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 2av1_1_D DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFFT SVSRPGRGEP RFIAVGYVDD TQFVRFDSDA ASQRMEPRAP DATA SEQUENCE WIEQEGPEYW DGQTRAVKAH 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 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.783 174.900 -0.195 0.000 0.946 1 G CA 0.000 45.054 45.100 -0.077 0.000 0.502 2 S N -0.197 115.343 115.700 -0.267 0.000 2.632 2 S HA 0.691 5.161 4.470 -0.000 0.000 0.267 2 S C -0.525 173.734 174.600 -0.569 0.000 1.276 2 S CA -0.395 57.654 58.200 -0.252 0.000 0.998 2 S CB 0.498 63.621 63.200 -0.129 0.000 0.953 2 S HN 0.516 nan 8.310 nan 0.000 0.547 3 H N -0.110 118.955 119.070 -0.009 0.000 2.980 3 H HA 0.609 5.165 4.556 -0.000 0.000 0.367 3 H C -0.696 174.621 175.328 -0.018 0.000 1.206 3 H CA -0.654 55.368 56.048 -0.043 0.000 1.126 3 H CB 1.907 31.581 29.762 -0.148 0.000 1.838 3 H HN 0.698 nan 8.280 nan 0.000 0.552 4 S N 0.993 116.772 115.700 0.132 0.000 2.579 4 S HA 0.627 5.097 4.470 -0.000 0.000 0.272 4 S C -0.772 173.920 174.600 0.153 0.000 1.141 4 S CA -0.975 57.300 58.200 0.125 0.000 0.843 4 S CB 2.855 66.118 63.200 0.106 0.000 1.122 4 S HN 0.608 nan 8.310 nan 0.000 0.468 5 M N 1.878 121.584 119.600 0.176 0.000 2.395 5 M HA 0.663 5.143 4.480 -0.000 0.000 0.307 5 M C -1.636 174.765 176.300 0.167 0.000 1.091 5 M CA -0.365 55.061 55.300 0.209 0.000 0.919 5 M CB 1.568 34.323 32.600 0.258 0.000 1.662 5 M HN 0.807 nan 8.290 nan 0.000 0.440 6 R N 3.424 123.971 120.500 0.079 0.000 2.584 6 R HA 0.409 4.749 4.340 -0.000 0.000 0.276 6 R C -2.148 173.940 176.300 -0.354 0.000 1.046 6 R CA -0.628 55.388 56.100 -0.139 0.000 0.906 6 R CB 1.875 31.976 30.300 -0.332 0.000 1.215 6 R HN 0.704 nan 8.270 nan 0.000 0.449 7 Y N 1.391 121.457 120.300 -0.391 0.000 2.360 7 Y HA 0.520 5.070 4.550 0.000 0.000 0.337 7 Y C -0.219 175.146 175.900 -0.892 0.000 1.039 7 Y CA -0.461 57.277 58.100 -0.603 0.000 1.109 7 Y CB 1.445 39.473 38.460 -0.720 0.000 1.201 7 Y HN 0.381 nan 8.280 nan 0.000 0.458 8 F N 3.473 123.076 119.950 -0.578 0.000 2.518 8 F HA 0.581 5.108 4.527 -0.000 0.000 0.323 8 F C -1.223 174.188 175.800 -0.648 0.000 1.129 8 F CA -1.005 56.769 58.000 -0.377 0.000 0.920 8 F CB 1.263 40.164 39.000 -0.165 0.000 1.160 8 F HN 0.207 nan 8.300 nan 0.000 0.440 9 F N 0.782 120.791 119.950 0.097 0.000 2.529 9 F HA 0.627 5.154 4.527 0.000 0.000 0.320 9 F C -0.151 175.722 175.800 0.121 0.000 1.118 9 F CA -0.851 57.144 58.000 -0.008 0.000 0.915 9 F CB 2.400 41.420 39.000 0.034 0.000 1.161 9 F HN 0.212 nan 8.300 nan 0.000 0.445 10 T N 1.576 116.227 114.554 0.161 0.000 2.841 10 T HA 0.495 4.845 4.350 -0.000 0.000 0.285 10 T C -0.747 174.116 174.700 0.272 0.000 0.991 10 T CA -0.737 61.487 62.100 0.206 0.000 0.966 10 T CB 1.652 70.574 68.868 0.090 0.000 0.962 10 T HN 0.470 nan 8.240 nan 0.000 0.438 11 S N 2.035 117.952 115.700 0.362 0.000 2.502 11 S HA 0.694 5.164 4.470 -0.000 0.000 0.304 11 S C -0.613 174.115 174.600 0.214 0.000 1.097 11 S CA -0.602 57.820 58.200 0.371 0.000 1.045 11 S CB 1.053 64.536 63.200 0.472 0.000 1.019 11 S HN 0.504 nan 8.310 nan 0.000 0.481 12 V N 3.785 123.806 119.914 0.178 0.000 2.444 12 V HA 0.472 4.592 4.120 -0.000 0.000 0.294 12 V C 0.152 176.315 176.094 0.115 0.000 1.022 12 V CA -0.942 61.431 62.300 0.122 0.000 0.850 12 V CB 1.764 33.634 31.823 0.079 0.000 0.992 12 V HN 0.953 nan 8.190 nan 0.000 0.426 13 S N 5.034 120.802 115.700 0.113 0.000 2.565 13 S HA 0.545 5.015 4.470 -0.000 0.000 0.276 13 S C 0.006 174.644 174.600 0.063 0.000 1.326 13 S CA -0.754 57.505 58.200 0.100 0.000 1.045 13 S CB 0.535 63.811 63.200 0.126 0.000 0.918 13 S HN 0.825 nan 8.310 nan 0.000 0.505 14 R N 0.813 121.347 120.500 0.056 0.000 2.547 14 R HA 0.387 4.727 4.340 -0.000 0.000 0.280 14 R C -3.318 173.002 176.300 0.033 0.000 1.630 14 R CA -1.831 54.290 56.100 0.035 0.000 1.470 14 R CB 0.179 30.498 30.300 0.032 0.000 1.178 14 R HN 0.353 nan 8.270 nan 0.000 0.591 15 P HA 0.036 nan 4.420 nan 0.000 0.267 15 P C 0.923 178.236 177.300 0.022 0.000 1.205 15 P CA 1.085 64.204 63.100 0.032 0.000 0.765 15 P CB 1.034 32.756 31.700 0.035 0.000 0.828 16 G N 3.466 112.279 108.800 0.021 0.000 2.253 16 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.251 16 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.251 16 G C 0.787 175.697 174.900 0.016 0.000 0.998 16 G CA -0.220 44.890 45.100 0.016 0.000 0.621 16 G HN 0.571 nan 8.290 nan 0.000 0.524 17 R N 0.547 121.058 120.500 0.019 0.000 2.613 17 R HA 0.499 4.839 4.340 -0.000 0.000 0.361 17 R C 1.206 177.520 176.300 0.024 0.000 1.072 17 R CA 0.543 56.654 56.100 0.018 0.000 1.089 17 R CB 0.708 31.017 30.300 0.016 0.000 1.343 17 R HN 1.477 nan 8.270 nan 0.000 0.571 18 G N 1.320 110.136 108.800 0.026 0.000 2.451 18 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.208 18 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.208 18 G C -0.905 174.018 174.900 0.040 0.000 1.248 18 G CA -0.876 44.242 45.100 0.030 0.000 0.989 18 G HN 0.107 nan 8.290 nan 0.000 0.559 19 E N 1.985 122.213 120.200 0.046 0.000 2.392 19 E HA 0.365 4.715 4.350 -0.000 0.000 0.259 19 E C -1.829 174.818 176.600 0.078 0.000 1.108 19 E CA -0.975 55.460 56.400 0.058 0.000 0.916 19 E CB 0.479 30.215 29.700 0.061 0.000 0.989 19 E HN 0.423 nan 8.360 nan 0.000 0.432 20 P HA 0.083 nan 4.420 nan 0.000 0.271 20 P C -0.188 177.209 177.300 0.162 0.000 1.218 20 P CA -0.208 62.967 63.100 0.125 0.000 0.780 20 P CB 0.557 32.344 31.700 0.145 0.000 0.901 21 R N 2.332 122.927 120.500 0.157 0.000 2.389 21 R HA 0.350 4.690 4.340 -0.000 0.000 0.295 21 R C -1.137 175.336 176.300 0.288 0.000 1.075 21 R CA -0.057 56.149 56.100 0.177 0.000 1.005 21 R CB -0.478 29.889 30.300 0.110 0.000 0.987 21 R HN 0.437 nan 8.270 nan 0.000 0.452 22 F N 5.965 126.013 119.950 0.162 0.000 2.493 22 F HA 0.561 5.088 4.527 0.000 0.000 0.329 22 F C -1.272 174.667 175.800 0.231 0.000 1.126 22 F CA -0.917 57.224 58.000 0.234 0.000 0.937 22 F CB 1.036 40.205 39.000 0.282 0.000 1.146 22 F HN 0.409 nan 8.300 nan 0.000 0.442 23 I N 5.780 126.150 120.570 -0.334 0.000 2.466 23 I HA 0.657 4.827 4.170 -0.000 0.000 0.289 23 I C -0.813 175.000 176.117 -0.507 0.000 1.026 23 I CA -0.787 60.342 61.300 -0.286 0.000 1.078 23 I CB 1.856 39.780 38.000 -0.127 0.000 1.249 23 I HN 0.780 nan 8.210 nan 0.000 0.429 24 A N 6.437 129.042 122.820 -0.359 0.000 2.355 24 A HA 0.894 5.214 4.320 -0.000 0.000 0.317 24 A C -0.867 176.584 177.584 -0.222 0.000 1.094 24 A CA -0.568 51.251 52.037 -0.363 0.000 0.764 24 A CB 1.704 20.630 19.000 -0.124 0.000 1.230 24 A HN 0.593 nan 8.150 nan 0.000 0.448 25 V N -0.289 119.469 119.914 -0.259 0.000 2.760 25 V HA 0.957 5.077 4.120 -0.000 0.000 0.309 25 V C 0.025 176.025 176.094 -0.155 0.000 1.077 25 V CA -0.067 62.124 62.300 -0.181 0.000 0.910 25 V CB 1.420 33.168 31.823 -0.126 0.000 1.008 25 V HN 1.465 nan 8.190 nan 0.000 0.424 26 G N 2.487 111.055 108.800 -0.387 0.000 2.416 26 G HA2 0.701 4.661 3.960 -0.000 0.000 0.329 26 G HA3 0.701 4.661 3.960 -0.000 0.000 0.329 26 G C -1.852 172.800 174.900 -0.414 0.000 1.173 26 G CA -0.651 44.058 45.100 -0.652 0.000 0.929 26 G HN 0.715 nan 8.290 nan 0.000 0.475 27 Y N 0.236 120.587 120.300 0.086 0.000 2.499 27 Y HA 0.532 5.082 4.550 -0.000 0.000 0.347 27 Y C -0.154 176.015 175.900 0.448 0.000 0.987 27 Y CA -0.730 57.591 58.100 0.368 0.000 1.044 27 Y CB 2.954 41.593 38.460 0.299 0.000 1.245 27 Y HN 0.378 nan 8.280 nan 0.000 0.461 28 V N 4.136 124.388 119.914 0.564 0.000 2.409 28 V HA 0.289 4.409 4.120 -0.000 0.000 0.291 28 V C -0.278 176.031 176.094 0.359 0.000 1.020 28 V CA -0.790 61.698 62.300 0.312 0.000 0.848 28 V CB 1.036 32.903 31.823 0.072 0.000 0.990 28 V HN 0.994 nan 8.190 nan 0.000 0.430 29 D N 3.264 123.832 120.400 0.280 0.000 3.740 29 D HA -0.245 4.395 4.640 -0.000 0.000 0.147 29 D C 0.515 176.986 176.300 0.285 0.000 0.885 29 D CA 1.866 56.007 54.000 0.235 0.000 1.051 29 D CB -0.290 40.656 40.800 0.244 0.000 0.480 29 D HN 0.723 nan 8.370 nan 0.000 0.469 30 D N 0.680 121.281 120.400 0.335 0.000 2.388 30 D HA 0.125 4.765 4.640 -0.000 0.000 0.221 30 D C -0.218 176.493 176.300 0.685 0.000 1.133 30 D CA 0.380 54.619 54.000 0.398 0.000 0.831 30 D CB 0.287 41.227 40.800 0.234 0.000 0.962 30 D HN 0.048 nan 8.370 nan 0.000 0.502 31 T N 1.103 116.060 114.554 0.673 0.000 2.772 31 T HA 0.150 4.500 4.350 -0.000 0.000 0.288 31 T C 0.060 174.950 174.700 0.317 0.000 0.994 31 T CA -0.497 61.912 62.100 0.516 0.000 0.951 31 T CB 2.361 71.530 68.868 0.501 0.000 0.933 31 T HN -0.027 nan 8.240 nan 0.000 0.447 32 Q N 2.450 122.189 119.800 -0.102 0.000 2.337 32 Q HA 0.231 4.571 4.340 -0.000 0.000 0.270 32 Q C -0.037 175.844 176.000 -0.198 0.000 1.002 32 Q CA 0.098 55.528 55.803 -0.622 0.000 0.888 32 Q CB 0.309 28.620 28.738 -0.711 0.000 1.222 32 Q HN 0.829 nan 8.270 nan 0.000 0.400 33 F N 2.192 121.912 119.950 -0.384 0.000 2.834 33 F HA 0.316 4.843 4.527 0.000 0.000 0.332 33 F C -0.571 175.069 175.800 -0.267 0.000 1.056 33 F CA -0.414 57.325 58.000 -0.435 0.000 1.178 33 F CB 0.361 38.991 39.000 -0.617 0.000 1.037 33 F HN 0.189 nan 8.300 nan 0.000 0.580 34 V N 0.473 119.999 119.914 -0.647 0.000 3.114 34 V HA 0.862 4.982 4.120 -0.000 0.000 0.308 34 V C -0.909 175.034 176.094 -0.251 0.000 1.168 34 V CA -1.231 60.879 62.300 -0.316 0.000 1.015 34 V CB 1.886 33.568 31.823 -0.234 0.000 1.050 34 V HN 0.564 nan 8.190 nan 0.000 0.433 35 R N 1.420 121.868 120.500 -0.087 0.000 2.710 35 R HA 0.845 5.185 4.340 -0.000 0.000 0.270 35 R C -2.165 174.190 176.300 0.091 0.000 1.021 35 R CA -0.658 55.406 56.100 -0.061 0.000 0.889 35 R CB 2.081 32.310 30.300 -0.117 0.000 1.243 35 R HN 0.857 nan 8.270 nan 0.000 0.464 36 F N 1.349 121.271 119.950 -0.047 0.000 2.561 36 F HA 0.462 4.989 4.527 -0.000 0.000 0.313 36 F C -1.672 174.138 175.800 0.016 0.000 1.126 36 F CA -0.667 57.349 58.000 0.026 0.000 0.918 36 F CB 2.376 41.453 39.000 0.127 0.000 1.199 36 F HN 0.746 nan 8.300 nan 0.000 0.444 37 D N 2.552 122.564 120.400 -0.647 0.000 2.593 37 D HA 0.213 4.853 4.640 -0.000 0.000 0.251 37 D C 0.543 176.502 176.300 -0.567 0.000 1.140 37 D CA -0.092 53.675 54.000 -0.388 0.000 0.855 37 D CB 2.088 42.742 40.800 -0.244 0.000 1.267 37 D HN 0.495 nan 8.370 nan 0.000 0.532 38 S N 2.511 118.144 115.700 -0.111 0.000 2.442 38 S HA -0.159 4.311 4.470 -0.000 0.000 0.236 38 S C 0.868 175.452 174.600 -0.027 0.000 1.007 38 S CA 0.836 59.069 58.200 0.054 0.000 0.965 38 S CB 0.003 63.404 63.200 0.335 0.000 0.773 38 S HN 0.414 nan 8.310 nan 0.000 0.504 39 D N 1.826 122.195 120.400 -0.052 0.000 2.339 39 D HA 0.470 5.110 4.640 -0.000 0.000 0.217 39 D C 0.716 176.967 176.300 -0.083 0.000 1.050 39 D CA 0.468 54.442 54.000 -0.043 0.000 0.856 39 D CB 0.273 41.062 40.800 -0.019 0.000 0.922 39 D HN 0.604 nan 8.370 nan 0.000 0.518 40 A N 0.222 122.950 122.820 -0.152 0.000 2.287 40 A HA 0.621 4.941 4.320 -0.000 0.000 0.273 40 A C 1.494 179.008 177.584 -0.115 0.000 1.091 40 A CA 0.149 52.099 52.037 -0.144 0.000 0.817 40 A CB 0.736 19.619 19.000 -0.194 0.000 1.069 40 A HN 0.113 nan 8.150 nan 0.000 0.492 41 A N 0.297 123.065 122.820 -0.086 0.000 1.968 41 A HA 0.004 4.324 4.320 -0.000 0.000 0.217 41 A C 2.342 179.895 177.584 -0.051 0.000 1.169 41 A CA 2.069 54.072 52.037 -0.057 0.000 0.638 41 A CB -0.992 17.981 19.000 -0.045 0.000 0.812 41 A HN 1.620 nan 8.150 nan 0.000 0.446 42 S N -1.581 114.076 115.700 -0.071 0.000 2.402 42 S HA -0.163 4.307 4.470 -0.000 0.000 0.229 42 S C 0.875 175.476 174.600 0.002 0.000 1.021 42 S CA 1.158 59.332 58.200 -0.044 0.000 0.974 42 S CB -0.310 62.852 63.200 -0.064 0.000 0.800 42 S HN 0.516 nan 8.310 nan 0.000 0.484 43 Q N 0.357 120.149 119.800 -0.013 0.000 2.457 43 Q HA -0.140 4.200 4.340 -0.000 0.000 0.283 43 Q C -0.461 175.755 176.000 0.360 0.000 1.234 43 Q CA 1.010 56.900 55.803 0.146 0.000 0.877 43 Q CB -1.607 27.227 28.738 0.159 0.000 1.250 43 Q HN 0.751 nan 8.270 nan 0.000 0.481 44 R N -0.623 120.054 120.500 0.294 0.000 2.771 44 R HA 0.554 4.894 4.340 -0.000 0.000 0.274 44 R C -0.076 176.475 176.300 0.419 0.000 0.987 44 R CA -1.197 55.095 56.100 0.319 0.000 0.908 44 R CB 1.129 31.508 30.300 0.131 0.000 1.213 44 R HN 0.123 nan 8.270 nan 0.000 0.468 45 M N 1.684 121.529 119.600 0.408 0.000 2.239 45 M HA 0.097 4.577 4.480 -0.000 0.000 0.348 45 M C -0.770 175.661 176.300 0.218 0.000 1.239 45 M CA 1.211 56.742 55.300 0.385 0.000 1.114 45 M CB 0.447 33.265 32.600 0.362 0.000 1.641 45 M HN 0.398 nan 8.290 nan 0.000 0.453 46 E N 5.986 126.232 120.200 0.078 0.000 2.293 46 E HA 0.495 4.845 4.350 -0.000 0.000 0.270 46 E C -2.574 173.906 176.600 -0.199 0.000 0.879 46 E CA -2.140 54.129 56.400 -0.218 0.000 0.756 46 E CB 1.698 31.301 29.700 -0.162 0.000 1.208 46 E HN 0.474 nan 8.360 nan 0.000 0.428 47 P HA 0.123 nan 4.420 nan 0.000 0.271 47 P C -0.169 177.035 177.300 -0.159 0.000 1.218 47 P CA -0.247 62.777 63.100 -0.127 0.000 0.780 47 P CB 0.960 32.539 31.700 -0.201 0.000 0.901 48 R N 0.387 120.785 120.500 -0.170 0.000 2.541 48 R HA 0.457 4.797 4.340 -0.000 0.000 0.332 48 R C -0.004 176.148 176.300 -0.247 0.000 0.951 48 R CA -0.238 55.740 56.100 -0.203 0.000 1.136 48 R CB 0.683 30.853 30.300 -0.217 0.000 1.449 48 R HN 0.545 nan 8.270 nan 0.000 0.531 49 A N 1.152 123.753 122.820 -0.364 0.000 2.393 49 A HA 0.618 4.938 4.320 -0.000 0.000 0.306 49 A C -2.162 175.117 177.584 -0.510 0.000 1.050 49 A CA -1.329 50.379 52.037 -0.550 0.000 0.724 49 A CB 1.858 20.179 19.000 -1.133 0.000 1.248 49 A HN -0.200 nan 8.150 nan 0.000 0.424 50 P HA -0.143 nan 4.420 nan 0.000 0.218 50 P C 1.317 178.591 177.300 -0.042 0.000 1.148 50 P CA 1.408 64.436 63.100 -0.120 0.000 0.822 50 P CB -0.105 31.585 31.700 -0.017 0.000 0.784 51 W N -1.119 120.198 121.300 0.027 0.000 2.699 51 W HA 0.120 4.780 4.660 0.000 0.000 0.249 51 W C 1.177 177.719 176.519 0.038 0.000 1.280 51 W CA -0.037 57.321 57.345 0.023 0.000 1.345 51 W CB -1.230 28.228 29.460 -0.003 0.000 1.128 51 W HN -0.063 nan 8.180 nan 0.000 0.642 52 I N 0.926 121.438 120.570 -0.096 0.000 3.941 52 I HA 0.027 4.197 4.170 -0.000 0.000 0.321 52 I C 2.207 178.470 176.117 0.243 0.000 1.284 52 I CA 0.601 61.922 61.300 0.035 0.000 1.226 52 I CB -0.071 37.845 38.000 -0.140 0.000 1.045 52 I HN -0.211 nan 8.210 nan 0.000 0.420 53 E N 0.235 120.535 120.200 0.167 0.000 2.209 53 E HA -0.196 4.154 4.350 -0.000 0.000 0.196 53 E C 1.006 177.767 176.600 0.268 0.000 0.993 53 E CA 0.885 57.398 56.400 0.189 0.000 0.819 53 E CB 0.185 29.907 29.700 0.037 0.000 0.745 53 E HN 0.464 nan 8.360 nan 0.000 0.477 54 Q N 0.372 120.307 119.800 0.225 0.000 2.198 54 Q HA 0.087 4.427 4.340 -0.000 0.000 0.209 54 Q C -0.342 175.775 176.000 0.196 0.000 0.848 54 Q CA 0.108 56.032 55.803 0.203 0.000 0.974 54 Q CB 0.651 29.468 28.738 0.132 0.000 1.115 54 Q HN 0.061 nan 8.270 nan 0.000 0.494 55 E N 1.581 121.883 120.200 0.170 0.000 2.529 55 E HA 0.106 4.456 4.350 -0.000 0.000 0.259 55 E C 0.538 177.218 176.600 0.134 0.000 0.966 55 E CA 0.295 56.684 56.400 -0.018 0.000 0.937 55 E CB 0.411 29.759 29.700 -0.588 0.000 0.923 55 E HN 0.286 nan 8.360 nan 0.000 0.468 56 G N 4.182 113.064 108.800 0.137 0.000 2.683 56 G HA2 0.097 4.057 3.960 -0.000 0.000 0.260 56 G HA3 0.097 4.057 3.960 -0.000 0.000 0.260 56 G C -1.383 173.690 174.900 0.288 0.000 1.238 56 G CA -0.685 44.541 45.100 0.211 0.000 0.934 56 G HN 0.426 nan 8.290 nan 0.000 0.534 57 P HA -0.115 nan 4.420 nan 0.000 0.218 57 P C 1.367 178.803 177.300 0.226 0.000 1.148 57 P CA 0.890 64.165 63.100 0.292 0.000 0.822 57 P CB 0.242 32.061 31.700 0.199 0.000 0.784 58 E N -0.561 119.741 120.200 0.169 0.000 2.058 58 E HA -0.212 4.138 4.350 -0.000 0.000 0.194 58 E C 2.060 178.723 176.600 0.104 0.000 0.997 58 E CA 1.133 57.609 56.400 0.127 0.000 0.801 58 E CB -0.858 28.913 29.700 0.119 0.000 0.746 58 E HN 0.269 nan 8.360 nan 0.000 0.450 59 Y N -0.468 119.806 120.300 -0.042 0.000 2.097 59 Y HA -0.269 4.281 4.550 0.000 0.000 0.282 59 Y C 2.176 177.942 175.900 -0.223 0.000 1.152 59 Y CA 2.360 60.336 58.100 -0.207 0.000 1.136 59 Y CB -0.698 37.523 38.460 -0.398 0.000 0.975 59 Y HN 0.071 nan 8.280 nan 0.000 0.498 60 W N 0.588 122.042 121.300 0.256 0.000 2.381 60 W HA -0.165 4.495 4.660 -0.000 0.000 0.301 60 W C 2.209 178.749 176.519 0.035 0.000 1.205 60 W CA 0.904 58.341 57.345 0.153 0.000 1.285 60 W CB -0.404 29.163 29.460 0.178 0.000 1.133 60 W HN 0.057 nan 8.180 nan 0.000 0.521 61 D N -0.475 120.067 120.400 0.236 0.000 2.097 61 D HA -0.132 4.508 4.640 -0.000 0.000 0.195 61 D C 2.394 178.712 176.300 0.029 0.000 0.989 61 D CA 1.875 55.950 54.000 0.126 0.000 0.827 61 D CB -1.158 39.704 40.800 0.104 0.000 0.966 61 D HN 0.211 nan 8.370 nan 0.000 0.456 62 G N 0.264 109.043 108.800 -0.036 0.000 2.421 62 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.217 62 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.217 62 G C 1.566 176.356 174.900 -0.183 0.000 1.143 62 G CA 0.320 45.357 45.100 -0.104 0.000 0.784 62 G HN 0.119 nan 8.290 nan 0.000 0.541 63 Q N 0.387 120.020 119.800 -0.277 0.000 2.123 63 Q HA -0.040 4.300 4.340 -0.000 0.000 0.199 63 Q C 2.750 178.675 176.000 -0.125 0.000 0.966 63 Q CA 1.345 56.970 55.803 -0.297 0.000 0.845 63 Q CB -0.929 27.511 28.738 -0.497 0.000 0.907 63 Q HN 0.391 nan 8.270 nan 0.000 0.439 64 T N 1.280 115.828 114.554 -0.011 0.000 2.643 64 T HA -0.136 4.214 4.350 -0.000 0.000 0.264 64 T C 1.877 176.527 174.700 -0.083 0.000 1.045 64 T CA 1.321 63.428 62.100 0.011 0.000 1.155 64 T CB -0.121 68.812 68.868 0.108 0.000 0.863 64 T HN 0.297 nan 8.240 nan 0.000 0.420 65 R N 1.144 121.609 120.500 -0.059 0.000 2.112 65 R HA -0.152 4.188 4.340 -0.000 0.000 0.242 65 R C 2.759 178.993 176.300 -0.110 0.000 1.137 65 R CA 1.622 57.675 56.100 -0.079 0.000 0.944 65 R CB -0.683 29.584 30.300 -0.054 0.000 0.857 65 R HN 0.390 nan 8.270 nan 0.000 0.435 66 A N 0.440 123.188 122.820 -0.120 0.000 1.933 66 A HA -0.114 4.206 4.320 -0.000 0.000 0.218 66 A C 2.301 179.827 177.584 -0.096 0.000 1.175 66 A CA 1.475 53.454 52.037 -0.096 0.000 0.628 66 A CB -0.485 18.432 19.000 -0.138 0.000 0.814 66 A HN 0.228 nan 8.150 nan 0.000 0.444 67 V N -0.605 119.177 119.914 -0.220 0.000 2.719 67 V HA -0.125 3.995 4.120 -0.000 0.000 0.252 67 V C 2.262 178.119 176.094 -0.396 0.000 1.065 67 V CA 2.214 64.351 62.300 -0.272 0.000 1.086 67 V CB -0.449 31.224 31.823 -0.250 0.000 0.700 67 V HN 0.591 nan 8.190 nan 0.000 0.467 68 K N 0.143 120.278 120.400 -0.442 0.000 2.057 68 K HA -0.073 4.247 4.320 -0.000 0.000 0.207 68 K C 2.276 178.705 176.600 -0.286 0.000 1.049 68 K CA 1.479 57.521 56.287 -0.409 0.000 0.931 68 K CB -0.460 31.887 32.500 -0.254 0.000 0.714 68 K HN 0.535 nan 8.250 nan 0.000 0.440 69 A N 0.964 123.675 122.820 -0.181 0.000 1.892 69 A HA -0.248 4.072 4.320 -0.000 0.000 0.218 69 A C 1.769 179.225 177.584 -0.213 0.000 1.188 69 A CA 1.927 53.872 52.037 -0.154 0.000 0.631 69 A CB -0.885 18.051 19.000 -0.105 0.000 0.822 69 A HN 0.316 nan 8.150 nan 0.000 0.447 70 H N -0.784 118.078 119.070 -0.347 0.000 2.321 70 H HA -0.084 4.472 4.556 -0.000 0.000 0.300 70 H C 2.645 177.568 175.328 -0.675 0.000 1.087 70 H CA 1.588 57.368 56.048 -0.448 0.000 1.319 70 H CB -0.461 29.057 29.762 -0.407 0.000 1.379 70 H HN 0.494 nan 8.280 nan 0.000 0.501 71 S N -0.159 114.970 115.700 -0.951 0.000 2.368 71 S HA -0.257 4.213 4.470 -0.000 0.000 0.226 71 S C 2.078 176.364 174.600 -0.523 0.000 1.044 71 S CA 1.624 59.001 58.200 -1.372 0.000 1.062 71 S CB -0.107 62.477 63.200 -1.028 0.000 0.931 71 S HN 0.420 nan 8.310 nan 0.000 0.440 72 Q N 0.238 119.839 119.800 -0.331 0.000 2.124 72 Q HA -0.092 4.248 4.340 -0.000 0.000 0.202 72 Q C 2.581 178.514 176.000 -0.112 0.000 0.977 72 Q CA 1.924 57.624 55.803 -0.172 0.000 0.850 72 Q CB -1.392 27.265 28.738 -0.135 0.000 0.901 72 Q HN 0.918 nan 8.270 nan 0.000 0.429 73 T N -1.973 112.503 114.554 -0.131 0.000 2.821 73 T HA -0.160 4.190 4.350 -0.000 0.000 0.267 73 T C 1.637 176.395 174.700 0.097 0.000 1.046 73 T CA 1.386 63.460 62.100 -0.044 0.000 1.139 73 T CB -0.319 68.503 68.868 -0.077 0.000 0.871 73 T HN 0.179 nan 8.240 nan 0.000 0.454 74 H N 1.244 120.287 119.070 -0.044 0.000 2.421 74 H HA 0.176 4.732 4.556 -0.000 0.000 0.298 74 H C 2.484 177.832 175.328 0.034 0.000 1.087 74 H CA 1.475 57.558 56.048 0.059 0.000 1.330 74 H CB -0.304 29.558 29.762 0.167 0.000 1.388 74 H HN 0.487 nan 8.280 nan 0.000 0.526 75 R N 0.196 120.758 120.500 0.102 0.000 2.066 75 R HA -0.081 4.259 4.340 -0.000 0.000 0.232 75 R C 1.942 178.246 176.300 0.007 0.000 1.131 75 R CA 1.381 57.511 56.100 0.049 0.000 0.955 75 R CB -0.424 29.886 30.300 0.017 0.000 0.851 75 R HN 0.087 nan 8.270 nan 0.000 0.432 76 V N 1.810 121.717 119.914 -0.012 0.000 2.287 76 V HA -0.261 3.859 4.120 -0.000 0.000 0.248 76 V C 1.723 177.767 176.094 -0.084 0.000 1.053 76 V CA 2.211 64.484 62.300 -0.046 0.000 1.027 76 V CB -0.627 31.169 31.823 -0.044 0.000 0.646 76 V HN 0.396 nan 8.190 nan 0.000 0.447 77 D N 0.110 120.473 120.400 -0.062 0.000 2.133 77 D HA -0.170 4.470 4.640 -0.000 0.000 0.195 77 D C 2.124 178.294 176.300 -0.217 0.000 0.997 77 D CA 1.281 55.199 54.000 -0.137 0.000 0.840 77 D CB -0.337 40.425 40.800 -0.063 0.000 0.947 77 D HN 0.350 nan 8.370 nan 0.000 0.452 78 L N 0.343 121.495 121.223 -0.118 0.000 2.042 78 L HA -0.120 4.220 4.340 -0.000 0.000 0.210 78 L C 2.559 179.353 176.870 -0.126 0.000 1.076 78 L CA 1.563 56.350 54.840 -0.088 0.000 0.749 78 L CB -0.644 41.432 42.059 0.027 0.000 0.893 78 L HN 0.108 nan 8.230 nan 0.000 0.432 79 G N -1.192 107.539 108.800 -0.116 0.000 2.404 79 G HA2 -0.225 3.734 3.960 -0.000 0.000 0.215 79 G HA3 -0.225 3.734 3.960 -0.000 0.000 0.215 79 G C 1.546 176.306 174.900 -0.233 0.000 1.174 79 G CA 1.169 46.192 45.100 -0.130 0.000 0.780 79 G HN 0.290 nan 8.290 nan 0.000 0.537 80 T N 1.511 115.873 114.554 -0.319 0.000 2.665 80 T HA -0.108 4.242 4.350 -0.000 0.000 0.268 80 T C 2.414 176.626 174.700 -0.813 0.000 1.035 80 T CA 1.171 62.934 62.100 -0.561 0.000 1.151 80 T CB -0.242 68.285 68.868 -0.568 0.000 0.862 80 T HN 0.144 nan 8.240 nan 0.000 0.438 81 L N 0.098 120.924 121.223 -0.662 0.000 2.056 81 L HA -0.021 4.319 4.340 -0.000 0.000 0.207 81 L C 2.898 179.598 176.870 -0.283 0.000 1.078 81 L CA 1.178 55.633 54.840 -0.642 0.000 0.749 81 L CB -0.446 40.921 42.059 -1.153 0.000 0.901 81 L HN 0.132 nan 8.230 nan 0.000 0.433 82 R N 0.105 120.464 120.500 -0.235 0.000 2.096 82 R HA -0.194 4.146 4.340 -0.000 0.000 0.240 82 R C 2.244 178.517 176.300 -0.045 0.000 1.139 82 R CA 1.788 57.831 56.100 -0.094 0.000 0.952 82 R CB -0.629 29.622 30.300 -0.081 0.000 0.854 82 R HN 0.443 nan 8.270 nan 0.000 0.436 83 G N -0.513 108.214 108.800 -0.121 0.000 2.421 83 G HA2 -0.263 3.696 3.960 -0.000 0.000 0.216 83 G HA3 -0.263 3.696 3.960 -0.000 0.000 0.216 83 G C 0.989 175.887 174.900 -0.004 0.000 1.171 83 G CA 0.708 45.760 45.100 -0.080 0.000 0.775 83 G HN 0.310 nan 8.290 nan 0.000 0.543 84 Y N -0.396 119.811 120.300 -0.156 0.000 2.274 84 Y HA -0.017 4.533 4.550 -0.000 0.000 0.290 84 Y C 2.063 177.757 175.900 -0.344 0.000 1.145 84 Y CA 0.067 58.000 58.100 -0.277 0.000 1.203 84 Y CB -0.677 37.529 38.460 -0.423 0.000 0.984 84 Y HN 0.312 nan 8.280 nan 0.000 0.533 85 Y N -0.504 119.864 120.300 0.112 0.000 2.457 85 Y HA 0.132 4.682 4.550 -0.000 0.000 0.263 85 Y C 0.940 176.873 175.900 0.056 0.000 1.164 85 Y CA -0.315 57.841 58.100 0.093 0.000 1.274 85 Y CB -0.331 38.207 38.460 0.130 0.000 1.097 85 Y HN 0.059 nan 8.280 nan 0.000 0.523 86 N N 1.462 120.240 118.700 0.131 0.000 2.727 86 N HA -0.238 4.502 4.740 -0.000 0.000 0.249 86 N C -0.809 174.757 175.510 0.094 0.000 1.048 86 N CA 0.541 53.643 53.050 0.087 0.000 0.714 86 N CB -0.882 37.647 38.487 0.069 0.000 0.959 86 N HN 0.470 nan 8.380 nan 0.000 0.544 87 Q N -0.237 119.618 119.800 0.092 0.000 2.260 87 Q HA 0.368 4.708 4.340 -0.000 0.000 0.242 87 Q C 0.298 176.343 176.000 0.076 0.000 0.932 87 Q CA -0.421 55.432 55.803 0.082 0.000 0.891 87 Q CB 1.231 29.979 28.738 0.018 0.000 1.222 87 Q HN 0.347 nan 8.270 nan 0.000 0.453 88 S N 0.412 116.171 115.700 0.099 0.000 2.579 88 S HA -0.066 4.404 4.470 -0.000 0.000 0.275 88 S C 0.823 175.482 174.600 0.098 0.000 1.345 88 S CA -0.091 58.160 58.200 0.085 0.000 1.031 88 S CB 0.708 63.956 63.200 0.080 0.000 0.892 88 S HN 0.731 nan 8.310 nan 0.000 0.529 89 E N 1.894 122.135 120.200 0.069 0.000 2.427 89 E HA 0.031 4.381 4.350 -0.000 0.000 0.196 89 E C 1.701 178.344 176.600 0.072 0.000 1.028 89 E CA 0.597 57.037 56.400 0.067 0.000 0.864 89 E CB -0.135 29.590 29.700 0.042 0.000 0.813 89 E HN 0.740 nan 8.360 nan 0.000 0.514 90 A N 0.604 123.462 122.820 0.064 0.000 2.119 90 A HA 0.147 4.467 4.320 -0.000 0.000 0.216 90 A C 1.256 178.859 177.584 0.032 0.000 1.152 90 A CA 0.711 52.773 52.037 0.043 0.000 0.708 90 A CB -0.046 18.971 19.000 0.029 0.000 0.805 90 A HN 0.221 nan 8.150 nan 0.000 0.460 91 G N -0.660 108.172 108.800 0.053 0.000 2.425 91 G HA2 0.423 4.383 3.960 -0.000 0.000 0.302 91 G HA3 0.423 4.383 3.960 -0.000 0.000 0.302 91 G C -0.167 174.655 174.900 -0.131 0.000 1.159 91 G CA 0.218 45.285 45.100 -0.055 0.000 0.865 91 G HN 0.220 nan 8.290 nan 0.000 0.515 92 S N 0.316 115.863 115.700 -0.257 0.000 2.499 92 S HA 0.477 4.947 4.470 -0.000 0.000 0.279 92 S C -0.401 173.932 174.600 -0.445 0.000 1.219 92 S CA -0.719 57.358 58.200 -0.205 0.000 1.062 92 S CB 0.125 63.254 63.200 -0.119 0.000 0.978 92 S HN 0.573 nan 8.310 nan 0.000 0.489 93 H N 2.068 121.143 119.070 0.009 0.000 2.797 93 H HA 0.458 5.014 4.556 -0.000 0.000 0.372 93 H C -0.659 174.681 175.328 0.020 0.000 1.168 93 H CA -0.609 55.423 56.048 -0.027 0.000 1.163 93 H CB 2.017 31.807 29.762 0.046 0.000 1.778 93 H HN 0.507 nan 8.280 nan 0.000 0.551 94 T N 1.958 116.569 114.554 0.094 0.000 2.824 94 T HA 0.358 4.708 4.350 -0.000 0.000 0.282 94 T C -0.218 174.590 174.700 0.179 0.000 0.993 94 T CA -0.598 61.562 62.100 0.100 0.000 0.967 94 T CB 1.475 70.362 68.868 0.032 0.000 0.960 94 T HN 0.160 nan 8.240 nan 0.000 0.441 95 V N 3.911 123.925 119.914 0.167 0.000 2.555 95 V HA 0.510 4.630 4.120 -0.000 0.000 0.302 95 V C -0.362 175.794 176.094 0.104 0.000 1.038 95 V CA -0.737 61.640 62.300 0.128 0.000 0.887 95 V CB 1.853 33.626 31.823 -0.083 0.000 0.991 95 V HN 0.825 nan 8.190 nan 0.000 0.434 96 Q N 3.335 123.237 119.800 0.170 0.000 2.394 96 Q HA 0.711 5.051 4.340 -0.000 0.000 0.273 96 Q C -0.837 175.266 176.000 0.171 0.000 1.089 96 Q CA -0.796 55.135 55.803 0.212 0.000 0.812 96 Q CB 3.282 32.132 28.738 0.187 0.000 1.353 96 Q HN 0.653 nan 8.270 nan 0.000 0.438 97 R N 2.190 122.807 120.500 0.195 0.000 2.604 97 R HA 0.581 4.921 4.340 -0.000 0.000 0.281 97 R C -1.805 174.583 176.300 0.147 0.000 1.020 97 R CA -0.571 55.493 56.100 -0.060 0.000 0.899 97 R CB 1.746 31.862 30.300 -0.305 0.000 1.205 97 R HN 0.623 nan 8.270 nan 0.000 0.450 98 M N 5.150 124.768 119.600 0.029 0.000 2.326 98 M HA 0.357 4.837 4.480 -0.000 0.000 0.292 98 M C -2.079 174.277 176.300 0.094 0.000 1.081 98 M CA -0.635 54.623 55.300 -0.070 0.000 0.919 98 M CB 1.803 34.286 32.600 -0.196 0.000 1.634 98 M HN 0.717 nan 8.290 nan 0.000 0.451 99 Y N 1.717 122.110 120.300 0.155 0.000 2.609 99 Y HA 0.969 5.519 4.550 -0.000 0.000 0.342 99 Y C -0.320 175.777 175.900 0.327 0.000 1.058 99 Y CA -0.423 57.864 58.100 0.311 0.000 1.055 99 Y CB 1.289 40.034 38.460 0.474 0.000 1.292 99 Y HN 0.966 nan 8.280 nan 0.000 0.476 100 G N -0.681 108.532 108.800 0.689 0.000 2.345 100 G HA2 0.440 4.400 3.960 -0.000 0.000 0.285 100 G HA3 0.440 4.400 3.960 -0.000 0.000 0.285 100 G C -1.604 173.604 174.900 0.512 0.000 1.297 100 G CA -0.437 45.004 45.100 0.570 0.000 0.875 100 G HN 1.625 nan 8.290 nan 0.000 0.506 101 c N -1.122 117.710 118.600 0.385 0.000 2.994 101 c HA 0.907 5.477 4.570 -0.000 0.000 0.304 101 c C -1.431 172.788 174.090 0.214 0.000 1.273 101 c CA -1.184 55.332 56.329 0.311 0.000 1.537 101 c CB 1.756 44.454 42.510 0.313 0.000 2.001 101 c HN 0.734 nan 8.230 nan 0.000 0.471 102 D N 1.127 121.572 120.400 0.074 0.000 2.362 102 D HA 0.656 5.296 4.640 -0.000 0.000 0.247 102 D C -0.090 176.184 176.300 -0.043 0.000 1.050 102 D CA -0.045 53.978 54.000 0.039 0.000 0.839 102 D CB 2.153 42.964 40.800 0.019 0.000 1.283 102 D HN 0.895 nan 8.370 nan 0.000 0.477 103 V N -0.990 118.940 119.914 0.027 0.000 3.019 103 V HA 0.989 5.109 4.120 -0.000 0.000 0.317 103 V C 0.602 176.741 176.094 0.076 0.000 1.094 103 V CA -0.721 61.611 62.300 0.054 0.000 1.000 103 V CB 1.557 33.447 31.823 0.112 0.000 1.060 103 V HN 0.477 nan 8.190 nan 0.000 0.443 104 G N 0.759 109.619 108.800 0.101 0.000 2.531 104 G HA2 0.423 4.382 3.960 -0.000 0.000 0.281 104 G HA3 0.423 4.382 3.960 -0.000 0.000 0.281 104 G C 0.958 175.983 174.900 0.209 0.000 1.382 104 G CA 0.075 45.231 45.100 0.095 0.000 1.045 104 G HN 1.432 nan 8.290 nan 0.000 0.533 105 S N -0.429 115.367 115.700 0.161 0.000 2.447 105 S HA -0.134 4.336 4.470 -0.000 0.000 0.233 105 S C 1.416 176.143 174.600 0.212 0.000 1.006 105 S CA 1.593 59.930 58.200 0.229 0.000 0.957 105 S CB -0.234 63.032 63.200 0.111 0.000 0.773 105 S HN 0.642 nan 8.310 nan 0.000 0.507 106 D N -0.737 119.744 120.400 0.135 0.000 2.363 106 D HA -0.085 4.555 4.640 -0.000 0.000 0.226 106 D C -0.088 176.327 176.300 0.192 0.000 1.020 106 D CA -0.166 53.865 54.000 0.052 0.000 0.892 106 D CB -0.869 39.952 40.800 0.036 0.000 0.900 106 D HN 0.452 nan 8.370 nan 0.000 0.531 107 W N 0.489 121.820 121.300 0.053 0.000 3.834 107 W HA -0.254 4.406 4.660 0.000 0.000 0.320 107 W C -0.225 176.324 176.519 0.050 0.000 1.201 107 W CA -0.530 56.845 57.345 0.050 0.000 0.701 107 W CB -2.646 26.818 29.460 0.006 0.000 2.264 107 W HN 0.119 nan 8.180 nan 0.000 1.413 108 R N 0.086 120.731 120.500 0.242 0.000 2.500 108 R HA 0.480 4.820 4.340 -0.000 0.000 0.277 108 R C 0.342 176.756 176.300 0.190 0.000 1.026 108 R CA -1.109 55.105 56.100 0.190 0.000 1.058 108 R CB 0.601 30.986 30.300 0.140 0.000 1.078 108 R HN -0.110 nan 8.270 nan 0.000 0.509 109 F N 2.097 122.079 119.950 0.052 0.000 2.608 109 F HA -0.090 4.437 4.527 -0.000 0.000 0.380 109 F C 0.353 176.168 175.800 0.026 0.000 1.083 109 F CA 0.200 58.220 58.000 0.033 0.000 1.266 109 F CB 0.492 39.499 39.000 0.013 0.000 1.076 109 F HN 0.319 nan 8.300 nan 0.000 0.574 110 L N 5.000 125.792 121.223 -0.720 0.000 2.586 110 L HA 0.423 4.763 4.340 -0.000 0.000 0.204 110 L C 0.150 176.490 176.870 -0.882 0.000 1.053 110 L CA 0.719 55.227 54.840 -0.554 0.000 0.856 110 L CB -0.318 41.581 42.059 -0.266 0.000 1.192 110 L HN 0.639 nan 8.230 nan 0.000 0.484 111 R N -2.011 117.806 120.500 -1.139 0.000 2.680 111 R HA 0.619 4.959 4.340 -0.000 0.000 0.269 111 R C -0.829 175.071 176.300 -0.666 0.000 1.026 111 R CA -0.269 55.342 56.100 -0.816 0.000 0.889 111 R CB 1.936 31.907 30.300 -0.549 0.000 1.241 111 R HN 0.119 nan 8.270 nan 0.000 0.463 112 G N 0.833 109.471 108.800 -0.270 0.000 2.533 112 G HA2 0.680 4.640 3.960 -0.000 0.000 0.304 112 G HA3 0.680 4.640 3.960 -0.000 0.000 0.304 112 G C -1.802 172.955 174.900 -0.237 0.000 1.263 112 G CA -0.340 44.765 45.100 0.009 0.000 0.964 112 G HN 0.369 nan 8.290 nan 0.000 0.479 113 Y N -0.338 120.130 120.300 0.279 0.000 2.504 113 Y HA 0.583 5.133 4.550 -0.000 0.000 0.344 113 Y C -0.368 175.781 175.900 0.415 0.000 1.023 113 Y CA -0.907 57.357 58.100 0.273 0.000 1.020 113 Y CB 2.871 41.455 38.460 0.206 0.000 1.282 113 Y HN 0.659 nan 8.280 nan 0.000 0.454 114 H N 3.550 122.902 119.070 0.470 0.000 3.240 114 H HA 0.309 4.865 4.556 -0.000 0.000 0.329 114 H C -1.899 173.779 175.328 0.584 0.000 1.024 114 H CA -0.480 55.871 56.048 0.506 0.000 1.487 114 H CB 1.569 31.589 29.762 0.430 0.000 1.909 114 H HN 0.939 nan 8.280 nan 0.000 0.465 115 Q N 3.983 123.946 119.800 0.272 0.000 2.482 115 Q HA 0.401 4.741 4.340 -0.000 0.000 0.286 115 Q C -2.026 174.161 176.000 0.312 0.000 1.007 115 Q CA -1.045 55.012 55.803 0.423 0.000 0.801 115 Q CB 2.588 31.558 28.738 0.386 0.000 1.455 115 Q HN 0.358 nan 8.270 nan 0.000 0.398 116 Y N -0.449 120.047 120.300 0.326 0.000 2.576 116 Y HA 0.836 5.386 4.550 0.000 0.000 0.346 116 Y C -0.677 175.413 175.900 0.316 0.000 1.018 116 Y CA -0.484 57.805 58.100 0.315 0.000 1.050 116 Y CB 2.882 41.560 38.460 0.364 0.000 1.280 116 Y HN 0.935 nan 8.280 nan 0.000 0.474 117 A N 1.371 124.448 122.820 0.428 0.000 2.454 117 A HA 0.720 5.040 4.320 -0.000 0.000 0.302 117 A C -2.510 175.272 177.584 0.330 0.000 1.079 117 A CA -0.664 51.583 52.037 0.350 0.000 0.731 117 A CB 1.364 20.505 19.000 0.235 0.000 1.299 117 A HN 0.589 nan 8.150 nan 0.000 0.413 118 Y N 1.216 121.578 120.300 0.104 0.000 2.350 118 Y HA 0.414 4.964 4.550 -0.000 0.000 0.338 118 Y C -0.163 175.733 175.900 -0.007 0.000 0.961 118 Y CA -1.148 56.944 58.100 -0.014 0.000 1.100 118 Y CB 1.101 39.476 38.460 -0.142 0.000 1.179 118 Y HN 0.894 nan 8.280 nan 0.000 0.454 119 D N 4.508 124.688 120.400 -0.366 0.000 2.737 119 D HA -0.196 4.444 4.640 -0.000 0.000 0.233 119 D C 1.163 177.384 176.300 -0.132 0.000 1.155 119 D CA 1.931 55.741 54.000 -0.317 0.000 0.667 119 D CB -1.081 39.420 40.800 -0.499 0.000 1.060 119 D HN 1.243 nan 8.370 nan 0.000 0.427 120 G N -0.028 108.753 108.800 -0.032 0.000 2.176 120 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.253 120 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.253 120 G C 0.222 175.145 174.900 0.039 0.000 0.979 120 G CA 0.807 45.913 45.100 0.009 0.000 0.641 120 G HN 0.715 nan 8.290 nan 0.000 0.530 121 K N 0.785 121.220 120.400 0.059 0.000 2.324 121 K HA 0.490 4.810 4.320 -0.000 0.000 0.253 121 K C -0.753 175.952 176.600 0.176 0.000 0.932 121 K CA -0.881 55.462 56.287 0.092 0.000 0.799 121 K CB 1.212 33.745 32.500 0.055 0.000 1.154 121 K HN -0.086 nan 8.250 nan 0.000 0.425 122 D N 3.273 123.776 120.400 0.172 0.000 2.752 122 D HA -0.146 4.494 4.640 -0.000 0.000 0.225 122 D C -0.105 176.367 176.300 0.287 0.000 1.104 122 D CA 0.869 55.000 54.000 0.219 0.000 0.832 122 D CB 0.298 41.197 40.800 0.165 0.000 1.161 122 D HN 0.592 nan 8.370 nan 0.000 0.505 123 Y N 3.230 123.650 120.300 0.200 0.000 2.740 123 Y HA 0.368 4.918 4.550 -0.000 0.000 0.257 123 Y C 0.245 176.225 175.900 0.132 0.000 1.064 123 Y CA 0.043 58.250 58.100 0.179 0.000 1.351 123 Y CB 0.674 39.261 38.460 0.213 0.000 1.439 123 Y HN 0.438 nan 8.280 nan 0.000 0.488 124 I N 0.636 121.362 120.570 0.259 0.000 2.913 124 I HA 0.676 4.846 4.170 -0.000 0.000 0.302 124 I C -1.927 174.473 176.117 0.472 0.000 1.246 124 I CA -1.057 60.352 61.300 0.181 0.000 1.010 124 I CB 2.172 40.090 38.000 -0.137 0.000 1.259 124 I HN 0.157 nan 8.210 nan 0.000 0.434 125 A N 5.878 129.023 122.820 0.542 0.000 2.517 125 A HA 0.589 4.909 4.320 -0.000 0.000 0.297 125 A C -1.749 176.203 177.584 0.614 0.000 1.050 125 A CA -0.503 51.888 52.037 0.590 0.000 0.694 125 A CB 1.543 20.771 19.000 0.381 0.000 1.277 125 A HN 0.650 nan 8.150 nan 0.000 0.400 126 L N 1.989 123.517 121.223 0.508 0.000 2.455 126 L HA 0.321 4.661 4.340 -0.000 0.000 0.272 126 L C 0.464 177.328 176.870 -0.010 0.000 1.174 126 L CA 0.651 55.440 54.840 -0.086 0.000 0.869 126 L CB 0.031 41.970 42.059 -0.201 0.000 1.130 126 L HN 0.710 nan 8.230 nan 0.000 0.474 127 K N 3.235 123.569 120.400 -0.111 0.000 2.118 127 K HA 0.071 4.391 4.320 -0.000 0.000 0.240 127 K C 0.828 177.390 176.600 -0.063 0.000 1.035 127 K CA -0.066 56.199 56.287 -0.037 0.000 0.899 127 K CB 0.547 33.029 32.500 -0.030 0.000 1.085 127 K HN 0.708 nan 8.250 nan 0.000 0.498 128 E N 1.193 121.371 120.200 -0.036 0.000 2.204 128 E HA -0.220 4.130 4.350 -0.000 0.000 0.195 128 E C 0.984 177.566 176.600 -0.030 0.000 0.990 128 E CA 1.657 58.027 56.400 -0.049 0.000 0.821 128 E CB 0.060 29.739 29.700 -0.036 0.000 0.750 128 E HN 0.621 nan 8.360 nan 0.000 0.477 129 D N 0.679 121.057 120.400 -0.037 0.000 2.378 129 D HA -0.192 4.448 4.640 -0.000 0.000 0.222 129 D C 1.125 177.393 176.300 -0.055 0.000 0.980 129 D CA 0.563 54.544 54.000 -0.032 0.000 0.907 129 D CB -0.415 40.367 40.800 -0.030 0.000 0.899 129 D HN 0.457 nan 8.370 nan 0.000 0.527 130 L N -1.827 119.340 121.223 -0.093 0.000 4.179 130 L HA -0.298 4.042 4.340 -0.000 0.000 0.418 130 L C 1.024 177.783 176.870 -0.184 0.000 1.168 130 L CA 0.777 55.535 54.840 -0.138 0.000 0.972 130 L CB -1.707 40.308 42.059 -0.073 0.000 2.005 130 L HN 0.174 nan 8.230 nan 0.000 0.935 131 R N -1.187 119.197 120.500 -0.194 0.000 2.544 131 R HA 0.245 4.585 4.340 -0.000 0.000 0.303 131 R C 0.415 176.595 176.300 -0.199 0.000 0.939 131 R CA 0.721 56.731 56.100 -0.151 0.000 1.102 131 R CB 1.157 31.420 30.300 -0.063 0.000 1.440 131 R HN 0.452 nan 8.270 nan 0.000 0.532 132 S N -1.132 114.381 115.700 -0.311 0.000 2.607 132 S HA 0.584 5.054 4.470 -0.000 0.000 0.273 132 S C -1.551 172.842 174.600 -0.346 0.000 1.148 132 S CA -0.959 57.102 58.200 -0.231 0.000 0.833 132 S CB 1.448 64.621 63.200 -0.044 0.000 1.130 132 S HN 0.203 nan 8.310 nan 0.000 0.470 133 W N 0.392 121.752 121.300 0.100 0.000 2.785 133 W HA 0.582 5.242 4.660 0.000 0.000 0.333 133 W C -0.537 176.022 176.519 0.066 0.000 1.062 133 W CA -0.528 56.889 57.345 0.119 0.000 1.233 133 W CB 2.347 31.881 29.460 0.123 0.000 1.413 133 W HN 0.601 nan 8.180 nan 0.000 0.489 134 T N 2.795 117.540 114.554 0.319 0.000 2.767 134 T HA 0.675 5.025 4.350 -0.000 0.000 0.288 134 T C -0.414 174.361 174.700 0.126 0.000 0.963 134 T CA -0.340 61.869 62.100 0.180 0.000 1.019 134 T CB 0.818 69.778 68.868 0.154 0.000 0.923 134 T HN 0.474 nan 8.240 nan 0.000 0.468 135 A N 1.815 124.648 122.820 0.023 0.000 2.381 135 A HA 0.778 5.098 4.320 -0.000 0.000 0.299 135 A C 0.721 178.254 177.584 -0.086 0.000 1.049 135 A CA -0.613 51.359 52.037 -0.109 0.000 0.715 135 A CB 1.149 20.014 19.000 -0.226 0.000 1.222 135 A HN 0.873 nan 8.150 nan 0.000 0.428 136 A N 1.590 124.362 122.820 -0.080 0.000 1.973 136 A HA 0.273 4.593 4.320 -0.000 0.000 0.210 136 A C 0.658 178.216 177.584 -0.044 0.000 1.200 136 A CA 0.609 52.627 52.037 -0.032 0.000 0.707 136 A CB 0.016 19.026 19.000 0.017 0.000 0.862 136 A HN 0.713 nan 8.150 nan 0.000 0.461 137 D N -0.502 119.855 120.400 -0.072 0.000 2.312 137 D HA 0.234 4.874 4.640 -0.000 0.000 0.248 137 D C 0.997 177.208 176.300 -0.148 0.000 1.086 137 D CA -0.396 53.581 54.000 -0.039 0.000 0.948 137 D CB 0.871 41.715 40.800 0.073 0.000 1.162 137 D HN -0.045 nan 8.370 nan 0.000 0.446 138 M N 1.011 120.529 119.600 -0.138 0.000 2.108 138 M HA -0.161 4.319 4.480 -0.000 0.000 0.261 138 M C 2.016 178.106 176.300 -0.349 0.000 1.066 138 M CA 1.260 56.435 55.300 -0.209 0.000 1.107 138 M CB -1.378 31.123 32.600 -0.165 0.000 1.356 138 M HN 0.513 nan 8.290 nan 0.000 0.406 139 A N 0.093 122.680 122.820 -0.389 0.000 1.883 139 A HA -0.068 4.252 4.320 -0.000 0.000 0.217 139 A C 2.422 179.677 177.584 -0.549 0.000 1.186 139 A CA 2.454 54.148 52.037 -0.570 0.000 0.624 139 A CB -1.079 17.524 19.000 -0.662 0.000 0.822 139 A HN 0.496 nan 8.150 nan 0.000 0.444 140 A N -0.375 122.125 122.820 -0.534 0.000 1.978 140 A HA -0.212 4.108 4.320 -0.000 0.000 0.220 140 A C 2.077 179.239 177.584 -0.704 0.000 1.170 140 A CA 1.632 53.132 52.037 -0.895 0.000 0.636 140 A CB -0.543 17.922 19.000 -0.892 0.000 0.810 140 A HN 0.682 nan 8.150 nan 0.000 0.448 141 Q N -0.845 118.613 119.800 -0.571 0.000 2.224 141 Q HA -0.105 4.235 4.340 -0.000 0.000 0.203 141 Q C 1.870 177.271 176.000 -0.998 0.000 0.970 141 Q CA 1.639 57.033 55.803 -0.682 0.000 0.865 141 Q CB -0.788 27.632 28.738 -0.531 0.000 0.922 141 Q HN 0.598 nan 8.270 nan 0.000 0.445 142 T N 1.244 115.342 114.554 -0.759 0.000 2.777 142 T HA -0.091 4.259 4.350 -0.000 0.000 0.266 142 T C 1.962 176.308 174.700 -0.589 0.000 1.040 142 T CA 1.728 63.444 62.100 -0.639 0.000 1.141 142 T CB -0.225 68.213 68.868 -0.717 0.000 0.868 142 T HN 0.340 nan 8.240 nan 0.000 0.444 143 T N 1.670 115.829 114.554 -0.659 0.000 2.746 143 T HA -0.099 4.251 4.350 -0.000 0.000 0.267 143 T C 1.961 176.048 174.700 -1.021 0.000 1.039 143 T CA 1.316 62.947 62.100 -0.781 0.000 1.142 143 T CB -0.187 68.198 68.868 -0.806 0.000 0.866 143 T HN 0.413 nan 8.240 nan 0.000 0.444 144 K N 0.287 120.161 120.400 -0.876 0.000 2.063 144 K HA -0.188 4.132 4.320 -0.000 0.000 0.208 144 K C 2.012 178.405 176.600 -0.344 0.000 1.048 144 K CA 1.647 57.533 56.287 -0.669 0.000 0.928 144 K CB -0.213 32.018 32.500 -0.449 0.000 0.713 144 K HN 0.605 nan 8.250 nan 0.000 0.442 145 H N -0.251 118.657 119.070 -0.269 0.000 2.389 145 H HA -0.037 4.519 4.556 -0.000 0.000 0.299 145 H C 1.990 177.243 175.328 -0.125 0.000 1.081 145 H CA 1.213 57.167 56.048 -0.157 0.000 1.345 145 H CB 0.184 29.858 29.762 -0.145 0.000 1.393 145 H HN 0.177 nan 8.280 nan 0.000 0.520 146 K N 0.195 120.556 120.400 -0.065 0.000 2.032 146 K HA -0.174 4.146 4.320 -0.000 0.000 0.209 146 K C 1.641 178.325 176.600 0.140 0.000 1.048 146 K CA 1.361 57.652 56.287 0.007 0.000 0.927 146 K CB -0.025 32.460 32.500 -0.024 0.000 0.712 146 K HN 0.329 nan 8.250 nan 0.000 0.441 147 W N 1.621 122.787 121.300 -0.223 0.000 2.467 147 W HA -0.033 4.627 4.660 -0.000 0.000 0.275 147 W C 1.678 178.140 176.519 -0.095 0.000 1.239 147 W CA 0.451 57.646 57.345 -0.249 0.000 1.266 147 W CB -0.639 28.440 29.460 -0.636 0.000 1.112 147 W HN 0.217 nan 8.180 nan 0.000 0.576 148 E N -0.022 120.264 120.200 0.143 0.000 2.072 148 E HA -0.128 4.222 4.350 -0.000 0.000 0.191 148 E C 2.324 178.843 176.600 -0.135 0.000 0.985 148 E CA 1.562 58.014 56.400 0.087 0.000 0.801 148 E CB -0.327 29.438 29.700 0.109 0.000 0.750 148 E HN 0.115 nan 8.360 nan 0.000 0.452 149 A N 0.834 123.608 122.820 -0.076 0.000 2.016 149 A HA 0.125 4.445 4.320 -0.000 0.000 0.217 149 A C 2.150 179.676 177.584 -0.097 0.000 1.162 149 A CA 1.126 53.093 52.037 -0.117 0.000 0.662 149 A CB -0.077 18.910 19.000 -0.022 0.000 0.812 149 A HN 0.242 nan 8.150 nan 0.000 0.450 150 A N -1.735 121.076 122.820 -0.016 0.000 2.251 150 A HA 0.232 4.552 4.320 -0.000 0.000 0.209 150 A C 0.546 178.210 177.584 0.133 0.000 1.187 150 A CA 0.249 52.329 52.037 0.071 0.000 0.823 150 A CB -0.577 18.459 19.000 0.060 0.000 0.846 150 A HN 0.581 nan 8.150 nan 0.000 0.486 151 H N -1.496 117.629 119.070 0.091 0.000 2.748 151 H HA -0.133 4.423 4.556 -0.000 0.000 0.322 151 H C 1.038 176.411 175.328 0.075 0.000 1.208 151 H CA 0.567 56.671 56.048 0.093 0.000 1.151 151 H CB -1.879 27.913 29.762 0.049 0.000 1.505 151 H HN 0.293 nan 8.280 nan 0.000 0.429 152 V N -0.168 119.838 119.914 0.153 0.000 2.453 152 V HA -0.197 3.923 4.120 -0.000 0.000 0.247 152 V C 2.588 178.764 176.094 0.137 0.000 1.048 152 V CA 1.900 64.220 62.300 0.034 0.000 1.049 152 V CB -0.448 31.222 31.823 -0.255 0.000 0.672 152 V HN 0.702 nan 8.190 nan 0.000 0.457 153 A N 0.075 123.095 122.820 0.334 0.000 1.908 153 A HA -0.258 4.062 4.320 -0.000 0.000 0.218 153 A C 2.110 179.703 177.584 0.015 0.000 1.181 153 A CA 2.066 54.162 52.037 0.098 0.000 0.627 153 A CB -0.455 18.504 19.000 -0.068 0.000 0.818 153 A HN 0.561 nan 8.150 nan 0.000 0.445 154 E N -0.079 120.164 120.200 0.072 0.000 2.051 154 E HA -0.206 4.144 4.350 -0.000 0.000 0.192 154 E C 2.274 178.878 176.600 0.007 0.000 0.991 154 E CA 1.720 58.145 56.400 0.041 0.000 0.799 154 E CB -0.249 29.500 29.700 0.082 0.000 0.748 154 E HN 0.770 nan 8.360 nan 0.000 0.449 155 Q N -0.076 119.726 119.800 0.003 0.000 2.119 155 Q HA -0.077 4.263 4.340 -0.000 0.000 0.201 155 Q C 2.268 178.247 176.000 -0.035 0.000 0.972 155 Q CA 0.880 56.665 55.803 -0.029 0.000 0.847 155 Q CB -0.078 28.619 28.738 -0.068 0.000 0.903 155 Q HN 0.285 nan 8.270 nan 0.000 0.433 156 L N 0.491 121.675 121.223 -0.065 0.000 2.093 156 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 156 L C 2.712 179.594 176.870 0.020 0.000 1.085 156 L CA 1.160 55.966 54.840 -0.056 0.000 0.755 156 L CB -0.381 41.591 42.059 -0.144 0.000 0.904 156 L HN 0.224 nan 8.230 nan 0.000 0.435 157 R N 0.657 121.141 120.500 -0.027 0.000 2.091 157 R HA -0.200 4.140 4.340 -0.000 0.000 0.238 157 R C 2.259 178.516 176.300 -0.071 0.000 1.136 157 R CA 1.552 57.615 56.100 -0.063 0.000 0.959 157 R CB -0.325 29.926 30.300 -0.082 0.000 0.856 157 R HN 0.293 nan 8.270 nan 0.000 0.437 158 A N 0.418 123.222 122.820 -0.028 0.000 1.883 158 A HA -0.234 4.086 4.320 -0.000 0.000 0.217 158 A C 2.077 179.674 177.584 0.021 0.000 1.186 158 A CA 1.466 53.493 52.037 -0.016 0.000 0.624 158 A CB -0.962 18.041 19.000 0.005 0.000 0.822 158 A HN 0.675 nan 8.150 nan 0.000 0.444 159 Y N 0.422 120.694 120.300 -0.047 0.000 2.133 159 Y HA -0.111 4.439 4.550 0.000 0.000 0.287 159 Y C 1.951 177.872 175.900 0.035 0.000 1.134 159 Y CA 1.893 59.990 58.100 -0.005 0.000 1.133 159 Y CB -0.346 38.093 38.460 -0.036 0.000 0.987 159 Y HN 0.190 nan 8.280 nan 0.000 0.502 160 L N 0.115 121.329 121.223 -0.016 0.000 2.083 160 L HA -0.181 4.159 4.340 -0.000 0.000 0.209 160 L C 2.084 178.875 176.870 -0.132 0.000 1.083 160 L CA 1.767 56.594 54.840 -0.023 0.000 0.752 160 L CB -0.450 41.711 42.059 0.170 0.000 0.899 160 L HN 0.296 nan 8.230 nan 0.000 0.433 161 E N -0.720 119.271 120.200 -0.348 0.000 2.447 161 E HA 0.030 4.380 4.350 -0.000 0.000 0.195 161 E C 1.530 177.986 176.600 -0.240 0.000 1.028 161 E CA 0.426 56.486 56.400 -0.566 0.000 0.876 161 E CB 0.358 29.651 29.700 -0.678 0.000 0.885 161 E HN 0.527 nan 8.360 nan 0.000 0.500 162 G N 0.392 109.096 108.800 -0.160 0.000 2.560 162 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.212 162 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.212 162 G C 1.245 176.113 174.900 -0.053 0.000 2.038 162 G CA 0.374 45.425 45.100 -0.082 0.000 0.728 162 G HN 0.005 nan 8.290 nan 0.000 0.784 163 T N 0.648 115.187 114.554 -0.025 0.000 2.624 163 T HA -0.344 4.006 4.350 -0.000 0.000 0.266 163 T C 2.288 176.993 174.700 0.009 0.000 1.050 163 T CA 2.001 64.141 62.100 0.066 0.000 1.163 163 T CB -0.897 68.033 68.868 0.105 0.000 0.861 163 T HN 0.426 nan 8.240 nan 0.000 0.443 164 c N 1.006 119.391 118.600 -0.358 0.000 2.429 164 c HA -0.038 4.532 4.570 -0.000 0.000 0.277 164 c C 2.796 176.898 174.090 0.020 0.000 1.262 164 c CA 0.738 56.930 56.329 -0.229 0.000 1.733 164 c CB -1.292 41.000 42.510 -0.363 0.000 2.010 164 c HN 0.437 nan 8.230 nan 0.000 0.483 165 V N 0.623 120.545 119.914 0.012 0.000 2.453 165 V HA -0.137 3.983 4.120 -0.000 0.000 0.247 165 V C 2.391 178.477 176.094 -0.015 0.000 1.048 165 V CA 2.262 64.588 62.300 0.045 0.000 1.049 165 V CB -0.696 31.184 31.823 0.094 0.000 0.672 165 V HN 0.597 nan 8.190 nan 0.000 0.457 166 E N -1.055 119.133 120.200 -0.021 0.000 2.072 166 E HA -0.231 4.119 4.350 -0.000 0.000 0.191 166 E C 2.033 178.458 176.600 -0.292 0.000 0.985 166 E CA 1.663 57.987 56.400 -0.127 0.000 0.801 166 E CB -0.201 29.423 29.700 -0.128 0.000 0.750 166 E HN 0.690 nan 8.360 nan 0.000 0.452 167 W N 0.750 121.920 121.300 -0.217 0.000 2.409 167 W HA -0.066 4.594 4.660 0.000 0.000 0.299 167 W C 2.138 178.252 176.519 -0.675 0.000 1.203 167 W CA 0.232 57.306 57.345 -0.452 0.000 1.298 167 W CB -0.542 28.727 29.460 -0.318 0.000 1.127 167 W HN 0.099 nan 8.180 nan 0.000 0.528 168 L N 1.492 122.629 121.223 -0.144 0.000 1.997 168 L HA -0.261 4.079 4.340 -0.000 0.000 0.216 168 L C 2.386 179.027 176.870 -0.382 0.000 1.074 168 L CA 2.051 56.796 54.840 -0.157 0.000 0.763 168 L CB -0.946 41.080 42.059 -0.056 0.000 0.890 168 L HN -0.028 nan 8.230 nan 0.000 0.434 169 R N -0.615 119.653 120.500 -0.388 0.000 2.105 169 R HA -0.215 4.125 4.340 -0.000 0.000 0.239 169 R C 2.396 178.461 176.300 -0.392 0.000 1.135 169 R CA 1.748 57.557 56.100 -0.484 0.000 0.967 169 R CB -0.720 29.514 30.300 -0.110 0.000 0.861 169 R HN 0.502 nan 8.270 nan 0.000 0.442 170 R N 0.475 120.736 120.500 -0.398 0.000 2.066 170 R HA -0.148 4.192 4.340 -0.000 0.000 0.232 170 R C 1.883 178.020 176.300 -0.271 0.000 1.131 170 R CA 1.366 57.245 56.100 -0.368 0.000 0.955 170 R CB -0.270 29.674 30.300 -0.594 0.000 0.851 170 R HN 0.133 nan 8.270 nan 0.000 0.432 171 Y N 1.268 121.417 120.300 -0.252 0.000 2.128 171 Y HA -0.189 4.361 4.550 -0.000 0.000 0.284 171 Y C 2.235 177.745 175.900 -0.650 0.000 1.154 171 Y CA 0.982 58.840 58.100 -0.402 0.000 1.149 171 Y CB -0.800 37.391 38.460 -0.449 0.000 0.976 171 Y HN 0.048 nan 8.280 nan 0.000 0.505 172 L N -0.446 120.486 121.223 -0.484 0.000 2.127 172 L HA -0.234 4.106 4.340 -0.000 0.000 0.211 172 L C 2.443 179.103 176.870 -0.351 0.000 1.089 172 L CA 1.627 56.109 54.840 -0.597 0.000 0.757 172 L CB -0.324 41.117 42.059 -1.030 0.000 0.899 172 L HN 0.156 nan 8.230 nan 0.000 0.434 173 E N 0.385 120.453 120.200 -0.221 0.000 2.060 173 E HA -0.115 4.235 4.350 -0.000 0.000 0.189 173 E C 1.807 178.356 176.600 -0.085 0.000 0.974 173 E CA 1.229 57.599 56.400 -0.050 0.000 0.808 173 E CB -0.065 29.649 29.700 0.023 0.000 0.768 173 E HN 0.448 nan 8.360 nan 0.000 0.453 174 N N -0.814 117.824 118.700 -0.104 0.000 2.244 174 N HA -0.061 4.679 4.740 -0.000 0.000 0.183 174 N C 1.159 176.631 175.510 -0.062 0.000 1.016 174 N CA 0.913 53.947 53.050 -0.027 0.000 0.866 174 N CB -0.007 38.527 38.487 0.077 0.000 0.980 174 N HN 0.129 nan 8.380 nan 0.000 0.430 175 G N 1.303 109.897 108.800 -0.345 0.000 3.609 175 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.280 175 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.280 175 G C 1.094 175.778 174.900 -0.361 0.000 1.155 175 G CA -0.394 44.373 45.100 -0.555 0.000 0.876 175 G HN 0.286 nan 8.290 nan 0.000 0.535 176 K N 0.274 120.566 120.400 -0.181 0.000 2.152 176 K HA -0.096 4.224 4.320 -0.000 0.000 0.206 176 K C 1.582 178.157 176.600 -0.042 0.000 1.048 176 K CA 1.321 57.552 56.287 -0.093 0.000 0.933 176 K CB -0.009 32.480 32.500 -0.017 0.000 0.721 176 K HN 0.104 nan 8.250 nan 0.000 0.447 177 E N 0.791 120.976 120.200 -0.026 0.000 2.204 177 E HA -0.120 4.230 4.350 -0.000 0.000 0.195 177 E C 1.965 178.564 176.600 -0.002 0.000 0.990 177 E CA 2.024 58.426 56.400 0.005 0.000 0.821 177 E CB -0.101 29.611 29.700 0.021 0.000 0.750 177 E HN 0.728 nan 8.360 nan 0.000 0.477 178 T N -2.863 111.670 114.554 -0.034 0.000 3.071 178 T HA 0.131 4.481 4.350 -0.000 0.000 0.239 178 T C 1.941 176.586 174.700 -0.092 0.000 0.997 178 T CA -0.033 62.026 62.100 -0.070 0.000 1.134 178 T CB -0.410 68.439 68.868 -0.032 0.000 0.928 178 T HN 0.033 nan 8.240 nan 0.000 0.453 179 L N 0.749 121.901 121.223 -0.118 0.000 2.141 179 L HA 0.095 4.435 4.340 -0.000 0.000 0.209 179 L C 2.530 179.481 176.870 0.136 0.000 1.094 179 L CA 1.216 56.038 54.840 -0.030 0.000 0.763 179 L CB -0.452 41.436 42.059 -0.285 0.000 0.908 179 L HN 0.329 nan 8.230 nan 0.000 0.437 180 Q N 0.050 119.899 119.800 0.083 0.000 2.220 180 Q HA 0.087 4.427 4.340 -0.000 0.000 0.205 180 Q C 0.264 176.383 176.000 0.200 0.000 0.865 180 Q CA -0.258 55.651 55.803 0.177 0.000 0.960 180 Q CB 0.455 29.276 28.738 0.137 0.000 1.097 180 Q HN 0.439 nan 8.270 nan 0.000 0.493 181 R N 0.515 121.133 120.500 0.197 0.000 2.560 181 R HA 0.360 4.700 4.340 -0.000 0.000 0.270 181 R C -0.288 176.191 176.300 0.299 0.000 1.074 181 R CA -0.045 56.171 56.100 0.195 0.000 1.140 181 R CB 0.896 31.274 30.300 0.130 0.000 1.073 181 R HN -0.162 nan 8.270 nan 0.000 0.527 182 T N 0.575 115.281 114.554 0.255 0.000 2.906 182 T HA 0.223 4.573 4.350 -0.000 0.000 0.302 182 T C -1.284 173.590 174.700 0.290 0.000 1.002 182 T CA -0.976 61.312 62.100 0.313 0.000 0.988 182 T CB 1.091 70.103 68.868 0.240 0.000 0.972 182 T HN 0.627 nan 8.240 nan 0.000 0.447 183 D N 4.053 124.660 120.400 0.345 0.000 2.359 183 D HA 0.474 5.114 4.640 -0.000 0.000 0.230 183 D C 0.510 176.913 176.300 0.173 0.000 1.118 183 D CA -0.173 53.968 54.000 0.236 0.000 0.844 183 D CB 1.588 42.518 40.800 0.217 0.000 1.059 183 D HN 0.880 nan 8.370 nan 0.000 0.493 184 A N 4.564 127.453 122.820 0.115 0.000 2.498 184 A HA 0.292 4.612 4.320 -0.000 0.000 0.239 184 A C -1.992 175.579 177.584 -0.020 0.000 1.068 184 A CA -0.834 51.208 52.037 0.008 0.000 0.766 184 A CB -0.204 18.833 19.000 0.062 0.000 1.003 184 A HN 0.330 nan 8.150 nan 0.000 0.497 185 P HA 0.094 nan 4.420 nan 0.000 0.268 185 P C -0.790 176.564 177.300 0.090 0.000 1.205 185 P CA 0.044 63.176 63.100 0.054 0.000 0.771 185 P CB 0.486 32.108 31.700 -0.130 0.000 0.858 186 K N 2.243 122.736 120.400 0.156 0.000 2.258 186 K HA 0.321 4.641 4.320 -0.000 0.000 0.284 186 K C 0.614 177.331 176.600 0.196 0.000 1.051 186 K CA -0.055 56.315 56.287 0.140 0.000 0.923 186 K CB 0.628 33.203 32.500 0.123 0.000 1.046 186 K HN 0.518 nan 8.250 nan 0.000 0.474 187 T N 0.229 114.887 114.554 0.173 0.000 2.912 187 T HA 0.608 4.958 4.350 -0.000 0.000 0.288 187 T C -0.263 174.611 174.700 0.290 0.000 1.030 187 T CA -0.812 61.412 62.100 0.207 0.000 1.020 187 T CB 1.793 70.721 68.868 0.100 0.000 1.056 187 T HN 0.780 nan 8.240 nan 0.000 0.480 188 H N 0.342 119.534 119.070 0.203 0.000 2.950 188 H HA 0.500 5.056 4.556 -0.000 0.000 0.307 188 H C -2.065 173.477 175.328 0.357 0.000 1.403 188 H CA -1.277 54.899 56.048 0.213 0.000 1.145 188 H CB 1.119 30.968 29.762 0.145 0.000 1.844 188 H HN 0.682 nan 8.280 nan 0.000 0.515 189 M N 1.774 121.622 119.600 0.412 0.000 2.528 189 M HA 0.412 4.892 4.480 -0.000 0.000 0.321 189 M C -0.414 176.297 176.300 0.685 0.000 1.153 189 M CA -0.664 54.945 55.300 0.515 0.000 0.951 189 M CB 2.442 35.461 32.600 0.699 0.000 1.705 189 M HN 0.834 nan 8.290 nan 0.000 0.451 190 T N -2.080 112.768 114.554 0.490 0.000 2.924 190 T HA 0.542 4.891 4.350 -0.000 0.000 0.291 190 T C -1.040 173.664 174.700 0.007 0.000 1.045 190 T CA -0.747 61.578 62.100 0.374 0.000 1.015 190 T CB 1.876 70.945 68.868 0.334 0.000 1.103 190 T HN 0.719 nan 8.240 nan 0.000 0.496 191 H N 0.950 119.845 119.070 -0.291 0.000 2.667 191 H HA 0.387 4.943 4.556 0.000 0.000 0.353 191 H C -1.725 173.498 175.328 -0.174 0.000 1.072 191 H CA -0.405 55.338 56.048 -0.509 0.000 1.214 191 H CB 1.632 30.687 29.762 -1.179 0.000 1.600 191 H HN 0.850 nan 8.280 nan 0.000 0.527 192 H N 3.212 122.070 119.070 -0.353 0.000 2.877 192 H HA 0.439 4.995 4.556 -0.000 0.000 0.347 192 H C -1.428 173.743 175.328 -0.262 0.000 1.042 192 H CA -0.298 55.641 56.048 -0.181 0.000 1.276 192 H CB 1.725 31.405 29.762 -0.136 0.000 1.681 192 H HN 0.776 nan 8.280 nan 0.000 0.521 193 A N 4.799 127.453 122.820 -0.277 0.000 2.347 193 A HA 0.294 4.614 4.320 -0.000 0.000 0.287 193 A C 0.868 178.423 177.584 -0.048 0.000 1.199 193 A CA -0.344 51.594 52.037 -0.164 0.000 0.851 193 A CB 0.326 19.254 19.000 -0.120 0.000 1.118 193 A HN 0.555 nan 8.150 nan 0.000 0.525 194 V N 2.603 122.508 119.914 -0.014 0.000 2.488 194 V HA -0.041 4.079 4.120 -0.000 0.000 0.246 194 V C 1.445 177.541 176.094 0.003 0.000 1.046 194 V CA 2.213 64.526 62.300 0.022 0.000 1.053 194 V CB -0.592 31.225 31.823 -0.010 0.000 0.679 194 V HN 1.070 nan 8.190 nan 0.000 0.458 195 S N -1.857 113.836 115.700 -0.012 0.000 2.973 195 S HA 0.325 4.795 4.470 -0.000 0.000 0.317 195 S C 0.138 174.693 174.600 -0.074 0.000 1.196 195 S CA -0.218 57.950 58.200 -0.053 0.000 0.894 195 S CB 1.299 64.460 63.200 -0.065 0.000 1.292 195 S HN 0.098 nan 8.310 nan 0.000 0.614 196 D N 0.328 120.633 120.400 -0.158 0.000 2.323 196 D HA 0.094 4.734 4.640 -0.000 0.000 0.209 196 D C 1.114 177.394 176.300 -0.033 0.000 0.973 196 D CA 1.065 54.998 54.000 -0.111 0.000 0.874 196 D CB 0.006 40.731 40.800 -0.124 0.000 0.930 196 D HN 0.709 nan 8.370 nan 0.000 0.521 197 H N -1.345 117.710 119.070 -0.026 0.000 2.652 197 H HA 0.443 4.999 4.556 -0.000 0.000 0.274 197 H C -0.138 175.166 175.328 -0.041 0.000 1.021 197 H CA -0.312 55.721 56.048 -0.025 0.000 1.187 197 H CB -0.099 29.652 29.762 -0.017 0.000 1.505 197 H HN -0.041 nan 8.280 nan 0.000 0.530 198 E N -0.085 120.236 120.200 0.201 0.000 2.367 198 E HA 0.768 5.118 4.350 -0.000 0.000 0.273 198 E C -1.225 175.328 176.600 -0.078 0.000 0.903 198 E CA -1.176 55.235 56.400 0.018 0.000 0.764 198 E CB 2.750 32.451 29.700 0.001 0.000 1.252 198 E HN 0.341 nan 8.360 nan 0.000 0.446 199 A N 0.951 123.647 122.820 -0.206 0.000 2.515 199 A HA 0.678 4.998 4.320 -0.000 0.000 0.296 199 A C -0.914 176.394 177.584 -0.460 0.000 1.094 199 A CA -0.645 51.169 52.037 -0.372 0.000 0.718 199 A CB 1.940 20.572 19.000 -0.612 0.000 1.307 199 A HN 0.424 nan 8.150 nan 0.000 0.408 200 T N 1.923 116.202 114.554 -0.459 0.000 2.744 200 T HA 0.509 4.859 4.350 -0.000 0.000 0.291 200 T C -0.371 174.013 174.700 -0.527 0.000 0.957 200 T CA 0.074 61.917 62.100 -0.429 0.000 1.002 200 T CB 0.075 68.762 68.868 -0.302 0.000 0.919 200 T HN 0.406 nan 8.240 nan 0.000 0.468 201 L N 3.916 124.795 121.223 -0.574 0.000 2.282 201 L HA 0.581 4.921 4.340 -0.000 0.000 0.288 201 L C 0.409 177.153 176.870 -0.210 0.000 1.033 201 L CA -0.691 53.874 54.840 -0.458 0.000 0.807 201 L CB 1.253 42.930 42.059 -0.636 0.000 1.209 201 L HN 0.423 nan 8.230 nan 0.000 0.423 202 R N 3.033 123.545 120.500 0.021 0.000 2.480 202 R HA 0.443 4.783 4.340 -0.000 0.000 0.306 202 R C -1.426 175.015 176.300 0.235 0.000 0.958 202 R CA -0.476 55.659 56.100 0.059 0.000 0.861 202 R CB 1.732 31.837 30.300 -0.325 0.000 1.171 202 R HN 0.677 nan 8.270 nan 0.000 0.445 203 c N 6.098 124.859 118.600 0.269 0.000 2.295 203 c HA 0.592 5.162 4.570 -0.000 0.000 0.331 203 c C -1.045 173.018 174.090 -0.045 0.000 1.280 203 c CA -0.577 55.795 56.329 0.072 0.000 1.746 203 c CB -0.339 42.003 42.510 -0.281 0.000 2.328 203 c HN 0.893 nan 8.230 nan 0.000 0.521 204 W N 3.882 125.126 121.300 -0.093 0.000 2.570 204 W HA 0.639 5.299 4.660 -0.000 0.000 0.337 204 W C -0.091 176.455 176.519 0.044 0.000 1.067 204 W CA -0.389 56.946 57.345 -0.018 0.000 1.229 204 W CB 1.557 30.868 29.460 -0.248 0.000 1.355 204 W HN 0.904 nan 8.180 nan 0.000 0.555 205 A N 4.069 127.143 122.820 0.423 0.000 2.335 205 A HA 0.864 5.184 4.320 -0.000 0.000 0.304 205 A C -1.431 176.526 177.584 0.621 0.000 1.118 205 A CA -0.555 51.695 52.037 0.354 0.000 0.757 205 A CB 0.609 19.657 19.000 0.081 0.000 1.188 205 A HN 0.682 nan 8.150 nan 0.000 0.460 206 L N 1.203 122.737 121.223 0.518 0.000 2.333 206 L HA 0.527 4.867 4.340 -0.000 0.000 0.263 206 L C 0.570 177.630 176.870 0.317 0.000 1.014 206 L CA -0.748 54.337 54.840 0.407 0.000 0.820 206 L CB 2.190 44.414 42.059 0.275 0.000 1.352 206 L HN 0.999 nan 8.230 nan 0.000 0.421 207 S N 0.154 115.927 115.700 0.123 0.000 3.587 207 S HA -0.231 4.239 4.470 -0.000 0.000 0.337 207 S C -0.332 174.343 174.600 0.124 0.000 1.119 207 S CA 0.995 59.231 58.200 0.060 0.000 0.976 207 S CB -2.509 60.734 63.200 0.071 0.000 0.922 207 S HN 0.552 nan 8.310 nan 0.000 0.503 208 F N -1.150 118.874 119.950 0.123 0.000 2.440 208 F HA 0.882 5.409 4.527 -0.000 0.000 0.328 208 F C -0.322 175.688 175.800 0.350 0.000 1.070 208 F CA -1.669 56.377 58.000 0.076 0.000 1.011 208 F CB 0.725 39.589 39.000 -0.226 0.000 1.226 208 F HN 0.088 nan 8.300 nan 0.000 0.491 209 Y N 2.705 123.281 120.300 0.459 0.000 2.436 209 Y HA 0.480 5.030 4.550 -0.000 0.000 0.327 209 Y C -2.931 173.283 175.900 0.523 0.000 1.138 209 Y CA -2.383 56.005 58.100 0.481 0.000 1.042 209 Y CB 2.336 40.985 38.460 0.315 0.000 1.302 209 Y HN 0.525 nan 8.280 nan 0.000 0.439 210 P HA 0.225 nan 4.420 nan 0.000 0.279 210 P C -0.045 177.212 177.300 -0.072 0.000 1.282 210 P CA 0.376 63.085 63.100 -0.652 0.000 0.788 210 P CB 1.009 32.343 31.700 -0.610 0.000 1.139 211 A N -0.573 121.991 122.820 -0.426 0.000 1.972 211 A HA -0.165 4.155 4.320 -0.000 0.000 0.219 211 A C 1.183 178.758 177.584 -0.016 0.000 1.169 211 A CA 1.028 52.803 52.037 -0.437 0.000 0.635 211 A CB -1.249 17.108 19.000 -1.071 0.000 0.810 211 A HN 0.689 nan 8.150 nan 0.000 0.446 212 E N -0.374 119.748 120.200 -0.130 0.000 2.480 212 E HA 0.338 4.688 4.350 -0.000 0.000 0.258 212 E C -0.716 175.838 176.600 -0.077 0.000 0.984 212 E CA 0.186 56.515 56.400 -0.119 0.000 0.930 212 E CB 0.111 29.705 29.700 -0.177 0.000 0.936 212 E HN 0.455 nan 8.360 nan 0.000 0.466 213 I N 2.791 123.314 120.570 -0.078 0.000 2.882 213 I HA 0.215 4.385 4.170 -0.000 0.000 0.298 213 I C -1.480 174.572 176.117 -0.107 0.000 1.462 213 I CA -0.366 60.863 61.300 -0.119 0.000 1.000 213 I CB 2.447 40.254 38.000 -0.321 0.000 1.340 213 I HN 0.429 nan 8.210 nan 0.000 0.462 214 T N 6.742 121.235 114.554 -0.102 0.000 2.812 214 T HA 0.625 4.975 4.350 -0.000 0.000 0.282 214 T C -1.212 173.439 174.700 -0.082 0.000 0.990 214 T CA -0.342 61.712 62.100 -0.078 0.000 0.960 214 T CB 1.478 70.310 68.868 -0.059 0.000 0.948 214 T HN 0.359 nan 8.240 nan 0.000 0.438 215 L N 4.304 125.482 121.223 -0.076 0.000 2.404 215 L HA 0.739 5.079 4.340 -0.000 0.000 0.272 215 L C -0.259 176.573 176.870 -0.064 0.000 0.980 215 L CA 0.034 54.820 54.840 -0.090 0.000 0.836 215 L CB 1.470 43.469 42.059 -0.100 0.000 1.238 215 L HN 0.882 nan 8.230 nan 0.000 0.408 216 T N -0.244 114.271 114.554 -0.065 0.000 2.864 216 T HA 0.658 5.008 4.350 -0.000 0.000 0.299 216 T C -1.070 173.631 174.700 0.002 0.000 1.166 216 T CA -0.669 61.437 62.100 0.011 0.000 1.007 216 T CB 1.052 69.940 68.868 0.034 0.000 1.219 216 T HN 0.469 nan 8.240 nan 0.000 0.506 217 W N 0.370 121.756 121.300 0.142 0.000 2.639 217 W HA 0.673 5.333 4.660 0.000 0.000 0.347 217 W C -0.017 176.611 176.519 0.182 0.000 1.067 217 W CA -0.607 56.865 57.345 0.211 0.000 1.218 217 W CB 2.061 31.639 29.460 0.196 0.000 1.393 217 W HN 0.698 nan 8.180 nan 0.000 0.557 218 Q N 1.753 121.880 119.800 0.545 0.000 2.397 218 Q HA 0.500 4.840 4.340 -0.000 0.000 0.275 218 Q C -0.949 175.174 176.000 0.205 0.000 1.090 218 Q CA -1.312 54.663 55.803 0.286 0.000 0.809 218 Q CB 3.108 31.949 28.738 0.173 0.000 1.362 218 Q HN 0.362 nan 8.270 nan 0.000 0.431 219 R N 1.601 122.083 120.500 -0.030 0.000 2.393 219 R HA 0.189 4.529 4.340 -0.000 0.000 0.315 219 R C -1.038 175.167 176.300 -0.159 0.000 0.952 219 R CA -0.185 55.715 56.100 -0.333 0.000 0.842 219 R CB 0.665 30.627 30.300 -0.563 0.000 1.163 219 R HN 0.656 nan 8.270 nan 0.000 0.450 220 D N 3.511 123.841 120.400 -0.116 0.000 2.811 220 D HA -0.194 4.446 4.640 -0.000 0.000 0.231 220 D C 0.747 177.046 176.300 -0.001 0.000 1.157 220 D CA 1.927 55.903 54.000 -0.040 0.000 0.716 220 D CB -1.138 39.631 40.800 -0.051 0.000 1.077 220 D HN 1.068 nan 8.370 nan 0.000 0.428 221 G N -1.300 107.521 108.800 0.035 0.000 2.162 221 G HA2 -0.324 3.635 3.960 -0.000 0.000 0.260 221 G HA3 -0.324 3.635 3.960 -0.000 0.000 0.260 221 G C -0.021 174.873 174.900 -0.009 0.000 0.976 221 G CA 0.568 45.688 45.100 0.033 0.000 0.655 221 G HN 0.430 nan 8.290 nan 0.000 0.533 222 E N 0.632 120.825 120.200 -0.012 0.000 2.212 222 E HA 0.398 4.748 4.350 -0.000 0.000 0.270 222 E C -0.255 176.343 176.600 -0.003 0.000 0.956 222 E CA -0.990 55.400 56.400 -0.018 0.000 0.825 222 E CB 1.121 30.807 29.700 -0.023 0.000 1.167 222 E HN 0.167 nan 8.360 nan 0.000 0.400 223 D N 1.504 121.901 120.400 -0.005 0.000 2.752 223 D HA -0.152 4.488 4.640 -0.000 0.000 0.225 223 D C -0.078 176.247 176.300 0.042 0.000 1.104 223 D CA 0.878 54.886 54.000 0.012 0.000 0.832 223 D CB 0.501 41.302 40.800 0.002 0.000 1.161 223 D HN 0.147 nan 8.370 nan 0.000 0.505 224 Q N 2.226 122.076 119.800 0.083 0.000 2.115 224 Q HA 0.042 4.382 4.340 -0.000 0.000 0.249 224 Q C 1.359 177.420 176.000 0.102 0.000 0.830 224 Q CA 0.028 55.898 55.803 0.112 0.000 1.104 224 Q CB 0.608 29.467 28.738 0.202 0.000 1.207 224 Q HN 0.724 nan 8.270 nan 0.000 0.464 225 T N -2.418 112.177 114.554 0.068 0.000 2.777 225 T HA -0.143 4.207 4.350 -0.000 0.000 0.266 225 T C 1.586 176.313 174.700 0.045 0.000 1.040 225 T CA 1.070 63.205 62.100 0.058 0.000 1.141 225 T CB 0.100 68.987 68.868 0.032 0.000 0.868 225 T HN 0.209 nan 8.240 nan 0.000 0.444 226 Q N 0.611 120.431 119.800 0.034 0.000 2.437 226 Q HA -0.015 4.325 4.340 -0.000 0.000 0.210 226 Q C 0.944 176.959 176.000 0.025 0.000 0.972 226 Q CA 0.965 56.782 55.803 0.023 0.000 0.903 226 Q CB 0.106 28.853 28.738 0.014 0.000 0.967 226 Q HN 0.615 nan 8.270 nan 0.000 0.486 227 D N -0.185 120.238 120.400 0.038 0.000 2.440 227 D HA 0.080 4.720 4.640 -0.000 0.000 0.216 227 D C -0.388 175.932 176.300 0.033 0.000 1.150 227 D CA 0.269 54.287 54.000 0.030 0.000 0.832 227 D CB 0.876 41.698 40.800 0.038 0.000 0.992 227 D HN -0.040 nan 8.370 nan 0.000 0.502 228 T N 0.783 115.375 114.554 0.064 0.000 2.797 228 T HA 0.210 4.560 4.350 -0.000 0.000 0.279 228 T C -0.094 174.656 174.700 0.084 0.000 0.991 228 T CA -0.561 61.600 62.100 0.102 0.000 0.979 228 T CB 2.536 71.514 68.868 0.184 0.000 0.943 228 T HN -0.050 nan 8.240 nan 0.000 0.444 229 E N 2.927 123.192 120.200 0.108 0.000 2.194 229 E HA 0.428 4.778 4.350 -0.000 0.000 0.284 229 E C -1.223 175.416 176.600 0.065 0.000 1.035 229 E CA -0.697 55.762 56.400 0.098 0.000 0.836 229 E CB 0.504 30.316 29.700 0.186 0.000 1.070 229 E HN 0.318 nan 8.360 nan 0.000 0.401 230 L N 6.621 127.795 121.223 -0.081 0.000 2.372 230 L HA 0.331 4.671 4.340 -0.000 0.000 0.274 230 L C -0.967 175.685 176.870 -0.363 0.000 0.988 230 L CA -0.875 53.858 54.840 -0.178 0.000 0.833 230 L CB 1.550 43.566 42.059 -0.071 0.000 1.236 230 L HN 0.442 nan 8.230 nan 0.000 0.410 231 V N 1.415 120.921 119.914 -0.680 0.000 2.953 231 V HA 0.456 4.576 4.120 -0.000 0.000 0.304 231 V C 0.459 176.346 176.094 -0.344 0.000 1.073 231 V CA -0.814 61.111 62.300 -0.624 0.000 1.064 231 V CB 1.064 32.309 31.823 -0.963 0.000 1.047 231 V HN 0.901 nan 8.190 nan 0.000 0.478 232 E N 1.429 121.491 120.200 -0.231 0.000 2.452 232 E HA 0.060 4.410 4.350 -0.000 0.000 0.261 232 E C -0.037 176.509 176.600 -0.090 0.000 0.987 232 E CA -0.121 56.200 56.400 -0.132 0.000 0.926 232 E CB 0.485 30.127 29.700 -0.096 0.000 0.934 232 E HN 0.894 nan 8.360 nan 0.000 0.452 233 T N 5.299 119.839 114.554 -0.023 0.000 2.905 233 T HA -0.000 4.350 4.350 -0.000 0.000 0.299 233 T C 0.090 174.853 174.700 0.106 0.000 1.024 233 T CA 0.448 62.598 62.100 0.083 0.000 1.151 233 T CB 0.039 68.965 68.868 0.096 0.000 0.987 233 T HN 0.431 nan 8.240 nan 0.000 0.535 234 R N 3.318 123.924 120.500 0.177 0.000 2.686 234 R HA 0.559 4.899 4.340 -0.000 0.000 0.283 234 R C -3.274 173.153 176.300 0.212 0.000 0.978 234 R CA -2.470 53.727 56.100 0.162 0.000 0.897 234 R CB 1.527 31.881 30.300 0.091 0.000 1.192 234 R HN 0.271 nan 8.270 nan 0.000 0.457 235 P HA 0.072 nan 4.420 nan 0.000 0.276 235 P C 0.042 177.251 177.300 -0.152 0.000 1.230 235 P CA -0.134 62.878 63.100 -0.146 0.000 0.776 235 P CB 1.653 33.304 31.700 -0.081 0.000 0.888 236 A N 3.218 125.880 122.820 -0.264 0.000 2.067 236 A HA 0.250 4.570 4.320 -0.000 0.000 0.217 236 A C 1.705 179.214 177.584 -0.125 0.000 1.156 236 A CA 1.413 53.362 52.037 -0.146 0.000 0.683 236 A CB -1.229 17.681 19.000 -0.150 0.000 0.808 236 A HN 0.704 nan 8.150 nan 0.000 0.455 237 G N -0.079 108.618 108.800 -0.173 0.000 2.213 237 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.226 237 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.226 237 G C 0.346 175.174 174.900 -0.120 0.000 0.992 237 G CA 0.765 45.792 45.100 -0.121 0.000 0.632 237 G HN 0.808 nan 8.290 nan 0.000 0.511 238 D N -0.120 120.195 120.400 -0.142 0.000 2.402 238 D HA 0.447 5.087 4.640 -0.000 0.000 0.216 238 D C 1.679 177.896 176.300 -0.138 0.000 1.128 238 D CA 0.520 54.451 54.000 -0.115 0.000 0.833 238 D CB -0.230 40.515 40.800 -0.091 0.000 0.971 238 D HN 1.583 nan 8.370 nan 0.000 0.503 239 G N -0.019 108.660 108.800 -0.203 0.000 2.195 239 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.224 239 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.224 239 G C 0.501 175.237 174.900 -0.273 0.000 0.990 239 G CA 0.326 45.307 45.100 -0.198 0.000 0.639 239 G HN 0.793 nan 8.290 nan 0.000 0.514 240 T N -1.562 112.781 114.554 -0.351 0.000 2.922 240 T HA 0.834 5.184 4.350 -0.000 0.000 0.281 240 T C -0.220 174.008 174.700 -0.786 0.000 1.005 240 T CA -0.783 61.113 62.100 -0.341 0.000 0.982 240 T CB 2.238 71.023 68.868 -0.138 0.000 1.158 240 T HN 0.443 nan 8.240 nan 0.000 0.566 241 F N -0.522 119.159 119.950 -0.449 0.000 2.620 241 F HA 0.638 5.165 4.527 -0.000 0.000 0.320 241 F C 0.221 175.473 175.800 -0.913 0.000 1.069 241 F CA -0.980 56.629 58.000 -0.652 0.000 0.953 241 F CB 2.464 41.052 39.000 -0.686 0.000 1.322 241 F HN 0.565 nan 8.300 nan 0.000 0.479 242 Q N 1.080 120.780 119.800 -0.167 0.000 2.389 242 Q HA 0.605 4.945 4.340 -0.000 0.000 0.277 242 Q C -1.508 174.736 176.000 0.407 0.000 1.082 242 Q CA -1.258 54.677 55.803 0.221 0.000 0.810 242 Q CB 3.852 32.755 28.738 0.275 0.000 1.374 242 Q HN 0.550 nan 8.270 nan 0.000 0.422 243 K N 1.574 122.277 120.400 0.505 0.000 2.562 243 K HA 0.523 4.843 4.320 -0.000 0.000 0.267 243 K C -1.925 174.761 176.600 0.143 0.000 0.938 243 K CA -0.608 55.813 56.287 0.223 0.000 0.840 243 K CB 1.894 34.524 32.500 0.216 0.000 1.390 243 K HN 0.711 nan 8.250 nan 0.000 0.428 244 W N 0.935 122.126 121.300 -0.182 0.000 3.029 244 W HA 0.839 5.499 4.660 -0.000 0.000 0.339 244 W C -1.845 174.541 176.519 -0.220 0.000 1.198 244 W CA -1.141 55.968 57.345 -0.392 0.000 1.148 244 W CB 1.273 30.100 29.460 -1.055 0.000 1.451 244 W HN 0.680 nan 8.180 nan 0.000 0.564 245 A N 1.103 124.118 122.820 0.324 0.000 2.449 245 A HA 0.900 5.220 4.320 -0.000 0.000 0.302 245 A C -1.468 176.503 177.584 0.646 0.000 1.048 245 A CA -0.497 51.772 52.037 0.387 0.000 0.708 245 A CB 1.419 20.547 19.000 0.212 0.000 1.274 245 A HN 1.384 nan 8.150 nan 0.000 0.410 246 A N 0.865 124.004 122.820 0.531 0.000 2.475 246 A HA 0.861 5.181 4.320 -0.000 0.000 0.301 246 A C -0.572 176.958 177.584 -0.089 0.000 1.059 246 A CA -0.136 52.030 52.037 0.215 0.000 0.710 246 A CB 1.469 20.469 19.000 0.001 0.000 1.288 246 A HN 2.229 nan 8.150 nan 0.000 0.408 247 V N -0.923 118.688 119.914 -0.506 0.000 2.962 247 V HA 0.839 4.959 4.120 -0.000 0.000 0.313 247 V C -0.563 175.203 176.094 -0.547 0.000 1.099 247 V CA -0.900 61.077 62.300 -0.539 0.000 0.971 247 V CB 1.433 32.755 31.823 -0.834 0.000 1.028 247 V HN 0.725 nan 8.190 nan 0.000 0.430 248 V N 3.002 122.681 119.914 -0.393 0.000 2.383 248 V HA 0.526 4.646 4.120 -0.000 0.000 0.275 248 V C -0.038 175.820 176.094 -0.394 0.000 1.036 248 V CA -0.310 61.780 62.300 -0.351 0.000 0.889 248 V CB 1.341 33.039 31.823 -0.208 0.000 0.985 248 V HN 0.737 nan 8.190 nan 0.000 0.459 249 V N 7.906 127.555 119.914 -0.441 0.000 2.495 249 V HA 0.431 4.551 4.120 -0.000 0.000 0.298 249 V C -2.337 173.645 176.094 -0.187 0.000 1.031 249 V CA -2.035 60.012 62.300 -0.423 0.000 0.871 249 V CB 2.229 33.689 31.823 -0.606 0.000 0.988 249 V HN 0.725 nan 8.190 nan 0.000 0.432 250 P HA 0.179 nan 4.420 nan 0.000 0.274 250 P C -0.175 177.129 177.300 0.006 0.000 1.231 250 P CA -0.222 62.856 63.100 -0.037 0.000 0.790 250 P CB 0.400 32.087 31.700 -0.021 0.000 0.951 251 S N 1.997 117.712 115.700 0.026 0.000 3.746 251 S HA 0.108 4.578 4.470 -0.000 0.000 0.446 251 S C 1.544 176.179 174.600 0.059 0.000 1.133 251 S CA 1.482 59.713 58.200 0.052 0.000 1.060 251 S CB -1.535 61.703 63.200 0.064 0.000 0.729 251 S HN 0.969 nan 8.310 nan 0.000 0.510 252 G N 3.322 112.165 108.800 0.073 0.000 2.143 252 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.249 252 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.249 252 G C 0.298 175.257 174.900 0.098 0.000 0.981 252 G CA 0.380 45.528 45.100 0.080 0.000 0.665 252 G HN 0.704 nan 8.290 nan 0.000 0.528 253 Q N -0.816 119.054 119.800 0.118 0.000 2.198 253 Q HA 0.277 4.617 4.340 -0.000 0.000 0.209 253 Q C 1.733 177.891 176.000 0.262 0.000 0.848 253 Q CA 0.161 56.066 55.803 0.170 0.000 0.974 253 Q CB 0.326 29.181 28.738 0.194 0.000 1.115 253 Q HN 0.537 nan 8.270 nan 0.000 0.494 254 E N 1.709 122.036 120.200 0.212 0.000 2.130 254 E HA -0.249 4.101 4.350 -0.000 0.000 0.196 254 E C 1.990 178.798 176.600 0.346 0.000 0.998 254 E CA 1.450 57.999 56.400 0.248 0.000 0.806 254 E CB 0.040 29.884 29.700 0.239 0.000 0.738 254 E HN 0.332 nan 8.360 nan 0.000 0.459 255 Q N 0.838 120.802 119.800 0.273 0.000 2.437 255 Q HA -0.133 4.207 4.340 -0.000 0.000 0.210 255 Q C 1.343 177.456 176.000 0.187 0.000 0.972 255 Q CA 1.173 57.112 55.803 0.226 0.000 0.903 255 Q CB -0.129 28.703 28.738 0.158 0.000 0.967 255 Q HN 0.294 nan 8.270 nan 0.000 0.486 256 R N -0.674 119.926 120.500 0.166 0.000 2.240 256 R HA 0.099 4.439 4.340 -0.000 0.000 0.203 256 R C -0.015 176.271 176.300 -0.023 0.000 1.011 256 R CA 0.227 56.333 56.100 0.010 0.000 1.007 256 R CB 0.093 30.304 30.300 -0.148 0.000 0.911 256 R HN 0.192 nan 8.270 nan 0.000 0.468 257 Y N 0.831 121.234 120.300 0.171 0.000 2.323 257 Y HA 0.193 4.743 4.550 -0.000 0.000 0.331 257 Y C 0.597 176.758 175.900 0.434 0.000 1.092 257 Y CA -0.453 57.811 58.100 0.273 0.000 1.150 257 Y CB 1.606 40.137 38.460 0.118 0.000 1.200 257 Y HN -0.098 nan 8.280 nan 0.000 0.472 258 T N -0.557 114.369 114.554 0.621 0.000 2.893 258 T HA 0.471 4.821 4.350 -0.000 0.000 0.291 258 T C -0.990 173.804 174.700 0.156 0.000 1.028 258 T CA -0.895 61.416 62.100 0.352 0.000 0.995 258 T CB 1.248 70.198 68.868 0.137 0.000 1.051 258 T HN 0.749 nan 8.240 nan 0.000 0.470 259 c N 3.570 121.910 118.600 -0.435 0.000 2.341 259 c HA 0.633 5.203 4.570 -0.000 0.000 0.338 259 c C -0.497 173.227 174.090 -0.610 0.000 1.257 259 c CA -0.323 55.508 56.329 -0.831 0.000 1.883 259 c CB -0.624 41.193 42.510 -1.154 0.000 2.334 259 c HN 0.993 nan 8.230 nan 0.000 0.524 260 H N 3.945 122.851 119.070 -0.272 0.000 2.529 260 H HA 0.590 5.146 4.556 -0.000 0.000 0.348 260 H C -0.958 174.282 175.328 -0.147 0.000 1.079 260 H CA -0.336 55.625 56.048 -0.146 0.000 1.198 260 H CB 1.950 31.661 29.762 -0.086 0.000 1.521 260 H HN 0.529 nan 8.280 nan 0.000 0.514 261 V N 3.562 123.458 119.914 -0.031 0.000 2.531 261 V HA 0.254 4.373 4.120 -0.000 0.000 0.301 261 V C -0.391 175.688 176.094 -0.024 0.000 1.034 261 V CA -0.864 61.401 62.300 -0.059 0.000 0.865 261 V CB 2.100 33.867 31.823 -0.092 0.000 0.995 261 V HN 0.714 nan 8.190 nan 0.000 0.424 262 Q N 3.790 123.571 119.800 -0.032 0.000 2.333 262 Q HA 0.651 4.991 4.340 -0.000 0.000 0.267 262 Q C -1.137 174.861 176.000 -0.003 0.000 1.012 262 Q CA -0.637 55.156 55.803 -0.016 0.000 0.824 262 Q CB 2.789 31.510 28.738 -0.029 0.000 1.290 262 Q HN 0.836 nan 8.270 nan 0.000 0.449 263 H N 0.858 119.874 119.070 -0.090 0.000 3.079 263 H HA 0.017 4.573 4.556 -0.000 0.000 0.356 263 H C -0.034 175.268 175.328 -0.043 0.000 1.221 263 H CA -0.173 55.817 56.048 -0.097 0.000 1.185 263 H CB 2.123 31.803 29.762 -0.136 0.000 1.882 263 H HN 0.874 nan 8.280 nan 0.000 0.543 264 E N 2.292 122.194 120.200 -0.496 0.000 2.130 264 E HA -0.104 4.246 4.350 -0.000 0.000 0.196 264 E C 1.506 178.126 176.600 0.035 0.000 0.998 264 E CA 1.929 58.199 56.400 -0.218 0.000 0.806 264 E CB -0.417 29.099 29.700 -0.307 0.000 0.738 264 E HN 0.710 nan 8.360 nan 0.000 0.459 265 G N 0.072 109.057 108.800 0.309 0.000 2.920 265 G HA2 0.078 4.038 3.960 -0.000 0.000 0.208 265 G HA3 0.078 4.038 3.960 -0.000 0.000 0.208 265 G C 0.239 175.252 174.900 0.188 0.000 1.159 265 G CA -0.182 45.094 45.100 0.294 0.000 0.784 265 G HN 0.120 nan 8.290 nan 0.000 0.535 266 L N 1.361 122.680 121.223 0.161 0.000 2.272 266 L HA 0.297 4.637 4.340 -0.000 0.000 0.289 266 L C -1.013 175.890 176.870 0.056 0.000 1.032 266 L CA -1.929 52.964 54.840 0.089 0.000 0.810 266 L CB 2.231 44.334 42.059 0.073 0.000 1.205 266 L HN -0.082 nan 8.230 nan 0.000 0.422 267 P HA -0.132 nan 4.420 nan 0.000 0.216 267 P C -0.290 177.023 177.300 0.022 0.000 1.153 267 P CA 1.263 64.382 63.100 0.031 0.000 0.848 267 P CB 0.111 31.828 31.700 0.029 0.000 0.787 268 K N -0.694 119.719 120.400 0.022 0.000 2.375 268 K HA 0.529 4.849 4.320 -0.000 0.000 0.249 268 K C -3.021 173.591 176.600 0.019 0.000 0.942 268 K CA -2.671 53.627 56.287 0.018 0.000 0.806 268 K CB 1.352 33.862 32.500 0.016 0.000 1.227 268 K HN -0.264 nan 8.250 nan 0.000 0.430 269 P HA -0.036 nan 4.420 nan 0.000 0.263 269 P C -0.555 176.753 177.300 0.014 0.000 1.175 269 P CA 0.179 63.292 63.100 0.023 0.000 0.761 269 P CB 0.331 32.055 31.700 0.040 0.000 0.794 270 L N 2.677 123.897 121.223 -0.006 0.000 2.350 270 L HA 0.336 4.676 4.340 -0.000 0.000 0.275 270 L C 0.726 177.539 176.870 -0.095 0.000 1.099 270 L CA 0.134 54.951 54.840 -0.038 0.000 0.808 270 L CB 0.619 42.650 42.059 -0.047 0.000 1.149 270 L HN 0.290 nan 8.230 nan 0.000 0.442 271 T N 4.320 118.795 114.554 -0.131 0.000 2.864 271 T HA 0.614 4.964 4.350 -0.000 0.000 0.299 271 T C -0.379 174.198 174.700 -0.205 0.000 1.011 271 T CA -0.446 61.478 62.100 -0.292 0.000 0.975 271 T CB 0.827 69.565 68.868 -0.216 0.000 0.962 271 T HN 0.234 nan 8.240 nan 0.000 0.448 272 L N 2.521 123.600 121.223 -0.239 0.000 2.333 272 L HA 0.769 5.109 4.340 -0.000 0.000 0.269 272 L C 0.142 177.010 176.870 -0.003 0.000 1.010 272 L CA -1.104 53.679 54.840 -0.095 0.000 0.818 272 L CB 1.800 43.822 42.059 -0.063 0.000 1.306 272 L HN 0.360 nan 8.230 nan 0.000 0.430 273 R N 1.316 121.874 120.500 0.096 0.000 2.533 273 R HA 0.198 4.538 4.340 -0.000 0.000 0.288 273 R C -1.530 174.926 176.300 0.259 0.000 1.039 273 R CA -0.592 55.637 56.100 0.216 0.000 0.909 273 R CB 1.689 32.078 30.300 0.148 0.000 1.195 273 R HN 0.763 nan 8.270 nan 0.000 0.438 274 W N 6.878 128.305 121.300 0.211 0.000 2.469 274 W HA 0.058 4.719 4.660 0.001 0.000 0.321 274 W C -0.765 175.820 176.519 0.109 0.000 1.415 274 W CA 0.886 58.331 57.345 0.167 0.000 1.308 274 W CB 0.383 29.962 29.460 0.199 0.000 1.368 274 W HN 0.786 nan 8.180 nan 0.000 0.546 275 E N 0.000 120.036 120.200 -0.273 0.000 2.725 275 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 275 E CA 0.000 56.319 56.400 -0.134 0.000 0.976 275 E CB 0.000 29.691 29.700 -0.016 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440