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 2pow_1_A DATA FIRST_RESID 4 DATA SEQUENCE HWGYGKHNGP EHWHKDFPIA KGERQSPVDI DTHTAKYDPS LKPLSVSYDQ DATA SEQUENCE ATSLRILNNG HAFNVEFDDS QDKAVLKGGP LDGTYRLIQF HFHWGSLDGQ DATA SEQUENCE GSEHTVDKKK YAAELHLVHW NTXKYGDFGK AVQQPDGLAV LGIFLKVGSA DATA SEQUENCE KPGLQKVVDV LDSIKTKGKS ADFTNFDPRG LLPESLDYWT YPGSLTTPPL DATA SEQUENCE LECVTWIVLK EPISVSSEQV LKFRKLNFNG EGEPEELMVD NWRPAQPLKN DATA SEQUENCE RQIKASFK 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 4 H HA 0.000 nan 4.556 nan 0.000 0.296 4 H C 0.000 175.304 175.328 -0.039 0.000 0.993 4 H CA 0.000 56.018 56.048 -0.050 0.000 1.023 4 H CB 0.000 29.667 29.762 -0.158 0.000 1.292 5 W N 3.681 124.729 121.300 -0.420 0.000 2.137 5 W HA 0.510 5.166 4.660 -0.006 0.000 0.344 5 W C -0.489 176.012 176.519 -0.030 0.000 1.286 5 W CA 0.366 57.596 57.345 -0.193 0.000 1.240 5 W CB -0.021 29.155 29.460 -0.473 0.000 1.141 5 W HN 0.727 nan 8.180 nan 0.000 0.579 6 G N 1.322 110.299 108.800 0.295 0.000 2.694 6 G HA2 0.399 4.331 3.960 -0.047 0.000 0.246 6 G HA3 0.399 4.331 3.960 -0.047 0.000 0.246 6 G C -1.792 173.117 174.900 0.014 0.000 1.205 6 G CA -0.721 44.362 45.100 -0.029 0.000 0.891 6 G HN 0.472 nan 8.290 nan 0.000 0.515 7 Y N 0.747 121.066 120.300 0.031 0.000 2.707 7 Y HA 0.463 4.978 4.550 -0.059 0.000 0.249 7 Y C 1.442 177.291 175.900 -0.085 0.000 1.166 7 Y CA -0.206 57.898 58.100 0.006 0.000 1.184 7 Y CB 1.064 39.524 38.460 0.001 0.000 1.240 7 Y HN 0.654 nan 8.280 nan 0.000 0.547 8 G N 0.481 109.292 108.800 0.019 0.000 2.557 8 G HA2 0.150 4.082 3.960 -0.047 0.000 0.292 8 G HA3 0.150 4.082 3.960 -0.047 0.000 0.292 8 G C 0.783 175.681 174.900 -0.004 0.000 1.237 8 G CA -0.556 44.552 45.100 0.014 0.000 0.978 8 G HN 0.143 nan 8.290 nan 0.000 0.498 9 K N -0.704 119.687 120.400 -0.014 0.000 2.147 9 K HA -0.126 4.166 4.320 -0.047 0.000 0.205 9 K C 1.477 177.923 176.600 -0.257 0.000 1.049 9 K CA 1.497 57.704 56.287 -0.134 0.000 0.936 9 K CB -0.118 32.263 32.500 -0.199 0.000 0.722 9 K HN 0.600 nan 8.250 nan 0.000 0.446 10 H N 0.405 119.423 119.070 -0.087 0.000 2.586 10 H HA 0.072 4.598 4.556 -0.049 0.000 0.273 10 H C 0.744 175.686 175.328 -0.642 0.000 0.997 10 H CA 0.597 56.437 56.048 -0.348 0.000 1.177 10 H CB 0.241 29.884 29.762 -0.198 0.000 1.471 10 H HN 0.424 nan 8.280 nan 0.000 0.538 11 N N -0.721 117.862 118.700 -0.196 0.000 2.167 11 N HA 0.097 4.809 4.740 -0.047 0.000 0.234 11 N C 0.740 176.353 175.510 0.171 0.000 1.312 11 N CA 0.228 53.255 53.050 -0.039 0.000 0.861 11 N CB -0.067 38.442 38.487 0.037 0.000 1.217 11 N HN 0.146 nan 8.380 nan 0.000 0.504 12 G N 1.385 110.221 108.800 0.061 0.000 2.570 12 G HA2 0.279 4.211 3.960 -0.047 0.000 0.276 12 G HA3 0.279 4.211 3.960 -0.047 0.000 0.276 12 G C -1.441 173.008 174.900 -0.753 0.000 1.346 12 G CA -1.026 43.980 45.100 -0.157 0.000 1.034 12 G HN -0.069 nan 8.290 nan 0.000 0.512 13 P HA -0.144 nan 4.420 nan 0.000 0.218 13 P C 1.508 178.317 177.300 -0.819 0.000 1.152 13 P CA 1.249 63.289 63.100 -1.767 0.000 0.857 13 P CB 0.223 31.267 31.700 -1.093 0.000 0.787 14 E N -2.160 117.755 120.200 -0.474 0.000 2.478 14 E HA -0.122 4.200 4.350 -0.047 0.000 0.198 14 E C 1.576 178.059 176.600 -0.196 0.000 1.046 14 E CA 0.866 57.090 56.400 -0.294 0.000 0.870 14 E CB -0.635 28.880 29.700 -0.308 0.000 0.818 14 E HN 0.548 nan 8.360 nan 0.000 0.527 15 H N -1.921 117.099 119.070 -0.084 0.000 2.639 15 H HA 0.019 4.548 4.556 -0.045 0.000 0.267 15 H C 1.284 176.704 175.328 0.154 0.000 0.958 15 H CA 0.021 56.099 56.048 0.051 0.000 1.221 15 H CB 0.154 29.943 29.762 0.046 0.000 1.446 15 H HN 0.194 nan 8.280 nan 0.000 0.512 16 W N 2.076 123.460 121.300 0.140 0.000 2.313 16 W HA -0.193 4.439 4.660 -0.047 0.000 0.293 16 W C 2.441 179.030 176.519 0.116 0.000 1.216 16 W CA 1.544 58.960 57.345 0.117 0.000 1.223 16 W CB -1.377 28.090 29.460 0.010 0.000 1.138 16 W HN 0.592 nan 8.180 nan 0.000 0.535 17 H N -0.766 118.461 119.070 0.262 0.000 2.457 17 H HA -0.051 4.478 4.556 -0.046 0.000 0.297 17 H C 1.867 177.247 175.328 0.086 0.000 1.092 17 H CA 1.921 58.060 56.048 0.152 0.000 1.309 17 H CB -0.621 29.183 29.762 0.071 0.000 1.382 17 H HN 0.047 nan 8.280 nan 0.000 0.535 18 K N 0.090 120.144 120.400 -0.577 0.000 2.057 18 K HA -0.109 4.183 4.320 -0.047 0.000 0.206 18 K C 1.320 177.769 176.600 -0.252 0.000 1.050 18 K CA 1.509 57.549 56.287 -0.412 0.000 0.935 18 K CB 0.126 32.420 32.500 -0.343 0.000 0.715 18 K HN 0.399 nan 8.250 nan 0.000 0.439 19 D N -0.776 119.451 120.400 -0.288 0.000 2.327 19 D HA 0.023 4.635 4.640 -0.047 0.000 0.205 19 D C -0.317 175.418 176.300 -0.942 0.000 0.989 19 D CA 0.733 54.361 54.000 -0.621 0.000 0.873 19 D CB 0.439 40.750 40.800 -0.816 0.000 0.955 19 D HN 0.028 nan 8.370 nan 0.000 0.515 20 F N -0.112 119.802 119.950 -0.061 0.000 2.686 20 F HA 0.309 4.807 4.527 -0.049 0.000 0.365 20 F C -1.855 173.951 175.800 0.010 0.000 1.196 20 F CA -2.055 55.912 58.000 -0.055 0.000 1.198 20 F CB 1.879 40.804 39.000 -0.124 0.000 1.454 20 F HN -0.254 nan 8.300 nan 0.000 0.539 21 P HA -0.220 nan 4.420 nan 0.000 0.217 21 P C 1.976 179.350 177.300 0.123 0.000 1.148 21 P CA 1.120 64.287 63.100 0.112 0.000 0.828 21 P CB 0.326 32.059 31.700 0.055 0.000 0.783 22 I N -0.504 120.137 120.570 0.120 0.000 2.850 22 I HA -0.161 3.981 4.170 -0.047 0.000 0.266 22 I C 1.855 178.034 176.117 0.103 0.000 1.257 22 I CA 0.476 61.832 61.300 0.094 0.000 1.465 22 I CB -0.992 37.054 38.000 0.076 0.000 1.091 22 I HN -0.150 nan 8.210 nan 0.000 0.467 23 A N -0.202 122.707 122.820 0.149 0.000 2.024 23 A HA -0.202 4.090 4.320 -0.047 0.000 0.220 23 A C 2.062 179.706 177.584 0.101 0.000 1.164 23 A CA 1.488 53.619 52.037 0.156 0.000 0.643 23 A CB -0.471 18.682 19.000 0.255 0.000 0.806 23 A HN 0.499 nan 8.150 nan 0.000 0.451 24 K N -0.111 120.338 120.400 0.081 0.000 2.498 24 K HA 0.242 4.534 4.320 -0.047 0.000 0.207 24 K C 0.933 177.553 176.600 0.033 0.000 1.033 24 K CA 0.066 56.372 56.287 0.031 0.000 1.138 24 K CB 0.542 33.043 32.500 0.001 0.000 0.860 24 K HN 0.394 nan 8.250 nan 0.000 0.490 25 G N 0.912 109.742 108.800 0.050 0.000 2.583 25 G HA2 -0.053 3.879 3.960 -0.047 0.000 0.275 25 G HA3 -0.053 3.879 3.960 -0.047 0.000 0.275 25 G C 0.547 175.473 174.900 0.044 0.000 1.342 25 G CA -0.312 44.816 45.100 0.047 0.000 1.030 25 G HN 0.113 nan 8.290 nan 0.000 0.520 26 E N -0.568 119.661 120.200 0.047 0.000 2.442 26 E HA -0.005 4.317 4.350 -0.047 0.000 0.195 26 E C 1.203 177.846 176.600 0.071 0.000 1.030 26 E CA 0.312 56.741 56.400 0.049 0.000 0.869 26 E CB 0.298 30.023 29.700 0.043 0.000 0.857 26 E HN 0.642 nan 8.360 nan 0.000 0.505 27 R N 0.425 120.979 120.500 0.090 0.000 2.638 27 R HA 0.272 4.584 4.340 -0.047 0.000 0.269 27 R C -0.136 176.262 176.300 0.163 0.000 1.393 27 R CA -0.410 55.772 56.100 0.136 0.000 1.531 27 R CB 0.335 30.718 30.300 0.139 0.000 1.327 27 R HN -0.232 nan 8.270 nan 0.000 0.709 28 Q N 0.892 120.771 119.800 0.132 0.000 2.260 28 Q HA 0.418 4.731 4.340 -0.047 0.000 0.242 28 Q C -0.428 175.660 176.000 0.146 0.000 0.932 28 Q CA -0.155 55.725 55.803 0.128 0.000 0.891 28 Q CB 2.113 30.900 28.738 0.083 0.000 1.222 28 Q HN 0.362 nan 8.270 nan 0.000 0.453 29 S N 1.884 117.661 115.700 0.128 0.000 2.599 29 S HA 0.647 5.089 4.470 -0.047 0.000 0.294 29 S C -2.365 172.193 174.600 -0.071 0.000 1.094 29 S CA -1.113 57.095 58.200 0.014 0.000 0.931 29 S CB 2.153 65.346 63.200 -0.011 0.000 1.093 29 S HN 0.448 nan 8.310 nan 0.000 0.488 30 P HA 0.505 nan 4.420 nan 0.000 0.293 30 P C -0.945 176.174 177.300 -0.302 0.000 1.304 30 P CA -0.414 62.324 63.100 -0.603 0.000 0.767 30 P CB 0.579 31.744 31.700 -0.891 0.000 1.247 31 V N -4.459 115.278 119.914 -0.294 0.000 3.159 31 V HA 0.558 4.650 4.120 -0.047 0.000 0.308 31 V C -0.930 175.089 176.094 -0.125 0.000 1.190 31 V CA -1.093 61.085 62.300 -0.203 0.000 1.037 31 V CB 1.463 33.072 31.823 -0.357 0.000 1.060 31 V HN 0.452 nan 8.190 nan 0.000 0.437 32 D N 0.807 121.132 120.400 -0.125 0.000 2.256 32 D HA 0.460 5.072 4.640 -0.047 0.000 0.250 32 D C -0.397 175.800 176.300 -0.171 0.000 1.093 32 D CA -0.198 53.740 54.000 -0.103 0.000 0.882 32 D CB 1.041 41.787 40.800 -0.089 0.000 1.185 32 D HN 0.660 nan 8.370 nan 0.000 0.437 33 I N 3.390 123.836 120.570 -0.207 0.000 2.287 33 I HA 0.115 4.257 4.170 -0.047 0.000 0.290 33 I C -0.043 175.856 176.117 -0.363 0.000 1.069 33 I CA -0.583 60.490 61.300 -0.377 0.000 1.237 33 I CB 0.902 38.516 38.000 -0.643 0.000 1.418 33 I HN 0.372 nan 8.210 nan 0.000 0.481 34 D N 5.348 125.593 120.400 -0.258 0.000 2.374 34 D HA 0.004 4.616 4.640 -0.047 0.000 0.240 34 D C 1.526 177.712 176.300 -0.191 0.000 1.229 34 D CA -0.172 53.729 54.000 -0.164 0.000 0.895 34 D CB 1.100 41.852 40.800 -0.080 0.000 1.046 34 D HN 0.654 nan 8.370 nan 0.000 0.498 35 T N 1.248 115.657 114.554 -0.242 0.000 2.897 35 T HA -0.201 4.122 4.350 -0.047 0.000 0.271 35 T C 1.382 175.980 174.700 -0.170 0.000 1.084 35 T CA 1.066 63.056 62.100 -0.184 0.000 1.123 35 T CB -0.247 68.539 68.868 -0.137 0.000 0.865 35 T HN 0.469 nan 8.240 nan 0.000 0.496 36 H N 0.351 119.436 119.070 0.024 0.000 2.544 36 H HA 0.199 4.727 4.556 -0.046 0.000 0.269 36 H C 1.862 177.197 175.328 0.013 0.000 0.970 36 H CA 1.294 57.359 56.048 0.028 0.000 1.219 36 H CB 0.107 29.878 29.762 0.016 0.000 1.421 36 H HN 0.453 nan 8.280 nan 0.000 0.555 37 T N 0.105 114.706 114.554 0.080 0.000 3.037 37 T HA 0.251 4.573 4.350 -0.047 0.000 0.251 37 T C 1.103 175.816 174.700 0.021 0.000 1.079 37 T CA 0.177 62.301 62.100 0.041 0.000 1.067 37 T CB 0.162 69.037 68.868 0.012 0.000 0.948 37 T HN 0.288 nan 8.240 nan 0.000 0.496 38 A N 2.100 124.925 122.820 0.008 0.000 2.477 38 A HA 0.406 4.698 4.320 -0.047 0.000 0.246 38 A C 0.263 177.874 177.584 0.045 0.000 1.078 38 A CA -0.017 52.040 52.037 0.033 0.000 0.770 38 A CB 0.120 19.165 19.000 0.076 0.000 1.011 38 A HN 0.300 nan 8.150 nan 0.000 0.494 39 K N 2.275 122.697 120.400 0.037 0.000 2.206 39 K HA 0.339 4.631 4.320 -0.047 0.000 0.264 39 K C -0.924 175.672 176.600 -0.006 0.000 0.967 39 K CA -0.579 55.724 56.287 0.027 0.000 0.844 39 K CB 0.792 33.306 32.500 0.023 0.000 1.099 39 K HN 0.707 nan 8.250 nan 0.000 0.441 40 Y N 3.100 123.335 120.300 -0.108 0.000 2.526 40 Y HA 0.018 4.540 4.550 -0.047 0.000 0.330 40 Y C -0.457 175.390 175.900 -0.089 0.000 1.156 40 Y CA 0.343 58.349 58.100 -0.157 0.000 1.419 40 Y CB 0.696 39.062 38.460 -0.156 0.000 1.250 40 Y HN 0.553 nan 8.280 nan 0.000 0.540 41 D N 8.652 128.505 120.400 -0.912 0.000 2.440 41 D HA 0.256 4.868 4.640 -0.047 0.000 0.239 41 D C -2.076 173.710 176.300 -0.858 0.000 1.084 41 D CA -2.525 51.087 54.000 -0.647 0.000 0.843 41 D CB 1.864 42.481 40.800 -0.305 0.000 1.097 41 D HN 0.395 nan 8.370 nan 0.000 0.531 42 P HA -0.070 nan 4.420 nan 0.000 0.229 42 P C 0.962 178.183 177.300 -0.133 0.000 1.160 42 P CA 0.409 63.351 63.100 -0.263 0.000 0.777 42 P CB 0.263 31.970 31.700 0.011 0.000 0.814 43 S N -0.687 114.934 115.700 -0.131 0.000 2.522 43 S HA 0.013 4.455 4.470 -0.047 0.000 0.227 43 S C 1.010 175.577 174.600 -0.055 0.000 0.986 43 S CA -0.099 58.062 58.200 -0.066 0.000 0.929 43 S CB -1.188 61.983 63.200 -0.048 0.000 0.769 43 S HN 0.063 nan 8.310 nan 0.000 0.529 44 L N 2.447 123.616 121.223 -0.089 0.000 2.410 44 L HA 0.258 4.570 4.340 -0.047 0.000 0.273 44 L C 0.468 177.340 176.870 0.003 0.000 1.144 44 L CA -0.201 54.623 54.840 -0.027 0.000 0.863 44 L CB 0.520 42.557 42.059 -0.038 0.000 1.140 44 L HN 0.164 nan 8.230 nan 0.000 0.463 45 K N 4.099 124.514 120.400 0.026 0.000 2.107 45 K HA 0.360 4.652 4.320 -0.047 0.000 0.251 45 K C -2.286 174.345 176.600 0.051 0.000 1.012 45 K CA -1.728 54.574 56.287 0.024 0.000 0.920 45 K CB 0.191 32.696 32.500 0.008 0.000 1.033 45 K HN 0.270 nan 8.250 nan 0.000 0.478 46 P HA -0.050 nan 4.420 nan 0.000 0.266 46 P C -0.895 176.420 177.300 0.026 0.000 1.195 46 P CA -0.217 62.910 63.100 0.044 0.000 0.768 46 P CB 0.371 32.081 31.700 0.016 0.000 0.838 47 L N 3.077 124.329 121.223 0.048 0.000 2.349 47 L HA 0.376 4.688 4.340 -0.047 0.000 0.275 47 L C 0.135 176.948 176.870 -0.096 0.000 1.115 47 L CA 0.495 55.301 54.840 -0.056 0.000 0.820 47 L CB 0.606 42.621 42.059 -0.073 0.000 1.135 47 L HN 0.221 nan 8.230 nan 0.000 0.445 48 S N 4.348 119.961 115.700 -0.145 0.000 2.640 48 S HA 0.605 5.048 4.470 -0.047 0.000 0.320 48 S C -1.083 173.383 174.600 -0.223 0.000 1.097 48 S CA -0.657 57.454 58.200 -0.149 0.000 1.092 48 S CB 0.637 63.771 63.200 -0.110 0.000 0.988 48 S HN 0.396 nan 8.310 nan 0.000 0.470 49 V N 5.200 124.949 119.914 -0.274 0.000 2.311 49 V HA 0.433 4.525 4.120 -0.047 0.000 0.275 49 V C -0.116 175.733 176.094 -0.408 0.000 1.022 49 V CA -0.576 61.447 62.300 -0.463 0.000 0.830 49 V CB 1.142 32.617 31.823 -0.580 0.000 1.012 49 V HN 0.862 nan 8.190 nan 0.000 0.452 50 S N 4.741 120.264 115.700 -0.294 0.000 2.505 50 S HA 0.451 4.893 4.470 -0.047 0.000 0.280 50 S C 0.169 174.819 174.600 0.083 0.000 1.197 50 S CA -0.438 57.697 58.200 -0.108 0.000 1.138 50 S CB 0.042 63.214 63.200 -0.047 0.000 1.010 50 S HN 0.743 nan 8.310 nan 0.000 0.480 51 Y N 1.128 121.407 120.300 -0.035 0.000 2.507 51 Y HA 0.018 4.542 4.550 -0.044 0.000 0.254 51 Y C 1.985 177.877 175.900 -0.014 0.000 1.171 51 Y CA -0.635 57.446 58.100 -0.032 0.000 1.238 51 Y CB 0.358 38.792 38.460 -0.044 0.000 1.148 51 Y HN 0.581 nan 8.280 nan 0.000 0.525 52 D N 0.148 120.625 120.400 0.128 0.000 2.182 52 D HA -0.206 4.407 4.640 -0.047 0.000 0.201 52 D C 1.044 177.385 176.300 0.068 0.000 0.986 52 D CA 1.225 55.269 54.000 0.073 0.000 0.847 52 D CB -0.055 40.768 40.800 0.038 0.000 0.942 52 D HN 0.308 nan 8.370 nan 0.000 0.467 53 Q N 0.260 120.106 119.800 0.077 0.000 2.204 53 Q HA 0.372 4.684 4.340 -0.047 0.000 0.209 53 Q C 0.190 176.246 176.000 0.092 0.000 0.861 53 Q CA -0.218 55.626 55.803 0.069 0.000 0.971 53 Q CB 0.798 29.569 28.738 0.055 0.000 1.095 53 Q HN 0.349 nan 8.270 nan 0.000 0.486 54 A N 1.156 124.040 122.820 0.108 0.000 2.540 54 A HA 0.250 4.542 4.320 -0.047 0.000 0.239 54 A C 0.057 177.788 177.584 0.245 0.000 1.061 54 A CA 0.517 52.645 52.037 0.151 0.000 0.758 54 A CB 0.212 19.253 19.000 0.068 0.000 0.991 54 A HN 0.095 nan 8.150 nan 0.000 0.502 55 T N 2.673 117.428 114.554 0.335 0.000 2.977 55 T HA 0.431 4.753 4.350 -0.047 0.000 0.346 55 T C 0.240 175.047 174.700 0.178 0.000 1.140 55 T CA -0.088 62.144 62.100 0.221 0.000 1.040 55 T CB 0.438 69.387 68.868 0.136 0.000 1.046 55 T HN 0.919 nan 8.240 nan 0.000 0.494 56 S N 3.133 118.809 115.700 -0.040 0.000 2.592 56 S HA 0.518 4.961 4.470 -0.047 0.000 0.271 56 S C 0.864 175.330 174.600 -0.222 0.000 1.326 56 S CA -0.795 57.097 58.200 -0.513 0.000 1.024 56 S CB 0.919 63.846 63.200 -0.455 0.000 0.921 56 S HN 0.573 nan 8.310 nan 0.000 0.527 57 L N 0.361 121.449 121.223 -0.227 0.000 2.588 57 L HA 0.403 4.715 4.340 -0.047 0.000 0.194 57 L C 0.627 177.467 176.870 -0.051 0.000 1.070 57 L CA -0.175 54.608 54.840 -0.095 0.000 0.852 57 L CB -0.015 42.005 42.059 -0.065 0.000 1.199 57 L HN 0.838 nan 8.230 nan 0.000 0.486 58 R N -0.613 119.848 120.500 -0.065 0.000 2.728 58 R HA 0.562 4.874 4.340 -0.047 0.000 0.274 58 R C -1.440 174.793 176.300 -0.111 0.000 1.030 58 R CA -0.623 55.463 56.100 -0.023 0.000 0.876 58 R CB 1.560 31.834 30.300 -0.043 0.000 1.259 58 R HN -0.021 nan 8.270 nan 0.000 0.468 59 I N 1.357 121.825 120.570 -0.171 0.000 2.474 59 I HA 0.611 4.753 4.170 -0.047 0.000 0.294 59 I C -1.589 174.408 176.117 -0.201 0.000 1.005 59 I CA -1.488 59.627 61.300 -0.308 0.000 1.113 59 I CB 1.805 39.414 38.000 -0.653 0.000 1.289 59 I HN 0.690 nan 8.210 nan 0.000 0.436 60 L N 8.015 129.156 121.223 -0.136 0.000 2.408 60 L HA 0.527 4.839 4.340 -0.047 0.000 0.268 60 L C -1.203 175.641 176.870 -0.044 0.000 0.986 60 L CA -0.313 54.471 54.840 -0.093 0.000 0.820 60 L CB 1.755 43.766 42.059 -0.080 0.000 1.303 60 L HN 0.595 nan 8.230 nan 0.000 0.411 61 N N 2.651 121.318 118.700 -0.055 0.000 2.420 61 N HA 0.152 4.865 4.740 -0.047 0.000 0.249 61 N C -0.308 175.164 175.510 -0.064 0.000 1.033 61 N CA -0.221 52.815 53.050 -0.023 0.000 0.944 61 N CB 0.749 39.214 38.487 -0.036 0.000 1.113 61 N HN 0.801 nan 8.380 nan 0.000 0.502 62 N N 2.959 121.584 118.700 -0.126 0.000 2.268 62 N HA 0.172 4.884 4.740 -0.047 0.000 0.204 62 N C 1.059 176.460 175.510 -0.183 0.000 1.124 62 N CA 0.249 53.191 53.050 -0.179 0.000 0.838 62 N CB 0.219 38.557 38.487 -0.249 0.000 0.994 62 N HN 0.656 nan 8.380 nan 0.000 0.489 63 G N 0.468 109.214 108.800 -0.089 0.000 2.217 63 G HA2 -0.332 3.600 3.960 -0.047 0.000 0.246 63 G HA3 -0.332 3.600 3.960 -0.047 0.000 0.246 63 G C 0.685 175.719 174.900 0.224 0.000 0.990 63 G CA 0.530 45.644 45.100 0.024 0.000 0.627 63 G HN 0.725 nan 8.290 nan 0.000 0.522 64 H N -1.449 117.749 119.070 0.213 0.000 3.643 64 H HA 0.717 5.257 4.556 -0.025 0.000 0.256 64 H C 0.779 176.286 175.328 0.299 0.000 1.107 64 H CA 0.943 57.231 56.048 0.399 0.000 1.175 64 H CB 0.299 30.238 29.762 0.296 0.000 1.519 64 H HN 1.458 nan 8.280 nan 0.000 0.565 65 A N 1.111 123.881 122.820 -0.085 0.000 2.573 65 A HA 0.510 4.802 4.320 -0.047 0.000 0.310 65 A C -2.032 175.582 177.584 0.050 0.000 1.142 65 A CA -0.471 51.569 52.037 0.006 0.000 0.620 65 A CB 0.562 19.543 19.000 -0.032 0.000 1.382 65 A HN 0.251 nan 8.150 nan 0.000 0.545 66 F N -0.055 119.950 119.950 0.092 0.000 2.556 66 F HA 0.823 5.308 4.527 -0.069 0.000 0.314 66 F C -0.916 174.873 175.800 -0.018 0.000 1.106 66 F CA -1.285 56.692 58.000 -0.039 0.000 0.911 66 F CB 1.431 40.360 39.000 -0.117 0.000 1.190 66 F HN 0.282 nan 8.300 nan 0.000 0.448 67 N N 2.271 121.012 118.700 0.067 0.000 2.400 67 N HA 0.469 5.181 4.740 -0.047 0.000 0.288 67 N C -1.302 174.120 175.510 -0.146 0.000 1.024 67 N CA -0.611 52.416 53.050 -0.037 0.000 0.894 67 N CB 2.506 40.962 38.487 -0.051 0.000 1.173 67 N HN 0.548 nan 8.380 nan 0.000 0.487 68 V N 2.489 122.170 119.914 -0.389 0.000 2.333 68 V HA 0.209 4.301 4.120 -0.047 0.000 0.274 68 V C 0.276 176.135 176.094 -0.391 0.000 1.028 68 V CA -0.589 61.361 62.300 -0.583 0.000 0.851 68 V CB 0.492 31.573 31.823 -1.236 0.000 1.000 68 V HN 0.533 nan 8.190 nan 0.000 0.456 69 E N 4.223 124.255 120.200 -0.280 0.000 2.277 69 E HA 0.622 4.944 4.350 -0.047 0.000 0.274 69 E C -1.242 175.198 176.600 -0.267 0.000 1.022 69 E CA -0.304 56.016 56.400 -0.132 0.000 0.853 69 E CB 1.503 31.147 29.700 -0.092 0.000 1.086 69 E HN 0.489 nan 8.360 nan 0.000 0.397 70 F N 0.375 120.326 119.950 0.002 0.000 2.579 70 F HA 0.189 4.689 4.527 -0.046 0.000 0.324 70 F C 0.010 175.840 175.800 0.051 0.000 1.058 70 F CA -1.160 56.863 58.000 0.038 0.000 0.944 70 F CB 1.408 40.431 39.000 0.038 0.000 1.245 70 F HN 0.324 nan 8.300 nan 0.000 0.477 71 D N 1.159 121.702 120.400 0.238 0.000 2.336 71 D HA 0.127 4.739 4.640 -0.047 0.000 0.249 71 D C -0.255 176.167 176.300 0.203 0.000 1.213 71 D CA -0.285 53.818 54.000 0.172 0.000 0.870 71 D CB 0.370 41.242 40.800 0.121 0.000 1.076 71 D HN 0.483 nan 8.370 nan 0.000 0.483 72 D N 1.360 121.899 120.400 0.231 0.000 2.643 72 D HA -0.021 4.591 4.640 -0.047 0.000 0.244 72 D C 0.605 177.079 176.300 0.291 0.000 1.257 72 D CA -0.281 53.883 54.000 0.274 0.000 0.831 72 D CB -0.318 40.762 40.800 0.467 0.000 1.043 72 D HN 0.198 nan 8.370 nan 0.000 0.488 73 S N -1.226 114.593 115.700 0.197 0.000 2.593 73 S HA 0.094 4.537 4.470 -0.047 0.000 0.217 73 S C 0.605 175.283 174.600 0.130 0.000 0.966 73 S CA -0.147 58.156 58.200 0.171 0.000 0.914 73 S CB -0.024 63.247 63.200 0.119 0.000 0.776 73 S HN 0.295 nan 8.310 nan 0.000 0.523 74 Q N -0.055 119.808 119.800 0.106 0.000 2.534 74 Q HA 0.334 4.646 4.340 -0.047 0.000 0.290 74 Q C -1.979 174.037 176.000 0.027 0.000 0.991 74 Q CA -0.901 54.938 55.803 0.060 0.000 0.783 74 Q CB 1.103 29.873 28.738 0.053 0.000 1.470 74 Q HN 0.063 nan 8.270 nan 0.000 0.406 75 D N 1.873 122.272 120.400 -0.002 0.000 2.435 75 D HA 0.120 4.732 4.640 -0.047 0.000 0.230 75 D C -0.044 176.256 176.300 0.001 0.000 1.215 75 D CA 0.495 54.478 54.000 -0.029 0.000 0.947 75 D CB 0.725 41.498 40.800 -0.045 0.000 1.048 75 D HN 0.337 nan 8.370 nan 0.000 0.512 76 K N 0.719 121.130 120.400 0.018 0.000 2.494 76 K HA 0.303 4.595 4.320 -0.047 0.000 0.244 76 K C 0.502 177.136 176.600 0.057 0.000 1.137 76 K CA -0.315 55.998 56.287 0.042 0.000 0.872 76 K CB 0.213 32.752 32.500 0.065 0.000 1.456 76 K HN 0.165 nan 8.250 nan 0.000 0.435 77 A N 2.838 125.694 122.820 0.060 0.000 2.350 77 A HA 0.419 4.711 4.320 -0.047 0.000 0.293 77 A C -0.130 177.544 177.584 0.150 0.000 1.231 77 A CA -0.355 51.755 52.037 0.121 0.000 0.883 77 A CB -0.375 18.567 19.000 -0.098 0.000 1.133 77 A HN 0.213 nan 8.150 nan 0.000 0.533 78 V N 1.013 121.034 119.914 0.178 0.000 2.962 78 V HA 0.848 4.940 4.120 -0.047 0.000 0.313 78 V C -0.892 175.217 176.094 0.025 0.000 1.099 78 V CA -1.093 61.267 62.300 0.101 0.000 0.971 78 V CB 1.682 33.504 31.823 -0.002 0.000 1.028 78 V HN 0.826 nan 8.190 nan 0.000 0.430 79 L N 2.803 123.985 121.223 -0.070 0.000 2.341 79 L HA 0.839 5.151 4.340 -0.047 0.000 0.278 79 L C -0.302 176.469 176.870 -0.165 0.000 1.005 79 L CA 0.115 54.795 54.840 -0.267 0.000 0.818 79 L CB 1.353 43.011 42.059 -0.668 0.000 1.259 79 L HN 0.968 nan 8.230 nan 0.000 0.418 80 K N 2.844 123.143 120.400 -0.169 0.000 2.430 80 K HA 0.880 5.172 4.320 -0.047 0.000 0.268 80 K C -0.262 176.260 176.600 -0.130 0.000 1.043 80 K CA -0.669 55.557 56.287 -0.101 0.000 0.899 80 K CB 1.574 34.036 32.500 -0.063 0.000 1.472 80 K HN 0.885 nan 8.250 nan 0.000 0.451 81 G N -0.059 108.690 108.800 -0.085 0.000 2.598 81 G HA2 0.070 4.002 3.960 -0.047 0.000 0.244 81 G HA3 0.070 4.002 3.960 -0.047 0.000 0.244 81 G C 0.523 175.364 174.900 -0.098 0.000 1.302 81 G CA 0.089 45.146 45.100 -0.073 0.000 0.903 81 G HN 1.358 nan 8.290 nan 0.000 0.575 82 G N -0.866 107.908 108.800 -0.043 0.000 2.591 82 G HA2 -0.076 3.856 3.960 -0.047 0.000 0.298 82 G HA3 -0.076 3.856 3.960 -0.047 0.000 0.298 82 G C -0.361 174.542 174.900 0.005 0.000 1.195 82 G CA 1.760 46.861 45.100 0.002 0.000 0.989 82 G HN 1.604 nan 8.290 nan 0.000 0.551 83 P HA 0.276 nan 4.420 nan 0.000 0.261 83 P C 0.653 177.919 177.300 -0.057 0.000 1.268 83 P CA 0.170 63.258 63.100 -0.020 0.000 0.833 83 P CB 0.053 31.753 31.700 -0.000 0.000 1.231 84 L N 0.565 121.724 121.223 -0.106 0.000 2.350 84 L HA 0.358 4.670 4.340 -0.047 0.000 0.275 84 L C 0.184 177.072 176.870 0.031 0.000 1.099 84 L CA -0.254 54.542 54.840 -0.072 0.000 0.808 84 L CB 0.335 42.272 42.059 -0.203 0.000 1.149 84 L HN -0.255 nan 8.230 nan 0.000 0.442 85 D N 2.153 122.621 120.400 0.113 0.000 2.344 85 D HA 0.592 5.204 4.640 -0.047 0.000 0.239 85 D C 0.411 176.761 176.300 0.083 0.000 1.064 85 D CA 0.417 54.460 54.000 0.071 0.000 0.829 85 D CB 1.861 42.689 40.800 0.047 0.000 1.129 85 D HN 0.775 nan 8.370 nan 0.000 0.506 86 G N 1.962 110.775 108.800 0.021 0.000 2.587 86 G HA2 -0.130 3.802 3.960 -0.047 0.000 0.212 86 G HA3 -0.130 3.802 3.960 -0.047 0.000 0.212 86 G C -0.626 174.264 174.900 -0.017 0.000 1.327 86 G CA -0.760 44.312 45.100 -0.047 0.000 0.898 86 G HN 0.476 nan 8.290 nan 0.000 0.551 87 T N 0.617 115.094 114.554 -0.130 0.000 2.807 87 T HA 0.629 4.951 4.350 -0.047 0.000 0.279 87 T C -1.050 173.509 174.700 -0.236 0.000 0.993 87 T CA -0.059 61.980 62.100 -0.101 0.000 0.970 87 T CB 1.320 70.109 68.868 -0.131 0.000 0.950 87 T HN 0.499 nan 8.240 nan 0.000 0.441 88 Y N 1.624 121.816 120.300 -0.180 0.000 2.328 88 Y HA 0.491 5.012 4.550 -0.048 0.000 0.337 88 Y C 0.642 176.428 175.900 -0.190 0.000 0.966 88 Y CA -1.054 56.937 58.100 -0.182 0.000 1.136 88 Y CB 1.409 39.795 38.460 -0.123 0.000 1.170 88 Y HN 0.380 nan 8.280 nan 0.000 0.470 89 R N 3.421 123.727 120.500 -0.325 0.000 2.297 89 R HA 0.373 4.685 4.340 -0.047 0.000 0.308 89 R C -1.026 175.195 176.300 -0.131 0.000 1.029 89 R CA -0.970 54.925 56.100 -0.343 0.000 0.929 89 R CB 0.667 30.501 30.300 -0.777 0.000 1.046 89 R HN 0.698 nan 8.270 nan 0.000 0.461 90 L N 6.064 127.291 121.223 0.008 0.000 2.477 90 L HA 0.092 4.404 4.340 -0.047 0.000 0.272 90 L C 0.436 177.268 176.870 -0.064 0.000 1.157 90 L CA 0.841 55.554 54.840 -0.212 0.000 0.889 90 L CB 0.641 42.438 42.059 -0.436 0.000 1.158 90 L HN 0.874 nan 8.230 nan 0.000 0.473 91 I N 2.743 123.343 120.570 0.050 0.000 3.883 91 I HA 0.184 4.326 4.170 -0.047 0.000 0.305 91 I C -0.232 175.999 176.117 0.191 0.000 1.247 91 I CA 0.116 61.543 61.300 0.212 0.000 1.350 91 I CB 0.248 38.425 38.000 0.295 0.000 1.194 91 I HN 0.909 nan 8.210 nan 0.000 0.441 92 Q N 0.418 120.297 119.800 0.131 0.000 2.829 92 Q HA 0.369 4.681 4.340 -0.047 0.000 0.296 92 Q C -1.332 174.796 176.000 0.214 0.000 0.893 92 Q CA -0.829 55.102 55.803 0.213 0.000 0.772 92 Q CB 1.210 30.000 28.738 0.087 0.000 1.489 92 Q HN 0.149 nan 8.270 nan 0.000 0.420 93 F N -1.102 118.960 119.950 0.187 0.000 2.613 93 F HA 0.934 5.437 4.527 -0.039 0.000 0.310 93 F C -1.016 174.782 175.800 -0.002 0.000 1.085 93 F CA -0.530 57.479 58.000 0.015 0.000 0.945 93 F CB 1.923 40.896 39.000 -0.045 0.000 1.298 93 F HN 0.917 nan 8.300 nan 0.000 0.455 94 H N -0.518 118.637 119.070 0.141 0.000 2.918 94 H HA 0.649 5.180 4.556 -0.042 0.000 0.303 94 H C -2.265 172.905 175.328 -0.264 0.000 1.380 94 H CA -1.132 54.851 56.048 -0.107 0.000 1.134 94 H CB 1.708 31.417 29.762 -0.089 0.000 1.842 94 H HN 0.664 nan 8.280 nan 0.000 0.533 95 F N -0.393 119.548 119.950 -0.015 0.000 2.640 95 F HA 0.508 5.003 4.527 -0.054 0.000 0.324 95 F C 0.028 175.916 175.800 0.147 0.000 1.077 95 F CA -0.683 57.414 58.000 0.162 0.000 0.965 95 F CB 1.922 41.195 39.000 0.455 0.000 1.351 95 F HN 0.416 nan 8.300 nan 0.000 0.487 96 H N 0.059 119.499 119.070 0.617 0.000 2.667 96 H HA 0.356 4.888 4.556 -0.041 0.000 0.353 96 H C -1.540 174.112 175.328 0.539 0.000 1.072 96 H CA -0.898 55.380 56.048 0.384 0.000 1.214 96 H CB 2.107 32.052 29.762 0.305 0.000 1.600 96 H HN 0.814 nan 8.280 nan 0.000 0.527 97 W N 1.734 123.269 121.300 0.392 0.000 3.042 97 W HA 0.699 5.320 4.660 -0.065 0.000 0.342 97 W C -0.738 175.964 176.519 0.304 0.000 1.240 97 W CA -1.303 56.209 57.345 0.280 0.000 1.166 97 W CB 0.512 30.122 29.460 0.251 0.000 1.469 97 W HN 0.677 nan 8.180 nan 0.000 0.579 98 G N -0.267 108.787 108.800 0.424 0.000 2.705 98 G HA2 0.429 4.362 3.960 -0.047 0.000 0.299 98 G HA3 0.429 4.362 3.960 -0.047 0.000 0.299 98 G C 0.186 175.304 174.900 0.364 0.000 1.315 98 G CA -0.414 44.900 45.100 0.358 0.000 1.045 98 G HN 0.912 nan 8.290 nan 0.000 0.517 99 S N -1.577 114.297 115.700 0.289 0.000 2.501 99 S HA 0.316 4.758 4.470 -0.047 0.000 0.220 99 S C 0.626 175.330 174.600 0.173 0.000 0.997 99 S CA 0.028 58.366 58.200 0.230 0.000 0.919 99 S CB -0.254 63.064 63.200 0.197 0.000 0.778 99 S HN 0.302 nan 8.310 nan 0.000 0.523 100 L N 0.735 122.052 121.223 0.157 0.000 2.376 100 L HA 0.496 4.808 4.340 -0.047 0.000 0.258 100 L C -0.118 176.797 176.870 0.076 0.000 1.013 100 L CA -0.928 53.972 54.840 0.100 0.000 0.822 100 L CB 1.608 43.717 42.059 0.084 0.000 1.388 100 L HN -0.190 nan 8.230 nan 0.000 0.413 101 D N 1.275 121.701 120.400 0.043 0.000 2.263 101 D HA -0.096 4.516 4.640 -0.047 0.000 0.208 101 D C 1.762 178.056 176.300 -0.009 0.000 0.971 101 D CA 1.366 55.378 54.000 0.020 0.000 0.867 101 D CB 0.063 40.867 40.800 0.006 0.000 0.929 101 D HN 0.814 nan 8.370 nan 0.000 0.492 102 G N -0.162 108.628 108.800 -0.016 0.000 2.848 102 G HA2 -0.032 3.900 3.960 -0.047 0.000 0.208 102 G HA3 -0.032 3.900 3.960 -0.047 0.000 0.208 102 G C 0.430 175.273 174.900 -0.096 0.000 1.152 102 G CA 0.050 45.116 45.100 -0.056 0.000 0.789 102 G HN 0.377 nan 8.290 nan 0.000 0.531 103 Q N -3.458 116.285 119.800 -0.095 0.000 2.534 103 Q HA 0.602 4.914 4.340 -0.047 0.000 0.290 103 Q C 0.092 175.919 176.000 -0.289 0.000 0.991 103 Q CA -0.522 55.126 55.803 -0.260 0.000 0.783 103 Q CB 1.501 30.151 28.738 -0.146 0.000 1.470 103 Q HN 0.367 nan 8.270 nan 0.000 0.406 104 G N 0.560 108.911 108.800 -0.749 0.000 3.345 104 G HA2 -0.165 3.767 3.960 -0.047 0.000 0.199 104 G HA3 -0.165 3.767 3.960 -0.047 0.000 0.199 104 G C 0.076 174.793 174.900 -0.304 0.000 1.057 104 G CA 0.086 44.915 45.100 -0.451 0.000 0.865 104 G HN 1.134 nan 8.290 nan 0.000 0.449 105 S N 0.477 116.062 115.700 -0.193 0.000 2.603 105 S HA 0.611 5.053 4.470 -0.047 0.000 0.268 105 S C 0.820 175.438 174.600 0.030 0.000 1.317 105 S CA 0.619 58.885 58.200 0.109 0.000 1.012 105 S CB 2.100 65.525 63.200 0.375 0.000 0.926 105 S HN 0.379 nan 8.310 nan 0.000 0.539 106 E N 0.534 120.844 120.200 0.184 0.000 2.110 106 E HA 0.049 4.372 4.350 -0.047 0.000 0.193 106 E C -0.096 176.517 176.600 0.021 0.000 0.950 106 E CA 0.416 56.882 56.400 0.110 0.000 0.840 106 E CB -0.168 29.525 29.700 -0.011 0.000 0.809 106 E HN 0.768 nan 8.360 nan 0.000 0.465 107 H N 0.633 119.828 119.070 0.207 0.000 2.607 107 H HA 0.148 4.676 4.556 -0.047 0.000 0.367 107 H C 0.065 175.565 175.328 0.287 0.000 1.181 107 H CA 0.465 56.638 56.048 0.209 0.000 1.402 107 H CB 0.964 30.881 29.762 0.258 0.000 1.474 107 H HN 0.026 nan 8.280 nan 0.000 0.596 108 T N -1.201 113.490 114.554 0.227 0.000 2.906 108 T HA 0.600 4.922 4.350 -0.047 0.000 0.295 108 T C -0.922 173.764 174.700 -0.023 0.000 1.075 108 T CA -1.022 61.108 62.100 0.050 0.000 1.005 108 T CB 1.223 70.073 68.868 -0.029 0.000 1.136 108 T HN 0.273 nan 8.240 nan 0.000 0.498 109 V N 2.385 122.229 119.914 -0.116 0.000 2.350 109 V HA 0.367 4.459 4.120 -0.047 0.000 0.285 109 V C -0.479 175.531 176.094 -0.140 0.000 1.014 109 V CA -0.595 61.607 62.300 -0.163 0.000 0.831 109 V CB 0.680 32.448 31.823 -0.093 0.000 1.000 109 V HN 1.114 nan 8.190 nan 0.000 0.433 110 D N 4.709 125.024 120.400 -0.142 0.000 2.708 110 D HA -0.173 4.439 4.640 -0.047 0.000 0.236 110 D C 1.057 177.310 176.300 -0.079 0.000 1.146 110 D CA 0.930 54.877 54.000 -0.088 0.000 0.662 110 D CB -0.456 40.310 40.800 -0.057 0.000 1.059 110 D HN 0.797 nan 8.370 nan 0.000 0.428 111 K N -2.634 117.714 120.400 -0.088 0.000 3.547 111 K HA -0.261 4.031 4.320 -0.047 0.000 0.309 111 K C 0.550 177.082 176.600 -0.112 0.000 1.324 111 K CA 1.348 57.587 56.287 -0.080 0.000 0.988 111 K CB -1.387 31.078 32.500 -0.057 0.000 1.261 111 K HN 0.608 nan 8.250 nan 0.000 0.444 112 K N 2.426 122.734 120.400 -0.154 0.000 2.379 112 K HA 0.120 4.412 4.320 -0.047 0.000 0.284 112 K C -0.458 175.967 176.600 -0.291 0.000 1.044 112 K CA 0.134 56.275 56.287 -0.244 0.000 0.974 112 K CB 0.488 32.794 32.500 -0.323 0.000 0.962 112 K HN -0.016 nan 8.250 nan 0.000 0.474 113 K N 3.582 123.806 120.400 -0.292 0.000 2.185 113 K HA 0.196 4.488 4.320 -0.047 0.000 0.269 113 K C -0.906 175.502 176.600 -0.321 0.000 0.987 113 K CA -0.640 55.489 56.287 -0.263 0.000 0.865 113 K CB 0.926 33.254 32.500 -0.286 0.000 1.090 113 K HN 0.384 nan 8.250 nan 0.000 0.450 114 Y N 0.034 120.214 120.300 -0.200 0.000 2.392 114 Y HA 0.184 4.706 4.550 -0.047 0.000 0.323 114 Y C 1.439 177.304 175.900 -0.059 0.000 1.291 114 Y CA -0.136 57.898 58.100 -0.109 0.000 1.345 114 Y CB 1.073 39.512 38.460 -0.035 0.000 1.320 114 Y HN 0.745 nan 8.280 nan 0.000 0.518 115 A N 0.872 123.793 122.820 0.168 0.000 2.019 115 A HA 0.328 4.620 4.320 -0.047 0.000 0.219 115 A C 0.797 178.479 177.584 0.164 0.000 1.164 115 A CA 1.709 53.809 52.037 0.105 0.000 0.644 115 A CB -0.563 18.482 19.000 0.075 0.000 0.805 115 A HN 0.775 nan 8.150 nan 0.000 0.449 116 A N -1.907 121.058 122.820 0.243 0.000 2.540 116 A HA 0.664 4.956 4.320 -0.047 0.000 0.291 116 A C -1.065 176.739 177.584 0.367 0.000 1.083 116 A CA -0.221 52.012 52.037 0.326 0.000 0.650 116 A CB 0.663 19.846 19.000 0.305 0.000 1.292 116 A HN 0.209 nan 8.150 nan 0.000 0.435 117 E N -0.098 120.338 120.200 0.393 0.000 2.291 117 E HA 0.495 4.817 4.350 -0.047 0.000 0.276 117 E C -2.019 174.662 176.600 0.135 0.000 0.896 117 E CA -0.638 55.908 56.400 0.244 0.000 0.774 117 E CB 1.780 31.593 29.700 0.187 0.000 1.227 117 E HN 0.762 nan 8.360 nan 0.000 0.413 118 L N 4.568 125.811 121.223 0.034 0.000 2.292 118 L HA 0.421 4.733 4.340 -0.047 0.000 0.284 118 L C -1.434 175.357 176.870 -0.133 0.000 1.065 118 L CA -0.014 54.670 54.840 -0.260 0.000 0.806 118 L CB 0.897 42.805 42.059 -0.252 0.000 1.175 118 L HN 0.620 nan 8.230 nan 0.000 0.431 119 H N 5.548 124.447 119.070 -0.286 0.000 2.646 119 H HA 0.456 4.983 4.556 -0.048 0.000 0.328 119 H C -1.076 174.134 175.328 -0.198 0.000 0.998 119 H CA -0.833 55.115 56.048 -0.167 0.000 1.225 119 H CB 1.392 31.071 29.762 -0.138 0.000 1.457 119 H HN 0.498 nan 8.280 nan 0.000 0.505 120 L N 4.670 125.932 121.223 0.065 0.000 2.262 120 L HA 0.266 4.578 4.340 -0.047 0.000 0.288 120 L C -0.408 176.432 176.870 -0.051 0.000 1.035 120 L CA -0.720 54.132 54.840 0.020 0.000 0.820 120 L CB 1.134 43.255 42.059 0.102 0.000 1.204 120 L HN 0.359 nan 8.230 nan 0.000 0.424 121 V N 2.779 122.637 119.914 -0.094 0.000 2.432 121 V HA 0.343 4.435 4.120 -0.047 0.000 0.275 121 V C -0.435 175.570 176.094 -0.148 0.000 1.043 121 V CA -0.610 61.690 62.300 0.000 0.000 0.925 121 V CB 0.764 32.702 31.823 0.191 0.000 0.985 121 V HN 0.627 nan 8.190 nan 0.000 0.466 122 H N 3.309 122.488 119.070 0.181 0.000 2.690 122 H HA 0.643 5.172 4.556 -0.044 0.000 0.368 122 H C -0.765 174.808 175.328 0.410 0.000 1.150 122 H CA -0.710 55.472 56.048 0.223 0.000 1.174 122 H CB 1.574 31.408 29.762 0.121 0.000 1.684 122 H HN 0.792 nan 8.280 nan 0.000 0.538 123 W N 1.205 122.741 121.300 0.393 0.000 2.666 123 W HA 0.428 5.060 4.660 -0.047 0.000 0.334 123 W C -0.654 175.892 176.519 0.045 0.000 1.051 123 W CA -0.926 56.585 57.345 0.276 0.000 1.224 123 W CB 0.917 30.538 29.460 0.269 0.000 1.405 123 W HN 0.462 nan 8.180 nan 0.000 0.513 124 N N 3.275 121.958 118.700 -0.029 0.000 2.438 124 N HA -0.023 4.689 4.740 -0.047 0.000 0.267 124 N C 0.657 176.065 175.510 -0.170 0.000 1.222 124 N CA 0.630 53.320 53.050 -0.601 0.000 0.930 124 N CB 0.874 39.044 38.487 -0.529 0.000 1.083 124 N HN 0.543 nan 8.380 nan 0.000 0.476 128 Y N 1.736 122.083 120.300 0.078 0.000 2.457 128 Y HA 0.241 4.763 4.550 -0.047 0.000 0.263 128 Y C 1.797 177.756 175.900 0.097 0.000 1.164 128 Y CA 0.303 58.446 58.100 0.072 0.000 1.274 128 Y CB 1.318 39.805 38.460 0.045 0.000 1.097 128 Y HN 0.470 nan 8.280 nan 0.000 0.523 129 G N 1.172 110.148 108.800 0.292 0.000 3.078 129 G HA2 -0.389 3.543 3.960 -0.047 0.000 0.227 129 G HA3 -0.389 3.543 3.960 -0.047 0.000 0.227 129 G C -0.108 174.878 174.900 0.145 0.000 1.306 129 G CA 0.880 46.120 45.100 0.233 0.000 0.841 129 G HN 0.516 nan 8.290 nan 0.000 0.530 130 D N -1.867 118.454 120.400 -0.133 0.000 2.596 130 D HA 0.592 5.204 4.640 -0.047 0.000 0.262 130 D C 0.588 176.429 176.300 -0.766 0.000 1.210 130 D CA -0.338 53.284 54.000 -0.631 0.000 0.873 130 D CB 0.155 40.782 40.800 -0.288 0.000 1.408 130 D HN 0.237 nan 8.370 nan 0.000 0.441 131 F N 0.876 120.124 119.950 -1.171 0.000 2.134 131 F HA 0.058 4.560 4.527 -0.042 0.000 0.299 131 F C 2.201 177.801 175.800 -0.333 0.000 1.097 131 F CA 2.374 59.907 58.000 -0.779 0.000 1.264 131 F CB -0.350 38.241 39.000 -0.682 0.000 1.001 131 F HN 0.527 nan 8.300 nan 0.000 0.479 132 G N 0.314 109.031 108.800 -0.138 0.000 2.442 132 G HA2 -0.244 3.688 3.960 -0.047 0.000 0.219 132 G HA3 -0.244 3.688 3.960 -0.047 0.000 0.219 132 G C 1.770 176.549 174.900 -0.202 0.000 1.141 132 G CA 0.740 45.766 45.100 -0.123 0.000 0.763 132 G HN 0.197 nan 8.290 nan 0.000 0.554 133 K N 0.650 120.934 120.400 -0.193 0.000 2.116 133 K HA 0.192 4.484 4.320 -0.047 0.000 0.203 133 K C 2.901 179.338 176.600 -0.272 0.000 1.052 133 K CA 0.932 57.116 56.287 -0.172 0.000 0.952 133 K CB -0.528 31.928 32.500 -0.073 0.000 0.729 133 K HN 0.246 nan 8.250 nan 0.000 0.446 134 A N 1.612 124.279 122.820 -0.255 0.000 1.902 134 A HA -0.136 4.156 4.320 -0.047 0.000 0.217 134 A C 2.245 179.613 177.584 -0.361 0.000 1.181 134 A CA 1.970 53.858 52.037 -0.248 0.000 0.623 134 A CB -0.861 18.142 19.000 0.007 0.000 0.818 134 A HN 0.159 nan 8.150 nan 0.000 0.443 135 V N -2.378 117.257 119.914 -0.465 0.000 3.026 135 V HA -0.187 3.905 4.120 -0.047 0.000 0.265 135 V C 1.468 177.409 176.094 -0.254 0.000 1.121 135 V CA 1.958 64.027 62.300 -0.386 0.000 1.142 135 V CB -1.144 30.411 31.823 -0.445 0.000 0.730 135 V HN 0.659 nan 8.190 nan 0.000 0.503 136 Q N 0.126 119.766 119.800 -0.267 0.000 2.280 136 Q HA 0.243 4.555 4.340 -0.047 0.000 0.201 136 Q C -0.120 175.735 176.000 -0.242 0.000 0.890 136 Q CA -0.000 55.678 55.803 -0.208 0.000 0.947 136 Q CB 0.322 28.952 28.738 -0.180 0.000 1.081 136 Q HN 0.658 nan 8.270 nan 0.000 0.502 137 Q N -0.290 119.318 119.800 -0.320 0.000 2.342 137 Q HA 0.245 4.557 4.340 -0.047 0.000 0.267 137 Q C -2.130 173.780 176.000 -0.150 0.000 1.038 137 Q CA -2.369 53.235 55.803 -0.331 0.000 0.832 137 Q CB 1.304 29.570 28.738 -0.787 0.000 1.323 137 Q HN -0.150 nan 8.270 nan 0.000 0.448 138 P HA -0.165 nan 4.420 nan 0.000 0.218 138 P C 0.111 177.434 177.300 0.040 0.000 1.148 138 P CA 1.537 64.636 63.100 -0.001 0.000 0.822 138 P CB 0.300 32.013 31.700 0.021 0.000 0.784 139 D N -2.372 118.085 120.400 0.096 0.000 2.772 139 D HA 0.158 4.770 4.640 -0.047 0.000 0.272 139 D C 1.445 177.933 176.300 0.313 0.000 1.314 139 D CA -0.421 53.695 54.000 0.194 0.000 0.835 139 D CB -0.907 40.027 40.800 0.224 0.000 1.080 139 D HN 0.017 nan 8.370 nan 0.000 0.482 140 G N 0.104 109.004 108.800 0.166 0.000 2.430 140 G HA2 0.144 4.076 3.960 -0.047 0.000 0.216 140 G HA3 0.144 4.076 3.960 -0.047 0.000 0.216 140 G C 0.606 175.675 174.900 0.281 0.000 1.146 140 G CA 0.274 45.480 45.100 0.177 0.000 0.793 140 G HN 0.297 nan 8.290 nan 0.000 0.537 141 L N -0.460 120.900 121.223 0.229 0.000 2.333 141 L HA 0.763 5.075 4.340 -0.047 0.000 0.263 141 L C -0.704 176.207 176.870 0.067 0.000 1.014 141 L CA -1.190 53.795 54.840 0.242 0.000 0.820 141 L CB 2.462 44.561 42.059 0.065 0.000 1.352 141 L HN 0.023 nan 8.230 nan 0.000 0.421 142 A N 1.592 124.388 122.820 -0.041 0.000 2.375 142 A HA 0.733 5.025 4.320 -0.047 0.000 0.295 142 A C -1.207 176.228 177.584 -0.248 0.000 1.066 142 A CA -0.420 51.375 52.037 -0.403 0.000 0.722 142 A CB 1.578 20.051 19.000 -0.878 0.000 1.206 142 A HN 0.324 nan 8.150 nan 0.000 0.435 143 V N 3.221 122.824 119.914 -0.518 0.000 2.417 143 V HA 0.410 4.502 4.120 -0.047 0.000 0.291 143 V C -0.529 175.372 176.094 -0.321 0.000 1.024 143 V CA -0.550 61.463 62.300 -0.478 0.000 0.861 143 V CB 1.451 32.598 31.823 -1.126 0.000 0.985 143 V HN 0.815 nan 8.190 nan 0.000 0.436 144 L N 5.229 126.427 121.223 -0.042 0.000 2.261 144 L HA 0.777 5.089 4.340 -0.047 0.000 0.289 144 L C 0.571 177.507 176.870 0.111 0.000 1.059 144 L CA 0.394 55.236 54.840 0.003 0.000 0.816 144 L CB 0.681 42.771 42.059 0.051 0.000 1.191 144 L HN 0.710 nan 8.230 nan 0.000 0.431 145 G N 6.307 115.204 108.800 0.161 0.000 2.356 145 G HA2 0.639 4.571 3.960 -0.047 0.000 0.322 145 G HA3 0.639 4.571 3.960 -0.047 0.000 0.322 145 G C -0.903 173.967 174.900 -0.050 0.000 1.125 145 G CA -0.454 44.784 45.100 0.231 0.000 0.885 145 G HN 0.599 nan 8.290 nan 0.000 0.467 146 I N 1.550 122.066 120.570 -0.090 0.000 2.478 146 I HA 0.286 4.428 4.170 -0.047 0.000 0.287 146 I C -0.837 175.178 176.117 -0.169 0.000 1.042 146 I CA -0.640 60.569 61.300 -0.152 0.000 1.067 146 I CB 2.071 40.052 38.000 -0.032 0.000 1.233 146 I HN 0.247 nan 8.210 nan 0.000 0.431 147 F N 5.907 125.810 119.950 -0.079 0.000 2.418 147 F HA 0.379 4.878 4.527 -0.047 0.000 0.341 147 F C -0.015 175.710 175.800 -0.125 0.000 1.120 147 F CA -0.295 57.560 58.000 -0.241 0.000 1.232 147 F CB 0.575 39.018 39.000 -0.929 0.000 1.175 147 F HN 0.158 nan 8.300 nan 0.000 0.569 148 L N 3.161 124.513 121.223 0.215 0.000 2.341 148 L HA 0.459 4.771 4.340 -0.047 0.000 0.278 148 L C -0.402 176.610 176.870 0.236 0.000 1.005 148 L CA -0.707 54.242 54.840 0.182 0.000 0.818 148 L CB 1.785 43.935 42.059 0.152 0.000 1.259 148 L HN 0.606 nan 8.230 nan 0.000 0.418 149 K N 1.899 122.418 120.400 0.199 0.000 2.328 149 K HA 0.814 5.106 4.320 -0.047 0.000 0.246 149 K C -1.254 175.396 176.600 0.082 0.000 0.955 149 K CA -0.922 55.482 56.287 0.196 0.000 0.817 149 K CB 2.073 34.718 32.500 0.242 0.000 1.208 149 K HN 0.161 nan 8.250 nan 0.000 0.432 150 V N 1.812 121.753 119.914 0.045 0.000 2.461 150 V HA 0.496 4.588 4.120 -0.047 0.000 0.275 150 V C 0.551 176.653 176.094 0.012 0.000 1.047 150 V CA 0.719 63.023 62.300 0.008 0.000 0.955 150 V CB 0.328 32.147 31.823 -0.007 0.000 0.988 150 V HN 1.110 nan 8.190 nan 0.000 0.471 151 G N 3.610 112.413 108.800 0.006 0.000 3.074 151 G HA2 0.191 4.123 3.960 -0.047 0.000 0.127 151 G HA3 0.191 4.123 3.960 -0.047 0.000 0.127 151 G C -0.239 174.664 174.900 0.004 0.000 1.216 151 G CA -0.107 44.998 45.100 0.008 0.000 1.390 151 G HN 0.543 nan 8.290 nan 0.000 0.676 152 S N 0.824 116.530 115.700 0.010 0.000 2.592 152 S HA 0.610 5.052 4.470 -0.047 0.000 0.271 152 S C 0.679 175.283 174.600 0.007 0.000 1.326 152 S CA 0.220 58.425 58.200 0.009 0.000 1.024 152 S CB 1.269 64.477 63.200 0.013 0.000 0.921 152 S HN 1.164 nan 8.310 nan 0.000 0.527 153 A N 1.726 124.550 122.820 0.006 0.000 2.386 153 A HA 0.447 4.739 4.320 -0.047 0.000 0.248 153 A C 0.139 177.736 177.584 0.022 0.000 1.082 153 A CA -0.201 51.839 52.037 0.006 0.000 0.789 153 A CB 0.076 19.081 19.000 0.008 0.000 1.025 153 A HN 0.566 nan 8.150 nan 0.000 0.490 154 K N 2.402 122.820 120.400 0.030 0.000 2.347 154 K HA 0.450 4.742 4.320 -0.047 0.000 0.262 154 K C -2.314 174.332 176.600 0.076 0.000 1.052 154 K CA -2.238 54.082 56.287 0.055 0.000 0.946 154 K CB 1.030 33.572 32.500 0.071 0.000 1.220 154 K HN 0.277 nan 8.250 nan 0.000 0.450 155 P HA -0.166 nan 4.420 nan 0.000 0.216 155 P C 0.902 178.271 177.300 0.116 0.000 1.154 155 P CA 1.378 64.523 63.100 0.075 0.000 0.865 155 P CB 0.250 31.982 31.700 0.053 0.000 0.789 156 G N -0.998 107.876 108.800 0.122 0.000 2.559 156 G HA2 -0.183 3.749 3.960 -0.047 0.000 0.216 156 G HA3 -0.183 3.749 3.960 -0.047 0.000 0.216 156 G C 1.269 176.374 174.900 0.342 0.000 1.126 156 G CA 0.225 45.426 45.100 0.169 0.000 0.778 156 G HN 0.256 nan 8.290 nan 0.000 0.543 157 L N -0.582 120.816 121.223 0.293 0.000 2.513 157 L HA 0.341 4.653 4.340 -0.047 0.000 0.222 157 L C 2.419 179.457 176.870 0.279 0.000 1.096 157 L CA 0.849 55.896 54.840 0.346 0.000 0.857 157 L CB 0.118 42.319 42.059 0.238 0.000 1.026 157 L HN 0.135 nan 8.230 nan 0.000 0.469 158 Q N 0.193 120.120 119.800 0.211 0.000 2.135 158 Q HA -0.217 4.095 4.340 -0.047 0.000 0.204 158 Q C 2.021 178.126 176.000 0.175 0.000 0.981 158 Q CA 1.705 57.600 55.803 0.153 0.000 0.856 158 Q CB -0.082 28.723 28.738 0.112 0.000 0.902 158 Q HN 0.255 nan 8.270 nan 0.000 0.425 159 K N -0.638 119.924 120.400 0.270 0.000 2.103 159 K HA -0.080 4.212 4.320 -0.047 0.000 0.207 159 K C 2.019 178.813 176.600 0.323 0.000 1.048 159 K CA 1.223 57.691 56.287 0.301 0.000 0.930 159 K CB -0.516 32.227 32.500 0.405 0.000 0.716 159 K HN 0.176 nan 8.250 nan 0.000 0.444 160 V N 0.834 120.902 119.914 0.256 0.000 2.358 160 V HA -0.176 3.916 4.120 -0.047 0.000 0.246 160 V C 2.490 178.468 176.094 -0.194 0.000 1.047 160 V CA 1.169 63.435 62.300 -0.056 0.000 1.035 160 V CB -0.344 31.491 31.823 0.020 0.000 0.658 160 V HN -0.042 nan 8.190 nan 0.000 0.452 161 V N 0.282 120.179 119.914 -0.029 0.000 2.287 161 V HA -0.264 3.828 4.120 -0.047 0.000 0.248 161 V C 2.100 178.132 176.094 -0.104 0.000 1.053 161 V CA 2.212 64.479 62.300 -0.056 0.000 1.027 161 V CB -0.651 31.203 31.823 0.052 0.000 0.646 161 V HN 0.578 nan 8.190 nan 0.000 0.447 162 D N -0.773 119.606 120.400 -0.036 0.000 2.371 162 D HA -0.048 4.564 4.640 -0.047 0.000 0.221 162 D C 1.729 177.989 176.300 -0.066 0.000 0.986 162 D CA 0.754 54.733 54.000 -0.035 0.000 0.899 162 D CB 0.563 41.372 40.800 0.014 0.000 0.902 162 D HN 0.390 nan 8.370 nan 0.000 0.530 163 V N 0.379 120.219 119.914 -0.123 0.000 3.644 163 V HA 0.036 4.128 4.120 -0.047 0.000 0.267 163 V C 2.030 177.953 176.094 -0.285 0.000 1.277 163 V CA 0.219 62.423 62.300 -0.159 0.000 1.096 163 V CB 0.010 31.753 31.823 -0.134 0.000 0.828 163 V HN 0.097 nan 8.190 nan 0.000 0.446 164 L N 1.093 122.091 121.223 -0.374 0.000 2.127 164 L HA -0.158 4.154 4.340 -0.047 0.000 0.211 164 L C 2.450 179.159 176.870 -0.269 0.000 1.089 164 L CA 2.055 56.632 54.840 -0.439 0.000 0.757 164 L CB -0.829 40.922 42.059 -0.513 0.000 0.899 164 L HN 0.554 nan 8.230 nan 0.000 0.434 165 D N -0.334 119.954 120.400 -0.187 0.000 2.218 165 D HA -0.187 4.425 4.640 -0.047 0.000 0.204 165 D C 1.937 178.169 176.300 -0.114 0.000 0.976 165 D CA 1.546 55.471 54.000 -0.125 0.000 0.853 165 D CB -0.189 40.558 40.800 -0.088 0.000 0.939 165 D HN 0.412 nan 8.370 nan 0.000 0.481 166 S N 0.388 116.011 115.700 -0.129 0.000 2.562 166 S HA 0.037 4.479 4.470 -0.047 0.000 0.221 166 S C 1.651 176.179 174.600 -0.120 0.000 0.975 166 S CA -0.109 58.027 58.200 -0.106 0.000 0.918 166 S CB -0.754 62.391 63.200 -0.092 0.000 0.772 166 S HN 0.572 nan 8.310 nan 0.000 0.531 167 I N -2.398 118.075 120.570 -0.161 0.000 3.083 167 I HA 0.495 4.638 4.170 -0.047 0.000 0.336 167 I C 0.969 177.004 176.117 -0.138 0.000 1.497 167 I CA -0.763 60.444 61.300 -0.154 0.000 0.936 167 I CB 0.446 38.322 38.000 -0.207 0.000 1.671 167 I HN -0.047 nan 8.210 nan 0.000 0.535 168 K N 1.848 122.182 120.400 -0.110 0.000 2.103 168 K HA -0.079 4.213 4.320 -0.047 0.000 0.207 168 K C 0.796 177.365 176.600 -0.052 0.000 1.048 168 K CA 2.020 58.257 56.287 -0.084 0.000 0.930 168 K CB 0.059 32.520 32.500 -0.064 0.000 0.716 168 K HN 0.710 nan 8.250 nan 0.000 0.444 169 T N -1.545 112.983 114.554 -0.043 0.000 2.950 169 T HA 0.237 4.559 4.350 -0.047 0.000 0.288 169 T C -0.591 174.095 174.700 -0.023 0.000 1.035 169 T CA -1.110 60.977 62.100 -0.021 0.000 1.028 169 T CB 1.837 70.696 68.868 -0.015 0.000 1.109 169 T HN 0.101 nan 8.240 nan 0.000 0.514 170 K N 0.137 120.533 120.400 -0.007 0.000 2.511 170 K HA 0.282 4.574 4.320 -0.047 0.000 0.280 170 K C 1.417 177.993 176.600 -0.040 0.000 1.008 170 K CA 1.342 57.616 56.287 -0.022 0.000 1.050 170 K CB -0.671 31.818 32.500 -0.018 0.000 0.889 170 K HN 1.120 nan 8.250 nan 0.000 0.484 171 G N 3.217 111.986 108.800 -0.052 0.000 2.234 171 G HA2 -0.261 3.671 3.960 -0.047 0.000 0.235 171 G HA3 -0.261 3.671 3.960 -0.047 0.000 0.235 171 G C -0.277 174.592 174.900 -0.052 0.000 0.997 171 G CA 0.074 45.143 45.100 -0.052 0.000 0.623 171 G HN 0.603 nan 8.290 nan 0.000 0.514 172 K N 1.469 121.835 120.400 -0.056 0.000 2.298 172 K HA 0.534 4.826 4.320 -0.047 0.000 0.280 172 K C 0.374 176.927 176.600 -0.078 0.000 1.032 172 K CA 0.593 56.843 56.287 -0.063 0.000 0.958 172 K CB 1.219 33.678 32.500 -0.067 0.000 0.978 172 K HN 0.537 nan 8.250 nan 0.000 0.472 173 S N 0.392 116.046 115.700 -0.076 0.000 2.632 173 S HA 0.853 5.295 4.470 -0.047 0.000 0.289 173 S C -1.236 173.315 174.600 -0.083 0.000 1.115 173 S CA -1.005 57.143 58.200 -0.088 0.000 0.889 173 S CB 2.193 65.350 63.200 -0.071 0.000 1.116 173 S HN 0.649 nan 8.310 nan 0.000 0.486 174 A N 0.855 123.622 122.820 -0.089 0.000 2.574 174 A HA 0.644 4.936 4.320 -0.047 0.000 0.297 174 A C -1.287 176.290 177.584 -0.012 0.000 1.062 174 A CA -0.824 51.180 52.037 -0.056 0.000 0.686 174 A CB 0.954 19.910 19.000 -0.073 0.000 1.285 174 A HN 0.818 nan 8.150 nan 0.000 0.403 175 D N 0.551 120.959 120.400 0.014 0.000 2.493 175 D HA 0.219 4.831 4.640 -0.047 0.000 0.240 175 D C -1.147 175.235 176.300 0.136 0.000 1.142 175 D CA 1.453 55.476 54.000 0.038 0.000 0.872 175 D CB 0.533 41.340 40.800 0.013 0.000 1.173 175 D HN 0.351 nan 8.370 nan 0.000 0.467 176 F N 1.971 121.857 119.950 -0.107 0.000 2.627 176 F HA 0.055 4.561 4.527 -0.034 0.000 0.344 176 F C 0.087 175.834 175.800 -0.088 0.000 1.505 176 F CA -0.541 57.391 58.000 -0.113 0.000 1.111 176 F CB 0.385 39.272 39.000 -0.188 0.000 1.585 176 F HN 0.059 nan 8.300 nan 0.000 0.582 177 T N -1.908 112.552 114.554 -0.156 0.000 2.874 177 T HA 0.322 4.644 4.350 -0.047 0.000 0.281 177 T C 0.508 175.105 174.700 -0.172 0.000 0.994 177 T CA -0.178 61.841 62.100 -0.136 0.000 1.015 177 T CB 1.071 69.896 68.868 -0.070 0.000 1.028 177 T HN 0.432 nan 8.240 nan 0.000 0.523 178 N N -1.368 117.279 118.700 -0.087 0.000 2.725 178 N HA -0.183 4.529 4.740 -0.047 0.000 0.249 178 N C -1.026 174.451 175.510 -0.054 0.000 1.103 178 N CA 0.557 53.573 53.050 -0.057 0.000 0.707 178 N CB -1.815 36.636 38.487 -0.060 0.000 1.043 178 N HN 0.643 nan 8.380 nan 0.000 0.553 179 F N 1.458 121.291 119.950 -0.194 0.000 2.411 179 F HA 0.368 4.872 4.527 -0.038 0.000 0.350 179 F C 0.154 176.027 175.800 0.122 0.000 1.114 179 F CA -1.221 56.709 58.000 -0.118 0.000 1.135 179 F CB 0.810 39.697 39.000 -0.190 0.000 1.120 179 F HN -0.046 nan 8.300 nan 0.000 0.495 180 D N 8.684 128.674 120.400 -0.684 0.000 2.396 180 D HA 0.255 4.867 4.640 -0.047 0.000 0.225 180 D C -1.703 174.248 176.300 -0.582 0.000 1.121 180 D CA -2.406 51.348 54.000 -0.409 0.000 0.853 180 D CB 1.648 42.304 40.800 -0.240 0.000 1.043 180 D HN 0.321 nan 8.370 nan 0.000 0.500 181 P HA -0.076 nan 4.420 nan 0.000 0.230 181 P C 1.023 178.350 177.300 0.046 0.000 1.158 181 P CA 0.359 63.441 63.100 -0.031 0.000 0.769 181 P CB 0.455 32.098 31.700 -0.094 0.000 0.807 182 R N -0.145 120.396 120.500 0.068 0.000 2.193 182 R HA -0.015 4.297 4.340 -0.047 0.000 0.229 182 R C 2.410 178.724 176.300 0.023 0.000 1.110 182 R CA 1.239 57.395 56.100 0.094 0.000 0.988 182 R CB -0.910 29.425 30.300 0.059 0.000 0.871 182 R HN 0.244 nan 8.270 nan 0.000 0.458 183 G N 0.147 108.927 108.800 -0.035 0.000 2.848 183 G HA2 -0.067 3.865 3.960 -0.047 0.000 0.208 183 G HA3 -0.067 3.865 3.960 -0.047 0.000 0.208 183 G C 1.073 176.008 174.900 0.059 0.000 1.152 183 G CA 0.070 45.166 45.100 -0.006 0.000 0.789 183 G HN 0.176 nan 8.290 nan 0.000 0.531 184 L N 0.027 121.292 121.223 0.070 0.000 2.693 184 L HA 0.406 4.718 4.340 -0.047 0.000 0.235 184 L C 0.246 177.152 176.870 0.061 0.000 1.127 184 L CA -0.175 54.723 54.840 0.096 0.000 0.914 184 L CB 0.223 42.328 42.059 0.076 0.000 1.193 184 L HN 0.033 nan 8.230 nan 0.000 0.502 185 L N 1.910 123.160 121.223 0.046 0.000 2.312 185 L HA 0.414 4.726 4.340 -0.047 0.000 0.281 185 L C -1.846 175.031 176.870 0.012 0.000 1.070 185 L CA -1.795 53.058 54.840 0.022 0.000 0.805 185 L CB 0.798 42.859 42.059 0.003 0.000 1.174 185 L HN -0.136 nan 8.230 nan 0.000 0.434 186 P HA 0.143 nan 4.420 nan 0.000 0.279 186 P C 0.012 177.301 177.300 -0.018 0.000 1.282 186 P CA -0.419 62.680 63.100 -0.002 0.000 0.788 186 P CB 1.138 32.835 31.700 -0.005 0.000 1.139 187 E N -0.565 119.622 120.200 -0.022 0.000 2.028 187 E HA -0.069 4.253 4.350 -0.047 0.000 0.191 187 E C 0.907 177.479 176.600 -0.045 0.000 0.988 187 E CA 1.043 57.424 56.400 -0.031 0.000 0.799 187 E CB -0.235 29.447 29.700 -0.029 0.000 0.755 187 E HN 0.340 nan 8.360 nan 0.000 0.447 188 S N -0.172 115.492 115.700 -0.061 0.000 2.562 188 S HA 0.213 4.655 4.470 -0.047 0.000 0.275 188 S C 0.456 175.011 174.600 -0.076 0.000 1.281 188 S CA -0.498 57.653 58.200 -0.082 0.000 1.045 188 S CB 0.644 63.766 63.200 -0.130 0.000 0.962 188 S HN 0.158 nan 8.310 nan 0.000 0.503 189 L N 2.675 123.864 121.223 -0.057 0.000 2.769 189 L HA 0.290 4.602 4.340 -0.047 0.000 0.240 189 L C -0.149 176.751 176.870 0.051 0.000 1.163 189 L CA -0.259 54.576 54.840 -0.008 0.000 0.962 189 L CB -0.021 42.039 42.059 0.002 0.000 1.258 189 L HN 0.544 nan 8.230 nan 0.000 0.513 190 D N 1.235 121.575 120.400 -0.100 0.000 2.472 190 D HA 0.167 4.779 4.640 -0.047 0.000 0.237 190 D C -0.432 175.774 176.300 -0.156 0.000 1.141 190 D CA 0.845 54.715 54.000 -0.217 0.000 0.875 190 D CB 0.556 40.983 40.800 -0.622 0.000 1.192 190 D HN 0.127 nan 8.370 nan 0.000 0.450 191 Y N -1.088 119.166 120.300 -0.078 0.000 2.670 191 Y HA 0.634 5.156 4.550 -0.046 0.000 0.334 191 Y C -1.580 174.293 175.900 -0.046 0.000 1.185 191 Y CA -1.454 56.582 58.100 -0.106 0.000 1.053 191 Y CB 1.004 39.449 38.460 -0.026 0.000 1.298 191 Y HN 0.228 nan 8.280 nan 0.000 0.459 192 W N 0.787 122.363 121.300 0.460 0.000 2.689 192 W HA 0.646 5.277 4.660 -0.048 0.000 0.340 192 W C -0.797 175.978 176.519 0.427 0.000 1.060 192 W CA -0.747 56.795 57.345 0.329 0.000 1.218 192 W CB 2.330 31.949 29.460 0.264 0.000 1.410 192 W HN 0.735 nan 8.180 nan 0.000 0.528 193 T N 2.476 117.381 114.554 0.585 0.000 2.916 193 T HA 0.682 5.004 4.350 -0.047 0.000 0.305 193 T C -1.701 173.253 174.700 0.424 0.000 1.119 193 T CA -0.226 62.133 62.100 0.433 0.000 1.008 193 T CB 1.417 70.479 68.868 0.324 0.000 1.129 193 T HN 0.347 nan 8.240 nan 0.000 0.480 194 Y N 1.669 122.098 120.300 0.215 0.000 2.641 194 Y HA 0.745 5.266 4.550 -0.047 0.000 0.333 194 Y C -3.258 172.767 175.900 0.208 0.000 1.174 194 Y CA -2.326 55.880 58.100 0.177 0.000 1.057 194 Y CB 0.805 39.358 38.460 0.154 0.000 1.322 194 Y HN 0.402 nan 8.280 nan 0.000 0.457 195 P HA 0.470 nan 4.420 nan 0.000 0.287 195 P C -0.493 176.895 177.300 0.146 0.000 1.281 195 P CA 0.440 63.578 63.100 0.063 0.000 0.781 195 P CB 1.845 33.614 31.700 0.114 0.000 0.903 196 G N 1.934 110.810 108.800 0.127 0.000 3.107 196 G HA2 0.664 4.596 3.960 -0.047 0.000 0.233 196 G HA3 0.664 4.596 3.960 -0.047 0.000 0.233 196 G C -0.891 174.186 174.900 0.295 0.000 1.168 196 G CA -0.356 44.937 45.100 0.322 0.000 0.801 196 G HN 0.645 nan 8.290 nan 0.000 0.605 197 S N -1.534 114.416 115.700 0.418 0.000 2.720 197 S HA 0.703 5.145 4.470 -0.047 0.000 0.287 197 S C -0.597 174.232 174.600 0.381 0.000 1.168 197 S CA -0.797 57.572 58.200 0.282 0.000 0.832 197 S CB 0.867 64.171 63.200 0.173 0.000 1.166 197 S HN 0.641 nan 8.310 nan 0.000 0.493 198 L N 1.570 122.911 121.223 0.195 0.000 2.461 198 L HA 0.289 4.601 4.340 -0.047 0.000 0.272 198 L C 1.735 178.724 176.870 0.198 0.000 1.197 198 L CA -0.023 54.936 54.840 0.198 0.000 0.836 198 L CB 0.508 42.593 42.059 0.043 0.000 1.105 198 L HN 1.088 nan 8.230 nan 0.000 0.477 199 T N -3.405 111.314 114.554 0.275 0.000 3.107 199 T HA 0.046 4.368 4.350 -0.047 0.000 0.249 199 T C 0.626 175.399 174.700 0.123 0.000 1.096 199 T CA 0.185 62.415 62.100 0.217 0.000 1.012 199 T CB -0.268 68.742 68.868 0.238 0.000 0.977 199 T HN 0.752 nan 8.240 nan 0.000 0.527 200 T N -1.054 113.422 114.554 -0.130 0.000 2.924 200 T HA 0.647 4.969 4.350 -0.047 0.000 0.291 200 T C -3.348 170.692 174.700 -1.099 0.000 1.045 200 T CA -2.501 59.152 62.100 -0.745 0.000 1.015 200 T CB 1.809 70.333 68.868 -0.572 0.000 1.103 200 T HN -0.229 nan 8.240 nan 0.000 0.496 201 P HA 0.140 nan 4.420 nan 0.000 0.266 201 P C -1.688 174.911 177.300 -1.169 0.000 1.193 201 P CA -1.109 60.816 63.100 -1.959 0.000 0.770 201 P CB 0.115 30.038 31.700 -2.960 0.000 0.836 202 P HA 0.040 nan 4.420 nan 0.000 0.247 202 P C 0.192 177.184 177.300 -0.513 0.000 1.225 202 P CA 0.339 62.930 63.100 -0.849 0.000 0.768 202 P CB -0.155 31.378 31.700 -0.279 0.000 1.020 203 L N -2.679 118.266 121.223 -0.464 0.000 3.839 203 L HA -0.210 4.102 4.340 -0.047 0.000 0.416 203 L C 0.403 177.227 176.870 -0.076 0.000 1.195 203 L CA 0.075 54.787 54.840 -0.213 0.000 0.946 203 L CB -2.273 39.687 42.059 -0.165 0.000 1.891 203 L HN 0.096 nan 8.230 nan 0.000 0.963 204 L N 0.833 122.008 121.223 -0.081 0.000 2.525 204 L HA -0.008 4.304 4.340 -0.047 0.000 0.278 204 L C 1.267 178.137 176.870 0.000 0.000 1.218 204 L CA 0.457 55.274 54.840 -0.039 0.000 0.878 204 L CB 0.134 42.153 42.059 -0.067 0.000 1.127 204 L HN 0.171 nan 8.230 nan 0.000 0.492 205 E N 2.800 123.008 120.200 0.013 0.000 2.110 205 E HA 0.071 4.393 4.350 -0.047 0.000 0.300 205 E C 0.256 176.865 176.600 0.015 0.000 1.278 205 E CA -0.232 56.193 56.400 0.042 0.000 1.365 205 E CB 0.053 29.784 29.700 0.052 0.000 1.283 205 E HN 0.734 nan 8.360 nan 0.000 0.490 206 C N -1.321 117.976 119.300 -0.004 0.000 3.386 206 C HA 0.394 4.826 4.460 -0.047 0.000 0.279 206 C C 0.471 175.439 174.990 -0.035 0.000 1.508 206 C CA -0.657 58.341 59.018 -0.034 0.000 1.801 206 C CB -1.004 26.683 27.740 -0.088 0.000 2.798 206 C HN 0.143 nan 8.230 nan 0.000 0.605 207 V N 1.834 121.721 119.914 -0.047 0.000 2.435 207 V HA 0.476 4.568 4.120 -0.047 0.000 0.290 207 V C 0.119 176.082 176.094 -0.220 0.000 1.030 207 V CA 0.325 62.512 62.300 -0.188 0.000 0.881 207 V CB 1.715 33.312 31.823 -0.376 0.000 0.983 207 V HN 0.423 nan 8.190 nan 0.000 0.445 208 T N 4.430 118.805 114.554 -0.298 0.000 2.753 208 T HA 0.324 4.646 4.350 -0.047 0.000 0.297 208 T C -0.600 173.847 174.700 -0.422 0.000 0.981 208 T CA -0.053 61.884 62.100 -0.272 0.000 0.956 208 T CB 0.118 68.833 68.868 -0.255 0.000 0.936 208 T HN 0.564 nan 8.240 nan 0.000 0.463 209 W N 3.805 124.863 121.300 -0.402 0.000 2.315 209 W HA 0.567 5.197 4.660 -0.051 0.000 0.316 209 W C 0.025 176.392 176.519 -0.253 0.000 1.211 209 W CA -0.734 56.380 57.345 -0.384 0.000 1.201 209 W CB 0.574 29.653 29.460 -0.634 0.000 1.184 209 W HN 0.441 nan 8.180 nan 0.000 0.544 210 I N 4.780 125.362 120.570 0.019 0.000 2.493 210 I HA 0.189 4.331 4.170 -0.047 0.000 0.279 210 I C -0.865 175.299 176.117 0.079 0.000 1.045 210 I CA -0.864 60.410 61.300 -0.044 0.000 1.106 210 I CB 0.831 38.624 38.000 -0.344 0.000 1.216 210 I HN -0.086 nan 8.210 nan 0.000 0.459 211 V N 6.795 126.838 119.914 0.215 0.000 2.347 211 V HA 0.368 4.460 4.120 -0.047 0.000 0.280 211 V C 0.411 176.648 176.094 0.237 0.000 1.021 211 V CA -0.586 61.810 62.300 0.161 0.000 0.847 211 V CB 1.626 33.520 31.823 0.118 0.000 0.990 211 V HN 0.496 nan 8.190 nan 0.000 0.444 212 L N 4.330 125.597 121.223 0.074 0.000 2.426 212 L HA 0.256 4.568 4.340 -0.047 0.000 0.271 212 L C 1.658 178.566 176.870 0.064 0.000 1.169 212 L CA 0.005 54.869 54.840 0.041 0.000 0.836 212 L CB 0.513 42.564 42.059 -0.013 0.000 1.112 212 L HN 0.711 nan 8.230 nan 0.000 0.465 213 K N 2.261 122.547 120.400 -0.190 0.000 2.103 213 K HA -0.075 4.218 4.320 -0.047 0.000 0.204 213 K C 0.687 177.286 176.600 -0.001 0.000 1.052 213 K CA 0.823 56.944 56.287 -0.276 0.000 0.945 213 K CB 0.246 32.222 32.500 -0.874 0.000 0.722 213 K HN 0.622 nan 8.250 nan 0.000 0.443 214 E N 2.512 122.668 120.200 -0.072 0.000 2.223 214 E HA 0.140 4.462 4.350 -0.047 0.000 0.282 214 E C -2.368 174.257 176.600 0.042 0.000 1.046 214 E CA -2.502 53.889 56.400 -0.014 0.000 0.857 214 E CB 0.986 30.650 29.700 -0.060 0.000 1.055 214 E HN 0.146 nan 8.360 nan 0.000 0.409 215 P HA 0.195 nan 4.420 nan 0.000 0.278 215 P C -0.284 177.055 177.300 0.065 0.000 1.258 215 P CA -0.397 62.740 63.100 0.062 0.000 0.811 215 P CB 0.975 32.693 31.700 0.030 0.000 1.063 216 I N -2.346 118.267 120.570 0.072 0.000 2.676 216 I HA 0.531 4.673 4.170 -0.047 0.000 0.309 216 I C -0.224 175.938 176.117 0.076 0.000 0.990 216 I CA -0.769 60.572 61.300 0.068 0.000 1.168 216 I CB 1.592 39.637 38.000 0.075 0.000 1.343 216 I HN 0.069 nan 8.210 nan 0.000 0.482 217 S N 3.465 119.200 115.700 0.059 0.000 2.489 217 S HA 0.669 5.111 4.470 -0.047 0.000 0.291 217 S C -0.218 174.399 174.600 0.028 0.000 1.151 217 S CA -0.676 57.554 58.200 0.049 0.000 1.082 217 S CB 1.661 64.885 63.200 0.040 0.000 1.019 217 S HN 0.636 nan 8.310 nan 0.000 0.492 218 V N 0.568 120.483 119.914 0.002 0.000 3.001 218 V HA 0.881 4.973 4.120 -0.047 0.000 0.314 218 V C 0.070 176.136 176.094 -0.048 0.000 1.099 218 V CA -1.132 61.144 62.300 -0.040 0.000 0.989 218 V CB 1.597 33.349 31.823 -0.118 0.000 1.040 218 V HN 0.847 nan 8.190 nan 0.000 0.434 219 S N 1.401 117.068 115.700 -0.055 0.000 2.617 219 S HA 0.307 4.749 4.470 -0.047 0.000 0.269 219 S C 1.361 175.919 174.600 -0.069 0.000 1.292 219 S CA 0.139 58.311 58.200 -0.045 0.000 1.010 219 S CB 1.213 64.395 63.200 -0.029 0.000 0.944 219 S HN 1.808 nan 8.310 nan 0.000 0.536 220 S N 1.108 116.779 115.700 -0.047 0.000 2.383 220 S HA -0.184 4.258 4.470 -0.047 0.000 0.229 220 S C 1.356 175.922 174.600 -0.056 0.000 1.030 220 S CA 1.325 59.496 58.200 -0.048 0.000 1.002 220 S CB -0.852 62.333 63.200 -0.025 0.000 0.829 220 S HN 0.808 nan 8.310 nan 0.000 0.467 221 E N 1.717 121.890 120.200 -0.045 0.000 2.077 221 E HA -0.098 4.224 4.350 -0.047 0.000 0.193 221 E C 2.429 178.995 176.600 -0.058 0.000 0.989 221 E CA 1.432 57.809 56.400 -0.039 0.000 0.800 221 E CB -0.345 29.340 29.700 -0.024 0.000 0.746 221 E HN 0.683 nan 8.360 nan 0.000 0.452 222 Q N -0.038 119.712 119.800 -0.083 0.000 2.050 222 Q HA -0.110 4.202 4.340 -0.047 0.000 0.202 222 Q C 2.374 178.232 176.000 -0.237 0.000 0.980 222 Q CA 1.388 57.120 55.803 -0.118 0.000 0.840 222 Q CB -0.257 28.400 28.738 -0.135 0.000 0.898 222 Q HN 0.213 nan 8.270 nan 0.000 0.424 223 V N 0.982 120.702 119.914 -0.323 0.000 2.515 223 V HA -0.189 3.903 4.120 -0.047 0.000 0.250 223 V C 1.960 177.930 176.094 -0.206 0.000 1.058 223 V CA 1.164 63.192 62.300 -0.454 0.000 1.064 223 V CB -0.260 31.369 31.823 -0.324 0.000 0.675 223 V HN 0.337 nan 8.190 nan 0.000 0.461 224 L N -0.390 120.772 121.223 -0.101 0.000 2.083 224 L HA -0.203 4.109 4.340 -0.047 0.000 0.209 224 L C 2.628 179.491 176.870 -0.012 0.000 1.083 224 L CA 1.930 56.751 54.840 -0.031 0.000 0.752 224 L CB -0.530 41.517 42.059 -0.020 0.000 0.899 224 L HN 0.297 nan 8.230 nan 0.000 0.433 225 K N -0.925 119.468 120.400 -0.012 0.000 2.217 225 K HA -0.116 4.176 4.320 -0.047 0.000 0.202 225 K C 2.021 178.616 176.600 -0.008 0.000 1.051 225 K CA 0.982 57.265 56.287 -0.007 0.000 0.952 225 K CB -0.094 32.398 32.500 -0.013 0.000 0.736 225 K HN 0.073 nan 8.250 nan 0.000 0.453 226 F N 1.593 121.319 119.950 -0.373 0.000 2.134 226 F HA -0.104 4.404 4.527 -0.032 0.000 0.299 226 F C 1.997 177.605 175.800 -0.319 0.000 1.097 226 F CA 1.242 58.855 58.000 -0.644 0.000 1.264 226 F CB -0.271 37.968 39.000 -1.269 0.000 1.001 226 F HN -0.097 nan 8.300 nan 0.000 0.479 227 R N 0.052 120.593 120.500 0.069 0.000 2.339 227 R HA -0.058 4.254 4.340 -0.047 0.000 0.199 227 R C 1.558 177.934 176.300 0.126 0.000 1.018 227 R CA 0.514 56.749 56.100 0.225 0.000 1.036 227 R CB -0.200 30.214 30.300 0.189 0.000 0.899 227 R HN 0.282 nan 8.270 nan 0.000 0.473 228 K N 0.215 120.646 120.400 0.051 0.000 2.393 228 K HA 0.131 4.423 4.320 -0.047 0.000 0.193 228 K C 0.442 177.040 176.600 -0.002 0.000 1.026 228 K CA 0.025 56.322 56.287 0.016 0.000 1.064 228 K CB 0.332 32.825 32.500 -0.013 0.000 0.833 228 K HN 0.078 nan 8.250 nan 0.000 0.521 229 L N 1.375 122.603 121.223 0.007 0.000 2.476 229 L HA 0.009 4.321 4.340 -0.047 0.000 0.264 229 L C 0.175 177.028 176.870 -0.029 0.000 1.224 229 L CA 0.201 55.035 54.840 -0.010 0.000 0.821 229 L CB 0.272 42.364 42.059 0.056 0.000 1.101 229 L HN 0.148 nan 8.230 nan 0.000 0.488 230 N N -0.212 118.465 118.700 -0.039 0.000 2.272 230 N HA 0.291 5.003 4.740 -0.047 0.000 0.305 230 N C 0.090 175.599 175.510 -0.001 0.000 1.103 230 N CA -0.633 52.397 53.050 -0.033 0.000 0.791 230 N CB 1.723 40.218 38.487 0.014 0.000 1.356 230 N HN 0.416 nan 8.380 nan 0.000 0.486 231 F N 0.288 120.272 119.950 0.057 0.000 2.270 231 F HA -0.021 4.455 4.527 -0.085 0.000 0.295 231 F C 1.629 177.431 175.800 0.002 0.000 1.087 231 F CA -0.031 57.992 58.000 0.038 0.000 1.365 231 F CB 0.188 39.221 39.000 0.054 0.000 1.056 231 F HN 0.515 nan 8.300 nan 0.000 0.506 232 N N 1.268 120.092 118.700 0.207 0.000 2.399 232 N HA 0.123 4.835 4.740 -0.047 0.000 0.250 232 N C 0.186 175.724 175.510 0.047 0.000 1.272 232 N CA 0.228 53.336 53.050 0.097 0.000 0.928 232 N CB 0.606 39.141 38.487 0.079 0.000 1.158 232 N HN 0.050 nan 8.380 nan 0.000 0.463 233 G N -0.805 108.005 108.800 0.016 0.000 2.528 233 G HA2 0.134 4.066 3.960 -0.047 0.000 0.289 233 G HA3 0.134 4.066 3.960 -0.047 0.000 0.289 233 G C -0.418 174.480 174.900 -0.002 0.000 1.192 233 G CA -0.600 44.498 45.100 -0.003 0.000 0.921 233 G HN 0.760 nan 8.290 nan 0.000 0.512 234 E N -0.675 119.519 120.200 -0.011 0.000 2.452 234 E HA 0.286 4.608 4.350 -0.047 0.000 0.261 234 E C 1.388 177.983 176.600 -0.008 0.000 0.987 234 E CA 0.970 57.363 56.400 -0.011 0.000 0.926 234 E CB 0.027 29.717 29.700 -0.017 0.000 0.934 234 E HN 1.097 nan 8.360 nan 0.000 0.452 235 G N 3.314 112.111 108.800 -0.005 0.000 2.184 235 G HA2 -0.297 3.635 3.960 -0.047 0.000 0.264 235 G HA3 -0.297 3.635 3.960 -0.047 0.000 0.264 235 G C -0.080 174.821 174.900 0.001 0.000 0.975 235 G CA 0.611 45.709 45.100 -0.003 0.000 0.642 235 G HN 0.602 nan 8.290 nan 0.000 0.536 236 E N 0.413 120.616 120.200 0.005 0.000 2.232 236 E HA 0.485 4.807 4.350 -0.047 0.000 0.264 236 E C -2.472 174.139 176.600 0.018 0.000 0.973 236 E CA -2.229 54.177 56.400 0.010 0.000 0.849 236 E CB 0.997 30.703 29.700 0.011 0.000 1.198 236 E HN 0.075 nan 8.360 nan 0.000 0.407 237 P HA -0.077 nan 4.420 nan 0.000 0.265 237 P C -0.780 176.546 177.300 0.042 0.000 1.187 237 P CA 0.370 63.488 63.100 0.029 0.000 0.766 237 P CB 0.395 32.112 31.700 0.028 0.000 0.820 238 E N 2.542 122.768 120.200 0.043 0.000 2.290 238 E HA 0.045 4.367 4.350 -0.047 0.000 0.277 238 E C -0.562 176.086 176.600 0.080 0.000 1.035 238 E CA -0.092 56.340 56.400 0.054 0.000 0.873 238 E CB 0.309 30.034 29.700 0.041 0.000 1.029 238 E HN 0.366 nan 8.360 nan 0.000 0.419 239 E N 5.057 125.326 120.200 0.114 0.000 2.267 239 E HA 0.205 4.527 4.350 -0.047 0.000 0.248 239 E C -0.590 176.105 176.600 0.158 0.000 0.899 239 E CA -0.453 56.055 56.400 0.180 0.000 0.764 239 E CB 1.221 31.077 29.700 0.260 0.000 1.227 239 E HN 0.499 nan 8.360 nan 0.000 0.421 240 L N 2.965 124.247 121.223 0.097 0.000 2.525 240 L HA 0.083 4.395 4.340 -0.047 0.000 0.278 240 L C 0.720 177.452 176.870 -0.231 0.000 1.218 240 L CA 0.421 55.260 54.840 -0.001 0.000 0.878 240 L CB 0.191 42.282 42.059 0.053 0.000 1.127 240 L HN 0.530 nan 8.230 nan 0.000 0.492 241 M N 6.255 125.575 119.600 -0.466 0.000 2.557 241 M HA 0.338 4.790 4.480 -0.047 0.000 0.328 241 M C -0.752 175.302 176.300 -0.410 0.000 1.423 241 M CA -0.291 54.325 55.300 -1.141 0.000 1.418 241 M CB -0.114 32.102 32.600 -0.639 0.000 1.381 241 M HN 0.463 nan 8.290 nan 0.000 0.467 242 V N 0.953 120.662 119.914 -0.341 0.000 3.114 242 V HA 0.564 4.656 4.120 -0.047 0.000 0.308 242 V C -0.463 175.638 176.094 0.011 0.000 1.168 242 V CA -0.937 61.332 62.300 -0.052 0.000 1.015 242 V CB 1.962 33.888 31.823 0.171 0.000 1.050 242 V HN 0.733 nan 8.190 nan 0.000 0.433 243 D N 2.149 122.590 120.400 0.067 0.000 2.699 243 D HA -0.151 4.462 4.640 -0.047 0.000 0.239 243 D C 0.192 176.375 176.300 -0.196 0.000 1.136 243 D CA 1.414 55.525 54.000 0.185 0.000 0.668 243 D CB -0.937 39.964 40.800 0.168 0.000 1.060 243 D HN 1.076 nan 8.370 nan 0.000 0.429 244 N N 0.364 118.855 118.700 -0.348 0.000 2.758 244 N HA 0.094 4.806 4.740 -0.047 0.000 0.293 244 N C -0.143 175.047 175.510 -0.535 0.000 1.273 244 N CA -0.604 51.814 53.050 -1.054 0.000 1.022 244 N CB -0.385 37.687 38.487 -0.692 0.000 1.334 244 N HN 0.402 nan 8.380 nan 0.000 0.519 245 W N -0.555 120.612 121.300 -0.221 0.000 2.761 245 W HA 0.548 5.179 4.660 -0.049 0.000 0.340 245 W C -0.479 176.201 176.519 0.267 0.000 1.072 245 W CA -1.086 56.337 57.345 0.129 0.000 1.215 245 W CB 0.739 30.259 29.460 0.099 0.000 1.420 245 W HN -0.117 nan 8.180 nan 0.000 0.519 246 R N 4.263 125.021 120.500 0.430 0.000 2.368 246 R HA 0.392 4.704 4.340 -0.047 0.000 0.302 246 R C -2.097 174.349 176.300 0.242 0.000 1.002 246 R CA -1.513 54.710 56.100 0.204 0.000 0.929 246 R CB 1.499 31.949 30.300 0.250 0.000 1.073 246 R HN 0.193 nan 8.270 nan 0.000 0.464 247 P HA 0.059 nan 4.420 nan 0.000 0.274 247 P C -0.924 176.429 177.300 0.088 0.000 1.256 247 P CA -0.299 62.935 63.100 0.224 0.000 0.795 247 P CB 0.633 32.388 31.700 0.092 0.000 1.038 248 A N 1.935 124.797 122.820 0.069 0.000 2.531 248 A HA 0.112 4.404 4.320 -0.047 0.000 0.236 248 A C 0.526 178.090 177.584 -0.032 0.000 1.062 248 A CA 0.218 52.243 52.037 -0.019 0.000 0.760 248 A CB -0.418 18.567 19.000 -0.025 0.000 0.995 248 A HN 0.454 nan 8.150 nan 0.000 0.501 249 Q N 0.785 120.553 119.800 -0.053 0.000 2.240 249 Q HA 0.472 4.784 4.340 -0.047 0.000 0.260 249 Q C -2.529 173.443 176.000 -0.046 0.000 1.018 249 Q CA -2.105 53.674 55.803 -0.040 0.000 0.898 249 Q CB 0.107 28.834 28.738 -0.018 0.000 1.301 249 Q HN 0.477 nan 8.270 nan 0.000 0.469 250 P HA -0.026 nan 4.420 nan 0.000 0.264 250 P C 0.492 177.772 177.300 -0.033 0.000 1.193 250 P CA -0.020 63.059 63.100 -0.034 0.000 0.763 250 P CB 0.433 32.118 31.700 -0.024 0.000 0.810 251 L N 4.272 125.465 121.223 -0.050 0.000 2.141 251 L HA -0.095 4.217 4.340 -0.047 0.000 0.209 251 L C 1.061 177.923 176.870 -0.014 0.000 1.094 251 L CA 1.574 56.379 54.840 -0.058 0.000 0.763 251 L CB -0.750 41.258 42.059 -0.084 0.000 0.908 251 L HN 0.417 nan 8.230 nan 0.000 0.437 252 K N -0.914 119.480 120.400 -0.010 0.000 1.882 252 K HA -0.400 3.892 4.320 -0.047 0.000 0.199 252 K C 0.562 177.169 176.600 0.012 0.000 1.562 252 K CA 1.690 57.979 56.287 0.004 0.000 0.515 252 K CB -1.339 31.171 32.500 0.017 0.000 0.682 252 K HN 0.427 nan 8.250 nan 0.000 0.843 253 N N 2.067 120.782 118.700 0.024 0.000 3.243 253 N HA 0.017 4.729 4.740 -0.047 0.000 0.310 253 N C -0.911 174.626 175.510 0.044 0.000 1.313 253 N CA 0.044 53.111 53.050 0.029 0.000 1.204 253 N CB 0.079 38.584 38.487 0.030 0.000 1.483 253 N HN 0.150 nan 8.380 nan 0.000 0.553 254 R N 0.565 121.090 120.500 0.042 0.000 2.725 254 R HA 0.255 4.567 4.340 -0.047 0.000 0.277 254 R C -1.186 175.141 176.300 0.045 0.000 0.987 254 R CA -0.718 55.422 56.100 0.066 0.000 0.901 254 R CB 2.246 32.610 30.300 0.106 0.000 1.207 254 R HN 0.268 nan 8.270 nan 0.000 0.463 255 Q N 2.850 122.690 119.800 0.068 0.000 2.340 255 Q HA 0.423 4.735 4.340 -0.047 0.000 0.268 255 Q C -1.060 174.993 176.000 0.088 0.000 1.031 255 Q CA -0.630 55.204 55.803 0.052 0.000 0.804 255 Q CB 1.573 30.338 28.738 0.046 0.000 1.286 255 Q HN 0.556 nan 8.270 nan 0.000 0.448 256 I N 4.108 124.714 120.570 0.059 0.000 2.371 256 I HA 0.263 4.405 4.170 -0.047 0.000 0.290 256 I C -0.064 176.134 176.117 0.134 0.000 1.028 256 I CA -0.547 60.824 61.300 0.117 0.000 1.345 256 I CB 0.785 38.791 38.000 0.009 0.000 1.407 256 I HN 0.342 nan 8.210 nan 0.000 0.501 257 K N 5.223 125.734 120.400 0.184 0.000 2.138 257 K HA 0.720 5.012 4.320 -0.047 0.000 0.263 257 K C -0.599 176.083 176.600 0.135 0.000 0.965 257 K CA -0.584 55.769 56.287 0.110 0.000 0.868 257 K CB 2.174 34.711 32.500 0.062 0.000 1.083 257 K HN 0.657 nan 8.250 nan 0.000 0.443 258 A N 0.836 123.636 122.820 -0.032 0.000 2.324 258 A HA 0.352 4.644 4.320 -0.047 0.000 0.330 258 A C 0.862 178.187 177.584 -0.431 0.000 1.165 258 A CA -0.433 51.445 52.037 -0.265 0.000 0.813 258 A CB 0.727 19.410 19.000 -0.528 0.000 1.197 258 A HN 0.728 nan 8.150 nan 0.000 0.484 259 S N 0.756 116.115 115.700 -0.569 0.000 2.558 259 S HA 0.271 4.713 4.470 -0.047 0.000 0.217 259 S C 0.246 174.838 174.600 -0.013 0.000 0.975 259 S CA 0.341 58.236 58.200 -0.508 0.000 0.912 259 S CB -0.686 61.830 63.200 -1.140 0.000 0.776 259 S HN 1.032 nan 8.310 nan 0.000 0.526 260 F N -0.034 119.893 119.950 -0.038 0.000 2.654 260 F HA 0.860 5.359 4.527 -0.047 0.000 0.334 260 F C -0.259 175.584 175.800 0.072 0.000 1.078 260 F CA -1.643 56.374 58.000 0.027 0.000 0.986 260 F CB 0.972 39.887 39.000 -0.141 0.000 1.362 260 F HN -0.301 nan 8.300 nan 0.000 0.498 261 K N 0.000 120.386 120.400 -0.023 0.000 2.780 261 K HA 0.000 4.292 4.320 -0.047 0.000 0.191 261 K CA 0.000 56.194 56.287 -0.155 0.000 0.838 261 K CB 0.000 32.297 32.500 -0.339 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543