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 3o03_1_A DATA FIRST_RESID 4 DATA SEQUENCE QFSLDQFSLK GKIALVTGAS YGIGFAIASA YAKAGATIVF NDINQELVDR DATA SEQUENCE GMAAYKAAGI NAHGYVCDVT DEDGIQAMVA QIESEVGIID ILVNNAGIIR DATA SEQUENCE RVPMIEMTAA QFRQVIDIDL NAPFIVSKAV IPSMIKKGHG KIINICSMMS DATA SEQUENCE ELGRETVSAY AAAKGGLKML TKNIASEYGE ANIQCNGIGP GYIATPQTXX DATA SEQUENCE XXXXXXXXXX HPFDQFIIAK TPAARWGEAE DLMGPAVFLA SDASNFVNGH DATA SEQUENCE ILYVDGGILA YIGKQP 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 4 Q HA 0.000 nan 4.340 nan 0.000 0.214 4 Q C 0.000 176.041 176.000 0.069 0.000 1.003 4 Q CA 0.000 55.833 55.803 0.050 0.000 1.022 4 Q CB 0.000 28.756 28.738 0.030 0.000 1.108 5 F N 2.403 122.345 119.950 -0.015 0.000 2.563 5 F HA 0.444 4.983 4.527 0.020 0.000 0.363 5 F C -0.288 175.510 175.800 -0.004 0.000 1.123 5 F CA 1.091 59.083 58.000 -0.015 0.000 1.307 5 F CB 1.251 40.250 39.000 -0.001 0.000 1.115 5 F HN 0.406 nan 8.300 nan 0.000 0.592 6 S N 5.509 120.609 115.700 -0.999 0.000 2.548 6 S HA 0.413 4.895 4.470 0.021 0.000 0.286 6 S C 0.622 174.600 174.600 -1.037 0.000 1.098 6 S CA -0.897 56.864 58.200 -0.732 0.000 0.930 6 S CB 1.208 64.196 63.200 -0.353 0.000 1.070 6 S HN 0.790 nan 8.310 nan 0.000 0.480 7 L N 2.350 123.337 121.223 -0.393 0.000 2.261 7 L HA -0.077 4.276 4.340 0.021 0.000 0.216 7 L C 1.391 178.260 176.870 -0.002 0.000 1.114 7 L CA 0.922 55.761 54.840 -0.001 0.000 0.777 7 L CB -0.363 41.808 42.059 0.186 0.000 0.910 7 L HN 0.657 nan 8.230 nan 0.000 0.440 8 D N -0.114 120.208 120.400 -0.128 0.000 2.311 8 D HA -0.210 4.443 4.640 0.021 0.000 0.212 8 D C 2.151 178.370 176.300 -0.134 0.000 0.972 8 D CA 0.868 54.812 54.000 -0.092 0.000 0.887 8 D CB -0.084 40.654 40.800 -0.104 0.000 0.915 8 D HN 0.465 nan 8.370 nan 0.000 0.497 9 Q N -0.897 118.726 119.800 -0.295 0.000 2.226 9 Q HA -0.116 4.237 4.340 0.021 0.000 0.204 9 Q C 1.425 177.252 176.000 -0.288 0.000 0.975 9 Q CA 0.750 56.354 55.803 -0.331 0.000 0.866 9 Q CB -0.097 28.365 28.738 -0.460 0.000 0.915 9 Q HN 0.363 nan 8.270 nan 0.000 0.440 10 F N 0.126 120.090 119.950 0.024 0.000 2.710 10 F HA 0.040 4.579 4.527 0.020 0.000 0.298 10 F C 1.363 177.168 175.800 0.007 0.000 1.137 10 F CA 0.047 58.083 58.000 0.061 0.000 1.444 10 F CB 0.051 39.115 39.000 0.106 0.000 1.111 10 F HN -0.197 nan 8.300 nan 0.000 0.580 11 S N 0.927 116.697 115.700 0.116 0.000 2.549 11 S HA 0.216 4.699 4.470 0.021 0.000 0.279 11 S C 0.664 175.260 174.600 -0.007 0.000 1.321 11 S CA -0.465 57.766 58.200 0.051 0.000 1.054 11 S CB 0.398 63.612 63.200 0.024 0.000 0.899 11 S HN 0.284 nan 8.310 nan 0.000 0.497 12 L N 3.846 125.051 121.223 -0.030 0.000 2.741 12 L HA 0.314 4.667 4.340 0.021 0.000 0.237 12 L C 1.054 177.893 176.870 -0.052 0.000 1.178 12 L CA -0.256 54.536 54.840 -0.080 0.000 0.973 12 L CB -0.398 41.565 42.059 -0.160 0.000 1.255 12 L HN 0.642 nan 8.230 nan 0.000 0.498 13 K N 1.407 121.791 120.400 -0.027 0.000 2.511 13 K HA 0.100 4.432 4.320 0.021 0.000 0.280 13 K C 1.227 177.812 176.600 -0.024 0.000 1.008 13 K CA 1.128 57.405 56.287 -0.018 0.000 1.050 13 K CB 0.298 32.792 32.500 -0.010 0.000 0.889 13 K HN 0.295 nan 8.250 nan 0.000 0.484 14 G N 2.939 111.727 108.800 -0.019 0.000 2.176 14 G HA2 -0.275 3.697 3.960 0.021 0.000 0.253 14 G HA3 -0.275 3.697 3.960 0.021 0.000 0.253 14 G C -0.306 174.576 174.900 -0.030 0.000 0.979 14 G CA 0.436 45.524 45.100 -0.020 0.000 0.641 14 G HN 0.592 nan 8.290 nan 0.000 0.530 15 K N -0.331 120.044 120.400 -0.041 0.000 2.156 15 K HA 0.757 5.090 4.320 0.021 0.000 0.250 15 K C -0.087 176.486 176.600 -0.045 0.000 0.955 15 K CA -0.837 55.416 56.287 -0.057 0.000 0.855 15 K CB 1.691 34.136 32.500 -0.092 0.000 1.101 15 K HN 0.170 nan 8.250 nan 0.000 0.434 16 I N 1.820 122.361 120.570 -0.047 0.000 2.377 16 I HA 0.376 4.558 4.170 0.021 0.000 0.293 16 I C -0.528 175.578 176.117 -0.019 0.000 0.987 16 I CA -0.546 60.737 61.300 -0.028 0.000 1.185 16 I CB 1.888 39.864 38.000 -0.040 0.000 1.341 16 I HN 0.583 nan 8.210 nan 0.000 0.455 17 A N 6.569 129.407 122.820 0.031 0.000 2.331 17 A HA 0.737 5.069 4.320 0.021 0.000 0.320 17 A C -1.163 176.477 177.584 0.093 0.000 1.138 17 A CA -0.521 51.567 52.037 0.084 0.000 0.790 17 A CB 1.303 20.444 19.000 0.236 0.000 1.206 17 A HN 0.601 nan 8.150 nan 0.000 0.470 18 L N 3.813 125.078 121.223 0.070 0.000 2.265 18 L HA 0.635 4.987 4.340 0.021 0.000 0.289 18 L C -0.938 175.983 176.870 0.085 0.000 1.033 18 L CA -0.087 54.794 54.840 0.068 0.000 0.814 18 L CB 1.279 43.345 42.059 0.011 0.000 1.203 18 L HN 0.375 nan 8.230 nan 0.000 0.423 19 V N 3.984 123.964 119.914 0.110 0.000 2.357 19 V HA 0.445 4.577 4.120 0.021 0.000 0.284 19 V C 0.442 176.614 176.094 0.129 0.000 1.018 19 V CA -0.438 61.910 62.300 0.080 0.000 0.841 19 V CB 1.361 33.197 31.823 0.020 0.000 0.991 19 V HN 0.875 nan 8.190 nan 0.000 0.437 20 T N 0.952 115.555 114.554 0.082 0.000 2.907 20 T HA 0.501 4.864 4.350 0.021 0.000 0.298 20 T C 1.130 175.888 174.700 0.097 0.000 1.017 20 T CA 0.372 62.525 62.100 0.089 0.000 1.118 20 T CB 1.265 70.158 68.868 0.042 0.000 0.948 20 T HN 1.887 nan 8.240 nan 0.000 0.531 21 G N 1.458 110.336 108.800 0.129 0.000 2.305 21 G HA2 -0.051 3.922 3.960 0.021 0.000 0.287 21 G HA3 -0.051 3.922 3.960 0.021 0.000 0.287 21 G C 0.512 175.452 174.900 0.068 0.000 1.036 21 G CA -0.016 45.140 45.100 0.093 0.000 0.887 21 G HN 1.629 nan 8.290 nan 0.000 0.505 22 A N 0.113 123.067 122.820 0.225 0.000 2.797 22 A HA 0.643 4.975 4.320 0.021 0.000 0.287 22 A C 1.956 179.537 177.584 -0.005 0.000 1.369 22 A CA 1.223 53.323 52.037 0.105 0.000 0.968 22 A CB -0.305 18.773 19.000 0.130 0.000 1.069 22 A HN 1.528 nan 8.150 nan 0.000 0.571 23 S N -0.564 115.157 115.700 0.034 0.000 2.461 23 S HA 0.211 4.693 4.470 0.021 0.000 0.228 23 S C 0.526 175.093 174.600 -0.057 0.000 1.005 23 S CA 0.843 59.060 58.200 0.028 0.000 0.942 23 S CB -0.545 62.822 63.200 0.278 0.000 0.776 23 S HN 1.000 nan 8.310 nan 0.000 0.514 24 Y N -3.021 117.231 120.300 -0.080 0.000 2.914 24 Y HA 0.651 5.213 4.550 0.020 0.000 0.327 24 Y C 0.719 176.617 175.900 -0.003 0.000 1.440 24 Y CA -1.086 56.904 58.100 -0.184 0.000 1.086 24 Y CB 0.307 38.651 38.460 -0.194 0.000 1.544 24 Y HN 0.403 nan 8.280 nan 0.000 0.442 25 G N 0.991 109.941 108.800 0.250 0.000 2.564 25 G HA2 -0.335 3.638 3.960 0.021 0.000 0.273 25 G HA3 -0.335 3.638 3.960 0.021 0.000 0.273 25 G C 0.537 175.498 174.900 0.102 0.000 1.242 25 G CA 0.699 45.906 45.100 0.178 0.000 0.951 25 G HN 1.103 nan 8.290 nan 0.000 0.564 26 I N 1.673 122.276 120.570 0.054 0.000 2.252 26 I HA -0.044 4.139 4.170 0.021 0.000 0.245 26 I C 3.089 179.205 176.117 -0.002 0.000 1.102 26 I CA 1.898 63.221 61.300 0.038 0.000 1.385 26 I CB -0.708 37.317 38.000 0.041 0.000 1.064 26 I HN 0.674 nan 8.210 nan 0.000 0.414 27 G N 0.617 109.400 108.800 -0.029 0.000 2.446 27 G HA2 -0.331 3.641 3.960 0.021 0.000 0.217 27 G HA3 -0.331 3.641 3.960 0.021 0.000 0.217 27 G C 1.626 176.516 174.900 -0.017 0.000 1.168 27 G CA 0.640 45.714 45.100 -0.042 0.000 0.771 27 G HN 0.347 nan 8.290 nan 0.000 0.551 28 F N 2.384 122.256 119.950 -0.130 0.000 2.134 28 F HA 0.053 4.592 4.527 0.020 0.000 0.299 28 F C 2.769 178.518 175.800 -0.085 0.000 1.097 28 F CA 1.389 59.302 58.000 -0.146 0.000 1.264 28 F CB -0.191 38.658 39.000 -0.253 0.000 1.001 28 F HN 0.227 nan 8.300 nan 0.000 0.479 29 A N 0.527 123.344 122.820 -0.006 0.000 1.898 29 A HA -0.110 4.223 4.320 0.021 0.000 0.216 29 A C 2.305 179.796 177.584 -0.154 0.000 1.181 29 A CA 1.794 53.793 52.037 -0.064 0.000 0.620 29 A CB -1.092 17.929 19.000 0.036 0.000 0.819 29 A HN 0.489 nan 8.150 nan 0.000 0.442 30 I N -0.353 120.105 120.570 -0.187 0.000 2.202 30 I HA -0.254 3.929 4.170 0.021 0.000 0.242 30 I C 3.003 178.815 176.117 -0.507 0.000 1.091 30 I CA 1.020 62.110 61.300 -0.350 0.000 1.368 30 I CB -0.375 37.388 38.000 -0.394 0.000 1.058 30 I HN 0.357 nan 8.210 nan 0.000 0.410 31 A N 0.249 122.846 122.820 -0.371 0.000 1.908 31 A HA -0.213 4.119 4.320 0.021 0.000 0.218 31 A C 2.482 179.973 177.584 -0.155 0.000 1.181 31 A CA 2.300 54.190 52.037 -0.244 0.000 0.627 31 A CB -0.768 18.162 19.000 -0.117 0.000 0.818 31 A HN 0.405 nan 8.150 nan 0.000 0.445 32 S N -0.033 115.513 115.700 -0.256 0.000 2.356 32 S HA -0.078 4.404 4.470 0.021 0.000 0.223 32 S C 2.327 176.886 174.600 -0.069 0.000 1.032 32 S CA 1.292 59.360 58.200 -0.220 0.000 1.005 32 S CB -0.553 62.404 63.200 -0.405 0.000 0.867 32 S HN 0.826 nan 8.310 nan 0.000 0.449 33 A N 0.891 123.684 122.820 -0.046 0.000 1.902 33 A HA -0.108 4.224 4.320 0.021 0.000 0.217 33 A C 1.941 179.641 177.584 0.194 0.000 1.181 33 A CA 1.433 53.507 52.037 0.062 0.000 0.623 33 A CB -0.958 18.085 19.000 0.072 0.000 0.818 33 A HN 0.477 nan 8.150 nan 0.000 0.443 34 Y N -0.062 120.225 120.300 -0.023 0.000 2.128 34 Y HA -0.191 4.372 4.550 0.021 0.000 0.284 34 Y C 3.038 178.926 175.900 -0.019 0.000 1.154 34 Y CA 0.475 58.567 58.100 -0.015 0.000 1.149 34 Y CB -1.295 37.150 38.460 -0.024 0.000 0.976 34 Y HN 0.348 nan 8.280 nan 0.000 0.505 35 A N 0.252 123.150 122.820 0.130 0.000 1.883 35 A HA -0.204 4.128 4.320 0.021 0.000 0.217 35 A C 2.324 179.936 177.584 0.048 0.000 1.186 35 A CA 1.896 53.965 52.037 0.054 0.000 0.624 35 A CB -0.479 18.528 19.000 0.011 0.000 0.822 35 A HN 0.234 nan 8.150 nan 0.000 0.444 36 K N -0.187 120.243 120.400 0.050 0.000 2.147 36 K HA -0.056 4.277 4.320 0.021 0.000 0.205 36 K C 1.940 178.568 176.600 0.047 0.000 1.049 36 K CA 1.242 57.555 56.287 0.043 0.000 0.936 36 K CB -0.608 31.915 32.500 0.038 0.000 0.722 36 K HN 0.483 nan 8.250 nan 0.000 0.446 37 A N -0.019 122.839 122.820 0.062 0.000 2.235 37 A HA 0.218 4.550 4.320 0.021 0.000 0.208 37 A C 1.427 179.025 177.584 0.024 0.000 1.172 37 A CA 1.242 53.308 52.037 0.050 0.000 0.786 37 A CB -0.096 18.937 19.000 0.055 0.000 0.804 37 A HN 0.404 nan 8.150 nan 0.000 0.479 38 G N -2.579 106.235 108.800 0.023 0.000 2.229 38 G HA2 0.198 4.170 3.960 0.021 0.000 0.189 38 G HA3 0.198 4.170 3.960 0.021 0.000 0.189 38 G C 0.397 175.300 174.900 0.005 0.000 1.000 38 G CA 0.026 45.133 45.100 0.011 0.000 0.663 38 G HN 1.391 nan 8.290 nan 0.000 0.493 39 A N 0.387 123.211 122.820 0.006 0.000 2.322 39 A HA 0.723 5.056 4.320 0.021 0.000 0.269 39 A C 0.603 178.203 177.584 0.027 0.000 1.094 39 A CA 0.860 52.898 52.037 0.002 0.000 0.807 39 A CB 0.438 19.433 19.000 -0.007 0.000 1.047 39 A HN 0.646 nan 8.150 nan 0.000 0.487 40 T N 2.698 117.269 114.554 0.028 0.000 2.817 40 T HA 0.419 4.782 4.350 0.021 0.000 0.293 40 T C -0.025 174.717 174.700 0.069 0.000 0.964 40 T CA 0.022 62.156 62.100 0.057 0.000 1.085 40 T CB 0.170 69.068 68.868 0.050 0.000 0.921 40 T HN 0.340 nan 8.240 nan 0.000 0.502 41 I N 4.886 125.502 120.570 0.075 0.000 2.336 41 I HA 0.406 4.588 4.170 0.021 0.000 0.292 41 I C 0.326 176.538 176.117 0.159 0.000 0.991 41 I CA -1.023 60.298 61.300 0.034 0.000 1.227 41 I CB 0.831 38.712 38.000 -0.198 0.000 1.366 41 I HN 0.389 nan 8.210 nan 0.000 0.466 42 V N 5.304 125.325 119.914 0.178 0.000 2.769 42 V HA 0.866 4.998 4.120 0.021 0.000 0.312 42 V C -0.807 175.479 176.094 0.320 0.000 1.061 42 V CA -0.768 61.698 62.300 0.277 0.000 0.931 42 V CB 1.921 33.870 31.823 0.209 0.000 1.010 42 V HN 0.670 nan 8.190 nan 0.000 0.433 43 F N 1.742 121.784 119.950 0.153 0.000 2.693 43 F HA 0.828 5.368 4.527 0.021 0.000 0.309 43 F C -1.334 174.585 175.800 0.199 0.000 1.129 43 F CA -0.773 57.307 58.000 0.133 0.000 0.948 43 F CB 1.839 40.908 39.000 0.115 0.000 1.315 43 F HN 0.836 nan 8.300 nan 0.000 0.447 44 N N 1.300 120.011 118.700 0.019 0.000 2.321 44 N HA 0.591 5.343 4.740 0.021 0.000 0.290 44 N C -2.189 173.362 175.510 0.070 0.000 1.212 44 N CA -0.420 52.593 53.050 -0.061 0.000 0.767 44 N CB 2.699 41.195 38.487 0.014 0.000 1.494 44 N HN 0.856 nan 8.380 nan 0.000 0.479 45 D N -0.480 119.941 120.400 0.036 0.000 2.643 45 D HA 0.329 4.981 4.640 0.021 0.000 0.283 45 D C 1.081 177.418 176.300 0.063 0.000 1.242 45 D CA -0.525 53.534 54.000 0.097 0.000 0.863 45 D CB 2.090 43.000 40.800 0.183 0.000 1.382 45 D HN 0.526 nan 8.370 nan 0.000 0.444 46 I N -0.497 120.115 120.570 0.070 0.000 2.546 46 I HA 0.056 4.238 4.170 0.021 0.000 0.255 46 I C 0.498 176.643 176.117 0.047 0.000 1.163 46 I CA 0.487 61.819 61.300 0.054 0.000 1.457 46 I CB -0.474 37.559 38.000 0.056 0.000 1.092 46 I HN 0.213 nan 8.210 nan 0.000 0.434 47 N N -1.008 117.725 118.700 0.055 0.000 2.455 47 N HA 0.219 4.971 4.740 0.021 0.000 0.278 47 N C 0.279 175.815 175.510 0.043 0.000 1.291 47 N CA -0.878 52.198 53.050 0.044 0.000 0.780 47 N CB 0.886 39.399 38.487 0.043 0.000 1.520 47 N HN -0.114 nan 8.380 nan 0.000 0.486 48 Q N -0.069 119.749 119.800 0.029 0.000 2.135 48 Q HA -0.105 4.248 4.340 0.021 0.000 0.204 48 Q C 0.820 176.844 176.000 0.040 0.000 0.981 48 Q CA 1.903 57.720 55.803 0.023 0.000 0.856 48 Q CB -0.171 28.574 28.738 0.012 0.000 0.902 48 Q HN 0.735 nan 8.270 nan 0.000 0.425 49 E N -0.140 120.085 120.200 0.042 0.000 2.038 49 E HA -0.153 4.209 4.350 0.021 0.000 0.195 49 E C 1.936 178.579 176.600 0.072 0.000 1.000 49 E CA 1.275 57.702 56.400 0.044 0.000 0.803 49 E CB -0.399 29.319 29.700 0.031 0.000 0.750 49 E HN 0.345 nan 8.360 nan 0.000 0.448 50 L N -0.059 121.224 121.223 0.100 0.000 2.042 50 L HA -0.199 4.154 4.340 0.021 0.000 0.210 50 L C 2.308 179.312 176.870 0.223 0.000 1.076 50 L CA 0.830 55.768 54.840 0.163 0.000 0.749 50 L CB -0.468 41.703 42.059 0.187 0.000 0.893 50 L HN 0.082 nan 8.230 nan 0.000 0.432 51 V N -0.215 119.812 119.914 0.189 0.000 2.295 51 V HA -0.298 3.834 4.120 0.021 0.000 0.246 51 V C 2.116 178.363 176.094 0.255 0.000 1.049 51 V CA 1.959 64.394 62.300 0.226 0.000 1.024 51 V CB -0.530 31.295 31.823 0.003 0.000 0.648 51 V HN 0.444 nan 8.190 nan 0.000 0.447 52 D N -0.315 120.167 120.400 0.136 0.000 2.117 52 D HA -0.186 4.467 4.640 0.021 0.000 0.197 52 D C 2.237 178.601 176.300 0.107 0.000 0.987 52 D CA 1.402 55.465 54.000 0.104 0.000 0.829 52 D CB -0.353 40.479 40.800 0.053 0.000 0.961 52 D HN 0.370 nan 8.370 nan 0.000 0.460 53 R N 0.624 121.179 120.500 0.092 0.000 2.080 53 R HA -0.130 4.223 4.340 0.021 0.000 0.236 53 R C 2.293 178.597 176.300 0.007 0.000 1.137 53 R CA 1.981 58.101 56.100 0.033 0.000 0.943 53 R CB -0.678 29.637 30.300 0.025 0.000 0.846 53 R HN 0.213 nan 8.270 nan 0.000 0.431 54 G N 0.929 109.794 108.800 0.109 0.000 2.421 54 G HA2 -0.247 3.726 3.960 0.021 0.000 0.216 54 G HA3 -0.247 3.726 3.960 0.021 0.000 0.216 54 G C 1.459 176.461 174.900 0.170 0.000 1.171 54 G CA 0.759 45.855 45.100 -0.007 0.000 0.775 54 G HN 0.181 nan 8.290 nan 0.000 0.543 55 M N 1.234 121.077 119.600 0.404 0.000 2.082 55 M HA -0.077 4.415 4.480 0.021 0.000 0.258 55 M C 3.023 179.448 176.300 0.209 0.000 1.069 55 M CA 1.563 57.085 55.300 0.371 0.000 1.102 55 M CB -1.252 31.508 32.600 0.266 0.000 1.336 55 M HN 0.339 nan 8.290 nan 0.000 0.404 56 A N -0.061 122.823 122.820 0.106 0.000 1.902 56 A HA -0.007 4.325 4.320 0.021 0.000 0.217 56 A C 2.416 180.010 177.584 0.016 0.000 1.181 56 A CA 2.182 54.246 52.037 0.045 0.000 0.623 56 A CB -0.921 18.083 19.000 0.007 0.000 0.818 56 A HN 0.500 nan 8.150 nan 0.000 0.443 57 A N -1.327 121.448 122.820 -0.074 0.000 1.902 57 A HA -0.081 4.251 4.320 0.021 0.000 0.217 57 A C 2.090 179.726 177.584 0.086 0.000 1.181 57 A CA 1.483 53.421 52.037 -0.166 0.000 0.623 57 A CB -0.860 17.733 19.000 -0.677 0.000 0.818 57 A HN 0.623 nan 8.150 nan 0.000 0.443 58 Y N -0.164 120.303 120.300 0.279 0.000 2.128 58 Y HA -0.253 4.309 4.550 0.020 0.000 0.284 58 Y C 2.541 178.494 175.900 0.089 0.000 1.154 58 Y CA 1.950 60.156 58.100 0.176 0.000 1.149 58 Y CB -0.159 38.342 38.460 0.069 0.000 0.976 58 Y HN 0.274 nan 8.280 nan 0.000 0.505 59 K N 0.429 120.960 120.400 0.218 0.000 2.032 59 K HA -0.246 4.087 4.320 0.021 0.000 0.209 59 K C 2.289 178.944 176.600 0.091 0.000 1.048 59 K CA 1.348 57.707 56.287 0.120 0.000 0.927 59 K CB -0.382 32.168 32.500 0.084 0.000 0.712 59 K HN 0.282 nan 8.250 nan 0.000 0.441 60 A N 0.665 123.532 122.820 0.079 0.000 1.978 60 A HA -0.096 4.236 4.320 0.021 0.000 0.220 60 A C 2.125 179.753 177.584 0.074 0.000 1.170 60 A CA 1.856 53.928 52.037 0.057 0.000 0.636 60 A CB -0.583 18.434 19.000 0.028 0.000 0.810 60 A HN 0.481 nan 8.150 nan 0.000 0.448 61 A N -1.911 120.979 122.820 0.116 0.000 2.238 61 A HA 0.423 4.755 4.320 0.021 0.000 0.208 61 A C 1.655 179.289 177.584 0.084 0.000 1.177 61 A CA 1.130 53.232 52.037 0.109 0.000 0.804 61 A CB -0.843 18.242 19.000 0.142 0.000 0.823 61 A HN 1.907 nan 8.150 nan 0.000 0.482 62 G N -0.863 107.987 108.800 0.082 0.000 2.142 62 G HA2 -0.186 3.786 3.960 0.021 0.000 0.225 62 G HA3 -0.186 3.786 3.960 0.021 0.000 0.225 62 G C -0.122 174.814 174.900 0.060 0.000 1.015 62 G CA 0.219 45.355 45.100 0.060 0.000 0.716 62 G HN 0.479 nan 8.290 nan 0.000 0.508 63 I N 0.215 120.838 120.570 0.087 0.000 2.406 63 I HA 0.293 4.476 4.170 0.021 0.000 0.290 63 I C -0.027 176.113 176.117 0.039 0.000 0.999 63 I CA -1.085 60.254 61.300 0.065 0.000 1.124 63 I CB 1.868 39.930 38.000 0.103 0.000 1.289 63 I HN 0.049 nan 8.210 nan 0.000 0.441 64 N N 5.650 124.340 118.700 -0.016 0.000 2.868 64 N HA 0.401 5.154 4.740 0.021 0.000 0.252 64 N C -0.324 175.050 175.510 -0.226 0.000 1.130 64 N CA -0.175 52.823 53.050 -0.086 0.000 1.026 64 N CB 0.525 38.975 38.487 -0.062 0.000 1.335 64 N HN 0.720 nan 8.380 nan 0.000 0.516 65 A N 2.165 124.853 122.820 -0.220 0.000 2.287 65 A HA 0.407 4.739 4.320 0.021 0.000 0.273 65 A C -0.706 176.653 177.584 -0.374 0.000 1.091 65 A CA -0.254 51.628 52.037 -0.257 0.000 0.817 65 A CB 0.204 18.974 19.000 -0.382 0.000 1.069 65 A HN 0.790 nan 8.150 nan 0.000 0.492 66 H N -0.649 118.464 119.070 0.072 0.000 2.708 66 H HA 0.530 5.099 4.556 0.020 0.000 0.320 66 H C 0.398 175.638 175.328 -0.147 0.000 0.991 66 H CA 0.386 56.425 56.048 -0.015 0.000 1.243 66 H CB 1.570 31.381 29.762 0.082 0.000 1.446 66 H HN 0.858 nan 8.280 nan 0.000 0.502 67 G N 2.146 110.704 108.800 -0.403 0.000 2.415 67 G HA2 0.472 4.444 3.960 0.021 0.000 0.327 67 G HA3 0.472 4.444 3.960 0.021 0.000 0.327 67 G C -1.510 172.853 174.900 -0.896 0.000 1.182 67 G CA -0.468 44.114 45.100 -0.863 0.000 0.924 67 G HN 0.406 nan 8.290 nan 0.000 0.470 68 Y N 0.600 120.646 120.300 -0.424 0.000 2.442 68 Y HA 0.407 4.969 4.550 0.020 0.000 0.344 68 Y C 0.084 175.873 175.900 -0.185 0.000 0.976 68 Y CA -0.956 57.014 58.100 -0.217 0.000 1.040 68 Y CB 2.499 40.868 38.460 -0.152 0.000 1.228 68 Y HN 0.345 nan 8.280 nan 0.000 0.451 69 V N 2.935 122.859 119.914 0.017 0.000 2.455 69 V HA 0.355 4.488 4.120 0.021 0.000 0.273 69 V C -0.161 175.956 176.094 0.038 0.000 1.045 69 V CA -0.161 62.149 62.300 0.016 0.000 0.976 69 V CB 0.536 32.365 31.823 0.011 0.000 0.993 69 V HN 0.894 nan 8.190 nan 0.000 0.475 70 C N 4.810 124.127 119.300 0.027 0.000 3.199 70 C HA 0.294 4.766 4.460 0.021 0.000 0.392 70 C C -0.980 174.020 174.990 0.016 0.000 1.050 70 C CA -0.987 58.041 59.018 0.017 0.000 1.222 70 C CB 1.440 29.181 27.740 0.001 0.000 1.595 70 C HN 0.935 nan 8.230 nan 0.000 0.560 71 D N 2.473 122.881 120.400 0.014 0.000 2.312 71 D HA 0.205 4.857 4.640 0.021 0.000 0.252 71 D C 1.350 177.655 176.300 0.009 0.000 1.150 71 D CA 0.144 54.154 54.000 0.018 0.000 0.870 71 D CB 1.830 42.642 40.800 0.019 0.000 1.153 71 D HN 0.679 nan 8.370 nan 0.000 0.457 72 V N 1.939 121.860 119.914 0.012 0.000 2.970 72 V HA -0.116 4.017 4.120 0.021 0.000 0.260 72 V C 1.804 177.900 176.094 0.004 0.000 1.100 72 V CA 1.861 64.162 62.300 0.002 0.000 1.122 72 V CB -1.313 30.515 31.823 0.007 0.000 0.721 72 V HN 0.690 nan 8.190 nan 0.000 0.483 73 T N -2.766 111.798 114.554 0.017 0.000 3.100 73 T HA 0.041 4.404 4.350 0.021 0.000 0.253 73 T C 0.669 175.382 174.700 0.022 0.000 1.118 73 T CA 0.629 62.746 62.100 0.029 0.000 1.058 73 T CB -0.393 68.497 68.868 0.037 0.000 0.953 73 T HN 0.512 nan 8.240 nan 0.000 0.515 74 D N 1.613 122.018 120.400 0.009 0.000 2.479 74 D HA 0.175 4.827 4.640 0.021 0.000 0.218 74 D C 1.047 177.338 176.300 -0.015 0.000 1.131 74 D CA -0.438 53.564 54.000 0.003 0.000 0.916 74 D CB 0.927 41.729 40.800 0.003 0.000 1.022 74 D HN 0.436 nan 8.370 nan 0.000 0.515 75 E N 2.554 122.745 120.200 -0.014 0.000 2.038 75 E HA -0.237 4.126 4.350 0.021 0.000 0.195 75 E C 0.646 177.219 176.600 -0.045 0.000 1.000 75 E CA 1.335 57.710 56.400 -0.042 0.000 0.803 75 E CB 0.263 29.944 29.700 -0.031 0.000 0.750 75 E HN 0.429 nan 8.360 nan 0.000 0.448 76 D N -0.201 120.183 120.400 -0.026 0.000 2.133 76 D HA -0.158 4.494 4.640 0.021 0.000 0.195 76 D C 1.846 178.126 176.300 -0.033 0.000 0.997 76 D CA 1.444 55.428 54.000 -0.027 0.000 0.840 76 D CB -0.830 39.962 40.800 -0.014 0.000 0.947 76 D HN 0.413 nan 8.370 nan 0.000 0.452 77 G N 0.995 109.779 108.800 -0.027 0.000 2.421 77 G HA2 -0.209 3.763 3.960 0.021 0.000 0.216 77 G HA3 -0.209 3.763 3.960 0.021 0.000 0.216 77 G C 1.609 176.479 174.900 -0.051 0.000 1.171 77 G CA 0.301 45.383 45.100 -0.029 0.000 0.775 77 G HN 0.177 nan 8.290 nan 0.000 0.543 78 I N 0.698 121.232 120.570 -0.061 0.000 2.252 78 I HA -0.121 4.062 4.170 0.021 0.000 0.245 78 I C 2.901 178.954 176.117 -0.106 0.000 1.102 78 I CA 0.980 62.228 61.300 -0.087 0.000 1.385 78 I CB -1.013 36.933 38.000 -0.091 0.000 1.064 78 I HN 0.256 nan 8.210 nan 0.000 0.414 79 Q N 0.585 120.329 119.800 -0.094 0.000 2.061 79 Q HA -0.165 4.187 4.340 0.021 0.000 0.204 79 Q C 2.412 178.356 176.000 -0.094 0.000 0.984 79 Q CA 1.927 57.672 55.803 -0.096 0.000 0.846 79 Q CB -0.380 28.311 28.738 -0.079 0.000 0.902 79 Q HN 0.526 nan 8.270 nan 0.000 0.421 80 A N 1.280 124.054 122.820 -0.078 0.000 1.908 80 A HA -0.220 4.113 4.320 0.021 0.000 0.218 80 A C 2.112 179.630 177.584 -0.109 0.000 1.181 80 A CA 1.806 53.799 52.037 -0.073 0.000 0.627 80 A CB -0.671 18.300 19.000 -0.047 0.000 0.818 80 A HN 0.420 nan 8.150 nan 0.000 0.445 81 M N -0.346 119.171 119.600 -0.138 0.000 2.086 81 M HA -0.138 4.355 4.480 0.021 0.000 0.261 81 M C 1.956 178.066 176.300 -0.318 0.000 1.067 81 M CA 2.041 57.190 55.300 -0.251 0.000 1.116 81 M CB -0.239 32.219 32.600 -0.237 0.000 1.348 81 M HN 0.225 nan 8.290 nan 0.000 0.407 82 V N 0.924 120.704 119.914 -0.223 0.000 2.343 82 V HA -0.248 3.884 4.120 0.021 0.000 0.247 82 V C 2.719 178.709 176.094 -0.173 0.000 1.051 82 V CA 1.856 64.035 62.300 -0.202 0.000 1.036 82 V CB -1.455 30.275 31.823 -0.154 0.000 0.654 82 V HN 0.659 nan 8.190 nan 0.000 0.451 83 A N -0.775 121.962 122.820 -0.137 0.000 1.908 83 A HA -0.352 3.981 4.320 0.021 0.000 0.218 83 A C 2.261 179.781 177.584 -0.105 0.000 1.181 83 A CA 2.389 54.364 52.037 -0.103 0.000 0.627 83 A CB -0.591 18.363 19.000 -0.077 0.000 0.818 83 A HN 0.611 nan 8.150 nan 0.000 0.445 84 Q N -0.556 119.166 119.800 -0.130 0.000 2.084 84 Q HA -0.141 4.212 4.340 0.021 0.000 0.202 84 Q C 1.995 177.920 176.000 -0.124 0.000 0.978 84 Q CA 1.672 57.415 55.803 -0.100 0.000 0.844 84 Q CB -0.246 28.448 28.738 -0.072 0.000 0.898 84 Q HN 0.715 nan 8.270 nan 0.000 0.426 85 I N 0.802 121.213 120.570 -0.266 0.000 2.163 85 I HA -0.292 3.891 4.170 0.021 0.000 0.243 85 I C 2.189 178.225 176.117 -0.134 0.000 1.085 85 I CA 1.437 62.600 61.300 -0.228 0.000 1.347 85 I CB -0.251 37.563 38.000 -0.309 0.000 1.044 85 I HN 0.274 nan 8.210 nan 0.000 0.408 86 E N 0.392 120.518 120.200 -0.124 0.000 2.110 86 E HA -0.214 4.149 4.350 0.021 0.000 0.193 86 E C 2.307 178.867 176.600 -0.067 0.000 0.988 86 E CA 1.796 58.142 56.400 -0.090 0.000 0.804 86 E CB -0.088 29.562 29.700 -0.083 0.000 0.745 86 E HN 0.585 nan 8.360 nan 0.000 0.458 87 S N 0.354 116.020 115.700 -0.058 0.000 2.414 87 S HA -0.056 4.426 4.470 0.021 0.000 0.227 87 S C 1.743 176.326 174.600 -0.028 0.000 1.022 87 S CA 0.605 58.783 58.200 -0.037 0.000 0.958 87 S CB 0.030 63.214 63.200 -0.026 0.000 0.797 87 S HN 0.182 nan 8.310 nan 0.000 0.493 88 E N 0.174 120.358 120.200 -0.025 0.000 2.276 88 E HA 0.146 4.509 4.350 0.021 0.000 0.193 88 E C 1.371 177.930 176.600 -0.068 0.000 0.983 88 E CA 0.611 57.004 56.400 -0.012 0.000 0.861 88 E CB 0.454 30.184 29.700 0.050 0.000 0.817 88 E HN 0.443 nan 8.360 nan 0.000 0.485 89 V N -1.119 118.728 119.914 -0.112 0.000 3.102 89 V HA 0.391 4.524 4.120 0.021 0.000 0.225 89 V C 0.723 176.744 176.094 -0.122 0.000 1.301 89 V CA 0.454 62.639 62.300 -0.193 0.000 1.308 89 V CB 1.142 32.767 31.823 -0.330 0.000 1.129 89 V HN 0.309 nan 8.190 nan 0.000 0.502 90 G N 0.133 108.872 108.800 -0.101 0.000 2.362 90 G HA2 0.218 4.190 3.960 0.021 0.000 0.288 90 G HA3 0.218 4.190 3.960 0.021 0.000 0.288 90 G C -1.595 173.259 174.900 -0.077 0.000 1.305 90 G CA -0.813 44.242 45.100 -0.076 0.000 0.910 90 G HN 0.006 nan 8.290 nan 0.000 0.518 91 I N 1.054 121.585 120.570 -0.065 0.000 2.556 91 I HA 0.222 4.404 4.170 0.021 0.000 0.284 91 I C 1.051 177.127 176.117 -0.069 0.000 1.114 91 I CA -0.223 61.038 61.300 -0.066 0.000 1.418 91 I CB 0.546 38.513 38.000 -0.055 0.000 1.394 91 I HN 0.336 nan 8.210 nan 0.000 0.552 92 I N 6.383 126.907 120.570 -0.076 0.000 2.578 92 I HA -0.034 4.148 4.170 0.021 0.000 0.286 92 I C 1.262 177.334 176.117 -0.075 0.000 1.126 92 I CA 0.266 61.523 61.300 -0.071 0.000 1.380 92 I CB 0.248 38.202 38.000 -0.077 0.000 1.408 92 I HN 0.504 nan 8.210 nan 0.000 0.532 93 D N 6.580 126.933 120.400 -0.079 0.000 2.271 93 D HA 0.170 4.823 4.640 0.021 0.000 0.206 93 D C 0.400 176.621 176.300 -0.132 0.000 0.967 93 D CA 1.236 55.171 54.000 -0.109 0.000 0.867 93 D CB 0.692 41.422 40.800 -0.116 0.000 0.960 93 D HN 0.358 nan 8.370 nan 0.000 0.509 94 I N 1.153 121.668 120.570 -0.091 0.000 2.571 94 I HA 0.172 4.355 4.170 0.021 0.000 0.289 94 I C -1.247 174.866 176.117 -0.006 0.000 1.115 94 I CA -0.873 60.385 61.300 -0.069 0.000 1.045 94 I CB 2.844 40.794 38.000 -0.084 0.000 1.238 94 I HN -0.248 nan 8.210 nan 0.000 0.424 95 L N 8.197 129.417 121.223 -0.006 0.000 2.313 95 L HA 0.700 5.052 4.340 0.021 0.000 0.283 95 L C -1.085 175.811 176.870 0.044 0.000 1.013 95 L CA -0.386 54.461 54.840 0.011 0.000 0.816 95 L CB 1.744 43.785 42.059 -0.029 0.000 1.236 95 L HN 0.342 nan 8.230 nan 0.000 0.419 96 V N 5.180 125.129 119.914 0.059 0.000 2.313 96 V HA 0.399 4.531 4.120 0.021 0.000 0.278 96 V C -0.070 176.035 176.094 0.017 0.000 1.017 96 V CA -0.701 61.624 62.300 0.042 0.000 0.823 96 V CB 0.992 32.827 31.823 0.019 0.000 1.010 96 V HN 0.721 nan 8.190 nan 0.000 0.443 97 N N 4.026 122.732 118.700 0.009 0.000 2.549 97 N HA 0.056 4.809 4.740 0.021 0.000 0.267 97 N C 0.812 176.325 175.510 0.005 0.000 1.182 97 N CA 0.204 53.257 53.050 0.005 0.000 1.019 97 N CB 0.564 39.051 38.487 0.001 0.000 1.380 97 N HN 0.784 nan 8.380 nan 0.000 0.505 98 N N 1.179 119.884 118.700 0.008 0.000 2.407 98 N HA 0.051 4.804 4.740 0.021 0.000 0.182 98 N C 0.197 175.714 175.510 0.012 0.000 1.079 98 N CA -0.209 52.843 53.050 0.004 0.000 0.882 98 N CB 0.307 38.788 38.487 -0.010 0.000 1.106 98 N HN 0.357 nan 8.380 nan 0.000 0.461 99 A N -0.082 122.748 122.820 0.018 0.000 2.546 99 A HA 0.515 4.848 4.320 0.021 0.000 0.243 99 A C 0.598 178.202 177.584 0.034 0.000 1.063 99 A CA 0.711 52.762 52.037 0.022 0.000 0.757 99 A CB -0.477 18.541 19.000 0.031 0.000 0.991 99 A HN 0.461 nan 8.150 nan 0.000 0.503 100 G N 0.433 109.261 108.800 0.047 0.000 2.559 100 G HA2 0.600 4.573 3.960 0.021 0.000 0.291 100 G HA3 0.600 4.573 3.960 0.021 0.000 0.291 100 G C -0.873 174.082 174.900 0.092 0.000 1.424 100 G CA -0.111 45.035 45.100 0.077 0.000 0.786 100 G HN 1.582 nan 8.290 nan 0.000 0.485 101 I N -1.960 118.679 120.570 0.115 0.000 2.934 101 I HA 0.902 5.084 4.170 0.021 0.000 0.306 101 I C -1.211 174.992 176.117 0.144 0.000 1.110 101 I CA -1.401 59.961 61.300 0.103 0.000 1.019 101 I CB 2.590 40.632 38.000 0.070 0.000 1.227 101 I HN 0.622 nan 8.210 nan 0.000 0.434 102 I N 2.721 123.316 120.570 0.041 0.000 2.730 102 I HA 0.599 4.781 4.170 0.021 0.000 0.298 102 I C -1.166 174.925 176.117 -0.044 0.000 1.089 102 I CA -0.586 60.670 61.300 -0.073 0.000 1.041 102 I CB 1.603 39.361 38.000 -0.405 0.000 1.235 102 I HN 0.646 nan 8.210 nan 0.000 0.423 103 R N 5.874 126.354 120.500 -0.033 0.000 2.686 103 R HA 0.553 4.905 4.340 0.021 0.000 0.286 103 R C -1.345 174.946 176.300 -0.016 0.000 0.969 103 R CA -0.903 55.190 56.100 -0.012 0.000 0.898 103 R CB 2.236 32.546 30.300 0.018 0.000 1.183 103 R HN 0.632 nan 8.270 nan 0.000 0.456 104 R N 1.226 121.722 120.500 -0.006 0.000 2.337 104 R HA 0.586 4.939 4.340 0.021 0.000 0.319 104 R C -0.940 175.376 176.300 0.025 0.000 0.954 104 R CA -0.632 55.472 56.100 0.007 0.000 0.840 104 R CB 1.650 31.948 30.300 -0.004 0.000 1.164 104 R HN 0.235 nan 8.270 nan 0.000 0.472 105 V N 3.866 123.806 119.914 0.044 0.000 2.789 105 V HA 0.238 4.370 4.120 0.021 0.000 0.300 105 V C -2.498 173.634 176.094 0.064 0.000 1.184 105 V CA -2.050 60.281 62.300 0.051 0.000 0.930 105 V CB 2.388 34.248 31.823 0.062 0.000 1.041 105 V HN 0.600 nan 8.190 nan 0.000 0.430 106 P HA 0.099 nan 4.420 nan 0.000 0.262 106 P C 1.013 178.354 177.300 0.068 0.000 1.182 106 P CA 0.333 63.466 63.100 0.055 0.000 0.761 106 P CB 0.539 32.263 31.700 0.040 0.000 0.795 107 M N 4.683 124.330 119.600 0.078 0.000 2.082 107 M HA -0.187 4.305 4.480 0.021 0.000 0.258 107 M C 1.582 177.919 176.300 0.061 0.000 1.069 107 M CA 2.093 57.450 55.300 0.096 0.000 1.102 107 M CB -0.461 32.196 32.600 0.095 0.000 1.336 107 M HN 0.380 nan 8.290 nan 0.000 0.404 108 I N -2.332 118.261 120.570 0.037 0.000 2.756 108 I HA -0.169 4.014 4.170 0.021 0.000 0.262 108 I C 1.249 177.380 176.117 0.024 0.000 1.225 108 I CA 1.417 62.729 61.300 0.020 0.000 1.472 108 I CB -0.568 37.439 38.000 0.012 0.000 1.094 108 I HN 0.333 nan 8.210 nan 0.000 0.454 109 E N 0.892 121.113 120.200 0.036 0.000 2.385 109 E HA 0.114 4.476 4.350 0.021 0.000 0.194 109 E C 0.935 177.563 176.600 0.047 0.000 1.013 109 E CA -0.061 56.361 56.400 0.035 0.000 0.866 109 E CB 0.192 29.912 29.700 0.034 0.000 0.832 109 E HN 0.489 nan 8.360 nan 0.000 0.500 110 M N 2.314 121.954 119.600 0.068 0.000 2.219 110 M HA 0.019 4.511 4.480 0.021 0.000 0.353 110 M C 0.249 176.599 176.300 0.084 0.000 1.304 110 M CA -0.002 55.357 55.300 0.097 0.000 1.115 110 M CB 0.664 33.363 32.600 0.166 0.000 1.664 110 M HN -0.059 nan 8.290 nan 0.000 0.459 111 T N 2.310 116.914 114.554 0.083 0.000 2.898 111 T HA 0.393 4.755 4.350 0.021 0.000 0.301 111 T C 1.057 175.816 174.700 0.098 0.000 1.049 111 T CA -0.294 61.847 62.100 0.068 0.000 1.095 111 T CB 1.241 70.144 68.868 0.058 0.000 0.976 111 T HN 0.767 nan 8.240 nan 0.000 0.539 112 A N 2.198 125.056 122.820 0.064 0.000 1.933 112 A HA 0.181 4.513 4.320 0.021 0.000 0.218 112 A C 2.653 180.310 177.584 0.122 0.000 1.175 112 A CA 1.713 53.794 52.037 0.074 0.000 0.628 112 A CB -1.473 17.540 19.000 0.021 0.000 0.814 112 A HN 1.275 nan 8.150 nan 0.000 0.444 113 A N -1.096 121.778 122.820 0.090 0.000 1.902 113 A HA -0.196 4.137 4.320 0.021 0.000 0.217 113 A C 2.156 179.802 177.584 0.103 0.000 1.181 113 A CA 1.675 53.763 52.037 0.085 0.000 0.623 113 A CB -0.439 18.596 19.000 0.059 0.000 0.818 113 A HN 0.509 nan 8.150 nan 0.000 0.443 114 Q N -1.673 118.193 119.800 0.111 0.000 2.083 114 Q HA -0.107 4.245 4.340 0.021 0.000 0.198 114 Q C 1.932 178.005 176.000 0.122 0.000 0.969 114 Q CA 1.245 57.108 55.803 0.100 0.000 0.838 114 Q CB -0.524 28.268 28.738 0.090 0.000 0.900 114 Q HN 0.710 nan 8.270 nan 0.000 0.436 115 F N 1.961 121.933 119.950 0.037 0.000 2.043 115 F HA -0.251 4.283 4.527 0.013 0.000 0.297 115 F C 2.434 178.258 175.800 0.039 0.000 1.121 115 F CA 1.725 59.749 58.000 0.041 0.000 1.199 115 F CB -0.065 38.955 39.000 0.033 0.000 0.968 115 F HN -0.036 nan 8.300 nan 0.000 0.478 116 R N -0.233 120.449 120.500 0.302 0.000 2.105 116 R HA -0.249 4.104 4.340 0.021 0.000 0.239 116 R C 2.363 178.706 176.300 0.071 0.000 1.135 116 R CA 1.819 58.029 56.100 0.184 0.000 0.967 116 R CB -0.705 29.689 30.300 0.156 0.000 0.861 116 R HN 0.504 nan 8.270 nan 0.000 0.442 117 Q N 0.687 120.522 119.800 0.057 0.000 2.084 117 Q HA -0.137 4.215 4.340 0.021 0.000 0.202 117 Q C 2.031 178.034 176.000 0.004 0.000 0.978 117 Q CA 1.515 57.338 55.803 0.033 0.000 0.844 117 Q CB 0.174 28.936 28.738 0.040 0.000 0.898 117 Q HN 0.205 nan 8.270 nan 0.000 0.426 118 V N 1.401 121.293 119.914 -0.037 0.000 2.295 118 V HA -0.285 3.847 4.120 0.021 0.000 0.246 118 V C 2.446 178.487 176.094 -0.088 0.000 1.049 118 V CA 1.352 63.616 62.300 -0.060 0.000 1.024 118 V CB -0.572 31.187 31.823 -0.108 0.000 0.648 118 V HN 0.414 nan 8.190 nan 0.000 0.447 119 I N 0.514 120.991 120.570 -0.154 0.000 2.151 119 I HA -0.291 3.891 4.170 0.021 0.000 0.243 119 I C 2.393 178.500 176.117 -0.017 0.000 1.080 119 I CA 2.287 63.530 61.300 -0.095 0.000 1.339 119 I CB -1.350 36.619 38.000 -0.051 0.000 1.039 119 I HN 0.403 nan 8.210 nan 0.000 0.409 120 D N 0.909 121.314 120.400 0.009 0.000 2.104 120 D HA -0.161 4.491 4.640 0.021 0.000 0.194 120 D C 2.237 178.558 176.300 0.036 0.000 0.994 120 D CA 1.364 55.385 54.000 0.035 0.000 0.830 120 D CB -0.060 40.766 40.800 0.043 0.000 0.959 120 D HN 0.358 nan 8.370 nan 0.000 0.452 121 I N 0.087 120.672 120.570 0.026 0.000 2.333 121 I HA -0.142 4.040 4.170 0.021 0.000 0.246 121 I C 1.356 177.487 176.117 0.023 0.000 1.106 121 I CA 0.925 62.243 61.300 0.030 0.000 1.411 121 I CB -0.048 37.973 38.000 0.035 0.000 1.082 121 I HN -0.085 nan 8.210 nan 0.000 0.420 122 D N -0.242 120.161 120.400 0.005 0.000 2.346 122 D HA 0.015 4.668 4.640 0.021 0.000 0.206 122 D C 1.586 177.869 176.300 -0.028 0.000 1.001 122 D CA 0.691 54.680 54.000 -0.018 0.000 0.871 122 D CB 0.654 41.421 40.800 -0.056 0.000 0.943 122 D HN 0.173 nan 8.370 nan 0.000 0.518 123 L N -0.216 121.003 121.223 -0.008 0.000 2.691 123 L HA 0.255 4.607 4.340 0.021 0.000 0.185 123 L C 1.180 178.091 176.870 0.067 0.000 1.081 123 L CA 0.686 55.531 54.840 0.009 0.000 0.865 123 L CB -0.501 41.549 42.059 -0.016 0.000 1.370 123 L HN -0.259 nan 8.230 nan 0.000 0.488 124 N N 0.933 119.679 118.700 0.077 0.000 2.120 124 N HA -0.104 4.649 4.740 0.021 0.000 0.188 124 N C 1.746 177.388 175.510 0.220 0.000 1.024 124 N CA 1.638 54.783 53.050 0.158 0.000 0.852 124 N CB -0.426 38.135 38.487 0.123 0.000 1.003 124 N HN 0.512 nan 8.380 nan 0.000 0.424 125 A N 1.558 124.446 122.820 0.113 0.000 1.873 125 A HA -0.026 4.307 4.320 0.021 0.000 0.215 125 A C -0.212 177.396 177.584 0.041 0.000 1.186 125 A CA 1.157 53.233 52.037 0.066 0.000 0.616 125 A CB -1.450 17.572 19.000 0.037 0.000 0.823 125 A HN 0.209 nan 8.150 nan 0.000 0.442 126 P HA -0.156 nan 4.420 nan 0.000 0.219 126 P C 1.415 178.748 177.300 0.054 0.000 1.146 126 P CA 1.061 64.182 63.100 0.035 0.000 0.808 126 P CB -0.154 31.568 31.700 0.037 0.000 0.779 127 F N 0.120 120.063 119.950 -0.011 0.000 2.146 127 F HA -0.135 4.401 4.527 0.015 0.000 0.298 127 F C 1.912 177.702 175.800 -0.016 0.000 1.096 127 F CA 1.323 59.318 58.000 -0.007 0.000 1.275 127 F CB -1.015 37.987 39.000 0.003 0.000 1.008 127 F HN -0.243 nan 8.300 nan 0.000 0.480 128 I N 0.285 120.538 120.570 -0.528 0.000 2.163 128 I HA -0.313 3.869 4.170 0.021 0.000 0.243 128 I C 2.289 178.168 176.117 -0.397 0.000 1.085 128 I CA 1.616 62.558 61.300 -0.597 0.000 1.347 128 I CB -0.611 37.262 38.000 -0.211 0.000 1.044 128 I HN 0.092 nan 8.210 nan 0.000 0.408 129 V N -0.272 119.506 119.914 -0.226 0.000 2.358 129 V HA -0.229 3.904 4.120 0.021 0.000 0.246 129 V C 2.466 178.455 176.094 -0.175 0.000 1.047 129 V CA 1.992 64.195 62.300 -0.163 0.000 1.035 129 V CB -0.725 31.044 31.823 -0.091 0.000 0.658 129 V HN 0.350 nan 8.190 nan 0.000 0.452 130 S N -0.121 115.476 115.700 -0.171 0.000 2.356 130 S HA -0.272 4.211 4.470 0.021 0.000 0.223 130 S C 2.025 176.489 174.600 -0.226 0.000 1.032 130 S CA 2.030 60.136 58.200 -0.156 0.000 1.005 130 S CB -0.378 62.770 63.200 -0.087 0.000 0.867 130 S HN 0.646 nan 8.310 nan 0.000 0.449 131 K N 1.516 121.723 120.400 -0.321 0.000 2.044 131 K HA -0.168 4.165 4.320 0.021 0.000 0.210 131 K C 2.133 178.578 176.600 -0.258 0.000 1.049 131 K CA 1.472 57.556 56.287 -0.337 0.000 0.927 131 K CB -0.398 31.764 32.500 -0.563 0.000 0.713 131 K HN 0.309 nan 8.250 nan 0.000 0.443 132 A N 0.580 123.253 122.820 -0.246 0.000 1.969 132 A HA -0.085 4.247 4.320 0.021 0.000 0.218 132 A C 2.144 179.633 177.584 -0.158 0.000 1.169 132 A CA 1.667 53.594 52.037 -0.183 0.000 0.635 132 A CB -0.474 18.425 19.000 -0.169 0.000 0.810 132 A HN 0.342 nan 8.150 nan 0.000 0.445 133 V N -3.217 116.601 119.914 -0.161 0.000 3.174 133 V HA 0.096 4.228 4.120 0.021 0.000 0.254 133 V C 2.036 178.040 176.094 -0.150 0.000 1.120 133 V CA 0.951 63.167 62.300 -0.139 0.000 1.114 133 V CB -0.619 31.132 31.823 -0.120 0.000 0.756 133 V HN 0.394 nan 8.190 nan 0.000 0.467 134 I N 0.846 121.298 120.570 -0.198 0.000 2.226 134 I HA -0.076 4.106 4.170 0.021 0.000 0.245 134 I C 0.046 176.051 176.117 -0.186 0.000 1.100 134 I CA 1.743 62.896 61.300 -0.245 0.000 1.374 134 I CB -1.245 36.484 38.000 -0.452 0.000 1.057 134 I HN 0.342 nan 8.210 nan 0.000 0.413 135 P HA -0.144 nan 4.420 nan 0.000 0.215 135 P C 1.761 179.017 177.300 -0.072 0.000 1.157 135 P CA 1.572 64.614 63.100 -0.096 0.000 0.874 135 P CB 0.029 31.680 31.700 -0.081 0.000 0.790 136 S N -1.457 114.196 115.700 -0.078 0.000 2.402 136 S HA -0.101 4.382 4.470 0.021 0.000 0.229 136 S C 1.854 176.421 174.600 -0.055 0.000 1.021 136 S CA 1.199 59.362 58.200 -0.063 0.000 0.974 136 S CB -0.852 62.307 63.200 -0.069 0.000 0.800 136 S HN 0.139 nan 8.310 nan 0.000 0.484 137 M N 0.720 120.280 119.600 -0.067 0.000 2.086 137 M HA -0.074 4.418 4.480 0.021 0.000 0.261 137 M C 1.936 178.226 176.300 -0.017 0.000 1.067 137 M CA 1.481 56.750 55.300 -0.050 0.000 1.116 137 M CB -0.628 31.930 32.600 -0.071 0.000 1.348 137 M HN 0.268 nan 8.290 nan 0.000 0.407 138 I N 0.215 120.772 120.570 -0.022 0.000 2.163 138 I HA -0.345 3.837 4.170 0.021 0.000 0.243 138 I C 2.342 178.464 176.117 0.009 0.000 1.085 138 I CA 1.550 62.855 61.300 0.009 0.000 1.347 138 I CB -0.533 37.476 38.000 0.015 0.000 1.044 138 I HN 0.298 nan 8.210 nan 0.000 0.408 139 K N 0.618 121.014 120.400 -0.006 0.000 2.097 139 K HA -0.221 4.112 4.320 0.021 0.000 0.206 139 K C 2.112 178.710 176.600 -0.003 0.000 1.049 139 K CA 1.159 57.443 56.287 -0.005 0.000 0.933 139 K CB -0.184 32.307 32.500 -0.015 0.000 0.717 139 K HN 0.045 nan 8.250 nan 0.000 0.442 140 K N 0.277 120.675 120.400 -0.004 0.000 2.283 140 K HA -0.101 4.232 4.320 0.021 0.000 0.202 140 K C 0.958 177.572 176.600 0.024 0.000 1.048 140 K CA 1.371 57.659 56.287 0.003 0.000 0.948 140 K CB -0.067 32.429 32.500 -0.006 0.000 0.742 140 K HN 0.315 nan 8.250 nan 0.000 0.458 141 G N -0.686 108.134 108.800 0.034 0.000 2.157 141 G HA2 -0.254 3.718 3.960 0.021 0.000 0.248 141 G HA3 -0.254 3.718 3.960 0.021 0.000 0.248 141 G C -0.394 174.565 174.900 0.098 0.000 0.979 141 G CA 0.352 45.478 45.100 0.043 0.000 0.650 141 G HN 0.578 nan 8.290 nan 0.000 0.529 142 H N -0.823 118.235 119.070 -0.020 0.000 3.140 142 H HA 0.579 5.147 4.556 0.021 0.000 0.336 142 H C -0.056 175.252 175.328 -0.033 0.000 1.142 142 H CA 0.387 56.420 56.048 -0.024 0.000 1.308 142 H CB 1.216 30.960 29.762 -0.031 0.000 1.970 142 H HN 0.922 nan 8.280 nan 0.000 0.521 143 G N 2.978 111.772 108.800 -0.010 0.000 2.660 143 G HA2 0.583 4.555 3.960 0.021 0.000 0.294 143 G HA3 0.583 4.555 3.960 0.021 0.000 0.294 143 G C -1.527 173.250 174.900 -0.206 0.000 1.369 143 G CA -0.897 44.114 45.100 -0.149 0.000 0.912 143 G HN 0.346 nan 8.290 nan 0.000 0.479 144 K N 0.734 121.013 120.400 -0.201 0.000 2.378 144 K HA 0.565 4.897 4.320 0.021 0.000 0.252 144 K C -1.093 175.460 176.600 -0.078 0.000 0.931 144 K CA -0.589 55.612 56.287 -0.143 0.000 0.794 144 K CB 2.657 35.049 32.500 -0.181 0.000 1.181 144 K HN 0.437 nan 8.250 nan 0.000 0.425 145 I N 3.860 124.404 120.570 -0.043 0.000 2.439 145 I HA 0.335 4.517 4.170 0.021 0.000 0.285 145 I C -0.670 175.446 176.117 -0.001 0.000 1.021 145 I CA -0.945 60.343 61.300 -0.020 0.000 1.091 145 I CB 1.355 39.342 38.000 -0.023 0.000 1.242 145 I HN 0.353 nan 8.210 nan 0.000 0.439 146 I N 6.397 126.979 120.570 0.019 0.000 2.330 146 I HA 0.278 4.460 4.170 0.021 0.000 0.289 146 I C -0.163 175.962 176.117 0.013 0.000 1.001 146 I CA -0.218 61.099 61.300 0.028 0.000 1.193 146 I CB 0.789 38.834 38.000 0.074 0.000 1.345 146 I HN 0.423 nan 8.210 nan 0.000 0.461 147 N N 6.981 125.678 118.700 -0.003 0.000 2.422 147 N HA 0.334 5.087 4.740 0.021 0.000 0.266 147 N C -0.483 175.012 175.510 -0.024 0.000 1.007 147 N CA -0.544 52.498 53.050 -0.012 0.000 0.941 147 N CB 1.749 40.226 38.487 -0.016 0.000 1.115 147 N HN 0.326 nan 8.380 nan 0.000 0.492 148 I N 2.789 123.349 120.570 -0.016 0.000 2.406 148 I HA 0.054 4.237 4.170 0.021 0.000 0.293 148 I C 1.207 177.308 176.117 -0.026 0.000 1.101 148 I CA -0.370 60.921 61.300 -0.015 0.000 1.334 148 I CB -1.186 36.817 38.000 0.005 0.000 1.421 148 I HN 0.372 nan 8.210 nan 0.000 0.513 149 C N 3.986 123.259 119.300 -0.045 0.000 1.506 149 C HA 0.702 5.175 4.460 0.021 0.000 0.237 149 C C 1.138 176.128 174.990 -0.000 0.000 3.028 149 C CA -0.133 58.854 59.018 -0.052 0.000 1.867 149 C CB 1.330 29.023 27.740 -0.078 0.000 2.380 149 C HN 0.874 nan 8.230 nan 0.000 0.273 150 S N -2.102 113.630 115.700 0.054 0.000 2.627 150 S HA 0.308 4.791 4.470 0.021 0.000 0.268 150 S C 0.021 174.730 174.600 0.181 0.000 1.130 150 S CA -0.590 57.680 58.200 0.117 0.000 0.819 150 S CB 0.339 63.600 63.200 0.102 0.000 1.100 150 S HN 0.544 nan 8.310 nan 0.000 0.465 151 M N 1.445 121.110 119.600 0.108 0.000 2.279 151 M HA -0.071 4.422 4.480 0.021 0.000 0.264 151 M C 1.263 177.574 176.300 0.019 0.000 1.062 151 M CA 1.401 56.708 55.300 0.012 0.000 1.099 151 M CB -0.377 32.144 32.600 -0.133 0.000 1.394 151 M HN 0.611 nan 8.290 nan 0.000 0.426 152 M N -0.501 119.144 119.600 0.075 0.000 2.632 152 M HA -0.049 4.444 4.480 0.021 0.000 0.256 152 M C 1.886 178.194 176.300 0.012 0.000 1.080 152 M CA 1.081 56.425 55.300 0.073 0.000 1.084 152 M CB -0.727 31.983 32.600 0.182 0.000 1.439 152 M HN 0.025 nan 8.290 nan 0.000 0.509 153 S N -0.038 115.678 115.700 0.026 0.000 2.507 153 S HA -0.048 4.434 4.470 0.021 0.000 0.235 153 S C 1.603 176.228 174.600 0.042 0.000 0.988 153 S CA 0.864 59.084 58.200 0.034 0.000 0.944 153 S CB 0.038 63.296 63.200 0.097 0.000 0.762 153 S HN 0.462 nan 8.310 nan 0.000 0.526 154 E N -0.443 119.764 120.200 0.012 0.000 2.414 154 E HA 0.340 4.702 4.350 0.021 0.000 0.208 154 E C 0.009 176.589 176.600 -0.033 0.000 0.820 154 E CA 0.302 56.680 56.400 -0.037 0.000 1.143 154 E CB 0.519 30.127 29.700 -0.154 0.000 1.150 154 E HN 0.333 nan 8.360 nan 0.000 0.540 155 L N 0.242 121.453 121.223 -0.021 0.000 2.401 155 L HA 0.610 4.963 4.340 0.021 0.000 0.266 155 L C 0.366 177.255 176.870 0.032 0.000 0.991 155 L CA -1.078 53.759 54.840 -0.004 0.000 0.818 155 L CB 2.277 44.323 42.059 -0.021 0.000 1.321 155 L HN -0.042 nan 8.230 nan 0.000 0.413 156 G N 0.989 109.815 108.800 0.043 0.000 2.522 156 G HA2 0.778 4.750 3.960 0.021 0.000 0.304 156 G HA3 0.778 4.750 3.960 0.021 0.000 0.304 156 G C -1.174 173.773 174.900 0.079 0.000 1.210 156 G CA -0.392 44.748 45.100 0.066 0.000 0.960 156 G HN 0.585 nan 8.290 nan 0.000 0.497 157 R N -0.703 119.852 120.500 0.091 0.000 2.634 157 R HA 0.226 4.578 4.340 0.021 0.000 0.263 157 R C -1.067 175.285 176.300 0.086 0.000 1.060 157 R CA -0.712 55.443 56.100 0.093 0.000 0.898 157 R CB 1.443 31.813 30.300 0.115 0.000 1.253 157 R HN 0.584 nan 8.270 nan 0.000 0.461 158 E N 0.822 121.064 120.200 0.071 0.000 2.534 158 E HA -0.074 4.289 4.350 0.021 0.000 0.264 158 E C 0.581 177.222 176.600 0.069 0.000 0.981 158 E CA 1.730 58.168 56.400 0.063 0.000 0.948 158 E CB 0.276 30.004 29.700 0.048 0.000 0.934 158 E HN 0.828 nan 8.360 nan 0.000 0.459 159 T N -1.677 112.919 114.554 0.069 0.000 7.880 159 T HA -0.283 4.079 4.350 0.021 0.000 0.303 159 T C 0.588 175.332 174.700 0.074 0.000 2.087 159 T CA 1.062 63.201 62.100 0.065 0.000 3.396 159 T CB -2.274 66.623 68.868 0.048 0.000 1.703 159 T HN 0.942 nan 8.240 nan 0.000 0.997 160 V N 0.482 120.450 119.914 0.091 0.000 2.982 160 V HA 0.684 4.817 4.120 0.021 0.000 0.368 160 V C 2.169 178.355 176.094 0.153 0.000 1.350 160 V CA 0.580 62.948 62.300 0.114 0.000 1.251 160 V CB -0.380 31.510 31.823 0.111 0.000 1.284 160 V HN 0.883 nan 8.190 nan 0.000 0.533 161 S N 1.977 117.765 115.700 0.147 0.000 2.369 161 S HA -0.261 4.222 4.470 0.021 0.000 0.225 161 S C 2.105 176.793 174.600 0.145 0.000 1.043 161 S CA 2.026 60.338 58.200 0.186 0.000 1.074 161 S CB -0.864 62.485 63.200 0.249 0.000 0.962 161 S HN 1.223 nan 8.310 nan 0.000 0.433 162 A N 0.764 123.583 122.820 -0.002 0.000 1.883 162 A HA -0.060 4.273 4.320 0.021 0.000 0.217 162 A C 2.137 179.578 177.584 -0.239 0.000 1.186 162 A CA 1.764 53.473 52.037 -0.547 0.000 0.624 162 A CB -1.412 17.187 19.000 -0.668 0.000 0.822 162 A HN 0.713 nan 8.150 nan 0.000 0.444 163 Y N 0.547 120.752 120.300 -0.158 0.000 2.114 163 Y HA -0.115 4.447 4.550 0.019 0.000 0.284 163 Y C 2.712 178.583 175.900 -0.049 0.000 1.143 163 Y CA 1.477 59.526 58.100 -0.085 0.000 1.135 163 Y CB -0.608 37.833 38.460 -0.032 0.000 0.980 163 Y HN 0.311 nan 8.280 nan 0.000 0.499 164 A N 0.450 123.313 122.820 0.072 0.000 1.908 164 A HA -0.158 4.175 4.320 0.021 0.000 0.218 164 A C 2.428 179.985 177.584 -0.046 0.000 1.181 164 A CA 2.098 54.138 52.037 0.005 0.000 0.627 164 A CB -1.562 17.491 19.000 0.088 0.000 0.818 164 A HN 0.624 nan 8.150 nan 0.000 0.445 165 A N -0.103 122.706 122.820 -0.017 0.000 1.877 165 A HA 0.132 4.464 4.320 0.021 0.000 0.216 165 A C 2.551 180.097 177.584 -0.063 0.000 1.186 165 A CA 2.295 54.335 52.037 0.005 0.000 0.620 165 A CB -1.172 17.893 19.000 0.108 0.000 0.822 165 A HN 1.136 nan 8.150 nan 0.000 0.443 166 A N -0.486 122.248 122.820 -0.144 0.000 1.908 166 A HA -0.190 4.143 4.320 0.021 0.000 0.218 166 A C 2.107 179.589 177.584 -0.169 0.000 1.181 166 A CA 1.966 53.908 52.037 -0.157 0.000 0.627 166 A CB -0.364 18.520 19.000 -0.193 0.000 0.818 166 A HN 0.370 nan 8.150 nan 0.000 0.445 167 K N -0.722 119.523 120.400 -0.257 0.000 2.155 167 K HA -0.037 4.296 4.320 0.021 0.000 0.203 167 K C 2.140 178.673 176.600 -0.111 0.000 1.052 167 K CA 1.072 57.217 56.287 -0.236 0.000 0.948 167 K CB -0.882 31.394 32.500 -0.374 0.000 0.728 167 K HN 0.470 nan 8.250 nan 0.000 0.448 168 G N 1.007 109.759 108.800 -0.079 0.000 2.421 168 G HA2 -0.223 3.749 3.960 0.021 0.000 0.216 168 G HA3 -0.223 3.749 3.960 0.021 0.000 0.216 168 G C 1.693 176.578 174.900 -0.024 0.000 1.171 168 G CA 1.128 46.210 45.100 -0.030 0.000 0.775 168 G HN 0.404 nan 8.290 nan 0.000 0.543 169 G N 0.698 109.480 108.800 -0.030 0.000 2.440 169 G HA2 -0.163 3.810 3.960 0.021 0.000 0.218 169 G HA3 -0.163 3.810 3.960 0.021 0.000 0.218 169 G C 1.745 176.633 174.900 -0.021 0.000 1.154 169 G CA 1.077 46.165 45.100 -0.020 0.000 0.767 169 G HN 0.403 nan 8.290 nan 0.000 0.552 170 L N 0.784 121.985 121.223 -0.038 0.000 2.093 170 L HA 0.127 4.479 4.340 0.021 0.000 0.208 170 L C 2.649 179.505 176.870 -0.024 0.000 1.085 170 L CA 2.268 57.090 54.840 -0.030 0.000 0.755 170 L CB -0.537 41.490 42.059 -0.053 0.000 0.904 170 L HN 0.285 nan 8.230 nan 0.000 0.435 171 K N -1.157 119.226 120.400 -0.028 0.000 2.020 171 K HA -0.225 4.108 4.320 0.021 0.000 0.212 171 K C 1.965 178.559 176.600 -0.010 0.000 1.050 171 K CA 1.906 58.180 56.287 -0.021 0.000 0.929 171 K CB -0.119 32.380 32.500 -0.002 0.000 0.714 171 K HN 0.230 nan 8.250 nan 0.000 0.443 172 M N 0.671 120.269 119.600 -0.004 0.000 2.254 172 M HA -0.082 4.410 4.480 0.021 0.000 0.265 172 M C 2.147 178.452 176.300 0.009 0.000 1.066 172 M CA 0.794 56.095 55.300 0.002 0.000 1.123 172 M CB -0.867 31.734 32.600 0.001 0.000 1.388 172 M HN 0.238 nan 8.290 nan 0.000 0.425 173 L N 0.469 121.700 121.223 0.013 0.000 2.042 173 L HA -0.158 4.194 4.340 0.021 0.000 0.210 173 L C 2.171 179.067 176.870 0.043 0.000 1.076 173 L CA 1.942 56.803 54.840 0.036 0.000 0.749 173 L CB -1.085 41.003 42.059 0.047 0.000 0.893 173 L HN 0.269 nan 8.230 nan 0.000 0.432 174 T N -0.310 114.258 114.554 0.023 0.000 2.652 174 T HA -0.230 4.133 4.350 0.021 0.000 0.267 174 T C 1.868 176.581 174.700 0.023 0.000 1.039 174 T CA 1.932 64.043 62.100 0.018 0.000 1.153 174 T CB -0.215 68.647 68.868 -0.009 0.000 0.863 174 T HN 0.371 nan 8.240 nan 0.000 0.428 175 K N 0.790 121.197 120.400 0.012 0.000 2.097 175 K HA -0.073 4.260 4.320 0.021 0.000 0.206 175 K C 2.354 178.963 176.600 0.016 0.000 1.049 175 K CA 1.319 57.612 56.287 0.011 0.000 0.933 175 K CB -0.235 32.268 32.500 0.005 0.000 0.717 175 K HN 0.225 nan 8.250 nan 0.000 0.442 176 N N 1.114 119.829 118.700 0.024 0.000 2.084 176 N HA -0.102 4.651 4.740 0.021 0.000 0.190 176 N C 1.712 177.256 175.510 0.057 0.000 1.030 176 N CA 1.026 54.093 53.050 0.028 0.000 0.849 176 N CB -0.017 38.488 38.487 0.031 0.000 1.012 176 N HN 0.063 nan 8.380 nan 0.000 0.423 177 I N 0.375 121.008 120.570 0.106 0.000 2.208 177 I HA -0.296 3.886 4.170 0.021 0.000 0.245 177 I C 2.319 178.531 176.117 0.158 0.000 1.097 177 I CA 1.101 62.521 61.300 0.200 0.000 1.363 177 I CB -0.463 37.640 38.000 0.172 0.000 1.051 177 I HN 0.207 nan 8.210 nan 0.000 0.413 178 A N 0.301 123.168 122.820 0.079 0.000 1.873 178 A HA -0.257 4.075 4.320 0.021 0.000 0.218 178 A C 2.500 180.090 177.584 0.009 0.000 1.193 178 A CA 2.576 54.637 52.037 0.041 0.000 0.629 178 A CB -0.920 18.088 19.000 0.013 0.000 0.826 178 A HN 0.419 nan 8.150 nan 0.000 0.447 179 S N -1.064 114.629 115.700 -0.011 0.000 2.368 179 S HA -0.158 4.325 4.470 0.021 0.000 0.225 179 S C 1.972 176.513 174.600 -0.098 0.000 1.030 179 S CA 1.516 59.688 58.200 -0.045 0.000 0.999 179 S CB -0.214 62.961 63.200 -0.040 0.000 0.844 179 S HN 0.751 nan 8.310 nan 0.000 0.459 180 E N -0.638 119.471 120.200 -0.152 0.000 2.170 180 E HA -0.009 4.353 4.350 0.021 0.000 0.191 180 E C 0.679 176.890 176.600 -0.648 0.000 0.981 180 E CA 0.637 56.791 56.400 -0.411 0.000 0.830 180 E CB 0.109 29.501 29.700 -0.514 0.000 0.775 180 E HN 0.655 nan 8.360 nan 0.000 0.470 181 Y N -1.729 118.576 120.300 0.008 0.000 2.500 181 Y HA 0.329 4.891 4.550 0.020 0.000 0.246 181 Y C 1.861 177.766 175.900 0.008 0.000 1.146 181 Y CA -0.049 58.057 58.100 0.009 0.000 1.230 181 Y CB 0.841 39.307 38.460 0.011 0.000 1.214 181 Y HN 0.094 nan 8.280 nan 0.000 0.526 182 G N 0.555 109.398 108.800 0.073 0.000 2.442 182 G HA2 -0.316 3.656 3.960 0.021 0.000 0.219 182 G HA3 -0.316 3.656 3.960 0.021 0.000 0.219 182 G C 1.460 176.386 174.900 0.043 0.000 1.141 182 G CA 1.234 46.360 45.100 0.044 0.000 0.763 182 G HN 0.472 nan 8.290 nan 0.000 0.554 183 E N 0.387 120.603 120.200 0.026 0.000 2.204 183 E HA 0.098 4.460 4.350 0.021 0.000 0.194 183 E C 2.313 178.943 176.600 0.049 0.000 0.989 183 E CA 0.639 57.056 56.400 0.027 0.000 0.824 183 E CB -0.158 29.544 29.700 0.003 0.000 0.756 183 E HN 0.359 nan 8.360 nan 0.000 0.477 184 A N 0.875 123.745 122.820 0.083 0.000 2.302 184 A HA 0.043 4.375 4.320 0.021 0.000 0.219 184 A C 0.627 178.265 177.584 0.091 0.000 1.243 184 A CA 0.474 52.569 52.037 0.096 0.000 0.856 184 A CB -0.376 18.715 19.000 0.151 0.000 0.893 184 A HN 0.445 nan 8.150 nan 0.000 0.491 185 N N -1.164 117.587 118.700 0.085 0.000 2.754 185 N HA -0.147 4.605 4.740 0.021 0.000 0.248 185 N C -0.738 174.878 175.510 0.177 0.000 1.093 185 N CA 0.723 53.831 53.050 0.096 0.000 0.699 185 N CB -1.870 36.637 38.487 0.034 0.000 1.016 185 N HN 0.546 nan 8.380 nan 0.000 0.552 186 I N 0.945 121.597 120.570 0.137 0.000 2.336 186 I HA 0.195 4.378 4.170 0.021 0.000 0.292 186 I C 0.187 176.356 176.117 0.088 0.000 0.991 186 I CA -0.609 60.757 61.300 0.110 0.000 1.227 186 I CB 1.359 39.411 38.000 0.086 0.000 1.366 186 I HN 0.059 nan 8.210 nan 0.000 0.466 187 Q N 5.462 125.299 119.800 0.061 0.000 2.368 187 Q HA 0.337 4.689 4.340 0.021 0.000 0.256 187 Q C -0.913 175.089 176.000 0.003 0.000 0.980 187 Q CA -0.192 55.627 55.803 0.025 0.000 0.887 187 Q CB 1.746 30.493 28.738 0.016 0.000 1.221 187 Q HN 0.640 nan 8.270 nan 0.000 0.458 188 C N 4.840 124.150 119.300 0.016 0.000 2.298 188 C HA 0.671 5.143 4.460 0.021 0.000 0.323 188 C C -0.869 174.128 174.990 0.012 0.000 1.284 188 C CA -0.326 58.701 59.018 0.014 0.000 1.577 188 C CB -0.423 27.339 27.740 0.036 0.000 2.249 188 C HN 0.837 nan 8.230 nan 0.000 0.497 189 N N 2.552 121.255 118.700 0.005 0.000 2.697 189 N HA 0.638 5.390 4.740 0.021 0.000 0.272 189 N C -0.572 174.930 175.510 -0.015 0.000 1.381 189 N CA -0.340 52.716 53.050 0.010 0.000 0.797 189 N CB 2.152 40.659 38.487 0.033 0.000 1.523 189 N HN 0.830 nan 8.380 nan 0.000 0.518 190 G N 0.048 108.816 108.800 -0.053 0.000 2.448 190 G HA2 0.626 4.598 3.960 0.021 0.000 0.324 190 G HA3 0.626 4.598 3.960 0.021 0.000 0.324 190 G C -0.703 174.128 174.900 -0.115 0.000 1.203 190 G CA -0.373 44.667 45.100 -0.100 0.000 0.954 190 G HN 0.348 nan 8.290 nan 0.000 0.480 191 I N 1.671 122.186 120.570 -0.092 0.000 2.339 191 I HA 0.370 4.553 4.170 0.021 0.000 0.290 191 I C 0.550 176.582 176.117 -0.141 0.000 0.994 191 I CA -0.405 60.842 61.300 -0.088 0.000 1.191 191 I CB 1.377 39.376 38.000 -0.003 0.000 1.343 191 I HN 0.553 nan 8.210 nan 0.000 0.458 192 G N 8.147 116.798 108.800 -0.248 0.000 2.873 192 G HA2 0.554 4.527 3.960 0.021 0.000 0.340 192 G HA3 0.554 4.527 3.960 0.021 0.000 0.340 192 G C -2.824 172.134 174.900 0.097 0.000 1.171 192 G CA -1.099 43.920 45.100 -0.135 0.000 1.113 192 G HN 0.285 nan 8.290 nan 0.000 0.471 193 P HA 0.153 nan 4.420 nan 0.000 0.268 193 P C 1.024 178.377 177.300 0.088 0.000 1.205 193 P CA 0.067 63.225 63.100 0.097 0.000 0.771 193 P CB 1.581 33.337 31.700 0.092 0.000 0.858 194 G N 1.565 110.404 108.800 0.065 0.000 2.935 194 G HA2 0.066 4.038 3.960 0.021 0.000 0.157 194 G HA3 0.066 4.038 3.960 0.021 0.000 0.157 194 G C -0.840 174.003 174.900 -0.096 0.000 1.712 194 G CA -0.095 44.979 45.100 -0.044 0.000 1.071 194 G HN 0.385 nan 8.290 nan 0.000 0.539 195 Y N 0.616 120.940 120.300 0.040 0.000 2.452 195 Y HA 0.360 4.922 4.550 0.021 0.000 0.348 195 Y C 0.229 176.273 175.900 0.241 0.000 0.985 195 Y CA -0.441 57.693 58.100 0.057 0.000 1.214 195 Y CB 0.768 39.071 38.460 -0.262 0.000 1.136 195 Y HN -0.052 nan 8.280 nan 0.000 0.523 196 I N 3.314 124.164 120.570 0.467 0.000 2.362 196 I HA 0.326 4.508 4.170 0.021 0.000 0.289 196 I C 0.331 176.729 176.117 0.469 0.000 0.994 196 I CA -1.397 60.147 61.300 0.408 0.000 1.158 196 I CB 1.079 39.222 38.000 0.239 0.000 1.315 196 I HN 0.599 nan 8.210 nan 0.000 0.451 197 A N 5.710 128.768 122.820 0.397 0.000 2.473 197 A HA 0.415 4.748 4.320 0.021 0.000 0.282 197 A C 0.771 178.360 177.584 0.009 0.000 1.163 197 A CA -0.097 51.962 52.037 0.038 0.000 0.827 197 A CB -0.696 18.225 19.000 -0.132 0.000 1.098 197 A HN 0.801 nan 8.150 nan 0.000 0.515 198 T N 1.142 115.690 114.554 -0.010 0.000 2.943 198 T HA 0.564 4.926 4.350 0.021 0.000 0.284 198 T C -1.561 173.097 174.700 -0.070 0.000 1.015 198 T CA -1.630 60.471 62.100 0.001 0.000 1.042 198 T CB 1.077 69.972 68.868 0.045 0.000 1.055 198 T HN 0.261 nan 8.240 nan 0.000 0.500 199 P HA -0.061 nan 4.420 nan 0.000 0.215 199 P C 1.532 178.770 177.300 -0.103 0.000 1.163 199 P CA 1.753 64.799 63.100 -0.090 0.000 0.894 199 P CB -0.391 31.256 31.700 -0.089 0.000 0.791 200 Q N -0.301 119.451 119.800 -0.081 0.000 2.336 200 Q HA 0.437 4.789 4.340 0.021 0.000 0.231 200 Q C 0.775 176.720 176.000 -0.092 0.000 0.900 200 Q CA 1.336 57.089 55.803 -0.082 0.000 0.966 200 Q CB -1.601 27.103 28.738 -0.057 0.000 1.219 200 Q HN 0.555 nan 8.270 nan 0.000 0.412 215 P HA -0.116 nan 4.420 nan 0.000 0.218 215 P C 1.274 178.754 177.300 0.300 0.000 1.148 215 P CA 1.015 64.189 63.100 0.125 0.000 0.822 215 P CB 0.061 31.758 31.700 -0.005 0.000 0.784 216 F N 0.688 120.897 119.950 0.431 0.000 2.186 216 F HA -0.163 4.376 4.527 0.020 0.000 0.299 216 F C 1.973 177.963 175.800 0.316 0.000 1.090 216 F CA 1.474 59.676 58.000 0.338 0.000 1.307 216 F CB -0.426 38.756 39.000 0.303 0.000 1.019 216 F HN -0.164 nan 8.300 nan 0.000 0.489 217 D N -0.117 120.652 120.400 0.615 0.000 2.097 217 D HA -0.219 4.434 4.640 0.021 0.000 0.195 217 D C 2.090 178.534 176.300 0.240 0.000 0.989 217 D CA 1.748 56.062 54.000 0.524 0.000 0.827 217 D CB -0.198 40.883 40.800 0.467 0.000 0.966 217 D HN 0.445 nan 8.370 nan 0.000 0.456 218 Q N -0.986 118.931 119.800 0.197 0.000 2.096 218 Q HA -0.146 4.207 4.340 0.021 0.000 0.204 218 Q C 2.088 178.098 176.000 0.016 0.000 0.982 218 Q CA 1.179 57.040 55.803 0.096 0.000 0.850 218 Q CB -0.348 28.449 28.738 0.099 0.000 0.901 218 Q HN 0.369 nan 8.270 nan 0.000 0.422 219 F N 1.276 121.131 119.950 -0.158 0.000 2.095 219 F HA -0.262 4.277 4.527 0.020 0.000 0.298 219 F C 1.798 177.349 175.800 -0.415 0.000 1.104 219 F CA 1.190 59.018 58.000 -0.287 0.000 1.232 219 F CB -0.060 38.709 39.000 -0.385 0.000 0.987 219 F HN -0.007 nan 8.300 nan 0.000 0.475 220 I N 0.467 120.676 120.570 -0.601 0.000 2.233 220 I HA -0.241 3.941 4.170 0.021 0.000 0.243 220 I C 2.556 178.324 176.117 -0.581 0.000 1.093 220 I CA 1.214 61.957 61.300 -0.930 0.000 1.380 220 I CB -1.349 35.806 38.000 -1.408 0.000 1.067 220 I HN 0.194 nan 8.210 nan 0.000 0.413 221 I N 0.875 121.231 120.570 -0.356 0.000 2.208 221 I HA -0.320 3.863 4.170 0.021 0.000 0.245 221 I C 2.676 178.714 176.117 -0.131 0.000 1.097 221 I CA 1.523 62.720 61.300 -0.171 0.000 1.363 221 I CB -0.414 37.569 38.000 -0.029 0.000 1.051 221 I HN 0.145 nan 8.210 nan 0.000 0.413 222 A N 0.710 123.438 122.820 -0.154 0.000 1.877 222 A HA -0.240 4.093 4.320 0.021 0.000 0.216 222 A C 2.261 179.787 177.584 -0.097 0.000 1.186 222 A CA 1.712 53.684 52.037 -0.108 0.000 0.620 222 A CB -0.508 18.413 19.000 -0.132 0.000 0.822 222 A HN 0.339 nan 8.150 nan 0.000 0.443 223 K N -0.475 119.754 120.400 -0.286 0.000 2.360 223 K HA -0.045 4.287 4.320 0.021 0.000 0.201 223 K C -0.267 176.358 176.600 0.041 0.000 1.046 223 K CA 1.088 57.229 56.287 -0.242 0.000 0.945 223 K CB -0.172 32.063 32.500 -0.441 0.000 0.750 223 K HN 0.404 nan 8.250 nan 0.000 0.464 224 T N 1.808 116.367 114.554 0.008 0.000 2.788 224 T HA 0.161 4.524 4.350 0.021 0.000 0.296 224 T C -2.161 172.532 174.700 -0.011 0.000 1.009 224 T CA -1.691 60.422 62.100 0.021 0.000 0.949 224 T CB 1.776 70.618 68.868 -0.044 0.000 0.946 224 T HN -0.159 nan 8.240 nan 0.000 0.453 225 P HA -0.171 nan 4.420 nan 0.000 0.216 225 P C 1.541 178.764 177.300 -0.128 0.000 1.154 225 P CA 0.912 63.857 63.100 -0.259 0.000 0.865 225 P CB 0.108 31.614 31.700 -0.323 0.000 0.789 226 A N -0.095 122.684 122.820 -0.068 0.000 2.070 226 A HA 0.148 4.481 4.320 0.021 0.000 0.220 226 A C 1.399 178.974 177.584 -0.015 0.000 1.159 226 A CA 1.346 53.364 52.037 -0.031 0.000 0.656 226 A CB -1.455 17.544 19.000 -0.002 0.000 0.800 226 A HN 0.231 nan 8.150 nan 0.000 0.453 227 A N -1.482 121.325 122.820 -0.022 0.000 2.846 227 A HA -0.140 4.193 4.320 0.021 0.000 0.287 227 A C 0.397 177.996 177.584 0.025 0.000 1.469 227 A CA 1.494 53.525 52.037 -0.009 0.000 0.757 227 A CB -2.171 16.824 19.000 -0.008 0.000 1.033 227 A HN 1.605 nan 8.150 nan 0.000 0.516 228 R N -3.262 117.260 120.500 0.036 0.000 2.692 228 R HA 0.602 4.954 4.340 0.021 0.000 0.269 228 R C -0.675 175.705 176.300 0.132 0.000 1.030 228 R CA -1.041 55.129 56.100 0.117 0.000 0.882 228 R CB 0.428 30.804 30.300 0.126 0.000 1.250 228 R HN 0.426 nan 8.270 nan 0.000 0.465 229 W N 1.192 122.527 121.300 0.058 0.000 2.170 229 W HA 0.363 5.035 4.660 0.020 0.000 0.342 229 W C 1.215 177.791 176.519 0.094 0.000 1.294 229 W CA 1.331 58.733 57.345 0.094 0.000 1.246 229 W CB 0.535 30.051 29.460 0.094 0.000 1.156 229 W HN 0.814 nan 8.180 nan 0.000 0.572 230 G N 1.368 110.372 108.800 0.340 0.000 2.606 230 G HA2 0.466 4.438 3.960 0.021 0.000 0.252 230 G HA3 0.466 4.438 3.960 0.021 0.000 0.252 230 G C -0.760 174.292 174.900 0.254 0.000 1.206 230 G CA -0.637 44.609 45.100 0.243 0.000 0.861 230 G HN 0.559 nan 8.290 nan 0.000 0.561 231 E N -0.999 119.303 120.200 0.170 0.000 2.359 231 E HA 0.600 4.962 4.350 0.021 0.000 0.266 231 E C 0.785 177.451 176.600 0.111 0.000 0.920 231 E CA -0.549 55.932 56.400 0.135 0.000 0.788 231 E CB 1.661 31.420 29.700 0.100 0.000 1.279 231 E HN 0.392 nan 8.360 nan 0.000 0.438 232 A N 1.243 124.121 122.820 0.097 0.000 2.024 232 A HA -0.217 4.116 4.320 0.021 0.000 0.220 232 A C 1.698 179.321 177.584 0.066 0.000 1.164 232 A CA 1.801 53.887 52.037 0.082 0.000 0.643 232 A CB -0.759 18.290 19.000 0.081 0.000 0.806 232 A HN 0.691 nan 8.150 nan 0.000 0.451 233 E N 0.715 120.953 120.200 0.063 0.000 2.160 233 E HA -0.151 4.212 4.350 0.021 0.000 0.195 233 E C 1.318 177.949 176.600 0.053 0.000 0.991 233 E CA 1.267 57.698 56.400 0.052 0.000 0.810 233 E CB -0.245 29.483 29.700 0.048 0.000 0.742 233 E HN 0.573 nan 8.360 nan 0.000 0.466 234 D N -0.165 120.274 120.400 0.064 0.000 2.263 234 D HA -0.106 4.547 4.640 0.021 0.000 0.208 234 D C 1.541 177.880 176.300 0.065 0.000 0.971 234 D CA 0.702 54.740 54.000 0.064 0.000 0.867 234 D CB 0.082 40.929 40.800 0.078 0.000 0.929 234 D HN 0.270 nan 8.370 nan 0.000 0.492 235 L N -0.365 120.897 121.223 0.065 0.000 2.446 235 L HA 0.090 4.442 4.340 0.021 0.000 0.219 235 L C 2.360 179.270 176.870 0.067 0.000 1.116 235 L CA 0.069 54.947 54.840 0.064 0.000 0.844 235 L CB -0.182 41.908 42.059 0.053 0.000 0.970 235 L HN -0.055 nan 8.230 nan 0.000 0.457 236 M N 0.113 119.748 119.600 0.059 0.000 2.059 236 M HA -0.097 4.395 4.480 0.021 0.000 0.259 236 M C 2.442 178.813 176.300 0.117 0.000 1.072 236 M CA 2.119 57.460 55.300 0.069 0.000 1.117 236 M CB -0.994 31.635 32.600 0.048 0.000 1.320 236 M HN 0.321 nan 8.290 nan 0.000 0.408 237 G N 0.907 109.758 108.800 0.085 0.000 2.514 237 G HA2 -0.203 3.770 3.960 0.021 0.000 0.217 237 G HA3 -0.203 3.770 3.960 0.021 0.000 0.217 237 G C -0.995 174.000 174.900 0.158 0.000 1.198 237 G CA 0.858 46.007 45.100 0.080 0.000 0.780 237 G HN 0.334 nan 8.290 nan 0.000 0.565 238 P HA -0.051 nan 4.420 nan 0.000 0.215 238 P C 2.207 179.687 177.300 0.299 0.000 1.153 238 P CA 2.071 65.312 63.100 0.235 0.000 0.853 238 P CB -0.183 31.611 31.700 0.158 0.000 0.788 239 A N -0.788 122.175 122.820 0.239 0.000 1.933 239 A HA -0.141 4.192 4.320 0.021 0.000 0.218 239 A C 2.344 180.195 177.584 0.444 0.000 1.175 239 A CA 1.679 53.892 52.037 0.295 0.000 0.628 239 A CB -1.649 17.457 19.000 0.178 0.000 0.814 239 A HN 0.029 nan 8.150 nan 0.000 0.444 240 V N -0.965 119.197 119.914 0.413 0.000 2.307 240 V HA -0.223 3.909 4.120 0.021 0.000 0.245 240 V C 2.260 178.495 176.094 0.234 0.000 1.045 240 V CA 2.045 64.500 62.300 0.258 0.000 1.024 240 V CB -0.995 30.964 31.823 0.227 0.000 0.651 240 V HN 0.660 nan 8.190 nan 0.000 0.449 241 F N 0.820 120.890 119.950 0.199 0.000 2.063 241 F HA -0.257 4.282 4.527 0.021 0.000 0.298 241 F C 2.030 177.926 175.800 0.161 0.000 1.109 241 F CA 1.941 60.101 58.000 0.265 0.000 1.212 241 F CB -0.490 38.663 39.000 0.255 0.000 0.973 241 F HN 0.047 nan 8.300 nan 0.000 0.480 242 L N -0.108 121.053 121.223 -0.104 0.000 2.201 242 L HA -0.119 4.234 4.340 0.021 0.000 0.212 242 L C 2.560 179.330 176.870 -0.166 0.000 1.105 242 L CA 0.963 55.662 54.840 -0.234 0.000 0.775 242 L CB -1.020 41.028 42.059 -0.019 0.000 0.913 242 L HN 0.324 nan 8.230 nan 0.000 0.440 243 A N -0.696 122.050 122.820 -0.123 0.000 2.208 243 A HA 0.045 4.377 4.320 0.021 0.000 0.209 243 A C 1.283 178.726 177.584 -0.236 0.000 1.161 243 A CA 0.599 52.499 52.037 -0.228 0.000 0.782 243 A CB -0.228 18.465 19.000 -0.513 0.000 0.816 243 A HN 0.438 nan 8.150 nan 0.000 0.477 244 S N -1.392 114.204 115.700 -0.172 0.000 2.747 244 S HA 0.386 4.869 4.470 0.021 0.000 0.300 244 S C 0.089 174.630 174.600 -0.098 0.000 1.121 244 S CA -0.358 57.773 58.200 -0.116 0.000 0.995 244 S CB 1.017 64.208 63.200 -0.016 0.000 1.113 244 S HN 0.127 nan 8.310 nan 0.000 0.547 245 D N 0.913 121.280 120.400 -0.056 0.000 2.263 245 D HA 0.031 4.683 4.640 0.021 0.000 0.208 245 D C 1.943 178.193 176.300 -0.083 0.000 0.971 245 D CA 1.337 55.325 54.000 -0.020 0.000 0.867 245 D CB -0.620 40.158 40.800 -0.036 0.000 0.929 245 D HN 0.700 nan 8.370 nan 0.000 0.492 246 A N 0.545 123.260 122.820 -0.174 0.000 2.178 246 A HA -0.085 4.247 4.320 0.021 0.000 0.218 246 A C 1.824 179.381 177.584 -0.045 0.000 1.157 246 A CA 1.407 53.340 52.037 -0.174 0.000 0.689 246 A CB -0.138 18.503 19.000 -0.599 0.000 0.787 246 A HN 0.230 nan 8.150 nan 0.000 0.465 247 S N -1.467 114.086 115.700 -0.245 0.000 2.664 247 S HA 0.139 4.622 4.470 0.021 0.000 0.245 247 S C 0.650 175.182 174.600 -0.113 0.000 1.019 247 S CA -0.291 57.693 58.200 -0.360 0.000 0.996 247 S CB -0.326 62.272 63.200 -1.003 0.000 0.878 247 S HN 0.366 nan 8.310 nan 0.000 0.493 248 N N 1.478 120.178 118.700 0.001 0.000 2.272 248 N HA 0.039 4.791 4.740 0.021 0.000 0.185 248 N C 0.339 175.945 175.510 0.160 0.000 1.014 248 N CA 0.898 53.996 53.050 0.080 0.000 0.870 248 N CB -0.400 38.119 38.487 0.054 0.000 0.975 248 N HN 0.553 nan 8.380 nan 0.000 0.433 249 F N 0.486 120.421 119.950 -0.025 0.000 2.641 249 F HA 0.246 4.786 4.527 0.021 0.000 0.302 249 F C -0.026 175.768 175.800 -0.010 0.000 1.098 249 F CA -0.385 57.608 58.000 -0.012 0.000 1.318 249 F CB 0.411 39.408 39.000 -0.005 0.000 1.035 249 F HN -0.347 nan 8.300 nan 0.000 0.551 250 V N 1.803 121.709 119.914 -0.013 0.000 2.383 250 V HA 0.365 4.497 4.120 0.021 0.000 0.275 250 V C -0.425 175.622 176.094 -0.077 0.000 1.036 250 V CA -0.486 61.772 62.300 -0.071 0.000 0.889 250 V CB 1.108 32.894 31.823 -0.062 0.000 0.985 250 V HN 0.161 nan 8.190 nan 0.000 0.459 251 N N 2.758 121.410 118.700 -0.079 0.000 2.371 251 N HA 0.477 5.229 4.740 0.021 0.000 0.280 251 N C 0.309 175.815 175.510 -0.006 0.000 1.084 251 N CA 0.422 53.441 53.050 -0.051 0.000 0.892 251 N CB 2.130 40.552 38.487 -0.108 0.000 1.653 251 N HN 0.872 nan 8.380 nan 0.000 0.480 252 G N 1.392 110.205 108.800 0.022 0.000 2.198 252 G HA2 -0.262 3.710 3.960 0.021 0.000 0.260 252 G HA3 -0.262 3.710 3.960 0.021 0.000 0.260 252 G C -0.345 174.589 174.900 0.058 0.000 1.025 252 G CA 0.905 46.021 45.100 0.027 0.000 0.769 252 G HN 0.901 nan 8.290 nan 0.000 0.507 253 H N -0.211 118.845 119.070 -0.024 0.000 2.469 253 H HA 0.651 5.219 4.556 0.021 0.000 0.342 253 H C 0.070 175.374 175.328 -0.039 0.000 1.115 253 H CA -1.349 54.692 56.048 -0.012 0.000 1.204 253 H CB 0.692 30.459 29.762 0.009 0.000 1.492 253 H HN 0.040 nan 8.280 nan 0.000 0.499 254 I N 6.486 126.676 120.570 -0.635 0.000 2.306 254 I HA 0.084 4.266 4.170 0.021 0.000 0.288 254 I C -0.496 175.198 176.117 -0.706 0.000 1.036 254 I CA -0.814 60.147 61.300 -0.566 0.000 1.221 254 I CB 0.347 38.032 38.000 -0.526 0.000 1.385 254 I HN 0.470 nan 8.210 nan 0.000 0.472 255 L N 9.000 130.026 121.223 -0.329 0.000 2.363 255 L HA 0.266 4.619 4.340 0.021 0.000 0.286 255 L C -0.764 175.958 176.870 -0.246 0.000 1.106 255 L CA -0.054 54.746 54.840 -0.066 0.000 0.859 255 L CB -0.384 41.782 42.059 0.179 0.000 1.223 255 L HN 0.241 nan 8.230 nan 0.000 0.446 256 Y N 3.879 124.202 120.300 0.039 0.000 2.335 256 Y HA 0.394 4.956 4.550 0.020 0.000 0.331 256 Y C 0.429 176.356 175.900 0.044 0.000 1.094 256 Y CA -0.273 57.842 58.100 0.025 0.000 1.253 256 Y CB 1.099 39.560 38.460 0.002 0.000 1.203 256 Y HN 0.270 nan 8.280 nan 0.000 0.508 257 V N 3.697 123.717 119.914 0.175 0.000 2.315 257 V HA 0.176 4.308 4.120 0.021 0.000 0.265 257 V C -0.621 175.543 176.094 0.117 0.000 1.019 257 V CA -0.602 61.770 62.300 0.121 0.000 0.824 257 V CB 0.589 32.467 31.823 0.092 0.000 1.072 257 V HN 0.915 nan 8.190 nan 0.000 0.448 258 D N 1.480 121.944 120.400 0.107 0.000 2.562 258 D HA 0.174 4.826 4.640 0.021 0.000 0.246 258 D C 1.344 177.679 176.300 0.059 0.000 1.347 258 D CA 0.356 54.402 54.000 0.077 0.000 0.800 258 D CB 0.489 41.322 40.800 0.055 0.000 1.111 258 D HN 0.641 nan 8.370 nan 0.000 0.508 259 G N 0.324 109.157 108.800 0.054 0.000 2.187 259 G HA2 -0.068 3.904 3.960 0.021 0.000 0.261 259 G HA3 -0.068 3.904 3.960 0.021 0.000 0.261 259 G C 1.237 176.140 174.900 0.006 0.000 1.000 259 G CA 0.826 45.944 45.100 0.030 0.000 0.718 259 G HN 1.515 nan 8.290 nan 0.000 0.519 260 G N -1.355 107.454 108.800 0.015 0.000 2.179 260 G HA2 -0.225 3.747 3.960 0.021 0.000 0.220 260 G HA3 -0.225 3.747 3.960 0.021 0.000 0.220 260 G C 1.260 176.180 174.900 0.033 0.000 0.990 260 G CA 0.584 45.685 45.100 0.001 0.000 0.646 260 G HN 0.992 nan 8.290 nan 0.000 0.517 261 I N 0.584 121.175 120.570 0.036 0.000 2.091 261 I HA -0.217 3.965 4.170 0.021 0.000 0.239 261 I C 2.792 178.914 176.117 0.009 0.000 1.061 261 I CA 1.852 63.177 61.300 0.042 0.000 1.317 261 I CB -0.312 37.691 38.000 0.007 0.000 1.031 261 I HN 0.255 nan 8.210 nan 0.000 0.401 262 L N 0.299 121.486 121.223 -0.060 0.000 2.353 262 L HA -0.157 4.195 4.340 0.021 0.000 0.220 262 L C 2.417 179.254 176.870 -0.055 0.000 1.133 262 L CA 0.855 55.624 54.840 -0.120 0.000 0.798 262 L CB -0.526 41.365 42.059 -0.280 0.000 0.922 262 L HN 0.284 nan 8.230 nan 0.000 0.445 263 A N -1.891 120.932 122.820 0.005 0.000 2.238 263 A HA -0.032 4.300 4.320 0.021 0.000 0.210 263 A C 0.358 178.008 177.584 0.110 0.000 1.179 263 A CA 0.143 52.201 52.037 0.035 0.000 0.827 263 A CB 0.024 19.040 19.000 0.026 0.000 0.856 263 A HN 0.268 nan 8.150 nan 0.000 0.488 264 Y N -0.673 119.592 120.300 -0.057 0.000 2.364 264 Y HA 0.497 5.059 4.550 0.021 0.000 0.340 264 Y C 0.600 176.464 175.900 -0.060 0.000 0.975 264 Y CA -2.222 55.845 58.100 -0.055 0.000 1.089 264 Y CB 1.243 39.666 38.460 -0.062 0.000 1.192 264 Y HN 0.086 nan 8.280 nan 0.000 0.454 265 I N 3.404 123.869 120.570 -0.175 0.000 2.614 265 I HA 0.119 4.301 4.170 0.021 0.000 0.258 265 I C 0.729 176.485 176.117 -0.601 0.000 1.189 265 I CA 1.583 62.699 61.300 -0.307 0.000 1.462 265 I CB -0.240 37.665 38.000 -0.159 0.000 1.092 265 I HN 0.898 nan 8.210 nan 0.000 0.442 266 G N 0.819 108.778 108.800 -1.403 0.000 2.428 266 G HA2 -0.129 3.844 3.960 0.021 0.000 0.681 266 G HA3 -0.129 3.844 3.960 0.021 0.000 0.681 266 G C -0.877 173.477 174.900 -0.911 0.000 1.340 266 G CA -0.756 43.621 45.100 -1.204 0.000 0.915 266 G HN 0.133 nan 8.290 nan 0.000 0.645 267 K N 1.048 121.216 120.400 -0.386 0.000 2.292 267 K HA 0.385 4.718 4.320 0.021 0.000 0.290 267 K C 1.161 177.713 176.600 -0.079 0.000 1.083 267 K CA -0.207 56.054 56.287 -0.043 0.000 0.918 267 K CB 0.104 32.655 32.500 0.086 0.000 1.089 267 K HN 0.660 nan 8.250 nan 0.000 0.473 268 Q N 3.621 123.385 119.800 -0.060 0.000 2.260 268 Q HA 0.468 4.820 4.340 0.021 0.000 0.238 268 Q C -1.942 174.048 176.000 -0.016 0.000 0.948 268 Q CA -1.739 54.035 55.803 -0.048 0.000 0.895 268 Q CB 0.055 28.765 28.738 -0.048 0.000 1.218 268 Q HN 0.335 nan 8.270 nan 0.000 0.470 269 P HA 0.000 nan 4.420 nan 0.000 0.216 269 P CA 0.000 63.099 63.100 -0.002 0.000 0.800 269 P CB 0.000 31.700 31.700 -0.000 0.000 0.726