REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1u0w_1_A DATA FIRST_RESID 2 DATA SEQUENCE VSVSEIRKAQ RAEGPATILA IGTANPANCV EQSTYPDFYF KITNSEHKTE DATA SEQUENCE LKEKFQRMCD KSMIKRRYMY LTEEILKENP NVCEYMAPSL DARQAMLAME DATA SEQUENCE VPRLGKEAAV KAIKEWGQPK SKITHLIVCS TTTPDLPGAD YQLTKLLGLR DATA SEQUENCE PYVKRVGVFQ HGCFAGGTVL RLAKDLAENN KGARVLVVCS EVTAVTFRGP DATA SEQUENCE SDTHLDSLVG QALFGDGAAA LIVGSDPVPE IEKPIFEMVW TAQTIAPDSE DATA SEQUENCE GAIDGHLREA GLTFHLKGAV PDIVSKNITK ALVEAFEPLG ISDYNSIFWI DATA SEQUENCE AHPGGPAILD QVEQKLALKP EKMNATREVL SEYGNMSSAC VLFILDEMRK DATA SEQUENCE KSTQNGLKTT GEGLEWGVLF GFGPGLTIET VVLRSVAI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.094 176.094 0.000 0.000 1.182 2 V CA 0.000 62.300 62.300 -0.001 0.000 1.235 2 V CB 0.000 31.822 31.823 -0.001 0.000 1.184 3 S N 2.598 118.298 115.700 0.001 0.000 2.578 3 S HA 0.747 5.217 4.470 0.000 0.000 0.301 3 S C 0.826 175.427 174.600 0.002 0.000 1.091 3 S CA -0.173 58.028 58.200 0.001 0.000 1.032 3 S CB 1.908 65.109 63.200 0.001 0.000 1.064 3 S HN 1.163 nan 8.310 nan 0.000 0.508 4 V N 2.105 122.020 119.914 0.002 0.000 2.392 4 V HA -0.152 3.968 4.120 0.000 0.000 0.249 4 V C 2.774 178.869 176.094 0.003 0.000 1.059 4 V CA 2.380 64.682 62.300 0.002 0.000 1.051 4 V CB -1.055 30.770 31.823 0.002 0.000 0.658 4 V HN 1.003 nan 8.190 nan 0.000 0.455 5 S N -1.026 114.676 115.700 0.003 0.000 2.382 5 S HA -0.207 4.264 4.470 0.000 0.000 0.228 5 S C 1.972 176.574 174.600 0.004 0.000 1.027 5 S CA 1.675 59.877 58.200 0.003 0.000 0.991 5 S CB -0.140 63.061 63.200 0.003 0.000 0.823 5 S HN 0.717 nan 8.310 nan 0.000 0.469 6 E N 0.307 120.509 120.200 0.003 0.000 2.046 6 E HA -0.037 4.313 4.350 0.000 0.000 0.190 6 E C 2.012 178.615 176.600 0.004 0.000 0.982 6 E CA 1.114 57.516 56.400 0.003 0.000 0.800 6 E CB -0.166 29.535 29.700 0.003 0.000 0.756 6 E HN 0.502 nan 8.360 nan 0.000 0.449 7 I N 0.832 121.404 120.570 0.004 0.000 2.163 7 I HA -0.307 3.863 4.170 0.000 0.000 0.243 7 I C 2.606 178.727 176.117 0.007 0.000 1.085 7 I CA 0.984 62.287 61.300 0.005 0.000 1.347 7 I CB -0.201 37.801 38.000 0.004 0.000 1.044 7 I HN 0.005 nan 8.210 nan 0.000 0.408 8 R N 1.654 122.158 120.500 0.006 0.000 2.094 8 R HA -0.241 4.099 4.340 0.000 0.000 0.239 8 R C 2.254 178.559 176.300 0.008 0.000 1.137 8 R CA 1.992 58.096 56.100 0.007 0.000 0.943 8 R CB -0.509 29.795 30.300 0.006 0.000 0.850 8 R HN 0.248 nan 8.270 nan 0.000 0.433 9 K N -0.797 119.608 120.400 0.007 0.000 2.074 9 K HA -0.153 4.167 4.320 0.000 0.000 0.209 9 K C 1.660 178.265 176.600 0.009 0.000 1.048 9 K CA 1.809 58.101 56.287 0.008 0.000 0.926 9 K CB -0.256 32.248 32.500 0.007 0.000 0.713 9 K HN 0.291 nan 8.250 nan 0.000 0.444 10 A N 0.380 123.205 122.820 0.009 0.000 2.123 10 A HA -0.061 4.259 4.320 0.000 0.000 0.214 10 A C 1.887 179.479 177.584 0.013 0.000 1.152 10 A CA 0.694 52.737 52.037 0.010 0.000 0.728 10 A CB -0.173 18.832 19.000 0.008 0.000 0.814 10 A HN 0.508 nan 8.150 nan 0.000 0.464 11 Q N 0.130 119.939 119.800 0.014 0.000 2.269 11 Q HA -0.043 4.298 4.340 0.000 0.000 0.201 11 Q C 0.999 177.012 176.000 0.021 0.000 0.946 11 Q CA 0.195 56.008 55.803 0.018 0.000 0.877 11 Q CB 0.070 28.819 28.738 0.017 0.000 0.963 11 Q HN 0.803 nan 8.270 nan 0.000 0.472 12 R N -0.525 119.984 120.500 0.016 0.000 2.528 12 R HA 0.599 4.939 4.340 0.000 0.000 0.271 12 R C -0.423 175.885 176.300 0.014 0.000 1.056 12 R CA -0.057 56.051 56.100 0.013 0.000 1.117 12 R CB 0.766 31.071 30.300 0.008 0.000 1.085 12 R HN -0.045 nan 8.270 nan 0.000 0.530 13 A N 0.808 123.634 122.820 0.011 0.000 2.249 13 A HA 0.144 4.464 4.320 0.000 0.000 0.281 13 A C 0.555 178.146 177.584 0.012 0.000 1.127 13 A CA -0.156 51.889 52.037 0.012 0.000 0.833 13 A CB 0.685 19.689 19.000 0.006 0.000 1.140 13 A HN 0.972 nan 8.150 nan 0.000 0.502 14 E N -0.988 119.221 120.200 0.014 0.000 2.207 14 E HA 0.268 4.618 4.350 0.000 0.000 0.197 14 E C 1.013 177.623 176.600 0.017 0.000 0.914 14 E CA 0.979 57.388 56.400 0.016 0.000 0.914 14 E CB -0.174 29.537 29.700 0.017 0.000 0.893 14 E HN 0.810 nan 8.360 nan 0.000 0.479 15 G N 0.763 109.574 108.800 0.019 0.000 2.557 15 G HA2 0.455 4.415 3.960 0.000 0.000 0.302 15 G HA3 0.455 4.415 3.960 0.000 0.000 0.302 15 G C -2.396 172.517 174.900 0.022 0.000 1.311 15 G CA -1.268 43.845 45.100 0.023 0.000 1.030 15 G HN 0.126 nan 8.290 nan 0.000 0.509 16 P HA 0.270 nan 4.420 nan 0.000 0.271 16 P C -0.124 177.188 177.300 0.021 0.000 1.218 16 P CA 0.036 63.156 63.100 0.034 0.000 0.780 16 P CB 0.918 32.652 31.700 0.057 0.000 0.901 17 A N 3.382 126.206 122.820 0.007 0.000 2.524 17 A HA 0.338 4.658 4.320 0.000 0.000 0.250 17 A C 0.408 177.998 177.584 0.008 0.000 1.078 17 A CA 0.557 52.587 52.037 -0.011 0.000 0.761 17 A CB -0.713 18.266 19.000 -0.035 0.000 1.012 17 A HN 0.545 nan 8.150 nan 0.000 0.500 18 T N 2.940 117.496 114.554 0.002 0.000 2.863 18 T HA 0.502 4.853 4.350 0.000 0.000 0.285 18 T C -0.069 174.633 174.700 0.003 0.000 1.009 18 T CA -0.231 61.882 62.100 0.022 0.000 0.989 18 T CB 1.112 69.993 68.868 0.022 0.000 1.004 18 T HN 0.452 nan 8.240 nan 0.000 0.455 19 I N 3.439 124.034 120.570 0.041 0.000 2.322 19 I HA 0.178 4.348 4.170 0.000 0.000 0.292 19 I C 1.004 177.115 176.117 -0.010 0.000 1.060 19 I CA -0.191 61.120 61.300 0.019 0.000 1.309 19 I CB 0.722 38.790 38.000 0.114 0.000 1.415 19 I HN 0.557 nan 8.210 nan 0.000 0.492 20 L N 6.419 127.601 121.223 -0.068 0.000 2.477 20 L HA 0.389 4.729 4.340 0.000 0.000 0.220 20 L C 0.804 177.656 176.870 -0.031 0.000 1.106 20 L CA 0.150 54.963 54.840 -0.046 0.000 0.851 20 L CB -0.162 41.854 42.059 -0.072 0.000 0.994 20 L HN 0.725 nan 8.230 nan 0.000 0.462 21 A N 0.175 122.950 122.820 -0.075 0.000 2.597 21 A HA 0.753 5.073 4.320 0.000 0.000 0.292 21 A C -1.486 176.061 177.584 -0.061 0.000 1.057 21 A CA -0.411 51.601 52.037 -0.042 0.000 0.674 21 A CB 1.332 20.332 19.000 0.001 0.000 1.278 21 A HN 0.002 nan 8.150 nan 0.000 0.416 22 I N 0.329 120.867 120.570 -0.052 0.000 2.644 22 I HA 0.646 4.817 4.170 0.000 0.000 0.291 22 I C 0.169 176.224 176.117 -0.105 0.000 1.180 22 I CA -0.525 60.728 61.300 -0.078 0.000 1.040 22 I CB 2.685 40.651 38.000 -0.056 0.000 1.255 22 I HN 0.974 nan 8.210 nan 0.000 0.422 23 G N 2.619 111.332 108.800 -0.146 0.000 2.682 23 G HA2 0.743 4.704 3.960 0.000 0.000 0.300 23 G HA3 0.743 4.704 3.960 0.000 0.000 0.300 23 G C -0.974 173.765 174.900 -0.270 0.000 1.391 23 G CA -0.485 44.514 45.100 -0.169 0.000 0.990 23 G HN 0.595 nan 8.290 nan 0.000 0.501 24 T N -1.783 112.560 114.554 -0.352 0.000 2.907 24 T HA 0.915 5.265 4.350 0.000 0.000 0.290 24 T C -0.305 174.244 174.700 -0.252 0.000 1.066 24 T CA -0.440 61.349 62.100 -0.519 0.000 1.012 24 T CB 2.195 70.294 68.868 -1.282 0.000 1.184 24 T HN 1.984 nan 8.240 nan 0.000 0.522 25 A N 1.250 124.003 122.820 -0.111 0.000 2.589 25 A HA 0.810 5.130 4.320 0.000 0.000 0.296 25 A C -1.485 176.147 177.584 0.081 0.000 1.062 25 A CA -1.087 50.943 52.037 -0.012 0.000 0.686 25 A CB 1.278 20.270 19.000 -0.013 0.000 1.282 25 A HN 0.911 nan 8.150 nan 0.000 0.404 26 N N 0.577 119.290 118.700 0.022 0.000 2.416 26 N HA 0.716 5.456 4.740 0.000 0.000 0.276 26 N C -3.122 172.420 175.510 0.054 0.000 1.261 26 N CA -1.252 51.814 53.050 0.026 0.000 0.790 26 N CB 1.835 40.222 38.487 -0.166 0.000 1.554 26 N HN 0.393 nan 8.380 nan 0.000 0.481 27 P HA 0.091 nan 4.420 nan 0.000 0.270 27 P C -0.059 177.366 177.300 0.208 0.000 1.223 27 P CA -0.171 63.041 63.100 0.187 0.000 0.785 27 P CB 0.576 32.423 31.700 0.244 0.000 0.923 28 A N 1.853 124.772 122.820 0.166 0.000 1.968 28 A HA -0.107 4.213 4.320 0.000 0.000 0.217 28 A C 1.181 178.887 177.584 0.203 0.000 1.169 28 A CA 0.916 53.054 52.037 0.168 0.000 0.638 28 A CB -1.076 17.985 19.000 0.102 0.000 0.812 28 A HN 0.642 nan 8.150 nan 0.000 0.446 29 N N 0.235 119.025 118.700 0.150 0.000 2.406 29 N HA 0.088 4.828 4.740 0.000 0.000 0.274 29 N C -0.761 174.775 175.510 0.044 0.000 1.249 29 N CA 0.028 53.122 53.050 0.074 0.000 0.951 29 N CB -0.148 38.354 38.487 0.024 0.000 1.241 29 N HN 0.275 nan 8.380 nan 0.000 0.485 30 C N 5.161 124.434 119.300 -0.046 0.000 2.285 30 C HA 0.542 5.002 4.460 0.000 0.000 0.335 30 C C -0.336 174.483 174.990 -0.285 0.000 1.267 30 C CA -0.600 58.224 59.018 -0.323 0.000 1.762 30 C CB -1.004 26.566 27.740 -0.282 0.000 2.365 30 C HN 0.486 nan 8.230 nan 0.000 0.527 31 V N 7.593 127.309 119.914 -0.329 0.000 2.370 31 V HA 0.362 4.482 4.120 0.000 0.000 0.283 31 V C 0.116 176.070 176.094 -0.233 0.000 1.023 31 V CA -0.405 61.746 62.300 -0.249 0.000 0.857 31 V CB 1.239 32.931 31.823 -0.219 0.000 0.985 31 V HN 0.759 nan 8.190 nan 0.000 0.443 32 E N 2.804 122.914 120.200 -0.151 0.000 2.373 32 E HA 0.070 4.421 4.350 0.000 0.000 0.267 32 E C 0.654 177.220 176.600 -0.057 0.000 1.032 32 E CA -0.050 56.283 56.400 -0.111 0.000 0.889 32 E CB 1.538 31.198 29.700 -0.066 0.000 0.984 32 E HN 0.670 nan 8.360 nan 0.000 0.425 33 Q N 2.151 121.904 119.800 -0.078 0.000 2.123 33 Q HA -0.139 4.201 4.340 0.000 0.000 0.199 33 Q C 1.840 177.848 176.000 0.015 0.000 0.966 33 Q CA 1.926 57.699 55.803 -0.050 0.000 0.845 33 Q CB -0.115 28.566 28.738 -0.095 0.000 0.907 33 Q HN 0.591 nan 8.270 nan 0.000 0.439 34 S N -1.144 114.554 115.700 -0.002 0.000 2.400 34 S HA -0.161 4.309 4.470 0.000 0.000 0.232 34 S C 1.767 176.397 174.600 0.050 0.000 1.025 34 S CA 1.538 59.743 58.200 0.008 0.000 0.993 34 S CB -0.887 62.310 63.200 -0.005 0.000 0.808 34 S HN 0.541 nan 8.310 nan 0.000 0.478 35 T N -3.262 111.344 114.554 0.086 0.000 3.134 35 T HA 0.285 4.635 4.350 0.000 0.000 0.260 35 T C 1.059 175.903 174.700 0.241 0.000 1.027 35 T CA -0.406 61.769 62.100 0.126 0.000 0.913 35 T CB -0.452 68.473 68.868 0.095 0.000 1.046 35 T HN 0.313 nan 8.240 nan 0.000 0.553 36 Y N 3.231 123.610 120.300 0.131 0.000 2.181 36 Y HA 0.132 4.682 4.550 0.000 0.000 0.288 36 Y C -1.035 175.155 175.900 0.483 0.000 1.146 36 Y CA 0.721 58.992 58.100 0.285 0.000 1.164 36 Y CB -1.113 37.475 38.460 0.214 0.000 0.982 36 Y HN 0.225 nan 8.280 nan 0.000 0.515 37 P HA -0.161 nan 4.420 nan 0.000 0.216 37 P C 1.218 178.689 177.300 0.284 0.000 1.153 37 P CA 2.332 65.711 63.100 0.464 0.000 0.858 37 P CB 0.035 31.884 31.700 0.249 0.000 0.789 38 D N -1.625 118.887 120.400 0.186 0.000 2.097 38 D HA -0.165 4.475 4.640 0.000 0.000 0.195 38 D C 1.727 178.131 176.300 0.174 0.000 0.989 38 D CA 1.024 55.109 54.000 0.141 0.000 0.827 38 D CB -1.051 39.823 40.800 0.123 0.000 0.966 38 D HN 0.128 nan 8.370 nan 0.000 0.456 39 F N 0.441 120.428 119.950 0.062 0.000 2.102 39 F HA -0.235 4.292 4.527 0.000 0.000 0.298 39 F C 2.268 178.070 175.800 0.004 0.000 1.105 39 F CA 1.102 59.125 58.000 0.038 0.000 1.239 39 F CB -0.532 38.511 39.000 0.073 0.000 0.991 39 F HN -0.071 nan 8.300 nan 0.000 0.474 40 Y N 0.120 120.281 120.300 -0.232 0.000 2.060 40 Y HA -0.249 4.301 4.550 0.000 0.000 0.276 40 Y C 2.198 177.970 175.900 -0.212 0.000 1.127 40 Y CA 2.019 59.908 58.100 -0.351 0.000 1.104 40 Y CB -1.316 36.877 38.460 -0.446 0.000 0.983 40 Y HN 0.046 nan 8.280 nan 0.000 0.483 41 F N 0.857 120.585 119.950 -0.370 0.000 2.287 41 F HA -0.195 4.332 4.527 0.000 0.000 0.301 41 F C 2.413 178.003 175.800 -0.349 0.000 1.069 41 F CA 1.944 59.695 58.000 -0.415 0.000 1.372 41 F CB -0.531 38.346 39.000 -0.206 0.000 1.056 41 F HN 0.126 nan 8.300 nan 0.000 0.523 42 K N 0.248 120.563 120.400 -0.143 0.000 2.029 42 K HA -0.068 4.252 4.320 0.000 0.000 0.205 42 K C 2.041 178.492 176.600 -0.248 0.000 1.042 42 K CA 0.834 57.028 56.287 -0.155 0.000 0.949 42 K CB -0.423 32.012 32.500 -0.108 0.000 0.740 42 K HN 0.099 nan 8.250 nan 0.000 0.442 43 I N 1.690 122.025 120.570 -0.392 0.000 2.530 43 I HA -0.186 3.984 4.170 0.000 0.000 0.257 43 I C 1.166 177.120 176.117 -0.271 0.000 1.179 43 I CA 1.601 62.679 61.300 -0.369 0.000 1.440 43 I CB -0.163 37.499 38.000 -0.564 0.000 1.087 43 I HN 0.379 nan 8.210 nan 0.000 0.440 44 T N -2.767 111.563 114.554 -0.373 0.000 3.264 44 T HA 0.224 4.574 4.350 0.000 0.000 0.257 44 T C 0.592 175.106 174.700 -0.310 0.000 0.976 44 T CA -0.302 61.576 62.100 -0.370 0.000 0.908 44 T CB -0.976 67.480 68.868 -0.687 0.000 1.082 44 T HN 0.304 nan 8.240 nan 0.000 0.567 45 N N 1.152 119.729 118.700 -0.205 0.000 2.696 45 N HA -0.158 4.582 4.740 0.000 0.000 0.254 45 N C 0.302 175.735 175.510 -0.128 0.000 0.988 45 N CA 1.019 54.005 53.050 -0.107 0.000 0.775 45 N CB -1.436 37.029 38.487 -0.036 0.000 0.933 45 N HN 0.538 nan 8.380 nan 0.000 0.539 46 S N -1.150 114.378 115.700 -0.286 0.000 2.602 46 S HA 0.107 4.577 4.470 0.000 0.000 0.240 46 S C 1.330 175.753 174.600 -0.294 0.000 0.992 46 S CA -0.631 57.287 58.200 -0.471 0.000 0.971 46 S CB 0.713 63.531 63.200 -0.635 0.000 0.855 46 S HN 0.252 nan 8.310 nan 0.000 0.481 47 E N 2.478 122.604 120.200 -0.123 0.000 2.187 47 E HA -0.225 4.125 4.350 0.000 0.000 0.199 47 E C 1.715 178.308 176.600 -0.012 0.000 1.004 47 E CA 1.270 57.666 56.400 -0.007 0.000 0.813 47 E CB -0.172 29.546 29.700 0.029 0.000 0.736 47 E HN 0.828 nan 8.360 nan 0.000 0.468 48 H N -0.733 118.363 119.070 0.043 0.000 2.462 48 H HA 0.075 4.631 4.556 0.000 0.000 0.292 48 H C 0.769 176.125 175.328 0.047 0.000 1.049 48 H CA 0.527 56.594 56.048 0.031 0.000 1.334 48 H CB -0.203 29.566 29.762 0.012 0.000 1.404 48 H HN -0.044 nan 8.280 nan 0.000 0.544 49 K N 2.489 122.764 120.400 -0.208 0.000 3.165 49 K HA 0.012 4.332 4.320 0.000 0.000 0.270 49 K C 1.261 177.882 176.600 0.035 0.000 1.111 49 K CA 0.451 56.731 56.287 -0.011 0.000 1.216 49 K CB 0.027 32.512 32.500 -0.026 0.000 1.229 49 K HN 0.439 nan 8.250 nan 0.000 0.435 50 T N -1.580 112.976 114.554 0.004 0.000 2.812 50 T HA -0.335 4.015 4.350 0.000 0.000 0.261 50 T C 1.500 176.161 174.700 -0.065 0.000 1.031 50 T CA 1.777 63.851 62.100 -0.044 0.000 1.158 50 T CB -0.213 68.644 68.868 -0.019 0.000 0.836 50 T HN 0.450 nan 8.240 nan 0.000 0.488 51 E N 0.476 120.667 120.200 -0.015 0.000 2.028 51 E HA 0.017 4.367 4.350 0.000 0.000 0.191 51 E C 2.152 178.747 176.600 -0.008 0.000 0.988 51 E CA 1.123 57.517 56.400 -0.011 0.000 0.799 51 E CB -0.291 29.417 29.700 0.012 0.000 0.755 51 E HN 0.338 nan 8.360 nan 0.000 0.447 52 L N 1.728 122.984 121.223 0.056 0.000 2.131 52 L HA -0.159 4.181 4.340 0.000 0.000 0.210 52 L C 2.120 178.988 176.870 -0.004 0.000 1.092 52 L CA 1.703 56.633 54.840 0.150 0.000 0.759 52 L CB -0.264 41.977 42.059 0.303 0.000 0.903 52 L HN -0.072 nan 8.230 nan 0.000 0.435 53 K N -0.622 119.486 120.400 -0.487 0.000 2.280 53 K HA -0.238 4.082 4.320 0.000 0.000 0.202 53 K C 1.982 178.295 176.600 -0.477 0.000 1.047 53 K CA 1.526 57.011 56.287 -1.335 0.000 0.942 53 K CB 0.030 31.853 32.500 -1.128 0.000 0.739 53 K HN 0.546 nan 8.250 nan 0.000 0.457 54 E N 0.420 120.489 120.200 -0.218 0.000 2.122 54 E HA -0.105 4.245 4.350 0.000 0.000 0.190 54 E C 1.390 177.969 176.600 -0.034 0.000 0.977 54 E CA 0.733 57.072 56.400 -0.102 0.000 0.820 54 E CB 0.270 29.930 29.700 -0.067 0.000 0.770 54 E HN 0.212 nan 8.360 nan 0.000 0.462 55 K N -0.209 120.198 120.400 0.012 0.000 2.148 55 K HA -0.103 4.217 4.320 0.000 0.000 0.204 55 K C 1.812 178.491 176.600 0.133 0.000 1.050 55 K CA 1.059 57.386 56.287 0.066 0.000 0.942 55 K CB -0.166 32.388 32.500 0.089 0.000 0.724 55 K HN 0.110 nan 8.250 nan 0.000 0.446 56 F N 2.025 121.973 119.950 -0.004 0.000 2.163 56 F HA -0.119 4.408 4.527 0.000 0.000 0.297 56 F C 2.424 178.231 175.800 0.011 0.000 1.094 56 F CA 1.245 59.276 58.000 0.052 0.000 1.290 56 F CB -0.212 38.905 39.000 0.195 0.000 1.017 56 F HN -0.068 nan 8.300 nan 0.000 0.483 57 Q N 0.513 120.292 119.800 -0.036 0.000 2.170 57 Q HA -0.217 4.123 4.340 0.000 0.000 0.203 57 Q C 2.268 178.192 176.000 -0.127 0.000 0.976 57 Q CA 1.672 57.403 55.803 -0.120 0.000 0.858 57 Q CB -0.297 28.401 28.738 -0.067 0.000 0.907 57 Q HN 0.221 nan 8.270 nan 0.000 0.433 58 R N -0.314 120.138 120.500 -0.079 0.000 2.073 58 R HA -0.007 4.333 4.340 0.000 0.000 0.234 58 R C 2.002 178.248 176.300 -0.090 0.000 1.134 58 R CA 2.002 58.064 56.100 -0.063 0.000 0.952 58 R CB -0.445 29.838 30.300 -0.029 0.000 0.850 58 R HN 0.401 nan 8.270 nan 0.000 0.433 59 M N -0.938 118.595 119.600 -0.110 0.000 2.117 59 M HA -0.215 4.265 4.480 0.000 0.000 0.262 59 M C 2.308 178.482 176.300 -0.210 0.000 1.065 59 M CA 1.696 56.918 55.300 -0.131 0.000 1.114 59 M CB -0.213 32.329 32.600 -0.097 0.000 1.361 59 M HN 0.240 nan 8.290 nan 0.000 0.408 60 C N 0.451 119.540 119.300 -0.351 0.000 2.432 60 C HA -0.110 4.350 4.460 0.000 0.000 0.280 60 C C 2.110 176.999 174.990 -0.168 0.000 1.353 60 C CA 0.622 59.450 59.018 -0.315 0.000 1.766 60 C CB -1.062 26.437 27.740 -0.401 0.000 1.924 60 C HN 0.537 nan 8.230 nan 0.000 0.509 61 D N 0.823 121.143 120.400 -0.133 0.000 2.162 61 D HA -0.061 4.579 4.640 0.000 0.000 0.203 61 D C 2.057 178.317 176.300 -0.066 0.000 0.967 61 D CA 0.942 54.892 54.000 -0.084 0.000 0.840 61 D CB -0.369 40.391 40.800 -0.067 0.000 0.972 61 D HN 0.430 nan 8.370 nan 0.000 0.482 62 K N 1.015 121.375 120.400 -0.066 0.000 2.432 62 K HA 0.033 4.353 4.320 0.000 0.000 0.196 62 K C 1.979 178.554 176.600 -0.043 0.000 1.038 62 K CA 0.201 56.461 56.287 -0.046 0.000 0.986 62 K CB -0.105 32.373 32.500 -0.037 0.000 0.782 62 K HN 0.125 nan 8.250 nan 0.000 0.485 63 S N 0.933 116.597 115.700 -0.061 0.000 2.419 63 S HA -0.146 4.324 4.470 0.000 0.000 0.233 63 S C 1.201 175.781 174.600 -0.033 0.000 1.016 63 S CA 0.839 59.009 58.200 -0.050 0.000 0.974 63 S CB -0.280 62.872 63.200 -0.080 0.000 0.786 63 S HN 0.263 nan 8.310 nan 0.000 0.492 64 M N -0.763 118.815 119.600 -0.036 0.000 2.872 64 M HA -0.109 4.371 4.480 0.000 0.000 0.200 64 M C -0.641 175.643 176.300 -0.027 0.000 0.582 64 M CA 0.560 55.845 55.300 -0.025 0.000 0.706 64 M CB -2.649 29.945 32.600 -0.011 0.000 2.560 64 M HN 0.495 nan 8.290 nan 0.000 0.476 65 I N -0.341 120.202 120.570 -0.044 0.000 2.404 65 I HA 0.194 4.364 4.170 0.000 0.000 0.293 65 I C 1.306 177.379 176.117 -0.073 0.000 0.992 65 I CA -0.458 60.810 61.300 -0.054 0.000 1.149 65 I CB 1.795 39.758 38.000 -0.061 0.000 1.315 65 I HN 0.113 nan 8.210 nan 0.000 0.446 66 K N 5.248 125.600 120.400 -0.080 0.000 2.284 66 K HA 0.177 4.497 4.320 0.000 0.000 0.198 66 K C 0.141 176.666 176.600 -0.125 0.000 1.048 66 K CA 0.509 56.742 56.287 -0.089 0.000 0.987 66 K CB 0.432 32.885 32.500 -0.078 0.000 0.800 66 K HN 0.615 nan 8.250 nan 0.000 0.486 67 R N -0.663 119.740 120.500 -0.162 0.000 2.774 67 R HA 0.399 4.740 4.340 0.000 0.000 0.279 67 R C -1.526 174.612 176.300 -0.271 0.000 1.022 67 R CA -1.017 54.939 56.100 -0.240 0.000 0.855 67 R CB 1.105 31.232 30.300 -0.289 0.000 1.279 67 R HN -0.162 nan 8.270 nan 0.000 0.485 68 R N 0.084 120.369 120.500 -0.359 0.000 2.799 68 R HA 0.440 4.780 4.340 0.000 0.000 0.270 68 R C -1.524 174.504 176.300 -0.453 0.000 1.010 68 R CA -0.954 54.992 56.100 -0.257 0.000 0.916 68 R CB 1.941 32.160 30.300 -0.137 0.000 1.228 68 R HN 0.491 nan 8.270 nan 0.000 0.469 69 Y N 1.048 121.374 120.300 0.042 0.000 2.335 69 Y HA 0.495 5.045 4.550 0.000 0.000 0.338 69 Y C 0.083 176.031 175.900 0.080 0.000 0.977 69 Y CA -0.530 57.609 58.100 0.065 0.000 1.114 69 Y CB 1.641 40.172 38.460 0.119 0.000 1.182 69 Y HN 0.174 nan 8.280 nan 0.000 0.463 70 M N 3.280 122.978 119.600 0.164 0.000 2.259 70 M HA 0.190 4.670 4.480 0.000 0.000 0.304 70 M C 0.077 176.482 176.300 0.174 0.000 1.019 70 M CA -0.845 54.558 55.300 0.172 0.000 0.922 70 M CB 1.765 34.446 32.600 0.135 0.000 1.600 70 M HN 0.864 nan 8.290 nan 0.000 0.433 71 Y N 3.906 124.266 120.300 0.099 0.000 2.181 71 Y HA 0.081 4.632 4.550 0.000 0.000 0.288 71 Y C 0.229 176.162 175.900 0.055 0.000 1.146 71 Y CA 1.241 59.386 58.100 0.075 0.000 1.164 71 Y CB 0.234 38.733 38.460 0.065 0.000 0.982 71 Y HN 0.543 nan 8.280 nan 0.000 0.515 72 L N 3.344 124.561 121.223 -0.009 0.000 2.500 72 L HA 0.103 4.443 4.340 0.000 0.000 0.272 72 L C 0.525 177.328 176.870 -0.111 0.000 1.149 72 L CA 0.179 54.926 54.840 -0.154 0.000 0.897 72 L CB -0.034 41.982 42.059 -0.073 0.000 1.178 72 L HN 0.298 nan 8.230 nan 0.000 0.473 73 T N -1.835 112.617 114.554 -0.170 0.000 2.944 73 T HA 0.186 4.537 4.350 0.000 0.000 0.284 73 T C 0.874 175.599 174.700 0.041 0.000 1.010 73 T CA -0.828 61.247 62.100 -0.041 0.000 1.025 73 T CB 1.962 70.779 68.868 -0.085 0.000 1.079 73 T HN 0.655 nan 8.240 nan 0.000 0.516 74 E N 0.619 120.927 120.200 0.180 0.000 2.070 74 E HA -0.266 4.084 4.350 0.000 0.000 0.197 74 E C 1.736 178.360 176.600 0.041 0.000 1.004 74 E CA 1.838 58.356 56.400 0.196 0.000 0.805 74 E CB -0.108 29.771 29.700 0.298 0.000 0.744 74 E HN 0.822 nan 8.360 nan 0.000 0.451 75 E N 0.308 120.521 120.200 0.021 0.000 2.038 75 E HA -0.208 4.142 4.350 0.000 0.000 0.195 75 E C 2.280 178.857 176.600 -0.038 0.000 1.000 75 E CA 1.535 57.929 56.400 -0.010 0.000 0.803 75 E CB -0.165 29.526 29.700 -0.014 0.000 0.750 75 E HN 0.404 nan 8.360 nan 0.000 0.448 76 I N 0.982 121.510 120.570 -0.071 0.000 2.163 76 I HA -0.314 3.856 4.170 0.000 0.000 0.243 76 I C 2.400 178.471 176.117 -0.076 0.000 1.085 76 I CA 1.117 62.364 61.300 -0.088 0.000 1.347 76 I CB -0.282 37.614 38.000 -0.173 0.000 1.044 76 I HN 0.144 nan 8.210 nan 0.000 0.408 77 L N 0.360 121.520 121.223 -0.105 0.000 2.127 77 L HA -0.230 4.110 4.340 0.000 0.000 0.211 77 L C 2.639 179.465 176.870 -0.072 0.000 1.089 77 L CA 1.091 55.857 54.840 -0.124 0.000 0.757 77 L CB -0.623 41.316 42.059 -0.200 0.000 0.899 77 L HN 0.227 nan 8.230 nan 0.000 0.434 78 K N 0.770 121.137 120.400 -0.056 0.000 2.097 78 K HA -0.171 4.149 4.320 0.000 0.000 0.205 78 K C 1.760 178.344 176.600 -0.026 0.000 1.050 78 K CA 1.488 57.752 56.287 -0.038 0.000 0.938 78 K CB 0.033 32.517 32.500 -0.027 0.000 0.718 78 K HN 0.471 nan 8.250 nan 0.000 0.442 79 E N 0.090 120.276 120.200 -0.023 0.000 2.358 79 E HA -0.040 4.310 4.350 0.000 0.000 0.195 79 E C 0.138 176.734 176.600 -0.007 0.000 1.010 79 E CA 0.328 56.721 56.400 -0.012 0.000 0.856 79 E CB 0.112 29.807 29.700 -0.008 0.000 0.795 79 E HN 0.193 nan 8.360 nan 0.000 0.504 80 N N 1.137 119.830 118.700 -0.012 0.000 2.918 80 N HA 0.119 4.859 4.740 0.000 0.000 0.270 80 N C -2.280 173.231 175.510 0.001 0.000 1.536 80 N CA -1.062 51.988 53.050 -0.000 0.000 0.877 80 N CB 1.373 39.865 38.487 0.009 0.000 1.190 80 N HN -0.037 nan 8.380 nan 0.000 0.492 81 P HA -0.107 nan 4.420 nan 0.000 0.217 81 P C 1.030 178.337 177.300 0.012 0.000 1.148 81 P CA 1.236 64.335 63.100 -0.001 0.000 0.828 81 P CB 0.460 32.157 31.700 -0.005 0.000 0.783 82 N N -1.256 117.454 118.700 0.016 0.000 2.331 82 N HA -0.074 4.666 4.740 0.000 0.000 0.180 82 N C 1.529 177.065 175.510 0.043 0.000 1.019 82 N CA 0.683 53.745 53.050 0.020 0.000 0.881 82 N CB -0.998 37.497 38.487 0.014 0.000 0.972 82 N HN 0.003 nan 8.380 nan 0.000 0.435 83 V N -0.119 119.834 119.914 0.066 0.000 2.809 83 V HA -0.151 3.969 4.120 0.000 0.000 0.256 83 V C 1.734 177.966 176.094 0.230 0.000 1.080 83 V CA 0.926 63.306 62.300 0.134 0.000 1.102 83 V CB -0.452 31.444 31.823 0.123 0.000 0.705 83 V HN 0.368 nan 8.190 nan 0.000 0.475 84 C N -0.425 118.969 119.300 0.156 0.000 2.626 84 C HA 0.144 4.604 4.460 0.000 0.000 0.266 84 C C 1.190 176.209 174.990 0.048 0.000 1.317 84 C CA -0.606 58.517 59.018 0.176 0.000 1.716 84 C CB -1.113 26.665 27.740 0.064 0.000 1.819 84 C HN 0.498 nan 8.230 nan 0.000 0.578 85 E N -0.338 119.883 120.200 0.035 0.000 2.322 85 E HA 0.087 4.438 4.350 0.000 0.000 0.257 85 E C 0.289 176.900 176.600 0.018 0.000 1.155 85 E CA -0.375 56.030 56.400 0.009 0.000 0.936 85 E CB 0.476 30.180 29.700 0.005 0.000 1.130 85 E HN 0.385 nan 8.360 nan 0.000 0.465 86 Y N 0.708 120.957 120.300 -0.085 0.000 2.286 86 Y HA 0.048 4.598 4.550 0.000 0.000 0.293 86 Y C 0.920 176.772 175.900 -0.079 0.000 1.124 86 Y CA 1.116 59.153 58.100 -0.104 0.000 1.178 86 Y CB 0.441 38.832 38.460 -0.115 0.000 1.010 86 Y HN 0.359 nan 8.280 nan 0.000 0.536 87 M N 0.733 120.147 119.600 -0.311 0.000 4.012 87 M HA 0.525 5.005 4.480 0.000 0.000 0.458 87 M C -1.349 174.865 176.300 -0.143 0.000 2.038 87 M CA -0.239 54.839 55.300 -0.371 0.000 0.479 87 M CB 0.674 32.960 32.600 -0.523 0.000 1.517 87 M HN 0.171 nan 8.290 nan 0.000 0.525 88 A N 1.087 123.854 122.820 -0.089 0.000 2.354 88 A HA 1.022 5.342 4.320 0.000 0.000 0.321 88 A C -2.734 174.830 177.584 -0.033 0.000 1.125 88 A CA -1.691 50.322 52.037 -0.041 0.000 0.799 88 A CB 0.601 19.591 19.000 -0.017 0.000 1.293 88 A HN 0.381 nan 8.150 nan 0.000 0.452 89 P HA 0.017 nan 4.420 nan 0.000 0.257 89 P C 0.415 177.713 177.300 -0.002 0.000 1.189 89 P CA 1.065 64.158 63.100 -0.011 0.000 0.780 89 P CB 0.476 32.172 31.700 -0.007 0.000 0.772 90 S N 1.731 117.432 115.700 0.002 0.000 2.820 90 S HA 0.031 4.501 4.470 0.000 0.000 0.265 90 S C 1.233 175.846 174.600 0.021 0.000 1.043 90 S CA -0.312 57.897 58.200 0.016 0.000 1.245 90 S CB -0.704 62.513 63.200 0.029 0.000 1.187 90 S HN 0.209 nan 8.310 nan 0.000 0.673 91 L N 3.301 124.532 121.223 0.013 0.000 2.021 91 L HA -0.101 4.239 4.340 0.000 0.000 0.215 91 L C 1.592 178.468 176.870 0.011 0.000 1.074 91 L CA 2.404 57.252 54.840 0.013 0.000 0.760 91 L CB -0.888 41.175 42.059 0.007 0.000 0.889 91 L HN 0.160 nan 8.230 nan 0.000 0.433 92 D N -0.294 120.110 120.400 0.007 0.000 2.149 92 D HA -0.168 4.472 4.640 0.000 0.000 0.198 92 D C 2.186 178.493 176.300 0.011 0.000 0.990 92 D CA 1.538 55.541 54.000 0.005 0.000 0.839 92 D CB -0.277 40.525 40.800 0.004 0.000 0.948 92 D HN 0.549 nan 8.370 nan 0.000 0.460 93 A N 0.724 123.555 122.820 0.019 0.000 1.898 93 A HA -0.151 4.169 4.320 0.000 0.000 0.216 93 A C 2.169 179.775 177.584 0.036 0.000 1.181 93 A CA 1.188 53.243 52.037 0.029 0.000 0.620 93 A CB -0.371 18.649 19.000 0.033 0.000 0.819 93 A HN 0.111 nan 8.150 nan 0.000 0.442 94 R N -0.578 119.944 120.500 0.037 0.000 2.081 94 R HA -0.126 4.214 4.340 0.000 0.000 0.235 94 R C 2.374 178.680 176.300 0.010 0.000 1.131 94 R CA 1.445 57.569 56.100 0.040 0.000 0.960 94 R CB -0.291 30.037 30.300 0.047 0.000 0.856 94 R HN 0.515 nan 8.270 nan 0.000 0.436 95 Q N 0.266 120.065 119.800 -0.001 0.000 2.124 95 Q HA -0.106 4.234 4.340 0.000 0.000 0.202 95 Q C 2.206 178.190 176.000 -0.026 0.000 0.977 95 Q CA 1.722 57.511 55.803 -0.022 0.000 0.850 95 Q CB -0.315 28.409 28.738 -0.023 0.000 0.901 95 Q HN 0.381 nan 8.270 nan 0.000 0.429 96 A N 0.684 123.499 122.820 -0.007 0.000 1.902 96 A HA -0.170 4.150 4.320 0.000 0.000 0.217 96 A C 2.197 179.774 177.584 -0.010 0.000 1.181 96 A CA 1.559 53.595 52.037 -0.001 0.000 0.623 96 A CB -0.473 18.538 19.000 0.018 0.000 0.818 96 A HN 0.304 nan 8.150 nan 0.000 0.443 97 M N -0.653 118.942 119.600 -0.008 0.000 2.099 97 M HA -0.069 4.412 4.480 0.000 0.000 0.262 97 M C 2.111 178.286 176.300 -0.207 0.000 1.067 97 M CA 1.390 56.649 55.300 -0.068 0.000 1.124 97 M CB -0.511 32.090 32.600 0.002 0.000 1.353 97 M HN 0.346 nan 8.290 nan 0.000 0.410 98 L N -0.123 121.011 121.223 -0.149 0.000 2.083 98 L HA -0.171 4.169 4.340 0.000 0.000 0.209 98 L C 2.827 179.626 176.870 -0.118 0.000 1.083 98 L CA 1.084 55.834 54.840 -0.149 0.000 0.752 98 L CB -1.005 40.996 42.059 -0.097 0.000 0.899 98 L HN 0.323 nan 8.230 nan 0.000 0.433 99 A N -0.102 122.667 122.820 -0.085 0.000 1.978 99 A HA -0.216 4.104 4.320 0.000 0.000 0.220 99 A C 2.248 179.801 177.584 -0.051 0.000 1.170 99 A CA 1.940 53.941 52.037 -0.059 0.000 0.636 99 A CB -0.354 18.623 19.000 -0.038 0.000 0.810 99 A HN 0.421 nan 8.150 nan 0.000 0.448 100 M N -2.290 117.270 119.600 -0.067 0.000 2.398 100 M HA 0.057 4.537 4.480 0.000 0.000 0.261 100 M C 2.161 178.416 176.300 -0.075 0.000 1.125 100 M CA 1.427 56.698 55.300 -0.049 0.000 1.183 100 M CB -0.275 32.314 32.600 -0.018 0.000 1.322 100 M HN 0.335 nan 8.290 nan 0.000 0.467 101 E N 0.905 121.002 120.200 -0.172 0.000 2.072 101 E HA -0.087 4.263 4.350 0.000 0.000 0.190 101 E C 1.868 178.399 176.600 -0.115 0.000 0.982 101 E CA 1.119 57.402 56.400 -0.194 0.000 0.803 101 E CB -0.193 29.191 29.700 -0.527 0.000 0.755 101 E HN 0.178 nan 8.360 nan 0.000 0.453 102 V N 1.319 121.165 119.914 -0.114 0.000 2.255 102 V HA -0.212 3.909 4.120 0.000 0.000 0.247 102 V C -0.739 175.340 176.094 -0.024 0.000 1.051 102 V CA 2.464 64.731 62.300 -0.055 0.000 1.018 102 V CB -1.330 30.467 31.823 -0.044 0.000 0.641 102 V HN 0.294 nan 8.190 nan 0.000 0.445 103 P HA -0.113 nan 4.420 nan 0.000 0.217 103 P C 1.773 179.066 177.300 -0.011 0.000 1.151 103 P CA 1.186 64.280 63.100 -0.010 0.000 0.828 103 P CB -0.112 31.582 31.700 -0.010 0.000 0.788 104 R N -0.189 120.303 120.500 -0.012 0.000 2.073 104 R HA -0.132 4.208 4.340 0.000 0.000 0.234 104 R C 2.016 178.320 176.300 0.007 0.000 1.134 104 R CA 1.339 57.439 56.100 0.000 0.000 0.952 104 R CB -1.031 29.277 30.300 0.012 0.000 0.850 104 R HN 0.104 nan 8.270 nan 0.000 0.433 105 L N 0.436 121.665 121.223 0.009 0.000 2.093 105 L HA 0.046 4.386 4.340 0.000 0.000 0.208 105 L C 2.171 179.047 176.870 0.009 0.000 1.085 105 L CA 2.110 56.962 54.840 0.020 0.000 0.755 105 L CB -0.798 41.279 42.059 0.030 0.000 0.904 105 L HN 0.297 nan 8.230 nan 0.000 0.435 106 G N -0.887 107.915 108.800 0.002 0.000 2.402 106 G HA2 -0.310 3.650 3.960 0.000 0.000 0.216 106 G HA3 -0.310 3.650 3.960 0.000 0.000 0.216 106 G C 1.699 176.590 174.900 -0.014 0.000 1.162 106 G CA 0.805 45.902 45.100 -0.005 0.000 0.777 106 G HN 0.423 nan 8.290 nan 0.000 0.539 107 K N 0.632 121.024 120.400 -0.013 0.000 2.057 107 K HA -0.100 4.220 4.320 0.000 0.000 0.207 107 K C 2.287 178.878 176.600 -0.015 0.000 1.049 107 K CA 1.572 57.849 56.287 -0.017 0.000 0.931 107 K CB -0.229 32.262 32.500 -0.016 0.000 0.714 107 K HN 0.445 nan 8.250 nan 0.000 0.440 108 E N -0.001 120.193 120.200 -0.010 0.000 2.085 108 E HA -0.213 4.137 4.350 0.000 0.000 0.194 108 E C 1.742 178.326 176.600 -0.026 0.000 0.994 108 E CA 1.209 57.603 56.400 -0.011 0.000 0.801 108 E CB -0.143 29.556 29.700 -0.000 0.000 0.743 108 E HN 0.442 nan 8.360 nan 0.000 0.453 109 A N 1.053 123.853 122.820 -0.034 0.000 1.929 109 A HA 0.003 4.323 4.320 0.000 0.000 0.216 109 A C 2.378 179.927 177.584 -0.059 0.000 1.176 109 A CA 1.547 53.545 52.037 -0.064 0.000 0.628 109 A CB -0.655 18.300 19.000 -0.074 0.000 0.816 109 A HN 0.415 nan 8.150 nan 0.000 0.444 110 A N -0.370 122.425 122.820 -0.043 0.000 1.902 110 A HA -0.022 4.298 4.320 0.000 0.000 0.217 110 A C 2.209 179.783 177.584 -0.016 0.000 1.181 110 A CA 1.795 53.810 52.037 -0.037 0.000 0.623 110 A CB -1.013 17.967 19.000 -0.033 0.000 0.818 110 A HN 0.391 nan 8.150 nan 0.000 0.443 111 V N 0.324 120.232 119.914 -0.011 0.000 2.332 111 V HA -0.323 3.797 4.120 0.000 0.000 0.248 111 V C 2.465 178.562 176.094 0.005 0.000 1.055 111 V CA 2.460 64.762 62.300 0.003 0.000 1.038 111 V CB -0.724 31.097 31.823 -0.003 0.000 0.651 111 V HN 0.557 nan 8.190 nan 0.000 0.450 112 K N 0.065 120.456 120.400 -0.015 0.000 2.097 112 K HA -0.130 4.190 4.320 0.000 0.000 0.206 112 K C 2.314 178.909 176.600 -0.008 0.000 1.049 112 K CA 1.452 57.727 56.287 -0.020 0.000 0.933 112 K CB -0.402 32.069 32.500 -0.049 0.000 0.717 112 K HN 0.494 nan 8.250 nan 0.000 0.442 113 A N 1.472 124.281 122.820 -0.018 0.000 1.898 113 A HA -0.135 4.186 4.320 0.000 0.000 0.216 113 A C 2.114 179.742 177.584 0.073 0.000 1.181 113 A CA 1.232 53.263 52.037 -0.011 0.000 0.620 113 A CB -0.536 18.429 19.000 -0.059 0.000 0.819 113 A HN 0.165 nan 8.150 nan 0.000 0.442 114 I N -0.565 120.067 120.570 0.103 0.000 2.286 114 I HA -0.245 3.925 4.170 0.000 0.000 0.248 114 I C 2.599 178.837 176.117 0.202 0.000 1.115 114 I CA 1.484 62.928 61.300 0.239 0.000 1.392 114 I CB -0.187 37.925 38.000 0.185 0.000 1.065 114 I HN 0.285 nan 8.210 nan 0.000 0.418 115 K N 1.169 121.629 120.400 0.099 0.000 2.026 115 K HA -0.259 4.061 4.320 0.000 0.000 0.208 115 K C 2.030 178.670 176.600 0.066 0.000 1.048 115 K CA 1.905 58.226 56.287 0.056 0.000 0.929 115 K CB -0.195 32.319 32.500 0.024 0.000 0.713 115 K HN 0.377 nan 8.250 nan 0.000 0.439 116 E N -0.535 119.710 120.200 0.075 0.000 2.058 116 E HA -0.230 4.120 4.350 0.000 0.000 0.194 116 E C 1.885 178.571 176.600 0.143 0.000 0.997 116 E CA 1.465 57.909 56.400 0.074 0.000 0.801 116 E CB -0.386 29.343 29.700 0.049 0.000 0.746 116 E HN 0.399 nan 8.360 nan 0.000 0.450 117 W N 0.655 121.935 121.300 -0.034 0.000 2.318 117 W HA -0.151 4.509 4.660 0.000 0.000 0.313 117 W C 1.707 178.211 176.519 -0.025 0.000 1.221 117 W CA 3.033 60.361 57.345 -0.029 0.000 1.266 117 W CB -0.661 28.783 29.460 -0.026 0.000 1.150 117 W HN 0.403 nan 8.180 nan 0.000 0.496 118 G N -1.149 107.629 108.800 -0.037 0.000 2.217 118 G HA2 -0.246 3.714 3.960 0.000 0.000 0.246 118 G HA3 -0.246 3.714 3.960 0.000 0.000 0.246 118 G C 0.439 175.096 174.900 -0.405 0.000 0.990 118 G CA 0.418 45.397 45.100 -0.203 0.000 0.627 118 G HN 0.400 nan 8.290 nan 0.000 0.522 119 Q N 0.764 120.049 119.800 -0.859 0.000 2.212 119 Q HA 0.564 4.904 4.340 0.000 0.000 0.238 119 Q C -2.451 173.204 176.000 -0.575 0.000 0.955 119 Q CA -1.951 53.313 55.803 -0.898 0.000 0.906 119 Q CB 0.191 28.001 28.738 -1.547 0.000 1.215 119 Q HN 0.257 nan 8.270 nan 0.000 0.478 120 P HA 0.043 nan 4.420 nan 0.000 0.271 120 P C 0.296 177.564 177.300 -0.053 0.000 1.216 120 P CA -0.098 62.908 63.100 -0.156 0.000 0.776 120 P CB 0.445 32.081 31.700 -0.106 0.000 0.881 121 K N 0.806 121.231 120.400 0.042 0.000 2.442 121 K HA -0.128 4.192 4.320 0.000 0.000 0.198 121 K C 1.508 178.168 176.600 0.099 0.000 1.044 121 K CA 1.615 57.987 56.287 0.143 0.000 0.948 121 K CB -0.563 31.986 32.500 0.083 0.000 0.762 121 K HN 0.401 nan 8.250 nan 0.000 0.472 122 S N 1.192 116.915 115.700 0.038 0.000 2.442 122 S HA -0.062 4.409 4.470 0.000 0.000 0.236 122 S C 1.539 176.183 174.600 0.073 0.000 1.007 122 S CA 0.504 58.718 58.200 0.022 0.000 0.965 122 S CB -0.059 63.147 63.200 0.009 0.000 0.773 122 S HN 0.209 nan 8.310 nan 0.000 0.504 123 K N 0.975 121.446 120.400 0.118 0.000 2.525 123 K HA 0.311 4.631 4.320 0.000 0.000 0.192 123 K C 0.333 177.118 176.600 0.307 0.000 1.029 123 K CA -0.020 56.386 56.287 0.199 0.000 1.029 123 K CB -0.400 32.196 32.500 0.160 0.000 0.814 123 K HN 0.548 nan 8.250 nan 0.000 0.503 124 I N 2.204 122.928 120.570 0.257 0.000 2.452 124 I HA -0.057 4.113 4.170 0.000 0.000 0.287 124 I C 1.574 177.739 176.117 0.081 0.000 1.079 124 I CA 0.079 61.471 61.300 0.154 0.000 1.387 124 I CB 1.156 39.208 38.000 0.086 0.000 1.404 124 I HN 0.089 nan 8.210 nan 0.000 0.522 125 T N 1.159 115.773 114.554 0.101 0.000 3.015 125 T HA 0.161 4.511 4.350 0.000 0.000 0.250 125 T C 0.429 175.012 174.700 -0.195 0.000 1.057 125 T CA 0.290 62.407 62.100 0.028 0.000 1.066 125 T CB 0.043 68.987 68.868 0.128 0.000 0.959 125 T HN 0.548 nan 8.240 nan 0.000 0.488 126 H N -0.213 118.852 119.070 -0.010 0.000 2.895 126 H HA 0.780 5.336 4.556 0.000 0.000 0.373 126 H C -1.617 173.680 175.328 -0.052 0.000 1.174 126 H CA -1.057 54.976 56.048 -0.025 0.000 1.144 126 H CB 2.014 31.756 29.762 -0.034 0.000 1.793 126 H HN 0.183 nan 8.280 nan 0.000 0.551 127 L N 2.244 123.506 121.223 0.066 0.000 2.476 127 L HA 0.554 4.894 4.340 0.000 0.000 0.269 127 L C -1.769 175.091 176.870 -0.016 0.000 0.965 127 L CA -0.236 54.604 54.840 0.001 0.000 0.845 127 L CB 1.055 43.102 42.059 -0.019 0.000 1.259 127 L HN 0.635 nan 8.230 nan 0.000 0.403 128 I N 5.806 126.344 120.570 -0.053 0.000 2.362 128 I HA 0.524 4.694 4.170 0.000 0.000 0.289 128 I C -0.823 175.224 176.117 -0.117 0.000 0.994 128 I CA -0.834 60.407 61.300 -0.098 0.000 1.158 128 I CB 1.854 39.783 38.000 -0.118 0.000 1.315 128 I HN 0.276 nan 8.210 nan 0.000 0.451 129 V N 5.906 125.732 119.914 -0.146 0.000 2.444 129 V HA 0.331 4.452 4.120 0.000 0.000 0.294 129 V C -0.497 175.445 176.094 -0.254 0.000 1.022 129 V CA -0.565 61.663 62.300 -0.119 0.000 0.850 129 V CB 1.827 33.652 31.823 0.003 0.000 0.992 129 V HN 0.893 nan 8.190 nan 0.000 0.426 130 C N 4.687 123.872 119.300 -0.192 0.000 2.417 130 C HA 0.909 5.369 4.460 0.000 0.000 0.324 130 C C 0.005 174.960 174.990 -0.059 0.000 1.240 130 C CA -0.003 58.870 59.018 -0.242 0.000 1.632 130 C CB 0.941 28.523 27.740 -0.262 0.000 2.241 130 C HN 0.960 nan 8.230 nan 0.000 0.499 131 S N 2.725 118.456 115.700 0.053 0.000 2.537 131 S HA 0.412 4.882 4.470 0.000 0.000 0.270 131 S C 0.766 175.439 174.600 0.121 0.000 1.142 131 S CA -0.065 58.201 58.200 0.109 0.000 0.870 131 S CB 1.782 65.091 63.200 0.182 0.000 1.112 131 S HN 0.859 nan 8.310 nan 0.000 0.466 132 T N 2.241 116.802 114.554 0.013 0.000 2.737 132 T HA -0.007 4.343 4.350 0.000 0.000 0.269 132 T C 0.964 175.700 174.700 0.059 0.000 1.040 132 T CA 2.067 64.159 62.100 -0.014 0.000 1.142 132 T CB -0.456 68.363 68.868 -0.081 0.000 0.861 132 T HN 0.956 nan 8.240 nan 0.000 0.456 133 T N -2.084 112.505 114.554 0.059 0.000 2.787 133 T HA 0.587 4.937 4.350 0.000 0.000 0.297 133 T C -1.051 173.585 174.700 -0.107 0.000 1.221 133 T CA -0.836 61.272 62.100 0.014 0.000 1.006 133 T CB 2.450 71.305 68.868 -0.021 0.000 1.328 133 T HN -0.097 nan 8.240 nan 0.000 0.509 134 T N 1.488 115.857 114.554 -0.307 0.000 2.916 134 T HA 0.605 4.955 4.350 0.000 0.000 0.298 134 T C -1.841 172.683 174.700 -0.294 0.000 1.031 134 T CA -1.564 60.247 62.100 -0.482 0.000 0.993 134 T CB 1.734 69.851 68.868 -1.251 0.000 1.045 134 T HN 0.572 nan 8.240 nan 0.000 0.454 135 P HA 0.154 nan 4.420 nan 0.000 0.220 135 P C -0.201 177.028 177.300 -0.119 0.000 1.152 135 P CA 0.874 63.897 63.100 -0.128 0.000 0.812 135 P CB 0.509 32.155 31.700 -0.091 0.000 0.792 136 D N -0.838 119.478 120.400 -0.140 0.000 2.837 136 D HA 0.466 5.106 4.640 0.000 0.000 0.294 136 D C -0.582 175.645 176.300 -0.122 0.000 1.158 136 D CA -0.508 53.427 54.000 -0.108 0.000 1.073 136 D CB 0.960 41.715 40.800 -0.076 0.000 1.419 136 D HN -0.150 nan 8.370 nan 0.000 0.584 137 L N 0.944 122.109 121.223 -0.096 0.000 2.376 137 L HA 0.388 4.729 4.340 0.000 0.000 0.275 137 L C -2.356 174.435 176.870 -0.131 0.000 0.987 137 L CA -1.221 53.560 54.840 -0.098 0.000 0.828 137 L CB 1.306 43.320 42.059 -0.075 0.000 1.249 137 L HN 0.108 nan 8.230 nan 0.000 0.409 138 P HA 0.271 nan 4.420 nan 0.000 0.268 138 P C 0.209 177.480 177.300 -0.049 0.000 1.208 138 P CA -0.350 62.649 63.100 -0.168 0.000 0.777 138 P CB 0.524 31.952 31.700 -0.452 0.000 0.875 139 G N 0.175 108.984 108.800 0.016 0.000 2.651 139 G HA2 0.318 4.278 3.960 0.000 0.000 0.260 139 G HA3 0.318 4.278 3.960 0.000 0.000 0.260 139 G C 1.049 176.003 174.900 0.089 0.000 1.216 139 G CA -0.085 44.990 45.100 -0.042 0.000 0.913 139 G HN 0.552 nan 8.290 nan 0.000 0.535 140 A N -0.055 122.790 122.820 0.043 0.000 2.076 140 A HA -0.119 4.201 4.320 0.000 0.000 0.220 140 A C 2.037 179.736 177.584 0.192 0.000 1.160 140 A CA 2.155 54.271 52.037 0.131 0.000 0.653 140 A CB -0.488 18.588 19.000 0.126 0.000 0.801 140 A HN 0.765 nan 8.150 nan 0.000 0.455 141 D N -1.203 119.364 120.400 0.279 0.000 2.149 141 D HA -0.270 4.370 4.640 0.000 0.000 0.198 141 D C 1.785 178.160 176.300 0.125 0.000 0.990 141 D CA 1.713 55.811 54.000 0.165 0.000 0.839 141 D CB -0.740 40.149 40.800 0.148 0.000 0.948 141 D HN 0.632 nan 8.370 nan 0.000 0.460 142 Y N 1.455 121.787 120.300 0.053 0.000 2.163 142 Y HA -0.183 4.367 4.550 0.000 0.000 0.288 142 Y C 2.544 178.450 175.900 0.009 0.000 1.136 142 Y CA 1.703 59.816 58.100 0.022 0.000 1.147 142 Y CB -0.185 38.287 38.460 0.019 0.000 0.987 142 Y HN -0.193 nan 8.280 nan 0.000 0.509 143 Q N 0.422 120.243 119.800 0.036 0.000 2.084 143 Q HA -0.187 4.153 4.340 0.000 0.000 0.202 143 Q C 2.494 178.431 176.000 -0.106 0.000 0.978 143 Q CA 1.556 57.325 55.803 -0.056 0.000 0.844 143 Q CB -0.664 28.104 28.738 0.050 0.000 0.898 143 Q HN 0.573 nan 8.270 nan 0.000 0.426 144 L N 0.330 121.522 121.223 -0.052 0.000 2.083 144 L HA -0.180 4.160 4.340 0.000 0.000 0.209 144 L C 2.111 178.923 176.870 -0.096 0.000 1.083 144 L CA 1.313 56.121 54.840 -0.053 0.000 0.752 144 L CB -0.362 41.686 42.059 -0.019 0.000 0.899 144 L HN 0.255 nan 8.230 nan 0.000 0.433 145 T N -0.484 113.988 114.554 -0.136 0.000 2.708 145 T HA -0.154 4.196 4.350 0.000 0.000 0.266 145 T C 1.888 176.463 174.700 -0.208 0.000 1.037 145 T CA 1.058 63.059 62.100 -0.165 0.000 1.146 145 T CB 0.038 68.798 68.868 -0.180 0.000 0.865 145 T HN 0.180 nan 8.240 nan 0.000 0.435 146 K N 1.350 121.565 120.400 -0.309 0.000 2.002 146 K HA 0.099 4.419 4.320 0.000 0.000 0.209 146 K C 2.313 178.824 176.600 -0.149 0.000 1.048 146 K CA 0.986 57.114 56.287 -0.265 0.000 0.930 146 K CB -1.080 31.213 32.500 -0.345 0.000 0.714 146 K HN 0.341 nan 8.250 nan 0.000 0.438 147 L N 0.637 121.787 121.223 -0.122 0.000 2.079 147 L HA -0.144 4.197 4.340 0.000 0.000 0.210 147 L C 2.369 179.203 176.870 -0.060 0.000 1.081 147 L CA 0.972 55.768 54.840 -0.073 0.000 0.752 147 L CB -0.357 41.670 42.059 -0.053 0.000 0.896 147 L HN 0.085 nan 8.230 nan 0.000 0.433 148 L N -0.661 120.522 121.223 -0.066 0.000 2.492 148 L HA 0.077 4.417 4.340 0.000 0.000 0.223 148 L C 1.328 178.166 176.870 -0.052 0.000 1.132 148 L CA 0.527 55.338 54.840 -0.049 0.000 0.850 148 L CB -0.349 41.684 42.059 -0.043 0.000 0.966 148 L HN 0.496 nan 8.230 nan 0.000 0.454 149 G N 0.841 109.597 108.800 -0.073 0.000 2.198 149 G HA2 -0.268 3.692 3.960 0.000 0.000 0.257 149 G HA3 -0.268 3.692 3.960 0.000 0.000 0.257 149 G C 0.177 175.028 174.900 -0.082 0.000 1.042 149 G CA -0.136 44.920 45.100 -0.073 0.000 0.791 149 G HN 0.210 nan 8.290 nan 0.000 0.502 150 L N -0.094 121.069 121.223 -0.099 0.000 2.472 150 L HA 0.360 4.700 4.340 0.000 0.000 0.260 150 L C 1.664 178.427 176.870 -0.178 0.000 1.209 150 L CA -0.852 53.919 54.840 -0.116 0.000 0.817 150 L CB 0.280 42.274 42.059 -0.108 0.000 1.106 150 L HN 0.198 nan 8.230 nan 0.000 0.479 151 R N 2.224 122.565 120.500 -0.264 0.000 2.698 151 R HA 0.028 4.368 4.340 0.000 0.000 0.266 151 R C -1.568 174.472 176.300 -0.434 0.000 1.026 151 R CA -1.084 54.736 56.100 -0.467 0.000 1.102 151 R CB -0.040 29.700 30.300 -0.932 0.000 0.978 151 R HN 0.448 nan 8.270 nan 0.000 0.436 152 P HA -0.107 nan 4.420 nan 0.000 0.233 152 P C 0.266 177.518 177.300 -0.081 0.000 1.167 152 P CA 1.265 64.275 63.100 -0.149 0.000 0.770 152 P CB 0.011 31.694 31.700 -0.029 0.000 0.837 153 Y N -1.784 118.506 120.300 -0.016 0.000 2.571 153 Y HA 0.422 4.972 4.550 0.000 0.000 0.275 153 Y C 0.718 176.584 175.900 -0.057 0.000 1.179 153 Y CA -1.486 56.598 58.100 -0.028 0.000 1.242 153 Y CB -1.065 37.379 38.460 -0.027 0.000 1.126 153 Y HN -0.307 nan 8.280 nan 0.000 0.524 154 V N 2.706 122.539 119.914 -0.136 0.000 2.637 154 V HA 0.114 4.234 4.120 0.000 0.000 0.296 154 V C 0.039 176.086 176.094 -0.078 0.000 1.046 154 V CA -0.767 61.464 62.300 -0.116 0.000 1.066 154 V CB 0.610 32.356 31.823 -0.128 0.000 0.968 154 V HN 0.428 nan 8.190 nan 0.000 0.483 155 K N 7.209 127.515 120.400 -0.157 0.000 2.316 155 K HA 0.419 4.739 4.320 0.000 0.000 0.289 155 K C -0.243 176.344 176.600 -0.022 0.000 1.070 155 K CA -0.119 56.105 56.287 -0.105 0.000 0.928 155 K CB 0.854 33.228 32.500 -0.210 0.000 1.039 155 K HN 0.674 nan 8.250 nan 0.000 0.480 156 R N 1.146 121.654 120.500 0.013 0.000 2.643 156 R HA 0.575 4.915 4.340 0.000 0.000 0.272 156 R C -0.966 175.349 176.300 0.025 0.000 0.995 156 R CA -0.931 55.184 56.100 0.026 0.000 1.032 156 R CB 1.849 32.177 30.300 0.047 0.000 1.126 156 R HN 0.312 nan 8.270 nan 0.000 0.505 157 V N 0.798 120.708 119.914 -0.007 0.000 2.653 157 V HA 0.574 4.694 4.120 0.000 0.000 0.298 157 V C -0.875 175.134 176.094 -0.142 0.000 1.097 157 V CA -0.369 61.903 62.300 -0.048 0.000 0.908 157 V CB 1.787 33.578 31.823 -0.053 0.000 1.024 157 V HN 0.865 nan 8.190 nan 0.000 0.435 158 G N 4.804 113.496 108.800 -0.180 0.000 2.332 158 G HA2 0.577 4.537 3.960 0.000 0.000 0.310 158 G HA3 0.577 4.537 3.960 0.000 0.000 0.310 158 G C -0.879 173.486 174.900 -0.892 0.000 1.123 158 G CA -0.470 44.289 45.100 -0.569 0.000 0.873 158 G HN 0.999 nan 8.290 nan 0.000 0.460 159 V N 3.286 122.486 119.914 -1.190 0.000 2.266 159 V HA 0.394 4.514 4.120 0.000 0.000 0.271 159 V C -0.952 174.633 176.094 -0.849 0.000 1.032 159 V CA -0.567 61.194 62.300 -0.898 0.000 0.806 159 V CB -0.330 31.059 31.823 -0.724 0.000 1.052 159 V HN 0.504 nan 8.190 nan 0.000 0.449 160 F N 1.347 121.308 119.950 0.018 0.000 2.522 160 F HA 0.529 5.056 4.527 0.000 0.000 0.324 160 F C 0.969 176.883 175.800 0.189 0.000 1.077 160 F CA -1.348 56.693 58.000 0.069 0.000 0.944 160 F CB 1.569 40.589 39.000 0.034 0.000 1.175 160 F HN 0.394 nan 8.300 nan 0.000 0.468 161 Q N 0.556 120.516 119.800 0.267 0.000 2.481 161 Q HA -0.251 4.089 4.340 0.000 0.000 0.272 161 Q C 0.797 176.820 176.000 0.038 0.000 1.157 161 Q CA 0.759 56.636 55.803 0.122 0.000 0.935 161 Q CB -1.149 27.651 28.738 0.104 0.000 1.338 161 Q HN 0.805 nan 8.270 nan 0.000 0.494 162 H N -1.781 117.197 119.070 -0.154 0.000 2.388 162 H HA 0.248 4.804 4.556 0.000 0.000 0.304 162 H C 1.434 176.401 175.328 -0.602 0.000 1.049 162 H CA 1.026 56.888 56.048 -0.311 0.000 1.371 162 H CB 0.817 30.332 29.762 -0.411 0.000 1.436 162 H HN 0.506 nan 8.280 nan 0.000 0.544 163 G N -0.533 108.006 108.800 -0.436 0.000 2.362 163 G HA2 -0.214 3.747 3.960 0.000 0.000 0.517 163 G HA3 -0.214 3.747 3.960 0.000 0.000 0.517 163 G C 0.712 175.272 174.900 -0.567 0.000 1.256 163 G CA -0.261 44.564 45.100 -0.458 0.000 1.027 163 G HN 0.319 nan 8.290 nan 0.000 0.491 164 C N 0.433 119.476 119.300 -0.429 0.000 2.409 164 C HA 0.042 4.502 4.460 0.000 0.000 0.284 164 C C 2.499 177.173 174.990 -0.526 0.000 1.354 164 C CA 1.953 60.681 59.018 -0.484 0.000 1.787 164 C CB -2.101 25.391 27.740 -0.412 0.000 1.900 164 C HN 0.649 nan 8.230 nan 0.000 0.520 165 F N 0.974 120.784 119.950 -0.233 0.000 2.789 165 F HA 0.425 4.952 4.527 0.000 0.000 0.300 165 F C 1.916 177.626 175.800 -0.150 0.000 1.132 165 F CA 0.239 58.124 58.000 -0.190 0.000 1.404 165 F CB -1.102 37.861 39.000 -0.061 0.000 1.114 165 F HN 0.007 nan 8.300 nan 0.000 0.584 166 A N 1.329 123.874 122.820 -0.459 0.000 2.178 166 A HA 0.086 4.406 4.320 0.000 0.000 0.218 166 A C 2.410 179.899 177.584 -0.158 0.000 1.157 166 A CA 1.248 53.113 52.037 -0.287 0.000 0.689 166 A CB -1.624 17.129 19.000 -0.411 0.000 0.787 166 A HN 0.533 nan 8.150 nan 0.000 0.465 167 G N -0.348 108.370 108.800 -0.137 0.000 2.408 167 G HA2 0.054 4.015 3.960 0.000 0.000 0.217 167 G HA3 0.054 4.015 3.960 0.000 0.000 0.217 167 G C 1.461 176.316 174.900 -0.074 0.000 1.150 167 G CA 1.084 46.127 45.100 -0.095 0.000 0.776 167 G HN 0.618 nan 8.290 nan 0.000 0.542 168 G N 0.394 109.168 108.800 -0.044 0.000 2.402 168 G HA2 -0.117 3.843 3.960 0.000 0.000 0.216 168 G HA3 -0.117 3.843 3.960 0.000 0.000 0.216 168 G C 1.852 176.729 174.900 -0.038 0.000 1.162 168 G CA 1.714 46.787 45.100 -0.045 0.000 0.777 168 G HN 0.366 nan 8.290 nan 0.000 0.539 169 T N 1.371 115.939 114.554 0.023 0.000 2.684 169 T HA -0.184 4.166 4.350 0.000 0.000 0.267 169 T C 2.681 177.325 174.700 -0.093 0.000 1.036 169 T CA 2.025 64.126 62.100 0.001 0.000 1.148 169 T CB -0.582 68.322 68.868 0.060 0.000 0.863 169 T HN 0.347 nan 8.240 nan 0.000 0.436 170 V N 0.304 120.142 119.914 -0.126 0.000 2.515 170 V HA -0.027 4.093 4.120 0.000 0.000 0.250 170 V C 2.298 178.320 176.094 -0.119 0.000 1.058 170 V CA 1.308 63.522 62.300 -0.143 0.000 1.064 170 V CB -1.208 30.525 31.823 -0.151 0.000 0.675 170 V HN 0.412 nan 8.190 nan 0.000 0.461 171 L N 0.066 121.226 121.223 -0.106 0.000 2.056 171 L HA -0.087 4.253 4.340 0.000 0.000 0.207 171 L C 3.000 179.803 176.870 -0.111 0.000 1.078 171 L CA 2.251 57.029 54.840 -0.103 0.000 0.749 171 L CB -0.620 41.379 42.059 -0.100 0.000 0.901 171 L HN 0.309 nan 8.230 nan 0.000 0.433 172 R N 0.512 120.942 120.500 -0.118 0.000 2.096 172 R HA -0.166 4.174 4.340 0.000 0.000 0.235 172 R C 2.245 178.471 176.300 -0.123 0.000 1.127 172 R CA 1.372 57.392 56.100 -0.134 0.000 0.968 172 R CB -0.172 30.045 30.300 -0.138 0.000 0.861 172 R HN 0.291 nan 8.270 nan 0.000 0.440 173 L N -0.052 121.101 121.223 -0.115 0.000 2.044 173 L HA -0.017 4.323 4.340 0.000 0.000 0.205 173 L C 2.706 179.503 176.870 -0.122 0.000 1.075 173 L CA 1.127 55.899 54.840 -0.113 0.000 0.747 173 L CB -0.520 41.469 42.059 -0.117 0.000 0.903 173 L HN 0.309 nan 8.230 nan 0.000 0.435 174 A N 0.107 122.852 122.820 -0.125 0.000 1.940 174 A HA -0.268 4.052 4.320 0.000 0.000 0.219 174 A C 2.378 179.882 177.584 -0.133 0.000 1.176 174 A CA 2.018 53.973 52.037 -0.137 0.000 0.631 174 A CB -0.474 18.451 19.000 -0.124 0.000 0.814 174 A HN 0.353 nan 8.150 nan 0.000 0.446 175 K N -0.515 119.817 120.400 -0.113 0.000 2.026 175 K HA -0.212 4.108 4.320 0.000 0.000 0.208 175 K C 1.315 177.856 176.600 -0.099 0.000 1.048 175 K CA 1.810 58.040 56.287 -0.096 0.000 0.929 175 K CB -0.223 32.223 32.500 -0.090 0.000 0.713 175 K HN 0.372 nan 8.250 nan 0.000 0.439 176 D N 0.843 121.179 120.400 -0.107 0.000 2.117 176 D HA -0.120 4.521 4.640 0.000 0.000 0.198 176 D C 2.024 178.253 176.300 -0.118 0.000 0.982 176 D CA 0.845 54.786 54.000 -0.097 0.000 0.828 176 D CB -0.064 40.682 40.800 -0.089 0.000 0.967 176 D HN 0.220 nan 8.370 nan 0.000 0.464 177 L N 0.617 121.740 121.223 -0.167 0.000 2.083 177 L HA -0.124 4.216 4.340 0.000 0.000 0.209 177 L C 2.485 179.174 176.870 -0.302 0.000 1.083 177 L CA 1.213 55.886 54.840 -0.278 0.000 0.752 177 L CB -0.767 41.042 42.059 -0.418 0.000 0.899 177 L HN -0.016 nan 8.230 nan 0.000 0.433 178 A N 0.140 122.827 122.820 -0.223 0.000 1.872 178 A HA -0.184 4.136 4.320 0.000 0.000 0.214 178 A C 2.160 179.691 177.584 -0.088 0.000 1.187 178 A CA 1.322 53.266 52.037 -0.155 0.000 0.614 178 A CB -0.421 18.508 19.000 -0.118 0.000 0.826 178 A HN 0.382 nan 8.150 nan 0.000 0.442 179 E N -0.718 119.438 120.200 -0.073 0.000 2.204 179 E HA -0.156 4.194 4.350 0.000 0.000 0.194 179 E C 1.322 177.903 176.600 -0.032 0.000 0.989 179 E CA 1.075 57.451 56.400 -0.040 0.000 0.824 179 E CB -0.083 29.596 29.700 -0.034 0.000 0.756 179 E HN 0.613 nan 8.360 nan 0.000 0.477 180 N N 0.300 118.973 118.700 -0.045 0.000 2.280 180 N HA 0.011 4.752 4.740 0.000 0.000 0.192 180 N C -1.026 174.479 175.510 -0.008 0.000 1.109 180 N CA 0.100 53.135 53.050 -0.025 0.000 0.855 180 N CB 0.512 38.982 38.487 -0.028 0.000 0.974 180 N HN -0.033 nan 8.380 nan 0.000 0.482 181 N N 0.809 119.504 118.700 -0.009 0.000 2.519 181 N HA 0.031 4.771 4.740 0.000 0.000 0.286 181 N C -1.420 174.112 175.510 0.037 0.000 1.079 181 N CA -0.478 52.590 53.050 0.030 0.000 0.878 181 N CB 1.746 40.278 38.487 0.075 0.000 1.375 181 N HN 0.064 nan 8.380 nan 0.000 0.514 182 K N 0.722 121.145 120.400 0.038 0.000 2.484 182 K HA 0.040 4.361 4.320 0.000 0.000 0.280 182 K C 1.075 177.710 176.600 0.058 0.000 1.013 182 K CA 1.281 57.592 56.287 0.039 0.000 1.029 182 K CB 0.200 32.719 32.500 0.032 0.000 0.902 182 K HN 0.831 nan 8.250 nan 0.000 0.481 183 G N 2.279 111.115 108.800 0.061 0.000 2.234 183 G HA2 -0.340 3.620 3.960 0.000 0.000 0.260 183 G HA3 -0.340 3.620 3.960 0.000 0.000 0.260 183 G C 0.248 175.214 174.900 0.109 0.000 0.987 183 G CA 0.395 45.545 45.100 0.082 0.000 0.625 183 G HN 0.962 nan 8.290 nan 0.000 0.532 184 A N 0.514 123.397 122.820 0.104 0.000 2.546 184 A HA 0.544 4.864 4.320 0.000 0.000 0.243 184 A C 0.697 178.335 177.584 0.089 0.000 1.063 184 A CA 0.598 52.717 52.037 0.138 0.000 0.757 184 A CB 0.191 19.229 19.000 0.063 0.000 0.991 184 A HN 0.390 nan 8.150 nan 0.000 0.503 185 R N 2.336 122.913 120.500 0.128 0.000 2.435 185 R HA 0.401 4.741 4.340 0.000 0.000 0.308 185 R C -1.449 174.836 176.300 -0.025 0.000 0.975 185 R CA -0.507 55.603 56.100 0.016 0.000 0.867 185 R CB 1.421 31.789 30.300 0.113 0.000 1.171 185 R HN 0.461 nan 8.270 nan 0.000 0.470 186 V N 4.658 124.500 119.914 -0.119 0.000 2.370 186 V HA 0.280 4.400 4.120 0.000 0.000 0.279 186 V C 0.064 176.053 176.094 -0.175 0.000 1.029 186 V CA -0.935 61.304 62.300 -0.102 0.000 0.870 186 V CB 1.498 33.241 31.823 -0.132 0.000 0.984 186 V HN 0.441 nan 8.190 nan 0.000 0.451 187 L N 7.504 128.648 121.223 -0.131 0.000 2.260 187 L HA 0.551 4.891 4.340 0.000 0.000 0.289 187 L C -0.268 176.536 176.870 -0.111 0.000 1.057 187 L CA 0.333 55.084 54.840 -0.149 0.000 0.811 187 L CB 1.233 43.226 42.059 -0.109 0.000 1.184 187 L HN 0.443 nan 8.230 nan 0.000 0.429 188 V N 6.092 125.932 119.914 -0.123 0.000 2.435 188 V HA 0.601 4.721 4.120 0.000 0.000 0.290 188 V C -0.416 175.621 176.094 -0.095 0.000 1.030 188 V CA -0.581 61.654 62.300 -0.108 0.000 0.881 188 V CB 1.765 33.521 31.823 -0.112 0.000 0.983 188 V HN 0.529 nan 8.190 nan 0.000 0.445 189 V N 3.842 123.705 119.914 -0.085 0.000 2.569 189 V HA 0.378 4.498 4.120 0.000 0.000 0.301 189 V C -0.507 175.550 176.094 -0.062 0.000 1.044 189 V CA -0.461 61.800 62.300 -0.066 0.000 0.874 189 V CB 1.825 33.619 31.823 -0.049 0.000 1.002 189 V HN 0.949 nan 8.190 nan 0.000 0.424 190 C N 3.332 122.605 119.300 -0.045 0.000 2.322 190 C HA 0.786 5.246 4.460 0.000 0.000 0.324 190 C C 0.526 175.514 174.990 -0.003 0.000 1.284 190 C CA -0.375 58.618 59.018 -0.041 0.000 1.606 190 C CB 1.006 28.721 27.740 -0.043 0.000 2.251 190 C HN 0.879 nan 8.230 nan 0.000 0.502 191 S N 3.175 118.874 115.700 -0.002 0.000 2.733 191 S HA 0.523 4.993 4.470 0.000 0.000 0.294 191 S C -1.203 173.396 174.600 -0.001 0.000 1.149 191 S CA -0.355 57.852 58.200 0.012 0.000 1.034 191 S CB 0.471 63.679 63.200 0.013 0.000 1.015 191 S HN 0.760 nan 8.310 nan 0.000 0.486 192 E N 3.112 123.308 120.200 -0.008 0.000 2.224 192 E HA 0.485 4.835 4.350 0.000 0.000 0.265 192 E C -1.237 175.358 176.600 -0.008 0.000 0.878 192 E CA -0.721 55.662 56.400 -0.028 0.000 0.759 192 E CB 2.119 31.779 29.700 -0.068 0.000 1.164 192 E HN 0.408 nan 8.360 nan 0.000 0.414 193 V N 2.051 121.960 119.914 -0.009 0.000 2.483 193 V HA 0.120 4.240 4.120 0.000 0.000 0.297 193 V C 1.231 177.360 176.094 0.059 0.000 1.027 193 V CA -0.648 61.664 62.300 0.020 0.000 0.855 193 V CB 1.624 33.409 31.823 -0.063 0.000 0.995 193 V HN 0.853 nan 8.190 nan 0.000 0.424 194 T N 0.633 115.269 114.554 0.136 0.000 3.139 194 T HA -0.066 4.284 4.350 0.000 0.000 0.267 194 T C 1.613 176.465 174.700 0.253 0.000 1.164 194 T CA 0.957 63.184 62.100 0.212 0.000 1.075 194 T CB -0.039 69.009 68.868 0.300 0.000 0.904 194 T HN 0.792 nan 8.240 nan 0.000 0.540 195 A N 0.663 123.599 122.820 0.194 0.000 2.121 195 A HA 0.140 4.460 4.320 0.000 0.000 0.218 195 A C 2.416 180.096 177.584 0.159 0.000 1.154 195 A CA 0.999 53.153 52.037 0.195 0.000 0.679 195 A CB -0.764 18.319 19.000 0.138 0.000 0.795 195 A HN 0.472 nan 8.150 nan 0.000 0.458 196 V N 0.094 120.081 119.914 0.121 0.000 2.788 196 V HA -0.084 4.036 4.120 0.000 0.000 0.251 196 V C 2.392 178.565 176.094 0.133 0.000 1.068 196 V CA 2.574 64.930 62.300 0.093 0.000 1.090 196 V CB -0.179 31.670 31.823 0.042 0.000 0.710 196 V HN 0.792 nan 8.190 nan 0.000 0.467 197 T N -3.587 111.083 114.554 0.195 0.000 2.971 197 T HA 0.189 4.539 4.350 0.000 0.000 0.252 197 T C 0.513 175.369 174.700 0.259 0.000 1.022 197 T CA -0.239 62.000 62.100 0.232 0.000 0.980 197 T CB -0.319 68.743 68.868 0.322 0.000 1.044 197 T HN 0.253 nan 8.240 nan 0.000 0.501 198 F N 4.720 124.774 119.950 0.174 0.000 2.578 198 F HA 0.432 4.959 4.527 0.000 0.000 0.376 198 F C 0.551 176.438 175.800 0.145 0.000 1.085 198 F CA -0.605 57.507 58.000 0.186 0.000 1.260 198 F CB 0.416 39.542 39.000 0.210 0.000 1.095 198 F HN 0.387 nan 8.300 nan 0.000 0.573 199 R N 4.072 124.320 120.500 -0.421 0.000 2.690 199 R HA 0.578 4.918 4.340 0.000 0.000 0.269 199 R C -0.493 175.620 176.300 -0.311 0.000 1.037 199 R CA -0.803 55.195 56.100 -0.169 0.000 0.877 199 R CB 0.266 30.541 30.300 -0.043 0.000 1.255 199 R HN 0.842 nan 8.270 nan 0.000 0.467 200 G N 1.176 109.887 108.800 -0.149 0.000 2.750 200 G HA2 0.321 4.281 3.960 0.000 0.000 0.250 200 G HA3 0.321 4.281 3.960 0.000 0.000 0.250 200 G C -2.170 172.628 174.900 -0.170 0.000 1.230 200 G CA -0.816 44.132 45.100 -0.253 0.000 0.883 200 G HN 0.582 nan 8.290 nan 0.000 0.573 201 P HA 0.399 nan 4.420 nan 0.000 0.290 201 P C -1.047 176.060 177.300 -0.323 0.000 1.283 201 P CA -0.487 62.419 63.100 -0.323 0.000 0.869 201 P CB 2.180 33.545 31.700 -0.558 0.000 1.100 202 S N 0.707 116.198 115.700 -0.348 0.000 2.668 202 S HA 0.277 4.747 4.470 0.000 0.000 0.277 202 S C 0.389 174.871 174.600 -0.198 0.000 1.170 202 S CA -0.617 57.365 58.200 -0.363 0.000 0.994 202 S CB 0.333 63.047 63.200 -0.811 0.000 1.051 202 S HN 0.448 nan 8.310 nan 0.000 0.484 203 D N 3.294 123.625 120.400 -0.116 0.000 2.392 203 D HA -0.013 4.627 4.640 0.000 0.000 0.228 203 D C 0.996 177.237 176.300 -0.099 0.000 1.003 203 D CA 0.681 54.642 54.000 -0.065 0.000 0.917 203 D CB -0.294 40.489 40.800 -0.027 0.000 0.890 203 D HN 0.463 nan 8.370 nan 0.000 0.532 204 T N -1.288 113.175 114.554 -0.151 0.000 3.040 204 T HA 0.060 4.410 4.350 0.000 0.000 0.250 204 T C -0.325 174.016 174.700 -0.599 0.000 1.058 204 T CA 0.044 61.954 62.100 -0.316 0.000 0.988 204 T CB -0.029 68.645 68.868 -0.325 0.000 0.993 204 T HN 0.351 nan 8.240 nan 0.000 0.519 205 H N 0.693 119.664 119.070 -0.165 0.000 2.597 205 H HA 0.349 4.905 4.556 0.000 0.000 0.225 205 H C 0.631 175.894 175.328 -0.109 0.000 1.422 205 H CA -0.595 55.391 56.048 -0.103 0.000 1.335 205 H CB -0.010 29.698 29.762 -0.090 0.000 1.783 205 H HN -0.062 nan 8.280 nan 0.000 0.513 206 L N 0.872 122.089 121.223 -0.010 0.000 2.191 206 L HA -0.143 4.197 4.340 0.000 0.000 0.212 206 L C 1.749 178.612 176.870 -0.013 0.000 1.103 206 L CA 1.578 56.418 54.840 -0.001 0.000 0.769 206 L CB -0.722 41.341 42.059 0.005 0.000 0.908 206 L HN 0.629 nan 8.230 nan 0.000 0.438 207 D N -1.558 118.817 120.400 -0.041 0.000 2.178 207 D HA -0.179 4.461 4.640 0.000 0.000 0.202 207 D C 2.155 178.322 176.300 -0.221 0.000 0.974 207 D CA 1.303 55.225 54.000 -0.130 0.000 0.841 207 D CB -0.277 40.432 40.800 -0.151 0.000 0.953 207 D HN 0.194 nan 8.370 nan 0.000 0.478 208 S N -0.965 114.651 115.700 -0.140 0.000 2.436 208 S HA -0.016 4.455 4.470 0.000 0.000 0.228 208 S C 1.769 176.351 174.600 -0.030 0.000 1.014 208 S CA 0.071 58.214 58.200 -0.095 0.000 0.950 208 S CB -0.382 62.817 63.200 -0.002 0.000 0.784 208 S HN 0.194 nan 8.310 nan 0.000 0.504 209 L N 1.481 122.690 121.223 -0.024 0.000 2.072 209 L HA 0.156 4.496 4.340 0.000 0.000 0.205 209 L C 2.449 179.357 176.870 0.064 0.000 1.079 209 L CA 1.451 56.286 54.840 -0.007 0.000 0.752 209 L CB -0.808 41.276 42.059 0.041 0.000 0.906 209 L HN 0.289 nan 8.230 nan 0.000 0.436 210 V N -0.338 119.607 119.914 0.051 0.000 2.720 210 V HA -0.152 3.968 4.120 0.000 0.000 0.256 210 V C 2.289 178.339 176.094 -0.074 0.000 1.082 210 V CA 1.691 64.020 62.300 0.048 0.000 1.101 210 V CB -0.684 31.163 31.823 0.041 0.000 0.693 210 V HN 0.601 nan 8.190 nan 0.000 0.479 211 G N -1.095 107.611 108.800 -0.156 0.000 2.408 211 G HA2 -0.221 3.739 3.960 0.000 0.000 0.217 211 G HA3 -0.221 3.739 3.960 0.000 0.000 0.217 211 G C 1.377 175.864 174.900 -0.688 0.000 1.150 211 G CA 0.638 45.288 45.100 -0.750 0.000 0.776 211 G HN 0.529 nan 8.290 nan 0.000 0.542 212 Q N 0.427 120.078 119.800 -0.247 0.000 2.291 212 Q HA 0.104 4.444 4.340 0.000 0.000 0.205 212 Q C 2.609 178.680 176.000 0.118 0.000 0.970 212 Q CA 1.139 56.863 55.803 -0.132 0.000 0.876 212 Q CB -0.369 28.119 28.738 -0.418 0.000 0.935 212 Q HN 0.498 nan 8.270 nan 0.000 0.455 213 A N -0.345 122.564 122.820 0.149 0.000 2.132 213 A HA 0.121 4.441 4.320 0.000 0.000 0.213 213 A C 1.917 179.458 177.584 -0.070 0.000 1.154 213 A CA 0.305 52.349 52.037 0.012 0.000 0.753 213 A CB 0.015 18.912 19.000 -0.172 0.000 0.826 213 A HN 0.262 nan 8.150 nan 0.000 0.469 214 L N -1.694 119.481 121.223 -0.080 0.000 2.362 214 L HA 0.264 4.604 4.340 0.000 0.000 0.204 214 L C -0.105 176.900 176.870 0.225 0.000 1.060 214 L CA -0.250 54.609 54.840 0.031 0.000 0.827 214 L CB -0.345 41.761 42.059 0.079 0.000 1.027 214 L HN 0.164 nan 8.230 nan 0.000 0.474 215 F N 1.772 121.732 119.950 0.017 0.000 2.543 215 F HA 0.440 4.968 4.527 0.000 0.000 0.375 215 F C 0.965 176.773 175.800 0.014 0.000 1.075 215 F CA -0.960 57.045 58.000 0.008 0.000 1.225 215 F CB -0.432 38.573 39.000 0.009 0.000 1.099 215 F HN -0.148 nan 8.300 nan 0.000 0.561 216 G N 2.050 110.964 108.800 0.191 0.000 2.714 216 G HA2 0.549 4.509 3.960 0.000 0.000 0.292 216 G HA3 0.549 4.509 3.960 0.000 0.000 0.292 216 G C -1.566 173.395 174.900 0.102 0.000 1.308 216 G CA -0.796 44.379 45.100 0.125 0.000 0.964 216 G HN 0.360 nan 8.290 nan 0.000 0.484 217 D N -1.006 119.472 120.400 0.130 0.000 2.198 217 D HA 0.713 5.353 4.640 0.000 0.000 0.247 217 D C 0.380 176.724 176.300 0.073 0.000 1.010 217 D CA 0.286 54.350 54.000 0.108 0.000 0.880 217 D CB 1.813 42.713 40.800 0.166 0.000 1.209 217 D HN 0.794 nan 8.370 nan 0.000 0.451 218 G N -1.006 107.812 108.800 0.030 0.000 2.411 218 G HA2 0.621 4.581 3.960 0.000 0.000 0.295 218 G HA3 0.621 4.581 3.960 0.000 0.000 0.295 218 G C -1.931 173.037 174.900 0.114 0.000 1.542 218 G CA -0.454 44.671 45.100 0.042 0.000 0.814 218 G HN 0.562 nan 8.290 nan 0.000 0.557 219 A N -0.716 122.242 122.820 0.230 0.000 2.449 219 A HA 1.075 5.395 4.320 0.000 0.000 0.302 219 A C -0.184 177.488 177.584 0.146 0.000 1.048 219 A CA 0.084 52.212 52.037 0.151 0.000 0.708 219 A CB 1.739 20.775 19.000 0.059 0.000 1.274 219 A HN 2.480 nan 8.150 nan 0.000 0.410 220 A N 0.553 123.411 122.820 0.064 0.000 2.449 220 A HA 0.936 5.256 4.320 0.000 0.000 0.302 220 A C -0.357 177.176 177.584 -0.086 0.000 1.048 220 A CA 0.057 52.036 52.037 -0.097 0.000 0.708 220 A CB 1.473 20.433 19.000 -0.067 0.000 1.274 220 A HN 2.475 nan 8.150 nan 0.000 0.410 221 A N 1.538 124.284 122.820 -0.124 0.000 2.435 221 A HA 0.864 5.184 4.320 0.000 0.000 0.304 221 A C -0.998 176.518 177.584 -0.113 0.000 1.064 221 A CA -0.452 51.523 52.037 -0.103 0.000 0.727 221 A CB 0.965 19.911 19.000 -0.091 0.000 1.284 221 A HN 0.955 nan 8.150 nan 0.000 0.415 222 L N 1.616 122.769 121.223 -0.118 0.000 2.350 222 L HA 0.650 4.990 4.340 0.000 0.000 0.260 222 L C -1.061 175.691 176.870 -0.197 0.000 1.015 222 L CA -0.907 53.854 54.840 -0.132 0.000 0.821 222 L CB 1.912 43.906 42.059 -0.107 0.000 1.370 222 L HN 0.443 nan 8.230 nan 0.000 0.416 223 I N 2.121 122.535 120.570 -0.261 0.000 2.436 223 I HA 0.503 4.673 4.170 0.000 0.000 0.289 223 I C -0.534 175.382 176.117 -0.335 0.000 1.010 223 I CA -0.527 60.505 61.300 -0.447 0.000 1.098 223 I CB 2.019 39.518 38.000 -0.834 0.000 1.266 223 I HN 0.188 nan 8.210 nan 0.000 0.434 224 V N 4.824 124.568 119.914 -0.284 0.000 2.588 224 V HA 0.944 5.064 4.120 0.000 0.000 0.304 224 V C 0.187 176.184 176.094 -0.161 0.000 1.042 224 V CA -0.417 61.776 62.300 -0.179 0.000 0.877 224 V CB 2.071 33.814 31.823 -0.134 0.000 0.996 224 V HN 0.959 nan 8.190 nan 0.000 0.425 225 G N 2.098 110.838 108.800 -0.099 0.000 2.703 225 G HA2 0.582 4.542 3.960 0.000 0.000 0.294 225 G HA3 0.582 4.542 3.960 0.000 0.000 0.294 225 G C -1.142 173.749 174.900 -0.016 0.000 1.451 225 G CA -0.440 44.630 45.100 -0.051 0.000 0.869 225 G HN 0.575 nan 8.290 nan 0.000 0.516 226 S N 0.207 115.904 115.700 -0.005 0.000 2.687 226 S HA 0.546 5.016 4.470 0.000 0.000 0.283 226 S C -0.491 174.124 174.600 0.025 0.000 1.170 226 S CA -0.322 57.882 58.200 0.008 0.000 1.008 226 S CB 0.981 64.182 63.200 0.002 0.000 1.026 226 S HN 0.719 nan 8.310 nan 0.000 0.541 227 D N 0.591 121.007 120.400 0.026 0.000 2.828 227 D HA -0.093 4.547 4.640 0.000 0.000 0.241 227 D C -2.599 173.727 176.300 0.043 0.000 1.142 227 D CA 0.112 54.131 54.000 0.031 0.000 0.755 227 D CB -1.664 39.155 40.800 0.031 0.000 1.014 227 D HN 0.239 nan 8.370 nan 0.000 0.420 228 P HA 0.076 nan 4.420 nan 0.000 0.268 228 P C 0.150 177.480 177.300 0.050 0.000 1.205 228 P CA -0.492 62.645 63.100 0.061 0.000 0.771 228 P CB 0.729 32.459 31.700 0.050 0.000 0.858 229 V N 6.355 126.305 119.914 0.059 0.000 2.439 229 V HA 0.103 4.223 4.120 0.000 0.000 0.271 229 V C -1.868 174.238 176.094 0.021 0.000 1.040 229 V CA -1.354 60.967 62.300 0.034 0.000 1.002 229 V CB 0.135 31.974 31.823 0.027 0.000 1.000 229 V HN 0.575 nan 8.190 nan 0.000 0.477 230 P HA -0.031 nan 4.420 nan 0.000 0.261 230 P C 0.470 177.768 177.300 -0.004 0.000 1.173 230 P CA 0.468 63.570 63.100 0.003 0.000 0.760 230 P CB 0.197 31.897 31.700 0.001 0.000 0.783 231 E N 2.205 122.402 120.200 -0.006 0.000 2.269 231 E HA -0.220 4.130 4.350 0.000 0.000 0.223 231 E C 0.291 176.880 176.600 -0.019 0.000 1.244 231 E CA 0.680 57.072 56.400 -0.013 0.000 0.713 231 E CB -0.632 29.059 29.700 -0.015 0.000 1.178 231 E HN 0.387 nan 8.360 nan 0.000 0.370 232 I N -1.324 119.237 120.570 -0.016 0.000 4.199 232 I HA 0.058 4.228 4.170 0.000 0.000 0.280 232 I C 0.490 176.596 176.117 -0.018 0.000 1.122 232 I CA 0.498 61.777 61.300 -0.035 0.000 1.318 232 I CB 0.011 37.983 38.000 -0.045 0.000 1.737 232 I HN -0.049 nan 8.210 nan 0.000 0.428 233 E N 2.166 122.382 120.200 0.026 0.000 2.191 233 E HA 0.426 4.776 4.350 0.000 0.000 0.274 233 E C -0.892 175.746 176.600 0.063 0.000 0.948 233 E CA -0.542 55.914 56.400 0.094 0.000 0.802 233 E CB 1.704 31.508 29.700 0.173 0.000 1.137 233 E HN -0.041 nan 8.360 nan 0.000 0.397 234 K N 2.814 123.254 120.400 0.068 0.000 2.425 234 K HA 0.359 4.679 4.320 0.000 0.000 0.259 234 K C -2.695 173.905 176.600 0.000 0.000 0.978 234 K CA -1.912 54.385 56.287 0.017 0.000 0.883 234 K CB 1.152 33.649 32.500 -0.004 0.000 1.110 234 K HN 0.159 nan 8.250 nan 0.000 0.436 235 P HA 0.189 nan 4.420 nan 0.000 0.272 235 P C -0.022 177.212 177.300 -0.110 0.000 1.223 235 P CA -0.155 62.921 63.100 -0.040 0.000 0.784 235 P CB 0.724 32.405 31.700 -0.032 0.000 0.923 236 I N -0.522 119.960 120.570 -0.147 0.000 3.673 236 I HA 0.214 4.385 4.170 0.000 0.000 0.281 236 I C 0.033 175.776 176.117 -0.624 0.000 1.182 236 I CA 0.524 61.601 61.300 -0.371 0.000 1.391 236 I CB 0.225 38.050 38.000 -0.291 0.000 1.383 236 I HN 0.183 nan 8.210 nan 0.000 0.456 237 F N 0.467 120.410 119.950 -0.012 0.000 2.631 237 F HA 0.449 4.976 4.527 0.000 0.000 0.308 237 F C -0.503 175.311 175.800 0.024 0.000 1.097 237 F CA -0.871 57.143 58.000 0.023 0.000 0.952 237 F CB 1.602 40.640 39.000 0.063 0.000 1.307 237 F HN -0.220 nan 8.300 nan 0.000 0.450 238 E N 1.873 122.228 120.200 0.259 0.000 2.212 238 E HA 0.563 4.913 4.350 0.000 0.000 0.268 238 E C -1.081 175.614 176.600 0.157 0.000 0.902 238 E CA -0.913 55.578 56.400 0.151 0.000 0.779 238 E CB 2.519 32.280 29.700 0.103 0.000 1.172 238 E HN 0.468 nan 8.360 nan 0.000 0.409 239 M N 2.219 121.880 119.600 0.101 0.000 2.264 239 M HA 0.204 4.684 4.480 0.000 0.000 0.352 239 M C 0.326 176.688 176.300 0.102 0.000 1.173 239 M CA -0.255 55.092 55.300 0.077 0.000 1.075 239 M CB 1.556 34.166 32.600 0.017 0.000 1.621 239 M HN 0.391 nan 8.290 nan 0.000 0.457 240 V N 1.442 121.437 119.914 0.134 0.000 3.090 240 V HA 0.236 4.356 4.120 0.000 0.000 0.237 240 V C -0.454 175.761 176.094 0.203 0.000 1.209 240 V CA 0.168 62.576 62.300 0.179 0.000 1.209 240 V CB 0.363 32.348 31.823 0.269 0.000 0.971 240 V HN 0.905 nan 8.190 nan 0.000 0.477 241 W N 0.562 121.804 121.300 -0.096 0.000 3.296 241 W HA 0.580 5.240 4.660 0.000 0.000 0.314 241 W C -0.985 175.435 176.519 -0.165 0.000 1.238 241 W CA -0.034 57.229 57.345 -0.137 0.000 1.193 241 W CB 1.648 30.991 29.460 -0.194 0.000 1.383 241 W HN 0.064 nan 8.180 nan 0.000 0.545 242 T N 1.610 115.689 114.554 -0.792 0.000 2.903 242 T HA 0.930 5.280 4.350 0.000 0.000 0.299 242 T C -0.929 173.039 174.700 -1.220 0.000 1.093 242 T CA -0.467 61.175 62.100 -0.763 0.000 1.002 242 T CB 1.712 70.322 68.868 -0.431 0.000 1.127 242 T HN 1.285 nan 8.240 nan 0.000 0.488 243 A N 1.148 123.492 122.820 -0.794 0.000 2.606 243 A HA 0.829 5.149 4.320 0.000 0.000 0.293 243 A C -1.389 176.025 177.584 -0.284 0.000 1.082 243 A CA -0.848 50.828 52.037 -0.602 0.000 0.685 243 A CB 2.095 20.755 19.000 -0.566 0.000 1.284 243 A HN 0.983 nan 8.150 nan 0.000 0.408 244 Q N 0.370 120.047 119.800 -0.206 0.000 2.289 244 Q HA 0.658 4.998 4.340 0.000 0.000 0.270 244 Q C -1.440 174.485 176.000 -0.124 0.000 1.038 244 Q CA -0.289 55.416 55.803 -0.162 0.000 0.812 244 Q CB 2.395 31.025 28.738 -0.181 0.000 1.300 244 Q HN 0.932 nan 8.270 nan 0.000 0.427 245 T N 2.672 117.164 114.554 -0.104 0.000 2.816 245 T HA 0.642 4.993 4.350 0.000 0.000 0.299 245 T C -1.387 173.263 174.700 -0.083 0.000 1.230 245 T CA -0.444 61.614 62.100 -0.070 0.000 1.007 245 T CB 1.148 70.006 68.868 -0.017 0.000 1.289 245 T HN 0.533 nan 8.240 nan 0.000 0.508 246 I N 2.549 123.084 120.570 -0.059 0.000 2.378 246 I HA 0.591 4.761 4.170 0.000 0.000 0.291 246 I C 0.576 176.680 176.117 -0.022 0.000 0.992 246 I CA -0.986 60.284 61.300 -0.050 0.000 1.154 246 I CB 1.617 39.591 38.000 -0.043 0.000 1.315 246 I HN 0.771 nan 8.210 nan 0.000 0.448 247 A N 9.034 131.846 122.820 -0.013 0.000 2.425 247 A HA 0.480 4.800 4.320 0.000 0.000 0.249 247 A C -2.238 175.343 177.584 -0.004 0.000 1.084 247 A CA -1.140 50.892 52.037 -0.008 0.000 0.781 247 A CB -0.426 18.567 19.000 -0.011 0.000 1.019 247 A HN 0.443 nan 8.150 nan 0.000 0.490 248 P HA 0.022 nan 4.420 nan 0.000 0.267 248 P C -0.652 176.649 177.300 0.001 0.000 1.200 248 P CA 0.173 63.272 63.100 -0.001 0.000 0.772 248 P CB 0.302 32.001 31.700 -0.001 0.000 0.855 249 D N 0.428 120.830 120.400 0.003 0.000 2.713 249 D HA -0.148 4.492 4.640 0.000 0.000 0.231 249 D C 0.585 176.890 176.300 0.008 0.000 1.173 249 D CA 1.456 55.459 54.000 0.005 0.000 0.628 249 D CB -1.592 39.210 40.800 0.003 0.000 1.033 249 D HN 0.553 nan 8.370 nan 0.000 0.419 250 S N -1.866 113.841 115.700 0.012 0.000 2.578 250 S HA 0.068 4.538 4.470 0.000 0.000 0.231 250 S C 0.480 175.099 174.600 0.032 0.000 0.994 250 S CA -0.557 57.655 58.200 0.020 0.000 0.956 250 S CB 0.978 64.189 63.200 0.018 0.000 0.870 250 S HN 0.313 nan 8.310 nan 0.000 0.494 251 E N 1.173 121.391 120.200 0.029 0.000 2.417 251 E HA 0.381 4.731 4.350 0.000 0.000 0.261 251 E C 1.126 177.751 176.600 0.042 0.000 1.000 251 E CA 0.925 57.348 56.400 0.038 0.000 0.919 251 E CB -0.160 29.559 29.700 0.031 0.000 0.955 251 E HN 0.545 nan 8.360 nan 0.000 0.455 252 G N 3.021 111.856 108.800 0.057 0.000 2.238 252 G HA2 -0.338 3.622 3.960 0.000 0.000 0.217 252 G HA3 -0.338 3.622 3.960 0.000 0.000 0.217 252 G C 0.962 175.901 174.900 0.064 0.000 0.996 252 G CA 0.351 45.484 45.100 0.055 0.000 0.632 252 G HN 0.744 nan 8.290 nan 0.000 0.503 253 A N -0.201 122.660 122.820 0.069 0.000 1.902 253 A HA 0.476 4.796 4.320 0.000 0.000 0.217 253 A C 1.137 178.795 177.584 0.124 0.000 1.181 253 A CA 1.673 53.757 52.037 0.078 0.000 0.623 253 A CB -0.127 18.916 19.000 0.071 0.000 0.818 253 A HN 0.969 nan 8.150 nan 0.000 0.443 254 I N 0.410 121.078 120.570 0.162 0.000 2.500 254 I HA 0.408 4.578 4.170 0.000 0.000 0.286 254 I C -1.746 174.508 176.117 0.228 0.000 1.063 254 I CA -0.680 60.774 61.300 0.257 0.000 1.062 254 I CB 2.104 40.289 38.000 0.309 0.000 1.223 254 I HN 0.451 nan 8.210 nan 0.000 0.435 255 D N 4.103 124.649 120.400 0.245 0.000 2.665 255 D HA 0.815 5.455 4.640 0.000 0.000 0.287 255 D C -0.724 175.643 176.300 0.111 0.000 1.266 255 D CA -0.611 53.475 54.000 0.143 0.000 0.830 255 D CB 1.798 42.638 40.800 0.066 0.000 1.356 255 D HN 0.640 nan 8.370 nan 0.000 0.437 256 G N -1.455 107.295 108.800 -0.084 0.000 2.677 256 G HA2 0.575 4.535 3.960 0.000 0.000 0.291 256 G HA3 0.575 4.535 3.960 0.000 0.000 0.291 256 G C -1.848 172.850 174.900 -0.336 0.000 1.435 256 G CA -0.825 44.179 45.100 -0.159 0.000 0.826 256 G HN 0.533 nan 8.290 nan 0.000 0.491 257 H N 0.492 119.653 119.070 0.151 0.000 2.689 257 H HA 0.346 4.902 4.556 0.000 0.000 0.346 257 H C -0.947 174.425 175.328 0.073 0.000 1.037 257 H CA -0.757 55.351 56.048 0.101 0.000 1.234 257 H CB 2.405 32.227 29.762 0.100 0.000 1.572 257 H HN 0.358 nan 8.280 nan 0.000 0.524 258 L N 4.584 125.904 121.223 0.160 0.000 2.261 258 L HA 0.313 4.653 4.340 0.000 0.000 0.289 258 L C -0.295 176.625 176.870 0.083 0.000 1.059 258 L CA 0.057 54.953 54.840 0.093 0.000 0.816 258 L CB -0.196 41.901 42.059 0.062 0.000 1.191 258 L HN 0.583 nan 8.230 nan 0.000 0.431 259 R N 3.089 123.629 120.500 0.067 0.000 3.150 259 R HA 0.322 4.662 4.340 0.000 0.000 0.236 259 R C 0.783 177.094 176.300 0.018 0.000 1.469 259 R CA -0.675 55.450 56.100 0.041 0.000 1.045 259 R CB 0.435 30.762 30.300 0.044 0.000 1.481 259 R HN 0.481 nan 8.270 nan 0.000 0.506 260 E N 0.773 120.976 120.200 0.006 0.000 2.204 260 E HA -0.042 4.308 4.350 0.000 0.000 0.194 260 E C 0.994 177.589 176.600 -0.008 0.000 0.989 260 E CA 1.311 57.710 56.400 -0.002 0.000 0.824 260 E CB 0.107 29.803 29.700 -0.005 0.000 0.756 260 E HN 0.534 nan 8.360 nan 0.000 0.477 261 A N 0.823 123.631 122.820 -0.020 0.000 2.337 261 A HA 0.426 4.746 4.320 0.000 0.000 0.227 261 A C 0.915 178.485 177.584 -0.023 0.000 1.259 261 A CA 0.623 52.636 52.037 -0.041 0.000 0.870 261 A CB -0.320 18.620 19.000 -0.100 0.000 0.927 261 A HN 0.262 nan 8.150 nan 0.000 0.497 262 G N -1.088 107.714 108.800 0.004 0.000 2.627 262 G HA2 0.051 4.011 3.960 0.000 0.000 0.214 262 G HA3 0.051 4.011 3.960 0.000 0.000 0.214 262 G C -0.554 174.368 174.900 0.036 0.000 1.331 262 G CA -0.261 44.854 45.100 0.025 0.000 0.891 262 G HN 1.153 nan 8.290 nan 0.000 0.539 263 L N 1.758 123.013 121.223 0.054 0.000 2.278 263 L HA 0.651 4.991 4.340 0.000 0.000 0.287 263 L C 1.483 178.402 176.870 0.083 0.000 1.072 263 L CA 0.689 55.571 54.840 0.070 0.000 0.819 263 L CB 0.535 42.634 42.059 0.067 0.000 1.176 263 L HN 1.297 nan 8.230 nan 0.000 0.435 264 T N 2.207 116.812 114.554 0.084 0.000 2.788 264 T HA 0.504 4.854 4.350 0.000 0.000 0.280 264 T C -0.346 174.445 174.700 0.150 0.000 0.984 264 T CA -0.459 61.680 62.100 0.066 0.000 0.972 264 T CB 0.952 69.855 68.868 0.057 0.000 1.039 264 T HN 0.497 nan 8.240 nan 0.000 0.530 265 F N 0.099 119.975 119.950 -0.124 0.000 2.619 265 F HA 0.567 5.094 4.527 0.000 0.000 0.308 265 F C -1.062 174.587 175.800 -0.251 0.000 1.097 265 F CA -0.977 56.992 58.000 -0.053 0.000 0.953 265 F CB 1.685 40.750 39.000 0.108 0.000 1.287 265 F HN 0.686 nan 8.300 nan 0.000 0.446 266 H N 5.220 124.122 119.070 -0.281 0.000 2.980 266 H HA 0.704 5.260 4.556 0.000 0.000 0.367 266 H C -1.345 173.709 175.328 -0.456 0.000 1.206 266 H CA -0.579 55.249 56.048 -0.366 0.000 1.126 266 H CB 2.694 32.404 29.762 -0.087 0.000 1.838 266 H HN 0.652 nan 8.280 nan 0.000 0.552 267 L N 0.579 121.702 121.223 -0.168 0.000 2.403 267 L HA 0.346 4.686 4.340 0.000 0.000 0.253 267 L C -0.062 176.805 176.870 -0.005 0.000 1.045 267 L CA -0.739 54.046 54.840 -0.092 0.000 0.845 267 L CB 1.959 43.924 42.059 -0.156 0.000 1.447 267 L HN 0.316 nan 8.230 nan 0.000 0.411 268 K N -0.250 120.159 120.400 0.015 0.000 2.592 268 K HA 0.312 4.632 4.320 0.000 0.000 0.203 268 K C 0.855 177.462 176.600 0.012 0.000 1.070 268 K CA 0.562 56.858 56.287 0.015 0.000 1.062 268 K CB 0.497 33.010 32.500 0.023 0.000 0.814 268 K HN 0.792 nan 8.250 nan 0.000 0.502 269 G N 0.645 109.451 108.800 0.010 0.000 2.335 269 G HA2 -0.400 3.560 3.960 0.000 0.000 0.264 269 G HA3 -0.400 3.560 3.960 0.000 0.000 0.264 269 G C 0.975 175.884 174.900 0.015 0.000 0.990 269 G CA 1.059 46.167 45.100 0.013 0.000 0.647 269 G HN 0.459 nan 8.290 nan 0.000 0.561 270 A N -0.412 122.416 122.820 0.013 0.000 2.307 270 A HA 0.596 4.916 4.320 0.000 0.000 0.218 270 A C 2.252 179.838 177.584 0.003 0.000 1.228 270 A CA 1.293 53.334 52.037 0.005 0.000 0.857 270 A CB 0.027 19.027 19.000 0.001 0.000 0.897 270 A HN 0.818 nan 8.150 nan 0.000 0.495 271 V N 1.141 121.068 119.914 0.021 0.000 2.277 271 V HA -0.261 3.859 4.120 0.000 0.000 0.253 271 V C -0.036 176.042 176.094 -0.026 0.000 1.067 271 V CA 2.925 65.237 62.300 0.020 0.000 1.047 271 V CB -1.433 30.435 31.823 0.076 0.000 0.649 271 V HN 0.426 nan 8.190 nan 0.000 0.447 272 P HA -0.120 nan 4.420 nan 0.000 0.215 272 P C 1.228 178.485 177.300 -0.071 0.000 1.157 272 P CA 1.607 64.677 63.100 -0.051 0.000 0.868 272 P CB -0.070 31.617 31.700 -0.022 0.000 0.788 273 D N -0.641 119.730 120.400 -0.047 0.000 2.097 273 D HA -0.101 4.539 4.640 0.000 0.000 0.197 273 D C 2.031 178.294 176.300 -0.062 0.000 0.984 273 D CA 1.008 54.979 54.000 -0.047 0.000 0.826 273 D CB -0.698 40.085 40.800 -0.029 0.000 0.973 273 D HN 0.182 nan 8.370 nan 0.000 0.460 274 I N 0.726 121.262 120.570 -0.057 0.000 2.248 274 I HA -0.241 3.929 4.170 0.000 0.000 0.248 274 I C 2.398 178.448 176.117 -0.111 0.000 1.107 274 I CA 0.656 61.919 61.300 -0.062 0.000 1.373 274 I CB -0.196 37.780 38.000 -0.040 0.000 1.055 274 I HN -0.097 nan 8.210 nan 0.000 0.418 275 V N -0.024 119.781 119.914 -0.181 0.000 2.323 275 V HA -0.216 3.905 4.120 0.000 0.000 0.244 275 V C 2.513 178.458 176.094 -0.248 0.000 1.041 275 V CA 1.964 64.070 62.300 -0.325 0.000 1.025 275 V CB -0.452 31.014 31.823 -0.596 0.000 0.656 275 V HN 0.358 nan 8.190 nan 0.000 0.451 276 S N -0.172 115.423 115.700 -0.175 0.000 2.359 276 S HA -0.312 4.158 4.470 0.000 0.000 0.223 276 S C 2.020 176.573 174.600 -0.079 0.000 1.039 276 S CA 2.152 60.284 58.200 -0.114 0.000 1.042 276 S CB -0.384 62.770 63.200 -0.077 0.000 0.915 276 S HN 0.585 nan 8.310 nan 0.000 0.439 277 K N 1.075 121.435 120.400 -0.067 0.000 2.209 277 K HA -0.020 4.300 4.320 0.000 0.000 0.204 277 K C 1.347 177.926 176.600 -0.036 0.000 1.048 277 K CA 1.167 57.430 56.287 -0.041 0.000 0.940 277 K CB -0.006 32.474 32.500 -0.033 0.000 0.729 277 K HN 0.244 nan 8.250 nan 0.000 0.451 278 N N 0.054 118.719 118.700 -0.058 0.000 2.250 278 N HA -0.032 4.709 4.740 0.000 0.000 0.190 278 N C 1.409 176.889 175.510 -0.049 0.000 1.116 278 N CA 0.178 53.203 53.050 -0.042 0.000 0.881 278 N CB 0.267 38.730 38.487 -0.040 0.000 1.006 278 N HN 0.109 nan 8.380 nan 0.000 0.491 279 I N 1.864 122.377 120.570 -0.095 0.000 2.208 279 I HA -0.226 3.944 4.170 0.000 0.000 0.245 279 I C 1.926 178.010 176.117 -0.054 0.000 1.097 279 I CA 1.593 62.810 61.300 -0.138 0.000 1.363 279 I CB -0.508 37.386 38.000 -0.177 0.000 1.051 279 I HN -0.013 nan 8.210 nan 0.000 0.413 280 T N 1.074 115.624 114.554 -0.006 0.000 2.759 280 T HA -0.244 4.106 4.350 0.000 0.000 0.269 280 T C 1.756 176.481 174.700 0.042 0.000 1.042 280 T CA 1.903 64.022 62.100 0.031 0.000 1.140 280 T CB -0.313 68.608 68.868 0.088 0.000 0.864 280 T HN 0.549 nan 8.240 nan 0.000 0.455 281 K N 1.538 121.961 120.400 0.039 0.000 2.148 281 K HA 0.168 4.488 4.320 0.000 0.000 0.204 281 K C 2.404 179.043 176.600 0.065 0.000 1.050 281 K CA 1.223 57.540 56.287 0.049 0.000 0.942 281 K CB -0.331 32.191 32.500 0.038 0.000 0.724 281 K HN 0.230 nan 8.250 nan 0.000 0.446 282 A N 1.701 124.569 122.820 0.080 0.000 1.898 282 A HA -0.001 4.319 4.320 0.000 0.000 0.216 282 A C 2.203 179.884 177.584 0.161 0.000 1.181 282 A CA 1.143 53.277 52.037 0.163 0.000 0.620 282 A CB -0.656 18.493 19.000 0.247 0.000 0.819 282 A HN 0.304 nan 8.150 nan 0.000 0.442 283 L N -0.531 120.766 121.223 0.123 0.000 2.046 283 L HA -0.174 4.166 4.340 0.000 0.000 0.208 283 L C 2.552 179.458 176.870 0.060 0.000 1.077 283 L CA 1.069 55.935 54.840 0.043 0.000 0.747 283 L CB -0.529 41.318 42.059 -0.353 0.000 0.896 283 L HN 0.252 nan 8.230 nan 0.000 0.432 284 V N -0.054 119.905 119.914 0.075 0.000 2.261 284 V HA -0.312 3.808 4.120 0.000 0.000 0.246 284 V C 2.507 178.587 176.094 -0.023 0.000 1.047 284 V CA 2.122 64.485 62.300 0.105 0.000 1.015 284 V CB -0.423 31.457 31.823 0.096 0.000 0.642 284 V HN 0.471 nan 8.190 nan 0.000 0.446 285 E N 0.530 120.700 120.200 -0.050 0.000 2.118 285 E HA -0.222 4.128 4.350 0.000 0.000 0.195 285 E C 2.040 178.342 176.600 -0.497 0.000 0.992 285 E CA 1.819 58.136 56.400 -0.138 0.000 0.804 285 E CB -0.394 29.328 29.700 0.036 0.000 0.741 285 E HN 0.553 nan 8.360 nan 0.000 0.458 286 A N -0.884 121.609 122.820 -0.545 0.000 1.898 286 A HA -0.011 4.309 4.320 0.000 0.000 0.214 286 A C 1.717 178.606 177.584 -1.158 0.000 1.183 286 A CA 1.146 52.511 52.037 -1.119 0.000 0.622 286 A CB -0.421 18.056 19.000 -0.872 0.000 0.824 286 A HN 0.352 nan 8.150 nan 0.000 0.444 287 F N -0.411 119.335 119.950 -0.341 0.000 2.717 287 F HA 0.186 4.713 4.527 0.000 0.000 0.295 287 F C 2.151 177.815 175.800 -0.227 0.000 1.117 287 F CA 0.116 57.949 58.000 -0.278 0.000 1.361 287 F CB -0.016 38.927 39.000 -0.095 0.000 1.112 287 F HN 0.178 nan 8.300 nan 0.000 0.594 288 E N 0.935 121.107 120.200 -0.046 0.000 2.058 288 E HA -0.196 4.154 4.350 0.000 0.000 0.194 288 E C -0.555 175.964 176.600 -0.135 0.000 0.997 288 E CA 1.512 57.878 56.400 -0.057 0.000 0.801 288 E CB -1.481 28.186 29.700 -0.054 0.000 0.746 288 E HN 0.274 nan 8.360 nan 0.000 0.450 289 P HA -0.134 nan 4.420 nan 0.000 0.222 289 P C 0.630 177.781 177.300 -0.248 0.000 1.142 289 P CA 1.014 63.956 63.100 -0.263 0.000 0.788 289 P CB 0.091 31.543 31.700 -0.414 0.000 0.767 290 L N -2.931 118.140 121.223 -0.254 0.000 2.959 290 L HA 0.415 4.755 4.340 0.000 0.000 0.259 290 L C 1.577 178.355 176.870 -0.153 0.000 1.185 290 L CA 0.477 55.158 54.840 -0.265 0.000 0.998 290 L CB -0.876 40.898 42.059 -0.474 0.000 1.337 290 L HN 0.030 nan 8.230 nan 0.000 0.555 291 G N 0.284 109.027 108.800 -0.096 0.000 2.175 291 G HA2 -0.315 3.645 3.960 0.000 0.000 0.265 291 G HA3 -0.315 3.645 3.960 0.000 0.000 0.265 291 G C 0.534 175.405 174.900 -0.049 0.000 0.979 291 G CA 0.418 45.484 45.100 -0.057 0.000 0.663 291 G HN 0.338 nan 8.290 nan 0.000 0.533 292 I N 0.970 121.513 120.570 -0.045 0.000 2.352 292 I HA 0.423 4.593 4.170 0.000 0.000 0.290 292 I C 1.209 177.294 176.117 -0.054 0.000 1.036 292 I CA 0.457 61.717 61.300 -0.067 0.000 1.336 292 I CB 1.614 39.535 38.000 -0.132 0.000 1.407 292 I HN 0.099 nan 8.210 nan 0.000 0.497 293 S N 3.069 118.662 115.700 -0.179 0.000 2.649 293 S HA 0.034 4.504 4.470 0.000 0.000 0.246 293 S C 0.240 174.418 174.600 -0.703 0.000 1.057 293 S CA -0.201 57.792 58.200 -0.345 0.000 1.051 293 S CB 0.182 63.269 63.200 -0.189 0.000 1.018 293 S HN 0.706 nan 8.310 nan 0.000 0.569 294 D N 1.220 121.356 120.400 -0.439 0.000 2.411 294 D HA 0.202 4.842 4.640 0.000 0.000 0.225 294 D C -0.066 176.072 176.300 -0.270 0.000 1.156 294 D CA -0.423 53.368 54.000 -0.347 0.000 0.874 294 D CB 0.238 40.951 40.800 -0.145 0.000 1.034 294 D HN 0.243 nan 8.370 nan 0.000 0.502 295 Y N 2.093 122.428 120.300 0.058 0.000 2.578 295 Y HA 0.095 4.645 4.550 0.000 0.000 0.297 295 Y C 1.701 177.782 175.900 0.300 0.000 1.176 295 Y CA -0.065 58.136 58.100 0.169 0.000 1.315 295 Y CB -0.343 38.332 38.460 0.359 0.000 1.031 295 Y HN 0.415 nan 8.280 nan 0.000 0.524 296 N N -0.785 118.048 118.700 0.221 0.000 2.299 296 N HA -0.044 4.696 4.740 0.000 0.000 0.187 296 N C 1.376 176.987 175.510 0.169 0.000 1.099 296 N CA 0.802 53.964 53.050 0.186 0.000 0.867 296 N CB 0.159 38.697 38.487 0.085 0.000 0.974 296 N HN 0.319 nan 8.380 nan 0.000 0.477 297 S N 0.084 115.858 115.700 0.123 0.000 2.605 297 S HA 0.183 4.653 4.470 0.000 0.000 0.217 297 S C 0.810 175.486 174.600 0.127 0.000 0.958 297 S CA -0.516 57.745 58.200 0.101 0.000 0.919 297 S CB -0.522 62.705 63.200 0.045 0.000 0.780 297 S HN 0.280 nan 8.310 nan 0.000 0.507 298 I N -1.858 118.799 120.570 0.144 0.000 3.002 298 I HA 0.806 4.976 4.170 0.000 0.000 0.310 298 I C -0.526 175.742 176.117 0.252 0.000 1.087 298 I CA -1.941 59.407 61.300 0.079 0.000 1.017 298 I CB 1.419 39.246 38.000 -0.287 0.000 1.226 298 I HN 0.037 nan 8.210 nan 0.000 0.443 299 F N 0.380 120.417 119.950 0.144 0.000 2.375 299 F HA 0.695 5.222 4.527 0.000 0.000 0.333 299 F C -1.210 174.668 175.800 0.130 0.000 1.104 299 F CA -0.849 57.276 58.000 0.208 0.000 1.149 299 F CB 0.353 39.455 39.000 0.168 0.000 1.190 299 F HN 0.410 nan 8.300 nan 0.000 0.533 300 W N 3.477 124.938 121.300 0.268 0.000 2.587 300 W HA 0.692 5.352 4.660 0.000 0.000 0.324 300 W C -1.459 175.170 176.519 0.183 0.000 1.040 300 W CA -0.672 56.780 57.345 0.178 0.000 1.222 300 W CB 1.900 31.470 29.460 0.184 0.000 1.381 300 W HN 0.287 nan 8.180 nan 0.000 0.483 301 I N 3.586 124.331 120.570 0.291 0.000 2.468 301 I HA 0.573 4.744 4.170 0.000 0.000 0.284 301 I C -0.250 176.018 176.117 0.252 0.000 1.038 301 I CA -0.580 60.852 61.300 0.220 0.000 1.083 301 I CB 1.407 39.449 38.000 0.070 0.000 1.223 301 I HN 0.428 nan 8.210 nan 0.000 0.443 302 A N 3.967 126.975 122.820 0.313 0.000 2.355 302 A HA 0.622 4.942 4.320 0.000 0.000 0.317 302 A C -0.908 176.791 177.584 0.191 0.000 1.094 302 A CA -0.669 51.561 52.037 0.321 0.000 0.764 302 A CB 0.546 19.857 19.000 0.518 0.000 1.230 302 A HN 0.747 nan 8.150 nan 0.000 0.448 303 H N 4.000 123.043 119.070 -0.046 0.000 3.091 303 H HA 0.276 4.832 4.556 0.000 0.000 0.289 303 H C -1.978 173.478 175.328 0.214 0.000 0.995 303 H CA -1.094 54.963 56.048 0.015 0.000 1.461 303 H CB 0.761 30.458 29.762 -0.108 0.000 1.510 303 H HN 0.323 nan 8.280 nan 0.000 0.546 304 P HA 0.086 nan 4.420 nan 0.000 0.220 304 P C 0.958 178.080 177.300 -0.297 0.000 1.806 304 P CA 0.137 63.116 63.100 -0.202 0.000 0.976 304 P CB 0.043 31.684 31.700 -0.097 0.000 1.952 305 G N 1.177 109.852 108.800 -0.208 0.000 2.469 305 G HA2 -0.009 3.951 3.960 0.000 0.000 0.220 305 G HA3 -0.009 3.951 3.960 0.000 0.000 0.220 305 G C 0.716 175.695 174.900 0.131 0.000 1.136 305 G CA 0.671 45.822 45.100 0.085 0.000 0.759 305 G HN 0.638 nan 8.290 nan 0.000 0.562 306 G N -1.834 107.022 108.800 0.093 0.000 2.632 306 G HA2 0.522 4.482 3.960 0.000 0.000 0.292 306 G HA3 0.522 4.482 3.960 0.000 0.000 0.292 306 G C -1.953 172.977 174.900 0.050 0.000 1.465 306 G CA -0.019 45.130 45.100 0.082 0.000 0.824 306 G HN -0.119 nan 8.290 nan 0.000 0.509 307 P HA -0.142 nan 4.420 nan 0.000 0.215 307 P C 2.003 179.313 177.300 0.017 0.000 1.153 307 P CA 1.977 65.089 63.100 0.021 0.000 0.853 307 P CB 0.141 31.846 31.700 0.007 0.000 0.788 308 A N -0.039 122.790 122.820 0.015 0.000 1.978 308 A HA -0.173 4.147 4.320 0.000 0.000 0.220 308 A C 2.398 179.980 177.584 -0.004 0.000 1.170 308 A CA 1.522 53.562 52.037 0.004 0.000 0.636 308 A CB -1.569 17.434 19.000 0.005 0.000 0.810 308 A HN 0.174 nan 8.150 nan 0.000 0.448 309 I N -0.387 120.187 120.570 0.006 0.000 2.226 309 I HA -0.262 3.908 4.170 0.000 0.000 0.245 309 I C 2.314 178.428 176.117 -0.004 0.000 1.100 309 I CA 1.153 62.441 61.300 -0.021 0.000 1.374 309 I CB -0.398 37.599 38.000 -0.005 0.000 1.057 309 I HN 0.313 nan 8.210 nan 0.000 0.413 310 L N 0.187 121.429 121.223 0.031 0.000 2.046 310 L HA -0.213 4.127 4.340 0.000 0.000 0.208 310 L C 2.200 179.060 176.870 -0.016 0.000 1.077 310 L CA 1.211 56.069 54.840 0.030 0.000 0.747 310 L CB -0.878 41.206 42.059 0.042 0.000 0.896 310 L HN 0.239 nan 8.230 nan 0.000 0.432 311 D N 0.085 120.476 120.400 -0.016 0.000 2.104 311 D HA -0.198 4.442 4.640 0.000 0.000 0.194 311 D C 2.336 178.613 176.300 -0.039 0.000 0.994 311 D CA 1.241 55.224 54.000 -0.027 0.000 0.830 311 D CB -0.232 40.556 40.800 -0.019 0.000 0.959 311 D HN 0.410 nan 8.370 nan 0.000 0.452 312 Q N 0.144 119.921 119.800 -0.038 0.000 2.119 312 Q HA -0.063 4.277 4.340 0.000 0.000 0.201 312 Q C 2.392 178.359 176.000 -0.055 0.000 0.972 312 Q CA 0.641 56.417 55.803 -0.045 0.000 0.847 312 Q CB 0.121 28.831 28.738 -0.047 0.000 0.903 312 Q HN 0.155 nan 8.270 nan 0.000 0.433 313 V N 1.143 121.018 119.914 -0.066 0.000 2.358 313 V HA -0.259 3.861 4.120 0.000 0.000 0.246 313 V C 2.173 178.198 176.094 -0.116 0.000 1.047 313 V CA 2.005 64.258 62.300 -0.077 0.000 1.035 313 V CB -0.500 31.290 31.823 -0.054 0.000 0.658 313 V HN 0.405 nan 8.190 nan 0.000 0.452 314 E N -0.331 119.790 120.200 -0.132 0.000 2.051 314 E HA -0.260 4.090 4.350 0.000 0.000 0.192 314 E C 2.310 178.856 176.600 -0.089 0.000 0.991 314 E CA 1.499 57.809 56.400 -0.151 0.000 0.799 314 E CB -0.074 29.553 29.700 -0.122 0.000 0.748 314 E HN 0.639 nan 8.360 nan 0.000 0.449 315 Q N 0.299 120.063 119.800 -0.060 0.000 1.975 315 Q HA -0.203 4.137 4.340 0.000 0.000 0.205 315 Q C 2.385 178.370 176.000 -0.025 0.000 0.990 315 Q CA 1.279 57.060 55.803 -0.037 0.000 0.845 315 Q CB -0.256 28.464 28.738 -0.029 0.000 0.913 315 Q HN 0.065 nan 8.270 nan 0.000 0.420 316 K N 1.032 121.419 120.400 -0.022 0.000 2.074 316 K HA -0.138 4.182 4.320 0.000 0.000 0.209 316 K C 1.867 178.481 176.600 0.023 0.000 1.048 316 K CA 1.252 57.538 56.287 -0.002 0.000 0.926 316 K CB -0.209 32.288 32.500 -0.005 0.000 0.713 316 K HN 0.237 nan 8.250 nan 0.000 0.444 317 L N 0.091 121.327 121.223 0.022 0.000 2.592 317 L HA 0.169 4.509 4.340 0.000 0.000 0.227 317 L C 0.760 177.657 176.870 0.045 0.000 1.127 317 L CA 0.339 55.227 54.840 0.081 0.000 0.884 317 L CB -0.207 41.925 42.059 0.121 0.000 1.065 317 L HN 0.108 nan 8.230 nan 0.000 0.457 318 A N 1.040 123.860 122.820 -0.000 0.000 2.610 318 A HA -0.197 4.123 4.320 0.000 0.000 0.299 318 A C 0.213 177.782 177.584 -0.025 0.000 1.487 318 A CA 0.479 52.509 52.037 -0.011 0.000 0.743 318 A CB -2.355 16.647 19.000 0.004 0.000 1.070 318 A HN 0.364 nan 8.150 nan 0.000 0.439 319 L N -0.081 121.099 121.223 -0.073 0.000 2.395 319 L HA 0.303 4.643 4.340 0.000 0.000 0.269 319 L C 1.110 177.928 176.870 -0.086 0.000 1.133 319 L CA -0.508 54.265 54.840 -0.112 0.000 0.812 319 L CB 0.686 42.570 42.059 -0.291 0.000 1.125 319 L HN 0.385 nan 8.230 nan 0.000 0.452 320 K N 2.616 122.982 120.400 -0.057 0.000 2.355 320 K HA 0.076 4.396 4.320 0.000 0.000 0.270 320 K C -1.593 174.978 176.600 -0.048 0.000 1.003 320 K CA -1.308 54.960 56.287 -0.033 0.000 0.957 320 K CB 0.499 32.997 32.500 -0.004 0.000 0.939 320 K HN 0.286 nan 8.250 nan 0.000 0.482 321 P HA -0.267 nan 4.420 nan 0.000 0.218 321 P C 0.843 178.135 177.300 -0.013 0.000 1.146 321 P CA 1.345 64.429 63.100 -0.027 0.000 0.813 321 P CB 0.096 31.788 31.700 -0.013 0.000 0.778 322 E N -0.012 120.189 120.200 0.003 0.000 2.150 322 E HA -0.202 4.148 4.350 0.000 0.000 0.193 322 E C 1.472 178.097 176.600 0.042 0.000 0.985 322 E CA 0.869 57.286 56.400 0.029 0.000 0.814 322 E CB -0.586 29.140 29.700 0.044 0.000 0.752 322 E HN 0.060 nan 8.360 nan 0.000 0.466 323 K N 0.738 121.140 120.400 0.004 0.000 2.044 323 K HA -0.098 4.222 4.320 0.000 0.000 0.210 323 K C 1.875 178.501 176.600 0.043 0.000 1.049 323 K CA 1.313 57.600 56.287 0.001 0.000 0.927 323 K CB -0.362 31.977 32.500 -0.269 0.000 0.713 323 K HN 0.327 nan 8.250 nan 0.000 0.443 324 M N 1.360 120.946 119.600 -0.023 0.000 2.563 324 M HA 0.005 4.485 4.480 0.000 0.000 0.231 324 M C 1.472 177.817 176.300 0.075 0.000 1.136 324 M CA 0.214 55.537 55.300 0.039 0.000 1.026 324 M CB -0.877 31.714 32.600 -0.015 0.000 1.597 324 M HN 0.242 nan 8.290 nan 0.000 0.495 325 N N 1.287 120.033 118.700 0.077 0.000 2.043 325 N HA -0.142 4.598 4.740 0.000 0.000 0.193 325 N C 1.555 177.125 175.510 0.100 0.000 1.037 325 N CA 1.866 54.963 53.050 0.077 0.000 0.851 325 N CB 0.303 38.832 38.487 0.070 0.000 1.027 325 N HN 0.342 nan 8.380 nan 0.000 0.422 326 A N 0.190 123.086 122.820 0.127 0.000 1.933 326 A HA -0.100 4.220 4.320 0.000 0.000 0.218 326 A C 2.372 180.045 177.584 0.148 0.000 1.175 326 A CA 1.958 54.079 52.037 0.140 0.000 0.628 326 A CB -1.043 18.051 19.000 0.157 0.000 0.814 326 A HN 0.424 nan 8.150 nan 0.000 0.444 327 T N -0.280 114.366 114.554 0.154 0.000 2.674 327 T HA -0.139 4.211 4.350 0.000 0.000 0.265 327 T C 2.050 176.819 174.700 0.114 0.000 1.039 327 T CA 1.660 63.848 62.100 0.146 0.000 1.150 327 T CB -0.237 68.732 68.868 0.168 0.000 0.864 327 T HN 0.542 nan 8.240 nan 0.000 0.427 328 R N 0.693 121.250 120.500 0.095 0.000 2.148 328 R HA -0.051 4.289 4.340 0.000 0.000 0.227 328 R C 2.453 178.797 176.300 0.075 0.000 1.103 328 R CA 1.126 57.268 56.100 0.070 0.000 0.983 328 R CB -0.148 30.181 30.300 0.049 0.000 0.874 328 R HN 0.332 nan 8.270 nan 0.000 0.451 329 E N 0.672 120.928 120.200 0.094 0.000 2.204 329 E HA -0.098 4.252 4.350 0.000 0.000 0.194 329 E C 1.667 178.356 176.600 0.148 0.000 0.989 329 E CA 0.861 57.322 56.400 0.101 0.000 0.824 329 E CB 0.093 29.858 29.700 0.108 0.000 0.756 329 E HN 0.036 nan 8.360 nan 0.000 0.477 330 V N 0.462 120.493 119.914 0.194 0.000 2.323 330 V HA -0.155 3.965 4.120 0.000 0.000 0.244 330 V C 2.316 178.551 176.094 0.235 0.000 1.041 330 V CA 1.443 63.928 62.300 0.308 0.000 1.025 330 V CB -0.501 31.465 31.823 0.239 0.000 0.656 330 V HN 0.338 nan 8.190 nan 0.000 0.451 331 L N 0.047 121.342 121.223 0.120 0.000 2.079 331 L HA -0.139 4.201 4.340 0.000 0.000 0.210 331 L C 2.549 179.445 176.870 0.043 0.000 1.081 331 L CA 2.389 57.268 54.840 0.065 0.000 0.752 331 L CB -0.719 41.362 42.059 0.036 0.000 0.896 331 L HN 0.318 nan 8.230 nan 0.000 0.433 332 S N -0.984 114.737 115.700 0.034 0.000 2.355 332 S HA -0.126 4.344 4.470 0.000 0.000 0.222 332 S C 1.774 176.334 174.600 -0.067 0.000 1.031 332 S CA 1.331 59.525 58.200 -0.011 0.000 0.993 332 S CB -0.237 62.962 63.200 -0.003 0.000 0.859 332 S HN 0.589 nan 8.310 nan 0.000 0.453 333 E N -0.822 119.308 120.200 -0.116 0.000 2.447 333 E HA 0.113 4.464 4.350 0.000 0.000 0.195 333 E C 0.289 176.578 176.600 -0.517 0.000 1.028 333 E CA 0.435 56.626 56.400 -0.349 0.000 0.876 333 E CB 0.187 29.573 29.700 -0.524 0.000 0.885 333 E HN 0.726 nan 8.360 nan 0.000 0.500 334 Y N -0.880 119.456 120.300 0.060 0.000 2.515 334 Y HA 0.329 4.879 4.550 0.000 0.000 0.267 334 Y C 1.227 177.111 175.900 -0.027 0.000 1.058 334 Y CA 0.151 58.276 58.100 0.042 0.000 1.231 334 Y CB 0.787 39.183 38.460 -0.107 0.000 1.350 334 Y HN 0.034 nan 8.280 nan 0.000 0.554 335 G N 1.733 110.587 108.800 0.089 0.000 2.698 335 G HA2 -0.325 3.635 3.960 0.000 0.000 0.233 335 G HA3 -0.325 3.635 3.960 0.000 0.000 0.233 335 G C -0.502 174.428 174.900 0.050 0.000 1.352 335 G CA -0.277 44.853 45.100 0.050 0.000 0.879 335 G HN 0.301 nan 8.290 nan 0.000 0.567 336 N N 0.572 119.319 118.700 0.079 0.000 2.448 336 N HA 0.356 5.097 4.740 0.000 0.000 0.250 336 N C 1.153 176.671 175.510 0.014 0.000 1.136 336 N CA -0.137 52.949 53.050 0.060 0.000 0.953 336 N CB -0.084 38.506 38.487 0.172 0.000 1.251 336 N HN 0.475 nan 8.380 nan 0.000 0.502 337 M N 2.100 121.666 119.600 -0.056 0.000 2.631 337 M HA 0.035 4.515 4.480 0.000 0.000 0.241 337 M C 1.027 177.270 176.300 -0.096 0.000 1.255 337 M CA -0.172 55.063 55.300 -0.109 0.000 0.983 337 M CB -0.508 31.943 32.600 -0.248 0.000 1.580 337 M HN 0.667 nan 8.290 nan 0.000 0.464 338 S N 0.771 116.437 115.700 -0.057 0.000 3.938 338 S HA -0.322 4.148 4.470 0.000 0.000 0.624 338 S C 1.510 176.063 174.600 -0.079 0.000 2.186 338 S CA 2.050 60.190 58.200 -0.101 0.000 4.144 338 S CB -1.344 61.699 63.200 -0.262 0.000 0.230 338 S HN 0.735 nan 8.310 nan 0.000 0.755 339 S N 1.817 117.413 115.700 -0.173 0.000 2.387 339 S HA -0.073 4.397 4.470 0.000 0.000 0.230 339 S C 2.094 176.663 174.600 -0.051 0.000 1.035 339 S CA 2.403 60.510 58.200 -0.155 0.000 1.014 339 S CB -1.295 61.797 63.200 -0.179 0.000 0.836 339 S HN 1.745 nan 8.310 nan 0.000 0.466 340 A N 0.678 123.488 122.820 -0.017 0.000 2.015 340 A HA -0.006 4.314 4.320 0.000 0.000 0.219 340 A C 2.480 180.144 177.584 0.134 0.000 1.163 340 A CA 1.236 53.319 52.037 0.077 0.000 0.646 340 A CB -1.576 17.480 19.000 0.092 0.000 0.806 340 A HN 0.724 nan 8.150 nan 0.000 0.448 341 C N -0.716 118.611 119.300 0.045 0.000 2.367 341 C HA -0.193 4.268 4.460 0.000 0.000 0.276 341 C C 2.821 177.896 174.990 0.140 0.000 1.195 341 C CA 1.639 60.689 59.018 0.053 0.000 1.756 341 C CB -1.531 26.266 27.740 0.095 0.000 2.046 341 C HN 0.712 nan 8.230 nan 0.000 0.453 342 V N -0.116 119.880 119.914 0.137 0.000 2.568 342 V HA -0.166 3.954 4.120 0.000 0.000 0.253 342 V C 1.922 178.064 176.094 0.080 0.000 1.072 342 V CA 2.003 64.360 62.300 0.095 0.000 1.084 342 V CB -0.987 30.862 31.823 0.043 0.000 0.676 342 V HN 0.639 nan 8.190 nan 0.000 0.469 343 L N -2.013 119.271 121.223 0.102 0.000 2.131 343 L HA 0.092 4.432 4.340 0.000 0.000 0.206 343 L C 2.541 179.461 176.870 0.083 0.000 1.087 343 L CA 1.207 56.085 54.840 0.063 0.000 0.767 343 L CB -0.606 41.470 42.059 0.029 0.000 0.917 343 L HN 0.239 nan 8.230 nan 0.000 0.441 344 F N 0.702 120.614 119.950 -0.063 0.000 2.171 344 F HA -0.186 4.341 4.527 0.000 0.000 0.300 344 F C 2.353 178.146 175.800 -0.011 0.000 1.090 344 F CA 1.399 59.345 58.000 -0.091 0.000 1.293 344 F CB -0.407 38.474 39.000 -0.198 0.000 1.013 344 F HN -0.064 nan 8.300 nan 0.000 0.486 345 I N -0.706 119.991 120.570 0.212 0.000 2.315 345 I HA -0.298 3.872 4.170 0.000 0.000 0.248 345 I C 2.278 178.471 176.117 0.127 0.000 1.117 345 I CA 1.064 62.462 61.300 0.164 0.000 1.404 345 I CB -0.566 37.523 38.000 0.148 0.000 1.071 345 I HN 0.103 nan 8.210 nan 0.000 0.419 346 L N 0.362 121.636 121.223 0.084 0.000 2.083 346 L HA -0.248 4.092 4.340 0.000 0.000 0.209 346 L C 2.280 179.264 176.870 0.190 0.000 1.083 346 L CA 1.390 56.278 54.840 0.079 0.000 0.752 346 L CB -0.570 41.495 42.059 0.009 0.000 0.899 346 L HN 0.284 nan 8.230 nan 0.000 0.433 347 D N -0.022 120.438 120.400 0.101 0.000 2.097 347 D HA -0.238 4.402 4.640 0.000 0.000 0.197 347 D C 2.035 178.382 176.300 0.078 0.000 0.984 347 D CA 1.198 55.231 54.000 0.055 0.000 0.826 347 D CB 0.178 40.937 40.800 -0.068 0.000 0.973 347 D HN 0.188 nan 8.370 nan 0.000 0.460 348 E N -0.100 120.162 120.200 0.104 0.000 2.077 348 E HA -0.180 4.170 4.350 0.000 0.000 0.193 348 E C 2.204 178.872 176.600 0.114 0.000 0.989 348 E CA 1.096 57.568 56.400 0.120 0.000 0.800 348 E CB -0.438 29.359 29.700 0.162 0.000 0.746 348 E HN 0.387 nan 8.360 nan 0.000 0.452 349 M N 0.220 119.904 119.600 0.141 0.000 2.132 349 M HA -0.181 4.299 4.480 0.000 0.000 0.263 349 M C 2.163 178.527 176.300 0.108 0.000 1.065 349 M CA 2.188 57.572 55.300 0.139 0.000 1.122 349 M CB -0.128 32.577 32.600 0.175 0.000 1.365 349 M HN 0.122 nan 8.290 nan 0.000 0.411 350 R N 0.015 120.596 120.500 0.135 0.000 2.115 350 R HA -0.055 4.285 4.340 0.000 0.000 0.230 350 R C 1.813 178.099 176.300 -0.024 0.000 1.111 350 R CA 1.535 57.631 56.100 -0.007 0.000 0.976 350 R CB -0.693 29.548 30.300 -0.097 0.000 0.870 350 R HN 0.316 nan 8.270 nan 0.000 0.445 351 K N 0.497 120.905 120.400 0.014 0.000 2.001 351 K HA -0.003 4.317 4.320 0.000 0.000 0.208 351 K C 1.979 178.586 176.600 0.011 0.000 1.048 351 K CA 1.227 57.518 56.287 0.007 0.000 0.932 351 K CB 0.002 32.516 32.500 0.024 0.000 0.715 351 K HN 0.002 nan 8.250 nan 0.000 0.437 352 K N 0.693 121.111 120.400 0.030 0.000 2.097 352 K HA -0.051 4.269 4.320 0.000 0.000 0.206 352 K C 2.202 178.809 176.600 0.012 0.000 1.049 352 K CA 1.210 57.515 56.287 0.030 0.000 0.933 352 K CB -0.302 32.227 32.500 0.049 0.000 0.717 352 K HN 0.011 nan 8.250 nan 0.000 0.442 353 S N 0.399 116.098 115.700 -0.001 0.000 2.382 353 S HA -0.086 4.384 4.470 0.000 0.000 0.228 353 S C 1.921 176.500 174.600 -0.035 0.000 1.027 353 S CA 1.585 59.771 58.200 -0.024 0.000 0.991 353 S CB -0.184 62.983 63.200 -0.055 0.000 0.823 353 S HN 0.375 nan 8.310 nan 0.000 0.469 354 T N 1.881 116.410 114.554 -0.040 0.000 2.942 354 T HA -0.001 4.349 4.350 0.000 0.000 0.265 354 T C 1.843 176.529 174.700 -0.024 0.000 1.062 354 T CA 0.806 62.881 62.100 -0.042 0.000 1.139 354 T CB -0.120 68.718 68.868 -0.050 0.000 0.883 354 T HN 0.397 nan 8.240 nan 0.000 0.468 355 Q N 0.873 120.665 119.800 -0.013 0.000 2.123 355 Q HA 0.049 4.389 4.340 0.000 0.000 0.199 355 Q C 1.438 177.437 176.000 -0.002 0.000 0.966 355 Q CA 0.724 56.525 55.803 -0.004 0.000 0.845 355 Q CB 0.084 28.826 28.738 0.006 0.000 0.907 355 Q HN 0.344 nan 8.270 nan 0.000 0.439 356 N N -0.233 118.467 118.700 -0.001 0.000 2.370 356 N HA 0.050 4.790 4.740 0.000 0.000 0.198 356 N C 0.245 175.752 175.510 -0.004 0.000 1.156 356 N CA 0.797 53.848 53.050 0.002 0.000 0.839 356 N CB 0.788 39.280 38.487 0.008 0.000 0.989 356 N HN 0.313 nan 8.380 nan 0.000 0.468 357 G N 0.909 109.703 108.800 -0.011 0.000 2.305 357 G HA2 -0.280 3.680 3.960 0.000 0.000 0.287 357 G HA3 -0.280 3.680 3.960 0.000 0.000 0.287 357 G C -0.015 174.875 174.900 -0.017 0.000 1.036 357 G CA 0.071 45.161 45.100 -0.015 0.000 0.887 357 G HN 0.166 nan 8.290 nan 0.000 0.505 358 L N -0.936 120.274 121.223 -0.021 0.000 2.475 358 L HA 0.422 4.763 4.340 0.000 0.000 0.253 358 L C 1.843 178.693 176.870 -0.035 0.000 1.198 358 L CA 0.258 55.085 54.840 -0.022 0.000 0.814 358 L CB 0.487 42.534 42.059 -0.021 0.000 1.134 358 L HN 0.187 nan 8.230 nan 0.000 0.478 359 K N -0.736 119.645 120.400 -0.032 0.000 2.365 359 K HA 0.040 4.360 4.320 0.000 0.000 0.197 359 K C 0.114 176.677 176.600 -0.063 0.000 1.042 359 K CA 0.702 56.964 56.287 -0.040 0.000 0.987 359 K CB 0.049 32.533 32.500 -0.027 0.000 0.779 359 K HN 0.850 nan 8.250 nan 0.000 0.484 360 T N -3.602 110.904 114.554 -0.080 0.000 2.864 360 T HA 0.103 4.454 4.350 0.000 0.000 0.299 360 T C 0.988 175.583 174.700 -0.175 0.000 1.166 360 T CA -0.720 61.306 62.100 -0.124 0.000 1.007 360 T CB 1.655 70.456 68.868 -0.113 0.000 1.219 360 T HN 0.029 nan 8.240 nan 0.000 0.506 361 T N -1.786 112.607 114.554 -0.268 0.000 3.051 361 T HA 0.176 4.526 4.350 0.000 0.000 0.269 361 T C 1.372 175.898 174.700 -0.291 0.000 1.127 361 T CA 0.707 62.591 62.100 -0.360 0.000 1.107 361 T CB -0.573 67.856 68.868 -0.731 0.000 0.898 361 T HN 1.068 nan 8.240 nan 0.000 0.517 362 G N 1.271 109.832 108.800 -0.399 0.000 4.464 362 G HA2 0.435 4.395 3.960 0.000 0.000 0.297 362 G HA3 0.435 4.395 3.960 0.000 0.000 0.297 362 G C -0.141 174.555 174.900 -0.340 0.000 1.342 362 G CA -0.795 43.812 45.100 -0.823 0.000 1.335 362 G HN 0.488 nan 8.290 nan 0.000 0.609 363 E N -0.608 119.512 120.200 -0.133 0.000 2.539 363 E HA -0.296 4.054 4.350 0.000 0.000 0.253 363 E C 1.514 178.121 176.600 0.011 0.000 1.145 363 E CA 0.547 56.942 56.400 -0.008 0.000 0.738 363 E CB -1.473 28.273 29.700 0.077 0.000 1.308 363 E HN 1.351 nan 8.360 nan 0.000 0.409 364 G N -0.732 108.050 108.800 -0.030 0.000 2.179 364 G HA2 -0.337 3.623 3.960 0.000 0.000 0.260 364 G HA3 -0.337 3.623 3.960 0.000 0.000 0.260 364 G C 0.313 175.231 174.900 0.030 0.000 0.977 364 G CA 0.646 45.743 45.100 -0.005 0.000 0.641 364 G HN 0.281 nan 8.290 nan 0.000 0.533 365 L N -0.351 120.918 121.223 0.077 0.000 2.400 365 L HA 0.583 4.923 4.340 0.000 0.000 0.264 365 L C 1.577 178.551 176.870 0.173 0.000 1.061 365 L CA -0.239 54.701 54.840 0.168 0.000 0.799 365 L CB 1.209 43.454 42.059 0.309 0.000 1.240 365 L HN 0.261 nan 8.230 nan 0.000 0.461 366 E N 0.588 120.867 120.200 0.132 0.000 2.045 366 E HA -0.026 4.324 4.350 0.000 0.000 0.190 366 E C -0.382 176.218 176.600 -0.000 0.000 0.968 366 E CA 0.417 56.780 56.400 -0.063 0.000 0.813 366 E CB 0.154 29.676 29.700 -0.296 0.000 0.780 366 E HN 0.479 nan 8.360 nan 0.000 0.455 367 W N -0.322 121.116 121.300 0.231 0.000 2.509 367 W HA 0.644 5.304 4.660 0.000 0.000 0.351 367 W C 0.260 176.521 176.519 -0.430 0.000 1.107 367 W CA -0.372 57.009 57.345 0.060 0.000 1.264 367 W CB 1.685 31.181 29.460 0.061 0.000 1.312 367 W HN 0.135 nan 8.180 nan 0.000 0.608 368 G N -0.254 108.153 108.800 -0.656 0.000 2.649 368 G HA2 0.552 4.512 3.960 0.000 0.000 0.290 368 G HA3 0.552 4.512 3.960 0.000 0.000 0.290 368 G C -2.310 172.203 174.900 -0.644 0.000 1.426 368 G CA -0.795 43.400 45.100 -1.508 0.000 0.794 368 G HN 0.561 nan 8.290 nan 0.000 0.483 369 V N 0.285 119.801 119.914 -0.664 0.000 2.789 369 V HA 0.815 4.935 4.120 0.000 0.000 0.311 369 V C -1.532 174.212 176.094 -0.584 0.000 1.073 369 V CA -0.911 61.039 62.300 -0.582 0.000 0.921 369 V CB 1.819 33.235 31.823 -0.678 0.000 1.009 369 V HN 0.915 nan 8.190 nan 0.000 0.426 370 L N 6.694 127.567 121.223 -0.584 0.000 2.356 370 L HA 0.736 5.076 4.340 0.000 0.000 0.277 370 L C -1.666 174.886 176.870 -0.530 0.000 0.996 370 L CA -0.456 54.149 54.840 -0.393 0.000 0.822 370 L CB 1.311 43.218 42.059 -0.253 0.000 1.256 370 L HN 0.582 nan 8.230 nan 0.000 0.413 371 F N 2.938 122.787 119.950 -0.169 0.000 2.507 371 F HA 0.769 5.296 4.527 0.000 0.000 0.325 371 F C 0.805 176.267 175.800 -0.564 0.000 1.116 371 F CA -0.539 57.270 58.000 -0.318 0.000 0.930 371 F CB 2.361 41.197 39.000 -0.274 0.000 1.146 371 F HN 0.629 nan 8.300 nan 0.000 0.447 372 G N 2.704 111.331 108.800 -0.288 0.000 2.452 372 G HA2 0.688 4.649 3.960 0.000 0.000 0.324 372 G HA3 0.688 4.649 3.960 0.000 0.000 0.324 372 G C -1.850 172.875 174.900 -0.291 0.000 1.214 372 G CA -0.432 44.491 45.100 -0.295 0.000 0.947 372 G HN 0.297 nan 8.290 nan 0.000 0.478 373 F N 0.367 120.431 119.950 0.191 0.000 2.565 373 F HA 0.869 5.396 4.527 0.000 0.000 0.313 373 F C 0.600 176.520 175.800 0.200 0.000 1.091 373 F CA -0.769 57.351 58.000 0.199 0.000 0.915 373 F CB 2.460 41.589 39.000 0.216 0.000 1.208 373 F HN 0.879 nan 8.300 nan 0.000 0.453 374 G N 0.797 109.890 108.800 0.489 0.000 2.494 374 G HA2 0.527 4.487 3.960 0.000 0.000 0.308 374 G HA3 0.527 4.487 3.960 0.000 0.000 0.308 374 G C -3.394 171.750 174.900 0.406 0.000 1.263 374 G CA -1.322 44.034 45.100 0.426 0.000 0.840 374 G HN 0.266 nan 8.290 nan 0.000 0.479 375 P HA 0.247 nan 4.420 nan 0.000 0.261 375 P C 0.815 178.268 177.300 0.254 0.000 1.158 375 P CA 2.232 65.495 63.100 0.273 0.000 0.758 375 P CB 0.803 32.641 31.700 0.230 0.000 0.763 376 G N 2.482 111.372 108.800 0.151 0.000 4.278 376 G HA2 -0.117 3.843 3.960 0.000 0.000 0.160 376 G HA3 -0.117 3.843 3.960 0.000 0.000 0.160 376 G C -0.515 174.415 174.900 0.051 0.000 2.002 376 G CA -0.339 44.806 45.100 0.075 0.000 1.013 376 G HN 0.615 nan 8.290 nan 0.000 0.315 377 L N 2.935 124.188 121.223 0.051 0.000 2.380 377 L HA 0.699 5.039 4.340 0.000 0.000 0.273 377 L C -0.077 176.805 176.870 0.019 0.000 1.138 377 L CA 0.118 55.002 54.840 0.072 0.000 0.832 377 L CB 1.387 43.486 42.059 0.067 0.000 1.124 377 L HN 0.304 nan 8.230 nan 0.000 0.454 378 T N 5.981 120.534 114.554 -0.003 0.000 2.895 378 T HA 0.592 4.942 4.350 0.000 0.000 0.283 378 T C -0.335 174.333 174.700 -0.053 0.000 1.014 378 T CA -0.257 61.721 62.100 -0.203 0.000 1.037 378 T CB 1.163 69.550 68.868 -0.802 0.000 1.006 378 T HN 0.430 nan 8.240 nan 0.000 0.468 379 I N 2.426 122.967 120.570 -0.049 0.000 2.447 379 I HA 0.314 4.484 4.170 0.000 0.000 0.287 379 I C -0.159 175.985 176.117 0.045 0.000 1.023 379 I CA -0.757 60.633 61.300 0.151 0.000 1.083 379 I CB 1.764 39.887 38.000 0.205 0.000 1.245 379 I HN 0.395 nan 8.210 nan 0.000 0.434 380 E N 4.567 124.804 120.200 0.061 0.000 2.191 380 E HA 0.477 4.827 4.350 0.000 0.000 0.278 380 E C -0.877 175.748 176.600 0.042 0.000 0.972 380 E CA -0.384 56.012 56.400 -0.008 0.000 0.804 380 E CB 2.465 32.162 29.700 -0.006 0.000 1.110 380 E HN 0.420 nan 8.360 nan 0.000 0.394 381 T N 1.474 115.997 114.554 -0.052 0.000 2.824 381 T HA 0.447 4.797 4.350 0.000 0.000 0.282 381 T C -0.500 174.058 174.700 -0.236 0.000 0.993 381 T CA -0.568 61.439 62.100 -0.154 0.000 0.967 381 T CB 1.385 70.251 68.868 -0.004 0.000 0.960 381 T HN 0.094 nan 8.240 nan 0.000 0.441 382 V N 3.499 123.225 119.914 -0.312 0.000 2.482 382 V HA 0.386 4.506 4.120 0.000 0.000 0.295 382 V C -0.198 175.756 176.094 -0.233 0.000 1.026 382 V CA -0.874 61.291 62.300 -0.225 0.000 0.856 382 V CB 1.829 33.534 31.823 -0.197 0.000 1.001 382 V HN 0.724 nan 8.190 nan 0.000 0.424 383 V N 6.847 126.694 119.914 -0.112 0.000 2.432 383 V HA 0.474 4.594 4.120 0.000 0.000 0.275 383 V C 0.007 176.105 176.094 0.006 0.000 1.043 383 V CA -0.111 62.113 62.300 -0.126 0.000 0.925 383 V CB 1.276 32.993 31.823 -0.176 0.000 0.985 383 V HN 0.638 nan 8.190 nan 0.000 0.466 384 L N 4.969 126.200 121.223 0.013 0.000 2.303 384 L HA 0.743 5.083 4.340 0.000 0.000 0.266 384 L C -0.159 176.896 176.870 0.308 0.000 1.011 384 L CA -0.836 54.084 54.840 0.133 0.000 0.818 384 L CB 2.094 44.191 42.059 0.063 0.000 1.326 384 L HN 0.539 nan 8.230 nan 0.000 0.435 385 R N 0.261 120.965 120.500 0.341 0.000 2.621 385 R HA 0.523 4.863 4.340 0.000 0.000 0.292 385 R C -0.440 176.069 176.300 0.348 0.000 0.969 385 R CA -0.387 55.832 56.100 0.199 0.000 0.887 385 R CB 1.961 32.180 30.300 -0.134 0.000 1.180 385 R HN 0.835 nan 8.270 nan 0.000 0.450 386 S N 1.637 117.533 115.700 0.326 0.000 2.641 386 S HA 0.455 4.925 4.470 0.000 0.000 0.261 386 S C -0.189 174.384 174.600 -0.045 0.000 1.257 386 S CA -0.654 57.636 58.200 0.150 0.000 0.983 386 S CB 1.372 64.550 63.200 -0.037 0.000 0.990 386 S HN 0.282 nan 8.310 nan 0.000 0.572 387 V N 0.741 120.554 119.914 -0.169 0.000 2.680 387 V HA 0.699 4.819 4.120 0.000 0.000 0.309 387 V C 0.410 176.412 176.094 -0.153 0.000 1.052 387 V CA -0.752 61.455 62.300 -0.156 0.000 0.908 387 V CB 1.444 33.156 31.823 -0.184 0.000 1.001 387 V HN 1.217 nan 8.190 nan 0.000 0.431 388 A N 5.878 128.631 122.820 -0.111 0.000 2.488 388 A HA 0.634 4.954 4.320 0.000 0.000 0.249 388 A C -0.113 177.414 177.584 -0.095 0.000 1.083 388 A CA 0.106 52.087 52.037 -0.093 0.000 0.768 388 A CB -0.227 18.732 19.000 -0.069 0.000 1.017 388 A HN 0.821 nan 8.150 nan 0.000 0.496 389 I N 0.000 120.515 120.570 -0.091 0.000 2.984 389 I HA 0.000 4.170 4.170 0.000 0.000 0.288 389 I CA 0.000 61.250 61.300 -0.083 0.000 1.566 389 I CB 0.000 37.941 38.000 -0.098 0.000 1.214 389 I HN 0.000 nan 8.210 nan 0.000 0.494