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 3fqw_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFFT SVSRPGRGEP RFIAVGYVDD TQFVRFDSDA ASQRMEPRAP DATA SEQUENCE WIEQEGPEYW DGETRKVKAH SQTHRVDLGT LRGYYNQSEA GSHTVQRMYG DATA SEQUENCE cDVGSDWRFL RGYHQYAYDG KDYIALKEDL RSWTAADMAA QTTKHKWEAA DATA SEQUENCE HVAEQLRAYL EGTcVEWLRR YLENGKETLQ RTDAPKTHMT HHAVSDHEAT DATA SEQUENCE LRcWALSFYP AEITLTWQRD GEDQTQDTEL VETRPAGDGT FQKWAAVVVP DATA SEQUENCE SGQEQRYTcH VQHEGLPKPL TLRWE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 1 G C 0.000 174.864 174.900 -0.060 0.000 0.946 1 G CA 0.000 45.088 45.100 -0.020 0.000 0.502 2 S N 0.497 116.106 115.700 -0.152 0.000 2.614 2 S HA 0.695 5.164 4.470 -0.001 0.000 0.265 2 S C -0.657 173.704 174.600 -0.398 0.000 1.303 2 S CA -0.260 57.866 58.200 -0.124 0.000 1.000 2 S CB 0.511 63.667 63.200 -0.073 0.000 0.935 2 S HN 0.504 nan 8.310 nan 0.000 0.551 3 H N -0.206 118.860 119.070 -0.006 0.000 2.985 3 H HA 0.578 5.133 4.556 -0.001 0.000 0.360 3 H C -0.792 174.524 175.328 -0.021 0.000 1.221 3 H CA -0.621 55.404 56.048 -0.038 0.000 1.121 3 H CB 1.950 31.625 29.762 -0.145 0.000 1.854 3 H HN 0.708 nan 8.280 nan 0.000 0.551 4 S N 0.916 116.709 115.700 0.154 0.000 2.588 4 S HA 0.622 5.091 4.470 -0.001 0.000 0.275 4 S C -0.746 173.960 174.600 0.177 0.000 1.130 4 S CA -0.970 57.322 58.200 0.152 0.000 0.855 4 S CB 2.838 66.150 63.200 0.188 0.000 1.116 4 S HN 0.596 nan 8.310 nan 0.000 0.472 5 M N 1.818 121.533 119.600 0.191 0.000 2.321 5 M HA 0.623 5.102 4.480 -0.001 0.000 0.315 5 M C -1.441 175.006 176.300 0.246 0.000 1.052 5 M CA -0.332 55.113 55.300 0.242 0.000 0.936 5 M CB 1.614 34.379 32.600 0.276 0.000 1.639 5 M HN 0.876 nan 8.290 nan 0.000 0.433 6 R N 3.166 123.793 120.500 0.212 0.000 2.673 6 R HA 0.525 4.865 4.340 -0.001 0.000 0.281 6 R C -2.043 174.170 176.300 -0.144 0.000 0.991 6 R CA -0.704 55.455 56.100 0.099 0.000 0.896 6 R CB 2.241 32.624 30.300 0.139 0.000 1.201 6 R HN 0.629 nan 8.270 nan 0.000 0.457 7 Y N 1.289 121.430 120.300 -0.265 0.000 2.393 7 Y HA 0.487 5.036 4.550 -0.001 0.000 0.341 7 Y C -0.590 174.869 175.900 -0.735 0.000 0.988 7 Y CA -0.596 57.234 58.100 -0.450 0.000 1.078 7 Y CB 1.596 39.695 38.460 -0.600 0.000 1.203 7 Y HN 0.394 nan 8.280 nan 0.000 0.453 8 F N 3.336 123.070 119.950 -0.359 0.000 2.518 8 F HA 0.582 5.109 4.527 0.000 0.000 0.323 8 F C -1.171 174.335 175.800 -0.491 0.000 1.129 8 F CA -0.966 56.900 58.000 -0.224 0.000 0.920 8 F CB 1.195 40.155 39.000 -0.066 0.000 1.160 8 F HN 0.226 nan 8.300 nan 0.000 0.440 9 F N 0.925 120.970 119.950 0.158 0.000 2.529 9 F HA 0.606 5.132 4.527 -0.001 0.000 0.320 9 F C -0.173 175.722 175.800 0.159 0.000 1.118 9 F CA -0.810 57.257 58.000 0.113 0.000 0.915 9 F CB 2.401 41.572 39.000 0.286 0.000 1.161 9 F HN 0.213 nan 8.300 nan 0.000 0.445 10 T N 1.712 116.386 114.554 0.199 0.000 2.841 10 T HA 0.519 4.868 4.350 -0.001 0.000 0.285 10 T C -0.740 174.117 174.700 0.261 0.000 0.991 10 T CA -0.821 61.389 62.100 0.184 0.000 0.966 10 T CB 1.528 70.441 68.868 0.075 0.000 0.962 10 T HN 0.442 nan 8.240 nan 0.000 0.438 11 S N 2.056 117.959 115.700 0.340 0.000 2.502 11 S HA 0.678 5.147 4.470 -0.001 0.000 0.304 11 S C -0.526 174.202 174.600 0.214 0.000 1.097 11 S CA -0.719 57.706 58.200 0.375 0.000 1.045 11 S CB 1.422 64.926 63.200 0.507 0.000 1.019 11 S HN 0.519 nan 8.310 nan 0.000 0.481 12 V N 3.250 123.274 119.914 0.183 0.000 2.443 12 V HA 0.433 4.552 4.120 -0.001 0.000 0.293 12 V C 0.287 176.455 176.094 0.122 0.000 1.021 12 V CA -0.923 61.451 62.300 0.123 0.000 0.848 12 V CB 1.605 33.475 31.823 0.078 0.000 0.998 12 V HN 0.990 nan 8.190 nan 0.000 0.424 13 S N 5.118 120.893 115.700 0.126 0.000 2.572 13 S HA 0.462 4.932 4.470 -0.001 0.000 0.279 13 S C 0.016 174.664 174.600 0.080 0.000 1.341 13 S CA -0.472 57.800 58.200 0.118 0.000 1.043 13 S CB 0.548 63.840 63.200 0.153 0.000 0.887 13 S HN 0.710 nan 8.310 nan 0.000 0.516 14 R N 2.492 123.036 120.500 0.073 0.000 2.494 14 R HA 0.306 4.645 4.340 -0.001 0.000 0.284 14 R C -2.239 174.089 176.300 0.047 0.000 1.525 14 R CA -1.696 54.435 56.100 0.051 0.000 1.460 14 R CB 0.848 31.178 30.300 0.050 0.000 1.134 14 R HN 0.492 nan 8.270 nan 0.000 0.592 15 P HA -0.158 nan 4.420 nan 0.000 0.219 15 P C 1.358 178.678 177.300 0.034 0.000 1.146 15 P CA 1.150 64.277 63.100 0.046 0.000 0.808 15 P CB 0.357 32.084 31.700 0.045 0.000 0.779 16 G N -1.275 107.541 108.800 0.026 0.000 2.408 16 G HA2 -0.156 3.803 3.960 -0.001 0.000 0.217 16 G HA3 -0.156 3.803 3.960 -0.001 0.000 0.217 16 G C 0.694 175.608 174.900 0.022 0.000 1.150 16 G CA 0.193 45.305 45.100 0.021 0.000 0.776 16 G HN 0.317 nan 8.290 nan 0.000 0.542 17 R N -1.980 118.535 120.500 0.026 0.000 2.764 17 R HA 0.473 4.813 4.340 -0.001 0.000 0.250 17 R C -0.028 176.291 176.300 0.031 0.000 1.122 17 R CA 0.229 56.344 56.100 0.025 0.000 1.022 17 R CB 0.312 30.625 30.300 0.020 0.000 1.266 17 R HN 0.995 nan 8.270 nan 0.000 0.454 18 G N 2.311 111.130 108.800 0.032 0.000 2.660 18 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.215 18 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.215 18 G C -0.916 174.012 174.900 0.046 0.000 1.345 18 G CA -0.184 44.938 45.100 0.037 0.000 0.877 18 G HN 0.637 nan 8.290 nan 0.000 0.549 19 E N 0.775 121.008 120.200 0.055 0.000 2.254 19 E HA 0.516 4.866 4.350 -0.001 0.000 0.261 19 E C -2.267 174.387 176.600 0.090 0.000 1.051 19 E CA -1.553 54.888 56.400 0.067 0.000 0.902 19 E CB 0.790 30.529 29.700 0.064 0.000 1.168 19 E HN 0.343 nan 8.360 nan 0.000 0.423 20 P HA 0.028 nan 4.420 nan 0.000 0.269 20 P C -0.754 176.654 177.300 0.179 0.000 1.209 20 P CA -0.148 63.038 63.100 0.145 0.000 0.776 20 P CB 0.469 32.274 31.700 0.176 0.000 0.876 21 R N 2.590 123.191 120.500 0.168 0.000 2.442 21 R HA 0.346 4.685 4.340 -0.001 0.000 0.291 21 R C -1.345 175.129 176.300 0.291 0.000 1.069 21 R CA 0.257 56.468 56.100 0.185 0.000 1.022 21 R CB -0.670 29.700 30.300 0.115 0.000 0.976 21 R HN 0.395 nan 8.270 nan 0.000 0.443 22 F N 5.910 125.958 119.950 0.163 0.000 2.539 22 F HA 0.572 5.099 4.527 -0.001 0.000 0.318 22 F C -1.392 174.553 175.800 0.242 0.000 1.135 22 F CA -1.003 57.127 58.000 0.216 0.000 0.915 22 F CB 1.116 40.256 39.000 0.232 0.000 1.176 22 F HN 0.431 nan 8.300 nan 0.000 0.440 23 I N 5.671 125.954 120.570 -0.479 0.000 2.499 23 I HA 0.691 4.860 4.170 -0.001 0.000 0.288 23 I C -0.890 174.884 176.117 -0.570 0.000 1.048 23 I CA -0.845 60.224 61.300 -0.385 0.000 1.062 23 I CB 1.957 39.864 38.000 -0.156 0.000 1.238 23 I HN 0.779 nan 8.210 nan 0.000 0.426 24 A N 6.214 128.753 122.820 -0.468 0.000 2.355 24 A HA 0.918 5.237 4.320 -0.001 0.000 0.317 24 A C -0.835 176.581 177.584 -0.281 0.000 1.094 24 A CA -0.593 51.161 52.037 -0.472 0.000 0.764 24 A CB 1.742 20.485 19.000 -0.429 0.000 1.230 24 A HN 0.598 nan 8.150 nan 0.000 0.448 25 V N -0.508 119.239 119.914 -0.278 0.000 2.876 25 V HA 0.982 5.101 4.120 -0.001 0.000 0.312 25 V C 0.053 176.024 176.094 -0.206 0.000 1.085 25 V CA -0.123 62.046 62.300 -0.219 0.000 0.945 25 V CB 1.474 33.199 31.823 -0.163 0.000 1.017 25 V HN 1.488 nan 8.190 nan 0.000 0.428 26 G N 1.900 110.423 108.800 -0.461 0.000 2.452 26 G HA2 0.716 4.675 3.960 -0.001 0.000 0.324 26 G HA3 0.716 4.675 3.960 -0.001 0.000 0.324 26 G C -1.968 172.629 174.900 -0.504 0.000 1.214 26 G CA -0.682 43.980 45.100 -0.731 0.000 0.947 26 G HN 0.687 nan 8.290 nan 0.000 0.478 27 Y N 0.218 120.551 120.300 0.054 0.000 2.462 27 Y HA 0.529 5.078 4.550 -0.002 0.000 0.346 27 Y C -0.097 176.075 175.900 0.453 0.000 0.976 27 Y CA -0.789 57.528 58.100 0.362 0.000 1.044 27 Y CB 2.918 41.552 38.460 0.289 0.000 1.230 27 Y HN 0.360 nan 8.280 nan 0.000 0.455 28 V N 4.278 124.540 119.914 0.580 0.000 2.384 28 V HA 0.277 4.397 4.120 -0.001 0.000 0.287 28 V C -0.247 176.071 176.094 0.373 0.000 1.020 28 V CA -0.728 61.768 62.300 0.327 0.000 0.850 28 V CB 0.904 32.777 31.823 0.083 0.000 0.987 28 V HN 0.980 nan 8.190 nan 0.000 0.436 29 D N 3.522 124.104 120.400 0.303 0.000 3.574 29 D HA -0.238 4.401 4.640 -0.001 0.000 0.153 29 D C 0.460 176.932 176.300 0.287 0.000 0.965 29 D CA 1.791 55.944 54.000 0.254 0.000 1.047 29 D CB -0.298 40.669 40.800 0.278 0.000 0.492 29 D HN 0.712 nan 8.370 nan 0.000 0.492 30 D N 0.614 121.192 120.400 0.297 0.000 2.395 30 D HA 0.161 4.800 4.640 -0.001 0.000 0.226 30 D C -0.312 176.412 176.300 0.707 0.000 1.146 30 D CA 0.387 54.602 54.000 0.359 0.000 0.830 30 D CB 0.090 40.922 40.800 0.054 0.000 0.958 30 D HN 0.046 nan 8.370 nan 0.000 0.501 31 T N 0.938 115.914 114.554 0.703 0.000 2.788 31 T HA 0.165 4.514 4.350 -0.001 0.000 0.296 31 T C 0.059 175.023 174.700 0.439 0.000 1.009 31 T CA -0.571 61.875 62.100 0.578 0.000 0.949 31 T CB 2.158 71.344 68.868 0.530 0.000 0.946 31 T HN -0.003 nan 8.240 nan 0.000 0.453 32 Q N 2.685 122.541 119.800 0.093 0.000 2.337 32 Q HA 0.235 4.575 4.340 -0.001 0.000 0.270 32 Q C -0.094 175.853 176.000 -0.087 0.000 1.002 32 Q CA 0.029 55.581 55.803 -0.420 0.000 0.888 32 Q CB 0.300 28.688 28.738 -0.583 0.000 1.222 32 Q HN 0.827 nan 8.270 nan 0.000 0.400 33 F N 2.611 122.381 119.950 -0.299 0.000 2.834 33 F HA 0.320 4.846 4.527 -0.001 0.000 0.332 33 F C -0.603 175.048 175.800 -0.249 0.000 1.056 33 F CA -0.297 57.485 58.000 -0.365 0.000 1.178 33 F CB 0.347 39.027 39.000 -0.533 0.000 1.037 33 F HN 0.214 nan 8.300 nan 0.000 0.580 34 V N 0.437 119.906 119.914 -0.742 0.000 3.188 34 V HA 0.925 5.044 4.120 -0.001 0.000 0.305 34 V C -1.166 174.745 176.094 -0.304 0.000 1.232 34 V CA -1.190 60.871 62.300 -0.398 0.000 1.043 34 V CB 1.982 33.610 31.823 -0.325 0.000 1.068 34 V HN 0.560 nan 8.190 nan 0.000 0.439 35 R N 1.186 121.612 120.500 -0.123 0.000 2.710 35 R HA 0.829 5.168 4.340 -0.001 0.000 0.270 35 R C -1.934 174.399 176.300 0.055 0.000 1.021 35 R CA -0.586 55.461 56.100 -0.089 0.000 0.889 35 R CB 1.554 31.773 30.300 -0.135 0.000 1.243 35 R HN 0.982 nan 8.270 nan 0.000 0.464 36 F N 1.294 121.189 119.950 -0.092 0.000 2.561 36 F HA 0.518 5.045 4.527 -0.000 0.000 0.313 36 F C -1.535 174.231 175.800 -0.057 0.000 1.126 36 F CA -0.561 57.429 58.000 -0.016 0.000 0.918 36 F CB 2.272 41.329 39.000 0.094 0.000 1.199 36 F HN 0.714 nan 8.300 nan 0.000 0.444 37 D N 2.860 123.002 120.400 -0.431 0.000 2.593 37 D HA 0.187 4.826 4.640 -0.001 0.000 0.251 37 D C 0.578 176.679 176.300 -0.332 0.000 1.140 37 D CA -0.119 53.748 54.000 -0.222 0.000 0.855 37 D CB 2.187 42.883 40.800 -0.173 0.000 1.267 37 D HN 0.540 nan 8.370 nan 0.000 0.532 38 S N 2.534 118.276 115.700 0.070 0.000 2.442 38 S HA -0.166 4.303 4.470 -0.001 0.000 0.236 38 S C 1.038 175.652 174.600 0.023 0.000 1.007 38 S CA 0.835 59.138 58.200 0.172 0.000 0.965 38 S CB 0.074 63.507 63.200 0.389 0.000 0.773 38 S HN 0.403 nan 8.310 nan 0.000 0.504 39 D N 2.029 122.421 120.400 -0.013 0.000 2.347 39 D HA 0.392 5.031 4.640 -0.001 0.000 0.213 39 D C 0.888 177.146 176.300 -0.070 0.000 0.985 39 D CA 0.639 54.624 54.000 -0.025 0.000 0.879 39 D CB -0.057 40.734 40.800 -0.014 0.000 0.919 39 D HN 0.611 nan 8.370 nan 0.000 0.526 40 A N 0.088 122.826 122.820 -0.136 0.000 2.287 40 A HA 0.578 4.897 4.320 -0.001 0.000 0.273 40 A C 1.416 178.918 177.584 -0.137 0.000 1.091 40 A CA 0.269 52.215 52.037 -0.151 0.000 0.817 40 A CB 0.740 19.613 19.000 -0.211 0.000 1.069 40 A HN 0.103 nan 8.150 nan 0.000 0.492 41 A N 0.244 122.998 122.820 -0.111 0.000 1.970 41 A HA 0.031 4.350 4.320 -0.001 0.000 0.216 41 A C 2.348 179.882 177.584 -0.084 0.000 1.170 41 A CA 1.950 53.939 52.037 -0.081 0.000 0.645 41 A CB -0.995 17.967 19.000 -0.063 0.000 0.816 41 A HN 1.570 nan 8.150 nan 0.000 0.447 42 S N -1.562 114.069 115.700 -0.115 0.000 2.383 42 S HA -0.168 4.301 4.470 -0.001 0.000 0.227 42 S C 0.903 175.466 174.600 -0.061 0.000 1.026 42 S CA 1.168 59.313 58.200 -0.091 0.000 0.981 42 S CB -0.308 62.826 63.200 -0.110 0.000 0.818 42 S HN 0.523 nan 8.310 nan 0.000 0.472 43 Q N 0.361 120.082 119.800 -0.132 0.000 2.475 43 Q HA -0.143 4.196 4.340 -0.001 0.000 0.280 43 Q C -0.540 175.586 176.000 0.210 0.000 1.234 43 Q CA 1.023 56.812 55.803 -0.022 0.000 0.873 43 Q CB -1.667 27.127 28.738 0.093 0.000 1.256 43 Q HN 0.761 nan 8.270 nan 0.000 0.475 44 R N -0.626 119.932 120.500 0.097 0.000 2.837 44 R HA 0.580 4.919 4.340 -0.001 0.000 0.271 44 R C 0.050 176.561 176.300 0.352 0.000 0.993 44 R CA -1.291 54.969 56.100 0.267 0.000 0.931 44 R CB 0.958 31.327 30.300 0.116 0.000 1.206 44 R HN 0.081 nan 8.270 nan 0.000 0.474 45 M N 1.889 121.770 119.600 0.469 0.000 2.252 45 M HA 0.033 4.513 4.480 -0.001 0.000 0.348 45 M C -0.708 175.755 176.300 0.271 0.000 1.334 45 M CA 1.273 56.829 55.300 0.427 0.000 1.071 45 M CB 0.299 33.157 32.600 0.430 0.000 1.763 45 M HN 0.396 nan 8.290 nan 0.000 0.452 46 E N 6.079 126.353 120.200 0.124 0.000 2.256 46 E HA 0.522 4.872 4.350 -0.001 0.000 0.267 46 E C -2.533 174.019 176.600 -0.080 0.000 0.892 46 E CA -2.174 54.147 56.400 -0.132 0.000 0.775 46 E CB 1.272 30.881 29.700 -0.151 0.000 1.207 46 E HN 0.433 nan 8.360 nan 0.000 0.420 47 P HA 0.166 nan 4.420 nan 0.000 0.275 47 P C -0.176 177.048 177.300 -0.127 0.000 1.227 47 P CA -0.358 62.707 63.100 -0.058 0.000 0.781 47 P CB 0.811 32.426 31.700 -0.140 0.000 0.906 48 R N 0.606 121.018 120.500 -0.147 0.000 2.549 48 R HA 0.550 4.889 4.340 -0.001 0.000 0.361 48 R C -0.190 175.985 176.300 -0.208 0.000 0.969 48 R CA -0.291 55.704 56.100 -0.174 0.000 1.158 48 R CB 0.518 30.707 30.300 -0.186 0.000 1.456 48 R HN 0.565 nan 8.270 nan 0.000 0.540 49 A N 0.435 123.066 122.820 -0.314 0.000 2.549 49 A HA 0.623 4.942 4.320 -0.001 0.000 0.297 49 A C -2.310 174.988 177.584 -0.476 0.000 1.061 49 A CA -1.162 50.599 52.037 -0.460 0.000 0.690 49 A CB 1.879 20.380 19.000 -0.831 0.000 1.287 49 A HN -0.184 nan 8.150 nan 0.000 0.402 50 P HA -0.135 nan 4.420 nan 0.000 0.216 50 P C 1.350 178.610 177.300 -0.066 0.000 1.150 50 P CA 1.670 64.702 63.100 -0.114 0.000 0.837 50 P CB -0.062 31.642 31.700 0.007 0.000 0.786 51 W N -1.397 119.925 121.300 0.036 0.000 2.699 51 W HA 0.089 4.748 4.660 -0.001 0.000 0.249 51 W C 1.219 177.762 176.519 0.039 0.000 1.280 51 W CA -0.026 57.335 57.345 0.028 0.000 1.345 51 W CB -1.278 28.183 29.460 0.000 0.000 1.128 51 W HN -0.071 nan 8.180 nan 0.000 0.642 52 I N 1.582 122.042 120.570 -0.183 0.000 3.030 52 I HA -0.049 4.120 4.170 -0.001 0.000 0.270 52 I C 2.219 178.455 176.117 0.199 0.000 1.211 52 I CA 1.037 62.318 61.300 -0.032 0.000 1.479 52 I CB -0.253 37.653 38.000 -0.157 0.000 1.105 52 I HN -0.151 nan 8.210 nan 0.000 0.447 53 E N 0.269 120.560 120.200 0.152 0.000 2.204 53 E HA -0.291 4.059 4.350 -0.001 0.000 0.195 53 E C 1.887 178.640 176.600 0.254 0.000 0.990 53 E CA 1.271 57.798 56.400 0.211 0.000 0.821 53 E CB -0.138 29.594 29.700 0.054 0.000 0.750 53 E HN 0.697 nan 8.360 nan 0.000 0.477 54 Q N 0.972 120.884 119.800 0.188 0.000 2.364 54 Q HA -0.054 4.285 4.340 -0.001 0.000 0.207 54 Q C 0.160 176.265 176.000 0.175 0.000 0.970 54 Q CA 0.567 56.467 55.803 0.163 0.000 0.888 54 Q CB -0.030 28.785 28.738 0.127 0.000 0.951 54 Q HN 0.048 nan 8.270 nan 0.000 0.469 55 E N 1.764 122.062 120.200 0.163 0.000 2.413 55 E HA 0.132 4.481 4.350 -0.001 0.000 0.263 55 E C 0.294 177.048 176.600 0.257 0.000 1.015 55 E CA 0.645 57.052 56.400 0.013 0.000 0.916 55 E CB 0.653 29.952 29.700 -0.669 0.000 0.947 55 E HN 0.375 nan 8.360 nan 0.000 0.440 56 G N 2.410 111.339 108.800 0.215 0.000 2.563 56 G HA2 0.214 4.173 3.960 -0.001 0.000 0.283 56 G HA3 0.214 4.173 3.960 -0.001 0.000 0.283 56 G C -1.668 173.459 174.900 0.378 0.000 1.309 56 G CA -0.974 44.295 45.100 0.282 0.000 1.022 56 G HN 0.274 nan 8.290 nan 0.000 0.501 57 P HA -0.052 nan 4.420 nan 0.000 0.216 57 P C 1.451 178.906 177.300 0.260 0.000 1.150 57 P CA 1.249 64.535 63.100 0.311 0.000 0.837 57 P CB 0.217 32.035 31.700 0.198 0.000 0.786 58 E N -1.630 118.691 120.200 0.201 0.000 2.077 58 E HA -0.234 4.116 4.350 -0.001 0.000 0.193 58 E C 2.001 178.676 176.600 0.126 0.000 0.989 58 E CA 0.971 57.460 56.400 0.148 0.000 0.800 58 E CB -0.727 29.055 29.700 0.135 0.000 0.746 58 E HN 0.318 nan 8.360 nan 0.000 0.452 59 Y N 0.162 120.463 120.300 0.003 0.000 2.070 59 Y HA -0.280 4.269 4.550 -0.002 0.000 0.280 59 Y C 1.809 177.593 175.900 -0.194 0.000 1.148 59 Y CA 1.848 59.848 58.100 -0.166 0.000 1.125 59 Y CB -0.413 37.864 38.460 -0.305 0.000 0.975 59 Y HN 0.047 nan 8.280 nan 0.000 0.492 60 W N 0.609 122.057 121.300 0.245 0.000 2.363 60 W HA -0.148 4.512 4.660 -0.001 0.000 0.296 60 W C 2.327 178.862 176.519 0.027 0.000 1.212 60 W CA 1.399 58.823 57.345 0.132 0.000 1.260 60 W CB -0.655 28.918 29.460 0.188 0.000 1.131 60 W HN 0.219 nan 8.180 nan 0.000 0.530 61 D N -0.473 120.062 120.400 0.226 0.000 2.097 61 D HA -0.143 4.497 4.640 -0.001 0.000 0.195 61 D C 2.462 178.780 176.300 0.031 0.000 0.989 61 D CA 2.168 56.243 54.000 0.124 0.000 0.827 61 D CB -0.727 40.135 40.800 0.103 0.000 0.966 61 D HN 0.017 nan 8.370 nan 0.000 0.456 62 G N -0.062 108.713 108.800 -0.042 0.000 2.418 62 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.217 62 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.217 62 G C 1.596 176.393 174.900 -0.171 0.000 1.158 62 G CA 0.661 45.691 45.100 -0.117 0.000 0.771 62 G HN 0.207 nan 8.290 nan 0.000 0.545 63 E N 0.395 120.435 120.200 -0.266 0.000 2.106 63 E HA -0.071 4.279 4.350 -0.001 0.000 0.192 63 E C 2.772 179.328 176.600 -0.073 0.000 0.984 63 E CA 1.208 57.455 56.400 -0.255 0.000 0.806 63 E CB -0.734 28.723 29.700 -0.405 0.000 0.750 63 E HN 0.326 nan 8.360 nan 0.000 0.458 64 T N 1.171 115.742 114.554 0.028 0.000 2.708 64 T HA -0.155 4.194 4.350 -0.001 0.000 0.266 64 T C 1.960 176.649 174.700 -0.018 0.000 1.037 64 T CA 1.495 63.644 62.100 0.082 0.000 1.146 64 T CB -0.110 68.859 68.868 0.169 0.000 0.865 64 T HN 0.166 nan 8.240 nan 0.000 0.435 65 R N 1.112 121.598 120.500 -0.023 0.000 2.083 65 R HA -0.107 4.233 4.340 -0.001 0.000 0.237 65 R C 2.259 178.509 176.300 -0.084 0.000 1.137 65 R CA 1.621 57.691 56.100 -0.050 0.000 0.951 65 R CB -0.081 30.195 30.300 -0.041 0.000 0.851 65 R HN 0.293 nan 8.270 nan 0.000 0.434 66 K N -0.006 120.345 120.400 -0.082 0.000 2.057 66 K HA -0.090 4.230 4.320 -0.001 0.000 0.206 66 K C 2.039 178.651 176.600 0.021 0.000 1.050 66 K CA 1.571 57.829 56.287 -0.049 0.000 0.935 66 K CB -0.024 32.438 32.500 -0.063 0.000 0.715 66 K HN 0.237 nan 8.250 nan 0.000 0.439 67 V N -0.789 119.081 119.914 -0.074 0.000 2.548 67 V HA -0.157 3.962 4.120 -0.001 0.000 0.249 67 V C 1.793 177.699 176.094 -0.314 0.000 1.055 67 V CA 1.334 63.572 62.300 -0.103 0.000 1.065 67 V CB -0.470 31.291 31.823 -0.104 0.000 0.681 67 V HN 0.134 nan 8.190 nan 0.000 0.462 68 K N 1.156 121.322 120.400 -0.390 0.000 2.057 68 K HA 0.018 4.337 4.320 -0.001 0.000 0.207 68 K C 2.449 178.846 176.600 -0.339 0.000 1.049 68 K CA 1.543 57.575 56.287 -0.425 0.000 0.931 68 K CB -0.533 31.826 32.500 -0.234 0.000 0.714 68 K HN 0.585 nan 8.250 nan 0.000 0.440 69 A N 1.199 123.883 122.820 -0.227 0.000 1.902 69 A HA -0.200 4.120 4.320 -0.001 0.000 0.217 69 A C 1.818 179.224 177.584 -0.296 0.000 1.181 69 A CA 1.325 53.229 52.037 -0.221 0.000 0.623 69 A CB -0.753 18.137 19.000 -0.183 0.000 0.818 69 A HN 0.323 nan 8.150 nan 0.000 0.443 70 H N -0.772 118.058 119.070 -0.401 0.000 2.352 70 H HA -0.129 4.426 4.556 -0.001 0.000 0.299 70 H C 2.685 177.564 175.328 -0.747 0.000 1.097 70 H CA 1.739 57.473 56.048 -0.524 0.000 1.311 70 H CB -0.139 29.319 29.762 -0.506 0.000 1.377 70 H HN 0.601 nan 8.280 nan 0.000 0.504 71 S N 0.191 115.333 115.700 -0.930 0.000 2.370 71 S HA -0.160 4.309 4.470 -0.001 0.000 0.226 71 S C 2.065 176.381 174.600 -0.473 0.000 1.033 71 S CA 1.152 58.608 58.200 -1.239 0.000 1.011 71 S CB 0.083 62.427 63.200 -1.428 0.000 0.852 71 S HN 0.362 nan 8.310 nan 0.000 0.457 72 Q N 0.414 120.012 119.800 -0.336 0.000 2.123 72 Q HA -0.024 4.315 4.340 -0.001 0.000 0.199 72 Q C 2.402 178.340 176.000 -0.104 0.000 0.966 72 Q CA 1.639 57.340 55.803 -0.170 0.000 0.845 72 Q CB -1.375 27.275 28.738 -0.146 0.000 0.907 72 Q HN 0.564 nan 8.270 nan 0.000 0.439 73 T N 0.556 115.029 114.554 -0.135 0.000 2.684 73 T HA -0.163 4.186 4.350 -0.001 0.000 0.267 73 T C 1.646 176.429 174.700 0.138 0.000 1.036 73 T CA 1.453 63.533 62.100 -0.034 0.000 1.148 73 T CB -0.339 68.472 68.868 -0.095 0.000 0.863 73 T HN 0.489 nan 8.240 nan 0.000 0.436 74 H N 0.181 119.254 119.070 0.004 0.000 2.387 74 H HA -0.005 4.551 4.556 -0.001 0.000 0.299 74 H C 2.754 178.120 175.328 0.063 0.000 1.090 74 H CA 1.046 57.149 56.048 0.091 0.000 1.332 74 H CB 0.067 29.918 29.762 0.148 0.000 1.386 74 H HN 0.177 nan 8.280 nan 0.000 0.516 75 R N 1.086 121.671 120.500 0.142 0.000 2.083 75 R HA -0.139 4.200 4.340 -0.001 0.000 0.237 75 R C 2.178 178.506 176.300 0.046 0.000 1.137 75 R CA 1.675 57.823 56.100 0.081 0.000 0.951 75 R CB -0.345 29.973 30.300 0.030 0.000 0.851 75 R HN 0.093 nan 8.270 nan 0.000 0.434 76 V N 1.760 121.688 119.914 0.023 0.000 2.343 76 V HA -0.238 3.882 4.120 -0.001 0.000 0.247 76 V C 1.804 177.878 176.094 -0.033 0.000 1.051 76 V CA 2.127 64.420 62.300 -0.011 0.000 1.036 76 V CB -0.573 31.238 31.823 -0.020 0.000 0.654 76 V HN 0.388 nan 8.190 nan 0.000 0.451 77 D N 0.180 120.586 120.400 0.009 0.000 2.104 77 D HA -0.169 4.470 4.640 -0.001 0.000 0.194 77 D C 2.128 178.362 176.300 -0.109 0.000 0.994 77 D CA 1.287 55.265 54.000 -0.037 0.000 0.830 77 D CB -0.364 40.499 40.800 0.106 0.000 0.959 77 D HN 0.337 nan 8.370 nan 0.000 0.452 78 L N 0.479 121.693 121.223 -0.014 0.000 2.079 78 L HA -0.136 4.203 4.340 -0.001 0.000 0.210 78 L C 2.541 179.369 176.870 -0.071 0.000 1.081 78 L CA 1.536 56.378 54.840 0.002 0.000 0.752 78 L CB -0.627 41.495 42.059 0.105 0.000 0.896 78 L HN 0.106 nan 8.230 nan 0.000 0.433 79 G N -1.167 107.589 108.800 -0.073 0.000 2.404 79 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.215 79 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.215 79 G C 1.558 176.337 174.900 -0.202 0.000 1.174 79 G CA 1.199 46.240 45.100 -0.098 0.000 0.780 79 G HN 0.294 nan 8.290 nan 0.000 0.537 80 T N 1.518 115.900 114.554 -0.287 0.000 2.684 80 T HA -0.074 4.275 4.350 -0.001 0.000 0.267 80 T C 2.443 176.683 174.700 -0.767 0.000 1.036 80 T CA 1.096 62.879 62.100 -0.528 0.000 1.148 80 T CB -0.250 68.283 68.868 -0.559 0.000 0.863 80 T HN 0.138 nan 8.240 nan 0.000 0.436 81 L N 0.398 121.247 121.223 -0.623 0.000 2.083 81 L HA -0.043 4.297 4.340 -0.001 0.000 0.209 81 L C 2.848 179.545 176.870 -0.289 0.000 1.083 81 L CA 1.218 55.698 54.840 -0.601 0.000 0.752 81 L CB -0.474 40.961 42.059 -1.041 0.000 0.899 81 L HN 0.143 nan 8.230 nan 0.000 0.433 82 R N 0.177 120.537 120.500 -0.233 0.000 2.105 82 R HA -0.164 4.175 4.340 -0.001 0.000 0.239 82 R C 2.201 178.475 176.300 -0.043 0.000 1.135 82 R CA 1.587 57.627 56.100 -0.100 0.000 0.967 82 R CB -0.431 29.820 30.300 -0.081 0.000 0.861 82 R HN 0.417 nan 8.270 nan 0.000 0.442 83 G N -0.564 108.166 108.800 -0.117 0.000 2.394 83 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.214 83 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.214 83 G C 0.940 175.850 174.900 0.016 0.000 1.176 83 G CA 0.332 45.393 45.100 -0.065 0.000 0.786 83 G HN 0.258 nan 8.290 nan 0.000 0.533 84 Y N 0.173 120.371 120.300 -0.169 0.000 2.151 84 Y HA -0.102 4.447 4.550 -0.001 0.000 0.284 84 Y C 2.235 177.934 175.900 -0.335 0.000 1.166 84 Y CA 0.373 58.291 58.100 -0.304 0.000 1.163 84 Y CB -0.849 37.321 38.460 -0.483 0.000 0.974 84 Y HN 0.311 nan 8.280 nan 0.000 0.511 85 Y N -0.356 120.015 120.300 0.119 0.000 2.466 85 Y HA 0.108 4.658 4.550 -0.001 0.000 0.272 85 Y C 1.052 176.990 175.900 0.065 0.000 1.169 85 Y CA 0.037 58.195 58.100 0.096 0.000 1.285 85 Y CB -0.443 38.096 38.460 0.131 0.000 1.078 85 Y HN 0.127 nan 8.280 nan 0.000 0.523 86 N N 1.194 119.978 118.700 0.140 0.000 2.740 86 N HA -0.234 4.505 4.740 -0.001 0.000 0.248 86 N C -0.853 174.719 175.510 0.103 0.000 1.062 86 N CA 0.589 53.697 53.050 0.095 0.000 0.704 86 N CB -1.049 37.487 38.487 0.081 0.000 0.968 86 N HN 0.493 nan 8.380 nan 0.000 0.547 87 Q N -0.355 119.507 119.800 0.104 0.000 2.205 87 Q HA 0.447 4.786 4.340 -0.001 0.000 0.249 87 Q C 0.229 176.284 176.000 0.091 0.000 0.948 87 Q CA -0.590 55.276 55.803 0.104 0.000 0.895 87 Q CB 1.323 30.108 28.738 0.078 0.000 1.249 87 Q HN 0.336 nan 8.270 nan 0.000 0.458 88 S N 0.258 116.027 115.700 0.116 0.000 2.573 88 S HA -0.040 4.429 4.470 -0.001 0.000 0.277 88 S C 0.612 175.280 174.600 0.115 0.000 1.346 88 S CA -0.076 58.184 58.200 0.100 0.000 1.034 88 S CB 0.494 63.751 63.200 0.095 0.000 0.879 88 S HN 0.614 nan 8.310 nan 0.000 0.528 89 E N 2.070 122.320 120.200 0.082 0.000 2.482 89 E HA 0.006 4.355 4.350 -0.001 0.000 0.196 89 E C 1.771 178.423 176.600 0.088 0.000 1.047 89 E CA 0.603 57.052 56.400 0.082 0.000 0.869 89 E CB -0.096 29.636 29.700 0.053 0.000 0.836 89 E HN 0.704 nan 8.360 nan 0.000 0.520 90 A N 1.361 124.230 122.820 0.081 0.000 2.021 90 A HA 0.114 4.433 4.320 -0.001 0.000 0.216 90 A C 1.413 179.025 177.584 0.047 0.000 1.163 90 A CA 0.767 52.838 52.037 0.056 0.000 0.676 90 A CB -0.060 18.965 19.000 0.042 0.000 0.818 90 A HN 0.205 nan 8.150 nan 0.000 0.453 91 G N -0.637 108.205 108.800 0.070 0.000 2.425 91 G HA2 0.428 4.387 3.960 -0.001 0.000 0.302 91 G HA3 0.428 4.387 3.960 -0.001 0.000 0.302 91 G C -0.145 174.690 174.900 -0.108 0.000 1.159 91 G CA 0.267 45.341 45.100 -0.043 0.000 0.865 91 G HN 0.232 nan 8.290 nan 0.000 0.515 92 S N 0.167 115.729 115.700 -0.229 0.000 2.537 92 S HA 0.496 4.966 4.470 -0.001 0.000 0.275 92 S C -0.339 173.997 174.600 -0.440 0.000 1.272 92 S CA -0.663 57.430 58.200 -0.179 0.000 1.050 92 S CB 0.199 63.339 63.200 -0.101 0.000 0.961 92 S HN 0.586 nan 8.310 nan 0.000 0.496 93 H N 1.524 120.598 119.070 0.006 0.000 2.949 93 H HA 0.476 5.031 4.556 -0.001 0.000 0.356 93 H C -0.790 174.526 175.328 -0.020 0.000 1.212 93 H CA -0.670 55.347 56.048 -0.052 0.000 1.136 93 H CB 1.902 31.674 29.762 0.016 0.000 1.869 93 H HN 0.532 nan 8.280 nan 0.000 0.556 94 T N 1.579 116.148 114.554 0.026 0.000 2.861 94 T HA 0.353 4.702 4.350 -0.001 0.000 0.287 94 T C -0.341 174.400 174.700 0.068 0.000 1.003 94 T CA -0.597 61.524 62.100 0.035 0.000 0.977 94 T CB 1.895 70.749 68.868 -0.023 0.000 0.996 94 T HN 0.156 nan 8.240 nan 0.000 0.448 95 V N 3.468 123.421 119.914 0.065 0.000 2.513 95 V HA 0.505 4.625 4.120 -0.001 0.000 0.299 95 V C -0.468 175.524 176.094 -0.170 0.000 1.035 95 V CA -0.646 61.600 62.300 -0.089 0.000 0.889 95 V CB 1.868 33.548 31.823 -0.237 0.000 0.988 95 V HN 0.832 nan 8.190 nan 0.000 0.440 96 Q N 3.602 123.256 119.800 -0.242 0.000 2.375 96 Q HA 0.686 5.026 4.340 -0.001 0.000 0.271 96 Q C -0.834 175.062 176.000 -0.174 0.000 1.074 96 Q CA -0.728 55.023 55.803 -0.086 0.000 0.808 96 Q CB 3.171 31.928 28.738 0.032 0.000 1.327 96 Q HN 0.623 nan 8.270 nan 0.000 0.441 97 R N 2.344 122.907 120.500 0.106 0.000 2.604 97 R HA 0.593 4.933 4.340 -0.001 0.000 0.281 97 R C -1.777 174.692 176.300 0.281 0.000 1.020 97 R CA -0.568 55.635 56.100 0.172 0.000 0.899 97 R CB 1.711 32.190 30.300 0.299 0.000 1.205 97 R HN 0.612 nan 8.270 nan 0.000 0.450 98 M N 5.109 124.797 119.600 0.146 0.000 2.386 98 M HA 0.362 4.842 4.480 -0.001 0.000 0.293 98 M C -2.101 174.265 176.300 0.109 0.000 1.120 98 M CA -0.615 54.667 55.300 -0.030 0.000 0.909 98 M CB 1.900 34.414 32.600 -0.144 0.000 1.661 98 M HN 0.719 nan 8.290 nan 0.000 0.452 99 Y N 1.431 121.810 120.300 0.131 0.000 2.625 99 Y HA 0.947 5.497 4.550 -0.001 0.000 0.338 99 Y C -0.537 175.502 175.900 0.231 0.000 1.123 99 Y CA -0.541 57.706 58.100 0.245 0.000 1.046 99 Y CB 1.196 39.854 38.460 0.330 0.000 1.299 99 Y HN 0.936 nan 8.280 nan 0.000 0.464 100 G N -0.665 108.258 108.800 0.205 0.000 2.315 100 G HA2 0.489 4.449 3.960 -0.001 0.000 0.294 100 G HA3 0.489 4.449 3.960 -0.001 0.000 0.294 100 G C -1.740 172.806 174.900 -0.590 0.000 1.300 100 G CA -0.445 44.647 45.100 -0.013 0.000 0.843 100 G HN 1.617 nan 8.290 nan 0.000 0.527 101 c N -0.737 117.714 118.600 -0.249 0.000 2.797 101 c HA 0.889 5.458 4.570 -0.001 0.000 0.306 101 c C -1.321 172.753 174.090 -0.027 0.000 1.207 101 c CA -1.259 54.963 56.329 -0.179 0.000 1.507 101 c CB 1.674 44.203 42.510 0.031 0.000 2.028 101 c HN 0.699 nan 8.230 nan 0.000 0.475 102 D N 1.288 121.656 120.400 -0.054 0.000 2.248 102 D HA 0.658 5.297 4.640 -0.001 0.000 0.246 102 D C -0.117 176.118 176.300 -0.107 0.000 1.027 102 D CA -0.080 53.914 54.000 -0.010 0.000 0.853 102 D CB 2.127 42.943 40.800 0.027 0.000 1.243 102 D HN 0.908 nan 8.370 nan 0.000 0.462 103 V N -1.278 118.622 119.914 -0.024 0.000 2.864 103 V HA 0.956 5.075 4.120 -0.001 0.000 0.314 103 V C 0.599 176.732 176.094 0.066 0.000 1.073 103 V CA -0.788 61.517 62.300 0.009 0.000 0.956 103 V CB 1.548 33.395 31.823 0.040 0.000 1.023 103 V HN 0.490 nan 8.190 nan 0.000 0.435 104 G N 1.239 110.096 108.800 0.095 0.000 2.535 104 G HA2 0.385 4.344 3.960 -0.001 0.000 0.282 104 G HA3 0.385 4.344 3.960 -0.001 0.000 0.282 104 G C 0.815 175.848 174.900 0.223 0.000 1.350 104 G CA 0.137 45.302 45.100 0.109 0.000 1.039 104 G HN 0.981 nan 8.290 nan 0.000 0.509 105 S N 0.310 116.110 115.700 0.166 0.000 2.419 105 S HA -0.137 4.332 4.470 -0.001 0.000 0.235 105 S C 1.727 176.439 174.600 0.186 0.000 1.019 105 S CA 1.689 60.005 58.200 0.194 0.000 0.982 105 S CB -0.201 63.051 63.200 0.086 0.000 0.789 105 S HN 0.775 nan 8.310 nan 0.000 0.490 106 D N -1.274 119.212 120.400 0.143 0.000 2.328 106 D HA -0.056 4.583 4.640 -0.001 0.000 0.226 106 D C -0.201 176.221 176.300 0.203 0.000 1.066 106 D CA -0.193 53.845 54.000 0.064 0.000 0.861 106 D CB -0.541 40.285 40.800 0.043 0.000 0.912 106 D HN 0.355 nan 8.370 nan 0.000 0.521 107 W N -0.694 120.630 121.300 0.039 0.000 3.520 107 W HA -0.265 4.394 4.660 -0.001 0.000 0.305 107 W C 0.861 177.403 176.519 0.038 0.000 1.150 107 W CA 0.220 57.586 57.345 0.034 0.000 0.656 107 W CB -2.496 26.963 29.460 -0.001 0.000 2.198 107 W HN 0.382 nan 8.180 nan 0.000 1.417 108 R N 0.540 121.184 120.500 0.240 0.000 2.500 108 R HA 0.573 4.912 4.340 -0.001 0.000 0.275 108 R C 0.103 176.509 176.300 0.177 0.000 1.051 108 R CA -0.212 55.999 56.100 0.186 0.000 1.088 108 R CB 0.090 30.476 30.300 0.144 0.000 1.063 108 R HN 0.186 nan 8.270 nan 0.000 0.511 109 F N 2.008 121.990 119.950 0.053 0.000 2.623 109 F HA 0.087 4.613 4.527 -0.001 0.000 0.386 109 F C 0.754 176.582 175.800 0.047 0.000 1.068 109 F CA 0.239 58.260 58.000 0.037 0.000 1.265 109 F CB 0.590 39.599 39.000 0.016 0.000 1.026 109 F HN 0.448 nan 8.300 nan 0.000 0.568 110 L N 5.697 126.507 121.223 -0.688 0.000 2.519 110 L HA 0.362 4.701 4.340 -0.001 0.000 0.194 110 L C 0.223 176.632 176.870 -0.768 0.000 1.072 110 L CA 0.935 55.485 54.840 -0.483 0.000 0.845 110 L CB -0.248 41.672 42.059 -0.233 0.000 1.138 110 L HN 0.781 nan 8.230 nan 0.000 0.487 111 R N -1.894 117.957 120.500 -1.082 0.000 2.690 111 R HA 0.616 4.955 4.340 -0.001 0.000 0.269 111 R C -1.010 175.086 176.300 -0.340 0.000 1.037 111 R CA -0.500 55.252 56.100 -0.581 0.000 0.877 111 R CB 0.706 30.952 30.300 -0.089 0.000 1.255 111 R HN -0.007 nan 8.270 nan 0.000 0.467 112 G N 0.753 109.636 108.800 0.138 0.000 2.605 112 G HA2 0.752 4.712 3.960 -0.001 0.000 0.296 112 G HA3 0.752 4.712 3.960 -0.001 0.000 0.296 112 G C -1.775 173.217 174.900 0.154 0.000 1.304 112 G CA -0.924 44.225 45.100 0.081 0.000 0.941 112 G HN 0.605 nan 8.290 nan 0.000 0.475 113 Y N -1.722 118.737 120.300 0.265 0.000 2.581 113 Y HA 0.778 5.327 4.550 -0.001 0.000 0.337 113 Y C -0.935 175.203 175.900 0.395 0.000 1.108 113 Y CA -1.547 56.711 58.100 0.263 0.000 1.033 113 Y CB 1.850 40.423 38.460 0.189 0.000 1.318 113 Y HN 0.832 nan 8.280 nan 0.000 0.459 114 H N 1.325 120.662 119.070 0.446 0.000 3.287 114 H HA 0.417 4.972 4.556 -0.001 0.000 0.330 114 H C -1.754 173.884 175.328 0.515 0.000 1.064 114 H CA -0.418 55.921 56.048 0.486 0.000 1.544 114 H CB 1.188 31.187 29.762 0.395 0.000 1.918 114 H HN 0.800 nan 8.280 nan 0.000 0.477 115 Q N 4.052 124.058 119.800 0.344 0.000 2.451 115 Q HA 0.362 4.702 4.340 -0.001 0.000 0.281 115 Q C -1.654 174.580 176.000 0.390 0.000 1.099 115 Q CA -1.258 54.802 55.803 0.428 0.000 0.806 115 Q CB 3.061 32.002 28.738 0.339 0.000 1.419 115 Q HN 0.576 nan 8.270 nan 0.000 0.427 116 Y N -0.039 120.465 120.300 0.340 0.000 2.457 116 Y HA 0.710 5.260 4.550 -0.001 0.000 0.343 116 Y C -1.722 174.361 175.900 0.304 0.000 0.994 116 Y CA -0.643 57.652 58.100 0.325 0.000 1.031 116 Y CB 2.384 41.104 38.460 0.433 0.000 1.246 116 Y HN 0.965 nan 8.280 nan 0.000 0.449 117 A N 4.384 127.347 122.820 0.238 0.000 2.435 117 A HA 0.619 4.939 4.320 -0.001 0.000 0.304 117 A C -2.594 175.134 177.584 0.240 0.000 1.064 117 A CA -0.566 51.645 52.037 0.291 0.000 0.727 117 A CB 1.139 20.238 19.000 0.165 0.000 1.284 117 A HN 0.681 nan 8.150 nan 0.000 0.415 118 Y N 1.333 121.720 120.300 0.145 0.000 2.341 118 Y HA 0.434 4.983 4.550 -0.001 0.000 0.338 118 Y C -0.116 175.796 175.900 0.020 0.000 0.965 118 Y CA -0.868 57.252 58.100 0.033 0.000 1.108 118 Y CB 1.098 39.542 38.460 -0.027 0.000 1.180 118 Y HN 0.886 nan 8.280 nan 0.000 0.458 119 D N 4.520 124.651 120.400 -0.449 0.000 2.701 119 D HA -0.190 4.449 4.640 -0.001 0.000 0.235 119 D C 1.150 177.358 176.300 -0.155 0.000 1.155 119 D CA 1.937 55.712 54.000 -0.375 0.000 0.649 119 D CB -1.134 39.338 40.800 -0.547 0.000 1.050 119 D HN 1.234 nan 8.370 nan 0.000 0.425 120 G N -0.826 107.936 108.800 -0.063 0.000 2.159 120 G HA2 -0.357 3.603 3.960 -0.001 0.000 0.256 120 G HA3 -0.357 3.603 3.960 -0.001 0.000 0.256 120 G C 0.266 175.181 174.900 0.025 0.000 0.977 120 G CA 0.787 45.879 45.100 -0.013 0.000 0.652 120 G HN 0.510 nan 8.290 nan 0.000 0.531 121 K N 0.400 120.833 120.400 0.054 0.000 2.318 121 K HA 0.449 4.768 4.320 -0.001 0.000 0.249 121 K C -0.838 175.867 176.600 0.176 0.000 0.942 121 K CA -1.167 55.177 56.287 0.096 0.000 0.808 121 K CB 1.282 33.831 32.500 0.081 0.000 1.189 121 K HN 0.019 nan 8.250 nan 0.000 0.428 122 D N 1.473 121.974 120.400 0.168 0.000 2.583 122 D HA -0.112 4.527 4.640 -0.001 0.000 0.232 122 D C -0.063 176.412 176.300 0.292 0.000 1.128 122 D CA 0.802 54.931 54.000 0.214 0.000 0.859 122 D CB 0.338 41.230 40.800 0.154 0.000 1.169 122 D HN 0.482 nan 8.370 nan 0.000 0.481 123 Y N 2.629 123.062 120.300 0.222 0.000 2.891 123 Y HA 0.390 4.940 4.550 -0.001 0.000 0.228 123 Y C 0.111 176.078 175.900 0.112 0.000 1.000 123 Y CA -0.026 58.196 58.100 0.203 0.000 1.491 123 Y CB 0.589 39.236 38.460 0.313 0.000 1.394 123 Y HN 0.414 nan 8.280 nan 0.000 0.477 124 I N 1.006 121.710 120.570 0.224 0.000 2.686 124 I HA 0.685 4.854 4.170 -0.001 0.000 0.295 124 I C -1.726 174.635 176.117 0.407 0.000 1.114 124 I CA -0.999 60.357 61.300 0.093 0.000 1.038 124 I CB 2.008 39.842 38.000 -0.277 0.000 1.238 124 I HN 0.242 nan 8.210 nan 0.000 0.420 125 A N 6.324 129.427 122.820 0.471 0.000 2.486 125 A HA 0.639 4.958 4.320 -0.001 0.000 0.300 125 A C -1.672 176.268 177.584 0.593 0.000 1.048 125 A CA -0.551 51.825 52.037 0.566 0.000 0.696 125 A CB 1.650 20.868 19.000 0.364 0.000 1.278 125 A HN 0.639 nan 8.150 nan 0.000 0.405 126 L N 1.831 123.331 121.223 0.463 0.000 2.410 126 L HA 0.301 4.641 4.340 -0.001 0.000 0.273 126 L C 0.486 177.365 176.870 0.015 0.000 1.152 126 L CA 0.509 55.287 54.840 -0.103 0.000 0.855 126 L CB 0.145 42.094 42.059 -0.183 0.000 1.129 126 L HN 0.704 nan 8.230 nan 0.000 0.463 127 K N 3.404 123.754 120.400 -0.083 0.000 2.120 127 K HA 0.048 4.368 4.320 -0.001 0.000 0.245 127 K C 0.756 177.366 176.600 0.017 0.000 1.024 127 K CA -0.279 56.009 56.287 0.002 0.000 0.906 127 K CB 0.568 33.059 32.500 -0.014 0.000 1.051 127 K HN 0.671 nan 8.250 nan 0.000 0.491 128 E N 1.218 121.453 120.200 0.058 0.000 2.265 128 E HA -0.211 4.138 4.350 -0.001 0.000 0.196 128 E C 0.954 177.599 176.600 0.075 0.000 0.996 128 E CA 1.451 57.904 56.400 0.089 0.000 0.832 128 E CB 0.097 29.848 29.700 0.085 0.000 0.756 128 E HN 0.571 nan 8.360 nan 0.000 0.491 129 D N 0.330 120.747 120.400 0.028 0.000 2.350 129 D HA -0.195 4.444 4.640 -0.001 0.000 0.216 129 D C 1.079 177.370 176.300 -0.015 0.000 0.968 129 D CA 0.452 54.460 54.000 0.013 0.000 0.894 129 D CB -0.418 40.378 40.800 -0.007 0.000 0.909 129 D HN 0.377 nan 8.370 nan 0.000 0.520 130 L N -1.612 119.585 121.223 -0.043 0.000 4.001 130 L HA -0.306 4.033 4.340 -0.001 0.000 0.413 130 L C 1.149 177.916 176.870 -0.171 0.000 1.185 130 L CA 0.604 55.385 54.840 -0.099 0.000 0.963 130 L CB -1.658 40.383 42.059 -0.030 0.000 1.976 130 L HN 0.186 nan 8.230 nan 0.000 0.939 131 R N -1.849 118.533 120.500 -0.198 0.000 2.470 131 R HA 0.256 4.595 4.340 -0.001 0.000 0.210 131 R C 0.583 176.714 176.300 -0.282 0.000 0.873 131 R CA 0.483 56.473 56.100 -0.184 0.000 1.015 131 R CB 0.755 31.006 30.300 -0.082 0.000 1.348 131 R HN 0.228 nan 8.270 nan 0.000 0.650 132 S N -0.354 115.158 115.700 -0.313 0.000 2.664 132 S HA 0.474 4.944 4.470 -0.001 0.000 0.304 132 S C -1.297 173.064 174.600 -0.399 0.000 1.099 132 S CA -0.647 57.405 58.200 -0.246 0.000 1.003 132 S CB 1.327 64.484 63.200 -0.070 0.000 1.092 132 S HN 0.127 nan 8.310 nan 0.000 0.525 133 W N 0.435 121.767 121.300 0.054 0.000 2.702 133 W HA 0.437 5.096 4.660 -0.002 0.000 0.331 133 W C -0.461 176.064 176.519 0.010 0.000 1.049 133 W CA -0.618 56.759 57.345 0.054 0.000 1.230 133 W CB 1.494 30.976 29.460 0.036 0.000 1.408 133 W HN 0.353 nan 8.180 nan 0.000 0.492 134 T N 3.079 117.806 114.554 0.289 0.000 2.781 134 T HA 0.555 4.904 4.350 -0.001 0.000 0.305 134 T C -0.089 174.666 174.700 0.093 0.000 1.001 134 T CA -0.338 61.853 62.100 0.151 0.000 0.950 134 T CB 0.334 69.281 68.868 0.133 0.000 0.955 134 T HN 0.455 nan 8.240 nan 0.000 0.471 135 A N 2.360 125.168 122.820 -0.020 0.000 2.276 135 A HA 0.744 5.063 4.320 -0.001 0.000 0.316 135 A C 1.258 178.760 177.584 -0.138 0.000 1.229 135 A CA -0.689 51.245 52.037 -0.172 0.000 0.851 135 A CB 0.600 19.430 19.000 -0.284 0.000 1.165 135 A HN 0.890 nan 8.150 nan 0.000 0.513 136 A N 2.230 124.965 122.820 -0.143 0.000 2.021 136 A HA 0.325 4.644 4.320 -0.001 0.000 0.216 136 A C 0.742 178.295 177.584 -0.052 0.000 1.163 136 A CA 1.649 53.655 52.037 -0.052 0.000 0.676 136 A CB -0.247 18.762 19.000 0.015 0.000 0.818 136 A HN 0.914 nan 8.150 nan 0.000 0.453 137 D N -4.085 116.248 120.400 -0.112 0.000 2.812 137 D HA 0.311 4.951 4.640 -0.001 0.000 0.318 137 D C 0.490 176.690 176.300 -0.167 0.000 1.234 137 D CA -0.620 53.335 54.000 -0.074 0.000 0.989 137 D CB -0.170 40.657 40.800 0.045 0.000 1.442 137 D HN -0.168 nan 8.370 nan 0.000 0.537 138 M N -0.039 119.474 119.600 -0.144 0.000 2.349 138 M HA 0.177 4.656 4.480 -0.001 0.000 0.266 138 M C 1.962 178.062 176.300 -0.334 0.000 1.076 138 M CA 1.355 56.531 55.300 -0.207 0.000 1.126 138 M CB -1.444 31.066 32.600 -0.151 0.000 1.392 138 M HN 0.658 nan 8.290 nan 0.000 0.440 139 A N 0.645 123.241 122.820 -0.375 0.000 1.877 139 A HA -0.012 4.308 4.320 -0.001 0.000 0.216 139 A C 2.445 179.703 177.584 -0.545 0.000 1.186 139 A CA 2.183 53.880 52.037 -0.567 0.000 0.620 139 A CB -0.973 17.687 19.000 -0.566 0.000 0.822 139 A HN 0.451 nan 8.150 nan 0.000 0.443 140 A N -1.101 121.328 122.820 -0.651 0.000 1.972 140 A HA -0.194 4.125 4.320 -0.001 0.000 0.219 140 A C 2.120 179.299 177.584 -0.675 0.000 1.169 140 A CA 2.146 53.550 52.037 -1.055 0.000 0.635 140 A CB -0.480 17.805 19.000 -1.191 0.000 0.810 140 A HN 0.560 nan 8.150 nan 0.000 0.446 141 Q N -0.253 119.247 119.800 -0.501 0.000 2.084 141 Q HA -0.115 4.224 4.340 -0.001 0.000 0.202 141 Q C 1.981 177.689 176.000 -0.487 0.000 0.978 141 Q CA 2.488 58.016 55.803 -0.457 0.000 0.844 141 Q CB -0.903 27.639 28.738 -0.328 0.000 0.898 141 Q HN 0.565 nan 8.270 nan 0.000 0.426 142 T N -0.293 113.996 114.554 -0.441 0.000 2.684 142 T HA -0.150 4.199 4.350 -0.001 0.000 0.267 142 T C 1.707 176.190 174.700 -0.361 0.000 1.036 142 T CA 1.839 63.715 62.100 -0.373 0.000 1.148 142 T CB -0.651 67.880 68.868 -0.560 0.000 0.863 142 T HN 0.408 nan 8.240 nan 0.000 0.436 143 T N 1.563 115.835 114.554 -0.470 0.000 2.720 143 T HA -0.109 4.240 4.350 -0.001 0.000 0.268 143 T C 1.955 176.187 174.700 -0.780 0.000 1.037 143 T CA 1.363 63.099 62.100 -0.607 0.000 1.144 143 T CB -0.187 68.257 68.868 -0.707 0.000 0.864 143 T HN 0.441 nan 8.240 nan 0.000 0.444 144 K N 0.053 120.030 120.400 -0.705 0.000 2.057 144 K HA -0.185 4.135 4.320 -0.001 0.000 0.207 144 K C 2.187 178.571 176.600 -0.361 0.000 1.049 144 K CA 1.317 57.224 56.287 -0.634 0.000 0.931 144 K CB -0.145 32.051 32.500 -0.507 0.000 0.714 144 K HN 0.376 nan 8.250 nan 0.000 0.440 145 H N 0.737 119.678 119.070 -0.216 0.000 2.387 145 H HA -0.100 4.455 4.556 -0.001 0.000 0.299 145 H C 2.011 177.286 175.328 -0.088 0.000 1.090 145 H CA 1.466 57.441 56.048 -0.121 0.000 1.332 145 H CB -0.022 29.670 29.762 -0.116 0.000 1.386 145 H HN 0.266 nan 8.280 nan 0.000 0.516 146 K N -0.084 120.318 120.400 0.004 0.000 2.057 146 K HA -0.164 4.156 4.320 -0.001 0.000 0.207 146 K C 1.878 178.580 176.600 0.170 0.000 1.049 146 K CA 1.319 57.639 56.287 0.056 0.000 0.931 146 K CB -0.029 32.490 32.500 0.032 0.000 0.714 146 K HN 0.148 nan 8.250 nan 0.000 0.440 147 W N 1.673 122.836 121.300 -0.227 0.000 2.518 147 W HA 0.018 4.677 4.660 -0.002 0.000 0.273 147 W C 1.754 178.206 176.519 -0.110 0.000 1.247 147 W CA 0.454 57.642 57.345 -0.262 0.000 1.288 147 W CB -0.453 28.634 29.460 -0.622 0.000 1.107 147 W HN 0.244 nan 8.180 nan 0.000 0.586 148 E N 0.161 120.448 120.200 0.145 0.000 2.031 148 E HA -0.165 4.185 4.350 -0.001 0.000 0.193 148 E C 2.346 178.925 176.600 -0.035 0.000 0.994 148 E CA 1.638 58.118 56.400 0.133 0.000 0.800 148 E CB -0.549 29.242 29.700 0.152 0.000 0.752 148 E HN 0.094 nan 8.360 nan 0.000 0.447 149 A N 1.128 123.924 122.820 -0.040 0.000 2.024 149 A HA -0.092 4.227 4.320 -0.001 0.000 0.220 149 A C 2.157 179.593 177.584 -0.247 0.000 1.164 149 A CA 1.629 53.586 52.037 -0.134 0.000 0.643 149 A CB -0.367 18.604 19.000 -0.050 0.000 0.806 149 A HN 0.266 nan 8.150 nan 0.000 0.451 150 A N -1.770 120.974 122.820 -0.127 0.000 2.379 150 A HA 0.319 4.638 4.320 -0.001 0.000 0.236 150 A C 0.532 178.124 177.584 0.015 0.000 1.272 150 A CA 0.283 52.287 52.037 -0.054 0.000 0.886 150 A CB -0.602 18.386 19.000 -0.021 0.000 0.962 150 A HN 0.622 nan 8.150 nan 0.000 0.504 151 H N -1.801 117.294 119.070 0.042 0.000 2.776 151 H HA -0.155 4.401 4.556 -0.001 0.000 0.300 151 H C 1.210 176.550 175.328 0.020 0.000 1.161 151 H CA 0.628 56.700 56.048 0.040 0.000 1.147 151 H CB -2.116 27.649 29.762 0.005 0.000 1.366 151 H HN 0.329 nan 8.280 nan 0.000 0.397 152 V N 0.207 120.176 119.914 0.092 0.000 2.343 152 V HA -0.266 3.854 4.120 -0.001 0.000 0.247 152 V C 2.713 178.876 176.094 0.115 0.000 1.051 152 V CA 2.164 64.453 62.300 -0.019 0.000 1.036 152 V CB -0.664 30.979 31.823 -0.300 0.000 0.654 152 V HN 0.696 nan 8.190 nan 0.000 0.451 153 A N -0.372 122.635 122.820 0.312 0.000 1.933 153 A HA -0.253 4.066 4.320 -0.001 0.000 0.218 153 A C 2.152 179.733 177.584 -0.004 0.000 1.175 153 A CA 1.908 53.994 52.037 0.081 0.000 0.628 153 A CB -0.463 18.479 19.000 -0.097 0.000 0.814 153 A HN 0.638 nan 8.150 nan 0.000 0.444 154 E N -0.400 119.826 120.200 0.043 0.000 2.058 154 E HA -0.244 4.105 4.350 -0.001 0.000 0.194 154 E C 2.304 178.894 176.600 -0.016 0.000 0.997 154 E CA 1.545 57.953 56.400 0.014 0.000 0.801 154 E CB -0.203 29.527 29.700 0.049 0.000 0.746 154 E HN 0.743 nan 8.360 nan 0.000 0.450 155 Q N 0.281 120.067 119.800 -0.023 0.000 2.079 155 Q HA -0.117 4.222 4.340 -0.001 0.000 0.200 155 Q C 2.371 178.340 176.000 -0.053 0.000 0.974 155 Q CA 0.914 56.685 55.803 -0.053 0.000 0.840 155 Q CB -0.034 28.647 28.738 -0.094 0.000 0.898 155 Q HN 0.308 nan 8.270 nan 0.000 0.430 156 L N 0.169 121.344 121.223 -0.080 0.000 2.056 156 L HA -0.188 4.152 4.340 -0.001 0.000 0.207 156 L C 2.676 179.556 176.870 0.016 0.000 1.078 156 L CA 1.183 55.985 54.840 -0.063 0.000 0.749 156 L CB -0.416 41.559 42.059 -0.140 0.000 0.901 156 L HN 0.194 nan 8.230 nan 0.000 0.433 157 R N 0.390 120.870 120.500 -0.034 0.000 2.091 157 R HA -0.209 4.130 4.340 -0.001 0.000 0.238 157 R C 2.311 178.568 176.300 -0.072 0.000 1.136 157 R CA 1.591 57.656 56.100 -0.058 0.000 0.959 157 R CB -0.259 29.993 30.300 -0.081 0.000 0.856 157 R HN 0.346 nan 8.270 nan 0.000 0.437 158 A N 0.048 122.844 122.820 -0.040 0.000 1.902 158 A HA -0.229 4.091 4.320 -0.001 0.000 0.217 158 A C 2.037 179.617 177.584 -0.007 0.000 1.181 158 A CA 1.447 53.461 52.037 -0.038 0.000 0.623 158 A CB -0.926 18.063 19.000 -0.019 0.000 0.818 158 A HN 0.657 nan 8.150 nan 0.000 0.443 159 Y N 0.553 120.811 120.300 -0.070 0.000 2.145 159 Y HA -0.147 4.402 4.550 -0.001 0.000 0.286 159 Y C 1.896 177.799 175.900 0.005 0.000 1.145 159 Y CA 1.949 60.026 58.100 -0.038 0.000 1.148 159 Y CB -0.354 38.063 38.460 -0.071 0.000 0.981 159 Y HN 0.197 nan 8.280 nan 0.000 0.507 160 L N 0.029 121.201 121.223 -0.084 0.000 2.093 160 L HA -0.160 4.180 4.340 -0.001 0.000 0.208 160 L C 2.156 178.955 176.870 -0.117 0.000 1.085 160 L CA 1.698 56.480 54.840 -0.097 0.000 0.755 160 L CB -0.429 41.697 42.059 0.111 0.000 0.904 160 L HN 0.267 nan 8.230 nan 0.000 0.435 161 E N -0.669 119.363 120.200 -0.280 0.000 2.400 161 E HA 0.019 4.369 4.350 -0.001 0.000 0.195 161 E C 1.646 178.115 176.600 -0.217 0.000 1.012 161 E CA 0.472 56.584 56.400 -0.481 0.000 0.875 161 E CB 0.315 29.615 29.700 -0.667 0.000 0.859 161 E HN 0.520 nan 8.360 nan 0.000 0.498 162 G N 0.354 109.059 108.800 -0.157 0.000 2.583 162 G HA2 -0.075 3.884 3.960 -0.001 0.000 0.214 162 G HA3 -0.075 3.884 3.960 -0.001 0.000 0.214 162 G C 1.323 176.193 174.900 -0.051 0.000 2.072 162 G CA 0.303 45.357 45.100 -0.077 0.000 0.745 162 G HN 0.009 nan 8.290 nan 0.000 0.762 163 T N 0.519 115.047 114.554 -0.043 0.000 2.685 163 T HA -0.262 4.087 4.350 -0.001 0.000 0.268 163 T C 2.285 176.964 174.700 -0.035 0.000 1.034 163 T CA 1.686 63.816 62.100 0.051 0.000 1.149 163 T CB -0.647 68.271 68.868 0.083 0.000 0.860 163 T HN 0.365 nan 8.240 nan 0.000 0.449 164 c N 1.685 120.022 118.600 -0.438 0.000 2.413 164 c HA -0.075 4.494 4.570 -0.001 0.000 0.277 164 c C 2.934 177.006 174.090 -0.029 0.000 1.228 164 c CA 1.234 57.370 56.329 -0.322 0.000 1.731 164 c CB -1.290 40.917 42.510 -0.504 0.000 2.042 164 c HN 0.558 nan 8.230 nan 0.000 0.468 165 V N -0.723 119.180 119.914 -0.018 0.000 2.548 165 V HA -0.080 4.039 4.120 -0.001 0.000 0.249 165 V C 2.136 178.219 176.094 -0.018 0.000 1.055 165 V CA 2.275 64.588 62.300 0.022 0.000 1.065 165 V CB -1.097 30.787 31.823 0.102 0.000 0.681 165 V HN 0.605 nan 8.190 nan 0.000 0.462 166 E N -0.181 120.024 120.200 0.009 0.000 2.072 166 E HA -0.162 4.187 4.350 -0.001 0.000 0.191 166 E C 1.848 178.320 176.600 -0.214 0.000 0.985 166 E CA 1.960 58.325 56.400 -0.059 0.000 0.801 166 E CB -0.265 29.436 29.700 0.002 0.000 0.750 166 E HN 0.780 nan 8.360 nan 0.000 0.452 167 W N 0.492 121.651 121.300 -0.235 0.000 2.476 167 W HA -0.012 4.647 4.660 -0.002 0.000 0.281 167 W C 2.030 178.094 176.519 -0.759 0.000 1.230 167 W CA 0.039 57.094 57.345 -0.485 0.000 1.287 167 W CB -0.496 28.760 29.460 -0.340 0.000 1.108 167 W HN 0.113 nan 8.180 nan 0.000 0.567 168 L N 1.348 122.449 121.223 -0.203 0.000 2.013 168 L HA -0.201 4.138 4.340 -0.001 0.000 0.212 168 L C 2.304 178.919 176.870 -0.425 0.000 1.073 168 L CA 1.977 56.693 54.840 -0.208 0.000 0.753 168 L CB -0.880 41.114 42.059 -0.108 0.000 0.890 168 L HN -0.050 nan 8.230 nan 0.000 0.432 169 R N -0.848 119.396 120.500 -0.427 0.000 2.081 169 R HA -0.179 4.160 4.340 -0.001 0.000 0.235 169 R C 2.449 178.511 176.300 -0.396 0.000 1.131 169 R CA 1.562 57.353 56.100 -0.515 0.000 0.960 169 R CB -0.533 29.669 30.300 -0.164 0.000 0.856 169 R HN 0.429 nan 8.270 nan 0.000 0.436 170 R N 0.348 120.600 120.500 -0.413 0.000 2.083 170 R HA -0.201 4.138 4.340 -0.001 0.000 0.237 170 R C 1.898 178.047 176.300 -0.251 0.000 1.137 170 R CA 1.766 57.632 56.100 -0.390 0.000 0.951 170 R CB -0.279 29.624 30.300 -0.661 0.000 0.851 170 R HN 0.198 nan 8.270 nan 0.000 0.434 171 Y N 0.983 121.129 120.300 -0.256 0.000 2.145 171 Y HA -0.159 4.390 4.550 -0.001 0.000 0.286 171 Y C 2.288 177.814 175.900 -0.624 0.000 1.145 171 Y CA 0.905 58.778 58.100 -0.378 0.000 1.148 171 Y CB -0.820 37.395 38.460 -0.409 0.000 0.981 171 Y HN 0.049 nan 8.280 nan 0.000 0.507 172 L N -0.322 120.615 121.223 -0.477 0.000 2.127 172 L HA -0.222 4.117 4.340 -0.001 0.000 0.211 172 L C 2.461 179.168 176.870 -0.271 0.000 1.089 172 L CA 1.713 56.214 54.840 -0.564 0.000 0.757 172 L CB -0.411 41.046 42.059 -1.003 0.000 0.899 172 L HN 0.150 nan 8.230 nan 0.000 0.434 173 E N 0.572 120.689 120.200 -0.138 0.000 2.028 173 E HA -0.165 4.184 4.350 -0.001 0.000 0.190 173 E C 1.927 178.496 176.600 -0.052 0.000 0.984 173 E CA 1.339 57.745 56.400 0.010 0.000 0.800 173 E CB -0.051 29.680 29.700 0.051 0.000 0.758 173 E HN 0.297 nan 8.360 nan 0.000 0.448 174 N N -0.199 118.461 118.700 -0.067 0.000 2.244 174 N HA -0.052 4.688 4.740 -0.001 0.000 0.183 174 N C 1.214 176.709 175.510 -0.026 0.000 1.016 174 N CA 1.408 54.462 53.050 0.006 0.000 0.866 174 N CB -0.383 38.172 38.487 0.114 0.000 0.980 174 N HN 0.265 nan 8.380 nan 0.000 0.430 175 G N 0.834 109.451 108.800 -0.305 0.000 3.609 175 G HA2 0.010 3.969 3.960 -0.001 0.000 0.280 175 G HA3 0.010 3.969 3.960 -0.001 0.000 0.280 175 G C 1.173 175.860 174.900 -0.355 0.000 1.155 175 G CA -0.271 44.507 45.100 -0.537 0.000 0.876 175 G HN 0.376 nan 8.290 nan 0.000 0.535 176 K N 0.311 120.607 120.400 -0.173 0.000 2.147 176 K HA -0.067 4.252 4.320 -0.001 0.000 0.205 176 K C 1.464 178.039 176.600 -0.042 0.000 1.049 176 K CA 1.093 57.327 56.287 -0.088 0.000 0.936 176 K CB -0.014 32.480 32.500 -0.010 0.000 0.722 176 K HN 0.103 nan 8.250 nan 0.000 0.446 177 E N 0.894 121.080 120.200 -0.023 0.000 2.209 177 E HA -0.144 4.205 4.350 -0.001 0.000 0.196 177 E C 1.983 178.584 176.600 0.002 0.000 0.993 177 E CA 2.013 58.417 56.400 0.007 0.000 0.819 177 E CB -0.076 29.640 29.700 0.026 0.000 0.745 177 E HN 0.771 nan 8.360 nan 0.000 0.477 178 T N -2.327 112.212 114.554 -0.026 0.000 3.056 178 T HA 0.165 4.514 4.350 -0.001 0.000 0.243 178 T C 2.186 176.837 174.700 -0.082 0.000 0.995 178 T CA -0.242 61.829 62.100 -0.048 0.000 1.091 178 T CB -0.477 68.380 68.868 -0.017 0.000 0.990 178 T HN -0.012 nan 8.240 nan 0.000 0.464 179 L N 0.813 121.959 121.223 -0.129 0.000 2.131 179 L HA 0.044 4.384 4.340 -0.001 0.000 0.210 179 L C 2.414 179.341 176.870 0.095 0.000 1.092 179 L CA 1.310 56.103 54.840 -0.079 0.000 0.759 179 L CB -0.534 41.327 42.059 -0.330 0.000 0.903 179 L HN 0.352 nan 8.230 nan 0.000 0.435 180 Q N -0.516 119.324 119.800 0.066 0.000 2.204 180 Q HA 0.133 4.472 4.340 -0.001 0.000 0.209 180 Q C 0.301 176.399 176.000 0.163 0.000 0.861 180 Q CA -0.136 55.770 55.803 0.170 0.000 0.971 180 Q CB 0.660 29.484 28.738 0.142 0.000 1.095 180 Q HN 0.258 nan 8.270 nan 0.000 0.486 181 R N 1.541 122.125 120.500 0.140 0.000 2.393 181 R HA 0.268 4.607 4.340 -0.001 0.000 0.310 181 R C -0.625 175.807 176.300 0.221 0.000 0.968 181 R CA -0.092 56.091 56.100 0.137 0.000 0.867 181 R CB 1.075 31.423 30.300 0.079 0.000 1.124 181 R HN -0.009 nan 8.270 nan 0.000 0.450 182 T N 0.229 114.922 114.554 0.232 0.000 2.867 182 T HA 0.332 4.681 4.350 -0.001 0.000 0.282 182 T C -0.634 174.239 174.700 0.289 0.000 1.000 182 T CA -0.994 61.300 62.100 0.323 0.000 1.042 182 T CB 1.521 70.554 68.868 0.275 0.000 0.973 182 T HN 0.402 nan 8.240 nan 0.000 0.465 183 D N 2.195 122.814 120.400 0.364 0.000 2.427 183 D HA 0.518 5.157 4.640 -0.001 0.000 0.226 183 D C 0.253 176.682 176.300 0.215 0.000 1.076 183 D CA -0.270 53.885 54.000 0.259 0.000 0.849 183 D CB 1.191 42.141 40.800 0.250 0.000 1.052 183 D HN 0.901 nan 8.370 nan 0.000 0.515 184 A N 3.718 126.619 122.820 0.135 0.000 2.483 184 A HA 0.399 4.718 4.320 -0.001 0.000 0.238 184 A C -2.126 175.450 177.584 -0.013 0.000 1.070 184 A CA -0.866 51.182 52.037 0.019 0.000 0.770 184 A CB -0.199 18.840 19.000 0.065 0.000 1.008 184 A HN 0.286 nan 8.150 nan 0.000 0.497 185 P HA 0.138 nan 4.420 nan 0.000 0.267 185 P C -0.791 176.561 177.300 0.087 0.000 1.205 185 P CA 0.154 63.273 63.100 0.032 0.000 0.765 185 P CB 0.308 31.905 31.700 -0.170 0.000 0.828 186 K N 2.021 122.516 120.400 0.158 0.000 2.312 186 K HA 0.320 4.639 4.320 -0.001 0.000 0.287 186 K C 0.583 177.303 176.600 0.200 0.000 1.062 186 K CA -0.229 56.145 56.287 0.145 0.000 0.934 186 K CB 0.241 32.821 32.500 0.133 0.000 1.027 186 K HN 0.490 nan 8.250 nan 0.000 0.478 187 T N 0.425 115.082 114.554 0.172 0.000 2.918 187 T HA 0.477 4.826 4.350 -0.001 0.000 0.286 187 T C -0.455 174.413 174.700 0.281 0.000 1.026 187 T CA -0.867 61.354 62.100 0.201 0.000 1.031 187 T CB 1.480 70.406 68.868 0.096 0.000 1.046 187 T HN 0.812 nan 8.240 nan 0.000 0.479 188 H N 1.004 120.189 119.070 0.192 0.000 2.967 188 H HA 0.525 5.080 4.556 -0.002 0.000 0.318 188 H C -2.065 173.459 175.328 0.327 0.000 1.375 188 H CA -1.226 54.936 56.048 0.191 0.000 1.132 188 H CB 1.609 31.439 29.762 0.113 0.000 1.848 188 H HN 0.785 nan 8.280 nan 0.000 0.524 189 M N 2.426 122.232 119.600 0.343 0.000 2.393 189 M HA 0.367 4.847 4.480 -0.001 0.000 0.316 189 M C -0.870 175.743 176.300 0.522 0.000 1.087 189 M CA -0.469 55.066 55.300 0.393 0.000 0.937 189 M CB 2.026 34.901 32.600 0.458 0.000 1.668 189 M HN 0.896 nan 8.290 nan 0.000 0.438 190 T N -0.313 114.481 114.554 0.400 0.000 2.950 190 T HA 0.522 4.871 4.350 -0.001 0.000 0.288 190 T C -0.888 173.632 174.700 -0.299 0.000 1.035 190 T CA -0.667 61.553 62.100 0.199 0.000 1.028 190 T CB 1.548 70.610 68.868 0.323 0.000 1.109 190 T HN 0.767 nan 8.240 nan 0.000 0.514 191 H N 0.843 119.378 119.070 -0.891 0.000 2.689 191 H HA 0.319 4.874 4.556 -0.002 0.000 0.346 191 H C -1.452 173.275 175.328 -1.002 0.000 1.037 191 H CA -0.628 54.775 56.048 -1.076 0.000 1.234 191 H CB 1.211 30.023 29.762 -1.583 0.000 1.572 191 H HN 0.813 nan 8.280 nan 0.000 0.524 192 H N 3.559 122.168 119.070 -0.768 0.000 2.970 192 H HA 0.311 4.866 4.556 -0.001 0.000 0.315 192 H C -0.189 174.774 175.328 -0.609 0.000 0.992 192 H CA -0.539 55.191 56.048 -0.529 0.000 1.363 192 H CB 1.378 30.958 29.762 -0.303 0.000 1.532 192 H HN 0.721 nan 8.280 nan 0.000 0.514 193 A N 2.492 125.041 122.820 -0.451 0.000 2.540 193 A HA 0.172 4.492 4.320 -0.001 0.000 0.239 193 A C 0.989 178.456 177.584 -0.195 0.000 1.061 193 A CA -0.093 51.769 52.037 -0.292 0.000 0.758 193 A CB 0.347 19.275 19.000 -0.120 0.000 0.991 193 A HN 0.564 nan 8.150 nan 0.000 0.502 194 V N 1.945 121.735 119.914 -0.206 0.000 3.621 194 V HA 0.172 4.292 4.120 -0.001 0.000 0.263 194 V C 0.904 176.893 176.094 -0.175 0.000 1.272 194 V CA 1.458 63.652 62.300 -0.177 0.000 1.080 194 V CB -0.573 31.135 31.823 -0.191 0.000 0.816 194 V HN 1.260 nan 8.190 nan 0.000 0.451 195 S N -0.623 114.952 115.700 -0.208 0.000 2.694 195 S HA 0.157 4.626 4.470 -0.001 0.000 0.273 195 S C -0.320 174.166 174.600 -0.190 0.000 1.180 195 S CA 0.136 58.202 58.200 -0.224 0.000 0.864 195 S CB 1.065 64.022 63.200 -0.406 0.000 1.198 195 S HN 0.189 nan 8.310 nan 0.000 0.499 196 D N 0.142 120.471 120.400 -0.120 0.000 2.336 196 D HA 0.034 4.674 4.640 -0.001 0.000 0.229 196 D C 0.968 177.309 176.300 0.068 0.000 1.061 196 D CA 0.897 54.900 54.000 0.005 0.000 0.875 196 D CB -0.690 40.154 40.800 0.074 0.000 0.904 196 D HN 0.836 nan 8.370 nan 0.000 0.525 197 H N -2.183 116.879 119.070 -0.013 0.000 3.394 197 H HA 0.438 4.994 4.556 -0.000 0.000 0.256 197 H C -0.776 174.535 175.328 -0.028 0.000 1.180 197 H CA -0.481 55.561 56.048 -0.010 0.000 1.064 197 H CB -0.084 29.674 29.762 -0.007 0.000 1.854 197 H HN 0.042 nan 8.280 nan 0.000 0.731 198 E N 1.021 121.054 120.200 -0.278 0.000 2.356 198 E HA 0.777 5.127 4.350 -0.001 0.000 0.275 198 E C -1.347 175.115 176.600 -0.231 0.000 0.904 198 E CA -0.949 55.319 56.400 -0.219 0.000 0.757 198 E CB 2.913 32.453 29.700 -0.266 0.000 1.232 198 E HN 0.415 nan 8.360 nan 0.000 0.442 199 A N 1.293 123.963 122.820 -0.251 0.000 2.572 199 A HA 0.676 4.995 4.320 -0.001 0.000 0.295 199 A C -0.894 176.463 177.584 -0.378 0.000 1.072 199 A CA -0.740 51.085 52.037 -0.354 0.000 0.691 199 A CB 1.837 20.574 19.000 -0.438 0.000 1.291 199 A HN 0.418 nan 8.150 nan 0.000 0.404 200 T N 2.348 116.676 114.554 -0.377 0.000 2.771 200 T HA 0.519 4.869 4.350 -0.001 0.000 0.291 200 T C -0.176 174.315 174.700 -0.349 0.000 0.954 200 T CA 0.060 61.964 62.100 -0.326 0.000 1.045 200 T CB 0.054 68.790 68.868 -0.220 0.000 0.917 200 T HN 0.410 nan 8.240 nan 0.000 0.484 201 L N 3.723 124.721 121.223 -0.374 0.000 2.289 201 L HA 0.598 4.937 4.340 -0.001 0.000 0.285 201 L C 0.475 177.334 176.870 -0.020 0.000 1.049 201 L CA -0.764 53.935 54.840 -0.236 0.000 0.804 201 L CB 1.202 43.114 42.059 -0.244 0.000 1.195 201 L HN 0.430 nan 8.230 nan 0.000 0.428 202 R N 2.578 123.137 120.500 0.098 0.000 2.439 202 R HA 0.417 4.756 4.340 -0.001 0.000 0.310 202 R C -1.323 175.048 176.300 0.119 0.000 0.955 202 R CA -0.446 55.667 56.100 0.023 0.000 0.853 202 R CB 1.598 31.704 30.300 -0.324 0.000 1.171 202 R HN 0.730 nan 8.270 nan 0.000 0.449 203 c N 6.618 125.311 118.600 0.156 0.000 2.285 203 c HA 0.558 5.128 4.570 -0.001 0.000 0.335 203 c C -1.007 173.066 174.090 -0.027 0.000 1.267 203 c CA -0.617 55.733 56.329 0.035 0.000 1.762 203 c CB -0.623 41.736 42.510 -0.252 0.000 2.365 203 c HN 0.888 nan 8.230 nan 0.000 0.527 204 W N 4.433 125.685 121.300 -0.080 0.000 2.520 204 W HA 0.620 5.279 4.660 -0.003 0.000 0.323 204 W C -0.034 176.516 176.519 0.052 0.000 1.062 204 W CA -0.399 56.940 57.345 -0.010 0.000 1.215 204 W CB 1.508 30.799 29.460 -0.281 0.000 1.340 204 W HN 0.916 nan 8.180 nan 0.000 0.516 205 A N 4.657 127.714 122.820 0.394 0.000 2.319 205 A HA 0.874 5.193 4.320 -0.001 0.000 0.310 205 A C -1.356 176.576 177.584 0.580 0.000 1.152 205 A CA -0.581 51.664 52.037 0.347 0.000 0.783 205 A CB 0.584 19.639 19.000 0.091 0.000 1.184 205 A HN 0.696 nan 8.150 nan 0.000 0.474 206 L N 1.243 122.763 121.223 0.496 0.000 2.354 206 L HA 0.609 4.948 4.340 -0.001 0.000 0.264 206 L C 0.945 177.993 176.870 0.296 0.000 1.008 206 L CA -0.791 54.282 54.840 0.388 0.000 0.819 206 L CB 2.024 44.259 42.059 0.294 0.000 1.339 206 L HN 0.896 nan 8.230 nan 0.000 0.420 207 S N 1.321 117.088 115.700 0.111 0.000 3.698 207 S HA -0.204 4.266 4.470 -0.001 0.000 0.338 207 S C -0.288 174.386 174.600 0.124 0.000 1.089 207 S CA 0.736 58.970 58.200 0.057 0.000 0.991 207 S CB -1.208 62.041 63.200 0.081 0.000 0.909 207 S HN 0.500 nan 8.310 nan 0.000 0.485 208 F N -0.387 119.652 119.950 0.148 0.000 2.440 208 F HA 0.837 5.363 4.527 -0.001 0.000 0.328 208 F C -0.511 175.519 175.800 0.383 0.000 1.070 208 F CA -1.349 56.718 58.000 0.112 0.000 1.011 208 F CB 0.684 39.569 39.000 -0.191 0.000 1.226 208 F HN 0.145 nan 8.300 nan 0.000 0.491 209 Y N 1.824 122.419 120.300 0.493 0.000 2.436 209 Y HA 0.482 5.031 4.550 -0.002 0.000 0.327 209 Y C -3.039 173.168 175.900 0.511 0.000 1.138 209 Y CA -2.319 56.078 58.100 0.496 0.000 1.042 209 Y CB 2.245 40.907 38.460 0.338 0.000 1.302 209 Y HN 0.446 nan 8.280 nan 0.000 0.439 210 P HA 0.257 nan 4.420 nan 0.000 0.277 210 P C -0.107 177.138 177.300 -0.092 0.000 1.276 210 P CA 0.506 63.221 63.100 -0.643 0.000 0.788 210 P CB 0.802 32.187 31.700 -0.526 0.000 1.114 211 A N -0.862 121.668 122.820 -0.484 0.000 2.015 211 A HA -0.107 4.213 4.320 -0.001 0.000 0.219 211 A C 0.646 178.212 177.584 -0.030 0.000 1.163 211 A CA 1.176 52.897 52.037 -0.527 0.000 0.646 211 A CB -1.209 16.996 19.000 -1.324 0.000 0.806 211 A HN 0.546 nan 8.150 nan 0.000 0.448 212 E N -0.477 119.634 120.200 -0.149 0.000 2.558 212 E HA 0.408 4.757 4.350 -0.001 0.000 0.255 212 E C -0.466 176.079 176.600 -0.092 0.000 0.968 212 E CA 0.717 57.036 56.400 -0.135 0.000 0.939 212 E CB 0.377 29.957 29.700 -0.200 0.000 0.921 212 E HN 0.485 nan 8.360 nan 0.000 0.477 213 I N 1.718 122.239 120.570 -0.081 0.000 2.908 213 I HA 0.290 4.459 4.170 -0.001 0.000 0.300 213 I C -1.310 174.740 176.117 -0.111 0.000 1.385 213 I CA -0.349 60.878 61.300 -0.122 0.000 1.004 213 I CB 2.280 40.075 38.000 -0.343 0.000 1.309 213 I HN 0.316 nan 8.210 nan 0.000 0.449 214 T N 6.649 121.139 114.554 -0.108 0.000 2.840 214 T HA 0.568 4.917 4.350 -0.001 0.000 0.287 214 T C -0.883 173.765 174.700 -0.088 0.000 0.991 214 T CA -0.398 61.652 62.100 -0.083 0.000 0.964 214 T CB 1.161 69.990 68.868 -0.064 0.000 0.954 214 T HN 0.262 nan 8.240 nan 0.000 0.438 215 L N 4.045 125.217 121.223 -0.085 0.000 2.333 215 L HA 0.721 5.060 4.340 -0.001 0.000 0.280 215 L C 0.304 177.124 176.870 -0.082 0.000 1.004 215 L CA -0.808 53.967 54.840 -0.108 0.000 0.820 215 L CB 1.825 43.814 42.059 -0.116 0.000 1.247 215 L HN 0.747 nan 8.230 nan 0.000 0.416 216 T N -2.015 112.485 114.554 -0.091 0.000 2.909 216 T HA 0.534 4.884 4.350 -0.001 0.000 0.299 216 T C -1.236 173.460 174.700 -0.007 0.000 1.073 216 T CA -0.702 61.395 62.100 -0.005 0.000 0.999 216 T CB 1.395 70.277 68.868 0.024 0.000 1.098 216 T HN 0.373 nan 8.240 nan 0.000 0.477 217 W N 1.214 122.604 121.300 0.151 0.000 2.496 217 W HA 0.587 5.246 4.660 -0.003 0.000 0.327 217 W C 0.279 176.916 176.519 0.197 0.000 1.086 217 W CA -0.584 56.882 57.345 0.201 0.000 1.222 217 W CB 1.695 31.258 29.460 0.172 0.000 1.304 217 W HN 0.639 nan 8.180 nan 0.000 0.547 218 Q N 2.539 122.665 119.800 0.543 0.000 2.377 218 Q HA 0.514 4.853 4.340 -0.001 0.000 0.271 218 Q C -0.740 175.403 176.000 0.239 0.000 1.077 218 Q CA -1.283 54.710 55.803 0.317 0.000 0.820 218 Q CB 3.004 31.892 28.738 0.250 0.000 1.347 218 Q HN 0.355 nan 8.270 nan 0.000 0.444 219 R N 1.703 122.224 120.500 0.035 0.000 2.393 219 R HA 0.142 4.481 4.340 -0.001 0.000 0.315 219 R C -1.049 175.162 176.300 -0.148 0.000 0.952 219 R CA -0.207 55.737 56.100 -0.259 0.000 0.842 219 R CB 0.716 30.770 30.300 -0.411 0.000 1.163 219 R HN 0.676 nan 8.270 nan 0.000 0.450 220 D N 3.463 123.776 120.400 -0.144 0.000 2.701 220 D HA -0.187 4.452 4.640 -0.001 0.000 0.235 220 D C 0.659 176.950 176.300 -0.016 0.000 1.155 220 D CA 1.883 55.844 54.000 -0.064 0.000 0.649 220 D CB -0.985 39.772 40.800 -0.072 0.000 1.050 220 D HN 1.078 nan 8.370 nan 0.000 0.425 221 G N 0.052 108.865 108.800 0.021 0.000 2.153 221 G HA2 -0.339 3.620 3.960 -0.001 0.000 0.252 221 G HA3 -0.339 3.620 3.960 -0.001 0.000 0.252 221 G C 0.062 174.964 174.900 0.003 0.000 0.994 221 G CA 0.726 45.844 45.100 0.031 0.000 0.698 221 G HN 0.662 nan 8.290 nan 0.000 0.521 222 E N 0.306 120.510 120.200 0.006 0.000 2.248 222 E HA 0.463 4.812 4.350 -0.001 0.000 0.267 222 E C -0.786 175.829 176.600 0.026 0.000 0.877 222 E CA -1.014 55.386 56.400 0.001 0.000 0.759 222 E CB 0.987 30.686 29.700 -0.002 0.000 1.182 222 E HN 0.039 nan 8.360 nan 0.000 0.418 223 D N 2.793 123.204 120.400 0.018 0.000 2.525 223 D HA -0.046 4.593 4.640 -0.001 0.000 0.235 223 D C -0.580 175.772 176.300 0.085 0.000 1.137 223 D CA 0.899 54.932 54.000 0.054 0.000 0.868 223 D CB 0.684 41.500 40.800 0.026 0.000 1.180 223 D HN 0.339 nan 8.370 nan 0.000 0.465 224 Q N 0.771 120.660 119.800 0.149 0.000 2.337 224 Q HA 0.395 4.735 4.340 -0.001 0.000 0.270 224 Q C 0.034 176.125 176.000 0.152 0.000 1.043 224 Q CA -0.557 55.331 55.803 0.143 0.000 0.794 224 Q CB 1.273 30.116 28.738 0.175 0.000 1.281 224 Q HN 0.535 nan 8.270 nan 0.000 0.446 225 T N -0.605 114.008 114.554 0.098 0.000 2.964 225 T HA 0.167 4.516 4.350 -0.001 0.000 0.249 225 T C 0.392 175.124 174.700 0.053 0.000 1.000 225 T CA -0.237 61.913 62.100 0.084 0.000 0.992 225 T CB 0.294 69.198 68.868 0.060 0.000 1.087 225 T HN 0.482 nan 8.240 nan 0.000 0.489 226 Q N 2.346 122.171 119.800 0.041 0.000 2.315 226 Q HA 0.068 4.407 4.340 -0.001 0.000 0.289 226 Q C -0.041 175.957 176.000 -0.002 0.000 1.044 226 Q CA 0.746 56.561 55.803 0.020 0.000 0.920 226 Q CB 0.111 28.862 28.738 0.022 0.000 1.214 226 Q HN 0.488 nan 8.270 nan 0.000 0.392 227 D N 0.305 120.693 120.400 -0.020 0.000 2.945 227 D HA -0.144 4.495 4.640 -0.001 0.000 0.225 227 D C -0.032 176.216 176.300 -0.087 0.000 1.158 227 D CA 1.494 55.459 54.000 -0.058 0.000 0.805 227 D CB -1.357 39.395 40.800 -0.081 0.000 1.098 227 D HN 0.714 nan 8.370 nan 0.000 0.426 228 T N -2.384 112.149 114.554 -0.034 0.000 2.940 228 T HA 0.632 4.982 4.350 -0.001 0.000 0.288 228 T C -0.300 174.428 174.700 0.046 0.000 1.033 228 T CA -0.787 61.309 62.100 -0.007 0.000 1.033 228 T CB 3.400 72.319 68.868 0.086 0.000 1.079 228 T HN 0.156 nan 8.240 nan 0.000 0.496 229 E N 0.856 121.124 120.200 0.113 0.000 2.275 229 E HA 0.537 4.887 4.350 -0.001 0.000 0.270 229 E C -2.047 174.630 176.600 0.129 0.000 0.882 229 E CA -0.971 55.501 56.400 0.120 0.000 0.758 229 E CB 1.816 31.621 29.700 0.175 0.000 1.195 229 E HN 0.586 nan 8.360 nan 0.000 0.419 230 L N 6.207 127.415 121.223 -0.024 0.000 2.342 230 L HA 0.402 4.741 4.340 -0.001 0.000 0.276 230 L C -0.953 175.727 176.870 -0.316 0.000 0.997 230 L CA -0.766 53.998 54.840 -0.127 0.000 0.838 230 L CB 1.500 43.532 42.059 -0.044 0.000 1.224 230 L HN 0.444 nan 8.230 nan 0.000 0.416 231 V N 1.218 120.745 119.914 -0.644 0.000 2.834 231 V HA 0.752 4.872 4.120 -0.001 0.000 0.301 231 V C 0.673 176.553 176.094 -0.357 0.000 1.066 231 V CA -0.146 61.779 62.300 -0.626 0.000 1.052 231 V CB 0.495 31.692 31.823 -1.044 0.000 1.021 231 V HN 0.933 nan 8.190 nan 0.000 0.480 232 E N 1.807 121.863 120.200 -0.240 0.000 2.413 232 E HA 0.318 4.667 4.350 -0.001 0.000 0.263 232 E C 0.481 177.022 176.600 -0.099 0.000 1.015 232 E CA 0.207 56.524 56.400 -0.138 0.000 0.916 232 E CB -0.297 29.343 29.700 -0.099 0.000 0.947 232 E HN 0.999 nan 8.360 nan 0.000 0.440 233 T N 3.057 117.592 114.554 -0.031 0.000 2.934 233 T HA 0.335 4.685 4.350 -0.001 0.000 0.306 233 T C 0.480 175.230 174.700 0.084 0.000 1.042 233 T CA 0.564 62.703 62.100 0.065 0.000 1.145 233 T CB -0.168 68.755 68.868 0.090 0.000 0.982 233 T HN 0.630 nan 8.240 nan 0.000 0.544 234 R N 3.019 123.602 120.500 0.139 0.000 2.725 234 R HA 0.557 4.896 4.340 -0.001 0.000 0.277 234 R C -3.295 173.096 176.300 0.152 0.000 0.987 234 R CA -2.465 53.711 56.100 0.127 0.000 0.901 234 R CB 1.469 31.800 30.300 0.052 0.000 1.207 234 R HN 0.272 nan 8.270 nan 0.000 0.463 235 P HA 0.066 nan 4.420 nan 0.000 0.276 235 P C 0.034 177.227 177.300 -0.178 0.000 1.230 235 P CA -0.082 62.891 63.100 -0.213 0.000 0.776 235 P CB 1.625 33.235 31.700 -0.151 0.000 0.888 236 A N 3.321 125.981 122.820 -0.266 0.000 2.067 236 A HA 0.245 4.564 4.320 -0.001 0.000 0.217 236 A C 1.700 179.212 177.584 -0.120 0.000 1.156 236 A CA 1.467 53.419 52.037 -0.142 0.000 0.683 236 A CB -1.219 17.697 19.000 -0.140 0.000 0.808 236 A HN 0.696 nan 8.150 nan 0.000 0.455 237 G N -0.225 108.475 108.800 -0.167 0.000 2.195 237 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.224 237 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.224 237 G C 0.250 175.085 174.900 -0.109 0.000 0.990 237 G CA 0.781 45.812 45.100 -0.116 0.000 0.639 237 G HN 0.857 nan 8.290 nan 0.000 0.514 238 D N -0.498 119.825 120.400 -0.128 0.000 2.501 238 D HA 0.458 5.097 4.640 -0.001 0.000 0.224 238 D C 1.620 177.856 176.300 -0.107 0.000 1.202 238 D CA 0.490 54.433 54.000 -0.096 0.000 0.829 238 D CB -0.217 40.540 40.800 -0.071 0.000 1.023 238 D HN 1.534 nan 8.370 nan 0.000 0.499 239 G N 0.094 108.796 108.800 -0.163 0.000 2.213 239 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.236 239 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.236 239 G C 0.536 175.325 174.900 -0.184 0.000 0.991 239 G CA 0.404 45.424 45.100 -0.132 0.000 0.629 239 G HN 0.820 nan 8.290 nan 0.000 0.517 240 T N -1.410 112.979 114.554 -0.275 0.000 2.923 240 T HA 0.812 5.161 4.350 -0.001 0.000 0.281 240 T C -0.136 174.138 174.700 -0.711 0.000 0.995 240 T CA -0.714 61.238 62.100 -0.246 0.000 0.985 240 T CB 2.102 70.920 68.868 -0.083 0.000 1.114 240 T HN 0.422 nan 8.240 nan 0.000 0.548 241 F N -0.395 119.293 119.950 -0.437 0.000 2.611 241 F HA 0.624 5.151 4.527 0.000 0.000 0.324 241 F C 0.329 175.584 175.800 -0.909 0.000 1.061 241 F CA -0.997 56.616 58.000 -0.645 0.000 0.954 241 F CB 2.316 40.905 39.000 -0.685 0.000 1.301 241 F HN 0.572 nan 8.300 nan 0.000 0.482 242 Q N 0.943 120.614 119.800 -0.214 0.000 2.421 242 Q HA 0.646 4.986 4.340 -0.001 0.000 0.280 242 Q C -1.455 174.749 176.000 0.341 0.000 1.085 242 Q CA -1.300 54.586 55.803 0.139 0.000 0.807 242 Q CB 3.825 32.687 28.738 0.207 0.000 1.405 242 Q HN 0.531 nan 8.270 nan 0.000 0.419 243 K N 1.423 122.098 120.400 0.459 0.000 2.587 243 K HA 0.474 4.793 4.320 -0.001 0.000 0.276 243 K C -1.995 174.709 176.600 0.173 0.000 0.956 243 K CA -0.596 55.817 56.287 0.210 0.000 0.857 243 K CB 1.953 34.592 32.500 0.230 0.000 1.431 243 K HN 0.764 nan 8.250 nan 0.000 0.420 244 W N 0.993 122.235 121.300 -0.098 0.000 3.083 244 W HA 0.826 5.484 4.660 -0.003 0.000 0.333 244 W C -1.871 174.543 176.519 -0.175 0.000 1.217 244 W CA -1.096 56.082 57.345 -0.278 0.000 1.170 244 W CB 1.384 30.361 29.460 -0.804 0.000 1.437 244 W HN 0.677 nan 8.180 nan 0.000 0.557 245 A N 1.325 124.361 122.820 0.360 0.000 2.393 245 A HA 0.905 5.224 4.320 -0.001 0.000 0.306 245 A C -1.372 176.633 177.584 0.702 0.000 1.050 245 A CA -0.498 51.799 52.037 0.434 0.000 0.724 245 A CB 1.436 20.562 19.000 0.211 0.000 1.248 245 A HN 1.315 nan 8.150 nan 0.000 0.424 246 A N 0.591 123.791 122.820 0.633 0.000 2.469 246 A HA 0.902 5.221 4.320 -0.001 0.000 0.299 246 A C -1.162 176.361 177.584 -0.102 0.000 1.098 246 A CA -0.600 51.615 52.037 0.297 0.000 0.737 246 A CB 1.713 20.728 19.000 0.025 0.000 1.312 246 A HN 2.162 nan 8.150 nan 0.000 0.414 247 V N 1.071 120.659 119.914 -0.543 0.000 2.888 247 V HA 0.607 4.726 4.120 -0.001 0.000 0.309 247 V C -1.265 174.482 176.094 -0.579 0.000 1.114 247 V CA -0.470 61.408 62.300 -0.704 0.000 0.940 247 V CB 2.182 33.226 31.823 -1.298 0.000 1.021 247 V HN 0.885 nan 8.190 nan 0.000 0.426 248 V N 6.569 126.229 119.914 -0.423 0.000 2.439 248 V HA 0.682 4.801 4.120 -0.001 0.000 0.282 248 V C 0.000 175.846 176.094 -0.414 0.000 1.039 248 V CA 0.021 62.103 62.300 -0.362 0.000 0.913 248 V CB 1.445 33.130 31.823 -0.230 0.000 0.983 248 V HN 0.990 nan 8.190 nan 0.000 0.460 249 V N 3.388 123.044 119.914 -0.429 0.000 3.040 249 V HA 0.765 4.884 4.120 -0.001 0.000 0.312 249 V C -2.947 173.035 176.094 -0.187 0.000 1.115 249 V CA -2.934 59.115 62.300 -0.419 0.000 0.998 249 V CB 2.253 33.626 31.823 -0.751 0.000 1.042 249 V HN 0.649 nan 8.190 nan 0.000 0.433 250 P HA 0.290 nan 4.420 nan 0.000 0.271 250 P C -0.126 177.188 177.300 0.023 0.000 1.220 250 P CA 0.327 63.439 63.100 0.019 0.000 0.768 250 P CB 0.653 32.397 31.700 0.074 0.000 0.848 251 S N 2.326 118.043 115.700 0.029 0.000 2.549 251 S HA 0.328 4.797 4.470 -0.001 0.000 0.286 251 S C 1.599 176.247 174.600 0.080 0.000 1.314 251 S CA 1.186 59.416 58.200 0.049 0.000 1.062 251 S CB -0.370 62.865 63.200 0.057 0.000 0.865 251 S HN 0.892 nan 8.310 nan 0.000 0.498 252 G N 2.431 111.288 108.800 0.095 0.000 2.234 252 G HA2 -0.199 3.761 3.960 -0.001 0.000 0.235 252 G HA3 -0.199 3.761 3.960 -0.001 0.000 0.235 252 G C 0.485 175.456 174.900 0.119 0.000 0.997 252 G CA -0.122 45.040 45.100 0.102 0.000 0.623 252 G HN 0.588 nan 8.290 nan 0.000 0.514 253 Q N 0.153 120.034 119.800 0.135 0.000 2.220 253 Q HA 0.308 4.647 4.340 -0.001 0.000 0.205 253 Q C 1.718 177.886 176.000 0.279 0.000 0.865 253 Q CA 0.502 56.416 55.803 0.185 0.000 0.960 253 Q CB 0.513 29.372 28.738 0.202 0.000 1.097 253 Q HN 0.655 nan 8.270 nan 0.000 0.493 254 E N 0.641 120.985 120.200 0.239 0.000 2.171 254 E HA -0.181 4.168 4.350 -0.001 0.000 0.197 254 E C 1.545 178.377 176.600 0.386 0.000 0.997 254 E CA 0.979 57.555 56.400 0.292 0.000 0.810 254 E CB 0.160 30.041 29.700 0.301 0.000 0.738 254 E HN 0.194 nan 8.360 nan 0.000 0.467 255 Q N -0.054 119.918 119.800 0.287 0.000 2.436 255 Q HA -0.019 4.321 4.340 -0.001 0.000 0.209 255 Q C 1.674 177.781 176.000 0.179 0.000 0.965 255 Q CA 0.682 56.620 55.803 0.224 0.000 0.910 255 Q CB 0.004 28.829 28.738 0.145 0.000 0.980 255 Q HN 0.337 nan 8.270 nan 0.000 0.491 256 R N -0.641 119.951 120.500 0.155 0.000 2.189 256 R HA -0.047 4.292 4.340 -0.001 0.000 0.223 256 R C 0.019 176.236 176.300 -0.139 0.000 1.092 256 R CA 0.514 56.574 56.100 -0.067 0.000 0.989 256 R CB 0.126 30.253 30.300 -0.289 0.000 0.876 256 R HN 0.168 nan 8.270 nan 0.000 0.457 257 Y N 0.513 120.917 120.300 0.173 0.000 2.330 257 Y HA 0.202 4.752 4.550 -0.000 0.000 0.336 257 Y C 0.410 176.536 175.900 0.376 0.000 1.036 257 Y CA -0.727 57.534 58.100 0.268 0.000 1.125 257 Y CB 1.731 40.288 38.460 0.163 0.000 1.194 257 Y HN -0.121 nan 8.280 nan 0.000 0.469 258 T N -0.497 114.359 114.554 0.504 0.000 2.861 258 T HA 0.458 4.807 4.350 -0.001 0.000 0.287 258 T C -0.877 173.829 174.700 0.010 0.000 1.003 258 T CA -0.858 61.364 62.100 0.203 0.000 0.977 258 T CB 1.095 69.975 68.868 0.021 0.000 0.996 258 T HN 0.773 nan 8.240 nan 0.000 0.448 259 c N 4.676 123.019 118.600 -0.430 0.000 2.319 259 c HA 0.592 5.162 4.570 -0.001 0.000 0.335 259 c C -0.329 173.396 174.090 -0.609 0.000 1.274 259 c CA -0.378 55.479 56.329 -0.786 0.000 1.806 259 c CB -0.785 41.054 42.510 -1.119 0.000 2.329 259 c HN 0.998 nan 8.230 nan 0.000 0.524 260 H N 4.271 123.184 119.070 -0.263 0.000 2.489 260 H HA 0.528 5.084 4.556 -0.001 0.000 0.343 260 H C -0.868 174.371 175.328 -0.148 0.000 1.086 260 H CA -0.382 55.580 56.048 -0.143 0.000 1.198 260 H CB 1.846 31.558 29.762 -0.083 0.000 1.490 260 H HN 0.511 nan 8.280 nan 0.000 0.504 261 V N 4.165 124.064 119.914 -0.025 0.000 2.407 261 V HA 0.198 4.318 4.120 -0.001 0.000 0.291 261 V C -0.265 175.814 176.094 -0.026 0.000 1.018 261 V CA -0.737 61.526 62.300 -0.061 0.000 0.842 261 V CB 1.751 33.522 31.823 -0.087 0.000 0.996 261 V HN 0.724 nan 8.190 nan 0.000 0.426 262 Q N 4.049 123.828 119.800 -0.034 0.000 2.316 262 Q HA 0.635 4.974 4.340 -0.001 0.000 0.264 262 Q C -0.982 175.021 176.000 0.005 0.000 0.987 262 Q CA -0.565 55.230 55.803 -0.014 0.000 0.852 262 Q CB 2.476 31.196 28.738 -0.031 0.000 1.287 262 Q HN 0.804 nan 8.270 nan 0.000 0.448 263 H N 1.042 120.055 119.070 -0.094 0.000 3.094 263 H HA 0.021 4.577 4.556 -0.001 0.000 0.346 263 H C -0.197 175.104 175.328 -0.044 0.000 1.238 263 H CA -0.198 55.790 56.048 -0.101 0.000 1.209 263 H CB 1.978 31.656 29.762 -0.139 0.000 1.911 263 H HN 0.909 nan 8.280 nan 0.000 0.540 264 E N 2.306 122.255 120.200 -0.419 0.000 2.219 264 E HA -0.108 4.241 4.350 -0.001 0.000 0.198 264 E C 1.335 177.963 176.600 0.046 0.000 0.998 264 E CA 1.452 57.745 56.400 -0.178 0.000 0.818 264 E CB -0.216 29.337 29.700 -0.245 0.000 0.741 264 E HN 0.731 nan 8.360 nan 0.000 0.477 265 G N 0.270 109.257 108.800 0.311 0.000 2.920 265 G HA2 0.083 4.043 3.960 -0.001 0.000 0.208 265 G HA3 0.083 4.043 3.960 -0.001 0.000 0.208 265 G C 0.344 175.356 174.900 0.186 0.000 1.159 265 G CA -0.205 45.075 45.100 0.300 0.000 0.784 265 G HN 0.074 nan 8.290 nan 0.000 0.535 266 L N 0.681 121.995 121.223 0.153 0.000 2.318 266 L HA 0.303 4.642 4.340 -0.001 0.000 0.277 266 L C -1.502 175.402 176.870 0.057 0.000 1.008 266 L CA -1.846 53.048 54.840 0.089 0.000 0.846 266 L CB 2.340 44.445 42.059 0.077 0.000 1.220 266 L HN -0.115 nan 8.230 nan 0.000 0.423 267 P HA -0.153 nan 4.420 nan 0.000 0.216 267 P C -0.298 177.017 177.300 0.025 0.000 1.157 267 P CA 1.499 64.619 63.100 0.032 0.000 0.880 267 P CB 0.222 31.941 31.700 0.030 0.000 0.791 268 K N -1.451 118.965 120.400 0.027 0.000 2.375 268 K HA 0.435 4.755 4.320 -0.001 0.000 0.249 268 K C -2.720 173.896 176.600 0.027 0.000 0.942 268 K CA -2.415 53.886 56.287 0.023 0.000 0.806 268 K CB 1.373 33.887 32.500 0.022 0.000 1.227 268 K HN -0.214 nan 8.250 nan 0.000 0.430 269 P HA 0.039 nan 4.420 nan 0.000 0.267 269 P C -0.636 176.683 177.300 0.032 0.000 1.200 269 P CA 0.015 63.134 63.100 0.032 0.000 0.772 269 P CB 0.466 32.193 31.700 0.044 0.000 0.855 270 L N 1.620 122.851 121.223 0.013 0.000 2.379 270 L HA 0.428 4.767 4.340 -0.001 0.000 0.269 270 L C 0.504 177.346 176.870 -0.047 0.000 1.084 270 L CA -0.154 54.680 54.840 -0.009 0.000 0.802 270 L CB 1.065 43.113 42.059 -0.019 0.000 1.175 270 L HN 0.293 nan 8.230 nan 0.000 0.448 271 T N 3.230 117.737 114.554 -0.079 0.000 2.812 271 T HA 0.628 4.977 4.350 -0.001 0.000 0.282 271 T C -0.601 174.008 174.700 -0.152 0.000 0.990 271 T CA -0.435 61.540 62.100 -0.209 0.000 0.960 271 T CB 1.397 70.178 68.868 -0.146 0.000 0.948 271 T HN 0.121 nan 8.240 nan 0.000 0.438 272 L N 3.476 124.583 121.223 -0.193 0.000 2.346 272 L HA 0.685 5.024 4.340 -0.001 0.000 0.274 272 L C 0.238 177.105 176.870 -0.004 0.000 1.007 272 L CA -0.592 54.206 54.840 -0.070 0.000 0.818 272 L CB 1.722 43.756 42.059 -0.043 0.000 1.284 272 L HN 0.462 nan 8.230 nan 0.000 0.424 273 R N 0.902 121.453 120.500 0.084 0.000 2.807 273 R HA 0.334 4.673 4.340 -0.001 0.000 0.276 273 R C -1.268 175.185 176.300 0.256 0.000 0.979 273 R CA -0.780 55.431 56.100 0.186 0.000 0.928 273 R CB 2.041 32.417 30.300 0.127 0.000 1.191 273 R HN 0.669 nan 8.270 nan 0.000 0.471 274 W N 2.718 124.107 121.300 0.149 0.000 2.210 274 W HA 0.062 4.721 4.660 -0.002 0.000 0.330 274 W C 0.251 176.811 176.519 0.068 0.000 1.334 274 W CA 0.411 57.828 57.345 0.120 0.000 1.227 274 W CB 0.472 30.009 29.460 0.129 0.000 1.178 274 W HN 0.850 nan 8.180 nan 0.000 0.560 275 E N 0.000 119.582 120.200 -1.031 0.000 2.725 275 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 275 E CA 0.000 55.800 56.400 -1.000 0.000 0.976 275 E CB 0.000 29.092 29.700 -1.013 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440