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_C 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 1.922 117.623 115.700 0.000 0.000 2.536 3 S HA 0.754 5.222 4.470 -0.002 0.000 0.298 3 S C 0.716 175.317 174.600 0.001 0.000 1.083 3 S CA -0.124 58.076 58.200 0.001 0.000 0.995 3 S CB 1.688 64.888 63.200 0.001 0.000 1.058 3 S HN 1.623 nan 8.310 nan 0.000 0.488 4 V N 2.300 122.215 119.914 0.001 0.000 2.282 4 V HA -0.201 3.918 4.120 -0.002 0.000 0.249 4 V C 2.907 179.002 176.094 0.003 0.000 1.057 4 V CA 2.526 64.827 62.300 0.002 0.000 1.032 4 V CB -1.406 30.419 31.823 0.002 0.000 0.645 4 V HN 1.040 nan 8.190 nan 0.000 0.447 5 S N -0.779 114.922 115.700 0.002 0.000 2.392 5 S HA -0.289 4.179 4.470 -0.002 0.000 0.232 5 S C 1.968 176.570 174.600 0.003 0.000 1.041 5 S CA 2.201 60.403 58.200 0.003 0.000 1.026 5 S CB -0.297 62.905 63.200 0.003 0.000 0.845 5 S HN 0.759 nan 8.310 nan 0.000 0.465 6 E N -0.145 120.057 120.200 0.003 0.000 2.158 6 E HA 0.043 4.392 4.350 -0.002 0.000 0.191 6 E C 2.031 178.633 176.600 0.004 0.000 0.982 6 E CA 0.913 57.315 56.400 0.003 0.000 0.823 6 E CB -0.126 29.576 29.700 0.003 0.000 0.766 6 E HN 0.562 nan 8.360 nan 0.000 0.468 7 I N 0.901 121.473 120.570 0.004 0.000 2.286 7 I HA -0.252 3.916 4.170 -0.002 0.000 0.248 7 I C 2.579 178.700 176.117 0.006 0.000 1.115 7 I CA 0.772 62.075 61.300 0.004 0.000 1.392 7 I CB -0.069 37.933 38.000 0.003 0.000 1.065 7 I HN -0.014 nan 8.210 nan 0.000 0.418 8 R N 1.723 122.226 120.500 0.006 0.000 2.070 8 R HA -0.210 4.128 4.340 -0.002 0.000 0.233 8 R C 2.279 178.583 176.300 0.008 0.000 1.137 8 R CA 1.826 57.930 56.100 0.007 0.000 0.945 8 R CB -0.417 29.886 30.300 0.006 0.000 0.845 8 R HN 0.156 nan 8.270 nan 0.000 0.430 9 K N -0.646 119.758 120.400 0.007 0.000 2.103 9 K HA -0.122 4.197 4.320 -0.002 0.000 0.207 9 K C 1.487 178.092 176.600 0.008 0.000 1.048 9 K CA 1.658 57.949 56.287 0.007 0.000 0.930 9 K CB -0.174 32.329 32.500 0.006 0.000 0.716 9 K HN 0.307 nan 8.250 nan 0.000 0.444 10 A N 0.206 123.031 122.820 0.008 0.000 2.218 10 A HA -0.011 4.307 4.320 -0.002 0.000 0.209 10 A C 1.767 179.358 177.584 0.013 0.000 1.168 10 A CA 0.354 52.397 52.037 0.010 0.000 0.804 10 A CB -0.019 18.986 19.000 0.008 0.000 0.834 10 A HN 0.446 nan 8.150 nan 0.000 0.482 11 Q N 0.090 119.898 119.800 0.013 0.000 2.339 11 Q HA 0.008 4.347 4.340 -0.002 0.000 0.205 11 Q C 0.994 177.005 176.000 0.019 0.000 0.925 11 Q CA -0.031 55.782 55.803 0.017 0.000 0.898 11 Q CB 0.156 28.904 28.738 0.017 0.000 1.013 11 Q HN 0.810 nan 8.270 nan 0.000 0.504 12 R N -0.541 119.967 120.500 0.014 0.000 2.583 12 R HA 0.605 4.944 4.340 -0.002 0.000 0.268 12 R C -0.499 175.807 176.300 0.011 0.000 1.101 12 R CA -0.062 56.045 56.100 0.011 0.000 1.180 12 R CB 0.619 30.923 30.300 0.007 0.000 1.128 12 R HN -0.066 nan 8.270 nan 0.000 0.568 13 A N 0.479 123.302 122.820 0.005 0.000 2.252 13 A HA 0.199 4.517 4.320 -0.002 0.000 0.305 13 A C 0.415 178.003 177.584 0.007 0.000 1.097 13 A CA -0.569 51.471 52.037 0.006 0.000 0.849 13 A CB 1.070 20.068 19.000 -0.004 0.000 1.142 13 A HN 1.002 nan 8.150 nan 0.000 0.499 14 E N 0.054 120.260 120.200 0.010 0.000 2.075 14 E HA 0.208 4.556 4.350 -0.002 0.000 0.193 14 E C 1.165 177.773 176.600 0.014 0.000 0.950 14 E CA 0.575 56.982 56.400 0.012 0.000 0.859 14 E CB 0.096 29.805 29.700 0.014 0.000 0.846 14 E HN 0.808 nan 8.360 nan 0.000 0.467 15 G N 1.187 109.996 108.800 0.015 0.000 2.557 15 G HA2 0.319 4.278 3.960 -0.002 0.000 0.302 15 G HA3 0.319 4.278 3.960 -0.002 0.000 0.302 15 G C -2.496 172.415 174.900 0.017 0.000 1.311 15 G CA -1.066 44.045 45.100 0.019 0.000 1.030 15 G HN 0.067 nan 8.290 nan 0.000 0.509 16 P HA 0.227 nan 4.420 nan 0.000 0.266 16 P C 0.004 177.313 177.300 0.014 0.000 1.195 16 P CA 0.078 63.195 63.100 0.028 0.000 0.768 16 P CB 0.730 32.462 31.700 0.053 0.000 0.838 17 A N 3.508 126.328 122.820 0.000 0.000 2.546 17 A HA 0.281 4.600 4.320 -0.002 0.000 0.243 17 A C 0.419 178.002 177.584 -0.001 0.000 1.063 17 A CA 0.644 52.669 52.037 -0.020 0.000 0.757 17 A CB -0.715 18.261 19.000 -0.040 0.000 0.991 17 A HN 0.541 nan 8.150 nan 0.000 0.503 18 T N 3.278 117.826 114.554 -0.010 0.000 2.824 18 T HA 0.472 4.820 4.350 -0.002 0.000 0.282 18 T C -0.049 174.644 174.700 -0.012 0.000 0.993 18 T CA -0.170 61.934 62.100 0.008 0.000 0.967 18 T CB 0.916 69.790 68.868 0.010 0.000 0.960 18 T HN 0.463 nan 8.240 nan 0.000 0.441 19 I N 3.933 124.520 120.570 0.027 0.000 2.379 19 I HA 0.165 4.333 4.170 -0.002 0.000 0.290 19 I C 0.882 176.992 176.117 -0.012 0.000 1.063 19 I CA -0.059 61.247 61.300 0.010 0.000 1.351 19 I CB 0.723 38.784 38.000 0.101 0.000 1.410 19 I HN 0.582 nan 8.210 nan 0.000 0.505 20 L N 6.624 127.806 121.223 -0.069 0.000 2.590 20 L HA 0.483 4.821 4.340 -0.002 0.000 0.227 20 L C 0.650 177.504 176.870 -0.027 0.000 1.099 20 L CA 0.046 54.861 54.840 -0.043 0.000 0.872 20 L CB 0.020 42.046 42.059 -0.056 0.000 1.088 20 L HN 0.717 nan 8.230 nan 0.000 0.479 21 A N 0.432 123.212 122.820 -0.068 0.000 2.599 21 A HA 0.749 5.067 4.320 -0.002 0.000 0.294 21 A C -1.486 176.063 177.584 -0.059 0.000 1.055 21 A CA -0.380 51.634 52.037 -0.038 0.000 0.683 21 A CB 1.272 20.273 19.000 0.003 0.000 1.278 21 A HN 0.011 nan 8.150 nan 0.000 0.412 22 I N 0.662 121.202 120.570 -0.050 0.000 2.569 22 I HA 0.674 4.843 4.170 -0.002 0.000 0.290 22 I C 0.256 176.310 176.117 -0.105 0.000 1.088 22 I CA -0.609 60.644 61.300 -0.077 0.000 1.047 22 I CB 2.643 40.611 38.000 -0.053 0.000 1.237 22 I HN 0.931 nan 8.210 nan 0.000 0.421 23 G N 2.674 111.385 108.800 -0.149 0.000 2.682 23 G HA2 0.728 4.686 3.960 -0.002 0.000 0.300 23 G HA3 0.728 4.686 3.960 -0.002 0.000 0.300 23 G C -0.937 173.798 174.900 -0.277 0.000 1.391 23 G CA -0.458 44.541 45.100 -0.169 0.000 0.990 23 G HN 0.613 nan 8.290 nan 0.000 0.501 24 T N -1.766 112.573 114.554 -0.358 0.000 2.907 24 T HA 0.930 5.279 4.350 -0.002 0.000 0.290 24 T C -0.298 174.235 174.700 -0.279 0.000 1.066 24 T CA -0.388 61.381 62.100 -0.551 0.000 1.012 24 T CB 2.164 70.224 68.868 -1.347 0.000 1.184 24 T HN 2.076 nan 8.240 nan 0.000 0.522 25 A N 1.065 123.798 122.820 -0.144 0.000 2.605 25 A HA 0.799 5.117 4.320 -0.002 0.000 0.294 25 A C -1.585 176.057 177.584 0.098 0.000 1.062 25 A CA -1.110 50.920 52.037 -0.013 0.000 0.682 25 A CB 1.165 20.155 19.000 -0.017 0.000 1.278 25 A HN 0.949 nan 8.150 nan 0.000 0.410 26 N N 0.420 119.141 118.700 0.035 0.000 2.396 26 N HA 0.694 5.432 4.740 -0.002 0.000 0.275 26 N C -3.149 172.401 175.510 0.066 0.000 1.218 26 N CA -1.205 51.872 53.050 0.045 0.000 0.812 26 N CB 2.002 40.412 38.487 -0.128 0.000 1.592 26 N HN 0.397 nan 8.380 nan 0.000 0.480 27 P HA 0.078 nan 4.420 nan 0.000 0.270 27 P C 0.001 177.423 177.300 0.204 0.000 1.223 27 P CA -0.132 63.077 63.100 0.181 0.000 0.785 27 P CB 0.592 32.429 31.700 0.229 0.000 0.923 28 A N 2.287 125.201 122.820 0.156 0.000 1.930 28 A HA -0.147 4.172 4.320 -0.002 0.000 0.217 28 A C 1.198 178.903 177.584 0.201 0.000 1.175 28 A CA 1.094 53.227 52.037 0.161 0.000 0.627 28 A CB -1.187 17.871 19.000 0.098 0.000 0.815 28 A HN 0.664 nan 8.150 nan 0.000 0.443 29 N N 0.131 118.913 118.700 0.137 0.000 2.418 29 N HA 0.053 4.792 4.740 -0.002 0.000 0.277 29 N C -0.684 174.841 175.510 0.025 0.000 1.317 29 N CA 0.139 53.225 53.050 0.061 0.000 0.922 29 N CB -0.217 38.273 38.487 0.004 0.000 1.194 29 N HN 0.310 nan 8.380 nan 0.000 0.485 30 C N 5.296 124.563 119.300 -0.054 0.000 2.265 30 C HA 0.536 4.995 4.460 -0.002 0.000 0.332 30 C C -0.351 174.472 174.990 -0.279 0.000 1.248 30 C CA -0.639 58.191 59.018 -0.315 0.000 1.727 30 C CB -0.998 26.584 27.740 -0.265 0.000 2.348 30 C HN 0.483 nan 8.230 nan 0.000 0.519 31 V N 7.704 127.414 119.914 -0.340 0.000 2.347 31 V HA 0.343 4.462 4.120 -0.002 0.000 0.280 31 V C 0.172 176.124 176.094 -0.236 0.000 1.021 31 V CA -0.357 61.785 62.300 -0.264 0.000 0.847 31 V CB 1.136 32.788 31.823 -0.286 0.000 0.990 31 V HN 0.765 nan 8.190 nan 0.000 0.444 32 E N 2.887 123.004 120.200 -0.140 0.000 2.384 32 E HA 0.042 4.390 4.350 -0.002 0.000 0.266 32 E C 0.696 177.266 176.600 -0.051 0.000 1.012 32 E CA -0.003 56.337 56.400 -0.100 0.000 0.901 32 E CB 1.450 31.120 29.700 -0.049 0.000 0.967 32 E HN 0.664 nan 8.360 nan 0.000 0.435 33 Q N 2.303 122.057 119.800 -0.077 0.000 2.079 33 Q HA -0.154 4.185 4.340 -0.002 0.000 0.200 33 Q C 1.863 177.876 176.000 0.021 0.000 0.974 33 Q CA 2.157 57.931 55.803 -0.048 0.000 0.840 33 Q CB -0.178 28.505 28.738 -0.092 0.000 0.898 33 Q HN 0.604 nan 8.270 nan 0.000 0.430 34 S N -1.123 114.580 115.700 0.004 0.000 2.383 34 S HA -0.172 4.296 4.470 -0.002 0.000 0.229 34 S C 1.827 176.464 174.600 0.061 0.000 1.030 34 S CA 1.593 59.802 58.200 0.016 0.000 1.002 34 S CB -0.985 62.217 63.200 0.002 0.000 0.829 34 S HN 0.570 nan 8.310 nan 0.000 0.467 35 T N -3.163 111.449 114.554 0.096 0.000 3.105 35 T HA 0.257 4.605 4.350 -0.002 0.000 0.253 35 T C 1.127 175.977 174.700 0.250 0.000 1.047 35 T CA -0.349 61.834 62.100 0.139 0.000 0.944 35 T CB -0.481 68.457 68.868 0.115 0.000 1.016 35 T HN 0.332 nan 8.240 nan 0.000 0.544 36 Y N 3.268 123.647 120.300 0.131 0.000 2.200 36 Y HA 0.138 4.686 4.550 -0.002 0.000 0.290 36 Y C -1.070 175.120 175.900 0.483 0.000 1.137 36 Y CA 0.676 58.932 58.100 0.259 0.000 1.163 36 Y CB -1.088 37.471 38.460 0.164 0.000 0.988 36 Y HN 0.234 nan 8.280 nan 0.000 0.518 37 P HA -0.164 nan 4.420 nan 0.000 0.215 37 P C 1.288 178.792 177.300 0.340 0.000 1.157 37 P CA 2.311 65.707 63.100 0.493 0.000 0.874 37 P CB 0.037 31.906 31.700 0.281 0.000 0.790 38 D N -1.594 118.933 120.400 0.212 0.000 2.104 38 D HA -0.175 4.464 4.640 -0.002 0.000 0.194 38 D C 1.770 178.173 176.300 0.173 0.000 0.994 38 D CA 1.066 55.159 54.000 0.155 0.000 0.830 38 D CB -0.967 39.910 40.800 0.127 0.000 0.959 38 D HN 0.135 nan 8.370 nan 0.000 0.452 39 F N 0.392 120.389 119.950 0.078 0.000 2.075 39 F HA -0.275 4.250 4.527 -0.002 0.000 0.297 39 F C 2.396 178.207 175.800 0.017 0.000 1.113 39 F CA 1.255 59.286 58.000 0.051 0.000 1.218 39 F CB -0.484 38.566 39.000 0.082 0.000 0.984 39 F HN -0.069 nan 8.300 nan 0.000 0.472 40 Y N -0.090 120.182 120.300 -0.046 0.000 2.128 40 Y HA -0.259 4.289 4.550 -0.002 0.000 0.284 40 Y C 1.946 177.736 175.900 -0.183 0.000 1.154 40 Y CA 1.865 59.858 58.100 -0.178 0.000 1.149 40 Y CB -0.997 37.216 38.460 -0.412 0.000 0.976 40 Y HN 0.098 nan 8.280 nan 0.000 0.505 41 F N 0.503 120.277 119.950 -0.294 0.000 2.407 41 F HA -0.051 4.475 4.527 -0.002 0.000 0.299 41 F C 2.446 178.069 175.800 -0.294 0.000 1.097 41 F CA 1.333 59.115 58.000 -0.364 0.000 1.422 41 F CB -0.410 38.473 39.000 -0.194 0.000 1.067 41 F HN 0.019 nan 8.300 nan 0.000 0.539 42 K N 0.400 120.725 120.400 -0.124 0.000 2.005 42 K HA -0.123 4.195 4.320 -0.002 0.000 0.206 42 K C 2.135 178.590 176.600 -0.242 0.000 1.044 42 K CA 1.120 57.311 56.287 -0.160 0.000 0.942 42 K CB -0.556 31.842 32.500 -0.171 0.000 0.727 42 K HN 0.190 nan 8.250 nan 0.000 0.439 43 I N 1.983 122.326 120.570 -0.378 0.000 2.567 43 I HA -0.180 3.988 4.170 -0.002 0.000 0.257 43 I C 1.466 177.466 176.117 -0.195 0.000 1.184 43 I CA 1.571 62.685 61.300 -0.309 0.000 1.451 43 I CB -0.249 37.515 38.000 -0.394 0.000 1.089 43 I HN 0.293 nan 8.210 nan 0.000 0.441 44 T N -2.916 111.462 114.554 -0.293 0.000 3.223 44 T HA 0.224 4.573 4.350 -0.002 0.000 0.259 44 T C 0.543 175.096 174.700 -0.245 0.000 1.015 44 T CA -0.005 61.914 62.100 -0.302 0.000 0.908 44 T CB -1.311 67.180 68.868 -0.627 0.000 1.054 44 T HN 0.439 nan 8.240 nan 0.000 0.567 45 N N 0.927 119.528 118.700 -0.164 0.000 2.707 45 N HA -0.162 4.577 4.740 -0.002 0.000 0.253 45 N C -0.049 175.446 175.510 -0.025 0.000 0.998 45 N CA 0.785 53.795 53.050 -0.066 0.000 0.751 45 N CB -1.373 37.098 38.487 -0.026 0.000 0.920 45 N HN 0.431 nan 8.380 nan 0.000 0.539 46 S N -0.866 114.752 115.700 -0.136 0.000 2.741 46 S HA 0.103 4.571 4.470 -0.002 0.000 0.247 46 S C 0.915 175.463 174.600 -0.087 0.000 1.050 46 S CA -0.626 57.430 58.200 -0.240 0.000 1.025 46 S CB 0.478 63.396 63.200 -0.471 0.000 0.897 46 S HN 0.347 nan 8.310 nan 0.000 0.508 47 E N 1.607 121.840 120.200 0.055 0.000 2.331 47 E HA -0.192 4.156 4.350 -0.002 0.000 0.199 47 E C 1.670 178.314 176.600 0.075 0.000 1.008 47 E CA 1.043 57.495 56.400 0.086 0.000 0.843 47 E CB -0.139 29.606 29.700 0.075 0.000 0.761 47 E HN 0.739 nan 8.360 nan 0.000 0.507 48 H N -0.207 118.887 119.070 0.041 0.000 2.535 48 H HA 0.125 4.679 4.556 -0.002 0.000 0.273 48 H C 0.579 175.930 175.328 0.038 0.000 0.983 48 H CA 0.307 56.370 56.048 0.025 0.000 1.238 48 H CB 0.062 29.829 29.762 0.008 0.000 1.412 48 H HN -0.150 nan 8.280 nan 0.000 0.562 49 K N 3.007 123.207 120.400 -0.334 0.000 3.006 49 K HA 0.025 4.343 4.320 -0.002 0.000 0.265 49 K C 1.252 177.822 176.600 -0.049 0.000 1.279 49 K CA 0.493 56.692 56.287 -0.147 0.000 1.229 49 K CB -0.270 32.168 32.500 -0.104 0.000 1.555 49 K HN 0.545 nan 8.250 nan 0.000 0.300 50 T N -2.472 112.053 114.554 -0.048 0.000 2.737 50 T HA -0.264 4.085 4.350 -0.002 0.000 0.269 50 T C 1.681 176.329 174.700 -0.087 0.000 1.040 50 T CA 1.532 63.589 62.100 -0.072 0.000 1.142 50 T CB 0.055 68.903 68.868 -0.033 0.000 0.861 50 T HN 0.534 nan 8.240 nan 0.000 0.456 51 E N 0.030 120.201 120.200 -0.049 0.000 2.112 51 E HA -0.023 4.326 4.350 -0.002 0.000 0.190 51 E C 2.137 178.715 176.600 -0.038 0.000 0.979 51 E CA 0.558 56.933 56.400 -0.040 0.000 0.814 51 E CB -0.176 29.512 29.700 -0.019 0.000 0.762 51 E HN 0.441 nan 8.360 nan 0.000 0.460 52 L N 1.657 122.873 121.223 -0.011 0.000 2.141 52 L HA -0.101 4.237 4.340 -0.002 0.000 0.209 52 L C 2.237 179.090 176.870 -0.029 0.000 1.094 52 L CA 1.728 56.605 54.840 0.061 0.000 0.763 52 L CB -0.366 41.792 42.059 0.164 0.000 0.908 52 L HN -0.011 nan 8.230 nan 0.000 0.437 53 K N -0.782 119.387 120.400 -0.385 0.000 2.097 53 K HA -0.182 4.136 4.320 -0.002 0.000 0.206 53 K C 1.931 178.325 176.600 -0.344 0.000 1.049 53 K CA 1.341 57.042 56.287 -0.977 0.000 0.933 53 K CB -0.006 31.899 32.500 -0.992 0.000 0.717 53 K HN 0.355 nan 8.250 nan 0.000 0.442 54 E N 0.865 120.955 120.200 -0.183 0.000 2.051 54 E HA -0.221 4.128 4.350 -0.002 0.000 0.192 54 E C 1.956 178.538 176.600 -0.029 0.000 0.991 54 E CA 1.167 57.514 56.400 -0.088 0.000 0.799 54 E CB -0.100 29.563 29.700 -0.062 0.000 0.748 54 E HN 0.130 nan 8.360 nan 0.000 0.449 55 K N 0.808 121.212 120.400 0.008 0.000 2.103 55 K HA -0.153 4.165 4.320 -0.002 0.000 0.207 55 K C 1.876 178.548 176.600 0.119 0.000 1.048 55 K CA 0.946 57.266 56.287 0.055 0.000 0.930 55 K CB -0.683 31.860 32.500 0.073 0.000 0.716 55 K HN 0.052 nan 8.250 nan 0.000 0.444 56 F N 1.152 121.100 119.950 -0.005 0.000 2.206 56 F HA -0.046 4.479 4.527 -0.002 0.000 0.298 56 F C 2.241 178.054 175.800 0.020 0.000 1.090 56 F CA 1.597 59.632 58.000 0.059 0.000 1.323 56 F CB -0.452 38.676 39.000 0.213 0.000 1.028 56 F HN 0.196 nan 8.300 nan 0.000 0.492 57 Q N 0.364 120.153 119.800 -0.018 0.000 2.170 57 Q HA -0.168 4.170 4.340 -0.002 0.000 0.203 57 Q C 2.337 178.267 176.000 -0.115 0.000 0.976 57 Q CA 1.310 57.055 55.803 -0.098 0.000 0.858 57 Q CB -0.342 28.362 28.738 -0.056 0.000 0.907 57 Q HN 0.071 nan 8.270 nan 0.000 0.433 58 R N -0.072 120.383 120.500 -0.075 0.000 2.070 58 R HA -0.052 4.286 4.340 -0.002 0.000 0.233 58 R C 2.093 178.340 176.300 -0.089 0.000 1.137 58 R CA 2.004 58.067 56.100 -0.062 0.000 0.945 58 R CB -0.611 29.672 30.300 -0.029 0.000 0.845 58 R HN 0.458 nan 8.270 nan 0.000 0.430 59 M N -0.693 118.842 119.600 -0.109 0.000 2.065 59 M HA -0.244 4.235 4.480 -0.002 0.000 0.259 59 M C 2.673 178.852 176.300 -0.202 0.000 1.069 59 M CA 1.831 57.053 55.300 -0.131 0.000 1.110 59 M CB -0.572 31.959 32.600 -0.116 0.000 1.328 59 M HN 0.130 nan 8.290 nan 0.000 0.405 60 C N 0.799 119.893 119.300 -0.344 0.000 2.411 60 C HA -0.157 4.302 4.460 -0.002 0.000 0.279 60 C C 2.159 177.050 174.990 -0.165 0.000 1.288 60 C CA 0.935 59.770 59.018 -0.305 0.000 1.764 60 C CB -1.146 26.368 27.740 -0.376 0.000 1.974 60 C HN 0.539 nan 8.230 nan 0.000 0.498 61 D N 0.413 120.736 120.400 -0.129 0.000 2.234 61 D HA -0.051 4.587 4.640 -0.002 0.000 0.205 61 D C 1.952 178.212 176.300 -0.067 0.000 0.962 61 D CA 0.960 54.911 54.000 -0.082 0.000 0.855 61 D CB -0.286 40.476 40.800 -0.064 0.000 0.951 61 D HN 0.541 nan 8.370 nan 0.000 0.500 62 K N 0.313 120.671 120.400 -0.070 0.000 2.393 62 K HA 0.052 4.371 4.320 -0.002 0.000 0.193 62 K C 1.925 178.495 176.600 -0.051 0.000 1.026 62 K CA 0.153 56.409 56.287 -0.051 0.000 1.064 62 K CB 0.386 32.861 32.500 -0.043 0.000 0.833 62 K HN -0.016 nan 8.250 nan 0.000 0.521 63 S N 1.047 116.705 115.700 -0.069 0.000 2.419 63 S HA -0.160 4.308 4.470 -0.002 0.000 0.233 63 S C 1.188 175.761 174.600 -0.046 0.000 1.016 63 S CA 0.754 58.916 58.200 -0.065 0.000 0.974 63 S CB -0.259 62.884 63.200 -0.096 0.000 0.786 63 S HN 0.266 nan 8.310 nan 0.000 0.492 64 M N -0.572 119.001 119.600 -0.045 0.000 2.818 64 M HA -0.109 4.370 4.480 -0.002 0.000 0.204 64 M C -0.675 175.605 176.300 -0.034 0.000 0.552 64 M CA 0.570 55.851 55.300 -0.032 0.000 0.687 64 M CB -2.665 29.923 32.600 -0.019 0.000 2.512 64 M HN 0.499 nan 8.290 nan 0.000 0.563 65 I N -0.344 120.195 120.570 -0.051 0.000 2.406 65 I HA 0.194 4.362 4.170 -0.002 0.000 0.290 65 I C 1.266 177.337 176.117 -0.077 0.000 0.999 65 I CA -0.457 60.807 61.300 -0.061 0.000 1.124 65 I CB 1.882 39.837 38.000 -0.075 0.000 1.289 65 I HN 0.145 nan 8.210 nan 0.000 0.441 66 K N 5.385 125.737 120.400 -0.081 0.000 2.166 66 K HA 0.165 4.484 4.320 -0.002 0.000 0.201 66 K C 0.224 176.748 176.600 -0.127 0.000 1.052 66 K CA 0.629 56.863 56.287 -0.088 0.000 0.969 66 K CB 0.399 32.853 32.500 -0.076 0.000 0.761 66 K HN 0.588 nan 8.250 nan 0.000 0.459 67 R N -0.243 120.157 120.500 -0.167 0.000 2.712 67 R HA 0.458 4.796 4.340 -0.002 0.000 0.272 67 R C -1.358 174.770 176.300 -0.288 0.000 1.032 67 R CA -0.997 54.952 56.100 -0.252 0.000 0.874 67 R CB 1.418 31.535 30.300 -0.306 0.000 1.256 67 R HN -0.152 nan 8.270 nan 0.000 0.468 68 R N 0.303 120.573 120.500 -0.382 0.000 2.799 68 R HA 0.431 4.770 4.340 -0.002 0.000 0.270 68 R C -1.494 174.521 176.300 -0.475 0.000 1.010 68 R CA -0.931 55.001 56.100 -0.280 0.000 0.916 68 R CB 2.004 32.201 30.300 -0.172 0.000 1.228 68 R HN 0.499 nan 8.270 nan 0.000 0.469 69 Y N 1.203 121.510 120.300 0.013 0.000 2.335 69 Y HA 0.497 5.046 4.550 -0.002 0.000 0.338 69 Y C 0.096 176.024 175.900 0.045 0.000 0.977 69 Y CA -0.548 57.574 58.100 0.037 0.000 1.114 69 Y CB 1.667 40.189 38.460 0.103 0.000 1.182 69 Y HN 0.185 nan 8.280 nan 0.000 0.463 70 M N 3.088 122.761 119.600 0.121 0.000 2.327 70 M HA 0.203 4.681 4.480 -0.002 0.000 0.298 70 M C 0.018 176.401 176.300 0.138 0.000 1.065 70 M CA -0.877 54.498 55.300 0.126 0.000 0.916 70 M CB 1.886 34.524 32.600 0.063 0.000 1.630 70 M HN 0.832 nan 8.290 nan 0.000 0.442 71 Y N 3.554 123.895 120.300 0.069 0.000 2.200 71 Y HA 0.097 4.646 4.550 -0.002 0.000 0.290 71 Y C 0.255 176.174 175.900 0.031 0.000 1.137 71 Y CA 1.268 59.399 58.100 0.052 0.000 1.163 71 Y CB 0.227 38.715 38.460 0.046 0.000 0.988 71 Y HN 0.542 nan 8.280 nan 0.000 0.518 72 L N 2.941 124.147 121.223 -0.029 0.000 2.462 72 L HA 0.127 4.466 4.340 -0.002 0.000 0.272 72 L C 0.513 177.297 176.870 -0.143 0.000 1.166 72 L CA 0.323 55.062 54.840 -0.168 0.000 0.880 72 L CB 0.163 42.162 42.059 -0.099 0.000 1.142 72 L HN 0.299 nan 8.230 nan 0.000 0.473 73 T N -1.973 112.478 114.554 -0.172 0.000 2.927 73 T HA 0.222 4.570 4.350 -0.002 0.000 0.286 73 T C 0.732 175.459 174.700 0.044 0.000 1.040 73 T CA -0.808 61.261 62.100 -0.052 0.000 1.010 73 T CB 1.900 70.715 68.868 -0.088 0.000 1.177 73 T HN 0.645 nan 8.240 nan 0.000 0.546 74 E N 0.459 120.766 120.200 0.180 0.000 2.085 74 E HA -0.227 4.121 4.350 -0.002 0.000 0.194 74 E C 1.671 178.296 176.600 0.042 0.000 0.994 74 E CA 1.757 58.267 56.400 0.184 0.000 0.801 74 E CB -0.134 29.712 29.700 0.242 0.000 0.743 74 E HN 0.799 nan 8.360 nan 0.000 0.453 75 E N 0.382 120.593 120.200 0.018 0.000 2.077 75 E HA -0.192 4.157 4.350 -0.002 0.000 0.193 75 E C 2.268 178.848 176.600 -0.033 0.000 0.989 75 E CA 1.377 57.771 56.400 -0.010 0.000 0.800 75 E CB -0.177 29.514 29.700 -0.015 0.000 0.746 75 E HN 0.409 nan 8.360 nan 0.000 0.452 76 I N 0.999 121.530 120.570 -0.066 0.000 2.226 76 I HA -0.261 3.908 4.170 -0.002 0.000 0.245 76 I C 2.316 178.394 176.117 -0.065 0.000 1.100 76 I CA 0.984 62.235 61.300 -0.081 0.000 1.374 76 I CB -0.148 37.751 38.000 -0.169 0.000 1.057 76 I HN 0.100 nan 8.210 nan 0.000 0.413 77 L N 0.965 122.139 121.223 -0.081 0.000 2.141 77 L HA -0.177 4.161 4.340 -0.002 0.000 0.209 77 L C 2.669 179.510 176.870 -0.047 0.000 1.094 77 L CA 0.956 55.741 54.840 -0.092 0.000 0.763 77 L CB -0.622 41.352 42.059 -0.143 0.000 0.908 77 L HN 0.291 nan 8.230 nan 0.000 0.437 78 K N 1.123 121.501 120.400 -0.037 0.000 2.217 78 K HA -0.167 4.152 4.320 -0.002 0.000 0.202 78 K C 1.241 177.831 176.600 -0.017 0.000 1.051 78 K CA 1.468 57.738 56.287 -0.027 0.000 0.952 78 K CB -0.002 32.483 32.500 -0.025 0.000 0.736 78 K HN 0.392 nan 8.250 nan 0.000 0.453 79 E N 0.462 120.653 120.200 -0.015 0.000 2.489 79 E HA 0.063 4.412 4.350 -0.002 0.000 0.193 79 E C -0.142 176.459 176.600 0.001 0.000 1.057 79 E CA 0.020 56.417 56.400 -0.006 0.000 0.866 79 E CB 0.220 29.918 29.700 -0.004 0.000 0.916 79 E HN 0.277 nan 8.360 nan 0.000 0.500 80 N N 1.034 119.733 118.700 -0.001 0.000 2.703 80 N HA 0.075 4.813 4.740 -0.002 0.000 0.283 80 N C -2.179 173.342 175.510 0.018 0.000 1.851 80 N CA -0.802 52.255 53.050 0.012 0.000 0.826 80 N CB 1.268 39.766 38.487 0.018 0.000 1.239 80 N HN 0.058 nan 8.380 nan 0.000 0.495 81 P HA -0.122 nan 4.420 nan 0.000 0.219 81 P C 0.770 178.089 177.300 0.033 0.000 1.146 81 P CA 1.185 64.296 63.100 0.017 0.000 0.808 81 P CB 0.520 32.224 31.700 0.006 0.000 0.779 82 N N -0.311 118.409 118.700 0.033 0.000 2.244 82 N HA -0.083 4.655 4.740 -0.002 0.000 0.183 82 N C 1.659 177.205 175.510 0.060 0.000 1.016 82 N CA 0.724 53.795 53.050 0.036 0.000 0.866 82 N CB -0.950 37.553 38.487 0.027 0.000 0.980 82 N HN 0.003 nan 8.380 nan 0.000 0.430 83 V N -0.607 119.359 119.914 0.086 0.000 2.970 83 V HA -0.128 3.991 4.120 -0.002 0.000 0.260 83 V C 1.643 177.896 176.094 0.266 0.000 1.100 83 V CA 0.903 63.297 62.300 0.157 0.000 1.122 83 V CB -0.382 31.525 31.823 0.140 0.000 0.721 83 V HN 0.434 nan 8.190 nan 0.000 0.483 84 C N -0.763 118.652 119.300 0.192 0.000 2.673 84 C HA 0.149 4.608 4.460 -0.002 0.000 0.264 84 C C 1.257 176.292 174.990 0.075 0.000 1.304 84 C CA -0.605 58.544 59.018 0.218 0.000 1.727 84 C CB -0.703 27.107 27.740 0.116 0.000 1.932 84 C HN 0.496 nan 8.230 nan 0.000 0.563 85 E N 0.006 120.239 120.200 0.055 0.000 2.369 85 E HA 0.024 4.373 4.350 -0.002 0.000 0.255 85 E C 0.329 176.951 176.600 0.036 0.000 1.172 85 E CA -0.219 56.200 56.400 0.031 0.000 0.932 85 E CB 0.420 30.136 29.700 0.027 0.000 1.040 85 E HN 0.471 nan 8.360 nan 0.000 0.454 86 Y N 0.748 121.019 120.300 -0.049 0.000 2.286 86 Y HA 0.010 4.559 4.550 -0.002 0.000 0.293 86 Y C 1.090 176.974 175.900 -0.027 0.000 1.124 86 Y CA 1.127 59.195 58.100 -0.055 0.000 1.178 86 Y CB 0.418 38.846 38.460 -0.053 0.000 1.010 86 Y HN 0.349 nan 8.280 nan 0.000 0.536 87 M N 0.835 120.281 119.600 -0.256 0.000 3.951 87 M HA 0.525 5.003 4.480 -0.002 0.000 0.444 87 M C -1.159 175.077 176.300 -0.107 0.000 1.957 87 M CA -0.376 54.735 55.300 -0.315 0.000 0.521 87 M CB 0.440 32.821 32.600 -0.366 0.000 1.436 87 M HN 0.174 nan 8.290 nan 0.000 0.525 88 A N 0.749 123.532 122.820 -0.063 0.000 2.311 88 A HA 0.996 5.315 4.320 -0.002 0.000 0.334 88 A C -2.693 174.881 177.584 -0.017 0.000 1.139 88 A CA -1.617 50.408 52.037 -0.021 0.000 0.830 88 A CB 0.369 19.370 19.000 0.001 0.000 1.234 88 A HN 0.372 nan 8.150 nan 0.000 0.483 89 P HA 0.067 nan 4.420 nan 0.000 0.261 89 P C 0.308 177.613 177.300 0.008 0.000 1.203 89 P CA 0.948 64.048 63.100 -0.001 0.000 0.767 89 P CB 0.651 32.353 31.700 0.002 0.000 0.785 90 S N 1.468 117.175 115.700 0.012 0.000 2.760 90 S HA 0.021 4.490 4.470 -0.002 0.000 0.263 90 S C 1.092 175.709 174.600 0.028 0.000 1.007 90 S CA -0.317 57.898 58.200 0.025 0.000 1.358 90 S CB -0.812 62.411 63.200 0.039 0.000 1.228 90 S HN 0.211 nan 8.310 nan 0.000 0.684 91 L N 3.307 124.542 121.223 0.020 0.000 1.990 91 L HA -0.066 4.273 4.340 -0.002 0.000 0.213 91 L C 1.677 178.556 176.870 0.015 0.000 1.072 91 L CA 2.507 57.358 54.840 0.019 0.000 0.755 91 L CB -0.887 41.179 42.059 0.012 0.000 0.889 91 L HN 0.178 nan 8.230 nan 0.000 0.432 92 D N -0.136 120.271 120.400 0.011 0.000 2.133 92 D HA -0.222 4.416 4.640 -0.002 0.000 0.195 92 D C 2.189 178.497 176.300 0.014 0.000 0.997 92 D CA 1.711 55.716 54.000 0.008 0.000 0.840 92 D CB -0.388 40.416 40.800 0.007 0.000 0.947 92 D HN 0.551 nan 8.370 nan 0.000 0.452 93 A N 0.707 123.541 122.820 0.023 0.000 1.898 93 A HA -0.176 4.142 4.320 -0.002 0.000 0.216 93 A C 2.163 179.770 177.584 0.039 0.000 1.181 93 A CA 1.369 53.425 52.037 0.032 0.000 0.620 93 A CB -0.408 18.615 19.000 0.038 0.000 0.819 93 A HN 0.136 nan 8.150 nan 0.000 0.442 94 R N -0.622 119.902 120.500 0.040 0.000 2.081 94 R HA -0.134 4.205 4.340 -0.002 0.000 0.235 94 R C 2.369 178.675 176.300 0.009 0.000 1.131 94 R CA 1.433 57.557 56.100 0.041 0.000 0.960 94 R CB -0.334 29.996 30.300 0.050 0.000 0.856 94 R HN 0.528 nan 8.270 nan 0.000 0.436 95 Q N 0.339 120.137 119.800 -0.003 0.000 2.135 95 Q HA -0.114 4.225 4.340 -0.002 0.000 0.204 95 Q C 2.192 178.173 176.000 -0.031 0.000 0.981 95 Q CA 1.778 57.565 55.803 -0.026 0.000 0.856 95 Q CB -0.312 28.411 28.738 -0.024 0.000 0.902 95 Q HN 0.386 nan 8.270 nan 0.000 0.425 96 A N 0.556 123.369 122.820 -0.011 0.000 1.930 96 A HA -0.130 4.189 4.320 -0.002 0.000 0.217 96 A C 2.158 179.733 177.584 -0.015 0.000 1.175 96 A CA 1.340 53.373 52.037 -0.006 0.000 0.627 96 A CB -0.419 18.589 19.000 0.014 0.000 0.815 96 A HN 0.306 nan 8.150 nan 0.000 0.443 97 M N -0.686 118.907 119.600 -0.013 0.000 2.156 97 M HA -0.007 4.471 4.480 -0.002 0.000 0.264 97 M C 1.987 178.153 176.300 -0.223 0.000 1.067 97 M CA 1.173 56.432 55.300 -0.068 0.000 1.131 97 M CB -0.414 32.199 32.600 0.022 0.000 1.368 97 M HN 0.316 nan 8.290 nan 0.000 0.416 98 L N -0.150 120.980 121.223 -0.154 0.000 2.093 98 L HA -0.086 4.252 4.340 -0.002 0.000 0.208 98 L C 2.834 179.624 176.870 -0.133 0.000 1.085 98 L CA 0.818 55.561 54.840 -0.163 0.000 0.755 98 L CB -0.874 41.118 42.059 -0.112 0.000 0.904 98 L HN 0.292 nan 8.230 nan 0.000 0.435 99 A N -0.529 122.233 122.820 -0.097 0.000 2.024 99 A HA -0.203 4.115 4.320 -0.002 0.000 0.220 99 A C 2.306 179.852 177.584 -0.063 0.000 1.164 99 A CA 1.614 53.609 52.037 -0.071 0.000 0.643 99 A CB -0.218 18.754 19.000 -0.046 0.000 0.806 99 A HN 0.293 nan 8.150 nan 0.000 0.451 100 M N -2.183 117.369 119.600 -0.080 0.000 2.556 100 M HA 0.064 4.543 4.480 -0.002 0.000 0.259 100 M C 2.086 178.331 176.300 -0.092 0.000 1.175 100 M CA 1.466 56.728 55.300 -0.062 0.000 1.202 100 M CB -0.858 31.725 32.600 -0.028 0.000 1.298 100 M HN 0.481 nan 8.290 nan 0.000 0.492 101 E N 0.584 120.666 120.200 -0.196 0.000 2.106 101 E HA -0.085 4.264 4.350 -0.002 0.000 0.192 101 E C 1.920 178.439 176.600 -0.135 0.000 0.984 101 E CA 1.091 57.358 56.400 -0.220 0.000 0.806 101 E CB -0.179 29.173 29.700 -0.581 0.000 0.750 101 E HN 0.146 nan 8.360 nan 0.000 0.458 102 V N 1.272 121.105 119.914 -0.135 0.000 2.255 102 V HA -0.196 3.922 4.120 -0.002 0.000 0.247 102 V C -0.782 175.287 176.094 -0.042 0.000 1.051 102 V CA 2.426 64.680 62.300 -0.077 0.000 1.018 102 V CB -1.273 30.506 31.823 -0.072 0.000 0.641 102 V HN 0.306 nan 8.190 nan 0.000 0.445 103 P HA -0.117 nan 4.420 nan 0.000 0.217 103 P C 1.745 179.032 177.300 -0.022 0.000 1.151 103 P CA 1.194 64.280 63.100 -0.024 0.000 0.828 103 P CB -0.122 31.563 31.700 -0.024 0.000 0.788 104 R N -0.211 120.276 120.500 -0.023 0.000 2.073 104 R HA -0.136 4.203 4.340 -0.002 0.000 0.234 104 R C 2.047 178.346 176.300 -0.001 0.000 1.134 104 R CA 1.338 57.433 56.100 -0.008 0.000 0.952 104 R CB -1.030 29.273 30.300 0.004 0.000 0.850 104 R HN 0.108 nan 8.270 nan 0.000 0.433 105 L N 0.345 121.568 121.223 0.000 0.000 2.056 105 L HA 0.036 4.375 4.340 -0.002 0.000 0.207 105 L C 2.196 179.068 176.870 0.003 0.000 1.078 105 L CA 2.164 57.011 54.840 0.013 0.000 0.749 105 L CB -0.834 41.239 42.059 0.023 0.000 0.901 105 L HN 0.289 nan 8.230 nan 0.000 0.433 106 G N -0.872 107.925 108.800 -0.005 0.000 2.418 106 G HA2 -0.318 3.640 3.960 -0.002 0.000 0.217 106 G HA3 -0.318 3.640 3.960 -0.002 0.000 0.217 106 G C 1.697 176.585 174.900 -0.019 0.000 1.158 106 G CA 0.846 45.940 45.100 -0.010 0.000 0.771 106 G HN 0.419 nan 8.290 nan 0.000 0.545 107 K N 0.582 120.972 120.400 -0.018 0.000 2.032 107 K HA -0.149 4.169 4.320 -0.002 0.000 0.209 107 K C 2.320 178.908 176.600 -0.019 0.000 1.048 107 K CA 1.733 58.007 56.287 -0.021 0.000 0.927 107 K CB -0.275 32.213 32.500 -0.020 0.000 0.712 107 K HN 0.437 nan 8.250 nan 0.000 0.441 108 E N -0.102 120.089 120.200 -0.014 0.000 2.070 108 E HA -0.249 4.100 4.350 -0.002 0.000 0.197 108 E C 1.752 178.334 176.600 -0.030 0.000 1.004 108 E CA 1.419 57.810 56.400 -0.015 0.000 0.805 108 E CB -0.195 29.502 29.700 -0.004 0.000 0.744 108 E HN 0.458 nan 8.360 nan 0.000 0.451 109 A N 0.948 123.744 122.820 -0.040 0.000 1.898 109 A HA -0.040 4.279 4.320 -0.002 0.000 0.216 109 A C 2.386 179.931 177.584 -0.065 0.000 1.181 109 A CA 1.708 53.701 52.037 -0.072 0.000 0.620 109 A CB -0.734 18.216 19.000 -0.084 0.000 0.819 109 A HN 0.433 nan 8.150 nan 0.000 0.442 110 A N -0.504 122.288 122.820 -0.047 0.000 1.877 110 A HA -0.020 4.299 4.320 -0.002 0.000 0.216 110 A C 2.210 179.784 177.584 -0.017 0.000 1.186 110 A CA 1.747 53.761 52.037 -0.039 0.000 0.620 110 A CB -1.019 17.962 19.000 -0.033 0.000 0.822 110 A HN 0.387 nan 8.150 nan 0.000 0.443 111 V N -0.075 119.831 119.914 -0.013 0.000 2.324 111 V HA -0.309 3.810 4.120 -0.002 0.000 0.250 111 V C 2.528 178.624 176.094 0.003 0.000 1.060 111 V CA 2.552 64.852 62.300 0.001 0.000 1.042 111 V CB -0.608 31.212 31.823 -0.005 0.000 0.650 111 V HN 0.574 nan 8.190 nan 0.000 0.450 112 K N -0.423 119.967 120.400 -0.017 0.000 2.097 112 K HA -0.041 4.278 4.320 -0.002 0.000 0.205 112 K C 2.257 178.851 176.600 -0.010 0.000 1.050 112 K CA 1.275 57.549 56.287 -0.021 0.000 0.938 112 K CB -0.374 32.097 32.500 -0.049 0.000 0.718 112 K HN 0.480 nan 8.250 nan 0.000 0.442 113 A N 1.022 123.830 122.820 -0.020 0.000 1.902 113 A HA -0.140 4.178 4.320 -0.002 0.000 0.217 113 A C 2.059 179.685 177.584 0.070 0.000 1.181 113 A CA 1.278 53.307 52.037 -0.013 0.000 0.623 113 A CB -0.548 18.415 19.000 -0.060 0.000 0.818 113 A HN 0.199 nan 8.150 nan 0.000 0.443 114 I N -0.576 120.054 120.570 0.100 0.000 2.226 114 I HA -0.256 3.913 4.170 -0.002 0.000 0.245 114 I C 2.568 178.800 176.117 0.192 0.000 1.100 114 I CA 1.675 63.116 61.300 0.236 0.000 1.374 114 I CB -0.252 37.864 38.000 0.194 0.000 1.057 114 I HN 0.361 nan 8.210 nan 0.000 0.413 115 K N 1.164 121.619 120.400 0.091 0.000 2.032 115 K HA -0.291 4.027 4.320 -0.002 0.000 0.209 115 K C 2.093 178.730 176.600 0.060 0.000 1.048 115 K CA 2.133 58.450 56.287 0.050 0.000 0.927 115 K CB -0.153 32.358 32.500 0.020 0.000 0.712 115 K HN 0.352 nan 8.250 nan 0.000 0.441 116 E N -0.430 119.814 120.200 0.072 0.000 2.085 116 E HA -0.233 4.116 4.350 -0.002 0.000 0.194 116 E C 1.850 178.534 176.600 0.140 0.000 0.994 116 E CA 1.325 57.768 56.400 0.071 0.000 0.801 116 E CB -0.348 29.380 29.700 0.046 0.000 0.743 116 E HN 0.450 nan 8.360 nan 0.000 0.453 117 W N 0.882 122.161 121.300 -0.036 0.000 2.335 117 W HA -0.120 4.539 4.660 -0.001 0.000 0.311 117 W C 1.658 178.160 176.519 -0.028 0.000 1.213 117 W CA 2.925 60.251 57.345 -0.031 0.000 1.274 117 W CB -0.674 28.769 29.460 -0.028 0.000 1.148 117 W HN 0.369 nan 8.180 nan 0.000 0.498 118 G N -0.618 108.157 108.800 -0.042 0.000 2.176 118 G HA2 -0.242 3.716 3.960 -0.002 0.000 0.253 118 G HA3 -0.242 3.716 3.960 -0.002 0.000 0.253 118 G C 0.370 175.026 174.900 -0.407 0.000 0.979 118 G CA 0.428 45.410 45.100 -0.195 0.000 0.641 118 G HN 0.395 nan 8.290 nan 0.000 0.530 119 Q N 0.266 119.564 119.800 -0.837 0.000 2.204 119 Q HA 0.545 4.884 4.340 -0.002 0.000 0.254 119 Q C -2.402 173.204 176.000 -0.656 0.000 0.981 119 Q CA -1.861 53.372 55.803 -0.950 0.000 0.897 119 Q CB 0.987 28.707 28.738 -1.695 0.000 1.273 119 Q HN 0.203 nan 8.270 nan 0.000 0.464 120 P HA 0.003 nan 4.420 nan 0.000 0.269 120 P C 0.335 177.587 177.300 -0.081 0.000 1.209 120 P CA 0.058 63.046 63.100 -0.186 0.000 0.776 120 P CB 0.460 32.084 31.700 -0.127 0.000 0.876 121 K N 0.604 121.018 120.400 0.023 0.000 2.442 121 K HA -0.092 4.227 4.320 -0.002 0.000 0.198 121 K C 1.317 177.972 176.600 0.092 0.000 1.042 121 K CA 1.510 57.871 56.287 0.124 0.000 0.958 121 K CB -0.477 32.063 32.500 0.065 0.000 0.766 121 K HN 0.410 nan 8.250 nan 0.000 0.474 122 S N 0.952 116.673 115.700 0.035 0.000 2.453 122 S HA 0.019 4.488 4.470 -0.002 0.000 0.231 122 S C 1.536 176.179 174.600 0.071 0.000 1.005 122 S CA 0.172 58.383 58.200 0.018 0.000 0.949 122 S CB 0.037 63.239 63.200 0.002 0.000 0.774 122 S HN 0.193 nan 8.310 nan 0.000 0.510 123 K N 0.942 121.415 120.400 0.121 0.000 2.525 123 K HA 0.305 4.623 4.320 -0.002 0.000 0.192 123 K C 0.236 177.030 176.600 0.325 0.000 1.029 123 K CA 0.005 56.415 56.287 0.205 0.000 1.029 123 K CB -0.265 32.338 32.500 0.171 0.000 0.814 123 K HN 0.522 nan 8.250 nan 0.000 0.503 124 I N 2.230 122.966 120.570 0.277 0.000 2.452 124 I HA -0.065 4.104 4.170 -0.002 0.000 0.287 124 I C 1.633 177.814 176.117 0.106 0.000 1.079 124 I CA 0.073 61.476 61.300 0.172 0.000 1.387 124 I CB 1.214 39.274 38.000 0.100 0.000 1.404 124 I HN 0.093 nan 8.210 nan 0.000 0.522 125 T N 1.226 115.872 114.554 0.152 0.000 3.015 125 T HA 0.152 4.501 4.350 -0.002 0.000 0.250 125 T C 0.415 175.109 174.700 -0.011 0.000 1.057 125 T CA 0.329 62.515 62.100 0.143 0.000 1.066 125 T CB 0.028 69.063 68.868 0.278 0.000 0.959 125 T HN 0.518 nan 8.240 nan 0.000 0.488 126 H N -0.142 118.919 119.070 -0.016 0.000 2.821 126 H HA 0.780 5.334 4.556 -0.003 0.000 0.373 126 H C -1.565 173.729 175.328 -0.056 0.000 1.165 126 H CA -1.182 54.848 56.048 -0.030 0.000 1.154 126 H CB 1.892 31.631 29.762 -0.038 0.000 1.765 126 H HN 0.168 nan 8.280 nan 0.000 0.549 127 L N 2.596 123.851 121.223 0.054 0.000 2.438 127 L HA 0.574 4.913 4.340 -0.002 0.000 0.270 127 L C -1.662 175.198 176.870 -0.016 0.000 0.972 127 L CA -0.265 54.574 54.840 -0.002 0.000 0.831 127 L CB 1.039 43.086 42.059 -0.019 0.000 1.273 127 L HN 0.649 nan 8.230 nan 0.000 0.405 128 I N 5.828 126.370 120.570 -0.048 0.000 2.389 128 I HA 0.527 4.695 4.170 -0.002 0.000 0.288 128 I C -0.931 175.126 176.117 -0.099 0.000 0.999 128 I CA -0.817 60.430 61.300 -0.089 0.000 1.129 128 I CB 1.923 39.858 38.000 -0.108 0.000 1.288 128 I HN 0.270 nan 8.210 nan 0.000 0.444 129 V N 5.721 125.566 119.914 -0.115 0.000 2.487 129 V HA 0.385 4.503 4.120 -0.002 0.000 0.298 129 V C -0.594 175.397 176.094 -0.171 0.000 1.028 129 V CA -0.577 61.679 62.300 -0.074 0.000 0.860 129 V CB 2.010 33.857 31.823 0.040 0.000 0.991 129 V HN 0.889 nan 8.190 nan 0.000 0.427 130 C N 4.427 123.654 119.300 -0.123 0.000 2.498 130 C HA 0.913 5.372 4.460 -0.002 0.000 0.316 130 C C -0.133 174.856 174.990 -0.001 0.000 1.209 130 C CA -0.024 58.893 59.018 -0.169 0.000 1.518 130 C CB 0.978 28.583 27.740 -0.225 0.000 2.147 130 C HN 0.976 nan 8.230 nan 0.000 0.483 131 S N 2.713 118.481 115.700 0.113 0.000 2.537 131 S HA 0.408 4.876 4.470 -0.002 0.000 0.271 131 S C 0.758 175.426 174.600 0.114 0.000 1.148 131 S CA -0.015 58.251 58.200 0.110 0.000 0.868 131 S CB 1.780 65.068 63.200 0.147 0.000 1.115 131 S HN 0.865 nan 8.310 nan 0.000 0.461 132 T N 2.266 116.819 114.554 -0.003 0.000 2.685 132 T HA -0.027 4.322 4.350 -0.002 0.000 0.268 132 T C 0.971 175.694 174.700 0.038 0.000 1.034 132 T CA 2.136 64.218 62.100 -0.030 0.000 1.149 132 T CB -0.448 68.360 68.868 -0.101 0.000 0.860 132 T HN 0.953 nan 8.240 nan 0.000 0.449 133 T N -2.009 112.560 114.554 0.024 0.000 2.841 133 T HA 0.586 4.934 4.350 -0.002 0.000 0.296 133 T C -1.015 173.584 174.700 -0.169 0.000 1.166 133 T CA -0.838 61.249 62.100 -0.022 0.000 1.007 133 T CB 2.459 71.302 68.868 -0.042 0.000 1.253 133 T HN -0.085 nan 8.240 nan 0.000 0.511 134 T N 1.558 115.904 114.554 -0.347 0.000 2.921 134 T HA 0.594 4.942 4.350 -0.002 0.000 0.297 134 T C -1.787 172.729 174.700 -0.307 0.000 1.013 134 T CA -1.620 60.163 62.100 -0.529 0.000 0.990 134 T CB 1.674 69.762 68.868 -1.299 0.000 1.023 134 T HN 0.575 nan 8.240 nan 0.000 0.447 135 P HA 0.160 nan 4.420 nan 0.000 0.220 135 P C -0.190 177.040 177.300 -0.116 0.000 1.152 135 P CA 0.831 63.851 63.100 -0.133 0.000 0.812 135 P CB 0.524 32.165 31.700 -0.098 0.000 0.792 136 D N -0.779 119.541 120.400 -0.133 0.000 2.801 136 D HA 0.504 5.142 4.640 -0.002 0.000 0.277 136 D C -0.555 175.681 176.300 -0.107 0.000 1.125 136 D CA -0.450 53.492 54.000 -0.098 0.000 1.102 136 D CB 1.034 41.792 40.800 -0.070 0.000 1.400 136 D HN -0.153 nan 8.370 nan 0.000 0.601 137 L N 0.993 122.165 121.223 -0.085 0.000 2.406 137 L HA 0.379 4.718 4.340 -0.002 0.000 0.272 137 L C -2.313 174.486 176.870 -0.119 0.000 0.980 137 L CA -1.178 53.610 54.840 -0.087 0.000 0.831 137 L CB 1.450 43.469 42.059 -0.067 0.000 1.253 137 L HN 0.125 nan 8.230 nan 0.000 0.406 138 P HA 0.331 nan 4.420 nan 0.000 0.271 138 P C 0.125 177.398 177.300 -0.045 0.000 1.233 138 P CA -0.428 62.584 63.100 -0.148 0.000 0.789 138 P CB 0.499 31.974 31.700 -0.375 0.000 0.951 139 G N -0.334 108.475 108.800 0.014 0.000 2.616 139 G HA2 0.344 4.303 3.960 -0.002 0.000 0.268 139 G HA3 0.344 4.303 3.960 -0.002 0.000 0.268 139 G C 1.041 175.973 174.900 0.053 0.000 1.213 139 G CA -0.112 44.952 45.100 -0.059 0.000 0.926 139 G HN 0.540 nan 8.290 nan 0.000 0.523 140 A N -0.008 122.791 122.820 -0.035 0.000 2.032 140 A HA -0.162 4.157 4.320 -0.002 0.000 0.221 140 A C 2.055 179.736 177.584 0.162 0.000 1.165 140 A CA 2.316 54.396 52.037 0.073 0.000 0.645 140 A CB -0.554 18.481 19.000 0.058 0.000 0.807 140 A HN 0.779 nan 8.150 nan 0.000 0.453 141 D N -1.355 119.205 120.400 0.266 0.000 2.123 141 D HA -0.269 4.370 4.640 -0.002 0.000 0.196 141 D C 1.827 178.207 176.300 0.134 0.000 0.992 141 D CA 1.746 55.847 54.000 0.169 0.000 0.833 141 D CB -0.768 40.127 40.800 0.158 0.000 0.954 141 D HN 0.632 nan 8.370 nan 0.000 0.455 142 Y N 1.455 121.782 120.300 0.046 0.000 2.163 142 Y HA -0.178 4.371 4.550 -0.002 0.000 0.288 142 Y C 2.571 178.472 175.900 0.003 0.000 1.136 142 Y CA 1.714 59.824 58.100 0.017 0.000 1.147 142 Y CB -0.218 38.250 38.460 0.014 0.000 0.987 142 Y HN -0.192 nan 8.280 nan 0.000 0.509 143 Q N 0.476 120.313 119.800 0.062 0.000 2.135 143 Q HA -0.198 4.140 4.340 -0.002 0.000 0.204 143 Q C 2.461 178.396 176.000 -0.109 0.000 0.981 143 Q CA 1.677 57.451 55.803 -0.048 0.000 0.856 143 Q CB -0.587 28.174 28.738 0.038 0.000 0.902 143 Q HN 0.589 nan 8.270 nan 0.000 0.425 144 L N -0.044 121.142 121.223 -0.061 0.000 2.109 144 L HA -0.149 4.190 4.340 -0.002 0.000 0.207 144 L C 2.237 179.046 176.870 -0.100 0.000 1.086 144 L CA 1.152 55.955 54.840 -0.061 0.000 0.760 144 L CB -0.321 41.724 42.059 -0.024 0.000 0.910 144 L HN 0.213 nan 8.230 nan 0.000 0.437 145 T N -0.641 113.832 114.554 -0.134 0.000 2.720 145 T HA -0.250 4.098 4.350 -0.002 0.000 0.268 145 T C 1.841 176.422 174.700 -0.199 0.000 1.037 145 T CA 1.672 63.679 62.100 -0.155 0.000 1.144 145 T CB -0.059 68.710 68.868 -0.164 0.000 0.864 145 T HN 0.087 nan 8.240 nan 0.000 0.444 146 K N 1.102 121.320 120.400 -0.303 0.000 2.026 146 K HA 0.074 4.392 4.320 -0.002 0.000 0.208 146 K C 2.056 178.561 176.600 -0.158 0.000 1.048 146 K CA 1.279 57.398 56.287 -0.280 0.000 0.929 146 K CB -0.621 31.638 32.500 -0.402 0.000 0.713 146 K HN 0.305 nan 8.250 nan 0.000 0.439 147 L N 0.029 121.175 121.223 -0.129 0.000 2.109 147 L HA -0.071 4.267 4.340 -0.002 0.000 0.207 147 L C 2.190 179.023 176.870 -0.062 0.000 1.086 147 L CA 0.861 55.654 54.840 -0.078 0.000 0.760 147 L CB -0.271 41.753 42.059 -0.059 0.000 0.910 147 L HN 0.155 nan 8.230 nan 0.000 0.437 148 L N -0.357 120.826 121.223 -0.067 0.000 2.492 148 L HA 0.099 4.438 4.340 -0.002 0.000 0.223 148 L C 1.283 178.121 176.870 -0.053 0.000 1.132 148 L CA 0.489 55.299 54.840 -0.049 0.000 0.850 148 L CB -0.346 41.687 42.059 -0.043 0.000 0.966 148 L HN 0.476 nan 8.230 nan 0.000 0.454 149 G N 0.899 109.654 108.800 -0.075 0.000 2.246 149 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.273 149 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.273 149 G C 0.196 175.045 174.900 -0.084 0.000 1.055 149 G CA -0.111 44.944 45.100 -0.076 0.000 0.851 149 G HN 0.209 nan 8.290 nan 0.000 0.500 150 L N -0.315 120.848 121.223 -0.100 0.000 2.472 150 L HA 0.343 4.682 4.340 -0.002 0.000 0.260 150 L C 1.676 178.437 176.870 -0.181 0.000 1.209 150 L CA -0.803 53.968 54.840 -0.115 0.000 0.817 150 L CB 0.261 42.256 42.059 -0.106 0.000 1.106 150 L HN 0.227 nan 8.230 nan 0.000 0.479 151 R N 2.080 122.415 120.500 -0.274 0.000 2.698 151 R HA 0.027 4.366 4.340 -0.002 0.000 0.266 151 R C -1.562 174.466 176.300 -0.453 0.000 1.026 151 R CA -1.149 54.654 56.100 -0.495 0.000 1.102 151 R CB -0.080 29.614 30.300 -1.009 0.000 0.978 151 R HN 0.442 nan 8.270 nan 0.000 0.436 152 P HA -0.141 nan 4.420 nan 0.000 0.228 152 P C 0.208 177.478 177.300 -0.049 0.000 1.151 152 P CA 1.398 64.426 63.100 -0.120 0.000 0.770 152 P CB -0.042 31.662 31.700 0.006 0.000 0.786 153 Y N -2.099 118.195 120.300 -0.010 0.000 2.625 153 Y HA 0.463 5.011 4.550 -0.003 0.000 0.285 153 Y C 0.569 176.439 175.900 -0.050 0.000 1.168 153 Y CA -1.513 56.574 58.100 -0.023 0.000 1.250 153 Y CB -0.895 37.552 38.460 -0.021 0.000 1.130 153 Y HN -0.315 nan 8.280 nan 0.000 0.526 154 V N 2.949 122.792 119.914 -0.118 0.000 2.572 154 V HA 0.133 4.252 4.120 -0.002 0.000 0.291 154 V C 0.075 176.122 176.094 -0.080 0.000 1.039 154 V CA -0.817 61.420 62.300 -0.105 0.000 1.055 154 V CB 0.508 32.261 31.823 -0.117 0.000 0.969 154 V HN 0.435 nan 8.190 nan 0.000 0.482 155 K N 7.525 127.823 120.400 -0.169 0.000 2.378 155 K HA 0.357 4.676 4.320 -0.002 0.000 0.288 155 K C -0.275 176.285 176.600 -0.068 0.000 1.057 155 K CA 0.014 56.209 56.287 -0.154 0.000 0.971 155 K CB 0.618 32.919 32.500 -0.332 0.000 0.975 155 K HN 0.643 nan 8.250 nan 0.000 0.475 156 R N 1.582 122.072 120.500 -0.016 0.000 2.604 156 R HA 0.521 4.860 4.340 -0.002 0.000 0.287 156 R C -0.786 175.516 176.300 0.004 0.000 0.970 156 R CA -0.895 55.209 56.100 0.007 0.000 0.946 156 R CB 1.673 31.996 30.300 0.037 0.000 1.127 156 R HN 0.243 nan 8.270 nan 0.000 0.473 157 V N 1.222 121.123 119.914 -0.022 0.000 2.612 157 V HA 0.434 4.553 4.120 -0.002 0.000 0.301 157 V C -0.059 175.939 176.094 -0.160 0.000 1.059 157 V CA -0.949 61.309 62.300 -0.069 0.000 0.886 157 V CB 2.015 33.792 31.823 -0.077 0.000 1.007 157 V HN 0.969 nan 8.190 nan 0.000 0.426 158 G N 2.832 111.496 108.800 -0.227 0.000 2.343 158 G HA2 0.571 4.529 3.960 -0.002 0.000 0.319 158 G HA3 0.571 4.529 3.960 -0.002 0.000 0.319 158 G C -0.824 173.438 174.900 -1.064 0.000 1.126 158 G CA -0.443 44.269 45.100 -0.647 0.000 0.889 158 G HN 0.563 nan 8.290 nan 0.000 0.457 159 V N 3.509 122.663 119.914 -1.267 0.000 2.257 159 V HA 0.397 4.516 4.120 -0.002 0.000 0.269 159 V C -0.929 174.611 176.094 -0.923 0.000 1.040 159 V CA -0.577 61.133 62.300 -0.983 0.000 0.813 159 V CB -0.338 31.031 31.823 -0.756 0.000 1.065 159 V HN 0.503 nan 8.190 nan 0.000 0.457 160 F N 1.373 121.301 119.950 -0.037 0.000 2.538 160 F HA 0.529 5.055 4.527 -0.002 0.000 0.325 160 F C 1.002 176.903 175.800 0.168 0.000 1.066 160 F CA -1.529 56.493 58.000 0.036 0.000 0.946 160 F CB 1.456 40.466 39.000 0.017 0.000 1.199 160 F HN 0.394 nan 8.300 nan 0.000 0.473 161 Q N 0.256 120.212 119.800 0.259 0.000 2.480 161 Q HA -0.256 4.083 4.340 -0.002 0.000 0.265 161 Q C 0.892 176.931 176.000 0.065 0.000 1.072 161 Q CA 0.841 56.719 55.803 0.125 0.000 1.018 161 Q CB -1.200 27.602 28.738 0.106 0.000 1.433 161 Q HN 0.801 nan 8.270 nan 0.000 0.513 162 H N -1.672 117.314 119.070 -0.140 0.000 2.399 162 H HA 0.199 4.754 4.556 -0.002 0.000 0.300 162 H C 1.483 176.443 175.328 -0.612 0.000 1.048 162 H CA 0.967 56.847 56.048 -0.280 0.000 1.370 162 H CB 0.738 30.284 29.762 -0.359 0.000 1.428 162 H HN 0.517 nan 8.280 nan 0.000 0.534 163 G N -0.405 108.144 108.800 -0.418 0.000 2.447 163 G HA2 -0.235 3.724 3.960 -0.002 0.000 0.220 163 G HA3 -0.235 3.724 3.960 -0.002 0.000 0.220 163 G C 0.775 175.333 174.900 -0.571 0.000 1.261 163 G CA -0.240 44.588 45.100 -0.453 0.000 1.000 163 G HN 0.338 nan 8.290 nan 0.000 0.515 164 C N 0.571 119.618 119.300 -0.421 0.000 2.409 164 C HA 0.083 4.542 4.460 -0.002 0.000 0.288 164 C C 2.442 177.116 174.990 -0.527 0.000 1.395 164 C CA 1.891 60.630 59.018 -0.466 0.000 1.792 164 C CB -2.149 25.412 27.740 -0.299 0.000 1.847 164 C HN 0.631 nan 8.230 nan 0.000 0.534 165 F N 0.535 120.365 119.950 -0.200 0.000 2.776 165 F HA 0.461 4.986 4.527 -0.002 0.000 0.300 165 F C 1.885 177.603 175.800 -0.136 0.000 1.116 165 F CA 0.209 58.108 58.000 -0.168 0.000 1.375 165 F CB -1.094 37.876 39.000 -0.050 0.000 1.109 165 F HN -0.006 nan 8.300 nan 0.000 0.585 166 A N 1.347 123.902 122.820 -0.443 0.000 2.178 166 A HA 0.111 4.429 4.320 -0.002 0.000 0.218 166 A C 2.412 179.906 177.584 -0.149 0.000 1.157 166 A CA 1.229 53.108 52.037 -0.263 0.000 0.689 166 A CB -1.596 17.167 19.000 -0.394 0.000 0.787 166 A HN 0.523 nan 8.150 nan 0.000 0.465 167 G N -0.176 108.539 108.800 -0.141 0.000 2.418 167 G HA2 0.018 3.976 3.960 -0.002 0.000 0.217 167 G HA3 0.018 3.976 3.960 -0.002 0.000 0.217 167 G C 1.500 176.358 174.900 -0.070 0.000 1.158 167 G CA 1.129 46.172 45.100 -0.096 0.000 0.771 167 G HN 0.623 nan 8.290 nan 0.000 0.545 168 G N 0.325 109.101 108.800 -0.041 0.000 2.404 168 G HA2 -0.141 3.817 3.960 -0.002 0.000 0.215 168 G HA3 -0.141 3.817 3.960 -0.002 0.000 0.215 168 G C 1.863 176.748 174.900 -0.025 0.000 1.174 168 G CA 1.761 46.841 45.100 -0.034 0.000 0.780 168 G HN 0.371 nan 8.290 nan 0.000 0.537 169 T N 1.278 115.856 114.554 0.040 0.000 2.665 169 T HA -0.199 4.150 4.350 -0.002 0.000 0.268 169 T C 2.669 177.325 174.700 -0.072 0.000 1.035 169 T CA 2.121 64.237 62.100 0.027 0.000 1.151 169 T CB -0.578 68.353 68.868 0.105 0.000 0.862 169 T HN 0.367 nan 8.240 nan 0.000 0.438 170 V N 0.094 119.943 119.914 -0.108 0.000 2.515 170 V HA -0.002 4.117 4.120 -0.002 0.000 0.250 170 V C 2.268 178.297 176.094 -0.109 0.000 1.058 170 V CA 1.306 63.528 62.300 -0.130 0.000 1.064 170 V CB -1.136 30.603 31.823 -0.141 0.000 0.675 170 V HN 0.417 nan 8.190 nan 0.000 0.461 171 L N 0.083 121.248 121.223 -0.097 0.000 2.109 171 L HA -0.044 4.295 4.340 -0.002 0.000 0.207 171 L C 2.973 179.782 176.870 -0.102 0.000 1.086 171 L CA 2.092 56.874 54.840 -0.095 0.000 0.760 171 L CB -0.587 41.417 42.059 -0.091 0.000 0.910 171 L HN 0.321 nan 8.230 nan 0.000 0.437 172 R N 0.629 121.066 120.500 -0.106 0.000 2.081 172 R HA -0.166 4.173 4.340 -0.002 0.000 0.235 172 R C 2.241 178.475 176.300 -0.110 0.000 1.131 172 R CA 1.448 57.476 56.100 -0.121 0.000 0.960 172 R CB -0.217 30.010 30.300 -0.122 0.000 0.856 172 R HN 0.279 nan 8.270 nan 0.000 0.436 173 L N 0.109 121.272 121.223 -0.101 0.000 2.072 173 L HA -0.023 4.315 4.340 -0.002 0.000 0.205 173 L C 2.728 179.537 176.870 -0.102 0.000 1.079 173 L CA 1.121 55.904 54.840 -0.096 0.000 0.752 173 L CB -0.508 41.490 42.059 -0.101 0.000 0.906 173 L HN 0.337 nan 8.230 nan 0.000 0.436 174 A N 0.130 122.885 122.820 -0.109 0.000 1.933 174 A HA -0.264 4.055 4.320 -0.002 0.000 0.218 174 A C 2.382 179.893 177.584 -0.122 0.000 1.175 174 A CA 1.994 53.958 52.037 -0.121 0.000 0.628 174 A CB -0.458 18.472 19.000 -0.116 0.000 0.814 174 A HN 0.341 nan 8.150 nan 0.000 0.444 175 K N -0.438 119.899 120.400 -0.104 0.000 2.009 175 K HA -0.224 4.094 4.320 -0.002 0.000 0.210 175 K C 1.395 177.939 176.600 -0.093 0.000 1.049 175 K CA 1.877 58.110 56.287 -0.090 0.000 0.929 175 K CB -0.257 32.193 32.500 -0.084 0.000 0.714 175 K HN 0.394 nan 8.250 nan 0.000 0.440 176 D N 0.933 121.276 120.400 -0.094 0.000 2.097 176 D HA -0.147 4.492 4.640 -0.002 0.000 0.197 176 D C 2.068 178.308 176.300 -0.100 0.000 0.984 176 D CA 1.003 54.953 54.000 -0.083 0.000 0.826 176 D CB -0.186 40.570 40.800 -0.072 0.000 0.973 176 D HN 0.248 nan 8.370 nan 0.000 0.460 177 L N 0.645 121.788 121.223 -0.134 0.000 2.042 177 L HA -0.178 4.160 4.340 -0.002 0.000 0.210 177 L C 2.526 179.211 176.870 -0.308 0.000 1.076 177 L CA 1.356 56.063 54.840 -0.222 0.000 0.749 177 L CB -0.601 41.289 42.059 -0.281 0.000 0.893 177 L HN -0.004 nan 8.230 nan 0.000 0.432 178 A N -0.060 122.613 122.820 -0.244 0.000 1.874 178 A HA -0.153 4.166 4.320 -0.002 0.000 0.214 178 A C 2.135 179.654 177.584 -0.108 0.000 1.189 178 A CA 1.101 53.022 52.037 -0.194 0.000 0.615 178 A CB -0.383 18.526 19.000 -0.152 0.000 0.830 178 A HN 0.397 nan 8.150 nan 0.000 0.443 179 E N -0.569 119.582 120.200 -0.081 0.000 2.204 179 E HA -0.180 4.168 4.350 -0.002 0.000 0.195 179 E C 1.231 177.811 176.600 -0.034 0.000 0.990 179 E CA 1.180 57.553 56.400 -0.045 0.000 0.821 179 E CB -0.131 29.548 29.700 -0.036 0.000 0.750 179 E HN 0.616 nan 8.360 nan 0.000 0.477 180 N N 0.329 119.003 118.700 -0.043 0.000 2.280 180 N HA 0.004 4.742 4.740 -0.002 0.000 0.192 180 N C -0.944 174.561 175.510 -0.009 0.000 1.109 180 N CA 0.078 53.115 53.050 -0.022 0.000 0.855 180 N CB 0.536 39.010 38.487 -0.021 0.000 0.974 180 N HN -0.043 nan 8.380 nan 0.000 0.482 181 N N 0.917 119.607 118.700 -0.018 0.000 2.549 181 N HA 0.016 4.755 4.740 -0.002 0.000 0.281 181 N C -1.451 174.070 175.510 0.019 0.000 1.084 181 N CA -0.459 52.601 53.050 0.016 0.000 0.862 181 N CB 1.600 40.117 38.487 0.048 0.000 1.333 181 N HN 0.077 nan 8.380 nan 0.000 0.523 182 K N 0.850 121.267 120.400 0.027 0.000 2.491 182 K HA -0.008 4.311 4.320 -0.002 0.000 0.279 182 K C 1.038 177.667 176.600 0.048 0.000 1.026 182 K CA 1.322 57.627 56.287 0.030 0.000 1.070 182 K CB 0.053 32.569 32.500 0.028 0.000 0.887 182 K HN 0.836 nan 8.250 nan 0.000 0.481 183 G N 2.328 111.157 108.800 0.048 0.000 2.184 183 G HA2 -0.327 3.632 3.960 -0.002 0.000 0.264 183 G HA3 -0.327 3.632 3.960 -0.002 0.000 0.264 183 G C 0.230 175.185 174.900 0.091 0.000 0.975 183 G CA 0.388 45.532 45.100 0.072 0.000 0.642 183 G HN 0.962 nan 8.290 nan 0.000 0.536 184 A N 0.388 123.247 122.820 0.065 0.000 2.520 184 A HA 0.595 4.914 4.320 -0.002 0.000 0.245 184 A C 0.685 178.277 177.584 0.012 0.000 1.072 184 A CA 0.431 52.504 52.037 0.060 0.000 0.761 184 A CB 0.242 19.171 19.000 -0.118 0.000 1.004 184 A HN 0.343 nan 8.150 nan 0.000 0.499 185 R N 2.421 122.958 120.500 0.062 0.000 2.435 185 R HA 0.382 4.721 4.340 -0.002 0.000 0.308 185 R C -1.383 174.866 176.300 -0.086 0.000 0.975 185 R CA -0.518 55.559 56.100 -0.039 0.000 0.867 185 R CB 1.396 31.734 30.300 0.063 0.000 1.171 185 R HN 0.466 nan 8.270 nan 0.000 0.470 186 V N 4.870 124.679 119.914 -0.175 0.000 2.364 186 V HA 0.222 4.341 4.120 -0.002 0.000 0.272 186 V C 0.179 176.155 176.094 -0.197 0.000 1.036 186 V CA -0.888 61.325 62.300 -0.145 0.000 0.880 186 V CB 1.269 32.993 31.823 -0.164 0.000 0.991 186 V HN 0.433 nan 8.190 nan 0.000 0.460 187 L N 7.889 129.025 121.223 -0.146 0.000 2.261 187 L HA 0.518 4.856 4.340 -0.002 0.000 0.289 187 L C -0.239 176.562 176.870 -0.114 0.000 1.059 187 L CA 0.323 55.068 54.840 -0.158 0.000 0.816 187 L CB 1.144 43.135 42.059 -0.114 0.000 1.191 187 L HN 0.424 nan 8.230 nan 0.000 0.431 188 V N 6.296 126.134 119.914 -0.126 0.000 2.370 188 V HA 0.504 4.623 4.120 -0.002 0.000 0.283 188 V C -0.239 175.799 176.094 -0.093 0.000 1.023 188 V CA -0.578 61.658 62.300 -0.106 0.000 0.857 188 V CB 1.535 33.291 31.823 -0.111 0.000 0.985 188 V HN 0.535 nan 8.190 nan 0.000 0.443 189 V N 4.329 124.195 119.914 -0.079 0.000 2.443 189 V HA 0.359 4.477 4.120 -0.002 0.000 0.293 189 V C -0.323 175.740 176.094 -0.052 0.000 1.021 189 V CA -0.402 61.861 62.300 -0.060 0.000 0.848 189 V CB 1.736 33.532 31.823 -0.044 0.000 0.998 189 V HN 0.960 nan 8.190 nan 0.000 0.424 190 C N 3.650 122.926 119.300 -0.040 0.000 2.303 190 C HA 0.751 5.210 4.460 -0.002 0.000 0.326 190 C C 0.550 175.541 174.990 0.002 0.000 1.285 190 C CA -0.341 58.658 59.018 -0.032 0.000 1.675 190 C CB 0.870 28.590 27.740 -0.033 0.000 2.289 190 C HN 0.855 nan 8.230 nan 0.000 0.512 191 S N 3.360 119.060 115.700 0.000 0.000 2.733 191 S HA 0.480 4.949 4.470 -0.002 0.000 0.294 191 S C -1.177 173.419 174.600 -0.006 0.000 1.149 191 S CA -0.364 57.842 58.200 0.010 0.000 1.034 191 S CB 0.408 63.613 63.200 0.008 0.000 1.015 191 S HN 0.758 nan 8.310 nan 0.000 0.486 192 E N 3.035 123.228 120.200 -0.012 0.000 2.210 192 E HA 0.512 4.861 4.350 -0.002 0.000 0.266 192 E C -1.168 175.421 176.600 -0.019 0.000 0.883 192 E CA -0.732 55.645 56.400 -0.039 0.000 0.761 192 E CB 2.113 31.768 29.700 -0.075 0.000 1.156 192 E HN 0.406 nan 8.360 nan 0.000 0.412 193 V N 2.021 121.920 119.914 -0.025 0.000 2.525 193 V HA 0.111 4.230 4.120 -0.002 0.000 0.299 193 V C 1.175 177.291 176.094 0.037 0.000 1.034 193 V CA -0.684 61.619 62.300 0.005 0.000 0.863 193 V CB 1.647 33.430 31.823 -0.067 0.000 0.999 193 V HN 0.852 nan 8.190 nan 0.000 0.423 194 T N 0.596 115.215 114.554 0.108 0.000 3.219 194 T HA -0.062 4.287 4.350 -0.002 0.000 0.264 194 T C 1.629 176.463 174.700 0.223 0.000 1.178 194 T CA 0.948 63.155 62.100 0.178 0.000 1.057 194 T CB -0.039 68.987 68.868 0.264 0.000 0.919 194 T HN 0.807 nan 8.240 nan 0.000 0.545 195 A N 0.679 123.600 122.820 0.167 0.000 2.125 195 A HA 0.109 4.428 4.320 -0.002 0.000 0.219 195 A C 2.424 180.096 177.584 0.146 0.000 1.156 195 A CA 1.128 53.268 52.037 0.172 0.000 0.671 195 A CB -0.767 18.293 19.000 0.098 0.000 0.794 195 A HN 0.493 nan 8.150 nan 0.000 0.459 196 V N 0.039 120.018 119.914 0.108 0.000 2.788 196 V HA -0.069 4.049 4.120 -0.002 0.000 0.251 196 V C 2.298 178.471 176.094 0.131 0.000 1.068 196 V CA 2.502 64.853 62.300 0.085 0.000 1.090 196 V CB -0.187 31.652 31.823 0.028 0.000 0.710 196 V HN 0.781 nan 8.190 nan 0.000 0.467 197 T N -3.459 111.208 114.554 0.188 0.000 2.971 197 T HA 0.207 4.556 4.350 -0.002 0.000 0.252 197 T C 0.481 175.356 174.700 0.292 0.000 1.022 197 T CA -0.228 62.017 62.100 0.241 0.000 0.980 197 T CB -0.297 68.754 68.868 0.304 0.000 1.044 197 T HN 0.268 nan 8.240 nan 0.000 0.501 198 F N 4.589 124.653 119.950 0.189 0.000 2.529 198 F HA 0.477 5.002 4.527 -0.002 0.000 0.365 198 F C 0.530 176.435 175.800 0.175 0.000 1.102 198 F CA -0.666 57.461 58.000 0.212 0.000 1.271 198 F CB 0.460 39.597 39.000 0.229 0.000 1.120 198 F HN 0.389 nan 8.300 nan 0.000 0.579 199 R N 3.691 123.965 120.500 -0.377 0.000 2.728 199 R HA 0.568 4.907 4.340 -0.002 0.000 0.274 199 R C -0.731 175.391 176.300 -0.296 0.000 1.032 199 R CA -0.840 55.167 56.100 -0.155 0.000 0.866 199 R CB 0.183 30.465 30.300 -0.030 0.000 1.263 199 R HN 0.851 nan 8.270 nan 0.000 0.475 200 G N 0.919 109.635 108.800 -0.139 0.000 2.667 200 G HA2 0.398 4.357 3.960 -0.002 0.000 0.250 200 G HA3 0.398 4.357 3.960 -0.002 0.000 0.250 200 G C -2.165 172.674 174.900 -0.101 0.000 1.212 200 G CA -1.052 43.905 45.100 -0.238 0.000 0.874 200 G HN 0.552 nan 8.290 nan 0.000 0.561 201 P HA 0.291 nan 4.420 nan 0.000 0.282 201 P C -0.817 176.333 177.300 -0.249 0.000 1.249 201 P CA -0.296 62.654 63.100 -0.251 0.000 0.806 201 P CB 1.892 33.301 31.700 -0.486 0.000 0.984 202 S N 0.943 116.473 115.700 -0.283 0.000 2.672 202 S HA 0.283 4.751 4.470 -0.002 0.000 0.291 202 S C 0.507 174.977 174.600 -0.217 0.000 1.145 202 S CA -0.634 57.340 58.200 -0.378 0.000 1.013 202 S CB 0.306 63.004 63.200 -0.837 0.000 1.017 202 S HN 0.415 nan 8.310 nan 0.000 0.487 203 D N 3.110 123.413 120.400 -0.161 0.000 2.378 203 D HA -0.048 4.590 4.640 -0.002 0.000 0.227 203 D C 1.346 177.550 176.300 -0.160 0.000 1.012 203 D CA 0.983 54.918 54.000 -0.109 0.000 0.905 203 D CB -0.360 40.402 40.800 -0.063 0.000 0.895 203 D HN 0.546 nan 8.370 nan 0.000 0.532 204 T N -4.013 110.372 114.554 -0.280 0.000 3.040 204 T HA 0.120 4.468 4.350 -0.002 0.000 0.250 204 T C 0.185 174.516 174.700 -0.614 0.000 1.058 204 T CA -0.153 61.694 62.100 -0.423 0.000 0.988 204 T CB -0.394 68.166 68.868 -0.513 0.000 0.993 204 T HN 0.255 nan 8.240 nan 0.000 0.519 205 H N 1.035 119.994 119.070 -0.185 0.000 2.535 205 H HA 0.439 4.993 4.556 -0.002 0.000 0.232 205 H C 0.982 176.236 175.328 -0.124 0.000 1.405 205 H CA -0.617 55.336 56.048 -0.159 0.000 1.224 205 H CB 0.299 29.950 29.762 -0.186 0.000 1.763 205 H HN -0.035 nan 8.280 nan 0.000 0.529 206 L N 1.110 122.319 121.223 -0.023 0.000 2.187 206 L HA -0.181 4.158 4.340 -0.002 0.000 0.213 206 L C 1.863 178.732 176.870 -0.002 0.000 1.100 206 L CA 1.651 56.493 54.840 0.003 0.000 0.765 206 L CB -0.569 41.490 42.059 -0.000 0.000 0.904 206 L HN 0.680 nan 8.230 nan 0.000 0.437 207 D N -1.562 118.812 120.400 -0.044 0.000 2.178 207 D HA -0.189 4.450 4.640 -0.002 0.000 0.201 207 D C 2.118 178.302 176.300 -0.193 0.000 0.980 207 D CA 1.352 55.281 54.000 -0.118 0.000 0.842 207 D CB -0.229 40.476 40.800 -0.159 0.000 0.948 207 D HN 0.207 nan 8.370 nan 0.000 0.472 208 S N -0.743 114.879 115.700 -0.130 0.000 2.436 208 S HA -0.038 4.431 4.470 -0.002 0.000 0.228 208 S C 1.836 176.490 174.600 0.090 0.000 1.014 208 S CA 0.031 58.206 58.200 -0.041 0.000 0.950 208 S CB -0.348 62.867 63.200 0.024 0.000 0.784 208 S HN 0.180 nan 8.310 nan 0.000 0.504 209 L N 2.244 123.507 121.223 0.067 0.000 2.109 209 L HA 0.093 4.431 4.340 -0.002 0.000 0.207 209 L C 2.539 179.496 176.870 0.145 0.000 1.086 209 L CA 1.805 56.701 54.840 0.094 0.000 0.760 209 L CB -0.807 41.324 42.059 0.121 0.000 0.910 209 L HN 0.363 nan 8.230 nan 0.000 0.437 210 V N -1.108 118.877 119.914 0.118 0.000 2.453 210 V HA -0.174 3.944 4.120 -0.002 0.000 0.252 210 V C 2.254 178.325 176.094 -0.038 0.000 1.068 210 V CA 2.054 64.404 62.300 0.083 0.000 1.070 210 V CB -1.622 30.252 31.823 0.086 0.000 0.664 210 V HN 0.452 nan 8.190 nan 0.000 0.461 211 G N -0.804 107.968 108.800 -0.048 0.000 2.422 211 G HA2 -0.220 3.739 3.960 -0.002 0.000 0.218 211 G HA3 -0.220 3.739 3.960 -0.002 0.000 0.218 211 G C 1.507 175.986 174.900 -0.702 0.000 1.146 211 G CA 0.843 45.483 45.100 -0.767 0.000 0.769 211 G HN 0.563 nan 8.290 nan 0.000 0.547 212 Q N 0.397 120.070 119.800 -0.211 0.000 2.224 212 Q HA 0.084 4.422 4.340 -0.002 0.000 0.203 212 Q C 2.661 178.703 176.000 0.070 0.000 0.970 212 Q CA 1.171 56.907 55.803 -0.112 0.000 0.865 212 Q CB -0.414 28.121 28.738 -0.339 0.000 0.922 212 Q HN 0.501 nan 8.270 nan 0.000 0.445 213 A N -0.366 122.499 122.820 0.076 0.000 2.132 213 A HA 0.105 4.424 4.320 -0.002 0.000 0.213 213 A C 1.931 179.428 177.584 -0.145 0.000 1.154 213 A CA 0.342 52.336 52.037 -0.072 0.000 0.753 213 A CB -0.017 18.832 19.000 -0.251 0.000 0.826 213 A HN 0.265 nan 8.150 nan 0.000 0.469 214 L N -1.755 119.350 121.223 -0.197 0.000 2.349 214 L HA 0.257 4.596 4.340 -0.002 0.000 0.200 214 L C -0.107 176.801 176.870 0.063 0.000 1.064 214 L CA -0.277 54.495 54.840 -0.112 0.000 0.821 214 L CB -0.343 41.651 42.059 -0.108 0.000 1.027 214 L HN 0.176 nan 8.230 nan 0.000 0.476 215 F N 1.671 121.599 119.950 -0.037 0.000 2.543 215 F HA 0.416 4.942 4.527 -0.002 0.000 0.375 215 F C 0.976 176.760 175.800 -0.027 0.000 1.075 215 F CA -0.860 57.118 58.000 -0.037 0.000 1.225 215 F CB -0.538 38.439 39.000 -0.039 0.000 1.099 215 F HN -0.143 nan 8.300 nan 0.000 0.561 216 G N 1.994 110.894 108.800 0.167 0.000 2.714 216 G HA2 0.556 4.515 3.960 -0.002 0.000 0.292 216 G HA3 0.556 4.515 3.960 -0.002 0.000 0.292 216 G C -1.579 173.372 174.900 0.085 0.000 1.308 216 G CA -0.825 44.334 45.100 0.098 0.000 0.964 216 G HN 0.365 nan 8.290 nan 0.000 0.484 217 D N -1.057 119.411 120.400 0.113 0.000 2.217 217 D HA 0.718 5.356 4.640 -0.002 0.000 0.248 217 D C 0.417 176.764 176.300 0.079 0.000 1.008 217 D CA 0.356 54.416 54.000 0.100 0.000 0.914 217 D CB 1.800 42.690 40.800 0.151 0.000 1.182 217 D HN 0.816 nan 8.370 nan 0.000 0.451 218 G N -1.039 107.789 108.800 0.046 0.000 2.355 218 G HA2 0.610 4.569 3.960 -0.002 0.000 0.296 218 G HA3 0.610 4.569 3.960 -0.002 0.000 0.296 218 G C -1.947 173.033 174.900 0.133 0.000 1.507 218 G CA -0.374 44.775 45.100 0.081 0.000 0.823 218 G HN 0.577 nan 8.290 nan 0.000 0.569 219 A N -0.743 122.220 122.820 0.238 0.000 2.449 219 A HA 1.073 5.392 4.320 -0.002 0.000 0.302 219 A C -0.179 177.477 177.584 0.121 0.000 1.048 219 A CA 0.123 52.250 52.037 0.149 0.000 0.708 219 A CB 1.719 20.751 19.000 0.053 0.000 1.274 219 A HN 2.494 nan 8.150 nan 0.000 0.410 220 A N 0.690 123.537 122.820 0.046 0.000 2.393 220 A HA 0.910 5.228 4.320 -0.002 0.000 0.306 220 A C -0.297 177.228 177.584 -0.098 0.000 1.050 220 A CA 0.076 52.035 52.037 -0.129 0.000 0.724 220 A CB 1.390 20.339 19.000 -0.084 0.000 1.248 220 A HN 2.431 nan 8.150 nan 0.000 0.424 221 A N 1.963 124.703 122.820 -0.133 0.000 2.386 221 A HA 0.844 5.162 4.320 -0.002 0.000 0.311 221 A C -0.950 176.564 177.584 -0.116 0.000 1.068 221 A CA -0.418 51.555 52.037 -0.106 0.000 0.743 221 A CB 0.914 19.859 19.000 -0.092 0.000 1.258 221 A HN 0.876 nan 8.150 nan 0.000 0.429 222 L N 1.932 123.084 121.223 -0.119 0.000 2.333 222 L HA 0.617 4.956 4.340 -0.002 0.000 0.263 222 L C -0.992 175.760 176.870 -0.198 0.000 1.014 222 L CA -0.875 53.885 54.840 -0.134 0.000 0.820 222 L CB 1.986 43.979 42.059 -0.111 0.000 1.352 222 L HN 0.467 nan 8.230 nan 0.000 0.421 223 I N 2.398 122.811 120.570 -0.262 0.000 2.389 223 I HA 0.452 4.621 4.170 -0.002 0.000 0.288 223 I C -0.481 175.428 176.117 -0.347 0.000 0.999 223 I CA -0.450 60.578 61.300 -0.454 0.000 1.129 223 I CB 1.872 39.369 38.000 -0.838 0.000 1.288 223 I HN 0.172 nan 8.210 nan 0.000 0.444 224 V N 5.002 124.740 119.914 -0.295 0.000 2.604 224 V HA 0.968 5.087 4.120 -0.002 0.000 0.305 224 V C 0.267 176.249 176.094 -0.187 0.000 1.043 224 V CA -0.429 61.754 62.300 -0.195 0.000 0.888 224 V CB 2.064 33.800 31.823 -0.145 0.000 0.995 224 V HN 0.954 nan 8.190 nan 0.000 0.429 225 G N 1.873 110.599 108.800 -0.123 0.000 2.632 225 G HA2 0.568 4.527 3.960 -0.002 0.000 0.292 225 G HA3 0.568 4.527 3.960 -0.002 0.000 0.292 225 G C -1.266 173.610 174.900 -0.039 0.000 1.465 225 G CA -0.422 44.629 45.100 -0.082 0.000 0.824 225 G HN 0.579 nan 8.290 nan 0.000 0.509 226 S N -0.074 115.611 115.700 -0.025 0.000 2.690 226 S HA 0.575 5.043 4.470 -0.002 0.000 0.291 226 S C -0.544 174.064 174.600 0.013 0.000 1.138 226 S CA -0.281 57.914 58.200 -0.007 0.000 1.013 226 S CB 1.030 64.223 63.200 -0.013 0.000 1.053 226 S HN 0.710 nan 8.310 nan 0.000 0.539 227 D N 0.873 121.283 120.400 0.017 0.000 2.812 227 D HA -0.094 4.544 4.640 -0.002 0.000 0.237 227 D C -2.603 173.718 176.300 0.036 0.000 1.162 227 D CA 0.139 54.154 54.000 0.024 0.000 0.740 227 D CB -1.565 39.249 40.800 0.025 0.000 1.000 227 D HN 0.228 nan 8.370 nan 0.000 0.416 228 P HA 0.058 nan 4.420 nan 0.000 0.265 228 P C 0.143 177.470 177.300 0.045 0.000 1.193 228 P CA -0.437 62.695 63.100 0.053 0.000 0.765 228 P CB 0.720 32.444 31.700 0.041 0.000 0.823 229 V N 6.621 126.568 119.914 0.055 0.000 2.415 229 V HA 0.122 4.240 4.120 -0.002 0.000 0.267 229 V C -1.865 174.242 176.094 0.021 0.000 1.042 229 V CA -1.476 60.844 62.300 0.034 0.000 1.000 229 V CB 0.187 32.029 31.823 0.031 0.000 1.015 229 V HN 0.570 nan 8.190 nan 0.000 0.478 230 P HA 0.049 nan 4.420 nan 0.000 0.263 230 P C 0.477 177.776 177.300 -0.003 0.000 1.175 230 P CA 0.583 63.685 63.100 0.003 0.000 0.761 230 P CB 0.324 32.024 31.700 0.001 0.000 0.794 231 E N 0.825 121.022 120.200 -0.006 0.000 3.975 231 E HA -0.237 4.112 4.350 -0.002 0.000 0.342 231 E C 0.577 177.166 176.600 -0.018 0.000 0.677 231 E CA 1.119 57.512 56.400 -0.013 0.000 1.238 231 E CB -1.838 27.854 29.700 -0.014 0.000 1.665 231 E HN 0.456 nan 8.360 nan 0.000 0.429 232 I N -0.025 120.537 120.570 -0.014 0.000 3.565 232 I HA 0.180 4.348 4.170 -0.002 0.000 0.287 232 I C 0.163 176.270 176.117 -0.017 0.000 1.193 232 I CA 0.809 62.091 61.300 -0.030 0.000 1.402 232 I CB 0.481 38.457 38.000 -0.041 0.000 1.284 232 I HN 0.044 nan 8.210 nan 0.000 0.454 233 E N 1.268 121.482 120.200 0.024 0.000 2.221 233 E HA 0.413 4.761 4.350 -0.002 0.000 0.268 233 E C -0.779 175.854 176.600 0.055 0.000 0.933 233 E CA -0.939 55.510 56.400 0.081 0.000 0.809 233 E CB 1.233 31.026 29.700 0.155 0.000 1.190 233 E HN -0.142 nan 8.360 nan 0.000 0.406 234 K N 2.468 122.907 120.400 0.064 0.000 2.483 234 K HA 0.391 4.709 4.320 -0.002 0.000 0.256 234 K C -2.660 173.939 176.600 -0.000 0.000 0.961 234 K CA -2.267 54.029 56.287 0.016 0.000 0.873 234 K CB 1.403 33.901 32.500 -0.002 0.000 1.107 234 K HN 0.260 nan 8.250 nan 0.000 0.432 235 P HA 0.271 nan 4.420 nan 0.000 0.271 235 P C 0.420 177.656 177.300 -0.107 0.000 1.216 235 P CA -0.084 62.992 63.100 -0.041 0.000 0.776 235 P CB 0.860 32.539 31.700 -0.034 0.000 0.881 236 I N 0.567 121.055 120.570 -0.136 0.000 3.366 236 I HA 0.198 4.366 4.170 -0.002 0.000 0.267 236 I C 0.094 175.883 176.117 -0.546 0.000 1.149 236 I CA 0.590 61.686 61.300 -0.339 0.000 1.436 236 I CB 0.192 38.031 38.000 -0.268 0.000 1.379 236 I HN 0.185 nan 8.210 nan 0.000 0.460 237 F N 0.415 120.347 119.950 -0.030 0.000 2.613 237 F HA 0.436 4.961 4.527 -0.002 0.000 0.310 237 F C -0.529 175.277 175.800 0.009 0.000 1.085 237 F CA -0.895 57.105 58.000 -0.000 0.000 0.945 237 F CB 1.613 40.633 39.000 0.033 0.000 1.298 237 F HN -0.206 nan 8.300 nan 0.000 0.455 238 E N 2.319 122.666 120.200 0.246 0.000 2.187 238 E HA 0.493 4.842 4.350 -0.002 0.000 0.268 238 E C -0.961 175.727 176.600 0.147 0.000 0.896 238 E CA -0.802 55.683 56.400 0.141 0.000 0.766 238 E CB 2.346 32.103 29.700 0.094 0.000 1.142 238 E HN 0.473 nan 8.360 nan 0.000 0.408 239 M N 2.379 122.036 119.600 0.094 0.000 2.249 239 M HA 0.149 4.627 4.480 -0.002 0.000 0.351 239 M C 0.456 176.815 176.300 0.099 0.000 1.180 239 M CA -0.115 55.227 55.300 0.071 0.000 1.127 239 M CB 1.375 33.984 32.600 0.014 0.000 1.546 239 M HN 0.411 nan 8.290 nan 0.000 0.461 240 V N 1.764 121.754 119.914 0.128 0.000 2.948 240 V HA 0.206 4.325 4.120 -0.002 0.000 0.234 240 V C -0.564 175.646 176.094 0.194 0.000 1.205 240 V CA 0.350 62.755 62.300 0.176 0.000 1.234 240 V CB 0.538 32.521 31.823 0.265 0.000 1.020 240 V HN 0.903 nan 8.190 nan 0.000 0.491 241 W N 0.644 121.885 121.300 -0.098 0.000 3.256 241 W HA 0.580 5.239 4.660 -0.003 0.000 0.324 241 W C -0.872 175.554 176.519 -0.154 0.000 1.196 241 W CA -0.163 57.102 57.345 -0.135 0.000 1.206 241 W CB 1.663 31.007 29.460 -0.193 0.000 1.385 241 W HN 0.100 nan 8.180 nan 0.000 0.522 242 T N 1.947 116.016 114.554 -0.807 0.000 2.906 242 T HA 0.925 5.273 4.350 -0.002 0.000 0.295 242 T C -0.861 173.123 174.700 -1.192 0.000 1.061 242 T CA -0.492 61.145 62.100 -0.771 0.000 1.000 242 T CB 1.731 70.353 68.868 -0.410 0.000 1.103 242 T HN 1.214 nan 8.240 nan 0.000 0.486 243 A N 1.381 123.711 122.820 -0.816 0.000 2.594 243 A HA 0.844 5.162 4.320 -0.002 0.000 0.291 243 A C -1.329 176.088 177.584 -0.278 0.000 1.105 243 A CA -0.872 50.801 52.037 -0.607 0.000 0.694 243 A CB 2.115 20.749 19.000 -0.610 0.000 1.291 243 A HN 0.985 nan 8.150 nan 0.000 0.410 244 Q N 0.372 120.055 119.800 -0.196 0.000 2.284 244 Q HA 0.637 4.976 4.340 -0.002 0.000 0.269 244 Q C -1.567 174.362 176.000 -0.119 0.000 1.026 244 Q CA -0.266 55.445 55.803 -0.152 0.000 0.831 244 Q CB 2.373 31.005 28.738 -0.177 0.000 1.322 244 Q HN 0.891 nan 8.270 nan 0.000 0.419 245 T N 2.810 117.303 114.554 -0.101 0.000 2.841 245 T HA 0.640 4.988 4.350 -0.002 0.000 0.296 245 T C -1.327 173.320 174.700 -0.088 0.000 1.166 245 T CA -0.444 61.612 62.100 -0.073 0.000 1.007 245 T CB 1.129 69.987 68.868 -0.017 0.000 1.253 245 T HN 0.530 nan 8.240 nan 0.000 0.511 246 I N 2.527 123.058 120.570 -0.065 0.000 2.362 246 I HA 0.565 4.733 4.170 -0.002 0.000 0.289 246 I C 0.554 176.654 176.117 -0.028 0.000 0.994 246 I CA -1.001 60.264 61.300 -0.058 0.000 1.158 246 I CB 1.576 39.543 38.000 -0.055 0.000 1.315 246 I HN 0.740 nan 8.210 nan 0.000 0.451 247 A N 9.326 132.136 122.820 -0.017 0.000 2.450 247 A HA 0.453 4.772 4.320 -0.002 0.000 0.255 247 A C -2.198 175.382 177.584 -0.007 0.000 1.096 247 A CA -1.054 50.977 52.037 -0.010 0.000 0.778 247 A CB -0.436 18.558 19.000 -0.010 0.000 1.031 247 A HN 0.447 nan 8.150 nan 0.000 0.494 248 P HA 0.054 nan 4.420 nan 0.000 0.271 248 P C -0.567 176.732 177.300 -0.001 0.000 1.233 248 P CA 0.086 63.185 63.100 -0.003 0.000 0.789 248 P CB 0.344 32.044 31.700 -0.001 0.000 0.951 249 D N -0.428 119.973 120.400 0.002 0.000 2.733 249 D HA -0.137 4.501 4.640 -0.002 0.000 0.232 249 D C 0.376 176.680 176.300 0.007 0.000 1.161 249 D CA 1.522 55.524 54.000 0.004 0.000 0.653 249 D CB -1.606 39.196 40.800 0.003 0.000 1.052 249 D HN 0.550 nan 8.370 nan 0.000 0.424 250 S N -1.617 114.089 115.700 0.009 0.000 2.749 250 S HA 0.158 4.626 4.470 -0.002 0.000 0.246 250 S C 0.275 174.890 174.600 0.024 0.000 1.023 250 S CA -0.635 57.575 58.200 0.017 0.000 1.012 250 S CB 1.074 64.283 63.200 0.015 0.000 0.942 250 S HN 0.276 nan 8.310 nan 0.000 0.531 251 E N 1.188 121.400 120.200 0.020 0.000 2.376 251 E HA 0.410 4.758 4.350 -0.002 0.000 0.266 251 E C 1.254 177.872 176.600 0.030 0.000 1.009 251 E CA 1.051 57.465 56.400 0.023 0.000 0.902 251 E CB -0.084 29.626 29.700 0.017 0.000 0.972 251 E HN 0.546 nan 8.360 nan 0.000 0.439 252 G N 2.866 111.688 108.800 0.037 0.000 2.199 252 G HA2 -0.390 3.569 3.960 -0.002 0.000 0.254 252 G HA3 -0.390 3.569 3.960 -0.002 0.000 0.254 252 G C 0.984 175.918 174.900 0.057 0.000 0.982 252 G CA 0.549 45.673 45.100 0.040 0.000 0.632 252 G HN 0.780 nan 8.290 nan 0.000 0.529 253 A N -0.475 122.383 122.820 0.063 0.000 1.908 253 A HA 0.436 4.754 4.320 -0.002 0.000 0.218 253 A C 1.136 178.790 177.584 0.117 0.000 1.181 253 A CA 1.705 53.788 52.037 0.076 0.000 0.627 253 A CB -0.091 18.952 19.000 0.072 0.000 0.818 253 A HN 1.084 nan 8.150 nan 0.000 0.445 254 I N 0.207 120.865 120.570 0.146 0.000 2.534 254 I HA 0.392 4.560 4.170 -0.002 0.000 0.286 254 I C -1.709 174.521 176.117 0.188 0.000 1.094 254 I CA -0.702 60.738 61.300 0.233 0.000 1.055 254 I CB 2.278 40.453 38.000 0.292 0.000 1.225 254 I HN 0.404 nan 8.210 nan 0.000 0.435 255 D N 4.118 124.629 120.400 0.185 0.000 2.677 255 D HA 0.857 5.495 4.640 -0.002 0.000 0.298 255 D C -0.639 175.686 176.300 0.042 0.000 1.250 255 D CA -0.738 53.291 54.000 0.050 0.000 0.888 255 D CB 1.797 42.545 40.800 -0.086 0.000 1.397 255 D HN 0.642 nan 8.370 nan 0.000 0.461 256 G N -1.698 106.968 108.800 -0.223 0.000 2.646 256 G HA2 0.563 4.521 3.960 -0.002 0.000 0.291 256 G HA3 0.563 4.521 3.960 -0.002 0.000 0.291 256 G C -1.879 172.708 174.900 -0.522 0.000 1.445 256 G CA -0.824 44.161 45.100 -0.190 0.000 0.814 256 G HN 0.538 nan 8.290 nan 0.000 0.495 257 H N 0.891 120.028 119.070 0.111 0.000 2.840 257 H HA 0.297 4.852 4.556 -0.002 0.000 0.340 257 H C -1.010 174.354 175.328 0.060 0.000 1.004 257 H CA -0.697 55.388 56.048 0.062 0.000 1.288 257 H CB 2.483 32.269 29.762 0.041 0.000 1.607 257 H HN 0.358 nan 8.280 nan 0.000 0.522 258 L N 4.778 126.081 121.223 0.134 0.000 2.295 258 L HA 0.297 4.635 4.340 -0.002 0.000 0.288 258 L C -0.289 176.627 176.870 0.077 0.000 1.079 258 L CA 0.155 55.045 54.840 0.084 0.000 0.830 258 L CB -0.249 41.842 42.059 0.053 0.000 1.200 258 L HN 0.595 nan 8.230 nan 0.000 0.438 259 R N 3.086 123.625 120.500 0.065 0.000 3.076 259 R HA 0.322 4.660 4.340 -0.002 0.000 0.239 259 R C 0.840 177.153 176.300 0.022 0.000 1.392 259 R CA -0.697 55.427 56.100 0.040 0.000 1.044 259 R CB 0.512 30.834 30.300 0.037 0.000 1.389 259 R HN 0.478 nan 8.270 nan 0.000 0.498 260 E N 0.732 120.938 120.200 0.010 0.000 2.265 260 E HA -0.077 4.272 4.350 -0.002 0.000 0.196 260 E C 0.986 177.586 176.600 0.000 0.000 0.996 260 E CA 1.394 57.796 56.400 0.004 0.000 0.832 260 E CB 0.100 29.800 29.700 0.001 0.000 0.756 260 E HN 0.534 nan 8.360 nan 0.000 0.491 261 A N 0.784 123.598 122.820 -0.010 0.000 2.307 261 A HA 0.431 4.749 4.320 -0.002 0.000 0.218 261 A C 0.937 178.516 177.584 -0.008 0.000 1.228 261 A CA 0.626 52.646 52.037 -0.027 0.000 0.857 261 A CB -0.091 18.860 19.000 -0.081 0.000 0.897 261 A HN 0.272 nan 8.150 nan 0.000 0.495 262 G N -1.101 107.709 108.800 0.016 0.000 2.500 262 G HA2 0.094 4.052 3.960 -0.002 0.000 0.209 262 G HA3 0.094 4.052 3.960 -0.002 0.000 0.209 262 G C -0.670 174.262 174.900 0.054 0.000 1.283 262 G CA -0.274 44.848 45.100 0.038 0.000 0.960 262 G HN 1.135 nan 8.290 nan 0.000 0.528 263 L N 1.697 122.964 121.223 0.074 0.000 2.257 263 L HA 0.691 5.030 4.340 -0.002 0.000 0.290 263 L C 1.238 178.193 176.870 0.142 0.000 1.044 263 L CA 0.523 55.422 54.840 0.100 0.000 0.810 263 L CB 0.812 42.920 42.059 0.082 0.000 1.193 263 L HN 1.276 nan 8.230 nan 0.000 0.425 264 T N 2.334 116.995 114.554 0.180 0.000 2.909 264 T HA 0.495 4.843 4.350 -0.002 0.000 0.286 264 T C -0.384 174.539 174.700 0.372 0.000 1.002 264 T CA -0.501 61.740 62.100 0.234 0.000 1.074 264 T CB 0.856 69.880 68.868 0.260 0.000 0.984 264 T HN 0.474 nan 8.240 nan 0.000 0.495 265 F N 1.759 121.826 119.950 0.196 0.000 2.522 265 F HA 0.660 5.186 4.527 -0.002 0.000 0.324 265 F C -1.040 174.868 175.800 0.181 0.000 1.077 265 F CA -1.023 57.120 58.000 0.238 0.000 0.944 265 F CB 1.604 40.769 39.000 0.275 0.000 1.175 265 F HN 0.736 nan 8.300 nan 0.000 0.468 266 H N 5.058 123.891 119.070 -0.396 0.000 2.759 266 H HA 0.542 5.097 4.556 -0.002 0.000 0.354 266 H C -1.361 173.554 175.328 -0.688 0.000 1.074 266 H CA -0.595 55.154 56.048 -0.498 0.000 1.226 266 H CB 2.067 31.765 29.762 -0.106 0.000 1.648 266 H HN 0.762 nan 8.280 nan 0.000 0.529 267 L N 1.415 122.279 121.223 -0.598 0.000 2.271 267 L HA 0.588 4.926 4.340 -0.002 0.000 0.265 267 L C -0.135 176.690 176.870 -0.075 0.000 1.013 267 L CA -0.376 54.310 54.840 -0.258 0.000 0.820 267 L CB 1.618 43.548 42.059 -0.214 0.000 1.352 267 L HN 0.622 nan 8.230 nan 0.000 0.443 268 K N 0.640 121.043 120.400 0.005 0.000 2.589 268 K HA 0.260 4.579 4.320 -0.002 0.000 0.198 268 K C 0.800 177.411 176.600 0.018 0.000 1.114 268 K CA 0.471 56.767 56.287 0.016 0.000 1.070 268 K CB 0.724 33.244 32.500 0.033 0.000 0.860 268 K HN 1.004 nan 8.250 nan 0.000 0.536 269 G N 1.564 110.377 108.800 0.023 0.000 2.317 269 G HA2 -0.428 3.530 3.960 -0.002 0.000 0.265 269 G HA3 -0.428 3.530 3.960 -0.002 0.000 0.265 269 G C 0.983 175.894 174.900 0.018 0.000 0.983 269 G CA 1.309 46.422 45.100 0.023 0.000 0.641 269 G HN 0.449 nan 8.290 nan 0.000 0.556 270 A N -0.453 122.377 122.820 0.017 0.000 2.178 270 A HA 0.525 4.844 4.320 -0.002 0.000 0.211 270 A C 2.409 179.995 177.584 0.003 0.000 1.157 270 A CA 1.565 53.606 52.037 0.007 0.000 0.780 270 A CB -0.076 18.928 19.000 0.008 0.000 0.828 270 A HN 0.888 nan 8.150 nan 0.000 0.476 271 V N 1.047 120.973 119.914 0.020 0.000 2.278 271 V HA -0.241 3.878 4.120 -0.002 0.000 0.251 271 V C -0.087 175.986 176.094 -0.035 0.000 1.062 271 V CA 2.842 65.152 62.300 0.015 0.000 1.038 271 V CB -1.462 30.402 31.823 0.068 0.000 0.646 271 V HN 0.409 nan 8.190 nan 0.000 0.447 272 P HA -0.112 nan 4.420 nan 0.000 0.216 272 P C 1.170 178.421 177.300 -0.083 0.000 1.150 272 P CA 1.501 64.560 63.100 -0.068 0.000 0.837 272 P CB -0.064 31.614 31.700 -0.038 0.000 0.786 273 D N -0.808 119.560 120.400 -0.054 0.000 2.149 273 D HA -0.052 4.587 4.640 -0.002 0.000 0.201 273 D C 2.023 178.286 176.300 -0.061 0.000 0.972 273 D CA 0.926 54.896 54.000 -0.050 0.000 0.835 273 D CB -0.478 40.304 40.800 -0.029 0.000 0.966 273 D HN 0.209 nan 8.370 nan 0.000 0.476 274 I N 0.740 121.275 120.570 -0.059 0.000 2.286 274 I HA -0.208 3.961 4.170 -0.002 0.000 0.248 274 I C 2.411 178.464 176.117 -0.106 0.000 1.115 274 I CA 0.566 61.830 61.300 -0.060 0.000 1.392 274 I CB -0.063 37.915 38.000 -0.036 0.000 1.065 274 I HN -0.128 nan 8.210 nan 0.000 0.418 275 V N 0.221 120.030 119.914 -0.175 0.000 2.379 275 V HA -0.222 3.897 4.120 -0.002 0.000 0.245 275 V C 2.495 178.444 176.094 -0.242 0.000 1.044 275 V CA 2.081 64.194 62.300 -0.312 0.000 1.036 275 V CB -0.512 30.958 31.823 -0.589 0.000 0.664 275 V HN 0.389 nan 8.190 nan 0.000 0.453 276 S N -0.133 115.463 115.700 -0.173 0.000 2.370 276 S HA -0.236 4.232 4.470 -0.002 0.000 0.226 276 S C 2.024 176.581 174.600 -0.071 0.000 1.033 276 S CA 1.481 59.615 58.200 -0.110 0.000 1.011 276 S CB -0.336 62.817 63.200 -0.078 0.000 0.852 276 S HN 0.487 nan 8.310 nan 0.000 0.457 277 K N 1.374 121.737 120.400 -0.062 0.000 2.288 277 K HA 0.040 4.358 4.320 -0.002 0.000 0.201 277 K C 0.843 177.424 176.600 -0.031 0.000 1.048 277 K CA 0.762 57.028 56.287 -0.035 0.000 0.956 277 K CB -0.153 32.330 32.500 -0.028 0.000 0.746 277 K HN 0.304 nan 8.250 nan 0.000 0.461 278 N N 0.478 119.146 118.700 -0.053 0.000 2.220 278 N HA -0.028 4.710 4.740 -0.002 0.000 0.195 278 N C 1.457 176.938 175.510 -0.049 0.000 1.123 278 N CA 0.049 53.075 53.050 -0.040 0.000 0.874 278 N CB 0.345 38.807 38.487 -0.042 0.000 0.995 278 N HN 0.077 nan 8.380 nan 0.000 0.498 279 I N 1.531 122.051 120.570 -0.083 0.000 2.394 279 I HA -0.163 4.006 4.170 -0.002 0.000 0.251 279 I C 1.931 178.038 176.117 -0.016 0.000 1.136 279 I CA 1.422 62.656 61.300 -0.109 0.000 1.425 279 I CB -0.257 37.675 38.000 -0.112 0.000 1.079 279 I HN -0.030 nan 8.210 nan 0.000 0.425 280 T N 0.339 114.899 114.554 0.011 0.000 2.708 280 T HA -0.241 4.108 4.350 -0.002 0.000 0.266 280 T C 1.961 176.695 174.700 0.058 0.000 1.037 280 T CA 1.725 63.846 62.100 0.035 0.000 1.146 280 T CB -0.251 68.666 68.868 0.083 0.000 0.865 280 T HN 0.326 nan 8.240 nan 0.000 0.435 281 K N 1.058 121.492 120.400 0.056 0.000 2.074 281 K HA -0.119 4.200 4.320 -0.002 0.000 0.209 281 K C 2.455 179.110 176.600 0.092 0.000 1.048 281 K CA 1.413 57.740 56.287 0.066 0.000 0.926 281 K CB -0.343 32.186 32.500 0.049 0.000 0.713 281 K HN 0.288 nan 8.250 nan 0.000 0.444 282 A N 1.106 123.993 122.820 0.113 0.000 1.933 282 A HA -0.112 4.206 4.320 -0.002 0.000 0.218 282 A C 2.116 179.836 177.584 0.226 0.000 1.175 282 A CA 1.229 53.390 52.037 0.205 0.000 0.628 282 A CB -0.517 18.647 19.000 0.273 0.000 0.814 282 A HN 0.325 nan 8.150 nan 0.000 0.444 283 L N 0.002 121.336 121.223 0.184 0.000 2.027 283 L HA -0.171 4.168 4.340 -0.002 0.000 0.206 283 L C 2.732 179.711 176.870 0.182 0.000 1.074 283 L CA 1.639 56.565 54.840 0.143 0.000 0.745 283 L CB -0.689 41.207 42.059 -0.272 0.000 0.898 283 L HN 0.450 nan 8.230 nan 0.000 0.433 284 V N -2.537 117.465 119.914 0.147 0.000 2.343 284 V HA -0.244 3.874 4.120 -0.002 0.000 0.247 284 V C 2.292 178.381 176.094 -0.009 0.000 1.051 284 V CA 1.897 64.279 62.300 0.137 0.000 1.036 284 V CB -0.833 31.059 31.823 0.116 0.000 0.654 284 V HN 0.362 nan 8.190 nan 0.000 0.451 285 E N 1.390 121.578 120.200 -0.020 0.000 2.160 285 E HA -0.143 4.205 4.350 -0.002 0.000 0.195 285 E C 2.046 178.363 176.600 -0.471 0.000 0.991 285 E CA 1.832 58.168 56.400 -0.106 0.000 0.810 285 E CB -0.521 29.227 29.700 0.080 0.000 0.742 285 E HN 0.727 nan 8.360 nan 0.000 0.466 286 A N -1.253 121.284 122.820 -0.472 0.000 1.984 286 A HA 0.066 4.385 4.320 -0.002 0.000 0.214 286 A C 1.522 178.428 177.584 -1.130 0.000 1.173 286 A CA 0.672 52.081 52.037 -1.046 0.000 0.673 286 A CB -0.190 18.409 19.000 -0.668 0.000 0.830 286 A HN 0.307 nan 8.150 nan 0.000 0.453 287 F N -0.915 118.839 119.950 -0.327 0.000 2.717 287 F HA 0.236 4.762 4.527 -0.003 0.000 0.297 287 F C 1.927 177.585 175.800 -0.237 0.000 1.113 287 F CA 0.340 58.174 58.000 -0.277 0.000 1.319 287 F CB 0.134 39.073 39.000 -0.101 0.000 1.097 287 F HN 0.247 nan 8.300 nan 0.000 0.595 288 E N 1.286 121.450 120.200 -0.061 0.000 2.077 288 E HA -0.167 4.181 4.350 -0.002 0.000 0.193 288 E C -0.831 175.682 176.600 -0.145 0.000 0.989 288 E CA 1.232 57.591 56.400 -0.067 0.000 0.800 288 E CB -0.748 28.920 29.700 -0.053 0.000 0.746 288 E HN 0.179 nan 8.360 nan 0.000 0.452 289 P HA -0.093 nan 4.420 nan 0.000 0.231 289 P C 0.462 177.608 177.300 -0.256 0.000 1.158 289 P CA 0.958 63.906 63.100 -0.252 0.000 0.763 289 P CB 0.118 31.605 31.700 -0.354 0.000 0.805 290 L N -3.379 117.680 121.223 -0.273 0.000 2.664 290 L HA 0.330 4.669 4.340 -0.002 0.000 0.233 290 L C 1.504 178.265 176.870 -0.183 0.000 1.113 290 L CA 0.526 55.184 54.840 -0.302 0.000 0.896 290 L CB -0.355 41.404 42.059 -0.501 0.000 1.163 290 L HN 0.079 nan 8.230 nan 0.000 0.497 291 G N 1.312 110.040 108.800 -0.120 0.000 2.179 291 G HA2 -0.290 3.669 3.960 -0.002 0.000 0.260 291 G HA3 -0.290 3.669 3.960 -0.002 0.000 0.260 291 G C 0.272 175.136 174.900 -0.062 0.000 0.977 291 G CA -0.109 44.946 45.100 -0.075 0.000 0.641 291 G HN 0.286 nan 8.290 nan 0.000 0.533 292 I N 1.911 122.447 120.570 -0.057 0.000 2.379 292 I HA 0.289 4.457 4.170 -0.002 0.000 0.290 292 I C 1.325 177.396 176.117 -0.076 0.000 1.063 292 I CA 0.102 61.365 61.300 -0.060 0.000 1.351 292 I CB 1.403 39.365 38.000 -0.063 0.000 1.410 292 I HN 0.080 nan 8.210 nan 0.000 0.505 293 S N 2.688 118.281 115.700 -0.178 0.000 2.566 293 S HA -0.012 4.456 4.470 -0.002 0.000 0.234 293 S C 0.464 174.652 174.600 -0.686 0.000 1.075 293 S CA -0.130 57.876 58.200 -0.323 0.000 0.926 293 S CB -0.014 63.067 63.200 -0.198 0.000 0.811 293 S HN 0.729 nan 8.310 nan 0.000 0.518 294 D N 1.188 121.340 120.400 -0.414 0.000 2.348 294 D HA 0.049 4.688 4.640 -0.002 0.000 0.259 294 D C -0.326 175.803 176.300 -0.286 0.000 1.296 294 D CA -0.108 53.686 54.000 -0.344 0.000 0.931 294 D CB 0.079 40.795 40.800 -0.141 0.000 1.067 294 D HN 0.176 nan 8.370 nan 0.000 0.503 295 Y N 2.278 122.601 120.300 0.038 0.000 2.553 295 Y HA 0.102 4.651 4.550 -0.002 0.000 0.303 295 Y C 1.533 177.572 175.900 0.233 0.000 1.194 295 Y CA -0.079 58.097 58.100 0.127 0.000 1.305 295 Y CB -0.337 38.288 38.460 0.275 0.000 1.045 295 Y HN 0.462 nan 8.280 nan 0.000 0.514 296 N N -1.013 117.803 118.700 0.193 0.000 2.236 296 N HA -0.029 4.710 4.740 -0.002 0.000 0.196 296 N C 1.425 177.027 175.510 0.152 0.000 1.114 296 N CA 0.734 53.883 53.050 0.165 0.000 0.859 296 N CB 0.276 38.811 38.487 0.081 0.000 0.982 296 N HN 0.317 nan 8.380 nan 0.000 0.493 297 S N 0.038 115.808 115.700 0.117 0.000 2.575 297 S HA 0.170 4.639 4.470 -0.002 0.000 0.215 297 S C 0.840 175.520 174.600 0.133 0.000 0.966 297 S CA -0.492 57.770 58.200 0.104 0.000 0.911 297 S CB -0.323 62.910 63.200 0.056 0.000 0.780 297 S HN 0.275 nan 8.310 nan 0.000 0.514 298 I N -1.344 119.300 120.570 0.124 0.000 2.797 298 I HA 0.786 4.955 4.170 -0.002 0.000 0.307 298 I C -0.416 175.809 176.117 0.180 0.000 1.033 298 I CA -1.852 59.472 61.300 0.041 0.000 1.071 298 I CB 1.338 39.156 38.000 -0.303 0.000 1.255 298 I HN 0.047 nan 8.210 nan 0.000 0.445 299 F N 0.747 120.791 119.950 0.157 0.000 2.371 299 F HA 0.671 5.197 4.527 -0.002 0.000 0.329 299 F C -1.057 174.851 175.800 0.180 0.000 1.107 299 F CA -0.830 57.301 58.000 0.218 0.000 1.137 299 F CB 0.247 39.353 39.000 0.176 0.000 1.214 299 F HN 0.428 nan 8.300 nan 0.000 0.536 300 W N 2.980 124.423 121.300 0.239 0.000 2.666 300 W HA 0.715 5.373 4.660 -0.002 0.000 0.334 300 W C -1.433 175.189 176.519 0.172 0.000 1.051 300 W CA -0.649 56.787 57.345 0.151 0.000 1.224 300 W CB 1.974 31.525 29.460 0.152 0.000 1.405 300 W HN 0.296 nan 8.180 nan 0.000 0.513 301 I N 3.337 124.107 120.570 0.333 0.000 2.534 301 I HA 0.601 4.770 4.170 -0.002 0.000 0.286 301 I C -0.382 175.905 176.117 0.284 0.000 1.094 301 I CA -0.569 60.878 61.300 0.245 0.000 1.055 301 I CB 1.549 39.604 38.000 0.092 0.000 1.225 301 I HN 0.417 nan 8.210 nan 0.000 0.435 302 A N 3.730 126.754 122.820 0.340 0.000 2.393 302 A HA 0.645 4.964 4.320 -0.002 0.000 0.306 302 A C -1.052 176.686 177.584 0.257 0.000 1.050 302 A CA -0.683 51.578 52.037 0.373 0.000 0.724 302 A CB 0.726 20.094 19.000 0.614 0.000 1.248 302 A HN 0.752 nan 8.150 nan 0.000 0.424 303 H N 3.827 122.908 119.070 0.018 0.000 3.046 303 H HA 0.282 4.837 4.556 -0.002 0.000 0.303 303 H C -2.048 173.442 175.328 0.271 0.000 1.002 303 H CA -1.045 55.050 56.048 0.079 0.000 1.460 303 H CB 0.771 30.508 29.762 -0.041 0.000 1.493 303 H HN 0.306 nan 8.280 nan 0.000 0.559 304 P HA 0.116 nan 4.420 nan 0.000 0.219 304 P C 0.909 177.993 177.300 -0.360 0.000 1.832 304 P CA 0.021 63.005 63.100 -0.194 0.000 1.014 304 P CB 0.165 31.828 31.700 -0.062 0.000 1.939 305 G N 1.286 109.846 108.800 -0.400 0.000 2.475 305 G HA2 0.021 3.980 3.960 -0.002 0.000 0.220 305 G HA3 0.021 3.980 3.960 -0.002 0.000 0.220 305 G C 0.710 175.645 174.900 0.057 0.000 1.125 305 G CA 0.613 45.671 45.100 -0.070 0.000 0.755 305 G HN 0.635 nan 8.290 nan 0.000 0.565 306 G N -1.750 107.068 108.800 0.030 0.000 2.632 306 G HA2 0.521 4.480 3.960 -0.002 0.000 0.292 306 G HA3 0.521 4.480 3.960 -0.002 0.000 0.292 306 G C -2.020 172.889 174.900 0.015 0.000 1.465 306 G CA -0.069 45.052 45.100 0.034 0.000 0.824 306 G HN -0.133 nan 8.290 nan 0.000 0.509 307 P HA -0.100 nan 4.420 nan 0.000 0.217 307 P C 1.979 179.278 177.300 -0.003 0.000 1.150 307 P CA 1.732 64.832 63.100 0.001 0.000 0.832 307 P CB 0.217 31.912 31.700 -0.008 0.000 0.787 308 A N 0.280 123.098 122.820 -0.005 0.000 1.948 308 A HA -0.185 4.134 4.320 -0.002 0.000 0.220 308 A C 2.405 179.974 177.584 -0.026 0.000 1.177 308 A CA 1.579 53.608 52.037 -0.014 0.000 0.636 308 A CB -1.595 17.399 19.000 -0.009 0.000 0.815 308 A HN 0.146 nan 8.150 nan 0.000 0.449 309 I N -0.240 120.316 120.570 -0.025 0.000 2.127 309 I HA -0.299 3.870 4.170 -0.002 0.000 0.241 309 I C 2.409 178.501 176.117 -0.042 0.000 1.075 309 I CA 1.451 62.714 61.300 -0.062 0.000 1.334 309 I CB -0.474 37.488 38.000 -0.063 0.000 1.040 309 I HN 0.328 nan 8.210 nan 0.000 0.405 310 L N 0.150 121.375 121.223 0.004 0.000 2.012 310 L HA -0.246 4.093 4.340 -0.002 0.000 0.210 310 L C 2.247 179.098 176.870 -0.033 0.000 1.073 310 L CA 1.329 56.176 54.840 0.011 0.000 0.748 310 L CB -0.981 41.095 42.059 0.029 0.000 0.891 310 L HN 0.271 nan 8.230 nan 0.000 0.431 311 D N 0.024 120.406 120.400 -0.030 0.000 2.104 311 D HA -0.204 4.434 4.640 -0.002 0.000 0.194 311 D C 2.347 178.618 176.300 -0.048 0.000 0.994 311 D CA 1.300 55.278 54.000 -0.038 0.000 0.830 311 D CB -0.186 40.597 40.800 -0.028 0.000 0.959 311 D HN 0.429 nan 8.370 nan 0.000 0.452 312 Q N 0.033 119.804 119.800 -0.049 0.000 2.123 312 Q HA -0.051 4.288 4.340 -0.002 0.000 0.199 312 Q C 2.409 178.372 176.000 -0.062 0.000 0.966 312 Q CA 0.548 56.319 55.803 -0.053 0.000 0.845 312 Q CB 0.155 28.859 28.738 -0.056 0.000 0.907 312 Q HN 0.118 nan 8.270 nan 0.000 0.439 313 V N 1.170 121.039 119.914 -0.075 0.000 2.343 313 V HA -0.276 3.843 4.120 -0.002 0.000 0.247 313 V C 2.164 178.191 176.094 -0.112 0.000 1.051 313 V CA 2.047 64.300 62.300 -0.078 0.000 1.036 313 V CB -0.488 31.301 31.823 -0.057 0.000 0.654 313 V HN 0.414 nan 8.190 nan 0.000 0.451 314 E N -0.230 119.889 120.200 -0.135 0.000 2.058 314 E HA -0.325 4.024 4.350 -0.002 0.000 0.194 314 E C 2.300 178.845 176.600 -0.092 0.000 0.997 314 E CA 1.932 58.239 56.400 -0.155 0.000 0.801 314 E CB -0.110 29.514 29.700 -0.126 0.000 0.746 314 E HN 0.673 nan 8.360 nan 0.000 0.450 315 Q N 0.334 120.097 119.800 -0.062 0.000 2.050 315 Q HA -0.236 4.102 4.340 -0.002 0.000 0.202 315 Q C 2.115 178.102 176.000 -0.023 0.000 0.980 315 Q CA 1.905 57.685 55.803 -0.037 0.000 0.840 315 Q CB -0.053 28.666 28.738 -0.031 0.000 0.898 315 Q HN -0.041 nan 8.270 nan 0.000 0.424 316 K N 0.464 120.851 120.400 -0.022 0.000 2.032 316 K HA -0.129 4.190 4.320 -0.002 0.000 0.209 316 K C 1.634 178.251 176.600 0.028 0.000 1.048 316 K CA 1.594 57.881 56.287 0.000 0.000 0.927 316 K CB -0.317 32.180 32.500 -0.005 0.000 0.712 316 K HN 0.309 nan 8.250 nan 0.000 0.441 317 L N -0.075 121.166 121.223 0.029 0.000 2.591 317 L HA 0.258 4.597 4.340 -0.002 0.000 0.228 317 L C 0.544 177.449 176.870 0.058 0.000 1.133 317 L CA 0.258 55.153 54.840 0.092 0.000 0.880 317 L CB -0.333 41.803 42.059 0.127 0.000 1.033 317 L HN 0.342 nan 8.230 nan 0.000 0.450 318 A N 0.673 123.497 122.820 0.006 0.000 2.687 318 A HA -0.204 4.114 4.320 -0.002 0.000 0.299 318 A C 0.374 177.946 177.584 -0.019 0.000 1.497 318 A CA 0.433 52.467 52.037 -0.006 0.000 0.751 318 A CB -2.393 16.614 19.000 0.011 0.000 1.048 318 A HN 0.347 nan 8.150 nan 0.000 0.464 319 L N -0.824 120.358 121.223 -0.069 0.000 2.464 319 L HA 0.263 4.601 4.340 -0.002 0.000 0.264 319 L C 1.084 177.907 176.870 -0.078 0.000 1.199 319 L CA -0.207 54.570 54.840 -0.105 0.000 0.818 319 L CB 0.387 42.279 42.059 -0.278 0.000 1.102 319 L HN 0.395 nan 8.230 nan 0.000 0.473 320 K N 2.094 122.461 120.400 -0.055 0.000 2.270 320 K HA 0.117 4.435 4.320 -0.002 0.000 0.276 320 K C -1.624 174.948 176.600 -0.047 0.000 1.023 320 K CA -1.220 55.048 56.287 -0.031 0.000 0.955 320 K CB 0.678 33.177 32.500 -0.003 0.000 0.975 320 K HN 0.239 nan 8.250 nan 0.000 0.471 321 P HA -0.274 nan 4.420 nan 0.000 0.218 321 P C 0.570 177.860 177.300 -0.016 0.000 1.146 321 P CA 1.314 64.397 63.100 -0.029 0.000 0.820 321 P CB 0.119 31.810 31.700 -0.014 0.000 0.778 322 E N -0.343 119.857 120.200 0.000 0.000 2.204 322 E HA -0.174 4.175 4.350 -0.002 0.000 0.194 322 E C 1.462 178.084 176.600 0.036 0.000 0.989 322 E CA 0.739 57.154 56.400 0.026 0.000 0.824 322 E CB -0.501 29.223 29.700 0.040 0.000 0.756 322 E HN 0.061 nan 8.360 nan 0.000 0.477 323 K N 0.780 121.178 120.400 -0.004 0.000 2.044 323 K HA -0.080 4.239 4.320 -0.002 0.000 0.210 323 K C 1.819 178.432 176.600 0.022 0.000 1.049 323 K CA 1.251 57.529 56.287 -0.014 0.000 0.927 323 K CB -0.304 32.047 32.500 -0.248 0.000 0.713 323 K HN 0.322 nan 8.250 nan 0.000 0.443 324 M N 1.284 120.863 119.600 -0.035 0.000 2.568 324 M HA 0.008 4.487 4.480 -0.002 0.000 0.226 324 M C 1.457 177.798 176.300 0.068 0.000 1.148 324 M CA 0.237 55.553 55.300 0.027 0.000 1.007 324 M CB -0.992 31.594 32.600 -0.023 0.000 1.651 324 M HN 0.272 nan 8.290 nan 0.000 0.488 325 N N 1.128 119.870 118.700 0.071 0.000 2.084 325 N HA -0.134 4.604 4.740 -0.002 0.000 0.190 325 N C 1.607 177.177 175.510 0.100 0.000 1.030 325 N CA 1.564 54.658 53.050 0.074 0.000 0.849 325 N CB 0.325 38.852 38.487 0.067 0.000 1.012 325 N HN 0.324 nan 8.380 nan 0.000 0.423 326 A N 0.366 123.263 122.820 0.128 0.000 1.933 326 A HA -0.104 4.214 4.320 -0.002 0.000 0.218 326 A C 2.323 179.998 177.584 0.150 0.000 1.175 326 A CA 1.972 54.095 52.037 0.143 0.000 0.628 326 A CB -1.032 18.066 19.000 0.163 0.000 0.814 326 A HN 0.440 nan 8.150 nan 0.000 0.444 327 T N -0.225 114.422 114.554 0.155 0.000 2.643 327 T HA -0.140 4.208 4.350 -0.002 0.000 0.264 327 T C 2.042 176.812 174.700 0.116 0.000 1.045 327 T CA 1.565 63.755 62.100 0.149 0.000 1.155 327 T CB -0.266 68.702 68.868 0.166 0.000 0.863 327 T HN 0.522 nan 8.240 nan 0.000 0.420 328 R N 0.720 121.276 120.500 0.094 0.000 2.127 328 R HA -0.111 4.227 4.340 -0.002 0.000 0.238 328 R C 2.522 178.866 176.300 0.074 0.000 1.134 328 R CA 1.321 57.462 56.100 0.068 0.000 0.975 328 R CB -0.188 30.140 30.300 0.047 0.000 0.865 328 R HN 0.351 nan 8.270 nan 0.000 0.447 329 E N 0.515 120.771 120.200 0.094 0.000 2.072 329 E HA -0.112 4.237 4.350 -0.002 0.000 0.191 329 E C 1.786 178.475 176.600 0.148 0.000 0.985 329 E CA 1.069 57.531 56.400 0.103 0.000 0.801 329 E CB -0.005 29.763 29.700 0.113 0.000 0.750 329 E HN 0.038 nan 8.360 nan 0.000 0.452 330 V N 0.715 120.747 119.914 0.196 0.000 2.307 330 V HA -0.202 3.916 4.120 -0.002 0.000 0.245 330 V C 2.420 178.649 176.094 0.225 0.000 1.045 330 V CA 1.605 64.084 62.300 0.298 0.000 1.024 330 V CB -0.588 31.372 31.823 0.228 0.000 0.651 330 V HN 0.339 nan 8.190 nan 0.000 0.449 331 L N 0.125 121.420 121.223 0.119 0.000 2.079 331 L HA -0.147 4.192 4.340 -0.002 0.000 0.210 331 L C 2.581 179.477 176.870 0.043 0.000 1.081 331 L CA 2.455 57.334 54.840 0.065 0.000 0.752 331 L CB -0.759 41.320 42.059 0.034 0.000 0.896 331 L HN 0.325 nan 8.230 nan 0.000 0.433 332 S N -1.101 114.621 115.700 0.036 0.000 2.368 332 S HA -0.134 4.335 4.470 -0.002 0.000 0.224 332 S C 1.821 176.390 174.600 -0.053 0.000 1.029 332 S CA 1.332 59.528 58.200 -0.007 0.000 0.988 332 S CB -0.266 62.935 63.200 0.001 0.000 0.838 332 S HN 0.597 nan 8.310 nan 0.000 0.462 333 E N -0.881 119.275 120.200 -0.074 0.000 2.400 333 E HA 0.100 4.448 4.350 -0.002 0.000 0.195 333 E C 0.395 176.732 176.600 -0.438 0.000 1.012 333 E CA 0.554 56.781 56.400 -0.288 0.000 0.875 333 E CB 0.160 29.607 29.700 -0.422 0.000 0.859 333 E HN 0.747 nan 8.360 nan 0.000 0.498 334 Y N -0.952 119.378 120.300 0.049 0.000 2.515 334 Y HA 0.322 4.871 4.550 -0.002 0.000 0.267 334 Y C 1.203 177.078 175.900 -0.041 0.000 1.058 334 Y CA 0.121 58.241 58.100 0.033 0.000 1.231 334 Y CB 0.900 39.290 38.460 -0.117 0.000 1.350 334 Y HN 0.038 nan 8.280 nan 0.000 0.554 335 G N 1.723 110.574 108.800 0.085 0.000 2.645 335 G HA2 -0.325 3.633 3.960 -0.002 0.000 0.239 335 G HA3 -0.325 3.633 3.960 -0.002 0.000 0.239 335 G C -0.522 174.404 174.900 0.044 0.000 1.331 335 G CA -0.245 44.878 45.100 0.038 0.000 0.890 335 G HN 0.279 nan 8.290 nan 0.000 0.572 336 N N 0.800 119.547 118.700 0.077 0.000 2.482 336 N HA 0.396 5.135 4.740 -0.002 0.000 0.242 336 N C 1.034 176.587 175.510 0.072 0.000 1.100 336 N CA -0.189 52.921 53.050 0.101 0.000 0.946 336 N CB -0.031 38.590 38.487 0.223 0.000 1.227 336 N HN 0.471 nan 8.380 nan 0.000 0.508 337 M N 2.051 121.644 119.600 -0.011 0.000 2.723 337 M HA 0.058 4.537 4.480 -0.002 0.000 0.270 337 M C 1.045 177.301 176.300 -0.074 0.000 1.282 337 M CA -0.244 55.008 55.300 -0.080 0.000 0.995 337 M CB -0.424 32.045 32.600 -0.220 0.000 1.430 337 M HN 0.619 nan 8.290 nan 0.000 0.477 338 S N 1.190 116.871 115.700 -0.031 0.000 3.927 338 S HA -0.326 4.143 4.470 -0.002 0.000 0.618 338 S C 1.528 176.056 174.600 -0.119 0.000 2.201 338 S CA 2.208 60.347 58.200 -0.102 0.000 4.160 338 S CB -1.265 61.783 63.200 -0.254 0.000 0.266 338 S HN 0.759 nan 8.310 nan 0.000 0.760 339 S N 1.681 117.262 115.700 -0.199 0.000 2.423 339 S HA -0.074 4.394 4.470 -0.002 0.000 0.238 339 S C 2.015 176.576 174.600 -0.065 0.000 1.028 339 S CA 2.275 60.370 58.200 -0.175 0.000 1.000 339 S CB -1.205 61.884 63.200 -0.184 0.000 0.797 339 S HN 1.683 nan 8.310 nan 0.000 0.487 340 A N 0.565 123.373 122.820 -0.020 0.000 2.014 340 A HA 0.056 4.374 4.320 -0.002 0.000 0.218 340 A C 2.450 180.121 177.584 0.145 0.000 1.163 340 A CA 1.018 53.106 52.037 0.085 0.000 0.652 340 A CB -1.463 17.615 19.000 0.130 0.000 0.808 340 A HN 0.708 nan 8.150 nan 0.000 0.449 341 C N -0.596 118.738 119.300 0.056 0.000 2.367 341 C HA -0.199 4.260 4.460 -0.002 0.000 0.276 341 C C 2.825 177.907 174.990 0.153 0.000 1.195 341 C CA 1.652 60.716 59.018 0.077 0.000 1.756 341 C CB -1.538 26.298 27.740 0.160 0.000 2.046 341 C HN 0.698 nan 8.230 nan 0.000 0.453 342 V N -0.087 119.912 119.914 0.141 0.000 2.594 342 V HA -0.166 3.952 4.120 -0.002 0.000 0.253 342 V C 1.983 178.127 176.094 0.083 0.000 1.069 342 V CA 2.006 64.367 62.300 0.102 0.000 1.082 342 V CB -0.993 30.859 31.823 0.048 0.000 0.680 342 V HN 0.633 nan 8.190 nan 0.000 0.469 343 L N -1.835 119.447 121.223 0.097 0.000 2.072 343 L HA 0.037 4.376 4.340 -0.002 0.000 0.205 343 L C 2.598 179.520 176.870 0.088 0.000 1.079 343 L CA 1.467 56.343 54.840 0.060 0.000 0.752 343 L CB -0.690 41.385 42.059 0.025 0.000 0.906 343 L HN 0.248 nan 8.230 nan 0.000 0.436 344 F N 0.640 120.553 119.950 -0.061 0.000 2.171 344 F HA -0.195 4.331 4.527 -0.002 0.000 0.300 344 F C 2.380 178.173 175.800 -0.011 0.000 1.090 344 F CA 1.415 59.361 58.000 -0.090 0.000 1.293 344 F CB -0.427 38.453 39.000 -0.199 0.000 1.013 344 F HN -0.065 nan 8.300 nan 0.000 0.486 345 I N -0.692 120.008 120.570 0.216 0.000 2.315 345 I HA -0.300 3.869 4.170 -0.002 0.000 0.248 345 I C 2.248 178.443 176.117 0.130 0.000 1.117 345 I CA 1.031 62.431 61.300 0.168 0.000 1.404 345 I CB -0.511 37.582 38.000 0.156 0.000 1.071 345 I HN 0.109 nan 8.210 nan 0.000 0.419 346 L N 0.284 121.558 121.223 0.085 0.000 2.017 346 L HA -0.255 4.083 4.340 -0.002 0.000 0.208 346 L C 2.325 179.314 176.870 0.198 0.000 1.073 346 L CA 1.545 56.432 54.840 0.079 0.000 0.745 346 L CB -0.643 41.415 42.059 -0.002 0.000 0.894 346 L HN 0.253 nan 8.230 nan 0.000 0.432 347 D N -0.024 120.443 120.400 0.112 0.000 2.104 347 D HA -0.260 4.378 4.640 -0.002 0.000 0.194 347 D C 2.037 178.387 176.300 0.084 0.000 0.994 347 D CA 1.346 55.385 54.000 0.065 0.000 0.830 347 D CB 0.126 40.895 40.800 -0.051 0.000 0.959 347 D HN 0.211 nan 8.370 nan 0.000 0.452 348 E N -0.138 120.128 120.200 0.110 0.000 2.077 348 E HA -0.169 4.180 4.350 -0.002 0.000 0.193 348 E C 2.176 178.847 176.600 0.119 0.000 0.989 348 E CA 1.084 57.560 56.400 0.126 0.000 0.800 348 E CB -0.485 29.316 29.700 0.169 0.000 0.746 348 E HN 0.442 nan 8.360 nan 0.000 0.452 349 M N 0.190 119.876 119.600 0.143 0.000 2.175 349 M HA -0.137 4.341 4.480 -0.002 0.000 0.264 349 M C 2.055 178.419 176.300 0.107 0.000 1.063 349 M CA 1.986 57.370 55.300 0.140 0.000 1.119 349 M CB -0.067 32.639 32.600 0.176 0.000 1.377 349 M HN 0.117 nan 8.290 nan 0.000 0.415 350 R N -0.138 120.438 120.500 0.126 0.000 2.119 350 R HA 0.005 4.344 4.340 -0.002 0.000 0.222 350 R C 1.830 178.112 176.300 -0.030 0.000 1.088 350 R CA 1.310 57.402 56.100 -0.014 0.000 0.984 350 R CB -0.647 29.588 30.300 -0.109 0.000 0.884 350 R HN 0.288 nan 8.270 nan 0.000 0.447 351 K N 0.628 121.034 120.400 0.010 0.000 2.025 351 K HA -0.004 4.315 4.320 -0.002 0.000 0.207 351 K C 1.934 178.539 176.600 0.008 0.000 1.049 351 K CA 1.252 57.541 56.287 0.004 0.000 0.933 351 K CB 0.026 32.539 32.500 0.022 0.000 0.714 351 K HN 0.046 nan 8.250 nan 0.000 0.438 352 K N 0.551 120.968 120.400 0.028 0.000 2.026 352 K HA -0.069 4.250 4.320 -0.002 0.000 0.208 352 K C 2.222 178.828 176.600 0.011 0.000 1.048 352 K CA 1.331 57.636 56.287 0.029 0.000 0.929 352 K CB -0.297 32.233 32.500 0.050 0.000 0.713 352 K HN 0.017 nan 8.250 nan 0.000 0.439 353 S N 0.619 116.318 115.700 -0.001 0.000 2.383 353 S HA -0.110 4.358 4.470 -0.002 0.000 0.229 353 S C 2.020 176.599 174.600 -0.035 0.000 1.030 353 S CA 1.771 59.957 58.200 -0.024 0.000 1.002 353 S CB -0.300 62.865 63.200 -0.058 0.000 0.829 353 S HN 0.390 nan 8.310 nan 0.000 0.467 354 T N 2.215 116.744 114.554 -0.042 0.000 2.770 354 T HA -0.140 4.209 4.350 -0.002 0.000 0.263 354 T C 2.032 176.717 174.700 -0.025 0.000 1.039 354 T CA 1.463 63.537 62.100 -0.044 0.000 1.142 354 T CB -0.380 68.458 68.868 -0.051 0.000 0.868 354 T HN 0.645 nan 8.240 nan 0.000 0.435 355 Q N 1.334 121.126 119.800 -0.013 0.000 2.124 355 Q HA -0.112 4.227 4.340 -0.002 0.000 0.202 355 Q C 1.148 177.147 176.000 -0.003 0.000 0.977 355 Q CA 1.388 57.188 55.803 -0.005 0.000 0.850 355 Q CB -0.180 28.561 28.738 0.005 0.000 0.901 355 Q HN 0.276 nan 8.270 nan 0.000 0.429 356 N N 0.347 119.047 118.700 -0.002 0.000 2.362 356 N HA 0.124 4.862 4.740 -0.002 0.000 0.204 356 N C -0.036 175.471 175.510 -0.004 0.000 1.166 356 N CA 0.834 53.885 53.050 0.001 0.000 0.831 356 N CB 0.529 39.021 38.487 0.009 0.000 1.008 356 N HN 0.477 nan 8.380 nan 0.000 0.472 357 G N 0.863 109.656 108.800 -0.012 0.000 2.395 357 G HA2 -0.277 3.681 3.960 -0.002 0.000 0.300 357 G HA3 -0.277 3.681 3.960 -0.002 0.000 0.300 357 G C -0.131 174.759 174.900 -0.017 0.000 0.998 357 G CA 0.153 45.244 45.100 -0.016 0.000 1.046 357 G HN 0.149 nan 8.290 nan 0.000 0.513 358 L N -0.497 120.713 121.223 -0.021 0.000 2.454 358 L HA 0.419 4.757 4.340 -0.002 0.000 0.256 358 L C 2.009 178.860 176.870 -0.033 0.000 1.136 358 L CA 0.187 55.015 54.840 -0.021 0.000 0.804 358 L CB 0.827 42.874 42.059 -0.019 0.000 1.181 358 L HN 0.437 nan 8.230 nan 0.000 0.469 359 K N -0.893 119.490 120.400 -0.028 0.000 2.283 359 K HA -0.015 4.303 4.320 -0.002 0.000 0.202 359 K C 0.287 176.852 176.600 -0.059 0.000 1.048 359 K CA 1.133 57.399 56.287 -0.035 0.000 0.948 359 K CB -0.230 32.258 32.500 -0.021 0.000 0.742 359 K HN 0.748 nan 8.250 nan 0.000 0.458 360 T N -2.823 111.685 114.554 -0.076 0.000 2.812 360 T HA 0.164 4.512 4.350 -0.002 0.000 0.294 360 T C 0.866 175.459 174.700 -0.178 0.000 1.159 360 T CA -0.308 61.718 62.100 -0.124 0.000 1.008 360 T CB 1.594 70.393 68.868 -0.115 0.000 1.289 360 T HN 0.114 nan 8.240 nan 0.000 0.514 361 T N -2.151 112.234 114.554 -0.283 0.000 3.035 361 T HA 0.194 4.543 4.350 -0.002 0.000 0.268 361 T C 1.549 176.043 174.700 -0.344 0.000 1.109 361 T CA 0.721 62.587 62.100 -0.390 0.000 1.119 361 T CB -0.643 67.767 68.868 -0.764 0.000 0.900 361 T HN 1.025 nan 8.240 nan 0.000 0.503 362 G N 1.301 109.841 108.800 -0.432 0.000 3.882 362 G HA2 0.383 4.342 3.960 -0.002 0.000 0.283 362 G HA3 0.383 4.342 3.960 -0.002 0.000 0.283 362 G C -0.054 174.661 174.900 -0.308 0.000 1.283 362 G CA -0.676 43.904 45.100 -0.866 0.000 1.402 362 G HN 0.544 nan 8.290 nan 0.000 0.618 363 E N -1.130 118.993 120.200 -0.128 0.000 2.586 363 E HA -0.282 4.066 4.350 -0.002 0.000 0.259 363 E C 1.514 178.128 176.600 0.022 0.000 1.107 363 E CA 0.467 56.867 56.400 0.000 0.000 0.754 363 E CB -1.545 28.209 29.700 0.091 0.000 1.335 363 E HN 1.263 nan 8.360 nan 0.000 0.411 364 G N -0.622 108.166 108.800 -0.020 0.000 2.179 364 G HA2 -0.345 3.613 3.960 -0.002 0.000 0.260 364 G HA3 -0.345 3.613 3.960 -0.002 0.000 0.260 364 G C 0.347 175.275 174.900 0.046 0.000 0.977 364 G CA 0.746 45.849 45.100 0.004 0.000 0.641 364 G HN 0.268 nan 8.290 nan 0.000 0.533 365 L N -0.406 120.883 121.223 0.110 0.000 2.400 365 L HA 0.602 4.941 4.340 -0.002 0.000 0.264 365 L C 1.600 178.590 176.870 0.200 0.000 1.061 365 L CA -0.163 54.793 54.840 0.194 0.000 0.799 365 L CB 1.073 43.328 42.059 0.326 0.000 1.240 365 L HN 0.258 nan 8.230 nan 0.000 0.461 366 E N 0.274 120.564 120.200 0.151 0.000 2.065 366 E HA -0.010 4.338 4.350 -0.002 0.000 0.191 366 E C -0.388 176.178 176.600 -0.057 0.000 0.960 366 E CA 0.233 56.599 56.400 -0.056 0.000 0.824 366 E CB 0.138 29.687 29.700 -0.253 0.000 0.793 366 E HN 0.466 nan 8.360 nan 0.000 0.459 367 W N -0.130 121.295 121.300 0.208 0.000 2.516 367 W HA 0.631 5.290 4.660 -0.002 0.000 0.343 367 W C 0.282 176.508 176.519 -0.489 0.000 1.094 367 W CA -0.339 57.026 57.345 0.033 0.000 1.250 367 W CB 1.699 31.207 29.460 0.081 0.000 1.308 367 W HN 0.154 nan 8.180 nan 0.000 0.588 368 G N -0.110 108.258 108.800 -0.719 0.000 2.682 368 G HA2 0.576 4.534 3.960 -0.002 0.000 0.290 368 G HA3 0.576 4.534 3.960 -0.002 0.000 0.290 368 G C -2.256 172.272 174.900 -0.621 0.000 1.425 368 G CA -0.792 43.380 45.100 -1.547 0.000 0.807 368 G HN 0.558 nan 8.290 nan 0.000 0.482 369 V N -0.063 119.470 119.914 -0.634 0.000 2.876 369 V HA 0.871 4.989 4.120 -0.002 0.000 0.312 369 V C -1.350 174.418 176.094 -0.543 0.000 1.085 369 V CA -0.938 61.042 62.300 -0.533 0.000 0.945 369 V CB 1.841 33.266 31.823 -0.664 0.000 1.017 369 V HN 0.919 nan 8.190 nan 0.000 0.428 370 L N 5.414 126.320 121.223 -0.528 0.000 2.385 370 L HA 0.742 5.081 4.340 -0.002 0.000 0.273 370 L C -1.884 174.726 176.870 -0.433 0.000 0.990 370 L CA -0.305 54.334 54.840 -0.335 0.000 0.821 370 L CB 1.777 43.711 42.059 -0.208 0.000 1.279 370 L HN 0.658 nan 8.230 nan 0.000 0.412 371 F N 2.451 122.307 119.950 -0.157 0.000 2.540 371 F HA 0.743 5.269 4.527 -0.002 0.000 0.317 371 F C 0.614 176.081 175.800 -0.555 0.000 1.104 371 F CA -0.751 57.059 58.000 -0.315 0.000 0.913 371 F CB 2.302 41.124 39.000 -0.296 0.000 1.170 371 F HN 0.439 nan 8.300 nan 0.000 0.450 372 G N 2.305 110.945 108.800 -0.267 0.000 2.452 372 G HA2 0.676 4.635 3.960 -0.002 0.000 0.324 372 G HA3 0.676 4.635 3.960 -0.002 0.000 0.324 372 G C -1.940 172.767 174.900 -0.322 0.000 1.214 372 G CA -0.420 44.508 45.100 -0.285 0.000 0.947 372 G HN 0.282 nan 8.290 nan 0.000 0.478 373 F N 0.494 120.588 119.950 0.240 0.000 2.547 373 F HA 0.837 5.363 4.527 -0.002 0.000 0.316 373 F C 0.586 176.543 175.800 0.262 0.000 1.121 373 F CA -0.841 57.302 58.000 0.239 0.000 0.911 373 F CB 2.438 41.583 39.000 0.242 0.000 1.179 373 F HN 0.860 nan 8.300 nan 0.000 0.443 374 G N 1.198 110.313 108.800 0.524 0.000 2.561 374 G HA2 0.555 4.513 3.960 -0.002 0.000 0.310 374 G HA3 0.555 4.513 3.960 -0.002 0.000 0.310 374 G C -3.390 171.776 174.900 0.444 0.000 1.292 374 G CA -1.514 43.875 45.100 0.481 0.000 0.811 374 G HN 0.234 nan 8.290 nan 0.000 0.482 375 P HA 0.227 nan 4.420 nan 0.000 0.259 375 P C 0.781 178.220 177.300 0.231 0.000 1.155 375 P CA 2.185 65.452 63.100 0.278 0.000 0.759 375 P CB 0.788 32.632 31.700 0.239 0.000 0.753 376 G N 2.833 111.707 108.800 0.124 0.000 4.399 376 G HA2 -0.107 3.851 3.960 -0.002 0.000 0.158 376 G HA3 -0.107 3.851 3.960 -0.002 0.000 0.158 376 G C -0.519 174.400 174.900 0.032 0.000 1.911 376 G CA -0.472 44.654 45.100 0.044 0.000 0.926 376 G HN 0.552 nan 8.290 nan 0.000 0.292 377 L N 3.019 124.266 121.223 0.040 0.000 2.360 377 L HA 0.617 4.956 4.340 -0.002 0.000 0.276 377 L C -0.034 176.848 176.870 0.019 0.000 1.121 377 L CA 0.003 54.884 54.840 0.069 0.000 0.845 377 L CB 1.288 43.390 42.059 0.073 0.000 1.143 377 L HN 0.300 nan 8.230 nan 0.000 0.452 378 T N 5.963 120.510 114.554 -0.011 0.000 2.907 378 T HA 0.552 4.900 4.350 -0.002 0.000 0.284 378 T C -0.203 174.468 174.700 -0.049 0.000 1.004 378 T CA -0.229 61.746 62.100 -0.209 0.000 1.063 378 T CB 1.140 69.529 68.868 -0.798 0.000 0.992 378 T HN 0.376 nan 8.240 nan 0.000 0.483 379 I N 2.568 123.110 120.570 -0.047 0.000 2.439 379 I HA 0.306 4.474 4.170 -0.002 0.000 0.285 379 I C -0.097 176.041 176.117 0.035 0.000 1.021 379 I CA -0.790 60.585 61.300 0.125 0.000 1.091 379 I CB 1.718 39.818 38.000 0.167 0.000 1.242 379 I HN 0.395 nan 8.210 nan 0.000 0.439 380 E N 4.563 124.795 120.200 0.054 0.000 2.191 380 E HA 0.475 4.823 4.350 -0.002 0.000 0.278 380 E C -0.809 175.849 176.600 0.097 0.000 0.972 380 E CA -0.334 56.073 56.400 0.013 0.000 0.804 380 E CB 2.420 32.134 29.700 0.025 0.000 1.110 380 E HN 0.423 nan 8.360 nan 0.000 0.394 381 T N 1.465 116.024 114.554 0.008 0.000 2.841 381 T HA 0.469 4.817 4.350 -0.002 0.000 0.283 381 T C -0.562 174.019 174.700 -0.198 0.000 1.000 381 T CA -0.565 61.498 62.100 -0.062 0.000 0.977 381 T CB 1.404 70.320 68.868 0.079 0.000 0.979 381 T HN 0.095 nan 8.240 nan 0.000 0.446 382 V N 3.424 123.178 119.914 -0.267 0.000 2.524 382 V HA 0.393 4.512 4.120 -0.002 0.000 0.297 382 V C -0.188 175.785 176.094 -0.202 0.000 1.035 382 V CA -0.868 61.312 62.300 -0.200 0.000 0.867 382 V CB 1.869 33.590 31.823 -0.171 0.000 1.004 382 V HN 0.721 nan 8.190 nan 0.000 0.426 383 V N 6.706 126.564 119.914 -0.095 0.000 2.546 383 V HA 0.529 4.647 4.120 -0.002 0.000 0.284 383 V C -0.060 176.046 176.094 0.020 0.000 1.050 383 V CA -0.099 62.131 62.300 -0.116 0.000 0.981 383 V CB 1.429 33.126 31.823 -0.210 0.000 0.990 383 V HN 0.663 nan 8.190 nan 0.000 0.474 384 L N 4.618 125.877 121.223 0.059 0.000 2.327 384 L HA 0.740 5.079 4.340 -0.002 0.000 0.258 384 L C -0.292 176.771 176.870 0.321 0.000 1.024 384 L CA -0.752 54.188 54.840 0.167 0.000 0.825 384 L CB 2.113 44.240 42.059 0.113 0.000 1.386 384 L HN 0.523 nan 8.230 nan 0.000 0.417 385 R N 0.048 120.737 120.500 0.315 0.000 2.628 385 R HA 0.578 4.917 4.340 -0.002 0.000 0.288 385 R C -0.397 176.077 176.300 0.290 0.000 0.980 385 R CA -0.365 55.815 56.100 0.133 0.000 0.891 385 R CB 1.950 32.118 30.300 -0.220 0.000 1.188 385 R HN 0.861 nan 8.270 nan 0.000 0.450 386 S N 1.680 117.543 115.700 0.271 0.000 2.625 386 S HA 0.446 4.915 4.470 -0.002 0.000 0.258 386 S C -0.115 174.445 174.600 -0.066 0.000 1.256 386 S CA -0.560 57.698 58.200 0.097 0.000 0.983 386 S CB 1.084 64.242 63.200 -0.070 0.000 1.032 386 S HN 0.276 nan 8.310 nan 0.000 0.572 387 V N 0.336 120.144 119.914 -0.176 0.000 2.876 387 V HA 0.715 4.834 4.120 -0.002 0.000 0.312 387 V C 0.350 176.351 176.094 -0.154 0.000 1.085 387 V CA -0.774 61.432 62.300 -0.158 0.000 0.945 387 V CB 1.485 33.197 31.823 -0.185 0.000 1.017 387 V HN 1.234 nan 8.190 nan 0.000 0.428 388 A N 3.610 126.363 122.820 -0.112 0.000 2.511 388 A HA 0.571 4.890 4.320 -0.002 0.000 0.242 388 A C 0.236 177.761 177.584 -0.097 0.000 1.069 388 A CA 0.087 52.068 52.037 -0.092 0.000 0.763 388 A CB -0.502 18.457 19.000 -0.068 0.000 1.001 388 A HN 0.937 nan 8.150 nan 0.000 0.498 389 I N 0.000 120.517 120.570 -0.089 0.000 2.984 389 I HA 0.000 4.169 4.170 -0.002 0.000 0.288 389 I CA 0.000 61.251 61.300 -0.082 0.000 1.566 389 I CB 0.000 37.965 38.000 -0.059 0.000 1.214 389 I HN 0.000 nan 8.210 nan 0.000 0.494