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 1hhh_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFFT SVSRPGRGEP RFIAVGYVDD TQFVRFDSDA ASQRMEPRAP DATA SEQUENCE WIEQEGPEYW DGETRKVKAH SQTHRVDLGT LRGYYNQSEA GSHTVQRMYG DATA SEQUENCE cDVGSDWRFL RGYHQYAYDG KDYIALKEDL RSWTAADMAA QTTKHKWEAA DATA SEQUENCE HVAEQLRAYL EGTcVEWLRR YLENGKETLQ RTDAPKTHMT HHAVSDHEAT DATA SEQUENCE LRcWALSFYP AEITLTWQRD GEDQTQDTEL VETRPAGDGT FQKWAAVVVP DATA SEQUENCE SGQEQRYTcH VQHEGLPKPL TLRWE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.956 3.960 -0.007 0.000 0.244 1 G C 0.000 174.777 174.900 -0.205 0.000 0.946 1 G CA 0.000 45.053 45.100 -0.078 0.000 0.502 2 S N -0.397 115.157 115.700 -0.244 0.000 2.634 2 S HA 0.748 5.214 4.470 -0.007 0.000 0.261 2 S C -0.425 173.839 174.600 -0.561 0.000 1.271 2 S CA -0.388 57.669 58.200 -0.239 0.000 0.985 2 S CB 0.612 63.745 63.200 -0.112 0.000 0.968 2 S HN 0.593 nan 8.310 nan 0.000 0.568 3 H N -0.486 118.601 119.070 0.028 0.000 3.037 3 H HA 0.536 5.087 4.556 -0.008 0.000 0.355 3 H C -0.996 174.340 175.328 0.014 0.000 1.263 3 H CA -0.632 55.422 56.048 0.010 0.000 1.129 3 H CB 1.720 31.442 29.762 -0.067 0.000 1.861 3 H HN 0.701 nan 8.280 nan 0.000 0.546 4 S N 0.941 116.756 115.700 0.191 0.000 2.569 4 S HA 0.638 5.103 4.470 -0.007 0.000 0.280 4 S C -0.618 174.093 174.600 0.184 0.000 1.111 4 S CA -0.964 57.330 58.200 0.158 0.000 0.887 4 S CB 2.789 66.094 63.200 0.175 0.000 1.095 4 S HN 0.574 nan 8.310 nan 0.000 0.476 5 M N 2.292 121.993 119.600 0.168 0.000 2.253 5 M HA 0.588 5.064 4.480 -0.007 0.000 0.314 5 M C -1.365 175.034 176.300 0.166 0.000 1.019 5 M CA -0.339 55.097 55.300 0.227 0.000 0.932 5 M CB 1.416 34.177 32.600 0.268 0.000 1.606 5 M HN 0.889 nan 8.290 nan 0.000 0.430 6 R N 3.192 123.756 120.500 0.107 0.000 2.771 6 R HA 0.563 4.898 4.340 -0.007 0.000 0.274 6 R C -2.007 174.038 176.300 -0.425 0.000 0.987 6 R CA -0.795 55.227 56.100 -0.130 0.000 0.908 6 R CB 2.214 32.418 30.300 -0.159 0.000 1.213 6 R HN 0.608 nan 8.270 nan 0.000 0.468 7 Y N 0.837 120.719 120.300 -0.696 0.000 2.425 7 Y HA 0.464 5.010 4.550 -0.007 0.000 0.344 7 Y C -0.866 174.455 175.900 -0.965 0.000 0.969 7 Y CA -0.629 57.037 58.100 -0.722 0.000 1.052 7 Y CB 1.689 39.514 38.460 -1.058 0.000 1.215 7 Y HN 0.400 nan 8.280 nan 0.000 0.451 8 F N 4.084 123.988 119.950 -0.076 0.000 2.477 8 F HA 0.539 5.062 4.527 -0.006 0.000 0.335 8 F C -1.142 174.746 175.800 0.146 0.000 1.130 8 F CA -0.932 57.054 58.000 -0.023 0.000 0.948 8 F CB 0.957 39.978 39.000 0.035 0.000 1.154 8 F HN 0.184 nan 8.300 nan 0.000 0.439 9 F N 1.055 121.098 119.950 0.155 0.000 2.482 9 F HA 0.585 5.107 4.527 -0.008 0.000 0.331 9 F C 0.091 175.891 175.800 -0.001 0.000 1.115 9 F CA -1.634 56.353 58.000 -0.021 0.000 0.955 9 F CB 2.126 41.154 39.000 0.047 0.000 1.136 9 F HN 0.207 nan 8.300 nan 0.000 0.452 10 T N 1.627 116.215 114.554 0.056 0.000 2.847 10 T HA 0.347 4.693 4.350 -0.007 0.000 0.291 10 T C -0.546 174.210 174.700 0.093 0.000 0.998 10 T CA -0.558 61.594 62.100 0.088 0.000 0.967 10 T CB 1.435 70.332 68.868 0.047 0.000 0.954 10 T HN 0.458 nan 8.240 nan 0.000 0.441 11 S N 2.632 118.473 115.700 0.236 0.000 2.449 11 S HA 0.720 5.186 4.470 -0.007 0.000 0.310 11 S C -0.546 174.181 174.600 0.212 0.000 1.096 11 S CA -0.527 57.855 58.200 0.303 0.000 1.095 11 S CB 0.530 64.001 63.200 0.451 0.000 1.007 11 S HN 0.499 nan 8.310 nan 0.000 0.474 12 V N 4.618 124.629 119.914 0.161 0.000 2.531 12 V HA 0.479 4.594 4.120 -0.007 0.000 0.301 12 V C 0.002 176.163 176.094 0.112 0.000 1.034 12 V CA -0.990 61.378 62.300 0.114 0.000 0.865 12 V CB 1.802 33.663 31.823 0.062 0.000 0.995 12 V HN 0.953 nan 8.190 nan 0.000 0.424 13 S N 4.681 120.453 115.700 0.120 0.000 2.565 13 S HA 0.549 5.015 4.470 -0.007 0.000 0.276 13 S C -0.035 174.604 174.600 0.066 0.000 1.326 13 S CA -0.783 57.482 58.200 0.108 0.000 1.045 13 S CB 0.799 64.087 63.200 0.147 0.000 0.918 13 S HN 0.693 nan 8.310 nan 0.000 0.505 14 R N 2.123 122.657 120.500 0.055 0.000 2.664 14 R HA 0.310 4.645 4.340 -0.007 0.000 0.281 14 R C -2.606 173.714 176.300 0.034 0.000 1.383 14 R CA -1.606 54.514 56.100 0.033 0.000 1.563 14 R CB 0.633 30.949 30.300 0.027 0.000 1.131 14 R HN 0.586 nan 8.270 nan 0.000 0.599 15 P HA 0.091 nan 4.420 nan 0.000 0.271 15 P C 0.478 177.792 177.300 0.024 0.000 1.226 15 P CA 0.556 63.679 63.100 0.038 0.000 0.765 15 P CB 1.613 33.343 31.700 0.050 0.000 0.835 16 G N 3.256 112.070 108.800 0.023 0.000 4.077 16 G HA2 -0.141 3.815 3.960 -0.007 0.000 0.199 16 G HA3 -0.141 3.815 3.960 -0.007 0.000 0.199 16 G C 0.968 175.877 174.900 0.015 0.000 1.302 16 G CA 0.159 45.269 45.100 0.016 0.000 0.918 16 G HN 0.592 nan 8.290 nan 0.000 0.369 17 R N -0.255 120.254 120.500 0.015 0.000 4.142 17 R HA 0.419 4.755 4.340 -0.007 0.000 0.135 17 R C 1.624 177.933 176.300 0.015 0.000 0.823 17 R CA 1.326 57.433 56.100 0.013 0.000 0.963 17 R CB -0.167 30.138 30.300 0.009 0.000 1.474 17 R HN 0.475 nan 8.270 nan 0.000 0.460 18 G N 0.251 109.061 108.800 0.017 0.000 3.410 18 G HA2 0.295 4.250 3.960 -0.007 0.000 0.189 18 G HA3 0.295 4.250 3.960 -0.007 0.000 0.189 18 G C -0.769 174.146 174.900 0.025 0.000 1.404 18 G CA -0.307 44.804 45.100 0.018 0.000 0.898 18 G HN 0.205 nan 8.290 nan 0.000 0.650 19 E N 0.661 120.878 120.200 0.028 0.000 2.250 19 E HA 0.353 4.698 4.350 -0.007 0.000 0.269 19 E C -2.265 174.366 176.600 0.052 0.000 1.018 19 E CA -1.569 54.855 56.400 0.039 0.000 0.873 19 E CB 1.652 31.374 29.700 0.038 0.000 1.134 19 E HN 0.062 nan 8.360 nan 0.000 0.403 20 P HA -0.079 nan 4.420 nan 0.000 0.270 20 P C -0.685 176.678 177.300 0.105 0.000 1.216 20 P CA 0.140 63.298 63.100 0.097 0.000 0.788 20 P CB 0.467 32.245 31.700 0.130 0.000 0.883 21 R N 1.516 122.081 120.500 0.109 0.000 2.349 21 R HA 0.557 4.892 4.340 -0.007 0.000 0.299 21 R C -1.613 174.800 176.300 0.188 0.000 1.027 21 R CA -0.325 55.834 56.100 0.099 0.000 0.958 21 R CB -0.327 30.003 30.300 0.050 0.000 1.047 21 R HN 0.383 nan 8.270 nan 0.000 0.468 22 F N 6.437 126.390 119.950 0.006 0.000 2.562 22 F HA 0.533 5.056 4.527 -0.007 0.000 0.319 22 F C -1.485 174.325 175.800 0.016 0.000 1.154 22 F CA -1.060 56.955 58.000 0.025 0.000 0.931 22 F CB 1.114 40.150 39.000 0.061 0.000 1.198 22 F HN 0.316 nan 8.300 nan 0.000 0.444 23 I N 5.217 125.480 120.570 -0.512 0.000 2.530 23 I HA 0.750 4.915 4.170 -0.007 0.000 0.297 23 I C -0.524 175.241 176.117 -0.586 0.000 1.011 23 I CA -0.878 60.191 61.300 -0.385 0.000 1.107 23 I CB 1.314 39.217 38.000 -0.160 0.000 1.285 23 I HN 0.758 nan 8.210 nan 0.000 0.436 24 A N 6.045 128.695 122.820 -0.283 0.000 2.408 24 A HA 0.795 5.111 4.320 -0.007 0.000 0.295 24 A C -0.865 176.832 177.584 0.188 0.000 1.040 24 A CA -0.526 51.524 52.037 0.023 0.000 0.707 24 A CB 1.806 20.834 19.000 0.047 0.000 1.235 24 A HN 0.593 nan 8.150 nan 0.000 0.418 25 V N -0.318 119.767 119.914 0.284 0.000 2.876 25 V HA 1.012 5.128 4.120 -0.007 0.000 0.312 25 V C 0.102 176.271 176.094 0.125 0.000 1.085 25 V CA -0.164 62.236 62.300 0.168 0.000 0.945 25 V CB 1.547 33.481 31.823 0.185 0.000 1.017 25 V HN 1.557 nan 8.190 nan 0.000 0.428 26 G N 1.619 110.239 108.800 -0.301 0.000 2.495 26 G HA2 0.719 4.675 3.960 -0.007 0.000 0.318 26 G HA3 0.719 4.675 3.960 -0.007 0.000 0.318 26 G C -2.073 172.547 174.900 -0.466 0.000 1.257 26 G CA -0.670 43.944 45.100 -0.809 0.000 0.962 26 G HN 0.679 nan 8.290 nan 0.000 0.483 27 Y N 0.299 120.590 120.300 -0.015 0.000 2.477 27 Y HA 0.505 5.050 4.550 -0.008 0.000 0.347 27 Y C -0.248 175.923 175.900 0.452 0.000 0.981 27 Y CA -0.745 57.554 58.100 0.332 0.000 1.033 27 Y CB 2.971 41.627 38.460 0.326 0.000 1.245 27 Y HN 0.377 nan 8.280 nan 0.000 0.455 28 V N 4.724 124.999 119.914 0.602 0.000 2.350 28 V HA 0.296 4.412 4.120 -0.007 0.000 0.285 28 V C -0.360 175.990 176.094 0.426 0.000 1.014 28 V CA -0.706 61.825 62.300 0.384 0.000 0.831 28 V CB 0.753 32.689 31.823 0.188 0.000 1.000 28 V HN 0.991 nan 8.190 nan 0.000 0.433 29 D N 3.273 123.895 120.400 0.371 0.000 3.771 29 D HA -0.252 4.384 4.640 -0.007 0.000 0.145 29 D C 0.677 177.226 176.300 0.415 0.000 0.892 29 D CA 1.894 56.098 54.000 0.340 0.000 1.080 29 D CB -0.350 40.676 40.800 0.377 0.000 0.498 29 D HN 0.697 nan 8.370 nan 0.000 0.499 30 D N 0.483 121.176 120.400 0.488 0.000 2.368 30 D HA 0.101 4.737 4.640 -0.007 0.000 0.218 30 D C -0.146 176.658 176.300 0.841 0.000 1.112 30 D CA 0.350 54.711 54.000 0.602 0.000 0.834 30 D CB 0.293 41.363 40.800 0.450 0.000 0.953 30 D HN 0.081 nan 8.370 nan 0.000 0.505 31 T N 1.210 116.197 114.554 0.721 0.000 2.767 31 T HA 0.154 4.499 4.350 -0.007 0.000 0.284 31 T C 0.057 174.928 174.700 0.285 0.000 0.973 31 T CA -0.424 61.962 62.100 0.478 0.000 0.996 31 T CB 2.404 71.517 68.868 0.409 0.000 0.927 31 T HN -0.032 nan 8.240 nan 0.000 0.456 32 Q N 2.562 122.284 119.800 -0.129 0.000 2.288 32 Q HA 0.332 4.668 4.340 -0.007 0.000 0.254 32 Q C -0.181 175.723 176.000 -0.161 0.000 0.932 32 Q CA -0.430 55.002 55.803 -0.619 0.000 0.902 32 Q CB 0.382 28.623 28.738 -0.830 0.000 1.203 32 Q HN 0.815 nan 8.270 nan 0.000 0.415 33 F N 2.497 122.255 119.950 -0.320 0.000 2.789 33 F HA 0.330 4.852 4.527 -0.008 0.000 0.320 33 F C -0.416 175.245 175.800 -0.231 0.000 1.079 33 F CA -0.382 57.386 58.000 -0.387 0.000 1.205 33 F CB 0.282 38.903 39.000 -0.631 0.000 1.046 33 F HN 0.193 nan 8.300 nan 0.000 0.586 34 V N 0.142 119.692 119.914 -0.608 0.000 3.188 34 V HA 0.863 4.978 4.120 -0.007 0.000 0.305 34 V C -0.942 175.057 176.094 -0.159 0.000 1.232 34 V CA -1.249 60.896 62.300 -0.258 0.000 1.043 34 V CB 1.937 33.671 31.823 -0.148 0.000 1.068 34 V HN 0.581 nan 8.190 nan 0.000 0.439 35 R N 1.183 121.692 120.500 0.016 0.000 2.710 35 R HA 0.856 5.192 4.340 -0.007 0.000 0.270 35 R C -2.230 174.185 176.300 0.193 0.000 1.021 35 R CA -0.655 55.483 56.100 0.064 0.000 0.889 35 R CB 2.009 32.303 30.300 -0.011 0.000 1.243 35 R HN 1.025 nan 8.270 nan 0.000 0.464 36 F N 1.425 121.384 119.950 0.015 0.000 2.573 36 F HA 0.475 4.998 4.527 -0.007 0.000 0.316 36 F C -1.787 174.006 175.800 -0.011 0.000 1.148 36 F CA -0.767 57.255 58.000 0.036 0.000 0.940 36 F CB 2.331 41.396 39.000 0.108 0.000 1.214 36 F HN 0.711 nan 8.300 nan 0.000 0.448 37 D N 3.050 123.051 120.400 -0.665 0.000 2.629 37 D HA 0.171 4.807 4.640 -0.007 0.000 0.250 37 D C 0.528 176.385 176.300 -0.738 0.000 1.126 37 D CA -0.027 53.673 54.000 -0.499 0.000 0.852 37 D CB 2.422 43.059 40.800 -0.272 0.000 1.335 37 D HN 0.558 nan 8.370 nan 0.000 0.518 38 S N 2.746 118.185 115.700 -0.436 0.000 2.419 38 S HA -0.165 4.301 4.470 -0.007 0.000 0.235 38 S C 0.634 175.127 174.600 -0.179 0.000 1.019 38 S CA 1.268 59.323 58.200 -0.241 0.000 0.982 38 S CB 0.066 63.294 63.200 0.047 0.000 0.789 38 S HN 0.464 nan 8.310 nan 0.000 0.490 39 D N 0.930 121.231 120.400 -0.164 0.000 2.402 39 D HA 0.431 5.067 4.640 -0.007 0.000 0.216 39 D C 0.217 176.447 176.300 -0.117 0.000 1.128 39 D CA 0.232 54.169 54.000 -0.105 0.000 0.833 39 D CB 0.605 41.365 40.800 -0.068 0.000 0.971 39 D HN 0.452 nan 8.370 nan 0.000 0.503 40 A N 0.415 123.130 122.820 -0.176 0.000 2.322 40 A HA 0.607 4.923 4.320 -0.007 0.000 0.269 40 A C 1.590 179.113 177.584 -0.102 0.000 1.094 40 A CA 0.099 52.051 52.037 -0.142 0.000 0.807 40 A CB 0.889 19.782 19.000 -0.179 0.000 1.047 40 A HN 0.117 nan 8.150 nan 0.000 0.487 41 A N 1.411 124.189 122.820 -0.069 0.000 1.883 41 A HA -0.127 4.189 4.320 -0.007 0.000 0.217 41 A C 2.455 180.023 177.584 -0.027 0.000 1.186 41 A CA 2.665 54.676 52.037 -0.043 0.000 0.624 41 A CB -1.313 17.664 19.000 -0.038 0.000 0.822 41 A HN 1.676 nan 8.150 nan 0.000 0.444 42 S N -1.936 113.747 115.700 -0.028 0.000 2.370 42 S HA -0.221 4.245 4.470 -0.007 0.000 0.226 42 S C 0.926 175.553 174.600 0.045 0.000 1.033 42 S CA 1.334 59.533 58.200 -0.002 0.000 1.011 42 S CB -0.393 62.800 63.200 -0.012 0.000 0.852 42 S HN 0.585 nan 8.310 nan 0.000 0.457 43 Q N 0.376 120.213 119.800 0.062 0.000 2.487 43 Q HA -0.124 4.211 4.340 -0.007 0.000 0.279 43 Q C -0.362 175.854 176.000 0.361 0.000 1.228 43 Q CA 0.931 56.853 55.803 0.199 0.000 0.873 43 Q CB -1.456 27.371 28.738 0.149 0.000 1.260 43 Q HN 0.765 nan 8.270 nan 0.000 0.471 44 R N -0.783 119.912 120.500 0.325 0.000 2.855 44 R HA 0.614 4.950 4.340 -0.007 0.000 0.266 44 R C -0.159 176.371 176.300 0.384 0.000 1.034 44 R CA -1.254 55.014 56.100 0.281 0.000 0.944 44 R CB 0.846 31.220 30.300 0.124 0.000 1.219 44 R HN 0.081 nan 8.270 nan 0.000 0.474 45 M N 1.764 121.557 119.600 0.320 0.000 2.162 45 M HA 0.147 4.623 4.480 -0.007 0.000 0.356 45 M C -0.795 175.639 176.300 0.222 0.000 1.303 45 M CA 0.754 56.271 55.300 0.362 0.000 1.116 45 M CB 0.606 33.438 32.600 0.387 0.000 1.632 45 M HN 0.337 nan 8.290 nan 0.000 0.469 46 E N 6.610 126.879 120.200 0.115 0.000 2.204 46 E HA 0.443 4.789 4.350 -0.007 0.000 0.276 46 E C -2.424 174.133 176.600 -0.071 0.000 0.974 46 E CA -2.083 54.251 56.400 -0.110 0.000 0.815 46 E CB 0.887 30.538 29.700 -0.081 0.000 1.119 46 E HN 0.477 nan 8.360 nan 0.000 0.393 47 P HA 0.057 nan 4.420 nan 0.000 0.271 47 P C -0.240 177.013 177.300 -0.078 0.000 1.226 47 P CA -0.131 62.956 63.100 -0.022 0.000 0.765 47 P CB 0.792 32.444 31.700 -0.080 0.000 0.835 48 R N 1.592 122.038 120.500 -0.090 0.000 2.508 48 R HA 0.489 4.825 4.340 -0.007 0.000 0.300 48 R C 0.164 176.371 176.300 -0.154 0.000 0.970 48 R CA -0.320 55.705 56.100 -0.125 0.000 1.102 48 R CB 0.612 30.825 30.300 -0.145 0.000 1.246 48 R HN 0.540 nan 8.270 nan 0.000 0.539 49 A N 1.187 123.871 122.820 -0.228 0.000 2.488 49 A HA 0.527 4.843 4.320 -0.007 0.000 0.298 49 A C -2.136 175.229 177.584 -0.364 0.000 1.044 49 A CA -1.157 50.684 52.037 -0.327 0.000 0.693 49 A CB 1.923 20.561 19.000 -0.603 0.000 1.272 49 A HN -0.174 nan 8.150 nan 0.000 0.402 50 P HA -0.167 nan 4.420 nan 0.000 0.216 50 P C 1.366 178.656 177.300 -0.016 0.000 1.153 50 P CA 1.664 64.730 63.100 -0.056 0.000 0.858 50 P CB -0.202 31.518 31.700 0.033 0.000 0.789 51 W N -0.361 120.958 121.300 0.032 0.000 2.721 51 W HA 0.052 4.708 4.660 -0.008 0.000 0.245 51 W C 1.240 177.778 176.519 0.032 0.000 1.276 51 W CA -0.172 57.185 57.345 0.019 0.000 1.342 51 W CB -1.233 28.218 29.460 -0.015 0.000 1.135 51 W HN -0.094 nan 8.180 nan 0.000 0.654 52 I N 1.173 121.571 120.570 -0.285 0.000 3.854 52 I HA 0.019 4.185 4.170 -0.007 0.000 0.312 52 I C 2.197 178.439 176.117 0.207 0.000 1.273 52 I CA 0.652 61.871 61.300 -0.136 0.000 1.298 52 I CB -0.110 37.666 38.000 -0.374 0.000 1.071 52 I HN -0.179 nan 8.210 nan 0.000 0.428 53 E N 0.086 120.376 120.200 0.150 0.000 2.209 53 E HA -0.259 4.087 4.350 -0.007 0.000 0.196 53 E C 1.393 178.139 176.600 0.244 0.000 0.993 53 E CA 0.795 57.313 56.400 0.198 0.000 0.819 53 E CB -0.140 29.595 29.700 0.059 0.000 0.745 53 E HN 0.569 nan 8.360 nan 0.000 0.477 54 Q N 0.589 120.502 119.800 0.188 0.000 2.329 54 Q HA -0.013 4.323 4.340 -0.007 0.000 0.208 54 Q C -0.122 175.979 176.000 0.168 0.000 0.934 54 Q CA 0.051 55.954 55.803 0.166 0.000 0.951 54 Q CB 0.357 29.172 28.738 0.128 0.000 1.017 54 Q HN 0.126 nan 8.270 nan 0.000 0.490 55 E N -0.523 119.811 120.200 0.222 0.000 2.314 55 E HA 0.259 4.604 4.350 -0.007 0.000 0.262 55 E C -0.020 176.725 176.600 0.243 0.000 1.093 55 E CA -0.218 56.224 56.400 0.069 0.000 0.908 55 E CB 0.989 30.443 29.700 -0.410 0.000 1.091 55 E HN 0.281 nan 8.360 nan 0.000 0.425 56 G N 1.163 110.070 108.800 0.178 0.000 2.503 56 G HA2 0.186 4.142 3.960 -0.007 0.000 0.257 56 G HA3 0.186 4.142 3.960 -0.007 0.000 0.257 56 G C -1.764 173.368 174.900 0.388 0.000 1.214 56 G CA -0.993 44.260 45.100 0.254 0.000 0.839 56 G HN 0.263 nan 8.290 nan 0.000 0.559 57 P HA -0.180 nan 4.420 nan 0.000 0.216 57 P C 1.565 179.037 177.300 0.287 0.000 1.154 57 P CA 1.286 64.597 63.100 0.353 0.000 0.865 57 P CB 0.379 32.208 31.700 0.216 0.000 0.789 58 E N -1.521 118.808 120.200 0.214 0.000 2.077 58 E HA -0.221 4.124 4.350 -0.007 0.000 0.193 58 E C 1.958 178.644 176.600 0.142 0.000 0.989 58 E CA 1.202 57.696 56.400 0.157 0.000 0.800 58 E CB -1.136 28.650 29.700 0.143 0.000 0.746 58 E HN 0.267 nan 8.360 nan 0.000 0.452 59 Y N -0.892 119.422 120.300 0.022 0.000 2.114 59 Y HA -0.208 4.338 4.550 -0.007 0.000 0.284 59 Y C 1.806 177.607 175.900 -0.165 0.000 1.143 59 Y CA 2.194 60.218 58.100 -0.126 0.000 1.135 59 Y CB -0.675 37.635 38.460 -0.251 0.000 0.980 59 Y HN 0.113 nan 8.280 nan 0.000 0.499 60 W N 0.827 122.244 121.300 0.195 0.000 2.392 60 W HA -0.164 4.492 4.660 -0.007 0.000 0.279 60 W C 1.885 178.394 176.519 -0.017 0.000 1.225 60 W CA 0.867 58.256 57.345 0.073 0.000 1.233 60 W CB -0.097 29.456 29.460 0.155 0.000 1.122 60 W HN 0.125 nan 8.180 nan 0.000 0.561 61 D N -0.931 119.577 120.400 0.179 0.000 2.213 61 D HA -0.047 4.589 4.640 -0.007 0.000 0.205 61 D C 2.373 178.662 176.300 -0.018 0.000 0.961 61 D CA 1.505 55.554 54.000 0.082 0.000 0.853 61 D CB -0.896 39.951 40.800 0.078 0.000 0.967 61 D HN 0.196 nan 8.370 nan 0.000 0.496 62 G N 1.038 109.790 108.800 -0.080 0.000 2.404 62 G HA2 -0.200 3.755 3.960 -0.007 0.000 0.215 62 G HA3 -0.200 3.755 3.960 -0.007 0.000 0.215 62 G C 1.528 176.295 174.900 -0.223 0.000 1.174 62 G CA 0.394 45.402 45.100 -0.153 0.000 0.780 62 G HN 0.117 nan 8.290 nan 0.000 0.537 63 E N 0.504 120.510 120.200 -0.322 0.000 2.107 63 E HA -0.063 4.283 4.350 -0.007 0.000 0.191 63 E C 2.748 179.254 176.600 -0.156 0.000 0.982 63 E CA 1.106 57.322 56.400 -0.307 0.000 0.809 63 E CB -0.752 28.641 29.700 -0.512 0.000 0.756 63 E HN 0.290 nan 8.360 nan 0.000 0.459 64 T N 1.263 115.776 114.554 -0.068 0.000 2.746 64 T HA -0.167 4.179 4.350 -0.007 0.000 0.267 64 T C 1.970 176.555 174.700 -0.190 0.000 1.039 64 T CA 1.539 63.590 62.100 -0.082 0.000 1.142 64 T CB -0.072 68.815 68.868 0.032 0.000 0.866 64 T HN 0.132 nan 8.240 nan 0.000 0.444 65 R N 0.987 121.396 120.500 -0.152 0.000 2.070 65 R HA -0.058 4.278 4.340 -0.007 0.000 0.233 65 R C 2.342 178.497 176.300 -0.242 0.000 1.137 65 R CA 1.515 57.512 56.100 -0.171 0.000 0.945 65 R CB -0.032 30.191 30.300 -0.129 0.000 0.845 65 R HN 0.289 nan 8.270 nan 0.000 0.430 66 K N -0.316 119.933 120.400 -0.252 0.000 2.025 66 K HA -0.101 4.215 4.320 -0.007 0.000 0.207 66 K C 2.013 178.404 176.600 -0.348 0.000 1.049 66 K CA 1.392 57.481 56.287 -0.331 0.000 0.933 66 K CB -0.309 32.033 32.500 -0.264 0.000 0.714 66 K HN 0.061 nan 8.250 nan 0.000 0.438 67 V N 2.879 122.654 119.914 -0.232 0.000 2.407 67 V HA -0.254 3.862 4.120 -0.007 0.000 0.248 67 V C 2.072 177.884 176.094 -0.471 0.000 1.055 67 V CA 1.877 64.053 62.300 -0.206 0.000 1.049 67 V CB -0.305 31.387 31.823 -0.218 0.000 0.662 67 V HN 0.378 nan 8.190 nan 0.000 0.455 68 K N 0.103 120.147 120.400 -0.594 0.000 2.305 68 K HA 0.158 4.473 4.320 -0.007 0.000 0.199 68 K C 2.068 178.432 176.600 -0.394 0.000 1.047 68 K CA 1.139 57.091 56.287 -0.558 0.000 0.976 68 K CB -0.422 31.822 32.500 -0.427 0.000 0.765 68 K HN 0.378 nan 8.250 nan 0.000 0.474 69 A N 2.054 124.662 122.820 -0.353 0.000 1.933 69 A HA -0.170 4.146 4.320 -0.007 0.000 0.218 69 A C 1.818 179.232 177.584 -0.283 0.000 1.175 69 A CA 1.307 53.162 52.037 -0.305 0.000 0.628 69 A CB -0.799 17.994 19.000 -0.345 0.000 0.814 69 A HN 0.341 nan 8.150 nan 0.000 0.444 70 H N -0.077 118.816 119.070 -0.294 0.000 2.389 70 H HA -0.090 4.462 4.556 -0.007 0.000 0.299 70 H C 2.722 177.735 175.328 -0.525 0.000 1.081 70 H CA 1.527 57.412 56.048 -0.273 0.000 1.345 70 H CB -0.456 29.136 29.762 -0.283 0.000 1.393 70 H HN 0.631 nan 8.280 nan 0.000 0.520 71 S N 0.445 115.617 115.700 -0.879 0.000 2.353 71 S HA -0.169 4.296 4.470 -0.007 0.000 0.222 71 S C 1.998 176.316 174.600 -0.471 0.000 1.035 71 S CA 1.128 58.534 58.200 -1.323 0.000 1.025 71 S CB 0.072 62.591 63.200 -1.136 0.000 0.902 71 S HN 0.319 nan 8.310 nan 0.000 0.440 72 Q N 0.565 120.198 119.800 -0.277 0.000 2.170 72 Q HA -0.047 4.288 4.340 -0.007 0.000 0.203 72 Q C 2.424 178.399 176.000 -0.042 0.000 0.976 72 Q CA 1.813 57.541 55.803 -0.123 0.000 0.858 72 Q CB -1.327 27.345 28.738 -0.110 0.000 0.907 72 Q HN 0.678 nan 8.270 nan 0.000 0.433 73 T N 0.168 114.717 114.554 -0.007 0.000 2.759 73 T HA -0.149 4.197 4.350 -0.007 0.000 0.269 73 T C 1.418 176.182 174.700 0.108 0.000 1.042 73 T CA 1.612 63.750 62.100 0.063 0.000 1.140 73 T CB -0.244 68.698 68.868 0.124 0.000 0.864 73 T HN 0.390 nan 8.240 nan 0.000 0.455 74 H N 0.213 119.306 119.070 0.038 0.000 2.495 74 H HA 0.194 4.746 4.556 -0.007 0.000 0.287 74 H C 2.360 177.734 175.328 0.077 0.000 1.033 74 H CA 0.787 56.909 56.048 0.123 0.000 1.307 74 H CB -0.019 29.849 29.762 0.176 0.000 1.401 74 H HN 0.170 nan 8.280 nan 0.000 0.555 75 R N 0.459 121.031 120.500 0.121 0.000 2.090 75 R HA -0.070 4.266 4.340 -0.007 0.000 0.228 75 R C 1.459 177.783 176.300 0.040 0.000 1.110 75 R CA 1.072 57.215 56.100 0.072 0.000 0.973 75 R CB -0.035 30.280 30.300 0.025 0.000 0.869 75 R HN 0.182 nan 8.270 nan 0.000 0.440 76 V N 1.430 121.355 119.914 0.019 0.000 2.453 76 V HA -0.168 3.947 4.120 -0.007 0.000 0.247 76 V C 1.571 177.642 176.094 -0.039 0.000 1.048 76 V CA 1.748 64.039 62.300 -0.015 0.000 1.049 76 V CB -0.412 31.399 31.823 -0.019 0.000 0.672 76 V HN 0.291 nan 8.190 nan 0.000 0.457 77 D N 0.612 121.002 120.400 -0.017 0.000 2.104 77 D HA -0.144 4.492 4.640 -0.007 0.000 0.194 77 D C 2.114 178.362 176.300 -0.086 0.000 0.994 77 D CA 1.299 55.269 54.000 -0.051 0.000 0.830 77 D CB -0.358 40.449 40.800 0.011 0.000 0.959 77 D HN 0.323 nan 8.370 nan 0.000 0.452 78 L N 0.335 121.558 121.223 -0.001 0.000 2.187 78 L HA -0.097 4.239 4.340 -0.007 0.000 0.213 78 L C 2.414 179.269 176.870 -0.025 0.000 1.100 78 L CA 1.336 56.192 54.840 0.027 0.000 0.765 78 L CB -0.454 41.683 42.059 0.131 0.000 0.904 78 L HN 0.096 nan 8.230 nan 0.000 0.437 79 G N -1.285 107.485 108.800 -0.050 0.000 2.417 79 G HA2 -0.160 3.796 3.960 -0.007 0.000 0.212 79 G HA3 -0.160 3.796 3.960 -0.007 0.000 0.212 79 G C 1.553 176.356 174.900 -0.162 0.000 1.187 79 G CA 0.867 45.926 45.100 -0.069 0.000 0.804 79 G HN 0.224 nan 8.290 nan 0.000 0.534 80 T N 1.501 115.911 114.554 -0.240 0.000 2.720 80 T HA -0.117 4.229 4.350 -0.007 0.000 0.268 80 T C 2.265 176.574 174.700 -0.651 0.000 1.037 80 T CA 0.959 62.785 62.100 -0.458 0.000 1.144 80 T CB -0.189 68.417 68.868 -0.437 0.000 0.864 80 T HN 0.026 nan 8.240 nan 0.000 0.444 81 L N 1.010 121.971 121.223 -0.438 0.000 2.093 81 L HA 0.106 4.441 4.340 -0.007 0.000 0.208 81 L C 2.520 179.333 176.870 -0.096 0.000 1.085 81 L CA 1.502 56.139 54.840 -0.338 0.000 0.755 81 L CB -0.738 40.885 42.059 -0.726 0.000 0.904 81 L HN 0.135 nan 8.230 nan 0.000 0.435 82 R N -0.894 119.534 120.500 -0.120 0.000 2.096 82 R HA -0.136 4.200 4.340 -0.007 0.000 0.235 82 R C 2.122 178.434 176.300 0.020 0.000 1.127 82 R CA 1.369 57.463 56.100 -0.009 0.000 0.968 82 R CB -0.505 29.780 30.300 -0.026 0.000 0.861 82 R HN 0.454 nan 8.270 nan 0.000 0.440 83 G N -0.201 108.551 108.800 -0.080 0.000 2.404 83 G HA2 -0.258 3.697 3.960 -0.007 0.000 0.215 83 G HA3 -0.258 3.697 3.960 -0.007 0.000 0.215 83 G C 0.932 175.841 174.900 0.015 0.000 1.174 83 G CA 0.504 45.561 45.100 -0.071 0.000 0.780 83 G HN 0.290 nan 8.290 nan 0.000 0.537 84 Y N -0.196 120.047 120.300 -0.096 0.000 2.256 84 Y HA -0.040 4.505 4.550 -0.007 0.000 0.288 84 Y C 1.841 177.513 175.900 -0.380 0.000 1.155 84 Y CA 0.133 58.086 58.100 -0.245 0.000 1.203 84 Y CB -0.599 37.677 38.460 -0.307 0.000 0.980 84 Y HN 0.329 nan 8.280 nan 0.000 0.530 85 Y N -0.655 119.736 120.300 0.151 0.000 2.607 85 Y HA 0.167 4.713 4.550 -0.007 0.000 0.266 85 Y C 0.841 176.792 175.900 0.085 0.000 1.178 85 Y CA -0.599 57.577 58.100 0.127 0.000 1.226 85 Y CB -0.607 37.958 38.460 0.175 0.000 1.144 85 Y HN 0.053 nan 8.280 nan 0.000 0.528 86 N N 1.532 120.315 118.700 0.139 0.000 2.708 86 N HA -0.247 4.489 4.740 -0.007 0.000 0.251 86 N C -0.615 174.960 175.510 0.109 0.000 1.017 86 N CA 0.456 53.564 53.050 0.098 0.000 0.742 86 N CB -0.360 38.172 38.487 0.075 0.000 0.943 86 N HN 0.495 nan 8.380 nan 0.000 0.539 87 Q N -0.319 119.553 119.800 0.120 0.000 2.221 87 Q HA 0.423 4.758 4.340 -0.007 0.000 0.242 87 Q C 0.474 176.534 176.000 0.100 0.000 0.940 87 Q CA -0.491 55.383 55.803 0.119 0.000 0.896 87 Q CB 1.187 29.986 28.738 0.102 0.000 1.226 87 Q HN 0.455 nan 8.270 nan 0.000 0.463 88 S N -0.262 115.507 115.700 0.116 0.000 2.617 88 S HA 0.056 4.521 4.470 -0.007 0.000 0.259 88 S C 0.480 175.144 174.600 0.107 0.000 1.301 88 S CA -0.540 57.717 58.200 0.094 0.000 0.984 88 S CB 0.942 64.192 63.200 0.083 0.000 0.954 88 S HN 0.766 nan 8.310 nan 0.000 0.572 89 E N -0.356 119.891 120.200 0.078 0.000 2.465 89 E HA 0.274 4.620 4.350 -0.007 0.000 0.191 89 E C 1.434 178.078 176.600 0.073 0.000 1.053 89 E CA 0.164 56.611 56.400 0.078 0.000 0.869 89 E CB -0.285 29.446 29.700 0.052 0.000 0.977 89 E HN 0.772 nan 8.360 nan 0.000 0.483 90 A N 0.109 122.970 122.820 0.069 0.000 2.095 90 A HA 0.246 4.562 4.320 -0.007 0.000 0.212 90 A C 1.242 178.845 177.584 0.031 0.000 1.162 90 A CA 0.566 52.630 52.037 0.044 0.000 0.753 90 A CB 0.262 19.283 19.000 0.034 0.000 0.840 90 A HN 0.218 nan 8.150 nan 0.000 0.468 91 G N -0.505 108.325 108.800 0.050 0.000 2.389 91 G HA2 0.442 4.397 3.960 -0.007 0.000 0.328 91 G HA3 0.442 4.397 3.960 -0.007 0.000 0.328 91 G C -0.258 174.561 174.900 -0.136 0.000 1.133 91 G CA 0.003 45.072 45.100 -0.053 0.000 0.891 91 G HN 0.139 nan 8.290 nan 0.000 0.485 92 S N 0.300 115.856 115.700 -0.239 0.000 2.565 92 S HA 0.490 4.955 4.470 -0.007 0.000 0.276 92 S C -0.427 173.872 174.600 -0.502 0.000 1.326 92 S CA -0.333 57.745 58.200 -0.204 0.000 1.045 92 S CB 0.235 63.358 63.200 -0.127 0.000 0.918 92 S HN 0.621 nan 8.310 nan 0.000 0.505 93 H N 0.401 119.476 119.070 0.008 0.000 2.928 93 H HA 0.501 5.053 4.556 -0.007 0.000 0.371 93 H C -0.794 174.540 175.328 0.009 0.000 1.186 93 H CA -0.649 55.378 56.048 -0.036 0.000 1.134 93 H CB 2.084 31.883 29.762 0.062 0.000 1.824 93 H HN 0.501 nan 8.280 nan 0.000 0.554 94 T N 1.782 116.373 114.554 0.061 0.000 2.848 94 T HA 0.472 4.818 4.350 -0.007 0.000 0.285 94 T C -0.872 173.908 174.700 0.134 0.000 0.995 94 T CA -0.679 61.469 62.100 0.081 0.000 0.970 94 T CB 1.378 70.248 68.868 0.004 0.000 0.976 94 T HN 0.186 nan 8.240 nan 0.000 0.441 95 V N 3.452 123.475 119.914 0.181 0.000 2.555 95 V HA 0.517 4.633 4.120 -0.007 0.000 0.302 95 V C -0.502 175.660 176.094 0.112 0.000 1.038 95 V CA -0.713 61.654 62.300 0.112 0.000 0.887 95 V CB 1.939 33.851 31.823 0.149 0.000 0.991 95 V HN 0.835 nan 8.190 nan 0.000 0.434 96 Q N 3.307 123.102 119.800 -0.009 0.000 2.394 96 Q HA 0.733 5.068 4.340 -0.007 0.000 0.273 96 Q C -0.848 175.203 176.000 0.084 0.000 1.089 96 Q CA -0.791 55.072 55.803 0.100 0.000 0.812 96 Q CB 3.261 32.048 28.738 0.082 0.000 1.353 96 Q HN 0.652 nan 8.270 nan 0.000 0.438 97 R N 2.057 122.718 120.500 0.267 0.000 2.651 97 R HA 0.613 4.948 4.340 -0.007 0.000 0.278 97 R C -1.835 174.551 176.300 0.143 0.000 1.010 97 R CA -0.569 55.715 56.100 0.308 0.000 0.896 97 R CB 1.674 32.385 30.300 0.684 0.000 1.211 97 R HN 0.593 nan 8.270 nan 0.000 0.456 98 M N 5.110 124.753 119.600 0.071 0.000 2.324 98 M HA 0.351 4.827 4.480 -0.007 0.000 0.288 98 M C -2.141 174.215 176.300 0.093 0.000 1.097 98 M CA -0.624 54.611 55.300 -0.109 0.000 0.928 98 M CB 1.835 34.377 32.600 -0.097 0.000 1.648 98 M HN 0.712 nan 8.290 nan 0.000 0.460 99 Y N 1.448 121.714 120.300 -0.056 0.000 2.588 99 Y HA 0.961 5.507 4.550 -0.007 0.000 0.343 99 Y C -0.454 175.492 175.900 0.075 0.000 1.065 99 Y CA -0.734 57.445 58.100 0.131 0.000 1.038 99 Y CB 1.370 39.975 38.460 0.242 0.000 1.297 99 Y HN 0.907 nan 8.280 nan 0.000 0.467 100 G N -0.592 108.237 108.800 0.048 0.000 2.356 100 G HA2 0.501 4.457 3.960 -0.007 0.000 0.294 100 G HA3 0.501 4.457 3.960 -0.007 0.000 0.294 100 G C -1.809 172.781 174.900 -0.516 0.000 1.423 100 G CA -0.490 44.541 45.100 -0.116 0.000 0.806 100 G HN 1.540 nan 8.290 nan 0.000 0.527 101 c N -0.446 118.009 118.600 -0.242 0.000 2.698 101 c HA 0.868 5.434 4.570 -0.007 0.000 0.309 101 c C -1.235 172.807 174.090 -0.080 0.000 1.186 101 c CA -1.263 54.944 56.329 -0.203 0.000 1.474 101 c CB 1.560 44.055 42.510 -0.025 0.000 2.020 101 c HN 0.640 nan 8.230 nan 0.000 0.474 102 D N 1.030 121.354 120.400 -0.127 0.000 2.192 102 D HA 0.680 5.315 4.640 -0.007 0.000 0.246 102 D C -0.776 175.452 176.300 -0.120 0.000 1.042 102 D CA -0.105 53.860 54.000 -0.059 0.000 0.847 102 D CB 2.198 42.981 40.800 -0.027 0.000 1.186 102 D HN 0.568 nan 8.370 nan 0.000 0.461 103 V N 1.337 121.236 119.914 -0.024 0.000 2.680 103 V HA 0.742 4.858 4.120 -0.007 0.000 0.309 103 V C 0.631 176.758 176.094 0.056 0.000 1.052 103 V CA -0.445 61.868 62.300 0.022 0.000 0.908 103 V CB 2.038 33.879 31.823 0.031 0.000 1.001 103 V HN 0.596 nan 8.190 nan 0.000 0.431 104 G N 2.249 111.101 108.800 0.088 0.000 2.535 104 G HA2 0.304 4.260 3.960 -0.007 0.000 0.282 104 G HA3 0.304 4.260 3.960 -0.007 0.000 0.282 104 G C 1.060 176.078 174.900 0.195 0.000 1.350 104 G CA 0.353 45.506 45.100 0.088 0.000 1.039 104 G HN 1.038 nan 8.290 nan 0.000 0.509 105 S N -0.531 115.249 115.700 0.133 0.000 2.515 105 S HA -0.090 4.375 4.470 -0.007 0.000 0.231 105 S C 1.335 176.012 174.600 0.129 0.000 0.987 105 S CA 1.355 59.651 58.200 0.159 0.000 0.936 105 S CB -0.065 63.167 63.200 0.054 0.000 0.766 105 S HN 0.676 nan 8.310 nan 0.000 0.528 106 D N -0.978 119.499 120.400 0.128 0.000 2.354 106 D HA -0.067 4.568 4.640 -0.007 0.000 0.209 106 D C -0.037 176.377 176.300 0.190 0.000 1.015 106 D CA -0.209 53.826 54.000 0.059 0.000 0.867 106 D CB -0.701 40.133 40.800 0.057 0.000 0.933 106 D HN 0.384 nan 8.370 nan 0.000 0.520 107 W N 0.903 122.232 121.300 0.048 0.000 3.750 107 W HA -0.198 4.457 4.660 -0.008 0.000 0.329 107 W C -0.134 176.419 176.519 0.057 0.000 1.247 107 W CA -0.524 56.855 57.345 0.058 0.000 0.698 107 W CB -2.500 26.982 29.460 0.037 0.000 2.324 107 W HN 0.103 nan 8.180 nan 0.000 1.357 108 R N 1.153 121.806 120.500 0.256 0.000 2.343 108 R HA 0.331 4.667 4.340 -0.007 0.000 0.320 108 R C 0.377 176.794 176.300 0.195 0.000 0.956 108 R CA -1.040 55.178 56.100 0.196 0.000 0.836 108 R CB 0.323 30.708 30.300 0.142 0.000 1.151 108 R HN -0.164 nan 8.270 nan 0.000 0.450 109 F N 4.433 124.411 119.950 0.048 0.000 2.547 109 F HA -0.249 4.274 4.527 -0.007 0.000 0.386 109 F C 0.176 175.993 175.800 0.029 0.000 1.031 109 F CA 1.164 59.177 58.000 0.022 0.000 1.255 109 F CB 0.546 39.547 39.000 0.002 0.000 0.947 109 F HN 0.582 nan 8.300 nan 0.000 0.574 110 L N 4.142 124.956 121.223 -0.682 0.000 2.675 110 L HA 0.335 4.671 4.340 -0.007 0.000 0.178 110 L C 0.440 176.839 176.870 -0.785 0.000 1.135 110 L CA -0.154 54.387 54.840 -0.500 0.000 0.855 110 L CB 0.213 42.120 42.059 -0.255 0.000 1.235 110 L HN 0.523 nan 8.230 nan 0.000 0.499 111 R N -1.290 118.682 120.500 -0.881 0.000 2.836 111 R HA 0.637 4.973 4.340 -0.007 0.000 0.269 111 R C -0.933 175.085 176.300 -0.468 0.000 1.010 111 R CA -0.614 55.191 56.100 -0.490 0.000 0.930 111 R CB 1.778 32.056 30.300 -0.038 0.000 1.218 111 R HN 0.104 nan 8.270 nan 0.000 0.473 112 G N 0.590 109.346 108.800 -0.074 0.000 2.612 112 G HA2 0.698 4.654 3.960 -0.007 0.000 0.298 112 G HA3 0.698 4.654 3.960 -0.007 0.000 0.298 112 G C -1.795 173.052 174.900 -0.087 0.000 1.336 112 G CA -0.610 44.424 45.100 -0.110 0.000 0.953 112 G HN 0.526 nan 8.290 nan 0.000 0.482 113 Y N -1.258 119.148 120.300 0.176 0.000 2.604 113 Y HA 0.757 5.302 4.550 -0.007 0.000 0.331 113 Y C -1.127 174.945 175.900 0.287 0.000 1.158 113 Y CA -1.606 56.600 58.100 0.177 0.000 1.056 113 Y CB 1.533 40.061 38.460 0.114 0.000 1.330 113 Y HN 0.866 nan 8.280 nan 0.000 0.457 114 H N 1.286 120.587 119.070 0.385 0.000 3.017 114 H HA 0.561 5.113 4.556 -0.007 0.000 0.340 114 H C -1.770 173.813 175.328 0.426 0.000 1.014 114 H CA -0.444 55.843 56.048 0.399 0.000 1.341 114 H CB 1.594 31.558 29.762 0.336 0.000 1.739 114 H HN 0.767 nan 8.280 nan 0.000 0.506 115 Q N 4.119 123.889 119.800 -0.050 0.000 2.397 115 Q HA 0.354 4.689 4.340 -0.007 0.000 0.275 115 Q C -1.653 174.391 176.000 0.073 0.000 1.090 115 Q CA -1.258 54.592 55.803 0.079 0.000 0.809 115 Q CB 3.010 31.834 28.738 0.144 0.000 1.362 115 Q HN 0.588 nan 8.270 nan 0.000 0.431 116 Y N 0.298 120.665 120.300 0.112 0.000 2.512 116 Y HA 0.752 5.297 4.550 -0.007 0.000 0.348 116 Y C -1.758 174.300 175.900 0.264 0.000 0.990 116 Y CA -0.589 57.640 58.100 0.214 0.000 1.033 116 Y CB 2.361 41.033 38.460 0.354 0.000 1.259 116 Y HN 0.964 nan 8.280 nan 0.000 0.461 117 A N 3.847 126.593 122.820 -0.124 0.000 2.539 117 A HA 0.663 4.979 4.320 -0.007 0.000 0.296 117 A C -2.655 174.907 177.584 -0.037 0.000 1.073 117 A CA -0.564 51.499 52.037 0.043 0.000 0.700 117 A CB 1.314 20.343 19.000 0.050 0.000 1.296 117 A HN 0.670 nan 8.150 nan 0.000 0.405 118 Y N 1.034 121.305 120.300 -0.047 0.000 2.391 118 Y HA 0.447 4.993 4.550 -0.007 0.000 0.341 118 Y C -0.237 175.626 175.900 -0.061 0.000 0.965 118 Y CA -1.073 56.961 58.100 -0.110 0.000 1.067 118 Y CB 1.333 39.703 38.460 -0.151 0.000 1.199 118 Y HN 0.892 nan 8.280 nan 0.000 0.450 119 D N 4.176 124.324 120.400 -0.420 0.000 2.737 119 D HA -0.193 4.443 4.640 -0.007 0.000 0.233 119 D C 1.235 177.442 176.300 -0.156 0.000 1.155 119 D CA 2.054 55.840 54.000 -0.357 0.000 0.667 119 D CB -1.139 39.348 40.800 -0.521 0.000 1.060 119 D HN 1.224 nan 8.370 nan 0.000 0.427 120 G N -1.124 107.631 108.800 -0.076 0.000 2.176 120 G HA2 -0.357 3.599 3.960 -0.007 0.000 0.253 120 G HA3 -0.357 3.599 3.960 -0.007 0.000 0.253 120 G C 0.267 175.168 174.900 0.001 0.000 0.979 120 G CA 0.726 45.809 45.100 -0.029 0.000 0.641 120 G HN 0.557 nan 8.290 nan 0.000 0.530 121 K N 0.667 121.077 120.400 0.016 0.000 2.166 121 K HA 0.558 4.874 4.320 -0.007 0.000 0.245 121 K C -0.801 175.873 176.600 0.124 0.000 0.967 121 K CA -1.114 55.207 56.287 0.058 0.000 0.863 121 K CB 1.313 33.848 32.500 0.058 0.000 1.107 121 K HN 0.010 nan 8.250 nan 0.000 0.436 122 D N 0.944 121.423 120.400 0.132 0.000 2.455 122 D HA -0.043 4.592 4.640 -0.007 0.000 0.241 122 D C -0.129 176.332 176.300 0.268 0.000 1.138 122 D CA 0.480 54.589 54.000 0.182 0.000 0.877 122 D CB 0.537 41.418 40.800 0.134 0.000 1.187 122 D HN 0.526 nan 8.370 nan 0.000 0.451 123 Y N 2.281 122.700 120.300 0.199 0.000 2.624 123 Y HA 0.374 4.920 4.550 -0.007 0.000 0.260 123 Y C 0.110 176.115 175.900 0.176 0.000 1.090 123 Y CA 0.014 58.256 58.100 0.237 0.000 1.347 123 Y CB 0.662 39.358 38.460 0.393 0.000 1.349 123 Y HN 0.409 nan 8.280 nan 0.000 0.502 124 I N 0.709 121.475 120.570 0.327 0.000 2.827 124 I HA 0.683 4.849 4.170 -0.007 0.000 0.298 124 I C -1.806 174.547 176.117 0.393 0.000 1.235 124 I CA -0.929 60.470 61.300 0.166 0.000 1.021 124 I CB 2.064 39.994 38.000 -0.116 0.000 1.259 124 I HN 0.223 nan 8.210 nan 0.000 0.427 125 A N 5.906 128.983 122.820 0.428 0.000 2.572 125 A HA 0.685 5.001 4.320 -0.007 0.000 0.295 125 A C -1.926 175.987 177.584 0.549 0.000 1.072 125 A CA -0.547 51.779 52.037 0.482 0.000 0.691 125 A CB 1.675 20.849 19.000 0.290 0.000 1.291 125 A HN 0.682 nan 8.150 nan 0.000 0.404 126 L N 1.122 122.624 121.223 0.465 0.000 2.371 126 L HA 0.461 4.797 4.340 -0.007 0.000 0.272 126 L C 0.289 177.196 176.870 0.061 0.000 1.124 126 L CA 0.245 55.117 54.840 0.054 0.000 0.816 126 L CB 0.551 42.584 42.059 -0.043 0.000 1.129 126 L HN 0.704 nan 8.230 nan 0.000 0.448 127 K N 2.801 123.173 120.400 -0.046 0.000 2.090 127 K HA 0.113 4.429 4.320 -0.007 0.000 0.250 127 K C 0.643 177.255 176.600 0.021 0.000 1.004 127 K CA -0.439 55.855 56.287 0.012 0.000 0.919 127 K CB 0.762 33.259 32.500 -0.006 0.000 1.045 127 K HN 0.661 nan 8.250 nan 0.000 0.471 128 E N 1.299 121.528 120.200 0.049 0.000 2.455 128 E HA -0.211 4.135 4.350 -0.007 0.000 0.202 128 E C 0.310 176.940 176.600 0.050 0.000 1.045 128 E CA 1.282 57.720 56.400 0.065 0.000 0.872 128 E CB 0.143 29.875 29.700 0.054 0.000 0.792 128 E HN 0.503 nan 8.360 nan 0.000 0.542 129 D N -0.654 119.756 120.400 0.017 0.000 2.360 129 D HA -0.077 4.558 4.640 -0.007 0.000 0.210 129 D C 1.029 177.324 176.300 -0.009 0.000 1.047 129 D CA -0.032 53.974 54.000 0.011 0.000 0.854 129 D CB -0.346 40.451 40.800 -0.005 0.000 0.936 129 D HN 0.248 nan 8.370 nan 0.000 0.514 130 L N -0.932 120.266 121.223 -0.041 0.000 3.843 130 L HA -0.300 4.036 4.340 -0.007 0.000 0.411 130 L C 1.065 177.847 176.870 -0.147 0.000 1.205 130 L CA 0.433 55.220 54.840 -0.088 0.000 0.945 130 L CB -1.674 40.382 42.059 -0.004 0.000 1.929 130 L HN 0.149 nan 8.230 nan 0.000 0.934 131 R N -1.999 118.391 120.500 -0.183 0.000 2.551 131 R HA 0.261 4.597 4.340 -0.007 0.000 0.202 131 R C 0.575 176.730 176.300 -0.242 0.000 0.861 131 R CA 0.516 56.521 56.100 -0.158 0.000 1.018 131 R CB 0.682 30.943 30.300 -0.064 0.000 1.435 131 R HN 0.236 nan 8.270 nan 0.000 0.659 132 S N -0.378 115.169 115.700 -0.256 0.000 2.704 132 S HA 0.487 4.953 4.470 -0.007 0.000 0.305 132 S C -1.348 173.046 174.600 -0.343 0.000 1.107 132 S CA -0.624 57.450 58.200 -0.211 0.000 0.993 132 S CB 1.238 64.412 63.200 -0.043 0.000 1.110 132 S HN 0.117 nan 8.310 nan 0.000 0.534 133 W N 0.269 121.612 121.300 0.073 0.000 2.736 133 W HA 0.465 5.121 4.660 -0.007 0.000 0.335 133 W C -0.478 176.061 176.519 0.033 0.000 1.059 133 W CA -0.634 56.760 57.345 0.082 0.000 1.226 133 W CB 1.227 30.739 29.460 0.086 0.000 1.416 133 W HN 0.325 nan 8.180 nan 0.000 0.505 134 T N 2.815 117.542 114.554 0.289 0.000 2.781 134 T HA 0.578 4.924 4.350 -0.007 0.000 0.305 134 T C -0.119 174.633 174.700 0.086 0.000 1.001 134 T CA -0.365 61.824 62.100 0.147 0.000 0.950 134 T CB 0.282 69.227 68.868 0.128 0.000 0.955 134 T HN 0.474 nan 8.240 nan 0.000 0.471 135 A N 2.410 125.219 122.820 -0.017 0.000 2.274 135 A HA 0.783 5.099 4.320 -0.007 0.000 0.309 135 A C 1.174 178.672 177.584 -0.144 0.000 1.226 135 A CA -0.578 51.359 52.037 -0.167 0.000 0.853 135 A CB 0.604 19.448 19.000 -0.261 0.000 1.146 135 A HN 0.888 nan 8.150 nan 0.000 0.518 136 A N 2.224 124.939 122.820 -0.175 0.000 1.850 136 A HA 0.159 4.475 4.320 -0.007 0.000 0.212 136 A C 0.851 178.383 177.584 -0.086 0.000 1.208 136 A CA 0.971 52.955 52.037 -0.089 0.000 0.609 136 A CB -0.202 18.781 19.000 -0.028 0.000 0.860 136 A HN 0.757 nan 8.150 nan 0.000 0.448 137 D N -1.342 118.981 120.400 -0.128 0.000 2.437 137 D HA 0.299 4.934 4.640 -0.007 0.000 0.259 137 D C 1.000 177.185 176.300 -0.191 0.000 1.118 137 D CA -0.539 53.413 54.000 -0.080 0.000 1.017 137 D CB 0.772 41.613 40.800 0.067 0.000 1.120 137 D HN 0.020 nan 8.370 nan 0.000 0.541 138 M N 0.387 119.880 119.600 -0.178 0.000 2.319 138 M HA -0.071 4.405 4.480 -0.007 0.000 0.265 138 M C 1.855 177.942 176.300 -0.355 0.000 1.068 138 M CA 0.772 55.936 55.300 -0.226 0.000 1.118 138 M CB -0.647 31.852 32.600 -0.168 0.000 1.395 138 M HN 0.414 nan 8.290 nan 0.000 0.435 139 A N 0.394 122.959 122.820 -0.425 0.000 1.873 139 A HA 0.010 4.326 4.320 -0.007 0.000 0.215 139 A C 2.378 179.594 177.584 -0.614 0.000 1.186 139 A CA 1.857 53.512 52.037 -0.637 0.000 0.616 139 A CB -0.879 17.758 19.000 -0.607 0.000 0.823 139 A HN 0.456 nan 8.150 nan 0.000 0.442 140 A N -1.084 121.347 122.820 -0.647 0.000 2.024 140 A HA -0.238 4.078 4.320 -0.007 0.000 0.220 140 A C 2.121 179.289 177.584 -0.692 0.000 1.164 140 A CA 1.761 53.176 52.037 -1.037 0.000 0.643 140 A CB -0.511 17.841 19.000 -1.079 0.000 0.806 140 A HN 0.659 nan 8.150 nan 0.000 0.451 141 Q N -1.148 118.327 119.800 -0.542 0.000 2.230 141 Q HA -0.101 4.235 4.340 -0.007 0.000 0.202 141 Q C 1.862 177.488 176.000 -0.622 0.000 0.963 141 Q CA 1.559 57.035 55.803 -0.545 0.000 0.866 141 Q CB -0.077 28.423 28.738 -0.396 0.000 0.931 141 Q HN 0.678 nan 8.270 nan 0.000 0.452 142 T N -0.078 114.167 114.554 -0.516 0.000 2.821 142 T HA -0.096 4.250 4.350 -0.007 0.000 0.267 142 T C 1.733 176.194 174.700 -0.398 0.000 1.046 142 T CA 1.633 63.492 62.100 -0.401 0.000 1.139 142 T CB -0.254 68.294 68.868 -0.534 0.000 0.871 142 T HN 0.313 nan 8.240 nan 0.000 0.454 143 T N 1.615 115.858 114.554 -0.519 0.000 2.821 143 T HA -0.048 4.298 4.350 -0.007 0.000 0.267 143 T C 1.936 176.115 174.700 -0.868 0.000 1.046 143 T CA 1.051 62.747 62.100 -0.673 0.000 1.139 143 T CB -0.110 68.349 68.868 -0.682 0.000 0.871 143 T HN 0.394 nan 8.240 nan 0.000 0.454 144 K N 0.210 120.162 120.400 -0.748 0.000 2.026 144 K HA -0.186 4.130 4.320 -0.007 0.000 0.208 144 K C 2.182 178.544 176.600 -0.396 0.000 1.048 144 K CA 1.397 57.296 56.287 -0.646 0.000 0.929 144 K CB -0.118 32.050 32.500 -0.552 0.000 0.713 144 K HN 0.353 nan 8.250 nan 0.000 0.439 145 H N 0.593 119.522 119.070 -0.233 0.000 2.457 145 H HA -0.020 4.532 4.556 -0.007 0.000 0.294 145 H C 1.829 177.097 175.328 -0.101 0.000 1.064 145 H CA 1.030 56.998 56.048 -0.134 0.000 1.330 145 H CB 0.147 29.838 29.762 -0.118 0.000 1.395 145 H HN 0.251 nan 8.280 nan 0.000 0.541 146 K N -0.315 120.065 120.400 -0.033 0.000 2.001 146 K HA -0.131 4.185 4.320 -0.007 0.000 0.208 146 K C 2.023 178.705 176.600 0.136 0.000 1.048 146 K CA 1.085 57.393 56.287 0.035 0.000 0.932 146 K CB -0.063 32.448 32.500 0.018 0.000 0.715 146 K HN 0.215 nan 8.250 nan 0.000 0.437 147 W N 1.855 123.006 121.300 -0.247 0.000 2.392 147 W HA -0.069 4.586 4.660 -0.007 0.000 0.279 147 W C 1.810 178.225 176.519 -0.174 0.000 1.225 147 W CA 0.510 57.671 57.345 -0.307 0.000 1.233 147 W CB -0.661 28.373 29.460 -0.710 0.000 1.122 147 W HN 0.268 nan 8.180 nan 0.000 0.561 148 E N -0.291 119.949 120.200 0.068 0.000 2.072 148 E HA -0.117 4.228 4.350 -0.007 0.000 0.191 148 E C 2.335 178.884 176.600 -0.085 0.000 0.985 148 E CA 1.456 57.896 56.400 0.067 0.000 0.801 148 E CB -0.149 29.618 29.700 0.111 0.000 0.750 148 E HN 0.100 nan 8.360 nan 0.000 0.452 149 A N 0.823 123.633 122.820 -0.016 0.000 1.872 149 A HA 0.036 4.351 4.320 -0.007 0.000 0.214 149 A C 2.221 179.836 177.584 0.052 0.000 1.187 149 A CA 1.330 53.363 52.037 -0.007 0.000 0.614 149 A CB -0.381 18.643 19.000 0.040 0.000 0.826 149 A HN 0.288 nan 8.150 nan 0.000 0.442 150 A N -1.859 121.007 122.820 0.076 0.000 2.235 150 A HA 0.123 4.439 4.320 -0.007 0.000 0.208 150 A C 0.603 178.294 177.584 0.178 0.000 1.172 150 A CA 0.517 52.625 52.037 0.118 0.000 0.786 150 A CB -0.750 18.286 19.000 0.059 0.000 0.804 150 A HN 0.621 nan 8.150 nan 0.000 0.479 151 H N -1.764 117.355 119.070 0.082 0.000 2.748 151 H HA -0.133 4.418 4.556 -0.007 0.000 0.322 151 H C 1.054 176.429 175.328 0.079 0.000 1.208 151 H CA 0.473 56.579 56.048 0.097 0.000 1.151 151 H CB -1.742 28.052 29.762 0.054 0.000 1.505 151 H HN 0.295 nan 8.280 nan 0.000 0.429 152 V N -0.068 119.936 119.914 0.151 0.000 2.379 152 V HA -0.236 3.879 4.120 -0.007 0.000 0.245 152 V C 2.579 178.794 176.094 0.202 0.000 1.044 152 V CA 2.023 64.359 62.300 0.059 0.000 1.036 152 V CB -0.503 31.187 31.823 -0.221 0.000 0.664 152 V HN 0.711 nan 8.190 nan 0.000 0.453 153 A N 0.021 123.080 122.820 0.399 0.000 1.908 153 A HA -0.269 4.046 4.320 -0.007 0.000 0.218 153 A C 2.114 179.717 177.584 0.031 0.000 1.181 153 A CA 2.091 54.176 52.037 0.081 0.000 0.627 153 A CB -0.513 18.419 19.000 -0.113 0.000 0.818 153 A HN 0.583 nan 8.150 nan 0.000 0.445 154 E N -0.231 120.024 120.200 0.093 0.000 2.110 154 E HA -0.203 4.143 4.350 -0.007 0.000 0.193 154 E C 2.274 178.895 176.600 0.034 0.000 0.988 154 E CA 1.562 58.002 56.400 0.067 0.000 0.804 154 E CB -0.161 29.613 29.700 0.123 0.000 0.745 154 E HN 0.760 nan 8.360 nan 0.000 0.458 155 Q N -0.258 119.564 119.800 0.036 0.000 2.096 155 Q HA -0.081 4.254 4.340 -0.007 0.000 0.197 155 Q C 2.167 178.168 176.000 0.003 0.000 0.964 155 Q CA 0.683 56.488 55.803 0.003 0.000 0.838 155 Q CB -0.057 28.665 28.738 -0.026 0.000 0.906 155 Q HN 0.203 nan 8.270 nan 0.000 0.444 156 L N 1.116 122.333 121.223 -0.010 0.000 2.093 156 L HA -0.140 4.196 4.340 -0.007 0.000 0.208 156 L C 2.376 179.276 176.870 0.050 0.000 1.085 156 L CA 1.637 56.479 54.840 0.003 0.000 0.755 156 L CB -0.383 41.645 42.059 -0.052 0.000 0.904 156 L HN 0.048 nan 8.230 nan 0.000 0.435 157 R N -0.525 119.973 120.500 -0.003 0.000 2.080 157 R HA -0.189 4.147 4.340 -0.007 0.000 0.236 157 R C 2.192 178.459 176.300 -0.056 0.000 1.137 157 R CA 1.563 57.643 56.100 -0.034 0.000 0.943 157 R CB -0.497 29.772 30.300 -0.053 0.000 0.846 157 R HN 0.474 nan 8.270 nan 0.000 0.431 158 A N 0.088 122.891 122.820 -0.028 0.000 1.986 158 A HA -0.251 4.065 4.320 -0.007 0.000 0.220 158 A C 2.000 179.592 177.584 0.014 0.000 1.171 158 A CA 1.612 53.632 52.037 -0.028 0.000 0.640 158 A CB -0.864 18.137 19.000 0.001 0.000 0.811 158 A HN 0.666 nan 8.150 nan 0.000 0.451 159 Y N 0.442 120.710 120.300 -0.053 0.000 2.133 159 Y HA -0.108 4.438 4.550 -0.007 0.000 0.287 159 Y C 1.956 177.860 175.900 0.006 0.000 1.134 159 Y CA 1.778 59.867 58.100 -0.019 0.000 1.133 159 Y CB -0.505 37.937 38.460 -0.031 0.000 0.987 159 Y HN 0.206 nan 8.280 nan 0.000 0.502 160 L N 0.020 121.146 121.223 -0.161 0.000 2.046 160 L HA -0.199 4.136 4.340 -0.007 0.000 0.208 160 L C 2.247 179.015 176.870 -0.170 0.000 1.077 160 L CA 1.938 56.676 54.840 -0.169 0.000 0.747 160 L CB -0.567 41.520 42.059 0.048 0.000 0.896 160 L HN 0.253 nan 8.230 nan 0.000 0.432 161 E N -0.494 119.466 120.200 -0.400 0.000 2.371 161 E HA -0.011 4.335 4.350 -0.007 0.000 0.194 161 E C 1.591 177.969 176.600 -0.370 0.000 1.012 161 E CA 0.528 56.464 56.400 -0.774 0.000 0.860 161 E CB 0.218 29.432 29.700 -0.810 0.000 0.811 161 E HN 0.553 nan 8.360 nan 0.000 0.502 162 G N 0.115 108.791 108.800 -0.206 0.000 2.694 162 G HA2 -0.109 3.846 3.960 -0.007 0.000 0.212 162 G HA3 -0.109 3.846 3.960 -0.007 0.000 0.212 162 G C 1.137 176.012 174.900 -0.042 0.000 2.030 162 G CA 0.346 45.388 45.100 -0.097 0.000 0.731 162 G HN 0.090 nan 8.290 nan 0.000 0.795 163 T N -0.082 114.487 114.554 0.025 0.000 2.946 163 T HA -0.163 4.182 4.350 -0.007 0.000 0.271 163 T C 2.217 176.966 174.700 0.082 0.000 1.104 163 T CA 1.878 64.064 62.100 0.144 0.000 1.114 163 T CB -0.677 68.328 68.868 0.228 0.000 0.867 163 T HN 0.356 nan 8.240 nan 0.000 0.513 164 c N -0.315 118.153 118.600 -0.220 0.000 2.587 164 c HA 0.106 4.672 4.570 -0.007 0.000 0.282 164 c C 2.697 176.762 174.090 -0.043 0.000 1.277 164 c CA 0.745 56.917 56.329 -0.263 0.000 1.702 164 c CB -1.293 40.853 42.510 -0.607 0.000 2.113 164 c HN 0.443 nan 8.230 nan 0.000 0.490 165 V N 1.345 121.238 119.914 -0.036 0.000 2.392 165 V HA -0.215 3.900 4.120 -0.007 0.000 0.249 165 V C 2.283 178.357 176.094 -0.032 0.000 1.059 165 V CA 2.788 65.093 62.300 0.008 0.000 1.051 165 V CB -0.647 31.236 31.823 0.101 0.000 0.658 165 V HN 0.697 nan 8.190 nan 0.000 0.455 166 E N -1.152 119.042 120.200 -0.011 0.000 2.017 166 E HA -0.259 4.087 4.350 -0.007 0.000 0.193 166 E C 1.867 178.375 176.600 -0.154 0.000 0.997 166 E CA 2.013 58.380 56.400 -0.056 0.000 0.804 166 E CB -0.322 29.372 29.700 -0.010 0.000 0.757 166 E HN 0.791 nan 8.360 nan 0.000 0.448 167 W N 0.761 121.925 121.300 -0.226 0.000 2.465 167 W HA -0.067 4.589 4.660 -0.008 0.000 0.268 167 W C 2.051 178.112 176.519 -0.763 0.000 1.242 167 W CA 0.279 57.361 57.345 -0.439 0.000 1.248 167 W CB -0.126 29.160 29.460 -0.289 0.000 1.118 167 W HN 0.149 nan 8.180 nan 0.000 0.587 168 L N 0.960 122.036 121.223 -0.245 0.000 2.023 168 L HA -0.066 4.270 4.340 -0.007 0.000 0.205 168 L C 2.300 178.915 176.870 -0.425 0.000 1.073 168 L CA 1.887 56.583 54.840 -0.239 0.000 0.745 168 L CB -0.936 41.062 42.059 -0.102 0.000 0.900 168 L HN -0.128 nan 8.230 nan 0.000 0.435 169 R N -0.507 119.713 120.500 -0.466 0.000 2.103 169 R HA -0.226 4.110 4.340 -0.007 0.000 0.242 169 R C 2.454 178.451 176.300 -0.506 0.000 1.142 169 R CA 1.879 57.575 56.100 -0.674 0.000 0.960 169 R CB -0.595 29.533 30.300 -0.288 0.000 0.858 169 R HN 0.433 nan 8.270 nan 0.000 0.439 170 R N 0.159 120.413 120.500 -0.410 0.000 2.073 170 R HA -0.196 4.140 4.340 -0.007 0.000 0.234 170 R C 1.802 177.950 176.300 -0.255 0.000 1.134 170 R CA 1.667 57.550 56.100 -0.363 0.000 0.952 170 R CB -0.304 29.653 30.300 -0.572 0.000 0.850 170 R HN 0.180 nan 8.270 nan 0.000 0.433 171 Y N 1.201 121.339 120.300 -0.271 0.000 2.128 171 Y HA -0.203 4.343 4.550 -0.007 0.000 0.284 171 Y C 2.288 177.801 175.900 -0.644 0.000 1.154 171 Y CA 1.061 58.923 58.100 -0.395 0.000 1.149 171 Y CB -0.872 37.348 38.460 -0.400 0.000 0.976 171 Y HN 0.056 nan 8.280 nan 0.000 0.505 172 L N 0.117 121.070 121.223 -0.450 0.000 1.990 172 L HA -0.287 4.048 4.340 -0.007 0.000 0.213 172 L C 2.493 179.197 176.870 -0.277 0.000 1.072 172 L CA 2.345 56.872 54.840 -0.520 0.000 0.755 172 L CB -0.773 40.772 42.059 -0.857 0.000 0.889 172 L HN 0.359 nan 8.230 nan 0.000 0.432 173 E N -0.751 119.374 120.200 -0.125 0.000 2.152 173 E HA -0.182 4.164 4.350 -0.007 0.000 0.192 173 E C 1.717 178.279 176.600 -0.063 0.000 0.983 173 E CA 0.995 57.406 56.400 0.018 0.000 0.818 173 E CB -0.334 29.434 29.700 0.113 0.000 0.758 173 E HN 0.468 nan 8.360 nan 0.000 0.467 174 N N 0.950 119.589 118.700 -0.102 0.000 2.331 174 N HA -0.048 4.688 4.740 -0.007 0.000 0.180 174 N C 1.223 176.679 175.510 -0.090 0.000 1.019 174 N CA 1.370 54.394 53.050 -0.044 0.000 0.881 174 N CB 0.310 38.829 38.487 0.054 0.000 0.972 174 N HN 0.362 nan 8.380 nan 0.000 0.435 175 G N 0.246 108.828 108.800 -0.364 0.000 4.144 175 G HA2 0.058 4.014 3.960 -0.007 0.000 0.297 175 G HA3 0.058 4.014 3.960 -0.007 0.000 0.297 175 G C 1.117 175.782 174.900 -0.392 0.000 1.090 175 G CA -0.368 44.411 45.100 -0.534 0.000 0.870 175 G HN 0.098 nan 8.290 nan 0.000 0.532 176 K N 0.922 121.197 120.400 -0.208 0.000 2.052 176 K HA -0.222 4.094 4.320 -0.007 0.000 0.215 176 K C 1.942 178.500 176.600 -0.070 0.000 1.053 176 K CA 1.937 58.160 56.287 -0.106 0.000 0.934 176 K CB -0.053 32.428 32.500 -0.031 0.000 0.717 176 K HN 0.427 nan 8.250 nan 0.000 0.450 177 E N -0.736 119.434 120.200 -0.050 0.000 2.267 177 E HA -0.160 4.186 4.350 -0.007 0.000 0.197 177 E C 1.763 178.349 176.600 -0.023 0.000 0.998 177 E CA 1.630 58.020 56.400 -0.017 0.000 0.830 177 E CB 0.052 29.753 29.700 0.002 0.000 0.751 177 E HN 0.647 nan 8.360 nan 0.000 0.491 178 T N -1.558 112.956 114.554 -0.065 0.000 3.156 178 T HA 0.090 4.436 4.350 -0.007 0.000 0.236 178 T C 2.038 176.672 174.700 -0.111 0.000 0.978 178 T CA -0.291 61.761 62.100 -0.080 0.000 1.240 178 T CB -0.534 68.307 68.868 -0.045 0.000 0.951 178 T HN -0.023 nan 8.240 nan 0.000 0.420 179 L N 1.119 122.235 121.223 -0.178 0.000 2.012 179 L HA -0.085 4.251 4.340 -0.007 0.000 0.210 179 L C 2.563 179.456 176.870 0.039 0.000 1.073 179 L CA 1.589 56.354 54.840 -0.125 0.000 0.748 179 L CB -0.789 41.063 42.059 -0.345 0.000 0.891 179 L HN 0.376 nan 8.230 nan 0.000 0.431 180 Q N -0.035 119.779 119.800 0.024 0.000 2.291 180 Q HA 0.070 4.406 4.340 -0.007 0.000 0.211 180 Q C 0.214 176.311 176.000 0.162 0.000 0.925 180 Q CA 0.026 55.917 55.803 0.147 0.000 0.949 180 Q CB 0.163 28.979 28.738 0.130 0.000 1.015 180 Q HN 0.254 nan 8.270 nan 0.000 0.477 181 R N 0.538 121.133 120.500 0.157 0.000 2.480 181 R HA 0.287 4.623 4.340 -0.007 0.000 0.306 181 R C -1.135 175.315 176.300 0.249 0.000 0.958 181 R CA -0.195 55.997 56.100 0.154 0.000 0.861 181 R CB 1.367 31.721 30.300 0.089 0.000 1.171 181 R HN -0.071 nan 8.270 nan 0.000 0.445 182 T N 3.143 117.844 114.554 0.246 0.000 2.744 182 T HA 0.200 4.545 4.350 -0.007 0.000 0.291 182 T C -0.862 174.023 174.700 0.309 0.000 0.957 182 T CA -0.623 61.669 62.100 0.320 0.000 1.002 182 T CB 1.031 70.040 68.868 0.236 0.000 0.919 182 T HN 0.393 nan 8.240 nan 0.000 0.468 183 D N 2.629 123.268 120.400 0.398 0.000 2.274 183 D HA 0.514 5.149 4.640 -0.007 0.000 0.239 183 D C 0.001 176.483 176.300 0.304 0.000 1.104 183 D CA -0.265 53.917 54.000 0.303 0.000 0.840 183 D CB 1.187 42.162 40.800 0.292 0.000 1.100 183 D HN 0.651 nan 8.370 nan 0.000 0.477 184 A N 3.907 126.850 122.820 0.205 0.000 2.340 184 A HA 0.516 4.832 4.320 -0.007 0.000 0.268 184 A C -2.168 175.445 177.584 0.047 0.000 1.100 184 A CA -1.162 50.947 52.037 0.121 0.000 0.803 184 A CB 0.113 19.189 19.000 0.128 0.000 1.043 184 A HN 0.364 nan 8.150 nan 0.000 0.488 185 P HA 0.134 nan 4.420 nan 0.000 0.271 185 P C -0.989 176.370 177.300 0.099 0.000 1.216 185 P CA 0.089 63.211 63.100 0.036 0.000 0.771 185 P CB 0.507 32.079 31.700 -0.214 0.000 0.864 186 K N 2.159 122.663 120.400 0.174 0.000 2.266 186 K HA 0.266 4.582 4.320 -0.007 0.000 0.274 186 K C 0.614 177.343 176.600 0.215 0.000 1.090 186 K CA -0.361 56.018 56.287 0.154 0.000 0.925 186 K CB 0.459 33.039 32.500 0.134 0.000 1.225 186 K HN 0.488 nan 8.250 nan 0.000 0.458 187 T N 0.405 115.065 114.554 0.176 0.000 2.899 187 T HA 0.368 4.714 4.350 -0.007 0.000 0.284 187 T C -0.120 174.755 174.700 0.292 0.000 1.004 187 T CA -0.666 61.555 62.100 0.203 0.000 1.043 187 T CB 1.034 69.959 68.868 0.095 0.000 1.013 187 T HN 0.764 nan 8.240 nan 0.000 0.518 188 H N 0.175 119.361 119.070 0.193 0.000 2.984 188 H HA 0.388 4.942 4.556 -0.003 0.000 0.298 188 H C -2.013 173.503 175.328 0.312 0.000 1.378 188 H CA -1.011 55.154 56.048 0.195 0.000 1.241 188 H CB 0.993 30.837 29.762 0.137 0.000 1.894 188 H HN 0.808 nan 8.280 nan 0.000 0.511 189 M N 1.749 121.529 119.600 0.299 0.000 2.724 189 M HA 0.540 5.016 4.480 -0.007 0.000 0.310 189 M C -0.704 175.825 176.300 0.382 0.000 1.217 189 M CA -0.368 55.120 55.300 0.312 0.000 0.894 189 M CB 2.260 35.130 32.600 0.450 0.000 1.719 189 M HN 0.955 nan 8.290 nan 0.000 0.479 190 T N -1.512 113.128 114.554 0.143 0.000 2.865 190 T HA 0.496 4.842 4.350 -0.007 0.000 0.294 190 T C -1.393 172.913 174.700 -0.657 0.000 1.119 190 T CA -0.716 61.333 62.100 -0.086 0.000 1.007 190 T CB 1.597 70.469 68.868 0.008 0.000 1.225 190 T HN 0.794 nan 8.240 nan 0.000 0.515 191 H N 1.051 119.486 119.070 -1.059 0.000 3.018 191 H HA 0.371 4.922 4.556 -0.009 0.000 0.334 191 H C -1.546 173.287 175.328 -0.824 0.000 0.983 191 H CA -0.393 54.987 56.048 -1.113 0.000 1.363 191 H CB 1.009 29.864 29.762 -1.511 0.000 1.668 191 H HN 0.906 nan 8.280 nan 0.000 0.513 192 H N 2.408 121.222 119.070 -0.426 0.000 2.495 192 H HA 0.534 5.084 4.556 -0.010 0.000 0.348 192 H C -0.250 174.865 175.328 -0.354 0.000 1.113 192 H CA -0.601 55.289 56.048 -0.264 0.000 1.195 192 H CB 1.679 31.314 29.762 -0.211 0.000 1.521 192 H HN 0.649 nan 8.280 nan 0.000 0.509 193 A N 2.889 125.653 122.820 -0.095 0.000 2.350 193 A HA 0.260 4.575 4.320 -0.007 0.000 0.293 193 A C 0.962 178.479 177.584 -0.112 0.000 1.231 193 A CA -0.501 51.465 52.037 -0.119 0.000 0.883 193 A CB -0.160 18.827 19.000 -0.021 0.000 1.133 193 A HN 0.709 nan 8.150 nan 0.000 0.533 194 V N 2.533 122.345 119.914 -0.169 0.000 2.548 194 V HA -0.046 4.070 4.120 -0.007 0.000 0.249 194 V C 1.362 177.370 176.094 -0.144 0.000 1.055 194 V CA 2.105 64.308 62.300 -0.160 0.000 1.065 194 V CB -0.990 30.712 31.823 -0.202 0.000 0.681 194 V HN 1.098 nan 8.190 nan 0.000 0.462 195 S N -0.988 114.615 115.700 -0.162 0.000 2.755 195 S HA 0.178 4.644 4.470 -0.007 0.000 0.286 195 S C 0.319 174.867 174.600 -0.085 0.000 1.207 195 S CA 0.039 58.162 58.200 -0.128 0.000 0.892 195 S CB 0.995 64.072 63.200 -0.204 0.000 1.240 195 S HN 0.230 nan 8.310 nan 0.000 0.525 196 D N 0.601 120.999 120.400 -0.004 0.000 2.312 196 D HA -0.124 4.511 4.640 -0.007 0.000 0.211 196 D C 1.102 177.457 176.300 0.091 0.000 0.964 196 D CA 1.714 55.747 54.000 0.056 0.000 0.877 196 D CB -0.654 40.202 40.800 0.094 0.000 0.924 196 D HN 0.855 nan 8.370 nan 0.000 0.515 197 H N -1.680 117.384 119.070 -0.010 0.000 2.916 197 H HA 0.511 5.063 4.556 -0.006 0.000 0.262 197 H C -0.558 174.754 175.328 -0.026 0.000 1.178 197 H CA -0.497 55.546 56.048 -0.009 0.000 1.090 197 H CB 0.263 30.021 29.762 -0.006 0.000 1.657 197 H HN 0.043 nan 8.280 nan 0.000 0.601 198 E N 0.638 120.635 120.200 -0.338 0.000 2.390 198 E HA 0.755 5.101 4.350 -0.007 0.000 0.277 198 E C -1.477 174.964 176.600 -0.265 0.000 0.939 198 E CA -1.032 55.185 56.400 -0.304 0.000 0.769 198 E CB 2.860 32.318 29.700 -0.403 0.000 1.251 198 E HN 0.391 nan 8.360 nan 0.000 0.450 199 A N 1.054 123.689 122.820 -0.307 0.000 2.549 199 A HA 0.639 4.955 4.320 -0.007 0.000 0.297 199 A C -0.950 176.354 177.584 -0.467 0.000 1.061 199 A CA -0.696 51.078 52.037 -0.438 0.000 0.690 199 A CB 1.803 20.402 19.000 -0.669 0.000 1.287 199 A HN 0.398 nan 8.150 nan 0.000 0.402 200 T N 1.771 116.075 114.554 -0.417 0.000 2.845 200 T HA 0.510 4.856 4.350 -0.007 0.000 0.288 200 T C -0.646 173.784 174.700 -0.450 0.000 0.980 200 T CA -0.018 61.874 62.100 -0.347 0.000 1.071 200 T CB 0.734 69.498 68.868 -0.173 0.000 0.941 200 T HN 0.453 nan 8.240 nan 0.000 0.487 201 L N 3.667 124.603 121.223 -0.479 0.000 2.298 201 L HA 0.536 4.871 4.340 -0.007 0.000 0.284 201 L C -0.031 176.742 176.870 -0.163 0.000 1.013 201 L CA -0.360 54.225 54.840 -0.425 0.000 0.824 201 L CB 0.991 42.706 42.059 -0.573 0.000 1.221 201 L HN 0.518 nan 8.230 nan 0.000 0.418 202 R N 3.970 124.455 120.500 -0.024 0.000 2.393 202 R HA 0.516 4.851 4.340 -0.007 0.000 0.315 202 R C -1.409 174.968 176.300 0.128 0.000 0.952 202 R CA -0.454 55.669 56.100 0.038 0.000 0.842 202 R CB 1.265 31.462 30.300 -0.172 0.000 1.163 202 R HN 0.724 nan 8.270 nan 0.000 0.450 203 c N 6.307 125.028 118.600 0.202 0.000 2.295 203 c HA 0.584 5.150 4.570 -0.007 0.000 0.331 203 c C -0.949 173.112 174.090 -0.049 0.000 1.280 203 c CA -0.613 55.746 56.329 0.051 0.000 1.746 203 c CB -0.443 41.956 42.510 -0.185 0.000 2.328 203 c HN 0.907 nan 8.230 nan 0.000 0.521 204 W N 3.797 125.055 121.300 -0.069 0.000 2.578 204 W HA 0.647 5.309 4.660 0.003 0.000 0.346 204 W C -0.135 176.425 176.519 0.068 0.000 1.075 204 W CA -0.452 56.899 57.345 0.010 0.000 1.233 204 W CB 1.684 31.036 29.460 -0.180 0.000 1.358 204 W HN 0.900 nan 8.180 nan 0.000 0.574 205 A N 3.752 126.862 122.820 0.484 0.000 2.411 205 A HA 0.783 5.099 4.320 -0.007 0.000 0.285 205 A C -1.506 176.461 177.584 0.638 0.000 1.129 205 A CA -0.504 51.757 52.037 0.373 0.000 0.736 205 A CB 0.408 19.466 19.000 0.097 0.000 1.186 205 A HN 0.644 nan 8.150 nan 0.000 0.445 206 L N 1.479 123.017 121.223 0.525 0.000 2.333 206 L HA 0.579 4.915 4.340 -0.007 0.000 0.263 206 L C 0.931 177.988 176.870 0.311 0.000 1.014 206 L CA -0.391 54.695 54.840 0.409 0.000 0.820 206 L CB 2.072 44.292 42.059 0.269 0.000 1.352 206 L HN 1.276 nan 8.230 nan 0.000 0.421 207 S N 0.417 116.195 115.700 0.129 0.000 3.477 207 S HA -0.242 4.224 4.470 -0.007 0.000 0.371 207 S C -0.452 174.239 174.600 0.151 0.000 0.965 207 S CA 0.867 59.104 58.200 0.062 0.000 1.239 207 S CB -2.558 60.682 63.200 0.066 0.000 0.918 207 S HN 0.530 nan 8.310 nan 0.000 0.498 208 F N -1.587 118.447 119.950 0.139 0.000 2.483 208 F HA 0.907 5.429 4.527 -0.008 0.000 0.329 208 F C -0.340 175.676 175.800 0.360 0.000 1.064 208 F CA -1.916 56.142 58.000 0.095 0.000 0.986 208 F CB 0.688 39.559 39.000 -0.216 0.000 1.218 208 F HN 0.221 nan 8.300 nan 0.000 0.484 209 Y N 2.474 123.066 120.300 0.486 0.000 2.519 209 Y HA 0.516 5.061 4.550 -0.008 0.000 0.336 209 Y C -2.881 173.380 175.900 0.601 0.000 1.089 209 Y CA -2.467 55.958 58.100 0.542 0.000 1.025 209 Y CB 2.482 41.157 38.460 0.358 0.000 1.318 209 Y HN 0.512 nan 8.280 nan 0.000 0.452 210 P HA 0.120 nan 4.420 nan 0.000 0.282 210 P C -0.132 177.121 177.300 -0.079 0.000 1.286 210 P CA 0.494 63.259 63.100 -0.557 0.000 0.777 210 P CB 0.827 32.237 31.700 -0.484 0.000 1.184 211 A N -1.067 121.435 122.820 -0.529 0.000 2.121 211 A HA -0.084 4.232 4.320 -0.007 0.000 0.218 211 A C 1.143 178.686 177.584 -0.069 0.000 1.154 211 A CA 1.043 52.697 52.037 -0.640 0.000 0.679 211 A CB -0.807 17.480 19.000 -1.187 0.000 0.795 211 A HN 0.441 nan 8.150 nan 0.000 0.458 212 E N -0.193 119.954 120.200 -0.088 0.000 2.351 212 E HA 0.398 4.743 4.350 -0.007 0.000 0.266 212 E C -1.163 175.437 176.600 -0.001 0.000 1.031 212 E CA 0.280 56.636 56.400 -0.073 0.000 0.911 212 E CB 0.695 30.308 29.700 -0.144 0.000 0.986 212 E HN 0.443 nan 8.360 nan 0.000 0.446 213 I N 1.966 122.510 120.570 -0.043 0.000 2.743 213 I HA 0.127 4.293 4.170 -0.007 0.000 0.292 213 I C -1.181 174.875 176.117 -0.101 0.000 1.343 213 I CA -0.149 61.083 61.300 -0.113 0.000 1.038 213 I CB 2.149 39.905 38.000 -0.407 0.000 1.311 213 I HN 0.179 nan 8.210 nan 0.000 0.426 214 T N 7.796 122.295 114.554 -0.091 0.000 2.821 214 T HA 0.502 4.847 4.350 -0.007 0.000 0.307 214 T C -0.724 173.932 174.700 -0.073 0.000 1.034 214 T CA -0.263 61.795 62.100 -0.069 0.000 0.953 214 T CB 0.725 69.561 68.868 -0.053 0.000 0.968 214 T HN 0.270 nan 8.240 nan 0.000 0.462 215 L N 3.577 124.756 121.223 -0.073 0.000 2.272 215 L HA 0.591 4.926 4.340 -0.007 0.000 0.289 215 L C 0.117 176.960 176.870 -0.045 0.000 1.032 215 L CA 0.274 55.064 54.840 -0.084 0.000 0.810 215 L CB 1.396 43.405 42.059 -0.084 0.000 1.205 215 L HN 0.585 nan 8.230 nan 0.000 0.422 216 T N 3.148 117.674 114.554 -0.046 0.000 2.916 216 T HA 0.408 4.753 4.350 -0.007 0.000 0.298 216 T C -1.315 173.414 174.700 0.048 0.000 1.031 216 T CA -0.312 61.810 62.100 0.036 0.000 0.993 216 T CB 0.739 69.630 68.868 0.038 0.000 1.045 216 T HN 0.393 nan 8.240 nan 0.000 0.454 217 W N 2.968 124.346 121.300 0.131 0.000 2.570 217 W HA 0.620 5.275 4.660 -0.010 0.000 0.337 217 W C 0.208 176.837 176.519 0.184 0.000 1.067 217 W CA -0.389 57.063 57.345 0.178 0.000 1.229 217 W CB 1.239 30.794 29.460 0.158 0.000 1.355 217 W HN 0.628 nan 8.180 nan 0.000 0.555 218 Q N 2.040 122.182 119.800 0.570 0.000 2.534 218 Q HA 0.602 4.938 4.340 -0.007 0.000 0.290 218 Q C -1.603 174.517 176.000 0.199 0.000 0.991 218 Q CA -1.321 54.668 55.803 0.310 0.000 0.783 218 Q CB 2.463 31.314 28.738 0.190 0.000 1.470 218 Q HN 0.576 nan 8.270 nan 0.000 0.406 219 R N 0.591 121.069 120.500 -0.038 0.000 2.532 219 R HA 0.255 4.591 4.340 -0.007 0.000 0.297 219 R C -1.032 175.166 176.300 -0.170 0.000 0.984 219 R CA -0.050 55.848 56.100 -0.337 0.000 0.884 219 R CB 0.850 30.788 30.300 -0.604 0.000 1.182 219 R HN 0.895 nan 8.270 nan 0.000 0.442 220 D N 2.703 123.020 120.400 -0.138 0.000 3.059 220 D HA -0.207 4.429 4.640 -0.007 0.000 0.213 220 D C 0.745 177.034 176.300 -0.019 0.000 1.144 220 D CA 2.207 56.171 54.000 -0.061 0.000 0.975 220 D CB -0.888 39.875 40.800 -0.062 0.000 1.125 220 D HN 1.021 nan 8.370 nan 0.000 0.412 221 G N -1.213 107.588 108.800 0.001 0.000 2.284 221 G HA2 -0.222 3.734 3.960 -0.007 0.000 0.201 221 G HA3 -0.222 3.734 3.960 -0.007 0.000 0.201 221 G C -0.051 174.845 174.900 -0.007 0.000 0.998 221 G CA 0.125 45.231 45.100 0.010 0.000 0.651 221 G HN 0.364 nan 8.290 nan 0.000 0.489 222 E N 1.536 121.729 120.200 -0.011 0.000 2.202 222 E HA 0.564 4.910 4.350 -0.007 0.000 0.272 222 E C -0.597 176.009 176.600 0.011 0.000 0.951 222 E CA -0.764 55.630 56.400 -0.010 0.000 0.813 222 E CB 0.914 30.607 29.700 -0.012 0.000 1.151 222 E HN 0.210 nan 8.360 nan 0.000 0.398 223 D N 1.500 121.909 120.400 0.014 0.000 2.506 223 D HA 0.014 4.649 4.640 -0.007 0.000 0.234 223 D C -0.236 176.110 176.300 0.077 0.000 1.143 223 D CA 0.494 54.524 54.000 0.049 0.000 0.871 223 D CB 0.428 41.245 40.800 0.028 0.000 1.190 223 D HN 0.112 nan 8.370 nan 0.000 0.459 224 Q N 0.778 120.663 119.800 0.142 0.000 2.721 224 Q HA 0.229 4.564 4.340 -0.007 0.000 0.257 224 Q C -0.059 176.026 176.000 0.142 0.000 1.070 224 Q CA -0.241 55.655 55.803 0.155 0.000 0.910 224 Q CB 0.358 29.249 28.738 0.254 0.000 1.163 224 Q HN 0.326 nan 8.270 nan 0.000 0.501 225 T N 0.302 114.910 114.554 0.089 0.000 3.085 225 T HA -0.001 4.345 4.350 -0.007 0.000 0.263 225 T C 0.321 175.051 174.700 0.050 0.000 1.127 225 T CA 0.478 62.619 62.100 0.069 0.000 1.103 225 T CB 0.111 69.004 68.868 0.043 0.000 0.921 225 T HN 0.379 nan 8.240 nan 0.000 0.510 226 Q N 1.059 120.887 119.800 0.047 0.000 2.256 226 Q HA 0.206 4.542 4.340 -0.007 0.000 0.257 226 Q C -0.437 175.571 176.000 0.014 0.000 0.936 226 Q CA -0.335 55.484 55.803 0.026 0.000 0.903 226 Q CB 0.571 29.324 28.738 0.026 0.000 1.263 226 Q HN 0.145 nan 8.270 nan 0.000 0.440 227 D N 1.850 122.243 120.400 -0.011 0.000 2.981 227 D HA -0.148 4.488 4.640 -0.007 0.000 0.223 227 D C -0.942 175.310 176.300 -0.081 0.000 1.151 227 D CA 1.074 55.044 54.000 -0.049 0.000 0.827 227 D CB -0.821 39.939 40.800 -0.066 0.000 1.101 227 D HN 0.509 nan 8.370 nan 0.000 0.426 228 T N 0.972 115.509 114.554 -0.029 0.000 2.837 228 T HA 0.355 4.700 4.350 -0.007 0.000 0.285 228 T C 0.085 174.800 174.700 0.025 0.000 0.984 228 T CA -0.307 61.794 62.100 0.001 0.000 1.049 228 T CB 2.553 71.470 68.868 0.082 0.000 0.947 228 T HN 0.078 nan 8.240 nan 0.000 0.472 229 E N 2.645 122.887 120.200 0.070 0.000 2.176 229 E HA 0.510 4.856 4.350 -0.007 0.000 0.267 229 E C -1.613 174.996 176.600 0.015 0.000 0.893 229 E CA -0.789 55.650 56.400 0.065 0.000 0.761 229 E CB 1.032 30.833 29.700 0.170 0.000 1.133 229 E HN 0.308 nan 8.360 nan 0.000 0.409 230 L N 6.377 127.524 121.223 -0.128 0.000 2.343 230 L HA 0.373 4.709 4.340 -0.007 0.000 0.278 230 L C -0.954 175.678 176.870 -0.395 0.000 0.996 230 L CA -0.772 53.933 54.840 -0.225 0.000 0.831 230 L CB 1.502 43.504 42.059 -0.094 0.000 1.232 230 L HN 0.396 nan 8.230 nan 0.000 0.413 231 V N 1.837 121.325 119.914 -0.710 0.000 2.863 231 V HA 0.604 4.720 4.120 -0.007 0.000 0.307 231 V C 0.073 175.958 176.094 -0.348 0.000 1.061 231 V CA -0.685 61.253 62.300 -0.603 0.000 1.024 231 V CB 1.250 32.530 31.823 -0.905 0.000 1.049 231 V HN 0.895 nan 8.190 nan 0.000 0.471 232 E N 1.315 121.385 120.200 -0.217 0.000 2.383 232 E HA 0.266 4.612 4.350 -0.007 0.000 0.264 232 E C -0.275 176.281 176.600 -0.073 0.000 1.050 232 E CA -0.514 55.814 56.400 -0.121 0.000 0.896 232 E CB 0.446 30.097 29.700 -0.083 0.000 0.982 232 E HN 0.713 nan 8.360 nan 0.000 0.424 233 T N 3.416 117.964 114.554 -0.010 0.000 2.908 233 T HA 0.048 4.394 4.350 -0.007 0.000 0.301 233 T C 0.159 174.926 174.700 0.111 0.000 1.019 233 T CA 0.019 62.173 62.100 0.089 0.000 1.152 233 T CB -0.059 68.867 68.868 0.097 0.000 0.966 233 T HN 0.523 nan 8.240 nan 0.000 0.540 234 R N 2.940 123.539 120.500 0.164 0.000 2.807 234 R HA 0.595 4.931 4.340 -0.007 0.000 0.276 234 R C -3.209 173.202 176.300 0.185 0.000 0.979 234 R CA -2.578 53.614 56.100 0.154 0.000 0.928 234 R CB 1.210 31.570 30.300 0.100 0.000 1.191 234 R HN 0.270 nan 8.270 nan 0.000 0.471 235 P HA 0.054 nan 4.420 nan 0.000 0.276 235 P C -0.079 177.153 177.300 -0.114 0.000 1.230 235 P CA -0.086 62.935 63.100 -0.131 0.000 0.776 235 P CB 1.541 33.175 31.700 -0.110 0.000 0.888 236 A N 3.037 125.744 122.820 -0.189 0.000 2.119 236 A HA 0.296 4.612 4.320 -0.007 0.000 0.216 236 A C 1.652 179.183 177.584 -0.088 0.000 1.152 236 A CA 1.278 53.256 52.037 -0.098 0.000 0.708 236 A CB -1.137 17.800 19.000 -0.105 0.000 0.805 236 A HN 0.697 nan 8.150 nan 0.000 0.460 237 G N -0.135 108.589 108.800 -0.126 0.000 2.179 237 G HA2 -0.237 3.719 3.960 -0.007 0.000 0.220 237 G HA3 -0.237 3.719 3.960 -0.007 0.000 0.220 237 G C 0.254 175.100 174.900 -0.090 0.000 0.990 237 G CA 0.745 45.792 45.100 -0.088 0.000 0.646 237 G HN 0.770 nan 8.290 nan 0.000 0.517 238 D N -0.542 119.791 120.400 -0.112 0.000 2.431 238 D HA 0.447 5.082 4.640 -0.007 0.000 0.213 238 D C 1.699 177.930 176.300 -0.114 0.000 1.130 238 D CA 0.614 54.559 54.000 -0.091 0.000 0.834 238 D CB -0.166 40.592 40.800 -0.070 0.000 0.985 238 D HN 1.537 nan 8.370 nan 0.000 0.504 239 G N 0.123 108.814 108.800 -0.182 0.000 2.195 239 G HA2 -0.245 3.711 3.960 -0.007 0.000 0.224 239 G HA3 -0.245 3.711 3.960 -0.007 0.000 0.224 239 G C 0.519 175.255 174.900 -0.274 0.000 0.990 239 G CA 0.347 45.334 45.100 -0.189 0.000 0.639 239 G HN 0.796 nan 8.290 nan 0.000 0.514 240 T N -1.345 113.028 114.554 -0.302 0.000 2.897 240 T HA 0.802 5.148 4.350 -0.007 0.000 0.278 240 T C 0.041 174.318 174.700 -0.706 0.000 0.981 240 T CA -0.693 61.239 62.100 -0.281 0.000 0.973 240 T CB 1.967 70.781 68.868 -0.088 0.000 1.092 240 T HN 0.364 nan 8.240 nan 0.000 0.543 241 F N -0.278 119.421 119.950 -0.419 0.000 2.613 241 F HA 0.654 5.177 4.527 -0.007 0.000 0.342 241 F C 0.589 175.887 175.800 -0.836 0.000 1.066 241 F CA -0.980 56.649 58.000 -0.618 0.000 1.002 241 F CB 2.078 40.642 39.000 -0.727 0.000 1.319 241 F HN 0.577 nan 8.300 nan 0.000 0.495 242 Q N 0.564 120.251 119.800 -0.188 0.000 2.501 242 Q HA 0.642 4.977 4.340 -0.007 0.000 0.288 242 Q C -1.539 174.704 176.000 0.405 0.000 1.051 242 Q CA -1.339 54.576 55.803 0.188 0.000 0.788 242 Q CB 3.809 32.716 28.738 0.280 0.000 1.469 242 Q HN 0.526 nan 8.270 nan 0.000 0.416 243 K N 1.020 121.731 120.400 0.520 0.000 2.639 243 K HA 0.408 4.723 4.320 -0.007 0.000 0.279 243 K C -2.078 174.624 176.600 0.171 0.000 0.976 243 K CA -0.591 55.848 56.287 0.254 0.000 0.861 243 K CB 1.712 34.367 32.500 0.257 0.000 1.436 243 K HN 0.740 nan 8.250 nan 0.000 0.400 244 W N 1.013 122.191 121.300 -0.204 0.000 3.033 244 W HA 0.821 5.479 4.660 -0.004 0.000 0.336 244 W C -1.837 174.540 176.519 -0.237 0.000 1.173 244 W CA -1.075 55.996 57.345 -0.457 0.000 1.185 244 W CB 1.404 30.139 29.460 -1.208 0.000 1.425 244 W HN 0.669 nan 8.180 nan 0.000 0.536 245 A N 1.649 124.634 122.820 0.275 0.000 2.343 245 A HA 0.851 5.166 4.320 -0.007 0.000 0.308 245 A C -1.147 176.835 177.584 0.664 0.000 1.092 245 A CA -0.562 51.706 52.037 0.385 0.000 0.751 245 A CB 1.160 20.320 19.000 0.266 0.000 1.203 245 A HN 1.165 nan 8.150 nan 0.000 0.452 246 A N 1.338 124.475 122.820 0.527 0.000 2.374 246 A HA 0.843 5.159 4.320 -0.007 0.000 0.317 246 A C -0.985 176.476 177.584 -0.206 0.000 1.094 246 A CA -0.669 51.475 52.037 0.178 0.000 0.765 246 A CB 1.665 20.700 19.000 0.058 0.000 1.268 246 A HN 1.944 nan 8.150 nan 0.000 0.438 247 V N 2.218 121.754 119.914 -0.629 0.000 2.789 247 V HA 0.566 4.681 4.120 -0.007 0.000 0.311 247 V C -0.928 174.808 176.094 -0.598 0.000 1.073 247 V CA -0.507 61.370 62.300 -0.706 0.000 0.921 247 V CB 2.146 33.249 31.823 -1.201 0.000 1.009 247 V HN 0.786 nan 8.190 nan 0.000 0.426 248 V N 6.958 126.622 119.914 -0.418 0.000 2.432 248 V HA 0.424 4.539 4.120 -0.007 0.000 0.271 248 V C -0.049 175.796 176.094 -0.415 0.000 1.046 248 V CA -0.136 61.946 62.300 -0.363 0.000 0.945 248 V CB 1.420 33.105 31.823 -0.229 0.000 0.992 248 V HN 0.635 nan 8.190 nan 0.000 0.471 249 V N 8.067 127.707 119.914 -0.457 0.000 2.555 249 V HA 0.438 4.554 4.120 -0.007 0.000 0.302 249 V C -2.160 173.812 176.094 -0.204 0.000 1.038 249 V CA -1.986 60.052 62.300 -0.438 0.000 0.887 249 V CB 2.310 33.761 31.823 -0.619 0.000 0.991 249 V HN 0.732 nan 8.190 nan 0.000 0.434 250 P HA 0.121 nan 4.420 nan 0.000 0.268 250 P C -0.140 177.177 177.300 0.029 0.000 1.204 250 P CA 0.020 63.124 63.100 0.007 0.000 0.768 250 P CB 0.577 32.317 31.700 0.067 0.000 0.842 251 S N 1.931 117.654 115.700 0.037 0.000 2.552 251 S HA 0.306 4.772 4.470 -0.007 0.000 0.289 251 S C 1.624 176.279 174.600 0.092 0.000 1.304 251 S CA 1.079 59.321 58.200 0.070 0.000 1.063 251 S CB -0.390 62.854 63.200 0.073 0.000 0.848 251 S HN 0.916 nan 8.310 nan 0.000 0.499 252 G N 2.093 110.960 108.800 0.111 0.000 2.175 252 G HA2 -0.215 3.740 3.960 -0.007 0.000 0.244 252 G HA3 -0.215 3.740 3.960 -0.007 0.000 0.244 252 G C 0.254 175.227 174.900 0.122 0.000 0.982 252 G CA 0.105 45.269 45.100 0.106 0.000 0.641 252 G HN 0.650 nan 8.290 nan 0.000 0.527 253 Q N -0.644 119.244 119.800 0.147 0.000 2.110 253 Q HA 0.244 4.580 4.340 -0.007 0.000 0.232 253 Q C 1.314 177.479 176.000 0.275 0.000 0.810 253 Q CA 0.028 55.940 55.803 0.182 0.000 1.083 253 Q CB 0.613 29.455 28.738 0.174 0.000 1.193 253 Q HN 0.533 nan 8.270 nan 0.000 0.471 254 E N 1.261 121.617 120.200 0.261 0.000 2.209 254 E HA -0.260 4.085 4.350 -0.007 0.000 0.196 254 E C 1.832 178.669 176.600 0.394 0.000 0.993 254 E CA 1.481 58.076 56.400 0.325 0.000 0.819 254 E CB -0.051 29.865 29.700 0.359 0.000 0.745 254 E HN 0.472 nan 8.360 nan 0.000 0.477 255 Q N 0.896 120.868 119.800 0.287 0.000 2.297 255 Q HA -0.213 4.123 4.340 -0.007 0.000 0.208 255 Q C 1.674 177.793 176.000 0.197 0.000 0.981 255 Q CA 1.633 57.565 55.803 0.216 0.000 0.876 255 Q CB -0.409 28.412 28.738 0.137 0.000 0.921 255 Q HN 0.339 nan 8.270 nan 0.000 0.446 256 R N -1.194 119.425 120.500 0.198 0.000 2.317 256 R HA 0.126 4.461 4.340 -0.007 0.000 0.208 256 R C -0.471 175.826 176.300 -0.006 0.000 0.914 256 R CA -0.119 56.013 56.100 0.054 0.000 1.060 256 R CB 0.043 30.309 30.300 -0.057 0.000 1.015 256 R HN 0.168 nan 8.270 nan 0.000 0.498 257 Y N 1.965 122.388 120.300 0.205 0.000 2.320 257 Y HA 0.266 4.812 4.550 -0.006 0.000 0.334 257 Y C 0.376 176.517 175.900 0.402 0.000 1.055 257 Y CA -0.358 57.934 58.100 0.320 0.000 1.143 257 Y CB 1.948 40.574 38.460 0.277 0.000 1.193 257 Y HN 0.012 nan 8.280 nan 0.000 0.477 258 T N -0.131 114.720 114.554 0.494 0.000 2.848 258 T HA 0.437 4.783 4.350 -0.007 0.000 0.285 258 T C -0.777 173.847 174.700 -0.125 0.000 0.995 258 T CA -0.861 61.330 62.100 0.152 0.000 0.970 258 T CB 0.867 69.764 68.868 0.048 0.000 0.976 258 T HN 0.768 nan 8.240 nan 0.000 0.441 259 c N 4.372 122.592 118.600 -0.635 0.000 2.401 259 c HA 0.607 5.172 4.570 -0.007 0.000 0.365 259 c C -0.416 173.242 174.090 -0.720 0.000 1.250 259 c CA -0.286 55.463 56.329 -0.966 0.000 2.131 259 c CB -0.544 41.224 42.510 -1.236 0.000 2.445 259 c HN 1.002 nan 8.230 nan 0.000 0.550 260 H N 3.910 122.805 119.070 -0.291 0.000 2.658 260 H HA 0.479 5.032 4.556 -0.006 0.000 0.337 260 H C -0.984 174.254 175.328 -0.151 0.000 1.009 260 H CA -0.231 55.723 56.048 -0.157 0.000 1.231 260 H CB 1.860 31.565 29.762 -0.094 0.000 1.508 260 H HN 0.525 nan 8.280 nan 0.000 0.517 261 V N 4.334 124.222 119.914 -0.042 0.000 2.409 261 V HA 0.231 4.347 4.120 -0.007 0.000 0.291 261 V C -0.158 175.920 176.094 -0.027 0.000 1.020 261 V CA -0.711 61.549 62.300 -0.066 0.000 0.848 261 V CB 1.849 33.616 31.823 -0.094 0.000 0.990 261 V HN 0.697 nan 8.190 nan 0.000 0.430 262 Q N 3.101 122.882 119.800 -0.032 0.000 2.331 262 Q HA 0.685 5.021 4.340 -0.007 0.000 0.267 262 Q C -1.154 174.848 176.000 0.003 0.000 1.006 262 Q CA -0.591 55.204 55.803 -0.014 0.000 0.818 262 Q CB 2.407 31.129 28.738 -0.026 0.000 1.276 262 Q HN 0.871 nan 8.270 nan 0.000 0.450 263 H N -0.063 118.951 119.070 -0.094 0.000 3.085 263 H HA 0.063 4.615 4.556 -0.006 0.000 0.356 263 H C 0.024 175.326 175.328 -0.043 0.000 1.178 263 H CA -0.369 55.618 56.048 -0.102 0.000 1.214 263 H CB 1.523 31.194 29.762 -0.152 0.000 1.881 263 H HN 0.746 nan 8.280 nan 0.000 0.538 264 E N 2.413 122.337 120.200 -0.460 0.000 2.253 264 E HA -0.150 4.195 4.350 -0.007 0.000 0.202 264 E C 1.130 177.696 176.600 -0.056 0.000 1.014 264 E CA 1.566 57.817 56.400 -0.249 0.000 0.823 264 E CB -0.238 29.273 29.700 -0.315 0.000 0.736 264 E HN 0.750 nan 8.360 nan 0.000 0.478 265 G N -0.029 108.834 108.800 0.106 0.000 3.371 265 G HA2 0.217 4.173 3.960 -0.007 0.000 0.248 265 G HA3 0.217 4.173 3.960 -0.007 0.000 0.248 265 G C -0.002 174.994 174.900 0.160 0.000 1.161 265 G CA -0.376 44.843 45.100 0.199 0.000 0.796 265 G HN 0.016 nan 8.290 nan 0.000 0.539 266 L N 1.292 122.586 121.223 0.119 0.000 2.305 266 L HA 0.332 4.667 4.340 -0.007 0.000 0.284 266 L C -1.021 175.877 176.870 0.047 0.000 1.013 266 L CA -1.959 52.928 54.840 0.079 0.000 0.819 266 L CB 2.464 44.564 42.059 0.070 0.000 1.227 266 L HN -0.073 nan 8.230 nan 0.000 0.417 267 P HA -0.113 nan 4.420 nan 0.000 0.214 267 P C -0.170 177.142 177.300 0.019 0.000 1.163 267 P CA 1.308 64.424 63.100 0.025 0.000 0.883 267 P CB 0.346 32.062 31.700 0.025 0.000 0.788 268 K N 0.081 120.494 120.400 0.021 0.000 2.259 268 K HA 0.438 4.753 4.320 -0.007 0.000 0.249 268 K C -2.441 174.172 176.600 0.023 0.000 0.942 268 K CA -2.419 53.880 56.287 0.019 0.000 0.816 268 K CB 1.430 33.941 32.500 0.018 0.000 1.155 268 K HN -0.000 nan 8.250 nan 0.000 0.428 269 P HA 0.055 nan 4.420 nan 0.000 0.270 269 P C -0.717 176.600 177.300 0.028 0.000 1.223 269 P CA -0.134 62.984 63.100 0.029 0.000 0.785 269 P CB 0.630 32.354 31.700 0.039 0.000 0.923 270 L N 1.171 122.399 121.223 0.008 0.000 2.325 270 L HA 0.398 4.734 4.340 -0.007 0.000 0.279 270 L C 0.596 177.420 176.870 -0.076 0.000 1.054 270 L CA -0.136 54.691 54.840 -0.022 0.000 0.804 270 L CB 1.112 43.152 42.059 -0.032 0.000 1.200 270 L HN 0.317 nan 8.230 nan 0.000 0.436 271 T N 4.194 118.683 114.554 -0.110 0.000 2.864 271 T HA 0.610 4.955 4.350 -0.007 0.000 0.299 271 T C -0.612 173.979 174.700 -0.181 0.000 1.011 271 T CA -0.482 61.457 62.100 -0.269 0.000 0.975 271 T CB 0.872 69.648 68.868 -0.153 0.000 0.962 271 T HN 0.285 nan 8.240 nan 0.000 0.448 272 L N 1.467 122.561 121.223 -0.215 0.000 2.362 272 L HA 0.834 5.169 4.340 -0.007 0.000 0.271 272 L C -0.100 176.740 176.870 -0.049 0.000 1.002 272 L CA -1.113 53.672 54.840 -0.093 0.000 0.818 272 L CB 1.623 43.652 42.059 -0.050 0.000 1.298 272 L HN 0.382 nan 8.230 nan 0.000 0.420 273 R N 1.295 121.827 120.500 0.053 0.000 2.939 273 R HA 0.494 4.829 4.340 -0.007 0.000 0.254 273 R C -1.831 174.619 176.300 0.250 0.000 1.123 273 R CA -0.798 55.402 56.100 0.165 0.000 1.020 273 R CB 1.919 32.289 30.300 0.117 0.000 1.206 273 R HN 0.858 nan 8.270 nan 0.000 0.491 274 W N 3.890 125.271 121.300 0.135 0.000 2.417 274 W HA 0.310 4.962 4.660 -0.013 0.000 0.315 274 W C -1.202 175.352 176.519 0.059 0.000 1.045 274 W CA -0.239 57.168 57.345 0.103 0.000 1.221 274 W CB 1.212 30.759 29.460 0.146 0.000 1.309 274 W HN 0.780 nan 8.180 nan 0.000 0.453 275 E N 0.000 119.880 120.200 -0.534 0.000 2.725 275 E HA 0.000 4.346 4.350 -0.007 0.000 0.291 275 E CA 0.000 56.167 56.400 -0.389 0.000 0.976 275 E CB 0.000 29.606 29.700 -0.156 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440