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 1u0w_1_B DATA FIRST_RESID 2 DATA SEQUENCE VSVSEIRKAQ RAEGPATILA IGTANPANCV EQSTYPDFYF KITNSEHKTE DATA SEQUENCE LKEKFQRMCD KSMIKRRYMY LTEEILKENP NVCEYMAPSL DARQAMLAME DATA SEQUENCE VPRLGKEAAV KAIKEWGQPK SKITHLIVCS TTTPDLPGAD YQLTKLLGLR DATA SEQUENCE PYVKRVGVFQ HGCFAGGTVL RLAKDLAENN KGARVLVVCS EVTAVTFRGP DATA SEQUENCE SDTHLDSLVG QALFGDGAAA LIVGSDPVPE IEKPIFEMVW TAQTIAPDSE DATA SEQUENCE GAIDGHLREA GLTFHLKGAV PDIVSKNITK ALVEAFEPLG ISDYNSIFWI DATA SEQUENCE AHPGGPAILD 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 0.000 176.094 176.094 -0.000 0.000 1.182 2 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 2 V CB 0.000 31.822 31.823 -0.001 0.000 1.184 3 S N 1.809 117.509 115.700 0.000 0.000 2.707 3 S HA 0.694 5.165 4.470 0.001 0.000 0.276 3 S C 1.076 175.677 174.600 0.001 0.000 1.179 3 S CA -0.021 58.179 58.200 0.000 0.000 0.992 3 S CB 1.870 65.071 63.200 0.001 0.000 1.030 3 S HN 0.928 nan 8.310 nan 0.000 0.554 4 V N 1.130 121.044 119.914 0.001 0.000 2.667 4 V HA -0.089 4.032 4.120 0.001 0.000 0.252 4 V C 2.830 178.925 176.094 0.002 0.000 1.065 4 V CA 1.885 64.185 62.300 0.001 0.000 1.083 4 V CB -1.194 30.630 31.823 0.001 0.000 0.692 4 V HN 0.990 nan 8.190 nan 0.000 0.468 5 S N 0.158 115.859 115.700 0.002 0.000 2.351 5 S HA -0.270 4.201 4.470 0.001 0.000 0.220 5 S C 2.001 176.603 174.600 0.003 0.000 1.035 5 S CA 2.203 60.404 58.200 0.002 0.000 1.031 5 S CB -0.156 63.045 63.200 0.002 0.000 0.928 5 S HN 0.676 nan 8.310 nan 0.000 0.433 6 E N 0.631 120.833 120.200 0.002 0.000 2.058 6 E HA -0.077 4.273 4.350 0.001 0.000 0.194 6 E C 2.015 178.617 176.600 0.003 0.000 0.997 6 E CA 1.617 58.018 56.400 0.003 0.000 0.801 6 E CB -0.272 29.429 29.700 0.002 0.000 0.746 6 E HN 0.588 nan 8.360 nan 0.000 0.450 7 I N 0.307 120.878 120.570 0.003 0.000 2.127 7 I HA -0.315 3.856 4.170 0.001 0.000 0.241 7 I C 2.532 178.652 176.117 0.005 0.000 1.075 7 I CA 1.177 62.479 61.300 0.004 0.000 1.334 7 I CB -0.235 37.767 38.000 0.003 0.000 1.040 7 I HN 0.034 nan 8.210 nan 0.000 0.405 8 R N 1.636 122.138 120.500 0.004 0.000 2.096 8 R HA -0.247 4.093 4.340 0.001 0.000 0.240 8 R C 2.245 178.548 176.300 0.005 0.000 1.139 8 R CA 2.004 58.107 56.100 0.005 0.000 0.952 8 R CB -0.442 29.860 30.300 0.004 0.000 0.854 8 R HN 0.264 nan 8.270 nan 0.000 0.436 9 K N -0.769 119.634 120.400 0.005 0.000 2.026 9 K HA -0.083 4.237 4.320 0.001 0.000 0.208 9 K C 1.550 178.154 176.600 0.007 0.000 1.048 9 K CA 1.612 57.902 56.287 0.006 0.000 0.929 9 K CB -0.249 32.254 32.500 0.005 0.000 0.713 9 K HN 0.273 nan 8.250 nan 0.000 0.439 10 A N 0.590 123.414 122.820 0.007 0.000 2.235 10 A HA -0.056 4.265 4.320 0.001 0.000 0.208 10 A C 1.728 179.318 177.584 0.011 0.000 1.172 10 A CA 0.573 52.615 52.037 0.008 0.000 0.786 10 A CB -0.148 18.856 19.000 0.007 0.000 0.804 10 A HN 0.526 nan 8.150 nan 0.000 0.479 11 Q N -0.084 119.723 119.800 0.011 0.000 2.396 11 Q HA 0.040 4.381 4.340 0.001 0.000 0.220 11 Q C 0.917 176.926 176.000 0.015 0.000 0.900 11 Q CA -0.111 55.701 55.803 0.015 0.000 0.925 11 Q CB 0.252 28.999 28.738 0.014 0.000 1.065 11 Q HN 0.820 nan 8.270 nan 0.000 0.535 12 R N -0.445 120.061 120.500 0.010 0.000 2.543 12 R HA 0.667 5.008 4.340 0.001 0.000 0.268 12 R C -0.524 175.780 176.300 0.006 0.000 1.067 12 R CA -0.131 55.973 56.100 0.006 0.000 1.142 12 R CB 0.774 31.076 30.300 0.002 0.000 1.110 12 R HN -0.044 nan 8.270 nan 0.000 0.549 13 A N 0.627 123.447 122.820 0.000 0.000 2.271 13 A HA 0.197 4.517 4.320 0.001 0.000 0.288 13 A C 0.394 177.980 177.584 0.004 0.000 1.094 13 A CA -0.617 51.421 52.037 0.002 0.000 0.828 13 A CB 0.830 19.826 19.000 -0.006 0.000 1.091 13 A HN 0.957 nan 8.150 nan 0.000 0.493 14 E N 0.405 120.610 120.200 0.008 0.000 2.132 14 E HA 0.098 4.449 4.350 0.001 0.000 0.193 14 E C 1.192 177.800 176.600 0.013 0.000 0.951 14 E CA 0.796 57.202 56.400 0.011 0.000 0.843 14 E CB 0.165 29.873 29.700 0.013 0.000 0.807 14 E HN 0.794 nan 8.360 nan 0.000 0.467 15 G N 2.202 111.010 108.800 0.014 0.000 2.535 15 G HA2 0.318 4.278 3.960 0.001 0.000 0.303 15 G HA3 0.318 4.278 3.960 0.001 0.000 0.303 15 G C -2.462 172.448 174.900 0.016 0.000 1.237 15 G CA -0.897 44.214 45.100 0.018 0.000 0.986 15 G HN -0.037 nan 8.290 nan 0.000 0.494 16 P HA 0.307 nan 4.420 nan 0.000 0.274 16 P C -0.235 177.073 177.300 0.014 0.000 1.231 16 P CA -0.061 63.055 63.100 0.027 0.000 0.790 16 P CB 1.007 32.738 31.700 0.052 0.000 0.951 17 A N 2.598 125.419 122.820 0.001 0.000 2.524 17 A HA 0.376 4.696 4.320 0.001 0.000 0.250 17 A C 0.306 177.892 177.584 0.005 0.000 1.078 17 A CA 0.525 52.551 52.037 -0.017 0.000 0.761 17 A CB -0.758 18.219 19.000 -0.039 0.000 1.012 17 A HN 0.525 nan 8.150 nan 0.000 0.500 18 T N 3.333 117.885 114.554 -0.003 0.000 2.841 18 T HA 0.473 4.824 4.350 0.001 0.000 0.283 18 T C -0.029 174.671 174.700 -0.000 0.000 1.000 18 T CA -0.225 61.886 62.100 0.019 0.000 0.977 18 T CB 1.004 69.884 68.868 0.019 0.000 0.979 18 T HN 0.467 nan 8.240 nan 0.000 0.446 19 I N 3.760 124.354 120.570 0.041 0.000 2.396 19 I HA 0.161 4.332 4.170 0.001 0.000 0.289 19 I C 0.793 176.911 176.117 0.001 0.000 1.056 19 I CA -0.083 61.231 61.300 0.024 0.000 1.365 19 I CB 0.748 38.820 38.000 0.119 0.000 1.407 19 I HN 0.578 nan 8.210 nan 0.000 0.509 20 L N 6.507 127.694 121.223 -0.060 0.000 2.664 20 L HA 0.486 4.827 4.340 0.001 0.000 0.233 20 L C 0.580 177.440 176.870 -0.016 0.000 1.113 20 L CA 0.047 54.866 54.840 -0.035 0.000 0.896 20 L CB 0.093 42.122 42.059 -0.050 0.000 1.163 20 L HN 0.735 nan 8.230 nan 0.000 0.497 21 A N 0.516 123.304 122.820 -0.053 0.000 2.590 21 A HA 0.745 5.065 4.320 0.001 0.000 0.294 21 A C -1.540 176.014 177.584 -0.049 0.000 1.046 21 A CA -0.373 51.649 52.037 -0.024 0.000 0.684 21 A CB 1.198 20.207 19.000 0.015 0.000 1.279 21 A HN 0.016 nan 8.150 nan 0.000 0.415 22 I N 0.662 121.206 120.570 -0.043 0.000 2.607 22 I HA 0.654 4.824 4.170 0.001 0.000 0.290 22 I C 0.240 176.294 176.117 -0.105 0.000 1.129 22 I CA -0.534 60.721 61.300 -0.075 0.000 1.042 22 I CB 2.646 40.615 38.000 -0.051 0.000 1.242 22 I HN 0.960 nan 8.210 nan 0.000 0.421 23 G N 2.686 111.397 108.800 -0.149 0.000 2.667 23 G HA2 0.755 4.715 3.960 0.001 0.000 0.298 23 G HA3 0.755 4.715 3.960 0.001 0.000 0.298 23 G C -0.967 173.765 174.900 -0.281 0.000 1.377 23 G CA -0.501 44.496 45.100 -0.172 0.000 0.964 23 G HN 0.583 nan 8.290 nan 0.000 0.493 24 T N -1.838 112.502 114.554 -0.358 0.000 2.916 24 T HA 0.912 5.262 4.350 0.001 0.000 0.292 24 T C -0.250 174.289 174.700 -0.269 0.000 1.064 24 T CA -0.364 61.413 62.100 -0.538 0.000 1.011 24 T CB 2.164 70.281 68.868 -1.251 0.000 1.152 24 T HN 1.927 nan 8.240 nan 0.000 0.510 25 A N 1.238 123.971 122.820 -0.145 0.000 2.606 25 A HA 0.866 5.187 4.320 0.001 0.000 0.293 25 A C -1.498 176.122 177.584 0.060 0.000 1.082 25 A CA -1.131 50.885 52.037 -0.034 0.000 0.685 25 A CB 1.356 20.339 19.000 -0.029 0.000 1.284 25 A HN 0.943 nan 8.150 nan 0.000 0.408 26 N N 0.140 118.844 118.700 0.005 0.000 2.405 26 N HA 0.629 5.369 4.740 0.001 0.000 0.274 26 N C -3.157 172.375 175.510 0.036 0.000 1.170 26 N CA -1.033 52.023 53.050 0.009 0.000 0.848 26 N CB 2.061 40.427 38.487 -0.202 0.000 1.629 26 N HN 0.389 nan 8.380 nan 0.000 0.481 27 P HA 0.037 nan 4.420 nan 0.000 0.270 27 P C -0.020 177.385 177.300 0.175 0.000 1.221 27 P CA -0.083 63.116 63.100 0.164 0.000 0.788 27 P CB 0.552 32.384 31.700 0.220 0.000 0.904 28 A N 1.507 124.411 122.820 0.141 0.000 1.968 28 A HA -0.090 4.231 4.320 0.001 0.000 0.217 28 A C 1.155 178.851 177.584 0.186 0.000 1.169 28 A CA 0.889 53.010 52.037 0.140 0.000 0.638 28 A CB -1.027 18.023 19.000 0.083 0.000 0.812 28 A HN 0.635 nan 8.150 nan 0.000 0.446 29 N N 0.225 119.006 118.700 0.136 0.000 2.427 29 N HA 0.086 4.826 4.740 0.001 0.000 0.269 29 N C -0.788 174.757 175.510 0.058 0.000 1.235 29 N CA 0.049 53.139 53.050 0.068 0.000 0.934 29 N CB -0.058 38.431 38.487 0.004 0.000 1.121 29 N HN 0.282 nan 8.380 nan 0.000 0.480 30 C N 5.120 124.406 119.300 -0.023 0.000 2.285 30 C HA 0.567 5.028 4.460 0.001 0.000 0.335 30 C C -0.431 174.395 174.990 -0.273 0.000 1.267 30 C CA -0.594 58.258 59.018 -0.277 0.000 1.762 30 C CB -0.929 26.689 27.740 -0.204 0.000 2.365 30 C HN 0.494 nan 8.230 nan 0.000 0.527 31 V N 7.490 127.195 119.914 -0.349 0.000 2.357 31 V HA 0.368 4.489 4.120 0.001 0.000 0.284 31 V C -0.009 175.928 176.094 -0.261 0.000 1.018 31 V CA -0.453 61.678 62.300 -0.282 0.000 0.841 31 V CB 1.177 32.816 31.823 -0.306 0.000 0.991 31 V HN 0.763 nan 8.190 nan 0.000 0.437 32 E N 2.923 123.025 120.200 -0.164 0.000 2.360 32 E HA 0.058 4.409 4.350 0.001 0.000 0.269 32 E C 0.697 177.256 176.600 -0.068 0.000 1.022 32 E CA -0.033 56.295 56.400 -0.120 0.000 0.887 32 E CB 1.552 31.213 29.700 -0.066 0.000 0.990 32 E HN 0.685 nan 8.360 nan 0.000 0.426 33 Q N 2.615 122.363 119.800 -0.088 0.000 2.046 33 Q HA -0.168 4.172 4.340 0.001 0.000 0.200 33 Q C 1.864 177.871 176.000 0.012 0.000 0.975 33 Q CA 2.204 57.976 55.803 -0.053 0.000 0.836 33 Q CB -0.243 28.439 28.738 -0.093 0.000 0.896 33 Q HN 0.636 nan 8.270 nan 0.000 0.428 34 S N -0.859 114.836 115.700 -0.009 0.000 2.381 34 S HA -0.232 4.239 4.470 0.001 0.000 0.230 34 S C 1.755 176.380 174.600 0.042 0.000 1.052 34 S CA 1.866 60.067 58.200 0.002 0.000 1.068 34 S CB -1.286 61.910 63.200 -0.007 0.000 0.918 34 S HN 0.588 nan 8.310 nan 0.000 0.448 35 T N -3.321 111.281 114.554 0.080 0.000 3.214 35 T HA 0.314 4.664 4.350 0.001 0.000 0.264 35 T C 0.917 175.764 174.700 0.246 0.000 1.012 35 T CA -0.388 61.788 62.100 0.127 0.000 0.901 35 T CB -0.345 68.585 68.868 0.103 0.000 1.070 35 T HN 0.343 nan 8.240 nan 0.000 0.561 36 Y N 3.151 123.525 120.300 0.124 0.000 2.200 36 Y HA 0.144 4.695 4.550 0.001 0.000 0.290 36 Y C -1.114 175.071 175.900 0.474 0.000 1.137 36 Y CA 0.638 58.897 58.100 0.266 0.000 1.163 36 Y CB -1.167 37.407 38.460 0.190 0.000 0.988 36 Y HN 0.225 nan 8.280 nan 0.000 0.518 37 P HA -0.176 nan 4.420 nan 0.000 0.215 37 P C 1.309 178.813 177.300 0.340 0.000 1.163 37 P CA 2.440 65.820 63.100 0.465 0.000 0.894 37 P CB -0.003 31.851 31.700 0.256 0.000 0.791 38 D N -1.511 119.015 120.400 0.210 0.000 2.133 38 D HA -0.206 4.434 4.640 0.001 0.000 0.192 38 D C 1.747 178.166 176.300 0.199 0.000 1.001 38 D CA 1.139 55.238 54.000 0.165 0.000 0.844 38 D CB -1.085 39.797 40.800 0.135 0.000 0.944 38 D HN 0.155 nan 8.370 nan 0.000 0.447 39 F N 0.264 120.278 119.950 0.106 0.000 2.102 39 F HA -0.248 4.279 4.527 0.001 0.000 0.298 39 F C 2.334 178.171 175.800 0.061 0.000 1.105 39 F CA 1.153 59.206 58.000 0.087 0.000 1.239 39 F CB -0.537 38.544 39.000 0.134 0.000 0.991 39 F HN -0.056 nan 8.300 nan 0.000 0.474 40 Y N -0.021 120.160 120.300 -0.198 0.000 2.089 40 Y HA -0.239 4.312 4.550 0.001 0.000 0.282 40 Y C 2.107 177.848 175.900 -0.264 0.000 1.139 40 Y CA 1.950 59.855 58.100 -0.326 0.000 1.123 40 Y CB -1.163 37.025 38.460 -0.454 0.000 0.980 40 Y HN 0.071 nan 8.280 nan 0.000 0.493 41 F N 0.899 120.663 119.950 -0.310 0.000 2.269 41 F HA -0.143 4.385 4.527 0.001 0.000 0.301 41 F C 2.508 178.127 175.800 -0.302 0.000 1.082 41 F CA 1.920 59.700 58.000 -0.366 0.000 1.360 41 F CB -0.541 38.346 39.000 -0.189 0.000 1.041 41 F HN 0.091 nan 8.300 nan 0.000 0.512 42 K N 0.276 120.611 120.400 -0.108 0.000 2.031 42 K HA -0.144 4.177 4.320 0.001 0.000 0.205 42 K C 2.099 178.557 176.600 -0.236 0.000 1.049 42 K CA 1.219 57.424 56.287 -0.136 0.000 0.939 42 K CB -0.428 32.007 32.500 -0.108 0.000 0.717 42 K HN 0.161 nan 8.250 nan 0.000 0.438 43 I N 1.952 122.282 120.570 -0.400 0.000 2.493 43 I HA -0.154 4.017 4.170 0.001 0.000 0.254 43 I C 1.540 177.512 176.117 -0.242 0.000 1.160 43 I CA 1.579 62.665 61.300 -0.357 0.000 1.445 43 I CB -0.255 37.420 38.000 -0.541 0.000 1.086 43 I HN 0.394 nan 8.210 nan 0.000 0.433 44 T N -2.933 111.402 114.554 -0.365 0.000 3.206 44 T HA 0.199 4.549 4.350 0.001 0.000 0.253 44 T C 0.621 175.152 174.700 -0.281 0.000 1.042 44 T CA 0.164 62.042 62.100 -0.370 0.000 0.931 44 T CB -1.179 67.251 68.868 -0.730 0.000 1.029 44 T HN 0.447 nan 8.240 nan 0.000 0.564 45 N N 0.600 119.184 118.700 -0.193 0.000 2.721 45 N HA -0.158 4.583 4.740 0.001 0.000 0.249 45 N C 0.088 175.595 175.510 -0.005 0.000 1.072 45 N CA 0.841 53.845 53.050 -0.077 0.000 0.710 45 N CB -1.543 36.918 38.487 -0.042 0.000 0.993 45 N HN 0.429 nan 8.380 nan 0.000 0.547 46 S N -0.632 114.988 115.700 -0.133 0.000 2.664 46 S HA 0.088 4.558 4.470 0.001 0.000 0.245 46 S C 0.921 175.437 174.600 -0.140 0.000 1.019 46 S CA -0.581 57.482 58.200 -0.228 0.000 0.996 46 S CB 0.434 63.348 63.200 -0.477 0.000 0.878 46 S HN 0.295 nan 8.310 nan 0.000 0.493 47 E N 1.641 121.855 120.200 0.023 0.000 2.510 47 E HA -0.157 4.193 4.350 0.001 0.000 0.202 47 E C 1.420 178.031 176.600 0.017 0.000 1.072 47 E CA 0.726 57.155 56.400 0.049 0.000 0.883 47 E CB -0.132 29.601 29.700 0.054 0.000 0.818 47 E HN 0.780 nan 8.360 nan 0.000 0.548 48 H N -0.738 118.359 119.070 0.044 0.000 2.582 48 H HA 0.161 4.718 4.556 0.001 0.000 0.269 48 H C 0.834 176.183 175.328 0.036 0.000 0.962 48 H CA -0.011 56.050 56.048 0.023 0.000 1.230 48 H CB 0.077 29.842 29.762 0.006 0.000 1.445 48 H HN -0.140 nan 8.280 nan 0.000 0.528 49 K N 2.996 123.027 120.400 -0.616 0.000 3.225 49 K HA 0.004 4.324 4.320 0.001 0.000 0.282 49 K C 1.401 177.938 176.600 -0.104 0.000 1.060 49 K CA 0.616 56.745 56.287 -0.264 0.000 1.186 49 K CB -0.605 31.779 32.500 -0.193 0.000 1.214 49 K HN 0.583 nan 8.250 nan 0.000 0.428 50 T N -0.627 113.868 114.554 -0.099 0.000 2.594 50 T HA -0.281 4.070 4.350 0.001 0.000 0.266 50 T C 1.499 176.129 174.700 -0.117 0.000 1.070 50 T CA 1.385 63.419 62.100 -0.110 0.000 1.166 50 T CB -0.078 68.755 68.868 -0.058 0.000 0.862 50 T HN 0.278 nan 8.240 nan 0.000 0.436 51 E N 1.140 121.302 120.200 -0.064 0.000 2.130 51 E HA -0.079 4.271 4.350 0.001 0.000 0.196 51 E C 2.207 178.780 176.600 -0.046 0.000 0.998 51 E CA 1.075 57.447 56.400 -0.046 0.000 0.806 51 E CB -0.585 29.103 29.700 -0.019 0.000 0.738 51 E HN 0.503 nan 8.360 nan 0.000 0.459 52 L N 1.312 122.518 121.223 -0.028 0.000 2.179 52 L HA -0.036 4.304 4.340 0.001 0.000 0.208 52 L C 2.216 179.055 176.870 -0.051 0.000 1.096 52 L CA 1.568 56.432 54.840 0.040 0.000 0.779 52 L CB -0.319 41.831 42.059 0.152 0.000 0.922 52 L HN -0.075 nan 8.230 nan 0.000 0.443 53 K N -0.139 120.011 120.400 -0.417 0.000 2.009 53 K HA -0.287 4.034 4.320 0.001 0.000 0.210 53 K C 2.101 178.503 176.600 -0.330 0.000 1.049 53 K CA 1.962 57.673 56.287 -0.960 0.000 0.929 53 K CB -0.236 31.670 32.500 -0.989 0.000 0.714 53 K HN 0.513 nan 8.250 nan 0.000 0.440 54 E N 0.747 120.827 120.200 -0.199 0.000 2.171 54 E HA -0.255 4.095 4.350 0.001 0.000 0.197 54 E C 1.485 178.062 176.600 -0.039 0.000 0.997 54 E CA 1.590 57.931 56.400 -0.099 0.000 0.810 54 E CB 0.115 29.771 29.700 -0.073 0.000 0.738 54 E HN 0.301 nan 8.360 nan 0.000 0.467 55 K N -0.455 119.945 120.400 -0.001 0.000 2.103 55 K HA -0.114 4.206 4.320 0.001 0.000 0.204 55 K C 2.029 178.707 176.600 0.131 0.000 1.052 55 K CA 1.095 57.416 56.287 0.057 0.000 0.945 55 K CB -0.258 32.289 32.500 0.079 0.000 0.722 55 K HN 0.135 nan 8.250 nan 0.000 0.443 56 F N 2.612 122.562 119.950 -0.000 0.000 2.206 56 F HA -0.141 4.387 4.527 0.002 0.000 0.298 56 F C 2.493 178.310 175.800 0.028 0.000 1.090 56 F CA 1.277 59.318 58.000 0.069 0.000 1.323 56 F CB -0.229 38.915 39.000 0.241 0.000 1.028 56 F HN -0.049 nan 8.300 nan 0.000 0.492 57 Q N 0.626 120.391 119.800 -0.059 0.000 2.124 57 Q HA -0.188 4.152 4.340 0.001 0.000 0.202 57 Q C 2.431 178.353 176.000 -0.130 0.000 0.977 57 Q CA 1.786 57.511 55.803 -0.130 0.000 0.850 57 Q CB -0.400 28.292 28.738 -0.076 0.000 0.901 57 Q HN 0.365 nan 8.270 nan 0.000 0.429 58 R N -0.969 119.483 120.500 -0.080 0.000 2.092 58 R HA -0.040 4.300 4.340 0.001 0.000 0.231 58 R C 2.225 178.474 176.300 -0.084 0.000 1.119 58 R CA 1.537 57.599 56.100 -0.064 0.000 0.970 58 R CB -0.102 30.179 30.300 -0.032 0.000 0.864 58 R HN 0.384 nan 8.270 nan 0.000 0.440 59 M N -0.753 118.784 119.600 -0.106 0.000 2.132 59 M HA -0.214 4.266 4.480 0.001 0.000 0.263 59 M C 2.460 178.650 176.300 -0.184 0.000 1.065 59 M CA 1.342 56.573 55.300 -0.115 0.000 1.122 59 M CB -0.153 32.404 32.600 -0.073 0.000 1.365 59 M HN 0.304 nan 8.290 nan 0.000 0.411 60 C N 0.619 119.730 119.300 -0.314 0.000 2.453 60 C HA -0.119 4.341 4.460 0.001 0.000 0.277 60 C C 2.114 177.013 174.990 -0.152 0.000 1.262 60 C CA 0.708 59.560 59.018 -0.277 0.000 1.718 60 C CB -1.037 26.487 27.740 -0.359 0.000 2.031 60 C HN 0.530 nan 8.230 nan 0.000 0.480 61 D N 0.826 121.149 120.400 -0.128 0.000 2.311 61 D HA -0.094 4.546 4.640 0.001 0.000 0.212 61 D C 1.709 177.971 176.300 -0.064 0.000 0.972 61 D CA 1.105 55.056 54.000 -0.081 0.000 0.887 61 D CB -0.319 40.441 40.800 -0.066 0.000 0.915 61 D HN 0.620 nan 8.370 nan 0.000 0.497 62 K N -0.238 120.123 120.400 -0.066 0.000 2.374 62 K HA 0.108 4.429 4.320 0.001 0.000 0.202 62 K C 1.667 178.241 176.600 -0.043 0.000 1.040 62 K CA 0.048 56.307 56.287 -0.046 0.000 1.085 62 K CB 0.736 33.214 32.500 -0.037 0.000 0.873 62 K HN -0.015 nan 8.250 nan 0.000 0.539 63 S N 0.950 116.615 115.700 -0.058 0.000 2.474 63 S HA -0.094 4.377 4.470 0.001 0.000 0.235 63 S C 1.184 175.765 174.600 -0.032 0.000 0.997 63 S CA 0.318 58.489 58.200 -0.048 0.000 0.949 63 S CB -0.277 62.880 63.200 -0.071 0.000 0.766 63 S HN 0.253 nan 8.310 nan 0.000 0.517 64 M N -0.542 119.037 119.600 -0.035 0.000 2.653 64 M HA -0.113 4.367 4.480 0.001 0.000 0.203 64 M C -0.694 175.589 176.300 -0.028 0.000 0.502 64 M CA 0.576 55.861 55.300 -0.025 0.000 0.601 64 M CB -2.615 29.978 32.600 -0.011 0.000 2.228 64 M HN 0.493 nan 8.290 nan 0.000 0.711 65 I N -0.673 119.870 120.570 -0.045 0.000 2.436 65 I HA 0.225 4.396 4.170 0.001 0.000 0.289 65 I C 1.215 177.286 176.117 -0.077 0.000 1.010 65 I CA -0.442 60.824 61.300 -0.057 0.000 1.098 65 I CB 2.040 40.003 38.000 -0.062 0.000 1.266 65 I HN 0.090 nan 8.210 nan 0.000 0.434 66 K N 4.812 125.159 120.400 -0.088 0.000 2.308 66 K HA 0.207 4.528 4.320 0.001 0.000 0.197 66 K C 0.130 176.649 176.600 -0.136 0.000 1.049 66 K CA 0.490 56.719 56.287 -0.096 0.000 0.991 66 K CB 0.519 32.970 32.500 -0.081 0.000 0.836 66 K HN 0.578 nan 8.250 nan 0.000 0.500 67 R N -0.655 119.736 120.500 -0.182 0.000 2.712 67 R HA 0.465 4.806 4.340 0.001 0.000 0.272 67 R C -1.359 174.753 176.300 -0.312 0.000 1.032 67 R CA -1.018 54.919 56.100 -0.271 0.000 0.874 67 R CB 1.378 31.482 30.300 -0.327 0.000 1.256 67 R HN -0.174 nan 8.270 nan 0.000 0.468 68 R N 0.167 120.419 120.500 -0.414 0.000 2.799 68 R HA 0.430 4.770 4.340 0.001 0.000 0.270 68 R C -1.556 174.430 176.300 -0.522 0.000 1.010 68 R CA -0.909 55.005 56.100 -0.310 0.000 0.916 68 R CB 2.058 32.252 30.300 -0.176 0.000 1.228 68 R HN 0.511 nan 8.270 nan 0.000 0.469 69 Y N 0.911 121.221 120.300 0.018 0.000 2.352 69 Y HA 0.535 5.085 4.550 0.001 0.000 0.339 69 Y C 0.048 175.974 175.900 0.045 0.000 0.992 69 Y CA -0.600 57.523 58.100 0.038 0.000 1.100 69 Y CB 1.842 40.362 38.460 0.101 0.000 1.192 69 Y HN 0.188 nan 8.280 nan 0.000 0.458 70 M N 2.751 122.430 119.600 0.133 0.000 2.327 70 M HA 0.201 4.682 4.480 0.001 0.000 0.298 70 M C -0.067 176.317 176.300 0.139 0.000 1.065 70 M CA -0.829 54.549 55.300 0.129 0.000 0.916 70 M CB 1.980 34.620 32.600 0.067 0.000 1.630 70 M HN 0.848 nan 8.290 nan 0.000 0.442 71 Y N 3.267 123.602 120.300 0.058 0.000 2.242 71 Y HA 0.160 4.711 4.550 0.001 0.000 0.291 71 Y C 0.131 176.043 175.900 0.020 0.000 1.137 71 Y CA 1.108 59.233 58.100 0.042 0.000 1.181 71 Y CB 0.311 38.792 38.460 0.037 0.000 0.989 71 Y HN 0.529 nan 8.280 nan 0.000 0.527 72 L N 2.980 124.203 121.223 -0.001 0.000 2.418 72 L HA 0.160 4.501 4.340 0.001 0.000 0.274 72 L C 0.471 177.272 176.870 -0.116 0.000 1.135 72 L CA 0.193 54.953 54.840 -0.133 0.000 0.870 72 L CB 0.298 42.277 42.059 -0.133 0.000 1.154 72 L HN 0.278 nan 8.230 nan 0.000 0.462 73 T N -1.998 112.473 114.554 -0.140 0.000 2.926 73 T HA 0.228 4.579 4.350 0.001 0.000 0.289 73 T C 0.738 175.471 174.700 0.055 0.000 1.054 73 T CA -0.855 61.223 62.100 -0.038 0.000 1.015 73 T CB 1.943 70.761 68.868 -0.084 0.000 1.167 73 T HN 0.616 nan 8.240 nan 0.000 0.526 74 E N 0.401 120.701 120.200 0.166 0.000 2.070 74 E HA -0.236 4.115 4.350 0.001 0.000 0.197 74 E C 1.740 178.376 176.600 0.061 0.000 1.004 74 E CA 1.857 58.373 56.400 0.192 0.000 0.805 74 E CB -0.061 29.785 29.700 0.244 0.000 0.744 74 E HN 0.809 nan 8.360 nan 0.000 0.451 75 E N 0.233 120.450 120.200 0.029 0.000 2.058 75 E HA -0.200 4.151 4.350 0.001 0.000 0.194 75 E C 2.210 178.798 176.600 -0.021 0.000 0.997 75 E CA 1.348 57.748 56.400 0.000 0.000 0.801 75 E CB -0.118 29.575 29.700 -0.012 0.000 0.746 75 E HN 0.342 nan 8.360 nan 0.000 0.450 76 I N 0.864 121.400 120.570 -0.056 0.000 2.179 76 I HA -0.287 3.883 4.170 0.001 0.000 0.242 76 I C 2.337 178.431 176.117 -0.038 0.000 1.088 76 I CA 1.032 62.290 61.300 -0.071 0.000 1.357 76 I CB -0.187 37.711 38.000 -0.171 0.000 1.051 76 I HN 0.123 nan 8.210 nan 0.000 0.409 77 L N 0.437 121.633 121.223 -0.045 0.000 2.083 77 L HA -0.212 4.129 4.340 0.001 0.000 0.209 77 L C 2.610 179.475 176.870 -0.008 0.000 1.083 77 L CA 1.087 55.906 54.840 -0.035 0.000 0.752 77 L CB -0.588 41.430 42.059 -0.067 0.000 0.899 77 L HN 0.220 nan 8.230 nan 0.000 0.433 78 K N 0.219 120.615 120.400 -0.007 0.000 2.211 78 K HA -0.162 4.159 4.320 0.001 0.000 0.203 78 K C 1.656 178.257 176.600 0.001 0.000 1.050 78 K CA 1.155 57.440 56.287 -0.003 0.000 0.945 78 K CB 0.161 32.661 32.500 0.001 0.000 0.732 78 K HN 0.260 nan 8.250 nan 0.000 0.451 79 E N 0.390 120.592 120.200 0.002 0.000 2.435 79 E HA 0.009 4.360 4.350 0.001 0.000 0.195 79 E C -0.007 176.603 176.600 0.016 0.000 1.029 79 E CA 0.350 56.755 56.400 0.008 0.000 0.865 79 E CB 0.158 29.862 29.700 0.007 0.000 0.833 79 E HN 0.257 nan 8.360 nan 0.000 0.510 80 N N 1.245 119.957 118.700 0.020 0.000 2.765 80 N HA 0.105 4.845 4.740 0.001 0.000 0.277 80 N C -2.107 173.426 175.510 0.038 0.000 1.750 80 N CA -0.972 52.098 53.050 0.033 0.000 0.827 80 N CB 1.690 40.205 38.487 0.047 0.000 1.200 80 N HN -0.022 nan 8.380 nan 0.000 0.494 81 P HA -0.199 nan 4.420 nan 0.000 0.216 81 P C 0.991 178.311 177.300 0.032 0.000 1.150 81 P CA 1.454 64.568 63.100 0.023 0.000 0.843 81 P CB 0.217 31.922 31.700 0.008 0.000 0.787 82 N N 0.388 119.106 118.700 0.031 0.000 2.364 82 N HA -0.087 4.654 4.740 0.001 0.000 0.183 82 N C 1.553 177.094 175.510 0.051 0.000 1.022 82 N CA 1.068 54.135 53.050 0.027 0.000 0.883 82 N CB -1.622 36.876 38.487 0.019 0.000 0.965 82 N HN 0.114 nan 8.380 nan 0.000 0.438 83 V N 0.342 120.311 119.914 0.091 0.000 2.871 83 V HA -0.092 4.028 4.120 0.001 0.000 0.256 83 V C 2.231 178.473 176.094 0.248 0.000 1.082 83 V CA 0.827 63.228 62.300 0.167 0.000 1.105 83 V CB -0.562 31.375 31.823 0.190 0.000 0.713 83 V HN 0.402 nan 8.190 nan 0.000 0.473 84 C N -0.646 118.762 119.300 0.180 0.000 2.514 84 C HA 0.122 4.583 4.460 0.001 0.000 0.271 84 C C 1.342 176.336 174.990 0.006 0.000 1.399 84 C CA -0.482 58.635 59.018 0.164 0.000 1.765 84 C CB -0.756 27.040 27.740 0.092 0.000 1.893 84 C HN 0.544 nan 8.230 nan 0.000 0.531 85 E N -0.595 119.607 120.200 0.003 0.000 2.392 85 E HA 0.035 4.385 4.350 0.001 0.000 0.256 85 E C 0.486 177.066 176.600 -0.033 0.000 1.145 85 E CA -0.250 56.136 56.400 -0.023 0.000 0.929 85 E CB 0.314 30.005 29.700 -0.015 0.000 0.998 85 E HN 0.408 nan 8.360 nan 0.000 0.442 86 Y N 1.769 121.987 120.300 -0.137 0.000 2.184 86 Y HA -0.015 4.535 4.550 0.001 0.000 0.290 86 Y C 0.896 176.716 175.900 -0.134 0.000 1.129 86 Y CA 1.245 59.243 58.100 -0.170 0.000 1.144 86 Y CB 0.367 38.715 38.460 -0.187 0.000 0.995 86 Y HN 0.422 nan 8.280 nan 0.000 0.513 87 M N 0.829 120.157 119.600 -0.454 0.000 2.850 87 M HA 0.563 5.044 4.480 0.001 0.000 0.288 87 M C -1.321 174.856 176.300 -0.205 0.000 1.450 87 M CA -0.336 54.664 55.300 -0.500 0.000 0.555 87 M CB 0.572 32.765 32.600 -0.679 0.000 1.507 87 M HN 0.198 nan 8.290 nan 0.000 0.415 88 A N 1.489 124.233 122.820 -0.127 0.000 2.330 88 A HA 1.025 5.346 4.320 0.001 0.000 0.329 88 A C -2.791 174.767 177.584 -0.044 0.000 1.135 88 A CA -1.682 50.317 52.037 -0.064 0.000 0.817 88 A CB 0.589 19.568 19.000 -0.035 0.000 1.269 88 A HN 0.422 nan 8.150 nan 0.000 0.469 89 P HA 0.079 nan 4.420 nan 0.000 0.261 89 P C 0.336 177.634 177.300 -0.003 0.000 1.203 89 P CA 0.847 63.938 63.100 -0.015 0.000 0.767 89 P CB 0.678 32.371 31.700 -0.010 0.000 0.785 90 S N 1.496 117.199 115.700 0.004 0.000 2.760 90 S HA 0.029 4.500 4.470 0.001 0.000 0.263 90 S C 1.090 175.705 174.600 0.026 0.000 1.007 90 S CA -0.323 57.890 58.200 0.021 0.000 1.358 90 S CB -0.766 62.455 63.200 0.035 0.000 1.228 90 S HN 0.212 nan 8.310 nan 0.000 0.684 91 L N 3.350 124.583 121.223 0.017 0.000 1.990 91 L HA -0.040 4.301 4.340 0.001 0.000 0.213 91 L C 1.633 178.510 176.870 0.011 0.000 1.072 91 L CA 2.479 57.327 54.840 0.014 0.000 0.755 91 L CB -0.952 41.111 42.059 0.007 0.000 0.889 91 L HN 0.163 nan 8.230 nan 0.000 0.432 92 D N -0.059 120.345 120.400 0.008 0.000 2.158 92 D HA -0.214 4.426 4.640 0.001 0.000 0.197 92 D C 2.176 178.483 176.300 0.012 0.000 0.995 92 D CA 1.645 55.649 54.000 0.005 0.000 0.846 92 D CB -0.364 40.439 40.800 0.004 0.000 0.941 92 D HN 0.559 nan 8.370 nan 0.000 0.456 93 A N 0.728 123.562 122.820 0.022 0.000 1.873 93 A HA -0.160 4.161 4.320 0.001 0.000 0.215 93 A C 2.172 179.781 177.584 0.041 0.000 1.186 93 A CA 1.303 53.360 52.037 0.034 0.000 0.616 93 A CB -0.392 18.634 19.000 0.043 0.000 0.823 93 A HN 0.131 nan 8.150 nan 0.000 0.442 94 R N -0.645 119.880 120.500 0.041 0.000 2.096 94 R HA -0.101 4.240 4.340 0.001 0.000 0.235 94 R C 2.336 178.637 176.300 0.001 0.000 1.127 94 R CA 1.313 57.436 56.100 0.038 0.000 0.968 94 R CB -0.259 30.067 30.300 0.044 0.000 0.861 94 R HN 0.515 nan 8.270 nan 0.000 0.440 95 Q N 0.340 120.135 119.800 -0.008 0.000 2.124 95 Q HA -0.073 4.267 4.340 0.001 0.000 0.202 95 Q C 2.203 178.184 176.000 -0.032 0.000 0.977 95 Q CA 1.677 57.462 55.803 -0.031 0.000 0.850 95 Q CB -0.255 28.466 28.738 -0.029 0.000 0.901 95 Q HN 0.367 nan 8.270 nan 0.000 0.429 96 A N 0.656 123.470 122.820 -0.010 0.000 1.933 96 A HA -0.147 4.174 4.320 0.001 0.000 0.218 96 A C 2.168 179.746 177.584 -0.010 0.000 1.175 96 A CA 1.429 53.465 52.037 -0.003 0.000 0.628 96 A CB -0.441 18.570 19.000 0.018 0.000 0.814 96 A HN 0.303 nan 8.150 nan 0.000 0.444 97 M N -0.667 118.929 119.600 -0.007 0.000 2.156 97 M HA -0.023 4.458 4.480 0.001 0.000 0.264 97 M C 2.014 178.186 176.300 -0.212 0.000 1.067 97 M CA 1.190 56.454 55.300 -0.060 0.000 1.131 97 M CB -0.440 32.173 32.600 0.021 0.000 1.368 97 M HN 0.329 nan 8.290 nan 0.000 0.416 98 L N -0.160 120.973 121.223 -0.151 0.000 2.093 98 L HA -0.099 4.241 4.340 0.001 0.000 0.208 98 L C 2.868 179.659 176.870 -0.132 0.000 1.085 98 L CA 0.918 55.661 54.840 -0.162 0.000 0.755 98 L CB -0.964 41.024 42.059 -0.118 0.000 0.904 98 L HN 0.290 nan 8.230 nan 0.000 0.435 99 A N -0.388 122.375 122.820 -0.094 0.000 1.986 99 A HA -0.224 4.096 4.320 0.001 0.000 0.220 99 A C 2.300 179.848 177.584 -0.060 0.000 1.171 99 A CA 1.787 53.784 52.037 -0.067 0.000 0.640 99 A CB -0.267 18.708 19.000 -0.042 0.000 0.811 99 A HN 0.301 nan 8.150 nan 0.000 0.451 100 M N -2.060 117.495 119.600 -0.075 0.000 2.557 100 M HA 0.083 4.564 4.480 0.001 0.000 0.262 100 M C 1.994 178.242 176.300 -0.088 0.000 1.168 100 M CA 1.441 56.707 55.300 -0.057 0.000 1.194 100 M CB -0.996 31.595 32.600 -0.016 0.000 1.311 100 M HN 0.481 nan 8.290 nan 0.000 0.489 101 E N 0.537 120.619 120.200 -0.197 0.000 2.107 101 E HA -0.066 4.284 4.350 0.001 0.000 0.191 101 E C 1.980 178.500 176.600 -0.135 0.000 0.982 101 E CA 0.946 57.212 56.400 -0.223 0.000 0.809 101 E CB -0.153 29.189 29.700 -0.597 0.000 0.756 101 E HN 0.145 nan 8.360 nan 0.000 0.459 102 V N 1.368 121.203 119.914 -0.132 0.000 2.255 102 V HA -0.205 3.916 4.120 0.001 0.000 0.247 102 V C -0.774 175.297 176.094 -0.040 0.000 1.051 102 V CA 2.469 64.724 62.300 -0.074 0.000 1.018 102 V CB -1.342 30.439 31.823 -0.070 0.000 0.641 102 V HN 0.305 nan 8.190 nan 0.000 0.445 103 P HA -0.118 nan 4.420 nan 0.000 0.217 103 P C 1.739 179.026 177.300 -0.022 0.000 1.151 103 P CA 1.229 64.315 63.100 -0.023 0.000 0.828 103 P CB -0.117 31.570 31.700 -0.022 0.000 0.788 104 R N -0.202 120.285 120.500 -0.022 0.000 2.070 104 R HA -0.137 4.203 4.340 0.001 0.000 0.233 104 R C 2.076 178.374 176.300 -0.002 0.000 1.137 104 R CA 1.437 57.532 56.100 -0.008 0.000 0.945 104 R CB -1.119 29.185 30.300 0.007 0.000 0.845 104 R HN 0.094 nan 8.270 nan 0.000 0.430 105 L N 0.502 121.724 121.223 -0.001 0.000 2.093 105 L HA -0.001 4.339 4.340 0.001 0.000 0.208 105 L C 2.215 179.083 176.870 -0.003 0.000 1.085 105 L CA 2.101 56.946 54.840 0.009 0.000 0.755 105 L CB -0.790 41.281 42.059 0.019 0.000 0.904 105 L HN 0.349 nan 8.230 nan 0.000 0.435 106 G N -0.833 107.960 108.800 -0.010 0.000 2.421 106 G HA2 -0.343 3.618 3.960 0.001 0.000 0.216 106 G HA3 -0.343 3.618 3.960 0.001 0.000 0.216 106 G C 1.673 176.557 174.900 -0.025 0.000 1.171 106 G CA 0.895 45.985 45.100 -0.017 0.000 0.775 106 G HN 0.451 nan 8.290 nan 0.000 0.543 107 K N 0.618 121.004 120.400 -0.023 0.000 2.026 107 K HA -0.116 4.205 4.320 0.001 0.000 0.208 107 K C 2.276 178.861 176.600 -0.024 0.000 1.048 107 K CA 1.744 58.016 56.287 -0.025 0.000 0.929 107 K CB -0.293 32.193 32.500 -0.024 0.000 0.713 107 K HN 0.416 nan 8.250 nan 0.000 0.439 108 E N -0.089 120.099 120.200 -0.019 0.000 2.070 108 E HA -0.245 4.105 4.350 0.001 0.000 0.197 108 E C 1.793 178.372 176.600 -0.035 0.000 1.004 108 E CA 1.373 57.761 56.400 -0.020 0.000 0.805 108 E CB -0.202 29.492 29.700 -0.011 0.000 0.744 108 E HN 0.488 nan 8.360 nan 0.000 0.451 109 A N 0.980 123.771 122.820 -0.047 0.000 1.898 109 A HA -0.034 4.286 4.320 0.001 0.000 0.216 109 A C 2.388 179.931 177.584 -0.069 0.000 1.181 109 A CA 1.653 53.643 52.037 -0.079 0.000 0.620 109 A CB -0.727 18.213 19.000 -0.100 0.000 0.819 109 A HN 0.416 nan 8.150 nan 0.000 0.442 110 A N -0.526 122.262 122.820 -0.052 0.000 1.933 110 A HA -0.013 4.307 4.320 0.001 0.000 0.218 110 A C 2.208 179.780 177.584 -0.019 0.000 1.175 110 A CA 1.790 53.801 52.037 -0.043 0.000 0.628 110 A CB -0.864 18.113 19.000 -0.039 0.000 0.814 110 A HN 0.373 nan 8.150 nan 0.000 0.444 111 V N 0.145 120.049 119.914 -0.016 0.000 2.343 111 V HA -0.263 3.858 4.120 0.001 0.000 0.247 111 V C 2.458 178.553 176.094 0.002 0.000 1.051 111 V CA 2.290 64.589 62.300 -0.001 0.000 1.036 111 V CB -0.600 31.219 31.823 -0.007 0.000 0.654 111 V HN 0.541 nan 8.190 nan 0.000 0.451 112 K N 0.128 120.518 120.400 -0.018 0.000 2.057 112 K HA -0.131 4.189 4.320 0.001 0.000 0.207 112 K C 2.317 178.913 176.600 -0.006 0.000 1.049 112 K CA 1.479 57.754 56.287 -0.020 0.000 0.931 112 K CB -0.398 32.073 32.500 -0.049 0.000 0.714 112 K HN 0.476 nan 8.250 nan 0.000 0.440 113 A N 1.633 124.443 122.820 -0.017 0.000 1.877 113 A HA -0.140 4.181 4.320 0.001 0.000 0.216 113 A C 2.121 179.753 177.584 0.080 0.000 1.186 113 A CA 1.258 53.292 52.037 -0.005 0.000 0.620 113 A CB -0.578 18.389 19.000 -0.054 0.000 0.822 113 A HN 0.169 nan 8.150 nan 0.000 0.443 114 I N -0.581 120.053 120.570 0.106 0.000 2.286 114 I HA -0.237 3.934 4.170 0.001 0.000 0.248 114 I C 2.580 178.813 176.117 0.194 0.000 1.115 114 I CA 1.526 62.973 61.300 0.245 0.000 1.392 114 I CB -0.231 37.883 38.000 0.190 0.000 1.065 114 I HN 0.339 nan 8.210 nan 0.000 0.418 115 K N 1.114 121.571 120.400 0.094 0.000 2.097 115 K HA -0.232 4.089 4.320 0.001 0.000 0.205 115 K C 2.001 178.635 176.600 0.058 0.000 1.050 115 K CA 1.483 57.800 56.287 0.051 0.000 0.938 115 K CB -0.033 32.479 32.500 0.020 0.000 0.718 115 K HN 0.359 nan 8.250 nan 0.000 0.442 116 E N -0.460 119.786 120.200 0.077 0.000 2.047 116 E HA -0.206 4.145 4.350 0.001 0.000 0.191 116 E C 1.806 178.490 176.600 0.139 0.000 0.987 116 E CA 1.010 57.454 56.400 0.074 0.000 0.799 116 E CB -0.308 29.424 29.700 0.053 0.000 0.752 116 E HN 0.374 nan 8.360 nan 0.000 0.449 117 W N 0.928 122.209 121.300 -0.033 0.000 2.321 117 W HA -0.163 4.498 4.660 0.001 0.000 0.306 117 W C 1.567 178.071 176.519 -0.025 0.000 1.217 117 W CA 2.853 60.181 57.345 -0.028 0.000 1.257 117 W CB -0.623 28.821 29.460 -0.026 0.000 1.145 117 W HN 0.376 nan 8.180 nan 0.000 0.509 118 G N -0.754 108.005 108.800 -0.067 0.000 2.205 118 G HA2 -0.272 3.689 3.960 0.001 0.000 0.261 118 G HA3 -0.272 3.689 3.960 0.001 0.000 0.261 118 G C 0.496 175.144 174.900 -0.421 0.000 0.980 118 G CA 0.480 45.453 45.100 -0.212 0.000 0.632 118 G HN 0.402 nan 8.290 nan 0.000 0.533 119 Q N 0.428 119.700 119.800 -0.881 0.000 2.193 119 Q HA 0.480 4.820 4.340 0.001 0.000 0.246 119 Q C -2.408 173.187 176.000 -0.675 0.000 0.959 119 Q CA -1.806 53.397 55.803 -1.000 0.000 0.904 119 Q CB 0.771 28.424 28.738 -1.808 0.000 1.238 119 Q HN 0.184 nan 8.270 nan 0.000 0.469 120 P HA -0.030 nan 4.420 nan 0.000 0.264 120 P C 0.407 177.662 177.300 -0.076 0.000 1.193 120 P CA 0.224 63.214 63.100 -0.183 0.000 0.763 120 P CB 0.362 31.989 31.700 -0.123 0.000 0.810 121 K N 1.580 121.994 120.400 0.023 0.000 2.281 121 K HA -0.143 4.178 4.320 0.001 0.000 0.203 121 K C 1.415 178.075 176.600 0.099 0.000 1.046 121 K CA 1.820 58.187 56.287 0.134 0.000 0.938 121 K CB -0.577 31.967 32.500 0.074 0.000 0.737 121 K HN 0.406 nan 8.250 nan 0.000 0.458 122 S N 0.782 116.503 115.700 0.035 0.000 2.474 122 S HA -0.017 4.454 4.470 0.001 0.000 0.235 122 S C 1.484 176.121 174.600 0.062 0.000 0.997 122 S CA 0.428 58.635 58.200 0.012 0.000 0.949 122 S CB -0.014 63.185 63.200 -0.002 0.000 0.766 122 S HN 0.200 nan 8.310 nan 0.000 0.517 123 K N 0.943 121.417 120.400 0.124 0.000 2.487 123 K HA 0.343 4.664 4.320 0.001 0.000 0.192 123 K C 0.271 177.044 176.600 0.288 0.000 1.027 123 K CA -0.094 56.315 56.287 0.202 0.000 1.054 123 K CB -0.356 32.265 32.500 0.203 0.000 0.824 123 K HN 0.527 nan 8.250 nan 0.000 0.510 124 I N 2.106 122.819 120.570 0.238 0.000 2.452 124 I HA -0.072 4.098 4.170 0.001 0.000 0.287 124 I C 1.600 177.769 176.117 0.086 0.000 1.079 124 I CA 0.141 61.524 61.300 0.138 0.000 1.387 124 I CB 1.171 39.214 38.000 0.072 0.000 1.404 124 I HN 0.103 nan 8.210 nan 0.000 0.522 125 T N 1.194 115.826 114.554 0.131 0.000 3.023 125 T HA 0.169 4.520 4.350 0.001 0.000 0.249 125 T C 0.416 175.102 174.700 -0.023 0.000 1.050 125 T CA 0.264 62.440 62.100 0.126 0.000 1.088 125 T CB 0.050 69.084 68.868 0.275 0.000 0.946 125 T HN 0.519 nan 8.240 nan 0.000 0.480 126 H N -0.092 118.964 119.070 -0.023 0.000 2.821 126 H HA 0.787 5.344 4.556 0.001 0.000 0.373 126 H C -1.545 173.747 175.328 -0.060 0.000 1.165 126 H CA -1.193 54.834 56.048 -0.035 0.000 1.154 126 H CB 1.957 31.693 29.762 -0.042 0.000 1.765 126 H HN 0.199 nan 8.280 nan 0.000 0.549 127 L N 2.356 123.606 121.223 0.045 0.000 2.476 127 L HA 0.564 4.905 4.340 0.001 0.000 0.269 127 L C -1.741 175.112 176.870 -0.028 0.000 0.965 127 L CA -0.232 54.601 54.840 -0.011 0.000 0.845 127 L CB 1.013 43.054 42.059 -0.029 0.000 1.259 127 L HN 0.634 nan 8.230 nan 0.000 0.403 128 I N 5.751 126.287 120.570 -0.057 0.000 2.362 128 I HA 0.549 4.719 4.170 0.001 0.000 0.289 128 I C -0.862 175.191 176.117 -0.107 0.000 0.994 128 I CA -0.850 60.392 61.300 -0.097 0.000 1.158 128 I CB 1.907 39.839 38.000 -0.114 0.000 1.315 128 I HN 0.289 nan 8.210 nan 0.000 0.451 129 V N 5.840 125.676 119.914 -0.128 0.000 2.444 129 V HA 0.330 4.451 4.120 0.001 0.000 0.294 129 V C -0.572 175.418 176.094 -0.173 0.000 1.022 129 V CA -0.578 61.669 62.300 -0.088 0.000 0.850 129 V CB 1.859 33.690 31.823 0.013 0.000 0.992 129 V HN 0.892 nan 8.190 nan 0.000 0.426 130 C N 4.620 123.842 119.300 -0.130 0.000 2.417 130 C HA 0.909 5.370 4.460 0.001 0.000 0.324 130 C C 0.042 175.028 174.990 -0.008 0.000 1.240 130 C CA 0.025 58.944 59.018 -0.164 0.000 1.632 130 C CB 0.959 28.571 27.740 -0.213 0.000 2.241 130 C HN 0.963 nan 8.230 nan 0.000 0.499 131 S N 2.639 118.406 115.700 0.113 0.000 2.550 131 S HA 0.432 4.902 4.470 0.001 0.000 0.270 131 S C 0.771 175.431 174.600 0.101 0.000 1.145 131 S CA -0.132 58.131 58.200 0.106 0.000 0.852 131 S CB 1.859 65.143 63.200 0.139 0.000 1.119 131 S HN 0.845 nan 8.310 nan 0.000 0.465 132 T N 2.103 116.651 114.554 -0.011 0.000 2.759 132 T HA 0.028 4.378 4.350 0.001 0.000 0.269 132 T C 0.887 175.592 174.700 0.008 0.000 1.042 132 T CA 1.954 64.026 62.100 -0.048 0.000 1.140 132 T CB -0.386 68.403 68.868 -0.131 0.000 0.864 132 T HN 0.926 nan 8.240 nan 0.000 0.455 133 T N -1.977 112.575 114.554 -0.004 0.000 2.816 133 T HA 0.581 4.932 4.350 0.001 0.000 0.299 133 T C -1.041 173.552 174.700 -0.177 0.000 1.230 133 T CA -0.829 61.242 62.100 -0.049 0.000 1.007 133 T CB 2.422 71.246 68.868 -0.072 0.000 1.289 133 T HN -0.126 nan 8.240 nan 0.000 0.508 134 T N 1.672 116.009 114.554 -0.362 0.000 2.916 134 T HA 0.607 4.958 4.350 0.001 0.000 0.298 134 T C -1.778 172.731 174.700 -0.318 0.000 1.031 134 T CA -1.640 60.138 62.100 -0.538 0.000 0.993 134 T CB 1.736 69.824 68.868 -1.299 0.000 1.045 134 T HN 0.580 nan 8.240 nan 0.000 0.454 135 P HA 0.164 nan 4.420 nan 0.000 0.220 135 P C -0.225 177.002 177.300 -0.122 0.000 1.152 135 P CA 0.823 63.840 63.100 -0.139 0.000 0.812 135 P CB 0.557 32.195 31.700 -0.104 0.000 0.792 136 D N -0.759 119.557 120.400 -0.139 0.000 2.801 136 D HA 0.505 5.146 4.640 0.001 0.000 0.277 136 D C -0.560 175.674 176.300 -0.110 0.000 1.125 136 D CA -0.441 53.498 54.000 -0.102 0.000 1.102 136 D CB 0.945 41.701 40.800 -0.073 0.000 1.400 136 D HN -0.148 nan 8.370 nan 0.000 0.601 137 L N 0.941 122.113 121.223 -0.085 0.000 2.409 137 L HA 0.387 4.728 4.340 0.001 0.000 0.272 137 L C -2.338 174.463 176.870 -0.115 0.000 0.980 137 L CA -1.192 53.599 54.840 -0.083 0.000 0.826 137 L CB 1.454 43.475 42.059 -0.063 0.000 1.268 137 L HN 0.113 nan 8.230 nan 0.000 0.407 138 P HA 0.325 nan 4.420 nan 0.000 0.270 138 P C 0.131 177.411 177.300 -0.035 0.000 1.223 138 P CA -0.412 62.601 63.100 -0.145 0.000 0.785 138 P CB 0.519 31.978 31.700 -0.402 0.000 0.923 139 G N -0.185 108.638 108.800 0.038 0.000 2.616 139 G HA2 0.340 4.300 3.960 0.001 0.000 0.268 139 G HA3 0.340 4.300 3.960 0.001 0.000 0.268 139 G C 1.009 175.976 174.900 0.111 0.000 1.213 139 G CA -0.105 45.000 45.100 0.008 0.000 0.926 139 G HN 0.541 nan 8.290 nan 0.000 0.523 140 A N -0.145 122.705 122.820 0.051 0.000 2.076 140 A HA -0.114 4.207 4.320 0.001 0.000 0.220 140 A C 2.007 179.696 177.584 0.175 0.000 1.160 140 A CA 2.153 54.258 52.037 0.113 0.000 0.653 140 A CB -0.463 18.589 19.000 0.086 0.000 0.801 140 A HN 0.753 nan 8.150 nan 0.000 0.455 141 D N -1.292 119.263 120.400 0.259 0.000 2.117 141 D HA -0.252 4.389 4.640 0.001 0.000 0.198 141 D C 1.819 178.191 176.300 0.120 0.000 0.982 141 D CA 1.601 55.692 54.000 0.152 0.000 0.828 141 D CB -0.765 40.114 40.800 0.133 0.000 0.967 141 D HN 0.604 nan 8.370 nan 0.000 0.464 142 Y N 1.699 122.028 120.300 0.048 0.000 2.145 142 Y HA -0.217 4.334 4.550 0.001 0.000 0.286 142 Y C 2.538 178.442 175.900 0.006 0.000 1.145 142 Y CA 1.896 60.008 58.100 0.019 0.000 1.148 142 Y CB -0.229 38.241 38.460 0.017 0.000 0.981 142 Y HN -0.187 nan 8.280 nan 0.000 0.507 143 Q N 0.402 120.230 119.800 0.047 0.000 2.124 143 Q HA -0.192 4.149 4.340 0.001 0.000 0.202 143 Q C 2.491 178.418 176.000 -0.120 0.000 0.977 143 Q CA 1.599 57.361 55.803 -0.068 0.000 0.850 143 Q CB -0.660 28.103 28.738 0.041 0.000 0.901 143 Q HN 0.594 nan 8.270 nan 0.000 0.429 144 L N 0.316 121.499 121.223 -0.067 0.000 2.093 144 L HA -0.153 4.188 4.340 0.001 0.000 0.208 144 L C 2.038 178.845 176.870 -0.105 0.000 1.085 144 L CA 1.255 56.056 54.840 -0.065 0.000 0.755 144 L CB -0.276 41.766 42.059 -0.029 0.000 0.904 144 L HN 0.236 nan 8.230 nan 0.000 0.435 145 T N -0.848 113.620 114.554 -0.143 0.000 2.788 145 T HA -0.205 4.146 4.350 0.001 0.000 0.268 145 T C 1.934 176.511 174.700 -0.204 0.000 1.044 145 T CA 0.979 62.982 62.100 -0.162 0.000 1.139 145 T CB -0.082 68.684 68.868 -0.170 0.000 0.867 145 T HN 0.166 nan 8.240 nan 0.000 0.454 146 K N 1.177 121.394 120.400 -0.305 0.000 2.002 146 K HA 0.008 4.329 4.320 0.001 0.000 0.209 146 K C 2.298 178.805 176.600 -0.154 0.000 1.048 146 K CA 1.141 57.261 56.287 -0.277 0.000 0.930 146 K CB -0.562 31.713 32.500 -0.375 0.000 0.714 146 K HN 0.342 nan 8.250 nan 0.000 0.438 147 L N 0.766 121.913 121.223 -0.126 0.000 2.042 147 L HA -0.182 4.159 4.340 0.001 0.000 0.210 147 L C 2.544 179.375 176.870 -0.064 0.000 1.076 147 L CA 1.007 55.801 54.840 -0.077 0.000 0.749 147 L CB -0.304 41.719 42.059 -0.059 0.000 0.893 147 L HN 0.190 nan 8.230 nan 0.000 0.432 148 L N -0.459 120.722 121.223 -0.070 0.000 2.395 148 L HA 0.011 4.352 4.340 0.001 0.000 0.218 148 L C 1.329 178.166 176.870 -0.056 0.000 1.130 148 L CA 0.628 55.436 54.840 -0.054 0.000 0.826 148 L CB -0.445 41.584 42.059 -0.050 0.000 0.941 148 L HN 0.543 nan 8.230 nan 0.000 0.451 149 G N 0.723 109.477 108.800 -0.076 0.000 2.221 149 G HA2 -0.276 3.684 3.960 0.001 0.000 0.265 149 G HA3 -0.276 3.684 3.960 0.001 0.000 0.265 149 G C 0.164 175.016 174.900 -0.080 0.000 1.041 149 G CA 0.020 45.076 45.100 -0.073 0.000 0.807 149 G HN 0.240 nan 8.290 nan 0.000 0.502 150 L N -1.223 119.943 121.223 -0.095 0.000 2.475 150 L HA 0.543 4.883 4.340 0.001 0.000 0.253 150 L C 1.463 178.232 176.870 -0.169 0.000 1.198 150 L CA -1.199 53.575 54.840 -0.110 0.000 0.814 150 L CB 0.297 42.295 42.059 -0.101 0.000 1.134 150 L HN 0.035 nan 8.230 nan 0.000 0.478 151 R N 2.078 122.425 120.500 -0.256 0.000 2.585 151 R HA 0.028 4.369 4.340 0.001 0.000 0.275 151 R C -1.469 174.573 176.300 -0.431 0.000 1.018 151 R CA -1.611 54.215 56.100 -0.457 0.000 1.072 151 R CB -0.008 29.782 30.300 -0.850 0.000 0.953 151 R HN 0.309 nan 8.270 nan 0.000 0.419 152 P HA -0.170 nan 4.420 nan 0.000 0.221 152 P C 0.066 177.333 177.300 -0.055 0.000 1.145 152 P CA 1.406 64.437 63.100 -0.114 0.000 0.795 152 P CB -0.089 31.614 31.700 0.005 0.000 0.775 153 Y N -1.872 118.420 120.300 -0.013 0.000 2.583 153 Y HA 0.444 4.995 4.550 0.001 0.000 0.294 153 Y C 0.672 176.539 175.900 -0.056 0.000 1.170 153 Y CA -1.487 56.597 58.100 -0.027 0.000 1.265 153 Y CB -1.092 37.353 38.460 -0.024 0.000 1.119 153 Y HN -0.308 nan 8.280 nan 0.000 0.522 154 V N 2.682 122.519 119.914 -0.128 0.000 2.585 154 V HA 0.089 4.210 4.120 0.001 0.000 0.296 154 V C 0.085 176.126 176.094 -0.088 0.000 1.035 154 V CA -0.710 61.522 62.300 -0.113 0.000 1.084 154 V CB 0.443 32.192 31.823 -0.123 0.000 0.953 154 V HN 0.454 nan 8.190 nan 0.000 0.483 155 K N 7.179 127.468 120.400 -0.184 0.000 2.349 155 K HA 0.374 4.694 4.320 0.001 0.000 0.289 155 K C -0.200 176.351 176.600 -0.082 0.000 1.064 155 K CA 0.075 56.261 56.287 -0.170 0.000 0.947 155 K CB 0.592 32.877 32.500 -0.358 0.000 1.007 155 K HN 0.652 nan 8.250 nan 0.000 0.478 156 R N 1.660 122.144 120.500 -0.026 0.000 2.604 156 R HA 0.534 4.875 4.340 0.001 0.000 0.287 156 R C -0.916 175.381 176.300 -0.005 0.000 0.970 156 R CA -0.881 55.217 56.100 -0.004 0.000 0.946 156 R CB 1.669 31.984 30.300 0.026 0.000 1.127 156 R HN 0.235 nan 8.270 nan 0.000 0.473 157 V N 1.328 121.224 119.914 -0.031 0.000 2.567 157 V HA 0.434 4.554 4.120 0.001 0.000 0.298 157 V C -0.069 175.923 176.094 -0.170 0.000 1.047 157 V CA -0.936 61.318 62.300 -0.077 0.000 0.880 157 V CB 2.007 33.781 31.823 -0.081 0.000 1.009 157 V HN 0.966 nan 8.190 nan 0.000 0.429 158 G N 2.817 111.469 108.800 -0.246 0.000 2.343 158 G HA2 0.584 4.545 3.960 0.001 0.000 0.319 158 G HA3 0.584 4.545 3.960 0.001 0.000 0.319 158 G C -0.887 173.397 174.900 -1.027 0.000 1.126 158 G CA -0.474 44.230 45.100 -0.661 0.000 0.889 158 G HN 0.562 nan 8.290 nan 0.000 0.457 159 V N 3.282 122.476 119.914 -1.200 0.000 2.284 159 V HA 0.417 4.538 4.120 0.001 0.000 0.274 159 V C -0.938 174.701 176.094 -0.759 0.000 1.023 159 V CA -0.565 61.209 62.300 -0.876 0.000 0.808 159 V CB -0.301 31.113 31.823 -0.682 0.000 1.035 159 V HN 0.514 nan 8.190 nan 0.000 0.445 160 F N 1.133 121.113 119.950 0.050 0.000 2.538 160 F HA 0.527 5.055 4.527 0.001 0.000 0.325 160 F C 0.988 176.899 175.800 0.185 0.000 1.066 160 F CA -1.510 56.538 58.000 0.080 0.000 0.946 160 F CB 1.327 40.345 39.000 0.031 0.000 1.199 160 F HN 0.381 nan 8.300 nan 0.000 0.473 161 Q N 0.436 120.387 119.800 0.252 0.000 2.435 161 Q HA -0.254 4.086 4.340 0.001 0.000 0.286 161 Q C 0.682 176.688 176.000 0.010 0.000 1.229 161 Q CA 0.762 56.620 55.803 0.093 0.000 0.884 161 Q CB -1.146 27.636 28.738 0.072 0.000 1.245 161 Q HN 0.773 nan 8.270 nan 0.000 0.488 162 H N -1.912 117.071 119.070 -0.145 0.000 2.406 162 H HA 0.248 4.804 4.556 0.001 0.000 0.304 162 H C 1.464 176.443 175.328 -0.581 0.000 1.042 162 H CA 1.066 56.947 56.048 -0.279 0.000 1.360 162 H CB 0.901 30.444 29.762 -0.365 0.000 1.448 162 H HN 0.511 nan 8.280 nan 0.000 0.553 163 G N -0.339 108.204 108.800 -0.428 0.000 2.342 163 G HA2 -0.223 3.737 3.960 0.001 0.000 0.220 163 G HA3 -0.223 3.737 3.960 0.001 0.000 0.220 163 G C 0.723 175.301 174.900 -0.537 0.000 1.243 163 G CA -0.178 44.656 45.100 -0.444 0.000 1.083 163 G HN 0.335 nan 8.290 nan 0.000 0.500 164 C N 0.773 119.833 119.300 -0.400 0.000 2.422 164 C HA 0.130 4.590 4.460 0.001 0.000 0.286 164 C C 2.406 177.091 174.990 -0.509 0.000 1.412 164 C CA 1.800 60.552 59.018 -0.444 0.000 1.786 164 C CB -2.137 25.414 27.740 -0.314 0.000 1.835 164 C HN 0.586 nan 8.230 nan 0.000 0.533 165 F N 0.324 120.151 119.950 -0.204 0.000 2.765 165 F HA 0.470 4.997 4.527 0.001 0.000 0.302 165 F C 1.842 177.558 175.800 -0.139 0.000 1.111 165 F CA 0.215 58.110 58.000 -0.175 0.000 1.359 165 F CB -1.060 37.906 39.000 -0.056 0.000 1.097 165 F HN -0.014 nan 8.300 nan 0.000 0.577 166 A N 1.249 123.786 122.820 -0.470 0.000 2.225 166 A HA 0.138 4.458 4.320 0.001 0.000 0.215 166 A C 2.375 179.862 177.584 -0.161 0.000 1.164 166 A CA 1.135 52.996 52.037 -0.294 0.000 0.710 166 A CB -1.574 17.182 19.000 -0.407 0.000 0.780 166 A HN 0.526 nan 8.150 nan 0.000 0.473 167 G N -0.409 108.310 108.800 -0.134 0.000 2.422 167 G HA2 0.075 4.036 3.960 0.001 0.000 0.218 167 G HA3 0.075 4.036 3.960 0.001 0.000 0.218 167 G C 1.403 176.259 174.900 -0.075 0.000 1.140 167 G CA 1.055 46.100 45.100 -0.092 0.000 0.775 167 G HN 0.605 nan 8.290 nan 0.000 0.545 168 G N 0.175 108.948 108.800 -0.046 0.000 2.408 168 G HA2 -0.052 3.909 3.960 0.001 0.000 0.215 168 G HA3 -0.052 3.909 3.960 0.001 0.000 0.215 168 G C 1.808 176.682 174.900 -0.043 0.000 1.156 168 G CA 1.554 46.625 45.100 -0.048 0.000 0.793 168 G HN 0.344 nan 8.290 nan 0.000 0.535 169 T N 1.403 115.963 114.554 0.010 0.000 2.684 169 T HA -0.181 4.170 4.350 0.001 0.000 0.267 169 T C 2.702 177.342 174.700 -0.099 0.000 1.036 169 T CA 2.010 64.103 62.100 -0.011 0.000 1.148 169 T CB -0.522 68.360 68.868 0.023 0.000 0.863 169 T HN 0.328 nan 8.240 nan 0.000 0.436 170 V N 0.118 119.954 119.914 -0.129 0.000 2.515 170 V HA 0.001 4.122 4.120 0.001 0.000 0.250 170 V C 2.244 178.266 176.094 -0.120 0.000 1.058 170 V CA 1.348 63.562 62.300 -0.143 0.000 1.064 170 V CB -1.101 30.633 31.823 -0.149 0.000 0.675 170 V HN 0.419 nan 8.190 nan 0.000 0.461 171 L N -0.053 121.105 121.223 -0.109 0.000 2.109 171 L HA -0.018 4.323 4.340 0.001 0.000 0.207 171 L C 2.976 179.779 176.870 -0.111 0.000 1.086 171 L CA 1.991 56.768 54.840 -0.105 0.000 0.760 171 L CB -0.500 41.497 42.059 -0.103 0.000 0.910 171 L HN 0.323 nan 8.230 nan 0.000 0.437 172 R N 0.480 120.910 120.500 -0.117 0.000 2.075 172 R HA -0.136 4.205 4.340 0.001 0.000 0.232 172 R C 2.264 178.493 176.300 -0.118 0.000 1.126 172 R CA 1.220 57.241 56.100 -0.131 0.000 0.963 172 R CB -0.131 30.087 30.300 -0.136 0.000 0.858 172 R HN 0.269 nan 8.270 nan 0.000 0.435 173 L N 0.219 121.375 121.223 -0.111 0.000 2.005 173 L HA -0.077 4.263 4.340 0.001 0.000 0.207 173 L C 2.726 179.530 176.870 -0.108 0.000 1.072 173 L CA 1.304 56.081 54.840 -0.106 0.000 0.744 173 L CB -0.594 41.396 42.059 -0.115 0.000 0.895 173 L HN 0.345 nan 8.230 nan 0.000 0.433 174 A N -0.005 122.746 122.820 -0.114 0.000 1.940 174 A HA -0.283 4.037 4.320 0.001 0.000 0.219 174 A C 2.362 179.873 177.584 -0.123 0.000 1.176 174 A CA 2.097 54.061 52.037 -0.123 0.000 0.631 174 A CB -0.515 18.414 19.000 -0.119 0.000 0.814 174 A HN 0.353 nan 8.150 nan 0.000 0.446 175 K N -0.475 119.860 120.400 -0.108 0.000 2.009 175 K HA -0.233 4.087 4.320 0.001 0.000 0.210 175 K C 1.379 177.922 176.600 -0.096 0.000 1.049 175 K CA 1.938 58.169 56.287 -0.094 0.000 0.929 175 K CB -0.261 32.185 32.500 -0.091 0.000 0.714 175 K HN 0.415 nan 8.250 nan 0.000 0.440 176 D N 0.742 121.083 120.400 -0.099 0.000 2.144 176 D HA -0.124 4.516 4.640 0.001 0.000 0.200 176 D C 2.038 178.274 176.300 -0.106 0.000 0.978 176 D CA 0.861 54.807 54.000 -0.089 0.000 0.833 176 D CB -0.058 40.694 40.800 -0.079 0.000 0.961 176 D HN 0.264 nan 8.370 nan 0.000 0.470 177 L N 0.616 121.755 121.223 -0.141 0.000 2.046 177 L HA -0.119 4.222 4.340 0.001 0.000 0.208 177 L C 2.537 179.227 176.870 -0.300 0.000 1.077 177 L CA 1.244 55.946 54.840 -0.230 0.000 0.747 177 L CB -0.601 41.279 42.059 -0.298 0.000 0.896 177 L HN -0.014 nan 8.230 nan 0.000 0.432 178 A N -0.029 122.648 122.820 -0.239 0.000 1.897 178 A HA -0.154 4.167 4.320 0.001 0.000 0.215 178 A C 2.131 179.648 177.584 -0.111 0.000 1.181 178 A CA 1.129 53.052 52.037 -0.190 0.000 0.620 178 A CB -0.327 18.584 19.000 -0.148 0.000 0.821 178 A HN 0.411 nan 8.150 nan 0.000 0.443 179 E N -0.556 119.591 120.200 -0.087 0.000 2.204 179 E HA -0.155 4.196 4.350 0.001 0.000 0.194 179 E C 1.386 177.961 176.600 -0.042 0.000 0.989 179 E CA 1.057 57.426 56.400 -0.051 0.000 0.824 179 E CB -0.112 29.563 29.700 -0.041 0.000 0.756 179 E HN 0.591 nan 8.360 nan 0.000 0.477 180 N N 0.426 119.095 118.700 -0.052 0.000 2.336 180 N HA -0.006 4.735 4.740 0.001 0.000 0.189 180 N C -0.810 174.688 175.510 -0.019 0.000 1.113 180 N CA 0.173 53.204 53.050 -0.031 0.000 0.858 180 N CB 0.468 38.937 38.487 -0.030 0.000 0.970 180 N HN -0.013 nan 8.380 nan 0.000 0.471 181 N N 0.817 119.497 118.700 -0.033 0.000 2.504 181 N HA 0.042 4.783 4.740 0.001 0.000 0.280 181 N C -1.274 174.240 175.510 0.007 0.000 1.052 181 N CA -0.444 52.606 53.050 -0.000 0.000 0.887 181 N CB 1.959 40.459 38.487 0.021 0.000 1.323 181 N HN 0.116 nan 8.380 nan 0.000 0.509 182 K N 0.794 121.207 120.400 0.022 0.000 2.472 182 K HA 0.050 4.371 4.320 0.001 0.000 0.280 182 K C 1.050 177.676 176.600 0.044 0.000 1.028 182 K CA 1.134 57.437 56.287 0.026 0.000 1.045 182 K CB 0.070 32.586 32.500 0.026 0.000 0.902 182 K HN 0.786 nan 8.250 nan 0.000 0.478 183 G N 2.111 110.938 108.800 0.045 0.000 2.179 183 G HA2 -0.328 3.633 3.960 0.001 0.000 0.260 183 G HA3 -0.328 3.633 3.960 0.001 0.000 0.260 183 G C 0.162 175.114 174.900 0.086 0.000 0.977 183 G CA 0.221 45.361 45.100 0.068 0.000 0.641 183 G HN 0.949 nan 8.290 nan 0.000 0.533 184 A N 0.299 123.155 122.820 0.060 0.000 2.477 184 A HA 0.641 4.962 4.320 0.001 0.000 0.246 184 A C 0.639 178.231 177.584 0.014 0.000 1.078 184 A CA 0.340 52.412 52.037 0.060 0.000 0.770 184 A CB 0.290 19.236 19.000 -0.089 0.000 1.011 184 A HN 0.346 nan 8.150 nan 0.000 0.494 185 R N 2.349 122.884 120.500 0.058 0.000 2.422 185 R HA 0.374 4.714 4.340 0.001 0.000 0.307 185 R C -1.450 174.806 176.300 -0.074 0.000 1.004 185 R CA -0.526 55.545 56.100 -0.047 0.000 0.882 185 R CB 1.292 31.604 30.300 0.020 0.000 1.164 185 R HN 0.450 nan 8.270 nan 0.000 0.489 186 V N 4.766 124.590 119.914 -0.150 0.000 2.364 186 V HA 0.242 4.363 4.120 0.001 0.000 0.272 186 V C 0.215 176.202 176.094 -0.178 0.000 1.036 186 V CA -0.863 61.367 62.300 -0.116 0.000 0.880 186 V CB 1.277 33.015 31.823 -0.143 0.000 0.991 186 V HN 0.446 nan 8.190 nan 0.000 0.460 187 L N 7.648 128.787 121.223 -0.140 0.000 2.276 187 L HA 0.576 4.916 4.340 0.001 0.000 0.286 187 L C -0.268 176.533 176.870 -0.115 0.000 1.061 187 L CA 0.421 55.167 54.840 -0.156 0.000 0.807 187 L CB 1.319 43.307 42.059 -0.118 0.000 1.177 187 L HN 0.438 nan 8.230 nan 0.000 0.429 188 V N 5.931 125.771 119.914 -0.124 0.000 2.448 188 V HA 0.613 4.733 4.120 0.001 0.000 0.295 188 V C -0.494 175.541 176.094 -0.098 0.000 1.025 188 V CA -0.655 61.580 62.300 -0.108 0.000 0.859 188 V CB 1.768 33.523 31.823 -0.113 0.000 0.988 188 V HN 0.537 nan 8.190 nan 0.000 0.431 189 V N 3.492 123.354 119.914 -0.086 0.000 2.525 189 V HA 0.420 4.541 4.120 0.001 0.000 0.299 189 V C -0.446 175.612 176.094 -0.061 0.000 1.034 189 V CA -0.424 61.835 62.300 -0.069 0.000 0.863 189 V CB 1.869 33.661 31.823 -0.051 0.000 0.999 189 V HN 0.972 nan 8.190 nan 0.000 0.423 190 C N 3.157 122.428 119.300 -0.048 0.000 2.351 190 C HA 0.801 5.262 4.460 0.001 0.000 0.326 190 C C 0.472 175.459 174.990 -0.005 0.000 1.272 190 C CA -0.360 58.635 59.018 -0.037 0.000 1.650 190 C CB 1.178 28.897 27.740 -0.035 0.000 2.257 190 C HN 0.881 nan 8.230 nan 0.000 0.505 191 S N 2.948 118.646 115.700 -0.003 0.000 2.750 191 S HA 0.440 4.910 4.470 0.001 0.000 0.276 191 S C -1.287 173.308 174.600 -0.008 0.000 1.165 191 S CA -0.351 57.853 58.200 0.006 0.000 1.047 191 S CB 0.335 63.536 63.200 0.002 0.000 1.056 191 S HN 0.757 nan 8.310 nan 0.000 0.481 192 E N 2.999 123.192 120.200 -0.011 0.000 2.199 192 E HA 0.516 4.866 4.350 0.001 0.000 0.265 192 E C -1.083 175.505 176.600 -0.021 0.000 0.882 192 E CA -0.710 55.668 56.400 -0.037 0.000 0.759 192 E CB 2.076 31.738 29.700 -0.064 0.000 1.148 192 E HN 0.391 nan 8.360 nan 0.000 0.412 193 V N 2.012 121.905 119.914 -0.034 0.000 2.525 193 V HA 0.135 4.256 4.120 0.001 0.000 0.299 193 V C 1.183 177.282 176.094 0.010 0.000 1.034 193 V CA -0.684 61.611 62.300 -0.009 0.000 0.863 193 V CB 1.727 33.502 31.823 -0.081 0.000 0.999 193 V HN 0.844 nan 8.190 nan 0.000 0.423 194 T N 0.536 115.138 114.554 0.081 0.000 3.228 194 T HA -0.028 4.323 4.350 0.001 0.000 0.261 194 T C 1.612 176.415 174.700 0.171 0.000 1.171 194 T CA 0.885 63.064 62.100 0.132 0.000 1.056 194 T CB 0.003 69.014 68.868 0.238 0.000 0.938 194 T HN 0.796 nan 8.240 nan 0.000 0.539 195 A N 0.754 123.649 122.820 0.126 0.000 2.070 195 A HA 0.097 4.417 4.320 0.001 0.000 0.220 195 A C 2.440 180.089 177.584 0.110 0.000 1.159 195 A CA 1.113 53.235 52.037 0.142 0.000 0.656 195 A CB -0.861 18.189 19.000 0.083 0.000 0.800 195 A HN 0.470 nan 8.150 nan 0.000 0.453 196 V N 0.228 120.168 119.914 0.044 0.000 2.591 196 V HA -0.105 4.016 4.120 0.001 0.000 0.249 196 V C 2.420 178.512 176.094 -0.002 0.000 1.053 196 V CA 2.603 64.905 62.300 0.002 0.000 1.068 196 V CB -0.276 31.512 31.823 -0.060 0.000 0.689 196 V HN 0.801 nan 8.190 nan 0.000 0.462 197 T N -3.642 110.908 114.554 -0.006 0.000 3.001 197 T HA 0.197 4.548 4.350 0.001 0.000 0.251 197 T C 0.460 175.303 174.700 0.238 0.000 1.040 197 T CA -0.260 61.768 62.100 -0.121 0.000 0.985 197 T CB -0.312 68.264 68.868 -0.487 0.000 1.011 197 T HN 0.266 nan 8.240 nan 0.000 0.509 198 F N 4.504 124.567 119.950 0.189 0.000 2.538 198 F HA 0.466 4.993 4.527 0.001 0.000 0.371 198 F C 0.565 176.516 175.800 0.251 0.000 1.087 198 F CA -0.527 57.635 58.000 0.270 0.000 1.250 198 F CB 0.479 39.628 39.000 0.249 0.000 1.110 198 F HN 0.335 nan 8.300 nan 0.000 0.570 199 R N 3.830 124.074 120.500 -0.426 0.000 2.741 199 R HA 0.575 4.915 4.340 0.001 0.000 0.276 199 R C -0.648 175.413 176.300 -0.398 0.000 1.028 199 R CA -0.864 55.075 56.100 -0.269 0.000 0.865 199 R CB 0.221 30.495 30.300 -0.042 0.000 1.268 199 R HN 0.813 nan 8.270 nan 0.000 0.475 200 G N 0.802 109.454 108.800 -0.246 0.000 2.699 200 G HA2 0.387 4.348 3.960 0.001 0.000 0.246 200 G HA3 0.387 4.348 3.960 0.001 0.000 0.246 200 G C -2.192 172.579 174.900 -0.215 0.000 1.219 200 G CA -0.958 43.949 45.100 -0.323 0.000 0.866 200 G HN 0.551 nan 8.290 nan 0.000 0.572 201 P HA 0.351 nan 4.420 nan 0.000 0.287 201 P C -0.939 176.103 177.300 -0.430 0.000 1.270 201 P CA -0.417 62.441 63.100 -0.403 0.000 0.844 201 P CB 2.047 33.349 31.700 -0.665 0.000 1.068 202 S N 0.793 116.228 115.700 -0.442 0.000 2.614 202 S HA 0.293 4.764 4.470 0.001 0.000 0.288 202 S C -0.166 174.320 174.600 -0.190 0.000 1.137 202 S CA -0.658 57.242 58.200 -0.500 0.000 0.992 202 S CB 0.287 62.853 63.200 -1.057 0.000 1.026 202 S HN 0.465 nan 8.310 nan 0.000 0.486 203 D N 3.456 123.785 120.400 -0.119 0.000 2.841 203 D HA 0.173 4.814 4.640 0.001 0.000 0.244 203 D C 0.695 176.963 176.300 -0.054 0.000 1.228 203 D CA -0.064 53.906 54.000 -0.050 0.000 0.872 203 D CB -0.112 40.673 40.800 -0.025 0.000 1.082 203 D HN 0.412 nan 8.370 nan 0.000 0.457 204 T N -1.631 112.887 114.554 -0.060 0.000 3.123 204 T HA 0.027 4.378 4.350 0.001 0.000 0.259 204 T C -0.268 174.200 174.700 -0.386 0.000 0.871 204 T CA -0.142 61.855 62.100 -0.171 0.000 0.857 204 T CB 0.061 68.835 68.868 -0.156 0.000 1.267 204 T HN 0.266 nan 8.240 nan 0.000 0.556 205 H N 1.132 120.126 119.070 -0.127 0.000 2.500 205 H HA 0.471 5.028 4.556 0.001 0.000 0.243 205 H C 0.678 175.959 175.328 -0.079 0.000 1.318 205 H CA -0.573 55.427 56.048 -0.080 0.000 1.077 205 H CB -0.116 29.596 29.762 -0.085 0.000 1.748 205 H HN -0.007 nan 8.280 nan 0.000 0.556 206 L N 1.054 122.283 121.223 0.010 0.000 2.265 206 L HA -0.166 4.174 4.340 0.001 0.000 0.215 206 L C 2.113 179.004 176.870 0.036 0.000 1.117 206 L CA 1.449 56.305 54.840 0.026 0.000 0.782 206 L CB -0.281 41.792 42.059 0.023 0.000 0.914 206 L HN 0.605 nan 8.230 nan 0.000 0.441 207 D N -1.836 118.586 120.400 0.036 0.000 2.097 207 D HA -0.196 4.445 4.640 0.001 0.000 0.197 207 D C 2.139 178.451 176.300 0.020 0.000 0.984 207 D CA 1.447 55.478 54.000 0.051 0.000 0.826 207 D CB -0.314 40.540 40.800 0.090 0.000 0.973 207 D HN 0.297 nan 8.370 nan 0.000 0.460 208 S N -0.355 115.323 115.700 -0.036 0.000 2.428 208 S HA -0.073 4.397 4.470 0.001 0.000 0.230 208 S C 2.004 176.492 174.600 -0.186 0.000 1.014 208 S CA 0.076 58.137 58.200 -0.231 0.000 0.957 208 S CB -0.436 62.530 63.200 -0.390 0.000 0.784 208 S HN 0.183 nan 8.310 nan 0.000 0.499 209 L N 1.652 122.833 121.223 -0.069 0.000 2.187 209 L HA 0.062 4.403 4.340 0.001 0.000 0.213 209 L C 2.331 179.234 176.870 0.056 0.000 1.100 209 L CA 1.411 56.234 54.840 -0.027 0.000 0.765 209 L CB -0.740 41.339 42.059 0.033 0.000 0.904 209 L HN 0.305 nan 8.230 nan 0.000 0.437 210 V N -0.522 119.417 119.914 0.042 0.000 2.759 210 V HA -0.104 4.017 4.120 0.001 0.000 0.256 210 V C 2.310 178.334 176.094 -0.116 0.000 1.080 210 V CA 1.547 63.867 62.300 0.034 0.000 1.101 210 V CB -0.595 31.243 31.823 0.025 0.000 0.698 210 V HN 0.597 nan 8.190 nan 0.000 0.477 211 G N -1.009 107.664 108.800 -0.212 0.000 2.408 211 G HA2 -0.218 3.743 3.960 0.001 0.000 0.217 211 G HA3 -0.218 3.743 3.960 0.001 0.000 0.217 211 G C 1.352 175.890 174.900 -0.603 0.000 1.150 211 G CA 0.595 45.232 45.100 -0.770 0.000 0.776 211 G HN 0.528 nan 8.290 nan 0.000 0.542 212 Q N 0.373 120.105 119.800 -0.113 0.000 2.364 212 Q HA 0.094 4.434 4.340 0.001 0.000 0.207 212 Q C 2.472 178.588 176.000 0.193 0.000 0.970 212 Q CA 1.067 56.872 55.803 0.003 0.000 0.888 212 Q CB -0.236 28.337 28.738 -0.276 0.000 0.951 212 Q HN 0.513 nan 8.270 nan 0.000 0.469 213 A N -0.495 122.434 122.820 0.183 0.000 2.220 213 A HA 0.179 4.500 4.320 0.001 0.000 0.211 213 A C 1.818 179.373 177.584 -0.049 0.000 1.176 213 A CA 0.117 52.202 52.037 0.081 0.000 0.834 213 A CB 0.130 19.060 19.000 -0.116 0.000 0.868 213 A HN 0.253 nan 8.150 nan 0.000 0.488 214 L N -1.733 119.428 121.223 -0.103 0.000 2.467 214 L HA 0.297 4.637 4.340 0.001 0.000 0.213 214 L C -0.185 176.789 176.870 0.173 0.000 1.053 214 L CA -0.243 54.584 54.840 -0.021 0.000 0.847 214 L CB -0.248 41.801 42.059 -0.017 0.000 1.075 214 L HN 0.164 nan 8.230 nan 0.000 0.479 215 F N 1.684 121.683 119.950 0.082 0.000 2.504 215 F HA 0.475 5.003 4.527 0.001 0.000 0.369 215 F C 0.966 176.790 175.800 0.041 0.000 1.082 215 F CA -1.026 57.013 58.000 0.064 0.000 1.216 215 F CB -0.240 38.801 39.000 0.069 0.000 1.108 215 F HN -0.156 nan 8.300 nan 0.000 0.554 216 G N 1.969 110.903 108.800 0.223 0.000 2.714 216 G HA2 0.563 4.524 3.960 0.001 0.000 0.292 216 G HA3 0.563 4.524 3.960 0.001 0.000 0.292 216 G C -1.567 173.397 174.900 0.108 0.000 1.308 216 G CA -0.839 44.342 45.100 0.135 0.000 0.964 216 G HN 0.367 nan 8.290 nan 0.000 0.484 217 D N -0.917 119.558 120.400 0.126 0.000 2.228 217 D HA 0.718 5.358 4.640 0.001 0.000 0.247 217 D C 0.384 176.733 176.300 0.082 0.000 0.995 217 D CA 0.201 54.262 54.000 0.102 0.000 0.903 217 D CB 1.842 42.727 40.800 0.141 0.000 1.205 217 D HN 0.818 nan 8.370 nan 0.000 0.459 218 G N -1.117 107.716 108.800 0.054 0.000 2.387 218 G HA2 0.621 4.582 3.960 0.001 0.000 0.294 218 G HA3 0.621 4.582 3.960 0.001 0.000 0.294 218 G C -1.977 173.012 174.900 0.148 0.000 1.509 218 G CA -0.442 44.716 45.100 0.095 0.000 0.806 218 G HN 0.579 nan 8.290 nan 0.000 0.546 219 A N -0.824 122.128 122.820 0.219 0.000 2.449 219 A HA 1.057 5.378 4.320 0.001 0.000 0.302 219 A C -0.226 177.387 177.584 0.049 0.000 1.048 219 A CA 0.119 52.224 52.037 0.113 0.000 0.708 219 A CB 1.686 20.706 19.000 0.032 0.000 1.274 219 A HN 2.464 nan 8.150 nan 0.000 0.410 220 A N 0.722 123.536 122.820 -0.010 0.000 2.393 220 A HA 0.932 5.252 4.320 0.001 0.000 0.306 220 A C -0.275 177.236 177.584 -0.121 0.000 1.050 220 A CA 0.062 51.996 52.037 -0.171 0.000 0.724 220 A CB 1.409 20.327 19.000 -0.136 0.000 1.248 220 A HN 2.459 nan 8.150 nan 0.000 0.424 221 A N 1.789 124.520 122.820 -0.148 0.000 2.435 221 A HA 0.866 5.187 4.320 0.001 0.000 0.304 221 A C -0.962 176.548 177.584 -0.123 0.000 1.064 221 A CA -0.451 51.516 52.037 -0.117 0.000 0.727 221 A CB 0.958 19.897 19.000 -0.100 0.000 1.284 221 A HN 0.965 nan 8.150 nan 0.000 0.415 222 L N 1.507 122.655 121.223 -0.124 0.000 2.327 222 L HA 0.658 4.999 4.340 0.001 0.000 0.258 222 L C -1.037 175.715 176.870 -0.197 0.000 1.024 222 L CA -0.868 53.890 54.840 -0.136 0.000 0.825 222 L CB 1.914 43.905 42.059 -0.113 0.000 1.386 222 L HN 0.451 nan 8.230 nan 0.000 0.417 223 I N 2.022 122.437 120.570 -0.260 0.000 2.418 223 I HA 0.488 4.659 4.170 0.001 0.000 0.287 223 I C -0.613 175.306 176.117 -0.330 0.000 1.008 223 I CA -0.488 60.549 61.300 -0.438 0.000 1.104 223 I CB 2.066 39.574 38.000 -0.821 0.000 1.264 223 I HN 0.199 nan 8.210 nan 0.000 0.438 224 V N 4.866 124.613 119.914 -0.280 0.000 2.604 224 V HA 0.954 5.075 4.120 0.001 0.000 0.305 224 V C 0.243 176.230 176.094 -0.178 0.000 1.043 224 V CA -0.393 61.796 62.300 -0.185 0.000 0.888 224 V CB 2.083 33.822 31.823 -0.140 0.000 0.995 224 V HN 0.965 nan 8.190 nan 0.000 0.429 225 G N 1.966 110.695 108.800 -0.117 0.000 2.673 225 G HA2 0.574 4.535 3.960 0.001 0.000 0.292 225 G HA3 0.574 4.535 3.960 0.001 0.000 0.292 225 G C -1.288 173.590 174.900 -0.036 0.000 1.450 225 G CA -0.434 44.619 45.100 -0.078 0.000 0.837 225 G HN 0.577 nan 8.290 nan 0.000 0.505 226 S N 0.162 115.848 115.700 -0.024 0.000 2.651 226 S HA 0.590 5.061 4.470 0.001 0.000 0.291 226 S C -0.620 173.988 174.600 0.013 0.000 1.141 226 S CA -0.327 57.869 58.200 -0.006 0.000 1.027 226 S CB 1.175 64.367 63.200 -0.012 0.000 1.043 226 S HN 0.713 nan 8.310 nan 0.000 0.530 227 D N 0.655 121.066 120.400 0.018 0.000 2.848 227 D HA -0.089 4.552 4.640 0.001 0.000 0.245 227 D C -2.592 173.730 176.300 0.036 0.000 1.122 227 D CA 0.071 54.086 54.000 0.025 0.000 0.769 227 D CB -1.653 39.162 40.800 0.024 0.000 1.025 227 D HN 0.253 nan 8.370 nan 0.000 0.423 228 P HA 0.048 nan 4.420 nan 0.000 0.265 228 P C 0.057 177.386 177.300 0.048 0.000 1.187 228 P CA -0.316 62.816 63.100 0.053 0.000 0.766 228 P CB 0.691 32.415 31.700 0.040 0.000 0.820 229 V N 6.217 126.168 119.914 0.061 0.000 2.353 229 V HA 0.205 4.326 4.120 0.001 0.000 0.264 229 V C -1.989 174.121 176.094 0.026 0.000 1.049 229 V CA -1.673 60.651 62.300 0.039 0.000 0.896 229 V CB 0.631 32.476 31.823 0.037 0.000 1.025 229 V HN 0.533 nan 8.190 nan 0.000 0.475 230 P HA 0.230 nan 4.420 nan 0.000 0.271 230 P C 0.416 177.714 177.300 -0.003 0.000 1.218 230 P CA 0.197 63.300 63.100 0.005 0.000 0.780 230 P CB 0.447 32.148 31.700 0.002 0.000 0.901 231 E N 0.983 121.178 120.200 -0.008 0.000 4.129 231 E HA -0.153 4.197 4.350 0.001 0.000 0.354 231 E C 0.515 177.100 176.600 -0.024 0.000 0.673 231 E CA 0.887 57.278 56.400 -0.016 0.000 1.347 231 E CB -1.351 28.340 29.700 -0.016 0.000 1.722 231 E HN 0.409 nan 8.360 nan 0.000 0.410 232 I N -0.573 119.985 120.570 -0.019 0.000 5.010 232 I HA 0.167 4.338 4.170 0.001 0.000 0.329 232 I C 0.399 176.504 176.117 -0.020 0.000 1.229 232 I CA 0.544 61.821 61.300 -0.039 0.000 1.399 232 I CB 0.430 38.403 38.000 -0.046 0.000 1.459 232 I HN -0.082 nan 8.210 nan 0.000 0.500 233 E N 1.615 121.833 120.200 0.030 0.000 2.312 233 E HA 0.377 4.728 4.350 0.001 0.000 0.267 233 E C -0.425 176.213 176.600 0.064 0.000 0.894 233 E CA -0.654 55.803 56.400 0.095 0.000 0.773 233 E CB 3.001 32.802 29.700 0.169 0.000 1.241 233 E HN -0.122 nan 8.360 nan 0.000 0.432 234 K N 3.175 123.621 120.400 0.075 0.000 2.521 234 K HA 0.352 4.672 4.320 0.001 0.000 0.248 234 K C -2.781 173.823 176.600 0.006 0.000 0.978 234 K CA -2.054 54.248 56.287 0.025 0.000 0.947 234 K CB 1.182 33.688 32.500 0.011 0.000 1.165 234 K HN 0.179 nan 8.250 nan 0.000 0.445 235 P HA 0.061 nan 4.420 nan 0.000 0.266 235 P C 0.186 177.430 177.300 -0.094 0.000 1.195 235 P CA 0.059 63.141 63.100 -0.031 0.000 0.768 235 P CB 0.776 32.459 31.700 -0.028 0.000 0.838 236 I N 0.226 120.727 120.570 -0.115 0.000 3.673 236 I HA 0.200 4.370 4.170 0.001 0.000 0.281 236 I C 0.118 175.907 176.117 -0.547 0.000 1.182 236 I CA 0.571 61.690 61.300 -0.302 0.000 1.391 236 I CB 0.219 38.109 38.000 -0.182 0.000 1.383 236 I HN 0.189 nan 8.210 nan 0.000 0.456 237 F N 0.433 120.376 119.950 -0.012 0.000 2.631 237 F HA 0.431 4.958 4.527 0.001 0.000 0.308 237 F C -0.482 175.333 175.800 0.026 0.000 1.097 237 F CA -0.849 57.165 58.000 0.024 0.000 0.952 237 F CB 1.691 40.725 39.000 0.055 0.000 1.307 237 F HN -0.219 nan 8.300 nan 0.000 0.450 238 E N 2.235 122.596 120.200 0.267 0.000 2.199 238 E HA 0.526 4.877 4.350 0.001 0.000 0.269 238 E C -1.034 175.664 176.600 0.164 0.000 0.899 238 E CA -0.851 55.644 56.400 0.159 0.000 0.772 238 E CB 2.391 32.160 29.700 0.114 0.000 1.155 238 E HN 0.475 nan 8.360 nan 0.000 0.408 239 M N 2.458 122.120 119.600 0.104 0.000 2.233 239 M HA 0.181 4.662 4.480 0.001 0.000 0.355 239 M C 0.417 176.778 176.300 0.100 0.000 1.191 239 M CA -0.226 55.120 55.300 0.076 0.000 1.101 239 M CB 1.507 34.116 32.600 0.014 0.000 1.592 239 M HN 0.394 nan 8.290 nan 0.000 0.461 240 V N 1.893 121.884 119.914 0.128 0.000 2.911 240 V HA 0.215 4.336 4.120 0.001 0.000 0.237 240 V C -0.378 175.827 176.094 0.186 0.000 1.156 240 V CA 0.375 62.774 62.300 0.165 0.000 1.180 240 V CB 0.393 32.352 31.823 0.226 0.000 0.932 240 V HN 0.911 nan 8.190 nan 0.000 0.483 241 W N 0.380 121.613 121.300 -0.111 0.000 3.213 241 W HA 0.574 5.234 4.660 0.001 0.000 0.318 241 W C -1.077 175.345 176.519 -0.163 0.000 1.248 241 W CA -0.083 57.176 57.345 -0.144 0.000 1.187 241 W CB 1.645 30.985 29.460 -0.200 0.000 1.403 241 W HN 0.062 nan 8.180 nan 0.000 0.556 242 T N 1.569 115.627 114.554 -0.828 0.000 2.903 242 T HA 0.913 5.263 4.350 0.001 0.000 0.299 242 T C -0.941 173.011 174.700 -1.247 0.000 1.093 242 T CA -0.504 61.104 62.100 -0.819 0.000 1.002 242 T CB 1.642 70.254 68.868 -0.426 0.000 1.127 242 T HN 1.265 nan 8.240 nan 0.000 0.488 243 A N 1.278 123.588 122.820 -0.849 0.000 2.587 243 A HA 0.845 5.166 4.320 0.001 0.000 0.293 243 A C -1.309 176.103 177.584 -0.287 0.000 1.087 243 A CA -0.843 50.829 52.037 -0.608 0.000 0.692 243 A CB 2.160 20.831 19.000 -0.550 0.000 1.291 243 A HN 0.959 nan 8.150 nan 0.000 0.407 244 Q N 0.305 119.984 119.800 -0.201 0.000 2.315 244 Q HA 0.660 5.000 4.340 0.001 0.000 0.273 244 Q C -1.595 174.333 176.000 -0.121 0.000 1.053 244 Q CA -0.290 55.419 55.803 -0.157 0.000 0.817 244 Q CB 2.434 31.069 28.738 -0.171 0.000 1.326 244 Q HN 0.906 nan 8.270 nan 0.000 0.423 245 T N 2.924 117.413 114.554 -0.107 0.000 2.853 245 T HA 0.577 4.928 4.350 0.001 0.000 0.311 245 T C -1.426 173.223 174.700 -0.085 0.000 1.307 245 T CA -0.422 61.634 62.100 -0.074 0.000 1.019 245 T CB 1.055 69.912 68.868 -0.017 0.000 1.264 245 T HN 0.521 nan 8.240 nan 0.000 0.497 246 I N 2.987 123.518 120.570 -0.065 0.000 2.339 246 I HA 0.577 4.748 4.170 0.001 0.000 0.290 246 I C 0.723 176.825 176.117 -0.024 0.000 0.994 246 I CA -0.945 60.321 61.300 -0.056 0.000 1.191 246 I CB 1.532 39.501 38.000 -0.052 0.000 1.343 246 I HN 0.754 nan 8.210 nan 0.000 0.458 247 A N 9.365 132.176 122.820 -0.015 0.000 2.440 247 A HA 0.462 4.783 4.320 0.001 0.000 0.251 247 A C -2.161 175.420 177.584 -0.005 0.000 1.089 247 A CA -1.078 50.955 52.037 -0.007 0.000 0.779 247 A CB -0.412 18.584 19.000 -0.007 0.000 1.022 247 A HN 0.464 nan 8.150 nan 0.000 0.492 248 P HA 0.126 nan 4.420 nan 0.000 0.271 248 P C -0.634 176.665 177.300 -0.001 0.000 1.244 248 P CA 0.273 63.372 63.100 -0.002 0.000 0.793 248 P CB 0.140 31.840 31.700 -0.000 0.000 0.984 249 D N -1.053 119.348 120.400 0.001 0.000 2.702 249 D HA -0.173 4.468 4.640 0.001 0.000 0.233 249 D C 0.441 176.743 176.300 0.004 0.000 1.164 249 D CA 1.567 55.569 54.000 0.002 0.000 0.638 249 D CB -2.314 38.486 40.800 0.000 0.000 1.041 249 D HN 0.417 nan 8.370 nan 0.000 0.422 250 S N -2.073 113.631 115.700 0.007 0.000 2.733 250 S HA 0.175 4.645 4.470 0.001 0.000 0.247 250 S C 0.454 175.068 174.600 0.023 0.000 1.043 250 S CA -0.503 57.706 58.200 0.014 0.000 1.066 250 S CB 0.521 63.729 63.200 0.014 0.000 1.045 250 S HN 0.262 nan 8.310 nan 0.000 0.586 251 E N 2.178 122.390 120.200 0.019 0.000 2.608 251 E HA 0.358 4.709 4.350 0.001 0.000 0.259 251 E C 1.322 177.940 176.600 0.030 0.000 0.951 251 E CA 1.534 57.950 56.400 0.025 0.000 0.945 251 E CB -0.478 29.234 29.700 0.020 0.000 0.916 251 E HN 0.702 nan 8.360 nan 0.000 0.477 252 G N 2.727 111.553 108.800 0.043 0.000 2.179 252 G HA2 -0.350 3.611 3.960 0.001 0.000 0.260 252 G HA3 -0.350 3.611 3.960 0.001 0.000 0.260 252 G C 0.991 175.923 174.900 0.054 0.000 0.977 252 G CA 0.570 45.696 45.100 0.043 0.000 0.641 252 G HN 0.978 nan 8.290 nan 0.000 0.533 253 A N -0.653 122.204 122.820 0.062 0.000 1.930 253 A HA 0.513 4.834 4.320 0.001 0.000 0.217 253 A C 1.138 178.791 177.584 0.116 0.000 1.175 253 A CA 1.583 53.664 52.037 0.074 0.000 0.627 253 A CB 0.055 19.093 19.000 0.063 0.000 0.815 253 A HN 0.984 nan 8.150 nan 0.000 0.443 254 I N 0.679 121.327 120.570 0.130 0.000 2.531 254 I HA 0.319 4.489 4.170 0.001 0.000 0.283 254 I C -1.730 174.475 176.117 0.147 0.000 1.083 254 I CA -0.664 60.738 61.300 0.169 0.000 1.071 254 I CB 1.985 40.098 38.000 0.188 0.000 1.210 254 I HN 0.422 nan 8.210 nan 0.000 0.450 255 D N 4.295 124.784 120.400 0.149 0.000 2.652 255 D HA 0.875 5.516 4.640 0.001 0.000 0.285 255 D C -0.498 175.808 176.300 0.011 0.000 1.173 255 D CA -0.778 53.259 54.000 0.063 0.000 0.981 255 D CB 1.878 42.692 40.800 0.024 0.000 1.440 255 D HN 0.543 nan 8.370 nan 0.000 0.485 256 G N -1.791 106.895 108.800 -0.190 0.000 2.677 256 G HA2 0.562 4.523 3.960 0.001 0.000 0.291 256 G HA3 0.562 4.523 3.960 0.001 0.000 0.291 256 G C -1.866 172.749 174.900 -0.476 0.000 1.435 256 G CA -0.816 44.153 45.100 -0.219 0.000 0.826 256 G HN 0.529 nan 8.290 nan 0.000 0.491 257 H N 0.856 120.006 119.070 0.134 0.000 2.840 257 H HA 0.275 4.832 4.556 0.001 0.000 0.340 257 H C -0.974 174.396 175.328 0.071 0.000 1.004 257 H CA -0.697 55.409 56.048 0.095 0.000 1.288 257 H CB 2.347 32.169 29.762 0.100 0.000 1.607 257 H HN 0.362 nan 8.280 nan 0.000 0.522 258 L N 4.822 126.133 121.223 0.145 0.000 2.295 258 L HA 0.274 4.615 4.340 0.001 0.000 0.288 258 L C -0.326 176.592 176.870 0.080 0.000 1.079 258 L CA 0.208 55.099 54.840 0.084 0.000 0.830 258 L CB -0.352 41.736 42.059 0.048 0.000 1.200 258 L HN 0.568 nan 8.230 nan 0.000 0.438 259 R N 3.056 123.598 120.500 0.070 0.000 2.987 259 R HA 0.293 4.633 4.340 0.001 0.000 0.248 259 R C 0.793 177.107 176.300 0.023 0.000 1.264 259 R CA -0.723 55.404 56.100 0.045 0.000 1.026 259 R CB 0.598 30.926 30.300 0.046 0.000 1.286 259 R HN 0.476 nan 8.270 nan 0.000 0.483 260 E N 0.764 120.969 120.200 0.009 0.000 2.209 260 E HA -0.122 4.229 4.350 0.001 0.000 0.196 260 E C 0.952 177.550 176.600 -0.004 0.000 0.993 260 E CA 1.629 58.030 56.400 0.001 0.000 0.819 260 E CB 0.074 29.771 29.700 -0.005 0.000 0.745 260 E HN 0.546 nan 8.360 nan 0.000 0.477 261 A N 0.686 123.499 122.820 -0.012 0.000 2.337 261 A HA 0.438 4.759 4.320 0.001 0.000 0.227 261 A C 0.871 178.456 177.584 0.001 0.000 1.259 261 A CA 0.591 52.612 52.037 -0.027 0.000 0.870 261 A CB -0.164 18.788 19.000 -0.079 0.000 0.927 261 A HN 0.266 nan 8.150 nan 0.000 0.497 262 G N -1.061 107.752 108.800 0.023 0.000 2.582 262 G HA2 0.074 4.035 3.960 0.001 0.000 0.222 262 G HA3 0.074 4.035 3.960 0.001 0.000 0.222 262 G C -0.586 174.353 174.900 0.065 0.000 1.311 262 G CA -0.303 44.823 45.100 0.044 0.000 0.915 262 G HN 1.106 nan 8.290 nan 0.000 0.528 263 L N 1.912 123.179 121.223 0.074 0.000 2.283 263 L HA 0.624 4.965 4.340 0.001 0.000 0.287 263 L C 1.350 178.371 176.870 0.250 0.000 1.073 263 L CA 0.503 55.398 54.840 0.092 0.000 0.822 263 L CB 0.155 42.208 42.059 -0.009 0.000 1.186 263 L HN 1.146 nan 8.230 nan 0.000 0.436 264 T N 2.715 117.439 114.554 0.284 0.000 2.909 264 T HA 0.666 5.016 4.350 0.001 0.000 0.286 264 T C -0.222 174.774 174.700 0.493 0.000 1.002 264 T CA -0.562 61.764 62.100 0.376 0.000 1.074 264 T CB 0.747 69.687 68.868 0.119 0.000 0.984 264 T HN 0.402 nan 8.240 nan 0.000 0.495 265 F N -0.860 119.058 119.950 -0.052 0.000 2.576 265 F HA 0.700 5.227 4.527 0.001 0.000 0.313 265 F C -0.378 175.355 175.800 -0.112 0.000 1.078 265 F CA -1.588 56.402 58.000 -0.016 0.000 0.921 265 F CB 1.524 40.605 39.000 0.136 0.000 1.232 265 F HN 0.598 nan 8.300 nan 0.000 0.459 266 H N 2.897 122.098 119.070 0.217 0.000 2.589 266 H HA 0.549 5.105 4.556 0.001 0.000 0.351 266 H C -1.255 174.172 175.328 0.164 0.000 1.074 266 H CA -0.879 55.252 56.048 0.138 0.000 1.203 266 H CB 2.323 32.158 29.762 0.122 0.000 1.558 266 H HN 0.612 nan 8.280 nan 0.000 0.522 267 L N 2.723 124.110 121.223 0.273 0.000 2.362 267 L HA 0.634 4.974 4.340 0.001 0.000 0.271 267 L C -1.266 175.701 176.870 0.161 0.000 1.002 267 L CA -0.829 54.141 54.840 0.216 0.000 0.818 267 L CB 1.717 43.898 42.059 0.203 0.000 1.298 267 L HN 0.559 nan 8.230 nan 0.000 0.420 268 K N 1.475 121.950 120.400 0.125 0.000 2.207 268 K HA 0.623 4.943 4.320 0.001 0.000 0.255 268 K C 0.920 177.559 176.600 0.066 0.000 0.941 268 K CA 0.175 56.511 56.287 0.082 0.000 0.825 268 K CB 1.880 34.418 32.500 0.062 0.000 1.119 268 K HN 0.772 nan 8.250 nan 0.000 0.430 269 G N 1.403 110.231 108.800 0.047 0.000 2.471 269 G HA2 -0.163 3.798 3.960 0.001 0.000 0.219 269 G HA3 -0.163 3.798 3.960 0.001 0.000 0.219 269 G C 0.931 175.844 174.900 0.023 0.000 1.125 269 G CA 0.777 45.898 45.100 0.035 0.000 0.775 269 G HN 0.629 nan 8.290 nan 0.000 0.548 270 A N 0.072 122.904 122.820 0.020 0.000 2.235 270 A HA 0.381 4.701 4.320 0.001 0.000 0.208 270 A C 2.274 179.858 177.584 0.001 0.000 1.172 270 A CA 0.598 52.639 52.037 0.007 0.000 0.786 270 A CB -0.143 18.860 19.000 0.006 0.000 0.804 270 A HN 0.182 nan 8.150 nan 0.000 0.479 271 V N 0.840 120.762 119.914 0.014 0.000 2.287 271 V HA -0.174 3.946 4.120 0.001 0.000 0.248 271 V C -0.079 175.987 176.094 -0.046 0.000 1.053 271 V CA 2.650 64.953 62.300 0.004 0.000 1.027 271 V CB -1.139 30.712 31.823 0.048 0.000 0.646 271 V HN 0.394 nan 8.190 nan 0.000 0.447 272 P HA -0.122 nan 4.420 nan 0.000 0.216 272 P C 1.205 178.452 177.300 -0.088 0.000 1.150 272 P CA 1.457 64.510 63.100 -0.078 0.000 0.837 272 P CB -0.061 31.613 31.700 -0.044 0.000 0.786 273 D N -0.693 119.673 120.400 -0.057 0.000 2.117 273 D HA -0.106 4.535 4.640 0.001 0.000 0.197 273 D C 2.029 178.291 176.300 -0.063 0.000 0.987 273 D CA 1.041 55.010 54.000 -0.051 0.000 0.829 273 D CB -0.532 40.250 40.800 -0.030 0.000 0.961 273 D HN 0.205 nan 8.370 nan 0.000 0.460 274 I N 0.876 121.409 120.570 -0.062 0.000 2.163 274 I HA -0.251 3.920 4.170 0.001 0.000 0.243 274 I C 2.544 178.596 176.117 -0.108 0.000 1.085 274 I CA 0.745 62.007 61.300 -0.063 0.000 1.347 274 I CB -0.342 37.633 38.000 -0.042 0.000 1.044 274 I HN -0.120 nan 8.210 nan 0.000 0.408 275 V N 1.097 120.900 119.914 -0.184 0.000 2.255 275 V HA -0.295 3.825 4.120 0.001 0.000 0.247 275 V C 2.676 178.632 176.094 -0.230 0.000 1.051 275 V CA 2.340 64.451 62.300 -0.316 0.000 1.018 275 V CB -1.052 30.400 31.823 -0.618 0.000 0.641 275 V HN 0.605 nan 8.190 nan 0.000 0.445 276 S N 0.981 116.579 115.700 -0.171 0.000 2.359 276 S HA -0.331 4.140 4.470 0.001 0.000 0.224 276 S C 2.024 176.582 174.600 -0.070 0.000 1.035 276 S CA 1.936 60.071 58.200 -0.109 0.000 1.018 276 S CB -0.587 62.565 63.200 -0.080 0.000 0.876 276 S HN 0.683 nan 8.310 nan 0.000 0.448 277 K N 1.636 122.000 120.400 -0.060 0.000 2.147 277 K HA -0.069 4.252 4.320 0.001 0.000 0.205 277 K C 1.366 177.949 176.600 -0.030 0.000 1.049 277 K CA 1.528 57.794 56.287 -0.034 0.000 0.936 277 K CB -0.266 32.217 32.500 -0.028 0.000 0.722 277 K HN 0.362 nan 8.250 nan 0.000 0.446 278 N N 0.520 119.190 118.700 -0.049 0.000 2.280 278 N HA -0.021 4.720 4.740 0.001 0.000 0.192 278 N C 1.386 176.869 175.510 -0.044 0.000 1.109 278 N CA 0.169 53.198 53.050 -0.035 0.000 0.855 278 N CB 0.288 38.755 38.487 -0.033 0.000 0.974 278 N HN 0.182 nan 8.380 nan 0.000 0.482 279 I N 1.364 121.887 120.570 -0.078 0.000 2.353 279 I HA -0.161 4.009 4.170 0.001 0.000 0.248 279 I C 1.881 177.975 176.117 -0.038 0.000 1.119 279 I CA 1.392 62.623 61.300 -0.114 0.000 1.417 279 I CB -0.343 37.573 38.000 -0.139 0.000 1.078 279 I HN -0.026 nan 8.210 nan 0.000 0.421 280 T N 0.389 114.946 114.554 0.005 0.000 2.684 280 T HA -0.286 4.065 4.350 0.001 0.000 0.267 280 T C 1.931 176.669 174.700 0.063 0.000 1.036 280 T CA 1.953 64.081 62.100 0.047 0.000 1.148 280 T CB -0.327 68.593 68.868 0.087 0.000 0.863 280 T HN 0.286 nan 8.240 nan 0.000 0.436 281 K N 1.335 121.768 120.400 0.054 0.000 2.044 281 K HA -0.113 4.208 4.320 0.001 0.000 0.210 281 K C 2.436 179.088 176.600 0.086 0.000 1.049 281 K CA 1.479 57.805 56.287 0.064 0.000 0.927 281 K CB -0.527 32.002 32.500 0.048 0.000 0.713 281 K HN 0.283 nan 8.250 nan 0.000 0.443 282 A N 0.846 123.725 122.820 0.098 0.000 1.883 282 A HA -0.157 4.164 4.320 0.001 0.000 0.217 282 A C 2.185 179.889 177.584 0.200 0.000 1.186 282 A CA 1.719 53.867 52.037 0.185 0.000 0.624 282 A CB -0.762 18.380 19.000 0.237 0.000 0.822 282 A HN 0.346 nan 8.150 nan 0.000 0.444 283 L N -0.710 120.611 121.223 0.163 0.000 2.017 283 L HA -0.184 4.157 4.340 0.001 0.000 0.208 283 L C 2.582 179.543 176.870 0.153 0.000 1.073 283 L CA 1.280 56.199 54.840 0.131 0.000 0.745 283 L CB -0.658 41.236 42.059 -0.274 0.000 0.894 283 L HN 0.252 nan 8.230 nan 0.000 0.432 284 V N 0.001 120.005 119.914 0.150 0.000 2.252 284 V HA -0.336 3.785 4.120 0.001 0.000 0.249 284 V C 2.448 178.540 176.094 -0.004 0.000 1.056 284 V CA 2.093 64.474 62.300 0.135 0.000 1.022 284 V CB -0.545 31.345 31.823 0.111 0.000 0.641 284 V HN 0.493 nan 8.190 nan 0.000 0.445 285 E N -0.047 120.140 120.200 -0.022 0.000 2.118 285 E HA -0.210 4.140 4.350 0.001 0.000 0.195 285 E C 2.267 178.569 176.600 -0.498 0.000 0.992 285 E CA 1.354 57.689 56.400 -0.109 0.000 0.804 285 E CB -0.288 29.457 29.700 0.076 0.000 0.741 285 E HN 0.640 nan 8.360 nan 0.000 0.458 286 A N 0.472 122.939 122.820 -0.587 0.000 1.874 286 A HA -0.071 4.249 4.320 0.001 0.000 0.214 286 A C 1.685 178.545 177.584 -1.208 0.000 1.189 286 A CA 0.986 52.245 52.037 -1.296 0.000 0.615 286 A CB -0.340 18.153 19.000 -0.845 0.000 0.830 286 A HN 0.152 nan 8.150 nan 0.000 0.443 287 F N -0.765 118.960 119.950 -0.375 0.000 2.714 287 F HA 0.200 4.728 4.527 0.002 0.000 0.294 287 F C 2.044 177.693 175.800 -0.251 0.000 1.120 287 F CA 0.530 58.350 58.000 -0.299 0.000 1.398 287 F CB -0.046 38.895 39.000 -0.099 0.000 1.120 287 F HN 0.282 nan 8.300 nan 0.000 0.589 288 E N 1.035 121.201 120.200 -0.058 0.000 2.118 288 E HA -0.189 4.162 4.350 0.001 0.000 0.195 288 E C -0.723 175.792 176.600 -0.142 0.000 0.992 288 E CA 1.319 57.680 56.400 -0.066 0.000 0.804 288 E CB -0.776 28.895 29.700 -0.049 0.000 0.741 288 E HN 0.205 nan 8.360 nan 0.000 0.458 289 P HA -0.123 nan 4.420 nan 0.000 0.220 289 P C 0.699 177.854 177.300 -0.243 0.000 1.148 289 P CA 0.929 63.882 63.100 -0.245 0.000 0.803 289 P CB 0.126 31.618 31.700 -0.347 0.000 0.782 290 L N -2.369 118.677 121.223 -0.296 0.000 2.592 290 L HA 0.322 4.662 4.340 0.001 0.000 0.227 290 L C 1.371 178.122 176.870 -0.199 0.000 1.127 290 L CA 0.831 55.476 54.840 -0.326 0.000 0.884 290 L CB -1.091 40.626 42.059 -0.569 0.000 1.065 290 L HN 0.032 nan 8.230 nan 0.000 0.457 291 G N 0.550 109.269 108.800 -0.134 0.000 2.225 291 G HA2 -0.272 3.688 3.960 0.001 0.000 0.264 291 G HA3 -0.272 3.688 3.960 0.001 0.000 0.264 291 G C 0.116 174.975 174.900 -0.068 0.000 1.060 291 G CA -0.006 45.045 45.100 -0.082 0.000 0.833 291 G HN 0.266 nan 8.290 nan 0.000 0.498 292 I N 0.218 120.755 120.570 -0.055 0.000 2.378 292 I HA 0.499 4.670 4.170 0.001 0.000 0.291 292 I C 1.060 177.131 176.117 -0.077 0.000 0.992 292 I CA -0.030 61.234 61.300 -0.060 0.000 1.154 292 I CB 1.833 39.793 38.000 -0.066 0.000 1.315 292 I HN 0.136 nan 8.210 nan 0.000 0.448 293 S N 3.106 118.690 115.700 -0.194 0.000 2.670 293 S HA 0.041 4.511 4.470 0.001 0.000 0.241 293 S C 0.278 174.472 174.600 -0.676 0.000 1.077 293 S CA -0.035 57.954 58.200 -0.351 0.000 0.899 293 S CB 0.178 63.260 63.200 -0.198 0.000 0.835 293 S HN 0.732 nan 8.310 nan 0.000 0.481 294 D N 0.888 121.043 120.400 -0.408 0.000 2.336 294 D HA 0.179 4.820 4.640 0.001 0.000 0.249 294 D C -0.152 175.993 176.300 -0.257 0.000 1.213 294 D CA -0.218 53.585 54.000 -0.328 0.000 0.870 294 D CB 0.358 41.080 40.800 -0.130 0.000 1.076 294 D HN 0.249 nan 8.370 nan 0.000 0.483 295 Y N 2.405 122.732 120.300 0.045 0.000 2.502 295 Y HA 0.165 4.716 4.550 0.001 0.000 0.295 295 Y C 1.384 177.429 175.900 0.241 0.000 1.193 295 Y CA -0.151 58.029 58.100 0.134 0.000 1.295 295 Y CB -0.239 38.391 38.460 0.284 0.000 1.059 295 Y HN 0.476 nan 8.280 nan 0.000 0.514 296 N N -1.012 117.818 118.700 0.216 0.000 2.236 296 N HA -0.024 4.716 4.740 0.001 0.000 0.196 296 N C 1.296 176.900 175.510 0.158 0.000 1.114 296 N CA 0.695 53.850 53.050 0.175 0.000 0.859 296 N CB 0.280 38.819 38.487 0.087 0.000 0.982 296 N HN 0.280 nan 8.380 nan 0.000 0.493 297 S N 0.147 115.921 115.700 0.124 0.000 2.575 297 S HA 0.196 4.666 4.470 0.001 0.000 0.215 297 S C 0.814 175.499 174.600 0.142 0.000 0.966 297 S CA -0.482 57.784 58.200 0.110 0.000 0.911 297 S CB -0.442 62.797 63.200 0.065 0.000 0.780 297 S HN 0.270 nan 8.310 nan 0.000 0.514 298 I N -1.702 118.958 120.570 0.150 0.000 2.892 298 I HA 0.782 4.952 4.170 0.001 0.000 0.306 298 I C -0.445 175.827 176.117 0.258 0.000 1.078 298 I CA -1.914 59.442 61.300 0.093 0.000 1.032 298 I CB 1.358 39.214 38.000 -0.241 0.000 1.229 298 I HN 0.032 nan 8.210 nan 0.000 0.435 299 F N 0.412 120.466 119.950 0.173 0.000 2.382 299 F HA 0.666 5.194 4.527 0.001 0.000 0.331 299 F C -1.031 174.888 175.800 0.198 0.000 1.121 299 F CA -0.746 57.391 58.000 0.228 0.000 1.183 299 F CB 0.239 39.351 39.000 0.187 0.000 1.207 299 F HN 0.415 nan 8.300 nan 0.000 0.555 300 W N 2.840 124.313 121.300 0.289 0.000 2.666 300 W HA 0.713 5.374 4.660 0.001 0.000 0.334 300 W C -1.446 175.192 176.519 0.198 0.000 1.051 300 W CA -0.686 56.774 57.345 0.191 0.000 1.224 300 W CB 1.980 31.548 29.460 0.181 0.000 1.405 300 W HN 0.302 nan 8.180 nan 0.000 0.513 301 I N 3.480 124.237 120.570 0.310 0.000 2.529 301 I HA 0.540 4.710 4.170 0.001 0.000 0.284 301 I C -0.394 175.879 176.117 0.259 0.000 1.088 301 I CA -0.491 60.951 61.300 0.237 0.000 1.062 301 I CB 1.396 39.449 38.000 0.090 0.000 1.218 301 I HN 0.414 nan 8.210 nan 0.000 0.442 302 A N 3.773 126.806 122.820 0.355 0.000 2.371 302 A HA 0.634 4.954 4.320 0.001 0.000 0.311 302 A C -0.893 176.845 177.584 0.258 0.000 1.068 302 A CA -0.674 51.594 52.037 0.386 0.000 0.744 302 A CB 0.600 19.986 19.000 0.644 0.000 1.239 302 A HN 0.744 nan 8.150 nan 0.000 0.435 303 H N 4.090 123.171 119.070 0.018 0.000 3.145 303 H HA 0.220 4.777 4.556 0.001 0.000 0.288 303 H C -1.925 173.574 175.328 0.286 0.000 0.969 303 H CA -1.036 55.059 56.048 0.079 0.000 1.444 303 H CB 0.681 30.414 29.762 -0.047 0.000 1.500 303 H HN 0.325 nan 8.280 nan 0.000 0.552 304 P HA 0.059 nan 4.420 nan 0.000 0.226 304 P C 1.051 178.195 177.300 -0.260 0.000 1.783 304 P CA 0.265 63.277 63.100 -0.147 0.000 0.980 304 P CB -0.081 31.586 31.700 -0.056 0.000 1.967 305 G N 1.422 110.101 108.800 -0.202 0.000 2.556 305 G HA2 -0.097 3.864 3.960 0.001 0.000 0.220 305 G HA3 -0.097 3.864 3.960 0.001 0.000 0.220 305 G C 0.724 175.696 174.900 0.120 0.000 1.156 305 G CA 0.826 45.978 45.100 0.087 0.000 0.766 305 G HN 0.634 nan 8.290 nan 0.000 0.583 306 G N -2.128 106.721 108.800 0.083 0.000 2.623 306 G HA2 0.540 4.500 3.960 0.001 0.000 0.290 306 G HA3 0.540 4.500 3.960 0.001 0.000 0.290 306 G C -2.133 172.791 174.900 0.040 0.000 1.437 306 G CA 0.058 45.197 45.100 0.064 0.000 0.798 306 G HN -0.099 nan 8.290 nan 0.000 0.488 307 P HA -0.042 nan 4.420 nan 0.000 0.218 307 P C 1.849 179.155 177.300 0.010 0.000 1.149 307 P CA 1.565 64.675 63.100 0.016 0.000 0.817 307 P CB 0.247 31.950 31.700 0.004 0.000 0.785 308 A N 0.342 123.166 122.820 0.006 0.000 1.933 308 A HA -0.138 4.183 4.320 0.001 0.000 0.218 308 A C 2.348 179.920 177.584 -0.019 0.000 1.175 308 A CA 1.224 53.256 52.037 -0.007 0.000 0.628 308 A CB -1.491 17.506 19.000 -0.006 0.000 0.814 308 A HN 0.130 nan 8.150 nan 0.000 0.444 309 I N -0.276 120.284 120.570 -0.017 0.000 2.226 309 I HA -0.269 3.901 4.170 0.001 0.000 0.245 309 I C 2.267 178.368 176.117 -0.027 0.000 1.100 309 I CA 1.174 62.440 61.300 -0.056 0.000 1.374 309 I CB -0.394 37.574 38.000 -0.053 0.000 1.057 309 I HN 0.306 nan 8.210 nan 0.000 0.413 310 L N 0.006 121.241 121.223 0.021 0.000 2.109 310 L HA -0.166 4.175 4.340 0.001 0.000 0.207 310 L C 2.128 178.986 176.870 -0.021 0.000 1.086 310 L CA 1.047 55.904 54.840 0.029 0.000 0.760 310 L CB -0.729 41.359 42.059 0.049 0.000 0.910 310 L HN 0.215 nan 8.230 nan 0.000 0.437 311 D N 0.120 120.507 120.400 -0.022 0.000 2.097 311 D HA -0.176 4.464 4.640 0.001 0.000 0.197 311 D C 2.311 178.583 176.300 -0.045 0.000 0.984 311 D CA 1.192 55.172 54.000 -0.033 0.000 0.826 311 D CB -0.119 40.667 40.800 -0.024 0.000 0.973 311 D HN 0.372 nan 8.370 nan 0.000 0.460 312 Q N 0.046 119.818 119.800 -0.046 0.000 2.230 312 Q HA -0.031 4.310 4.340 0.001 0.000 0.202 312 Q C 2.259 178.222 176.000 -0.063 0.000 0.963 312 Q CA 0.399 56.171 55.803 -0.052 0.000 0.866 312 Q CB 0.297 29.003 28.738 -0.053 0.000 0.931 312 Q HN 0.121 nan 8.270 nan 0.000 0.452 313 V N 0.911 120.780 119.914 -0.074 0.000 2.379 313 V HA -0.240 3.881 4.120 0.001 0.000 0.245 313 V C 2.109 178.128 176.094 -0.125 0.000 1.044 313 V CA 1.856 64.107 62.300 -0.082 0.000 1.036 313 V CB -0.313 31.479 31.823 -0.052 0.000 0.664 313 V HN 0.377 nan 8.190 nan 0.000 0.453 314 E N -0.236 119.878 120.200 -0.143 0.000 2.038 314 E HA -0.293 4.058 4.350 0.001 0.000 0.195 314 E C 2.345 178.886 176.600 -0.099 0.000 1.000 314 E CA 1.640 57.941 56.400 -0.164 0.000 0.803 314 E CB -0.208 29.415 29.700 -0.128 0.000 0.750 314 E HN 0.560 nan 8.360 nan 0.000 0.448 315 Q N 0.837 120.597 119.800 -0.065 0.000 2.020 315 Q HA -0.231 4.110 4.340 0.001 0.000 0.202 315 Q C 2.111 178.096 176.000 -0.025 0.000 0.982 315 Q CA 1.408 57.188 55.803 -0.040 0.000 0.838 315 Q CB -0.186 28.533 28.738 -0.032 0.000 0.899 315 Q HN 0.063 nan 8.270 nan 0.000 0.423 316 K N 0.496 120.881 120.400 -0.024 0.000 2.034 316 K HA -0.145 4.176 4.320 0.001 0.000 0.214 316 K C 2.130 178.748 176.600 0.031 0.000 1.051 316 K CA 1.538 57.825 56.287 -0.000 0.000 0.931 316 K CB -0.396 32.100 32.500 -0.006 0.000 0.715 316 K HN 0.362 nan 8.250 nan 0.000 0.446 317 L N -0.218 121.024 121.223 0.032 0.000 2.607 317 L HA 0.219 4.559 4.340 0.001 0.000 0.228 317 L C 0.659 177.565 176.870 0.059 0.000 1.123 317 L CA 0.228 55.128 54.840 0.100 0.000 0.890 317 L CB -0.063 42.090 42.059 0.157 0.000 1.103 317 L HN 0.084 nan 8.230 nan 0.000 0.468 318 A N 1.018 123.842 122.820 0.007 0.000 2.610 318 A HA -0.200 4.121 4.320 0.001 0.000 0.299 318 A C 0.269 177.842 177.584 -0.020 0.000 1.487 318 A CA 0.430 52.463 52.037 -0.007 0.000 0.743 318 A CB -2.309 16.696 19.000 0.008 0.000 1.070 318 A HN 0.363 nan 8.150 nan 0.000 0.439 319 L N -0.170 121.011 121.223 -0.069 0.000 2.417 319 L HA 0.208 4.548 4.340 0.001 0.000 0.268 319 L C 1.153 177.975 176.870 -0.080 0.000 1.158 319 L CA -0.216 54.558 54.840 -0.110 0.000 0.819 319 L CB 0.575 42.459 42.059 -0.292 0.000 1.112 319 L HN 0.424 nan 8.230 nan 0.000 0.458 320 K N 3.245 123.615 120.400 -0.050 0.000 2.448 320 K HA 0.037 4.358 4.320 0.001 0.000 0.278 320 K C -1.547 175.028 176.600 -0.042 0.000 1.009 320 K CA -1.207 55.064 56.287 -0.026 0.000 0.995 320 K CB 0.528 33.029 32.500 0.002 0.000 0.917 320 K HN 0.293 nan 8.250 nan 0.000 0.481 321 P HA -0.220 nan 4.420 nan 0.000 0.217 321 P C 0.170 177.462 177.300 -0.014 0.000 1.148 321 P CA 1.362 64.446 63.100 -0.027 0.000 0.834 321 P CB 0.214 31.906 31.700 -0.013 0.000 0.783 322 E N -0.984 119.217 120.200 0.002 0.000 2.482 322 E HA -0.083 4.267 4.350 0.001 0.000 0.196 322 E C 1.611 178.235 176.600 0.041 0.000 1.047 322 E CA 0.310 56.725 56.400 0.026 0.000 0.869 322 E CB -0.084 29.638 29.700 0.037 0.000 0.836 322 E HN 0.220 nan 8.360 nan 0.000 0.520 323 K N 0.462 120.866 120.400 0.007 0.000 2.063 323 K HA -0.071 4.250 4.320 0.001 0.000 0.208 323 K C 1.627 178.270 176.600 0.071 0.000 1.048 323 K CA 1.018 57.320 56.287 0.024 0.000 0.928 323 K CB -0.085 32.314 32.500 -0.169 0.000 0.713 323 K HN 0.190 nan 8.250 nan 0.000 0.442 324 M N 0.902 120.508 119.600 0.009 0.000 2.563 324 M HA 0.037 4.518 4.480 0.001 0.000 0.231 324 M C 1.117 177.471 176.300 0.089 0.000 1.136 324 M CA 0.274 55.611 55.300 0.063 0.000 1.026 324 M CB -1.021 31.583 32.600 0.007 0.000 1.597 324 M HN 0.203 nan 8.290 nan 0.000 0.495 325 N N 1.062 119.812 118.700 0.083 0.000 2.036 325 N HA -0.171 4.570 4.740 0.001 0.000 0.195 325 N C 1.793 177.365 175.510 0.103 0.000 1.037 325 N CA 1.560 54.658 53.050 0.080 0.000 0.855 325 N CB 0.047 38.577 38.487 0.072 0.000 1.033 325 N HN 0.374 nan 8.380 nan 0.000 0.423 326 A N 0.563 123.461 122.820 0.130 0.000 1.908 326 A HA -0.163 4.158 4.320 0.001 0.000 0.218 326 A C 2.329 180.006 177.584 0.156 0.000 1.181 326 A CA 1.901 54.025 52.037 0.146 0.000 0.627 326 A CB -1.002 18.096 19.000 0.164 0.000 0.818 326 A HN 0.266 nan 8.150 nan 0.000 0.445 327 T N -0.505 114.148 114.554 0.165 0.000 2.777 327 T HA -0.108 4.243 4.350 0.001 0.000 0.266 327 T C 2.033 176.808 174.700 0.125 0.000 1.040 327 T CA 1.496 63.692 62.100 0.161 0.000 1.141 327 T CB -0.211 68.770 68.868 0.189 0.000 0.868 327 T HN 0.525 nan 8.240 nan 0.000 0.444 328 R N 0.646 121.208 120.500 0.103 0.000 2.148 328 R HA -0.027 4.313 4.340 0.001 0.000 0.223 328 R C 2.487 178.832 176.300 0.074 0.000 1.088 328 R CA 1.035 57.179 56.100 0.074 0.000 0.985 328 R CB -0.140 30.192 30.300 0.053 0.000 0.880 328 R HN 0.335 nan 8.270 nan 0.000 0.451 329 E N 0.995 121.250 120.200 0.093 0.000 2.051 329 E HA -0.137 4.213 4.350 0.001 0.000 0.192 329 E C 1.783 178.460 176.600 0.128 0.000 0.991 329 E CA 1.367 57.824 56.400 0.096 0.000 0.799 329 E CB -0.153 29.615 29.700 0.113 0.000 0.748 329 E HN 0.018 nan 8.360 nan 0.000 0.449 330 V N 0.663 120.688 119.914 0.185 0.000 2.358 330 V HA -0.188 3.932 4.120 0.001 0.000 0.246 330 V C 2.457 178.667 176.094 0.194 0.000 1.047 330 V CA 1.579 64.047 62.300 0.281 0.000 1.035 330 V CB -0.603 31.374 31.823 0.257 0.000 0.658 330 V HN 0.353 nan 8.190 nan 0.000 0.452 331 L N 0.195 121.484 121.223 0.110 0.000 2.042 331 L HA -0.161 4.180 4.340 0.001 0.000 0.210 331 L C 2.623 179.512 176.870 0.032 0.000 1.076 331 L CA 2.528 57.406 54.840 0.063 0.000 0.749 331 L CB -0.830 41.254 42.059 0.042 0.000 0.893 331 L HN 0.332 nan 8.230 nan 0.000 0.432 332 S N -0.968 114.743 115.700 0.018 0.000 2.356 332 S HA -0.171 4.300 4.470 0.001 0.000 0.223 332 S C 1.839 176.385 174.600 -0.089 0.000 1.032 332 S CA 1.511 59.695 58.200 -0.027 0.000 1.005 332 S CB -0.333 62.858 63.200 -0.015 0.000 0.867 332 S HN 0.610 nan 8.310 nan 0.000 0.449 333 E N -0.859 119.255 120.200 -0.144 0.000 2.385 333 E HA 0.084 4.435 4.350 0.001 0.000 0.194 333 E C 0.488 176.736 176.600 -0.586 0.000 1.013 333 E CA 0.576 56.742 56.400 -0.391 0.000 0.866 333 E CB 0.092 29.453 29.700 -0.567 0.000 0.832 333 E HN 0.755 nan 8.360 nan 0.000 0.500 334 Y N -0.980 119.340 120.300 0.034 0.000 2.476 334 Y HA 0.332 4.883 4.550 0.001 0.000 0.261 334 Y C 1.220 177.096 175.900 -0.041 0.000 1.077 334 Y CA 0.170 58.278 58.100 0.013 0.000 1.240 334 Y CB 0.775 39.135 38.460 -0.167 0.000 1.317 334 Y HN 0.031 nan 8.280 nan 0.000 0.540 335 G N 1.646 110.494 108.800 0.080 0.000 2.698 335 G HA2 -0.319 3.642 3.960 0.001 0.000 0.233 335 G HA3 -0.319 3.642 3.960 0.001 0.000 0.233 335 G C -0.539 174.407 174.900 0.076 0.000 1.352 335 G CA -0.313 44.822 45.100 0.058 0.000 0.879 335 G HN 0.280 nan 8.290 nan 0.000 0.567 336 N N 0.561 119.336 118.700 0.126 0.000 2.402 336 N HA 0.400 5.141 4.740 0.001 0.000 0.252 336 N C 1.003 176.589 175.510 0.125 0.000 1.118 336 N CA -0.124 53.016 53.050 0.151 0.000 0.945 336 N CB 0.053 38.722 38.487 0.304 0.000 1.147 336 N HN 0.468 nan 8.380 nan 0.000 0.495 337 M N 2.247 121.869 119.600 0.037 0.000 2.738 337 M HA 0.083 4.563 4.480 0.001 0.000 0.295 337 M C 1.004 177.295 176.300 -0.016 0.000 1.266 337 M CA -0.276 55.008 55.300 -0.026 0.000 0.985 337 M CB -0.357 32.149 32.600 -0.156 0.000 1.365 337 M HN 0.641 nan 8.290 nan 0.000 0.492 338 S N 1.107 116.826 115.700 0.031 0.000 3.927 338 S HA -0.324 4.147 4.470 0.001 0.000 0.618 338 S C 1.546 176.127 174.600 -0.031 0.000 2.201 338 S CA 2.179 60.362 58.200 -0.028 0.000 4.160 338 S CB -1.271 61.811 63.200 -0.196 0.000 0.266 338 S HN 0.758 nan 8.310 nan 0.000 0.760 339 S N 1.682 117.302 115.700 -0.134 0.000 2.402 339 S HA -0.064 4.407 4.470 0.001 0.000 0.233 339 S C 2.013 176.601 174.600 -0.021 0.000 1.030 339 S CA 2.248 60.373 58.200 -0.124 0.000 1.003 339 S CB -1.173 61.934 63.200 -0.154 0.000 0.813 339 S HN 1.666 nan 8.310 nan 0.000 0.477 340 A N 0.521 123.357 122.820 0.027 0.000 2.014 340 A HA 0.057 4.378 4.320 0.001 0.000 0.218 340 A C 2.446 180.152 177.584 0.202 0.000 1.163 340 A CA 1.005 53.119 52.037 0.129 0.000 0.652 340 A CB -1.474 17.635 19.000 0.183 0.000 0.808 340 A HN 0.694 nan 8.150 nan 0.000 0.449 341 C N -0.643 118.731 119.300 0.124 0.000 2.367 341 C HA -0.207 4.253 4.460 0.001 0.000 0.276 341 C C 2.827 177.928 174.990 0.185 0.000 1.195 341 C CA 1.764 60.861 59.018 0.130 0.000 1.756 341 C CB -1.460 26.390 27.740 0.183 0.000 2.046 341 C HN 0.702 nan 8.230 nan 0.000 0.453 342 V N -0.100 119.915 119.914 0.170 0.000 2.568 342 V HA -0.176 3.945 4.120 0.001 0.000 0.253 342 V C 1.949 178.093 176.094 0.084 0.000 1.072 342 V CA 2.004 64.371 62.300 0.113 0.000 1.084 342 V CB -1.018 30.838 31.823 0.055 0.000 0.676 342 V HN 0.638 nan 8.190 nan 0.000 0.469 343 L N -1.898 119.385 121.223 0.099 0.000 2.131 343 L HA 0.055 4.396 4.340 0.001 0.000 0.206 343 L C 2.569 179.477 176.870 0.064 0.000 1.087 343 L CA 1.373 56.239 54.840 0.044 0.000 0.767 343 L CB -0.632 41.429 42.059 0.004 0.000 0.917 343 L HN 0.249 nan 8.230 nan 0.000 0.441 344 F N 0.576 120.495 119.950 -0.051 0.000 2.171 344 F HA -0.184 4.344 4.527 0.001 0.000 0.300 344 F C 2.369 178.173 175.800 0.007 0.000 1.090 344 F CA 1.385 59.342 58.000 -0.071 0.000 1.293 344 F CB -0.404 38.501 39.000 -0.159 0.000 1.013 344 F HN -0.073 nan 8.300 nan 0.000 0.486 345 I N -0.602 120.103 120.570 0.225 0.000 2.226 345 I HA -0.310 3.860 4.170 0.001 0.000 0.245 345 I C 2.286 178.480 176.117 0.128 0.000 1.100 345 I CA 1.111 62.515 61.300 0.174 0.000 1.374 345 I CB -0.497 37.598 38.000 0.159 0.000 1.057 345 I HN 0.102 nan 8.210 nan 0.000 0.413 346 L N 0.227 121.494 121.223 0.073 0.000 2.046 346 L HA -0.264 4.076 4.340 0.001 0.000 0.208 346 L C 2.246 179.220 176.870 0.173 0.000 1.077 346 L CA 1.530 56.399 54.840 0.047 0.000 0.747 346 L CB -0.582 41.444 42.059 -0.055 0.000 0.896 346 L HN 0.280 nan 8.230 nan 0.000 0.432 347 D N -0.102 120.356 120.400 0.097 0.000 2.097 347 D HA -0.248 4.393 4.640 0.001 0.000 0.195 347 D C 2.029 178.380 176.300 0.084 0.000 0.989 347 D CA 1.270 55.306 54.000 0.061 0.000 0.827 347 D CB 0.133 40.897 40.800 -0.059 0.000 0.966 347 D HN 0.216 nan 8.370 nan 0.000 0.456 348 E N -0.044 120.223 120.200 0.113 0.000 2.085 348 E HA -0.212 4.139 4.350 0.001 0.000 0.194 348 E C 2.168 178.837 176.600 0.115 0.000 0.994 348 E CA 1.232 57.709 56.400 0.129 0.000 0.801 348 E CB -0.488 29.317 29.700 0.175 0.000 0.743 348 E HN 0.421 nan 8.360 nan 0.000 0.453 349 M N 0.135 119.817 119.600 0.137 0.000 2.099 349 M HA -0.168 4.313 4.480 0.001 0.000 0.262 349 M C 2.227 178.584 176.300 0.094 0.000 1.067 349 M CA 2.230 57.609 55.300 0.131 0.000 1.124 349 M CB -0.148 32.554 32.600 0.170 0.000 1.353 349 M HN 0.151 nan 8.290 nan 0.000 0.410 350 R N 0.089 120.663 120.500 0.123 0.000 2.115 350 R HA -0.059 4.282 4.340 0.001 0.000 0.230 350 R C 1.809 178.092 176.300 -0.028 0.000 1.111 350 R CA 1.506 57.597 56.100 -0.015 0.000 0.976 350 R CB -0.748 29.517 30.300 -0.058 0.000 0.870 350 R HN 0.324 nan 8.270 nan 0.000 0.445 351 K N 0.468 120.877 120.400 0.014 0.000 2.001 351 K HA -0.047 4.274 4.320 0.001 0.000 0.208 351 K C 2.000 178.606 176.600 0.010 0.000 1.048 351 K CA 1.385 57.677 56.287 0.009 0.000 0.932 351 K CB -0.057 32.459 32.500 0.028 0.000 0.715 351 K HN -0.033 nan 8.250 nan 0.000 0.437 352 K N 0.878 121.294 120.400 0.028 0.000 2.103 352 K HA -0.038 4.283 4.320 0.001 0.000 0.207 352 K C 2.071 178.675 176.600 0.006 0.000 1.048 352 K CA 1.299 57.602 56.287 0.027 0.000 0.930 352 K CB -0.332 32.195 32.500 0.046 0.000 0.716 352 K HN -0.020 nan 8.250 nan 0.000 0.444 353 S N -0.366 115.328 115.700 -0.010 0.000 2.382 353 S HA -0.105 4.366 4.470 0.001 0.000 0.228 353 S C 1.814 176.388 174.600 -0.043 0.000 1.027 353 S CA 1.742 59.920 58.200 -0.036 0.000 0.991 353 S CB -0.323 62.831 63.200 -0.077 0.000 0.823 353 S HN 0.420 nan 8.310 nan 0.000 0.469 354 T N 1.787 116.313 114.554 -0.046 0.000 2.770 354 T HA -0.078 4.273 4.350 0.001 0.000 0.258 354 T C 1.924 176.608 174.700 -0.026 0.000 1.039 354 T CA 1.042 63.115 62.100 -0.044 0.000 1.143 354 T CB -0.426 68.412 68.868 -0.050 0.000 0.866 354 T HN 0.397 nan 8.240 nan 0.000 0.428 355 Q N 1.206 120.997 119.800 -0.014 0.000 2.118 355 Q HA -0.213 4.128 4.340 0.001 0.000 0.211 355 Q C 0.949 176.947 176.000 -0.005 0.000 0.998 355 Q CA 1.564 57.364 55.803 -0.005 0.000 0.872 355 Q CB -0.159 28.582 28.738 0.006 0.000 0.925 355 Q HN 0.371 nan 8.270 nan 0.000 0.414 356 N N -0.482 118.215 118.700 -0.005 0.000 2.295 356 N HA 0.104 4.844 4.740 0.001 0.000 0.221 356 N C 0.012 175.517 175.510 -0.009 0.000 1.129 356 N CA 0.828 53.876 53.050 -0.003 0.000 0.836 356 N CB 0.657 39.147 38.487 0.004 0.000 1.040 356 N HN 0.412 nan 8.380 nan 0.000 0.494 357 G N 1.110 109.900 108.800 -0.016 0.000 2.395 357 G HA2 -0.275 3.686 3.960 0.001 0.000 0.300 357 G HA3 -0.275 3.686 3.960 0.001 0.000 0.300 357 G C -0.018 174.868 174.900 -0.023 0.000 0.998 357 G CA 0.190 45.277 45.100 -0.021 0.000 1.046 357 G HN 0.152 nan 8.290 nan 0.000 0.513 358 L N -1.164 120.042 121.223 -0.029 0.000 2.469 358 L HA 0.562 4.903 4.340 0.001 0.000 0.253 358 L C 1.824 178.669 176.870 -0.042 0.000 1.143 358 L CA -0.347 54.476 54.840 -0.029 0.000 0.804 358 L CB 0.409 42.451 42.059 -0.028 0.000 1.214 358 L HN 0.109 nan 8.230 nan 0.000 0.476 359 K N -0.230 120.148 120.400 -0.037 0.000 1.991 359 K HA -0.089 4.231 4.320 0.001 0.000 0.212 359 K C 0.491 177.050 176.600 -0.069 0.000 1.049 359 K CA 1.611 57.872 56.287 -0.043 0.000 0.932 359 K CB -0.099 32.384 32.500 -0.028 0.000 0.717 359 K HN 0.925 nan 8.250 nan 0.000 0.441 360 T N -4.647 109.854 114.554 -0.089 0.000 2.907 360 T HA 0.252 4.603 4.350 0.001 0.000 0.290 360 T C 0.943 175.523 174.700 -0.200 0.000 1.066 360 T CA -0.248 61.768 62.100 -0.141 0.000 1.012 360 T CB 1.434 70.222 68.868 -0.134 0.000 1.184 360 T HN 0.191 nan 8.240 nan 0.000 0.522 361 T N -2.180 112.193 114.554 -0.302 0.000 3.051 361 T HA 0.160 4.511 4.350 0.001 0.000 0.269 361 T C 1.389 175.853 174.700 -0.393 0.000 1.127 361 T CA 0.591 62.455 62.100 -0.393 0.000 1.107 361 T CB -0.653 67.793 68.868 -0.704 0.000 0.898 361 T HN 0.997 nan 8.240 nan 0.000 0.517 362 G N 1.338 109.855 108.800 -0.471 0.000 4.198 362 G HA2 0.412 4.373 3.960 0.001 0.000 0.282 362 G HA3 0.412 4.373 3.960 0.001 0.000 0.282 362 G C -0.056 174.618 174.900 -0.377 0.000 1.262 362 G CA -0.771 43.811 45.100 -0.864 0.000 1.473 362 G HN 0.520 nan 8.290 nan 0.000 0.624 363 E N -0.724 119.375 120.200 -0.169 0.000 2.494 363 E HA -0.321 4.030 4.350 0.001 0.000 0.249 363 E C 1.618 178.218 176.600 -0.001 0.000 1.184 363 E CA 0.563 56.946 56.400 -0.028 0.000 0.727 363 E CB -1.441 28.296 29.700 0.061 0.000 1.281 363 E HN 1.280 nan 8.360 nan 0.000 0.405 364 G N -0.708 108.067 108.800 -0.041 0.000 2.253 364 G HA2 -0.352 3.609 3.960 0.001 0.000 0.251 364 G HA3 -0.352 3.609 3.960 0.001 0.000 0.251 364 G C 0.440 175.357 174.900 0.028 0.000 0.998 364 G CA 0.512 45.605 45.100 -0.011 0.000 0.621 364 G HN 0.260 nan 8.290 nan 0.000 0.524 365 L N 0.261 121.538 121.223 0.091 0.000 2.475 365 L HA 0.461 4.802 4.340 0.001 0.000 0.253 365 L C 1.629 178.613 176.870 0.191 0.000 1.198 365 L CA 0.124 55.074 54.840 0.184 0.000 0.814 365 L CB 0.712 42.968 42.059 0.327 0.000 1.134 365 L HN 0.327 nan 8.230 nan 0.000 0.478 366 E N 0.460 120.744 120.200 0.140 0.000 2.057 366 E HA -0.009 4.342 4.350 0.001 0.000 0.191 366 E C -0.256 176.312 176.600 -0.052 0.000 0.959 366 E CA 0.196 56.556 56.400 -0.068 0.000 0.828 366 E CB 0.141 29.655 29.700 -0.311 0.000 0.800 366 E HN 0.477 nan 8.360 nan 0.000 0.460 367 W N -0.040 121.373 121.300 0.188 0.000 2.359 367 W HA 0.573 5.234 4.660 0.001 0.000 0.344 367 W C 0.343 176.572 176.519 -0.483 0.000 1.170 367 W CA -0.269 57.086 57.345 0.017 0.000 1.296 367 W CB 1.434 30.932 29.460 0.062 0.000 1.197 367 W HN 0.149 nan 8.180 nan 0.000 0.618 368 G N -0.232 108.180 108.800 -0.648 0.000 2.660 368 G HA2 0.542 4.503 3.960 0.001 0.000 0.290 368 G HA3 0.542 4.503 3.960 0.001 0.000 0.290 368 G C -2.322 172.222 174.900 -0.594 0.000 1.432 368 G CA -0.756 43.428 45.100 -1.526 0.000 0.807 368 G HN 0.533 nan 8.290 nan 0.000 0.485 369 V N 0.189 119.749 119.914 -0.590 0.000 2.876 369 V HA 0.867 4.988 4.120 0.001 0.000 0.312 369 V C -1.290 174.459 176.094 -0.574 0.000 1.085 369 V CA -0.967 61.023 62.300 -0.517 0.000 0.945 369 V CB 1.894 33.331 31.823 -0.643 0.000 1.017 369 V HN 0.916 nan 8.190 nan 0.000 0.428 370 L N 5.368 126.242 121.223 -0.581 0.000 2.381 370 L HA 0.709 5.049 4.340 0.001 0.000 0.274 370 L C -1.849 174.710 176.870 -0.519 0.000 0.988 370 L CA -0.286 54.311 54.840 -0.405 0.000 0.824 370 L CB 1.601 43.511 42.059 -0.247 0.000 1.263 370 L HN 0.632 nan 8.230 nan 0.000 0.410 371 F N 2.702 122.552 119.950 -0.167 0.000 2.495 371 F HA 0.752 5.279 4.527 0.001 0.000 0.327 371 F C 0.729 176.215 175.800 -0.523 0.000 1.103 371 F CA -0.703 57.108 58.000 -0.314 0.000 0.949 371 F CB 2.226 41.048 39.000 -0.296 0.000 1.142 371 F HN 0.441 nan 8.300 nan 0.000 0.457 372 G N 2.529 111.161 108.800 -0.279 0.000 2.513 372 G HA2 0.667 4.628 3.960 0.001 0.000 0.317 372 G HA3 0.667 4.628 3.960 0.001 0.000 0.317 372 G C -1.906 172.811 174.900 -0.304 0.000 1.277 372 G CA -0.429 44.503 45.100 -0.280 0.000 0.955 372 G HN 0.291 nan 8.290 nan 0.000 0.484 373 F N 0.733 120.820 119.950 0.230 0.000 2.540 373 F HA 0.861 5.388 4.527 0.001 0.000 0.317 373 F C 0.637 176.577 175.800 0.233 0.000 1.104 373 F CA -0.844 57.292 58.000 0.226 0.000 0.913 373 F CB 2.518 41.663 39.000 0.240 0.000 1.170 373 F HN 0.829 nan 8.300 nan 0.000 0.450 374 G N 1.013 110.119 108.800 0.510 0.000 2.561 374 G HA2 0.559 4.519 3.960 0.001 0.000 0.310 374 G HA3 0.559 4.519 3.960 0.001 0.000 0.310 374 G C -3.373 171.777 174.900 0.416 0.000 1.292 374 G CA -1.540 43.849 45.100 0.481 0.000 0.811 374 G HN 0.238 nan 8.290 nan 0.000 0.482 375 P HA 0.242 nan 4.420 nan 0.000 0.259 375 P C 0.736 178.167 177.300 0.218 0.000 1.163 375 P CA 2.013 65.264 63.100 0.252 0.000 0.760 375 P CB 0.857 32.688 31.700 0.219 0.000 0.762 376 G N 2.943 111.814 108.800 0.117 0.000 4.444 376 G HA2 -0.092 3.869 3.960 0.001 0.000 0.158 376 G HA3 -0.092 3.869 3.960 0.001 0.000 0.158 376 G C -0.487 174.432 174.900 0.032 0.000 1.789 376 G CA -0.365 44.762 45.100 0.045 0.000 0.886 376 G HN 0.597 nan 8.290 nan 0.000 0.284 377 L N 3.171 124.415 121.223 0.035 0.000 2.367 377 L HA 0.674 5.014 4.340 0.001 0.000 0.275 377 L C -0.318 176.554 176.870 0.003 0.000 1.129 377 L CA -0.003 54.870 54.840 0.055 0.000 0.839 377 L CB 1.248 43.344 42.059 0.061 0.000 1.133 377 L HN 0.268 nan 8.230 nan 0.000 0.453 378 T N 6.383 120.915 114.554 -0.037 0.000 2.867 378 T HA 0.554 4.904 4.350 0.001 0.000 0.282 378 T C -0.151 174.495 174.700 -0.090 0.000 1.000 378 T CA -0.226 61.733 62.100 -0.236 0.000 1.042 378 T CB 1.153 69.514 68.868 -0.845 0.000 0.973 378 T HN 0.431 nan 8.240 nan 0.000 0.465 379 I N 2.625 123.156 120.570 -0.064 0.000 2.436 379 I HA 0.338 4.508 4.170 0.001 0.000 0.289 379 I C -0.074 176.052 176.117 0.016 0.000 1.010 379 I CA -0.831 60.533 61.300 0.107 0.000 1.098 379 I CB 1.788 39.901 38.000 0.189 0.000 1.266 379 I HN 0.403 nan 8.210 nan 0.000 0.434 380 E N 4.689 124.916 120.200 0.046 0.000 2.166 380 E HA 0.459 4.810 4.350 0.001 0.000 0.275 380 E C -0.920 175.707 176.600 0.045 0.000 0.941 380 E CA -0.422 55.975 56.400 -0.005 0.000 0.784 380 E CB 2.474 32.181 29.700 0.011 0.000 1.115 380 E HN 0.440 nan 8.360 nan 0.000 0.399 381 T N 1.468 115.998 114.554 -0.039 0.000 2.829 381 T HA 0.467 4.818 4.350 0.001 0.000 0.280 381 T C -0.436 174.137 174.700 -0.212 0.000 0.999 381 T CA -0.574 61.461 62.100 -0.108 0.000 0.983 381 T CB 1.415 70.333 68.868 0.082 0.000 0.968 381 T HN 0.096 nan 8.240 nan 0.000 0.446 382 V N 3.428 123.178 119.914 -0.273 0.000 2.482 382 V HA 0.377 4.498 4.120 0.001 0.000 0.295 382 V C -0.173 175.804 176.094 -0.194 0.000 1.026 382 V CA -0.873 61.307 62.300 -0.200 0.000 0.856 382 V CB 1.862 33.574 31.823 -0.186 0.000 1.001 382 V HN 0.723 nan 8.190 nan 0.000 0.424 383 V N 6.754 126.626 119.914 -0.070 0.000 2.498 383 V HA 0.482 4.603 4.120 0.001 0.000 0.279 383 V C -0.013 176.086 176.094 0.009 0.000 1.048 383 V CA -0.089 62.148 62.300 -0.106 0.000 0.967 383 V CB 1.382 33.104 31.823 -0.168 0.000 0.988 383 V HN 0.639 nan 8.190 nan 0.000 0.473 384 L N 5.019 126.259 121.223 0.029 0.000 2.323 384 L HA 0.730 5.070 4.340 0.001 0.000 0.265 384 L C -0.224 176.824 176.870 0.297 0.000 1.012 384 L CA -0.815 54.108 54.840 0.139 0.000 0.820 384 L CB 2.215 44.322 42.059 0.081 0.000 1.334 384 L HN 0.526 nan 8.230 nan 0.000 0.427 385 R N 0.521 121.235 120.500 0.355 0.000 2.561 385 R HA 0.483 4.823 4.340 0.001 0.000 0.297 385 R C -0.373 176.143 176.300 0.359 0.000 0.969 385 R CA -0.382 55.851 56.100 0.221 0.000 0.879 385 R CB 1.927 32.196 30.300 -0.052 0.000 1.178 385 R HN 0.841 nan 8.270 nan 0.000 0.445 386 S N 1.724 117.639 115.700 0.358 0.000 2.606 386 S HA 0.355 4.826 4.470 0.001 0.000 0.257 386 S C -0.056 174.492 174.600 -0.087 0.000 1.327 386 S CA -0.590 57.672 58.200 0.102 0.000 0.984 386 S CB 1.231 64.399 63.200 -0.054 0.000 0.941 386 S HN 0.282 nan 8.310 nan 0.000 0.576 387 V N 0.670 120.450 119.914 -0.224 0.000 2.656 387 V HA 0.695 4.816 4.120 0.001 0.000 0.307 387 V C 0.383 176.373 176.094 -0.173 0.000 1.051 387 V CA -0.787 61.400 62.300 -0.188 0.000 0.893 387 V CB 1.423 33.115 31.823 -0.219 0.000 0.999 387 V HN 1.234 nan 8.190 nan 0.000 0.426 388 A N 5.361 128.107 122.820 -0.123 0.000 2.524 388 A HA 0.554 4.875 4.320 0.001 0.000 0.250 388 A C -0.061 177.463 177.584 -0.100 0.000 1.078 388 A CA 0.207 52.184 52.037 -0.100 0.000 0.761 388 A CB -0.208 18.747 19.000 -0.074 0.000 1.012 388 A HN 0.716 nan 8.150 nan 0.000 0.500 389 I N 0.000 120.513 120.570 -0.095 0.000 2.984 389 I HA 0.000 4.171 4.170 0.001 0.000 0.288 389 I CA 0.000 61.248 61.300 -0.086 0.000 1.566 389 I CB 0.000 37.948 38.000 -0.087 0.000 1.214 389 I HN 0.000 nan 8.210 nan 0.000 0.494