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 2i1m_1_A DATA FIRST_RESID 547 DATA SEQUENCE QVRWKIIESY XXNSYTFIDP TQLPYNEKWE FPRNNLQFGK TLGAGAFGKV DATA SEQUENCE VEATAFGLGK EDAVLKVAVK MLKSTAHADE KEALMSELKI MSHLGQHENI DATA SEQUENCE VNLLGACTHG GPVLVITEYC CYGDLLNFLR RKSRVLETDX XXXXXXSTXX DATA SEQUENCE ASTXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXRDLL HFSSQVAQGM AFLASKNCIH RDVAARNVLL TNGHVAKIGD DATA SEQUENCE FGLARDIMND SNYIVKGNAR LPVKWMAPES IFDCVYTVQS DVWSYGILLW DATA SEQUENCE EIFSLGLNPY PGILVNSKFY KLVKDGYQMA QPAFAPKNIY SIMQACWALE DATA SEQUENCE PTHRPTFQQI CSFLQEQAQE DRRER 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 547 Q HA 0.000 nan 4.340 nan 0.000 0.214 547 Q C 0.000 175.990 176.000 -0.017 0.000 1.003 547 Q CA 0.000 55.755 55.803 -0.079 0.000 1.022 547 Q CB 0.000 28.663 28.738 -0.125 0.000 1.108 548 V N 1.095 121.031 119.914 0.036 0.000 3.426 548 V HA 0.488 4.608 4.120 0.001 0.000 0.461 548 V C -1.273 174.888 176.094 0.111 0.000 1.576 548 V CA 0.039 62.415 62.300 0.125 0.000 1.732 548 V CB 0.249 32.198 31.823 0.210 0.000 1.199 548 V HN 0.570 nan 8.190 nan 0.000 0.603 549 R N -0.191 120.347 120.500 0.063 0.000 2.787 549 R HA 0.493 4.834 4.340 0.001 0.000 0.271 549 R C -1.072 175.330 176.300 0.170 0.000 0.993 549 R CA -0.739 55.401 56.100 0.067 0.000 0.993 549 R CB 1.174 31.473 30.300 -0.002 0.000 1.155 549 R HN 0.259 nan 8.270 nan 0.000 0.486 550 W N 1.850 123.049 121.300 -0.168 0.000 2.193 550 W HA 0.186 4.846 4.660 0.001 0.000 0.338 550 W C 0.466 176.921 176.519 -0.107 0.000 1.310 550 W CA 0.118 57.369 57.345 -0.157 0.000 1.243 550 W CB 0.124 29.468 29.460 -0.193 0.000 1.165 550 W HN 0.352 nan 8.180 nan 0.000 0.566 551 K N 3.010 123.461 120.400 0.084 0.000 2.550 551 K HA 0.313 4.634 4.320 0.001 0.000 0.252 551 K C -1.254 175.333 176.600 -0.021 0.000 0.943 551 K CA -0.749 55.549 56.287 0.018 0.000 0.806 551 K CB 1.231 33.722 32.500 -0.015 0.000 1.289 551 K HN 0.165 nan 8.250 nan 0.000 0.435 552 I N 6.514 127.065 120.570 -0.031 0.000 2.396 552 I HA 0.209 4.379 4.170 0.001 0.000 0.289 552 I C 0.673 176.755 176.117 -0.058 0.000 1.056 552 I CA -0.318 60.950 61.300 -0.053 0.000 1.365 552 I CB 0.102 38.054 38.000 -0.080 0.000 1.407 552 I HN 0.584 nan 8.210 nan 0.000 0.509 553 I N 3.221 123.753 120.570 -0.064 0.000 2.947 553 I HA 0.546 4.717 4.170 0.001 0.000 0.314 553 I C -0.058 175.997 176.117 -0.102 0.000 1.028 553 I CA -0.919 60.339 61.300 -0.072 0.000 1.077 553 I CB 1.460 39.423 38.000 -0.062 0.000 1.274 553 I HN 0.414 nan 8.210 nan 0.000 0.485 554 E N 2.229 122.356 120.200 -0.121 0.000 2.229 554 E HA 0.518 4.869 4.350 0.001 0.000 0.283 554 E C -0.946 175.478 176.600 -0.293 0.000 1.030 554 E CA -0.274 56.020 56.400 -0.177 0.000 0.836 554 E CB 1.384 31.002 29.700 -0.137 0.000 1.068 554 E HN 0.606 nan 8.360 nan 0.000 0.401 555 S N 1.146 116.605 115.700 -0.402 0.000 2.587 555 S HA 0.551 5.022 4.470 0.001 0.000 0.269 555 S C -1.755 172.469 174.600 -0.626 0.000 1.154 555 S CA -0.863 56.981 58.200 -0.593 0.000 0.824 555 S CB 0.800 63.797 63.200 -0.338 0.000 1.118 555 S HN 0.530 nan 8.310 nan 0.000 0.462 560 S N -0.370 115.378 115.700 0.079 0.000 2.608 560 S HA 0.619 5.090 4.470 0.001 0.000 0.291 560 S C -1.459 173.216 174.600 0.125 0.000 1.146 560 S CA -0.352 57.904 58.200 0.095 0.000 1.043 560 S CB 0.884 64.105 63.200 0.035 0.000 1.037 560 S HN 0.248 nan 8.310 nan 0.000 0.520 561 Y N 1.531 121.844 120.300 0.022 0.000 2.373 561 Y HA 0.381 4.931 4.550 0.001 0.000 0.336 561 Y C -0.405 175.447 175.900 -0.080 0.000 0.979 561 Y CA -0.477 57.572 58.100 -0.085 0.000 1.080 561 Y CB 1.780 40.092 38.460 -0.247 0.000 1.190 561 Y HN 0.595 nan 8.280 nan 0.000 0.446 562 T N 7.957 122.291 114.554 -0.368 0.000 2.875 562 T HA 0.163 4.514 4.350 0.001 0.000 0.307 562 T C 0.678 175.334 174.700 -0.073 0.000 1.013 562 T CA 0.041 62.069 62.100 -0.119 0.000 0.970 562 T CB -0.262 68.510 68.868 -0.161 0.000 0.986 562 T HN 0.577 nan 8.240 nan 0.000 0.536 563 F N 2.264 122.368 119.950 0.256 0.000 2.416 563 F HA 0.423 4.950 4.527 0.001 0.000 0.296 563 F C 0.969 176.863 175.800 0.156 0.000 1.099 563 F CA 0.127 58.302 58.000 0.291 0.000 1.427 563 F CB 0.340 39.496 39.000 0.260 0.000 1.079 563 F HN 0.411 nan 8.300 nan 0.000 0.536 564 I N -0.920 119.819 120.570 0.282 0.000 2.828 564 I HA 0.144 4.314 4.170 0.001 0.000 0.295 564 I C -1.879 174.246 176.117 0.013 0.000 1.459 564 I CA -0.894 60.490 61.300 0.140 0.000 1.015 564 I CB 1.721 39.815 38.000 0.156 0.000 1.345 564 I HN -0.349 nan 8.210 nan 0.000 0.449 565 D N 7.981 128.366 120.400 -0.025 0.000 2.396 565 D HA 0.382 5.022 4.640 0.001 0.000 0.225 565 D C -1.978 174.261 176.300 -0.101 0.000 1.121 565 D CA -2.337 51.611 54.000 -0.087 0.000 0.853 565 D CB 1.867 42.637 40.800 -0.050 0.000 1.043 565 D HN 0.196 nan 8.370 nan 0.000 0.500 566 P HA -0.122 nan 4.420 nan 0.000 0.218 566 P C 1.208 178.483 177.300 -0.042 0.000 1.146 566 P CA 1.075 64.093 63.100 -0.138 0.000 0.813 566 P CB 0.313 31.866 31.700 -0.244 0.000 0.778 567 T N -1.129 113.394 114.554 -0.051 0.000 2.684 567 T HA -0.143 4.207 4.350 0.001 0.000 0.267 567 T C 0.993 175.690 174.700 -0.005 0.000 1.036 567 T CA 1.178 63.264 62.100 -0.023 0.000 1.148 567 T CB -0.544 68.304 68.868 -0.032 0.000 0.863 567 T HN 0.188 nan 8.240 nan 0.000 0.436 568 Q N -0.123 119.673 119.800 -0.007 0.000 2.584 568 Q HA 0.505 4.845 4.340 0.001 0.000 0.218 568 Q C -0.514 175.500 176.000 0.023 0.000 1.079 568 Q CA -0.151 55.657 55.803 0.008 0.000 1.008 568 Q CB -0.019 28.724 28.738 0.008 0.000 1.267 568 Q HN 0.228 nan 8.270 nan 0.000 0.586 569 L N -1.472 119.770 121.223 0.032 0.000 0.591 569 L HA -0.215 4.125 4.340 0.001 0.000 0.356 569 L C -2.257 174.650 176.870 0.062 0.000 1.004 569 L CA -0.095 54.773 54.840 0.045 0.000 1.223 569 L CB -1.286 40.802 42.059 0.049 0.000 0.054 569 L HN 0.608 nan 8.230 nan 0.000 0.096 570 P HA 0.112 nan 4.420 nan 0.000 0.291 570 P C -1.036 176.356 177.300 0.154 0.000 1.287 570 P CA -0.108 63.056 63.100 0.106 0.000 0.767 570 P CB 0.240 31.997 31.700 0.095 0.000 1.290 571 Y N -0.337 119.998 120.300 0.060 0.000 2.403 571 Y HA 0.426 4.976 4.550 0.001 0.000 0.323 571 Y C -0.386 175.583 175.900 0.116 0.000 1.226 571 Y CA -1.027 57.119 58.100 0.078 0.000 1.235 571 Y CB 0.409 38.904 38.460 0.058 0.000 1.248 571 Y HN 0.141 nan 8.280 nan 0.000 0.489 572 N N 4.304 122.596 118.700 -0.679 0.000 2.439 572 N HA 0.094 4.835 4.740 0.001 0.000 0.243 572 N C 0.159 175.072 175.510 -0.994 0.000 1.088 572 N CA -0.190 52.510 53.050 -0.583 0.000 0.940 572 N CB 0.622 39.066 38.487 -0.073 0.000 1.180 572 N HN 0.592 nan 8.380 nan 0.000 0.505 573 E N 1.235 121.049 120.200 -0.643 0.000 2.492 573 E HA -0.181 4.170 4.350 0.001 0.000 0.204 573 E C 0.512 177.078 176.600 -0.056 0.000 1.073 573 E CA 0.723 56.979 56.400 -0.239 0.000 0.887 573 E CB 0.149 29.835 29.700 -0.023 0.000 0.813 573 E HN 0.361 nan 8.360 nan 0.000 0.562 574 K N -1.280 119.055 120.400 -0.109 0.000 2.515 574 K HA -0.114 4.206 4.320 0.001 0.000 0.196 574 K C 0.876 177.332 176.600 -0.240 0.000 1.038 574 K CA 0.551 56.749 56.287 -0.149 0.000 0.967 574 K CB -0.166 32.211 32.500 -0.206 0.000 0.780 574 K HN 0.254 nan 8.250 nan 0.000 0.483 575 W N 0.264 121.661 121.300 0.163 0.000 2.870 575 W HA 0.245 4.905 4.660 0.001 0.000 0.358 575 W C 0.017 176.695 176.519 0.265 0.000 1.043 575 W CA -0.663 56.818 57.345 0.226 0.000 1.692 575 W CB 0.298 29.922 29.460 0.274 0.000 1.100 575 W HN -0.173 nan 8.180 nan 0.000 0.557 576 E N 1.337 121.802 120.200 0.442 0.000 2.502 576 E HA 0.042 4.393 4.350 0.001 0.000 0.261 576 E C -1.004 175.810 176.600 0.358 0.000 0.974 576 E CA 0.446 57.073 56.400 0.379 0.000 0.936 576 E CB 0.028 29.921 29.700 0.322 0.000 0.926 576 E HN 0.006 nan 8.360 nan 0.000 0.459 577 F N 4.845 124.895 119.950 0.167 0.000 2.578 577 F HA 0.465 4.992 4.527 0.001 0.000 0.311 577 F C -2.339 173.524 175.800 0.104 0.000 1.094 577 F CA -2.730 55.345 58.000 0.125 0.000 0.923 577 F CB 1.867 40.945 39.000 0.130 0.000 1.230 577 F HN 0.346 nan 8.300 nan 0.000 0.450 578 P HA 0.068 nan 4.420 nan 0.000 0.254 578 P C 0.504 177.604 177.300 -0.333 0.000 1.186 578 P CA 0.398 63.196 63.100 -0.504 0.000 0.868 578 P CB 0.294 31.637 31.700 -0.595 0.000 0.856 579 R N 4.625 125.078 120.500 -0.077 0.000 2.261 579 R HA -0.246 4.094 4.340 0.001 0.000 0.236 579 R C 1.653 177.927 176.300 -0.044 0.000 1.141 579 R CA 1.492 57.597 56.100 0.010 0.000 1.001 579 R CB -0.198 30.117 30.300 0.025 0.000 0.866 579 R HN 0.423 nan 8.270 nan 0.000 0.468 580 N N 0.723 119.373 118.700 -0.084 0.000 2.290 580 N HA -0.110 4.631 4.740 0.001 0.000 0.179 580 N C 0.118 175.624 175.510 -0.007 0.000 1.016 580 N CA 0.930 53.937 53.050 -0.072 0.000 0.871 580 N CB -0.170 38.267 38.487 -0.083 0.000 0.987 580 N HN 0.170 nan 8.380 nan 0.000 0.431 581 N N 0.492 119.187 118.700 -0.010 0.000 2.530 581 N HA 0.073 4.813 4.740 0.001 0.000 0.216 581 N C -1.079 174.739 175.510 0.513 0.000 1.315 581 N CA 0.181 53.383 53.050 0.253 0.000 0.858 581 N CB -0.051 38.477 38.487 0.068 0.000 1.138 581 N HN 0.222 nan 8.380 nan 0.000 0.473 582 L N 0.427 121.836 121.223 0.311 0.000 2.404 582 L HA 0.302 4.643 4.340 0.001 0.000 0.272 582 L C -0.865 176.035 176.870 0.050 0.000 0.980 582 L CA -0.450 54.507 54.840 0.196 0.000 0.836 582 L CB 1.892 44.056 42.059 0.176 0.000 1.238 582 L HN 0.042 nan 8.230 nan 0.000 0.408 583 Q N 4.170 124.047 119.800 0.129 0.000 2.400 583 Q HA 0.367 4.707 4.340 0.001 0.000 0.255 583 Q C -1.179 174.897 176.000 0.126 0.000 1.008 583 Q CA -0.757 55.105 55.803 0.098 0.000 0.841 583 Q CB 0.682 29.578 28.738 0.264 0.000 1.220 583 Q HN 0.408 nan 8.270 nan 0.000 0.474 584 F N 2.217 122.188 119.950 0.036 0.000 2.578 584 F HA 0.248 4.776 4.527 0.001 0.000 0.376 584 F C 1.167 176.954 175.800 -0.021 0.000 1.085 584 F CA 0.260 58.257 58.000 -0.005 0.000 1.260 584 F CB 0.473 39.474 39.000 0.000 0.000 1.095 584 F HN 0.647 nan 8.300 nan 0.000 0.573 585 G N 2.978 111.861 108.800 0.138 0.000 3.194 585 G HA2 0.371 4.331 3.960 0.001 0.000 0.160 585 G HA3 0.371 4.331 3.960 0.001 0.000 0.160 585 G C -0.629 174.266 174.900 -0.008 0.000 1.267 585 G CA -0.897 44.222 45.100 0.032 0.000 0.962 585 G HN 0.554 nan 8.290 nan 0.000 0.612 586 K N -0.244 120.129 120.400 -0.045 0.000 2.319 586 K HA 0.338 4.658 4.320 0.001 0.000 0.265 586 K C -0.804 175.754 176.600 -0.070 0.000 1.000 586 K CA 0.009 56.268 56.287 -0.046 0.000 0.943 586 K CB 0.576 33.052 32.500 -0.040 0.000 0.950 586 K HN 0.119 nan 8.250 nan 0.000 0.485 587 T N 3.930 118.445 114.554 -0.064 0.000 2.776 587 T HA 0.080 4.430 4.350 0.001 0.000 0.292 587 T C 1.092 175.754 174.700 -0.063 0.000 0.921 587 T CA -0.553 61.498 62.100 -0.081 0.000 1.038 587 T CB 0.268 69.091 68.868 -0.075 0.000 0.910 587 T HN 0.397 nan 8.240 nan 0.000 0.536 588 L N 3.038 124.223 121.223 -0.063 0.000 2.079 588 L HA 0.187 4.528 4.340 0.001 0.000 0.210 588 L C 1.514 178.347 176.870 -0.063 0.000 1.081 588 L CA 1.382 56.198 54.840 -0.041 0.000 0.752 588 L CB -0.917 41.129 42.059 -0.022 0.000 0.896 588 L HN 0.836 nan 8.230 nan 0.000 0.433 589 G N -3.013 105.739 108.800 -0.080 0.000 2.519 589 G HA2 0.643 4.604 3.960 0.001 0.000 0.292 589 G HA3 0.643 4.604 3.960 0.001 0.000 0.292 589 G C -2.049 172.798 174.900 -0.088 0.000 1.507 589 G CA -0.025 45.026 45.100 -0.083 0.000 0.806 589 G HN 0.265 nan 8.290 nan 0.000 0.523 590 A N -0.812 121.957 122.820 -0.084 0.000 2.572 590 A HA 1.014 5.335 4.320 0.001 0.000 0.295 590 A C 0.229 177.749 177.584 -0.106 0.000 1.072 590 A CA 0.248 52.230 52.037 -0.091 0.000 0.691 590 A CB 1.711 20.662 19.000 -0.082 0.000 1.291 590 A HN 2.133 nan 8.150 nan 0.000 0.404 591 G N -0.909 107.815 108.800 -0.127 0.000 3.262 591 G HA2 0.634 4.595 3.960 0.001 0.000 0.229 591 G HA3 0.634 4.595 3.960 0.001 0.000 0.229 591 G C 0.868 175.620 174.900 -0.247 0.000 1.280 591 G CA 0.416 45.400 45.100 -0.193 0.000 0.951 591 G HN 1.505 nan 8.290 nan 0.000 0.589 592 A N -1.004 121.550 122.820 -0.443 0.000 1.872 592 A HA 0.244 4.565 4.320 0.001 0.000 0.214 592 A C 1.904 179.257 177.584 -0.385 0.000 1.187 592 A CA 1.551 53.276 52.037 -0.521 0.000 0.614 592 A CB -0.475 18.012 19.000 -0.854 0.000 0.826 592 A HN 0.432 nan 8.150 nan 0.000 0.442 593 F N -0.959 118.960 119.950 -0.052 0.000 2.619 593 F HA 0.432 4.960 4.527 0.001 0.000 0.293 593 F C 1.434 177.203 175.800 -0.051 0.000 1.119 593 F CA 0.027 58.000 58.000 -0.045 0.000 1.445 593 F CB -0.490 38.483 39.000 -0.045 0.000 1.119 593 F HN 0.357 nan 8.300 nan 0.000 0.573 594 G N -0.134 108.699 108.800 0.055 0.000 2.664 594 G HA2 0.587 4.547 3.960 0.001 0.000 0.303 594 G HA3 0.587 4.547 3.960 0.001 0.000 0.303 594 G C -1.500 173.370 174.900 -0.049 0.000 1.243 594 G CA -0.827 44.276 45.100 0.006 0.000 0.826 594 G HN 0.082 nan 8.290 nan 0.000 0.498 595 K N -2.095 118.266 120.400 -0.066 0.000 2.578 595 K HA 0.739 5.060 4.320 0.001 0.000 0.287 595 K C -2.093 174.439 176.600 -0.112 0.000 1.010 595 K CA -0.912 55.320 56.287 -0.092 0.000 0.889 595 K CB 2.126 34.564 32.500 -0.104 0.000 1.514 595 K HN 1.042 nan 8.250 nan 0.000 0.424 596 V N 1.316 121.157 119.914 -0.121 0.000 2.638 596 V HA 0.643 4.763 4.120 0.001 0.000 0.306 596 V C -1.114 174.890 176.094 -0.150 0.000 1.052 596 V CA -0.450 61.772 62.300 -0.131 0.000 0.885 596 V CB 1.672 33.435 31.823 -0.100 0.000 0.999 596 V HN 0.701 nan 8.190 nan 0.000 0.424 597 V N 3.086 122.881 119.914 -0.199 0.000 2.864 597 V HA 0.725 4.845 4.120 0.001 0.000 0.314 597 V C -0.286 175.709 176.094 -0.165 0.000 1.073 597 V CA -0.707 61.470 62.300 -0.204 0.000 0.956 597 V CB 1.807 33.428 31.823 -0.337 0.000 1.023 597 V HN 1.043 nan 8.190 nan 0.000 0.435 598 E N 1.845 121.948 120.200 -0.161 0.000 2.349 598 E HA 0.743 5.093 4.350 0.001 0.000 0.262 598 E C -0.277 176.228 176.600 -0.158 0.000 1.088 598 E CA 0.039 56.289 56.400 -0.251 0.000 0.899 598 E CB 1.563 31.037 29.700 -0.377 0.000 1.044 598 E HN 1.427 nan 8.360 nan 0.000 0.420 599 A N 1.952 124.661 122.820 -0.185 0.000 2.566 599 A HA 0.469 4.789 4.320 0.001 0.000 0.290 599 A C -1.267 176.212 177.584 -0.175 0.000 1.071 599 A CA -0.782 51.212 52.037 -0.072 0.000 0.658 599 A CB 1.706 20.777 19.000 0.118 0.000 1.285 599 A HN 0.528 nan 8.150 nan 0.000 0.427 600 T N 1.333 115.758 114.554 -0.214 0.000 2.779 600 T HA 0.670 5.020 4.350 0.001 0.000 0.280 600 T C -0.080 174.219 174.700 -0.668 0.000 0.987 600 T CA 0.312 62.157 62.100 -0.425 0.000 0.966 600 T CB 1.451 70.043 68.868 -0.461 0.000 0.933 600 T HN 1.568 nan 8.240 nan 0.000 0.442 601 A N 3.415 125.921 122.820 -0.524 0.000 2.249 601 A HA 0.720 5.041 4.320 0.001 0.000 0.314 601 A C -0.582 176.804 177.584 -0.329 0.000 1.290 601 A CA -0.738 51.090 52.037 -0.348 0.000 0.893 601 A CB -0.150 18.680 19.000 -0.283 0.000 1.165 601 A HN 0.764 nan 8.150 nan 0.000 0.530 602 F N 1.794 121.875 119.950 0.218 0.000 2.404 602 F HA 0.515 5.042 4.527 0.001 0.000 0.358 602 F C 1.371 177.298 175.800 0.212 0.000 1.120 602 F CA 0.307 58.398 58.000 0.152 0.000 1.144 602 F CB 1.119 40.170 39.000 0.084 0.000 1.133 602 F HN 0.919 nan 8.300 nan 0.000 0.495 603 G N 3.576 112.549 108.800 0.288 0.000 2.289 603 G HA2 -0.266 3.694 3.960 0.001 0.000 0.280 603 G HA3 -0.266 3.694 3.960 0.001 0.000 0.280 603 G C -0.684 174.422 174.900 0.344 0.000 1.089 603 G CA -0.600 44.647 45.100 0.245 0.000 0.939 603 G HN 0.692 nan 8.290 nan 0.000 0.499 604 L N 0.583 121.948 121.223 0.238 0.000 2.289 604 L HA 0.632 4.973 4.340 0.001 0.000 0.285 604 L C 1.158 178.070 176.870 0.070 0.000 1.049 604 L CA 0.582 55.500 54.840 0.130 0.000 0.804 604 L CB 1.072 42.996 42.059 -0.225 0.000 1.195 604 L HN 1.532 nan 8.230 nan 0.000 0.428 605 G N 3.747 112.600 108.800 0.089 0.000 2.860 605 G HA2 -0.282 3.679 3.960 0.001 0.000 0.553 605 G HA3 -0.282 3.679 3.960 0.001 0.000 0.553 605 G C 0.348 175.277 174.900 0.049 0.000 1.439 605 G CA 0.127 45.255 45.100 0.047 0.000 0.879 605 G HN 0.804 nan 8.290 nan 0.000 0.545 606 K N 0.421 120.834 120.400 0.021 0.000 2.000 606 K HA -0.133 4.188 4.320 0.001 0.000 0.218 606 K C 0.889 177.505 176.600 0.027 0.000 1.053 606 K CA 1.816 58.114 56.287 0.017 0.000 0.946 606 K CB -0.232 32.269 32.500 0.002 0.000 0.723 606 K HN 0.569 nan 8.250 nan 0.000 0.446 607 E N 2.360 122.574 120.200 0.023 0.000 2.161 607 E HA -0.032 4.319 4.350 0.001 0.000 0.263 607 E C -0.577 176.047 176.600 0.040 0.000 1.185 607 E CA 0.404 56.819 56.400 0.026 0.000 0.938 607 E CB 0.286 29.997 29.700 0.018 0.000 1.023 607 E HN 0.182 nan 8.360 nan 0.000 0.433 608 D N 1.684 122.115 120.400 0.051 0.000 2.387 608 D HA -0.006 4.635 4.640 0.001 0.000 0.257 608 D C 0.508 176.852 176.300 0.074 0.000 1.198 608 D CA 0.275 54.321 54.000 0.076 0.000 0.945 608 D CB -0.125 40.721 40.800 0.077 0.000 0.907 608 D HN 0.460 nan 8.370 nan 0.000 0.518 609 A N -0.021 122.828 122.820 0.048 0.000 2.547 609 A HA 0.087 4.407 4.320 0.001 0.000 0.233 609 A C 0.719 178.322 177.584 0.030 0.000 1.067 609 A CA -0.197 51.861 52.037 0.035 0.000 0.763 609 A CB 0.547 19.556 19.000 0.015 0.000 1.007 609 A HN 0.142 nan 8.150 nan 0.000 0.506 610 V N 3.552 123.478 119.914 0.021 0.000 2.584 610 V HA 0.142 4.262 4.120 0.001 0.000 0.319 610 V C -0.166 175.876 176.094 -0.088 0.000 1.363 610 V CA -0.414 61.871 62.300 -0.026 0.000 1.518 610 V CB -1.431 30.423 31.823 0.052 0.000 1.514 610 V HN 0.651 nan 8.190 nan 0.000 0.553 611 L N -0.459 120.714 121.223 -0.082 0.000 2.452 611 L HA 0.536 4.877 4.340 0.001 0.000 0.267 611 L C 0.188 176.980 176.870 -0.130 0.000 1.188 611 L CA -0.591 54.200 54.840 -0.082 0.000 0.821 611 L CB -0.112 41.916 42.059 -0.052 0.000 1.102 611 L HN 0.123 nan 8.230 nan 0.000 0.470 612 K N 1.169 121.505 120.400 -0.106 0.000 2.270 612 K HA 0.640 4.960 4.320 0.001 0.000 0.276 612 K C -0.528 176.002 176.600 -0.116 0.000 1.023 612 K CA -0.174 56.014 56.287 -0.165 0.000 0.955 612 K CB 0.805 33.195 32.500 -0.183 0.000 0.975 612 K HN 0.757 nan 8.250 nan 0.000 0.471 613 V N -0.465 119.346 119.914 -0.172 0.000 3.182 613 V HA 0.923 5.044 4.120 0.001 0.000 0.308 613 V C -1.261 174.780 176.094 -0.089 0.000 1.240 613 V CA -1.021 61.234 62.300 -0.075 0.000 1.063 613 V CB 1.577 33.339 31.823 -0.101 0.000 1.076 613 V HN 0.798 nan 8.190 nan 0.000 0.446 614 A N 0.647 123.465 122.820 -0.004 0.000 2.337 614 A HA 0.905 5.225 4.320 0.001 0.000 0.329 614 A C -0.832 176.729 177.584 -0.039 0.000 1.146 614 A CA -0.694 51.338 52.037 -0.008 0.000 0.800 614 A CB 1.687 20.722 19.000 0.058 0.000 1.220 614 A HN 1.569 nan 8.150 nan 0.000 0.472 615 V N 2.654 122.525 119.914 -0.072 0.000 2.443 615 V HA 0.370 4.491 4.120 0.001 0.000 0.293 615 V C 0.029 176.049 176.094 -0.124 0.000 1.021 615 V CA -0.641 61.615 62.300 -0.073 0.000 0.848 615 V CB 1.322 33.123 31.823 -0.036 0.000 0.998 615 V HN 0.948 nan 8.190 nan 0.000 0.424 616 K N 5.920 126.266 120.400 -0.090 0.000 2.110 616 K HA 0.884 5.204 4.320 0.001 0.000 0.263 616 K C -0.499 176.047 176.600 -0.089 0.000 0.975 616 K CA -0.537 55.693 56.287 -0.095 0.000 0.895 616 K CB 1.259 33.715 32.500 -0.075 0.000 1.060 616 K HN 0.851 nan 8.250 nan 0.000 0.448 617 M N 1.920 121.466 119.600 -0.090 0.000 2.773 617 M HA 0.359 4.839 4.480 0.001 0.000 0.270 617 M C -1.657 174.616 176.300 -0.046 0.000 1.238 617 M CA -1.058 54.202 55.300 -0.067 0.000 0.832 617 M CB 1.060 33.611 32.600 -0.082 0.000 1.672 617 M HN 0.347 nan 8.290 nan 0.000 0.480 618 L N 1.101 122.308 121.223 -0.026 0.000 2.448 618 L HA 0.611 4.952 4.340 0.001 0.000 0.258 618 L C 0.152 177.020 176.870 -0.002 0.000 1.104 618 L CA -0.789 54.050 54.840 -0.002 0.000 0.800 618 L CB 1.196 43.255 42.059 -0.001 0.000 1.241 618 L HN 0.742 nan 8.230 nan 0.000 0.472 619 K N -0.820 119.592 120.400 0.019 0.000 2.312 619 K HA 0.360 4.680 4.320 0.001 0.000 0.236 619 K C 0.917 177.524 176.600 0.012 0.000 1.079 619 K CA -0.710 55.583 56.287 0.010 0.000 0.900 619 K CB 1.628 34.135 32.500 0.013 0.000 1.297 619 K HN 0.419 nan 8.250 nan 0.000 0.498 620 S N 0.205 115.908 115.700 0.005 0.000 2.402 620 S HA -0.113 4.357 4.470 0.001 0.000 0.229 620 S C 1.666 176.269 174.600 0.005 0.000 1.021 620 S CA 1.458 59.655 58.200 -0.005 0.000 0.974 620 S CB -0.188 63.007 63.200 -0.007 0.000 0.800 620 S HN 0.578 nan 8.310 nan 0.000 0.484 621 T N 2.515 117.090 114.554 0.034 0.000 2.803 621 T HA 0.011 4.361 4.350 0.001 0.000 0.269 621 T C 0.927 175.693 174.700 0.111 0.000 1.052 621 T CA 1.007 63.152 62.100 0.075 0.000 1.136 621 T CB -0.384 68.541 68.868 0.096 0.000 0.864 621 T HN 0.496 nan 8.240 nan 0.000 0.467 622 A N 1.926 124.804 122.820 0.096 0.000 2.488 622 A HA 0.327 4.647 4.320 0.001 0.000 0.249 622 A C 0.540 178.143 177.584 0.032 0.000 1.083 622 A CA -0.206 51.873 52.037 0.070 0.000 0.768 622 A CB 0.089 19.117 19.000 0.046 0.000 1.017 622 A HN 0.417 nan 8.150 nan 0.000 0.496 623 H N 1.690 120.733 119.070 -0.046 0.000 3.591 623 H HA 0.634 5.190 4.556 0.001 0.000 0.197 623 H C 1.616 176.907 175.328 -0.061 0.000 1.601 623 H CA 0.419 56.440 56.048 -0.044 0.000 1.631 623 H CB 1.033 30.769 29.762 -0.044 0.000 0.864 623 H HN 0.551 nan 8.280 nan 0.000 0.846 624 A N 0.224 123.292 122.820 0.414 0.000 1.855 624 A HA -0.101 4.220 4.320 0.001 0.000 0.213 624 A C 1.894 179.476 177.584 -0.003 0.000 1.195 624 A CA 1.561 53.686 52.037 0.147 0.000 0.610 624 A CB -0.629 18.436 19.000 0.109 0.000 0.837 624 A HN 0.684 nan 8.150 nan 0.000 0.444 625 D N 0.451 120.809 120.400 -0.069 0.000 2.190 625 D HA -0.153 4.487 4.640 0.001 0.000 0.200 625 D C 1.783 177.988 176.300 -0.159 0.000 0.992 625 D CA 1.413 55.341 54.000 -0.121 0.000 0.854 625 D CB -0.251 40.454 40.800 -0.159 0.000 0.936 625 D HN 0.523 nan 8.370 nan 0.000 0.462 626 E N 0.834 120.932 120.200 -0.170 0.000 2.072 626 E HA -0.072 4.279 4.350 0.001 0.000 0.190 626 E C 1.956 178.477 176.600 -0.132 0.000 0.982 626 E CA 0.550 56.808 56.400 -0.236 0.000 0.803 626 E CB -0.237 29.325 29.700 -0.231 0.000 0.755 626 E HN 0.343 nan 8.360 nan 0.000 0.453 627 K N 0.931 121.287 120.400 -0.074 0.000 2.097 627 K HA -0.100 4.220 4.320 0.001 0.000 0.205 627 K C 2.146 178.706 176.600 -0.068 0.000 1.050 627 K CA 1.020 57.273 56.287 -0.058 0.000 0.938 627 K CB -0.003 32.479 32.500 -0.031 0.000 0.718 627 K HN 0.165 nan 8.250 nan 0.000 0.442 628 E N 0.486 120.646 120.200 -0.066 0.000 2.077 628 E HA -0.190 4.161 4.350 0.001 0.000 0.193 628 E C 2.046 178.600 176.600 -0.077 0.000 0.989 628 E CA 1.052 57.415 56.400 -0.063 0.000 0.800 628 E CB -0.114 29.551 29.700 -0.058 0.000 0.746 628 E HN 0.307 nan 8.360 nan 0.000 0.452 629 A N 1.300 124.060 122.820 -0.099 0.000 1.940 629 A HA -0.183 4.137 4.320 0.001 0.000 0.219 629 A C 2.168 179.693 177.584 -0.099 0.000 1.176 629 A CA 1.115 53.090 52.037 -0.104 0.000 0.631 629 A CB -0.491 18.427 19.000 -0.137 0.000 0.814 629 A HN 0.218 nan 8.150 nan 0.000 0.446 630 L N -1.124 120.039 121.223 -0.100 0.000 2.027 630 L HA -0.105 4.235 4.340 0.001 0.000 0.206 630 L C 2.330 179.129 176.870 -0.119 0.000 1.074 630 L CA 1.908 56.686 54.840 -0.104 0.000 0.745 630 L CB -0.516 41.488 42.059 -0.093 0.000 0.898 630 L HN 0.273 nan 8.230 nan 0.000 0.433 631 M N -1.024 118.510 119.600 -0.109 0.000 2.117 631 M HA -0.149 4.331 4.480 0.001 0.000 0.262 631 M C 2.409 178.660 176.300 -0.082 0.000 1.065 631 M CA 1.559 56.789 55.300 -0.116 0.000 1.114 631 M CB -1.387 31.163 32.600 -0.083 0.000 1.361 631 M HN 0.273 nan 8.290 nan 0.000 0.408 632 S N 0.093 115.754 115.700 -0.065 0.000 2.368 632 S HA -0.182 4.289 4.470 0.001 0.000 0.225 632 S C 1.849 176.415 174.600 -0.056 0.000 1.030 632 S CA 1.436 59.608 58.200 -0.047 0.000 0.999 632 S CB -0.263 62.909 63.200 -0.048 0.000 0.844 632 S HN 0.526 nan 8.310 nan 0.000 0.459 633 E N 0.996 121.143 120.200 -0.088 0.000 2.077 633 E HA -0.132 4.218 4.350 0.001 0.000 0.193 633 E C 2.112 178.637 176.600 -0.124 0.000 0.989 633 E CA 0.826 57.156 56.400 -0.117 0.000 0.800 633 E CB -0.205 29.393 29.700 -0.170 0.000 0.746 633 E HN 0.414 nan 8.360 nan 0.000 0.452 634 L N 0.737 121.876 121.223 -0.139 0.000 2.012 634 L HA -0.235 4.105 4.340 0.001 0.000 0.210 634 L C 2.351 179.168 176.870 -0.088 0.000 1.073 634 L CA 1.666 56.405 54.840 -0.168 0.000 0.748 634 L CB -0.193 41.727 42.059 -0.232 0.000 0.891 634 L HN 0.133 nan 8.230 nan 0.000 0.431 635 K N -0.192 120.202 120.400 -0.010 0.000 2.057 635 K HA -0.170 4.151 4.320 0.001 0.000 0.207 635 K C 1.983 178.620 176.600 0.061 0.000 1.049 635 K CA 1.454 57.786 56.287 0.075 0.000 0.931 635 K CB -0.150 32.393 32.500 0.071 0.000 0.714 635 K HN 0.347 nan 8.250 nan 0.000 0.440 636 I N 0.801 121.386 120.570 0.025 0.000 2.142 636 I HA -0.271 3.899 4.170 0.001 0.000 0.240 636 I C 2.254 178.435 176.117 0.107 0.000 1.078 636 I CA 0.999 62.339 61.300 0.067 0.000 1.343 636 I CB -0.184 37.862 38.000 0.077 0.000 1.046 636 I HN 0.180 nan 8.210 nan 0.000 0.405 637 M N 0.386 119.989 119.600 0.006 0.000 2.279 637 M HA -0.122 4.359 4.480 0.001 0.000 0.264 637 M C 2.537 178.761 176.300 -0.126 0.000 1.062 637 M CA 1.634 56.904 55.300 -0.050 0.000 1.099 637 M CB -1.470 31.020 32.600 -0.183 0.000 1.394 637 M HN 0.359 nan 8.290 nan 0.000 0.426 638 S N -1.108 114.503 115.700 -0.148 0.000 2.489 638 S HA -0.118 4.352 4.470 0.001 0.000 0.228 638 S C 1.852 176.588 174.600 0.226 0.000 0.995 638 S CA 0.788 58.909 58.200 -0.130 0.000 0.934 638 S CB -0.604 62.570 63.200 -0.043 0.000 0.771 638 S HN 0.584 nan 8.310 nan 0.000 0.522 639 H N 0.832 119.964 119.070 0.104 0.000 2.582 639 H HA 0.333 4.889 4.556 0.001 0.000 0.269 639 H C 1.686 177.091 175.328 0.129 0.000 0.962 639 H CA 0.265 56.391 56.048 0.131 0.000 1.230 639 H CB -0.067 29.756 29.762 0.102 0.000 1.445 639 H HN 0.367 nan 8.280 nan 0.000 0.528 640 L N 0.475 121.824 121.223 0.209 0.000 2.141 640 L HA 0.046 4.387 4.340 0.001 0.000 0.209 640 L C 1.103 178.112 176.870 0.232 0.000 1.094 640 L CA 0.858 55.798 54.840 0.166 0.000 0.763 640 L CB -0.395 41.815 42.059 0.252 0.000 0.908 640 L HN 0.507 nan 8.230 nan 0.000 0.437 641 G N -0.176 108.783 108.800 0.264 0.000 2.746 641 G HA2 -0.199 3.761 3.960 0.001 0.000 0.685 641 G HA3 -0.199 3.761 3.960 0.001 0.000 0.685 641 G C -0.674 174.447 174.900 0.368 0.000 1.350 641 G CA -0.742 44.551 45.100 0.321 0.000 0.837 641 G HN 0.203 nan 8.290 nan 0.000 0.564 642 Q N 0.044 119.976 119.800 0.220 0.000 2.260 642 Q HA 0.618 4.959 4.340 0.001 0.000 0.238 642 Q C 0.027 175.921 176.000 -0.177 0.000 0.948 642 Q CA -0.608 55.243 55.803 0.081 0.000 0.895 642 Q CB 1.652 30.432 28.738 0.070 0.000 1.218 642 Q HN 0.688 nan 8.270 nan 0.000 0.470 643 H N 0.547 119.407 119.070 -0.349 0.000 3.046 643 H HA 0.017 4.573 4.556 0.001 0.000 0.363 643 H C -0.006 175.185 175.328 -0.228 0.000 1.203 643 H CA -0.164 55.566 56.048 -0.530 0.000 1.169 643 H CB 1.585 30.675 29.762 -1.120 0.000 1.851 643 H HN 0.914 nan 8.280 nan 0.000 0.546 644 E N 2.087 122.026 120.200 -0.436 0.000 2.209 644 E HA -0.175 4.176 4.350 0.001 0.000 0.196 644 E C -0.181 176.462 176.600 0.070 0.000 0.993 644 E CA 1.573 57.878 56.400 -0.159 0.000 0.819 644 E CB -0.032 29.526 29.700 -0.236 0.000 0.745 644 E HN 0.490 nan 8.360 nan 0.000 0.477 645 N N 0.338 119.245 118.700 0.345 0.000 2.273 645 N HA 0.205 4.945 4.740 0.001 0.000 0.231 645 N C -0.859 174.772 175.510 0.202 0.000 1.134 645 N CA -0.189 53.009 53.050 0.247 0.000 0.856 645 N CB 0.683 39.314 38.487 0.240 0.000 1.068 645 N HN 0.075 nan 8.380 nan 0.000 0.510 646 I N 0.884 121.574 120.570 0.199 0.000 2.646 646 I HA 0.251 4.421 4.170 0.001 0.000 0.299 646 I C 0.145 176.354 176.117 0.154 0.000 1.036 646 I CA -0.922 60.502 61.300 0.207 0.000 1.074 646 I CB 2.122 40.270 38.000 0.247 0.000 1.258 646 I HN -0.250 nan 8.210 nan 0.000 0.430 647 V N 6.306 126.309 119.914 0.149 0.000 2.341 647 V HA 0.058 4.179 4.120 0.001 0.000 0.248 647 V C 0.627 176.752 176.094 0.052 0.000 1.107 647 V CA -0.439 61.924 62.300 0.105 0.000 1.069 647 V CB -1.077 30.847 31.823 0.169 0.000 1.177 647 V HN 0.614 nan 8.190 nan 0.000 0.492 648 N N 3.126 121.857 118.700 0.053 0.000 2.441 648 N HA 0.124 4.864 4.740 0.001 0.000 0.251 648 N C -0.218 175.282 175.510 -0.017 0.000 1.242 648 N CA -0.422 52.650 53.050 0.037 0.000 0.898 648 N CB 1.245 39.769 38.487 0.062 0.000 1.100 648 N HN 0.470 nan 8.380 nan 0.000 0.443 649 L N 1.892 123.060 121.223 -0.091 0.000 2.397 649 L HA 0.160 4.500 4.340 0.001 0.000 0.271 649 L C 0.610 177.445 176.870 -0.059 0.000 1.148 649 L CA 0.396 55.106 54.840 -0.217 0.000 0.825 649 L CB 0.394 42.117 42.059 -0.560 0.000 1.117 649 L HN 0.554 nan 8.230 nan 0.000 0.456 650 L N 3.843 125.083 121.223 0.028 0.000 2.653 650 L HA 0.573 4.913 4.340 0.001 0.000 0.230 650 L C 0.844 177.914 176.870 0.332 0.000 1.055 650 L CA 0.322 55.278 54.840 0.194 0.000 0.880 650 L CB 0.274 42.345 42.059 0.020 0.000 1.195 650 L HN 0.825 nan 8.230 nan 0.000 0.492 651 G N -0.342 108.590 108.800 0.220 0.000 2.380 651 G HA2 0.667 4.628 3.960 0.001 0.000 0.299 651 G HA3 0.667 4.628 3.960 0.001 0.000 0.299 651 G C -2.213 172.801 174.900 0.189 0.000 1.321 651 G CA 0.152 45.447 45.100 0.325 0.000 0.823 651 G HN 0.094 nan 8.290 nan 0.000 0.496 652 A N -1.727 121.251 122.820 0.264 0.000 2.609 652 A HA 0.705 5.026 4.320 0.001 0.000 0.291 652 A C -1.221 176.479 177.584 0.193 0.000 1.096 652 A CA -0.322 51.800 52.037 0.142 0.000 0.684 652 A CB 1.283 20.290 19.000 0.012 0.000 1.282 652 A HN 1.692 nan 8.150 nan 0.000 0.412 653 C N 1.718 121.079 119.300 0.102 0.000 2.534 653 C HA 0.556 5.016 4.460 0.001 0.000 0.309 653 C C 1.251 176.228 174.990 -0.022 0.000 1.072 653 C CA 0.197 59.277 59.018 0.103 0.000 1.441 653 C CB -0.198 27.627 27.740 0.142 0.000 1.906 653 C HN 0.954 nan 8.230 nan 0.000 0.429 654 T N -2.563 111.913 114.554 -0.130 0.000 3.092 654 T HA 0.237 4.588 4.350 0.001 0.000 0.258 654 T C 0.284 174.689 174.700 -0.493 0.000 1.031 654 T CA 0.326 62.225 62.100 -0.335 0.000 0.925 654 T CB -0.001 68.582 68.868 -0.475 0.000 1.036 654 T HN 0.717 nan 8.240 nan 0.000 0.544 655 H N -0.361 118.748 119.070 0.066 0.000 2.865 655 H HA 0.537 5.094 4.556 0.001 0.000 0.372 655 H C 1.155 176.507 175.328 0.040 0.000 1.173 655 H CA -0.420 55.661 56.048 0.055 0.000 1.147 655 H CB 1.512 31.313 29.762 0.064 0.000 1.805 655 H HN 0.200 nan 8.280 nan 0.000 0.553 656 G N 0.307 109.207 108.800 0.166 0.000 2.179 656 G HA2 -0.057 3.903 3.960 0.001 0.000 0.257 656 G HA3 -0.057 3.903 3.960 0.001 0.000 0.257 656 G C 0.527 175.464 174.900 0.061 0.000 1.010 656 G CA 0.895 46.049 45.100 0.090 0.000 0.736 656 G HN 1.206 nan 8.290 nan 0.000 0.513 657 G N -1.784 107.051 108.800 0.058 0.000 2.324 657 G HA2 0.571 4.532 3.960 0.001 0.000 0.293 657 G HA3 0.571 4.532 3.960 0.001 0.000 0.293 657 G C -3.040 171.879 174.900 0.033 0.000 1.297 657 G CA -0.009 45.117 45.100 0.044 0.000 0.853 657 G HN 0.440 nan 8.290 nan 0.000 0.535 658 P HA 0.392 nan 4.420 nan 0.000 0.269 658 P C 0.236 177.542 177.300 0.010 0.000 1.209 658 P CA -0.460 62.651 63.100 0.018 0.000 0.776 658 P CB 0.861 32.579 31.700 0.029 0.000 0.876 659 V N 3.835 123.733 119.914 -0.026 0.000 2.599 659 V HA -0.005 4.115 4.120 0.001 0.000 0.300 659 V C 0.447 176.525 176.094 -0.026 0.000 1.034 659 V CA 0.659 62.925 62.300 -0.056 0.000 1.115 659 V CB -0.593 31.170 31.823 -0.100 0.000 0.934 659 V HN 0.293 nan 8.190 nan 0.000 0.485 660 L N 5.696 126.915 121.223 -0.008 0.000 2.381 660 L HA 0.574 4.915 4.340 0.001 0.000 0.274 660 L C -0.689 176.177 176.870 -0.006 0.000 0.988 660 L CA -0.708 54.148 54.840 0.026 0.000 0.824 660 L CB 2.037 44.176 42.059 0.133 0.000 1.263 660 L HN 0.307 nan 8.230 nan 0.000 0.410 661 V N 4.673 124.563 119.914 -0.041 0.000 2.347 661 V HA 0.412 4.533 4.120 0.001 0.000 0.280 661 V C 0.172 176.236 176.094 -0.050 0.000 1.021 661 V CA -0.260 61.998 62.300 -0.070 0.000 0.847 661 V CB 1.709 33.462 31.823 -0.117 0.000 0.990 661 V HN 0.502 nan 8.190 nan 0.000 0.444 662 I N 5.596 126.145 120.570 -0.036 0.000 2.315 662 I HA 0.537 4.707 4.170 0.001 0.000 0.291 662 I C 0.599 176.680 176.117 -0.060 0.000 1.006 662 I CA 0.062 61.336 61.300 -0.044 0.000 1.265 662 I CB 1.580 39.538 38.000 -0.069 0.000 1.387 662 I HN 0.737 nan 8.210 nan 0.000 0.475 663 T N 1.229 115.754 114.554 -0.048 0.000 2.864 663 T HA 0.460 4.810 4.350 0.001 0.000 0.289 663 T C -0.273 174.426 174.700 -0.003 0.000 1.082 663 T CA -1.029 61.051 62.100 -0.034 0.000 1.009 663 T CB 1.396 70.245 68.868 -0.033 0.000 1.234 663 T HN 0.490 nan 8.240 nan 0.000 0.526 664 E N 0.105 120.313 120.200 0.013 0.000 2.418 664 E HA 0.185 4.536 4.350 0.001 0.000 0.261 664 E C -1.281 175.357 176.600 0.063 0.000 1.070 664 E CA -0.227 56.191 56.400 0.031 0.000 0.931 664 E CB 0.328 30.041 29.700 0.021 0.000 0.954 664 E HN 0.574 nan 8.360 nan 0.000 0.439 665 Y N 1.387 121.643 120.300 -0.072 0.000 2.361 665 Y HA 0.299 4.849 4.550 0.001 0.000 0.332 665 Y C -0.981 174.855 175.900 -0.106 0.000 1.101 665 Y CA -1.356 56.687 58.100 -0.094 0.000 1.137 665 Y CB 0.983 39.379 38.460 -0.105 0.000 1.207 665 Y HN 0.437 nan 8.280 nan 0.000 0.463 666 C N 6.749 125.543 119.300 -0.843 0.000 2.250 666 C HA 0.173 4.633 4.460 0.001 0.000 0.319 666 C C 1.763 176.112 174.990 -1.067 0.000 1.124 666 C CA -1.007 57.572 59.018 -0.731 0.000 1.527 666 C CB -1.570 25.945 27.740 -0.375 0.000 2.001 666 C HN 1.141 nan 8.230 nan 0.000 0.435 667 C N 0.366 119.008 119.300 -1.097 0.000 2.403 667 C HA -0.173 4.287 4.460 0.001 0.000 0.282 667 C C 1.712 176.333 174.990 -0.614 0.000 1.297 667 C CA 0.971 59.483 59.018 -0.843 0.000 1.785 667 C CB -1.816 25.508 27.740 -0.692 0.000 1.963 667 C HN 0.841 nan 8.230 nan 0.000 0.507 668 Y N 2.036 122.156 120.300 -0.299 0.000 2.457 668 Y HA 0.424 4.974 4.550 0.001 0.000 0.263 668 Y C 1.869 177.692 175.900 -0.127 0.000 1.164 668 Y CA 0.338 58.326 58.100 -0.187 0.000 1.274 668 Y CB -0.272 38.026 38.460 -0.270 0.000 1.097 668 Y HN 0.689 nan 8.280 nan 0.000 0.523 669 G N 1.376 110.126 108.800 -0.084 0.000 2.681 669 G HA2 -0.255 3.705 3.960 0.001 0.000 0.220 669 G HA3 -0.255 3.705 3.960 0.001 0.000 0.220 669 G C -0.897 173.956 174.900 -0.078 0.000 1.353 669 G CA -0.369 44.686 45.100 -0.076 0.000 0.872 669 G HN 0.321 nan 8.290 nan 0.000 0.557 670 D N 0.081 120.444 120.400 -0.062 0.000 2.304 670 D HA 0.322 4.963 4.640 0.001 0.000 0.247 670 D C 1.718 178.009 176.300 -0.014 0.000 1.089 670 D CA -0.192 53.776 54.000 -0.054 0.000 0.910 670 D CB 1.714 42.487 40.800 -0.045 0.000 1.199 670 D HN 0.690 nan 8.370 nan 0.000 0.426 671 L N 2.842 124.031 121.223 -0.057 0.000 2.012 671 L HA -0.200 4.140 4.340 0.001 0.000 0.210 671 L C 2.167 179.050 176.870 0.021 0.000 1.073 671 L CA 1.487 56.270 54.840 -0.095 0.000 0.748 671 L CB -1.017 40.923 42.059 -0.198 0.000 0.891 671 L HN 0.602 nan 8.230 nan 0.000 0.431 672 L N 0.233 121.478 121.223 0.037 0.000 2.013 672 L HA -0.275 4.066 4.340 0.001 0.000 0.212 672 L C 2.268 179.175 176.870 0.063 0.000 1.073 672 L CA 1.997 56.877 54.840 0.066 0.000 0.753 672 L CB -1.108 41.002 42.059 0.085 0.000 0.890 672 L HN 0.457 nan 8.230 nan 0.000 0.432 673 N N -1.274 117.466 118.700 0.066 0.000 2.270 673 N HA -0.186 4.554 4.740 0.001 0.000 0.181 673 N C 1.846 177.395 175.510 0.065 0.000 1.016 673 N CA 1.393 54.477 53.050 0.056 0.000 0.870 673 N CB -0.339 38.180 38.487 0.053 0.000 0.979 673 N HN 0.429 nan 8.380 nan 0.000 0.431 674 F N 2.134 122.058 119.950 -0.044 0.000 2.102 674 F HA -0.040 4.488 4.527 0.001 0.000 0.298 674 F C 2.126 177.888 175.800 -0.064 0.000 1.105 674 F CA 0.989 58.959 58.000 -0.051 0.000 1.239 674 F CB -0.346 38.609 39.000 -0.075 0.000 0.991 674 F HN -0.113 nan 8.300 nan 0.000 0.474 675 L N 0.080 121.309 121.223 0.011 0.000 2.017 675 L HA -0.227 4.114 4.340 0.001 0.000 0.208 675 L C 2.654 179.427 176.870 -0.161 0.000 1.073 675 L CA 1.626 56.408 54.840 -0.097 0.000 0.745 675 L CB -0.739 41.310 42.059 -0.016 0.000 0.894 675 L HN 0.043 nan 8.230 nan 0.000 0.432 676 R N -0.293 120.155 120.500 -0.086 0.000 2.127 676 R HA -0.146 4.194 4.340 0.001 0.000 0.238 676 R C 2.423 178.655 176.300 -0.114 0.000 1.134 676 R CA 1.149 57.205 56.100 -0.074 0.000 0.975 676 R CB -0.270 30.019 30.300 -0.019 0.000 0.865 676 R HN 0.399 nan 8.270 nan 0.000 0.447 677 R N 0.499 120.903 120.500 -0.161 0.000 2.073 677 R HA -0.042 4.298 4.340 0.001 0.000 0.229 677 R C 2.106 178.268 176.300 -0.230 0.000 1.120 677 R CA 0.901 56.895 56.100 -0.177 0.000 0.967 677 R CB -0.054 30.131 30.300 -0.192 0.000 0.862 677 R HN 0.070 nan 8.270 nan 0.000 0.436 678 K N 0.810 121.004 120.400 -0.345 0.000 2.026 678 K HA -0.101 4.220 4.320 0.001 0.000 0.208 678 K C 2.243 178.698 176.600 -0.243 0.000 1.048 678 K CA 1.896 57.980 56.287 -0.337 0.000 0.929 678 K CB -0.609 31.628 32.500 -0.438 0.000 0.713 678 K HN 0.213 nan 8.250 nan 0.000 0.439 679 S N 1.657 117.222 115.700 -0.225 0.000 2.359 679 S HA -0.210 4.261 4.470 0.001 0.000 0.224 679 S C 2.217 176.756 174.600 -0.102 0.000 1.035 679 S CA 1.366 59.465 58.200 -0.168 0.000 1.018 679 S CB -0.358 62.765 63.200 -0.129 0.000 0.876 679 S HN 0.179 nan 8.310 nan 0.000 0.448 680 R N 1.522 121.966 120.500 -0.093 0.000 2.105 680 R HA 0.008 4.349 4.340 0.001 0.000 0.239 680 R C 1.987 178.248 176.300 -0.065 0.000 1.135 680 R CA 1.775 57.838 56.100 -0.062 0.000 0.967 680 R CB -1.354 28.912 30.300 -0.057 0.000 0.861 680 R HN 0.406 nan 8.270 nan 0.000 0.442 681 V N 0.656 120.514 119.914 -0.094 0.000 2.548 681 V HA -0.156 3.964 4.120 0.001 0.000 0.249 681 V C 2.317 178.367 176.094 -0.074 0.000 1.055 681 V CA 1.477 63.725 62.300 -0.087 0.000 1.065 681 V CB -0.471 31.283 31.823 -0.116 0.000 0.681 681 V HN 0.305 nan 8.190 nan 0.000 0.462 682 L N -0.054 121.119 121.223 -0.083 0.000 2.089 682 L HA -0.223 4.117 4.340 0.001 0.000 0.213 682 L C 1.593 178.449 176.870 -0.023 0.000 1.079 682 L CA 1.351 56.158 54.840 -0.054 0.000 0.758 682 L CB -0.399 41.635 42.059 -0.041 0.000 0.891 682 L HN 0.354 nan 8.230 nan 0.000 0.433 683 E N 0.280 120.468 120.200 -0.021 0.000 2.705 683 E HA 0.014 4.364 4.350 0.001 0.000 0.272 683 E C 0.517 177.106 176.600 -0.018 0.000 1.528 683 E CA -0.118 56.275 56.400 -0.011 0.000 1.750 683 E CB -0.434 29.261 29.700 -0.009 0.000 1.439 683 E HN 0.364 nan 8.360 nan 0.000 0.449 684 T N -1.386 113.155 114.554 -0.022 0.000 2.623 684 T HA -0.018 4.333 4.350 0.001 0.000 0.359 684 T C 0.295 174.985 174.700 -0.018 0.000 1.077 684 T CA -0.128 61.957 62.100 -0.025 0.000 1.075 684 T CB 0.478 69.331 68.868 -0.025 0.000 0.999 684 T HN 0.086 nan 8.240 nan 0.000 0.548 698 S N 0.124 115.722 115.700 -0.171 0.000 2.689 698 S HA 0.813 5.284 4.470 0.001 0.000 0.306 698 S C 0.680 175.194 174.600 -0.143 0.000 1.104 698 S CA 0.476 58.595 58.200 -0.135 0.000 0.973 698 S CB 1.657 64.779 63.200 -0.130 0.000 1.121 698 S HN 1.775 nan 8.310 nan 0.000 0.523 754 D N 2.154 122.221 120.400 -0.555 0.000 2.117 754 D HA -0.026 4.614 4.640 0.001 0.000 0.197 754 D C 1.974 177.824 176.300 -0.751 0.000 0.987 754 D CA 1.408 55.005 54.000 -0.671 0.000 0.829 754 D CB 0.060 40.575 40.800 -0.474 0.000 0.961 754 D HN 0.259 nan 8.370 nan 0.000 0.460 755 L N 0.209 121.162 121.223 -0.449 0.000 2.156 755 L HA -0.062 4.278 4.340 0.001 0.000 0.208 755 L C 2.547 179.325 176.870 -0.154 0.000 1.095 755 L CA 0.446 55.056 54.840 -0.384 0.000 0.770 755 L CB -0.324 41.356 42.059 -0.632 0.000 0.914 755 L HN 0.014 nan 8.230 nan 0.000 0.439 756 L N -0.992 120.213 121.223 -0.031 0.000 2.093 756 L HA -0.208 4.132 4.340 0.001 0.000 0.208 756 L C 2.566 179.553 176.870 0.196 0.000 1.085 756 L CA 1.280 56.215 54.840 0.159 0.000 0.755 756 L CB -0.694 41.433 42.059 0.112 0.000 0.904 756 L HN 0.339 nan 8.230 nan 0.000 0.435 757 H N -1.016 118.013 119.070 -0.069 0.000 2.353 757 H HA -0.152 4.404 4.556 0.001 0.000 0.300 757 H C 2.328 177.708 175.328 0.087 0.000 1.090 757 H CA 1.318 57.336 56.048 -0.049 0.000 1.327 757 H CB -0.092 29.566 29.762 -0.174 0.000 1.383 757 H HN 0.255 nan 8.280 nan 0.000 0.508 758 F N 0.910 120.954 119.950 0.156 0.000 2.095 758 F HA -0.253 4.274 4.527 0.001 0.000 0.298 758 F C 2.813 178.703 175.800 0.150 0.000 1.104 758 F CA 0.626 58.686 58.000 0.099 0.000 1.232 758 F CB -0.113 38.897 39.000 0.017 0.000 0.987 758 F HN 0.096 nan 8.300 nan 0.000 0.475 759 S N -0.448 115.477 115.700 0.376 0.000 2.368 759 S HA -0.184 4.286 4.470 0.001 0.000 0.225 759 S C 2.098 176.940 174.600 0.404 0.000 1.030 759 S CA 1.380 59.819 58.200 0.399 0.000 0.999 759 S CB -0.402 63.059 63.200 0.434 0.000 0.844 759 S HN 0.230 nan 8.310 nan 0.000 0.459 760 S N 1.373 117.256 115.700 0.306 0.000 2.345 760 S HA -0.115 4.355 4.470 0.001 0.000 0.220 760 S C 2.094 176.815 174.600 0.202 0.000 1.031 760 S CA 1.029 59.366 58.200 0.229 0.000 0.996 760 S CB -0.335 62.967 63.200 0.170 0.000 0.882 760 S HN 0.478 nan 8.310 nan 0.000 0.445 761 Q N 0.342 120.268 119.800 0.210 0.000 2.077 761 Q HA -0.113 4.228 4.340 0.001 0.000 0.206 761 Q C 2.242 178.351 176.000 0.182 0.000 0.989 761 Q CA 1.688 57.604 55.803 0.188 0.000 0.853 761 Q CB -0.341 28.522 28.738 0.209 0.000 0.907 761 Q HN 0.337 nan 8.270 nan 0.000 0.418 762 V N 0.503 120.553 119.914 0.226 0.000 2.358 762 V HA -0.258 3.862 4.120 0.001 0.000 0.246 762 V C 2.162 178.327 176.094 0.117 0.000 1.047 762 V CA 1.683 64.109 62.300 0.210 0.000 1.035 762 V CB -0.972 31.043 31.823 0.320 0.000 0.658 762 V HN 0.435 nan 8.190 nan 0.000 0.452 763 A N -0.934 121.981 122.820 0.157 0.000 1.972 763 A HA -0.290 4.031 4.320 0.001 0.000 0.219 763 A C 2.180 179.724 177.584 -0.067 0.000 1.169 763 A CA 1.958 53.963 52.037 -0.052 0.000 0.635 763 A CB -0.426 18.601 19.000 0.044 0.000 0.810 763 A HN 0.619 nan 8.150 nan 0.000 0.446 764 Q N -0.934 118.882 119.800 0.026 0.000 2.083 764 Q HA -0.053 4.288 4.340 0.001 0.000 0.198 764 Q C 2.261 178.176 176.000 -0.141 0.000 0.969 764 Q CA 1.146 56.974 55.803 0.042 0.000 0.838 764 Q CB -0.413 28.430 28.738 0.176 0.000 0.900 764 Q HN 0.676 nan 8.270 nan 0.000 0.436 765 G N 0.553 109.262 108.800 -0.152 0.000 2.421 765 G HA2 -0.242 3.719 3.960 0.001 0.000 0.216 765 G HA3 -0.242 3.719 3.960 0.001 0.000 0.216 765 G C 1.342 176.069 174.900 -0.288 0.000 1.171 765 G CA 0.738 45.678 45.100 -0.266 0.000 0.775 765 G HN 0.156 nan 8.290 nan 0.000 0.543 766 M N 1.153 120.503 119.600 -0.417 0.000 2.229 766 M HA 0.107 4.587 4.480 0.001 0.000 0.264 766 M C 2.963 178.859 176.300 -0.673 0.000 1.063 766 M CA 1.039 55.851 55.300 -0.813 0.000 1.114 766 M CB -1.205 30.389 32.600 -1.677 0.000 1.387 766 M HN 0.322 nan 8.290 nan 0.000 0.420 767 A N -0.340 122.263 122.820 -0.363 0.000 1.902 767 A HA -0.187 4.133 4.320 0.001 0.000 0.217 767 A C 2.101 179.662 177.584 -0.039 0.000 1.181 767 A CA 1.238 53.233 52.037 -0.070 0.000 0.623 767 A CB -0.988 18.037 19.000 0.043 0.000 0.818 767 A HN 0.408 nan 8.150 nan 0.000 0.443 768 F N 0.768 120.566 119.950 -0.253 0.000 2.102 768 F HA -0.131 4.396 4.527 0.001 0.000 0.298 768 F C 1.944 177.645 175.800 -0.164 0.000 1.105 768 F CA 1.559 59.434 58.000 -0.209 0.000 1.239 768 F CB -0.386 38.346 39.000 -0.447 0.000 0.991 768 F HN 0.135 nan 8.300 nan 0.000 0.474 769 L N -0.040 121.007 121.223 -0.292 0.000 2.012 769 L HA -0.242 4.098 4.340 0.001 0.000 0.210 769 L C 2.801 179.496 176.870 -0.292 0.000 1.073 769 L CA 1.402 56.013 54.840 -0.382 0.000 0.748 769 L CB -1.440 40.352 42.059 -0.445 0.000 0.891 769 L HN 0.256 nan 8.230 nan 0.000 0.431 770 A N 0.268 122.972 122.820 -0.195 0.000 1.940 770 A HA -0.229 4.092 4.320 0.001 0.000 0.219 770 A C 2.478 180.019 177.584 -0.072 0.000 1.176 770 A CA 2.051 54.048 52.037 -0.066 0.000 0.631 770 A CB -0.660 18.393 19.000 0.087 0.000 0.814 770 A HN 0.565 nan 8.150 nan 0.000 0.446 771 S N -0.979 114.657 115.700 -0.107 0.000 2.481 771 S HA -0.023 4.448 4.470 0.001 0.000 0.231 771 S C 1.289 175.825 174.600 -0.106 0.000 0.996 771 S CA 1.030 59.185 58.200 -0.075 0.000 0.942 771 S CB -0.050 63.120 63.200 -0.049 0.000 0.768 771 S HN 0.431 nan 8.310 nan 0.000 0.520 772 K N 1.371 121.652 120.400 -0.198 0.000 2.372 772 K HA 0.252 4.573 4.320 0.001 0.000 0.200 772 K C -0.143 176.422 176.600 -0.058 0.000 1.022 772 K CA -0.157 56.049 56.287 -0.135 0.000 1.125 772 K CB -0.324 32.025 32.500 -0.251 0.000 0.855 772 K HN 0.307 nan 8.250 nan 0.000 0.524 773 N N 0.594 119.249 118.700 -0.075 0.000 2.740 773 N HA -0.190 4.550 4.740 0.001 0.000 0.248 773 N C -0.649 174.813 175.510 -0.081 0.000 1.062 773 N CA 0.602 53.611 53.050 -0.068 0.000 0.704 773 N CB -2.004 36.447 38.487 -0.061 0.000 0.968 773 N HN 0.283 nan 8.380 nan 0.000 0.547 774 C N 1.307 120.533 119.300 -0.124 0.000 2.298 774 C HA 0.704 5.165 4.460 0.001 0.000 0.323 774 C C 0.798 175.665 174.990 -0.205 0.000 1.284 774 C CA -1.082 57.842 59.018 -0.157 0.000 1.577 774 C CB -0.513 27.107 27.740 -0.201 0.000 2.249 774 C HN 0.354 nan 8.230 nan 0.000 0.497 775 I N 4.572 125.052 120.570 -0.150 0.000 2.488 775 I HA 0.381 4.552 4.170 0.001 0.000 0.299 775 I C 1.058 177.033 176.117 -0.237 0.000 0.984 775 I CA -0.255 60.978 61.300 -0.111 0.000 1.250 775 I CB 0.894 38.903 38.000 0.015 0.000 1.389 775 I HN 0.763 nan 8.210 nan 0.000 0.488 776 H N 5.456 124.331 119.070 -0.325 0.000 2.320 776 H HA 0.163 4.719 4.556 0.001 0.000 0.309 776 H C 0.934 176.277 175.328 0.025 0.000 1.057 776 H CA 1.582 57.375 56.048 -0.424 0.000 1.374 776 H CB 0.436 30.015 29.762 -0.306 0.000 1.421 776 H HN 0.832 nan 8.280 nan 0.000 0.532 777 R N -0.706 120.014 120.500 0.366 0.000 3.785 777 R HA -0.156 4.184 4.340 0.001 0.000 0.476 777 R C -0.500 176.057 176.300 0.429 0.000 0.905 777 R CA 1.222 57.549 56.100 0.380 0.000 1.412 777 R CB -1.424 29.031 30.300 0.258 0.000 2.077 777 R HN 0.319 nan 8.270 nan 0.000 0.504 778 D N 0.617 121.386 120.400 0.615 0.000 2.952 778 D HA 0.171 4.812 4.640 0.001 0.000 0.373 778 D C -0.709 175.748 176.300 0.261 0.000 1.360 778 D CA -0.099 54.153 54.000 0.420 0.000 0.788 778 D CB 0.726 41.766 40.800 0.399 0.000 1.192 778 D HN -0.041 nan 8.370 nan 0.000 0.462 779 V N 1.185 121.136 119.914 0.062 0.000 2.485 779 V HA 0.616 4.737 4.120 0.001 0.000 0.287 779 V C 0.623 176.747 176.094 0.050 0.000 1.022 779 V CA 0.272 62.506 62.300 -0.110 0.000 1.067 779 V CB 0.437 32.270 31.823 0.016 0.000 0.967 779 V HN 0.462 nan 8.190 nan 0.000 0.479 780 A N 4.228 127.042 122.820 -0.011 0.000 2.597 780 A HA 0.761 5.082 4.320 0.001 0.000 0.292 780 A C 0.600 178.218 177.584 0.057 0.000 1.057 780 A CA 0.016 52.000 52.037 -0.088 0.000 0.674 780 A CB 0.802 19.337 19.000 -0.774 0.000 1.278 780 A HN 1.083 nan 8.150 nan 0.000 0.416 781 A N 0.725 123.639 122.820 0.156 0.000 1.972 781 A HA -0.132 4.189 4.320 0.001 0.000 0.219 781 A C 1.930 179.562 177.584 0.081 0.000 1.169 781 A CA 1.986 54.099 52.037 0.126 0.000 0.635 781 A CB -0.622 18.475 19.000 0.163 0.000 0.810 781 A HN 1.114 nan 8.150 nan 0.000 0.446 782 R N -0.709 119.820 120.500 0.049 0.000 2.193 782 R HA -0.031 4.309 4.340 0.001 0.000 0.229 782 R C 0.099 176.462 176.300 0.105 0.000 1.110 782 R CA 1.491 57.619 56.100 0.047 0.000 0.988 782 R CB -0.440 29.864 30.300 0.006 0.000 0.871 782 R HN 0.310 nan 8.270 nan 0.000 0.458 783 N N 0.967 119.769 118.700 0.170 0.000 2.376 783 N HA 0.157 4.897 4.740 0.001 0.000 0.249 783 N C -1.330 174.437 175.510 0.428 0.000 1.140 783 N CA 0.012 53.299 53.050 0.395 0.000 0.870 783 N CB 1.521 40.250 38.487 0.404 0.000 1.124 783 N HN -0.029 nan 8.380 nan 0.000 0.505 784 V N 1.648 121.712 119.914 0.249 0.000 2.483 784 V HA 0.388 4.509 4.120 0.001 0.000 0.297 784 V C -0.376 175.769 176.094 0.084 0.000 1.027 784 V CA -0.780 61.633 62.300 0.189 0.000 0.855 784 V CB 2.089 33.959 31.823 0.078 0.000 0.995 784 V HN -0.023 nan 8.190 nan 0.000 0.424 785 L N 5.374 126.654 121.223 0.095 0.000 2.344 785 L HA 0.621 4.962 4.340 0.001 0.000 0.272 785 L C -0.243 176.586 176.870 -0.068 0.000 1.035 785 L CA -0.300 54.515 54.840 -0.043 0.000 0.807 785 L CB 1.626 43.625 42.059 -0.100 0.000 1.237 785 L HN 0.436 nan 8.230 nan 0.000 0.442 786 L N 1.199 122.355 121.223 -0.112 0.000 2.313 786 L HA 0.562 4.903 4.340 0.001 0.000 0.283 786 L C 0.218 177.043 176.870 -0.075 0.000 1.013 786 L CA -0.204 54.583 54.840 -0.088 0.000 0.816 786 L CB 1.767 43.737 42.059 -0.148 0.000 1.236 786 L HN 0.611 nan 8.230 nan 0.000 0.419 787 T N 0.850 115.368 114.554 -0.060 0.000 2.797 787 T HA 0.335 4.685 4.350 0.001 0.000 0.267 787 T C 0.144 174.798 174.700 -0.078 0.000 0.986 787 T CA -0.743 61.263 62.100 -0.157 0.000 0.999 787 T CB 0.839 69.628 68.868 -0.133 0.000 1.508 787 T HN 0.549 nan 8.240 nan 0.000 0.595 788 N N 0.906 119.527 118.700 -0.131 0.000 2.292 788 N HA 0.111 4.852 4.740 0.001 0.000 0.258 788 N C 1.133 176.684 175.510 0.069 0.000 1.261 788 N CA 1.526 54.557 53.050 -0.033 0.000 0.845 788 N CB 0.274 38.733 38.487 -0.048 0.000 1.064 788 N HN 1.014 nan 8.380 nan 0.000 0.471 789 G N 1.483 110.369 108.800 0.142 0.000 2.162 789 G HA2 -0.326 3.634 3.960 0.001 0.000 0.260 789 G HA3 -0.326 3.634 3.960 0.001 0.000 0.260 789 G C 0.183 175.201 174.900 0.198 0.000 0.976 789 G CA 0.462 45.650 45.100 0.146 0.000 0.655 789 G HN 0.941 nan 8.290 nan 0.000 0.533 790 H N -2.490 116.668 119.070 0.146 0.000 2.862 790 H HA -0.169 4.387 4.556 0.001 0.000 0.290 790 H C 0.786 176.190 175.328 0.128 0.000 1.211 790 H CA 1.047 57.113 56.048 0.030 0.000 1.140 790 H CB -1.975 27.690 29.762 -0.161 0.000 1.341 790 H HN 0.600 nan 8.280 nan 0.000 0.392 791 V N 0.464 120.474 119.914 0.159 0.000 2.530 791 V HA 0.427 4.547 4.120 0.001 0.000 0.282 791 V C 1.138 177.303 176.094 0.119 0.000 1.048 791 V CA 0.236 62.625 62.300 0.148 0.000 0.997 791 V CB 1.567 33.440 31.823 0.083 0.000 0.987 791 V HN 0.524 nan 8.190 nan 0.000 0.477 792 A N 5.894 128.809 122.820 0.158 0.000 2.354 792 A HA 0.657 4.977 4.320 0.001 0.000 0.269 792 A C 0.031 177.682 177.584 0.112 0.000 1.109 792 A CA -0.342 51.753 52.037 0.097 0.000 0.800 792 A CB 0.389 19.462 19.000 0.121 0.000 1.045 792 A HN 0.856 nan 8.150 nan 0.000 0.489 793 K N 0.782 121.249 120.400 0.112 0.000 2.469 793 K HA 0.614 4.935 4.320 0.001 0.000 0.254 793 K C -1.067 175.673 176.600 0.234 0.000 0.939 793 K CA -0.429 55.952 56.287 0.157 0.000 0.812 793 K CB 2.318 34.896 32.500 0.130 0.000 1.301 793 K HN 0.765 nan 8.250 nan 0.000 0.433 794 I N -1.986 118.739 120.570 0.258 0.000 2.740 794 I HA 0.904 5.074 4.170 0.001 0.000 0.303 794 I C -0.182 176.074 176.117 0.233 0.000 1.044 794 I CA -0.723 60.764 61.300 0.311 0.000 1.064 794 I CB 2.295 40.499 38.000 0.340 0.000 1.249 794 I HN 0.642 nan 8.210 nan 0.000 0.433 795 G N 1.883 110.518 108.800 -0.275 0.000 2.576 795 G HA2 0.217 4.177 3.960 0.001 0.000 0.290 795 G HA3 0.217 4.177 3.960 0.001 0.000 0.290 795 G C -2.170 171.660 174.900 -1.784 0.000 1.442 795 G CA -0.559 43.984 45.100 -0.929 0.000 0.792 795 G HN 0.696 nan 8.290 nan 0.000 0.491 796 D N 0.119 119.296 120.400 -2.038 0.000 2.344 796 D HA 0.267 4.907 4.640 0.001 0.000 0.253 796 D C 0.116 175.942 176.300 -0.789 0.000 1.255 796 D CA -0.204 52.848 54.000 -1.580 0.000 0.894 796 D CB 0.260 40.183 40.800 -1.462 0.000 1.067 796 D HN 0.241 nan 8.370 nan 0.000 0.492 797 F N 1.331 121.117 119.950 -0.272 0.000 2.661 797 F HA 0.229 4.757 4.527 0.001 0.000 0.306 797 F C 2.243 177.976 175.800 -0.112 0.000 1.094 797 F CA -0.759 57.146 58.000 -0.158 0.000 1.254 797 F CB 0.778 39.730 39.000 -0.081 0.000 1.040 797 F HN 0.442 nan 8.300 nan 0.000 0.562 798 G N 1.912 110.718 108.800 0.011 0.000 2.529 798 G HA2 -0.289 3.671 3.960 0.001 0.000 0.219 798 G HA3 -0.289 3.671 3.960 0.001 0.000 0.219 798 G C 1.668 176.586 174.900 0.030 0.000 1.177 798 G CA 0.671 45.781 45.100 0.017 0.000 0.773 798 G HN 0.330 nan 8.290 nan 0.000 0.573 799 L N 0.954 122.204 121.223 0.044 0.000 2.189 799 L HA -0.019 4.322 4.340 0.001 0.000 0.214 799 L C 2.486 179.364 176.870 0.014 0.000 1.097 799 L CA 2.322 57.214 54.840 0.087 0.000 0.764 799 L CB -0.703 41.381 42.059 0.042 0.000 0.900 799 L HN 0.308 nan 8.230 nan 0.000 0.436 800 A N -0.445 122.368 122.820 -0.012 0.000 2.387 800 A HA 0.109 4.429 4.320 0.001 0.000 0.234 800 A C 0.826 178.364 177.584 -0.076 0.000 1.253 800 A CA -0.363 51.643 52.037 -0.052 0.000 0.894 800 A CB -0.195 18.772 19.000 -0.054 0.000 0.963 800 A HN 0.324 nan 8.150 nan 0.000 0.508 801 R N 1.072 121.521 120.500 -0.084 0.000 2.221 801 R HA 0.277 4.617 4.340 0.001 0.000 0.327 801 R C -0.809 175.357 176.300 -0.222 0.000 1.033 801 R CA -0.556 55.469 56.100 -0.124 0.000 0.887 801 R CB 0.231 30.464 30.300 -0.112 0.000 1.057 801 R HN 0.117 nan 8.270 nan 0.000 0.455 802 D N 5.062 125.349 120.400 -0.189 0.000 2.767 802 D HA 0.020 4.661 4.640 0.001 0.000 0.231 802 D C 0.855 177.011 176.300 -0.240 0.000 1.105 802 D CA 0.130 54.006 54.000 -0.207 0.000 1.024 802 D CB -0.288 40.435 40.800 -0.128 0.000 1.123 802 D HN 0.684 nan 8.370 nan 0.000 0.470 803 I N 0.785 121.131 120.570 -0.374 0.000 2.264 803 I HA -0.288 3.882 4.170 0.001 0.000 0.248 803 I C 2.018 177.989 176.117 -0.242 0.000 1.111 803 I CA 0.653 61.657 61.300 -0.493 0.000 1.382 803 I CB -0.134 37.493 38.000 -0.623 0.000 1.060 803 I HN 0.357 nan 8.210 nan 0.000 0.418 804 M N -0.011 119.469 119.600 -0.200 0.000 2.213 804 M HA -0.150 4.330 4.480 0.001 0.000 0.263 804 M C 1.099 177.371 176.300 -0.046 0.000 1.062 804 M CA 1.553 56.792 55.300 -0.100 0.000 1.105 804 M CB -1.116 31.415 32.600 -0.115 0.000 1.385 804 M HN 0.289 nan 8.290 nan 0.000 0.417 805 N N 0.330 118.996 118.700 -0.056 0.000 2.238 805 N HA 0.041 4.781 4.740 0.001 0.000 0.222 805 N C -0.375 175.148 175.510 0.020 0.000 1.133 805 N CA 0.101 53.141 53.050 -0.016 0.000 0.854 805 N CB 0.731 39.199 38.487 -0.031 0.000 1.041 805 N HN 0.229 nan 8.380 nan 0.000 0.510 806 D N 0.774 121.206 120.400 0.054 0.000 2.427 806 D HA 0.099 4.739 4.640 0.001 0.000 0.226 806 D C 0.960 177.376 176.300 0.194 0.000 1.076 806 D CA -0.309 53.774 54.000 0.138 0.000 0.849 806 D CB 1.060 41.989 40.800 0.215 0.000 1.052 806 D HN 0.037 nan 8.370 nan 0.000 0.515 807 S N 2.668 118.447 115.700 0.132 0.000 2.537 807 S HA -0.146 4.324 4.470 0.001 0.000 0.240 807 S C 1.188 175.862 174.600 0.122 0.000 0.981 807 S CA 0.549 58.816 58.200 0.112 0.000 0.948 807 S CB -0.415 62.828 63.200 0.072 0.000 0.759 807 S HN 0.520 nan 8.310 nan 0.000 0.531 808 N N -0.185 118.607 118.700 0.153 0.000 2.494 808 N HA 0.078 4.818 4.740 0.001 0.000 0.182 808 N C -0.818 174.648 175.510 -0.074 0.000 1.076 808 N CA 0.440 53.545 53.050 0.091 0.000 0.908 808 N CB 0.010 38.520 38.487 0.038 0.000 0.967 808 N HN 0.457 nan 8.380 nan 0.000 0.449 809 Y N 1.168 121.522 120.300 0.090 0.000 2.417 809 Y HA 0.282 4.832 4.550 0.001 0.000 0.336 809 Y C -0.047 175.898 175.900 0.075 0.000 0.961 809 Y CA -0.955 57.197 58.100 0.086 0.000 1.215 809 Y CB 0.495 38.988 38.460 0.055 0.000 1.120 809 Y HN -0.111 nan 8.280 nan 0.000 0.499 810 I N 4.149 124.818 120.570 0.165 0.000 2.529 810 I HA 0.068 4.239 4.170 0.001 0.000 0.284 810 I C 0.254 176.455 176.117 0.139 0.000 1.082 810 I CA -0.653 60.722 61.300 0.125 0.000 1.406 810 I CB 0.763 38.822 38.000 0.097 0.000 1.405 810 I HN 0.201 nan 8.210 nan 0.000 0.548 811 V N 7.247 127.227 119.914 0.110 0.000 2.521 811 V HA 0.097 4.218 4.120 0.001 0.000 0.286 811 V C 0.873 177.024 176.094 0.095 0.000 1.034 811 V CA -0.293 62.066 62.300 0.097 0.000 1.045 811 V CB 0.492 32.360 31.823 0.074 0.000 0.974 811 V HN 0.716 nan 8.190 nan 0.000 0.480 812 K N 3.534 123.987 120.400 0.090 0.000 3.237 812 K HA 0.434 4.754 4.320 0.001 0.000 0.197 812 K C 1.034 177.668 176.600 0.058 0.000 1.133 812 K CA 0.506 56.838 56.287 0.076 0.000 0.944 812 K CB 0.073 32.622 32.500 0.081 0.000 0.952 812 K HN 0.991 nan 8.250 nan 0.000 0.515 813 G N 2.345 111.177 108.800 0.053 0.000 4.610 813 G HA2 -0.440 3.521 3.960 0.001 0.000 0.323 813 G HA3 -0.440 3.521 3.960 0.001 0.000 0.323 813 G C 0.479 175.404 174.900 0.041 0.000 1.377 813 G CA 0.490 45.615 45.100 0.041 0.000 1.023 813 G HN 0.610 nan 8.290 nan 0.000 0.755 814 N N 2.706 121.429 118.700 0.038 0.000 2.383 814 N HA 0.519 5.260 4.740 0.001 0.000 0.192 814 N C 0.474 176.012 175.510 0.047 0.000 1.141 814 N CA 1.648 54.719 53.050 0.035 0.000 0.851 814 N CB 0.454 38.954 38.487 0.022 0.000 0.976 814 N HN 1.756 nan 8.380 nan 0.000 0.465 815 A N 0.044 122.902 122.820 0.063 0.000 2.557 815 A HA 0.741 5.062 4.320 0.001 0.000 0.292 815 A C -1.421 176.227 177.584 0.107 0.000 1.139 815 A CA -0.839 51.248 52.037 0.082 0.000 0.665 815 A CB 1.108 20.156 19.000 0.081 0.000 1.285 815 A HN 0.122 nan 8.150 nan 0.000 0.433 816 R N -0.111 120.470 120.500 0.135 0.000 2.451 816 R HA 0.712 5.052 4.340 0.001 0.000 0.307 816 R C -1.499 174.976 176.300 0.291 0.000 0.965 816 R CA -0.068 56.146 56.100 0.189 0.000 0.865 816 R CB 1.143 31.531 30.300 0.147 0.000 1.174 816 R HN 0.613 nan 8.270 nan 0.000 0.455 817 L N 4.560 125.952 121.223 0.281 0.000 2.354 817 L HA 0.635 4.976 4.340 0.001 0.000 0.269 817 L C -1.903 175.074 176.870 0.179 0.000 1.005 817 L CA -2.123 52.887 54.840 0.283 0.000 0.819 817 L CB 2.597 44.786 42.059 0.217 0.000 1.311 817 L HN 0.457 nan 8.230 nan 0.000 0.423 818 P HA 0.061 nan 4.420 nan 0.000 0.225 818 P C 1.002 178.443 177.300 0.235 0.000 1.813 818 P CA -0.155 62.892 63.100 -0.088 0.000 1.013 818 P CB 0.474 32.007 31.700 -0.279 0.000 1.961 819 V N 2.322 122.339 119.914 0.173 0.000 2.317 819 V HA -0.290 3.830 4.120 0.001 0.000 0.251 819 V C 2.453 178.663 176.094 0.193 0.000 1.065 819 V CA 1.993 64.395 62.300 0.170 0.000 1.049 819 V CB -1.014 30.885 31.823 0.127 0.000 0.651 819 V HN 0.398 nan 8.190 nan 0.000 0.450 820 K N -1.520 118.946 120.400 0.111 0.000 2.360 820 K HA -0.159 4.162 4.320 0.001 0.000 0.201 820 K C 1.759 178.381 176.600 0.036 0.000 1.046 820 K CA 1.249 57.522 56.287 -0.024 0.000 0.945 820 K CB -0.125 32.147 32.500 -0.381 0.000 0.750 820 K HN 0.605 nan 8.250 nan 0.000 0.464 821 W N 0.285 121.720 121.300 0.226 0.000 3.177 821 W HA 0.223 4.883 4.660 0.001 0.000 0.309 821 W C 0.317 177.034 176.519 0.330 0.000 1.224 821 W CA -0.329 57.193 57.345 0.295 0.000 1.718 821 W CB 0.220 29.802 29.460 0.202 0.000 1.078 821 W HN -0.018 nan 8.180 nan 0.000 0.618 822 M N 0.610 120.420 119.600 0.348 0.000 2.216 822 M HA 0.368 4.848 4.480 0.001 0.000 0.356 822 M C 0.636 176.686 176.300 -0.417 0.000 1.205 822 M CA -0.215 55.121 55.300 0.060 0.000 1.122 822 M CB 1.197 33.791 32.600 -0.009 0.000 1.571 822 M HN -0.272 nan 8.290 nan 0.000 0.464 823 A N 5.043 127.459 122.820 -0.674 0.000 2.425 823 A HA 0.285 4.606 4.320 0.001 0.000 0.242 823 A C -1.471 175.521 177.584 -0.987 0.000 1.077 823 A CA -1.175 50.063 52.037 -1.332 0.000 0.781 823 A CB -0.444 18.199 19.000 -0.596 0.000 1.020 823 A HN 0.694 nan 8.150 nan 0.000 0.494 824 P HA -0.251 nan 4.420 nan 0.000 0.215 824 P C 1.097 178.125 177.300 -0.452 0.000 1.157 824 P CA 1.798 64.508 63.100 -0.650 0.000 0.868 824 P CB -0.026 31.542 31.700 -0.220 0.000 0.788 825 E N 0.488 120.510 120.200 -0.297 0.000 2.160 825 E HA -0.126 4.224 4.350 0.001 0.000 0.195 825 E C 1.836 178.253 176.600 -0.304 0.000 0.991 825 E CA 1.393 57.679 56.400 -0.190 0.000 0.810 825 E CB -1.212 28.401 29.700 -0.145 0.000 0.742 825 E HN 0.192 nan 8.360 nan 0.000 0.466 826 S N 1.006 116.414 115.700 -0.486 0.000 2.387 826 S HA 0.025 4.495 4.470 0.001 0.000 0.226 826 S C 2.143 176.440 174.600 -0.506 0.000 1.026 826 S CA 0.964 58.735 58.200 -0.715 0.000 0.972 826 S CB -0.190 62.422 63.200 -0.981 0.000 0.814 826 S HN 0.247 nan 8.310 nan 0.000 0.477 827 I N 0.330 120.574 120.570 -0.543 0.000 2.193 827 I HA -0.120 4.051 4.170 0.001 0.000 0.240 827 I C 1.673 177.512 176.117 -0.464 0.000 1.084 827 I CA 1.320 62.293 61.300 -0.544 0.000 1.365 827 I CB -0.303 37.184 38.000 -0.855 0.000 1.064 827 I HN 0.225 nan 8.210 nan 0.000 0.410 828 F N 0.231 120.068 119.950 -0.188 0.000 2.416 828 F HA -0.036 4.492 4.527 0.001 0.000 0.296 828 F C 1.480 177.206 175.800 -0.124 0.000 1.099 828 F CA 0.614 58.512 58.000 -0.170 0.000 1.427 828 F CB -0.371 38.530 39.000 -0.165 0.000 1.079 828 F HN 0.081 nan 8.300 nan 0.000 0.536 829 D N -1.966 118.445 120.400 0.019 0.000 2.513 829 D HA 0.136 4.776 4.640 0.001 0.000 0.222 829 D C 0.567 176.866 176.300 -0.002 0.000 1.210 829 D CA 0.280 54.285 54.000 0.007 0.000 0.825 829 D CB 0.040 40.841 40.800 0.001 0.000 1.037 829 D HN 0.129 nan 8.370 nan 0.000 0.506 830 C N 0.869 120.159 119.300 -0.017 0.000 4.233 830 C HA -0.160 4.301 4.460 0.001 0.000 0.292 830 C C 0.775 175.869 174.990 0.173 0.000 1.469 830 C CA -0.167 58.925 59.018 0.122 0.000 2.013 830 C CB -2.874 24.954 27.740 0.147 0.000 1.282 830 C HN 0.166 nan 8.230 nan 0.000 0.796 831 V N 0.579 120.463 119.914 -0.050 0.000 2.432 831 V HA 0.430 4.551 4.120 0.001 0.000 0.275 831 V C -0.166 175.843 176.094 -0.141 0.000 1.043 831 V CA 0.227 62.522 62.300 -0.008 0.000 0.925 831 V CB 0.865 32.655 31.823 -0.055 0.000 0.985 831 V HN 0.349 nan 8.190 nan 0.000 0.466 832 Y N 3.184 123.474 120.300 -0.017 0.000 2.326 832 Y HA 0.623 5.173 4.550 0.001 0.000 0.329 832 Y C 0.512 176.410 175.900 -0.004 0.000 0.973 832 Y CA -0.696 57.404 58.100 -0.001 0.000 1.162 832 Y CB 2.078 40.547 38.460 0.014 0.000 1.147 832 Y HN 0.764 nan 8.280 nan 0.000 0.456 833 T N -2.682 111.938 114.554 0.110 0.000 2.716 833 T HA 0.415 4.765 4.350 0.001 0.000 0.286 833 T C 0.588 175.337 174.700 0.082 0.000 1.052 833 T CA -0.682 61.456 62.100 0.063 0.000 1.024 833 T CB 0.869 69.746 68.868 0.014 0.000 1.349 833 T HN 0.127 nan 8.240 nan 0.000 0.525 834 V N 1.327 121.278 119.914 0.061 0.000 2.490 834 V HA -0.115 4.005 4.120 0.001 0.000 0.250 834 V C 2.765 178.919 176.094 0.100 0.000 1.061 834 V CA 1.592 63.959 62.300 0.112 0.000 1.064 834 V CB -0.840 31.036 31.823 0.089 0.000 0.670 834 V HN 0.735 nan 8.190 nan 0.000 0.461 835 Q N -0.338 119.482 119.800 0.034 0.000 2.297 835 Q HA -0.059 4.281 4.340 0.001 0.000 0.204 835 Q C 2.459 178.507 176.000 0.080 0.000 0.962 835 Q CA 1.320 57.128 55.803 0.009 0.000 0.879 835 Q CB -0.385 28.348 28.738 -0.007 0.000 0.947 835 Q HN 0.650 nan 8.270 nan 0.000 0.462 836 S N 1.260 117.014 115.700 0.089 0.000 2.371 836 S HA -0.097 4.374 4.470 0.001 0.000 0.224 836 S C 1.332 176.072 174.600 0.232 0.000 1.029 836 S CA 0.977 59.236 58.200 0.099 0.000 0.978 836 S CB -0.088 63.117 63.200 0.008 0.000 0.833 836 S HN 0.328 nan 8.310 nan 0.000 0.466 837 D N 1.321 121.874 120.400 0.255 0.000 2.182 837 D HA -0.060 4.581 4.640 0.001 0.000 0.201 837 D C 1.971 178.550 176.300 0.465 0.000 0.986 837 D CA 0.621 54.845 54.000 0.372 0.000 0.847 837 D CB -0.404 40.635 40.800 0.399 0.000 0.942 837 D HN 0.173 nan 8.370 nan 0.000 0.467 838 V N 0.820 120.861 119.914 0.212 0.000 2.343 838 V HA -0.202 3.918 4.120 0.001 0.000 0.247 838 V C 2.176 178.422 176.094 0.253 0.000 1.051 838 V CA 1.307 63.572 62.300 -0.058 0.000 1.036 838 V CB -0.455 31.144 31.823 -0.372 0.000 0.654 838 V HN 0.398 nan 8.190 nan 0.000 0.451 839 W N 1.211 122.602 121.300 0.153 0.000 2.333 839 W HA -0.220 4.440 4.660 0.001 0.000 0.316 839 W C 2.539 179.293 176.519 0.392 0.000 1.215 839 W CA 2.218 59.731 57.345 0.281 0.000 1.278 839 W CB -0.691 28.911 29.460 0.237 0.000 1.154 839 W HN 0.328 nan 8.180 nan 0.000 0.486 840 S N 0.010 116.149 115.700 0.732 0.000 2.383 840 S HA -0.289 4.181 4.470 0.001 0.000 0.229 840 S C 1.506 176.428 174.600 0.537 0.000 1.030 840 S CA 1.782 60.376 58.200 0.656 0.000 1.002 840 S CB -1.112 62.404 63.200 0.526 0.000 0.829 840 S HN 0.450 nan 8.310 nan 0.000 0.467 841 Y N 2.402 122.926 120.300 0.373 0.000 2.224 841 Y HA -0.059 4.492 4.550 0.001 0.000 0.289 841 Y C 2.324 178.362 175.900 0.230 0.000 1.146 841 Y CA 1.134 59.426 58.100 0.319 0.000 1.182 841 Y CB -0.899 37.806 38.460 0.409 0.000 0.983 841 Y HN 0.212 nan 8.280 nan 0.000 0.524 842 G N 0.829 109.714 108.800 0.140 0.000 2.418 842 G HA2 -0.239 3.722 3.960 0.001 0.000 0.217 842 G HA3 -0.239 3.722 3.960 0.001 0.000 0.217 842 G C 1.550 176.535 174.900 0.142 0.000 1.158 842 G CA 1.224 46.191 45.100 -0.222 0.000 0.771 842 G HN 0.396 nan 8.290 nan 0.000 0.545 843 I N 0.719 121.581 120.570 0.487 0.000 2.226 843 I HA -0.078 4.092 4.170 0.001 0.000 0.245 843 I C 2.628 178.995 176.117 0.417 0.000 1.100 843 I CA 0.736 62.311 61.300 0.459 0.000 1.374 843 I CB -1.104 37.039 38.000 0.238 0.000 1.057 843 I HN 0.194 nan 8.210 nan 0.000 0.413 844 L N 0.993 122.421 121.223 0.343 0.000 2.046 844 L HA -0.153 4.187 4.340 0.001 0.000 0.208 844 L C 2.344 179.305 176.870 0.152 0.000 1.077 844 L CA 1.737 56.734 54.840 0.261 0.000 0.747 844 L CB -0.761 41.366 42.059 0.114 0.000 0.896 844 L HN 0.099 nan 8.230 nan 0.000 0.432 845 L N -1.854 119.370 121.223 0.002 0.000 2.042 845 L HA -0.251 4.090 4.340 0.001 0.000 0.210 845 L C 2.441 179.528 176.870 0.361 0.000 1.076 845 L CA 1.875 56.784 54.840 0.116 0.000 0.749 845 L CB -0.720 41.328 42.059 -0.019 0.000 0.893 845 L HN 0.537 nan 8.230 nan 0.000 0.432 846 W N 1.308 122.720 121.300 0.187 0.000 2.363 846 W HA -0.202 4.458 4.660 0.001 0.000 0.296 846 W C 2.411 179.055 176.519 0.209 0.000 1.212 846 W CA 1.678 59.168 57.345 0.241 0.000 1.260 846 W CB 0.039 29.671 29.460 0.287 0.000 1.131 846 W HN 0.108 nan 8.180 nan 0.000 0.530 847 E N 0.014 120.481 120.200 0.445 0.000 2.072 847 E HA -0.237 4.114 4.350 0.001 0.000 0.191 847 E C 2.154 178.795 176.600 0.068 0.000 0.985 847 E CA 1.693 58.252 56.400 0.265 0.000 0.801 847 E CB -0.475 29.451 29.700 0.376 0.000 0.750 847 E HN 0.353 nan 8.360 nan 0.000 0.452 848 I N 0.297 120.915 120.570 0.081 0.000 2.127 848 I HA -0.259 3.912 4.170 0.001 0.000 0.241 848 I C 1.701 177.686 176.117 -0.220 0.000 1.075 848 I CA 1.288 62.545 61.300 -0.072 0.000 1.334 848 I CB -0.170 37.759 38.000 -0.117 0.000 1.040 848 I HN 0.046 nan 8.210 nan 0.000 0.405 849 F N 0.499 120.443 119.950 -0.010 0.000 2.802 849 F HA -0.037 4.490 4.527 0.001 0.000 0.300 849 F C 2.130 177.910 175.800 -0.033 0.000 1.168 849 F CA 0.487 58.484 58.000 -0.005 0.000 1.433 849 F CB -0.254 38.751 39.000 0.008 0.000 1.115 849 F HN 0.094 nan 8.300 nan 0.000 0.582 850 S N -1.165 114.475 115.700 -0.100 0.000 2.629 850 S HA 0.213 4.684 4.470 0.001 0.000 0.236 850 S C 0.645 175.192 174.600 -0.088 0.000 1.010 850 S CA -0.236 57.847 58.200 -0.195 0.000 0.981 850 S CB -0.464 62.248 63.200 -0.815 0.000 0.919 850 S HN 0.256 nan 8.310 nan 0.000 0.514 851 L N 0.993 122.150 121.223 -0.111 0.000 3.678 851 L HA -0.230 4.111 4.340 0.001 0.000 0.425 851 L C 1.133 177.956 176.870 -0.080 0.000 1.240 851 L CA 0.390 55.141 54.840 -0.149 0.000 0.876 851 L CB -2.207 39.701 42.059 -0.253 0.000 1.766 851 L HN 0.795 nan 8.230 nan 0.000 0.917 852 G N -1.054 107.723 108.800 -0.039 0.000 2.131 852 G HA2 -0.250 3.711 3.960 0.001 0.000 0.223 852 G HA3 -0.250 3.711 3.960 0.001 0.000 0.223 852 G C 0.185 175.133 174.900 0.081 0.000 0.990 852 G CA 0.129 45.252 45.100 0.038 0.000 0.671 852 G HN 0.309 nan 8.290 nan 0.000 0.521 853 L N 0.516 121.760 121.223 0.036 0.000 2.464 853 L HA 0.241 4.582 4.340 0.001 0.000 0.264 853 L C 1.193 178.264 176.870 0.335 0.000 1.199 853 L CA -0.539 54.382 54.840 0.135 0.000 0.818 853 L CB 0.484 42.585 42.059 0.071 0.000 1.102 853 L HN 0.328 nan 8.230 nan 0.000 0.473 854 N N 1.981 120.864 118.700 0.306 0.000 2.520 854 N HA 0.187 4.927 4.740 0.001 0.000 0.273 854 N C -2.481 173.172 175.510 0.239 0.000 1.155 854 N CA -1.292 51.927 53.050 0.281 0.000 0.967 854 N CB 1.279 39.878 38.487 0.186 0.000 1.092 854 N HN 0.233 nan 8.380 nan 0.000 0.457 855 P HA -0.040 nan 4.420 nan 0.000 0.266 855 P C -0.848 176.225 177.300 -0.377 0.000 1.193 855 P CA 0.532 63.288 63.100 -0.572 0.000 0.770 855 P CB -0.012 31.211 31.700 -0.795 0.000 0.836 856 Y N -0.155 119.845 120.300 -0.501 0.000 3.027 856 Y HA -0.171 4.380 4.550 0.001 0.000 0.195 856 Y C -1.480 174.352 175.900 -0.114 0.000 1.381 856 Y CA -0.345 57.622 58.100 -0.222 0.000 1.015 856 Y CB -2.424 35.953 38.460 -0.137 0.000 1.329 856 Y HN 0.402 nan 8.280 nan 0.000 0.462 857 P HA 0.059 nan 4.420 nan 0.000 0.260 857 P C 1.243 178.587 177.300 0.074 0.000 1.172 857 P CA 1.929 65.090 63.100 0.102 0.000 0.760 857 P CB 1.050 32.857 31.700 0.177 0.000 0.773 858 G N 3.226 112.055 108.800 0.048 0.000 2.212 858 G HA2 -0.275 3.685 3.960 0.001 0.000 0.266 858 G HA3 -0.275 3.685 3.960 0.001 0.000 0.266 858 G C 0.191 175.090 174.900 -0.002 0.000 0.978 858 G CA -0.017 45.098 45.100 0.025 0.000 0.632 858 G HN 0.549 nan 8.290 nan 0.000 0.537 859 I N 1.730 122.296 120.570 -0.006 0.000 2.342 859 I HA 0.406 4.576 4.170 0.001 0.000 0.291 859 I C 0.858 176.886 176.117 -0.148 0.000 1.010 859 I CA -0.733 60.537 61.300 -0.051 0.000 1.308 859 I CB 1.095 39.095 38.000 0.000 0.000 1.400 859 I HN -0.024 nan 8.210 nan 0.000 0.488 860 L N 6.356 127.485 121.223 -0.157 0.000 2.399 860 L HA 0.355 4.696 4.340 0.001 0.000 0.266 860 L C -0.107 176.548 176.870 -0.358 0.000 1.114 860 L CA -0.912 53.801 54.840 -0.213 0.000 0.804 860 L CB 1.482 43.466 42.059 -0.125 0.000 1.146 860 L HN 0.272 nan 8.230 nan 0.000 0.451 861 V N 3.296 122.940 119.914 -0.449 0.000 2.415 861 V HA 0.151 4.271 4.120 0.001 0.000 0.267 861 V C -0.058 175.849 176.094 -0.312 0.000 1.042 861 V CA 0.023 61.961 62.300 -0.603 0.000 1.000 861 V CB -0.045 31.457 31.823 -0.535 0.000 1.015 861 V HN 1.024 nan 8.190 nan 0.000 0.478 862 N N 2.503 121.031 118.700 -0.288 0.000 3.526 862 N HA 0.228 4.969 4.740 0.001 0.000 0.328 862 N C 0.640 176.133 175.510 -0.029 0.000 1.601 862 N CA -0.208 52.788 53.050 -0.091 0.000 0.834 862 N CB 0.728 39.190 38.487 -0.042 0.000 1.983 862 N HN 0.011 nan 8.380 nan 0.000 0.579 863 S N -0.363 115.407 115.700 0.117 0.000 2.370 863 S HA -0.124 4.347 4.470 0.001 0.000 0.226 863 S C 1.273 175.932 174.600 0.097 0.000 1.033 863 S CA 1.521 59.835 58.200 0.191 0.000 1.011 863 S CB -0.455 62.814 63.200 0.115 0.000 0.852 863 S HN 0.516 nan 8.310 nan 0.000 0.457 864 K N 1.131 121.541 120.400 0.017 0.000 2.032 864 K HA -0.005 4.315 4.320 0.001 0.000 0.209 864 K C 1.626 178.186 176.600 -0.068 0.000 1.048 864 K CA 1.119 57.389 56.287 -0.028 0.000 0.927 864 K CB -0.784 31.689 32.500 -0.045 0.000 0.712 864 K HN 0.335 nan 8.250 nan 0.000 0.441 865 F N 0.453 120.237 119.950 -0.277 0.000 2.065 865 F HA -0.298 4.230 4.527 0.001 0.000 0.298 865 F C 1.804 177.430 175.800 -0.290 0.000 1.112 865 F CA 1.604 59.362 58.000 -0.404 0.000 1.212 865 F CB -0.691 37.952 39.000 -0.596 0.000 0.975 865 F HN 0.096 nan 8.300 nan 0.000 0.476 866 Y N 0.452 120.724 120.300 -0.048 0.000 2.114 866 Y HA -0.288 4.263 4.550 0.001 0.000 0.282 866 Y C 2.525 178.380 175.900 -0.075 0.000 1.165 866 Y CA 1.759 59.859 58.100 0.001 0.000 1.148 866 Y CB -0.553 38.041 38.460 0.223 0.000 0.972 866 Y HN 0.027 nan 8.280 nan 0.000 0.504 867 K N 0.143 120.566 120.400 0.038 0.000 2.097 867 K HA -0.177 4.143 4.320 0.001 0.000 0.206 867 K C 1.969 178.511 176.600 -0.095 0.000 1.049 867 K CA 1.306 57.563 56.287 -0.050 0.000 0.933 867 K CB -0.349 32.124 32.500 -0.045 0.000 0.717 867 K HN 0.331 nan 8.250 nan 0.000 0.442 868 L N 0.787 121.902 121.223 -0.180 0.000 1.976 868 L HA -0.200 4.140 4.340 0.001 0.000 0.209 868 L C 2.578 179.380 176.870 -0.113 0.000 1.071 868 L CA 1.361 56.080 54.840 -0.202 0.000 0.746 868 L CB -0.868 40.935 42.059 -0.427 0.000 0.890 868 L HN 0.110 nan 8.230 nan 0.000 0.432 869 V N -2.205 117.547 119.914 -0.269 0.000 2.407 869 V HA -0.242 3.878 4.120 0.001 0.000 0.248 869 V C 2.532 178.659 176.094 0.055 0.000 1.055 869 V CA 1.929 64.161 62.300 -0.114 0.000 1.049 869 V CB -0.727 30.902 31.823 -0.323 0.000 0.662 869 V HN 0.306 nan 8.190 nan 0.000 0.455 870 K N 1.200 121.631 120.400 0.053 0.000 2.057 870 K HA -0.156 4.165 4.320 0.001 0.000 0.207 870 K C 1.707 178.303 176.600 -0.007 0.000 1.049 870 K CA 2.032 58.320 56.287 0.002 0.000 0.931 870 K CB -0.683 31.683 32.500 -0.223 0.000 0.714 870 K HN 0.592 nan 8.250 nan 0.000 0.440 871 D N -1.116 119.281 120.400 -0.005 0.000 2.363 871 D HA 0.058 4.699 4.640 0.001 0.000 0.220 871 D C 0.747 177.082 176.300 0.059 0.000 0.994 871 D CA 1.154 55.163 54.000 0.014 0.000 0.890 871 D CB 0.399 41.202 40.800 0.006 0.000 0.906 871 D HN 0.476 nan 8.370 nan 0.000 0.530 872 G N 0.617 109.475 108.800 0.097 0.000 2.148 872 G HA2 -0.284 3.676 3.960 0.001 0.000 0.203 872 G HA3 -0.284 3.676 3.960 0.001 0.000 0.203 872 G C 0.057 175.026 174.900 0.114 0.000 0.993 872 G CA -0.195 44.976 45.100 0.118 0.000 0.661 872 G HN 0.399 nan 8.290 nan 0.000 0.518 873 Y N 2.016 122.316 120.300 0.000 0.000 2.610 873 Y HA 0.504 5.055 4.550 0.001 0.000 0.332 873 Y C 0.470 176.347 175.900 -0.037 0.000 1.201 873 Y CA 0.591 58.682 58.100 -0.016 0.000 1.465 873 Y CB 0.572 39.005 38.460 -0.045 0.000 1.283 873 Y HN 0.370 nan 8.280 nan 0.000 0.563 874 Q N 6.276 125.612 119.800 -0.774 0.000 2.372 874 Q HA 0.358 4.698 4.340 0.001 0.000 0.273 874 Q C -0.769 174.707 176.000 -0.873 0.000 1.078 874 Q CA -1.032 54.366 55.803 -0.675 0.000 0.806 874 Q CB 2.662 31.262 28.738 -0.230 0.000 1.332 874 Q HN 0.748 nan 8.270 nan 0.000 0.435 875 M N 1.217 120.326 119.600 -0.819 0.000 2.245 875 M HA 0.154 4.635 4.480 0.001 0.000 0.312 875 M C 0.287 176.547 176.300 -0.066 0.000 1.070 875 M CA 0.260 55.224 55.300 -0.561 0.000 1.162 875 M CB 0.370 32.364 32.600 -1.011 0.000 1.448 875 M HN 0.754 nan 8.290 nan 0.000 0.446 876 A N 1.701 124.553 122.820 0.054 0.000 2.332 876 A HA 0.174 4.494 4.320 0.001 0.000 0.258 876 A C -0.124 177.505 177.584 0.074 0.000 1.087 876 A CA -0.503 51.582 52.037 0.081 0.000 0.802 876 A CB 0.345 19.372 19.000 0.044 0.000 1.042 876 A HN 0.794 nan 8.150 nan 0.000 0.489 877 Q N 0.692 120.180 119.800 -0.520 0.000 2.263 877 Q HA 0.149 4.490 4.340 0.001 0.000 0.289 877 Q C -2.153 173.690 176.000 -0.262 0.000 1.061 877 Q CA -1.103 54.198 55.803 -0.837 0.000 0.927 877 Q CB 0.111 28.190 28.738 -1.099 0.000 1.154 877 Q HN 0.429 nan 8.270 nan 0.000 0.378 878 P HA 0.041 nan 4.420 nan 0.000 0.272 878 P C -0.407 176.757 177.300 -0.226 0.000 1.223 878 P CA 0.055 63.002 63.100 -0.256 0.000 0.784 878 P CB 0.749 32.233 31.700 -0.360 0.000 0.923 879 A N 1.345 123.992 122.820 -0.289 0.000 1.948 879 A HA -0.188 4.133 4.320 0.001 0.000 0.220 879 A C 1.268 178.434 177.584 -0.696 0.000 1.177 879 A CA 1.740 53.455 52.037 -0.537 0.000 0.636 879 A CB -1.399 17.143 19.000 -0.762 0.000 0.815 879 A HN 0.578 nan 8.150 nan 0.000 0.449 880 F N -0.731 119.207 119.950 -0.020 0.000 2.641 880 F HA 0.508 5.036 4.527 0.001 0.000 0.302 880 F C 1.021 176.930 175.800 0.182 0.000 1.098 880 F CA -0.040 58.001 58.000 0.067 0.000 1.318 880 F CB 0.122 39.161 39.000 0.065 0.000 1.035 880 F HN 0.178 nan 8.300 nan 0.000 0.551 881 A N 1.256 124.151 122.820 0.125 0.000 2.260 881 A HA 0.617 4.938 4.320 0.001 0.000 0.308 881 A C -2.396 175.102 177.584 -0.144 0.000 1.254 881 A CA -1.601 50.356 52.037 -0.133 0.000 0.874 881 A CB 0.126 18.972 19.000 -0.257 0.000 1.153 881 A HN -0.063 nan 8.150 nan 0.000 0.527 882 P HA 0.102 nan 4.420 nan 0.000 0.273 882 P C 0.936 178.197 177.300 -0.065 0.000 1.250 882 P CA -0.489 62.561 63.100 -0.084 0.000 0.793 882 P CB 0.657 32.315 31.700 -0.070 0.000 1.011 883 K N 1.357 121.748 120.400 -0.016 0.000 2.063 883 K HA -0.162 4.159 4.320 0.001 0.000 0.208 883 K C 1.424 178.064 176.600 0.067 0.000 1.048 883 K CA 1.738 58.051 56.287 0.043 0.000 0.928 883 K CB -0.879 31.644 32.500 0.039 0.000 0.713 883 K HN 0.326 nan 8.250 nan 0.000 0.442 884 N N 1.013 119.746 118.700 0.056 0.000 2.149 884 N HA -0.155 4.586 4.740 0.001 0.000 0.188 884 N C 1.719 177.314 175.510 0.143 0.000 1.019 884 N CA 1.018 54.156 53.050 0.147 0.000 0.857 884 N CB -0.198 38.366 38.487 0.128 0.000 0.997 884 N HN 0.179 nan 8.380 nan 0.000 0.426 885 I N -0.112 120.438 120.570 -0.034 0.000 2.439 885 I HA -0.203 3.967 4.170 0.001 0.000 0.251 885 I C 2.004 178.052 176.117 -0.114 0.000 1.139 885 I CA 0.728 61.930 61.300 -0.163 0.000 1.438 885 I CB -1.185 36.450 38.000 -0.608 0.000 1.085 885 I HN 0.102 nan 8.210 nan 0.000 0.427 886 Y N 1.862 122.044 120.300 -0.196 0.000 2.352 886 Y HA -0.130 4.421 4.550 0.001 0.000 0.292 886 Y C 2.706 178.506 175.900 -0.167 0.000 1.136 886 Y CA 0.966 58.967 58.100 -0.164 0.000 1.227 886 Y CB -0.252 38.151 38.460 -0.095 0.000 0.991 886 Y HN 0.040 nan 8.280 nan 0.000 0.545 887 S N 0.208 115.817 115.700 -0.152 0.000 2.402 887 S HA -0.135 4.336 4.470 0.001 0.000 0.229 887 S C 2.062 176.482 174.600 -0.301 0.000 1.021 887 S CA 1.469 59.524 58.200 -0.241 0.000 0.974 887 S CB -0.339 62.785 63.200 -0.127 0.000 0.800 887 S HN 0.480 nan 8.310 nan 0.000 0.484 888 I N 1.105 121.552 120.570 -0.204 0.000 2.202 888 I HA -0.213 3.958 4.170 0.001 0.000 0.242 888 I C 2.405 178.280 176.117 -0.404 0.000 1.091 888 I CA 1.194 62.377 61.300 -0.194 0.000 1.368 888 I CB -0.371 37.636 38.000 0.011 0.000 1.058 888 I HN 0.287 nan 8.210 nan 0.000 0.410 889 M N 0.055 119.316 119.600 -0.564 0.000 2.080 889 M HA -0.286 4.194 4.480 0.001 0.000 0.260 889 M C 2.415 177.874 176.300 -1.400 0.000 1.068 889 M CA 2.024 56.633 55.300 -1.151 0.000 1.109 889 M CB -0.480 31.477 32.600 -1.071 0.000 1.342 889 M HN 0.239 nan 8.290 nan 0.000 0.405 890 Q N -0.288 118.961 119.800 -0.918 0.000 2.124 890 Q HA -0.145 4.195 4.340 0.001 0.000 0.202 890 Q C 2.205 177.976 176.000 -0.381 0.000 0.977 890 Q CA 1.566 57.035 55.803 -0.558 0.000 0.850 890 Q CB -0.315 28.110 28.738 -0.521 0.000 0.901 890 Q HN 0.598 nan 8.270 nan 0.000 0.429 891 A N 0.390 122.978 122.820 -0.387 0.000 1.873 891 A HA -0.172 4.148 4.320 0.001 0.000 0.215 891 A C 2.292 179.735 177.584 -0.236 0.000 1.186 891 A CA 1.177 53.058 52.037 -0.259 0.000 0.616 891 A CB -0.900 17.949 19.000 -0.252 0.000 0.823 891 A HN 0.496 nan 8.150 nan 0.000 0.442 892 C N -2.085 116.992 119.300 -0.372 0.000 2.419 892 C HA -0.108 4.353 4.460 0.001 0.000 0.283 892 C C 1.512 176.351 174.990 -0.252 0.000 1.373 892 C CA -0.036 58.791 59.018 -0.317 0.000 1.781 892 C CB -1.500 25.984 27.740 -0.427 0.000 1.886 892 C HN 0.792 nan 8.230 nan 0.000 0.520 893 W N 1.042 122.081 121.300 -0.434 0.000 3.305 893 W HA 0.519 5.179 4.660 0.001 0.000 0.392 893 W C 0.836 177.245 176.519 -0.183 0.000 1.121 893 W CA -1.191 55.684 57.345 -0.783 0.000 1.909 893 W CB -1.245 27.648 29.460 -0.946 0.000 1.065 893 W HN 0.215 nan 8.180 nan 0.000 0.714 894 A N 0.972 123.900 122.820 0.181 0.000 2.488 894 A HA 0.173 4.493 4.320 0.001 0.000 0.249 894 A C 1.250 179.062 177.584 0.379 0.000 1.083 894 A CA -0.055 52.114 52.037 0.220 0.000 0.768 894 A CB 0.544 19.637 19.000 0.156 0.000 1.017 894 A HN 0.301 nan 8.150 nan 0.000 0.496 895 L N 0.941 122.360 121.223 0.328 0.000 2.079 895 L HA -0.093 4.248 4.340 0.001 0.000 0.210 895 L C 0.686 177.665 176.870 0.182 0.000 1.081 895 L CA 0.923 55.933 54.840 0.283 0.000 0.752 895 L CB -0.257 41.914 42.059 0.187 0.000 0.896 895 L HN 0.603 nan 8.230 nan 0.000 0.433 896 E N -0.121 120.183 120.200 0.173 0.000 2.105 896 E HA 0.118 4.468 4.350 0.001 0.000 0.285 896 E C -1.616 175.012 176.600 0.047 0.000 1.055 896 E CA -2.108 54.342 56.400 0.083 0.000 0.843 896 E CB 1.114 30.867 29.700 0.089 0.000 1.067 896 E HN 0.001 nan 8.360 nan 0.000 0.398 897 P HA -0.212 nan 4.420 nan 0.000 0.216 897 P C 1.339 178.613 177.300 -0.044 0.000 1.154 897 P CA 1.891 64.997 63.100 0.009 0.000 0.865 897 P CB 0.131 31.819 31.700 -0.020 0.000 0.789 898 T N -4.975 109.495 114.554 -0.140 0.000 2.962 898 T HA -0.164 4.187 4.350 0.001 0.000 0.270 898 T C 1.435 176.029 174.700 -0.177 0.000 1.088 898 T CA 1.197 63.180 62.100 -0.195 0.000 1.127 898 T CB -0.992 67.705 68.868 -0.286 0.000 0.883 898 T HN 0.218 nan 8.240 nan 0.000 0.493 899 H N 0.839 119.908 119.070 -0.003 0.000 2.539 899 H HA 0.372 4.928 4.556 0.001 0.000 0.269 899 H C 0.880 176.189 175.328 -0.032 0.000 0.980 899 H CA -0.081 55.958 56.048 -0.016 0.000 1.152 899 H CB 0.097 29.855 29.762 -0.005 0.000 1.407 899 H HN 0.438 nan 8.280 nan 0.000 0.564 900 R N 1.789 122.326 120.500 0.062 0.000 2.531 900 R HA 0.189 4.529 4.340 0.001 0.000 0.273 900 R C -2.069 174.192 176.300 -0.064 0.000 1.070 900 R CA -1.518 54.580 56.100 -0.003 0.000 1.112 900 R CB 0.232 30.536 30.300 0.007 0.000 1.049 900 R HN 0.112 nan 8.270 nan 0.000 0.508 901 P HA 0.036 nan 4.420 nan 0.000 0.276 901 P C -0.555 176.625 177.300 -0.200 0.000 1.252 901 P CA -0.365 62.653 63.100 -0.137 0.000 0.802 901 P CB 0.861 32.471 31.700 -0.151 0.000 1.035 902 T N -2.308 112.150 114.554 -0.159 0.000 2.902 902 T HA 0.284 4.635 4.350 0.001 0.000 0.280 902 T C 1.077 175.657 174.700 -0.201 0.000 0.992 902 T CA -0.362 61.629 62.100 -0.182 0.000 1.015 902 T CB 0.054 68.888 68.868 -0.058 0.000 1.044 902 T HN 0.099 nan 8.240 nan 0.000 0.520 903 F N 0.405 120.307 119.950 -0.080 0.000 2.269 903 F HA 0.006 4.534 4.527 0.001 0.000 0.301 903 F C 2.750 178.506 175.800 -0.074 0.000 1.082 903 F CA 1.072 58.994 58.000 -0.129 0.000 1.360 903 F CB -0.641 38.271 39.000 -0.148 0.000 1.041 903 F HN 0.536 nan 8.300 nan 0.000 0.512 904 Q N 0.491 120.369 119.800 0.130 0.000 2.083 904 Q HA -0.171 4.169 4.340 0.001 0.000 0.198 904 Q C 2.060 178.104 176.000 0.073 0.000 0.969 904 Q CA 1.615 57.476 55.803 0.097 0.000 0.838 904 Q CB -0.378 28.408 28.738 0.081 0.000 0.900 904 Q HN 0.452 nan 8.270 nan 0.000 0.436 905 Q N -0.474 119.349 119.800 0.038 0.000 2.124 905 Q HA -0.107 4.233 4.340 0.001 0.000 0.202 905 Q C 2.058 178.098 176.000 0.066 0.000 0.977 905 Q CA 1.501 57.322 55.803 0.031 0.000 0.850 905 Q CB -0.097 28.628 28.738 -0.021 0.000 0.901 905 Q HN 0.449 nan 8.270 nan 0.000 0.429 906 I N -0.347 120.249 120.570 0.043 0.000 2.252 906 I HA -0.315 3.855 4.170 0.001 0.000 0.245 906 I C 2.259 178.469 176.117 0.155 0.000 1.102 906 I CA 0.575 61.932 61.300 0.095 0.000 1.385 906 I CB -0.246 37.756 38.000 0.003 0.000 1.064 906 I HN 0.338 nan 8.210 nan 0.000 0.414 907 C N 0.531 119.904 119.300 0.121 0.000 2.429 907 C HA -0.159 4.302 4.460 0.001 0.000 0.277 907 C C 3.354 178.415 174.990 0.118 0.000 1.262 907 C CA 1.572 60.662 59.018 0.120 0.000 1.733 907 C CB -1.028 26.776 27.740 0.106 0.000 2.010 907 C HN 0.659 nan 8.230 nan 0.000 0.483 908 S N 0.316 116.088 115.700 0.121 0.000 2.383 908 S HA -0.172 4.298 4.470 0.001 0.000 0.227 908 S C 1.732 176.423 174.600 0.152 0.000 1.026 908 S CA 1.369 59.638 58.200 0.115 0.000 0.981 908 S CB -0.823 62.440 63.200 0.105 0.000 0.818 908 S HN 0.533 nan 8.310 nan 0.000 0.472 909 F N 2.392 122.359 119.950 0.029 0.000 2.146 909 F HA 0.203 4.730 4.527 0.001 0.000 0.298 909 F C 1.949 177.774 175.800 0.040 0.000 1.096 909 F CA 0.762 58.776 58.000 0.023 0.000 1.275 909 F CB -0.541 38.463 39.000 0.007 0.000 1.008 909 F HN 0.147 nan 8.300 nan 0.000 0.480 910 L N -0.117 121.127 121.223 0.034 0.000 2.083 910 L HA -0.244 4.097 4.340 0.001 0.000 0.209 910 L C 2.532 179.371 176.870 -0.052 0.000 1.083 910 L CA 1.620 56.441 54.840 -0.032 0.000 0.752 910 L CB -0.729 41.404 42.059 0.123 0.000 0.899 910 L HN 0.214 nan 8.230 nan 0.000 0.433 911 Q N 0.678 120.477 119.800 -0.002 0.000 2.096 911 Q HA -0.246 4.095 4.340 0.001 0.000 0.204 911 Q C 1.907 177.881 176.000 -0.043 0.000 0.982 911 Q CA 1.833 57.637 55.803 0.001 0.000 0.850 911 Q CB -0.086 28.668 28.738 0.026 0.000 0.901 911 Q HN 0.465 nan 8.270 nan 0.000 0.422 912 E N -0.617 119.530 120.200 -0.088 0.000 2.110 912 E HA -0.200 4.150 4.350 0.001 0.000 0.193 912 E C 2.020 178.516 176.600 -0.174 0.000 0.988 912 E CA 1.143 57.474 56.400 -0.115 0.000 0.804 912 E CB 0.012 29.641 29.700 -0.118 0.000 0.745 912 E HN 0.419 nan 8.360 nan 0.000 0.458 913 Q N -0.098 119.534 119.800 -0.280 0.000 2.172 913 Q HA -0.034 4.306 4.340 0.001 0.000 0.200 913 Q C 2.084 178.024 176.000 -0.100 0.000 0.964 913 Q CA 1.187 56.847 55.803 -0.239 0.000 0.855 913 Q CB -0.180 28.371 28.738 -0.311 0.000 0.918 913 Q HN 0.259 nan 8.270 nan 0.000 0.444 914 A N 0.868 123.656 122.820 -0.052 0.000 1.968 914 A HA -0.155 4.165 4.320 0.001 0.000 0.217 914 A C 2.093 179.680 177.584 0.005 0.000 1.169 914 A CA 0.976 53.020 52.037 0.013 0.000 0.638 914 A CB -0.243 18.797 19.000 0.067 0.000 0.812 914 A HN 0.331 nan 8.150 nan 0.000 0.446 915 Q N -0.918 118.873 119.800 -0.015 0.000 2.049 915 Q HA -0.191 4.149 4.340 0.001 0.000 0.198 915 Q C 2.124 178.114 176.000 -0.016 0.000 0.971 915 Q CA 1.501 57.298 55.803 -0.010 0.000 0.833 915 Q CB -0.166 28.565 28.738 -0.013 0.000 0.896 915 Q HN 0.674 nan 8.270 nan 0.000 0.434 916 E N 1.534 121.714 120.200 -0.032 0.000 2.077 916 E HA -0.224 4.126 4.350 0.001 0.000 0.193 916 E C 1.356 177.942 176.600 -0.023 0.000 0.989 916 E CA 1.765 58.147 56.400 -0.029 0.000 0.800 916 E CB -0.260 29.414 29.700 -0.044 0.000 0.746 916 E HN 0.302 nan 8.360 nan 0.000 0.452 917 D N -0.514 119.870 120.400 -0.026 0.000 2.117 917 D HA -0.174 4.466 4.640 0.001 0.000 0.197 917 D C 2.113 178.406 176.300 -0.012 0.000 0.987 917 D CA 1.464 55.453 54.000 -0.020 0.000 0.829 917 D CB -0.107 40.680 40.800 -0.021 0.000 0.961 917 D HN 0.147 nan 8.370 nan 0.000 0.460 918 R N 0.006 120.504 120.500 -0.004 0.000 2.090 918 R HA -0.024 4.316 4.340 0.001 0.000 0.228 918 R C 2.453 178.752 176.300 -0.002 0.000 1.110 918 R CA 0.744 56.845 56.100 0.002 0.000 0.973 918 R CB -0.131 30.176 30.300 0.012 0.000 0.869 918 R HN 0.077 nan 8.270 nan 0.000 0.440 919 R N 0.701 121.198 120.500 -0.004 0.000 2.127 919 R HA -0.165 4.175 4.340 0.001 0.000 0.238 919 R C 1.458 177.755 176.300 -0.005 0.000 1.134 919 R CA 1.972 58.069 56.100 -0.004 0.000 0.975 919 R CB -0.005 30.292 30.300 -0.005 0.000 0.865 919 R HN 0.403 nan 8.270 nan 0.000 0.447 920 E N -0.089 120.107 120.200 -0.007 0.000 2.076 920 E HA -0.031 4.319 4.350 0.001 0.000 0.190 920 E C 0.121 176.716 176.600 -0.008 0.000 0.979 920 E CA 0.274 56.670 56.400 -0.008 0.000 0.807 920 E CB 0.105 29.799 29.700 -0.010 0.000 0.761 920 E HN 0.189 nan 8.360 nan 0.000 0.454 921 R N 0.000 120.495 120.500 -0.008 0.000 2.786 921 R HA 0.000 4.340 4.340 0.001 0.000 0.208 921 R CA 0.000 56.095 56.100 -0.009 0.000 0.921 921 R CB 0.000 30.297 30.300 -0.006 0.000 0.687 921 R HN 0.000 nan 8.270 nan 0.000 0.535