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 1qse_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 TLRW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 1 G C 0.000 174.917 174.900 0.028 0.000 0.946 1 G CA 0.000 45.204 45.100 0.173 0.000 0.502 2 S N 0.646 116.135 115.700 -0.352 0.000 2.594 2 S HA 0.612 5.081 4.470 -0.001 0.000 0.322 2 S C -0.474 173.827 174.600 -0.498 0.000 1.085 2 S CA -0.683 57.370 58.200 -0.245 0.000 1.116 2 S CB -0.020 63.086 63.200 -0.156 0.000 0.979 2 S HN 0.516 nan 8.310 nan 0.000 0.465 3 H N 1.194 120.220 119.070 -0.074 0.000 2.710 3 H HA 0.745 5.301 4.556 -0.001 0.000 0.361 3 H C -0.007 175.284 175.328 -0.061 0.000 1.175 3 H CA -0.642 55.342 56.048 -0.107 0.000 1.206 3 H CB 2.024 31.629 29.762 -0.260 0.000 1.750 3 H HN 0.634 nan 8.280 nan 0.000 0.553 4 S N 0.786 116.560 115.700 0.123 0.000 2.625 4 S HA 0.571 5.040 4.470 -0.001 0.000 0.271 4 S C -0.913 173.802 174.600 0.192 0.000 1.161 4 S CA -1.011 57.276 58.200 0.145 0.000 0.820 4 S CB 2.664 65.956 63.200 0.155 0.000 1.137 4 S HN 0.608 nan 8.310 nan 0.000 0.470 5 M N 1.531 121.281 119.600 0.248 0.000 2.393 5 M HA 0.646 5.126 4.480 -0.001 0.000 0.299 5 M C -1.608 174.875 176.300 0.305 0.000 1.103 5 M CA -0.368 55.121 55.300 0.316 0.000 0.910 5 M CB 1.664 34.501 32.600 0.394 0.000 1.659 5 M HN 0.799 nan 8.290 nan 0.000 0.445 6 R N 3.264 123.908 120.500 0.240 0.000 2.673 6 R HA 0.473 4.812 4.340 -0.001 0.000 0.281 6 R C -2.146 174.094 176.300 -0.100 0.000 0.991 6 R CA -0.622 55.524 56.100 0.077 0.000 0.896 6 R CB 2.203 32.548 30.300 0.075 0.000 1.201 6 R HN 0.723 nan 8.270 nan 0.000 0.457 7 Y N 1.189 121.287 120.300 -0.336 0.000 2.376 7 Y HA 0.477 5.027 4.550 -0.001 0.000 0.340 7 Y C -0.551 174.786 175.900 -0.938 0.000 0.965 7 Y CA -0.565 57.208 58.100 -0.546 0.000 1.078 7 Y CB 1.666 39.739 38.460 -0.644 0.000 1.193 7 Y HN 0.382 nan 8.280 nan 0.000 0.452 8 F N 4.254 123.892 119.950 -0.519 0.000 2.460 8 F HA 0.522 5.048 4.527 -0.000 0.000 0.341 8 F C -1.210 174.221 175.800 -0.614 0.000 1.130 8 F CA -1.036 56.730 58.000 -0.389 0.000 0.962 8 F CB 0.804 39.708 39.000 -0.159 0.000 1.171 8 F HN 0.201 nan 8.300 nan 0.000 0.436 9 F N 1.011 120.970 119.950 0.015 0.000 2.467 9 F HA 0.616 5.143 4.527 -0.001 0.000 0.336 9 F C 0.184 175.870 175.800 -0.190 0.000 1.123 9 F CA -1.118 56.803 58.000 -0.131 0.000 0.964 9 F CB 1.944 40.966 39.000 0.035 0.000 1.136 9 F HN 0.350 nan 8.300 nan 0.000 0.447 10 T N -0.941 113.535 114.554 -0.130 0.000 2.824 10 T HA 0.648 4.997 4.350 -0.001 0.000 0.282 10 T C -0.646 174.009 174.700 -0.075 0.000 0.993 10 T CA -0.840 61.202 62.100 -0.097 0.000 0.967 10 T CB 1.680 70.504 68.868 -0.074 0.000 0.960 10 T HN 0.572 nan 8.240 nan 0.000 0.441 11 S N 2.259 117.953 115.700 -0.010 0.000 2.605 11 S HA 0.645 5.115 4.470 -0.001 0.000 0.308 11 S C -0.525 174.135 174.600 0.100 0.000 1.113 11 S CA -0.661 57.617 58.200 0.129 0.000 1.049 11 S CB 0.533 63.825 63.200 0.153 0.000 1.001 11 S HN 1.284 nan 8.310 nan 0.000 0.480 12 V N 3.119 123.097 119.914 0.106 0.000 2.487 12 V HA 0.828 4.948 4.120 -0.001 0.000 0.298 12 V C 0.148 176.303 176.094 0.101 0.000 1.028 12 V CA -0.794 61.554 62.300 0.080 0.000 0.860 12 V CB 0.987 32.831 31.823 0.036 0.000 0.991 12 V HN 0.922 nan 8.190 nan 0.000 0.427 13 S N 4.683 120.454 115.700 0.118 0.000 2.580 13 S HA 0.578 5.048 4.470 -0.001 0.000 0.274 13 S C 0.064 174.717 174.600 0.089 0.000 1.329 13 S CA -0.797 57.473 58.200 0.118 0.000 1.036 13 S CB 0.796 64.090 63.200 0.156 0.000 0.919 13 S HN 0.862 nan 8.310 nan 0.000 0.515 14 R N 1.624 122.169 120.500 0.074 0.000 2.651 14 R HA 0.296 4.636 4.340 -0.001 0.000 0.282 14 R C -2.810 173.520 176.300 0.050 0.000 1.565 14 R CA -1.750 54.382 56.100 0.054 0.000 1.661 14 R CB 0.628 30.954 30.300 0.044 0.000 1.189 14 R HN 0.572 nan 8.270 nan 0.000 0.621 15 P HA -0.128 nan 4.420 nan 0.000 0.256 15 P C 0.837 178.158 177.300 0.034 0.000 1.173 15 P CA 1.405 64.536 63.100 0.051 0.000 0.768 15 P CB 0.608 32.346 31.700 0.063 0.000 0.758 16 G N 4.171 112.988 108.800 0.029 0.000 2.199 16 G HA2 -0.306 3.653 3.960 -0.001 0.000 0.254 16 G HA3 -0.306 3.653 3.960 -0.001 0.000 0.254 16 G C 0.841 175.752 174.900 0.019 0.000 0.982 16 G CA -0.005 45.108 45.100 0.022 0.000 0.632 16 G HN 0.565 nan 8.290 nan 0.000 0.529 17 R N 0.080 120.594 120.500 0.022 0.000 2.577 17 R HA 0.510 4.850 4.340 -0.001 0.000 0.344 17 R C 1.203 177.516 176.300 0.023 0.000 1.037 17 R CA 0.653 56.765 56.100 0.019 0.000 1.102 17 R CB 0.794 31.105 30.300 0.018 0.000 1.313 17 R HN 1.436 nan 8.270 nan 0.000 0.561 18 G N 0.879 109.694 108.800 0.025 0.000 2.447 18 G HA2 -0.187 3.773 3.960 -0.001 0.000 0.220 18 G HA3 -0.187 3.773 3.960 -0.001 0.000 0.220 18 G C -1.206 173.715 174.900 0.036 0.000 1.261 18 G CA -1.042 44.074 45.100 0.028 0.000 1.000 18 G HN 0.069 nan 8.290 nan 0.000 0.515 19 E N 1.956 122.180 120.200 0.040 0.000 2.413 19 E HA 0.303 4.653 4.350 -0.001 0.000 0.263 19 E C -1.641 175.000 176.600 0.069 0.000 1.015 19 E CA -0.832 55.599 56.400 0.051 0.000 0.916 19 E CB 0.382 30.114 29.700 0.053 0.000 0.947 19 E HN 0.479 nan 8.360 nan 0.000 0.440 20 P HA 0.005 nan 4.420 nan 0.000 0.269 20 P C -0.010 177.372 177.300 0.137 0.000 1.217 20 P CA -0.072 63.092 63.100 0.106 0.000 0.783 20 P CB 0.746 32.520 31.700 0.123 0.000 0.898 21 R N 1.454 122.032 120.500 0.130 0.000 2.490 21 R HA 0.368 4.708 4.340 -0.001 0.000 0.280 21 R C -1.124 175.328 176.300 0.254 0.000 1.077 21 R CA -0.330 55.858 56.100 0.146 0.000 1.065 21 R CB 0.081 30.427 30.300 0.077 0.000 1.003 21 R HN 0.449 nan 8.270 nan 0.000 0.470 22 F N 6.321 126.336 119.950 0.108 0.000 2.579 22 F HA 0.451 4.977 4.527 -0.001 0.000 0.325 22 F C -1.338 174.579 175.800 0.195 0.000 1.162 22 F CA -0.966 57.131 58.000 0.162 0.000 0.946 22 F CB 1.044 40.190 39.000 0.243 0.000 1.211 22 F HN 0.237 nan 8.300 nan 0.000 0.447 23 I N 5.292 125.583 120.570 -0.464 0.000 2.474 23 I HA 0.725 4.894 4.170 -0.001 0.000 0.294 23 I C -0.511 175.265 176.117 -0.568 0.000 1.005 23 I CA -0.867 60.213 61.300 -0.367 0.000 1.113 23 I CB 1.282 39.157 38.000 -0.209 0.000 1.289 23 I HN 0.725 nan 8.210 nan 0.000 0.436 24 A N 5.999 128.611 122.820 -0.346 0.000 2.374 24 A HA 0.843 5.162 4.320 -0.001 0.000 0.305 24 A C -1.063 176.361 177.584 -0.266 0.000 1.053 24 A CA -0.502 51.318 52.037 -0.362 0.000 0.726 24 A CB 1.836 20.754 19.000 -0.137 0.000 1.229 24 A HN 0.432 nan 8.150 nan 0.000 0.431 25 V N 0.843 120.555 119.914 -0.336 0.000 2.925 25 V HA 0.851 4.970 4.120 -0.001 0.000 0.311 25 V C 0.429 176.302 176.094 -0.369 0.000 1.104 25 V CA -0.126 61.984 62.300 -0.316 0.000 0.954 25 V CB 2.465 34.123 31.823 -0.274 0.000 1.022 25 V HN 1.353 nan 8.190 nan 0.000 0.427 26 G N 1.671 110.078 108.800 -0.655 0.000 2.566 26 G HA2 0.728 4.687 3.960 -0.001 0.000 0.311 26 G HA3 0.728 4.687 3.960 -0.001 0.000 0.311 26 G C -1.927 172.579 174.900 -0.658 0.000 1.322 26 G CA -0.292 44.227 45.100 -0.968 0.000 0.969 26 G HN 0.427 nan 8.290 nan 0.000 0.490 27 Y N 0.063 120.398 120.300 0.058 0.000 2.662 27 Y HA 0.720 5.269 4.550 -0.001 0.000 0.335 27 Y C -0.147 176.041 175.900 0.480 0.000 1.066 27 Y CA -1.052 57.287 58.100 0.399 0.000 1.116 27 Y CB 2.827 41.442 38.460 0.259 0.000 1.308 27 Y HN 0.375 nan 8.280 nan 0.000 0.502 28 V N 1.978 122.230 119.914 0.564 0.000 2.559 28 V HA 0.268 4.388 4.120 -0.001 0.000 0.289 28 V C -0.750 175.538 176.094 0.324 0.000 1.036 28 V CA -0.871 61.617 62.300 0.312 0.000 0.887 28 V CB 0.850 32.742 31.823 0.115 0.000 1.022 28 V HN 0.958 nan 8.190 nan 0.000 0.442 29 D N 2.954 123.505 120.400 0.253 0.000 3.935 29 D HA -0.189 4.451 4.640 -0.001 0.000 0.149 29 D C 0.347 176.775 176.300 0.213 0.000 0.932 29 D CA 1.648 55.768 54.000 0.201 0.000 1.083 29 D CB -0.295 40.667 40.800 0.270 0.000 0.549 29 D HN 0.672 nan 8.370 nan 0.000 0.577 30 D N 0.631 121.218 120.400 0.311 0.000 2.643 30 D HA 0.242 4.881 4.640 -0.001 0.000 0.244 30 D C -0.515 176.155 176.300 0.617 0.000 1.257 30 D CA 0.342 54.557 54.000 0.358 0.000 0.831 30 D CB 0.294 41.257 40.800 0.271 0.000 1.043 30 D HN 0.038 nan 8.370 nan 0.000 0.488 31 T N 0.638 115.572 114.554 0.632 0.000 2.847 31 T HA 0.190 4.539 4.350 -0.001 0.000 0.291 31 T C -0.086 174.945 174.700 0.551 0.000 0.998 31 T CA -0.622 61.809 62.100 0.552 0.000 0.967 31 T CB 2.492 71.643 68.868 0.472 0.000 0.954 31 T HN -0.021 nan 8.240 nan 0.000 0.441 32 Q N 2.619 122.553 119.800 0.223 0.000 2.314 32 Q HA 0.309 4.648 4.340 -0.001 0.000 0.258 32 Q C -0.276 175.691 176.000 -0.055 0.000 0.954 32 Q CA -0.210 55.384 55.803 -0.349 0.000 0.890 32 Q CB 0.340 28.696 28.738 -0.638 0.000 1.210 32 Q HN 0.811 nan 8.270 nan 0.000 0.410 33 F N 2.167 121.928 119.950 -0.314 0.000 2.831 33 F HA 0.339 4.865 4.527 -0.001 0.000 0.334 33 F C -0.676 174.952 175.800 -0.288 0.000 1.071 33 F CA -0.465 57.295 58.000 -0.401 0.000 1.172 33 F CB 0.277 38.901 39.000 -0.626 0.000 1.054 33 F HN 0.185 nan 8.300 nan 0.000 0.572 34 V N 0.188 119.674 119.914 -0.713 0.000 3.216 34 V HA 0.910 5.030 4.120 -0.001 0.000 0.302 34 V C -1.112 174.780 176.094 -0.336 0.000 1.286 34 V CA -1.193 60.861 62.300 -0.409 0.000 1.048 34 V CB 1.910 33.494 31.823 -0.398 0.000 1.081 34 V HN 0.528 nan 8.190 nan 0.000 0.442 35 R N 0.973 121.387 120.500 -0.144 0.000 2.716 35 R HA 0.879 5.219 4.340 -0.001 0.000 0.271 35 R C -1.888 174.443 176.300 0.051 0.000 1.028 35 R CA -0.658 55.374 56.100 -0.112 0.000 0.883 35 R CB 1.484 31.688 30.300 -0.160 0.000 1.250 35 R HN 1.166 nan 8.270 nan 0.000 0.465 36 F N 1.069 120.957 119.950 -0.103 0.000 2.651 36 F HA 0.464 4.991 4.527 -0.001 0.000 0.329 36 F C -1.907 173.860 175.800 -0.055 0.000 1.186 36 F CA -0.548 57.436 58.000 -0.026 0.000 1.046 36 F CB 2.225 41.264 39.000 0.064 0.000 1.296 36 F HN 0.707 nan 8.300 nan 0.000 0.497 37 D N 3.127 123.158 120.400 -0.614 0.000 2.593 37 D HA 0.198 4.838 4.640 -0.001 0.000 0.251 37 D C 0.643 176.636 176.300 -0.512 0.000 1.140 37 D CA 0.040 53.819 54.000 -0.368 0.000 0.855 37 D CB 2.267 42.922 40.800 -0.241 0.000 1.267 37 D HN 0.557 nan 8.370 nan 0.000 0.532 38 S N 2.570 118.163 115.700 -0.178 0.000 2.465 38 S HA -0.167 4.303 4.470 -0.001 0.000 0.241 38 S C 0.897 175.448 174.600 -0.082 0.000 1.000 38 S CA 0.905 59.080 58.200 -0.041 0.000 0.964 38 S CB 0.127 63.462 63.200 0.226 0.000 0.763 38 S HN 0.413 nan 8.310 nan 0.000 0.512 39 D N 2.208 122.546 120.400 -0.102 0.000 2.216 39 D HA 0.347 4.987 4.640 -0.001 0.000 0.208 39 D C 1.299 177.533 176.300 -0.110 0.000 0.960 39 D CA 0.853 54.806 54.000 -0.080 0.000 0.861 39 D CB -0.697 40.066 40.800 -0.062 0.000 0.985 39 D HN 0.577 nan 8.370 nan 0.000 0.493 40 A N 0.804 123.524 122.820 -0.166 0.000 2.482 40 A HA 0.331 4.651 4.320 -0.001 0.000 0.249 40 A C 1.615 179.118 177.584 -0.136 0.000 1.114 40 A CA 0.624 52.564 52.037 -0.161 0.000 0.797 40 A CB 0.062 18.936 19.000 -0.210 0.000 1.067 40 A HN 0.167 nan 8.150 nan 0.000 0.514 41 A N 0.380 123.134 122.820 -0.110 0.000 1.821 41 A HA -0.020 4.300 4.320 -0.001 0.000 0.215 41 A C 2.572 180.112 177.584 -0.072 0.000 1.214 41 A CA 2.685 54.674 52.037 -0.080 0.000 0.608 41 A CB -1.635 17.324 19.000 -0.068 0.000 0.862 41 A HN 1.930 nan 8.150 nan 0.000 0.448 42 S N -1.628 114.026 115.700 -0.077 0.000 2.381 42 S HA -0.331 4.139 4.470 -0.001 0.000 0.230 42 S C 1.191 175.785 174.600 -0.009 0.000 1.052 42 S CA 2.203 60.375 58.200 -0.047 0.000 1.068 42 S CB -0.436 62.730 63.200 -0.057 0.000 0.918 42 S HN 0.950 nan 8.310 nan 0.000 0.448 43 Q N 0.043 119.812 119.800 -0.052 0.000 2.506 43 Q HA -0.124 4.215 4.340 -0.001 0.000 0.268 43 Q C -0.244 175.935 176.000 0.298 0.000 1.002 43 Q CA 1.002 56.832 55.803 0.045 0.000 1.052 43 Q CB -1.611 27.181 28.738 0.090 0.000 1.383 43 Q HN 0.846 nan 8.270 nan 0.000 0.537 44 R N -0.837 119.795 120.500 0.220 0.000 2.912 44 R HA 0.626 4.965 4.340 -0.001 0.000 0.262 44 R C -0.454 176.073 176.300 0.379 0.000 1.057 44 R CA -1.326 54.958 56.100 0.308 0.000 0.981 44 R CB 0.748 31.137 30.300 0.150 0.000 1.201 44 R HN 0.196 nan 8.270 nan 0.000 0.484 45 M N 1.898 121.719 119.600 0.368 0.000 2.188 45 M HA 0.134 4.614 4.480 -0.001 0.000 0.354 45 M C -0.916 175.541 176.300 0.262 0.000 1.342 45 M CA 0.725 56.240 55.300 0.359 0.000 1.117 45 M CB 0.394 33.188 32.600 0.323 0.000 1.670 45 M HN 0.372 nan 8.290 nan 0.000 0.466 46 E N 6.776 127.051 120.200 0.125 0.000 2.212 46 E HA 0.531 4.881 4.350 -0.001 0.000 0.268 46 E C -2.510 174.061 176.600 -0.050 0.000 0.902 46 E CA -2.064 54.285 56.400 -0.084 0.000 0.779 46 E CB 1.191 30.816 29.700 -0.124 0.000 1.172 46 E HN 0.489 nan 8.360 nan 0.000 0.409 47 P HA 0.135 nan 4.420 nan 0.000 0.272 47 P C -0.258 176.966 177.300 -0.128 0.000 1.223 47 P CA -0.222 62.850 63.100 -0.047 0.000 0.784 47 P CB 1.145 32.769 31.700 -0.127 0.000 0.923 48 R N 0.260 120.667 120.500 -0.155 0.000 2.519 48 R HA 0.498 4.838 4.340 -0.001 0.000 0.375 48 R C -0.521 175.665 176.300 -0.190 0.000 0.926 48 R CA -0.042 55.952 56.100 -0.176 0.000 1.166 48 R CB 0.394 30.572 30.300 -0.202 0.000 1.626 48 R HN 0.611 nan 8.270 nan 0.000 0.529 49 A N -0.002 122.645 122.820 -0.289 0.000 2.515 49 A HA 0.597 4.916 4.320 -0.001 0.000 0.298 49 A C -2.259 175.064 177.584 -0.435 0.000 1.059 49 A CA -1.348 50.451 52.037 -0.397 0.000 0.698 49 A CB 1.489 20.060 19.000 -0.715 0.000 1.289 49 A HN -0.029 nan 8.150 nan 0.000 0.404 50 P HA -0.126 nan 4.420 nan 0.000 0.217 50 P C 1.189 178.455 177.300 -0.056 0.000 1.150 50 P CA 1.372 64.415 63.100 -0.095 0.000 0.832 50 P CB -0.186 31.530 31.700 0.028 0.000 0.787 51 W N -0.117 121.210 121.300 0.044 0.000 2.848 51 W HA 0.119 4.778 4.660 -0.001 0.000 0.241 51 W C 1.352 177.904 176.519 0.055 0.000 1.289 51 W CA -0.153 57.216 57.345 0.040 0.000 1.396 51 W CB -1.399 28.070 29.460 0.014 0.000 1.138 51 W HN -0.018 nan 8.180 nan 0.000 0.677 52 I N 0.722 121.165 120.570 -0.212 0.000 4.070 52 I HA -0.017 4.153 4.170 -0.001 0.000 0.328 52 I C 1.731 177.971 176.117 0.205 0.000 1.298 52 I CA 0.203 61.455 61.300 -0.079 0.000 1.173 52 I CB 0.241 38.072 38.000 -0.283 0.000 1.051 52 I HN -0.194 nan 8.210 nan 0.000 0.409 53 E N 0.547 120.852 120.200 0.176 0.000 2.204 53 E HA -0.237 4.112 4.350 -0.001 0.000 0.194 53 E C 1.625 178.400 176.600 0.291 0.000 0.989 53 E CA 0.898 57.453 56.400 0.259 0.000 0.824 53 E CB -0.019 29.725 29.700 0.074 0.000 0.756 53 E HN 0.616 nan 8.360 nan 0.000 0.477 54 Q N 0.785 120.705 119.800 0.200 0.000 2.364 54 Q HA -0.057 4.283 4.340 -0.001 0.000 0.207 54 Q C 0.246 176.347 176.000 0.168 0.000 0.970 54 Q CA 0.476 56.378 55.803 0.166 0.000 0.888 54 Q CB 0.140 28.956 28.738 0.131 0.000 0.951 54 Q HN 0.226 nan 8.270 nan 0.000 0.469 55 E N 0.673 120.957 120.200 0.140 0.000 2.398 55 E HA 0.126 4.476 4.350 -0.001 0.000 0.263 55 E C 0.242 176.979 176.600 0.229 0.000 1.046 55 E CA 0.200 56.601 56.400 0.002 0.000 0.908 55 E CB 0.802 30.170 29.700 -0.554 0.000 0.963 55 E HN 0.213 nan 8.360 nan 0.000 0.431 56 G N 2.091 111.005 108.800 0.191 0.000 2.531 56 G HA2 0.227 4.187 3.960 -0.001 0.000 0.281 56 G HA3 0.227 4.187 3.960 -0.001 0.000 0.281 56 G C -1.700 173.419 174.900 0.364 0.000 1.382 56 G CA -0.923 44.349 45.100 0.285 0.000 1.045 56 G HN 0.254 nan 8.290 nan 0.000 0.533 57 P HA -0.179 nan 4.420 nan 0.000 0.214 57 P C 1.713 179.161 177.300 0.246 0.000 1.169 57 P CA 1.849 65.130 63.100 0.302 0.000 0.908 57 P CB 0.089 31.904 31.700 0.191 0.000 0.791 58 E N -0.978 119.331 120.200 0.181 0.000 2.108 58 E HA -0.274 4.075 4.350 -0.001 0.000 0.203 58 E C 2.153 178.819 176.600 0.109 0.000 1.022 58 E CA 1.716 58.198 56.400 0.137 0.000 0.823 58 E CB -1.717 28.066 29.700 0.139 0.000 0.744 58 E HN 0.407 nan 8.360 nan 0.000 0.456 59 Y N 0.354 120.622 120.300 -0.053 0.000 2.070 59 Y HA -0.217 4.333 4.550 -0.001 0.000 0.279 59 Y C 2.335 178.073 175.900 -0.269 0.000 1.134 59 Y CA 1.937 59.895 58.100 -0.238 0.000 1.113 59 Y CB -0.739 37.452 38.460 -0.449 0.000 0.981 59 Y HN 0.006 nan 8.280 nan 0.000 0.487 60 W N 0.701 122.121 121.300 0.200 0.000 2.342 60 W HA -0.166 4.494 4.660 -0.001 0.000 0.297 60 W C 2.047 178.568 176.519 0.003 0.000 1.213 60 W CA 1.094 58.486 57.345 0.078 0.000 1.251 60 W CB -0.618 28.925 29.460 0.139 0.000 1.136 60 W HN 0.112 nan 8.180 nan 0.000 0.526 61 D N -0.244 120.278 120.400 0.203 0.000 2.092 61 D HA -0.142 4.498 4.640 -0.001 0.000 0.193 61 D C 2.461 178.777 176.300 0.027 0.000 0.994 61 D CA 2.055 56.125 54.000 0.117 0.000 0.828 61 D CB -1.084 39.777 40.800 0.103 0.000 0.963 61 D HN 0.142 nan 8.370 nan 0.000 0.450 62 G N 0.693 109.468 108.800 -0.042 0.000 2.453 62 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.215 62 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.215 62 G C 1.504 176.304 174.900 -0.168 0.000 1.201 62 G CA 0.549 45.585 45.100 -0.107 0.000 0.784 62 G HN 0.107 nan 8.290 nan 0.000 0.545 63 E N 0.234 120.253 120.200 -0.301 0.000 2.130 63 E HA -0.122 4.227 4.350 -0.001 0.000 0.196 63 E C 2.666 179.191 176.600 -0.126 0.000 0.998 63 E CA 1.361 57.572 56.400 -0.315 0.000 0.806 63 E CB -0.726 28.660 29.700 -0.524 0.000 0.738 63 E HN 0.339 nan 8.360 nan 0.000 0.459 64 T N 0.387 114.926 114.554 -0.025 0.000 2.770 64 T HA -0.117 4.232 4.350 -0.001 0.000 0.263 64 T C 1.938 176.611 174.700 -0.045 0.000 1.039 64 T CA 1.289 63.405 62.100 0.027 0.000 1.142 64 T CB -0.007 68.934 68.868 0.121 0.000 0.868 64 T HN 0.156 nan 8.240 nan 0.000 0.435 65 R N 0.937 121.414 120.500 -0.038 0.000 2.073 65 R HA -0.074 4.265 4.340 -0.001 0.000 0.234 65 R C 2.304 178.566 176.300 -0.064 0.000 1.134 65 R CA 1.510 57.583 56.100 -0.044 0.000 0.952 65 R CB -0.069 30.212 30.300 -0.031 0.000 0.850 65 R HN 0.284 nan 8.270 nan 0.000 0.433 66 K N -0.049 120.308 120.400 -0.072 0.000 2.009 66 K HA -0.128 4.192 4.320 -0.001 0.000 0.210 66 K C 2.029 178.634 176.600 0.008 0.000 1.049 66 K CA 1.553 57.824 56.287 -0.026 0.000 0.929 66 K CB -0.403 32.055 32.500 -0.070 0.000 0.714 66 K HN 0.069 nan 8.250 nan 0.000 0.440 67 V N 1.985 121.813 119.914 -0.145 0.000 2.469 67 V HA -0.275 3.845 4.120 -0.001 0.000 0.251 67 V C 1.892 177.855 176.094 -0.217 0.000 1.064 67 V CA 1.786 63.975 62.300 -0.185 0.000 1.066 67 V CB -0.246 31.413 31.823 -0.272 0.000 0.667 67 V HN 0.292 nan 8.190 nan 0.000 0.461 68 K N -0.536 119.713 120.400 -0.252 0.000 2.155 68 K HA -0.019 4.301 4.320 -0.001 0.000 0.203 68 K C 2.179 178.679 176.600 -0.166 0.000 1.052 68 K CA 1.185 57.327 56.287 -0.241 0.000 0.948 68 K CB -0.265 32.150 32.500 -0.142 0.000 0.728 68 K HN 0.554 nan 8.250 nan 0.000 0.448 69 A N 0.760 123.529 122.820 -0.085 0.000 1.897 69 A HA -0.154 4.166 4.320 -0.001 0.000 0.215 69 A C 1.623 179.123 177.584 -0.140 0.000 1.181 69 A CA 1.315 53.294 52.037 -0.096 0.000 0.620 69 A CB -0.617 18.340 19.000 -0.072 0.000 0.821 69 A HN 0.234 nan 8.150 nan 0.000 0.443 70 H N 0.835 119.774 119.070 -0.218 0.000 2.319 70 H HA -0.130 4.426 4.556 -0.001 0.000 0.299 70 H C 2.734 177.849 175.328 -0.355 0.000 1.092 70 H CA 2.203 58.115 56.048 -0.225 0.000 1.302 70 H CB -0.291 29.437 29.762 -0.057 0.000 1.373 70 H HN 0.649 nan 8.280 nan 0.000 0.497 71 S N 0.033 115.385 115.700 -0.580 0.000 2.383 71 S HA -0.275 4.194 4.470 -0.001 0.000 0.229 71 S C 2.172 176.516 174.600 -0.426 0.000 1.030 71 S CA 1.498 59.037 58.200 -1.102 0.000 1.002 71 S CB -0.220 62.304 63.200 -1.127 0.000 0.829 71 S HN 0.391 nan 8.310 nan 0.000 0.467 72 Q N 2.102 121.732 119.800 -0.284 0.000 2.020 72 Q HA -0.118 4.222 4.340 -0.001 0.000 0.202 72 Q C 2.347 178.251 176.000 -0.160 0.000 0.982 72 Q CA 2.812 58.509 55.803 -0.176 0.000 0.838 72 Q CB -1.209 27.441 28.738 -0.146 0.000 0.899 72 Q HN 0.835 nan 8.270 nan 0.000 0.423 73 T N -2.544 111.881 114.554 -0.214 0.000 2.759 73 T HA -0.217 4.133 4.350 -0.001 0.000 0.269 73 T C 1.454 176.038 174.700 -0.193 0.000 1.042 73 T CA 1.836 63.801 62.100 -0.226 0.000 1.140 73 T CB -0.637 68.040 68.868 -0.318 0.000 0.864 73 T HN 0.503 nan 8.240 nan 0.000 0.455 74 H N 0.439 119.468 119.070 -0.067 0.000 2.343 74 H HA 0.242 4.798 4.556 -0.001 0.000 0.303 74 H C 2.715 178.043 175.328 -0.001 0.000 1.068 74 H CA 1.137 57.199 56.048 0.023 0.000 1.359 74 H CB -0.060 29.757 29.762 0.091 0.000 1.402 74 H HN 0.188 nan 8.280 nan 0.000 0.515 75 R N 0.825 121.361 120.500 0.060 0.000 2.133 75 R HA -0.170 4.170 4.340 -0.001 0.000 0.247 75 R C 1.720 178.026 176.300 0.010 0.000 1.151 75 R CA 1.769 57.888 56.100 0.031 0.000 0.971 75 R CB -0.259 30.030 30.300 -0.019 0.000 0.866 75 R HN 0.203 nan 8.270 nan 0.000 0.447 76 V N 0.808 120.706 119.914 -0.026 0.000 2.446 76 V HA -0.155 3.965 4.120 -0.001 0.000 0.244 76 V C 1.716 177.755 176.094 -0.091 0.000 1.039 76 V CA 1.711 63.973 62.300 -0.064 0.000 1.045 76 V CB -0.453 31.319 31.823 -0.086 0.000 0.681 76 V HN 0.286 nan 8.190 nan 0.000 0.459 77 D N 0.622 120.981 120.400 -0.069 0.000 2.149 77 D HA -0.195 4.445 4.640 -0.001 0.000 0.194 77 D C 2.139 178.344 176.300 -0.157 0.000 1.001 77 D CA 1.389 55.316 54.000 -0.122 0.000 0.849 77 D CB -0.318 40.498 40.800 0.025 0.000 0.939 77 D HN 0.329 nan 8.370 nan 0.000 0.449 78 L N 0.434 121.641 121.223 -0.027 0.000 2.042 78 L HA -0.150 4.190 4.340 -0.001 0.000 0.210 78 L C 2.605 179.413 176.870 -0.103 0.000 1.076 78 L CA 1.592 56.431 54.840 -0.001 0.000 0.749 78 L CB -0.736 41.382 42.059 0.098 0.000 0.893 78 L HN 0.111 nan 8.230 nan 0.000 0.432 79 G N -1.142 107.595 108.800 -0.105 0.000 2.404 79 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.215 79 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.215 79 G C 1.558 176.324 174.900 -0.223 0.000 1.174 79 G CA 1.172 46.195 45.100 -0.128 0.000 0.780 79 G HN 0.277 nan 8.290 nan 0.000 0.537 80 T N 1.598 115.969 114.554 -0.305 0.000 2.652 80 T HA -0.081 4.268 4.350 -0.001 0.000 0.267 80 T C 2.448 176.694 174.700 -0.757 0.000 1.039 80 T CA 1.175 62.964 62.100 -0.518 0.000 1.153 80 T CB -0.297 68.234 68.868 -0.562 0.000 0.863 80 T HN 0.142 nan 8.240 nan 0.000 0.428 81 L N 0.701 121.527 121.223 -0.662 0.000 2.017 81 L HA -0.090 4.250 4.340 -0.001 0.000 0.208 81 L C 2.864 179.590 176.870 -0.240 0.000 1.073 81 L CA 1.423 55.909 54.840 -0.590 0.000 0.745 81 L CB -0.638 40.851 42.059 -0.951 0.000 0.894 81 L HN 0.186 nan 8.230 nan 0.000 0.432 82 R N 0.570 120.942 120.500 -0.214 0.000 2.226 82 R HA -0.181 4.159 4.340 -0.001 0.000 0.246 82 R C 1.981 178.264 176.300 -0.028 0.000 1.161 82 R CA 1.536 57.581 56.100 -0.091 0.000 0.997 82 R CB -0.338 29.882 30.300 -0.133 0.000 0.870 82 R HN 0.446 nan 8.270 nan 0.000 0.465 83 G N -0.399 108.331 108.800 -0.117 0.000 2.417 83 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.212 83 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.212 83 G C 0.872 175.789 174.900 0.029 0.000 1.187 83 G CA 0.170 45.227 45.100 -0.072 0.000 0.804 83 G HN 0.239 nan 8.290 nan 0.000 0.534 84 Y N 0.556 120.762 120.300 -0.156 0.000 2.132 84 Y HA -0.160 4.390 4.550 -0.001 0.000 0.280 84 Y C 2.049 177.743 175.900 -0.344 0.000 1.193 84 Y CA 0.511 58.419 58.100 -0.319 0.000 1.157 84 Y CB -0.894 37.261 38.460 -0.507 0.000 0.966 84 Y HN 0.365 nan 8.280 nan 0.000 0.511 85 Y N -0.491 119.907 120.300 0.163 0.000 2.571 85 Y HA 0.188 4.737 4.550 -0.001 0.000 0.275 85 Y C 0.750 176.701 175.900 0.085 0.000 1.179 85 Y CA -0.581 57.596 58.100 0.128 0.000 1.242 85 Y CB -0.723 37.843 38.460 0.176 0.000 1.126 85 Y HN 0.108 nan 8.280 nan 0.000 0.524 86 N N 2.515 121.314 118.700 0.165 0.000 2.684 86 N HA -0.250 4.490 4.740 -0.001 0.000 0.284 86 N C -0.799 174.782 175.510 0.118 0.000 1.067 86 N CA 0.184 53.297 53.050 0.105 0.000 0.791 86 N CB -0.245 38.291 38.487 0.081 0.000 0.934 86 N HN 0.579 nan 8.380 nan 0.000 0.566 87 Q N 0.416 120.279 119.800 0.104 0.000 2.248 87 Q HA 0.394 4.733 4.340 -0.001 0.000 0.263 87 Q C 0.084 176.122 176.000 0.062 0.000 1.007 87 Q CA -0.829 55.033 55.803 0.098 0.000 0.877 87 Q CB 1.481 30.270 28.738 0.084 0.000 1.315 87 Q HN 0.509 nan 8.270 nan 0.000 0.454 88 S N 0.058 115.809 115.700 0.086 0.000 2.585 88 S HA 0.075 4.544 4.470 -0.001 0.000 0.273 88 S C 0.375 175.020 174.600 0.074 0.000 1.339 88 S CA -0.542 57.700 58.200 0.070 0.000 1.028 88 S CB 0.742 63.985 63.200 0.072 0.000 0.906 88 S HN 0.650 nan 8.310 nan 0.000 0.528 89 E N 0.979 121.210 120.200 0.051 0.000 2.516 89 E HA 0.016 4.365 4.350 -0.001 0.000 0.199 89 E C 1.761 178.402 176.600 0.069 0.000 1.069 89 E CA 0.515 56.945 56.400 0.050 0.000 0.876 89 E CB -0.258 29.460 29.700 0.030 0.000 0.843 89 E HN 0.805 nan 8.360 nan 0.000 0.530 90 A N 1.391 124.257 122.820 0.076 0.000 2.016 90 A HA 0.109 4.429 4.320 -0.001 0.000 0.217 90 A C 1.416 179.048 177.584 0.080 0.000 1.162 90 A CA 0.842 52.918 52.037 0.066 0.000 0.662 90 A CB -0.021 19.009 19.000 0.050 0.000 0.812 90 A HN 0.230 nan 8.150 nan 0.000 0.450 91 G N -0.697 108.187 108.800 0.140 0.000 2.410 91 G HA2 0.440 4.399 3.960 -0.001 0.000 0.330 91 G HA3 0.440 4.399 3.960 -0.001 0.000 0.330 91 G C -0.152 174.837 174.900 0.149 0.000 1.142 91 G CA 0.351 45.511 45.100 0.101 0.000 0.902 91 G HN 0.305 nan 8.290 nan 0.000 0.491 92 S N -0.142 115.538 115.700 -0.034 0.000 2.586 92 S HA 0.583 5.052 4.470 -0.001 0.000 0.274 92 S C -0.542 173.932 174.600 -0.211 0.000 1.281 92 S CA -0.514 57.692 58.200 0.010 0.000 1.035 92 S CB 0.508 63.689 63.200 -0.032 0.000 0.962 92 S HN 0.609 nan 8.310 nan 0.000 0.512 93 H N 0.613 119.672 119.070 -0.019 0.000 2.895 93 H HA 0.546 5.102 4.556 -0.001 0.000 0.373 93 H C -0.451 174.837 175.328 -0.065 0.000 1.174 93 H CA -0.495 55.496 56.048 -0.095 0.000 1.144 93 H CB 1.856 31.583 29.762 -0.058 0.000 1.793 93 H HN 0.583 nan 8.280 nan 0.000 0.551 94 T N 1.453 115.966 114.554 -0.068 0.000 2.912 94 T HA 0.636 4.986 4.350 -0.001 0.000 0.288 94 T C -0.668 174.059 174.700 0.045 0.000 1.030 94 T CA -0.700 61.390 62.100 -0.016 0.000 1.020 94 T CB 1.473 70.302 68.868 -0.065 0.000 1.056 94 T HN 0.231 nan 8.240 nan 0.000 0.480 95 V N 2.177 122.131 119.914 0.066 0.000 2.841 95 V HA 0.556 4.676 4.120 -0.001 0.000 0.310 95 V C -0.927 175.091 176.094 -0.128 0.000 1.090 95 V CA -0.816 61.500 62.300 0.027 0.000 0.930 95 V CB 2.183 34.067 31.823 0.102 0.000 1.014 95 V HN 0.862 nan 8.190 nan 0.000 0.425 96 Q N 2.990 122.655 119.800 -0.226 0.000 2.379 96 Q HA 0.704 5.044 4.340 -0.001 0.000 0.278 96 Q C -1.033 174.843 176.000 -0.207 0.000 1.068 96 Q CA -0.834 54.887 55.803 -0.138 0.000 0.816 96 Q CB 3.612 32.334 28.738 -0.028 0.000 1.387 96 Q HN 0.685 nan 8.270 nan 0.000 0.413 97 R N 1.934 122.443 120.500 0.015 0.000 2.799 97 R HA 0.742 5.082 4.340 -0.001 0.000 0.270 97 R C -1.843 174.560 176.300 0.171 0.000 1.010 97 R CA -0.631 55.526 56.100 0.095 0.000 0.916 97 R CB 2.211 32.674 30.300 0.271 0.000 1.228 97 R HN 0.719 nan 8.270 nan 0.000 0.469 98 M N 3.158 122.786 119.600 0.047 0.000 2.389 98 M HA 0.278 4.758 4.480 -0.001 0.000 0.291 98 M C -2.315 173.975 176.300 -0.017 0.000 1.128 98 M CA -0.484 54.698 55.300 -0.195 0.000 0.942 98 M CB 1.969 34.292 32.600 -0.461 0.000 1.783 98 M HN 0.724 nan 8.290 nan 0.000 0.501 99 Y N 1.562 121.916 120.300 0.091 0.000 2.609 99 Y HA 0.956 5.506 4.550 -0.001 0.000 0.336 99 Y C -0.480 175.619 175.900 0.332 0.000 1.129 99 Y CA -0.224 58.035 58.100 0.265 0.000 1.040 99 Y CB 1.093 39.824 38.460 0.452 0.000 1.310 99 Y HN 0.950 nan 8.280 nan 0.000 0.460 100 G N -0.564 108.666 108.800 0.717 0.000 2.450 100 G HA2 0.561 4.521 3.960 -0.001 0.000 0.273 100 G HA3 0.561 4.521 3.960 -0.001 0.000 0.273 100 G C -1.580 173.690 174.900 0.616 0.000 1.221 100 G CA -0.332 45.145 45.100 0.628 0.000 0.900 100 G HN 1.821 nan 8.290 nan 0.000 0.483 101 c N -0.738 118.166 118.600 0.507 0.000 3.283 101 c HA 0.743 5.312 4.570 -0.001 0.000 0.359 101 c C -1.876 172.382 174.090 0.279 0.000 1.160 101 c CA -1.256 55.324 56.329 0.417 0.000 1.232 101 c CB 1.326 44.074 42.510 0.396 0.000 1.571 101 c HN 0.775 nan 8.230 nan 0.000 0.522 102 D N 1.498 121.973 120.400 0.124 0.000 2.198 102 D HA 0.666 5.306 4.640 -0.001 0.000 0.247 102 D C -0.020 176.266 176.300 -0.023 0.000 1.010 102 D CA -0.151 53.876 54.000 0.045 0.000 0.880 102 D CB 2.150 42.946 40.800 -0.007 0.000 1.209 102 D HN 1.116 nan 8.370 nan 0.000 0.451 103 V N -1.835 118.081 119.914 0.003 0.000 2.769 103 V HA 0.920 5.040 4.120 -0.001 0.000 0.312 103 V C 0.526 176.652 176.094 0.054 0.000 1.061 103 V CA -0.801 61.516 62.300 0.028 0.000 0.931 103 V CB 1.521 33.356 31.823 0.020 0.000 1.010 103 V HN 0.530 nan 8.190 nan 0.000 0.433 104 G N 1.501 110.361 108.800 0.099 0.000 2.563 104 G HA2 0.403 4.363 3.960 -0.001 0.000 0.283 104 G HA3 0.403 4.363 3.960 -0.001 0.000 0.283 104 G C 0.986 176.048 174.900 0.269 0.000 1.309 104 G CA 0.030 45.197 45.100 0.112 0.000 1.022 104 G HN 1.510 nan 8.290 nan 0.000 0.501 105 S N -0.834 114.981 115.700 0.192 0.000 2.465 105 S HA -0.171 4.298 4.470 -0.001 0.000 0.241 105 S C 1.337 176.040 174.600 0.171 0.000 1.000 105 S CA 1.807 60.141 58.200 0.223 0.000 0.964 105 S CB -0.298 62.955 63.200 0.088 0.000 0.763 105 S HN 0.692 nan 8.310 nan 0.000 0.512 106 D N -1.730 118.773 120.400 0.173 0.000 2.350 106 D HA 0.020 4.660 4.640 -0.001 0.000 0.213 106 D C -0.260 176.182 176.300 0.238 0.000 1.031 106 D CA -0.339 53.707 54.000 0.075 0.000 0.861 106 D CB -0.661 40.173 40.800 0.057 0.000 0.926 106 D HN 0.399 nan 8.370 nan 0.000 0.520 107 W N 1.010 122.331 121.300 0.035 0.000 4.754 107 W HA -0.195 4.464 4.660 -0.001 0.000 0.389 107 W C -0.353 176.189 176.519 0.038 0.000 1.497 107 W CA -0.615 56.754 57.345 0.040 0.000 0.851 107 W CB -2.493 26.975 29.460 0.014 0.000 2.661 107 W HN 0.077 nan 8.180 nan 0.000 1.339 108 R N -0.369 120.275 120.500 0.240 0.000 2.888 108 R HA 0.583 4.923 4.340 -0.001 0.000 0.266 108 R C 0.097 176.506 176.300 0.182 0.000 1.020 108 R CA -1.452 54.757 56.100 0.182 0.000 0.963 108 R CB 1.312 31.696 30.300 0.139 0.000 1.197 108 R HN -0.203 nan 8.270 nan 0.000 0.481 109 F N 1.231 121.202 119.950 0.035 0.000 2.628 109 F HA -0.077 4.450 4.527 -0.001 0.000 0.362 109 F C 0.431 176.236 175.800 0.010 0.000 1.148 109 F CA 0.681 58.691 58.000 0.016 0.000 1.352 109 F CB 0.443 39.443 39.000 0.000 0.000 1.081 109 F HN 0.415 nan 8.300 nan 0.000 0.605 110 L N 2.857 123.499 121.223 -0.968 0.000 2.511 110 L HA 0.416 4.755 4.340 -0.001 0.000 0.173 110 L C -0.241 175.972 176.870 -1.096 0.000 1.160 110 L CA 0.201 54.606 54.840 -0.725 0.000 0.964 110 L CB 0.042 41.886 42.059 -0.359 0.000 1.892 110 L HN 0.632 nan 8.230 nan 0.000 0.497 111 R N -1.452 118.374 120.500 -1.123 0.000 2.774 111 R HA 0.670 5.010 4.340 -0.001 0.000 0.272 111 R C -1.384 174.590 176.300 -0.543 0.000 1.000 111 R CA -0.367 55.235 56.100 -0.830 0.000 0.906 111 R CB 2.062 31.994 30.300 -0.613 0.000 1.227 111 R HN 0.202 nan 8.270 nan 0.000 0.468 112 G N 1.833 110.472 108.800 -0.269 0.000 2.753 112 G HA2 0.590 4.550 3.960 -0.001 0.000 0.297 112 G HA3 0.590 4.550 3.960 -0.001 0.000 0.297 112 G C -2.034 172.902 174.900 0.060 0.000 1.430 112 G CA -0.342 44.841 45.100 0.139 0.000 1.040 112 G HN 0.351 nan 8.290 nan 0.000 0.530 113 Y N 0.033 120.503 120.300 0.284 0.000 2.571 113 Y HA 0.697 5.246 4.550 -0.001 0.000 0.341 113 Y C -0.892 175.245 175.900 0.395 0.000 1.076 113 Y CA -2.668 55.599 58.100 0.279 0.000 1.029 113 Y CB 1.610 40.199 38.460 0.214 0.000 1.308 113 Y HN 0.643 nan 8.280 nan 0.000 0.461 114 H N 2.239 121.599 119.070 0.484 0.000 2.974 114 H HA 0.376 4.932 4.556 -0.001 0.000 0.285 114 H C -1.571 174.062 175.328 0.508 0.000 1.227 114 H CA -0.332 56.014 56.048 0.497 0.000 1.569 114 H CB 0.889 30.918 29.762 0.444 0.000 1.648 114 H HN 0.947 nan 8.280 nan 0.000 0.521 115 Q N 3.353 123.311 119.800 0.263 0.000 2.230 115 Q HA 0.244 4.583 4.340 -0.001 0.000 0.253 115 Q C -1.271 174.902 176.000 0.288 0.000 0.919 115 Q CA -0.837 55.151 55.803 0.309 0.000 0.908 115 Q CB 2.540 31.408 28.738 0.217 0.000 1.245 115 Q HN 0.477 nan 8.270 nan 0.000 0.437 116 Y N 0.572 121.051 120.300 0.297 0.000 2.361 116 Y HA 0.609 5.159 4.550 -0.001 0.000 0.337 116 Y C -1.269 174.823 175.900 0.321 0.000 0.965 116 Y CA -0.612 57.676 58.100 0.314 0.000 1.091 116 Y CB 1.502 40.213 38.460 0.418 0.000 1.182 116 Y HN 0.728 nan 8.280 nan 0.000 0.450 117 A N 4.756 127.630 122.820 0.091 0.000 2.413 117 A HA 0.732 5.052 4.320 -0.001 0.000 0.307 117 A C -2.494 175.199 177.584 0.183 0.000 1.087 117 A CA -0.628 51.538 52.037 0.214 0.000 0.750 117 A CB 1.291 20.364 19.000 0.121 0.000 1.296 117 A HN 0.704 nan 8.150 nan 0.000 0.423 118 Y N 0.688 121.074 120.300 0.143 0.000 2.421 118 Y HA 0.445 4.995 4.550 -0.000 0.000 0.339 118 Y C -0.349 175.594 175.900 0.071 0.000 0.996 118 Y CA -0.879 57.276 58.100 0.092 0.000 1.046 118 Y CB 1.525 40.057 38.460 0.121 0.000 1.226 118 Y HN 0.875 nan 8.280 nan 0.000 0.445 119 D N 4.437 124.559 120.400 -0.463 0.000 2.737 119 D HA -0.189 4.451 4.640 -0.001 0.000 0.233 119 D C 1.170 177.370 176.300 -0.166 0.000 1.155 119 D CA 2.262 56.023 54.000 -0.398 0.000 0.667 119 D CB -1.100 39.373 40.800 -0.544 0.000 1.060 119 D HN 1.379 nan 8.370 nan 0.000 0.427 120 G N -0.626 108.128 108.800 -0.077 0.000 2.217 120 G HA2 -0.326 3.634 3.960 -0.001 0.000 0.246 120 G HA3 -0.326 3.634 3.960 -0.001 0.000 0.246 120 G C 0.194 175.109 174.900 0.025 0.000 0.990 120 G CA 0.756 45.839 45.100 -0.027 0.000 0.627 120 G HN 0.730 nan 8.290 nan 0.000 0.522 121 K N 0.391 120.831 120.400 0.068 0.000 2.477 121 K HA 0.596 4.915 4.320 -0.001 0.000 0.255 121 K C -1.213 175.505 176.600 0.197 0.000 0.952 121 K CA -1.110 55.244 56.287 0.112 0.000 0.826 121 K CB 1.882 34.436 32.500 0.090 0.000 1.331 121 K HN -0.063 nan 8.250 nan 0.000 0.437 122 D N 1.456 121.974 120.400 0.195 0.000 2.629 122 D HA -0.127 4.513 4.640 -0.001 0.000 0.228 122 D C -0.153 176.351 176.300 0.340 0.000 1.127 122 D CA 0.767 54.923 54.000 0.260 0.000 0.855 122 D CB 0.371 41.295 40.800 0.207 0.000 1.180 122 D HN 0.629 nan 8.370 nan 0.000 0.484 123 Y N 2.446 122.924 120.300 0.295 0.000 2.594 123 Y HA 0.348 4.898 4.550 -0.001 0.000 0.283 123 Y C 0.270 176.291 175.900 0.202 0.000 1.140 123 Y CA 0.054 58.328 58.100 0.289 0.000 1.261 123 Y CB 0.872 39.585 38.460 0.423 0.000 1.358 123 Y HN 0.453 nan 8.280 nan 0.000 0.513 124 I N 0.417 121.228 120.570 0.401 0.000 2.908 124 I HA 0.633 4.803 4.170 -0.001 0.000 0.300 124 I C -2.058 174.356 176.117 0.494 0.000 1.385 124 I CA -0.908 60.563 61.300 0.285 0.000 1.004 124 I CB 2.035 40.096 38.000 0.101 0.000 1.309 124 I HN 0.077 nan 8.210 nan 0.000 0.449 125 A N 5.541 128.684 122.820 0.539 0.000 2.574 125 A HA 0.666 4.986 4.320 -0.001 0.000 0.297 125 A C -2.009 175.965 177.584 0.650 0.000 1.062 125 A CA -0.504 51.895 52.037 0.603 0.000 0.686 125 A CB 1.707 20.951 19.000 0.406 0.000 1.285 125 A HN 0.665 nan 8.150 nan 0.000 0.403 126 L N 1.604 123.156 121.223 0.548 0.000 2.349 126 L HA 0.392 4.732 4.340 -0.001 0.000 0.275 126 L C 0.370 177.282 176.870 0.069 0.000 1.115 126 L CA 0.163 55.025 54.840 0.036 0.000 0.820 126 L CB 0.472 42.412 42.059 -0.198 0.000 1.135 126 L HN 0.659 nan 8.230 nan 0.000 0.445 127 K N 3.657 124.033 120.400 -0.041 0.000 2.168 127 K HA 0.058 4.378 4.320 -0.001 0.000 0.258 127 K C 0.824 177.420 176.600 -0.006 0.000 1.010 127 K CA -0.415 55.879 56.287 0.012 0.000 0.929 127 K CB 0.688 33.187 32.500 -0.002 0.000 0.998 127 K HN 0.654 nan 8.250 nan 0.000 0.479 128 E N 1.508 121.718 120.200 0.017 0.000 2.284 128 E HA -0.238 4.112 4.350 -0.001 0.000 0.200 128 E C 0.980 177.577 176.600 -0.004 0.000 1.008 128 E CA 1.621 58.019 56.400 -0.004 0.000 0.829 128 E CB 0.126 29.819 29.700 -0.012 0.000 0.744 128 E HN 0.545 nan 8.360 nan 0.000 0.491 129 D N -0.169 120.219 120.400 -0.020 0.000 2.355 129 D HA -0.138 4.501 4.640 -0.001 0.000 0.218 129 D C 1.159 177.427 176.300 -0.054 0.000 1.004 129 D CA 0.149 54.135 54.000 -0.023 0.000 0.880 129 D CB -0.329 40.454 40.800 -0.028 0.000 0.911 129 D HN 0.216 nan 8.370 nan 0.000 0.528 130 L N -0.825 120.341 121.223 -0.094 0.000 4.001 130 L HA -0.289 4.050 4.340 -0.001 0.000 0.413 130 L C 1.046 177.786 176.870 -0.218 0.000 1.185 130 L CA 0.600 55.345 54.840 -0.158 0.000 0.963 130 L CB -1.370 40.643 42.059 -0.077 0.000 1.976 130 L HN 0.260 nan 8.230 nan 0.000 0.939 131 R N -1.711 118.658 120.500 -0.219 0.000 2.507 131 R HA 0.267 4.607 4.340 -0.001 0.000 0.230 131 R C 0.721 176.887 176.300 -0.223 0.000 0.897 131 R CA 0.481 56.472 56.100 -0.182 0.000 1.006 131 R CB 1.178 31.427 30.300 -0.086 0.000 1.341 131 R HN 0.197 nan 8.270 nan 0.000 0.604 132 S N -0.162 115.379 115.700 -0.264 0.000 2.607 132 S HA 0.570 5.040 4.470 -0.001 0.000 0.303 132 S C -1.640 172.781 174.600 -0.299 0.000 1.086 132 S CA -0.691 57.401 58.200 -0.180 0.000 0.995 132 S CB 1.008 64.189 63.200 -0.033 0.000 1.084 132 S HN 0.194 nan 8.310 nan 0.000 0.507 133 W N 0.673 122.040 121.300 0.112 0.000 2.719 133 W HA 0.552 5.211 4.660 -0.001 0.000 0.352 133 W C -0.448 176.129 176.519 0.096 0.000 1.085 133 W CA -0.620 56.805 57.345 0.133 0.000 1.187 133 W CB 1.942 31.498 29.460 0.161 0.000 1.417 133 W HN 0.426 nan 8.180 nan 0.000 0.557 134 T N 1.887 116.679 114.554 0.397 0.000 2.812 134 T HA 0.725 5.074 4.350 -0.001 0.000 0.282 134 T C -0.601 174.192 174.700 0.154 0.000 0.990 134 T CA -0.540 61.693 62.100 0.222 0.000 0.960 134 T CB 1.249 70.234 68.868 0.194 0.000 0.948 134 T HN 0.505 nan 8.240 nan 0.000 0.438 135 A N 1.523 124.371 122.820 0.046 0.000 2.380 135 A HA 0.910 5.230 4.320 -0.001 0.000 0.315 135 A C 0.942 178.491 177.584 -0.060 0.000 1.101 135 A CA -0.456 51.537 52.037 -0.073 0.000 0.771 135 A CB 1.153 20.032 19.000 -0.201 0.000 1.287 135 A HN 0.909 nan 8.150 nan 0.000 0.436 136 A N 0.864 123.626 122.820 -0.096 0.000 1.887 136 A HA 0.381 4.701 4.320 -0.001 0.000 0.210 136 A C 0.574 178.138 177.584 -0.034 0.000 1.221 136 A CA 1.636 53.658 52.037 -0.024 0.000 0.635 136 A CB -0.330 18.693 19.000 0.039 0.000 0.881 136 A HN 0.858 nan 8.150 nan 0.000 0.456 137 D N -2.611 117.742 120.400 -0.079 0.000 2.525 137 D HA 0.431 5.071 4.640 -0.001 0.000 0.249 137 D C 0.713 176.921 176.300 -0.153 0.000 1.072 137 D CA -0.770 53.202 54.000 -0.047 0.000 1.067 137 D CB 0.157 41.013 40.800 0.093 0.000 1.282 137 D HN -0.100 nan 8.370 nan 0.000 0.587 138 M N -0.080 119.443 119.600 -0.128 0.000 2.279 138 M HA -0.022 4.457 4.480 -0.001 0.000 0.264 138 M C 1.805 177.912 176.300 -0.323 0.000 1.062 138 M CA 1.165 56.352 55.300 -0.187 0.000 1.099 138 M CB -1.355 31.167 32.600 -0.130 0.000 1.394 138 M HN 0.668 nan 8.290 nan 0.000 0.426 139 A N 0.402 123.006 122.820 -0.361 0.000 1.825 139 A HA 0.032 4.351 4.320 -0.001 0.000 0.214 139 A C 2.310 179.504 177.584 -0.649 0.000 1.206 139 A CA 2.033 53.712 52.037 -0.597 0.000 0.609 139 A CB -1.214 17.272 19.000 -0.856 0.000 0.851 139 A HN 0.452 nan 8.150 nan 0.000 0.445 140 A N -1.040 121.417 122.820 -0.604 0.000 2.245 140 A HA -0.200 4.120 4.320 -0.001 0.000 0.217 140 A C 2.021 179.159 177.584 -0.743 0.000 1.171 140 A CA 1.808 53.186 52.037 -1.098 0.000 0.688 140 A CB -0.586 17.585 19.000 -1.382 0.000 0.781 140 A HN 0.731 nan 8.150 nan 0.000 0.479 141 Q N -1.080 118.369 119.800 -0.586 0.000 2.137 141 Q HA -0.103 4.237 4.340 -0.001 0.000 0.198 141 Q C 1.981 177.524 176.000 -0.761 0.000 0.960 141 Q CA 1.656 57.112 55.803 -0.578 0.000 0.847 141 Q CB -0.163 28.314 28.738 -0.435 0.000 0.915 141 Q HN 0.596 nan 8.270 nan 0.000 0.448 142 T N 0.289 114.430 114.554 -0.689 0.000 2.635 142 T HA -0.183 4.166 4.350 -0.001 0.000 0.267 142 T C 1.757 176.142 174.700 -0.527 0.000 1.040 142 T CA 1.915 63.654 62.100 -0.603 0.000 1.156 142 T CB -0.624 67.769 68.868 -0.791 0.000 0.863 142 T HN 0.415 nan 8.240 nan 0.000 0.430 143 T N 1.722 115.939 114.554 -0.562 0.000 2.699 143 T HA -0.157 4.192 4.350 -0.001 0.000 0.268 143 T C 1.933 176.204 174.700 -0.714 0.000 1.036 143 T CA 1.542 63.290 62.100 -0.587 0.000 1.147 143 T CB -0.248 68.319 68.868 -0.502 0.000 0.862 143 T HN 0.441 nan 8.240 nan 0.000 0.446 144 K N 0.073 120.106 120.400 -0.611 0.000 2.032 144 K HA -0.221 4.099 4.320 -0.001 0.000 0.209 144 K C 2.237 178.720 176.600 -0.195 0.000 1.048 144 K CA 1.568 57.591 56.287 -0.439 0.000 0.927 144 K CB -0.182 32.124 32.500 -0.323 0.000 0.712 144 K HN 0.402 nan 8.250 nan 0.000 0.441 145 H N 0.484 119.447 119.070 -0.178 0.000 2.353 145 H HA -0.089 4.466 4.556 -0.001 0.000 0.300 145 H C 1.846 177.121 175.328 -0.087 0.000 1.090 145 H CA 1.401 57.388 56.048 -0.101 0.000 1.327 145 H CB -0.162 29.532 29.762 -0.112 0.000 1.383 145 H HN 0.235 nan 8.280 nan 0.000 0.508 146 K N -0.457 119.925 120.400 -0.031 0.000 2.442 146 K HA -0.127 4.193 4.320 -0.001 0.000 0.198 146 K C 0.919 177.589 176.600 0.117 0.000 1.042 146 K CA 0.618 56.886 56.287 -0.031 0.000 0.958 146 K CB 0.126 32.545 32.500 -0.135 0.000 0.766 146 K HN 0.184 nan 8.250 nan 0.000 0.474 147 W N 0.432 121.612 121.300 -0.201 0.000 2.993 147 W HA 0.206 4.866 4.660 -0.001 0.000 0.290 147 W C 1.050 177.538 176.519 -0.051 0.000 1.203 147 W CA -0.178 57.027 57.345 -0.233 0.000 1.582 147 W CB 0.413 29.518 29.460 -0.591 0.000 1.033 147 W HN 0.091 nan 8.180 nan 0.000 0.594 148 E N -0.326 119.993 120.200 0.198 0.000 2.250 148 E HA 0.059 4.409 4.350 -0.001 0.000 0.192 148 E C 2.043 178.640 176.600 -0.004 0.000 0.986 148 E CA 0.778 57.300 56.400 0.203 0.000 0.849 148 E CB 0.204 30.046 29.700 0.236 0.000 0.797 148 E HN 0.044 nan 8.360 nan 0.000 0.482 149 A N 0.791 123.572 122.820 -0.066 0.000 2.081 149 A HA 0.249 4.569 4.320 -0.001 0.000 0.214 149 A C 2.070 179.408 177.584 -0.409 0.000 1.158 149 A CA 0.859 52.779 52.037 -0.195 0.000 0.724 149 A CB 0.147 19.097 19.000 -0.083 0.000 0.826 149 A HN 0.201 nan 8.150 nan 0.000 0.463 150 A N -1.657 120.993 122.820 -0.283 0.000 2.267 150 A HA 0.313 4.633 4.320 -0.001 0.000 0.213 150 A C 0.445 177.892 177.584 -0.227 0.000 1.192 150 A CA 0.224 52.124 52.037 -0.229 0.000 0.851 150 A CB -0.285 18.689 19.000 -0.044 0.000 0.881 150 A HN 0.555 nan 8.150 nan 0.000 0.494 151 H N -1.392 117.714 119.070 0.060 0.000 2.882 151 H HA -0.120 4.435 4.556 -0.001 0.000 0.340 151 H C 0.918 176.240 175.328 -0.010 0.000 1.195 151 H CA 0.561 56.635 56.048 0.042 0.000 1.152 151 H CB -1.986 27.780 29.762 0.008 0.000 1.590 151 H HN 0.215 nan 8.280 nan 0.000 0.421 152 V N 0.327 120.290 119.914 0.082 0.000 2.341 152 V HA -0.103 4.017 4.120 -0.001 0.000 0.240 152 V C 2.578 178.701 176.094 0.047 0.000 1.035 152 V CA 1.847 64.097 62.300 -0.082 0.000 1.033 152 V CB -0.633 30.920 31.823 -0.450 0.000 0.678 152 V HN 0.705 nan 8.190 nan 0.000 0.464 153 A N -0.398 122.562 122.820 0.232 0.000 1.971 153 A HA -0.342 3.978 4.320 -0.001 0.000 0.222 153 A C 2.152 179.681 177.584 -0.092 0.000 1.182 153 A CA 2.439 54.408 52.037 -0.112 0.000 0.649 153 A CB -0.589 18.223 19.000 -0.315 0.000 0.818 153 A HN 0.643 nan 8.150 nan 0.000 0.458 154 E N -1.157 119.036 120.200 -0.012 0.000 2.007 154 E HA -0.303 4.047 4.350 -0.001 0.000 0.203 154 E C 2.288 178.855 176.600 -0.056 0.000 1.020 154 E CA 1.716 58.098 56.400 -0.031 0.000 0.845 154 E CB -0.205 29.496 29.700 0.001 0.000 0.779 154 E HN 0.584 nan 8.360 nan 0.000 0.466 155 Q N 0.526 120.290 119.800 -0.059 0.000 2.082 155 Q HA -0.199 4.141 4.340 -0.001 0.000 0.211 155 Q C 2.264 178.219 176.000 -0.076 0.000 1.002 155 Q CA 1.615 57.370 55.803 -0.079 0.000 0.868 155 Q CB -0.437 28.226 28.738 -0.125 0.000 0.931 155 Q HN 0.345 nan 8.270 nan 0.000 0.414 156 L N -0.418 120.735 121.223 -0.117 0.000 2.013 156 L HA -0.266 4.074 4.340 -0.001 0.000 0.212 156 L C 2.572 179.444 176.870 0.004 0.000 1.073 156 L CA 1.916 56.705 54.840 -0.084 0.000 0.753 156 L CB -0.545 41.428 42.059 -0.145 0.000 0.890 156 L HN 0.262 nan 8.230 nan 0.000 0.432 157 R N 0.370 120.834 120.500 -0.060 0.000 2.096 157 R HA -0.235 4.104 4.340 -0.001 0.000 0.240 157 R C 2.305 178.546 176.300 -0.099 0.000 1.139 157 R CA 1.771 57.816 56.100 -0.091 0.000 0.952 157 R CB -0.344 29.889 30.300 -0.112 0.000 0.854 157 R HN 0.353 nan 8.270 nan 0.000 0.436 158 A N 0.103 122.889 122.820 -0.057 0.000 1.883 158 A HA -0.231 4.089 4.320 -0.001 0.000 0.217 158 A C 2.063 179.645 177.584 -0.003 0.000 1.186 158 A CA 1.517 53.527 52.037 -0.045 0.000 0.624 158 A CB -1.006 17.982 19.000 -0.021 0.000 0.822 158 A HN 0.669 nan 8.150 nan 0.000 0.444 159 Y N 0.591 120.842 120.300 -0.081 0.000 2.070 159 Y HA -0.185 4.365 4.550 -0.001 0.000 0.279 159 Y C 2.032 177.922 175.900 -0.015 0.000 1.134 159 Y CA 1.976 60.051 58.100 -0.041 0.000 1.113 159 Y CB -0.575 37.842 38.460 -0.072 0.000 0.981 159 Y HN 0.197 nan 8.280 nan 0.000 0.487 160 L N 0.288 121.540 121.223 0.048 0.000 2.021 160 L HA -0.289 4.050 4.340 -0.001 0.000 0.215 160 L C 2.255 178.991 176.870 -0.224 0.000 1.074 160 L CA 2.179 57.009 54.840 -0.017 0.000 0.760 160 L CB -0.672 41.470 42.059 0.139 0.000 0.889 160 L HN 0.376 nan 8.230 nan 0.000 0.433 161 E N -0.779 119.172 120.200 -0.414 0.000 2.435 161 E HA -0.012 4.337 4.350 -0.001 0.000 0.195 161 E C 1.574 177.969 176.600 -0.342 0.000 1.029 161 E CA 0.458 56.422 56.400 -0.727 0.000 0.865 161 E CB 0.187 29.446 29.700 -0.734 0.000 0.833 161 E HN 0.580 nan 8.360 nan 0.000 0.510 162 G N 0.541 109.214 108.800 -0.211 0.000 2.560 162 G HA2 -0.092 3.868 3.960 -0.001 0.000 0.212 162 G HA3 -0.092 3.868 3.960 -0.001 0.000 0.212 162 G C 1.317 176.168 174.900 -0.082 0.000 2.038 162 G CA 0.452 45.485 45.100 -0.113 0.000 0.728 162 G HN 0.100 nan 8.290 nan 0.000 0.784 163 T N 0.478 115.000 114.554 -0.052 0.000 2.718 163 T HA -0.335 4.014 4.350 -0.001 0.000 0.266 163 T C 2.261 176.963 174.700 0.003 0.000 1.033 163 T CA 1.666 63.807 62.100 0.068 0.000 1.151 163 T CB -1.035 67.890 68.868 0.096 0.000 0.853 163 T HN 0.367 nan 8.240 nan 0.000 0.466 164 c N 1.753 120.140 118.600 -0.354 0.000 2.436 164 c HA -0.053 4.517 4.570 -0.001 0.000 0.277 164 c C 3.004 177.106 174.090 0.021 0.000 1.241 164 c CA 1.030 57.222 56.329 -0.228 0.000 1.721 164 c CB -1.373 40.963 42.510 -0.290 0.000 2.043 164 c HN 0.593 nan 8.230 nan 0.000 0.472 165 V N -0.191 119.734 119.914 0.017 0.000 2.427 165 V HA -0.133 3.986 4.120 -0.001 0.000 0.248 165 V C 2.161 178.249 176.094 -0.010 0.000 1.051 165 V CA 2.417 64.746 62.300 0.050 0.000 1.048 165 V CB -1.193 30.692 31.823 0.104 0.000 0.666 165 V HN 0.635 nan 8.190 nan 0.000 0.456 166 E N -0.164 120.022 120.200 -0.023 0.000 2.038 166 E HA -0.215 4.135 4.350 -0.001 0.000 0.195 166 E C 1.845 178.282 176.600 -0.272 0.000 1.000 166 E CA 2.212 58.545 56.400 -0.112 0.000 0.803 166 E CB -0.319 29.333 29.700 -0.079 0.000 0.750 166 E HN 0.783 nan 8.360 nan 0.000 0.448 167 W N 0.552 121.723 121.300 -0.216 0.000 2.436 167 W HA -0.057 4.602 4.660 -0.001 0.000 0.284 167 W C 2.111 178.203 176.519 -0.712 0.000 1.225 167 W CA 0.166 57.239 57.345 -0.453 0.000 1.271 167 W CB -0.480 28.769 29.460 -0.351 0.000 1.114 167 W HN 0.128 nan 8.180 nan 0.000 0.559 168 L N 1.334 122.451 121.223 -0.176 0.000 1.989 168 L HA -0.201 4.138 4.340 -0.001 0.000 0.211 168 L C 2.291 178.995 176.870 -0.276 0.000 1.071 168 L CA 1.976 56.738 54.840 -0.130 0.000 0.749 168 L CB -1.045 40.997 42.059 -0.027 0.000 0.890 168 L HN -0.049 nan 8.230 nan 0.000 0.431 169 R N -0.808 119.532 120.500 -0.268 0.000 2.096 169 R HA -0.210 4.130 4.340 -0.001 0.000 0.240 169 R C 2.476 178.636 176.300 -0.233 0.000 1.139 169 R CA 1.815 57.760 56.100 -0.258 0.000 0.952 169 R CB -0.554 29.714 30.300 -0.053 0.000 0.854 169 R HN 0.422 nan 8.270 nan 0.000 0.436 170 R N 0.158 120.470 120.500 -0.314 0.000 2.083 170 R HA -0.207 4.133 4.340 -0.001 0.000 0.237 170 R C 1.905 178.123 176.300 -0.137 0.000 1.137 170 R CA 1.791 57.713 56.100 -0.297 0.000 0.951 170 R CB -0.268 29.706 30.300 -0.544 0.000 0.851 170 R HN 0.210 nan 8.270 nan 0.000 0.434 171 Y N 0.977 121.195 120.300 -0.138 0.000 2.114 171 Y HA -0.179 4.371 4.550 -0.001 0.000 0.284 171 Y C 2.327 177.922 175.900 -0.509 0.000 1.143 171 Y CA 0.897 58.853 58.100 -0.240 0.000 1.135 171 Y CB -0.948 37.368 38.460 -0.239 0.000 0.980 171 Y HN 0.042 nan 8.280 nan 0.000 0.499 172 L N -0.143 120.868 121.223 -0.353 0.000 2.089 172 L HA -0.284 4.056 4.340 -0.001 0.000 0.213 172 L C 2.488 179.193 176.870 -0.275 0.000 1.079 172 L CA 2.035 56.570 54.840 -0.508 0.000 0.758 172 L CB -0.435 41.079 42.059 -0.908 0.000 0.891 172 L HN 0.236 nan 8.230 nan 0.000 0.433 173 E N 0.508 120.636 120.200 -0.120 0.000 2.033 173 E HA -0.173 4.177 4.350 -0.001 0.000 0.189 173 E C 1.809 178.377 176.600 -0.053 0.000 0.979 173 E CA 1.420 57.816 56.400 -0.007 0.000 0.802 173 E CB -0.159 29.563 29.700 0.037 0.000 0.763 173 E HN 0.253 nan 8.360 nan 0.000 0.449 174 N N -0.200 118.474 118.700 -0.044 0.000 2.258 174 N HA -0.068 4.672 4.740 -0.001 0.000 0.187 174 N C 0.920 176.411 175.510 -0.032 0.000 1.012 174 N CA 1.468 54.532 53.050 0.023 0.000 0.870 174 N CB -0.256 38.319 38.487 0.146 0.000 0.977 174 N HN 0.291 nan 8.380 nan 0.000 0.434 175 G N -1.215 107.409 108.800 -0.294 0.000 3.959 175 G HA2 0.276 4.236 3.960 -0.001 0.000 0.298 175 G HA3 0.276 4.236 3.960 -0.001 0.000 0.298 175 G C 1.317 176.020 174.900 -0.327 0.000 1.211 175 G CA 0.321 45.108 45.100 -0.523 0.000 1.001 175 G HN 0.365 nan 8.290 nan 0.000 0.561 176 K N 0.974 121.284 120.400 -0.149 0.000 2.000 176 K HA -0.203 4.117 4.320 -0.001 0.000 0.218 176 K C 1.899 178.471 176.600 -0.047 0.000 1.053 176 K CA 2.001 58.250 56.287 -0.063 0.000 0.946 176 K CB -0.917 nan 32.500 nan 0.000 0.723 176 K HN 0.526 nan 8.250 nan 0.000 0.446 177 E N -0.442 119.741 120.200 -0.028 0.000 2.058 177 E HA -0.127 4.222 4.350 -0.001 0.000 0.194 177 E C 2.404 178.998 176.600 -0.011 0.000 0.997 177 E CA 1.802 58.202 56.400 -0.001 0.000 0.801 177 E CB -0.185 29.526 29.700 0.018 0.000 0.746 177 E HN 0.656 nan 8.360 nan 0.000 0.450 178 T N 0.812 115.340 114.554 -0.044 0.000 2.942 178 T HA -0.003 4.346 4.350 -0.001 0.000 0.265 178 T C 1.810 176.462 174.700 -0.081 0.000 1.062 178 T CA 0.734 62.806 62.100 -0.045 0.000 1.139 178 T CB 0.086 68.972 68.868 0.030 0.000 0.883 178 T HN 0.081 nan 8.240 nan 0.000 0.468 179 L N -0.063 121.089 121.223 -0.118 0.000 2.537 179 L HA 0.218 4.558 4.340 -0.001 0.000 0.224 179 L C 2.166 179.103 176.870 0.110 0.000 1.065 179 L CA 0.162 54.986 54.840 -0.027 0.000 0.860 179 L CB -0.276 41.649 42.059 -0.224 0.000 1.086 179 L HN -0.015 nan 8.230 nan 0.000 0.482 180 Q N 1.313 121.150 119.800 0.062 0.000 2.482 180 Q HA 0.005 4.344 4.340 -0.001 0.000 0.209 180 Q C 0.732 176.845 176.000 0.188 0.000 0.961 180 Q CA 0.225 56.115 55.803 0.145 0.000 0.945 180 Q CB -0.196 28.606 28.738 0.107 0.000 1.012 180 Q HN 0.424 nan 8.270 nan 0.000 0.515 181 R N 0.692 121.311 120.500 0.198 0.000 2.594 181 R HA 0.152 4.492 4.340 -0.001 0.000 0.272 181 R C -0.392 176.118 176.300 0.350 0.000 1.074 181 R CA 0.530 56.763 56.100 0.222 0.000 1.105 181 R CB 0.632 31.019 30.300 0.145 0.000 1.008 181 R HN -0.169 nan 8.270 nan 0.000 0.472 182 T N 3.439 118.167 114.554 0.290 0.000 3.305 182 T HA 0.152 4.502 4.350 -0.001 0.000 0.348 182 T C -1.308 173.580 174.700 0.313 0.000 1.394 182 T CA -0.880 61.404 62.100 0.306 0.000 1.549 182 T CB 0.072 69.058 68.868 0.197 0.000 0.962 182 T HN 0.631 nan 8.240 nan 0.000 0.609 183 D N 3.303 123.934 120.400 0.385 0.000 2.371 183 D HA 0.419 5.058 4.640 -0.001 0.000 0.256 183 D C 0.493 176.963 176.300 0.283 0.000 1.193 183 D CA 0.116 54.294 54.000 0.297 0.000 0.881 183 D CB 1.438 42.407 40.800 0.282 0.000 1.143 183 D HN 0.702 nan 8.370 nan 0.000 0.473 184 A N 4.545 127.478 122.820 0.188 0.000 2.354 184 A HA 0.427 4.747 4.320 -0.001 0.000 0.269 184 A C -2.142 175.474 177.584 0.054 0.000 1.109 184 A CA -1.230 50.873 52.037 0.109 0.000 0.800 184 A CB 0.265 19.335 19.000 0.117 0.000 1.045 184 A HN 0.348 nan 8.150 nan 0.000 0.489 185 P HA 0.130 nan 4.420 nan 0.000 0.271 185 P C -0.886 176.474 177.300 0.099 0.000 1.233 185 P CA 0.061 63.199 63.100 0.064 0.000 0.764 185 P CB 0.473 32.041 31.700 -0.221 0.000 0.825 186 K N 2.558 123.054 120.400 0.159 0.000 2.349 186 K HA 0.245 4.565 4.320 -0.001 0.000 0.288 186 K C 0.615 177.316 176.600 0.168 0.000 1.058 186 K CA -0.157 56.211 56.287 0.134 0.000 0.953 186 K CB 0.372 32.948 32.500 0.127 0.000 0.997 186 K HN 0.428 nan 8.250 nan 0.000 0.477 187 T N 1.901 116.534 114.554 0.133 0.000 2.847 187 T HA 0.233 4.582 4.350 -0.001 0.000 0.279 187 T C -0.217 174.610 174.700 0.211 0.000 0.984 187 T CA -0.528 61.670 62.100 0.163 0.000 0.988 187 T CB 0.881 69.807 68.868 0.096 0.000 1.040 187 T HN 0.497 nan 8.240 nan 0.000 0.528 188 H N 0.213 119.374 119.070 0.152 0.000 3.003 188 H HA 0.447 5.002 4.556 -0.001 0.000 0.327 188 H C -1.717 173.714 175.328 0.171 0.000 1.353 188 H CA -0.885 55.239 56.048 0.127 0.000 1.142 188 H CB 1.958 31.767 29.762 0.078 0.000 1.864 188 H HN 0.432 nan 8.280 nan 0.000 0.529 189 M N 3.265 123.072 119.600 0.345 0.000 2.215 189 M HA 0.157 4.636 4.480 -0.001 0.000 0.251 189 M C -1.352 175.000 176.300 0.086 0.000 0.987 189 M CA -0.273 55.148 55.300 0.202 0.000 1.025 189 M CB 1.053 33.684 32.600 0.051 0.000 2.064 189 M HN 0.702 nan 8.290 nan 0.000 0.473 190 T N -0.182 114.439 114.554 0.112 0.000 2.823 190 T HA 0.813 5.162 4.350 -0.001 0.000 0.279 190 T C -0.155 174.433 174.700 -0.187 0.000 0.998 190 T CA -0.406 61.680 62.100 -0.023 0.000 0.994 190 T CB 1.129 70.008 68.868 0.018 0.000 0.960 190 T HN 0.722 nan 8.240 nan 0.000 0.448 191 H N -1.176 117.771 119.070 -0.206 0.000 2.646 191 H HA 0.813 5.368 4.556 -0.001 0.000 0.328 191 H C -0.172 175.132 175.328 -0.041 0.000 0.998 191 H CA -0.382 55.558 56.048 -0.180 0.000 1.225 191 H CB 0.196 29.863 29.762 -0.159 0.000 1.457 191 H HN 1.393 nan 8.280 nan 0.000 0.505 192 H N -0.450 118.586 119.070 -0.057 0.000 2.907 192 H HA 1.016 5.571 4.556 -0.001 0.000 0.361 192 H C -0.413 174.893 175.328 -0.037 0.000 1.194 192 H CA -0.592 55.437 56.048 -0.032 0.000 1.152 192 H CB 1.462 31.197 29.762 -0.045 0.000 1.867 192 H HN 1.776 nan 8.280 nan 0.000 0.561 193 A N -0.146 122.660 122.820 -0.024 0.000 2.612 193 A HA 0.613 4.932 4.320 -0.001 0.000 0.293 193 A C 0.684 178.255 177.584 -0.022 0.000 1.075 193 A CA 0.281 52.300 52.037 -0.029 0.000 0.680 193 A CB 0.777 19.767 19.000 -0.016 0.000 1.279 193 A HN 1.098 nan 8.150 nan 0.000 0.411 194 V N 0.150 120.049 119.914 -0.026 0.000 2.346 194 V HA 0.209 4.328 4.120 -0.001 0.000 0.244 194 V C 0.752 176.844 176.094 -0.004 0.000 1.037 194 V CA 1.732 64.023 62.300 -0.015 0.000 1.029 194 V CB -0.111 31.701 31.823 -0.018 0.000 0.663 194 V HN 0.998 nan 8.190 nan 0.000 0.454 195 S N -0.373 115.327 115.700 -0.000 0.000 2.198 195 S HA 0.241 4.710 4.470 -0.001 0.000 0.274 195 S C -1.108 173.508 174.600 0.027 0.000 0.714 195 S CA -0.934 57.274 58.200 0.012 0.000 0.863 195 S CB 0.078 63.287 63.200 0.015 0.000 1.258 195 S HN 0.618 nan 8.310 nan 0.000 0.412 196 D N 1.255 121.671 120.400 0.027 0.000 4.488 196 D HA -0.215 4.424 4.640 -0.001 0.000 0.303 196 D C 0.488 176.841 176.300 0.088 0.000 2.374 196 D CA 1.944 55.974 54.000 0.049 0.000 1.117 196 D CB -0.569 40.262 40.800 0.053 0.000 1.102 196 D HN 0.983 nan 8.370 nan 0.000 1.284 197 H N -0.574 118.487 119.070 -0.015 0.000 2.932 197 H HA -0.194 4.361 4.556 -0.001 0.000 0.290 197 H C -0.019 175.291 175.328 -0.029 0.000 1.108 197 H CA 2.563 58.600 56.048 -0.019 0.000 1.172 197 H CB -1.213 28.541 29.762 -0.015 0.000 1.325 197 H HN 1.040 nan 8.280 nan 0.000 0.354 198 E N -1.937 118.227 120.200 -0.060 0.000 2.446 198 E HA 0.638 4.987 4.350 -0.001 0.000 0.283 198 E C -1.679 174.854 176.600 -0.112 0.000 1.209 198 E CA 0.068 56.378 56.400 -0.150 0.000 0.956 198 E CB -0.538 28.980 29.700 -0.302 0.000 1.138 198 E HN 1.047 nan 8.360 nan 0.000 0.428 199 A N 0.617 123.357 122.820 -0.133 0.000 2.356 199 A HA 0.937 5.257 4.320 -0.001 0.000 0.323 199 A C 0.066 177.554 177.584 -0.160 0.000 1.119 199 A CA -0.038 51.928 52.037 -0.118 0.000 0.790 199 A CB 1.801 20.742 19.000 -0.099 0.000 1.273 199 A HN 1.047 nan 8.150 nan 0.000 0.452 200 T N 2.682 117.154 114.554 -0.136 0.000 3.053 200 T HA 0.470 4.819 4.350 -0.001 0.000 0.363 200 T C -0.575 174.028 174.700 -0.162 0.000 1.239 200 T CA 0.071 62.086 62.100 -0.141 0.000 1.071 200 T CB -0.531 68.273 68.868 -0.106 0.000 1.089 200 T HN 0.422 nan 8.240 nan 0.000 0.527 201 L N 3.704 124.804 121.223 -0.205 0.000 2.295 201 L HA 0.618 4.957 4.340 -0.001 0.000 0.285 201 L C 0.513 177.398 176.870 0.025 0.000 1.035 201 L CA -0.829 53.896 54.840 -0.192 0.000 0.806 201 L CB 1.197 43.040 42.059 -0.359 0.000 1.214 201 L HN 0.276 nan 8.230 nan 0.000 0.426 202 R N 1.896 122.436 120.500 0.067 0.000 2.534 202 R HA 0.468 4.808 4.340 -0.001 0.000 0.301 202 R C -1.230 175.161 176.300 0.152 0.000 0.961 202 R CA -0.606 55.537 56.100 0.073 0.000 0.871 202 R CB 2.228 32.361 30.300 -0.279 0.000 1.170 202 R HN 0.602 nan 8.270 nan 0.000 0.446 203 c N 3.100 121.716 118.600 0.026 0.000 2.401 203 c HA 0.536 5.105 4.570 -0.001 0.000 0.365 203 c C -0.974 173.052 174.090 -0.107 0.000 1.250 203 c CA -0.537 55.730 56.329 -0.102 0.000 2.131 203 c CB -0.099 42.089 42.510 -0.536 0.000 2.445 203 c HN 0.851 nan 8.230 nan 0.000 0.550 204 W N 3.856 125.183 121.300 0.046 0.000 2.619 204 W HA 0.593 5.253 4.660 -0.001 0.000 0.327 204 W C -0.326 176.266 176.519 0.121 0.000 1.027 204 W CA -0.273 57.142 57.345 0.117 0.000 1.233 204 W CB 1.511 31.024 29.460 0.089 0.000 1.370 204 W HN 0.939 nan 8.180 nan 0.000 0.453 205 A N 5.328 128.355 122.820 0.344 0.000 2.291 205 A HA 0.890 5.209 4.320 -0.001 0.000 0.311 205 A C -1.224 176.718 177.584 0.596 0.000 1.224 205 A CA -0.452 51.774 52.037 0.315 0.000 0.821 205 A CB 0.462 19.465 19.000 0.005 0.000 1.172 205 A HN 0.675 nan 8.150 nan 0.000 0.494 206 L N 1.103 122.626 121.223 0.500 0.000 2.333 206 L HA 0.575 4.915 4.340 -0.001 0.000 0.263 206 L C 0.826 177.852 176.870 0.261 0.000 1.014 206 L CA -0.916 54.145 54.840 0.367 0.000 0.820 206 L CB 1.967 44.187 42.059 0.268 0.000 1.352 206 L HN 0.754 nan 8.230 nan 0.000 0.421 207 S N 0.904 116.644 115.700 0.066 0.000 3.641 207 S HA -0.202 4.267 4.470 -0.001 0.000 0.346 207 S C -0.347 174.308 174.600 0.092 0.000 1.074 207 S CA 0.887 59.105 58.200 0.029 0.000 1.026 207 S CB -1.388 61.854 63.200 0.070 0.000 0.908 207 S HN 0.528 nan 8.310 nan 0.000 0.479 208 F N -0.575 119.433 119.950 0.097 0.000 2.470 208 F HA 0.856 5.382 4.527 -0.001 0.000 0.329 208 F C -0.541 175.451 175.800 0.320 0.000 1.072 208 F CA -1.499 56.524 58.000 0.037 0.000 0.989 208 F CB 0.761 39.559 39.000 -0.337 0.000 1.193 208 F HN 0.074 nan 8.300 nan 0.000 0.481 209 Y N 3.405 123.964 120.300 0.431 0.000 2.482 209 Y HA 0.520 5.070 4.550 -0.001 0.000 0.334 209 Y C -2.916 173.294 175.900 0.517 0.000 1.091 209 Y CA -2.523 55.856 58.100 0.465 0.000 1.027 209 Y CB 2.416 41.063 38.460 0.312 0.000 1.306 209 Y HN 0.539 nan 8.280 nan 0.000 0.446 210 P HA 0.176 nan 4.420 nan 0.000 0.293 210 P C -0.225 177.038 177.300 -0.062 0.000 1.298 210 P CA 0.397 63.039 63.100 -0.762 0.000 0.757 210 P CB 0.927 32.207 31.700 -0.699 0.000 1.262 211 A N -1.239 121.346 122.820 -0.393 0.000 2.167 211 A HA -0.054 4.265 4.320 -0.001 0.000 0.214 211 A C 1.110 178.675 177.584 -0.032 0.000 1.151 211 A CA 0.613 52.417 52.037 -0.388 0.000 0.735 211 A CB -1.099 17.210 19.000 -1.152 0.000 0.802 211 A HN 0.592 nan 8.150 nan 0.000 0.467 212 E N 0.371 120.503 120.200 -0.113 0.000 2.498 212 E HA 0.331 4.681 4.350 -0.001 0.000 0.252 212 E C -0.498 176.074 176.600 -0.047 0.000 1.025 212 E CA 0.534 56.864 56.400 -0.117 0.000 0.938 212 E CB -0.188 29.396 29.700 -0.193 0.000 0.947 212 E HN 0.431 nan 8.360 nan 0.000 0.478 213 I N 3.251 123.784 120.570 -0.062 0.000 2.882 213 I HA 0.321 4.491 4.170 -0.001 0.000 0.298 213 I C -1.498 174.545 176.117 -0.123 0.000 1.462 213 I CA -0.364 60.868 61.300 -0.113 0.000 1.000 213 I CB 2.265 40.077 38.000 -0.313 0.000 1.340 213 I HN 0.478 nan 8.210 nan 0.000 0.462 214 T N 6.697 121.173 114.554 -0.131 0.000 2.937 214 T HA 0.513 4.862 4.350 -0.001 0.000 0.297 214 T C -0.891 173.738 174.700 -0.119 0.000 0.991 214 T CA -0.415 61.620 62.100 -0.107 0.000 0.990 214 T CB 1.239 70.059 68.868 -0.080 0.000 0.991 214 T HN 0.264 nan 8.240 nan 0.000 0.440 215 L N 3.331 124.476 121.223 -0.130 0.000 2.296 215 L HA 0.634 4.974 4.340 -0.001 0.000 0.286 215 L C -0.055 176.735 176.870 -0.134 0.000 1.023 215 L CA -0.674 54.067 54.840 -0.165 0.000 0.812 215 L CB 1.709 43.638 42.059 -0.216 0.000 1.223 215 L HN 0.613 nan 8.230 nan 0.000 0.421 216 T N 0.880 115.361 114.554 -0.123 0.000 2.848 216 T HA 0.337 4.686 4.350 -0.001 0.000 0.285 216 T C -1.079 173.589 174.700 -0.053 0.000 0.995 216 T CA -0.431 61.657 62.100 -0.019 0.000 0.970 216 T CB 1.256 70.183 68.868 0.099 0.000 0.976 216 T HN 0.385 nan 8.240 nan 0.000 0.441 217 W N 2.420 123.734 121.300 0.022 0.000 2.349 217 W HA 0.542 5.202 4.660 -0.001 0.000 0.309 217 W C 0.293 176.796 176.519 -0.026 0.000 1.083 217 W CA -0.494 56.848 57.345 -0.005 0.000 1.224 217 W CB 1.076 30.566 29.460 0.050 0.000 1.256 217 W HN 0.431 nan 8.180 nan 0.000 0.461 218 Q N 2.716 122.681 119.800 0.276 0.000 2.315 218 Q HA 0.289 4.629 4.340 -0.001 0.000 0.273 218 Q C -0.570 175.399 176.000 -0.050 0.000 1.053 218 Q CA -0.972 54.892 55.803 0.102 0.000 0.817 218 Q CB 2.171 31.063 28.738 0.257 0.000 1.326 218 Q HN 0.384 nan 8.270 nan 0.000 0.423 219 R N 3.291 123.648 120.500 -0.238 0.000 2.755 219 R HA 0.102 4.441 4.340 -0.001 0.000 0.268 219 R C -0.906 175.335 176.300 -0.098 0.000 1.295 219 R CA 0.171 56.080 56.100 -0.317 0.000 1.379 219 R CB 0.012 29.912 30.300 -0.668 0.000 1.170 219 R HN 0.777 nan 8.270 nan 0.000 0.584 220 D N 2.142 122.547 120.400 0.008 0.000 2.882 220 D HA -0.217 4.423 4.640 -0.001 0.000 0.229 220 D C 0.669 176.989 176.300 0.033 0.000 1.167 220 D CA 1.668 55.694 54.000 0.044 0.000 0.759 220 D CB -0.789 40.030 40.800 0.031 0.000 1.088 220 D HN 0.922 nan 8.370 nan 0.000 0.425 221 G N -1.781 107.041 108.800 0.035 0.000 2.551 221 G HA2 0.022 3.982 3.960 -0.001 0.000 0.186 221 G HA3 0.022 3.982 3.960 -0.001 0.000 0.186 221 G C 0.212 175.113 174.900 0.002 0.000 1.002 221 G CA 0.561 45.675 45.100 0.022 0.000 0.723 221 G HN 0.775 nan 8.290 nan 0.000 0.481 222 E N 1.329 121.508 120.200 -0.035 0.000 2.366 222 E HA 0.455 4.804 4.350 -0.001 0.000 0.266 222 E C -0.164 176.417 176.600 -0.031 0.000 1.015 222 E CA 0.256 56.621 56.400 -0.059 0.000 0.906 222 E CB -0.090 29.523 29.700 -0.145 0.000 0.979 222 E HN 0.353 nan 8.360 nan 0.000 0.443 223 D N 3.256 123.653 120.400 -0.004 0.000 2.671 223 D HA 0.348 4.988 4.640 -0.001 0.000 0.228 223 D C 1.594 177.913 176.300 0.032 0.000 1.102 223 D CA 0.889 54.904 54.000 0.024 0.000 1.044 223 D CB 0.433 41.247 40.800 0.023 0.000 1.113 223 D HN 0.666 nan 8.370 nan 0.000 0.480 224 Q N 0.183 120.003 119.800 0.033 0.000 2.230 224 Q HA -0.113 4.227 4.340 -0.001 0.000 0.202 224 Q C 2.034 178.110 176.000 0.127 0.000 0.963 224 Q CA 1.170 57.010 55.803 0.061 0.000 0.866 224 Q CB -0.850 27.903 28.738 0.025 0.000 0.931 224 Q HN 0.372 nan 8.270 nan 0.000 0.452 225 T N 0.139 114.788 114.554 0.159 0.000 2.996 225 T HA -0.078 4.272 4.350 -0.001 0.000 0.271 225 T C 2.299 177.060 174.700 0.101 0.000 1.126 225 T CA 1.468 63.666 62.100 0.163 0.000 1.103 225 T CB -0.370 68.574 68.868 0.127 0.000 0.870 225 T HN 0.852 nan 8.240 nan 0.000 0.528 226 Q N 1.344 121.189 119.800 0.075 0.000 2.291 226 Q HA -0.068 4.272 4.340 -0.001 0.000 0.205 226 Q C 1.475 177.506 176.000 0.052 0.000 0.970 226 Q CA 1.196 57.030 55.803 0.051 0.000 0.876 226 Q CB -0.136 28.625 28.738 0.039 0.000 0.935 226 Q HN 0.549 nan 8.270 nan 0.000 0.455 227 D N -0.300 120.140 120.400 0.066 0.000 2.696 227 D HA 0.178 4.818 4.640 -0.001 0.000 0.269 227 D C -0.787 175.559 176.300 0.077 0.000 1.319 227 D CA 0.087 54.121 54.000 0.058 0.000 0.826 227 D CB 0.918 41.746 40.800 0.047 0.000 1.086 227 D HN 0.300 nan 8.370 nan 0.000 0.481 228 T N 0.511 115.132 114.554 0.111 0.000 2.888 228 T HA 0.235 4.584 4.350 -0.001 0.000 0.284 228 T C -0.064 174.717 174.700 0.135 0.000 1.017 228 T CA -0.558 61.645 62.100 0.171 0.000 1.022 228 T CB 2.709 71.765 68.868 0.314 0.000 1.013 228 T HN -0.038 nan 8.240 nan 0.000 0.465 229 E N 2.470 122.769 120.200 0.166 0.000 2.115 229 E HA 0.425 4.774 4.350 -0.001 0.000 0.282 229 E C -1.375 175.258 176.600 0.056 0.000 0.987 229 E CA -0.541 55.928 56.400 0.115 0.000 0.797 229 E CB 0.400 30.206 29.700 0.177 0.000 1.086 229 E HN 0.321 nan 8.360 nan 0.000 0.397 230 L N 4.998 126.164 121.223 -0.096 0.000 2.341 230 L HA 0.354 4.693 4.340 -0.001 0.000 0.278 230 L C -0.486 176.136 176.870 -0.413 0.000 1.005 230 L CA -0.900 53.790 54.840 -0.251 0.000 0.818 230 L CB 1.841 43.810 42.059 -0.149 0.000 1.259 230 L HN 0.387 nan 8.230 nan 0.000 0.418 231 V N -0.715 118.765 119.914 -0.723 0.000 2.617 231 V HA 0.492 4.612 4.120 -0.001 0.000 0.298 231 V C 0.241 176.099 176.094 -0.394 0.000 1.048 231 V CA -0.925 60.991 62.300 -0.640 0.000 0.964 231 V CB 1.194 32.422 31.823 -0.992 0.000 1.004 231 V HN 0.748 nan 8.190 nan 0.000 0.466 232 E N 1.852 121.901 120.200 -0.252 0.000 2.502 232 E HA 0.055 4.405 4.350 -0.001 0.000 0.261 232 E C 0.090 176.616 176.600 -0.123 0.000 0.974 232 E CA 0.292 56.599 56.400 -0.155 0.000 0.936 232 E CB 0.381 30.016 29.700 -0.108 0.000 0.926 232 E HN 0.846 nan 8.360 nan 0.000 0.459 233 T N 4.432 118.949 114.554 -0.061 0.000 2.867 233 T HA 0.038 4.387 4.350 -0.001 0.000 0.297 233 T C 0.301 175.042 174.700 0.068 0.000 0.989 233 T CA 0.213 62.334 62.100 0.034 0.000 1.159 233 T CB 0.037 68.950 68.868 0.074 0.000 0.928 233 T HN 0.379 nan 8.240 nan 0.000 0.538 234 R N 4.027 124.585 120.500 0.097 0.000 2.732 234 R HA 0.593 4.932 4.340 -0.001 0.000 0.278 234 R C -3.061 173.321 176.300 0.137 0.000 0.976 234 R CA -2.481 53.680 56.100 0.101 0.000 0.963 234 R CB 1.119 31.439 30.300 0.034 0.000 1.150 234 R HN 0.273 nan 8.270 nan 0.000 0.478 235 P HA 0.070 nan 4.420 nan 0.000 0.276 235 P C -0.260 176.913 177.300 -0.211 0.000 1.230 235 P CA -0.112 62.853 63.100 -0.226 0.000 0.776 235 P CB 1.744 33.358 31.700 -0.143 0.000 0.888 236 A N 3.040 125.671 122.820 -0.316 0.000 1.935 236 A HA 0.349 4.669 4.320 -0.001 0.000 0.214 236 A C 1.610 179.103 177.584 -0.152 0.000 1.178 236 A CA 1.419 53.347 52.037 -0.182 0.000 0.640 236 A CB -1.062 17.829 19.000 -0.183 0.000 0.825 236 A HN 0.678 nan 8.150 nan 0.000 0.447 237 G N -0.348 108.333 108.800 -0.198 0.000 2.205 237 G HA2 -0.154 3.805 3.960 -0.001 0.000 0.180 237 G HA3 -0.154 3.805 3.960 -0.001 0.000 0.180 237 G C 0.007 174.829 174.900 -0.130 0.000 1.004 237 G CA 0.679 45.696 45.100 -0.139 0.000 0.670 237 G HN 0.828 nan 8.290 nan 0.000 0.496 238 D N -0.817 119.489 120.400 -0.156 0.000 2.650 238 D HA 0.464 5.104 4.640 -0.001 0.000 0.265 238 D C 1.498 177.710 176.300 -0.146 0.000 1.339 238 D CA 0.321 54.248 54.000 -0.122 0.000 0.816 238 D CB -0.184 40.560 40.800 -0.093 0.000 1.091 238 D HN 1.468 nan 8.370 nan 0.000 0.483 239 G N 0.106 108.781 108.800 -0.208 0.000 2.195 239 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.246 239 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.246 239 G C 0.462 175.201 174.900 -0.269 0.000 0.984 239 G CA 0.441 45.414 45.100 -0.212 0.000 0.633 239 G HN 0.867 nan 8.290 nan 0.000 0.525 240 T N -1.449 112.892 114.554 -0.354 0.000 2.949 240 T HA 0.818 5.167 4.350 -0.001 0.000 0.287 240 T C -0.341 173.919 174.700 -0.733 0.000 1.034 240 T CA -0.895 61.026 62.100 -0.299 0.000 1.018 240 T CB 2.296 71.081 68.868 -0.138 0.000 1.135 240 T HN 0.418 nan 8.240 nan 0.000 0.532 241 F N -0.147 119.539 119.950 -0.440 0.000 2.579 241 F HA 0.636 5.163 4.527 -0.001 0.000 0.324 241 F C 0.408 175.631 175.800 -0.962 0.000 1.058 241 F CA -0.984 56.627 58.000 -0.649 0.000 0.944 241 F CB 2.255 40.875 39.000 -0.634 0.000 1.245 241 F HN 0.562 nan 8.300 nan 0.000 0.477 242 Q N 1.126 120.790 119.800 -0.227 0.000 2.433 242 Q HA 0.695 5.035 4.340 -0.001 0.000 0.279 242 Q C -1.295 174.857 176.000 0.253 0.000 1.105 242 Q CA -1.302 54.550 55.803 0.082 0.000 0.815 242 Q CB 3.688 32.530 28.738 0.173 0.000 1.403 242 Q HN 0.566 nan 8.270 nan 0.000 0.435 243 K N 1.318 121.922 120.400 0.340 0.000 2.610 243 K HA 0.451 4.771 4.320 -0.001 0.000 0.278 243 K C -2.119 174.450 176.600 -0.051 0.000 0.964 243 K CA -0.589 55.746 56.287 0.079 0.000 0.859 243 K CB 1.825 34.421 32.500 0.160 0.000 1.434 243 K HN 0.807 nan 8.250 nan 0.000 0.410 244 W N 0.859 121.943 121.300 -0.360 0.000 3.146 244 W HA 0.789 5.449 4.660 -0.000 0.000 0.319 244 W C -2.134 174.152 176.519 -0.389 0.000 1.258 244 W CA -0.965 56.017 57.345 -0.606 0.000 1.189 244 W CB 1.207 29.809 29.460 -1.429 0.000 1.412 244 W HN 0.721 nan 8.180 nan 0.000 0.567 245 A N 1.374 124.325 122.820 0.218 0.000 2.449 245 A HA 0.948 5.268 4.320 -0.001 0.000 0.302 245 A C -1.483 176.421 177.584 0.534 0.000 1.048 245 A CA -0.349 51.866 52.037 0.297 0.000 0.708 245 A CB 1.497 20.502 19.000 0.008 0.000 1.274 245 A HN 1.569 nan 8.150 nan 0.000 0.410 246 A N 0.628 123.816 122.820 0.613 0.000 2.539 246 A HA 0.854 5.173 4.320 -0.001 0.000 0.296 246 A C -0.774 176.947 177.584 0.229 0.000 1.073 246 A CA -0.185 52.138 52.037 0.477 0.000 0.700 246 A CB 1.501 20.602 19.000 0.168 0.000 1.296 246 A HN 2.172 nan 8.150 nan 0.000 0.405 247 V N -0.464 119.390 119.914 -0.101 0.000 2.789 247 V HA 0.766 4.886 4.120 -0.001 0.000 0.311 247 V C 0.006 175.947 176.094 -0.255 0.000 1.073 247 V CA -0.808 61.364 62.300 -0.213 0.000 0.921 247 V CB 1.193 32.784 31.823 -0.387 0.000 1.009 247 V HN 1.418 nan 8.190 nan 0.000 0.426 248 V N 1.452 121.260 119.914 -0.176 0.000 2.370 248 V HA 0.600 4.719 4.120 -0.001 0.000 0.257 248 V C 0.042 175.989 176.094 -0.245 0.000 1.064 248 V CA -0.266 61.921 62.300 -0.188 0.000 0.975 248 V CB 0.284 32.027 31.823 -0.135 0.000 1.067 248 V HN 0.665 nan 8.190 nan 0.000 0.485 249 V N 6.406 126.114 119.914 -0.342 0.000 2.398 249 V HA 0.393 4.512 4.120 -0.001 0.000 0.286 249 V C -2.155 173.775 176.094 -0.275 0.000 1.026 249 V CA -2.110 59.926 62.300 -0.440 0.000 0.868 249 V CB 1.588 32.919 31.823 -0.820 0.000 0.982 249 V HN 0.678 nan 8.190 nan 0.000 0.443 250 P HA 0.036 nan 4.420 nan 0.000 0.258 250 P C 0.073 177.335 177.300 -0.063 0.000 1.187 250 P CA 0.402 63.458 63.100 -0.073 0.000 0.767 250 P CB 0.218 31.912 31.700 -0.009 0.000 0.770 251 S N 3.257 118.938 115.700 -0.032 0.000 3.074 251 S HA 0.151 4.620 4.470 -0.001 0.000 0.359 251 S C 1.527 176.125 174.600 -0.003 0.000 1.207 251 S CA 1.349 59.543 58.200 -0.011 0.000 1.061 251 S CB -0.670 62.538 63.200 0.013 0.000 0.769 251 S HN 0.875 nan 8.310 nan 0.000 0.512 252 G N 3.595 112.392 108.800 -0.004 0.000 2.905 252 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.199 252 G HA3 -0.201 3.759 3.960 -0.001 0.000 0.199 252 G C 0.624 175.534 174.900 0.017 0.000 1.370 252 G CA 0.018 45.122 45.100 0.006 0.000 0.966 252 G HN 0.552 nan 8.290 nan 0.000 0.522 253 Q N 1.683 121.489 119.800 0.011 0.000 2.436 253 Q HA 0.186 4.526 4.340 -0.001 0.000 0.209 253 Q C 2.207 178.239 176.000 0.054 0.000 0.965 253 Q CA 1.544 57.386 55.803 0.065 0.000 0.910 253 Q CB -0.203 28.603 28.738 0.113 0.000 0.980 253 Q HN 0.893 nan 8.270 nan 0.000 0.491 254 E N 0.760 120.923 120.200 -0.061 0.000 2.219 254 E HA -0.339 4.011 4.350 -0.001 0.000 0.198 254 E C 1.440 178.166 176.600 0.210 0.000 0.998 254 E CA 1.487 57.858 56.400 -0.048 0.000 0.818 254 E CB -0.241 29.498 29.700 0.064 0.000 0.741 254 E HN 0.635 nan 8.360 nan 0.000 0.477 255 Q N -0.098 119.802 119.800 0.167 0.000 2.435 255 Q HA 0.054 4.394 4.340 -0.001 0.000 0.207 255 Q C 2.156 178.270 176.000 0.190 0.000 0.956 255 Q CA 1.368 57.266 55.803 0.157 0.000 0.917 255 Q CB -0.321 28.433 28.738 0.027 0.000 0.997 255 Q HN 0.328 nan 8.270 nan 0.000 0.497 256 R N 0.166 120.802 120.500 0.226 0.000 2.246 256 R HA 0.135 4.474 4.340 -0.001 0.000 0.199 256 R C -0.287 176.161 176.300 0.246 0.000 0.984 256 R CA 0.459 56.684 56.100 0.208 0.000 1.015 256 R CB -0.699 29.706 30.300 0.176 0.000 0.930 256 R HN 0.310 nan 8.270 nan 0.000 0.475 257 Y N 1.357 121.698 120.300 0.068 0.000 2.319 257 Y HA 0.413 4.963 4.550 -0.000 0.000 0.328 257 Y C 0.884 176.904 175.900 0.200 0.000 1.133 257 Y CA -0.080 58.054 58.100 0.056 0.000 1.265 257 Y CB 1.643 40.010 38.460 -0.154 0.000 1.218 257 Y HN 0.258 nan 8.280 nan 0.000 0.508 258 T N -0.104 114.660 114.554 0.350 0.000 2.912 258 T HA 0.459 4.808 4.350 -0.001 0.000 0.299 258 T C -0.832 173.952 174.700 0.140 0.000 1.052 258 T CA -0.944 61.321 62.100 0.275 0.000 0.996 258 T CB 1.034 69.942 68.868 0.067 0.000 1.070 258 T HN 0.760 nan 8.240 nan 0.000 0.465 259 c N 3.600 122.129 118.600 -0.118 0.000 2.370 259 c HA 0.656 5.226 4.570 -0.001 0.000 0.354 259 c C -0.531 173.228 174.090 -0.551 0.000 1.218 259 c CA -0.325 55.604 56.329 -0.668 0.000 2.154 259 c CB -0.473 41.403 42.510 -1.057 0.000 2.391 259 c HN 0.989 nan 8.230 nan 0.000 0.540 260 H N 3.864 122.809 119.070 -0.208 0.000 2.539 260 H HA 0.463 5.019 4.556 -0.000 0.000 0.332 260 H C -0.620 174.615 175.328 -0.156 0.000 1.031 260 H CA -0.235 55.738 56.048 -0.124 0.000 1.206 260 H CB 1.543 31.263 29.762 -0.070 0.000 1.446 260 H HN 0.516 nan 8.280 nan 0.000 0.496 261 V N 4.195 124.106 119.914 -0.004 0.000 2.398 261 V HA 0.175 4.295 4.120 -0.001 0.000 0.286 261 V C 0.256 176.326 176.094 -0.041 0.000 1.026 261 V CA -0.630 61.630 62.300 -0.066 0.000 0.868 261 V CB 1.829 33.605 31.823 -0.078 0.000 0.982 261 V HN 0.635 nan 8.190 nan 0.000 0.443 262 Q N 5.238 124.998 119.800 -0.067 0.000 2.327 262 Q HA 0.416 4.756 4.340 -0.001 0.000 0.270 262 Q C -1.665 174.317 176.000 -0.029 0.000 1.022 262 Q CA -0.382 55.392 55.803 -0.048 0.000 0.773 262 Q CB 1.386 30.087 28.738 -0.062 0.000 1.251 262 Q HN 0.961 nan 8.270 nan 0.000 0.457 263 H N 2.645 121.641 119.070 -0.123 0.000 3.079 263 H HA 0.076 4.632 4.556 -0.001 0.000 0.356 263 H C -0.036 175.254 175.328 -0.064 0.000 1.221 263 H CA -0.002 55.971 56.048 -0.125 0.000 1.185 263 H CB 1.643 31.302 29.762 -0.172 0.000 1.882 263 H HN 0.833 nan 8.280 nan 0.000 0.543 264 E N 1.683 121.594 120.200 -0.482 0.000 2.515 264 E HA -0.005 4.345 4.350 -0.001 0.000 0.201 264 E C 0.835 177.414 176.600 -0.034 0.000 1.071 264 E CA 0.806 57.064 56.400 -0.237 0.000 0.880 264 E CB 0.061 29.590 29.700 -0.285 0.000 0.828 264 E HN 0.597 nan 8.360 nan 0.000 0.540 265 G N 1.104 110.021 108.800 0.195 0.000 3.337 265 G HA2 0.256 4.215 3.960 -0.001 0.000 0.246 265 G HA3 0.256 4.215 3.960 -0.001 0.000 0.246 265 G C 0.105 175.106 174.900 0.167 0.000 1.131 265 G CA -0.389 44.861 45.100 0.250 0.000 0.773 265 G HN 0.075 nan 8.290 nan 0.000 0.544 266 L N 0.381 121.677 121.223 0.122 0.000 2.372 266 L HA 0.340 4.679 4.340 -0.001 0.000 0.274 266 L C -1.644 175.250 176.870 0.040 0.000 0.988 266 L CA -1.824 53.061 54.840 0.074 0.000 0.833 266 L CB 2.496 44.595 42.059 0.067 0.000 1.236 266 L HN -0.114 nan 8.230 nan 0.000 0.410 267 P HA -0.102 nan 4.420 nan 0.000 0.213 267 P C -0.461 176.845 177.300 0.011 0.000 1.170 267 P CA 1.346 64.458 63.100 0.020 0.000 0.902 267 P CB 0.251 31.965 31.700 0.022 0.000 0.789 268 K N -0.670 119.738 120.400 0.014 0.000 2.221 268 K HA 0.398 4.717 4.320 -0.001 0.000 0.258 268 K C -2.621 173.985 176.600 0.011 0.000 0.944 268 K CA -2.277 54.015 56.287 0.008 0.000 0.823 268 K CB 0.960 33.467 32.500 0.012 0.000 1.113 268 K HN -0.158 nan 8.250 nan 0.000 0.431 269 P HA -0.050 nan 4.420 nan 0.000 0.258 269 P C -0.622 176.698 177.300 0.033 0.000 1.187 269 P CA 0.228 63.329 63.100 0.002 0.000 0.767 269 P CB 0.307 31.988 31.700 -0.032 0.000 0.770 270 L N 3.244 124.491 121.223 0.039 0.000 2.485 270 L HA 0.127 4.467 4.340 -0.001 0.000 0.275 270 L C 0.708 177.638 176.870 0.100 0.000 1.207 270 L CA 0.791 55.664 54.840 0.054 0.000 0.855 270 L CB 0.216 42.294 42.059 0.032 0.000 1.114 270 L HN 0.320 nan 8.230 nan 0.000 0.485 271 T N 4.582 119.200 114.554 0.108 0.000 2.892 271 T HA 0.454 4.803 4.350 -0.001 0.000 0.311 271 T C -0.252 174.491 174.700 0.070 0.000 1.033 271 T CA -0.453 61.724 62.100 0.129 0.000 0.991 271 T CB 0.616 69.609 68.868 0.208 0.000 0.981 271 T HN 0.271 nan 8.240 nan 0.000 0.457 272 L N 4.297 125.537 121.223 0.029 0.000 2.275 272 L HA 0.580 4.920 4.340 -0.001 0.000 0.288 272 L C 0.300 177.259 176.870 0.149 0.000 1.046 272 L CA -0.959 53.928 54.840 0.078 0.000 0.805 272 L CB 0.987 43.080 42.059 0.057 0.000 1.193 272 L HN 0.432 nan 8.230 nan 0.000 0.426 273 R N 2.142 122.753 120.500 0.186 0.000 2.536 273 R HA 0.423 4.763 4.340 -0.001 0.000 0.279 273 R C -0.638 175.889 176.300 0.379 0.000 1.001 273 R CA -0.378 55.868 56.100 0.244 0.000 1.027 273 R CB 1.479 31.880 30.300 0.169 0.000 1.096 273 R HN 0.612 nan 8.270 nan 0.000 0.502 274 W N 0.000 121.371 121.300 0.118 0.000 2.388 274 W HA 0.000 4.659 4.660 -0.001 0.000 0.303 274 W CA 0.000 57.401 57.345 0.094 0.000 1.226 274 W CB 0.000 29.519 29.460 0.098 0.000 1.126 274 W HN 0.000 nan 8.180 nan 0.000 0.535