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 3nh9_1_A DATA FIRST_RESID 556 DATA SEQUENCE HMFIDMENMF DLLKEETEVK DLPGAGPLRF QKGRIEFENV HFSYADGRET DATA SEQUENCE LQDVSFTVMP GQTLALVGPS GAGKSTILRL LFRFYDISSG CIRIDGQDIS DATA SEQUENCE QVTQASLRSH IGVVPQDTVL FNDTIADNIR YGRVTAGNDE VEAAAQAAGI DATA SEQUENCE HDAIMAFPEG YRTQVGERGL KLSGGEKQRV AIARTILKAP GIILLDEATS DATA SEQUENCE ALDTSNERAI QASLAKVCAN RTTIVVAHRL STVVNADQIL VIKDGCIVER DATA SEQUENCE GRHEALLSRG GVYADMWQLQ QGQ 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 556 H HA 0.000 nan 4.556 nan 0.000 0.296 556 H C 0.000 175.290 175.328 -0.063 0.000 0.993 556 H CA 0.000 56.048 56.048 0.000 0.000 1.023 556 H CB 0.000 29.753 29.762 -0.014 0.000 1.292 557 M N -0.829 118.715 119.600 -0.093 0.000 2.476 557 M HA 0.165 4.646 4.480 0.001 0.000 0.262 557 M C 0.024 176.072 176.300 -0.421 0.000 1.079 557 M CA 1.713 56.821 55.300 -0.319 0.000 1.104 557 M CB -0.281 32.025 32.600 -0.491 0.000 1.409 557 M HN 0.045 nan 8.290 nan 0.000 0.467 558 F N 0.776 120.730 119.950 0.006 0.000 2.639 558 F HA 0.477 5.004 4.527 0.000 0.000 0.302 558 F C 0.416 176.214 175.800 -0.004 0.000 1.097 558 F CA -0.672 57.326 58.000 -0.003 0.000 1.294 558 F CB 0.092 39.081 39.000 -0.018 0.000 1.027 558 F HN 0.007 nan 8.300 nan 0.000 0.550 559 I N 0.834 121.477 120.570 0.120 0.000 2.519 559 I HA 0.027 4.197 4.170 0.001 0.000 0.287 559 I C -0.014 176.148 176.117 0.075 0.000 1.047 559 I CA -0.212 61.140 61.300 0.087 0.000 1.381 559 I CB 0.644 38.691 38.000 0.079 0.000 1.417 559 I HN -0.093 nan 8.210 nan 0.000 0.540 560 D N 6.378 126.820 120.400 0.069 0.000 2.359 560 D HA 0.116 4.757 4.640 0.001 0.000 0.230 560 D C 0.670 177.012 176.300 0.069 0.000 1.118 560 D CA -0.339 53.703 54.000 0.070 0.000 0.844 560 D CB 1.264 42.106 40.800 0.069 0.000 1.059 560 D HN 0.514 nan 8.370 nan 0.000 0.493 561 M N 3.228 122.877 119.600 0.082 0.000 2.149 561 M HA -0.151 4.329 4.480 0.001 0.000 0.261 561 M C 1.635 178.059 176.300 0.206 0.000 1.064 561 M CA 1.585 56.944 55.300 0.098 0.000 1.102 561 M CB 0.092 32.778 32.600 0.144 0.000 1.369 561 M HN 0.526 nan 8.290 nan 0.000 0.408 562 E N 0.087 120.414 120.200 0.212 0.000 2.077 562 E HA -0.274 4.076 4.350 0.001 0.000 0.193 562 E C 1.794 178.505 176.600 0.185 0.000 0.989 562 E CA 1.481 58.019 56.400 0.230 0.000 0.800 562 E CB -0.305 29.473 29.700 0.130 0.000 0.746 562 E HN 0.676 nan 8.360 nan 0.000 0.452 563 N N -0.150 118.619 118.700 0.115 0.000 2.223 563 N HA -0.155 4.585 4.740 0.001 0.000 0.185 563 N C 1.795 177.344 175.510 0.065 0.000 1.016 563 N CA 1.078 54.177 53.050 0.082 0.000 0.863 563 N CB 0.019 38.539 38.487 0.056 0.000 0.983 563 N HN 0.216 nan 8.380 nan 0.000 0.429 564 M N -0.189 119.428 119.600 0.028 0.000 2.159 564 M HA -0.101 4.379 4.480 0.001 0.000 0.263 564 M C 1.610 177.871 176.300 -0.066 0.000 1.063 564 M CA 1.006 56.268 55.300 -0.064 0.000 1.110 564 M CB -1.224 31.275 32.600 -0.169 0.000 1.374 564 M HN 0.108 nan 8.290 nan 0.000 0.411 565 F N 1.129 121.097 119.950 0.031 0.000 2.234 565 F HA -0.132 4.395 4.527 0.000 0.000 0.296 565 F C 2.172 177.992 175.800 0.033 0.000 1.089 565 F CA 1.059 59.077 58.000 0.031 0.000 1.343 565 F CB -0.560 38.456 39.000 0.027 0.000 1.040 565 F HN 0.178 nan 8.300 nan 0.000 0.498 566 D N 0.295 120.823 120.400 0.213 0.000 2.097 566 D HA -0.153 4.487 4.640 0.001 0.000 0.195 566 D C 2.478 178.839 176.300 0.102 0.000 0.989 566 D CA 1.207 55.286 54.000 0.132 0.000 0.827 566 D CB -0.519 40.341 40.800 0.100 0.000 0.966 566 D HN 0.205 nan 8.370 nan 0.000 0.456 567 L N 0.246 121.516 121.223 0.078 0.000 2.046 567 L HA -0.139 4.202 4.340 0.001 0.000 0.208 567 L C 2.626 179.533 176.870 0.062 0.000 1.077 567 L CA 0.579 55.452 54.840 0.056 0.000 0.747 567 L CB -0.309 41.768 42.059 0.030 0.000 0.896 567 L HN 0.068 nan 8.230 nan 0.000 0.432 568 L N -0.071 121.190 121.223 0.062 0.000 2.046 568 L HA -0.262 4.078 4.340 0.001 0.000 0.208 568 L C 2.715 179.651 176.870 0.109 0.000 1.077 568 L CA 1.420 56.304 54.840 0.073 0.000 0.747 568 L CB -0.292 41.810 42.059 0.072 0.000 0.896 568 L HN 0.258 nan 8.230 nan 0.000 0.432 569 K N 0.492 120.968 120.400 0.127 0.000 2.057 569 K HA -0.213 4.108 4.320 0.001 0.000 0.207 569 K C 1.803 178.473 176.600 0.116 0.000 1.049 569 K CA 1.503 57.863 56.287 0.122 0.000 0.931 569 K CB -0.002 32.567 32.500 0.115 0.000 0.714 569 K HN 0.265 nan 8.250 nan 0.000 0.440 570 E N 0.236 120.500 120.200 0.107 0.000 2.331 570 E HA -0.194 4.157 4.350 0.001 0.000 0.199 570 E C 1.601 178.288 176.600 0.144 0.000 1.008 570 E CA 1.085 57.551 56.400 0.110 0.000 0.843 570 E CB 0.061 29.815 29.700 0.089 0.000 0.761 570 E HN 0.444 nan 8.360 nan 0.000 0.507 571 E N -0.301 119.986 120.200 0.146 0.000 2.152 571 E HA -0.082 4.268 4.350 0.001 0.000 0.192 571 E C 1.120 177.896 176.600 0.294 0.000 0.983 571 E CA 1.412 57.921 56.400 0.181 0.000 0.818 571 E CB 0.284 30.056 29.700 0.120 0.000 0.758 571 E HN 0.220 nan 8.360 nan 0.000 0.467 572 T N -1.190 113.515 114.554 0.251 0.000 3.339 572 T HA 0.192 4.543 4.350 0.001 0.000 0.292 572 T C -0.236 174.566 174.700 0.170 0.000 1.012 572 T CA -0.574 61.699 62.100 0.289 0.000 0.937 572 T CB -0.066 68.948 68.868 0.244 0.000 1.164 572 T HN 0.134 nan 8.240 nan 0.000 0.509 573 E N 0.119 120.412 120.200 0.154 0.000 2.340 573 E HA 0.673 5.023 4.350 0.001 0.000 0.273 573 E C -1.843 174.816 176.600 0.099 0.000 0.891 573 E CA -1.153 55.306 56.400 0.099 0.000 0.757 573 E CB 2.461 32.212 29.700 0.085 0.000 1.231 573 E HN 0.012 nan 8.360 nan 0.000 0.439 574 V N 2.817 122.772 119.914 0.069 0.000 2.524 574 V HA 0.396 4.516 4.120 0.001 0.000 0.297 574 V C -0.633 175.487 176.094 0.042 0.000 1.035 574 V CA -0.747 61.591 62.300 0.062 0.000 0.867 574 V CB 1.681 33.539 31.823 0.058 0.000 1.004 574 V HN 0.636 nan 8.190 nan 0.000 0.426 575 K N 2.329 122.751 120.400 0.037 0.000 2.259 575 K HA 0.529 4.849 4.320 0.001 0.000 0.249 575 K C -1.155 175.454 176.600 0.014 0.000 0.942 575 K CA -0.989 55.313 56.287 0.025 0.000 0.816 575 K CB 2.148 34.665 32.500 0.029 0.000 1.155 575 K HN 0.555 nan 8.250 nan 0.000 0.428 576 D N 1.665 122.068 120.400 0.006 0.000 2.372 576 D HA 0.094 4.734 4.640 0.001 0.000 0.243 576 D C 0.081 176.382 176.300 0.003 0.000 1.121 576 D CA -0.300 53.699 54.000 -0.002 0.000 0.898 576 D CB 0.669 41.465 40.800 -0.006 0.000 1.202 576 D HN 0.051 nan 8.370 nan 0.000 0.428 577 L N 3.505 124.728 121.223 0.000 0.000 2.467 577 L HA 0.170 4.510 4.340 0.001 0.000 0.270 577 L C -1.754 175.117 176.870 0.001 0.000 1.205 577 L CA -1.382 53.459 54.840 0.002 0.000 0.828 577 L CB -0.671 41.388 42.059 -0.001 0.000 1.101 577 L HN 0.252 nan 8.230 nan 0.000 0.479 578 P HA 0.108 nan 4.420 nan 0.000 0.262 578 P C 0.702 178.002 177.300 -0.000 0.000 1.199 578 P CA 0.665 63.766 63.100 0.002 0.000 0.763 578 P CB 0.427 32.129 31.700 0.003 0.000 0.790 579 G N 2.470 111.270 108.800 -0.001 0.000 2.184 579 G HA2 -0.225 3.735 3.960 0.001 0.000 0.264 579 G HA3 -0.225 3.735 3.960 0.001 0.000 0.264 579 G C 0.478 175.376 174.900 -0.003 0.000 0.975 579 G CA 0.082 45.181 45.100 -0.002 0.000 0.642 579 G HN 0.895 nan 8.290 nan 0.000 0.536 580 A N 0.200 123.018 122.820 -0.004 0.000 2.565 580 A HA 0.561 4.882 4.320 0.001 0.000 0.237 580 A C 1.275 178.857 177.584 -0.004 0.000 1.053 580 A CA 1.389 53.423 52.037 -0.005 0.000 0.755 580 A CB 0.249 19.244 19.000 -0.007 0.000 0.980 580 A HN 1.817 nan 8.150 nan 0.000 0.506 581 G N 1.474 110.272 108.800 -0.003 0.000 2.535 581 G HA2 0.627 4.588 3.960 0.001 0.000 0.303 581 G HA3 0.627 4.588 3.960 0.001 0.000 0.303 581 G C -2.583 172.321 174.900 0.007 0.000 1.237 581 G CA -1.504 43.597 45.100 0.002 0.000 0.986 581 G HN 0.637 nan 8.290 nan 0.000 0.494 582 P HA 0.099 nan 4.420 nan 0.000 0.269 582 P C -0.146 177.181 177.300 0.045 0.000 1.209 582 P CA -0.485 62.637 63.100 0.036 0.000 0.776 582 P CB 1.096 32.825 31.700 0.048 0.000 0.876 583 L N 3.856 125.122 121.223 0.072 0.000 2.490 583 L HA 0.035 4.376 4.340 0.001 0.000 0.274 583 L C 0.644 177.545 176.870 0.051 0.000 1.201 583 L CA 0.573 55.449 54.840 0.061 0.000 0.869 583 L CB -0.255 41.864 42.059 0.100 0.000 1.123 583 L HN 0.266 nan 8.230 nan 0.000 0.484 584 R N 5.615 126.118 120.500 0.005 0.000 2.391 584 R HA 0.194 4.534 4.340 0.001 0.000 0.310 584 R C -0.967 175.299 176.300 -0.058 0.000 1.174 584 R CA -0.339 55.757 56.100 -0.007 0.000 1.118 584 R CB 0.082 30.370 30.300 -0.020 0.000 1.134 584 R HN 0.532 nan 8.270 nan 0.000 0.524 585 F N 3.482 123.273 119.950 -0.264 0.000 2.438 585 F HA 0.041 4.566 4.527 -0.002 0.000 0.356 585 F C 1.212 176.890 175.800 -0.204 0.000 1.099 585 F CA 0.325 58.103 58.000 -0.370 0.000 1.185 585 F CB 0.793 39.228 39.000 -0.941 0.000 1.115 585 F HN 0.469 nan 8.300 nan 0.000 0.526 586 Q N 3.977 123.395 119.800 -0.637 0.000 2.631 586 Q HA 0.214 4.554 4.340 0.001 0.000 0.220 586 Q C 0.648 176.414 176.000 -0.391 0.000 0.819 586 Q CA -0.158 55.447 55.803 -0.329 0.000 0.914 586 Q CB 0.459 29.082 28.738 -0.191 0.000 1.248 586 Q HN 0.585 nan 8.270 nan 0.000 0.629 587 K N 0.071 120.145 120.400 -0.544 0.000 2.412 587 K HA 0.218 4.538 4.320 0.001 0.000 0.202 587 K C 0.124 176.520 176.600 -0.340 0.000 1.102 587 K CA 0.502 56.615 56.287 -0.291 0.000 1.027 587 K CB 1.531 33.933 32.500 -0.163 0.000 0.931 587 K HN 0.455 nan 8.250 nan 0.000 0.557 588 G N 3.184 111.500 108.800 -0.807 0.000 2.204 588 G HA2 -0.282 3.678 3.960 0.001 0.000 0.244 588 G HA3 -0.282 3.678 3.960 0.001 0.000 0.244 588 G C -0.256 174.570 174.900 -0.123 0.000 1.062 588 G CA 0.178 45.029 45.100 -0.416 0.000 0.798 588 G HN 0.289 nan 8.290 nan 0.000 0.496 589 R N -0.291 120.111 120.500 -0.164 0.000 2.491 589 R HA 0.566 4.906 4.340 0.001 0.000 0.283 589 R C 0.157 176.451 176.300 -0.009 0.000 1.072 589 R CA -0.280 55.786 56.100 -0.057 0.000 1.048 589 R CB 0.241 30.497 30.300 -0.074 0.000 0.983 589 R HN 0.288 nan 8.270 nan 0.000 0.450 590 I N 3.321 123.929 120.570 0.064 0.000 2.433 590 I HA 0.273 4.443 4.170 0.001 0.000 0.292 590 I C -0.523 175.647 176.117 0.088 0.000 1.001 590 I CA -0.509 60.859 61.300 0.113 0.000 1.119 590 I CB 2.080 40.216 38.000 0.227 0.000 1.289 590 I HN 0.614 nan 8.210 nan 0.000 0.438 591 E N 5.025 125.242 120.200 0.029 0.000 2.224 591 E HA 0.483 4.833 4.350 0.001 0.000 0.265 591 E C -1.538 175.007 176.600 -0.092 0.000 0.878 591 E CA -0.602 55.766 56.400 -0.052 0.000 0.759 591 E CB 2.155 31.822 29.700 -0.056 0.000 1.164 591 E HN 0.237 nan 8.360 nan 0.000 0.414 592 F N 1.940 121.489 119.950 -0.668 0.000 2.427 592 F HA 0.318 4.846 4.527 0.002 0.000 0.346 592 F C 0.052 175.637 175.800 -0.358 0.000 1.120 592 F CA -0.792 56.861 58.000 -0.578 0.000 1.033 592 F CB 1.498 39.947 39.000 -0.917 0.000 1.126 592 F HN 0.321 nan 8.300 nan 0.000 0.462 593 E N 2.444 122.583 120.200 -0.102 0.000 2.182 593 E HA 0.270 4.620 4.350 0.001 0.000 0.258 593 E C -0.745 175.849 176.600 -0.011 0.000 0.879 593 E CA -0.734 55.638 56.400 -0.048 0.000 0.754 593 E CB 0.694 30.362 29.700 -0.053 0.000 1.162 593 E HN 0.618 nan 8.360 nan 0.000 0.419 594 N N 0.499 119.214 118.700 0.025 0.000 2.714 594 N HA -0.185 4.555 4.740 0.001 0.000 0.252 594 N C -0.869 174.690 175.510 0.082 0.000 1.014 594 N CA 0.192 53.277 53.050 0.059 0.000 0.735 594 N CB -0.835 37.710 38.487 0.096 0.000 0.924 594 N HN 0.164 nan 8.380 nan 0.000 0.540 595 V N 1.384 121.320 119.914 0.036 0.000 2.455 595 V HA 0.075 4.196 4.120 0.001 0.000 0.273 595 V C 0.677 176.769 176.094 -0.002 0.000 1.045 595 V CA -0.056 62.279 62.300 0.058 0.000 0.976 595 V CB 0.550 32.419 31.823 0.078 0.000 0.993 595 V HN 0.328 nan 8.190 nan 0.000 0.475 596 H N 4.786 123.911 119.070 0.091 0.000 2.469 596 H HA 0.527 5.084 4.556 0.001 0.000 0.342 596 H C -1.138 174.289 175.328 0.165 0.000 1.115 596 H CA -0.388 55.720 56.048 0.101 0.000 1.204 596 H CB 2.280 32.071 29.762 0.049 0.000 1.492 596 H HN 0.577 nan 8.280 nan 0.000 0.499 597 F N 0.957 120.939 119.950 0.055 0.000 2.615 597 F HA 0.331 4.859 4.527 0.001 0.000 0.312 597 F C -1.355 174.392 175.800 -0.088 0.000 1.119 597 F CA -0.396 57.582 58.000 -0.036 0.000 0.979 597 F CB 2.024 40.967 39.000 -0.094 0.000 1.266 597 F HN 0.285 nan 8.300 nan 0.000 0.444 598 S N 4.892 119.798 115.700 -1.322 0.000 2.532 598 S HA 0.359 4.829 4.470 0.001 0.000 0.299 598 S C -0.044 173.696 174.600 -1.433 0.000 1.105 598 S CA -0.402 57.192 58.200 -1.010 0.000 1.018 598 S CB 1.114 64.052 63.200 -0.437 0.000 1.021 598 S HN 0.684 nan 8.310 nan 0.000 0.483 599 Y N 2.021 121.855 120.300 -0.776 0.000 2.109 599 Y HA 0.058 4.608 4.550 0.000 0.000 0.285 599 Y C 2.117 177.859 175.900 -0.263 0.000 1.131 599 Y CA 1.561 59.392 58.100 -0.449 0.000 1.121 599 Y CB -0.024 38.330 38.460 -0.177 0.000 0.987 599 Y HN 0.750 nan 8.280 nan 0.000 0.495 600 A N -1.085 121.731 122.820 -0.007 0.000 2.594 600 A HA 0.207 4.527 4.320 0.001 0.000 0.287 600 A C 0.536 178.102 177.584 -0.031 0.000 1.227 600 A CA 0.477 52.516 52.037 0.004 0.000 0.952 600 A CB -0.150 18.868 19.000 0.029 0.000 1.161 600 A HN 0.486 nan 8.150 nan 0.000 0.524 601 D N -1.910 118.441 120.400 -0.083 0.000 3.076 601 D HA -0.185 4.456 4.640 0.001 0.000 0.218 601 D C 1.031 177.305 176.300 -0.044 0.000 1.156 601 D CA 1.248 55.206 54.000 -0.069 0.000 0.921 601 D CB -1.149 39.626 40.800 -0.042 0.000 1.113 601 D HN 0.533 nan 8.370 nan 0.000 0.418 602 G N 0.023 108.800 108.800 -0.037 0.000 2.490 602 G HA2 0.135 4.095 3.960 0.001 0.000 0.211 602 G HA3 0.135 4.095 3.960 0.001 0.000 0.211 602 G C 0.724 175.613 174.900 -0.020 0.000 1.159 602 G CA 0.568 45.656 45.100 -0.020 0.000 0.819 602 G HN 0.490 nan 8.290 nan 0.000 0.539 603 R N -0.360 120.122 120.500 -0.029 0.000 2.664 603 R HA 0.386 4.726 4.340 0.001 0.000 0.260 603 R C -1.650 174.633 176.300 -0.027 0.000 1.062 603 R CA -0.800 55.292 56.100 -0.014 0.000 0.902 603 R CB 1.142 31.447 30.300 0.007 0.000 1.258 603 R HN -0.023 nan 8.270 nan 0.000 0.465 604 E N 1.467 121.665 120.200 -0.003 0.000 2.129 604 E HA 0.005 4.355 4.350 0.001 0.000 0.283 604 E C 0.250 176.865 176.600 0.025 0.000 1.080 604 E CA 0.098 56.499 56.400 0.002 0.000 0.867 604 E CB 1.703 31.436 29.700 0.054 0.000 1.056 604 E HN 0.663 nan 8.360 nan 0.000 0.404 605 T N 3.234 117.793 114.554 0.008 0.000 3.009 605 T HA 0.070 4.421 4.350 0.001 0.000 0.258 605 T C 0.575 175.349 174.700 0.123 0.000 1.063 605 T CA 0.454 62.610 62.100 0.094 0.000 1.139 605 T CB 0.217 69.181 68.868 0.159 0.000 0.890 605 T HN 0.277 nan 8.240 nan 0.000 0.471 606 L N 1.669 122.967 121.223 0.125 0.000 2.385 606 L HA 0.561 4.902 4.340 0.001 0.000 0.273 606 L C -0.708 176.171 176.870 0.015 0.000 0.990 606 L CA -0.847 54.059 54.840 0.110 0.000 0.821 606 L CB 2.316 44.483 42.059 0.181 0.000 1.279 606 L HN 0.121 nan 8.230 nan 0.000 0.412 607 Q N 2.740 122.507 119.800 -0.055 0.000 2.363 607 Q HA 0.162 4.502 4.340 0.001 0.000 0.265 607 Q C -0.905 174.901 176.000 -0.324 0.000 1.032 607 Q CA -0.430 55.259 55.803 -0.190 0.000 0.746 607 Q CB 1.041 29.762 28.738 -0.029 0.000 1.237 607 Q HN 0.606 nan 8.270 nan 0.000 0.475 608 D N 2.062 121.958 120.400 -0.841 0.000 2.737 608 D HA -0.156 4.484 4.640 0.001 0.000 0.238 608 D C -1.583 174.645 176.300 -0.119 0.000 1.157 608 D CA 0.512 54.253 54.000 -0.432 0.000 0.694 608 D CB -0.668 40.057 40.800 -0.125 0.000 1.021 608 D HN 0.237 nan 8.370 nan 0.000 0.420 609 V N 1.735 121.619 119.914 -0.049 0.000 2.385 609 V HA 0.458 4.578 4.120 0.001 0.000 0.269 609 V C 0.479 176.654 176.094 0.136 0.000 1.043 609 V CA -0.154 62.207 62.300 0.101 0.000 0.906 609 V CB 1.610 33.551 31.823 0.197 0.000 0.995 609 V HN 0.368 nan 8.190 nan 0.000 0.467 610 S N 6.396 122.171 115.700 0.125 0.000 2.502 610 S HA 0.921 5.391 4.470 0.001 0.000 0.304 610 S C -0.726 173.979 174.600 0.175 0.000 1.097 610 S CA -0.595 57.651 58.200 0.077 0.000 1.045 610 S CB 1.559 64.789 63.200 0.051 0.000 1.019 610 S HN 0.683 nan 8.310 nan 0.000 0.481 611 F N -1.465 118.522 119.950 0.062 0.000 2.741 611 F HA 0.770 5.297 4.527 0.001 0.000 0.311 611 F C -1.194 174.629 175.800 0.038 0.000 1.149 611 F CA -0.830 57.175 58.000 0.009 0.000 0.930 611 F CB 0.886 39.847 39.000 -0.065 0.000 1.312 611 F HN 0.338 nan 8.300 nan 0.000 0.450 612 T N 1.780 116.515 114.554 0.302 0.000 2.848 612 T HA 0.650 5.000 4.350 0.001 0.000 0.285 612 T C -1.277 173.570 174.700 0.245 0.000 0.995 612 T CA -0.700 61.519 62.100 0.198 0.000 0.970 612 T CB 1.822 70.745 68.868 0.091 0.000 0.976 612 T HN 0.628 nan 8.240 nan 0.000 0.441 613 V N 4.605 124.652 119.914 0.222 0.000 2.334 613 V HA 0.396 4.516 4.120 0.001 0.000 0.281 613 V C 0.180 176.323 176.094 0.082 0.000 1.016 613 V CA -0.993 61.391 62.300 0.140 0.000 0.832 613 V CB 1.065 32.977 31.823 0.148 0.000 0.999 613 V HN 0.809 nan 8.190 nan 0.000 0.439 614 M N 5.241 124.870 119.600 0.049 0.000 2.226 614 M HA 0.335 4.815 4.480 0.001 0.000 0.324 614 M C -2.331 173.981 176.300 0.020 0.000 1.112 614 M CA -2.524 52.790 55.300 0.023 0.000 1.176 614 M CB -0.099 32.508 32.600 0.012 0.000 1.430 614 M HN 0.245 nan 8.290 nan 0.000 0.462 615 P HA 0.094 nan 4.420 nan 0.000 0.261 615 P C 0.690 178.004 177.300 0.023 0.000 1.183 615 P CA 1.062 64.165 63.100 0.004 0.000 0.761 615 P CB 0.234 31.918 31.700 -0.026 0.000 0.785 616 G N 1.715 110.542 108.800 0.044 0.000 2.184 616 G HA2 -0.269 3.691 3.960 0.001 0.000 0.264 616 G HA3 -0.269 3.691 3.960 0.001 0.000 0.264 616 G C 0.172 175.092 174.900 0.033 0.000 0.975 616 G CA -0.199 44.927 45.100 0.044 0.000 0.642 616 G HN 0.558 nan 8.290 nan 0.000 0.536 617 Q N 0.056 119.873 119.800 0.029 0.000 2.256 617 Q HA 0.594 4.935 4.340 0.001 0.000 0.232 617 Q C -0.185 175.825 176.000 0.017 0.000 0.965 617 Q CA 0.042 55.855 55.803 0.017 0.000 0.908 617 Q CB 1.015 29.761 28.738 0.013 0.000 1.209 617 Q HN 0.228 nan 8.270 nan 0.000 0.489 618 T N 1.525 116.079 114.554 0.000 0.000 2.823 618 T HA 0.517 4.868 4.350 0.001 0.000 0.279 618 T C -1.176 173.502 174.700 -0.037 0.000 0.998 618 T CA -0.585 61.509 62.100 -0.009 0.000 0.994 618 T CB 0.800 69.664 68.868 -0.007 0.000 0.960 618 T HN 0.287 nan 8.240 nan 0.000 0.448 619 L N 3.049 124.235 121.223 -0.060 0.000 2.356 619 L HA 0.822 5.162 4.340 0.001 0.000 0.277 619 L C -0.674 176.115 176.870 -0.135 0.000 0.996 619 L CA -0.543 54.221 54.840 -0.127 0.000 0.822 619 L CB 1.070 43.008 42.059 -0.201 0.000 1.256 619 L HN 0.752 nan 8.230 nan 0.000 0.413 620 A N 6.201 128.943 122.820 -0.130 0.000 2.304 620 A HA 0.757 5.078 4.320 0.001 0.000 0.323 620 A C -1.115 176.388 177.584 -0.136 0.000 1.195 620 A CA -0.541 51.435 52.037 -0.101 0.000 0.826 620 A CB 0.571 19.541 19.000 -0.050 0.000 1.184 620 A HN 0.721 nan 8.150 nan 0.000 0.496 621 L N 3.614 124.757 121.223 -0.134 0.000 2.296 621 L HA 0.687 5.027 4.340 0.001 0.000 0.286 621 L C -0.048 176.767 176.870 -0.092 0.000 1.023 621 L CA -0.768 53.987 54.840 -0.141 0.000 0.812 621 L CB 1.340 43.308 42.059 -0.151 0.000 1.223 621 L HN 0.656 nan 8.230 nan 0.000 0.421 622 V N -0.026 119.856 119.914 -0.054 0.000 3.167 622 V HA 1.118 5.238 4.120 0.001 0.000 0.310 622 V C -0.122 175.971 176.094 -0.002 0.000 1.207 622 V CA -0.088 62.197 62.300 -0.025 0.000 1.059 622 V CB 1.713 33.572 31.823 0.060 0.000 1.079 622 V HN 0.952 nan 8.190 nan 0.000 0.446 623 G N 0.588 109.390 108.800 0.004 0.000 2.369 623 G HA2 0.383 4.343 3.960 0.001 0.000 0.307 623 G HA3 0.383 4.343 3.960 0.001 0.000 0.307 623 G C -3.401 171.506 174.900 0.012 0.000 1.327 623 G CA -0.082 45.030 45.100 0.019 0.000 0.963 623 G HN 0.936 nan 8.290 nan 0.000 0.590 624 P HA 0.461 nan 4.420 nan 0.000 0.277 624 P C 0.371 177.693 177.300 0.037 0.000 1.276 624 P CA -0.181 62.936 63.100 0.028 0.000 0.788 624 P CB 0.559 32.276 31.700 0.029 0.000 1.114 625 S N -1.037 114.690 115.700 0.045 0.000 2.563 625 S HA 0.318 4.788 4.470 0.001 0.000 0.284 625 S C 1.388 176.020 174.600 0.054 0.000 1.331 625 S CA 1.115 59.348 58.200 0.054 0.000 1.047 625 S CB -0.782 62.448 63.200 0.050 0.000 0.859 625 S HN 0.940 nan 8.310 nan 0.000 0.514 626 G N 1.249 110.088 108.800 0.065 0.000 2.179 626 G HA2 -0.257 3.703 3.960 0.001 0.000 0.257 626 G HA3 -0.257 3.703 3.960 0.001 0.000 0.257 626 G C 0.730 175.680 174.900 0.085 0.000 1.010 626 G CA 0.476 45.621 45.100 0.075 0.000 0.736 626 G HN 1.028 nan 8.290 nan 0.000 0.513 627 A N -0.869 121.996 122.820 0.076 0.000 2.016 627 A HA 0.543 4.863 4.320 0.001 0.000 0.217 627 A C 2.510 180.148 177.584 0.090 0.000 1.162 627 A CA 2.058 54.137 52.037 0.070 0.000 0.662 627 A CB -0.198 18.830 19.000 0.046 0.000 0.812 627 A HN 2.444 nan 8.150 nan 0.000 0.450 628 G N -1.074 107.798 108.800 0.119 0.000 2.159 628 G HA2 -0.182 3.779 3.960 0.001 0.000 0.170 628 G HA3 -0.182 3.779 3.960 0.001 0.000 0.170 628 G C 0.784 175.755 174.900 0.117 0.000 1.007 628 G CA 0.495 45.686 45.100 0.151 0.000 0.672 628 G HN 0.448 nan 8.290 nan 0.000 0.507 629 K N 0.661 121.110 120.400 0.082 0.000 1.984 629 K HA 0.025 4.345 4.320 0.001 0.000 0.209 629 K C 2.620 179.261 176.600 0.068 0.000 1.046 629 K CA 1.667 57.976 56.287 0.037 0.000 0.934 629 K CB -0.302 32.200 32.500 0.003 0.000 0.717 629 K HN 0.237 nan 8.250 nan 0.000 0.438 630 S N 0.716 116.482 115.700 0.110 0.000 2.382 630 S HA -0.138 4.332 4.470 0.001 0.000 0.228 630 S C 2.005 176.723 174.600 0.198 0.000 1.027 630 S CA 1.700 59.987 58.200 0.144 0.000 0.991 630 S CB -0.477 62.820 63.200 0.162 0.000 0.823 630 S HN 0.338 nan 8.310 nan 0.000 0.469 631 T N 2.633 117.332 114.554 0.241 0.000 2.685 631 T HA -0.136 4.214 4.350 0.001 0.000 0.268 631 T C 1.661 176.461 174.700 0.166 0.000 1.034 631 T CA 1.420 63.667 62.100 0.245 0.000 1.149 631 T CB -0.514 68.504 68.868 0.251 0.000 0.860 631 T HN 0.341 nan 8.240 nan 0.000 0.449 632 I N 0.585 121.247 120.570 0.154 0.000 2.286 632 I HA -0.144 4.026 4.170 0.001 0.000 0.248 632 I C 2.184 178.437 176.117 0.227 0.000 1.115 632 I CA 1.129 62.538 61.300 0.181 0.000 1.392 632 I CB -0.348 37.648 38.000 -0.007 0.000 1.065 632 I HN 0.237 nan 8.210 nan 0.000 0.418 633 L N -0.139 121.177 121.223 0.154 0.000 2.093 633 L HA -0.156 4.184 4.340 0.001 0.000 0.208 633 L C 2.653 179.614 176.870 0.153 0.000 1.085 633 L CA 1.288 56.213 54.840 0.142 0.000 0.755 633 L CB -0.754 41.355 42.059 0.082 0.000 0.904 633 L HN 0.193 nan 8.230 nan 0.000 0.435 634 R N 0.220 120.843 120.500 0.204 0.000 2.115 634 R HA -0.068 4.273 4.340 0.001 0.000 0.230 634 R C 2.286 178.712 176.300 0.211 0.000 1.111 634 R CA 0.982 57.249 56.100 0.278 0.000 0.976 634 R CB -0.261 30.376 30.300 0.561 0.000 0.870 634 R HN 0.355 nan 8.270 nan 0.000 0.445 635 L N 0.272 121.589 121.223 0.158 0.000 2.109 635 L HA -0.127 4.214 4.340 0.001 0.000 0.207 635 L C 2.299 179.224 176.870 0.091 0.000 1.086 635 L CA 0.456 55.330 54.840 0.056 0.000 0.760 635 L CB -0.283 41.753 42.059 -0.038 0.000 0.910 635 L HN 0.148 nan 8.230 nan 0.000 0.437 636 L N -0.985 120.371 121.223 0.222 0.000 2.131 636 L HA -0.179 4.161 4.340 0.001 0.000 0.210 636 L C 1.924 178.875 176.870 0.135 0.000 1.092 636 L CA 1.625 56.590 54.840 0.209 0.000 0.759 636 L CB -0.395 41.866 42.059 0.337 0.000 0.903 636 L HN 0.067 nan 8.230 nan 0.000 0.435 637 F N 0.344 120.228 119.950 -0.110 0.000 2.797 637 F HA 0.169 4.695 4.527 -0.001 0.000 0.302 637 F C 1.369 177.028 175.800 -0.235 0.000 1.130 637 F CA -0.032 57.818 58.000 -0.249 0.000 1.387 637 F CB -0.307 38.367 39.000 -0.544 0.000 1.107 637 F HN 0.080 nan 8.300 nan 0.000 0.577 638 R N -0.408 120.072 120.500 -0.033 0.000 3.251 638 R HA -0.268 4.072 4.340 0.001 0.000 0.249 638 R C 0.469 176.804 176.300 0.058 0.000 0.949 638 R CA 0.014 56.104 56.100 -0.016 0.000 0.645 638 R CB -1.790 28.473 30.300 -0.061 0.000 1.065 638 R HN 0.236 nan 8.270 nan 0.000 0.452 639 F N -0.675 119.297 119.950 0.036 0.000 2.234 639 F HA -0.021 4.507 4.527 0.002 0.000 0.299 639 F C 0.848 176.356 175.800 -0.486 0.000 1.087 639 F CA 1.217 59.110 58.000 -0.179 0.000 1.340 639 F CB -0.046 38.847 39.000 -0.177 0.000 1.031 639 F HN 0.163 nan 8.300 nan 0.000 0.500 640 Y N -1.546 118.881 120.300 0.212 0.000 2.605 640 Y HA 0.358 4.908 4.550 -0.000 0.000 0.343 640 Y C 0.015 175.952 175.900 0.061 0.000 1.036 640 Y CA -1.873 56.316 58.100 0.147 0.000 1.065 640 Y CB 0.642 39.202 38.460 0.166 0.000 1.288 640 Y HN -0.364 nan 8.280 nan 0.000 0.481 641 D N 1.889 122.466 120.400 0.294 0.000 2.304 641 D HA 0.340 4.981 4.640 0.001 0.000 0.247 641 D C -0.098 176.365 176.300 0.271 0.000 1.089 641 D CA -0.059 54.057 54.000 0.194 0.000 0.910 641 D CB 1.341 42.237 40.800 0.160 0.000 1.199 641 D HN 0.538 nan 8.370 nan 0.000 0.426 642 I N -1.582 119.090 120.570 0.169 0.000 2.934 642 I HA 0.282 4.452 4.170 0.001 0.000 0.315 642 I C 1.322 177.560 176.117 0.201 0.000 0.997 642 I CA -0.561 60.891 61.300 0.253 0.000 1.184 642 I CB 1.316 39.369 38.000 0.087 0.000 1.400 642 I HN 0.208 nan 8.210 nan 0.000 0.549 643 S N 0.941 116.758 115.700 0.195 0.000 2.483 643 S HA 0.211 4.682 4.470 0.001 0.000 0.221 643 S C 0.714 175.353 174.600 0.064 0.000 1.030 643 S CA 0.387 58.647 58.200 0.100 0.000 0.925 643 S CB -0.472 62.756 63.200 0.047 0.000 0.795 643 S HN 1.003 nan 8.310 nan 0.000 0.511 644 S N -1.007 114.751 115.700 0.097 0.000 2.688 644 S HA 0.753 5.223 4.470 0.001 0.000 0.275 644 S C 0.250 174.912 174.600 0.103 0.000 1.175 644 S CA -0.281 57.958 58.200 0.064 0.000 0.818 644 S CB 0.812 64.010 63.200 -0.003 0.000 1.157 644 S HN 1.785 nan 8.310 nan 0.000 0.482 645 G N -0.495 108.346 108.800 0.068 0.000 2.681 645 G HA2 0.089 4.049 3.960 0.001 0.000 0.220 645 G HA3 0.089 4.049 3.960 0.001 0.000 0.220 645 G C -0.248 174.631 174.900 -0.035 0.000 1.353 645 G CA -0.279 44.842 45.100 0.035 0.000 0.872 645 G HN 2.004 nan 8.290 nan 0.000 0.557 646 C N -0.685 118.556 119.300 -0.098 0.000 2.985 646 C HA 0.726 5.186 4.460 0.001 0.000 0.332 646 C C -0.282 174.544 174.990 -0.272 0.000 1.164 646 C CA -0.641 58.289 59.018 -0.146 0.000 1.347 646 C CB 0.634 28.314 27.740 -0.099 0.000 1.764 646 C HN 0.791 nan 8.230 nan 0.000 0.489 647 I N 4.833 125.208 120.570 -0.325 0.000 2.378 647 I HA 0.584 4.754 4.170 0.001 0.000 0.291 647 I C -0.021 175.956 176.117 -0.232 0.000 0.992 647 I CA -0.356 60.674 61.300 -0.450 0.000 1.154 647 I CB 1.262 38.854 38.000 -0.680 0.000 1.315 647 I HN 0.550 nan 8.210 nan 0.000 0.448 648 R N 6.299 126.700 120.500 -0.165 0.000 2.750 648 R HA 0.731 5.072 4.340 0.001 0.000 0.281 648 R C -1.210 175.060 176.300 -0.050 0.000 0.972 648 R CA -0.895 55.149 56.100 -0.093 0.000 0.912 648 R CB 2.851 33.102 30.300 -0.081 0.000 1.187 648 R HN 0.513 nan 8.270 nan 0.000 0.464 649 I N 2.159 122.704 120.570 -0.042 0.000 2.436 649 I HA 0.134 4.305 4.170 0.001 0.000 0.289 649 I C -0.477 175.577 176.117 -0.104 0.000 1.010 649 I CA -0.473 60.805 61.300 -0.036 0.000 1.098 649 I CB 1.901 39.919 38.000 0.029 0.000 1.266 649 I HN 0.637 nan 8.210 nan 0.000 0.434 650 D N 5.518 125.828 120.400 -0.150 0.000 2.701 650 D HA -0.206 4.434 4.640 0.001 0.000 0.235 650 D C 1.144 177.373 176.300 -0.118 0.000 1.155 650 D CA 1.641 55.533 54.000 -0.180 0.000 0.649 650 D CB -0.835 39.785 40.800 -0.300 0.000 1.050 650 D HN 1.148 nan 8.370 nan 0.000 0.425 651 G N -0.513 108.235 108.800 -0.087 0.000 2.184 651 G HA2 -0.367 3.593 3.960 0.001 0.000 0.264 651 G HA3 -0.367 3.593 3.960 0.001 0.000 0.264 651 G C 0.193 175.056 174.900 -0.063 0.000 0.975 651 G CA 0.584 45.643 45.100 -0.069 0.000 0.642 651 G HN 0.504 nan 8.290 nan 0.000 0.536 652 Q N 0.762 120.522 119.800 -0.065 0.000 2.314 652 Q HA 0.441 4.781 4.340 0.001 0.000 0.259 652 Q C -0.508 175.459 176.000 -0.055 0.000 0.951 652 Q CA -0.779 54.992 55.803 -0.053 0.000 0.909 652 Q CB 1.635 30.346 28.738 -0.046 0.000 1.236 652 Q HN 0.259 nan 8.270 nan 0.000 0.444 653 D N 2.968 123.335 120.400 -0.056 0.000 2.502 653 D HA -0.093 4.547 4.640 0.001 0.000 0.249 653 D C 0.837 177.102 176.300 -0.058 0.000 1.188 653 D CA 0.162 54.122 54.000 -0.065 0.000 0.890 653 D CB 0.709 41.476 40.800 -0.055 0.000 1.140 653 D HN 0.695 nan 8.370 nan 0.000 0.505 654 I N 1.339 121.866 120.570 -0.072 0.000 2.916 654 I HA -0.139 4.031 4.170 0.001 0.000 0.267 654 I C 1.447 177.532 176.117 -0.052 0.000 1.263 654 I CA 0.790 62.055 61.300 -0.058 0.000 1.471 654 I CB -0.287 37.674 38.000 -0.066 0.000 1.089 654 I HN 0.236 nan 8.210 nan 0.000 0.468 655 S N -0.187 115.483 115.700 -0.051 0.000 2.593 655 S HA 0.114 4.584 4.470 0.001 0.000 0.217 655 S C 1.570 176.156 174.600 -0.024 0.000 0.966 655 S CA -0.166 58.014 58.200 -0.034 0.000 0.914 655 S CB -0.100 63.084 63.200 -0.028 0.000 0.776 655 S HN 0.552 nan 8.310 nan 0.000 0.523 656 Q N 1.187 120.971 119.800 -0.027 0.000 2.247 656 Q HA 0.321 4.662 4.340 0.001 0.000 0.211 656 Q C 0.720 176.710 176.000 -0.017 0.000 0.861 656 Q CA 0.083 55.874 55.803 -0.020 0.000 0.949 656 Q CB 0.884 29.610 28.738 -0.021 0.000 1.115 656 Q HN 0.686 nan 8.270 nan 0.000 0.507 657 V N -1.907 117.995 119.914 -0.020 0.000 3.177 657 V HA 0.644 4.764 4.120 0.001 0.000 0.319 657 V C 0.362 176.445 176.094 -0.019 0.000 1.125 657 V CA -0.997 61.295 62.300 -0.013 0.000 1.029 657 V CB 1.148 32.968 31.823 -0.005 0.000 1.119 657 V HN 0.163 nan 8.190 nan 0.000 0.452 658 T N 0.269 114.813 114.554 -0.016 0.000 2.888 658 T HA 0.183 4.533 4.350 0.001 0.000 0.301 658 T C 0.973 175.643 174.700 -0.051 0.000 1.001 658 T CA 0.497 62.580 62.100 -0.028 0.000 1.147 658 T CB 0.829 69.683 68.868 -0.024 0.000 0.931 658 T HN 1.010 nan 8.240 nan 0.000 0.541 659 Q N 3.105 122.866 119.800 -0.065 0.000 2.224 659 Q HA -0.053 4.287 4.340 0.001 0.000 0.203 659 Q C 2.337 178.244 176.000 -0.154 0.000 0.970 659 Q CA 1.088 56.823 55.803 -0.114 0.000 0.865 659 Q CB -0.628 28.050 28.738 -0.100 0.000 0.922 659 Q HN 0.856 nan 8.270 nan 0.000 0.445 660 A N 2.368 125.123 122.820 -0.108 0.000 1.883 660 A HA -0.261 4.059 4.320 0.001 0.000 0.217 660 A C 2.437 179.938 177.584 -0.138 0.000 1.186 660 A CA 2.250 54.216 52.037 -0.118 0.000 0.624 660 A CB -0.959 17.995 19.000 -0.077 0.000 0.822 660 A HN 0.611 nan 8.150 nan 0.000 0.444 661 S N -0.321 115.325 115.700 -0.090 0.000 2.368 661 S HA -0.150 4.320 4.470 0.001 0.000 0.224 661 S C 1.915 176.503 174.600 -0.020 0.000 1.029 661 S CA 1.400 59.566 58.200 -0.057 0.000 0.988 661 S CB -0.742 62.473 63.200 0.025 0.000 0.838 661 S HN 0.575 nan 8.310 nan 0.000 0.462 662 L N 2.224 123.421 121.223 -0.045 0.000 1.956 662 L HA -0.078 4.262 4.340 0.001 0.000 0.216 662 L C 2.651 179.420 176.870 -0.168 0.000 1.073 662 L CA 2.053 56.861 54.840 -0.053 0.000 0.762 662 L CB -0.872 41.106 42.059 -0.135 0.000 0.889 662 L HN 0.235 nan 8.230 nan 0.000 0.433 663 R N -0.249 120.018 120.500 -0.389 0.000 2.159 663 R HA -0.125 4.215 4.340 0.001 0.000 0.237 663 R C 2.339 178.470 176.300 -0.281 0.000 1.131 663 R CA 1.329 57.094 56.100 -0.558 0.000 0.982 663 R CB -0.711 29.117 30.300 -0.787 0.000 0.868 663 R HN 0.738 nan 8.270 nan 0.000 0.453 664 S N 0.123 115.640 115.700 -0.306 0.000 2.469 664 S HA -0.134 4.337 4.470 0.001 0.000 0.238 664 S C 1.315 175.611 174.600 -0.507 0.000 0.998 664 S CA 0.853 58.824 58.200 -0.383 0.000 0.957 664 S CB -0.215 62.713 63.200 -0.452 0.000 0.764 664 S HN 0.406 nan 8.310 nan 0.000 0.514 665 H N 0.210 119.151 119.070 -0.216 0.000 2.586 665 H HA 0.476 5.032 4.556 0.000 0.000 0.273 665 H C -0.057 175.134 175.328 -0.228 0.000 0.997 665 H CA -0.011 55.818 56.048 -0.366 0.000 1.177 665 H CB 0.335 29.764 29.762 -0.555 0.000 1.471 665 H HN 0.445 nan 8.280 nan 0.000 0.538 666 I N 0.830 121.394 120.570 -0.010 0.000 2.447 666 I HA 0.342 4.512 4.170 0.001 0.000 0.287 666 I C 0.370 176.576 176.117 0.147 0.000 1.023 666 I CA -0.863 60.504 61.300 0.112 0.000 1.083 666 I CB 2.325 40.467 38.000 0.236 0.000 1.245 666 I HN -0.026 nan 8.210 nan 0.000 0.434 667 G N 5.582 114.433 108.800 0.085 0.000 2.372 667 G HA2 0.599 4.559 3.960 0.001 0.000 0.323 667 G HA3 0.599 4.559 3.960 0.001 0.000 0.323 667 G C -0.833 174.082 174.900 0.026 0.000 1.152 667 G CA -0.350 44.779 45.100 0.049 0.000 0.906 667 G HN 0.325 nan 8.290 nan 0.000 0.460 668 V N 2.644 122.543 119.914 -0.026 0.000 2.417 668 V HA 0.321 4.441 4.120 0.001 0.000 0.291 668 V C -0.097 175.982 176.094 -0.025 0.000 1.024 668 V CA -0.695 61.560 62.300 -0.074 0.000 0.861 668 V CB 1.708 33.397 31.823 -0.223 0.000 0.985 668 V HN 0.517 nan 8.190 nan 0.000 0.436 669 V N 7.911 127.823 119.914 -0.003 0.000 2.277 669 V HA 0.323 4.443 4.120 0.001 0.000 0.269 669 V C -1.985 174.119 176.094 0.016 0.000 1.036 669 V CA -1.545 60.765 62.300 0.017 0.000 0.821 669 V CB 0.993 32.831 31.823 0.025 0.000 1.052 669 V HN 0.733 nan 8.190 nan 0.000 0.462 670 P HA 0.250 nan 4.420 nan 0.000 0.277 670 P C 0.742 178.057 177.300 0.024 0.000 1.271 670 P CA -0.379 62.735 63.100 0.023 0.000 0.795 670 P CB 1.009 32.727 31.700 0.030 0.000 1.101 671 Q N -0.665 119.149 119.800 0.024 0.000 2.045 671 Q HA -0.113 4.227 4.340 0.001 0.000 0.206 671 Q C -0.012 175.987 176.000 -0.002 0.000 0.991 671 Q CA 1.542 57.351 55.803 0.011 0.000 0.851 671 Q CB -0.138 28.600 28.738 0.000 0.000 0.911 671 Q HN 0.560 nan 8.270 nan 0.000 0.418 672 D N -0.395 120.001 120.400 -0.006 0.000 2.433 672 D HA 0.238 4.878 4.640 0.001 0.000 0.236 672 D C -0.922 175.366 176.300 -0.020 0.000 1.026 672 D CA -0.208 53.781 54.000 -0.018 0.000 0.884 672 D CB 1.978 42.760 40.800 -0.030 0.000 1.384 672 D HN -0.150 nan 8.370 nan 0.000 0.477 673 T N 0.681 115.217 114.554 -0.030 0.000 2.744 673 T HA 0.280 4.630 4.350 0.001 0.000 0.291 673 T C 0.363 175.000 174.700 -0.106 0.000 0.957 673 T CA -0.567 61.510 62.100 -0.039 0.000 1.002 673 T CB 0.959 69.815 68.868 -0.021 0.000 0.919 673 T HN 0.023 nan 8.240 nan 0.000 0.468 674 V N 5.781 125.598 119.914 -0.162 0.000 2.455 674 V HA 0.247 4.368 4.120 0.001 0.000 0.273 674 V C 0.289 176.058 176.094 -0.542 0.000 1.045 674 V CA -0.504 61.581 62.300 -0.358 0.000 0.976 674 V CB 0.127 31.692 31.823 -0.429 0.000 0.993 674 V HN 0.719 nan 8.190 nan 0.000 0.475 675 L N 5.743 126.681 121.223 -0.475 0.000 2.275 675 L HA 0.547 4.887 4.340 0.001 0.000 0.288 675 L C -0.458 176.079 176.870 -0.556 0.000 1.046 675 L CA -0.231 54.356 54.840 -0.421 0.000 0.805 675 L CB 1.100 43.050 42.059 -0.182 0.000 1.193 675 L HN 0.459 nan 8.230 nan 0.000 0.426 676 F N 0.813 120.696 119.950 -0.110 0.000 2.379 676 F HA 0.214 4.741 4.527 0.000 0.000 0.332 676 F C 0.938 176.704 175.800 -0.055 0.000 1.096 676 F CA -0.670 57.269 58.000 -0.101 0.000 1.105 676 F CB 0.410 39.325 39.000 -0.143 0.000 1.189 676 F HN 0.418 nan 8.300 nan 0.000 0.515 677 N N 2.440 121.223 118.700 0.138 0.000 2.484 677 N HA 0.048 4.788 4.740 0.001 0.000 0.295 677 N C -1.059 174.503 175.510 0.087 0.000 1.240 677 N CA 0.180 53.276 53.050 0.077 0.000 1.085 677 N CB -0.156 38.362 38.487 0.051 0.000 1.465 677 N HN 0.485 nan 8.380 nan 0.000 0.496 678 D N -0.563 119.891 120.400 0.090 0.000 2.713 678 D HA 0.124 4.765 4.640 0.001 0.000 0.306 678 D C -0.522 175.830 176.300 0.086 0.000 1.299 678 D CA -0.561 53.489 54.000 0.083 0.000 0.823 678 D CB 0.834 41.690 40.800 0.093 0.000 1.353 678 D HN 0.218 nan 8.370 nan 0.000 0.447 679 T N -0.259 114.348 114.554 0.090 0.000 2.903 679 T HA 0.100 4.451 4.350 0.001 0.000 0.314 679 T C 1.686 176.469 174.700 0.138 0.000 1.078 679 T CA -0.346 61.819 62.100 0.108 0.000 1.114 679 T CB 0.473 69.411 68.868 0.118 0.000 0.987 679 T HN 0.392 nan 8.240 nan 0.000 0.548 680 I N 2.367 123.031 120.570 0.157 0.000 2.194 680 I HA -0.084 4.087 4.170 0.001 0.000 0.246 680 I C 2.564 178.804 176.117 0.205 0.000 1.093 680 I CA 2.034 63.440 61.300 0.176 0.000 1.355 680 I CB -1.233 36.887 38.000 0.201 0.000 1.046 680 I HN 0.912 nan 8.210 nan 0.000 0.413 681 A N -0.076 122.901 122.820 0.261 0.000 1.892 681 A HA -0.267 4.053 4.320 0.001 0.000 0.218 681 A C 2.052 179.750 177.584 0.190 0.000 1.188 681 A CA 2.301 54.514 52.037 0.293 0.000 0.631 681 A CB -1.044 18.125 19.000 0.282 0.000 0.822 681 A HN 0.519 nan 8.150 nan 0.000 0.447 682 D N -0.253 120.242 120.400 0.157 0.000 2.178 682 D HA -0.098 4.542 4.640 0.001 0.000 0.202 682 D C 1.687 178.090 176.300 0.172 0.000 0.974 682 D CA 0.723 54.802 54.000 0.132 0.000 0.841 682 D CB -0.422 40.435 40.800 0.095 0.000 0.953 682 D HN 0.432 nan 8.370 nan 0.000 0.478 683 N N 0.387 119.203 118.700 0.192 0.000 2.244 683 N HA -0.055 4.685 4.740 0.001 0.000 0.183 683 N C 1.926 177.588 175.510 0.253 0.000 1.016 683 N CA 0.466 53.658 53.050 0.237 0.000 0.866 683 N CB 0.209 38.809 38.487 0.187 0.000 0.980 683 N HN 0.280 nan 8.380 nan 0.000 0.430 684 I N 0.560 121.258 120.570 0.214 0.000 2.333 684 I HA -0.118 4.052 4.170 0.001 0.000 0.246 684 I C 2.515 178.744 176.117 0.186 0.000 1.106 684 I CA 0.402 61.819 61.300 0.195 0.000 1.411 684 I CB -0.188 37.921 38.000 0.180 0.000 1.082 684 I HN -0.009 nan 8.210 nan 0.000 0.420 685 R N 0.241 120.840 120.500 0.166 0.000 2.170 685 R HA -0.269 4.071 4.340 0.001 0.000 0.242 685 R C 2.361 178.755 176.300 0.157 0.000 1.145 685 R CA 1.606 57.782 56.100 0.126 0.000 0.984 685 R CB -0.433 29.928 30.300 0.102 0.000 0.869 685 R HN 0.331 nan 8.270 nan 0.000 0.455 686 Y N 0.361 120.705 120.300 0.073 0.000 2.228 686 Y HA -0.194 4.357 4.550 0.000 0.000 0.285 686 Y C 2.060 178.002 175.900 0.070 0.000 1.178 686 Y CA 1.630 59.773 58.100 0.072 0.000 1.202 686 Y CB -0.763 37.802 38.460 0.175 0.000 0.974 686 Y HN 0.117 nan 8.280 nan 0.000 0.527 687 G N -0.272 108.557 108.800 0.048 0.000 2.479 687 G HA2 -0.241 3.720 3.960 0.001 0.000 0.220 687 G HA3 -0.241 3.720 3.960 0.001 0.000 0.220 687 G C 0.704 175.555 174.900 -0.082 0.000 1.115 687 G CA 0.698 45.769 45.100 -0.049 0.000 0.757 687 G HN 0.339 nan 8.290 nan 0.000 0.560 688 R N -0.547 119.921 120.500 -0.052 0.000 3.172 688 R HA 0.173 4.513 4.340 0.001 0.000 0.259 688 R C 1.058 177.339 176.300 -0.030 0.000 1.618 688 R CA -0.039 56.027 56.100 -0.058 0.000 1.047 688 R CB 0.424 30.694 30.300 -0.050 0.000 1.438 688 R HN 0.058 nan 8.270 nan 0.000 0.427 689 V N 0.043 119.937 119.914 -0.034 0.000 2.568 689 V HA -0.166 3.954 4.120 0.001 0.000 0.253 689 V C 1.845 177.935 176.094 -0.007 0.000 1.072 689 V CA 2.184 64.481 62.300 -0.004 0.000 1.084 689 V CB -0.775 31.046 31.823 -0.003 0.000 0.676 689 V HN 0.773 nan 8.190 nan 0.000 0.469 690 T N -1.050 113.492 114.554 -0.020 0.000 3.072 690 T HA 0.299 4.649 4.350 0.001 0.000 0.266 690 T C 0.978 175.668 174.700 -0.017 0.000 1.127 690 T CA 0.559 62.648 62.100 -0.020 0.000 1.107 690 T CB -0.607 68.244 68.868 -0.028 0.000 0.910 690 T HN 1.095 nan 8.240 nan 0.000 0.513 691 A N 1.207 124.018 122.820 -0.015 0.000 2.462 691 A HA 0.603 4.923 4.320 0.001 0.000 0.243 691 A C 0.995 178.571 177.584 -0.014 0.000 1.076 691 A CA -0.178 51.850 52.037 -0.015 0.000 0.773 691 A CB -0.249 18.744 19.000 -0.012 0.000 1.010 691 A HN 0.574 nan 8.150 nan 0.000 0.493 692 G N 0.719 109.505 108.800 -0.023 0.000 2.572 692 G HA2 0.296 4.256 3.960 0.001 0.000 0.261 692 G HA3 0.296 4.256 3.960 0.001 0.000 0.261 692 G C 0.602 175.476 174.900 -0.044 0.000 1.197 692 G CA -0.418 44.665 45.100 -0.029 0.000 0.870 692 G HN 0.713 nan 8.290 nan 0.000 0.548 693 N N 0.625 119.292 118.700 -0.056 0.000 2.205 693 N HA -0.137 4.604 4.740 0.001 0.000 0.186 693 N C 1.984 177.408 175.510 -0.143 0.000 1.015 693 N CA 1.499 54.488 53.050 -0.101 0.000 0.862 693 N CB -0.076 38.350 38.487 -0.101 0.000 0.986 693 N HN 0.744 nan 8.380 nan 0.000 0.429 694 D N 0.573 120.911 120.400 -0.105 0.000 2.178 694 D HA -0.167 4.474 4.640 0.001 0.000 0.201 694 D C 1.200 177.441 176.300 -0.098 0.000 0.980 694 D CA 1.031 54.967 54.000 -0.107 0.000 0.842 694 D CB -0.431 40.325 40.800 -0.074 0.000 0.948 694 D HN 0.382 nan 8.370 nan 0.000 0.472 695 E N 0.506 120.663 120.200 -0.072 0.000 2.046 695 E HA -0.064 4.286 4.350 0.001 0.000 0.190 695 E C 2.526 179.100 176.600 -0.043 0.000 0.982 695 E CA 0.535 56.905 56.400 -0.050 0.000 0.800 695 E CB 0.075 29.754 29.700 -0.034 0.000 0.756 695 E HN 0.083 nan 8.360 nan 0.000 0.449 696 V N 2.038 121.924 119.914 -0.046 0.000 2.287 696 V HA -0.303 3.817 4.120 0.001 0.000 0.248 696 V C 2.106 178.184 176.094 -0.026 0.000 1.053 696 V CA 2.072 64.365 62.300 -0.012 0.000 1.027 696 V CB -0.520 31.298 31.823 -0.009 0.000 0.646 696 V HN 0.265 nan 8.190 nan 0.000 0.447 697 E N 0.233 120.330 120.200 -0.171 0.000 2.051 697 E HA -0.197 4.154 4.350 0.001 0.000 0.192 697 E C 2.356 178.901 176.600 -0.092 0.000 0.991 697 E CA 1.283 57.564 56.400 -0.198 0.000 0.799 697 E CB -0.394 29.062 29.700 -0.407 0.000 0.748 697 E HN 0.596 nan 8.360 nan 0.000 0.449 698 A N 1.739 124.493 122.820 -0.110 0.000 1.908 698 A HA -0.189 4.131 4.320 0.001 0.000 0.218 698 A C 2.427 179.994 177.584 -0.030 0.000 1.181 698 A CA 1.917 53.903 52.037 -0.085 0.000 0.627 698 A CB -0.704 18.253 19.000 -0.071 0.000 0.818 698 A HN 0.302 nan 8.150 nan 0.000 0.445 699 A N -0.253 122.567 122.820 -0.000 0.000 1.902 699 A HA 0.163 4.483 4.320 0.001 0.000 0.217 699 A C 2.521 180.141 177.584 0.059 0.000 1.181 699 A CA 2.119 54.173 52.037 0.029 0.000 0.623 699 A CB -1.042 17.982 19.000 0.040 0.000 0.818 699 A HN 1.104 nan 8.150 nan 0.000 0.443 700 A N -0.902 121.982 122.820 0.107 0.000 1.902 700 A HA -0.235 4.086 4.320 0.001 0.000 0.217 700 A C 2.193 179.854 177.584 0.127 0.000 1.181 700 A CA 1.879 54.009 52.037 0.155 0.000 0.623 700 A CB -0.592 18.596 19.000 0.314 0.000 0.818 700 A HN 0.659 nan 8.150 nan 0.000 0.443 701 Q N -0.757 119.096 119.800 0.088 0.000 2.050 701 Q HA -0.118 4.222 4.340 0.001 0.000 0.202 701 Q C 2.209 178.227 176.000 0.031 0.000 0.980 701 Q CA 1.619 57.447 55.803 0.043 0.000 0.840 701 Q CB -0.323 28.346 28.738 -0.114 0.000 0.898 701 Q HN 0.626 nan 8.270 nan 0.000 0.424 702 A N 0.272 123.102 122.820 0.016 0.000 1.969 702 A HA 0.002 4.323 4.320 0.001 0.000 0.218 702 A C 2.116 179.716 177.584 0.028 0.000 1.169 702 A CA 1.306 53.352 52.037 0.016 0.000 0.635 702 A CB -0.629 18.376 19.000 0.009 0.000 0.810 702 A HN 0.495 nan 8.150 nan 0.000 0.445 703 A N -1.489 121.354 122.820 0.039 0.000 2.209 703 A HA 0.365 4.685 4.320 0.001 0.000 0.212 703 A C 1.829 179.436 177.584 0.038 0.000 1.158 703 A CA 1.296 53.358 52.037 0.041 0.000 0.742 703 A CB -1.032 17.998 19.000 0.051 0.000 0.790 703 A HN 1.890 nan 8.150 nan 0.000 0.472 704 G N -0.376 108.450 108.800 0.043 0.000 2.147 704 G HA2 -0.265 3.696 3.960 0.001 0.000 0.244 704 G HA3 -0.265 3.696 3.960 0.001 0.000 0.244 704 G C 0.539 175.455 174.900 0.028 0.000 1.005 704 G CA 0.502 45.624 45.100 0.038 0.000 0.713 704 G HN 1.341 nan 8.290 nan 0.000 0.515 705 I N -3.550 117.038 120.570 0.031 0.000 4.147 705 I HA 0.397 4.567 4.170 0.001 0.000 0.329 705 I C 1.523 177.588 176.117 -0.086 0.000 1.424 705 I CA 0.368 61.646 61.300 -0.037 0.000 1.127 705 I CB -0.151 37.819 38.000 -0.049 0.000 1.128 705 I HN 0.086 nan 8.210 nan 0.000 0.417 706 H N 2.364 121.397 119.070 -0.062 0.000 2.321 706 H HA -0.162 4.394 4.556 0.001 0.000 0.300 706 H C 1.608 176.865 175.328 -0.117 0.000 1.087 706 H CA 2.579 58.608 56.048 -0.031 0.000 1.319 706 H CB 0.129 29.934 29.762 0.070 0.000 1.379 706 H HN 0.278 nan 8.280 nan 0.000 0.501 707 D N 0.220 120.513 120.400 -0.180 0.000 2.117 707 D HA -0.122 4.518 4.640 0.001 0.000 0.197 707 D C 2.272 178.399 176.300 -0.288 0.000 0.987 707 D CA 1.315 55.178 54.000 -0.228 0.000 0.829 707 D CB -0.626 40.133 40.800 -0.070 0.000 0.961 707 D HN 0.564 nan 8.370 nan 0.000 0.460 708 A N 0.976 123.631 122.820 -0.274 0.000 1.883 708 A HA -0.163 4.157 4.320 0.001 0.000 0.217 708 A C 2.391 179.503 177.584 -0.787 0.000 1.186 708 A CA 1.048 52.887 52.037 -0.329 0.000 0.624 708 A CB -0.783 18.088 19.000 -0.215 0.000 0.822 708 A HN 0.196 nan 8.150 nan 0.000 0.444 709 I N -0.633 119.314 120.570 -1.039 0.000 2.286 709 I HA -0.255 3.916 4.170 0.001 0.000 0.248 709 I C 2.390 177.962 176.117 -0.909 0.000 1.115 709 I CA 0.998 61.375 61.300 -1.539 0.000 1.392 709 I CB -0.290 36.896 38.000 -1.357 0.000 1.065 709 I HN 0.256 nan 8.210 nan 0.000 0.418 710 M N 0.152 119.367 119.600 -0.640 0.000 2.358 710 M HA -0.128 4.352 4.480 0.001 0.000 0.264 710 M C 2.256 178.446 176.300 -0.185 0.000 1.064 710 M CA 1.380 56.468 55.300 -0.354 0.000 1.093 710 M CB -1.140 31.252 32.600 -0.347 0.000 1.401 710 M HN 0.308 nan 8.290 nan 0.000 0.440 711 A N -0.845 121.869 122.820 -0.177 0.000 2.195 711 A HA 0.120 4.441 4.320 0.001 0.000 0.210 711 A C 0.632 178.300 177.584 0.139 0.000 1.165 711 A CA -0.271 51.755 52.037 -0.018 0.000 0.806 711 A CB -0.193 18.800 19.000 -0.012 0.000 0.847 711 A HN 0.203 nan 8.150 nan 0.000 0.482 712 F N 0.841 120.726 119.950 -0.109 0.000 2.589 712 F HA 0.138 4.666 4.527 0.001 0.000 0.352 712 F C -0.786 174.976 175.800 -0.063 0.000 1.168 712 F CA -1.701 56.244 58.000 -0.092 0.000 1.353 712 F CB 0.056 38.982 39.000 -0.124 0.000 1.116 712 F HN 0.101 nan 8.300 nan 0.000 0.608 713 P HA -0.177 nan 4.420 nan 0.000 0.218 713 P C 0.070 177.402 177.300 0.054 0.000 1.148 713 P CA 1.645 64.771 63.100 0.042 0.000 0.822 713 P CB 0.311 32.003 31.700 -0.013 0.000 0.784 714 E N -1.063 119.184 120.200 0.078 0.000 2.887 714 E HA 0.380 4.731 4.350 0.001 0.000 0.206 714 E C 1.013 177.674 176.600 0.102 0.000 0.983 714 E CA 0.184 56.630 56.400 0.077 0.000 1.141 714 E CB 0.182 29.918 29.700 0.060 0.000 1.061 714 E HN 0.142 nan 8.360 nan 0.000 0.468 715 G N 0.941 109.806 108.800 0.107 0.000 2.596 715 G HA2 -0.428 3.532 3.960 0.001 0.000 0.295 715 G HA3 -0.428 3.532 3.960 0.001 0.000 0.295 715 G C 0.709 175.604 174.900 -0.007 0.000 1.240 715 G CA 0.476 45.586 45.100 0.017 0.000 0.985 715 G HN 0.349 nan 8.290 nan 0.000 0.555 716 Y N 1.153 121.479 120.300 0.043 0.000 2.569 716 Y HA 0.021 4.571 4.550 -0.000 0.000 0.293 716 Y C 3.070 179.022 175.900 0.086 0.000 1.144 716 Y CA 1.827 59.963 58.100 0.059 0.000 1.321 716 Y CB -0.020 38.466 38.460 0.043 0.000 0.982 716 Y HN 0.323 nan 8.280 nan 0.000 0.558 717 R N -0.645 119.970 120.500 0.192 0.000 2.317 717 R HA 0.083 4.423 4.340 0.001 0.000 0.208 717 R C 0.182 176.547 176.300 0.109 0.000 0.914 717 R CA 0.083 56.265 56.100 0.138 0.000 1.060 717 R CB 0.089 30.453 30.300 0.105 0.000 1.015 717 R HN 0.015 nan 8.270 nan 0.000 0.498 718 T N 2.305 116.934 114.554 0.126 0.000 2.853 718 T HA 0.023 4.374 4.350 0.001 0.000 0.298 718 T C 0.196 174.932 174.700 0.060 0.000 0.978 718 T CA 0.018 62.169 62.100 0.086 0.000 1.152 718 T CB 0.974 69.913 68.868 0.118 0.000 0.914 718 T HN 0.002 nan 8.240 nan 0.000 0.539 719 Q N 2.819 122.631 119.800 0.021 0.000 2.289 719 Q HA 0.272 4.613 4.340 0.001 0.000 0.273 719 Q C 0.496 176.483 176.000 -0.021 0.000 1.029 719 Q CA -0.079 55.732 55.803 0.013 0.000 0.896 719 Q CB 0.742 29.482 28.738 0.004 0.000 1.182 719 Q HN 0.638 nan 8.270 nan 0.000 0.385 720 V N -0.735 119.180 119.914 0.002 0.000 3.285 720 V HA 0.970 5.090 4.120 0.001 0.000 0.302 720 V C 0.492 176.575 176.094 -0.018 0.000 1.247 720 V CA -0.062 62.222 62.300 -0.026 0.000 1.035 720 V CB 0.889 32.716 31.823 0.006 0.000 1.223 720 V HN 0.981 nan 8.190 nan 0.000 0.475 721 G N -0.499 108.279 108.800 -0.036 0.000 2.741 721 G HA2 -0.180 3.780 3.960 0.001 0.000 0.222 721 G HA3 -0.180 3.780 3.960 0.001 0.000 0.222 721 G C 0.332 175.203 174.900 -0.048 0.000 1.364 721 G CA 0.543 45.614 45.100 -0.049 0.000 0.866 721 G HN 1.014 nan 8.290 nan 0.000 0.555 722 E N 0.030 120.202 120.200 -0.046 0.000 2.086 722 E HA -0.237 4.113 4.350 0.001 0.000 0.200 722 E C 2.618 179.197 176.600 -0.035 0.000 1.012 722 E CA 1.737 58.113 56.400 -0.040 0.000 0.812 722 E CB -0.086 29.594 29.700 -0.033 0.000 0.743 722 E HN 0.503 nan 8.360 nan 0.000 0.453 723 R N -0.036 120.449 120.500 -0.026 0.000 2.240 723 R HA 0.054 4.394 4.340 0.001 0.000 0.203 723 R C 1.270 177.551 176.300 -0.031 0.000 1.011 723 R CA 0.535 56.622 56.100 -0.022 0.000 1.007 723 R CB 0.366 30.660 30.300 -0.009 0.000 0.911 723 R HN 0.057 nan 8.270 nan 0.000 0.468 724 G N 0.496 109.271 108.800 -0.042 0.000 3.234 724 G HA2 0.326 4.286 3.960 0.001 0.000 0.159 724 G HA3 0.326 4.286 3.960 0.001 0.000 0.159 724 G C -1.113 173.730 174.900 -0.095 0.000 1.175 724 G CA -0.760 44.304 45.100 -0.060 0.000 0.900 724 G HN 0.073 nan 8.290 nan 0.000 0.621 725 L N 0.487 121.624 121.223 -0.145 0.000 2.410 725 L HA 0.487 4.827 4.340 0.001 0.000 0.273 725 L C 0.356 177.110 176.870 -0.194 0.000 1.152 725 L CA -0.562 54.148 54.840 -0.217 0.000 0.855 725 L CB 0.785 42.611 42.059 -0.388 0.000 1.129 725 L HN 0.361 nan 8.230 nan 0.000 0.463 726 K N 5.590 125.895 120.400 -0.159 0.000 2.338 726 K HA 0.306 4.627 4.320 0.001 0.000 0.290 726 K C -0.811 175.720 176.600 -0.115 0.000 1.069 726 K CA -0.140 56.079 56.287 -0.112 0.000 0.941 726 K CB 0.190 32.640 32.500 -0.084 0.000 1.023 726 K HN 0.615 nan 8.250 nan 0.000 0.477 727 L N 3.826 125.003 121.223 -0.076 0.000 2.456 727 L HA 0.078 4.419 4.340 0.001 0.000 0.272 727 L C 0.754 177.619 176.870 -0.007 0.000 1.189 727 L CA -0.342 54.489 54.840 -0.016 0.000 0.846 727 L CB 0.758 42.836 42.059 0.032 0.000 1.111 727 L HN 0.839 nan 8.230 nan 0.000 0.475 728 S N 1.469 117.179 115.700 0.017 0.000 2.589 728 S HA 0.102 4.572 4.470 0.001 0.000 0.265 728 S C 1.360 175.966 174.600 0.012 0.000 1.342 728 S CA -0.266 57.940 58.200 0.011 0.000 1.005 728 S CB 1.303 64.516 63.200 0.023 0.000 0.909 728 S HN 0.804 nan 8.310 nan 0.000 0.555 729 G N 1.281 110.082 108.800 0.003 0.000 2.505 729 G HA2 -0.135 3.825 3.960 0.001 0.000 0.220 729 G HA3 -0.135 3.825 3.960 0.001 0.000 0.220 729 G C 1.331 176.236 174.900 0.009 0.000 1.145 729 G CA 0.831 45.932 45.100 0.001 0.000 0.761 729 G HN 1.058 nan 8.290 nan 0.000 0.571 730 G N 0.224 109.033 108.800 0.015 0.000 2.394 730 G HA2 -0.046 3.914 3.960 0.001 0.000 0.215 730 G HA3 -0.046 3.914 3.960 0.001 0.000 0.215 730 G C 1.625 176.541 174.900 0.027 0.000 1.165 730 G CA 1.010 46.121 45.100 0.019 0.000 0.784 730 G HN 0.524 nan 8.290 nan 0.000 0.535 731 E N 0.024 120.246 120.200 0.038 0.000 2.077 731 E HA -0.087 4.263 4.350 0.001 0.000 0.193 731 E C 2.337 178.967 176.600 0.050 0.000 0.989 731 E CA 0.966 57.398 56.400 0.054 0.000 0.800 731 E CB -0.047 29.712 29.700 0.099 0.000 0.746 731 E HN 0.392 nan 8.360 nan 0.000 0.452 732 K N 0.765 121.187 120.400 0.036 0.000 2.057 732 K HA -0.184 4.136 4.320 0.001 0.000 0.206 732 K C 2.223 178.837 176.600 0.023 0.000 1.050 732 K CA 1.183 57.485 56.287 0.024 0.000 0.935 732 K CB 0.089 32.590 32.500 0.002 0.000 0.715 732 K HN 0.020 nan 8.250 nan 0.000 0.439 733 Q N 0.105 119.918 119.800 0.020 0.000 2.123 733 Q HA -0.091 4.249 4.340 0.001 0.000 0.199 733 Q C 1.847 177.866 176.000 0.031 0.000 0.966 733 Q CA 1.199 57.015 55.803 0.022 0.000 0.845 733 Q CB 0.208 28.956 28.738 0.016 0.000 0.907 733 Q HN 0.241 nan 8.270 nan 0.000 0.439 734 R N -0.680 119.840 120.500 0.034 0.000 2.189 734 R HA -0.082 4.259 4.340 0.001 0.000 0.223 734 R C 2.167 178.498 176.300 0.052 0.000 1.092 734 R CA 0.919 57.043 56.100 0.039 0.000 0.989 734 R CB -0.129 30.192 30.300 0.034 0.000 0.876 734 R HN 0.121 nan 8.270 nan 0.000 0.457 735 V N 1.124 121.073 119.914 0.057 0.000 2.343 735 V HA -0.259 3.862 4.120 0.001 0.000 0.247 735 V C 2.462 178.607 176.094 0.085 0.000 1.051 735 V CA 2.052 64.398 62.300 0.077 0.000 1.036 735 V CB -0.651 31.220 31.823 0.079 0.000 0.654 735 V HN 0.410 nan 8.190 nan 0.000 0.451 736 A N -0.172 122.690 122.820 0.070 0.000 1.933 736 A HA -0.170 4.151 4.320 0.001 0.000 0.218 736 A C 2.162 179.786 177.584 0.066 0.000 1.175 736 A CA 1.885 53.967 52.037 0.075 0.000 0.628 736 A CB -0.517 18.515 19.000 0.053 0.000 0.814 736 A HN 0.519 nan 8.150 nan 0.000 0.444 737 I N -0.222 120.380 120.570 0.054 0.000 2.142 737 I HA -0.294 3.876 4.170 0.001 0.000 0.240 737 I C 3.018 179.166 176.117 0.052 0.000 1.078 737 I CA 1.156 62.484 61.300 0.047 0.000 1.343 737 I CB -0.511 37.512 38.000 0.040 0.000 1.046 737 I HN 0.347 nan 8.210 nan 0.000 0.405 738 A N 0.897 123.754 122.820 0.062 0.000 1.917 738 A HA -0.261 4.059 4.320 0.001 0.000 0.219 738 A C 2.378 180.005 177.584 0.071 0.000 1.182 738 A CA 1.878 53.956 52.037 0.069 0.000 0.633 738 A CB -0.711 18.342 19.000 0.089 0.000 0.819 738 A HN 0.352 nan 8.150 nan 0.000 0.448 739 R N -1.152 119.400 120.500 0.088 0.000 2.081 739 R HA -0.092 4.249 4.340 0.001 0.000 0.235 739 R C 2.286 178.615 176.300 0.048 0.000 1.131 739 R CA 1.877 58.031 56.100 0.089 0.000 0.960 739 R CB -0.665 29.715 30.300 0.133 0.000 0.856 739 R HN 0.564 nan 8.270 nan 0.000 0.436 740 T N 1.116 115.696 114.554 0.043 0.000 2.770 740 T HA -0.042 4.308 4.350 0.001 0.000 0.263 740 T C 1.896 176.607 174.700 0.017 0.000 1.039 740 T CA 1.051 63.166 62.100 0.025 0.000 1.142 740 T CB -0.136 68.750 68.868 0.029 0.000 0.868 740 T HN 0.117 nan 8.240 nan 0.000 0.435 741 I N 0.817 121.401 120.570 0.024 0.000 2.151 741 I HA -0.204 3.967 4.170 0.001 0.000 0.243 741 I C 2.366 178.488 176.117 0.009 0.000 1.080 741 I CA 1.130 62.441 61.300 0.018 0.000 1.339 741 I CB -0.414 37.601 38.000 0.024 0.000 1.039 741 I HN 0.162 nan 8.210 nan 0.000 0.409 742 L N 0.973 122.205 121.223 0.015 0.000 2.079 742 L HA -0.234 4.106 4.340 0.001 0.000 0.210 742 L C 2.429 179.291 176.870 -0.014 0.000 1.081 742 L CA 1.892 56.735 54.840 0.005 0.000 0.752 742 L CB -0.592 41.478 42.059 0.020 0.000 0.896 742 L HN 0.085 nan 8.230 nan 0.000 0.433 743 K N -0.227 120.162 120.400 -0.018 0.000 2.211 743 K HA -0.030 4.290 4.320 0.001 0.000 0.203 743 K C 0.951 177.521 176.600 -0.050 0.000 1.050 743 K CA 0.765 57.026 56.287 -0.042 0.000 0.945 743 K CB -0.170 32.304 32.500 -0.043 0.000 0.732 743 K HN 0.413 nan 8.250 nan 0.000 0.451 744 A N 1.358 124.160 122.820 -0.031 0.000 2.640 744 A HA -0.124 4.197 4.320 0.001 0.000 0.300 744 A C -2.230 175.322 177.584 -0.053 0.000 1.499 744 A CA 0.537 52.556 52.037 -0.029 0.000 0.759 744 A CB -1.868 17.115 19.000 -0.028 0.000 1.048 744 A HN 0.323 nan 8.150 nan 0.000 0.450 745 P HA 0.445 nan 4.420 nan 0.000 0.276 745 P C 1.204 178.456 177.300 -0.080 0.000 1.244 745 P CA 0.499 63.544 63.100 -0.092 0.000 0.801 745 P CB 0.892 32.564 31.700 -0.046 0.000 1.006 746 G N 0.960 109.639 108.800 -0.201 0.000 2.623 746 G HA2 0.135 4.095 3.960 0.001 0.000 0.214 746 G HA3 0.135 4.095 3.960 0.001 0.000 0.214 746 G C 0.508 175.522 174.900 0.189 0.000 1.138 746 G CA 0.093 45.188 45.100 -0.008 0.000 0.794 746 G HN 0.444 nan 8.290 nan 0.000 0.535 747 I N 0.679 121.315 120.570 0.111 0.000 2.545 747 I HA 0.436 4.606 4.170 0.001 0.000 0.292 747 I C -1.041 175.136 176.117 0.100 0.000 1.040 747 I CA -0.816 60.578 61.300 0.156 0.000 1.068 747 I CB 2.630 40.758 38.000 0.213 0.000 1.251 747 I HN -0.167 nan 8.210 nan 0.000 0.424 748 I N 6.725 127.349 120.570 0.090 0.000 2.389 748 I HA 0.385 4.555 4.170 0.001 0.000 0.288 748 I C -0.752 175.401 176.117 0.061 0.000 0.999 748 I CA -0.570 60.769 61.300 0.064 0.000 1.129 748 I CB 1.655 39.684 38.000 0.048 0.000 1.288 748 I HN 0.263 nan 8.210 nan 0.000 0.444 749 L N 7.292 128.544 121.223 0.050 0.000 2.287 749 L HA 0.563 4.904 4.340 0.001 0.000 0.287 749 L C -0.698 176.181 176.870 0.016 0.000 1.022 749 L CA -0.543 54.318 54.840 0.034 0.000 0.814 749 L CB 1.003 43.080 42.059 0.030 0.000 1.217 749 L HN 0.397 nan 8.230 nan 0.000 0.420 750 L N 3.078 124.314 121.223 0.021 0.000 2.322 750 L HA 0.501 4.841 4.340 0.001 0.000 0.281 750 L C -0.645 176.246 176.870 0.035 0.000 1.014 750 L CA -0.401 54.454 54.840 0.026 0.000 0.815 750 L CB 1.952 44.028 42.059 0.028 0.000 1.247 750 L HN 0.492 nan 8.230 nan 0.000 0.421 751 D N 3.066 123.493 120.400 0.046 0.000 2.462 751 D HA 0.185 4.825 4.640 0.001 0.000 0.245 751 D C -0.412 175.943 176.300 0.092 0.000 1.122 751 D CA -0.385 53.660 54.000 0.074 0.000 0.864 751 D CB 1.156 41.999 40.800 0.071 0.000 1.098 751 D HN 0.436 nan 8.370 nan 0.000 0.541 752 E N 1.268 121.555 120.200 0.145 0.000 2.360 752 E HA 0.391 4.742 4.350 0.001 0.000 0.269 752 E C -0.009 176.641 176.600 0.084 0.000 1.022 752 E CA -0.411 56.075 56.400 0.143 0.000 0.887 752 E CB 1.135 30.956 29.700 0.201 0.000 0.990 752 E HN 0.494 nan 8.360 nan 0.000 0.426 753 A N 2.017 124.838 122.820 0.002 0.000 2.425 753 A HA 0.054 4.374 4.320 0.001 0.000 0.242 753 A C 1.162 178.631 177.584 -0.192 0.000 1.077 753 A CA 0.084 52.073 52.037 -0.080 0.000 0.781 753 A CB 0.230 19.202 19.000 -0.047 0.000 1.020 753 A HN 0.760 nan 8.150 nan 0.000 0.494 754 T N -1.122 113.265 114.554 -0.278 0.000 3.107 754 T HA 0.189 4.539 4.350 0.001 0.000 0.249 754 T C 0.767 175.383 174.700 -0.139 0.000 1.096 754 T CA 0.514 62.430 62.100 -0.307 0.000 1.012 754 T CB -0.646 68.010 68.868 -0.355 0.000 0.977 754 T HN 0.949 nan 8.240 nan 0.000 0.527 755 S N 0.720 116.362 115.700 -0.097 0.000 2.713 755 S HA 0.852 5.322 4.470 0.001 0.000 0.283 755 S C -0.313 174.262 174.600 -0.042 0.000 1.161 755 S CA -0.642 57.523 58.200 -0.059 0.000 0.999 755 S CB 1.588 64.760 63.200 -0.047 0.000 1.039 755 S HN 0.770 nan 8.310 nan 0.000 0.548 756 A N 0.670 123.473 122.820 -0.029 0.000 2.539 756 A HA 0.740 5.060 4.320 0.001 0.000 0.296 756 A C -0.585 176.990 177.584 -0.014 0.000 1.073 756 A CA -1.004 51.023 52.037 -0.017 0.000 0.700 756 A CB 0.848 19.840 19.000 -0.013 0.000 1.296 756 A HN 0.820 nan 8.150 nan 0.000 0.405 757 L N 0.229 121.447 121.223 -0.009 0.000 2.751 757 L HA 0.406 4.746 4.340 0.001 0.000 0.241 757 L C 0.474 177.341 176.870 -0.006 0.000 1.146 757 L CA -0.992 53.843 54.840 -0.007 0.000 0.879 757 L CB 0.401 42.458 42.059 -0.003 0.000 1.687 757 L HN 0.958 nan 8.230 nan 0.000 0.527 758 D N -1.605 118.792 120.400 -0.004 0.000 2.354 758 D HA -0.020 4.620 4.640 0.001 0.000 0.238 758 D C 0.816 177.116 176.300 -0.001 0.000 1.250 758 D CA -0.196 53.801 54.000 -0.003 0.000 0.911 758 D CB 0.370 41.168 40.800 -0.003 0.000 1.163 758 D HN 0.480 nan 8.370 nan 0.000 0.456 759 T N 0.433 114.987 114.554 -0.001 0.000 2.635 759 T HA -0.195 4.155 4.350 0.001 0.000 0.267 759 T C 1.986 176.688 174.700 0.004 0.000 1.040 759 T CA 1.906 64.007 62.100 0.001 0.000 1.156 759 T CB -0.537 68.331 68.868 -0.000 0.000 0.863 759 T HN 0.449 nan 8.240 nan 0.000 0.430 760 S N 1.618 117.320 115.700 0.003 0.000 2.359 760 S HA -0.168 4.302 4.470 0.001 0.000 0.222 760 S C 2.136 176.740 174.600 0.007 0.000 1.038 760 S CA 1.103 59.306 58.200 0.005 0.000 1.051 760 S CB -0.610 62.593 63.200 0.005 0.000 0.944 760 S HN 0.480 nan 8.310 nan 0.000 0.433 761 N N 0.840 119.544 118.700 0.006 0.000 2.094 761 N HA -0.129 4.611 4.740 0.001 0.000 0.191 761 N C 1.674 177.189 175.510 0.009 0.000 1.023 761 N CA 1.098 54.153 53.050 0.008 0.000 0.857 761 N CB -0.295 38.195 38.487 0.006 0.000 1.013 761 N HN 0.439 nan 8.380 nan 0.000 0.426 762 E N 0.923 121.128 120.200 0.007 0.000 2.110 762 E HA -0.110 4.240 4.350 0.001 0.000 0.193 762 E C 2.048 178.655 176.600 0.012 0.000 0.988 762 E CA 0.646 57.051 56.400 0.010 0.000 0.804 762 E CB -0.136 29.569 29.700 0.008 0.000 0.745 762 E HN 0.361 nan 8.360 nan 0.000 0.458 763 R N 0.266 120.773 120.500 0.011 0.000 2.073 763 R HA -0.014 4.326 4.340 0.001 0.000 0.229 763 R C 2.376 178.683 176.300 0.013 0.000 1.120 763 R CA 1.015 57.122 56.100 0.012 0.000 0.967 763 R CB -0.228 30.078 30.300 0.010 0.000 0.862 763 R HN 0.091 nan 8.270 nan 0.000 0.436 764 A N 1.416 124.243 122.820 0.012 0.000 1.883 764 A HA -0.184 4.136 4.320 0.001 0.000 0.217 764 A C 1.960 179.553 177.584 0.015 0.000 1.186 764 A CA 1.395 53.440 52.037 0.013 0.000 0.624 764 A CB -0.402 18.605 19.000 0.013 0.000 0.822 764 A HN 0.111 nan 8.150 nan 0.000 0.444 765 I N 0.262 120.842 120.570 0.016 0.000 2.202 765 I HA -0.196 3.974 4.170 0.001 0.000 0.242 765 I C 2.563 178.692 176.117 0.019 0.000 1.091 765 I CA 1.122 62.433 61.300 0.018 0.000 1.368 765 I CB -1.676 36.335 38.000 0.017 0.000 1.058 765 I HN 0.397 nan 8.210 nan 0.000 0.410 766 Q N 0.928 120.739 119.800 0.018 0.000 2.135 766 Q HA -0.128 4.213 4.340 0.001 0.000 0.204 766 Q C 2.394 178.404 176.000 0.018 0.000 0.981 766 Q CA 1.856 57.671 55.803 0.019 0.000 0.856 766 Q CB -0.808 27.941 28.738 0.019 0.000 0.902 766 Q HN 0.544 nan 8.270 nan 0.000 0.425 767 A N 1.049 123.879 122.820 0.016 0.000 1.902 767 A HA -0.144 4.177 4.320 0.001 0.000 0.217 767 A C 2.504 180.098 177.584 0.017 0.000 1.181 767 A CA 1.744 53.790 52.037 0.015 0.000 0.623 767 A CB -0.564 18.444 19.000 0.014 0.000 0.818 767 A HN 0.334 nan 8.150 nan 0.000 0.443 768 S N -0.030 115.681 115.700 0.018 0.000 2.356 768 S HA -0.122 4.348 4.470 0.001 0.000 0.223 768 S C 1.840 176.453 174.600 0.021 0.000 1.032 768 S CA 1.453 59.666 58.200 0.020 0.000 1.005 768 S CB -0.521 62.692 63.200 0.022 0.000 0.867 768 S HN 0.496 nan 8.310 nan 0.000 0.449 769 L N 0.939 122.175 121.223 0.022 0.000 2.081 769 L HA -0.210 4.130 4.340 0.001 0.000 0.212 769 L C 2.671 179.554 176.870 0.022 0.000 1.080 769 L CA 1.345 56.199 54.840 0.023 0.000 0.754 769 L CB -0.576 41.498 42.059 0.024 0.000 0.893 769 L HN 0.360 nan 8.230 nan 0.000 0.433 770 A N -0.810 122.022 122.820 0.020 0.000 2.016 770 A HA -0.146 4.174 4.320 0.001 0.000 0.217 770 A C 2.302 179.897 177.584 0.018 0.000 1.162 770 A CA 1.039 53.087 52.037 0.018 0.000 0.662 770 A CB -0.193 18.816 19.000 0.015 0.000 0.812 770 A HN 0.262 nan 8.150 nan 0.000 0.450 771 K N -0.565 119.846 120.400 0.018 0.000 2.026 771 K HA -0.094 4.226 4.320 0.001 0.000 0.208 771 K C 1.937 178.549 176.600 0.020 0.000 1.048 771 K CA 1.465 57.763 56.287 0.018 0.000 0.929 771 K CB -0.435 32.075 32.500 0.017 0.000 0.713 771 K HN 0.292 nan 8.250 nan 0.000 0.439 772 V N 0.819 120.746 119.914 0.022 0.000 2.407 772 V HA -0.239 3.881 4.120 0.001 0.000 0.248 772 V C 1.809 177.919 176.094 0.027 0.000 1.055 772 V CA 1.727 64.041 62.300 0.024 0.000 1.049 772 V CB -0.224 31.614 31.823 0.025 0.000 0.662 772 V HN 0.432 nan 8.190 nan 0.000 0.455 773 C N 0.972 120.288 119.300 0.027 0.000 2.539 773 C HA 0.490 4.951 4.460 0.001 0.000 0.268 773 C C 1.561 176.570 174.990 0.032 0.000 1.395 773 C CA -0.470 58.567 59.018 0.031 0.000 1.757 773 C CB -1.758 25.999 27.740 0.028 0.000 1.851 773 C HN 0.638 nan 8.230 nan 0.000 0.545 774 A N 1.480 124.316 122.820 0.027 0.000 2.546 774 A HA 0.223 4.543 4.320 0.001 0.000 0.243 774 A C 0.739 178.342 177.584 0.032 0.000 1.063 774 A CA 0.526 52.578 52.037 0.026 0.000 0.757 774 A CB -0.459 18.553 19.000 0.021 0.000 0.991 774 A HN 0.817 nan 8.150 nan 0.000 0.503 775 N N -0.266 118.453 118.700 0.033 0.000 2.828 775 N HA -0.182 4.558 4.740 0.001 0.000 0.248 775 N C -0.298 175.248 175.510 0.060 0.000 1.044 775 N CA 1.203 54.278 53.050 0.041 0.000 0.851 775 N CB -0.810 37.700 38.487 0.038 0.000 1.136 775 N HN 0.785 nan 8.380 nan 0.000 0.572 776 R N 0.546 121.083 120.500 0.061 0.000 2.534 776 R HA 0.335 4.676 4.340 0.001 0.000 0.301 776 R C -0.611 175.738 176.300 0.082 0.000 0.961 776 R CA -0.512 55.639 56.100 0.084 0.000 0.871 776 R CB 1.391 31.734 30.300 0.073 0.000 1.170 776 R HN -0.059 nan 8.270 nan 0.000 0.446 777 T N 2.522 117.141 114.554 0.109 0.000 2.829 777 T HA 0.075 4.426 4.350 0.001 0.000 0.293 777 T C 0.013 174.768 174.700 0.091 0.000 0.970 777 T CA 0.472 62.632 62.100 0.099 0.000 1.168 777 T CB 0.406 69.351 68.868 0.127 0.000 0.911 777 T HN 0.411 nan 8.240 nan 0.000 0.535 778 T N 4.476 119.067 114.554 0.062 0.000 2.848 778 T HA 0.562 4.912 4.350 0.001 0.000 0.285 778 T C -0.056 174.659 174.700 0.025 0.000 0.995 778 T CA -0.580 61.548 62.100 0.047 0.000 0.970 778 T CB 0.882 69.770 68.868 0.032 0.000 0.976 778 T HN 0.429 nan 8.240 nan 0.000 0.441 779 I N 2.870 123.454 120.570 0.024 0.000 2.378 779 I HA 0.595 4.765 4.170 0.001 0.000 0.291 779 I C -0.553 175.552 176.117 -0.020 0.000 0.992 779 I CA -1.132 60.155 61.300 -0.021 0.000 1.154 779 I CB 1.837 39.826 38.000 -0.018 0.000 1.315 779 I HN 0.259 nan 8.210 nan 0.000 0.448 780 V N 7.776 127.664 119.914 -0.043 0.000 2.531 780 V HA 0.409 4.529 4.120 0.001 0.000 0.301 780 V C -0.406 175.664 176.094 -0.040 0.000 1.034 780 V CA -0.486 61.801 62.300 -0.022 0.000 0.865 780 V CB 2.188 34.008 31.823 -0.006 0.000 0.995 780 V HN 0.420 nan 8.190 nan 0.000 0.424 781 V N 7.683 127.587 119.914 -0.017 0.000 2.370 781 V HA 0.535 4.655 4.120 0.001 0.000 0.257 781 V C 0.850 176.915 176.094 -0.049 0.000 1.064 781 V CA 0.336 62.614 62.300 -0.036 0.000 0.975 781 V CB 0.610 32.444 31.823 0.019 0.000 1.067 781 V HN 1.043 nan 8.190 nan 0.000 0.485 782 A N 4.186 126.933 122.820 -0.121 0.000 2.309 782 A HA 0.581 4.901 4.320 0.001 0.000 0.298 782 A C 0.617 178.047 177.584 -0.256 0.000 1.165 782 A CA -0.376 51.608 52.037 -0.087 0.000 0.821 782 A CB 0.323 19.302 19.000 -0.035 0.000 1.102 782 A HN 0.898 nan 8.150 nan 0.000 0.500 783 H N 1.589 120.677 119.070 0.028 0.000 2.788 783 H HA 0.129 4.686 4.556 0.001 0.000 0.262 783 H C 0.022 175.366 175.328 0.026 0.000 0.968 783 H CA 0.062 56.125 56.048 0.025 0.000 1.218 783 H CB 0.497 30.269 29.762 0.016 0.000 1.443 783 H HN 0.540 nan 8.280 nan 0.000 0.478 784 R N 1.815 122.390 120.500 0.126 0.000 2.308 784 R HA 0.146 4.486 4.340 0.001 0.000 0.305 784 R C 1.316 177.664 176.300 0.080 0.000 1.053 784 R CA -0.220 55.931 56.100 0.084 0.000 0.957 784 R CB 1.433 31.773 30.300 0.066 0.000 1.022 784 R HN 0.185 nan 8.270 nan 0.000 0.461 785 L N 1.466 122.735 121.223 0.077 0.000 2.013 785 L HA -0.299 4.041 4.340 0.001 0.000 0.212 785 L C 2.438 179.381 176.870 0.122 0.000 1.073 785 L CA 2.166 57.085 54.840 0.131 0.000 0.753 785 L CB -0.601 41.504 42.059 0.076 0.000 0.890 785 L HN 0.706 nan 8.230 nan 0.000 0.432 786 S N -1.392 114.351 115.700 0.072 0.000 2.400 786 S HA -0.198 4.272 4.470 0.001 0.000 0.232 786 S C 1.879 176.495 174.600 0.027 0.000 1.025 786 S CA 1.796 60.022 58.200 0.043 0.000 0.993 786 S CB -0.758 62.462 63.200 0.032 0.000 0.808 786 S HN 0.405 nan 8.310 nan 0.000 0.478 787 T N 2.183 116.760 114.554 0.038 0.000 2.812 787 T HA 0.029 4.380 4.350 0.001 0.000 0.264 787 T C 1.932 176.645 174.700 0.021 0.000 1.042 787 T CA 1.311 63.428 62.100 0.027 0.000 1.140 787 T CB -0.530 68.359 68.868 0.034 0.000 0.870 787 T HN 0.346 nan 8.240 nan 0.000 0.445 788 V N 1.392 121.337 119.914 0.050 0.000 2.295 788 V HA -0.130 3.990 4.120 0.001 0.000 0.246 788 V C 2.678 178.777 176.094 0.007 0.000 1.049 788 V CA 1.232 63.575 62.300 0.072 0.000 1.024 788 V CB -0.930 31.015 31.823 0.203 0.000 0.648 788 V HN 0.297 nan 8.190 nan 0.000 0.447 789 V N 0.808 120.676 119.914 -0.077 0.000 2.490 789 V HA -0.192 3.929 4.120 0.001 0.000 0.250 789 V C 2.034 178.050 176.094 -0.129 0.000 1.061 789 V CA 1.914 64.037 62.300 -0.295 0.000 1.064 789 V CB -0.761 30.807 31.823 -0.425 0.000 0.670 789 V HN 0.603 nan 8.190 nan 0.000 0.461 790 N N -0.082 118.581 118.700 -0.062 0.000 2.353 790 N HA 0.175 4.916 4.740 0.001 0.000 0.185 790 N C 0.679 176.173 175.510 -0.026 0.000 1.098 790 N CA 0.556 53.585 53.050 -0.035 0.000 0.872 790 N CB 0.230 38.706 38.487 -0.018 0.000 0.970 790 N HN 0.475 nan 8.380 nan 0.000 0.467 791 A N 0.731 123.534 122.820 -0.029 0.000 2.386 791 A HA 0.112 4.433 4.320 0.001 0.000 0.248 791 A C 0.886 178.447 177.584 -0.038 0.000 1.082 791 A CA -0.209 51.808 52.037 -0.033 0.000 0.789 791 A CB 0.540 19.515 19.000 -0.043 0.000 1.025 791 A HN 0.043 nan 8.150 nan 0.000 0.490 792 D N -0.490 119.888 120.400 -0.036 0.000 2.178 792 D HA -0.043 4.598 4.640 0.001 0.000 0.202 792 D C 0.682 176.948 176.300 -0.056 0.000 0.974 792 D CA 1.499 55.477 54.000 -0.038 0.000 0.841 792 D CB 0.290 41.075 40.800 -0.025 0.000 0.953 792 D HN 0.659 nan 8.370 nan 0.000 0.478 793 Q N -0.213 119.543 119.800 -0.074 0.000 2.353 793 Q HA 0.475 4.815 4.340 0.001 0.000 0.275 793 Q C -1.895 174.027 176.000 -0.131 0.000 1.029 793 Q CA -0.516 55.227 55.803 -0.101 0.000 0.848 793 Q CB 1.881 30.567 28.738 -0.086 0.000 1.390 793 Q HN -0.077 nan 8.270 nan 0.000 0.401 794 I N 3.877 124.349 120.570 -0.162 0.000 2.498 794 I HA 0.383 4.553 4.170 0.001 0.000 0.290 794 I C -0.845 175.168 176.117 -0.174 0.000 1.032 794 I CA -0.796 60.403 61.300 -0.169 0.000 1.073 794 I CB 1.764 39.632 38.000 -0.219 0.000 1.251 794 I HN 0.475 nan 8.210 nan 0.000 0.426 795 L N 6.508 127.624 121.223 -0.179 0.000 2.282 795 L HA 0.512 4.852 4.340 0.001 0.000 0.288 795 L C -0.465 176.354 176.870 -0.085 0.000 1.033 795 L CA -1.002 53.745 54.840 -0.155 0.000 0.807 795 L CB 1.586 43.503 42.059 -0.237 0.000 1.209 795 L HN 0.257 nan 8.230 nan 0.000 0.423 796 V N 5.159 125.051 119.914 -0.036 0.000 2.385 796 V HA 0.354 4.475 4.120 0.001 0.000 0.269 796 V C 0.228 176.325 176.094 0.005 0.000 1.043 796 V CA -0.090 62.221 62.300 0.019 0.000 0.906 796 V CB 1.181 33.046 31.823 0.070 0.000 0.995 796 V HN 0.503 nan 8.190 nan 0.000 0.467 797 I N 5.217 125.789 120.570 0.003 0.000 2.433 797 I HA 0.545 4.715 4.170 0.001 0.000 0.292 797 I C -0.140 175.991 176.117 0.024 0.000 1.001 797 I CA -0.483 60.822 61.300 0.008 0.000 1.119 797 I CB 1.746 39.743 38.000 -0.005 0.000 1.289 797 I HN 0.497 nan 8.210 nan 0.000 0.438 798 K N 5.549 125.967 120.400 0.030 0.000 2.507 798 K HA 0.246 4.567 4.320 0.001 0.000 0.252 798 K C -1.038 175.585 176.600 0.038 0.000 0.943 798 K CA -0.448 55.859 56.287 0.034 0.000 0.808 798 K CB 1.079 33.598 32.500 0.033 0.000 1.142 798 K HN 0.593 nan 8.250 nan 0.000 0.426 799 D N 3.343 123.769 120.400 0.044 0.000 2.708 799 D HA -0.194 4.446 4.640 0.001 0.000 0.236 799 D C 0.660 176.991 176.300 0.053 0.000 1.146 799 D CA 1.863 55.892 54.000 0.049 0.000 0.662 799 D CB -1.158 39.667 40.800 0.041 0.000 1.059 799 D HN 1.100 nan 8.370 nan 0.000 0.428 800 G N -1.197 107.639 108.800 0.060 0.000 2.184 800 G HA2 -0.360 3.601 3.960 0.001 0.000 0.264 800 G HA3 -0.360 3.601 3.960 0.001 0.000 0.264 800 G C 0.540 175.465 174.900 0.042 0.000 0.975 800 G CA 0.493 45.630 45.100 0.062 0.000 0.642 800 G HN 0.867 nan 8.290 nan 0.000 0.536 801 C N 0.922 120.243 119.300 0.035 0.000 2.382 801 C HA 0.755 5.215 4.460 0.001 0.000 0.327 801 C C 0.862 175.868 174.990 0.027 0.000 1.250 801 C CA -1.283 57.751 59.018 0.027 0.000 1.707 801 C CB 0.108 27.864 27.740 0.026 0.000 2.272 801 C HN 0.370 nan 8.230 nan 0.000 0.506 802 I N 6.812 127.399 120.570 0.029 0.000 2.363 802 I HA 0.106 4.277 4.170 0.001 0.000 0.292 802 I C 1.246 177.374 176.117 0.018 0.000 1.075 802 I CA 0.012 61.324 61.300 0.020 0.000 1.333 802 I CB 1.245 39.262 38.000 0.028 0.000 1.415 802 I HN 0.758 nan 8.210 nan 0.000 0.502 803 V N 2.713 122.636 119.914 0.016 0.000 3.174 803 V HA 0.184 4.304 4.120 0.001 0.000 0.254 803 V C 0.497 176.599 176.094 0.013 0.000 1.120 803 V CA 0.721 63.033 62.300 0.019 0.000 1.114 803 V CB -0.815 31.023 31.823 0.026 0.000 0.756 803 V HN 0.876 nan 8.190 nan 0.000 0.467 804 E N 0.969 121.171 120.200 0.004 0.000 2.416 804 E HA 0.676 5.026 4.350 0.001 0.000 0.280 804 E C -1.015 175.560 176.600 -0.043 0.000 1.055 804 E CA -1.243 55.150 56.400 -0.013 0.000 0.825 804 E CB 1.598 31.296 29.700 -0.003 0.000 1.312 804 E HN 0.519 nan 8.360 nan 0.000 0.452 805 R N 0.245 120.703 120.500 -0.069 0.000 2.664 805 R HA 0.825 5.165 4.340 0.001 0.000 0.266 805 R C -0.775 175.451 176.300 -0.123 0.000 1.046 805 R CA -0.426 55.612 56.100 -0.103 0.000 0.885 805 R CB 1.740 31.996 30.300 -0.073 0.000 1.254 805 R HN 1.054 nan 8.270 nan 0.000 0.465 806 G N 1.205 109.909 108.800 -0.160 0.000 2.341 806 G HA2 0.174 4.134 3.960 0.001 0.000 0.293 806 G HA3 0.174 4.134 3.960 0.001 0.000 0.293 806 G C -1.459 173.324 174.900 -0.195 0.000 1.298 806 G CA -1.217 43.790 45.100 -0.155 0.000 0.868 806 G HN 0.549 nan 8.290 nan 0.000 0.540 807 R N -0.945 119.456 120.500 -0.165 0.000 2.707 807 R HA 0.289 4.629 4.340 0.001 0.000 0.270 807 R C 1.482 177.641 176.300 -0.235 0.000 1.083 807 R CA 0.128 56.137 56.100 -0.152 0.000 1.182 807 R CB 0.402 30.643 30.300 -0.098 0.000 1.084 807 R HN 0.814 nan 8.270 nan 0.000 0.528 808 H N 1.392 120.283 119.070 -0.299 0.000 2.319 808 H HA -0.185 4.370 4.556 -0.003 0.000 0.297 808 H C 1.094 176.235 175.328 -0.311 0.000 1.097 808 H CA 2.440 58.263 56.048 -0.374 0.000 1.285 808 H CB 0.292 29.910 29.762 -0.240 0.000 1.368 808 H HN 0.615 nan 8.280 nan 0.000 0.495 809 E N 0.025 120.041 120.200 -0.307 0.000 2.106 809 E HA 0.001 4.352 4.350 0.001 0.000 0.192 809 E C 2.344 178.781 176.600 -0.272 0.000 0.984 809 E CA 1.035 57.239 56.400 -0.326 0.000 0.806 809 E CB -0.349 29.270 29.700 -0.135 0.000 0.750 809 E HN 0.619 nan 8.360 nan 0.000 0.458 810 A N 0.516 123.204 122.820 -0.220 0.000 1.930 810 A HA -0.088 4.232 4.320 0.001 0.000 0.217 810 A C 2.124 179.589 177.584 -0.199 0.000 1.175 810 A CA 0.888 52.822 52.037 -0.172 0.000 0.627 810 A CB -0.555 18.364 19.000 -0.136 0.000 0.815 810 A HN 0.194 nan 8.150 nan 0.000 0.443 811 L N -0.517 120.524 121.223 -0.303 0.000 2.141 811 L HA -0.144 4.196 4.340 0.001 0.000 0.209 811 L C 2.479 179.275 176.870 -0.123 0.000 1.094 811 L CA 0.716 55.386 54.840 -0.284 0.000 0.763 811 L CB -0.453 41.216 42.059 -0.650 0.000 0.908 811 L HN 0.383 nan 8.230 nan 0.000 0.437 812 L N -0.574 120.518 121.223 -0.218 0.000 2.027 812 L HA -0.173 4.168 4.340 0.001 0.000 0.206 812 L C 2.858 179.670 176.870 -0.098 0.000 1.074 812 L CA 1.725 56.467 54.840 -0.164 0.000 0.745 812 L CB -0.599 41.238 42.059 -0.370 0.000 0.898 812 L HN 0.394 nan 8.230 nan 0.000 0.433 813 S N -0.230 115.399 115.700 -0.118 0.000 2.428 813 S HA -0.193 4.277 4.470 0.001 0.000 0.230 813 S C 2.011 176.582 174.600 -0.047 0.000 1.014 813 S CA 0.692 58.848 58.200 -0.073 0.000 0.957 813 S CB -0.286 62.870 63.200 -0.075 0.000 0.784 813 S HN 0.268 nan 8.310 nan 0.000 0.499 814 R N 2.344 122.812 120.500 -0.053 0.000 2.139 814 R HA 0.012 4.352 4.340 0.001 0.000 0.243 814 R C 1.614 177.911 176.300 -0.006 0.000 1.145 814 R CA 1.550 57.632 56.100 -0.030 0.000 0.976 814 R CB -1.440 28.838 30.300 -0.037 0.000 0.866 814 R HN 0.783 nan 8.270 nan 0.000 0.449 815 G N -1.562 107.242 108.800 0.007 0.000 2.221 815 G HA2 -0.221 3.739 3.960 0.001 0.000 0.265 815 G HA3 -0.221 3.739 3.960 0.001 0.000 0.265 815 G C 0.314 175.235 174.900 0.035 0.000 1.041 815 G CA 0.469 45.584 45.100 0.025 0.000 0.807 815 G HN 0.792 nan 8.290 nan 0.000 0.502 816 G N -1.377 107.452 108.800 0.048 0.000 2.945 816 G HA2 0.554 4.515 3.960 0.001 0.000 0.156 816 G HA3 0.554 4.515 3.960 0.001 0.000 0.156 816 G C 1.314 176.258 174.900 0.073 0.000 1.375 816 G CA 0.554 45.685 45.100 0.051 0.000 1.039 816 G HN 0.674 nan 8.290 nan 0.000 0.586 817 V N -0.355 119.607 119.914 0.080 0.000 2.307 817 V HA -0.154 3.966 4.120 0.001 0.000 0.245 817 V C 2.254 178.416 176.094 0.113 0.000 1.045 817 V CA 2.015 64.364 62.300 0.081 0.000 1.024 817 V CB -0.970 30.899 31.823 0.076 0.000 0.651 817 V HN 0.537 nan 8.190 nan 0.000 0.449 818 Y N 1.554 121.869 120.300 0.025 0.000 2.097 818 Y HA -0.260 4.291 4.550 0.001 0.000 0.282 818 Y C 2.478 178.430 175.900 0.086 0.000 1.152 818 Y CA 1.867 59.994 58.100 0.046 0.000 1.136 818 Y CB -0.608 37.852 38.460 0.000 0.000 0.975 818 Y HN 0.141 nan 8.280 nan 0.000 0.498 819 A N 0.193 123.140 122.820 0.212 0.000 1.908 819 A HA -0.239 4.081 4.320 0.001 0.000 0.218 819 A C 1.940 179.585 177.584 0.101 0.000 1.181 819 A CA 2.114 54.233 52.037 0.138 0.000 0.627 819 A CB -0.924 18.137 19.000 0.102 0.000 0.818 819 A HN 0.592 nan 8.150 nan 0.000 0.445 820 D N -0.677 119.763 120.400 0.067 0.000 2.123 820 D HA -0.177 4.463 4.640 0.001 0.000 0.196 820 D C 1.900 178.211 176.300 0.018 0.000 0.992 820 D CA 1.524 55.548 54.000 0.041 0.000 0.833 820 D CB -0.406 40.412 40.800 0.030 0.000 0.954 820 D HN 0.425 nan 8.370 nan 0.000 0.455 821 M N -0.371 119.221 119.600 -0.013 0.000 2.086 821 M HA -0.154 4.326 4.480 0.001 0.000 0.261 821 M C 2.090 178.359 176.300 -0.051 0.000 1.067 821 M CA 1.365 56.632 55.300 -0.055 0.000 1.116 821 M CB -0.832 31.707 32.600 -0.103 0.000 1.348 821 M HN 0.263 nan 8.290 nan 0.000 0.407 822 W N 1.400 122.539 121.300 -0.269 0.000 2.363 822 W HA -0.237 4.426 4.660 0.005 0.000 0.296 822 W C 2.018 178.483 176.519 -0.089 0.000 1.212 822 W CA 1.466 58.694 57.345 -0.195 0.000 1.260 822 W CB -0.356 28.995 29.460 -0.182 0.000 1.131 822 W HN 0.464 nan 8.180 nan 0.000 0.530 823 Q N 0.054 119.909 119.800 0.092 0.000 2.123 823 Q HA -0.216 4.124 4.340 0.001 0.000 0.199 823 Q C 2.341 178.295 176.000 -0.077 0.000 0.966 823 Q CA 1.355 57.168 55.803 0.016 0.000 0.845 823 Q CB -0.386 28.387 28.738 0.058 0.000 0.907 823 Q HN 0.229 nan 8.270 nan 0.000 0.439 824 L N 1.389 122.569 121.223 -0.071 0.000 2.012 824 L HA -0.256 4.085 4.340 0.001 0.000 0.210 824 L C 2.307 179.095 176.870 -0.137 0.000 1.073 824 L CA 2.398 57.188 54.840 -0.083 0.000 0.748 824 L CB -0.713 41.311 42.059 -0.059 0.000 0.891 824 L HN 0.256 nan 8.230 nan 0.000 0.431 825 Q N -1.146 118.527 119.800 -0.211 0.000 2.170 825 Q HA -0.226 4.114 4.340 0.001 0.000 0.203 825 Q C 2.077 177.895 176.000 -0.303 0.000 0.976 825 Q CA 1.932 57.572 55.803 -0.271 0.000 0.858 825 Q CB -0.838 27.681 28.738 -0.365 0.000 0.907 825 Q HN 0.648 nan 8.270 nan 0.000 0.433 826 Q N 0.249 119.832 119.800 -0.362 0.000 2.084 826 Q HA -0.026 4.314 4.340 0.001 0.000 0.202 826 Q C 0.739 176.646 176.000 -0.155 0.000 0.978 826 Q CA 1.121 56.754 55.803 -0.283 0.000 0.844 826 Q CB -0.257 28.327 28.738 -0.256 0.000 0.898 826 Q HN 0.749 nan 8.270 nan 0.000 0.426 827 G N 1.102 109.830 108.800 -0.119 0.000 2.160 827 G HA2 -0.251 3.710 3.960 0.001 0.000 0.244 827 G HA3 -0.251 3.710 3.960 0.001 0.000 0.244 827 G C 0.101 174.971 174.900 -0.050 0.000 1.022 827 G CA 0.278 45.332 45.100 -0.076 0.000 0.741 827 G HN 0.213 nan 8.290 nan 0.000 0.508 828 Q N 0.000 119.775 119.800 -0.041 0.000 2.315 828 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 828 Q CA 0.000 55.791 55.803 -0.020 0.000 1.022 828 Q CB 0.000 28.734 28.738 -0.007 0.000 1.108 828 Q HN 0.000 nan 8.270 nan 0.000 0.481