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 2nvz_1_C DATA FIRST_RESID 3 DATA SEQUENCE EEGPQVKIRE ASKDNVDFIL SNVDLAMANS LRRVMIAEIP TLAIDSVEVE DATA SEQUENCE TNTTVLADEF IAHRLGLIPL QSMDIEQLEY SRDCFCEDHC DKCSVVLTLQ DATA SEQUENCE AFGESESTTN VYSKDLVIVS NLMGRNIGHP IIQDKEGNGV LICKLRKGQE DATA SEQUENCE LKLTCVAKKG IAKEHAKWGP AAAIEFEYDP WNKLKHTDYW YEQDSAKEWP DATA SEQUENCE QSKNCEYEDP PNEGDPFDYK AQADTFYMNV ESVGSIPVDQ VVVRGIDTLQ DATA SEQUENCE KKVASILLAL TQMDQD 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.593 176.600 -0.012 0.000 1.382 3 E CA 0.000 56.391 56.400 -0.014 0.000 0.976 3 E CB 0.000 29.688 29.700 -0.020 0.000 0.812 4 E N -0.556 119.636 120.200 -0.013 0.000 2.008 4 E HA 0.162 4.513 4.350 0.002 0.000 0.191 4 E C 1.084 177.679 176.600 -0.009 0.000 0.986 4 E CA 1.046 57.440 56.400 -0.011 0.000 0.807 4 E CB -0.072 29.621 29.700 -0.011 0.000 0.766 4 E HN 0.337 nan 8.360 nan 0.000 0.450 5 G N 0.729 109.522 108.800 -0.012 0.000 3.069 5 G HA2 0.274 4.235 3.960 0.002 0.000 0.205 5 G HA3 0.274 4.235 3.960 0.002 0.000 0.205 5 G C -2.227 172.667 174.900 -0.010 0.000 1.771 5 G CA -0.628 44.467 45.100 -0.008 0.000 0.739 5 G HN 0.065 nan 8.290 nan 0.000 0.784 6 P HA 0.062 nan 4.420 nan 0.000 0.257 6 P C -0.845 176.439 177.300 -0.026 0.000 1.153 6 P CA 0.814 63.903 63.100 -0.018 0.000 0.762 6 P CB 0.327 32.006 31.700 -0.034 0.000 0.743 7 Q N 2.542 122.330 119.800 -0.020 0.000 2.368 7 Q HA 0.320 4.661 4.340 0.002 0.000 0.263 7 Q C -0.676 175.302 176.000 -0.037 0.000 1.009 7 Q CA -0.588 55.198 55.803 -0.028 0.000 0.818 7 Q CB 1.624 30.350 28.738 -0.019 0.000 1.239 7 Q HN 0.154 nan 8.270 nan 0.000 0.464 8 V N 3.403 123.281 119.914 -0.059 0.000 2.333 8 V HA 0.361 4.482 4.120 0.002 0.000 0.274 8 V C 0.065 176.125 176.094 -0.056 0.000 1.028 8 V CA -0.642 61.613 62.300 -0.076 0.000 0.851 8 V CB 1.015 32.738 31.823 -0.167 0.000 1.000 8 V HN 0.473 nan 8.190 nan 0.000 0.456 9 K N 5.597 125.983 120.400 -0.024 0.000 2.339 9 K HA 0.592 4.913 4.320 0.002 0.000 0.264 9 K C -0.775 175.848 176.600 0.038 0.000 0.986 9 K CA -0.574 55.702 56.287 -0.019 0.000 0.866 9 K CB 1.653 34.120 32.500 -0.054 0.000 1.103 9 K HN 0.488 nan 8.250 nan 0.000 0.441 10 I N 3.854 124.447 120.570 0.039 0.000 2.440 10 I HA 0.232 4.403 4.170 0.002 0.000 0.294 10 I C 1.401 177.547 176.117 0.048 0.000 0.995 10 I CA -0.260 61.094 61.300 0.091 0.000 1.306 10 I CB 1.098 39.142 38.000 0.073 0.000 1.407 10 I HN 0.778 nan 8.210 nan 0.000 0.501 11 R N 3.200 123.737 120.500 0.061 0.000 2.320 11 R HA 0.403 4.744 4.340 0.002 0.000 0.193 11 R C -0.049 176.276 176.300 0.041 0.000 0.885 11 R CA -0.135 55.986 56.100 0.034 0.000 1.085 11 R CB 0.819 31.136 30.300 0.028 0.000 1.253 11 R HN 0.595 nan 8.270 nan 0.000 0.636 12 E N 0.602 120.834 120.200 0.053 0.000 2.256 12 E HA 0.703 5.054 4.350 0.002 0.000 0.268 12 E C -1.714 174.922 176.600 0.060 0.000 0.877 12 E CA -0.750 55.678 56.400 0.047 0.000 0.757 12 E CB 2.494 32.216 29.700 0.036 0.000 1.183 12 E HN 0.412 nan 8.360 nan 0.000 0.418 13 A N 1.723 124.575 122.820 0.053 0.000 2.604 13 A HA 0.783 5.104 4.320 0.002 0.000 0.295 13 A C -0.830 176.780 177.584 0.043 0.000 1.067 13 A CA -0.438 51.636 52.037 0.061 0.000 0.683 13 A CB 1.595 20.640 19.000 0.074 0.000 1.281 13 A HN 0.618 nan 8.150 nan 0.000 0.407 14 S N 0.252 115.977 115.700 0.042 0.000 3.121 14 S HA 0.477 4.948 4.470 0.002 0.000 0.324 14 S C 0.672 175.291 174.600 0.032 0.000 1.192 14 S CA 0.033 58.252 58.200 0.032 0.000 0.937 14 S CB 0.463 63.679 63.200 0.027 0.000 1.336 14 S HN 0.976 nan 8.310 nan 0.000 0.664 15 K N 0.150 120.565 120.400 0.025 0.000 2.366 15 K HA 0.151 4.472 4.320 0.002 0.000 0.198 15 K C -0.217 176.400 176.600 0.029 0.000 1.044 15 K CA 1.182 57.483 56.287 0.024 0.000 0.973 15 K CB -0.221 32.289 32.500 0.017 0.000 0.767 15 K HN 0.491 nan 8.250 nan 0.000 0.475 16 D N -0.080 120.339 120.400 0.031 0.000 2.510 16 D HA 0.095 4.736 4.640 0.002 0.000 0.234 16 D C -0.644 175.680 176.300 0.039 0.000 1.178 16 D CA -0.032 53.988 54.000 0.034 0.000 0.816 16 D CB 0.522 41.338 40.800 0.027 0.000 1.143 16 D HN 0.065 nan 8.370 nan 0.000 0.526 17 N N 0.350 119.076 118.700 0.042 0.000 2.549 17 N HA 0.249 4.990 4.740 0.002 0.000 0.281 17 N C -1.207 174.340 175.510 0.061 0.000 1.084 17 N CA -0.205 52.871 53.050 0.043 0.000 0.862 17 N CB 2.561 41.065 38.487 0.028 0.000 1.333 17 N HN -0.287 nan 8.380 nan 0.000 0.523 18 V N 1.756 121.726 119.914 0.092 0.000 2.277 18 V HA 0.297 4.418 4.120 0.002 0.000 0.269 18 V C -0.293 175.867 176.094 0.111 0.000 1.036 18 V CA -0.662 61.740 62.300 0.170 0.000 0.821 18 V CB 0.829 32.824 31.823 0.287 0.000 1.052 18 V HN 0.515 nan 8.190 nan 0.000 0.462 19 D N 5.055 125.482 120.400 0.045 0.000 2.232 19 D HA 0.616 5.257 4.640 0.002 0.000 0.242 19 D C -0.718 175.588 176.300 0.010 0.000 1.093 19 D CA 0.032 53.964 54.000 -0.114 0.000 0.845 19 D CB 1.547 42.315 40.800 -0.054 0.000 1.124 19 D HN 0.359 nan 8.370 nan 0.000 0.467 20 F N 1.856 121.809 119.950 0.006 0.000 2.668 20 F HA 0.467 4.995 4.527 0.002 0.000 0.309 20 F C -0.408 175.348 175.800 -0.073 0.000 1.117 20 F CA -1.156 56.826 58.000 -0.030 0.000 0.951 20 F CB 0.466 39.443 39.000 -0.038 0.000 1.323 20 F HN -0.018 nan 8.300 nan 0.000 0.451 21 I N 1.100 121.741 120.570 0.118 0.000 3.191 21 I HA 0.429 4.600 4.170 0.002 0.000 0.210 21 I C -0.304 175.883 176.117 0.117 0.000 1.343 21 I CA -0.675 60.562 61.300 -0.105 0.000 0.679 21 I CB 0.854 38.721 38.000 -0.221 0.000 1.798 21 I HN 0.801 nan 8.210 nan 0.000 0.943 22 L N 0.442 121.669 121.223 0.007 0.000 2.447 22 L HA 0.102 4.443 4.340 0.002 0.000 0.250 22 L C -0.661 176.250 176.870 0.068 0.000 1.275 22 L CA 0.148 55.028 54.840 0.067 0.000 0.860 22 L CB 0.074 42.208 42.059 0.125 0.000 1.024 22 L HN 0.458 nan 8.230 nan 0.000 0.574 23 S N 0.800 116.509 115.700 0.015 0.000 2.592 23 S HA 0.299 4.770 4.470 0.002 0.000 0.271 23 S C 0.765 175.393 174.600 0.046 0.000 1.326 23 S CA 0.174 58.388 58.200 0.023 0.000 1.024 23 S CB 1.144 64.338 63.200 -0.009 0.000 0.921 23 S HN 0.682 nan 8.310 nan 0.000 0.527 24 N N -0.119 118.617 118.700 0.060 0.000 2.756 24 N HA -0.164 4.577 4.740 0.002 0.000 0.248 24 N C -0.753 174.794 175.510 0.062 0.000 1.062 24 N CA 0.861 53.943 53.050 0.052 0.000 0.696 24 N CB -1.561 36.940 38.487 0.025 0.000 0.946 24 N HN 0.590 nan 8.380 nan 0.000 0.548 25 V N -2.096 117.888 119.914 0.116 0.000 2.962 25 V HA 0.732 4.853 4.120 0.002 0.000 0.313 25 V C 0.140 176.324 176.094 0.150 0.000 1.099 25 V CA -0.977 61.372 62.300 0.082 0.000 0.971 25 V CB 2.041 33.862 31.823 -0.002 0.000 1.028 25 V HN 0.235 nan 8.190 nan 0.000 0.430 26 D N 2.587 123.034 120.400 0.079 0.000 2.357 26 D HA 0.085 4.726 4.640 0.002 0.000 0.242 26 D C 1.235 177.564 176.300 0.047 0.000 1.153 26 D CA -0.054 54.004 54.000 0.096 0.000 0.918 26 D CB 1.847 42.680 40.800 0.054 0.000 1.181 26 D HN 0.820 nan 8.370 nan 0.000 0.435 27 L N 0.608 121.906 121.223 0.125 0.000 2.046 27 L HA -0.136 4.205 4.340 0.002 0.000 0.208 27 L C 2.125 178.960 176.870 -0.058 0.000 1.077 27 L CA 1.957 56.817 54.840 0.033 0.000 0.747 27 L CB -0.514 41.642 42.059 0.162 0.000 0.896 27 L HN 0.465 nan 8.230 nan 0.000 0.432 28 A N -0.360 122.459 122.820 -0.003 0.000 2.194 28 A HA -0.246 4.075 4.320 0.002 0.000 0.220 28 A C 2.195 179.764 177.584 -0.025 0.000 1.162 28 A CA 2.285 54.322 52.037 -0.001 0.000 0.674 28 A CB -0.627 18.380 19.000 0.012 0.000 0.789 28 A HN 0.700 nan 8.150 nan 0.000 0.470 29 M N -1.712 117.847 119.600 -0.068 0.000 2.412 29 M HA 0.142 4.623 4.480 0.002 0.000 0.263 29 M C 2.411 178.653 176.300 -0.096 0.000 1.122 29 M CA 0.993 56.248 55.300 -0.075 0.000 1.179 29 M CB -0.046 32.501 32.600 -0.089 0.000 1.335 29 M HN 0.392 nan 8.290 nan 0.000 0.465 30 A N 0.588 123.276 122.820 -0.220 0.000 1.892 30 A HA -0.263 4.058 4.320 0.002 0.000 0.218 30 A C 1.744 179.381 177.584 0.089 0.000 1.188 30 A CA 2.558 54.458 52.037 -0.228 0.000 0.631 30 A CB -1.234 17.310 19.000 -0.761 0.000 0.822 30 A HN 0.654 nan 8.150 nan 0.000 0.447 31 N N -0.933 117.828 118.700 0.102 0.000 2.300 31 N HA -0.049 4.693 4.740 0.002 0.000 0.179 31 N C 1.738 177.275 175.510 0.046 0.000 1.016 31 N CA 1.372 54.483 53.050 0.101 0.000 0.876 31 N CB -0.082 38.424 38.487 0.033 0.000 0.979 31 N HN 0.301 nan 8.380 nan 0.000 0.432 32 S N 0.034 115.748 115.700 0.023 0.000 2.406 32 S HA -0.030 4.441 4.470 0.002 0.000 0.228 32 S C 1.595 176.210 174.600 0.025 0.000 1.020 32 S CA 0.442 58.652 58.200 0.016 0.000 0.965 32 S CB -0.310 62.892 63.200 0.003 0.000 0.798 32 S HN 0.364 nan 8.310 nan 0.000 0.488 33 L N 3.182 124.422 121.223 0.029 0.000 1.943 33 L HA -0.194 4.147 4.340 0.002 0.000 0.215 33 L C 2.445 179.357 176.870 0.069 0.000 1.074 33 L CA 2.228 57.092 54.840 0.040 0.000 0.759 33 L CB -0.750 41.328 42.059 0.032 0.000 0.888 33 L HN 0.328 nan 8.230 nan 0.000 0.433 34 R N -0.401 120.166 120.500 0.111 0.000 2.119 34 R HA -0.219 4.122 4.340 0.002 0.000 0.246 34 R C 2.123 178.467 176.300 0.074 0.000 1.146 34 R CA 2.114 58.286 56.100 0.121 0.000 0.962 34 R CB -0.940 29.471 30.300 0.184 0.000 0.863 34 R HN 0.359 nan 8.270 nan 0.000 0.442 35 R N 0.559 121.090 120.500 0.052 0.000 2.339 35 R HA 0.051 4.392 4.340 0.002 0.000 0.199 35 R C 1.307 177.626 176.300 0.032 0.000 1.018 35 R CA 0.501 56.620 56.100 0.032 0.000 1.036 35 R CB 0.328 30.638 30.300 0.016 0.000 0.899 35 R HN 0.183 nan 8.270 nan 0.000 0.473 36 V N -0.374 119.563 119.914 0.038 0.000 3.048 36 V HA -0.024 4.097 4.120 0.002 0.000 0.241 36 V C 2.021 178.142 176.094 0.045 0.000 1.129 36 V CA 0.592 62.913 62.300 0.035 0.000 1.128 36 V CB -0.042 31.797 31.823 0.027 0.000 0.849 36 V HN 0.225 nan 8.190 nan 0.000 0.475 37 M N -0.195 119.437 119.600 0.054 0.000 2.108 37 M HA -0.171 4.310 4.480 0.002 0.000 0.261 37 M C 2.113 178.451 176.300 0.063 0.000 1.066 37 M CA 1.899 57.238 55.300 0.063 0.000 1.107 37 M CB -0.279 32.371 32.600 0.083 0.000 1.356 37 M HN 0.257 nan 8.290 nan 0.000 0.406 38 I N 0.097 120.703 120.570 0.059 0.000 2.054 38 I HA -0.224 3.947 4.170 0.002 0.000 0.231 38 I C 2.553 178.705 176.117 0.059 0.000 1.052 38 I CA 1.947 63.279 61.300 0.054 0.000 1.320 38 I CB -1.798 36.227 38.000 0.042 0.000 1.063 38 I HN 0.213 nan 8.210 nan 0.000 0.393 39 A N 0.483 123.335 122.820 0.054 0.000 1.849 39 A HA -0.088 4.233 4.320 0.002 0.000 0.214 39 A C 2.140 179.762 177.584 0.063 0.000 1.269 39 A CA 0.823 52.897 52.037 0.062 0.000 0.605 39 A CB -0.938 18.092 19.000 0.049 0.000 0.937 39 A HN 0.434 nan 8.150 nan 0.000 0.461 40 E N 0.297 120.525 120.200 0.046 0.000 2.463 40 E HA -0.024 4.327 4.350 0.002 0.000 0.201 40 E C -0.009 176.614 176.600 0.039 0.000 1.045 40 E CA 0.174 56.597 56.400 0.037 0.000 0.872 40 E CB -0.440 29.276 29.700 0.025 0.000 0.797 40 E HN 0.701 nan 8.360 nan 0.000 0.538 41 I N 1.124 121.721 120.570 0.045 0.000 2.588 41 I HA 0.181 4.352 4.170 0.002 0.000 0.283 41 I C -2.253 173.887 176.117 0.039 0.000 1.119 41 I CA -2.350 58.974 61.300 0.041 0.000 1.419 41 I CB 0.038 38.063 38.000 0.042 0.000 1.394 41 I HN -0.274 nan 8.210 nan 0.000 0.562 42 P HA 0.457 nan 4.420 nan 0.000 0.284 42 P C -0.788 176.497 177.300 -0.024 0.000 1.258 42 P CA -0.243 62.833 63.100 -0.039 0.000 0.824 42 P CB 1.536 33.187 31.700 -0.083 0.000 1.038 43 T N 0.634 115.171 114.554 -0.029 0.000 2.812 43 T HA 0.560 4.911 4.350 0.002 0.000 0.294 43 T C -1.051 173.708 174.700 0.098 0.000 1.159 43 T CA -0.487 61.663 62.100 0.083 0.000 1.008 43 T CB 0.941 69.944 68.868 0.225 0.000 1.289 43 T HN 0.242 nan 8.240 nan 0.000 0.514 44 L N 1.094 122.414 121.223 0.163 0.000 2.334 44 L HA 0.898 5.240 4.340 0.002 0.000 0.276 44 L C -0.915 176.111 176.870 0.259 0.000 1.014 44 L CA -0.159 54.808 54.840 0.211 0.000 0.815 44 L CB 1.119 43.226 42.059 0.080 0.000 1.268 44 L HN 1.023 nan 8.230 nan 0.000 0.428 45 A N 4.306 127.302 122.820 0.294 0.000 2.590 45 A HA 0.514 4.835 4.320 0.002 0.000 0.294 45 A C -1.163 176.408 177.584 -0.022 0.000 1.046 45 A CA -0.771 51.299 52.037 0.055 0.000 0.684 45 A CB 0.574 19.519 19.000 -0.092 0.000 1.279 45 A HN 0.506 nan 8.150 nan 0.000 0.415 46 I N 1.095 121.610 120.570 -0.091 0.000 2.919 46 I HA 0.018 4.189 4.170 0.002 0.000 0.303 46 I C 0.643 176.670 176.117 -0.150 0.000 1.221 46 I CA 1.327 62.566 61.300 -0.100 0.000 1.444 46 I CB 0.129 38.060 38.000 -0.114 0.000 1.331 46 I HN 0.904 nan 8.210 nan 0.000 0.572 47 D N 1.932 122.281 120.400 -0.086 0.000 2.430 47 D HA 0.035 4.676 4.640 0.002 0.000 0.289 47 D C -0.166 176.101 176.300 -0.056 0.000 1.215 47 D CA 0.191 54.144 54.000 -0.078 0.000 0.838 47 D CB 0.662 41.504 40.800 0.070 0.000 1.290 47 D HN 0.438 nan 8.370 nan 0.000 0.521 48 S N 0.724 116.384 115.700 -0.067 0.000 2.721 48 S HA 0.487 4.958 4.470 0.002 0.000 0.264 48 S C -1.268 173.291 174.600 -0.069 0.000 1.161 48 S CA -0.498 57.664 58.200 -0.064 0.000 1.113 48 S CB 0.548 63.707 63.200 -0.069 0.000 1.079 48 S HN -0.042 nan 8.310 nan 0.000 0.479 49 V N 4.468 124.351 119.914 -0.052 0.000 2.427 49 V HA 0.571 4.692 4.120 0.002 0.000 0.286 49 V C -0.214 175.867 176.094 -0.021 0.000 1.034 49 V CA -0.668 61.608 62.300 -0.039 0.000 0.893 49 V CB 1.541 33.343 31.823 -0.035 0.000 0.982 49 V HN 0.820 nan 8.190 nan 0.000 0.452 50 E N 2.883 123.074 120.200 -0.014 0.000 2.186 50 E HA 0.429 4.780 4.350 0.002 0.000 0.255 50 E C -1.050 175.553 176.600 0.006 0.000 0.881 50 E CA -0.443 55.956 56.400 -0.000 0.000 0.752 50 E CB 2.032 31.735 29.700 0.005 0.000 1.176 50 E HN 0.513 nan 8.360 nan 0.000 0.421 51 V N 3.725 123.645 119.914 0.010 0.000 2.427 51 V HA 0.001 4.122 4.120 0.002 0.000 0.268 51 V C 1.297 177.401 176.094 0.017 0.000 1.046 51 V CA 0.338 62.648 62.300 0.016 0.000 0.970 51 V CB 1.058 32.892 31.823 0.019 0.000 1.001 51 V HN 0.801 nan 8.190 nan 0.000 0.476 52 E N 3.412 123.624 120.200 0.020 0.000 2.057 52 E HA 0.026 4.377 4.350 0.002 0.000 0.190 52 E C 0.056 176.671 176.600 0.025 0.000 0.969 52 E CA 0.852 57.264 56.400 0.020 0.000 0.812 52 E CB 0.516 30.228 29.700 0.020 0.000 0.777 52 E HN 0.739 nan 8.360 nan 0.000 0.455 53 T N 0.360 114.933 114.554 0.031 0.000 3.032 53 T HA 0.327 4.678 4.350 0.002 0.000 0.312 53 T C -1.368 173.357 174.700 0.042 0.000 1.078 53 T CA -0.816 61.307 62.100 0.039 0.000 1.028 53 T CB 1.441 70.340 68.868 0.051 0.000 1.091 53 T HN 0.084 nan 8.240 nan 0.000 0.457 54 N N 0.922 119.643 118.700 0.034 0.000 2.410 54 N HA 0.462 5.203 4.740 0.002 0.000 0.287 54 N C -0.071 175.451 175.510 0.020 0.000 1.044 54 N CA -0.643 52.424 53.050 0.028 0.000 0.881 54 N CB 1.387 39.889 38.487 0.024 0.000 1.405 54 N HN 0.483 nan 8.380 nan 0.000 0.490 55 T N 0.353 114.915 114.554 0.013 0.000 3.228 55 T HA 0.191 4.542 4.350 0.002 0.000 0.278 55 T C -0.019 174.665 174.700 -0.026 0.000 1.014 55 T CA -0.278 61.820 62.100 -0.004 0.000 0.904 55 T CB -0.272 68.594 68.868 -0.003 0.000 1.110 55 T HN 0.466 nan 8.240 nan 0.000 0.541 56 T N 1.621 116.162 114.554 -0.022 0.000 2.904 56 T HA 0.257 4.608 4.350 0.002 0.000 0.290 56 T C 1.863 176.538 174.700 -0.041 0.000 1.018 56 T CA -0.684 61.396 62.100 -0.034 0.000 1.075 56 T CB 1.587 70.441 68.868 -0.022 0.000 0.986 56 T HN -0.012 nan 8.240 nan 0.000 0.523 57 V N 1.005 120.885 119.914 -0.056 0.000 2.490 57 V HA -0.055 4.066 4.120 0.002 0.000 0.250 57 V C 1.248 177.283 176.094 -0.098 0.000 1.061 57 V CA 1.166 63.422 62.300 -0.072 0.000 1.064 57 V CB -1.178 30.597 31.823 -0.080 0.000 0.670 57 V HN 0.661 nan 8.190 nan 0.000 0.461 58 L N 1.706 122.872 121.223 -0.096 0.000 2.500 58 L HA 0.362 4.703 4.340 0.002 0.000 0.272 58 L C 0.895 177.732 176.870 -0.055 0.000 1.149 58 L CA -0.146 54.617 54.840 -0.127 0.000 0.897 58 L CB -0.079 41.960 42.059 -0.033 0.000 1.178 58 L HN 0.268 nan 8.230 nan 0.000 0.473 59 A N 3.097 125.865 122.820 -0.088 0.000 2.492 59 A HA 0.018 4.339 4.320 0.002 0.000 0.236 59 A C 0.957 178.588 177.584 0.078 0.000 1.078 59 A CA -0.282 51.749 52.037 -0.009 0.000 0.773 59 A CB 0.212 19.197 19.000 -0.025 0.000 1.023 59 A HN 0.818 nan 8.150 nan 0.000 0.504 60 D N 0.513 120.950 120.400 0.062 0.000 2.084 60 D HA -0.156 4.485 4.640 0.002 0.000 0.194 60 D C 1.880 178.234 176.300 0.091 0.000 0.990 60 D CA 1.785 55.826 54.000 0.067 0.000 0.826 60 D CB -0.218 40.606 40.800 0.040 0.000 0.971 60 D HN 0.823 nan 8.370 nan 0.000 0.453 61 E N 0.478 120.732 120.200 0.090 0.000 2.347 61 E HA -0.149 4.202 4.350 0.002 0.000 0.196 61 E C 2.037 178.711 176.600 0.124 0.000 1.008 61 E CA 0.206 56.656 56.400 0.083 0.000 0.852 61 E CB -0.680 29.054 29.700 0.057 0.000 0.783 61 E HN 0.320 nan 8.360 nan 0.000 0.505 62 F N 2.123 122.078 119.950 0.009 0.000 2.084 62 F HA -0.068 4.460 4.527 0.001 0.000 0.296 62 F C 2.213 178.052 175.800 0.065 0.000 1.111 62 F CA 1.535 59.538 58.000 0.005 0.000 1.224 62 F CB -0.088 38.897 39.000 -0.025 0.000 0.991 62 F HN -0.132 nan 8.300 nan 0.000 0.471 63 I N 0.460 121.195 120.570 0.275 0.000 2.142 63 I HA -0.320 3.851 4.170 0.002 0.000 0.240 63 I C 2.769 178.912 176.117 0.044 0.000 1.078 63 I CA 1.229 62.617 61.300 0.148 0.000 1.343 63 I CB -1.345 36.732 38.000 0.128 0.000 1.046 63 I HN 0.229 nan 8.210 nan 0.000 0.405 64 A N 0.839 123.686 122.820 0.045 0.000 1.903 64 A HA -0.371 3.951 4.320 0.002 0.000 0.219 64 A C 2.223 179.784 177.584 -0.039 0.000 1.191 64 A CA 2.649 54.686 52.037 -0.000 0.000 0.638 64 A CB -1.402 17.602 19.000 0.008 0.000 0.823 64 A HN 0.680 nan 8.150 nan 0.000 0.451 65 H N -0.058 118.935 119.070 -0.130 0.000 2.265 65 H HA -0.200 4.357 4.556 0.001 0.000 0.293 65 H C 2.205 177.423 175.328 -0.184 0.000 1.089 65 H CA 2.449 58.391 56.048 -0.177 0.000 1.244 65 H CB -0.216 29.411 29.762 -0.226 0.000 1.355 65 H HN 0.495 nan 8.280 nan 0.000 0.485 66 R N 0.191 120.567 120.500 -0.206 0.000 2.117 66 R HA -0.146 4.195 4.340 0.002 0.000 0.243 66 R C 2.653 178.822 176.300 -0.217 0.000 1.143 66 R CA 1.708 57.669 56.100 -0.231 0.000 0.968 66 R CB -0.571 29.674 30.300 -0.091 0.000 0.863 66 R HN 0.388 nan 8.270 nan 0.000 0.444 67 L N 0.329 121.457 121.223 -0.159 0.000 2.079 67 L HA -0.114 4.227 4.340 0.002 0.000 0.210 67 L C 2.687 179.453 176.870 -0.172 0.000 1.081 67 L CA 1.439 56.203 54.840 -0.126 0.000 0.752 67 L CB -1.060 40.947 42.059 -0.088 0.000 0.896 67 L HN 0.344 nan 8.230 nan 0.000 0.433 68 G N 0.743 109.391 108.800 -0.253 0.000 2.545 68 G HA2 -0.294 3.668 3.960 0.002 0.000 0.217 68 G HA3 -0.294 3.668 3.960 0.002 0.000 0.217 68 G C 1.461 176.204 174.900 -0.262 0.000 1.218 68 G CA 1.041 45.955 45.100 -0.311 0.000 0.787 68 G HN 0.190 nan 8.290 nan 0.000 0.571 69 L N 0.470 121.530 121.223 -0.273 0.000 2.129 69 L HA 0.033 4.374 4.340 0.002 0.000 0.212 69 L C 1.599 178.400 176.870 -0.116 0.000 1.087 69 L CA 0.239 54.965 54.840 -0.190 0.000 0.757 69 L CB -0.753 41.182 42.059 -0.207 0.000 0.896 69 L HN 0.250 nan 8.230 nan 0.000 0.434 70 I N 2.231 122.738 120.570 -0.105 0.000 2.821 70 I HA -0.008 4.163 4.170 0.002 0.000 0.294 70 I C -1.701 174.398 176.117 -0.031 0.000 1.210 70 I CA -1.487 59.781 61.300 -0.052 0.000 1.430 70 I CB 0.013 37.990 38.000 -0.037 0.000 1.356 70 I HN -0.032 nan 8.210 nan 0.000 0.563 71 P HA -0.008 nan 4.420 nan 0.000 0.261 71 P C -1.176 176.138 177.300 0.024 0.000 1.165 71 P CA 0.517 63.625 63.100 0.014 0.000 0.759 71 P CB 0.216 31.928 31.700 0.021 0.000 0.772 72 L N 2.308 123.553 121.223 0.036 0.000 2.470 72 L HA 0.261 4.602 4.340 0.002 0.000 0.268 72 L C 0.231 177.133 176.870 0.054 0.000 0.964 72 L CA -1.017 53.849 54.840 0.042 0.000 0.839 72 L CB 2.262 44.342 42.059 0.034 0.000 1.276 72 L HN 0.204 nan 8.230 nan 0.000 0.403 73 Q N 1.262 121.101 119.800 0.066 0.000 2.263 73 Q HA 0.102 4.443 4.340 0.002 0.000 0.289 73 Q C -0.053 175.979 176.000 0.053 0.000 1.061 73 Q CA 0.776 56.624 55.803 0.074 0.000 0.927 73 Q CB 0.689 29.504 28.738 0.130 0.000 1.154 73 Q HN 0.605 nan 8.270 nan 0.000 0.378 74 S N 4.144 119.871 115.700 0.045 0.000 3.009 74 S HA 0.116 4.587 4.470 0.002 0.000 0.254 74 S C 0.774 175.384 174.600 0.017 0.000 1.004 74 S CA -0.420 57.796 58.200 0.028 0.000 1.119 74 S CB -0.003 63.218 63.200 0.035 0.000 1.075 74 S HN 0.803 nan 8.310 nan 0.000 0.618 75 M N 1.750 121.365 119.600 0.025 0.000 2.067 75 M HA -0.120 4.361 4.480 0.002 0.000 0.260 75 M C 0.354 176.658 176.300 0.006 0.000 1.069 75 M CA 1.871 57.181 55.300 0.017 0.000 1.117 75 M CB -0.266 32.347 32.600 0.022 0.000 1.334 75 M HN 0.139 nan 8.290 nan 0.000 0.407 76 D N 0.541 120.945 120.400 0.008 0.000 2.346 76 D HA -0.007 4.634 4.640 0.002 0.000 0.248 76 D C 1.326 177.614 176.300 -0.020 0.000 1.173 76 D CA -0.013 53.985 54.000 -0.003 0.000 0.878 76 D CB -0.078 40.725 40.800 0.005 0.000 0.919 76 D HN 0.246 nan 8.370 nan 0.000 0.513 77 I N 0.779 121.332 120.570 -0.028 0.000 2.614 77 I HA -0.173 3.998 4.170 0.002 0.000 0.258 77 I C 1.797 177.861 176.117 -0.088 0.000 1.189 77 I CA 1.353 62.618 61.300 -0.060 0.000 1.462 77 I CB -0.156 37.808 38.000 -0.060 0.000 1.092 77 I HN 0.196 nan 8.210 nan 0.000 0.442 78 E N 0.290 120.453 120.200 -0.062 0.000 2.106 78 E HA -0.202 4.149 4.350 0.002 0.000 0.192 78 E C 1.309 177.875 176.600 -0.056 0.000 0.984 78 E CA 0.683 57.047 56.400 -0.061 0.000 0.806 78 E CB -0.015 29.665 29.700 -0.033 0.000 0.750 78 E HN 0.646 nan 8.360 nan 0.000 0.458 79 Q N 0.833 120.608 119.800 -0.043 0.000 2.294 79 Q HA 0.146 4.487 4.340 0.002 0.000 0.256 79 Q C -0.272 175.702 176.000 -0.042 0.000 0.907 79 Q CA 0.055 55.838 55.803 -0.033 0.000 0.954 79 Q CB -0.190 28.536 28.738 -0.020 0.000 1.102 79 Q HN 0.038 nan 8.270 nan 0.000 0.429 80 L N 0.387 121.566 121.223 -0.073 0.000 2.376 80 L HA 0.427 4.768 4.340 0.002 0.000 0.275 80 L C -0.683 176.110 176.870 -0.128 0.000 0.987 80 L CA -0.529 54.259 54.840 -0.086 0.000 0.828 80 L CB 2.253 44.251 42.059 -0.102 0.000 1.249 80 L HN 0.095 nan 8.230 nan 0.000 0.409 81 E N 2.423 122.585 120.200 -0.063 0.000 2.392 81 E HA 0.148 4.499 4.350 0.002 0.000 0.259 81 E C -1.055 175.504 176.600 -0.069 0.000 1.108 81 E CA -0.018 56.370 56.400 -0.021 0.000 0.916 81 E CB 0.593 30.330 29.700 0.061 0.000 0.989 81 E HN 0.516 nan 8.360 nan 0.000 0.432 82 Y N 0.622 120.913 120.300 -0.017 0.000 2.357 82 Y HA -0.034 4.517 4.550 0.001 0.000 0.340 82 Y C 1.693 177.586 175.900 -0.011 0.000 1.260 82 Y CA 0.129 58.204 58.100 -0.041 0.000 1.425 82 Y CB 0.975 39.395 38.460 -0.066 0.000 1.326 82 Y HN 0.539 nan 8.280 nan 0.000 0.580 83 S N 0.996 116.794 115.700 0.163 0.000 2.368 83 S HA -0.188 4.283 4.470 0.002 0.000 0.224 83 S C 2.026 176.669 174.600 0.073 0.000 1.029 83 S CA 1.534 59.798 58.200 0.107 0.000 0.988 83 S CB -0.248 63.012 63.200 0.101 0.000 0.838 83 S HN 0.687 nan 8.310 nan 0.000 0.462 84 R N 1.507 122.043 120.500 0.061 0.000 2.091 84 R HA -0.049 4.292 4.340 0.002 0.000 0.238 84 R C 0.759 177.047 176.300 -0.018 0.000 1.136 84 R CA 1.747 57.842 56.100 -0.008 0.000 0.959 84 R CB -0.594 29.675 30.300 -0.052 0.000 0.856 84 R HN 0.191 nan 8.270 nan 0.000 0.437 85 D N 0.132 120.568 120.400 0.059 0.000 2.340 85 D HA 0.064 4.705 4.640 0.002 0.000 0.220 85 D C 0.113 176.510 176.300 0.161 0.000 1.039 85 D CA 0.034 54.089 54.000 0.093 0.000 0.866 85 D CB 0.122 41.013 40.800 0.153 0.000 0.913 85 D HN 0.210 nan 8.370 nan 0.000 0.523 86 C N -0.855 118.525 119.300 0.134 0.000 2.335 86 C HA 0.362 4.823 4.460 0.002 0.000 0.363 86 C C 1.147 176.242 174.990 0.174 0.000 1.198 86 C CA -0.534 58.603 59.018 0.199 0.000 2.279 86 C CB -0.217 27.603 27.740 0.133 0.000 2.334 86 C HN 0.175 nan 8.230 nan 0.000 0.559 87 F N 1.860 121.819 119.950 0.015 0.000 2.678 87 F HA 0.202 4.732 4.527 0.005 0.000 0.305 87 F C 1.837 177.638 175.800 0.002 0.000 1.090 87 F CA 0.060 58.064 58.000 0.008 0.000 1.272 87 F CB -0.565 38.437 39.000 0.004 0.000 1.060 87 F HN 0.895 nan 8.300 nan 0.000 0.576 88 C N 0.006 119.385 119.300 0.132 0.000 2.457 88 C HA 0.308 4.769 4.460 0.002 0.000 0.262 88 C C 0.528 175.526 174.990 0.013 0.000 2.638 88 C CA -0.384 58.671 59.018 0.061 0.000 1.785 88 C CB -0.076 27.682 27.740 0.031 0.000 1.919 88 C HN 0.480 nan 8.230 nan 0.000 0.507 89 E N -0.162 120.029 120.200 -0.016 0.000 2.241 89 E HA 0.234 4.586 4.350 0.002 0.000 0.263 89 E C -0.116 176.458 176.600 -0.042 0.000 0.882 89 E CA -0.220 56.164 56.400 -0.026 0.000 0.769 89 E CB 1.044 30.727 29.700 -0.029 0.000 1.185 89 E HN 0.850 nan 8.360 nan 0.000 0.415 90 D N 1.907 122.310 120.400 0.005 0.000 4.565 90 D HA -0.271 4.370 4.640 0.002 0.000 0.225 90 D C -0.386 175.991 176.300 0.128 0.000 0.678 90 D CA 2.502 56.546 54.000 0.073 0.000 1.701 90 D CB -0.902 39.965 40.800 0.112 0.000 1.028 90 D HN 0.854 nan 8.370 nan 0.000 0.400 91 H N -0.121 118.963 119.070 0.023 0.000 3.012 91 H HA 0.575 5.131 4.556 0.000 0.000 0.367 91 H C 0.065 175.408 175.328 0.024 0.000 1.211 91 H CA -0.217 55.846 56.048 0.026 0.000 1.139 91 H CB 1.450 31.228 29.762 0.026 0.000 1.838 91 H HN 0.580 nan 8.280 nan 0.000 0.550 92 C N 0.442 119.793 119.300 0.085 0.000 3.327 92 C HA 0.480 4.941 4.460 0.002 0.000 0.366 92 C C 0.643 175.682 174.990 0.083 0.000 2.438 92 C CA -0.530 58.509 59.018 0.034 0.000 1.438 92 C CB 1.342 29.096 27.740 0.023 0.000 2.876 92 C HN 0.861 nan 8.230 nan 0.000 0.483 93 D N -0.637 119.791 120.400 0.047 0.000 2.367 93 D HA 0.064 4.705 4.640 0.002 0.000 0.207 93 D C 1.125 177.441 176.300 0.026 0.000 1.034 93 D CA 0.558 54.581 54.000 0.039 0.000 0.861 93 D CB -0.009 40.807 40.800 0.026 0.000 0.943 93 D HN 0.582 nan 8.370 nan 0.000 0.515 94 K N 0.552 120.968 120.400 0.027 0.000 2.372 94 K HA 0.054 4.375 4.320 0.002 0.000 0.200 94 K C 1.200 177.813 176.600 0.021 0.000 1.022 94 K CA 0.165 56.463 56.287 0.019 0.000 1.125 94 K CB 0.279 32.791 32.500 0.020 0.000 0.855 94 K HN 0.213 nan 8.250 nan 0.000 0.524 95 C N -2.453 116.867 119.300 0.033 0.000 3.913 95 C HA 0.313 4.774 4.460 0.002 0.000 0.535 95 C C 0.256 175.265 174.990 0.031 0.000 1.470 95 C CA -0.055 58.982 59.018 0.031 0.000 2.358 95 C CB 0.054 27.832 27.740 0.062 0.000 3.527 95 C HN 0.160 nan 8.230 nan 0.000 0.611 96 S N 0.929 116.662 115.700 0.055 0.000 2.614 96 S HA 0.720 5.191 4.470 0.002 0.000 0.288 96 S C -1.121 173.500 174.600 0.034 0.000 1.137 96 S CA -0.287 57.944 58.200 0.052 0.000 0.992 96 S CB 1.552 64.808 63.200 0.094 0.000 1.026 96 S HN 0.497 nan 8.310 nan 0.000 0.486 97 V N 3.803 123.719 119.914 0.004 0.000 2.385 97 V HA 0.354 4.475 4.120 0.002 0.000 0.269 97 V C 0.096 176.174 176.094 -0.026 0.000 1.043 97 V CA -0.540 61.751 62.300 -0.014 0.000 0.906 97 V CB 0.945 32.746 31.823 -0.037 0.000 0.995 97 V HN 0.819 nan 8.190 nan 0.000 0.467 98 V N 7.010 126.911 119.914 -0.022 0.000 2.567 98 V HA 0.493 4.614 4.120 0.002 0.000 0.289 98 V C 0.171 176.245 176.094 -0.032 0.000 1.049 98 V CA -0.327 61.949 62.300 -0.041 0.000 0.969 98 V CB 1.595 33.407 31.823 -0.018 0.000 0.995 98 V HN 0.624 nan 8.190 nan 0.000 0.471 99 L N 2.869 124.069 121.223 -0.037 0.000 2.256 99 L HA 0.777 5.118 4.340 0.002 0.000 0.261 99 L C -0.231 176.631 176.870 -0.014 0.000 1.022 99 L CA -0.524 54.302 54.840 -0.024 0.000 0.828 99 L CB 2.597 44.641 42.059 -0.024 0.000 1.374 99 L HN 0.550 nan 8.230 nan 0.000 0.436 100 T N 1.535 116.087 114.554 -0.003 0.000 2.916 100 T HA 0.583 4.934 4.350 0.002 0.000 0.305 100 T C -1.632 173.076 174.700 0.013 0.000 1.119 100 T CA -0.364 61.739 62.100 0.005 0.000 1.008 100 T CB 2.342 71.216 68.868 0.009 0.000 1.129 100 T HN 0.289 nan 8.240 nan 0.000 0.480 101 L N 3.353 124.586 121.223 0.017 0.000 2.446 101 L HA 0.559 4.900 4.340 0.002 0.000 0.268 101 L C -1.263 175.626 176.870 0.033 0.000 0.975 101 L CA -0.055 54.800 54.840 0.025 0.000 0.848 101 L CB 1.507 43.578 42.059 0.020 0.000 1.225 101 L HN 0.622 nan 8.230 nan 0.000 0.410 102 Q N 4.422 124.247 119.800 0.042 0.000 2.290 102 Q HA 0.879 5.220 4.340 0.002 0.000 0.269 102 Q C -1.258 174.784 176.000 0.069 0.000 1.016 102 Q CA -0.720 55.115 55.803 0.054 0.000 0.754 102 Q CB 2.430 31.195 28.738 0.045 0.000 1.247 102 Q HN 0.776 nan 8.270 nan 0.000 0.451 103 A N 2.594 125.466 122.820 0.086 0.000 2.520 103 A HA 0.814 5.136 4.320 0.002 0.000 0.298 103 A C -2.017 175.665 177.584 0.164 0.000 1.051 103 A CA -0.519 51.581 52.037 0.105 0.000 0.690 103 A CB 1.266 20.302 19.000 0.060 0.000 1.281 103 A HN 0.672 nan 8.150 nan 0.000 0.402 104 F N 1.548 121.501 119.950 0.005 0.000 2.547 104 F HA 0.617 5.145 4.527 0.001 0.000 0.316 104 F C 0.724 176.525 175.800 0.002 0.000 1.121 104 F CA -0.226 57.775 58.000 0.003 0.000 0.911 104 F CB 1.857 40.860 39.000 0.005 0.000 1.179 104 F HN 0.806 nan 8.300 nan 0.000 0.443 105 G N 4.022 112.456 108.800 -0.610 0.000 2.363 105 G HA2 0.127 4.088 3.960 0.002 0.000 0.285 105 G HA3 0.127 4.088 3.960 0.002 0.000 0.285 105 G C 0.107 174.759 174.900 -0.414 0.000 1.084 105 G CA 0.049 44.874 45.100 -0.459 0.000 1.216 105 G HN 0.914 nan 8.290 nan 0.000 0.429 106 E N 1.043 121.204 120.200 -0.065 0.000 2.399 106 E HA 0.076 4.428 4.350 0.002 0.000 0.205 106 E C 1.532 178.145 176.600 0.021 0.000 0.906 106 E CA 0.127 56.572 56.400 0.075 0.000 0.998 106 E CB 0.472 30.277 29.700 0.174 0.000 1.002 106 E HN 0.548 nan 8.360 nan 0.000 0.501 107 S N 0.309 116.005 115.700 -0.005 0.000 2.554 107 S HA 0.213 4.684 4.470 0.002 0.000 0.278 107 S C 0.820 175.405 174.600 -0.025 0.000 1.242 107 S CA -0.752 57.445 58.200 -0.004 0.000 1.051 107 S CB 1.478 64.681 63.200 0.004 0.000 0.986 107 S HN 0.010 nan 8.310 nan 0.000 0.502 108 E N 1.738 121.929 120.200 -0.015 0.000 2.106 108 E HA -0.069 4.282 4.350 0.002 0.000 0.192 108 E C 0.686 177.272 176.600 -0.022 0.000 0.984 108 E CA 1.186 57.574 56.400 -0.020 0.000 0.806 108 E CB -0.315 29.379 29.700 -0.010 0.000 0.750 108 E HN 0.805 nan 8.360 nan 0.000 0.458 109 S N 1.031 116.722 115.700 -0.014 0.000 2.512 109 S HA 0.267 4.738 4.470 0.002 0.000 0.291 109 S C -0.331 174.261 174.600 -0.013 0.000 1.151 109 S CA -0.553 57.640 58.200 -0.012 0.000 1.120 109 S CB 0.628 63.826 63.200 -0.003 0.000 1.029 109 S HN -0.011 nan 8.310 nan 0.000 0.485 110 T N 2.757 117.297 114.554 -0.024 0.000 0.814 110 T HA -0.156 4.195 4.350 0.002 0.000 0.743 110 T C -0.087 174.597 174.700 -0.026 0.000 0.988 110 T CA 0.975 63.058 62.100 -0.029 0.000 3.927 110 T CB -1.032 67.824 68.868 -0.020 0.000 2.218 110 T HN 0.817 nan 8.240 nan 0.000 0.384 111 T N 5.866 120.393 114.554 -0.045 0.000 2.832 111 T HA 0.339 4.690 4.350 0.002 0.000 0.313 111 T C 0.558 175.216 174.700 -0.069 0.000 1.035 111 T CA -0.724 61.352 62.100 -0.040 0.000 0.950 111 T CB 0.333 69.172 68.868 -0.047 0.000 0.984 111 T HN 0.528 nan 8.240 nan 0.000 0.486 112 N N 1.582 120.234 118.700 -0.081 0.000 2.530 112 N HA 0.398 5.140 4.740 0.002 0.000 0.273 112 N C -0.280 175.066 175.510 -0.274 0.000 1.173 112 N CA -0.494 52.416 53.050 -0.233 0.000 0.967 112 N CB 0.896 39.183 38.487 -0.334 0.000 1.109 112 N HN 0.296 nan 8.380 nan 0.000 0.453 113 V N 2.090 121.798 119.914 -0.343 0.000 2.617 113 V HA 0.415 4.537 4.120 0.002 0.000 0.298 113 V C -0.528 175.285 176.094 -0.468 0.000 1.048 113 V CA -0.420 61.734 62.300 -0.243 0.000 0.964 113 V CB 0.367 32.123 31.823 -0.112 0.000 1.004 113 V HN 0.580 nan 8.190 nan 0.000 0.466 114 Y N 0.405 120.717 120.300 0.019 0.000 2.857 114 Y HA 0.348 4.899 4.550 0.002 0.000 0.318 114 Y C 1.533 177.442 175.900 0.016 0.000 1.313 114 Y CA -0.262 57.848 58.100 0.017 0.000 1.117 114 Y CB 1.792 40.262 38.460 0.016 0.000 1.344 114 Y HN 0.559 nan 8.280 nan 0.000 0.525 115 S N -0.671 115.156 115.700 0.211 0.000 2.478 115 S HA -0.053 4.418 4.470 0.002 0.000 0.222 115 S C 1.648 176.309 174.600 0.101 0.000 1.008 115 S CA 0.589 58.857 58.200 0.113 0.000 0.928 115 S CB -0.082 63.167 63.200 0.082 0.000 0.781 115 S HN 0.629 nan 8.310 nan 0.000 0.518 116 K N 1.452 121.921 120.400 0.114 0.000 2.211 116 K HA -0.141 4.180 4.320 0.002 0.000 0.204 116 K C 0.057 176.707 176.600 0.083 0.000 1.047 116 K CA 1.548 57.879 56.287 0.074 0.000 0.935 116 K CB -0.357 32.163 32.500 0.033 0.000 0.728 116 K HN 0.349 nan 8.250 nan 0.000 0.452 117 D N 0.800 121.267 120.400 0.111 0.000 2.325 117 D HA 0.061 4.703 4.640 0.002 0.000 0.234 117 D C 0.010 176.349 176.300 0.065 0.000 1.122 117 D CA 0.196 54.250 54.000 0.090 0.000 0.850 117 D CB -0.047 40.816 40.800 0.105 0.000 0.921 117 D HN 0.152 nan 8.370 nan 0.000 0.513 118 L N 0.596 121.854 121.223 0.059 0.000 2.312 118 L HA 0.321 4.662 4.340 0.002 0.000 0.281 118 L C -0.167 176.725 176.870 0.036 0.000 1.070 118 L CA -0.687 54.177 54.840 0.040 0.000 0.805 118 L CB 1.672 43.751 42.059 0.034 0.000 1.174 118 L HN -0.240 nan 8.230 nan 0.000 0.434 119 V N 3.692 123.620 119.914 0.025 0.000 2.487 119 V HA 0.366 4.487 4.120 0.002 0.000 0.298 119 V C 0.125 176.223 176.094 0.006 0.000 1.028 119 V CA -0.832 61.481 62.300 0.021 0.000 0.860 119 V CB 1.669 33.505 31.823 0.022 0.000 0.991 119 V HN 0.403 nan 8.190 nan 0.000 0.427 120 I N 4.577 125.146 120.570 -0.001 0.000 2.505 120 I HA 0.115 4.286 4.170 0.002 0.000 0.287 120 I C 1.003 177.114 176.117 -0.009 0.000 1.104 120 I CA 0.465 61.751 61.300 -0.024 0.000 1.387 120 I CB 0.697 38.665 38.000 -0.052 0.000 1.404 120 I HN 0.411 nan 8.210 nan 0.000 0.528 121 V N 4.548 124.458 119.914 -0.007 0.000 2.788 121 V HA -0.033 4.088 4.120 0.002 0.000 0.241 121 V C 1.374 177.474 176.094 0.010 0.000 1.083 121 V CA 0.788 63.091 62.300 0.006 0.000 1.103 121 V CB 0.253 32.082 31.823 0.011 0.000 0.800 121 V HN 0.896 nan 8.190 nan 0.000 0.476 122 S N 1.693 117.399 115.700 0.009 0.000 2.585 122 S HA 0.144 4.615 4.470 0.002 0.000 0.273 122 S C 0.051 174.654 174.600 0.005 0.000 1.339 122 S CA -0.307 57.903 58.200 0.017 0.000 1.028 122 S CB 0.330 63.547 63.200 0.028 0.000 0.906 122 S HN 0.546 nan 8.310 nan 0.000 0.528 123 N N 1.471 120.177 118.700 0.009 0.000 2.411 123 N HA 0.005 4.747 4.740 0.002 0.000 0.261 123 N C 0.322 175.831 175.510 -0.001 0.000 1.248 123 N CA 0.055 53.108 53.050 0.005 0.000 0.885 123 N CB -0.047 38.445 38.487 0.008 0.000 1.062 123 N HN 0.706 nan 8.380 nan 0.000 0.471 124 L N 3.530 124.748 121.223 -0.007 0.000 2.599 124 L HA 0.115 4.456 4.340 0.002 0.000 0.230 124 L C 1.131 177.998 176.870 -0.004 0.000 1.141 124 L CA 0.028 54.859 54.840 -0.016 0.000 0.877 124 L CB -0.344 41.702 42.059 -0.023 0.000 1.009 124 L HN 0.760 nan 8.230 nan 0.000 0.447 125 M N -0.669 118.932 119.600 0.002 0.000 2.841 125 M HA -0.323 4.158 4.480 0.002 0.000 0.166 125 M C 1.363 177.667 176.300 0.008 0.000 0.667 125 M CA 1.089 56.391 55.300 0.004 0.000 0.619 125 M CB -2.292 30.309 32.600 0.001 0.000 2.253 125 M HN 0.537 nan 8.290 nan 0.000 0.313 126 G N 0.742 109.550 108.800 0.013 0.000 2.176 126 G HA2 -0.313 3.649 3.960 0.002 0.000 0.253 126 G HA3 -0.313 3.649 3.960 0.002 0.000 0.253 126 G C 0.143 175.061 174.900 0.029 0.000 0.979 126 G CA 0.759 45.873 45.100 0.023 0.000 0.641 126 G HN 0.751 nan 8.290 nan 0.000 0.530 127 R N -0.228 120.286 120.500 0.022 0.000 2.649 127 R HA 0.541 4.882 4.340 0.002 0.000 0.270 127 R C -0.016 176.312 176.300 0.047 0.000 1.105 127 R CA -0.240 55.875 56.100 0.025 0.000 1.193 127 R CB 0.330 30.636 30.300 0.010 0.000 1.120 127 R HN 0.127 nan 8.270 nan 0.000 0.561 128 N N 1.239 119.972 118.700 0.055 0.000 2.521 128 N HA 0.272 5.013 4.740 0.002 0.000 0.236 128 N C -1.224 174.333 175.510 0.078 0.000 1.067 128 N CA -0.457 52.653 53.050 0.100 0.000 0.939 128 N CB 0.162 38.701 38.487 0.086 0.000 1.201 128 N HN 0.679 nan 8.380 nan 0.000 0.511 129 I N 1.395 121.998 120.570 0.054 0.000 2.735 129 I HA 0.417 4.588 4.170 0.002 0.000 0.287 129 I C 0.211 176.269 176.117 -0.097 0.000 1.452 129 I CA -0.125 61.173 61.300 -0.003 0.000 1.061 129 I CB 0.960 38.950 38.000 -0.017 0.000 1.383 129 I HN 0.598 nan 8.210 nan 0.000 0.425 130 G N 5.523 114.283 108.800 -0.067 0.000 2.142 130 G HA2 -0.188 3.773 3.960 0.002 0.000 0.225 130 G HA3 -0.188 3.773 3.960 0.002 0.000 0.225 130 G C -0.279 174.514 174.900 -0.180 0.000 1.015 130 G CA -0.111 44.924 45.100 -0.108 0.000 0.716 130 G HN 0.794 nan 8.290 nan 0.000 0.508 131 H N 0.721 119.798 119.070 0.012 0.000 2.690 131 H HA 0.302 4.860 4.556 0.003 0.000 0.289 131 H C -2.261 173.075 175.328 0.012 0.000 1.089 131 H CA -1.633 54.422 56.048 0.011 0.000 1.299 131 H CB 1.198 30.965 29.762 0.009 0.000 1.405 131 H HN 0.137 nan 8.280 nan 0.000 0.463 132 P HA -0.041 nan 4.420 nan 0.000 0.262 132 P C 0.242 177.586 177.300 0.073 0.000 1.182 132 P CA 0.293 63.435 63.100 0.070 0.000 0.761 132 P CB 0.486 32.219 31.700 0.055 0.000 0.795 133 I N 4.439 125.042 120.570 0.055 0.000 2.416 133 I HA 0.133 4.304 4.170 0.002 0.000 0.288 133 I C 0.473 176.608 176.117 0.030 0.000 1.051 133 I CA 0.037 61.363 61.300 0.043 0.000 1.375 133 I CB 0.255 38.277 38.000 0.037 0.000 1.407 133 I HN 0.106 nan 8.210 nan 0.000 0.516 134 I N 6.724 127.305 120.570 0.018 0.000 2.354 134 I HA 0.257 4.428 4.170 0.002 0.000 0.292 134 I C 0.516 176.632 176.117 -0.000 0.000 0.989 134 I CA -0.130 61.173 61.300 0.005 0.000 1.188 134 I CB 1.451 39.446 38.000 -0.009 0.000 1.342 134 I HN 0.750 nan 8.210 nan 0.000 0.457 135 Q N 1.762 121.561 119.800 -0.001 0.000 2.288 135 Q HA 0.082 4.423 4.340 0.002 0.000 0.256 135 Q C -0.142 175.853 176.000 -0.009 0.000 0.835 135 Q CA -0.237 55.565 55.803 -0.001 0.000 0.958 135 Q CB 0.850 29.593 28.738 0.007 0.000 1.125 135 Q HN 0.648 nan 8.270 nan 0.000 0.513 136 D N 2.537 122.927 120.400 -0.016 0.000 2.658 136 D HA -0.135 4.507 4.640 0.002 0.000 0.230 136 D C 1.156 177.435 176.300 -0.035 0.000 1.118 136 D CA 0.568 54.550 54.000 -0.029 0.000 0.848 136 D CB 0.717 41.482 40.800 -0.059 0.000 1.160 136 D HN -0.005 nan 8.370 nan 0.000 0.497 137 K N 2.821 123.204 120.400 -0.027 0.000 2.034 137 K HA -0.316 4.005 4.320 0.002 0.000 0.214 137 K C 1.241 177.819 176.600 -0.037 0.000 1.051 137 K CA 1.820 58.092 56.287 -0.026 0.000 0.931 137 K CB 0.059 32.548 32.500 -0.018 0.000 0.715 137 K HN 0.502 nan 8.250 nan 0.000 0.446 138 E N -1.453 118.715 120.200 -0.054 0.000 2.028 138 E HA -0.046 4.305 4.350 0.002 0.000 0.191 138 E C 1.205 177.756 176.600 -0.082 0.000 0.988 138 E CA 1.492 57.850 56.400 -0.070 0.000 0.799 138 E CB 0.039 29.682 29.700 -0.095 0.000 0.755 138 E HN 0.662 nan 8.360 nan 0.000 0.447 139 G N -0.306 108.432 108.800 -0.104 0.000 2.276 139 G HA2 -0.132 3.829 3.960 0.002 0.000 0.177 139 G HA3 -0.132 3.829 3.960 0.002 0.000 0.177 139 G C -0.667 174.145 174.900 -0.147 0.000 1.017 139 G CA -0.461 44.580 45.100 -0.097 0.000 0.750 139 G HN 0.088 nan 8.290 nan 0.000 0.506 140 N N 1.623 120.173 118.700 -0.249 0.000 2.678 140 N HA 0.441 5.182 4.740 0.002 0.000 0.231 140 N C 0.632 176.025 175.510 -0.196 0.000 1.038 140 N CA 0.275 53.066 53.050 -0.431 0.000 0.932 140 N CB 1.401 39.182 38.487 -1.176 0.000 1.176 140 N HN 0.386 nan 8.380 nan 0.000 0.511 141 G N 1.144 109.919 108.800 -0.042 0.000 2.404 141 G HA2 0.300 4.261 3.960 0.002 0.000 0.289 141 G HA3 0.300 4.261 3.960 0.002 0.000 0.289 141 G C 0.458 175.431 174.900 0.121 0.000 1.074 141 G CA -0.080 45.042 45.100 0.035 0.000 1.210 141 G HN 0.375 nan 8.290 nan 0.000 0.434 142 V N 2.093 122.089 119.914 0.136 0.000 3.565 142 V HA -0.231 3.891 4.120 0.002 0.000 0.508 142 V C 0.447 176.674 176.094 0.221 0.000 0.682 142 V CA 0.069 62.459 62.300 0.150 0.000 2.059 142 V CB -0.880 30.991 31.823 0.079 0.000 2.484 142 V HN 1.044 nan 8.190 nan 0.000 0.510 143 L N 6.592 127.914 121.223 0.164 0.000 2.500 143 L HA 0.228 4.569 4.340 0.002 0.000 0.272 143 L C 1.150 178.009 176.870 -0.017 0.000 1.149 143 L CA 0.421 55.264 54.840 0.006 0.000 0.897 143 L CB 0.309 42.359 42.059 -0.014 0.000 1.178 143 L HN 0.578 nan 8.230 nan 0.000 0.473 144 I N 3.943 124.477 120.570 -0.059 0.000 2.339 144 I HA -0.017 4.154 4.170 0.002 0.000 0.245 144 I C 0.949 177.055 176.117 -0.019 0.000 1.096 144 I CA 0.717 62.002 61.300 -0.025 0.000 1.408 144 I CB -0.641 37.348 38.000 -0.019 0.000 1.092 144 I HN 0.701 nan 8.210 nan 0.000 0.423 145 C N -0.493 118.763 119.300 -0.073 0.000 3.259 145 C HA 0.436 4.897 4.460 0.002 0.000 0.344 145 C C -1.373 173.555 174.990 -0.103 0.000 1.401 145 C CA -0.818 58.172 59.018 -0.047 0.000 1.219 145 C CB 1.944 29.674 27.740 -0.017 0.000 1.521 145 C HN 0.284 nan 8.230 nan 0.000 0.455 146 K N 1.896 122.251 120.400 -0.074 0.000 2.427 146 K HA 0.799 5.120 4.320 0.002 0.000 0.252 146 K C -1.508 175.047 176.600 -0.075 0.000 0.931 146 K CA -0.366 55.868 56.287 -0.088 0.000 0.793 146 K CB 1.731 34.186 32.500 -0.073 0.000 1.211 146 K HN 0.532 nan 8.250 nan 0.000 0.426 147 L N 1.854 123.027 121.223 -0.084 0.000 2.319 147 L HA 0.561 4.902 4.340 0.002 0.000 0.267 147 L C 0.768 177.580 176.870 -0.096 0.000 1.011 147 L CA -0.905 53.879 54.840 -0.094 0.000 0.818 147 L CB 1.885 43.879 42.059 -0.108 0.000 1.316 147 L HN 0.603 nan 8.230 nan 0.000 0.432 148 R N 0.410 120.842 120.500 -0.112 0.000 1.996 148 R HA 0.251 4.593 4.340 0.002 0.000 0.120 148 R C 1.272 177.500 176.300 -0.120 0.000 1.829 148 R CA -0.306 55.735 56.100 -0.098 0.000 1.637 148 R CB 0.264 30.514 30.300 -0.084 0.000 1.313 148 R HN 0.562 nan 8.270 nan 0.000 0.487 149 K N -1.065 119.263 120.400 -0.120 0.000 2.128 149 K HA 0.092 4.413 4.320 0.002 0.000 0.202 149 K C 0.445 176.927 176.600 -0.197 0.000 1.050 149 K CA 1.195 57.412 56.287 -0.118 0.000 0.966 149 K CB 0.315 32.769 32.500 -0.076 0.000 0.759 149 K HN 0.520 nan 8.250 nan 0.000 0.454 150 G N 1.543 110.198 108.800 -0.241 0.000 4.729 150 G HA2 0.206 4.167 3.960 0.002 0.000 0.258 150 G HA3 0.206 4.167 3.960 0.002 0.000 0.258 150 G C -1.273 173.378 174.900 -0.415 0.000 1.188 150 G CA -0.397 44.480 45.100 -0.371 0.000 0.866 150 G HN 0.127 nan 8.290 nan 0.000 0.562 151 Q N 0.344 119.854 119.800 -0.484 0.000 2.353 151 Q HA 0.514 4.855 4.340 0.002 0.000 0.268 151 Q C -0.857 174.964 176.000 -0.298 0.000 1.045 151 Q CA -0.610 55.016 55.803 -0.294 0.000 0.811 151 Q CB 2.789 31.425 28.738 -0.169 0.000 1.305 151 Q HN 0.412 nan 8.270 nan 0.000 0.447 152 E N 1.845 122.016 120.200 -0.049 0.000 2.235 152 E HA 0.602 4.953 4.350 0.002 0.000 0.265 152 E C -1.699 174.954 176.600 0.089 0.000 0.940 152 E CA -0.944 55.550 56.400 0.158 0.000 0.819 152 E CB 1.292 31.237 29.700 0.409 0.000 1.206 152 E HN 0.314 nan 8.360 nan 0.000 0.409 153 L N 3.211 124.494 121.223 0.101 0.000 2.568 153 L HA 0.399 4.740 4.340 0.002 0.000 0.262 153 L C -1.692 175.216 176.870 0.063 0.000 0.980 153 L CA -0.377 54.500 54.840 0.061 0.000 0.882 153 L CB 1.273 43.355 42.059 0.037 0.000 1.198 153 L HN 0.315 nan 8.230 nan 0.000 0.425 154 K N 4.110 124.542 120.400 0.054 0.000 2.307 154 K HA 0.833 5.154 4.320 0.002 0.000 0.263 154 K C -1.500 175.118 176.600 0.029 0.000 0.973 154 K CA -0.127 56.186 56.287 0.042 0.000 0.846 154 K CB 1.105 33.628 32.500 0.038 0.000 1.100 154 K HN 0.632 nan 8.250 nan 0.000 0.438 155 L N 1.982 123.218 121.223 0.023 0.000 2.359 155 L HA 0.660 5.001 4.340 0.002 0.000 0.256 155 L C -0.883 175.991 176.870 0.007 0.000 1.026 155 L CA -0.911 53.937 54.840 0.013 0.000 0.828 155 L CB 2.704 44.769 42.059 0.011 0.000 1.406 155 L HN 0.813 nan 8.230 nan 0.000 0.413 156 T N -1.929 112.623 114.554 -0.003 0.000 3.566 156 T HA 0.366 4.718 4.350 0.002 0.000 0.330 156 T C -0.926 173.755 174.700 -0.033 0.000 0.877 156 T CA -0.543 61.550 62.100 -0.011 0.000 1.030 156 T CB 0.208 69.075 68.868 -0.002 0.000 1.033 156 T HN 0.421 nan 8.240 nan 0.000 0.463 157 C N 2.984 122.258 119.300 -0.042 0.000 2.341 157 C HA 0.775 5.236 4.460 0.002 0.000 0.338 157 C C 0.492 175.423 174.990 -0.097 0.000 1.257 157 C CA -0.631 58.349 59.018 -0.063 0.000 1.883 157 C CB 0.696 28.407 27.740 -0.050 0.000 2.334 157 C HN 0.815 nan 8.230 nan 0.000 0.524 158 V N 3.410 123.244 119.914 -0.134 0.000 2.347 158 V HA 0.642 4.763 4.120 0.002 0.000 0.280 158 V C 0.411 176.453 176.094 -0.087 0.000 1.021 158 V CA -0.193 61.996 62.300 -0.184 0.000 0.847 158 V CB 1.152 32.752 31.823 -0.372 0.000 0.990 158 V HN 1.028 nan 8.190 nan 0.000 0.444 159 A N 5.756 128.549 122.820 -0.045 0.000 2.276 159 A HA 0.788 5.109 4.320 0.002 0.000 0.316 159 A C -0.122 177.501 177.584 0.065 0.000 1.229 159 A CA -0.614 51.435 52.037 0.019 0.000 0.851 159 A CB 0.706 19.714 19.000 0.013 0.000 1.165 159 A HN 0.828 nan 8.150 nan 0.000 0.513 160 K N 1.136 121.635 120.400 0.164 0.000 2.313 160 K HA 0.470 4.791 4.320 0.002 0.000 0.235 160 K C -0.433 176.255 176.600 0.148 0.000 1.035 160 K CA -0.882 55.501 56.287 0.159 0.000 0.868 160 K CB 1.951 34.570 32.500 0.199 0.000 1.232 160 K HN 0.667 nan 8.250 nan 0.000 0.459 161 K N -0.002 120.356 120.400 -0.070 0.000 2.154 161 K HA 0.465 4.787 4.320 0.002 0.000 0.264 161 K C -0.463 175.750 176.600 -0.645 0.000 1.008 161 K CA -0.166 55.919 56.287 -0.336 0.000 0.937 161 K CB 0.988 33.113 32.500 -0.624 0.000 1.002 161 K HN 0.769 nan 8.250 nan 0.000 0.469 162 G N 2.033 110.166 108.800 -1.111 0.000 2.466 162 G HA2 0.399 4.360 3.960 0.002 0.000 0.291 162 G HA3 0.399 4.360 3.960 0.002 0.000 0.291 162 G C -1.512 172.817 174.900 -0.952 0.000 1.460 162 G CA -0.897 43.152 45.100 -1.750 0.000 0.791 162 G HN 0.709 nan 8.290 nan 0.000 0.505 163 I N -2.085 118.234 120.570 -0.418 0.000 2.846 163 I HA 0.794 4.965 4.170 0.002 0.000 0.307 163 I C 1.156 177.411 176.117 0.230 0.000 1.053 163 I CA -0.948 60.352 61.300 -0.001 0.000 1.050 163 I CB 2.338 40.342 38.000 0.007 0.000 1.239 163 I HN 0.718 nan 8.210 nan 0.000 0.439 164 A N 2.862 125.811 122.820 0.215 0.000 2.225 164 A HA -0.042 4.279 4.320 0.002 0.000 0.215 164 A C 1.915 179.592 177.584 0.156 0.000 1.164 164 A CA 1.077 53.240 52.037 0.210 0.000 0.710 164 A CB -0.700 18.382 19.000 0.137 0.000 0.780 164 A HN 0.845 nan 8.150 nan 0.000 0.473 165 K N -0.672 119.808 120.400 0.134 0.000 2.155 165 K HA -0.069 4.252 4.320 0.002 0.000 0.203 165 K C 1.709 178.398 176.600 0.148 0.000 1.052 165 K CA 1.212 57.561 56.287 0.102 0.000 0.948 165 K CB 0.018 32.555 32.500 0.062 0.000 0.728 165 K HN 0.575 nan 8.250 nan 0.000 0.448 166 E N -0.248 120.099 120.200 0.245 0.000 2.478 166 E HA -0.049 4.302 4.350 0.002 0.000 0.194 166 E C -0.644 176.219 176.600 0.438 0.000 1.045 166 E CA 0.182 56.780 56.400 0.329 0.000 0.868 166 E CB 0.424 30.348 29.700 0.374 0.000 0.885 166 E HN 0.207 nan 8.360 nan 0.000 0.505 167 H N -2.037 117.180 119.070 0.244 0.000 3.506 167 H HA 0.009 4.566 4.556 0.003 0.000 0.424 167 H C -0.638 174.723 175.328 0.054 0.000 1.645 167 H CA 0.402 56.497 56.048 0.077 0.000 1.713 167 H CB 0.211 29.924 29.762 -0.082 0.000 2.852 167 H HN -0.001 nan 8.280 nan 0.000 0.436 168 A N 4.750 127.395 122.820 -0.291 0.000 2.272 168 A HA -0.170 4.151 4.320 0.002 0.000 0.213 168 A C 2.071 179.611 177.584 -0.073 0.000 1.183 168 A CA 1.331 53.287 52.037 -0.135 0.000 0.719 168 A CB -0.530 18.369 19.000 -0.167 0.000 0.771 168 A HN 0.683 nan 8.150 nan 0.000 0.484 169 K N -1.829 118.552 120.400 -0.031 0.000 2.155 169 K HA -0.118 4.203 4.320 0.002 0.000 0.203 169 K C 1.023 177.617 176.600 -0.009 0.000 1.052 169 K CA 0.857 57.109 56.287 -0.060 0.000 0.948 169 K CB -0.195 32.214 32.500 -0.152 0.000 0.728 169 K HN 0.503 nan 8.250 nan 0.000 0.448 170 W N 2.796 124.146 121.300 0.083 0.000 3.434 170 W HA 0.259 4.918 4.660 -0.001 0.000 0.297 170 W C 0.091 176.634 176.519 0.040 0.000 1.295 170 W CA -0.066 57.313 57.345 0.056 0.000 1.731 170 W CB -0.439 29.064 29.460 0.072 0.000 1.070 170 W HN 0.151 nan 8.180 nan 0.000 0.726 171 G N 2.124 111.045 108.800 0.203 0.000 2.377 171 G HA2 0.288 4.249 3.960 0.002 0.000 0.316 171 G HA3 0.288 4.249 3.960 0.002 0.000 0.316 171 G C -1.794 173.165 174.900 0.099 0.000 1.115 171 G CA -0.877 44.302 45.100 0.132 0.000 0.952 171 G HN -0.174 nan 8.290 nan 0.000 0.441 172 P HA 0.133 nan 4.420 nan 0.000 0.258 172 P C 1.226 178.563 177.300 0.062 0.000 1.403 172 P CA 0.135 63.278 63.100 0.073 0.000 0.826 172 P CB 0.623 32.364 31.700 0.069 0.000 1.414 173 A N 1.261 124.118 122.820 0.061 0.000 2.010 173 A HA 0.331 4.652 4.320 0.002 0.000 0.204 173 A C 1.480 179.092 177.584 0.048 0.000 1.364 173 A CA 2.072 54.142 52.037 0.055 0.000 0.622 173 A CB -1.260 17.769 19.000 0.049 0.000 0.983 173 A HN 0.401 nan 8.150 nan 0.000 0.491 174 A N -2.841 120.001 122.820 0.038 0.000 4.723 174 A HA 0.404 4.725 4.320 0.002 0.000 0.242 174 A C 0.567 178.169 177.584 0.030 0.000 2.400 174 A CA 0.896 52.951 52.037 0.031 0.000 0.715 174 A CB -1.485 17.535 19.000 0.034 0.000 0.926 174 A HN 2.572 nan 8.150 nan 0.000 0.300 175 A N -0.488 122.352 122.820 0.033 0.000 2.402 175 A HA 0.690 5.011 4.320 0.002 0.000 0.291 175 A C -0.647 176.963 177.584 0.043 0.000 1.051 175 A CA 0.088 52.145 52.037 0.034 0.000 0.716 175 A CB 0.762 19.777 19.000 0.026 0.000 1.223 175 A HN 1.201 nan 8.150 nan 0.000 0.425 176 I N 3.024 123.628 120.570 0.057 0.000 2.291 176 I HA 0.175 4.346 4.170 0.002 0.000 0.290 176 I C 0.049 176.227 176.117 0.102 0.000 1.050 176 I CA -0.146 61.202 61.300 0.081 0.000 1.245 176 I CB 1.104 39.170 38.000 0.110 0.000 1.405 176 I HN 0.670 nan 8.210 nan 0.000 0.478 177 E N 6.510 126.752 120.200 0.070 0.000 2.289 177 E HA 0.314 4.665 4.350 0.002 0.000 0.278 177 E C -1.151 175.533 176.600 0.141 0.000 1.032 177 E CA -0.053 56.396 56.400 0.080 0.000 0.854 177 E CB 1.822 31.531 29.700 0.015 0.000 1.046 177 E HN 0.374 nan 8.360 nan 0.000 0.409 178 F N 2.062 122.026 119.950 0.023 0.000 2.588 178 F HA 0.272 4.800 4.527 0.002 0.000 0.318 178 F C -0.972 174.871 175.800 0.072 0.000 1.155 178 F CA -0.432 57.611 58.000 0.072 0.000 0.967 178 F CB 1.684 40.732 39.000 0.080 0.000 1.236 178 F HN 0.425 nan 8.300 nan 0.000 0.455 179 E N 5.620 125.888 120.200 0.113 0.000 2.481 179 E HA 0.239 4.590 4.350 0.002 0.000 0.301 179 E C -2.090 174.592 176.600 0.137 0.000 0.948 179 E CA -0.658 55.818 56.400 0.127 0.000 0.804 179 E CB 1.440 31.167 29.700 0.045 0.000 1.265 179 E HN 0.596 nan 8.360 nan 0.000 0.406 180 Y N 1.606 121.974 120.300 0.114 0.000 2.468 180 Y HA 0.668 5.219 4.550 0.002 0.000 0.342 180 Y C -0.270 175.618 175.900 -0.020 0.000 1.021 180 Y CA -1.153 56.914 58.100 -0.055 0.000 1.079 180 Y CB 1.280 39.491 38.460 -0.416 0.000 1.226 180 Y HN 0.550 nan 8.280 nan 0.000 0.460 181 D N 2.762 123.259 120.400 0.163 0.000 3.729 181 D HA -0.133 4.508 4.640 0.002 0.000 0.242 181 D C -1.972 174.359 176.300 0.051 0.000 1.091 181 D CA 0.561 54.650 54.000 0.149 0.000 1.096 181 D CB 0.129 41.068 40.800 0.231 0.000 0.901 181 D HN 0.545 nan 8.370 nan 0.000 0.416 182 P HA -0.112 nan 4.420 nan 0.000 0.214 182 P C 0.520 177.749 177.300 -0.118 0.000 1.162 182 P CA 1.016 64.042 63.100 -0.122 0.000 0.874 182 P CB -0.087 31.473 31.700 -0.235 0.000 0.784 183 W N 0.990 122.295 121.300 0.008 0.000 2.266 183 W HA 0.245 4.906 4.660 0.002 0.000 0.317 183 W C 0.849 177.415 176.519 0.078 0.000 1.310 183 W CA -0.481 56.886 57.345 0.037 0.000 1.207 183 W CB -0.830 28.645 29.460 0.025 0.000 1.199 183 W HN -0.093 nan 8.180 nan 0.000 0.544 184 N N 3.133 122.020 118.700 0.313 0.000 2.971 184 N HA 0.012 4.753 4.740 0.002 0.000 0.294 184 N C 0.670 176.348 175.510 0.279 0.000 1.210 184 N CA 0.188 53.402 53.050 0.274 0.000 1.157 184 N CB 0.062 38.723 38.487 0.289 0.000 1.450 184 N HN 0.371 nan 8.380 nan 0.000 0.527 185 K N 0.319 120.882 120.400 0.272 0.000 2.243 185 K HA 0.059 4.380 4.320 0.002 0.000 0.201 185 K C 1.108 177.881 176.600 0.289 0.000 1.051 185 K CA 0.685 57.115 56.287 0.238 0.000 0.970 185 K CB 0.373 32.964 32.500 0.152 0.000 0.755 185 K HN 0.203 nan 8.250 nan 0.000 0.465 186 L N 0.937 122.351 121.223 0.318 0.000 2.446 186 L HA 0.089 4.430 4.340 0.002 0.000 0.219 186 L C 0.090 177.229 176.870 0.449 0.000 1.116 186 L CA 0.697 55.780 54.840 0.405 0.000 0.844 186 L CB -0.164 42.193 42.059 0.497 0.000 0.970 186 L HN 0.036 nan 8.230 nan 0.000 0.457 187 K N -0.255 120.358 120.400 0.355 0.000 3.071 187 K HA -0.280 4.041 4.320 0.002 0.000 0.262 187 K C 0.826 177.517 176.600 0.153 0.000 0.977 187 K CA 0.331 56.742 56.287 0.206 0.000 0.721 187 K CB -1.392 31.156 32.500 0.080 0.000 1.293 187 K HN 0.490 nan 8.250 nan 0.000 0.475 188 H N -0.825 118.318 119.070 0.122 0.000 2.491 188 H HA -0.028 4.529 4.556 0.002 0.000 0.290 188 H C 0.445 175.783 175.328 0.017 0.000 1.050 188 H CA 1.114 57.226 56.048 0.107 0.000 1.309 188 H CB 0.573 30.457 29.762 0.203 0.000 1.392 188 H HN 0.177 nan 8.280 nan 0.000 0.554 189 T N 0.468 115.055 114.554 0.055 0.000 2.893 189 T HA 0.136 4.487 4.350 0.002 0.000 0.293 189 T C -0.935 173.652 174.700 -0.189 0.000 1.027 189 T CA -0.819 61.212 62.100 -0.116 0.000 0.988 189 T CB 2.872 71.587 68.868 -0.254 0.000 1.043 189 T HN 0.056 nan 8.240 nan 0.000 0.461 190 D N 1.145 121.442 120.400 -0.171 0.000 2.256 190 D HA 0.306 4.947 4.640 0.002 0.000 0.240 190 D C -0.975 175.239 176.300 -0.144 0.000 1.062 190 D CA -0.474 53.467 54.000 -0.099 0.000 0.832 190 D CB 0.675 41.454 40.800 -0.035 0.000 1.135 190 D HN 0.380 nan 8.370 nan 0.000 0.484 191 Y N 1.983 122.257 120.300 -0.044 0.000 2.377 191 Y HA 0.156 4.708 4.550 0.002 0.000 0.330 191 Y C 0.220 176.136 175.900 0.028 0.000 1.108 191 Y CA -0.563 57.502 58.100 -0.058 0.000 1.308 191 Y CB 0.730 39.151 38.460 -0.066 0.000 1.216 191 Y HN 0.409 nan 8.280 nan 0.000 0.518 192 W N 7.743 129.133 121.300 0.150 0.000 2.485 192 W HA 0.283 4.944 4.660 0.002 0.000 0.315 192 W C -1.222 175.482 176.519 0.308 0.000 1.304 192 W CA -0.573 56.830 57.345 0.096 0.000 1.345 192 W CB 0.011 29.586 29.460 0.191 0.000 1.368 192 W HN 0.450 nan 8.180 nan 0.000 0.497 193 Y N 2.505 122.837 120.300 0.054 0.000 2.570 193 Y HA 0.540 5.091 4.550 0.002 0.000 0.345 193 Y C 0.423 176.093 175.900 -0.383 0.000 1.014 193 Y CA -1.871 56.246 58.100 0.029 0.000 1.063 193 Y CB 1.293 39.794 38.460 0.069 0.000 1.272 193 Y HN 0.480 nan 8.280 nan 0.000 0.477 194 E N -0.590 119.650 120.200 0.067 0.000 2.332 194 E HA 0.066 4.418 4.350 0.002 0.000 0.202 194 E C 0.992 177.624 176.600 0.053 0.000 0.877 194 E CA 0.416 56.792 56.400 -0.039 0.000 0.979 194 E CB 0.537 30.250 29.700 0.022 0.000 0.969 194 E HN 0.788 nan 8.360 nan 0.000 0.495 195 Q N -0.815 119.023 119.800 0.064 0.000 2.445 195 Q HA 0.131 4.472 4.340 0.002 0.000 0.257 195 Q C -0.289 175.676 176.000 -0.059 0.000 0.806 195 Q CA 0.335 56.138 55.803 0.001 0.000 0.987 195 Q CB 1.595 30.337 28.738 0.007 0.000 1.248 195 Q HN 0.023 nan 8.270 nan 0.000 0.542 196 D N -1.667 118.723 120.400 -0.017 0.000 2.615 196 D HA 0.209 4.850 4.640 0.002 0.000 0.267 196 D C -0.291 176.051 176.300 0.069 0.000 1.236 196 D CA -0.105 53.860 54.000 -0.059 0.000 0.839 196 D CB 2.307 43.089 40.800 -0.031 0.000 1.380 196 D HN -0.169 nan 8.370 nan 0.000 0.433 197 S N -0.295 115.435 115.700 0.051 0.000 2.502 197 S HA 0.170 4.641 4.470 0.002 0.000 0.228 197 S C 1.602 176.265 174.600 0.105 0.000 1.061 197 S CA 1.059 59.365 58.200 0.177 0.000 0.935 197 S CB 0.072 63.306 63.200 0.056 0.000 0.809 197 S HN 0.499 nan 8.310 nan 0.000 0.510 198 A N 0.956 123.782 122.820 0.010 0.000 2.066 198 A HA 0.128 4.449 4.320 0.002 0.000 0.218 198 A C 1.884 179.478 177.584 0.016 0.000 1.157 198 A CA 0.959 52.992 52.037 -0.006 0.000 0.670 198 A CB -0.152 18.841 19.000 -0.012 0.000 0.804 198 A HN 0.395 nan 8.150 nan 0.000 0.453 199 K N -1.248 119.168 120.400 0.027 0.000 2.358 199 K HA 0.130 4.451 4.320 0.002 0.000 0.197 199 K C 1.070 177.683 176.600 0.022 0.000 1.025 199 K CA 0.344 56.642 56.287 0.018 0.000 1.104 199 K CB 0.482 32.988 32.500 0.009 0.000 0.855 199 K HN 0.573 nan 8.250 nan 0.000 0.531 200 E N -0.873 119.361 120.200 0.056 0.000 2.485 200 E HA 0.049 4.401 4.350 0.002 0.000 0.213 200 E C -0.729 175.798 176.600 -0.122 0.000 0.923 200 E CA -0.154 56.249 56.400 0.006 0.000 1.054 200 E CB 0.602 30.352 29.700 0.082 0.000 1.077 200 E HN 0.070 nan 8.360 nan 0.000 0.509 201 W N 2.142 123.446 121.300 0.007 0.000 2.606 201 W HA 0.379 5.040 4.660 0.002 0.000 0.332 201 W C -2.098 174.385 176.519 -0.059 0.000 1.052 201 W CA -1.915 55.426 57.345 -0.008 0.000 1.223 201 W CB 0.899 30.334 29.460 -0.041 0.000 1.383 201 W HN -0.081 nan 8.180 nan 0.000 0.524 202 P HA 0.072 nan 4.420 nan 0.000 0.276 202 P C -1.226 176.080 177.300 0.010 0.000 1.244 202 P CA -0.485 62.656 63.100 0.068 0.000 0.801 202 P CB 1.018 32.751 31.700 0.054 0.000 1.006 203 Q N 1.158 120.918 119.800 -0.066 0.000 2.295 203 Q HA 0.253 4.594 4.340 0.002 0.000 0.259 203 Q C -0.020 175.892 176.000 -0.147 0.000 0.976 203 Q CA -0.409 55.293 55.803 -0.169 0.000 0.923 203 Q CB 0.378 29.016 28.738 -0.166 0.000 1.185 203 Q HN 0.540 nan 8.270 nan 0.000 0.410 204 S N 2.911 118.486 115.700 -0.207 0.000 2.576 204 S HA 0.064 4.535 4.470 0.002 0.000 0.276 204 S C 0.867 175.380 174.600 -0.145 0.000 1.339 204 S CA -0.565 57.541 58.200 -0.156 0.000 1.039 204 S CB 1.466 64.555 63.200 -0.185 0.000 0.902 204 S HN 0.867 nan 8.310 nan 0.000 0.516 205 K N 1.797 122.138 120.400 -0.098 0.000 2.127 205 K HA -0.183 4.138 4.320 0.002 0.000 0.208 205 K C 0.159 176.695 176.600 -0.106 0.000 1.047 205 K CA 1.547 57.789 56.287 -0.075 0.000 0.927 205 K CB -0.292 32.179 32.500 -0.049 0.000 0.716 205 K HN 0.633 nan 8.250 nan 0.000 0.450 206 N N 0.457 119.041 118.700 -0.194 0.000 3.259 206 N HA 0.034 4.775 4.740 0.002 0.000 0.308 206 N C -0.345 175.010 175.510 -0.257 0.000 1.334 206 N CA 0.103 52.948 53.050 -0.341 0.000 1.202 206 N CB 0.193 38.281 38.487 -0.666 0.000 1.485 206 N HN 0.218 nan 8.380 nan 0.000 0.549 207 C N -0.878 118.369 119.300 -0.088 0.000 3.123 207 C HA 0.181 4.643 4.460 0.002 0.000 0.399 207 C C 1.114 176.237 174.990 0.221 0.000 1.320 207 C CA -0.303 58.774 59.018 0.099 0.000 1.949 207 C CB 0.583 28.305 27.740 -0.031 0.000 2.692 207 C HN 0.422 nan 8.230 nan 0.000 0.623 208 E N 0.582 120.863 120.200 0.136 0.000 2.324 208 E HA 0.078 4.429 4.350 0.002 0.000 0.271 208 E C -0.809 175.946 176.600 0.258 0.000 1.028 208 E CA 0.288 56.779 56.400 0.152 0.000 0.890 208 E CB 0.120 29.899 29.700 0.133 0.000 1.004 208 E HN 0.567 nan 8.360 nan 0.000 0.431 209 Y N 1.363 121.727 120.300 0.107 0.000 3.661 209 Y HA -0.232 4.320 4.550 0.002 0.000 0.224 209 Y C -0.111 175.887 175.900 0.163 0.000 1.342 209 Y CA 0.825 58.999 58.100 0.124 0.000 1.723 209 Y CB -0.533 38.014 38.460 0.145 0.000 1.546 209 Y HN 0.473 nan 8.280 nan 0.000 0.631 210 E N 0.710 121.050 120.200 0.232 0.000 2.428 210 E HA 0.107 4.458 4.350 0.002 0.000 0.307 210 E C -1.004 175.610 176.600 0.022 0.000 0.902 210 E CA -0.561 55.959 56.400 0.200 0.000 0.799 210 E CB 1.176 31.052 29.700 0.293 0.000 1.351 210 E HN 0.173 nan 8.360 nan 0.000 0.392 211 D N 2.994 123.315 120.400 -0.132 0.000 2.419 211 D HA 0.123 4.764 4.640 0.002 0.000 0.236 211 D C -2.181 173.637 176.300 -0.803 0.000 1.165 211 D CA -0.765 53.037 54.000 -0.331 0.000 0.882 211 D CB 0.819 41.487 40.800 -0.220 0.000 1.201 211 D HN 0.065 nan 8.370 nan 0.000 0.443 212 P HA 0.173 nan 4.420 nan 0.000 0.286 212 P C -1.949 175.029 177.300 -0.536 0.000 1.269 212 P CA -1.162 61.270 63.100 -1.113 0.000 0.787 212 P CB 0.451 31.677 31.700 -0.790 0.000 0.920 213 P HA -0.079 nan 4.420 nan 0.000 0.237 213 P C -0.616 176.615 177.300 -0.116 0.000 1.178 213 P CA 0.582 63.577 63.100 -0.175 0.000 0.766 213 P CB -0.119 31.547 31.700 -0.057 0.000 0.876 214 N N -0.076 118.548 118.700 -0.126 0.000 4.753 214 N HA -0.137 4.604 4.740 0.002 0.000 0.349 214 N C 1.022 176.511 175.510 -0.035 0.000 1.769 214 N CA 1.039 54.043 53.050 -0.077 0.000 2.863 214 N CB -0.620 37.823 38.487 -0.072 0.000 0.423 214 N HN 0.298 nan 8.380 nan 0.000 0.781 215 E N -0.111 120.074 120.200 -0.024 0.000 2.006 215 E HA -0.030 4.321 4.350 0.002 0.000 0.192 215 E C 1.337 177.937 176.600 -0.000 0.000 0.993 215 E CA 1.140 57.536 56.400 -0.007 0.000 0.808 215 E CB -0.330 29.366 29.700 -0.007 0.000 0.764 215 E HN 0.623 nan 8.360 nan 0.000 0.449 216 G N 1.270 110.067 108.800 -0.005 0.000 3.639 216 G HA2 0.082 4.044 3.960 0.002 0.000 0.279 216 G HA3 0.082 4.044 3.960 0.002 0.000 0.279 216 G C -0.960 173.940 174.900 -0.001 0.000 1.312 216 G CA -0.420 44.681 45.100 0.001 0.000 1.355 216 G HN 0.037 nan 8.290 nan 0.000 0.595 217 D N 1.438 121.837 120.400 -0.001 0.000 2.414 217 D HA 0.362 5.003 4.640 0.002 0.000 0.232 217 D C -2.032 174.277 176.300 0.016 0.000 1.070 217 D CA -1.024 52.971 54.000 -0.007 0.000 0.839 217 D CB 1.894 42.676 40.800 -0.029 0.000 1.079 217 D HN 0.050 nan 8.370 nan 0.000 0.521 218 P HA 0.039 nan 4.420 nan 0.000 0.268 218 P C -0.087 177.251 177.300 0.063 0.000 1.208 218 P CA -0.461 62.677 63.100 0.063 0.000 0.777 218 P CB 0.345 32.079 31.700 0.056 0.000 0.875 219 F N 2.106 122.048 119.950 -0.014 0.000 2.608 219 F HA -0.009 4.519 4.527 0.002 0.000 0.380 219 F C 0.642 176.360 175.800 -0.138 0.000 1.083 219 F CA -0.163 57.821 58.000 -0.027 0.000 1.266 219 F CB -0.031 38.989 39.000 0.033 0.000 1.076 219 F HN 0.212 nan 8.300 nan 0.000 0.574 220 D N 6.290 126.181 120.400 -0.848 0.000 2.352 220 D HA -0.010 4.631 4.640 0.002 0.000 0.245 220 D C 0.489 175.903 176.300 -1.477 0.000 1.224 220 D CA -0.071 53.313 54.000 -1.026 0.000 0.879 220 D CB 0.322 40.792 40.800 -0.551 0.000 1.057 220 D HN 0.588 nan 8.370 nan 0.000 0.491 221 Y N 3.359 123.153 120.300 -0.844 0.000 2.130 221 Y HA 0.042 4.593 4.550 0.002 0.000 0.287 221 Y C 2.227 177.978 175.900 -0.248 0.000 1.124 221 Y CA 0.715 58.491 58.100 -0.539 0.000 1.118 221 Y CB -0.424 37.946 38.460 -0.152 0.000 0.994 221 Y HN 0.198 nan 8.280 nan 0.000 0.497 222 K N 0.793 121.252 120.400 0.097 0.000 2.426 222 K HA 0.367 4.688 4.320 0.002 0.000 0.193 222 K C 0.577 177.184 176.600 0.012 0.000 1.028 222 K CA 0.251 56.603 56.287 0.108 0.000 1.047 222 K CB -0.045 32.568 32.500 0.188 0.000 0.821 222 K HN 0.319 nan 8.250 nan 0.000 0.513 223 A N 1.563 124.337 122.820 -0.077 0.000 2.531 223 A HA -0.009 4.312 4.320 0.002 0.000 0.236 223 A C -0.079 177.513 177.584 0.014 0.000 1.062 223 A CA 0.458 52.465 52.037 -0.051 0.000 0.760 223 A CB 0.275 19.216 19.000 -0.097 0.000 0.995 223 A HN 0.294 nan 8.150 nan 0.000 0.501 224 Q N 0.052 119.867 119.800 0.025 0.000 2.712 224 Q HA 0.607 4.948 4.340 0.002 0.000 0.267 224 Q C -0.044 175.963 176.000 0.012 0.000 1.062 224 Q CA -0.766 55.068 55.803 0.052 0.000 0.888 224 Q CB 1.838 30.605 28.738 0.049 0.000 1.374 224 Q HN 0.916 nan 8.270 nan 0.000 0.498 225 A N 1.875 124.684 122.820 -0.018 0.000 2.545 225 A HA 0.149 4.471 4.320 0.002 0.000 0.297 225 A C -0.852 176.654 177.584 -0.130 0.000 1.340 225 A CA 0.297 52.221 52.037 -0.188 0.000 1.016 225 A CB -0.468 18.407 19.000 -0.209 0.000 1.122 225 A HN 0.419 nan 8.150 nan 0.000 0.537 226 D N 0.845 121.119 120.400 -0.210 0.000 2.433 226 D HA 0.650 5.291 4.640 0.002 0.000 0.236 226 D C -0.397 175.709 176.300 -0.323 0.000 1.026 226 D CA 0.372 54.295 54.000 -0.129 0.000 0.884 226 D CB 1.503 42.283 40.800 -0.034 0.000 1.384 226 D HN 0.508 nan 8.370 nan 0.000 0.477 227 T N 1.040 115.490 114.554 -0.173 0.000 1.884 227 T HA -0.160 4.191 4.350 0.002 0.000 0.603 227 T C -0.798 173.690 174.700 -0.353 0.000 0.914 227 T CA 0.196 62.190 62.100 -0.177 0.000 3.205 227 T CB -1.574 67.243 68.868 -0.086 0.000 1.886 227 T HN 0.193 nan 8.240 nan 0.000 0.439 228 F N 1.931 121.782 119.950 -0.165 0.000 2.508 228 F HA 0.654 5.182 4.527 0.002 0.000 0.325 228 F C 0.148 175.769 175.800 -0.299 0.000 1.090 228 F CA -1.293 56.623 58.000 -0.139 0.000 0.945 228 F CB 1.210 40.062 39.000 -0.245 0.000 1.156 228 F HN 0.399 nan 8.300 nan 0.000 0.463 229 Y N 3.407 123.695 120.300 -0.020 0.000 2.402 229 Y HA 0.556 5.107 4.550 0.002 0.000 0.332 229 Y C -0.067 175.717 175.900 -0.193 0.000 0.960 229 Y CA -0.610 57.441 58.100 -0.083 0.000 1.228 229 Y CB 0.966 39.396 38.460 -0.050 0.000 1.120 229 Y HN 0.407 nan 8.280 nan 0.000 0.491 230 M N 2.608 122.052 119.600 -0.259 0.000 2.528 230 M HA 0.370 4.851 4.480 0.002 0.000 0.321 230 M C -0.969 174.955 176.300 -0.626 0.000 1.153 230 M CA -0.781 54.260 55.300 -0.432 0.000 0.951 230 M CB 2.355 34.659 32.600 -0.492 0.000 1.705 230 M HN 0.581 nan 8.290 nan 0.000 0.451 231 N N 1.340 119.824 118.700 -0.360 0.000 2.461 231 N HA 0.505 5.246 4.740 0.002 0.000 0.284 231 N C -2.044 173.390 175.510 -0.126 0.000 1.049 231 N CA -0.468 52.417 53.050 -0.275 0.000 0.889 231 N CB 1.612 40.023 38.487 -0.126 0.000 1.365 231 N HN 0.386 nan 8.380 nan 0.000 0.499 232 V N 2.662 122.541 119.914 -0.059 0.000 2.370 232 V HA 0.379 4.500 4.120 0.002 0.000 0.283 232 V C 0.173 176.306 176.094 0.065 0.000 1.023 232 V CA -0.684 61.652 62.300 0.059 0.000 0.857 232 V CB 1.111 33.038 31.823 0.174 0.000 0.985 232 V HN 0.640 nan 8.190 nan 0.000 0.443 233 E N 2.535 122.766 120.200 0.052 0.000 2.231 233 E HA 0.481 4.832 4.350 0.002 0.000 0.277 233 E C -0.236 176.394 176.600 0.051 0.000 0.999 233 E CA -0.212 56.215 56.400 0.046 0.000 0.827 233 E CB 1.942 31.663 29.700 0.034 0.000 1.101 233 E HN 0.790 nan 8.360 nan 0.000 0.393 234 S N 0.633 116.361 115.700 0.046 0.000 2.509 234 S HA 0.246 4.717 4.470 0.002 0.000 0.297 234 S C 0.909 175.532 174.600 0.038 0.000 1.118 234 S CA -0.880 57.347 58.200 0.045 0.000 1.074 234 S CB 1.565 64.792 63.200 0.045 0.000 1.038 234 S HN 0.258 nan 8.310 nan 0.000 0.498 235 V N 1.923 121.860 119.914 0.038 0.000 2.379 235 V HA 0.307 4.428 4.120 0.002 0.000 0.245 235 V C 2.036 178.149 176.094 0.031 0.000 1.044 235 V CA 1.409 63.728 62.300 0.032 0.000 1.036 235 V CB -1.541 30.302 31.823 0.033 0.000 0.664 235 V HN 1.333 nan 8.190 nan 0.000 0.453 236 G N -0.371 108.450 108.800 0.035 0.000 2.672 236 G HA2 -0.214 3.747 3.960 0.002 0.000 0.197 236 G HA3 -0.214 3.747 3.960 0.002 0.000 0.197 236 G C 1.104 176.026 174.900 0.037 0.000 0.995 236 G CA 0.819 45.939 45.100 0.033 0.000 0.754 236 G HN 0.591 nan 8.290 nan 0.000 0.505 237 S N -0.051 115.675 115.700 0.043 0.000 2.368 237 S HA 0.198 4.669 4.470 0.002 0.000 0.225 237 S C 0.975 175.601 174.600 0.044 0.000 1.030 237 S CA 1.190 59.419 58.200 0.049 0.000 0.999 237 S CB -0.059 63.177 63.200 0.060 0.000 0.844 237 S HN 0.580 nan 8.310 nan 0.000 0.459 238 I N 2.592 123.187 120.570 0.042 0.000 2.410 238 I HA 0.433 4.604 4.170 0.002 0.000 0.286 238 I C -2.775 173.362 176.117 0.034 0.000 1.009 238 I CA -2.785 58.536 61.300 0.035 0.000 1.111 238 I CB 2.054 40.075 38.000 0.035 0.000 1.262 238 I HN -0.038 nan 8.210 nan 0.000 0.443 239 P HA -0.049 nan 4.420 nan 0.000 0.269 239 P C 1.203 178.522 177.300 0.032 0.000 1.211 239 P CA -0.245 62.871 63.100 0.027 0.000 0.781 239 P CB 0.540 32.252 31.700 0.021 0.000 0.877 240 V N 0.440 120.377 119.914 0.038 0.000 2.324 240 V HA -0.308 3.813 4.120 0.002 0.000 0.250 240 V C 1.839 177.960 176.094 0.044 0.000 1.060 240 V CA 2.335 64.666 62.300 0.051 0.000 1.042 240 V CB -1.611 30.251 31.823 0.065 0.000 0.650 240 V HN 0.633 nan 8.190 nan 0.000 0.450 241 D N -0.255 120.161 120.400 0.026 0.000 2.092 241 D HA -0.304 4.337 4.640 0.002 0.000 0.193 241 D C 2.037 178.335 176.300 -0.002 0.000 0.994 241 D CA 1.892 55.895 54.000 0.005 0.000 0.828 241 D CB -0.419 40.380 40.800 -0.003 0.000 0.963 241 D HN 0.487 nan 8.370 nan 0.000 0.450 242 Q N 0.548 120.352 119.800 0.006 0.000 2.167 242 Q HA -0.056 4.285 4.340 0.002 0.000 0.202 242 Q C 2.814 178.821 176.000 0.011 0.000 0.970 242 Q CA 0.476 56.282 55.803 0.004 0.000 0.855 242 Q CB -0.274 28.469 28.738 0.007 0.000 0.911 242 Q HN 0.341 nan 8.270 nan 0.000 0.438 243 V N 1.184 121.113 119.914 0.025 0.000 2.231 243 V HA -0.289 3.832 4.120 0.002 0.000 0.250 243 V C 2.613 178.728 176.094 0.034 0.000 1.058 243 V CA 2.275 64.597 62.300 0.038 0.000 1.022 243 V CB -1.339 30.517 31.823 0.055 0.000 0.640 243 V HN 0.328 nan 8.190 nan 0.000 0.445 244 V N -1.945 117.987 119.914 0.030 0.000 2.358 244 V HA -0.143 3.978 4.120 0.002 0.000 0.246 244 V C 2.248 178.332 176.094 -0.017 0.000 1.047 244 V CA 1.873 64.181 62.300 0.014 0.000 1.035 244 V CB -0.947 30.865 31.823 -0.018 0.000 0.658 244 V HN 0.276 nan 8.190 nan 0.000 0.452 245 V N 0.676 120.573 119.914 -0.029 0.000 2.231 245 V HA -0.310 3.811 4.120 0.002 0.000 0.248 245 V C 2.976 179.060 176.094 -0.016 0.000 1.054 245 V CA 2.907 65.188 62.300 -0.032 0.000 1.015 245 V CB -0.940 30.864 31.823 -0.030 0.000 0.638 245 V HN 0.478 nan 8.190 nan 0.000 0.444 246 R N -0.193 120.305 120.500 -0.004 0.000 2.127 246 R HA -0.126 4.215 4.340 0.002 0.000 0.238 246 R C 2.334 178.639 176.300 0.008 0.000 1.134 246 R CA 1.259 57.361 56.100 0.003 0.000 0.975 246 R CB -0.819 29.486 30.300 0.009 0.000 0.865 246 R HN 0.656 nan 8.270 nan 0.000 0.447 247 G N 1.550 110.358 108.800 0.013 0.000 2.639 247 G HA2 -0.291 3.670 3.960 0.002 0.000 0.216 247 G HA3 -0.291 3.670 3.960 0.002 0.000 0.216 247 G C 1.344 176.247 174.900 0.005 0.000 1.267 247 G CA 1.248 46.358 45.100 0.017 0.000 0.801 247 G HN 0.218 nan 8.290 nan 0.000 0.592 248 I N 0.929 121.495 120.570 -0.006 0.000 2.147 248 I HA -0.287 3.885 4.170 0.002 0.000 0.245 248 I C 2.410 178.521 176.117 -0.011 0.000 1.059 248 I CA 1.775 63.066 61.300 -0.016 0.000 1.320 248 I CB -0.449 37.532 38.000 -0.031 0.000 1.021 248 I HN 0.116 nan 8.210 nan 0.000 0.415 249 D N 0.765 121.160 120.400 -0.008 0.000 2.088 249 D HA -0.148 4.493 4.640 0.002 0.000 0.191 249 D C 2.254 178.554 176.300 0.001 0.000 0.992 249 D CA 2.217 56.214 54.000 -0.005 0.000 0.831 249 D CB -0.288 40.509 40.800 -0.004 0.000 0.973 249 D HN 0.288 nan 8.370 nan 0.000 0.447 250 T N 0.926 115.484 114.554 0.006 0.000 2.803 250 T HA -0.165 4.186 4.350 0.002 0.000 0.269 250 T C 1.851 176.556 174.700 0.007 0.000 1.052 250 T CA 0.620 62.727 62.100 0.011 0.000 1.136 250 T CB -0.293 68.585 68.868 0.017 0.000 0.864 250 T HN 0.031 nan 8.240 nan 0.000 0.467 251 L N 1.175 122.401 121.223 0.005 0.000 1.955 251 L HA -0.093 4.248 4.340 0.002 0.000 0.213 251 L C 2.661 179.530 176.870 -0.001 0.000 1.072 251 L CA 1.870 56.712 54.840 0.002 0.000 0.755 251 L CB -1.119 40.940 42.059 -0.000 0.000 0.888 251 L HN 0.205 nan 8.230 nan 0.000 0.432 252 Q N -0.874 118.924 119.800 -0.004 0.000 2.077 252 Q HA -0.265 4.076 4.340 0.002 0.000 0.206 252 Q C 2.218 178.217 176.000 -0.002 0.000 0.989 252 Q CA 2.045 57.846 55.803 -0.005 0.000 0.853 252 Q CB -0.054 28.680 28.738 -0.007 0.000 0.907 252 Q HN 0.382 nan 8.270 nan 0.000 0.418 253 K N 0.477 120.877 120.400 0.000 0.000 2.089 253 K HA -0.236 4.085 4.320 0.002 0.000 0.210 253 K C 1.967 178.568 176.600 0.002 0.000 1.048 253 K CA 2.083 58.371 56.287 0.003 0.000 0.926 253 K CB -0.194 32.311 32.500 0.009 0.000 0.714 253 K HN 0.409 nan 8.250 nan 0.000 0.448 254 K N -0.053 120.348 120.400 0.000 0.000 2.323 254 K HA 0.078 4.399 4.320 0.002 0.000 0.197 254 K C 1.849 178.447 176.600 -0.003 0.000 1.043 254 K CA 0.324 56.610 56.287 -0.003 0.000 0.997 254 K CB 0.044 32.542 32.500 -0.004 0.000 0.807 254 K HN -0.214 nan 8.250 nan 0.000 0.497 255 V N 1.837 121.750 119.914 -0.002 0.000 2.490 255 V HA -0.227 3.894 4.120 0.002 0.000 0.250 255 V C 2.559 178.651 176.094 -0.003 0.000 1.061 255 V CA 2.043 64.341 62.300 -0.003 0.000 1.064 255 V CB -0.454 31.366 31.823 -0.004 0.000 0.670 255 V HN 0.556 nan 8.190 nan 0.000 0.461 256 A N 0.482 123.300 122.820 -0.003 0.000 1.898 256 A HA -0.131 4.190 4.320 0.002 0.000 0.214 256 A C 2.478 180.061 177.584 -0.003 0.000 1.183 256 A CA 1.589 53.624 52.037 -0.002 0.000 0.622 256 A CB -0.699 18.300 19.000 -0.002 0.000 0.824 256 A HN 0.652 nan 8.150 nan 0.000 0.444 257 S N 0.264 115.962 115.700 -0.003 0.000 2.537 257 S HA -0.102 4.370 4.470 0.002 0.000 0.240 257 S C 1.597 176.194 174.600 -0.005 0.000 0.981 257 S CA 1.333 59.530 58.200 -0.004 0.000 0.948 257 S CB -0.895 62.301 63.200 -0.007 0.000 0.759 257 S HN 0.566 nan 8.310 nan 0.000 0.531 258 I N -0.446 120.121 120.570 -0.005 0.000 2.512 258 I HA 0.170 4.341 4.170 0.002 0.000 0.247 258 I C 2.333 178.449 176.117 -0.003 0.000 1.094 258 I CA 0.250 61.547 61.300 -0.004 0.000 1.427 258 I CB -0.726 37.272 38.000 -0.004 0.000 1.149 258 I HN 0.184 nan 8.210 nan 0.000 0.438 259 L N 0.940 122.161 121.223 -0.003 0.000 2.051 259 L HA -0.235 4.106 4.340 0.002 0.000 0.214 259 L C 2.448 179.317 176.870 -0.002 0.000 1.076 259 L CA 1.752 56.591 54.840 -0.002 0.000 0.758 259 L CB -0.353 41.704 42.059 -0.002 0.000 0.890 259 L HN 0.320 nan 8.230 nan 0.000 0.433 260 L N -0.687 120.535 121.223 -0.002 0.000 2.056 260 L HA -0.065 4.276 4.340 0.002 0.000 0.207 260 L C 2.356 179.225 176.870 -0.002 0.000 1.078 260 L CA 1.999 56.838 54.840 -0.002 0.000 0.749 260 L CB -0.727 41.331 42.059 -0.001 0.000 0.901 260 L HN 0.209 nan 8.230 nan 0.000 0.433 261 A N -1.141 121.677 122.820 -0.003 0.000 2.167 261 A HA -0.024 4.297 4.320 0.002 0.000 0.214 261 A C 2.067 179.650 177.584 -0.003 0.000 1.151 261 A CA 1.153 53.188 52.037 -0.003 0.000 0.735 261 A CB -0.708 18.289 19.000 -0.005 0.000 0.802 261 A HN 0.484 nan 8.150 nan 0.000 0.467 262 L N -0.698 120.523 121.223 -0.002 0.000 2.179 262 L HA 0.025 4.366 4.340 0.002 0.000 0.208 262 L C 1.965 178.834 176.870 -0.001 0.000 1.096 262 L CA 2.396 57.235 54.840 -0.002 0.000 0.779 262 L CB -0.702 41.356 42.059 -0.002 0.000 0.922 262 L HN 0.235 nan 8.230 nan 0.000 0.443 263 T N -0.605 113.948 114.554 -0.001 0.000 3.163 263 T HA -0.068 4.283 4.350 0.002 0.000 0.260 263 T C 1.675 176.374 174.700 -0.001 0.000 1.156 263 T CA 0.537 62.636 62.100 -0.001 0.000 1.072 263 T CB -0.082 68.786 68.868 -0.001 0.000 0.937 263 T HN 0.326 nan 8.240 nan 0.000 0.528 264 Q N 0.085 119.885 119.800 -0.001 0.000 2.302 264 Q HA 0.197 4.538 4.340 0.002 0.000 0.202 264 Q C 1.960 177.959 176.000 -0.001 0.000 0.936 264 Q CA 0.637 56.439 55.803 -0.001 0.000 0.886 264 Q CB -0.067 28.670 28.738 -0.001 0.000 0.986 264 Q HN 0.416 nan 8.270 nan 0.000 0.487 265 M N 0.638 120.237 119.600 -0.001 0.000 2.132 265 M HA -0.125 4.356 4.480 0.002 0.000 0.263 265 M C 0.832 177.132 176.300 -0.001 0.000 1.065 265 M CA 1.366 56.666 55.300 -0.001 0.000 1.122 265 M CB -0.344 32.255 32.600 -0.001 0.000 1.365 265 M HN -0.031 nan 8.290 nan 0.000 0.411 266 D N -0.466 119.934 120.400 -0.001 0.000 2.389 266 D HA -0.121 4.520 4.640 0.002 0.000 0.250 266 D C 1.660 177.960 176.300 -0.000 0.000 1.136 266 D CA 0.295 54.294 54.000 -0.000 0.000 0.945 266 D CB -0.021 40.779 40.800 -0.000 0.000 0.890 266 D HN 0.344 nan 8.370 nan 0.000 0.525 267 Q N 0.136 119.936 119.800 -0.000 0.000 1.984 267 Q HA 0.045 4.386 4.340 0.002 0.000 0.196 267 Q C 0.125 176.125 176.000 -0.000 0.000 0.975 267 Q CA 1.161 56.964 55.803 -0.000 0.000 0.827 267 Q CB 0.512 29.250 28.738 0.000 0.000 0.894 267 Q HN 0.072 nan 8.270 nan 0.000 0.438 268 D N 0.000 120.400 120.400 -0.000 0.000 6.856 268 D HA 0.000 4.641 4.640 0.002 0.000 0.175 268 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 268 D CB 0.000 40.800 40.800 0.000 0.000 0.688 268 D HN 0.000 nan 8.370 nan 0.000 0.683