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 2fb8_1_A DATA FIRST_RESID 449 DATA SEQUENCE DWEIPDGQIT VGQRIGSGSF GTVYKGKWHG DVAVKMLNVT APTPQQLQAF DATA SEQUENCE KNEVGVLRKT RHVNILLFMG YSTKPQLAIV TQWCEGSSLY HHLHIIETKF DATA SEQUENCE EMIKLIDIAR QTAQGMDYLH AKSIIHRDLK SNNIFLHEDL TVKIGDFGLA DATA SEQUENCE TVXXXXXXXX XXXXXSGSIL WMAPEVIRMQ DKNPYSFQSD VYAFGIVLYE DATA SEQUENCE LMTGQLPYSN INNRDQIIFM VGRGYLSPDL SKVRSNCPKA MKRLMAECLK DATA SEQUENCE KKRDERPLFP QILASIELLA RS 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 449 D HA 0.000 nan 4.640 nan 0.000 0.175 449 D C 0.000 175.898 176.300 -0.670 0.000 2.045 449 D CA 0.000 53.480 54.000 -0.867 0.000 0.868 449 D CB 0.000 40.592 40.800 -0.346 0.000 0.688 450 W N 0.044 121.388 121.300 0.074 0.000 3.058 450 W HA 0.259 4.918 4.660 -0.003 0.000 0.306 450 W C 0.700 177.049 176.519 -0.282 0.000 1.188 450 W CA -0.549 56.818 57.345 0.037 0.000 1.651 450 W CB 0.697 30.352 29.460 0.325 0.000 1.051 450 W HN 0.190 nan 8.180 nan 0.000 0.592 451 E N 2.388 122.463 120.200 -0.209 0.000 2.220 451 E HA 0.085 4.434 4.350 -0.002 0.000 0.272 451 E C -0.206 176.166 176.600 -0.380 0.000 1.099 451 E CA -0.139 55.855 56.400 -0.677 0.000 0.907 451 E CB 0.333 29.821 29.700 -0.353 0.000 1.022 451 E HN 0.081 nan 8.360 nan 0.000 0.428 452 I N 7.511 127.790 120.570 -0.486 0.000 2.517 452 I HA 0.038 4.207 4.170 -0.002 0.000 0.285 452 I C -1.884 174.085 176.117 -0.247 0.000 1.106 452 I CA -1.783 59.261 61.300 -0.426 0.000 1.402 452 I CB 0.301 37.794 38.000 -0.845 0.000 1.399 452 I HN 0.291 nan 8.210 nan 0.000 0.535 453 P HA -0.109 nan 4.420 nan 0.000 0.259 453 P C -0.988 176.278 177.300 -0.057 0.000 1.155 453 P CA 0.212 63.294 63.100 -0.030 0.000 0.759 453 P CB 0.044 31.777 31.700 0.055 0.000 0.753 454 D N 2.117 122.485 120.400 -0.053 0.000 2.455 454 D HA 0.322 4.961 4.640 -0.002 0.000 0.241 454 D C 1.394 177.674 176.300 -0.033 0.000 1.138 454 D CA 0.843 54.811 54.000 -0.053 0.000 0.877 454 D CB -0.220 40.558 40.800 -0.036 0.000 1.187 454 D HN 0.628 nan 8.370 nan 0.000 0.451 455 G N 1.361 110.136 108.800 -0.042 0.000 2.273 455 G HA2 -0.385 3.574 3.960 -0.002 0.000 0.280 455 G HA3 -0.385 3.574 3.960 -0.002 0.000 0.280 455 G C 0.586 175.484 174.900 -0.002 0.000 1.047 455 G CA 0.271 45.356 45.100 -0.025 0.000 0.869 455 G HN 0.598 nan 8.290 nan 0.000 0.502 456 Q N -1.458 118.342 119.800 -0.000 0.000 2.280 456 Q HA 0.357 4.696 4.340 -0.002 0.000 0.228 456 Q C 0.959 177.034 176.000 0.125 0.000 0.857 456 Q CA -0.073 55.781 55.803 0.084 0.000 0.939 456 Q CB 0.460 29.308 28.738 0.184 0.000 1.114 456 Q HN 0.686 nan 8.270 nan 0.000 0.514 457 I N 2.100 122.673 120.570 0.005 0.000 2.304 457 I HA 0.113 4.282 4.170 -0.002 0.000 0.291 457 I C 0.437 176.556 176.117 0.003 0.000 1.018 457 I CA -0.454 60.856 61.300 0.016 0.000 1.260 457 I CB 1.408 39.357 38.000 -0.086 0.000 1.390 457 I HN -0.007 nan 8.210 nan 0.000 0.475 458 T N 3.383 117.949 114.554 0.020 0.000 2.882 458 T HA 0.635 4.984 4.350 -0.002 0.000 0.287 458 T C -0.213 174.466 174.700 -0.035 0.000 1.014 458 T CA -0.665 61.425 62.100 -0.017 0.000 1.049 458 T CB 1.709 70.567 68.868 -0.017 0.000 1.001 458 T HN 0.228 nan 8.240 nan 0.000 0.525 459 V N 1.722 121.595 119.914 -0.068 0.000 2.577 459 V HA 0.655 4.774 4.120 -0.002 0.000 0.303 459 V C 0.871 176.928 176.094 -0.062 0.000 1.042 459 V CA -0.420 61.827 62.300 -0.090 0.000 0.872 459 V CB 1.442 33.128 31.823 -0.228 0.000 0.998 459 V HN 1.232 nan 8.190 nan 0.000 0.423 460 G N 2.503 111.285 108.800 -0.030 0.000 3.380 460 G HA2 0.172 4.131 3.960 -0.002 0.000 0.188 460 G HA3 0.172 4.131 3.960 -0.002 0.000 0.188 460 G C 0.163 175.104 174.900 0.069 0.000 1.892 460 G CA -0.060 45.035 45.100 -0.007 0.000 0.912 460 G HN 0.605 nan 8.290 nan 0.000 0.609 461 Q N 0.152 119.995 119.800 0.072 0.000 2.454 461 Q HA 0.252 4.591 4.340 -0.002 0.000 0.247 461 Q C -0.064 176.077 176.000 0.235 0.000 1.028 461 Q CA -0.212 55.664 55.803 0.122 0.000 0.910 461 Q CB 0.649 29.421 28.738 0.056 0.000 1.276 461 Q HN 0.394 nan 8.270 nan 0.000 0.489 462 R N 2.721 123.323 120.500 0.171 0.000 2.540 462 R HA 0.326 4.665 4.340 -0.002 0.000 0.287 462 R C 0.372 176.654 176.300 -0.030 0.000 0.980 462 R CA -0.357 55.737 56.100 -0.010 0.000 0.966 462 R CB 0.709 30.949 30.300 -0.100 0.000 1.106 462 R HN 0.737 nan 8.270 nan 0.000 0.480 463 I N 1.065 121.575 120.570 -0.100 0.000 4.607 463 I HA 0.352 4.521 4.170 -0.002 0.000 0.324 463 I C 0.836 176.936 176.117 -0.028 0.000 1.279 463 I CA 0.557 61.859 61.300 0.003 0.000 1.286 463 I CB 0.866 38.926 38.000 0.100 0.000 1.265 463 I HN 0.866 nan 8.210 nan 0.000 0.446 464 G N 0.499 109.239 108.800 -0.100 0.000 2.351 464 G HA2 0.152 4.111 3.960 -0.002 0.000 0.279 464 G HA3 0.152 4.111 3.960 -0.002 0.000 0.279 464 G C -1.345 173.500 174.900 -0.092 0.000 1.297 464 G CA -0.453 44.607 45.100 -0.067 0.000 0.886 464 G HN -0.046 nan 8.290 nan 0.000 0.493 465 S N -0.728 114.944 115.700 -0.047 0.000 2.617 465 S HA 0.709 5.178 4.470 -0.002 0.000 0.283 465 S C 0.972 175.553 174.600 -0.033 0.000 1.189 465 S CA 0.269 58.446 58.200 -0.038 0.000 1.036 465 S CB 1.463 64.656 63.200 -0.012 0.000 1.014 465 S HN 1.320 nan 8.310 nan 0.000 0.522 466 G N 1.030 109.806 108.800 -0.041 0.000 2.529 466 G HA2 0.343 4.302 3.960 -0.002 0.000 0.220 466 G HA3 0.343 4.302 3.960 -0.002 0.000 0.220 466 G C 0.786 175.658 174.900 -0.045 0.000 1.976 466 G CA 0.561 45.627 45.100 -0.056 0.000 0.789 466 G HN 0.819 nan 8.290 nan 0.000 0.695 467 S N -1.177 114.482 115.700 -0.068 0.000 3.369 467 S HA 0.157 4.626 4.470 -0.002 0.000 0.251 467 S C 1.745 176.397 174.600 0.088 0.000 1.093 467 S CA 0.894 59.091 58.200 -0.006 0.000 0.952 467 S CB -0.342 62.846 63.200 -0.020 0.000 0.965 467 S HN 0.611 nan 8.310 nan 0.000 0.436 468 F N 3.229 123.213 119.950 0.056 0.000 2.317 468 F HA 0.750 5.276 4.527 -0.002 0.000 0.290 468 F C 1.012 176.853 175.800 0.069 0.000 1.075 468 F CA 0.124 58.163 58.000 0.064 0.000 1.380 468 F CB -0.964 38.087 39.000 0.085 0.000 1.093 468 F HN 0.500 nan 8.300 nan 0.000 0.524 469 G N -0.244 108.610 108.800 0.090 0.000 3.175 469 G HA2 0.505 4.464 3.960 -0.002 0.000 0.255 469 G HA3 0.505 4.464 3.960 -0.002 0.000 0.255 469 G C -1.123 173.805 174.900 0.047 0.000 1.352 469 G CA -0.144 45.090 45.100 0.223 0.000 1.037 469 G HN 0.446 nan 8.290 nan 0.000 0.556 470 T N -2.732 111.874 114.554 0.087 0.000 2.945 470 T HA 0.664 5.013 4.350 -0.002 0.000 0.286 470 T C -0.594 174.080 174.700 -0.042 0.000 1.025 470 T CA -0.632 61.449 62.100 -0.031 0.000 1.039 470 T CB 1.763 70.569 68.868 -0.102 0.000 1.068 470 T HN 0.400 nan 8.240 nan 0.000 0.497 471 V N 2.265 122.076 119.914 -0.173 0.000 2.547 471 V HA 0.621 4.740 4.120 -0.002 0.000 0.299 471 V C -1.219 174.802 176.094 -0.123 0.000 1.040 471 V CA -0.618 61.654 62.300 -0.046 0.000 0.913 471 V CB 0.958 32.756 31.823 -0.042 0.000 0.992 471 V HN 0.926 nan 8.190 nan 0.000 0.449 472 Y N 1.489 121.856 120.300 0.112 0.000 2.588 472 Y HA 0.463 5.012 4.550 -0.002 0.000 0.343 472 Y C -0.052 175.959 175.900 0.186 0.000 1.065 472 Y CA -1.204 56.972 58.100 0.126 0.000 1.038 472 Y CB 1.719 40.224 38.460 0.076 0.000 1.297 472 Y HN 0.464 nan 8.280 nan 0.000 0.467 473 K N 1.045 121.617 120.400 0.286 0.000 2.322 473 K HA 0.628 4.947 4.320 -0.002 0.000 0.283 473 K C -0.143 176.432 176.600 -0.042 0.000 1.042 473 K CA 0.087 56.343 56.287 -0.051 0.000 0.958 473 K CB 0.268 32.498 32.500 -0.450 0.000 0.984 473 K HN 0.912 nan 8.250 nan 0.000 0.473 474 G N 2.544 111.304 108.800 -0.067 0.000 2.708 474 G HA2 0.373 4.332 3.960 -0.002 0.000 0.289 474 G HA3 0.373 4.332 3.960 -0.002 0.000 0.289 474 G C -1.578 173.308 174.900 -0.023 0.000 1.416 474 G CA -0.725 44.359 45.100 -0.026 0.000 0.829 474 G HN 0.361 nan 8.290 nan 0.000 0.480 475 K N -0.504 119.904 120.400 0.013 0.000 2.206 475 K HA 0.493 4.812 4.320 -0.002 0.000 0.264 475 K C -1.821 174.882 176.600 0.172 0.000 0.967 475 K CA -0.580 55.734 56.287 0.045 0.000 0.844 475 K CB 2.467 34.969 32.500 0.004 0.000 1.099 475 K HN 0.573 nan 8.250 nan 0.000 0.441 476 W N 3.894 125.163 121.300 -0.052 0.000 2.783 476 W HA 0.150 4.809 4.660 -0.001 0.000 0.304 476 W C -0.654 175.850 176.519 -0.024 0.000 1.056 476 W CA -0.141 57.144 57.345 -0.099 0.000 1.175 476 W CB -0.015 29.396 29.460 -0.082 0.000 1.029 476 W HN 0.772 nan 8.180 nan 0.000 0.331 477 H N 2.283 121.114 119.070 -0.398 0.000 2.770 477 H HA -0.076 4.480 4.556 -0.001 0.000 0.309 477 H C 0.631 175.849 175.328 -0.182 0.000 1.206 477 H CA 2.205 58.016 56.048 -0.395 0.000 1.147 477 H CB -1.166 28.202 29.762 -0.657 0.000 1.422 477 H HN 1.207 nan 8.280 nan 0.000 0.420 478 G N -0.811 107.990 108.800 0.002 0.000 2.334 478 G HA2 -0.032 3.927 3.960 -0.002 0.000 0.315 478 G HA3 -0.032 3.927 3.960 -0.002 0.000 0.315 478 G C -1.301 173.614 174.900 0.025 0.000 1.284 478 G CA -0.436 44.674 45.100 0.016 0.000 0.985 478 G HN 0.142 nan 8.290 nan 0.000 0.504 479 D N 0.668 121.075 120.400 0.012 0.000 2.425 479 D HA 0.450 5.089 4.640 -0.002 0.000 0.247 479 D C 0.915 177.286 176.300 0.118 0.000 1.147 479 D CA 1.097 55.078 54.000 -0.032 0.000 0.879 479 D CB 1.373 42.118 40.800 -0.091 0.000 1.179 479 D HN 1.259 nan 8.370 nan 0.000 0.456 480 V N -1.229 118.766 119.914 0.134 0.000 3.182 480 V HA 0.914 5.033 4.120 -0.002 0.000 0.308 480 V C -1.019 175.317 176.094 0.403 0.000 1.240 480 V CA -1.251 61.214 62.300 0.275 0.000 1.063 480 V CB 1.729 33.692 31.823 0.232 0.000 1.076 480 V HN 0.494 nan 8.190 nan 0.000 0.446 481 A N 0.896 123.950 122.820 0.391 0.000 2.318 481 A HA 0.897 5.216 4.320 -0.002 0.000 0.317 481 A C -0.805 176.911 177.584 0.219 0.000 1.159 481 A CA -0.652 51.621 52.037 0.393 0.000 0.799 481 A CB 1.396 20.496 19.000 0.168 0.000 1.194 481 A HN 1.416 nan 8.150 nan 0.000 0.479 482 V N 2.523 122.577 119.914 0.233 0.000 2.656 482 V HA 0.515 4.634 4.120 -0.002 0.000 0.307 482 V C -0.103 176.118 176.094 0.211 0.000 1.051 482 V CA -0.710 61.703 62.300 0.189 0.000 0.893 482 V CB 1.940 33.862 31.823 0.165 0.000 0.999 482 V HN 0.892 nan 8.190 nan 0.000 0.426 483 K N 6.331 126.823 120.400 0.152 0.000 2.507 483 K HA 0.763 5.082 4.320 -0.002 0.000 0.253 483 K C -0.690 176.007 176.600 0.163 0.000 0.969 483 K CA -0.495 55.846 56.287 0.091 0.000 0.908 483 K CB 1.192 33.629 32.500 -0.105 0.000 1.127 483 K HN 0.863 nan 8.250 nan 0.000 0.437 484 M N 1.900 121.675 119.600 0.292 0.000 2.791 484 M HA 0.501 4.980 4.480 -0.002 0.000 0.286 484 M C -1.097 175.483 176.300 0.467 0.000 1.238 484 M CA -1.081 54.466 55.300 0.410 0.000 0.762 484 M CB 1.348 34.108 32.600 0.268 0.000 1.758 484 M HN 0.374 nan 8.290 nan 0.000 0.447 485 L N 2.437 123.900 121.223 0.401 0.000 3.083 485 L HA 0.429 4.768 4.340 -0.002 0.000 0.286 485 L C 0.106 177.067 176.870 0.152 0.000 1.307 485 L CA 0.168 55.199 54.840 0.318 0.000 0.897 485 L CB -0.552 41.617 42.059 0.183 0.000 1.306 485 L HN 0.891 nan 8.230 nan 0.000 0.569 486 N N -0.154 118.641 118.700 0.159 0.000 1.596 486 N HA -0.336 4.403 4.740 -0.002 0.000 0.137 486 N C 0.607 176.148 175.510 0.051 0.000 0.235 486 N CA 2.023 55.136 53.050 0.104 0.000 1.299 486 N CB -1.324 37.240 38.487 0.128 0.000 1.306 486 N HN 0.213 nan 8.380 nan 0.000 0.455 487 V N 2.534 122.475 119.914 0.045 0.000 3.597 487 V HA -0.205 3.914 4.120 -0.002 0.000 0.272 487 V C 0.985 177.073 176.094 -0.010 0.000 1.171 487 V CA 1.399 63.707 62.300 0.013 0.000 1.229 487 V CB -1.861 29.963 31.823 0.002 0.000 0.726 487 V HN 0.685 nan 8.190 nan 0.000 0.370 488 T N 2.657 117.206 114.554 -0.009 0.000 2.856 488 T HA 0.658 5.007 4.350 -0.002 0.000 0.292 488 T C 0.435 175.118 174.700 -0.029 0.000 0.980 488 T CA -0.027 62.060 62.100 -0.021 0.000 1.091 488 T CB 1.610 70.469 68.868 -0.014 0.000 0.936 488 T HN 2.405 nan 8.240 nan 0.000 0.503 489 A N 3.203 125.998 122.820 -0.041 0.000 1.495 489 A HA 0.056 4.375 4.320 -0.002 0.000 0.189 489 A C -2.206 175.346 177.584 -0.053 0.000 1.244 489 A CA -0.268 51.740 52.037 -0.047 0.000 0.636 489 A CB -1.855 17.125 19.000 -0.033 0.000 1.124 489 A HN 0.882 nan 8.150 nan 0.000 0.176 490 P HA 0.716 nan 4.420 nan 0.000 0.290 490 P C -0.009 177.241 177.300 -0.083 0.000 1.307 490 P CA -0.492 62.557 63.100 -0.086 0.000 0.948 490 P CB 1.022 32.641 31.700 -0.136 0.000 1.312 491 T N 2.096 116.606 114.554 -0.073 0.000 2.903 491 T HA 0.092 4.441 4.350 -0.002 0.000 0.314 491 T C -1.232 173.433 174.700 -0.059 0.000 1.078 491 T CA -0.510 61.557 62.100 -0.055 0.000 1.114 491 T CB -0.520 68.322 68.868 -0.042 0.000 0.987 491 T HN 0.407 nan 8.240 nan 0.000 0.548 492 P HA -0.175 nan 4.420 nan 0.000 0.215 492 P C 1.357 178.637 177.300 -0.034 0.000 1.157 492 P CA 1.385 64.464 63.100 -0.035 0.000 0.868 492 P CB 0.187 31.873 31.700 -0.023 0.000 0.788 493 Q N -0.209 119.574 119.800 -0.028 0.000 2.061 493 Q HA -0.203 4.136 4.340 -0.002 0.000 0.204 493 Q C 2.618 178.598 176.000 -0.033 0.000 0.984 493 Q CA 1.535 57.325 55.803 -0.022 0.000 0.846 493 Q CB -0.431 28.300 28.738 -0.013 0.000 0.902 493 Q HN 0.421 nan 8.270 nan 0.000 0.421 494 Q N 0.284 120.051 119.800 -0.056 0.000 2.016 494 Q HA -0.155 4.184 4.340 -0.002 0.000 0.200 494 Q C 2.184 178.098 176.000 -0.143 0.000 0.978 494 Q CA 1.409 57.151 55.803 -0.101 0.000 0.833 494 Q CB -0.170 28.487 28.738 -0.135 0.000 0.895 494 Q HN 0.419 nan 8.270 nan 0.000 0.427 495 L N -0.724 120.417 121.223 -0.138 0.000 2.478 495 L HA -0.033 4.306 4.340 -0.002 0.000 0.223 495 L C 2.152 179.025 176.870 0.005 0.000 1.140 495 L CA 0.949 55.708 54.840 -0.135 0.000 0.842 495 L CB -0.260 41.688 42.059 -0.185 0.000 0.953 495 L HN 0.028 nan 8.230 nan 0.000 0.452 496 Q N 1.572 121.365 119.800 -0.011 0.000 1.948 496 Q HA -0.175 4.164 4.340 -0.002 0.000 0.205 496 Q C 2.344 178.361 176.000 0.029 0.000 0.992 496 Q CA 2.730 58.539 55.803 0.010 0.000 0.849 496 Q CB -0.939 27.795 28.738 -0.005 0.000 0.918 496 Q HN 0.576 nan 8.270 nan 0.000 0.421 497 A N 0.112 122.944 122.820 0.020 0.000 1.909 497 A HA -0.273 4.046 4.320 -0.002 0.000 0.221 497 A C 2.171 179.826 177.584 0.119 0.000 1.223 497 A CA 2.196 54.269 52.037 0.060 0.000 0.658 497 A CB -1.435 17.610 19.000 0.075 0.000 0.831 497 A HN 0.652 nan 8.150 nan 0.000 0.462 498 F N 0.236 120.116 119.950 -0.116 0.000 2.084 498 F HA -0.112 4.414 4.527 -0.002 0.000 0.296 498 F C 2.206 177.964 175.800 -0.069 0.000 1.111 498 F CA 2.136 60.095 58.000 -0.068 0.000 1.224 498 F CB -0.267 38.545 39.000 -0.314 0.000 0.991 498 F HN 0.127 nan 8.300 nan 0.000 0.471 499 K N 0.588 121.103 120.400 0.192 0.000 2.059 499 K HA -0.249 4.070 4.320 -0.002 0.000 0.212 499 K C 1.849 178.348 176.600 -0.168 0.000 1.050 499 K CA 1.914 58.174 56.287 -0.043 0.000 0.927 499 K CB -0.394 32.131 32.500 0.043 0.000 0.714 499 K HN 0.337 nan 8.250 nan 0.000 0.447 500 N N 0.821 119.470 118.700 -0.085 0.000 2.013 500 N HA -0.229 4.510 4.740 -0.002 0.000 0.195 500 N C 1.793 177.217 175.510 -0.144 0.000 1.051 500 N CA 1.382 54.377 53.050 -0.091 0.000 0.851 500 N CB -0.436 38.026 38.487 -0.042 0.000 1.044 500 N HN 0.316 nan 8.380 nan 0.000 0.422 501 E N 0.876 121.002 120.200 -0.123 0.000 2.048 501 E HA -0.185 4.164 4.350 -0.002 0.000 0.202 501 E C 1.941 178.341 176.600 -0.332 0.000 1.021 501 E CA 1.751 58.064 56.400 -0.145 0.000 0.825 501 E CB -0.043 29.633 29.700 -0.040 0.000 0.756 501 E HN 0.030 nan 8.360 nan 0.000 0.454 502 V N 0.903 120.520 119.914 -0.495 0.000 2.220 502 V HA -0.333 3.786 4.120 -0.002 0.000 0.250 502 V C 2.476 178.267 176.094 -0.505 0.000 1.056 502 V CA 2.230 64.126 62.300 -0.672 0.000 1.016 502 V CB -1.460 29.846 31.823 -0.861 0.000 0.639 502 V HN 0.637 nan 8.190 nan 0.000 0.446 503 G N -0.667 107.924 108.800 -0.348 0.000 2.596 503 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.223 503 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.223 503 G C 1.562 176.337 174.900 -0.208 0.000 1.120 503 G CA 1.630 46.599 45.100 -0.219 0.000 0.752 503 G HN 0.437 nan 8.290 nan 0.000 0.596 504 V N 0.217 119.985 119.914 -0.242 0.000 2.500 504 V HA 0.058 4.177 4.120 -0.002 0.000 0.243 504 V C 2.840 178.704 176.094 -0.383 0.000 1.039 504 V CA 1.102 63.267 62.300 -0.227 0.000 1.053 504 V CB -0.157 31.590 31.823 -0.127 0.000 0.695 504 V HN 0.329 nan 8.190 nan 0.000 0.463 505 L N 0.652 121.528 121.223 -0.578 0.000 2.017 505 L HA -0.198 4.141 4.340 -0.002 0.000 0.208 505 L C 2.749 179.254 176.870 -0.609 0.000 1.073 505 L CA 2.190 56.567 54.840 -0.772 0.000 0.745 505 L CB -0.835 40.588 42.059 -1.059 0.000 0.894 505 L HN 0.390 nan 8.230 nan 0.000 0.432 506 R N 0.977 121.108 120.500 -0.616 0.000 2.185 506 R HA -0.235 4.104 4.340 -0.002 0.000 0.247 506 R C 1.778 178.050 176.300 -0.046 0.000 1.159 506 R CA 1.762 57.749 56.100 -0.188 0.000 0.988 506 R CB -0.452 29.861 30.300 0.022 0.000 0.871 506 R HN 0.365 nan 8.270 nan 0.000 0.458 507 K N 0.753 121.088 120.400 -0.109 0.000 2.365 507 K HA 0.007 4.326 4.320 -0.002 0.000 0.197 507 K C 0.453 177.062 176.600 0.015 0.000 1.042 507 K CA 0.978 57.245 56.287 -0.033 0.000 0.987 507 K CB 0.416 32.880 32.500 -0.060 0.000 0.779 507 K HN 0.415 nan 8.250 nan 0.000 0.484 508 T N -0.259 114.278 114.554 -0.030 0.000 2.882 508 T HA 0.456 4.805 4.350 -0.002 0.000 0.287 508 T C -0.260 174.497 174.700 0.095 0.000 0.992 508 T CA -0.844 61.329 62.100 0.121 0.000 1.076 508 T CB 1.460 70.299 68.868 -0.049 0.000 0.961 508 T HN 0.009 nan 8.240 nan 0.000 0.490 509 R N 1.908 122.486 120.500 0.130 0.000 2.745 509 R HA 0.334 4.673 4.340 -0.002 0.000 0.290 509 R C -1.675 174.510 176.300 -0.191 0.000 1.260 509 R CA -0.660 55.433 56.100 -0.012 0.000 1.045 509 R CB 0.869 31.195 30.300 0.045 0.000 1.257 509 R HN 0.886 nan 8.270 nan 0.000 0.400 510 H N 2.307 121.156 119.070 -0.369 0.000 3.069 510 H HA -0.013 4.543 4.556 -0.001 0.000 0.294 510 H C 0.730 175.881 175.328 -0.296 0.000 1.144 510 H CA -0.076 55.668 56.048 -0.507 0.000 1.579 510 H CB 1.002 30.043 29.762 -1.201 0.000 2.174 510 H HN 0.240 nan 8.280 nan 0.000 0.456 511 V N 3.703 123.454 119.914 -0.270 0.000 2.233 511 V HA -0.408 3.711 4.120 -0.002 0.000 0.256 511 V C 1.628 177.747 176.094 0.042 0.000 1.069 511 V CA 2.587 64.825 62.300 -0.102 0.000 1.054 511 V CB -1.024 30.707 31.823 -0.153 0.000 0.664 511 V HN 0.716 nan 8.190 nan 0.000 0.453 512 N N 0.638 119.446 118.700 0.180 0.000 2.666 512 N HA 0.107 4.846 4.740 -0.002 0.000 0.194 512 N C 0.054 175.605 175.510 0.068 0.000 1.220 512 N CA 0.485 53.600 53.050 0.109 0.000 0.928 512 N CB -0.196 38.333 38.487 0.070 0.000 0.997 512 N HN 0.490 nan 8.380 nan 0.000 0.447 513 I N 1.020 121.633 120.570 0.072 0.000 2.433 513 I HA 0.194 4.363 4.170 -0.002 0.000 0.292 513 I C 0.085 176.242 176.117 0.066 0.000 1.001 513 I CA -1.127 60.229 61.300 0.093 0.000 1.119 513 I CB 1.384 39.428 38.000 0.073 0.000 1.289 513 I HN -0.047 nan 8.210 nan 0.000 0.438 514 L N 6.193 127.488 121.223 0.119 0.000 2.525 514 L HA 0.007 4.346 4.340 -0.002 0.000 0.278 514 L C -0.237 176.644 176.870 0.018 0.000 1.218 514 L CA 0.206 55.085 54.840 0.065 0.000 0.878 514 L CB 0.353 42.478 42.059 0.109 0.000 1.127 514 L HN 0.498 nan 8.230 nan 0.000 0.492 515 L N 6.360 127.574 121.223 -0.016 0.000 2.255 515 L HA 0.368 4.707 4.340 -0.002 0.000 0.289 515 L C -0.733 176.136 176.870 -0.002 0.000 1.046 515 L CA -0.103 54.721 54.840 -0.027 0.000 0.816 515 L CB 0.516 42.539 42.059 -0.059 0.000 1.197 515 L HN 0.479 nan 8.230 nan 0.000 0.427 516 F N 6.036 125.875 119.950 -0.184 0.000 2.541 516 F HA 0.201 4.727 4.527 -0.002 0.000 0.378 516 F C 0.850 176.495 175.800 -0.258 0.000 1.068 516 F CA 0.189 58.058 58.000 -0.219 0.000 1.199 516 F CB 0.757 39.580 39.000 -0.295 0.000 1.091 516 F HN 0.701 nan 8.300 nan 0.000 0.555 517 M N 4.071 123.314 119.600 -0.595 0.000 2.556 517 M HA 0.319 4.798 4.480 -0.002 0.000 0.259 517 M C 1.006 176.815 176.300 -0.819 0.000 1.175 517 M CA 0.833 55.849 55.300 -0.473 0.000 1.202 517 M CB -0.138 32.439 32.600 -0.038 0.000 1.298 517 M HN 0.692 nan 8.290 nan 0.000 0.492 518 G N -0.509 107.688 108.800 -1.005 0.000 2.548 518 G HA2 0.537 4.496 3.960 -0.002 0.000 0.301 518 G HA3 0.537 4.496 3.960 -0.002 0.000 0.301 518 G C -2.263 172.466 174.900 -0.285 0.000 1.349 518 G CA -0.626 44.048 45.100 -0.709 0.000 0.792 518 G HN 0.354 nan 8.290 nan 0.000 0.481 519 Y N -1.440 118.838 120.300 -0.037 0.000 2.581 519 Y HA 0.857 5.406 4.550 -0.002 0.000 0.337 519 Y C -0.366 175.599 175.900 0.108 0.000 1.108 519 Y CA -0.961 57.234 58.100 0.158 0.000 1.033 519 Y CB 1.690 40.336 38.460 0.311 0.000 1.318 519 Y HN 1.086 nan 8.280 nan 0.000 0.459 520 S N 0.100 115.902 115.700 0.170 0.000 2.627 520 S HA 0.621 5.090 4.470 -0.002 0.000 0.283 520 S C -0.015 174.734 174.600 0.248 0.000 1.127 520 S CA 0.043 58.281 58.200 0.064 0.000 0.863 520 S CB 1.661 64.812 63.200 -0.082 0.000 1.121 520 S HN 1.420 nan 8.310 nan 0.000 0.479 521 T N -0.810 113.820 114.554 0.127 0.000 2.958 521 T HA 0.404 4.753 4.350 -0.002 0.000 0.256 521 T C 0.189 174.870 174.700 -0.032 0.000 0.983 521 T CA -0.125 61.977 62.100 0.004 0.000 0.924 521 T CB -0.197 68.657 68.868 -0.023 0.000 1.136 521 T HN 0.507 nan 8.240 nan 0.000 0.506 522 K N 2.939 123.329 120.400 -0.017 0.000 2.367 522 K HA 0.415 4.734 4.320 -0.002 0.000 0.263 522 K C -2.194 174.386 176.600 -0.033 0.000 1.000 522 K CA -2.176 54.094 56.287 -0.028 0.000 0.891 522 K CB 1.851 34.339 32.500 -0.021 0.000 1.117 522 K HN 0.010 nan 8.250 nan 0.000 0.443 523 P HA 0.091 nan 4.420 nan 0.000 0.267 523 P C -0.743 176.532 177.300 -0.040 0.000 1.289 523 P CA 0.137 63.216 63.100 -0.035 0.000 0.866 523 P CB 0.898 32.578 31.700 -0.033 0.000 1.309 524 Q N -0.623 119.153 119.800 -0.040 0.000 2.575 524 Q HA 0.389 4.728 4.340 -0.002 0.000 0.290 524 Q C -1.032 174.940 176.000 -0.047 0.000 0.963 524 Q CA -0.891 54.885 55.803 -0.045 0.000 0.783 524 Q CB 1.845 30.578 28.738 -0.009 0.000 1.467 524 Q HN -0.015 nan 8.270 nan 0.000 0.402 525 L N 1.689 122.847 121.223 -0.108 0.000 2.342 525 L HA 0.558 4.897 4.340 -0.002 0.000 0.285 525 L C -0.396 176.594 176.870 0.201 0.000 1.095 525 L CA -0.211 54.487 54.840 -0.238 0.000 0.843 525 L CB 0.450 42.125 42.059 -0.640 0.000 1.201 525 L HN 0.573 nan 8.230 nan 0.000 0.445 526 A N 5.659 128.715 122.820 0.393 0.000 2.359 526 A HA 0.762 5.081 4.320 -0.002 0.000 0.303 526 A C -0.755 177.132 177.584 0.505 0.000 1.066 526 A CA -0.481 51.807 52.037 0.418 0.000 0.730 526 A CB 1.091 20.213 19.000 0.203 0.000 1.211 526 A HN 0.598 nan 8.150 nan 0.000 0.439 527 I N 2.191 123.020 120.570 0.432 0.000 2.392 527 I HA 0.479 4.648 4.170 -0.002 0.000 0.295 527 I C -0.420 175.822 176.117 0.208 0.000 0.985 527 I CA -0.734 60.764 61.300 0.329 0.000 1.221 527 I CB 1.909 40.049 38.000 0.233 0.000 1.366 527 I HN 0.333 nan 8.210 nan 0.000 0.467 528 V N 4.457 124.474 119.914 0.172 0.000 2.581 528 V HA 0.727 4.846 4.120 -0.002 0.000 0.303 528 V C 0.117 176.262 176.094 0.085 0.000 1.041 528 V CA -0.365 61.984 62.300 0.083 0.000 0.907 528 V CB 1.844 33.644 31.823 -0.038 0.000 0.994 528 V HN 0.936 nan 8.190 nan 0.000 0.442 529 T N 0.484 115.093 114.554 0.092 0.000 2.787 529 T HA 0.519 4.868 4.350 -0.002 0.000 0.297 529 T C -0.583 174.164 174.700 0.078 0.000 1.221 529 T CA -0.919 61.218 62.100 0.063 0.000 1.006 529 T CB 1.758 70.650 68.868 0.039 0.000 1.328 529 T HN 0.788 nan 8.240 nan 0.000 0.509 530 Q N 0.621 120.440 119.800 0.031 0.000 2.428 530 Q HA 0.058 4.397 4.340 -0.002 0.000 0.276 530 Q C -0.694 175.350 176.000 0.074 0.000 1.059 530 Q CA -0.689 55.139 55.803 0.041 0.000 0.923 530 Q CB 0.767 29.470 28.738 -0.057 0.000 1.283 530 Q HN 0.751 nan 8.270 nan 0.000 0.447 531 W N 2.968 124.250 121.300 -0.030 0.000 2.338 531 W HA 0.369 5.028 4.660 -0.002 0.000 0.307 531 W C -1.527 175.016 176.519 0.041 0.000 1.167 531 W CA -1.197 56.142 57.345 -0.009 0.000 1.208 531 W CB 1.351 30.827 29.460 0.027 0.000 1.228 531 W HN 0.656 nan 8.180 nan 0.000 0.499 532 C N 6.316 125.180 119.300 -0.727 0.000 2.146 532 C HA 0.100 4.559 4.460 -0.002 0.000 0.338 532 C C 0.347 175.052 174.990 -0.475 0.000 1.074 532 C CA -0.593 58.244 59.018 -0.301 0.000 1.527 532 C CB -0.916 26.701 27.740 -0.206 0.000 1.915 532 C HN 0.527 nan 8.230 nan 0.000 0.453 533 E N 1.869 122.092 120.200 0.038 0.000 2.765 533 E HA 0.371 4.720 4.350 -0.002 0.000 0.256 533 E C 0.864 177.501 176.600 0.062 0.000 0.935 533 E CA 2.005 58.525 56.400 0.199 0.000 0.954 533 E CB 0.009 29.833 29.700 0.206 0.000 0.908 533 E HN 1.032 nan 8.360 nan 0.000 0.500 534 G N 1.665 110.512 108.800 0.079 0.000 2.280 534 G HA2 0.088 4.047 3.960 -0.002 0.000 0.277 534 G HA3 0.088 4.047 3.960 -0.002 0.000 0.277 534 G C -0.581 174.371 174.900 0.087 0.000 1.288 534 G CA -0.283 44.886 45.100 0.115 0.000 1.075 534 G HN 0.624 nan 8.290 nan 0.000 0.480 535 S N -1.215 114.593 115.700 0.180 0.000 2.651 535 S HA 0.817 5.286 4.470 -0.002 0.000 0.279 535 S C 0.403 175.157 174.600 0.257 0.000 1.148 535 S CA 0.291 58.547 58.200 0.094 0.000 0.837 535 S CB 1.424 64.565 63.200 -0.099 0.000 1.138 535 S HN 1.954 nan 8.310 nan 0.000 0.478 536 S N 0.861 116.697 115.700 0.226 0.000 2.584 536 S HA 0.201 4.670 4.470 -0.002 0.000 0.270 536 S C 1.213 175.949 174.600 0.228 0.000 1.346 536 S CA -0.438 57.809 58.200 0.077 0.000 1.018 536 S CB 0.128 63.291 63.200 -0.062 0.000 0.899 536 S HN 0.594 nan 8.310 nan 0.000 0.542 537 L N 1.504 122.794 121.223 0.112 0.000 2.012 537 L HA -0.054 4.285 4.340 -0.002 0.000 0.210 537 L C 2.208 179.206 176.870 0.213 0.000 1.073 537 L CA 2.020 56.954 54.840 0.158 0.000 0.748 537 L CB -1.258 40.804 42.059 0.006 0.000 0.891 537 L HN 0.897 nan 8.230 nan 0.000 0.431 538 Y N -0.385 119.980 120.300 0.108 0.000 2.030 538 Y HA -0.440 4.109 4.550 -0.002 0.000 0.272 538 Y C 2.891 178.925 175.900 0.222 0.000 1.185 538 Y CA 2.544 60.785 58.100 0.235 0.000 1.120 538 Y CB -0.704 37.877 38.460 0.203 0.000 0.955 538 Y HN 0.434 nan 8.280 nan 0.000 0.495 539 H N -0.710 118.555 119.070 0.325 0.000 2.421 539 H HA -0.173 4.382 4.556 -0.002 0.000 0.298 539 H C 2.087 177.423 175.328 0.014 0.000 1.087 539 H CA 2.143 58.302 56.048 0.185 0.000 1.330 539 H CB -0.269 29.587 29.762 0.158 0.000 1.388 539 H HN 0.566 nan 8.280 nan 0.000 0.526 540 H N 0.517 119.706 119.070 0.198 0.000 2.256 540 H HA -0.087 4.468 4.556 -0.002 0.000 0.301 540 H C 2.667 177.942 175.328 -0.088 0.000 1.062 540 H CA 1.557 57.672 56.048 0.112 0.000 1.283 540 H CB -0.162 29.795 29.762 0.325 0.000 1.379 540 H HN 0.307 nan 8.280 nan 0.000 0.493 541 L N 0.148 121.317 121.223 -0.090 0.000 2.265 541 L HA -0.158 4.181 4.340 -0.002 0.000 0.215 541 L C 1.560 178.084 176.870 -0.578 0.000 1.117 541 L CA 1.163 55.767 54.840 -0.393 0.000 0.782 541 L CB -0.263 41.379 42.059 -0.694 0.000 0.914 541 L HN 0.406 nan 8.230 nan 0.000 0.441 542 H N -2.413 116.531 119.070 -0.210 0.000 3.622 542 H HA 0.247 4.802 4.556 -0.002 0.000 0.259 542 H C 1.813 176.982 175.328 -0.265 0.000 1.145 542 H CA -0.189 55.688 56.048 -0.285 0.000 1.178 542 H CB 1.114 30.562 29.762 -0.524 0.000 1.542 542 H HN 0.096 nan 8.280 nan 0.000 0.586 543 I N 1.751 122.188 120.570 -0.222 0.000 2.731 543 I HA -0.043 4.126 4.170 -0.002 0.000 0.235 543 I C 2.081 178.054 176.117 -0.240 0.000 1.064 543 I CA 0.804 61.931 61.300 -0.288 0.000 1.439 543 I CB -0.692 36.916 38.000 -0.653 0.000 1.255 543 I HN 0.086 nan 8.210 nan 0.000 0.446 544 I N 1.091 121.484 120.570 -0.295 0.000 3.812 544 I HA 0.112 4.281 4.170 -0.002 0.000 0.319 544 I C 0.258 176.306 176.117 -0.116 0.000 1.353 544 I CA -0.198 61.001 61.300 -0.167 0.000 1.170 544 I CB -0.986 36.925 38.000 -0.147 0.000 1.057 544 I HN 0.329 nan 8.210 nan 0.000 0.411 545 E N 1.144 121.277 120.200 -0.112 0.000 0.833 545 E HA -0.206 4.143 4.350 -0.002 0.000 0.226 545 E C -0.666 175.879 176.600 -0.091 0.000 0.613 545 E CA 0.504 56.850 56.400 -0.090 0.000 0.673 545 E CB -1.376 28.283 29.700 -0.069 0.000 0.966 545 E HN 0.472 nan 8.360 nan 0.000 0.262 546 T N 3.946 118.437 114.554 -0.106 0.000 2.800 546 T HA 0.022 4.371 4.350 -0.002 0.000 0.266 546 T C 0.426 174.966 174.700 -0.268 0.000 0.939 546 T CA -0.112 61.834 62.100 -0.257 0.000 1.199 546 T CB 0.106 68.659 68.868 -0.525 0.000 0.899 546 T HN 0.240 nan 8.240 nan 0.000 0.555 547 K N 3.557 123.856 120.400 -0.169 0.000 2.365 547 K HA 0.030 4.349 4.320 -0.002 0.000 0.268 547 K C -0.218 176.271 176.600 -0.186 0.000 1.173 547 K CA 0.493 56.715 56.287 -0.108 0.000 1.204 547 K CB -0.081 32.372 32.500 -0.078 0.000 0.832 547 K HN 0.468 nan 8.250 nan 0.000 0.481 548 F N 1.185 121.105 119.950 -0.050 0.000 2.461 548 F HA 0.237 4.763 4.527 -0.002 0.000 0.332 548 F C 1.106 176.875 175.800 -0.052 0.000 1.073 548 F CA -0.729 57.236 58.000 -0.059 0.000 1.017 548 F CB 1.223 40.172 39.000 -0.085 0.000 1.301 548 F HN 0.348 nan 8.300 nan 0.000 0.492 549 E N 0.878 121.205 120.200 0.212 0.000 2.202 549 E HA 0.148 4.497 4.350 -0.002 0.000 0.272 549 E C 0.461 177.096 176.600 0.058 0.000 0.951 549 E CA -0.631 55.824 56.400 0.091 0.000 0.813 549 E CB 1.996 31.735 29.700 0.065 0.000 1.151 549 E HN 0.587 nan 8.360 nan 0.000 0.398 550 M N 2.733 122.346 119.600 0.022 0.000 2.260 550 M HA -0.144 4.335 4.480 -0.002 0.000 0.261 550 M C 1.626 177.919 176.300 -0.013 0.000 1.066 550 M CA 1.518 56.815 55.300 -0.005 0.000 1.082 550 M CB -0.253 32.341 32.600 -0.010 0.000 1.388 550 M HN 0.699 nan 8.290 nan 0.000 0.419 551 I N -0.836 119.733 120.570 -0.002 0.000 2.406 551 I HA -0.222 3.947 4.170 -0.002 0.000 0.249 551 I C 2.162 178.267 176.117 -0.021 0.000 1.122 551 I CA 1.257 62.553 61.300 -0.008 0.000 1.431 551 I CB -0.282 37.717 38.000 -0.000 0.000 1.087 551 I HN 0.285 nan 8.210 nan 0.000 0.424 552 K N 0.541 120.932 120.400 -0.015 0.000 2.148 552 K HA -0.114 4.205 4.320 -0.002 0.000 0.204 552 K C 2.034 178.542 176.600 -0.153 0.000 1.050 552 K CA 1.236 57.492 56.287 -0.051 0.000 0.942 552 K CB 0.004 32.518 32.500 0.025 0.000 0.724 552 K HN 0.389 nan 8.250 nan 0.000 0.446 553 L N 0.300 121.438 121.223 -0.141 0.000 2.156 553 L HA -0.108 4.231 4.340 -0.002 0.000 0.208 553 L C 2.129 178.922 176.870 -0.129 0.000 1.095 553 L CA 0.725 55.447 54.840 -0.196 0.000 0.770 553 L CB -0.161 41.812 42.059 -0.144 0.000 0.914 553 L HN 0.171 nan 8.230 nan 0.000 0.439 554 I N -0.226 120.300 120.570 -0.074 0.000 2.439 554 I HA -0.249 3.920 4.170 -0.002 0.000 0.251 554 I C 2.083 178.187 176.117 -0.022 0.000 1.139 554 I CA 1.032 62.311 61.300 -0.034 0.000 1.438 554 I CB -0.112 37.879 38.000 -0.016 0.000 1.085 554 I HN 0.206 nan 8.210 nan 0.000 0.427 555 D N 1.176 121.551 120.400 -0.042 0.000 2.092 555 D HA -0.185 4.454 4.640 -0.002 0.000 0.193 555 D C 2.199 178.473 176.300 -0.042 0.000 0.994 555 D CA 1.514 55.494 54.000 -0.033 0.000 0.828 555 D CB -0.008 40.769 40.800 -0.039 0.000 0.963 555 D HN 0.250 nan 8.370 nan 0.000 0.450 556 I N 0.449 120.958 120.570 -0.101 0.000 2.208 556 I HA -0.282 3.887 4.170 -0.002 0.000 0.245 556 I C 2.491 178.593 176.117 -0.025 0.000 1.097 556 I CA 1.071 62.303 61.300 -0.113 0.000 1.363 556 I CB -0.617 37.237 38.000 -0.243 0.000 1.051 556 I HN 0.046 nan 8.210 nan 0.000 0.413 557 A N 1.238 124.054 122.820 -0.007 0.000 1.865 557 A HA -0.270 4.049 4.320 -0.002 0.000 0.217 557 A C 2.523 180.255 177.584 0.247 0.000 1.191 557 A CA 2.115 54.223 52.037 0.119 0.000 0.623 557 A CB -0.736 18.308 19.000 0.074 0.000 0.826 557 A HN 0.414 nan 8.150 nan 0.000 0.444 558 R N -0.471 120.106 120.500 0.128 0.000 2.090 558 R HA -0.131 4.208 4.340 -0.002 0.000 0.228 558 R C 2.256 178.588 176.300 0.053 0.000 1.110 558 R CA 1.528 57.687 56.100 0.099 0.000 0.973 558 R CB -0.343 29.992 30.300 0.059 0.000 0.869 558 R HN 0.706 nan 8.270 nan 0.000 0.440 559 Q N -0.181 119.641 119.800 0.035 0.000 2.050 559 Q HA -0.116 4.223 4.340 -0.002 0.000 0.202 559 Q C 2.011 178.005 176.000 -0.010 0.000 0.980 559 Q CA 2.132 57.943 55.803 0.014 0.000 0.840 559 Q CB -0.223 28.520 28.738 0.008 0.000 0.898 559 Q HN 0.398 nan 8.270 nan 0.000 0.424 560 T N 1.561 116.132 114.554 0.027 0.000 2.665 560 T HA -0.207 4.141 4.350 -0.002 0.000 0.268 560 T C 2.029 176.634 174.700 -0.158 0.000 1.035 560 T CA 1.490 63.597 62.100 0.012 0.000 1.151 560 T CB -0.396 68.611 68.868 0.231 0.000 0.862 560 T HN 0.430 nan 8.240 nan 0.000 0.438 561 A N 1.085 123.846 122.820 -0.097 0.000 1.902 561 A HA -0.190 4.129 4.320 -0.002 0.000 0.217 561 A C 2.310 179.681 177.584 -0.356 0.000 1.181 561 A CA 2.007 53.847 52.037 -0.329 0.000 0.623 561 A CB -0.837 18.122 19.000 -0.068 0.000 0.818 561 A HN 0.468 nan 8.150 nan 0.000 0.443 562 Q N -0.516 119.180 119.800 -0.174 0.000 2.096 562 Q HA -0.085 4.254 4.340 -0.002 0.000 0.204 562 Q C 1.978 177.806 176.000 -0.286 0.000 0.982 562 Q CA 2.051 57.770 55.803 -0.140 0.000 0.850 562 Q CB -0.666 28.069 28.738 -0.005 0.000 0.901 562 Q HN 0.585 nan 8.270 nan 0.000 0.422 563 G N -0.543 108.069 108.800 -0.313 0.000 2.403 563 G HA2 -0.186 3.773 3.960 -0.002 0.000 0.216 563 G HA3 -0.186 3.773 3.960 -0.002 0.000 0.216 563 G C 1.222 175.875 174.900 -0.412 0.000 1.154 563 G CA 0.798 45.687 45.100 -0.352 0.000 0.784 563 G HN 0.219 nan 8.290 nan 0.000 0.538 564 M N 0.933 120.115 119.600 -0.698 0.000 2.099 564 M HA 0.010 4.489 4.480 -0.002 0.000 0.262 564 M C 2.051 177.724 176.300 -1.045 0.000 1.067 564 M CA 1.144 55.770 55.300 -1.123 0.000 1.124 564 M CB -1.181 30.154 32.600 -2.110 0.000 1.353 564 M HN 0.179 nan 8.290 nan 0.000 0.410 565 D N -0.039 119.875 120.400 -0.811 0.000 2.160 565 D HA -0.271 4.368 4.640 -0.002 0.000 0.189 565 D C 1.964 178.121 176.300 -0.238 0.000 1.003 565 D CA 1.825 55.631 54.000 -0.324 0.000 0.846 565 D CB -0.411 40.295 40.800 -0.157 0.000 0.949 565 D HN 0.393 nan 8.370 nan 0.000 0.446 566 Y N 0.770 120.853 120.300 -0.361 0.000 2.097 566 Y HA -0.185 4.364 4.550 -0.001 0.000 0.282 566 Y C 2.317 178.097 175.900 -0.201 0.000 1.152 566 Y CA 1.663 59.589 58.100 -0.290 0.000 1.136 566 Y CB -0.621 37.511 38.460 -0.546 0.000 0.975 566 Y HN 0.062 nan 8.280 nan 0.000 0.498 567 L N -0.633 120.434 121.223 -0.260 0.000 1.990 567 L HA -0.349 3.990 4.340 -0.002 0.000 0.213 567 L C 2.494 179.291 176.870 -0.122 0.000 1.072 567 L CA 2.272 56.998 54.840 -0.190 0.000 0.755 567 L CB -0.925 41.080 42.059 -0.090 0.000 0.889 567 L HN 0.429 nan 8.230 nan 0.000 0.432 568 H N -1.208 117.726 119.070 -0.226 0.000 2.423 568 H HA -0.080 4.475 4.556 -0.002 0.000 0.297 568 H C 2.274 177.396 175.328 -0.343 0.000 1.075 568 H CA 0.556 56.395 56.048 -0.348 0.000 1.342 568 H CB 0.131 29.537 29.762 -0.593 0.000 1.395 568 H HN 0.419 nan 8.280 nan 0.000 0.530 569 A N 1.541 124.260 122.820 -0.168 0.000 1.902 569 A HA -0.141 4.178 4.320 -0.002 0.000 0.217 569 A C 1.939 179.441 177.584 -0.136 0.000 1.181 569 A CA 1.165 53.113 52.037 -0.149 0.000 0.623 569 A CB -0.158 18.761 19.000 -0.136 0.000 0.818 569 A HN 0.235 nan 8.150 nan 0.000 0.443 570 K N 0.220 120.491 120.400 -0.215 0.000 2.589 570 K HA 0.095 4.414 4.320 -0.002 0.000 0.192 570 K C 0.128 176.707 176.600 -0.035 0.000 1.029 570 K CA 0.634 56.818 56.287 -0.171 0.000 1.031 570 K CB -0.156 32.154 32.500 -0.315 0.000 0.821 570 K HN 0.364 nan 8.250 nan 0.000 0.502 571 S N 0.698 116.425 115.700 0.045 0.000 3.521 571 S HA -0.128 4.341 4.470 -0.002 0.000 0.328 571 S C 0.096 174.824 174.600 0.213 0.000 1.165 571 S CA 0.508 58.828 58.200 0.200 0.000 0.941 571 S CB -0.897 62.387 63.200 0.139 0.000 0.951 571 S HN 0.278 nan 8.310 nan 0.000 0.539 572 I N 1.554 122.248 120.570 0.207 0.000 2.385 572 I HA 0.460 4.629 4.170 -0.002 0.000 0.294 572 I C 0.531 176.866 176.117 0.364 0.000 0.988 572 I CA -0.255 61.173 61.300 0.213 0.000 1.265 572 I CB 1.238 39.338 38.000 0.167 0.000 1.388 572 I HN 0.158 nan 8.210 nan 0.000 0.480 573 I N 5.178 125.910 120.570 0.269 0.000 2.410 573 I HA 0.196 4.365 4.170 -0.002 0.000 0.286 573 I C 1.314 177.557 176.117 0.211 0.000 1.009 573 I CA -0.618 60.871 61.300 0.316 0.000 1.111 573 I CB 1.888 40.009 38.000 0.201 0.000 1.262 573 I HN 0.594 nan 8.210 nan 0.000 0.443 574 H N 7.107 126.258 119.070 0.136 0.000 2.321 574 H HA -0.060 4.495 4.556 -0.002 0.000 0.300 574 H C 0.845 176.147 175.328 -0.043 0.000 1.087 574 H CA 2.017 58.029 56.048 -0.060 0.000 1.319 574 H CB 0.446 30.116 29.762 -0.154 0.000 1.379 574 H HN 0.592 nan 8.280 nan 0.000 0.501 575 R N -0.501 120.165 120.500 0.277 0.000 3.989 575 R HA -0.202 4.137 4.340 -0.002 0.000 0.377 575 R C -0.453 176.011 176.300 0.274 0.000 1.158 575 R CA 1.103 57.364 56.100 0.267 0.000 1.035 575 R CB -1.596 28.677 30.300 -0.044 0.000 1.557 575 R HN 0.361 nan 8.270 nan 0.000 0.551 576 D N -0.535 120.089 120.400 0.373 0.000 3.285 576 D HA 0.102 4.741 4.640 -0.002 0.000 0.314 576 D C -0.993 175.262 176.300 -0.076 0.000 1.601 576 D CA -0.454 53.668 54.000 0.203 0.000 0.772 576 D CB 0.346 41.226 40.800 0.132 0.000 1.312 576 D HN 0.112 nan 8.370 nan 0.000 0.550 577 L N 2.076 123.114 121.223 -0.308 0.000 2.410 577 L HA 0.448 4.787 4.340 -0.002 0.000 0.273 577 L C -0.331 176.231 176.870 -0.514 0.000 1.152 577 L CA 0.725 55.215 54.840 -0.584 0.000 0.855 577 L CB 0.031 41.827 42.059 -0.439 0.000 1.129 577 L HN 0.191 nan 8.230 nan 0.000 0.463 578 K N 0.994 120.943 120.400 -0.752 0.000 2.597 578 K HA 0.326 4.645 4.320 -0.002 0.000 0.282 578 K C 0.365 176.457 176.600 -0.847 0.000 0.975 578 K CA -0.133 55.299 56.287 -1.426 0.000 0.867 578 K CB 0.866 32.122 32.500 -2.072 0.000 1.465 578 K HN 0.355 nan 8.250 nan 0.000 0.417 579 S N 0.338 115.694 115.700 -0.573 0.000 2.488 579 S HA -0.185 4.284 4.470 -0.002 0.000 0.246 579 S C 0.756 175.267 174.600 -0.149 0.000 0.992 579 S CA 1.160 59.287 58.200 -0.121 0.000 0.963 579 S CB -0.734 62.625 63.200 0.264 0.000 0.754 579 S HN 0.621 nan 8.310 nan 0.000 0.519 580 N N 2.292 120.802 118.700 -0.316 0.000 2.409 580 N HA 0.032 4.771 4.740 -0.002 0.000 0.179 580 N C 0.435 175.611 175.510 -0.557 0.000 1.032 580 N CA 0.671 53.511 53.050 -0.350 0.000 0.898 580 N CB -0.339 37.915 38.487 -0.388 0.000 0.971 580 N HN 0.497 nan 8.380 nan 0.000 0.441 581 N N 0.789 119.159 118.700 -0.549 0.000 2.276 581 N HA 0.188 4.927 4.740 -0.002 0.000 0.212 581 N C -0.242 174.892 175.510 -0.626 0.000 1.127 581 N CA 0.091 52.825 53.050 -0.527 0.000 0.834 581 N CB 0.965 39.289 38.487 -0.271 0.000 1.014 581 N HN 0.255 nan 8.380 nan 0.000 0.491 582 I N 1.336 121.475 120.570 -0.719 0.000 2.371 582 I HA 0.295 4.464 4.170 -0.002 0.000 0.282 582 I C -0.805 175.015 176.117 -0.495 0.000 1.031 582 I CA -0.607 60.423 61.300 -0.450 0.000 1.180 582 I CB 0.043 37.896 38.000 -0.244 0.000 1.336 582 I HN -0.248 nan 8.210 nan 0.000 0.467 583 F N 6.041 125.983 119.950 -0.013 0.000 2.408 583 F HA 0.359 4.885 4.527 -0.002 0.000 0.344 583 F C 0.042 175.859 175.800 0.027 0.000 1.112 583 F CA -0.997 57.002 58.000 -0.002 0.000 1.096 583 F CB 1.156 40.120 39.000 -0.060 0.000 1.129 583 F HN 0.267 nan 8.300 nan 0.000 0.486 584 L N 5.073 126.420 121.223 0.208 0.000 2.314 584 L HA 0.234 4.573 4.340 -0.002 0.000 0.275 584 L C -0.365 176.609 176.870 0.172 0.000 1.068 584 L CA -0.242 54.685 54.840 0.145 0.000 0.894 584 L CB -0.558 41.550 42.059 0.081 0.000 1.275 584 L HN 0.591 nan 8.230 nan 0.000 0.432 585 H N 4.326 123.438 119.070 0.070 0.000 2.723 585 H HA 0.162 4.716 4.556 -0.002 0.000 0.294 585 H C -0.159 175.203 175.328 0.056 0.000 1.079 585 H CA -0.071 56.007 56.048 0.051 0.000 1.411 585 H CB 0.659 30.436 29.762 0.026 0.000 1.439 585 H HN 0.699 nan 8.280 nan 0.000 0.474 586 E N 4.022 123.991 120.200 -0.384 0.000 2.252 586 E HA -0.224 4.125 4.350 -0.002 0.000 0.218 586 E C 0.242 176.801 176.600 -0.069 0.000 1.253 586 E CA 0.991 57.238 56.400 -0.255 0.000 0.705 586 E CB -1.185 28.290 29.700 -0.374 0.000 1.172 586 E HN 0.908 nan 8.360 nan 0.000 0.369 587 D N -2.196 118.212 120.400 0.014 0.000 2.902 587 D HA -0.294 4.345 4.640 -0.002 0.000 0.189 587 D C 1.186 177.509 176.300 0.039 0.000 1.160 587 D CA 1.956 55.992 54.000 0.060 0.000 0.965 587 D CB -0.841 40.010 40.800 0.085 0.000 0.993 587 D HN 0.509 nan 8.370 nan 0.000 0.396 588 L N -0.681 120.555 121.223 0.022 0.000 2.316 588 L HA 0.078 4.417 4.340 -0.002 0.000 0.207 588 L C 0.881 177.766 176.870 0.025 0.000 1.070 588 L CA 0.936 55.788 54.840 0.020 0.000 0.820 588 L CB 0.131 42.201 42.059 0.018 0.000 0.992 588 L HN -0.113 nan 8.230 nan 0.000 0.466 589 T N 0.254 114.845 114.554 0.061 0.000 2.823 589 T HA 0.502 4.851 4.350 -0.002 0.000 0.279 589 T C -0.347 174.405 174.700 0.087 0.000 0.998 589 T CA -0.343 61.806 62.100 0.081 0.000 0.994 589 T CB 2.842 71.783 68.868 0.121 0.000 0.960 589 T HN -0.282 nan 8.240 nan 0.000 0.448 590 V N 4.008 123.954 119.914 0.054 0.000 2.472 590 V HA 0.496 4.615 4.120 -0.002 0.000 0.290 590 V C -0.413 175.721 176.094 0.065 0.000 1.037 590 V CA -0.689 61.639 62.300 0.047 0.000 0.908 590 V CB 1.447 33.273 31.823 0.006 0.000 0.985 590 V HN 0.717 nan 8.190 nan 0.000 0.454 591 K N 5.871 126.328 120.400 0.095 0.000 2.545 591 K HA 0.540 4.859 4.320 -0.002 0.000 0.252 591 K C -0.942 175.753 176.600 0.159 0.000 0.948 591 K CA -0.457 55.901 56.287 0.119 0.000 0.827 591 K CB 2.408 34.978 32.500 0.115 0.000 1.128 591 K HN 0.457 nan 8.250 nan 0.000 0.429 592 I N 1.448 122.094 120.570 0.127 0.000 2.638 592 I HA 0.286 4.455 4.170 -0.002 0.000 0.286 592 I C 0.969 177.273 176.117 0.312 0.000 1.088 592 I CA 0.274 61.643 61.300 0.115 0.000 1.397 592 I CB 1.070 39.094 38.000 0.040 0.000 1.414 592 I HN 0.733 nan 8.210 nan 0.000 0.566 593 G N 2.405 111.391 108.800 0.311 0.000 2.788 593 G HA2 0.400 4.359 3.960 -0.002 0.000 0.293 593 G HA3 0.400 4.359 3.960 -0.002 0.000 0.293 593 G C -1.321 173.754 174.900 0.292 0.000 1.392 593 G CA -0.363 45.011 45.100 0.458 0.000 0.810 593 G HN 0.576 nan 8.290 nan 0.000 0.508 594 D N -1.614 118.960 120.400 0.291 0.000 4.353 594 D HA -0.163 4.476 4.640 -0.002 0.000 0.242 594 D C -0.536 175.648 176.300 -0.194 0.000 1.063 594 D CA 0.468 54.523 54.000 0.092 0.000 1.224 594 D CB -0.782 40.058 40.800 0.067 0.000 0.831 594 D HN 0.272 nan 8.370 nan 0.000 0.405 595 F N 0.817 120.662 119.950 -0.175 0.000 2.735 595 F HA 0.330 4.856 4.527 -0.002 0.000 0.304 595 F C 2.127 177.803 175.800 -0.207 0.000 1.119 595 F CA 0.151 57.978 58.000 -0.288 0.000 1.280 595 F CB 0.712 39.570 39.000 -0.237 0.000 0.994 595 F HN 0.402 nan 8.300 nan 0.000 0.520 596 G N 0.670 109.446 108.800 -0.040 0.000 2.505 596 G HA2 -0.259 3.700 3.960 -0.002 0.000 0.220 596 G HA3 -0.259 3.700 3.960 -0.002 0.000 0.220 596 G C 1.519 176.393 174.900 -0.044 0.000 1.145 596 G CA 1.113 46.208 45.100 -0.009 0.000 0.761 596 G HN 0.401 nan 8.290 nan 0.000 0.571 597 L N 0.533 121.678 121.223 -0.130 0.000 2.585 597 L HA 0.394 4.733 4.340 -0.002 0.000 0.226 597 L C 1.911 178.682 176.870 -0.165 0.000 1.113 597 L CA -0.214 54.545 54.840 -0.134 0.000 0.876 597 L CB -0.177 41.819 42.059 -0.104 0.000 1.072 597 L HN 0.260 nan 8.230 nan 0.000 0.468 598 A N 0.001 122.708 122.820 -0.187 0.000 2.455 598 A HA 0.396 4.715 4.320 -0.002 0.000 0.244 598 A C 0.437 177.996 177.584 -0.041 0.000 1.099 598 A CA 0.949 52.923 52.037 -0.105 0.000 0.786 598 A CB 0.529 19.557 19.000 0.047 0.000 1.051 598 A HN 0.212 nan 8.150 nan 0.000 0.508 599 T N -1.919 112.636 114.554 0.002 0.000 2.676 599 T HA 0.476 4.825 4.350 -0.002 0.000 0.299 599 T C -1.111 173.601 174.700 0.021 0.000 1.657 599 T CA 0.302 62.395 62.100 -0.012 0.000 0.985 599 T CB -0.047 68.788 68.868 -0.056 0.000 1.926 599 T HN 1.173 nan 8.240 nan 0.000 0.456 615 G N 1.010 109.863 108.800 0.088 0.000 2.362 615 G HA2 0.022 3.981 3.960 -0.002 0.000 0.517 615 G HA3 0.022 3.981 3.960 -0.002 0.000 0.517 615 G C -0.901 174.068 174.900 0.115 0.000 1.256 615 G CA -0.270 44.889 45.100 0.098 0.000 1.027 615 G HN 0.545 nan 8.290 nan 0.000 0.491 616 S N 0.149 115.935 115.700 0.144 0.000 2.420 616 S HA 0.444 4.913 4.470 -0.002 0.000 0.313 616 S C 1.585 176.392 174.600 0.344 0.000 1.079 616 S CA -0.391 57.943 58.200 0.223 0.000 1.104 616 S CB 1.254 64.579 63.200 0.209 0.000 0.969 616 S HN 0.625 nan 8.310 nan 0.000 0.471 617 I N 3.778 124.500 120.570 0.253 0.000 2.118 617 I HA -0.206 3.963 4.170 -0.002 0.000 0.241 617 I C 1.842 178.074 176.117 0.190 0.000 1.070 617 I CA 1.684 63.098 61.300 0.191 0.000 1.327 617 I CB -0.338 37.732 38.000 0.117 0.000 1.034 617 I HN 0.661 nan 8.210 nan 0.000 0.405 618 L N -1.247 120.040 121.223 0.106 0.000 2.633 618 L HA -0.169 4.170 4.340 -0.002 0.000 0.235 618 L C 1.535 178.284 176.870 -0.201 0.000 1.163 618 L CA 0.540 55.304 54.840 -0.126 0.000 0.859 618 L CB -0.569 41.188 42.059 -0.505 0.000 0.973 618 L HN 0.438 nan 8.230 nan 0.000 0.451 619 W N -1.478 119.926 121.300 0.173 0.000 2.975 619 W HA 0.276 4.936 4.660 -0.001 0.000 0.316 619 W C 0.672 177.372 176.519 0.303 0.000 1.131 619 W CA -0.643 56.828 57.345 0.211 0.000 1.624 619 W CB 0.156 29.691 29.460 0.126 0.000 1.038 619 W HN 0.069 nan 8.180 nan 0.000 0.571 620 M N 1.485 121.302 119.600 0.361 0.000 2.327 620 M HA 0.121 4.600 4.480 -0.002 0.000 0.353 620 M C 0.759 176.979 176.300 -0.133 0.000 1.539 620 M CA 0.310 55.691 55.300 0.134 0.000 1.039 620 M CB 0.454 33.092 32.600 0.063 0.000 1.967 620 M HN -0.212 nan 8.290 nan 0.000 0.459 621 A N 7.212 129.800 122.820 -0.387 0.000 2.386 621 A HA 0.323 4.642 4.320 -0.002 0.000 0.248 621 A C -1.348 175.880 177.584 -0.593 0.000 1.082 621 A CA -1.318 50.102 52.037 -1.027 0.000 0.789 621 A CB -0.272 18.383 19.000 -0.575 0.000 1.025 621 A HN 0.661 nan 8.150 nan 0.000 0.490 622 P HA -0.249 nan 4.420 nan 0.000 0.216 622 P C 1.070 178.201 177.300 -0.281 0.000 1.153 622 P CA 1.822 64.707 63.100 -0.359 0.000 0.858 622 P CB 0.005 31.514 31.700 -0.318 0.000 0.789 623 E N 0.379 120.417 120.200 -0.269 0.000 2.274 623 E HA -0.064 4.285 4.350 -0.002 0.000 0.194 623 E C 1.815 178.277 176.600 -0.228 0.000 0.996 623 E CA 0.911 57.181 56.400 -0.215 0.000 0.840 623 E CB -1.183 28.408 29.700 -0.183 0.000 0.772 623 E HN 0.116 nan 8.360 nan 0.000 0.491 624 V N 1.956 121.698 119.914 -0.287 0.000 2.379 624 V HA -0.199 3.920 4.120 -0.002 0.000 0.245 624 V C 2.667 178.656 176.094 -0.176 0.000 1.044 624 V CA 1.176 63.289 62.300 -0.311 0.000 1.036 624 V CB -0.441 31.143 31.823 -0.398 0.000 0.664 624 V HN 0.207 nan 8.190 nan 0.000 0.453 625 I N 0.229 120.698 120.570 -0.168 0.000 2.127 625 I HA -0.242 3.927 4.170 -0.002 0.000 0.241 625 I C 2.616 178.667 176.117 -0.110 0.000 1.075 625 I CA 1.790 63.017 61.300 -0.123 0.000 1.334 625 I CB -0.914 36.991 38.000 -0.159 0.000 1.040 625 I HN 0.283 nan 8.210 nan 0.000 0.405 626 R N 0.010 120.425 120.500 -0.141 0.000 2.341 626 R HA -0.094 4.245 4.340 -0.002 0.000 0.213 626 R C 0.848 177.101 176.300 -0.078 0.000 1.082 626 R CA 0.094 56.122 56.100 -0.121 0.000 1.017 626 R CB -0.104 30.110 30.300 -0.144 0.000 0.860 626 R HN 0.258 nan 8.270 nan 0.000 0.473 627 M N 1.200 120.756 119.600 -0.074 0.000 2.421 627 M HA -0.256 4.223 4.480 -0.002 0.000 0.192 627 M C -0.010 176.265 176.300 -0.041 0.000 0.463 627 M CA 0.965 56.238 55.300 -0.046 0.000 0.442 627 M CB -1.633 30.960 32.600 -0.012 0.000 1.533 627 M HN 0.311 nan 8.290 nan 0.000 0.830 628 Q N 2.303 122.066 119.800 -0.061 0.000 2.362 628 Q HA 0.129 4.468 4.340 -0.002 0.000 0.305 628 Q C -0.095 175.883 176.000 -0.037 0.000 1.120 628 Q CA 1.261 57.034 55.803 -0.051 0.000 1.011 628 Q CB -0.196 28.502 28.738 -0.067 0.000 1.048 628 Q HN 0.695 nan 8.270 nan 0.000 0.386 629 D N 2.122 122.509 120.400 -0.021 0.000 10.885 629 D HA -0.234 4.405 4.640 -0.002 0.000 0.346 629 D C -0.249 176.056 176.300 0.008 0.000 3.112 629 D CA 1.138 55.133 54.000 -0.008 0.000 2.676 629 D CB 0.123 40.916 40.800 -0.012 0.000 1.170 629 D HN 0.717 nan 8.370 nan 0.000 0.932 630 K N 0.633 121.043 120.400 0.016 0.000 2.163 630 K HA -0.282 4.037 4.320 -0.002 0.000 0.210 630 K C 0.747 177.383 176.600 0.060 0.000 1.048 630 K CA 2.000 58.306 56.287 0.032 0.000 0.928 630 K CB -0.378 32.134 32.500 0.020 0.000 0.716 630 K HN 0.560 nan 8.250 nan 0.000 0.459 631 N N -0.586 118.147 118.700 0.054 0.000 2.617 631 N HA 0.121 4.860 4.740 -0.002 0.000 0.263 631 N C -2.560 172.995 175.510 0.074 0.000 1.074 631 N CA -1.910 51.199 53.050 0.100 0.000 0.841 631 N CB 1.526 40.053 38.487 0.067 0.000 1.221 631 N HN -0.187 nan 8.380 nan 0.000 0.529 632 P HA 0.218 nan 4.420 nan 0.000 0.280 632 P C -0.692 176.532 177.300 -0.128 0.000 1.431 632 P CA -0.067 63.001 63.100 -0.054 0.000 1.058 632 P CB -0.006 31.618 31.700 -0.127 0.000 1.521 633 Y N 1.371 121.642 120.300 -0.049 0.000 2.300 633 Y HA 0.458 5.007 4.550 -0.002 0.000 0.328 633 Y C 1.421 177.260 175.900 -0.102 0.000 1.270 633 Y CA 0.757 58.829 58.100 -0.046 0.000 1.352 633 Y CB 1.026 39.470 38.460 -0.027 0.000 1.286 633 Y HN -0.003 nan 8.280 nan 0.000 0.536 634 S N 0.409 116.132 115.700 0.038 0.000 2.622 634 S HA 0.257 4.726 4.470 -0.002 0.000 0.275 634 S C -0.167 174.375 174.600 -0.097 0.000 1.112 634 S CA -1.027 57.079 58.200 -0.157 0.000 0.837 634 S CB -0.328 62.805 63.200 -0.113 0.000 1.082 634 S HN 0.529 nan 8.310 nan 0.000 0.456 635 F N 1.013 120.889 119.950 -0.123 0.000 2.154 635 F HA -0.183 4.343 4.527 -0.001 0.000 0.301 635 F C 2.823 178.626 175.800 0.004 0.000 1.087 635 F CA 1.548 59.379 58.000 -0.282 0.000 1.274 635 F CB -0.367 38.356 39.000 -0.462 0.000 1.009 635 F HN 0.587 nan 8.300 nan 0.000 0.485 636 Q N 0.633 120.525 119.800 0.154 0.000 2.112 636 Q HA -0.207 4.132 4.340 -0.002 0.000 0.206 636 Q C 2.491 178.584 176.000 0.155 0.000 0.987 636 Q CA 2.391 58.269 55.803 0.124 0.000 0.858 636 Q CB -0.462 28.308 28.738 0.054 0.000 0.905 636 Q HN 0.472 nan 8.270 nan 0.000 0.420 637 S N 0.012 115.787 115.700 0.125 0.000 2.368 637 S HA -0.170 4.299 4.470 -0.002 0.000 0.224 637 S C 1.476 176.248 174.600 0.287 0.000 1.029 637 S CA 1.348 59.636 58.200 0.147 0.000 0.988 637 S CB -0.445 62.758 63.200 0.004 0.000 0.838 637 S HN 0.244 nan 8.310 nan 0.000 0.462 638 D N 1.167 121.778 120.400 0.351 0.000 2.228 638 D HA -0.037 4.602 4.640 -0.002 0.000 0.203 638 D C 1.859 178.454 176.300 0.491 0.000 0.988 638 D CA 0.740 55.015 54.000 0.459 0.000 0.864 638 D CB -0.360 40.836 40.800 0.660 0.000 0.928 638 D HN 0.351 nan 8.370 nan 0.000 0.469 639 V N -0.142 120.012 119.914 0.400 0.000 2.488 639 V HA -0.204 3.915 4.120 -0.002 0.000 0.246 639 V C 1.962 178.223 176.094 0.278 0.000 1.046 639 V CA 1.026 63.479 62.300 0.254 0.000 1.053 639 V CB -0.544 31.286 31.823 0.012 0.000 0.679 639 V HN 0.233 nan 8.190 nan 0.000 0.458 640 Y N 1.657 122.052 120.300 0.159 0.000 2.165 640 Y HA -0.277 4.272 4.550 -0.002 0.000 0.286 640 Y C 2.378 178.387 175.900 0.181 0.000 1.155 640 Y CA 1.853 60.028 58.100 0.126 0.000 1.164 640 Y CB -0.413 38.092 38.460 0.076 0.000 0.978 640 Y HN 0.167 nan 8.280 nan 0.000 0.513 641 A N -0.038 123.023 122.820 0.402 0.000 1.933 641 A HA -0.228 4.091 4.320 -0.002 0.000 0.218 641 A C 2.153 179.922 177.584 0.308 0.000 1.175 641 A CA 1.547 53.817 52.037 0.389 0.000 0.628 641 A CB -1.565 17.669 19.000 0.390 0.000 0.814 641 A HN 0.684 nan 8.150 nan 0.000 0.444 642 F N 1.354 121.413 119.950 0.181 0.000 2.126 642 F HA -0.069 4.457 4.527 -0.002 0.000 0.299 642 F C 2.242 178.092 175.800 0.083 0.000 1.096 642 F CA 1.467 59.569 58.000 0.171 0.000 1.255 642 F CB -0.738 38.458 39.000 0.326 0.000 0.997 642 F HN 0.191 nan 8.300 nan 0.000 0.479 643 G N 1.126 109.879 108.800 -0.078 0.000 2.440 643 G HA2 -0.245 3.714 3.960 -0.002 0.000 0.218 643 G HA3 -0.245 3.714 3.960 -0.002 0.000 0.218 643 G C 1.609 176.358 174.900 -0.253 0.000 1.154 643 G CA 1.085 46.043 45.100 -0.238 0.000 0.767 643 G HN 0.371 nan 8.290 nan 0.000 0.552 644 I N 0.929 121.357 120.570 -0.237 0.000 2.454 644 I HA -0.078 4.091 4.170 -0.002 0.000 0.254 644 I C 2.826 178.973 176.117 0.049 0.000 1.156 644 I CA 0.523 61.723 61.300 -0.168 0.000 1.433 644 I CB -1.068 36.775 38.000 -0.262 0.000 1.082 644 I HN 0.039 nan 8.210 nan 0.000 0.432 645 V N 0.808 120.762 119.914 0.067 0.000 2.453 645 V HA -0.190 3.929 4.120 -0.002 0.000 0.247 645 V C 2.576 178.573 176.094 -0.162 0.000 1.048 645 V CA 1.078 63.396 62.300 0.030 0.000 1.049 645 V CB -0.262 31.530 31.823 -0.052 0.000 0.672 645 V HN 0.307 nan 8.190 nan 0.000 0.457 646 L N -1.110 119.907 121.223 -0.344 0.000 2.017 646 L HA -0.237 4.102 4.340 -0.002 0.000 0.208 646 L C 2.493 179.279 176.870 -0.140 0.000 1.073 646 L CA 2.331 56.997 54.840 -0.290 0.000 0.745 646 L CB -0.841 41.027 42.059 -0.318 0.000 0.894 646 L HN 0.413 nan 8.230 nan 0.000 0.432 647 Y N 1.350 121.527 120.300 -0.204 0.000 2.207 647 Y HA -0.281 4.268 4.550 -0.002 0.000 0.287 647 Y C 2.470 178.295 175.900 -0.125 0.000 1.156 647 Y CA 1.896 59.892 58.100 -0.174 0.000 1.182 647 Y CB -0.079 38.242 38.460 -0.231 0.000 0.979 647 Y HN 0.258 nan 8.280 nan 0.000 0.521 648 E N 0.026 120.247 120.200 0.035 0.000 2.072 648 E HA -0.175 4.174 4.350 -0.002 0.000 0.191 648 E C 2.203 178.747 176.600 -0.094 0.000 0.985 648 E CA 1.443 57.861 56.400 0.029 0.000 0.801 648 E CB -0.311 29.510 29.700 0.202 0.000 0.750 648 E HN 0.472 nan 8.360 nan 0.000 0.452 649 L N 0.288 121.442 121.223 -0.114 0.000 1.976 649 L HA -0.178 4.161 4.340 -0.002 0.000 0.209 649 L C 2.386 179.164 176.870 -0.152 0.000 1.071 649 L CA 0.773 55.527 54.840 -0.143 0.000 0.746 649 L CB -0.366 41.595 42.059 -0.163 0.000 0.890 649 L HN 0.196 nan 8.230 nan 0.000 0.432 650 M N -0.419 119.072 119.600 -0.181 0.000 2.539 650 M HA -0.097 4.382 4.480 -0.002 0.000 0.261 650 M C 1.664 177.818 176.300 -0.243 0.000 1.069 650 M CA 1.490 56.674 55.300 -0.192 0.000 1.081 650 M CB -1.482 31.004 32.600 -0.189 0.000 1.412 650 M HN 0.472 nan 8.290 nan 0.000 0.482 651 T N -5.044 109.328 114.554 -0.303 0.000 3.332 651 T HA 0.438 4.787 4.350 -0.002 0.000 0.304 651 T C 1.219 175.812 174.700 -0.178 0.000 0.971 651 T CA 0.305 62.221 62.100 -0.305 0.000 0.954 651 T CB -0.309 68.216 68.868 -0.572 0.000 1.175 651 T HN 0.470 nan 8.240 nan 0.000 0.519 652 G N 1.361 110.087 108.800 -0.122 0.000 2.320 652 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.291 652 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.291 652 G C -0.153 174.741 174.900 -0.010 0.000 0.994 652 G CA 1.005 46.056 45.100 -0.081 0.000 0.760 652 G HN 0.743 nan 8.290 nan 0.000 0.514 653 Q N -1.495 118.329 119.800 0.040 0.000 2.421 653 Q HA 0.583 4.922 4.340 -0.002 0.000 0.280 653 Q C 0.112 176.242 176.000 0.217 0.000 1.085 653 Q CA -1.066 54.833 55.803 0.160 0.000 0.807 653 Q CB 1.821 30.578 28.738 0.031 0.000 1.405 653 Q HN 0.192 nan 8.270 nan 0.000 0.419 654 L N 3.907 125.130 121.223 0.000 0.000 2.453 654 L HA 0.229 4.568 4.340 -0.002 0.000 0.272 654 L C -1.834 174.972 176.870 -0.108 0.000 1.182 654 L CA -1.300 53.431 54.840 -0.182 0.000 0.858 654 L CB 0.248 42.104 42.059 -0.338 0.000 1.120 654 L HN 0.379 nan 8.230 nan 0.000 0.474 655 P HA -0.011 nan 4.420 nan 0.000 0.273 655 P C -0.846 176.134 177.300 -0.533 0.000 1.250 655 P CA -0.110 62.538 63.100 -0.752 0.000 0.793 655 P CB 0.271 31.037 31.700 -1.557 0.000 1.011 656 Y N -1.927 118.280 120.300 -0.155 0.000 3.491 656 Y HA -0.244 4.305 4.550 -0.002 0.000 0.215 656 Y C 1.908 177.775 175.900 -0.055 0.000 1.219 656 Y CA 0.693 58.736 58.100 -0.096 0.000 1.485 656 Y CB -3.415 34.980 38.460 -0.108 0.000 1.450 656 Y HN 0.450 nan 8.280 nan 0.000 0.603 657 S N 0.864 116.595 115.700 0.053 0.000 2.400 657 S HA -0.238 4.231 4.470 -0.002 0.000 0.232 657 S C 1.555 176.181 174.600 0.043 0.000 1.025 657 S CA 1.477 59.697 58.200 0.033 0.000 0.993 657 S CB -0.306 62.907 63.200 0.021 0.000 0.808 657 S HN 0.682 nan 8.310 nan 0.000 0.478 658 N N 1.286 120.018 118.700 0.054 0.000 2.362 658 N HA 0.220 4.959 4.740 -0.002 0.000 0.204 658 N C -0.220 175.313 175.510 0.038 0.000 1.166 658 N CA -0.135 52.940 53.050 0.041 0.000 0.831 658 N CB -0.541 37.969 38.487 0.039 0.000 1.008 658 N HN 0.549 nan 8.380 nan 0.000 0.472 659 I N 0.790 121.388 120.570 0.047 0.000 2.447 659 I HA 0.210 4.379 4.170 -0.002 0.000 0.287 659 I C -0.287 175.849 176.117 0.031 0.000 1.023 659 I CA -0.916 60.403 61.300 0.033 0.000 1.083 659 I CB 1.777 39.792 38.000 0.025 0.000 1.245 659 I HN -0.007 nan 8.210 nan 0.000 0.434 660 N N 3.472 122.185 118.700 0.022 0.000 2.273 660 N HA 0.031 4.770 4.740 -0.002 0.000 0.231 660 N C -0.089 175.432 175.510 0.018 0.000 1.134 660 N CA -0.265 52.798 53.050 0.022 0.000 0.856 660 N CB 0.204 38.702 38.487 0.019 0.000 1.068 660 N HN 0.454 nan 8.380 nan 0.000 0.510 661 N N 1.233 119.941 118.700 0.014 0.000 2.746 661 N HA 0.226 4.965 4.740 -0.002 0.000 0.250 661 N C 0.331 175.849 175.510 0.012 0.000 1.146 661 N CA -0.221 52.836 53.050 0.011 0.000 0.828 661 N CB 0.591 39.080 38.487 0.003 0.000 1.158 661 N HN 0.093 nan 8.380 nan 0.000 0.519 662 R N 1.509 122.021 120.500 0.019 0.000 2.248 662 R HA -0.286 4.053 4.340 -0.002 0.000 0.236 662 R C 0.781 177.094 176.300 0.023 0.000 1.111 662 R CA 2.814 58.928 56.100 0.024 0.000 0.894 662 R CB -0.361 29.959 30.300 0.033 0.000 0.905 662 R HN 0.557 nan 8.270 nan 0.000 0.426 663 D N -0.788 119.627 120.400 0.025 0.000 2.339 663 D HA -0.267 4.372 4.640 -0.002 0.000 0.189 663 D C 2.194 178.525 176.300 0.051 0.000 1.022 663 D CA 1.934 55.952 54.000 0.029 0.000 0.884 663 D CB -0.006 40.800 40.800 0.009 0.000 0.916 663 D HN 0.243 nan 8.370 nan 0.000 0.453 664 Q N -0.288 119.533 119.800 0.035 0.000 2.016 664 Q HA -0.092 4.247 4.340 -0.002 0.000 0.200 664 Q C 2.603 178.641 176.000 0.064 0.000 0.978 664 Q CA 0.795 56.635 55.803 0.061 0.000 0.833 664 Q CB -0.414 28.339 28.738 0.024 0.000 0.895 664 Q HN 0.487 nan 8.270 nan 0.000 0.427 665 I N 0.808 121.367 120.570 -0.018 0.000 2.113 665 I HA -0.349 3.820 4.170 -0.002 0.000 0.242 665 I C 2.346 178.402 176.117 -0.102 0.000 1.064 665 I CA 1.162 62.387 61.300 -0.124 0.000 1.320 665 I CB -0.412 37.515 38.000 -0.121 0.000 1.028 665 I HN 0.196 nan 8.210 nan 0.000 0.406 666 I N 0.107 120.667 120.570 -0.017 0.000 2.069 666 I HA -0.379 3.790 4.170 -0.002 0.000 0.237 666 I C 2.609 178.721 176.117 -0.009 0.000 1.053 666 I CA 1.933 63.229 61.300 -0.006 0.000 1.311 666 I CB -0.715 37.309 38.000 0.040 0.000 1.030 666 I HN 0.188 nan 8.210 nan 0.000 0.398 667 F N 1.604 121.508 119.950 -0.078 0.000 2.043 667 F HA -0.280 4.246 4.527 -0.002 0.000 0.297 667 F C 2.657 178.398 175.800 -0.099 0.000 1.121 667 F CA 1.916 59.873 58.000 -0.071 0.000 1.199 667 F CB -0.348 38.634 39.000 -0.030 0.000 0.968 667 F HN -0.074 nan 8.300 nan 0.000 0.478 668 M N -0.748 118.830 119.600 -0.037 0.000 2.213 668 M HA -0.174 4.305 4.480 -0.002 0.000 0.263 668 M C 1.980 178.102 176.300 -0.297 0.000 1.062 668 M CA 1.181 56.407 55.300 -0.123 0.000 1.105 668 M CB -0.421 32.198 32.600 0.032 0.000 1.385 668 M HN 0.111 nan 8.290 nan 0.000 0.417 669 V N -0.422 119.310 119.914 -0.304 0.000 2.407 669 V HA -0.083 4.036 4.120 -0.002 0.000 0.245 669 V C 2.484 178.389 176.094 -0.315 0.000 1.041 669 V CA 1.973 64.095 62.300 -0.297 0.000 1.040 669 V CB -1.083 30.575 31.823 -0.275 0.000 0.671 669 V HN 0.568 nan 8.190 nan 0.000 0.455 670 G N -0.706 107.886 108.800 -0.346 0.000 2.484 670 G HA2 -0.192 3.767 3.960 -0.002 0.000 0.218 670 G HA3 -0.192 3.767 3.960 -0.002 0.000 0.218 670 G C 1.709 176.348 174.900 -0.436 0.000 1.130 670 G CA 0.257 45.151 45.100 -0.343 0.000 0.784 670 G HN 0.386 nan 8.290 nan 0.000 0.543 671 R N -0.912 119.202 120.500 -0.643 0.000 2.280 671 R HA 0.286 4.625 4.340 -0.002 0.000 0.195 671 R C 1.876 177.680 176.300 -0.827 0.000 0.935 671 R CA 0.791 56.383 56.100 -0.847 0.000 1.033 671 R CB 0.259 29.785 30.300 -1.290 0.000 0.964 671 R HN 0.352 nan 8.270 nan 0.000 0.489 672 G N -0.742 107.717 108.800 -0.569 0.000 2.213 672 G HA2 -0.320 3.639 3.960 -0.002 0.000 0.226 672 G HA3 -0.320 3.639 3.960 -0.002 0.000 0.226 672 G C 0.683 175.488 174.900 -0.158 0.000 0.992 672 G CA 0.183 45.088 45.100 -0.325 0.000 0.632 672 G HN 0.443 nan 8.290 nan 0.000 0.511 673 Y N -0.591 119.625 120.300 -0.139 0.000 2.421 673 Y HA 0.362 4.911 4.550 -0.002 0.000 0.292 673 Y C 1.389 177.238 175.900 -0.085 0.000 1.136 673 Y CA 0.679 58.722 58.100 -0.094 0.000 1.255 673 Y CB 0.221 38.629 38.460 -0.087 0.000 0.991 673 Y HN 0.352 nan 8.280 nan 0.000 0.552 674 L N 0.073 121.299 121.223 0.005 0.000 2.408 674 L HA 0.578 4.917 4.340 -0.002 0.000 0.268 674 L C -0.608 176.234 176.870 -0.046 0.000 0.986 674 L CA -0.592 54.214 54.840 -0.057 0.000 0.820 674 L CB 2.049 43.992 42.059 -0.193 0.000 1.303 674 L HN -0.065 nan 8.230 nan 0.000 0.411 675 S N 3.149 118.904 115.700 0.091 0.000 2.552 675 S HA 0.738 5.207 4.470 -0.002 0.000 0.272 675 S C -3.126 171.618 174.600 0.240 0.000 1.150 675 S CA -1.127 57.199 58.200 0.210 0.000 0.849 675 S CB 1.335 64.597 63.200 0.103 0.000 1.113 675 S HN 0.574 nan 8.310 nan 0.000 0.458 676 P HA 0.130 nan 4.420 nan 0.000 0.262 676 P C -0.812 176.430 177.300 -0.098 0.000 1.182 676 P CA 0.268 63.150 63.100 -0.363 0.000 0.761 676 P CB 0.149 31.368 31.700 -0.801 0.000 0.795 677 D N 3.540 123.934 120.400 -0.009 0.000 2.398 677 D HA 0.008 4.647 4.640 -0.002 0.000 0.250 677 D C 1.215 177.646 176.300 0.219 0.000 1.287 677 D CA 0.021 54.084 54.000 0.106 0.000 0.992 677 D CB -0.052 40.813 40.800 0.108 0.000 1.071 677 D HN 0.285 nan 8.370 nan 0.000 0.514 678 L N 2.502 123.822 121.223 0.162 0.000 2.642 678 L HA -0.132 4.207 4.340 -0.002 0.000 0.236 678 L C 1.966 178.878 176.870 0.071 0.000 1.169 678 L CA 0.671 55.606 54.840 0.159 0.000 0.851 678 L CB -0.393 41.719 42.059 0.090 0.000 0.968 678 L HN 0.339 nan 8.230 nan 0.000 0.453 679 S N -1.781 113.955 115.700 0.059 0.000 2.575 679 S HA 0.001 4.470 4.470 -0.002 0.000 0.215 679 S C 1.291 175.891 174.600 0.000 0.000 0.966 679 S CA -0.193 58.020 58.200 0.021 0.000 0.911 679 S CB -0.033 63.180 63.200 0.022 0.000 0.780 679 S HN 0.332 nan 8.310 nan 0.000 0.514 680 K N 1.927 122.324 120.400 -0.005 0.000 2.469 680 K HA 0.184 4.503 4.320 -0.002 0.000 0.201 680 K C 0.165 176.683 176.600 -0.137 0.000 1.028 680 K CA -0.046 56.208 56.287 -0.056 0.000 1.170 680 K CB 0.539 33.018 32.500 -0.034 0.000 0.874 680 K HN 0.513 nan 8.250 nan 0.000 0.507 681 V N -0.815 119.024 119.914 -0.125 0.000 2.385 681 V HA 0.295 4.414 4.120 -0.002 0.000 0.269 681 V C 0.125 176.158 176.094 -0.101 0.000 1.043 681 V CA -1.120 61.088 62.300 -0.154 0.000 0.906 681 V CB 0.666 32.403 31.823 -0.143 0.000 0.995 681 V HN 0.185 nan 8.190 nan 0.000 0.467 682 R N 3.937 124.375 120.500 -0.104 0.000 2.478 682 R HA -0.097 4.242 4.340 -0.002 0.000 0.277 682 R C 1.751 178.019 176.300 -0.053 0.000 0.913 682 R CA 0.825 56.883 56.100 -0.070 0.000 1.125 682 R CB 0.469 30.730 30.300 -0.065 0.000 0.863 682 R HN 1.129 nan 8.270 nan 0.000 0.426 683 S N 2.638 118.315 115.700 -0.039 0.000 2.356 683 S HA -0.217 4.252 4.470 -0.002 0.000 0.223 683 S C 1.405 175.990 174.600 -0.025 0.000 1.032 683 S CA 1.292 59.475 58.200 -0.029 0.000 1.005 683 S CB -0.389 62.798 63.200 -0.022 0.000 0.867 683 S HN 0.826 nan 8.310 nan 0.000 0.449 684 N N 1.565 120.251 118.700 -0.023 0.000 2.476 684 N HA -0.148 4.591 4.740 -0.002 0.000 0.196 684 N C 0.604 176.101 175.510 -0.023 0.000 1.024 684 N CA 0.923 53.961 53.050 -0.020 0.000 0.909 684 N CB -1.825 36.652 38.487 -0.017 0.000 0.947 684 N HN 0.583 nan 8.380 nan 0.000 0.450 685 C N 2.819 122.101 119.300 -0.030 0.000 2.482 685 C HA 0.322 4.781 4.460 -0.002 0.000 0.378 685 C C -1.857 173.118 174.990 -0.026 0.000 1.284 685 C CA -2.049 56.948 59.018 -0.034 0.000 1.826 685 C CB -0.438 27.271 27.740 -0.050 0.000 2.473 685 C HN 0.361 nan 8.230 nan 0.000 0.562 686 P HA 0.087 nan 4.420 nan 0.000 0.269 686 P C 0.071 177.362 177.300 -0.014 0.000 1.211 686 P CA 0.305 63.397 63.100 -0.013 0.000 0.781 686 P CB 0.564 32.259 31.700 -0.009 0.000 0.877 687 K N 0.839 121.233 120.400 -0.009 0.000 2.305 687 K HA 0.050 4.369 4.320 -0.002 0.000 0.199 687 K C 1.983 178.580 176.600 -0.004 0.000 1.047 687 K CA 1.026 57.309 56.287 -0.008 0.000 0.976 687 K CB -0.218 32.279 32.500 -0.005 0.000 0.765 687 K HN 0.424 nan 8.250 nan 0.000 0.474 688 A N 1.245 124.065 122.820 -0.001 0.000 1.930 688 A HA -0.159 4.160 4.320 -0.002 0.000 0.217 688 A C 2.107 179.694 177.584 0.006 0.000 1.175 688 A CA 1.241 53.280 52.037 0.004 0.000 0.627 688 A CB -0.317 18.687 19.000 0.007 0.000 0.815 688 A HN 0.220 nan 8.150 nan 0.000 0.443 689 M N 0.057 119.658 119.600 0.002 0.000 2.159 689 M HA -0.082 4.397 4.480 -0.002 0.000 0.263 689 M C 1.862 178.155 176.300 -0.011 0.000 1.063 689 M CA 2.139 57.439 55.300 -0.001 0.000 1.110 689 M CB -0.421 32.172 32.600 -0.012 0.000 1.374 689 M HN 0.387 nan 8.290 nan 0.000 0.411 690 K N -0.358 120.033 120.400 -0.014 0.000 1.991 690 K HA -0.195 4.124 4.320 -0.002 0.000 0.212 690 K C 2.138 178.736 176.600 -0.003 0.000 1.049 690 K CA 2.030 58.309 56.287 -0.013 0.000 0.932 690 K CB -0.186 32.306 32.500 -0.013 0.000 0.717 690 K HN 0.337 nan 8.250 nan 0.000 0.441 691 R N 0.249 120.750 120.500 0.001 0.000 2.083 691 R HA -0.182 4.157 4.340 -0.002 0.000 0.237 691 R C 2.433 178.738 176.300 0.008 0.000 1.137 691 R CA 1.617 57.721 56.100 0.005 0.000 0.951 691 R CB -0.666 29.638 30.300 0.006 0.000 0.851 691 R HN 0.222 nan 8.270 nan 0.000 0.434 692 L N 1.042 122.272 121.223 0.011 0.000 1.978 692 L HA -0.267 4.072 4.340 -0.002 0.000 0.218 692 L C 2.233 179.111 176.870 0.014 0.000 1.075 692 L CA 1.925 56.777 54.840 0.020 0.000 0.767 692 L CB -0.383 41.699 42.059 0.038 0.000 0.890 692 L HN 0.218 nan 8.230 nan 0.000 0.434 693 M N -1.249 118.349 119.600 -0.003 0.000 2.106 693 M HA -0.267 4.212 4.480 -0.002 0.000 0.259 693 M C 2.291 178.581 176.300 -0.018 0.000 1.068 693 M CA 1.933 57.218 55.300 -0.024 0.000 1.100 693 M CB -0.776 31.808 32.600 -0.027 0.000 1.351 693 M HN 0.544 nan 8.290 nan 0.000 0.404 694 A N 0.230 123.049 122.820 -0.002 0.000 1.865 694 A HA -0.175 4.144 4.320 -0.002 0.000 0.217 694 A C 1.953 179.542 177.584 0.009 0.000 1.191 694 A CA 1.636 53.676 52.037 0.005 0.000 0.623 694 A CB -0.688 18.319 19.000 0.011 0.000 0.826 694 A HN 0.406 nan 8.150 nan 0.000 0.444 695 E N -0.637 119.569 120.200 0.010 0.000 2.267 695 E HA -0.156 4.193 4.350 -0.002 0.000 0.197 695 E C 2.021 178.630 176.600 0.016 0.000 0.998 695 E CA 0.948 57.356 56.400 0.013 0.000 0.830 695 E CB -0.628 29.077 29.700 0.009 0.000 0.751 695 E HN 0.641 nan 8.360 nan 0.000 0.491 696 C N -0.244 119.061 119.300 0.009 0.000 2.485 696 C HA 0.073 4.532 4.460 -0.002 0.000 0.278 696 C C 2.489 177.489 174.990 0.016 0.000 1.356 696 C CA 0.062 59.088 59.018 0.013 0.000 1.747 696 C CB -0.621 27.134 27.740 0.024 0.000 2.001 696 C HN 0.337 nan 8.230 nan 0.000 0.501 697 L N -0.005 121.208 121.223 -0.016 0.000 2.567 697 L HA 0.092 4.431 4.340 -0.002 0.000 0.225 697 L C 0.754 177.734 176.870 0.183 0.000 1.119 697 L CA 0.103 54.942 54.840 -0.002 0.000 0.871 697 L CB -0.363 41.627 42.059 -0.115 0.000 1.036 697 L HN 0.106 nan 8.230 nan 0.000 0.459 698 K N 1.615 122.078 120.400 0.105 0.000 2.477 698 K HA -0.141 4.178 4.320 -0.002 0.000 0.275 698 K C 1.111 177.768 176.600 0.094 0.000 1.054 698 K CA 0.457 56.792 56.287 0.081 0.000 1.135 698 K CB 0.355 32.883 32.500 0.047 0.000 0.854 698 K HN 0.047 nan 8.250 nan 0.000 0.484 699 K N 2.870 123.307 120.400 0.062 0.000 2.089 699 K HA -0.206 4.113 4.320 -0.002 0.000 0.210 699 K C -0.119 176.469 176.600 -0.021 0.000 1.048 699 K CA 1.581 57.873 56.287 0.008 0.000 0.926 699 K CB -0.084 32.399 32.500 -0.028 0.000 0.714 699 K HN 0.465 nan 8.250 nan 0.000 0.448 700 K N 2.212 122.606 120.400 -0.010 0.000 2.228 700 K HA 0.057 4.376 4.320 -0.002 0.000 0.284 700 K C 0.725 177.317 176.600 -0.013 0.000 1.088 700 K CA -0.206 56.068 56.287 -0.022 0.000 0.941 700 K CB 0.672 33.162 32.500 -0.016 0.000 1.158 700 K HN 0.111 nan 8.250 nan 0.000 0.438 701 R N 2.679 123.161 120.500 -0.030 0.000 2.313 701 R HA -0.330 4.008 4.340 -0.002 0.000 0.218 701 R C 0.472 176.772 176.300 0.000 0.000 1.104 701 R CA 2.835 58.923 56.100 -0.021 0.000 0.793 701 R CB -0.480 29.794 30.300 -0.043 0.000 0.964 701 R HN 0.665 nan 8.270 nan 0.000 0.377 702 D N 0.016 120.412 120.400 -0.007 0.000 2.357 702 D HA -0.120 4.519 4.640 -0.002 0.000 0.216 702 D C 1.522 177.826 176.300 0.007 0.000 0.973 702 D CA 1.149 55.150 54.000 0.001 0.000 0.912 702 D CB -0.099 40.698 40.800 -0.005 0.000 0.900 702 D HN 0.548 nan 8.370 nan 0.000 0.501 703 E N 0.080 120.286 120.200 0.009 0.000 2.358 703 E HA -0.003 4.346 4.350 -0.002 0.000 0.195 703 E C 0.309 176.918 176.600 0.014 0.000 1.010 703 E CA 0.168 56.574 56.400 0.011 0.000 0.856 703 E CB 0.278 29.985 29.700 0.011 0.000 0.795 703 E HN 0.312 nan 8.360 nan 0.000 0.504 704 R N 2.689 123.202 120.500 0.021 0.000 2.442 704 R HA 0.131 4.470 4.340 -0.002 0.000 0.291 704 R C -2.173 174.124 176.300 -0.005 0.000 1.069 704 R CA -1.365 54.746 56.100 0.018 0.000 1.022 704 R CB -0.133 30.193 30.300 0.043 0.000 0.976 704 R HN 0.012 nan 8.270 nan 0.000 0.443 705 P HA 0.071 nan 4.420 nan 0.000 0.274 705 P C -0.282 176.958 177.300 -0.100 0.000 1.231 705 P CA -0.169 62.901 63.100 -0.050 0.000 0.790 705 P CB 0.756 32.420 31.700 -0.060 0.000 0.951 706 L N 0.985 122.165 121.223 -0.071 0.000 2.479 706 L HA 0.218 4.557 4.340 -0.002 0.000 0.249 706 L C 2.039 178.812 176.870 -0.162 0.000 1.178 706 L CA -0.589 54.202 54.840 -0.081 0.000 0.811 706 L CB -0.243 41.820 42.059 0.006 0.000 1.187 706 L HN 0.241 nan 8.230 nan 0.000 0.480 707 F N 0.592 120.530 119.950 -0.020 0.000 2.134 707 F HA -0.082 4.444 4.527 -0.002 0.000 0.299 707 F C -0.470 175.272 175.800 -0.097 0.000 1.097 707 F CA 1.576 59.512 58.000 -0.106 0.000 1.264 707 F CB -1.607 37.290 39.000 -0.172 0.000 1.001 707 F HN 0.434 nan 8.300 nan 0.000 0.479 708 P HA -0.245 nan 4.420 nan 0.000 0.215 708 P C 1.623 178.938 177.300 0.025 0.000 1.157 708 P CA 1.782 64.911 63.100 0.048 0.000 0.874 708 P CB -0.163 31.551 31.700 0.024 0.000 0.790 709 Q N -0.842 118.958 119.800 -0.001 0.000 2.224 709 Q HA -0.112 4.227 4.340 -0.002 0.000 0.203 709 Q C 2.031 178.021 176.000 -0.017 0.000 0.970 709 Q CA 1.041 56.839 55.803 -0.010 0.000 0.865 709 Q CB -0.408 28.320 28.738 -0.017 0.000 0.922 709 Q HN 0.261 nan 8.270 nan 0.000 0.445 710 I N 0.122 120.661 120.570 -0.053 0.000 2.233 710 I HA -0.281 3.888 4.170 -0.002 0.000 0.243 710 I C 2.209 178.341 176.117 0.026 0.000 1.093 710 I CA 0.374 61.641 61.300 -0.054 0.000 1.380 710 I CB -0.258 37.596 38.000 -0.244 0.000 1.067 710 I HN 0.202 nan 8.210 nan 0.000 0.413 711 L N 1.229 122.484 121.223 0.053 0.000 1.978 711 L HA -0.282 4.057 4.340 -0.002 0.000 0.218 711 L C 2.651 179.547 176.870 0.042 0.000 1.075 711 L CA 2.327 57.201 54.840 0.057 0.000 0.767 711 L CB -1.037 41.053 42.059 0.052 0.000 0.890 711 L HN 0.278 nan 8.230 nan 0.000 0.434 712 A N -1.604 121.235 122.820 0.031 0.000 1.859 712 A HA -0.329 3.990 4.320 -0.002 0.000 0.218 712 A C 2.416 180.016 177.584 0.027 0.000 1.209 712 A CA 2.774 54.826 52.037 0.025 0.000 0.639 712 A CB -1.403 17.608 19.000 0.018 0.000 0.835 712 A HN 0.535 nan 8.150 nan 0.000 0.450 713 S N -0.421 115.295 115.700 0.026 0.000 2.380 713 S HA -0.185 4.284 4.470 -0.002 0.000 0.229 713 S C 1.815 176.438 174.600 0.039 0.000 1.043 713 S CA 1.707 59.924 58.200 0.029 0.000 1.038 713 S CB -0.611 62.606 63.200 0.030 0.000 0.872 713 S HN 0.503 nan 8.310 nan 0.000 0.456 714 I N 1.472 122.075 120.570 0.056 0.000 2.110 714 I HA -0.172 3.997 4.170 -0.002 0.000 0.236 714 I C 2.496 178.639 176.117 0.043 0.000 1.068 714 I CA 1.209 62.547 61.300 0.064 0.000 1.333 714 I CB -0.722 37.340 38.000 0.104 0.000 1.054 714 I HN 0.303 nan 8.210 nan 0.000 0.402 715 E N 1.056 121.280 120.200 0.040 0.000 2.164 715 E HA -0.326 4.023 4.350 -0.002 0.000 0.206 715 E C 2.133 178.746 176.600 0.022 0.000 1.032 715 E CA 1.836 58.253 56.400 0.028 0.000 0.832 715 E CB -0.595 29.120 29.700 0.026 0.000 0.742 715 E HN 0.477 nan 8.360 nan 0.000 0.460 716 L N 1.303 122.539 121.223 0.022 0.000 1.937 716 L HA -0.210 4.129 4.340 -0.002 0.000 0.213 716 L C 2.447 179.326 176.870 0.015 0.000 1.077 716 L CA 1.597 56.447 54.840 0.017 0.000 0.758 716 L CB -0.479 41.589 42.059 0.016 0.000 0.888 716 L HN 0.187 nan 8.230 nan 0.000 0.433 717 L N -0.264 120.969 121.223 0.016 0.000 2.447 717 L HA -0.017 4.322 4.340 -0.002 0.000 0.225 717 L C 2.287 179.163 176.870 0.011 0.000 1.148 717 L CA 1.683 56.531 54.840 0.013 0.000 0.808 717 L CB -2.143 39.924 42.059 0.014 0.000 0.928 717 L HN 0.261 nan 8.230 nan 0.000 0.448 718 A N 0.477 123.305 122.820 0.014 0.000 2.015 718 A HA -0.063 4.256 4.320 -0.002 0.000 0.219 718 A C 1.867 179.456 177.584 0.008 0.000 1.163 718 A CA 0.667 52.711 52.037 0.012 0.000 0.646 718 A CB -0.571 18.438 19.000 0.015 0.000 0.806 718 A HN 0.581 nan 8.150 nan 0.000 0.448 719 R N 0.763 121.268 120.500 0.008 0.000 4.860 719 R HA 0.340 4.679 4.340 -0.002 0.000 0.191 719 R C -0.730 175.573 176.300 0.005 0.000 1.936 719 R CA 0.126 56.230 56.100 0.006 0.000 1.609 719 R CB -0.392 29.913 30.300 0.007 0.000 1.392 719 R HN 0.325 nan 8.270 nan 0.000 0.844 720 S N 0.000 115.702 115.700 0.004 0.000 2.498 720 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 720 S CA 0.000 58.201 58.200 0.002 0.000 1.107 720 S CB 0.000 63.201 63.200 0.002 0.000 0.593 720 S HN 0.000 nan 8.310 nan 0.000 0.517