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 3n3t_1_A DATA FIRST_RESID 487 DATA SEQUENCE ERLTLDTRLR QALERNELVL HYQPIVELAS GRIVGGEALV RWEDPERGLV DATA SEQUENCE XPSAFIPAAE DTGLIVALSD WVLEACCTQL RAWQQQGRAA DDLTLSVNIS DATA SEQUENCE TRQFEGEHLT RAVDRALARS GLRPDCLELE ITENVXLVXT DEVRTCLDAL DATA SEQUENCE RARGVRLALD DFGTGYSSLS YLSQLPFHGL KIDQSFVRKI PAHPSETQIV DATA SEQUENCE TTILALARGL GXEVVAEGIE TAQQYAFLRD RGCEFGQGNL XSTPQAADAF DATA SEQUENCE ASLLDRQKAS 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 487 E HA 0.000 nan 4.350 nan 0.000 0.291 487 E C 0.000 176.601 176.600 0.002 0.000 1.382 487 E CA 0.000 56.401 56.400 0.001 0.000 0.976 487 E CB 0.000 29.700 29.700 0.000 0.000 0.812 488 R N 0.146 120.648 120.500 0.003 0.000 2.679 488 R HA 0.434 4.774 4.340 -0.000 0.000 0.268 488 R C 0.642 176.949 176.300 0.011 0.000 1.044 488 R CA -0.454 55.649 56.100 0.006 0.000 1.105 488 R CB 0.292 30.595 30.300 0.006 0.000 0.989 488 R HN 0.457 nan 8.270 nan 0.000 0.447 489 L N 1.436 122.669 121.223 0.016 0.000 2.439 489 L HA 0.131 4.471 4.340 -0.000 0.000 0.269 489 L C 1.284 178.172 176.870 0.030 0.000 1.179 489 L CA -0.424 54.429 54.840 0.021 0.000 0.828 489 L CB 0.277 42.351 42.059 0.025 0.000 1.106 489 L HN 0.690 nan 8.230 nan 0.000 0.467 490 T N -0.682 113.887 114.554 0.026 0.000 2.926 490 T HA 0.064 4.414 4.350 -0.000 0.000 0.307 490 T C 1.038 175.768 174.700 0.051 0.000 1.059 490 T CA -0.705 61.414 62.100 0.032 0.000 1.122 490 T CB 1.020 69.900 68.868 0.019 0.000 0.972 490 T HN 0.508 nan 8.240 nan 0.000 0.545 491 L N 1.465 122.730 121.223 0.071 0.000 2.089 491 L HA -0.092 4.248 4.340 -0.000 0.000 0.213 491 L C 2.104 179.002 176.870 0.048 0.000 1.079 491 L CA 2.310 57.217 54.840 0.111 0.000 0.758 491 L CB -1.294 40.841 42.059 0.128 0.000 0.891 491 L HN 0.990 nan 8.230 nan 0.000 0.433 492 D N -1.827 118.583 120.400 0.017 0.000 2.104 492 D HA -0.194 4.446 4.640 -0.000 0.000 0.194 492 D C 1.942 178.215 176.300 -0.046 0.000 0.994 492 D CA 1.853 55.840 54.000 -0.023 0.000 0.830 492 D CB -0.005 40.786 40.800 -0.015 0.000 0.959 492 D HN 0.413 nan 8.370 nan 0.000 0.452 493 T N -0.172 114.370 114.554 -0.021 0.000 2.708 493 T HA -0.116 4.234 4.350 -0.000 0.000 0.266 493 T C 1.966 176.645 174.700 -0.035 0.000 1.037 493 T CA 1.041 63.126 62.100 -0.026 0.000 1.146 493 T CB -0.191 68.673 68.868 -0.006 0.000 0.865 493 T HN 0.191 nan 8.240 nan 0.000 0.435 494 R N 0.519 121.024 120.500 0.009 0.000 2.120 494 R HA 0.081 4.421 4.340 -0.000 0.000 0.234 494 R C 2.414 178.624 176.300 -0.151 0.000 1.123 494 R CA 0.840 56.978 56.100 0.064 0.000 0.975 494 R CB -0.505 29.963 30.300 0.279 0.000 0.866 494 R HN 0.370 nan 8.270 nan 0.000 0.446 495 L N 0.216 121.257 121.223 -0.305 0.000 2.072 495 L HA -0.101 4.239 4.340 -0.000 0.000 0.205 495 L C 2.555 179.173 176.870 -0.420 0.000 1.079 495 L CA 1.168 55.651 54.840 -0.595 0.000 0.752 495 L CB -0.240 41.546 42.059 -0.455 0.000 0.906 495 L HN 0.117 nan 8.230 nan 0.000 0.436 496 R N -0.385 119.971 120.500 -0.241 0.000 2.105 496 R HA -0.208 4.131 4.340 -0.000 0.000 0.239 496 R C 2.232 178.423 176.300 -0.182 0.000 1.135 496 R CA 1.411 57.402 56.100 -0.182 0.000 0.967 496 R CB -0.280 29.954 30.300 -0.111 0.000 0.861 496 R HN 0.502 nan 8.270 nan 0.000 0.442 497 Q N -0.202 119.500 119.800 -0.162 0.000 2.123 497 Q HA -0.035 4.305 4.340 -0.000 0.000 0.199 497 Q C 2.202 178.105 176.000 -0.161 0.000 0.966 497 Q CA 1.181 56.914 55.803 -0.116 0.000 0.845 497 Q CB -0.014 28.695 28.738 -0.049 0.000 0.907 497 Q HN 0.358 nan 8.270 nan 0.000 0.439 498 A N 0.925 123.571 122.820 -0.290 0.000 1.902 498 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 498 A C 2.037 179.368 177.584 -0.422 0.000 1.181 498 A CA 1.078 52.872 52.037 -0.405 0.000 0.623 498 A CB -0.639 17.778 19.000 -0.971 0.000 0.818 498 A HN 0.288 nan 8.150 nan 0.000 0.443 499 L N -1.085 119.883 121.223 -0.426 0.000 2.046 499 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 499 L C 2.631 179.375 176.870 -0.211 0.000 1.077 499 L CA 1.759 56.378 54.840 -0.368 0.000 0.747 499 L CB -0.351 41.542 42.059 -0.277 0.000 0.896 499 L HN 0.534 nan 8.230 nan 0.000 0.432 500 E N 0.028 120.135 120.200 -0.156 0.000 2.274 500 E HA -0.143 4.207 4.350 -0.000 0.000 0.194 500 E C 1.581 178.142 176.600 -0.066 0.000 0.996 500 E CA 0.656 57.004 56.400 -0.086 0.000 0.840 500 E CB 0.306 29.960 29.700 -0.076 0.000 0.772 500 E HN 0.363 nan 8.360 nan 0.000 0.491 501 R N -0.055 120.393 120.500 -0.087 0.000 2.543 501 R HA 0.183 4.523 4.340 -0.000 0.000 0.323 501 R C -0.364 175.904 176.300 -0.053 0.000 1.002 501 R CA -0.112 55.958 56.100 -0.051 0.000 1.106 501 R CB 0.544 30.824 30.300 -0.034 0.000 1.280 501 R HN 0.029 nan 8.270 nan 0.000 0.549 502 N N 1.802 120.443 118.700 -0.099 0.000 2.714 502 N HA -0.199 4.541 4.740 -0.000 0.000 0.253 502 N C -0.230 175.222 175.510 -0.097 0.000 1.024 502 N CA 0.929 53.924 53.050 -0.092 0.000 0.726 502 N CB -0.740 37.767 38.487 0.033 0.000 0.908 502 N HN 0.545 nan 8.380 nan 0.000 0.542 503 E N -0.328 119.765 120.200 -0.177 0.000 2.415 503 E HA 0.146 4.496 4.350 -0.000 0.000 0.197 503 E C 0.644 177.168 176.600 -0.126 0.000 1.007 503 E CA 0.091 56.451 56.400 -0.066 0.000 0.890 503 E CB 0.382 30.122 29.700 0.066 0.000 0.891 503 E HN 0.404 nan 8.360 nan 0.000 0.496 504 L N 1.104 122.052 121.223 -0.458 0.000 2.452 504 L HA 0.249 4.589 4.340 -0.000 0.000 0.267 504 L C 0.039 176.752 176.870 -0.261 0.000 1.188 504 L CA -0.239 54.262 54.840 -0.565 0.000 0.821 504 L CB 0.689 42.017 42.059 -1.219 0.000 1.102 504 L HN -0.101 nan 8.230 nan 0.000 0.470 505 V N 2.990 122.906 119.914 0.004 0.000 3.159 505 V HA 0.524 4.644 4.120 -0.000 0.000 0.308 505 V C -0.988 175.280 176.094 0.289 0.000 1.190 505 V CA -0.613 61.843 62.300 0.259 0.000 1.037 505 V CB 2.630 34.573 31.823 0.200 0.000 1.060 505 V HN 0.515 nan 8.190 nan 0.000 0.437 506 L N 4.212 125.596 121.223 0.269 0.000 2.329 506 L HA 0.638 4.978 4.340 -0.000 0.000 0.279 506 L C -0.406 176.454 176.870 -0.017 0.000 1.014 506 L CA -0.576 54.272 54.840 0.012 0.000 0.814 506 L CB 1.677 43.612 42.059 -0.206 0.000 1.257 506 L HN 0.697 nan 8.230 nan 0.000 0.424 507 H N 1.698 120.575 119.070 -0.322 0.000 2.544 507 H HA 0.442 4.998 4.556 -0.000 0.000 0.342 507 H C -1.437 173.521 175.328 -0.617 0.000 1.185 507 H CA -0.714 55.159 56.048 -0.291 0.000 1.264 507 H CB 2.083 31.822 29.762 -0.039 0.000 1.607 507 H HN 0.369 nan 8.280 nan 0.000 0.550 508 Y N 0.599 120.955 120.300 0.094 0.000 2.338 508 Y HA 0.136 4.686 4.550 -0.000 0.000 0.333 508 Y C -0.096 175.859 175.900 0.091 0.000 0.968 508 Y CA -0.762 57.275 58.100 -0.104 0.000 1.123 508 Y CB 1.647 39.692 38.460 -0.692 0.000 1.165 508 Y HN 0.481 nan 8.280 nan 0.000 0.452 509 Q N 5.518 125.461 119.800 0.239 0.000 2.303 509 Q HA 0.439 4.779 4.340 -0.000 0.000 0.257 509 Q C -2.703 173.524 176.000 0.378 0.000 0.941 509 Q CA -2.291 53.689 55.803 0.295 0.000 0.931 509 Q CB 1.357 30.210 28.738 0.193 0.000 1.215 509 Q HN 0.293 nan 8.270 nan 0.000 0.437 510 P HA -0.015 nan 4.420 nan 0.000 0.265 510 P C -0.954 176.494 177.300 0.247 0.000 1.193 510 P CA 0.602 63.937 63.100 0.390 0.000 0.765 510 P CB 0.456 32.266 31.700 0.184 0.000 0.823 511 I N 3.152 123.854 120.570 0.220 0.000 2.336 511 I HA 0.256 4.426 4.170 -0.000 0.000 0.292 511 I C -0.120 176.104 176.117 0.179 0.000 0.991 511 I CA -0.587 60.814 61.300 0.168 0.000 1.227 511 I CB 1.468 39.530 38.000 0.102 0.000 1.366 511 I HN -0.012 nan 8.210 nan 0.000 0.466 512 V N 5.697 125.739 119.914 0.214 0.000 2.555 512 V HA 0.237 4.357 4.120 -0.000 0.000 0.302 512 V C 0.020 176.284 176.094 0.283 0.000 1.038 512 V CA -0.786 61.647 62.300 0.222 0.000 0.887 512 V CB 1.851 33.803 31.823 0.214 0.000 0.991 512 V HN 0.727 nan 8.190 nan 0.000 0.434 513 E N 3.834 124.193 120.200 0.264 0.000 2.166 513 E HA 0.202 4.552 4.350 -0.000 0.000 0.279 513 E C 0.797 177.413 176.600 0.026 0.000 1.095 513 E CA -0.291 56.199 56.400 0.151 0.000 0.888 513 E CB 0.638 30.426 29.700 0.146 0.000 1.041 513 E HN 0.651 nan 8.360 nan 0.000 0.414 514 L N 3.962 125.115 121.223 -0.116 0.000 2.043 514 L HA -0.279 4.061 4.340 -0.000 0.000 0.212 514 L C 2.371 179.220 176.870 -0.035 0.000 1.075 514 L CA 1.496 56.206 54.840 -0.218 0.000 0.752 514 L CB -0.698 41.088 42.059 -0.456 0.000 0.891 514 L HN 0.683 nan 8.230 nan 0.000 0.432 515 A N -0.030 122.752 122.820 -0.064 0.000 1.940 515 A HA -0.199 4.121 4.320 -0.000 0.000 0.219 515 A C 2.407 180.017 177.584 0.043 0.000 1.176 515 A CA 2.297 54.325 52.037 -0.016 0.000 0.631 515 A CB -0.378 18.587 19.000 -0.057 0.000 0.814 515 A HN 0.570 nan 8.150 nan 0.000 0.446 516 S N -3.920 111.813 115.700 0.055 0.000 2.549 516 S HA 0.432 4.901 4.470 -0.000 0.000 0.225 516 S C 1.365 176.015 174.600 0.084 0.000 1.039 516 S CA 1.121 59.356 58.200 0.059 0.000 0.942 516 S CB 0.209 63.433 63.200 0.041 0.000 0.881 516 S HN 1.942 nan 8.310 nan 0.000 0.503 517 G N 2.095 110.976 108.800 0.135 0.000 2.148 517 G HA2 -0.314 3.645 3.960 -0.000 0.000 0.254 517 G HA3 -0.314 3.645 3.960 -0.000 0.000 0.254 517 G C 0.016 174.975 174.900 0.098 0.000 0.981 517 G CA 0.251 45.442 45.100 0.152 0.000 0.670 517 G HN 0.815 nan 8.290 nan 0.000 0.528 518 R N 0.233 120.786 120.500 0.088 0.000 2.390 518 R HA 0.564 4.904 4.340 -0.000 0.000 0.291 518 R C 0.452 176.802 176.300 0.084 0.000 1.070 518 R CA -0.762 55.377 56.100 0.064 0.000 1.014 518 R CB 0.238 30.573 30.300 0.059 0.000 1.007 518 R HN 0.235 nan 8.270 nan 0.000 0.466 519 I N 6.121 126.714 120.570 0.039 0.000 2.379 519 I HA 0.014 4.184 4.170 -0.000 0.000 0.290 519 I C 1.157 177.310 176.117 0.060 0.000 1.063 519 I CA -0.238 61.086 61.300 0.041 0.000 1.351 519 I CB 1.485 39.446 38.000 -0.064 0.000 1.410 519 I HN 0.624 nan 8.210 nan 0.000 0.505 520 V N 2.455 122.431 119.914 0.104 0.000 3.556 520 V HA 0.629 4.748 4.120 -0.000 0.000 0.287 520 V C 0.574 176.711 176.094 0.072 0.000 1.422 520 V CA 0.432 62.786 62.300 0.090 0.000 1.038 520 V CB 0.068 31.964 31.823 0.123 0.000 0.850 520 V HN 0.806 nan 8.190 nan 0.000 0.437 521 G N -1.101 107.766 108.800 0.111 0.000 2.650 521 G HA2 0.696 4.656 3.960 -0.000 0.000 0.310 521 G HA3 0.696 4.656 3.960 -0.000 0.000 0.310 521 G C -0.731 174.327 174.900 0.263 0.000 1.270 521 G CA -0.227 44.955 45.100 0.138 0.000 0.810 521 G HN 1.104 nan 8.290 nan 0.000 0.493 522 G N -0.913 108.020 108.800 0.221 0.000 2.733 522 G HA2 0.518 4.478 3.960 -0.000 0.000 0.297 522 G HA3 0.518 4.478 3.960 -0.000 0.000 0.297 522 G C -1.668 173.326 174.900 0.157 0.000 1.452 522 G CA -0.411 44.835 45.100 0.244 0.000 0.940 522 G HN 0.599 nan 8.290 nan 0.000 0.547 523 E N 1.163 121.458 120.200 0.157 0.000 2.174 523 E HA 0.615 4.965 4.350 -0.000 0.000 0.282 523 E C 0.421 177.083 176.600 0.102 0.000 0.992 523 E CA -0.723 55.748 56.400 0.119 0.000 0.803 523 E CB 1.356 31.116 29.700 0.099 0.000 1.090 523 E HN 0.737 nan 8.360 nan 0.000 0.396 524 A N 5.236 128.105 122.820 0.082 0.000 2.450 524 A HA 0.400 4.720 4.320 -0.000 0.000 0.255 524 A C -0.705 176.836 177.584 -0.071 0.000 1.096 524 A CA -0.144 51.854 52.037 -0.065 0.000 0.778 524 A CB 0.091 19.092 19.000 0.001 0.000 1.031 524 A HN 0.669 nan 8.150 nan 0.000 0.494 525 L N 3.273 124.412 121.223 -0.139 0.000 2.406 525 L HA 0.412 4.751 4.340 -0.000 0.000 0.272 525 L C -0.199 176.648 176.870 -0.038 0.000 0.980 525 L CA -0.699 54.112 54.840 -0.049 0.000 0.831 525 L CB 1.878 43.929 42.059 -0.013 0.000 1.253 525 L HN 0.515 nan 8.230 nan 0.000 0.406 526 V N 4.788 124.722 119.914 0.033 0.000 2.732 526 V HA 0.595 4.715 4.120 -0.000 0.000 0.297 526 V C -0.304 175.877 176.094 0.145 0.000 1.060 526 V CA -0.226 62.149 62.300 0.124 0.000 1.038 526 V CB 1.169 33.124 31.823 0.220 0.000 1.003 526 V HN 0.735 nan 8.190 nan 0.000 0.481 527 R N 4.305 124.908 120.500 0.170 0.000 2.836 527 R HA 0.350 4.690 4.340 -0.000 0.000 0.269 527 R C -1.794 174.641 176.300 0.225 0.000 1.010 527 R CA -0.651 55.580 56.100 0.219 0.000 0.930 527 R CB 1.752 32.015 30.300 -0.062 0.000 1.218 527 R HN 0.749 nan 8.270 nan 0.000 0.473 528 W N 2.382 123.649 121.300 -0.055 0.000 2.362 528 W HA 0.311 4.971 4.660 0.000 0.000 0.316 528 W C -0.563 175.849 176.519 -0.179 0.000 1.024 528 W CA -1.430 55.719 57.345 -0.326 0.000 1.270 528 W CB 1.041 30.053 29.460 -0.747 0.000 1.273 528 W HN 0.579 nan 8.180 nan 0.000 0.424 529 E N 4.237 124.540 120.200 0.173 0.000 1.893 529 E HA 0.059 4.409 4.350 -0.000 0.000 0.269 529 E C -0.790 175.761 176.600 -0.082 0.000 1.129 529 E CA 0.146 56.553 56.400 0.011 0.000 0.904 529 E CB -0.015 29.715 29.700 0.049 0.000 1.077 529 E HN 0.232 nan 8.360 nan 0.000 0.407 530 D N 4.934 125.067 120.400 -0.446 0.000 2.313 530 D HA 0.175 4.815 4.640 -0.000 0.000 0.239 530 D C -1.845 174.260 176.300 -0.326 0.000 1.142 530 D CA -2.567 51.013 54.000 -0.699 0.000 0.847 530 D CB 1.677 41.634 40.800 -1.405 0.000 1.082 530 D HN 0.222 nan 8.370 nan 0.000 0.480 531 P HA -0.110 nan 4.420 nan 0.000 0.219 531 P C 0.535 177.762 177.300 -0.122 0.000 1.146 531 P CA 1.105 64.144 63.100 -0.102 0.000 0.808 531 P CB 0.300 31.972 31.700 -0.046 0.000 0.779 532 E N -1.108 118.991 120.200 -0.168 0.000 2.299 532 E HA 0.001 4.351 4.350 -0.000 0.000 0.193 532 E C 1.739 178.240 176.600 -0.165 0.000 0.998 532 E CA 0.591 56.903 56.400 -0.147 0.000 0.851 532 E CB 0.001 29.616 29.700 -0.143 0.000 0.795 532 E HN 0.291 nan 8.360 nan 0.000 0.492 533 R N -0.939 119.424 120.500 -0.228 0.000 2.576 533 R HA 0.205 4.545 4.340 -0.000 0.000 0.237 533 R C 0.704 176.901 176.300 -0.172 0.000 0.917 533 R CA 0.375 56.352 56.100 -0.205 0.000 1.002 533 R CB 1.605 31.744 30.300 -0.268 0.000 1.428 533 R HN 0.138 nan 8.270 nan 0.000 0.603 534 G N 1.723 110.410 108.800 -0.188 0.000 2.508 534 G HA2 -0.259 3.700 3.960 -0.000 0.000 0.220 534 G HA3 -0.259 3.700 3.960 -0.000 0.000 0.220 534 G C -1.053 173.761 174.900 -0.145 0.000 1.287 534 G CA -0.484 44.539 45.100 -0.127 0.000 0.916 534 G HN 0.088 nan 8.290 nan 0.000 0.574 535 L N 1.285 122.463 121.223 -0.074 0.000 2.454 535 L HA 0.565 4.905 4.340 -0.000 0.000 0.284 535 L C 0.888 177.737 176.870 -0.035 0.000 1.139 535 L CA -0.070 54.742 54.840 -0.047 0.000 0.911 535 L CB 0.259 42.313 42.059 -0.008 0.000 1.262 535 L HN 0.614 nan 8.230 nan 0.000 0.453 539 S N 1.215 116.747 115.700 -0.281 0.000 2.440 539 S HA 0.036 4.506 4.470 -0.000 0.000 0.238 539 S C 1.806 176.330 174.600 -0.127 0.000 1.010 539 S CA 1.218 59.313 58.200 -0.174 0.000 0.972 539 S CB -0.564 62.580 63.200 -0.093 0.000 0.774 539 S HN 0.411 nan 8.310 nan 0.000 0.501 540 A N 0.134 122.899 122.820 -0.091 0.000 2.275 540 A HA 0.507 4.826 4.320 -0.000 0.000 0.212 540 A C 1.418 179.132 177.584 0.218 0.000 1.201 540 A CA 0.359 52.442 52.037 0.076 0.000 0.843 540 A CB -0.439 18.652 19.000 0.152 0.000 0.873 540 A HN 0.872 nan 8.150 nan 0.000 0.492 541 F N -4.501 115.502 119.950 0.090 0.000 2.835 541 F HA 0.368 4.895 4.527 -0.000 0.000 0.341 541 F C 1.166 176.975 175.800 0.014 0.000 0.940 541 F CA -0.376 57.669 58.000 0.075 0.000 1.125 541 F CB 0.022 39.095 39.000 0.122 0.000 0.974 541 F HN -0.057 nan 8.300 nan 0.000 0.601 542 I N 2.669 122.996 120.570 -0.405 0.000 2.252 542 I HA -0.033 4.137 4.170 -0.000 0.000 0.245 542 I C -0.561 175.508 176.117 -0.081 0.000 1.102 542 I CA 0.996 62.172 61.300 -0.207 0.000 1.385 542 I CB -2.276 35.554 38.000 -0.283 0.000 1.064 542 I HN 0.096 nan 8.210 nan 0.000 0.414 543 P HA -0.054 nan 4.420 nan 0.000 0.218 543 P C 1.588 178.886 177.300 -0.003 0.000 1.149 543 P CA 1.497 64.577 63.100 -0.033 0.000 0.817 543 P CB 0.058 31.738 31.700 -0.034 0.000 0.785 544 A N 0.097 122.928 122.820 0.019 0.000 1.929 544 A HA 0.051 4.371 4.320 -0.000 0.000 0.216 544 A C 2.284 179.887 177.584 0.030 0.000 1.176 544 A CA 1.604 53.664 52.037 0.037 0.000 0.628 544 A CB -1.465 17.578 19.000 0.072 0.000 0.816 544 A HN 0.176 nan 8.150 nan 0.000 0.444 545 A N -0.185 122.658 122.820 0.038 0.000 2.015 545 A HA -0.118 4.202 4.320 -0.000 0.000 0.219 545 A C 1.848 179.435 177.584 0.005 0.000 1.163 545 A CA 1.493 53.543 52.037 0.022 0.000 0.646 545 A CB -0.404 18.621 19.000 0.042 0.000 0.806 545 A HN 0.626 nan 8.150 nan 0.000 0.448 546 E N -0.642 119.561 120.200 0.005 0.000 2.208 546 E HA -0.089 4.260 4.350 -0.000 0.000 0.193 546 E C 1.885 178.487 176.600 0.003 0.000 0.988 546 E CA 0.948 57.350 56.400 0.003 0.000 0.828 546 E CB -0.222 29.480 29.700 0.003 0.000 0.763 546 E HN 0.811 nan 8.360 nan 0.000 0.478 547 D N 0.539 120.942 120.400 0.004 0.000 2.234 547 D HA -0.094 4.546 4.640 -0.000 0.000 0.205 547 D C 1.994 178.294 176.300 0.000 0.000 0.962 547 D CA 1.481 55.483 54.000 0.004 0.000 0.855 547 D CB -0.554 40.250 40.800 0.007 0.000 0.951 547 D HN 0.274 nan 8.370 nan 0.000 0.500 548 T N -5.416 109.136 114.554 -0.004 0.000 3.023 548 T HA 0.432 4.781 4.350 -0.000 0.000 0.253 548 T C 2.091 176.780 174.700 -0.019 0.000 1.038 548 T CA 1.162 63.256 62.100 -0.010 0.000 0.962 548 T CB 0.804 69.666 68.868 -0.011 0.000 1.018 548 T HN 1.331 nan 8.240 nan 0.000 0.521 549 G N 1.252 110.040 108.800 -0.021 0.000 2.179 549 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.260 549 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.260 549 G C 0.590 175.461 174.900 -0.049 0.000 0.977 549 G CA 0.358 45.436 45.100 -0.035 0.000 0.641 549 G HN 0.521 nan 8.290 nan 0.000 0.533 550 L N 0.654 121.852 121.223 -0.041 0.000 2.362 550 L HA 0.281 4.621 4.340 -0.000 0.000 0.219 550 L C 2.433 179.278 176.870 -0.041 0.000 1.134 550 L CA 2.011 56.822 54.840 -0.050 0.000 0.807 550 L CB -0.403 41.623 42.059 -0.055 0.000 0.927 550 L HN 0.417 nan 8.230 nan 0.000 0.447 551 I N -1.362 119.193 120.570 -0.025 0.000 2.248 551 I HA -0.280 3.889 4.170 -0.000 0.000 0.248 551 I C 2.272 178.377 176.117 -0.020 0.000 1.107 551 I CA 1.493 62.787 61.300 -0.010 0.000 1.373 551 I CB -0.386 37.612 38.000 -0.004 0.000 1.055 551 I HN 0.079 nan 8.210 nan 0.000 0.418 552 V N 1.251 121.127 119.914 -0.063 0.000 2.233 552 V HA -0.355 3.765 4.120 -0.000 0.000 0.247 552 V C 2.758 178.817 176.094 -0.057 0.000 1.050 552 V CA 2.200 64.429 62.300 -0.118 0.000 1.010 552 V CB -1.701 29.958 31.823 -0.272 0.000 0.637 552 V HN 0.595 nan 8.190 nan 0.000 0.444 553 A N -0.810 121.980 122.820 -0.050 0.000 1.940 553 A HA -0.217 4.103 4.320 -0.000 0.000 0.219 553 A C 2.253 179.871 177.584 0.057 0.000 1.176 553 A CA 2.222 54.261 52.037 0.002 0.000 0.631 553 A CB -0.556 18.429 19.000 -0.025 0.000 0.814 553 A HN 0.511 nan 8.150 nan 0.000 0.446 554 L N -0.786 120.459 121.223 0.036 0.000 2.072 554 L HA -0.095 4.244 4.340 -0.000 0.000 0.205 554 L C 2.656 179.627 176.870 0.168 0.000 1.079 554 L CA 1.607 56.491 54.840 0.074 0.000 0.752 554 L CB -0.133 41.941 42.059 0.025 0.000 0.906 554 L HN 0.330 nan 8.230 nan 0.000 0.436 555 S N -0.235 115.531 115.700 0.111 0.000 2.383 555 S HA -0.176 4.293 4.470 -0.000 0.000 0.227 555 S C 1.433 176.097 174.600 0.106 0.000 1.026 555 S CA 1.285 59.548 58.200 0.104 0.000 0.981 555 S CB -0.378 62.856 63.200 0.056 0.000 0.818 555 S HN 0.496 nan 8.310 nan 0.000 0.472 556 D N 0.396 120.868 120.400 0.121 0.000 2.123 556 D HA -0.134 4.506 4.640 -0.000 0.000 0.196 556 D C 1.363 177.711 176.300 0.081 0.000 0.992 556 D CA 0.820 54.882 54.000 0.103 0.000 0.833 556 D CB -0.381 40.501 40.800 0.136 0.000 0.954 556 D HN 0.562 nan 8.370 nan 0.000 0.455 557 W N 1.355 122.646 121.300 -0.015 0.000 2.338 557 W HA -0.235 4.425 4.660 -0.000 0.000 0.304 557 W C 2.107 178.613 176.519 -0.022 0.000 1.212 557 W CA 1.419 58.749 57.345 -0.026 0.000 1.264 557 W CB -0.307 29.128 29.460 -0.042 0.000 1.142 557 W HN -0.211 nan 8.180 nan 0.000 0.512 558 V N 0.949 120.945 119.914 0.136 0.000 2.307 558 V HA -0.319 3.800 4.120 -0.000 0.000 0.245 558 V C 2.371 178.355 176.094 -0.182 0.000 1.045 558 V CA 2.013 64.305 62.300 -0.013 0.000 1.024 558 V CB -1.144 30.777 31.823 0.164 0.000 0.651 558 V HN 0.227 nan 8.190 nan 0.000 0.449 559 L N -0.148 121.015 121.223 -0.100 0.000 1.990 559 L HA -0.282 4.058 4.340 -0.000 0.000 0.213 559 L C 2.653 179.413 176.870 -0.184 0.000 1.072 559 L CA 2.355 57.128 54.840 -0.111 0.000 0.755 559 L CB -0.575 41.439 42.059 -0.074 0.000 0.889 559 L HN 0.424 nan 8.230 nan 0.000 0.432 560 E N -0.209 119.851 120.200 -0.233 0.000 2.051 560 E HA -0.268 4.082 4.350 -0.000 0.000 0.192 560 E C 2.188 178.560 176.600 -0.380 0.000 0.991 560 E CA 1.243 57.478 56.400 -0.274 0.000 0.799 560 E CB -0.059 29.491 29.700 -0.251 0.000 0.748 560 E HN 0.481 nan 8.360 nan 0.000 0.449 561 A N 0.674 123.111 122.820 -0.637 0.000 1.902 561 A HA -0.225 4.095 4.320 -0.000 0.000 0.217 561 A C 2.507 179.868 177.584 -0.371 0.000 1.181 561 A CA 1.495 53.137 52.037 -0.658 0.000 0.623 561 A CB -1.222 17.055 19.000 -1.206 0.000 0.818 561 A HN 0.590 nan 8.150 nan 0.000 0.443 562 C N -1.053 118.077 119.300 -0.283 0.000 2.436 562 C HA -0.151 4.309 4.460 -0.000 0.000 0.277 562 C C 2.921 177.805 174.990 -0.178 0.000 1.241 562 C CA 1.237 60.179 59.018 -0.127 0.000 1.721 562 C CB -1.646 26.064 27.740 -0.050 0.000 2.043 562 C HN 0.693 nan 8.230 nan 0.000 0.472 563 C N 0.269 119.464 119.300 -0.174 0.000 2.429 563 C HA -0.086 4.374 4.460 -0.000 0.000 0.277 563 C C 2.751 177.625 174.990 -0.194 0.000 1.262 563 C CA 1.913 60.836 59.018 -0.159 0.000 1.733 563 C CB -1.710 25.952 27.740 -0.131 0.000 2.010 563 C HN 0.742 nan 8.230 nan 0.000 0.483 564 T N 0.432 114.855 114.554 -0.219 0.000 2.737 564 T HA -0.270 4.080 4.350 -0.000 0.000 0.269 564 T C 1.796 176.319 174.700 -0.294 0.000 1.040 564 T CA 2.131 64.098 62.100 -0.222 0.000 1.142 564 T CB -0.342 68.396 68.868 -0.218 0.000 0.861 564 T HN 0.601 nan 8.240 nan 0.000 0.456 565 Q N 0.423 119.984 119.800 -0.398 0.000 2.096 565 Q HA 0.057 4.397 4.340 -0.000 0.000 0.197 565 Q C 2.099 177.580 176.000 -0.864 0.000 0.964 565 Q CA 0.918 56.304 55.803 -0.695 0.000 0.838 565 Q CB -0.634 27.636 28.738 -0.780 0.000 0.906 565 Q HN 0.390 nan 8.270 nan 0.000 0.444 566 L N 0.386 121.288 121.223 -0.536 0.000 2.083 566 L HA -0.077 4.263 4.340 -0.000 0.000 0.209 566 L C 2.088 178.888 176.870 -0.118 0.000 1.083 566 L CA 1.766 56.464 54.840 -0.237 0.000 0.752 566 L CB -0.550 41.450 42.059 -0.097 0.000 0.899 566 L HN 0.151 nan 8.230 nan 0.000 0.433 567 R N -0.328 120.079 120.500 -0.155 0.000 2.096 567 R HA -0.066 4.274 4.340 -0.000 0.000 0.235 567 R C 2.125 178.378 176.300 -0.078 0.000 1.127 567 R CA 1.297 57.341 56.100 -0.093 0.000 0.968 567 R CB -0.833 29.408 30.300 -0.099 0.000 0.861 567 R HN 0.538 nan 8.270 nan 0.000 0.440 568 A N 0.315 123.038 122.820 -0.161 0.000 1.855 568 A HA -0.160 4.160 4.320 -0.000 0.000 0.215 568 A C 1.879 179.490 177.584 0.046 0.000 1.191 568 A CA 1.082 53.054 52.037 -0.109 0.000 0.613 568 A CB -0.810 18.064 19.000 -0.210 0.000 0.829 568 A HN 0.332 nan 8.150 nan 0.000 0.442 569 W N 0.258 121.538 121.300 -0.033 0.000 2.338 569 W HA -0.154 4.506 4.660 -0.000 0.000 0.304 569 W C 2.501 179.011 176.519 -0.015 0.000 1.212 569 W CA 1.056 58.388 57.345 -0.021 0.000 1.264 569 W CB -1.279 28.167 29.460 -0.023 0.000 1.142 569 W HN 0.533 nan 8.180 nan 0.000 0.512 570 Q N -0.142 119.778 119.800 0.201 0.000 2.061 570 Q HA -0.267 4.073 4.340 -0.000 0.000 0.204 570 Q C 2.243 178.288 176.000 0.075 0.000 0.984 570 Q CA 1.973 57.841 55.803 0.108 0.000 0.846 570 Q CB -0.569 28.207 28.738 0.063 0.000 0.902 570 Q HN 0.377 nan 8.270 nan 0.000 0.421 571 Q N 0.429 120.265 119.800 0.061 0.000 2.119 571 Q HA -0.182 4.158 4.340 -0.000 0.000 0.201 571 Q C 1.686 177.717 176.000 0.051 0.000 0.972 571 Q CA 1.148 56.974 55.803 0.040 0.000 0.847 571 Q CB 0.215 28.965 28.738 0.019 0.000 0.903 571 Q HN 0.396 nan 8.270 nan 0.000 0.433 572 Q N -1.365 118.484 119.800 0.082 0.000 2.472 572 Q HA 0.045 4.384 4.340 -0.000 0.000 0.208 572 Q C 0.828 176.865 176.000 0.063 0.000 0.958 572 Q CA 0.570 56.422 55.803 0.081 0.000 0.932 572 Q CB 0.474 29.288 28.738 0.127 0.000 1.007 572 Q HN 0.600 nan 8.270 nan 0.000 0.508 573 G N 0.934 109.771 108.800 0.062 0.000 2.157 573 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.248 573 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.248 573 G C 0.753 175.670 174.900 0.028 0.000 0.979 573 G CA 0.382 45.505 45.100 0.038 0.000 0.650 573 G HN 0.339 nan 8.290 nan 0.000 0.529 574 R N 0.112 120.638 120.500 0.044 0.000 2.223 574 R HA 0.524 4.864 4.340 -0.000 0.000 0.198 574 R C 1.401 177.681 176.300 -0.034 0.000 0.984 574 R CA 0.796 56.885 56.100 -0.018 0.000 1.018 574 R CB 0.382 30.643 30.300 -0.064 0.000 0.945 574 R HN 0.585 nan 8.270 nan 0.000 0.479 575 A N 1.504 124.355 122.820 0.051 0.000 2.274 575 A HA 0.669 4.988 4.320 -0.000 0.000 0.309 575 A C 0.061 177.670 177.584 0.041 0.000 1.226 575 A CA -0.593 51.481 52.037 0.062 0.000 0.853 575 A CB 0.641 19.742 19.000 0.170 0.000 1.146 575 A HN 0.286 nan 8.150 nan 0.000 0.518 576 A N 1.587 124.420 122.820 0.022 0.000 2.327 576 A HA 0.311 4.631 4.320 -0.000 0.000 0.255 576 A C 1.145 178.748 177.584 0.032 0.000 1.099 576 A CA 0.164 52.213 52.037 0.021 0.000 0.801 576 A CB 0.067 19.074 19.000 0.011 0.000 1.062 576 A HN 0.868 nan 8.150 nan 0.000 0.496 577 D N -0.141 120.274 120.400 0.026 0.000 2.182 577 D HA -0.173 4.467 4.640 -0.000 0.000 0.201 577 D C 1.159 177.475 176.300 0.027 0.000 0.986 577 D CA 1.800 55.815 54.000 0.024 0.000 0.847 577 D CB -0.004 40.808 40.800 0.019 0.000 0.942 577 D HN 0.698 nan 8.370 nan 0.000 0.467 578 D N -0.303 120.116 120.400 0.032 0.000 2.340 578 D HA -0.088 4.552 4.640 -0.000 0.000 0.220 578 D C 0.822 177.147 176.300 0.041 0.000 1.039 578 D CA -0.354 53.668 54.000 0.037 0.000 0.866 578 D CB -0.475 40.353 40.800 0.047 0.000 0.913 578 D HN 0.141 nan 8.370 nan 0.000 0.523 579 L N 2.292 123.545 121.223 0.051 0.000 2.361 579 L HA 0.271 4.611 4.340 -0.000 0.000 0.278 579 L C 0.313 177.222 176.870 0.066 0.000 1.113 579 L CA 0.170 55.055 54.840 0.073 0.000 0.849 579 L CB 0.858 42.979 42.059 0.104 0.000 1.155 579 L HN 0.102 nan 8.230 nan 0.000 0.452 580 T N 3.189 117.776 114.554 0.055 0.000 2.948 580 T HA 0.751 5.101 4.350 -0.000 0.000 0.285 580 T C -0.329 174.411 174.700 0.065 0.000 1.019 580 T CA -0.940 61.183 62.100 0.038 0.000 1.013 580 T CB 1.225 70.092 68.868 -0.002 0.000 1.117 580 T HN 0.471 nan 8.240 nan 0.000 0.533 581 L N 1.044 122.294 121.223 0.046 0.000 2.388 581 L HA 0.617 4.957 4.340 -0.000 0.000 0.264 581 L C -0.366 176.533 176.870 0.049 0.000 0.998 581 L CA -1.037 53.840 54.840 0.061 0.000 0.817 581 L CB 2.663 44.752 42.059 0.049 0.000 1.338 581 L HN 0.791 nan 8.230 nan 0.000 0.414 582 S N 1.062 116.804 115.700 0.069 0.000 2.537 582 S HA 0.773 5.243 4.470 -0.000 0.000 0.301 582 S C -0.579 174.057 174.600 0.060 0.000 1.092 582 S CA -0.731 57.506 58.200 0.061 0.000 1.048 582 S CB 2.499 65.741 63.200 0.070 0.000 1.053 582 S HN 0.262 nan 8.310 nan 0.000 0.501 583 V N 2.606 122.549 119.914 0.049 0.000 2.638 583 V HA 0.349 4.469 4.120 -0.000 0.000 0.306 583 V C -0.548 175.575 176.094 0.049 0.000 1.052 583 V CA -1.069 61.254 62.300 0.039 0.000 0.885 583 V CB 1.890 33.723 31.823 0.017 0.000 0.999 583 V HN 0.823 nan 8.190 nan 0.000 0.424 584 N N 4.736 123.465 118.700 0.048 0.000 2.475 584 N HA 0.276 5.015 4.740 -0.000 0.000 0.267 584 N C -0.828 174.710 175.510 0.046 0.000 1.169 584 N CA -0.102 52.980 53.050 0.053 0.000 0.947 584 N CB 1.312 39.824 38.487 0.042 0.000 1.061 584 N HN 0.384 nan 8.380 nan 0.000 0.466 585 I N 1.017 121.622 120.570 0.058 0.000 2.378 585 I HA 0.112 4.282 4.170 -0.000 0.000 0.291 585 I C 0.843 176.996 176.117 0.060 0.000 0.992 585 I CA -0.543 60.777 61.300 0.034 0.000 1.154 585 I CB 1.330 39.336 38.000 0.010 0.000 1.315 585 I HN 0.340 nan 8.210 nan 0.000 0.448 586 S N 3.470 119.192 115.700 0.036 0.000 2.580 586 S HA 0.119 4.588 4.470 -0.000 0.000 0.274 586 S C 1.584 176.253 174.600 0.115 0.000 1.329 586 S CA 0.100 58.339 58.200 0.065 0.000 1.036 586 S CB 0.714 63.936 63.200 0.037 0.000 0.919 586 S HN 0.792 nan 8.310 nan 0.000 0.515 587 T N 2.953 117.631 114.554 0.206 0.000 2.803 587 T HA -0.112 4.238 4.350 -0.000 0.000 0.269 587 T C 1.853 176.754 174.700 0.335 0.000 1.052 587 T CA 0.672 63.000 62.100 0.381 0.000 1.136 587 T CB -0.296 68.723 68.868 0.252 0.000 0.864 587 T HN 0.599 nan 8.240 nan 0.000 0.467 588 R N 1.398 121.990 120.500 0.153 0.000 2.185 588 R HA -0.103 4.237 4.340 -0.000 0.000 0.247 588 R C 2.301 178.629 176.300 0.047 0.000 1.159 588 R CA 1.517 57.670 56.100 0.089 0.000 0.988 588 R CB -0.521 29.800 30.300 0.036 0.000 0.871 588 R HN 0.655 nan 8.270 nan 0.000 0.458 589 Q N -1.130 118.650 119.800 -0.033 0.000 2.482 589 Q HA -0.029 4.311 4.340 -0.000 0.000 0.209 589 Q C 1.007 176.894 176.000 -0.189 0.000 0.961 589 Q CA 0.473 56.202 55.803 -0.123 0.000 0.945 589 Q CB 0.102 28.735 28.738 -0.175 0.000 1.012 589 Q HN 0.266 nan 8.270 nan 0.000 0.515 590 F N 0.755 120.746 119.950 0.069 0.000 2.569 590 F HA 0.058 4.585 4.527 -0.000 0.000 0.295 590 F C 1.071 176.904 175.800 0.055 0.000 1.115 590 F CA 0.019 58.055 58.000 0.060 0.000 1.450 590 F CB 0.241 39.268 39.000 0.046 0.000 1.107 590 F HN 0.000 nan 8.300 nan 0.000 0.563 591 E N 0.713 121.029 120.200 0.193 0.000 2.558 591 E HA 0.135 4.485 4.350 -0.000 0.000 0.255 591 E C 1.107 177.773 176.600 0.111 0.000 0.968 591 E CA 0.721 57.195 56.400 0.122 0.000 0.939 591 E CB 0.133 29.877 29.700 0.072 0.000 0.921 591 E HN 0.499 nan 8.360 nan 0.000 0.477 592 G N 4.466 113.325 108.800 0.097 0.000 2.198 592 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.260 592 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.260 592 G C 0.240 175.198 174.900 0.096 0.000 1.025 592 G CA 0.619 45.770 45.100 0.085 0.000 0.769 592 G HN 0.904 nan 8.290 nan 0.000 0.507 593 E N -2.451 117.815 120.200 0.111 0.000 2.539 593 E HA -0.350 4.000 4.350 -0.000 0.000 0.253 593 E C 1.034 177.663 176.600 0.050 0.000 1.145 593 E CA 0.959 57.413 56.400 0.090 0.000 0.738 593 E CB -1.136 28.598 29.700 0.056 0.000 1.308 593 E HN 0.955 nan 8.360 nan 0.000 0.409 594 H N 0.100 119.163 119.070 -0.012 0.000 2.387 594 H HA -0.124 4.432 4.556 -0.000 0.000 0.299 594 H C 2.004 177.285 175.328 -0.078 0.000 1.099 594 H CA 1.951 57.974 56.048 -0.041 0.000 1.315 594 H CB 0.025 29.763 29.762 -0.041 0.000 1.380 594 H HN 0.298 nan 8.280 nan 0.000 0.513 595 L N 0.185 121.338 121.223 -0.117 0.000 2.021 595 L HA -0.228 4.112 4.340 -0.000 0.000 0.215 595 L C 2.290 179.045 176.870 -0.193 0.000 1.074 595 L CA 2.476 57.191 54.840 -0.209 0.000 0.760 595 L CB -1.219 40.619 42.059 -0.368 0.000 0.889 595 L HN 0.367 nan 8.230 nan 0.000 0.433 596 T N -0.495 113.979 114.554 -0.132 0.000 2.665 596 T HA -0.234 4.116 4.350 -0.000 0.000 0.268 596 T C 2.006 176.620 174.700 -0.143 0.000 1.035 596 T CA 1.889 63.926 62.100 -0.104 0.000 1.151 596 T CB -0.212 68.622 68.868 -0.056 0.000 0.862 596 T HN 0.373 nan 8.240 nan 0.000 0.438 597 R N 0.589 120.968 120.500 -0.202 0.000 2.075 597 R HA 0.078 4.418 4.340 -0.000 0.000 0.232 597 R C 2.793 178.942 176.300 -0.252 0.000 1.126 597 R CA 1.194 57.165 56.100 -0.215 0.000 0.963 597 R CB -0.397 29.766 30.300 -0.229 0.000 0.858 597 R HN 0.356 nan 8.270 nan 0.000 0.435 598 A N 0.557 123.150 122.820 -0.378 0.000 1.969 598 A HA -0.079 4.241 4.320 -0.000 0.000 0.218 598 A C 2.290 179.780 177.584 -0.155 0.000 1.169 598 A CA 1.109 52.978 52.037 -0.279 0.000 0.635 598 A CB -0.293 18.537 19.000 -0.284 0.000 0.810 598 A HN 0.099 nan 8.150 nan 0.000 0.445 599 V N 0.421 120.248 119.914 -0.144 0.000 2.323 599 V HA -0.211 3.909 4.120 -0.000 0.000 0.244 599 V C 2.184 178.222 176.094 -0.093 0.000 1.041 599 V CA 2.179 64.417 62.300 -0.104 0.000 1.025 599 V CB -0.855 30.914 31.823 -0.091 0.000 0.656 599 V HN 0.452 nan 8.190 nan 0.000 0.451 600 D N -0.055 120.288 120.400 -0.095 0.000 2.116 600 D HA -0.225 4.415 4.640 -0.000 0.000 0.193 600 D C 2.293 178.547 176.300 -0.076 0.000 0.998 600 D CA 1.730 55.683 54.000 -0.079 0.000 0.836 600 D CB -0.280 40.474 40.800 -0.076 0.000 0.951 600 D HN 0.329 nan 8.370 nan 0.000 0.449 601 R N 0.266 120.714 120.500 -0.086 0.000 2.075 601 R HA -0.053 4.287 4.340 -0.000 0.000 0.232 601 R C 2.064 178.319 176.300 -0.075 0.000 1.126 601 R CA 1.468 57.524 56.100 -0.074 0.000 0.963 601 R CB -0.144 30.110 30.300 -0.076 0.000 0.858 601 R HN 0.135 nan 8.270 nan 0.000 0.435 602 A N 0.785 123.554 122.820 -0.086 0.000 1.898 602 A HA -0.069 4.251 4.320 -0.000 0.000 0.216 602 A C 2.142 179.672 177.584 -0.090 0.000 1.181 602 A CA 1.038 53.018 52.037 -0.095 0.000 0.620 602 A CB -0.422 18.516 19.000 -0.103 0.000 0.819 602 A HN 0.330 nan 8.150 nan 0.000 0.442 603 L N -0.817 120.359 121.223 -0.079 0.000 2.093 603 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 603 L C 3.033 179.865 176.870 -0.063 0.000 1.085 603 L CA 0.999 55.797 54.840 -0.070 0.000 0.755 603 L CB -0.539 41.483 42.059 -0.062 0.000 0.904 603 L HN 0.408 nan 8.230 nan 0.000 0.435 604 A N 0.162 122.946 122.820 -0.060 0.000 1.930 604 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 604 A C 2.392 179.945 177.584 -0.052 0.000 1.175 604 A CA 1.275 53.282 52.037 -0.051 0.000 0.627 604 A CB -0.381 18.590 19.000 -0.047 0.000 0.815 604 A HN 0.313 nan 8.150 nan 0.000 0.443 605 R N -0.065 120.398 120.500 -0.061 0.000 2.119 605 R HA -0.057 4.283 4.340 -0.000 0.000 0.222 605 R C 2.347 178.606 176.300 -0.069 0.000 1.088 605 R CA 1.520 57.583 56.100 -0.062 0.000 0.984 605 R CB -0.119 30.139 30.300 -0.070 0.000 0.884 605 R HN 0.700 nan 8.270 nan 0.000 0.447 606 S N -1.823 113.830 115.700 -0.078 0.000 2.497 606 S HA 0.175 4.645 4.470 -0.000 0.000 0.221 606 S C 1.520 176.079 174.600 -0.069 0.000 1.037 606 S CA 0.349 58.498 58.200 -0.086 0.000 0.920 606 S CB 0.965 64.100 63.200 -0.108 0.000 0.800 606 S HN 0.407 nan 8.310 nan 0.000 0.505 607 G N 0.981 109.745 108.800 -0.059 0.000 2.159 607 G HA2 -0.233 3.726 3.960 -0.000 0.000 0.256 607 G HA3 -0.233 3.726 3.960 -0.000 0.000 0.256 607 G C -0.093 174.780 174.900 -0.046 0.000 0.977 607 G CA 0.179 45.250 45.100 -0.047 0.000 0.652 607 G HN 0.661 nan 8.290 nan 0.000 0.531 608 L N 1.440 122.630 121.223 -0.055 0.000 2.499 608 L HA 0.466 4.806 4.340 -0.000 0.000 0.273 608 L C 1.154 177.998 176.870 -0.043 0.000 1.195 608 L CA -0.038 54.772 54.840 -0.051 0.000 0.882 608 L CB 0.277 42.297 42.059 -0.064 0.000 1.133 608 L HN 0.295 nan 8.230 nan 0.000 0.483 609 R N 6.816 127.296 120.500 -0.034 0.000 2.489 609 R HA 0.098 4.438 4.340 -0.000 0.000 0.287 609 R C -1.424 174.853 176.300 -0.037 0.000 1.053 609 R CA -1.036 55.045 56.100 -0.032 0.000 1.036 609 R CB 0.280 30.566 30.300 -0.024 0.000 0.966 609 R HN 0.573 nan 8.270 nan 0.000 0.432 610 P HA -0.197 nan 4.420 nan 0.000 0.218 610 P C 0.507 177.778 177.300 -0.049 0.000 1.148 610 P CA 1.238 64.311 63.100 -0.046 0.000 0.822 610 P CB 0.206 31.878 31.700 -0.046 0.000 0.784 611 D N -0.863 119.510 120.400 -0.045 0.000 2.203 611 D HA -0.158 4.482 4.640 -0.000 0.000 0.199 611 D C 1.069 177.341 176.300 -0.047 0.000 0.997 611 D CA 1.012 54.983 54.000 -0.048 0.000 0.863 611 D CB -0.434 40.345 40.800 -0.035 0.000 0.928 611 D HN 0.134 nan 8.370 nan 0.000 0.458 612 C N -0.371 118.908 119.300 -0.035 0.000 2.697 612 C HA 0.388 4.847 4.460 -0.000 0.000 0.267 612 C C 0.429 175.404 174.990 -0.025 0.000 1.278 612 C CA -0.816 58.188 59.018 -0.023 0.000 1.708 612 C CB -1.245 26.488 27.740 -0.012 0.000 1.860 612 C HN 0.250 nan 8.230 nan 0.000 0.589 613 L N 1.490 122.691 121.223 -0.037 0.000 2.341 613 L HA 0.602 4.942 4.340 -0.000 0.000 0.278 613 L C -0.515 176.334 176.870 -0.035 0.000 1.005 613 L CA -0.143 54.678 54.840 -0.032 0.000 0.818 613 L CB 1.091 43.126 42.059 -0.040 0.000 1.259 613 L HN 0.232 nan 8.230 nan 0.000 0.418 614 E N 4.475 124.667 120.200 -0.013 0.000 2.212 614 E HA 0.620 4.970 4.350 -0.000 0.000 0.268 614 E C -1.780 174.842 176.600 0.037 0.000 0.902 614 E CA -0.708 55.694 56.400 0.003 0.000 0.779 614 E CB 1.518 31.232 29.700 0.022 0.000 1.172 614 E HN 0.735 nan 8.360 nan 0.000 0.409 615 L N 3.379 124.641 121.223 0.064 0.000 2.322 615 L HA 0.449 4.789 4.340 -0.000 0.000 0.281 615 L C -0.485 176.475 176.870 0.152 0.000 1.014 615 L CA -0.747 54.146 54.840 0.088 0.000 0.815 615 L CB 1.790 43.893 42.059 0.073 0.000 1.247 615 L HN 0.590 nan 8.230 nan 0.000 0.421 616 E N 4.451 124.733 120.200 0.137 0.000 2.151 616 E HA 0.590 4.940 4.350 -0.000 0.000 0.275 616 E C -1.095 175.605 176.600 0.167 0.000 0.936 616 E CA -0.491 56.003 56.400 0.156 0.000 0.777 616 E CB 2.468 32.237 29.700 0.114 0.000 1.108 616 E HN 0.374 nan 8.360 nan 0.000 0.401 617 I N 1.370 122.066 120.570 0.209 0.000 2.608 617 I HA 0.158 4.328 4.170 -0.000 0.000 0.295 617 I C 0.420 176.613 176.117 0.127 0.000 1.049 617 I CA -0.651 60.776 61.300 0.212 0.000 1.063 617 I CB 2.276 40.490 38.000 0.357 0.000 1.248 617 I HN 0.365 nan 8.210 nan 0.000 0.424 618 T N 2.658 117.278 114.554 0.110 0.000 2.926 618 T HA -0.012 4.338 4.350 -0.000 0.000 0.307 618 T C 1.255 175.974 174.700 0.031 0.000 1.059 618 T CA 0.217 62.357 62.100 0.067 0.000 1.122 618 T CB 0.610 69.513 68.868 0.059 0.000 0.972 618 T HN 0.815 nan 8.240 nan 0.000 0.545 619 E N 2.595 122.800 120.200 0.009 0.000 2.114 619 E HA -0.254 4.096 4.350 -0.000 0.000 0.199 619 E C 1.318 177.909 176.600 -0.015 0.000 1.008 619 E CA 1.428 57.807 56.400 -0.036 0.000 0.810 619 E CB -0.046 29.563 29.700 -0.152 0.000 0.739 619 E HN 0.567 nan 8.360 nan 0.000 0.456 620 N N 0.634 119.348 118.700 0.023 0.000 2.609 620 N HA -0.059 4.680 4.740 -0.000 0.000 0.190 620 N C 0.503 176.044 175.510 0.052 0.000 1.157 620 N CA 0.151 53.238 53.050 0.062 0.000 0.918 620 N CB -0.129 38.407 38.487 0.081 0.000 0.978 620 N HN 0.067 nan 8.380 nan 0.000 0.448 627 D N 0.583 120.961 120.400 -0.036 0.000 2.204 627 D HA -0.238 4.402 4.640 -0.000 0.000 0.189 627 D C 1.743 178.027 176.300 -0.028 0.000 1.006 627 D CA 2.478 56.461 54.000 -0.029 0.000 0.855 627 D CB -0.131 40.663 40.800 -0.009 0.000 0.946 627 D HN 0.887 nan 8.370 nan 0.000 0.448 628 E N 0.114 120.307 120.200 -0.010 0.000 2.113 628 E HA -0.232 4.118 4.350 -0.000 0.000 0.210 628 E C 2.109 178.715 176.600 0.010 0.000 1.040 628 E CA 2.138 58.548 56.400 0.016 0.000 0.847 628 E CB -0.126 29.596 29.700 0.035 0.000 0.755 628 E HN 0.122 nan 8.360 nan 0.000 0.459 629 V N 0.365 120.226 119.914 -0.088 0.000 2.379 629 V HA -0.161 3.959 4.120 -0.000 0.000 0.245 629 V C 2.540 178.530 176.094 -0.172 0.000 1.044 629 V CA 2.011 64.155 62.300 -0.259 0.000 1.036 629 V CB -0.556 30.944 31.823 -0.538 0.000 0.664 629 V HN 0.255 nan 8.190 nan 0.000 0.453 630 R N -0.316 120.099 120.500 -0.141 0.000 2.152 630 R HA -0.126 4.214 4.340 -0.000 0.000 0.232 630 R C 2.342 178.603 176.300 -0.066 0.000 1.117 630 R CA 1.773 57.800 56.100 -0.122 0.000 0.981 630 R CB -0.329 29.899 30.300 -0.119 0.000 0.870 630 R HN 0.524 nan 8.270 nan 0.000 0.451 631 T N -0.416 114.120 114.554 -0.030 0.000 2.812 631 T HA -0.124 4.225 4.350 -0.000 0.000 0.264 631 T C 1.938 176.650 174.700 0.020 0.000 1.042 631 T CA 0.966 63.063 62.100 -0.004 0.000 1.140 631 T CB -0.223 68.649 68.868 0.007 0.000 0.870 631 T HN 0.338 nan 8.240 nan 0.000 0.445 632 C N 1.169 120.515 119.300 0.076 0.000 2.432 632 C HA 0.030 4.490 4.460 -0.000 0.000 0.277 632 C C 2.702 177.736 174.990 0.074 0.000 1.249 632 C CA 0.486 59.578 59.018 0.124 0.000 1.725 632 C CB -1.348 26.580 27.740 0.313 0.000 2.028 632 C HN 0.520 nan 8.230 nan 0.000 0.477 633 L N 0.489 121.741 121.223 0.048 0.000 2.017 633 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 633 L C 2.300 179.116 176.870 -0.089 0.000 1.073 633 L CA 1.574 56.380 54.840 -0.056 0.000 0.745 633 L CB -0.920 41.040 42.059 -0.165 0.000 0.894 633 L HN 0.299 nan 8.230 nan 0.000 0.432 634 D N 0.339 120.696 120.400 -0.071 0.000 2.117 634 D HA -0.138 4.502 4.640 -0.000 0.000 0.197 634 D C 2.253 178.526 176.300 -0.046 0.000 0.987 634 D CA 1.468 55.431 54.000 -0.062 0.000 0.829 634 D CB -0.100 40.671 40.800 -0.048 0.000 0.961 634 D HN 0.287 nan 8.370 nan 0.000 0.460 635 A N 0.786 123.587 122.820 -0.030 0.000 1.892 635 A HA -0.176 4.144 4.320 -0.000 0.000 0.218 635 A C 2.397 179.960 177.584 -0.036 0.000 1.188 635 A CA 1.220 53.241 52.037 -0.027 0.000 0.631 635 A CB -0.897 18.094 19.000 -0.015 0.000 0.822 635 A HN 0.227 nan 8.150 nan 0.000 0.447 636 L N -1.147 120.053 121.223 -0.038 0.000 2.027 636 L HA -0.205 4.135 4.340 -0.000 0.000 0.206 636 L C 3.345 180.178 176.870 -0.061 0.000 1.074 636 L CA 1.515 56.326 54.840 -0.047 0.000 0.745 636 L CB -0.853 41.182 42.059 -0.041 0.000 0.898 636 L HN 0.536 nan 8.230 nan 0.000 0.433 637 R N 0.561 121.016 120.500 -0.075 0.000 2.103 637 R HA -0.129 4.211 4.340 -0.000 0.000 0.242 637 R C 2.312 178.578 176.300 -0.057 0.000 1.142 637 R CA 1.792 57.846 56.100 -0.076 0.000 0.960 637 R CB -1.772 28.476 30.300 -0.087 0.000 0.858 637 R HN 0.513 nan 8.270 nan 0.000 0.439 638 A N 0.636 123.427 122.820 -0.048 0.000 1.972 638 A HA -0.098 4.221 4.320 -0.000 0.000 0.219 638 A C 2.355 179.916 177.584 -0.037 0.000 1.169 638 A CA 1.764 53.779 52.037 -0.037 0.000 0.635 638 A CB -0.392 18.589 19.000 -0.031 0.000 0.810 638 A HN 0.524 nan 8.150 nan 0.000 0.446 639 R N -0.950 119.525 120.500 -0.041 0.000 2.120 639 R HA 0.030 4.370 4.340 -0.000 0.000 0.234 639 R C 1.375 177.648 176.300 -0.045 0.000 1.123 639 R CA 1.541 57.615 56.100 -0.042 0.000 0.975 639 R CB -0.400 29.873 30.300 -0.046 0.000 0.866 639 R HN 0.901 nan 8.270 nan 0.000 0.446 640 G N -1.680 107.089 108.800 -0.052 0.000 2.184 640 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.206 640 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.206 640 G C -0.370 174.486 174.900 -0.073 0.000 0.995 640 G CA -0.001 45.065 45.100 -0.058 0.000 0.651 640 G HN 0.198 nan 8.290 nan 0.000 0.511 641 V N 2.264 122.135 119.914 -0.071 0.000 2.446 641 V HA 0.274 4.394 4.120 -0.000 0.000 0.276 641 V C 1.352 177.386 176.094 -0.100 0.000 1.030 641 V CA -0.009 62.245 62.300 -0.076 0.000 1.033 641 V CB 0.687 32.475 31.823 -0.059 0.000 0.993 641 V HN 0.388 nan 8.190 nan 0.000 0.477 642 R N 4.564 124.980 120.500 -0.140 0.000 2.543 642 R HA 0.539 4.878 4.340 -0.000 0.000 0.277 642 R C -0.803 175.462 176.300 -0.059 0.000 1.074 642 R CA -0.304 55.660 56.100 -0.227 0.000 1.076 642 R CB 0.571 30.565 30.300 -0.510 0.000 0.993 642 R HN 0.579 nan 8.270 nan 0.000 0.459 643 L N 1.873 123.130 121.223 0.057 0.000 2.365 643 L HA 0.707 5.047 4.340 -0.000 0.000 0.273 643 L C -0.403 176.759 176.870 0.486 0.000 1.000 643 L CA -0.767 54.197 54.840 0.206 0.000 0.819 643 L CB 2.084 44.135 42.059 -0.015 0.000 1.284 643 L HN 0.646 nan 8.230 nan 0.000 0.418 644 A N 3.092 126.186 122.820 0.458 0.000 2.454 644 A HA 0.814 5.134 4.320 -0.000 0.000 0.302 644 A C -1.108 176.627 177.584 0.251 0.000 1.079 644 A CA -0.558 51.691 52.037 0.352 0.000 0.731 644 A CB 1.474 20.595 19.000 0.202 0.000 1.299 644 A HN 0.650 nan 8.150 nan 0.000 0.413 645 L N 2.052 123.294 121.223 0.032 0.000 2.265 645 L HA 0.311 4.651 4.340 -0.000 0.000 0.288 645 L C -0.451 176.471 176.870 0.087 0.000 1.058 645 L CA -0.503 54.295 54.840 -0.069 0.000 0.809 645 L CB 1.023 42.995 42.059 -0.146 0.000 1.179 645 L HN 0.685 nan 8.230 nan 0.000 0.429 646 D N 2.546 123.006 120.400 0.099 0.000 2.277 646 D HA 0.121 4.761 4.640 -0.000 0.000 0.250 646 D C 0.132 176.504 176.300 0.120 0.000 1.032 646 D CA 0.020 54.087 54.000 0.111 0.000 0.947 646 D CB 1.223 42.078 40.800 0.090 0.000 1.159 646 D HN 0.524 nan 8.370 nan 0.000 0.460 647 D N 0.717 121.187 120.400 0.115 0.000 3.041 647 D HA -0.271 4.369 4.640 -0.000 0.000 0.220 647 D C -0.015 176.362 176.300 0.129 0.000 1.157 647 D CA 0.370 54.421 54.000 0.084 0.000 0.876 647 D CB -1.815 39.002 40.800 0.029 0.000 1.107 647 D HN 0.288 nan 8.370 nan 0.000 0.422 648 F N 0.838 120.823 119.950 0.059 0.000 2.572 648 F HA 0.319 4.846 4.527 -0.000 0.000 0.370 648 F C 1.837 177.728 175.800 0.151 0.000 1.103 648 F CA 2.285 60.319 58.000 0.055 0.000 1.286 648 F CB 0.690 39.701 39.000 0.017 0.000 1.105 648 F HN 0.203 nan 8.300 nan 0.000 0.583 649 G N 2.453 111.015 108.800 -0.398 0.000 2.234 649 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.235 649 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.235 649 G C 0.873 175.802 174.900 0.049 0.000 0.997 649 G CA 0.499 45.494 45.100 -0.176 0.000 0.623 649 G HN 1.051 nan 8.290 nan 0.000 0.514 650 T N -1.454 113.135 114.554 0.059 0.000 3.044 650 T HA 0.552 4.902 4.350 -0.000 0.000 0.250 650 T C 1.533 176.136 174.700 -0.161 0.000 1.081 650 T CA 1.319 63.420 62.100 0.002 0.000 1.040 650 T CB 0.764 69.611 68.868 -0.036 0.000 0.962 650 T HN 1.331 nan 8.240 nan 0.000 0.506 651 G N -0.213 108.422 108.800 -0.275 0.000 3.194 651 G HA2 0.633 4.593 3.960 -0.000 0.000 0.160 651 G HA3 0.633 4.593 3.960 -0.000 0.000 0.160 651 G C -1.519 173.021 174.900 -0.600 0.000 1.267 651 G CA -1.061 43.876 45.100 -0.272 0.000 0.962 651 G HN 0.339 nan 8.290 nan 0.000 0.612 652 Y N -0.976 119.225 120.300 -0.166 0.000 2.504 652 Y HA 0.640 5.189 4.550 -0.000 0.000 0.344 652 Y C -0.073 175.763 175.900 -0.106 0.000 1.023 652 Y CA -0.624 57.399 58.100 -0.127 0.000 1.020 652 Y CB 2.759 41.179 38.460 -0.066 0.000 1.282 652 Y HN 0.429 nan 8.280 nan 0.000 0.454 653 S N 0.876 116.615 115.700 0.064 0.000 2.549 653 S HA 0.487 4.957 4.470 -0.000 0.000 0.280 653 S C -1.089 173.563 174.600 0.086 0.000 1.109 653 S CA -0.970 57.282 58.200 0.085 0.000 0.905 653 S CB 1.910 65.166 63.200 0.095 0.000 1.081 653 S HN 0.536 nan 8.310 nan 0.000 0.477 654 S N 2.005 117.757 115.700 0.087 0.000 2.457 654 S HA 0.390 4.860 4.470 -0.000 0.000 0.289 654 S C 0.898 175.522 174.600 0.040 0.000 1.163 654 S CA -0.680 57.502 58.200 -0.031 0.000 1.078 654 S CB 0.279 63.282 63.200 -0.329 0.000 0.987 654 S HN 0.543 nan 8.310 nan 0.000 0.482 655 L N 5.132 126.367 121.223 0.020 0.000 2.046 655 L HA -0.069 4.271 4.340 -0.000 0.000 0.208 655 L C 2.908 179.813 176.870 0.059 0.000 1.077 655 L CA 2.269 57.140 54.840 0.052 0.000 0.747 655 L CB -0.841 41.237 42.059 0.031 0.000 0.896 655 L HN 0.930 nan 8.230 nan 0.000 0.432 656 S N -1.881 113.824 115.700 0.009 0.000 2.368 656 S HA -0.229 4.240 4.470 -0.000 0.000 0.225 656 S C 2.093 176.790 174.600 0.162 0.000 1.030 656 S CA 0.946 59.169 58.200 0.037 0.000 0.999 656 S CB -0.836 62.351 63.200 -0.021 0.000 0.844 656 S HN 0.296 nan 8.310 nan 0.000 0.459 657 Y N 2.148 122.490 120.300 0.070 0.000 2.070 657 Y HA 0.026 4.576 4.550 -0.000 0.000 0.280 657 Y C 2.489 178.464 175.900 0.125 0.000 1.148 657 Y CA 0.332 58.489 58.100 0.095 0.000 1.125 657 Y CB -1.284 37.238 38.460 0.103 0.000 0.975 657 Y HN 0.218 nan 8.280 nan 0.000 0.492 658 L N -0.918 120.487 121.223 0.302 0.000 2.089 658 L HA -0.296 4.044 4.340 -0.000 0.000 0.213 658 L C 2.664 179.640 176.870 0.176 0.000 1.079 658 L CA 1.899 56.875 54.840 0.228 0.000 0.758 658 L CB -0.674 41.486 42.059 0.167 0.000 0.891 658 L HN 0.186 nan 8.230 nan 0.000 0.433 659 S N -1.291 114.496 115.700 0.145 0.000 2.428 659 S HA -0.162 4.308 4.470 -0.000 0.000 0.230 659 S C 1.853 176.521 174.600 0.113 0.000 1.014 659 S CA 1.200 59.465 58.200 0.109 0.000 0.957 659 S CB 0.100 63.349 63.200 0.082 0.000 0.784 659 S HN 0.483 nan 8.310 nan 0.000 0.499 660 Q N -0.419 119.469 119.800 0.146 0.000 2.390 660 Q HA 0.350 4.690 4.340 -0.000 0.000 0.216 660 Q C 0.059 176.113 176.000 0.090 0.000 0.916 660 Q CA -0.034 55.840 55.803 0.118 0.000 0.911 660 Q CB 0.294 29.117 28.738 0.142 0.000 1.035 660 Q HN 0.429 nan 8.270 nan 0.000 0.541 661 L N 2.841 124.140 121.223 0.127 0.000 2.452 661 L HA 0.106 4.445 4.340 -0.000 0.000 0.267 661 L C -1.726 175.156 176.870 0.021 0.000 1.188 661 L CA -1.319 53.561 54.840 0.067 0.000 0.821 661 L CB 0.294 42.462 42.059 0.182 0.000 1.102 661 L HN 0.031 nan 8.230 nan 0.000 0.470 662 P HA 0.107 nan 4.420 nan 0.000 0.228 662 P C -0.694 176.481 177.300 -0.208 0.000 1.764 662 P CA -0.097 62.912 63.100 -0.152 0.000 0.929 662 P CB -0.416 31.178 31.700 -0.177 0.000 1.675 663 F N 1.829 121.825 119.950 0.077 0.000 2.438 663 F HA 0.119 4.646 4.527 -0.000 0.000 0.360 663 F C 2.292 178.158 175.800 0.111 0.000 1.118 663 F CA -0.266 57.795 58.000 0.102 0.000 1.164 663 F CB 0.390 39.437 39.000 0.078 0.000 1.131 663 F HN 0.183 nan 8.300 nan 0.000 0.527 664 H N 1.718 120.882 119.070 0.157 0.000 2.512 664 H HA 0.293 4.849 4.556 -0.000 0.000 0.279 664 H C 0.458 175.843 175.328 0.095 0.000 0.999 664 H CA 0.875 56.981 56.048 0.097 0.000 1.283 664 H CB 0.243 30.040 29.762 0.058 0.000 1.421 664 H HN 0.584 nan 8.280 nan 0.000 0.554 665 G N 0.542 109.129 108.800 -0.355 0.000 2.684 665 G HA2 0.495 4.455 3.960 -0.000 0.000 0.290 665 G HA3 0.495 4.455 3.960 -0.000 0.000 0.290 665 G C -1.697 173.100 174.900 -0.172 0.000 1.425 665 G CA -0.514 44.349 45.100 -0.396 0.000 0.822 665 G HN 0.393 nan 8.290 nan 0.000 0.482 666 L N -2.666 118.437 121.223 -0.201 0.000 2.359 666 L HA 0.876 5.215 4.340 -0.000 0.000 0.256 666 L C -0.683 176.134 176.870 -0.088 0.000 1.026 666 L CA -1.336 53.382 54.840 -0.203 0.000 0.828 666 L CB 1.968 43.676 42.059 -0.586 0.000 1.406 666 L HN 0.414 nan 8.230 nan 0.000 0.413 667 K N 2.259 122.671 120.400 0.019 0.000 2.425 667 K HA 0.591 4.911 4.320 -0.000 0.000 0.259 667 K C -1.050 175.648 176.600 0.163 0.000 0.978 667 K CA -0.493 55.844 56.287 0.083 0.000 0.883 667 K CB 1.819 34.375 32.500 0.093 0.000 1.110 667 K HN 0.567 nan 8.250 nan 0.000 0.436 668 I N 2.413 123.076 120.570 0.154 0.000 2.587 668 I HA -0.076 4.094 4.170 -0.000 0.000 0.284 668 I C 0.618 176.873 176.117 0.231 0.000 1.134 668 I CA -0.041 61.403 61.300 0.240 0.000 1.410 668 I CB 0.070 38.190 38.000 0.199 0.000 1.392 668 I HN 0.560 nan 8.210 nan 0.000 0.545 669 D N 5.466 126.039 120.400 0.289 0.000 2.472 669 D HA -0.084 4.556 4.640 -0.000 0.000 0.237 669 D C 1.476 177.787 176.300 0.019 0.000 1.141 669 D CA 0.070 54.133 54.000 0.106 0.000 0.875 669 D CB 0.889 41.660 40.800 -0.048 0.000 1.192 669 D HN 0.588 nan 8.370 nan 0.000 0.450 670 Q N 1.798 121.577 119.800 -0.036 0.000 2.197 670 Q HA -0.258 4.082 4.340 -0.000 0.000 0.207 670 Q C 1.608 177.525 176.000 -0.139 0.000 0.984 670 Q CA 1.735 57.509 55.803 -0.049 0.000 0.869 670 Q CB -0.501 28.214 28.738 -0.038 0.000 0.906 670 Q HN 0.490 nan 8.270 nan 0.000 0.426 671 S N -0.070 115.441 115.700 -0.316 0.000 2.419 671 S HA -0.099 4.371 4.470 -0.000 0.000 0.233 671 S C 1.464 175.817 174.600 -0.412 0.000 1.016 671 S CA 0.793 58.739 58.200 -0.423 0.000 0.974 671 S CB -0.412 62.441 63.200 -0.578 0.000 0.786 671 S HN 0.419 nan 8.310 nan 0.000 0.492 672 F N 1.435 121.363 119.950 -0.037 0.000 2.262 672 F HA 0.262 4.788 4.527 -0.000 0.000 0.292 672 F C 2.577 178.350 175.800 -0.044 0.000 1.081 672 F CA -0.124 57.852 58.000 -0.041 0.000 1.355 672 F CB -1.062 37.931 39.000 -0.013 0.000 1.069 672 F HN 0.042 nan 8.300 nan 0.000 0.506 673 V N 0.949 120.945 119.914 0.137 0.000 2.343 673 V HA -0.263 3.857 4.120 -0.000 0.000 0.247 673 V C 2.100 178.206 176.094 0.021 0.000 1.051 673 V CA 1.869 64.216 62.300 0.078 0.000 1.036 673 V CB -0.798 31.078 31.823 0.088 0.000 0.654 673 V HN 0.249 nan 8.190 nan 0.000 0.451 674 R N 0.353 120.851 120.500 -0.003 0.000 2.357 674 R HA -0.042 4.298 4.340 -0.000 0.000 0.202 674 R C 1.768 178.051 176.300 -0.028 0.000 1.047 674 R CA 0.708 56.800 56.100 -0.013 0.000 1.034 674 R CB -0.294 29.989 30.300 -0.029 0.000 0.875 674 R HN 0.431 nan 8.270 nan 0.000 0.473 675 K N 0.766 121.139 120.400 -0.045 0.000 2.358 675 K HA 0.207 4.526 4.320 -0.000 0.000 0.200 675 K C 0.392 177.006 176.600 0.023 0.000 1.030 675 K CA -0.129 56.123 56.287 -0.058 0.000 1.097 675 K CB 0.556 32.913 32.500 -0.238 0.000 0.862 675 K HN 0.220 nan 8.250 nan 0.000 0.534 676 I N -2.267 118.269 120.570 -0.056 0.000 2.676 676 I HA 0.375 4.545 4.170 -0.000 0.000 0.309 676 I C -2.057 173.942 176.117 -0.197 0.000 0.990 676 I CA -2.457 58.729 61.300 -0.191 0.000 1.168 676 I CB 1.527 39.286 38.000 -0.401 0.000 1.343 676 I HN -0.201 nan 8.210 nan 0.000 0.482 677 P HA 0.057 nan 4.420 nan 0.000 0.245 677 P C 1.260 178.505 177.300 -0.092 0.000 1.212 677 P CA 0.624 63.553 63.100 -0.284 0.000 0.774 677 P CB 0.290 31.830 31.700 -0.267 0.000 0.999 678 A N 0.428 123.230 122.820 -0.031 0.000 1.903 678 A HA -0.212 4.108 4.320 -0.000 0.000 0.219 678 A C 0.720 178.257 177.584 -0.078 0.000 1.191 678 A CA 1.503 53.521 52.037 -0.032 0.000 0.638 678 A CB -1.779 17.221 19.000 0.001 0.000 0.823 678 A HN 0.307 nan 8.150 nan 0.000 0.451 679 H N -0.822 118.222 119.070 -0.045 0.000 2.705 679 H HA 0.346 4.902 4.556 -0.000 0.000 0.291 679 H C -1.861 173.449 175.328 -0.030 0.000 1.085 679 H CA -1.764 54.269 56.048 -0.025 0.000 1.357 679 H CB 0.900 30.656 29.762 -0.010 0.000 1.419 679 H HN 0.165 nan 8.280 nan 0.000 0.462 680 P HA -0.166 nan 4.420 nan 0.000 0.219 680 P C 1.690 179.015 177.300 0.043 0.000 1.150 680 P CA 0.995 64.114 63.100 0.033 0.000 0.814 680 P CB 0.470 32.180 31.700 0.016 0.000 0.787 681 S N -0.066 115.672 115.700 0.064 0.000 2.343 681 S HA -0.190 4.280 4.470 -0.000 0.000 0.219 681 S C 1.812 176.434 174.600 0.036 0.000 1.033 681 S CA 1.497 59.726 58.200 0.048 0.000 1.014 681 S CB -0.823 62.414 63.200 0.062 0.000 0.915 681 S HN 0.014 nan 8.310 nan 0.000 0.435 682 E N 0.416 120.660 120.200 0.074 0.000 2.209 682 E HA -0.057 4.293 4.350 -0.000 0.000 0.196 682 E C 2.127 178.741 176.600 0.024 0.000 0.993 682 E CA 1.568 58.020 56.400 0.086 0.000 0.819 682 E CB -0.458 29.325 29.700 0.137 0.000 0.745 682 E HN 0.538 nan 8.360 nan 0.000 0.477 683 T N 0.138 114.693 114.554 0.002 0.000 2.812 683 T HA -0.186 4.164 4.350 -0.000 0.000 0.264 683 T C 1.876 176.600 174.700 0.042 0.000 1.042 683 T CA 1.366 63.446 62.100 -0.034 0.000 1.140 683 T CB -0.184 68.633 68.868 -0.086 0.000 0.870 683 T HN 0.135 nan 8.240 nan 0.000 0.445 684 Q N 0.762 120.577 119.800 0.024 0.000 2.084 684 Q HA -0.016 4.324 4.340 -0.000 0.000 0.202 684 Q C 2.077 178.061 176.000 -0.028 0.000 0.978 684 Q CA 1.384 57.198 55.803 0.018 0.000 0.844 684 Q CB -0.533 28.208 28.738 0.006 0.000 0.898 684 Q HN 0.542 nan 8.270 nan 0.000 0.426 685 I N -0.606 119.906 120.570 -0.096 0.000 2.163 685 I HA -0.304 3.866 4.170 -0.000 0.000 0.243 685 I C 2.093 178.110 176.117 -0.167 0.000 1.085 685 I CA 1.067 62.231 61.300 -0.227 0.000 1.347 685 I CB -0.343 37.350 38.000 -0.511 0.000 1.044 685 I HN 0.103 nan 8.210 nan 0.000 0.408 686 V N 0.357 120.227 119.914 -0.073 0.000 2.332 686 V HA -0.303 3.817 4.120 -0.000 0.000 0.248 686 V C 2.475 178.621 176.094 0.085 0.000 1.055 686 V CA 2.495 64.822 62.300 0.045 0.000 1.038 686 V CB -0.963 30.945 31.823 0.141 0.000 0.651 686 V HN 0.496 nan 8.190 nan 0.000 0.450 687 T N -0.459 114.158 114.554 0.106 0.000 2.746 687 T HA -0.191 4.158 4.350 -0.000 0.000 0.267 687 T C 1.962 176.675 174.700 0.023 0.000 1.039 687 T CA 2.074 64.222 62.100 0.080 0.000 1.142 687 T CB -0.397 68.528 68.868 0.096 0.000 0.866 687 T HN 0.572 nan 8.240 nan 0.000 0.444 688 T N 2.235 116.792 114.554 0.004 0.000 2.708 688 T HA 0.001 4.351 4.350 -0.000 0.000 0.266 688 T C 1.992 176.695 174.700 0.004 0.000 1.037 688 T CA 1.029 63.124 62.100 -0.007 0.000 1.146 688 T CB -0.439 68.412 68.868 -0.029 0.000 0.865 688 T HN 0.323 nan 8.240 nan 0.000 0.435 689 I N 0.717 121.293 120.570 0.010 0.000 2.226 689 I HA -0.130 4.040 4.170 -0.000 0.000 0.245 689 I C 2.279 178.388 176.117 -0.014 0.000 1.100 689 I CA 1.127 62.450 61.300 0.039 0.000 1.374 689 I CB -0.446 37.607 38.000 0.089 0.000 1.057 689 I HN 0.188 nan 8.210 nan 0.000 0.413 690 L N 0.521 121.739 121.223 -0.008 0.000 2.042 690 L HA -0.231 4.109 4.340 -0.000 0.000 0.210 690 L C 2.828 179.675 176.870 -0.039 0.000 1.076 690 L CA 1.451 56.272 54.840 -0.031 0.000 0.749 690 L CB -0.750 41.293 42.059 -0.026 0.000 0.893 690 L HN 0.261 nan 8.230 nan 0.000 0.432 691 A N -0.147 122.658 122.820 -0.026 0.000 1.930 691 A HA -0.188 4.132 4.320 -0.000 0.000 0.217 691 A C 2.202 179.773 177.584 -0.022 0.000 1.175 691 A CA 1.422 53.444 52.037 -0.025 0.000 0.627 691 A CB -0.595 18.395 19.000 -0.016 0.000 0.815 691 A HN 0.323 nan 8.150 nan 0.000 0.443 692 L N -0.002 121.212 121.223 -0.016 0.000 1.989 692 L HA -0.130 4.210 4.340 -0.000 0.000 0.211 692 L C 2.671 179.516 176.870 -0.043 0.000 1.071 692 L CA 2.495 57.328 54.840 -0.012 0.000 0.749 692 L CB -0.787 41.282 42.059 0.018 0.000 0.890 692 L HN 0.329 nan 8.230 nan 0.000 0.431 693 A N -0.250 122.519 122.820 -0.085 0.000 1.883 693 A HA -0.277 4.043 4.320 -0.000 0.000 0.217 693 A C 2.542 180.089 177.584 -0.062 0.000 1.186 693 A CA 2.002 53.977 52.037 -0.105 0.000 0.624 693 A CB -0.770 18.143 19.000 -0.145 0.000 0.822 693 A HN 0.589 nan 8.150 nan 0.000 0.444 694 R N -0.508 119.960 120.500 -0.052 0.000 2.081 694 R HA -0.094 4.246 4.340 -0.000 0.000 0.235 694 R C 2.220 178.504 176.300 -0.026 0.000 1.131 694 R CA 1.756 57.832 56.100 -0.040 0.000 0.960 694 R CB -0.823 29.451 30.300 -0.043 0.000 0.856 694 R HN 0.412 nan 8.270 nan 0.000 0.436 695 G N 0.963 109.750 108.800 -0.021 0.000 2.442 695 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.219 695 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.219 695 G C 1.321 176.220 174.900 -0.003 0.000 1.141 695 G CA 0.710 45.805 45.100 -0.010 0.000 0.763 695 G HN 0.308 nan 8.290 nan 0.000 0.554 696 L N 0.608 121.828 121.223 -0.005 0.000 2.592 696 L HA 0.324 4.664 4.340 -0.000 0.000 0.227 696 L C 1.531 178.406 176.870 0.009 0.000 1.127 696 L CA 0.041 54.886 54.840 0.008 0.000 0.884 696 L CB -0.612 41.455 42.059 0.013 0.000 1.065 696 L HN 0.406 nan 8.230 nan 0.000 0.457 700 V N 1.631 121.576 119.914 0.052 0.000 2.531 700 V HA 0.387 4.506 4.120 -0.000 0.000 0.301 700 V C -0.650 175.532 176.094 0.147 0.000 1.034 700 V CA -0.823 61.494 62.300 0.027 0.000 0.865 700 V CB 1.753 33.563 31.823 -0.023 0.000 0.995 700 V HN 0.435 nan 8.190 nan 0.000 0.424 701 V N 3.945 123.926 119.914 0.111 0.000 2.350 701 V HA 0.623 4.742 4.120 -0.000 0.000 0.276 701 V C 0.671 176.827 176.094 0.103 0.000 1.028 701 V CA -0.557 61.828 62.300 0.142 0.000 0.860 701 V CB 1.504 33.395 31.823 0.113 0.000 0.990 701 V HN 0.979 nan 8.190 nan 0.000 0.453 702 A N 4.802 127.681 122.820 0.099 0.000 2.350 702 A HA 0.417 4.737 4.320 -0.000 0.000 0.293 702 A C 0.328 177.973 177.584 0.101 0.000 1.231 702 A CA -0.301 51.794 52.037 0.097 0.000 0.883 702 A CB -0.121 18.927 19.000 0.081 0.000 1.133 702 A HN 0.843 nan 8.150 nan 0.000 0.533 703 E N 1.126 121.387 120.200 0.102 0.000 2.313 703 E HA 0.452 4.801 4.350 -0.000 0.000 0.272 703 E C 0.877 177.524 176.600 0.077 0.000 1.038 703 E CA 0.409 56.863 56.400 0.089 0.000 0.863 703 E CB 0.963 30.709 29.700 0.077 0.000 1.060 703 E HN 1.215 nan 8.360 nan 0.000 0.402 704 G N 2.753 111.596 108.800 0.072 0.000 2.149 704 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.235 704 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.235 704 G C 0.147 175.087 174.900 0.068 0.000 1.018 704 G CA -0.339 44.794 45.100 0.056 0.000 0.728 704 G HN 0.494 nan 8.290 nan 0.000 0.508 705 I N 0.447 121.073 120.570 0.094 0.000 2.581 705 I HA 0.148 4.318 4.170 -0.000 0.000 0.285 705 I C 1.304 177.483 176.117 0.104 0.000 1.129 705 I CA 0.474 61.843 61.300 0.114 0.000 1.397 705 I CB 0.650 38.749 38.000 0.165 0.000 1.399 705 I HN 0.271 nan 8.210 nan 0.000 0.537 706 E N 3.056 123.305 120.200 0.082 0.000 2.465 706 E HA 0.046 4.396 4.350 -0.000 0.000 0.209 706 E C 0.231 176.868 176.600 0.061 0.000 0.951 706 E CA 0.194 56.632 56.400 0.063 0.000 0.997 706 E CB 0.805 30.531 29.700 0.042 0.000 1.025 706 E HN 0.780 nan 8.360 nan 0.000 0.500 707 T N -3.535 111.064 114.554 0.075 0.000 2.896 707 T HA 0.593 4.943 4.350 -0.000 0.000 0.297 707 T C 0.894 175.649 174.700 0.092 0.000 1.108 707 T CA -0.321 61.818 62.100 0.064 0.000 1.004 707 T CB 1.873 70.771 68.868 0.051 0.000 1.159 707 T HN -0.102 nan 8.240 nan 0.000 0.499 708 A N 0.693 123.548 122.820 0.058 0.000 1.908 708 A HA -0.128 4.192 4.320 -0.000 0.000 0.218 708 A C 2.299 179.958 177.584 0.125 0.000 1.181 708 A CA 2.147 54.217 52.037 0.055 0.000 0.627 708 A CB -1.145 17.854 19.000 -0.001 0.000 0.818 708 A HN 0.988 nan 8.150 nan 0.000 0.445 709 Q N -0.653 119.208 119.800 0.103 0.000 2.124 709 Q HA -0.261 4.079 4.340 -0.000 0.000 0.202 709 Q C 2.146 178.249 176.000 0.171 0.000 0.977 709 Q CA 1.849 57.725 55.803 0.121 0.000 0.850 709 Q CB -0.188 28.598 28.738 0.080 0.000 0.901 709 Q HN 0.797 nan 8.270 nan 0.000 0.429 710 Q N -0.784 119.104 119.800 0.146 0.000 2.050 710 Q HA -0.211 4.129 4.340 -0.000 0.000 0.202 710 Q C 1.814 177.962 176.000 0.246 0.000 0.980 710 Q CA 1.749 57.645 55.803 0.155 0.000 0.840 710 Q CB -0.278 28.520 28.738 0.101 0.000 0.898 710 Q HN 0.507 nan 8.270 nan 0.000 0.424 711 Y N 0.632 120.994 120.300 0.105 0.000 2.128 711 Y HA -0.301 4.249 4.550 -0.000 0.000 0.284 711 Y C 2.217 178.175 175.900 0.096 0.000 1.154 711 Y CA 1.450 59.606 58.100 0.093 0.000 1.149 711 Y CB -0.144 38.355 38.460 0.065 0.000 0.976 711 Y HN 0.129 nan 8.280 nan 0.000 0.505 712 A N -0.443 122.588 122.820 0.352 0.000 1.930 712 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 712 A C 2.091 179.770 177.584 0.159 0.000 1.175 712 A CA 1.297 53.472 52.037 0.230 0.000 0.627 712 A CB -1.421 17.688 19.000 0.182 0.000 0.815 712 A HN 0.673 nan 8.150 nan 0.000 0.443 713 F N 0.454 120.437 119.950 0.055 0.000 2.126 713 F HA -0.158 4.369 4.527 -0.000 0.000 0.299 713 F C 1.783 177.580 175.800 -0.004 0.000 1.096 713 F CA 1.893 59.909 58.000 0.026 0.000 1.255 713 F CB -0.119 38.902 39.000 0.035 0.000 0.997 713 F HN 0.151 nan 8.300 nan 0.000 0.479 714 L N -0.429 120.879 121.223 0.142 0.000 2.127 714 L HA -0.049 4.291 4.340 -0.000 0.000 0.203 714 L C 2.637 179.428 176.870 -0.131 0.000 1.080 714 L CA 0.975 55.816 54.840 0.003 0.000 0.768 714 L CB -0.746 41.342 42.059 0.048 0.000 0.924 714 L HN -0.021 nan 8.230 nan 0.000 0.444 715 R N 0.521 120.933 120.500 -0.145 0.000 2.094 715 R HA -0.213 4.127 4.340 -0.000 0.000 0.239 715 R C 1.729 177.953 176.300 -0.127 0.000 1.137 715 R CA 2.209 58.215 56.100 -0.157 0.000 0.943 715 R CB -0.246 29.992 30.300 -0.104 0.000 0.850 715 R HN 0.305 nan 8.270 nan 0.000 0.433 716 D N -0.258 120.071 120.400 -0.118 0.000 2.263 716 D HA -0.105 4.535 4.640 -0.000 0.000 0.208 716 D C 1.196 177.387 176.300 -0.180 0.000 0.971 716 D CA 1.048 54.969 54.000 -0.131 0.000 0.867 716 D CB -0.024 40.703 40.800 -0.122 0.000 0.929 716 D HN 0.233 nan 8.370 nan 0.000 0.492 717 R N -0.722 119.633 120.500 -0.242 0.000 2.388 717 R HA 0.275 4.615 4.340 -0.000 0.000 0.247 717 R C 1.031 177.232 176.300 -0.165 0.000 0.931 717 R CA 0.342 56.299 56.100 -0.239 0.000 1.082 717 R CB 0.549 30.631 30.300 -0.365 0.000 1.135 717 R HN 0.090 nan 8.270 nan 0.000 0.525 718 G N 0.720 109.431 108.800 -0.148 0.000 2.148 718 G HA2 -0.324 3.635 3.960 -0.000 0.000 0.254 718 G HA3 -0.324 3.635 3.960 -0.000 0.000 0.254 718 G C 0.242 175.055 174.900 -0.144 0.000 0.981 718 G CA 0.126 45.146 45.100 -0.133 0.000 0.670 718 G HN 0.462 nan 8.290 nan 0.000 0.528 719 C N 0.756 119.970 119.300 -0.143 0.000 2.651 719 C HA 0.496 4.956 4.460 -0.000 0.000 0.410 719 C C 1.934 176.797 174.990 -0.213 0.000 1.372 719 C CA 0.652 59.590 59.018 -0.133 0.000 1.707 719 C CB -0.209 27.480 27.740 -0.084 0.000 2.501 719 C HN 0.614 nan 8.230 nan 0.000 0.598 720 E N 2.634 122.665 120.200 -0.282 0.000 2.076 720 E HA 0.089 4.439 4.350 -0.000 0.000 0.190 720 E C -0.285 175.855 176.600 -0.766 0.000 0.979 720 E CA 1.249 57.280 56.400 -0.615 0.000 0.807 720 E CB 0.193 29.382 29.700 -0.853 0.000 0.761 720 E HN 0.741 nan 8.360 nan 0.000 0.454 721 F N -0.948 118.973 119.950 -0.049 0.000 2.561 721 F HA 0.648 5.175 4.527 -0.000 0.000 0.321 721 F C 0.517 176.295 175.800 -0.036 0.000 1.065 721 F CA -0.930 57.053 58.000 -0.028 0.000 0.934 721 F CB 2.124 41.129 39.000 0.008 0.000 1.215 721 F HN -0.174 nan 8.300 nan 0.000 0.471 722 G N 0.441 109.352 108.800 0.185 0.000 2.672 722 G HA2 0.615 4.575 3.960 -0.000 0.000 0.292 722 G HA3 0.615 4.575 3.960 -0.000 0.000 0.292 722 G C -2.289 172.703 174.900 0.154 0.000 1.375 722 G CA -0.721 44.447 45.100 0.114 0.000 0.890 722 G HN 0.634 nan 8.290 nan 0.000 0.476 723 Q N -0.453 119.430 119.800 0.139 0.000 2.295 723 Q HA 0.586 4.926 4.340 -0.000 0.000 0.268 723 Q C -0.646 175.432 176.000 0.129 0.000 1.010 723 Q CA -0.430 55.458 55.803 0.141 0.000 0.856 723 Q CB 2.068 30.883 28.738 0.128 0.000 1.349 723 Q HN 1.633 nan 8.270 nan 0.000 0.412 724 G N 2.011 110.890 108.800 0.131 0.000 2.328 724 G HA2 0.036 3.996 3.960 -0.000 0.000 0.299 724 G HA3 0.036 3.996 3.960 -0.000 0.000 0.299 724 G C -0.407 174.556 174.900 0.105 0.000 1.435 724 G CA -0.656 44.510 45.100 0.110 0.000 0.865 724 G HN 0.550 nan 8.290 nan 0.000 0.601 725 N N -0.947 117.804 118.700 0.085 0.000 2.258 725 N HA -0.089 4.651 4.740 -0.000 0.000 0.187 725 N C 1.546 177.096 175.510 0.067 0.000 1.012 725 N CA 0.837 53.931 53.050 0.072 0.000 0.870 725 N CB -0.416 38.105 38.487 0.057 0.000 0.977 725 N HN 0.562 nan 8.380 nan 0.000 0.434 729 T N 2.688 117.302 114.554 0.101 0.000 2.788 729 T HA 0.613 4.963 4.350 -0.000 0.000 0.287 729 T C -2.751 172.043 174.700 0.155 0.000 1.007 729 T CA -1.429 60.740 62.100 0.115 0.000 1.005 729 T CB 0.072 69.000 68.868 0.100 0.000 1.012 729 T HN 0.363 nan 8.240 nan 0.000 0.530 730 P HA 0.140 nan 4.420 nan 0.000 0.264 730 P C -0.533 176.893 177.300 0.210 0.000 1.183 730 P CA 0.101 63.331 63.100 0.216 0.000 0.763 730 P CB 0.282 32.114 31.700 0.221 0.000 0.807 731 Q N 1.259 121.171 119.800 0.187 0.000 2.375 731 Q HA 0.597 4.937 4.340 -0.000 0.000 0.271 731 Q C -0.298 175.605 176.000 -0.161 0.000 1.074 731 Q CA -0.914 54.927 55.803 0.064 0.000 0.808 731 Q CB 2.449 31.338 28.738 0.252 0.000 1.327 731 Q HN 0.465 nan 8.270 nan 0.000 0.441 732 A N 1.213 123.764 122.820 -0.449 0.000 2.466 732 A HA 0.381 4.701 4.320 -0.000 0.000 0.238 732 A C 1.254 178.951 177.584 0.188 0.000 1.074 732 A CA 0.665 52.533 52.037 -0.283 0.000 0.774 732 A CB 0.092 18.996 19.000 -0.160 0.000 1.015 732 A HN 0.904 nan 8.150 nan 0.000 0.498 733 A N 1.005 124.049 122.820 0.373 0.000 1.903 733 A HA -0.245 4.075 4.320 -0.000 0.000 0.219 733 A C 1.624 179.503 177.584 0.492 0.000 1.191 733 A CA 2.538 54.937 52.037 0.604 0.000 0.638 733 A CB -0.798 18.512 19.000 0.517 0.000 0.823 733 A HN 0.832 nan 8.150 nan 0.000 0.451 734 D N -0.402 120.176 120.400 0.296 0.000 2.117 734 D HA 0.008 4.648 4.640 -0.000 0.000 0.198 734 D C 2.261 178.628 176.300 0.112 0.000 0.982 734 D CA 1.558 55.675 54.000 0.196 0.000 0.828 734 D CB -0.483 40.400 40.800 0.139 0.000 0.967 734 D HN 0.441 nan 8.370 nan 0.000 0.464 735 A N 0.026 122.910 122.820 0.108 0.000 1.933 735 A HA -0.153 4.167 4.320 -0.000 0.000 0.218 735 A C 2.115 179.724 177.584 0.043 0.000 1.175 735 A CA 0.893 52.965 52.037 0.058 0.000 0.628 735 A CB -0.962 18.070 19.000 0.054 0.000 0.814 735 A HN 0.234 nan 8.150 nan 0.000 0.444 736 F N 0.830 120.762 119.950 -0.031 0.000 2.075 736 F HA -0.090 4.437 4.527 -0.000 0.000 0.297 736 F C 2.630 178.210 175.800 -0.368 0.000 1.113 736 F CA 1.335 59.255 58.000 -0.134 0.000 1.218 736 F CB -0.439 38.536 39.000 -0.042 0.000 0.984 736 F HN 0.261 nan 8.300 nan 0.000 0.472 737 A N -0.546 122.116 122.820 -0.263 0.000 1.917 737 A HA -0.249 4.071 4.320 -0.000 0.000 0.219 737 A C 2.333 179.718 177.584 -0.332 0.000 1.182 737 A CA 2.348 54.078 52.037 -0.512 0.000 0.633 737 A CB -1.352 17.485 19.000 -0.272 0.000 0.819 737 A HN 0.446 nan 8.150 nan 0.000 0.448 738 S N -0.296 115.290 115.700 -0.191 0.000 2.399 738 S HA -0.083 4.387 4.470 -0.000 0.000 0.231 738 S C 1.777 176.255 174.600 -0.204 0.000 1.022 738 S CA 1.331 59.440 58.200 -0.152 0.000 0.983 738 S CB -0.439 62.710 63.200 -0.085 0.000 0.803 738 S HN 0.509 nan 8.310 nan 0.000 0.480 739 L N 1.045 122.094 121.223 -0.290 0.000 2.046 739 L HA -0.117 4.223 4.340 -0.000 0.000 0.208 739 L C 2.174 178.837 176.870 -0.345 0.000 1.077 739 L CA 1.134 55.776 54.840 -0.330 0.000 0.747 739 L CB -0.610 41.172 42.059 -0.461 0.000 0.896 739 L HN 0.317 nan 8.230 nan 0.000 0.432 740 L N -0.800 120.153 121.223 -0.449 0.000 2.083 740 L HA -0.220 4.119 4.340 -0.000 0.000 0.209 740 L C 2.164 178.900 176.870 -0.224 0.000 1.083 740 L CA 0.978 55.605 54.840 -0.354 0.000 0.752 740 L CB -0.733 41.073 42.059 -0.421 0.000 0.899 740 L HN 0.266 nan 8.230 nan 0.000 0.433 741 D N 0.098 120.375 120.400 -0.206 0.000 2.097 741 D HA -0.185 4.454 4.640 -0.000 0.000 0.197 741 D C 2.237 178.473 176.300 -0.106 0.000 0.984 741 D CA 1.131 55.051 54.000 -0.132 0.000 0.826 741 D CB -0.130 40.603 40.800 -0.111 0.000 0.973 741 D HN 0.241 nan 8.370 nan 0.000 0.460 742 R N 0.872 121.303 120.500 -0.116 0.000 2.096 742 R HA -0.164 4.176 4.340 -0.000 0.000 0.235 742 R C 2.143 178.394 176.300 -0.082 0.000 1.127 742 R CA 1.643 57.689 56.100 -0.091 0.000 0.968 742 R CB -0.130 30.114 30.300 -0.094 0.000 0.861 742 R HN 0.282 nan 8.270 nan 0.000 0.440 743 Q N 0.352 120.092 119.800 -0.100 0.000 2.212 743 Q HA -0.120 4.220 4.340 -0.000 0.000 0.199 743 Q C 1.918 177.881 176.000 -0.061 0.000 0.950 743 Q CA 1.177 56.934 55.803 -0.078 0.000 0.863 743 Q CB -0.098 28.588 28.738 -0.086 0.000 0.944 743 Q HN 0.291 nan 8.270 nan 0.000 0.465 744 K N 0.432 120.789 120.400 -0.071 0.000 2.097 744 K HA -0.075 4.245 4.320 -0.000 0.000 0.206 744 K C 1.669 178.245 176.600 -0.040 0.000 1.049 744 K CA 1.209 57.465 56.287 -0.052 0.000 0.933 744 K CB -0.218 32.247 32.500 -0.059 0.000 0.717 744 K HN 0.318 nan 8.250 nan 0.000 0.442 745 A N 0.816 123.610 122.820 -0.044 0.000 2.235 745 A HA 0.207 4.527 4.320 -0.000 0.000 0.208 745 A C 0.713 178.279 177.584 -0.029 0.000 1.172 745 A CA 0.965 52.982 52.037 -0.034 0.000 0.786 745 A CB -0.996 17.983 19.000 -0.035 0.000 0.804 745 A HN 0.648 nan 8.150 nan 0.000 0.479 746 S N 0.000 115.682 115.700 -0.030 0.000 2.498 746 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 746 S CA 0.000 58.186 58.200 -0.024 0.000 1.107 746 S CB 0.000 63.190 63.200 -0.017 0.000 0.593 746 S HN 0.000 nan 8.310 nan 0.000 0.517