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 3hae_1_P 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 TLRWEP 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 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.744 174.900 -0.261 0.000 0.946 1 G CA 0.000 45.026 45.100 -0.123 0.000 0.502 2 S N -0.571 114.997 115.700 -0.219 0.000 2.572 2 S HA 0.434 4.904 4.470 0.000 0.000 0.262 2 S C -0.162 174.174 174.600 -0.440 0.000 1.375 2 S CA 0.477 58.565 58.200 -0.187 0.000 0.996 2 S CB 0.198 63.337 63.200 -0.103 0.000 0.892 2 S HN 0.641 nan 8.310 nan 0.000 0.562 3 H N -1.066 118.009 119.070 0.008 0.000 3.017 3 H HA 0.619 5.175 4.556 0.000 0.000 0.346 3 H C -0.697 174.627 175.328 -0.008 0.000 1.286 3 H CA -0.631 55.407 56.048 -0.017 0.000 1.120 3 H CB 1.752 31.468 29.762 -0.076 0.000 1.860 3 H HN 0.660 nan 8.280 nan 0.000 0.542 4 S N 1.137 116.932 115.700 0.159 0.000 2.570 4 S HA 0.597 5.067 4.470 0.000 0.000 0.270 4 S C -1.256 173.429 174.600 0.142 0.000 1.149 4 S CA -0.983 57.293 58.200 0.127 0.000 0.837 4 S CB 1.954 65.216 63.200 0.102 0.000 1.124 4 S HN 0.659 nan 8.310 nan 0.000 0.465 5 M N 2.692 122.383 119.600 0.152 0.000 2.259 5 M HA 0.616 5.096 4.480 0.000 0.000 0.304 5 M C -1.526 174.823 176.300 0.081 0.000 1.019 5 M CA -0.410 54.985 55.300 0.160 0.000 0.922 5 M CB 1.587 34.319 32.600 0.221 0.000 1.600 5 M HN 0.950 nan 8.290 nan 0.000 0.433 6 R N 3.246 123.722 120.500 -0.040 0.000 2.673 6 R HA 0.540 4.880 4.340 0.000 0.000 0.281 6 R C -2.149 173.819 176.300 -0.554 0.000 0.991 6 R CA -0.866 55.060 56.100 -0.289 0.000 0.896 6 R CB 1.469 31.518 30.300 -0.419 0.000 1.201 6 R HN 0.575 nan 8.270 nan 0.000 0.457 7 Y N 1.113 121.029 120.300 -0.640 0.000 2.409 7 Y HA 0.511 5.061 4.550 0.000 0.000 0.339 7 Y C -0.658 174.574 175.900 -1.113 0.000 1.033 7 Y CA -0.840 56.802 58.100 -0.763 0.000 1.094 7 Y CB 1.789 39.766 38.460 -0.805 0.000 1.210 7 Y HN 0.445 nan 8.280 nan 0.000 0.456 8 F N 3.407 123.066 119.950 -0.485 0.000 2.507 8 F HA 0.602 5.129 4.527 0.000 0.000 0.325 8 F C -1.133 174.322 175.800 -0.575 0.000 1.116 8 F CA -1.055 56.726 58.000 -0.365 0.000 0.930 8 F CB 1.142 40.047 39.000 -0.160 0.000 1.146 8 F HN 0.190 nan 8.300 nan 0.000 0.447 9 F N 0.397 120.472 119.950 0.209 0.000 2.551 9 F HA 0.730 5.257 4.527 0.000 0.000 0.316 9 F C -0.242 175.628 175.800 0.115 0.000 1.089 9 F CA -0.892 57.195 58.000 0.146 0.000 0.915 9 F CB 2.550 41.826 39.000 0.460 0.000 1.186 9 F HN 0.224 nan 8.300 nan 0.000 0.456 10 T N 0.930 115.567 114.554 0.137 0.000 2.928 10 T HA 0.498 4.848 4.350 0.000 0.000 0.296 10 T C -0.939 173.857 174.700 0.160 0.000 1.000 10 T CA -0.894 61.265 62.100 0.098 0.000 0.989 10 T CB 1.553 70.430 68.868 0.014 0.000 1.005 10 T HN 0.447 nan 8.240 nan 0.000 0.442 11 S N 1.997 117.814 115.700 0.195 0.000 2.473 11 S HA 0.693 5.163 4.470 0.000 0.000 0.307 11 S C -0.433 174.251 174.600 0.140 0.000 1.094 11 S CA -0.735 57.624 58.200 0.264 0.000 1.070 11 S CB 1.415 64.817 63.200 0.337 0.000 1.019 11 S HN 0.548 nan 8.310 nan 0.000 0.480 12 V N 3.330 123.324 119.914 0.132 0.000 2.407 12 V HA 0.449 4.570 4.120 0.000 0.000 0.291 12 V C 0.242 176.394 176.094 0.096 0.000 1.018 12 V CA -0.872 61.478 62.300 0.084 0.000 0.842 12 V CB 1.668 33.517 31.823 0.043 0.000 0.996 12 V HN 0.983 nan 8.190 nan 0.000 0.426 13 S N 5.218 120.978 115.700 0.101 0.000 2.580 13 S HA 0.555 5.025 4.470 0.000 0.000 0.274 13 S C 0.124 174.762 174.600 0.063 0.000 1.329 13 S CA -0.708 57.552 58.200 0.100 0.000 1.036 13 S CB 0.651 63.932 63.200 0.135 0.000 0.919 13 S HN 0.900 nan 8.310 nan 0.000 0.515 14 R N 0.329 120.863 120.500 0.057 0.000 2.718 14 R HA 0.379 4.719 4.340 0.000 0.000 0.266 14 R C -3.449 172.873 176.300 0.036 0.000 1.776 14 R CA -1.645 54.476 56.100 0.035 0.000 1.567 14 R CB 0.011 30.328 30.300 0.028 0.000 1.336 14 R HN 0.355 nan 8.270 nan 0.000 0.619 15 P HA 0.106 nan 4.420 nan 0.000 0.268 15 P C 0.881 178.196 177.300 0.025 0.000 1.204 15 P CA 1.457 64.579 63.100 0.037 0.000 0.768 15 P CB 1.154 32.881 31.700 0.045 0.000 0.842 16 G N 2.333 111.147 108.800 0.023 0.000 2.956 16 G HA2 -0.230 3.730 3.960 0.000 0.000 0.210 16 G HA3 -0.230 3.730 3.960 0.000 0.000 0.210 16 G C 0.486 175.396 174.900 0.017 0.000 1.316 16 G CA -0.328 44.782 45.100 0.017 0.000 0.819 16 G HN 0.566 nan 8.290 nan 0.000 0.544 17 R N 1.086 121.597 120.500 0.018 0.000 2.783 17 R HA 0.510 4.850 4.340 0.000 0.000 0.276 17 R C 1.864 178.179 176.300 0.025 0.000 1.223 17 R CA 0.272 56.383 56.100 0.019 0.000 1.173 17 R CB -0.269 30.042 30.300 0.019 0.000 1.157 17 R HN 0.543 nan 8.270 nan 0.000 0.600 18 G N 0.485 109.301 108.800 0.026 0.000 2.226 18 G HA2 -0.161 3.799 3.960 0.000 0.000 0.166 18 G HA3 -0.161 3.799 3.960 0.000 0.000 0.166 18 G C -0.467 174.458 174.900 0.042 0.000 1.629 18 G CA 0.298 45.417 45.100 0.032 0.000 1.008 18 G HN 0.526 nan 8.290 nan 0.000 0.410 19 E N 0.730 120.960 120.200 0.051 0.000 2.280 19 E HA 0.440 4.790 4.350 0.000 0.000 0.261 19 E C -2.368 174.282 176.600 0.083 0.000 1.088 19 E CA -1.606 54.833 56.400 0.065 0.000 0.915 19 E CB 0.206 29.946 29.700 0.067 0.000 1.141 19 E HN 0.144 nan 8.360 nan 0.000 0.433 20 P HA 0.030 nan 4.420 nan 0.000 0.267 20 P C -0.782 176.618 177.300 0.166 0.000 1.200 20 P CA -0.200 62.980 63.100 0.132 0.000 0.772 20 P CB 0.441 32.237 31.700 0.160 0.000 0.855 21 R N 3.035 123.623 120.500 0.147 0.000 2.370 21 R HA 0.274 4.614 4.340 0.000 0.000 0.309 21 R C -1.331 175.120 176.300 0.251 0.000 1.059 21 R CA 0.161 56.351 56.100 0.149 0.000 0.981 21 R CB -0.938 29.410 30.300 0.079 0.000 0.972 21 R HN 0.352 nan 8.270 nan 0.000 0.437 22 F N 6.834 126.865 119.950 0.136 0.000 2.426 22 F HA 0.524 5.051 4.527 0.000 0.000 0.348 22 F C -0.998 174.928 175.800 0.210 0.000 1.124 22 F CA -1.042 57.091 58.000 0.223 0.000 1.008 22 F CB 0.902 40.088 39.000 0.310 0.000 1.139 22 F HN 0.345 nan 8.300 nan 0.000 0.452 23 I N 5.863 126.163 120.570 -0.450 0.000 2.465 23 I HA 0.647 4.817 4.170 0.000 0.000 0.291 23 I C -0.598 175.196 176.117 -0.539 0.000 1.014 23 I CA -0.770 60.313 61.300 -0.362 0.000 1.093 23 I CB 1.361 39.259 38.000 -0.170 0.000 1.267 23 I HN 0.736 nan 8.210 nan 0.000 0.431 24 A N 6.239 128.878 122.820 -0.302 0.000 2.414 24 A HA 0.869 5.189 4.320 0.000 0.000 0.306 24 A C -0.824 176.685 177.584 -0.124 0.000 1.054 24 A CA -0.567 51.334 52.037 -0.226 0.000 0.724 24 A CB 2.220 21.235 19.000 0.024 0.000 1.267 24 A HN 0.652 nan 8.150 nan 0.000 0.418 25 V N -0.572 119.252 119.914 -0.151 0.000 2.971 25 V HA 0.985 5.105 4.120 0.000 0.000 0.309 25 V C -0.066 175.986 176.094 -0.070 0.000 1.130 25 V CA 0.029 62.265 62.300 -0.106 0.000 0.964 25 V CB 1.538 33.331 31.823 -0.049 0.000 1.029 25 V HN 1.629 nan 8.190 nan 0.000 0.427 26 G N 2.150 110.751 108.800 -0.332 0.000 2.452 26 G HA2 0.722 4.682 3.960 0.000 0.000 0.324 26 G HA3 0.722 4.682 3.960 0.000 0.000 0.324 26 G C -1.946 172.567 174.900 -0.644 0.000 1.214 26 G CA -0.684 44.029 45.100 -0.646 0.000 0.947 26 G HN 0.747 nan 8.290 nan 0.000 0.478 27 Y N -0.144 120.060 120.300 -0.159 0.000 2.536 27 Y HA 0.577 5.127 4.550 0.000 0.000 0.347 27 Y C -0.130 175.993 175.900 0.372 0.000 1.000 27 Y CA -0.761 57.464 58.100 0.209 0.000 1.051 27 Y CB 2.953 41.547 38.460 0.222 0.000 1.259 27 Y HN 0.376 nan 8.280 nan 0.000 0.468 28 V N 3.447 123.708 119.914 0.577 0.000 2.444 28 V HA 0.270 4.390 4.120 0.000 0.000 0.294 28 V C -0.306 175.997 176.094 0.349 0.000 1.022 28 V CA -0.935 61.571 62.300 0.345 0.000 0.850 28 V CB 1.072 32.999 31.823 0.174 0.000 0.992 28 V HN 0.984 nan 8.190 nan 0.000 0.426 29 D N 3.070 123.628 120.400 0.264 0.000 3.910 29 D HA -0.272 4.368 4.640 0.000 0.000 0.153 29 D C 0.580 177.038 176.300 0.262 0.000 0.802 29 D CA 2.060 56.190 54.000 0.216 0.000 1.009 29 D CB -0.230 40.707 40.800 0.228 0.000 0.453 29 D HN 0.739 nan 8.370 nan 0.000 0.422 30 D N 0.767 121.352 120.400 0.308 0.000 2.424 30 D HA 0.127 4.767 4.640 0.000 0.000 0.220 30 D C -0.294 176.377 176.300 0.618 0.000 1.150 30 D CA 0.292 54.513 54.000 0.369 0.000 0.831 30 D CB 0.442 41.368 40.800 0.210 0.000 0.981 30 D HN 0.086 nan 8.370 nan 0.000 0.500 31 T N 0.975 115.900 114.554 0.618 0.000 2.786 31 T HA 0.152 4.502 4.350 0.000 0.000 0.283 31 T C 0.015 174.882 174.700 0.278 0.000 0.992 31 T CA -0.539 61.847 62.100 0.477 0.000 0.954 31 T CB 2.647 71.790 68.868 0.459 0.000 0.934 31 T HN -0.041 nan 8.240 nan 0.000 0.440 32 Q N 2.529 122.230 119.800 -0.165 0.000 2.332 32 Q HA 0.281 4.621 4.340 0.000 0.000 0.263 32 Q C -0.288 175.570 176.000 -0.237 0.000 0.979 32 Q CA -0.063 55.281 55.803 -0.764 0.000 0.885 32 Q CB 0.332 28.592 28.738 -0.797 0.000 1.218 32 Q HN 0.851 nan 8.270 nan 0.000 0.405 33 F N 1.814 121.548 119.950 -0.360 0.000 2.880 33 F HA 0.304 4.831 4.527 0.000 0.000 0.346 33 F C -0.735 174.932 175.800 -0.223 0.000 1.054 33 F CA -0.540 57.239 58.000 -0.367 0.000 1.151 33 F CB 0.423 39.080 39.000 -0.571 0.000 1.066 33 F HN 0.150 nan 8.300 nan 0.000 0.566 34 V N 0.743 120.192 119.914 -0.775 0.000 2.925 34 V HA 0.814 4.934 4.120 0.000 0.000 0.311 34 V C -0.661 175.291 176.094 -0.236 0.000 1.104 34 V CA -1.164 60.949 62.300 -0.311 0.000 0.954 34 V CB 1.745 33.444 31.823 -0.208 0.000 1.022 34 V HN 0.540 nan 8.190 nan 0.000 0.427 35 R N 2.137 122.609 120.500 -0.046 0.000 2.836 35 R HA 0.912 5.252 4.340 0.000 0.000 0.269 35 R C -2.013 174.386 176.300 0.165 0.000 1.010 35 R CA -0.704 55.391 56.100 -0.009 0.000 0.930 35 R CB 2.388 32.653 30.300 -0.057 0.000 1.218 35 R HN 0.893 nan 8.270 nan 0.000 0.473 36 F N 1.339 121.279 119.950 -0.017 0.000 2.622 36 F HA 0.368 4.895 4.527 0.000 0.000 0.318 36 F C -2.065 173.752 175.800 0.028 0.000 1.135 36 F CA -0.652 57.378 58.000 0.049 0.000 1.015 36 F CB 2.390 41.469 39.000 0.133 0.000 1.275 36 F HN 0.729 nan 8.300 nan 0.000 0.457 37 D N 3.109 123.099 120.400 -0.684 0.000 2.542 37 D HA 0.199 4.839 4.640 0.000 0.000 0.252 37 D C 0.720 176.652 176.300 -0.614 0.000 1.222 37 D CA 0.210 53.935 54.000 -0.459 0.000 0.895 37 D CB 2.100 42.752 40.800 -0.246 0.000 1.207 37 D HN 0.571 nan 8.370 nan 0.000 0.558 38 S N 2.740 118.247 115.700 -0.322 0.000 2.402 38 S HA -0.225 4.245 4.470 0.000 0.000 0.233 38 S C 1.055 175.594 174.600 -0.103 0.000 1.030 38 S CA 1.138 59.266 58.200 -0.120 0.000 1.003 38 S CB 0.015 63.327 63.200 0.186 0.000 0.813 38 S HN 0.397 nan 8.310 nan 0.000 0.477 39 D N 1.924 122.266 120.400 -0.098 0.000 2.348 39 D HA 0.438 5.078 4.640 0.000 0.000 0.211 39 D C 0.854 177.103 176.300 -0.085 0.000 0.998 39 D CA 0.698 54.660 54.000 -0.063 0.000 0.873 39 D CB -0.022 40.755 40.800 -0.039 0.000 0.925 39 D HN 0.641 nan 8.370 nan 0.000 0.524 40 A N 0.196 122.932 122.820 -0.140 0.000 2.332 40 A HA 0.552 4.872 4.320 0.000 0.000 0.258 40 A C 1.575 179.104 177.584 -0.090 0.000 1.087 40 A CA 0.277 52.242 52.037 -0.119 0.000 0.802 40 A CB 0.592 19.502 19.000 -0.150 0.000 1.042 40 A HN 0.129 nan 8.150 nan 0.000 0.489 41 A N 0.684 123.468 122.820 -0.061 0.000 1.902 41 A HA -0.068 4.252 4.320 0.000 0.000 0.217 41 A C 2.421 179.991 177.584 -0.023 0.000 1.181 41 A CA 2.415 54.431 52.037 -0.036 0.000 0.623 41 A CB -1.072 17.910 19.000 -0.029 0.000 0.818 41 A HN 1.718 nan 8.150 nan 0.000 0.443 42 S N -1.920 113.763 115.700 -0.028 0.000 2.453 42 S HA -0.121 4.349 4.470 0.000 0.000 0.231 42 S C 0.816 175.443 174.600 0.044 0.000 1.005 42 S CA 1.169 59.370 58.200 0.002 0.000 0.949 42 S CB -0.271 62.927 63.200 -0.005 0.000 0.774 42 S HN 0.499 nan 8.310 nan 0.000 0.510 43 Q N 0.472 120.294 119.800 0.035 0.000 2.457 43 Q HA -0.133 4.207 4.340 0.000 0.000 0.283 43 Q C -0.715 175.485 176.000 0.333 0.000 1.234 43 Q CA 1.010 56.909 55.803 0.159 0.000 0.877 43 Q CB -1.361 27.466 28.738 0.149 0.000 1.250 43 Q HN 0.673 nan 8.270 nan 0.000 0.481 44 R N -0.469 120.217 120.500 0.310 0.000 2.795 44 R HA 0.524 4.864 4.340 0.000 0.000 0.275 44 R C 0.149 176.747 176.300 0.496 0.000 0.981 44 R CA -1.371 54.941 56.100 0.352 0.000 0.917 44 R CB 0.703 31.119 30.300 0.193 0.000 1.202 44 R HN 0.124 nan 8.270 nan 0.000 0.469 45 M N 1.962 121.836 119.600 0.456 0.000 2.227 45 M HA 0.097 4.577 4.480 0.000 0.000 0.349 45 M C -0.506 176.055 176.300 0.434 0.000 1.443 45 M CA 0.923 56.494 55.300 0.452 0.000 1.110 45 M CB 0.162 32.967 32.600 0.341 0.000 1.773 45 M HN 0.357 nan 8.290 nan 0.000 0.463 46 E N 6.945 127.314 120.200 0.282 0.000 2.195 46 E HA 0.511 4.861 4.350 0.000 0.000 0.271 46 E C -2.463 174.173 176.600 0.060 0.000 0.923 46 E CA -2.087 54.341 56.400 0.047 0.000 0.790 46 E CB 1.068 30.758 29.700 -0.017 0.000 1.155 46 E HN 0.480 nan 8.360 nan 0.000 0.402 47 P HA 0.115 nan 4.420 nan 0.000 0.272 47 P C -0.222 177.030 177.300 -0.080 0.000 1.223 47 P CA -0.231 62.846 63.100 -0.039 0.000 0.784 47 P CB 0.956 32.513 31.700 -0.239 0.000 0.923 48 R N -0.084 120.360 120.500 -0.094 0.000 2.504 48 R HA 0.473 4.813 4.340 0.000 0.000 0.396 48 R C -0.206 175.993 176.300 -0.168 0.000 0.896 48 R CA -0.160 55.860 56.100 -0.133 0.000 1.152 48 R CB 0.893 31.107 30.300 -0.144 0.000 1.681 48 R HN 0.575 nan 8.270 nan 0.000 0.537 49 A N 0.885 123.544 122.820 -0.268 0.000 2.475 49 A HA 0.646 4.966 4.320 0.000 0.000 0.301 49 A C -2.270 175.047 177.584 -0.446 0.000 1.059 49 A CA -1.282 50.522 52.037 -0.388 0.000 0.710 49 A CB 1.958 20.580 19.000 -0.631 0.000 1.288 49 A HN -0.211 nan 8.150 nan 0.000 0.408 50 P HA -0.154 nan 4.420 nan 0.000 0.215 50 P C 1.387 178.638 177.300 -0.083 0.000 1.157 50 P CA 1.851 64.893 63.100 -0.097 0.000 0.868 50 P CB -0.135 31.590 31.700 0.041 0.000 0.788 51 W N -0.824 120.496 121.300 0.033 0.000 2.721 51 W HA 0.066 4.726 4.660 0.000 0.000 0.245 51 W C 1.235 177.785 176.519 0.052 0.000 1.276 51 W CA -0.043 57.321 57.345 0.031 0.000 1.342 51 W CB -1.317 28.146 29.460 0.004 0.000 1.135 51 W HN -0.058 nan 8.180 nan 0.000 0.654 52 I N 1.612 121.970 120.570 -0.354 0.000 3.030 52 I HA -0.054 4.116 4.170 0.000 0.000 0.270 52 I C 2.232 178.472 176.117 0.204 0.000 1.211 52 I CA 1.173 62.414 61.300 -0.098 0.000 1.479 52 I CB -0.209 37.667 38.000 -0.205 0.000 1.105 52 I HN -0.156 nan 8.210 nan 0.000 0.447 53 E N 0.069 120.335 120.200 0.109 0.000 2.153 53 E HA -0.310 4.040 4.350 0.000 0.000 0.194 53 E C 1.936 178.642 176.600 0.177 0.000 0.988 53 E CA 1.060 57.527 56.400 0.111 0.000 0.811 53 E CB -0.221 29.468 29.700 -0.017 0.000 0.746 53 E HN 0.605 nan 8.360 nan 0.000 0.466 54 Q N 1.156 121.054 119.800 0.163 0.000 2.308 54 Q HA -0.168 4.172 4.340 0.000 0.000 0.209 54 Q C 0.104 176.215 176.000 0.184 0.000 0.985 54 Q CA 0.831 56.728 55.803 0.157 0.000 0.881 54 Q CB 0.160 28.990 28.738 0.154 0.000 0.917 54 Q HN 0.131 nan 8.270 nan 0.000 0.443 55 E N 0.638 120.973 120.200 0.225 0.000 2.383 55 E HA 0.147 4.497 4.350 0.000 0.000 0.264 55 E C -0.045 176.768 176.600 0.355 0.000 1.050 55 E CA 0.428 56.915 56.400 0.144 0.000 0.896 55 E CB 0.888 30.382 29.700 -0.343 0.000 0.982 55 E HN 0.378 nan 8.360 nan 0.000 0.424 56 G N 2.174 111.133 108.800 0.265 0.000 2.580 56 G HA2 0.159 4.119 3.960 0.000 0.000 0.278 56 G HA3 0.159 4.119 3.960 0.000 0.000 0.278 56 G C -1.469 173.669 174.900 0.396 0.000 1.212 56 G CA -0.899 44.373 45.100 0.288 0.000 0.939 56 G HN 0.308 nan 8.290 nan 0.000 0.513 57 P HA -0.081 nan 4.420 nan 0.000 0.220 57 P C 0.956 178.431 177.300 0.291 0.000 1.148 57 P CA 1.137 64.439 63.100 0.336 0.000 0.803 57 P CB 0.298 32.120 31.700 0.204 0.000 0.782 58 E N -0.543 119.789 120.200 0.219 0.000 2.077 58 E HA -0.211 4.139 4.350 0.000 0.000 0.193 58 E C 2.183 178.868 176.600 0.140 0.000 0.989 58 E CA 1.054 57.550 56.400 0.160 0.000 0.800 58 E CB -1.450 28.331 29.700 0.136 0.000 0.746 58 E HN 0.361 nan 8.360 nan 0.000 0.452 59 Y N -0.162 120.136 120.300 -0.003 0.000 2.114 59 Y HA -0.276 4.274 4.550 0.000 0.000 0.284 59 Y C 1.694 177.388 175.900 -0.344 0.000 1.143 59 Y CA 1.701 59.674 58.100 -0.212 0.000 1.135 59 Y CB -0.283 38.005 38.460 -0.286 0.000 0.980 59 Y HN 0.035 nan 8.280 nan 0.000 0.499 60 W N 1.007 122.485 121.300 0.296 0.000 2.335 60 W HA -0.212 4.448 4.660 0.000 0.000 0.311 60 W C 2.296 178.842 176.519 0.046 0.000 1.213 60 W CA 1.314 58.759 57.345 0.167 0.000 1.274 60 W CB -0.703 28.865 29.460 0.181 0.000 1.148 60 W HN 0.078 nan 8.180 nan 0.000 0.498 61 D N -0.389 120.144 120.400 0.222 0.000 2.116 61 D HA -0.158 4.482 4.640 0.000 0.000 0.193 61 D C 2.361 178.664 176.300 0.004 0.000 0.998 61 D CA 1.993 56.059 54.000 0.110 0.000 0.836 61 D CB -1.118 39.741 40.800 0.097 0.000 0.951 61 D HN 0.227 nan 8.370 nan 0.000 0.449 62 G N 0.960 109.723 108.800 -0.063 0.000 2.433 62 G HA2 -0.229 3.731 3.960 0.000 0.000 0.216 62 G HA3 -0.229 3.731 3.960 0.000 0.000 0.216 62 G C 1.513 176.276 174.900 -0.229 0.000 1.186 62 G CA 0.513 45.530 45.100 -0.139 0.000 0.779 62 G HN 0.168 nan 8.290 nan 0.000 0.543 63 E N 0.635 120.612 120.200 -0.372 0.000 2.110 63 E HA -0.096 4.254 4.350 0.000 0.000 0.193 63 E C 2.792 179.246 176.600 -0.243 0.000 0.988 63 E CA 1.429 57.581 56.400 -0.413 0.000 0.804 63 E CB -0.890 28.411 29.700 -0.665 0.000 0.745 63 E HN 0.369 nan 8.360 nan 0.000 0.458 64 T N 1.491 115.977 114.554 -0.114 0.000 2.699 64 T HA -0.167 4.183 4.350 0.000 0.000 0.268 64 T C 1.989 176.591 174.700 -0.165 0.000 1.036 64 T CA 1.448 63.499 62.100 -0.081 0.000 1.147 64 T CB -0.138 68.762 68.868 0.054 0.000 0.862 64 T HN 0.156 nan 8.240 nan 0.000 0.446 65 R N 0.853 121.277 120.500 -0.127 0.000 2.066 65 R HA 0.040 4.380 4.340 0.000 0.000 0.232 65 R C 2.674 178.882 176.300 -0.155 0.000 1.131 65 R CA 1.062 57.091 56.100 -0.118 0.000 0.955 65 R CB -0.089 30.163 30.300 -0.080 0.000 0.851 65 R HN 0.369 nan 8.270 nan 0.000 0.432 66 K N 0.256 120.553 120.400 -0.172 0.000 2.057 66 K HA -0.090 4.230 4.320 0.000 0.000 0.206 66 K C 2.115 178.603 176.600 -0.186 0.000 1.050 66 K CA 1.105 57.306 56.287 -0.143 0.000 0.935 66 K CB -0.400 32.011 32.500 -0.149 0.000 0.715 66 K HN 0.038 nan 8.250 nan 0.000 0.439 67 V N 2.225 121.931 119.914 -0.347 0.000 2.407 67 V HA -0.246 3.874 4.120 0.000 0.000 0.248 67 V C 1.988 177.796 176.094 -0.477 0.000 1.055 67 V CA 1.741 63.779 62.300 -0.437 0.000 1.049 67 V CB -0.241 31.312 31.823 -0.450 0.000 0.662 67 V HN 0.283 nan 8.190 nan 0.000 0.455 68 K N -0.181 119.938 120.400 -0.470 0.000 2.097 68 K HA -0.117 4.203 4.320 0.000 0.000 0.206 68 K C 2.226 178.652 176.600 -0.291 0.000 1.049 68 K CA 1.416 57.477 56.287 -0.376 0.000 0.933 68 K CB -0.388 31.977 32.500 -0.224 0.000 0.717 68 K HN 0.552 nan 8.250 nan 0.000 0.442 69 A N 1.010 123.704 122.820 -0.210 0.000 1.902 69 A HA -0.190 4.130 4.320 0.000 0.000 0.217 69 A C 1.691 179.124 177.584 -0.251 0.000 1.181 69 A CA 1.536 53.464 52.037 -0.181 0.000 0.623 69 A CB -0.715 18.207 19.000 -0.129 0.000 0.818 69 A HN 0.262 nan 8.150 nan 0.000 0.443 70 H N -0.477 118.318 119.070 -0.458 0.000 2.289 70 H HA -0.114 4.442 4.556 0.000 0.000 0.296 70 H C 2.648 177.461 175.328 -0.858 0.000 1.091 70 H CA 1.722 57.389 56.048 -0.634 0.000 1.274 70 H CB -0.481 28.890 29.762 -0.652 0.000 1.364 70 H HN 0.494 nan 8.280 nan 0.000 0.490 71 S N -0.171 114.939 115.700 -0.983 0.000 2.359 71 S HA -0.305 4.165 4.470 0.000 0.000 0.223 71 S C 2.176 176.503 174.600 -0.455 0.000 1.039 71 S CA 2.021 59.494 58.200 -1.211 0.000 1.042 71 S CB -0.205 62.416 63.200 -0.965 0.000 0.915 71 S HN 0.531 nan 8.310 nan 0.000 0.439 72 Q N -0.317 119.300 119.800 -0.306 0.000 2.311 72 Q HA 0.002 4.342 4.340 0.000 0.000 0.203 72 Q C 1.888 177.820 176.000 -0.113 0.000 0.954 72 Q CA 1.583 57.296 55.803 -0.150 0.000 0.885 72 Q CB -0.319 28.353 28.738 -0.109 0.000 0.963 72 Q HN 0.592 nan 8.270 nan 0.000 0.471 73 T N -0.641 113.811 114.554 -0.171 0.000 2.674 73 T HA -0.163 4.187 4.350 0.000 0.000 0.265 73 T C 1.167 175.906 174.700 0.063 0.000 1.039 73 T CA 1.679 63.722 62.100 -0.096 0.000 1.150 73 T CB -0.470 68.293 68.868 -0.175 0.000 0.864 73 T HN 0.530 nan 8.240 nan 0.000 0.427 74 H N 0.331 119.401 119.070 -0.000 0.000 2.387 74 H HA -0.028 4.528 4.556 0.000 0.000 0.299 74 H C 2.751 178.122 175.328 0.073 0.000 1.099 74 H CA 0.811 56.919 56.048 0.099 0.000 1.315 74 H CB 0.092 29.955 29.762 0.168 0.000 1.380 74 H HN 0.012 nan 8.280 nan 0.000 0.513 75 R N 1.291 121.880 120.500 0.149 0.000 2.096 75 R HA -0.112 4.228 4.340 0.000 0.000 0.235 75 R C 2.065 178.397 176.300 0.055 0.000 1.127 75 R CA 1.160 57.316 56.100 0.093 0.000 0.968 75 R CB -0.472 29.858 30.300 0.051 0.000 0.861 75 R HN 0.213 nan 8.270 nan 0.000 0.440 76 V N 1.471 121.405 119.914 0.034 0.000 2.453 76 V HA -0.182 3.938 4.120 0.000 0.000 0.247 76 V C 1.807 177.895 176.094 -0.011 0.000 1.048 76 V CA 1.900 64.199 62.300 -0.001 0.000 1.049 76 V CB -0.465 31.349 31.823 -0.016 0.000 0.672 76 V HN 0.247 nan 8.190 nan 0.000 0.457 77 D N 0.322 120.750 120.400 0.047 0.000 2.104 77 D HA -0.175 4.465 4.640 0.000 0.000 0.194 77 D C 2.118 178.389 176.300 -0.049 0.000 0.994 77 D CA 1.331 55.352 54.000 0.035 0.000 0.830 77 D CB -0.378 40.559 40.800 0.227 0.000 0.959 77 D HN 0.304 nan 8.370 nan 0.000 0.452 78 L N 0.521 121.754 121.223 0.016 0.000 2.043 78 L HA -0.164 4.176 4.340 0.000 0.000 0.212 78 L C 2.546 179.375 176.870 -0.069 0.000 1.075 78 L CA 1.769 56.611 54.840 0.003 0.000 0.752 78 L CB -0.695 41.417 42.059 0.090 0.000 0.891 78 L HN 0.116 nan 8.230 nan 0.000 0.432 79 G N -1.345 107.417 108.800 -0.064 0.000 2.421 79 G HA2 -0.245 3.716 3.960 0.000 0.000 0.216 79 G HA3 -0.245 3.716 3.960 0.000 0.000 0.216 79 G C 1.540 176.321 174.900 -0.199 0.000 1.171 79 G CA 1.239 46.281 45.100 -0.097 0.000 0.775 79 G HN 0.341 nan 8.290 nan 0.000 0.543 80 T N 1.473 115.869 114.554 -0.263 0.000 2.720 80 T HA -0.094 4.256 4.350 0.000 0.000 0.268 80 T C 2.415 176.708 174.700 -0.678 0.000 1.037 80 T CA 1.163 62.972 62.100 -0.484 0.000 1.144 80 T CB -0.206 68.374 68.868 -0.479 0.000 0.864 80 T HN 0.153 nan 8.240 nan 0.000 0.444 81 L N 0.219 121.135 121.223 -0.510 0.000 2.044 81 L HA 0.021 4.361 4.340 0.000 0.000 0.205 81 L C 2.897 179.604 176.870 -0.271 0.000 1.075 81 L CA 1.135 55.662 54.840 -0.522 0.000 0.747 81 L CB -0.490 41.009 42.059 -0.933 0.000 0.903 81 L HN 0.100 nan 8.230 nan 0.000 0.435 82 R N 0.259 120.629 120.500 -0.217 0.000 2.119 82 R HA -0.212 4.128 4.340 0.000 0.000 0.246 82 R C 2.118 178.385 176.300 -0.055 0.000 1.146 82 R CA 1.807 57.844 56.100 -0.106 0.000 0.962 82 R CB -0.593 29.653 30.300 -0.089 0.000 0.863 82 R HN 0.472 nan 8.270 nan 0.000 0.442 83 G N -0.273 108.448 108.800 -0.132 0.000 2.484 83 G HA2 -0.270 3.690 3.960 0.000 0.000 0.215 83 G HA3 -0.270 3.690 3.960 0.000 0.000 0.215 83 G C 0.986 175.874 174.900 -0.019 0.000 1.219 83 G CA 0.722 45.760 45.100 -0.103 0.000 0.791 83 G HN 0.317 nan 8.290 nan 0.000 0.550 84 Y N -0.173 120.034 120.300 -0.156 0.000 2.298 84 Y HA -0.071 4.480 4.550 0.000 0.000 0.287 84 Y C 1.775 177.496 175.900 -0.299 0.000 1.164 84 Y CA 0.145 58.090 58.100 -0.259 0.000 1.229 84 Y CB -0.630 37.590 38.460 -0.401 0.000 0.977 84 Y HN 0.309 nan 8.280 nan 0.000 0.538 85 Y N 1.030 121.387 120.300 0.095 0.000 2.625 85 Y HA 0.156 4.706 4.550 0.000 0.000 0.285 85 Y C 0.410 176.339 175.900 0.050 0.000 1.168 85 Y CA -1.056 57.091 58.100 0.078 0.000 1.250 85 Y CB -1.021 37.502 38.460 0.106 0.000 1.130 85 Y HN 0.228 nan 8.280 nan 0.000 0.526 86 N N 0.728 119.509 118.700 0.134 0.000 2.759 86 N HA -0.286 4.454 4.740 0.000 0.000 0.277 86 N C -0.771 174.796 175.510 0.095 0.000 0.982 86 N CA 0.610 53.713 53.050 0.089 0.000 0.833 86 N CB -1.064 37.461 38.487 0.064 0.000 0.927 86 N HN 0.564 nan 8.380 nan 0.000 0.573 87 Q N 0.231 120.083 119.800 0.087 0.000 2.257 87 Q HA 0.439 4.779 4.340 0.000 0.000 0.262 87 Q C 0.356 176.397 176.000 0.068 0.000 0.997 87 Q CA -0.864 54.988 55.803 0.082 0.000 0.873 87 Q CB 1.505 30.274 28.738 0.052 0.000 1.312 87 Q HN 0.534 nan 8.270 nan 0.000 0.450 88 S N -0.046 115.706 115.700 0.088 0.000 2.603 88 S HA 0.011 4.481 4.470 0.000 0.000 0.268 88 S C 0.813 175.466 174.600 0.088 0.000 1.317 88 S CA -0.461 57.782 58.200 0.073 0.000 1.012 88 S CB 0.712 63.951 63.200 0.065 0.000 0.926 88 S HN 0.781 nan 8.310 nan 0.000 0.539 89 E N 1.048 121.286 120.200 0.063 0.000 2.516 89 E HA 0.003 4.353 4.350 0.000 0.000 0.199 89 E C 1.551 178.196 176.600 0.076 0.000 1.069 89 E CA 0.692 57.132 56.400 0.067 0.000 0.876 89 E CB -0.407 29.319 29.700 0.043 0.000 0.843 89 E HN 0.727 nan 8.360 nan 0.000 0.530 90 A N 2.104 124.968 122.820 0.073 0.000 1.872 90 A HA 0.115 4.436 4.320 0.000 0.000 0.214 90 A C 1.661 179.276 177.584 0.052 0.000 1.187 90 A CA 0.976 53.045 52.037 0.054 0.000 0.614 90 A CB -0.793 18.231 19.000 0.041 0.000 0.826 90 A HN 0.334 nan 8.150 nan 0.000 0.442 91 G N -0.591 108.257 108.800 0.081 0.000 2.569 91 G HA2 0.393 4.353 3.960 0.000 0.000 0.249 91 G HA3 0.393 4.353 3.960 0.000 0.000 0.249 91 G C 0.037 174.909 174.900 -0.047 0.000 1.216 91 G CA 0.498 45.589 45.100 -0.014 0.000 0.845 91 G HN 0.361 nan 8.290 nan 0.000 0.568 92 S N 0.072 115.646 115.700 -0.209 0.000 2.525 92 S HA 0.515 4.985 4.470 0.000 0.000 0.278 92 S C -0.459 173.881 174.600 -0.433 0.000 1.234 92 S CA -0.704 57.390 58.200 -0.176 0.000 1.058 92 S CB 0.232 63.361 63.200 -0.119 0.000 0.983 92 S HN 0.588 nan 8.310 nan 0.000 0.495 93 H N 1.611 120.675 119.070 -0.010 0.000 2.980 93 H HA 0.421 4.977 4.556 0.000 0.000 0.367 93 H C -0.883 174.426 175.328 -0.032 0.000 1.206 93 H CA -0.597 55.417 56.048 -0.057 0.000 1.126 93 H CB 2.009 31.785 29.762 0.023 0.000 1.838 93 H HN 0.513 nan 8.280 nan 0.000 0.552 94 T N 1.937 116.497 114.554 0.009 0.000 2.824 94 T HA 0.349 4.699 4.350 0.000 0.000 0.282 94 T C -0.150 174.565 174.700 0.024 0.000 0.993 94 T CA -0.578 61.525 62.100 0.005 0.000 0.967 94 T CB 1.734 70.572 68.868 -0.050 0.000 0.960 94 T HN 0.145 nan 8.240 nan 0.000 0.441 95 V N 3.707 123.628 119.914 0.012 0.000 2.547 95 V HA 0.521 4.641 4.120 0.000 0.000 0.299 95 V C -0.382 175.583 176.094 -0.216 0.000 1.040 95 V CA -0.647 61.566 62.300 -0.145 0.000 0.913 95 V CB 1.871 33.537 31.823 -0.262 0.000 0.992 95 V HN 0.830 nan 8.190 nan 0.000 0.449 96 Q N 3.359 122.995 119.800 -0.273 0.000 2.347 96 Q HA 0.629 4.969 4.340 0.000 0.000 0.271 96 Q C -0.924 175.003 176.000 -0.123 0.000 1.064 96 Q CA -0.700 55.041 55.803 -0.103 0.000 0.800 96 Q CB 3.213 31.948 28.738 -0.004 0.000 1.304 96 Q HN 0.637 nan 8.270 nan 0.000 0.438 97 R N 2.523 123.121 120.500 0.163 0.000 2.628 97 R HA 0.644 4.985 4.340 0.000 0.000 0.288 97 R C -1.635 174.893 176.300 0.380 0.000 0.980 97 R CA -0.575 55.719 56.100 0.322 0.000 0.891 97 R CB 1.579 32.255 30.300 0.626 0.000 1.188 97 R HN 0.581 nan 8.270 nan 0.000 0.450 98 M N 5.395 125.133 119.600 0.230 0.000 2.324 98 M HA 0.315 4.795 4.480 0.000 0.000 0.288 98 M C -2.114 174.261 176.300 0.126 0.000 1.097 98 M CA -0.612 54.711 55.300 0.038 0.000 0.928 98 M CB 1.825 34.411 32.600 -0.023 0.000 1.648 98 M HN 0.745 nan 8.290 nan 0.000 0.460 99 Y N 1.838 122.194 120.300 0.094 0.000 2.655 99 Y HA 0.959 5.509 4.550 0.000 0.000 0.336 99 Y C -0.380 175.668 175.900 0.248 0.000 1.154 99 Y CA -0.328 57.923 58.100 0.251 0.000 1.055 99 Y CB 1.187 39.907 38.460 0.434 0.000 1.295 99 Y HN 0.932 nan 8.280 nan 0.000 0.465 100 G N -0.721 108.456 108.800 0.628 0.000 2.344 100 G HA2 0.460 4.420 3.960 0.000 0.000 0.282 100 G HA3 0.460 4.420 3.960 0.000 0.000 0.282 100 G C -1.694 173.535 174.900 0.549 0.000 1.281 100 G CA -0.416 44.989 45.100 0.509 0.000 0.877 100 G HN 1.741 nan 8.290 nan 0.000 0.494 101 c N -0.794 118.056 118.600 0.417 0.000 2.985 101 c HA 0.857 5.427 4.570 0.000 0.000 0.314 101 c C -1.386 172.838 174.090 0.224 0.000 1.215 101 c CA -1.246 55.291 56.329 0.347 0.000 1.414 101 c CB 1.597 44.315 42.510 0.347 0.000 1.842 101 c HN 0.787 nan 8.230 nan 0.000 0.477 102 D N 1.319 121.776 120.400 0.094 0.000 2.198 102 D HA 0.675 5.315 4.640 0.000 0.000 0.247 102 D C -0.079 176.165 176.300 -0.093 0.000 1.010 102 D CA -0.078 53.940 54.000 0.031 0.000 0.880 102 D CB 2.174 42.998 40.800 0.041 0.000 1.209 102 D HN 0.954 nan 8.370 nan 0.000 0.451 103 V N -1.979 117.930 119.914 -0.008 0.000 3.001 103 V HA 0.906 5.026 4.120 0.000 0.000 0.314 103 V C 0.590 176.722 176.094 0.063 0.000 1.099 103 V CA -0.892 61.418 62.300 0.017 0.000 0.989 103 V CB 1.476 33.353 31.823 0.090 0.000 1.040 103 V HN 0.532 nan 8.190 nan 0.000 0.434 104 G N 1.153 110.002 108.800 0.080 0.000 2.588 104 G HA2 0.372 4.332 3.960 0.000 0.000 0.278 104 G HA3 0.372 4.332 3.960 0.000 0.000 0.278 104 G C 1.022 176.036 174.900 0.191 0.000 1.307 104 G CA 0.106 45.260 45.100 0.090 0.000 1.016 104 G HN 1.522 nan 8.290 nan 0.000 0.503 105 S N -0.666 115.118 115.700 0.139 0.000 2.469 105 S HA -0.136 4.334 4.470 0.000 0.000 0.238 105 S C 1.273 175.993 174.600 0.199 0.000 0.998 105 S CA 1.532 59.844 58.200 0.188 0.000 0.957 105 S CB -0.165 63.086 63.200 0.084 0.000 0.764 105 S HN 0.666 nan 8.310 nan 0.000 0.514 106 D N -1.481 119.004 120.400 0.143 0.000 2.328 106 D HA 0.028 4.668 4.640 0.000 0.000 0.221 106 D C -0.113 176.303 176.300 0.194 0.000 1.072 106 D CA -0.419 53.602 54.000 0.034 0.000 0.850 106 D CB -0.696 40.108 40.800 0.007 0.000 0.922 106 D HN 0.395 nan 8.370 nan 0.000 0.516 107 W N 0.605 121.939 121.300 0.057 0.000 2.560 107 W HA -0.238 4.422 4.660 0.000 0.000 0.279 107 W C 0.345 176.901 176.519 0.061 0.000 1.090 107 W CA -0.357 57.024 57.345 0.059 0.000 0.535 107 W CB -2.223 27.255 29.460 0.030 0.000 2.121 107 W HN 0.204 nan 8.180 nan 0.000 1.314 108 R N 1.811 122.473 120.500 0.270 0.000 2.543 108 R HA 0.236 4.576 4.340 0.000 0.000 0.277 108 R C 0.349 176.769 176.300 0.199 0.000 1.074 108 R CA -0.436 55.786 56.100 0.204 0.000 1.076 108 R CB 0.119 30.506 30.300 0.145 0.000 0.993 108 R HN -0.010 nan 8.270 nan 0.000 0.459 109 F N 3.773 123.770 119.950 0.078 0.000 2.629 109 F HA -0.081 4.446 4.527 0.000 0.000 0.369 109 F C 0.347 176.176 175.800 0.048 0.000 1.125 109 F CA 0.358 58.393 58.000 0.058 0.000 1.330 109 F CB 0.586 39.609 39.000 0.039 0.000 1.071 109 F HN 0.631 nan 8.300 nan 0.000 0.595 110 L N 4.227 124.934 121.223 -0.861 0.000 2.664 110 L HA 0.435 4.775 4.340 0.000 0.000 0.198 110 L C -0.097 176.275 176.870 -0.830 0.000 1.057 110 L CA 0.387 54.874 54.840 -0.589 0.000 0.871 110 L CB 0.090 41.966 42.059 -0.305 0.000 1.364 110 L HN 0.668 nan 8.230 nan 0.000 0.483 111 R N -1.384 118.444 120.500 -1.120 0.000 2.594 111 R HA 0.572 4.912 4.340 0.000 0.000 0.265 111 R C -1.229 174.768 176.300 -0.505 0.000 1.070 111 R CA -0.180 55.526 56.100 -0.656 0.000 0.909 111 R CB 1.733 31.758 30.300 -0.459 0.000 1.243 111 R HN 0.161 nan 8.270 nan 0.000 0.455 112 G N 1.589 110.295 108.800 -0.157 0.000 2.498 112 G HA2 0.667 4.627 3.960 0.000 0.000 0.312 112 G HA3 0.667 4.627 3.960 0.000 0.000 0.312 112 G C -1.775 173.041 174.900 -0.140 0.000 1.230 112 G CA -0.270 44.879 45.100 0.080 0.000 0.968 112 G HN 0.382 nan 8.290 nan 0.000 0.481 113 Y N -0.046 120.412 120.300 0.262 0.000 2.492 113 Y HA 0.593 5.143 4.550 0.000 0.000 0.346 113 Y C -0.285 175.849 175.900 0.391 0.000 0.997 113 Y CA -0.902 57.353 58.100 0.258 0.000 1.025 113 Y CB 2.858 41.443 38.460 0.209 0.000 1.263 113 Y HN 0.673 nan 8.280 nan 0.000 0.454 114 H N 3.170 122.498 119.070 0.430 0.000 3.154 114 H HA 0.338 4.894 4.556 0.000 0.000 0.330 114 H C -1.937 173.672 175.328 0.468 0.000 1.033 114 H CA -0.624 55.699 56.048 0.458 0.000 1.393 114 H CB 1.827 31.803 29.762 0.358 0.000 1.951 114 H HN 0.931 nan 8.280 nan 0.000 0.466 115 Q N 4.062 123.985 119.800 0.205 0.000 2.462 115 Q HA 0.386 4.726 4.340 0.000 0.000 0.285 115 Q C -1.896 174.320 176.000 0.360 0.000 1.035 115 Q CA -1.208 54.816 55.803 0.369 0.000 0.799 115 Q CB 3.099 32.037 28.738 0.333 0.000 1.452 115 Q HN 0.495 nan 8.270 nan 0.000 0.404 116 Y N 0.024 120.514 120.300 0.317 0.000 2.386 116 Y HA 0.684 5.234 4.550 0.000 0.000 0.334 116 Y C -1.445 174.655 175.900 0.333 0.000 1.002 116 Y CA -0.478 57.827 58.100 0.341 0.000 1.068 116 Y CB 2.245 40.993 38.460 0.481 0.000 1.203 116 Y HN 0.928 nan 8.280 nan 0.000 0.443 117 A N 4.638 127.500 122.820 0.069 0.000 2.340 117 A HA 0.641 4.961 4.320 0.000 0.000 0.331 117 A C -2.361 175.276 177.584 0.088 0.000 1.140 117 A CA -0.535 51.587 52.037 0.142 0.000 0.801 117 A CB 0.869 19.919 19.000 0.084 0.000 1.234 117 A HN 0.667 nan 8.150 nan 0.000 0.469 118 Y N 1.078 121.401 120.300 0.038 0.000 2.364 118 Y HA 0.394 4.944 4.550 0.000 0.000 0.340 118 Y C -0.002 175.877 175.900 -0.035 0.000 0.975 118 Y CA -0.960 57.112 58.100 -0.046 0.000 1.089 118 Y CB 1.202 39.613 38.460 -0.081 0.000 1.192 118 Y HN 0.902 nan 8.280 nan 0.000 0.454 119 D N 4.322 124.403 120.400 -0.531 0.000 2.737 119 D HA -0.198 4.442 4.640 0.000 0.000 0.233 119 D C 1.153 177.335 176.300 -0.196 0.000 1.155 119 D CA 1.935 55.677 54.000 -0.429 0.000 0.667 119 D CB -1.076 39.367 40.800 -0.594 0.000 1.060 119 D HN 1.226 nan 8.370 nan 0.000 0.427 120 G N -0.893 107.843 108.800 -0.107 0.000 2.155 120 G HA2 -0.380 3.580 3.960 0.000 0.000 0.257 120 G HA3 -0.380 3.580 3.960 0.000 0.000 0.257 120 G C 0.230 175.125 174.900 -0.009 0.000 0.983 120 G CA 1.149 46.220 45.100 -0.048 0.000 0.676 120 G HN 0.549 nan 8.290 nan 0.000 0.528 121 K N 0.299 120.709 120.400 0.016 0.000 2.295 121 K HA 0.680 5.000 4.320 0.000 0.000 0.239 121 K C -0.315 176.373 176.600 0.147 0.000 0.991 121 K CA -1.171 55.159 56.287 0.071 0.000 0.845 121 K CB 1.082 33.626 32.500 0.073 0.000 1.197 121 K HN -0.035 nan 8.250 nan 0.000 0.441 122 D N 0.178 120.679 120.400 0.168 0.000 2.419 122 D HA -0.035 4.605 4.640 0.000 0.000 0.236 122 D C -0.208 176.298 176.300 0.344 0.000 1.165 122 D CA 0.389 54.528 54.000 0.232 0.000 0.882 122 D CB 0.306 41.220 40.800 0.190 0.000 1.201 122 D HN 0.597 nan 8.370 nan 0.000 0.443 123 Y N 0.852 121.306 120.300 0.257 0.000 2.921 123 Y HA 0.359 4.910 4.550 0.000 0.000 0.246 123 Y C -0.473 175.559 175.900 0.222 0.000 1.030 123 Y CA 0.014 58.280 58.100 0.278 0.000 1.338 123 Y CB 0.789 39.485 38.460 0.393 0.000 1.493 123 Y HN 0.283 nan 8.280 nan 0.000 0.452 124 I N 1.400 122.117 120.570 0.244 0.000 2.644 124 I HA 0.649 4.819 4.170 0.000 0.000 0.291 124 I C -1.486 174.897 176.117 0.443 0.000 1.180 124 I CA -0.627 60.744 61.300 0.118 0.000 1.040 124 I CB 1.519 39.374 38.000 -0.241 0.000 1.255 124 I HN 0.279 nan 8.210 nan 0.000 0.422 125 A N 6.333 129.432 122.820 0.465 0.000 2.449 125 A HA 0.670 4.990 4.320 0.000 0.000 0.302 125 A C -1.497 176.382 177.584 0.492 0.000 1.048 125 A CA -0.593 51.758 52.037 0.523 0.000 0.708 125 A CB 1.779 20.993 19.000 0.357 0.000 1.274 125 A HN 0.583 nan 8.150 nan 0.000 0.410 126 L N 2.172 123.611 121.223 0.361 0.000 2.418 126 L HA 0.226 4.566 4.340 0.000 0.000 0.274 126 L C 0.684 177.525 176.870 -0.048 0.000 1.135 126 L CA 0.319 55.070 54.840 -0.148 0.000 0.870 126 L CB 0.066 41.988 42.059 -0.228 0.000 1.154 126 L HN 0.690 nan 8.230 nan 0.000 0.462 127 K N 3.751 124.076 120.400 -0.125 0.000 2.402 127 K HA -0.065 4.255 4.320 0.000 0.000 0.265 127 K C 1.057 177.616 176.600 -0.069 0.000 0.978 127 K CA 0.359 56.610 56.287 -0.060 0.000 0.913 127 K CB 0.437 32.891 32.500 -0.077 0.000 0.954 127 K HN 0.688 nan 8.250 nan 0.000 0.511 128 E N 1.202 121.377 120.200 -0.042 0.000 2.118 128 E HA -0.238 4.112 4.350 0.000 0.000 0.195 128 E C 1.162 177.731 176.600 -0.052 0.000 0.992 128 E CA 1.573 57.937 56.400 -0.059 0.000 0.804 128 E CB -0.085 29.587 29.700 -0.047 0.000 0.741 128 E HN 0.602 nan 8.360 nan 0.000 0.458 129 D N 1.687 122.055 120.400 -0.054 0.000 2.378 129 D HA -0.147 4.493 4.640 0.000 0.000 0.227 129 D C 0.738 176.994 176.300 -0.074 0.000 1.012 129 D CA 0.232 54.202 54.000 -0.049 0.000 0.905 129 D CB -0.405 40.363 40.800 -0.052 0.000 0.895 129 D HN 0.265 nan 8.370 nan 0.000 0.532 130 L N -1.487 119.670 121.223 -0.110 0.000 3.781 130 L HA -0.284 4.056 4.340 0.000 0.000 0.426 130 L C 1.169 177.916 176.870 -0.205 0.000 1.197 130 L CA 0.411 55.154 54.840 -0.161 0.000 0.907 130 L CB -1.849 40.161 42.059 -0.082 0.000 1.812 130 L HN 0.084 nan 8.230 nan 0.000 0.956 131 R N -1.209 119.156 120.500 -0.225 0.000 2.573 131 R HA 0.215 4.555 4.340 0.000 0.000 0.224 131 R C 0.513 176.669 176.300 -0.241 0.000 0.904 131 R CA 0.817 56.803 56.100 -0.190 0.000 0.995 131 R CB 0.867 31.100 30.300 -0.110 0.000 1.430 131 R HN 0.540 nan 8.270 nan 0.000 0.631 132 S N -1.545 113.969 115.700 -0.310 0.000 2.697 132 S HA 0.590 5.060 4.470 0.000 0.000 0.289 132 S C -1.361 172.990 174.600 -0.415 0.000 1.149 132 S CA -0.990 57.056 58.200 -0.256 0.000 0.850 132 S CB 1.337 64.494 63.200 -0.071 0.000 1.151 132 S HN 0.149 nan 8.310 nan 0.000 0.491 133 W N 0.138 121.459 121.300 0.035 0.000 2.706 133 W HA 0.628 5.288 4.660 0.000 0.000 0.346 133 W C -0.441 176.096 176.519 0.030 0.000 1.071 133 W CA -0.549 56.829 57.345 0.055 0.000 1.206 133 W CB 1.836 31.329 29.460 0.056 0.000 1.413 133 W HN 0.519 nan 8.180 nan 0.000 0.542 134 T N 2.422 117.156 114.554 0.300 0.000 2.788 134 T HA 0.580 4.930 4.350 0.000 0.000 0.296 134 T C -0.313 174.463 174.700 0.126 0.000 1.009 134 T CA -0.442 61.761 62.100 0.172 0.000 0.949 134 T CB 0.541 69.497 68.868 0.147 0.000 0.946 134 T HN 0.477 nan 8.240 nan 0.000 0.453 135 A N 2.462 125.302 122.820 0.034 0.000 2.276 135 A HA 0.705 5.025 4.320 0.000 0.000 0.300 135 A C 1.481 179.043 177.584 -0.037 0.000 1.235 135 A CA -0.490 51.493 52.037 -0.090 0.000 0.867 135 A CB 0.281 19.187 19.000 -0.157 0.000 1.137 135 A HN 0.967 nan 8.150 nan 0.000 0.527 136 A N 2.446 125.253 122.820 -0.022 0.000 1.978 136 A HA 0.135 4.455 4.320 0.000 0.000 0.220 136 A C 0.895 178.518 177.584 0.065 0.000 1.170 136 A CA 2.041 54.116 52.037 0.063 0.000 0.636 136 A CB -0.425 18.659 19.000 0.140 0.000 0.810 136 A HN 0.982 nan 8.150 nan 0.000 0.448 137 D N -4.644 115.780 120.400 0.039 0.000 2.946 137 D HA 0.285 4.925 4.640 0.000 0.000 0.337 137 D C 0.548 176.844 176.300 -0.007 0.000 1.332 137 D CA -0.420 53.615 54.000 0.059 0.000 0.935 137 D CB -0.292 40.601 40.800 0.154 0.000 1.440 137 D HN -0.050 nan 8.370 nan 0.000 0.540 138 M N 0.246 119.844 119.600 -0.003 0.000 2.099 138 M HA 0.038 4.518 4.480 0.000 0.000 0.262 138 M C 2.166 178.372 176.300 -0.156 0.000 1.067 138 M CA 2.331 57.589 55.300 -0.071 0.000 1.124 138 M CB -0.472 32.094 32.600 -0.056 0.000 1.353 138 M HN 0.586 nan 8.290 nan 0.000 0.410 139 A N 0.528 123.248 122.820 -0.167 0.000 1.917 139 A HA -0.144 4.176 4.320 0.000 0.000 0.219 139 A C 2.372 179.761 177.584 -0.324 0.000 1.182 139 A CA 2.088 53.916 52.037 -0.348 0.000 0.633 139 A CB -1.138 17.480 19.000 -0.637 0.000 0.819 139 A HN 0.521 nan 8.150 nan 0.000 0.448 140 A N -1.334 121.345 122.820 -0.235 0.000 2.024 140 A HA -0.204 4.116 4.320 0.000 0.000 0.220 140 A C 2.055 179.352 177.584 -0.478 0.000 1.164 140 A CA 2.020 53.691 52.037 -0.610 0.000 0.643 140 A CB -0.468 18.098 19.000 -0.723 0.000 0.806 140 A HN 0.565 nan 8.150 nan 0.000 0.451 141 Q N -0.506 119.104 119.800 -0.317 0.000 2.135 141 Q HA -0.121 4.219 4.340 0.000 0.000 0.204 141 Q C 2.081 177.923 176.000 -0.263 0.000 0.981 141 Q CA 2.233 57.892 55.803 -0.240 0.000 0.856 141 Q CB -0.601 28.037 28.738 -0.166 0.000 0.902 141 Q HN 0.670 nan 8.270 nan 0.000 0.425 142 T N -0.615 113.723 114.554 -0.360 0.000 2.652 142 T HA -0.185 4.165 4.350 0.000 0.000 0.267 142 T C 1.756 176.248 174.700 -0.345 0.000 1.039 142 T CA 1.864 63.734 62.100 -0.384 0.000 1.153 142 T CB -0.711 67.769 68.868 -0.646 0.000 0.863 142 T HN 0.372 nan 8.240 nan 0.000 0.428 143 T N 1.655 115.932 114.554 -0.462 0.000 2.708 143 T HA -0.102 4.248 4.350 0.000 0.000 0.266 143 T C 1.967 176.238 174.700 -0.715 0.000 1.037 143 T CA 1.383 63.096 62.100 -0.645 0.000 1.146 143 T CB -0.256 68.125 68.868 -0.812 0.000 0.865 143 T HN 0.400 nan 8.240 nan 0.000 0.435 144 K N 0.269 120.319 120.400 -0.583 0.000 2.034 144 K HA -0.278 4.042 4.320 0.000 0.000 0.214 144 K C 2.287 178.743 176.600 -0.241 0.000 1.051 144 K CA 1.740 57.766 56.287 -0.435 0.000 0.931 144 K CB -0.365 32.005 32.500 -0.217 0.000 0.715 144 K HN 0.458 nan 8.250 nan 0.000 0.446 145 H N 0.777 119.706 119.070 -0.235 0.000 2.319 145 H HA -0.157 4.399 4.556 0.000 0.000 0.299 145 H C 2.117 177.383 175.328 -0.103 0.000 1.092 145 H CA 2.277 58.243 56.048 -0.137 0.000 1.302 145 H CB 0.141 29.824 29.762 -0.131 0.000 1.373 145 H HN 0.183 nan 8.280 nan 0.000 0.497 146 K N -0.128 120.270 120.400 -0.003 0.000 1.978 146 K HA -0.181 4.139 4.320 0.000 0.000 0.214 146 K C 2.190 178.840 176.600 0.082 0.000 1.049 146 K CA 1.895 58.203 56.287 0.034 0.000 0.939 146 K CB -0.293 32.198 32.500 -0.015 0.000 0.721 146 K HN 0.210 nan 8.250 nan 0.000 0.441 147 W N 1.687 122.831 121.300 -0.261 0.000 2.468 147 W HA -0.073 4.587 4.660 0.000 0.000 0.262 147 W C 1.814 178.220 176.519 -0.188 0.000 1.241 147 W CA 0.689 57.845 57.345 -0.316 0.000 1.232 147 W CB -0.486 28.552 29.460 -0.704 0.000 1.124 147 W HN 0.392 nan 8.180 nan 0.000 0.597 148 E N -0.404 119.807 120.200 0.018 0.000 2.051 148 E HA -0.069 4.281 4.350 0.000 0.000 0.189 148 E C 2.365 178.941 176.600 -0.041 0.000 0.979 148 E CA 1.079 57.490 56.400 0.018 0.000 0.803 148 E CB -0.146 29.534 29.700 -0.033 0.000 0.761 148 E HN 0.056 nan 8.360 nan 0.000 0.451 149 A N 1.177 123.962 122.820 -0.058 0.000 1.908 149 A HA -0.107 4.213 4.320 0.000 0.000 0.218 149 A C 2.207 179.892 177.584 0.167 0.000 1.181 149 A CA 1.699 53.745 52.037 0.016 0.000 0.627 149 A CB -0.501 18.474 19.000 -0.040 0.000 0.818 149 A HN 0.296 nan 8.150 nan 0.000 0.445 150 A N -2.309 120.585 122.820 0.123 0.000 2.252 150 A HA 0.175 4.495 4.320 0.000 0.000 0.207 150 A C 0.733 178.435 177.584 0.197 0.000 1.194 150 A CA 0.635 52.747 52.037 0.126 0.000 0.809 150 A CB -0.830 18.207 19.000 0.063 0.000 0.814 150 A HN 0.666 nan 8.150 nan 0.000 0.482 151 H N -2.466 116.615 119.070 0.018 0.000 2.899 151 H HA -0.157 4.399 4.556 0.000 0.000 0.282 151 H C 1.104 176.444 175.328 0.020 0.000 1.198 151 H CA 0.504 56.567 56.048 0.025 0.000 1.140 151 H CB -1.794 27.965 29.762 -0.005 0.000 1.317 151 H HN 0.353 nan 8.280 nan 0.000 0.375 152 V N -0.127 119.838 119.914 0.085 0.000 2.490 152 V HA -0.280 3.840 4.120 0.000 0.000 0.250 152 V C 2.680 178.816 176.094 0.069 0.000 1.061 152 V CA 1.901 64.185 62.300 -0.027 0.000 1.064 152 V CB -0.658 30.974 31.823 -0.317 0.000 0.670 152 V HN 0.657 nan 8.190 nan 0.000 0.461 153 A N 0.209 123.154 122.820 0.208 0.000 1.851 153 A HA -0.290 4.030 4.320 0.000 0.000 0.216 153 A C 2.121 179.677 177.584 -0.047 0.000 1.195 153 A CA 2.172 54.221 52.037 0.020 0.000 0.622 153 A CB -0.649 18.300 19.000 -0.085 0.000 0.831 153 A HN 0.514 nan 8.150 nan 0.000 0.444 154 E N -0.533 119.658 120.200 -0.015 0.000 2.108 154 E HA -0.286 4.065 4.350 0.000 0.000 0.203 154 E C 2.181 178.770 176.600 -0.018 0.000 1.022 154 E CA 1.948 58.343 56.400 -0.010 0.000 0.823 154 E CB -0.306 29.421 29.700 0.046 0.000 0.744 154 E HN 0.776 nan 8.360 nan 0.000 0.456 155 Q N -0.480 119.306 119.800 -0.023 0.000 1.967 155 Q HA -0.185 4.155 4.340 0.000 0.000 0.202 155 Q C 2.102 178.074 176.000 -0.048 0.000 0.985 155 Q CA 1.283 57.059 55.803 -0.045 0.000 0.839 155 Q CB -0.234 28.451 28.738 -0.088 0.000 0.906 155 Q HN 0.207 nan 8.270 nan 0.000 0.423 156 L N 1.089 122.252 121.223 -0.100 0.000 2.021 156 L HA -0.263 4.077 4.340 0.000 0.000 0.215 156 L C 2.478 179.359 176.870 0.017 0.000 1.074 156 L CA 2.167 56.948 54.840 -0.098 0.000 0.760 156 L CB -0.770 41.179 42.059 -0.184 0.000 0.889 156 L HN 0.241 nan 8.230 nan 0.000 0.433 157 R N -0.738 119.743 120.500 -0.032 0.000 2.094 157 R HA -0.210 4.130 4.340 0.000 0.000 0.239 157 R C 2.139 178.423 176.300 -0.026 0.000 1.137 157 R CA 1.811 57.887 56.100 -0.040 0.000 0.943 157 R CB -0.472 29.781 30.300 -0.078 0.000 0.850 157 R HN 0.398 nan 8.270 nan 0.000 0.433 158 A N -0.066 122.750 122.820 -0.007 0.000 1.933 158 A HA -0.219 4.101 4.320 0.000 0.000 0.218 158 A C 2.048 179.659 177.584 0.045 0.000 1.175 158 A CA 1.442 53.477 52.037 -0.003 0.000 0.628 158 A CB -0.900 18.105 19.000 0.008 0.000 0.814 158 A HN 0.678 nan 8.150 nan 0.000 0.444 159 Y N 0.567 120.856 120.300 -0.019 0.000 2.089 159 Y HA -0.177 4.373 4.550 0.000 0.000 0.282 159 Y C 2.006 177.958 175.900 0.086 0.000 1.139 159 Y CA 2.065 60.184 58.100 0.032 0.000 1.123 159 Y CB -0.396 38.063 38.460 -0.001 0.000 0.980 159 Y HN 0.207 nan 8.280 nan 0.000 0.493 160 L N 0.109 121.470 121.223 0.230 0.000 2.046 160 L HA -0.215 4.125 4.340 0.000 0.000 0.208 160 L C 2.294 179.220 176.870 0.092 0.000 1.077 160 L CA 1.915 56.892 54.840 0.229 0.000 0.747 160 L CB -0.617 41.645 42.059 0.339 0.000 0.896 160 L HN 0.312 nan 8.230 nan 0.000 0.432 161 E N -0.448 119.660 120.200 -0.154 0.000 2.285 161 E HA -0.050 4.300 4.350 0.000 0.000 0.194 161 E C 1.790 178.252 176.600 -0.230 0.000 0.997 161 E CA 0.737 56.821 56.400 -0.527 0.000 0.845 161 E CB 0.112 29.439 29.700 -0.622 0.000 0.782 161 E HN 0.585 nan 8.360 nan 0.000 0.491 162 G N 0.363 109.093 108.800 -0.116 0.000 2.446 162 G HA2 -0.078 3.882 3.960 0.000 0.000 0.200 162 G HA3 -0.078 3.882 3.960 0.000 0.000 0.200 162 G C 1.424 176.298 174.900 -0.042 0.000 1.707 162 G CA 0.312 45.374 45.100 -0.063 0.000 0.697 162 G HN 0.032 nan 8.290 nan 0.000 0.675 163 T N 0.743 115.254 114.554 -0.071 0.000 2.699 163 T HA -0.250 4.100 4.350 0.000 0.000 0.268 163 T C 2.298 176.983 174.700 -0.025 0.000 1.036 163 T CA 1.637 63.727 62.100 -0.017 0.000 1.147 163 T CB -0.658 68.176 68.868 -0.056 0.000 0.862 163 T HN 0.372 nan 8.240 nan 0.000 0.446 164 c N 1.966 120.370 118.600 -0.326 0.000 2.436 164 c HA -0.074 4.496 4.570 0.000 0.000 0.277 164 c C 2.952 177.103 174.090 0.101 0.000 1.241 164 c CA 1.118 57.373 56.329 -0.124 0.000 1.721 164 c CB -1.372 41.072 42.510 -0.112 0.000 2.043 164 c HN 0.543 nan 8.230 nan 0.000 0.472 165 V N -0.280 119.693 119.914 0.100 0.000 2.490 165 V HA -0.166 3.954 4.120 0.000 0.000 0.250 165 V C 2.175 178.287 176.094 0.031 0.000 1.061 165 V CA 2.514 64.880 62.300 0.110 0.000 1.064 165 V CB -1.111 30.823 31.823 0.185 0.000 0.670 165 V HN 0.659 nan 8.190 nan 0.000 0.461 166 E N -0.503 119.703 120.200 0.010 0.000 2.072 166 E HA -0.156 4.194 4.350 0.000 0.000 0.191 166 E C 1.847 178.301 176.600 -0.242 0.000 0.985 166 E CA 1.784 58.119 56.400 -0.107 0.000 0.801 166 E CB -0.245 29.377 29.700 -0.130 0.000 0.750 166 E HN 0.795 nan 8.360 nan 0.000 0.452 167 W N 0.557 121.747 121.300 -0.182 0.000 2.418 167 W HA -0.077 4.583 4.660 0.000 0.000 0.292 167 W C 2.114 178.332 176.519 -0.503 0.000 1.213 167 W CA 0.148 57.263 57.345 -0.382 0.000 1.283 167 W CB -0.366 28.943 29.460 -0.252 0.000 1.119 167 W HN 0.123 nan 8.180 nan 0.000 0.542 168 L N 1.284 122.521 121.223 0.023 0.000 1.989 168 L HA -0.186 4.154 4.340 0.000 0.000 0.211 168 L C 2.338 179.036 176.870 -0.286 0.000 1.071 168 L CA 1.950 56.791 54.840 0.003 0.000 0.749 168 L CB -0.996 41.071 42.059 0.014 0.000 0.890 168 L HN -0.056 nan 8.230 nan 0.000 0.431 169 R N -0.669 119.620 120.500 -0.351 0.000 2.096 169 R HA -0.242 4.098 4.340 0.000 0.000 0.240 169 R C 2.407 178.474 176.300 -0.389 0.000 1.139 169 R CA 1.894 57.686 56.100 -0.514 0.000 0.952 169 R CB -0.643 29.573 30.300 -0.140 0.000 0.854 169 R HN 0.410 nan 8.270 nan 0.000 0.436 170 R N 0.277 120.573 120.500 -0.339 0.000 2.080 170 R HA -0.194 4.146 4.340 0.000 0.000 0.236 170 R C 1.997 178.162 176.300 -0.225 0.000 1.137 170 R CA 1.638 57.547 56.100 -0.317 0.000 0.943 170 R CB -0.419 29.564 30.300 -0.529 0.000 0.846 170 R HN 0.154 nan 8.270 nan 0.000 0.431 171 Y N 1.075 121.248 120.300 -0.211 0.000 2.081 171 Y HA -0.243 4.307 4.550 0.000 0.000 0.280 171 Y C 2.215 177.731 175.900 -0.640 0.000 1.163 171 Y CA 1.450 59.349 58.100 -0.334 0.000 1.135 171 Y CB -0.815 37.474 38.460 -0.285 0.000 0.970 171 Y HN 0.071 nan 8.280 nan 0.000 0.498 172 L N -0.303 120.643 121.223 -0.462 0.000 2.042 172 L HA -0.257 4.083 4.340 0.000 0.000 0.210 172 L C 2.304 178.996 176.870 -0.297 0.000 1.076 172 L CA 1.665 56.170 54.840 -0.558 0.000 0.749 172 L CB -0.643 40.878 42.059 -0.896 0.000 0.893 172 L HN 0.278 nan 8.230 nan 0.000 0.432 173 E N 0.309 120.427 120.200 -0.137 0.000 2.012 173 E HA -0.244 4.106 4.350 0.000 0.000 0.197 173 E C 1.934 178.498 176.600 -0.059 0.000 1.007 173 E CA 1.821 58.239 56.400 0.030 0.000 0.816 173 E CB -0.286 29.452 29.700 0.064 0.000 0.762 173 E HN 0.498 nan 8.360 nan 0.000 0.451 174 N N -0.184 118.467 118.700 -0.082 0.000 2.137 174 N HA -0.122 4.618 4.740 0.000 0.000 0.190 174 N C 1.517 176.970 175.510 -0.096 0.000 1.017 174 N CA 1.226 54.260 53.050 -0.026 0.000 0.859 174 N CB -0.087 38.452 38.487 0.088 0.000 1.002 174 N HN 0.168 nan 8.380 nan 0.000 0.428 175 G N 0.646 109.204 108.800 -0.403 0.000 3.371 175 G HA2 -0.040 3.920 3.960 0.000 0.000 0.248 175 G HA3 -0.040 3.920 3.960 0.000 0.000 0.248 175 G C 1.063 175.736 174.900 -0.378 0.000 1.161 175 G CA -0.252 44.442 45.100 -0.676 0.000 0.796 175 G HN 0.347 nan 8.290 nan 0.000 0.539 176 K N 0.961 121.247 120.400 -0.189 0.000 2.059 176 K HA -0.230 4.090 4.320 0.000 0.000 0.212 176 K C 1.762 178.335 176.600 -0.044 0.000 1.050 176 K CA 1.816 58.055 56.287 -0.080 0.000 0.927 176 K CB -0.317 32.183 32.500 0.000 0.000 0.714 176 K HN 0.198 nan 8.250 nan 0.000 0.447 177 E N 0.872 121.056 120.200 -0.026 0.000 2.108 177 E HA -0.209 4.142 4.350 0.000 0.000 0.203 177 E C 2.097 178.693 176.600 -0.006 0.000 1.022 177 E CA 2.643 59.044 56.400 0.002 0.000 0.823 177 E CB -0.758 28.955 29.700 0.021 0.000 0.744 177 E HN 0.738 nan 8.360 nan 0.000 0.456 178 T N -1.391 113.145 114.554 -0.031 0.000 3.042 178 T HA 0.200 4.550 4.350 0.000 0.000 0.245 178 T C 1.959 176.620 174.700 -0.064 0.000 1.029 178 T CA 0.025 62.099 62.100 -0.044 0.000 1.120 178 T CB -0.247 68.633 68.868 0.021 0.000 0.917 178 T HN -0.030 nan 8.240 nan 0.000 0.467 179 L N 1.549 122.715 121.223 -0.094 0.000 2.179 179 L HA 0.058 4.398 4.340 0.000 0.000 0.208 179 L C 2.678 179.635 176.870 0.146 0.000 1.096 179 L CA 1.022 55.853 54.840 -0.014 0.000 0.779 179 L CB -0.378 41.520 42.059 -0.268 0.000 0.922 179 L HN 0.417 nan 8.230 nan 0.000 0.443 180 Q N 0.830 120.686 119.800 0.093 0.000 2.198 180 Q HA 0.092 4.432 4.340 0.000 0.000 0.209 180 Q C 0.470 176.594 176.000 0.206 0.000 0.848 180 Q CA -0.421 55.501 55.803 0.198 0.000 0.974 180 Q CB 0.095 28.936 28.738 0.172 0.000 1.115 180 Q HN 0.448 nan 8.270 nan 0.000 0.494 181 R N 1.329 121.937 120.500 0.179 0.000 2.827 181 R HA 0.236 4.576 4.340 0.000 0.000 0.269 181 R C -0.504 175.970 176.300 0.290 0.000 1.048 181 R CA 0.701 56.910 56.100 0.182 0.000 1.173 181 R CB 0.190 30.559 30.300 0.116 0.000 1.070 181 R HN 0.054 nan 8.270 nan 0.000 0.498 182 T N -0.835 113.875 114.554 0.260 0.000 2.937 182 T HA 0.245 4.595 4.350 0.000 0.000 0.297 182 T C -1.254 173.633 174.700 0.312 0.000 0.991 182 T CA -1.137 61.164 62.100 0.335 0.000 0.990 182 T CB 1.525 70.546 68.868 0.254 0.000 0.991 182 T HN 0.554 nan 8.240 nan 0.000 0.440 183 D N 3.087 123.717 120.400 0.383 0.000 2.359 183 D HA 0.500 5.140 4.640 0.000 0.000 0.230 183 D C 0.698 177.158 176.300 0.266 0.000 1.118 183 D CA -0.146 54.023 54.000 0.283 0.000 0.844 183 D CB 1.358 42.311 40.800 0.255 0.000 1.059 183 D HN 0.942 nan 8.370 nan 0.000 0.493 184 A N 4.595 127.530 122.820 0.191 0.000 2.555 184 A HA 0.266 4.587 4.320 0.000 0.000 0.233 184 A C -2.019 175.576 177.584 0.020 0.000 1.060 184 A CA -0.714 51.377 52.037 0.092 0.000 0.759 184 A CB -0.242 18.821 19.000 0.105 0.000 0.995 184 A HN 0.335 nan 8.150 nan 0.000 0.506 185 P HA 0.207 nan 4.420 nan 0.000 0.275 185 P C -1.030 176.311 177.300 0.067 0.000 1.227 185 P CA -0.323 62.772 63.100 -0.009 0.000 0.781 185 P CB 0.659 32.201 31.700 -0.263 0.000 0.906 186 K N 2.073 122.559 120.400 0.144 0.000 2.285 186 K HA 0.326 4.646 4.320 0.000 0.000 0.286 186 K C 0.549 177.259 176.600 0.184 0.000 1.072 186 K CA -0.113 56.257 56.287 0.138 0.000 0.913 186 K CB 0.063 32.643 32.500 0.133 0.000 1.067 186 K HN 0.497 nan 8.250 nan 0.000 0.479 187 T N 0.744 115.391 114.554 0.156 0.000 2.859 187 T HA 0.704 5.054 4.350 0.000 0.000 0.281 187 T C -0.286 174.572 174.700 0.263 0.000 1.005 187 T CA -0.710 61.493 62.100 0.172 0.000 1.025 187 T CB 0.980 69.892 68.868 0.072 0.000 0.977 187 T HN 0.811 nan 8.240 nan 0.000 0.458 188 H N 0.699 119.880 119.070 0.184 0.000 2.990 188 H HA 0.687 5.243 4.556 0.000 0.000 0.336 188 H C -1.433 174.072 175.328 0.294 0.000 1.306 188 H CA -1.313 54.846 56.048 0.185 0.000 1.118 188 H CB 1.640 31.475 29.762 0.122 0.000 1.856 188 H HN 0.752 nan 8.280 nan 0.000 0.538 189 M N 2.313 122.118 119.600 0.341 0.000 2.393 189 M HA 0.451 4.931 4.480 0.000 0.000 0.316 189 M C -1.016 175.550 176.300 0.443 0.000 1.087 189 M CA -0.492 55.021 55.300 0.355 0.000 0.937 189 M CB 2.081 34.928 32.600 0.413 0.000 1.668 189 M HN 1.014 nan 8.290 nan 0.000 0.438 190 T N -0.013 114.700 114.554 0.265 0.000 2.940 190 T HA 0.620 4.970 4.350 0.000 0.000 0.288 190 T C -1.209 173.290 174.700 -0.336 0.000 1.045 190 T CA -0.618 61.521 62.100 0.065 0.000 1.018 190 T CB 1.583 70.520 68.868 0.115 0.000 1.151 190 T HN 0.856 nan 8.240 nan 0.000 0.529 191 H N 0.115 118.713 119.070 -0.787 0.000 3.017 191 H HA 0.445 5.001 4.556 0.000 0.000 0.340 191 H C -1.458 173.410 175.328 -0.767 0.000 1.014 191 H CA -0.690 54.788 56.048 -0.951 0.000 1.341 191 H CB 1.043 29.717 29.762 -1.814 0.000 1.739 191 H HN 0.745 nan 8.280 nan 0.000 0.506 192 H N 3.424 122.077 119.070 -0.695 0.000 2.529 192 H HA 0.460 5.016 4.556 0.000 0.000 0.348 192 H C -0.564 174.408 175.328 -0.594 0.000 1.079 192 H CA -0.470 55.278 56.048 -0.501 0.000 1.198 192 H CB 1.937 31.532 29.762 -0.278 0.000 1.521 192 H HN 0.775 nan 8.280 nan 0.000 0.514 193 A N 3.560 126.200 122.820 -0.300 0.000 2.457 193 A HA 0.188 4.508 4.320 0.000 0.000 0.298 193 A C 1.256 178.761 177.584 -0.132 0.000 1.288 193 A CA -0.357 51.552 52.037 -0.214 0.000 0.956 193 A CB -0.345 18.599 19.000 -0.094 0.000 1.135 193 A HN 0.588 nan 8.150 nan 0.000 0.535 194 V N 2.448 122.277 119.914 -0.142 0.000 2.626 194 V HA -0.079 4.041 4.120 0.000 0.000 0.252 194 V C 1.391 177.442 176.094 -0.072 0.000 1.067 194 V CA 2.111 64.351 62.300 -0.101 0.000 1.081 194 V CB -1.048 30.715 31.823 -0.099 0.000 0.686 194 V HN 1.102 nan 8.190 nan 0.000 0.468 195 S N -2.020 113.627 115.700 -0.087 0.000 2.755 195 S HA 0.228 4.698 4.470 0.000 0.000 0.286 195 S C -0.113 174.351 174.600 -0.227 0.000 1.207 195 S CA -0.144 57.986 58.200 -0.118 0.000 0.892 195 S CB 0.977 64.171 63.200 -0.011 0.000 1.240 195 S HN 0.080 nan 8.310 nan 0.000 0.525 196 D N 0.566 120.689 120.400 -0.461 0.000 2.269 196 D HA 0.024 4.664 4.640 0.000 0.000 0.208 196 D C 1.310 177.357 176.300 -0.423 0.000 0.963 196 D CA 1.432 55.153 54.000 -0.465 0.000 0.864 196 D CB -0.409 40.094 40.800 -0.495 0.000 0.936 196 D HN 0.665 nan 8.370 nan 0.000 0.505 197 H N -0.319 118.741 119.070 -0.017 0.000 2.639 197 H HA 0.356 4.912 4.556 0.000 0.000 0.267 197 H C 0.408 175.717 175.328 -0.030 0.000 0.958 197 H CA 0.234 56.272 56.048 -0.017 0.000 1.221 197 H CB 1.034 30.786 29.762 -0.017 0.000 1.446 197 H HN 0.166 nan 8.280 nan 0.000 0.512 198 E N 0.256 120.473 120.200 0.027 0.000 2.392 198 E HA 0.723 5.073 4.350 0.000 0.000 0.269 198 E C -1.172 175.367 176.600 -0.103 0.000 0.924 198 E CA -0.962 55.419 56.400 -0.031 0.000 0.784 198 E CB 3.156 32.840 29.700 -0.026 0.000 1.292 198 E HN 0.236 nan 8.360 nan 0.000 0.447 199 A N 0.747 123.470 122.820 -0.162 0.000 2.549 199 A HA 0.611 4.931 4.320 0.000 0.000 0.297 199 A C -1.013 176.383 177.584 -0.315 0.000 1.061 199 A CA -0.769 51.107 52.037 -0.269 0.000 0.690 199 A CB 1.690 20.503 19.000 -0.310 0.000 1.287 199 A HN 0.443 nan 8.150 nan 0.000 0.402 200 T N 1.997 116.349 114.554 -0.338 0.000 2.767 200 T HA 0.565 4.915 4.350 0.000 0.000 0.288 200 T C -0.299 174.188 174.700 -0.354 0.000 0.963 200 T CA -0.233 61.685 62.100 -0.304 0.000 1.019 200 T CB 0.506 69.257 68.868 -0.195 0.000 0.923 200 T HN 0.431 nan 8.240 nan 0.000 0.468 201 L N 3.618 124.625 121.223 -0.360 0.000 2.276 201 L HA 0.508 4.848 4.340 0.000 0.000 0.286 201 L C 0.356 177.184 176.870 -0.069 0.000 1.024 201 L CA -0.675 54.004 54.840 -0.269 0.000 0.826 201 L CB 1.327 43.177 42.059 -0.348 0.000 1.211 201 L HN 0.516 nan 8.230 nan 0.000 0.422 202 R N 2.846 123.333 120.500 -0.021 0.000 2.343 202 R HA 0.403 4.743 4.340 0.000 0.000 0.320 202 R C -1.098 175.229 176.300 0.045 0.000 0.956 202 R CA -0.355 55.717 56.100 -0.047 0.000 0.836 202 R CB 1.572 31.654 30.300 -0.363 0.000 1.151 202 R HN 0.645 nan 8.270 nan 0.000 0.450 203 c N 6.734 125.378 118.600 0.073 0.000 2.264 203 c HA 0.565 5.135 4.570 0.000 0.000 0.324 203 c C -1.088 172.938 174.090 -0.107 0.000 1.267 203 c CA -0.673 55.664 56.329 0.014 0.000 1.618 203 c CB -0.575 41.855 42.510 -0.133 0.000 2.278 203 c HN 0.906 nan 8.230 nan 0.000 0.499 204 W N 4.174 125.406 121.300 -0.114 0.000 2.551 204 W HA 0.632 5.292 4.660 0.000 0.000 0.330 204 W C -0.062 176.450 176.519 -0.012 0.000 1.063 204 W CA -0.441 56.864 57.345 -0.067 0.000 1.222 204 W CB 1.609 30.854 29.460 -0.358 0.000 1.349 204 W HN 0.895 nan 8.180 nan 0.000 0.536 205 A N 4.516 127.547 122.820 0.352 0.000 2.375 205 A HA 0.783 5.103 4.320 0.000 0.000 0.291 205 A C -1.372 176.518 177.584 0.510 0.000 1.160 205 A CA -0.561 51.624 52.037 0.247 0.000 0.747 205 A CB 0.393 19.354 19.000 -0.066 0.000 1.170 205 A HN 0.658 nan 8.150 nan 0.000 0.458 206 L N 1.221 122.726 121.223 0.470 0.000 2.333 206 L HA 0.642 4.982 4.340 0.000 0.000 0.269 206 L C 0.911 178.017 176.870 0.393 0.000 1.010 206 L CA -0.877 54.231 54.840 0.446 0.000 0.818 206 L CB 1.889 44.133 42.059 0.309 0.000 1.306 206 L HN 0.916 nan 8.230 nan 0.000 0.430 207 S N 1.740 117.572 115.700 0.220 0.000 3.697 207 S HA -0.199 4.271 4.470 0.000 0.000 0.388 207 S C -0.477 174.237 174.600 0.190 0.000 0.941 207 S CA 0.600 58.866 58.200 0.110 0.000 1.247 207 S CB -1.252 62.009 63.200 0.101 0.000 0.904 207 S HN 0.524 nan 8.310 nan 0.000 0.518 208 F N -0.271 119.767 119.950 0.148 0.000 2.598 208 F HA 0.888 5.415 4.527 0.000 0.000 0.327 208 F C -0.684 175.347 175.800 0.386 0.000 1.057 208 F CA -1.499 56.572 58.000 0.117 0.000 0.957 208 F CB 0.894 39.783 39.000 -0.184 0.000 1.278 208 F HN 0.143 nan 8.300 nan 0.000 0.484 209 Y N 1.855 122.431 120.300 0.461 0.000 2.376 209 Y HA 0.426 4.976 4.550 0.000 0.000 0.321 209 Y C -2.939 173.260 175.900 0.499 0.000 1.189 209 Y CA -2.115 56.254 58.100 0.448 0.000 1.069 209 Y CB 2.115 40.745 38.460 0.284 0.000 1.292 209 Y HN 0.504 nan 8.280 nan 0.000 0.430 210 P HA 0.161 nan 4.420 nan 0.000 0.275 210 P C -0.057 177.243 177.300 0.000 0.000 1.270 210 P CA 0.496 63.280 63.100 -0.526 0.000 0.791 210 P CB 0.843 32.284 31.700 -0.431 0.000 1.089 211 A N -0.803 121.818 122.820 -0.332 0.000 2.119 211 A HA -0.077 4.243 4.320 0.000 0.000 0.216 211 A C 1.091 178.652 177.584 -0.038 0.000 1.152 211 A CA 0.717 52.516 52.037 -0.397 0.000 0.708 211 A CB -1.025 17.222 19.000 -1.255 0.000 0.805 211 A HN 0.590 nan 8.150 nan 0.000 0.460 212 E N 0.301 120.450 120.200 -0.085 0.000 2.383 212 E HA 0.363 4.713 4.350 0.000 0.000 0.257 212 E C -0.583 176.022 176.600 0.008 0.000 1.079 212 E CA 0.292 56.650 56.400 -0.071 0.000 0.934 212 E CB -0.228 29.392 29.700 -0.133 0.000 0.978 212 E HN 0.432 nan 8.360 nan 0.000 0.462 213 I N 3.335 123.912 120.570 0.012 0.000 2.894 213 I HA 0.467 4.638 4.170 0.000 0.000 0.302 213 I C -1.233 174.841 176.117 -0.072 0.000 1.188 213 I CA -0.425 60.853 61.300 -0.037 0.000 1.014 213 I CB 2.403 40.278 38.000 -0.208 0.000 1.242 213 I HN 0.448 nan 8.210 nan 0.000 0.430 214 T N 6.977 121.481 114.554 -0.082 0.000 2.840 214 T HA 0.546 4.896 4.350 0.000 0.000 0.287 214 T C -0.783 173.862 174.700 -0.093 0.000 0.991 214 T CA -0.421 61.634 62.100 -0.076 0.000 0.964 214 T CB 1.024 69.858 68.868 -0.057 0.000 0.954 214 T HN 0.293 nan 8.240 nan 0.000 0.438 215 L N 4.163 125.327 121.223 -0.098 0.000 2.316 215 L HA 0.581 4.921 4.340 0.000 0.000 0.280 215 L C 0.506 177.310 176.870 -0.111 0.000 1.006 215 L CA -0.869 53.893 54.840 -0.131 0.000 0.836 215 L CB 1.354 43.322 42.059 -0.151 0.000 1.221 215 L HN 0.725 nan 8.230 nan 0.000 0.418 216 T N -2.234 112.252 114.554 -0.113 0.000 2.912 216 T HA 0.551 4.901 4.350 0.000 0.000 0.288 216 T C -0.901 173.749 174.700 -0.084 0.000 1.030 216 T CA -0.678 61.396 62.100 -0.044 0.000 1.020 216 T CB 1.638 70.493 68.868 -0.021 0.000 1.056 216 T HN 0.351 nan 8.240 nan 0.000 0.480 217 W N 0.739 122.111 121.300 0.119 0.000 2.496 217 W HA 0.616 5.276 4.660 0.000 0.000 0.327 217 W C 0.281 176.898 176.519 0.165 0.000 1.086 217 W CA -0.511 56.942 57.345 0.179 0.000 1.222 217 W CB 1.863 31.415 29.460 0.153 0.000 1.304 217 W HN 0.683 nan 8.180 nan 0.000 0.547 218 Q N 2.281 122.437 119.800 0.593 0.000 2.375 218 Q HA 0.487 4.827 4.340 0.000 0.000 0.271 218 Q C -0.967 175.191 176.000 0.263 0.000 1.074 218 Q CA -0.982 55.023 55.803 0.336 0.000 0.808 218 Q CB 2.115 31.047 28.738 0.324 0.000 1.327 218 Q HN 0.414 nan 8.270 nan 0.000 0.441 219 R N 1.940 122.468 120.500 0.046 0.000 2.480 219 R HA 0.207 4.547 4.340 0.000 0.000 0.306 219 R C -1.037 175.191 176.300 -0.120 0.000 0.958 219 R CA -0.432 55.543 56.100 -0.208 0.000 0.861 219 R CB 0.778 30.827 30.300 -0.418 0.000 1.171 219 R HN 0.876 nan 8.270 nan 0.000 0.445 220 D N 3.111 123.440 120.400 -0.118 0.000 2.859 220 D HA -0.211 4.429 4.640 0.000 0.000 0.214 220 D C 0.683 176.983 176.300 0.000 0.000 1.250 220 D CA 1.353 55.331 54.000 -0.037 0.000 0.635 220 D CB -1.230 39.542 40.800 -0.046 0.000 0.961 220 D HN 0.977 nan 8.370 nan 0.000 0.395 221 G N -0.584 108.242 108.800 0.043 0.000 2.153 221 G HA2 -0.332 3.628 3.960 0.000 0.000 0.252 221 G HA3 -0.332 3.628 3.960 0.000 0.000 0.252 221 G C -0.052 174.849 174.900 0.003 0.000 0.994 221 G CA 0.388 45.516 45.100 0.047 0.000 0.698 221 G HN 1.104 nan 8.290 nan 0.000 0.521 222 E N 0.757 120.955 120.200 -0.003 0.000 2.222 222 E HA 0.421 4.771 4.350 0.000 0.000 0.267 222 E C -0.916 175.684 176.600 -0.001 0.000 0.884 222 E CA -1.038 55.354 56.400 -0.014 0.000 0.764 222 E CB 1.317 31.008 29.700 -0.014 0.000 1.169 222 E HN 0.128 nan 8.360 nan 0.000 0.413 223 D N 3.049 123.440 120.400 -0.014 0.000 2.581 223 D HA -0.100 4.540 4.640 0.000 0.000 0.238 223 D C -0.252 176.078 176.300 0.051 0.000 1.145 223 D CA 0.962 54.967 54.000 0.009 0.000 0.866 223 D CB 0.758 41.554 40.800 -0.007 0.000 1.151 223 D HN 0.421 nan 8.370 nan 0.000 0.500 224 Q N 1.564 121.432 119.800 0.113 0.000 2.341 224 Q HA 0.240 4.580 4.340 0.000 0.000 0.268 224 Q C 0.013 176.101 176.000 0.146 0.000 1.013 224 Q CA -0.447 55.436 55.803 0.134 0.000 0.798 224 Q CB 1.701 30.559 28.738 0.199 0.000 1.253 224 Q HN 0.317 nan 8.270 nan 0.000 0.457 225 T N 2.101 116.710 114.554 0.093 0.000 2.978 225 T HA 0.147 4.497 4.350 0.000 0.000 0.248 225 T C 0.007 174.741 174.700 0.057 0.000 1.018 225 T CA 0.183 62.331 62.100 0.080 0.000 1.026 225 T CB 0.271 69.173 68.868 0.056 0.000 1.032 225 T HN 0.658 nan 8.240 nan 0.000 0.485 226 Q N 2.049 121.875 119.800 0.044 0.000 2.428 226 Q HA 0.071 4.411 4.340 0.000 0.000 0.276 226 Q C -0.206 175.799 176.000 0.008 0.000 1.059 226 Q CA 0.408 56.225 55.803 0.024 0.000 0.923 226 Q CB 0.076 28.828 28.738 0.023 0.000 1.283 226 Q HN 0.424 nan 8.270 nan 0.000 0.447 227 D N 0.245 120.639 120.400 -0.009 0.000 2.689 227 D HA -0.137 4.503 4.640 0.000 0.000 0.237 227 D C -0.841 175.421 176.300 -0.063 0.000 1.148 227 D CA 1.088 55.063 54.000 -0.041 0.000 0.656 227 D CB -1.404 39.356 40.800 -0.067 0.000 1.050 227 D HN 0.391 nan 8.370 nan 0.000 0.426 228 T N 0.684 115.230 114.554 -0.013 0.000 2.840 228 T HA 0.326 4.676 4.350 0.000 0.000 0.287 228 T C -0.253 174.483 174.700 0.060 0.000 0.991 228 T CA -0.509 61.605 62.100 0.024 0.000 0.964 228 T CB 2.349 71.269 68.868 0.088 0.000 0.954 228 T HN 0.045 nan 8.240 nan 0.000 0.438 229 E N 2.774 123.039 120.200 0.110 0.000 2.191 229 E HA 0.627 4.977 4.350 0.000 0.000 0.274 229 E C -1.449 175.234 176.600 0.139 0.000 0.948 229 E CA -0.835 55.644 56.400 0.132 0.000 0.802 229 E CB 1.433 31.264 29.700 0.218 0.000 1.137 229 E HN 0.358 nan 8.360 nan 0.000 0.397 230 L N 5.234 126.429 121.223 -0.047 0.000 2.491 230 L HA 0.296 4.636 4.340 0.000 0.000 0.267 230 L C -1.053 175.590 176.870 -0.378 0.000 0.971 230 L CA -0.733 54.000 54.840 -0.179 0.000 0.857 230 L CB 1.533 43.561 42.059 -0.052 0.000 1.226 230 L HN 0.343 nan 8.230 nan 0.000 0.408 231 V N 1.454 120.912 119.914 -0.759 0.000 2.953 231 V HA 0.500 4.620 4.120 0.000 0.000 0.304 231 V C 0.312 176.172 176.094 -0.389 0.000 1.073 231 V CA -0.600 61.306 62.300 -0.657 0.000 1.064 231 V CB 1.379 32.610 31.823 -0.988 0.000 1.047 231 V HN 0.936 nan 8.190 nan 0.000 0.478 232 E N 1.758 121.806 120.200 -0.254 0.000 2.384 232 E HA 0.082 4.432 4.350 0.000 0.000 0.266 232 E C -0.155 176.379 176.600 -0.111 0.000 1.012 232 E CA -0.377 55.932 56.400 -0.153 0.000 0.901 232 E CB 0.787 30.421 29.700 -0.109 0.000 0.967 232 E HN 0.801 nan 8.360 nan 0.000 0.435 233 T N 4.844 119.365 114.554 -0.055 0.000 2.905 233 T HA 0.026 4.376 4.350 0.000 0.000 0.299 233 T C 0.189 174.936 174.700 0.078 0.000 1.024 233 T CA 0.245 62.368 62.100 0.039 0.000 1.151 233 T CB 0.061 68.944 68.868 0.025 0.000 0.987 233 T HN 0.480 nan 8.240 nan 0.000 0.535 234 R N 3.502 124.107 120.500 0.174 0.000 2.854 234 R HA 0.623 4.963 4.340 0.000 0.000 0.271 234 R C -3.250 173.231 176.300 0.303 0.000 0.994 234 R CA -2.547 53.668 56.100 0.192 0.000 0.945 234 R CB 1.260 31.628 30.300 0.113 0.000 1.194 234 R HN 0.251 nan 8.270 nan 0.000 0.476 235 P HA 0.141 nan 4.420 nan 0.000 0.286 235 P C 0.016 177.232 177.300 -0.140 0.000 1.269 235 P CA -0.216 62.825 63.100 -0.099 0.000 0.787 235 P CB 1.639 33.314 31.700 -0.041 0.000 0.920 236 A N 3.591 126.250 122.820 -0.268 0.000 1.930 236 A HA 0.204 4.524 4.320 0.000 0.000 0.217 236 A C 1.643 179.155 177.584 -0.119 0.000 1.175 236 A CA 1.713 53.666 52.037 -0.141 0.000 0.627 236 A CB -1.429 17.479 19.000 -0.154 0.000 0.815 236 A HN 0.705 nan 8.150 nan 0.000 0.443 237 G N -0.711 107.984 108.800 -0.174 0.000 2.168 237 G HA2 -0.165 3.795 3.960 0.000 0.000 0.197 237 G HA3 -0.165 3.795 3.960 0.000 0.000 0.197 237 G C -0.006 174.827 174.900 -0.111 0.000 0.997 237 G CA 0.761 45.791 45.100 -0.117 0.000 0.658 237 G HN 0.933 nan 8.290 nan 0.000 0.513 238 D N -0.986 119.329 120.400 -0.142 0.000 2.620 238 D HA 0.437 5.077 4.640 0.000 0.000 0.260 238 D C 1.504 177.722 176.300 -0.138 0.000 1.367 238 D CA 0.389 54.323 54.000 -0.110 0.000 0.805 238 D CB -0.257 40.492 40.800 -0.084 0.000 1.096 238 D HN 1.471 nan 8.370 nan 0.000 0.488 239 G N 0.369 109.054 108.800 -0.193 0.000 2.199 239 G HA2 -0.294 3.666 3.960 0.000 0.000 0.254 239 G HA3 -0.294 3.666 3.960 0.000 0.000 0.254 239 G C 0.566 175.311 174.900 -0.259 0.000 0.982 239 G CA 0.646 45.628 45.100 -0.197 0.000 0.632 239 G HN 0.746 nan 8.290 nan 0.000 0.529 240 T N -1.402 112.954 114.554 -0.330 0.000 2.893 240 T HA 0.801 5.151 4.350 0.000 0.000 0.279 240 T C -0.206 174.017 174.700 -0.795 0.000 0.991 240 T CA -0.665 61.248 62.100 -0.312 0.000 0.950 240 T CB 2.029 70.814 68.868 -0.139 0.000 1.223 240 T HN 0.354 nan 8.240 nan 0.000 0.585 241 F N -0.332 119.346 119.950 -0.454 0.000 2.603 241 F HA 0.554 5.081 4.527 0.000 0.000 0.317 241 F C 0.050 175.395 175.800 -0.758 0.000 1.066 241 F CA -1.047 56.544 58.000 -0.682 0.000 0.941 241 F CB 2.487 40.949 39.000 -0.897 0.000 1.291 241 F HN 0.498 nan 8.300 nan 0.000 0.472 242 Q N 1.443 121.261 119.800 0.030 0.000 2.397 242 Q HA 0.651 4.991 4.340 0.000 0.000 0.275 242 Q C -1.407 174.876 176.000 0.471 0.000 1.090 242 Q CA -1.276 54.759 55.803 0.387 0.000 0.809 242 Q CB 3.723 32.666 28.738 0.341 0.000 1.362 242 Q HN 0.522 nan 8.270 nan 0.000 0.431 243 K N 1.550 122.247 120.400 0.495 0.000 2.556 243 K HA 0.554 4.874 4.320 0.000 0.000 0.274 243 K C -1.984 174.689 176.600 0.122 0.000 0.966 243 K CA -0.649 55.747 56.287 0.181 0.000 0.865 243 K CB 2.053 34.644 32.500 0.152 0.000 1.444 243 K HN 0.768 nan 8.250 nan 0.000 0.433 244 W N 0.931 122.137 121.300 -0.158 0.000 3.167 244 W HA 0.799 5.459 4.660 0.000 0.000 0.324 244 W C -1.976 174.400 176.519 -0.238 0.000 1.230 244 W CA -1.068 56.051 57.345 -0.376 0.000 1.184 244 W CB 1.222 30.072 29.460 -1.017 0.000 1.414 244 W HN 0.684 nan 8.180 nan 0.000 0.551 245 A N 1.558 124.597 122.820 0.365 0.000 2.386 245 A HA 0.931 5.252 4.320 0.000 0.000 0.311 245 A C -1.265 176.733 177.584 0.691 0.000 1.068 245 A CA -0.521 51.798 52.037 0.469 0.000 0.743 245 A CB 1.428 20.571 19.000 0.237 0.000 1.258 245 A HN 1.352 nan 8.150 nan 0.000 0.429 246 A N 1.105 124.290 122.820 0.608 0.000 2.498 246 A HA 0.801 5.121 4.320 0.000 0.000 0.298 246 A C -0.872 176.641 177.584 -0.118 0.000 1.075 246 A CA -0.517 51.670 52.037 0.250 0.000 0.714 246 A CB 1.462 20.474 19.000 0.020 0.000 1.299 246 A HN 1.608 nan 8.150 nan 0.000 0.407 247 V N 0.578 120.155 119.914 -0.561 0.000 2.769 247 V HA 0.721 4.841 4.120 0.000 0.000 0.312 247 V C 0.111 175.919 176.094 -0.477 0.000 1.061 247 V CA -0.833 61.086 62.300 -0.635 0.000 0.931 247 V CB 1.427 32.623 31.823 -1.045 0.000 1.010 247 V HN 1.153 nan 8.190 nan 0.000 0.433 248 V N 1.762 121.472 119.914 -0.339 0.000 2.439 248 V HA 0.882 5.002 4.120 0.000 0.000 0.282 248 V C -0.014 175.876 176.094 -0.340 0.000 1.039 248 V CA -0.512 61.613 62.300 -0.292 0.000 0.913 248 V CB 1.118 32.836 31.823 -0.175 0.000 0.983 248 V HN 1.137 nan 8.190 nan 0.000 0.460 249 V N 1.864 121.559 119.914 -0.364 0.000 2.823 249 V HA 0.756 4.876 4.120 0.000 0.000 0.312 249 V C -2.685 173.311 176.094 -0.164 0.000 1.072 249 V CA -2.655 59.422 62.300 -0.371 0.000 0.937 249 V CB 1.856 33.245 31.823 -0.722 0.000 1.013 249 V HN 0.768 nan 8.190 nan 0.000 0.430 250 P HA 0.057 nan 4.420 nan 0.000 0.261 250 P C 0.195 177.503 177.300 0.013 0.000 1.173 250 P CA 0.490 63.594 63.100 0.008 0.000 0.760 250 P CB 0.249 31.982 31.700 0.055 0.000 0.783 251 S N 1.895 117.607 115.700 0.021 0.000 2.558 251 S HA 0.302 4.772 4.470 0.000 0.000 0.293 251 S C 1.609 176.246 174.600 0.061 0.000 1.292 251 S CA 0.323 58.545 58.200 0.038 0.000 1.063 251 S CB -0.332 62.883 63.200 0.025 0.000 0.831 251 S HN 0.953 nan 8.310 nan 0.000 0.499 252 G N 2.103 110.952 108.800 0.081 0.000 2.199 252 G HA2 -0.299 3.661 3.960 0.000 0.000 0.254 252 G HA3 -0.299 3.661 3.960 0.000 0.000 0.254 252 G C 0.465 175.430 174.900 0.108 0.000 0.982 252 G CA 0.499 45.651 45.100 0.087 0.000 0.632 252 G HN 0.667 nan 8.290 nan 0.000 0.529 253 Q N -0.340 119.536 119.800 0.128 0.000 2.247 253 Q HA 0.349 4.689 4.340 0.000 0.000 0.211 253 Q C 1.959 178.137 176.000 0.295 0.000 0.861 253 Q CA 0.487 56.411 55.803 0.203 0.000 0.949 253 Q CB 0.196 29.082 28.738 0.246 0.000 1.115 253 Q HN 0.556 nan 8.270 nan 0.000 0.507 254 E N 0.487 120.803 120.200 0.194 0.000 2.164 254 E HA -0.276 4.074 4.350 0.000 0.000 0.206 254 E C 1.535 178.345 176.600 0.350 0.000 1.032 254 E CA 1.485 58.013 56.400 0.213 0.000 0.832 254 E CB 0.048 29.898 29.700 0.250 0.000 0.742 254 E HN 0.274 nan 8.360 nan 0.000 0.460 255 Q N -0.261 119.705 119.800 0.277 0.000 2.436 255 Q HA -0.026 4.314 4.340 0.000 0.000 0.209 255 Q C 1.714 177.844 176.000 0.217 0.000 0.965 255 Q CA 0.578 56.519 55.803 0.229 0.000 0.910 255 Q CB 0.105 28.930 28.738 0.144 0.000 0.980 255 Q HN 0.244 nan 8.270 nan 0.000 0.491 256 R N -0.141 120.504 120.500 0.241 0.000 2.189 256 R HA -0.018 4.322 4.340 0.000 0.000 0.218 256 R C 0.098 176.370 176.300 -0.047 0.000 1.074 256 R CA 0.469 56.580 56.100 0.019 0.000 0.991 256 R CB -0.007 30.175 30.300 -0.196 0.000 0.883 256 R HN 0.233 nan 8.270 nan 0.000 0.457 257 Y N 0.269 120.666 120.300 0.163 0.000 2.360 257 Y HA 0.273 4.823 4.550 0.000 0.000 0.337 257 Y C 0.659 176.778 175.900 0.365 0.000 1.039 257 Y CA -0.962 57.292 58.100 0.256 0.000 1.109 257 Y CB 1.573 40.128 38.460 0.158 0.000 1.201 257 Y HN -0.149 nan 8.280 nan 0.000 0.458 258 T N -1.195 113.688 114.554 0.548 0.000 2.893 258 T HA 0.494 4.844 4.350 0.000 0.000 0.291 258 T C -0.964 173.812 174.700 0.127 0.000 1.028 258 T CA -0.831 61.440 62.100 0.285 0.000 0.995 258 T CB 1.430 70.310 68.868 0.021 0.000 1.051 258 T HN 0.756 nan 8.240 nan 0.000 0.470 259 c N 3.212 121.601 118.600 -0.352 0.000 2.319 259 c HA 0.560 5.130 4.570 0.000 0.000 0.335 259 c C -0.344 173.426 174.090 -0.534 0.000 1.274 259 c CA -0.379 55.494 56.329 -0.759 0.000 1.806 259 c CB -0.822 41.120 42.510 -0.947 0.000 2.329 259 c HN 0.969 nan 8.230 nan 0.000 0.524 260 H N 4.303 123.188 119.070 -0.309 0.000 2.539 260 H HA 0.480 5.036 4.556 0.000 0.000 0.332 260 H C -0.779 174.445 175.328 -0.174 0.000 1.031 260 H CA -0.471 55.475 56.048 -0.169 0.000 1.206 260 H CB 1.699 31.401 29.762 -0.100 0.000 1.446 260 H HN 0.405 nan 8.280 nan 0.000 0.496 261 V N 4.088 123.972 119.914 -0.051 0.000 2.459 261 V HA 0.197 4.317 4.120 0.000 0.000 0.295 261 V C -0.278 175.795 176.094 -0.034 0.000 1.029 261 V CA -0.538 61.716 62.300 -0.076 0.000 0.874 261 V CB 1.941 33.701 31.823 -0.106 0.000 0.985 261 V HN 0.760 nan 8.190 nan 0.000 0.438 262 Q N 3.905 123.683 119.800 -0.037 0.000 2.356 262 Q HA 0.600 4.940 4.340 0.000 0.000 0.270 262 Q C -1.213 174.803 176.000 0.027 0.000 1.058 262 Q CA -0.617 55.181 55.803 -0.007 0.000 0.802 262 Q CB 2.533 31.259 28.738 -0.021 0.000 1.303 262 Q HN 0.828 nan 8.270 nan 0.000 0.444 263 H N 1.245 120.267 119.070 -0.079 0.000 3.121 263 H HA 0.034 4.590 4.556 0.000 0.000 0.337 263 H C -0.263 175.048 175.328 -0.028 0.000 1.198 263 H CA -0.135 55.867 56.048 -0.077 0.000 1.274 263 H CB 1.844 31.540 29.762 -0.111 0.000 1.954 263 H HN 0.865 nan 8.280 nan 0.000 0.531 264 E N 2.471 122.394 120.200 -0.461 0.000 2.130 264 E HA -0.136 4.215 4.350 0.000 0.000 0.196 264 E C 1.734 178.321 176.600 -0.021 0.000 0.998 264 E CA 1.563 57.825 56.400 -0.230 0.000 0.806 264 E CB -0.174 29.346 29.700 -0.300 0.000 0.738 264 E HN 0.759 nan 8.360 nan 0.000 0.459 265 G N 0.091 109.001 108.800 0.183 0.000 2.559 265 G HA2 -0.074 3.886 3.960 0.000 0.000 0.216 265 G HA3 -0.074 3.886 3.960 0.000 0.000 0.216 265 G C 0.494 175.510 174.900 0.194 0.000 1.126 265 G CA 0.074 45.347 45.100 0.289 0.000 0.778 265 G HN 0.062 nan 8.290 nan 0.000 0.543 266 L N 0.487 121.810 121.223 0.167 0.000 2.282 266 L HA 0.293 4.633 4.340 0.000 0.000 0.288 266 L C -1.263 175.644 176.870 0.061 0.000 1.033 266 L CA -1.876 53.022 54.840 0.097 0.000 0.807 266 L CB 2.144 44.251 42.059 0.080 0.000 1.209 266 L HN -0.097 nan 8.230 nan 0.000 0.423 267 P HA -0.080 nan 4.420 nan 0.000 0.215 267 P C -0.213 177.103 177.300 0.027 0.000 1.153 267 P CA 1.314 64.435 63.100 0.035 0.000 0.853 267 P CB 0.268 31.987 31.700 0.031 0.000 0.788 268 K N -1.039 119.377 120.400 0.027 0.000 2.426 268 K HA 0.358 4.678 4.320 0.000 0.000 0.251 268 K C -2.677 173.937 176.600 0.024 0.000 0.941 268 K CA -2.314 53.986 56.287 0.022 0.000 0.808 268 K CB 1.792 34.303 32.500 0.019 0.000 1.265 268 K HN -0.148 nan 8.250 nan 0.000 0.432 269 P HA 0.025 nan 4.420 nan 0.000 0.266 269 P C -0.331 176.978 177.300 0.015 0.000 1.195 269 P CA 0.080 63.194 63.100 0.023 0.000 0.768 269 P CB 0.576 32.297 31.700 0.034 0.000 0.838 270 L N 2.341 123.561 121.223 -0.004 0.000 2.395 270 L HA 0.287 4.627 4.340 0.000 0.000 0.269 270 L C 0.717 177.538 176.870 -0.082 0.000 1.133 270 L CA 0.140 54.961 54.840 -0.031 0.000 0.812 270 L CB 0.786 42.822 42.059 -0.037 0.000 1.125 270 L HN 0.365 nan 8.230 nan 0.000 0.452 271 T N 3.869 118.353 114.554 -0.116 0.000 2.809 271 T HA 0.585 4.935 4.350 0.000 0.000 0.284 271 T C -0.573 174.024 174.700 -0.172 0.000 0.992 271 T CA -0.464 61.483 62.100 -0.254 0.000 0.957 271 T CB 1.463 70.188 68.868 -0.239 0.000 0.942 271 T HN 0.113 nan 8.240 nan 0.000 0.439 272 L N 2.912 124.017 121.223 -0.197 0.000 2.346 272 L HA 0.677 5.017 4.340 0.000 0.000 0.274 272 L C 0.180 177.051 176.870 0.002 0.000 1.007 272 L CA -0.561 54.238 54.840 -0.068 0.000 0.818 272 L CB 1.743 43.781 42.059 -0.036 0.000 1.284 272 L HN 0.424 nan 8.230 nan 0.000 0.424 273 R N 1.805 122.356 120.500 0.086 0.000 2.628 273 R HA 0.251 4.591 4.340 0.000 0.000 0.288 273 R C -1.129 175.319 176.300 0.247 0.000 0.980 273 R CA -0.689 55.520 56.100 0.181 0.000 0.891 273 R CB 1.609 31.981 30.300 0.120 0.000 1.188 273 R HN 0.778 nan 8.270 nan 0.000 0.450 274 W N 4.635 126.011 121.300 0.126 0.000 2.314 274 W HA -0.030 4.630 4.660 0.000 0.000 0.339 274 W C -1.041 175.495 176.519 0.028 0.000 1.293 274 W CA 0.604 57.996 57.345 0.078 0.000 1.288 274 W CB 0.629 30.127 29.460 0.063 0.000 1.186 274 W HN 0.586 nan 8.180 nan 0.000 0.566 275 E N 6.864 126.650 120.200 -0.691 0.000 2.675 275 E HA 0.172 4.522 4.350 0.000 0.000 0.236 275 E C -1.664 174.277 176.600 -1.099 0.000 1.059 275 E CA -1.555 54.422 56.400 -0.705 0.000 0.775 275 E CB 0.879 30.390 29.700 -0.316 0.000 1.356 275 E HN 0.298 nan 8.360 nan 0.000 0.403 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 62.653 63.100 -0.745 0.000 0.800 276 P CB 0.000 31.489 31.700 -0.351 0.000 0.726