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 3myj_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFFT SVSRPGRGEP RFIAVGYVDD TQFVRFDSDA ASQRMEPRAP DATA SEQUENCE WIEQEGPEYW DGETRKVKAH SQTHRVDLGT LRGYYNQSEA GSHTVQRMYG DATA SEQUENCE cDVGSDWRFL RGYHQYAYDG KDYIALKEDL RSWTAADMAA QTTKHKWEAA DATA SEQUENCE HVAEQLRAYL EGTcVEWLRR YLENGKETLQ RTDAPKTHMT HHAVSDHEAT DATA SEQUENCE LRcWALSFYP AEITLTWQRD GEDQTQDTEL VETRPAGDGT FQKWAAVVVP DATA SEQUENCE SGQEQRYTcH VQHEGLPKPL TLRWE 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.872 3.960 -0.147 0.000 0.244 1 G C 0.000 174.867 174.900 -0.054 0.000 0.946 1 G CA 0.000 45.107 45.100 0.012 0.000 0.502 2 S N -0.673 114.912 115.700 -0.190 0.000 2.610 2 S HA 0.795 5.177 4.470 -0.147 0.000 0.273 2 S C -0.404 173.919 174.600 -0.461 0.000 1.274 2 S CA -0.433 57.662 58.200 -0.176 0.000 1.023 2 S CB 1.207 64.356 63.200 -0.085 0.000 0.962 2 S HN 0.736 nan 8.310 nan 0.000 0.523 3 H N 0.023 119.062 119.070 -0.052 0.000 2.946 3 H HA 0.679 5.145 4.556 -0.151 0.000 0.365 3 H C -0.634 174.664 175.328 -0.050 0.000 1.197 3 H CA -0.607 55.391 56.048 -0.084 0.000 1.131 3 H CB 1.975 31.607 29.762 -0.217 0.000 1.849 3 H HN 0.896 nan 8.280 nan 0.000 0.555 4 S N 0.809 116.589 115.700 0.133 0.000 2.595 4 S HA 0.653 5.034 4.470 -0.147 0.000 0.281 4 S C -0.680 174.004 174.600 0.140 0.000 1.117 4 S CA -0.942 57.328 58.200 0.117 0.000 0.873 4 S CB 2.799 66.057 63.200 0.097 0.000 1.108 4 S HN 0.602 nan 8.310 nan 0.000 0.477 5 M N 2.018 121.715 119.600 0.161 0.000 2.326 5 M HA 0.640 5.032 4.480 -0.147 0.000 0.306 5 M C -1.557 174.834 176.300 0.152 0.000 1.054 5 M CA -0.366 55.050 55.300 0.195 0.000 0.922 5 M CB 1.543 34.293 32.600 0.250 0.000 1.632 5 M HN 0.788 nan 8.290 nan 0.000 0.436 6 R N 3.331 123.859 120.500 0.046 0.000 2.651 6 R HA 0.472 4.724 4.340 -0.147 0.000 0.278 6 R C -2.152 173.894 176.300 -0.422 0.000 1.010 6 R CA -0.615 55.376 56.100 -0.182 0.000 0.896 6 R CB 2.090 32.221 30.300 -0.281 0.000 1.211 6 R HN 0.714 nan 8.270 nan 0.000 0.456 7 Y N 1.103 121.074 120.300 -0.548 0.000 2.446 7 Y HA 0.543 5.009 4.550 -0.139 0.000 0.345 7 Y C -0.455 174.872 175.900 -0.955 0.000 0.984 7 Y CA -0.584 57.126 58.100 -0.650 0.000 1.058 7 Y CB 1.806 39.803 38.460 -0.771 0.000 1.220 7 Y HN 0.392 nan 8.280 nan 0.000 0.455 8 F N 3.240 122.882 119.950 -0.513 0.000 2.529 8 F HA 0.627 5.149 4.527 -0.008 0.000 0.320 8 F C -1.230 174.244 175.800 -0.543 0.000 1.118 8 F CA -1.014 56.777 58.000 -0.348 0.000 0.915 8 F CB 1.404 40.307 39.000 -0.162 0.000 1.161 8 F HN 0.197 nan 8.300 nan 0.000 0.445 9 F N 0.611 120.633 119.950 0.120 0.000 2.547 9 F HA 0.581 5.029 4.527 -0.131 0.000 0.316 9 F C -0.273 175.512 175.800 -0.024 0.000 1.121 9 F CA -0.855 57.153 58.000 0.014 0.000 0.911 9 F CB 2.444 41.548 39.000 0.173 0.000 1.179 9 F HN 0.214 nan 8.300 nan 0.000 0.443 10 T N 1.341 115.925 114.554 0.050 0.000 2.812 10 T HA 0.454 4.716 4.350 -0.147 0.000 0.282 10 T C -0.786 173.976 174.700 0.104 0.000 0.990 10 T CA -0.762 61.371 62.100 0.055 0.000 0.960 10 T CB 1.592 70.471 68.868 0.020 0.000 0.948 10 T HN 0.491 nan 8.240 nan 0.000 0.438 11 S N 2.589 118.399 115.700 0.184 0.000 2.552 11 S HA 0.651 5.033 4.470 -0.147 0.000 0.314 11 S C -0.784 173.928 174.600 0.186 0.000 1.099 11 S CA -0.547 57.826 58.200 0.290 0.000 1.070 11 S CB 0.527 63.957 63.200 0.383 0.000 0.998 11 S HN 0.491 nan 8.310 nan 0.000 0.474 12 V N 5.218 125.233 119.914 0.167 0.000 2.407 12 V HA 0.461 4.492 4.120 -0.147 0.000 0.291 12 V C 0.252 176.415 176.094 0.114 0.000 1.018 12 V CA -0.867 61.503 62.300 0.117 0.000 0.842 12 V CB 1.585 33.450 31.823 0.070 0.000 0.996 12 V HN 0.987 nan 8.190 nan 0.000 0.426 13 S N 5.236 121.006 115.700 0.116 0.000 2.576 13 S HA 0.484 4.866 4.470 -0.147 0.000 0.276 13 S C 0.096 174.731 174.600 0.059 0.000 1.339 13 S CA -0.585 57.675 58.200 0.101 0.000 1.039 13 S CB 0.713 63.991 63.200 0.130 0.000 0.902 13 S HN 0.710 nan 8.310 nan 0.000 0.516 14 R N 1.374 121.906 120.500 0.053 0.000 2.653 14 R HA 0.281 4.533 4.340 -0.147 0.000 0.269 14 R C -3.023 173.294 176.300 0.029 0.000 1.603 14 R CA -1.589 54.530 56.100 0.031 0.000 1.671 14 R CB 0.864 31.184 30.300 0.034 0.000 1.300 14 R HN 0.480 nan 8.270 nan 0.000 0.668 15 P HA -0.014 nan 4.420 nan 0.000 0.263 15 P C 0.873 178.185 177.300 0.020 0.000 1.195 15 P CA 1.014 64.132 63.100 0.030 0.000 0.762 15 P CB 0.757 32.476 31.700 0.031 0.000 0.799 16 G N 3.377 112.189 108.800 0.020 0.000 2.189 16 G HA2 -0.328 3.544 3.960 -0.147 0.000 0.267 16 G HA3 -0.328 3.544 3.960 -0.147 0.000 0.267 16 G C 0.708 175.616 174.900 0.013 0.000 0.975 16 G CA -0.101 45.008 45.100 0.015 0.000 0.644 16 G HN 0.588 nan 8.290 nan 0.000 0.537 17 R N -0.143 120.366 120.500 0.016 0.000 2.662 17 R HA 0.475 4.726 4.340 -0.147 0.000 0.396 17 R C 1.349 177.661 176.300 0.020 0.000 1.096 17 R CA 0.420 56.528 56.100 0.015 0.000 1.081 17 R CB 0.508 30.815 30.300 0.012 0.000 1.382 17 R HN 1.354 nan 8.270 nan 0.000 0.580 18 G N 1.367 110.180 108.800 0.022 0.000 2.542 18 G HA2 -0.253 3.618 3.960 -0.147 0.000 0.235 18 G HA3 -0.253 3.618 3.960 -0.147 0.000 0.235 18 G C -0.586 174.336 174.900 0.036 0.000 1.286 18 G CA -0.780 44.336 45.100 0.026 0.000 0.904 18 G HN 0.216 nan 8.290 nan 0.000 0.577 19 E N 1.610 121.835 120.200 0.041 0.000 2.508 19 E HA 0.209 4.471 4.350 -0.147 0.000 0.266 19 E C -1.841 174.802 176.600 0.073 0.000 1.010 19 E CA -0.458 55.975 56.400 0.056 0.000 0.955 19 E CB -0.240 29.496 29.700 0.061 0.000 0.946 19 E HN 0.298 nan 8.360 nan 0.000 0.454 20 P HA 0.030 nan 4.420 nan 0.000 0.268 20 P C -0.097 177.296 177.300 0.155 0.000 1.208 20 P CA -0.011 63.162 63.100 0.122 0.000 0.777 20 P CB 0.469 32.256 31.700 0.144 0.000 0.875 21 R N 2.396 122.987 120.500 0.153 0.000 2.390 21 R HA 0.498 4.750 4.340 -0.147 0.000 0.291 21 R C -1.446 175.025 176.300 0.285 0.000 1.070 21 R CA -0.050 56.147 56.100 0.162 0.000 1.014 21 R CB -0.339 30.017 30.300 0.094 0.000 1.007 21 R HN 0.394 nan 8.270 nan 0.000 0.466 22 F N 6.182 126.218 119.950 0.142 0.000 2.562 22 F HA 0.522 4.968 4.527 -0.134 0.000 0.319 22 F C -1.458 174.482 175.800 0.233 0.000 1.154 22 F CA -0.985 57.155 58.000 0.233 0.000 0.931 22 F CB 1.203 40.393 39.000 0.317 0.000 1.198 22 F HN 0.304 nan 8.300 nan 0.000 0.444 23 I N 5.739 126.106 120.570 -0.337 0.000 2.418 23 I HA 0.615 4.696 4.170 -0.147 0.000 0.287 23 I C -0.526 175.349 176.117 -0.403 0.000 1.008 23 I CA -0.714 60.432 61.300 -0.257 0.000 1.104 23 I CB 1.233 39.158 38.000 -0.124 0.000 1.264 23 I HN 0.738 nan 8.210 nan 0.000 0.438 24 A N 6.804 129.503 122.820 -0.202 0.000 2.355 24 A HA 0.871 5.103 4.320 -0.147 0.000 0.317 24 A C -0.582 176.943 177.584 -0.098 0.000 1.094 24 A CA -0.532 51.404 52.037 -0.168 0.000 0.764 24 A CB 1.855 20.923 19.000 0.113 0.000 1.230 24 A HN 0.600 nan 8.150 nan 0.000 0.448 25 V N -0.354 119.473 119.914 -0.144 0.000 2.841 25 V HA 0.978 5.010 4.120 -0.147 0.000 0.310 25 V C 0.040 176.117 176.094 -0.029 0.000 1.090 25 V CA -0.115 62.142 62.300 -0.071 0.000 0.930 25 V CB 1.436 33.257 31.823 -0.003 0.000 1.014 25 V HN 1.463 nan 8.190 nan 0.000 0.425 26 G N 1.945 110.592 108.800 -0.255 0.000 2.495 26 G HA2 0.730 4.602 3.960 -0.147 0.000 0.318 26 G HA3 0.730 4.602 3.960 -0.147 0.000 0.318 26 G C -2.044 172.666 174.900 -0.315 0.000 1.257 26 G CA -0.715 44.086 45.100 -0.497 0.000 0.962 26 G HN 0.685 nan 8.290 nan 0.000 0.483 27 Y N 0.061 120.425 120.300 0.106 0.000 2.477 27 Y HA 0.508 5.011 4.550 -0.078 0.000 0.347 27 Y C -0.156 176.020 175.900 0.459 0.000 0.981 27 Y CA -0.773 57.564 58.100 0.395 0.000 1.033 27 Y CB 2.923 41.569 38.460 0.309 0.000 1.245 27 Y HN 0.370 nan 8.280 nan 0.000 0.455 28 V N 4.433 124.674 119.914 0.545 0.000 2.357 28 V HA 0.284 4.315 4.120 -0.147 0.000 0.284 28 V C -0.255 176.047 176.094 0.346 0.000 1.018 28 V CA -0.693 61.782 62.300 0.292 0.000 0.841 28 V CB 0.716 32.573 31.823 0.057 0.000 0.991 28 V HN 0.987 nan 8.190 nan 0.000 0.437 29 D N 3.439 124.009 120.400 0.283 0.000 3.771 29 D HA -0.241 4.311 4.640 -0.147 0.000 0.145 29 D C 0.536 177.017 176.300 0.303 0.000 0.892 29 D CA 1.751 55.897 54.000 0.243 0.000 1.080 29 D CB -0.347 40.613 40.800 0.266 0.000 0.498 29 D HN 0.686 nan 8.370 nan 0.000 0.499 30 D N 0.684 121.292 120.400 0.346 0.000 2.358 30 D HA 0.120 4.672 4.640 -0.147 0.000 0.224 30 D C -0.196 176.547 176.300 0.738 0.000 1.123 30 D CA 0.431 54.691 54.000 0.434 0.000 0.833 30 D CB 0.208 41.106 40.800 0.164 0.000 0.946 30 D HN 0.051 nan 8.370 nan 0.000 0.505 31 T N 1.176 116.139 114.554 0.682 0.000 2.770 31 T HA 0.141 4.402 4.350 -0.147 0.000 0.297 31 T C 0.075 174.966 174.700 0.319 0.000 0.997 31 T CA -0.477 61.930 62.100 0.512 0.000 0.949 31 T CB 2.188 71.323 68.868 0.444 0.000 0.941 31 T HN -0.026 nan 8.240 nan 0.000 0.457 32 Q N 2.631 122.387 119.800 -0.073 0.000 2.332 32 Q HA 0.247 4.498 4.340 -0.147 0.000 0.263 32 Q C -0.123 175.794 176.000 -0.139 0.000 0.979 32 Q CA -0.011 55.425 55.803 -0.611 0.000 0.885 32 Q CB 0.323 28.624 28.738 -0.729 0.000 1.218 32 Q HN 0.819 nan 8.270 nan 0.000 0.405 33 F N 2.164 121.925 119.950 -0.315 0.000 2.831 33 F HA 0.313 4.746 4.527 -0.156 0.000 0.334 33 F C -0.549 175.124 175.800 -0.211 0.000 1.071 33 F CA -0.431 57.361 58.000 -0.347 0.000 1.172 33 F CB 0.203 38.867 39.000 -0.560 0.000 1.054 33 F HN 0.186 nan 8.300 nan 0.000 0.572 34 V N 0.376 119.861 119.914 -0.715 0.000 3.188 34 V HA 0.909 4.940 4.120 -0.147 0.000 0.305 34 V C -0.981 174.972 176.094 -0.234 0.000 1.232 34 V CA -1.214 60.872 62.300 -0.356 0.000 1.043 34 V CB 2.033 33.678 31.823 -0.297 0.000 1.068 34 V HN 0.579 nan 8.190 nan 0.000 0.439 35 R N 1.315 121.782 120.500 -0.055 0.000 2.710 35 R HA 0.857 5.108 4.340 -0.147 0.000 0.270 35 R C -2.096 174.292 176.300 0.147 0.000 1.021 35 R CA -0.627 55.468 56.100 -0.010 0.000 0.889 35 R CB 1.865 32.124 30.300 -0.069 0.000 1.243 35 R HN 1.047 nan 8.270 nan 0.000 0.464 36 F N 1.305 121.248 119.950 -0.012 0.000 2.574 36 F HA 0.486 4.922 4.527 -0.151 0.000 0.313 36 F C -1.853 173.967 175.800 0.033 0.000 1.130 36 F CA -0.691 57.337 58.000 0.047 0.000 0.936 36 F CB 2.432 41.514 39.000 0.138 0.000 1.219 36 F HN 0.802 nan 8.300 nan 0.000 0.445 37 D N 2.586 122.581 120.400 -0.674 0.000 2.696 37 D HA 0.241 4.793 4.640 -0.147 0.000 0.251 37 D C 0.460 176.329 176.300 -0.718 0.000 1.188 37 D CA -0.041 53.665 54.000 -0.490 0.000 0.876 37 D CB 2.014 42.673 40.800 -0.235 0.000 1.334 37 D HN 0.456 nan 8.370 nan 0.000 0.540 38 S N 2.578 118.061 115.700 -0.362 0.000 2.419 38 S HA -0.182 4.199 4.470 -0.147 0.000 0.235 38 S C 1.123 175.664 174.600 -0.098 0.000 1.019 38 S CA 0.927 59.055 58.200 -0.119 0.000 0.982 38 S CB -0.054 63.284 63.200 0.229 0.000 0.789 38 S HN 0.466 nan 8.310 nan 0.000 0.490 39 D N 1.904 122.245 120.400 -0.099 0.000 2.347 39 D HA 0.422 4.974 4.640 -0.147 0.000 0.213 39 D C 0.866 177.113 176.300 -0.089 0.000 0.985 39 D CA 0.639 54.602 54.000 -0.062 0.000 0.879 39 D CB 0.035 40.812 40.800 -0.037 0.000 0.919 39 D HN 0.610 nan 8.370 nan 0.000 0.526 40 A N 0.029 122.758 122.820 -0.151 0.000 2.287 40 A HA 0.596 4.827 4.320 -0.147 0.000 0.273 40 A C 1.408 178.928 177.584 -0.107 0.000 1.091 40 A CA 0.268 52.224 52.037 -0.134 0.000 0.817 40 A CB 0.735 19.632 19.000 -0.172 0.000 1.069 40 A HN 0.105 nan 8.150 nan 0.000 0.492 41 A N 0.233 123.007 122.820 -0.077 0.000 1.930 41 A HA 0.022 4.254 4.320 -0.147 0.000 0.215 41 A C 2.360 179.921 177.584 -0.038 0.000 1.176 41 A CA 1.987 53.994 52.037 -0.049 0.000 0.632 41 A CB -1.079 17.898 19.000 -0.039 0.000 0.819 41 A HN 1.587 nan 8.150 nan 0.000 0.445 42 S N -1.425 114.247 115.700 -0.048 0.000 2.382 42 S HA -0.184 4.198 4.470 -0.147 0.000 0.228 42 S C 0.853 175.471 174.600 0.030 0.000 1.027 42 S CA 1.199 59.389 58.200 -0.018 0.000 0.991 42 S CB -0.347 62.835 63.200 -0.030 0.000 0.823 42 S HN 0.553 nan 8.310 nan 0.000 0.469 43 Q N 0.473 120.293 119.800 0.032 0.000 2.478 43 Q HA -0.125 4.127 4.340 -0.147 0.000 0.286 43 Q C -0.781 175.436 176.000 0.362 0.000 1.299 43 Q CA 0.902 56.822 55.803 0.194 0.000 0.826 43 Q CB -1.421 27.412 28.738 0.159 0.000 1.199 43 Q HN 0.700 nan 8.270 nan 0.000 0.451 44 R N -0.304 120.392 120.500 0.327 0.000 2.744 44 R HA 0.516 4.768 4.340 -0.147 0.000 0.279 44 R C 0.171 176.721 176.300 0.416 0.000 0.977 44 R CA -1.327 54.947 56.100 0.290 0.000 0.906 44 R CB 1.019 31.394 30.300 0.124 0.000 1.197 44 R HN 0.144 nan 8.270 nan 0.000 0.463 45 M N 1.844 121.659 119.600 0.359 0.000 2.251 45 M HA 0.010 4.401 4.480 -0.147 0.000 0.343 45 M C -0.470 176.001 176.300 0.285 0.000 1.245 45 M CA 1.383 56.904 55.300 0.369 0.000 1.061 45 M CB 0.243 33.026 32.600 0.305 0.000 1.723 45 M HN 0.388 nan 8.290 nan 0.000 0.449 46 E N 6.312 126.608 120.200 0.159 0.000 2.288 46 E HA 0.525 4.787 4.350 -0.147 0.000 0.268 46 E C -2.544 173.978 176.600 -0.132 0.000 0.885 46 E CA -2.091 54.221 56.400 -0.147 0.000 0.767 46 E CB 1.575 31.202 29.700 -0.121 0.000 1.220 46 E HN 0.465 nan 8.360 nan 0.000 0.427 47 P HA 0.173 nan 4.420 nan 0.000 0.274 47 P C -0.279 176.940 177.300 -0.136 0.000 1.231 47 P CA -0.324 62.712 63.100 -0.106 0.000 0.790 47 P CB 1.055 32.623 31.700 -0.219 0.000 0.951 48 R N -0.005 120.412 120.500 -0.140 0.000 2.538 48 R HA 0.495 4.747 4.340 -0.147 0.000 0.372 48 R C -0.047 176.148 176.300 -0.175 0.000 0.950 48 R CA -0.206 55.798 56.100 -0.159 0.000 1.168 48 R CB 0.758 30.955 30.300 -0.173 0.000 1.542 48 R HN 0.575 nan 8.270 nan 0.000 0.536 49 A N 1.361 124.024 122.820 -0.262 0.000 2.498 49 A HA 0.647 4.879 4.320 -0.147 0.000 0.298 49 A C -2.206 175.144 177.584 -0.390 0.000 1.075 49 A CA -1.148 50.682 52.037 -0.345 0.000 0.714 49 A CB 1.995 20.651 19.000 -0.573 0.000 1.299 49 A HN -0.176 nan 8.150 nan 0.000 0.407 50 P HA -0.045 nan 4.420 nan 0.000 0.224 50 P C 1.368 178.648 177.300 -0.033 0.000 1.157 50 P CA 0.892 63.939 63.100 -0.089 0.000 0.799 50 P CB -0.120 31.583 31.700 0.005 0.000 0.809 51 W N 0.142 121.457 121.300 0.026 0.000 2.374 51 W HA -0.076 4.489 4.660 -0.158 0.000 0.288 51 W C 1.398 177.941 176.519 0.041 0.000 1.218 51 W CA 0.073 57.429 57.345 0.019 0.000 1.245 51 W CB -1.720 27.730 29.460 -0.017 0.000 1.126 51 W HN -0.142 nan 8.180 nan 0.000 0.545 52 I N 1.860 122.226 120.570 -0.340 0.000 3.111 52 I HA -0.127 3.955 4.170 -0.147 0.000 0.272 52 I C 2.218 178.470 176.117 0.226 0.000 1.268 52 I CA 1.088 62.314 61.300 -0.123 0.000 1.467 52 I CB -0.365 37.428 38.000 -0.344 0.000 1.087 52 I HN -0.071 nan 8.210 nan 0.000 0.467 53 E N -0.083 120.199 120.200 0.137 0.000 2.265 53 E HA -0.216 4.045 4.350 -0.147 0.000 0.196 53 E C 1.628 178.363 176.600 0.225 0.000 0.996 53 E CA 0.598 57.102 56.400 0.173 0.000 0.832 53 E CB -0.069 29.645 29.700 0.024 0.000 0.756 53 E HN 0.549 nan 8.360 nan 0.000 0.491 54 Q N 0.549 120.463 119.800 0.189 0.000 2.369 54 Q HA -0.109 4.143 4.340 -0.147 0.000 0.206 54 Q C 1.686 177.802 176.000 0.192 0.000 0.963 54 Q CA 0.631 56.536 55.803 0.170 0.000 0.894 54 Q CB 0.058 28.880 28.738 0.140 0.000 0.965 54 Q HN 0.346 nan 8.270 nan 0.000 0.475 55 E N 0.490 120.819 120.200 0.215 0.000 2.085 55 E HA -0.058 4.204 4.350 -0.147 0.000 0.194 55 E C 0.772 177.496 176.600 0.207 0.000 0.994 55 E CA 1.166 57.620 56.400 0.091 0.000 0.801 55 E CB -0.010 29.472 29.700 -0.364 0.000 0.743 55 E HN 0.384 nan 8.360 nan 0.000 0.453 56 G N 0.264 109.301 108.800 0.395 0.000 2.629 56 G HA2 -0.142 3.730 3.960 -0.147 0.000 0.686 56 G HA3 -0.142 3.730 3.960 -0.147 0.000 0.686 56 G C -2.147 173.009 174.900 0.425 0.000 1.232 56 G CA -0.278 45.030 45.100 0.347 0.000 0.803 56 G HN -0.112 nan 8.290 nan 0.000 0.638 57 P HA -0.132 nan 4.420 nan 0.000 0.215 57 P C 1.436 178.880 177.300 0.240 0.000 1.153 57 P CA 1.649 64.927 63.100 0.296 0.000 0.853 57 P CB 0.091 31.903 31.700 0.186 0.000 0.788 58 E N -0.339 119.975 120.200 0.189 0.000 2.048 58 E HA -0.242 4.020 4.350 -0.147 0.000 0.202 58 E C 2.112 178.787 176.600 0.126 0.000 1.021 58 E CA 1.468 57.955 56.400 0.145 0.000 0.825 58 E CB -1.023 28.764 29.700 0.145 0.000 0.756 58 E HN 0.183 nan 8.360 nan 0.000 0.454 59 Y N -0.208 120.094 120.300 0.004 0.000 2.040 59 Y HA -0.286 4.174 4.550 -0.150 0.000 0.275 59 Y C 2.273 178.022 175.900 -0.251 0.000 1.171 59 Y CA 2.712 60.716 58.100 -0.161 0.000 1.123 59 Y CB -0.961 37.335 38.460 -0.274 0.000 0.963 59 Y HN 0.125 nan 8.280 nan 0.000 0.493 60 W N 0.659 122.044 121.300 0.141 0.000 2.358 60 W HA -0.184 4.384 4.660 -0.153 0.000 0.303 60 W C 2.187 178.671 176.519 -0.060 0.000 1.208 60 W CA 1.145 58.501 57.345 0.018 0.000 1.274 60 W CB -0.394 29.135 29.460 0.115 0.000 1.138 60 W HN 0.099 nan 8.180 nan 0.000 0.515 61 D N -0.794 119.701 120.400 0.159 0.000 2.144 61 D HA -0.107 4.445 4.640 -0.147 0.000 0.200 61 D C 2.379 178.653 176.300 -0.045 0.000 0.978 61 D CA 1.748 55.787 54.000 0.066 0.000 0.833 61 D CB -1.079 39.760 40.800 0.065 0.000 0.961 61 D HN 0.224 nan 8.370 nan 0.000 0.470 62 G N 0.662 109.392 108.800 -0.116 0.000 2.403 62 G HA2 -0.181 3.691 3.960 -0.147 0.000 0.216 62 G HA3 -0.181 3.691 3.960 -0.147 0.000 0.216 62 G C 1.516 176.254 174.900 -0.270 0.000 1.154 62 G CA 0.258 45.253 45.100 -0.174 0.000 0.784 62 G HN 0.099 nan 8.290 nan 0.000 0.538 63 E N 0.749 120.713 120.200 -0.392 0.000 2.106 63 E HA -0.065 4.197 4.350 -0.147 0.000 0.192 63 E C 2.730 179.181 176.600 -0.249 0.000 0.984 63 E CA 1.111 57.270 56.400 -0.402 0.000 0.806 63 E CB -0.774 28.582 29.700 -0.573 0.000 0.750 63 E HN 0.303 nan 8.360 nan 0.000 0.458 64 T N 1.191 115.664 114.554 -0.134 0.000 2.708 64 T HA -0.148 4.113 4.350 -0.147 0.000 0.266 64 T C 1.967 176.548 174.700 -0.200 0.000 1.037 64 T CA 1.302 63.338 62.100 -0.107 0.000 1.146 64 T CB -0.088 68.793 68.868 0.022 0.000 0.865 64 T HN 0.122 nan 8.240 nan 0.000 0.435 65 R N 0.920 121.318 120.500 -0.169 0.000 2.091 65 R HA -0.071 4.181 4.340 -0.147 0.000 0.238 65 R C 2.395 178.537 176.300 -0.264 0.000 1.136 65 R CA 1.444 57.438 56.100 -0.176 0.000 0.959 65 R CB -0.038 30.182 30.300 -0.133 0.000 0.856 65 R HN 0.328 nan 8.270 nan 0.000 0.437 66 K N -0.522 119.681 120.400 -0.328 0.000 2.103 66 K HA -0.069 4.163 4.320 -0.147 0.000 0.204 66 K C 1.942 178.083 176.600 -0.766 0.000 1.052 66 K CA 1.017 57.015 56.287 -0.481 0.000 0.945 66 K CB -0.056 32.170 32.500 -0.456 0.000 0.722 66 K HN 0.054 nan 8.250 nan 0.000 0.443 67 V N 1.557 121.108 119.914 -0.604 0.000 2.591 67 V HA -0.193 3.838 4.120 -0.147 0.000 0.249 67 V C 1.723 177.438 176.094 -0.633 0.000 1.053 67 V CA 1.637 63.589 62.300 -0.580 0.000 1.068 67 V CB -0.122 31.451 31.823 -0.415 0.000 0.689 67 V HN 0.224 nan 8.190 nan 0.000 0.462 68 K N 0.097 120.144 120.400 -0.589 0.000 2.057 68 K HA -0.090 4.142 4.320 -0.147 0.000 0.207 68 K C 2.266 178.675 176.600 -0.318 0.000 1.049 68 K CA 1.468 57.506 56.287 -0.415 0.000 0.931 68 K CB -0.446 31.908 32.500 -0.243 0.000 0.714 68 K HN 0.532 nan 8.250 nan 0.000 0.440 69 A N 1.270 123.917 122.820 -0.288 0.000 1.883 69 A HA -0.224 4.008 4.320 -0.147 0.000 0.217 69 A C 1.782 179.249 177.584 -0.195 0.000 1.186 69 A CA 1.756 53.676 52.037 -0.196 0.000 0.624 69 A CB -0.801 18.115 19.000 -0.140 0.000 0.822 69 A HN 0.266 nan 8.150 nan 0.000 0.444 70 H N -0.436 118.362 119.070 -0.453 0.000 2.319 70 H HA -0.088 4.379 4.556 -0.150 0.000 0.299 70 H C 2.608 177.357 175.328 -0.965 0.000 1.092 70 H CA 1.323 56.975 56.048 -0.660 0.000 1.302 70 H CB -0.872 28.576 29.762 -0.522 0.000 1.373 70 H HN 0.485 nan 8.280 nan 0.000 0.497 71 S N -0.080 115.009 115.700 -1.019 0.000 2.365 71 S HA -0.207 4.175 4.470 -0.147 0.000 0.225 71 S C 2.053 176.376 174.600 -0.462 0.000 1.039 71 S CA 1.388 58.898 58.200 -1.150 0.000 1.033 71 S CB 0.009 62.856 63.200 -0.589 0.000 0.887 71 S HN 0.386 nan 8.310 nan 0.000 0.447 72 Q N 0.253 119.871 119.800 -0.304 0.000 2.119 72 Q HA -0.037 4.215 4.340 -0.147 0.000 0.201 72 Q C 2.392 178.303 176.000 -0.149 0.000 0.972 72 Q CA 1.612 57.314 55.803 -0.167 0.000 0.847 72 Q CB -1.379 27.282 28.738 -0.127 0.000 0.903 72 Q HN 0.555 nan 8.270 nan 0.000 0.433 73 T N 0.300 114.723 114.554 -0.218 0.000 2.708 73 T HA -0.142 4.119 4.350 -0.147 0.000 0.266 73 T C 1.559 176.226 174.700 -0.056 0.000 1.037 73 T CA 1.475 63.472 62.100 -0.172 0.000 1.146 73 T CB -0.317 68.383 68.868 -0.281 0.000 0.865 73 T HN 0.512 nan 8.240 nan 0.000 0.435 74 H N -0.108 118.907 119.070 -0.092 0.000 2.495 74 H HA 0.126 4.593 4.556 -0.148 0.000 0.287 74 H C 2.612 177.944 175.328 0.008 0.000 1.033 74 H CA 0.507 56.555 56.048 0.000 0.000 1.307 74 H CB 0.168 29.984 29.762 0.089 0.000 1.401 74 H HN 0.128 nan 8.280 nan 0.000 0.555 75 R N 0.629 121.177 120.500 0.079 0.000 2.081 75 R HA -0.119 4.133 4.340 -0.147 0.000 0.235 75 R C 1.985 178.296 176.300 0.018 0.000 1.131 75 R CA 1.192 57.320 56.100 0.048 0.000 0.960 75 R CB -0.113 30.196 30.300 0.014 0.000 0.856 75 R HN 0.102 nan 8.270 nan 0.000 0.436 76 V N 1.204 121.114 119.914 -0.006 0.000 2.358 76 V HA -0.222 3.810 4.120 -0.147 0.000 0.246 76 V C 1.638 177.692 176.094 -0.066 0.000 1.047 76 V CA 1.978 64.256 62.300 -0.037 0.000 1.035 76 V CB -0.522 31.275 31.823 -0.044 0.000 0.658 76 V HN 0.346 nan 8.190 nan 0.000 0.452 77 D N 0.384 120.764 120.400 -0.034 0.000 2.116 77 D HA -0.183 4.369 4.640 -0.147 0.000 0.193 77 D C 2.136 178.347 176.300 -0.149 0.000 0.998 77 D CA 1.374 55.323 54.000 -0.086 0.000 0.836 77 D CB -0.382 40.440 40.800 0.037 0.000 0.951 77 D HN 0.333 nan 8.370 nan 0.000 0.449 78 L N 0.391 121.587 121.223 -0.045 0.000 2.042 78 L HA -0.142 4.110 4.340 -0.147 0.000 0.210 78 L C 2.570 179.395 176.870 -0.076 0.000 1.076 78 L CA 1.626 56.453 54.840 -0.021 0.000 0.749 78 L CB -0.666 41.440 42.059 0.078 0.000 0.893 78 L HN 0.115 nan 8.230 nan 0.000 0.432 79 G N -1.390 107.362 108.800 -0.079 0.000 2.408 79 G HA2 -0.205 3.667 3.960 -0.147 0.000 0.217 79 G HA3 -0.205 3.667 3.960 -0.147 0.000 0.217 79 G C 1.558 176.339 174.900 -0.198 0.000 1.150 79 G CA 1.132 46.173 45.100 -0.099 0.000 0.776 79 G HN 0.295 nan 8.290 nan 0.000 0.542 80 T N 1.594 115.972 114.554 -0.292 0.000 2.674 80 T HA -0.071 4.191 4.350 -0.147 0.000 0.265 80 T C 2.422 176.648 174.700 -0.790 0.000 1.039 80 T CA 1.053 62.832 62.100 -0.535 0.000 1.150 80 T CB -0.264 68.266 68.868 -0.562 0.000 0.864 80 T HN 0.156 nan 8.240 nan 0.000 0.427 81 L N 0.273 121.102 121.223 -0.656 0.000 2.131 81 L HA -0.043 4.209 4.340 -0.147 0.000 0.210 81 L C 2.894 179.635 176.870 -0.216 0.000 1.092 81 L CA 1.156 55.650 54.840 -0.575 0.000 0.759 81 L CB -0.485 40.987 42.059 -0.978 0.000 0.903 81 L HN 0.137 nan 8.230 nan 0.000 0.435 82 R N 0.160 120.548 120.500 -0.187 0.000 2.081 82 R HA -0.145 4.106 4.340 -0.147 0.000 0.235 82 R C 2.314 178.601 176.300 -0.022 0.000 1.131 82 R CA 1.461 57.521 56.100 -0.067 0.000 0.960 82 R CB -0.514 29.753 30.300 -0.055 0.000 0.856 82 R HN 0.439 nan 8.270 nan 0.000 0.436 83 G N -0.123 108.623 108.800 -0.090 0.000 2.459 83 G HA2 -0.271 3.601 3.960 -0.147 0.000 0.217 83 G HA3 -0.271 3.601 3.960 -0.147 0.000 0.217 83 G C 1.006 175.933 174.900 0.045 0.000 1.183 83 G CA 0.683 45.757 45.100 -0.043 0.000 0.776 83 G HN 0.281 nan 8.290 nan 0.000 0.552 84 Y N -0.182 120.037 120.300 -0.135 0.000 2.207 84 Y HA -0.056 4.405 4.550 -0.148 0.000 0.287 84 Y C 2.071 177.782 175.900 -0.315 0.000 1.156 84 Y CA 0.225 58.162 58.100 -0.271 0.000 1.182 84 Y CB -0.801 37.408 38.460 -0.419 0.000 0.979 84 Y HN 0.343 nan 8.280 nan 0.000 0.521 85 Y N -0.602 119.767 120.300 0.115 0.000 2.485 85 Y HA 0.167 4.630 4.550 -0.146 0.000 0.260 85 Y C 0.787 176.721 175.900 0.057 0.000 1.173 85 Y CA -0.429 57.727 58.100 0.093 0.000 1.252 85 Y CB -0.277 38.262 38.460 0.133 0.000 1.123 85 Y HN 0.022 nan 8.280 nan 0.000 0.524 86 N N 1.767 120.559 118.700 0.152 0.000 2.714 86 N HA -0.235 4.417 4.740 -0.147 0.000 0.253 86 N C -0.845 174.725 175.510 0.099 0.000 1.024 86 N CA 0.567 53.676 53.050 0.098 0.000 0.726 86 N CB -0.863 37.669 38.487 0.076 0.000 0.908 86 N HN 0.507 nan 8.380 nan 0.000 0.542 87 Q N -0.318 119.538 119.800 0.093 0.000 2.226 87 Q HA 0.521 4.773 4.340 -0.147 0.000 0.256 87 Q C 0.381 176.433 176.000 0.087 0.000 0.962 87 Q CA -0.580 55.277 55.803 0.089 0.000 0.887 87 Q CB 1.181 29.935 28.738 0.026 0.000 1.282 87 Q HN 0.514 nan 8.270 nan 0.000 0.449 88 S N 0.160 115.925 115.700 0.108 0.000 2.614 88 S HA 0.091 4.472 4.470 -0.147 0.000 0.265 88 S C 0.544 175.207 174.600 0.105 0.000 1.303 88 S CA -0.500 57.753 58.200 0.089 0.000 1.000 88 S CB 0.807 64.051 63.200 0.073 0.000 0.935 88 S HN 0.666 nan 8.310 nan 0.000 0.551 89 E N 0.720 120.965 120.200 0.074 0.000 2.347 89 E HA -0.042 4.220 4.350 -0.147 0.000 0.196 89 E C 2.159 178.803 176.600 0.073 0.000 1.008 89 E CA 0.761 57.205 56.400 0.073 0.000 0.852 89 E CB -0.370 29.358 29.700 0.047 0.000 0.783 89 E HN 0.790 nan 8.360 nan 0.000 0.505 90 A N 1.837 124.695 122.820 0.063 0.000 1.902 90 A HA -0.040 4.192 4.320 -0.147 0.000 0.217 90 A C 1.607 179.206 177.584 0.026 0.000 1.181 90 A CA 1.298 53.359 52.037 0.040 0.000 0.623 90 A CB -0.678 18.340 19.000 0.030 0.000 0.818 90 A HN 0.246 nan 8.150 nan 0.000 0.443 91 G N -0.687 108.138 108.800 0.043 0.000 2.444 91 G HA2 0.419 4.290 3.960 -0.147 0.000 0.268 91 G HA3 0.419 4.290 3.960 -0.147 0.000 0.268 91 G C -0.053 174.749 174.900 -0.164 0.000 1.203 91 G CA 0.427 45.477 45.100 -0.083 0.000 0.835 91 G HN 0.307 nan 8.290 nan 0.000 0.543 92 S N 0.616 116.154 115.700 -0.270 0.000 2.545 92 S HA 0.446 4.828 4.470 -0.147 0.000 0.275 92 S C -0.295 173.993 174.600 -0.520 0.000 1.299 92 S CA -0.648 57.415 58.200 -0.228 0.000 1.048 92 S CB 0.123 63.242 63.200 -0.134 0.000 0.938 92 S HN 0.590 nan 8.310 nan 0.000 0.496 93 H N 1.724 120.798 119.070 0.006 0.000 2.894 93 H HA 0.463 4.930 4.556 -0.148 0.000 0.368 93 H C -0.776 174.560 175.328 0.014 0.000 1.181 93 H CA -0.644 55.385 56.048 -0.032 0.000 1.146 93 H CB 1.880 31.665 29.762 0.039 0.000 1.839 93 H HN 0.510 nan 8.280 nan 0.000 0.557 94 T N 1.796 116.406 114.554 0.092 0.000 2.841 94 T HA 0.348 4.610 4.350 -0.147 0.000 0.285 94 T C -0.277 174.532 174.700 0.182 0.000 0.991 94 T CA -0.612 61.544 62.100 0.093 0.000 0.966 94 T CB 1.523 70.401 68.868 0.016 0.000 0.962 94 T HN 0.173 nan 8.240 nan 0.000 0.438 95 V N 3.933 123.957 119.914 0.183 0.000 2.459 95 V HA 0.489 4.521 4.120 -0.147 0.000 0.295 95 V C -0.243 175.900 176.094 0.082 0.000 1.029 95 V CA -0.742 61.655 62.300 0.162 0.000 0.874 95 V CB 1.709 33.569 31.823 0.061 0.000 0.985 95 V HN 0.818 nan 8.190 nan 0.000 0.438 96 Q N 3.300 123.161 119.800 0.101 0.000 2.387 96 Q HA 0.714 4.966 4.340 -0.147 0.000 0.273 96 Q C -0.701 175.277 176.000 -0.035 0.000 1.089 96 Q CA -0.784 55.058 55.803 0.065 0.000 0.824 96 Q CB 3.120 31.918 28.738 0.101 0.000 1.367 96 Q HN 0.667 nan 8.270 nan 0.000 0.443 97 R N 2.153 122.623 120.500 -0.050 0.000 2.651 97 R HA 0.587 4.839 4.340 -0.147 0.000 0.278 97 R C -1.782 174.544 176.300 0.044 0.000 1.010 97 R CA -0.540 55.385 56.100 -0.292 0.000 0.896 97 R CB 1.701 31.645 30.300 -0.594 0.000 1.211 97 R HN 0.627 nan 8.270 nan 0.000 0.456 98 M N 4.850 124.427 119.600 -0.038 0.000 2.446 98 M HA 0.390 4.782 4.480 -0.147 0.000 0.294 98 M C -2.051 174.287 176.300 0.064 0.000 1.158 98 M CA -0.636 54.606 55.300 -0.096 0.000 0.899 98 M CB 2.060 34.559 32.600 -0.168 0.000 1.687 98 M HN 0.752 nan 8.290 nan 0.000 0.455 99 Y N 1.100 121.447 120.300 0.078 0.000 2.625 99 Y HA 0.939 5.408 4.550 -0.135 0.000 0.338 99 Y C -0.529 175.530 175.900 0.265 0.000 1.123 99 Y CA -0.434 57.821 58.100 0.258 0.000 1.046 99 Y CB 1.153 39.884 38.460 0.452 0.000 1.299 99 Y HN 0.938 nan 8.280 nan 0.000 0.464 100 G N -0.717 108.472 108.800 0.648 0.000 2.327 100 G HA2 0.465 4.337 3.960 -0.147 0.000 0.291 100 G HA3 0.465 4.337 3.960 -0.147 0.000 0.291 100 G C -1.658 173.575 174.900 0.555 0.000 1.290 100 G CA -0.439 44.997 45.100 0.560 0.000 0.857 100 G HN 1.598 nan 8.290 nan 0.000 0.520 101 c N -0.938 117.911 118.600 0.417 0.000 2.889 101 c HA 0.922 5.404 4.570 -0.147 0.000 0.307 101 c C -1.325 172.915 174.090 0.250 0.000 1.251 101 c CA -1.211 55.339 56.329 0.368 0.000 1.593 101 c CB 1.791 44.506 42.510 0.343 0.000 2.104 101 c HN 0.711 nan 8.230 nan 0.000 0.476 102 D N 1.147 121.625 120.400 0.131 0.000 2.498 102 D HA 0.633 5.185 4.640 -0.147 0.000 0.247 102 D C -0.224 176.036 176.300 -0.068 0.000 1.070 102 D CA -0.067 53.961 54.000 0.047 0.000 0.842 102 D CB 2.176 42.998 40.800 0.036 0.000 1.361 102 D HN 0.854 nan 8.370 nan 0.000 0.484 103 V N -0.971 118.933 119.914 -0.017 0.000 2.769 103 V HA 0.967 4.999 4.120 -0.147 0.000 0.312 103 V C 0.671 176.778 176.094 0.022 0.000 1.058 103 V CA -0.714 61.582 62.300 -0.007 0.000 0.952 103 V CB 1.534 33.377 31.823 0.032 0.000 1.019 103 V HN 0.479 nan 8.190 nan 0.000 0.445 104 G N 1.195 110.025 108.800 0.049 0.000 2.525 104 G HA2 0.393 4.265 3.960 -0.147 0.000 0.287 104 G HA3 0.393 4.265 3.960 -0.147 0.000 0.287 104 G C 1.011 176.013 174.900 0.171 0.000 1.350 104 G CA 0.068 45.203 45.100 0.058 0.000 1.039 104 G HN 1.524 nan 8.290 nan 0.000 0.513 105 S N -0.734 115.044 115.700 0.129 0.000 2.474 105 S HA -0.131 4.251 4.470 -0.147 0.000 0.235 105 S C 1.460 176.160 174.600 0.167 0.000 0.997 105 S CA 1.590 59.895 58.200 0.174 0.000 0.949 105 S CB -0.191 63.049 63.200 0.068 0.000 0.766 105 S HN 0.640 nan 8.310 nan 0.000 0.517 106 D N -0.664 119.816 120.400 0.134 0.000 2.363 106 D HA -0.113 4.439 4.640 -0.147 0.000 0.226 106 D C 0.016 176.443 176.300 0.212 0.000 1.020 106 D CA -0.082 53.971 54.000 0.089 0.000 0.892 106 D CB -0.907 39.926 40.800 0.056 0.000 0.900 106 D HN 0.462 nan 8.370 nan 0.000 0.531 107 W N 0.654 121.977 121.300 0.037 0.000 3.520 107 W HA -0.250 4.325 4.660 -0.141 0.000 0.305 107 W C -0.222 176.322 176.519 0.042 0.000 1.150 107 W CA -0.425 56.949 57.345 0.048 0.000 0.656 107 W CB -2.607 26.874 29.460 0.035 0.000 2.198 107 W HN 0.108 nan 8.180 nan 0.000 1.417 108 R N 0.146 120.778 120.500 0.220 0.000 2.486 108 R HA 0.441 4.693 4.340 -0.147 0.000 0.286 108 R C 0.374 176.760 176.300 0.143 0.000 0.999 108 R CA -1.211 54.989 56.100 0.167 0.000 0.993 108 R CB 0.557 30.934 30.300 0.128 0.000 1.084 108 R HN -0.118 nan 8.270 nan 0.000 0.487 109 F N 2.511 122.487 119.950 0.044 0.000 2.579 109 F HA -0.183 4.256 4.527 -0.147 0.000 0.397 109 F C 0.633 176.448 175.800 0.026 0.000 1.027 109 F CA 0.445 58.461 58.000 0.027 0.000 1.217 109 F CB 0.455 39.460 39.000 0.008 0.000 0.986 109 F HN 0.449 nan 8.300 nan 0.000 0.551 110 L N 5.456 126.112 121.223 -0.945 0.000 2.586 110 L HA 0.448 4.699 4.340 -0.147 0.000 0.204 110 L C 0.016 176.291 176.870 -0.991 0.000 1.053 110 L CA 0.592 55.015 54.840 -0.694 0.000 0.856 110 L CB -0.048 41.825 42.059 -0.310 0.000 1.192 110 L HN 0.705 nan 8.230 nan 0.000 0.484 111 R N -1.246 118.571 120.500 -1.137 0.000 2.680 111 R HA 0.585 4.836 4.340 -0.147 0.000 0.269 111 R C -1.351 174.744 176.300 -0.341 0.000 1.026 111 R CA -0.237 55.478 56.100 -0.642 0.000 0.889 111 R CB 1.680 31.756 30.300 -0.373 0.000 1.241 111 R HN 0.223 nan 8.270 nan 0.000 0.463 112 G N 1.515 110.269 108.800 -0.077 0.000 2.619 112 G HA2 0.678 4.549 3.960 -0.147 0.000 0.296 112 G HA3 0.678 4.549 3.960 -0.147 0.000 0.296 112 G C -2.002 172.822 174.900 -0.127 0.000 1.334 112 G CA -0.331 44.867 45.100 0.163 0.000 0.934 112 G HN 0.361 nan 8.290 nan 0.000 0.476 113 Y N -0.353 120.117 120.300 0.282 0.000 2.562 113 Y HA 0.654 5.127 4.550 -0.129 0.000 0.345 113 Y C -0.367 175.776 175.900 0.406 0.000 1.045 113 Y CA -1.011 57.252 58.100 0.272 0.000 1.028 113 Y CB 2.768 41.355 38.460 0.212 0.000 1.297 113 Y HN 0.682 nan 8.280 nan 0.000 0.463 114 H N 2.713 122.060 119.070 0.462 0.000 3.267 114 H HA 0.277 4.746 4.556 -0.144 0.000 0.319 114 H C -1.932 173.728 175.328 0.553 0.000 1.191 114 H CA -0.460 55.878 56.048 0.482 0.000 1.562 114 H CB 1.337 31.336 29.762 0.395 0.000 2.076 114 H HN 0.945 nan 8.280 nan 0.000 0.429 115 Q N 3.754 123.687 119.800 0.222 0.000 2.511 115 Q HA 0.456 4.708 4.340 -0.147 0.000 0.289 115 Q C -1.862 174.292 176.000 0.257 0.000 1.021 115 Q CA -1.121 54.906 55.803 0.373 0.000 0.785 115 Q CB 2.807 31.753 28.738 0.347 0.000 1.472 115 Q HN 0.350 nan 8.270 nan 0.000 0.411 116 Y N -0.712 119.747 120.300 0.264 0.000 2.553 116 Y HA 0.774 5.240 4.550 -0.140 0.000 0.347 116 Y C -0.821 175.239 175.900 0.268 0.000 1.019 116 Y CA -0.572 57.674 58.100 0.243 0.000 1.032 116 Y CB 2.892 41.521 38.460 0.282 0.000 1.284 116 Y HN 0.915 nan 8.280 nan 0.000 0.466 117 A N 1.654 124.700 122.820 0.377 0.000 2.401 117 A HA 0.692 4.924 4.320 -0.147 0.000 0.310 117 A C -2.432 175.338 177.584 0.311 0.000 1.075 117 A CA -0.654 51.578 52.037 0.324 0.000 0.746 117 A CB 1.080 20.205 19.000 0.209 0.000 1.277 117 A HN 0.602 nan 8.150 nan 0.000 0.425 118 Y N 1.505 121.878 120.300 0.121 0.000 2.328 118 Y HA 0.413 4.874 4.550 -0.148 0.000 0.336 118 Y C -0.197 175.712 175.900 0.016 0.000 0.960 118 Y CA -1.065 57.040 58.100 0.008 0.000 1.134 118 Y CB 0.881 39.292 38.460 -0.082 0.000 1.166 118 Y HN 0.892 nan 8.280 nan 0.000 0.464 119 D N 4.530 124.726 120.400 -0.340 0.000 2.708 119 D HA -0.188 4.364 4.640 -0.147 0.000 0.236 119 D C 1.188 177.411 176.300 -0.127 0.000 1.146 119 D CA 1.850 55.665 54.000 -0.308 0.000 0.662 119 D CB -1.172 39.330 40.800 -0.497 0.000 1.059 119 D HN 1.220 nan 8.370 nan 0.000 0.428 120 G N -0.337 108.442 108.800 -0.034 0.000 2.176 120 G HA2 -0.347 3.525 3.960 -0.147 0.000 0.253 120 G HA3 -0.347 3.525 3.960 -0.147 0.000 0.253 120 G C 0.220 175.142 174.900 0.038 0.000 0.979 120 G CA 0.849 45.951 45.100 0.004 0.000 0.641 120 G HN 0.739 nan 8.290 nan 0.000 0.530 121 K N 0.592 121.029 120.400 0.061 0.000 2.259 121 K HA 0.593 4.825 4.320 -0.147 0.000 0.252 121 K C -1.034 175.675 176.600 0.181 0.000 0.936 121 K CA -0.968 55.379 56.287 0.101 0.000 0.810 121 K CB 1.764 34.312 32.500 0.080 0.000 1.143 121 K HN -0.102 nan 8.250 nan 0.000 0.427 122 D N 2.049 122.552 120.400 0.172 0.000 2.752 122 D HA -0.137 4.415 4.640 -0.147 0.000 0.225 122 D C -0.177 176.285 176.300 0.269 0.000 1.104 122 D CA 0.731 54.859 54.000 0.212 0.000 0.832 122 D CB 0.152 41.047 40.800 0.159 0.000 1.161 122 D HN 0.625 nan 8.370 nan 0.000 0.505 123 Y N 3.011 123.424 120.300 0.189 0.000 2.808 123 Y HA 0.393 4.854 4.550 -0.148 0.000 0.244 123 Y C 0.185 176.154 175.900 0.115 0.000 1.033 123 Y CA -0.016 58.184 58.100 0.167 0.000 1.415 123 Y CB 0.621 39.199 38.460 0.198 0.000 1.420 123 Y HN 0.428 nan 8.280 nan 0.000 0.484 124 I N 0.808 121.531 120.570 0.255 0.000 2.802 124 I HA 0.678 4.759 4.170 -0.147 0.000 0.298 124 I C -1.824 174.568 176.117 0.459 0.000 1.176 124 I CA -1.077 60.336 61.300 0.187 0.000 1.025 124 I CB 2.120 40.078 38.000 -0.072 0.000 1.243 124 I HN 0.196 nan 8.210 nan 0.000 0.424 125 A N 6.231 129.359 122.820 0.513 0.000 2.455 125 A HA 0.625 4.857 4.320 -0.147 0.000 0.300 125 A C -1.635 176.300 177.584 0.584 0.000 1.040 125 A CA -0.518 51.847 52.037 0.547 0.000 0.697 125 A CB 1.584 20.793 19.000 0.348 0.000 1.265 125 A HN 0.613 nan 8.150 nan 0.000 0.407 126 L N 2.185 123.703 121.223 0.491 0.000 2.462 126 L HA 0.268 4.520 4.340 -0.147 0.000 0.272 126 L C 0.498 177.365 176.870 -0.006 0.000 1.166 126 L CA 0.606 55.398 54.840 -0.080 0.000 0.880 126 L CB 0.058 42.027 42.059 -0.150 0.000 1.142 126 L HN 0.698 nan 8.230 nan 0.000 0.473 127 K N 3.814 124.152 120.400 -0.103 0.000 2.120 127 K HA 0.080 4.311 4.320 -0.147 0.000 0.245 127 K C 0.859 177.416 176.600 -0.071 0.000 1.024 127 K CA -0.540 55.723 56.287 -0.040 0.000 0.906 127 K CB 0.593 33.070 32.500 -0.039 0.000 1.051 127 K HN 0.616 nan 8.250 nan 0.000 0.491 128 E N 1.496 121.666 120.200 -0.049 0.000 2.130 128 E HA -0.238 4.023 4.350 -0.147 0.000 0.196 128 E C 1.096 177.671 176.600 -0.041 0.000 0.998 128 E CA 1.860 58.221 56.400 -0.066 0.000 0.806 128 E CB 0.002 29.669 29.700 -0.054 0.000 0.738 128 E HN 0.614 nan 8.360 nan 0.000 0.459 129 D N 0.136 120.510 120.400 -0.043 0.000 2.384 129 D HA -0.187 4.365 4.640 -0.147 0.000 0.222 129 D C 1.143 177.407 176.300 -0.060 0.000 0.976 129 D CA 0.453 54.431 54.000 -0.036 0.000 0.915 129 D CB -0.584 40.195 40.800 -0.034 0.000 0.896 129 D HN 0.339 nan 8.370 nan 0.000 0.523 130 L N -2.078 119.085 121.223 -0.100 0.000 4.179 130 L HA -0.311 3.941 4.340 -0.147 0.000 0.418 130 L C 1.281 178.037 176.870 -0.189 0.000 1.168 130 L CA 0.714 55.466 54.840 -0.147 0.000 0.972 130 L CB -1.872 40.138 42.059 -0.083 0.000 2.005 130 L HN 0.158 nan 8.230 nan 0.000 0.935 131 R N -0.839 119.541 120.500 -0.200 0.000 2.412 131 R HA 0.224 4.476 4.340 -0.147 0.000 0.212 131 R C 0.760 176.929 176.300 -0.218 0.000 0.878 131 R CA 0.827 56.834 56.100 -0.155 0.000 1.022 131 R CB 0.932 31.189 30.300 -0.071 0.000 1.265 131 R HN 0.538 nan 8.270 nan 0.000 0.620 132 S N -1.300 114.207 115.700 -0.323 0.000 2.685 132 S HA 0.561 4.943 4.470 -0.147 0.000 0.282 132 S C -1.503 172.843 174.600 -0.423 0.000 1.159 132 S CA -0.980 57.062 58.200 -0.264 0.000 0.833 132 S CB 1.397 64.568 63.200 -0.048 0.000 1.151 132 S HN 0.175 nan 8.310 nan 0.000 0.485 133 W N 0.115 121.480 121.300 0.108 0.000 2.761 133 W HA 0.609 5.179 4.660 -0.151 0.000 0.340 133 W C -0.604 175.961 176.519 0.076 0.000 1.072 133 W CA -0.558 56.863 57.345 0.126 0.000 1.215 133 W CB 2.191 31.736 29.460 0.142 0.000 1.420 133 W HN 0.577 nan 8.180 nan 0.000 0.519 134 T N 2.589 117.344 114.554 0.336 0.000 2.756 134 T HA 0.626 4.887 4.350 -0.147 0.000 0.290 134 T C -0.380 174.403 174.700 0.138 0.000 0.985 134 T CA -0.402 61.812 62.100 0.190 0.000 0.955 134 T CB 0.624 69.585 68.868 0.155 0.000 0.930 134 T HN 0.467 nan 8.240 nan 0.000 0.451 135 A N 2.339 125.179 122.820 0.034 0.000 2.287 135 A HA 0.791 5.023 4.320 -0.147 0.000 0.317 135 A C 1.219 178.741 177.584 -0.103 0.000 1.220 135 A CA -0.563 51.409 52.037 -0.109 0.000 0.835 135 A CB 0.691 19.564 19.000 -0.211 0.000 1.180 135 A HN 0.908 nan 8.150 nan 0.000 0.500 136 A N 2.644 125.390 122.820 -0.123 0.000 1.835 136 A HA 0.121 4.353 4.320 -0.147 0.000 0.215 136 A C 0.928 178.477 177.584 -0.058 0.000 1.199 136 A CA 2.194 54.201 52.037 -0.049 0.000 0.615 136 A CB -0.533 18.470 19.000 0.005 0.000 0.838 136 A HN 0.891 nan 8.150 nan 0.000 0.444 137 D N -4.055 116.281 120.400 -0.106 0.000 2.723 137 D HA 0.451 5.003 4.640 -0.147 0.000 0.247 137 D C 0.597 176.798 176.300 -0.165 0.000 1.134 137 D CA -0.658 53.301 54.000 -0.068 0.000 1.099 137 D CB -0.061 40.770 40.800 0.051 0.000 1.287 137 D HN -0.061 nan 8.370 nan 0.000 0.634 138 M N -0.036 119.471 119.600 -0.155 0.000 2.132 138 M HA 0.183 4.575 4.480 -0.147 0.000 0.263 138 M C 1.881 177.957 176.300 -0.374 0.000 1.065 138 M CA 1.688 56.852 55.300 -0.227 0.000 1.122 138 M CB -1.068 31.431 32.600 -0.168 0.000 1.365 138 M HN 0.607 nan 8.290 nan 0.000 0.411 139 A N -0.522 122.041 122.820 -0.428 0.000 1.908 139 A HA -0.061 4.171 4.320 -0.147 0.000 0.218 139 A C 2.297 179.545 177.584 -0.561 0.000 1.181 139 A CA 2.109 53.792 52.037 -0.590 0.000 0.627 139 A CB -1.290 17.312 19.000 -0.664 0.000 0.818 139 A HN 0.530 nan 8.150 nan 0.000 0.445 140 A N -1.250 121.196 122.820 -0.623 0.000 2.067 140 A HA -0.102 4.130 4.320 -0.147 0.000 0.219 140 A C 2.038 179.211 177.584 -0.685 0.000 1.158 140 A CA 1.350 52.819 52.037 -0.946 0.000 0.661 140 A CB -0.335 17.977 19.000 -1.145 0.000 0.801 140 A HN 0.548 nan 8.150 nan 0.000 0.452 141 Q N -0.476 118.976 119.800 -0.580 0.000 2.172 141 Q HA -0.101 4.151 4.340 -0.147 0.000 0.200 141 Q C 2.023 177.465 176.000 -0.930 0.000 0.964 141 Q CA 1.823 57.225 55.803 -0.668 0.000 0.855 141 Q CB -0.913 27.504 28.738 -0.535 0.000 0.918 141 Q HN 0.640 nan 8.270 nan 0.000 0.444 142 T N 1.085 115.193 114.554 -0.742 0.000 2.746 142 T HA -0.116 4.146 4.350 -0.147 0.000 0.267 142 T C 1.940 176.304 174.700 -0.560 0.000 1.039 142 T CA 1.863 63.575 62.100 -0.646 0.000 1.142 142 T CB -0.298 68.091 68.868 -0.799 0.000 0.866 142 T HN 0.330 nan 8.240 nan 0.000 0.444 143 T N 1.659 115.851 114.554 -0.603 0.000 2.708 143 T HA -0.088 4.174 4.350 -0.147 0.000 0.266 143 T C 1.960 176.099 174.700 -0.936 0.000 1.037 143 T CA 1.315 62.972 62.100 -0.738 0.000 1.146 143 T CB -0.211 68.203 68.868 -0.756 0.000 0.865 143 T HN 0.414 nan 8.240 nan 0.000 0.435 144 K N 0.414 120.344 120.400 -0.784 0.000 2.044 144 K HA -0.224 4.008 4.320 -0.147 0.000 0.210 144 K C 2.070 178.509 176.600 -0.268 0.000 1.049 144 K CA 1.838 57.785 56.287 -0.568 0.000 0.927 144 K CB -0.269 32.013 32.500 -0.364 0.000 0.713 144 K HN 0.611 nan 8.250 nan 0.000 0.443 145 H N -0.470 118.453 119.070 -0.244 0.000 2.387 145 H HA -0.073 4.395 4.556 -0.146 0.000 0.299 145 H C 2.109 177.368 175.328 -0.115 0.000 1.090 145 H CA 1.222 57.183 56.048 -0.144 0.000 1.332 145 H CB 0.151 29.831 29.762 -0.137 0.000 1.386 145 H HN 0.182 nan 8.280 nan 0.000 0.516 146 K N 0.095 120.463 120.400 -0.054 0.000 2.057 146 K HA -0.165 4.066 4.320 -0.147 0.000 0.207 146 K C 1.577 178.265 176.600 0.146 0.000 1.049 146 K CA 1.298 57.591 56.287 0.009 0.000 0.931 146 K CB 0.035 32.511 32.500 -0.040 0.000 0.714 146 K HN 0.303 nan 8.250 nan 0.000 0.440 147 W N 1.394 122.561 121.300 -0.221 0.000 2.518 147 W HA 0.009 4.579 4.660 -0.150 0.000 0.273 147 W C 1.653 178.101 176.519 -0.118 0.000 1.247 147 W CA 0.386 57.578 57.345 -0.255 0.000 1.288 147 W CB -0.488 28.606 29.460 -0.609 0.000 1.107 147 W HN 0.209 nan 8.180 nan 0.000 0.586 148 E N 0.102 120.382 120.200 0.134 0.000 2.047 148 E HA -0.140 4.122 4.350 -0.147 0.000 0.191 148 E C 2.379 178.896 176.600 -0.140 0.000 0.987 148 E CA 1.596 58.050 56.400 0.089 0.000 0.799 148 E CB -0.393 29.378 29.700 0.119 0.000 0.752 148 E HN 0.077 nan 8.360 nan 0.000 0.449 149 A N 1.228 123.984 122.820 -0.106 0.000 1.908 149 A HA -0.111 4.121 4.320 -0.147 0.000 0.218 149 A C 2.253 179.702 177.584 -0.226 0.000 1.181 149 A CA 1.713 53.650 52.037 -0.167 0.000 0.627 149 A CB -0.542 18.429 19.000 -0.048 0.000 0.818 149 A HN 0.285 nan 8.150 nan 0.000 0.445 150 A N -1.821 120.943 122.820 -0.093 0.000 2.238 150 A HA 0.175 4.407 4.320 -0.147 0.000 0.208 150 A C 0.584 178.193 177.584 0.041 0.000 1.177 150 A CA 0.469 52.502 52.037 -0.006 0.000 0.804 150 A CB -0.730 18.282 19.000 0.021 0.000 0.823 150 A HN 0.638 nan 8.150 nan 0.000 0.482 151 H N -1.760 117.357 119.070 0.079 0.000 2.713 151 H HA -0.139 4.329 4.556 -0.147 0.000 0.311 151 H C 1.144 176.507 175.328 0.060 0.000 1.175 151 H CA 0.603 56.700 56.048 0.082 0.000 1.143 151 H CB -2.035 27.752 29.762 0.042 0.000 1.434 151 H HN 0.315 nan 8.280 nan 0.000 0.418 152 V N -0.138 119.846 119.914 0.118 0.000 2.427 152 V HA -0.246 3.786 4.120 -0.147 0.000 0.248 152 V C 2.635 178.820 176.094 0.151 0.000 1.051 152 V CA 1.968 64.273 62.300 0.008 0.000 1.048 152 V CB -0.536 31.095 31.823 -0.320 0.000 0.666 152 V HN 0.711 nan 8.190 nan 0.000 0.456 153 A N 0.049 123.081 122.820 0.354 0.000 1.902 153 A HA -0.248 3.983 4.320 -0.147 0.000 0.217 153 A C 2.128 179.722 177.584 0.017 0.000 1.181 153 A CA 2.003 54.109 52.037 0.114 0.000 0.623 153 A CB -0.450 18.529 19.000 -0.035 0.000 0.818 153 A HN 0.564 nan 8.150 nan 0.000 0.443 154 E N -0.078 120.164 120.200 0.070 0.000 2.077 154 E HA -0.207 4.055 4.350 -0.147 0.000 0.193 154 E C 2.263 178.862 176.600 -0.002 0.000 0.989 154 E CA 1.692 58.110 56.400 0.031 0.000 0.800 154 E CB -0.256 29.480 29.700 0.059 0.000 0.746 154 E HN 0.765 nan 8.360 nan 0.000 0.452 155 Q N 0.069 119.867 119.800 -0.005 0.000 2.050 155 Q HA -0.113 4.139 4.340 -0.147 0.000 0.202 155 Q C 2.294 178.268 176.000 -0.045 0.000 0.980 155 Q CA 1.075 56.856 55.803 -0.037 0.000 0.840 155 Q CB -0.156 28.538 28.738 -0.074 0.000 0.898 155 Q HN 0.274 nan 8.270 nan 0.000 0.424 156 L N 0.257 121.429 121.223 -0.084 0.000 2.046 156 L HA -0.212 4.040 4.340 -0.147 0.000 0.208 156 L C 2.683 179.554 176.870 0.002 0.000 1.077 156 L CA 1.273 56.067 54.840 -0.076 0.000 0.747 156 L CB -0.392 41.565 42.059 -0.170 0.000 0.896 156 L HN 0.200 nan 8.230 nan 0.000 0.432 157 R N 0.224 120.696 120.500 -0.046 0.000 2.091 157 R HA -0.201 4.051 4.340 -0.147 0.000 0.238 157 R C 2.298 178.539 176.300 -0.099 0.000 1.136 157 R CA 1.533 57.582 56.100 -0.084 0.000 0.959 157 R CB -0.236 30.007 30.300 -0.095 0.000 0.856 157 R HN 0.356 nan 8.270 nan 0.000 0.437 158 A N -0.016 122.775 122.820 -0.048 0.000 1.898 158 A HA -0.212 4.020 4.320 -0.147 0.000 0.216 158 A C 2.001 179.582 177.584 -0.004 0.000 1.181 158 A CA 1.329 53.341 52.037 -0.041 0.000 0.620 158 A CB -0.862 18.130 19.000 -0.012 0.000 0.819 158 A HN 0.635 nan 8.150 nan 0.000 0.442 159 Y N 0.588 120.846 120.300 -0.071 0.000 2.114 159 Y HA -0.170 4.289 4.550 -0.151 0.000 0.284 159 Y C 1.919 177.818 175.900 -0.002 0.000 1.143 159 Y CA 2.030 60.112 58.100 -0.029 0.000 1.135 159 Y CB -0.389 38.040 38.460 -0.052 0.000 0.980 159 Y HN 0.193 nan 8.280 nan 0.000 0.499 160 L N 0.083 121.273 121.223 -0.055 0.000 2.093 160 L HA -0.175 4.077 4.340 -0.147 0.000 0.208 160 L C 2.190 178.900 176.870 -0.266 0.000 1.085 160 L CA 1.748 56.535 54.840 -0.088 0.000 0.755 160 L CB -0.453 41.681 42.059 0.125 0.000 0.904 160 L HN 0.301 nan 8.230 nan 0.000 0.435 161 E N -0.670 119.233 120.200 -0.495 0.000 2.318 161 E HA 0.004 4.265 4.350 -0.147 0.000 0.193 161 E C 1.648 178.069 176.600 -0.298 0.000 0.998 161 E CA 0.529 56.492 56.400 -0.728 0.000 0.859 161 E CB 0.227 29.466 29.700 -0.767 0.000 0.812 161 E HN 0.529 nan 8.360 nan 0.000 0.492 162 G N 0.330 109.011 108.800 -0.199 0.000 2.583 162 G HA2 -0.066 3.805 3.960 -0.147 0.000 0.214 162 G HA3 -0.066 3.805 3.960 -0.147 0.000 0.214 162 G C 1.282 176.136 174.900 -0.077 0.000 2.072 162 G CA 0.378 45.419 45.100 -0.099 0.000 0.745 162 G HN 0.005 nan 8.290 nan 0.000 0.762 163 T N 0.601 115.128 114.554 -0.044 0.000 2.624 163 T HA -0.321 3.941 4.350 -0.147 0.000 0.266 163 T C 2.284 176.961 174.700 -0.039 0.000 1.050 163 T CA 1.884 64.017 62.100 0.054 0.000 1.163 163 T CB -0.817 68.137 68.868 0.144 0.000 0.861 163 T HN 0.394 nan 8.240 nan 0.000 0.443 164 c N 1.700 120.009 118.600 -0.485 0.000 2.413 164 c HA -0.080 4.402 4.570 -0.147 0.000 0.277 164 c C 2.937 177.010 174.090 -0.028 0.000 1.228 164 c CA 1.316 57.417 56.329 -0.380 0.000 1.731 164 c CB -1.330 40.869 42.510 -0.518 0.000 2.042 164 c HN 0.581 nan 8.230 nan 0.000 0.468 165 V N -0.938 118.968 119.914 -0.013 0.000 2.871 165 V HA -0.028 4.003 4.120 -0.147 0.000 0.256 165 V C 2.068 178.150 176.094 -0.020 0.000 1.082 165 V CA 2.130 64.450 62.300 0.033 0.000 1.105 165 V CB -1.002 30.893 31.823 0.120 0.000 0.713 165 V HN 0.610 nan 8.190 nan 0.000 0.473 166 E N -0.196 119.988 120.200 -0.027 0.000 2.072 166 E HA -0.139 4.123 4.350 -0.147 0.000 0.191 166 E C 1.822 178.279 176.600 -0.239 0.000 0.985 166 E CA 1.793 58.125 56.400 -0.114 0.000 0.801 166 E CB -0.241 29.387 29.700 -0.121 0.000 0.750 166 E HN 0.770 nan 8.360 nan 0.000 0.452 167 W N 0.599 121.762 121.300 -0.229 0.000 2.418 167 W HA -0.050 4.521 4.660 -0.148 0.000 0.292 167 W C 2.065 178.171 176.519 -0.688 0.000 1.213 167 W CA 0.087 57.156 57.345 -0.460 0.000 1.283 167 W CB -0.366 28.877 29.460 -0.361 0.000 1.119 167 W HN 0.105 nan 8.180 nan 0.000 0.542 168 L N 1.287 122.401 121.223 -0.182 0.000 1.990 168 L HA -0.227 4.025 4.340 -0.147 0.000 0.213 168 L C 2.313 178.982 176.870 -0.335 0.000 1.072 168 L CA 2.000 56.725 54.840 -0.192 0.000 0.755 168 L CB -0.940 41.056 42.059 -0.104 0.000 0.889 168 L HN -0.042 nan 8.230 nan 0.000 0.432 169 R N -0.943 119.370 120.500 -0.313 0.000 2.105 169 R HA -0.194 4.058 4.340 -0.147 0.000 0.239 169 R C 2.428 178.573 176.300 -0.258 0.000 1.135 169 R CA 1.626 57.532 56.100 -0.322 0.000 0.967 169 R CB -0.511 29.734 30.300 -0.092 0.000 0.861 169 R HN 0.435 nan 8.270 nan 0.000 0.442 170 R N 0.270 120.591 120.500 -0.299 0.000 2.073 170 R HA -0.177 4.074 4.340 -0.147 0.000 0.234 170 R C 1.778 177.994 176.300 -0.141 0.000 1.134 170 R CA 1.556 57.494 56.100 -0.270 0.000 0.952 170 R CB -0.254 29.764 30.300 -0.470 0.000 0.850 170 R HN 0.171 nan 8.270 nan 0.000 0.433 171 Y N 1.097 121.278 120.300 -0.197 0.000 2.165 171 Y HA -0.185 4.277 4.550 -0.147 0.000 0.286 171 Y C 2.215 177.759 175.900 -0.594 0.000 1.155 171 Y CA 0.942 58.831 58.100 -0.351 0.000 1.164 171 Y CB -0.773 37.460 38.460 -0.378 0.000 0.978 171 Y HN 0.062 nan 8.280 nan 0.000 0.513 172 L N -0.280 120.703 121.223 -0.400 0.000 2.083 172 L HA -0.195 4.056 4.340 -0.147 0.000 0.209 172 L C 2.265 178.979 176.870 -0.260 0.000 1.083 172 L CA 1.518 56.048 54.840 -0.517 0.000 0.752 172 L CB -0.479 41.035 42.059 -0.908 0.000 0.899 172 L HN 0.253 nan 8.230 nan 0.000 0.433 173 E N -0.047 120.078 120.200 -0.126 0.000 2.072 173 E HA -0.148 4.114 4.350 -0.147 0.000 0.190 173 E C 1.804 178.370 176.600 -0.057 0.000 0.982 173 E CA 1.100 57.492 56.400 -0.014 0.000 0.803 173 E CB -0.186 29.539 29.700 0.042 0.000 0.755 173 E HN 0.591 nan 8.360 nan 0.000 0.453 174 N N 0.162 118.821 118.700 -0.069 0.000 2.188 174 N HA -0.073 4.579 4.740 -0.147 0.000 0.184 174 N C 1.464 176.945 175.510 -0.048 0.000 1.018 174 N CA 0.732 53.778 53.050 -0.007 0.000 0.858 174 N CB 0.098 38.638 38.487 0.089 0.000 0.989 174 N HN 0.042 nan 8.380 nan 0.000 0.426 175 G N 0.797 109.415 108.800 -0.304 0.000 3.609 175 G HA2 0.013 3.884 3.960 -0.147 0.000 0.280 175 G HA3 0.013 3.884 3.960 -0.147 0.000 0.280 175 G C 0.934 175.585 174.900 -0.415 0.000 1.155 175 G CA -0.370 44.401 45.100 -0.547 0.000 0.876 175 G HN 0.130 nan 8.290 nan 0.000 0.535 176 K N 0.961 121.239 120.400 -0.204 0.000 2.052 176 K HA -0.227 4.005 4.320 -0.147 0.000 0.215 176 K C 2.071 178.632 176.600 -0.066 0.000 1.053 176 K CA 1.896 58.122 56.287 -0.101 0.000 0.934 176 K CB 0.055 32.542 32.500 -0.021 0.000 0.717 176 K HN 0.226 nan 8.250 nan 0.000 0.450 177 E N -0.221 119.955 120.200 -0.041 0.000 2.118 177 E HA -0.152 4.110 4.350 -0.147 0.000 0.195 177 E C 2.059 178.646 176.600 -0.022 0.000 0.992 177 E CA 1.673 58.068 56.400 -0.008 0.000 0.804 177 E CB -0.410 29.300 29.700 0.016 0.000 0.741 177 E HN 0.441 nan 8.360 nan 0.000 0.458 178 T N 0.978 115.497 114.554 -0.058 0.000 2.939 178 T HA 0.121 4.383 4.350 -0.147 0.000 0.254 178 T C 2.047 176.663 174.700 -0.140 0.000 1.041 178 T CA 0.396 62.456 62.100 -0.066 0.000 1.142 178 T CB 0.092 69.024 68.868 0.107 0.000 0.874 178 T HN 0.037 nan 8.240 nan 0.000 0.452 179 L N 0.389 121.491 121.223 -0.203 0.000 2.408 179 L HA 0.210 4.461 4.340 -0.147 0.000 0.215 179 L C 2.039 178.934 176.870 0.041 0.000 1.081 179 L CA 0.656 55.415 54.840 -0.134 0.000 0.840 179 L CB -0.191 41.626 42.059 -0.403 0.000 1.002 179 L HN 0.172 nan 8.230 nan 0.000 0.468 180 Q N 0.892 120.708 119.800 0.027 0.000 2.246 180 Q HA 0.072 4.324 4.340 -0.147 0.000 0.202 180 Q C 0.333 176.441 176.000 0.179 0.000 0.883 180 Q CA -0.208 55.691 55.803 0.160 0.000 0.952 180 Q CB 0.274 29.108 28.738 0.160 0.000 1.078 180 Q HN 0.428 nan 8.270 nan 0.000 0.493 181 R N 0.887 121.482 120.500 0.157 0.000 2.531 181 R HA 0.334 4.585 4.340 -0.147 0.000 0.273 181 R C -0.439 176.036 176.300 0.290 0.000 1.070 181 R CA -0.081 56.119 56.100 0.167 0.000 1.112 181 R CB 0.642 30.996 30.300 0.090 0.000 1.049 181 R HN -0.161 nan 8.270 nan 0.000 0.508 182 T N -0.604 114.108 114.554 0.263 0.000 2.841 182 T HA 0.308 4.570 4.350 -0.147 0.000 0.283 182 T C -0.949 173.934 174.700 0.305 0.000 1.000 182 T CA -1.094 61.215 62.100 0.348 0.000 0.977 182 T CB 1.679 70.717 68.868 0.283 0.000 0.979 182 T HN 0.547 nan 8.240 nan 0.000 0.446 183 D N 2.319 122.943 120.400 0.374 0.000 2.329 183 D HA 0.505 5.057 4.640 -0.147 0.000 0.232 183 D C 0.263 176.690 176.300 0.212 0.000 1.088 183 D CA -0.237 53.917 54.000 0.257 0.000 0.835 183 D CB 1.652 42.596 40.800 0.241 0.000 1.078 183 D HN 0.903 nan 8.370 nan 0.000 0.495 184 A N 4.230 127.138 122.820 0.146 0.000 2.445 184 A HA 0.361 4.593 4.320 -0.147 0.000 0.242 184 A C -2.078 175.515 177.584 0.015 0.000 1.075 184 A CA -0.896 51.178 52.037 0.061 0.000 0.777 184 A CB -0.154 18.897 19.000 0.085 0.000 1.013 184 A HN 0.324 nan 8.150 nan 0.000 0.493 185 P HA 0.132 nan 4.420 nan 0.000 0.268 185 P C -0.884 176.470 177.300 0.090 0.000 1.204 185 P CA 0.129 63.253 63.100 0.041 0.000 0.768 185 P CB 0.416 32.040 31.700 -0.127 0.000 0.842 186 K N 1.899 122.392 120.400 0.154 0.000 2.258 186 K HA 0.368 4.600 4.320 -0.147 0.000 0.284 186 K C 0.672 177.388 176.600 0.193 0.000 1.051 186 K CA -0.297 56.074 56.287 0.140 0.000 0.923 186 K CB 0.540 33.114 32.500 0.123 0.000 1.046 186 K HN 0.503 nan 8.250 nan 0.000 0.474 187 T N 0.063 114.719 114.554 0.170 0.000 2.932 187 T HA 0.516 4.778 4.350 -0.147 0.000 0.289 187 T C -0.527 174.342 174.700 0.282 0.000 1.039 187 T CA -0.894 61.328 62.100 0.204 0.000 1.024 187 T CB 1.516 70.447 68.868 0.105 0.000 1.090 187 T HN 0.827 nan 8.240 nan 0.000 0.496 188 H N 0.200 119.389 119.070 0.198 0.000 2.950 188 H HA 0.509 4.977 4.556 -0.148 0.000 0.307 188 H C -2.066 173.466 175.328 0.340 0.000 1.403 188 H CA -1.201 54.966 56.048 0.198 0.000 1.145 188 H CB 1.182 31.014 29.762 0.116 0.000 1.844 188 H HN 0.690 nan 8.280 nan 0.000 0.515 189 M N 1.674 121.493 119.600 0.366 0.000 2.602 189 M HA 0.413 4.804 4.480 -0.147 0.000 0.312 189 M C -0.425 176.229 176.300 0.589 0.000 1.181 189 M CA -0.656 54.913 55.300 0.449 0.000 0.910 189 M CB 2.499 35.468 32.600 0.615 0.000 1.723 189 M HN 0.861 nan 8.290 nan 0.000 0.459 190 T N -2.115 112.719 114.554 0.467 0.000 2.930 190 T HA 0.530 4.792 4.350 -0.147 0.000 0.290 190 T C -1.092 173.649 174.700 0.068 0.000 1.052 190 T CA -0.720 61.604 62.100 0.373 0.000 1.017 190 T CB 1.795 70.859 68.868 0.328 0.000 1.137 190 T HN 0.735 nan 8.240 nan 0.000 0.511 191 H N 0.996 119.932 119.070 -0.223 0.000 2.840 191 H HA 0.343 4.811 4.556 -0.147 0.000 0.340 191 H C -1.734 173.472 175.328 -0.203 0.000 1.004 191 H CA -0.391 55.353 56.048 -0.506 0.000 1.288 191 H CB 1.250 30.256 29.762 -1.260 0.000 1.607 191 H HN 0.835 nan 8.280 nan 0.000 0.522 192 H N 3.430 122.249 119.070 -0.419 0.000 2.609 192 H HA 0.427 4.895 4.556 -0.146 0.000 0.344 192 H C -0.997 174.129 175.328 -0.338 0.000 1.040 192 H CA -0.415 55.486 56.048 -0.245 0.000 1.216 192 H CB 1.664 31.325 29.762 -0.169 0.000 1.529 192 H HN 0.786 nan 8.280 nan 0.000 0.519 193 A N 5.090 127.642 122.820 -0.448 0.000 2.438 193 A HA 0.162 4.393 4.320 -0.147 0.000 0.280 193 A C 1.166 178.624 177.584 -0.209 0.000 1.160 193 A CA -0.239 51.613 52.037 -0.308 0.000 0.821 193 A CB 0.009 18.876 19.000 -0.222 0.000 1.101 193 A HN 0.609 nan 8.150 nan 0.000 0.515 194 V N 2.823 122.626 119.914 -0.186 0.000 2.261 194 V HA -0.124 3.908 4.120 -0.147 0.000 0.246 194 V C 1.583 177.596 176.094 -0.134 0.000 1.047 194 V CA 2.490 64.707 62.300 -0.138 0.000 1.015 194 V CB -0.738 30.970 31.823 -0.191 0.000 0.642 194 V HN 1.160 nan 8.190 nan 0.000 0.446 195 S N -1.323 114.267 115.700 -0.182 0.000 3.003 195 S HA 0.171 4.553 4.470 -0.147 0.000 0.313 195 S C 0.399 174.918 174.600 -0.135 0.000 1.230 195 S CA 0.012 58.123 58.200 -0.147 0.000 0.977 195 S CB 0.773 63.862 63.200 -0.185 0.000 1.340 195 S HN 0.347 nan 8.310 nan 0.000 0.608 196 D N 0.652 121.013 120.400 -0.064 0.000 2.277 196 D HA -0.063 4.488 4.640 -0.147 0.000 0.208 196 D C 1.170 177.489 176.300 0.032 0.000 0.962 196 D CA 1.697 55.697 54.000 -0.000 0.000 0.865 196 D CB -0.626 40.205 40.800 0.052 0.000 0.939 196 D HN 0.905 nan 8.370 nan 0.000 0.510 197 H N -0.977 118.070 119.070 -0.038 0.000 2.893 197 H HA 0.403 4.871 4.556 -0.147 0.000 0.270 197 H C 0.049 175.347 175.328 -0.051 0.000 1.095 197 H CA -0.587 55.441 56.048 -0.034 0.000 1.186 197 H CB 0.268 30.015 29.762 -0.025 0.000 1.562 197 H HN 0.220 nan 8.280 nan 0.000 0.536 198 E N 0.123 120.150 120.200 -0.289 0.000 2.437 198 E HA 0.736 4.998 4.350 -0.147 0.000 0.280 198 E C -1.667 174.760 176.600 -0.288 0.000 1.044 198 E CA -1.531 54.714 56.400 -0.258 0.000 0.826 198 E CB 1.679 31.211 29.700 -0.279 0.000 1.358 198 E HN 0.186 nan 8.360 nan 0.000 0.459 199 A N 0.729 123.345 122.820 -0.339 0.000 2.594 199 A HA 0.631 4.863 4.320 -0.147 0.000 0.295 199 A C -0.933 176.346 177.584 -0.508 0.000 1.071 199 A CA -0.756 50.998 52.037 -0.472 0.000 0.685 199 A CB 1.991 20.561 19.000 -0.717 0.000 1.285 199 A HN 0.476 nan 8.150 nan 0.000 0.405 200 T N 2.164 116.434 114.554 -0.472 0.000 2.771 200 T HA 0.515 4.776 4.350 -0.147 0.000 0.291 200 T C -0.219 174.184 174.700 -0.494 0.000 0.954 200 T CA 0.028 61.878 62.100 -0.418 0.000 1.045 200 T CB 0.257 68.951 68.868 -0.290 0.000 0.917 200 T HN 0.428 nan 8.240 nan 0.000 0.484 201 L N 3.633 124.549 121.223 -0.512 0.000 2.296 201 L HA 0.561 4.812 4.340 -0.147 0.000 0.286 201 L C 0.343 177.117 176.870 -0.159 0.000 1.023 201 L CA -0.752 53.858 54.840 -0.384 0.000 0.812 201 L CB 1.439 43.195 42.059 -0.504 0.000 1.223 201 L HN 0.494 nan 8.230 nan 0.000 0.421 202 R N 3.251 123.769 120.500 0.029 0.000 2.393 202 R HA 0.402 4.654 4.340 -0.147 0.000 0.315 202 R C -1.366 175.057 176.300 0.204 0.000 0.952 202 R CA -0.445 55.682 56.100 0.046 0.000 0.842 202 R CB 1.612 31.734 30.300 -0.297 0.000 1.163 202 R HN 0.658 nan 8.270 nan 0.000 0.450 203 c N 6.425 125.192 118.600 0.277 0.000 2.273 203 c HA 0.571 5.053 4.570 -0.147 0.000 0.328 203 c C -1.003 173.091 174.090 0.007 0.000 1.275 203 c CA -0.566 55.835 56.329 0.119 0.000 1.704 203 c CB -0.502 41.907 42.510 -0.169 0.000 2.326 203 c HN 0.905 nan 8.230 nan 0.000 0.517 204 W N 3.816 125.075 121.300 -0.068 0.000 2.639 204 W HA 0.657 5.225 4.660 -0.152 0.000 0.347 204 W C -0.145 176.406 176.519 0.053 0.000 1.067 204 W CA -0.403 56.937 57.345 -0.009 0.000 1.218 204 W CB 1.672 30.948 29.460 -0.308 0.000 1.393 204 W HN 0.876 nan 8.180 nan 0.000 0.557 205 A N 3.679 126.781 122.820 0.470 0.000 2.385 205 A HA 0.831 5.063 4.320 -0.147 0.000 0.290 205 A C -1.585 176.382 177.584 0.638 0.000 1.094 205 A CA -0.545 51.730 52.037 0.397 0.000 0.729 205 A CB 0.613 19.681 19.000 0.113 0.000 1.194 205 A HN 0.646 nan 8.150 nan 0.000 0.442 206 L N 1.075 122.612 121.223 0.522 0.000 2.354 206 L HA 0.650 4.902 4.340 -0.147 0.000 0.264 206 L C 0.998 178.051 176.870 0.306 0.000 1.008 206 L CA -0.843 54.235 54.840 0.397 0.000 0.819 206 L CB 2.033 44.258 42.059 0.277 0.000 1.339 206 L HN 0.911 nan 8.230 nan 0.000 0.420 207 S N 1.161 116.936 115.700 0.125 0.000 3.641 207 S HA -0.206 4.176 4.470 -0.147 0.000 0.346 207 S C -0.247 174.442 174.600 0.149 0.000 1.074 207 S CA 0.742 58.985 58.200 0.072 0.000 1.026 207 S CB -1.199 62.049 63.200 0.080 0.000 0.908 207 S HN 0.497 nan 8.310 nan 0.000 0.479 208 F N -0.391 119.626 119.950 0.112 0.000 2.403 208 F HA 0.826 5.267 4.527 -0.143 0.000 0.326 208 F C -0.507 175.487 175.800 0.325 0.000 1.081 208 F CA -1.325 56.706 58.000 0.052 0.000 1.041 208 F CB 0.622 39.455 39.000 -0.278 0.000 1.234 208 F HN 0.137 nan 8.300 nan 0.000 0.503 209 Y N 2.247 122.823 120.300 0.460 0.000 2.376 209 Y HA 0.455 4.911 4.550 -0.156 0.000 0.321 209 Y C -3.013 173.197 175.900 0.517 0.000 1.189 209 Y CA -2.320 56.066 58.100 0.478 0.000 1.069 209 Y CB 2.018 40.673 38.460 0.325 0.000 1.292 209 Y HN 0.480 nan 8.280 nan 0.000 0.430 210 P HA 0.311 nan 4.420 nan 0.000 0.289 210 P C -0.025 177.253 177.300 -0.036 0.000 1.299 210 P CA 0.424 63.110 63.100 -0.690 0.000 0.766 210 P CB 0.819 32.137 31.700 -0.637 0.000 1.226 211 A N -1.110 121.455 122.820 -0.425 0.000 1.968 211 A HA -0.095 4.137 4.320 -0.147 0.000 0.217 211 A C 1.074 178.655 177.584 -0.005 0.000 1.169 211 A CA 1.029 52.765 52.037 -0.502 0.000 0.638 211 A CB -1.273 17.002 19.000 -1.207 0.000 0.812 211 A HN 0.586 nan 8.150 nan 0.000 0.446 212 E N -0.046 120.087 120.200 -0.111 0.000 2.585 212 E HA 0.311 4.573 4.350 -0.147 0.000 0.252 212 E C -0.552 176.011 176.600 -0.062 0.000 0.981 212 E CA 0.536 56.879 56.400 -0.096 0.000 0.943 212 E CB -0.122 29.482 29.700 -0.162 0.000 0.923 212 E HN 0.417 nan 8.360 nan 0.000 0.486 213 I N 3.156 123.689 120.570 -0.060 0.000 2.842 213 I HA 0.328 4.410 4.170 -0.147 0.000 0.297 213 I C -1.364 174.692 176.117 -0.101 0.000 1.380 213 I CA -0.364 60.869 61.300 -0.111 0.000 1.018 213 I CB 2.232 40.038 38.000 -0.324 0.000 1.311 213 I HN 0.467 nan 8.210 nan 0.000 0.439 214 T N 6.939 121.433 114.554 -0.099 0.000 2.792 214 T HA 0.604 4.865 4.350 -0.147 0.000 0.280 214 T C -1.113 173.539 174.700 -0.080 0.000 0.990 214 T CA -0.358 61.696 62.100 -0.076 0.000 0.960 214 T CB 1.462 70.294 68.868 -0.059 0.000 0.939 214 T HN 0.320 nan 8.240 nan 0.000 0.439 215 L N 4.432 125.611 121.223 -0.072 0.000 2.406 215 L HA 0.686 4.938 4.340 -0.147 0.000 0.270 215 L C -0.216 176.619 176.870 -0.059 0.000 0.982 215 L CA -0.035 54.754 54.840 -0.086 0.000 0.843 215 L CB 1.239 43.246 42.059 -0.087 0.000 1.225 215 L HN 0.907 nan 8.230 nan 0.000 0.412 216 T N -0.226 114.288 114.554 -0.067 0.000 2.896 216 T HA 0.617 4.879 4.350 -0.147 0.000 0.297 216 T C -1.042 173.659 174.700 0.001 0.000 1.108 216 T CA -0.660 61.447 62.100 0.011 0.000 1.004 216 T CB 1.043 69.927 68.868 0.027 0.000 1.159 216 T HN 0.421 nan 8.240 nan 0.000 0.499 217 W N 0.856 122.234 121.300 0.131 0.000 2.551 217 W HA 0.622 5.193 4.660 -0.148 0.000 0.330 217 W C 0.158 176.769 176.519 0.153 0.000 1.063 217 W CA -0.549 56.911 57.345 0.192 0.000 1.222 217 W CB 1.831 31.413 29.460 0.203 0.000 1.349 217 W HN 0.674 nan 8.180 nan 0.000 0.536 218 Q N 2.000 122.090 119.800 0.484 0.000 2.387 218 Q HA 0.523 4.774 4.340 -0.147 0.000 0.273 218 Q C -0.734 175.345 176.000 0.132 0.000 1.089 218 Q CA -1.298 54.647 55.803 0.237 0.000 0.824 218 Q CB 2.802 31.613 28.738 0.122 0.000 1.367 218 Q HN 0.337 nan 8.270 nan 0.000 0.443 219 R N 1.705 122.145 120.500 -0.100 0.000 2.388 219 R HA 0.157 4.409 4.340 -0.147 0.000 0.314 219 R C -1.114 175.074 176.300 -0.187 0.000 0.959 219 R CA -0.131 55.728 56.100 -0.403 0.000 0.851 219 R CB 0.490 30.375 30.300 -0.691 0.000 1.168 219 R HN 0.669 nan 8.270 nan 0.000 0.472 220 D N 3.522 123.853 120.400 -0.115 0.000 2.870 220 D HA -0.177 4.375 4.640 -0.147 0.000 0.228 220 D C 0.756 177.049 176.300 -0.012 0.000 1.147 220 D CA 1.854 55.830 54.000 -0.041 0.000 0.757 220 D CB -1.131 39.640 40.800 -0.049 0.000 1.091 220 D HN 1.063 nan 8.370 nan 0.000 0.429 221 G N -0.865 107.944 108.800 0.014 0.000 2.184 221 G HA2 -0.342 3.530 3.960 -0.147 0.000 0.264 221 G HA3 -0.342 3.530 3.960 -0.147 0.000 0.264 221 G C -0.040 174.844 174.900 -0.026 0.000 0.975 221 G CA 0.555 45.659 45.100 0.007 0.000 0.642 221 G HN 0.474 nan 8.290 nan 0.000 0.536 222 E N 1.503 121.686 120.200 -0.029 0.000 2.227 222 E HA 0.281 4.543 4.350 -0.147 0.000 0.282 222 E C -0.527 176.064 176.600 -0.015 0.000 1.015 222 E CA -0.656 55.726 56.400 -0.029 0.000 0.823 222 E CB 1.183 30.864 29.700 -0.031 0.000 1.081 222 E HN 0.362 nan 8.360 nan 0.000 0.396 223 D N 2.526 122.918 120.400 -0.014 0.000 2.425 223 D HA -0.020 4.531 4.640 -0.147 0.000 0.247 223 D C 0.290 176.613 176.300 0.039 0.000 1.147 223 D CA 0.342 54.348 54.000 0.010 0.000 0.879 223 D CB 0.945 41.740 40.800 -0.008 0.000 1.179 223 D HN 0.206 nan 8.370 nan 0.000 0.456 224 Q N 1.713 121.568 119.800 0.091 0.000 2.399 224 Q HA 0.061 4.313 4.340 -0.147 0.000 0.307 224 Q C 1.140 177.199 176.000 0.099 0.000 0.933 224 Q CA -0.044 55.822 55.803 0.105 0.000 0.995 224 Q CB 0.275 29.119 28.738 0.177 0.000 1.191 224 Q HN 0.480 nan 8.270 nan 0.000 0.426 225 T N -0.979 113.614 114.554 0.065 0.000 2.746 225 T HA -0.211 4.051 4.350 -0.147 0.000 0.267 225 T C 1.739 176.466 174.700 0.045 0.000 1.039 225 T CA 1.112 63.244 62.100 0.054 0.000 1.142 225 T CB 0.113 68.997 68.868 0.027 0.000 0.866 225 T HN 0.212 nan 8.240 nan 0.000 0.444 226 Q N 0.955 120.776 119.800 0.035 0.000 2.291 226 Q HA -0.074 4.178 4.340 -0.147 0.000 0.206 226 Q C 0.968 176.985 176.000 0.029 0.000 0.976 226 Q CA 1.067 56.886 55.803 0.026 0.000 0.875 226 Q CB 0.054 28.804 28.738 0.020 0.000 0.927 226 Q HN 0.456 nan 8.270 nan 0.000 0.450 227 D N -0.912 119.514 120.400 0.043 0.000 2.538 227 D HA 0.126 4.677 4.640 -0.147 0.000 0.231 227 D C -0.701 175.621 176.300 0.038 0.000 1.229 227 D CA 0.132 54.153 54.000 0.036 0.000 0.828 227 D CB 0.859 41.685 40.800 0.044 0.000 1.035 227 D HN -0.013 nan 8.370 nan 0.000 0.495 228 T N 0.746 115.337 114.554 0.061 0.000 2.807 228 T HA 0.274 4.536 4.350 -0.147 0.000 0.279 228 T C -0.148 174.593 174.700 0.069 0.000 0.993 228 T CA -0.578 61.577 62.100 0.092 0.000 0.970 228 T CB 2.685 71.663 68.868 0.184 0.000 0.950 228 T HN -0.081 nan 8.240 nan 0.000 0.441 229 E N 2.720 122.971 120.200 0.086 0.000 2.200 229 E HA 0.489 4.751 4.350 -0.147 0.000 0.283 229 E C -1.304 175.289 176.600 -0.011 0.000 1.015 229 E CA -0.694 55.741 56.400 0.058 0.000 0.819 229 E CB 0.507 30.283 29.700 0.127 0.000 1.081 229 E HN 0.318 nan 8.360 nan 0.000 0.397 230 L N 6.530 127.663 121.223 -0.151 0.000 2.376 230 L HA 0.437 4.689 4.340 -0.147 0.000 0.275 230 L C -1.134 175.480 176.870 -0.427 0.000 0.987 230 L CA -1.019 53.671 54.840 -0.250 0.000 0.828 230 L CB 1.636 43.631 42.059 -0.106 0.000 1.249 230 L HN 0.526 nan 8.230 nan 0.000 0.409 231 V N 1.441 120.910 119.914 -0.741 0.000 2.863 231 V HA 0.530 4.562 4.120 -0.147 0.000 0.307 231 V C 0.377 176.257 176.094 -0.357 0.000 1.061 231 V CA -0.878 61.034 62.300 -0.645 0.000 1.024 231 V CB 1.263 32.510 31.823 -0.959 0.000 1.049 231 V HN 0.907 nan 8.190 nan 0.000 0.471 232 E N 1.410 121.473 120.200 -0.229 0.000 2.442 232 E HA 0.060 4.321 4.350 -0.147 0.000 0.262 232 E C -0.130 176.424 176.600 -0.076 0.000 1.004 232 E CA -0.200 56.126 56.400 -0.123 0.000 0.928 232 E CB 0.546 30.195 29.700 -0.085 0.000 0.937 232 E HN 0.881 nan 8.360 nan 0.000 0.446 233 T N 5.201 119.749 114.554 -0.009 0.000 2.902 233 T HA 0.076 4.337 4.350 -0.147 0.000 0.301 233 T C 0.080 174.851 174.700 0.119 0.000 1.012 233 T CA 0.215 62.373 62.100 0.096 0.000 1.151 233 T CB 0.122 69.058 68.868 0.115 0.000 0.946 233 T HN 0.447 nan 8.240 nan 0.000 0.542 234 R N 3.088 123.695 120.500 0.179 0.000 2.686 234 R HA 0.583 4.834 4.340 -0.147 0.000 0.283 234 R C -3.310 173.093 176.300 0.172 0.000 0.978 234 R CA -2.416 53.777 56.100 0.156 0.000 0.897 234 R CB 1.617 31.975 30.300 0.097 0.000 1.192 234 R HN 0.280 nan 8.270 nan 0.000 0.457 235 P HA 0.124 nan 4.420 nan 0.000 0.279 235 P C -0.067 177.135 177.300 -0.164 0.000 1.239 235 P CA -0.291 62.692 63.100 -0.195 0.000 0.789 235 P CB 1.763 33.372 31.700 -0.151 0.000 0.933 236 A N 2.698 125.362 122.820 -0.259 0.000 2.067 236 A HA 0.297 4.529 4.320 -0.147 0.000 0.217 236 A C 1.669 179.178 177.584 -0.125 0.000 1.156 236 A CA 1.430 53.380 52.037 -0.145 0.000 0.683 236 A CB -1.250 17.661 19.000 -0.147 0.000 0.808 236 A HN 0.709 nan 8.150 nan 0.000 0.455 237 G N 0.040 108.739 108.800 -0.168 0.000 2.232 237 G HA2 -0.267 3.605 3.960 -0.147 0.000 0.226 237 G HA3 -0.267 3.605 3.960 -0.147 0.000 0.226 237 G C 0.348 175.179 174.900 -0.116 0.000 0.996 237 G CA 0.748 45.777 45.100 -0.118 0.000 0.626 237 G HN 0.827 nan 8.290 nan 0.000 0.509 238 D N 0.005 120.325 120.400 -0.134 0.000 2.424 238 D HA 0.450 5.002 4.640 -0.147 0.000 0.220 238 D C 1.647 177.875 176.300 -0.120 0.000 1.150 238 D CA 0.403 54.340 54.000 -0.105 0.000 0.831 238 D CB -0.282 40.470 40.800 -0.080 0.000 0.981 238 D HN 1.588 nan 8.370 nan 0.000 0.500 239 G N -0.043 108.651 108.800 -0.176 0.000 2.175 239 G HA2 -0.263 3.609 3.960 -0.147 0.000 0.244 239 G HA3 -0.263 3.609 3.960 -0.147 0.000 0.244 239 G C 0.499 175.286 174.900 -0.189 0.000 0.982 239 G CA 0.539 45.544 45.100 -0.158 0.000 0.641 239 G HN 0.838 nan 8.290 nan 0.000 0.527 240 T N -2.025 112.352 114.554 -0.294 0.000 2.922 240 T HA 0.845 5.107 4.350 -0.147 0.000 0.281 240 T C -0.326 173.941 174.700 -0.722 0.000 1.005 240 T CA -0.798 61.141 62.100 -0.267 0.000 0.982 240 T CB 2.332 71.142 68.868 -0.096 0.000 1.158 240 T HN 0.515 nan 8.240 nan 0.000 0.566 241 F N -0.556 119.139 119.950 -0.426 0.000 2.629 241 F HA 0.623 5.015 4.527 -0.225 0.000 0.316 241 F C 0.010 175.234 175.800 -0.961 0.000 1.081 241 F CA -0.870 56.738 58.000 -0.654 0.000 0.954 241 F CB 2.589 41.135 39.000 -0.758 0.000 1.337 241 F HN 0.617 nan 8.300 nan 0.000 0.474 242 Q N 1.272 120.921 119.800 -0.251 0.000 2.416 242 Q HA 0.611 4.863 4.340 -0.147 0.000 0.281 242 Q C -1.549 174.692 176.000 0.402 0.000 1.067 242 Q CA -1.289 54.623 55.803 0.182 0.000 0.809 242 Q CB 3.974 32.869 28.738 0.261 0.000 1.418 242 Q HN 0.546 nan 8.270 nan 0.000 0.411 243 K N 1.562 122.276 120.400 0.525 0.000 2.578 243 K HA 0.452 4.684 4.320 -0.147 0.000 0.269 243 K C -1.916 174.797 176.600 0.188 0.000 0.941 243 K CA -0.567 55.882 56.287 0.270 0.000 0.847 243 K CB 1.871 34.550 32.500 0.298 0.000 1.397 243 K HN 0.725 nan 8.250 nan 0.000 0.422 244 W N 1.017 122.221 121.300 -0.161 0.000 2.975 244 W HA 0.842 5.420 4.660 -0.137 0.000 0.342 244 W C -1.804 174.588 176.519 -0.210 0.000 1.168 244 W CA -1.157 55.958 57.345 -0.383 0.000 1.141 244 W CB 1.439 30.258 29.460 -1.068 0.000 1.445 244 W HN 0.662 nan 8.180 nan 0.000 0.560 245 A N 1.317 124.324 122.820 0.311 0.000 2.408 245 A HA 0.804 5.036 4.320 -0.147 0.000 0.295 245 A C -1.397 176.581 177.584 0.658 0.000 1.040 245 A CA -0.494 51.763 52.037 0.366 0.000 0.707 245 A CB 1.090 20.214 19.000 0.206 0.000 1.235 245 A HN 1.235 nan 8.150 nan 0.000 0.418 246 A N 1.435 124.581 122.820 0.544 0.000 2.413 246 A HA 0.898 5.129 4.320 -0.147 0.000 0.307 246 A C -0.342 177.183 177.584 -0.098 0.000 1.087 246 A CA -0.214 51.958 52.037 0.224 0.000 0.750 246 A CB 1.471 20.521 19.000 0.084 0.000 1.296 246 A HN 2.172 nan 8.150 nan 0.000 0.423 247 V N -0.956 118.650 119.914 -0.512 0.000 2.962 247 V HA 0.800 4.832 4.120 -0.147 0.000 0.313 247 V C -0.528 175.256 176.094 -0.517 0.000 1.099 247 V CA -0.888 61.093 62.300 -0.532 0.000 0.971 247 V CB 1.442 32.806 31.823 -0.765 0.000 1.028 247 V HN 0.658 nan 8.190 nan 0.000 0.430 248 V N 3.017 122.710 119.914 -0.368 0.000 2.385 248 V HA 0.420 4.451 4.120 -0.147 0.000 0.269 248 V C -0.065 175.795 176.094 -0.390 0.000 1.043 248 V CA -0.218 61.877 62.300 -0.342 0.000 0.906 248 V CB 1.308 33.008 31.823 -0.205 0.000 0.995 248 V HN 0.721 nan 8.190 nan 0.000 0.467 249 V N 8.647 128.269 119.914 -0.488 0.000 2.334 249 V HA 0.358 4.390 4.120 -0.147 0.000 0.281 249 V C -2.157 173.789 176.094 -0.246 0.000 1.016 249 V CA -1.915 60.061 62.300 -0.541 0.000 0.832 249 V CB 1.694 33.052 31.823 -0.774 0.000 0.999 249 V HN 0.711 nan 8.190 nan 0.000 0.439 250 P HA 0.114 nan 4.420 nan 0.000 0.271 250 P C 0.024 177.328 177.300 0.006 0.000 1.233 250 P CA -0.093 63.003 63.100 -0.007 0.000 0.789 250 P CB 0.366 32.103 31.700 0.062 0.000 0.951 251 S N 0.687 116.407 115.700 0.034 0.000 2.575 251 S HA 0.294 4.675 4.470 -0.147 0.000 0.295 251 S C 1.423 176.057 174.600 0.056 0.000 1.267 251 S CA 1.127 59.352 58.200 0.042 0.000 1.074 251 S CB -1.121 62.113 63.200 0.056 0.000 0.829 251 S HN 0.922 nan 8.310 nan 0.000 0.497 252 G N 3.147 111.985 108.800 0.063 0.000 2.147 252 G HA2 -0.256 3.616 3.960 -0.147 0.000 0.244 252 G HA3 -0.256 3.616 3.960 -0.147 0.000 0.244 252 G C 0.303 175.264 174.900 0.102 0.000 1.005 252 G CA 0.280 45.427 45.100 0.078 0.000 0.713 252 G HN 0.713 nan 8.290 nan 0.000 0.515 253 Q N -1.102 118.769 119.800 0.118 0.000 2.194 253 Q HA 0.220 4.471 4.340 -0.147 0.000 0.214 253 Q C 1.810 177.973 176.000 0.271 0.000 0.838 253 Q CA 0.217 56.133 55.803 0.189 0.000 0.972 253 Q CB 0.326 29.206 28.738 0.236 0.000 1.131 253 Q HN 0.544 nan 8.270 nan 0.000 0.498 254 E N 1.707 122.024 120.200 0.195 0.000 2.097 254 E HA -0.261 4.000 4.350 -0.147 0.000 0.196 254 E C 1.985 178.794 176.600 0.349 0.000 1.000 254 E CA 1.564 58.108 56.400 0.240 0.000 0.804 254 E CB -0.047 29.808 29.700 0.258 0.000 0.740 254 E HN 0.332 nan 8.360 nan 0.000 0.454 255 Q N 1.058 121.023 119.800 0.275 0.000 2.364 255 Q HA -0.166 4.086 4.340 -0.147 0.000 0.209 255 Q C 1.536 177.663 176.000 0.211 0.000 0.977 255 Q CA 1.327 57.265 55.803 0.226 0.000 0.885 255 Q CB -0.245 28.586 28.738 0.156 0.000 0.941 255 Q HN 0.314 nan 8.270 nan 0.000 0.464 256 R N -0.716 119.922 120.500 0.229 0.000 2.189 256 R HA 0.047 4.299 4.340 -0.147 0.000 0.218 256 R C 0.068 176.406 176.300 0.063 0.000 1.074 256 R CA 0.439 56.595 56.100 0.092 0.000 0.991 256 R CB 0.031 30.312 30.300 -0.031 0.000 0.883 256 R HN 0.209 nan 8.270 nan 0.000 0.457 257 Y N 0.772 121.188 120.300 0.193 0.000 2.320 257 Y HA 0.173 4.634 4.550 -0.148 0.000 0.334 257 Y C 0.445 176.613 175.900 0.447 0.000 1.055 257 Y CA -0.561 57.723 58.100 0.306 0.000 1.143 257 Y CB 1.684 40.256 38.460 0.187 0.000 1.193 257 Y HN -0.103 nan 8.280 nan 0.000 0.477 258 T N -0.289 114.622 114.554 0.596 0.000 2.861 258 T HA 0.437 4.699 4.350 -0.147 0.000 0.287 258 T C -0.774 174.006 174.700 0.133 0.000 1.003 258 T CA -0.861 61.439 62.100 0.333 0.000 0.977 258 T CB 1.015 69.975 68.868 0.153 0.000 0.996 258 T HN 0.749 nan 8.240 nan 0.000 0.448 259 c N 4.272 122.599 118.600 -0.455 0.000 2.350 259 c HA 0.568 5.050 4.570 -0.147 0.000 0.348 259 c C -0.319 173.442 174.090 -0.549 0.000 1.260 259 c CA -0.313 55.499 56.329 -0.862 0.000 1.966 259 c CB -0.723 41.015 42.510 -1.286 0.000 2.380 259 c HN 0.992 nan 8.230 nan 0.000 0.535 260 H N 3.955 122.845 119.070 -0.300 0.000 2.547 260 H HA 0.538 5.005 4.556 -0.148 0.000 0.342 260 H C -0.958 174.277 175.328 -0.155 0.000 1.048 260 H CA -0.330 55.623 56.048 -0.158 0.000 1.204 260 H CB 1.923 31.629 29.762 -0.093 0.000 1.493 260 H HN 0.512 nan 8.280 nan 0.000 0.511 261 V N 4.082 123.968 119.914 -0.047 0.000 2.487 261 V HA 0.239 4.271 4.120 -0.147 0.000 0.298 261 V C -0.416 175.660 176.094 -0.030 0.000 1.028 261 V CA -0.800 61.461 62.300 -0.066 0.000 0.860 261 V CB 1.959 33.728 31.823 -0.090 0.000 0.991 261 V HN 0.724 nan 8.190 nan 0.000 0.427 262 Q N 4.002 123.781 119.800 -0.035 0.000 2.340 262 Q HA 0.652 4.904 4.340 -0.147 0.000 0.268 262 Q C -1.052 174.938 176.000 -0.017 0.000 1.031 262 Q CA -0.599 55.191 55.803 -0.022 0.000 0.804 262 Q CB 2.658 31.375 28.738 -0.034 0.000 1.286 262 Q HN 0.819 nan 8.270 nan 0.000 0.448 263 H N 1.092 120.103 119.070 -0.098 0.000 3.079 263 H HA 0.060 4.524 4.556 -0.153 0.000 0.356 263 H C -0.312 174.989 175.328 -0.045 0.000 1.221 263 H CA -0.260 55.725 56.048 -0.106 0.000 1.185 263 H CB 2.113 31.778 29.762 -0.161 0.000 1.882 263 H HN 0.899 nan 8.280 nan 0.000 0.543 264 E N 2.200 122.083 120.200 -0.528 0.000 2.204 264 E HA -0.086 4.176 4.350 -0.147 0.000 0.195 264 E C 1.474 178.103 176.600 0.049 0.000 0.990 264 E CA 1.217 57.500 56.400 -0.195 0.000 0.821 264 E CB -0.162 29.395 29.700 -0.240 0.000 0.750 264 E HN 0.781 nan 8.360 nan 0.000 0.477 265 G N 0.641 109.635 108.800 0.323 0.000 2.534 265 G HA2 -0.031 3.841 3.960 -0.147 0.000 0.217 265 G HA3 -0.031 3.841 3.960 -0.147 0.000 0.217 265 G C 0.673 175.689 174.900 0.192 0.000 1.128 265 G CA -0.067 45.221 45.100 0.314 0.000 0.784 265 G HN 0.068 nan 8.290 nan 0.000 0.542 266 L N 1.139 122.462 121.223 0.168 0.000 2.326 266 L HA 0.251 4.502 4.340 -0.147 0.000 0.278 266 L C -0.731 176.175 176.870 0.061 0.000 1.092 266 L CA -1.733 53.162 54.840 0.091 0.000 0.810 266 L CB 1.644 43.745 42.059 0.070 0.000 1.153 266 L HN -0.049 nan 8.230 nan 0.000 0.439 267 P HA -0.092 nan 4.420 nan 0.000 0.221 267 P C -0.363 176.951 177.300 0.023 0.000 1.150 267 P CA 1.144 64.263 63.100 0.033 0.000 0.800 267 P CB 0.197 31.915 31.700 0.029 0.000 0.787 268 K N -1.075 119.338 120.400 0.022 0.000 2.551 268 K HA 0.521 4.753 4.320 -0.147 0.000 0.269 268 K C -3.319 173.291 176.600 0.016 0.000 0.949 268 K CA -2.172 54.125 56.287 0.016 0.000 0.849 268 K CB 1.497 34.005 32.500 0.013 0.000 1.411 268 K HN -0.342 nan 8.250 nan 0.000 0.432 269 P HA 0.101 nan 4.420 nan 0.000 0.269 269 P C -0.703 176.600 177.300 0.005 0.000 1.209 269 P CA -0.223 62.886 63.100 0.015 0.000 0.776 269 P CB 0.428 32.145 31.700 0.027 0.000 0.876 270 L N 1.934 123.147 121.223 -0.017 0.000 2.375 270 L HA 0.388 4.639 4.340 -0.147 0.000 0.271 270 L C 0.549 177.343 176.870 -0.127 0.000 1.107 270 L CA -0.003 54.805 54.840 -0.053 0.000 0.806 270 L CB 0.828 42.854 42.059 -0.056 0.000 1.146 270 L HN 0.303 nan 8.230 nan 0.000 0.447 271 T N 4.178 118.633 114.554 -0.166 0.000 2.833 271 T HA 0.554 4.815 4.350 -0.147 0.000 0.297 271 T C -0.353 174.213 174.700 -0.224 0.000 1.015 271 T CA -0.424 61.472 62.100 -0.340 0.000 0.963 271 T CB 0.676 69.388 68.868 -0.259 0.000 0.955 271 T HN 0.255 nan 8.240 nan 0.000 0.449 272 L N 3.069 124.140 121.223 -0.253 0.000 2.334 272 L HA 0.720 4.971 4.340 -0.147 0.000 0.276 272 L C 0.211 177.062 176.870 -0.031 0.000 1.014 272 L CA -1.043 53.728 54.840 -0.115 0.000 0.815 272 L CB 2.002 43.999 42.059 -0.103 0.000 1.268 272 L HN 0.368 nan 8.230 nan 0.000 0.428 273 R N 1.680 122.221 120.500 0.070 0.000 2.744 273 R HA 0.300 4.552 4.340 -0.147 0.000 0.279 273 R C -1.485 174.971 176.300 0.261 0.000 0.977 273 R CA -0.683 55.536 56.100 0.198 0.000 0.906 273 R CB 2.204 32.590 30.300 0.144 0.000 1.197 273 R HN 0.674 nan 8.270 nan 0.000 0.463 274 W N 6.035 127.459 121.300 0.207 0.000 2.437 274 W HA 0.178 4.749 4.660 -0.148 0.000 0.312 274 W C -0.903 175.681 176.519 0.108 0.000 1.242 274 W CA 0.329 57.770 57.345 0.160 0.000 1.340 274 W CB 0.436 30.010 29.460 0.191 0.000 1.327 274 W HN 0.799 nan 8.180 nan 0.000 0.476 275 E N 0.000 120.059 120.200 -0.235 0.000 2.725 275 E HA 0.000 4.262 4.350 -0.147 0.000 0.291 275 E CA 0.000 56.311 56.400 -0.148 0.000 0.976 275 E CB 0.000 29.689 29.700 -0.018 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440