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 2uwe_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 EGAcVEWLRR 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 3.956 3.960 -0.006 0.000 0.244 1 G C 0.000 174.746 174.900 -0.257 0.000 0.946 1 G CA 0.000 45.033 45.100 -0.111 0.000 0.502 2 S N 0.565 116.113 115.700 -0.254 0.000 2.585 2 S HA 0.639 5.105 4.470 -0.006 0.000 0.273 2 S C -0.315 173.995 174.600 -0.483 0.000 1.339 2 S CA -0.099 57.967 58.200 -0.224 0.000 1.028 2 S CB 0.730 63.865 63.200 -0.110 0.000 0.906 2 S HN 0.681 nan 8.310 nan 0.000 0.528 3 H N 0.052 119.120 119.070 -0.002 0.000 2.907 3 H HA 0.742 5.294 4.556 -0.007 0.000 0.361 3 H C -0.468 174.839 175.328 -0.034 0.000 1.194 3 H CA -0.636 55.386 56.048 -0.043 0.000 1.152 3 H CB 1.957 31.637 29.762 -0.136 0.000 1.867 3 H HN 0.897 nan 8.280 nan 0.000 0.561 4 S N 0.660 116.435 115.700 0.125 0.000 2.579 4 S HA 0.597 5.063 4.470 -0.006 0.000 0.272 4 S C -0.816 173.851 174.600 0.112 0.000 1.141 4 S CA -0.968 57.292 58.200 0.099 0.000 0.843 4 S CB 2.718 65.967 63.200 0.080 0.000 1.122 4 S HN 0.602 nan 8.310 nan 0.000 0.468 5 M N 2.205 121.880 119.600 0.124 0.000 2.326 5 M HA 0.606 5.082 4.480 -0.006 0.000 0.306 5 M C -1.543 174.807 176.300 0.085 0.000 1.054 5 M CA -0.390 54.993 55.300 0.138 0.000 0.922 5 M CB 1.561 34.273 32.600 0.186 0.000 1.632 5 M HN 0.806 nan 8.290 nan 0.000 0.436 6 R N 3.719 124.199 120.500 -0.033 0.000 2.686 6 R HA 0.462 4.798 4.340 -0.006 0.000 0.283 6 R C -2.078 173.888 176.300 -0.557 0.000 0.978 6 R CA -0.615 55.311 56.100 -0.290 0.000 0.897 6 R CB 2.092 32.135 30.300 -0.429 0.000 1.192 6 R HN 0.726 nan 8.270 nan 0.000 0.457 7 Y N 1.287 121.228 120.300 -0.599 0.000 2.393 7 Y HA 0.475 5.023 4.550 -0.005 0.000 0.341 7 Y C -0.390 174.760 175.900 -1.251 0.000 0.988 7 Y CA -0.642 56.973 58.100 -0.808 0.000 1.078 7 Y CB 1.736 39.693 38.460 -0.840 0.000 1.203 7 Y HN 0.387 nan 8.280 nan 0.000 0.453 8 F N 3.686 123.236 119.950 -0.668 0.000 2.493 8 F HA 0.545 5.068 4.527 -0.008 0.000 0.329 8 F C -1.160 174.199 175.800 -0.735 0.000 1.126 8 F CA -0.993 56.672 58.000 -0.559 0.000 0.937 8 F CB 1.031 39.863 39.000 -0.280 0.000 1.146 8 F HN 0.223 nan 8.300 nan 0.000 0.442 9 F N 0.878 120.839 119.950 0.019 0.000 2.493 9 F HA 0.614 5.138 4.527 -0.005 0.000 0.329 9 F C -0.075 175.650 175.800 -0.125 0.000 1.126 9 F CA -0.912 57.026 58.000 -0.103 0.000 0.937 9 F CB 2.179 41.194 39.000 0.025 0.000 1.146 9 F HN 0.211 nan 8.300 nan 0.000 0.442 10 T N 1.465 115.982 114.554 -0.061 0.000 2.847 10 T HA 0.407 4.753 4.350 -0.006 0.000 0.291 10 T C -0.775 173.949 174.700 0.041 0.000 0.998 10 T CA -0.744 61.351 62.100 -0.008 0.000 0.967 10 T CB 1.492 70.341 68.868 -0.032 0.000 0.954 10 T HN 0.516 nan 8.240 nan 0.000 0.441 11 S N 2.781 118.586 115.700 0.174 0.000 2.498 11 S HA 0.693 5.159 4.470 -0.006 0.000 0.317 11 S C -0.690 174.027 174.600 0.196 0.000 1.090 11 S CA -0.533 57.837 58.200 0.282 0.000 1.089 11 S CB 0.474 63.922 63.200 0.412 0.000 0.997 11 S HN 0.492 nan 8.310 nan 0.000 0.470 12 V N 4.859 124.872 119.914 0.166 0.000 2.444 12 V HA 0.487 4.603 4.120 -0.006 0.000 0.294 12 V C 0.180 176.346 176.094 0.120 0.000 1.022 12 V CA -0.980 61.392 62.300 0.120 0.000 0.850 12 V CB 1.667 33.531 31.823 0.068 0.000 0.992 12 V HN 0.972 nan 8.190 nan 0.000 0.426 13 S N 5.280 121.054 115.700 0.123 0.000 2.531 13 S HA 0.462 4.928 4.470 -0.006 0.000 0.279 13 S C -0.074 174.562 174.600 0.060 0.000 1.305 13 S CA -0.573 57.691 58.200 0.106 0.000 1.058 13 S CB 0.360 63.644 63.200 0.139 0.000 0.899 13 S HN 0.701 nan 8.310 nan 0.000 0.493 14 R N 3.429 123.960 120.500 0.053 0.000 2.272 14 R HA 0.297 4.633 4.340 -0.006 0.000 0.323 14 R C -2.154 174.161 176.300 0.025 0.000 1.002 14 R CA -1.949 54.169 56.100 0.030 0.000 0.900 14 R CB 1.005 31.324 30.300 0.032 0.000 1.151 14 R HN 0.493 nan 8.270 nan 0.000 0.507 15 P HA -0.086 nan 4.420 nan 0.000 0.220 15 P C 1.043 178.349 177.300 0.010 0.000 1.148 15 P CA 0.890 63.998 63.100 0.013 0.000 0.803 15 P CB 0.417 32.117 31.700 -0.001 0.000 0.782 16 G N -1.771 107.033 108.800 0.007 0.000 3.126 16 G HA2 0.061 4.017 3.960 -0.006 0.000 0.224 16 G HA3 0.061 4.017 3.960 -0.006 0.000 0.224 16 G C 0.660 175.565 174.900 0.008 0.000 1.142 16 G CA -0.096 45.007 45.100 0.005 0.000 0.759 16 G HN 0.104 nan 8.290 nan 0.000 0.550 17 R N -1.053 119.455 120.500 0.014 0.000 2.892 17 R HA 0.410 4.746 4.340 -0.006 0.000 0.265 17 R C 1.100 177.413 176.300 0.021 0.000 1.025 17 R CA -0.215 55.894 56.100 0.016 0.000 0.982 17 R CB 1.422 31.733 30.300 0.018 0.000 1.185 17 R HN 0.021 nan 8.270 nan 0.000 0.484 18 G N 0.155 108.967 108.800 0.020 0.000 2.534 18 G HA2 -0.087 3.869 3.960 -0.006 0.000 0.217 18 G HA3 -0.087 3.869 3.960 -0.006 0.000 0.217 18 G C 0.168 175.085 174.900 0.028 0.000 1.128 18 G CA 0.573 45.686 45.100 0.021 0.000 0.784 18 G HN 0.455 nan 8.290 nan 0.000 0.542 19 E N -0.105 120.116 120.200 0.036 0.000 2.356 19 E HA 0.281 4.627 4.350 -0.006 0.000 0.275 19 E C -2.682 173.956 176.600 0.062 0.000 0.904 19 E CA -1.974 54.456 56.400 0.049 0.000 0.757 19 E CB 2.960 32.691 29.700 0.052 0.000 1.232 19 E HN -0.056 nan 8.360 nan 0.000 0.442 20 P HA 0.135 nan 4.420 nan 0.000 0.273 20 P C -0.663 176.716 177.300 0.132 0.000 1.250 20 P CA -0.420 62.743 63.100 0.106 0.000 0.793 20 P CB 0.736 32.513 31.700 0.128 0.000 1.011 21 R N 0.608 121.193 120.500 0.142 0.000 2.346 21 R HA 0.549 4.886 4.340 -0.006 0.000 0.311 21 R C -1.557 174.897 176.300 0.257 0.000 0.983 21 R CA -0.542 55.651 56.100 0.154 0.000 0.880 21 R CB -0.164 30.188 30.300 0.086 0.000 1.100 21 R HN 0.435 nan 8.270 nan 0.000 0.453 22 F N 5.755 125.782 119.950 0.127 0.000 2.518 22 F HA 0.600 5.128 4.527 0.001 0.000 0.323 22 F C -1.384 174.535 175.800 0.199 0.000 1.129 22 F CA -0.868 57.252 58.000 0.201 0.000 0.920 22 F CB 1.115 40.282 39.000 0.278 0.000 1.160 22 F HN 0.430 nan 8.300 nan 0.000 0.440 23 I N 5.604 125.876 120.570 -0.496 0.000 2.498 23 I HA 0.693 4.859 4.170 -0.006 0.000 0.290 23 I C -0.858 174.943 176.117 -0.526 0.000 1.032 23 I CA -0.887 60.196 61.300 -0.361 0.000 1.073 23 I CB 2.014 39.916 38.000 -0.165 0.000 1.251 23 I HN 0.746 nan 8.210 nan 0.000 0.426 24 A N 6.235 128.909 122.820 -0.242 0.000 2.343 24 A HA 0.877 5.194 4.320 -0.006 0.000 0.316 24 A C -0.787 176.759 177.584 -0.063 0.000 1.104 24 A CA -0.592 51.364 52.037 -0.136 0.000 0.768 24 A CB 1.513 20.630 19.000 0.193 0.000 1.213 24 A HN 0.601 nan 8.150 nan 0.000 0.456 25 V N -0.002 119.850 119.914 -0.103 0.000 2.789 25 V HA 0.963 5.080 4.120 -0.006 0.000 0.311 25 V C 0.151 176.242 176.094 -0.005 0.000 1.073 25 V CA -0.199 62.085 62.300 -0.027 0.000 0.921 25 V CB 1.472 33.339 31.823 0.073 0.000 1.009 25 V HN 1.356 nan 8.190 nan 0.000 0.426 26 G N 2.366 111.025 108.800 -0.235 0.000 2.372 26 G HA2 0.662 4.618 3.960 -0.006 0.000 0.323 26 G HA3 0.662 4.618 3.960 -0.006 0.000 0.323 26 G C -1.746 173.006 174.900 -0.246 0.000 1.152 26 G CA -0.533 44.261 45.100 -0.509 0.000 0.906 26 G HN 0.655 nan 8.290 nan 0.000 0.460 27 Y N 0.739 121.074 120.300 0.060 0.000 2.446 27 Y HA 0.520 5.065 4.550 -0.007 0.000 0.345 27 Y C -0.073 176.045 175.900 0.364 0.000 0.984 27 Y CA -0.751 57.536 58.100 0.312 0.000 1.058 27 Y CB 2.884 41.519 38.460 0.291 0.000 1.220 27 Y HN 0.348 nan 8.280 nan 0.000 0.455 28 V N 4.499 124.714 119.914 0.501 0.000 2.378 28 V HA 0.280 4.396 4.120 -0.006 0.000 0.288 28 V C -0.235 176.052 176.094 0.322 0.000 1.016 28 V CA -0.748 61.725 62.300 0.289 0.000 0.840 28 V CB 0.974 32.859 31.823 0.104 0.000 0.994 28 V HN 0.980 nan 8.190 nan 0.000 0.431 29 D N 3.256 123.809 120.400 0.255 0.000 3.927 29 D HA -0.252 4.384 4.640 -0.006 0.000 0.142 29 D C 0.727 177.207 176.300 0.301 0.000 0.830 29 D CA 2.067 56.203 54.000 0.228 0.000 1.091 29 D CB -0.325 40.617 40.800 0.236 0.000 0.495 29 D HN 0.710 nan 8.370 nan 0.000 0.489 30 D N 0.306 120.922 120.400 0.360 0.000 2.398 30 D HA 0.088 4.724 4.640 -0.006 0.000 0.210 30 D C -0.059 176.641 176.300 0.667 0.000 1.094 30 D CA 0.425 54.701 54.000 0.459 0.000 0.839 30 D CB 0.368 41.329 40.800 0.269 0.000 0.963 30 D HN 0.127 nan 8.370 nan 0.000 0.506 31 T N 1.404 116.300 114.554 0.569 0.000 2.744 31 T HA 0.145 4.491 4.350 -0.006 0.000 0.291 31 T C 0.159 174.962 174.700 0.171 0.000 0.957 31 T CA -0.433 61.902 62.100 0.391 0.000 1.002 31 T CB 2.313 71.438 68.868 0.429 0.000 0.919 31 T HN -0.056 nan 8.240 nan 0.000 0.468 32 Q N 2.594 122.249 119.800 -0.242 0.000 2.314 32 Q HA 0.301 4.637 4.340 -0.006 0.000 0.258 32 Q C -0.194 175.687 176.000 -0.198 0.000 0.954 32 Q CA -0.277 55.152 55.803 -0.624 0.000 0.890 32 Q CB 0.387 28.607 28.738 -0.863 0.000 1.210 32 Q HN 0.867 nan 8.270 nan 0.000 0.410 33 F N 2.328 122.066 119.950 -0.353 0.000 2.819 33 F HA 0.302 4.826 4.527 -0.005 0.000 0.325 33 F C -0.439 175.215 175.800 -0.243 0.000 1.041 33 F CA -0.440 57.307 58.000 -0.423 0.000 1.184 33 F CB 0.516 39.105 39.000 -0.686 0.000 1.019 33 F HN 0.193 nan 8.300 nan 0.000 0.590 34 V N 0.832 120.286 119.914 -0.766 0.000 3.007 34 V HA 0.857 4.973 4.120 -0.006 0.000 0.311 34 V C -0.900 175.049 176.094 -0.242 0.000 1.120 34 V CA -1.173 60.889 62.300 -0.397 0.000 0.980 34 V CB 1.828 33.417 31.823 -0.389 0.000 1.033 34 V HN 0.562 nan 8.190 nan 0.000 0.429 35 R N 1.946 122.405 120.500 -0.069 0.000 2.707 35 R HA 0.841 5.178 4.340 -0.006 0.000 0.272 35 R C -2.096 174.281 176.300 0.129 0.000 1.011 35 R CA -0.611 55.480 56.100 -0.014 0.000 0.893 35 R CB 2.074 32.334 30.300 -0.065 0.000 1.233 35 R HN 0.853 nan 8.270 nan 0.000 0.464 36 F N 1.490 121.436 119.950 -0.007 0.000 2.561 36 F HA 0.481 5.001 4.527 -0.012 0.000 0.313 36 F C -1.702 174.130 175.800 0.052 0.000 1.126 36 F CA -0.675 57.359 58.000 0.056 0.000 0.918 36 F CB 2.413 41.501 39.000 0.147 0.000 1.199 36 F HN 0.790 nan 8.300 nan 0.000 0.444 37 D N 2.424 122.388 120.400 -0.727 0.000 2.696 37 D HA 0.230 4.866 4.640 -0.006 0.000 0.251 37 D C 0.409 176.294 176.300 -0.691 0.000 1.188 37 D CA -0.113 53.597 54.000 -0.484 0.000 0.876 37 D CB 2.026 42.671 40.800 -0.259 0.000 1.334 37 D HN 0.453 nan 8.370 nan 0.000 0.540 38 S N 2.328 117.861 115.700 -0.278 0.000 2.469 38 S HA -0.135 4.331 4.470 -0.006 0.000 0.238 38 S C 0.939 175.500 174.600 -0.066 0.000 0.998 38 S CA 0.760 58.923 58.200 -0.061 0.000 0.957 38 S CB 0.046 63.404 63.200 0.262 0.000 0.764 38 S HN 0.426 nan 8.310 nan 0.000 0.514 39 D N 1.712 122.059 120.400 -0.088 0.000 2.354 39 D HA 0.442 5.078 4.640 -0.006 0.000 0.209 39 D C 0.809 177.058 176.300 -0.086 0.000 1.015 39 D CA 0.479 54.444 54.000 -0.059 0.000 0.867 39 D CB 0.204 40.983 40.800 -0.035 0.000 0.933 39 D HN 0.581 nan 8.370 nan 0.000 0.520 40 A N 0.310 123.041 122.820 -0.148 0.000 2.332 40 A HA 0.551 4.867 4.320 -0.006 0.000 0.258 40 A C 1.550 179.073 177.584 -0.103 0.000 1.087 40 A CA 0.295 52.252 52.037 -0.135 0.000 0.802 40 A CB 0.642 19.534 19.000 -0.181 0.000 1.042 40 A HN 0.124 nan 8.150 nan 0.000 0.489 41 A N 0.885 123.662 122.820 -0.073 0.000 1.898 41 A HA -0.059 4.257 4.320 -0.006 0.000 0.216 41 A C 2.441 180.004 177.584 -0.035 0.000 1.181 41 A CA 2.352 54.361 52.037 -0.046 0.000 0.620 41 A CB -1.197 17.780 19.000 -0.039 0.000 0.819 41 A HN 1.642 nan 8.150 nan 0.000 0.442 42 S N -1.719 113.954 115.700 -0.045 0.000 2.368 42 S HA -0.204 4.262 4.470 -0.006 0.000 0.225 42 S C 0.903 175.519 174.600 0.027 0.000 1.030 42 S CA 1.289 59.478 58.200 -0.019 0.000 0.999 42 S CB -0.379 62.801 63.200 -0.032 0.000 0.844 42 S HN 0.570 nan 8.310 nan 0.000 0.459 43 Q N 0.464 120.280 119.800 0.027 0.000 2.478 43 Q HA -0.123 4.213 4.340 -0.006 0.000 0.286 43 Q C -0.462 175.746 176.000 0.347 0.000 1.299 43 Q CA 0.940 56.847 55.803 0.174 0.000 0.826 43 Q CB -1.577 27.250 28.738 0.150 0.000 1.199 43 Q HN 0.762 nan 8.270 nan 0.000 0.451 44 R N -0.720 119.974 120.500 0.322 0.000 2.836 44 R HA 0.580 4.916 4.340 -0.006 0.000 0.269 44 R C -0.125 176.428 176.300 0.423 0.000 1.010 44 R CA -1.274 55.014 56.100 0.314 0.000 0.930 44 R CB 0.954 31.339 30.300 0.140 0.000 1.218 44 R HN 0.095 nan 8.270 nan 0.000 0.473 45 M N 1.862 121.673 119.600 0.351 0.000 2.238 45 M HA 0.088 4.564 4.480 -0.006 0.000 0.350 45 M C -0.803 175.637 176.300 0.232 0.000 1.321 45 M CA 1.050 56.557 55.300 0.346 0.000 1.097 45 M CB 0.430 33.209 32.600 0.299 0.000 1.713 45 M HN 0.352 nan 8.290 nan 0.000 0.455 46 E N 6.617 126.898 120.200 0.135 0.000 2.199 46 E HA 0.475 4.821 4.350 -0.006 0.000 0.269 46 E C -2.514 174.051 176.600 -0.057 0.000 0.899 46 E CA -2.145 54.208 56.400 -0.078 0.000 0.772 46 E CB 1.084 30.734 29.700 -0.083 0.000 1.155 46 E HN 0.467 nan 8.360 nan 0.000 0.408 47 P HA 0.092 nan 4.420 nan 0.000 0.271 47 P C -0.184 177.049 177.300 -0.111 0.000 1.216 47 P CA -0.240 62.822 63.100 -0.063 0.000 0.771 47 P CB 0.963 32.552 31.700 -0.186 0.000 0.864 48 R N 0.799 121.223 120.500 -0.127 0.000 2.541 48 R HA 0.446 4.782 4.340 -0.006 0.000 0.332 48 R C 0.191 176.367 176.300 -0.206 0.000 0.951 48 R CA -0.215 55.786 56.100 -0.164 0.000 1.136 48 R CB 0.779 30.971 30.300 -0.180 0.000 1.449 48 R HN 0.537 nan 8.270 nan 0.000 0.531 49 A N 1.060 123.697 122.820 -0.305 0.000 2.413 49 A HA 0.653 4.969 4.320 -0.006 0.000 0.307 49 A C -2.153 175.172 177.584 -0.431 0.000 1.087 49 A CA -1.353 50.401 52.037 -0.472 0.000 0.750 49 A CB 1.832 20.234 19.000 -0.997 0.000 1.296 49 A HN -0.195 nan 8.150 nan 0.000 0.423 50 P HA -0.115 nan 4.420 nan 0.000 0.217 50 P C 1.294 178.571 177.300 -0.039 0.000 1.150 50 P CA 1.440 64.483 63.100 -0.097 0.000 0.832 50 P CB -0.040 31.673 31.700 0.021 0.000 0.787 51 W N -1.314 120.011 121.300 0.041 0.000 2.678 51 W HA 0.132 4.789 4.660 -0.006 0.000 0.256 51 W C 1.230 177.780 176.519 0.052 0.000 1.280 51 W CA -0.082 57.284 57.345 0.035 0.000 1.345 51 W CB -1.346 28.117 29.460 0.005 0.000 1.118 51 W HN -0.120 nan 8.180 nan 0.000 0.629 52 I N 2.019 122.467 120.570 -0.203 0.000 2.928 52 I HA -0.117 4.049 4.170 -0.006 0.000 0.266 52 I C 2.130 178.387 176.117 0.233 0.000 1.234 52 I CA 1.164 62.444 61.300 -0.034 0.000 1.483 52 I CB -0.390 37.523 38.000 -0.144 0.000 1.097 52 I HN -0.076 nan 8.210 nan 0.000 0.455 53 E N 0.036 120.349 120.200 0.189 0.000 2.338 53 E HA -0.242 4.104 4.350 -0.006 0.000 0.197 53 E C 1.777 178.525 176.600 0.246 0.000 1.007 53 E CA 0.896 57.439 56.400 0.238 0.000 0.849 53 E CB -0.060 29.697 29.700 0.095 0.000 0.774 53 E HN 0.715 nan 8.360 nan 0.000 0.506 54 Q N 0.755 120.675 119.800 0.201 0.000 2.435 54 Q HA 0.021 4.358 4.340 -0.006 0.000 0.207 54 Q C 0.225 176.323 176.000 0.163 0.000 0.956 54 Q CA 0.362 56.266 55.803 0.168 0.000 0.917 54 Q CB 0.078 28.901 28.738 0.142 0.000 0.997 54 Q HN 0.039 nan 8.270 nan 0.000 0.497 55 E N 1.816 122.104 120.200 0.148 0.000 2.398 55 E HA 0.181 4.527 4.350 -0.006 0.000 0.263 55 E C 0.242 176.981 176.600 0.231 0.000 1.046 55 E CA 0.488 56.909 56.400 0.034 0.000 0.908 55 E CB 0.748 30.162 29.700 -0.476 0.000 0.963 55 E HN 0.346 nan 8.360 nan 0.000 0.431 56 G N 1.864 110.785 108.800 0.202 0.000 2.543 56 G HA2 0.237 4.193 3.960 -0.006 0.000 0.290 56 G HA3 0.237 4.193 3.960 -0.006 0.000 0.290 56 G C -1.689 173.433 174.900 0.369 0.000 1.310 56 G CA -0.996 44.265 45.100 0.269 0.000 1.025 56 G HN 0.268 nan 8.290 nan 0.000 0.502 57 P HA -0.065 nan 4.420 nan 0.000 0.218 57 P C 1.596 179.057 177.300 0.269 0.000 1.148 57 P CA 0.925 64.217 63.100 0.320 0.000 0.822 57 P CB 0.301 32.122 31.700 0.201 0.000 0.784 58 E N -1.425 118.900 120.200 0.209 0.000 2.106 58 E HA -0.197 4.149 4.350 -0.006 0.000 0.192 58 E C 2.002 178.686 176.600 0.139 0.000 0.984 58 E CA 1.042 57.538 56.400 0.160 0.000 0.806 58 E CB -1.012 28.776 29.700 0.147 0.000 0.750 58 E HN 0.382 nan 8.360 nan 0.000 0.458 59 Y N 0.050 120.357 120.300 0.012 0.000 2.128 59 Y HA -0.256 4.292 4.550 -0.004 0.000 0.284 59 Y C 2.016 177.787 175.900 -0.215 0.000 1.154 59 Y CA 1.880 59.887 58.100 -0.155 0.000 1.149 59 Y CB -0.557 37.725 38.460 -0.297 0.000 0.976 59 Y HN 0.011 nan 8.280 nan 0.000 0.505 60 W N 0.625 122.010 121.300 0.142 0.000 2.388 60 W HA -0.132 4.523 4.660 -0.009 0.000 0.294 60 W C 2.138 178.636 176.519 -0.035 0.000 1.212 60 W CA 0.901 58.268 57.345 0.036 0.000 1.271 60 W CB -0.361 29.174 29.460 0.126 0.000 1.126 60 W HN 0.044 nan 8.180 nan 0.000 0.535 61 D N -0.317 120.197 120.400 0.191 0.000 2.097 61 D HA -0.135 4.501 4.640 -0.006 0.000 0.195 61 D C 2.387 178.685 176.300 -0.003 0.000 0.989 61 D CA 1.852 55.906 54.000 0.091 0.000 0.827 61 D CB -1.156 39.697 40.800 0.088 0.000 0.966 61 D HN 0.198 nan 8.370 nan 0.000 0.456 62 G N 1.113 109.876 108.800 -0.062 0.000 2.459 62 G HA2 -0.251 3.705 3.960 -0.006 0.000 0.217 62 G HA3 -0.251 3.705 3.960 -0.006 0.000 0.217 62 G C 1.505 176.278 174.900 -0.212 0.000 1.183 62 G CA 0.604 45.625 45.100 -0.132 0.000 0.776 62 G HN 0.143 nan 8.290 nan 0.000 0.552 63 E N 0.480 120.472 120.200 -0.346 0.000 2.110 63 E HA -0.077 4.269 4.350 -0.006 0.000 0.193 63 E C 2.748 179.237 176.600 -0.185 0.000 0.988 63 E CA 1.253 57.446 56.400 -0.346 0.000 0.804 63 E CB -0.885 28.507 29.700 -0.513 0.000 0.745 63 E HN 0.348 nan 8.360 nan 0.000 0.458 64 T N 1.958 116.462 114.554 -0.083 0.000 2.674 64 T HA -0.181 4.165 4.350 -0.006 0.000 0.265 64 T C 1.925 176.545 174.700 -0.134 0.000 1.039 64 T CA 1.915 63.978 62.100 -0.061 0.000 1.150 64 T CB -0.210 68.686 68.868 0.046 0.000 0.864 64 T HN 0.352 nan 8.240 nan 0.000 0.427 65 R N 1.478 121.920 120.500 -0.096 0.000 2.120 65 R HA 0.015 4.351 4.340 -0.006 0.000 0.234 65 R C 2.164 178.391 176.300 -0.122 0.000 1.123 65 R CA 1.268 57.309 56.100 -0.097 0.000 0.975 65 R CB -0.257 30.005 30.300 -0.063 0.000 0.866 65 R HN 0.280 nan 8.270 nan 0.000 0.446 66 K N 0.735 121.058 120.400 -0.128 0.000 2.031 66 K HA -0.038 4.278 4.320 -0.006 0.000 0.205 66 K C 2.129 178.703 176.600 -0.043 0.000 1.049 66 K CA 1.245 57.483 56.287 -0.082 0.000 0.939 66 K CB -0.207 32.227 32.500 -0.110 0.000 0.717 66 K HN 0.038 nan 8.250 nan 0.000 0.438 67 V N 1.940 121.720 119.914 -0.223 0.000 2.515 67 V HA -0.223 3.893 4.120 -0.006 0.000 0.250 67 V C 1.765 177.606 176.094 -0.422 0.000 1.058 67 V CA 1.725 63.837 62.300 -0.314 0.000 1.064 67 V CB -0.196 31.407 31.823 -0.367 0.000 0.675 67 V HN 0.252 nan 8.190 nan 0.000 0.461 68 K N -0.078 120.047 120.400 -0.459 0.000 2.148 68 K HA -0.045 4.271 4.320 -0.006 0.000 0.204 68 K C 2.201 178.628 176.600 -0.288 0.000 1.050 68 K CA 1.341 57.391 56.287 -0.395 0.000 0.942 68 K CB -0.340 32.011 32.500 -0.248 0.000 0.724 68 K HN 0.554 nan 8.250 nan 0.000 0.446 69 A N 0.953 123.642 122.820 -0.218 0.000 1.929 69 A HA -0.154 4.162 4.320 -0.006 0.000 0.216 69 A C 1.756 179.141 177.584 -0.331 0.000 1.176 69 A CA 1.118 53.021 52.037 -0.225 0.000 0.628 69 A CB -0.644 18.248 19.000 -0.180 0.000 0.816 69 A HN 0.295 nan 8.150 nan 0.000 0.444 70 H N -0.794 118.013 119.070 -0.438 0.000 2.319 70 H HA -0.131 4.421 4.556 -0.007 0.000 0.299 70 H C 2.666 177.462 175.328 -0.886 0.000 1.092 70 H CA 1.741 57.419 56.048 -0.616 0.000 1.302 70 H CB -0.146 29.390 29.762 -0.378 0.000 1.373 70 H HN 0.578 nan 8.280 nan 0.000 0.497 71 S N 0.145 115.315 115.700 -0.883 0.000 2.359 71 S HA -0.159 4.307 4.470 -0.006 0.000 0.224 71 S C 2.099 176.356 174.600 -0.571 0.000 1.035 71 S CA 1.130 58.557 58.200 -1.287 0.000 1.018 71 S CB 0.053 62.729 63.200 -0.873 0.000 0.876 71 S HN 0.357 nan 8.310 nan 0.000 0.448 72 Q N 0.364 119.937 119.800 -0.378 0.000 2.119 72 Q HA -0.042 4.294 4.340 -0.006 0.000 0.201 72 Q C 2.374 178.247 176.000 -0.212 0.000 0.972 72 Q CA 1.737 57.405 55.803 -0.225 0.000 0.847 72 Q CB -1.259 27.372 28.738 -0.177 0.000 0.903 72 Q HN 0.588 nan 8.270 nan 0.000 0.433 73 T N 0.750 115.115 114.554 -0.314 0.000 2.737 73 T HA -0.115 4.231 4.350 -0.006 0.000 0.265 73 T C 1.501 176.110 174.700 -0.151 0.000 1.038 73 T CA 1.312 63.244 62.100 -0.279 0.000 1.144 73 T CB -0.221 68.393 68.868 -0.423 0.000 0.866 73 T HN 0.339 nan 8.240 nan 0.000 0.434 74 H N 0.625 119.656 119.070 -0.065 0.000 2.495 74 H HA 0.155 4.708 4.556 -0.006 0.000 0.287 74 H C 2.371 177.732 175.328 0.056 0.000 1.033 74 H CA 0.711 56.795 56.048 0.061 0.000 1.307 74 H CB -0.180 29.708 29.762 0.209 0.000 1.401 74 H HN 0.294 nan 8.280 nan 0.000 0.555 75 R N 0.767 121.316 120.500 0.082 0.000 2.066 75 R HA -0.072 4.265 4.340 -0.006 0.000 0.232 75 R C 1.928 178.245 176.300 0.029 0.000 1.131 75 R CA 1.085 57.222 56.100 0.062 0.000 0.955 75 R CB -0.080 30.226 30.300 0.010 0.000 0.851 75 R HN 0.043 nan 8.270 nan 0.000 0.432 76 V N 1.664 121.571 119.914 -0.012 0.000 2.427 76 V HA -0.198 3.918 4.120 -0.006 0.000 0.248 76 V C 1.526 177.584 176.094 -0.059 0.000 1.051 76 V CA 1.926 64.201 62.300 -0.041 0.000 1.048 76 V CB -0.481 31.305 31.823 -0.061 0.000 0.666 76 V HN 0.347 nan 8.190 nan 0.000 0.456 77 D N 0.212 120.600 120.400 -0.021 0.000 2.149 77 D HA -0.147 4.489 4.640 -0.006 0.000 0.198 77 D C 2.116 178.343 176.300 -0.123 0.000 0.990 77 D CA 1.114 55.076 54.000 -0.063 0.000 0.839 77 D CB -0.271 40.573 40.800 0.073 0.000 0.948 77 D HN 0.333 nan 8.370 nan 0.000 0.460 78 L N 0.372 121.585 121.223 -0.017 0.000 2.012 78 L HA -0.121 4.216 4.340 -0.006 0.000 0.210 78 L C 2.532 179.369 176.870 -0.054 0.000 1.073 78 L CA 1.599 56.447 54.840 0.013 0.000 0.748 78 L CB -0.651 41.475 42.059 0.111 0.000 0.891 78 L HN 0.120 nan 8.230 nan 0.000 0.431 79 G N -1.413 107.350 108.800 -0.063 0.000 2.422 79 G HA2 -0.204 3.752 3.960 -0.006 0.000 0.218 79 G HA3 -0.204 3.752 3.960 -0.006 0.000 0.218 79 G C 1.546 176.332 174.900 -0.189 0.000 1.140 79 G CA 1.161 46.210 45.100 -0.085 0.000 0.775 79 G HN 0.310 nan 8.290 nan 0.000 0.545 80 T N 1.413 115.792 114.554 -0.293 0.000 2.737 80 T HA -0.009 4.337 4.350 -0.006 0.000 0.265 80 T C 2.400 176.621 174.700 -0.799 0.000 1.038 80 T CA 0.802 62.575 62.100 -0.544 0.000 1.144 80 T CB -0.186 68.340 68.868 -0.569 0.000 0.866 80 T HN 0.149 nan 8.240 nan 0.000 0.434 81 L N 0.338 121.181 121.223 -0.633 0.000 2.156 81 L HA 0.033 4.369 4.340 -0.006 0.000 0.208 81 L C 2.886 179.625 176.870 -0.218 0.000 1.095 81 L CA 0.965 55.466 54.840 -0.566 0.000 0.770 81 L CB -0.475 40.981 42.059 -1.006 0.000 0.914 81 L HN 0.140 nan 8.230 nan 0.000 0.439 82 R N 0.337 120.736 120.500 -0.168 0.000 2.091 82 R HA -0.161 4.175 4.340 -0.006 0.000 0.238 82 R C 2.219 178.518 176.300 -0.002 0.000 1.136 82 R CA 1.579 57.664 56.100 -0.024 0.000 0.959 82 R CB -0.383 29.919 30.300 0.003 0.000 0.856 82 R HN 0.414 nan 8.270 nan 0.000 0.437 83 G N -0.698 108.051 108.800 -0.085 0.000 2.394 83 G HA2 -0.230 3.726 3.960 -0.006 0.000 0.215 83 G HA3 -0.230 3.726 3.960 -0.006 0.000 0.215 83 G C 0.952 175.877 174.900 0.041 0.000 1.165 83 G CA 0.276 45.351 45.100 -0.042 0.000 0.784 83 G HN 0.252 nan 8.290 nan 0.000 0.535 84 Y N 0.152 120.362 120.300 -0.149 0.000 2.165 84 Y HA -0.064 4.486 4.550 -0.000 0.000 0.286 84 Y C 2.169 177.874 175.900 -0.324 0.000 1.155 84 Y CA 0.268 58.193 58.100 -0.292 0.000 1.164 84 Y CB -0.812 37.366 38.460 -0.470 0.000 0.978 84 Y HN 0.319 nan 8.280 nan 0.000 0.513 85 Y N -0.128 120.251 120.300 0.131 0.000 2.457 85 Y HA 0.140 4.685 4.550 -0.008 0.000 0.263 85 Y C 0.495 176.434 175.900 0.064 0.000 1.164 85 Y CA -0.351 57.806 58.100 0.095 0.000 1.274 85 Y CB -0.460 38.070 38.460 0.117 0.000 1.097 85 Y HN 0.114 nan 8.280 nan 0.000 0.523 86 N N 1.502 120.294 118.700 0.153 0.000 2.738 86 N HA -0.222 4.514 4.740 -0.006 0.000 0.249 86 N C -0.720 174.856 175.510 0.110 0.000 1.047 86 N CA 0.685 53.797 53.050 0.103 0.000 0.707 86 N CB -1.196 37.339 38.487 0.081 0.000 0.937 86 N HN 0.547 nan 8.380 nan 0.000 0.545 87 Q N 0.129 120.000 119.800 0.119 0.000 2.214 87 Q HA 0.470 4.807 4.340 -0.006 0.000 0.251 87 Q C 0.681 176.748 176.000 0.111 0.000 0.936 87 Q CA -0.580 55.296 55.803 0.121 0.000 0.894 87 Q CB 1.179 29.980 28.738 0.105 0.000 1.252 87 Q HN 0.398 nan 8.270 nan 0.000 0.448 88 S N 0.448 116.221 115.700 0.122 0.000 2.655 88 S HA 0.127 4.593 4.470 -0.006 0.000 0.265 88 S C 0.315 174.986 174.600 0.119 0.000 1.240 88 S CA -0.550 57.709 58.200 0.098 0.000 0.986 88 S CB 0.754 63.999 63.200 0.076 0.000 0.985 88 S HN 0.601 nan 8.310 nan 0.000 0.562 89 E N 0.186 120.436 120.200 0.084 0.000 2.478 89 E HA 0.262 4.608 4.350 -0.006 0.000 0.194 89 E C 1.832 178.471 176.600 0.065 0.000 1.045 89 E CA 0.631 57.080 56.400 0.081 0.000 0.868 89 E CB -0.391 29.342 29.700 0.055 0.000 0.885 89 E HN 0.708 nan 8.360 nan 0.000 0.505 90 A N 0.886 123.738 122.820 0.054 0.000 1.969 90 A HA 0.115 4.432 4.320 -0.006 0.000 0.218 90 A C 1.544 179.128 177.584 -0.001 0.000 1.169 90 A CA 1.141 53.193 52.037 0.026 0.000 0.635 90 A CB -0.502 18.511 19.000 0.022 0.000 0.810 90 A HN 0.256 nan 8.150 nan 0.000 0.445 91 G N -1.031 107.764 108.800 -0.008 0.000 2.451 91 G HA2 0.436 4.392 3.960 -0.006 0.000 0.303 91 G HA3 0.436 4.392 3.960 -0.006 0.000 0.303 91 G C -0.278 174.479 174.900 -0.239 0.000 1.166 91 G CA 0.271 45.288 45.100 -0.138 0.000 0.884 91 G HN 0.242 nan 8.290 nan 0.000 0.514 92 S N -0.038 115.463 115.700 -0.332 0.000 2.480 92 S HA 0.530 4.997 4.470 -0.006 0.000 0.286 92 S C -0.575 173.738 174.600 -0.478 0.000 1.180 92 S CA -0.762 57.280 58.200 -0.265 0.000 1.075 92 S CB 0.189 63.307 63.200 -0.136 0.000 0.996 92 S HN 0.562 nan 8.310 nan 0.000 0.487 93 H N 2.017 121.087 119.070 0.000 0.000 2.797 93 H HA 0.456 5.007 4.556 -0.009 0.000 0.372 93 H C -0.713 174.617 175.328 0.005 0.000 1.168 93 H CA -0.589 55.425 56.048 -0.056 0.000 1.163 93 H CB 1.942 31.702 29.762 -0.003 0.000 1.778 93 H HN 0.510 nan 8.280 nan 0.000 0.551 94 T N 2.005 116.601 114.554 0.069 0.000 2.809 94 T HA 0.304 4.651 4.350 -0.006 0.000 0.284 94 T C -0.042 174.771 174.700 0.188 0.000 0.992 94 T CA -0.638 61.522 62.100 0.099 0.000 0.957 94 T CB 1.296 70.181 68.868 0.028 0.000 0.942 94 T HN 0.169 nan 8.240 nan 0.000 0.439 95 V N 4.267 124.326 119.914 0.242 0.000 2.370 95 V HA 0.406 4.522 4.120 -0.006 0.000 0.279 95 V C -0.049 176.138 176.094 0.155 0.000 1.029 95 V CA -0.661 61.790 62.300 0.252 0.000 0.870 95 V CB 1.380 33.344 31.823 0.234 0.000 0.984 95 V HN 0.813 nan 8.190 nan 0.000 0.451 96 Q N 3.854 123.740 119.800 0.143 0.000 2.342 96 Q HA 0.665 5.002 4.340 -0.006 0.000 0.267 96 Q C -0.594 175.402 176.000 -0.008 0.000 1.038 96 Q CA -0.680 55.171 55.803 0.080 0.000 0.832 96 Q CB 2.907 31.698 28.738 0.089 0.000 1.323 96 Q HN 0.634 nan 8.270 nan 0.000 0.448 97 R N 2.550 123.018 120.500 -0.053 0.000 2.621 97 R HA 0.551 4.888 4.340 -0.006 0.000 0.284 97 R C -1.682 174.651 176.300 0.055 0.000 0.998 97 R CA -0.562 55.403 56.100 -0.225 0.000 0.895 97 R CB 1.666 31.666 30.300 -0.499 0.000 1.195 97 R HN 0.583 nan 8.270 nan 0.000 0.450 98 M N 5.056 124.637 119.600 -0.032 0.000 2.393 98 M HA 0.365 4.841 4.480 -0.006 0.000 0.299 98 M C -2.034 174.313 176.300 0.078 0.000 1.103 98 M CA -0.657 54.586 55.300 -0.094 0.000 0.910 98 M CB 1.884 34.423 32.600 -0.102 0.000 1.659 98 M HN 0.719 nan 8.290 nan 0.000 0.445 99 Y N 1.502 121.877 120.300 0.126 0.000 2.597 99 Y HA 0.935 5.480 4.550 -0.008 0.000 0.340 99 Y C -0.591 175.497 175.900 0.314 0.000 1.097 99 Y CA -0.546 57.738 58.100 0.307 0.000 1.037 99 Y CB 1.189 39.954 38.460 0.508 0.000 1.305 99 Y HN 0.928 nan 8.280 nan 0.000 0.463 100 G N -0.565 108.643 108.800 0.680 0.000 2.317 100 G HA2 0.474 4.430 3.960 -0.006 0.000 0.293 100 G HA3 0.474 4.430 3.960 -0.006 0.000 0.293 100 G C -1.689 173.509 174.900 0.497 0.000 1.287 100 G CA -0.445 44.975 45.100 0.534 0.000 0.850 100 G HN 1.624 nan 8.290 nan 0.000 0.515 101 c N -0.733 118.084 118.600 0.362 0.000 2.802 101 c HA 0.893 5.459 4.570 -0.006 0.000 0.307 101 c C -1.132 173.069 174.090 0.184 0.000 1.222 101 c CA -1.247 55.258 56.329 0.293 0.000 1.580 101 c CB 1.668 44.361 42.510 0.306 0.000 2.119 101 c HN 0.705 nan 8.230 nan 0.000 0.479 102 D N 1.146 121.572 120.400 0.044 0.000 2.198 102 D HA 0.650 5.286 4.640 -0.006 0.000 0.247 102 D C -0.058 176.185 176.300 -0.095 0.000 1.010 102 D CA -0.064 53.933 54.000 -0.004 0.000 0.880 102 D CB 2.105 42.905 40.800 -0.001 0.000 1.209 102 D HN 0.883 nan 8.370 nan 0.000 0.451 103 V N -1.458 118.447 119.914 -0.014 0.000 2.864 103 V HA 0.939 5.055 4.120 -0.006 0.000 0.314 103 V C 0.625 176.747 176.094 0.047 0.000 1.073 103 V CA -0.801 61.512 62.300 0.022 0.000 0.956 103 V CB 1.489 33.352 31.823 0.066 0.000 1.023 103 V HN 0.495 nan 8.190 nan 0.000 0.435 104 G N 1.273 110.118 108.800 0.076 0.000 2.553 104 G HA2 0.371 4.328 3.960 -0.006 0.000 0.278 104 G HA3 0.371 4.328 3.960 -0.006 0.000 0.278 104 G C 1.042 176.051 174.900 0.182 0.000 1.349 104 G CA 0.112 45.259 45.100 0.079 0.000 1.037 104 G HN 1.587 nan 8.290 nan 0.000 0.508 105 S N -0.733 115.043 115.700 0.125 0.000 2.481 105 S HA -0.121 4.345 4.470 -0.006 0.000 0.231 105 S C 1.471 176.156 174.600 0.141 0.000 0.996 105 S CA 1.533 59.829 58.200 0.160 0.000 0.942 105 S CB -0.120 63.111 63.200 0.050 0.000 0.768 105 S HN 0.664 nan 8.310 nan 0.000 0.520 106 D N -0.799 119.668 120.400 0.112 0.000 2.349 106 D HA -0.106 4.530 4.640 -0.006 0.000 0.224 106 D C -0.150 176.265 176.300 0.191 0.000 1.029 106 D CA -0.114 53.913 54.000 0.046 0.000 0.879 106 D CB -0.779 40.041 40.800 0.033 0.000 0.906 106 D HN 0.456 nan 8.370 nan 0.000 0.528 107 W N 0.764 122.092 121.300 0.046 0.000 3.750 107 W HA -0.212 4.445 4.660 -0.005 0.000 0.329 107 W C -0.322 176.225 176.519 0.048 0.000 1.247 107 W CA -0.602 56.776 57.345 0.054 0.000 0.698 107 W CB -2.656 26.821 29.460 0.030 0.000 2.324 107 W HN 0.082 nan 8.180 nan 0.000 1.357 108 R N 0.028 120.671 120.500 0.239 0.000 2.604 108 R HA 0.494 4.830 4.340 -0.006 0.000 0.287 108 R C 0.243 176.645 176.300 0.170 0.000 0.970 108 R CA -1.276 54.933 56.100 0.182 0.000 0.946 108 R CB 0.860 31.243 30.300 0.138 0.000 1.127 108 R HN -0.156 nan 8.270 nan 0.000 0.473 109 F N 2.518 122.492 119.950 0.040 0.000 2.623 109 F HA -0.128 4.395 4.527 -0.007 0.000 0.386 109 F C 0.339 176.149 175.800 0.018 0.000 1.068 109 F CA 0.834 58.847 58.000 0.021 0.000 1.265 109 F CB 0.410 39.410 39.000 0.000 0.000 1.026 109 F HN 0.443 nan 8.300 nan 0.000 0.568 110 L N 4.392 125.181 121.223 -0.722 0.000 2.588 110 L HA 0.351 4.688 4.340 -0.006 0.000 0.194 110 L C 0.364 176.738 176.870 -0.826 0.000 1.070 110 L CA -0.139 54.380 54.840 -0.535 0.000 0.852 110 L CB 0.200 42.097 42.059 -0.269 0.000 1.199 110 L HN 0.469 nan 8.230 nan 0.000 0.486 111 R N -1.015 118.855 120.500 -1.050 0.000 2.740 111 R HA 0.602 4.938 4.340 -0.006 0.000 0.273 111 R C -0.975 174.915 176.300 -0.683 0.000 0.998 111 R CA -0.560 55.080 56.100 -0.767 0.000 0.900 111 R CB 2.048 32.056 30.300 -0.486 0.000 1.223 111 R HN 0.064 nan 8.270 nan 0.000 0.466 112 G N 1.098 109.695 108.800 -0.337 0.000 2.571 112 G HA2 0.635 4.591 3.960 -0.006 0.000 0.304 112 G HA3 0.635 4.591 3.960 -0.006 0.000 0.304 112 G C -1.717 173.028 174.900 -0.258 0.000 1.314 112 G CA -0.335 44.764 45.100 -0.002 0.000 0.975 112 G HN 0.340 nan 8.290 nan 0.000 0.485 113 Y N 0.380 120.838 120.300 0.263 0.000 2.499 113 Y HA 0.655 5.201 4.550 -0.007 0.000 0.347 113 Y C -0.040 176.113 175.900 0.421 0.000 0.987 113 Y CA -0.930 57.333 58.100 0.272 0.000 1.044 113 Y CB 2.718 41.297 38.460 0.199 0.000 1.245 113 Y HN 0.602 nan 8.280 nan 0.000 0.461 114 H N 3.243 122.590 119.070 0.462 0.000 3.278 114 H HA 0.253 4.804 4.556 -0.008 0.000 0.326 114 H C -1.849 173.806 175.328 0.544 0.000 1.113 114 H CA -0.500 55.849 56.048 0.500 0.000 1.553 114 H CB 1.301 31.336 29.762 0.456 0.000 1.997 114 H HN 0.966 nan 8.280 nan 0.000 0.456 115 Q N 3.771 123.703 119.800 0.220 0.000 2.462 115 Q HA 0.410 4.747 4.340 -0.006 0.000 0.285 115 Q C -1.908 174.198 176.000 0.176 0.000 1.035 115 Q CA -1.111 54.898 55.803 0.344 0.000 0.799 115 Q CB 2.679 31.619 28.738 0.335 0.000 1.452 115 Q HN 0.334 nan 8.270 nan 0.000 0.404 116 Y N -0.395 120.082 120.300 0.295 0.000 2.512 116 Y HA 0.792 5.337 4.550 -0.008 0.000 0.348 116 Y C -0.684 175.388 175.900 0.287 0.000 0.990 116 Y CA -0.590 57.677 58.100 0.279 0.000 1.033 116 Y CB 2.863 41.533 38.460 0.349 0.000 1.259 116 Y HN 0.895 nan 8.280 nan 0.000 0.461 117 A N 1.949 124.993 122.820 0.373 0.000 2.414 117 A HA 0.671 4.987 4.320 -0.006 0.000 0.306 117 A C -2.438 175.337 177.584 0.319 0.000 1.054 117 A CA -0.650 51.578 52.037 0.319 0.000 0.724 117 A CB 1.002 20.124 19.000 0.203 0.000 1.267 117 A HN 0.613 nan 8.150 nan 0.000 0.418 118 Y N 1.761 122.137 120.300 0.126 0.000 2.328 118 Y HA 0.418 4.963 4.550 -0.007 0.000 0.333 118 Y C -0.302 175.610 175.900 0.020 0.000 0.958 118 Y CA -1.043 57.074 58.100 0.028 0.000 1.167 118 Y CB 0.884 39.308 38.460 -0.061 0.000 1.151 118 Y HN 0.885 nan 8.280 nan 0.000 0.470 119 D N 4.463 124.686 120.400 -0.295 0.000 2.689 119 D HA -0.183 4.453 4.640 -0.006 0.000 0.237 119 D C 1.208 177.452 176.300 -0.094 0.000 1.148 119 D CA 1.765 55.612 54.000 -0.256 0.000 0.656 119 D CB -1.228 39.333 40.800 -0.398 0.000 1.050 119 D HN 1.208 nan 8.370 nan 0.000 0.426 120 G N -0.939 107.850 108.800 -0.017 0.000 2.179 120 G HA2 -0.380 3.576 3.960 -0.006 0.000 0.260 120 G HA3 -0.380 3.576 3.960 -0.006 0.000 0.260 120 G C 0.363 175.293 174.900 0.049 0.000 0.977 120 G CA 0.811 45.920 45.100 0.014 0.000 0.641 120 G HN 0.596 nan 8.290 nan 0.000 0.533 121 K N 1.557 122.001 120.400 0.074 0.000 2.244 121 K HA 0.497 4.813 4.320 -0.006 0.000 0.260 121 K C -0.238 176.477 176.600 0.191 0.000 0.951 121 K CA -0.829 55.524 56.287 0.109 0.000 0.826 121 K CB 0.727 33.278 32.500 0.084 0.000 1.108 121 K HN 0.046 nan 8.250 nan 0.000 0.433 122 D N 3.651 124.159 120.400 0.180 0.000 2.662 122 D HA -0.139 4.497 4.640 -0.006 0.000 0.233 122 D C -0.020 176.452 176.300 0.287 0.000 1.129 122 D CA 0.781 54.916 54.000 0.224 0.000 0.851 122 D CB 0.342 41.244 40.800 0.170 0.000 1.152 122 D HN 0.560 nan 8.370 nan 0.000 0.507 123 Y N 3.421 123.850 120.300 0.214 0.000 2.453 123 Y HA 0.328 4.876 4.550 -0.004 0.000 0.273 123 Y C 0.393 176.386 175.900 0.156 0.000 1.130 123 Y CA 0.158 58.376 58.100 0.196 0.000 1.271 123 Y CB 0.593 39.191 38.460 0.231 0.000 1.253 123 Y HN 0.412 nan 8.280 nan 0.000 0.512 124 I N 0.750 121.494 120.570 0.290 0.000 2.722 124 I HA 0.674 4.840 4.170 -0.006 0.000 0.295 124 I C -1.717 174.701 176.117 0.502 0.000 1.161 124 I CA -0.948 60.488 61.300 0.226 0.000 1.032 124 I CB 2.031 40.029 38.000 -0.004 0.000 1.244 124 I HN 0.199 nan 8.210 nan 0.000 0.421 125 A N 6.240 129.376 122.820 0.526 0.000 2.486 125 A HA 0.666 4.982 4.320 -0.006 0.000 0.300 125 A C -1.813 176.138 177.584 0.611 0.000 1.048 125 A CA -0.535 51.844 52.037 0.569 0.000 0.696 125 A CB 1.615 20.838 19.000 0.373 0.000 1.278 125 A HN 0.655 nan 8.150 nan 0.000 0.405 126 L N 1.862 123.402 121.223 0.528 0.000 2.367 126 L HA 0.362 4.698 4.340 -0.006 0.000 0.275 126 L C 0.404 177.297 176.870 0.037 0.000 1.129 126 L CA 0.301 55.172 54.840 0.052 0.000 0.839 126 L CB 0.311 42.322 42.059 -0.080 0.000 1.133 126 L HN 0.684 nan 8.230 nan 0.000 0.453 127 K N 3.378 123.739 120.400 -0.066 0.000 2.138 127 K HA 0.042 4.358 4.320 -0.006 0.000 0.251 127 K C 0.728 177.293 176.600 -0.059 0.000 1.015 127 K CA -0.242 56.028 56.287 -0.028 0.000 0.917 127 K CB 0.753 33.234 32.500 -0.031 0.000 1.021 127 K HN 0.695 nan 8.250 nan 0.000 0.485 128 E N 1.237 121.412 120.200 -0.041 0.000 2.209 128 E HA -0.223 4.123 4.350 -0.006 0.000 0.196 128 E C 1.123 177.704 176.600 -0.033 0.000 0.993 128 E CA 1.578 57.944 56.400 -0.057 0.000 0.819 128 E CB 0.124 29.793 29.700 -0.051 0.000 0.745 128 E HN 0.571 nan 8.360 nan 0.000 0.477 129 D N 0.279 120.657 120.400 -0.038 0.000 2.310 129 D HA -0.207 4.429 4.640 -0.006 0.000 0.212 129 D C 1.133 177.400 176.300 -0.056 0.000 0.965 129 D CA 0.631 54.611 54.000 -0.034 0.000 0.879 129 D CB -0.287 40.492 40.800 -0.036 0.000 0.921 129 D HN 0.385 nan 8.370 nan 0.000 0.510 130 L N -1.752 119.414 121.223 -0.095 0.000 4.291 130 L HA -0.265 4.071 4.340 -0.006 0.000 0.413 130 L C 1.192 177.941 176.870 -0.202 0.000 1.162 130 L CA 0.670 55.427 54.840 -0.139 0.000 0.961 130 L CB -1.551 40.467 42.059 -0.068 0.000 2.095 130 L HN 0.144 nan 8.230 nan 0.000 0.838 131 R N -1.919 118.453 120.500 -0.214 0.000 2.517 131 R HA 0.319 4.655 4.340 -0.006 0.000 0.265 131 R C 0.412 176.541 176.300 -0.284 0.000 0.921 131 R CA 0.249 56.231 56.100 -0.197 0.000 1.054 131 R CB 1.064 31.310 30.300 -0.090 0.000 1.340 131 R HN 0.188 nan 8.270 nan 0.000 0.551 132 S N -0.241 115.248 115.700 -0.352 0.000 2.607 132 S HA 0.479 4.945 4.470 -0.006 0.000 0.303 132 S C -1.396 172.950 174.600 -0.424 0.000 1.086 132 S CA -0.640 57.393 58.200 -0.277 0.000 0.995 132 S CB 1.459 64.604 63.200 -0.091 0.000 1.084 132 S HN 0.136 nan 8.310 nan 0.000 0.507 133 W N 0.787 122.145 121.300 0.095 0.000 2.656 133 W HA 0.407 5.065 4.660 -0.003 0.000 0.327 133 W C -0.428 176.129 176.519 0.063 0.000 1.041 133 W CA -0.671 56.744 57.345 0.116 0.000 1.229 133 W CB 1.353 30.889 29.460 0.126 0.000 1.397 133 W HN 0.366 nan 8.180 nan 0.000 0.479 134 T N 3.075 117.824 114.554 0.324 0.000 2.727 134 T HA 0.544 4.890 4.350 -0.006 0.000 0.298 134 T C -0.032 174.749 174.700 0.134 0.000 0.942 134 T CA -0.350 61.862 62.100 0.186 0.000 0.997 134 T CB 0.445 69.410 68.868 0.161 0.000 0.917 134 T HN 0.463 nan 8.240 nan 0.000 0.487 135 A N 2.429 125.262 122.820 0.023 0.000 2.273 135 A HA 0.758 5.074 4.320 -0.006 0.000 0.315 135 A C 1.272 178.785 177.584 -0.118 0.000 1.256 135 A CA -0.673 51.286 52.037 -0.131 0.000 0.851 135 A CB 0.600 19.453 19.000 -0.245 0.000 1.172 135 A HN 0.882 nan 8.150 nan 0.000 0.508 136 A N 2.469 125.214 122.820 -0.125 0.000 1.873 136 A HA 0.175 4.492 4.320 -0.006 0.000 0.215 136 A C 0.925 178.478 177.584 -0.052 0.000 1.186 136 A CA 1.948 53.958 52.037 -0.045 0.000 0.616 136 A CB -0.350 18.659 19.000 0.015 0.000 0.823 136 A HN 0.866 nan 8.150 nan 0.000 0.442 137 D N -3.646 116.692 120.400 -0.103 0.000 2.758 137 D HA 0.382 5.018 4.640 -0.006 0.000 0.262 137 D C 0.704 176.905 176.300 -0.164 0.000 1.113 137 D CA -0.690 53.267 54.000 -0.071 0.000 1.114 137 D CB -0.079 40.747 40.800 0.042 0.000 1.363 137 D HN -0.097 nan 8.370 nan 0.000 0.617 138 M N -0.189 119.323 119.600 -0.148 0.000 2.319 138 M HA 0.103 4.580 4.480 -0.006 0.000 0.265 138 M C 1.905 177.998 176.300 -0.346 0.000 1.068 138 M CA 1.182 56.356 55.300 -0.210 0.000 1.118 138 M CB -1.378 31.130 32.600 -0.154 0.000 1.395 138 M HN 0.659 nan 8.290 nan 0.000 0.435 139 A N 0.200 122.786 122.820 -0.391 0.000 1.898 139 A HA 0.068 4.384 4.320 -0.006 0.000 0.216 139 A C 2.365 179.618 177.584 -0.551 0.000 1.181 139 A CA 1.823 53.505 52.037 -0.591 0.000 0.620 139 A CB -0.748 17.870 19.000 -0.637 0.000 0.819 139 A HN 0.454 nan 8.150 nan 0.000 0.442 140 A N -1.389 121.082 122.820 -0.581 0.000 2.066 140 A HA -0.078 4.238 4.320 -0.006 0.000 0.218 140 A C 2.026 179.215 177.584 -0.658 0.000 1.157 140 A CA 1.239 52.737 52.037 -0.899 0.000 0.670 140 A CB -0.321 17.992 19.000 -1.144 0.000 0.804 140 A HN 0.474 nan 8.150 nan 0.000 0.453 141 Q N -0.359 119.114 119.800 -0.545 0.000 2.167 141 Q HA -0.107 4.229 4.340 -0.006 0.000 0.202 141 Q C 2.040 177.608 176.000 -0.720 0.000 0.970 141 Q CA 1.931 57.375 55.803 -0.598 0.000 0.855 141 Q CB -0.742 27.737 28.738 -0.432 0.000 0.911 141 Q HN 0.673 nan 8.270 nan 0.000 0.438 142 T N 0.541 114.759 114.554 -0.559 0.000 2.777 142 T HA -0.090 4.256 4.350 -0.006 0.000 0.266 142 T C 1.885 176.333 174.700 -0.419 0.000 1.040 142 T CA 1.717 63.553 62.100 -0.440 0.000 1.141 142 T CB -0.264 68.226 68.868 -0.630 0.000 0.868 142 T HN 0.304 nan 8.240 nan 0.000 0.444 143 T N 1.666 115.906 114.554 -0.524 0.000 2.746 143 T HA -0.061 4.285 4.350 -0.006 0.000 0.267 143 T C 1.951 176.042 174.700 -1.017 0.000 1.039 143 T CA 1.107 62.766 62.100 -0.736 0.000 1.142 143 T CB -0.152 68.255 68.868 -0.769 0.000 0.866 143 T HN 0.381 nan 8.240 nan 0.000 0.444 144 K N 0.266 120.163 120.400 -0.838 0.000 2.063 144 K HA -0.169 4.147 4.320 -0.006 0.000 0.208 144 K C 2.060 178.438 176.600 -0.370 0.000 1.048 144 K CA 1.552 57.435 56.287 -0.674 0.000 0.928 144 K CB -0.178 32.009 32.500 -0.523 0.000 0.713 144 K HN 0.577 nan 8.250 nan 0.000 0.442 145 H N -0.335 118.577 119.070 -0.262 0.000 2.423 145 H HA -0.017 4.535 4.556 -0.007 0.000 0.297 145 H C 1.958 177.212 175.328 -0.124 0.000 1.075 145 H CA 1.066 57.021 56.048 -0.155 0.000 1.342 145 H CB 0.281 29.956 29.762 -0.145 0.000 1.395 145 H HN 0.152 nan 8.280 nan 0.000 0.530 146 K N 0.074 120.437 120.400 -0.061 0.000 2.057 146 K HA -0.168 4.148 4.320 -0.006 0.000 0.207 146 K C 1.581 178.255 176.600 0.123 0.000 1.049 146 K CA 1.227 57.508 56.287 -0.009 0.000 0.931 146 K CB 0.005 32.465 32.500 -0.068 0.000 0.714 146 K HN 0.343 nan 8.250 nan 0.000 0.440 147 W N 1.607 122.806 121.300 -0.169 0.000 2.453 147 W HA -0.007 4.646 4.660 -0.011 0.000 0.289 147 W C 1.713 178.183 176.519 -0.080 0.000 1.215 147 W CA 0.392 57.627 57.345 -0.183 0.000 1.297 147 W CB -0.631 28.566 29.460 -0.438 0.000 1.113 147 W HN 0.189 nan 8.180 nan 0.000 0.551 148 E N 0.034 120.327 120.200 0.155 0.000 2.106 148 E HA -0.120 4.226 4.350 -0.006 0.000 0.192 148 E C 2.288 178.799 176.600 -0.149 0.000 0.984 148 E CA 1.326 57.773 56.400 0.079 0.000 0.806 148 E CB -0.295 29.474 29.700 0.114 0.000 0.750 148 E HN 0.111 nan 8.360 nan 0.000 0.458 149 A N 1.153 123.922 122.820 -0.085 0.000 1.969 149 A HA 0.011 4.328 4.320 -0.006 0.000 0.218 149 A C 2.207 179.711 177.584 -0.133 0.000 1.169 149 A CA 1.424 53.384 52.037 -0.128 0.000 0.635 149 A CB -0.182 18.801 19.000 -0.028 0.000 0.810 149 A HN 0.251 nan 8.150 nan 0.000 0.445 150 A N -1.895 120.907 122.820 -0.030 0.000 2.275 150 A HA 0.262 4.579 4.320 -0.006 0.000 0.212 150 A C 0.519 178.197 177.584 0.158 0.000 1.201 150 A CA 0.280 52.363 52.037 0.078 0.000 0.843 150 A CB -0.554 18.488 19.000 0.070 0.000 0.873 150 A HN 0.615 nan 8.150 nan 0.000 0.492 151 H N -1.370 117.755 119.070 0.092 0.000 2.692 151 H HA -0.138 4.414 4.556 -0.007 0.000 0.316 151 H C 1.118 176.493 175.328 0.078 0.000 1.176 151 H CA 0.477 56.582 56.048 0.094 0.000 1.142 151 H CB -1.989 27.805 29.762 0.052 0.000 1.475 151 H HN 0.291 nan 8.280 nan 0.000 0.423 152 V N 0.121 120.132 119.914 0.161 0.000 2.343 152 V HA -0.282 3.834 4.120 -0.006 0.000 0.247 152 V C 2.680 178.850 176.094 0.127 0.000 1.051 152 V CA 2.138 64.464 62.300 0.044 0.000 1.036 152 V CB -0.645 31.049 31.823 -0.215 0.000 0.654 152 V HN 0.730 nan 8.190 nan 0.000 0.451 153 A N -0.353 122.658 122.820 0.319 0.000 1.892 153 A HA -0.329 3.987 4.320 -0.006 0.000 0.218 153 A C 2.276 179.861 177.584 0.002 0.000 1.188 153 A CA 2.306 54.399 52.037 0.092 0.000 0.631 153 A CB -0.615 18.345 19.000 -0.067 0.000 0.822 153 A HN 0.626 nan 8.150 nan 0.000 0.447 154 E N -0.520 119.712 120.200 0.053 0.000 2.110 154 E HA -0.247 4.099 4.350 -0.006 0.000 0.193 154 E C 2.212 178.812 176.600 0.000 0.000 0.988 154 E CA 1.428 57.842 56.400 0.024 0.000 0.804 154 E CB -0.132 29.605 29.700 0.062 0.000 0.745 154 E HN 0.783 nan 8.360 nan 0.000 0.458 155 Q N 0.014 119.819 119.800 0.007 0.000 2.172 155 Q HA -0.096 4.240 4.340 -0.006 0.000 0.200 155 Q C 2.380 178.364 176.000 -0.027 0.000 0.964 155 Q CA 0.723 56.516 55.803 -0.018 0.000 0.855 155 Q CB 0.036 28.752 28.738 -0.036 0.000 0.918 155 Q HN 0.364 nan 8.270 nan 0.000 0.444 156 L N 0.413 121.605 121.223 -0.050 0.000 2.056 156 L HA -0.163 4.173 4.340 -0.006 0.000 0.207 156 L C 2.666 179.542 176.870 0.011 0.000 1.078 156 L CA 0.941 55.752 54.840 -0.048 0.000 0.749 156 L CB -0.166 41.818 42.059 -0.125 0.000 0.901 156 L HN 0.164 nan 8.230 nan 0.000 0.433 157 R N -0.325 120.149 120.500 -0.043 0.000 2.117 157 R HA -0.225 4.111 4.340 -0.006 0.000 0.243 157 R C 2.198 178.436 176.300 -0.102 0.000 1.143 157 R CA 1.546 57.591 56.100 -0.091 0.000 0.968 157 R CB -0.236 30.003 30.300 -0.101 0.000 0.863 157 R HN 0.436 nan 8.270 nan 0.000 0.444 158 A N -0.304 122.490 122.820 -0.043 0.000 1.930 158 A HA -0.211 4.105 4.320 -0.006 0.000 0.217 158 A C 1.940 179.538 177.584 0.024 0.000 1.175 158 A CA 1.294 53.316 52.037 -0.025 0.000 0.627 158 A CB -0.726 18.275 19.000 0.001 0.000 0.815 158 A HN 0.596 nan 8.150 nan 0.000 0.443 159 Y N 0.491 120.763 120.300 -0.046 0.000 2.153 159 Y HA -0.077 4.471 4.550 -0.004 0.000 0.289 159 Y C 1.904 177.827 175.900 0.039 0.000 1.127 159 Y CA 1.786 59.889 58.100 0.005 0.000 1.131 159 Y CB -0.400 38.048 38.460 -0.020 0.000 0.995 159 Y HN 0.176 nan 8.280 nan 0.000 0.505 160 L N 0.032 121.190 121.223 -0.108 0.000 2.141 160 L HA -0.156 4.180 4.340 -0.006 0.000 0.209 160 L C 1.920 178.659 176.870 -0.217 0.000 1.094 160 L CA 1.686 56.455 54.840 -0.118 0.000 0.763 160 L CB -0.400 41.731 42.059 0.120 0.000 0.908 160 L HN 0.305 nan 8.230 nan 0.000 0.437 161 E N -0.899 119.048 120.200 -0.421 0.000 2.452 161 E HA 0.057 4.403 4.350 -0.006 0.000 0.197 161 E C 1.595 178.037 176.600 -0.263 0.000 1.022 161 E CA 0.390 56.418 56.400 -0.620 0.000 0.890 161 E CB 0.491 29.738 29.700 -0.754 0.000 0.918 161 E HN 0.492 nan 8.360 nan 0.000 0.496 162 G N 0.911 109.609 108.800 -0.170 0.000 2.463 162 G HA2 0.197 4.153 3.960 -0.006 0.000 0.211 162 G HA3 0.197 4.153 3.960 -0.006 0.000 0.211 162 G C 1.445 176.322 174.900 -0.039 0.000 1.881 162 G CA 0.403 45.455 45.100 -0.080 0.000 0.722 162 G HN 0.189 nan 8.290 nan 0.000 0.709 163 A N -0.097 122.734 122.820 0.018 0.000 1.908 163 A HA -0.130 4.186 4.320 -0.006 0.000 0.218 163 A C 2.541 180.197 177.584 0.120 0.000 1.181 163 A CA 2.234 54.377 52.037 0.178 0.000 0.627 163 A CB -1.283 17.945 19.000 0.379 0.000 0.818 163 A HN 0.608 nan 8.150 nan 0.000 0.445 164 c N -0.972 117.436 118.600 -0.319 0.000 2.436 164 c HA -0.072 4.494 4.570 -0.006 0.000 0.277 164 c C 2.725 176.820 174.090 0.010 0.000 1.241 164 c CA 1.424 57.598 56.329 -0.257 0.000 1.721 164 c CB -1.337 40.881 42.510 -0.487 0.000 2.043 164 c HN 0.433 nan 8.230 nan 0.000 0.472 165 V N 1.232 121.146 119.914 -0.001 0.000 2.358 165 V HA -0.153 3.963 4.120 -0.006 0.000 0.246 165 V C 2.619 178.691 176.094 -0.036 0.000 1.047 165 V CA 2.111 64.428 62.300 0.029 0.000 1.035 165 V CB -0.794 31.079 31.823 0.083 0.000 0.658 165 V HN 0.561 nan 8.190 nan 0.000 0.452 166 E N -0.810 119.361 120.200 -0.049 0.000 2.051 166 E HA -0.240 4.106 4.350 -0.006 0.000 0.192 166 E C 2.064 178.497 176.600 -0.277 0.000 0.991 166 E CA 1.697 58.004 56.400 -0.155 0.000 0.799 166 E CB -0.286 29.304 29.700 -0.183 0.000 0.748 166 E HN 0.764 nan 8.360 nan 0.000 0.449 167 W N 1.020 122.185 121.300 -0.225 0.000 2.388 167 W HA -0.122 4.535 4.660 -0.004 0.000 0.294 167 W C 2.292 178.367 176.519 -0.740 0.000 1.212 167 W CA 0.260 57.322 57.345 -0.472 0.000 1.271 167 W CB -0.479 28.815 29.460 -0.277 0.000 1.126 167 W HN 0.108 nan 8.180 nan 0.000 0.535 168 L N 1.247 122.371 121.223 -0.164 0.000 2.012 168 L HA -0.183 4.153 4.340 -0.006 0.000 0.210 168 L C 2.292 178.927 176.870 -0.391 0.000 1.073 168 L CA 1.947 56.677 54.840 -0.183 0.000 0.748 168 L CB -0.943 41.062 42.059 -0.090 0.000 0.891 168 L HN -0.051 nan 8.230 nan 0.000 0.431 169 R N -0.854 119.400 120.500 -0.411 0.000 2.096 169 R HA -0.164 4.172 4.340 -0.006 0.000 0.235 169 R C 2.461 178.524 176.300 -0.396 0.000 1.127 169 R CA 1.459 57.246 56.100 -0.520 0.000 0.968 169 R CB -0.496 29.665 30.300 -0.232 0.000 0.861 169 R HN 0.417 nan 8.270 nan 0.000 0.440 170 R N 0.254 120.532 120.500 -0.371 0.000 2.081 170 R HA -0.174 4.162 4.340 -0.006 0.000 0.235 170 R C 1.844 178.019 176.300 -0.208 0.000 1.131 170 R CA 1.613 57.522 56.100 -0.318 0.000 0.960 170 R CB -0.170 29.847 30.300 -0.472 0.000 0.856 170 R HN 0.205 nan 8.270 nan 0.000 0.436 171 Y N 0.879 121.049 120.300 -0.217 0.000 2.200 171 Y HA -0.133 4.413 4.550 -0.007 0.000 0.290 171 Y C 2.258 177.754 175.900 -0.674 0.000 1.137 171 Y CA 0.717 58.585 58.100 -0.385 0.000 1.163 171 Y CB -0.792 37.412 38.460 -0.427 0.000 0.988 171 Y HN 0.026 nan 8.280 nan 0.000 0.518 172 L N -0.258 120.670 121.223 -0.493 0.000 2.127 172 L HA -0.240 4.096 4.340 -0.006 0.000 0.211 172 L C 2.430 179.104 176.870 -0.327 0.000 1.089 172 L CA 1.817 56.304 54.840 -0.587 0.000 0.757 172 L CB -0.342 41.139 42.059 -0.963 0.000 0.899 172 L HN 0.174 nan 8.230 nan 0.000 0.434 173 E N 0.273 120.357 120.200 -0.193 0.000 2.060 173 E HA -0.133 4.213 4.350 -0.006 0.000 0.189 173 E C 1.901 178.466 176.600 -0.057 0.000 0.974 173 E CA 0.998 57.381 56.400 -0.028 0.000 0.808 173 E CB 0.026 29.745 29.700 0.033 0.000 0.768 173 E HN 0.294 nan 8.360 nan 0.000 0.453 174 N N -0.031 118.630 118.700 -0.065 0.000 2.223 174 N HA -0.059 4.677 4.740 -0.006 0.000 0.185 174 N C 0.990 176.497 175.510 -0.006 0.000 1.016 174 N CA 1.428 54.490 53.050 0.019 0.000 0.863 174 N CB -0.322 38.249 38.487 0.139 0.000 0.983 174 N HN 0.221 nan 8.380 nan 0.000 0.429 175 G N 0.234 108.862 108.800 -0.285 0.000 4.125 175 G HA2 0.065 4.021 3.960 -0.006 0.000 0.301 175 G HA3 0.065 4.021 3.960 -0.006 0.000 0.301 175 G C 1.023 175.733 174.900 -0.318 0.000 1.273 175 G CA -0.435 44.396 45.100 -0.448 0.000 1.095 175 G HN 0.130 nan 8.290 nan 0.000 0.582 176 K N 0.361 120.676 120.400 -0.141 0.000 2.063 176 K HA -0.154 4.162 4.320 -0.006 0.000 0.208 176 K C 1.996 178.582 176.600 -0.024 0.000 1.048 176 K CA 1.606 57.857 56.287 -0.060 0.000 0.928 176 K CB 0.142 32.642 32.500 0.000 0.000 0.713 176 K HN 0.281 nan 8.250 nan 0.000 0.442 177 E N -0.523 119.672 120.200 -0.008 0.000 2.153 177 E HA -0.109 4.237 4.350 -0.006 0.000 0.194 177 E C 1.738 178.341 176.600 0.004 0.000 0.988 177 E CA 1.638 58.047 56.400 0.014 0.000 0.811 177 E CB 0.040 29.757 29.700 0.027 0.000 0.746 177 E HN 0.313 nan 8.360 nan 0.000 0.466 178 T N -0.173 114.368 114.554 -0.020 0.000 2.925 178 T HA 0.126 4.472 4.350 -0.006 0.000 0.245 178 T C 1.733 176.399 174.700 -0.058 0.000 1.025 178 T CA 0.397 62.471 62.100 -0.042 0.000 1.149 178 T CB -0.015 68.886 68.868 0.055 0.000 0.866 178 T HN 0.021 nan 8.240 nan 0.000 0.437 179 L N 0.684 121.857 121.223 -0.084 0.000 2.270 179 L HA 0.150 4.486 4.340 -0.006 0.000 0.210 179 L C 2.211 179.173 176.870 0.154 0.000 1.104 179 L CA 0.969 55.811 54.840 0.003 0.000 0.804 179 L CB -0.317 41.575 42.059 -0.279 0.000 0.937 179 L HN 0.216 nan 8.230 nan 0.000 0.450 180 Q N 0.337 120.201 119.800 0.106 0.000 2.247 180 Q HA 0.091 4.427 4.340 -0.006 0.000 0.204 180 Q C 0.348 176.473 176.000 0.209 0.000 0.872 180 Q CA -0.258 55.663 55.803 0.196 0.000 0.951 180 Q CB 0.515 29.345 28.738 0.153 0.000 1.099 180 Q HN 0.451 nan 8.270 nan 0.000 0.501 181 R N -0.010 120.614 120.500 0.206 0.000 2.615 181 R HA 0.370 4.707 4.340 -0.006 0.000 0.270 181 R C -0.441 176.048 176.300 0.314 0.000 1.081 181 R CA 0.053 56.276 56.100 0.204 0.000 1.154 181 R CB 0.910 31.290 30.300 0.133 0.000 1.063 181 R HN -0.267 nan 8.270 nan 0.000 0.519 182 T N 1.090 115.803 114.554 0.264 0.000 2.965 182 T HA 0.197 4.544 4.350 -0.006 0.000 0.306 182 T C -1.603 173.273 174.700 0.294 0.000 0.991 182 T CA -0.833 61.450 62.100 0.305 0.000 1.001 182 T CB 0.825 69.822 68.868 0.214 0.000 0.984 182 T HN 0.626 nan 8.240 nan 0.000 0.446 183 D N 3.714 124.341 120.400 0.377 0.000 2.329 183 D HA 0.501 5.137 4.640 -0.006 0.000 0.232 183 D C 0.186 176.641 176.300 0.259 0.000 1.088 183 D CA -0.213 53.959 54.000 0.288 0.000 0.835 183 D CB 1.768 42.731 40.800 0.272 0.000 1.078 183 D HN 0.733 nan 8.370 nan 0.000 0.495 184 A N 4.229 127.154 122.820 0.175 0.000 2.425 184 A HA 0.390 4.706 4.320 -0.006 0.000 0.249 184 A C -2.108 175.498 177.584 0.036 0.000 1.084 184 A CA -0.955 51.136 52.037 0.090 0.000 0.781 184 A CB -0.036 19.024 19.000 0.100 0.000 1.019 184 A HN 0.319 nan 8.150 nan 0.000 0.490 185 P HA 0.168 nan 4.420 nan 0.000 0.271 185 P C -0.921 176.432 177.300 0.090 0.000 1.220 185 P CA -0.024 63.098 63.100 0.037 0.000 0.768 185 P CB 0.504 32.101 31.700 -0.173 0.000 0.848 186 K N 1.994 122.488 120.400 0.156 0.000 2.312 186 K HA 0.324 4.640 4.320 -0.006 0.000 0.287 186 K C 0.624 177.347 176.600 0.206 0.000 1.062 186 K CA -0.188 56.189 56.287 0.149 0.000 0.934 186 K CB 0.307 32.890 32.500 0.138 0.000 1.027 186 K HN 0.492 nan 8.250 nan 0.000 0.478 187 T N 0.576 115.237 114.554 0.178 0.000 2.856 187 T HA 0.466 4.812 4.350 -0.006 0.000 0.283 187 T C -0.515 174.352 174.700 0.278 0.000 1.008 187 T CA -0.938 61.284 62.100 0.204 0.000 0.997 187 T CB 1.345 70.270 68.868 0.096 0.000 0.992 187 T HN 0.775 nan 8.240 nan 0.000 0.454 188 H N 1.363 120.545 119.070 0.188 0.000 2.981 188 H HA 0.593 5.145 4.556 -0.007 0.000 0.327 188 H C -1.915 173.589 175.328 0.294 0.000 1.342 188 H CA -1.315 54.840 56.048 0.179 0.000 1.123 188 H CB 1.749 31.576 29.762 0.108 0.000 1.851 188 H HN 0.750 nan 8.280 nan 0.000 0.531 189 M N 2.078 121.859 119.600 0.303 0.000 2.465 189 M HA 0.387 4.863 4.480 -0.006 0.000 0.316 189 M C -0.841 175.737 176.300 0.463 0.000 1.121 189 M CA -0.513 55.001 55.300 0.357 0.000 0.934 189 M CB 2.127 35.007 32.600 0.466 0.000 1.692 189 M HN 0.917 nan 8.290 nan 0.000 0.444 190 T N -0.562 114.158 114.554 0.277 0.000 2.932 190 T HA 0.517 4.863 4.350 -0.006 0.000 0.289 190 T C -1.052 173.429 174.700 -0.366 0.000 1.039 190 T CA -0.687 61.452 62.100 0.066 0.000 1.024 190 T CB 1.659 70.570 68.868 0.072 0.000 1.090 190 T HN 0.771 nan 8.240 nan 0.000 0.496 191 H N 0.976 119.558 119.070 -0.813 0.000 2.689 191 H HA 0.367 4.919 4.556 -0.006 0.000 0.346 191 H C -1.395 173.426 175.328 -0.846 0.000 1.037 191 H CA -0.539 54.924 56.048 -0.975 0.000 1.234 191 H CB 1.340 30.208 29.762 -1.489 0.000 1.572 191 H HN 0.747 nan 8.280 nan 0.000 0.524 192 H N 2.593 121.211 119.070 -0.754 0.000 2.759 192 H HA 0.318 4.870 4.556 -0.006 0.000 0.354 192 H C -0.651 174.330 175.328 -0.578 0.000 1.074 192 H CA -0.526 55.226 56.048 -0.493 0.000 1.226 192 H CB 1.898 31.480 29.762 -0.301 0.000 1.648 192 H HN 0.702 nan 8.280 nan 0.000 0.529 193 A N 2.927 125.596 122.820 -0.252 0.000 2.347 193 A HA 0.323 4.639 4.320 -0.006 0.000 0.287 193 A C 1.407 178.899 177.584 -0.154 0.000 1.199 193 A CA -0.296 51.620 52.037 -0.201 0.000 0.851 193 A CB -0.106 18.845 19.000 -0.081 0.000 1.118 193 A HN 0.577 nan 8.150 nan 0.000 0.525 194 V N 1.311 121.111 119.914 -0.191 0.000 2.725 194 V HA 0.172 4.288 4.120 -0.006 0.000 0.247 194 V C 0.874 176.870 176.094 -0.162 0.000 1.058 194 V CA 1.472 63.671 62.300 -0.169 0.000 1.080 194 V CB -1.258 30.455 31.823 -0.183 0.000 0.713 194 V HN 1.074 nan 8.190 nan 0.000 0.465 195 S N 0.389 115.962 115.700 -0.212 0.000 2.819 195 S HA 0.321 4.787 4.470 -0.006 0.000 0.299 195 S C 0.382 174.886 174.600 -0.159 0.000 1.192 195 S CA 0.128 58.206 58.200 -0.203 0.000 0.847 195 S CB 1.269 64.260 63.200 -0.347 0.000 1.224 195 S HN 0.452 nan 8.310 nan 0.000 0.537 196 D N 0.105 120.482 120.400 -0.038 0.000 2.363 196 D HA -0.117 4.519 4.640 -0.006 0.000 0.220 196 D C 1.040 177.399 176.300 0.098 0.000 0.994 196 D CA 1.137 55.171 54.000 0.056 0.000 0.890 196 D CB -0.525 40.343 40.800 0.113 0.000 0.906 196 D HN 0.844 nan 8.370 nan 0.000 0.530 197 H N -1.609 117.451 119.070 -0.018 0.000 3.360 197 H HA 0.428 4.980 4.556 -0.006 0.000 0.262 197 H C -0.283 175.027 175.328 -0.031 0.000 1.149 197 H CA -0.390 55.648 56.048 -0.016 0.000 1.181 197 H CB 0.516 30.271 29.762 -0.012 0.000 1.564 197 H HN 0.044 nan 8.280 nan 0.000 0.565 198 E N 0.884 120.866 120.200 -0.364 0.000 2.312 198 E HA 0.763 5.109 4.350 -0.006 0.000 0.267 198 E C -1.196 175.253 176.600 -0.252 0.000 0.894 198 E CA -1.135 55.091 56.400 -0.291 0.000 0.773 198 E CB 2.894 32.374 29.700 -0.366 0.000 1.241 198 E HN 0.373 nan 8.360 nan 0.000 0.432 199 A N 1.242 123.904 122.820 -0.264 0.000 2.515 199 A HA 0.621 4.937 4.320 -0.006 0.000 0.298 199 A C -0.911 176.426 177.584 -0.412 0.000 1.059 199 A CA -0.678 51.145 52.037 -0.357 0.000 0.698 199 A CB 1.925 20.719 19.000 -0.343 0.000 1.289 199 A HN 0.430 nan 8.150 nan 0.000 0.404 200 T N 2.406 116.690 114.554 -0.451 0.000 2.749 200 T HA 0.529 4.875 4.350 -0.006 0.000 0.287 200 T C -0.389 174.035 174.700 -0.460 0.000 0.970 200 T CA 0.017 61.880 62.100 -0.394 0.000 0.980 200 T CB 0.123 68.838 68.868 -0.255 0.000 0.924 200 T HN 0.419 nan 8.240 nan 0.000 0.456 201 L N 3.849 124.796 121.223 -0.460 0.000 2.272 201 L HA 0.562 4.899 4.340 -0.006 0.000 0.289 201 L C 0.495 177.288 176.870 -0.129 0.000 1.032 201 L CA -0.683 53.952 54.840 -0.341 0.000 0.810 201 L CB 1.275 43.106 42.059 -0.379 0.000 1.205 201 L HN 0.362 nan 8.230 nan 0.000 0.422 202 R N 2.542 123.049 120.500 0.011 0.000 2.387 202 R HA 0.416 4.753 4.340 -0.006 0.000 0.314 202 R C -1.235 175.191 176.300 0.210 0.000 0.958 202 R CA -0.462 55.674 56.100 0.060 0.000 0.846 202 R CB 1.641 31.818 30.300 -0.206 0.000 1.147 202 R HN 0.681 nan 8.270 nan 0.000 0.447 203 c N 6.493 125.251 118.600 0.264 0.000 2.255 203 c HA 0.519 5.085 4.570 -0.006 0.000 0.326 203 c C -0.898 173.196 174.090 0.006 0.000 1.258 203 c CA -0.708 55.692 56.329 0.119 0.000 1.676 203 c CB -0.634 41.813 42.510 -0.104 0.000 2.314 203 c HN 0.867 nan 8.230 nan 0.000 0.509 204 W N 4.344 125.610 121.300 -0.057 0.000 2.496 204 W HA 0.610 5.266 4.660 -0.007 0.000 0.327 204 W C 0.021 176.570 176.519 0.050 0.000 1.086 204 W CA -0.352 56.987 57.345 -0.010 0.000 1.222 204 W CB 1.530 30.810 29.460 -0.301 0.000 1.304 204 W HN 0.907 nan 8.180 nan 0.000 0.547 205 A N 4.812 127.874 122.820 0.402 0.000 2.340 205 A HA 0.819 5.135 4.320 -0.006 0.000 0.297 205 A C -1.391 176.560 177.584 0.611 0.000 1.195 205 A CA -0.557 51.684 52.037 0.339 0.000 0.769 205 A CB 0.443 19.468 19.000 0.042 0.000 1.163 205 A HN 0.668 nan 8.150 nan 0.000 0.472 206 L N 1.240 122.778 121.223 0.524 0.000 2.341 206 L HA 0.639 4.975 4.340 -0.006 0.000 0.267 206 L C 1.043 178.116 176.870 0.338 0.000 1.009 206 L CA -0.805 54.295 54.840 0.434 0.000 0.819 206 L CB 1.961 44.215 42.059 0.325 0.000 1.323 206 L HN 0.882 nan 8.230 nan 0.000 0.425 207 S N 1.341 117.134 115.700 0.155 0.000 3.641 207 S HA -0.213 4.253 4.470 -0.006 0.000 0.346 207 S C -0.321 174.367 174.600 0.146 0.000 1.074 207 S CA 0.707 58.957 58.200 0.084 0.000 1.026 207 S CB -1.241 62.013 63.200 0.091 0.000 0.908 207 S HN 0.502 nan 8.310 nan 0.000 0.479 208 F N -0.118 119.907 119.950 0.124 0.000 2.458 208 F HA 0.817 5.340 4.527 -0.006 0.000 0.330 208 F C -0.594 175.420 175.800 0.357 0.000 1.082 208 F CA -1.381 56.666 58.000 0.080 0.000 0.995 208 F CB 0.680 39.524 39.000 -0.260 0.000 1.170 208 F HN 0.140 nan 8.300 nan 0.000 0.478 209 Y N 3.263 123.827 120.300 0.440 0.000 2.470 209 Y HA 0.566 5.112 4.550 -0.007 0.000 0.341 209 Y C -2.888 173.328 175.900 0.527 0.000 1.021 209 Y CA -2.462 55.923 58.100 0.475 0.000 1.025 209 Y CB 2.569 41.217 38.460 0.313 0.000 1.266 209 Y HN 0.473 nan 8.280 nan 0.000 0.448 210 P HA 0.274 nan 4.420 nan 0.000 0.289 210 P C -0.190 177.078 177.300 -0.053 0.000 1.299 210 P CA 0.165 62.838 63.100 -0.711 0.000 0.766 210 P CB 0.790 32.093 31.700 -0.663 0.000 1.226 211 A N -1.140 121.444 122.820 -0.394 0.000 2.067 211 A HA -0.117 4.199 4.320 -0.006 0.000 0.219 211 A C 1.055 178.647 177.584 0.013 0.000 1.158 211 A CA 1.086 52.853 52.037 -0.449 0.000 0.661 211 A CB -1.199 17.099 19.000 -1.170 0.000 0.801 211 A HN 0.568 nan 8.150 nan 0.000 0.452 212 E N -0.086 120.075 120.200 -0.066 0.000 2.351 212 E HA 0.433 4.779 4.350 -0.006 0.000 0.266 212 E C -0.633 175.957 176.600 -0.017 0.000 1.031 212 E CA 0.360 56.717 56.400 -0.071 0.000 0.911 212 E CB -0.004 29.608 29.700 -0.147 0.000 0.986 212 E HN 0.408 nan 8.360 nan 0.000 0.446 213 I N 3.097 123.646 120.570 -0.035 0.000 2.842 213 I HA 0.316 4.482 4.170 -0.006 0.000 0.297 213 I C -1.366 174.695 176.117 -0.094 0.000 1.380 213 I CA -0.343 60.904 61.300 -0.089 0.000 1.018 213 I CB 2.289 40.091 38.000 -0.331 0.000 1.311 213 I HN 0.424 nan 8.210 nan 0.000 0.439 214 T N 7.373 121.871 114.554 -0.093 0.000 2.833 214 T HA 0.526 4.872 4.350 -0.006 0.000 0.297 214 T C -0.616 174.035 174.700 -0.082 0.000 1.015 214 T CA -0.355 61.700 62.100 -0.075 0.000 0.963 214 T CB 0.673 69.506 68.868 -0.057 0.000 0.955 214 T HN 0.265 nan 8.240 nan 0.000 0.449 215 L N 4.439 125.612 121.223 -0.083 0.000 2.280 215 L HA 0.591 4.927 4.340 -0.006 0.000 0.287 215 L C 0.535 177.364 176.870 -0.068 0.000 1.023 215 L CA -0.734 54.046 54.840 -0.100 0.000 0.819 215 L CB 1.122 43.117 42.059 -0.106 0.000 1.212 215 L HN 0.692 nan 8.230 nan 0.000 0.420 216 T N -2.036 112.473 114.554 -0.075 0.000 2.893 216 T HA 0.546 4.893 4.350 -0.006 0.000 0.291 216 T C -1.046 173.647 174.700 -0.012 0.000 1.028 216 T CA -0.712 61.391 62.100 0.005 0.000 0.995 216 T CB 1.448 70.326 68.868 0.017 0.000 1.051 216 T HN 0.330 nan 8.240 nan 0.000 0.470 217 W N 1.136 122.516 121.300 0.133 0.000 2.496 217 W HA 0.560 5.216 4.660 -0.007 0.000 0.327 217 W C 0.259 176.881 176.519 0.173 0.000 1.086 217 W CA -0.580 56.875 57.345 0.184 0.000 1.222 217 W CB 1.700 31.262 29.460 0.170 0.000 1.304 217 W HN 0.613 nan 8.180 nan 0.000 0.547 218 Q N 2.568 122.674 119.800 0.510 0.000 2.365 218 Q HA 0.470 4.806 4.340 -0.006 0.000 0.269 218 Q C -0.711 175.407 176.000 0.197 0.000 1.061 218 Q CA -1.261 54.715 55.803 0.289 0.000 0.816 218 Q CB 2.923 31.794 28.738 0.222 0.000 1.325 218 Q HN 0.346 nan 8.270 nan 0.000 0.446 219 R N 2.214 122.708 120.500 -0.010 0.000 2.337 219 R HA 0.133 4.469 4.340 -0.006 0.000 0.319 219 R C -1.131 175.075 176.300 -0.156 0.000 0.954 219 R CA -0.133 55.788 56.100 -0.299 0.000 0.840 219 R CB 0.530 30.578 30.300 -0.420 0.000 1.164 219 R HN 0.676 nan 8.270 nan 0.000 0.472 220 D N 3.692 124.015 120.400 -0.128 0.000 2.705 220 D HA -0.164 4.472 4.640 -0.006 0.000 0.240 220 D C 0.641 176.935 176.300 -0.009 0.000 1.137 220 D CA 1.724 55.694 54.000 -0.050 0.000 0.677 220 D CB -1.096 39.669 40.800 -0.057 0.000 1.049 220 D HN 1.080 nan 8.370 nan 0.000 0.427 221 G N 0.167 108.984 108.800 0.028 0.000 2.203 221 G HA2 -0.350 3.607 3.960 -0.006 0.000 0.263 221 G HA3 -0.350 3.607 3.960 -0.006 0.000 0.263 221 G C 0.079 174.978 174.900 -0.001 0.000 1.012 221 G CA 0.822 45.943 45.100 0.035 0.000 0.749 221 G HN 0.612 nan 8.290 nan 0.000 0.512 222 E N 0.417 120.617 120.200 0.000 0.000 2.246 222 E HA 0.286 4.632 4.350 -0.006 0.000 0.266 222 E C -0.546 176.062 176.600 0.012 0.000 0.880 222 E CA -0.923 55.472 56.400 -0.008 0.000 0.762 222 E CB 0.860 30.552 29.700 -0.013 0.000 1.180 222 E HN 0.214 nan 8.360 nan 0.000 0.416 223 D N 3.046 123.448 120.400 0.004 0.000 2.583 223 D HA -0.102 4.534 4.640 -0.006 0.000 0.232 223 D C -0.334 176.006 176.300 0.066 0.000 1.128 223 D CA 1.097 55.116 54.000 0.031 0.000 0.859 223 D CB 0.928 41.732 40.800 0.007 0.000 1.169 223 D HN 0.268 nan 8.370 nan 0.000 0.481 224 Q N 1.214 121.090 119.800 0.126 0.000 2.337 224 Q HA 0.258 4.594 4.340 -0.006 0.000 0.264 224 Q C -0.364 175.729 176.000 0.154 0.000 1.007 224 Q CA -0.411 55.477 55.803 0.142 0.000 0.727 224 Q CB 1.376 30.231 28.738 0.194 0.000 1.256 224 Q HN 0.264 nan 8.270 nan 0.000 0.467 225 T N 2.073 116.686 114.554 0.099 0.000 2.969 225 T HA 0.011 4.357 4.350 -0.006 0.000 0.250 225 T C 1.043 175.777 174.700 0.057 0.000 1.021 225 T CA -0.068 62.082 62.100 0.083 0.000 1.003 225 T CB 0.302 69.204 68.868 0.057 0.000 1.040 225 T HN 0.457 nan 8.240 nan 0.000 0.492 226 Q N 1.562 121.393 119.800 0.051 0.000 2.325 226 Q HA -0.140 4.196 4.340 -0.006 0.000 0.211 226 Q C 1.003 177.016 176.000 0.023 0.000 0.988 226 Q CA 1.291 57.115 55.803 0.034 0.000 0.887 226 Q CB -0.110 28.648 28.738 0.034 0.000 0.915 226 Q HN 0.452 nan 8.270 nan 0.000 0.440 227 D N -0.621 119.791 120.400 0.020 0.000 2.651 227 D HA 0.047 4.683 4.640 -0.006 0.000 0.280 227 D C -0.797 175.483 176.300 -0.034 0.000 1.496 227 D CA 0.005 53.996 54.000 -0.014 0.000 0.792 227 D CB 0.500 41.281 40.800 -0.032 0.000 1.144 227 D HN -0.118 nan 8.370 nan 0.000 0.470 228 T N 0.832 115.391 114.554 0.009 0.000 2.806 228 T HA 0.259 4.605 4.350 -0.006 0.000 0.290 228 T C -0.062 174.666 174.700 0.045 0.000 0.966 228 T CA -0.348 61.774 62.100 0.037 0.000 1.060 228 T CB 2.138 71.086 68.868 0.133 0.000 0.927 228 T HN 0.007 nan 8.240 nan 0.000 0.485 229 E N 2.740 122.982 120.200 0.069 0.000 2.133 229 E HA 0.453 4.799 4.350 -0.006 0.000 0.274 229 E C -1.474 175.150 176.600 0.040 0.000 0.930 229 E CA -0.792 55.650 56.400 0.070 0.000 0.770 229 E CB 0.818 30.600 29.700 0.138 0.000 1.104 229 E HN 0.310 nan 8.360 nan 0.000 0.403 230 L N 6.451 127.621 121.223 -0.089 0.000 2.372 230 L HA 0.293 4.629 4.340 -0.006 0.000 0.273 230 L C -0.908 175.750 176.870 -0.355 0.000 0.989 230 L CA -0.831 53.890 54.840 -0.199 0.000 0.841 230 L CB 1.520 43.525 42.059 -0.089 0.000 1.225 230 L HN 0.368 nan 8.230 nan 0.000 0.414 231 V N 1.625 121.130 119.914 -0.681 0.000 2.732 231 V HA 0.454 4.571 4.120 -0.006 0.000 0.297 231 V C 0.404 176.273 176.094 -0.375 0.000 1.060 231 V CA -0.788 61.135 62.300 -0.628 0.000 1.038 231 V CB 1.126 32.337 31.823 -1.019 0.000 1.003 231 V HN 0.912 nan 8.190 nan 0.000 0.481 232 E N 2.235 122.290 120.200 -0.242 0.000 2.452 232 E HA 0.072 4.418 4.350 -0.006 0.000 0.261 232 E C -0.026 176.511 176.600 -0.106 0.000 0.987 232 E CA -0.252 56.062 56.400 -0.144 0.000 0.926 232 E CB 0.480 30.118 29.700 -0.103 0.000 0.934 232 E HN 0.886 nan 8.360 nan 0.000 0.452 233 T N 5.702 120.229 114.554 -0.045 0.000 2.831 233 T HA 0.022 4.369 4.350 -0.006 0.000 0.291 233 T C 0.043 174.796 174.700 0.088 0.000 0.981 233 T CA 0.229 62.361 62.100 0.053 0.000 1.174 233 T CB -0.070 68.838 68.868 0.067 0.000 0.929 233 T HN 0.440 nan 8.240 nan 0.000 0.532 234 R N 3.587 124.176 120.500 0.149 0.000 2.711 234 R HA 0.618 4.955 4.340 -0.006 0.000 0.284 234 R C -3.144 173.300 176.300 0.240 0.000 0.968 234 R CA -2.547 53.650 56.100 0.160 0.000 0.924 234 R CB 1.139 31.497 30.300 0.097 0.000 1.162 234 R HN 0.255 nan 8.270 nan 0.000 0.465 235 P HA 0.114 nan 4.420 nan 0.000 0.285 235 P C -0.090 177.140 177.300 -0.116 0.000 1.259 235 P CA -0.284 62.761 63.100 -0.091 0.000 0.794 235 P CB 1.738 33.397 31.700 -0.068 0.000 0.940 236 A N 3.263 125.954 122.820 -0.215 0.000 2.014 236 A HA 0.233 4.550 4.320 -0.006 0.000 0.218 236 A C 1.685 179.205 177.584 -0.108 0.000 1.163 236 A CA 1.682 53.649 52.037 -0.116 0.000 0.652 236 A CB -1.326 17.602 19.000 -0.120 0.000 0.808 236 A HN 0.700 nan 8.150 nan 0.000 0.449 237 G N -0.405 108.298 108.800 -0.162 0.000 2.218 237 G HA2 -0.238 3.719 3.960 -0.006 0.000 0.216 237 G HA3 -0.238 3.719 3.960 -0.006 0.000 0.216 237 G C 0.398 175.227 174.900 -0.119 0.000 0.994 237 G CA 0.786 45.816 45.100 -0.116 0.000 0.637 237 G HN 0.798 nan 8.290 nan 0.000 0.505 238 D N 0.154 120.469 120.400 -0.142 0.000 2.395 238 D HA 0.427 5.063 4.640 -0.006 0.000 0.213 238 D C 1.656 177.866 176.300 -0.150 0.000 1.110 238 D CA 0.593 54.521 54.000 -0.118 0.000 0.835 238 D CB -0.192 40.556 40.800 -0.088 0.000 0.965 238 D HN 1.585 nan 8.370 nan 0.000 0.505 239 G N 0.286 108.951 108.800 -0.224 0.000 2.195 239 G HA2 -0.225 3.731 3.960 -0.006 0.000 0.224 239 G HA3 -0.225 3.731 3.960 -0.006 0.000 0.224 239 G C 0.429 175.142 174.900 -0.311 0.000 0.990 239 G CA 0.281 45.231 45.100 -0.250 0.000 0.639 239 G HN 0.767 nan 8.290 nan 0.000 0.514 240 T N -1.281 113.066 114.554 -0.345 0.000 2.952 240 T HA 0.815 5.161 4.350 -0.006 0.000 0.286 240 T C -0.265 174.061 174.700 -0.624 0.000 1.024 240 T CA -0.856 61.073 62.100 -0.285 0.000 1.029 240 T CB 2.347 71.147 68.868 -0.113 0.000 1.094 240 T HN 0.337 nan 8.240 nan 0.000 0.515 241 F N -0.151 119.557 119.950 -0.403 0.000 2.594 241 F HA 0.647 5.170 4.527 -0.007 0.000 0.335 241 F C 0.491 175.807 175.800 -0.807 0.000 1.058 241 F CA -0.980 56.669 58.000 -0.585 0.000 0.981 241 F CB 2.293 40.927 39.000 -0.609 0.000 1.289 241 F HN 0.541 nan 8.300 nan 0.000 0.490 242 Q N 1.050 120.786 119.800 -0.106 0.000 2.389 242 Q HA 0.597 4.933 4.340 -0.006 0.000 0.277 242 Q C -1.442 174.778 176.000 0.366 0.000 1.082 242 Q CA -1.252 54.682 55.803 0.220 0.000 0.810 242 Q CB 3.698 32.603 28.738 0.279 0.000 1.374 242 Q HN 0.506 nan 8.270 nan 0.000 0.422 243 K N 1.659 122.329 120.400 0.450 0.000 2.578 243 K HA 0.461 4.777 4.320 -0.006 0.000 0.269 243 K C -2.019 174.620 176.600 0.065 0.000 0.941 243 K CA -0.597 55.788 56.287 0.163 0.000 0.847 243 K CB 1.835 34.450 32.500 0.192 0.000 1.397 243 K HN 0.741 nan 8.250 nan 0.000 0.422 244 W N 1.219 122.376 121.300 -0.239 0.000 3.033 244 W HA 0.817 5.473 4.660 -0.006 0.000 0.336 244 W C -1.855 174.521 176.519 -0.238 0.000 1.173 244 W CA -1.058 56.021 57.345 -0.443 0.000 1.185 244 W CB 1.345 30.097 29.460 -1.180 0.000 1.425 244 W HN 0.664 nan 8.180 nan 0.000 0.536 245 A N 1.594 124.600 122.820 0.310 0.000 2.371 245 A HA 0.904 5.220 4.320 -0.006 0.000 0.311 245 A C -1.310 176.678 177.584 0.673 0.000 1.068 245 A CA -0.602 51.687 52.037 0.420 0.000 0.744 245 A CB 1.394 20.570 19.000 0.293 0.000 1.239 245 A HN 1.272 nan 8.150 nan 0.000 0.435 246 A N 1.131 124.266 122.820 0.524 0.000 2.414 246 A HA 0.806 5.122 4.320 -0.006 0.000 0.306 246 A C -0.489 176.991 177.584 -0.175 0.000 1.054 246 A CA -0.261 51.883 52.037 0.178 0.000 0.724 246 A CB 1.416 20.465 19.000 0.081 0.000 1.267 246 A HN 2.131 nan 8.150 nan 0.000 0.418 247 V N -0.246 119.303 119.914 -0.609 0.000 2.680 247 V HA 0.782 4.898 4.120 -0.006 0.000 0.309 247 V C -0.421 175.354 176.094 -0.532 0.000 1.052 247 V CA -0.858 61.059 62.300 -0.638 0.000 0.908 247 V CB 1.407 32.643 31.823 -0.979 0.000 1.001 247 V HN 0.631 nan 8.190 nan 0.000 0.431 248 V N 5.074 124.766 119.914 -0.370 0.000 2.368 248 V HA 0.474 4.590 4.120 -0.006 0.000 0.266 248 V C 0.396 176.275 176.094 -0.358 0.000 1.045 248 V CA -0.022 62.083 62.300 -0.325 0.000 0.899 248 V CB 1.012 32.711 31.823 -0.206 0.000 1.006 248 V HN 0.992 nan 8.190 nan 0.000 0.470 249 V N 4.376 124.021 119.914 -0.447 0.000 2.850 249 V HA 0.757 4.873 4.120 -0.006 0.000 0.315 249 V C -2.670 173.297 176.094 -0.212 0.000 1.064 249 V CA -2.931 59.094 62.300 -0.457 0.000 0.979 249 V CB 1.774 33.097 31.823 -0.834 0.000 1.039 249 V HN 0.616 nan 8.190 nan 0.000 0.452 250 P HA 0.222 nan 4.420 nan 0.000 0.271 250 P C -0.148 177.152 177.300 -0.000 0.000 1.216 250 P CA 0.087 63.185 63.100 -0.003 0.000 0.776 250 P CB 0.520 32.260 31.700 0.066 0.000 0.881 251 S N 1.732 117.437 115.700 0.008 0.000 2.533 251 S HA 0.385 4.851 4.470 -0.006 0.000 0.282 251 S C 1.311 175.948 174.600 0.061 0.000 1.304 251 S CA 0.358 58.577 58.200 0.032 0.000 1.063 251 S CB -0.464 62.756 63.200 0.033 0.000 0.881 251 S HN 0.977 nan 8.310 nan 0.000 0.493 252 G N 2.626 111.471 108.800 0.074 0.000 2.195 252 G HA2 -0.238 3.718 3.960 -0.006 0.000 0.246 252 G HA3 -0.238 3.718 3.960 -0.006 0.000 0.246 252 G C 0.373 175.334 174.900 0.102 0.000 0.984 252 G CA 0.335 45.483 45.100 0.081 0.000 0.633 252 G HN 0.717 nan 8.290 nan 0.000 0.525 253 Q N -0.485 119.386 119.800 0.118 0.000 2.179 253 Q HA 0.299 4.635 4.340 -0.006 0.000 0.213 253 Q C 1.666 177.820 176.000 0.257 0.000 0.833 253 Q CA 0.106 56.017 55.803 0.180 0.000 0.990 253 Q CB 0.396 29.261 28.738 0.210 0.000 1.132 253 Q HN 0.511 nan 8.270 nan 0.000 0.493 254 E N 1.361 121.669 120.200 0.179 0.000 2.097 254 E HA -0.237 4.109 4.350 -0.006 0.000 0.196 254 E C 1.359 178.165 176.600 0.343 0.000 1.000 254 E CA 1.473 57.986 56.400 0.190 0.000 0.804 254 E CB 0.059 29.857 29.700 0.163 0.000 0.740 254 E HN 0.331 nan 8.360 nan 0.000 0.454 255 Q N -0.249 119.730 119.800 0.298 0.000 2.488 255 Q HA 0.019 4.355 4.340 -0.006 0.000 0.211 255 Q C 1.564 177.703 176.000 0.233 0.000 0.967 255 Q CA 0.341 56.301 55.803 0.262 0.000 0.926 255 Q CB 0.116 28.959 28.738 0.175 0.000 0.992 255 Q HN 0.181 nan 8.270 nan 0.000 0.506 256 R N -0.605 120.047 120.500 0.253 0.000 2.307 256 R HA 0.008 4.344 4.340 -0.006 0.000 0.199 256 R C -0.269 176.046 176.300 0.026 0.000 1.000 256 R CA 0.415 56.577 56.100 0.103 0.000 1.023 256 R CB 0.316 30.622 30.300 0.010 0.000 0.908 256 R HN 0.137 nan 8.270 nan 0.000 0.473 257 Y N 0.250 120.666 120.300 0.192 0.000 2.360 257 Y HA 0.246 4.792 4.550 -0.007 0.000 0.337 257 Y C 0.450 176.595 175.900 0.410 0.000 1.039 257 Y CA -0.876 57.407 58.100 0.304 0.000 1.109 257 Y CB 1.915 40.515 38.460 0.234 0.000 1.201 257 Y HN -0.141 nan 8.280 nan 0.000 0.458 258 T N -0.931 113.942 114.554 0.533 0.000 2.886 258 T HA 0.457 4.804 4.350 -0.006 0.000 0.292 258 T C -0.972 173.665 174.700 -0.104 0.000 1.012 258 T CA -0.819 61.396 62.100 0.193 0.000 0.982 258 T CB 1.095 69.982 68.868 0.032 0.000 1.018 258 T HN 0.771 nan 8.240 nan 0.000 0.451 259 c N 4.164 122.391 118.600 -0.622 0.000 2.341 259 c HA 0.569 5.135 4.570 -0.006 0.000 0.338 259 c C -0.338 173.361 174.090 -0.650 0.000 1.257 259 c CA -0.380 55.387 56.329 -0.938 0.000 1.883 259 c CB -0.709 41.041 42.510 -1.265 0.000 2.334 259 c HN 0.992 nan 8.230 nan 0.000 0.524 260 H N 4.693 123.575 119.070 -0.313 0.000 2.587 260 H HA 0.405 4.957 4.556 -0.007 0.000 0.325 260 H C -0.786 174.445 175.328 -0.161 0.000 1.012 260 H CA -0.332 55.612 56.048 -0.172 0.000 1.213 260 H CB 1.607 31.304 29.762 -0.108 0.000 1.431 260 H HN 0.490 nan 8.280 nan 0.000 0.492 261 V N 4.642 124.524 119.914 -0.054 0.000 2.350 261 V HA 0.168 4.284 4.120 -0.006 0.000 0.276 261 V C 0.032 176.107 176.094 -0.032 0.000 1.028 261 V CA -0.626 61.631 62.300 -0.072 0.000 0.860 261 V CB 1.426 33.193 31.823 -0.094 0.000 0.990 261 V HN 0.711 nan 8.190 nan 0.000 0.453 262 Q N 3.674 123.452 119.800 -0.037 0.000 2.333 262 Q HA 0.641 4.977 4.340 -0.006 0.000 0.265 262 Q C -1.122 174.882 176.000 0.006 0.000 0.989 262 Q CA -0.560 55.234 55.803 -0.016 0.000 0.842 262 Q CB 2.461 31.181 28.738 -0.030 0.000 1.262 262 Q HN 0.861 nan 8.270 nan 0.000 0.451 263 H N 0.154 119.170 119.070 -0.090 0.000 3.046 263 H HA 0.146 4.698 4.556 -0.007 0.000 0.361 263 H C 0.049 175.355 175.328 -0.037 0.000 1.235 263 H CA -0.357 55.638 56.048 -0.089 0.000 1.146 263 H CB 1.606 31.297 29.762 -0.118 0.000 1.859 263 H HN 0.603 nan 8.280 nan 0.000 0.548 264 E N 2.081 122.002 120.200 -0.465 0.000 2.051 264 E HA -0.101 4.245 4.350 -0.006 0.000 0.192 264 E C 1.467 178.074 176.600 0.012 0.000 0.991 264 E CA 1.186 57.460 56.400 -0.210 0.000 0.799 264 E CB -0.118 29.421 29.700 -0.268 0.000 0.748 264 E HN 0.766 nan 8.360 nan 0.000 0.449 265 G N 0.586 109.517 108.800 0.218 0.000 2.882 265 G HA2 0.009 3.965 3.960 -0.006 0.000 0.206 265 G HA3 0.009 3.965 3.960 -0.006 0.000 0.206 265 G C 0.184 175.199 174.900 0.192 0.000 1.155 265 G CA -0.122 45.132 45.100 0.256 0.000 0.800 265 G HN -0.043 nan 8.290 nan 0.000 0.524 266 L N 0.743 122.064 121.223 0.162 0.000 2.280 266 L HA 0.465 4.801 4.340 -0.006 0.000 0.287 266 L C -1.277 175.629 176.870 0.061 0.000 1.023 266 L CA -2.180 52.721 54.840 0.102 0.000 0.819 266 L CB 2.074 44.192 42.059 0.099 0.000 1.212 266 L HN -0.144 nan 8.230 nan 0.000 0.420 267 P HA -0.092 nan 4.420 nan 0.000 0.215 267 P C -0.659 176.656 177.300 0.025 0.000 1.153 267 P CA 1.348 64.468 63.100 0.033 0.000 0.853 267 P CB 0.256 31.975 31.700 0.031 0.000 0.788 268 K N -1.410 119.006 120.400 0.025 0.000 2.464 268 K HA 0.409 4.725 4.320 -0.006 0.000 0.253 268 K C -2.825 173.788 176.600 0.022 0.000 0.933 268 K CA -2.357 53.942 56.287 0.020 0.000 0.801 268 K CB 1.765 34.276 32.500 0.018 0.000 1.271 268 K HN -0.249 nan 8.250 nan 0.000 0.430 269 P HA 0.039 nan 4.420 nan 0.000 0.265 269 P C -0.880 176.433 177.300 0.022 0.000 1.193 269 P CA 0.035 63.151 63.100 0.025 0.000 0.765 269 P CB 0.422 32.143 31.700 0.035 0.000 0.823 270 L N 2.834 124.058 121.223 0.002 0.000 2.312 270 L HA 0.354 4.690 4.340 -0.006 0.000 0.281 270 L C 0.553 177.374 176.870 -0.082 0.000 1.070 270 L CA -0.103 54.721 54.840 -0.027 0.000 0.805 270 L CB 0.892 42.933 42.059 -0.031 0.000 1.174 270 L HN 0.295 nan 8.230 nan 0.000 0.434 271 T N 4.536 119.022 114.554 -0.114 0.000 2.779 271 T HA 0.608 4.954 4.350 -0.006 0.000 0.280 271 T C -0.279 174.303 174.700 -0.198 0.000 0.987 271 T CA -0.457 61.481 62.100 -0.271 0.000 0.966 271 T CB 0.982 69.730 68.868 -0.199 0.000 0.933 271 T HN 0.274 nan 8.240 nan 0.000 0.442 272 L N 3.205 124.277 121.223 -0.251 0.000 2.341 272 L HA 0.678 5.014 4.340 -0.006 0.000 0.278 272 L C 0.124 176.967 176.870 -0.045 0.000 1.005 272 L CA -0.941 53.830 54.840 -0.115 0.000 0.818 272 L CB 2.058 44.061 42.059 -0.092 0.000 1.259 272 L HN 0.383 nan 8.230 nan 0.000 0.418 273 R N 2.238 122.770 120.500 0.052 0.000 2.686 273 R HA 0.284 4.620 4.340 -0.006 0.000 0.286 273 R C -1.193 175.237 176.300 0.216 0.000 0.969 273 R CA -0.651 55.544 56.100 0.158 0.000 0.898 273 R CB 2.316 32.680 30.300 0.107 0.000 1.183 273 R HN 0.698 nan 8.270 nan 0.000 0.456 274 W N 6.005 127.384 121.300 0.130 0.000 2.308 274 W HA 0.052 4.708 4.660 -0.006 0.000 0.324 274 W C -0.640 175.905 176.519 0.044 0.000 1.387 274 W CA 0.457 57.858 57.345 0.094 0.000 1.250 274 W CB 0.592 30.116 29.460 0.107 0.000 1.257 274 W HN 0.743 nan 8.180 nan 0.000 0.554 275 E N 0.000 119.733 120.200 -0.778 0.000 2.725 275 E HA 0.000 4.346 4.350 -0.006 0.000 0.291 275 E CA 0.000 56.007 56.400 -0.655 0.000 0.976 275 E CB 0.000 29.500 29.700 -0.334 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440