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 1eey_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 5.289 3.960 2.215 0.000 0.244 1 G C 0.000 174.818 174.900 -0.137 0.000 0.946 1 G CA 0.000 45.075 45.100 -0.042 0.000 0.502 2 S N -0.009 115.559 115.700 -0.220 0.000 2.593 2 S HA 0.650 6.450 4.470 2.215 0.000 0.269 2 S C -0.493 173.798 174.600 -0.515 0.000 1.334 2 S CA -0.247 57.830 58.200 -0.206 0.000 1.015 2 S CB 0.386 63.515 63.200 -0.118 0.000 0.912 2 S HN 0.510 nan 8.310 nan 0.000 0.541 3 H N -0.204 118.850 119.070 -0.027 0.000 3.008 3 H HA 0.609 6.493 4.556 2.213 0.000 0.354 3 H C -0.708 174.598 175.328 -0.037 0.000 1.252 3 H CA -0.620 55.391 56.048 -0.061 0.000 1.117 3 H CB 1.880 31.542 29.762 -0.166 0.000 1.857 3 H HN 0.709 nan 8.280 nan 0.000 0.547 4 S N 0.861 116.635 115.700 0.123 0.000 2.570 4 S HA 0.613 6.412 4.470 2.215 0.000 0.270 4 S C -0.946 173.730 174.600 0.126 0.000 1.149 4 S CA -0.976 57.285 58.200 0.102 0.000 0.837 4 S CB 2.768 66.007 63.200 0.064 0.000 1.124 4 S HN 0.604 nan 8.310 nan 0.000 0.465 5 M N 2.411 122.099 119.600 0.146 0.000 2.263 5 M HA 0.635 6.444 4.480 2.215 0.000 0.295 5 M C -1.623 174.762 176.300 0.142 0.000 1.028 5 M CA -0.355 55.053 55.300 0.181 0.000 0.921 5 M CB 1.591 34.334 32.600 0.238 0.000 1.601 5 M HN 0.966 nan 8.290 nan 0.000 0.440 6 R N 3.147 123.677 120.500 0.050 0.000 2.668 6 R HA 0.487 6.156 4.340 2.215 0.000 0.272 6 R C -2.208 173.849 176.300 -0.405 0.000 1.019 6 R CA -0.883 55.126 56.100 -0.152 0.000 0.894 6 R CB 1.294 31.409 30.300 -0.307 0.000 1.228 6 R HN 0.606 nan 8.270 nan 0.000 0.460 7 Y N 1.153 121.170 120.300 -0.472 0.000 2.352 7 Y HA 0.472 6.305 4.550 2.139 0.000 0.339 7 Y C -0.572 174.687 175.900 -1.067 0.000 0.992 7 Y CA -0.682 57.004 58.100 -0.690 0.000 1.100 7 Y CB 1.624 39.627 38.460 -0.763 0.000 1.192 7 Y HN 0.420 nan 8.280 nan 0.000 0.458 8 F N 3.799 123.395 119.950 -0.590 0.000 2.444 8 F HA 0.566 6.469 4.527 2.294 0.000 0.342 8 F C -1.044 174.320 175.800 -0.726 0.000 1.121 8 F CA -0.978 56.748 58.000 -0.456 0.000 0.997 8 F CB 0.939 39.813 39.000 -0.210 0.000 1.130 8 F HN 0.221 nan 8.300 nan 0.000 0.454 9 F N 0.857 120.823 119.950 0.027 0.000 2.518 9 F HA 0.585 4.296 4.527 -1.361 0.000 0.323 9 F C -0.146 175.527 175.800 -0.210 0.000 1.129 9 F CA -0.874 57.028 58.000 -0.164 0.000 0.920 9 F CB 2.200 41.137 39.000 -0.104 0.000 1.160 9 F HN 0.224 nan 8.300 nan 0.000 0.440 10 T N 1.351 115.811 114.554 -0.156 0.000 2.812 10 T HA 0.475 6.154 4.350 2.215 0.000 0.282 10 T C -0.801 173.859 174.700 -0.068 0.000 0.990 10 T CA -0.813 61.232 62.100 -0.092 0.000 0.960 10 T CB 1.628 70.450 68.868 -0.076 0.000 0.948 10 T HN 0.522 nan 8.240 nan 0.000 0.438 11 S N 2.533 118.275 115.700 0.070 0.000 2.519 11 S HA 0.727 6.526 4.470 2.215 0.000 0.309 11 S C -0.991 173.709 174.600 0.166 0.000 1.100 11 S CA -0.530 57.801 58.200 0.219 0.000 1.059 11 S CB 0.663 64.064 63.200 0.335 0.000 1.008 11 S HN 0.491 nan 8.310 nan 0.000 0.478 12 V N 4.846 124.851 119.914 0.151 0.000 2.482 12 V HA 0.467 5.916 4.120 2.215 0.000 0.295 12 V C 0.161 176.324 176.094 0.115 0.000 1.026 12 V CA -0.895 61.473 62.300 0.113 0.000 0.856 12 V CB 1.655 33.514 31.823 0.060 0.000 1.001 12 V HN 1.013 nan 8.190 nan 0.000 0.424 13 S N 5.039 120.815 115.700 0.126 0.000 2.576 13 S HA 0.502 6.302 4.470 2.215 0.000 0.276 13 S C 0.032 174.671 174.600 0.065 0.000 1.339 13 S CA -0.579 57.687 58.200 0.111 0.000 1.039 13 S CB 0.677 63.966 63.200 0.147 0.000 0.902 13 S HN 0.711 nan 8.310 nan 0.000 0.516 14 R N 1.591 122.126 120.500 0.057 0.000 2.585 14 R HA 0.295 5.964 4.340 2.215 0.000 0.278 14 R C -3.021 173.299 176.300 0.032 0.000 1.663 14 R CA -1.722 54.398 56.100 0.034 0.000 1.592 14 R CB 0.920 31.239 30.300 0.033 0.000 1.200 14 R HN 0.462 nan 8.270 nan 0.000 0.611 15 P HA -0.075 nan 4.420 nan 0.000 0.258 15 P C 0.874 178.187 177.300 0.021 0.000 1.172 15 P CA 1.263 64.381 63.100 0.030 0.000 0.762 15 P CB 0.642 32.359 31.700 0.028 0.000 0.764 16 G N 3.690 112.504 108.800 0.022 0.000 2.196 16 G HA2 -0.344 4.945 3.960 2.215 0.000 0.268 16 G HA3 -0.344 4.945 3.960 2.215 0.000 0.268 16 G C 0.768 175.676 174.900 0.014 0.000 0.975 16 G CA -0.014 45.096 45.100 0.017 0.000 0.648 16 G HN 0.581 nan 8.290 nan 0.000 0.538 17 R N -0.025 120.485 120.500 0.017 0.000 2.613 17 R HA 0.480 6.149 4.340 2.215 0.000 0.361 17 R C 1.389 177.700 176.300 0.019 0.000 1.072 17 R CA 0.454 56.563 56.100 0.014 0.000 1.089 17 R CB 0.445 30.752 30.300 0.011 0.000 1.343 17 R HN 1.318 nan 8.270 nan 0.000 0.571 18 G N 1.565 110.378 108.800 0.022 0.000 2.508 18 G HA2 -0.292 4.997 3.960 2.215 0.000 0.220 18 G HA3 -0.292 4.997 3.960 2.215 0.000 0.220 18 G C -0.632 174.288 174.900 0.035 0.000 1.287 18 G CA -0.591 44.524 45.100 0.025 0.000 0.916 18 G HN 0.274 nan 8.290 nan 0.000 0.574 19 E N 1.866 122.089 120.200 0.039 0.000 2.418 19 E HA 0.495 6.174 4.350 2.215 0.000 0.261 19 E C -1.925 174.716 176.600 0.068 0.000 1.070 19 E CA -0.614 55.817 56.400 0.053 0.000 0.931 19 E CB 0.437 30.171 29.700 0.056 0.000 0.954 19 E HN 0.346 nan 8.360 nan 0.000 0.439 20 P HA 0.138 nan 4.420 nan 0.000 0.275 20 P C -1.124 176.263 177.300 0.144 0.000 1.228 20 P CA -0.295 62.873 63.100 0.114 0.000 0.786 20 P CB 0.629 32.409 31.700 0.134 0.000 0.927 21 R N 2.827 123.407 120.500 0.133 0.000 2.389 21 R HA 0.444 6.113 4.340 2.215 0.000 0.295 21 R C -1.482 174.957 176.300 0.232 0.000 1.075 21 R CA 0.044 56.224 56.100 0.134 0.000 1.005 21 R CB -0.587 29.753 30.300 0.068 0.000 0.987 21 R HN 0.360 nan 8.270 nan 0.000 0.452 22 F N 5.750 125.747 119.950 0.077 0.000 2.539 22 F HA 0.572 6.402 4.527 2.171 0.000 0.318 22 F C -1.293 174.584 175.800 0.129 0.000 1.135 22 F CA -1.003 57.075 58.000 0.130 0.000 0.915 22 F CB 1.173 40.305 39.000 0.220 0.000 1.176 22 F HN 0.415 nan 8.300 nan 0.000 0.440 23 I N 5.434 125.637 120.570 -0.611 0.000 2.533 23 I HA 0.718 6.218 4.170 2.215 0.000 0.290 23 I C -0.917 174.880 176.117 -0.533 0.000 1.056 23 I CA -0.943 60.102 61.300 -0.425 0.000 1.057 23 I CB 1.940 39.807 38.000 -0.220 0.000 1.240 23 I HN 0.737 nan 8.210 nan 0.000 0.423 24 A N 5.935 128.586 122.820 -0.281 0.000 2.386 24 A HA 0.941 6.590 4.320 2.215 0.000 0.311 24 A C -0.854 176.643 177.584 -0.144 0.000 1.068 24 A CA -0.601 51.296 52.037 -0.233 0.000 0.743 24 A CB 1.946 20.971 19.000 0.040 0.000 1.258 24 A HN 0.661 nan 8.150 nan 0.000 0.429 25 V N -0.917 118.886 119.914 -0.184 0.000 2.971 25 V HA 0.984 6.434 4.120 2.215 0.000 0.309 25 V C -0.048 175.987 176.094 -0.099 0.000 1.130 25 V CA -0.088 62.137 62.300 -0.125 0.000 0.964 25 V CB 1.458 33.249 31.823 -0.053 0.000 1.029 25 V HN 1.617 nan 8.190 nan 0.000 0.427 26 G N 1.526 110.122 108.800 -0.339 0.000 2.495 26 G HA2 0.747 6.036 3.960 2.215 0.000 0.318 26 G HA3 0.747 6.036 3.960 2.215 0.000 0.318 26 G C -2.058 172.693 174.900 -0.249 0.000 1.257 26 G CA -0.715 44.060 45.100 -0.542 0.000 0.962 26 G HN 0.718 nan 8.290 nan 0.000 0.483 27 Y N -0.101 120.311 120.300 0.186 0.000 2.512 27 Y HA 0.547 6.414 4.550 2.194 0.000 0.348 27 Y C -0.265 175.865 175.900 0.383 0.000 0.990 27 Y CA -0.820 57.517 58.100 0.395 0.000 1.033 27 Y CB 2.962 41.600 38.460 0.296 0.000 1.259 27 Y HN 0.380 nan 8.280 nan 0.000 0.461 28 V N 3.960 124.160 119.914 0.476 0.000 2.376 28 V HA 0.314 5.763 4.120 2.215 0.000 0.287 28 V C -0.353 175.929 176.094 0.313 0.000 1.015 28 V CA -0.739 61.711 62.300 0.250 0.000 0.834 28 V CB 0.805 32.656 31.823 0.046 0.000 1.001 28 V HN 0.986 nan 8.190 nan 0.000 0.428 29 D N 3.309 123.863 120.400 0.257 0.000 3.845 29 D HA -0.226 5.743 4.640 2.215 0.000 0.144 29 D C 0.518 176.988 176.300 0.284 0.000 0.889 29 D CA 1.792 55.923 54.000 0.218 0.000 1.096 29 D CB -0.317 40.627 40.800 0.240 0.000 0.515 29 D HN 0.689 nan 8.370 nan 0.000 0.525 30 D N 0.642 121.253 120.400 0.352 0.000 2.388 30 D HA 0.141 6.110 4.640 2.215 0.000 0.221 30 D C -0.243 176.472 176.300 0.692 0.000 1.133 30 D CA 0.410 54.687 54.000 0.462 0.000 0.831 30 D CB 0.321 41.334 40.800 0.354 0.000 0.962 30 D HN 0.057 nan 8.370 nan 0.000 0.502 31 T N 1.004 115.935 114.554 0.628 0.000 2.770 31 T HA 0.174 5.853 4.350 2.215 0.000 0.283 31 T C 0.035 174.932 174.700 0.327 0.000 0.988 31 T CA -0.532 61.849 62.100 0.469 0.000 0.957 31 T CB 2.512 71.631 68.868 0.419 0.000 0.930 31 T HN -0.060 nan 8.240 nan 0.000 0.443 32 Q N 2.343 122.103 119.800 -0.066 0.000 2.327 32 Q HA 0.305 5.974 4.340 2.215 0.000 0.254 32 Q C -0.208 175.724 176.000 -0.113 0.000 0.952 32 Q CA -0.207 55.248 55.803 -0.581 0.000 0.884 32 Q CB 0.376 28.627 28.738 -0.810 0.000 1.224 32 Q HN 0.820 nan 8.270 nan 0.000 0.422 33 F N 2.052 121.800 119.950 -0.338 0.000 2.834 33 F HA 0.307 6.162 4.527 2.213 0.000 0.332 33 F C -0.425 175.228 175.800 -0.246 0.000 1.056 33 F CA -0.373 57.396 58.000 -0.385 0.000 1.178 33 F CB 0.193 38.834 39.000 -0.598 0.000 1.037 33 F HN 0.186 nan 8.300 nan 0.000 0.580 34 V N 0.230 119.730 119.914 -0.691 0.000 3.188 34 V HA 0.870 6.319 4.120 2.215 0.000 0.305 34 V C -0.887 175.050 176.094 -0.261 0.000 1.232 34 V CA -1.126 60.960 62.300 -0.357 0.000 1.043 34 V CB 2.030 33.674 31.823 -0.299 0.000 1.068 34 V HN 0.637 nan 8.190 nan 0.000 0.439 35 R N 1.295 121.744 120.500 -0.084 0.000 2.716 35 R HA 0.825 6.494 4.340 2.215 0.000 0.271 35 R C -2.421 173.944 176.300 0.108 0.000 1.028 35 R CA -0.674 55.399 56.100 -0.045 0.000 0.883 35 R CB 2.024 32.264 30.300 -0.101 0.000 1.250 35 R HN 1.072 nan 8.270 nan 0.000 0.465 36 F N 1.513 121.433 119.950 -0.050 0.000 2.588 36 F HA 0.424 6.280 4.527 2.215 0.000 0.318 36 F C -1.837 173.960 175.800 -0.006 0.000 1.155 36 F CA -0.723 57.285 58.000 0.013 0.000 0.967 36 F CB 2.332 41.391 39.000 0.099 0.000 1.236 36 F HN 0.685 nan 8.300 nan 0.000 0.455 37 D N 3.179 123.123 120.400 -0.761 0.000 2.505 37 D HA 0.182 6.151 4.640 2.215 0.000 0.250 37 D C 0.776 176.658 176.300 -0.697 0.000 1.164 37 D CA 0.159 53.842 54.000 -0.528 0.000 0.870 37 D CB 2.071 42.695 40.800 -0.293 0.000 1.160 37 D HN 0.588 nan 8.370 nan 0.000 0.549 38 S N 2.723 118.181 115.700 -0.404 0.000 2.420 38 S HA -0.214 5.585 4.470 2.215 0.000 0.237 38 S C 0.928 175.462 174.600 -0.111 0.000 1.023 38 S CA 1.078 59.193 58.200 -0.141 0.000 0.991 38 S CB 0.045 63.367 63.200 0.202 0.000 0.792 38 S HN 0.381 nan 8.310 nan 0.000 0.488 39 D N 1.803 122.132 120.400 -0.118 0.000 2.339 39 D HA 0.473 6.442 4.640 2.215 0.000 0.217 39 D C 0.747 176.986 176.300 -0.103 0.000 1.050 39 D CA 0.572 54.525 54.000 -0.078 0.000 0.856 39 D CB 0.171 40.939 40.800 -0.054 0.000 0.922 39 D HN 0.626 nan 8.370 nan 0.000 0.518 40 A N 0.271 122.991 122.820 -0.167 0.000 2.332 40 A HA 0.580 6.229 4.320 2.215 0.000 0.258 40 A C 1.530 179.051 177.584 -0.106 0.000 1.087 40 A CA 0.217 52.166 52.037 -0.146 0.000 0.802 40 A CB 0.676 19.559 19.000 -0.195 0.000 1.042 40 A HN 0.130 nan 8.150 nan 0.000 0.489 41 A N 0.586 123.360 122.820 -0.077 0.000 1.929 41 A HA -0.013 5.636 4.320 2.215 0.000 0.216 41 A C 2.397 179.961 177.584 -0.033 0.000 1.176 41 A CA 2.136 54.144 52.037 -0.048 0.000 0.628 41 A CB -1.073 17.903 19.000 -0.041 0.000 0.816 41 A HN 1.623 nan 8.150 nan 0.000 0.444 42 S N -1.850 113.825 115.700 -0.042 0.000 2.383 42 S HA -0.174 5.625 4.470 2.215 0.000 0.227 42 S C 0.910 175.532 174.600 0.036 0.000 1.026 42 S CA 1.254 59.446 58.200 -0.013 0.000 0.981 42 S CB -0.289 62.894 63.200 -0.028 0.000 0.818 42 S HN 0.528 nan 8.310 nan 0.000 0.472 43 Q N 0.256 120.076 119.800 0.032 0.000 2.487 43 Q HA -0.123 5.547 4.340 2.215 0.000 0.279 43 Q C -0.497 175.719 176.000 0.360 0.000 1.228 43 Q CA 0.976 56.884 55.803 0.175 0.000 0.873 43 Q CB -1.657 27.173 28.738 0.153 0.000 1.260 43 Q HN 0.774 nan 8.270 nan 0.000 0.471 44 R N -0.746 119.940 120.500 0.311 0.000 2.808 44 R HA 0.596 6.265 4.340 2.215 0.000 0.272 44 R C -0.058 176.487 176.300 0.407 0.000 0.995 44 R CA -1.237 55.057 56.100 0.324 0.000 0.917 44 R CB 0.937 31.332 30.300 0.159 0.000 1.217 44 R HN 0.083 nan 8.270 nan 0.000 0.471 45 M N 1.723 121.545 119.600 0.370 0.000 2.239 45 M HA 0.108 5.918 4.480 2.215 0.000 0.348 45 M C -0.791 175.669 176.300 0.266 0.000 1.239 45 M CA 1.065 56.592 55.300 0.378 0.000 1.114 45 M CB 0.455 33.267 32.600 0.353 0.000 1.641 45 M HN 0.408 nan 8.290 nan 0.000 0.453 46 E N 5.926 126.204 120.200 0.130 0.000 2.288 46 E HA 0.533 6.212 4.350 2.215 0.000 0.268 46 E C -2.603 173.898 176.600 -0.165 0.000 0.885 46 E CA -2.127 54.174 56.400 -0.166 0.000 0.767 46 E CB 1.556 31.164 29.700 -0.154 0.000 1.220 46 E HN 0.479 nan 8.360 nan 0.000 0.427 47 P HA 0.191 nan 4.420 nan 0.000 0.280 47 P C -0.282 176.907 177.300 -0.184 0.000 1.244 47 P CA -0.394 62.593 63.100 -0.189 0.000 0.784 47 P CB 1.100 32.604 31.700 -0.326 0.000 0.913 48 R N 1.039 121.434 120.500 -0.174 0.000 2.531 48 R HA 0.480 6.149 4.340 2.215 0.000 0.316 48 R C 0.120 176.302 176.300 -0.196 0.000 0.955 48 R CA -0.370 55.620 56.100 -0.184 0.000 1.120 48 R CB 0.490 30.672 30.300 -0.196 0.000 1.361 48 R HN 0.553 nan 8.270 nan 0.000 0.534 49 A N 0.792 123.439 122.820 -0.289 0.000 2.422 49 A HA 0.634 6.283 4.320 2.215 0.000 0.302 49 A C -2.240 175.094 177.584 -0.417 0.000 1.041 49 A CA -1.345 50.457 52.037 -0.392 0.000 0.708 49 A CB 1.983 20.546 19.000 -0.729 0.000 1.257 49 A HN -0.180 nan 8.150 nan 0.000 0.414 50 P HA -0.158 nan 4.420 nan 0.000 0.215 50 P C 1.393 178.663 177.300 -0.050 0.000 1.153 50 P CA 1.756 64.806 63.100 -0.084 0.000 0.853 50 P CB -0.063 31.651 31.700 0.023 0.000 0.788 51 W N -1.061 120.249 121.300 0.015 0.000 2.611 51 W HA 0.031 6.016 4.660 2.207 0.000 0.251 51 W C 1.064 177.596 176.519 0.021 0.000 1.265 51 W CA 0.094 57.447 57.345 0.013 0.000 1.295 51 W CB -1.205 28.249 29.460 -0.010 0.000 1.129 51 W HN -0.035 nan 8.180 nan 0.000 0.630 52 I N 1.306 121.626 120.570 -0.418 0.000 3.783 52 I HA 0.027 5.526 4.170 2.215 0.000 0.310 52 I C 2.115 178.271 176.117 0.064 0.000 1.274 52 I CA 0.602 61.733 61.300 -0.282 0.000 1.294 52 I CB -0.222 37.482 38.000 -0.493 0.000 1.051 52 I HN -0.155 nan 8.210 nan 0.000 0.435 53 E N -0.088 120.144 120.200 0.054 0.000 2.265 53 E HA -0.250 5.429 4.350 2.215 0.000 0.196 53 E C 1.617 178.327 176.600 0.183 0.000 0.996 53 E CA 0.749 57.228 56.400 0.132 0.000 0.832 53 E CB 0.008 29.711 29.700 0.006 0.000 0.756 53 E HN 0.514 nan 8.360 nan 0.000 0.491 54 Q N 0.668 120.550 119.800 0.137 0.000 2.369 54 Q HA -0.025 5.644 4.340 2.215 0.000 0.206 54 Q C 0.196 176.277 176.000 0.135 0.000 0.963 54 Q CA 0.582 56.462 55.803 0.129 0.000 0.894 54 Q CB 0.201 29.008 28.738 0.114 0.000 0.965 54 Q HN 0.113 nan 8.270 nan 0.000 0.475 55 E N 0.482 120.739 120.200 0.094 0.000 2.413 55 E HA 0.119 5.798 4.350 2.215 0.000 0.263 55 E C 0.383 177.086 176.600 0.171 0.000 1.015 55 E CA 0.372 56.755 56.400 -0.029 0.000 0.916 55 E CB 0.490 29.803 29.700 -0.646 0.000 0.947 55 E HN 0.279 nan 8.360 nan 0.000 0.440 56 G N 2.909 111.807 108.800 0.163 0.000 2.588 56 G HA2 0.129 5.418 3.960 2.215 0.000 0.278 56 G HA3 0.129 5.418 3.960 2.215 0.000 0.278 56 G C -1.381 173.708 174.900 0.316 0.000 1.307 56 G CA -0.760 44.478 45.100 0.229 0.000 1.016 56 G HN 0.337 nan 8.290 nan 0.000 0.503 57 P HA -0.114 nan 4.420 nan 0.000 0.220 57 P C 1.265 178.707 177.300 0.236 0.000 1.148 57 P CA 0.863 64.149 63.100 0.309 0.000 0.803 57 P CB 0.286 32.108 31.700 0.203 0.000 0.782 58 E N -0.415 119.891 120.200 0.178 0.000 2.110 58 E HA -0.203 5.476 4.350 2.215 0.000 0.193 58 E C 2.004 178.662 176.600 0.096 0.000 0.988 58 E CA 1.061 57.538 56.400 0.128 0.000 0.804 58 E CB -0.704 29.071 29.700 0.126 0.000 0.745 58 E HN 0.265 nan 8.360 nan 0.000 0.458 59 Y N -0.658 119.603 120.300 -0.065 0.000 2.163 59 Y HA -0.209 5.672 4.550 2.218 0.000 0.288 59 Y C 2.030 177.728 175.900 -0.337 0.000 1.136 59 Y CA 2.042 59.986 58.100 -0.259 0.000 1.147 59 Y CB -0.706 37.502 38.460 -0.421 0.000 0.987 59 Y HN 0.028 nan 8.280 nan 0.000 0.509 60 W N 0.636 122.109 121.300 0.288 0.000 2.388 60 W HA -0.123 5.864 4.660 2.211 0.000 0.294 60 W C 2.051 178.592 176.519 0.037 0.000 1.212 60 W CA 0.961 58.402 57.345 0.161 0.000 1.271 60 W CB -0.352 29.210 29.460 0.170 0.000 1.126 60 W HN 0.046 nan 8.180 nan 0.000 0.535 61 D N -0.417 120.110 120.400 0.213 0.000 2.097 61 D HA -0.111 5.858 4.640 2.215 0.000 0.197 61 D C 2.416 178.727 176.300 0.017 0.000 0.984 61 D CA 1.832 55.900 54.000 0.114 0.000 0.826 61 D CB -1.079 39.779 40.800 0.097 0.000 0.973 61 D HN 0.160 nan 8.370 nan 0.000 0.460 62 G N 0.925 109.694 108.800 -0.051 0.000 2.433 62 G HA2 -0.235 5.054 3.960 2.215 0.000 0.216 62 G HA3 -0.235 5.054 3.960 2.215 0.000 0.216 62 G C 1.485 176.269 174.900 -0.195 0.000 1.186 62 G CA 0.505 45.528 45.100 -0.128 0.000 0.779 62 G HN 0.145 nan 8.290 nan 0.000 0.543 63 E N 0.390 120.407 120.200 -0.305 0.000 2.204 63 E HA -0.069 5.611 4.350 2.215 0.000 0.194 63 E C 2.700 179.202 176.600 -0.164 0.000 0.989 63 E CA 1.074 57.285 56.400 -0.315 0.000 0.824 63 E CB -0.572 28.843 29.700 -0.474 0.000 0.756 63 E HN 0.330 nan 8.360 nan 0.000 0.477 64 T N 0.910 115.432 114.554 -0.053 0.000 2.777 64 T HA -0.118 5.562 4.350 2.215 0.000 0.266 64 T C 1.939 176.568 174.700 -0.118 0.000 1.040 64 T CA 1.070 63.153 62.100 -0.029 0.000 1.141 64 T CB -0.012 68.907 68.868 0.085 0.000 0.868 64 T HN 0.128 nan 8.240 nan 0.000 0.444 65 R N 1.012 121.460 120.500 -0.086 0.000 2.073 65 R HA -0.055 5.614 4.340 2.215 0.000 0.234 65 R C 2.315 178.544 176.300 -0.117 0.000 1.134 65 R CA 1.423 57.471 56.100 -0.087 0.000 0.952 65 R CB -0.041 30.223 30.300 -0.060 0.000 0.850 65 R HN 0.303 nan 8.270 nan 0.000 0.433 66 K N -0.234 120.084 120.400 -0.136 0.000 2.097 66 K HA -0.077 5.572 4.320 2.215 0.000 0.205 66 K C 1.955 178.473 176.600 -0.138 0.000 1.050 66 K CA 1.058 57.278 56.287 -0.113 0.000 0.938 66 K CB -0.126 32.290 32.500 -0.140 0.000 0.718 66 K HN 0.070 nan 8.250 nan 0.000 0.442 67 V N 1.740 121.486 119.914 -0.280 0.000 2.515 67 V HA -0.212 5.237 4.120 2.215 0.000 0.250 67 V C 1.754 177.629 176.094 -0.365 0.000 1.058 67 V CA 1.706 63.793 62.300 -0.354 0.000 1.064 67 V CB -0.178 31.406 31.823 -0.399 0.000 0.675 67 V HN 0.232 nan 8.190 nan 0.000 0.461 68 K N -0.123 120.043 120.400 -0.390 0.000 2.155 68 K HA -0.007 5.642 4.320 2.215 0.000 0.203 68 K C 2.221 178.708 176.600 -0.189 0.000 1.052 68 K CA 1.233 57.329 56.287 -0.318 0.000 0.948 68 K CB -0.325 32.059 32.500 -0.193 0.000 0.728 68 K HN 0.551 nan 8.250 nan 0.000 0.448 69 A N 0.828 123.582 122.820 -0.111 0.000 1.933 69 A HA -0.185 5.465 4.320 2.215 0.000 0.218 69 A C 1.630 179.161 177.584 -0.089 0.000 1.175 69 A CA 1.485 53.474 52.037 -0.080 0.000 0.628 69 A CB -0.628 18.344 19.000 -0.046 0.000 0.814 69 A HN 0.249 nan 8.150 nan 0.000 0.444 70 H N -0.761 118.177 119.070 -0.220 0.000 2.321 70 H HA -0.070 5.733 4.556 2.078 0.000 0.300 70 H C 2.635 177.759 175.328 -0.341 0.000 1.087 70 H CA 1.559 57.492 56.048 -0.192 0.000 1.319 70 H CB -0.349 29.356 29.762 -0.095 0.000 1.379 70 H HN 0.485 nan 8.280 nan 0.000 0.501 71 S N -0.209 115.133 115.700 -0.595 0.000 2.365 71 S HA -0.262 5.537 4.470 2.215 0.000 0.225 71 S C 2.180 176.509 174.600 -0.452 0.000 1.039 71 S CA 1.702 59.220 58.200 -1.137 0.000 1.033 71 S CB -0.108 62.662 63.200 -0.716 0.000 0.887 71 S HN 0.342 nan 8.310 nan 0.000 0.447 72 Q N 0.443 120.090 119.800 -0.256 0.000 2.119 72 Q HA -0.022 5.647 4.340 2.215 0.000 0.201 72 Q C 2.182 178.099 176.000 -0.138 0.000 0.972 72 Q CA 2.072 57.785 55.803 -0.149 0.000 0.847 72 Q CB -0.983 27.686 28.738 -0.114 0.000 0.903 72 Q HN 0.562 nan 8.270 nan 0.000 0.433 73 T N -0.657 113.789 114.554 -0.181 0.000 2.708 73 T HA -0.159 5.520 4.350 2.215 0.000 0.266 73 T C 1.110 175.686 174.700 -0.206 0.000 1.037 73 T CA 1.774 63.744 62.100 -0.218 0.000 1.146 73 T CB -0.351 68.320 68.868 -0.328 0.000 0.865 73 T HN 0.485 nan 8.240 nan 0.000 0.435 74 H N 0.001 119.030 119.070 -0.069 0.000 2.524 74 H HA 0.170 6.031 4.556 2.175 0.000 0.282 74 H C 2.364 177.710 175.328 0.030 0.000 1.016 74 H CA 0.754 56.829 56.048 0.044 0.000 1.270 74 H CB 0.072 29.921 29.762 0.144 0.000 1.394 74 H HN 0.140 nan 8.280 nan 0.000 0.568 75 R N 0.285 120.817 120.500 0.054 0.000 2.119 75 R HA -0.047 5.623 4.340 2.215 0.000 0.222 75 R C 1.490 177.794 176.300 0.006 0.000 1.088 75 R CA 0.718 56.842 56.100 0.040 0.000 0.984 75 R CB 0.114 30.415 30.300 0.002 0.000 0.884 75 R HN 0.172 nan 8.270 nan 0.000 0.447 76 V N 1.312 121.206 119.914 -0.034 0.000 2.488 76 V HA -0.164 5.285 4.120 2.215 0.000 0.246 76 V C 1.526 177.568 176.094 -0.085 0.000 1.046 76 V CA 1.693 63.955 62.300 -0.064 0.000 1.053 76 V CB -0.296 31.478 31.823 -0.083 0.000 0.679 76 V HN 0.302 nan 8.190 nan 0.000 0.458 77 D N 0.393 120.753 120.400 -0.066 0.000 2.123 77 D HA -0.153 5.816 4.640 2.215 0.000 0.196 77 D C 2.166 178.404 176.300 -0.104 0.000 0.992 77 D CA 1.246 55.195 54.000 -0.085 0.000 0.833 77 D CB -0.250 40.573 40.800 0.039 0.000 0.954 77 D HN 0.321 nan 8.370 nan 0.000 0.455 78 L N 0.499 121.723 121.223 0.002 0.000 2.043 78 L HA -0.149 5.520 4.340 2.215 0.000 0.212 78 L C 2.578 179.421 176.870 -0.044 0.000 1.075 78 L CA 1.605 56.464 54.840 0.031 0.000 0.752 78 L CB -0.698 41.431 42.059 0.118 0.000 0.891 78 L HN 0.106 nan 8.230 nan 0.000 0.432 79 G N -1.315 107.446 108.800 -0.064 0.000 2.403 79 G HA2 -0.190 5.099 3.960 2.215 0.000 0.216 79 G HA3 -0.190 5.099 3.960 2.215 0.000 0.216 79 G C 1.559 176.341 174.900 -0.196 0.000 1.154 79 G CA 1.075 46.122 45.100 -0.089 0.000 0.784 79 G HN 0.280 nan 8.290 nan 0.000 0.538 80 T N 1.641 116.016 114.554 -0.297 0.000 2.674 80 T HA -0.078 5.601 4.350 2.215 0.000 0.265 80 T C 2.435 176.683 174.700 -0.753 0.000 1.039 80 T CA 1.076 62.845 62.100 -0.551 0.000 1.150 80 T CB -0.321 68.182 68.868 -0.609 0.000 0.864 80 T HN 0.137 nan 8.240 nan 0.000 0.427 81 L N 0.588 121.440 121.223 -0.619 0.000 2.079 81 L HA -0.121 5.548 4.340 2.215 0.000 0.210 81 L C 2.985 179.728 176.870 -0.211 0.000 1.081 81 L CA 1.224 55.743 54.840 -0.534 0.000 0.752 81 L CB -0.523 40.966 42.059 -0.951 0.000 0.896 81 L HN 0.130 nan 8.230 nan 0.000 0.433 82 R N 0.436 120.836 120.500 -0.166 0.000 2.105 82 R HA -0.156 5.513 4.340 2.215 0.000 0.239 82 R C 2.130 178.422 176.300 -0.013 0.000 1.135 82 R CA 1.714 57.794 56.100 -0.034 0.000 0.967 82 R CB -0.555 29.738 30.300 -0.011 0.000 0.861 82 R HN 0.448 nan 8.270 nan 0.000 0.442 83 G N -0.577 108.158 108.800 -0.108 0.000 2.394 83 G HA2 -0.236 5.053 3.960 2.215 0.000 0.215 83 G HA3 -0.236 5.053 3.960 2.215 0.000 0.215 83 G C 1.113 176.018 174.900 0.008 0.000 1.165 83 G CA 0.278 45.335 45.100 -0.071 0.000 0.784 83 G HN 0.270 nan 8.290 nan 0.000 0.535 84 Y N 0.124 120.324 120.300 -0.167 0.000 2.165 84 Y HA -0.077 5.800 4.550 2.212 0.000 0.286 84 Y C 1.909 177.592 175.900 -0.363 0.000 1.155 84 Y CA 0.230 58.137 58.100 -0.321 0.000 1.164 84 Y CB -0.725 37.426 38.460 -0.515 0.000 0.978 84 Y HN 0.327 nan 8.280 nan 0.000 0.513 85 Y N -0.604 119.786 120.300 0.150 0.000 2.571 85 Y HA 0.190 6.067 4.550 2.212 0.000 0.275 85 Y C 0.403 176.347 175.900 0.073 0.000 1.179 85 Y CA -0.900 57.268 58.100 0.113 0.000 1.242 85 Y CB -0.800 37.750 38.460 0.150 0.000 1.126 85 Y HN -0.006 nan 8.280 nan 0.000 0.524 86 N N 2.157 120.948 118.700 0.152 0.000 2.650 86 N HA -0.230 5.839 4.740 2.215 0.000 0.272 86 N C -0.945 174.634 175.510 0.116 0.000 1.058 86 N CA 0.692 53.804 53.050 0.104 0.000 0.765 86 N CB -0.483 38.053 38.487 0.082 0.000 0.902 86 N HN 0.506 nan 8.380 nan 0.000 0.551 87 Q N -0.493 119.374 119.800 0.112 0.000 2.297 87 Q HA 0.498 6.167 4.340 2.215 0.000 0.268 87 Q C 0.018 176.086 176.000 0.114 0.000 1.045 87 Q CA -0.898 54.975 55.803 0.116 0.000 0.861 87 Q CB 1.626 30.416 28.738 0.087 0.000 1.344 87 Q HN 0.330 nan 8.270 nan 0.000 0.452 88 S N 0.367 116.145 115.700 0.131 0.000 2.560 88 S HA -0.075 5.724 4.470 2.215 0.000 0.284 88 S C 0.625 175.302 174.600 0.127 0.000 1.327 88 S CA 0.006 58.271 58.200 0.108 0.000 1.055 88 S CB 0.562 63.818 63.200 0.093 0.000 0.868 88 S HN 0.713 nan 8.310 nan 0.000 0.506 89 E N 2.651 122.905 120.200 0.089 0.000 2.463 89 E HA 0.113 5.793 4.350 2.215 0.000 0.191 89 E C 1.269 177.916 176.600 0.078 0.000 1.083 89 E CA 0.365 56.817 56.400 0.087 0.000 0.872 89 E CB -0.183 29.551 29.700 0.057 0.000 0.966 89 E HN 0.756 nan 8.360 nan 0.000 0.491 90 A N 0.040 122.903 122.820 0.072 0.000 2.085 90 A HA 0.263 5.912 4.320 2.215 0.000 0.208 90 A C 1.278 178.877 177.584 0.025 0.000 1.191 90 A CA 0.442 52.505 52.037 0.044 0.000 0.799 90 A CB 0.223 19.242 19.000 0.032 0.000 0.877 90 A HN 0.235 nan 8.150 nan 0.000 0.473 91 G N -0.194 108.625 108.800 0.032 0.000 2.503 91 G HA2 0.408 5.697 3.960 2.215 0.000 0.257 91 G HA3 0.408 5.697 3.960 2.215 0.000 0.257 91 G C -0.022 174.761 174.900 -0.195 0.000 1.214 91 G CA 0.367 45.415 45.100 -0.087 0.000 0.839 91 G HN 0.255 nan 8.290 nan 0.000 0.559 92 S N 0.212 115.734 115.700 -0.295 0.000 2.525 92 S HA 0.494 6.293 4.470 2.215 0.000 0.278 92 S C -0.417 173.872 174.600 -0.518 0.000 1.234 92 S CA -0.715 57.337 58.200 -0.247 0.000 1.058 92 S CB 0.231 63.352 63.200 -0.131 0.000 0.983 92 S HN 0.582 nan 8.310 nan 0.000 0.495 93 H N 1.667 120.759 119.070 0.036 0.000 2.894 93 H HA 0.489 6.373 4.556 2.213 0.000 0.368 93 H C -0.706 174.655 175.328 0.055 0.000 1.181 93 H CA -0.555 55.501 56.048 0.014 0.000 1.146 93 H CB 1.910 31.738 29.762 0.109 0.000 1.839 93 H HN 0.543 nan 8.280 nan 0.000 0.557 94 T N 1.829 116.465 114.554 0.137 0.000 2.861 94 T HA 0.432 6.111 4.350 2.215 0.000 0.287 94 T C -0.139 174.690 174.700 0.215 0.000 1.003 94 T CA -0.809 61.370 62.100 0.130 0.000 0.977 94 T CB 1.476 70.366 68.868 0.037 0.000 0.996 94 T HN 0.466 nan 8.240 nan 0.000 0.448 95 V N 1.252 121.293 119.914 0.211 0.000 2.656 95 V HA 0.791 6.241 4.120 2.215 0.000 0.307 95 V C -1.106 174.991 176.094 0.006 0.000 1.051 95 V CA -0.888 61.509 62.300 0.163 0.000 0.893 95 V CB 1.813 33.774 31.823 0.231 0.000 0.999 95 V HN 0.871 nan 8.190 nan 0.000 0.426 96 Q N 2.792 122.523 119.800 -0.114 0.000 2.397 96 Q HA 0.688 6.358 4.340 2.215 0.000 0.275 96 Q C -1.032 174.876 176.000 -0.153 0.000 1.090 96 Q CA -0.744 55.019 55.803 -0.066 0.000 0.809 96 Q CB 3.319 32.072 28.738 0.025 0.000 1.362 96 Q HN 0.859 nan 8.270 nan 0.000 0.431 97 R N 2.351 122.885 120.500 0.057 0.000 2.604 97 R HA 0.588 6.257 4.340 2.215 0.000 0.281 97 R C -1.781 174.697 176.300 0.297 0.000 1.020 97 R CA -0.572 55.642 56.100 0.191 0.000 0.899 97 R CB 1.663 32.193 30.300 0.383 0.000 1.205 97 R HN 0.601 nan 8.270 nan 0.000 0.450 98 M N 5.200 124.908 119.600 0.179 0.000 2.386 98 M HA 0.374 6.183 4.480 2.215 0.000 0.293 98 M C -2.120 174.261 176.300 0.134 0.000 1.120 98 M CA -0.666 54.625 55.300 -0.015 0.000 0.909 98 M CB 1.864 34.389 32.600 -0.125 0.000 1.661 98 M HN 0.700 nan 8.290 nan 0.000 0.452 99 Y N 1.512 121.871 120.300 0.098 0.000 2.581 99 Y HA 0.901 7.767 4.550 3.861 0.000 0.337 99 Y C -0.644 175.438 175.900 0.302 0.000 1.108 99 Y CA -0.530 57.733 58.100 0.272 0.000 1.033 99 Y CB 1.103 39.831 38.460 0.447 0.000 1.318 99 Y HN 0.938 nan 8.280 nan 0.000 0.459 100 G N -0.319 108.864 108.800 0.640 0.000 2.321 100 G HA2 0.504 5.793 3.960 2.215 0.000 0.296 100 G HA3 0.504 5.793 3.960 2.215 0.000 0.296 100 G C -1.627 173.583 174.900 0.517 0.000 1.287 100 G CA -0.403 45.007 45.100 0.517 0.000 0.846 100 G HN 1.624 nan 8.290 nan 0.000 0.508 101 c N -0.902 117.937 118.600 0.398 0.000 2.898 101 c HA 0.909 6.808 4.570 2.215 0.000 0.304 101 c C -1.350 172.899 174.090 0.265 0.000 1.237 101 c CA -1.197 55.371 56.329 0.398 0.000 1.529 101 c CB 1.731 44.476 42.510 0.392 0.000 2.021 101 c HN 0.696 nan 8.230 nan 0.000 0.474 102 D N 1.021 121.534 120.400 0.189 0.000 2.350 102 D HA 0.672 6.642 4.640 2.215 0.000 0.245 102 D C -0.301 175.992 176.300 -0.011 0.000 1.036 102 D CA -0.074 53.978 54.000 0.088 0.000 0.848 102 D CB 2.148 43.002 40.800 0.091 0.000 1.307 102 D HN 0.928 nan 8.370 nan 0.000 0.469 103 V N -1.258 118.672 119.914 0.027 0.000 2.823 103 V HA 0.947 6.397 4.120 2.215 0.000 0.312 103 V C 0.639 176.769 176.094 0.060 0.000 1.072 103 V CA -0.793 61.533 62.300 0.043 0.000 0.937 103 V CB 1.510 33.379 31.823 0.076 0.000 1.013 103 V HN 0.496 nan 8.190 nan 0.000 0.430 104 G N 1.576 110.422 108.800 0.077 0.000 2.516 104 G HA2 0.352 5.642 3.960 2.215 0.000 0.276 104 G HA3 0.352 5.642 3.960 2.215 0.000 0.276 104 G C 1.055 176.061 174.900 0.176 0.000 1.390 104 G CA 0.116 45.263 45.100 0.079 0.000 1.050 104 G HN 1.612 nan 8.290 nan 0.000 0.519 105 S N -0.841 114.941 115.700 0.136 0.000 2.507 105 S HA -0.105 5.694 4.470 2.215 0.000 0.235 105 S C 1.203 175.940 174.600 0.229 0.000 0.988 105 S CA 1.462 59.774 58.200 0.187 0.000 0.944 105 S CB -0.103 63.146 63.200 0.082 0.000 0.762 105 S HN 0.622 nan 8.310 nan 0.000 0.526 106 D N -1.378 119.136 120.400 0.190 0.000 2.342 106 D HA 0.031 6.000 4.640 2.215 0.000 0.221 106 D C -0.162 176.302 176.300 0.274 0.000 1.101 106 D CA -0.555 53.521 54.000 0.126 0.000 0.837 106 D CB -0.868 39.975 40.800 0.071 0.000 0.938 106 D HN 0.360 nan 8.370 nan 0.000 0.508 107 W N 0.764 122.099 121.300 0.058 0.000 3.904 107 W HA -0.256 5.740 4.660 2.226 0.000 0.312 107 W C -0.145 176.410 176.519 0.060 0.000 1.159 107 W CA -0.366 57.015 57.345 0.060 0.000 0.704 107 W CB -2.478 26.998 29.460 0.026 0.000 2.209 107 W HN 0.099 nan 8.180 nan 0.000 1.468 108 R N 0.115 120.767 120.500 0.253 0.000 2.486 108 R HA 0.411 6.080 4.340 2.215 0.000 0.286 108 R C 0.278 176.687 176.300 0.181 0.000 0.999 108 R CA -1.228 54.989 56.100 0.194 0.000 0.993 108 R CB 0.434 30.820 30.300 0.145 0.000 1.084 108 R HN -0.176 nan 8.270 nan 0.000 0.487 109 F N 3.075 123.063 119.950 0.064 0.000 2.548 109 F HA -0.153 5.698 4.527 2.206 0.000 0.403 109 F C 0.512 176.340 175.800 0.047 0.000 1.004 109 F CA 0.419 58.449 58.000 0.050 0.000 1.177 109 F CB 0.385 39.404 39.000 0.032 0.000 0.974 109 F HN 0.430 nan 8.300 nan 0.000 0.541 110 L N 6.240 127.038 121.223 -0.708 0.000 2.433 110 L HA 0.352 6.021 4.340 2.215 0.000 0.200 110 L C 0.302 176.641 176.870 -0.884 0.000 1.059 110 L CA 1.013 55.515 54.840 -0.564 0.000 0.835 110 L CB -0.257 41.651 42.059 -0.252 0.000 1.076 110 L HN 0.781 nan 8.230 nan 0.000 0.481 111 R N -2.009 117.814 120.500 -1.128 0.000 2.709 111 R HA 0.591 6.260 4.340 2.215 0.000 0.270 111 R C -1.022 175.128 176.300 -0.250 0.000 1.038 111 R CA -0.483 55.173 56.100 -0.741 0.000 0.872 111 R CB 0.363 30.416 30.300 -0.413 0.000 1.259 111 R HN -0.013 nan 8.270 nan 0.000 0.473 112 G N 0.812 109.661 108.800 0.082 0.000 2.481 112 G HA2 0.704 5.993 3.960 2.215 0.000 0.315 112 G HA3 0.704 5.993 3.960 2.215 0.000 0.315 112 G C -1.809 173.150 174.900 0.098 0.000 1.231 112 G CA -0.639 44.655 45.100 0.323 0.000 0.968 112 G HN 0.349 nan 8.290 nan 0.000 0.482 113 Y N -0.863 119.605 120.300 0.279 0.000 2.545 113 Y HA 0.659 6.535 4.550 2.211 0.000 0.348 113 Y C -0.332 175.808 175.900 0.400 0.000 1.002 113 Y CA -1.134 57.130 58.100 0.274 0.000 1.039 113 Y CB 2.850 41.439 38.460 0.215 0.000 1.271 113 Y HN 0.763 nan 8.280 nan 0.000 0.467 114 H N 0.921 120.276 119.070 0.476 0.000 3.243 114 H HA 0.360 6.245 4.556 2.215 0.000 0.330 114 H C -1.713 173.938 175.328 0.538 0.000 1.269 114 H CA -0.439 55.910 56.048 0.501 0.000 1.632 114 H CB 0.612 30.616 29.762 0.405 0.000 1.982 114 H HN 0.707 nan 8.280 nan 0.000 0.536 115 Q N 3.077 123.055 119.800 0.297 0.000 2.348 115 Q HA 0.377 6.046 4.340 2.215 0.000 0.271 115 Q C -1.390 174.850 176.000 0.400 0.000 1.067 115 Q CA -1.249 54.786 55.803 0.387 0.000 0.839 115 Q CB 3.107 32.039 28.738 0.324 0.000 1.354 115 Q HN 0.499 nan 8.270 nan 0.000 0.447 116 Y N -0.209 120.304 120.300 0.355 0.000 2.492 116 Y HA 0.653 6.529 4.550 2.211 0.000 0.346 116 Y C -1.648 174.471 175.900 0.364 0.000 0.997 116 Y CA -0.610 57.714 58.100 0.372 0.000 1.025 116 Y CB 2.156 40.899 38.460 0.471 0.000 1.263 116 Y HN 0.808 nan 8.280 nan 0.000 0.454 117 A N 3.903 126.913 122.820 0.316 0.000 2.475 117 A HA 0.660 6.309 4.320 2.215 0.000 0.301 117 A C -2.650 175.128 177.584 0.324 0.000 1.059 117 A CA -0.579 51.670 52.037 0.353 0.000 0.710 117 A CB 1.264 20.392 19.000 0.212 0.000 1.288 117 A HN 0.636 nan 8.150 nan 0.000 0.408 118 Y N 1.449 121.861 120.300 0.186 0.000 2.331 118 Y HA 0.435 6.312 4.550 2.211 0.000 0.334 118 Y C -0.167 175.769 175.900 0.060 0.000 0.960 118 Y CA -1.111 57.040 58.100 0.085 0.000 1.130 118 Y CB 1.019 39.487 38.460 0.014 0.000 1.164 118 Y HN 0.889 nan 8.280 nan 0.000 0.458 119 D N 4.574 124.828 120.400 -0.242 0.000 2.772 119 D HA -0.187 5.782 4.640 2.215 0.000 0.233 119 D C 1.173 177.419 176.300 -0.091 0.000 1.143 119 D CA 1.865 55.715 54.000 -0.251 0.000 0.700 119 D CB -1.123 39.410 40.800 -0.445 0.000 1.076 119 D HN 1.257 nan 8.370 nan 0.000 0.430 120 G N -0.663 108.132 108.800 -0.007 0.000 2.179 120 G HA2 -0.360 4.929 3.960 2.215 0.000 0.260 120 G HA3 -0.360 4.929 3.960 2.215 0.000 0.260 120 G C 0.217 175.150 174.900 0.056 0.000 0.977 120 G CA 0.849 45.963 45.100 0.024 0.000 0.641 120 G HN 0.499 nan 8.290 nan 0.000 0.533 121 K N 0.840 121.289 120.400 0.082 0.000 2.207 121 K HA 0.498 6.148 4.320 2.215 0.000 0.255 121 K C -0.788 175.937 176.600 0.207 0.000 0.941 121 K CA -1.123 55.235 56.287 0.118 0.000 0.825 121 K CB 1.354 33.908 32.500 0.090 0.000 1.119 121 K HN 0.021 nan 8.250 nan 0.000 0.430 122 D N 1.334 121.851 120.400 0.196 0.000 2.571 122 D HA -0.117 5.852 4.640 2.215 0.000 0.231 122 D C -0.107 176.387 176.300 0.324 0.000 1.133 122 D CA 0.755 54.902 54.000 0.246 0.000 0.862 122 D CB 0.304 41.214 40.800 0.184 0.000 1.179 122 D HN 0.512 nan 8.370 nan 0.000 0.474 123 Y N 2.533 122.984 120.300 0.252 0.000 2.740 123 Y HA 0.407 6.284 4.550 2.211 0.000 0.257 123 Y C -0.024 175.968 175.900 0.153 0.000 1.064 123 Y CA -0.039 58.204 58.100 0.238 0.000 1.351 123 Y CB 0.640 39.318 38.460 0.362 0.000 1.439 123 Y HN 0.424 nan 8.280 nan 0.000 0.488 124 I N 0.830 121.560 120.570 0.267 0.000 2.775 124 I HA 0.670 6.169 4.170 2.215 0.000 0.295 124 I C -1.861 174.525 176.117 0.448 0.000 1.287 124 I CA -0.902 60.492 61.300 0.156 0.000 1.029 124 I CB 2.010 39.922 38.000 -0.147 0.000 1.282 124 I HN 0.190 nan 8.210 nan 0.000 0.426 125 A N 6.016 129.135 122.820 0.497 0.000 2.515 125 A HA 0.704 6.353 4.320 2.215 0.000 0.298 125 A C -1.949 176.005 177.584 0.616 0.000 1.059 125 A CA -0.544 51.835 52.037 0.570 0.000 0.698 125 A CB 1.737 20.961 19.000 0.373 0.000 1.289 125 A HN 0.647 nan 8.150 nan 0.000 0.404 126 L N 1.426 122.928 121.223 0.465 0.000 2.319 126 L HA 0.408 6.077 4.340 2.215 0.000 0.280 126 L C 0.387 177.236 176.870 -0.034 0.000 1.099 126 L CA 0.181 54.971 54.840 -0.083 0.000 0.828 126 L CB 0.314 42.224 42.059 -0.249 0.000 1.150 126 L HN 0.701 nan 8.230 nan 0.000 0.442 127 K N 3.114 123.442 120.400 -0.121 0.000 2.180 127 K HA 0.019 5.668 4.320 2.215 0.000 0.251 127 K C 0.799 177.346 176.600 -0.088 0.000 1.014 127 K CA -0.026 56.225 56.287 -0.059 0.000 0.913 127 K CB 0.598 33.067 32.500 -0.051 0.000 1.008 127 K HN 0.709 nan 8.250 nan 0.000 0.490 128 E N 1.137 121.294 120.200 -0.072 0.000 2.267 128 E HA -0.212 5.467 4.350 2.215 0.000 0.197 128 E C 0.744 177.314 176.600 -0.050 0.000 0.998 128 E CA 1.523 57.871 56.400 -0.086 0.000 0.830 128 E CB 0.117 29.761 29.700 -0.093 0.000 0.751 128 E HN 0.540 nan 8.360 nan 0.000 0.491 129 D N -0.037 120.331 120.400 -0.054 0.000 2.363 129 D HA -0.142 5.827 4.640 2.215 0.000 0.226 129 D C 0.930 177.192 176.300 -0.062 0.000 1.020 129 D CA 0.198 54.175 54.000 -0.039 0.000 0.892 129 D CB -0.451 40.326 40.800 -0.038 0.000 0.900 129 D HN 0.324 nan 8.370 nan 0.000 0.531 130 L N -1.523 119.637 121.223 -0.104 0.000 3.839 130 L HA -0.313 5.356 4.340 2.215 0.000 0.416 130 L C 0.990 177.743 176.870 -0.196 0.000 1.195 130 L CA 0.581 55.329 54.840 -0.153 0.000 0.946 130 L CB -1.690 40.329 42.059 -0.068 0.000 1.891 130 L HN 0.184 nan 8.230 nan 0.000 0.963 131 R N -1.293 119.082 120.500 -0.208 0.000 2.568 131 R HA 0.190 5.859 4.340 2.215 0.000 0.254 131 R C 0.581 176.760 176.300 -0.202 0.000 0.925 131 R CA 0.721 56.723 56.100 -0.162 0.000 1.025 131 R CB 1.024 31.281 30.300 -0.070 0.000 1.428 131 R HN 0.474 nan 8.270 nan 0.000 0.573 132 S N -1.087 114.444 115.700 -0.282 0.000 2.667 132 S HA 0.621 6.420 4.470 2.215 0.000 0.292 132 S C -1.272 173.126 174.600 -0.337 0.000 1.126 132 S CA -0.920 57.157 58.200 -0.204 0.000 0.881 132 S CB 1.479 64.657 63.200 -0.037 0.000 1.132 132 S HN 0.169 nan 8.310 nan 0.000 0.492 133 W N -0.009 121.338 121.300 0.078 0.000 2.781 133 W HA 0.602 6.577 4.660 2.193 0.000 0.345 133 W C -0.536 176.012 176.519 0.049 0.000 1.085 133 W CA -0.648 56.751 57.345 0.090 0.000 1.198 133 W CB 1.947 31.470 29.460 0.104 0.000 1.423 133 W HN 0.550 nan 8.180 nan 0.000 0.532 134 T N 2.494 117.246 114.554 0.331 0.000 2.821 134 T HA 0.584 6.263 4.350 2.215 0.000 0.307 134 T C -0.309 174.456 174.700 0.109 0.000 1.034 134 T CA -0.408 61.798 62.100 0.177 0.000 0.953 134 T CB 0.391 69.353 68.868 0.157 0.000 0.968 134 T HN 0.476 nan 8.240 nan 0.000 0.462 135 A N 2.477 125.301 122.820 0.006 0.000 2.260 135 A HA 0.747 6.396 4.320 2.215 0.000 0.308 135 A C 1.391 178.905 177.584 -0.117 0.000 1.254 135 A CA -0.515 51.435 52.037 -0.145 0.000 0.874 135 A CB 0.406 19.266 19.000 -0.233 0.000 1.153 135 A HN 0.924 nan 8.150 nan 0.000 0.527 136 A N 2.693 125.430 122.820 -0.138 0.000 1.858 136 A HA 0.115 5.764 4.320 2.215 0.000 0.216 136 A C 0.957 178.513 177.584 -0.046 0.000 1.190 136 A CA 2.185 54.194 52.037 -0.046 0.000 0.617 136 A CB -0.433 18.578 19.000 0.017 0.000 0.827 136 A HN 0.905 nan 8.150 nan 0.000 0.443 137 D N -4.588 115.753 120.400 -0.098 0.000 2.989 137 D HA 0.396 6.365 4.640 2.215 0.000 0.284 137 D C 0.575 176.786 176.300 -0.148 0.000 1.212 137 D CA -0.513 53.452 54.000 -0.057 0.000 1.055 137 D CB -0.212 40.625 40.800 0.061 0.000 1.351 137 D HN -0.108 nan 8.370 nan 0.000 0.611 138 M N 0.128 119.653 119.600 -0.124 0.000 2.132 138 M HA 0.211 6.020 4.480 2.215 0.000 0.263 138 M C 1.862 177.956 176.300 -0.344 0.000 1.065 138 M CA 2.031 57.212 55.300 -0.197 0.000 1.122 138 M CB -1.007 31.509 32.600 -0.141 0.000 1.365 138 M HN 0.590 nan 8.290 nan 0.000 0.411 139 A N -0.558 122.039 122.820 -0.371 0.000 1.902 139 A HA -0.009 5.640 4.320 2.215 0.000 0.217 139 A C 2.322 179.549 177.584 -0.596 0.000 1.181 139 A CA 2.018 53.699 52.037 -0.593 0.000 0.623 139 A CB -1.317 17.286 19.000 -0.662 0.000 0.818 139 A HN 0.554 nan 8.150 nan 0.000 0.443 140 A N -0.958 121.500 122.820 -0.603 0.000 1.969 140 A HA -0.187 5.462 4.320 2.215 0.000 0.218 140 A C 2.096 179.252 177.584 -0.713 0.000 1.169 140 A CA 1.615 53.081 52.037 -0.952 0.000 0.635 140 A CB -0.496 17.938 19.000 -0.944 0.000 0.810 140 A HN 0.650 nan 8.150 nan 0.000 0.445 141 Q N -0.988 118.464 119.800 -0.580 0.000 2.167 141 Q HA -0.112 5.557 4.340 2.215 0.000 0.202 141 Q C 2.070 177.497 176.000 -0.956 0.000 0.970 141 Q CA 1.801 57.206 55.803 -0.664 0.000 0.855 141 Q CB -0.257 28.201 28.738 -0.466 0.000 0.911 141 Q HN 0.674 nan 8.270 nan 0.000 0.438 142 T N -0.054 114.062 114.554 -0.730 0.000 2.788 142 T HA -0.119 5.560 4.350 2.215 0.000 0.268 142 T C 1.830 176.192 174.700 -0.564 0.000 1.044 142 T CA 1.622 63.353 62.100 -0.614 0.000 1.139 142 T CB -0.253 68.211 68.868 -0.672 0.000 0.867 142 T HN 0.295 nan 8.240 nan 0.000 0.454 143 T N 1.365 115.531 114.554 -0.646 0.000 2.904 143 T HA -0.004 5.675 4.350 2.215 0.000 0.267 143 T C 1.945 176.109 174.700 -0.894 0.000 1.059 143 T CA 0.930 62.590 62.100 -0.733 0.000 1.137 143 T CB -0.071 68.315 68.868 -0.802 0.000 0.879 143 T HN 0.397 nan 8.240 nan 0.000 0.467 144 K N 0.226 120.160 120.400 -0.777 0.000 2.026 144 K HA -0.185 5.465 4.320 2.215 0.000 0.208 144 K C 2.173 178.596 176.600 -0.295 0.000 1.048 144 K CA 1.412 57.339 56.287 -0.600 0.000 0.929 144 K CB -0.115 32.122 32.500 -0.438 0.000 0.713 144 K HN 0.357 nan 8.250 nan 0.000 0.439 145 H N 0.664 119.591 119.070 -0.238 0.000 2.353 145 H HA -0.117 5.769 4.556 2.216 0.000 0.300 145 H C 2.036 177.291 175.328 -0.122 0.000 1.090 145 H CA 1.658 57.619 56.048 -0.145 0.000 1.327 145 H CB -0.296 29.384 29.762 -0.138 0.000 1.383 145 H HN 0.262 nan 8.280 nan 0.000 0.508 146 K N 0.088 120.459 120.400 -0.050 0.000 2.032 146 K HA -0.164 5.485 4.320 2.215 0.000 0.209 146 K C 1.906 178.565 176.600 0.099 0.000 1.048 146 K CA 1.460 57.739 56.287 -0.013 0.000 0.927 146 K CB -0.139 32.319 32.500 -0.070 0.000 0.712 146 K HN 0.127 nan 8.250 nan 0.000 0.441 147 W N 1.870 123.019 121.300 -0.253 0.000 2.425 147 W HA -0.039 5.951 4.660 2.217 0.000 0.277 147 W C 1.744 178.173 176.519 -0.150 0.000 1.231 147 W CA 0.751 57.924 57.345 -0.287 0.000 1.248 147 W CB -0.467 28.610 29.460 -0.637 0.000 1.117 147 W HN 0.306 nan 8.180 nan 0.000 0.568 148 E N -0.138 120.122 120.200 0.099 0.000 2.046 148 E HA -0.107 5.572 4.350 2.215 0.000 0.190 148 E C 2.358 178.860 176.600 -0.164 0.000 0.982 148 E CA 1.317 57.754 56.400 0.062 0.000 0.800 148 E CB -0.518 29.239 29.700 0.095 0.000 0.756 148 E HN 0.095 nan 8.360 nan 0.000 0.449 149 A N 1.446 124.199 122.820 -0.112 0.000 1.978 149 A HA -0.086 5.563 4.320 2.215 0.000 0.220 149 A C 2.233 179.696 177.584 -0.201 0.000 1.170 149 A CA 1.637 53.577 52.037 -0.162 0.000 0.636 149 A CB -0.389 18.581 19.000 -0.051 0.000 0.810 149 A HN 0.260 nan 8.150 nan 0.000 0.448 150 A N -1.902 120.857 122.820 -0.101 0.000 2.307 150 A HA 0.266 5.916 4.320 2.215 0.000 0.218 150 A C 0.506 178.109 177.584 0.031 0.000 1.228 150 A CA 0.209 52.238 52.037 -0.014 0.000 0.857 150 A CB -0.604 18.397 19.000 0.000 0.000 0.897 150 A HN 0.587 nan 8.150 nan 0.000 0.495 151 H N -1.408 117.694 119.070 0.053 0.000 2.626 151 H HA -0.139 5.745 4.556 2.214 0.000 0.317 151 H C 1.148 176.492 175.328 0.027 0.000 1.140 151 H CA 0.630 56.711 56.048 0.054 0.000 1.134 151 H CB -1.926 27.849 29.762 0.021 0.000 1.486 151 H HN 0.306 nan 8.280 nan 0.000 0.417 152 V N -0.110 119.848 119.914 0.074 0.000 2.379 152 V HA -0.222 5.228 4.120 2.215 0.000 0.245 152 V C 2.631 178.773 176.094 0.080 0.000 1.044 152 V CA 1.924 64.202 62.300 -0.035 0.000 1.036 152 V CB -0.550 31.090 31.823 -0.304 0.000 0.664 152 V HN 0.702 nan 8.190 nan 0.000 0.453 153 A N 0.164 123.153 122.820 0.281 0.000 1.908 153 A HA -0.275 5.374 4.320 2.215 0.000 0.218 153 A C 2.106 179.683 177.584 -0.013 0.000 1.181 153 A CA 2.168 54.250 52.037 0.075 0.000 0.627 153 A CB -0.492 18.482 19.000 -0.042 0.000 0.818 153 A HN 0.575 nan 8.150 nan 0.000 0.445 154 E N -0.017 120.209 120.200 0.043 0.000 2.077 154 E HA -0.200 5.479 4.350 2.215 0.000 0.193 154 E C 2.227 178.821 176.600 -0.010 0.000 0.989 154 E CA 1.651 58.062 56.400 0.018 0.000 0.800 154 E CB -0.278 29.455 29.700 0.054 0.000 0.746 154 E HN 0.784 nan 8.360 nan 0.000 0.452 155 Q N -0.063 119.727 119.800 -0.016 0.000 2.167 155 Q HA -0.061 5.608 4.340 2.215 0.000 0.202 155 Q C 2.187 178.161 176.000 -0.044 0.000 0.970 155 Q CA 0.795 56.574 55.803 -0.041 0.000 0.855 155 Q CB -0.054 28.637 28.738 -0.079 0.000 0.911 155 Q HN 0.290 nan 8.270 nan 0.000 0.438 156 L N 0.736 121.915 121.223 -0.073 0.000 2.109 156 L HA -0.153 5.516 4.340 2.215 0.000 0.207 156 L C 2.675 179.556 176.870 0.018 0.000 1.086 156 L CA 1.206 56.011 54.840 -0.059 0.000 0.760 156 L CB -0.301 41.672 42.059 -0.144 0.000 0.910 156 L HN 0.258 nan 8.230 nan 0.000 0.437 157 R N 0.376 120.856 120.500 -0.033 0.000 2.115 157 R HA -0.070 5.599 4.340 2.215 0.000 0.230 157 R C 2.187 178.439 176.300 -0.081 0.000 1.111 157 R CA 1.174 57.237 56.100 -0.061 0.000 0.976 157 R CB -0.592 29.656 30.300 -0.086 0.000 0.870 157 R HN 0.186 nan 8.270 nan 0.000 0.445 158 A N 1.022 123.819 122.820 -0.038 0.000 1.902 158 A HA -0.207 5.442 4.320 2.215 0.000 0.217 158 A C 2.082 179.667 177.584 0.002 0.000 1.181 158 A CA 1.264 53.281 52.037 -0.033 0.000 0.623 158 A CB -0.844 18.152 19.000 -0.006 0.000 0.818 158 A HN 0.608 nan 8.150 nan 0.000 0.443 159 Y N 0.500 120.771 120.300 -0.049 0.000 2.163 159 Y HA -0.096 5.795 4.550 2.235 0.000 0.288 159 Y C 1.895 177.818 175.900 0.038 0.000 1.136 159 Y CA 1.792 59.891 58.100 -0.002 0.000 1.147 159 Y CB -0.316 38.130 38.460 -0.023 0.000 0.987 159 Y HN 0.187 nan 8.280 nan 0.000 0.509 160 L N 0.096 121.303 121.223 -0.027 0.000 2.093 160 L HA -0.168 5.501 4.340 2.215 0.000 0.208 160 L C 2.096 178.844 176.870 -0.204 0.000 1.085 160 L CA 1.750 56.567 54.840 -0.040 0.000 0.755 160 L CB -0.445 41.716 42.059 0.170 0.000 0.904 160 L HN 0.304 nan 8.230 nan 0.000 0.435 161 E N -0.664 119.294 120.200 -0.403 0.000 2.400 161 E HA 0.025 5.704 4.350 2.215 0.000 0.195 161 E C 1.719 178.126 176.600 -0.322 0.000 1.012 161 E CA 0.525 56.510 56.400 -0.692 0.000 0.875 161 E CB 0.291 29.537 29.700 -0.757 0.000 0.859 161 E HN 0.516 nan 8.360 nan 0.000 0.498 162 G N 0.824 109.502 108.800 -0.204 0.000 2.529 162 G HA2 -0.084 5.205 3.960 2.215 0.000 0.220 162 G HA3 -0.084 5.205 3.960 2.215 0.000 0.220 162 G C 1.391 176.247 174.900 -0.073 0.000 1.976 162 G CA 0.445 45.480 45.100 -0.107 0.000 0.789 162 G HN 0.019 nan 8.290 nan 0.000 0.695 163 T N 0.649 115.175 114.554 -0.046 0.000 2.620 163 T HA -0.309 5.370 4.350 2.215 0.000 0.267 163 T C 2.293 176.994 174.700 0.002 0.000 1.044 163 T CA 1.748 63.887 62.100 0.066 0.000 1.161 163 T CB -0.854 68.087 68.868 0.122 0.000 0.862 163 T HN 0.374 nan 8.240 nan 0.000 0.438 164 c N 1.053 119.422 118.600 -0.385 0.000 2.393 164 c HA -0.087 5.812 4.570 2.215 0.000 0.276 164 c C 2.824 176.927 174.090 0.022 0.000 1.215 164 c CA 0.935 57.127 56.329 -0.228 0.000 1.743 164 c CB -1.268 41.052 42.510 -0.316 0.000 2.044 164 c HN 0.439 nan 8.230 nan 0.000 0.464 165 V N 0.551 120.476 119.914 0.018 0.000 2.427 165 V HA -0.173 5.276 4.120 2.215 0.000 0.248 165 V C 2.363 178.450 176.094 -0.011 0.000 1.051 165 V CA 2.289 64.621 62.300 0.054 0.000 1.048 165 V CB -0.798 31.092 31.823 0.112 0.000 0.666 165 V HN 0.606 nan 8.190 nan 0.000 0.456 166 E N -1.006 119.179 120.200 -0.024 0.000 2.051 166 E HA -0.249 5.430 4.350 2.215 0.000 0.192 166 E C 2.033 178.479 176.600 -0.257 0.000 0.991 166 E CA 1.853 58.182 56.400 -0.119 0.000 0.799 166 E CB -0.210 29.418 29.700 -0.121 0.000 0.748 166 E HN 0.712 nan 8.360 nan 0.000 0.449 167 W N 0.526 121.693 121.300 -0.221 0.000 2.436 167 W HA -0.041 5.960 4.660 2.234 0.000 0.284 167 W C 2.068 178.164 176.519 -0.704 0.000 1.225 167 W CA 0.071 57.134 57.345 -0.470 0.000 1.271 167 W CB -0.334 28.891 29.460 -0.391 0.000 1.114 167 W HN 0.125 nan 8.180 nan 0.000 0.559 168 L N 1.230 122.352 121.223 -0.168 0.000 1.994 168 L HA -0.160 5.509 4.340 2.215 0.000 0.208 168 L C 2.319 178.988 176.870 -0.335 0.000 1.071 168 L CA 1.952 56.700 54.840 -0.154 0.000 0.745 168 L CB -0.982 41.033 42.059 -0.072 0.000 0.892 168 L HN -0.079 nan 8.230 nan 0.000 0.431 169 R N -0.745 119.542 120.500 -0.354 0.000 2.096 169 R HA -0.220 5.449 4.340 2.215 0.000 0.240 169 R C 2.482 178.602 176.300 -0.300 0.000 1.139 169 R CA 1.935 57.780 56.100 -0.425 0.000 0.952 169 R CB -0.563 29.666 30.300 -0.119 0.000 0.854 169 R HN 0.412 nan 8.270 nan 0.000 0.436 170 R N 0.064 120.387 120.500 -0.296 0.000 2.083 170 R HA -0.202 5.467 4.340 2.215 0.000 0.237 170 R C 1.882 178.126 176.300 -0.093 0.000 1.137 170 R CA 1.737 57.691 56.100 -0.243 0.000 0.951 170 R CB -0.280 29.750 30.300 -0.450 0.000 0.851 170 R HN 0.215 nan 8.270 nan 0.000 0.434 171 Y N 1.015 121.239 120.300 -0.127 0.000 2.181 171 Y HA -0.171 5.700 4.550 2.202 0.000 0.288 171 Y C 2.254 177.828 175.900 -0.543 0.000 1.146 171 Y CA 0.878 58.833 58.100 -0.241 0.000 1.164 171 Y CB -0.772 37.542 38.460 -0.243 0.000 0.982 171 Y HN 0.063 nan 8.280 nan 0.000 0.515 172 L N -0.212 120.782 121.223 -0.381 0.000 2.042 172 L HA -0.227 5.442 4.340 2.215 0.000 0.210 172 L C 2.266 178.988 176.870 -0.246 0.000 1.076 172 L CA 1.599 56.138 54.840 -0.503 0.000 0.749 172 L CB -0.537 40.972 42.059 -0.916 0.000 0.893 172 L HN 0.283 nan 8.230 nan 0.000 0.432 173 E N -0.022 120.120 120.200 -0.097 0.000 2.015 173 E HA -0.176 5.503 4.350 2.215 0.000 0.191 173 E C 1.928 178.516 176.600 -0.019 0.000 0.991 173 E CA 1.126 57.547 56.400 0.036 0.000 0.802 173 E CB -0.227 29.519 29.700 0.076 0.000 0.759 173 E HN 0.460 nan 8.360 nan 0.000 0.447 174 N N 0.548 119.242 118.700 -0.010 0.000 2.205 174 N HA -0.106 5.963 4.740 2.215 0.000 0.186 174 N C 1.547 177.057 175.510 0.000 0.000 1.015 174 N CA 1.387 54.469 53.050 0.054 0.000 0.862 174 N CB -0.334 38.264 38.487 0.186 0.000 0.986 174 N HN 0.203 nan 8.380 nan 0.000 0.429 175 G N 0.201 108.848 108.800 -0.255 0.000 3.609 175 G HA2 0.071 5.360 3.960 2.215 0.000 0.280 175 G HA3 0.071 5.360 3.960 2.215 0.000 0.280 175 G C 1.106 175.810 174.900 -0.327 0.000 1.155 175 G CA -0.353 44.459 45.100 -0.479 0.000 0.876 175 G HN 0.156 nan 8.290 nan 0.000 0.535 176 K N 1.316 121.626 120.400 -0.149 0.000 2.049 176 K HA -0.257 5.393 4.320 2.215 0.000 0.219 176 K C 2.505 179.077 176.600 -0.047 0.000 1.056 176 K CA 1.880 58.130 56.287 -0.062 0.000 0.946 176 K CB -0.019 32.482 32.500 0.002 0.000 0.723 176 K HN 0.453 nan 8.250 nan 0.000 0.453 177 E N 0.803 120.984 120.200 -0.032 0.000 2.130 177 E HA -0.194 5.486 4.350 2.215 0.000 0.196 177 E C 1.643 178.226 176.600 -0.027 0.000 0.998 177 E CA 2.016 58.410 56.400 -0.008 0.000 0.806 177 E CB -0.688 29.020 29.700 0.012 0.000 0.738 177 E HN 0.284 nan 8.360 nan 0.000 0.459 178 T N 1.810 116.316 114.554 -0.080 0.000 2.837 178 T HA 0.162 5.842 4.350 2.215 0.000 0.242 178 T C 2.183 176.800 174.700 -0.139 0.000 1.044 178 T CA 0.995 63.028 62.100 -0.113 0.000 1.202 178 T CB -0.398 68.431 68.868 -0.064 0.000 0.905 178 T HN 0.067 nan 8.240 nan 0.000 0.413 179 L N 0.948 122.045 121.223 -0.210 0.000 2.079 179 L HA -0.101 5.568 4.340 2.215 0.000 0.210 179 L C 2.324 179.260 176.870 0.111 0.000 1.081 179 L CA 1.419 56.211 54.840 -0.080 0.000 0.752 179 L CB -0.619 41.229 42.059 -0.351 0.000 0.896 179 L HN 0.319 nan 8.230 nan 0.000 0.433 180 Q N 0.281 120.111 119.800 0.050 0.000 2.247 180 Q HA 0.055 5.724 4.340 2.215 0.000 0.205 180 Q C 0.252 176.366 176.000 0.190 0.000 0.896 180 Q CA -0.211 55.685 55.803 0.155 0.000 0.950 180 Q CB 0.269 29.079 28.738 0.120 0.000 1.054 180 Q HN 0.487 nan 8.270 nan 0.000 0.482 181 R N -0.030 120.594 120.500 0.206 0.000 2.532 181 R HA 0.445 6.114 4.340 2.215 0.000 0.272 181 R C -0.355 176.152 176.300 0.346 0.000 1.032 181 R CA -0.353 55.874 56.100 0.212 0.000 1.089 181 R CB 0.910 31.290 30.300 0.134 0.000 1.098 181 R HN -0.148 nan 8.270 nan 0.000 0.526 182 T N -0.464 114.263 114.554 0.289 0.000 2.985 182 T HA 0.227 5.906 4.350 2.215 0.000 0.315 182 T C -1.223 173.666 174.700 0.314 0.000 1.001 182 T CA -1.036 61.266 62.100 0.337 0.000 1.016 182 T CB 1.081 70.096 68.868 0.245 0.000 0.993 182 T HN 0.580 nan 8.240 nan 0.000 0.454 183 D N 3.737 124.363 120.400 0.376 0.000 2.396 183 D HA 0.468 6.438 4.640 2.215 0.000 0.225 183 D C 0.619 177.031 176.300 0.186 0.000 1.121 183 D CA -0.147 54.009 54.000 0.259 0.000 0.853 183 D CB 1.419 42.370 40.800 0.251 0.000 1.043 183 D HN 0.903 nan 8.370 nan 0.000 0.500 184 A N 4.713 127.605 122.820 0.121 0.000 2.498 184 A HA 0.300 5.949 4.320 2.215 0.000 0.239 184 A C -1.968 175.600 177.584 -0.027 0.000 1.068 184 A CA -0.874 51.161 52.037 -0.003 0.000 0.766 184 A CB -0.117 18.921 19.000 0.063 0.000 1.003 184 A HN 0.327 nan 8.150 nan 0.000 0.497 185 P HA 0.170 nan 4.420 nan 0.000 0.268 185 P C -0.841 176.510 177.300 0.084 0.000 1.205 185 P CA -0.146 62.981 63.100 0.044 0.000 0.771 185 P CB 0.573 32.180 31.700 -0.156 0.000 0.858 186 K N 1.695 122.191 120.400 0.161 0.000 2.258 186 K HA 0.418 6.067 4.320 2.215 0.000 0.284 186 K C 0.422 177.144 176.600 0.203 0.000 1.051 186 K CA -0.021 56.353 56.287 0.145 0.000 0.923 186 K CB 0.294 32.875 32.500 0.134 0.000 1.046 186 K HN 0.501 nan 8.250 nan 0.000 0.474 187 T N 0.666 115.325 114.554 0.176 0.000 2.908 187 T HA 0.706 6.385 4.350 2.215 0.000 0.290 187 T C -0.664 174.210 174.700 0.290 0.000 1.034 187 T CA -0.835 61.394 62.100 0.214 0.000 1.010 187 T CB 1.372 70.296 68.868 0.093 0.000 1.068 187 T HN 0.762 nan 8.240 nan 0.000 0.481 188 H N 0.382 119.563 119.070 0.184 0.000 2.950 188 H HA 0.499 6.384 4.556 2.215 0.000 0.307 188 H C -2.100 173.423 175.328 0.325 0.000 1.403 188 H CA -1.202 54.958 56.048 0.187 0.000 1.145 188 H CB 0.986 30.821 29.762 0.121 0.000 1.844 188 H HN 0.715 nan 8.280 nan 0.000 0.515 189 M N 1.446 121.215 119.600 0.281 0.000 2.644 189 M HA 0.465 6.274 4.480 2.215 0.000 0.304 189 M C -0.529 176.073 176.300 0.503 0.000 1.215 189 M CA -0.767 54.761 55.300 0.379 0.000 0.871 189 M CB 2.680 35.620 32.600 0.567 0.000 1.740 189 M HN 0.821 nan 8.290 nan 0.000 0.464 190 T N -2.444 112.316 114.554 0.343 0.000 2.907 190 T HA 0.523 6.202 4.350 2.215 0.000 0.292 190 T C -1.156 173.385 174.700 -0.265 0.000 1.043 190 T CA -0.745 61.441 62.100 0.144 0.000 1.003 190 T CB 1.833 70.799 68.868 0.164 0.000 1.084 190 T HN 0.724 nan 8.240 nan 0.000 0.483 191 H N 1.488 120.124 119.070 -0.723 0.000 2.609 191 H HA 0.386 6.271 4.556 2.215 0.000 0.344 191 H C -1.374 173.461 175.328 -0.822 0.000 1.040 191 H CA -0.483 55.011 56.048 -0.923 0.000 1.216 191 H CB 1.135 30.015 29.762 -1.471 0.000 1.529 191 H HN 0.730 nan 8.280 nan 0.000 0.519 192 H N 2.827 121.603 119.070 -0.490 0.000 2.840 192 H HA 0.307 6.192 4.556 2.215 0.000 0.340 192 H C -0.608 174.511 175.328 -0.348 0.000 1.004 192 H CA -0.532 55.357 56.048 -0.266 0.000 1.288 192 H CB 1.730 31.379 29.762 -0.189 0.000 1.607 192 H HN 0.717 nan 8.280 nan 0.000 0.522 193 A N 3.151 125.929 122.820 -0.071 0.000 2.396 193 A HA 0.290 5.939 4.320 2.215 0.000 0.279 193 A C 1.498 179.024 177.584 -0.096 0.000 1.165 193 A CA -0.185 51.791 52.037 -0.101 0.000 0.824 193 A CB -0.097 18.900 19.000 -0.006 0.000 1.100 193 A HN 0.590 nan 8.150 nan 0.000 0.516 194 V N 1.509 121.332 119.914 -0.152 0.000 2.535 194 V HA 0.126 5.575 4.120 2.215 0.000 0.246 194 V C 0.954 176.978 176.094 -0.118 0.000 1.045 194 V CA 1.675 63.894 62.300 -0.134 0.000 1.058 194 V CB -1.315 30.409 31.823 -0.165 0.000 0.689 194 V HN 1.142 nan 8.190 nan 0.000 0.461 195 S N 0.295 115.903 115.700 -0.154 0.000 2.880 195 S HA 0.312 6.111 4.470 2.215 0.000 0.308 195 S C 0.329 174.898 174.600 -0.052 0.000 1.195 195 S CA 0.044 58.181 58.200 -0.104 0.000 0.866 195 S CB 1.185 64.264 63.200 -0.202 0.000 1.254 195 S HN 0.456 nan 8.310 nan 0.000 0.571 196 D N 0.263 120.715 120.400 0.085 0.000 2.347 196 D HA -0.053 5.916 4.640 2.215 0.000 0.213 196 D C 1.017 177.406 176.300 0.148 0.000 0.985 196 D CA 0.824 54.892 54.000 0.112 0.000 0.879 196 D CB -0.439 40.436 40.800 0.125 0.000 0.919 196 D HN 0.822 nan 8.370 nan 0.000 0.526 197 H N -0.924 118.136 119.070 -0.017 0.000 3.058 197 H HA 0.452 6.337 4.556 2.216 0.000 0.266 197 H C -0.239 175.068 175.328 -0.036 0.000 1.135 197 H CA -0.349 55.688 56.048 -0.018 0.000 1.174 197 H CB 0.640 30.393 29.762 -0.014 0.000 1.581 197 H HN 0.045 nan 8.280 nan 0.000 0.553 198 E N 0.537 120.518 120.200 -0.366 0.000 2.383 198 E HA 0.739 6.418 4.350 2.215 0.000 0.275 198 E C -1.363 175.069 176.600 -0.281 0.000 0.918 198 E CA -1.083 55.126 56.400 -0.318 0.000 0.764 198 E CB 2.970 32.430 29.700 -0.401 0.000 1.252 198 E HN 0.332 nan 8.360 nan 0.000 0.449 199 A N 1.038 123.665 122.820 -0.322 0.000 2.572 199 A HA 0.664 6.313 4.320 2.215 0.000 0.295 199 A C -0.932 176.337 177.584 -0.525 0.000 1.072 199 A CA -0.650 51.120 52.037 -0.445 0.000 0.691 199 A CB 1.954 20.596 19.000 -0.597 0.000 1.291 199 A HN 0.390 nan 8.150 nan 0.000 0.404 200 T N 1.676 115.910 114.554 -0.533 0.000 2.767 200 T HA 0.511 6.190 4.350 2.215 0.000 0.288 200 T C -0.832 173.514 174.700 -0.591 0.000 0.963 200 T CA 0.010 61.826 62.100 -0.474 0.000 1.019 200 T CB 0.528 69.217 68.868 -0.297 0.000 0.923 200 T HN 0.411 nan 8.240 nan 0.000 0.468 201 L N 4.021 124.882 121.223 -0.604 0.000 2.298 201 L HA 0.537 6.207 4.340 2.215 0.000 0.284 201 L C 0.010 176.709 176.870 -0.285 0.000 1.013 201 L CA -0.412 54.102 54.840 -0.543 0.000 0.824 201 L CB 1.097 42.691 42.059 -0.775 0.000 1.221 201 L HN 0.503 nan 8.230 nan 0.000 0.418 202 R N 3.664 124.140 120.500 -0.040 0.000 2.445 202 R HA 0.540 6.209 4.340 2.215 0.000 0.308 202 R C -1.383 175.058 176.300 0.236 0.000 0.961 202 R CA -0.456 55.673 56.100 0.049 0.000 0.862 202 R CB 1.332 31.492 30.300 -0.233 0.000 1.144 202 R HN 0.708 nan 8.270 nan 0.000 0.447 203 c N 6.363 125.122 118.600 0.265 0.000 2.281 203 c HA 0.566 6.465 4.570 2.215 0.000 0.325 203 c C -1.098 172.947 174.090 -0.074 0.000 1.282 203 c CA -0.642 55.730 56.329 0.070 0.000 1.640 203 c CB -0.465 41.892 42.510 -0.255 0.000 2.288 203 c HN 0.884 nan 8.230 nan 0.000 0.507 204 W N 4.090 125.335 121.300 -0.091 0.000 2.551 204 W HA 0.626 6.614 4.660 2.214 0.000 0.330 204 W C -0.051 176.506 176.519 0.065 0.000 1.063 204 W CA -0.441 56.901 57.345 -0.005 0.000 1.222 204 W CB 1.465 30.798 29.460 -0.212 0.000 1.349 204 W HN 0.885 nan 8.180 nan 0.000 0.536 205 A N 4.420 127.497 122.820 0.428 0.000 2.340 205 A HA 0.827 6.476 4.320 2.215 0.000 0.297 205 A C -1.376 176.574 177.584 0.611 0.000 1.195 205 A CA -0.522 51.715 52.037 0.332 0.000 0.769 205 A CB 0.380 19.409 19.000 0.047 0.000 1.163 205 A HN 0.684 nan 8.150 nan 0.000 0.472 206 L N 1.007 122.544 121.223 0.525 0.000 2.333 206 L HA 0.624 6.293 4.340 2.215 0.000 0.263 206 L C 1.090 178.165 176.870 0.341 0.000 1.014 206 L CA -0.861 54.246 54.840 0.445 0.000 0.820 206 L CB 1.959 44.211 42.059 0.323 0.000 1.352 206 L HN 0.801 nan 8.230 nan 0.000 0.421 207 S N 1.026 116.821 115.700 0.159 0.000 3.581 207 S HA -0.214 5.585 4.470 2.215 0.000 0.354 207 S C -0.291 174.400 174.600 0.152 0.000 1.059 207 S CA 0.739 58.990 58.200 0.085 0.000 1.060 207 S CB -1.210 62.044 63.200 0.091 0.000 0.908 207 S HN 0.472 nan 8.310 nan 0.000 0.475 208 F N -0.358 119.680 119.950 0.146 0.000 2.432 208 F HA 0.828 6.684 4.527 2.215 0.000 0.329 208 F C -0.543 175.483 175.800 0.377 0.000 1.076 208 F CA -1.381 56.677 58.000 0.096 0.000 1.018 208 F CB 0.675 39.547 39.000 -0.212 0.000 1.201 208 F HN 0.109 nan 8.300 nan 0.000 0.489 209 Y N 3.129 123.704 120.300 0.458 0.000 2.442 209 Y HA 0.475 6.353 4.550 2.212 0.000 0.330 209 Y C -2.895 173.305 175.900 0.500 0.000 1.100 209 Y CA -2.484 55.899 58.100 0.471 0.000 1.034 209 Y CB 2.357 41.005 38.460 0.313 0.000 1.285 209 Y HN 0.527 nan 8.280 nan 0.000 0.440 210 P HA 0.186 nan 4.420 nan 0.000 0.277 210 P C -0.120 177.103 177.300 -0.129 0.000 1.276 210 P CA 0.438 63.099 63.100 -0.732 0.000 0.788 210 P CB 0.986 32.302 31.700 -0.640 0.000 1.114 211 A N -0.809 121.708 122.820 -0.505 0.000 2.015 211 A HA -0.111 5.538 4.320 2.215 0.000 0.219 211 A C 1.154 178.682 177.584 -0.093 0.000 1.163 211 A CA 1.043 52.726 52.037 -0.590 0.000 0.646 211 A CB -1.135 17.056 19.000 -1.347 0.000 0.806 211 A HN 0.601 nan 8.150 nan 0.000 0.448 212 E N -0.112 119.988 120.200 -0.166 0.000 2.465 212 E HA 0.366 6.045 4.350 2.215 0.000 0.260 212 E C -0.488 176.063 176.600 -0.082 0.000 0.980 212 E CA 0.523 56.841 56.400 -0.136 0.000 0.927 212 E CB 0.007 29.591 29.700 -0.193 0.000 0.934 212 E HN 0.426 nan 8.360 nan 0.000 0.459 213 I N 2.598 123.122 120.570 -0.077 0.000 2.897 213 I HA 0.288 5.787 4.170 2.215 0.000 0.299 213 I C -1.453 174.601 176.117 -0.105 0.000 1.527 213 I CA -0.341 60.895 61.300 -0.108 0.000 0.979 213 I CB 2.188 40.025 38.000 -0.271 0.000 1.360 213 I HN 0.452 nan 8.210 nan 0.000 0.495 214 T N 6.291 120.782 114.554 -0.104 0.000 2.840 214 T HA 0.609 6.288 4.350 2.215 0.000 0.287 214 T C -1.247 173.400 174.700 -0.088 0.000 0.991 214 T CA -0.275 61.776 62.100 -0.081 0.000 0.964 214 T CB 1.291 70.122 68.868 -0.062 0.000 0.954 214 T HN 0.370 nan 8.240 nan 0.000 0.438 215 L N 4.698 125.871 121.223 -0.083 0.000 2.406 215 L HA 0.730 6.399 4.340 2.215 0.000 0.270 215 L C -0.142 176.687 176.870 -0.069 0.000 0.982 215 L CA 0.031 54.813 54.840 -0.098 0.000 0.843 215 L CB 1.412 43.406 42.059 -0.109 0.000 1.225 215 L HN 0.821 nan 8.230 nan 0.000 0.412 216 T N -0.250 114.265 114.554 -0.065 0.000 2.865 216 T HA 0.658 6.337 4.350 2.215 0.000 0.294 216 T C -1.099 173.597 174.700 -0.007 0.000 1.119 216 T CA -0.666 61.439 62.100 0.009 0.000 1.007 216 T CB 1.152 70.043 68.868 0.039 0.000 1.225 216 T HN 0.479 nan 8.240 nan 0.000 0.515 217 W N 0.414 121.802 121.300 0.148 0.000 2.666 217 W HA 0.643 6.632 4.660 2.215 0.000 0.334 217 W C -0.116 176.522 176.519 0.198 0.000 1.051 217 W CA -0.554 56.912 57.345 0.203 0.000 1.224 217 W CB 2.207 31.775 29.460 0.180 0.000 1.405 217 W HN 0.694 nan 8.180 nan 0.000 0.513 218 Q N 2.122 122.255 119.800 0.555 0.000 2.413 218 Q HA 0.511 6.180 4.340 2.215 0.000 0.276 218 Q C -0.941 175.171 176.000 0.188 0.000 1.099 218 Q CA -1.327 54.656 55.803 0.299 0.000 0.814 218 Q CB 3.126 31.997 28.738 0.222 0.000 1.379 218 Q HN 0.366 nan 8.270 nan 0.000 0.436 219 R N 1.571 122.046 120.500 -0.042 0.000 2.360 219 R HA 0.183 5.853 4.340 2.215 0.000 0.318 219 R C -1.090 175.113 176.300 -0.162 0.000 0.950 219 R CA -0.141 55.752 56.100 -0.345 0.000 0.837 219 R CB 0.609 30.587 30.300 -0.536 0.000 1.165 219 R HN 0.653 nan 8.270 nan 0.000 0.458 220 D N 3.488 123.816 120.400 -0.119 0.000 2.837 220 D HA -0.178 5.791 4.640 2.215 0.000 0.230 220 D C 0.747 177.043 176.300 -0.007 0.000 1.152 220 D CA 1.952 55.925 54.000 -0.046 0.000 0.736 220 D CB -1.071 39.694 40.800 -0.058 0.000 1.084 220 D HN 1.064 nan 8.370 nan 0.000 0.429 221 G N -1.208 107.611 108.800 0.031 0.000 2.184 221 G HA2 -0.334 4.955 3.960 2.215 0.000 0.264 221 G HA3 -0.334 4.955 3.960 2.215 0.000 0.264 221 G C -0.024 174.871 174.900 -0.009 0.000 0.975 221 G CA 0.558 45.680 45.100 0.036 0.000 0.642 221 G HN 0.405 nan 8.290 nan 0.000 0.536 222 E N 1.102 121.295 120.200 -0.012 0.000 2.191 222 E HA 0.437 6.116 4.350 2.215 0.000 0.278 222 E C -0.195 176.405 176.600 -0.000 0.000 0.972 222 E CA -0.759 55.630 56.400 -0.018 0.000 0.804 222 E CB 0.989 30.676 29.700 -0.021 0.000 1.110 222 E HN 0.380 nan 8.360 nan 0.000 0.394 223 D N 1.527 121.923 120.400 -0.006 0.000 2.472 223 D HA -0.038 5.931 4.640 2.215 0.000 0.237 223 D C 0.458 176.788 176.300 0.050 0.000 1.141 223 D CA 0.699 54.711 54.000 0.019 0.000 0.875 223 D CB 0.643 41.443 40.800 -0.001 0.000 1.192 223 D HN 0.097 nan 8.370 nan 0.000 0.450 224 Q N 1.400 121.258 119.800 0.097 0.000 2.141 224 Q HA 0.059 5.729 4.340 2.215 0.000 0.248 224 Q C 0.952 177.013 176.000 0.102 0.000 0.834 224 Q CA -0.021 55.849 55.803 0.111 0.000 1.096 224 Q CB 0.755 29.604 28.738 0.185 0.000 1.189 224 Q HN 0.538 nan 8.270 nan 0.000 0.471 225 T N 1.192 115.790 114.554 0.073 0.000 2.635 225 T HA -0.281 5.398 4.350 2.215 0.000 0.265 225 T C 1.550 176.280 174.700 0.049 0.000 1.058 225 T CA 1.826 63.959 62.100 0.056 0.000 1.162 225 T CB 0.027 68.913 68.868 0.030 0.000 0.859 225 T HN 0.427 nan 8.240 nan 0.000 0.449 226 Q N 0.233 120.057 119.800 0.039 0.000 2.472 226 Q HA 0.018 5.687 4.340 2.215 0.000 0.208 226 Q C 0.907 176.926 176.000 0.032 0.000 0.958 226 Q CA 0.553 56.374 55.803 0.029 0.000 0.932 226 Q CB 0.324 29.075 28.738 0.021 0.000 1.007 226 Q HN 0.494 nan 8.270 nan 0.000 0.508 227 D N 0.078 120.505 120.400 0.046 0.000 2.462 227 D HA 0.083 6.052 4.640 2.215 0.000 0.221 227 D C -0.424 175.900 176.300 0.039 0.000 1.173 227 D CA 0.261 54.284 54.000 0.037 0.000 0.831 227 D CB 0.925 41.754 40.800 0.049 0.000 1.001 227 D HN -0.021 nan 8.370 nan 0.000 0.499 228 T N 0.714 115.307 114.554 0.065 0.000 2.797 228 T HA 0.215 5.894 4.350 2.215 0.000 0.279 228 T C -0.135 174.612 174.700 0.079 0.000 0.991 228 T CA -0.571 61.589 62.100 0.099 0.000 0.979 228 T CB 2.607 71.583 68.868 0.180 0.000 0.943 228 T HN -0.065 nan 8.240 nan 0.000 0.444 229 E N 3.150 123.412 120.200 0.103 0.000 2.081 229 E HA 0.411 6.091 4.350 2.215 0.000 0.281 229 E C -1.308 175.325 176.600 0.055 0.000 0.986 229 E CA -0.687 55.767 56.400 0.089 0.000 0.796 229 E CB 0.506 30.307 29.700 0.168 0.000 1.085 229 E HN 0.312 nan 8.360 nan 0.000 0.398 230 L N 6.565 127.744 121.223 -0.072 0.000 2.325 230 L HA 0.336 6.005 4.340 2.215 0.000 0.281 230 L C -0.720 175.940 176.870 -0.349 0.000 1.004 230 L CA -0.812 53.921 54.840 -0.179 0.000 0.823 230 L CB 1.532 43.544 42.059 -0.078 0.000 1.236 230 L HN 0.417 nan 8.230 nan 0.000 0.415 231 V N 1.715 121.239 119.914 -0.650 0.000 2.904 231 V HA 0.513 5.962 4.120 2.215 0.000 0.305 231 V C 0.262 176.150 176.094 -0.344 0.000 1.067 231 V CA -0.797 61.140 62.300 -0.605 0.000 1.044 231 V CB 1.335 32.570 31.823 -0.981 0.000 1.050 231 V HN 0.920 nan 8.190 nan 0.000 0.475 232 E N 1.673 121.737 120.200 -0.228 0.000 2.413 232 E HA 0.111 5.790 4.350 2.215 0.000 0.263 232 E C -0.081 176.469 176.600 -0.083 0.000 1.015 232 E CA -0.265 56.060 56.400 -0.125 0.000 0.916 232 E CB 0.550 30.197 29.700 -0.088 0.000 0.947 232 E HN 0.899 nan 8.360 nan 0.000 0.440 233 T N 4.971 119.514 114.554 -0.019 0.000 2.928 233 T HA 0.099 5.778 4.350 2.215 0.000 0.305 233 T C 0.029 174.796 174.700 0.112 0.000 1.035 233 T CA 0.139 62.289 62.100 0.083 0.000 1.145 233 T CB 0.171 69.096 68.868 0.095 0.000 0.963 233 T HN 0.476 nan 8.240 nan 0.000 0.545 234 R N 3.044 123.652 120.500 0.181 0.000 2.795 234 R HA 0.587 6.256 4.340 2.215 0.000 0.275 234 R C -3.242 173.180 176.300 0.204 0.000 0.981 234 R CA -2.478 53.726 56.100 0.173 0.000 0.917 234 R CB 1.454 31.811 30.300 0.095 0.000 1.202 234 R HN 0.275 nan 8.270 nan 0.000 0.469 235 P HA 0.083 nan 4.420 nan 0.000 0.281 235 P C -0.070 177.141 177.300 -0.148 0.000 1.252 235 P CA -0.140 62.854 63.100 -0.177 0.000 0.778 235 P CB 1.724 33.350 31.700 -0.122 0.000 0.895 236 A N 3.346 126.023 122.820 -0.238 0.000 2.067 236 A HA 0.277 5.926 4.320 2.215 0.000 0.217 236 A C 1.692 179.209 177.584 -0.111 0.000 1.156 236 A CA 1.409 53.373 52.037 -0.123 0.000 0.683 236 A CB -1.142 17.783 19.000 -0.125 0.000 0.808 236 A HN 0.686 nan 8.150 nan 0.000 0.455 237 G N -0.074 108.630 108.800 -0.160 0.000 2.218 237 G HA2 -0.249 5.040 3.960 2.215 0.000 0.216 237 G HA3 -0.249 5.040 3.960 2.215 0.000 0.216 237 G C 0.320 175.151 174.900 -0.115 0.000 0.994 237 G CA 0.721 45.753 45.100 -0.114 0.000 0.637 237 G HN 0.818 nan 8.290 nan 0.000 0.505 238 D N -0.132 120.187 120.400 -0.135 0.000 2.462 238 D HA 0.460 6.429 4.640 2.215 0.000 0.221 238 D C 1.637 177.854 176.300 -0.138 0.000 1.173 238 D CA 0.486 54.419 54.000 -0.111 0.000 0.831 238 D CB -0.201 40.548 40.800 -0.084 0.000 1.001 238 D HN 1.577 nan 8.370 nan 0.000 0.499 239 G N 0.016 108.696 108.800 -0.201 0.000 2.213 239 G HA2 -0.255 5.034 3.960 2.215 0.000 0.236 239 G HA3 -0.255 5.034 3.960 2.215 0.000 0.236 239 G C 0.536 175.264 174.900 -0.287 0.000 0.991 239 G CA 0.358 45.330 45.100 -0.213 0.000 0.629 239 G HN 0.807 nan 8.290 nan 0.000 0.517 240 T N -1.472 112.886 114.554 -0.328 0.000 2.910 240 T HA 0.823 6.502 4.350 2.215 0.000 0.279 240 T C -0.127 174.147 174.700 -0.710 0.000 0.989 240 T CA -0.704 61.226 62.100 -0.283 0.000 0.968 240 T CB 2.150 70.950 68.868 -0.114 0.000 1.135 240 T HN 0.443 nan 8.240 nan 0.000 0.562 241 F N -0.413 119.290 119.950 -0.413 0.000 2.640 241 F HA 0.640 6.494 4.527 2.212 0.000 0.324 241 F C 0.255 175.582 175.800 -0.788 0.000 1.077 241 F CA -0.997 56.648 58.000 -0.592 0.000 0.965 241 F CB 2.348 40.925 39.000 -0.705 0.000 1.351 241 F HN 0.636 nan 8.300 nan 0.000 0.487 242 Q N 0.580 120.324 119.800 -0.094 0.000 2.553 242 Q HA 0.700 6.369 4.340 2.215 0.000 0.293 242 Q C -1.655 174.602 176.000 0.430 0.000 1.038 242 Q CA -1.427 54.536 55.803 0.268 0.000 0.777 242 Q CB 3.811 32.744 28.738 0.325 0.000 1.487 242 Q HN 0.535 nan 8.270 nan 0.000 0.426 243 K N 0.783 121.468 120.400 0.475 0.000 2.653 243 K HA 0.349 5.998 4.320 2.215 0.000 0.274 243 K C -2.100 174.581 176.600 0.135 0.000 0.974 243 K CA -0.537 55.870 56.287 0.200 0.000 0.868 243 K CB 1.656 34.287 32.500 0.218 0.000 1.408 243 K HN 0.780 nan 8.250 nan 0.000 0.397 244 W N 1.124 122.314 121.300 -0.183 0.000 3.062 244 W HA 0.848 6.838 4.660 2.217 0.000 0.336 244 W C -1.835 174.542 176.519 -0.236 0.000 1.224 244 W CA -1.091 56.006 57.345 -0.414 0.000 1.159 244 W CB 1.443 30.220 29.460 -1.138 0.000 1.454 244 W HN 0.692 nan 8.180 nan 0.000 0.569 245 A N 1.105 124.134 122.820 0.349 0.000 2.455 245 A HA 0.893 6.542 4.320 2.215 0.000 0.300 245 A C -1.494 176.491 177.584 0.669 0.000 1.040 245 A CA -0.456 51.834 52.037 0.422 0.000 0.697 245 A CB 1.405 20.558 19.000 0.254 0.000 1.265 245 A HN 1.392 nan 8.150 nan 0.000 0.407 246 A N 0.800 123.925 122.820 0.510 0.000 2.498 246 A HA 0.887 6.536 4.320 2.215 0.000 0.298 246 A C -0.652 176.848 177.584 -0.140 0.000 1.075 246 A CA -0.155 51.968 52.037 0.144 0.000 0.714 246 A CB 1.564 20.579 19.000 0.024 0.000 1.299 246 A HN 2.242 nan 8.150 nan 0.000 0.407 247 V N -0.981 118.621 119.914 -0.519 0.000 2.841 247 V HA 0.764 6.213 4.120 2.215 0.000 0.310 247 V C -0.628 175.152 176.094 -0.524 0.000 1.090 247 V CA -0.865 61.132 62.300 -0.505 0.000 0.930 247 V CB 1.299 32.703 31.823 -0.698 0.000 1.014 247 V HN 0.717 nan 8.190 nan 0.000 0.425 248 V N 4.068 123.767 119.914 -0.359 0.000 2.385 248 V HA 0.402 5.852 4.120 2.215 0.000 0.269 248 V C 0.167 176.032 176.094 -0.381 0.000 1.043 248 V CA -0.204 61.892 62.300 -0.341 0.000 0.906 248 V CB 1.228 32.922 31.823 -0.216 0.000 0.995 248 V HN 0.739 nan 8.190 nan 0.000 0.467 249 V N 8.245 127.867 119.914 -0.486 0.000 2.427 249 V HA 0.370 5.819 4.120 2.215 0.000 0.286 249 V C -2.300 173.651 176.094 -0.239 0.000 1.034 249 V CA -2.170 59.845 62.300 -0.474 0.000 0.893 249 V CB 2.008 33.400 31.823 -0.718 0.000 0.982 249 V HN 0.705 nan 8.190 nan 0.000 0.452 250 P HA 0.155 nan 4.420 nan 0.000 0.271 250 P C -0.218 177.071 177.300 -0.019 0.000 1.226 250 P CA 0.074 63.155 63.100 -0.032 0.000 0.765 250 P CB 0.405 32.129 31.700 0.040 0.000 0.835 251 S N 2.871 118.557 115.700 -0.024 0.000 2.593 251 S HA 0.252 6.051 4.470 2.215 0.000 0.300 251 S C 1.628 176.256 174.600 0.047 0.000 1.267 251 S CA 1.234 59.443 58.200 0.014 0.000 1.065 251 S CB -0.551 62.665 63.200 0.027 0.000 0.807 251 S HN 0.905 nan 8.310 nan 0.000 0.499 252 G N 2.722 111.559 108.800 0.062 0.000 2.213 252 G HA2 -0.220 5.069 3.960 2.215 0.000 0.226 252 G HA3 -0.220 5.069 3.960 2.215 0.000 0.226 252 G C 0.346 175.302 174.900 0.093 0.000 0.992 252 G CA 0.136 45.280 45.100 0.072 0.000 0.632 252 G HN 0.641 nan 8.290 nan 0.000 0.511 253 Q N -0.339 119.526 119.800 0.109 0.000 2.179 253 Q HA 0.297 5.966 4.340 2.215 0.000 0.213 253 Q C 1.648 177.802 176.000 0.256 0.000 0.833 253 Q CA 0.094 55.999 55.803 0.171 0.000 0.990 253 Q CB 0.416 29.278 28.738 0.206 0.000 1.132 253 Q HN 0.530 nan 8.270 nan 0.000 0.493 254 E N 1.538 121.848 120.200 0.182 0.000 2.130 254 E HA -0.271 5.409 4.350 2.215 0.000 0.196 254 E C 1.795 178.597 176.600 0.336 0.000 0.998 254 E CA 1.735 58.261 56.400 0.210 0.000 0.806 254 E CB -0.020 29.804 29.700 0.205 0.000 0.738 254 E HN 0.458 nan 8.360 nan 0.000 0.459 255 Q N 0.183 120.144 119.800 0.270 0.000 2.291 255 Q HA -0.106 5.563 4.340 2.215 0.000 0.206 255 Q C 1.652 177.774 176.000 0.205 0.000 0.976 255 Q CA 1.088 57.027 55.803 0.227 0.000 0.875 255 Q CB -0.204 28.626 28.738 0.153 0.000 0.927 255 Q HN 0.192 nan 8.270 nan 0.000 0.450 256 R N -0.456 120.167 120.500 0.204 0.000 2.236 256 R HA 0.068 5.737 4.340 2.215 0.000 0.208 256 R C -0.183 176.117 176.300 -0.000 0.000 1.036 256 R CA 0.291 56.423 56.100 0.054 0.000 1.001 256 R CB 0.132 30.387 30.300 -0.075 0.000 0.896 256 R HN 0.226 nan 8.270 nan 0.000 0.464 257 Y N 0.622 121.022 120.300 0.167 0.000 2.334 257 Y HA 0.238 6.117 4.550 2.215 0.000 0.328 257 Y C 0.669 176.811 175.900 0.404 0.000 1.130 257 Y CA -0.578 57.685 58.100 0.271 0.000 1.163 257 Y CB 1.704 40.257 38.460 0.154 0.000 1.207 257 Y HN -0.114 nan 8.280 nan 0.000 0.471 258 T N -1.004 113.909 114.554 0.598 0.000 2.916 258 T HA 0.437 6.117 4.350 2.215 0.000 0.298 258 T C -1.123 173.564 174.700 -0.022 0.000 1.031 258 T CA -0.873 61.383 62.100 0.260 0.000 0.993 258 T CB 0.931 69.836 68.868 0.062 0.000 1.045 258 T HN 0.802 nan 8.240 nan 0.000 0.454 259 c N 4.111 122.376 118.600 -0.559 0.000 2.350 259 c HA 0.640 6.539 4.570 2.215 0.000 0.348 259 c C -0.358 173.307 174.090 -0.710 0.000 1.260 259 c CA -0.271 55.499 56.329 -0.932 0.000 1.966 259 c CB -0.671 41.125 42.510 -1.191 0.000 2.380 259 c HN 0.996 nan 8.230 nan 0.000 0.535 260 H N 4.000 122.891 119.070 -0.297 0.000 2.529 260 H HA 0.578 6.463 4.556 2.215 0.000 0.348 260 H C -0.906 174.322 175.328 -0.165 0.000 1.079 260 H CA -0.360 55.589 56.048 -0.166 0.000 1.198 260 H CB 1.860 31.562 29.762 -0.100 0.000 1.521 260 H HN 0.513 nan 8.280 nan 0.000 0.514 261 V N 3.580 123.467 119.914 -0.046 0.000 2.531 261 V HA 0.265 5.714 4.120 2.215 0.000 0.301 261 V C -0.392 175.681 176.094 -0.035 0.000 1.034 261 V CA -0.803 61.453 62.300 -0.072 0.000 0.865 261 V CB 2.115 33.877 31.823 -0.101 0.000 0.995 261 V HN 0.726 nan 8.190 nan 0.000 0.424 262 Q N 3.797 123.572 119.800 -0.042 0.000 2.337 262 Q HA 0.630 6.299 4.340 2.215 0.000 0.270 262 Q C -1.248 174.754 176.000 0.002 0.000 1.043 262 Q CA -0.622 55.170 55.803 -0.020 0.000 0.794 262 Q CB 2.772 31.490 28.738 -0.033 0.000 1.281 262 Q HN 0.849 nan 8.270 nan 0.000 0.446 263 H N 1.043 120.054 119.070 -0.099 0.000 3.094 263 H HA 0.023 5.908 4.556 2.215 0.000 0.346 263 H C -0.182 175.116 175.328 -0.050 0.000 1.238 263 H CA -0.186 55.800 56.048 -0.103 0.000 1.209 263 H CB 2.017 31.691 29.762 -0.147 0.000 1.911 263 H HN 0.903 nan 8.280 nan 0.000 0.540 264 E N 2.279 122.206 120.200 -0.454 0.000 2.219 264 E HA -0.106 5.573 4.350 2.215 0.000 0.198 264 E C 1.353 177.982 176.600 0.049 0.000 0.998 264 E CA 1.562 57.842 56.400 -0.199 0.000 0.818 264 E CB -0.286 29.248 29.700 -0.277 0.000 0.741 264 E HN 0.721 nan 8.360 nan 0.000 0.477 265 G N 0.275 109.297 108.800 0.369 0.000 2.848 265 G HA2 0.063 5.352 3.960 2.215 0.000 0.208 265 G HA3 0.063 5.352 3.960 2.215 0.000 0.208 265 G C 0.340 175.354 174.900 0.190 0.000 1.152 265 G CA -0.147 45.149 45.100 0.327 0.000 0.789 265 G HN 0.096 nan 8.290 nan 0.000 0.531 266 L N 1.498 122.816 121.223 0.157 0.000 2.318 266 L HA 0.303 5.972 4.340 2.215 0.000 0.277 266 L C -1.067 175.834 176.870 0.051 0.000 1.008 266 L CA -1.867 53.023 54.840 0.083 0.000 0.846 266 L CB 2.277 44.376 42.059 0.065 0.000 1.220 266 L HN -0.096 nan 8.230 nan 0.000 0.423 267 P HA -0.173 nan 4.420 nan 0.000 0.216 267 P C -0.271 177.040 177.300 0.019 0.000 1.150 267 P CA 1.353 64.469 63.100 0.027 0.000 0.843 267 P CB 0.099 31.814 31.700 0.025 0.000 0.787 268 K N -0.608 119.804 120.400 0.019 0.000 2.427 268 K HA 0.587 6.236 4.320 2.215 0.000 0.252 268 K C -3.180 173.429 176.600 0.016 0.000 0.931 268 K CA -2.680 53.616 56.287 0.015 0.000 0.793 268 K CB 1.636 34.144 32.500 0.013 0.000 1.211 268 K HN -0.261 nan 8.250 nan 0.000 0.426 269 P HA -0.004 nan 4.420 nan 0.000 0.265 269 P C -0.687 176.620 177.300 0.012 0.000 1.187 269 P CA -0.019 63.091 63.100 0.017 0.000 0.766 269 P CB 0.448 32.166 31.700 0.029 0.000 0.820 270 L N 2.258 123.477 121.223 -0.007 0.000 2.357 270 L HA 0.431 6.100 4.340 2.215 0.000 0.273 270 L C 0.419 177.239 176.870 -0.082 0.000 1.080 270 L CA -0.015 54.803 54.840 -0.036 0.000 0.803 270 L CB 1.088 43.120 42.059 -0.047 0.000 1.174 270 L HN 0.305 nan 8.230 nan 0.000 0.443 271 T N 3.947 118.430 114.554 -0.118 0.000 2.890 271 T HA 0.568 6.247 4.350 2.215 0.000 0.295 271 T C -0.458 174.125 174.700 -0.195 0.000 0.993 271 T CA -0.444 61.503 62.100 -0.255 0.000 0.979 271 T CB 1.024 69.795 68.868 -0.161 0.000 0.967 271 T HN 0.261 nan 8.240 nan 0.000 0.441 272 L N 2.777 123.851 121.223 -0.248 0.000 2.342 272 L HA 0.757 6.426 4.340 2.215 0.000 0.271 272 L C 0.079 176.928 176.870 -0.035 0.000 1.008 272 L CA -1.109 53.662 54.840 -0.115 0.000 0.818 272 L CB 2.134 44.134 42.059 -0.097 0.000 1.296 272 L HN 0.370 nan 8.230 nan 0.000 0.427 273 R N 1.709 122.253 120.500 0.075 0.000 2.564 273 R HA 0.219 5.888 4.340 2.215 0.000 0.284 273 R C -1.589 174.856 176.300 0.241 0.000 1.031 273 R CA -0.621 55.599 56.100 0.199 0.000 0.904 273 R CB 2.162 32.545 30.300 0.138 0.000 1.199 273 R HN 0.724 nan 8.270 nan 0.000 0.443 274 W N 6.599 128.010 121.300 0.186 0.000 2.368 274 W HA 0.144 6.133 4.660 2.215 0.000 0.316 274 W C -0.789 175.783 176.519 0.088 0.000 1.375 274 W CA 0.583 58.011 57.345 0.139 0.000 1.261 274 W CB 0.486 30.046 29.460 0.166 0.000 1.298 274 W HN 0.815 nan 8.180 nan 0.000 0.539 275 E N 0.000 120.009 120.200 -0.318 0.000 2.725 275 E HA 0.000 5.679 4.350 2.215 0.000 0.291 275 E CA 0.000 56.290 56.400 -0.184 0.000 0.976 275 E CB 0.000 29.677 29.700 -0.038 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440