 0.287 504 T C -0.950 173.753 174.700 0.006 0.000 1.003 504 T CA -0.620 61.458 62.100 -0.036 0.000 0.977 504 T CB 1.604 70.272 68.868 -0.334 0.000 0.996 504 T HN 0.624 nan 8.240 nan 0.000 0.448 505 L N 3.595 124.803 121.223 -0.024 0.000 2.280 505 L HA 0.503 4.840 4.340 -0.004 0.000 0.287 505 L C -0.932 175.873 176.870 -0.108 0.000 1.023 505 L CA -0.978 53.872 54.840 0.016 0.000 0.819 505 L CB 0.504 42.627 42.059 0.106 0.000 1.212 505 L HN 0.631 nan 8.230 nan 0.000 0.420 506 Y N 3.870 124.198 120.300 0.048 0.000 2.310 506 Y HA 0.329 4.877 4.550 -0.004 0.000 0.326 506 Y C -1.795 174.125 175.900 0.032 0.000 1.151 506 Y CA -2.254 55.862 58.100 0.025 0.000 1.195 506 Y CB 0.826 39.282 38.460 -0.007 0.000 1.210 506 Y HN 0.403 nan 8.280 nan 0.000 0.483 507 P HA 0.046 nan 4.420 nan 0.000 0.269 507 P C 0.694 178.055 177.300 0.103 0.000 1.215 507 P CA 0.859 64.029 63.100 0.118 0.000 0.780 507 P CB 0.820 32.569 31.700 0.082 0.000 0.898 508 G N 0.733 109.581 108.800 0.081 0.000 2.184 508 G HA2 -0.242 3.716 3.960 -0.004 0.000 0.264 508 G HA3 -0.242 3.716 3.960 -0.004 0.000 0.264 508 G C 0.001 174.902 174.900 0.000 0.000 0.975 508 G CA 0.180 45.302 45.100 0.038 0.000 0.642 508 G HN 0.604 nan 8.290 nan 0.000 0.536 509 K N -0.108 120.348 120.400 0.093 0.000 2.316 509 K HA 0.609 4.927 4.320 -0.004 0.000 0.251 509 K C -0.225 176.535 176.600 0.267 0.000 0.934 509 K CA -0.918 55.493 56.287 0.205 0.000 0.802 509 K CB 2.931 35.550 32.500 0.198 0.000 1.171 509 K HN 0.001 nan 8.250 nan 0.000 0.426 510 V N 2.631 122.783 119.914 0.396 0.000 2.432 510 V HA 0.144 4.262 4.120 -0.004 0.000 0.271 510 V C -0.109 176.078 176.094 0.155 0.000 1.046 510 V CA -0.189 62.171 62.300 0.100 0.000 0.945 510 V CB 1.122 32.836 31.823 -0.181 0.000 0.992 510 V HN 0.739 nan 8.190 nan 0.000 0.471 511 T N 5.057 119.668 114.554 0.094 0.000 2.758 511 T HA 0.638 4.986 4.350 -0.004 0.000 0.285 511 T C 0.217 174.907 174.700 -0.015 0.000 0.981 511 T CA -0.217 61.934 62.100 0.085 0.000 0.965 511 T CB 1.439 70.363 68.868 0.094 0.000 0.927 511 T HN 0.868 nan 8.240 nan 0.000 0.448 512 A N 3.115 125.914 122.820 -0.035 0.000 2.327 512 A HA 0.739 5.056 4.320 -0.004 0.000 0.283 512 A C -0.596 176.900 177.584 -0.146 0.000 1.127 512 A CA -0.578 51.412 52.037 -0.079 0.000 0.810 512 A CB 0.365 19.337 19.000 -0.046 0.000 1.066 512 A HN 0.678 nan 8.150 nan 0.000 0.492 513 L N 3.765 124.882 121.223 -0.177 0.000 2.342 513 L HA 0.655 4.993 4.340 -0.004 0.000 0.276 513 L C -0.394 176.330 176.870 -0.243 0.000 0.997 513 L CA -0.418 54.276 54.840 -0.243 0.000 0.838 513 L CB 1.467 43.353 42.059 -0.289 0.000 1.224 513 L HN 0.818 nan 8.230 nan 0.000 0.416 514 V N 2.009 121.765 119.914 -0.264 0.000 3.074 514 V HA 1.147 5.265 4.120 -0.004 0.000 0.314 514 V C -0.088 175.665 176.094 -0.569 0.000 1.117 514 V CA 0.054 62.164 62.300 -0.315 0.000 1.014 514 V CB 1.362 33.118 31.823 -0.112 0.000 1.057 514 V HN 1.187 nan 8.190 nan 0.000 0.438 515 G N 1.397 109.855 108.800 -0.570 0.000 2.339 515 G HA2 0.483 4.440 3.960 -0.004 0.000 0.302 515 G HA3 0.483 4.440 3.960 -0.004 0.000 0.302 515 G C -3.605 171.181 174.900 -0.191 0.000 1.425 515 G CA -0.413 44.278 45.100 -0.682 0.000 0.899 515 G HN 0.770 nan 8.290 nan 0.000 0.619 516 P HA 0.170 nan 4.420 nan 0.000 0.271 516 P C 0.116 177.472 177.300 0.093 0.000 1.244 516 P CA -0.352 62.784 63.100 0.059 0.000 0.793 516 P CB 0.328 32.064 31.700 0.060 0.000 0.984 517 N N 0.099 118.841 118.700 0.069 0.000 2.454 517 N HA 0.274 5.011 4.740 -0.004 0.000 0.260 517 N C 1.171 176.707 175.510 0.043 0.000 1.218 517 N CA 1.099 54.182 53.050 0.055 0.000 0.904 517 N CB -0.315 38.166 38.487 -0.009 0.000 1.065 517 N HN 0.758 nan 8.380 nan 0.000 0.462 518 G N 0.711 109.540 108.800 0.049 0.000 2.162 518 G HA2 -0.360 3.597 3.960 -0.004 0.000 0.260 518 G HA3 -0.360 3.597 3.960 -0.004 0.000 0.260 518 G C 1.012 175.940 174.900 0.047 0.000 0.976 518 G CA 0.620 45.746 45.100 0.042 0.000 0.655 518 G HN 0.676 nan 8.290 nan 0.000 0.533 519 S N -0.922 114.799 115.700 0.034 0.000 2.447 519 S HA 0.368 4.835 4.470 -0.004 0.000 0.233 519 S C 2.069 176.691 174.600 0.036 0.000 1.006 519 S CA 1.519 59.733 58.200 0.023 0.000 0.957 519 S CB 0.140 63.323 63.200 -0.028 0.000 0.773 519 S HN 2.350 nan 8.310 nan 0.000 0.507 520 G N 0.792 109.617 108.800 0.042 0.000 2.148 520 G HA2 -0.140 3.818 3.960 -0.004 0.000 0.120 520 G HA3 -0.140 3.818 3.960 -0.004 0.000 0.120 520 G C 0.564 175.485 174.900 0.034 0.000 1.034 520 G CA 0.077 45.221 45.100 0.072 0.000 0.710 520 G HN 0.432 nan 8.290 nan 0.000 0.495 521 K N 0.513 120.904 120.400 -0.015 0.000 2.025 521 K HA 0.021 4.338 4.320 -0.004 0.000 0.207 521 K C 2.503 179.089 176.600 -0.024 0.000 1.049 521 K CA 1.614 57.861 56.287 -0.066 0.000 0.933 521 K CB -0.191 32.232 32.500 -0.128 0.000 0.714 521 K HN 0.242 nan 8.250 nan 0.000 0.438 522 S N 0.557 116.269 115.700 0.020 0.000 2.423 522 S HA -0.083 4.385 4.470 -0.004 0.000 0.231 522 S C 1.929 176.590 174.600 0.102 0.000 1.014 522 S CA 1.348 59.582 58.200 0.056 0.000 0.965 522 S CB -0.217 63.027 63.200 0.073 0.000 0.785 522 S HN 0.331 nan 8.310 nan 0.000 0.495 523 T N 2.093 116.721 114.554 0.124 0.000 2.746 523 T HA -0.059 4.289 4.350 -0.004 0.000 0.267 523 T C 1.952 176.664 174.700 0.020 0.000 1.039 523 T CA 1.166 63.330 62.100 0.106 0.000 1.142 523 T CB -0.437 68.516 68.868 0.141 0.000 0.866 523 T HN 0.194 nan 8.240 nan 0.000 0.444 524 V N 1.851 121.795 119.914 0.049 0.000 2.332 524 V HA -0.215 3.903 4.120 -0.004 0.000 0.248 524 V C 2.904 179.057 176.094 0.097 0.000 1.055 524 V CA 1.771 64.120 62.300 0.082 0.000 1.038 524 V CB -1.244 30.557 31.823 -0.038 0.000 0.651 524 V HN 0.546 nan 8.190 nan 0.000 0.450 525 A N -0.143 122.708 122.820 0.051 0.000 1.933 525 A HA -0.126 4.192 4.320 -0.004 0.000 0.218 525 A C 2.414 180.053 177.584 0.091 0.000 1.175 525 A CA 2.141 54.214 52.037 0.060 0.000 0.628 525 A CB -0.721 18.300 19.000 0.036 0.000 0.814 525 A HN 0.586 nan 8.150 nan 0.000 0.444 526 A N -0.747 122.137 122.820 0.107 0.000 1.898 526 A HA 0.037 4.354 4.320 -0.004 0.000 0.216 526 A C 2.011 179.652 177.584 0.095 0.000 1.181 526 A CA 1.582 53.703 52.037 0.140 0.000 0.620 526 A CB -0.515 18.653 19.000 0.281 0.000 0.819 526 A HN 0.397 nan 8.150 nan 0.000 0.442 527 L N -0.458 120.791 121.223 0.044 0.000 2.141 527 L HA -0.072 4.266 4.340 -0.004 0.000 0.209 527 L C 2.323 179.248 176.870 0.090 0.000 1.094 527 L CA 1.130 55.972 54.840 0.004 0.000 0.763 527 L CB -0.509 41.516 42.059 -0.058 0.000 0.908 527 L HN 0.348 nan 8.230 nan 0.000 0.437 528 L N -1.197 120.141 121.223 0.192 0.000 2.275 528 L HA -0.206 4.132 4.340 -0.004 0.000 0.215 528 L C 1.848 178.765 176.870 0.079 0.000 1.119 528 L CA 0.941 55.888 54.840 0.178 0.000 0.790 528 L CB -0.238 41.933 42.059 0.187 0.000 0.919 528 L HN 0.393 nan 8.230 nan 0.000 0.443 529 Q N -0.984 118.854 119.800 0.063 0.000 2.280 529 Q HA 0.033 4.370 4.340 -0.004 0.000 0.201 529 Q C 0.216 176.231 176.000 0.024 0.000 0.890 529 Q CA -0.138 55.691 55.803 0.044 0.000 0.947 529 Q CB 0.270 29.046 28.738 0.064 0.000 1.081 529 Q HN 0.295 nan 8.270 nan 0.000 0.502 530 N N 0.166 118.873 118.700 0.012 0.000 2.725 530 N HA -0.210 4.528 4.740 -0.004 0.000 0.249 530 N C 0.014 175.505 175.510 -0.032 0.000 1.103 530 N CA 0.380 53.427 53.050 -0.004 0.000 0.707 530 N CB -1.129 37.363 38.487 0.009 0.000 1.043 530 N HN 0.366 nan 8.380 nan 0.000 0.553 531 L N -1.786 119.402 121.223 -0.058 0.000 2.217 531 L HA -0.004 4.333 4.340 -0.004 0.000 0.211 531 L C 0.251 176.848 176.870 -0.455 0.000 1.107 531 L CA 1.023 55.733 54.840 -0.216 0.000 0.783 531 L CB -0.169 41.774 42.059 -0.194 0.000 0.919 531 L HN 0.225 nan 8.230 nan 0.000 0.442 532 Y N -2.065 118.222 120.300 -0.021 0.000 2.581 532 Y HA 0.475 5.023 4.550 -0.004 0.000 0.345 532 Y C -0.432 175.428 175.900 -0.067 0.000 1.036 532 Y CA -1.259 56.835 58.100 -0.010 0.000 1.042 532 Y CB 1.354 39.771 38.460 -0.072 0.000 1.289 532 Y HN -0.203 nan 8.280 nan 0.000 0.471 533 Q N 2.766 122.687 119.800 0.202 0.000 2.257 533 Q HA 0.480 4.818 4.340 -0.004 0.000 0.262 533 Q C -2.685 173.398 176.000 0.139 0.000 0.997 533 Q CA -2.324 53.533 55.803 0.091 0.000 0.873 533 Q CB 1.016 29.804 28.738 0.083 0.000 1.312 533 Q HN 0.226 nan 8.270 nan 0.000 0.450 534 P HA -0.051 nan 4.420 nan 0.000 0.268 534 P C 0.255 177.636 177.300 0.136 0.000 1.204 534 P CA 0.078 63.233 63.100 0.092 0.000 0.768 534 P CB 0.862 32.519 31.700 -0.072 0.000 0.842 535 T N 0.014 114.675 114.554 0.177 0.000 2.951 535 T HA 0.148 4.495 4.350 -0.004 0.000 0.268 535 T C 0.954 175.674 174.700 0.033 0.000 1.073 535 T CA 0.749 62.888 62.100 0.065 0.000 1.134 535 T CB -0.409 68.451 68.868 -0.013 0.000 0.884 535 T HN 0.601 nan 8.240 nan 0.000 0.479 536 G N -1.371 107.451 108.800 0.035 0.000 2.690 536 G HA2 0.596 4.554 3.960 -0.004 0.000 0.293 536 G HA3 0.596 4.554 3.960 -0.004 0.000 0.293 536 G C 0.012 174.909 174.900 -0.006 0.000 1.399 536 G CA -0.137 44.971 45.100 0.012 0.000 0.890 536 G HN 0.911 nan 8.290 nan 0.000 0.485 537 G N -0.067 108.721 108.800 -0.020 0.000 2.642 537 G HA2 -0.033 3.924 3.960 -0.004 0.000 0.231 537 G HA3 -0.033 3.924 3.960 -0.004 0.000 0.231 537 G C -0.476 174.372 174.900 -0.086 0.000 1.338 537 G CA 0.118 45.191 45.100 -0.045 0.000 0.883 537 G HN 0.874 nan 8.290 nan 0.000 0.570 538 K N -1.150 119.170 120.400 -0.132 0.000 2.422 538 K HA 0.618 4.936 4.320 -0.004 0.000 0.251 538 K C -0.980 175.434 176.600 -0.310 0.000 0.933 538 K CA -0.884 55.302 56.287 -0.168 0.000 0.798 538 K CB 3.012 35.447 32.500 -0.109 0.000 1.238 538 K HN 0.453 nan 8.250 nan 0.000 0.428 539 V N 4.394 124.102 119.914 -0.343 0.000 2.313 539 V HA 0.323 4.440 4.120 -0.004 0.000 0.278 539 V C -0.496 175.479 176.094 -0.200 0.000 1.017 539 V CA -0.762 61.257 62.300 -0.468 0.000 0.823 539 V CB 0.580 32.042 31.823 -0.601 0.000 1.010 539 V HN 0.552 nan 8.190 nan 0.000 0.443 540 L N 5.477 126.620 121.223 -0.133 0.000 2.322 540 L HA 0.628 4.965 4.340 -0.004 0.000 0.279 540 L C -0.612 176.258 176.870 0.001 0.000 1.036 540 L CA -0.729 54.092 54.840 -0.031 0.000 0.807 540 L CB 1.735 43.777 42.059 -0.028 0.000 1.226 540 L HN 0.425 nan 8.230 nan 0.000 0.433 541 L N 3.023 124.283 121.223 0.061 0.000 2.343 541 L HA 0.438 4.775 4.340 -0.004 0.000 0.278 541 L C -0.432 176.504 176.870 0.110 0.000 0.996 541 L CA 0.128 54.976 54.840 0.013 0.000 0.831 541 L CB 0.922 42.867 42.059 -0.191 0.000 1.232 541 L HN 0.529 nan 8.230 nan 0.000 0.413 542 D N 4.571 125.009 120.400 0.063 0.000 2.737 542 D HA -0.196 4.441 4.640 -0.004 0.000 0.233 542 D C 1.173 177.527 176.300 0.090 0.000 1.155 542 D CA 1.713 55.764 54.000 0.085 0.000 0.667 542 D CB -1.046 39.829 40.800 0.125 0.000 1.060 542 D HN 1.228 nan 8.370 nan 0.000 0.427 543 G N -1.449 107.388 108.800 0.061 0.000 2.217 543 G HA2 -0.306 3.652 3.960 -0.004 0.000 0.246 543 G HA3 -0.306 3.652 3.960 -0.004 0.000 0.246 543 G C 0.012 174.937 174.900 0.041 0.000 0.990 543 G CA 0.338 45.461 45.100 0.037 0.000 0.627 543 G HN 0.368 nan 8.290 nan 0.000 0.522 544 E N 1.159 121.415 120.200 0.094 0.000 2.179 544 E HA 0.507 4.855 4.350 -0.004 0.000 0.275 544 E C -2.565 174.104 176.600 0.115 0.000 0.945 544 E CA -2.340 54.097 56.400 0.062 0.000 0.792 544 E CB 1.539 31.223 29.700 -0.028 0.000 1.125 544 E HN 0.098 nan 8.360 nan 0.000 0.397 545 P HA -0.026 nan 4.420 nan 0.000 0.265 545 P C 0.935 178.314 177.300 0.132 0.000 1.193 545 P CA -0.210 62.913 63.100 0.037 0.000 0.765 545 P CB 0.563 32.258 31.700 -0.009 0.000 0.823 546 L N 5.434 126.730 121.223 0.123 0.000 2.079 546 L HA -0.153 4.184 4.340 -0.004 0.000 0.210 546 L C 2.176 179.170 176.870 0.206 0.000 1.081 546 L CA 1.668 56.627 54.840 0.199 0.000 0.752 546 L CB -0.974 41.108 42.059 0.038 0.000 0.896 546 L HN 0.206 nan 8.230 nan 0.000 0.433 547 V N -0.729 119.240 119.914 0.092 0.000 2.688 547 V HA -0.304 3.814 4.120 -0.004 0.000 0.256 547 V C 2.152 178.277 176.094 0.052 0.000 1.084 547 V CA 1.770 64.108 62.300 0.063 0.000 1.103 547 V CB -0.327 31.512 31.823 0.026 0.000 0.688 547 V HN 0.668 nan 8.190 nan 0.000 0.480 548 Q N -1.394 118.418 119.800 0.020 0.000 2.444 548 Q HA 0.028 4.366 4.340 -0.004 0.000 0.206 548 Q C -0.316 175.567 176.000 -0.195 0.000 0.948 548 Q CA 0.180 55.919 55.803 -0.106 0.000 0.946 548 Q CB 0.152 28.775 28.738 -0.191 0.000 1.027 548 Q HN 0.695 nan 8.270 nan 0.000 0.513 549 Y N 0.789 121.091 120.300 0.003 0.000 2.310 549 Y HA 0.082 4.630 4.550 -0.004 0.000 0.326 549 Y C 0.297 176.216 175.900 0.032 0.000 1.151 549 Y CA -1.256 56.858 58.100 0.024 0.000 1.195 549 Y CB 0.704 39.233 38.460 0.115 0.000 1.210 549 Y HN -0.038 nan 8.280 nan 0.000 0.483 550 D N 0.994 121.488 120.400 0.156 0.000 2.455 550 D HA -0.063 4.575 4.640 -0.004 0.000 0.241 550 D C 1.079 177.424 176.300 0.075 0.000 1.138 550 D CA 0.273 54.320 54.000 0.077 0.000 0.877 550 D CB 0.625 41.435 40.800 0.016 0.000 1.187 550 D HN 0.699 nan 8.370 nan 0.000 0.451 551 H N 1.617 120.708 119.070 0.035 0.000 2.353 551 H HA -0.153 4.400 4.556 -0.004 0.000 0.300 551 H C 1.720 176.904 175.328 -0.239 0.000 1.090 551 H CA 2.163 58.146 56.048 -0.108 0.000 1.327 551 H CB -0.505 29.201 29.762 -0.094 0.000 1.383 551 H HN 0.663 nan 8.280 nan 0.000 0.508 552 H N -0.580 118.146 119.070 -0.572 0.000 2.395 552 H HA -0.128 4.425 4.556 -0.004 0.000 0.299 552 H C 2.070 177.372 175.328 -0.043 0.000 1.070 552 H CA 1.498 57.417 56.048 -0.215 0.000 1.356 552 H CB -0.604 29.041 29.762 -0.195 0.000 1.401 552 H HN 0.426 nan 8.280 nan 0.000 0.524 553 Y N 0.683 120.841 120.300 -0.237 0.000 2.128 553 Y HA -0.243 4.305 4.550 -0.004 0.000 0.284 553 Y C 2.263 178.059 175.900 -0.172 0.000 1.154 553 Y CA 1.959 59.947 58.100 -0.186 0.000 1.149 553 Y CB -0.594 37.846 38.460 -0.033 0.000 0.976 553 Y HN 0.260 nan 8.280 nan 0.000 0.505 554 L N -0.766 120.376 121.223 -0.135 0.000 2.042 554 L HA -0.319 4.018 4.340 -0.004 0.000 0.210 554 L C 2.414 179.182 176.870 -0.170 0.000 1.076 554 L CA 1.901 56.619 54.840 -0.203 0.000 0.749 554 L CB -0.739 41.263 42.059 -0.094 0.000 0.893 554 L HN 0.419 nan 8.230 nan 0.000 0.432 555 H N -1.169 117.811 119.070 -0.151 0.000 2.390 555 H HA -0.180 4.374 4.556 -0.004 0.000 0.298 555 H C 2.360 177.558 175.328 -0.217 0.000 1.106 555 H CA 1.705 57.671 56.048 -0.136 0.000 1.297 555 H CB 0.069 29.789 29.762 -0.071 0.000 1.375 555 H HN 0.477 nan 8.280 nan 0.000 0.509 556 T N -1.596 112.809 114.554 -0.248 0.000 2.985 556 T HA -0.075 4.273 4.350 -0.004 0.000 0.266 556 T C 1.749 176.289 174.700 -0.267 0.000 1.076 556 T CA 0.622 62.558 62.100 -0.273 0.000 1.135 556 T CB 0.220 68.876 68.868 -0.353 0.000 0.890 556 T HN 0.216 nan 8.240 nan 0.000 0.480 557 Q N 0.458 120.038 119.800 -0.366 0.000 2.391 557 Q HA 0.337 4.675 4.340 -0.004 0.000 0.211 557 Q C 0.239 176.130 176.000 -0.182 0.000 0.908 557 Q CA 0.291 55.893 55.803 -0.334 0.000 0.920 557 Q CB 0.736 29.150 28.738 -0.540 0.000 1.056 557 Q HN 0.450 nan 8.270 nan 0.000 0.523 558 V N 1.074 120.909 119.914 -0.131 0.000 2.444 558 V HA 0.733 4.851 4.120 -0.004 0.000 0.294 558 V C -0.663 175.435 176.094 0.006 0.000 1.022 558 V CA -0.979 61.293 62.300 -0.047 0.000 0.850 558 V CB 1.466 33.263 31.823 -0.045 0.000 0.992 558 V HN 0.094 nan 8.190 nan 0.000 0.426 559 A N 3.908 126.749 122.820 0.035 0.000 2.343 559 A HA 0.973 5.291 4.320 -0.004 0.000 0.316 559 A C -0.174 177.440 177.584 0.050 0.000 1.104 559 A CA -0.337 51.731 52.037 0.051 0.000 0.768 559 A CB 1.559 20.601 19.000 0.071 0.000 1.213 559 A HN 1.336 nan 8.150 nan 0.000 0.456 560 A N 1.730 124.576 122.820 0.045 0.000 2.365 560 A HA 0.759 5.077 4.320 -0.004 0.000 0.318 560 A C -0.850 176.753 177.584 0.032 0.000 1.091 560 A CA -0.499 51.559 52.037 0.035 0.000 0.763 560 A CB 1.326 20.350 19.000 0.041 0.000 1.248 560 A HN 1.257 nan 8.150 nan 0.000 0.442 561 V N 1.596 121.522 119.914 0.019 0.000 2.588 561 V HA 0.809 4.926 4.120 -0.004 0.000 0.304 561 V C 0.686 176.788 176.094 0.014 0.000 1.042 561 V CA 0.299 62.611 62.300 0.019 0.000 0.877 561 V CB 1.336 33.166 31.823 0.011 0.000 0.996 561 V HN 1.315 nan 8.190 nan 0.000 0.425 562 G N 2.536 111.349 108.800 0.021 0.000 3.253 562 G HA2 0.433 4.390 3.960 -0.004 0.000 0.175 562 G HA3 0.433 4.390 3.960 -0.004 0.000 0.175 562 G C -0.428 174.485 174.900 0.021 0.000 1.098 562 G CA -0.201 44.910 45.100 0.019 0.000 0.790 562 G HN 0.471 nan 8.290 nan 0.000 0.648 563 Q N 0.981 120.794 119.800 0.022 0.000 2.201 563 Q HA 0.429 4.766 4.340 -0.004 0.000 0.236 563 Q C 0.711 176.723 176.000 0.020 0.000 0.857 563 Q CA 0.295 56.110 55.803 0.021 0.000 1.025 563 Q CB 0.632 29.381 28.738 0.018 0.000 1.124 563 Q HN 0.678 nan 8.270 nan 0.000 0.473 564 E N 1.163 121.377 120.200 0.022 0.000 2.404 564 E HA 0.274 4.622 4.350 -0.004 0.000 0.261 564 E C -2.217 174.392 176.600 0.014 0.000 1.074 564 E CA -1.456 54.955 56.400 0.018 0.000 0.917 564 E CB -0.711 29.001 29.700 0.020 0.000 0.965 564 E HN 0.065 nan 8.360 nan 0.000 0.433 565 P HA 0.231 nan 4.420 nan 0.000 0.271 565 P C -0.179 177.114 177.300 -0.013 0.000 1.233 565 P CA -0.505 62.592 63.100 -0.005 0.000 0.789 565 P CB 0.384 32.075 31.700 -0.016 0.000 0.951 566 L N 0.308 121.518 121.223 -0.020 0.000 2.479 566 L HA 0.257 4.595 4.340 -0.004 0.000 0.249 566 L C 0.537 177.351 176.870 -0.093 0.000 1.178 566 L CA -0.798 54.016 54.840 -0.045 0.000 0.811 566 L CB -0.074 41.959 42.059 -0.042 0.000 1.187 566 L HN 0.169 nan 8.230 nan 0.000 0.480 567 L N 1.698 122.834 121.223 -0.144 0.000 2.312 567 L HA 0.266 4.603 4.340 -0.004 0.000 0.287 567 L C 0.441 177.200 176.870 -0.186 0.000 1.091 567 L CA -0.210 54.516 54.840 -0.190 0.000 0.846 567 L CB -0.346 41.526 42.059 -0.312 0.000 1.219 567 L HN 0.475 nan 8.230 nan 0.000 0.439 568 F N 1.051 120.914 119.950 -0.145 0.000 2.518 568 F HA 0.439 4.964 4.527 -0.004 0.000 0.359 568 F C 1.456 177.176 175.800 -0.134 0.000 1.118 568 F CA -0.171 57.747 58.000 -0.137 0.000 1.287 568 F CB 0.412 39.354 39.000 -0.098 0.000 1.132 568 F HN 0.813 nan 8.300 nan 0.000 0.587 569 G N 1.093 109.813 108.800 -0.134 0.000 2.179 569 G HA2 -0.190 3.767 3.960 -0.004 0.000 0.260 569 G HA3 -0.190 3.767 3.960 -0.004 0.000 0.260 569 G C 0.180 175.014 174.900 -0.108 0.000 0.977 569 G CA 0.377 45.413 45.100 -0.107 0.000 0.641 569 G HN 1.085 nan 8.290 nan 0.000 0.533 570 R N 0.296 120.708 120.500 -0.147 0.000 2.832 570 R HA 0.657 4.995 4.340 -0.004 0.000 0.271 570 R C 0.796 177.000 176.300 -0.160 0.000 0.996 570 R CA -0.016 56.007 56.100 -0.128 0.000 0.977 570 R CB 1.466 31.672 30.300 -0.156 0.000 1.168 570 R HN 0.431 nan 8.270 nan 0.000 0.482 571 S N 0.156 115.808 115.700 -0.080 0.000 2.608 571 S HA 0.103 4.571 4.470 -0.004 0.000 0.261 571 S C 0.976 175.533 174.600 -0.071 0.000 1.314 571 S CA -0.403 57.768 58.200 -0.048 0.000 0.992 571 S CB 0.290 63.537 63.200 0.079 0.000 0.935 571 S HN 0.483 nan 8.310 nan 0.000 0.564 572 F N 0.588 120.589 119.950 0.085 0.000 2.102 572 F HA 0.034 4.559 4.527 -0.003 0.000 0.298 572 F C 2.864 178.779 175.800 0.192 0.000 1.105 572 F CA 1.755 59.826 58.000 0.119 0.000 1.239 572 F CB -0.502 38.539 39.000 0.067 0.000 0.991 572 F HN 0.616 nan 8.300 nan 0.000 0.474 573 R N 0.664 121.416 120.500 0.419 0.000 2.096 573 R HA -0.220 4.117 4.340 -0.004 0.000 0.240 573 R C 2.120 178.538 176.300 0.197 0.000 1.139 573 R CA 2.123 58.400 56.100 0.295 0.000 0.952 573 R CB -0.367 30.064 30.300 0.218 0.000 0.854 573 R HN 0.334 nan 8.270 nan 0.000 0.436 574 E N -0.201 120.095 120.200 0.159 0.000 2.085 574 E HA -0.196 4.152 4.350 -0.004 0.000 0.194 574 E C 1.902 178.600 176.600 0.163 0.000 0.994 574 E CA 1.162 57.654 56.400 0.154 0.000 0.801 574 E CB -0.130 29.630 29.700 0.100 0.000 0.743 574 E HN 0.424 nan 8.360 nan 0.000 0.453 575 N N 0.527 119.279 118.700 0.087 0.000 2.166 575 N HA -0.142 4.596 4.740 -0.004 0.000 0.186 575 N C 1.922 177.523 175.510 0.151 0.000 1.019 575 N CA 0.988 54.076 53.050 0.064 0.000 0.856 575 N CB -0.022 38.469 38.487 0.007 0.000 0.993 575 N HN 0.194 nan 8.380 nan 0.000 0.426 576 I N 0.663 121.347 120.570 0.190 0.000 2.406 576 I HA -0.110 4.057 4.170 -0.004 0.000 0.249 576 I C 1.942 178.151 176.117 0.154 0.000 1.122 576 I CA 0.547 61.956 61.300 0.181 0.000 1.431 576 I CB -0.091 38.032 38.000 0.206 0.000 1.087 576 I HN 0.004 nan 8.210 nan 0.000 0.424 577 A N -0.654 122.259 122.820 0.155 0.000 2.251 577 A HA -0.012 4.306 4.320 -0.004 0.000 0.209 577 A C 0.536 178.197 177.584 0.129 0.000 1.187 577 A CA -0.158 51.949 52.037 0.118 0.000 0.823 577 A CB -0.538 18.516 19.000 0.091 0.000 0.846 577 A HN 0.325 nan 8.150 nan 0.000 0.486 578 Y N 0.536 120.860 120.300 0.040 0.000 2.526 578 Y HA 0.347 4.895 4.550 -0.004 0.000 0.330 578 Y C 1.491 177.405 175.900 0.023 0.000 1.156 578 Y CA 0.944 59.060 58.100 0.027 0.000 1.419 578 Y CB 0.425 38.896 38.460 0.019 0.000 1.250 578 Y HN 0.449 nan 8.280 nan 0.000 0.540 579 G N 4.066 112.590 108.800 -0.461 0.000 2.176 579 G HA2 -0.271 3.687 3.960 -0.004 0.000 0.253 579 G HA3 -0.271 3.687 3.960 -0.004 0.000 0.253 579 G C -0.023 174.816 174.900 -0.102 0.000 0.979 579 G CA 0.066 45.001 45.100 -0.275 0.000 0.641 579 G HN 0.650 nan 8.290 nan 0.000 0.530 580 L N 1.057 122.238 121.223 -0.071 0.000 2.439 580 L HA 0.268 4.605 4.340 -0.004 0.000 0.269 580 L C 2.130 178.990 176.870 -0.018 0.000 1.179 580 L CA 0.442 55.268 54.840 -0.024 0.000 0.828 580 L CB 0.683 42.738 42.059 -0.007 0.000 1.106 580 L HN 0.175 nan 8.230 nan 0.000 0.467 581 T N 0.570 115.128 114.554 0.008 0.000 2.821 581 T HA -0.070 4.277 4.350 -0.004 0.000 0.267 581 T C 0.838 175.540 174.700 0.003 0.000 1.046 581 T CA 0.975 63.087 62.100 0.021 0.000 1.139 581 T CB -0.156 68.737 68.868 0.042 0.000 0.871 581 T HN 0.600 nan 8.240 nan 0.000 0.454 582 R N 0.864 121.363 120.500 -0.002 0.000 2.797 582 R HA 0.515 4.853 4.340 -0.004 0.000 0.251 582 R C -1.205 175.093 176.300 -0.004 0.000 1.107 582 R CA -0.643 55.455 56.100 -0.004 0.000 1.084 582 R CB 0.489 30.787 30.300 -0.005 0.000 1.205 582 R HN -0.162 nan 8.270 nan 0.000 0.515 583 T N 2.907 117.459 114.554 -0.003 0.000 2.801 583 T HA 0.305 4.653 4.350 -0.004 0.000 0.306 583 T C -2.341 172.358 174.700 -0.003 0.000 1.020 583 T CA -1.237 60.863 62.100 0.000 0.000 0.948 583 T CB 1.085 69.954 68.868 0.002 0.000 0.962 583 T HN 0.445 nan 8.240 nan 0.000 0.465 584 P HA 0.203 nan 4.420 nan 0.000 0.271 584 P C 0.538 177.827 177.300 -0.019 0.000 1.218 584 P CA -0.439 62.655 63.100 -0.010 0.000 0.780 584 P CB 0.286 31.983 31.700 -0.005 0.000 0.901 585 T N -0.585 113.953 114.554 -0.027 0.000 2.766 585 T HA 0.102 4.450 4.350 -0.004 0.000 0.295 585 T C 1.379 176.042 174.700 -0.062 0.000 1.024 585 T CA -0.568 61.511 62.100 -0.035 0.000 1.018 585 T CB 0.262 69.111 68.868 -0.031 0.000 1.002 585 T HN 0.110 nan 8.240 nan 0.000 0.532 586 M N 0.949 120.506 119.600 -0.072 0.000 2.213 586 M HA -0.029 4.449 4.480 -0.004 0.000 0.263 586 M C 2.950 179.169 176.300 -0.134 0.000 1.062 586 M CA 2.132 57.355 55.300 -0.127 0.000 1.105 586 M CB -1.996 30.545 32.600 -0.099 0.000 1.385 586 M HN 1.031 nan 8.290 nan 0.000 0.417 587 E N 0.662 120.811 120.200 -0.084 0.000 2.085 587 E HA -0.220 4.127 4.350 -0.004 0.000 0.194 587 E C 1.798 178.351 176.600 -0.079 0.000 0.994 587 E CA 1.861 58.215 56.400 -0.075 0.000 0.801 587 E CB -0.917 28.753 29.700 -0.050 0.000 0.743 587 E HN 0.732 nan 8.360 nan 0.000 0.453 588 E N -0.462 119.699 120.200 -0.066 0.000 2.106 588 E HA -0.058 4.289 4.350 -0.004 0.000 0.192 588 E C 2.225 178.791 176.600 -0.057 0.000 0.984 588 E CA 0.882 57.254 56.400 -0.048 0.000 0.806 588 E CB -0.036 29.644 29.700 -0.032 0.000 0.750 588 E HN 0.456 nan 8.360 nan 0.000 0.458 589 I N 1.419 121.926 120.570 -0.105 0.000 2.202 589 I HA -0.209 3.958 4.170 -0.004 0.000 0.242 589 I C 2.763 178.781 176.117 -0.165 0.000 1.091 589 I CA 1.759 62.974 61.300 -0.143 0.000 1.368 589 I CB -1.505 36.335 38.000 -0.265 0.000 1.058 589 I HN 0.261 nan 8.210 nan 0.000 0.410 590 T N -0.463 113.956 114.554 -0.225 0.000 2.857 590 T HA -0.010 4.338 4.350 -0.004 0.000 0.266 590 T C 2.098 176.736 174.700 -0.104 0.000 1.048 590 T CA 1.030 63.058 62.100 -0.120 0.000 1.139 590 T CB -0.514 68.265 68.868 -0.148 0.000 0.874 590 T HN 0.253 nan 8.240 nan 0.000 0.455 591 A N 1.107 123.871 122.820 -0.093 0.000 1.865 591 A HA -0.002 4.316 4.320 -0.004 0.000 0.217 591 A C 2.663 180.243 177.584 -0.006 0.000 1.191 591 A CA 1.833 53.835 52.037 -0.058 0.000 0.623 591 A CB -1.342 17.636 19.000 -0.037 0.000 0.826 591 A HN 0.419 nan 8.150 nan 0.000 0.444 592 V N -0.391 119.536 119.914 0.023 0.000 2.358 592 V HA -0.090 4.028 4.120 -0.004 0.000 0.246 592 V C 2.822 178.967 176.094 0.084 0.000 1.047 592 V CA 2.132 64.471 62.300 0.065 0.000 1.035 592 V CB -0.704 31.168 31.823 0.081 0.000 0.658 592 V HN 0.614 nan 8.190 nan 0.000 0.452 593 A N -0.672 122.215 122.820 0.113 0.000 1.933 593 A HA -0.244 4.074 4.320 -0.004 0.000 0.218 593 A C 2.176 179.837 177.584 0.129 0.000 1.175 593 A CA 2.336 54.472 52.037 0.164 0.000 0.628 593 A CB -0.523 18.666 19.000 0.316 0.000 0.814 593 A HN 0.578 nan 8.150 nan 0.000 0.444 594 M N -0.876 118.767 119.600 0.073 0.000 2.229 594 M HA -0.121 4.357 4.480 -0.004 0.000 0.264 594 M C 1.922 178.244 176.300 0.036 0.000 1.063 594 M CA 1.150 56.467 55.300 0.028 0.000 1.114 594 M CB -0.223 32.329 32.600 -0.080 0.000 1.387 594 M HN 0.309 nan 8.290 nan 0.000 0.420 595 E N 0.070 120.293 120.200 0.039 0.000 2.072 595 E HA -0.114 4.234 4.350 -0.004 0.000 0.191 595 E C 2.157 178.781 176.600 0.040 0.000 0.985 595 E CA 1.778 58.201 56.400 0.038 0.000 0.801 595 E CB -0.379 29.348 29.700 0.046 0.000 0.750 595 E HN 0.528 nan 8.360 nan 0.000 0.452 596 S N -1.097 114.638 115.700 0.058 0.000 2.528 596 S HA 0.175 4.642 4.470 -0.004 0.000 0.219 596 S C 1.531 176.180 174.600 0.082 0.000 0.985 596 S CA 0.762 58.999 58.200 0.063 0.000 0.914 596 S CB 0.383 63.632 63.200 0.081 0.000 0.776 596 S HN 0.290 nan 8.310 nan 0.000 0.526 597 G N 0.306 109.159 108.800 0.089 0.000 2.131 597 G HA2 -0.101 3.856 3.960 -0.004 0.000 0.223 597 G HA3 -0.101 3.856 3.960 -0.004 0.000 0.223 597 G C 0.682 175.676 174.900 0.156 0.000 0.990 597 G CA -0.009 45.154 45.100 0.105 0.000 0.671 597 G HN 1.151 nan 8.290 nan 0.000 0.521 598 A N -0.751 122.138 122.820 0.114 0.000 2.115 598 A HA 0.415 4.733 4.320 -0.004 0.000 0.211 598 A C 1.513 178.839 177.584 -0.430 0.000 1.169 598 A CA 1.712 53.726 52.037 -0.039 0.000 0.787 598 A CB -0.257 18.748 19.000 0.010 0.000 0.858 598 A HN 0.927 nan 8.150 nan 0.000 0.474 599 H N 0.633 119.574 119.070 -0.215 0.000 2.352 599 H HA -0.137 4.416 4.556 -0.005 0.000 0.299 599 H C 1.446 176.579 175.328 -0.326 0.000 1.097 599 H CA 2.138 58.063 56.048 -0.204 0.000 1.311 599 H CB 0.050 29.813 29.762 0.001 0.000 1.377 599 H HN 0.354 nan 8.280 nan 0.000 0.504 600 D N -0.196 120.079 120.400 -0.208 0.000 2.084 600 D HA -0.169 4.468 4.640 -0.004 0.000 0.194 600 D C 2.161 178.240 176.300 -0.369 0.000 0.990 600 D CA 1.596 55.466 54.000 -0.216 0.000 0.826 600 D CB -0.606 40.172 40.800 -0.038 0.000 0.971 600 D HN 0.583 nan 8.370 nan 0.000 0.453 601 F N 0.547 120.256 119.950 -0.402 0.000 2.186 601 F HA 0.031 4.556 4.527 -0.004 0.000 0.299 601 F C 2.123 177.290 175.800 -1.055 0.000 1.090 601 F CA 0.648 58.293 58.000 -0.593 0.000 1.307 601 F CB -0.884 37.859 39.000 -0.430 0.000 1.019 601 F HN -0.128 nan 8.300 nan 0.000 0.489 602 I N 1.391 120.949 120.570 -1.687 0.000 2.226 602 I HA -0.274 3.894 4.170 -0.004 0.000 0.245 602 I C 2.674 178.161 176.117 -1.051 0.000 1.100 602 I CA 1.641 62.006 61.300 -1.558 0.000 1.374 602 I CB -0.688 36.277 38.000 -1.726 0.000 1.057 602 I HN 0.413 nan 8.210 nan 0.000 0.413 603 S N 0.548 115.699 115.700 -0.914 0.000 2.474 603 S HA -0.057 4.410 4.470 -0.004 0.000 0.235 603 S C 1.978 176.339 174.600 -0.399 0.000 0.997 603 S CA 0.840 58.689 58.200 -0.585 0.000 0.949 603 S CB -0.795 62.037 63.200 -0.614 0.000 0.766 603 S HN 0.500 nan 8.310 nan 0.000 0.517 604 G N 0.182 108.683 108.800 -0.499 0.000 2.650 604 G HA2 0.217 4.174 3.960 -0.004 0.000 0.214 604 G HA3 0.217 4.174 3.960 -0.004 0.000 0.214 604 G C 0.079 174.855 174.900 -0.207 0.000 1.136 604 G CA -0.289 44.609 45.100 -0.337 0.000 0.789 604 G HN 0.421 nan 8.290 nan 0.000 0.536 605 F N 0.881 120.747 119.950 -0.141 0.000 2.418 605 F HA 0.308 4.832 4.527 -0.003 0.000 0.341 605 F C -0.668 175.098 175.800 -0.056 0.000 1.120 605 F CA -3.011 54.940 58.000 -0.082 0.000 1.232 605 F CB 1.092 40.038 39.000 -0.091 0.000 1.175 605 F HN -0.122 nan 8.300 nan 0.000 0.569 606 P HA -0.166 nan 4.420 nan 0.000 0.218 606 P C 0.411 177.762 177.300 0.085 0.000 1.149 606 P CA 1.444 64.602 63.100 0.096 0.000 0.817 606 P CB 0.229 31.973 31.700 0.074 0.000 0.785 607 Q N -0.854 119.009 119.800 0.104 0.000 2.247 607 Q HA 0.327 4.664 4.340 -0.004 0.000 0.204 607 Q C 1.299 177.370 176.000 0.119 0.000 0.872 607 Q CA 0.387 56.247 55.803 0.096 0.000 0.951 607 Q CB 0.061 28.848 28.738 0.082 0.000 1.099 607 Q HN 0.189 nan 8.270 nan 0.000 0.501 608 G N 0.972 109.839 108.800 0.112 0.000 2.634 608 G HA2 -0.422 3.536 3.960 -0.004 0.000 0.309 608 G HA3 -0.422 3.536 3.960 -0.004 0.000 0.309 608 G C 0.441 175.371 174.900 0.050 0.000 1.265 608 G CA 0.673 45.795 45.100 0.037 0.000 0.998 608 G HN 0.398 nan 8.290 nan 0.000 0.551 609 Y N 0.865 121.203 120.300 0.063 0.000 2.497 609 Y HA 0.076 4.624 4.550 -0.004 0.000 0.292 609 Y C 2.635 178.654 175.900 0.199 0.000 1.137 609 Y CA 1.702 59.880 58.100 0.129 0.000 1.285 609 Y CB -0.042 38.467 38.460 0.082 0.000 0.991 609 Y HN 0.442 nan 8.280 nan 0.000 0.556 610 D N -1.045 119.516 120.400 0.269 0.000 2.349 610 D HA -0.008 4.629 4.640 -0.004 0.000 0.224 610 D C 0.164 176.562 176.300 0.163 0.000 1.029 610 D CA 0.283 54.396 54.000 0.189 0.000 0.879 610 D CB 0.034 40.913 40.800 0.131 0.000 0.906 610 D HN 0.031 nan 8.370 nan 0.000 0.528 611 T N 0.789 115.480 114.554 0.229 0.000 2.940 611 T HA -0.039 4.309 4.350 -0.004 0.000 0.309 611 T C 0.259 175.018 174.700 0.098 0.000 1.056 611 T CA -0.076 62.131 62.100 0.178 0.000 1.137 611 T CB 1.060 70.059 68.868 0.218 0.000 0.976 611 T HN 0.092 nan 8.240 nan 0.000 0.547 612 E N 2.426 122.604 120.200 -0.037 0.000 2.316 612 E HA 0.212 4.560 4.350 -0.004 0.000 0.275 612 E C -0.543 175.892 176.600 -0.276 0.000 1.029 612 E CA -0.617 55.699 56.400 -0.141 0.000 0.871 612 E CB 0.651 30.291 29.700 -0.099 0.000 1.022 612 E HN 0.304 nan 8.360 nan 0.000 0.418 613 V N 4.297 123.942 119.914 -0.447 0.000 2.572 613 V HA 0.245 4.363 4.120 -0.004 0.000 0.291 613 V C 1.260 177.206 176.094 -0.246 0.000 1.039 613 V CA 1.214 63.212 62.300 -0.503 0.000 1.055 613 V CB 0.797 32.279 31.823 -0.568 0.000 0.969 613 V HN 1.063 nan 8.190 nan 0.000 0.482 614 G N 2.685 111.383 108.800 -0.170 0.000 2.136 614 G HA2 -0.162 3.796 3.960 -0.004 0.000 0.242 614 G HA3 -0.162 3.796 3.960 -0.004 0.000 0.242 614 G C 0.155 174.998 174.900 -0.096 0.000 0.989 614 G CA 0.302 45.338 45.100 -0.106 0.000 0.682 614 G HN 1.298 nan 8.290 nan 0.000 0.522 615 E N -0.202 119.930 120.200 -0.114 0.000 2.417 615 E HA 0.645 4.993 4.350 -0.004 0.000 0.261 615 E C 1.468 178.023 176.600 -0.075 0.000 1.000 615 E CA 1.199 57.540 56.400 -0.097 0.000 0.919 615 E CB -1.079 28.550 29.700 -0.118 0.000 0.955 615 E HN 2.287 nan 8.360 nan 0.000 0.455 616 T N 0.639 115.160 114.554 -0.056 0.000 4.040 616 T HA 0.105 4.453 4.350 -0.004 0.000 0.341 616 T C 2.264 176.943 174.700 -0.035 0.000 0.758 616 T CA 2.194 64.270 62.100 -0.040 0.000 1.893 616 T CB -2.099 66.747 68.868 -0.036 0.000 1.886 616 T HN 2.470 nan 8.240 nan 0.000 0.833 617 G N -0.447 108.330 108.800 -0.039 0.000 2.176 617 G HA2 -0.167 3.791 3.960 -0.004 0.000 0.253 617 G HA3 -0.167 3.791 3.960 -0.004 0.000 0.253 617 G C 0.064 174.948 174.900 -0.028 0.000 0.979 617 G CA 0.685 45.767 45.100 -0.031 0.000 0.641 617 G HN 1.742 nan 8.290 nan 0.000 0.530 618 N N 1.626 120.305 118.700 -0.034 0.000 2.406 618 N HA 0.219 4.957 4.740 -0.004 0.000 0.265 618 N C 1.712 177.215 175.510 -0.012 0.000 1.203 618 N CA 0.502 53.539 53.050 -0.021 0.000 0.945 618 N CB 0.391 38.858 38.487 -0.034 0.000 1.165 618 N HN 0.643 nan 8.380 nan 0.000 0.485 619 Q N 4.108 123.906 119.800 -0.004 0.000 2.360 619 Q HA 0.147 4.484 4.340 -0.004 0.000 0.202 619 Q C 0.217 176.227 176.000 0.017 0.000 0.915 619 Q CA -0.186 55.616 55.803 -0.001 0.000 0.943 619 Q CB -0.094 28.638 28.738 -0.010 0.000 1.064 619 Q HN 0.646 nan 8.270 nan 0.000 0.511 620 L N 0.864 122.105 121.223 0.029 0.000 0.598 620 L HA -0.235 4.103 4.340 -0.004 0.000 0.356 620 L C 0.223 177.063 176.870 -0.050 0.000 1.008 620 L CA 0.741 55.583 54.840 0.004 0.000 1.223 620 L CB -1.230 40.850 42.059 0.036 0.000 0.045 620 L HN 0.509 nan 8.230 nan 0.000 0.093 621 S N -0.152 115.476 115.700 -0.119 0.000 2.632 621 S HA 0.509 4.977 4.470 -0.004 0.000 0.267 621 S C 1.153 175.702 174.600 -0.085 0.000 1.276 621 S CA -0.161 57.978 58.200 -0.103 0.000 0.998 621 S CB 1.557 64.678 63.200 -0.132 0.000 0.953 621 S HN 1.008 nan 8.310 nan 0.000 0.547 622 G N 0.953 109.720 108.800 -0.055 0.000 2.440 622 G HA2 -0.037 3.921 3.960 -0.004 0.000 0.218 622 G HA3 -0.037 3.921 3.960 -0.004 0.000 0.218 622 G C 1.317 176.199 174.900 -0.031 0.000 1.154 622 G CA 0.658 45.739 45.100 -0.032 0.000 0.767 622 G HN 1.032 nan 8.290 nan 0.000 0.552 623 G N -0.150 108.621 108.800 -0.049 0.000 2.421 623 G HA2 -0.088 3.870 3.960 -0.004 0.000 0.217 623 G HA3 -0.088 3.870 3.960 -0.004 0.000 0.217 623 G C 1.789 176.663 174.900 -0.044 0.000 1.143 623 G CA 0.941 46.019 45.100 -0.036 0.000 0.784 623 G HN 0.508 nan 8.290 nan 0.000 0.541 624 Q N -0.110 119.597 119.800 -0.156 0.000 2.079 624 Q HA -0.007 4.330 4.340 -0.004 0.000 0.200 624 Q C 2.827 178.831 176.000 0.006 0.000 0.974 624 Q CA 0.850 56.473 55.803 -0.300 0.000 0.840 624 Q CB -0.121 28.071 28.738 -0.911 0.000 0.898 624 Q HN 0.379 nan 8.270 nan 0.000 0.430 625 R N 0.300 120.810 120.500 0.017 0.000 2.083 625 R HA -0.201 4.137 4.340 -0.004 0.000 0.237 625 R C 2.313 178.680 176.300 0.112 0.000 1.137 625 R CA 1.527 57.688 56.100 0.103 0.000 0.951 625 R CB -0.237 30.095 30.300 0.053 0.000 0.851 625 R HN 0.179 nan 8.270 nan 0.000 0.434 626 Q N 0.677 120.519 119.800 0.070 0.000 2.124 626 Q HA -0.092 4.245 4.340 -0.004 0.000 0.202 626 Q C 1.915 177.971 176.000 0.094 0.000 0.977 626 Q CA 1.941 57.783 55.803 0.065 0.000 0.850 626 Q CB -0.222 28.538 28.738 0.036 0.000 0.901 626 Q HN 0.359 nan 8.270 nan 0.000 0.429 627 A N -0.752 122.145 122.820 0.127 0.000 1.933 627 A HA -0.130 4.187 4.320 -0.004 0.000 0.218 627 A C 2.227 179.927 177.584 0.193 0.000 1.175 627 A CA 1.641 53.776 52.037 0.163 0.000 0.628 627 A CB -0.726 18.410 19.000 0.228 0.000 0.814 627 A HN 0.273 nan 8.150 nan 0.000 0.444 628 V N -0.296 119.770 119.914 0.253 0.000 2.358 628 V HA -0.199 3.919 4.120 -0.004 0.000 0.246 628 V C 3.029 179.231 176.094 0.180 0.000 1.047 628 V CA 1.822 64.279 62.300 0.263 0.000 1.035 628 V CB -1.201 30.849 31.823 0.379 0.000 0.658 628 V HN 0.602 nan 8.190 nan 0.000 0.452 629 A N -0.268 122.636 122.820 0.140 0.000 1.933 629 A HA -0.174 4.143 4.320 -0.004 0.000 0.218 629 A C 2.158 179.793 177.584 0.086 0.000 1.175 629 A CA 1.886 53.982 52.037 0.099 0.000 0.628 629 A CB -0.545 18.498 19.000 0.072 0.000 0.814 629 A HN 0.431 nan 8.150 nan 0.000 0.444 630 L N -0.219 121.051 121.223 0.079 0.000 2.046 630 L HA -0.092 4.245 4.340 -0.004 0.000 0.208 630 L C 2.750 179.666 176.870 0.076 0.000 1.077 630 L CA 2.102 56.976 54.840 0.056 0.000 0.747 630 L CB -0.690 41.392 42.059 0.038 0.000 0.896 630 L HN 0.355 nan 8.230 nan 0.000 0.432 631 A N -0.648 122.235 122.820 0.106 0.000 1.933 631 A HA -0.260 4.058 4.320 -0.004 0.000 0.218 631 A C 2.518 180.176 177.584 0.123 0.000 1.175 631 A CA 1.810 53.919 52.037 0.120 0.000 0.628 631 A CB -0.657 18.431 19.000 0.147 0.000 0.814 631 A HN 0.502 nan 8.150 nan 0.000 0.444 632 R N -0.397 120.178 120.500 0.124 0.000 2.081 632 R HA -0.097 4.240 4.340 -0.004 0.000 0.235 632 R C 2.267 178.632 176.300 0.108 0.000 1.131 632 R CA 1.483 57.655 56.100 0.120 0.000 0.960 632 R CB -0.385 29.987 30.300 0.120 0.000 0.856 632 R HN 0.432 nan 8.270 nan 0.000 0.436 633 A N 0.944 123.824 122.820 0.100 0.000 1.898 633 A HA -0.070 4.247 4.320 -0.004 0.000 0.216 633 A C 2.193 179.874 177.584 0.162 0.000 1.181 633 A CA 0.968 53.068 52.037 0.105 0.000 0.620 633 A CB -0.433 18.612 19.000 0.075 0.000 0.819 633 A HN 0.334 nan 8.150 nan 0.000 0.442 634 L N -0.832 120.492 121.223 0.168 0.000 2.093 634 L HA -0.096 4.242 4.340 -0.004 0.000 0.208 634 L C 2.463 179.487 176.870 0.256 0.000 1.085 634 L CA 1.256 56.266 54.840 0.283 0.000 0.755 634 L CB -0.345 41.830 42.059 0.194 0.000 0.904 634 L HN 0.460 nan 8.230 nan 0.000 0.435 635 I N -0.317 120.345 120.570 0.154 0.000 2.676 635 I HA -0.219 3.949 4.170 -0.004 0.000 0.259 635 I C 2.524 178.680 176.117 0.065 0.000 1.194 635 I CA 0.829 62.188 61.300 0.099 0.000 1.473 635 I CB -0.094 37.954 38.000 0.080 0.000 1.096 635 I HN 0.214 nan 8.210 nan 0.000 0.443 636 R N 1.223 121.768 120.500 0.075 0.000 2.189 636 R HA -0.061 4.276 4.340 -0.004 0.000 0.223 636 R C 0.240 176.534 176.300 -0.009 0.000 1.092 636 R CA 0.329 56.449 56.100 0.032 0.000 0.989 636 R CB -0.299 30.024 30.300 0.037 0.000 0.876 636 R HN 0.278 nan 8.270 nan 0.000 0.457 637 K N 0.906 121.305 120.400 -0.001 0.000 3.689 637 K HA -0.121 4.196 4.320 -0.004 0.000 0.276 637 K C -2.369 174.127 176.600 -0.173 0.000 0.932 637 K CA 0.179 56.361 56.287 -0.175 0.000 0.758 637 K CB -1.078 31.285 32.500 -0.229 0.000 1.500 637 K HN 0.311 nan 8.250 nan 0.000 0.448 638 P HA 0.064 nan 4.420 nan 0.000 0.274 638 P C 0.485 177.735 177.300 -0.084 0.000 1.237 638 P CA -0.350 62.720 63.100 -0.051 0.000 0.793 638 P CB 0.724 32.451 31.700 0.044 0.000 0.977 639 R N 0.448 120.892 120.500 -0.093 0.000 2.115 639 R HA 0.043 4.381 4.340 -0.004 0.000 0.226 639 R C 0.561 176.866 176.300 0.009 0.000 1.100 639 R CA 0.724 56.783 56.100 -0.069 0.000 0.980 639 R CB -1.060 29.192 30.300 -0.081 0.000 0.875 639 R HN 0.404 nan 8.270 nan 0.000 0.445 640 L N 1.055 122.290 121.223 0.020 0.000 2.343 640 L HA 0.438 4.776 4.340 -0.004 0.000 0.278 640 L C -1.396 175.535 176.870 0.102 0.000 0.996 640 L CA -1.095 53.781 54.840 0.061 0.000 0.831 640 L CB 1.561 43.629 42.059 0.015 0.000 1.232 640 L HN -0.133 nan 8.230 nan 0.000 0.413 641 L N 6.473 127.785 121.223 0.150 0.000 2.313 641 L HA 0.661 4.999 4.340 -0.004 0.000 0.283 641 L C -1.094 175.791 176.870 0.026 0.000 1.013 641 L CA -0.040 54.867 54.840 0.112 0.000 0.816 641 L CB 1.334 43.464 42.059 0.118 0.000 1.236 641 L HN 0.579 nan 8.230 nan 0.000 0.419 642 I N 6.310 126.888 120.570 0.012 0.000 2.382 642 I HA 0.341 4.509 4.170 -0.004 0.000 0.286 642 I C -0.823 175.278 176.117 -0.027 0.000 1.002 642 I CA -0.380 60.914 61.300 -0.009 0.000 1.135 642 I CB 1.414 39.421 38.000 0.011 0.000 1.288 642 I HN 0.428 nan 8.210 nan 0.000 0.448 643 L N 5.757 126.947 121.223 -0.055 0.000 2.283 643 L HA 0.356 4.693 4.340 -0.004 0.000 0.281 643 L C -0.433 176.406 176.870 -0.051 0.000 1.033 643 L CA -0.385 54.420 54.840 -0.059 0.000 0.848 643 L CB 0.882 42.887 42.059 -0.090 0.000 1.226 643 L HN 0.518 nan 8.230 nan 0.000 0.429 644 D N 5.022 125.404 120.400 -0.031 0.000 2.479 644 D HA 0.107 4.745 4.640 -0.004 0.000 0.218 644 D C 0.380 176.666 176.300 -0.024 0.000 1.131 644 D CA -0.023 53.959 54.000 -0.030 0.000 0.916 644 D CB 0.462 41.257 40.800 -0.008 0.000 1.022 644 D HN 0.473 nan 8.370 nan 0.000 0.515 645 Q N 1.414 121.190 119.800 -0.040 0.000 2.435 645 Q HA -0.272 4.065 4.340 -0.004 0.000 0.286 645 Q C 0.620 176.615 176.000 -0.009 0.000 1.229 645 Q CA 0.719 56.509 55.803 -0.022 0.000 0.884 645 Q CB -1.556 27.183 28.738 0.002 0.000 1.245 645 Q HN 0.527 nan 8.270 nan 0.000 0.488 646 A N 0.004 122.813 122.820 -0.019 0.000 2.206 646 A HA 0.006 4.324 4.320 -0.004 0.000 0.211 646 A C 1.897 179.474 177.584 -0.010 0.000 1.158 646 A CA 1.292 53.321 52.037 -0.012 0.000 0.761 646 A CB 0.050 19.038 19.000 -0.021 0.000 0.801 646 A HN 0.588 nan 8.150 nan 0.000 0.473 647 T N -3.742 110.803 114.554 -0.014 0.000 3.040 647 T HA 0.066 4.414 4.350 -0.004 0.000 0.266 647 T C 1.623 176.322 174.700 -0.001 0.000 1.005 647 T CA 0.824 62.918 62.100 -0.010 0.000 0.906 647 T CB -0.364 68.493 68.868 -0.019 0.000 1.082 647 T HN 0.450 nan 8.240 nan 0.000 0.531 648 S N 1.839 117.541 115.700 0.003 0.000 2.423 648 S HA 0.129 4.597 4.470 -0.004 0.000 0.231 648 S C 2.257 176.860 174.600 0.005 0.000 1.014 648 S CA 0.608 58.813 58.200 0.009 0.000 0.965 648 S CB -0.683 62.529 63.200 0.020 0.000 0.785 648 S HN 0.666 nan 8.310 nan 0.000 0.495 649 A N 1.039 123.861 122.820 0.004 0.000 2.119 649 A HA 0.415 4.732 4.320 -0.004 0.000 0.216 649 A C 0.967 178.550 177.584 -0.002 0.000 1.152 649 A CA 0.050 52.087 52.037 0.000 0.000 0.708 649 A CB -0.426 18.575 19.000 0.001 0.000 0.805 649 A HN 0.543 nan 8.150 nan 0.000 0.460 650 L N 1.568 122.792 121.223 0.003 0.000 2.371 650 L HA 0.229 4.566 4.340 -0.004 0.000 0.272 650 L C 0.138 177.008 176.870 0.001 0.000 1.124 650 L CA -0.866 53.977 54.840 0.005 0.000 0.816 650 L CB 0.703 42.767 42.059 0.009 0.000 1.129 650 L HN 0.438 nan 8.230 nan 0.000 0.448 651 D N 1.743 122.144 120.400 0.001 0.000 2.369 651 D HA 0.127 4.765 4.640 -0.004 0.000 0.241 651 D C 0.964 177.265 176.300 0.001 0.000 1.271 651 D CA 0.028 54.027 54.000 -0.002 0.000 0.942 651 D CB 0.791 41.589 40.800 -0.003 0.000 1.129 651 D HN 0.528 nan 8.370 nan 0.000 0.476 652 A N 0.500 123.319 122.820 -0.002 0.000 1.883 652 A HA -0.043 4.275 4.320 -0.004 0.000 0.217 652 A C 2.159 179.743 177.584 0.001 0.000 1.186 652 A CA 2.272 54.307 52.037 -0.002 0.000 0.624 652 A CB -1.664 17.333 19.000 -0.005 0.000 0.822 652 A HN 0.703 nan 8.150 nan 0.000 0.444 653 G N -0.251 108.551 108.800 0.003 0.000 2.421 653 G HA2 -0.273 3.685 3.960 -0.004 0.000 0.216 653 G HA3 -0.273 3.685 3.960 -0.004 0.000 0.216 653 G C 1.427 176.333 174.900 0.011 0.000 1.171 653 G CA 1.098 46.202 45.100 0.007 0.000 0.775 653 G HN 0.536 nan 8.290 nan 0.000 0.543 654 N N 0.198 118.907 118.700 0.014 0.000 2.142 654 N HA -0.081 4.656 4.740 -0.004 0.000 0.186 654 N C 2.183 177.700 175.510 0.011 0.000 1.023 654 N CA 1.092 54.154 53.050 0.020 0.000 0.852 654 N CB -0.454 38.050 38.487 0.029 0.000 0.998 654 N HN 0.500 nan 8.380 nan 0.000 0.424 655 Q N 0.145 119.949 119.800 0.006 0.000 2.050 655 Q HA -0.111 4.226 4.340 -0.004 0.000 0.202 655 Q C 1.965 177.968 176.000 0.004 0.000 0.980 655 Q CA 1.031 56.835 55.803 0.001 0.000 0.840 655 Q CB -0.098 28.640 28.738 -0.000 0.000 0.898 655 Q HN 0.187 nan 8.270 nan 0.000 0.424 656 L N 0.784 122.010 121.223 0.006 0.000 2.046 656 L HA -0.166 4.172 4.340 -0.004 0.000 0.208 656 L C 2.322 179.201 176.870 0.016 0.000 1.077 656 L CA 1.860 56.705 54.840 0.009 0.000 0.747 656 L CB -0.521 41.540 42.059 0.003 0.000 0.896 656 L HN 0.126 nan 8.230 nan 0.000 0.432 657 R N -1.244 119.263 120.500 0.013 0.000 2.096 657 R HA -0.116 4.221 4.340 -0.004 0.000 0.235 657 R C 2.097 178.401 176.300 0.006 0.000 1.127 657 R CA 1.643 57.752 56.100 0.015 0.000 0.968 657 R CB -0.201 30.109 30.300 0.017 0.000 0.861 657 R HN 0.352 nan 8.270 nan 0.000 0.440 658 V N 0.926 120.835 119.914 -0.009 0.000 2.358 658 V HA -0.252 3.866 4.120 -0.004 0.000 0.246 658 V C 2.273 178.330 176.094 -0.062 0.000 1.047 658 V CA 1.778 64.049 62.300 -0.050 0.000 1.035 658 V CB -0.456 31.332 31.823 -0.059 0.000 0.658 658 V HN 0.436 nan 8.190 nan 0.000 0.452 659 Q N -0.431 119.371 119.800 0.003 0.000 2.084 659 Q HA -0.193 4.145 4.340 -0.004 0.000 0.202 659 Q C 2.528 178.629 176.000 0.168 0.000 0.978 659 Q CA 1.511 57.374 55.803 0.101 0.000 0.844 659 Q CB -0.219 28.611 28.738 0.154 0.000 0.898 659 Q HN 0.585 nan 8.270 nan 0.000 0.426 660 R N 0.267 120.827 120.500 0.101 0.000 2.091 660 R HA -0.183 4.155 4.340 -0.004 0.000 0.238 660 R C 2.355 178.708 176.300 0.088 0.000 1.136 660 R CA 1.165 57.326 56.100 0.101 0.000 0.959 660 R CB -0.559 29.776 30.300 0.059 0.000 0.856 660 R HN 0.183 nan 8.270 nan 0.000 0.437 661 L N 1.332 122.575 121.223 0.032 0.000 1.990 661 L HA -0.191 4.147 4.340 -0.004 0.000 0.213 661 L C 2.093 178.953 176.870 -0.016 0.000 1.072 661 L CA 1.752 56.605 54.840 0.023 0.000 0.755 661 L CB -0.472 41.564 42.059 -0.037 0.000 0.889 661 L HN 0.139 nan 8.230 nan 0.000 0.432 662 L N -2.128 118.976 121.223 -0.199 0.000 2.093 662 L HA -0.228 4.110 4.340 -0.004 0.000 0.208 662 L C 2.306 179.071 176.870 -0.176 0.000 1.085 662 L CA 1.284 55.917 54.840 -0.345 0.000 0.755 662 L CB -0.610 41.105 42.059 -0.574 0.000 0.904 662 L HN 0.292 nan 8.230 nan 0.000 0.435 663 Y N -0.572 119.746 120.300 0.031 0.000 2.490 663 Y HA -0.028 4.519 4.550 -0.004 0.000 0.285 663 Y C 2.274 178.237 175.900 0.105 0.000 1.117 663 Y CA 0.554 58.702 58.100 0.080 0.000 1.262 663 Y CB 0.191 38.661 38.460 0.015 0.000 1.043 663 Y HN 0.170 nan 8.280 nan 0.000 0.553 664 E N -0.659 119.675 120.200 0.223 0.000 2.364 664 E HA 0.063 4.410 4.350 -0.004 0.000 0.203 664 E C 0.700 177.385 176.600 0.142 0.000 0.888 664 E CA 0.344 56.842 56.400 0.163 0.000 0.989 664 E CB 0.230 30.004 29.700 0.124 0.000 0.985 664 E HN 0.170 nan 8.360 nan 0.000 0.499 665 S N 1.626 117.426 115.700 0.166 0.000 2.564 665 S HA 0.092 4.559 4.470 -0.004 0.000 0.278 665 S C -1.949 172.734 174.600 0.138 0.000 1.333 665 S CA -1.194 57.102 58.200 0.161 0.000 1.048 665 S CB 1.126 64.462 63.200 0.227 0.000 0.900 665 S HN -0.214 nan 8.310 nan 0.000 0.505 666 P HA -0.154 nan 4.420 nan 0.000 0.217 666 P C 1.667 178.964 177.300 -0.006 0.000 1.150 666 P CA 1.268 64.390 63.100 0.037 0.000 0.832 666 P CB -0.054 31.654 31.700 0.014 0.000 0.787 667 E N -0.748 119.421 120.200 -0.053 0.000 2.110 667 E HA -0.201 4.146 4.350 -0.004 0.000 0.193 667 E C 1.634 178.018 176.600 -0.361 0.000 0.988 667 E CA 1.311 57.571 56.400 -0.235 0.000 0.804 667 E CB -1.342 28.156 29.700 -0.336 0.000 0.745 667 E HN 0.379 nan 8.360 nan 0.000 0.458 668 W N 1.223 122.519 121.300 -0.006 0.000 2.905 668 W HA 0.341 5.000 4.660 -0.003 0.000 0.251 668 W C 2.555 179.070 176.519 -0.007 0.000 1.305 668 W CA 0.485 57.821 57.345 -0.015 0.000 1.465 668 W CB 0.086 29.527 29.460 -0.031 0.000 1.122 668 W HN 0.184 nan 8.180 nan 0.000 0.659 669 A N 0.219 123.128 122.820 0.148 0.000 2.019 669 A HA -0.212 4.106 4.320 -0.004 0.000 0.219 669 A C 2.016 179.635 177.584 0.058 0.000 1.164 669 A CA 2.119 54.217 52.037 0.102 0.000 0.644 669 A CB -0.885 18.157 19.000 0.070 0.000 0.805 669 A HN 0.217 nan 8.150 nan 0.000 0.449 670 S N -1.406 114.304 115.700 0.017 0.000 2.556 670 S HA 0.275 4.742 4.470 -0.004 0.000 0.216 670 S C 0.760 175.366 174.600 0.011 0.000 0.970 670 S CA -0.574 57.626 58.200 0.001 0.000 0.912 670 S CB 0.096 63.276 63.200 -0.034 0.000 0.790 670 S HN 0.518 nan 8.310 nan 0.000 0.504 671 R N 0.868 121.394 120.500 0.043 0.000 2.674 671 R HA 0.557 4.895 4.340 -0.004 0.000 0.266 671 R C -0.765 175.626 176.300 0.152 0.000 1.016 671 R CA -0.455 55.691 56.100 0.077 0.000 1.062 671 R CB 0.886 31.214 30.300 0.047 0.000 1.142 671 R HN 0.082 nan 8.270 nan 0.000 0.517 672 T N 1.369 116.006 114.554 0.139 0.000 2.767 672 T HA 0.356 4.704 4.350 -0.004 0.000 0.284 672 T C -0.550 174.231 174.700 0.135 0.000 0.973 672 T CA -0.527 61.648 62.100 0.124 0.000 0.996 672 T CB 1.177 70.096 68.868 0.084 0.000 0.927 672 T HN 0.122 nan 8.240 nan 0.000 0.456 673 V N 4.589 124.560 119.914 0.095 0.000 2.531 673 V HA 0.491 4.609 4.120 -0.004 0.000 0.301 673 V C -0.669 175.422 176.094 -0.004 0.000 1.034 673 V CA -0.906 61.409 62.300 0.024 0.000 0.865 673 V CB 1.769 33.554 31.823 -0.065 0.000 0.995 673 V HN 0.694 nan 8.190 nan 0.000 0.424 674 L N 6.117 127.325 121.223 -0.026 0.000 2.305 674 L HA 0.692 5.029 4.340 -0.004 0.000 0.284 674 L C -0.879 175.943 176.870 -0.081 0.000 1.013 674 L CA -0.331 54.476 54.840 -0.055 0.000 0.819 674 L CB 1.429 43.454 42.059 -0.058 0.000 1.227 674 L HN 0.650 nan 8.230 nan 0.000 0.417 675 L N 6.954 128.122 121.223 -0.091 0.000 2.301 675 L HA 0.576 4.913 4.340 -0.004 0.000 0.278 675 L C -0.934 175.872 176.870 -0.106 0.000 1.022 675 L CA -0.019 54.765 54.840 -0.094 0.000 0.854 675 L CB 0.714 42.724 42.059 -0.082 0.000 1.226 675 L HN 0.524 nan 8.230 nan 0.000 0.429 676 I N 4.403 124.906 120.570 -0.113 0.000 2.342 676 I HA 0.496 4.664 4.170 -0.004 0.000 0.291 676 I C 0.338 176.366 176.117 -0.149 0.000 1.010 676 I CA -0.040 61.172 61.300 -0.147 0.000 1.308 676 I CB 1.391 39.310 38.000 -0.136 0.000 1.400 676 I HN 0.636 nan 8.210 nan 0.000 0.488 677 T N 3.736 118.169 114.554 -0.202 0.000 2.886 677 T HA 0.297 4.645 4.350 -0.004 0.000 0.330 677 T C 0.010 174.554 174.700 -0.261 0.000 1.488 677 T CA -0.526 61.471 62.100 -0.171 0.000 1.054 677 T CB 0.974 69.800 68.868 -0.070 0.000 1.348 677 T HN 0.597 nan 8.240 nan 0.000 0.489 678 H N 1.873 120.929 119.070 -0.024 0.000 2.586 678 H HA 0.260 4.813 4.556 -0.004 0.000 0.273 678 H C 0.234 175.559 175.328 -0.004 0.000 0.997 678 H CA 0.117 56.154 56.048 -0.018 0.000 1.177 678 H CB 0.697 30.446 29.762 -0.021 0.000 1.471 678 H HN 0.471 nan 8.280 nan 0.000 0.538 679 Q N 1.273 121.121 119.800 0.078 0.000 2.361 679 Q HA 0.214 4.551 4.340 -0.004 0.000 0.250 679 Q C 1.677 177.702 176.000 0.042 0.000 1.023 679 Q CA -0.193 55.640 55.803 0.050 0.000 0.915 679 Q CB 1.549 30.303 28.738 0.027 0.000 1.238 679 Q HN 0.269 nan 8.270 nan 0.000 0.451 680 L N 2.173 123.422 121.223 0.043 0.000 2.079 680 L HA -0.237 4.100 4.340 -0.004 0.000 0.210 680 L C 2.461 179.344 176.870 0.022 0.000 1.081 680 L CA 2.680 57.549 54.840 0.049 0.000 0.752 680 L CB -1.818 40.250 42.059 0.016 0.000 0.896 680 L HN 0.812 nan 8.230 nan 0.000 0.433 681 S N -0.915 114.780 115.700 -0.008 0.000 2.399 681 S HA -0.137 4.331 4.470 -0.004 0.000 0.231 681 S C 2.106 176.683 174.600 -0.038 0.000 1.022 681 S CA 1.478 59.654 58.200 -0.039 0.000 0.983 681 S CB -0.685 62.493 63.200 -0.036 0.000 0.803 681 S HN 0.704 nan 8.310 nan 0.000 0.480 682 L N 1.203 122.421 121.223 -0.009 0.000 2.072 682 L HA 0.064 4.402 4.340 -0.004 0.000 0.205 682 L C 3.235 180.114 176.870 0.016 0.000 1.079 682 L CA 1.076 55.919 54.840 0.004 0.000 0.752 682 L CB -1.051 41.014 42.059 0.010 0.000 0.906 682 L HN 0.445 nan 8.230 nan 0.000 0.436 683 A N 0.239 123.082 122.820 0.037 0.000 1.883 683 A HA -0.279 4.038 4.320 -0.004 0.000 0.217 683 A C 2.246 179.867 177.584 0.062 0.000 1.186 683 A CA 1.951 54.030 52.037 0.070 0.000 0.624 683 A CB -0.628 18.470 19.000 0.164 0.000 0.822 683 A HN 0.480 nan 8.150 nan 0.000 0.444 684 E N -0.407 119.813 120.200 0.033 0.000 2.171 684 E HA -0.267 4.080 4.350 -0.004 0.000 0.197 684 E C 2.250 178.772 176.600 -0.131 0.000 0.997 684 E CA 1.662 57.997 56.400 -0.107 0.000 0.810 684 E CB -0.194 29.300 29.700 -0.344 0.000 0.738 684 E HN 0.579 nan 8.360 nan 0.000 0.467 685 R N 0.474 120.890 120.500 -0.140 0.000 2.240 685 R HA 0.350 4.688 4.340 -0.004 0.000 0.203 685 R C 1.118 177.277 176.300 -0.235 0.000 1.011 685 R CA 0.857 56.803 56.100 -0.256 0.000 1.007 685 R CB -0.796 29.280 30.300 -0.374 0.000 0.911 685 R HN 0.281 nan 8.270 nan 0.000 0.468 686 A N 0.250 123.042 122.820 -0.047 0.000 2.445 686 A HA 0.341 4.658 4.320 -0.004 0.000 0.242 686 A C 0.616 178.199 177.584 -0.002 0.000 1.075 686 A CA 0.142 52.196 52.037 0.027 0.000 0.777 686 A CB -0.035 18.994 19.000 0.048 0.000 1.013 686 A HN 0.697 nan 8.150 nan 0.000 0.493 687 H N -0.696 118.499 119.070 0.209 0.000 2.457 687 H HA 0.023 4.577 4.556 -0.003 0.000 0.294 687 H C 0.382 175.824 175.328 0.190 0.000 1.064 687 H CA 2.030 58.181 56.048 0.170 0.000 1.330 687 H CB 0.076 29.939 29.762 0.170 0.000 1.395 687 H HN 0.813 nan 8.280 nan 0.000 0.541 688 H N -1.084 118.073 119.070 0.146 0.000 2.996 688 H HA 0.446 4.999 4.556 -0.004 0.000 0.368 688 H C -1.580 173.751 175.328 0.004 0.000 1.185 688 H CA -0.867 55.224 56.048 0.072 0.000 1.160 688 H CB 1.113 30.939 29.762 0.106 0.000 1.820 688 H HN -0.047 nan 8.280 nan 0.000 0.547 689 I N 4.905 125.152 120.570 -0.538 0.000 2.498 689 I HA 0.286 4.453 4.170 -0.004 0.000 0.290 689 I C -0.829 175.017 176.117 -0.451 0.000 1.032 689 I CA -0.722 60.344 61.300 -0.391 0.000 1.073 689 I CB 1.906 39.670 38.000 -0.393 0.000 1.251 689 I HN 0.294 nan 8.210 nan 0.000 0.426 690 L N 5.819 126.878 121.223 -0.274 0.000 2.287 690 L HA 0.432 4.770 4.340 -0.004 0.000 0.287 690 L C -0.844 175.961 176.870 -0.110 0.000 1.022 690 L CA -0.475 54.244 54.840 -0.202 0.000 0.814 690 L CB 1.355 43.232 42.059 -0.304 0.000 1.217 690 L HN 0.450 nan 8.230 nan 0.000 0.420 691 F N 4.656 124.528 119.950 -0.130 0.000 2.371 691 F HA 0.408 4.932 4.527 -0.005 0.000 0.363 691 F C -0.387 175.394 175.800 -0.031 0.000 1.122 691 F CA -0.564 57.407 58.000 -0.049 0.000 1.129 691 F CB 1.017 40.022 39.000 0.008 0.000 1.173 691 F HN 0.266 nan 8.300 nan 0.000 0.489 692 L N 7.120 128.172 121.223 -0.285 0.000 2.275 692 L HA 0.448 4.785 4.340 -0.004 0.000 0.288 692 L C -0.889 175.919 176.870 -0.103 0.000 1.046 692 L CA -0.126 54.636 54.840 -0.130 0.000 0.805 692 L CB 0.787 42.748 42.059 -0.164 0.000 1.193 692 L HN 0.611 nan 8.230 nan 0.000 0.426 693 K N 3.932 124.381 120.400 0.082 0.000 2.507 693 K HA 0.325 4.643 4.320 -0.004 0.000 0.251 693 K C -0.501 176.158 176.600 0.097 0.000 0.943 693 K CA -0.425 55.935 56.287 0.121 0.000 0.794 693 K CB 1.095 33.748 32.500 0.255 0.000 1.188 693 K HN 0.679 nan 8.250 nan 0.000 0.428 694 E N 2.095 122.342 120.200 0.077 0.000 2.328 694 E HA -0.272 4.075 4.350 -0.004 0.000 0.233 694 E C 0.367 177.015 176.600 0.080 0.000 1.219 694 E CA 0.744 57.188 56.400 0.074 0.000 0.717 694 E CB -1.466 28.278 29.700 0.073 0.000 1.210 694 E HN 1.127 nan 8.360 nan 0.000 0.381 695 G N -0.754 108.094 108.800 0.080 0.000 2.148 695 G HA2 -0.350 3.607 3.960 -0.004 0.000 0.254 695 G HA3 -0.350 3.607 3.960 -0.004 0.000 0.254 695 G C 0.061 175.029 174.900 0.114 0.000 0.981 695 G CA 0.444 45.604 45.100 0.099 0.000 0.670 695 G HN 0.535 nan 8.290 nan 0.000 0.528 696 S N -1.449 114.315 115.700 0.106 0.000 2.541 696 S HA 0.600 5.067 4.470 -0.004 0.000 0.280 696 S C 0.042 174.716 174.600 0.123 0.000 1.112 696 S CA -0.305 57.968 58.200 0.123 0.000 0.925 696 S CB 1.962 65.229 63.200 0.112 0.000 1.067 696 S HN 0.831 nan 8.310 nan 0.000 0.479 697 V N 4.680 124.679 119.914 0.141 0.000 2.415 697 V HA 0.074 4.192 4.120 -0.004 0.000 0.267 697 V C 1.475 177.653 176.094 0.141 0.000 1.042 697 V CA -0.089 62.292 62.300 0.136 0.000 1.000 697 V CB -0.211 31.703 31.823 0.150 0.000 1.015 697 V HN 1.111 nan 8.190 nan 0.000 0.478 698 C N 2.254 121.653 119.300 0.165 0.000 2.551 698 C HA 0.357 4.815 4.460 -0.004 0.000 0.277 698 C C 0.716 175.760 174.990 0.089 0.000 1.349 698 C CA 0.093 59.188 59.018 0.127 0.000 1.750 698 C CB -1.080 26.742 27.740 0.136 0.000 2.058 698 C HN 0.902 nan 8.230 nan 0.000 0.518 699 E N 1.107 121.370 120.200 0.105 0.000 2.412 699 E HA 0.603 4.950 4.350 -0.004 0.000 0.279 699 E C -1.716 174.904 176.600 0.033 0.000 0.984 699 E CA -0.581 55.845 56.400 0.045 0.000 0.788 699 E CB 1.089 30.774 29.700 -0.025 0.000 1.277 699 E HN 0.684 nan 8.360 nan 0.000 0.455 700 Q N 0.516 120.304 119.800 -0.020 0.000 2.578 700 Q HA 0.732 5.070 4.340 -0.004 0.000 0.284 700 Q C -0.546 175.368 176.000 -0.143 0.000 0.960 700 Q CA -0.754 54.973 55.803 -0.126 0.000 0.809 700 Q CB 2.206 30.941 28.738 -0.006 0.000 1.462 700 Q HN 1.091 nan 8.270 nan 0.000 0.392 701 G N 0.446 109.004 108.800 -0.404 0.000 2.362 701 G HA2 0.259 4.217 3.960 -0.004 0.000 0.288 701 G HA3 0.259 4.217 3.960 -0.004 0.000 0.288 701 G C -0.598 174.169 174.900 -0.222 0.000 1.305 701 G CA -0.268 44.739 45.100 -0.156 0.000 0.910 701 G HN 1.148 nan 8.290 nan 0.000 0.518 702 T N -2.664 111.867 114.554 -0.038 0.000 2.766 702 T HA 0.343 4.691 4.350 -0.004 0.000 0.295 702 T C 1.384 176.034 174.700 -0.083 0.000 1.024 702 T CA 1.212 63.301 62.100 -0.019 0.000 1.018 702 T CB 1.098 70.000 68.868 0.057 0.000 1.002 702 T HN 1.154 nan 8.240 nan 0.000 0.532 703 H N 0.564 119.575 119.070 -0.099 0.000 2.290 703 H HA -0.040 4.514 4.556 -0.004 0.000 0.298 703 H C 1.890 177.247 175.328 0.048 0.000 1.087 703 H CA 2.231 58.265 56.048 -0.023 0.000 1.291 703 H CB -0.505 29.302 29.762 0.075 0.000 1.369 703 H HN 0.537 nan 8.280 nan 0.000 0.492 704 L N -0.043 121.199 121.223 0.033 0.000 2.042 704 L HA -0.227 4.110 4.340 -0.004 0.000 0.210 704 L C 2.737 179.574 176.870 -0.055 0.000 1.076 704 L CA 1.694 56.522 54.840 -0.019 0.000 0.749 704 L CB -0.495 41.597 42.059 0.054 0.000 0.893 704 L HN 0.462 nan 8.230 nan 0.000 0.432 705 Q N -0.270 119.506 119.800 -0.040 0.000 2.084 705 Q HA -0.178 4.159 4.340 -0.004 0.000 0.202 705 Q C 2.362 178.323 176.000 -0.065 0.000 0.978 705 Q CA 1.311 57.091 55.803 -0.038 0.000 0.844 705 Q CB -0.104 28.623 28.738 -0.018 0.000 0.898 705 Q HN 0.508 nan 8.270 nan 0.000 0.426 706 L N -0.304 120.849 121.223 -0.117 0.000 2.156 706 L HA -0.134 4.204 4.340 -0.004 0.000 0.208 706 L C 2.336 179.203 176.870 -0.004 0.000 1.095 706 L CA 0.401 55.182 54.840 -0.098 0.000 0.770 706 L CB -0.257 41.626 42.059 -0.292 0.000 0.914 706 L HN 0.355 nan 8.230 nan 0.000 0.439 707 M N -0.418 119.145 119.600 -0.062 0.000 2.099 707 M HA -0.226 4.251 4.480 -0.004 0.000 0.262 707 M C 2.168 178.435 176.300 -0.055 0.000 1.067 707 M CA 1.631 56.880 55.300 -0.085 0.000 1.124 707 M CB -0.981 31.496 32.600 -0.204 0.000 1.353 707 M HN 0.266 nan 8.290 nan 0.000 0.410 708 E N 0.274 120.444 120.200 -0.050 0.000 2.110 708 E HA -0.231 4.117 4.350 -0.004 0.000 0.193 708 E C 2.187 178.771 176.600 -0.027 0.000 0.988 708 E CA 1.208 57.589 56.400 -0.031 0.000 0.804 708 E CB -0.008 29.679 29.700 -0.021 0.000 0.745 708 E HN 0.357 nan 8.360 nan 0.000 0.458 709 R N -0.151 120.331 120.500 -0.029 0.000 2.103 709 R HA -0.151 4.186 4.340 -0.004 0.000 0.242 709 R C 1.145 177.427 176.300 -0.031 0.000 1.142 709 R CA 1.552 57.635 56.100 -0.028 0.000 0.960 709 R CB -0.470 29.810 30.300 -0.033 0.000 0.858 709 R HN 0.330 nan 8.270 nan 0.000 0.439 710 G N -1.190 107.589 108.800 -0.035 0.000 2.256 710 G HA2 -0.200 3.758 3.960 -0.004 0.000 0.272 710 G HA3 -0.200 3.758 3.960 -0.004 0.000 0.272 710 G C 0.041 174.908 174.900 -0.055 0.000 1.076 710 G CA 0.299 45.374 45.100 -0.041 0.000 0.882 710 G HN 0.723 nan 8.290 nan 0.000 0.497 711 G N -1.627 107.129 108.800 -0.073 0.000 3.341 711 G HA2 0.404 4.362 3.960 -0.004 0.000 0.177 711 G HA3 0.404 4.362 3.960 -0.004 0.000 0.177 711 G C 1.408 176.200 174.900 -0.180 0.000 1.236 711 G CA 0.647 45.681 45.100 -0.111 0.000 0.888 711 G HN 0.651 nan 8.290 nan 0.000 0.644 712 C N -0.885 118.225 119.300 -0.318 0.000 2.440 712 C HA 0.014 4.471 4.460 -0.004 0.000 0.278 712 C C 2.329 176.956 174.990 -0.605 0.000 1.295 712 C CA 1.057 59.758 59.018 -0.528 0.000 1.738 712 C CB -1.159 26.034 27.740 -0.911 0.000 1.987 712 C HN 0.542 nan 8.230 nan 0.000 0.492 713 Y N 1.905 121.790 120.300 -0.692 0.000 2.163 713 Y HA -0.156 4.392 4.550 -0.004 0.000 0.288 713 Y C 2.751 178.578 175.900 -0.121 0.000 1.136 713 Y CA 2.023 59.945 58.100 -0.295 0.000 1.147 713 Y CB -0.509 37.865 38.460 -0.142 0.000 0.987 713 Y HN 0.177 nan 8.280 nan 0.000 0.509 714 R N -0.261 120.161 120.500 -0.131 0.000 2.096 714 R HA -0.137 4.200 4.340 -0.004 0.000 0.235 714 R C 2.286 178.485 176.300 -0.167 0.000 1.127 714 R CA 1.819 57.820 56.100 -0.165 0.000 0.968 714 R CB -0.445 29.808 30.300 -0.080 0.000 0.861 714 R HN 0.288 nan 8.270 nan 0.000 0.440 715 S N 0.423 116.038 115.700 -0.142 0.000 2.368 715 S HA -0.176 4.291 4.470 -0.004 0.000 0.225 715 S C 1.766 176.312 174.600 -0.089 0.000 1.030 715 S CA 1.507 59.647 58.200 -0.100 0.000 0.999 715 S CB -0.215 62.934 63.200 -0.084 0.000 0.844 715 S HN 0.401 nan 8.310 nan 0.000 0.459 716 M N 1.192 120.731 119.600 -0.101 0.000 2.117 716 M HA -0.109 4.368 4.480 -0.004 0.000 0.262 716 M C 1.897 178.130 176.300 -0.112 0.000 1.065 716 M CA 1.490 56.761 55.300 -0.048 0.000 1.114 716 M CB -0.286 32.353 32.600 0.065 0.000 1.361 716 M HN 0.169 nan 8.290 nan 0.000 0.408 717 V N 0.683 120.456 119.914 -0.235 0.000 2.343 717 V HA -0.259 3.858 4.120 -0.004 0.000 0.247 717 V C 1.893 177.928 176.094 -0.099 0.000 1.051 717 V CA 2.068 64.250 62.300 -0.197 0.000 1.036 717 V CB -0.817 30.844 31.823 -0.270 0.000 0.654 717 V HN 0.529 nan 8.190 nan 0.000 0.451 718 E N 0.067 120.211 120.200 -0.093 0.000 2.358 718 E HA 0.151 4.498 4.350 -0.004 0.000 0.195 718 E C 1.139 177.714 176.600 -0.042 0.000 1.010 718 E CA 0.456 56.823 56.400 -0.056 0.000 0.856 718 E CB 0.014 29.682 29.700 -0.053 0.000 0.795 718 E HN 0.647 nan 8.360 nan 0.000 0.504 719 A N 0.000 122.794 122.820 -0.043 0.000 2.254 719 A HA 0.000 4.318 4.320 -0.004 0.000 0.244 719 A CA 0.000 52.021 52.037 -0.027 0.000 0.836 719 A CB 0.000 18.989 19.000 -0.018 0.000 0.831 719 A HN 0.000 nan 8.150 nan 0.000 0.486