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 1i7u_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 3.794 3.960 -0.276 0.000 0.244 1 G C 0.000 174.787 174.900 -0.188 0.000 0.946 1 G CA 0.000 45.055 45.100 -0.075 0.000 0.502 2 S N -0.212 115.343 115.700 -0.243 0.000 2.614 2 S HA 0.719 5.023 4.470 -0.276 0.000 0.265 2 S C -0.435 173.843 174.600 -0.537 0.000 1.303 2 S CA -0.377 57.689 58.200 -0.223 0.000 1.000 2 S CB 0.624 63.757 63.200 -0.113 0.000 0.935 2 S HN 0.566 nan 8.310 nan 0.000 0.551 3 H N -0.374 118.679 119.070 -0.028 0.000 2.990 3 H HA 0.630 5.018 4.556 -0.280 0.000 0.343 3 H C -0.788 174.517 175.328 -0.037 0.000 1.270 3 H CA -0.642 55.372 56.048 -0.056 0.000 1.118 3 H CB 1.824 31.494 29.762 -0.154 0.000 1.861 3 H HN 0.728 nan 8.280 nan 0.000 0.544 4 S N 0.667 116.447 115.700 0.134 0.000 2.570 4 S HA 0.607 4.911 4.470 -0.276 0.000 0.270 4 S C -0.916 173.762 174.600 0.131 0.000 1.149 4 S CA -0.964 57.300 58.200 0.107 0.000 0.837 4 S CB 2.771 66.015 63.200 0.074 0.000 1.124 4 S HN 0.600 nan 8.310 nan 0.000 0.465 5 M N 1.934 121.622 119.600 0.148 0.000 2.326 5 M HA 0.645 4.960 4.480 -0.276 0.000 0.306 5 M C -1.660 174.715 176.300 0.125 0.000 1.054 5 M CA -0.332 55.074 55.300 0.176 0.000 0.922 5 M CB 1.671 34.415 32.600 0.239 0.000 1.632 5 M HN 0.912 nan 8.290 nan 0.000 0.436 6 R N 3.374 123.884 120.500 0.018 0.000 2.626 6 R HA 0.476 4.651 4.340 -0.276 0.000 0.274 6 R C -2.114 173.896 176.300 -0.483 0.000 1.031 6 R CA -0.806 55.171 56.100 -0.205 0.000 0.898 6 R CB 1.972 32.087 30.300 -0.309 0.000 1.222 6 R HN 0.609 nan 8.270 nan 0.000 0.455 7 Y N 1.351 121.317 120.300 -0.557 0.000 2.364 7 Y HA 0.480 4.868 4.550 -0.270 0.000 0.340 7 Y C -0.560 174.619 175.900 -1.202 0.000 0.975 7 Y CA -0.659 56.978 58.100 -0.771 0.000 1.089 7 Y CB 1.474 39.427 38.460 -0.844 0.000 1.192 7 Y HN 0.396 nan 8.280 nan 0.000 0.454 8 F N 3.761 123.334 119.950 -0.629 0.000 2.467 8 F HA 0.588 5.066 4.527 -0.082 0.000 0.336 8 F C -1.105 174.261 175.800 -0.722 0.000 1.123 8 F CA -1.059 56.635 58.000 -0.509 0.000 0.964 8 F CB 1.019 39.880 39.000 -0.231 0.000 1.136 8 F HN 0.199 nan 8.300 nan 0.000 0.447 9 F N 0.661 120.629 119.950 0.030 0.000 2.529 9 F HA 0.660 5.033 4.527 -0.256 0.000 0.320 9 F C -0.132 175.615 175.800 -0.089 0.000 1.118 9 F CA -0.905 57.045 58.000 -0.084 0.000 0.915 9 F CB 2.347 41.381 39.000 0.057 0.000 1.161 9 F HN 0.216 nan 8.300 nan 0.000 0.445 10 T N 1.255 115.795 114.554 -0.024 0.000 2.881 10 T HA 0.450 4.634 4.350 -0.276 0.000 0.291 10 T C -0.927 173.821 174.700 0.080 0.000 0.990 10 T CA -0.785 61.333 62.100 0.031 0.000 0.976 10 T CB 1.639 70.503 68.868 -0.008 0.000 0.970 10 T HN 0.512 nan 8.240 nan 0.000 0.438 11 S N 2.441 118.272 115.700 0.218 0.000 2.519 11 S HA 0.732 5.036 4.470 -0.276 0.000 0.309 11 S C -0.841 173.884 174.600 0.210 0.000 1.100 11 S CA -0.515 57.874 58.200 0.315 0.000 1.059 11 S CB 0.605 64.070 63.200 0.441 0.000 1.008 11 S HN 0.503 nan 8.310 nan 0.000 0.478 12 V N 4.736 124.754 119.914 0.174 0.000 2.483 12 V HA 0.511 4.466 4.120 -0.276 0.000 0.297 12 V C 0.171 176.337 176.094 0.120 0.000 1.027 12 V CA -0.900 61.475 62.300 0.125 0.000 0.855 12 V CB 1.750 33.617 31.823 0.074 0.000 0.995 12 V HN 0.970 nan 8.190 nan 0.000 0.424 13 S N 4.688 120.462 115.700 0.125 0.000 2.601 13 S HA 0.662 4.966 4.470 -0.276 0.000 0.271 13 S C 0.062 174.706 174.600 0.072 0.000 1.305 13 S CA -0.786 57.480 58.200 0.111 0.000 1.022 13 S CB 0.813 64.099 63.200 0.144 0.000 0.940 13 S HN 0.914 nan 8.310 nan 0.000 0.525 14 R N -0.482 120.055 120.500 0.061 0.000 2.754 14 R HA 0.354 4.528 4.340 -0.276 0.000 0.255 14 R C -3.416 172.907 176.300 0.038 0.000 1.723 14 R CA -1.599 54.524 56.100 0.039 0.000 1.596 14 R CB -0.249 30.070 30.300 0.032 0.000 1.424 14 R HN 0.336 nan 8.270 nan 0.000 0.662 15 P HA -0.052 nan 4.420 nan 0.000 0.261 15 P C 0.932 178.248 177.300 0.027 0.000 1.165 15 P CA 1.944 65.068 63.100 0.039 0.000 0.759 15 P CB 0.622 32.349 31.700 0.045 0.000 0.772 16 G N 3.046 111.861 108.800 0.024 0.000 2.155 16 G HA2 -0.320 3.474 3.960 -0.276 0.000 0.257 16 G HA3 -0.320 3.474 3.960 -0.276 0.000 0.257 16 G C 0.527 175.436 174.900 0.016 0.000 0.983 16 G CA -0.023 45.087 45.100 0.018 0.000 0.676 16 G HN 0.605 nan 8.290 nan 0.000 0.528 17 R N -0.526 119.986 120.500 0.019 0.000 2.637 17 R HA 0.502 4.676 4.340 -0.276 0.000 0.446 17 R C 1.045 177.357 176.300 0.021 0.000 1.024 17 R CA 0.327 56.437 56.100 0.017 0.000 1.080 17 R CB 0.667 30.976 30.300 0.015 0.000 1.421 17 R HN 1.517 nan 8.270 nan 0.000 0.593 18 G N 1.717 110.530 108.800 0.023 0.000 2.698 18 G HA2 -0.275 3.519 3.960 -0.276 0.000 0.225 18 G HA3 -0.275 3.519 3.960 -0.276 0.000 0.225 18 G C -0.491 174.429 174.900 0.035 0.000 1.345 18 G CA -0.475 44.640 45.100 0.026 0.000 0.871 18 G HN 0.396 nan 8.290 nan 0.000 0.540 19 E N 0.187 120.411 120.200 0.039 0.000 2.371 19 E HA 0.544 4.728 4.350 -0.276 0.000 0.257 19 E C -2.407 174.234 176.600 0.069 0.000 1.134 19 E CA -1.392 55.038 56.400 0.050 0.000 0.919 19 E CB 0.504 30.233 29.700 0.048 0.000 1.025 19 E HN 0.317 nan 8.360 nan 0.000 0.438 20 P HA -0.032 nan 4.420 nan 0.000 0.267 20 P C -0.834 176.553 177.300 0.145 0.000 1.200 20 P CA 0.134 63.304 63.100 0.117 0.000 0.772 20 P CB 0.457 32.241 31.700 0.141 0.000 0.855 21 R N 2.406 122.991 120.500 0.142 0.000 2.349 21 R HA 0.488 4.662 4.340 -0.276 0.000 0.299 21 R C -1.208 175.242 176.300 0.250 0.000 1.027 21 R CA -0.441 55.750 56.100 0.152 0.000 0.958 21 R CB 0.179 30.527 30.300 0.081 0.000 1.047 21 R HN 0.369 nan 8.270 nan 0.000 0.468 22 F N 6.132 126.153 119.950 0.119 0.000 2.493 22 F HA 0.505 4.875 4.527 -0.262 0.000 0.329 22 F C -1.270 174.643 175.800 0.188 0.000 1.126 22 F CA -0.967 57.150 58.000 0.194 0.000 0.937 22 F CB 1.089 40.253 39.000 0.273 0.000 1.146 22 F HN 0.259 nan 8.300 nan 0.000 0.442 23 I N 5.532 125.821 120.570 -0.469 0.000 2.466 23 I HA 0.603 4.607 4.170 -0.276 0.000 0.289 23 I C -0.596 175.227 176.117 -0.490 0.000 1.026 23 I CA -0.753 60.345 61.300 -0.336 0.000 1.078 23 I CB 1.199 39.097 38.000 -0.169 0.000 1.249 23 I HN 0.742 nan 8.210 nan 0.000 0.429 24 A N 6.657 129.350 122.820 -0.212 0.000 2.355 24 A HA 0.883 5.037 4.320 -0.276 0.000 0.317 24 A C -0.709 176.830 177.584 -0.074 0.000 1.094 24 A CA -0.531 51.434 52.037 -0.120 0.000 0.764 24 A CB 1.912 21.047 19.000 0.225 0.000 1.230 24 A HN 0.616 nan 8.150 nan 0.000 0.448 25 V N -0.511 119.327 119.914 -0.128 0.000 2.925 25 V HA 0.990 4.945 4.120 -0.276 0.000 0.311 25 V C -0.003 176.053 176.094 -0.063 0.000 1.104 25 V CA -0.117 62.134 62.300 -0.081 0.000 0.954 25 V CB 1.513 33.331 31.823 -0.008 0.000 1.022 25 V HN 1.528 nan 8.190 nan 0.000 0.427 26 G N 1.819 110.441 108.800 -0.297 0.000 2.495 26 G HA2 0.727 4.521 3.960 -0.276 0.000 0.318 26 G HA3 0.727 4.521 3.960 -0.276 0.000 0.318 26 G C -2.019 172.665 174.900 -0.360 0.000 1.257 26 G CA -0.670 44.100 45.100 -0.550 0.000 0.962 26 G HN 0.696 nan 8.290 nan 0.000 0.483 27 Y N 0.158 120.489 120.300 0.052 0.000 2.512 27 Y HA 0.563 5.013 4.550 -0.167 0.000 0.348 27 Y C -0.214 175.917 175.900 0.385 0.000 0.990 27 Y CA -0.815 57.491 58.100 0.344 0.000 1.033 27 Y CB 2.980 41.613 38.460 0.290 0.000 1.259 27 Y HN 0.377 nan 8.280 nan 0.000 0.461 28 V N 4.038 124.262 119.914 0.516 0.000 2.407 28 V HA 0.307 4.261 4.120 -0.276 0.000 0.291 28 V C -0.354 175.937 176.094 0.329 0.000 1.018 28 V CA -0.753 61.715 62.300 0.280 0.000 0.842 28 V CB 0.892 32.759 31.823 0.073 0.000 0.996 28 V HN 0.981 nan 8.190 nan 0.000 0.426 29 D N 3.283 123.842 120.400 0.265 0.000 3.608 29 D HA -0.225 4.249 4.640 -0.276 0.000 0.152 29 D C 0.471 176.949 176.300 0.297 0.000 0.971 29 D CA 1.719 55.861 54.000 0.237 0.000 1.072 29 D CB -0.245 40.719 40.800 0.273 0.000 0.507 29 D HN 0.699 nan 8.370 nan 0.000 0.520 30 D N 0.681 121.285 120.400 0.340 0.000 2.395 30 D HA 0.140 4.614 4.640 -0.276 0.000 0.226 30 D C -0.262 176.471 176.300 0.722 0.000 1.146 30 D CA 0.425 54.681 54.000 0.426 0.000 0.830 30 D CB 0.144 41.068 40.800 0.206 0.000 0.958 30 D HN 0.040 nan 8.370 nan 0.000 0.501 31 T N 0.925 115.882 114.554 0.670 0.000 2.791 31 T HA 0.168 4.352 4.350 -0.276 0.000 0.288 31 T C 0.038 174.934 174.700 0.326 0.000 0.999 31 T CA -0.549 61.853 62.100 0.502 0.000 0.952 31 T CB 2.504 71.637 68.868 0.441 0.000 0.938 31 T HN -0.032 nan 8.240 nan 0.000 0.444 32 Q N 2.244 121.994 119.800 -0.084 0.000 2.340 32 Q HA 0.327 4.501 4.340 -0.276 0.000 0.249 32 Q C -0.170 175.742 176.000 -0.147 0.000 0.957 32 Q CA -0.130 55.295 55.803 -0.630 0.000 0.882 32 Q CB 0.382 28.626 28.738 -0.824 0.000 1.235 32 Q HN 0.821 nan 8.270 nan 0.000 0.439 33 F N 1.563 121.295 119.950 -0.363 0.000 2.876 33 F HA 0.314 4.671 4.527 -0.284 0.000 0.344 33 F C -0.590 175.052 175.800 -0.263 0.000 1.029 33 F CA -0.369 57.384 58.000 -0.411 0.000 1.154 33 F CB 0.300 38.925 39.000 -0.624 0.000 1.040 33 F HN 0.196 nan 8.300 nan 0.000 0.576 34 V N 0.353 119.860 119.914 -0.678 0.000 3.188 34 V HA 0.874 4.828 4.120 -0.276 0.000 0.305 34 V C -0.927 175.020 176.094 -0.245 0.000 1.232 34 V CA -1.130 60.958 62.300 -0.353 0.000 1.043 34 V CB 1.968 33.594 31.823 -0.328 0.000 1.068 34 V HN 0.631 nan 8.190 nan 0.000 0.439 35 R N 1.388 121.847 120.500 -0.069 0.000 2.692 35 R HA 0.849 5.023 4.340 -0.276 0.000 0.269 35 R C -2.320 174.056 176.300 0.128 0.000 1.030 35 R CA -0.675 55.413 56.100 -0.020 0.000 0.882 35 R CB 2.026 32.280 30.300 -0.075 0.000 1.250 35 R HN 1.063 nan 8.270 nan 0.000 0.465 36 F N 1.349 121.289 119.950 -0.016 0.000 2.588 36 F HA 0.451 4.809 4.527 -0.281 0.000 0.314 36 F C -1.916 173.908 175.800 0.039 0.000 1.134 36 F CA -0.651 57.376 58.000 0.045 0.000 0.961 36 F CB 2.442 41.519 39.000 0.129 0.000 1.239 36 F HN 0.729 nan 8.300 nan 0.000 0.448 37 D N 2.646 122.569 120.400 -0.795 0.000 2.620 37 D HA 0.212 4.687 4.640 -0.276 0.000 0.252 37 D C 0.506 176.370 176.300 -0.727 0.000 1.207 37 D CA 0.020 53.709 54.000 -0.518 0.000 0.884 37 D CB 2.113 42.742 40.800 -0.284 0.000 1.262 37 D HN 0.516 nan 8.370 nan 0.000 0.552 38 S N 2.490 117.989 115.700 -0.336 0.000 2.469 38 S HA -0.149 4.155 4.470 -0.276 0.000 0.238 38 S C 0.936 175.485 174.600 -0.085 0.000 0.998 38 S CA 0.824 58.961 58.200 -0.105 0.000 0.957 38 S CB 0.097 63.442 63.200 0.240 0.000 0.764 38 S HN 0.385 nan 8.310 nan 0.000 0.514 39 D N 1.842 122.181 120.400 -0.101 0.000 2.346 39 D HA 0.417 4.891 4.640 -0.276 0.000 0.206 39 D C 0.944 177.191 176.300 -0.090 0.000 1.001 39 D CA 0.592 54.553 54.000 -0.064 0.000 0.871 39 D CB -0.016 40.759 40.800 -0.042 0.000 0.943 39 D HN 0.593 nan 8.370 nan 0.000 0.518 40 A N 0.349 123.077 122.820 -0.152 0.000 2.386 40 A HA 0.496 4.650 4.320 -0.276 0.000 0.246 40 A C 1.521 179.046 177.584 -0.098 0.000 1.089 40 A CA 0.400 52.356 52.037 -0.135 0.000 0.790 40 A CB 0.530 19.420 19.000 -0.184 0.000 1.042 40 A HN 0.135 nan 8.150 nan 0.000 0.497 41 A N 0.615 123.393 122.820 -0.070 0.000 1.897 41 A HA 0.001 4.155 4.320 -0.276 0.000 0.215 41 A C 2.442 180.008 177.584 -0.029 0.000 1.181 41 A CA 2.068 54.080 52.037 -0.042 0.000 0.620 41 A CB -1.194 17.785 19.000 -0.036 0.000 0.821 41 A HN 1.690 nan 8.150 nan 0.000 0.443 42 S N -1.615 114.062 115.700 -0.038 0.000 2.383 42 S HA -0.228 4.076 4.470 -0.276 0.000 0.229 42 S C 0.937 175.558 174.600 0.035 0.000 1.030 42 S CA 1.430 59.622 58.200 -0.012 0.000 1.002 42 S CB -0.375 62.809 63.200 -0.027 0.000 0.829 42 S HN 0.549 nan 8.310 nan 0.000 0.467 43 Q N 0.241 120.064 119.800 0.039 0.000 2.487 43 Q HA -0.125 4.049 4.340 -0.276 0.000 0.279 43 Q C -0.472 175.730 176.000 0.337 0.000 1.228 43 Q CA 0.999 56.913 55.803 0.184 0.000 0.873 43 Q CB -1.617 27.210 28.738 0.149 0.000 1.260 43 Q HN 0.779 nan 8.270 nan 0.000 0.471 44 R N -0.700 119.980 120.500 0.300 0.000 2.808 44 R HA 0.592 4.766 4.340 -0.276 0.000 0.272 44 R C -0.095 176.435 176.300 0.383 0.000 0.995 44 R CA -1.210 55.067 56.100 0.294 0.000 0.917 44 R CB 1.012 31.395 30.300 0.140 0.000 1.217 44 R HN 0.090 nan 8.270 nan 0.000 0.471 45 M N 1.761 121.565 119.600 0.339 0.000 2.228 45 M HA 0.121 4.435 4.480 -0.276 0.000 0.351 45 M C -0.829 175.630 176.300 0.264 0.000 1.233 45 M CA 1.034 56.542 55.300 0.348 0.000 1.129 45 M CB 0.511 33.282 32.600 0.284 0.000 1.604 45 M HN 0.405 nan 8.290 nan 0.000 0.457 46 E N 6.005 126.295 120.200 0.150 0.000 2.288 46 E HA 0.531 4.715 4.350 -0.276 0.000 0.268 46 E C -2.609 173.945 176.600 -0.077 0.000 0.885 46 E CA -2.158 54.180 56.400 -0.103 0.000 0.767 46 E CB 1.421 31.051 29.700 -0.118 0.000 1.220 46 E HN 0.484 nan 8.360 nan 0.000 0.427 47 P HA 0.148 nan 4.420 nan 0.000 0.275 47 P C -0.281 176.939 177.300 -0.133 0.000 1.227 47 P CA -0.332 62.719 63.100 -0.082 0.000 0.781 47 P CB 1.008 32.587 31.700 -0.203 0.000 0.906 48 R N 0.879 121.291 120.500 -0.145 0.000 2.566 48 R HA 0.520 4.694 4.340 -0.276 0.000 0.388 48 R C -0.102 176.079 176.300 -0.199 0.000 0.989 48 R CA -0.293 55.704 56.100 -0.171 0.000 1.164 48 R CB 0.795 30.984 30.300 -0.185 0.000 1.459 48 R HN 0.579 nan 8.270 nan 0.000 0.553 49 A N 0.660 123.310 122.820 -0.283 0.000 2.520 49 A HA 0.602 4.756 4.320 -0.276 0.000 0.298 49 A C -2.352 174.987 177.584 -0.409 0.000 1.051 49 A CA -1.152 50.649 52.037 -0.392 0.000 0.690 49 A CB 1.982 20.552 19.000 -0.718 0.000 1.281 49 A HN -0.184 nan 8.150 nan 0.000 0.402 50 P HA -0.140 nan 4.420 nan 0.000 0.216 50 P C 1.418 178.695 177.300 -0.039 0.000 1.150 50 P CA 1.688 64.734 63.100 -0.089 0.000 0.837 50 P CB -0.047 31.660 31.700 0.013 0.000 0.786 51 W N -1.065 120.250 121.300 0.025 0.000 2.525 51 W HA 0.025 4.513 4.660 -0.287 0.000 0.259 51 W C 1.181 177.722 176.519 0.037 0.000 1.253 51 W CA 0.143 57.501 57.345 0.021 0.000 1.262 51 W CB -1.323 28.133 29.460 -0.008 0.000 1.122 51 W HN -0.051 nan 8.180 nan 0.000 0.607 52 I N 1.451 121.859 120.570 -0.270 0.000 3.783 52 I HA -0.004 4.001 4.170 -0.276 0.000 0.310 52 I C 2.107 178.341 176.117 0.194 0.000 1.274 52 I CA 0.648 61.878 61.300 -0.116 0.000 1.294 52 I CB -0.282 37.512 38.000 -0.344 0.000 1.051 52 I HN -0.137 nan 8.210 nan 0.000 0.435 53 E N -0.099 120.183 120.200 0.136 0.000 2.268 53 E HA -0.226 3.958 4.350 -0.276 0.000 0.195 53 E C 1.650 178.395 176.600 0.240 0.000 0.995 53 E CA 0.724 57.239 56.400 0.191 0.000 0.836 53 E CB -0.062 29.659 29.700 0.036 0.000 0.763 53 E HN 0.631 nan 8.360 nan 0.000 0.491 54 Q N 0.532 120.446 119.800 0.191 0.000 2.435 54 Q HA -0.030 4.144 4.340 -0.276 0.000 0.207 54 Q C 0.191 176.301 176.000 0.184 0.000 0.956 54 Q CA 0.299 56.203 55.803 0.170 0.000 0.917 54 Q CB 0.312 29.132 28.738 0.136 0.000 0.997 54 Q HN 0.158 nan 8.270 nan 0.000 0.497 55 E N 0.810 121.116 120.200 0.176 0.000 2.413 55 E HA 0.048 4.232 4.350 -0.276 0.000 0.263 55 E C 0.255 177.002 176.600 0.244 0.000 1.015 55 E CA 0.200 56.625 56.400 0.041 0.000 0.916 55 E CB 0.691 30.088 29.700 -0.506 0.000 0.947 55 E HN 0.230 nan 8.360 nan 0.000 0.440 56 G N 3.009 111.930 108.800 0.202 0.000 2.653 56 G HA2 0.097 3.891 3.960 -0.276 0.000 0.265 56 G HA3 0.097 3.891 3.960 -0.276 0.000 0.265 56 G C -1.341 173.777 174.900 0.363 0.000 1.237 56 G CA -0.746 44.512 45.100 0.264 0.000 0.946 56 G HN 0.342 nan 8.290 nan 0.000 0.522 57 P HA -0.117 nan 4.420 nan 0.000 0.220 57 P C 1.208 178.656 177.300 0.246 0.000 1.148 57 P CA 1.181 64.470 63.100 0.315 0.000 0.803 57 P CB 0.337 32.159 31.700 0.204 0.000 0.782 58 E N -0.010 120.308 120.200 0.195 0.000 2.077 58 E HA -0.224 3.960 4.350 -0.276 0.000 0.193 58 E C 2.132 178.811 176.600 0.131 0.000 0.989 58 E CA 1.223 57.713 56.400 0.150 0.000 0.800 58 E CB -1.342 28.445 29.700 0.146 0.000 0.746 58 E HN 0.223 nan 8.360 nan 0.000 0.452 59 Y N -0.765 119.534 120.300 -0.002 0.000 2.114 59 Y HA -0.189 4.193 4.550 -0.280 0.000 0.284 59 Y C 1.869 177.616 175.900 -0.256 0.000 1.143 59 Y CA 2.320 60.319 58.100 -0.169 0.000 1.135 59 Y CB -0.606 37.659 38.460 -0.325 0.000 0.980 59 Y HN 0.110 nan 8.280 nan 0.000 0.499 60 W N 0.738 122.149 121.300 0.185 0.000 2.363 60 W HA -0.161 4.329 4.660 -0.282 0.000 0.296 60 W C 2.104 178.606 176.519 -0.028 0.000 1.212 60 W CA 1.076 58.457 57.345 0.061 0.000 1.260 60 W CB -0.378 29.162 29.460 0.134 0.000 1.131 60 W HN 0.072 nan 8.180 nan 0.000 0.530 61 D N -0.595 119.914 120.400 0.182 0.000 2.144 61 D HA -0.106 4.368 4.640 -0.276 0.000 0.200 61 D C 2.401 178.700 176.300 -0.002 0.000 0.978 61 D CA 1.759 55.816 54.000 0.095 0.000 0.833 61 D CB -1.057 39.797 40.800 0.090 0.000 0.961 61 D HN 0.200 nan 8.370 nan 0.000 0.470 62 G N 0.831 109.591 108.800 -0.066 0.000 2.402 62 G HA2 -0.212 3.582 3.960 -0.276 0.000 0.216 62 G HA3 -0.212 3.582 3.960 -0.276 0.000 0.216 62 G C 1.509 176.282 174.900 -0.212 0.000 1.162 62 G CA 0.400 45.424 45.100 -0.127 0.000 0.777 62 G HN 0.137 nan 8.290 nan 0.000 0.539 63 E N 0.456 120.450 120.200 -0.343 0.000 2.152 63 E HA -0.051 4.133 4.350 -0.276 0.000 0.192 63 E C 2.697 179.176 176.600 -0.201 0.000 0.983 63 E CA 0.959 57.146 56.400 -0.356 0.000 0.818 63 E CB -0.569 28.810 29.700 -0.534 0.000 0.758 63 E HN 0.306 nan 8.360 nan 0.000 0.467 64 T N 1.111 115.608 114.554 -0.095 0.000 2.777 64 T HA -0.137 4.047 4.350 -0.276 0.000 0.266 64 T C 1.961 176.577 174.700 -0.139 0.000 1.040 64 T CA 1.403 63.463 62.100 -0.066 0.000 1.141 64 T CB -0.041 68.855 68.868 0.048 0.000 0.868 64 T HN 0.154 nan 8.240 nan 0.000 0.444 65 R N 1.173 121.611 120.500 -0.103 0.000 2.073 65 R HA -0.070 4.104 4.340 -0.276 0.000 0.234 65 R C 2.256 178.477 176.300 -0.131 0.000 1.134 65 R CA 1.509 57.550 56.100 -0.099 0.000 0.952 65 R CB -0.053 30.207 30.300 -0.066 0.000 0.850 65 R HN 0.290 nan 8.270 nan 0.000 0.433 66 K N -0.154 120.161 120.400 -0.141 0.000 2.057 66 K HA -0.088 4.066 4.320 -0.276 0.000 0.206 66 K C 2.035 178.549 176.600 -0.142 0.000 1.050 66 K CA 1.302 57.523 56.287 -0.110 0.000 0.935 66 K CB -0.227 32.199 32.500 -0.123 0.000 0.715 66 K HN 0.073 nan 8.250 nan 0.000 0.439 67 V N 3.016 122.746 119.914 -0.308 0.000 2.515 67 V HA -0.245 3.709 4.120 -0.276 0.000 0.250 67 V C 2.090 177.885 176.094 -0.498 0.000 1.058 67 V CA 1.781 63.827 62.300 -0.424 0.000 1.064 67 V CB -0.320 31.224 31.823 -0.465 0.000 0.675 67 V HN 0.370 nan 8.190 nan 0.000 0.461 68 K N 0.396 120.500 120.400 -0.494 0.000 2.217 68 K HA 0.045 4.200 4.320 -0.276 0.000 0.202 68 K C 2.040 178.468 176.600 -0.287 0.000 1.051 68 K CA 1.367 57.406 56.287 -0.414 0.000 0.952 68 K CB -0.477 31.875 32.500 -0.247 0.000 0.736 68 K HN 0.408 nan 8.250 nan 0.000 0.453 69 A N 2.020 124.711 122.820 -0.215 0.000 1.929 69 A HA -0.117 4.037 4.320 -0.276 0.000 0.216 69 A C 1.878 179.281 177.584 -0.301 0.000 1.176 69 A CA 1.004 52.920 52.037 -0.201 0.000 0.628 69 A CB -0.821 18.095 19.000 -0.140 0.000 0.816 69 A HN 0.392 nan 8.150 nan 0.000 0.444 70 H N -1.074 117.716 119.070 -0.466 0.000 2.321 70 H HA -0.109 4.282 4.556 -0.276 0.000 0.300 70 H C 2.683 177.423 175.328 -0.980 0.000 1.087 70 H CA 1.487 57.138 56.048 -0.661 0.000 1.319 70 H CB -0.030 29.475 29.762 -0.428 0.000 1.379 70 H HN 0.578 nan 8.280 nan 0.000 0.501 71 S N 0.243 115.366 115.700 -0.962 0.000 2.353 71 S HA -0.185 4.120 4.470 -0.276 0.000 0.222 71 S C 2.142 176.365 174.600 -0.628 0.000 1.035 71 S CA 1.241 58.615 58.200 -1.377 0.000 1.025 71 S CB -0.013 62.758 63.200 -0.715 0.000 0.902 71 S HN 0.345 nan 8.310 nan 0.000 0.440 72 Q N 0.379 119.943 119.800 -0.393 0.000 2.096 72 Q HA -0.076 4.098 4.340 -0.276 0.000 0.204 72 Q C 2.389 178.248 176.000 -0.236 0.000 0.982 72 Q CA 1.898 57.559 55.803 -0.236 0.000 0.850 72 Q CB -1.376 27.256 28.738 -0.177 0.000 0.901 72 Q HN 0.589 nan 8.270 nan 0.000 0.422 73 T N 0.464 114.808 114.554 -0.350 0.000 2.812 73 T HA -0.096 4.088 4.350 -0.276 0.000 0.264 73 T C 1.410 175.995 174.700 -0.191 0.000 1.042 73 T CA 1.148 63.065 62.100 -0.306 0.000 1.140 73 T CB -0.178 68.432 68.868 -0.430 0.000 0.870 73 T HN 0.342 nan 8.240 nan 0.000 0.445 74 H N 0.610 119.610 119.070 -0.117 0.000 2.546 74 H HA 0.170 4.562 4.556 -0.274 0.000 0.277 74 H C 2.308 177.664 175.328 0.046 0.000 1.004 74 H CA 0.607 56.669 56.048 0.023 0.000 1.231 74 H CB -0.107 29.741 29.762 0.144 0.000 1.382 74 H HN 0.301 nan 8.280 nan 0.000 0.580 75 R N 0.644 121.176 120.500 0.054 0.000 2.075 75 R HA -0.045 4.129 4.340 -0.276 0.000 0.226 75 R C 1.817 178.139 176.300 0.036 0.000 1.114 75 R CA 0.857 56.996 56.100 0.064 0.000 0.972 75 R CB -0.041 30.264 30.300 0.009 0.000 0.869 75 R HN 0.017 nan 8.270 nan 0.000 0.437 76 V N 1.736 121.644 119.914 -0.010 0.000 2.515 76 V HA -0.187 3.767 4.120 -0.276 0.000 0.250 76 V C 1.532 177.601 176.094 -0.042 0.000 1.058 76 V CA 1.820 64.100 62.300 -0.033 0.000 1.064 76 V CB -0.444 31.344 31.823 -0.058 0.000 0.675 76 V HN 0.353 nan 8.190 nan 0.000 0.461 77 D N 0.281 120.681 120.400 0.001 0.000 2.182 77 D HA -0.161 4.313 4.640 -0.276 0.000 0.201 77 D C 2.114 178.356 176.300 -0.097 0.000 0.986 77 D CA 1.193 55.173 54.000 -0.032 0.000 0.847 77 D CB -0.167 40.694 40.800 0.101 0.000 0.942 77 D HN 0.353 nan 8.370 nan 0.000 0.467 78 L N 0.393 121.613 121.223 -0.005 0.000 2.046 78 L HA -0.109 4.065 4.340 -0.276 0.000 0.208 78 L C 2.583 179.413 176.870 -0.067 0.000 1.077 78 L CA 1.474 56.323 54.840 0.015 0.000 0.747 78 L CB -0.590 41.535 42.059 0.110 0.000 0.896 78 L HN 0.089 nan 8.230 nan 0.000 0.432 79 G N -1.175 107.580 108.800 -0.075 0.000 2.402 79 G HA2 -0.217 3.577 3.960 -0.276 0.000 0.216 79 G HA3 -0.217 3.577 3.960 -0.276 0.000 0.216 79 G C 1.560 176.332 174.900 -0.213 0.000 1.162 79 G CA 1.184 46.221 45.100 -0.105 0.000 0.777 79 G HN 0.290 nan 8.290 nan 0.000 0.539 80 T N 1.343 115.717 114.554 -0.300 0.000 2.708 80 T HA -0.086 4.098 4.350 -0.276 0.000 0.266 80 T C 2.297 176.507 174.700 -0.817 0.000 1.037 80 T CA 0.954 62.725 62.100 -0.548 0.000 1.146 80 T CB -0.176 68.359 68.868 -0.554 0.000 0.865 80 T HN 0.054 nan 8.240 nan 0.000 0.435 81 L N 0.772 121.615 121.223 -0.633 0.000 2.156 81 L HA 0.127 4.302 4.340 -0.276 0.000 0.208 81 L C 2.533 179.240 176.870 -0.271 0.000 1.095 81 L CA 1.348 55.844 54.840 -0.575 0.000 0.770 81 L CB -0.700 40.823 42.059 -0.893 0.000 0.914 81 L HN 0.137 nan 8.230 nan 0.000 0.439 82 R N -0.524 119.847 120.500 -0.215 0.000 2.105 82 R HA -0.159 4.016 4.340 -0.276 0.000 0.239 82 R C 2.160 178.428 176.300 -0.053 0.000 1.135 82 R CA 1.494 57.540 56.100 -0.090 0.000 0.967 82 R CB -0.515 29.737 30.300 -0.080 0.000 0.861 82 R HN 0.431 nan 8.270 nan 0.000 0.442 83 G N -0.398 108.316 108.800 -0.143 0.000 2.404 83 G HA2 -0.246 3.548 3.960 -0.276 0.000 0.215 83 G HA3 -0.246 3.548 3.960 -0.276 0.000 0.215 83 G C 0.922 175.808 174.900 -0.022 0.000 1.174 83 G CA 0.439 45.479 45.100 -0.099 0.000 0.780 83 G HN 0.274 nan 8.290 nan 0.000 0.537 84 Y N 0.090 120.276 120.300 -0.190 0.000 2.193 84 Y HA -0.099 4.285 4.550 -0.277 0.000 0.285 84 Y C 2.196 177.878 175.900 -0.364 0.000 1.166 84 Y CA 0.358 58.259 58.100 -0.332 0.000 1.181 84 Y CB -0.787 37.355 38.460 -0.529 0.000 0.976 84 Y HN 0.322 nan 8.280 nan 0.000 0.520 85 Y N -0.577 119.788 120.300 0.109 0.000 2.457 85 Y HA 0.133 4.517 4.550 -0.276 0.000 0.263 85 Y C 0.908 176.840 175.900 0.054 0.000 1.164 85 Y CA -0.265 57.886 58.100 0.085 0.000 1.274 85 Y CB -0.505 38.025 38.460 0.116 0.000 1.097 85 Y HN 0.090 nan 8.280 nan 0.000 0.523 86 N N 1.678 120.461 118.700 0.138 0.000 2.688 86 N HA -0.238 4.336 4.740 -0.276 0.000 0.258 86 N C -0.940 174.628 175.510 0.097 0.000 1.016 86 N CA 0.529 53.632 53.050 0.089 0.000 0.747 86 N CB -0.791 37.740 38.487 0.073 0.000 0.895 86 N HN 0.500 nan 8.380 nan 0.000 0.543 87 Q N -0.269 119.586 119.800 0.091 0.000 2.215 87 Q HA 0.505 4.679 4.340 -0.276 0.000 0.256 87 Q C 0.335 176.379 176.000 0.073 0.000 0.972 87 Q CA -0.578 55.277 55.803 0.086 0.000 0.889 87 Q CB 1.203 29.973 28.738 0.054 0.000 1.281 87 Q HN 0.536 nan 8.270 nan 0.000 0.456 88 S N -0.072 115.685 115.700 0.094 0.000 2.593 88 S HA 0.054 4.358 4.470 -0.276 0.000 0.269 88 S C 0.401 175.058 174.600 0.095 0.000 1.334 88 S CA -0.464 57.785 58.200 0.081 0.000 1.015 88 S CB 0.682 63.926 63.200 0.074 0.000 0.912 88 S HN 0.652 nan 8.310 nan 0.000 0.541 89 E N 0.791 121.032 120.200 0.069 0.000 2.502 89 E HA 0.062 4.247 4.350 -0.276 0.000 0.194 89 E C 1.779 178.424 176.600 0.075 0.000 1.062 89 E CA 0.508 56.949 56.400 0.069 0.000 0.867 89 E CB -0.191 29.534 29.700 0.043 0.000 0.888 89 E HN 0.788 nan 8.360 nan 0.000 0.510 90 A N 1.538 124.402 122.820 0.073 0.000 1.975 90 A HA 0.129 4.283 4.320 -0.276 0.000 0.215 90 A C 1.530 179.147 177.584 0.054 0.000 1.170 90 A CA 0.716 52.785 52.037 0.054 0.000 0.656 90 A CB -0.242 18.781 19.000 0.039 0.000 0.821 90 A HN 0.232 nan 8.150 nan 0.000 0.449 91 G N -0.444 108.406 108.800 0.083 0.000 2.539 91 G HA2 0.405 4.199 3.960 -0.276 0.000 0.258 91 G HA3 0.405 4.199 3.960 -0.276 0.000 0.258 91 G C -0.029 174.864 174.900 -0.013 0.000 1.202 91 G CA 0.444 45.550 45.100 0.010 0.000 0.851 91 G HN 0.315 nan 8.290 nan 0.000 0.556 92 S N 0.077 115.677 115.700 -0.166 0.000 2.499 92 S HA 0.561 4.865 4.470 -0.276 0.000 0.279 92 S C -0.469 173.914 174.600 -0.361 0.000 1.219 92 S CA -0.626 57.499 58.200 -0.125 0.000 1.062 92 S CB 0.384 63.532 63.200 -0.087 0.000 0.978 92 S HN 0.627 nan 8.310 nan 0.000 0.489 93 H N 0.959 120.039 119.070 0.016 0.000 2.894 93 H HA 0.587 4.977 4.556 -0.277 0.000 0.368 93 H C -0.615 174.723 175.328 0.017 0.000 1.181 93 H CA -0.576 55.457 56.048 -0.024 0.000 1.146 93 H CB 2.070 31.858 29.762 0.043 0.000 1.839 93 H HN 0.532 nan 8.280 nan 0.000 0.557 94 T N 1.507 116.111 114.554 0.083 0.000 2.841 94 T HA 0.455 4.640 4.350 -0.276 0.000 0.285 94 T C -0.917 173.899 174.700 0.193 0.000 0.991 94 T CA -0.674 61.488 62.100 0.103 0.000 0.966 94 T CB 1.142 70.025 68.868 0.024 0.000 0.962 94 T HN 0.192 nan 8.240 nan 0.000 0.438 95 V N 3.804 123.861 119.914 0.238 0.000 2.495 95 V HA 0.494 4.448 4.120 -0.276 0.000 0.298 95 V C -0.386 175.818 176.094 0.183 0.000 1.031 95 V CA -0.692 61.767 62.300 0.264 0.000 0.871 95 V CB 1.820 33.794 31.823 0.252 0.000 0.988 95 V HN 0.822 nan 8.190 nan 0.000 0.432 96 Q N 3.583 123.482 119.800 0.165 0.000 2.377 96 Q HA 0.707 4.881 4.340 -0.276 0.000 0.271 96 Q C -0.788 175.220 176.000 0.012 0.000 1.077 96 Q CA -0.755 55.112 55.803 0.106 0.000 0.820 96 Q CB 3.218 32.025 28.738 0.114 0.000 1.347 96 Q HN 0.651 nan 8.270 nan 0.000 0.444 97 R N 2.319 122.788 120.500 -0.052 0.000 2.651 97 R HA 0.618 4.792 4.340 -0.276 0.000 0.278 97 R C -1.818 174.491 176.300 0.015 0.000 1.010 97 R CA -0.568 55.364 56.100 -0.279 0.000 0.896 97 R CB 1.782 31.668 30.300 -0.690 0.000 1.211 97 R HN 0.623 nan 8.270 nan 0.000 0.456 98 M N 4.678 124.253 119.600 -0.043 0.000 2.371 98 M HA 0.362 4.676 4.480 -0.276 0.000 0.287 98 M C -2.174 174.186 176.300 0.100 0.000 1.149 98 M CA -0.588 54.654 55.300 -0.096 0.000 0.929 98 M CB 2.020 34.524 32.600 -0.160 0.000 1.683 98 M HN 0.716 nan 8.290 nan 0.000 0.470 99 Y N 1.334 121.694 120.300 0.100 0.000 2.609 99 Y HA 0.924 5.315 4.550 -0.265 0.000 0.336 99 Y C -0.612 175.477 175.900 0.315 0.000 1.129 99 Y CA -0.446 57.833 58.100 0.298 0.000 1.040 99 Y CB 1.100 39.843 38.460 0.472 0.000 1.310 99 Y HN 0.976 nan 8.280 nan 0.000 0.460 100 G N -0.473 108.748 108.800 0.702 0.000 2.317 100 G HA2 0.495 4.290 3.960 -0.276 0.000 0.293 100 G HA3 0.495 4.290 3.960 -0.276 0.000 0.293 100 G C -1.625 173.593 174.900 0.531 0.000 1.287 100 G CA -0.400 45.038 45.100 0.564 0.000 0.850 100 G HN 1.646 nan 8.290 nan 0.000 0.515 101 c N -0.997 117.842 118.600 0.398 0.000 2.994 101 c HA 0.905 5.309 4.570 -0.276 0.000 0.304 101 c C -1.332 172.894 174.090 0.227 0.000 1.273 101 c CA -1.194 55.348 56.329 0.355 0.000 1.537 101 c CB 1.698 44.414 42.510 0.343 0.000 2.001 101 c HN 0.708 nan 8.230 nan 0.000 0.471 102 D N 0.397 120.868 120.400 0.119 0.000 2.350 102 D HA 0.728 5.202 4.640 -0.276 0.000 0.245 102 D C -0.960 175.297 176.300 -0.071 0.000 1.036 102 D CA -0.154 53.870 54.000 0.040 0.000 0.848 102 D CB 2.212 43.046 40.800 0.057 0.000 1.307 102 D HN 0.564 nan 8.370 nan 0.000 0.469 103 V N 1.053 120.958 119.914 -0.015 0.000 2.735 103 V HA 0.726 4.680 4.120 -0.276 0.000 0.310 103 V C 0.607 176.720 176.094 0.032 0.000 1.061 103 V CA -0.473 61.829 62.300 0.003 0.000 0.913 103 V CB 2.093 33.925 31.823 0.014 0.000 1.005 103 V HN 0.602 nan 8.190 nan 0.000 0.428 104 G N 2.037 110.872 108.800 0.058 0.000 2.553 104 G HA2 0.304 4.098 3.960 -0.276 0.000 0.278 104 G HA3 0.304 4.098 3.960 -0.276 0.000 0.278 104 G C 1.216 176.217 174.900 0.168 0.000 1.349 104 G CA 0.377 45.520 45.100 0.070 0.000 1.037 104 G HN 1.120 nan 8.290 nan 0.000 0.508 105 S N -0.640 115.136 115.700 0.126 0.000 2.442 105 S HA -0.150 4.154 4.470 -0.276 0.000 0.236 105 S C 1.402 176.134 174.600 0.220 0.000 1.007 105 S CA 1.685 59.988 58.200 0.171 0.000 0.965 105 S CB -0.174 63.068 63.200 0.071 0.000 0.773 105 S HN 0.660 nan 8.310 nan 0.000 0.504 106 D N -1.311 119.197 120.400 0.180 0.000 2.339 106 D HA -0.043 4.431 4.640 -0.276 0.000 0.217 106 D C -0.097 176.375 176.300 0.287 0.000 1.050 106 D CA -0.303 53.775 54.000 0.130 0.000 0.856 106 D CB -0.827 40.019 40.800 0.077 0.000 0.922 106 D HN 0.435 nan 8.370 nan 0.000 0.518 107 W N 0.766 122.097 121.300 0.052 0.000 3.160 107 W HA -0.236 4.262 4.660 -0.271 0.000 0.299 107 W C -0.140 176.411 176.519 0.054 0.000 1.141 107 W CA -0.432 56.948 57.345 0.058 0.000 0.612 107 W CB -2.388 27.093 29.460 0.035 0.000 2.186 107 W HN 0.079 nan 8.180 nan 0.000 1.364 108 R N -0.002 120.641 120.500 0.238 0.000 2.598 108 R HA 0.460 4.634 4.340 -0.276 0.000 0.279 108 R C 0.245 176.646 176.300 0.169 0.000 0.984 108 R CA -1.278 54.933 56.100 0.185 0.000 0.999 108 R CB 0.687 31.075 30.300 0.147 0.000 1.114 108 R HN -0.163 nan 8.270 nan 0.000 0.493 109 F N 2.162 122.141 119.950 0.049 0.000 2.623 109 F HA -0.150 4.212 4.527 -0.276 0.000 0.386 109 F C 0.508 176.330 175.800 0.036 0.000 1.068 109 F CA 0.888 58.909 58.000 0.036 0.000 1.265 109 F CB 0.404 39.414 39.000 0.016 0.000 1.026 109 F HN 0.425 nan 8.300 nan 0.000 0.568 110 L N 4.462 125.207 121.223 -0.797 0.000 2.586 110 L HA 0.370 4.544 4.340 -0.276 0.000 0.204 110 L C 0.454 176.832 176.870 -0.819 0.000 1.053 110 L CA -0.064 54.442 54.840 -0.557 0.000 0.856 110 L CB 0.308 42.208 42.059 -0.265 0.000 1.192 110 L HN 0.584 nan 8.230 nan 0.000 0.484 111 R N -1.648 118.208 120.500 -1.073 0.000 2.692 111 R HA 0.535 4.709 4.340 -0.276 0.000 0.269 111 R C -1.245 174.771 176.300 -0.473 0.000 1.030 111 R CA -0.420 55.256 56.100 -0.707 0.000 0.882 111 R CB 2.095 32.160 30.300 -0.392 0.000 1.250 111 R HN 0.092 nan 8.270 nan 0.000 0.465 112 G N 0.862 109.553 108.800 -0.182 0.000 2.612 112 G HA2 0.682 4.476 3.960 -0.276 0.000 0.298 112 G HA3 0.682 4.476 3.960 -0.276 0.000 0.298 112 G C -1.900 172.911 174.900 -0.149 0.000 1.336 112 G CA -0.276 44.911 45.100 0.145 0.000 0.953 112 G HN 0.313 nan 8.290 nan 0.000 0.482 113 Y N -0.083 120.389 120.300 0.287 0.000 2.553 113 Y HA 0.675 5.070 4.550 -0.258 0.000 0.347 113 Y C -0.235 175.926 175.900 0.435 0.000 1.019 113 Y CA -1.121 57.155 58.100 0.293 0.000 1.032 113 Y CB 2.669 41.261 38.460 0.220 0.000 1.284 113 Y HN 0.655 nan 8.280 nan 0.000 0.466 114 H N 2.787 122.150 119.070 0.487 0.000 3.298 114 H HA 0.249 4.641 4.556 -0.273 0.000 0.328 114 H C -1.890 173.785 175.328 0.577 0.000 1.278 114 H CA -0.431 55.927 56.048 0.517 0.000 1.609 114 H CB 1.103 31.140 29.762 0.458 0.000 2.082 114 H HN 0.964 nan 8.280 nan 0.000 0.465 115 Q N 3.491 123.479 119.800 0.314 0.000 2.501 115 Q HA 0.452 4.626 4.340 -0.276 0.000 0.288 115 Q C -1.780 174.416 176.000 0.326 0.000 1.051 115 Q CA -1.115 54.946 55.803 0.429 0.000 0.788 115 Q CB 2.687 31.654 28.738 0.381 0.000 1.469 115 Q HN 0.282 nan 8.270 nan 0.000 0.416 116 Y N -0.640 119.817 120.300 0.262 0.000 2.576 116 Y HA 0.827 5.215 4.550 -0.269 0.000 0.346 116 Y C -0.714 175.345 175.900 0.266 0.000 1.018 116 Y CA -0.700 57.543 58.100 0.238 0.000 1.050 116 Y CB 2.814 41.428 38.460 0.256 0.000 1.280 116 Y HN 0.914 nan 8.280 nan 0.000 0.474 117 A N 1.258 124.318 122.820 0.400 0.000 2.486 117 A HA 0.656 4.810 4.320 -0.276 0.000 0.300 117 A C -2.524 175.257 177.584 0.329 0.000 1.048 117 A CA -0.642 51.593 52.037 0.331 0.000 0.696 117 A CB 1.125 20.257 19.000 0.219 0.000 1.278 117 A HN 0.600 nan 8.150 nan 0.000 0.405 118 Y N 1.729 122.120 120.300 0.151 0.000 2.328 118 Y HA 0.431 4.814 4.550 -0.277 0.000 0.336 118 Y C -0.117 175.819 175.900 0.061 0.000 0.960 118 Y CA -1.015 57.126 58.100 0.069 0.000 1.134 118 Y CB 0.995 39.465 38.460 0.017 0.000 1.166 118 Y HN 0.881 nan 8.280 nan 0.000 0.464 119 D N 4.661 124.868 120.400 -0.321 0.000 2.701 119 D HA -0.196 4.278 4.640 -0.276 0.000 0.235 119 D C 1.224 177.457 176.300 -0.112 0.000 1.155 119 D CA 1.853 55.678 54.000 -0.291 0.000 0.649 119 D CB -1.105 39.416 40.800 -0.464 0.000 1.050 119 D HN 1.230 nan 8.370 nan 0.000 0.425 120 G N -0.742 108.046 108.800 -0.021 0.000 2.184 120 G HA2 -0.371 3.423 3.960 -0.276 0.000 0.264 120 G HA3 -0.371 3.423 3.960 -0.276 0.000 0.264 120 G C 0.301 175.231 174.900 0.050 0.000 0.975 120 G CA 0.832 45.942 45.100 0.016 0.000 0.642 120 G HN 0.497 nan 8.290 nan 0.000 0.536 121 K N 1.018 121.463 120.400 0.075 0.000 2.182 121 K HA 0.431 4.585 4.320 -0.276 0.000 0.262 121 K C -0.658 176.057 176.600 0.192 0.000 0.957 121 K CA -1.026 55.328 56.287 0.112 0.000 0.842 121 K CB 1.147 33.704 32.500 0.095 0.000 1.099 121 K HN 0.053 nan 8.250 nan 0.000 0.438 122 D N 1.699 122.205 120.400 0.177 0.000 2.533 122 D HA -0.116 4.358 4.640 -0.276 0.000 0.236 122 D C 0.057 176.523 176.300 0.277 0.000 1.137 122 D CA 0.754 54.886 54.000 0.219 0.000 0.867 122 D CB 0.422 41.322 40.800 0.167 0.000 1.170 122 D HN 0.515 nan 8.370 nan 0.000 0.474 123 Y N 2.800 123.213 120.300 0.189 0.000 2.583 123 Y HA 0.376 4.759 4.550 -0.278 0.000 0.270 123 Y C 0.242 176.197 175.900 0.092 0.000 1.113 123 Y CA 0.106 58.299 58.100 0.155 0.000 1.307 123 Y CB 0.682 39.249 38.460 0.177 0.000 1.369 123 Y HN 0.420 nan 8.280 nan 0.000 0.506 124 I N 0.595 121.296 120.570 0.218 0.000 2.827 124 I HA 0.654 4.658 4.170 -0.276 0.000 0.298 124 I C -1.882 174.485 176.117 0.416 0.000 1.235 124 I CA -0.985 60.392 61.300 0.129 0.000 1.021 124 I CB 2.115 40.032 38.000 -0.139 0.000 1.259 124 I HN 0.160 nan 8.210 nan 0.000 0.427 125 A N 5.873 128.986 122.820 0.488 0.000 2.547 125 A HA 0.621 4.776 4.320 -0.276 0.000 0.297 125 A C -1.855 176.106 177.584 0.628 0.000 1.056 125 A CA -0.514 51.871 52.037 0.580 0.000 0.688 125 A CB 1.634 20.865 19.000 0.385 0.000 1.282 125 A HN 0.653 nan 8.150 nan 0.000 0.400 126 L N 1.728 123.287 121.223 0.561 0.000 2.410 126 L HA 0.376 4.550 4.340 -0.276 0.000 0.273 126 L C 0.448 177.338 176.870 0.033 0.000 1.152 126 L CA 0.452 55.320 54.840 0.046 0.000 0.855 126 L CB 0.247 42.264 42.059 -0.071 0.000 1.129 126 L HN 0.709 nan 8.230 nan 0.000 0.463 127 K N 3.081 123.434 120.400 -0.078 0.000 2.118 127 K HA 0.064 4.218 4.320 -0.276 0.000 0.240 127 K C 0.755 177.318 176.600 -0.063 0.000 1.035 127 K CA -0.188 56.081 56.287 -0.030 0.000 0.899 127 K CB 0.606 33.087 32.500 -0.031 0.000 1.085 127 K HN 0.705 nan 8.250 nan 0.000 0.498 128 E N 1.093 121.267 120.200 -0.043 0.000 2.204 128 E HA -0.217 3.968 4.350 -0.276 0.000 0.195 128 E C 0.873 177.449 176.600 -0.039 0.000 0.990 128 E CA 1.694 58.061 56.400 -0.056 0.000 0.821 128 E CB 0.083 29.758 29.700 -0.042 0.000 0.750 128 E HN 0.569 nan 8.360 nan 0.000 0.477 129 D N 0.100 120.472 120.400 -0.046 0.000 2.378 129 D HA -0.155 4.319 4.640 -0.276 0.000 0.227 129 D C 0.992 177.253 176.300 -0.066 0.000 1.012 129 D CA 0.296 54.271 54.000 -0.041 0.000 0.905 129 D CB -0.355 40.421 40.800 -0.040 0.000 0.895 129 D HN 0.377 nan 8.370 nan 0.000 0.532 130 L N -1.636 119.528 121.223 -0.100 0.000 4.179 130 L HA -0.321 3.854 4.340 -0.276 0.000 0.418 130 L C 1.165 177.916 176.870 -0.198 0.000 1.168 130 L CA 0.716 55.471 54.840 -0.142 0.000 0.972 130 L CB -1.471 40.541 42.059 -0.078 0.000 2.005 130 L HN 0.214 nan 8.230 nan 0.000 0.935 131 R N -1.280 119.093 120.500 -0.211 0.000 2.507 131 R HA 0.188 4.362 4.340 -0.276 0.000 0.230 131 R C 0.762 176.907 176.300 -0.258 0.000 0.897 131 R CA 0.754 56.741 56.100 -0.188 0.000 1.006 131 R CB 0.910 31.158 30.300 -0.088 0.000 1.341 131 R HN 0.437 nan 8.270 nan 0.000 0.604 132 S N -0.762 114.756 115.700 -0.303 0.000 2.677 132 S HA 0.580 4.885 4.470 -0.276 0.000 0.304 132 S C -1.114 173.249 174.600 -0.395 0.000 1.108 132 S CA -0.887 57.160 58.200 -0.254 0.000 0.944 132 S CB 1.352 64.518 63.200 -0.056 0.000 1.127 132 S HN 0.173 nan 8.310 nan 0.000 0.511 133 W N 0.057 121.419 121.300 0.104 0.000 2.689 133 W HA 0.573 5.065 4.660 -0.280 0.000 0.340 133 W C -0.475 176.082 176.519 0.064 0.000 1.060 133 W CA -0.621 56.793 57.345 0.116 0.000 1.218 133 W CB 1.948 31.489 29.460 0.135 0.000 1.410 133 W HN 0.521 nan 8.180 nan 0.000 0.528 134 T N 2.600 117.351 114.554 0.329 0.000 2.758 134 T HA 0.669 4.854 4.350 -0.276 0.000 0.285 134 T C -0.530 174.235 174.700 0.108 0.000 0.981 134 T CA -0.402 61.804 62.100 0.177 0.000 0.965 134 T CB 0.731 69.690 68.868 0.153 0.000 0.927 134 T HN 0.485 nan 8.240 nan 0.000 0.448 135 A N 1.977 124.801 122.820 0.007 0.000 2.353 135 A HA 0.780 4.934 4.320 -0.276 0.000 0.299 135 A C 0.937 178.460 177.584 -0.102 0.000 1.089 135 A CA -0.616 51.343 52.037 -0.131 0.000 0.736 135 A CB 1.006 19.856 19.000 -0.250 0.000 1.195 135 A HN 0.871 nan 8.150 nan 0.000 0.447 136 A N 2.188 124.951 122.820 -0.095 0.000 1.903 136 A HA 0.297 4.451 4.320 -0.276 0.000 0.213 136 A C 0.793 178.348 177.584 -0.050 0.000 1.185 136 A CA 1.755 53.769 52.037 -0.040 0.000 0.628 136 A CB -0.332 18.673 19.000 0.008 0.000 0.830 136 A HN 0.873 nan 8.150 nan 0.000 0.446 137 D N -3.145 117.205 120.400 -0.084 0.000 2.506 137 D HA 0.416 4.890 4.640 -0.276 0.000 0.254 137 D C 0.906 177.116 176.300 -0.151 0.000 1.089 137 D CA -0.767 53.199 54.000 -0.057 0.000 1.050 137 D CB 0.209 41.046 40.800 0.062 0.000 1.221 137 D HN -0.125 nan 8.370 nan 0.000 0.589 138 M N 0.057 119.582 119.600 -0.125 0.000 2.106 138 M HA -0.119 4.196 4.480 -0.276 0.000 0.259 138 M C 2.035 178.131 176.300 -0.339 0.000 1.068 138 M CA 1.921 57.105 55.300 -0.192 0.000 1.100 138 M CB -1.553 30.963 32.600 -0.139 0.000 1.351 138 M HN 0.715 nan 8.290 nan 0.000 0.404 139 A N 0.124 122.714 122.820 -0.383 0.000 1.858 139 A HA -0.052 4.102 4.320 -0.276 0.000 0.216 139 A C 2.437 179.647 177.584 -0.623 0.000 1.190 139 A CA 2.449 54.124 52.037 -0.603 0.000 0.617 139 A CB -1.100 17.480 19.000 -0.700 0.000 0.827 139 A HN 0.496 nan 8.150 nan 0.000 0.443 140 A N -0.690 121.748 122.820 -0.636 0.000 1.948 140 A HA -0.268 3.886 4.320 -0.276 0.000 0.220 140 A C 2.092 179.242 177.584 -0.724 0.000 1.177 140 A CA 1.835 53.287 52.037 -0.976 0.000 0.636 140 A CB -0.658 17.806 19.000 -0.894 0.000 0.815 140 A HN 0.692 nan 8.150 nan 0.000 0.449 141 Q N -1.088 118.359 119.800 -0.588 0.000 2.226 141 Q HA -0.115 4.059 4.340 -0.276 0.000 0.204 141 Q C 2.056 177.488 176.000 -0.947 0.000 0.975 141 Q CA 1.709 57.103 55.803 -0.681 0.000 0.866 141 Q CB -0.355 28.101 28.738 -0.470 0.000 0.915 141 Q HN 0.693 nan 8.270 nan 0.000 0.440 142 T N 0.145 114.269 114.554 -0.717 0.000 2.777 142 T HA -0.110 4.074 4.350 -0.276 0.000 0.266 142 T C 1.921 176.286 174.700 -0.560 0.000 1.040 142 T CA 1.602 63.344 62.100 -0.597 0.000 1.141 142 T CB -0.265 68.177 68.868 -0.711 0.000 0.868 142 T HN 0.300 nan 8.240 nan 0.000 0.444 143 T N 1.612 115.777 114.554 -0.648 0.000 2.777 143 T HA -0.051 4.133 4.350 -0.276 0.000 0.266 143 T C 1.964 176.123 174.700 -0.901 0.000 1.040 143 T CA 1.135 62.790 62.100 -0.743 0.000 1.141 143 T CB -0.158 68.234 68.868 -0.794 0.000 0.868 143 T HN 0.399 nan 8.240 nan 0.000 0.444 144 K N 0.147 120.071 120.400 -0.794 0.000 2.063 144 K HA -0.222 3.932 4.320 -0.276 0.000 0.208 144 K C 2.160 178.589 176.600 -0.285 0.000 1.048 144 K CA 1.547 57.477 56.287 -0.595 0.000 0.928 144 K CB -0.130 32.105 32.500 -0.443 0.000 0.713 144 K HN 0.397 nan 8.250 nan 0.000 0.442 145 H N 0.680 119.613 119.070 -0.228 0.000 2.357 145 H HA -0.037 4.354 4.556 -0.275 0.000 0.301 145 H C 1.945 177.212 175.328 -0.101 0.000 1.082 145 H CA 1.258 57.228 56.048 -0.129 0.000 1.342 145 H CB -0.103 29.581 29.762 -0.131 0.000 1.389 145 H HN 0.250 nan 8.280 nan 0.000 0.511 146 K N -0.218 120.161 120.400 -0.036 0.000 2.063 146 K HA -0.166 3.988 4.320 -0.276 0.000 0.208 146 K C 2.065 178.751 176.600 0.145 0.000 1.048 146 K CA 1.248 57.544 56.287 0.015 0.000 0.928 146 K CB -0.085 32.398 32.500 -0.027 0.000 0.713 146 K HN 0.256 nan 8.250 nan 0.000 0.442 147 W N 1.769 122.956 121.300 -0.187 0.000 2.425 147 W HA -0.051 4.441 4.660 -0.280 0.000 0.277 147 W C 1.695 178.178 176.519 -0.060 0.000 1.231 147 W CA 0.540 57.766 57.345 -0.198 0.000 1.248 147 W CB -0.543 28.610 29.460 -0.512 0.000 1.117 147 W HN 0.219 nan 8.180 nan 0.000 0.568 148 E N -0.151 120.161 120.200 0.187 0.000 2.072 148 E HA -0.089 4.095 4.350 -0.276 0.000 0.190 148 E C 2.335 178.867 176.600 -0.114 0.000 0.982 148 E CA 1.292 57.776 56.400 0.141 0.000 0.803 148 E CB -0.398 29.402 29.700 0.167 0.000 0.755 148 E HN 0.100 nan 8.360 nan 0.000 0.453 149 A N 1.226 123.990 122.820 -0.094 0.000 1.969 149 A HA 0.012 4.166 4.320 -0.276 0.000 0.218 149 A C 2.204 179.624 177.584 -0.273 0.000 1.169 149 A CA 1.416 53.341 52.037 -0.187 0.000 0.635 149 A CB -0.235 18.727 19.000 -0.064 0.000 0.810 149 A HN 0.248 nan 8.150 nan 0.000 0.445 150 A N -1.961 120.778 122.820 -0.135 0.000 2.275 150 A HA 0.272 4.426 4.320 -0.276 0.000 0.212 150 A C 0.526 178.108 177.584 -0.003 0.000 1.201 150 A CA 0.194 52.199 52.037 -0.054 0.000 0.843 150 A CB -0.506 18.501 19.000 0.012 0.000 0.873 150 A HN 0.559 nan 8.150 nan 0.000 0.492 151 H N -1.343 117.778 119.070 0.086 0.000 2.692 151 H HA -0.137 4.253 4.556 -0.277 0.000 0.316 151 H C 1.218 176.578 175.328 0.053 0.000 1.176 151 H CA 0.647 56.743 56.048 0.081 0.000 1.142 151 H CB -1.998 27.788 29.762 0.041 0.000 1.475 151 H HN 0.281 nan 8.280 nan 0.000 0.423 152 V N -0.045 119.941 119.914 0.119 0.000 2.358 152 V HA -0.251 3.703 4.120 -0.276 0.000 0.246 152 V C 2.630 178.782 176.094 0.096 0.000 1.047 152 V CA 2.029 64.322 62.300 -0.013 0.000 1.035 152 V CB -0.593 31.034 31.823 -0.327 0.000 0.658 152 V HN 0.719 nan 8.190 nan 0.000 0.452 153 A N -0.005 122.995 122.820 0.301 0.000 1.917 153 A HA -0.286 3.868 4.320 -0.276 0.000 0.219 153 A C 2.106 179.685 177.584 -0.009 0.000 1.182 153 A CA 2.219 54.309 52.037 0.088 0.000 0.633 153 A CB -0.485 18.478 19.000 -0.063 0.000 0.819 153 A HN 0.592 nan 8.150 nan 0.000 0.448 154 E N -0.168 120.057 120.200 0.041 0.000 2.051 154 E HA -0.188 3.996 4.350 -0.276 0.000 0.192 154 E C 2.288 178.877 176.600 -0.018 0.000 0.991 154 E CA 1.605 58.006 56.400 0.003 0.000 0.799 154 E CB -0.254 29.458 29.700 0.019 0.000 0.748 154 E HN 0.768 nan 8.360 nan 0.000 0.449 155 Q N -0.095 119.697 119.800 -0.014 0.000 2.084 155 Q HA -0.142 4.033 4.340 -0.276 0.000 0.202 155 Q C 2.209 178.186 176.000 -0.039 0.000 0.978 155 Q CA 0.977 56.761 55.803 -0.032 0.000 0.844 155 Q CB -0.184 28.521 28.738 -0.055 0.000 0.898 155 Q HN 0.193 nan 8.270 nan 0.000 0.426 156 L N 1.208 122.385 121.223 -0.076 0.000 2.046 156 L HA -0.187 3.987 4.340 -0.276 0.000 0.208 156 L C 2.350 179.219 176.870 -0.002 0.000 1.077 156 L CA 1.809 56.598 54.840 -0.086 0.000 0.747 156 L CB -0.480 41.467 42.059 -0.186 0.000 0.896 156 L HN 0.066 nan 8.230 nan 0.000 0.432 157 R N -0.565 119.906 120.500 -0.047 0.000 2.105 157 R HA -0.161 4.013 4.340 -0.276 0.000 0.239 157 R C 2.123 178.372 176.300 -0.085 0.000 1.135 157 R CA 1.412 57.466 56.100 -0.077 0.000 0.967 157 R CB -0.374 29.865 30.300 -0.101 0.000 0.861 157 R HN 0.501 nan 8.270 nan 0.000 0.442 158 A N -0.104 122.691 122.820 -0.041 0.000 1.972 158 A HA -0.207 3.947 4.320 -0.276 0.000 0.219 158 A C 1.952 179.542 177.584 0.009 0.000 1.169 158 A CA 1.260 53.277 52.037 -0.033 0.000 0.635 158 A CB -0.723 18.273 19.000 -0.007 0.000 0.810 158 A HN 0.642 nan 8.150 nan 0.000 0.446 159 Y N 0.403 120.675 120.300 -0.047 0.000 2.184 159 Y HA -0.063 4.319 4.550 -0.280 0.000 0.290 159 Y C 1.902 177.828 175.900 0.043 0.000 1.129 159 Y CA 1.680 59.785 58.100 0.008 0.000 1.144 159 Y CB -0.322 38.129 38.460 -0.016 0.000 0.995 159 Y HN 0.185 nan 8.280 nan 0.000 0.513 160 L N 0.103 121.322 121.223 -0.007 0.000 2.046 160 L HA -0.200 3.975 4.340 -0.276 0.000 0.208 160 L C 2.189 178.959 176.870 -0.167 0.000 1.077 160 L CA 1.891 56.720 54.840 -0.017 0.000 0.747 160 L CB -0.474 41.677 42.059 0.153 0.000 0.896 160 L HN 0.298 nan 8.230 nan 0.000 0.432 161 E N -0.744 119.217 120.200 -0.399 0.000 2.318 161 E HA -0.007 4.177 4.350 -0.276 0.000 0.193 161 E C 1.776 178.224 176.600 -0.255 0.000 0.998 161 E CA 0.570 56.603 56.400 -0.611 0.000 0.859 161 E CB 0.222 29.493 29.700 -0.714 0.000 0.812 161 E HN 0.531 nan 8.360 nan 0.000 0.492 162 G N 0.543 109.237 108.800 -0.177 0.000 2.534 162 G HA2 -0.087 3.707 3.960 -0.276 0.000 0.224 162 G HA3 -0.087 3.707 3.960 -0.276 0.000 0.224 162 G C 1.410 176.259 174.900 -0.086 0.000 1.822 162 G CA 0.457 45.496 45.100 -0.102 0.000 0.805 162 G HN 0.035 nan 8.290 nan 0.000 0.649 163 T N 0.685 115.201 114.554 -0.063 0.000 2.620 163 T HA -0.305 3.879 4.350 -0.276 0.000 0.267 163 T C 2.295 177.000 174.700 0.009 0.000 1.044 163 T CA 1.736 63.858 62.100 0.037 0.000 1.161 163 T CB -0.850 68.126 68.868 0.181 0.000 0.862 163 T HN 0.363 nan 8.240 nan 0.000 0.438 164 c N 1.056 119.427 118.600 -0.381 0.000 2.413 164 c HA -0.082 4.322 4.570 -0.276 0.000 0.277 164 c C 2.829 176.940 174.090 0.034 0.000 1.228 164 c CA 0.908 57.100 56.329 -0.228 0.000 1.731 164 c CB -1.265 41.034 42.510 -0.352 0.000 2.042 164 c HN 0.439 nan 8.230 nan 0.000 0.468 165 V N 0.555 120.480 119.914 0.018 0.000 2.427 165 V HA -0.172 3.782 4.120 -0.276 0.000 0.248 165 V C 2.354 178.429 176.094 -0.030 0.000 1.051 165 V CA 2.273 64.598 62.300 0.041 0.000 1.048 165 V CB -0.804 31.078 31.823 0.099 0.000 0.666 165 V HN 0.603 nan 8.190 nan 0.000 0.456 166 E N -0.948 119.215 120.200 -0.061 0.000 2.051 166 E HA -0.254 3.930 4.350 -0.276 0.000 0.192 166 E C 2.046 178.479 176.600 -0.279 0.000 0.991 166 E CA 1.875 58.172 56.400 -0.172 0.000 0.799 166 E CB -0.224 29.339 29.700 -0.228 0.000 0.748 166 E HN 0.714 nan 8.360 nan 0.000 0.449 167 W N 0.604 121.776 121.300 -0.214 0.000 2.388 167 W HA -0.099 4.396 4.660 -0.275 0.000 0.294 167 W C 2.169 178.291 176.519 -0.662 0.000 1.212 167 W CA 0.109 57.182 57.345 -0.453 0.000 1.271 167 W CB -0.359 28.914 29.460 -0.311 0.000 1.126 167 W HN 0.130 nan 8.180 nan 0.000 0.535 168 L N 1.226 122.384 121.223 -0.109 0.000 2.012 168 L HA -0.171 4.003 4.340 -0.276 0.000 0.210 168 L C 2.272 178.953 176.870 -0.316 0.000 1.073 168 L CA 1.929 56.695 54.840 -0.124 0.000 0.748 168 L CB -0.884 41.141 42.059 -0.057 0.000 0.891 168 L HN -0.059 nan 8.230 nan 0.000 0.431 169 R N -0.795 119.506 120.500 -0.332 0.000 2.081 169 R HA -0.184 3.990 4.340 -0.276 0.000 0.235 169 R C 2.448 178.575 176.300 -0.289 0.000 1.131 169 R CA 1.658 57.513 56.100 -0.409 0.000 0.960 169 R CB -0.492 29.716 30.300 -0.153 0.000 0.856 169 R HN 0.417 nan 8.270 nan 0.000 0.436 170 R N 0.196 120.527 120.500 -0.280 0.000 2.073 170 R HA -0.189 3.985 4.340 -0.276 0.000 0.234 170 R C 1.774 178.001 176.300 -0.121 0.000 1.134 170 R CA 1.662 57.628 56.100 -0.223 0.000 0.952 170 R CB -0.282 29.813 30.300 -0.342 0.000 0.850 170 R HN 0.185 nan 8.270 nan 0.000 0.433 171 Y N 0.984 121.208 120.300 -0.128 0.000 2.224 171 Y HA -0.147 4.239 4.550 -0.274 0.000 0.289 171 Y C 2.180 177.766 175.900 -0.523 0.000 1.146 171 Y CA 0.854 58.790 58.100 -0.274 0.000 1.182 171 Y CB -0.665 37.607 38.460 -0.314 0.000 0.983 171 Y HN 0.059 nan 8.280 nan 0.000 0.524 172 L N 0.155 121.166 121.223 -0.353 0.000 2.083 172 L HA -0.218 3.956 4.340 -0.276 0.000 0.209 172 L C 2.441 179.176 176.870 -0.226 0.000 1.083 172 L CA 1.989 56.555 54.840 -0.456 0.000 0.752 172 L CB -0.569 41.018 42.059 -0.786 0.000 0.899 172 L HN 0.366 nan 8.230 nan 0.000 0.433 173 E N -0.541 119.602 120.200 -0.096 0.000 2.076 173 E HA -0.167 4.018 4.350 -0.276 0.000 0.190 173 E C 1.609 178.194 176.600 -0.024 0.000 0.979 173 E CA 1.000 57.413 56.400 0.021 0.000 0.807 173 E CB -0.336 29.414 29.700 0.083 0.000 0.761 173 E HN 0.407 nan 8.360 nan 0.000 0.454 174 N N 1.202 119.885 118.700 -0.028 0.000 2.244 174 N HA -0.053 4.521 4.740 -0.276 0.000 0.183 174 N C 1.379 176.882 175.510 -0.013 0.000 1.016 174 N CA 1.488 54.555 53.050 0.029 0.000 0.866 174 N CB -0.079 38.487 38.487 0.132 0.000 0.980 174 N HN 0.367 nan 8.380 nan 0.000 0.430 175 G N 0.674 109.324 108.800 -0.250 0.000 4.044 175 G HA2 0.059 3.853 3.960 -0.276 0.000 0.297 175 G HA3 0.059 3.853 3.960 -0.276 0.000 0.297 175 G C 1.099 175.770 174.900 -0.381 0.000 1.101 175 G CA -0.319 44.515 45.100 -0.444 0.000 0.884 175 G HN 0.320 nan 8.290 nan 0.000 0.538 176 K N 0.209 120.498 120.400 -0.185 0.000 2.152 176 K HA -0.100 4.054 4.320 -0.276 0.000 0.206 176 K C 1.536 178.101 176.600 -0.058 0.000 1.048 176 K CA 1.429 57.655 56.287 -0.101 0.000 0.933 176 K CB -0.053 32.438 32.500 -0.014 0.000 0.721 176 K HN 0.312 nan 8.250 nan 0.000 0.447 177 E N 0.408 120.584 120.200 -0.040 0.000 2.209 177 E HA -0.149 4.035 4.350 -0.276 0.000 0.196 177 E C 1.697 178.290 176.600 -0.012 0.000 0.993 177 E CA 1.949 58.346 56.400 -0.005 0.000 0.819 177 E CB 0.039 29.750 29.700 0.017 0.000 0.745 177 E HN 0.742 nan 8.360 nan 0.000 0.477 178 T N -2.205 112.313 114.554 -0.059 0.000 3.056 178 T HA 0.133 4.317 4.350 -0.276 0.000 0.243 178 T C 1.912 176.555 174.700 -0.095 0.000 0.995 178 T CA -0.233 61.824 62.100 -0.073 0.000 1.091 178 T CB -0.218 68.633 68.868 -0.028 0.000 0.990 178 T HN -0.007 nan 8.240 nan 0.000 0.464 179 L N 0.620 121.742 121.223 -0.169 0.000 2.156 179 L HA 0.144 4.318 4.340 -0.276 0.000 0.208 179 L C 2.430 179.337 176.870 0.061 0.000 1.095 179 L CA 1.099 55.880 54.840 -0.098 0.000 0.770 179 L CB -0.459 41.378 42.059 -0.370 0.000 0.914 179 L HN 0.283 nan 8.230 nan 0.000 0.439 180 Q N -0.273 119.546 119.800 0.033 0.000 2.222 180 Q HA 0.112 4.286 4.340 -0.276 0.000 0.206 180 Q C 0.411 176.507 176.000 0.160 0.000 0.877 180 Q CA -0.130 55.754 55.803 0.135 0.000 0.958 180 Q CB 0.627 29.432 28.738 0.111 0.000 1.075 180 Q HN 0.312 nan 8.270 nan 0.000 0.483 181 R N 0.557 121.157 120.500 0.167 0.000 2.810 181 R HA 0.487 4.661 4.340 -0.276 0.000 0.245 181 R C -0.795 175.665 176.300 0.268 0.000 1.168 181 R CA -0.156 56.048 56.100 0.172 0.000 1.096 181 R CB 1.405 31.775 30.300 0.117 0.000 1.259 181 R HN 0.019 nan 8.270 nan 0.000 0.518 182 T N -0.952 113.752 114.554 0.250 0.000 2.993 182 T HA 0.353 4.537 4.350 -0.276 0.000 0.312 182 T C -1.504 173.376 174.700 0.300 0.000 1.115 182 T CA -1.067 61.227 62.100 0.323 0.000 1.027 182 T CB 1.699 70.714 68.868 0.244 0.000 1.116 182 T HN 0.406 nan 8.240 nan 0.000 0.464 183 D N 2.247 122.874 120.400 0.378 0.000 2.414 183 D HA 0.553 5.028 4.640 -0.276 0.000 0.232 183 D C 0.276 176.732 176.300 0.260 0.000 1.070 183 D CA -0.214 53.953 54.000 0.279 0.000 0.839 183 D CB 1.621 42.581 40.800 0.266 0.000 1.079 183 D HN 0.944 nan 8.370 nan 0.000 0.521 184 A N 4.180 127.113 122.820 0.188 0.000 2.445 184 A HA 0.408 4.562 4.320 -0.276 0.000 0.242 184 A C -2.097 175.514 177.584 0.044 0.000 1.075 184 A CA -0.888 51.215 52.037 0.110 0.000 0.777 184 A CB -0.056 19.016 19.000 0.120 0.000 1.013 184 A HN 0.316 nan 8.150 nan 0.000 0.493 185 P HA 0.233 nan 4.420 nan 0.000 0.271 185 P C -1.055 176.302 177.300 0.095 0.000 1.216 185 P CA -0.171 62.961 63.100 0.054 0.000 0.776 185 P CB 0.647 32.265 31.700 -0.137 0.000 0.881 186 K N 1.614 122.108 120.400 0.157 0.000 2.234 186 K HA 0.455 4.609 4.320 -0.276 0.000 0.277 186 K C 0.469 177.186 176.600 0.195 0.000 1.038 186 K CA -0.202 56.167 56.287 0.138 0.000 0.888 186 K CB 0.545 33.115 32.500 0.117 0.000 1.091 186 K HN 0.467 nan 8.250 nan 0.000 0.467 187 T N 0.143 114.801 114.554 0.173 0.000 2.932 187 T HA 0.699 4.883 4.350 -0.276 0.000 0.289 187 T C -0.530 174.348 174.700 0.296 0.000 1.039 187 T CA -0.795 61.437 62.100 0.220 0.000 1.024 187 T CB 1.313 70.248 68.868 0.113 0.000 1.090 187 T HN 0.773 nan 8.240 nan 0.000 0.496 188 H N -0.026 119.154 119.070 0.183 0.000 2.969 188 H HA 0.473 4.863 4.556 -0.277 0.000 0.304 188 H C -2.112 173.408 175.328 0.321 0.000 1.400 188 H CA -1.186 54.972 56.048 0.184 0.000 1.182 188 H CB 0.940 30.767 29.762 0.108 0.000 1.865 188 H HN 0.710 nan 8.280 nan 0.000 0.512 189 M N 1.515 121.295 119.600 0.301 0.000 2.662 189 M HA 0.454 4.768 4.480 -0.276 0.000 0.310 189 M C -0.456 176.156 176.300 0.521 0.000 1.204 189 M CA -0.764 54.771 55.300 0.392 0.000 0.891 189 M CB 2.644 35.592 32.600 0.580 0.000 1.732 189 M HN 0.832 nan 8.290 nan 0.000 0.467 190 T N -2.405 112.389 114.554 0.399 0.000 2.907 190 T HA 0.530 4.714 4.350 -0.276 0.000 0.292 190 T C -1.170 173.544 174.700 0.024 0.000 1.043 190 T CA -0.731 61.553 62.100 0.308 0.000 1.003 190 T CB 1.867 70.886 68.868 0.252 0.000 1.084 190 T HN 0.727 nan 8.240 nan 0.000 0.483 191 H N 1.076 120.001 119.070 -0.241 0.000 2.689 191 H HA 0.471 4.861 4.556 -0.276 0.000 0.346 191 H C -1.831 173.384 175.328 -0.187 0.000 1.037 191 H CA -0.357 55.375 56.048 -0.526 0.000 1.234 191 H CB 1.591 30.593 29.762 -1.268 0.000 1.572 191 H HN 0.954 nan 8.280 nan 0.000 0.524 192 H N 3.084 121.910 119.070 -0.407 0.000 2.840 192 H HA 0.529 4.920 4.556 -0.276 0.000 0.340 192 H C -1.290 173.877 175.328 -0.269 0.000 1.004 192 H CA -0.199 55.727 56.048 -0.203 0.000 1.288 192 H CB 1.211 30.876 29.762 -0.161 0.000 1.607 192 H HN 0.767 nan 8.280 nan 0.000 0.522 193 A N 3.954 126.417 122.820 -0.595 0.000 2.451 193 A HA 0.352 4.506 4.320 -0.276 0.000 0.266 193 A C 1.231 178.460 177.584 -0.592 0.000 1.119 193 A CA 0.189 51.944 52.037 -0.469 0.000 0.786 193 A CB -0.201 18.642 19.000 -0.261 0.000 1.061 193 A HN 0.905 nan 8.150 nan 0.000 0.503 194 V N 0.948 120.642 119.914 -0.367 0.000 3.471 194 V HA 0.280 4.234 4.120 -0.276 0.000 0.258 194 V C 0.720 176.708 176.094 -0.177 0.000 1.192 194 V CA 1.289 63.447 62.300 -0.237 0.000 1.116 194 V CB -1.477 30.242 31.823 -0.174 0.000 0.792 194 V HN 1.286 nan 8.190 nan 0.000 0.459 195 S N 0.411 115.995 115.700 -0.193 0.000 2.873 195 S HA 0.288 4.592 4.470 -0.276 0.000 0.303 195 S C 0.046 174.605 174.600 -0.068 0.000 1.222 195 S CA 0.200 58.335 58.200 -0.108 0.000 0.923 195 S CB 1.005 64.132 63.200 -0.122 0.000 1.286 195 S HN 0.406 nan 8.310 nan 0.000 0.571 196 D N 0.093 120.531 120.400 0.062 0.000 2.339 196 D HA 0.044 4.519 4.640 -0.276 0.000 0.217 196 D C 0.868 177.253 176.300 0.140 0.000 1.050 196 D CA 0.550 54.597 54.000 0.078 0.000 0.856 196 D CB -0.508 40.338 40.800 0.077 0.000 0.922 196 D HN 0.825 nan 8.370 nan 0.000 0.518 197 H N -1.729 117.311 119.070 -0.050 0.000 3.297 197 H HA 0.477 4.867 4.556 -0.276 0.000 0.254 197 H C -0.746 174.546 175.328 -0.061 0.000 1.192 197 H CA -0.455 55.567 56.048 -0.043 0.000 1.058 197 H CB 0.028 29.772 29.762 -0.031 0.000 1.777 197 H HN 0.106 nan 8.280 nan 0.000 0.696 198 E N 0.730 120.694 120.200 -0.393 0.000 2.352 198 E HA 0.712 4.896 4.350 -0.276 0.000 0.280 198 E C -1.638 174.767 176.600 -0.325 0.000 0.930 198 E CA -0.803 55.368 56.400 -0.382 0.000 0.765 198 E CB 2.711 32.104 29.700 -0.512 0.000 1.219 198 E HN 0.435 nan 8.360 nan 0.000 0.434 199 A N 1.943 124.549 122.820 -0.357 0.000 2.515 199 A HA 0.673 4.827 4.320 -0.276 0.000 0.298 199 A C -0.952 176.301 177.584 -0.552 0.000 1.059 199 A CA -0.662 51.087 52.037 -0.481 0.000 0.698 199 A CB 2.018 20.652 19.000 -0.609 0.000 1.289 199 A HN 0.425 nan 8.150 nan 0.000 0.404 200 T N 1.966 116.201 114.554 -0.533 0.000 2.767 200 T HA 0.525 4.710 4.350 -0.276 0.000 0.288 200 T C -0.685 173.675 174.700 -0.566 0.000 0.963 200 T CA 0.007 61.828 62.100 -0.465 0.000 1.019 200 T CB 0.313 69.012 68.868 -0.281 0.000 0.923 200 T HN 0.334 nan 8.240 nan 0.000 0.468 201 L N 3.706 124.580 121.223 -0.581 0.000 2.287 201 L HA 0.542 4.716 4.340 -0.276 0.000 0.287 201 L C 0.258 176.990 176.870 -0.231 0.000 1.022 201 L CA -0.269 54.287 54.840 -0.474 0.000 0.814 201 L CB 1.287 42.952 42.059 -0.657 0.000 1.217 201 L HN 0.488 nan 8.230 nan 0.000 0.420 202 R N 2.792 123.287 120.500 -0.009 0.000 2.437 202 R HA 0.552 4.726 4.340 -0.276 0.000 0.310 202 R C -1.339 175.090 176.300 0.216 0.000 0.955 202 R CA -0.429 55.693 56.100 0.037 0.000 0.851 202 R CB 1.401 31.520 30.300 -0.302 0.000 1.161 202 R HN 0.702 nan 8.270 nan 0.000 0.446 203 c N 6.343 125.120 118.600 0.295 0.000 2.273 203 c HA 0.560 4.964 4.570 -0.276 0.000 0.328 203 c C -1.032 173.056 174.090 -0.003 0.000 1.275 203 c CA -0.579 55.825 56.329 0.126 0.000 1.704 203 c CB -0.481 41.943 42.510 -0.143 0.000 2.326 203 c HN 0.888 nan 8.230 nan 0.000 0.517 204 W N 4.108 125.366 121.300 -0.070 0.000 2.551 204 W HA 0.626 5.118 4.660 -0.280 0.000 0.330 204 W C -0.092 176.470 176.519 0.071 0.000 1.063 204 W CA -0.407 56.934 57.345 -0.008 0.000 1.222 204 W CB 1.532 30.841 29.460 -0.251 0.000 1.349 204 W HN 0.893 nan 8.180 nan 0.000 0.536 205 A N 4.514 127.602 122.820 0.446 0.000 2.332 205 A HA 0.858 5.012 4.320 -0.276 0.000 0.300 205 A C -1.399 176.546 177.584 0.601 0.000 1.153 205 A CA -0.541 51.713 52.037 0.362 0.000 0.764 205 A CB 0.514 19.579 19.000 0.107 0.000 1.174 205 A HN 0.684 nan 8.150 nan 0.000 0.467 206 L N 1.191 122.716 121.223 0.504 0.000 2.333 206 L HA 0.631 4.806 4.340 -0.276 0.000 0.263 206 L C 0.973 178.021 176.870 0.297 0.000 1.014 206 L CA -0.839 54.242 54.840 0.400 0.000 0.820 206 L CB 2.010 44.238 42.059 0.281 0.000 1.352 206 L HN 0.900 nan 8.230 nan 0.000 0.421 207 S N 1.311 117.082 115.700 0.117 0.000 3.614 207 S HA -0.212 4.092 4.470 -0.276 0.000 0.360 207 S C -0.353 174.325 174.600 0.130 0.000 1.023 207 S CA 0.740 58.974 58.200 0.055 0.000 1.114 207 S CB -1.232 62.010 63.200 0.071 0.000 0.907 207 S HN 0.488 nan 8.310 nan 0.000 0.470 208 F N -0.448 119.577 119.950 0.125 0.000 2.483 208 F HA 0.861 5.223 4.527 -0.275 0.000 0.329 208 F C -0.601 175.405 175.800 0.344 0.000 1.064 208 F CA -1.492 56.560 58.000 0.087 0.000 0.986 208 F CB 0.704 39.567 39.000 -0.228 0.000 1.218 208 F HN 0.139 nan 8.300 nan 0.000 0.484 209 Y N 2.351 122.937 120.300 0.477 0.000 2.480 209 Y HA 0.453 4.831 4.550 -0.287 0.000 0.329 209 Y C -2.921 173.288 175.900 0.515 0.000 1.127 209 Y CA -2.231 56.161 58.100 0.487 0.000 1.037 209 Y CB 2.251 40.906 38.460 0.325 0.000 1.320 209 Y HN 0.550 nan 8.280 nan 0.000 0.446 210 P HA 0.178 nan 4.420 nan 0.000 0.286 210 P C -0.065 177.193 177.300 -0.070 0.000 1.293 210 P CA 0.518 63.182 63.100 -0.726 0.000 0.770 210 P CB 0.928 32.263 31.700 -0.607 0.000 1.206 211 A N -0.817 121.754 122.820 -0.416 0.000 1.969 211 A HA -0.120 4.034 4.320 -0.276 0.000 0.218 211 A C 1.163 178.731 177.584 -0.026 0.000 1.169 211 A CA 1.093 52.847 52.037 -0.471 0.000 0.635 211 A CB -1.140 17.137 19.000 -1.204 0.000 0.810 211 A HN 0.597 nan 8.150 nan 0.000 0.445 212 E N -0.036 120.101 120.200 -0.105 0.000 2.480 212 E HA 0.358 4.543 4.350 -0.276 0.000 0.258 212 E C -0.518 176.065 176.600 -0.029 0.000 0.984 212 E CA 0.505 56.852 56.400 -0.088 0.000 0.930 212 E CB -0.060 29.553 29.700 -0.146 0.000 0.936 212 E HN 0.425 nan 8.360 nan 0.000 0.466 213 I N 2.790 123.328 120.570 -0.054 0.000 2.947 213 I HA 0.309 4.313 4.170 -0.276 0.000 0.301 213 I C -1.417 174.642 176.117 -0.097 0.000 1.453 213 I CA -0.358 60.886 61.300 -0.093 0.000 0.984 213 I CB 2.226 40.045 38.000 -0.302 0.000 1.333 213 I HN 0.442 nan 8.210 nan 0.000 0.475 214 T N 6.664 121.160 114.554 -0.096 0.000 2.840 214 T HA 0.555 4.740 4.350 -0.276 0.000 0.287 214 T C -1.115 173.538 174.700 -0.078 0.000 0.991 214 T CA -0.450 61.606 62.100 -0.074 0.000 0.964 214 T CB 1.191 70.025 68.868 -0.057 0.000 0.954 214 T HN 0.180 nan 8.240 nan 0.000 0.438 215 L N 3.674 124.854 121.223 -0.072 0.000 2.349 215 L HA 0.666 4.840 4.340 -0.276 0.000 0.278 215 L C 0.055 176.894 176.870 -0.052 0.000 0.996 215 L CA -0.341 54.450 54.840 -0.082 0.000 0.825 215 L CB 1.581 43.590 42.059 -0.084 0.000 1.243 215 L HN 0.700 nan 8.230 nan 0.000 0.412 216 T N 1.234 115.751 114.554 -0.061 0.000 2.883 216 T HA 0.509 4.694 4.350 -0.276 0.000 0.301 216 T C -1.319 173.383 174.700 0.004 0.000 1.158 216 T CA -0.494 61.615 62.100 0.015 0.000 1.007 216 T CB 1.903 70.790 68.868 0.032 0.000 1.186 216 T HN 0.362 nan 8.240 nan 0.000 0.499 217 W N 1.299 122.682 121.300 0.139 0.000 2.666 217 W HA 0.642 5.136 4.660 -0.278 0.000 0.334 217 W C -0.006 176.624 176.519 0.183 0.000 1.051 217 W CA -0.502 56.959 57.345 0.194 0.000 1.224 217 W CB 1.572 31.140 29.460 0.180 0.000 1.405 217 W HN 0.438 nan 8.180 nan 0.000 0.513 218 Q N 2.076 122.194 119.800 0.530 0.000 2.423 218 Q HA 0.507 4.682 4.340 -0.276 0.000 0.278 218 Q C -1.009 175.099 176.000 0.179 0.000 1.097 218 Q CA -1.324 54.647 55.803 0.280 0.000 0.809 218 Q CB 3.193 32.049 28.738 0.196 0.000 1.391 218 Q HN 0.374 nan 8.270 nan 0.000 0.428 219 R N 1.463 121.937 120.500 -0.043 0.000 2.409 219 R HA 0.195 4.369 4.340 -0.276 0.000 0.313 219 R C -1.083 175.122 176.300 -0.158 0.000 0.953 219 R CA -0.153 55.747 56.100 -0.333 0.000 0.849 219 R CB 0.648 30.623 30.300 -0.542 0.000 1.171 219 R HN 0.667 nan 8.270 nan 0.000 0.458 220 D N 3.321 123.652 120.400 -0.116 0.000 2.911 220 D HA -0.188 4.286 4.640 -0.276 0.000 0.227 220 D C 0.733 177.026 176.300 -0.011 0.000 1.164 220 D CA 2.088 56.060 54.000 -0.046 0.000 0.782 220 D CB -0.979 39.787 40.800 -0.057 0.000 1.094 220 D HN 1.058 nan 8.370 nan 0.000 0.425 221 G N -0.917 107.893 108.800 0.018 0.000 2.176 221 G HA2 -0.327 3.467 3.960 -0.276 0.000 0.253 221 G HA3 -0.327 3.467 3.960 -0.276 0.000 0.253 221 G C 0.011 174.906 174.900 -0.009 0.000 0.979 221 G CA 0.426 45.539 45.100 0.021 0.000 0.641 221 G HN 0.460 nan 8.290 nan 0.000 0.530 222 E N 1.157 121.350 120.200 -0.011 0.000 2.179 222 E HA 0.469 4.653 4.350 -0.276 0.000 0.275 222 E C -0.335 176.269 176.600 0.006 0.000 0.945 222 E CA -0.820 55.572 56.400 -0.014 0.000 0.792 222 E CB 1.169 30.858 29.700 -0.018 0.000 1.125 222 E HN 0.250 nan 8.360 nan 0.000 0.397 223 D N 2.003 122.405 120.400 0.003 0.000 2.472 223 D HA -0.059 4.415 4.640 -0.276 0.000 0.237 223 D C 0.079 176.413 176.300 0.057 0.000 1.141 223 D CA 0.640 54.658 54.000 0.031 0.000 0.875 223 D CB 0.937 41.743 40.800 0.009 0.000 1.192 223 D HN 0.316 nan 8.370 nan 0.000 0.450 224 Q N 0.459 120.323 119.800 0.107 0.000 2.155 224 Q HA 0.048 4.222 4.340 -0.276 0.000 0.273 224 Q C 1.251 177.315 176.000 0.106 0.000 0.857 224 Q CA -0.171 55.702 55.803 0.116 0.000 1.116 224 Q CB 0.236 29.088 28.738 0.190 0.000 1.209 224 Q HN 0.587 nan 8.270 nan 0.000 0.460 225 T N -2.133 112.467 114.554 0.077 0.000 2.624 225 T HA -0.322 3.862 4.350 -0.276 0.000 0.268 225 T C 1.468 176.196 174.700 0.046 0.000 1.041 225 T CA 1.769 63.905 62.100 0.060 0.000 1.159 225 T CB -0.142 68.746 68.868 0.033 0.000 0.863 225 T HN 0.448 nan 8.240 nan 0.000 0.434 226 Q N 0.685 120.506 119.800 0.035 0.000 2.369 226 Q HA -0.013 4.161 4.340 -0.276 0.000 0.206 226 Q C 1.230 177.244 176.000 0.023 0.000 0.963 226 Q CA 1.016 56.833 55.803 0.023 0.000 0.894 226 Q CB 0.088 28.836 28.738 0.017 0.000 0.965 226 Q HN 0.652 nan 8.270 nan 0.000 0.475 227 D N -0.064 120.358 120.400 0.036 0.000 2.395 227 D HA 0.066 4.541 4.640 -0.276 0.000 0.213 227 D C -0.316 175.995 176.300 0.018 0.000 1.110 227 D CA 0.288 54.302 54.000 0.023 0.000 0.835 227 D CB 0.840 41.660 40.800 0.033 0.000 0.965 227 D HN 0.005 nan 8.370 nan 0.000 0.505 228 T N 0.876 115.460 114.554 0.049 0.000 2.794 228 T HA 0.224 4.408 4.350 -0.276 0.000 0.280 228 T C -0.030 174.704 174.700 0.057 0.000 0.987 228 T CA -0.553 61.592 62.100 0.076 0.000 0.993 228 T CB 2.503 71.473 68.868 0.170 0.000 0.939 228 T HN -0.040 nan 8.240 nan 0.000 0.449 229 E N 3.028 123.269 120.200 0.069 0.000 2.146 229 E HA 0.453 4.637 4.350 -0.276 0.000 0.282 229 E C -1.276 175.318 176.600 -0.011 0.000 0.989 229 E CA -0.735 55.689 56.400 0.040 0.000 0.799 229 E CB 0.520 30.283 29.700 0.105 0.000 1.088 229 E HN 0.316 nan 8.360 nan 0.000 0.397 230 L N 6.438 127.586 121.223 -0.125 0.000 2.356 230 L HA 0.383 4.557 4.340 -0.276 0.000 0.277 230 L C -0.909 175.729 176.870 -0.386 0.000 0.996 230 L CA -0.878 53.828 54.840 -0.224 0.000 0.822 230 L CB 1.664 43.661 42.059 -0.104 0.000 1.256 230 L HN 0.489 nan 8.230 nan 0.000 0.413 231 V N 1.438 120.949 119.914 -0.672 0.000 2.863 231 V HA 0.553 4.508 4.120 -0.276 0.000 0.307 231 V C 0.197 176.081 176.094 -0.351 0.000 1.061 231 V CA -0.844 61.091 62.300 -0.609 0.000 1.024 231 V CB 1.396 32.640 31.823 -0.966 0.000 1.049 231 V HN 0.911 nan 8.190 nan 0.000 0.471 232 E N 1.424 121.486 120.200 -0.230 0.000 2.392 232 E HA 0.134 4.318 4.350 -0.276 0.000 0.264 232 E C -0.150 176.401 176.600 -0.082 0.000 1.024 232 E CA -0.373 55.950 56.400 -0.128 0.000 0.903 232 E CB 0.665 30.311 29.700 -0.089 0.000 0.963 232 E HN 0.873 nan 8.360 nan 0.000 0.432 233 T N 5.024 119.567 114.554 -0.018 0.000 2.902 233 T HA 0.071 4.255 4.350 -0.276 0.000 0.301 233 T C 0.039 174.809 174.700 0.116 0.000 1.012 233 T CA 0.170 62.322 62.100 0.087 0.000 1.151 233 T CB 0.088 69.016 68.868 0.100 0.000 0.946 233 T HN 0.452 nan 8.240 nan 0.000 0.542 234 R N 3.459 124.066 120.500 0.179 0.000 2.807 234 R HA 0.600 4.774 4.340 -0.276 0.000 0.276 234 R C -3.210 173.213 176.300 0.205 0.000 0.979 234 R CA -2.495 53.709 56.100 0.173 0.000 0.928 234 R CB 1.439 31.798 30.300 0.099 0.000 1.191 234 R HN 0.273 nan 8.270 nan 0.000 0.471 235 P HA 0.098 nan 4.420 nan 0.000 0.280 235 P C -0.141 177.053 177.300 -0.176 0.000 1.244 235 P CA -0.179 62.801 63.100 -0.201 0.000 0.784 235 P CB 1.759 33.383 31.700 -0.126 0.000 0.913 236 A N 3.150 125.803 122.820 -0.278 0.000 2.072 236 A HA 0.309 4.463 4.320 -0.276 0.000 0.216 236 A C 1.668 179.174 177.584 -0.130 0.000 1.156 236 A CA 1.380 53.327 52.037 -0.151 0.000 0.701 236 A CB -1.148 17.760 19.000 -0.154 0.000 0.816 236 A HN 0.688 nan 8.150 nan 0.000 0.458 237 G N -0.064 108.630 108.800 -0.176 0.000 2.218 237 G HA2 -0.244 3.550 3.960 -0.276 0.000 0.216 237 G HA3 -0.244 3.550 3.960 -0.276 0.000 0.216 237 G C 0.333 175.162 174.900 -0.118 0.000 0.994 237 G CA 0.757 45.783 45.100 -0.123 0.000 0.637 237 G HN 0.808 nan 8.290 nan 0.000 0.505 238 D N -0.139 120.178 120.400 -0.138 0.000 2.440 238 D HA 0.448 4.923 4.640 -0.276 0.000 0.216 238 D C 1.636 177.860 176.300 -0.127 0.000 1.150 238 D CA 0.509 54.444 54.000 -0.110 0.000 0.832 238 D CB -0.217 40.531 40.800 -0.086 0.000 0.992 238 D HN 1.572 nan 8.370 nan 0.000 0.502 239 G N 0.044 108.734 108.800 -0.184 0.000 2.195 239 G HA2 -0.236 3.558 3.960 -0.276 0.000 0.224 239 G HA3 -0.236 3.558 3.960 -0.276 0.000 0.224 239 G C 0.477 175.249 174.900 -0.215 0.000 0.990 239 G CA 0.345 45.341 45.100 -0.174 0.000 0.639 239 G HN 0.807 nan 8.290 nan 0.000 0.514 240 T N -1.580 112.790 114.554 -0.306 0.000 2.938 240 T HA 0.833 5.018 4.350 -0.276 0.000 0.285 240 T C -0.219 174.039 174.700 -0.735 0.000 1.028 240 T CA -0.835 61.099 62.100 -0.276 0.000 1.005 240 T CB 2.299 71.093 68.868 -0.123 0.000 1.157 240 T HN 0.407 nan 8.240 nan 0.000 0.550 241 F N -0.323 119.348 119.950 -0.465 0.000 2.631 241 F HA 0.651 4.977 4.527 -0.334 0.000 0.328 241 F C 0.306 175.544 175.800 -0.938 0.000 1.067 241 F CA -0.964 56.628 58.000 -0.681 0.000 0.969 241 F CB 2.367 40.928 39.000 -0.731 0.000 1.332 241 F HN 0.594 nan 8.300 nan 0.000 0.490 242 Q N 0.822 120.516 119.800 -0.176 0.000 2.456 242 Q HA 0.655 4.830 4.340 -0.276 0.000 0.283 242 Q C -1.536 174.711 176.000 0.412 0.000 1.084 242 Q CA -1.347 54.585 55.803 0.216 0.000 0.801 242 Q CB 3.850 32.760 28.738 0.285 0.000 1.434 242 Q HN 0.533 nan 8.270 nan 0.000 0.419 243 K N 1.143 121.837 120.400 0.491 0.000 2.610 243 K HA 0.470 4.624 4.320 -0.276 0.000 0.278 243 K C -2.056 174.637 176.600 0.155 0.000 0.964 243 K CA -0.592 55.830 56.287 0.224 0.000 0.859 243 K CB 1.877 34.510 32.500 0.221 0.000 1.434 243 K HN 0.766 nan 8.250 nan 0.000 0.410 244 W N 0.872 122.063 121.300 -0.181 0.000 3.118 244 W HA 0.819 5.318 4.660 -0.268 0.000 0.328 244 W C -1.990 174.397 176.519 -0.220 0.000 1.239 244 W CA -1.054 56.059 57.345 -0.387 0.000 1.176 244 W CB 1.339 30.163 29.460 -1.061 0.000 1.433 244 W HN 0.694 nan 8.180 nan 0.000 0.562 245 A N 1.334 124.358 122.820 0.340 0.000 2.422 245 A HA 0.892 5.046 4.320 -0.276 0.000 0.302 245 A C -1.410 176.557 177.584 0.639 0.000 1.041 245 A CA -0.433 51.842 52.037 0.396 0.000 0.708 245 A CB 1.375 20.535 19.000 0.267 0.000 1.257 245 A HN 1.382 nan 8.150 nan 0.000 0.414 246 A N 0.949 124.059 122.820 0.484 0.000 2.454 246 A HA 0.902 5.056 4.320 -0.276 0.000 0.302 246 A C -0.575 176.918 177.584 -0.151 0.000 1.079 246 A CA -0.159 51.969 52.037 0.151 0.000 0.731 246 A CB 1.588 20.630 19.000 0.069 0.000 1.299 246 A HN 2.262 nan 8.150 nan 0.000 0.413 247 V N -1.077 118.527 119.914 -0.516 0.000 2.888 247 V HA 0.774 4.729 4.120 -0.276 0.000 0.309 247 V C -0.744 175.021 176.094 -0.548 0.000 1.114 247 V CA -0.834 61.145 62.300 -0.535 0.000 0.940 247 V CB 1.231 32.592 31.823 -0.769 0.000 1.021 247 V HN 0.738 nan 8.190 nan 0.000 0.426 248 V N 4.056 123.737 119.914 -0.388 0.000 2.383 248 V HA 0.530 4.484 4.120 -0.276 0.000 0.275 248 V C 0.115 175.964 176.094 -0.408 0.000 1.036 248 V CA -0.282 61.796 62.300 -0.369 0.000 0.889 248 V CB 1.293 32.972 31.823 -0.241 0.000 0.985 248 V HN 0.765 nan 8.190 nan 0.000 0.459 249 V N 7.436 127.054 119.914 -0.493 0.000 2.513 249 V HA 0.414 4.368 4.120 -0.276 0.000 0.299 249 V C -2.400 173.547 176.094 -0.245 0.000 1.035 249 V CA -2.303 59.725 62.300 -0.452 0.000 0.889 249 V CB 2.135 33.540 31.823 -0.695 0.000 0.988 249 V HN 0.705 nan 8.190 nan 0.000 0.440 250 P HA 0.148 nan 4.420 nan 0.000 0.271 250 P C -0.236 177.045 177.300 -0.032 0.000 1.226 250 P CA 0.062 63.132 63.100 -0.050 0.000 0.765 250 P CB 0.360 32.077 31.700 0.027 0.000 0.835 251 S N 2.894 118.571 115.700 -0.039 0.000 2.626 251 S HA 0.251 4.555 4.470 -0.276 0.000 0.303 251 S C 1.603 176.227 174.600 0.040 0.000 1.256 251 S CA 1.230 59.431 58.200 0.001 0.000 1.069 251 S CB -0.673 62.534 63.200 0.012 0.000 0.807 251 S HN 0.902 nan 8.310 nan 0.000 0.500 252 G N 3.010 111.845 108.800 0.058 0.000 2.253 252 G HA2 -0.204 3.591 3.960 -0.276 0.000 0.209 252 G HA3 -0.204 3.591 3.960 -0.276 0.000 0.209 252 G C 0.373 175.331 174.900 0.097 0.000 0.997 252 G CA -0.008 45.136 45.100 0.073 0.000 0.640 252 G HN 0.632 nan 8.290 nan 0.000 0.496 253 Q N -0.045 119.823 119.800 0.113 0.000 2.198 253 Q HA 0.319 4.493 4.340 -0.276 0.000 0.209 253 Q C 1.655 177.813 176.000 0.263 0.000 0.848 253 Q CA 0.178 56.086 55.803 0.175 0.000 0.974 253 Q CB 0.374 29.238 28.738 0.209 0.000 1.115 253 Q HN 0.535 nan 8.270 nan 0.000 0.494 254 E N 1.785 122.105 120.200 0.200 0.000 2.114 254 E HA -0.291 3.893 4.350 -0.276 0.000 0.199 254 E C 1.813 178.626 176.600 0.355 0.000 1.008 254 E CA 1.909 58.453 56.400 0.241 0.000 0.810 254 E CB -0.104 29.747 29.700 0.252 0.000 0.739 254 E HN 0.495 nan 8.360 nan 0.000 0.456 255 Q N 0.283 120.252 119.800 0.282 0.000 2.439 255 Q HA -0.096 4.078 4.340 -0.276 0.000 0.211 255 Q C 1.569 177.696 176.000 0.212 0.000 0.978 255 Q CA 0.996 56.942 55.803 0.238 0.000 0.897 255 Q CB -0.077 28.759 28.738 0.163 0.000 0.956 255 Q HN 0.187 nan 8.270 nan 0.000 0.483 256 R N -0.582 120.048 120.500 0.217 0.000 2.240 256 R HA 0.072 4.247 4.340 -0.276 0.000 0.203 256 R C -0.223 176.086 176.300 0.015 0.000 1.011 256 R CA 0.289 56.426 56.100 0.061 0.000 1.007 256 R CB 0.177 30.429 30.300 -0.079 0.000 0.911 256 R HN 0.238 nan 8.270 nan 0.000 0.468 257 Y N 0.643 121.056 120.300 0.188 0.000 2.334 257 Y HA 0.229 4.613 4.550 -0.277 0.000 0.328 257 Y C 0.626 176.782 175.900 0.426 0.000 1.130 257 Y CA -0.650 57.632 58.100 0.304 0.000 1.163 257 Y CB 1.699 40.292 38.460 0.221 0.000 1.207 257 Y HN -0.118 nan 8.280 nan 0.000 0.471 258 T N -0.951 113.952 114.554 0.583 0.000 2.886 258 T HA 0.452 4.636 4.350 -0.276 0.000 0.292 258 T C -1.077 173.604 174.700 -0.032 0.000 1.012 258 T CA -0.865 61.383 62.100 0.248 0.000 0.982 258 T CB 1.019 69.939 68.868 0.086 0.000 1.018 258 T HN 0.795 nan 8.240 nan 0.000 0.451 259 c N 4.290 122.554 118.600 -0.560 0.000 2.319 259 c HA 0.606 5.010 4.570 -0.276 0.000 0.335 259 c C -0.319 173.384 174.090 -0.644 0.000 1.274 259 c CA -0.335 55.446 56.329 -0.912 0.000 1.806 259 c CB -0.758 41.022 42.510 -1.218 0.000 2.329 259 c HN 0.995 nan 8.230 nan 0.000 0.524 260 H N 4.166 123.061 119.070 -0.291 0.000 2.489 260 H HA 0.557 4.947 4.556 -0.277 0.000 0.343 260 H C -0.830 174.405 175.328 -0.154 0.000 1.086 260 H CA -0.336 55.616 56.048 -0.160 0.000 1.198 260 H CB 1.871 31.574 29.762 -0.097 0.000 1.490 260 H HN 0.517 nan 8.280 nan 0.000 0.504 261 V N 3.789 123.678 119.914 -0.041 0.000 2.487 261 V HA 0.234 4.188 4.120 -0.276 0.000 0.298 261 V C -0.280 175.800 176.094 -0.024 0.000 1.028 261 V CA -0.790 61.474 62.300 -0.059 0.000 0.860 261 V CB 2.033 33.805 31.823 -0.085 0.000 0.991 261 V HN 0.722 nan 8.190 nan 0.000 0.427 262 Q N 3.002 122.784 119.800 -0.030 0.000 2.330 262 Q HA 0.677 4.852 4.340 -0.276 0.000 0.269 262 Q C -1.341 174.662 176.000 0.004 0.000 1.022 262 Q CA -0.644 55.151 55.803 -0.014 0.000 0.796 262 Q CB 2.698 31.419 28.738 -0.028 0.000 1.271 262 Q HN 0.891 nan 8.270 nan 0.000 0.450 263 H N -0.088 118.926 119.070 -0.094 0.000 3.079 263 H HA 0.057 4.444 4.556 -0.281 0.000 0.356 263 H C -0.011 175.288 175.328 -0.048 0.000 1.221 263 H CA -0.355 55.631 56.048 -0.103 0.000 1.185 263 H CB 1.646 31.322 29.762 -0.145 0.000 1.882 263 H HN 0.718 nan 8.280 nan 0.000 0.543 264 E N 2.219 122.056 120.200 -0.604 0.000 2.209 264 E HA -0.100 4.085 4.350 -0.276 0.000 0.196 264 E C 1.370 177.937 176.600 -0.055 0.000 0.993 264 E CA 1.380 57.605 56.400 -0.292 0.000 0.819 264 E CB -0.276 29.229 29.700 -0.324 0.000 0.745 264 E HN 0.788 nan 8.360 nan 0.000 0.477 265 G N 0.396 109.300 108.800 0.173 0.000 2.920 265 G HA2 0.066 3.861 3.960 -0.276 0.000 0.208 265 G HA3 0.066 3.861 3.960 -0.276 0.000 0.208 265 G C 0.433 175.448 174.900 0.192 0.000 1.159 265 G CA -0.251 45.016 45.100 0.277 0.000 0.784 265 G HN 0.064 nan 8.290 nan 0.000 0.535 266 L N 1.342 122.659 121.223 0.157 0.000 2.289 266 L HA 0.278 4.453 4.340 -0.276 0.000 0.285 266 L C -0.744 176.160 176.870 0.056 0.000 1.049 266 L CA -1.808 53.088 54.840 0.093 0.000 0.804 266 L CB 2.042 44.148 42.059 0.079 0.000 1.195 266 L HN -0.049 nan 8.230 nan 0.000 0.428 267 P HA -0.104 nan 4.420 nan 0.000 0.223 267 P C -0.143 177.171 177.300 0.023 0.000 1.151 267 P CA 1.056 64.175 63.100 0.032 0.000 0.787 267 P CB 0.413 32.131 31.700 0.030 0.000 0.788 268 K N -0.409 120.005 120.400 0.023 0.000 2.562 268 K HA 0.424 4.578 4.320 -0.276 0.000 0.267 268 K C -3.189 173.422 176.600 0.019 0.000 0.938 268 K CA -1.879 54.418 56.287 0.018 0.000 0.840 268 K CB 1.824 34.333 32.500 0.016 0.000 1.390 268 K HN -0.359 nan 8.250 nan 0.000 0.428 269 P HA 0.048 nan 4.420 nan 0.000 0.266 269 P C -0.897 176.412 177.300 0.016 0.000 1.195 269 P CA -0.009 63.104 63.100 0.022 0.000 0.768 269 P CB 0.418 32.137 31.700 0.033 0.000 0.838 270 L N 2.311 123.533 121.223 -0.002 0.000 2.343 270 L HA 0.452 4.626 4.340 -0.276 0.000 0.275 270 L C 0.367 177.182 176.870 -0.092 0.000 1.056 270 L CA -0.095 54.724 54.840 -0.034 0.000 0.804 270 L CB 1.264 43.298 42.059 -0.041 0.000 1.203 270 L HN 0.290 nan 8.230 nan 0.000 0.440 271 T N 3.971 118.446 114.554 -0.132 0.000 2.906 271 T HA 0.543 4.727 4.350 -0.276 0.000 0.302 271 T C -0.398 174.178 174.700 -0.208 0.000 1.002 271 T CA -0.438 61.489 62.100 -0.289 0.000 0.988 271 T CB 0.745 69.495 68.868 -0.198 0.000 0.972 271 T HN 0.251 nan 8.240 nan 0.000 0.447 272 L N 2.746 123.820 121.223 -0.249 0.000 2.334 272 L HA 0.763 4.937 4.340 -0.276 0.000 0.272 272 L C 0.224 177.063 176.870 -0.051 0.000 1.020 272 L CA -1.134 53.633 54.840 -0.121 0.000 0.812 272 L CB 1.848 43.846 42.059 -0.102 0.000 1.264 272 L HN 0.364 nan 8.230 nan 0.000 0.439 273 R N 1.181 121.717 120.500 0.060 0.000 2.698 273 R HA 0.285 4.459 4.340 -0.276 0.000 0.275 273 R C -1.778 174.667 176.300 0.242 0.000 1.001 273 R CA -0.685 55.526 56.100 0.186 0.000 0.896 273 R CB 2.390 32.771 30.300 0.134 0.000 1.218 273 R HN 0.726 nan 8.270 nan 0.000 0.462 274 W N 5.907 127.327 121.300 0.199 0.000 2.358 274 W HA 0.242 4.736 4.660 -0.278 0.000 0.307 274 W C -0.925 175.663 176.519 0.115 0.000 1.203 274 W CA 0.211 57.657 57.345 0.168 0.000 1.279 274 W CB 0.566 30.154 29.460 0.213 0.000 1.264 274 W HN 0.823 nan 8.180 nan 0.000 0.474 275 E N 0.000 119.988 120.200 -0.353 0.000 2.725 275 E HA 0.000 4.184 4.350 -0.276 0.000 0.291 275 E CA 0.000 56.279 56.400 -0.201 0.000 0.976 275 E CB 0.000 29.679 29.700 -0.035 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440