REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1d6i_1_A DATA FIRST_RESID 2 DATA SEQUENCE VSVSEIRKAQ RAEGPATILA IGTANPANCV EQSTYPDFYF KITNSEHKTE DATA SEQUENCE LKEKFQRMCD KSMIKRRYMY LTEEILKENP NVCEYMAPSL DARQDMVVVE DATA SEQUENCE VPRLGKEAAV KAIKEWGQPK SKITHLIVCT TSGVDMPGAD YQLTKLLGLR DATA SEQUENCE PYVKRYMMYQ QGXFAGGTVL RLAKDLAENN KGARVLVVCS EVTAVTFRGP DATA SEQUENCE SDTHLDSLVG QALFGDGAAA LIVGSDPVPE IEKPIFEMVW TAQTIAPDSE DATA SEQUENCE GAIDGHLREA GLTFHLLKDV PGIVSKNITK ALVEAFEPLG ISDYNSIFWI DATA SEQUENCE AQPGGPAILD QVEQKLALKP EKMNATREVL SEYGNMSSAC VLFILDEMRK DATA SEQUENCE KSTQNGLKTT GEGLEWGVLF GFGPGLTIET VVLRSVAI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.095 176.094 0.002 0.000 1.182 2 V CA 0.000 62.301 62.300 0.001 0.000 1.235 2 V CB 0.000 31.824 31.823 0.001 0.000 1.184 3 S N 2.561 118.262 115.700 0.003 0.000 2.410 3 S HA 0.417 4.887 4.470 0.000 0.000 0.304 3 S C 0.824 175.426 174.600 0.004 0.000 1.095 3 S CA -0.303 57.899 58.200 0.003 0.000 1.089 3 S CB 1.356 64.558 63.200 0.003 0.000 0.968 3 S HN 0.618 nan 8.310 nan 0.000 0.480 4 V N 5.304 125.221 119.914 0.005 0.000 2.626 4 V HA -0.120 4.000 4.120 0.000 0.000 0.252 4 V C 2.442 178.540 176.094 0.006 0.000 1.067 4 V CA 2.181 64.484 62.300 0.006 0.000 1.081 4 V CB -0.833 30.994 31.823 0.006 0.000 0.686 4 V HN 0.976 nan 8.190 nan 0.000 0.468 5 S N -0.343 115.360 115.700 0.006 0.000 2.406 5 S HA -0.142 4.328 4.470 0.000 0.000 0.228 5 S C 1.748 176.352 174.600 0.007 0.000 1.020 5 S CA 1.005 59.209 58.200 0.006 0.000 0.965 5 S CB -0.294 62.910 63.200 0.006 0.000 0.798 5 S HN 0.697 nan 8.310 nan 0.000 0.488 6 E N 1.247 121.451 120.200 0.006 0.000 2.072 6 E HA -0.008 4.342 4.350 0.000 0.000 0.191 6 E C 1.989 178.594 176.600 0.007 0.000 0.985 6 E CA 1.091 57.494 56.400 0.006 0.000 0.801 6 E CB -0.324 29.379 29.700 0.005 0.000 0.750 6 E HN 0.528 nan 8.360 nan 0.000 0.452 7 I N 0.709 121.283 120.570 0.007 0.000 2.202 7 I HA -0.254 3.916 4.170 0.000 0.000 0.242 7 I C 2.677 178.801 176.117 0.011 0.000 1.091 7 I CA 0.913 62.218 61.300 0.008 0.000 1.368 7 I CB -0.116 37.889 38.000 0.008 0.000 1.058 7 I HN -0.010 nan 8.210 nan 0.000 0.410 8 R N 1.647 122.153 120.500 0.010 0.000 2.081 8 R HA -0.230 4.110 4.340 0.000 0.000 0.235 8 R C 2.183 178.489 176.300 0.011 0.000 1.131 8 R CA 1.738 57.846 56.100 0.012 0.000 0.960 8 R CB -0.291 30.015 30.300 0.010 0.000 0.856 8 R HN 0.053 nan 8.270 nan 0.000 0.436 9 K N 0.009 120.415 120.400 0.010 0.000 2.097 9 K HA 0.025 4.345 4.320 0.000 0.000 0.206 9 K C 1.606 178.213 176.600 0.011 0.000 1.049 9 K CA 1.851 58.144 56.287 0.010 0.000 0.933 9 K CB -0.468 32.036 32.500 0.008 0.000 0.717 9 K HN 0.237 nan 8.250 nan 0.000 0.442 10 A N -0.029 122.798 122.820 0.011 0.000 2.169 10 A HA -0.004 4.316 4.320 0.000 0.000 0.212 10 A C 1.994 179.588 177.584 0.016 0.000 1.153 10 A CA 0.885 52.929 52.037 0.012 0.000 0.756 10 A CB -0.296 18.710 19.000 0.011 0.000 0.813 10 A HN 0.506 nan 8.150 nan 0.000 0.471 11 Q N 0.023 119.833 119.800 0.018 0.000 2.302 11 Q HA -0.015 4.325 4.340 0.000 0.000 0.202 11 Q C 0.897 176.913 176.000 0.026 0.000 0.936 11 Q CA 0.052 55.869 55.803 0.024 0.000 0.886 11 Q CB 0.110 28.863 28.738 0.025 0.000 0.986 11 Q HN 0.794 nan 8.270 nan 0.000 0.487 12 R N -0.351 120.161 120.500 0.019 0.000 2.500 12 R HA 0.610 4.950 4.340 0.000 0.000 0.275 12 R C -0.499 175.808 176.300 0.012 0.000 1.051 12 R CA -0.080 56.028 56.100 0.014 0.000 1.088 12 R CB 0.888 31.194 30.300 0.009 0.000 1.063 12 R HN -0.075 nan 8.270 nan 0.000 0.511 13 A N 1.102 123.925 122.820 0.006 0.000 2.240 13 A HA 0.161 4.481 4.320 0.000 0.000 0.292 13 A C 0.547 178.134 177.584 0.004 0.000 1.121 13 A CA -0.271 51.769 52.037 0.005 0.000 0.851 13 A CB 0.782 19.780 19.000 -0.004 0.000 1.167 13 A HN 0.957 nan 8.150 nan 0.000 0.503 14 E N -1.195 119.009 120.200 0.006 0.000 2.207 14 E HA 0.276 4.626 4.350 0.000 0.000 0.197 14 E C 0.988 177.592 176.600 0.007 0.000 0.914 14 E CA 0.955 57.359 56.400 0.007 0.000 0.914 14 E CB -0.030 29.676 29.700 0.010 0.000 0.893 14 E HN 0.816 nan 8.360 nan 0.000 0.479 15 G N 0.665 109.468 108.800 0.006 0.000 2.557 15 G HA2 0.465 4.425 3.960 0.000 0.000 0.302 15 G HA3 0.465 4.425 3.960 0.000 0.000 0.302 15 G C -2.436 172.466 174.900 0.003 0.000 1.311 15 G CA -1.338 43.767 45.100 0.008 0.000 1.030 15 G HN 0.086 nan 8.290 nan 0.000 0.509 16 P HA 0.281 nan 4.420 nan 0.000 0.271 16 P C -0.127 177.169 177.300 -0.007 0.000 1.216 16 P CA 0.020 63.124 63.100 0.007 0.000 0.776 16 P CB 0.932 32.645 31.700 0.022 0.000 0.881 17 A N 3.543 126.351 122.820 -0.020 0.000 2.524 17 A HA 0.347 4.667 4.320 0.000 0.000 0.250 17 A C 0.368 177.938 177.584 -0.023 0.000 1.078 17 A CA 0.557 52.570 52.037 -0.039 0.000 0.761 17 A CB -0.627 18.334 19.000 -0.064 0.000 1.012 17 A HN 0.529 nan 8.150 nan 0.000 0.500 18 T N 3.287 117.823 114.554 -0.030 0.000 2.841 18 T HA 0.474 4.824 4.350 0.000 0.000 0.283 18 T C -0.035 174.649 174.700 -0.027 0.000 1.000 18 T CA -0.177 61.916 62.100 -0.012 0.000 0.977 18 T CB 0.917 69.779 68.868 -0.011 0.000 0.979 18 T HN 0.466 nan 8.240 nan 0.000 0.446 19 I N 3.847 124.425 120.570 0.013 0.000 2.396 19 I HA 0.169 4.339 4.170 0.000 0.000 0.289 19 I C 0.735 176.839 176.117 -0.023 0.000 1.056 19 I CA -0.010 61.291 61.300 0.001 0.000 1.365 19 I CB 0.678 38.733 38.000 0.091 0.000 1.407 19 I HN 0.574 nan 8.210 nan 0.000 0.509 20 L N 6.602 127.778 121.223 -0.078 0.000 2.731 20 L HA 0.543 4.883 4.340 0.000 0.000 0.240 20 L C 0.481 177.334 176.870 -0.028 0.000 1.120 20 L CA -0.011 54.799 54.840 -0.049 0.000 0.913 20 L CB 0.160 42.184 42.059 -0.057 0.000 1.213 20 L HN 0.712 nan 8.230 nan 0.000 0.515 21 A N 0.745 123.524 122.820 -0.067 0.000 2.582 21 A HA 0.747 5.067 4.320 0.000 0.000 0.297 21 A C -1.516 176.033 177.584 -0.059 0.000 1.059 21 A CA -0.311 51.706 52.037 -0.032 0.000 0.705 21 A CB 1.093 20.099 19.000 0.009 0.000 1.279 21 A HN 0.045 nan 8.150 nan 0.000 0.404 22 I N 1.302 121.841 120.570 -0.053 0.000 2.534 22 I HA 0.636 4.806 4.170 0.000 0.000 0.288 22 I C 0.418 176.466 176.117 -0.114 0.000 1.077 22 I CA -0.456 60.792 61.300 -0.086 0.000 1.051 22 I CB 2.579 40.534 38.000 -0.075 0.000 1.234 22 I HN 0.862 nan 8.210 nan 0.000 0.425 23 G N 2.839 111.550 108.800 -0.148 0.000 2.524 23 G HA2 0.757 4.717 3.960 0.000 0.000 0.310 23 G HA3 0.757 4.717 3.960 0.000 0.000 0.310 23 G C -0.789 173.944 174.900 -0.277 0.000 1.279 23 G CA -0.493 44.507 45.100 -0.166 0.000 0.974 23 G HN 0.554 nan 8.290 nan 0.000 0.484 24 T N -1.955 112.393 114.554 -0.344 0.000 2.907 24 T HA 0.888 5.239 4.350 0.000 0.000 0.290 24 T C -0.401 174.165 174.700 -0.224 0.000 1.066 24 T CA -0.452 61.342 62.100 -0.510 0.000 1.012 24 T CB 2.188 70.330 68.868 -1.211 0.000 1.184 24 T HN 1.968 nan 8.240 nan 0.000 0.522 25 A N 1.477 124.248 122.820 -0.082 0.000 2.577 25 A HA 0.745 5.065 4.320 0.000 0.000 0.297 25 A C -1.502 176.147 177.584 0.108 0.000 1.060 25 A CA -1.067 50.981 52.037 0.018 0.000 0.697 25 A CB 1.085 20.089 19.000 0.006 0.000 1.281 25 A HN 0.900 nan 8.150 nan 0.000 0.402 26 N N 1.151 119.870 118.700 0.031 0.000 2.321 26 N HA 0.756 5.497 4.740 0.000 0.000 0.290 26 N C -3.097 172.437 175.510 0.039 0.000 1.212 26 N CA -1.368 51.686 53.050 0.008 0.000 0.767 26 N CB 1.698 40.049 38.487 -0.227 0.000 1.494 26 N HN 0.395 nan 8.380 nan 0.000 0.479 27 P HA 0.092 nan 4.420 nan 0.000 0.270 27 P C 0.030 177.441 177.300 0.185 0.000 1.223 27 P CA -0.215 62.982 63.100 0.161 0.000 0.785 27 P CB 0.560 32.387 31.700 0.212 0.000 0.923 28 A N 2.116 125.020 122.820 0.139 0.000 1.902 28 A HA -0.164 4.156 4.320 0.000 0.000 0.217 28 A C 1.200 178.884 177.584 0.167 0.000 1.181 28 A CA 1.295 53.418 52.037 0.143 0.000 0.623 28 A CB -1.300 17.744 19.000 0.074 0.000 0.818 28 A HN 0.697 nan 8.150 nan 0.000 0.443 29 N N 0.002 118.762 118.700 0.099 0.000 2.423 29 N HA 0.073 4.813 4.740 0.000 0.000 0.275 29 N C -0.645 174.853 175.510 -0.020 0.000 1.283 29 N CA 0.058 53.122 53.050 0.023 0.000 0.932 29 N CB -0.133 38.335 38.487 -0.031 0.000 1.185 29 N HN 0.292 nan 8.380 nan 0.000 0.483 30 C N 5.394 124.622 119.300 -0.120 0.000 2.281 30 C HA 0.462 4.922 4.460 0.000 0.000 0.336 30 C C -0.260 174.533 174.990 -0.328 0.000 1.217 30 C CA -0.641 58.126 59.018 -0.417 0.000 1.730 30 C CB -1.266 26.211 27.740 -0.437 0.000 2.338 30 C HN 0.504 nan 8.230 nan 0.000 0.521 31 V N 7.982 127.682 119.914 -0.356 0.000 2.333 31 V HA 0.310 4.430 4.120 0.000 0.000 0.274 31 V C 0.172 176.110 176.094 -0.260 0.000 1.028 31 V CA -0.319 61.813 62.300 -0.280 0.000 0.851 31 V CB 1.028 32.685 31.823 -0.277 0.000 1.000 31 V HN 0.748 nan 8.190 nan 0.000 0.456 32 E N 3.176 123.274 120.200 -0.170 0.000 2.360 32 E HA 0.049 4.399 4.350 0.000 0.000 0.269 32 E C 0.649 177.216 176.600 -0.054 0.000 1.022 32 E CA -0.051 56.277 56.400 -0.119 0.000 0.887 32 E CB 1.513 31.172 29.700 -0.068 0.000 0.990 32 E HN 0.632 nan 8.360 nan 0.000 0.426 33 Q N 2.254 122.010 119.800 -0.074 0.000 2.123 33 Q HA -0.131 4.210 4.340 0.000 0.000 0.199 33 Q C 1.864 177.888 176.000 0.041 0.000 0.966 33 Q CA 1.761 57.543 55.803 -0.034 0.000 0.845 33 Q CB -0.072 28.613 28.738 -0.089 0.000 0.907 33 Q HN 0.591 nan 8.270 nan 0.000 0.439 34 S N -1.264 114.445 115.700 0.015 0.000 2.400 34 S HA -0.149 4.321 4.470 0.000 0.000 0.232 34 S C 1.763 176.408 174.600 0.075 0.000 1.025 34 S CA 1.511 59.727 58.200 0.028 0.000 0.993 34 S CB -0.765 62.440 63.200 0.007 0.000 0.808 34 S HN 0.525 nan 8.310 nan 0.000 0.478 35 T N -3.345 111.273 114.554 0.108 0.000 3.092 35 T HA 0.274 4.625 4.350 0.000 0.000 0.258 35 T C 1.155 176.016 174.700 0.269 0.000 1.031 35 T CA -0.316 61.874 62.100 0.151 0.000 0.925 35 T CB -0.450 68.488 68.868 0.117 0.000 1.036 35 T HN 0.310 nan 8.240 nan 0.000 0.544 36 Y N 3.759 124.153 120.300 0.156 0.000 2.145 36 Y HA 0.083 4.633 4.550 0.000 0.000 0.286 36 Y C -0.972 175.238 175.900 0.516 0.000 1.145 36 Y CA 0.934 59.213 58.100 0.297 0.000 1.148 36 Y CB -1.161 37.433 38.460 0.222 0.000 0.981 36 Y HN 0.186 nan 8.280 nan 0.000 0.507 37 P HA -0.156 nan 4.420 nan 0.000 0.216 37 P C 1.144 178.691 177.300 0.412 0.000 1.153 37 P CA 2.175 65.623 63.100 0.580 0.000 0.858 37 P CB 0.036 31.975 31.700 0.398 0.000 0.789 38 D N -1.341 119.219 120.400 0.267 0.000 2.097 38 D HA -0.145 4.495 4.640 0.000 0.000 0.195 38 D C 1.787 178.208 176.300 0.202 0.000 0.989 38 D CA 0.902 55.020 54.000 0.198 0.000 0.827 38 D CB -1.049 39.846 40.800 0.159 0.000 0.966 38 D HN 0.125 nan 8.370 nan 0.000 0.456 39 F N 0.409 120.410 119.950 0.085 0.000 2.102 39 F HA -0.273 4.255 4.527 0.000 0.000 0.298 39 F C 2.346 178.146 175.800 0.001 0.000 1.105 39 F CA 1.257 59.286 58.000 0.049 0.000 1.239 39 F CB -0.523 38.527 39.000 0.084 0.000 0.991 39 F HN -0.051 nan 8.300 nan 0.000 0.474 40 Y N 0.028 120.238 120.300 -0.150 0.000 2.097 40 Y HA -0.260 4.290 4.550 0.000 0.000 0.282 40 Y C 2.098 177.810 175.900 -0.314 0.000 1.152 40 Y CA 2.013 59.909 58.100 -0.339 0.000 1.136 40 Y CB -1.175 36.961 38.460 -0.540 0.000 0.975 40 Y HN 0.107 nan 8.280 nan 0.000 0.498 41 F N 0.660 120.429 119.950 -0.302 0.000 2.216 41 F HA -0.154 4.373 4.527 0.000 0.000 0.300 41 F C 2.302 177.917 175.800 -0.307 0.000 1.085 41 F CA 1.650 59.433 58.000 -0.360 0.000 1.326 41 F CB -0.297 38.610 39.000 -0.154 0.000 1.027 41 F HN 0.011 nan 8.300 nan 0.000 0.497 42 K N -0.313 120.017 120.400 -0.117 0.000 2.007 42 K HA -0.135 4.185 4.320 0.000 0.000 0.206 42 K C 1.989 178.442 176.600 -0.245 0.000 1.047 42 K CA 1.357 57.557 56.287 -0.144 0.000 0.937 42 K CB -0.603 31.822 32.500 -0.125 0.000 0.718 42 K HN 0.162 nan 8.250 nan 0.000 0.438 43 I N 1.845 122.175 120.570 -0.400 0.000 2.756 43 I HA -0.165 4.005 4.170 0.000 0.000 0.262 43 I C 1.648 177.605 176.117 -0.266 0.000 1.225 43 I CA 1.334 62.412 61.300 -0.370 0.000 1.472 43 I CB -0.115 37.541 38.000 -0.573 0.000 1.094 43 I HN 0.189 nan 8.210 nan 0.000 0.454 44 T N -3.080 111.247 114.554 -0.379 0.000 3.134 44 T HA 0.196 4.546 4.350 0.000 0.000 0.260 44 T C 0.647 175.182 174.700 -0.274 0.000 1.027 44 T CA -0.181 61.694 62.100 -0.374 0.000 0.913 44 T CB -0.535 67.896 68.868 -0.728 0.000 1.046 44 T HN 0.284 nan 8.240 nan 0.000 0.553 45 N N 1.110 119.692 118.700 -0.196 0.000 2.716 45 N HA -0.139 4.601 4.740 0.000 0.000 0.250 45 N C 0.012 175.513 175.510 -0.016 0.000 1.033 45 N CA 0.995 53.999 53.050 -0.077 0.000 0.727 45 N CB -1.790 36.673 38.487 -0.039 0.000 0.950 45 N HN 0.550 nan 8.380 nan 0.000 0.541 46 S N -0.996 114.637 115.700 -0.111 0.000 2.754 46 S HA 0.130 4.600 4.470 0.000 0.000 0.247 46 S C 1.226 175.798 174.600 -0.046 0.000 1.031 46 S CA -0.674 57.431 58.200 -0.158 0.000 1.014 46 S CB 0.714 63.715 63.200 -0.332 0.000 0.918 46 S HN 0.267 nan 8.310 nan 0.000 0.519 47 E N 1.921 122.161 120.200 0.066 0.000 2.209 47 E HA -0.213 4.138 4.350 0.000 0.000 0.196 47 E C 1.600 178.227 176.600 0.045 0.000 0.993 47 E CA 1.173 57.623 56.400 0.083 0.000 0.819 47 E CB -0.233 29.514 29.700 0.078 0.000 0.745 47 E HN 0.792 nan 8.360 nan 0.000 0.477 48 H N 0.388 119.483 119.070 0.041 0.000 2.547 48 H HA 0.123 4.679 4.556 0.000 0.000 0.272 48 H C 0.290 175.637 175.328 0.031 0.000 0.989 48 H CA 0.334 56.396 56.048 0.023 0.000 1.214 48 H CB -0.175 29.594 29.762 0.011 0.000 1.389 48 H HN -0.081 nan 8.280 nan 0.000 0.577 49 K N 2.162 122.309 120.400 -0.421 0.000 2.307 49 K HA 0.120 4.440 4.320 0.000 0.000 0.240 49 K C 0.485 177.015 176.600 -0.117 0.000 1.214 49 K CA -0.169 55.987 56.287 -0.219 0.000 1.149 49 K CB 0.641 33.030 32.500 -0.186 0.000 1.668 49 K HN 0.095 nan 8.250 nan 0.000 0.314 50 T N 1.185 115.685 114.554 -0.090 0.000 2.652 50 T HA -0.179 4.171 4.350 0.000 0.000 0.267 50 T C 1.550 176.185 174.700 -0.109 0.000 1.039 50 T CA 1.273 63.311 62.100 -0.103 0.000 1.153 50 T CB 0.040 68.877 68.868 -0.050 0.000 0.863 50 T HN 0.514 nan 8.240 nan 0.000 0.428 51 E N 0.237 120.401 120.200 -0.059 0.000 2.085 51 E HA -0.134 4.216 4.350 0.000 0.000 0.194 51 E C 2.192 178.771 176.600 -0.034 0.000 0.994 51 E CA 0.926 57.303 56.400 -0.038 0.000 0.801 51 E CB -0.238 29.454 29.700 -0.013 0.000 0.743 51 E HN 0.193 nan 8.360 nan 0.000 0.453 52 L N 1.703 122.916 121.223 -0.018 0.000 2.046 52 L HA -0.172 4.168 4.340 0.000 0.000 0.208 52 L C 2.209 179.070 176.870 -0.015 0.000 1.077 52 L CA 1.822 56.701 54.840 0.066 0.000 0.747 52 L CB -0.355 41.809 42.059 0.175 0.000 0.896 52 L HN -0.084 nan 8.230 nan 0.000 0.432 53 K N -0.627 119.517 120.400 -0.426 0.000 2.148 53 K HA -0.195 4.125 4.320 0.000 0.000 0.204 53 K C 1.920 178.311 176.600 -0.349 0.000 1.050 53 K CA 1.539 57.191 56.287 -1.058 0.000 0.942 53 K CB 0.040 31.811 32.500 -1.214 0.000 0.724 53 K HN 0.461 nan 8.250 nan 0.000 0.446 54 E N 0.222 120.312 120.200 -0.183 0.000 2.107 54 E HA -0.153 4.197 4.350 0.000 0.000 0.191 54 E C 1.884 178.481 176.600 -0.004 0.000 0.982 54 E CA 1.013 57.368 56.400 -0.076 0.000 0.809 54 E CB 0.165 29.830 29.700 -0.059 0.000 0.756 54 E HN 0.163 nan 8.360 nan 0.000 0.459 55 K N 0.012 120.433 120.400 0.036 0.000 2.026 55 K HA -0.162 4.158 4.320 0.000 0.000 0.208 55 K C 1.846 178.548 176.600 0.170 0.000 1.048 55 K CA 1.093 57.438 56.287 0.097 0.000 0.929 55 K CB -0.152 32.423 32.500 0.124 0.000 0.713 55 K HN 0.036 nan 8.250 nan 0.000 0.439 56 F N 1.836 121.823 119.950 0.062 0.000 2.171 56 F HA -0.193 4.334 4.527 0.000 0.000 0.300 56 F C 2.386 178.238 175.800 0.087 0.000 1.090 56 F CA 1.615 59.700 58.000 0.141 0.000 1.293 56 F CB -0.405 38.805 39.000 0.349 0.000 1.013 56 F HN 0.112 nan 8.300 nan 0.000 0.486 57 Q N 0.614 120.447 119.800 0.055 0.000 2.124 57 Q HA -0.172 4.168 4.340 0.000 0.000 0.202 57 Q C 2.281 178.238 176.000 -0.072 0.000 0.977 57 Q CA 1.810 57.590 55.803 -0.040 0.000 0.850 57 Q CB -0.212 28.517 28.738 -0.016 0.000 0.901 57 Q HN 0.383 nan 8.270 nan 0.000 0.429 58 R N -0.688 119.790 120.500 -0.036 0.000 2.073 58 R HA -0.080 4.261 4.340 0.000 0.000 0.234 58 R C 2.469 178.736 176.300 -0.055 0.000 1.134 58 R CA 1.712 57.793 56.100 -0.031 0.000 0.952 58 R CB -0.433 29.866 30.300 -0.002 0.000 0.850 58 R HN 0.364 nan 8.270 nan 0.000 0.433 59 M N 0.175 119.736 119.600 -0.065 0.000 2.080 59 M HA -0.239 4.241 4.480 0.000 0.000 0.260 59 M C 2.553 178.750 176.300 -0.172 0.000 1.068 59 M CA 1.527 56.774 55.300 -0.087 0.000 1.109 59 M CB -0.393 32.169 32.600 -0.062 0.000 1.342 59 M HN 0.286 nan 8.290 nan 0.000 0.405 60 C N 0.363 119.482 119.300 -0.301 0.000 2.453 60 C HA -0.143 4.317 4.460 0.000 0.000 0.277 60 C C 2.229 177.135 174.990 -0.140 0.000 1.262 60 C CA 0.864 59.719 59.018 -0.273 0.000 1.718 60 C CB -1.027 26.523 27.740 -0.317 0.000 2.031 60 C HN 0.541 nan 8.230 nan 0.000 0.480 61 D N 0.601 120.937 120.400 -0.107 0.000 2.144 61 D HA -0.111 4.529 4.640 0.000 0.000 0.199 61 D C 2.102 178.370 176.300 -0.054 0.000 0.984 61 D CA 1.184 55.146 54.000 -0.065 0.000 0.834 61 D CB -0.376 40.396 40.800 -0.047 0.000 0.955 61 D HN 0.502 nan 8.370 nan 0.000 0.465 62 K N 0.324 120.692 120.400 -0.053 0.000 2.432 62 K HA 0.003 4.324 4.320 0.000 0.000 0.196 62 K C 1.990 178.567 176.600 -0.038 0.000 1.038 62 K CA 0.413 56.678 56.287 -0.036 0.000 0.986 62 K CB 0.217 32.702 32.500 -0.024 0.000 0.782 62 K HN 0.078 nan 8.250 nan 0.000 0.485 63 S N 0.566 116.232 115.700 -0.056 0.000 2.423 63 S HA -0.109 4.361 4.470 0.000 0.000 0.231 63 S C 1.073 175.644 174.600 -0.048 0.000 1.014 63 S CA 0.587 58.753 58.200 -0.057 0.000 0.965 63 S CB -0.119 63.030 63.200 -0.085 0.000 0.785 63 S HN 0.251 nan 8.310 nan 0.000 0.495 64 M N -0.464 119.108 119.600 -0.046 0.000 2.818 64 M HA -0.103 4.377 4.480 0.000 0.000 0.204 64 M C -0.668 175.605 176.300 -0.045 0.000 0.552 64 M CA 0.563 55.841 55.300 -0.037 0.000 0.687 64 M CB -2.560 30.026 32.600 -0.023 0.000 2.512 64 M HN 0.479 nan 8.290 nan 0.000 0.563 65 I N -0.365 120.167 120.570 -0.064 0.000 2.378 65 I HA 0.193 4.363 4.170 0.000 0.000 0.291 65 I C 1.323 177.387 176.117 -0.088 0.000 0.992 65 I CA -0.418 60.835 61.300 -0.078 0.000 1.154 65 I CB 1.933 39.872 38.000 -0.101 0.000 1.315 65 I HN 0.144 nan 8.210 nan 0.000 0.448 66 K N 5.148 125.493 120.400 -0.092 0.000 2.128 66 K HA 0.174 4.494 4.320 0.000 0.000 0.202 66 K C 0.171 176.690 176.600 -0.135 0.000 1.050 66 K CA 0.725 56.954 56.287 -0.097 0.000 0.966 66 K CB 0.437 32.884 32.500 -0.087 0.000 0.759 66 K HN 0.590 nan 8.250 nan 0.000 0.454 67 R N -0.606 119.788 120.500 -0.178 0.000 2.741 67 R HA 0.479 4.819 4.340 0.000 0.000 0.274 67 R C -1.259 174.872 176.300 -0.282 0.000 1.029 67 R CA -1.034 54.913 56.100 -0.255 0.000 0.880 67 R CB 1.366 31.468 30.300 -0.330 0.000 1.264 67 R HN -0.159 nan 8.270 nan 0.000 0.465 68 R N 0.068 120.353 120.500 -0.358 0.000 2.707 68 R HA 0.391 4.731 4.340 0.000 0.000 0.272 68 R C -1.592 174.481 176.300 -0.379 0.000 1.011 68 R CA -0.875 55.072 56.100 -0.255 0.000 0.893 68 R CB 2.057 32.253 30.300 -0.173 0.000 1.233 68 R HN 0.488 nan 8.270 nan 0.000 0.464 69 Y N 1.491 121.771 120.300 -0.032 0.000 2.330 69 Y HA 0.506 5.056 4.550 0.000 0.000 0.336 69 Y C 0.248 176.162 175.900 0.023 0.000 1.036 69 Y CA -0.438 57.664 58.100 0.004 0.000 1.125 69 Y CB 1.509 40.006 38.460 0.063 0.000 1.194 69 Y HN 0.198 nan 8.280 nan 0.000 0.469 70 M N 2.841 122.518 119.600 0.129 0.000 2.393 70 M HA 0.187 4.668 4.480 0.000 0.000 0.299 70 M C 0.058 176.443 176.300 0.142 0.000 1.103 70 M CA -0.837 54.539 55.300 0.127 0.000 0.910 70 M CB 1.987 34.627 32.600 0.066 0.000 1.659 70 M HN 0.866 nan 8.290 nan 0.000 0.445 71 Y N 3.280 123.610 120.300 0.051 0.000 2.242 71 Y HA 0.140 4.690 4.550 0.000 0.000 0.291 71 Y C 0.178 176.085 175.900 0.012 0.000 1.137 71 Y CA 1.076 59.199 58.100 0.038 0.000 1.181 71 Y CB 0.352 38.835 38.460 0.038 0.000 0.989 71 Y HN 0.517 nan 8.280 nan 0.000 0.527 72 L N 3.083 124.378 121.223 0.119 0.000 2.477 72 L HA 0.126 4.466 4.340 0.000 0.000 0.272 72 L C 0.489 177.310 176.870 -0.081 0.000 1.157 72 L CA 0.236 55.053 54.840 -0.039 0.000 0.889 72 L CB 0.295 42.298 42.059 -0.093 0.000 1.158 72 L HN 0.314 nan 8.230 nan 0.000 0.473 73 T N -1.793 112.694 114.554 -0.111 0.000 2.927 73 T HA 0.212 4.562 4.350 0.000 0.000 0.286 73 T C 0.751 175.494 174.700 0.072 0.000 1.040 73 T CA -0.769 61.317 62.100 -0.024 0.000 1.010 73 T CB 1.860 70.682 68.868 -0.077 0.000 1.177 73 T HN 0.652 nan 8.240 nan 0.000 0.546 74 E N 0.174 120.478 120.200 0.174 0.000 2.077 74 E HA -0.237 4.113 4.350 0.000 0.000 0.193 74 E C 1.818 178.450 176.600 0.053 0.000 0.989 74 E CA 1.563 58.076 56.400 0.188 0.000 0.800 74 E CB -0.099 29.754 29.700 0.255 0.000 0.746 74 E HN 0.824 nan 8.360 nan 0.000 0.452 75 E N 0.300 120.515 120.200 0.026 0.000 2.051 75 E HA -0.199 4.151 4.350 0.000 0.000 0.192 75 E C 2.155 178.743 176.600 -0.020 0.000 0.991 75 E CA 1.486 57.885 56.400 -0.002 0.000 0.799 75 E CB -0.112 29.580 29.700 -0.014 0.000 0.748 75 E HN 0.411 nan 8.360 nan 0.000 0.449 76 I N 0.776 121.320 120.570 -0.043 0.000 2.315 76 I HA -0.253 3.917 4.170 0.000 0.000 0.248 76 I C 2.365 178.462 176.117 -0.033 0.000 1.117 76 I CA 0.695 61.967 61.300 -0.047 0.000 1.404 76 I CB -0.118 37.823 38.000 -0.099 0.000 1.071 76 I HN 0.215 nan 8.210 nan 0.000 0.419 77 L N 1.017 122.212 121.223 -0.047 0.000 2.201 77 L HA -0.188 4.153 4.340 0.000 0.000 0.212 77 L C 2.603 179.455 176.870 -0.031 0.000 1.105 77 L CA 1.068 55.872 54.840 -0.061 0.000 0.775 77 L CB -0.529 41.474 42.059 -0.094 0.000 0.913 77 L HN 0.296 nan 8.230 nan 0.000 0.440 78 K N 0.914 121.299 120.400 -0.024 0.000 2.432 78 K HA -0.114 4.206 4.320 0.000 0.000 0.196 78 K C 1.008 177.602 176.600 -0.011 0.000 1.038 78 K CA 1.103 57.378 56.287 -0.020 0.000 0.986 78 K CB 0.205 32.695 32.500 -0.017 0.000 0.782 78 K HN 0.451 nan 8.250 nan 0.000 0.485 79 E N 0.355 120.551 120.200 -0.007 0.000 2.474 79 E HA 0.091 4.441 4.350 0.000 0.000 0.195 79 E C -0.253 176.351 176.600 0.006 0.000 1.039 79 E CA -0.082 56.318 56.400 0.000 0.000 0.881 79 E CB 0.354 30.056 29.700 0.003 0.000 0.970 79 E HN 0.244 nan 8.360 nan 0.000 0.486 80 N N 1.652 120.355 118.700 0.006 0.000 2.791 80 N HA 0.115 4.855 4.740 0.000 0.000 0.265 80 N C -2.318 173.204 175.510 0.019 0.000 1.580 80 N CA -1.036 52.024 53.050 0.016 0.000 0.809 80 N CB 1.533 40.035 38.487 0.026 0.000 1.178 80 N HN -0.018 nan 8.380 nan 0.000 0.499 81 P HA -0.073 nan 4.420 nan 0.000 0.220 81 P C 0.835 178.146 177.300 0.019 0.000 1.148 81 P CA 1.185 64.290 63.100 0.009 0.000 0.803 81 P CB 0.414 32.113 31.700 -0.000 0.000 0.782 82 N N -0.615 118.096 118.700 0.019 0.000 2.309 82 N HA -0.080 4.660 4.740 0.000 0.000 0.182 82 N C 1.508 177.039 175.510 0.034 0.000 1.018 82 N CA 0.482 53.543 53.050 0.017 0.000 0.876 82 N CB -0.254 38.239 38.487 0.010 0.000 0.972 82 N HN -0.048 nan 8.380 nan 0.000 0.434 83 V N 0.445 120.399 119.914 0.066 0.000 2.453 83 V HA -0.214 3.906 4.120 0.000 0.000 0.247 83 V C 2.117 178.342 176.094 0.218 0.000 1.048 83 V CA 1.170 63.553 62.300 0.139 0.000 1.049 83 V CB -0.377 31.532 31.823 0.143 0.000 0.672 83 V HN 0.497 nan 8.190 nan 0.000 0.457 84 C N -0.661 118.737 119.300 0.163 0.000 2.456 84 C HA 0.042 4.502 4.460 0.000 0.000 0.279 84 C C 1.329 176.321 174.990 0.003 0.000 1.427 84 C CA -0.468 58.639 59.018 0.149 0.000 1.778 84 C CB -1.118 26.656 27.740 0.058 0.000 1.842 84 C HN 0.546 nan 8.230 nan 0.000 0.531 85 E N -0.372 119.830 120.200 0.003 0.000 2.392 85 E HA 0.002 4.352 4.350 0.000 0.000 0.256 85 E C 0.444 177.039 176.600 -0.009 0.000 1.145 85 E CA -0.190 56.205 56.400 -0.008 0.000 0.929 85 E CB 0.352 30.054 29.700 0.003 0.000 0.998 85 E HN 0.492 nan 8.360 nan 0.000 0.442 86 Y N 1.459 121.706 120.300 -0.090 0.000 2.263 86 Y HA -0.007 4.543 4.550 0.000 0.000 0.292 86 Y C 0.717 176.576 175.900 -0.068 0.000 1.130 86 Y CA 1.049 59.093 58.100 -0.094 0.000 1.179 86 Y CB 0.436 38.852 38.460 -0.073 0.000 0.998 86 Y HN 0.369 nan 8.280 nan 0.000 0.532 87 M N 0.904 120.346 119.600 -0.264 0.000 2.152 87 M HA 0.564 5.044 4.480 0.000 0.000 0.215 87 M C -1.572 174.657 176.300 -0.119 0.000 0.987 87 M CA -0.477 54.621 55.300 -0.337 0.000 0.933 87 M CB 0.929 33.302 32.600 -0.378 0.000 2.430 87 M HN 0.188 nan 8.290 nan 0.000 0.373 88 A N 3.154 125.920 122.820 -0.092 0.000 2.413 88 A HA 1.073 5.393 4.320 0.000 0.000 0.307 88 A C -2.891 174.670 177.584 -0.039 0.000 1.087 88 A CA -1.605 50.407 52.037 -0.042 0.000 0.750 88 A CB 1.043 20.032 19.000 -0.019 0.000 1.296 88 A HN 0.439 nan 8.150 nan 0.000 0.423 89 P HA 0.116 nan 4.420 nan 0.000 0.262 89 P C 0.283 177.575 177.300 -0.013 0.000 1.199 89 P CA 0.615 63.703 63.100 -0.020 0.000 0.763 89 P CB 0.688 32.380 31.700 -0.014 0.000 0.790 90 S N 0.800 116.492 115.700 -0.013 0.000 2.857 90 S HA 0.014 4.484 4.470 0.000 0.000 0.238 90 S C 0.937 175.537 174.600 -0.001 0.000 0.875 90 S CA -0.352 57.847 58.200 -0.001 0.000 1.368 90 S CB -0.885 62.319 63.200 0.007 0.000 1.238 90 S HN 0.216 nan 8.310 nan 0.000 0.635 91 L N 3.003 124.220 121.223 -0.010 0.000 2.046 91 L HA 0.036 4.376 4.340 0.000 0.000 0.208 91 L C 1.594 178.457 176.870 -0.012 0.000 1.077 91 L CA 2.249 57.081 54.840 -0.013 0.000 0.747 91 L CB -0.767 41.281 42.059 -0.019 0.000 0.896 91 L HN 0.164 nan 8.230 nan 0.000 0.432 92 D N -0.163 120.232 120.400 -0.009 0.000 2.117 92 D HA -0.153 4.487 4.640 0.000 0.000 0.197 92 D C 2.205 178.505 176.300 -0.000 0.000 0.987 92 D CA 1.579 55.574 54.000 -0.007 0.000 0.829 92 D CB -0.267 40.529 40.800 -0.005 0.000 0.961 92 D HN 0.498 nan 8.370 nan 0.000 0.460 93 A N 0.824 123.648 122.820 0.007 0.000 1.898 93 A HA -0.162 4.158 4.320 0.000 0.000 0.216 93 A C 2.174 179.769 177.584 0.019 0.000 1.181 93 A CA 1.248 53.296 52.037 0.018 0.000 0.620 93 A CB -0.377 18.637 19.000 0.024 0.000 0.819 93 A HN 0.117 nan 8.150 nan 0.000 0.442 94 R N -0.794 119.714 120.500 0.013 0.000 2.081 94 R HA -0.109 4.231 4.340 0.000 0.000 0.235 94 R C 2.481 178.769 176.300 -0.020 0.000 1.131 94 R CA 1.352 57.456 56.100 0.006 0.000 0.960 94 R CB -0.336 29.969 30.300 0.009 0.000 0.856 94 R HN 0.516 nan 8.270 nan 0.000 0.436 95 Q N 0.927 120.714 119.800 -0.021 0.000 2.030 95 Q HA -0.197 4.143 4.340 0.000 0.000 0.204 95 Q C 1.688 177.671 176.000 -0.028 0.000 0.986 95 Q CA 1.609 57.393 55.803 -0.032 0.000 0.843 95 Q CB -0.382 28.338 28.738 -0.031 0.000 0.904 95 Q HN 0.329 nan 8.270 nan 0.000 0.420 96 D N -0.023 120.370 120.400 -0.012 0.000 2.190 96 D HA -0.162 4.478 4.640 0.000 0.000 0.200 96 D C 1.954 178.250 176.300 -0.006 0.000 0.992 96 D CA 1.192 55.193 54.000 0.000 0.000 0.854 96 D CB -0.145 40.664 40.800 0.016 0.000 0.936 96 D HN 0.286 nan 8.370 nan 0.000 0.462 97 M N -0.149 119.435 119.600 -0.026 0.000 2.081 97 M HA -0.107 4.373 4.480 0.000 0.000 0.261 97 M C 2.402 178.563 176.300 -0.232 0.000 1.075 97 M CA 1.013 56.253 55.300 -0.100 0.000 1.133 97 M CB -0.169 32.362 32.600 -0.115 0.000 1.330 97 M HN -0.014 nan 8.290 nan 0.000 0.414 98 V N -3.247 116.557 119.914 -0.184 0.000 2.719 98 V HA -0.033 4.087 4.120 0.000 0.000 0.252 98 V C 2.027 178.077 176.094 -0.073 0.000 1.065 98 V CA 0.836 63.036 62.300 -0.166 0.000 1.086 98 V CB -1.052 30.707 31.823 -0.107 0.000 0.700 98 V HN 0.279 nan 8.190 nan 0.000 0.467 99 V N 0.209 120.100 119.914 -0.038 0.000 2.594 99 V HA -0.143 3.977 4.120 0.000 0.000 0.253 99 V C 2.459 178.562 176.094 0.016 0.000 1.069 99 V CA 2.011 64.317 62.300 0.010 0.000 1.082 99 V CB -0.024 31.806 31.823 0.012 0.000 0.680 99 V HN 0.507 nan 8.190 nan 0.000 0.469 100 V N -0.635 119.272 119.914 -0.011 0.000 2.581 100 V HA -0.026 4.094 4.120 0.000 0.000 0.240 100 V C 2.370 178.457 176.094 -0.012 0.000 1.054 100 V CA 1.380 63.683 62.300 0.004 0.000 1.076 100 V CB -0.099 31.736 31.823 0.020 0.000 0.748 100 V HN 0.526 nan 8.190 nan 0.000 0.474 101 E N 0.736 120.886 120.200 -0.082 0.000 2.072 101 E HA -0.151 4.200 4.350 0.000 0.000 0.191 101 E C 2.028 178.601 176.600 -0.046 0.000 0.985 101 E CA 1.481 57.823 56.400 -0.097 0.000 0.801 101 E CB -0.380 29.096 29.700 -0.372 0.000 0.750 101 E HN 0.274 nan 8.360 nan 0.000 0.452 102 V N 1.669 121.556 119.914 -0.046 0.000 2.233 102 V HA -0.207 3.913 4.120 0.000 0.000 0.247 102 V C -0.800 175.299 176.094 0.009 0.000 1.050 102 V CA 2.536 64.832 62.300 -0.006 0.000 1.010 102 V CB -1.459 30.375 31.823 0.019 0.000 0.637 102 V HN 0.346 nan 8.190 nan 0.000 0.444 103 P HA -0.153 nan 4.420 nan 0.000 0.217 103 P C 1.660 178.966 177.300 0.009 0.000 1.150 103 P CA 1.379 64.486 63.100 0.011 0.000 0.832 103 P CB -0.175 31.536 31.700 0.018 0.000 0.787 104 R N -0.322 120.189 120.500 0.017 0.000 2.073 104 R HA -0.123 4.217 4.340 0.000 0.000 0.234 104 R C 2.195 178.513 176.300 0.030 0.000 1.134 104 R CA 1.236 57.352 56.100 0.027 0.000 0.952 104 R CB -0.943 29.385 30.300 0.046 0.000 0.850 104 R HN 0.114 nan 8.270 nan 0.000 0.433 105 L N 0.100 121.343 121.223 0.034 0.000 2.109 105 L HA 0.051 4.391 4.340 0.000 0.000 0.207 105 L C 2.170 179.053 176.870 0.023 0.000 1.086 105 L CA 1.956 56.820 54.840 0.040 0.000 0.760 105 L CB -0.602 41.490 42.059 0.056 0.000 0.910 105 L HN 0.280 nan 8.230 nan 0.000 0.437 106 G N -0.756 108.052 108.800 0.013 0.000 2.402 106 G HA2 -0.328 3.632 3.960 0.000 0.000 0.216 106 G HA3 -0.328 3.632 3.960 0.000 0.000 0.216 106 G C 1.653 176.547 174.900 -0.010 0.000 1.162 106 G CA 0.850 45.949 45.100 -0.002 0.000 0.777 106 G HN 0.433 nan 8.290 nan 0.000 0.539 107 K N 0.655 121.051 120.400 -0.007 0.000 2.032 107 K HA -0.140 4.180 4.320 0.000 0.000 0.209 107 K C 2.302 178.897 176.600 -0.009 0.000 1.048 107 K CA 1.773 58.054 56.287 -0.010 0.000 0.927 107 K CB -0.229 32.266 32.500 -0.008 0.000 0.712 107 K HN 0.412 nan 8.250 nan 0.000 0.441 108 E N -0.083 120.115 120.200 -0.002 0.000 2.110 108 E HA -0.174 4.176 4.350 0.000 0.000 0.193 108 E C 2.003 178.590 176.600 -0.022 0.000 0.988 108 E CA 0.983 57.380 56.400 -0.006 0.000 0.804 108 E CB -0.122 29.580 29.700 0.003 0.000 0.745 108 E HN 0.490 nan 8.360 nan 0.000 0.458 109 A N 1.542 124.344 122.820 -0.030 0.000 1.873 109 A HA -0.093 4.227 4.320 0.000 0.000 0.215 109 A C 2.406 179.955 177.584 -0.058 0.000 1.186 109 A CA 1.633 53.632 52.037 -0.063 0.000 0.616 109 A CB -0.657 18.300 19.000 -0.071 0.000 0.823 109 A HN 0.290 nan 8.150 nan 0.000 0.442 110 A N -0.627 122.169 122.820 -0.041 0.000 1.902 110 A HA -0.001 4.319 4.320 0.000 0.000 0.217 110 A C 2.214 179.790 177.584 -0.013 0.000 1.181 110 A CA 1.749 53.766 52.037 -0.033 0.000 0.623 110 A CB -0.937 18.047 19.000 -0.027 0.000 0.818 110 A HN 0.388 nan 8.150 nan 0.000 0.443 111 V N 0.318 120.227 119.914 -0.009 0.000 2.407 111 V HA -0.273 3.847 4.120 0.000 0.000 0.248 111 V C 2.456 178.554 176.094 0.006 0.000 1.055 111 V CA 2.306 64.608 62.300 0.004 0.000 1.049 111 V CB -0.612 31.210 31.823 -0.001 0.000 0.662 111 V HN 0.543 nan 8.190 nan 0.000 0.455 112 K N 0.123 120.515 120.400 -0.012 0.000 2.057 112 K HA -0.089 4.231 4.320 0.000 0.000 0.206 112 K C 2.341 178.938 176.600 -0.006 0.000 1.050 112 K CA 1.400 57.676 56.287 -0.017 0.000 0.935 112 K CB -0.397 32.078 32.500 -0.043 0.000 0.715 112 K HN 0.467 nan 8.250 nan 0.000 0.439 113 A N 1.727 124.537 122.820 -0.016 0.000 1.877 113 A HA -0.157 4.164 4.320 0.000 0.000 0.216 113 A C 2.152 179.780 177.584 0.073 0.000 1.186 113 A CA 1.376 53.409 52.037 -0.007 0.000 0.620 113 A CB -0.625 18.345 19.000 -0.050 0.000 0.822 113 A HN 0.174 nan 8.150 nan 0.000 0.443 114 I N -0.522 120.107 120.570 0.099 0.000 2.315 114 I HA -0.247 3.923 4.170 0.000 0.000 0.248 114 I C 2.463 178.690 176.117 0.183 0.000 1.117 114 I CA 1.783 63.218 61.300 0.224 0.000 1.404 114 I CB -0.175 37.931 38.000 0.177 0.000 1.071 114 I HN 0.423 nan 8.210 nan 0.000 0.419 115 K N 1.456 121.910 120.400 0.091 0.000 2.002 115 K HA -0.272 4.049 4.320 0.000 0.000 0.209 115 K C 2.107 178.742 176.600 0.058 0.000 1.048 115 K CA 1.937 58.253 56.287 0.049 0.000 0.930 115 K CB -0.222 32.291 32.500 0.022 0.000 0.714 115 K HN 0.287 nan 8.250 nan 0.000 0.438 116 E N -0.553 119.689 120.200 0.070 0.000 2.058 116 E HA -0.244 4.106 4.350 0.000 0.000 0.194 116 E C 1.810 178.490 176.600 0.135 0.000 0.997 116 E CA 1.453 57.895 56.400 0.069 0.000 0.801 116 E CB -0.335 29.394 29.700 0.048 0.000 0.746 116 E HN 0.545 nan 8.360 nan 0.000 0.450 117 W N 0.776 122.056 121.300 -0.033 0.000 2.335 117 W HA -0.139 4.521 4.660 0.000 0.000 0.311 117 W C 1.606 178.110 176.519 -0.025 0.000 1.213 117 W CA 2.830 60.158 57.345 -0.029 0.000 1.274 117 W CB -0.659 28.786 29.460 -0.025 0.000 1.148 117 W HN 0.380 nan 8.180 nan 0.000 0.498 118 G N -0.537 108.232 108.800 -0.052 0.000 2.179 118 G HA2 -0.255 3.705 3.960 0.000 0.000 0.260 118 G HA3 -0.255 3.705 3.960 0.000 0.000 0.260 118 G C 0.332 174.977 174.900 -0.424 0.000 0.977 118 G CA 0.476 45.457 45.100 -0.198 0.000 0.641 118 G HN 0.384 nan 8.290 nan 0.000 0.533 119 Q N 0.505 119.771 119.800 -0.890 0.000 2.205 119 Q HA 0.535 4.876 4.340 0.000 0.000 0.249 119 Q C -2.358 173.253 176.000 -0.649 0.000 0.948 119 Q CA -2.195 52.988 55.803 -1.033 0.000 0.895 119 Q CB 0.722 28.305 28.738 -1.925 0.000 1.249 119 Q HN 0.239 nan 8.270 nan 0.000 0.458 120 P HA -0.018 nan 4.420 nan 0.000 0.264 120 P C 0.380 177.658 177.300 -0.037 0.000 1.193 120 P CA 0.159 63.167 63.100 -0.153 0.000 0.763 120 P CB 0.393 32.031 31.700 -0.103 0.000 0.810 121 K N 1.116 121.543 120.400 0.045 0.000 2.442 121 K HA -0.089 4.231 4.320 0.000 0.000 0.198 121 K C 1.195 177.859 176.600 0.107 0.000 1.044 121 K CA 1.413 57.783 56.287 0.138 0.000 0.948 121 K CB -0.461 32.088 32.500 0.081 0.000 0.762 121 K HN 0.389 nan 8.250 nan 0.000 0.472 122 S N 0.505 116.242 115.700 0.062 0.000 2.561 122 S HA 0.066 4.537 4.470 0.000 0.000 0.225 122 S C 1.427 176.090 174.600 0.104 0.000 0.977 122 S CA 0.023 58.253 58.200 0.050 0.000 0.926 122 S CB 0.098 63.319 63.200 0.034 0.000 0.769 122 S HN 0.235 nan 8.310 nan 0.000 0.533 123 K N 0.603 121.100 120.400 0.160 0.000 2.404 123 K HA 0.339 4.659 4.320 0.000 0.000 0.194 123 K C 0.035 176.807 176.600 0.288 0.000 1.023 123 K CA -0.077 56.345 56.287 0.225 0.000 1.094 123 K CB 0.082 32.720 32.500 0.230 0.000 0.841 123 K HN 0.478 nan 8.250 nan 0.000 0.523 124 I N 2.430 123.149 120.570 0.249 0.000 2.505 124 I HA -0.083 4.087 4.170 0.000 0.000 0.287 124 I C 1.573 177.758 176.117 0.113 0.000 1.104 124 I CA 0.266 61.654 61.300 0.148 0.000 1.387 124 I CB 1.126 39.182 38.000 0.093 0.000 1.404 124 I HN 0.119 nan 8.210 nan 0.000 0.528 125 T N 1.067 115.710 114.554 0.150 0.000 3.015 125 T HA 0.190 4.540 4.350 0.000 0.000 0.250 125 T C 0.377 175.071 174.700 -0.010 0.000 1.057 125 T CA 0.180 62.356 62.100 0.127 0.000 1.066 125 T CB 0.041 69.045 68.868 0.226 0.000 0.959 125 T HN 0.509 nan 8.240 nan 0.000 0.488 126 H N -0.081 119.027 119.070 0.063 0.000 2.895 126 H HA 0.764 5.320 4.556 0.000 0.000 0.373 126 H C -1.601 173.760 175.328 0.054 0.000 1.174 126 H CA -1.095 55.016 56.048 0.105 0.000 1.144 126 H CB 2.013 31.829 29.762 0.089 0.000 1.793 126 H HN 0.181 nan 8.280 nan 0.000 0.551 127 L N 2.558 123.921 121.223 0.233 0.000 2.439 127 L HA 0.566 4.906 4.340 0.000 0.000 0.270 127 L C -1.696 175.276 176.870 0.170 0.000 0.972 127 L CA -0.239 54.675 54.840 0.123 0.000 0.836 127 L CB 0.905 42.998 42.059 0.057 0.000 1.255 127 L HN 0.629 nan 8.230 nan 0.000 0.404 128 I N 5.667 126.278 120.570 0.068 0.000 2.354 128 I HA 0.516 4.687 4.170 0.000 0.000 0.292 128 I C -0.716 175.399 176.117 -0.003 0.000 0.989 128 I CA -0.857 60.476 61.300 0.055 0.000 1.188 128 I CB 1.863 39.845 38.000 -0.031 0.000 1.342 128 I HN 0.298 nan 8.210 nan 0.000 0.457 129 V N 5.716 125.618 119.914 -0.019 0.000 2.495 129 V HA 0.377 4.497 4.120 0.000 0.000 0.298 129 V C -0.547 175.479 176.094 -0.114 0.000 1.031 129 V CA -0.566 61.690 62.300 -0.074 0.000 0.871 129 V CB 1.810 33.575 31.823 -0.097 0.000 0.988 129 V HN 0.883 nan 8.190 nan 0.000 0.432 130 C N 4.380 123.625 119.300 -0.091 0.000 2.441 130 C HA 0.878 5.338 4.460 0.000 0.000 0.318 130 C C -0.069 174.884 174.990 -0.061 0.000 1.222 130 C CA 0.076 59.041 59.018 -0.088 0.000 1.474 130 C CB 0.893 28.597 27.740 -0.060 0.000 2.125 130 C HN 1.061 nan 8.230 nan 0.000 0.479 131 T N 2.463 116.993 114.554 -0.040 0.000 2.868 131 T HA 0.550 4.901 4.350 0.000 0.000 0.306 131 T C 0.298 175.042 174.700 0.075 0.000 1.224 131 T CA -0.129 61.990 62.100 0.032 0.000 1.012 131 T CB 1.767 70.677 68.868 0.070 0.000 1.221 131 T HN 0.652 nan 8.240 nan 0.000 0.499 132 T N 1.874 116.461 114.554 0.056 0.000 3.129 132 T HA 0.276 4.626 4.350 0.000 0.000 0.267 132 T C 0.101 174.829 174.700 0.048 0.000 1.018 132 T CA -0.203 61.927 62.100 0.049 0.000 0.903 132 T CB -0.052 68.825 68.868 0.015 0.000 1.067 132 T HN 0.661 nan 8.240 nan 0.000 0.549 133 S N 1.059 116.798 115.700 0.066 0.000 2.640 133 S HA 0.701 5.171 4.470 0.000 0.000 0.320 133 S C 0.397 175.020 174.600 0.038 0.000 1.097 133 S CA -0.559 57.660 58.200 0.032 0.000 1.092 133 S CB 1.189 64.395 63.200 0.010 0.000 0.988 133 S HN 0.638 nan 8.310 nan 0.000 0.470 134 G N 1.208 110.001 108.800 -0.011 0.000 2.785 134 G HA2 0.183 4.143 3.960 0.000 0.000 0.685 134 G HA3 0.183 4.143 3.960 0.000 0.000 0.685 134 G C -0.499 174.303 174.900 -0.163 0.000 1.480 134 G CA -0.365 44.701 45.100 -0.057 0.000 0.915 134 G HN 2.230 nan 8.290 nan 0.000 0.576 135 V N -2.043 117.673 119.914 -0.329 0.000 3.012 135 V HA 0.970 5.090 4.120 0.000 0.000 0.307 135 V C -0.661 175.200 176.094 -0.388 0.000 1.166 135 V CA -0.091 61.718 62.300 -0.819 0.000 0.974 135 V CB 2.195 33.465 31.823 -0.921 0.000 1.040 135 V HN 1.527 nan 8.190 nan 0.000 0.428 136 D N 2.181 122.419 120.400 -0.270 0.000 2.653 136 D HA 0.675 5.315 4.640 0.000 0.000 0.258 136 D C -1.267 175.038 176.300 0.008 0.000 1.252 136 D CA -0.453 53.505 54.000 -0.070 0.000 0.777 136 D CB 2.200 43.013 40.800 0.021 0.000 1.339 136 D HN 0.839 nan 8.370 nan 0.000 0.422 137 M N 1.844 121.438 119.600 -0.009 0.000 2.263 137 M HA 0.455 4.935 4.480 0.000 0.000 0.295 137 M C -2.250 174.007 176.300 -0.072 0.000 1.028 137 M CA -1.673 53.617 55.300 -0.016 0.000 0.921 137 M CB 1.609 34.193 32.600 -0.028 0.000 1.601 137 M HN 0.177 nan 8.290 nan 0.000 0.440 138 P HA 0.170 nan 4.420 nan 0.000 0.267 138 P C 0.220 177.548 177.300 0.045 0.000 1.201 138 P CA -0.102 62.910 63.100 -0.147 0.000 0.775 138 P CB 0.377 31.762 31.700 -0.525 0.000 0.854 139 G N 0.021 108.905 108.800 0.140 0.000 2.525 139 G HA2 0.379 4.339 3.960 0.000 0.000 0.287 139 G HA3 0.379 4.339 3.960 0.000 0.000 0.287 139 G C 0.950 175.976 174.900 0.210 0.000 1.350 139 G CA -0.127 45.128 45.100 0.258 0.000 1.039 139 G HN 0.520 nan 8.290 nan 0.000 0.513 140 A N -0.463 122.460 122.820 0.172 0.000 2.125 140 A HA -0.046 4.274 4.320 0.000 0.000 0.219 140 A C 1.970 179.571 177.584 0.028 0.000 1.156 140 A CA 2.117 54.206 52.037 0.086 0.000 0.671 140 A CB -0.493 18.535 19.000 0.047 0.000 0.794 140 A HN 0.687 nan 8.150 nan 0.000 0.459 141 D N -1.099 119.302 120.400 0.002 0.000 2.097 141 D HA -0.251 4.390 4.640 0.000 0.000 0.197 141 D C 1.817 178.146 176.300 0.048 0.000 0.984 141 D CA 1.594 55.596 54.000 0.003 0.000 0.826 141 D CB -0.902 39.892 40.800 -0.009 0.000 0.973 141 D HN 0.555 nan 8.370 nan 0.000 0.460 142 Y N 1.748 122.035 120.300 -0.021 0.000 2.145 142 Y HA -0.231 4.319 4.550 0.000 0.000 0.286 142 Y C 2.476 178.370 175.900 -0.010 0.000 1.145 142 Y CA 2.074 60.166 58.100 -0.014 0.000 1.148 142 Y CB -0.263 38.196 38.460 -0.002 0.000 0.981 142 Y HN -0.167 nan 8.280 nan 0.000 0.507 143 Q N 0.511 120.337 119.800 0.043 0.000 2.096 143 Q HA -0.199 4.141 4.340 0.000 0.000 0.204 143 Q C 2.469 178.394 176.000 -0.125 0.000 0.982 143 Q CA 1.930 57.695 55.803 -0.064 0.000 0.850 143 Q CB -0.867 27.914 28.738 0.071 0.000 0.901 143 Q HN 0.577 nan 8.270 nan 0.000 0.422 144 L N 0.344 121.521 121.223 -0.076 0.000 2.131 144 L HA -0.166 4.174 4.340 0.000 0.000 0.210 144 L C 2.384 179.191 176.870 -0.105 0.000 1.092 144 L CA 1.278 56.074 54.840 -0.073 0.000 0.759 144 L CB -0.514 41.518 42.059 -0.044 0.000 0.903 144 L HN 0.211 nan 8.230 nan 0.000 0.435 145 T N -0.781 113.685 114.554 -0.146 0.000 2.777 145 T HA -0.237 4.113 4.350 0.000 0.000 0.266 145 T C 1.906 176.487 174.700 -0.199 0.000 1.040 145 T CA 1.606 63.609 62.100 -0.162 0.000 1.141 145 T CB -0.044 68.720 68.868 -0.173 0.000 0.868 145 T HN 0.275 nan 8.240 nan 0.000 0.444 146 K N 0.681 120.903 120.400 -0.296 0.000 2.062 146 K HA 0.086 4.406 4.320 0.000 0.000 0.205 146 K C 2.208 178.716 176.600 -0.153 0.000 1.051 146 K CA 0.848 56.978 56.287 -0.263 0.000 0.941 146 K CB -0.239 32.012 32.500 -0.416 0.000 0.719 146 K HN 0.245 nan 8.250 nan 0.000 0.440 147 L N 0.808 121.954 121.223 -0.127 0.000 2.093 147 L HA -0.119 4.221 4.340 0.000 0.000 0.208 147 L C 2.058 178.893 176.870 -0.059 0.000 1.085 147 L CA 0.938 55.734 54.840 -0.074 0.000 0.755 147 L CB -0.146 41.882 42.059 -0.053 0.000 0.904 147 L HN 0.200 nan 8.230 nan 0.000 0.435 148 L N -0.773 120.411 121.223 -0.065 0.000 2.567 148 L HA 0.194 4.534 4.340 0.000 0.000 0.225 148 L C 1.367 178.209 176.870 -0.047 0.000 1.119 148 L CA 0.429 55.242 54.840 -0.045 0.000 0.871 148 L CB -0.213 41.824 42.059 -0.036 0.000 1.036 148 L HN 0.416 nan 8.230 nan 0.000 0.459 149 G N 0.761 109.521 108.800 -0.066 0.000 2.176 149 G HA2 -0.269 3.691 3.960 0.000 0.000 0.252 149 G HA3 -0.269 3.691 3.960 0.000 0.000 0.252 149 G C 0.308 175.165 174.900 -0.071 0.000 1.024 149 G CA -0.047 45.014 45.100 -0.065 0.000 0.755 149 G HN 0.228 nan 8.290 nan 0.000 0.507 150 L N -0.380 120.792 121.223 -0.085 0.000 2.474 150 L HA 0.351 4.691 4.340 0.000 0.000 0.259 150 L C 1.536 178.306 176.870 -0.167 0.000 1.232 150 L CA -0.734 54.046 54.840 -0.099 0.000 0.821 150 L CB 0.167 42.170 42.059 -0.094 0.000 1.108 150 L HN 0.100 nan 8.230 nan 0.000 0.495 151 R N 1.739 122.085 120.500 -0.257 0.000 2.643 151 R HA 0.073 4.413 4.340 0.000 0.000 0.270 151 R C -1.509 174.507 176.300 -0.473 0.000 1.061 151 R CA -1.347 54.462 56.100 -0.485 0.000 1.107 151 R CB 0.106 29.831 30.300 -0.959 0.000 0.999 151 R HN 0.408 nan 8.270 nan 0.000 0.460 152 P HA -0.080 nan 4.420 nan 0.000 0.225 152 P C 0.443 177.654 177.300 -0.148 0.000 1.156 152 P CA 1.218 64.203 63.100 -0.190 0.000 0.787 152 P CB -0.039 31.623 31.700 -0.064 0.000 0.802 153 Y N -1.634 118.658 120.300 -0.013 0.000 2.495 153 Y HA 0.374 4.924 4.550 0.000 0.000 0.293 153 Y C 0.843 176.714 175.900 -0.048 0.000 1.186 153 Y CA -1.491 56.593 58.100 -0.027 0.000 1.266 153 Y CB -1.397 37.048 38.460 -0.024 0.000 1.101 153 Y HN -0.309 nan 8.280 nan 0.000 0.517 154 V N 2.457 122.279 119.914 -0.154 0.000 2.763 154 V HA 0.024 4.144 4.120 0.000 0.000 0.306 154 V C 0.061 176.120 176.094 -0.059 0.000 1.059 154 V CA -0.620 61.626 62.300 -0.090 0.000 1.138 154 V CB 0.611 32.377 31.823 -0.095 0.000 0.940 154 V HN 0.467 nan 8.190 nan 0.000 0.489 155 K N 6.601 126.937 120.400 -0.107 0.000 2.262 155 K HA 0.459 4.779 4.320 0.000 0.000 0.282 155 K C -0.380 176.218 176.600 -0.003 0.000 1.066 155 K CA -0.078 56.142 56.287 -0.111 0.000 0.901 155 K CB 0.823 33.188 32.500 -0.225 0.000 1.089 155 K HN 0.641 nan 8.250 nan 0.000 0.476 156 R N 2.240 122.648 120.500 -0.154 0.000 2.532 156 R HA 0.368 4.709 4.340 0.000 0.000 0.295 156 R C -1.011 175.067 176.300 -0.370 0.000 0.968 156 R CA -0.753 55.286 56.100 -0.101 0.000 0.916 156 R CB 1.021 31.286 30.300 -0.057 0.000 1.124 156 R HN 0.452 nan 8.270 nan 0.000 0.463 157 Y N 1.823 122.121 120.300 -0.004 0.000 2.373 157 Y HA 0.260 4.810 4.550 0.000 0.000 0.327 157 Y C -0.401 175.464 175.900 -0.058 0.000 1.036 157 Y CA -0.840 57.252 58.100 -0.013 0.000 1.265 157 Y CB 1.600 40.061 38.460 0.001 0.000 1.108 157 Y HN 0.385 nan 8.280 nan 0.000 0.471 158 M N 5.276 124.870 119.600 -0.011 0.000 2.261 158 M HA 0.422 4.903 4.480 0.000 0.000 0.349 158 M C -1.458 174.744 176.300 -0.163 0.000 1.305 158 M CA -0.462 54.748 55.300 -0.150 0.000 1.240 158 M CB 0.159 32.657 32.600 -0.169 0.000 1.394 158 M HN 0.333 nan 8.290 nan 0.000 0.438 159 M N 5.581 125.085 119.600 -0.161 0.000 2.151 159 M HA 0.291 4.771 4.480 0.000 0.000 0.349 159 M C -1.352 174.878 176.300 -0.117 0.000 1.284 159 M CA -0.116 55.138 55.300 -0.078 0.000 1.173 159 M CB -0.880 31.705 32.600 -0.025 0.000 1.469 159 M HN 0.442 nan 8.290 nan 0.000 0.439 160 Y N 0.916 121.228 120.300 0.021 0.000 2.528 160 Y HA 0.324 4.874 4.550 0.000 0.000 0.335 160 Y C 1.021 176.923 175.900 0.003 0.000 1.093 160 Y CA -0.536 57.569 58.100 0.008 0.000 1.134 160 Y CB 1.126 39.593 38.460 0.012 0.000 1.253 160 Y HN 0.671 nan 8.280 nan 0.000 0.478 161 Q N 0.739 120.666 119.800 0.212 0.000 2.434 161 Q HA -0.255 4.085 4.340 0.000 0.000 0.299 161 Q C 0.659 176.685 176.000 0.045 0.000 1.286 161 Q CA 0.643 56.503 55.803 0.094 0.000 0.872 161 Q CB -0.568 28.215 28.738 0.075 0.000 1.193 161 Q HN 0.729 nan 8.270 nan 0.000 0.466 162 Q N -0.835 118.958 119.800 -0.012 0.000 2.033 162 Q HA 0.194 4.534 4.340 0.000 0.000 0.196 162 Q C 1.326 177.111 176.000 -0.358 0.000 0.970 162 Q CA 1.470 57.180 55.803 -0.156 0.000 0.828 162 Q CB -0.168 28.450 28.738 -0.200 0.000 0.895 162 Q HN 0.727 nan 8.270 nan 0.000 0.440 166 A N 1.416 124.077 122.820 -0.265 0.000 2.235 166 A HA 0.476 4.797 4.320 0.000 0.000 0.208 166 A C 2.158 179.718 177.584 -0.040 0.000 1.172 166 A CA 1.105 53.063 52.037 -0.132 0.000 0.786 166 A CB -1.325 17.513 19.000 -0.271 0.000 0.804 166 A HN 0.598 nan 8.150 nan 0.000 0.479 167 G N 0.103 108.885 108.800 -0.031 0.000 2.402 167 G HA2 0.024 3.984 3.960 0.000 0.000 0.216 167 G HA3 0.024 3.984 3.960 0.000 0.000 0.216 167 G C 1.476 176.364 174.900 -0.020 0.000 1.162 167 G CA 1.063 46.147 45.100 -0.027 0.000 0.777 167 G HN 0.584 nan 8.290 nan 0.000 0.539 168 G N 0.405 109.210 108.800 0.008 0.000 2.418 168 G HA2 -0.152 3.808 3.960 0.000 0.000 0.217 168 G HA3 -0.152 3.808 3.960 0.000 0.000 0.217 168 G C 1.858 176.768 174.900 0.017 0.000 1.158 168 G CA 1.775 46.876 45.100 0.001 0.000 0.771 168 G HN 0.377 nan 8.290 nan 0.000 0.545 169 T N 1.283 115.888 114.554 0.086 0.000 2.684 169 T HA -0.191 4.160 4.350 0.000 0.000 0.267 169 T C 2.681 177.381 174.700 -0.000 0.000 1.036 169 T CA 2.067 64.213 62.100 0.077 0.000 1.148 169 T CB -0.604 68.364 68.868 0.167 0.000 0.863 169 T HN 0.370 nan 8.240 nan 0.000 0.436 170 V N 0.223 120.124 119.914 -0.021 0.000 2.490 170 V HA -0.044 4.076 4.120 0.000 0.000 0.250 170 V C 2.270 178.314 176.094 -0.083 0.000 1.061 170 V CA 1.393 63.659 62.300 -0.057 0.000 1.064 170 V CB -1.153 30.636 31.823 -0.057 0.000 0.670 170 V HN 0.417 nan 8.190 nan 0.000 0.461 171 L N -0.095 121.083 121.223 -0.076 0.000 2.072 171 L HA -0.039 4.301 4.340 0.000 0.000 0.205 171 L C 2.987 179.794 176.870 -0.105 0.000 1.079 171 L CA 2.066 56.851 54.840 -0.092 0.000 0.752 171 L CB -0.549 41.457 42.059 -0.088 0.000 0.906 171 L HN 0.303 nan 8.230 nan 0.000 0.436 172 R N 0.216 120.657 120.500 -0.099 0.000 2.081 172 R HA -0.221 4.120 4.340 0.000 0.000 0.235 172 R C 2.291 178.514 176.300 -0.129 0.000 1.131 172 R CA 1.545 57.573 56.100 -0.119 0.000 0.960 172 R CB -0.262 29.973 30.300 -0.109 0.000 0.856 172 R HN 0.182 nan 8.270 nan 0.000 0.436 173 L N 0.592 121.741 121.223 -0.124 0.000 2.005 173 L HA 0.019 4.359 4.340 0.000 0.000 0.207 173 L C 2.274 179.010 176.870 -0.224 0.000 1.072 173 L CA 2.224 56.965 54.840 -0.165 0.000 0.744 173 L CB -0.928 41.035 42.059 -0.159 0.000 0.895 173 L HN 0.253 nan 8.230 nan 0.000 0.433 174 A N -0.494 122.202 122.820 -0.207 0.000 1.978 174 A HA -0.279 4.041 4.320 0.000 0.000 0.220 174 A C 2.440 179.905 177.584 -0.198 0.000 1.170 174 A CA 1.986 53.889 52.037 -0.222 0.000 0.636 174 A CB -0.684 18.211 19.000 -0.174 0.000 0.810 174 A HN 0.565 nan 8.150 nan 0.000 0.448 175 K N -0.455 119.850 120.400 -0.157 0.000 2.009 175 K HA -0.224 4.096 4.320 0.000 0.000 0.210 175 K C 1.281 177.799 176.600 -0.136 0.000 1.049 175 K CA 1.870 58.080 56.287 -0.129 0.000 0.929 175 K CB -0.246 32.187 32.500 -0.111 0.000 0.714 175 K HN 0.347 nan 8.250 nan 0.000 0.440 176 D N 0.737 121.047 120.400 -0.149 0.000 2.178 176 D HA -0.099 4.542 4.640 0.000 0.000 0.202 176 D C 2.020 178.221 176.300 -0.165 0.000 0.974 176 D CA 0.761 54.681 54.000 -0.134 0.000 0.841 176 D CB 0.001 40.728 40.800 -0.121 0.000 0.953 176 D HN 0.246 nan 8.370 nan 0.000 0.478 177 L N 0.531 121.604 121.223 -0.249 0.000 2.005 177 L HA -0.126 4.215 4.340 0.000 0.000 0.207 177 L C 2.526 179.183 176.870 -0.356 0.000 1.072 177 L CA 1.222 55.839 54.840 -0.371 0.000 0.744 177 L CB -0.461 41.261 42.059 -0.561 0.000 0.895 177 L HN -0.017 nan 8.230 nan 0.000 0.433 178 A N -0.266 122.386 122.820 -0.279 0.000 1.898 178 A HA -0.196 4.125 4.320 0.000 0.000 0.216 178 A C 2.130 179.643 177.584 -0.119 0.000 1.181 178 A CA 1.495 53.414 52.037 -0.197 0.000 0.620 178 A CB -0.384 18.524 19.000 -0.155 0.000 0.819 178 A HN 0.423 nan 8.150 nan 0.000 0.442 179 E N -0.935 119.203 120.200 -0.104 0.000 2.216 179 E HA -0.116 4.234 4.350 0.000 0.000 0.192 179 E C 1.357 177.929 176.600 -0.046 0.000 0.988 179 E CA 0.856 57.219 56.400 -0.062 0.000 0.834 179 E CB -0.043 29.624 29.700 -0.055 0.000 0.772 179 E HN 0.590 nan 8.360 nan 0.000 0.479 180 N N 0.335 119.000 118.700 -0.057 0.000 2.299 180 N HA 0.004 4.744 4.740 0.000 0.000 0.187 180 N C -0.845 174.660 175.510 -0.008 0.000 1.099 180 N CA 0.156 53.189 53.050 -0.028 0.000 0.867 180 N CB 0.531 39.002 38.487 -0.027 0.000 0.974 180 N HN -0.038 nan 8.380 nan 0.000 0.477 181 N N 0.833 119.522 118.700 -0.018 0.000 2.491 181 N HA 0.051 4.791 4.740 0.000 0.000 0.274 181 N C -1.258 174.269 175.510 0.027 0.000 1.023 181 N CA -0.429 52.637 53.050 0.026 0.000 0.902 181 N CB 1.987 40.517 38.487 0.072 0.000 1.267 181 N HN 0.125 nan 8.380 nan 0.000 0.503 182 K N 0.714 121.135 120.400 0.036 0.000 2.447 182 K HA 0.138 4.458 4.320 0.000 0.000 0.281 182 K C 1.091 177.724 176.600 0.055 0.000 1.031 182 K CA 1.115 57.423 56.287 0.036 0.000 1.019 182 K CB 0.099 32.619 32.500 0.032 0.000 0.918 182 K HN 0.746 nan 8.250 nan 0.000 0.476 183 G N 2.149 110.982 108.800 0.055 0.000 2.253 183 G HA2 -0.322 3.638 3.960 0.000 0.000 0.251 183 G HA3 -0.322 3.638 3.960 0.000 0.000 0.251 183 G C 0.169 175.130 174.900 0.101 0.000 0.998 183 G CA 0.095 45.243 45.100 0.080 0.000 0.621 183 G HN 0.962 nan 8.290 nan 0.000 0.524 184 A N 0.607 123.478 122.820 0.085 0.000 2.477 184 A HA 0.629 4.949 4.320 0.000 0.000 0.246 184 A C 0.604 178.216 177.584 0.048 0.000 1.078 184 A CA 0.441 52.542 52.037 0.107 0.000 0.770 184 A CB 0.266 19.260 19.000 -0.010 0.000 1.011 184 A HN 0.375 nan 8.150 nan 0.000 0.494 185 R N 2.149 122.695 120.500 0.076 0.000 2.435 185 R HA 0.416 4.756 4.340 0.000 0.000 0.308 185 R C -1.486 174.768 176.300 -0.077 0.000 0.975 185 R CA -0.523 55.542 56.100 -0.058 0.000 0.867 185 R CB 1.419 31.687 30.300 -0.053 0.000 1.171 185 R HN 0.456 nan 8.270 nan 0.000 0.470 186 V N 4.509 124.331 119.914 -0.154 0.000 2.394 186 V HA 0.300 4.420 4.120 0.000 0.000 0.282 186 V C 0.005 175.996 176.094 -0.173 0.000 1.031 186 V CA -0.935 61.297 62.300 -0.113 0.000 0.881 186 V CB 1.595 33.318 31.823 -0.167 0.000 0.982 186 V HN 0.433 nan 8.190 nan 0.000 0.451 187 L N 7.240 128.394 121.223 -0.114 0.000 2.260 187 L HA 0.566 4.906 4.340 0.000 0.000 0.289 187 L C -0.303 176.517 176.870 -0.083 0.000 1.057 187 L CA 0.230 54.997 54.840 -0.123 0.000 0.811 187 L CB 1.335 43.347 42.059 -0.078 0.000 1.184 187 L HN 0.450 nan 8.230 nan 0.000 0.429 188 V N 6.245 126.098 119.914 -0.101 0.000 2.384 188 V HA 0.538 4.659 4.120 0.000 0.000 0.287 188 V C -0.432 175.619 176.094 -0.071 0.000 1.020 188 V CA -0.624 61.627 62.300 -0.082 0.000 0.850 188 V CB 1.769 33.533 31.823 -0.098 0.000 0.987 188 V HN 0.506 nan 8.190 nan 0.000 0.436 189 V N 4.116 123.997 119.914 -0.055 0.000 2.483 189 V HA 0.367 4.488 4.120 0.000 0.000 0.297 189 V C -0.328 175.743 176.094 -0.038 0.000 1.027 189 V CA -0.445 61.827 62.300 -0.047 0.000 0.855 189 V CB 1.775 33.573 31.823 -0.041 0.000 0.995 189 V HN 0.952 nan 8.190 nan 0.000 0.424 190 C N 3.655 122.939 119.300 -0.025 0.000 2.281 190 C HA 0.732 5.193 4.460 0.000 0.000 0.325 190 C C 0.597 175.598 174.990 0.018 0.000 1.282 190 C CA -0.307 58.705 59.018 -0.009 0.000 1.640 190 C CB 0.667 28.407 27.740 0.000 0.000 2.288 190 C HN 0.856 nan 8.230 nan 0.000 0.507 191 S N 3.221 118.929 115.700 0.014 0.000 2.733 191 S HA 0.499 4.969 4.470 0.000 0.000 0.294 191 S C -1.180 173.437 174.600 0.029 0.000 1.149 191 S CA -0.348 57.870 58.200 0.029 0.000 1.034 191 S CB 0.422 63.632 63.200 0.018 0.000 1.015 191 S HN 0.763 nan 8.310 nan 0.000 0.486 192 E N 2.955 123.177 120.200 0.037 0.000 2.234 192 E HA 0.488 4.838 4.350 0.000 0.000 0.266 192 E C -1.261 175.365 176.600 0.042 0.000 0.877 192 E CA -0.681 55.742 56.400 0.038 0.000 0.758 192 E CB 2.132 31.857 29.700 0.041 0.000 1.170 192 E HN 0.397 nan 8.360 nan 0.000 0.415 193 V N 2.171 122.103 119.914 0.030 0.000 2.482 193 V HA 0.128 4.248 4.120 0.000 0.000 0.295 193 V C 1.111 177.226 176.094 0.034 0.000 1.026 193 V CA -0.625 61.689 62.300 0.024 0.000 0.856 193 V CB 1.620 33.407 31.823 -0.060 0.000 1.001 193 V HN 0.837 nan 8.190 nan 0.000 0.424 194 T N 0.589 115.192 114.554 0.082 0.000 3.227 194 T HA 0.001 4.351 4.350 0.000 0.000 0.257 194 T C 1.680 176.449 174.700 0.115 0.000 1.162 194 T CA 0.784 62.940 62.100 0.094 0.000 1.051 194 T CB 0.075 69.032 68.868 0.149 0.000 0.953 194 T HN 0.765 nan 8.240 nan 0.000 0.535 195 A N 1.115 123.983 122.820 0.080 0.000 2.076 195 A HA 0.064 4.384 4.320 0.000 0.000 0.220 195 A C 2.321 179.952 177.584 0.077 0.000 1.160 195 A CA 1.298 53.385 52.037 0.085 0.000 0.653 195 A CB -0.706 18.291 19.000 -0.006 0.000 0.801 195 A HN 0.513 nan 8.150 nan 0.000 0.455 196 V N -0.351 119.584 119.914 0.035 0.000 3.235 196 V HA -0.071 4.050 4.120 0.000 0.000 0.259 196 V C 2.406 178.506 176.094 0.009 0.000 1.133 196 V CA 1.885 64.194 62.300 0.015 0.000 1.128 196 V CB -0.518 31.297 31.823 -0.014 0.000 0.757 196 V HN 0.794 nan 8.190 nan 0.000 0.469 197 T N -3.291 111.268 114.554 0.008 0.000 3.001 197 T HA 0.193 4.543 4.350 0.000 0.000 0.251 197 T C 0.474 175.176 174.700 0.003 0.000 1.040 197 T CA -0.250 61.814 62.100 -0.060 0.000 0.985 197 T CB -0.264 68.476 68.868 -0.212 0.000 1.011 197 T HN 0.177 nan 8.240 nan 0.000 0.509 198 F N 4.741 124.680 119.950 -0.019 0.000 2.543 198 F HA 0.429 4.956 4.527 0.000 0.000 0.375 198 F C 0.533 176.360 175.800 0.045 0.000 1.075 198 F CA -0.723 57.308 58.000 0.053 0.000 1.225 198 F CB 0.409 39.480 39.000 0.118 0.000 1.099 198 F HN 0.321 nan 8.300 nan 0.000 0.561 199 R N 4.154 124.360 120.500 -0.491 0.000 2.712 199 R HA 0.595 4.935 4.340 0.000 0.000 0.272 199 R C -0.629 175.459 176.300 -0.354 0.000 1.032 199 R CA -0.878 55.044 56.100 -0.297 0.000 0.874 199 R CB 0.379 30.577 30.300 -0.171 0.000 1.256 199 R HN 0.816 nan 8.270 nan 0.000 0.468 200 G N 1.330 110.002 108.800 -0.214 0.000 2.614 200 G HA2 0.355 4.315 3.960 0.000 0.000 0.239 200 G HA3 0.355 4.315 3.960 0.000 0.000 0.239 200 G C -2.251 172.593 174.900 -0.095 0.000 1.240 200 G CA -0.919 44.018 45.100 -0.271 0.000 0.842 200 G HN 0.455 nan 8.290 nan 0.000 0.584 201 P HA 0.317 nan 4.420 nan 0.000 0.277 201 P C -0.598 176.589 177.300 -0.188 0.000 1.240 201 P CA -0.382 62.604 63.100 -0.190 0.000 0.798 201 P CB 1.732 33.191 31.700 -0.402 0.000 0.979 202 S N 0.312 115.886 115.700 -0.210 0.000 2.677 202 S HA 0.263 4.733 4.470 0.000 0.000 0.283 202 S C 0.436 174.947 174.600 -0.149 0.000 1.159 202 S CA -0.583 57.428 58.200 -0.315 0.000 1.001 202 S CB 0.359 63.085 63.200 -0.790 0.000 1.032 202 S HN 0.450 nan 8.310 nan 0.000 0.487 203 D N 2.768 123.106 120.400 -0.103 0.000 2.378 203 D HA -0.083 4.557 4.640 0.000 0.000 0.222 203 D C 1.387 177.625 176.300 -0.103 0.000 0.980 203 D CA 1.254 55.222 54.000 -0.053 0.000 0.907 203 D CB -0.413 40.372 40.800 -0.025 0.000 0.899 203 D HN 0.528 nan 8.370 nan 0.000 0.527 204 T N -4.053 110.376 114.554 -0.209 0.000 3.069 204 T HA 0.139 4.489 4.350 0.000 0.000 0.252 204 T C 0.027 174.390 174.700 -0.561 0.000 1.053 204 T CA -0.320 61.574 62.100 -0.344 0.000 0.964 204 T CB -0.519 68.112 68.868 -0.395 0.000 1.005 204 T HN 0.229 nan 8.240 nan 0.000 0.532 205 H N 0.553 119.571 119.070 -0.087 0.000 2.379 205 H HA 0.467 5.023 4.556 0.000 0.000 0.229 205 H C 0.849 176.196 175.328 0.033 0.000 1.423 205 H CA -0.469 55.570 56.048 -0.015 0.000 1.375 205 H CB 0.379 30.122 29.762 -0.031 0.000 1.592 205 H HN 0.064 nan 8.280 nan 0.000 0.507 206 L N 0.487 121.776 121.223 0.109 0.000 2.291 206 L HA -0.128 4.212 4.340 0.000 0.000 0.214 206 L C 1.759 178.734 176.870 0.175 0.000 1.120 206 L CA 1.000 55.918 54.840 0.129 0.000 0.799 206 L CB -0.044 42.070 42.059 0.091 0.000 0.925 206 L HN 0.625 nan 8.230 nan 0.000 0.446 207 D N -1.404 119.100 120.400 0.174 0.000 2.123 207 D HA -0.193 4.447 4.640 0.000 0.000 0.200 207 D C 2.152 178.641 176.300 0.314 0.000 0.976 207 D CA 1.291 55.405 54.000 0.190 0.000 0.831 207 D CB -0.362 40.486 40.800 0.081 0.000 0.974 207 D HN 0.072 nan 8.370 nan 0.000 0.469 208 S N -0.445 115.421 115.700 0.276 0.000 2.382 208 S HA -0.121 4.349 4.470 0.000 0.000 0.228 208 S C 1.854 176.591 174.600 0.229 0.000 1.027 208 S CA 0.598 58.978 58.200 0.300 0.000 0.991 208 S CB -0.459 62.887 63.200 0.243 0.000 0.823 208 S HN 0.216 nan 8.310 nan 0.000 0.469 209 L N 1.508 122.858 121.223 0.212 0.000 2.083 209 L HA 0.039 4.379 4.340 0.000 0.000 0.209 209 L C 2.357 179.407 176.870 0.299 0.000 1.083 209 L CA 1.455 56.407 54.840 0.186 0.000 0.752 209 L CB -0.842 41.349 42.059 0.220 0.000 0.899 209 L HN 0.208 nan 8.230 nan 0.000 0.433 210 V N -0.102 119.998 119.914 0.311 0.000 2.392 210 V HA -0.259 3.861 4.120 0.000 0.000 0.249 210 V C 2.534 178.798 176.094 0.284 0.000 1.059 210 V CA 1.881 64.367 62.300 0.311 0.000 1.051 210 V CB -1.258 30.768 31.823 0.338 0.000 0.658 210 V HN 0.653 nan 8.190 nan 0.000 0.455 211 G N -1.270 107.655 108.800 0.209 0.000 2.422 211 G HA2 -0.246 3.715 3.960 0.000 0.000 0.218 211 G HA3 -0.246 3.715 3.960 0.000 0.000 0.218 211 G C 1.407 176.341 174.900 0.056 0.000 1.146 211 G CA 0.484 45.502 45.100 -0.137 0.000 0.769 211 G HN 0.474 nan 8.290 nan 0.000 0.547 212 Q N 0.355 120.192 119.800 0.062 0.000 2.291 212 Q HA 0.090 4.430 4.340 0.000 0.000 0.205 212 Q C 2.599 178.774 176.000 0.291 0.000 0.970 212 Q CA 1.207 57.044 55.803 0.057 0.000 0.876 212 Q CB -0.365 28.191 28.738 -0.305 0.000 0.935 212 Q HN 0.510 nan 8.270 nan 0.000 0.455 213 A N -0.683 122.323 122.820 0.311 0.000 2.095 213 A HA 0.149 4.469 4.320 0.000 0.000 0.212 213 A C 1.936 179.513 177.584 -0.012 0.000 1.162 213 A CA 0.189 52.275 52.037 0.081 0.000 0.753 213 A CB 0.072 18.986 19.000 -0.143 0.000 0.840 213 A HN 0.251 nan 8.150 nan 0.000 0.468 214 L N -1.997 119.263 121.223 0.061 0.000 2.349 214 L HA 0.270 4.610 4.340 0.000 0.000 0.200 214 L C 0.034 176.809 176.870 -0.158 0.000 1.064 214 L CA -0.058 54.740 54.840 -0.069 0.000 0.821 214 L CB -0.277 41.705 42.059 -0.128 0.000 1.027 214 L HN 0.226 nan 8.230 nan 0.000 0.476 215 F N 0.737 120.616 119.950 -0.118 0.000 2.443 215 F HA 0.453 4.980 4.527 0.000 0.000 0.353 215 F C 0.936 176.691 175.800 -0.075 0.000 1.101 215 F CA -0.225 57.711 58.000 -0.107 0.000 1.226 215 F CB 0.671 39.581 39.000 -0.150 0.000 1.140 215 F HN -0.160 nan 8.300 nan 0.000 0.557 216 G N 1.520 110.358 108.800 0.064 0.000 2.680 216 G HA2 0.532 4.492 3.960 0.000 0.000 0.290 216 G HA3 0.532 4.492 3.960 0.000 0.000 0.290 216 G C -1.856 173.086 174.900 0.069 0.000 1.355 216 G CA -0.819 44.311 45.100 0.050 0.000 0.903 216 G HN 0.376 nan 8.290 nan 0.000 0.474 217 D N -0.906 119.552 120.400 0.097 0.000 2.181 217 D HA 0.725 5.365 4.640 0.000 0.000 0.248 217 D C 0.443 176.779 176.300 0.060 0.000 1.020 217 D CA 0.367 54.423 54.000 0.093 0.000 0.891 217 D CB 1.815 42.700 40.800 0.142 0.000 1.187 217 D HN 0.825 nan 8.370 nan 0.000 0.443 218 G N -1.015 107.805 108.800 0.034 0.000 2.355 218 G HA2 0.614 4.574 3.960 0.000 0.000 0.296 218 G HA3 0.614 4.574 3.960 0.000 0.000 0.296 218 G C -1.978 173.003 174.900 0.134 0.000 1.507 218 G CA -0.403 44.725 45.100 0.047 0.000 0.823 218 G HN 0.568 nan 8.290 nan 0.000 0.569 219 A N -0.758 122.215 122.820 0.255 0.000 2.427 219 A HA 1.047 5.367 4.320 0.000 0.000 0.298 219 A C -0.190 177.464 177.584 0.117 0.000 1.036 219 A CA 0.217 52.355 52.037 0.168 0.000 0.701 219 A CB 1.541 20.583 19.000 0.071 0.000 1.250 219 A HN 2.465 nan 8.150 nan 0.000 0.412 220 A N 0.971 123.817 122.820 0.044 0.000 2.386 220 A HA 0.966 5.286 4.320 0.000 0.000 0.311 220 A C -0.250 177.271 177.584 -0.105 0.000 1.068 220 A CA 0.015 51.957 52.037 -0.157 0.000 0.743 220 A CB 1.498 20.389 19.000 -0.182 0.000 1.258 220 A HN 2.482 nan 8.150 nan 0.000 0.429 221 A N 1.544 124.281 122.820 -0.138 0.000 2.435 221 A HA 0.831 5.151 4.320 0.000 0.000 0.304 221 A C -1.027 176.487 177.584 -0.116 0.000 1.064 221 A CA -0.442 51.532 52.037 -0.105 0.000 0.727 221 A CB 0.957 19.905 19.000 -0.087 0.000 1.284 221 A HN 0.954 nan 8.150 nan 0.000 0.415 222 L N 1.581 122.736 121.223 -0.114 0.000 2.333 222 L HA 0.650 4.990 4.340 0.000 0.000 0.263 222 L C -0.972 175.787 176.870 -0.184 0.000 1.014 222 L CA -0.895 53.867 54.840 -0.130 0.000 0.820 222 L CB 1.864 43.854 42.059 -0.114 0.000 1.352 222 L HN 0.442 nan 8.230 nan 0.000 0.421 223 I N 2.432 122.855 120.570 -0.246 0.000 2.382 223 I HA 0.423 4.593 4.170 0.000 0.000 0.285 223 I C -0.481 175.428 176.117 -0.348 0.000 1.007 223 I CA -0.381 60.664 61.300 -0.424 0.000 1.142 223 I CB 1.778 39.336 38.000 -0.737 0.000 1.289 223 I HN 0.200 nan 8.210 nan 0.000 0.453 224 V N 5.324 125.061 119.914 -0.296 0.000 2.555 224 V HA 0.959 5.079 4.120 0.000 0.000 0.302 224 V C 0.321 176.294 176.094 -0.201 0.000 1.038 224 V CA -0.402 61.774 62.300 -0.207 0.000 0.887 224 V CB 1.983 33.708 31.823 -0.162 0.000 0.991 224 V HN 0.933 nan 8.190 nan 0.000 0.434 225 G N 2.121 110.837 108.800 -0.140 0.000 2.632 225 G HA2 0.550 4.510 3.960 0.000 0.000 0.292 225 G HA3 0.550 4.510 3.960 0.000 0.000 0.292 225 G C -1.239 173.631 174.900 -0.049 0.000 1.465 225 G CA -0.441 44.603 45.100 -0.093 0.000 0.824 225 G HN 0.569 nan 8.290 nan 0.000 0.509 226 S N 0.131 115.812 115.700 -0.033 0.000 2.654 226 S HA 0.553 5.023 4.470 0.000 0.000 0.283 226 S C -0.451 174.154 174.600 0.008 0.000 1.180 226 S CA -0.306 57.885 58.200 -0.015 0.000 1.021 226 S CB 1.007 64.195 63.200 -0.020 0.000 1.018 226 S HN 0.704 nan 8.310 nan 0.000 0.532 227 D N 1.205 121.611 120.400 0.011 0.000 2.812 227 D HA -0.096 4.544 4.640 0.000 0.000 0.237 227 D C -2.506 173.814 176.300 0.034 0.000 1.162 227 D CA 0.161 54.173 54.000 0.020 0.000 0.740 227 D CB -1.448 39.365 40.800 0.021 0.000 1.000 227 D HN 0.245 nan 8.370 nan 0.000 0.416 228 P HA 0.080 nan 4.420 nan 0.000 0.269 228 P C 0.284 177.613 177.300 0.047 0.000 1.215 228 P CA -0.478 62.657 63.100 0.058 0.000 0.780 228 P CB 0.741 32.469 31.700 0.047 0.000 0.898 229 V N 4.942 124.890 119.914 0.058 0.000 2.470 229 V HA 0.128 4.248 4.120 0.000 0.000 0.276 229 V C -1.811 174.294 176.094 0.018 0.000 1.040 229 V CA -1.349 60.970 62.300 0.032 0.000 1.008 229 V CB 0.146 31.984 31.823 0.024 0.000 0.990 229 V HN 0.581 nan 8.190 nan 0.000 0.477 230 P HA 0.085 nan 4.420 nan 0.000 0.266 230 P C 0.322 177.618 177.300 -0.005 0.000 1.195 230 P CA 0.092 63.192 63.100 0.000 0.000 0.768 230 P CB 0.187 31.886 31.700 -0.003 0.000 0.838 231 E N 0.545 120.740 120.200 -0.009 0.000 2.660 231 E HA -0.225 4.125 4.350 0.000 0.000 0.260 231 E C 0.436 177.025 176.600 -0.018 0.000 1.122 231 E CA 0.274 56.665 56.400 -0.015 0.000 0.755 231 E CB -1.039 28.651 29.700 -0.017 0.000 1.345 231 E HN 0.354 nan 8.360 nan 0.000 0.421 232 I N -0.636 119.925 120.570 -0.014 0.000 3.990 232 I HA 0.133 4.303 4.170 0.000 0.000 0.275 232 I C 0.845 176.950 176.117 -0.020 0.000 1.157 232 I CA 0.693 61.975 61.300 -0.029 0.000 1.338 232 I CB -0.037 37.943 38.000 -0.034 0.000 1.588 232 I HN 0.007 nan 8.210 nan 0.000 0.441 233 E N 1.810 122.024 120.200 0.022 0.000 2.250 233 E HA 0.290 4.640 4.350 0.000 0.000 0.269 233 E C -0.108 176.530 176.600 0.063 0.000 1.018 233 E CA -0.506 55.949 56.400 0.093 0.000 0.873 233 E CB 2.019 31.825 29.700 0.176 0.000 1.134 233 E HN -0.063 nan 8.360 nan 0.000 0.403 234 K N 3.147 123.592 120.400 0.076 0.000 2.530 234 K HA 0.283 4.603 4.320 0.000 0.000 0.230 234 K C -2.600 173.997 176.600 -0.005 0.000 1.002 234 K CA -2.185 54.113 56.287 0.019 0.000 1.014 234 K CB 0.900 33.404 32.500 0.006 0.000 1.286 234 K HN 0.198 nan 8.250 nan 0.000 0.480 235 P HA -0.007 nan 4.420 nan 0.000 0.265 235 P C 0.151 177.382 177.300 -0.114 0.000 1.187 235 P CA 0.195 63.266 63.100 -0.049 0.000 0.766 235 P CB 0.798 32.472 31.700 -0.043 0.000 0.820 236 I N 0.431 120.916 120.570 -0.143 0.000 3.366 236 I HA 0.177 4.347 4.170 0.000 0.000 0.267 236 I C 0.275 176.030 176.117 -0.604 0.000 1.149 236 I CA 0.662 61.764 61.300 -0.330 0.000 1.436 236 I CB 0.165 38.030 38.000 -0.225 0.000 1.379 236 I HN 0.138 nan 8.210 nan 0.000 0.460 237 F N 0.421 120.344 119.950 -0.046 0.000 2.601 237 F HA 0.442 4.969 4.527 0.000 0.000 0.309 237 F C -0.424 175.365 175.800 -0.018 0.000 1.089 237 F CA -0.836 57.153 58.000 -0.018 0.000 0.940 237 F CB 1.636 40.651 39.000 0.025 0.000 1.273 237 F HN -0.211 nan 8.300 nan 0.000 0.450 238 E N 2.344 122.661 120.200 0.195 0.000 2.195 238 E HA 0.553 4.903 4.350 0.000 0.000 0.271 238 E C -0.974 175.686 176.600 0.099 0.000 0.923 238 E CA -0.860 55.593 56.400 0.089 0.000 0.790 238 E CB 2.224 31.938 29.700 0.023 0.000 1.155 238 E HN 0.483 nan 8.360 nan 0.000 0.402 239 M N 2.252 121.888 119.600 0.060 0.000 2.318 239 M HA 0.222 4.702 4.480 0.000 0.000 0.347 239 M C 0.184 176.525 176.300 0.069 0.000 1.175 239 M CA -0.231 55.097 55.300 0.046 0.000 1.075 239 M CB 1.559 34.158 32.600 -0.003 0.000 1.614 239 M HN 0.393 nan 8.290 nan 0.000 0.456 240 V N 1.570 121.552 119.914 0.114 0.000 3.251 240 V HA 0.233 4.353 4.120 0.000 0.000 0.239 240 V C -0.731 175.485 176.094 0.203 0.000 1.332 240 V CA 0.149 62.552 62.300 0.173 0.000 1.224 240 V CB 0.810 32.818 31.823 0.307 0.000 1.004 240 V HN 0.903 nan 8.190 nan 0.000 0.464 241 W N 0.245 121.499 121.300 -0.077 0.000 3.363 241 W HA 0.556 5.216 4.660 0.000 0.000 0.306 241 W C -0.981 175.448 176.519 -0.150 0.000 1.253 241 W CA 0.053 57.324 57.345 -0.123 0.000 1.195 241 W CB 1.561 30.912 29.460 -0.180 0.000 1.366 241 W HN 0.041 nan 8.180 nan 0.000 0.551 242 T N 1.466 115.623 114.554 -0.661 0.000 2.883 242 T HA 0.927 5.277 4.350 0.000 0.000 0.301 242 T C -1.003 173.007 174.700 -1.151 0.000 1.158 242 T CA -0.427 61.287 62.100 -0.643 0.000 1.007 242 T CB 1.676 70.322 68.868 -0.370 0.000 1.186 242 T HN 1.311 nan 8.240 nan 0.000 0.499 243 A N 1.008 123.417 122.820 -0.685 0.000 2.606 243 A HA 0.837 5.157 4.320 0.000 0.000 0.293 243 A C -1.380 176.083 177.584 -0.201 0.000 1.082 243 A CA -0.834 50.904 52.037 -0.498 0.000 0.685 243 A CB 2.105 20.883 19.000 -0.371 0.000 1.284 243 A HN 0.995 nan 8.150 nan 0.000 0.408 244 Q N 0.330 120.042 119.800 -0.147 0.000 2.315 244 Q HA 0.673 5.013 4.340 0.000 0.000 0.273 244 Q C -1.472 174.482 176.000 -0.075 0.000 1.053 244 Q CA -0.299 55.445 55.803 -0.099 0.000 0.817 244 Q CB 2.416 31.077 28.738 -0.128 0.000 1.326 244 Q HN 0.916 nan 8.270 nan 0.000 0.423 245 T N 2.684 117.204 114.554 -0.057 0.000 2.821 245 T HA 0.607 4.957 4.350 0.000 0.000 0.306 245 T C -1.485 173.182 174.700 -0.055 0.000 1.313 245 T CA -0.430 61.647 62.100 -0.039 0.000 1.012 245 T CB 1.116 69.990 68.868 0.010 0.000 1.298 245 T HN 0.527 nan 8.240 nan 0.000 0.502 246 I N 2.684 123.228 120.570 -0.043 0.000 2.362 246 I HA 0.580 4.750 4.170 0.000 0.000 0.289 246 I C 0.650 176.756 176.117 -0.018 0.000 0.994 246 I CA -0.940 60.336 61.300 -0.040 0.000 1.158 246 I CB 1.553 39.529 38.000 -0.040 0.000 1.315 246 I HN 0.768 nan 8.210 nan 0.000 0.451 247 A N 9.110 131.922 122.820 -0.014 0.000 2.462 247 A HA 0.443 4.763 4.320 0.000 0.000 0.243 247 A C -2.221 175.357 177.584 -0.010 0.000 1.076 247 A CA -1.012 51.017 52.037 -0.013 0.000 0.773 247 A CB -0.508 18.478 19.000 -0.023 0.000 1.010 247 A HN 0.437 nan 8.150 nan 0.000 0.493 248 P HA 0.042 nan 4.420 nan 0.000 0.268 248 P C -0.520 176.775 177.300 -0.008 0.000 1.208 248 P CA 0.125 63.221 63.100 -0.006 0.000 0.777 248 P CB 0.266 31.964 31.700 -0.004 0.000 0.875 249 D N -0.055 120.342 120.400 -0.005 0.000 2.701 249 D HA -0.131 4.509 4.640 0.000 0.000 0.235 249 D C 0.167 176.464 176.300 -0.005 0.000 1.155 249 D CA 1.464 55.462 54.000 -0.005 0.000 0.649 249 D CB -1.489 39.307 40.800 -0.007 0.000 1.050 249 D HN 0.546 nan 8.370 nan 0.000 0.425 250 S N -1.656 114.042 115.700 -0.003 0.000 2.855 250 S HA 0.168 4.638 4.470 0.000 0.000 0.249 250 S C 0.229 174.833 174.600 0.006 0.000 1.033 250 S CA -0.656 57.544 58.200 -0.001 0.000 1.038 250 S CB 1.009 64.207 63.200 -0.003 0.000 0.960 250 S HN 0.245 nan 8.310 nan 0.000 0.548 251 E N 1.346 121.550 120.200 0.006 0.000 2.415 251 E HA 0.396 4.746 4.350 0.000 0.000 0.263 251 E C 1.271 177.879 176.600 0.013 0.000 0.995 251 E CA 1.175 57.581 56.400 0.012 0.000 0.915 251 E CB -0.110 29.596 29.700 0.010 0.000 0.951 251 E HN 0.606 nan 8.360 nan 0.000 0.449 252 G N 2.899 111.711 108.800 0.019 0.000 2.184 252 G HA2 -0.401 3.559 3.960 0.000 0.000 0.264 252 G HA3 -0.401 3.559 3.960 0.000 0.000 0.264 252 G C 0.970 175.875 174.900 0.008 0.000 0.975 252 G CA 0.678 45.787 45.100 0.016 0.000 0.642 252 G HN 0.761 nan 8.290 nan 0.000 0.536 253 A N -0.537 122.289 122.820 0.011 0.000 1.892 253 A HA 0.357 4.677 4.320 0.000 0.000 0.218 253 A C 1.218 178.795 177.584 -0.012 0.000 1.188 253 A CA 1.702 53.742 52.037 0.005 0.000 0.631 253 A CB -0.067 18.943 19.000 0.016 0.000 0.822 253 A HN 1.060 nan 8.150 nan 0.000 0.447 254 I N 0.320 120.892 120.570 0.005 0.000 2.503 254 I HA 0.291 4.462 4.170 0.000 0.000 0.282 254 I C -1.753 174.354 176.117 -0.016 0.000 1.059 254 I CA -0.605 60.675 61.300 -0.033 0.000 1.081 254 I CB 1.867 39.917 38.000 0.083 0.000 1.210 254 I HN 0.011 nan 8.210 nan 0.000 0.450 255 D N 4.301 124.662 120.400 -0.065 0.000 2.228 255 D HA 0.738 5.378 4.640 0.000 0.000 0.247 255 D C -0.051 176.174 176.300 -0.126 0.000 0.995 255 D CA -0.251 53.700 54.000 -0.082 0.000 0.903 255 D CB 2.501 43.251 40.800 -0.083 0.000 1.205 255 D HN 0.632 nan 8.370 nan 0.000 0.459 256 G N 0.728 109.358 108.800 -0.283 0.000 2.733 256 G HA2 0.468 4.428 3.960 0.000 0.000 0.289 256 G HA3 0.468 4.428 3.960 0.000 0.000 0.289 256 G C -1.320 173.364 174.900 -0.359 0.000 1.473 256 G CA -0.580 44.398 45.100 -0.203 0.000 1.123 256 G HN 0.393 nan 8.290 nan 0.000 0.544 257 H N 2.226 121.384 119.070 0.146 0.000 2.589 257 H HA 0.380 4.936 4.556 0.000 0.000 0.351 257 H C -1.051 174.305 175.328 0.046 0.000 1.074 257 H CA -0.785 55.313 56.048 0.084 0.000 1.203 257 H CB 2.804 32.609 29.762 0.071 0.000 1.558 257 H HN 0.399 nan 8.280 nan 0.000 0.522 258 L N 4.523 125.820 121.223 0.123 0.000 2.261 258 L HA 0.269 4.609 4.340 0.000 0.000 0.289 258 L C -0.214 176.684 176.870 0.047 0.000 1.059 258 L CA -0.140 54.732 54.840 0.053 0.000 0.816 258 L CB -0.205 41.864 42.059 0.015 0.000 1.191 258 L HN 0.465 nan 8.230 nan 0.000 0.431 259 R N 2.969 123.487 120.500 0.030 0.000 2.950 259 R HA 0.338 4.678 4.340 0.000 0.000 0.253 259 R C 0.692 176.985 176.300 -0.011 0.000 1.168 259 R CA -0.769 55.338 56.100 0.011 0.000 1.014 259 R CB 0.491 30.798 30.300 0.012 0.000 1.228 259 R HN 0.529 nan 8.270 nan 0.000 0.487 260 E N 0.777 120.967 120.200 -0.017 0.000 2.209 260 E HA -0.124 4.226 4.350 0.000 0.000 0.196 260 E C 0.925 177.507 176.600 -0.029 0.000 0.993 260 E CA 1.647 58.035 56.400 -0.021 0.000 0.819 260 E CB 0.082 29.770 29.700 -0.020 0.000 0.745 260 E HN 0.574 nan 8.360 nan 0.000 0.477 261 A N 0.554 123.349 122.820 -0.043 0.000 2.337 261 A HA 0.424 4.745 4.320 0.000 0.000 0.227 261 A C 0.883 178.430 177.584 -0.062 0.000 1.259 261 A CA 0.653 52.651 52.037 -0.065 0.000 0.870 261 A CB -0.191 18.740 19.000 -0.116 0.000 0.927 261 A HN 0.284 nan 8.150 nan 0.000 0.497 262 G N -1.003 107.774 108.800 -0.038 0.000 2.512 262 G HA2 0.059 4.019 3.960 0.000 0.000 0.210 262 G HA3 0.059 4.019 3.960 0.000 0.000 0.210 262 G C -0.580 174.304 174.900 -0.027 0.000 1.295 262 G CA -0.249 44.834 45.100 -0.029 0.000 0.934 262 G HN 1.165 nan 8.290 nan 0.000 0.554 263 L N 1.858 123.062 121.223 -0.032 0.000 2.255 263 L HA 0.667 5.007 4.340 0.000 0.000 0.289 263 L C 1.353 178.192 176.870 -0.052 0.000 1.046 263 L CA 0.611 55.434 54.840 -0.028 0.000 0.816 263 L CB 0.661 42.699 42.059 -0.035 0.000 1.197 263 L HN 1.276 nan 8.230 nan 0.000 0.427 264 T N 1.921 116.461 114.554 -0.024 0.000 2.849 264 T HA 0.517 4.867 4.350 0.000 0.000 0.284 264 T C -0.450 174.172 174.700 -0.129 0.000 1.004 264 T CA -0.440 61.602 62.100 -0.096 0.000 1.021 264 T CB 0.987 69.851 68.868 -0.006 0.000 1.013 264 T HN 0.456 nan 8.240 nan 0.000 0.527 265 F N 1.570 121.206 119.950 -0.522 0.000 2.557 265 F HA 0.499 5.027 4.527 0.000 0.000 0.316 265 F C -1.052 174.411 175.800 -0.562 0.000 1.141 265 F CA -0.774 56.973 58.000 -0.421 0.000 0.922 265 F CB 1.546 40.353 39.000 -0.321 0.000 1.194 265 F HN 0.738 nan 8.300 nan 0.000 0.443 266 H N 7.040 125.836 119.070 -0.457 0.000 2.600 266 H HA 0.504 5.060 4.556 0.000 0.000 0.357 266 H C -1.208 173.826 175.328 -0.489 0.000 1.106 266 H CA -0.884 54.964 56.048 -0.332 0.000 1.193 266 H CB 2.619 32.319 29.762 -0.103 0.000 1.594 266 H HN 0.606 nan 8.280 nan 0.000 0.526 267 L N 4.250 125.326 121.223 -0.244 0.000 2.353 267 L HA 0.266 4.606 4.340 0.000 0.000 0.270 267 L C 0.639 177.486 176.870 -0.038 0.000 1.003 267 L CA -0.202 54.531 54.840 -0.179 0.000 0.862 267 L CB 1.179 43.147 42.059 -0.152 0.000 1.221 267 L HN 0.474 nan 8.230 nan 0.000 0.430 268 L N 1.868 123.081 121.223 -0.018 0.000 2.728 268 L HA 0.289 4.629 4.340 0.000 0.000 0.238 268 L C 0.515 177.389 176.870 0.006 0.000 1.143 268 L CA 0.252 55.097 54.840 0.008 0.000 0.937 268 L CB 0.117 42.184 42.059 0.014 0.000 1.225 268 L HN 0.526 nan 8.230 nan 0.000 0.507 269 K N -0.664 119.737 120.400 0.001 0.000 2.054 269 K HA 0.293 4.613 4.320 0.000 0.000 0.248 269 K C -1.089 175.512 176.600 0.002 0.000 1.019 269 K CA -0.698 55.590 56.287 0.002 0.000 0.855 269 K CB 1.018 33.517 32.500 -0.002 0.000 1.473 269 K HN -0.266 nan 8.250 nan 0.000 0.483 270 D N 1.135 121.533 120.400 -0.003 0.000 2.493 270 D HA 0.165 4.806 4.640 0.000 0.000 0.235 270 D C 0.529 176.818 176.300 -0.017 0.000 1.117 270 D CA -0.148 53.848 54.000 -0.006 0.000 0.930 270 D CB 0.544 41.338 40.800 -0.010 0.000 1.010 270 D HN 0.254 nan 8.370 nan 0.000 0.514 271 V N 4.894 124.804 119.914 -0.007 0.000 2.231 271 V HA -0.168 3.952 4.120 0.000 0.000 0.248 271 V C -0.635 175.418 176.094 -0.068 0.000 1.054 271 V CA 1.869 64.156 62.300 -0.022 0.000 1.015 271 V CB -1.182 30.655 31.823 0.023 0.000 0.638 271 V HN 0.521 nan 8.190 nan 0.000 0.444 272 P HA -0.157 nan 4.420 nan 0.000 0.216 272 P C 1.658 178.901 177.300 -0.096 0.000 1.150 272 P CA 2.095 65.143 63.100 -0.086 0.000 0.843 272 P CB -0.392 31.281 31.700 -0.046 0.000 0.787 273 G N -0.136 108.624 108.800 -0.067 0.000 2.414 273 G HA2 -0.210 3.750 3.960 0.000 0.000 0.215 273 G HA3 -0.210 3.750 3.960 0.000 0.000 0.215 273 G C 1.608 176.461 174.900 -0.078 0.000 1.188 273 G CA 0.601 45.665 45.100 -0.061 0.000 0.783 273 G HN 0.232 nan 8.290 nan 0.000 0.537 274 I N 0.252 120.775 120.570 -0.079 0.000 2.127 274 I HA -0.183 3.987 4.170 0.000 0.000 0.241 274 I C 2.850 178.884 176.117 -0.138 0.000 1.075 274 I CA 0.661 61.910 61.300 -0.085 0.000 1.334 274 I CB -0.376 37.584 38.000 -0.067 0.000 1.040 274 I HN 0.032 nan 8.210 nan 0.000 0.405 275 V N 0.981 120.768 119.914 -0.212 0.000 2.231 275 V HA -0.333 3.787 4.120 0.000 0.000 0.248 275 V C 2.634 178.548 176.094 -0.299 0.000 1.054 275 V CA 2.511 64.587 62.300 -0.373 0.000 1.015 275 V CB -0.924 30.514 31.823 -0.642 0.000 0.638 275 V HN 0.639 nan 8.190 nan 0.000 0.444 276 S N -0.256 115.311 115.700 -0.223 0.000 2.423 276 S HA -0.246 4.224 4.470 0.000 0.000 0.231 276 S C 1.951 176.488 174.600 -0.104 0.000 1.014 276 S CA 1.639 59.746 58.200 -0.155 0.000 0.965 276 S CB -0.421 62.711 63.200 -0.114 0.000 0.785 276 S HN 0.621 nan 8.310 nan 0.000 0.495 277 K N 1.466 121.811 120.400 -0.092 0.000 2.217 277 K HA 0.088 4.408 4.320 0.000 0.000 0.202 277 K C 1.253 177.822 176.600 -0.052 0.000 1.051 277 K CA 1.106 57.359 56.287 -0.057 0.000 0.952 277 K CB -0.050 32.421 32.500 -0.048 0.000 0.736 277 K HN 0.332 nan 8.250 nan 0.000 0.453 278 N N 0.237 118.891 118.700 -0.077 0.000 2.205 278 N HA -0.000 4.740 4.740 0.000 0.000 0.201 278 N C 1.164 176.632 175.510 -0.069 0.000 1.128 278 N CA 0.155 53.170 53.050 -0.058 0.000 0.867 278 N CB 0.482 38.934 38.487 -0.058 0.000 0.996 278 N HN 0.144 nan 8.380 nan 0.000 0.503 279 I N 1.121 121.623 120.570 -0.113 0.000 2.353 279 I HA -0.138 4.032 4.170 0.000 0.000 0.248 279 I C 1.859 177.941 176.117 -0.058 0.000 1.119 279 I CA 1.320 62.525 61.300 -0.159 0.000 1.417 279 I CB -0.091 37.782 38.000 -0.211 0.000 1.078 279 I HN -0.047 nan 8.210 nan 0.000 0.421 280 T N 0.578 115.125 114.554 -0.011 0.000 2.746 280 T HA -0.245 4.105 4.350 0.000 0.000 0.267 280 T C 1.947 176.683 174.700 0.059 0.000 1.039 280 T CA 1.669 63.793 62.100 0.040 0.000 1.142 280 T CB -0.268 68.651 68.868 0.086 0.000 0.866 280 T HN 0.338 nan 8.240 nan 0.000 0.444 281 K N 1.149 121.579 120.400 0.050 0.000 2.063 281 K HA -0.089 4.231 4.320 0.000 0.000 0.208 281 K C 2.505 179.160 176.600 0.091 0.000 1.048 281 K CA 1.348 57.673 56.287 0.064 0.000 0.928 281 K CB -0.338 32.191 32.500 0.047 0.000 0.713 281 K HN 0.295 nan 8.250 nan 0.000 0.442 282 A N 1.263 124.148 122.820 0.108 0.000 1.902 282 A HA -0.116 4.205 4.320 0.000 0.000 0.217 282 A C 2.141 179.861 177.584 0.227 0.000 1.181 282 A CA 1.263 53.424 52.037 0.207 0.000 0.623 282 A CB -0.559 18.614 19.000 0.287 0.000 0.818 282 A HN 0.324 nan 8.150 nan 0.000 0.443 283 L N -0.091 121.239 121.223 0.178 0.000 2.046 283 L HA -0.160 4.180 4.340 0.000 0.000 0.208 283 L C 2.722 179.686 176.870 0.157 0.000 1.077 283 L CA 1.520 56.428 54.840 0.112 0.000 0.747 283 L CB -0.538 41.281 42.059 -0.401 0.000 0.896 283 L HN 0.461 nan 8.230 nan 0.000 0.432 284 V N -3.061 116.937 119.914 0.140 0.000 2.515 284 V HA -0.197 3.923 4.120 0.000 0.000 0.250 284 V C 2.109 178.209 176.094 0.011 0.000 1.058 284 V CA 1.555 63.940 62.300 0.142 0.000 1.064 284 V CB -0.491 31.407 31.823 0.124 0.000 0.675 284 V HN 0.446 nan 8.190 nan 0.000 0.461 285 E N 0.541 120.738 120.200 -0.005 0.000 2.153 285 E HA -0.131 4.219 4.350 0.000 0.000 0.194 285 E C 2.237 178.553 176.600 -0.473 0.000 0.988 285 E CA 1.487 57.840 56.400 -0.079 0.000 0.811 285 E CB -0.132 29.633 29.700 0.109 0.000 0.746 285 E HN 0.770 nan 8.360 nan 0.000 0.466 286 A N -0.417 122.065 122.820 -0.563 0.000 1.911 286 A HA -0.012 4.308 4.320 0.000 0.000 0.212 286 A C 1.539 178.419 177.584 -1.173 0.000 1.189 286 A CA 0.665 51.942 52.037 -1.267 0.000 0.639 286 A CB -0.182 18.319 19.000 -0.832 0.000 0.839 286 A HN 0.178 nan 8.150 nan 0.000 0.449 287 F N -1.119 118.588 119.950 -0.404 0.000 2.717 287 F HA 0.218 4.746 4.527 0.000 0.000 0.297 287 F C 2.040 177.686 175.800 -0.256 0.000 1.113 287 F CA 0.510 58.319 58.000 -0.318 0.000 1.319 287 F CB 0.234 39.160 39.000 -0.123 0.000 1.097 287 F HN 0.116 nan 8.300 nan 0.000 0.595 288 E N 1.476 121.640 120.200 -0.060 0.000 2.051 288 E HA -0.131 4.220 4.350 0.000 0.000 0.192 288 E C -0.659 175.851 176.600 -0.150 0.000 0.991 288 E CA 1.409 57.768 56.400 -0.068 0.000 0.799 288 E CB -1.411 28.261 29.700 -0.046 0.000 0.748 288 E HN 0.123 nan 8.360 nan 0.000 0.449 289 P HA -0.118 nan 4.420 nan 0.000 0.223 289 P C 0.666 177.806 177.300 -0.266 0.000 1.144 289 P CA 1.078 64.028 63.100 -0.249 0.000 0.783 289 P CB 0.025 31.526 31.700 -0.332 0.000 0.771 290 L N -2.510 118.521 121.223 -0.320 0.000 2.640 290 L HA 0.322 4.662 4.340 0.000 0.000 0.230 290 L C 1.380 178.100 176.870 -0.249 0.000 1.123 290 L CA 0.487 55.104 54.840 -0.372 0.000 0.900 290 L CB -0.684 41.008 42.059 -0.611 0.000 1.146 290 L HN 0.073 nan 8.230 nan 0.000 0.484 291 G N 2.216 110.920 108.800 -0.160 0.000 2.160 291 G HA2 -0.315 3.645 3.960 0.000 0.000 0.251 291 G HA3 -0.315 3.645 3.960 0.000 0.000 0.251 291 G C 0.021 174.868 174.900 -0.088 0.000 1.008 291 G CA 0.628 45.666 45.100 -0.103 0.000 0.724 291 G HN 0.417 nan 8.290 nan 0.000 0.514 292 I N -1.140 119.388 120.570 -0.070 0.000 2.441 292 I HA 0.819 4.989 4.170 0.000 0.000 0.295 292 I C 0.677 176.758 176.117 -0.061 0.000 0.994 292 I CA 0.082 61.341 61.300 -0.068 0.000 1.144 292 I CB 2.177 40.126 38.000 -0.085 0.000 1.314 292 I HN 0.302 nan 8.210 nan 0.000 0.445 293 S N 2.124 117.708 115.700 -0.193 0.000 2.649 293 S HA 0.227 4.697 4.470 0.000 0.000 0.246 293 S C 0.264 174.390 174.600 -0.789 0.000 1.057 293 S CA -0.140 57.814 58.200 -0.410 0.000 1.051 293 S CB -0.293 62.759 63.200 -0.247 0.000 1.018 293 S HN 0.745 nan 8.310 nan 0.000 0.569 294 D N 1.474 121.603 120.400 -0.453 0.000 2.393 294 D HA 0.190 4.830 4.640 0.000 0.000 0.232 294 D C -0.310 175.848 176.300 -0.237 0.000 1.192 294 D CA -0.513 53.284 54.000 -0.339 0.000 0.882 294 D CB 0.157 40.871 40.800 -0.143 0.000 1.038 294 D HN 0.200 nan 8.370 nan 0.000 0.499 295 Y N 2.180 122.484 120.300 0.007 0.000 2.578 295 Y HA 0.088 4.638 4.550 0.000 0.000 0.297 295 Y C 1.703 177.725 175.900 0.204 0.000 1.176 295 Y CA -0.056 58.094 58.100 0.083 0.000 1.315 295 Y CB -0.268 38.320 38.460 0.213 0.000 1.031 295 Y HN 0.426 nan 8.280 nan 0.000 0.524 296 N N -0.976 117.846 118.700 0.202 0.000 2.299 296 N HA -0.048 4.692 4.740 0.000 0.000 0.187 296 N C 1.612 177.216 175.510 0.157 0.000 1.099 296 N CA 0.821 53.974 53.050 0.173 0.000 0.867 296 N CB 0.170 38.709 38.487 0.086 0.000 0.974 296 N HN 0.315 nan 8.380 nan 0.000 0.477 297 S N 0.247 116.016 115.700 0.115 0.000 2.593 297 S HA 0.119 4.589 4.470 0.000 0.000 0.217 297 S C 0.903 175.587 174.600 0.141 0.000 0.966 297 S CA -0.429 57.834 58.200 0.105 0.000 0.914 297 S CB -0.431 62.804 63.200 0.057 0.000 0.776 297 S HN 0.284 nan 8.310 nan 0.000 0.523 298 I N -1.381 119.268 120.570 0.131 0.000 2.863 298 I HA 0.786 4.956 4.170 0.000 0.000 0.311 298 I C -0.263 175.980 176.117 0.209 0.000 1.026 298 I CA -1.859 59.483 61.300 0.071 0.000 1.077 298 I CB 1.276 39.125 38.000 -0.251 0.000 1.262 298 I HN 0.083 nan 8.210 nan 0.000 0.461 299 F N 0.697 120.739 119.950 0.154 0.000 2.377 299 F HA 0.720 5.247 4.527 0.000 0.000 0.328 299 F C -1.216 174.665 175.800 0.135 0.000 1.094 299 F CA -0.773 57.350 58.000 0.204 0.000 1.093 299 F CB 0.502 39.608 39.000 0.176 0.000 1.214 299 F HN 0.433 nan 8.300 nan 0.000 0.518 300 W N 3.165 124.615 121.300 0.249 0.000 2.736 300 W HA 0.713 5.373 4.660 0.000 0.000 0.335 300 W C -1.556 175.060 176.519 0.161 0.000 1.059 300 W CA -0.651 56.780 57.345 0.143 0.000 1.226 300 W CB 2.122 31.668 29.460 0.144 0.000 1.416 300 W HN 0.331 nan 8.180 nan 0.000 0.505 301 I N 3.418 124.166 120.570 0.296 0.000 2.500 301 I HA 0.593 4.763 4.170 0.000 0.000 0.286 301 I C -0.408 175.845 176.117 0.227 0.000 1.063 301 I CA -0.544 60.878 61.300 0.203 0.000 1.062 301 I CB 1.568 39.596 38.000 0.046 0.000 1.223 301 I HN 0.418 nan 8.210 nan 0.000 0.435 302 A N 4.541 127.518 122.820 0.261 0.000 2.374 302 A HA 0.725 5.045 4.320 0.000 0.000 0.305 302 A C -0.679 176.950 177.584 0.075 0.000 1.053 302 A CA -0.708 51.470 52.037 0.234 0.000 0.726 302 A CB 1.416 20.701 19.000 0.475 0.000 1.229 302 A HN 0.597 nan 8.150 nan 0.000 0.431 303 Q N 3.579 123.281 119.800 -0.164 0.000 2.244 303 Q HA 0.205 4.545 4.340 0.000 0.000 0.276 303 Q C -2.148 173.919 176.000 0.111 0.000 1.122 303 Q CA -1.073 54.670 55.803 -0.099 0.000 0.920 303 Q CB 0.376 28.969 28.738 -0.241 0.000 1.186 303 Q HN 0.405 nan 8.270 nan 0.000 0.393 304 P HA 0.132 nan 4.420 nan 0.000 0.225 304 P C 0.512 177.832 177.300 0.034 0.000 1.830 304 P CA -0.027 63.127 63.100 0.091 0.000 1.051 304 P CB 0.511 32.233 31.700 0.036 0.000 1.929 305 G N 1.918 110.791 108.800 0.121 0.000 2.469 305 G HA2 -0.006 3.954 3.960 0.000 0.000 0.219 305 G HA3 -0.006 3.954 3.960 0.000 0.000 0.219 305 G C 0.703 175.591 174.900 -0.020 0.000 1.150 305 G CA 0.749 45.883 45.100 0.057 0.000 0.763 305 G HN 0.636 nan 8.290 nan 0.000 0.561 306 G N -2.075 106.743 108.800 0.030 0.000 2.623 306 G HA2 0.510 4.470 3.960 0.000 0.000 0.290 306 G HA3 0.510 4.470 3.960 0.000 0.000 0.290 306 G C -2.380 172.532 174.900 0.020 0.000 1.437 306 G CA -0.138 44.967 45.100 0.009 0.000 0.798 306 G HN -0.143 nan 8.290 nan 0.000 0.488 307 P HA 0.004 nan 4.420 nan 0.000 0.219 307 P C 2.026 179.330 177.300 0.007 0.000 1.150 307 P CA 1.689 64.793 63.100 0.007 0.000 0.814 307 P CB 0.163 31.860 31.700 -0.005 0.000 0.787 308 A N 0.056 122.879 122.820 0.006 0.000 1.908 308 A HA -0.192 4.128 4.320 0.000 0.000 0.218 308 A C 2.294 179.869 177.584 -0.015 0.000 1.181 308 A CA 1.522 53.557 52.037 -0.003 0.000 0.627 308 A CB -1.650 17.352 19.000 0.003 0.000 0.818 308 A HN 0.119 nan 8.150 nan 0.000 0.445 309 I N -0.200 120.366 120.570 -0.006 0.000 2.163 309 I HA -0.300 3.870 4.170 0.000 0.000 0.243 309 I C 2.409 178.515 176.117 -0.020 0.000 1.085 309 I CA 1.391 62.670 61.300 -0.036 0.000 1.347 309 I CB -0.413 37.589 38.000 0.003 0.000 1.044 309 I HN 0.326 nan 8.210 nan 0.000 0.408 310 L N 0.138 121.378 121.223 0.027 0.000 2.012 310 L HA -0.248 4.092 4.340 0.000 0.000 0.210 310 L C 2.158 179.010 176.870 -0.030 0.000 1.073 310 L CA 1.372 56.225 54.840 0.023 0.000 0.748 310 L CB -0.881 41.203 42.059 0.041 0.000 0.891 310 L HN 0.275 nan 8.230 nan 0.000 0.431 311 D N -0.307 120.076 120.400 -0.028 0.000 2.144 311 D HA -0.157 4.484 4.640 0.000 0.000 0.200 311 D C 2.356 178.625 176.300 -0.053 0.000 0.978 311 D CA 0.999 54.975 54.000 -0.041 0.000 0.833 311 D CB -0.126 40.657 40.800 -0.029 0.000 0.961 311 D HN 0.412 nan 8.370 nan 0.000 0.470 312 Q N 0.138 119.905 119.800 -0.053 0.000 2.172 312 Q HA -0.043 4.298 4.340 0.000 0.000 0.200 312 Q C 2.322 178.274 176.000 -0.080 0.000 0.964 312 Q CA 0.545 56.311 55.803 -0.062 0.000 0.855 312 Q CB 0.199 28.899 28.738 -0.063 0.000 0.918 312 Q HN 0.136 nan 8.270 nan 0.000 0.444 313 V N 1.281 121.138 119.914 -0.095 0.000 2.295 313 V HA -0.283 3.837 4.120 0.000 0.000 0.246 313 V C 2.216 178.225 176.094 -0.142 0.000 1.049 313 V CA 2.124 64.355 62.300 -0.115 0.000 1.024 313 V CB -0.539 31.224 31.823 -0.101 0.000 0.648 313 V HN 0.421 nan 8.190 nan 0.000 0.447 314 E N -0.206 119.896 120.200 -0.162 0.000 2.049 314 E HA -0.331 4.019 4.350 0.000 0.000 0.198 314 E C 2.266 178.802 176.600 -0.106 0.000 1.007 314 E CA 2.064 58.361 56.400 -0.172 0.000 0.809 314 E CB -0.132 29.486 29.700 -0.137 0.000 0.749 314 E HN 0.670 nan 8.360 nan 0.000 0.450 315 Q N 0.297 120.052 119.800 -0.076 0.000 2.030 315 Q HA -0.242 4.098 4.340 0.000 0.000 0.204 315 Q C 2.200 178.177 176.000 -0.039 0.000 0.986 315 Q CA 2.157 57.931 55.803 -0.050 0.000 0.843 315 Q CB -0.152 28.560 28.738 -0.042 0.000 0.904 315 Q HN 0.077 nan 8.270 nan 0.000 0.420 316 K N 0.679 121.054 120.400 -0.041 0.000 2.020 316 K HA -0.167 4.154 4.320 0.000 0.000 0.212 316 K C 1.555 178.156 176.600 0.001 0.000 1.050 316 K CA 1.482 57.756 56.287 -0.022 0.000 0.929 316 K CB -0.134 32.348 32.500 -0.030 0.000 0.714 316 K HN 0.157 nan 8.250 nan 0.000 0.443 317 L N -0.219 121.003 121.223 -0.002 0.000 2.567 317 L HA 0.291 4.631 4.340 0.000 0.000 0.225 317 L C 0.552 177.444 176.870 0.036 0.000 1.119 317 L CA 0.207 55.081 54.840 0.058 0.000 0.871 317 L CB -0.064 42.062 42.059 0.111 0.000 1.036 317 L HN 0.377 nan 8.230 nan 0.000 0.459 318 A N 0.644 123.457 122.820 -0.012 0.000 2.914 318 A HA -0.186 4.134 4.320 0.000 0.000 0.280 318 A C 0.205 177.773 177.584 -0.028 0.000 1.447 318 A CA 0.244 52.271 52.037 -0.017 0.000 0.759 318 A CB -2.386 16.612 19.000 -0.003 0.000 1.034 318 A HN 0.293 nan 8.150 nan 0.000 0.529 319 L N 0.738 121.913 121.223 -0.080 0.000 2.416 319 L HA 0.195 4.535 4.340 0.000 0.000 0.272 319 L C 1.235 178.052 176.870 -0.089 0.000 1.161 319 L CA -0.292 54.472 54.840 -0.126 0.000 0.845 319 L CB 0.608 42.477 42.059 -0.316 0.000 1.119 319 L HN 0.436 nan 8.230 nan 0.000 0.464 320 K N 4.219 124.588 120.400 -0.052 0.000 2.440 320 K HA 0.049 4.369 4.320 0.000 0.000 0.270 320 K C -1.590 174.980 176.600 -0.050 0.000 0.980 320 K CA -1.276 54.992 56.287 -0.032 0.000 0.953 320 K CB 0.184 32.682 32.500 -0.003 0.000 0.925 320 K HN 0.373 nan 8.250 nan 0.000 0.497 321 P HA -0.159 nan 4.420 nan 0.000 0.218 321 P C 0.474 177.763 177.300 -0.018 0.000 1.149 321 P CA 1.435 64.515 63.100 -0.033 0.000 0.817 321 P CB 0.235 31.924 31.700 -0.018 0.000 0.785 322 E N 0.097 120.298 120.200 0.001 0.000 2.204 322 E HA -0.145 4.205 4.350 0.000 0.000 0.195 322 E C 1.974 178.598 176.600 0.040 0.000 0.990 322 E CA 0.894 57.310 56.400 0.026 0.000 0.821 322 E CB -0.529 29.195 29.700 0.040 0.000 0.750 322 E HN 0.159 nan 8.360 nan 0.000 0.477 323 K N 0.027 120.435 120.400 0.013 0.000 2.074 323 K HA -0.095 4.225 4.320 0.000 0.000 0.209 323 K C 1.503 178.143 176.600 0.066 0.000 1.048 323 K CA 1.105 57.412 56.287 0.033 0.000 0.926 323 K CB -0.207 32.202 32.500 -0.152 0.000 0.713 323 K HN 0.253 nan 8.250 nan 0.000 0.444 324 M N 1.237 120.837 119.600 -0.000 0.000 2.563 324 M HA 0.022 4.502 4.480 0.000 0.000 0.231 324 M C 0.886 177.228 176.300 0.071 0.000 1.136 324 M CA 0.216 55.543 55.300 0.044 0.000 1.026 324 M CB -0.759 31.834 32.600 -0.011 0.000 1.597 324 M HN 0.036 nan 8.290 nan 0.000 0.495 325 N N 1.983 120.725 118.700 0.071 0.000 2.011 325 N HA -0.152 4.588 4.740 0.000 0.000 0.199 325 N C 1.756 177.320 175.510 0.089 0.000 1.047 325 N CA 2.136 55.228 53.050 0.071 0.000 0.863 325 N CB -0.270 38.259 38.487 0.069 0.000 1.056 325 N HN 0.396 nan 8.380 nan 0.000 0.427 326 A N 0.079 122.967 122.820 0.113 0.000 1.940 326 A HA -0.143 4.177 4.320 0.000 0.000 0.219 326 A C 2.413 180.072 177.584 0.126 0.000 1.176 326 A CA 2.187 54.297 52.037 0.122 0.000 0.631 326 A CB -1.112 17.968 19.000 0.133 0.000 0.814 326 A HN 0.383 nan 8.150 nan 0.000 0.446 327 T N -0.215 114.418 114.554 0.131 0.000 2.674 327 T HA -0.148 4.202 4.350 0.000 0.000 0.265 327 T C 2.042 176.800 174.700 0.097 0.000 1.039 327 T CA 1.669 63.842 62.100 0.122 0.000 1.150 327 T CB -0.253 68.701 68.868 0.144 0.000 0.864 327 T HN 0.556 nan 8.240 nan 0.000 0.427 328 R N 0.715 121.264 120.500 0.081 0.000 2.152 328 R HA -0.059 4.281 4.340 0.000 0.000 0.232 328 R C 2.502 178.840 176.300 0.063 0.000 1.117 328 R CA 1.211 57.347 56.100 0.059 0.000 0.981 328 R CB -0.168 30.156 30.300 0.039 0.000 0.870 328 R HN 0.371 nan 8.270 nan 0.000 0.451 329 E N 0.841 121.090 120.200 0.081 0.000 2.072 329 E HA -0.114 4.236 4.350 0.000 0.000 0.191 329 E C 1.772 178.454 176.600 0.138 0.000 0.985 329 E CA 1.127 57.582 56.400 0.092 0.000 0.801 329 E CB -0.013 29.750 29.700 0.105 0.000 0.750 329 E HN 0.038 nan 8.360 nan 0.000 0.452 330 V N 0.754 120.772 119.914 0.174 0.000 2.358 330 V HA -0.191 3.929 4.120 0.000 0.000 0.246 330 V C 2.406 178.619 176.094 0.199 0.000 1.047 330 V CA 1.540 64.002 62.300 0.271 0.000 1.035 330 V CB -0.609 31.329 31.823 0.191 0.000 0.658 330 V HN 0.328 nan 8.190 nan 0.000 0.452 331 L N 0.439 121.717 121.223 0.092 0.000 2.042 331 L HA -0.170 4.170 4.340 0.000 0.000 0.210 331 L C 2.665 179.544 176.870 0.016 0.000 1.076 331 L CA 2.490 57.349 54.840 0.032 0.000 0.749 331 L CB -0.859 41.206 42.059 0.010 0.000 0.893 331 L HN 0.372 nan 8.230 nan 0.000 0.432 332 S N -1.105 114.607 115.700 0.020 0.000 2.368 332 S HA -0.163 4.308 4.470 0.000 0.000 0.225 332 S C 1.806 176.369 174.600 -0.061 0.000 1.030 332 S CA 1.477 59.666 58.200 -0.018 0.000 0.999 332 S CB -0.302 62.893 63.200 -0.009 0.000 0.844 332 S HN 0.601 nan 8.310 nan 0.000 0.459 333 E N -0.964 119.193 120.200 -0.071 0.000 2.447 333 E HA 0.128 4.478 4.350 0.000 0.000 0.195 333 E C 0.355 176.702 176.600 -0.423 0.000 1.028 333 E CA 0.460 56.700 56.400 -0.267 0.000 0.876 333 E CB 0.180 29.640 29.700 -0.400 0.000 0.885 333 E HN 0.770 nan 8.360 nan 0.000 0.500 334 Y N -0.942 119.363 120.300 0.008 0.000 2.515 334 Y HA 0.312 4.863 4.550 0.000 0.000 0.267 334 Y C 1.173 177.012 175.900 -0.102 0.000 1.058 334 Y CA 0.161 58.253 58.100 -0.013 0.000 1.231 334 Y CB 0.912 39.264 38.460 -0.179 0.000 1.350 334 Y HN 0.033 nan 8.280 nan 0.000 0.554 335 G N 1.779 110.591 108.800 0.021 0.000 2.750 335 G HA2 -0.336 3.624 3.960 0.000 0.000 0.228 335 G HA3 -0.336 3.624 3.960 0.000 0.000 0.228 335 G C -0.496 174.331 174.900 -0.122 0.000 1.367 335 G CA -0.288 44.768 45.100 -0.073 0.000 0.871 335 G HN 0.311 nan 8.290 nan 0.000 0.560 336 N N 0.363 118.922 118.700 -0.235 0.000 2.402 336 N HA 0.322 5.062 4.740 0.000 0.000 0.259 336 N C 1.181 176.513 175.510 -0.297 0.000 1.167 336 N CA 0.050 52.891 53.050 -0.350 0.000 0.949 336 N CB 0.027 38.098 38.487 -0.693 0.000 1.212 336 N HN 0.479 nan 8.380 nan 0.000 0.493 337 M N 2.255 121.732 119.600 -0.206 0.000 2.571 337 M HA 0.020 4.500 4.480 0.000 0.000 0.235 337 M C 0.959 177.218 176.300 -0.070 0.000 1.216 337 M CA -0.130 55.081 55.300 -0.149 0.000 0.979 337 M CB -0.432 31.986 32.600 -0.303 0.000 1.616 337 M HN 0.733 nan 8.290 nan 0.000 0.469 338 S N 0.325 115.989 115.700 -0.059 0.000 3.949 338 S HA -0.313 4.158 4.470 0.000 0.000 0.626 338 S C 1.397 175.988 174.600 -0.016 0.000 2.168 338 S CA 1.950 60.163 58.200 0.022 0.000 4.124 338 S CB -1.394 61.869 63.200 0.106 0.000 0.220 338 S HN 0.707 nan 8.310 nan 0.000 0.750 339 S N 1.574 117.263 115.700 -0.018 0.000 2.419 339 S HA 0.093 4.564 4.470 0.000 0.000 0.235 339 S C 1.915 176.507 174.600 -0.013 0.000 1.019 339 S CA 1.878 60.054 58.200 -0.040 0.000 0.982 339 S CB -0.885 62.276 63.200 -0.064 0.000 0.789 339 S HN 1.625 nan 8.310 nan 0.000 0.490 340 A N 0.202 123.027 122.820 0.009 0.000 2.072 340 A HA 0.124 4.444 4.320 0.000 0.000 0.216 340 A C 2.395 180.046 177.584 0.112 0.000 1.156 340 A CA 0.701 52.784 52.037 0.077 0.000 0.701 340 A CB -1.447 17.634 19.000 0.136 0.000 0.816 340 A HN 0.653 nan 8.150 nan 0.000 0.458 341 C N -1.205 118.085 119.300 -0.015 0.000 2.363 341 C HA -0.174 4.286 4.460 0.000 0.000 0.274 341 C C 2.638 177.653 174.990 0.042 0.000 1.183 341 C CA 1.722 60.705 59.018 -0.059 0.000 1.771 341 C CB -1.191 26.497 27.740 -0.086 0.000 2.059 341 C HN 0.448 nan 8.230 nan 0.000 0.455 342 V N 0.594 120.520 119.914 0.020 0.000 2.594 342 V HA -0.175 3.945 4.120 0.000 0.000 0.253 342 V C 2.145 178.249 176.094 0.017 0.000 1.069 342 V CA 2.005 64.309 62.300 0.006 0.000 1.082 342 V CB -0.362 31.440 31.823 -0.034 0.000 0.680 342 V HN 0.585 nan 8.190 nan 0.000 0.469 343 L N -2.248 119.002 121.223 0.044 0.000 2.131 343 L HA -0.060 4.280 4.340 0.000 0.000 0.206 343 L C 2.338 179.213 176.870 0.008 0.000 1.087 343 L CA 1.204 56.046 54.840 0.004 0.000 0.767 343 L CB -0.617 41.430 42.059 -0.020 0.000 0.917 343 L HN 0.261 nan 8.230 nan 0.000 0.441 344 F N 0.665 120.543 119.950 -0.119 0.000 2.134 344 F HA -0.193 4.335 4.527 0.000 0.000 0.299 344 F C 2.372 178.128 175.800 -0.074 0.000 1.097 344 F CA 1.444 59.352 58.000 -0.154 0.000 1.264 344 F CB -0.419 38.405 39.000 -0.293 0.000 1.001 344 F HN -0.077 nan 8.300 nan 0.000 0.479 345 I N -0.646 120.011 120.570 0.145 0.000 2.286 345 I HA -0.305 3.865 4.170 0.000 0.000 0.248 345 I C 2.318 178.479 176.117 0.073 0.000 1.115 345 I CA 1.028 62.393 61.300 0.107 0.000 1.392 345 I CB -0.473 37.582 38.000 0.092 0.000 1.065 345 I HN 0.114 nan 8.210 nan 0.000 0.418 346 L N 0.212 121.448 121.223 0.022 0.000 2.046 346 L HA -0.258 4.082 4.340 0.000 0.000 0.208 346 L C 2.241 179.183 176.870 0.119 0.000 1.077 346 L CA 1.530 56.363 54.840 -0.011 0.000 0.747 346 L CB -0.551 41.455 42.059 -0.089 0.000 0.896 346 L HN 0.280 nan 8.230 nan 0.000 0.432 347 D N -0.156 120.275 120.400 0.051 0.000 2.097 347 D HA -0.242 4.399 4.640 0.000 0.000 0.197 347 D C 2.025 178.357 176.300 0.053 0.000 0.984 347 D CA 1.188 55.203 54.000 0.025 0.000 0.826 347 D CB 0.187 40.928 40.800 -0.098 0.000 0.973 347 D HN 0.195 nan 8.370 nan 0.000 0.460 348 E N -0.078 120.166 120.200 0.074 0.000 2.077 348 E HA -0.188 4.162 4.350 0.000 0.000 0.193 348 E C 2.175 178.830 176.600 0.092 0.000 0.989 348 E CA 1.141 57.599 56.400 0.096 0.000 0.800 348 E CB -0.459 29.321 29.700 0.134 0.000 0.746 348 E HN 0.419 nan 8.360 nan 0.000 0.452 349 M N 0.350 120.017 119.600 0.112 0.000 2.067 349 M HA -0.211 4.269 4.480 0.000 0.000 0.260 349 M C 2.179 178.533 176.300 0.091 0.000 1.069 349 M CA 2.428 57.799 55.300 0.118 0.000 1.117 349 M CB -0.160 32.534 32.600 0.156 0.000 1.334 349 M HN 0.133 nan 8.290 nan 0.000 0.407 350 R N 0.008 120.580 120.500 0.120 0.000 2.148 350 R HA -0.023 4.317 4.340 0.000 0.000 0.223 350 R C 1.726 178.006 176.300 -0.034 0.000 1.088 350 R CA 1.566 57.659 56.100 -0.011 0.000 0.985 350 R CB -0.691 29.556 30.300 -0.088 0.000 0.880 350 R HN 0.362 nan 8.270 nan 0.000 0.451 351 K N 0.353 120.756 120.400 0.004 0.000 2.062 351 K HA 0.049 4.369 4.320 0.000 0.000 0.205 351 K C 1.855 178.457 176.600 0.003 0.000 1.051 351 K CA 0.930 57.215 56.287 -0.002 0.000 0.941 351 K CB 0.058 32.565 32.500 0.012 0.000 0.719 351 K HN -0.031 nan 8.250 nan 0.000 0.440 352 K N 0.759 121.171 120.400 0.020 0.000 2.097 352 K HA -0.006 4.314 4.320 0.000 0.000 0.205 352 K C 2.211 178.814 176.600 0.005 0.000 1.050 352 K CA 1.030 57.330 56.287 0.021 0.000 0.938 352 K CB -0.296 32.227 32.500 0.039 0.000 0.718 352 K HN -0.023 nan 8.250 nan 0.000 0.442 353 S N 0.252 115.947 115.700 -0.008 0.000 2.353 353 S HA -0.158 4.312 4.470 0.000 0.000 0.222 353 S C 2.088 176.663 174.600 -0.042 0.000 1.035 353 S CA 2.189 60.370 58.200 -0.032 0.000 1.025 353 S CB -0.353 62.804 63.200 -0.070 0.000 0.902 353 S HN 0.638 nan 8.310 nan 0.000 0.440 354 T N 0.826 115.350 114.554 -0.050 0.000 2.896 354 T HA -0.090 4.260 4.350 0.000 0.000 0.263 354 T C 1.900 176.582 174.700 -0.029 0.000 1.050 354 T CA 1.506 63.577 62.100 -0.048 0.000 1.140 354 T CB -0.421 68.411 68.868 -0.060 0.000 0.877 354 T HN 0.533 nan 8.240 nan 0.000 0.457 355 Q N 0.695 120.484 119.800 -0.019 0.000 2.170 355 Q HA -0.111 4.229 4.340 0.000 0.000 0.203 355 Q C 1.691 177.687 176.000 -0.006 0.000 0.976 355 Q CA 1.864 57.662 55.803 -0.009 0.000 0.858 355 Q CB -0.483 28.255 28.738 -0.000 0.000 0.907 355 Q HN 0.719 nan 8.270 nan 0.000 0.433 356 N N -0.452 118.245 118.700 -0.005 0.000 2.398 356 N HA 0.103 4.843 4.740 0.000 0.000 0.188 356 N C 0.121 175.628 175.510 -0.006 0.000 1.122 356 N CA 0.188 53.237 53.050 -0.001 0.000 0.866 356 N CB 0.386 38.876 38.487 0.005 0.000 0.970 356 N HN 0.460 nan 8.380 nan 0.000 0.462 357 G N 1.589 110.380 108.800 -0.014 0.000 2.295 357 G HA2 -0.269 3.691 3.960 0.000 0.000 0.287 357 G HA3 -0.269 3.691 3.960 0.000 0.000 0.287 357 G C 0.029 174.919 174.900 -0.018 0.000 1.055 357 G CA 0.059 45.148 45.100 -0.018 0.000 0.922 357 G HN 0.181 nan 8.290 nan 0.000 0.503 358 L N -1.125 120.085 121.223 -0.023 0.000 2.468 358 L HA 0.343 4.684 4.340 0.000 0.000 0.254 358 L C 1.914 178.764 176.870 -0.034 0.000 1.171 358 L CA -0.657 54.170 54.840 -0.021 0.000 0.809 358 L CB 0.332 42.378 42.059 -0.021 0.000 1.155 358 L HN 0.002 nan 8.230 nan 0.000 0.473 359 K N -0.166 120.217 120.400 -0.029 0.000 2.296 359 K HA 0.014 4.335 4.320 0.000 0.000 0.200 359 K C 0.560 177.122 176.600 -0.063 0.000 1.048 359 K CA 0.735 57.000 56.287 -0.037 0.000 0.966 359 K CB 0.144 32.632 32.500 -0.021 0.000 0.754 359 K HN 0.830 nan 8.250 nan 0.000 0.466 360 T N -3.029 111.477 114.554 -0.079 0.000 2.901 360 T HA 0.138 4.488 4.350 0.000 0.000 0.293 360 T C 1.168 175.750 174.700 -0.197 0.000 1.084 360 T CA -0.545 61.475 62.100 -0.133 0.000 1.008 360 T CB 1.715 70.507 68.868 -0.125 0.000 1.170 360 T HN 0.054 nan 8.240 nan 0.000 0.509 361 T N -1.813 112.556 114.554 -0.309 0.000 2.929 361 T HA 0.103 4.453 4.350 0.000 0.000 0.271 361 T C 1.621 176.064 174.700 -0.428 0.000 1.085 361 T CA 0.945 62.782 62.100 -0.440 0.000 1.125 361 T CB -0.800 67.576 68.868 -0.820 0.000 0.874 361 T HN 1.010 nan 8.240 nan 0.000 0.494 362 G N 0.948 109.435 108.800 -0.522 0.000 3.709 362 G HA2 0.412 4.373 3.960 0.000 0.000 0.272 362 G HA3 0.412 4.373 3.960 0.000 0.000 0.272 362 G C -0.094 174.605 174.900 -0.335 0.000 1.259 362 G CA -0.539 43.974 45.100 -0.979 0.000 1.512 362 G HN 0.582 nan 8.290 nan 0.000 0.625 363 E N -1.485 118.626 120.200 -0.148 0.000 2.868 363 E HA -0.259 4.091 4.350 0.000 0.000 0.278 363 E C 1.469 178.078 176.600 0.015 0.000 1.009 363 E CA 0.488 56.880 56.400 -0.012 0.000 0.856 363 E CB -1.523 28.222 29.700 0.075 0.000 1.428 363 E HN 1.264 nan 8.360 nan 0.000 0.423 364 G N -0.577 108.210 108.800 -0.021 0.000 2.176 364 G HA2 -0.321 3.639 3.960 0.000 0.000 0.253 364 G HA3 -0.321 3.639 3.960 0.000 0.000 0.253 364 G C 0.258 175.191 174.900 0.056 0.000 0.979 364 G CA 0.540 45.646 45.100 0.009 0.000 0.641 364 G HN 0.252 nan 8.290 nan 0.000 0.530 365 L N -0.267 121.023 121.223 0.111 0.000 2.358 365 L HA 0.569 4.909 4.340 0.000 0.000 0.268 365 L C 1.525 178.534 176.870 0.233 0.000 1.032 365 L CA -0.319 54.648 54.840 0.212 0.000 0.805 365 L CB 1.443 43.701 42.059 0.333 0.000 1.253 365 L HN 0.274 nan 8.230 nan 0.000 0.452 366 E N 0.944 121.269 120.200 0.210 0.000 2.045 366 E HA -0.034 4.317 4.350 0.000 0.000 0.190 366 E C -0.395 176.245 176.600 0.066 0.000 0.968 366 E CA 0.413 56.845 56.400 0.052 0.000 0.813 366 E CB 0.166 29.839 29.700 -0.044 0.000 0.780 366 E HN 0.484 nan 8.360 nan 0.000 0.455 367 W N -0.053 121.384 121.300 0.230 0.000 2.438 367 W HA 0.584 5.244 4.660 0.000 0.000 0.324 367 W C 0.266 176.589 176.519 -0.327 0.000 1.119 367 W CA -0.298 57.099 57.345 0.087 0.000 1.221 367 W CB 1.827 31.358 29.460 0.118 0.000 1.253 367 W HN 0.146 nan 8.180 nan 0.000 0.555 368 G N 0.374 108.839 108.800 -0.558 0.000 2.708 368 G HA2 0.616 4.576 3.960 0.000 0.000 0.289 368 G HA3 0.616 4.576 3.960 0.000 0.000 0.289 368 G C -2.206 172.289 174.900 -0.675 0.000 1.416 368 G CA -0.794 43.358 45.100 -1.579 0.000 0.829 368 G HN 0.476 nan 8.290 nan 0.000 0.480 369 V N 0.036 119.524 119.914 -0.709 0.000 2.841 369 V HA 0.823 4.944 4.120 0.000 0.000 0.310 369 V C -1.338 174.389 176.094 -0.612 0.000 1.090 369 V CA -0.896 61.051 62.300 -0.589 0.000 0.930 369 V CB 1.760 33.156 31.823 -0.712 0.000 1.014 369 V HN 0.867 nan 8.190 nan 0.000 0.425 370 L N 5.984 126.866 121.223 -0.568 0.000 2.362 370 L HA 0.739 5.079 4.340 0.000 0.000 0.275 370 L C -1.846 174.725 176.870 -0.498 0.000 0.998 370 L CA -0.290 54.319 54.840 -0.386 0.000 0.820 370 L CB 1.664 43.574 42.059 -0.249 0.000 1.270 370 L HN 0.643 nan 8.230 nan 0.000 0.415 371 F N 2.624 122.464 119.950 -0.184 0.000 2.520 371 F HA 0.718 5.245 4.527 0.000 0.000 0.322 371 F C 0.653 176.137 175.800 -0.526 0.000 1.103 371 F CA -0.707 57.126 58.000 -0.278 0.000 0.926 371 F CB 2.265 41.123 39.000 -0.236 0.000 1.154 371 F HN 0.444 nan 8.300 nan 0.000 0.453 372 G N 2.619 111.311 108.800 -0.179 0.000 2.415 372 G HA2 0.654 4.614 3.960 0.000 0.000 0.327 372 G HA3 0.654 4.614 3.960 0.000 0.000 0.327 372 G C -1.840 172.999 174.900 -0.101 0.000 1.182 372 G CA -0.372 44.618 45.100 -0.185 0.000 0.924 372 G HN 0.278 nan 8.290 nan 0.000 0.470 373 F N 0.711 120.812 119.950 0.252 0.000 2.540 373 F HA 0.867 5.394 4.527 0.000 0.000 0.317 373 F C 0.638 176.620 175.800 0.303 0.000 1.104 373 F CA -0.955 57.182 58.000 0.228 0.000 0.913 373 F CB 2.386 41.472 39.000 0.143 0.000 1.170 373 F HN 0.852 nan 8.300 nan 0.000 0.450 374 G N 1.010 110.146 108.800 0.560 0.000 2.494 374 G HA2 0.533 4.493 3.960 0.000 0.000 0.308 374 G HA3 0.533 4.493 3.960 0.000 0.000 0.308 374 G C -3.372 171.815 174.900 0.478 0.000 1.263 374 G CA -1.126 44.302 45.100 0.547 0.000 0.840 374 G HN 0.247 nan 8.290 nan 0.000 0.479 375 P HA 0.299 nan 4.420 nan 0.000 0.263 375 P C 0.826 178.272 177.300 0.245 0.000 1.175 375 P CA 1.755 65.042 63.100 0.311 0.000 0.761 375 P CB 1.003 32.869 31.700 0.277 0.000 0.794 376 G N 2.242 111.113 108.800 0.118 0.000 3.345 376 G HA2 -0.152 3.808 3.960 0.000 0.000 0.199 376 G HA3 -0.152 3.808 3.960 0.000 0.000 0.199 376 G C -0.242 174.672 174.900 0.025 0.000 1.057 376 G CA -0.347 44.778 45.100 0.042 0.000 0.865 376 G HN 0.598 nan 8.290 nan 0.000 0.449 377 L N 3.273 124.511 121.223 0.026 0.000 2.462 377 L HA 0.589 4.930 4.340 0.000 0.000 0.272 377 L C -0.103 176.774 176.870 0.010 0.000 1.166 377 L CA 0.327 55.194 54.840 0.046 0.000 0.880 377 L CB 0.908 42.989 42.059 0.037 0.000 1.142 377 L HN 0.156 nan 8.230 nan 0.000 0.473 378 T N 6.626 121.181 114.554 0.001 0.000 2.829 378 T HA 0.507 4.857 4.350 0.000 0.000 0.282 378 T C -0.083 174.635 174.700 0.029 0.000 0.990 378 T CA -0.205 61.808 62.100 -0.146 0.000 1.028 378 T CB 0.909 69.369 68.868 -0.680 0.000 0.951 378 T HN 0.404 nan 8.240 nan 0.000 0.460 379 I N 3.236 123.832 120.570 0.043 0.000 2.355 379 I HA 0.302 4.472 4.170 0.000 0.000 0.288 379 I C 0.225 176.430 176.117 0.147 0.000 0.999 379 I CA -0.712 60.719 61.300 0.217 0.000 1.163 379 I CB 1.266 39.399 38.000 0.221 0.000 1.316 379 I HN 0.400 nan 8.210 nan 0.000 0.454 380 E N 4.986 125.295 120.200 0.183 0.000 2.175 380 E HA 0.413 4.763 4.350 0.000 0.000 0.278 380 E C -0.777 175.914 176.600 0.152 0.000 0.969 380 E CA -0.373 56.088 56.400 0.102 0.000 0.796 380 E CB 2.306 32.061 29.700 0.093 0.000 1.104 380 E HN 0.429 nan 8.360 nan 0.000 0.395 381 T N 1.603 116.195 114.554 0.063 0.000 2.807 381 T HA 0.442 4.793 4.350 0.000 0.000 0.279 381 T C -0.281 174.329 174.700 -0.150 0.000 0.993 381 T CA -0.594 61.468 62.100 -0.064 0.000 0.970 381 T CB 1.373 70.303 68.868 0.103 0.000 0.950 381 T HN 0.092 nan 8.240 nan 0.000 0.441 382 V N 3.411 123.177 119.914 -0.247 0.000 2.483 382 V HA 0.401 4.521 4.120 0.000 0.000 0.297 382 V C -0.099 175.887 176.094 -0.179 0.000 1.027 382 V CA -0.893 61.305 62.300 -0.169 0.000 0.855 382 V CB 1.898 33.627 31.823 -0.157 0.000 0.995 382 V HN 0.715 nan 8.190 nan 0.000 0.424 383 V N 6.743 126.615 119.914 -0.069 0.000 2.498 383 V HA 0.477 4.597 4.120 0.000 0.000 0.279 383 V C -0.053 176.055 176.094 0.023 0.000 1.048 383 V CA -0.089 62.155 62.300 -0.093 0.000 0.967 383 V CB 1.323 33.044 31.823 -0.170 0.000 0.988 383 V HN 0.643 nan 8.190 nan 0.000 0.473 384 L N 5.153 126.395 121.223 0.031 0.000 2.323 384 L HA 0.722 5.062 4.340 0.000 0.000 0.265 384 L C -0.197 176.781 176.870 0.180 0.000 1.012 384 L CA -0.790 54.116 54.840 0.110 0.000 0.820 384 L CB 2.098 44.232 42.059 0.125 0.000 1.334 384 L HN 0.516 nan 8.230 nan 0.000 0.427 385 R N 0.695 121.275 120.500 0.132 0.000 2.534 385 R HA 0.515 4.856 4.340 0.000 0.000 0.301 385 R C -0.370 176.037 176.300 0.179 0.000 0.961 385 R CA -0.383 55.664 56.100 -0.089 0.000 0.871 385 R CB 1.861 31.794 30.300 -0.610 0.000 1.170 385 R HN 0.860 nan 8.270 nan 0.000 0.446 386 S N 1.806 117.653 115.700 0.246 0.000 2.617 386 S HA 0.346 4.816 4.470 0.000 0.000 0.259 386 S C 0.005 174.526 174.600 -0.133 0.000 1.301 386 S CA -0.676 57.545 58.200 0.035 0.000 0.984 386 S CB 1.347 64.489 63.200 -0.097 0.000 0.954 386 S HN 0.294 nan 8.310 nan 0.000 0.572 387 V N 0.787 120.551 119.914 -0.250 0.000 2.680 387 V HA 0.696 4.816 4.120 0.000 0.000 0.309 387 V C 0.513 176.502 176.094 -0.176 0.000 1.052 387 V CA -0.777 61.405 62.300 -0.198 0.000 0.908 387 V CB 1.465 33.158 31.823 -0.217 0.000 1.001 387 V HN 1.230 nan 8.190 nan 0.000 0.431 388 A N 4.422 127.168 122.820 -0.123 0.000 2.511 388 A HA 0.566 4.886 4.320 0.000 0.000 0.242 388 A C 0.011 177.533 177.584 -0.104 0.000 1.069 388 A CA 0.270 52.248 52.037 -0.099 0.000 0.763 388 A CB -0.499 18.459 19.000 -0.070 0.000 1.001 388 A HN 0.978 nan 8.150 nan 0.000 0.498 389 I N 0.000 120.511 120.570 -0.098 0.000 2.984 389 I HA 0.000 4.170 4.170 0.000 0.000 0.288 389 I CA 0.000 61.245 61.300 -0.091 0.000 1.566 389 I CB 0.000 37.959 38.000 -0.069 0.000 1.214 389 I HN 0.000 nan 8.210 nan 0.000 0.494