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 3nbh_1_A DATA FIRST_RESID 476 DATA SEQUENCE NSINLSIAXD LYSPPFVYLS VLXASKPKEV TTVKVKAFIV TLTGNLSSSG DATA SEQUENCE GIWSITAKVS DGTAYLDVDF VDEILTSLIG FSVPEXKQSK KDPLQYQKFL DATA SEQUENCE EGLQKCQRDL IDLCCLXTIS FNPSLSKAXV LALQDVNXEH LENLKKRLNK 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 476 N HA 0.000 nan 4.740 nan 0.000 0.220 476 N C 0.000 175.520 175.510 0.016 0.000 1.280 476 N CA 0.000 53.058 53.050 0.013 0.000 0.885 476 N CB 0.000 38.493 38.487 0.010 0.000 1.341 477 S N 0.091 115.804 115.700 0.021 0.000 2.536 477 S HA 0.824 5.295 4.470 0.001 0.000 0.287 477 S C -0.856 173.765 174.600 0.034 0.000 1.101 477 S CA -0.700 57.514 58.200 0.024 0.000 0.950 477 S CB 1.669 64.882 63.200 0.021 0.000 1.056 477 S HN 0.200 nan 8.310 nan 0.000 0.481 478 I N 2.677 123.270 120.570 0.037 0.000 2.466 478 I HA 0.352 4.523 4.170 0.001 0.000 0.289 478 I C -0.496 175.649 176.117 0.046 0.000 1.026 478 I CA -0.739 60.593 61.300 0.053 0.000 1.078 478 I CB 2.032 40.070 38.000 0.063 0.000 1.249 478 I HN 0.693 nan 8.210 nan 0.000 0.429 479 N N 5.990 124.717 118.700 0.045 0.000 2.466 479 N HA 0.023 4.764 4.740 0.001 0.000 0.263 479 N C 0.705 176.238 175.510 0.037 0.000 1.178 479 N CA -0.019 53.050 53.050 0.032 0.000 0.983 479 N CB 0.709 39.210 38.487 0.023 0.000 1.331 479 N HN 0.604 nan 8.380 nan 0.000 0.500 480 L N 3.691 124.936 121.223 0.037 0.000 2.127 480 L HA -0.152 4.189 4.340 0.001 0.000 0.211 480 L C 2.108 178.997 176.870 0.031 0.000 1.089 480 L CA 1.712 56.576 54.840 0.040 0.000 0.757 480 L CB -0.765 41.313 42.059 0.032 0.000 0.899 480 L HN 0.661 nan 8.230 nan 0.000 0.434 481 S N -0.920 114.792 115.700 0.020 0.000 2.595 481 S HA -0.085 4.385 4.470 0.001 0.000 0.235 481 S C 1.478 176.081 174.600 0.005 0.000 0.974 481 S CA 0.903 59.111 58.200 0.012 0.000 0.942 481 S CB -0.832 62.373 63.200 0.009 0.000 0.766 481 S HN 0.668 nan 8.310 nan 0.000 0.536 482 I N -2.754 117.817 120.570 0.001 0.000 4.102 482 I HA 0.625 4.796 4.170 0.001 0.000 0.325 482 I C 0.737 176.826 176.117 -0.048 0.000 1.471 482 I CA -0.882 60.402 61.300 -0.026 0.000 1.133 482 I CB -0.126 37.850 38.000 -0.040 0.000 1.184 482 I HN 0.179 nan 8.210 nan 0.000 0.451 486 L N 0.153 121.176 121.223 -0.333 0.000 2.357 486 L HA 0.188 4.529 4.340 0.001 0.000 0.211 486 L C 1.460 177.948 176.870 -0.636 0.000 1.075 486 L CA 1.303 55.787 54.840 -0.594 0.000 0.830 486 L CB -0.542 40.914 42.059 -1.004 0.000 0.996 486 L HN 0.078 nan 8.230 nan 0.000 0.467 487 Y N -1.981 118.308 120.300 -0.019 0.000 2.444 487 Y HA 0.313 4.864 4.550 0.001 0.000 0.252 487 Y C 1.492 177.369 175.900 -0.037 0.000 1.091 487 Y CA -0.911 57.176 58.100 -0.021 0.000 1.276 487 Y CB -0.448 38.006 38.460 -0.010 0.000 1.170 487 Y HN -0.102 nan 8.280 nan 0.000 0.517 488 S N 3.302 119.030 115.700 0.046 0.000 2.702 488 S HA -0.003 4.467 4.470 0.001 0.000 0.314 488 S C -2.522 172.044 174.600 -0.056 0.000 1.244 488 S CA -1.026 57.169 58.200 -0.009 0.000 1.058 488 S CB 0.154 63.322 63.200 -0.053 0.000 0.783 488 S HN -0.026 nan 8.310 nan 0.000 0.503 489 P HA 0.191 nan 4.420 nan 0.000 0.271 489 P C -1.928 175.270 177.300 -0.171 0.000 1.216 489 P CA -1.356 61.711 63.100 -0.055 0.000 0.776 489 P CB 0.405 32.098 31.700 -0.012 0.000 0.881 490 P HA 0.081 nan 4.420 nan 0.000 0.239 490 P C -0.367 176.870 177.300 -0.104 0.000 1.188 490 P CA 0.779 63.805 63.100 -0.123 0.000 0.794 490 P CB 0.221 31.880 31.700 -0.067 0.000 0.937 491 F N -1.408 118.460 119.950 -0.136 0.000 2.741 491 F HA 0.576 5.103 4.527 0.001 0.000 0.311 491 F C -1.083 174.515 175.800 -0.337 0.000 1.149 491 F CA -1.904 55.971 58.000 -0.209 0.000 0.930 491 F CB 0.471 39.332 39.000 -0.232 0.000 1.312 491 F HN -0.196 nan 8.300 nan 0.000 0.450 492 V N -1.402 118.471 119.914 -0.067 0.000 3.184 492 V HA 0.734 4.855 4.120 0.001 0.000 0.308 492 V C -1.711 174.118 176.094 -0.441 0.000 1.243 492 V CA -1.272 60.842 62.300 -0.310 0.000 1.058 492 V CB 1.894 33.614 31.823 -0.173 0.000 1.183 492 V HN 0.830 nan 8.190 nan 0.000 0.471 493 Y N -0.238 120.083 120.300 0.035 0.000 2.409 493 Y HA 0.633 5.183 4.550 0.001 0.000 0.339 493 Y C 1.034 176.884 175.900 -0.083 0.000 1.033 493 Y CA -0.932 57.159 58.100 -0.015 0.000 1.094 493 Y CB 1.581 40.036 38.460 -0.008 0.000 1.210 493 Y HN 0.454 nan 8.280 nan 0.000 0.456 494 L N 0.800 122.048 121.223 0.042 0.000 2.046 494 L HA -0.226 4.115 4.340 0.001 0.000 0.208 494 L C 2.252 179.066 176.870 -0.094 0.000 1.077 494 L CA 1.856 56.642 54.840 -0.089 0.000 0.747 494 L CB -0.488 41.498 42.059 -0.121 0.000 0.896 494 L HN 0.793 nan 8.230 nan 0.000 0.432 495 S N -0.778 114.898 115.700 -0.039 0.000 2.382 495 S HA -0.130 4.340 4.470 0.001 0.000 0.228 495 S C 1.888 176.465 174.600 -0.039 0.000 1.027 495 S CA 1.186 59.354 58.200 -0.053 0.000 0.991 495 S CB -0.768 62.397 63.200 -0.058 0.000 0.823 495 S HN 0.186 nan 8.310 nan 0.000 0.469 496 V N 1.725 121.640 119.914 0.002 0.000 2.379 496 V HA 0.078 4.198 4.120 0.001 0.000 0.245 496 V C 1.692 177.756 176.094 -0.049 0.000 1.044 496 V CA 0.969 63.267 62.300 -0.003 0.000 1.036 496 V CB -1.037 30.816 31.823 0.050 0.000 0.664 496 V HN 0.496 nan 8.190 nan 0.000 0.453 500 S N 0.638 116.328 115.700 -0.017 0.000 2.561 500 S HA 0.085 4.556 4.470 0.001 0.000 0.225 500 S C 0.562 175.170 174.600 0.013 0.000 0.977 500 S CA 0.913 59.108 58.200 -0.008 0.000 0.926 500 S CB -0.282 62.903 63.200 -0.025 0.000 0.769 500 S HN 0.425 nan 8.310 nan 0.000 0.533 501 K N 1.609 122.025 120.400 0.026 0.000 3.689 501 K HA -0.082 4.239 4.320 0.001 0.000 0.276 501 K C -2.459 174.181 176.600 0.068 0.000 0.932 501 K CA 0.556 56.874 56.287 0.051 0.000 0.758 501 K CB -2.536 29.986 32.500 0.036 0.000 1.500 501 K HN 0.529 nan 8.250 nan 0.000 0.448 502 P HA -0.014 nan 4.420 nan 0.000 0.264 502 P C 0.395 177.747 177.300 0.087 0.000 1.183 502 P CA 0.219 63.385 63.100 0.111 0.000 0.763 502 P CB 0.631 32.447 31.700 0.194 0.000 0.807 503 K N 1.038 121.472 120.400 0.057 0.000 2.361 503 K HA 0.062 4.383 4.320 0.001 0.000 0.194 503 K C 0.928 177.539 176.600 0.018 0.000 1.032 503 K CA 0.388 56.695 56.287 0.033 0.000 1.048 503 K CB 0.526 33.042 32.500 0.027 0.000 0.842 503 K HN 0.658 nan 8.250 nan 0.000 0.526 504 E N -0.484 119.733 120.200 0.028 0.000 2.446 504 E HA 0.281 4.632 4.350 0.001 0.000 0.276 504 E C -0.744 175.866 176.600 0.016 0.000 0.969 504 E CA -1.023 55.383 56.400 0.010 0.000 0.800 504 E CB 1.358 31.070 29.700 0.019 0.000 1.341 504 E HN -0.314 nan 8.360 nan 0.000 0.460 505 V N 1.531 121.440 119.914 -0.008 0.000 2.584 505 V HA 0.058 4.179 4.120 0.001 0.000 0.303 505 V C -0.265 175.869 176.094 0.066 0.000 1.035 505 V CA 0.813 63.111 62.300 -0.003 0.000 1.172 505 V CB 0.175 31.990 31.823 -0.014 0.000 0.896 505 V HN 0.674 nan 8.190 nan 0.000 0.486 506 T N 4.081 118.711 114.554 0.126 0.000 2.848 506 T HA 0.428 4.779 4.350 0.001 0.000 0.285 506 T C -0.096 174.708 174.700 0.174 0.000 0.995 506 T CA -0.460 61.742 62.100 0.169 0.000 0.970 506 T CB 1.584 70.569 68.868 0.195 0.000 0.976 506 T HN 0.672 nan 8.240 nan 0.000 0.441 507 T N 3.082 117.737 114.554 0.167 0.000 2.771 507 T HA 0.687 5.038 4.350 0.001 0.000 0.281 507 T C 0.056 174.859 174.700 0.171 0.000 0.982 507 T CA -0.629 61.556 62.100 0.142 0.000 0.978 507 T CB 0.895 69.826 68.868 0.105 0.000 0.930 507 T HN 0.628 nan 8.240 nan 0.000 0.447 508 V N 0.676 120.653 119.914 0.104 0.000 3.160 508 V HA 0.771 4.892 4.120 0.001 0.000 0.310 508 V C -0.983 175.138 176.094 0.044 0.000 1.181 508 V CA -1.307 61.039 62.300 0.077 0.000 1.047 508 V CB 2.310 34.129 31.823 -0.007 0.000 1.068 508 V HN 0.737 nan 8.190 nan 0.000 0.441 509 K N 1.243 121.666 120.400 0.039 0.000 2.292 509 K HA 0.800 5.120 4.320 0.001 0.000 0.257 509 K C -1.073 175.533 176.600 0.009 0.000 0.940 509 K CA -0.545 55.757 56.287 0.026 0.000 0.811 509 K CB 1.976 34.506 32.500 0.050 0.000 1.120 509 K HN 1.200 nan 8.250 nan 0.000 0.428 510 V N 0.160 120.047 119.914 -0.046 0.000 3.040 510 V HA 0.575 4.696 4.120 0.001 0.000 0.312 510 V C -1.177 174.766 176.094 -0.253 0.000 1.115 510 V CA -1.130 61.090 62.300 -0.133 0.000 0.998 510 V CB 1.729 33.473 31.823 -0.131 0.000 1.042 510 V HN 0.799 nan 8.190 nan 0.000 0.433 511 K N 1.943 122.014 120.400 -0.550 0.000 2.263 511 K HA 0.838 5.159 4.320 0.001 0.000 0.272 511 K C -0.418 176.014 176.600 -0.280 0.000 1.033 511 K CA 0.170 56.141 56.287 -0.526 0.000 0.884 511 K CB 1.040 32.952 32.500 -0.980 0.000 1.107 511 K HN 1.339 nan 8.250 nan 0.000 0.460 512 A N 3.551 126.294 122.820 -0.128 0.000 2.583 512 A HA 0.780 5.101 4.320 0.001 0.000 0.289 512 A C -1.547 176.080 177.584 0.072 0.000 1.151 512 A CA -0.884 51.118 52.037 -0.057 0.000 0.695 512 A CB 0.708 19.629 19.000 -0.133 0.000 1.290 512 A HN 0.723 nan 8.150 nan 0.000 0.419 513 F N -1.374 118.569 119.950 -0.012 0.000 2.650 513 F HA 0.846 5.373 4.527 0.001 0.000 0.320 513 F C -0.956 174.874 175.800 0.050 0.000 1.091 513 F CA -1.316 56.693 58.000 0.015 0.000 0.962 513 F CB 1.087 40.089 39.000 0.002 0.000 1.363 513 F HN 0.385 nan 8.300 nan 0.000 0.482 514 I N 2.512 123.155 120.570 0.122 0.000 2.325 514 I HA 0.171 4.342 4.170 0.001 0.000 0.291 514 I C 0.601 176.782 176.117 0.105 0.000 1.019 514 I CA -0.608 60.713 61.300 0.035 0.000 1.302 514 I CB 1.682 39.742 38.000 0.100 0.000 1.401 514 I HN 0.660 nan 8.210 nan 0.000 0.485 515 V N 4.067 123.957 119.914 -0.040 0.000 2.379 515 V HA -0.067 4.053 4.120 0.001 0.000 0.245 515 V C 0.894 177.050 176.094 0.103 0.000 1.044 515 V CA 1.499 63.865 62.300 0.110 0.000 1.036 515 V CB -0.227 31.634 31.823 0.063 0.000 0.664 515 V HN 0.893 nan 8.190 nan 0.000 0.453 516 T N -1.545 113.039 114.554 0.050 0.000 2.827 516 T HA 0.415 4.766 4.350 0.001 0.000 0.328 516 T C -1.605 173.113 174.700 0.031 0.000 1.598 516 T CA -0.619 61.502 62.100 0.036 0.000 1.043 516 T CB 0.949 69.826 68.868 0.014 0.000 1.447 516 T HN 0.022 nan 8.240 nan 0.000 0.491 517 L N 2.800 124.037 121.223 0.023 0.000 2.395 517 L HA 0.449 4.790 4.340 0.001 0.000 0.269 517 L C 1.659 178.544 176.870 0.024 0.000 1.133 517 L CA -0.276 54.580 54.840 0.028 0.000 0.812 517 L CB 1.430 43.494 42.059 0.009 0.000 1.125 517 L HN 0.990 nan 8.230 nan 0.000 0.452 518 T N -2.311 112.265 114.554 0.036 0.000 3.085 518 T HA 0.442 4.792 4.350 0.001 0.000 0.264 518 T C 0.349 175.067 174.700 0.030 0.000 1.019 518 T CA 0.027 62.143 62.100 0.025 0.000 0.910 518 T CB 0.451 69.334 68.868 0.024 0.000 1.059 518 T HN 0.757 nan 8.240 nan 0.000 0.542 519 G N 0.548 109.370 108.800 0.037 0.000 2.559 519 G HA2 0.492 4.453 3.960 0.001 0.000 0.291 519 G HA3 0.492 4.453 3.960 0.001 0.000 0.291 519 G C -1.765 173.160 174.900 0.042 0.000 1.424 519 G CA -0.993 44.131 45.100 0.040 0.000 0.786 519 G HN 0.087 nan 8.290 nan 0.000 0.485 520 N N -0.650 118.079 118.700 0.048 0.000 2.467 520 N HA 0.340 5.081 4.740 0.001 0.000 0.262 520 N C -0.133 175.422 175.510 0.076 0.000 1.234 520 N CA -0.493 52.590 53.050 0.054 0.000 0.952 520 N CB 1.477 39.999 38.487 0.060 0.000 1.158 520 N HN 0.476 nan 8.380 nan 0.000 0.463 521 L N 0.639 121.909 121.223 0.078 0.000 2.369 521 L HA 0.231 4.572 4.340 0.001 0.000 0.279 521 L C 0.352 177.347 176.870 0.208 0.000 1.108 521 L CA 0.349 55.260 54.840 0.117 0.000 0.852 521 L CB 0.116 42.202 42.059 0.044 0.000 1.169 521 L HN 0.390 nan 8.230 nan 0.000 0.452 522 S N 2.259 118.100 115.700 0.235 0.000 2.608 522 S HA 0.599 5.070 4.470 0.001 0.000 0.291 522 S C 0.707 175.476 174.600 0.282 0.000 1.146 522 S CA -0.045 58.286 58.200 0.218 0.000 1.043 522 S CB 1.224 64.506 63.200 0.137 0.000 1.037 522 S HN 0.842 nan 8.310 nan 0.000 0.520 523 S N 1.307 117.093 115.700 0.142 0.000 2.730 523 S HA 0.214 4.685 4.470 0.001 0.000 0.244 523 S C 0.254 174.800 174.600 -0.090 0.000 1.022 523 S CA -0.250 57.911 58.200 -0.065 0.000 1.014 523 S CB -0.505 62.578 63.200 -0.195 0.000 0.963 523 S HN 0.798 nan 8.310 nan 0.000 0.540 524 S N 1.078 116.771 115.700 -0.012 0.000 2.560 524 S HA 0.510 4.981 4.470 0.001 0.000 0.284 524 S C 1.396 175.976 174.600 -0.035 0.000 1.327 524 S CA 0.269 58.457 58.200 -0.020 0.000 1.055 524 S CB 0.265 63.470 63.200 0.009 0.000 0.868 524 S HN 1.648 nan 8.310 nan 0.000 0.506 525 G N 1.695 110.469 108.800 -0.043 0.000 2.179 525 G HA2 0.107 4.067 3.960 0.001 0.000 0.260 525 G HA3 0.107 4.067 3.960 0.001 0.000 0.260 525 G C 1.113 175.970 174.900 -0.072 0.000 0.977 525 G CA 0.405 45.479 45.100 -0.042 0.000 0.641 525 G HN 2.435 nan 8.290 nan 0.000 0.533 526 G N -0.946 107.785 108.800 -0.115 0.000 2.143 526 G HA2 -0.005 3.956 3.960 0.001 0.000 0.248 526 G HA3 -0.005 3.956 3.960 0.001 0.000 0.248 526 G C 0.385 175.151 174.900 -0.223 0.000 0.991 526 G CA 1.104 46.103 45.100 -0.167 0.000 0.689 526 G HN 2.301 nan 8.290 nan 0.000 0.522 527 I N -5.278 115.166 120.570 -0.210 0.000 2.969 527 I HA 0.801 4.972 4.170 0.001 0.000 0.307 527 I C -0.101 175.930 176.117 -0.143 0.000 1.149 527 I CA -2.389 58.792 61.300 -0.198 0.000 1.008 527 I CB 1.157 39.133 38.000 -0.040 0.000 1.232 527 I HN -0.021 nan 8.210 nan 0.000 0.435 528 W N 2.527 123.869 121.300 0.070 0.000 2.251 528 W HA 0.647 5.308 4.660 0.001 0.000 0.329 528 W C 0.186 176.755 176.519 0.084 0.000 1.234 528 W CA -0.142 57.251 57.345 0.080 0.000 1.228 528 W CB 1.494 31.010 29.460 0.093 0.000 1.135 528 W HN 0.738 nan 8.180 nan 0.000 0.576 529 S N 3.132 119.050 115.700 0.365 0.000 2.542 529 S HA 0.768 5.239 4.470 0.001 0.000 0.276 529 S C -1.387 173.340 174.600 0.213 0.000 1.148 529 S CA -0.927 57.421 58.200 0.248 0.000 0.886 529 S CB 1.523 64.826 63.200 0.173 0.000 1.109 529 S HN 0.607 nan 8.310 nan 0.000 0.458 530 I N 1.823 122.517 120.570 0.207 0.000 2.908 530 I HA 0.601 4.772 4.170 0.001 0.000 0.300 530 I C -1.097 175.144 176.117 0.208 0.000 1.385 530 I CA -0.393 61.007 61.300 0.167 0.000 1.004 530 I CB 2.369 40.434 38.000 0.108 0.000 1.309 530 I HN 1.074 nan 8.210 nan 0.000 0.449 531 T N 3.244 117.890 114.554 0.152 0.000 2.895 531 T HA 0.941 5.291 4.350 0.001 0.000 0.283 531 T C -0.501 174.289 174.700 0.149 0.000 1.014 531 T CA -0.439 61.748 62.100 0.146 0.000 1.037 531 T CB 1.917 70.837 68.868 0.087 0.000 1.006 531 T HN 0.881 nan 8.240 nan 0.000 0.468 532 A N 1.651 124.569 122.820 0.164 0.000 2.594 532 A HA 0.786 5.106 4.320 0.001 0.000 0.291 532 A C -0.984 176.653 177.584 0.089 0.000 1.105 532 A CA -1.129 50.993 52.037 0.142 0.000 0.694 532 A CB 1.663 20.808 19.000 0.242 0.000 1.291 532 A HN 0.955 nan 8.150 nan 0.000 0.410 533 K N 0.886 121.318 120.400 0.054 0.000 2.307 533 K HA 0.619 4.940 4.320 0.001 0.000 0.263 533 K C -0.584 176.016 176.600 -0.000 0.000 0.973 533 K CA -0.466 55.835 56.287 0.024 0.000 0.846 533 K CB 1.252 33.746 32.500 -0.011 0.000 1.100 533 K HN 0.934 nan 8.250 nan 0.000 0.438 534 V N -0.383 119.515 119.914 -0.026 0.000 3.166 534 V HA 0.788 4.909 4.120 0.001 0.000 0.317 534 V C -0.721 175.253 176.094 -0.200 0.000 1.136 534 V CA -0.669 61.539 62.300 -0.153 0.000 1.035 534 V CB 1.712 33.465 31.823 -0.117 0.000 1.110 534 V HN 0.710 nan 8.190 nan 0.000 0.450 535 S N -0.055 115.372 115.700 -0.455 0.000 2.533 535 S HA 0.487 4.958 4.470 0.001 0.000 0.271 535 S C -0.788 173.604 174.600 -0.346 0.000 1.143 535 S CA 0.097 58.047 58.200 -0.416 0.000 0.891 535 S CB 1.900 64.812 63.200 -0.480 0.000 1.105 535 S HN 1.198 nan 8.310 nan 0.000 0.468 536 D N 1.768 122.058 120.400 -0.184 0.000 2.440 536 D HA 0.284 4.924 4.640 0.001 0.000 0.216 536 D C 1.201 177.500 176.300 -0.002 0.000 1.150 536 D CA 0.574 54.529 54.000 -0.075 0.000 0.832 536 D CB 0.034 40.802 40.800 -0.054 0.000 0.992 536 D HN 1.112 nan 8.370 nan 0.000 0.502 537 G N 0.623 109.393 108.800 -0.049 0.000 2.217 537 G HA2 -0.344 3.617 3.960 0.001 0.000 0.246 537 G HA3 -0.344 3.617 3.960 0.001 0.000 0.246 537 G C 1.112 175.935 174.900 -0.128 0.000 0.990 537 G CA 0.824 45.896 45.100 -0.045 0.000 0.627 537 G HN 0.643 nan 8.290 nan 0.000 0.522 538 T N -3.002 111.468 114.554 -0.139 0.000 2.985 538 T HA 0.768 5.119 4.350 0.001 0.000 0.254 538 T C 0.744 175.333 174.700 -0.185 0.000 1.021 538 T CA 1.593 63.599 62.100 -0.157 0.000 0.957 538 T CB 0.818 69.613 68.868 -0.123 0.000 1.047 538 T HN 2.098 nan 8.240 nan 0.000 0.511 539 A N -0.045 122.620 122.820 -0.258 0.000 2.515 539 A HA 0.633 4.954 4.320 0.001 0.000 0.292 539 A C -2.267 175.091 177.584 -0.377 0.000 1.065 539 A CA -1.118 50.751 52.037 -0.281 0.000 0.641 539 A CB 0.306 19.223 19.000 -0.139 0.000 1.306 539 A HN 0.231 nan 8.150 nan 0.000 0.441 540 Y N -0.696 119.565 120.300 -0.066 0.000 2.420 540 Y HA 0.755 5.305 4.550 0.001 0.000 0.334 540 Y C -0.182 175.676 175.900 -0.070 0.000 1.094 540 Y CA -0.746 57.307 58.100 -0.078 0.000 1.126 540 Y CB 2.005 40.433 38.460 -0.054 0.000 1.217 540 Y HN 0.695 nan 8.280 nan 0.000 0.462 541 L N 3.118 124.396 121.223 0.091 0.000 2.493 541 L HA 0.491 4.832 4.340 0.001 0.000 0.265 541 L C -1.509 175.387 176.870 0.043 0.000 0.954 541 L CA -0.629 54.238 54.840 0.044 0.000 0.844 541 L CB 1.765 43.813 42.059 -0.020 0.000 1.302 541 L HN 0.543 nan 8.230 nan 0.000 0.405 542 D N 3.889 124.323 120.400 0.057 0.000 2.308 542 D HA 0.512 5.153 4.640 0.001 0.000 0.251 542 D C -0.257 176.064 176.300 0.035 0.000 1.127 542 D CA 0.314 54.340 54.000 0.044 0.000 0.876 542 D CB 1.875 42.702 40.800 0.045 0.000 1.176 542 D HN 0.459 nan 8.370 nan 0.000 0.446 543 V N -0.549 119.369 119.914 0.008 0.000 3.074 543 V HA 0.603 4.724 4.120 0.001 0.000 0.314 543 V C -0.838 175.225 176.094 -0.053 0.000 1.117 543 V CA -0.967 61.300 62.300 -0.056 0.000 1.014 543 V CB 2.801 34.521 31.823 -0.172 0.000 1.057 543 V HN 0.195 nan 8.190 nan 0.000 0.438 544 D N 1.743 122.083 120.400 -0.100 0.000 2.308 544 D HA 0.542 5.183 4.640 0.001 0.000 0.242 544 D C -1.222 175.008 176.300 -0.117 0.000 1.059 544 D CA 0.194 54.178 54.000 -0.027 0.000 0.830 544 D CB 1.818 42.622 40.800 0.007 0.000 1.161 544 D HN 0.518 nan 8.370 nan 0.000 0.494 545 F N 1.186 121.166 119.950 0.049 0.000 2.404 545 F HA 0.354 4.882 4.527 0.001 0.000 0.354 545 F C 0.239 176.084 175.800 0.075 0.000 1.122 545 F CA -0.594 57.439 58.000 0.055 0.000 1.080 545 F CB 1.416 40.445 39.000 0.048 0.000 1.131 545 F HN -0.065 nan 8.300 nan 0.000 0.471 546 V N 3.820 123.861 119.914 0.211 0.000 2.525 546 V HA 0.348 4.469 4.120 0.001 0.000 0.299 546 V C -0.003 176.195 176.094 0.173 0.000 1.034 546 V CA -0.722 61.682 62.300 0.173 0.000 0.863 546 V CB 1.268 33.151 31.823 0.102 0.000 0.999 546 V HN 0.890 nan 8.190 nan 0.000 0.423 547 D N 3.470 123.992 120.400 0.203 0.000 4.529 547 D HA -0.275 4.366 4.640 0.001 0.000 0.151 547 D C 1.459 177.888 176.300 0.215 0.000 0.685 547 D CA 2.284 56.399 54.000 0.192 0.000 1.198 547 D CB -0.647 40.222 40.800 0.115 0.000 0.658 547 D HN 0.719 nan 8.370 nan 0.000 0.542 548 E N 0.309 120.603 120.200 0.157 0.000 2.086 548 E HA -0.101 4.250 4.350 0.001 0.000 0.200 548 E C 2.373 179.064 176.600 0.151 0.000 1.012 548 E CA 1.959 58.445 56.400 0.143 0.000 0.812 548 E CB -0.269 29.492 29.700 0.102 0.000 0.743 548 E HN 0.623 nan 8.360 nan 0.000 0.453 549 I N 0.365 121.034 120.570 0.164 0.000 2.226 549 I HA -0.275 3.895 4.170 0.001 0.000 0.245 549 I C 2.173 178.360 176.117 0.116 0.000 1.100 549 I CA 1.028 62.423 61.300 0.158 0.000 1.374 549 I CB -0.233 37.916 38.000 0.250 0.000 1.057 549 I HN 0.109 nan 8.210 nan 0.000 0.413 550 L N -0.253 121.056 121.223 0.143 0.000 2.093 550 L HA -0.160 4.180 4.340 0.001 0.000 0.208 550 L C 2.585 179.494 176.870 0.065 0.000 1.085 550 L CA 1.309 56.178 54.840 0.049 0.000 0.755 550 L CB -0.827 41.293 42.059 0.102 0.000 0.904 550 L HN 0.210 nan 8.230 nan 0.000 0.435 551 T N -1.291 113.421 114.554 0.265 0.000 2.788 551 T HA -0.200 4.150 4.350 0.001 0.000 0.268 551 T C 2.172 176.969 174.700 0.161 0.000 1.044 551 T CA 1.726 64.024 62.100 0.330 0.000 1.139 551 T CB -0.081 68.981 68.868 0.323 0.000 0.867 551 T HN 0.269 nan 8.240 nan 0.000 0.454 552 S N 0.461 116.224 115.700 0.106 0.000 2.368 552 S HA 0.038 4.509 4.470 0.001 0.000 0.224 552 S C 2.001 176.616 174.600 0.024 0.000 1.029 552 S CA 0.755 58.990 58.200 0.059 0.000 0.988 552 S CB -0.394 62.839 63.200 0.055 0.000 0.838 552 S HN 0.420 nan 8.310 nan 0.000 0.462 553 L N 0.778 121.997 121.223 -0.007 0.000 2.056 553 L HA -0.037 4.304 4.340 0.001 0.000 0.207 553 L C 2.358 179.189 176.870 -0.064 0.000 1.078 553 L CA 1.257 56.065 54.840 -0.053 0.000 0.749 553 L CB -0.526 41.468 42.059 -0.108 0.000 0.901 553 L HN 0.353 nan 8.230 nan 0.000 0.433 554 I N -0.582 119.941 120.570 -0.079 0.000 2.353 554 I HA -0.113 4.058 4.170 0.001 0.000 0.248 554 I C 1.768 177.971 176.117 0.144 0.000 1.119 554 I CA 1.104 62.367 61.300 -0.062 0.000 1.417 554 I CB -0.439 37.445 38.000 -0.192 0.000 1.078 554 I HN 0.505 nan 8.210 nan 0.000 0.421 555 G N 0.581 109.469 108.800 0.147 0.000 2.175 555 G HA2 -0.261 3.699 3.960 0.001 0.000 0.244 555 G HA3 -0.261 3.699 3.960 0.001 0.000 0.244 555 G C 0.063 174.949 174.900 -0.023 0.000 0.982 555 G CA -0.424 44.721 45.100 0.076 0.000 0.641 555 G HN 0.273 nan 8.290 nan 0.000 0.527 556 F N 1.268 121.362 119.950 0.239 0.000 2.569 556 F HA 0.632 5.159 4.527 0.001 0.000 0.312 556 F C 0.710 176.817 175.800 0.511 0.000 1.109 556 F CA -0.290 57.914 58.000 0.340 0.000 0.919 556 F CB 2.130 41.407 39.000 0.463 0.000 1.211 556 F HN 0.267 nan 8.300 nan 0.000 0.446 557 S N 0.859 116.836 115.700 0.462 0.000 2.681 557 S HA 0.391 4.862 4.470 0.001 0.000 0.270 557 S C 0.820 175.482 174.600 0.103 0.000 1.209 557 S CA -0.707 57.668 58.200 0.291 0.000 0.988 557 S CB 1.334 64.593 63.200 0.098 0.000 1.006 557 S HN 0.402 nan 8.310 nan 0.000 0.558 558 V N 2.346 122.014 119.914 -0.411 0.000 2.261 558 V HA -0.054 4.067 4.120 0.001 0.000 0.246 558 V C -0.360 175.585 176.094 -0.249 0.000 1.047 558 V CA 1.852 63.776 62.300 -0.627 0.000 1.015 558 V CB -1.857 29.501 31.823 -0.774 0.000 0.642 558 V HN 0.821 nan 8.190 nan 0.000 0.446 559 P HA -0.125 nan 4.420 nan 0.000 0.218 559 P C 0.723 178.020 177.300 -0.003 0.000 1.149 559 P CA 1.032 64.087 63.100 -0.075 0.000 0.817 559 P CB 0.091 31.757 31.700 -0.056 0.000 0.785 563 Q N 1.134 120.938 119.800 0.007 0.000 2.123 563 Q HA -0.041 4.299 4.340 0.001 0.000 0.199 563 Q C 1.978 178.017 176.000 0.065 0.000 0.966 563 Q CA 1.927 57.749 55.803 0.033 0.000 0.845 563 Q CB 0.048 28.818 28.738 0.054 0.000 0.907 563 Q HN 0.364 nan 8.270 nan 0.000 0.439 564 S N 0.474 116.241 115.700 0.112 0.000 2.440 564 S HA -0.155 4.315 4.470 0.001 0.000 0.238 564 S C 1.796 176.494 174.600 0.164 0.000 1.010 564 S CA 1.108 59.414 58.200 0.176 0.000 0.972 564 S CB -0.049 63.261 63.200 0.184 0.000 0.774 564 S HN 0.139 nan 8.310 nan 0.000 0.501 565 K N 2.110 122.540 120.400 0.051 0.000 2.097 565 K HA -0.053 4.267 4.320 0.001 0.000 0.206 565 K C 2.095 178.626 176.600 -0.115 0.000 1.049 565 K CA 1.535 57.732 56.287 -0.150 0.000 0.933 565 K CB -0.152 32.202 32.500 -0.243 0.000 0.717 565 K HN 0.751 nan 8.250 nan 0.000 0.442 566 K N -0.100 120.276 120.400 -0.041 0.000 2.525 566 K HA -0.041 4.280 4.320 0.001 0.000 0.192 566 K C -0.349 176.254 176.600 0.004 0.000 1.029 566 K CA 0.662 56.932 56.287 -0.028 0.000 1.029 566 K CB 0.173 32.665 32.500 -0.015 0.000 0.814 566 K HN -0.075 nan 8.250 nan 0.000 0.503 567 D N 0.512 120.934 120.400 0.037 0.000 2.575 567 D HA 0.240 4.881 4.640 0.001 0.000 0.250 567 D C -2.207 174.154 176.300 0.102 0.000 1.279 567 D CA -2.583 51.455 54.000 0.063 0.000 0.925 567 D CB 2.179 43.025 40.800 0.076 0.000 1.261 567 D HN -0.266 nan 8.370 nan 0.000 0.567 568 P HA -0.184 nan 4.420 nan 0.000 0.219 568 P C 1.625 179.011 177.300 0.142 0.000 1.158 568 P CA 1.168 64.337 63.100 0.114 0.000 0.895 568 P CB 0.311 32.054 31.700 0.071 0.000 0.792 569 L N -1.909 119.380 121.223 0.109 0.000 2.156 569 L HA -0.156 4.184 4.340 0.001 0.000 0.208 569 L C 2.527 179.475 176.870 0.130 0.000 1.095 569 L CA 1.293 56.195 54.840 0.103 0.000 0.770 569 L CB -0.730 41.377 42.059 0.079 0.000 0.914 569 L HN -0.034 nan 8.230 nan 0.000 0.439 570 Q N -0.737 119.159 119.800 0.159 0.000 2.123 570 Q HA -0.192 4.149 4.340 0.001 0.000 0.199 570 Q C 1.928 178.048 176.000 0.200 0.000 0.966 570 Q CA 1.443 57.372 55.803 0.210 0.000 0.845 570 Q CB -0.372 28.497 28.738 0.218 0.000 0.907 570 Q HN 0.400 nan 8.270 nan 0.000 0.439 571 Y N 0.949 121.287 120.300 0.064 0.000 2.242 571 Y HA -0.212 4.339 4.550 0.001 0.000 0.291 571 Y C 2.251 178.184 175.900 0.054 0.000 1.137 571 Y CA 2.011 60.138 58.100 0.046 0.000 1.181 571 Y CB -0.147 38.337 38.460 0.040 0.000 0.989 571 Y HN 0.272 nan 8.280 nan 0.000 0.527 572 Q N 0.230 120.059 119.800 0.048 0.000 2.096 572 Q HA -0.261 4.080 4.340 0.001 0.000 0.204 572 Q C 1.898 177.841 176.000 -0.095 0.000 0.982 572 Q CA 2.117 57.898 55.803 -0.036 0.000 0.850 572 Q CB -0.060 28.697 28.738 0.032 0.000 0.901 572 Q HN 0.351 nan 8.270 nan 0.000 0.422 573 K N -0.118 120.280 120.400 -0.003 0.000 2.097 573 K HA -0.130 4.190 4.320 0.001 0.000 0.206 573 K C 1.688 178.234 176.600 -0.091 0.000 1.049 573 K CA 1.427 57.758 56.287 0.073 0.000 0.933 573 K CB -0.364 32.327 32.500 0.319 0.000 0.717 573 K HN 0.249 nan 8.250 nan 0.000 0.442 574 F N 1.303 120.876 119.950 -0.630 0.000 2.102 574 F HA -0.122 4.406 4.527 0.001 0.000 0.298 574 F C 1.474 176.919 175.800 -0.592 0.000 1.105 574 F CA 1.355 58.692 58.000 -1.104 0.000 1.239 574 F CB -0.308 37.947 39.000 -1.242 0.000 0.991 574 F HN -0.117 nan 8.300 nan 0.000 0.474 575 L N 0.141 120.847 121.223 -0.861 0.000 2.127 575 L HA -0.212 4.129 4.340 0.001 0.000 0.211 575 L C 2.368 178.931 176.870 -0.512 0.000 1.089 575 L CA 1.710 56.100 54.840 -0.749 0.000 0.757 575 L CB -0.793 40.997 42.059 -0.449 0.000 0.899 575 L HN 0.234 nan 8.230 nan 0.000 0.434 576 E N -0.130 119.861 120.200 -0.347 0.000 2.106 576 E HA -0.141 4.210 4.350 0.001 0.000 0.192 576 E C 2.233 178.700 176.600 -0.221 0.000 0.984 576 E CA 0.942 57.215 56.400 -0.211 0.000 0.806 576 E CB -0.218 29.420 29.700 -0.104 0.000 0.750 576 E HN 0.543 nan 8.360 nan 0.000 0.458 577 G N 1.077 109.723 108.800 -0.256 0.000 2.421 577 G HA2 -0.211 3.749 3.960 0.001 0.000 0.217 577 G HA3 -0.211 3.749 3.960 0.001 0.000 0.217 577 G C 1.516 176.209 174.900 -0.346 0.000 1.143 577 G CA 0.200 45.190 45.100 -0.183 0.000 0.784 577 G HN 0.106 nan 8.290 nan 0.000 0.541 578 L N 0.522 121.371 121.223 -0.623 0.000 2.017 578 L HA -0.031 4.310 4.340 0.001 0.000 0.208 578 L C 2.932 179.584 176.870 -0.364 0.000 1.073 578 L CA 1.897 56.375 54.840 -0.603 0.000 0.745 578 L CB -0.592 40.984 42.059 -0.804 0.000 0.894 578 L HN 0.312 nan 8.230 nan 0.000 0.432 579 Q N -0.726 118.890 119.800 -0.306 0.000 2.119 579 Q HA -0.251 4.090 4.340 0.001 0.000 0.201 579 Q C 2.186 178.087 176.000 -0.166 0.000 0.972 579 Q CA 1.696 57.377 55.803 -0.204 0.000 0.847 579 Q CB -0.270 28.365 28.738 -0.171 0.000 0.903 579 Q HN 0.514 nan 8.270 nan 0.000 0.433 580 K N 0.679 120.981 120.400 -0.164 0.000 2.057 580 K HA -0.193 4.128 4.320 0.001 0.000 0.207 580 K C 2.244 178.764 176.600 -0.133 0.000 1.049 580 K CA 1.468 57.682 56.287 -0.123 0.000 0.931 580 K CB -0.381 32.059 32.500 -0.100 0.000 0.714 580 K HN 0.267 nan 8.250 nan 0.000 0.440 581 C N 1.520 120.715 119.300 -0.175 0.000 2.429 581 C HA -0.100 4.361 4.460 0.001 0.000 0.277 581 C C 2.916 177.797 174.990 -0.182 0.000 1.262 581 C CA 1.493 60.396 59.018 -0.192 0.000 1.733 581 C CB -0.872 26.713 27.740 -0.258 0.000 2.010 581 C HN 0.698 nan 8.230 nan 0.000 0.483 582 Q N 0.032 119.727 119.800 -0.175 0.000 2.061 582 Q HA -0.213 4.128 4.340 0.001 0.000 0.204 582 Q C 2.489 178.424 176.000 -0.110 0.000 0.984 582 Q CA 1.724 57.442 55.803 -0.142 0.000 0.846 582 Q CB -0.243 28.417 28.738 -0.130 0.000 0.902 582 Q HN 0.679 nan 8.270 nan 0.000 0.421 583 R N 0.131 120.571 120.500 -0.100 0.000 2.115 583 R HA -0.095 4.246 4.340 0.001 0.000 0.230 583 R C 1.825 178.084 176.300 -0.068 0.000 1.111 583 R CA 1.255 57.310 56.100 -0.074 0.000 0.976 583 R CB -0.052 30.208 30.300 -0.067 0.000 0.870 583 R HN 0.384 nan 8.270 nan 0.000 0.445 584 D N 0.872 121.221 120.400 -0.085 0.000 2.144 584 D HA -0.117 4.524 4.640 0.001 0.000 0.199 584 D C 1.931 178.183 176.300 -0.081 0.000 0.984 584 D CA 1.028 54.982 54.000 -0.076 0.000 0.834 584 D CB -0.036 40.711 40.800 -0.088 0.000 0.955 584 D HN 0.193 nan 8.370 nan 0.000 0.465 585 L N 0.260 121.412 121.223 -0.118 0.000 2.217 585 L HA -0.023 4.317 4.340 0.001 0.000 0.211 585 L C 2.425 179.269 176.870 -0.044 0.000 1.107 585 L CA 0.381 55.145 54.840 -0.127 0.000 0.783 585 L CB -0.121 41.818 42.059 -0.202 0.000 0.919 585 L HN -0.003 nan 8.230 nan 0.000 0.442 586 I N -0.108 120.440 120.570 -0.037 0.000 2.252 586 I HA -0.243 3.928 4.170 0.001 0.000 0.245 586 I C 1.544 177.671 176.117 0.017 0.000 1.102 586 I CA 1.212 62.511 61.300 -0.001 0.000 1.385 586 I CB -0.146 37.843 38.000 -0.018 0.000 1.064 586 I HN 0.233 nan 8.210 nan 0.000 0.414 587 D N 0.870 121.268 120.400 -0.003 0.000 2.340 587 D HA 0.100 4.740 4.640 0.001 0.000 0.220 587 D C 0.813 177.126 176.300 0.022 0.000 1.039 587 D CA 0.110 54.111 54.000 0.001 0.000 0.866 587 D CB 0.134 40.925 40.800 -0.014 0.000 0.913 587 D HN 0.204 nan 8.370 nan 0.000 0.523 588 L N 0.880 122.126 121.223 0.037 0.000 2.559 588 L HA 0.010 4.350 4.340 0.001 0.000 0.274 588 L C -0.527 176.410 176.870 0.111 0.000 1.205 588 L CA 0.315 55.191 54.840 0.061 0.000 0.907 588 L CB 0.408 42.502 42.059 0.058 0.000 1.153 588 L HN 0.015 nan 8.230 nan 0.000 0.490 589 C N 6.869 126.219 119.300 0.083 0.000 3.277 589 C HA 0.547 5.007 4.460 0.001 0.000 0.352 589 C C -0.172 174.843 174.990 0.043 0.000 0.998 589 C CA -0.587 58.484 59.018 0.089 0.000 1.303 589 C CB -1.149 26.622 27.740 0.052 0.000 1.698 589 C HN 1.122 nan 8.230 nan 0.000 0.574 590 C N 3.461 122.779 119.300 0.030 0.000 3.276 590 C HA 0.751 5.212 4.460 0.001 0.000 0.370 590 C C -0.408 174.556 174.990 -0.044 0.000 1.624 590 C CA -0.962 58.057 59.018 0.002 0.000 1.179 590 C CB 0.179 27.938 27.740 0.031 0.000 1.909 590 C HN 0.766 nan 8.230 nan 0.000 0.434 594 I N -0.231 120.336 120.570 -0.005 0.000 2.474 594 I HA 0.877 5.047 4.170 0.001 0.000 0.294 594 I C -0.053 176.091 176.117 0.045 0.000 1.005 594 I CA -0.714 60.582 61.300 -0.007 0.000 1.113 594 I CB 2.190 40.177 38.000 -0.021 0.000 1.289 594 I HN 0.530 nan 8.210 nan 0.000 0.436 595 S N 6.067 121.792 115.700 0.043 0.000 2.404 595 S HA 0.442 4.912 4.470 0.001 0.000 0.309 595 S C -0.833 173.834 174.600 0.113 0.000 1.076 595 S CA -0.478 57.763 58.200 0.068 0.000 1.095 595 S CB 0.026 63.242 63.200 0.027 0.000 0.972 595 S HN 0.487 nan 8.310 nan 0.000 0.484 596 F N 6.135 126.077 119.950 -0.012 0.000 2.410 596 F HA 0.513 5.040 4.527 0.001 0.000 0.349 596 F C 0.040 175.837 175.800 -0.006 0.000 1.117 596 F CA -0.936 57.056 58.000 -0.014 0.000 1.104 596 F CB 0.861 39.853 39.000 -0.013 0.000 1.122 596 F HN 0.527 nan 8.300 nan 0.000 0.483 597 N N 8.581 126.844 118.700 -0.728 0.000 2.546 597 N HA 0.278 5.019 4.740 0.001 0.000 0.238 597 N C -2.018 172.900 175.510 -0.987 0.000 0.984 597 N CA -2.393 50.291 53.050 -0.609 0.000 0.935 597 N CB 1.564 39.862 38.487 -0.315 0.000 1.122 597 N HN 0.336 nan 8.380 nan 0.000 0.510 598 P HA -0.075 nan 4.420 nan 0.000 0.217 598 P C 0.796 177.946 177.300 -0.250 0.000 1.150 598 P CA 0.960 63.742 63.100 -0.529 0.000 0.832 598 P CB 0.384 32.023 31.700 -0.101 0.000 0.787 599 S N -0.628 114.953 115.700 -0.199 0.000 2.555 599 S HA 0.075 4.546 4.470 0.001 0.000 0.230 599 S C 1.654 176.189 174.600 -0.108 0.000 0.978 599 S CA 0.672 58.804 58.200 -0.112 0.000 0.934 599 S CB -0.503 62.647 63.200 -0.084 0.000 0.766 599 S HN 0.193 nan 8.310 nan 0.000 0.533 600 L N -0.730 120.396 121.223 -0.161 0.000 3.039 600 L HA 0.339 4.680 4.340 0.001 0.000 0.269 600 L C 0.910 177.722 176.870 -0.096 0.000 1.169 600 L CA -0.038 54.734 54.840 -0.112 0.000 0.986 600 L CB 0.284 42.277 42.059 -0.110 0.000 1.377 600 L HN 0.156 nan 8.230 nan 0.000 0.575 601 S N 0.809 116.424 115.700 -0.142 0.000 3.482 601 S HA -0.172 4.299 4.470 0.001 0.000 0.294 601 S C 0.071 174.726 174.600 0.091 0.000 1.244 601 S CA 1.657 59.853 58.200 -0.007 0.000 0.911 601 S CB -0.727 62.498 63.200 0.042 0.000 1.070 601 S HN 0.733 nan 8.310 nan 0.000 0.614 602 K N -0.914 119.485 120.400 -0.003 0.000 2.499 602 K HA 0.897 5.217 4.320 0.001 0.000 0.284 602 K C -0.701 175.959 176.600 0.100 0.000 1.039 602 K CA -0.438 55.927 56.287 0.129 0.000 0.873 602 K CB 0.659 33.196 32.500 0.062 0.000 1.545 602 K HN 0.521 nan 8.250 nan 0.000 0.402 606 L N 2.342 123.534 121.223 -0.053 0.000 2.357 606 L HA 0.738 5.079 4.340 0.001 0.000 0.211 606 L C 0.877 177.762 176.870 0.025 0.000 1.075 606 L CA 1.258 56.096 54.840 -0.003 0.000 0.830 606 L CB 0.394 42.457 42.059 0.008 0.000 0.996 606 L HN 0.829 nan 8.230 nan 0.000 0.467 607 A N -0.108 122.728 122.820 0.026 0.000 2.601 607 A HA 0.727 5.048 4.320 0.001 0.000 0.291 607 A C -1.655 175.965 177.584 0.061 0.000 1.075 607 A CA -0.471 51.598 52.037 0.053 0.000 0.671 607 A CB 1.248 20.277 19.000 0.049 0.000 1.277 607 A HN -0.008 nan 8.150 nan 0.000 0.417 608 L N 0.592 121.862 121.223 0.080 0.000 2.370 608 L HA 0.801 5.141 4.340 0.001 0.000 0.266 608 L C -0.314 176.598 176.870 0.069 0.000 1.002 608 L CA -0.498 54.390 54.840 0.081 0.000 0.818 608 L CB 2.240 44.366 42.059 0.111 0.000 1.325 608 L HN 0.886 nan 8.230 nan 0.000 0.418 609 Q N 1.696 121.533 119.800 0.061 0.000 2.284 609 Q HA 0.269 4.609 4.340 0.001 0.000 0.269 609 Q C -1.768 174.280 176.000 0.078 0.000 1.026 609 Q CA -0.750 55.101 55.803 0.080 0.000 0.831 609 Q CB 2.587 31.389 28.738 0.107 0.000 1.322 609 Q HN 0.550 nan 8.270 nan 0.000 0.419 610 D N 2.385 122.842 120.400 0.095 0.000 2.382 610 D HA 0.126 4.767 4.640 0.001 0.000 0.245 610 D C 0.341 176.737 176.300 0.160 0.000 1.120 610 D CA 0.099 54.156 54.000 0.094 0.000 0.890 610 D CB 1.292 42.139 40.800 0.078 0.000 1.201 610 D HN 0.481 nan 8.370 nan 0.000 0.433 611 V N 0.727 120.729 119.914 0.147 0.000 2.740 611 V HA 0.257 4.378 4.120 0.001 0.000 0.303 611 V C 0.041 176.308 176.094 0.288 0.000 1.054 611 V CA -0.522 61.945 62.300 0.279 0.000 1.106 611 V CB 0.709 32.633 31.823 0.168 0.000 0.957 611 V HN 0.668 nan 8.190 nan 0.000 0.486 615 H N 1.130 120.211 119.070 0.019 0.000 2.357 615 H HA -0.066 4.491 4.556 0.001 0.000 0.301 615 H C 2.257 177.587 175.328 0.003 0.000 1.082 615 H CA 1.514 57.573 56.048 0.018 0.000 1.342 615 H CB -0.121 29.685 29.762 0.074 0.000 1.389 615 H HN 0.186 nan 8.280 nan 0.000 0.511 616 L N 1.614 122.913 121.223 0.128 0.000 2.012 616 L HA -0.138 4.203 4.340 0.001 0.000 0.210 616 L C 2.120 179.009 176.870 0.032 0.000 1.073 616 L CA 1.708 56.594 54.840 0.077 0.000 0.748 616 L CB -0.420 41.676 42.059 0.062 0.000 0.891 616 L HN 0.036 nan 8.230 nan 0.000 0.431 617 E N -0.093 120.115 120.200 0.013 0.000 2.077 617 E HA -0.172 4.178 4.350 0.001 0.000 0.193 617 E C 2.000 178.594 176.600 -0.010 0.000 0.989 617 E CA 1.087 57.485 56.400 -0.003 0.000 0.800 617 E CB -0.502 29.190 29.700 -0.013 0.000 0.746 617 E HN 0.602 nan 8.360 nan 0.000 0.452 618 N N 0.879 119.573 118.700 -0.010 0.000 2.166 618 N HA -0.140 4.601 4.740 0.001 0.000 0.186 618 N C 1.958 177.432 175.510 -0.060 0.000 1.019 618 N CA 0.530 53.563 53.050 -0.029 0.000 0.856 618 N CB -0.332 38.143 38.487 -0.020 0.000 0.993 618 N HN 0.107 nan 8.380 nan 0.000 0.426 619 L N 1.738 122.921 121.223 -0.067 0.000 2.056 619 L HA -0.066 4.275 4.340 0.001 0.000 0.207 619 L C 1.950 178.794 176.870 -0.043 0.000 1.078 619 L CA 1.679 56.463 54.840 -0.095 0.000 0.749 619 L CB -0.324 41.689 42.059 -0.077 0.000 0.901 619 L HN -0.021 nan 8.230 nan 0.000 0.433 620 K N -0.574 119.816 120.400 -0.018 0.000 2.057 620 K HA -0.227 4.093 4.320 0.001 0.000 0.207 620 K C 2.175 178.768 176.600 -0.012 0.000 1.049 620 K CA 1.635 57.918 56.287 -0.007 0.000 0.931 620 K CB -0.186 32.314 32.500 0.000 0.000 0.714 620 K HN 0.250 nan 8.250 nan 0.000 0.440 621 K N 1.692 122.082 120.400 -0.018 0.000 2.026 621 K HA -0.188 4.133 4.320 0.001 0.000 0.208 621 K C 1.974 178.562 176.600 -0.019 0.000 1.048 621 K CA 1.568 57.845 56.287 -0.017 0.000 0.929 621 K CB -0.017 32.472 32.500 -0.018 0.000 0.713 621 K HN 0.101 nan 8.250 nan 0.000 0.439 622 R N 0.407 120.889 120.500 -0.031 0.000 2.323 622 R HA 0.006 4.346 4.340 0.001 0.000 0.198 622 R C 1.054 177.343 176.300 -0.018 0.000 0.988 622 R CA 0.703 56.786 56.100 -0.029 0.000 1.041 622 R CB 0.046 30.317 30.300 -0.048 0.000 0.926 622 R HN 0.263 nan 8.270 nan 0.000 0.476 623 L N -0.575 120.640 121.223 -0.013 0.000 3.174 623 L HA 0.279 4.620 4.340 0.001 0.000 0.283 623 L C 0.489 177.359 176.870 -0.001 0.000 1.187 623 L CA -0.200 54.638 54.840 -0.004 0.000 1.018 623 L CB 0.499 42.559 42.059 0.001 0.000 1.433 623 L HN 0.106 nan 8.230 nan 0.000 0.593 624 N N 0.589 119.287 118.700 -0.002 0.000 2.332 624 N HA 0.076 4.816 4.740 0.001 0.000 0.190 624 N C 0.261 175.770 175.510 -0.001 0.000 1.117 624 N CA 0.225 53.274 53.050 -0.000 0.000 0.883 624 N CB 0.994 39.481 38.487 0.000 0.000 1.089 624 N HN 0.404 nan 8.380 nan 0.000 0.480 625 K N 0.000 120.399 120.400 -0.002 0.000 2.780 625 K HA 0.000 4.321 4.320 0.001 0.000 0.191 625 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 625 K CB 0.000 32.498 32.500 -0.003 0.000 1.064 625 K HN 0.000 nan 8.250 nan 0.000 0.543