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 1d6i_1_B DATA FIRST_RESID 2 DATA SEQUENCE VSVSEIRKAQ RAEGPATILA IGTANPANCV EQSTYPDFYF KITNSEHKTE DATA SEQUENCE LKEKFQRMCD KSMIKRRYMY LTEEILKENP NVCEYMAPSL DARQDMVVVE DATA SEQUENCE VPRLGKEAAV KAIKEWGQPK SKITHLIVCT TSGVDMPGAD YQLTKLLGLR DATA SEQUENCE PYVKRYMMYQ QGXFAGGTVL RLAKDLAENN KGARVLVVCS EVTAVTFRGP DATA SEQUENCE SDTHLDSLVG QALFGDGAAA LIVGSDPVPE IEKPIFEMVW TAQTIAPDSE DATA SEQUENCE GAIDGHLREA GLTFHLLKDV PGIVSKNITK ALVEAFEPLG ISDYNSIFWI DATA SEQUENCE AQPGGPAILD QVEQKLALKP EKMNATREVL SEYGNMSSAC VLFILDEMRK DATA SEQUENCE KSTQNGLKTT GEGLEWGVLF GFGPGLTIET VVLRSVAI 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.096 176.094 0.003 0.000 1.182 2 V CA 0.000 62.301 62.300 0.002 0.000 1.235 2 V CB 0.000 31.824 31.823 0.001 0.000 1.184 3 S N 2.946 118.648 115.700 0.003 0.000 2.422 3 S HA 0.523 4.993 4.470 -0.000 0.000 0.308 3 S C 0.742 175.345 174.600 0.005 0.000 1.097 3 S CA -0.349 57.853 58.200 0.004 0.000 1.099 3 S CB 1.663 64.866 63.200 0.004 0.000 0.976 3 S HN 0.565 nan 8.310 nan 0.000 0.471 4 V N 5.226 125.143 119.914 0.005 0.000 2.667 4 V HA -0.089 4.031 4.120 -0.000 0.000 0.252 4 V C 2.552 178.651 176.094 0.007 0.000 1.065 4 V CA 2.048 64.352 62.300 0.006 0.000 1.083 4 V CB -0.733 31.094 31.823 0.006 0.000 0.692 4 V HN 0.986 nan 8.190 nan 0.000 0.468 5 S N 0.028 115.732 115.700 0.006 0.000 2.387 5 S HA -0.182 4.288 4.470 -0.000 0.000 0.226 5 S C 1.749 176.353 174.600 0.007 0.000 1.026 5 S CA 1.290 59.494 58.200 0.007 0.000 0.972 5 S CB -0.372 62.832 63.200 0.006 0.000 0.814 5 S HN 0.710 nan 8.310 nan 0.000 0.477 6 E N 1.179 121.383 120.200 0.007 0.000 2.072 6 E HA -0.009 4.341 4.350 -0.000 0.000 0.191 6 E C 2.025 178.630 176.600 0.008 0.000 0.985 6 E CA 1.237 57.641 56.400 0.007 0.000 0.801 6 E CB -0.374 29.330 29.700 0.006 0.000 0.750 6 E HN 0.555 nan 8.360 nan 0.000 0.452 7 I N 0.798 121.373 120.570 0.008 0.000 2.179 7 I HA -0.258 3.912 4.170 -0.000 0.000 0.242 7 I C 2.665 178.789 176.117 0.012 0.000 1.088 7 I CA 0.919 62.224 61.300 0.009 0.000 1.357 7 I CB -0.086 37.919 38.000 0.009 0.000 1.051 7 I HN -0.022 nan 8.210 nan 0.000 0.409 8 R N 1.590 122.097 120.500 0.011 0.000 2.073 8 R HA -0.228 4.112 4.340 -0.000 0.000 0.234 8 R C 2.222 178.530 176.300 0.013 0.000 1.134 8 R CA 1.747 57.855 56.100 0.013 0.000 0.952 8 R CB -0.308 29.999 30.300 0.011 0.000 0.850 8 R HN 0.038 nan 8.270 nan 0.000 0.433 9 K N 0.273 120.680 120.400 0.011 0.000 2.097 9 K HA 0.071 4.391 4.320 -0.000 0.000 0.205 9 K C 1.634 178.241 176.600 0.012 0.000 1.050 9 K CA 1.855 58.149 56.287 0.011 0.000 0.938 9 K CB -0.597 31.908 32.500 0.009 0.000 0.718 9 K HN 0.230 nan 8.250 nan 0.000 0.442 10 A N 0.300 123.128 122.820 0.012 0.000 2.067 10 A HA -0.053 4.267 4.320 -0.000 0.000 0.217 10 A C 2.098 179.693 177.584 0.017 0.000 1.156 10 A CA 1.201 53.246 52.037 0.013 0.000 0.683 10 A CB -0.380 18.627 19.000 0.012 0.000 0.808 10 A HN 0.544 nan 8.150 nan 0.000 0.455 11 Q N -0.042 119.769 119.800 0.019 0.000 2.269 11 Q HA -0.044 4.296 4.340 -0.000 0.000 0.201 11 Q C 0.965 176.981 176.000 0.027 0.000 0.946 11 Q CA 0.152 55.970 55.803 0.025 0.000 0.877 11 Q CB 0.070 28.824 28.738 0.027 0.000 0.963 11 Q HN 0.788 nan 8.270 nan 0.000 0.472 12 R N -0.446 120.066 120.500 0.020 0.000 2.532 12 R HA 0.637 4.977 4.340 -0.000 0.000 0.272 12 R C -0.635 175.673 176.300 0.013 0.000 1.032 12 R CA -0.107 56.002 56.100 0.015 0.000 1.089 12 R CB 0.960 31.266 30.300 0.010 0.000 1.098 12 R HN -0.055 nan 8.270 nan 0.000 0.526 13 A N 1.072 123.897 122.820 0.007 0.000 2.240 13 A HA 0.182 4.502 4.320 -0.000 0.000 0.292 13 A C 0.480 178.068 177.584 0.006 0.000 1.121 13 A CA -0.393 51.648 52.037 0.007 0.000 0.851 13 A CB 0.850 19.849 19.000 -0.002 0.000 1.167 13 A HN 0.936 nan 8.150 nan 0.000 0.503 14 E N -0.727 119.478 120.200 0.008 0.000 2.134 14 E HA 0.256 4.606 4.350 -0.000 0.000 0.194 14 E C 1.123 177.729 176.600 0.009 0.000 0.937 14 E CA 1.121 57.526 56.400 0.009 0.000 0.874 14 E CB -0.266 29.441 29.700 0.012 0.000 0.853 14 E HN 0.801 nan 8.360 nan 0.000 0.471 15 G N 0.392 109.198 108.800 0.009 0.000 2.583 15 G HA2 0.449 4.409 3.960 -0.000 0.000 0.280 15 G HA3 0.449 4.409 3.960 -0.000 0.000 0.280 15 G C -2.433 172.471 174.900 0.008 0.000 1.376 15 G CA -1.175 43.932 45.100 0.011 0.000 1.043 15 G HN 0.056 nan 8.290 nan 0.000 0.538 16 P HA 0.326 nan 4.420 nan 0.000 0.271 16 P C -0.120 177.180 177.300 -0.001 0.000 1.216 16 P CA -0.166 62.943 63.100 0.014 0.000 0.776 16 P CB 0.807 32.525 31.700 0.030 0.000 0.881 17 A N 3.224 126.035 122.820 -0.015 0.000 2.546 17 A HA 0.338 4.658 4.320 -0.000 0.000 0.243 17 A C 0.271 177.845 177.584 -0.017 0.000 1.063 17 A CA 0.730 52.746 52.037 -0.035 0.000 0.757 17 A CB -0.691 18.273 19.000 -0.060 0.000 0.991 17 A HN 0.512 nan 8.150 nan 0.000 0.503 18 T N 3.344 117.884 114.554 -0.024 0.000 2.848 18 T HA 0.454 4.804 4.350 -0.000 0.000 0.285 18 T C -0.018 174.668 174.700 -0.023 0.000 0.995 18 T CA -0.211 61.885 62.100 -0.006 0.000 0.970 18 T CB 0.924 69.789 68.868 -0.006 0.000 0.976 18 T HN 0.471 nan 8.240 nan 0.000 0.441 19 I N 3.911 124.490 120.570 0.015 0.000 2.436 19 I HA 0.133 4.303 4.170 -0.000 0.000 0.289 19 I C 0.800 176.903 176.117 -0.024 0.000 1.083 19 I CA 0.056 61.358 61.300 0.003 0.000 1.372 19 I CB 0.652 38.714 38.000 0.103 0.000 1.408 19 I HN 0.589 nan 8.210 nan 0.000 0.516 20 L N 6.625 127.803 121.223 -0.075 0.000 2.638 20 L HA 0.480 4.820 4.340 -0.000 0.000 0.232 20 L C 0.543 177.400 176.870 -0.022 0.000 1.099 20 L CA 0.052 54.864 54.840 -0.047 0.000 0.883 20 L CB 0.207 42.225 42.059 -0.068 0.000 1.136 20 L HN 0.732 nan 8.230 nan 0.000 0.492 21 A N 0.556 123.337 122.820 -0.064 0.000 2.590 21 A HA 0.730 5.050 4.320 -0.000 0.000 0.296 21 A C -1.504 176.044 177.584 -0.059 0.000 1.050 21 A CA -0.361 51.656 52.037 -0.032 0.000 0.697 21 A CB 1.112 20.121 19.000 0.015 0.000 1.277 21 A HN 0.025 nan 8.150 nan 0.000 0.411 22 I N 0.880 121.419 120.570 -0.051 0.000 2.569 22 I HA 0.685 4.855 4.170 -0.000 0.000 0.290 22 I C 0.332 176.384 176.117 -0.108 0.000 1.088 22 I CA -0.600 60.651 61.300 -0.082 0.000 1.047 22 I CB 2.686 40.646 38.000 -0.067 0.000 1.237 22 I HN 0.912 nan 8.210 nan 0.000 0.421 23 G N 2.493 111.203 108.800 -0.150 0.000 2.620 23 G HA2 0.753 4.713 3.960 -0.000 0.000 0.301 23 G HA3 0.753 4.713 3.960 -0.000 0.000 0.301 23 G C -0.993 173.736 174.900 -0.284 0.000 1.347 23 G CA -0.525 44.472 45.100 -0.171 0.000 0.971 23 G HN 0.607 nan 8.290 nan 0.000 0.488 24 T N -1.878 112.467 114.554 -0.349 0.000 2.906 24 T HA 0.898 5.248 4.350 -0.000 0.000 0.295 24 T C -0.391 174.169 174.700 -0.234 0.000 1.075 24 T CA -0.374 61.407 62.100 -0.532 0.000 1.005 24 T CB 2.162 70.285 68.868 -1.242 0.000 1.136 24 T HN 1.942 nan 8.240 nan 0.000 0.498 25 A N 1.579 124.343 122.820 -0.093 0.000 2.594 25 A HA 0.853 5.173 4.320 -0.000 0.000 0.295 25 A C -1.395 176.252 177.584 0.105 0.000 1.071 25 A CA -1.064 50.979 52.037 0.009 0.000 0.685 25 A CB 1.410 20.408 19.000 -0.004 0.000 1.285 25 A HN 0.917 nan 8.150 nan 0.000 0.405 26 N N 0.234 118.955 118.700 0.035 0.000 2.416 26 N HA 0.712 5.452 4.740 -0.000 0.000 0.276 26 N C -3.166 172.364 175.510 0.034 0.000 1.261 26 N CA -1.219 51.847 53.050 0.026 0.000 0.790 26 N CB 1.762 40.158 38.487 -0.152 0.000 1.554 26 N HN 0.383 nan 8.380 nan 0.000 0.481 27 P HA 0.129 nan 4.420 nan 0.000 0.269 27 P C -0.020 177.379 177.300 0.165 0.000 1.209 27 P CA -0.209 62.981 63.100 0.151 0.000 0.776 27 P CB 0.619 32.443 31.700 0.207 0.000 0.876 28 A N 2.500 125.396 122.820 0.126 0.000 2.019 28 A HA -0.166 4.154 4.320 -0.000 0.000 0.219 28 A C 1.204 178.892 177.584 0.173 0.000 1.164 28 A CA 1.187 53.300 52.037 0.128 0.000 0.644 28 A CB -1.096 17.948 19.000 0.073 0.000 0.805 28 A HN 0.638 nan 8.150 nan 0.000 0.449 29 N N 0.000 118.782 118.700 0.136 0.000 2.402 29 N HA 0.158 4.898 4.740 -0.000 0.000 0.259 29 N C -0.820 174.711 175.510 0.035 0.000 1.167 29 N CA -0.177 52.910 53.050 0.062 0.000 0.949 29 N CB 0.078 38.560 38.487 -0.009 0.000 1.212 29 N HN 0.261 nan 8.380 nan 0.000 0.493 30 C N 5.077 124.354 119.300 -0.037 0.000 2.303 30 C HA 0.532 4.992 4.460 -0.000 0.000 0.341 30 C C -0.308 174.499 174.990 -0.304 0.000 1.244 30 C CA -0.570 58.252 59.018 -0.328 0.000 1.765 30 C CB -1.033 26.542 27.740 -0.276 0.000 2.379 30 C HN 0.480 nan 8.230 nan 0.000 0.530 31 V N 8.012 127.705 119.914 -0.367 0.000 2.313 31 V HA 0.302 4.422 4.120 -0.000 0.000 0.278 31 V C 0.174 176.120 176.094 -0.247 0.000 1.017 31 V CA -0.298 61.833 62.300 -0.281 0.000 0.823 31 V CB 0.939 32.586 31.823 -0.293 0.000 1.010 31 V HN 0.793 nan 8.190 nan 0.000 0.443 32 E N 2.954 123.062 120.200 -0.154 0.000 2.414 32 E HA -0.026 4.324 4.350 -0.000 0.000 0.263 32 E C 0.726 177.303 176.600 -0.038 0.000 1.000 32 E CA 0.146 56.484 56.400 -0.104 0.000 0.914 32 E CB 1.370 31.038 29.700 -0.053 0.000 0.948 32 E HN 0.670 nan 8.360 nan 0.000 0.444 33 Q N 2.399 122.160 119.800 -0.065 0.000 2.187 33 Q HA -0.116 4.224 4.340 -0.000 0.000 0.199 33 Q C 1.793 177.817 176.000 0.040 0.000 0.957 33 Q CA 1.665 57.454 55.803 -0.023 0.000 0.857 33 Q CB 0.032 28.712 28.738 -0.097 0.000 0.929 33 Q HN 0.570 nan 8.270 nan 0.000 0.453 34 S N -0.993 114.715 115.700 0.013 0.000 2.382 34 S HA -0.149 4.321 4.470 -0.000 0.000 0.228 34 S C 1.833 176.469 174.600 0.061 0.000 1.027 34 S CA 1.442 59.653 58.200 0.018 0.000 0.991 34 S CB -0.933 62.269 63.200 0.003 0.000 0.823 34 S HN 0.537 nan 8.310 nan 0.000 0.469 35 T N -2.915 111.697 114.554 0.096 0.000 3.145 35 T HA 0.254 4.604 4.350 -0.000 0.000 0.255 35 T C 1.111 175.955 174.700 0.240 0.000 1.039 35 T CA -0.373 61.810 62.100 0.138 0.000 0.928 35 T CB -0.542 68.396 68.868 0.116 0.000 1.029 35 T HN 0.315 nan 8.240 nan 0.000 0.554 36 Y N 3.315 123.703 120.300 0.146 0.000 2.224 36 Y HA 0.085 4.635 4.550 -0.000 0.000 0.289 36 Y C -1.063 175.149 175.900 0.520 0.000 1.146 36 Y CA 0.789 59.055 58.100 0.278 0.000 1.182 36 Y CB -1.112 37.459 38.460 0.185 0.000 0.983 36 Y HN 0.251 nan 8.280 nan 0.000 0.524 37 P HA -0.142 nan 4.420 nan 0.000 0.215 37 P C 1.302 178.834 177.300 0.387 0.000 1.153 37 P CA 2.198 65.628 63.100 0.550 0.000 0.853 37 P CB 0.057 31.965 31.700 0.346 0.000 0.788 38 D N -1.340 119.205 120.400 0.241 0.000 2.078 38 D HA -0.172 4.468 4.640 -0.000 0.000 0.193 38 D C 1.798 178.214 176.300 0.193 0.000 0.990 38 D CA 1.069 55.179 54.000 0.184 0.000 0.827 38 D CB -1.099 39.783 40.800 0.138 0.000 0.975 38 D HN 0.100 nan 8.370 nan 0.000 0.451 39 F N 0.625 120.622 119.950 0.079 0.000 2.065 39 F HA -0.327 4.200 4.527 0.000 0.000 0.298 39 F C 2.436 178.244 175.800 0.014 0.000 1.112 39 F CA 1.536 59.566 58.000 0.049 0.000 1.212 39 F CB -0.535 38.514 39.000 0.082 0.000 0.975 39 F HN -0.020 nan 8.300 nan 0.000 0.476 40 Y N -0.304 119.960 120.300 -0.059 0.000 2.145 40 Y HA -0.236 4.314 4.550 -0.000 0.000 0.286 40 Y C 2.046 177.817 175.900 -0.214 0.000 1.145 40 Y CA 1.962 59.943 58.100 -0.199 0.000 1.148 40 Y CB -1.018 37.182 38.460 -0.434 0.000 0.981 40 Y HN 0.094 nan 8.280 nan 0.000 0.507 41 F N 0.424 120.219 119.950 -0.258 0.000 2.293 41 F HA -0.091 4.436 4.527 -0.000 0.000 0.300 41 F C 2.160 177.782 175.800 -0.297 0.000 1.086 41 F CA 1.517 59.319 58.000 -0.331 0.000 1.375 41 F CB -0.305 38.617 39.000 -0.130 0.000 1.045 41 F HN -0.028 nan 8.300 nan 0.000 0.516 42 K N -0.045 120.287 120.400 -0.112 0.000 2.007 42 K HA -0.095 4.225 4.320 -0.000 0.000 0.206 42 K C 1.904 178.347 176.600 -0.262 0.000 1.047 42 K CA 0.983 57.178 56.287 -0.154 0.000 0.937 42 K CB -0.621 31.794 32.500 -0.142 0.000 0.718 42 K HN 0.069 nan 8.250 nan 0.000 0.438 43 I N 0.986 121.302 120.570 -0.422 0.000 2.614 43 I HA -0.177 3.993 4.170 -0.000 0.000 0.258 43 I C 1.272 177.231 176.117 -0.263 0.000 1.189 43 I CA 1.410 62.476 61.300 -0.389 0.000 1.462 43 I CB -0.269 37.389 38.000 -0.570 0.000 1.092 43 I HN 0.310 nan 8.210 nan 0.000 0.442 44 T N -3.514 110.823 114.554 -0.362 0.000 3.134 44 T HA 0.220 4.570 4.350 -0.000 0.000 0.260 44 T C 0.721 175.253 174.700 -0.280 0.000 1.027 44 T CA -0.012 61.877 62.100 -0.352 0.000 0.913 44 T CB -0.693 67.777 68.868 -0.664 0.000 1.046 44 T HN 0.281 nan 8.240 nan 0.000 0.553 45 N N 0.850 119.428 118.700 -0.204 0.000 2.727 45 N HA -0.149 4.591 4.740 -0.000 0.000 0.249 45 N C -0.039 175.435 175.510 -0.060 0.000 1.048 45 N CA 0.997 53.993 53.050 -0.090 0.000 0.714 45 N CB -1.513 36.951 38.487 -0.039 0.000 0.959 45 N HN 0.527 nan 8.380 nan 0.000 0.544 46 S N -1.125 114.470 115.700 -0.176 0.000 2.741 46 S HA 0.151 4.621 4.470 -0.000 0.000 0.247 46 S C 1.091 175.649 174.600 -0.069 0.000 1.050 46 S CA -0.714 57.330 58.200 -0.260 0.000 1.025 46 S CB 0.659 63.583 63.200 -0.461 0.000 0.897 46 S HN 0.247 nan 8.310 nan 0.000 0.508 47 E N 2.067 122.287 120.200 0.033 0.000 2.153 47 E HA -0.186 4.164 4.350 -0.000 0.000 0.194 47 E C 1.705 178.329 176.600 0.040 0.000 0.988 47 E CA 1.070 57.519 56.400 0.082 0.000 0.811 47 E CB -0.223 29.523 29.700 0.077 0.000 0.746 47 E HN 0.812 nan 8.360 nan 0.000 0.466 48 H N 0.351 119.455 119.070 0.056 0.000 2.521 48 H HA 0.074 4.630 4.556 -0.000 0.000 0.286 48 H C 0.424 175.779 175.328 0.044 0.000 1.034 48 H CA 0.503 56.571 56.048 0.034 0.000 1.278 48 H CB -0.137 29.636 29.762 0.019 0.000 1.386 48 H HN -0.117 nan 8.280 nan 0.000 0.567 49 K N 2.406 122.632 120.400 -0.290 0.000 2.307 49 K HA 0.096 4.416 4.320 -0.000 0.000 0.240 49 K C 0.457 177.027 176.600 -0.050 0.000 1.214 49 K CA -0.080 56.124 56.287 -0.139 0.000 1.149 49 K CB 0.530 32.941 32.500 -0.149 0.000 1.668 49 K HN 0.179 nan 8.250 nan 0.000 0.314 50 T N 1.483 116.013 114.554 -0.041 0.000 2.595 50 T HA -0.182 4.168 4.350 -0.000 0.000 0.264 50 T C 1.642 176.298 174.700 -0.074 0.000 1.058 50 T CA 1.304 63.367 62.100 -0.062 0.000 1.166 50 T CB 0.072 68.926 68.868 -0.023 0.000 0.863 50 T HN 0.516 nan 8.240 nan 0.000 0.415 51 E N 0.199 120.379 120.200 -0.033 0.000 2.070 51 E HA -0.162 4.188 4.350 -0.000 0.000 0.197 51 E C 2.225 178.812 176.600 -0.020 0.000 1.004 51 E CA 1.129 57.516 56.400 -0.022 0.000 0.805 51 E CB -0.273 29.426 29.700 -0.001 0.000 0.744 51 E HN 0.220 nan 8.360 nan 0.000 0.451 52 L N 1.469 122.696 121.223 0.007 0.000 2.131 52 L HA -0.162 4.178 4.340 -0.000 0.000 0.210 52 L C 2.197 179.081 176.870 0.022 0.000 1.092 52 L CA 1.633 56.526 54.840 0.087 0.000 0.759 52 L CB -0.225 41.936 42.059 0.169 0.000 0.903 52 L HN -0.091 nan 8.230 nan 0.000 0.435 53 K N 0.049 120.254 120.400 -0.325 0.000 2.057 53 K HA -0.201 4.119 4.320 -0.000 0.000 0.207 53 K C 1.957 178.372 176.600 -0.309 0.000 1.049 53 K CA 1.870 57.639 56.287 -0.863 0.000 0.931 53 K CB -0.045 31.914 32.500 -0.901 0.000 0.714 53 K HN 0.542 nan 8.250 nan 0.000 0.440 54 E N 0.403 120.508 120.200 -0.158 0.000 2.051 54 E HA -0.178 4.172 4.350 -0.000 0.000 0.192 54 E C 2.094 178.692 176.600 -0.004 0.000 0.991 54 E CA 1.330 57.690 56.400 -0.067 0.000 0.799 54 E CB 0.011 29.684 29.700 -0.046 0.000 0.748 54 E HN 0.258 nan 8.360 nan 0.000 0.449 55 K N 0.203 120.624 120.400 0.034 0.000 2.044 55 K HA -0.194 4.126 4.320 -0.000 0.000 0.210 55 K C 2.099 178.793 176.600 0.157 0.000 1.049 55 K CA 1.269 57.609 56.287 0.087 0.000 0.927 55 K CB -0.349 32.218 32.500 0.112 0.000 0.713 55 K HN 0.079 nan 8.250 nan 0.000 0.443 56 F N 2.562 122.538 119.950 0.042 0.000 2.134 56 F HA -0.235 4.292 4.527 0.000 0.000 0.299 56 F C 2.656 178.489 175.800 0.055 0.000 1.097 56 F CA 1.663 59.727 58.000 0.107 0.000 1.264 56 F CB -0.433 38.733 39.000 0.277 0.000 1.001 56 F HN 0.016 nan 8.300 nan 0.000 0.479 57 Q N 0.565 120.385 119.800 0.033 0.000 2.096 57 Q HA -0.196 4.144 4.340 -0.000 0.000 0.204 57 Q C 2.316 178.265 176.000 -0.086 0.000 0.982 57 Q CA 1.916 57.682 55.803 -0.062 0.000 0.850 57 Q CB -0.244 28.474 28.738 -0.034 0.000 0.901 57 Q HN 0.385 nan 8.270 nan 0.000 0.422 58 R N -0.780 119.694 120.500 -0.044 0.000 2.083 58 R HA -0.111 4.229 4.340 -0.000 0.000 0.237 58 R C 2.467 178.730 176.300 -0.063 0.000 1.137 58 R CA 1.892 57.969 56.100 -0.037 0.000 0.951 58 R CB -0.363 29.933 30.300 -0.006 0.000 0.851 58 R HN 0.362 nan 8.270 nan 0.000 0.434 59 M N -0.226 119.331 119.600 -0.073 0.000 2.080 59 M HA -0.257 4.223 4.480 -0.000 0.000 0.260 59 M C 2.496 178.688 176.300 -0.181 0.000 1.068 59 M CA 1.502 56.745 55.300 -0.096 0.000 1.109 59 M CB -0.309 32.253 32.600 -0.065 0.000 1.342 59 M HN 0.313 nan 8.290 nan 0.000 0.405 60 C N 0.194 119.308 119.300 -0.310 0.000 2.440 60 C HA -0.131 4.329 4.460 -0.000 0.000 0.278 60 C C 2.223 177.123 174.990 -0.151 0.000 1.295 60 C CA 0.758 59.605 59.018 -0.285 0.000 1.738 60 C CB -1.009 26.521 27.740 -0.351 0.000 1.987 60 C HN 0.536 nan 8.230 nan 0.000 0.492 61 D N 0.646 120.976 120.400 -0.117 0.000 2.117 61 D HA -0.101 4.539 4.640 -0.000 0.000 0.197 61 D C 2.078 178.340 176.300 -0.063 0.000 0.987 61 D CA 1.224 55.180 54.000 -0.073 0.000 0.829 61 D CB -0.297 40.470 40.800 -0.055 0.000 0.961 61 D HN 0.485 nan 8.370 nan 0.000 0.460 62 K N 0.174 120.537 120.400 -0.062 0.000 2.426 62 K HA 0.041 4.361 4.320 -0.000 0.000 0.193 62 K C 1.872 178.442 176.600 -0.050 0.000 1.028 62 K CA 0.186 56.446 56.287 -0.046 0.000 1.047 62 K CB 0.327 32.806 32.500 -0.034 0.000 0.821 62 K HN 0.039 nan 8.250 nan 0.000 0.513 63 S N 0.550 116.209 115.700 -0.070 0.000 2.453 63 S HA -0.105 4.365 4.470 -0.000 0.000 0.231 63 S C 1.112 175.673 174.600 -0.065 0.000 1.005 63 S CA 0.457 58.613 58.200 -0.073 0.000 0.949 63 S CB -0.123 63.015 63.200 -0.104 0.000 0.774 63 S HN 0.236 nan 8.310 nan 0.000 0.510 64 M N -0.626 118.938 119.600 -0.060 0.000 2.751 64 M HA -0.119 4.361 4.480 -0.000 0.000 0.199 64 M C -0.620 175.645 176.300 -0.058 0.000 0.550 64 M CA 0.526 55.797 55.300 -0.049 0.000 0.640 64 M CB -2.598 29.981 32.600 -0.035 0.000 2.351 64 M HN 0.478 nan 8.290 nan 0.000 0.613 65 I N -0.208 120.316 120.570 -0.078 0.000 2.354 65 I HA 0.153 4.323 4.170 -0.000 0.000 0.292 65 I C 1.458 177.512 176.117 -0.104 0.000 0.989 65 I CA -0.370 60.873 61.300 -0.095 0.000 1.188 65 I CB 1.585 39.513 38.000 -0.121 0.000 1.342 65 I HN 0.137 nan 8.210 nan 0.000 0.457 66 K N 5.719 126.054 120.400 -0.109 0.000 2.137 66 K HA 0.135 4.455 4.320 -0.000 0.000 0.202 66 K C 0.184 176.694 176.600 -0.150 0.000 1.052 66 K CA 0.826 57.047 56.287 -0.111 0.000 0.961 66 K CB 0.364 32.803 32.500 -0.102 0.000 0.741 66 K HN 0.615 nan 8.250 nan 0.000 0.452 67 R N -0.631 119.748 120.500 -0.201 0.000 2.741 67 R HA 0.425 4.765 4.340 -0.000 0.000 0.276 67 R C -1.320 174.781 176.300 -0.332 0.000 1.028 67 R CA -0.990 54.941 56.100 -0.283 0.000 0.865 67 R CB 1.214 31.302 30.300 -0.353 0.000 1.268 67 R HN -0.152 nan 8.270 nan 0.000 0.475 68 R N 0.230 120.484 120.500 -0.410 0.000 2.771 68 R HA 0.409 4.749 4.340 -0.000 0.000 0.274 68 R C -1.470 174.539 176.300 -0.485 0.000 0.987 68 R CA -0.894 55.008 56.100 -0.331 0.000 0.908 68 R CB 2.058 32.227 30.300 -0.218 0.000 1.213 68 R HN 0.481 nan 8.270 nan 0.000 0.468 69 Y N 1.544 121.829 120.300 -0.025 0.000 2.320 69 Y HA 0.469 5.019 4.550 -0.000 0.000 0.334 69 Y C 0.357 176.267 175.900 0.016 0.000 1.055 69 Y CA -0.334 57.770 58.100 0.007 0.000 1.143 69 Y CB 1.434 39.937 38.460 0.071 0.000 1.193 69 Y HN 0.180 nan 8.280 nan 0.000 0.477 70 M N 3.095 122.764 119.600 0.114 0.000 2.327 70 M HA 0.143 4.623 4.480 -0.000 0.000 0.298 70 M C -0.021 176.352 176.300 0.123 0.000 1.065 70 M CA -0.835 54.526 55.300 0.103 0.000 0.916 70 M CB 1.882 34.493 32.600 0.017 0.000 1.630 70 M HN 0.890 nan 8.290 nan 0.000 0.442 71 Y N 3.821 124.149 120.300 0.046 0.000 2.145 71 Y HA 0.036 4.586 4.550 -0.000 0.000 0.286 71 Y C 0.275 176.181 175.900 0.010 0.000 1.145 71 Y CA 1.401 59.523 58.100 0.035 0.000 1.148 71 Y CB 0.205 38.687 38.460 0.036 0.000 0.981 71 Y HN 0.541 nan 8.280 nan 0.000 0.507 72 L N 2.755 124.018 121.223 0.067 0.000 2.513 72 L HA 0.074 4.414 4.340 -0.000 0.000 0.272 72 L C 0.613 177.401 176.870 -0.137 0.000 1.187 72 L CA 0.403 55.178 54.840 -0.107 0.000 0.895 72 L CB 0.171 42.160 42.059 -0.117 0.000 1.147 72 L HN 0.319 nan 8.230 nan 0.000 0.483 73 T N -1.811 112.653 114.554 -0.150 0.000 2.919 73 T HA 0.231 4.581 4.350 -0.000 0.000 0.282 73 T C 0.741 175.486 174.700 0.075 0.000 1.020 73 T CA -0.836 61.235 62.100 -0.049 0.000 0.994 73 T CB 1.842 70.659 68.868 -0.085 0.000 1.180 73 T HN 0.617 nan 8.240 nan 0.000 0.566 74 E N 0.159 120.479 120.200 0.201 0.000 2.031 74 E HA -0.197 4.153 4.350 -0.000 0.000 0.193 74 E C 1.952 178.585 176.600 0.054 0.000 0.994 74 E CA 1.442 57.969 56.400 0.210 0.000 0.800 74 E CB -0.084 29.765 29.700 0.248 0.000 0.752 74 E HN 0.836 nan 8.360 nan 0.000 0.447 75 E N 0.253 120.471 120.200 0.029 0.000 2.065 75 E HA -0.243 4.107 4.350 -0.000 0.000 0.201 75 E C 2.081 178.667 176.600 -0.024 0.000 1.016 75 E CA 1.834 58.231 56.400 -0.004 0.000 0.818 75 E CB -0.160 29.531 29.700 -0.014 0.000 0.749 75 E HN 0.341 nan 8.360 nan 0.000 0.453 76 I N 0.546 121.085 120.570 -0.051 0.000 2.361 76 I HA -0.279 3.891 4.170 -0.000 0.000 0.251 76 I C 2.277 178.370 176.117 -0.040 0.000 1.133 76 I CA 0.776 62.039 61.300 -0.062 0.000 1.413 76 I CB -0.145 37.775 38.000 -0.132 0.000 1.073 76 I HN 0.220 nan 8.210 nan 0.000 0.424 77 L N 0.659 121.853 121.223 -0.047 0.000 2.095 77 L HA -0.162 4.178 4.340 -0.000 0.000 0.204 77 L C 2.511 179.362 176.870 -0.032 0.000 1.080 77 L CA 1.038 55.845 54.840 -0.055 0.000 0.759 77 L CB -0.454 41.546 42.059 -0.098 0.000 0.914 77 L HN 0.255 nan 8.230 nan 0.000 0.439 78 K N 0.108 120.489 120.400 -0.032 0.000 2.283 78 K HA -0.138 4.182 4.320 -0.000 0.000 0.202 78 K C 1.475 178.065 176.600 -0.016 0.000 1.048 78 K CA 1.177 57.446 56.287 -0.029 0.000 0.948 78 K CB -0.440 32.042 32.500 -0.029 0.000 0.742 78 K HN 0.264 nan 8.250 nan 0.000 0.458 79 E N 0.458 120.652 120.200 -0.011 0.000 2.435 79 E HA 0.050 4.400 4.350 -0.000 0.000 0.195 79 E C -0.167 176.436 176.600 0.004 0.000 1.029 79 E CA 0.215 56.613 56.400 -0.003 0.000 0.865 79 E CB 0.036 29.735 29.700 -0.001 0.000 0.833 79 E HN 0.349 nan 8.360 nan 0.000 0.510 80 N N 1.068 119.772 118.700 0.006 0.000 2.791 80 N HA 0.107 4.847 4.740 -0.000 0.000 0.265 80 N C -2.316 173.207 175.510 0.022 0.000 1.580 80 N CA -1.005 52.056 53.050 0.018 0.000 0.809 80 N CB 1.435 39.941 38.487 0.031 0.000 1.178 80 N HN -0.013 nan 8.380 nan 0.000 0.499 81 P HA -0.115 nan 4.420 nan 0.000 0.218 81 P C 0.891 178.203 177.300 0.019 0.000 1.148 81 P CA 1.264 64.370 63.100 0.010 0.000 0.822 81 P CB 0.407 32.107 31.700 -0.000 0.000 0.784 82 N N -0.743 117.968 118.700 0.019 0.000 2.381 82 N HA -0.055 4.685 4.740 -0.000 0.000 0.182 82 N C 1.357 176.885 175.510 0.030 0.000 1.025 82 N CA 0.274 53.333 53.050 0.016 0.000 0.888 82 N CB -0.083 38.409 38.487 0.009 0.000 0.965 82 N HN -0.023 nan 8.380 nan 0.000 0.438 83 V N 0.086 120.037 119.914 0.061 0.000 2.871 83 V HA -0.150 3.970 4.120 -0.000 0.000 0.256 83 V C 1.898 178.115 176.094 0.205 0.000 1.082 83 V CA 1.017 63.392 62.300 0.124 0.000 1.105 83 V CB -0.121 31.786 31.823 0.139 0.000 0.713 83 V HN 0.474 nan 8.190 nan 0.000 0.473 84 C N -0.918 118.469 119.300 0.144 0.000 2.563 84 C HA 0.152 4.612 4.460 -0.000 0.000 0.268 84 C C 1.269 176.261 174.990 0.004 0.000 1.365 84 C CA -0.584 58.527 59.018 0.154 0.000 1.754 84 C CB -0.774 27.009 27.740 0.073 0.000 1.932 84 C HN 0.519 nan 8.230 nan 0.000 0.536 85 E N -0.522 119.678 120.200 -0.000 0.000 2.345 85 E HA 0.066 4.416 4.350 -0.000 0.000 0.259 85 E C 0.403 176.997 176.600 -0.011 0.000 1.117 85 E CA -0.346 56.046 56.400 -0.014 0.000 0.913 85 E CB 0.431 30.133 29.700 0.003 0.000 1.057 85 E HN 0.403 nan 8.360 nan 0.000 0.432 86 Y N 2.056 122.295 120.300 -0.102 0.000 2.145 86 Y HA -0.134 4.416 4.550 -0.000 0.000 0.286 86 Y C 0.976 176.831 175.900 -0.076 0.000 1.145 86 Y CA 1.504 59.544 58.100 -0.101 0.000 1.148 86 Y CB 0.300 38.715 38.460 -0.075 0.000 0.981 86 Y HN 0.389 nan 8.280 nan 0.000 0.507 87 M N 0.581 120.029 119.600 -0.253 0.000 2.400 87 M HA 0.527 5.007 4.480 -0.000 0.000 0.241 87 M C -1.234 174.999 176.300 -0.111 0.000 1.158 87 M CA -0.457 54.658 55.300 -0.308 0.000 0.613 87 M CB 0.609 33.031 32.600 -0.297 0.000 1.615 87 M HN 0.169 nan 8.290 nan 0.000 0.371 88 A N 1.979 124.749 122.820 -0.083 0.000 2.340 88 A HA 1.001 5.321 4.320 -0.000 0.000 0.331 88 A C -2.722 174.839 177.584 -0.040 0.000 1.140 88 A CA -1.705 50.308 52.037 -0.040 0.000 0.801 88 A CB 0.517 19.507 19.000 -0.017 0.000 1.234 88 A HN 0.440 nan 8.150 nan 0.000 0.469 89 P HA 0.022 nan 4.420 nan 0.000 0.255 89 P C 0.323 177.616 177.300 -0.012 0.000 1.173 89 P CA 1.024 64.113 63.100 -0.019 0.000 0.780 89 P CB 0.402 32.095 31.700 -0.012 0.000 0.758 90 S N 1.115 116.808 115.700 -0.011 0.000 2.822 90 S HA 0.025 4.495 4.470 -0.000 0.000 0.251 90 S C 0.957 175.558 174.600 0.002 0.000 0.946 90 S CA -0.364 57.836 58.200 0.001 0.000 1.377 90 S CB -0.909 62.295 63.200 0.008 0.000 1.230 90 S HN 0.253 nan 8.310 nan 0.000 0.671 91 L N 2.763 123.981 121.223 -0.008 0.000 2.083 91 L HA 0.035 4.375 4.340 -0.000 0.000 0.209 91 L C 1.570 178.435 176.870 -0.007 0.000 1.083 91 L CA 2.162 56.996 54.840 -0.010 0.000 0.752 91 L CB -0.579 41.470 42.059 -0.018 0.000 0.899 91 L HN 0.116 nan 8.230 nan 0.000 0.433 92 D N 0.195 120.592 120.400 -0.005 0.000 2.104 92 D HA -0.181 4.459 4.640 -0.000 0.000 0.194 92 D C 2.250 178.554 176.300 0.007 0.000 0.994 92 D CA 1.677 55.675 54.000 -0.002 0.000 0.830 92 D CB -0.381 40.418 40.800 -0.001 0.000 0.959 92 D HN 0.505 nan 8.370 nan 0.000 0.452 93 A N 0.741 123.570 122.820 0.014 0.000 1.933 93 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 93 A C 2.169 179.773 177.584 0.034 0.000 1.175 93 A CA 1.381 53.435 52.037 0.027 0.000 0.628 93 A CB -0.401 18.619 19.000 0.033 0.000 0.814 93 A HN 0.128 nan 8.150 nan 0.000 0.444 94 R N -0.927 119.589 120.500 0.025 0.000 2.073 94 R HA -0.077 4.263 4.340 -0.000 0.000 0.229 94 R C 2.466 178.764 176.300 -0.005 0.000 1.120 94 R CA 1.263 57.376 56.100 0.022 0.000 0.967 94 R CB -0.273 30.038 30.300 0.018 0.000 0.862 94 R HN 0.534 nan 8.270 nan 0.000 0.436 95 Q N 0.842 120.635 119.800 -0.011 0.000 2.061 95 Q HA -0.180 4.160 4.340 -0.000 0.000 0.204 95 Q C 1.594 177.584 176.000 -0.017 0.000 0.984 95 Q CA 1.492 57.280 55.803 -0.024 0.000 0.846 95 Q CB -0.289 28.434 28.738 -0.026 0.000 0.902 95 Q HN 0.319 nan 8.270 nan 0.000 0.421 96 D N 0.176 120.576 120.400 0.000 0.000 2.158 96 D HA -0.169 4.471 4.640 -0.000 0.000 0.197 96 D C 1.946 178.252 176.300 0.010 0.000 0.995 96 D CA 1.257 55.264 54.000 0.013 0.000 0.846 96 D CB -0.161 40.655 40.800 0.027 0.000 0.941 96 D HN 0.249 nan 8.370 nan 0.000 0.456 97 M N -0.123 119.478 119.600 0.002 0.000 2.073 97 M HA -0.123 4.357 4.480 -0.000 0.000 0.259 97 M C 2.422 178.596 176.300 -0.209 0.000 1.079 97 M CA 1.148 56.416 55.300 -0.054 0.000 1.131 97 M CB -0.237 32.344 32.600 -0.031 0.000 1.316 97 M HN 0.008 nan 8.290 nan 0.000 0.415 98 V N -3.145 116.662 119.914 -0.178 0.000 2.667 98 V HA -0.056 4.064 4.120 -0.000 0.000 0.252 98 V C 2.002 178.050 176.094 -0.078 0.000 1.065 98 V CA 0.976 63.174 62.300 -0.171 0.000 1.083 98 V CB -1.053 30.706 31.823 -0.107 0.000 0.692 98 V HN 0.305 nan 8.190 nan 0.000 0.468 99 V N -0.031 119.860 119.914 -0.039 0.000 2.759 99 V HA -0.137 3.983 4.120 -0.000 0.000 0.256 99 V C 2.455 178.555 176.094 0.011 0.000 1.080 99 V CA 1.984 64.289 62.300 0.007 0.000 1.101 99 V CB 0.164 31.995 31.823 0.012 0.000 0.698 99 V HN 0.503 nan 8.190 nan 0.000 0.477 100 V N -0.632 119.272 119.914 -0.018 0.000 2.581 100 V HA -0.038 4.082 4.120 -0.000 0.000 0.240 100 V C 2.360 178.437 176.094 -0.027 0.000 1.054 100 V CA 1.466 63.764 62.300 -0.005 0.000 1.076 100 V CB 0.006 31.837 31.823 0.013 0.000 0.748 100 V HN 0.552 nan 8.190 nan 0.000 0.474 101 E N 0.453 120.592 120.200 -0.102 0.000 2.150 101 E HA -0.148 4.202 4.350 -0.000 0.000 0.193 101 E C 1.970 178.527 176.600 -0.073 0.000 0.985 101 E CA 1.364 57.687 56.400 -0.128 0.000 0.814 101 E CB -0.238 29.211 29.700 -0.419 0.000 0.752 101 E HN 0.308 nan 8.360 nan 0.000 0.466 102 V N 1.583 121.460 119.914 -0.062 0.000 2.237 102 V HA -0.172 3.948 4.120 -0.000 0.000 0.245 102 V C -0.808 175.284 176.094 -0.003 0.000 1.046 102 V CA 2.358 64.647 62.300 -0.018 0.000 1.007 102 V CB -1.413 30.416 31.823 0.011 0.000 0.638 102 V HN 0.335 nan 8.190 nan 0.000 0.445 103 P HA -0.166 nan 4.420 nan 0.000 0.217 103 P C 1.663 178.961 177.300 -0.003 0.000 1.150 103 P CA 1.441 64.541 63.100 -0.000 0.000 0.832 103 P CB -0.157 31.548 31.700 0.008 0.000 0.787 104 R N -0.401 120.101 120.500 0.003 0.000 2.080 104 R HA -0.143 4.197 4.340 -0.000 0.000 0.236 104 R C 2.190 178.499 176.300 0.015 0.000 1.137 104 R CA 1.347 57.454 56.100 0.012 0.000 0.943 104 R CB -1.037 29.280 30.300 0.028 0.000 0.846 104 R HN 0.069 nan 8.270 nan 0.000 0.431 105 L N 0.429 121.663 121.223 0.020 0.000 2.093 105 L HA -0.003 4.337 4.340 -0.000 0.000 0.208 105 L C 2.198 179.076 176.870 0.014 0.000 1.085 105 L CA 2.218 57.075 54.840 0.028 0.000 0.755 105 L CB -0.966 41.117 42.059 0.039 0.000 0.904 105 L HN 0.336 nan 8.230 nan 0.000 0.435 106 G N -0.933 107.869 108.800 0.004 0.000 2.418 106 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.217 106 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.217 106 G C 1.690 176.579 174.900 -0.018 0.000 1.158 106 G CA 0.834 45.929 45.100 -0.009 0.000 0.771 106 G HN 0.447 nan 8.290 nan 0.000 0.545 107 K N 0.524 120.915 120.400 -0.015 0.000 2.032 107 K HA -0.126 4.194 4.320 -0.000 0.000 0.209 107 K C 2.265 178.856 176.600 -0.016 0.000 1.048 107 K CA 1.590 57.866 56.287 -0.018 0.000 0.927 107 K CB -0.275 32.216 32.500 -0.016 0.000 0.712 107 K HN 0.386 nan 8.250 nan 0.000 0.441 108 E N -0.093 120.101 120.200 -0.010 0.000 2.049 108 E HA -0.236 4.114 4.350 -0.000 0.000 0.198 108 E C 1.979 178.563 176.600 -0.027 0.000 1.007 108 E CA 1.379 57.772 56.400 -0.011 0.000 0.809 108 E CB -0.181 29.518 29.700 -0.002 0.000 0.749 108 E HN 0.500 nan 8.360 nan 0.000 0.450 109 A N 1.228 124.026 122.820 -0.036 0.000 1.877 109 A HA -0.155 4.165 4.320 -0.000 0.000 0.216 109 A C 2.367 179.913 177.584 -0.062 0.000 1.186 109 A CA 1.934 53.930 52.037 -0.069 0.000 0.620 109 A CB -0.700 18.252 19.000 -0.079 0.000 0.822 109 A HN 0.342 nan 8.150 nan 0.000 0.443 110 A N -0.577 122.216 122.820 -0.045 0.000 1.883 110 A HA -0.041 4.279 4.320 -0.000 0.000 0.217 110 A C 2.242 179.818 177.584 -0.014 0.000 1.186 110 A CA 1.868 53.884 52.037 -0.035 0.000 0.624 110 A CB -1.109 17.873 19.000 -0.029 0.000 0.822 110 A HN 0.425 nan 8.150 nan 0.000 0.444 111 V N 0.296 120.203 119.914 -0.011 0.000 2.282 111 V HA -0.334 3.786 4.120 -0.000 0.000 0.249 111 V C 2.535 178.632 176.094 0.005 0.000 1.057 111 V CA 2.517 64.817 62.300 0.001 0.000 1.032 111 V CB -0.684 31.136 31.823 -0.005 0.000 0.645 111 V HN 0.557 nan 8.190 nan 0.000 0.447 112 K N -0.116 120.276 120.400 -0.014 0.000 2.026 112 K HA -0.146 4.174 4.320 -0.000 0.000 0.208 112 K C 2.336 178.933 176.600 -0.005 0.000 1.048 112 K CA 1.525 57.801 56.287 -0.019 0.000 0.929 112 K CB -0.470 32.002 32.500 -0.046 0.000 0.713 112 K HN 0.477 nan 8.250 nan 0.000 0.439 113 A N 1.452 124.262 122.820 -0.017 0.000 1.908 113 A HA -0.162 4.158 4.320 -0.000 0.000 0.218 113 A C 2.129 179.759 177.584 0.075 0.000 1.181 113 A CA 1.398 53.432 52.037 -0.005 0.000 0.627 113 A CB -0.589 18.381 19.000 -0.050 0.000 0.818 113 A HN 0.197 nan 8.150 nan 0.000 0.445 114 I N -0.671 119.955 120.570 0.093 0.000 2.315 114 I HA -0.227 3.943 4.170 -0.000 0.000 0.248 114 I C 2.482 178.699 176.117 0.167 0.000 1.117 114 I CA 1.752 63.175 61.300 0.205 0.000 1.404 114 I CB -0.135 37.959 38.000 0.156 0.000 1.071 114 I HN 0.410 nan 8.210 nan 0.000 0.419 115 K N 1.203 121.652 120.400 0.081 0.000 2.057 115 K HA -0.250 4.070 4.320 -0.000 0.000 0.207 115 K C 2.089 178.719 176.600 0.050 0.000 1.049 115 K CA 1.651 57.964 56.287 0.043 0.000 0.931 115 K CB -0.102 32.407 32.500 0.016 0.000 0.714 115 K HN 0.276 nan 8.250 nan 0.000 0.440 116 E N -0.376 119.866 120.200 0.069 0.000 2.051 116 E HA -0.223 4.127 4.350 -0.000 0.000 0.192 116 E C 1.740 178.419 176.600 0.133 0.000 0.991 116 E CA 1.228 57.670 56.400 0.069 0.000 0.799 116 E CB -0.286 29.444 29.700 0.050 0.000 0.748 116 E HN 0.504 nan 8.360 nan 0.000 0.449 117 W N 0.714 121.993 121.300 -0.035 0.000 2.318 117 W HA -0.190 4.470 4.660 -0.000 0.000 0.313 117 W C 1.616 178.119 176.519 -0.026 0.000 1.221 117 W CA 2.993 60.320 57.345 -0.030 0.000 1.266 117 W CB -0.658 28.786 29.460 -0.026 0.000 1.150 117 W HN 0.383 nan 8.180 nan 0.000 0.496 118 G N -1.281 107.462 108.800 -0.094 0.000 2.213 118 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.236 118 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.236 118 G C 0.394 175.027 174.900 -0.445 0.000 0.991 118 G CA 0.338 45.299 45.100 -0.232 0.000 0.629 118 G HN 0.390 nan 8.290 nan 0.000 0.517 119 Q N 1.081 120.311 119.800 -0.949 0.000 2.221 119 Q HA 0.533 4.873 4.340 -0.000 0.000 0.242 119 Q C -2.365 173.243 176.000 -0.653 0.000 0.940 119 Q CA -1.996 53.192 55.803 -1.026 0.000 0.896 119 Q CB 0.637 28.321 28.738 -1.758 0.000 1.226 119 Q HN 0.313 nan 8.270 nan 0.000 0.463 120 P HA 0.003 nan 4.420 nan 0.000 0.268 120 P C 0.333 177.606 177.300 -0.046 0.000 1.204 120 P CA 0.076 63.081 63.100 -0.159 0.000 0.768 120 P CB 0.455 32.094 31.700 -0.101 0.000 0.842 121 K N 1.282 121.707 120.400 0.043 0.000 2.360 121 K HA -0.118 4.202 4.320 -0.000 0.000 0.201 121 K C 1.401 178.060 176.600 0.100 0.000 1.046 121 K CA 1.554 57.925 56.287 0.140 0.000 0.945 121 K CB -0.562 31.987 32.500 0.083 0.000 0.750 121 K HN 0.381 nan 8.250 nan 0.000 0.464 122 S N 1.012 116.741 115.700 0.049 0.000 2.500 122 S HA -0.054 4.416 4.470 -0.000 0.000 0.239 122 S C 1.355 176.014 174.600 0.099 0.000 0.989 122 S CA 0.483 58.708 58.200 0.041 0.000 0.951 122 S CB -0.110 63.109 63.200 0.031 0.000 0.759 122 S HN 0.358 nan 8.310 nan 0.000 0.523 123 K N 0.433 120.931 120.400 0.163 0.000 2.404 123 K HA 0.326 4.646 4.320 -0.000 0.000 0.194 123 K C -0.078 176.707 176.600 0.307 0.000 1.023 123 K CA -0.059 56.370 56.287 0.237 0.000 1.094 123 K CB 0.122 32.765 32.500 0.239 0.000 0.841 123 K HN 0.482 nan 8.250 nan 0.000 0.523 124 I N 2.640 123.359 120.570 0.248 0.000 2.379 124 I HA -0.060 4.110 4.170 -0.000 0.000 0.290 124 I C 1.539 177.720 176.117 0.105 0.000 1.063 124 I CA 0.094 61.479 61.300 0.141 0.000 1.351 124 I CB 1.208 39.260 38.000 0.088 0.000 1.410 124 I HN 0.136 nan 8.210 nan 0.000 0.505 125 T N 1.219 115.863 114.554 0.149 0.000 3.037 125 T HA 0.139 4.489 4.350 -0.000 0.000 0.252 125 T C 0.401 175.103 174.700 0.003 0.000 1.073 125 T CA 0.382 62.566 62.100 0.140 0.000 1.091 125 T CB -0.001 69.019 68.868 0.254 0.000 0.935 125 T HN 0.502 nan 8.240 nan 0.000 0.488 126 H N -0.152 118.958 119.070 0.066 0.000 2.851 126 H HA 0.743 5.299 4.556 -0.000 0.000 0.372 126 H C -1.596 173.772 175.328 0.066 0.000 1.158 126 H CA -1.098 55.021 56.048 0.118 0.000 1.159 126 H CB 2.001 31.837 29.762 0.125 0.000 1.757 126 H HN 0.175 nan 8.280 nan 0.000 0.546 127 L N 2.973 124.337 121.223 0.234 0.000 2.441 127 L HA 0.558 4.898 4.340 -0.000 0.000 0.270 127 L C -1.664 175.317 176.870 0.185 0.000 0.973 127 L CA -0.263 54.653 54.840 0.128 0.000 0.842 127 L CB 0.890 42.977 42.059 0.047 0.000 1.239 127 L HN 0.628 nan 8.230 nan 0.000 0.406 128 I N 5.754 126.378 120.570 0.091 0.000 2.321 128 I HA 0.496 4.666 4.170 -0.000 0.000 0.291 128 I C -0.599 175.521 176.117 0.005 0.000 0.998 128 I CA -0.729 60.613 61.300 0.070 0.000 1.227 128 I CB 1.695 39.684 38.000 -0.020 0.000 1.368 128 I HN 0.306 nan 8.210 nan 0.000 0.466 129 V N 5.828 125.734 119.914 -0.013 0.000 2.555 129 V HA 0.419 4.539 4.120 -0.000 0.000 0.302 129 V C -0.580 175.454 176.094 -0.100 0.000 1.038 129 V CA -0.552 61.708 62.300 -0.067 0.000 0.887 129 V CB 1.916 33.681 31.823 -0.095 0.000 0.991 129 V HN 0.885 nan 8.190 nan 0.000 0.434 130 C N 4.036 123.287 119.300 -0.082 0.000 2.535 130 C HA 0.883 5.343 4.460 -0.000 0.000 0.319 130 C C -0.197 174.765 174.990 -0.047 0.000 1.171 130 C CA 0.086 59.059 59.018 -0.074 0.000 1.394 130 C CB 0.948 28.659 27.740 -0.049 0.000 1.990 130 C HN 1.074 nan 8.230 nan 0.000 0.466 131 T N 2.461 117.001 114.554 -0.023 0.000 2.840 131 T HA 0.535 4.885 4.350 -0.000 0.000 0.317 131 T C 0.267 175.014 174.700 0.078 0.000 1.401 131 T CA -0.082 62.041 62.100 0.037 0.000 1.028 131 T CB 1.723 70.636 68.868 0.076 0.000 1.317 131 T HN 0.657 nan 8.240 nan 0.000 0.495 132 T N 1.545 116.130 114.554 0.051 0.000 3.040 132 T HA 0.250 4.600 4.350 -0.000 0.000 0.266 132 T C 0.174 174.888 174.700 0.023 0.000 1.005 132 T CA -0.098 62.021 62.100 0.031 0.000 0.906 132 T CB 0.141 69.000 68.868 -0.015 0.000 1.082 132 T HN 0.646 nan 8.240 nan 0.000 0.531 133 S N 1.385 117.109 115.700 0.039 0.000 2.594 133 S HA 0.699 5.169 4.470 -0.000 0.000 0.322 133 S C 0.441 175.052 174.600 0.019 0.000 1.085 133 S CA -0.568 57.637 58.200 0.008 0.000 1.116 133 S CB 1.032 64.226 63.200 -0.009 0.000 0.979 133 S HN 0.674 nan 8.310 nan 0.000 0.465 134 G N 1.194 109.978 108.800 -0.026 0.000 2.758 134 G HA2 0.172 4.132 3.960 -0.000 0.000 0.686 134 G HA3 0.172 4.132 3.960 -0.000 0.000 0.686 134 G C -0.585 174.184 174.900 -0.218 0.000 1.389 134 G CA -0.456 44.596 45.100 -0.079 0.000 0.845 134 G HN 2.109 nan 8.290 nan 0.000 0.572 135 V N -2.208 117.485 119.914 -0.369 0.000 3.078 135 V HA 1.006 5.126 4.120 -0.000 0.000 0.311 135 V C -0.456 175.403 176.094 -0.392 0.000 1.138 135 V CA 0.046 61.831 62.300 -0.858 0.000 1.007 135 V CB 2.158 33.465 31.823 -0.860 0.000 1.045 135 V HN 1.649 nan 8.190 nan 0.000 0.432 136 D N 1.276 121.518 120.400 -0.262 0.000 2.710 136 D HA 0.623 5.263 4.640 -0.000 0.000 0.276 136 D C -1.407 174.913 176.300 0.033 0.000 1.267 136 D CA -0.485 53.485 54.000 -0.051 0.000 0.772 136 D CB 2.067 42.880 40.800 0.022 0.000 1.299 136 D HN 0.834 nan 8.370 nan 0.000 0.421 137 M N 2.026 121.631 119.600 0.008 0.000 2.263 137 M HA 0.414 4.894 4.480 -0.000 0.000 0.295 137 M C -2.221 174.043 176.300 -0.061 0.000 1.028 137 M CA -1.635 53.663 55.300 -0.003 0.000 0.921 137 M CB 1.814 34.404 32.600 -0.017 0.000 1.601 137 M HN 0.282 nan 8.290 nan 0.000 0.440 138 P HA 0.113 nan 4.420 nan 0.000 0.267 138 P C 0.179 177.514 177.300 0.058 0.000 1.195 138 P CA -0.072 62.941 63.100 -0.145 0.000 0.773 138 P CB 0.296 31.675 31.700 -0.535 0.000 0.837 139 G N 0.101 108.984 108.800 0.137 0.000 2.508 139 G HA2 0.371 4.331 3.960 -0.000 0.000 0.278 139 G HA3 0.371 4.331 3.960 -0.000 0.000 0.278 139 G C 0.988 176.005 174.900 0.197 0.000 1.389 139 G CA -0.099 45.148 45.100 0.245 0.000 1.050 139 G HN 0.536 nan 8.290 nan 0.000 0.522 140 A N -0.534 122.364 122.820 0.131 0.000 2.121 140 A HA -0.010 4.310 4.320 -0.000 0.000 0.218 140 A C 1.957 179.547 177.584 0.011 0.000 1.154 140 A CA 2.011 54.085 52.037 0.063 0.000 0.679 140 A CB -0.442 18.574 19.000 0.028 0.000 0.795 140 A HN 0.679 nan 8.150 nan 0.000 0.458 141 D N -1.138 119.254 120.400 -0.014 0.000 2.117 141 D HA -0.240 4.400 4.640 -0.000 0.000 0.198 141 D C 1.798 178.116 176.300 0.030 0.000 0.982 141 D CA 1.528 55.522 54.000 -0.011 0.000 0.828 141 D CB -0.826 39.958 40.800 -0.027 0.000 0.967 141 D HN 0.563 nan 8.370 nan 0.000 0.464 142 Y N 1.519 121.799 120.300 -0.034 0.000 2.163 142 Y HA -0.185 4.365 4.550 0.000 0.000 0.288 142 Y C 2.448 178.337 175.900 -0.017 0.000 1.136 142 Y CA 1.809 59.895 58.100 -0.024 0.000 1.147 142 Y CB -0.205 38.248 38.460 -0.011 0.000 0.987 142 Y HN -0.190 nan 8.280 nan 0.000 0.509 143 Q N 0.564 120.365 119.800 0.002 0.000 2.096 143 Q HA -0.186 4.154 4.340 -0.000 0.000 0.204 143 Q C 2.466 178.373 176.000 -0.153 0.000 0.982 143 Q CA 1.823 57.570 55.803 -0.095 0.000 0.850 143 Q CB -0.694 28.071 28.738 0.045 0.000 0.901 143 Q HN 0.582 nan 8.270 nan 0.000 0.422 144 L N 0.081 121.244 121.223 -0.099 0.000 2.093 144 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 144 L C 2.357 179.155 176.870 -0.119 0.000 1.085 144 L CA 1.167 55.956 54.840 -0.086 0.000 0.755 144 L CB -0.436 41.590 42.059 -0.055 0.000 0.904 144 L HN 0.208 nan 8.230 nan 0.000 0.435 145 T N -0.613 113.845 114.554 -0.160 0.000 2.708 145 T HA -0.262 4.088 4.350 -0.000 0.000 0.266 145 T C 1.904 176.478 174.700 -0.210 0.000 1.037 145 T CA 1.561 63.556 62.100 -0.175 0.000 1.146 145 T CB -0.070 68.687 68.868 -0.185 0.000 0.865 145 T HN 0.235 nan 8.240 nan 0.000 0.435 146 K N 0.620 120.830 120.400 -0.317 0.000 2.002 146 K HA -0.009 4.311 4.320 -0.000 0.000 0.209 146 K C 2.336 178.840 176.600 -0.161 0.000 1.048 146 K CA 1.147 57.264 56.287 -0.283 0.000 0.930 146 K CB -0.357 31.894 32.500 -0.414 0.000 0.714 146 K HN 0.253 nan 8.250 nan 0.000 0.438 147 L N 0.789 121.928 121.223 -0.139 0.000 2.079 147 L HA -0.204 4.136 4.340 -0.000 0.000 0.210 147 L C 2.206 179.037 176.870 -0.065 0.000 1.081 147 L CA 1.170 55.961 54.840 -0.082 0.000 0.752 147 L CB -0.163 41.859 42.059 -0.063 0.000 0.896 147 L HN 0.283 nan 8.230 nan 0.000 0.433 148 L N -1.178 120.003 121.223 -0.071 0.000 2.529 148 L HA 0.182 4.522 4.340 -0.000 0.000 0.223 148 L C 1.241 178.080 176.870 -0.052 0.000 1.113 148 L CA 0.411 55.221 54.840 -0.050 0.000 0.861 148 L CB -0.063 41.970 42.059 -0.043 0.000 1.012 148 L HN 0.407 nan 8.230 nan 0.000 0.461 149 G N 1.172 109.928 108.800 -0.073 0.000 2.225 149 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.264 149 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.264 149 G C 0.166 175.019 174.900 -0.080 0.000 1.060 149 G CA -0.161 44.896 45.100 -0.072 0.000 0.833 149 G HN 0.182 nan 8.290 nan 0.000 0.498 150 L N -0.244 120.921 121.223 -0.097 0.000 2.472 150 L HA 0.352 4.692 4.340 -0.000 0.000 0.260 150 L C 1.507 178.267 176.870 -0.183 0.000 1.209 150 L CA -0.834 53.938 54.840 -0.113 0.000 0.817 150 L CB 0.275 42.270 42.059 -0.107 0.000 1.106 150 L HN 0.173 nan 8.230 nan 0.000 0.479 151 R N 1.908 122.241 120.500 -0.279 0.000 2.623 151 R HA 0.030 4.370 4.340 -0.000 0.000 0.271 151 R C -1.540 174.474 176.300 -0.477 0.000 1.043 151 R CA -1.292 54.490 56.100 -0.530 0.000 1.083 151 R CB -0.011 29.624 30.300 -1.109 0.000 0.974 151 R HN 0.375 nan 8.270 nan 0.000 0.436 152 P HA -0.118 nan 4.420 nan 0.000 0.220 152 P C 0.450 177.692 177.300 -0.097 0.000 1.148 152 P CA 1.400 64.412 63.100 -0.147 0.000 0.803 152 P CB -0.122 31.566 31.700 -0.020 0.000 0.782 153 Y N -2.431 117.859 120.300 -0.017 0.000 2.532 153 Y HA 0.410 4.960 4.550 -0.000 0.000 0.283 153 Y C 0.671 176.538 175.900 -0.055 0.000 1.181 153 Y CA -1.330 56.751 58.100 -0.032 0.000 1.256 153 Y CB -1.093 37.351 38.460 -0.027 0.000 1.112 153 Y HN -0.307 nan 8.280 nan 0.000 0.521 154 V N 2.681 122.501 119.914 -0.156 0.000 2.585 154 V HA 0.063 4.183 4.120 -0.000 0.000 0.296 154 V C 0.139 176.182 176.094 -0.085 0.000 1.035 154 V CA -0.656 61.580 62.300 -0.107 0.000 1.084 154 V CB 0.550 32.300 31.823 -0.121 0.000 0.953 154 V HN 0.432 nan 8.190 nan 0.000 0.483 155 K N 7.029 127.340 120.400 -0.148 0.000 2.349 155 K HA 0.382 4.702 4.320 -0.000 0.000 0.289 155 K C -0.224 176.307 176.600 -0.116 0.000 1.064 155 K CA -0.022 56.149 56.287 -0.193 0.000 0.947 155 K CB 0.662 32.961 32.500 -0.336 0.000 1.007 155 K HN 0.653 nan 8.250 nan 0.000 0.478 156 R N 2.205 122.557 120.500 -0.246 0.000 2.668 156 R HA 0.374 4.714 4.340 -0.000 0.000 0.279 156 R C -1.006 174.977 176.300 -0.527 0.000 0.976 156 R CA -0.758 55.233 56.100 -0.181 0.000 0.978 156 R CB 1.021 31.264 30.300 -0.095 0.000 1.133 156 R HN 0.449 nan 8.270 nan 0.000 0.484 157 Y N 1.407 121.703 120.300 -0.006 0.000 2.373 157 Y HA 0.267 4.817 4.550 -0.000 0.000 0.327 157 Y C -0.487 175.378 175.900 -0.058 0.000 1.036 157 Y CA -0.858 57.234 58.100 -0.014 0.000 1.265 157 Y CB 1.545 40.006 38.460 0.002 0.000 1.108 157 Y HN 0.343 nan 8.280 nan 0.000 0.471 158 M N 5.319 124.920 119.600 0.003 0.000 2.094 158 M HA 0.449 4.929 4.480 -0.000 0.000 0.348 158 M C -1.451 174.772 176.300 -0.129 0.000 1.267 158 M CA -0.745 54.473 55.300 -0.138 0.000 1.125 158 M CB 0.278 32.770 32.600 -0.180 0.000 1.527 158 M HN 0.381 nan 8.290 nan 0.000 0.447 159 M N 5.947 125.466 119.600 -0.136 0.000 2.080 159 M HA 0.295 4.775 4.480 -0.000 0.000 0.350 159 M C -1.341 174.919 176.300 -0.067 0.000 1.143 159 M CA -0.213 55.057 55.300 -0.049 0.000 1.064 159 M CB -0.537 32.056 32.600 -0.012 0.000 1.429 159 M HN 0.473 nan 8.290 nan 0.000 0.418 160 Y N 0.991 121.304 120.300 0.022 0.000 2.496 160 Y HA 0.301 4.851 4.550 -0.000 0.000 0.331 160 Y C 1.110 177.011 175.900 0.002 0.000 1.140 160 Y CA -0.339 57.766 58.100 0.008 0.000 1.166 160 Y CB 1.077 39.544 38.460 0.012 0.000 1.249 160 Y HN 0.685 nan 8.280 nan 0.000 0.479 161 Q N 0.609 120.534 119.800 0.208 0.000 2.434 161 Q HA -0.263 4.077 4.340 -0.000 0.000 0.299 161 Q C 0.588 176.612 176.000 0.041 0.000 1.286 161 Q CA 0.837 56.691 55.803 0.085 0.000 0.872 161 Q CB -0.569 28.207 28.738 0.064 0.000 1.193 161 Q HN 0.757 nan 8.270 nan 0.000 0.466 162 Q N -1.057 118.735 119.800 -0.014 0.000 2.061 162 Q HA 0.261 4.601 4.340 -0.000 0.000 0.195 162 Q C 1.281 177.070 176.000 -0.352 0.000 0.967 162 Q CA 1.401 57.117 55.803 -0.145 0.000 0.829 162 Q CB 0.139 28.770 28.738 -0.178 0.000 0.900 162 Q HN 0.668 nan 8.270 nan 0.000 0.450 166 A N 1.453 124.128 122.820 -0.242 0.000 2.206 166 A HA 0.427 4.747 4.320 -0.000 0.000 0.211 166 A C 2.218 179.789 177.584 -0.021 0.000 1.158 166 A CA 1.220 53.191 52.037 -0.111 0.000 0.761 166 A CB -1.319 17.519 19.000 -0.270 0.000 0.801 166 A HN 0.584 nan 8.150 nan 0.000 0.473 167 G N 0.175 108.967 108.800 -0.013 0.000 2.440 167 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.218 167 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.218 167 G C 1.490 176.383 174.900 -0.012 0.000 1.154 167 G CA 1.170 46.264 45.100 -0.010 0.000 0.767 167 G HN 0.601 nan 8.290 nan 0.000 0.552 168 G N 0.348 109.156 108.800 0.013 0.000 2.421 168 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.216 168 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.216 168 G C 1.875 176.780 174.900 0.009 0.000 1.171 168 G CA 1.810 46.909 45.100 -0.002 0.000 0.775 168 G HN 0.377 nan 8.290 nan 0.000 0.543 169 T N 1.366 115.973 114.554 0.088 0.000 2.635 169 T HA -0.216 4.134 4.350 -0.000 0.000 0.267 169 T C 2.666 177.363 174.700 -0.004 0.000 1.040 169 T CA 2.338 64.483 62.100 0.074 0.000 1.156 169 T CB -0.714 68.259 68.868 0.176 0.000 0.863 169 T HN 0.386 nan 8.240 nan 0.000 0.430 170 V N 0.256 120.158 119.914 -0.020 0.000 2.490 170 V HA -0.036 4.084 4.120 -0.000 0.000 0.250 170 V C 2.302 178.346 176.094 -0.085 0.000 1.061 170 V CA 1.357 63.624 62.300 -0.056 0.000 1.064 170 V CB -1.194 30.598 31.823 -0.053 0.000 0.670 170 V HN 0.420 nan 8.190 nan 0.000 0.461 171 L N 0.215 121.391 121.223 -0.078 0.000 2.056 171 L HA -0.073 4.267 4.340 -0.000 0.000 0.207 171 L C 3.015 179.818 176.870 -0.112 0.000 1.078 171 L CA 2.225 57.009 54.840 -0.094 0.000 0.749 171 L CB -0.559 41.447 42.059 -0.089 0.000 0.901 171 L HN 0.348 nan 8.230 nan 0.000 0.433 172 R N 0.197 120.631 120.500 -0.109 0.000 2.115 172 R HA -0.187 4.153 4.340 -0.000 0.000 0.230 172 R C 2.246 178.461 176.300 -0.142 0.000 1.111 172 R CA 1.140 57.159 56.100 -0.135 0.000 0.976 172 R CB -0.167 30.049 30.300 -0.140 0.000 0.870 172 R HN 0.207 nan 8.270 nan 0.000 0.445 173 L N 0.789 121.929 121.223 -0.137 0.000 2.023 173 L HA 0.075 4.415 4.340 -0.000 0.000 0.205 173 L C 2.331 179.061 176.870 -0.234 0.000 1.073 173 L CA 2.129 56.859 54.840 -0.183 0.000 0.745 173 L CB -0.882 41.066 42.059 -0.185 0.000 0.900 173 L HN 0.232 nan 8.230 nan 0.000 0.435 174 A N -0.461 122.233 122.820 -0.209 0.000 1.940 174 A HA -0.288 4.032 4.320 -0.000 0.000 0.219 174 A C 2.458 179.925 177.584 -0.195 0.000 1.176 174 A CA 2.064 53.971 52.037 -0.217 0.000 0.631 174 A CB -0.704 18.195 19.000 -0.167 0.000 0.814 174 A HN 0.537 nan 8.150 nan 0.000 0.446 175 K N -0.629 119.676 120.400 -0.157 0.000 2.063 175 K HA -0.215 4.105 4.320 -0.000 0.000 0.208 175 K C 1.198 177.716 176.600 -0.136 0.000 1.048 175 K CA 1.807 58.017 56.287 -0.129 0.000 0.928 175 K CB -0.202 32.230 32.500 -0.113 0.000 0.713 175 K HN 0.396 nan 8.250 nan 0.000 0.442 176 D N 0.631 120.939 120.400 -0.154 0.000 2.194 176 D HA -0.079 4.561 4.640 -0.000 0.000 0.204 176 D C 2.013 178.213 176.300 -0.168 0.000 0.964 176 D CA 0.705 54.622 54.000 -0.138 0.000 0.846 176 D CB 0.029 40.752 40.800 -0.128 0.000 0.962 176 D HN 0.236 nan 8.370 nan 0.000 0.490 177 L N 0.665 121.738 121.223 -0.251 0.000 2.027 177 L HA -0.117 4.223 4.340 -0.000 0.000 0.206 177 L C 2.562 179.222 176.870 -0.350 0.000 1.074 177 L CA 1.210 55.828 54.840 -0.369 0.000 0.745 177 L CB -0.492 41.235 42.059 -0.553 0.000 0.898 177 L HN -0.031 nan 8.230 nan 0.000 0.433 178 A N -0.101 122.558 122.820 -0.267 0.000 1.898 178 A HA -0.183 4.137 4.320 -0.000 0.000 0.216 178 A C 2.158 179.674 177.584 -0.113 0.000 1.181 178 A CA 1.470 53.396 52.037 -0.185 0.000 0.620 178 A CB -0.360 18.553 19.000 -0.144 0.000 0.819 178 A HN 0.437 nan 8.150 nan 0.000 0.442 179 E N -0.795 119.345 120.200 -0.099 0.000 2.158 179 E HA -0.124 4.226 4.350 -0.000 0.000 0.191 179 E C 1.350 177.924 176.600 -0.044 0.000 0.982 179 E CA 0.934 57.299 56.400 -0.059 0.000 0.823 179 E CB -0.103 29.566 29.700 -0.052 0.000 0.766 179 E HN 0.583 nan 8.360 nan 0.000 0.468 180 N N 0.626 119.294 118.700 -0.054 0.000 2.398 180 N HA -0.010 4.730 4.740 -0.000 0.000 0.188 180 N C -0.893 174.613 175.510 -0.007 0.000 1.122 180 N CA 0.183 53.217 53.050 -0.026 0.000 0.866 180 N CB 0.410 38.883 38.487 -0.023 0.000 0.970 180 N HN -0.020 nan 8.380 nan 0.000 0.462 181 N N 0.675 119.365 118.700 -0.017 0.000 2.519 181 N HA 0.040 4.780 4.740 -0.000 0.000 0.286 181 N C -1.316 174.208 175.510 0.025 0.000 1.079 181 N CA -0.488 52.576 53.050 0.022 0.000 0.878 181 N CB 1.877 40.400 38.487 0.060 0.000 1.375 181 N HN 0.127 nan 8.380 nan 0.000 0.514 182 K N 0.563 120.985 120.400 0.036 0.000 2.451 182 K HA 0.167 4.487 4.320 -0.000 0.000 0.280 182 K C 1.159 177.791 176.600 0.054 0.000 1.020 182 K CA 1.146 57.454 56.287 0.036 0.000 1.008 182 K CB 0.070 32.590 32.500 0.034 0.000 0.917 182 K HN 0.709 nan 8.250 nan 0.000 0.478 183 G N 1.979 110.811 108.800 0.054 0.000 2.184 183 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.264 183 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.264 183 G C 0.178 175.138 174.900 0.099 0.000 0.975 183 G CA 0.180 45.327 45.100 0.078 0.000 0.642 183 G HN 0.956 nan 8.290 nan 0.000 0.536 184 A N 0.222 123.089 122.820 0.079 0.000 2.425 184 A HA 0.703 5.023 4.320 -0.000 0.000 0.249 184 A C 0.625 178.236 177.584 0.045 0.000 1.084 184 A CA 0.175 52.273 52.037 0.100 0.000 0.781 184 A CB 0.382 19.383 19.000 0.002 0.000 1.019 184 A HN 0.359 nan 8.150 nan 0.000 0.490 185 R N 1.853 122.394 120.500 0.068 0.000 2.483 185 R HA 0.426 4.766 4.340 -0.000 0.000 0.303 185 R C -1.555 174.700 176.300 -0.076 0.000 0.987 185 R CA -0.499 55.562 56.100 -0.064 0.000 0.881 185 R CB 1.532 31.783 30.300 -0.082 0.000 1.177 185 R HN 0.468 nan 8.270 nan 0.000 0.451 186 V N 4.323 124.144 119.914 -0.154 0.000 2.394 186 V HA 0.302 4.422 4.120 -0.000 0.000 0.282 186 V C -0.004 175.988 176.094 -0.170 0.000 1.031 186 V CA -0.960 61.276 62.300 -0.107 0.000 0.881 186 V CB 1.613 33.346 31.823 -0.149 0.000 0.982 186 V HN 0.441 nan 8.190 nan 0.000 0.451 187 L N 7.247 128.402 121.223 -0.114 0.000 2.255 187 L HA 0.530 4.870 4.340 -0.000 0.000 0.289 187 L C -0.285 176.538 176.870 -0.078 0.000 1.046 187 L CA 0.204 54.971 54.840 -0.122 0.000 0.816 187 L CB 1.189 43.200 42.059 -0.079 0.000 1.197 187 L HN 0.465 nan 8.230 nan 0.000 0.427 188 V N 6.322 126.178 119.914 -0.096 0.000 2.347 188 V HA 0.512 4.632 4.120 -0.000 0.000 0.280 188 V C -0.306 175.746 176.094 -0.069 0.000 1.021 188 V CA -0.603 61.650 62.300 -0.078 0.000 0.847 188 V CB 1.574 33.342 31.823 -0.093 0.000 0.990 188 V HN 0.489 nan 8.190 nan 0.000 0.444 189 V N 4.218 124.100 119.914 -0.053 0.000 2.443 189 V HA 0.375 4.495 4.120 -0.000 0.000 0.293 189 V C -0.292 175.780 176.094 -0.037 0.000 1.021 189 V CA -0.427 61.844 62.300 -0.048 0.000 0.848 189 V CB 1.791 33.588 31.823 -0.043 0.000 0.998 189 V HN 0.942 nan 8.190 nan 0.000 0.424 190 C N 3.578 122.864 119.300 -0.024 0.000 2.303 190 C HA 0.771 5.231 4.460 -0.000 0.000 0.326 190 C C 0.539 175.542 174.990 0.022 0.000 1.285 190 C CA -0.308 58.707 59.018 -0.004 0.000 1.675 190 C CB 0.832 28.577 27.740 0.008 0.000 2.289 190 C HN 0.869 nan 8.230 nan 0.000 0.512 191 S N 3.116 118.827 115.700 0.019 0.000 2.736 191 S HA 0.499 4.969 4.470 -0.000 0.000 0.285 191 S C -1.310 173.309 174.600 0.032 0.000 1.163 191 S CA -0.364 57.856 58.200 0.033 0.000 1.025 191 S CB 0.498 63.708 63.200 0.017 0.000 1.030 191 S HN 0.757 nan 8.310 nan 0.000 0.486 192 E N 2.895 123.120 120.200 0.043 0.000 2.210 192 E HA 0.512 4.862 4.350 -0.000 0.000 0.266 192 E C -1.187 175.437 176.600 0.041 0.000 0.883 192 E CA -0.704 55.720 56.400 0.039 0.000 0.761 192 E CB 2.107 31.838 29.700 0.052 0.000 1.156 192 E HN 0.405 nan 8.360 nan 0.000 0.412 193 V N 2.028 121.955 119.914 0.022 0.000 2.525 193 V HA 0.147 4.267 4.120 -0.000 0.000 0.299 193 V C 1.116 177.228 176.094 0.029 0.000 1.034 193 V CA -0.662 61.649 62.300 0.018 0.000 0.863 193 V CB 1.626 33.408 31.823 -0.068 0.000 0.999 193 V HN 0.840 nan 8.190 nan 0.000 0.423 194 T N 0.533 115.134 114.554 0.078 0.000 3.227 194 T HA 0.014 4.364 4.350 -0.000 0.000 0.257 194 T C 1.679 176.454 174.700 0.124 0.000 1.162 194 T CA 0.784 62.938 62.100 0.089 0.000 1.051 194 T CB 0.095 69.052 68.868 0.149 0.000 0.953 194 T HN 0.766 nan 8.240 nan 0.000 0.535 195 A N 1.279 124.159 122.820 0.101 0.000 1.978 195 A HA 0.039 4.359 4.320 -0.000 0.000 0.220 195 A C 2.373 180.015 177.584 0.098 0.000 1.170 195 A CA 1.443 53.553 52.037 0.122 0.000 0.636 195 A CB -0.809 18.225 19.000 0.057 0.000 0.810 195 A HN 0.504 nan 8.150 nan 0.000 0.448 196 V N -0.005 119.933 119.914 0.040 0.000 3.129 196 V HA -0.096 4.024 4.120 -0.000 0.000 0.259 196 V C 2.405 178.503 176.094 0.006 0.000 1.116 196 V CA 1.976 64.284 62.300 0.014 0.000 1.127 196 V CB -0.802 31.009 31.823 -0.021 0.000 0.742 196 V HN 0.808 nan 8.190 nan 0.000 0.474 197 T N -3.445 111.113 114.554 0.008 0.000 2.990 197 T HA 0.202 4.551 4.350 -0.000 0.000 0.249 197 T C 0.523 175.235 174.700 0.020 0.000 1.039 197 T CA -0.279 61.789 62.100 -0.052 0.000 1.036 197 T CB -0.270 68.478 68.868 -0.200 0.000 0.994 197 T HN 0.183 nan 8.240 nan 0.000 0.489 198 F N 4.792 124.743 119.950 0.002 0.000 2.602 198 F HA 0.340 4.867 4.527 -0.000 0.000 0.385 198 F C 0.638 176.474 175.800 0.060 0.000 1.063 198 F CA -0.401 57.646 58.000 0.079 0.000 1.233 198 F CB 0.405 39.488 39.000 0.138 0.000 1.067 198 F HN 0.302 nan 8.300 nan 0.000 0.564 199 R N 4.346 124.528 120.500 -0.529 0.000 2.716 199 R HA 0.599 4.939 4.340 -0.000 0.000 0.271 199 R C -0.668 175.388 176.300 -0.407 0.000 1.028 199 R CA -0.791 55.109 56.100 -0.333 0.000 0.883 199 R CB 0.452 30.632 30.300 -0.199 0.000 1.250 199 R HN 0.798 nan 8.270 nan 0.000 0.465 200 G N 1.367 110.034 108.800 -0.223 0.000 2.614 200 G HA2 0.365 4.325 3.960 -0.000 0.000 0.239 200 G HA3 0.365 4.325 3.960 -0.000 0.000 0.239 200 G C -2.280 172.570 174.900 -0.084 0.000 1.240 200 G CA -0.977 43.974 45.100 -0.249 0.000 0.842 200 G HN 0.462 nan 8.290 nan 0.000 0.584 201 P HA 0.323 nan 4.420 nan 0.000 0.277 201 P C -0.572 176.602 177.300 -0.210 0.000 1.240 201 P CA -0.348 62.628 63.100 -0.207 0.000 0.798 201 P CB 1.768 33.207 31.700 -0.435 0.000 0.979 202 S N 0.545 116.099 115.700 -0.243 0.000 2.614 202 S HA 0.213 4.683 4.470 -0.000 0.000 0.275 202 S C 0.679 175.181 174.600 -0.163 0.000 1.161 202 S CA -0.633 57.376 58.200 -0.320 0.000 0.969 202 S CB 0.659 63.389 63.200 -0.784 0.000 1.059 202 S HN 0.534 nan 8.310 nan 0.000 0.482 203 D N 3.097 123.432 120.400 -0.109 0.000 2.310 203 D HA -0.100 4.540 4.640 -0.000 0.000 0.212 203 D C 1.179 177.405 176.300 -0.122 0.000 0.965 203 D CA 1.414 55.374 54.000 -0.066 0.000 0.879 203 D CB -0.355 40.426 40.800 -0.031 0.000 0.921 203 D HN 0.580 nan 8.370 nan 0.000 0.510 204 T N -3.029 111.385 114.554 -0.234 0.000 3.107 204 T HA 0.093 4.443 4.350 -0.000 0.000 0.249 204 T C 0.133 174.450 174.700 -0.638 0.000 1.096 204 T CA -0.131 61.733 62.100 -0.393 0.000 1.012 204 T CB -0.514 68.089 68.868 -0.441 0.000 0.977 204 T HN 0.228 nan 8.240 nan 0.000 0.527 205 H N 0.471 119.482 119.070 -0.098 0.000 2.439 205 H HA 0.465 5.021 4.556 -0.000 0.000 0.230 205 H C 0.850 176.186 175.328 0.013 0.000 1.420 205 H CA -0.453 55.574 56.048 -0.035 0.000 1.305 205 H CB 0.226 29.951 29.762 -0.062 0.000 1.667 205 H HN 0.083 nan 8.280 nan 0.000 0.515 206 L N 0.336 121.612 121.223 0.087 0.000 2.275 206 L HA -0.131 4.209 4.340 -0.000 0.000 0.215 206 L C 1.764 178.727 176.870 0.154 0.000 1.119 206 L CA 0.902 55.809 54.840 0.113 0.000 0.790 206 L CB -0.099 42.008 42.059 0.080 0.000 0.919 206 L HN 0.586 nan 8.230 nan 0.000 0.443 207 D N -1.063 119.420 120.400 0.138 0.000 2.117 207 D HA -0.205 4.435 4.640 -0.000 0.000 0.198 207 D C 2.168 178.615 176.300 0.246 0.000 0.982 207 D CA 1.396 55.473 54.000 0.127 0.000 0.828 207 D CB -0.421 40.380 40.800 0.002 0.000 0.967 207 D HN 0.110 nan 8.370 nan 0.000 0.464 208 S N -0.392 115.449 115.700 0.235 0.000 2.370 208 S HA -0.138 4.332 4.470 -0.000 0.000 0.226 208 S C 1.853 176.615 174.600 0.269 0.000 1.033 208 S CA 0.757 59.130 58.200 0.289 0.000 1.011 208 S CB -0.496 62.871 63.200 0.279 0.000 0.852 208 S HN 0.220 nan 8.310 nan 0.000 0.457 209 L N 1.713 123.071 121.223 0.224 0.000 2.042 209 L HA -0.029 4.311 4.340 -0.000 0.000 0.210 209 L C 2.375 179.431 176.870 0.311 0.000 1.076 209 L CA 1.619 56.580 54.840 0.202 0.000 0.749 209 L CB -0.956 41.234 42.059 0.217 0.000 0.893 209 L HN 0.221 nan 8.230 nan 0.000 0.432 210 V N -0.041 120.065 119.914 0.321 0.000 2.324 210 V HA -0.289 3.831 4.120 -0.000 0.000 0.250 210 V C 2.576 178.863 176.094 0.323 0.000 1.060 210 V CA 1.919 64.408 62.300 0.316 0.000 1.042 210 V CB -1.478 30.534 31.823 0.315 0.000 0.650 210 V HN 0.661 nan 8.190 nan 0.000 0.450 211 G N -0.954 108.061 108.800 0.360 0.000 2.442 211 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.219 211 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.219 211 G C 1.372 176.389 174.900 0.195 0.000 1.141 211 G CA 0.535 45.721 45.100 0.143 0.000 0.763 211 G HN 0.510 nan 8.290 nan 0.000 0.554 212 Q N 0.315 120.208 119.800 0.155 0.000 2.436 212 Q HA 0.142 4.482 4.340 -0.000 0.000 0.209 212 Q C 2.509 178.702 176.000 0.322 0.000 0.965 212 Q CA 1.002 56.882 55.803 0.128 0.000 0.910 212 Q CB -0.210 28.399 28.738 -0.215 0.000 0.980 212 Q HN 0.520 nan 8.270 nan 0.000 0.491 213 A N -0.341 122.665 122.820 0.310 0.000 2.044 213 A HA 0.143 4.463 4.320 -0.000 0.000 0.213 213 A C 1.899 179.467 177.584 -0.026 0.000 1.169 213 A CA 0.299 52.389 52.037 0.087 0.000 0.724 213 A CB 0.106 19.077 19.000 -0.049 0.000 0.840 213 A HN 0.263 nan 8.150 nan 0.000 0.463 214 L N -2.338 118.895 121.223 0.017 0.000 2.467 214 L HA 0.320 4.660 4.340 -0.000 0.000 0.213 214 L C -0.098 176.635 176.870 -0.228 0.000 1.053 214 L CA -0.188 54.566 54.840 -0.144 0.000 0.847 214 L CB -0.058 41.850 42.059 -0.252 0.000 1.075 214 L HN 0.203 nan 8.230 nan 0.000 0.479 215 F N 0.745 120.629 119.950 -0.111 0.000 2.412 215 F HA 0.512 5.039 4.527 0.000 0.000 0.348 215 F C 0.912 176.668 175.800 -0.072 0.000 1.102 215 F CA -0.265 57.672 58.000 -0.104 0.000 1.196 215 F CB 0.987 39.899 39.000 -0.146 0.000 1.144 215 F HN -0.176 nan 8.300 nan 0.000 0.541 216 G N 1.506 110.360 108.800 0.089 0.000 2.672 216 G HA2 0.489 4.449 3.960 -0.000 0.000 0.292 216 G HA3 0.489 4.449 3.960 -0.000 0.000 0.292 216 G C -1.950 172.994 174.900 0.073 0.000 1.375 216 G CA -0.849 44.284 45.100 0.054 0.000 0.890 216 G HN 0.366 nan 8.290 nan 0.000 0.476 217 D N -0.687 119.771 120.400 0.097 0.000 2.225 217 D HA 0.674 5.314 4.640 -0.000 0.000 0.249 217 D C 0.468 176.806 176.300 0.063 0.000 1.052 217 D CA 0.428 54.487 54.000 0.098 0.000 0.909 217 D CB 1.788 42.672 40.800 0.140 0.000 1.186 217 D HN 0.791 nan 8.370 nan 0.000 0.431 218 G N -0.991 107.838 108.800 0.049 0.000 2.556 218 G HA2 0.608 4.568 3.960 -0.000 0.000 0.294 218 G HA3 0.608 4.568 3.960 -0.000 0.000 0.294 218 G C -1.861 173.143 174.900 0.173 0.000 1.516 218 G CA -0.532 44.607 45.100 0.065 0.000 0.824 218 G HN 0.552 nan 8.290 nan 0.000 0.535 219 A N -0.447 122.534 122.820 0.268 0.000 2.401 219 A HA 1.071 5.391 4.320 -0.000 0.000 0.310 219 A C -0.109 177.532 177.584 0.094 0.000 1.075 219 A CA -0.013 52.130 52.037 0.177 0.000 0.746 219 A CB 1.812 20.851 19.000 0.066 0.000 1.277 219 A HN 2.447 nan 8.150 nan 0.000 0.425 220 A N 0.492 123.304 122.820 -0.013 0.000 2.422 220 A HA 0.906 5.226 4.320 -0.000 0.000 0.302 220 A C -0.345 177.162 177.584 -0.129 0.000 1.041 220 A CA 0.087 51.987 52.037 -0.228 0.000 0.708 220 A CB 1.410 20.237 19.000 -0.288 0.000 1.257 220 A HN 2.433 nan 8.150 nan 0.000 0.414 221 A N 1.588 124.318 122.820 -0.150 0.000 2.401 221 A HA 0.884 5.204 4.320 -0.000 0.000 0.310 221 A C -0.983 176.530 177.584 -0.117 0.000 1.075 221 A CA -0.474 51.497 52.037 -0.110 0.000 0.746 221 A CB 0.986 19.932 19.000 -0.091 0.000 1.277 221 A HN 0.959 nan 8.150 nan 0.000 0.425 222 L N 1.377 122.532 121.223 -0.114 0.000 2.327 222 L HA 0.627 4.967 4.340 -0.000 0.000 0.258 222 L C -1.039 175.721 176.870 -0.183 0.000 1.024 222 L CA -0.871 53.892 54.840 -0.127 0.000 0.825 222 L CB 1.901 43.895 42.059 -0.109 0.000 1.386 222 L HN 0.443 nan 8.230 nan 0.000 0.417 223 I N 2.253 122.677 120.570 -0.243 0.000 2.389 223 I HA 0.452 4.621 4.170 -0.000 0.000 0.288 223 I C -0.444 175.474 176.117 -0.331 0.000 0.999 223 I CA -0.485 60.564 61.300 -0.419 0.000 1.129 223 I CB 1.836 39.365 38.000 -0.785 0.000 1.288 223 I HN 0.179 nan 8.210 nan 0.000 0.444 224 V N 5.080 124.821 119.914 -0.289 0.000 2.555 224 V HA 0.948 5.068 4.120 -0.000 0.000 0.302 224 V C 0.281 176.260 176.094 -0.192 0.000 1.038 224 V CA -0.420 61.761 62.300 -0.198 0.000 0.887 224 V CB 1.971 33.700 31.823 -0.156 0.000 0.991 224 V HN 0.957 nan 8.190 nan 0.000 0.434 225 G N 2.085 110.805 108.800 -0.132 0.000 2.732 225 G HA2 0.546 4.506 3.960 -0.000 0.000 0.296 225 G HA3 0.546 4.506 3.960 -0.000 0.000 0.296 225 G C -1.191 173.683 174.900 -0.043 0.000 1.448 225 G CA -0.431 44.618 45.100 -0.086 0.000 0.911 225 G HN 0.563 nan 8.290 nan 0.000 0.528 226 S N 0.340 116.021 115.700 -0.031 0.000 2.654 226 S HA 0.550 5.020 4.470 -0.000 0.000 0.283 226 S C -0.343 174.263 174.600 0.009 0.000 1.180 226 S CA -0.288 57.904 58.200 -0.013 0.000 1.021 226 S CB 0.994 64.183 63.200 -0.019 0.000 1.018 226 S HN 0.708 nan 8.310 nan 0.000 0.532 227 D N 1.087 121.494 120.400 0.013 0.000 2.746 227 D HA -0.092 4.548 4.640 -0.000 0.000 0.241 227 D C -2.527 173.794 176.300 0.034 0.000 1.140 227 D CA 0.132 54.145 54.000 0.021 0.000 0.707 227 D CB -1.499 39.315 40.800 0.023 0.000 1.034 227 D HN 0.261 nan 8.370 nan 0.000 0.423 228 P HA 0.073 nan 4.420 nan 0.000 0.268 228 P C 0.260 177.587 177.300 0.045 0.000 1.205 228 P CA -0.420 62.713 63.100 0.054 0.000 0.771 228 P CB 0.746 32.471 31.700 0.043 0.000 0.858 229 V N 5.647 125.594 119.914 0.055 0.000 2.397 229 V HA 0.108 4.228 4.120 -0.000 0.000 0.262 229 V C -1.778 174.328 176.094 0.019 0.000 1.047 229 V CA -1.336 60.983 62.300 0.032 0.000 1.003 229 V CB -0.083 31.756 31.823 0.027 0.000 1.037 229 V HN 0.572 nan 8.190 nan 0.000 0.480 230 P HA 0.071 nan 4.420 nan 0.000 0.267 230 P C 0.593 177.890 177.300 -0.005 0.000 1.200 230 P CA 0.239 63.340 63.100 0.001 0.000 0.772 230 P CB 0.390 32.089 31.700 -0.002 0.000 0.855 231 E N -0.172 120.023 120.200 -0.009 0.000 3.799 231 E HA -0.224 4.126 4.350 -0.000 0.000 0.320 231 E C 0.829 177.418 176.600 -0.018 0.000 0.760 231 E CA 0.755 57.146 56.400 -0.015 0.000 1.153 231 E CB -0.930 28.761 29.700 -0.016 0.000 1.589 231 E HN 0.441 nan 8.360 nan 0.000 0.448 232 I N -0.110 120.451 120.570 -0.015 0.000 3.132 232 I HA 0.105 4.275 4.170 -0.000 0.000 0.255 232 I C 0.987 177.093 176.117 -0.019 0.000 1.118 232 I CA 0.453 61.736 61.300 -0.029 0.000 1.463 232 I CB -0.164 37.817 38.000 -0.031 0.000 1.356 232 I HN -0.006 nan 8.210 nan 0.000 0.463 233 E N 2.019 122.232 120.200 0.022 0.000 2.250 233 E HA 0.250 4.600 4.350 -0.000 0.000 0.269 233 E C -0.105 176.530 176.600 0.058 0.000 1.018 233 E CA -0.437 56.015 56.400 0.087 0.000 0.873 233 E CB 1.817 31.614 29.700 0.163 0.000 1.134 233 E HN 0.002 nan 8.360 nan 0.000 0.403 234 K N 3.329 123.770 120.400 0.070 0.000 2.575 234 K HA 0.289 4.609 4.320 -0.000 0.000 0.236 234 K C -2.679 173.917 176.600 -0.006 0.000 0.976 234 K CA -2.150 54.146 56.287 0.016 0.000 0.985 234 K CB 1.069 33.572 32.500 0.004 0.000 1.198 234 K HN 0.205 nan 8.250 nan 0.000 0.464 235 P HA 0.043 nan 4.420 nan 0.000 0.265 235 P C 0.287 177.514 177.300 -0.121 0.000 1.193 235 P CA 0.056 63.124 63.100 -0.053 0.000 0.765 235 P CB 0.812 32.485 31.700 -0.046 0.000 0.823 236 I N 0.819 121.296 120.570 -0.155 0.000 3.132 236 I HA 0.145 4.315 4.170 -0.000 0.000 0.255 236 I C 0.378 176.139 176.117 -0.593 0.000 1.118 236 I CA 0.793 61.880 61.300 -0.356 0.000 1.463 236 I CB 0.067 37.903 38.000 -0.273 0.000 1.356 236 I HN 0.144 nan 8.210 nan 0.000 0.463 237 F N 0.230 120.153 119.950 -0.045 0.000 2.599 237 F HA 0.461 4.988 4.527 -0.000 0.000 0.311 237 F C -0.410 175.381 175.800 -0.015 0.000 1.076 237 F CA -0.845 57.144 58.000 -0.019 0.000 0.937 237 F CB 1.557 40.573 39.000 0.027 0.000 1.282 237 F HN -0.205 nan 8.300 nan 0.000 0.460 238 E N 1.669 121.994 120.200 0.208 0.000 2.212 238 E HA 0.539 4.889 4.350 -0.000 0.000 0.268 238 E C -1.067 175.603 176.600 0.117 0.000 0.902 238 E CA -0.816 55.649 56.400 0.109 0.000 0.779 238 E CB 2.206 31.935 29.700 0.048 0.000 1.172 238 E HN 0.470 nan 8.360 nan 0.000 0.409 239 M N 2.445 122.087 119.600 0.071 0.000 2.264 239 M HA 0.221 4.701 4.480 -0.000 0.000 0.352 239 M C 0.110 176.456 176.300 0.077 0.000 1.173 239 M CA -0.209 55.122 55.300 0.052 0.000 1.075 239 M CB 1.460 34.058 32.600 -0.002 0.000 1.621 239 M HN 0.401 nan 8.290 nan 0.000 0.457 240 V N 1.839 121.826 119.914 0.121 0.000 3.350 240 V HA 0.235 4.355 4.120 -0.000 0.000 0.246 240 V C -0.712 175.504 176.094 0.203 0.000 1.363 240 V CA 0.071 62.477 62.300 0.176 0.000 1.162 240 V CB 0.692 32.699 31.823 0.305 0.000 0.947 240 V HN 0.899 nan 8.190 nan 0.000 0.454 241 W N 0.340 121.594 121.300 -0.077 0.000 3.479 241 W HA 0.557 5.217 4.660 -0.000 0.000 0.304 241 W C -0.809 175.617 176.519 -0.155 0.000 1.243 241 W CA 0.065 57.334 57.345 -0.127 0.000 1.202 241 W CB 1.535 30.883 29.460 -0.186 0.000 1.346 241 W HN 0.049 nan 8.180 nan 0.000 0.539 242 T N 1.476 115.561 114.554 -0.781 0.000 2.883 242 T HA 0.946 5.296 4.350 -0.000 0.000 0.296 242 T C -0.924 173.018 174.700 -1.263 0.000 1.117 242 T CA -0.384 61.270 62.100 -0.744 0.000 1.006 242 T CB 1.734 70.350 68.868 -0.420 0.000 1.191 242 T HN 1.420 nan 8.240 nan 0.000 0.508 243 A N 0.758 123.140 122.820 -0.730 0.000 2.605 243 A HA 0.770 5.090 4.320 -0.000 0.000 0.294 243 A C -1.541 175.906 177.584 -0.228 0.000 1.062 243 A CA -0.802 50.921 52.037 -0.523 0.000 0.682 243 A CB 1.878 20.614 19.000 -0.439 0.000 1.278 243 A HN 0.985 nan 8.150 nan 0.000 0.410 244 Q N 0.548 120.247 119.800 -0.169 0.000 2.289 244 Q HA 0.683 5.023 4.340 -0.000 0.000 0.270 244 Q C -1.471 174.474 176.000 -0.093 0.000 1.038 244 Q CA -0.273 55.455 55.803 -0.125 0.000 0.812 244 Q CB 2.374 31.020 28.738 -0.154 0.000 1.300 244 Q HN 0.910 nan 8.270 nan 0.000 0.427 245 T N 2.953 117.465 114.554 -0.070 0.000 2.868 245 T HA 0.603 4.952 4.350 -0.000 0.000 0.306 245 T C -1.351 173.315 174.700 -0.057 0.000 1.224 245 T CA -0.424 61.649 62.100 -0.045 0.000 1.012 245 T CB 1.100 69.971 68.868 0.005 0.000 1.221 245 T HN 0.533 nan 8.240 nan 0.000 0.499 246 I N 2.827 123.371 120.570 -0.043 0.000 2.339 246 I HA 0.570 4.740 4.170 -0.000 0.000 0.290 246 I C 0.650 176.762 176.117 -0.010 0.000 0.994 246 I CA -0.814 60.465 61.300 -0.036 0.000 1.191 246 I CB 1.503 39.481 38.000 -0.035 0.000 1.343 246 I HN 0.760 nan 8.210 nan 0.000 0.458 247 A N 8.913 131.732 122.820 -0.001 0.000 2.477 247 A HA 0.483 4.803 4.320 -0.000 0.000 0.246 247 A C -2.317 175.267 177.584 0.001 0.000 1.078 247 A CA -1.037 51.001 52.037 0.002 0.000 0.770 247 A CB -0.486 18.513 19.000 -0.001 0.000 1.011 247 A HN 0.389 nan 8.150 nan 0.000 0.494 248 P HA 0.139 nan 4.420 nan 0.000 0.272 248 P C -0.524 176.776 177.300 -0.001 0.000 1.230 248 P CA 0.053 63.153 63.100 0.001 0.000 0.788 248 P CB 0.265 31.966 31.700 0.002 0.000 0.949 249 D N -0.521 119.880 120.400 0.001 0.000 2.751 249 D HA -0.125 4.515 4.640 -0.000 0.000 0.233 249 D C -0.023 176.278 176.300 0.000 0.000 1.149 249 D CA 1.474 55.474 54.000 -0.000 0.000 0.682 249 D CB -1.736 39.063 40.800 -0.003 0.000 1.068 249 D HN 0.525 nan 8.370 nan 0.000 0.429 250 S N -1.566 114.137 115.700 0.004 0.000 2.855 250 S HA 0.176 4.646 4.470 -0.000 0.000 0.249 250 S C 0.224 174.833 174.600 0.014 0.000 1.033 250 S CA -0.656 57.548 58.200 0.007 0.000 1.038 250 S CB 0.928 64.133 63.200 0.009 0.000 0.960 250 S HN 0.256 nan 8.310 nan 0.000 0.548 251 E N 1.457 121.664 120.200 0.013 0.000 2.351 251 E HA 0.410 4.760 4.350 -0.000 0.000 0.266 251 E C 1.224 177.835 176.600 0.019 0.000 1.031 251 E CA 1.025 57.435 56.400 0.017 0.000 0.911 251 E CB -0.341 29.368 29.700 0.014 0.000 0.986 251 E HN 0.618 nan 8.360 nan 0.000 0.446 252 G N 3.070 111.886 108.800 0.028 0.000 2.159 252 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.256 252 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.256 252 G C 0.950 175.862 174.900 0.020 0.000 0.977 252 G CA 0.473 45.589 45.100 0.027 0.000 0.652 252 G HN 0.771 nan 8.290 nan 0.000 0.531 253 A N -0.628 122.205 122.820 0.021 0.000 1.940 253 A HA 0.397 4.717 4.320 -0.000 0.000 0.219 253 A C 1.170 178.757 177.584 0.005 0.000 1.176 253 A CA 1.699 53.745 52.037 0.014 0.000 0.631 253 A CB -0.063 18.950 19.000 0.021 0.000 0.814 253 A HN 1.095 nan 8.150 nan 0.000 0.446 254 I N 0.213 120.801 120.570 0.029 0.000 2.540 254 I HA 0.282 4.452 4.170 -0.000 0.000 0.280 254 I C -1.884 174.256 176.117 0.038 0.000 1.083 254 I CA -0.585 60.728 61.300 0.021 0.000 1.080 254 I CB 1.918 39.994 38.000 0.126 0.000 1.205 254 I HN -0.043 nan 8.210 nan 0.000 0.459 255 D N 4.027 124.422 120.400 -0.008 0.000 2.340 255 D HA 0.798 5.438 4.640 -0.000 0.000 0.240 255 D C -0.132 176.118 176.300 -0.082 0.000 1.001 255 D CA -0.283 53.693 54.000 -0.041 0.000 0.888 255 D CB 2.574 43.347 40.800 -0.045 0.000 1.310 255 D HN 0.621 nan 8.370 nan 0.000 0.474 256 G N 0.561 109.197 108.800 -0.274 0.000 2.739 256 G HA2 0.445 4.405 3.960 -0.000 0.000 0.292 256 G HA3 0.445 4.405 3.960 -0.000 0.000 0.292 256 G C -1.442 173.221 174.900 -0.395 0.000 1.444 256 G CA -0.607 44.355 45.100 -0.231 0.000 1.144 256 G HN 0.356 nan 8.290 nan 0.000 0.550 257 H N 2.067 121.235 119.070 0.164 0.000 2.489 257 H HA 0.403 4.959 4.556 -0.000 0.000 0.343 257 H C -0.798 174.558 175.328 0.047 0.000 1.086 257 H CA -0.845 55.255 56.048 0.087 0.000 1.198 257 H CB 2.589 32.397 29.762 0.077 0.000 1.490 257 H HN 0.392 nan 8.280 nan 0.000 0.504 258 L N 4.627 125.923 121.223 0.122 0.000 2.278 258 L HA 0.240 4.580 4.340 -0.000 0.000 0.287 258 L C -0.109 176.789 176.870 0.047 0.000 1.072 258 L CA 0.004 54.874 54.840 0.051 0.000 0.819 258 L CB -0.265 41.800 42.059 0.010 0.000 1.176 258 L HN 0.491 nan 8.230 nan 0.000 0.435 259 R N 3.046 123.564 120.500 0.030 0.000 2.922 259 R HA 0.318 4.658 4.340 -0.000 0.000 0.256 259 R C 0.588 176.883 176.300 -0.008 0.000 1.138 259 R CA -0.768 55.340 56.100 0.014 0.000 0.995 259 R CB 0.494 30.806 30.300 0.021 0.000 1.226 259 R HN 0.517 nan 8.270 nan 0.000 0.481 260 E N 0.731 120.922 120.200 -0.014 0.000 2.204 260 E HA -0.083 4.267 4.350 -0.000 0.000 0.195 260 E C 0.919 177.503 176.600 -0.026 0.000 0.990 260 E CA 1.476 57.864 56.400 -0.019 0.000 0.821 260 E CB 0.123 29.813 29.700 -0.017 0.000 0.750 260 E HN 0.571 nan 8.360 nan 0.000 0.477 261 A N 0.541 123.338 122.820 -0.038 0.000 2.337 261 A HA 0.429 4.749 4.320 -0.000 0.000 0.227 261 A C 0.843 178.391 177.584 -0.060 0.000 1.259 261 A CA 0.634 52.634 52.037 -0.061 0.000 0.870 261 A CB -0.200 18.737 19.000 -0.105 0.000 0.927 261 A HN 0.275 nan 8.150 nan 0.000 0.497 262 G N -1.032 107.747 108.800 -0.036 0.000 2.627 262 G HA2 0.054 4.014 3.960 -0.000 0.000 0.214 262 G HA3 0.054 4.014 3.960 -0.000 0.000 0.214 262 G C -0.546 174.335 174.900 -0.031 0.000 1.331 262 G CA -0.287 44.795 45.100 -0.030 0.000 0.891 262 G HN 1.119 nan 8.290 nan 0.000 0.539 263 L N 1.824 123.025 121.223 -0.037 0.000 2.315 263 L HA 0.630 4.970 4.340 -0.000 0.000 0.283 263 L C 1.389 178.221 176.870 -0.064 0.000 1.089 263 L CA 0.617 55.434 54.840 -0.038 0.000 0.833 263 L CB 0.326 42.350 42.059 -0.057 0.000 1.170 263 L HN 1.202 nan 8.230 nan 0.000 0.442 264 T N 1.961 116.490 114.554 -0.041 0.000 2.918 264 T HA 0.526 4.876 4.350 -0.000 0.000 0.283 264 T C -0.453 174.139 174.700 -0.181 0.000 1.001 264 T CA -0.564 61.460 62.100 -0.126 0.000 1.041 264 T CB 1.182 70.007 68.868 -0.072 0.000 1.028 264 T HN 0.397 nan 8.240 nan 0.000 0.511 265 F N 2.206 121.848 119.950 -0.513 0.000 2.493 265 F HA 0.501 5.028 4.527 -0.000 0.000 0.329 265 F C -0.685 174.787 175.800 -0.547 0.000 1.126 265 F CA -0.875 56.874 58.000 -0.418 0.000 0.937 265 F CB 1.325 40.157 39.000 -0.279 0.000 1.146 265 F HN 0.706 nan 8.300 nan 0.000 0.442 266 H N 6.907 125.741 119.070 -0.392 0.000 2.637 266 H HA 0.534 5.090 4.556 -0.000 0.000 0.363 266 H C -1.255 173.805 175.328 -0.447 0.000 1.131 266 H CA -0.953 54.909 56.048 -0.310 0.000 1.183 266 H CB 2.632 32.335 29.762 -0.098 0.000 1.637 266 H HN 0.621 nan 8.280 nan 0.000 0.531 267 L N 3.656 124.747 121.223 -0.220 0.000 2.454 267 L HA 0.215 4.555 4.340 -0.000 0.000 0.258 267 L C 0.621 177.460 176.870 -0.050 0.000 1.025 267 L CA -0.051 54.677 54.840 -0.187 0.000 0.901 267 L CB 1.145 43.074 42.059 -0.217 0.000 1.210 267 L HN 0.493 nan 8.230 nan 0.000 0.457 268 L N 1.639 122.850 121.223 -0.021 0.000 2.640 268 L HA 0.287 4.627 4.340 -0.000 0.000 0.230 268 L C 0.753 177.624 176.870 0.002 0.000 1.123 268 L CA 0.395 55.237 54.840 0.004 0.000 0.900 268 L CB 0.138 42.205 42.059 0.014 0.000 1.146 268 L HN 0.593 nan 8.230 nan 0.000 0.484 269 K N -0.414 119.984 120.400 -0.004 0.000 1.757 269 K HA 0.248 4.568 4.320 -0.000 0.000 0.294 269 K C -1.013 175.584 176.600 -0.005 0.000 0.907 269 K CA -0.692 55.593 56.287 -0.003 0.000 0.665 269 K CB 0.862 33.361 32.500 -0.002 0.000 3.156 269 K HN -0.233 nan 8.250 nan 0.000 1.117 270 D N 1.152 121.546 120.400 -0.010 0.000 2.408 270 D HA 0.195 4.835 4.640 -0.000 0.000 0.261 270 D C 0.369 176.654 176.300 -0.025 0.000 1.190 270 D CA -0.330 53.661 54.000 -0.014 0.000 0.910 270 D CB 1.281 42.070 40.800 -0.017 0.000 1.097 270 D HN 0.203 nan 8.370 nan 0.000 0.522 271 V N 4.743 124.646 119.914 -0.020 0.000 2.295 271 V HA -0.074 4.046 4.120 -0.000 0.000 0.246 271 V C -0.758 175.284 176.094 -0.087 0.000 1.049 271 V CA 1.489 63.767 62.300 -0.036 0.000 1.024 271 V CB -1.205 30.620 31.823 0.004 0.000 0.648 271 V HN 0.530 nan 8.190 nan 0.000 0.447 272 P HA -0.133 nan 4.420 nan 0.000 0.216 272 P C 1.745 178.977 177.300 -0.113 0.000 1.150 272 P CA 2.052 65.087 63.100 -0.108 0.000 0.837 272 P CB -0.337 31.323 31.700 -0.067 0.000 0.786 273 G N -0.067 108.686 108.800 -0.077 0.000 2.404 273 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.215 273 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.215 273 G C 1.626 176.479 174.900 -0.078 0.000 1.174 273 G CA 0.487 45.547 45.100 -0.066 0.000 0.780 273 G HN 0.233 nan 8.290 nan 0.000 0.537 274 I N 0.283 120.806 120.570 -0.079 0.000 2.202 274 I HA -0.147 4.023 4.170 -0.000 0.000 0.242 274 I C 2.791 178.836 176.117 -0.121 0.000 1.091 274 I CA 0.457 61.711 61.300 -0.077 0.000 1.368 274 I CB -0.292 37.673 38.000 -0.058 0.000 1.058 274 I HN 0.022 nan 8.210 nan 0.000 0.410 275 V N 1.035 120.830 119.914 -0.198 0.000 2.261 275 V HA -0.296 3.824 4.120 -0.000 0.000 0.246 275 V C 2.665 178.606 176.094 -0.256 0.000 1.047 275 V CA 2.427 64.528 62.300 -0.332 0.000 1.015 275 V CB -0.815 30.621 31.823 -0.646 0.000 0.642 275 V HN 0.607 nan 8.190 nan 0.000 0.446 276 S N -0.242 115.334 115.700 -0.207 0.000 2.423 276 S HA -0.252 4.218 4.470 -0.000 0.000 0.231 276 S C 1.967 176.512 174.600 -0.091 0.000 1.014 276 S CA 1.679 59.794 58.200 -0.141 0.000 0.965 276 S CB -0.427 62.705 63.200 -0.112 0.000 0.785 276 S HN 0.612 nan 8.310 nan 0.000 0.495 277 K N 1.247 121.599 120.400 -0.081 0.000 2.288 277 K HA 0.106 4.426 4.320 -0.000 0.000 0.201 277 K C 1.200 177.776 176.600 -0.040 0.000 1.048 277 K CA 0.938 57.196 56.287 -0.048 0.000 0.956 277 K CB -0.039 32.437 32.500 -0.040 0.000 0.746 277 K HN 0.378 nan 8.250 nan 0.000 0.461 278 N N 0.220 118.885 118.700 -0.058 0.000 2.184 278 N HA -0.014 4.726 4.740 -0.000 0.000 0.206 278 N C 1.249 176.733 175.510 -0.043 0.000 1.151 278 N CA 0.115 53.143 53.050 -0.037 0.000 0.878 278 N CB 0.480 38.947 38.487 -0.032 0.000 1.014 278 N HN 0.101 nan 8.380 nan 0.000 0.512 279 I N 1.577 122.096 120.570 -0.085 0.000 2.394 279 I HA -0.171 3.999 4.170 -0.000 0.000 0.251 279 I C 1.843 177.931 176.117 -0.048 0.000 1.136 279 I CA 1.477 62.701 61.300 -0.127 0.000 1.425 279 I CB -0.210 37.692 38.000 -0.164 0.000 1.079 279 I HN -0.032 nan 8.210 nan 0.000 0.425 280 T N 0.359 114.904 114.554 -0.014 0.000 2.746 280 T HA -0.220 4.130 4.350 -0.000 0.000 0.267 280 T C 1.967 176.695 174.700 0.046 0.000 1.039 280 T CA 1.564 63.674 62.100 0.018 0.000 1.142 280 T CB -0.258 68.647 68.868 0.063 0.000 0.866 280 T HN 0.342 nan 8.240 nan 0.000 0.444 281 K N 1.120 121.547 120.400 0.046 0.000 2.057 281 K HA -0.046 4.274 4.320 -0.000 0.000 0.207 281 K C 2.553 179.204 176.600 0.085 0.000 1.049 281 K CA 1.225 57.548 56.287 0.061 0.000 0.931 281 K CB -0.333 32.196 32.500 0.048 0.000 0.714 281 K HN 0.289 nan 8.250 nan 0.000 0.440 282 A N 1.322 124.203 122.820 0.102 0.000 1.908 282 A HA -0.144 4.176 4.320 -0.000 0.000 0.218 282 A C 2.127 179.835 177.584 0.207 0.000 1.181 282 A CA 1.305 53.456 52.037 0.190 0.000 0.627 282 A CB -0.553 18.601 19.000 0.256 0.000 0.818 282 A HN 0.315 nan 8.150 nan 0.000 0.445 283 L N -0.244 121.075 121.223 0.161 0.000 2.027 283 L HA -0.142 4.198 4.340 -0.000 0.000 0.206 283 L C 2.727 179.699 176.870 0.170 0.000 1.074 283 L CA 1.492 56.412 54.840 0.132 0.000 0.745 283 L CB -0.511 41.372 42.059 -0.294 0.000 0.898 283 L HN 0.455 nan 8.230 nan 0.000 0.433 284 V N -2.110 117.890 119.914 0.142 0.000 2.515 284 V HA -0.227 3.893 4.120 -0.000 0.000 0.250 284 V C 2.193 178.286 176.094 -0.003 0.000 1.058 284 V CA 1.891 64.274 62.300 0.138 0.000 1.064 284 V CB -0.514 31.384 31.823 0.124 0.000 0.675 284 V HN 0.541 nan 8.190 nan 0.000 0.461 285 E N 1.247 121.436 120.200 -0.018 0.000 2.085 285 E HA -0.154 4.196 4.350 -0.000 0.000 0.194 285 E C 2.075 178.384 176.600 -0.485 0.000 0.994 285 E CA 1.945 58.286 56.400 -0.099 0.000 0.801 285 E CB -0.486 29.261 29.700 0.077 0.000 0.743 285 E HN 0.738 nan 8.360 nan 0.000 0.453 286 A N -0.822 121.652 122.820 -0.578 0.000 1.935 286 A HA 0.052 4.372 4.320 -0.000 0.000 0.214 286 A C 1.581 178.468 177.584 -1.162 0.000 1.178 286 A CA 0.741 52.014 52.037 -1.274 0.000 0.640 286 A CB -0.247 18.208 19.000 -0.908 0.000 0.825 286 A HN 0.354 nan 8.150 nan 0.000 0.447 287 F N -1.192 118.528 119.950 -0.383 0.000 2.717 287 F HA 0.222 4.749 4.527 -0.000 0.000 0.297 287 F C 2.005 177.654 175.800 -0.251 0.000 1.113 287 F CA 0.501 58.318 58.000 -0.305 0.000 1.319 287 F CB 0.150 39.081 39.000 -0.115 0.000 1.097 287 F HN 0.139 nan 8.300 nan 0.000 0.595 288 E N 1.612 121.781 120.200 -0.051 0.000 2.038 288 E HA -0.155 4.195 4.350 -0.000 0.000 0.195 288 E C -0.662 175.852 176.600 -0.143 0.000 1.000 288 E CA 1.664 58.025 56.400 -0.066 0.000 0.803 288 E CB -1.373 28.296 29.700 -0.052 0.000 0.750 288 E HN 0.108 nan 8.360 nan 0.000 0.448 289 P HA -0.134 nan 4.420 nan 0.000 0.223 289 P C 0.721 177.867 177.300 -0.256 0.000 1.144 289 P CA 1.161 64.116 63.100 -0.241 0.000 0.783 289 P CB -0.023 31.487 31.700 -0.317 0.000 0.771 290 L N -2.795 118.243 121.223 -0.309 0.000 2.585 290 L HA 0.324 4.664 4.340 -0.000 0.000 0.226 290 L C 1.396 178.131 176.870 -0.226 0.000 1.113 290 L CA 0.558 55.187 54.840 -0.352 0.000 0.876 290 L CB -0.813 40.889 42.059 -0.596 0.000 1.072 290 L HN 0.069 nan 8.230 nan 0.000 0.468 291 G N 2.223 110.935 108.800 -0.147 0.000 2.160 291 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.244 291 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.244 291 G C -0.137 174.711 174.900 -0.086 0.000 1.022 291 G CA 0.425 45.467 45.100 -0.096 0.000 0.741 291 G HN 0.367 nan 8.290 nan 0.000 0.508 292 I N -0.778 119.750 120.570 -0.069 0.000 2.406 292 I HA 0.809 4.979 4.170 -0.000 0.000 0.290 292 I C 0.628 176.685 176.117 -0.101 0.000 0.999 292 I CA 0.052 61.298 61.300 -0.089 0.000 1.124 292 I CB 2.103 40.033 38.000 -0.118 0.000 1.289 292 I HN 0.402 nan 8.210 nan 0.000 0.441 293 S N 2.475 118.034 115.700 -0.235 0.000 2.649 293 S HA 0.242 4.712 4.470 -0.000 0.000 0.246 293 S C 0.237 174.348 174.600 -0.814 0.000 1.057 293 S CA -0.117 57.808 58.200 -0.458 0.000 1.051 293 S CB -0.304 62.742 63.200 -0.257 0.000 1.018 293 S HN 0.720 nan 8.310 nan 0.000 0.569 294 D N 1.401 121.510 120.400 -0.486 0.000 2.393 294 D HA 0.220 4.860 4.640 -0.000 0.000 0.232 294 D C -0.106 176.030 176.300 -0.274 0.000 1.192 294 D CA -0.597 53.187 54.000 -0.361 0.000 0.882 294 D CB 0.170 40.877 40.800 -0.156 0.000 1.038 294 D HN 0.200 nan 8.370 nan 0.000 0.499 295 Y N 2.096 122.408 120.300 0.020 0.000 2.616 295 Y HA 0.050 4.600 4.550 -0.000 0.000 0.296 295 Y C 1.789 177.817 175.900 0.214 0.000 1.154 295 Y CA 0.096 58.263 58.100 0.112 0.000 1.325 295 Y CB -0.301 38.304 38.460 0.242 0.000 1.007 295 Y HN 0.445 nan 8.280 nan 0.000 0.542 296 N N -0.765 118.053 118.700 0.198 0.000 2.412 296 N HA -0.058 4.682 4.740 -0.000 0.000 0.184 296 N C 1.572 177.175 175.510 0.154 0.000 1.101 296 N CA 0.888 54.034 53.050 0.161 0.000 0.881 296 N CB 0.089 38.621 38.487 0.077 0.000 0.969 296 N HN 0.335 nan 8.380 nan 0.000 0.459 297 S N 0.123 115.894 115.700 0.117 0.000 2.575 297 S HA 0.144 4.614 4.470 -0.000 0.000 0.215 297 S C 0.799 175.477 174.600 0.130 0.000 0.966 297 S CA -0.555 57.705 58.200 0.100 0.000 0.911 297 S CB -0.394 62.833 63.200 0.045 0.000 0.780 297 S HN 0.269 nan 8.310 nan 0.000 0.514 298 I N -1.332 119.316 120.570 0.130 0.000 2.797 298 I HA 0.781 4.951 4.170 -0.000 0.000 0.307 298 I C -0.308 175.933 176.117 0.206 0.000 1.033 298 I CA -1.832 59.500 61.300 0.054 0.000 1.071 298 I CB 1.337 39.164 38.000 -0.287 0.000 1.255 298 I HN 0.070 nan 8.210 nan 0.000 0.445 299 F N 0.809 120.854 119.950 0.157 0.000 2.371 299 F HA 0.696 5.223 4.527 0.000 0.000 0.329 299 F C -1.177 174.715 175.800 0.153 0.000 1.107 299 F CA -0.820 57.307 58.000 0.210 0.000 1.137 299 F CB 0.358 39.461 39.000 0.171 0.000 1.214 299 F HN 0.436 nan 8.300 nan 0.000 0.536 300 W N 2.989 124.414 121.300 0.209 0.000 2.785 300 W HA 0.689 5.349 4.660 -0.000 0.000 0.333 300 W C -1.612 174.993 176.519 0.143 0.000 1.062 300 W CA -0.643 56.771 57.345 0.115 0.000 1.233 300 W CB 2.066 31.607 29.460 0.136 0.000 1.413 300 W HN 0.290 nan 8.180 nan 0.000 0.489 301 I N 3.452 124.181 120.570 0.265 0.000 2.468 301 I HA 0.600 4.770 4.170 -0.000 0.000 0.285 301 I C -0.267 175.997 176.117 0.245 0.000 1.039 301 I CA -0.656 60.765 61.300 0.202 0.000 1.074 301 I CB 1.605 39.635 38.000 0.049 0.000 1.228 301 I HN 0.419 nan 8.210 nan 0.000 0.436 302 A N 4.693 127.693 122.820 0.301 0.000 2.330 302 A HA 0.726 5.046 4.320 -0.000 0.000 0.313 302 A C -0.548 177.146 177.584 0.182 0.000 1.124 302 A CA -0.714 51.524 52.037 0.335 0.000 0.774 302 A CB 1.218 20.530 19.000 0.520 0.000 1.198 302 A HN 0.612 nan 8.150 nan 0.000 0.465 303 Q N 3.573 123.367 119.800 -0.011 0.000 2.255 303 Q HA 0.220 4.560 4.340 -0.000 0.000 0.280 303 Q C -2.198 173.945 176.000 0.239 0.000 1.068 303 Q CA -0.938 54.896 55.803 0.051 0.000 0.911 303 Q CB 0.477 29.189 28.738 -0.042 0.000 1.157 303 Q HN 0.403 nan 8.270 nan 0.000 0.380 304 P HA 0.152 nan 4.420 nan 0.000 0.225 304 P C 0.515 177.842 177.300 0.046 0.000 1.830 304 P CA -0.081 63.091 63.100 0.121 0.000 1.051 304 P CB 0.512 32.251 31.700 0.066 0.000 1.929 305 G N 1.835 110.707 108.800 0.120 0.000 2.505 305 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.220 305 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.220 305 G C 0.704 175.574 174.900 -0.049 0.000 1.145 305 G CA 0.806 45.931 45.100 0.042 0.000 0.761 305 G HN 0.645 nan 8.290 nan 0.000 0.571 306 G N -2.035 106.762 108.800 -0.004 0.000 2.608 306 G HA2 0.525 4.485 3.960 -0.000 0.000 0.291 306 G HA3 0.525 4.485 3.960 -0.000 0.000 0.291 306 G C -2.229 172.667 174.900 -0.006 0.000 1.425 306 G CA 0.028 45.114 45.100 -0.024 0.000 0.787 306 G HN -0.122 nan 8.290 nan 0.000 0.484 307 P HA -0.014 nan 4.420 nan 0.000 0.219 307 P C 1.824 179.117 177.300 -0.011 0.000 1.150 307 P CA 1.583 64.677 63.100 -0.010 0.000 0.814 307 P CB 0.201 31.889 31.700 -0.019 0.000 0.787 308 A N -0.259 122.552 122.820 -0.015 0.000 2.015 308 A HA -0.104 4.216 4.320 -0.000 0.000 0.219 308 A C 2.281 179.840 177.584 -0.041 0.000 1.163 308 A CA 0.927 52.949 52.037 -0.025 0.000 0.646 308 A CB -1.475 17.514 19.000 -0.020 0.000 0.806 308 A HN 0.130 nan 8.150 nan 0.000 0.448 309 I N -0.286 120.260 120.570 -0.041 0.000 2.179 309 I HA -0.264 3.906 4.170 -0.000 0.000 0.242 309 I C 2.283 178.362 176.117 -0.063 0.000 1.088 309 I CA 1.179 62.425 61.300 -0.090 0.000 1.357 309 I CB -0.301 37.643 38.000 -0.093 0.000 1.051 309 I HN 0.305 nan 8.210 nan 0.000 0.409 310 L N -0.033 121.187 121.223 -0.005 0.000 2.056 310 L HA -0.202 4.138 4.340 -0.000 0.000 0.207 310 L C 2.113 178.957 176.870 -0.043 0.000 1.078 310 L CA 1.121 55.964 54.840 0.006 0.000 0.749 310 L CB -0.795 41.283 42.059 0.032 0.000 0.901 310 L HN 0.243 nan 8.230 nan 0.000 0.433 311 D N -0.006 120.369 120.400 -0.041 0.000 2.117 311 D HA -0.173 4.467 4.640 -0.000 0.000 0.198 311 D C 2.334 178.598 176.300 -0.060 0.000 0.982 311 D CA 1.186 55.157 54.000 -0.048 0.000 0.828 311 D CB -0.094 40.684 40.800 -0.037 0.000 0.967 311 D HN 0.404 nan 8.370 nan 0.000 0.464 312 Q N 0.006 119.767 119.800 -0.064 0.000 2.245 312 Q HA -0.017 4.323 4.340 -0.000 0.000 0.201 312 Q C 2.286 178.236 176.000 -0.083 0.000 0.955 312 Q CA 0.361 56.123 55.803 -0.069 0.000 0.870 312 Q CB 0.350 29.045 28.738 -0.071 0.000 0.945 312 Q HN 0.111 nan 8.270 nan 0.000 0.461 313 V N 1.240 121.093 119.914 -0.100 0.000 2.379 313 V HA -0.252 3.868 4.120 -0.000 0.000 0.245 313 V C 2.229 178.241 176.094 -0.137 0.000 1.044 313 V CA 2.034 64.267 62.300 -0.111 0.000 1.036 313 V CB -0.372 31.391 31.823 -0.099 0.000 0.664 313 V HN 0.424 nan 8.190 nan 0.000 0.453 314 E N -0.203 119.905 120.200 -0.153 0.000 2.058 314 E HA -0.320 4.030 4.350 -0.000 0.000 0.194 314 E C 2.206 178.741 176.600 -0.108 0.000 0.997 314 E CA 1.890 58.187 56.400 -0.172 0.000 0.801 314 E CB -0.130 29.486 29.700 -0.141 0.000 0.746 314 E HN 0.646 nan 8.360 nan 0.000 0.450 315 Q N 0.318 120.072 119.800 -0.078 0.000 2.050 315 Q HA -0.207 4.133 4.340 -0.000 0.000 0.202 315 Q C 2.100 178.076 176.000 -0.039 0.000 0.980 315 Q CA 1.995 57.767 55.803 -0.051 0.000 0.840 315 Q CB -0.104 28.608 28.738 -0.043 0.000 0.898 315 Q HN 0.032 nan 8.270 nan 0.000 0.424 316 K N 0.752 121.126 120.400 -0.043 0.000 2.009 316 K HA -0.148 4.172 4.320 -0.000 0.000 0.210 316 K C 1.410 178.012 176.600 0.003 0.000 1.049 316 K CA 1.600 57.874 56.287 -0.022 0.000 0.929 316 K CB -0.265 32.217 32.500 -0.030 0.000 0.714 316 K HN 0.220 nan 8.250 nan 0.000 0.440 317 L N -0.434 120.790 121.223 0.002 0.000 2.567 317 L HA 0.320 4.660 4.340 -0.000 0.000 0.225 317 L C 0.585 177.481 176.870 0.043 0.000 1.119 317 L CA 0.208 55.086 54.840 0.063 0.000 0.871 317 L CB -0.217 41.900 42.059 0.097 0.000 1.036 317 L HN 0.345 nan 8.230 nan 0.000 0.459 318 A N 0.713 123.529 122.820 -0.007 0.000 2.846 318 A HA -0.194 4.126 4.320 -0.000 0.000 0.287 318 A C 0.313 177.879 177.584 -0.029 0.000 1.469 318 A CA 0.284 52.311 52.037 -0.015 0.000 0.757 318 A CB -2.385 16.617 19.000 0.004 0.000 1.033 318 A HN 0.310 nan 8.150 nan 0.000 0.516 319 L N -0.233 120.940 121.223 -0.083 0.000 2.453 319 L HA 0.141 4.481 4.340 -0.000 0.000 0.272 319 L C 1.160 177.969 176.870 -0.101 0.000 1.182 319 L CA 0.116 54.873 54.840 -0.139 0.000 0.858 319 L CB 0.479 42.329 42.059 -0.348 0.000 1.120 319 L HN 0.426 nan 8.230 nan 0.000 0.474 320 K N 4.210 124.571 120.400 -0.065 0.000 2.380 320 K HA 0.028 4.348 4.320 -0.000 0.000 0.267 320 K C -1.390 175.175 176.600 -0.058 0.000 0.990 320 K CA -1.041 55.221 56.287 -0.040 0.000 0.946 320 K CB 0.395 32.889 32.500 -0.009 0.000 0.937 320 K HN 0.343 nan 8.250 nan 0.000 0.491 321 P HA -0.156 nan 4.420 nan 0.000 0.221 321 P C -0.013 177.274 177.300 -0.022 0.000 1.145 321 P CA 1.336 64.414 63.100 -0.036 0.000 0.795 321 P CB 0.267 31.955 31.700 -0.020 0.000 0.775 322 E N -0.655 119.542 120.200 -0.004 0.000 2.371 322 E HA -0.064 4.286 4.350 -0.000 0.000 0.194 322 E C 1.839 178.462 176.600 0.039 0.000 1.012 322 E CA 0.498 56.911 56.400 0.023 0.000 0.860 322 E CB -0.421 29.299 29.700 0.035 0.000 0.811 322 E HN 0.092 nan 8.360 nan 0.000 0.502 323 K N 0.258 120.661 120.400 0.006 0.000 2.032 323 K HA -0.047 4.273 4.320 -0.000 0.000 0.209 323 K C 1.399 178.036 176.600 0.061 0.000 1.048 323 K CA 1.081 57.379 56.287 0.018 0.000 0.927 323 K CB -0.142 32.243 32.500 -0.192 0.000 0.712 323 K HN 0.233 nan 8.250 nan 0.000 0.441 324 M N 1.240 120.838 119.600 -0.003 0.000 2.568 324 M HA 0.027 4.507 4.480 -0.000 0.000 0.226 324 M C 0.795 177.139 176.300 0.074 0.000 1.148 324 M CA 0.224 55.553 55.300 0.048 0.000 1.007 324 M CB -0.779 31.819 32.600 -0.003 0.000 1.651 324 M HN 0.014 nan 8.290 nan 0.000 0.488 325 N N 2.032 120.777 118.700 0.075 0.000 2.018 325 N HA -0.123 4.617 4.740 -0.000 0.000 0.196 325 N C 1.790 177.357 175.510 0.096 0.000 1.043 325 N CA 2.092 55.187 53.050 0.073 0.000 0.856 325 N CB -0.253 38.277 38.487 0.071 0.000 1.042 325 N HN 0.398 nan 8.380 nan 0.000 0.423 326 A N -0.154 122.739 122.820 0.123 0.000 1.940 326 A HA -0.149 4.171 4.320 -0.000 0.000 0.219 326 A C 2.379 180.048 177.584 0.142 0.000 1.176 326 A CA 2.178 54.297 52.037 0.137 0.000 0.631 326 A CB -1.129 17.965 19.000 0.157 0.000 0.814 326 A HN 0.369 nan 8.150 nan 0.000 0.446 327 T N -0.619 114.023 114.554 0.147 0.000 2.737 327 T HA -0.114 4.236 4.350 -0.000 0.000 0.265 327 T C 2.071 176.838 174.700 0.111 0.000 1.038 327 T CA 1.571 63.756 62.100 0.142 0.000 1.144 327 T CB -0.201 68.766 68.868 0.166 0.000 0.866 327 T HN 0.516 nan 8.240 nan 0.000 0.434 328 R N 0.517 121.071 120.500 0.090 0.000 2.148 328 R HA -0.032 4.308 4.340 -0.000 0.000 0.223 328 R C 2.500 178.839 176.300 0.064 0.000 1.088 328 R CA 1.041 57.179 56.100 0.063 0.000 0.985 328 R CB -0.100 30.225 30.300 0.042 0.000 0.880 328 R HN 0.332 nan 8.270 nan 0.000 0.451 329 E N 0.681 120.932 120.200 0.085 0.000 2.047 329 E HA -0.125 4.225 4.350 -0.000 0.000 0.191 329 E C 1.751 178.431 176.600 0.134 0.000 0.987 329 E CA 1.264 57.718 56.400 0.091 0.000 0.799 329 E CB -0.126 29.637 29.700 0.105 0.000 0.752 329 E HN 0.005 nan 8.360 nan 0.000 0.449 330 V N 0.744 120.768 119.914 0.183 0.000 2.295 330 V HA -0.220 3.900 4.120 -0.000 0.000 0.246 330 V C 2.463 178.678 176.094 0.202 0.000 1.049 330 V CA 1.692 64.160 62.300 0.280 0.000 1.024 330 V CB -0.663 31.286 31.823 0.210 0.000 0.648 330 V HN 0.349 nan 8.190 nan 0.000 0.447 331 L N 0.158 121.439 121.223 0.096 0.000 2.013 331 L HA -0.184 4.156 4.340 -0.000 0.000 0.212 331 L C 2.646 179.516 176.870 0.000 0.000 1.073 331 L CA 2.536 57.394 54.840 0.030 0.000 0.753 331 L CB -0.944 41.120 42.059 0.010 0.000 0.890 331 L HN 0.342 nan 8.230 nan 0.000 0.432 332 S N -1.056 114.645 115.700 0.001 0.000 2.359 332 S HA -0.182 4.288 4.470 -0.000 0.000 0.224 332 S C 1.833 176.374 174.600 -0.099 0.000 1.035 332 S CA 1.587 59.762 58.200 -0.042 0.000 1.018 332 S CB -0.288 62.897 63.200 -0.025 0.000 0.876 332 S HN 0.592 nan 8.310 nan 0.000 0.448 333 E N -0.963 119.159 120.200 -0.130 0.000 2.385 333 E HA 0.097 4.447 4.350 -0.000 0.000 0.194 333 E C 0.495 176.762 176.600 -0.554 0.000 1.013 333 E CA 0.593 56.772 56.400 -0.368 0.000 0.866 333 E CB 0.124 29.508 29.700 -0.527 0.000 0.832 333 E HN 0.761 nan 8.360 nan 0.000 0.500 334 Y N -1.208 119.081 120.300 -0.017 0.000 2.515 334 Y HA 0.330 4.880 4.550 -0.000 0.000 0.267 334 Y C 1.187 177.012 175.900 -0.124 0.000 1.058 334 Y CA 0.125 58.200 58.100 -0.041 0.000 1.231 334 Y CB 0.813 39.161 38.460 -0.186 0.000 1.350 334 Y HN 0.032 nan 8.280 nan 0.000 0.554 335 G N 1.764 110.564 108.800 0.000 0.000 2.698 335 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.233 335 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.233 335 G C -0.555 174.275 174.900 -0.116 0.000 1.352 335 G CA -0.308 44.740 45.100 -0.086 0.000 0.879 335 G HN 0.300 nan 8.290 nan 0.000 0.567 336 N N 0.439 119.003 118.700 -0.225 0.000 2.402 336 N HA 0.363 5.103 4.740 -0.000 0.000 0.259 336 N C 1.050 176.433 175.510 -0.211 0.000 1.167 336 N CA -0.012 52.854 53.050 -0.306 0.000 0.949 336 N CB 0.003 38.080 38.487 -0.683 0.000 1.212 336 N HN 0.470 nan 8.380 nan 0.000 0.493 337 M N 2.402 121.920 119.600 -0.137 0.000 2.719 337 M HA 0.038 4.518 4.480 -0.000 0.000 0.247 337 M C 1.030 177.334 176.300 0.006 0.000 1.287 337 M CA -0.167 55.085 55.300 -0.080 0.000 1.004 337 M CB -0.482 31.974 32.600 -0.240 0.000 1.514 337 M HN 0.714 nan 8.290 nan 0.000 0.462 338 S N 0.702 116.434 115.700 0.052 0.000 4.050 338 S HA -0.335 4.135 4.470 -0.000 0.000 0.602 338 S C 1.503 176.128 174.600 0.040 0.000 2.030 338 S CA 2.226 60.492 58.200 0.109 0.000 4.208 338 S CB -1.295 61.998 63.200 0.155 0.000 0.290 338 S HN 0.740 nan 8.310 nan 0.000 0.615 339 S N 1.530 117.242 115.700 0.020 0.000 2.440 339 S HA 0.048 4.518 4.470 -0.000 0.000 0.238 339 S C 1.888 176.501 174.600 0.022 0.000 1.010 339 S CA 1.933 60.128 58.200 -0.008 0.000 0.972 339 S CB -0.925 62.253 63.200 -0.037 0.000 0.774 339 S HN 1.586 nan 8.310 nan 0.000 0.501 340 A N 0.132 122.982 122.820 0.051 0.000 2.030 340 A HA 0.145 4.465 4.320 -0.000 0.000 0.215 340 A C 2.397 180.092 177.584 0.185 0.000 1.164 340 A CA 0.651 52.765 52.037 0.127 0.000 0.697 340 A CB -1.419 17.701 19.000 0.199 0.000 0.827 340 A HN 0.644 nan 8.150 nan 0.000 0.457 341 C N -1.165 118.172 119.300 0.061 0.000 2.349 341 C HA -0.186 4.274 4.460 -0.000 0.000 0.274 341 C C 2.631 177.680 174.990 0.099 0.000 1.178 341 C CA 1.776 60.804 59.018 0.017 0.000 1.769 341 C CB -1.185 26.544 27.740 -0.018 0.000 2.047 341 C HN 0.445 nan 8.230 nan 0.000 0.448 342 V N 0.533 120.487 119.914 0.066 0.000 2.594 342 V HA -0.174 3.946 4.120 -0.000 0.000 0.253 342 V C 2.148 178.271 176.094 0.049 0.000 1.069 342 V CA 1.993 64.321 62.300 0.046 0.000 1.082 342 V CB -0.369 31.456 31.823 0.003 0.000 0.680 342 V HN 0.580 nan 8.190 nan 0.000 0.469 343 L N -2.220 119.044 121.223 0.069 0.000 2.131 343 L HA -0.067 4.273 4.340 -0.000 0.000 0.206 343 L C 2.314 179.198 176.870 0.023 0.000 1.087 343 L CA 1.285 56.138 54.840 0.022 0.000 0.767 343 L CB -0.590 41.465 42.059 -0.007 0.000 0.917 343 L HN 0.267 nan 8.230 nan 0.000 0.441 344 F N 0.466 120.367 119.950 -0.082 0.000 2.216 344 F HA -0.186 4.341 4.527 -0.000 0.000 0.300 344 F C 2.356 178.132 175.800 -0.039 0.000 1.085 344 F CA 1.358 59.288 58.000 -0.115 0.000 1.326 344 F CB -0.277 38.584 39.000 -0.232 0.000 1.027 344 F HN -0.052 nan 8.300 nan 0.000 0.497 345 I N -0.786 119.891 120.570 0.178 0.000 2.286 345 I HA -0.288 3.882 4.170 -0.000 0.000 0.245 345 I C 2.264 178.448 176.117 0.111 0.000 1.104 345 I CA 1.026 62.412 61.300 0.142 0.000 1.397 345 I CB -0.464 37.610 38.000 0.124 0.000 1.072 345 I HN 0.093 nan 8.210 nan 0.000 0.417 346 L N 0.338 121.600 121.223 0.065 0.000 2.042 346 L HA -0.270 4.070 4.340 -0.000 0.000 0.210 346 L C 2.263 179.241 176.870 0.179 0.000 1.076 346 L CA 1.415 56.294 54.840 0.066 0.000 0.749 346 L CB -0.579 41.474 42.059 -0.011 0.000 0.893 346 L HN 0.277 nan 8.230 nan 0.000 0.432 347 D N -0.089 120.365 120.400 0.090 0.000 2.084 347 D HA -0.249 4.391 4.640 -0.000 0.000 0.194 347 D C 2.016 178.361 176.300 0.075 0.000 0.990 347 D CA 1.393 55.422 54.000 0.049 0.000 0.826 347 D CB 0.123 40.885 40.800 -0.064 0.000 0.971 347 D HN 0.234 nan 8.370 nan 0.000 0.453 348 E N 0.086 120.346 120.200 0.100 0.000 2.058 348 E HA -0.210 4.140 4.350 -0.000 0.000 0.194 348 E C 2.232 178.896 176.600 0.107 0.000 0.997 348 E CA 1.363 57.834 56.400 0.118 0.000 0.801 348 E CB -0.535 29.259 29.700 0.157 0.000 0.746 348 E HN 0.410 nan 8.360 nan 0.000 0.450 349 M N 0.200 119.878 119.600 0.131 0.000 2.099 349 M HA -0.182 4.298 4.480 -0.000 0.000 0.262 349 M C 2.200 178.559 176.300 0.098 0.000 1.067 349 M CA 2.288 57.666 55.300 0.130 0.000 1.124 349 M CB -0.172 32.533 32.600 0.175 0.000 1.353 349 M HN 0.143 nan 8.290 nan 0.000 0.410 350 R N 0.223 120.796 120.500 0.122 0.000 2.115 350 R HA -0.043 4.297 4.340 -0.000 0.000 0.230 350 R C 1.759 178.038 176.300 -0.035 0.000 1.111 350 R CA 1.598 57.687 56.100 -0.019 0.000 0.976 350 R CB -0.843 29.389 30.300 -0.114 0.000 0.870 350 R HN 0.355 nan 8.270 nan 0.000 0.445 351 K N 0.481 120.885 120.400 0.006 0.000 2.025 351 K HA -0.013 4.307 4.320 -0.000 0.000 0.207 351 K C 1.923 178.526 176.600 0.005 0.000 1.049 351 K CA 1.258 57.546 56.287 0.002 0.000 0.933 351 K CB -0.028 32.485 32.500 0.022 0.000 0.714 351 K HN 0.047 nan 8.250 nan 0.000 0.438 352 K N 0.758 121.172 120.400 0.023 0.000 2.026 352 K HA -0.047 4.273 4.320 -0.000 0.000 0.208 352 K C 2.269 178.871 176.600 0.004 0.000 1.048 352 K CA 1.266 57.567 56.287 0.023 0.000 0.929 352 K CB -0.418 32.108 32.500 0.043 0.000 0.713 352 K HN 0.003 nan 8.250 nan 0.000 0.439 353 S N 0.733 116.428 115.700 -0.009 0.000 2.370 353 S HA -0.142 4.328 4.470 -0.000 0.000 0.226 353 S C 2.150 176.722 174.600 -0.047 0.000 1.033 353 S CA 2.124 60.303 58.200 -0.035 0.000 1.011 353 S CB -0.497 62.660 63.200 -0.072 0.000 0.852 353 S HN 0.631 nan 8.310 nan 0.000 0.457 354 T N 0.819 115.340 114.554 -0.055 0.000 2.770 354 T HA -0.138 4.212 4.350 -0.000 0.000 0.263 354 T C 1.912 176.592 174.700 -0.033 0.000 1.039 354 T CA 1.316 63.383 62.100 -0.055 0.000 1.142 354 T CB -0.616 68.213 68.868 -0.064 0.000 0.868 354 T HN 0.518 nan 8.240 nan 0.000 0.435 355 Q N 1.829 121.617 119.800 -0.021 0.000 2.096 355 Q HA -0.171 4.169 4.340 -0.000 0.000 0.204 355 Q C 1.652 177.647 176.000 -0.008 0.000 0.982 355 Q CA 1.927 57.724 55.803 -0.010 0.000 0.850 355 Q CB -0.545 28.193 28.738 0.000 0.000 0.901 355 Q HN 0.726 nan 8.270 nan 0.000 0.422 356 N N -0.461 118.235 118.700 -0.007 0.000 2.370 356 N HA 0.127 4.867 4.740 -0.000 0.000 0.198 356 N C -0.065 175.440 175.510 -0.009 0.000 1.156 356 N CA 0.157 53.205 53.050 -0.003 0.000 0.839 356 N CB 0.377 38.867 38.487 0.004 0.000 0.989 356 N HN 0.470 nan 8.380 nan 0.000 0.468 357 G N 1.649 110.438 108.800 -0.017 0.000 2.366 357 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.299 357 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.299 357 G C 0.066 174.954 174.900 -0.021 0.000 1.020 357 G CA 0.180 45.267 45.100 -0.021 0.000 1.026 357 G HN 0.227 nan 8.290 nan 0.000 0.512 358 L N -0.976 120.231 121.223 -0.026 0.000 2.475 358 L HA 0.310 4.650 4.340 -0.000 0.000 0.253 358 L C 1.925 178.773 176.870 -0.037 0.000 1.198 358 L CA -0.749 54.076 54.840 -0.025 0.000 0.814 358 L CB 0.322 42.367 42.059 -0.024 0.000 1.134 358 L HN -0.004 nan 8.230 nan 0.000 0.478 359 K N 0.010 120.391 120.400 -0.032 0.000 2.288 359 K HA 0.002 4.322 4.320 -0.000 0.000 0.201 359 K C 0.583 177.145 176.600 -0.063 0.000 1.048 359 K CA 0.707 56.971 56.287 -0.038 0.000 0.956 359 K CB -0.015 32.471 32.500 -0.022 0.000 0.746 359 K HN 0.839 nan 8.250 nan 0.000 0.461 360 T N -3.358 111.147 114.554 -0.082 0.000 2.864 360 T HA 0.149 4.499 4.350 -0.000 0.000 0.299 360 T C 1.001 175.586 174.700 -0.191 0.000 1.166 360 T CA -0.467 61.552 62.100 -0.135 0.000 1.007 360 T CB 1.723 70.515 68.868 -0.126 0.000 1.219 360 T HN 0.040 nan 8.240 nan 0.000 0.506 361 T N -1.788 112.588 114.554 -0.297 0.000 3.007 361 T HA 0.167 4.517 4.350 -0.000 0.000 0.270 361 T C 1.555 176.019 174.700 -0.393 0.000 1.107 361 T CA 0.845 62.701 62.100 -0.407 0.000 1.118 361 T CB -0.640 67.782 68.868 -0.743 0.000 0.889 361 T HN 1.034 nan 8.240 nan 0.000 0.506 362 G N 0.869 109.383 108.800 -0.477 0.000 3.782 362 G HA2 0.413 4.373 3.960 -0.000 0.000 0.288 362 G HA3 0.413 4.373 3.960 -0.000 0.000 0.288 362 G C -0.105 174.590 174.900 -0.341 0.000 1.300 362 G CA -0.629 43.912 45.100 -0.933 0.000 1.261 362 G HN 0.545 nan 8.290 nan 0.000 0.591 363 E N -1.403 118.711 120.200 -0.144 0.000 2.637 363 E HA -0.256 4.094 4.350 -0.000 0.000 0.265 363 E C 1.473 178.085 176.600 0.018 0.000 1.073 363 E CA 0.506 56.902 56.400 -0.006 0.000 0.778 363 E CB -1.461 28.291 29.700 0.087 0.000 1.362 363 E HN 1.228 nan 8.360 nan 0.000 0.413 364 G N -0.713 108.075 108.800 -0.020 0.000 2.176 364 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.253 364 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.253 364 G C 0.287 175.214 174.900 0.045 0.000 0.979 364 G CA 0.487 45.589 45.100 0.005 0.000 0.641 364 G HN 0.248 nan 8.290 nan 0.000 0.530 365 L N -0.100 121.180 121.223 0.095 0.000 2.375 365 L HA 0.565 4.905 4.340 -0.000 0.000 0.268 365 L C 1.504 178.496 176.870 0.203 0.000 1.058 365 L CA -0.382 54.575 54.840 0.194 0.000 0.803 365 L CB 1.398 43.660 42.059 0.337 0.000 1.212 365 L HN 0.262 nan 8.230 nan 0.000 0.451 366 E N 1.100 121.412 120.200 0.186 0.000 2.030 366 E HA -0.024 4.326 4.350 -0.000 0.000 0.189 366 E C -0.400 176.207 176.600 0.012 0.000 0.974 366 E CA 0.534 56.942 56.400 0.014 0.000 0.807 366 E CB 0.185 29.827 29.700 -0.097 0.000 0.771 366 E HN 0.477 nan 8.360 nan 0.000 0.451 367 W N -0.320 121.135 121.300 0.259 0.000 2.516 367 W HA 0.607 5.267 4.660 0.000 0.000 0.343 367 W C 0.241 176.587 176.519 -0.287 0.000 1.094 367 W CA -0.353 57.069 57.345 0.128 0.000 1.250 367 W CB 1.715 31.255 29.460 0.134 0.000 1.308 367 W HN 0.113 nan 8.180 nan 0.000 0.588 368 G N 0.039 108.548 108.800 -0.486 0.000 2.684 368 G HA2 0.578 4.538 3.960 -0.000 0.000 0.290 368 G HA3 0.578 4.538 3.960 -0.000 0.000 0.290 368 G C -2.314 172.212 174.900 -0.624 0.000 1.425 368 G CA -0.775 43.397 45.100 -1.548 0.000 0.822 368 G HN 0.471 nan 8.290 nan 0.000 0.482 369 V N 0.374 119.857 119.914 -0.718 0.000 2.789 369 V HA 0.838 4.958 4.120 -0.000 0.000 0.311 369 V C -1.175 174.523 176.094 -0.659 0.000 1.073 369 V CA -0.904 61.020 62.300 -0.626 0.000 0.921 369 V CB 1.740 33.085 31.823 -0.797 0.000 1.009 369 V HN 0.836 nan 8.190 nan 0.000 0.426 370 L N 5.898 126.744 121.223 -0.628 0.000 2.385 370 L HA 0.730 5.070 4.340 -0.000 0.000 0.273 370 L C -1.833 174.703 176.870 -0.555 0.000 0.990 370 L CA -0.277 54.301 54.840 -0.437 0.000 0.821 370 L CB 1.714 43.610 42.059 -0.271 0.000 1.279 370 L HN 0.623 nan 8.230 nan 0.000 0.412 371 F N 2.350 122.175 119.950 -0.208 0.000 2.532 371 F HA 0.750 5.277 4.527 -0.000 0.000 0.321 371 F C 0.617 176.099 175.800 -0.531 0.000 1.089 371 F CA -0.777 57.012 58.000 -0.351 0.000 0.926 371 F CB 2.333 41.076 39.000 -0.429 0.000 1.168 371 F HN 0.419 nan 8.300 nan 0.000 0.459 372 G N 2.364 111.014 108.800 -0.250 0.000 2.530 372 G HA2 0.640 4.600 3.960 -0.000 0.000 0.316 372 G HA3 0.640 4.600 3.960 -0.000 0.000 0.316 372 G C -1.886 172.898 174.900 -0.193 0.000 1.298 372 G CA -0.377 44.600 45.100 -0.204 0.000 0.948 372 G HN 0.267 nan 8.290 nan 0.000 0.486 373 F N 1.090 121.192 119.950 0.254 0.000 2.495 373 F HA 0.872 5.399 4.527 -0.000 0.000 0.327 373 F C 0.714 176.695 175.800 0.301 0.000 1.103 373 F CA -0.777 57.359 58.000 0.227 0.000 0.949 373 F CB 2.476 41.564 39.000 0.145 0.000 1.142 373 F HN 0.828 nan 8.300 nan 0.000 0.457 374 G N 1.305 110.442 108.800 0.561 0.000 2.428 374 G HA2 0.499 4.459 3.960 -0.000 0.000 0.305 374 G HA3 0.499 4.459 3.960 -0.000 0.000 0.305 374 G C -3.362 171.829 174.900 0.486 0.000 1.260 374 G CA -1.104 44.320 45.100 0.541 0.000 0.853 374 G HN 0.239 nan 8.290 nan 0.000 0.480 375 P HA 0.298 nan 4.420 nan 0.000 0.263 375 P C 0.877 178.339 177.300 0.271 0.000 1.175 375 P CA 1.807 65.106 63.100 0.332 0.000 0.761 375 P CB 0.991 32.866 31.700 0.292 0.000 0.794 376 G N 2.225 111.110 108.800 0.142 0.000 3.514 376 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.197 376 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.197 376 G C -0.195 174.731 174.900 0.043 0.000 1.098 376 G CA -0.368 44.768 45.100 0.061 0.000 0.884 376 G HN 0.598 nan 8.290 nan 0.000 0.433 377 L N 3.356 124.605 121.223 0.044 0.000 2.562 377 L HA 0.508 4.848 4.340 -0.000 0.000 0.271 377 L C -0.002 176.890 176.870 0.037 0.000 1.167 377 L CA 0.553 55.433 54.840 0.067 0.000 0.917 377 L CB 0.663 42.755 42.059 0.055 0.000 1.187 377 L HN 0.219 nan 8.230 nan 0.000 0.482 378 T N 6.623 121.193 114.554 0.026 0.000 2.829 378 T HA 0.526 4.876 4.350 -0.000 0.000 0.282 378 T C -0.095 174.614 174.700 0.016 0.000 0.990 378 T CA -0.230 61.785 62.100 -0.141 0.000 1.028 378 T CB 0.949 69.424 68.868 -0.655 0.000 0.951 378 T HN 0.385 nan 8.240 nan 0.000 0.460 379 I N 3.112 123.696 120.570 0.023 0.000 2.382 379 I HA 0.313 4.483 4.170 -0.000 0.000 0.286 379 I C 0.179 176.342 176.117 0.076 0.000 1.002 379 I CA -0.779 60.621 61.300 0.168 0.000 1.135 379 I CB 1.449 39.580 38.000 0.219 0.000 1.288 379 I HN 0.401 nan 8.210 nan 0.000 0.448 380 E N 4.793 125.047 120.200 0.089 0.000 2.216 380 E HA 0.448 4.798 4.350 -0.000 0.000 0.279 380 E C -0.809 175.850 176.600 0.097 0.000 0.997 380 E CA -0.350 56.075 56.400 0.041 0.000 0.817 380 E CB 2.307 32.038 29.700 0.052 0.000 1.096 380 E HN 0.430 nan 8.360 nan 0.000 0.393 381 T N 1.551 116.114 114.554 0.014 0.000 2.841 381 T HA 0.407 4.757 4.350 -0.000 0.000 0.285 381 T C -0.495 174.102 174.700 -0.172 0.000 0.991 381 T CA -0.559 61.493 62.100 -0.080 0.000 0.966 381 T CB 1.342 70.273 68.868 0.105 0.000 0.962 381 T HN 0.091 nan 8.240 nan 0.000 0.438 382 V N 3.633 123.392 119.914 -0.259 0.000 2.483 382 V HA 0.416 4.536 4.120 -0.000 0.000 0.297 382 V C -0.107 175.874 176.094 -0.189 0.000 1.027 382 V CA -0.861 61.328 62.300 -0.185 0.000 0.855 382 V CB 1.904 33.624 31.823 -0.172 0.000 0.995 382 V HN 0.714 nan 8.190 nan 0.000 0.424 383 V N 6.797 126.670 119.914 -0.068 0.000 2.461 383 V HA 0.451 4.571 4.120 -0.000 0.000 0.275 383 V C -0.010 176.105 176.094 0.034 0.000 1.047 383 V CA -0.124 62.124 62.300 -0.087 0.000 0.955 383 V CB 1.313 33.045 31.823 -0.151 0.000 0.988 383 V HN 0.620 nan 8.190 nan 0.000 0.471 384 L N 5.250 126.496 121.223 0.039 0.000 2.333 384 L HA 0.704 5.044 4.340 -0.000 0.000 0.269 384 L C -0.125 176.894 176.870 0.248 0.000 1.010 384 L CA -0.792 54.128 54.840 0.134 0.000 0.818 384 L CB 2.167 44.291 42.059 0.110 0.000 1.306 384 L HN 0.523 nan 8.230 nan 0.000 0.430 385 R N 0.680 121.301 120.500 0.202 0.000 2.534 385 R HA 0.472 4.812 4.340 -0.000 0.000 0.301 385 R C -0.242 176.183 176.300 0.207 0.000 0.961 385 R CA -0.379 55.708 56.100 -0.021 0.000 0.871 385 R CB 1.870 31.900 30.300 -0.449 0.000 1.170 385 R HN 0.849 nan 8.270 nan 0.000 0.446 386 S N 1.680 117.514 115.700 0.224 0.000 2.626 386 S HA 0.348 4.818 4.470 -0.000 0.000 0.257 386 S C -0.055 174.477 174.600 -0.114 0.000 1.288 386 S CA -0.696 57.526 58.200 0.036 0.000 0.980 386 S CB 1.314 64.437 63.200 -0.129 0.000 0.975 386 S HN 0.285 nan 8.310 nan 0.000 0.577 387 V N 0.849 120.633 119.914 -0.217 0.000 2.604 387 V HA 0.678 4.798 4.120 -0.000 0.000 0.305 387 V C 0.456 176.450 176.094 -0.168 0.000 1.043 387 V CA -0.752 61.438 62.300 -0.184 0.000 0.888 387 V CB 1.378 33.073 31.823 -0.213 0.000 0.995 387 V HN 1.221 nan 8.190 nan 0.000 0.429 388 A N 5.962 128.710 122.820 -0.120 0.000 2.520 388 A HA 0.557 4.877 4.320 -0.000 0.000 0.245 388 A C 0.221 177.744 177.584 -0.101 0.000 1.072 388 A CA 0.160 52.139 52.037 -0.097 0.000 0.761 388 A CB -0.472 18.487 19.000 -0.069 0.000 1.004 388 A HN 0.975 nan 8.150 nan 0.000 0.499 389 I N 0.000 120.513 120.570 -0.096 0.000 2.984 389 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 389 I CA 0.000 61.245 61.300 -0.092 0.000 1.566 389 I CB 0.000 37.957 38.000 -0.072 0.000 1.214 389 I HN 0.000 nan 8.210 nan 0.000 0.494