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 2x4r_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 4.060 3.960 0.166 0.000 0.244 1 G C 0.000 174.818 174.900 -0.137 0.000 0.946 1 G CA 0.000 45.063 45.100 -0.062 0.000 0.502 2 S N 0.351 115.913 115.700 -0.230 0.000 2.646 2 S HA 0.792 5.362 4.470 0.166 0.000 0.276 2 S C -0.750 173.556 174.600 -0.490 0.000 1.222 2 S CA -0.518 57.556 58.200 -0.209 0.000 1.014 2 S CB 0.870 64.010 63.200 -0.100 0.000 0.991 2 S HN 0.529 nan 8.310 nan 0.000 0.533 3 H N -0.038 119.019 119.070 -0.021 0.000 2.941 3 H HA 0.707 5.362 4.556 0.166 0.000 0.344 3 H C -0.729 174.587 175.328 -0.020 0.000 1.235 3 H CA -0.730 55.292 56.048 -0.043 0.000 1.149 3 H CB 1.816 31.488 29.762 -0.150 0.000 1.885 3 H HN 0.716 nan 8.280 nan 0.000 0.558 4 S N 0.436 116.235 115.700 0.164 0.000 2.565 4 S HA 0.521 5.091 4.470 0.166 0.000 0.269 4 S C -0.996 173.727 174.600 0.206 0.000 1.153 4 S CA -0.979 57.322 58.200 0.169 0.000 0.835 4 S CB 2.567 65.888 63.200 0.201 0.000 1.122 4 S HN 0.584 nan 8.310 nan 0.000 0.462 5 M N 1.792 121.531 119.600 0.232 0.000 2.259 5 M HA 0.612 5.192 4.480 0.166 0.000 0.304 5 M C -1.478 175.005 176.300 0.305 0.000 1.019 5 M CA -0.336 55.142 55.300 0.297 0.000 0.922 5 M CB 1.594 34.404 32.600 0.350 0.000 1.600 5 M HN 0.912 nan 8.290 nan 0.000 0.433 6 R N 2.925 123.582 120.500 0.262 0.000 2.673 6 R HA 0.552 4.992 4.340 0.166 0.000 0.281 6 R C -2.052 174.198 176.300 -0.084 0.000 0.991 6 R CA -0.570 55.629 56.100 0.166 0.000 0.896 6 R CB 2.322 32.727 30.300 0.175 0.000 1.201 6 R HN 0.585 nan 8.270 nan 0.000 0.457 7 Y N 1.506 121.664 120.300 -0.237 0.000 2.376 7 Y HA 0.472 5.120 4.550 0.164 0.000 0.340 7 Y C -0.682 174.718 175.900 -0.835 0.000 0.965 7 Y CA -0.556 57.245 58.100 -0.498 0.000 1.078 7 Y CB 1.477 39.518 38.460 -0.697 0.000 1.193 7 Y HN 0.399 nan 8.280 nan 0.000 0.452 8 F N 3.645 123.255 119.950 -0.566 0.000 2.482 8 F HA 0.598 5.223 4.527 0.163 0.000 0.331 8 F C -1.074 174.278 175.800 -0.747 0.000 1.115 8 F CA -0.944 56.794 58.000 -0.436 0.000 0.955 8 F CB 1.149 40.061 39.000 -0.146 0.000 1.136 8 F HN 0.219 nan 8.300 nan 0.000 0.452 9 F N 0.731 120.718 119.950 0.061 0.000 2.518 9 F HA 0.561 5.185 4.527 0.162 0.000 0.323 9 F C -0.133 175.588 175.800 -0.133 0.000 1.129 9 F CA -0.873 57.033 58.000 -0.156 0.000 0.920 9 F CB 2.253 41.165 39.000 -0.147 0.000 1.160 9 F HN 0.213 nan 8.300 nan 0.000 0.440 10 T N 1.413 115.919 114.554 -0.080 0.000 2.812 10 T HA 0.456 4.905 4.350 0.166 0.000 0.282 10 T C -0.829 173.883 174.700 0.021 0.000 0.990 10 T CA -0.779 61.316 62.100 -0.008 0.000 0.960 10 T CB 1.550 70.406 68.868 -0.020 0.000 0.948 10 T HN 0.502 nan 8.240 nan 0.000 0.438 11 S N 3.116 118.904 115.700 0.147 0.000 2.774 11 S HA 0.620 5.190 4.470 0.166 0.000 0.297 11 S C -0.754 173.965 174.600 0.200 0.000 1.143 11 S CA -0.523 57.836 58.200 0.265 0.000 1.090 11 S CB 0.210 63.673 63.200 0.438 0.000 1.019 11 S HN 0.478 nan 8.310 nan 0.000 0.482 12 V N 4.519 124.530 119.914 0.162 0.000 2.555 12 V HA 0.651 4.871 4.120 0.166 0.000 0.302 12 V C 0.341 176.508 176.094 0.122 0.000 1.038 12 V CA -0.879 61.492 62.300 0.119 0.000 0.887 12 V CB 1.930 33.795 31.823 0.070 0.000 0.991 12 V HN 0.922 nan 8.190 nan 0.000 0.434 13 S N 4.468 120.236 115.700 0.115 0.000 2.585 13 S HA 0.631 5.201 4.470 0.166 0.000 0.277 13 S C -0.124 174.515 174.600 0.065 0.000 1.241 13 S CA -0.797 57.466 58.200 0.106 0.000 1.041 13 S CB 1.041 64.325 63.200 0.140 0.000 0.987 13 S HN 0.721 nan 8.310 nan 0.000 0.512 14 R N 1.296 121.831 120.500 0.058 0.000 2.674 14 R HA 0.312 4.752 4.340 0.166 0.000 0.270 14 R C -2.899 173.422 176.300 0.034 0.000 1.492 14 R CA -1.704 54.418 56.100 0.037 0.000 1.624 14 R CB 0.613 30.934 30.300 0.036 0.000 1.307 14 R HN 0.458 nan 8.270 nan 0.000 0.683 15 P HA -0.165 nan 4.420 nan 0.000 0.264 15 P C 0.978 178.293 177.300 0.025 0.000 1.156 15 P CA 1.574 64.695 63.100 0.035 0.000 0.756 15 P CB 0.484 32.204 31.700 0.034 0.000 0.764 16 G N 2.635 111.449 108.800 0.024 0.000 2.269 16 G HA2 -0.336 3.724 3.960 0.166 0.000 0.277 16 G HA3 -0.336 3.724 3.960 0.166 0.000 0.277 16 G C 0.836 175.746 174.900 0.017 0.000 1.008 16 G CA 0.687 45.798 45.100 0.019 0.000 0.774 16 G HN 0.598 nan 8.290 nan 0.000 0.511 17 R N -0.928 119.584 120.500 0.021 0.000 2.572 17 R HA 0.500 4.940 4.340 0.166 0.000 0.370 17 R C 1.582 177.897 176.300 0.025 0.000 1.005 17 R CA 1.196 57.308 56.100 0.020 0.000 1.146 17 R CB 0.271 30.582 30.300 0.020 0.000 1.390 17 R HN 1.479 nan 8.270 nan 0.000 0.553 18 G N 0.141 108.957 108.800 0.027 0.000 2.545 18 G HA2 -0.228 3.832 3.960 0.166 0.000 0.240 18 G HA3 -0.228 3.832 3.960 0.166 0.000 0.240 18 G C -0.812 174.111 174.900 0.038 0.000 1.172 18 G CA -0.418 44.700 45.100 0.030 0.000 0.949 18 G HN 0.174 nan 8.290 nan 0.000 0.574 19 E N 1.773 122.000 120.200 0.045 0.000 2.322 19 E HA 0.564 5.014 4.350 0.166 0.000 0.257 19 E C -2.137 174.508 176.600 0.075 0.000 1.155 19 E CA -1.208 55.227 56.400 0.058 0.000 0.936 19 E CB 0.928 30.663 29.700 0.059 0.000 1.130 19 E HN 0.301 nan 8.360 nan 0.000 0.465 20 P HA 0.277 nan 4.420 nan 0.000 0.281 20 P C -0.605 176.786 177.300 0.153 0.000 1.264 20 P CA -0.510 62.662 63.100 0.120 0.000 0.824 20 P CB 0.644 32.428 31.700 0.141 0.000 1.092 21 R N 1.153 121.738 120.500 0.142 0.000 2.351 21 R HA 0.254 4.694 4.340 0.166 0.000 0.318 21 R C -0.609 175.833 176.300 0.236 0.000 1.055 21 R CA 0.118 56.308 56.100 0.151 0.000 0.968 21 R CB -0.414 29.939 30.300 0.088 0.000 0.974 21 R HN 0.464 nan 8.270 nan 0.000 0.439 22 F N 5.120 125.146 119.950 0.127 0.000 2.467 22 F HA 0.484 5.109 4.527 0.163 0.000 0.336 22 F C -0.693 175.227 175.800 0.200 0.000 1.123 22 F CA -0.946 57.145 58.000 0.152 0.000 0.964 22 F CB 0.860 39.957 39.000 0.162 0.000 1.136 22 F HN 0.303 nan 8.300 nan 0.000 0.447 23 I N 5.833 126.062 120.570 -0.569 0.000 2.447 23 I HA 0.594 4.864 4.170 0.166 0.000 0.287 23 I C -0.876 174.897 176.117 -0.573 0.000 1.023 23 I CA -0.921 60.147 61.300 -0.386 0.000 1.083 23 I CB 1.836 39.731 38.000 -0.176 0.000 1.245 23 I HN 0.743 nan 8.210 nan 0.000 0.434 24 A N 6.605 129.231 122.820 -0.323 0.000 2.330 24 A HA 0.845 5.264 4.320 0.166 0.000 0.313 24 A C -0.982 176.493 177.584 -0.182 0.000 1.124 24 A CA -0.491 51.394 52.037 -0.254 0.000 0.774 24 A CB 1.446 20.483 19.000 0.061 0.000 1.198 24 A HN 0.424 nan 8.150 nan 0.000 0.465 25 V N 1.588 121.347 119.914 -0.258 0.000 2.656 25 V HA 0.778 4.998 4.120 0.166 0.000 0.307 25 V C 0.551 176.458 176.094 -0.313 0.000 1.051 25 V CA -0.217 61.924 62.300 -0.266 0.000 0.893 25 V CB 2.154 33.836 31.823 -0.236 0.000 0.999 25 V HN 1.194 nan 8.190 nan 0.000 0.426 26 G N 2.661 111.103 108.800 -0.597 0.000 2.470 26 G HA2 0.685 4.745 3.960 0.166 0.000 0.320 26 G HA3 0.685 4.745 3.960 0.166 0.000 0.320 26 G C -1.721 172.750 174.900 -0.716 0.000 1.245 26 G CA -0.322 44.224 45.100 -0.923 0.000 0.935 26 G HN 0.468 nan 8.290 nan 0.000 0.476 27 Y N 0.611 120.883 120.300 -0.048 0.000 2.485 27 Y HA 0.560 5.209 4.550 0.166 0.000 0.345 27 Y C 0.030 176.208 175.900 0.462 0.000 0.998 27 Y CA -0.888 57.394 58.100 0.305 0.000 1.059 27 Y CB 2.871 41.483 38.460 0.253 0.000 1.234 27 Y HN 0.344 nan 8.280 nan 0.000 0.461 28 V N 3.545 123.823 119.914 0.607 0.000 2.448 28 V HA 0.267 4.486 4.120 0.166 0.000 0.295 28 V C -0.250 176.066 176.094 0.369 0.000 1.025 28 V CA -0.812 61.702 62.300 0.356 0.000 0.859 28 V CB 1.033 32.925 31.823 0.114 0.000 0.988 28 V HN 0.964 nan 8.190 nan 0.000 0.431 29 D N 3.246 123.826 120.400 0.301 0.000 3.740 29 D HA -0.250 4.490 4.640 0.166 0.000 0.147 29 D C 0.593 177.065 176.300 0.286 0.000 0.885 29 D CA 1.902 56.058 54.000 0.260 0.000 1.051 29 D CB -0.311 40.665 40.800 0.293 0.000 0.480 29 D HN 0.723 nan 8.370 nan 0.000 0.469 30 D N 0.551 121.154 120.400 0.338 0.000 2.395 30 D HA 0.157 4.897 4.640 0.166 0.000 0.226 30 D C -0.326 176.390 176.300 0.693 0.000 1.146 30 D CA 0.407 54.645 54.000 0.396 0.000 0.830 30 D CB 0.136 41.062 40.800 0.210 0.000 0.958 30 D HN 0.051 nan 8.370 nan 0.000 0.501 31 T N 0.847 115.801 114.554 0.667 0.000 2.791 31 T HA 0.175 4.624 4.350 0.166 0.000 0.288 31 T C -0.057 174.963 174.700 0.534 0.000 0.999 31 T CA -0.578 61.866 62.100 0.573 0.000 0.952 31 T CB 2.431 71.591 68.868 0.487 0.000 0.938 31 T HN -0.037 nan 8.240 nan 0.000 0.444 32 Q N 2.744 122.691 119.800 0.245 0.000 2.314 32 Q HA 0.312 4.751 4.340 0.166 0.000 0.258 32 Q C -0.273 175.715 176.000 -0.020 0.000 0.954 32 Q CA -0.219 55.425 55.803 -0.265 0.000 0.890 32 Q CB 0.356 28.733 28.738 -0.602 0.000 1.210 32 Q HN 0.825 nan 8.270 nan 0.000 0.410 33 F N 1.868 121.668 119.950 -0.250 0.000 2.831 33 F HA 0.443 5.070 4.527 0.166 0.000 0.334 33 F C -0.839 174.820 175.800 -0.234 0.000 1.071 33 F CA -0.416 57.382 58.000 -0.337 0.000 1.172 33 F CB 0.607 39.264 39.000 -0.571 0.000 1.054 33 F HN 0.186 nan 8.300 nan 0.000 0.572 34 V N 1.284 120.739 119.914 -0.765 0.000 3.181 34 V HA 0.720 4.940 4.120 0.166 0.000 0.308 34 V C -1.170 174.735 176.094 -0.316 0.000 1.214 34 V CA -1.054 61.002 62.300 -0.408 0.000 1.053 34 V CB 2.640 34.250 31.823 -0.355 0.000 1.069 34 V HN 0.408 nan 8.190 nan 0.000 0.441 35 R N 1.043 121.466 120.500 -0.128 0.000 2.629 35 R HA 0.692 5.132 4.340 0.166 0.000 0.266 35 R C -2.216 174.113 176.300 0.049 0.000 1.051 35 R CA -0.594 55.452 56.100 -0.090 0.000 0.895 35 R CB 1.548 31.764 30.300 -0.141 0.000 1.246 35 R HN 0.556 nan 8.270 nan 0.000 0.459 36 F N 2.199 122.115 119.950 -0.057 0.000 2.518 36 F HA 0.464 5.090 4.527 0.166 0.000 0.323 36 F C -1.244 174.545 175.800 -0.019 0.000 1.129 36 F CA -0.587 57.419 58.000 0.009 0.000 0.920 36 F CB 2.000 41.072 39.000 0.119 0.000 1.160 36 F HN 0.689 nan 8.300 nan 0.000 0.440 37 D N 3.244 123.381 120.400 -0.438 0.000 2.481 37 D HA 0.150 4.889 4.640 0.166 0.000 0.246 37 D C 0.802 176.878 176.300 -0.373 0.000 1.109 37 D CA -0.062 53.795 54.000 -0.238 0.000 0.845 37 D CB 2.039 42.729 40.800 -0.184 0.000 1.160 37 D HN 0.591 nan 8.370 nan 0.000 0.534 38 S N 2.726 118.457 115.700 0.052 0.000 2.420 38 S HA -0.205 4.365 4.470 0.166 0.000 0.237 38 S C 0.954 175.562 174.600 0.014 0.000 1.023 38 S CA 1.041 59.356 58.200 0.192 0.000 0.991 38 S CB 0.060 63.493 63.200 0.388 0.000 0.792 38 S HN 0.402 nan 8.310 nan 0.000 0.488 39 D N 1.901 122.283 120.400 -0.029 0.000 2.348 39 D HA 0.433 5.172 4.640 0.166 0.000 0.211 39 D C 0.959 177.209 176.300 -0.083 0.000 0.998 39 D CA 0.662 54.641 54.000 -0.036 0.000 0.873 39 D CB -0.126 40.663 40.800 -0.018 0.000 0.925 39 D HN 0.618 nan 8.370 nan 0.000 0.524 40 A N 0.408 123.137 122.820 -0.151 0.000 2.386 40 A HA 0.469 4.888 4.320 0.166 0.000 0.246 40 A C 1.412 178.912 177.584 -0.141 0.000 1.089 40 A CA 0.438 52.378 52.037 -0.162 0.000 0.790 40 A CB 0.466 19.329 19.000 -0.229 0.000 1.042 40 A HN 0.149 nan 8.150 nan 0.000 0.497 41 A N 0.134 122.886 122.820 -0.113 0.000 2.132 41 A HA 0.145 4.564 4.320 0.166 0.000 0.213 41 A C 2.179 179.713 177.584 -0.083 0.000 1.154 41 A CA 1.421 53.410 52.037 -0.081 0.000 0.753 41 A CB -0.699 18.263 19.000 -0.063 0.000 0.826 41 A HN 1.501 nan 8.150 nan 0.000 0.469 42 S N -1.217 114.414 115.700 -0.115 0.000 2.436 42 S HA -0.121 4.448 4.470 0.166 0.000 0.228 42 S C 1.137 175.692 174.600 -0.074 0.000 1.014 42 S CA 1.057 59.197 58.200 -0.099 0.000 0.950 42 S CB -0.310 62.815 63.200 -0.126 0.000 0.784 42 S HN 0.673 nan 8.310 nan 0.000 0.504 43 Q N 0.055 119.782 119.800 -0.122 0.000 2.468 43 Q HA -0.234 4.206 4.340 0.166 0.000 0.256 43 Q C -0.355 175.730 176.000 0.140 0.000 0.984 43 Q CA 0.650 56.443 55.803 -0.018 0.000 1.110 43 Q CB -0.868 27.905 28.738 0.058 0.000 1.527 43 Q HN 0.710 nan 8.270 nan 0.000 0.535 44 R N -0.483 120.041 120.500 0.039 0.000 2.960 44 R HA 0.605 5.045 4.340 0.166 0.000 0.249 44 R C -0.602 175.838 176.300 0.233 0.000 1.192 44 R CA -1.012 55.191 56.100 0.171 0.000 1.035 44 R CB 0.734 31.065 30.300 0.053 0.000 1.234 44 R HN 0.163 nan 8.270 nan 0.000 0.493 45 M N 1.810 121.596 119.600 0.309 0.000 2.108 45 M HA 0.165 4.745 4.480 0.166 0.000 0.354 45 M C -0.699 175.687 176.300 0.145 0.000 1.229 45 M CA 0.470 55.965 55.300 0.325 0.000 1.081 45 M CB 0.754 33.577 32.600 0.371 0.000 1.606 45 M HN 0.256 nan 8.290 nan 0.000 0.467 46 E N 6.222 126.421 120.200 -0.002 0.000 2.227 46 E HA 0.574 5.024 4.350 0.166 0.000 0.268 46 E C -2.628 173.887 176.600 -0.142 0.000 0.990 46 E CA -1.691 54.571 56.400 -0.229 0.000 0.856 46 E CB 1.350 30.924 29.700 -0.211 0.000 1.159 46 E HN 0.428 nan 8.360 nan 0.000 0.401 47 P HA 0.345 nan 4.420 nan 0.000 0.297 47 P C 0.008 177.249 177.300 -0.098 0.000 1.319 47 P CA -0.454 62.640 63.100 -0.010 0.000 0.810 47 P CB 1.241 32.928 31.700 -0.021 0.000 0.947 48 R N 1.526 121.959 120.500 -0.113 0.000 2.282 48 R HA 0.388 4.827 4.340 0.166 0.000 0.195 48 R C 0.730 176.944 176.300 -0.143 0.000 0.909 48 R CA -0.068 55.948 56.100 -0.139 0.000 1.039 48 R CB -0.019 30.177 30.300 -0.172 0.000 1.015 48 R HN 0.506 nan 8.270 nan 0.000 0.513 49 A N 1.009 123.695 122.820 -0.223 0.000 2.380 49 A HA 0.617 5.036 4.320 0.166 0.000 0.315 49 A C -2.052 175.302 177.584 -0.384 0.000 1.101 49 A CA -1.540 50.294 52.037 -0.339 0.000 0.771 49 A CB 1.675 20.305 19.000 -0.617 0.000 1.287 49 A HN -0.161 nan 8.150 nan 0.000 0.436 50 P HA -0.129 nan 4.420 nan 0.000 0.215 50 P C 1.294 178.549 177.300 -0.075 0.000 1.157 50 P CA 1.543 64.590 63.100 -0.089 0.000 0.863 50 P CB -0.101 31.622 31.700 0.039 0.000 0.787 51 W N -0.946 120.385 121.300 0.052 0.000 2.848 51 W HA 0.117 4.876 4.660 0.165 0.000 0.241 51 W C 0.954 177.501 176.519 0.046 0.000 1.289 51 W CA 0.013 57.381 57.345 0.039 0.000 1.396 51 W CB -1.150 28.316 29.460 0.010 0.000 1.138 51 W HN -0.037 nan 8.180 nan 0.000 0.677 52 I N 0.815 121.184 120.570 -0.336 0.000 4.057 52 I HA 0.070 4.339 4.170 0.166 0.000 0.334 52 I C 1.988 178.183 176.117 0.130 0.000 1.308 52 I CA 0.516 61.693 61.300 -0.205 0.000 1.125 52 I CB -0.026 37.692 38.000 -0.470 0.000 1.034 52 I HN -0.203 nan 8.210 nan 0.000 0.401 53 E N 0.030 120.310 120.200 0.133 0.000 2.274 53 E HA -0.067 4.382 4.350 0.166 0.000 0.194 53 E C 0.723 177.493 176.600 0.284 0.000 0.996 53 E CA 0.528 57.076 56.400 0.245 0.000 0.840 53 E CB 0.157 29.909 29.700 0.088 0.000 0.772 53 E HN 0.385 nan 8.360 nan 0.000 0.491 54 Q N 0.304 120.223 119.800 0.198 0.000 2.268 54 Q HA 0.051 4.491 4.340 0.166 0.000 0.289 54 Q C 0.490 176.580 176.000 0.149 0.000 0.893 54 Q CA 0.164 56.071 55.803 0.174 0.000 1.057 54 Q CB 1.142 29.954 28.738 0.124 0.000 1.173 54 Q HN 0.161 nan 8.270 nan 0.000 0.449 55 E N 0.744 121.030 120.200 0.144 0.000 2.060 55 E HA 0.138 4.588 4.350 0.166 0.000 0.189 55 E C 0.350 176.979 176.600 0.049 0.000 0.974 55 E CA 1.067 57.437 56.400 -0.051 0.000 0.808 55 E CB 0.312 29.684 29.700 -0.546 0.000 0.768 55 E HN 0.419 nan 8.360 nan 0.000 0.453 56 G N -1.085 107.831 108.800 0.194 0.000 2.348 56 G HA2 -0.055 4.005 3.960 0.166 0.000 0.606 56 G HA3 -0.055 4.005 3.960 0.166 0.000 0.606 56 G C -2.402 172.717 174.900 0.365 0.000 1.466 56 G CA -0.429 44.825 45.100 0.258 0.000 0.950 56 G HN -0.073 nan 8.290 nan 0.000 0.657 57 P HA -0.037 nan 4.420 nan 0.000 0.217 57 P C 1.469 178.923 177.300 0.256 0.000 1.150 57 P CA 1.392 64.680 63.100 0.315 0.000 0.832 57 P CB 0.313 32.133 31.700 0.201 0.000 0.787 58 E N -1.288 119.033 120.200 0.203 0.000 2.051 58 E HA -0.228 4.222 4.350 0.166 0.000 0.192 58 E C 1.998 178.688 176.600 0.149 0.000 0.991 58 E CA 1.105 57.601 56.400 0.159 0.000 0.799 58 E CB -0.505 29.285 29.700 0.150 0.000 0.748 58 E HN 0.224 nan 8.360 nan 0.000 0.449 59 Y N -0.447 119.864 120.300 0.019 0.000 2.145 59 Y HA -0.243 4.407 4.550 0.166 0.000 0.286 59 Y C 1.866 177.683 175.900 -0.139 0.000 1.145 59 Y CA 2.028 60.057 58.100 -0.119 0.000 1.148 59 Y CB -0.648 37.673 38.460 -0.231 0.000 0.981 59 Y HN 0.102 nan 8.280 nan 0.000 0.507 60 W N 0.809 122.205 121.300 0.160 0.000 2.381 60 W HA -0.160 4.599 4.660 0.165 0.000 0.301 60 W C 2.080 178.584 176.519 -0.025 0.000 1.205 60 W CA 0.959 58.333 57.345 0.048 0.000 1.285 60 W CB -0.239 29.303 29.460 0.138 0.000 1.133 60 W HN 0.084 nan 8.180 nan 0.000 0.521 61 D N -0.615 119.920 120.400 0.225 0.000 2.117 61 D HA -0.113 4.626 4.640 0.166 0.000 0.198 61 D C 2.380 178.701 176.300 0.036 0.000 0.982 61 D CA 1.755 55.830 54.000 0.124 0.000 0.828 61 D CB -1.155 39.710 40.800 0.109 0.000 0.967 61 D HN 0.184 nan 8.370 nan 0.000 0.464 62 G N 1.104 109.888 108.800 -0.027 0.000 2.421 62 G HA2 -0.243 3.816 3.960 0.166 0.000 0.216 62 G HA3 -0.243 3.816 3.960 0.166 0.000 0.216 62 G C 1.476 176.283 174.900 -0.155 0.000 1.171 62 G CA 0.543 45.586 45.100 -0.095 0.000 0.775 62 G HN 0.162 nan 8.290 nan 0.000 0.543 63 E N 0.438 120.479 120.200 -0.265 0.000 2.106 63 E HA -0.082 4.367 4.350 0.166 0.000 0.192 63 E C 2.710 179.269 176.600 -0.068 0.000 0.984 63 E CA 1.249 57.499 56.400 -0.251 0.000 0.806 63 E CB -0.731 28.719 29.700 -0.417 0.000 0.750 63 E HN 0.327 nan 8.360 nan 0.000 0.458 64 T N 1.171 115.743 114.554 0.029 0.000 2.788 64 T HA -0.155 4.294 4.350 0.166 0.000 0.268 64 T C 1.941 176.649 174.700 0.014 0.000 1.044 64 T CA 1.456 63.612 62.100 0.093 0.000 1.139 64 T CB -0.065 68.889 68.868 0.144 0.000 0.867 64 T HN 0.151 nan 8.240 nan 0.000 0.454 65 R N 0.822 121.314 120.500 -0.013 0.000 2.119 65 R HA 0.043 4.483 4.340 0.166 0.000 0.222 65 R C 2.178 178.441 176.300 -0.062 0.000 1.088 65 R CA 1.070 57.149 56.100 -0.034 0.000 0.984 65 R CB 0.063 30.347 30.300 -0.026 0.000 0.884 65 R HN 0.278 nan 8.270 nan 0.000 0.447 66 K N -0.160 120.198 120.400 -0.070 0.000 2.044 66 K HA -0.047 4.373 4.320 0.166 0.000 0.204 66 K C 1.910 178.512 176.600 0.004 0.000 1.049 66 K CA 1.152 57.416 56.287 -0.038 0.000 0.945 66 K CB -0.214 32.247 32.500 -0.065 0.000 0.724 66 K HN 0.009 nan 8.250 nan 0.000 0.440 67 V N 2.080 121.922 119.914 -0.120 0.000 2.720 67 V HA -0.241 3.979 4.120 0.166 0.000 0.256 67 V C 1.812 177.669 176.094 -0.395 0.000 1.082 67 V CA 1.730 63.898 62.300 -0.220 0.000 1.101 67 V CB -0.265 31.435 31.823 -0.205 0.000 0.693 67 V HN 0.257 nan 8.190 nan 0.000 0.479 68 K N -0.264 119.943 120.400 -0.322 0.000 2.062 68 K HA 0.006 4.426 4.320 0.166 0.000 0.205 68 K C 2.233 178.676 176.600 -0.262 0.000 1.051 68 K CA 1.269 57.363 56.287 -0.321 0.000 0.941 68 K CB -0.337 32.072 32.500 -0.152 0.000 0.719 68 K HN 0.529 nan 8.250 nan 0.000 0.440 69 A N 0.701 123.421 122.820 -0.167 0.000 1.969 69 A HA -0.171 4.249 4.320 0.166 0.000 0.218 69 A C 1.613 179.069 177.584 -0.214 0.000 1.169 69 A CA 1.400 53.338 52.037 -0.165 0.000 0.635 69 A CB -0.631 18.287 19.000 -0.137 0.000 0.810 69 A HN 0.276 nan 8.150 nan 0.000 0.445 70 H N -0.934 117.942 119.070 -0.323 0.000 2.321 70 H HA -0.080 4.575 4.556 0.165 0.000 0.300 70 H C 2.655 177.634 175.328 -0.581 0.000 1.087 70 H CA 1.758 57.597 56.048 -0.349 0.000 1.319 70 H CB -0.204 29.368 29.762 -0.317 0.000 1.379 70 H HN 0.474 nan 8.280 nan 0.000 0.501 71 S N -0.261 114.892 115.700 -0.912 0.000 2.365 71 S HA -0.239 4.330 4.470 0.166 0.000 0.225 71 S C 2.032 176.360 174.600 -0.452 0.000 1.039 71 S CA 1.455 58.944 58.200 -1.184 0.000 1.033 71 S CB -0.084 62.565 63.200 -0.917 0.000 0.887 71 S HN 0.411 nan 8.310 nan 0.000 0.447 72 Q N 0.420 120.043 119.800 -0.295 0.000 2.045 72 Q HA -0.119 4.321 4.340 0.166 0.000 0.206 72 Q C 2.382 178.311 176.000 -0.118 0.000 0.991 72 Q CA 2.098 57.803 55.803 -0.163 0.000 0.851 72 Q CB -1.738 26.915 28.738 -0.141 0.000 0.911 72 Q HN 0.534 nan 8.270 nan 0.000 0.418 73 T N 1.209 115.688 114.554 -0.125 0.000 2.759 73 T HA -0.142 4.307 4.350 0.166 0.000 0.269 73 T C 1.671 176.337 174.700 -0.057 0.000 1.042 73 T CA 1.357 63.399 62.100 -0.096 0.000 1.140 73 T CB -0.243 68.545 68.868 -0.132 0.000 0.864 73 T HN 0.395 nan 8.240 nan 0.000 0.455 74 H N 0.051 119.074 119.070 -0.077 0.000 2.470 74 H HA 0.152 4.807 4.556 0.166 0.000 0.289 74 H C 2.626 177.968 175.328 0.023 0.000 1.033 74 H CA 0.797 56.867 56.048 0.036 0.000 1.331 74 H CB 0.161 29.998 29.762 0.125 0.000 1.414 74 H HN 0.224 nan 8.280 nan 0.000 0.545 75 R N 0.815 121.355 120.500 0.066 0.000 2.075 75 R HA -0.085 4.355 4.340 0.166 0.000 0.232 75 R C 2.136 178.439 176.300 0.005 0.000 1.126 75 R CA 0.953 57.074 56.100 0.035 0.000 0.963 75 R CB -0.033 30.262 30.300 -0.008 0.000 0.858 75 R HN 0.005 nan 8.270 nan 0.000 0.435 76 V N 1.241 121.137 119.914 -0.029 0.000 2.427 76 V HA -0.191 4.029 4.120 0.166 0.000 0.248 76 V C 1.476 177.519 176.094 -0.085 0.000 1.051 76 V CA 1.874 64.140 62.300 -0.057 0.000 1.048 76 V CB -0.393 31.388 31.823 -0.070 0.000 0.666 76 V HN 0.339 nan 8.190 nan 0.000 0.456 77 D N 0.120 120.470 120.400 -0.082 0.000 2.178 77 D HA -0.085 4.655 4.640 0.166 0.000 0.202 77 D C 2.132 178.348 176.300 -0.139 0.000 0.974 77 D CA 0.964 54.885 54.000 -0.132 0.000 0.841 77 D CB -0.180 40.560 40.800 -0.099 0.000 0.953 77 D HN 0.324 nan 8.370 nan 0.000 0.478 78 L N 0.432 121.634 121.223 -0.036 0.000 2.083 78 L HA -0.095 4.345 4.340 0.166 0.000 0.209 78 L C 2.454 179.289 176.870 -0.058 0.000 1.083 78 L CA 1.362 56.202 54.840 0.001 0.000 0.752 78 L CB -0.499 41.616 42.059 0.092 0.000 0.899 78 L HN 0.098 nan 8.230 nan 0.000 0.433 79 G N -1.114 107.641 108.800 -0.075 0.000 2.394 79 G HA2 -0.202 3.858 3.960 0.166 0.000 0.214 79 G HA3 -0.202 3.858 3.960 0.166 0.000 0.214 79 G C 1.553 176.348 174.900 -0.176 0.000 1.176 79 G CA 1.064 46.110 45.100 -0.089 0.000 0.786 79 G HN 0.258 nan 8.290 nan 0.000 0.533 80 T N 1.473 115.867 114.554 -0.267 0.000 2.759 80 T HA -0.037 4.413 4.350 0.166 0.000 0.269 80 T C 2.377 176.690 174.700 -0.645 0.000 1.042 80 T CA 0.816 62.621 62.100 -0.491 0.000 1.140 80 T CB -0.170 68.358 68.868 -0.567 0.000 0.864 80 T HN 0.110 nan 8.240 nan 0.000 0.455 81 L N 0.276 121.191 121.223 -0.512 0.000 2.156 81 L HA 0.055 4.495 4.340 0.166 0.000 0.208 81 L C 2.860 179.592 176.870 -0.230 0.000 1.095 81 L CA 0.913 55.433 54.840 -0.533 0.000 0.770 81 L CB -0.388 41.067 42.059 -1.005 0.000 0.914 81 L HN 0.132 nan 8.230 nan 0.000 0.439 82 R N 0.226 120.615 120.500 -0.184 0.000 2.148 82 R HA -0.102 4.338 4.340 0.166 0.000 0.223 82 R C 2.093 178.397 176.300 0.007 0.000 1.088 82 R CA 1.185 57.246 56.100 -0.065 0.000 0.985 82 R CB -0.164 30.110 30.300 -0.044 0.000 0.880 82 R HN 0.365 nan 8.270 nan 0.000 0.451 83 G N -0.191 108.580 108.800 -0.049 0.000 2.404 83 G HA2 -0.231 3.829 3.960 0.166 0.000 0.214 83 G HA3 -0.231 3.829 3.960 0.166 0.000 0.214 83 G C 0.969 175.947 174.900 0.130 0.000 1.189 83 G CA 0.183 45.289 45.100 0.011 0.000 0.789 83 G HN 0.239 nan 8.290 nan 0.000 0.533 84 Y N 0.136 120.383 120.300 -0.087 0.000 2.207 84 Y HA -0.067 4.577 4.550 0.155 0.000 0.287 84 Y C 2.422 178.176 175.900 -0.243 0.000 1.156 84 Y CA 0.312 58.295 58.100 -0.195 0.000 1.182 84 Y CB -0.779 37.501 38.460 -0.300 0.000 0.979 84 Y HN 0.330 nan 8.280 nan 0.000 0.521 85 Y N -1.220 119.144 120.300 0.107 0.000 2.476 85 Y HA 0.079 4.687 4.550 0.096 0.000 0.283 85 Y C 0.829 176.766 175.900 0.062 0.000 1.109 85 Y CA 0.401 58.554 58.100 0.089 0.000 1.246 85 Y CB -0.149 38.383 38.460 0.120 0.000 1.068 85 Y HN 0.022 nan 8.280 nan 0.000 0.552 86 N N 1.193 120.002 118.700 0.182 0.000 2.825 86 N HA -0.162 4.677 4.740 0.166 0.000 0.253 86 N C -1.184 174.396 175.510 0.116 0.000 1.097 86 N CA 0.028 53.147 53.050 0.115 0.000 0.673 86 N CB -0.493 38.047 38.487 0.089 0.000 0.923 86 N HN 0.196 nan 8.380 nan 0.000 0.561 87 Q N -0.149 119.713 119.800 0.103 0.000 2.297 87 Q HA 0.487 4.927 4.340 0.166 0.000 0.269 87 Q C 0.141 176.209 176.000 0.114 0.000 1.051 87 Q CA -0.583 55.286 55.803 0.110 0.000 0.869 87 Q CB 1.612 30.389 28.738 0.064 0.000 1.346 87 Q HN 0.515 nan 8.270 nan 0.000 0.457 88 S N -0.485 115.297 115.700 0.137 0.000 2.568 88 S HA -0.020 4.549 4.470 0.166 0.000 0.282 88 S C 0.852 175.529 174.600 0.128 0.000 1.338 88 S CA -0.008 58.259 58.200 0.111 0.000 1.045 88 S CB 0.415 63.669 63.200 0.091 0.000 0.873 88 S HN 0.704 nan 8.310 nan 0.000 0.516 89 E N 1.168 121.421 120.200 0.087 0.000 2.435 89 E HA 0.106 4.555 4.350 0.166 0.000 0.195 89 E C 1.502 178.145 176.600 0.072 0.000 1.029 89 E CA 0.557 57.005 56.400 0.081 0.000 0.865 89 E CB -0.250 29.483 29.700 0.054 0.000 0.833 89 E HN 0.768 nan 8.360 nan 0.000 0.510 90 A N 1.632 124.488 122.820 0.061 0.000 2.169 90 A HA 0.239 4.658 4.320 0.166 0.000 0.212 90 A C 1.342 178.941 177.584 0.024 0.000 1.153 90 A CA 0.495 52.555 52.037 0.038 0.000 0.756 90 A CB -0.126 18.890 19.000 0.027 0.000 0.813 90 A HN 0.271 nan 8.150 nan 0.000 0.471 91 G N -0.460 108.364 108.800 0.039 0.000 2.400 91 G HA2 0.424 4.484 3.960 0.166 0.000 0.301 91 G HA3 0.424 4.484 3.960 0.166 0.000 0.301 91 G C -0.201 174.624 174.900 -0.125 0.000 1.154 91 G CA 0.131 45.197 45.100 -0.058 0.000 0.852 91 G HN 0.197 nan 8.290 nan 0.000 0.511 92 S N 0.815 116.369 115.700 -0.243 0.000 2.475 92 S HA 0.503 5.073 4.470 0.166 0.000 0.281 92 S C -0.419 173.938 174.600 -0.405 0.000 1.198 92 S CA -0.602 57.482 58.200 -0.193 0.000 1.063 92 S CB 0.141 63.276 63.200 -0.108 0.000 0.972 92 S HN 0.619 nan 8.310 nan 0.000 0.486 93 H N 1.391 120.466 119.070 0.008 0.000 2.797 93 H HA 0.553 5.207 4.556 0.164 0.000 0.372 93 H C -0.399 174.932 175.328 0.005 0.000 1.168 93 H CA -0.625 55.402 56.048 -0.035 0.000 1.163 93 H CB 1.986 31.762 29.762 0.023 0.000 1.778 93 H HN 0.498 nan 8.280 nan 0.000 0.551 94 T N 1.759 116.350 114.554 0.063 0.000 2.829 94 T HA 0.491 4.941 4.350 0.166 0.000 0.280 94 T C -0.755 174.023 174.700 0.130 0.000 0.999 94 T CA -0.710 61.431 62.100 0.068 0.000 0.983 94 T CB 1.169 70.036 68.868 -0.002 0.000 0.968 94 T HN 0.189 nan 8.240 nan 0.000 0.446 95 V N 3.933 123.950 119.914 0.172 0.000 2.604 95 V HA 0.497 4.717 4.120 0.166 0.000 0.305 95 V C -0.636 175.497 176.094 0.064 0.000 1.043 95 V CA -0.907 61.473 62.300 0.133 0.000 0.888 95 V CB 1.950 33.886 31.823 0.189 0.000 0.995 95 V HN 0.768 nan 8.190 nan 0.000 0.429 96 Q N 3.895 123.660 119.800 -0.059 0.000 2.345 96 Q HA 0.657 5.097 4.340 0.166 0.000 0.268 96 Q C -0.821 175.137 176.000 -0.069 0.000 1.054 96 Q CA -0.737 55.071 55.803 0.009 0.000 0.835 96 Q CB 3.242 32.012 28.738 0.054 0.000 1.339 96 Q HN 0.701 nan 8.270 nan 0.000 0.447 97 R N 2.014 122.616 120.500 0.170 0.000 2.604 97 R HA 0.586 5.026 4.340 0.166 0.000 0.281 97 R C -1.448 175.036 176.300 0.306 0.000 1.020 97 R CA -0.485 55.790 56.100 0.293 0.000 0.899 97 R CB 1.570 32.220 30.300 0.583 0.000 1.205 97 R HN 0.587 nan 8.270 nan 0.000 0.450 98 M N 5.703 125.412 119.600 0.181 0.000 2.183 98 M HA 0.276 4.856 4.480 0.166 0.000 0.277 98 M C -2.071 174.367 176.300 0.229 0.000 0.995 98 M CA -0.632 54.645 55.300 -0.039 0.000 0.969 98 M CB 1.515 33.956 32.600 -0.264 0.000 1.659 98 M HN 0.717 nan 8.290 nan 0.000 0.462 99 Y N 2.241 122.767 120.300 0.376 0.000 2.633 99 Y HA 1.008 5.656 4.550 0.163 0.000 0.339 99 Y C -0.138 175.987 175.900 0.376 0.000 1.045 99 Y CA -0.598 57.798 58.100 0.492 0.000 1.098 99 Y CB 1.313 40.200 38.460 0.713 0.000 1.296 99 Y HN 0.868 nan 8.280 nan 0.000 0.494 100 G N -0.935 108.085 108.800 0.367 0.000 2.327 100 G HA2 0.444 4.504 3.960 0.166 0.000 0.291 100 G HA3 0.444 4.504 3.960 0.166 0.000 0.291 100 G C -1.718 172.823 174.900 -0.598 0.000 1.290 100 G CA -0.489 44.673 45.100 0.104 0.000 0.857 100 G HN 1.564 nan 8.290 nan 0.000 0.520 101 c N -0.965 117.478 118.600 -0.262 0.000 2.898 101 c HA 0.925 5.594 4.570 0.166 0.000 0.304 101 c C -1.329 172.774 174.090 0.021 0.000 1.237 101 c CA -1.194 55.021 56.329 -0.190 0.000 1.529 101 c CB 1.760 44.295 42.510 0.041 0.000 2.021 101 c HN 0.752 nan 8.230 nan 0.000 0.474 102 D N 0.778 121.174 120.400 -0.006 0.000 2.457 102 D HA 0.706 5.446 4.640 0.166 0.000 0.240 102 D C -0.448 175.781 176.300 -0.119 0.000 1.041 102 D CA -0.074 53.934 54.000 0.013 0.000 0.861 102 D CB 2.199 43.037 40.800 0.063 0.000 1.394 102 D HN 0.976 nan 8.370 nan 0.000 0.473 103 V N -1.528 118.358 119.914 -0.047 0.000 2.876 103 V HA 0.952 5.171 4.120 0.166 0.000 0.312 103 V C 0.531 176.635 176.094 0.016 0.000 1.085 103 V CA -0.750 61.530 62.300 -0.034 0.000 0.945 103 V CB 1.526 33.348 31.823 -0.003 0.000 1.017 103 V HN 0.516 nan 8.190 nan 0.000 0.428 104 G N 1.387 110.212 108.800 0.043 0.000 2.494 104 G HA2 0.377 4.436 3.960 0.166 0.000 0.270 104 G HA3 0.377 4.436 3.960 0.166 0.000 0.270 104 G C 0.845 175.841 174.900 0.160 0.000 1.423 104 G CA 0.178 45.315 45.100 0.061 0.000 1.055 104 G HN 0.981 nan 8.290 nan 0.000 0.536 105 S N 0.573 116.349 115.700 0.127 0.000 2.419 105 S HA -0.128 4.441 4.470 0.166 0.000 0.233 105 S C 1.946 176.684 174.600 0.229 0.000 1.016 105 S CA 1.644 59.945 58.200 0.169 0.000 0.974 105 S CB -0.236 63.011 63.200 0.079 0.000 0.786 105 S HN 0.763 nan 8.310 nan 0.000 0.492 106 D N -1.135 119.377 120.400 0.187 0.000 2.317 106 D HA -0.137 4.603 4.640 0.166 0.000 0.211 106 D C -0.024 176.462 176.300 0.309 0.000 0.966 106 D CA 0.234 54.327 54.000 0.156 0.000 0.876 106 D CB -0.374 40.488 40.800 0.103 0.000 0.927 106 D HN 0.449 nan 8.370 nan 0.000 0.519 107 W N 0.752 122.085 121.300 0.054 0.000 2.780 107 W HA -0.184 4.577 4.660 0.168 0.000 0.302 107 W C 0.061 176.609 176.519 0.048 0.000 1.172 107 W CA -0.566 56.812 57.345 0.054 0.000 0.574 107 W CB -2.383 27.091 29.460 0.022 0.000 2.226 107 W HN 0.012 nan 8.180 nan 0.000 1.255 108 R N -0.150 120.489 120.500 0.231 0.000 2.674 108 R HA 0.522 4.961 4.340 0.166 0.000 0.266 108 R C 0.332 176.728 176.300 0.160 0.000 1.016 108 R CA -1.157 55.049 56.100 0.177 0.000 1.062 108 R CB 0.572 30.959 30.300 0.145 0.000 1.142 108 R HN -0.174 nan 8.270 nan 0.000 0.517 109 F N 1.736 121.708 119.950 0.037 0.000 2.629 109 F HA -0.077 4.549 4.527 0.165 0.000 0.377 109 F C 0.545 176.365 175.800 0.034 0.000 1.101 109 F CA 0.488 58.500 58.000 0.020 0.000 1.301 109 F CB 0.487 39.488 39.000 0.001 0.000 1.062 109 F HN 0.384 nan 8.300 nan 0.000 0.583 110 L N 5.030 125.724 121.223 -0.881 0.000 2.663 110 L HA 0.390 4.830 4.340 0.166 0.000 0.218 110 L C -0.354 176.022 176.870 -0.823 0.000 1.043 110 L CA 0.485 54.971 54.840 -0.591 0.000 0.876 110 L CB -0.028 41.864 42.059 -0.278 0.000 1.263 110 L HN 0.760 nan 8.230 nan 0.000 0.486 111 R N -1.329 118.470 120.500 -1.169 0.000 2.725 111 R HA 0.590 5.029 4.340 0.166 0.000 0.254 111 R C -1.093 175.082 176.300 -0.209 0.000 1.076 111 R CA -0.372 55.405 56.100 -0.539 0.000 0.940 111 R CB 0.212 30.466 30.300 -0.076 0.000 1.260 111 R HN 0.013 nan 8.270 nan 0.000 0.466 112 G N 1.543 110.480 108.800 0.228 0.000 2.511 112 G HA2 0.788 4.848 3.960 0.166 0.000 0.318 112 G HA3 0.788 4.848 3.960 0.166 0.000 0.318 112 G C -1.607 173.364 174.900 0.119 0.000 1.210 112 G CA -0.923 44.225 45.100 0.079 0.000 0.969 112 G HN 0.654 nan 8.290 nan 0.000 0.484 113 Y N -1.708 118.748 120.300 0.260 0.000 2.565 113 Y HA 0.664 5.313 4.550 0.165 0.000 0.330 113 Y C -1.156 174.987 175.900 0.405 0.000 1.150 113 Y CA -1.446 56.808 58.100 0.257 0.000 1.055 113 Y CB 1.443 40.015 38.460 0.186 0.000 1.337 113 Y HN 0.722 nan 8.280 nan 0.000 0.457 114 H N 3.033 122.381 119.070 0.464 0.000 3.181 114 H HA 0.383 5.041 4.556 0.170 0.000 0.331 114 H C -1.592 174.054 175.328 0.531 0.000 0.988 114 H CA -0.547 55.817 56.048 0.525 0.000 1.449 114 H CB 1.546 31.603 29.762 0.492 0.000 1.749 114 H HN 0.857 nan 8.280 nan 0.000 0.501 115 Q N 3.486 123.382 119.800 0.159 0.000 2.297 115 Q HA 0.333 4.773 4.340 0.166 0.000 0.269 115 Q C -1.316 174.810 176.000 0.210 0.000 1.051 115 Q CA -0.857 55.068 55.803 0.204 0.000 0.869 115 Q CB 3.141 31.991 28.738 0.187 0.000 1.346 115 Q HN 0.694 nan 8.270 nan 0.000 0.457 116 Y N -0.869 119.538 120.300 0.179 0.000 2.424 116 Y HA 0.507 5.146 4.550 0.149 0.000 0.323 116 Y C -1.828 174.241 175.900 0.280 0.000 1.174 116 Y CA -0.561 57.683 58.100 0.240 0.000 1.060 116 Y CB 1.532 40.170 38.460 0.298 0.000 1.314 116 Y HN 0.729 nan 8.280 nan 0.000 0.439 117 A N 4.306 127.269 122.820 0.240 0.000 2.414 117 A HA 0.690 5.110 4.320 0.166 0.000 0.306 117 A C -2.634 175.120 177.584 0.283 0.000 1.054 117 A CA -0.588 51.625 52.037 0.294 0.000 0.724 117 A CB 1.250 20.351 19.000 0.168 0.000 1.267 117 A HN 0.659 nan 8.150 nan 0.000 0.418 118 Y N 1.605 122.008 120.300 0.171 0.000 2.326 118 Y HA 0.420 5.050 4.550 0.133 0.000 0.331 118 Y C -0.205 175.693 175.900 -0.003 0.000 0.962 118 Y CA -0.989 57.131 58.100 0.032 0.000 1.167 118 Y CB 0.902 39.319 38.460 -0.072 0.000 1.148 118 Y HN 0.885 nan 8.280 nan 0.000 0.463 119 D N 4.667 124.802 120.400 -0.442 0.000 2.723 119 D HA -0.184 4.555 4.640 0.166 0.000 0.236 119 D C 1.150 177.364 176.300 -0.143 0.000 1.138 119 D CA 1.859 55.641 54.000 -0.363 0.000 0.676 119 D CB -1.143 39.331 40.800 -0.543 0.000 1.069 119 D HN 1.244 nan 8.370 nan 0.000 0.430 120 G N -0.793 107.978 108.800 -0.049 0.000 2.176 120 G HA2 -0.354 3.706 3.960 0.166 0.000 0.253 120 G HA3 -0.354 3.706 3.960 0.166 0.000 0.253 120 G C 0.340 175.264 174.900 0.040 0.000 0.979 120 G CA 0.744 45.844 45.100 0.001 0.000 0.641 120 G HN 0.490 nan 8.290 nan 0.000 0.530 121 K N 0.664 121.105 120.400 0.067 0.000 2.203 121 K HA 0.429 4.849 4.320 0.166 0.000 0.251 121 K C -0.599 176.119 176.600 0.197 0.000 0.944 121 K CA -1.009 55.348 56.287 0.116 0.000 0.829 121 K CB 1.023 33.592 32.500 0.115 0.000 1.125 121 K HN 0.058 nan 8.250 nan 0.000 0.430 122 D N 1.783 122.295 120.400 0.187 0.000 2.533 122 D HA -0.115 4.625 4.640 0.166 0.000 0.236 122 D C 0.021 176.512 176.300 0.318 0.000 1.137 122 D CA 0.838 54.976 54.000 0.231 0.000 0.867 122 D CB 0.489 41.387 40.800 0.164 0.000 1.170 122 D HN 0.499 nan 8.370 nan 0.000 0.474 123 Y N 3.007 123.458 120.300 0.251 0.000 2.583 123 Y HA 0.365 4.994 4.550 0.131 0.000 0.270 123 Y C 0.287 176.261 175.900 0.125 0.000 1.113 123 Y CA 0.153 58.395 58.100 0.236 0.000 1.307 123 Y CB 0.672 39.344 38.460 0.353 0.000 1.369 123 Y HN 0.423 nan 8.280 nan 0.000 0.506 124 I N 0.403 121.088 120.570 0.192 0.000 2.918 124 I HA 0.651 4.921 4.170 0.166 0.000 0.301 124 I C -1.900 174.429 176.117 0.352 0.000 1.312 124 I CA -1.065 60.286 61.300 0.084 0.000 1.007 124 I CB 2.147 40.013 38.000 -0.223 0.000 1.281 124 I HN 0.124 nan 8.210 nan 0.000 0.440 125 A N 5.746 128.826 122.820 0.432 0.000 2.455 125 A HA 0.625 5.045 4.320 0.166 0.000 0.300 125 A C -1.704 176.204 177.584 0.540 0.000 1.040 125 A CA -0.509 51.819 52.037 0.487 0.000 0.697 125 A CB 1.567 20.746 19.000 0.298 0.000 1.265 125 A HN 0.617 nan 8.150 nan 0.000 0.407 126 L N 2.369 123.859 121.223 0.444 0.000 2.477 126 L HA 0.252 4.692 4.340 0.166 0.000 0.272 126 L C 0.551 177.411 176.870 -0.017 0.000 1.157 126 L CA 0.569 55.330 54.840 -0.133 0.000 0.889 126 L CB -0.200 41.765 42.059 -0.157 0.000 1.158 126 L HN 0.697 nan 8.230 nan 0.000 0.473 127 K N 3.565 123.903 120.400 -0.102 0.000 2.187 127 K HA -0.000 4.419 4.320 0.166 0.000 0.247 127 K C 0.933 177.535 176.600 0.002 0.000 1.019 127 K CA -0.122 56.157 56.287 -0.013 0.000 0.893 127 K CB 0.468 32.956 32.500 -0.020 0.000 1.025 127 K HN 0.676 nan 8.250 nan 0.000 0.500 128 E N 1.297 121.521 120.200 0.040 0.000 2.209 128 E HA -0.232 4.218 4.350 0.166 0.000 0.196 128 E C 0.843 177.478 176.600 0.057 0.000 0.993 128 E CA 1.717 58.157 56.400 0.067 0.000 0.819 128 E CB 0.103 29.840 29.700 0.061 0.000 0.745 128 E HN 0.581 nan 8.360 nan 0.000 0.477 129 D N 0.104 120.514 120.400 0.017 0.000 2.347 129 D HA -0.146 4.594 4.640 0.166 0.000 0.215 129 D C 1.121 177.407 176.300 -0.022 0.000 0.976 129 D CA 0.261 54.266 54.000 0.008 0.000 0.884 129 D CB -0.447 40.350 40.800 -0.006 0.000 0.915 129 D HN 0.352 nan 8.370 nan 0.000 0.526 130 L N -1.091 120.092 121.223 -0.066 0.000 3.843 130 L HA -0.285 4.155 4.340 0.166 0.000 0.411 130 L C 0.932 177.701 176.870 -0.167 0.000 1.205 130 L CA 0.468 55.229 54.840 -0.130 0.000 0.945 130 L CB -1.653 40.374 42.059 -0.053 0.000 1.929 130 L HN 0.192 nan 8.230 nan 0.000 0.934 131 R N -1.231 119.162 120.500 -0.179 0.000 2.556 131 R HA 0.229 4.669 4.340 0.166 0.000 0.276 131 R C 0.527 176.715 176.300 -0.186 0.000 0.931 131 R CA 0.766 56.783 56.100 -0.139 0.000 1.061 131 R CB 1.151 31.415 30.300 -0.060 0.000 1.432 131 R HN 0.466 nan 8.270 nan 0.000 0.547 132 S N -0.850 114.683 115.700 -0.279 0.000 2.588 132 S HA 0.563 5.133 4.470 0.166 0.000 0.275 132 S C -1.440 172.959 174.600 -0.335 0.000 1.130 132 S CA -0.951 57.123 58.200 -0.210 0.000 0.855 132 S CB 1.413 64.586 63.200 -0.045 0.000 1.116 132 S HN 0.188 nan 8.310 nan 0.000 0.472 133 W N 0.637 121.984 121.300 0.077 0.000 2.606 133 W HA 0.568 5.323 4.660 0.159 0.000 0.332 133 W C -0.447 176.094 176.519 0.037 0.000 1.052 133 W CA -0.559 56.836 57.345 0.084 0.000 1.223 133 W CB 2.043 31.554 29.460 0.084 0.000 1.383 133 W HN 0.594 nan 8.180 nan 0.000 0.524 134 T N 2.733 117.455 114.554 0.280 0.000 2.753 134 T HA 0.580 5.030 4.350 0.166 0.000 0.297 134 T C 0.052 174.805 174.700 0.088 0.000 0.981 134 T CA -0.483 61.706 62.100 0.149 0.000 0.956 134 T CB 0.608 69.548 68.868 0.120 0.000 0.936 134 T HN 0.494 nan 8.240 nan 0.000 0.463 135 A N 2.361 125.180 122.820 -0.001 0.000 2.331 135 A HA 0.737 5.156 4.320 0.166 0.000 0.283 135 A C 1.333 178.864 177.584 -0.089 0.000 1.142 135 A CA -0.481 51.480 52.037 -0.127 0.000 0.812 135 A CB 0.393 19.272 19.000 -0.202 0.000 1.074 135 A HN 0.946 nan 8.150 nan 0.000 0.497 136 A N 1.822 124.572 122.820 -0.117 0.000 1.943 136 A HA 0.335 4.755 4.320 0.166 0.000 0.213 136 A C 0.790 178.353 177.584 -0.035 0.000 1.181 136 A CA 1.665 53.682 52.037 -0.032 0.000 0.653 136 A CB -0.206 18.814 19.000 0.034 0.000 0.833 136 A HN 0.924 nan 8.150 nan 0.000 0.451 137 D N -4.037 116.306 120.400 -0.095 0.000 3.009 137 D HA 0.290 5.030 4.640 0.166 0.000 0.318 137 D C 0.580 176.788 176.300 -0.154 0.000 1.273 137 D CA -0.436 53.520 54.000 -0.072 0.000 1.001 137 D CB -0.167 40.641 40.800 0.014 0.000 1.411 137 D HN -0.134 nan 8.370 nan 0.000 0.577 138 M N 0.538 120.054 119.600 -0.139 0.000 2.099 138 M HA 0.198 4.778 4.480 0.166 0.000 0.262 138 M C 1.873 177.995 176.300 -0.296 0.000 1.067 138 M CA 2.540 57.727 55.300 -0.188 0.000 1.124 138 M CB -1.060 31.454 32.600 -0.144 0.000 1.353 138 M HN 0.580 nan 8.290 nan 0.000 0.410 139 A N -0.435 122.187 122.820 -0.330 0.000 1.933 139 A HA 0.042 4.462 4.320 0.166 0.000 0.218 139 A C 2.321 179.668 177.584 -0.395 0.000 1.175 139 A CA 1.953 53.737 52.037 -0.422 0.000 0.628 139 A CB -1.394 17.275 19.000 -0.551 0.000 0.814 139 A HN 0.613 nan 8.150 nan 0.000 0.444 140 A N -0.921 121.585 122.820 -0.522 0.000 2.019 140 A HA -0.179 4.241 4.320 0.166 0.000 0.219 140 A C 2.066 179.241 177.584 -0.683 0.000 1.164 140 A CA 1.525 52.967 52.037 -0.991 0.000 0.644 140 A CB -0.449 17.869 19.000 -1.137 0.000 0.805 140 A HN 0.670 nan 8.150 nan 0.000 0.449 141 Q N -1.042 118.433 119.800 -0.541 0.000 2.172 141 Q HA -0.094 4.346 4.340 0.166 0.000 0.200 141 Q C 2.045 177.532 176.000 -0.855 0.000 0.964 141 Q CA 1.604 57.047 55.803 -0.599 0.000 0.855 141 Q CB -0.241 28.232 28.738 -0.441 0.000 0.918 141 Q HN 0.685 nan 8.270 nan 0.000 0.444 142 T N 0.453 114.612 114.554 -0.659 0.000 2.652 142 T HA -0.169 4.281 4.350 0.166 0.000 0.267 142 T C 1.930 176.343 174.700 -0.479 0.000 1.039 142 T CA 1.817 63.573 62.100 -0.573 0.000 1.153 142 T CB -0.497 67.954 68.868 -0.694 0.000 0.863 142 T HN 0.309 nan 8.240 nan 0.000 0.428 143 T N 1.635 115.910 114.554 -0.465 0.000 2.635 143 T HA -0.166 4.283 4.350 0.166 0.000 0.267 143 T C 1.958 176.185 174.700 -0.789 0.000 1.040 143 T CA 1.629 63.371 62.100 -0.596 0.000 1.156 143 T CB -0.306 68.163 68.868 -0.664 0.000 0.863 143 T HN 0.413 nan 8.240 nan 0.000 0.430 144 K N 0.046 120.015 120.400 -0.718 0.000 2.059 144 K HA -0.237 4.183 4.320 0.166 0.000 0.212 144 K C 2.071 178.523 176.600 -0.246 0.000 1.050 144 K CA 1.980 57.948 56.287 -0.532 0.000 0.927 144 K CB -0.250 32.017 32.500 -0.387 0.000 0.714 144 K HN 0.638 nan 8.250 nan 0.000 0.447 145 H N -0.638 118.312 119.070 -0.200 0.000 2.389 145 H HA -0.078 4.583 4.556 0.175 0.000 0.299 145 H C 2.201 177.489 175.328 -0.067 0.000 1.081 145 H CA 1.238 57.222 56.048 -0.107 0.000 1.345 145 H CB 0.116 29.815 29.762 -0.105 0.000 1.393 145 H HN 0.201 nan 8.280 nan 0.000 0.520 146 K N 0.447 120.852 120.400 0.009 0.000 2.057 146 K HA -0.169 4.251 4.320 0.166 0.000 0.207 146 K C 1.380 178.106 176.600 0.209 0.000 1.049 146 K CA 1.371 57.700 56.287 0.071 0.000 0.931 146 K CB 0.039 32.556 32.500 0.029 0.000 0.714 146 K HN 0.278 nan 8.250 nan 0.000 0.440 147 W N 1.601 122.788 121.300 -0.188 0.000 2.518 147 W HA 0.054 4.824 4.660 0.183 0.000 0.273 147 W C 1.736 178.213 176.519 -0.070 0.000 1.247 147 W CA 0.311 57.522 57.345 -0.224 0.000 1.288 147 W CB -0.414 28.685 29.460 -0.601 0.000 1.107 147 W HN 0.225 nan 8.180 nan 0.000 0.586 148 E N -0.013 120.291 120.200 0.172 0.000 2.106 148 E HA -0.114 4.336 4.350 0.166 0.000 0.192 148 E C 2.298 178.905 176.600 0.013 0.000 0.984 148 E CA 1.363 57.839 56.400 0.127 0.000 0.806 148 E CB -0.269 29.512 29.700 0.135 0.000 0.750 148 E HN 0.114 nan 8.360 nan 0.000 0.458 149 A N 1.121 123.986 122.820 0.075 0.000 1.929 149 A HA 0.033 4.453 4.320 0.166 0.000 0.216 149 A C 2.235 179.915 177.584 0.160 0.000 1.176 149 A CA 1.370 53.461 52.037 0.090 0.000 0.628 149 A CB -0.214 18.834 19.000 0.080 0.000 0.816 149 A HN 0.256 nan 8.150 nan 0.000 0.444 150 A N -2.510 120.400 122.820 0.149 0.000 2.218 150 A HA 0.197 4.617 4.320 0.166 0.000 0.209 150 A C 0.716 178.435 177.584 0.226 0.000 1.168 150 A CA 0.558 52.683 52.037 0.147 0.000 0.804 150 A CB -0.532 18.511 19.000 0.071 0.000 0.834 150 A HN 0.624 nan 8.150 nan 0.000 0.482 151 H N -1.782 117.339 119.070 0.084 0.000 2.880 151 H HA -0.135 4.522 4.556 0.168 0.000 0.304 151 H C 0.996 176.370 175.328 0.078 0.000 1.259 151 H CA 0.417 56.520 56.048 0.092 0.000 1.153 151 H CB -1.768 28.021 29.762 0.045 0.000 1.395 151 H HN 0.290 nan 8.280 nan 0.000 0.420 152 V N -0.190 119.819 119.914 0.159 0.000 2.490 152 V HA -0.256 3.963 4.120 0.166 0.000 0.250 152 V C 2.567 178.764 176.094 0.171 0.000 1.061 152 V CA 2.079 64.398 62.300 0.032 0.000 1.064 152 V CB -0.463 31.195 31.823 -0.274 0.000 0.670 152 V HN 0.693 nan 8.190 nan 0.000 0.461 153 A N -0.238 122.796 122.820 0.357 0.000 1.969 153 A HA -0.191 4.229 4.320 0.166 0.000 0.218 153 A C 2.079 179.678 177.584 0.025 0.000 1.169 153 A CA 1.633 53.750 52.037 0.133 0.000 0.635 153 A CB -0.386 18.555 19.000 -0.098 0.000 0.810 153 A HN 0.525 nan 8.150 nan 0.000 0.445 154 E N -0.512 119.730 120.200 0.070 0.000 2.268 154 E HA -0.105 4.345 4.350 0.166 0.000 0.195 154 E C 2.057 178.662 176.600 0.008 0.000 0.995 154 E CA 0.870 57.298 56.400 0.046 0.000 0.836 154 E CB -0.024 29.742 29.700 0.109 0.000 0.763 154 E HN 0.476 nan 8.360 nan 0.000 0.491 155 Q N -0.563 119.234 119.800 -0.006 0.000 2.376 155 Q HA 0.135 4.575 4.340 0.166 0.000 0.206 155 Q C 2.036 178.004 176.000 -0.054 0.000 0.921 155 Q CA 0.250 56.027 55.803 -0.043 0.000 0.911 155 Q CB 0.254 28.945 28.738 -0.079 0.000 1.032 155 Q HN 0.343 nan 8.270 nan 0.000 0.510 156 L N 0.218 121.404 121.223 -0.062 0.000 2.044 156 L HA -0.114 4.326 4.340 0.166 0.000 0.205 156 L C 2.679 179.545 176.870 -0.007 0.000 1.075 156 L CA 1.040 55.846 54.840 -0.058 0.000 0.747 156 L CB -0.265 41.743 42.059 -0.084 0.000 0.903 156 L HN 0.145 nan 8.230 nan 0.000 0.435 157 R N 0.115 120.588 120.500 -0.045 0.000 2.091 157 R HA -0.214 4.226 4.340 0.166 0.000 0.238 157 R C 2.131 178.370 176.300 -0.101 0.000 1.136 157 R CA 1.644 57.696 56.100 -0.080 0.000 0.959 157 R CB -0.248 30.003 30.300 -0.082 0.000 0.856 157 R HN 0.390 nan 8.270 nan 0.000 0.437 158 A N -0.017 122.771 122.820 -0.053 0.000 1.930 158 A HA -0.208 4.211 4.320 0.166 0.000 0.217 158 A C 1.968 179.548 177.584 -0.008 0.000 1.175 158 A CA 1.264 53.274 52.037 -0.045 0.000 0.627 158 A CB -0.741 18.248 19.000 -0.017 0.000 0.815 158 A HN 0.615 nan 8.150 nan 0.000 0.443 159 Y N 0.574 120.817 120.300 -0.095 0.000 2.153 159 Y HA -0.083 4.566 4.550 0.165 0.000 0.289 159 Y C 1.866 177.738 175.900 -0.046 0.000 1.127 159 Y CA 1.726 59.786 58.100 -0.066 0.000 1.131 159 Y CB -0.432 37.964 38.460 -0.106 0.000 0.995 159 Y HN 0.180 nan 8.280 nan 0.000 0.505 160 L N 0.051 121.145 121.223 -0.216 0.000 2.191 160 L HA -0.177 4.262 4.340 0.166 0.000 0.212 160 L C 2.119 178.794 176.870 -0.325 0.000 1.103 160 L CA 1.733 56.418 54.840 -0.258 0.000 0.769 160 L CB -0.420 41.604 42.059 -0.058 0.000 0.908 160 L HN 0.308 nan 8.230 nan 0.000 0.438 161 E N -0.825 119.090 120.200 -0.474 0.000 2.340 161 E HA 0.016 4.466 4.350 0.166 0.000 0.194 161 E C 1.805 178.202 176.600 -0.339 0.000 0.996 161 E CA 0.490 56.450 56.400 -0.733 0.000 0.869 161 E CB 0.309 29.594 29.700 -0.692 0.000 0.835 161 E HN 0.493 nan 8.360 nan 0.000 0.493 162 G N 0.341 109.017 108.800 -0.206 0.000 2.534 162 G HA2 -0.091 3.969 3.960 0.166 0.000 0.224 162 G HA3 -0.091 3.969 3.960 0.166 0.000 0.224 162 G C 1.420 176.304 174.900 -0.028 0.000 1.822 162 G CA 0.474 45.520 45.100 -0.089 0.000 0.805 162 G HN 0.063 nan 8.290 nan 0.000 0.649 163 T N 0.468 115.045 114.554 0.039 0.000 2.759 163 T HA -0.224 4.225 4.350 0.166 0.000 0.269 163 T C 2.268 177.046 174.700 0.131 0.000 1.042 163 T CA 1.402 63.629 62.100 0.211 0.000 1.140 163 T CB -0.657 68.433 68.868 0.370 0.000 0.864 163 T HN 0.323 nan 8.240 nan 0.000 0.455 164 c N 1.843 120.277 118.600 -0.277 0.000 2.442 164 c HA -0.062 4.608 4.570 0.166 0.000 0.279 164 c C 2.987 177.074 174.090 -0.005 0.000 1.237 164 c CA 1.059 57.226 56.329 -0.270 0.000 1.722 164 c CB -1.290 40.879 42.510 -0.569 0.000 2.056 164 c HN 0.549 nan 8.230 nan 0.000 0.469 165 V N -0.155 119.758 119.914 -0.001 0.000 2.407 165 V HA -0.193 4.027 4.120 0.166 0.000 0.248 165 V C 2.258 178.342 176.094 -0.017 0.000 1.055 165 V CA 2.646 64.968 62.300 0.036 0.000 1.049 165 V CB -1.188 30.705 31.823 0.116 0.000 0.662 165 V HN 0.736 nan 8.190 nan 0.000 0.455 166 E N -0.310 119.885 120.200 -0.009 0.000 2.023 166 E HA -0.244 4.206 4.350 0.166 0.000 0.196 166 E C 1.861 178.326 176.600 -0.225 0.000 1.003 166 E CA 2.315 58.659 56.400 -0.094 0.000 0.809 166 E CB -0.296 29.368 29.700 -0.060 0.000 0.755 166 E HN 0.798 nan 8.360 nan 0.000 0.449 167 W N 0.324 121.501 121.300 -0.205 0.000 2.476 167 W HA -0.042 4.718 4.660 0.167 0.000 0.281 167 W C 2.081 178.182 176.519 -0.697 0.000 1.230 167 W CA 0.078 57.139 57.345 -0.472 0.000 1.287 167 W CB -0.438 28.797 29.460 -0.375 0.000 1.108 167 W HN 0.226 nan 8.180 nan 0.000 0.567 168 L N 1.390 122.555 121.223 -0.097 0.000 2.013 168 L HA -0.216 4.224 4.340 0.166 0.000 0.212 168 L C 2.254 178.941 176.870 -0.305 0.000 1.073 168 L CA 1.975 56.769 54.840 -0.077 0.000 0.753 168 L CB -0.910 41.130 42.059 -0.033 0.000 0.890 168 L HN -0.029 nan 8.230 nan 0.000 0.432 169 R N -0.867 119.420 120.500 -0.355 0.000 2.075 169 R HA -0.158 4.282 4.340 0.166 0.000 0.232 169 R C 2.415 178.549 176.300 -0.277 0.000 1.126 169 R CA 1.436 57.266 56.100 -0.450 0.000 0.963 169 R CB -0.429 29.761 30.300 -0.183 0.000 0.858 169 R HN 0.440 nan 8.270 nan 0.000 0.435 170 R N 0.317 120.636 120.500 -0.301 0.000 2.080 170 R HA -0.198 4.242 4.340 0.166 0.000 0.236 170 R C 1.843 178.064 176.300 -0.132 0.000 1.137 170 R CA 1.736 57.674 56.100 -0.270 0.000 0.943 170 R CB -0.345 29.657 30.300 -0.496 0.000 0.846 170 R HN 0.162 nan 8.270 nan 0.000 0.431 171 Y N 0.980 121.200 120.300 -0.133 0.000 2.207 171 Y HA -0.170 4.479 4.550 0.165 0.000 0.287 171 Y C 2.201 177.800 175.900 -0.501 0.000 1.156 171 Y CA 0.947 58.899 58.100 -0.247 0.000 1.182 171 Y CB -0.664 37.632 38.460 -0.274 0.000 0.979 171 Y HN 0.078 nan 8.280 nan 0.000 0.521 172 L N -0.297 120.733 121.223 -0.321 0.000 2.017 172 L HA -0.206 4.234 4.340 0.166 0.000 0.208 172 L C 2.284 179.087 176.870 -0.113 0.000 1.073 172 L CA 1.478 56.076 54.840 -0.403 0.000 0.745 172 L CB -0.542 41.011 42.059 -0.844 0.000 0.894 172 L HN 0.207 nan 8.230 nan 0.000 0.432 173 E N 0.057 120.285 120.200 0.047 0.000 2.012 173 E HA -0.232 4.218 4.350 0.166 0.000 0.197 173 E C 1.975 178.579 176.600 0.007 0.000 1.007 173 E CA 1.535 58.000 56.400 0.109 0.000 0.816 173 E CB -0.226 29.538 29.700 0.106 0.000 0.762 173 E HN 0.383 nan 8.360 nan 0.000 0.451 174 N N 0.162 118.860 118.700 -0.002 0.000 2.094 174 N HA -0.121 4.719 4.740 0.166 0.000 0.191 174 N C 1.597 177.110 175.510 0.005 0.000 1.023 174 N CA 1.501 54.576 53.050 0.042 0.000 0.857 174 N CB -0.511 38.058 38.487 0.137 0.000 1.013 174 N HN 0.254 nan 8.380 nan 0.000 0.426 175 G N 0.101 108.766 108.800 -0.225 0.000 3.284 175 G HA2 -0.029 4.031 3.960 0.166 0.000 0.236 175 G HA3 -0.029 4.031 3.960 0.166 0.000 0.236 175 G C 1.199 175.895 174.900 -0.341 0.000 1.158 175 G CA -0.245 44.562 45.100 -0.488 0.000 0.774 175 G HN 0.228 nan 8.290 nan 0.000 0.545 176 K N 0.730 121.034 120.400 -0.160 0.000 2.081 176 K HA -0.310 4.110 4.320 0.166 0.000 0.222 176 K C 2.049 178.615 176.600 -0.057 0.000 1.055 176 K CA 2.228 58.472 56.287 -0.071 0.000 0.954 176 K CB -0.199 32.295 32.500 -0.010 0.000 0.732 176 K HN 0.407 nan 8.250 nan 0.000 0.458 177 E N -1.023 119.157 120.200 -0.034 0.000 2.114 177 E HA -0.230 4.220 4.350 0.166 0.000 0.199 177 E C 1.998 178.582 176.600 -0.026 0.000 1.008 177 E CA 2.283 58.678 56.400 -0.009 0.000 0.810 177 E CB -0.051 29.659 29.700 0.016 0.000 0.739 177 E HN 0.711 nan 8.360 nan 0.000 0.456 178 T N -1.553 112.961 114.554 -0.067 0.000 2.925 178 T HA 0.035 4.485 4.350 0.166 0.000 0.245 178 T C 1.996 176.605 174.700 -0.150 0.000 1.025 178 T CA 0.235 62.278 62.100 -0.094 0.000 1.149 178 T CB -0.417 68.443 68.868 -0.012 0.000 0.866 178 T HN 0.042 nan 8.240 nan 0.000 0.437 179 L N 0.624 121.721 121.223 -0.209 0.000 2.141 179 L HA 0.088 4.528 4.340 0.166 0.000 0.209 179 L C 2.020 178.931 176.870 0.069 0.000 1.094 179 L CA 1.132 55.896 54.840 -0.126 0.000 0.763 179 L CB -0.534 41.317 42.059 -0.346 0.000 0.908 179 L HN 0.349 nan 8.230 nan 0.000 0.437 180 Q N 0.747 120.575 119.800 0.047 0.000 2.375 180 Q HA 0.131 4.571 4.340 0.166 0.000 0.316 180 Q C -0.103 175.985 176.000 0.147 0.000 0.927 180 Q CA -0.165 55.730 55.803 0.154 0.000 1.029 180 Q CB 0.329 29.144 28.738 0.128 0.000 1.202 180 Q HN 0.286 nan 8.270 nan 0.000 0.431 181 R N 0.115 120.709 120.500 0.156 0.000 2.437 181 R HA 0.338 4.777 4.340 0.166 0.000 0.310 181 R C -0.879 175.581 176.300 0.267 0.000 0.955 181 R CA -0.420 55.769 56.100 0.148 0.000 0.851 181 R CB 1.180 31.515 30.300 0.059 0.000 1.161 181 R HN -0.018 nan 8.270 nan 0.000 0.446 182 T N 0.428 115.123 114.554 0.236 0.000 2.929 182 T HA 0.212 4.662 4.350 0.166 0.000 0.331 182 T C -0.717 174.152 174.700 0.283 0.000 1.120 182 T CA -0.880 61.394 62.100 0.289 0.000 0.973 182 T CB 0.677 69.671 68.868 0.210 0.000 1.036 182 T HN 0.478 nan 8.240 nan 0.000 0.502 183 D N 3.383 124.002 120.400 0.364 0.000 2.393 183 D HA 0.483 5.222 4.640 0.166 0.000 0.232 183 D C 0.628 177.082 176.300 0.257 0.000 1.192 183 D CA -0.053 54.114 54.000 0.279 0.000 0.882 183 D CB 0.796 41.757 40.800 0.268 0.000 1.038 183 D HN 0.849 nan 8.370 nan 0.000 0.499 184 A N 4.157 127.089 122.820 0.187 0.000 2.483 184 A HA 0.365 4.784 4.320 0.166 0.000 0.238 184 A C -2.115 175.495 177.584 0.043 0.000 1.070 184 A CA -0.893 51.214 52.037 0.117 0.000 0.770 184 A CB -0.102 18.967 19.000 0.115 0.000 1.008 184 A HN 0.304 nan 8.150 nan 0.000 0.497 185 P HA 0.201 nan 4.420 nan 0.000 0.271 185 P C -0.842 176.523 177.300 0.107 0.000 1.216 185 P CA -0.027 63.100 63.100 0.045 0.000 0.776 185 P CB 0.448 32.053 31.700 -0.157 0.000 0.881 186 K N 1.541 122.047 120.400 0.177 0.000 2.276 186 K HA 0.410 4.830 4.320 0.166 0.000 0.285 186 K C 0.290 177.025 176.600 0.226 0.000 1.062 186 K CA -0.350 56.035 56.287 0.163 0.000 0.918 186 K CB 0.421 33.008 32.500 0.144 0.000 1.055 186 K HN 0.483 nan 8.250 nan 0.000 0.477 187 T N 0.360 115.031 114.554 0.195 0.000 2.863 187 T HA 0.483 4.933 4.350 0.166 0.000 0.285 187 T C -0.535 174.344 174.700 0.298 0.000 1.009 187 T CA -0.902 61.331 62.100 0.222 0.000 0.989 187 T CB 1.396 70.326 68.868 0.103 0.000 1.004 187 T HN 0.810 nan 8.240 nan 0.000 0.455 188 H N 0.914 120.104 119.070 0.199 0.000 2.981 188 H HA 0.562 5.218 4.556 0.166 0.000 0.327 188 H C -1.907 173.617 175.328 0.326 0.000 1.342 188 H CA -1.363 54.799 56.048 0.190 0.000 1.123 188 H CB 1.269 31.102 29.762 0.119 0.000 1.851 188 H HN 0.661 nan 8.280 nan 0.000 0.531 189 M N 1.581 121.368 119.600 0.312 0.000 2.535 189 M HA 0.398 4.977 4.480 0.166 0.000 0.314 189 M C -0.488 176.140 176.300 0.548 0.000 1.153 189 M CA -0.790 54.756 55.300 0.409 0.000 0.924 189 M CB 2.566 35.504 32.600 0.563 0.000 1.710 189 M HN 0.821 nan 8.290 nan 0.000 0.451 190 T N -2.001 112.808 114.554 0.426 0.000 2.876 190 T HA 0.466 4.915 4.350 0.166 0.000 0.289 190 T C -1.144 173.503 174.700 -0.089 0.000 1.014 190 T CA -0.697 61.563 62.100 0.267 0.000 0.986 190 T CB 1.667 70.715 68.868 0.299 0.000 1.021 190 T HN 0.732 nan 8.240 nan 0.000 0.458 191 H N 2.059 120.815 119.070 -0.524 0.000 2.589 191 H HA 0.422 5.078 4.556 0.166 0.000 0.335 191 H C -1.408 173.530 175.328 -0.649 0.000 1.019 191 H CA -0.368 55.214 56.048 -0.776 0.000 1.213 191 H CB 1.032 29.900 29.762 -1.490 0.000 1.472 191 H HN 0.888 nan 8.280 nan 0.000 0.508 192 H N 2.089 120.881 119.070 -0.463 0.000 2.679 192 H HA 0.490 5.146 4.556 0.166 0.000 0.360 192 H C -0.611 174.498 175.328 -0.364 0.000 1.105 192 H CA -0.573 55.316 56.048 -0.265 0.000 1.196 192 H CB 1.892 31.546 29.762 -0.180 0.000 1.636 192 H HN 0.743 nan 8.280 nan 0.000 0.531 193 A N 2.860 125.627 122.820 -0.088 0.000 2.354 193 A HA 0.318 4.738 4.320 0.166 0.000 0.281 193 A C 0.802 178.308 177.584 -0.129 0.000 1.174 193 A CA -0.433 51.521 52.037 -0.138 0.000 0.828 193 A CB 0.192 19.153 19.000 -0.064 0.000 1.099 193 A HN 0.625 nan 8.150 nan 0.000 0.516 194 V N 2.540 122.350 119.914 -0.173 0.000 2.256 194 V HA -0.047 4.172 4.120 0.166 0.000 0.240 194 V C 1.468 177.453 176.094 -0.182 0.000 1.036 194 V CA 2.298 64.507 62.300 -0.151 0.000 1.008 194 V CB -0.576 31.165 31.823 -0.136 0.000 0.648 194 V HN 0.863 nan 8.190 nan 0.000 0.453 195 S N 0.051 115.565 115.700 -0.310 0.000 2.894 195 S HA 0.267 4.836 4.470 0.166 0.000 0.298 195 S C 0.653 175.021 174.600 -0.386 0.000 1.054 195 S CA 0.091 58.024 58.200 -0.444 0.000 0.903 195 S CB 0.762 63.368 63.200 -0.989 0.000 1.356 195 S HN 0.624 nan 8.310 nan 0.000 0.626 196 D N 0.198 120.362 120.400 -0.394 0.000 2.350 196 D HA -0.021 4.719 4.640 0.166 0.000 0.213 196 D C 0.929 177.152 176.300 -0.129 0.000 1.031 196 D CA 0.795 54.686 54.000 -0.182 0.000 0.861 196 D CB -0.444 40.310 40.800 -0.076 0.000 0.926 196 D HN 0.744 nan 8.370 nan 0.000 0.520 197 H N -1.677 117.381 119.070 -0.021 0.000 2.885 197 H HA 0.484 5.139 4.556 0.166 0.000 0.260 197 H C -0.014 175.291 175.328 -0.038 0.000 0.985 197 H CA -0.416 55.620 56.048 -0.021 0.000 1.210 197 H CB 0.223 29.973 29.762 -0.019 0.000 1.466 197 H HN 0.005 nan 8.280 nan 0.000 0.493 198 E N 0.133 120.272 120.200 -0.100 0.000 2.367 198 E HA 0.756 5.205 4.350 0.166 0.000 0.273 198 E C -1.390 175.104 176.600 -0.177 0.000 0.903 198 E CA -1.213 55.160 56.400 -0.046 0.000 0.764 198 E CB 2.686 32.428 29.700 0.069 0.000 1.252 198 E HN 0.371 nan 8.360 nan 0.000 0.446 199 A N 1.192 123.868 122.820 -0.240 0.000 2.520 199 A HA 0.557 4.977 4.320 0.166 0.000 0.298 199 A C -0.871 176.416 177.584 -0.495 0.000 1.051 199 A CA -0.733 51.051 52.037 -0.423 0.000 0.690 199 A CB 1.720 20.343 19.000 -0.629 0.000 1.281 199 A HN 0.436 nan 8.150 nan 0.000 0.402 200 T N 2.817 117.081 114.554 -0.483 0.000 2.729 200 T HA 0.449 4.898 4.350 0.166 0.000 0.296 200 T C -0.131 174.254 174.700 -0.526 0.000 0.928 200 T CA 0.217 62.060 62.100 -0.428 0.000 1.045 200 T CB -0.220 68.484 68.868 -0.273 0.000 0.902 200 T HN 0.401 nan 8.240 nan 0.000 0.500 201 L N 4.362 125.246 121.223 -0.564 0.000 2.255 201 L HA 0.495 4.935 4.340 0.166 0.000 0.289 201 L C 0.612 177.364 176.870 -0.198 0.000 1.046 201 L CA -0.566 53.995 54.840 -0.464 0.000 0.816 201 L CB 0.781 42.422 42.059 -0.696 0.000 1.197 201 L HN 0.424 nan 8.230 nan 0.000 0.427 202 R N 2.871 123.391 120.500 0.034 0.000 2.445 202 R HA 0.443 4.882 4.340 0.166 0.000 0.308 202 R C -1.266 175.179 176.300 0.242 0.000 0.961 202 R CA -0.464 55.689 56.100 0.089 0.000 0.862 202 R CB 1.695 31.836 30.300 -0.264 0.000 1.144 202 R HN 0.642 nan 8.270 nan 0.000 0.447 203 c N 6.275 125.027 118.600 0.255 0.000 2.273 203 c HA 0.514 5.184 4.570 0.166 0.000 0.328 203 c C -1.014 173.021 174.090 -0.092 0.000 1.275 203 c CA -0.610 55.740 56.329 0.035 0.000 1.704 203 c CB -0.472 41.864 42.510 -0.292 0.000 2.326 203 c HN 0.865 nan 8.230 nan 0.000 0.517 204 W N 4.160 125.402 121.300 -0.097 0.000 2.469 204 W HA 0.600 5.360 4.660 0.167 0.000 0.320 204 W C -0.024 176.532 176.519 0.061 0.000 1.086 204 W CA -0.417 56.911 57.345 -0.028 0.000 1.211 204 W CB 1.354 30.614 29.460 -0.333 0.000 1.298 204 W HN 0.859 nan 8.180 nan 0.000 0.525 205 A N 4.995 128.059 122.820 0.406 0.000 2.323 205 A HA 0.783 5.203 4.320 0.166 0.000 0.305 205 A C -1.313 176.658 177.584 0.644 0.000 1.275 205 A CA -0.559 51.698 52.037 0.365 0.000 0.804 205 A CB 0.309 19.357 19.000 0.081 0.000 1.152 205 A HN 0.685 nan 8.150 nan 0.000 0.487 206 L N 1.581 123.125 121.223 0.535 0.000 2.342 206 L HA 0.620 5.059 4.340 0.166 0.000 0.271 206 L C 1.022 178.062 176.870 0.283 0.000 1.008 206 L CA -0.605 54.477 54.840 0.403 0.000 0.818 206 L CB 1.933 44.176 42.059 0.307 0.000 1.296 206 L HN 0.961 nan 8.230 nan 0.000 0.427 207 S N 1.839 117.577 115.700 0.062 0.000 3.698 207 S HA -0.200 4.370 4.470 0.166 0.000 0.338 207 S C -0.311 174.330 174.600 0.068 0.000 1.089 207 S CA 0.706 58.909 58.200 0.005 0.000 0.991 207 S CB -1.366 61.865 63.200 0.053 0.000 0.909 207 S HN 0.520 nan 8.310 nan 0.000 0.485 208 F N -0.452 119.567 119.950 0.116 0.000 2.497 208 F HA 0.862 5.488 4.527 0.165 0.000 0.331 208 F C -0.520 175.482 175.800 0.338 0.000 1.060 208 F CA -1.452 56.582 58.000 0.057 0.000 0.989 208 F CB 0.589 39.399 39.000 -0.317 0.000 1.245 208 F HN 0.176 nan 8.300 nan 0.000 0.486 209 Y N 1.585 122.173 120.300 0.480 0.000 2.436 209 Y HA 0.494 5.144 4.550 0.167 0.000 0.327 209 Y C -3.007 173.215 175.900 0.536 0.000 1.138 209 Y CA -2.287 56.125 58.100 0.520 0.000 1.042 209 Y CB 2.295 40.953 38.460 0.330 0.000 1.302 209 Y HN 0.435 nan 8.280 nan 0.000 0.439 210 P HA 0.259 nan 4.420 nan 0.000 0.293 210 P C -0.139 177.154 177.300 -0.011 0.000 1.298 210 P CA 0.648 63.332 63.100 -0.693 0.000 0.757 210 P CB 0.700 32.059 31.700 -0.569 0.000 1.262 211 A N -1.034 121.557 122.820 -0.381 0.000 1.929 211 A HA -0.088 4.331 4.320 0.166 0.000 0.216 211 A C 1.035 178.612 177.584 -0.013 0.000 1.176 211 A CA 1.024 52.788 52.037 -0.455 0.000 0.628 211 A CB -1.277 16.984 19.000 -1.231 0.000 0.816 211 A HN 0.572 nan 8.150 nan 0.000 0.444 212 E N 0.127 120.251 120.200 -0.127 0.000 2.585 212 E HA 0.298 4.748 4.350 0.166 0.000 0.252 212 E C -0.460 176.103 176.600 -0.061 0.000 0.981 212 E CA 0.506 56.838 56.400 -0.112 0.000 0.943 212 E CB -0.140 29.461 29.700 -0.166 0.000 0.923 212 E HN 0.432 nan 8.360 nan 0.000 0.486 213 I N 2.955 123.485 120.570 -0.067 0.000 3.093 213 I HA 0.408 4.678 4.170 0.166 0.000 0.308 213 I C -1.328 174.723 176.117 -0.110 0.000 1.303 213 I CA -0.553 60.683 61.300 -0.106 0.000 0.975 213 I CB 2.403 40.193 38.000 -0.349 0.000 1.286 213 I HN 0.449 nan 8.210 nan 0.000 0.459 214 T N 5.835 120.325 114.554 -0.108 0.000 2.906 214 T HA 0.503 4.953 4.350 0.166 0.000 0.302 214 T C -0.838 173.812 174.700 -0.084 0.000 1.002 214 T CA -0.320 61.730 62.100 -0.083 0.000 0.988 214 T CB 0.956 69.786 68.868 -0.065 0.000 0.972 214 T HN 0.262 nan 8.240 nan 0.000 0.447 215 L N 4.047 125.220 121.223 -0.082 0.000 2.313 215 L HA 0.756 5.196 4.340 0.166 0.000 0.283 215 L C 0.374 177.205 176.870 -0.065 0.000 1.013 215 L CA -0.562 54.221 54.840 -0.096 0.000 0.816 215 L CB 1.693 43.692 42.059 -0.100 0.000 1.236 215 L HN 0.771 nan 8.230 nan 0.000 0.419 216 T N -1.721 112.788 114.554 -0.075 0.000 2.900 216 T HA 0.529 4.979 4.350 0.166 0.000 0.303 216 T C -1.336 173.356 174.700 -0.012 0.000 1.142 216 T CA -0.758 61.348 62.100 0.009 0.000 1.007 216 T CB 1.346 70.245 68.868 0.052 0.000 1.156 216 T HN 0.383 nan 8.240 nan 0.000 0.490 217 W N 0.845 122.233 121.300 0.146 0.000 2.573 217 W HA 0.648 5.407 4.660 0.165 0.000 0.326 217 W C 0.172 176.807 176.519 0.193 0.000 1.049 217 W CA -0.553 56.906 57.345 0.191 0.000 1.220 217 W CB 2.022 31.590 29.460 0.180 0.000 1.373 217 W HN 0.695 nan 8.180 nan 0.000 0.507 218 Q N 1.835 121.943 119.800 0.513 0.000 2.413 218 Q HA 0.517 4.957 4.340 0.166 0.000 0.276 218 Q C -0.841 175.267 176.000 0.179 0.000 1.099 218 Q CA -1.341 54.638 55.803 0.294 0.000 0.814 218 Q CB 2.918 31.798 28.738 0.237 0.000 1.379 218 Q HN 0.349 nan 8.270 nan 0.000 0.436 219 R N 1.664 122.147 120.500 -0.029 0.000 2.371 219 R HA 0.150 4.590 4.340 0.166 0.000 0.312 219 R C -1.110 175.104 176.300 -0.142 0.000 0.980 219 R CA -0.078 55.840 56.100 -0.302 0.000 0.867 219 R CB 0.434 30.441 30.300 -0.487 0.000 1.163 219 R HN 0.671 nan 8.270 nan 0.000 0.492 220 D N 3.330 123.674 120.400 -0.093 0.000 2.911 220 D HA -0.193 4.547 4.640 0.166 0.000 0.227 220 D C 0.733 177.031 176.300 -0.002 0.000 1.164 220 D CA 1.921 55.901 54.000 -0.034 0.000 0.782 220 D CB -1.032 39.739 40.800 -0.050 0.000 1.094 220 D HN 1.038 nan 8.370 nan 0.000 0.425 221 G N -0.739 108.077 108.800 0.025 0.000 2.238 221 G HA2 -0.278 3.782 3.960 0.166 0.000 0.217 221 G HA3 -0.278 3.782 3.960 0.166 0.000 0.217 221 G C -0.036 174.868 174.900 0.007 0.000 0.996 221 G CA 0.096 45.212 45.100 0.026 0.000 0.632 221 G HN 0.424 nan 8.290 nan 0.000 0.503 222 E N 1.843 122.046 120.200 0.005 0.000 2.146 222 E HA 0.373 4.822 4.350 0.166 0.000 0.282 222 E C -0.776 175.842 176.600 0.030 0.000 0.989 222 E CA -0.782 55.621 56.400 0.004 0.000 0.799 222 E CB 0.941 30.638 29.700 -0.005 0.000 1.088 222 E HN 0.248 nan 8.360 nan 0.000 0.397 223 D N 2.458 122.876 120.400 0.029 0.000 2.449 223 D HA -0.037 4.703 4.640 0.166 0.000 0.236 223 D C 0.483 176.832 176.300 0.082 0.000 1.149 223 D CA 0.477 54.514 54.000 0.063 0.000 0.878 223 D CB 0.709 41.528 40.800 0.031 0.000 1.198 223 D HN 0.303 nan 8.370 nan 0.000 0.446 224 Q N 0.734 120.615 119.800 0.135 0.000 2.182 224 Q HA 0.049 4.488 4.340 0.166 0.000 0.270 224 Q C 1.362 177.431 176.000 0.114 0.000 0.861 224 Q CA -0.057 55.824 55.803 0.131 0.000 1.098 224 Q CB 0.251 29.105 28.738 0.194 0.000 1.188 224 Q HN 0.643 nan 8.270 nan 0.000 0.464 225 T N -1.093 113.514 114.554 0.088 0.000 2.624 225 T HA -0.311 4.139 4.350 0.166 0.000 0.266 225 T C 1.676 176.408 174.700 0.053 0.000 1.050 225 T CA 1.425 63.565 62.100 0.066 0.000 1.163 225 T CB 0.006 68.897 68.868 0.038 0.000 0.861 225 T HN 0.140 nan 8.240 nan 0.000 0.443 226 Q N 1.501 121.326 119.800 0.042 0.000 2.133 226 Q HA -0.119 4.321 4.340 0.166 0.000 0.208 226 Q C 1.403 177.422 176.000 0.032 0.000 0.991 226 Q CA 1.774 57.595 55.803 0.030 0.000 0.867 226 Q CB -0.401 28.353 28.738 0.026 0.000 0.911 226 Q HN 0.738 nan 8.270 nan 0.000 0.417 227 D N -0.069 120.357 120.400 0.045 0.000 2.538 227 D HA 0.101 4.841 4.640 0.166 0.000 0.231 227 D C -0.398 175.921 176.300 0.032 0.000 1.229 227 D CA 0.067 54.086 54.000 0.032 0.000 0.828 227 D CB 0.759 41.578 40.800 0.032 0.000 1.035 227 D HN -0.002 nan 8.370 nan 0.000 0.495 228 T N 0.989 115.583 114.554 0.066 0.000 2.767 228 T HA 0.160 4.610 4.350 0.166 0.000 0.284 228 T C 0.118 174.867 174.700 0.081 0.000 0.973 228 T CA -0.443 61.718 62.100 0.101 0.000 0.996 228 T CB 2.321 71.309 68.868 0.200 0.000 0.927 228 T HN -0.021 nan 8.240 nan 0.000 0.456 229 E N 2.805 123.062 120.200 0.095 0.000 2.223 229 E HA 0.338 4.788 4.350 0.166 0.000 0.282 229 E C -1.181 175.464 176.600 0.074 0.000 1.046 229 E CA -0.574 55.884 56.400 0.096 0.000 0.857 229 E CB 0.388 30.192 29.700 0.172 0.000 1.055 229 E HN 0.291 nan 8.360 nan 0.000 0.409 230 L N 6.969 128.151 121.223 -0.068 0.000 2.415 230 L HA 0.260 4.700 4.340 0.166 0.000 0.268 230 L C -0.771 175.902 176.870 -0.328 0.000 0.984 230 L CA -0.837 53.905 54.840 -0.163 0.000 0.853 230 L CB 1.415 43.436 42.059 -0.064 0.000 1.215 230 L HN 0.411 nan 8.230 nan 0.000 0.419 231 V N 1.351 120.875 119.914 -0.651 0.000 3.003 231 V HA 0.446 4.665 4.120 0.166 0.000 0.305 231 V C 0.487 176.369 176.094 -0.352 0.000 1.078 231 V CA -0.690 61.242 62.300 -0.614 0.000 1.083 231 V CB 0.587 31.797 31.823 -1.021 0.000 1.039 231 V HN 0.780 nan 8.190 nan 0.000 0.481 232 E N 1.223 121.281 120.200 -0.236 0.000 2.398 232 E HA 0.157 4.607 4.350 0.166 0.000 0.263 232 E C 0.073 176.612 176.600 -0.101 0.000 1.046 232 E CA -0.056 56.262 56.400 -0.138 0.000 0.908 232 E CB 0.521 30.163 29.700 -0.096 0.000 0.963 232 E HN 0.848 nan 8.360 nan 0.000 0.431 233 T N 3.671 118.200 114.554 -0.042 0.000 2.902 233 T HA 0.074 4.524 4.350 0.166 0.000 0.301 233 T C 0.287 175.031 174.700 0.073 0.000 1.012 233 T CA 0.245 62.374 62.100 0.047 0.000 1.151 233 T CB 0.071 68.965 68.868 0.043 0.000 0.946 233 T HN 0.407 nan 8.240 nan 0.000 0.542 234 R N 2.397 122.989 120.500 0.154 0.000 2.750 234 R HA 0.592 5.032 4.340 0.166 0.000 0.281 234 R C -3.407 173.045 176.300 0.254 0.000 0.972 234 R CA -2.633 53.565 56.100 0.163 0.000 0.912 234 R CB 0.974 31.330 30.300 0.093 0.000 1.187 234 R HN 0.234 nan 8.270 nan 0.000 0.464 235 P HA 0.073 nan 4.420 nan 0.000 0.271 235 P C -0.063 177.187 177.300 -0.083 0.000 1.220 235 P CA 0.019 63.107 63.100 -0.020 0.000 0.768 235 P CB 1.329 33.032 31.700 0.005 0.000 0.848 236 A N 3.396 126.093 122.820 -0.205 0.000 2.067 236 A HA 0.305 4.725 4.320 0.166 0.000 0.217 236 A C 1.719 179.243 177.584 -0.100 0.000 1.156 236 A CA 1.354 53.321 52.037 -0.117 0.000 0.683 236 A CB -1.160 17.756 19.000 -0.140 0.000 0.808 236 A HN 0.675 nan 8.150 nan 0.000 0.455 237 G N -0.035 108.681 108.800 -0.140 0.000 2.213 237 G HA2 -0.263 3.797 3.960 0.166 0.000 0.226 237 G HA3 -0.263 3.797 3.960 0.166 0.000 0.226 237 G C 0.413 175.253 174.900 -0.100 0.000 0.992 237 G CA 0.798 45.841 45.100 -0.096 0.000 0.632 237 G HN 0.811 nan 8.290 nan 0.000 0.511 238 D N -0.001 120.324 120.400 -0.125 0.000 2.431 238 D HA 0.430 5.170 4.640 0.166 0.000 0.213 238 D C 1.654 177.875 176.300 -0.132 0.000 1.130 238 D CA 0.578 54.517 54.000 -0.103 0.000 0.834 238 D CB -0.265 40.487 40.800 -0.080 0.000 0.985 238 D HN 1.606 nan 8.370 nan 0.000 0.504 239 G N 0.250 108.925 108.800 -0.209 0.000 2.175 239 G HA2 -0.254 3.806 3.960 0.166 0.000 0.244 239 G HA3 -0.254 3.806 3.960 0.166 0.000 0.244 239 G C 0.485 175.182 174.900 -0.338 0.000 0.982 239 G CA 0.498 45.457 45.100 -0.235 0.000 0.641 239 G HN 0.803 nan 8.290 nan 0.000 0.527 240 T N -1.774 112.552 114.554 -0.380 0.000 2.910 240 T HA 0.830 5.280 4.350 0.166 0.000 0.279 240 T C -0.093 174.133 174.700 -0.789 0.000 0.989 240 T CA -0.744 61.137 62.100 -0.365 0.000 0.968 240 T CB 2.034 70.812 68.868 -0.150 0.000 1.135 240 T HN 0.454 nan 8.240 nan 0.000 0.562 241 F N -0.451 119.238 119.950 -0.436 0.000 2.611 241 F HA 0.632 5.259 4.527 0.167 0.000 0.324 241 F C 0.295 175.576 175.800 -0.865 0.000 1.061 241 F CA -1.000 56.639 58.000 -0.601 0.000 0.954 241 F CB 2.381 41.040 39.000 -0.568 0.000 1.301 241 F HN 0.594 nan 8.300 nan 0.000 0.482 242 Q N 0.777 120.499 119.800 -0.129 0.000 2.484 242 Q HA 0.670 5.110 4.340 0.166 0.000 0.285 242 Q C -1.507 174.720 176.000 0.378 0.000 1.097 242 Q CA -1.364 54.554 55.803 0.191 0.000 0.802 242 Q CB 3.799 32.706 28.738 0.281 0.000 1.444 242 Q HN 0.537 nan 8.270 nan 0.000 0.429 243 K N 1.158 121.830 120.400 0.452 0.000 2.598 243 K HA 0.428 4.847 4.320 0.166 0.000 0.271 243 K C -2.057 174.616 176.600 0.122 0.000 0.947 243 K CA -0.572 55.829 56.287 0.191 0.000 0.854 243 K CB 1.794 34.419 32.500 0.209 0.000 1.401 243 K HN 0.772 nan 8.250 nan 0.000 0.415 244 W N 1.144 122.346 121.300 -0.163 0.000 3.083 244 W HA 0.823 5.585 4.660 0.169 0.000 0.333 244 W C -1.942 174.454 176.519 -0.205 0.000 1.217 244 W CA -1.114 56.013 57.345 -0.363 0.000 1.170 244 W CB 1.472 30.331 29.460 -1.001 0.000 1.437 244 W HN 0.675 nan 8.180 nan 0.000 0.557 245 A N 1.526 124.555 122.820 0.348 0.000 2.359 245 A HA 0.814 5.234 4.320 0.166 0.000 0.303 245 A C -1.245 176.753 177.584 0.690 0.000 1.066 245 A CA -0.527 51.768 52.037 0.429 0.000 0.730 245 A CB 1.120 20.275 19.000 0.258 0.000 1.211 245 A HN 1.188 nan 8.150 nan 0.000 0.439 246 A N 1.612 124.754 122.820 0.537 0.000 2.355 246 A HA 0.871 5.291 4.320 0.166 0.000 0.324 246 A C -0.185 177.318 177.584 -0.135 0.000 1.117 246 A CA -0.253 51.889 52.037 0.176 0.000 0.785 246 A CB 1.256 20.276 19.000 0.033 0.000 1.254 246 A HN 2.098 nan 8.150 nan 0.000 0.453 247 V N -0.756 118.822 119.914 -0.559 0.000 3.040 247 V HA 0.833 5.053 4.120 0.166 0.000 0.312 247 V C -0.466 175.311 176.094 -0.527 0.000 1.115 247 V CA -0.895 61.056 62.300 -0.581 0.000 0.998 247 V CB 1.424 32.703 31.823 -0.907 0.000 1.042 247 V HN 0.658 nan 8.190 nan 0.000 0.433 248 V N 2.094 121.778 119.914 -0.383 0.000 2.394 248 V HA 0.563 4.782 4.120 0.166 0.000 0.282 248 V C -0.151 175.707 176.094 -0.392 0.000 1.031 248 V CA -0.414 61.680 62.300 -0.343 0.000 0.881 248 V CB 1.410 33.118 31.823 -0.192 0.000 0.982 248 V HN 0.724 nan 8.190 nan 0.000 0.451 249 V N 7.187 126.835 119.914 -0.443 0.000 2.409 249 V HA 0.372 4.592 4.120 0.166 0.000 0.291 249 V C -2.419 173.579 176.094 -0.160 0.000 1.020 249 V CA -2.188 59.854 62.300 -0.430 0.000 0.848 249 V CB 2.068 33.497 31.823 -0.657 0.000 0.990 249 V HN 0.738 nan 8.190 nan 0.000 0.430 250 P HA 0.073 nan 4.420 nan 0.000 0.262 250 P C 0.035 177.355 177.300 0.033 0.000 1.199 250 P CA 0.266 63.384 63.100 0.029 0.000 0.763 250 P CB 0.266 32.002 31.700 0.060 0.000 0.790 251 S N 3.237 118.954 115.700 0.027 0.000 2.673 251 S HA 0.251 4.820 4.470 0.166 0.000 0.308 251 S C 1.596 176.227 174.600 0.052 0.000 1.246 251 S CA 1.328 59.549 58.200 0.034 0.000 1.077 251 S CB -0.768 62.446 63.200 0.023 0.000 0.814 251 S HN 0.883 nan 8.310 nan 0.000 0.503 252 G N 3.194 112.031 108.800 0.061 0.000 2.184 252 G HA2 -0.179 3.881 3.960 0.166 0.000 0.206 252 G HA3 -0.179 3.881 3.960 0.166 0.000 0.206 252 G C 0.262 175.216 174.900 0.089 0.000 0.995 252 G CA -0.033 45.107 45.100 0.067 0.000 0.651 252 G HN 0.633 nan 8.290 nan 0.000 0.511 253 Q N -0.584 119.284 119.800 0.114 0.000 2.139 253 Q HA 0.268 4.708 4.340 0.166 0.000 0.219 253 Q C 1.598 177.757 176.000 0.265 0.000 0.805 253 Q CA 0.017 55.925 55.803 0.174 0.000 1.024 253 Q CB 0.501 29.366 28.738 0.212 0.000 1.163 253 Q HN 0.464 nan 8.270 nan 0.000 0.485 254 E N 1.607 121.923 120.200 0.194 0.000 2.097 254 E HA -0.271 4.179 4.350 0.166 0.000 0.196 254 E C 1.772 178.572 176.600 0.332 0.000 1.000 254 E CA 1.398 57.932 56.400 0.223 0.000 0.804 254 E CB 0.006 29.803 29.700 0.162 0.000 0.740 254 E HN 0.310 nan 8.360 nan 0.000 0.454 255 Q N 0.602 120.557 119.800 0.258 0.000 2.181 255 Q HA -0.215 4.225 4.340 0.166 0.000 0.205 255 Q C 1.816 177.935 176.000 0.198 0.000 0.980 255 Q CA 1.296 57.229 55.803 0.217 0.000 0.862 255 Q CB 0.014 28.839 28.738 0.144 0.000 0.905 255 Q HN 0.225 nan 8.270 nan 0.000 0.429 256 R N -0.905 119.702 120.500 0.179 0.000 2.152 256 R HA -0.076 4.364 4.340 0.166 0.000 0.232 256 R C 0.148 176.437 176.300 -0.018 0.000 1.117 256 R CA 0.612 56.727 56.100 0.024 0.000 0.981 256 R CB -0.053 30.177 30.300 -0.118 0.000 0.870 256 R HN 0.234 nan 8.270 nan 0.000 0.451 257 Y N 0.408 120.813 120.300 0.175 0.000 2.320 257 Y HA 0.193 4.843 4.550 0.166 0.000 0.324 257 Y C 0.684 176.811 175.900 0.380 0.000 1.190 257 Y CA -0.370 57.898 58.100 0.280 0.000 1.215 257 Y CB 1.719 40.304 38.460 0.207 0.000 1.221 257 Y HN -0.090 nan 8.280 nan 0.000 0.486 258 T N -1.133 113.760 114.554 0.566 0.000 2.933 258 T HA 0.422 4.871 4.350 0.166 0.000 0.305 258 T C -1.193 173.472 174.700 -0.058 0.000 1.092 258 T CA -0.899 61.335 62.100 0.223 0.000 1.008 258 T CB 0.922 69.792 68.868 0.003 0.000 1.102 258 T HN 0.796 nan 8.240 nan 0.000 0.469 259 c N 3.007 121.256 118.600 -0.584 0.000 2.365 259 c HA 0.757 5.426 4.570 0.166 0.000 0.351 259 c C -0.628 173.084 174.090 -0.630 0.000 1.240 259 c CA -0.148 55.657 56.329 -0.873 0.000 2.062 259 c CB -0.868 40.957 42.510 -1.141 0.000 2.387 259 c HN 1.043 nan 8.230 nan 0.000 0.537 260 H N 2.413 121.324 119.070 -0.264 0.000 2.529 260 H HA 0.592 5.248 4.556 0.166 0.000 0.348 260 H C -0.643 174.596 175.328 -0.148 0.000 1.079 260 H CA -0.394 55.565 56.048 -0.148 0.000 1.198 260 H CB 1.616 31.325 29.762 -0.087 0.000 1.521 260 H HN 0.470 nan 8.280 nan 0.000 0.514 261 V N 3.962 123.862 119.914 -0.023 0.000 2.376 261 V HA 0.261 4.481 4.120 0.166 0.000 0.287 261 V C -0.502 175.580 176.094 -0.021 0.000 1.015 261 V CA -0.811 61.457 62.300 -0.054 0.000 0.834 261 V CB 1.194 32.969 31.823 -0.080 0.000 1.001 261 V HN 0.768 nan 8.190 nan 0.000 0.428 262 Q N 4.456 124.239 119.800 -0.028 0.000 2.325 262 Q HA 0.573 5.013 4.340 0.166 0.000 0.262 262 Q C -0.725 175.275 176.000 -0.000 0.000 0.968 262 Q CA -0.360 55.433 55.803 -0.016 0.000 0.877 262 Q CB 2.098 30.816 28.738 -0.033 0.000 1.253 262 Q HN 0.801 nan 8.270 nan 0.000 0.448 263 H N 1.033 120.045 119.070 -0.096 0.000 2.977 263 H HA 0.128 4.784 4.556 0.166 0.000 0.350 263 H C -0.123 175.178 175.328 -0.045 0.000 1.238 263 H CA -0.425 55.561 56.048 -0.104 0.000 1.124 263 H CB 2.214 31.890 29.762 -0.144 0.000 1.866 263 H HN 0.786 nan 8.280 nan 0.000 0.550 264 E N 1.141 120.996 120.200 -0.575 0.000 2.204 264 E HA -0.047 4.403 4.350 0.166 0.000 0.194 264 E C 1.385 177.992 176.600 0.010 0.000 0.989 264 E CA 1.131 57.375 56.400 -0.260 0.000 0.824 264 E CB -0.234 29.260 29.700 -0.343 0.000 0.756 264 E HN 0.717 nan 8.360 nan 0.000 0.477 265 G N 0.107 109.053 108.800 0.243 0.000 3.042 265 G HA2 0.139 4.199 3.960 0.166 0.000 0.212 265 G HA3 0.139 4.199 3.960 0.166 0.000 0.212 265 G C 0.241 175.235 174.900 0.157 0.000 1.166 265 G CA -0.273 44.967 45.100 0.232 0.000 0.767 265 G HN 0.012 nan 8.290 nan 0.000 0.546 266 L N 0.464 121.767 121.223 0.134 0.000 2.295 266 L HA 0.355 4.795 4.340 0.166 0.000 0.285 266 L C -1.374 175.527 176.870 0.052 0.000 1.035 266 L CA -1.938 52.951 54.840 0.082 0.000 0.806 266 L CB 2.005 44.106 42.059 0.070 0.000 1.214 266 L HN -0.139 nan 8.230 nan 0.000 0.426 267 P HA -0.113 nan 4.420 nan 0.000 0.214 267 P C -0.142 177.170 177.300 0.021 0.000 1.163 267 P CA 1.171 64.287 63.100 0.028 0.000 0.883 267 P CB 0.235 31.951 31.700 0.026 0.000 0.788 268 K N -0.688 119.726 120.400 0.023 0.000 2.270 268 K HA 0.394 4.813 4.320 0.166 0.000 0.255 268 K C -2.637 173.977 176.600 0.024 0.000 0.936 268 K CA -2.610 53.689 56.287 0.020 0.000 0.809 268 K CB 1.007 33.518 32.500 0.019 0.000 1.131 268 K HN -0.230 nan 8.250 nan 0.000 0.427 269 P HA -0.065 nan 4.420 nan 0.000 0.260 269 P C -0.782 176.542 177.300 0.039 0.000 1.185 269 P CA 0.302 63.421 63.100 0.031 0.000 0.763 269 P CB 0.335 32.054 31.700 0.033 0.000 0.776 270 L N 2.837 124.071 121.223 0.019 0.000 2.453 270 L HA 0.310 4.750 4.340 0.166 0.000 0.261 270 L C 0.776 177.617 176.870 -0.049 0.000 1.179 270 L CA 0.343 55.178 54.840 -0.008 0.000 0.813 270 L CB 0.542 42.587 42.059 -0.023 0.000 1.110 270 L HN 0.302 nan 8.230 nan 0.000 0.466 271 T N 2.873 117.371 114.554 -0.093 0.000 2.881 271 T HA 0.561 5.011 4.350 0.166 0.000 0.291 271 T C -0.723 173.875 174.700 -0.170 0.000 0.990 271 T CA -0.465 61.498 62.100 -0.229 0.000 0.976 271 T CB 1.160 69.931 68.868 -0.161 0.000 0.970 271 T HN 0.092 nan 8.240 nan 0.000 0.438 272 L N 3.570 124.661 121.223 -0.220 0.000 2.329 272 L HA 0.670 5.110 4.340 0.166 0.000 0.279 272 L C 0.376 177.230 176.870 -0.028 0.000 1.014 272 L CA -0.486 54.293 54.840 -0.102 0.000 0.814 272 L CB 1.416 43.416 42.059 -0.098 0.000 1.257 272 L HN 0.406 nan 8.230 nan 0.000 0.424 273 R N 1.325 121.861 120.500 0.059 0.000 2.750 273 R HA 0.317 4.756 4.340 0.166 0.000 0.281 273 R C -1.347 175.085 176.300 0.220 0.000 0.972 273 R CA -0.688 55.507 56.100 0.158 0.000 0.912 273 R CB 2.317 32.675 30.300 0.098 0.000 1.187 273 R HN 0.624 nan 8.270 nan 0.000 0.464 274 W N 4.100 125.489 121.300 0.149 0.000 2.318 274 W HA 0.203 4.963 4.660 0.166 0.000 0.362 274 W C -0.719 175.839 176.519 0.065 0.000 0.978 274 W CA 0.284 57.696 57.345 0.112 0.000 1.509 274 W CB 0.614 30.157 29.460 0.138 0.000 1.437 274 W HN 0.659 nan 8.180 nan 0.000 0.361 275 E N 0.000 120.104 120.200 -0.160 0.000 2.725 275 E HA 0.000 4.450 4.350 0.166 0.000 0.291 275 E CA 0.000 56.334 56.400 -0.110 0.000 0.976 275 E CB 0.000 29.689 29.700 -0.018 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440