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 3jsl_1_A DATA FIRST_RESID 2 DATA SEQUENCE ADLSSRVNEL HDLLNQYSYE YYVEDNPSVP DSEYDKLLHE LIKIEEEHPE DATA SEQUENCE YKTVDSPTVR VGGEAQASFN KVNHDTPMLS LGNAFNEDDL RKFDQRIREQ DATA SEQUENCE IGNVEYMCEL KIDGLAVSLK YVDGYFVQGL TRGDGTTGED ITENLKTIHA DATA SEQUENCE IPLKMKEPLN VEVRGEAYMP RRSFLRLNEE KEKNDEQLFA NPRNAAAGSL DATA SEQUENCE RQLDSKLTAK RKLSVFIYSV NDFTDFNARS QSEALDELDK LGFTTNKNRA DATA SEQUENCE RVNNIDGVLE YIEKWTSQRE SLPYDIDGIV IKVNDLDQQD EMGFTQKSPR DATA SEQUENCE WAIAYKFP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.629 177.584 0.075 0.000 1.274 2 A CA 0.000 52.066 52.037 0.048 0.000 0.836 2 A CB 0.000 19.079 19.000 0.132 0.000 0.831 3 D N 1.682 122.111 120.400 0.049 0.000 2.455 3 D HA 0.366 5.006 4.640 0.001 0.000 0.234 3 D C 0.375 176.653 176.300 -0.036 0.000 1.224 3 D CA 0.174 54.217 54.000 0.072 0.000 0.999 3 D CB -0.225 40.601 40.800 0.043 0.000 1.072 3 D HN 0.392 nan 8.370 nan 0.000 0.514 4 L N 2.560 123.695 121.223 -0.146 0.000 2.791 4 L HA 0.058 4.399 4.340 0.001 0.000 0.239 4 L C 2.131 178.714 176.870 -0.478 0.000 1.203 4 L CA -0.159 54.423 54.840 -0.429 0.000 1.002 4 L CB -0.203 41.425 42.059 -0.718 0.000 1.295 4 L HN 0.284 nan 8.230 nan 0.000 0.504 5 S N -1.417 114.160 115.700 -0.206 0.000 2.383 5 S HA -0.190 4.281 4.470 0.001 0.000 0.229 5 S C 2.073 176.591 174.600 -0.138 0.000 1.030 5 S CA 1.552 59.689 58.200 -0.105 0.000 1.002 5 S CB -0.232 62.992 63.200 0.039 0.000 0.829 5 S HN 0.393 nan 8.310 nan 0.000 0.467 6 S N 1.755 117.385 115.700 -0.118 0.000 2.356 6 S HA 0.006 4.477 4.470 0.001 0.000 0.223 6 S C 2.052 176.584 174.600 -0.114 0.000 1.032 6 S CA 1.368 59.511 58.200 -0.096 0.000 1.005 6 S CB -0.431 62.726 63.200 -0.072 0.000 0.867 6 S HN 0.509 nan 8.310 nan 0.000 0.449 7 R N 1.496 121.909 120.500 -0.145 0.000 2.075 7 R HA 0.045 4.386 4.340 0.001 0.000 0.232 7 R C 1.998 178.214 176.300 -0.140 0.000 1.126 7 R CA 1.212 57.233 56.100 -0.131 0.000 0.963 7 R CB -1.164 29.051 30.300 -0.141 0.000 0.858 7 R HN 0.281 nan 8.270 nan 0.000 0.435 8 V N 1.607 121.386 119.914 -0.224 0.000 2.287 8 V HA -0.276 3.845 4.120 0.001 0.000 0.248 8 V C 1.783 177.780 176.094 -0.162 0.000 1.053 8 V CA 2.191 64.371 62.300 -0.200 0.000 1.027 8 V CB -0.613 31.007 31.823 -0.338 0.000 0.646 8 V HN 0.377 nan 8.190 nan 0.000 0.447 9 N N -0.128 118.463 118.700 -0.181 0.000 2.188 9 N HA -0.178 4.563 4.740 0.001 0.000 0.184 9 N C 1.882 177.358 175.510 -0.057 0.000 1.018 9 N CA 1.461 54.423 53.050 -0.146 0.000 0.858 9 N CB -0.298 38.120 38.487 -0.115 0.000 0.989 9 N HN 0.649 nan 8.380 nan 0.000 0.426 10 E N 0.986 121.150 120.200 -0.060 0.000 2.038 10 E HA -0.138 4.213 4.350 0.001 0.000 0.195 10 E C 1.991 178.570 176.600 -0.036 0.000 1.000 10 E CA 0.878 57.249 56.400 -0.047 0.000 0.803 10 E CB -0.063 29.607 29.700 -0.050 0.000 0.750 10 E HN 0.246 nan 8.360 nan 0.000 0.448 11 L N 0.057 121.272 121.223 -0.013 0.000 2.046 11 L HA -0.220 4.121 4.340 0.001 0.000 0.208 11 L C 2.625 179.511 176.870 0.027 0.000 1.077 11 L CA 1.394 56.232 54.840 -0.004 0.000 0.747 11 L CB -0.657 41.411 42.059 0.016 0.000 0.896 11 L HN 0.336 nan 8.230 nan 0.000 0.432 12 H N -0.339 118.682 119.070 -0.082 0.000 2.290 12 H HA -0.196 4.360 4.556 0.001 0.000 0.298 12 H C 1.916 177.188 175.328 -0.093 0.000 1.087 12 H CA 1.577 57.586 56.048 -0.066 0.000 1.291 12 H CB 0.051 29.792 29.762 -0.035 0.000 1.369 12 H HN 0.371 nan 8.280 nan 0.000 0.492 13 D N 0.682 121.103 120.400 0.034 0.000 2.106 13 D HA -0.142 4.499 4.640 0.001 0.000 0.191 13 D C 2.490 178.685 176.300 -0.175 0.000 0.997 13 D CA 0.767 54.730 54.000 -0.061 0.000 0.834 13 D CB -0.424 40.338 40.800 -0.063 0.000 0.956 13 D HN 0.283 nan 8.370 nan 0.000 0.448 14 L N 0.058 121.134 121.223 -0.245 0.000 1.994 14 L HA -0.145 4.195 4.340 0.001 0.000 0.208 14 L C 2.657 179.102 176.870 -0.708 0.000 1.071 14 L CA 0.753 55.257 54.840 -0.560 0.000 0.745 14 L CB -0.456 41.340 42.059 -0.438 0.000 0.892 14 L HN 0.032 nan 8.230 nan 0.000 0.431 15 L N -0.257 120.763 121.223 -0.337 0.000 2.083 15 L HA -0.202 4.138 4.340 0.001 0.000 0.209 15 L C 2.393 179.279 176.870 0.025 0.000 1.083 15 L CA 0.922 55.678 54.840 -0.139 0.000 0.752 15 L CB -0.623 41.332 42.059 -0.174 0.000 0.899 15 L HN 0.350 nan 8.230 nan 0.000 0.433 16 N N -0.365 118.305 118.700 -0.049 0.000 2.142 16 N HA -0.220 4.521 4.740 0.001 0.000 0.186 16 N C 1.788 177.317 175.510 0.032 0.000 1.023 16 N CA 1.064 54.123 53.050 0.014 0.000 0.852 16 N CB -0.242 38.231 38.487 -0.023 0.000 0.998 16 N HN 0.427 nan 8.380 nan 0.000 0.424 17 Q N -0.119 119.628 119.800 -0.089 0.000 2.020 17 Q HA -0.174 4.166 4.340 0.001 0.000 0.202 17 Q C 1.433 177.483 176.000 0.083 0.000 0.982 17 Q CA 1.376 57.146 55.803 -0.055 0.000 0.838 17 Q CB -0.141 28.491 28.738 -0.177 0.000 0.899 17 Q HN 0.333 nan 8.270 nan 0.000 0.423 18 Y N 0.435 120.744 120.300 0.015 0.000 2.224 18 Y HA -0.162 4.388 4.550 0.001 0.000 0.289 18 Y C 2.847 178.565 175.900 -0.305 0.000 1.146 18 Y CA 1.142 59.133 58.100 -0.183 0.000 1.182 18 Y CB -1.234 37.147 38.460 -0.131 0.000 0.983 18 Y HN 0.200 nan 8.280 nan 0.000 0.524 19 S N -0.675 115.135 115.700 0.184 0.000 2.359 19 S HA -0.291 4.180 4.470 0.001 0.000 0.224 19 S C 2.085 176.875 174.600 0.317 0.000 1.035 19 S CA 1.380 59.756 58.200 0.293 0.000 1.018 19 S CB -0.745 62.760 63.200 0.508 0.000 0.876 19 S HN 0.515 nan 8.310 nan 0.000 0.448 20 Y N 1.758 122.144 120.300 0.142 0.000 2.200 20 Y HA -0.048 4.503 4.550 0.001 0.000 0.290 20 Y C 2.261 178.223 175.900 0.103 0.000 1.137 20 Y CA 2.188 60.358 58.100 0.116 0.000 1.163 20 Y CB -0.379 38.117 38.460 0.060 0.000 0.988 20 Y HN 0.406 nan 8.280 nan 0.000 0.518 21 E N -1.066 119.263 120.200 0.215 0.000 2.077 21 E HA -0.236 4.115 4.350 0.001 0.000 0.193 21 E C 1.906 178.572 176.600 0.111 0.000 0.989 21 E CA 1.381 57.872 56.400 0.152 0.000 0.800 21 E CB -0.346 29.462 29.700 0.180 0.000 0.746 21 E HN 0.466 nan 8.360 nan 0.000 0.452 22 Y N -0.663 119.534 120.300 -0.171 0.000 2.109 22 Y HA -0.189 4.361 4.550 0.001 0.000 0.285 22 Y C 1.940 177.521 175.900 -0.530 0.000 1.131 22 Y CA 1.002 58.815 58.100 -0.479 0.000 1.121 22 Y CB -0.742 37.175 38.460 -0.904 0.000 0.987 22 Y HN 0.150 nan 8.280 nan 0.000 0.495 23 Y N -2.126 118.184 120.300 0.016 0.000 2.497 23 Y HA 0.112 4.662 4.550 0.001 0.000 0.265 23 Y C 1.928 177.748 175.900 -0.133 0.000 1.111 23 Y CA 0.158 58.214 58.100 -0.074 0.000 1.288 23 Y CB 0.043 38.460 38.460 -0.072 0.000 1.082 23 Y HN -0.178 nan 8.280 nan 0.000 0.536 24 V N -1.140 118.700 119.914 -0.124 0.000 2.870 24 V HA -0.020 4.101 4.120 0.001 0.000 0.232 24 V C 1.613 177.558 176.094 -0.247 0.000 1.161 24 V CA 0.598 62.712 62.300 -0.311 0.000 1.204 24 V CB -0.179 31.138 31.823 -0.843 0.000 1.003 24 V HN 0.044 nan 8.190 nan 0.000 0.499 25 E N 0.242 120.262 120.200 -0.300 0.000 2.268 25 E HA -0.177 4.173 4.350 0.001 0.000 0.195 25 E C 0.513 177.107 176.600 -0.010 0.000 0.995 25 E CA 0.849 57.201 56.400 -0.080 0.000 0.836 25 E CB 0.008 29.716 29.700 0.014 0.000 0.763 25 E HN 0.593 nan 8.360 nan 0.000 0.491 26 D N 0.906 121.288 120.400 -0.031 0.000 2.689 26 D HA -0.208 4.432 4.640 0.001 0.000 0.237 26 D C -1.145 175.153 176.300 -0.003 0.000 1.148 26 D CA 0.738 54.724 54.000 -0.024 0.000 0.656 26 D CB -1.351 39.457 40.800 0.013 0.000 1.050 26 D HN 0.201 nan 8.370 nan 0.000 0.426 27 N N 0.308 119.021 118.700 0.023 0.000 2.751 27 N HA 0.356 5.097 4.740 0.001 0.000 0.238 27 N C -2.941 172.622 175.510 0.088 0.000 1.351 27 N CA -1.320 51.756 53.050 0.043 0.000 0.751 27 N CB 1.138 39.658 38.487 0.055 0.000 1.342 27 N HN -0.110 nan 8.380 nan 0.000 0.540 28 P HA 0.148 nan 4.420 nan 0.000 0.269 28 P C 0.347 177.723 177.300 0.127 0.000 1.215 28 P CA -0.119 63.112 63.100 0.218 0.000 0.780 28 P CB 1.055 32.837 31.700 0.136 0.000 0.898 29 S N 0.492 116.262 115.700 0.116 0.000 2.524 29 S HA 0.211 4.681 4.470 0.001 0.000 0.222 29 S C 0.502 175.093 174.600 -0.016 0.000 1.040 29 S CA 0.148 58.382 58.200 0.057 0.000 0.915 29 S CB -0.394 62.864 63.200 0.096 0.000 0.831 29 S HN 0.361 nan 8.310 nan 0.000 0.492 30 V N -0.610 119.249 119.914 -0.092 0.000 2.962 30 V HA 0.786 4.907 4.120 0.001 0.000 0.313 30 V C -3.089 172.996 176.094 -0.016 0.000 1.099 30 V CA -2.607 59.594 62.300 -0.163 0.000 0.971 30 V CB 1.590 33.114 31.823 -0.499 0.000 1.028 30 V HN 0.090 nan 8.190 nan 0.000 0.430 31 P HA 0.310 nan 4.420 nan 0.000 0.274 31 P C -0.049 177.309 177.300 0.095 0.000 1.246 31 P CA -0.001 63.113 63.100 0.023 0.000 0.795 31 P CB 0.895 32.596 31.700 0.001 0.000 1.006 32 D N 0.226 120.672 120.400 0.077 0.000 2.133 32 D HA -0.175 4.466 4.640 0.001 0.000 0.195 32 D C 2.027 178.427 176.300 0.167 0.000 0.997 32 D CA 2.159 56.245 54.000 0.144 0.000 0.840 32 D CB -0.693 40.130 40.800 0.039 0.000 0.947 32 D HN 0.489 nan 8.370 nan 0.000 0.452 33 S N 0.402 116.161 115.700 0.098 0.000 2.392 33 S HA -0.281 4.189 4.470 0.001 0.000 0.232 33 S C 1.962 176.619 174.600 0.096 0.000 1.041 33 S CA 1.719 59.974 58.200 0.092 0.000 1.026 33 S CB -0.272 62.963 63.200 0.059 0.000 0.845 33 S HN 0.173 nan 8.310 nan 0.000 0.465 34 E N 0.511 120.754 120.200 0.073 0.000 2.046 34 E HA -0.072 4.279 4.350 0.001 0.000 0.190 34 E C 1.865 178.515 176.600 0.084 0.000 0.982 34 E CA 1.123 57.550 56.400 0.044 0.000 0.800 34 E CB -0.776 28.895 29.700 -0.048 0.000 0.756 34 E HN 0.686 nan 8.360 nan 0.000 0.449 35 Y N 1.286 121.588 120.300 0.003 0.000 2.128 35 Y HA -0.254 4.296 4.550 0.001 0.000 0.284 35 Y C 1.663 177.608 175.900 0.075 0.000 1.154 35 Y CA 2.397 60.548 58.100 0.085 0.000 1.149 35 Y CB -0.189 38.337 38.460 0.110 0.000 0.976 35 Y HN 0.111 nan 8.280 nan 0.000 0.505 36 D N 0.003 120.520 120.400 0.195 0.000 2.117 36 D HA -0.179 4.462 4.640 0.001 0.000 0.198 36 D C 2.088 178.367 176.300 -0.034 0.000 0.982 36 D CA 1.454 55.480 54.000 0.044 0.000 0.828 36 D CB -0.386 40.496 40.800 0.135 0.000 0.967 36 D HN 0.377 nan 8.370 nan 0.000 0.464 37 K N 0.661 121.108 120.400 0.079 0.000 2.032 37 K HA -0.123 4.198 4.320 0.001 0.000 0.209 37 K C 2.233 178.855 176.600 0.036 0.000 1.048 37 K CA 0.919 57.268 56.287 0.103 0.000 0.927 37 K CB -0.180 32.371 32.500 0.086 0.000 0.712 37 K HN 0.093 nan 8.250 nan 0.000 0.441 38 L N 0.737 121.943 121.223 -0.029 0.000 2.093 38 L HA -0.178 4.163 4.340 0.001 0.000 0.208 38 L C 2.539 179.324 176.870 -0.141 0.000 1.085 38 L CA 0.437 55.237 54.840 -0.067 0.000 0.755 38 L CB -0.464 41.564 42.059 -0.052 0.000 0.904 38 L HN 0.271 nan 8.230 nan 0.000 0.435 39 L N -0.368 120.684 121.223 -0.284 0.000 2.017 39 L HA -0.236 4.104 4.340 0.001 0.000 0.208 39 L C 2.420 179.210 176.870 -0.134 0.000 1.073 39 L CA 1.948 56.614 54.840 -0.291 0.000 0.745 39 L CB -0.667 41.150 42.059 -0.403 0.000 0.894 39 L HN 0.210 nan 8.230 nan 0.000 0.432 40 H N -1.046 118.012 119.070 -0.021 0.000 2.387 40 H HA -0.188 4.368 4.556 0.001 0.000 0.299 40 H C 2.167 177.499 175.328 0.006 0.000 1.099 40 H CA 1.478 57.532 56.048 0.009 0.000 1.315 40 H CB 0.162 29.938 29.762 0.023 0.000 1.380 40 H HN 0.529 nan 8.280 nan 0.000 0.513 41 E N 0.525 120.788 120.200 0.105 0.000 2.051 41 E HA -0.184 4.167 4.350 0.001 0.000 0.192 41 E C 2.043 178.669 176.600 0.044 0.000 0.991 41 E CA 0.851 57.288 56.400 0.061 0.000 0.799 41 E CB -0.011 29.707 29.700 0.029 0.000 0.748 41 E HN 0.274 nan 8.360 nan 0.000 0.449 42 L N 1.120 122.355 121.223 0.019 0.000 2.046 42 L HA -0.129 4.211 4.340 0.001 0.000 0.208 42 L C 2.121 179.025 176.870 0.055 0.000 1.077 42 L CA 1.463 56.319 54.840 0.026 0.000 0.747 42 L CB -0.365 41.691 42.059 -0.005 0.000 0.896 42 L HN 0.241 nan 8.230 nan 0.000 0.432 43 I N -0.380 120.224 120.570 0.056 0.000 2.208 43 I HA -0.356 3.814 4.170 0.001 0.000 0.245 43 I C 2.578 178.747 176.117 0.087 0.000 1.097 43 I CA 1.798 63.145 61.300 0.077 0.000 1.363 43 I CB -0.418 37.642 38.000 0.101 0.000 1.051 43 I HN 0.342 nan 8.210 nan 0.000 0.413 44 K N 1.580 122.034 120.400 0.090 0.000 2.057 44 K HA -0.169 4.152 4.320 0.001 0.000 0.207 44 K C 2.137 178.804 176.600 0.112 0.000 1.049 44 K CA 1.419 57.757 56.287 0.085 0.000 0.931 44 K CB -0.088 32.457 32.500 0.075 0.000 0.714 44 K HN 0.229 nan 8.250 nan 0.000 0.440 45 I N 1.447 122.090 120.570 0.122 0.000 2.127 45 I HA -0.297 3.873 4.170 0.001 0.000 0.241 45 I C 2.150 178.405 176.117 0.230 0.000 1.075 45 I CA 1.664 63.075 61.300 0.185 0.000 1.334 45 I CB -0.317 37.721 38.000 0.064 0.000 1.040 45 I HN 0.305 nan 8.210 nan 0.000 0.405 46 E N 0.475 120.775 120.200 0.165 0.000 2.153 46 E HA -0.225 4.126 4.350 0.001 0.000 0.194 46 E C 2.049 178.719 176.600 0.116 0.000 0.988 46 E CA 1.021 57.519 56.400 0.164 0.000 0.811 46 E CB -0.074 29.703 29.700 0.128 0.000 0.746 46 E HN 0.557 nan 8.360 nan 0.000 0.466 47 E N 0.770 121.022 120.200 0.087 0.000 2.072 47 E HA -0.169 4.182 4.350 0.001 0.000 0.191 47 E C 1.812 178.413 176.600 0.002 0.000 0.985 47 E CA 0.988 57.414 56.400 0.044 0.000 0.801 47 E CB 0.060 29.782 29.700 0.037 0.000 0.750 47 E HN 0.310 nan 8.360 nan 0.000 0.452 48 E N -0.389 119.800 120.200 -0.019 0.000 2.318 48 E HA 0.001 4.352 4.350 0.001 0.000 0.193 48 E C 0.223 176.536 176.600 -0.477 0.000 0.998 48 E CA 0.439 56.706 56.400 -0.223 0.000 0.859 48 E CB 0.334 29.890 29.700 -0.239 0.000 0.812 48 E HN 0.319 nan 8.360 nan 0.000 0.492 49 H N 0.488 119.622 119.070 0.107 0.000 2.380 49 H HA 0.138 4.694 4.556 0.001 0.000 0.231 49 H C -2.026 173.397 175.328 0.158 0.000 1.415 49 H CA -1.576 54.571 56.048 0.165 0.000 1.433 49 H CB 0.881 30.830 29.762 0.312 0.000 1.544 49 H HN 0.088 nan 8.280 nan 0.000 0.503 50 P HA -0.156 nan 4.420 nan 0.000 0.230 50 P C 1.410 178.727 177.300 0.028 0.000 1.158 50 P CA 0.816 63.963 63.100 0.078 0.000 0.769 50 P CB 0.384 32.101 31.700 0.029 0.000 0.807 51 E N -0.156 120.018 120.200 -0.044 0.000 2.333 51 E HA -0.200 4.150 4.350 0.001 0.000 0.198 51 E C 0.883 177.296 176.600 -0.311 0.000 1.007 51 E CA 1.120 57.397 56.400 -0.205 0.000 0.845 51 E CB -1.056 28.459 29.700 -0.309 0.000 0.766 51 E HN 0.312 nan 8.360 nan 0.000 0.507 52 Y N 1.432 121.762 120.300 0.050 0.000 2.511 52 Y HA 0.202 4.753 4.550 0.001 0.000 0.279 52 Y C 0.849 176.784 175.900 0.059 0.000 1.157 52 Y CA -0.042 58.080 58.100 0.037 0.000 1.300 52 Y CB 0.177 38.660 38.460 0.038 0.000 1.052 52 Y HN -0.158 nan 8.280 nan 0.000 0.529 53 K N 1.217 121.704 120.400 0.145 0.000 2.436 53 K HA 0.204 4.525 4.320 0.001 0.000 0.275 53 K C 0.369 177.025 176.600 0.093 0.000 0.999 53 K CA 0.449 56.807 56.287 0.119 0.000 0.980 53 K CB 0.394 32.935 32.500 0.070 0.000 0.919 53 K HN 0.112 nan 8.250 nan 0.000 0.484 54 T N -2.542 112.081 114.554 0.115 0.000 2.883 54 T HA 0.174 4.524 4.350 0.001 0.000 0.301 54 T C 0.979 175.722 174.700 0.072 0.000 1.158 54 T CA -0.771 61.386 62.100 0.095 0.000 1.007 54 T CB 1.273 70.240 68.868 0.167 0.000 1.186 54 T HN 0.295 nan 8.240 nan 0.000 0.499 55 V N -0.754 119.177 119.914 0.028 0.000 2.568 55 V HA -0.022 4.099 4.120 0.001 0.000 0.253 55 V C 1.183 177.325 176.094 0.080 0.000 1.072 55 V CA 2.029 64.338 62.300 0.014 0.000 1.084 55 V CB -1.080 30.700 31.823 -0.071 0.000 0.676 55 V HN 0.976 nan 8.190 nan 0.000 0.469 56 D N 0.098 120.583 120.400 0.142 0.000 2.501 56 D HA 0.192 4.833 4.640 0.001 0.000 0.226 56 D C 0.830 177.169 176.300 0.065 0.000 1.198 56 D CA 0.326 54.418 54.000 0.153 0.000 0.830 56 D CB -0.038 40.914 40.800 0.254 0.000 1.014 56 D HN 0.467 nan 8.370 nan 0.000 0.496 57 S N 1.069 116.791 115.700 0.037 0.000 2.560 57 S HA 0.122 4.593 4.470 0.001 0.000 0.284 57 S C -1.376 173.113 174.600 -0.185 0.000 1.327 57 S CA -0.827 57.284 58.200 -0.148 0.000 1.055 57 S CB 1.188 64.378 63.200 -0.016 0.000 0.868 57 S HN -0.157 nan 8.310 nan 0.000 0.506 58 P HA -0.120 nan 4.420 nan 0.000 0.218 58 P C 1.499 178.745 177.300 -0.090 0.000 1.146 58 P CA 1.609 64.615 63.100 -0.157 0.000 0.813 58 P CB -0.291 31.308 31.700 -0.169 0.000 0.778 59 T N -4.264 110.240 114.554 -0.083 0.000 3.007 59 T HA -0.073 4.277 4.350 0.001 0.000 0.270 59 T C 1.692 176.380 174.700 -0.020 0.000 1.107 59 T CA 0.650 62.733 62.100 -0.028 0.000 1.118 59 T CB -1.383 67.485 68.868 -0.001 0.000 0.889 59 T HN -0.096 nan 8.240 nan 0.000 0.506 60 V N 1.881 121.773 119.914 -0.036 0.000 2.469 60 V HA -0.150 3.971 4.120 0.001 0.000 0.251 60 V C 2.882 178.947 176.094 -0.049 0.000 1.064 60 V CA 1.495 63.778 62.300 -0.029 0.000 1.066 60 V CB -0.656 31.157 31.823 -0.018 0.000 0.667 60 V HN 0.452 nan 8.190 nan 0.000 0.461 61 R N -0.138 120.304 120.500 -0.097 0.000 2.189 61 R HA -0.019 4.321 4.340 0.001 0.000 0.223 61 R C 2.028 178.304 176.300 -0.041 0.000 1.092 61 R CA 0.774 56.776 56.100 -0.162 0.000 0.989 61 R CB -0.995 29.060 30.300 -0.408 0.000 0.876 61 R HN 0.474 nan 8.270 nan 0.000 0.457 62 V N 0.151 120.069 119.914 0.006 0.000 2.970 62 V HA 0.037 4.158 4.120 0.001 0.000 0.260 62 V C 1.222 177.335 176.094 0.032 0.000 1.100 62 V CA 1.060 63.385 62.300 0.041 0.000 1.122 62 V CB -1.005 30.849 31.823 0.052 0.000 0.721 62 V HN 0.616 nan 8.190 nan 0.000 0.483 63 G N -0.965 107.844 108.800 0.014 0.000 2.756 63 G HA2 0.302 4.263 3.960 0.001 0.000 0.678 63 G HA3 0.302 4.263 3.960 0.001 0.000 0.678 63 G C -0.091 174.821 174.900 0.020 0.000 1.349 63 G CA -0.352 44.758 45.100 0.017 0.000 0.847 63 G HN 1.016 nan 8.290 nan 0.000 0.548 64 G N -2.001 106.810 108.800 0.018 0.000 2.846 64 G HA2 0.682 4.643 3.960 0.001 0.000 0.299 64 G HA3 0.682 4.643 3.960 0.001 0.000 0.299 64 G C 0.394 175.305 174.900 0.019 0.000 1.242 64 G CA 0.747 45.858 45.100 0.018 0.000 0.800 64 G HN 0.634 nan 8.290 nan 0.000 0.538 65 E N -0.100 120.109 120.200 0.015 0.000 2.122 65 E HA 0.133 4.483 4.350 0.001 0.000 0.190 65 E C 1.580 178.189 176.600 0.014 0.000 0.977 65 E CA 0.651 57.060 56.400 0.016 0.000 0.820 65 E CB -0.012 29.695 29.700 0.012 0.000 0.770 65 E HN 0.527 nan 8.360 nan 0.000 0.462 66 A N 2.142 124.965 122.820 0.005 0.000 2.540 66 A HA 0.017 4.337 4.320 0.001 0.000 0.239 66 A C 0.135 177.724 177.584 0.009 0.000 1.061 66 A CA 0.311 52.348 52.037 0.000 0.000 0.758 66 A CB 0.097 19.087 19.000 -0.016 0.000 0.991 66 A HN 0.063 nan 8.150 nan 0.000 0.502 67 Q N 0.942 120.754 119.800 0.021 0.000 2.245 67 Q HA 0.543 4.884 4.340 0.001 0.000 0.256 67 Q C 0.204 176.221 176.000 0.029 0.000 0.942 67 Q CA -0.591 55.241 55.803 0.048 0.000 0.896 67 Q CB 1.850 30.637 28.738 0.081 0.000 1.272 67 Q HN 0.952 nan 8.270 nan 0.000 0.442 68 A N 1.338 124.165 122.820 0.011 0.000 2.587 68 A HA -0.013 4.307 4.320 0.001 0.000 0.235 68 A C 1.156 178.754 177.584 0.024 0.000 1.044 68 A CA 0.597 52.567 52.037 -0.111 0.000 0.754 68 A CB 0.078 18.848 19.000 -0.384 0.000 0.968 68 A HN 0.920 nan 8.150 nan 0.000 0.509 69 S N 2.128 117.810 115.700 -0.031 0.000 2.436 69 S HA -0.006 4.465 4.470 0.001 0.000 0.228 69 S C 0.774 175.509 174.600 0.224 0.000 1.014 69 S CA 1.088 59.335 58.200 0.079 0.000 0.950 69 S CB -0.760 62.447 63.200 0.011 0.000 0.784 69 S HN 1.289 nan 8.310 nan 0.000 0.504 70 F N 0.746 120.690 119.950 -0.010 0.000 2.973 70 F HA -0.191 4.336 4.527 0.001 0.000 0.299 70 F C 0.219 176.012 175.800 -0.012 0.000 0.737 70 F CA 0.473 58.470 58.000 -0.005 0.000 1.151 70 F CB -2.560 36.442 39.000 0.003 0.000 1.440 70 F HN 0.201 nan 8.300 nan 0.000 0.367 71 N N 1.982 120.729 118.700 0.078 0.000 2.395 71 N HA 0.026 4.766 4.740 0.001 0.000 0.246 71 N C 0.350 175.866 175.510 0.010 0.000 1.246 71 N CA 0.229 53.301 53.050 0.037 0.000 0.879 71 N CB 0.448 38.936 38.487 0.002 0.000 1.098 71 N HN 0.015 nan 8.380 nan 0.000 0.444 72 K N 1.390 121.794 120.400 0.007 0.000 2.383 72 K HA 0.232 4.553 4.320 0.001 0.000 0.286 72 K C -0.594 175.977 176.600 -0.049 0.000 1.051 72 K CA -0.171 56.105 56.287 -0.018 0.000 0.974 72 K CB 0.346 32.842 32.500 -0.008 0.000 0.968 72 K HN 0.202 nan 8.250 nan 0.000 0.475 73 V N 3.430 123.290 119.914 -0.090 0.000 2.638 73 V HA 0.189 4.310 4.120 0.001 0.000 0.306 73 V C -0.193 175.790 176.094 -0.186 0.000 1.052 73 V CA -1.266 60.967 62.300 -0.112 0.000 0.885 73 V CB 2.027 33.786 31.823 -0.107 0.000 0.999 73 V HN 0.607 nan 8.190 nan 0.000 0.424 74 N N 2.955 121.572 118.700 -0.138 0.000 2.513 74 N HA 0.209 4.950 4.740 0.001 0.000 0.268 74 N C -0.008 175.409 175.510 -0.155 0.000 1.180 74 N CA -0.179 52.782 53.050 -0.149 0.000 0.948 74 N CB 0.304 38.759 38.487 -0.054 0.000 1.083 74 N HN 0.609 nan 8.380 nan 0.000 0.455 75 H N 1.008 120.082 119.070 0.006 0.000 2.852 75 H HA -0.024 4.532 4.556 0.001 0.000 0.362 75 H C 0.508 175.839 175.328 0.005 0.000 1.122 75 H CA 0.136 56.188 56.048 0.007 0.000 1.419 75 H CB 0.863 30.632 29.762 0.012 0.000 1.401 75 H HN 0.500 nan 8.280 nan 0.000 0.609 76 D N 0.949 121.430 120.400 0.134 0.000 2.123 76 D HA -0.071 4.569 4.640 0.001 0.000 0.196 76 D C 0.118 176.457 176.300 0.066 0.000 0.992 76 D CA 1.533 55.577 54.000 0.074 0.000 0.833 76 D CB 0.200 41.034 40.800 0.058 0.000 0.954 76 D HN 0.395 nan 8.370 nan 0.000 0.455 77 T N 1.195 115.794 114.554 0.076 0.000 2.881 77 T HA 0.390 4.740 4.350 0.001 0.000 0.291 77 T C -2.683 172.045 174.700 0.046 0.000 0.990 77 T CA -1.434 60.691 62.100 0.041 0.000 0.976 77 T CB 2.513 71.386 68.868 0.009 0.000 0.970 77 T HN -0.242 nan 8.240 nan 0.000 0.438 78 P HA 0.160 nan 4.420 nan 0.000 0.267 78 P C -0.304 176.988 177.300 -0.013 0.000 1.200 78 P CA -0.073 63.057 63.100 0.051 0.000 0.772 78 P CB 0.386 32.108 31.700 0.037 0.000 0.855 79 M N 2.046 121.610 119.600 -0.060 0.000 2.250 79 M HA 0.220 4.700 4.480 0.001 0.000 0.344 79 M C 0.340 176.658 176.300 0.030 0.000 1.150 79 M CA -0.464 54.806 55.300 -0.050 0.000 1.147 79 M CB 0.206 32.729 32.600 -0.129 0.000 1.498 79 M HN 0.144 nan 8.290 nan 0.000 0.461 80 L N 0.976 122.248 121.223 0.082 0.000 2.467 80 L HA 0.187 4.528 4.340 0.001 0.000 0.270 80 L C 0.522 177.418 176.870 0.043 0.000 1.205 80 L CA -0.129 54.774 54.840 0.105 0.000 0.828 80 L CB 0.481 42.618 42.059 0.130 0.000 1.101 80 L HN 0.685 nan 8.230 nan 0.000 0.479 81 S N 2.148 117.865 115.700 0.029 0.000 2.498 81 S HA 0.563 5.034 4.470 0.001 0.000 0.317 81 S C -0.732 173.829 174.600 -0.066 0.000 1.090 81 S CA -0.743 57.449 58.200 -0.013 0.000 1.089 81 S CB 0.771 63.973 63.200 0.004 0.000 0.997 81 S HN 0.328 nan 8.310 nan 0.000 0.470 82 L N 4.368 125.523 121.223 -0.114 0.000 2.334 82 L HA 0.597 4.937 4.340 0.001 0.000 0.277 82 L C 1.262 178.028 176.870 -0.173 0.000 1.075 82 L CA 0.197 54.926 54.840 -0.185 0.000 0.804 82 L CB 0.921 42.846 42.059 -0.223 0.000 1.174 82 L HN 0.864 nan 8.230 nan 0.000 0.438 83 G N 2.157 110.840 108.800 -0.195 0.000 2.544 83 G HA2 0.213 4.173 3.960 0.001 0.000 0.242 83 G HA3 0.213 4.173 3.960 0.001 0.000 0.242 83 G C -0.144 174.591 174.900 -0.274 0.000 1.247 83 G CA -0.449 44.538 45.100 -0.188 0.000 0.840 83 G HN 0.612 nan 8.290 nan 0.000 0.578 84 N N -0.541 117.970 118.700 -0.314 0.000 2.430 84 N HA 0.634 5.375 4.740 0.001 0.000 0.298 84 N C -0.375 174.729 175.510 -0.677 0.000 1.130 84 N CA -0.278 52.456 53.050 -0.527 0.000 0.894 84 N CB 2.112 40.236 38.487 -0.604 0.000 1.209 84 N HN 0.691 nan 8.380 nan 0.000 0.503 85 A N 0.626 122.984 122.820 -0.771 0.000 2.365 85 A HA 0.694 5.015 4.320 0.001 0.000 0.318 85 A C -0.771 176.321 177.584 -0.820 0.000 1.091 85 A CA -0.469 51.196 52.037 -0.620 0.000 0.763 85 A CB 0.483 19.317 19.000 -0.276 0.000 1.248 85 A HN 0.584 nan 8.150 nan 0.000 0.442 86 F N 0.587 120.493 119.950 -0.073 0.000 2.728 86 F HA 0.204 4.731 4.527 0.000 0.000 0.314 86 F C 0.661 176.501 175.800 0.067 0.000 1.094 86 F CA -0.006 57.922 58.000 -0.120 0.000 1.217 86 F CB 0.255 39.196 39.000 -0.099 0.000 1.056 86 F HN 0.716 nan 8.300 nan 0.000 0.577 87 N N -1.809 117.055 118.700 0.274 0.000 3.179 87 N HA 0.080 4.820 4.740 0.001 0.000 0.250 87 N C 0.381 175.971 175.510 0.132 0.000 1.507 87 N CA -0.632 52.564 53.050 0.244 0.000 0.883 87 N CB 0.400 38.987 38.487 0.166 0.000 1.435 87 N HN -0.065 nan 8.380 nan 0.000 0.532 88 E N -0.531 119.712 120.200 0.071 0.000 2.085 88 E HA -0.238 4.113 4.350 0.001 0.000 0.194 88 E C 0.108 176.724 176.600 0.027 0.000 0.994 88 E CA 1.771 58.181 56.400 0.016 0.000 0.801 88 E CB -0.170 29.535 29.700 0.009 0.000 0.743 88 E HN 0.531 nan 8.360 nan 0.000 0.453 89 D N 0.994 121.420 120.400 0.044 0.000 2.106 89 D HA -0.188 4.452 4.640 0.001 0.000 0.191 89 D C 1.623 177.949 176.300 0.044 0.000 0.997 89 D CA 1.317 55.342 54.000 0.043 0.000 0.834 89 D CB -0.507 40.321 40.800 0.048 0.000 0.956 89 D HN 0.253 nan 8.370 nan 0.000 0.448 90 D N 0.298 120.727 120.400 0.049 0.000 2.116 90 D HA -0.117 4.524 4.640 0.001 0.000 0.193 90 D C 2.360 178.675 176.300 0.026 0.000 0.998 90 D CA 0.527 54.544 54.000 0.028 0.000 0.836 90 D CB -0.362 40.435 40.800 -0.005 0.000 0.951 90 D HN 0.241 nan 8.370 nan 0.000 0.449 91 L N 0.104 121.331 121.223 0.007 0.000 2.156 91 L HA -0.044 4.296 4.340 0.001 0.000 0.208 91 L C 2.567 179.483 176.870 0.077 0.000 1.095 91 L CA 0.786 55.627 54.840 0.001 0.000 0.770 91 L CB -0.171 41.839 42.059 -0.082 0.000 0.914 91 L HN -0.077 nan 8.230 nan 0.000 0.439 92 R N 0.146 120.675 120.500 0.048 0.000 2.092 92 R HA -0.176 4.165 4.340 0.001 0.000 0.231 92 R C 2.295 178.631 176.300 0.061 0.000 1.119 92 R CA 1.213 57.343 56.100 0.050 0.000 0.970 92 R CB -0.163 30.156 30.300 0.031 0.000 0.864 92 R HN 0.246 nan 8.270 nan 0.000 0.440 93 K N 0.240 120.681 120.400 0.069 0.000 2.057 93 K HA -0.166 4.155 4.320 0.001 0.000 0.206 93 K C 1.865 178.515 176.600 0.083 0.000 1.050 93 K CA 1.271 57.595 56.287 0.062 0.000 0.935 93 K CB -0.186 32.349 32.500 0.058 0.000 0.715 93 K HN 0.025 nan 8.250 nan 0.000 0.439 94 F N 2.069 121.994 119.950 -0.041 0.000 2.069 94 F HA -0.244 4.283 4.527 0.001 0.000 0.298 94 F C 1.860 177.655 175.800 -0.008 0.000 1.113 94 F CA 2.315 60.287 58.000 -0.048 0.000 1.214 94 F CB -0.713 38.229 39.000 -0.096 0.000 0.978 94 F HN 0.187 nan 8.300 nan 0.000 0.474 95 D N -0.301 120.090 120.400 -0.016 0.000 2.104 95 D HA -0.294 4.346 4.640 0.001 0.000 0.194 95 D C 2.269 178.533 176.300 -0.060 0.000 0.994 95 D CA 1.881 55.853 54.000 -0.045 0.000 0.830 95 D CB -0.478 40.370 40.800 0.081 0.000 0.959 95 D HN 0.582 nan 8.370 nan 0.000 0.452 96 Q N -0.105 119.678 119.800 -0.029 0.000 2.084 96 Q HA -0.241 4.100 4.340 0.001 0.000 0.202 96 Q C 2.327 178.294 176.000 -0.056 0.000 0.978 96 Q CA 1.734 57.522 55.803 -0.026 0.000 0.844 96 Q CB -0.149 28.587 28.738 -0.005 0.000 0.898 96 Q HN 0.419 nan 8.270 nan 0.000 0.426 97 R N -0.276 120.176 120.500 -0.080 0.000 2.148 97 R HA -0.070 4.271 4.340 0.001 0.000 0.227 97 R C 2.041 178.269 176.300 -0.120 0.000 1.103 97 R CA 1.501 57.550 56.100 -0.085 0.000 0.983 97 R CB -0.548 29.711 30.300 -0.068 0.000 0.874 97 R HN 0.302 nan 8.270 nan 0.000 0.451 98 I N 1.132 121.584 120.570 -0.196 0.000 2.202 98 I HA -0.171 4.000 4.170 0.001 0.000 0.242 98 I C 2.420 178.472 176.117 -0.109 0.000 1.091 98 I CA 1.340 62.532 61.300 -0.180 0.000 1.368 98 I CB -0.175 37.671 38.000 -0.257 0.000 1.058 98 I HN 0.157 nan 8.210 nan 0.000 0.410 99 R N 0.543 120.991 120.500 -0.087 0.000 2.193 99 R HA -0.076 4.265 4.340 0.001 0.000 0.213 99 R C 1.890 178.161 176.300 -0.049 0.000 1.055 99 R CA 0.738 56.800 56.100 -0.063 0.000 0.995 99 R CB -0.177 30.099 30.300 -0.041 0.000 0.893 99 R HN 0.471 nan 8.270 nan 0.000 0.459 100 E N 0.599 120.771 120.200 -0.046 0.000 2.208 100 E HA -0.176 4.174 4.350 0.001 0.000 0.193 100 E C 1.932 178.511 176.600 -0.035 0.000 0.988 100 E CA 0.773 57.153 56.400 -0.035 0.000 0.828 100 E CB 0.160 29.843 29.700 -0.028 0.000 0.763 100 E HN 0.315 nan 8.360 nan 0.000 0.478 101 Q N 0.300 120.074 119.800 -0.043 0.000 2.324 101 Q HA 0.010 4.350 4.340 0.001 0.000 0.207 101 Q C 1.944 177.919 176.000 -0.041 0.000 0.928 101 Q CA 0.690 56.470 55.803 -0.037 0.000 0.890 101 Q CB 0.529 29.246 28.738 -0.035 0.000 1.001 101 Q HN 0.395 nan 8.270 nan 0.000 0.517 102 I N -4.802 115.735 120.570 -0.055 0.000 4.439 102 I HA 0.524 4.694 4.170 0.001 0.000 0.331 102 I C 0.659 176.735 176.117 -0.068 0.000 1.345 102 I CA 0.133 61.396 61.300 -0.061 0.000 1.193 102 I CB 1.373 39.331 38.000 -0.069 0.000 1.221 102 I HN 0.146 nan 8.210 nan 0.000 0.429 103 G N 2.205 110.964 108.800 -0.068 0.000 2.526 103 G HA2 -0.195 3.765 3.960 0.001 0.000 0.250 103 G HA3 -0.195 3.765 3.960 0.001 0.000 0.250 103 G C -1.251 173.597 174.900 -0.088 0.000 1.289 103 G CA -0.597 44.463 45.100 -0.067 0.000 0.947 103 G HN 0.274 nan 8.290 nan 0.000 0.517 104 N N 0.547 119.197 118.700 -0.085 0.000 2.430 104 N HA 0.485 5.226 4.740 0.001 0.000 0.265 104 N C 0.509 175.925 175.510 -0.156 0.000 1.100 104 N CA 0.481 53.468 53.050 -0.104 0.000 0.961 104 N CB 1.335 39.780 38.487 -0.071 0.000 1.075 104 N HN 1.345 nan 8.380 nan 0.000 0.478 105 V N -0.649 119.111 119.914 -0.257 0.000 2.919 105 V HA 0.550 4.670 4.120 0.001 0.000 0.316 105 V C 0.195 176.001 176.094 -0.481 0.000 1.077 105 V CA -1.079 61.006 62.300 -0.359 0.000 0.977 105 V CB 2.037 33.593 31.823 -0.444 0.000 1.039 105 V HN 0.560 nan 8.190 nan 0.000 0.441 106 E N 1.304 121.287 120.200 -0.362 0.000 2.301 106 E HA 0.407 4.757 4.350 0.001 0.000 0.275 106 E C -1.690 174.693 176.600 -0.360 0.000 1.030 106 E CA -0.540 55.686 56.400 -0.290 0.000 0.852 106 E CB 0.949 30.562 29.700 -0.144 0.000 1.060 106 E HN 0.735 nan 8.360 nan 0.000 0.401 107 Y N 2.450 122.741 120.300 -0.014 0.000 2.420 107 Y HA 0.330 4.881 4.550 0.000 0.000 0.334 107 Y C 0.302 176.176 175.900 -0.044 0.000 1.094 107 Y CA -0.820 57.276 58.100 -0.007 0.000 1.126 107 Y CB 1.559 40.026 38.460 0.011 0.000 1.217 107 Y HN 0.445 nan 8.280 nan 0.000 0.462 108 M N 3.011 122.693 119.600 0.136 0.000 2.268 108 M HA 0.520 5.001 4.480 0.001 0.000 0.344 108 M C -1.605 174.639 176.300 -0.095 0.000 1.106 108 M CA -0.332 54.971 55.300 0.004 0.000 1.010 108 M CB 0.547 33.150 32.600 0.004 0.000 1.649 108 M HN 0.771 nan 8.290 nan 0.000 0.443 109 C N 3.844 122.967 119.300 -0.295 0.000 2.376 109 C HA 0.739 5.200 4.460 0.001 0.000 0.335 109 C C -0.530 174.146 174.990 -0.523 0.000 1.229 109 C CA -0.613 58.062 59.018 -0.572 0.000 1.867 109 C CB 0.807 27.806 27.740 -1.233 0.000 2.319 109 C HN 0.886 nan 8.230 nan 0.000 0.515 110 E N 1.925 121.937 120.200 -0.314 0.000 2.390 110 E HA 0.588 4.939 4.350 0.001 0.000 0.277 110 E C -1.597 174.950 176.600 -0.089 0.000 0.939 110 E CA -0.835 55.473 56.400 -0.153 0.000 0.769 110 E CB 0.950 30.571 29.700 -0.131 0.000 1.251 110 E HN 0.525 nan 8.360 nan 0.000 0.450 111 L N 1.604 122.739 121.223 -0.146 0.000 2.416 111 L HA 0.244 4.585 4.340 0.001 0.000 0.272 111 L C 0.469 177.250 176.870 -0.148 0.000 1.161 111 L CA -0.290 54.449 54.840 -0.169 0.000 0.845 111 L CB 0.206 42.077 42.059 -0.314 0.000 1.119 111 L HN 0.526 nan 8.230 nan 0.000 0.464 112 K N 4.537 124.887 120.400 -0.084 0.000 2.263 112 K HA 0.264 4.585 4.320 0.001 0.000 0.282 112 K C -0.363 176.201 176.600 -0.061 0.000 1.089 112 K CA -0.741 55.481 56.287 -0.109 0.000 0.907 112 K CB 0.447 32.879 32.500 -0.113 0.000 1.148 112 K HN 0.391 nan 8.250 nan 0.000 0.470 113 I N 3.407 123.920 120.570 -0.094 0.000 2.598 113 I HA -0.066 4.105 4.170 0.001 0.000 0.284 113 I C 0.563 176.671 176.117 -0.016 0.000 1.140 113 I CA 0.072 61.334 61.300 -0.063 0.000 1.420 113 I CB 0.505 38.458 38.000 -0.078 0.000 1.387 113 I HN 0.641 nan 8.210 nan 0.000 0.553 114 D N 5.898 126.306 120.400 0.014 0.000 2.619 114 D HA 0.386 5.026 4.640 0.001 0.000 0.224 114 D C 0.380 176.704 176.300 0.041 0.000 1.133 114 D CA 0.041 54.055 54.000 0.023 0.000 1.017 114 D CB -0.029 40.786 40.800 0.026 0.000 1.077 114 D HN 0.742 nan 8.370 nan 0.000 0.503 115 G N 0.533 109.367 108.800 0.057 0.000 3.251 115 G HA2 0.552 4.513 3.960 0.001 0.000 0.248 115 G HA3 0.552 4.513 3.960 0.001 0.000 0.248 115 G C -1.156 173.792 174.900 0.080 0.000 1.320 115 G CA -0.698 44.464 45.100 0.102 0.000 0.982 115 G HN 0.247 nan 8.290 nan 0.000 0.575 116 L N 1.267 122.546 121.223 0.093 0.000 2.280 116 L HA 0.620 4.961 4.340 0.001 0.000 0.287 116 L C 0.864 177.795 176.870 0.103 0.000 1.023 116 L CA -0.299 54.590 54.840 0.082 0.000 0.819 116 L CB 1.284 43.385 42.059 0.070 0.000 1.212 116 L HN 0.630 nan 8.230 nan 0.000 0.420 117 A N 4.087 126.969 122.820 0.104 0.000 2.488 117 A HA 0.553 4.874 4.320 0.001 0.000 0.249 117 A C -0.134 177.520 177.584 0.116 0.000 1.083 117 A CA -0.119 51.999 52.037 0.136 0.000 0.768 117 A CB 0.099 19.172 19.000 0.122 0.000 1.017 117 A HN 0.687 nan 8.150 nan 0.000 0.496 118 V N 0.475 120.455 119.914 0.109 0.000 3.007 118 V HA 0.874 4.995 4.120 0.001 0.000 0.311 118 V C -0.175 175.947 176.094 0.045 0.000 1.120 118 V CA -0.191 62.163 62.300 0.090 0.000 0.980 118 V CB 1.592 33.465 31.823 0.083 0.000 1.033 118 V HN 1.336 nan 8.190 nan 0.000 0.429 119 S N 3.613 119.361 115.700 0.080 0.000 2.475 119 S HA 0.847 5.317 4.470 0.001 0.000 0.298 119 S C -0.742 173.939 174.600 0.135 0.000 1.119 119 S CA -0.733 57.496 58.200 0.048 0.000 1.085 119 S CB 1.217 64.450 63.200 0.055 0.000 1.028 119 S HN 0.873 nan 8.310 nan 0.000 0.489 120 L N 2.701 124.007 121.223 0.139 0.000 2.345 120 L HA 0.525 4.865 4.340 0.001 0.000 0.274 120 L C -0.093 176.971 176.870 0.323 0.000 0.999 120 L CA -0.568 54.446 54.840 0.289 0.000 0.849 120 L CB 1.624 43.816 42.059 0.221 0.000 1.220 120 L HN 0.716 nan 8.230 nan 0.000 0.422 121 K N 3.003 123.549 120.400 0.243 0.000 2.227 121 K HA 0.423 4.744 4.320 0.001 0.000 0.280 121 K C -1.507 175.137 176.600 0.073 0.000 1.041 121 K CA -0.377 56.017 56.287 0.179 0.000 0.905 121 K CB 0.827 33.380 32.500 0.088 0.000 1.068 121 K HN 0.337 nan 8.250 nan 0.000 0.470 122 Y N 2.288 122.714 120.300 0.211 0.000 2.352 122 Y HA 0.384 4.935 4.550 0.001 0.000 0.339 122 Y C -0.430 175.562 175.900 0.154 0.000 0.992 122 Y CA -0.878 57.356 58.100 0.224 0.000 1.100 122 Y CB 2.061 40.668 38.460 0.245 0.000 1.192 122 Y HN 0.138 nan 8.280 nan 0.000 0.458 123 V N 2.903 122.962 119.914 0.242 0.000 2.525 123 V HA 0.204 4.325 4.120 0.001 0.000 0.299 123 V C -0.364 175.871 176.094 0.234 0.000 1.034 123 V CA -1.012 61.397 62.300 0.181 0.000 0.863 123 V CB 1.487 33.372 31.823 0.102 0.000 0.999 123 V HN 0.910 nan 8.190 nan 0.000 0.423 124 D N 4.053 124.570 120.400 0.194 0.000 2.837 124 D HA -0.183 4.457 4.640 0.001 0.000 0.230 124 D C 1.311 177.735 176.300 0.206 0.000 1.152 124 D CA 2.176 56.298 54.000 0.203 0.000 0.736 124 D CB -1.053 39.890 40.800 0.239 0.000 1.084 124 D HN 1.576 nan 8.370 nan 0.000 0.429 125 G N -1.846 107.061 108.800 0.178 0.000 2.184 125 G HA2 -0.366 3.595 3.960 0.001 0.000 0.264 125 G HA3 -0.366 3.595 3.960 0.001 0.000 0.264 125 G C 0.190 175.148 174.900 0.098 0.000 0.975 125 G CA 0.532 45.682 45.100 0.084 0.000 0.642 125 G HN 0.524 nan 8.290 nan 0.000 0.536 126 Y N -0.441 120.016 120.300 0.262 0.000 2.323 126 Y HA 0.581 5.132 4.550 0.001 0.000 0.331 126 Y C 0.508 176.451 175.900 0.071 0.000 1.092 126 Y CA -1.371 56.852 58.100 0.205 0.000 1.150 126 Y CB 0.861 39.370 38.460 0.080 0.000 1.200 126 Y HN 0.110 nan 8.280 nan 0.000 0.472 127 F N 4.825 124.682 119.950 -0.157 0.000 2.519 127 F HA 0.201 4.728 4.527 0.001 0.000 0.375 127 F C 0.684 176.316 175.800 -0.280 0.000 1.084 127 F CA -0.739 56.853 58.000 -0.680 0.000 1.147 127 F CB 0.177 38.929 39.000 -0.413 0.000 1.088 127 F HN 0.331 nan 8.300 nan 0.000 0.555 128 V N 2.334 121.960 119.914 -0.481 0.000 3.604 128 V HA 0.320 4.441 4.120 0.001 0.000 0.277 128 V C -0.174 175.604 176.094 -0.526 0.000 1.399 128 V CA 0.327 62.369 62.300 -0.430 0.000 1.034 128 V CB -0.370 31.344 31.823 -0.182 0.000 0.824 128 V HN 0.745 nan 8.190 nan 0.000 0.439 129 Q N 0.126 119.561 119.800 -0.608 0.000 2.378 129 Q HA 0.598 4.939 4.340 0.001 0.000 0.262 129 Q C -1.141 174.753 176.000 -0.177 0.000 0.978 129 Q CA 0.013 55.587 55.803 -0.381 0.000 0.918 129 Q CB 2.030 30.667 28.738 -0.167 0.000 1.415 129 Q HN 0.491 nan 8.270 nan 0.000 0.409 130 G N 3.814 112.557 108.800 -0.095 0.000 2.609 130 G HA2 0.654 4.615 3.960 0.001 0.000 0.308 130 G HA3 0.654 4.615 3.960 0.001 0.000 0.308 130 G C -1.220 173.717 174.900 0.062 0.000 1.369 130 G CA -0.400 44.809 45.100 0.182 0.000 0.958 130 G HN 0.487 nan 8.290 nan 0.000 0.499 131 L N 1.607 122.891 121.223 0.102 0.000 2.354 131 L HA 0.559 4.899 4.340 0.001 0.000 0.269 131 L C 1.006 177.954 176.870 0.129 0.000 1.005 131 L CA -1.106 53.779 54.840 0.075 0.000 0.819 131 L CB 2.474 44.584 42.059 0.086 0.000 1.311 131 L HN 0.700 nan 8.230 nan 0.000 0.423 132 T N -2.215 112.395 114.554 0.094 0.000 2.802 132 T HA 0.106 4.456 4.350 0.001 0.000 0.305 132 T C 1.044 175.874 174.700 0.215 0.000 1.053 132 T CA -0.333 61.840 62.100 0.123 0.000 1.058 132 T CB 1.233 70.159 68.868 0.095 0.000 0.988 132 T HN 0.720 nan 8.240 nan 0.000 0.539 133 R N 1.099 121.711 120.500 0.186 0.000 2.096 133 R HA 0.058 4.399 4.340 0.001 0.000 0.235 133 R C 1.727 178.201 176.300 0.291 0.000 1.127 133 R CA 1.529 57.759 56.100 0.217 0.000 0.968 133 R CB -1.215 29.150 30.300 0.109 0.000 0.861 133 R HN 1.102 nan 8.270 nan 0.000 0.440 134 G N 0.681 109.581 108.800 0.168 0.000 2.583 134 G HA2 -0.427 3.534 3.960 0.001 0.000 0.292 134 G HA3 -0.427 3.534 3.960 0.001 0.000 0.292 134 G C 0.112 175.077 174.900 0.108 0.000 1.203 134 G CA 0.583 45.755 45.100 0.119 0.000 0.987 134 G HN 0.616 nan 8.290 nan 0.000 0.554 135 D N 1.269 121.725 120.400 0.093 0.000 2.349 135 D HA 0.384 5.025 4.640 0.001 0.000 0.224 135 D C 1.788 178.145 176.300 0.094 0.000 1.029 135 D CA 1.447 55.493 54.000 0.077 0.000 0.879 135 D CB -0.225 40.607 40.800 0.053 0.000 0.906 135 D HN 2.188 nan 8.370 nan 0.000 0.528 136 G N -1.040 107.851 108.800 0.151 0.000 2.254 136 G HA2 -0.314 3.647 3.960 0.001 0.000 0.225 136 G HA3 -0.314 3.647 3.960 0.001 0.000 0.225 136 G C 1.233 176.274 174.900 0.235 0.000 1.003 136 G CA 0.498 45.684 45.100 0.143 0.000 0.622 136 G HN 0.403 nan 8.290 nan 0.000 0.507 137 T N 0.023 114.704 114.554 0.211 0.000 3.056 137 T HA 0.343 4.694 4.350 0.001 0.000 0.241 137 T C 0.685 175.433 174.700 0.080 0.000 1.006 137 T CA 1.596 63.802 62.100 0.177 0.000 1.115 137 T CB 0.544 69.456 68.868 0.073 0.000 0.939 137 T HN 0.388 nan 8.240 nan 0.000 0.462 138 T N 1.621 116.171 114.554 -0.006 0.000 2.841 138 T HA 0.662 5.012 4.350 0.001 0.000 0.285 138 T C -0.050 174.569 174.700 -0.135 0.000 0.991 138 T CA -0.694 61.321 62.100 -0.141 0.000 0.966 138 T CB 1.829 70.661 68.868 -0.059 0.000 0.962 138 T HN 0.310 nan 8.240 nan 0.000 0.438 139 G N 1.502 110.133 108.800 -0.281 0.000 3.013 139 G HA2 0.710 4.670 3.960 0.001 0.000 0.278 139 G HA3 0.710 4.670 3.960 0.001 0.000 0.278 139 G C -1.263 173.593 174.900 -0.074 0.000 1.353 139 G CA -0.815 44.218 45.100 -0.111 0.000 1.043 139 G HN 0.613 nan 8.290 nan 0.000 0.523 140 E N 0.140 120.333 120.200 -0.012 0.000 2.175 140 E HA 0.213 4.564 4.350 0.001 0.000 0.278 140 E C -1.185 175.362 176.600 -0.087 0.000 0.969 140 E CA -0.594 55.800 56.400 -0.010 0.000 0.796 140 E CB 2.144 31.892 29.700 0.081 0.000 1.104 140 E HN 0.372 nan 8.360 nan 0.000 0.395 141 D N 3.663 123.987 120.400 -0.127 0.000 2.342 141 D HA 0.024 4.664 4.640 0.001 0.000 0.260 141 D C 0.112 176.200 176.300 -0.354 0.000 1.278 141 D CA -0.002 53.889 54.000 -0.182 0.000 0.910 141 D CB 0.193 40.909 40.800 -0.140 0.000 1.079 141 D HN 0.506 nan 8.370 nan 0.000 0.496 142 I N 0.587 120.977 120.570 -0.301 0.000 3.707 142 I HA 0.185 4.356 4.170 0.001 0.000 0.330 142 I C 1.017 177.024 176.117 -0.183 0.000 1.572 142 I CA -0.638 60.441 61.300 -0.368 0.000 1.104 142 I CB 0.352 38.164 38.000 -0.313 0.000 1.240 142 I HN -0.013 nan 8.210 nan 0.000 0.475 143 T N 1.224 115.672 114.554 -0.176 0.000 2.635 143 T HA -0.155 4.195 4.350 0.001 0.000 0.267 143 T C 1.692 176.322 174.700 -0.117 0.000 1.040 143 T CA 2.133 64.127 62.100 -0.177 0.000 1.156 143 T CB -0.148 68.534 68.868 -0.311 0.000 0.863 143 T HN 0.472 nan 8.240 nan 0.000 0.430 144 E N 1.318 121.445 120.200 -0.122 0.000 2.160 144 E HA -0.092 4.259 4.350 0.001 0.000 0.195 144 E C 2.108 178.694 176.600 -0.024 0.000 0.991 144 E CA 0.861 57.218 56.400 -0.071 0.000 0.810 144 E CB -0.435 29.229 29.700 -0.060 0.000 0.742 144 E HN 0.469 nan 8.360 nan 0.000 0.466 145 N N 0.537 119.219 118.700 -0.031 0.000 2.207 145 N HA -0.013 4.728 4.740 0.001 0.000 0.182 145 N C 2.078 177.603 175.510 0.024 0.000 1.020 145 N CA 0.442 53.491 53.050 -0.001 0.000 0.858 145 N CB -0.314 38.168 38.487 -0.008 0.000 0.991 145 N HN 0.149 nan 8.380 nan 0.000 0.427 146 L N 1.104 122.362 121.223 0.060 0.000 2.191 146 L HA -0.079 4.261 4.340 0.001 0.000 0.212 146 L C 2.046 179.014 176.870 0.164 0.000 1.103 146 L CA 0.978 55.889 54.840 0.118 0.000 0.769 146 L CB -0.213 41.984 42.059 0.232 0.000 0.908 146 L HN 0.115 nan 8.230 nan 0.000 0.438 147 K N -0.362 120.173 120.400 0.226 0.000 2.281 147 K HA -0.159 4.162 4.320 0.001 0.000 0.203 147 K C 1.949 178.564 176.600 0.025 0.000 1.046 147 K CA 1.778 58.186 56.287 0.202 0.000 0.938 147 K CB -0.196 32.380 32.500 0.126 0.000 0.737 147 K HN 0.465 nan 8.250 nan 0.000 0.458 148 T N -1.286 113.262 114.554 -0.009 0.000 3.148 148 T HA 0.109 4.459 4.350 0.001 0.000 0.253 148 T C 0.757 175.392 174.700 -0.108 0.000 1.134 148 T CA -0.015 62.045 62.100 -0.067 0.000 1.051 148 T CB -0.229 68.624 68.868 -0.024 0.000 0.959 148 T HN -0.022 nan 8.240 nan 0.000 0.525 149 I N 2.164 122.673 120.570 -0.102 0.000 2.322 149 I HA 0.249 4.420 4.170 0.001 0.000 0.292 149 I C 1.163 177.184 176.117 -0.159 0.000 1.060 149 I CA -0.699 60.525 61.300 -0.127 0.000 1.309 149 I CB 0.797 38.722 38.000 -0.125 0.000 1.415 149 I HN 0.123 nan 8.210 nan 0.000 0.492 150 H N 4.567 123.442 119.070 -0.326 0.000 2.422 150 H HA -0.144 4.413 4.556 0.001 0.000 0.298 150 H C 2.135 177.363 175.328 -0.168 0.000 1.098 150 H CA 1.773 57.629 56.048 -0.321 0.000 1.315 150 H CB 0.205 29.526 29.762 -0.734 0.000 1.382 150 H HN 0.766 nan 8.280 nan 0.000 0.523 151 A N 0.421 123.210 122.820 -0.052 0.000 2.216 151 A HA 0.035 4.355 4.320 0.001 0.000 0.214 151 A C 0.779 178.333 177.584 -0.050 0.000 1.160 151 A CA 0.382 52.388 52.037 -0.052 0.000 0.725 151 A CB -0.388 18.536 19.000 -0.126 0.000 0.784 151 A HN 0.264 nan 8.150 nan 0.000 0.472 152 I N 2.167 122.683 120.570 -0.089 0.000 2.304 152 I HA 0.225 4.396 4.170 0.001 0.000 0.291 152 I C -2.224 173.827 176.117 -0.110 0.000 1.018 152 I CA -2.364 58.867 61.300 -0.115 0.000 1.260 152 I CB 1.694 39.526 38.000 -0.281 0.000 1.390 152 I HN 0.067 nan 8.210 nan 0.000 0.475 153 P HA 0.134 nan 4.420 nan 0.000 0.276 153 P C 0.451 177.779 177.300 0.045 0.000 1.230 153 P CA -0.233 62.808 63.100 -0.099 0.000 0.776 153 P CB 1.458 32.958 31.700 -0.333 0.000 0.888 154 L N 1.246 122.512 121.223 0.072 0.000 2.313 154 L HA 0.080 4.420 4.340 0.001 0.000 0.214 154 L C 1.402 178.404 176.870 0.221 0.000 1.119 154 L CA 1.185 56.143 54.840 0.196 0.000 0.809 154 L CB -0.284 41.863 42.059 0.147 0.000 0.933 154 L HN 0.464 nan 8.230 nan 0.000 0.449 155 K N 1.089 121.525 120.400 0.060 0.000 2.535 155 K HA 0.376 4.697 4.320 0.001 0.000 0.250 155 K C -0.639 175.845 176.600 -0.193 0.000 0.948 155 K CA -0.527 55.685 56.287 -0.124 0.000 0.796 155 K CB 1.677 34.012 32.500 -0.274 0.000 1.216 155 K HN -0.084 nan 8.250 nan 0.000 0.432 156 M N 2.162 121.619 119.600 -0.237 0.000 2.267 156 M HA 0.361 4.842 4.480 0.001 0.000 0.303 156 M C 0.534 176.680 176.300 -0.257 0.000 1.164 156 M CA -0.518 54.565 55.300 -0.361 0.000 1.060 156 M CB 0.807 33.138 32.600 -0.449 0.000 1.455 156 M HN 0.305 nan 8.290 nan 0.000 0.483 157 K N 0.288 120.548 120.400 -0.232 0.000 2.439 157 K HA 0.126 4.447 4.320 0.001 0.000 0.197 157 K C -0.227 176.289 176.600 -0.140 0.000 1.041 157 K CA 0.829 57.013 56.287 -0.172 0.000 0.970 157 K CB 0.030 32.437 32.500 -0.154 0.000 0.773 157 K HN 0.618 nan 8.250 nan 0.000 0.479 158 E N 0.439 120.556 120.200 -0.138 0.000 2.293 158 E HA 0.191 4.542 4.350 0.001 0.000 0.270 158 E C -2.516 174.032 176.600 -0.087 0.000 0.879 158 E CA -2.252 54.084 56.400 -0.108 0.000 0.756 158 E CB 2.096 31.724 29.700 -0.119 0.000 1.208 158 E HN -0.176 nan 8.360 nan 0.000 0.428 159 P HA 0.101 nan 4.420 nan 0.000 0.238 159 P C 0.035 177.355 177.300 0.033 0.000 1.714 159 P CA 0.161 63.257 63.100 -0.007 0.000 0.908 159 P CB -0.224 31.485 31.700 0.015 0.000 1.893 160 L N 0.687 121.929 121.223 0.031 0.000 2.466 160 L HA 0.274 4.614 4.340 0.001 0.000 0.257 160 L C 0.967 177.915 176.870 0.130 0.000 1.189 160 L CA -0.315 54.561 54.840 0.060 0.000 0.813 160 L CB 0.187 42.264 42.059 0.029 0.000 1.118 160 L HN 0.040 nan 8.230 nan 0.000 0.471 161 N N 1.714 120.486 118.700 0.120 0.000 2.621 161 N HA 0.429 5.169 4.740 0.001 0.000 0.237 161 N C -1.186 174.403 175.510 0.132 0.000 0.997 161 N CA 0.012 53.143 53.050 0.136 0.000 0.918 161 N CB 2.240 40.786 38.487 0.098 0.000 1.122 161 N HN 0.264 nan 8.380 nan 0.000 0.510 162 V N 0.937 120.955 119.914 0.173 0.000 3.147 162 V HA 0.355 4.476 4.120 0.001 0.000 0.306 162 V C -1.274 174.913 176.094 0.154 0.000 1.209 162 V CA -0.755 61.622 62.300 0.129 0.000 1.023 162 V CB 3.069 34.976 31.823 0.141 0.000 1.059 162 V HN 0.495 nan 8.190 nan 0.000 0.435 163 E N 2.619 122.853 120.200 0.056 0.000 2.114 163 E HA 0.590 4.940 4.350 0.001 0.000 0.266 163 E C -0.684 175.870 176.600 -0.077 0.000 0.896 163 E CA -0.522 55.909 56.400 0.052 0.000 0.750 163 E CB 1.762 31.477 29.700 0.025 0.000 1.121 163 E HN 0.772 nan 8.360 nan 0.000 0.413 164 V N 2.015 121.878 119.914 -0.086 0.000 2.863 164 V HA 0.675 4.795 4.120 0.001 0.000 0.307 164 V C -0.308 175.613 176.094 -0.289 0.000 1.061 164 V CA -0.800 61.312 62.300 -0.313 0.000 1.024 164 V CB 1.586 33.043 31.823 -0.609 0.000 1.049 164 V HN 0.550 nan 8.190 nan 0.000 0.471 165 R N 1.336 121.553 120.500 -0.471 0.000 2.599 165 R HA 0.853 5.194 4.340 0.001 0.000 0.295 165 R C 0.112 175.956 176.300 -0.761 0.000 0.963 165 R CA 0.426 56.191 56.100 -0.559 0.000 0.883 165 R CB 1.944 31.823 30.300 -0.701 0.000 1.171 165 R HN 1.298 nan 8.270 nan 0.000 0.450 166 G N 0.429 109.031 108.800 -0.330 0.000 2.766 166 G HA2 0.478 4.439 3.960 0.001 0.000 0.288 166 G HA3 0.478 4.439 3.960 0.001 0.000 0.288 166 G C -1.335 173.730 174.900 0.275 0.000 1.408 166 G CA -0.484 44.595 45.100 -0.035 0.000 0.852 166 G HN 0.319 nan 8.290 nan 0.000 0.487 167 E N 0.093 120.484 120.200 0.318 0.000 2.155 167 E HA 0.532 4.883 4.350 0.001 0.000 0.264 167 E C -0.281 176.457 176.600 0.230 0.000 0.886 167 E CA -0.567 55.989 56.400 0.259 0.000 0.752 167 E CB 1.913 31.753 29.700 0.233 0.000 1.133 167 E HN 0.659 nan 8.360 nan 0.000 0.414 168 A N 3.892 126.804 122.820 0.153 0.000 2.331 168 A HA 0.585 4.906 4.320 0.001 0.000 0.283 168 A C -0.796 176.871 177.584 0.138 0.000 1.142 168 A CA -0.300 51.785 52.037 0.079 0.000 0.812 168 A CB 0.075 19.086 19.000 0.017 0.000 1.074 168 A HN 0.612 nan 8.150 nan 0.000 0.497 169 Y N -0.514 119.761 120.300 -0.042 0.000 2.670 169 Y HA 0.702 5.253 4.550 0.001 0.000 0.334 169 Y C -0.909 174.976 175.900 -0.024 0.000 1.185 169 Y CA -1.515 56.570 58.100 -0.025 0.000 1.053 169 Y CB 1.499 39.959 38.460 -0.000 0.000 1.298 169 Y HN 0.642 nan 8.280 nan 0.000 0.459 170 M N 3.918 123.566 119.600 0.081 0.000 2.167 170 M HA 0.567 5.047 4.480 0.001 0.000 0.333 170 M C -2.881 173.588 176.300 0.282 0.000 1.030 170 M CA -2.023 53.305 55.300 0.046 0.000 0.963 170 M CB 1.826 34.447 32.600 0.036 0.000 1.589 170 M HN 0.501 nan 8.290 nan 0.000 0.431 171 P HA 0.043 nan 4.420 nan 0.000 0.265 171 P C -0.286 177.180 177.300 0.276 0.000 1.187 171 P CA 0.266 63.583 63.100 0.362 0.000 0.766 171 P CB 0.472 32.327 31.700 0.259 0.000 0.820 172 R N 2.126 122.777 120.500 0.252 0.000 2.096 172 R HA -0.221 4.119 4.340 0.001 0.000 0.240 172 R C 2.153 178.612 176.300 0.266 0.000 1.139 172 R CA 1.694 57.939 56.100 0.242 0.000 0.952 172 R CB -0.359 30.033 30.300 0.154 0.000 0.854 172 R HN 0.343 nan 8.270 nan 0.000 0.436 173 R N 0.415 121.020 120.500 0.174 0.000 2.092 173 R HA -0.012 4.328 4.340 0.001 0.000 0.231 173 R C 2.068 178.432 176.300 0.107 0.000 1.119 173 R CA 1.740 57.911 56.100 0.118 0.000 0.970 173 R CB -0.125 30.221 30.300 0.076 0.000 0.864 173 R HN 0.061 nan 8.270 nan 0.000 0.440 174 S N 0.096 115.874 115.700 0.130 0.000 2.402 174 S HA -0.105 4.366 4.470 0.001 0.000 0.229 174 S C 1.392 176.072 174.600 0.133 0.000 1.021 174 S CA 1.071 59.334 58.200 0.105 0.000 0.974 174 S CB -0.429 62.828 63.200 0.094 0.000 0.800 174 S HN 0.441 nan 8.310 nan 0.000 0.484 175 F N 2.820 122.801 119.950 0.051 0.000 2.102 175 F HA -0.094 4.434 4.527 0.001 0.000 0.298 175 F C 1.706 177.551 175.800 0.076 0.000 1.105 175 F CA 1.276 59.309 58.000 0.055 0.000 1.239 175 F CB -0.606 38.427 39.000 0.056 0.000 0.991 175 F HN 0.081 nan 8.300 nan 0.000 0.474 176 L N 0.150 121.237 121.223 -0.226 0.000 2.017 176 L HA -0.212 4.128 4.340 0.001 0.000 0.208 176 L C 2.728 179.472 176.870 -0.209 0.000 1.073 176 L CA 1.734 56.378 54.840 -0.327 0.000 0.745 176 L CB -0.778 41.236 42.059 -0.074 0.000 0.894 176 L HN 0.076 nan 8.230 nan 0.000 0.432 177 R N -0.356 120.091 120.500 -0.089 0.000 2.091 177 R HA -0.200 4.140 4.340 0.001 0.000 0.238 177 R C 2.213 178.486 176.300 -0.046 0.000 1.136 177 R CA 1.312 57.383 56.100 -0.049 0.000 0.959 177 R CB -0.603 29.691 30.300 -0.010 0.000 0.856 177 R HN 0.158 nan 8.270 nan 0.000 0.437 178 L N 1.501 122.703 121.223 -0.035 0.000 2.012 178 L HA -0.220 4.121 4.340 0.001 0.000 0.210 178 L C 1.434 178.296 176.870 -0.013 0.000 1.073 178 L CA 1.882 56.731 54.840 0.016 0.000 0.748 178 L CB -0.728 41.386 42.059 0.091 0.000 0.891 178 L HN 0.197 nan 8.230 nan 0.000 0.431 179 N N -1.033 117.584 118.700 -0.139 0.000 2.205 179 N HA -0.243 4.497 4.740 0.001 0.000 0.186 179 N C 1.745 177.195 175.510 -0.099 0.000 1.015 179 N CA 1.151 54.110 53.050 -0.152 0.000 0.862 179 N CB -0.018 38.252 38.487 -0.361 0.000 0.986 179 N HN 0.492 nan 8.380 nan 0.000 0.429 180 E N 0.941 121.084 120.200 -0.095 0.000 2.110 180 E HA -0.173 4.178 4.350 0.001 0.000 0.193 180 E C 1.531 178.111 176.600 -0.034 0.000 0.988 180 E CA 1.002 57.367 56.400 -0.058 0.000 0.804 180 E CB 0.214 29.884 29.700 -0.051 0.000 0.745 180 E HN 0.362 nan 8.360 nan 0.000 0.458 181 E N 0.115 120.302 120.200 -0.022 0.000 2.072 181 E HA -0.177 4.174 4.350 0.001 0.000 0.191 181 E C 2.019 178.614 176.600 -0.009 0.000 0.985 181 E CA 0.762 57.158 56.400 -0.006 0.000 0.801 181 E CB 0.094 29.802 29.700 0.013 0.000 0.750 181 E HN 0.063 nan 8.360 nan 0.000 0.452 182 K N 1.109 121.501 120.400 -0.015 0.000 2.063 182 K HA -0.147 4.173 4.320 0.001 0.000 0.208 182 K C 1.246 177.824 176.600 -0.036 0.000 1.048 182 K CA 0.772 57.039 56.287 -0.032 0.000 0.928 182 K CB -0.312 32.153 32.500 -0.059 0.000 0.713 182 K HN 0.170 nan 8.250 nan 0.000 0.442 183 E N 1.316 121.495 120.200 -0.036 0.000 2.467 183 E HA -0.055 4.296 4.350 0.001 0.000 0.321 183 E C 0.168 176.755 176.600 -0.022 0.000 1.388 183 E CA 0.098 56.480 56.400 -0.030 0.000 1.508 183 E CB 0.090 29.771 29.700 -0.032 0.000 1.250 183 E HN 0.043 nan 8.360 nan 0.000 0.500 184 K N 0.287 120.676 120.400 -0.018 0.000 2.864 184 K HA 0.081 4.402 4.320 0.001 0.000 0.192 184 K C 0.502 177.095 176.600 -0.011 0.000 1.576 184 K CA -0.262 56.018 56.287 -0.012 0.000 1.283 184 K CB -0.110 32.386 32.500 -0.008 0.000 1.778 184 K HN 0.141 nan 8.250 nan 0.000 0.611 185 N N 1.914 120.606 118.700 -0.013 0.000 2.413 185 N HA 0.017 4.757 4.740 0.001 0.000 0.266 185 N C -0.254 175.244 175.510 -0.020 0.000 1.238 185 N CA 0.181 53.223 53.050 -0.014 0.000 0.972 185 N CB 0.826 39.306 38.487 -0.012 0.000 1.210 185 N HN -0.136 nan 8.380 nan 0.000 0.547 186 D N 0.430 120.818 120.400 -0.019 0.000 2.488 186 D HA -0.002 4.639 4.640 0.001 0.000 0.260 186 D C -0.582 175.699 176.300 -0.033 0.000 1.273 186 D CA 0.602 54.589 54.000 -0.023 0.000 0.912 186 D CB -0.311 40.477 40.800 -0.018 0.000 0.982 186 D HN 0.335 nan 8.370 nan 0.000 0.492 187 E N 0.319 120.495 120.200 -0.041 0.000 2.175 187 E HA 0.162 4.512 4.350 0.001 0.000 0.278 187 E C -0.182 176.369 176.600 -0.082 0.000 0.969 187 E CA -0.806 55.556 56.400 -0.063 0.000 0.796 187 E CB 1.185 30.846 29.700 -0.065 0.000 1.104 187 E HN 0.014 nan 8.360 nan 0.000 0.395 188 Q N 2.507 122.243 119.800 -0.106 0.000 2.337 188 Q HA 0.094 4.434 4.340 0.001 0.000 0.270 188 Q C -1.144 174.746 176.000 -0.184 0.000 1.002 188 Q CA -0.096 55.636 55.803 -0.119 0.000 0.888 188 Q CB 0.398 29.067 28.738 -0.115 0.000 1.222 188 Q HN 0.323 nan 8.270 nan 0.000 0.400 189 L N 4.251 125.403 121.223 -0.118 0.000 2.417 189 L HA 0.296 4.636 4.340 0.001 0.000 0.268 189 L C -0.343 176.491 176.870 -0.059 0.000 1.158 189 L CA 0.347 55.134 54.840 -0.089 0.000 0.819 189 L CB 0.172 42.224 42.059 -0.011 0.000 1.112 189 L HN 0.623 nan 8.230 nan 0.000 0.458 190 F N 1.284 121.313 119.950 0.133 0.000 2.518 190 F HA 0.170 4.698 4.527 0.001 0.000 0.359 190 F C 1.342 177.337 175.800 0.326 0.000 1.118 190 F CA 0.542 58.686 58.000 0.240 0.000 1.287 190 F CB 0.535 39.749 39.000 0.357 0.000 1.132 190 F HN 0.655 nan 8.300 nan 0.000 0.587 191 A N 2.812 125.884 122.820 0.421 0.000 1.930 191 A HA -0.048 4.273 4.320 0.001 0.000 0.217 191 A C 0.300 178.020 177.584 0.228 0.000 1.175 191 A CA 1.849 54.045 52.037 0.267 0.000 0.627 191 A CB -0.792 18.305 19.000 0.161 0.000 0.815 191 A HN 0.905 nan 8.150 nan 0.000 0.443 192 N N -5.190 113.534 118.700 0.040 0.000 3.185 192 N HA 0.332 5.073 4.740 0.001 0.000 0.238 192 N C -3.012 171.939 175.510 -0.933 0.000 1.451 192 N CA -1.314 51.403 53.050 -0.555 0.000 0.888 192 N CB 0.424 38.761 38.487 -0.249 0.000 1.413 192 N HN -0.285 nan 8.380 nan 0.000 0.511 193 P HA -0.181 nan 4.420 nan 0.000 0.216 193 P C 1.141 178.286 177.300 -0.258 0.000 1.150 193 P CA 1.449 64.161 63.100 -0.647 0.000 0.843 193 P CB 0.220 31.708 31.700 -0.352 0.000 0.787 194 R N -0.301 120.087 120.500 -0.187 0.000 2.081 194 R HA -0.190 4.151 4.340 0.001 0.000 0.235 194 R C 2.147 178.401 176.300 -0.077 0.000 1.131 194 R CA 1.918 57.973 56.100 -0.075 0.000 0.960 194 R CB -0.720 29.559 30.300 -0.036 0.000 0.856 194 R HN 0.081 nan 8.270 nan 0.000 0.436 195 N N 0.317 118.971 118.700 -0.076 0.000 2.120 195 N HA -0.132 4.608 4.740 0.001 0.000 0.188 195 N C 1.565 176.960 175.510 -0.192 0.000 1.024 195 N CA 1.890 54.939 53.050 -0.002 0.000 0.852 195 N CB -0.225 38.339 38.487 0.128 0.000 1.003 195 N HN 0.318 nan 8.380 nan 0.000 0.424 196 A N 0.388 122.932 122.820 -0.459 0.000 1.883 196 A HA 0.007 4.328 4.320 0.001 0.000 0.217 196 A C 2.387 179.620 177.584 -0.586 0.000 1.186 196 A CA 2.134 53.486 52.037 -1.142 0.000 0.624 196 A CB -1.377 17.297 19.000 -0.544 0.000 0.822 196 A HN 0.471 nan 8.150 nan 0.000 0.444 197 A N -0.327 122.337 122.820 -0.260 0.000 1.933 197 A HA 0.185 4.506 4.320 0.001 0.000 0.218 197 A C 2.502 180.041 177.584 -0.075 0.000 1.175 197 A CA 2.061 54.022 52.037 -0.127 0.000 0.628 197 A CB -0.988 17.980 19.000 -0.053 0.000 0.814 197 A HN 1.053 nan 8.150 nan 0.000 0.444 198 A N -0.358 122.429 122.820 -0.055 0.000 1.877 198 A HA 0.108 4.429 4.320 0.001 0.000 0.216 198 A C 2.453 180.066 177.584 0.049 0.000 1.186 198 A CA 1.957 54.006 52.037 0.020 0.000 0.620 198 A CB -1.493 17.534 19.000 0.045 0.000 0.822 198 A HN 0.771 nan 8.150 nan 0.000 0.443 199 G N -0.786 108.031 108.800 0.030 0.000 2.442 199 G HA2 -0.160 3.800 3.960 0.001 0.000 0.219 199 G HA3 -0.160 3.800 3.960 0.001 0.000 0.219 199 G C 1.761 176.727 174.900 0.111 0.000 1.141 199 G CA 1.394 46.581 45.100 0.145 0.000 0.763 199 G HN 0.505 nan 8.290 nan 0.000 0.554 200 S N 0.124 115.829 115.700 0.008 0.000 2.406 200 S HA 0.101 4.571 4.470 0.001 0.000 0.228 200 S C 2.124 176.763 174.600 0.064 0.000 1.020 200 S CA 0.467 58.687 58.200 0.033 0.000 0.965 200 S CB -0.060 63.124 63.200 -0.027 0.000 0.798 200 S HN 0.295 nan 8.310 nan 0.000 0.488 201 L N 0.396 121.659 121.223 0.066 0.000 2.375 201 L HA 0.193 4.534 4.340 0.001 0.000 0.215 201 L C 1.893 178.874 176.870 0.185 0.000 1.108 201 L CA 0.539 55.430 54.840 0.084 0.000 0.830 201 L CB -0.098 41.991 42.059 0.049 0.000 0.959 201 L HN 0.079 nan 8.230 nan 0.000 0.457 202 R N -0.251 120.393 120.500 0.241 0.000 2.335 202 R HA 0.031 4.371 4.340 0.001 0.000 0.223 202 R C 0.421 176.895 176.300 0.290 0.000 0.940 202 R CA -0.235 56.096 56.100 0.385 0.000 1.086 202 R CB 0.015 30.454 30.300 0.231 0.000 1.073 202 R HN 0.134 nan 8.270 nan 0.000 0.504 203 Q N 0.619 120.570 119.800 0.251 0.000 2.394 203 Q HA 0.054 4.395 4.340 0.001 0.000 0.248 203 Q C 0.807 176.954 176.000 0.246 0.000 0.992 203 Q CA 0.339 56.248 55.803 0.178 0.000 0.888 203 Q CB 0.912 29.732 28.738 0.137 0.000 1.257 203 Q HN 0.167 nan 8.270 nan 0.000 0.462 204 L N 0.729 122.044 121.223 0.155 0.000 2.270 204 L HA 0.130 4.471 4.340 0.001 0.000 0.210 204 L C 0.306 177.256 176.870 0.134 0.000 1.104 204 L CA 0.303 55.251 54.840 0.180 0.000 0.804 204 L CB 0.195 42.310 42.059 0.093 0.000 0.937 204 L HN 0.644 nan 8.230 nan 0.000 0.450 205 D N -0.546 119.915 120.400 0.101 0.000 2.396 205 D HA 0.052 4.693 4.640 0.001 0.000 0.225 205 D C 1.225 177.568 176.300 0.071 0.000 1.121 205 D CA 0.044 54.089 54.000 0.074 0.000 0.853 205 D CB 1.506 42.343 40.800 0.061 0.000 1.043 205 D HN 0.022 nan 8.370 nan 0.000 0.500 206 S N 3.502 119.237 115.700 0.057 0.000 2.419 206 S HA -0.180 4.291 4.470 0.001 0.000 0.233 206 S C 1.502 176.126 174.600 0.040 0.000 1.016 206 S CA 0.793 59.018 58.200 0.042 0.000 0.974 206 S CB -0.041 63.173 63.200 0.024 0.000 0.786 206 S HN 0.439 nan 8.310 nan 0.000 0.492 207 K N 0.526 120.952 120.400 0.043 0.000 2.148 207 K HA 0.073 4.394 4.320 0.001 0.000 0.204 207 K C 2.030 178.661 176.600 0.051 0.000 1.050 207 K CA 1.124 57.439 56.287 0.046 0.000 0.942 207 K CB -0.375 32.153 32.500 0.046 0.000 0.724 207 K HN 0.347 nan 8.250 nan 0.000 0.446 208 L N 1.068 122.325 121.223 0.056 0.000 2.072 208 L HA -0.115 4.226 4.340 0.001 0.000 0.205 208 L C 1.932 178.838 176.870 0.060 0.000 1.079 208 L CA 1.860 56.737 54.840 0.063 0.000 0.752 208 L CB -0.690 41.413 42.059 0.072 0.000 0.906 208 L HN 0.042 nan 8.230 nan 0.000 0.436 209 T N 0.258 114.845 114.554 0.055 0.000 2.699 209 T HA -0.226 4.125 4.350 0.001 0.000 0.268 209 T C 1.929 176.645 174.700 0.027 0.000 1.036 209 T CA 1.496 63.620 62.100 0.040 0.000 1.147 209 T CB -0.685 68.205 68.868 0.037 0.000 0.862 209 T HN 0.542 nan 8.240 nan 0.000 0.446 210 A N 1.521 124.360 122.820 0.030 0.000 1.978 210 A HA -0.137 4.184 4.320 0.001 0.000 0.220 210 A C 2.227 179.836 177.584 0.042 0.000 1.170 210 A CA 1.523 53.578 52.037 0.031 0.000 0.636 210 A CB -0.412 18.612 19.000 0.039 0.000 0.810 210 A HN 0.470 nan 8.150 nan 0.000 0.448 211 K N -0.813 119.616 120.400 0.049 0.000 2.366 211 K HA 0.031 4.352 4.320 0.001 0.000 0.198 211 K C 0.394 177.022 176.600 0.047 0.000 1.044 211 K CA 0.064 56.383 56.287 0.054 0.000 0.973 211 K CB 0.087 32.623 32.500 0.059 0.000 0.767 211 K HN 0.278 nan 8.250 nan 0.000 0.475 212 R N 1.602 122.125 120.500 0.037 0.000 2.615 212 R HA 0.149 4.489 4.340 0.001 0.000 0.270 212 R C 0.043 176.347 176.300 0.006 0.000 1.081 212 R CA -0.060 56.056 56.100 0.026 0.000 1.154 212 R CB 0.475 30.785 30.300 0.017 0.000 1.063 212 R HN -0.129 nan 8.270 nan 0.000 0.519 213 K N 3.480 123.882 120.400 0.002 0.000 2.299 213 K HA 0.376 4.697 4.320 0.001 0.000 0.268 213 K C -0.075 176.483 176.600 -0.070 0.000 1.075 213 K CA -0.190 56.090 56.287 -0.012 0.000 0.936 213 K CB 0.671 33.184 32.500 0.022 0.000 1.228 213 K HN 0.376 nan 8.250 nan 0.000 0.454 214 L N 0.307 121.456 121.223 -0.124 0.000 2.319 214 L HA 0.555 4.896 4.340 0.001 0.000 0.267 214 L C 0.314 176.978 176.870 -0.344 0.000 1.011 214 L CA -0.772 53.928 54.840 -0.234 0.000 0.818 214 L CB 2.002 43.957 42.059 -0.173 0.000 1.316 214 L HN 0.465 nan 8.230 nan 0.000 0.432 215 S N -0.146 115.175 115.700 -0.632 0.000 2.776 215 S HA 0.797 5.268 4.470 0.001 0.000 0.292 215 S C -1.824 172.382 174.600 -0.658 0.000 1.187 215 S CA -0.445 57.363 58.200 -0.654 0.000 0.834 215 S CB 2.227 64.986 63.200 -0.735 0.000 1.199 215 S HN 0.362 nan 8.310 nan 0.000 0.514 216 V N 1.494 121.139 119.914 -0.449 0.000 3.012 216 V HA 0.731 4.852 4.120 0.001 0.000 0.307 216 V C -2.119 173.808 176.094 -0.279 0.000 1.166 216 V CA -0.608 61.574 62.300 -0.197 0.000 0.974 216 V CB 1.854 33.621 31.823 -0.093 0.000 1.040 216 V HN 0.790 nan 8.190 nan 0.000 0.428 217 F N 5.599 125.654 119.950 0.174 0.000 2.467 217 F HA 0.627 5.155 4.527 0.001 0.000 0.336 217 F C 0.107 175.965 175.800 0.097 0.000 1.123 217 F CA -0.943 57.115 58.000 0.096 0.000 0.964 217 F CB 1.681 40.685 39.000 0.005 0.000 1.136 217 F HN 0.168 nan 8.300 nan 0.000 0.447 218 I N 4.476 125.190 120.570 0.240 0.000 2.365 218 I HA 0.068 4.239 4.170 0.001 0.000 0.291 218 I C 0.293 176.455 176.117 0.075 0.000 1.004 218 I CA -0.464 60.855 61.300 0.031 0.000 1.311 218 I CB 0.672 38.614 38.000 -0.097 0.000 1.401 218 I HN 0.746 nan 8.210 nan 0.000 0.491 219 Y N 2.985 123.282 120.300 -0.006 0.000 2.423 219 Y HA 0.529 5.079 4.550 0.001 0.000 0.257 219 Y C 0.679 176.569 175.900 -0.016 0.000 1.087 219 Y CA -0.424 57.674 58.100 -0.004 0.000 1.258 219 Y CB 0.430 38.890 38.460 0.000 0.000 1.237 219 Y HN 0.480 nan 8.280 nan 0.000 0.517 220 S N -0.696 114.781 115.700 -0.372 0.000 2.703 220 S HA 0.729 5.200 4.470 0.001 0.000 0.273 220 S C -2.014 172.321 174.600 -0.442 0.000 1.178 220 S CA -0.161 57.898 58.200 -0.235 0.000 0.838 220 S CB 1.194 64.394 63.200 0.002 0.000 1.178 220 S HN 0.344 nan 8.310 nan 0.000 0.494 221 V N 2.394 121.996 119.914 -0.521 0.000 3.114 221 V HA 0.499 4.620 4.120 0.001 0.000 0.308 221 V C 0.315 176.078 176.094 -0.552 0.000 1.168 221 V CA -0.349 61.574 62.300 -0.628 0.000 1.015 221 V CB 2.043 33.325 31.823 -0.903 0.000 1.050 221 V HN 1.065 nan 8.190 nan 0.000 0.433 222 N N 2.395 120.880 118.700 -0.359 0.000 2.396 222 N HA 0.012 4.753 4.740 0.001 0.000 0.180 222 N C -0.149 175.230 175.510 -0.218 0.000 1.028 222 N CA 0.964 53.889 53.050 -0.209 0.000 0.893 222 N CB 0.109 38.535 38.487 -0.102 0.000 0.967 222 N HN 0.701 nan 8.380 nan 0.000 0.440 223 D N -1.214 118.966 120.400 -0.367 0.000 2.891 223 D HA 0.235 4.875 4.640 0.001 0.000 0.224 223 D C -1.017 175.079 176.300 -0.341 0.000 1.321 223 D CA -0.674 53.204 54.000 -0.204 0.000 0.929 223 D CB 0.406 41.176 40.800 -0.049 0.000 1.551 223 D HN -0.089 nan 8.370 nan 0.000 0.574 224 F N 1.523 121.429 119.950 -0.074 0.000 2.765 224 F HA 0.106 4.634 4.527 0.001 0.000 0.302 224 F C 2.301 178.189 175.800 0.147 0.000 1.111 224 F CA 0.020 57.979 58.000 -0.067 0.000 1.359 224 F CB 0.237 39.158 39.000 -0.131 0.000 1.097 224 F HN 0.336 nan 8.300 nan 0.000 0.577 225 T N -0.481 114.219 114.554 0.243 0.000 2.685 225 T HA -0.226 4.125 4.350 0.001 0.000 0.268 225 T C 1.220 176.037 174.700 0.195 0.000 1.034 225 T CA 1.873 64.084 62.100 0.185 0.000 1.149 225 T CB -0.198 68.742 68.868 0.119 0.000 0.860 225 T HN 0.191 nan 8.240 nan 0.000 0.449 226 D N -0.147 120.398 120.400 0.241 0.000 2.342 226 D HA 0.214 4.855 4.640 0.001 0.000 0.221 226 D C -0.416 175.912 176.300 0.047 0.000 1.101 226 D CA 0.017 54.087 54.000 0.118 0.000 0.837 226 D CB -0.044 40.778 40.800 0.036 0.000 0.938 226 D HN 0.354 nan 8.370 nan 0.000 0.508 227 F N 0.353 120.348 119.950 0.074 0.000 2.443 227 F HA 0.259 4.787 4.527 0.001 0.000 0.335 227 F C 1.515 177.362 175.800 0.079 0.000 1.104 227 F CA -0.805 57.251 58.000 0.093 0.000 1.013 227 F CB 1.262 40.371 39.000 0.181 0.000 1.136 227 F HN -0.272 nan 8.300 nan 0.000 0.470 228 N N 1.520 120.322 118.700 0.171 0.000 2.467 228 N HA 0.086 4.827 4.740 0.001 0.000 0.184 228 N C 0.287 175.869 175.510 0.120 0.000 1.106 228 N CA -0.154 52.962 53.050 0.111 0.000 0.892 228 N CB 0.207 38.725 38.487 0.051 0.000 0.969 228 N HN 0.569 nan 8.380 nan 0.000 0.454 229 A N 1.084 124.023 122.820 0.198 0.000 2.540 229 A HA 0.071 4.392 4.320 0.001 0.000 0.239 229 A C 0.897 178.491 177.584 0.017 0.000 1.061 229 A CA 0.210 52.324 52.037 0.128 0.000 0.758 229 A CB 0.278 19.399 19.000 0.202 0.000 0.991 229 A HN 0.349 nan 8.150 nan 0.000 0.502 230 R N 0.677 121.156 120.500 -0.035 0.000 2.365 230 R HA 0.165 4.506 4.340 0.001 0.000 0.223 230 R C 0.100 176.305 176.300 -0.159 0.000 0.899 230 R CA 0.795 56.839 56.100 -0.093 0.000 1.059 230 R CB 0.325 30.587 30.300 -0.063 0.000 1.086 230 R HN 0.818 nan 8.270 nan 0.000 0.522 231 S N -1.684 113.927 115.700 -0.148 0.000 2.607 231 S HA 0.173 4.643 4.470 0.001 0.000 0.273 231 S C 0.285 174.792 174.600 -0.155 0.000 1.148 231 S CA -0.942 57.157 58.200 -0.169 0.000 0.833 231 S CB 2.099 65.239 63.200 -0.102 0.000 1.130 231 S HN -0.114 nan 8.310 nan 0.000 0.470 232 Q N 1.660 121.371 119.800 -0.148 0.000 2.061 232 Q HA -0.113 4.228 4.340 0.001 0.000 0.204 232 Q C 2.183 178.190 176.000 0.011 0.000 0.984 232 Q CA 2.832 58.601 55.803 -0.057 0.000 0.846 232 Q CB -0.657 28.074 28.738 -0.013 0.000 0.902 232 Q HN 0.917 nan 8.270 nan 0.000 0.421 233 S N -0.558 115.143 115.700 0.002 0.000 2.368 233 S HA -0.170 4.300 4.470 0.001 0.000 0.224 233 S C 1.776 176.404 174.600 0.046 0.000 1.029 233 S CA 1.237 59.453 58.200 0.026 0.000 0.988 233 S CB -0.431 62.778 63.200 0.015 0.000 0.838 233 S HN 0.461 nan 8.310 nan 0.000 0.462 234 E N 1.678 121.899 120.200 0.034 0.000 2.110 234 E HA -0.031 4.320 4.350 0.001 0.000 0.193 234 E C 2.422 179.094 176.600 0.120 0.000 0.988 234 E CA 0.956 57.393 56.400 0.062 0.000 0.804 234 E CB -0.412 29.311 29.700 0.038 0.000 0.745 234 E HN 0.720 nan 8.360 nan 0.000 0.458 235 A N 1.024 123.920 122.820 0.126 0.000 1.933 235 A HA -0.155 4.165 4.320 0.001 0.000 0.218 235 A C 2.151 179.854 177.584 0.200 0.000 1.175 235 A CA 1.007 53.175 52.037 0.220 0.000 0.628 235 A CB -0.526 18.618 19.000 0.240 0.000 0.814 235 A HN 0.131 nan 8.150 nan 0.000 0.444 236 L N -0.575 120.730 121.223 0.137 0.000 2.056 236 L HA -0.167 4.174 4.340 0.001 0.000 0.207 236 L C 2.070 179.025 176.870 0.143 0.000 1.078 236 L CA 1.283 56.199 54.840 0.126 0.000 0.749 236 L CB -0.661 41.457 42.059 0.098 0.000 0.901 236 L HN 0.283 nan 8.230 nan 0.000 0.433 237 D N -0.032 120.444 120.400 0.127 0.000 2.123 237 D HA -0.246 4.395 4.640 0.001 0.000 0.196 237 D C 2.023 178.407 176.300 0.141 0.000 0.992 237 D CA 1.320 55.393 54.000 0.121 0.000 0.833 237 D CB -0.006 40.851 40.800 0.095 0.000 0.954 237 D HN 0.384 nan 8.370 nan 0.000 0.455 238 E N 0.072 120.380 120.200 0.179 0.000 2.072 238 E HA -0.094 4.257 4.350 0.001 0.000 0.191 238 E C 2.316 179.043 176.600 0.213 0.000 0.985 238 E CA 0.327 56.838 56.400 0.185 0.000 0.801 238 E CB -0.038 29.827 29.700 0.275 0.000 0.750 238 E HN 0.185 nan 8.360 nan 0.000 0.452 239 L N 1.088 122.492 121.223 0.301 0.000 2.042 239 L HA -0.228 4.113 4.340 0.001 0.000 0.210 239 L C 2.153 179.209 176.870 0.310 0.000 1.076 239 L CA 1.161 56.204 54.840 0.337 0.000 0.749 239 L CB -0.419 41.770 42.059 0.216 0.000 0.893 239 L HN 0.157 nan 8.230 nan 0.000 0.432 240 D N 0.184 120.719 120.400 0.225 0.000 2.106 240 D HA -0.180 4.460 4.640 0.001 0.000 0.191 240 D C 2.184 178.569 176.300 0.142 0.000 0.997 240 D CA 1.191 55.308 54.000 0.194 0.000 0.834 240 D CB -0.133 40.765 40.800 0.164 0.000 0.956 240 D HN 0.152 nan 8.370 nan 0.000 0.448 241 K N 0.336 120.797 120.400 0.102 0.000 2.209 241 K HA -0.023 4.298 4.320 0.001 0.000 0.204 241 K C 2.177 178.774 176.600 -0.006 0.000 1.048 241 K CA 0.200 56.510 56.287 0.040 0.000 0.940 241 K CB -0.307 32.208 32.500 0.026 0.000 0.729 241 K HN 0.277 nan 8.250 nan 0.000 0.451 242 L N -0.298 120.938 121.223 0.022 0.000 2.552 242 L HA 0.011 4.352 4.340 0.001 0.000 0.227 242 L C 1.136 177.898 176.870 -0.180 0.000 1.146 242 L CA 0.618 55.430 54.840 -0.046 0.000 0.858 242 L CB -0.120 41.970 42.059 0.051 0.000 0.969 242 L HN 0.407 nan 8.230 nan 0.000 0.451 243 G N -1.295 107.430 108.800 -0.124 0.000 2.163 243 G HA2 -0.246 3.715 3.960 0.001 0.000 0.213 243 G HA3 -0.246 3.715 3.960 0.001 0.000 0.213 243 G C 0.106 174.857 174.900 -0.248 0.000 0.991 243 G CA -0.629 44.348 45.100 -0.205 0.000 0.653 243 G HN 0.101 nan 8.290 nan 0.000 0.518 244 F N 1.354 121.326 119.950 0.035 0.000 2.370 244 F HA 0.600 5.128 4.527 0.001 0.000 0.319 244 F C 1.196 177.044 175.800 0.080 0.000 1.129 244 F CA 0.133 58.148 58.000 0.025 0.000 1.109 244 F CB 1.035 40.020 39.000 -0.024 0.000 1.262 244 F HN -0.083 nan 8.300 nan 0.000 0.534 245 T N 0.830 115.547 114.554 0.273 0.000 2.733 245 T HA 0.436 4.787 4.350 0.001 0.000 0.294 245 T C 0.022 174.890 174.700 0.279 0.000 0.956 245 T CA -0.701 61.511 62.100 0.187 0.000 0.987 245 T CB 0.378 69.275 68.868 0.048 0.000 0.920 245 T HN 0.695 nan 8.240 nan 0.000 0.470 246 T N 0.633 115.375 114.554 0.314 0.000 2.940 246 T HA 0.489 4.839 4.350 0.001 0.000 0.288 246 T C -0.258 174.653 174.700 0.351 0.000 1.045 246 T CA -1.125 61.172 62.100 0.328 0.000 1.018 246 T CB 1.397 70.383 68.868 0.196 0.000 1.151 246 T HN 0.370 nan 8.240 nan 0.000 0.529 247 N N 0.821 119.541 118.700 0.033 0.000 2.422 247 N HA 0.112 4.853 4.740 0.001 0.000 0.264 247 N C 0.944 176.369 175.510 -0.142 0.000 1.063 247 N CA -0.424 52.374 53.050 -0.420 0.000 0.959 247 N CB 1.424 39.347 38.487 -0.940 0.000 1.087 247 N HN 0.878 nan 8.380 nan 0.000 0.483 248 K N 2.680 123.054 120.400 -0.043 0.000 2.432 248 K HA 0.020 4.341 4.320 0.001 0.000 0.196 248 K C 0.375 177.006 176.600 0.051 0.000 1.038 248 K CA 0.956 57.271 56.287 0.046 0.000 0.986 248 K CB 0.002 32.562 32.500 0.101 0.000 0.782 248 K HN 0.435 nan 8.250 nan 0.000 0.485 249 N N 1.530 120.220 118.700 -0.016 0.000 2.521 249 N HA -0.042 4.698 4.740 0.001 0.000 0.188 249 N C -0.258 175.323 175.510 0.119 0.000 1.146 249 N CA -0.237 52.836 53.050 0.039 0.000 0.893 249 N CB 0.026 38.375 38.487 -0.230 0.000 0.975 249 N HN 0.311 nan 8.380 nan 0.000 0.451 250 R N 0.856 121.385 120.500 0.050 0.000 2.734 250 R HA 0.496 4.837 4.340 0.001 0.000 0.266 250 R C -0.687 175.678 176.300 0.107 0.000 1.044 250 R CA -0.170 55.956 56.100 0.044 0.000 1.128 250 R CB 0.473 30.768 30.300 -0.009 0.000 1.010 250 R HN -0.146 nan 8.270 nan 0.000 0.461 251 A N 2.390 125.210 122.820 0.000 0.000 2.520 251 A HA 0.434 4.755 4.320 0.001 0.000 0.298 251 A C -0.876 176.685 177.584 -0.038 0.000 1.051 251 A CA -1.109 50.953 52.037 0.043 0.000 0.690 251 A CB 1.544 20.664 19.000 0.201 0.000 1.281 251 A HN 0.793 nan 8.150 nan 0.000 0.402 252 R N 0.647 121.156 120.500 0.014 0.000 2.308 252 R HA 0.521 4.861 4.340 0.001 0.000 0.305 252 R C -0.146 176.174 176.300 0.034 0.000 1.053 252 R CA -0.377 55.730 56.100 0.013 0.000 0.957 252 R CB 1.271 31.580 30.300 0.015 0.000 1.022 252 R HN 0.738 nan 8.270 nan 0.000 0.461 253 V N -0.222 119.721 119.914 0.049 0.000 2.960 253 V HA 0.371 4.492 4.120 0.001 0.000 0.315 253 V C 0.184 176.324 176.094 0.077 0.000 1.087 253 V CA -1.023 61.323 62.300 0.077 0.000 0.982 253 V CB 2.318 34.199 31.823 0.097 0.000 1.039 253 V HN 0.588 nan 8.190 nan 0.000 0.437 254 N N 1.980 120.718 118.700 0.063 0.000 2.376 254 N HA 0.073 4.814 4.740 0.001 0.000 0.177 254 N C 0.146 175.680 175.510 0.041 0.000 1.024 254 N CA 1.333 54.398 53.050 0.025 0.000 0.893 254 N CB -0.368 38.130 38.487 0.019 0.000 0.980 254 N HN 1.013 nan 8.380 nan 0.000 0.439 255 N N -1.759 117.024 118.700 0.140 0.000 3.308 255 N HA 0.118 4.859 4.740 0.001 0.000 0.276 255 N C 0.200 175.869 175.510 0.265 0.000 1.533 255 N CA -0.692 52.484 53.050 0.209 0.000 0.878 255 N CB 0.423 38.973 38.487 0.105 0.000 1.566 255 N HN -0.237 nan 8.380 nan 0.000 0.546 256 I N 0.418 121.117 120.570 0.216 0.000 2.394 256 I HA -0.098 4.073 4.170 0.001 0.000 0.251 256 I C 0.856 176.997 176.117 0.040 0.000 1.136 256 I CA 1.437 62.785 61.300 0.082 0.000 1.425 256 I CB -0.576 37.462 38.000 0.065 0.000 1.079 256 I HN 0.519 nan 8.210 nan 0.000 0.425 257 D N 0.275 120.708 120.400 0.054 0.000 2.123 257 D HA -0.168 4.473 4.640 0.001 0.000 0.196 257 D C 2.142 178.469 176.300 0.044 0.000 0.992 257 D CA 1.548 55.571 54.000 0.037 0.000 0.833 257 D CB -0.488 40.334 40.800 0.035 0.000 0.954 257 D HN 0.513 nan 8.370 nan 0.000 0.455 258 G N 1.233 110.074 108.800 0.068 0.000 2.440 258 G HA2 -0.214 3.746 3.960 0.001 0.000 0.218 258 G HA3 -0.214 3.746 3.960 0.001 0.000 0.218 258 G C 1.934 176.887 174.900 0.087 0.000 1.154 258 G CA 0.649 45.800 45.100 0.084 0.000 0.767 258 G HN 0.200 nan 8.290 nan 0.000 0.552 259 V N 1.051 120.990 119.914 0.041 0.000 2.261 259 V HA -0.148 3.973 4.120 0.001 0.000 0.246 259 V C 2.941 179.032 176.094 -0.005 0.000 1.047 259 V CA 1.607 63.893 62.300 -0.024 0.000 1.015 259 V CB -0.517 31.207 31.823 -0.165 0.000 0.642 259 V HN 0.356 nan 8.190 nan 0.000 0.446 260 L N -0.270 120.933 121.223 -0.033 0.000 2.042 260 L HA -0.237 4.103 4.340 0.001 0.000 0.210 260 L C 2.606 179.473 176.870 -0.006 0.000 1.076 260 L CA 2.034 56.842 54.840 -0.054 0.000 0.749 260 L CB -0.617 41.415 42.059 -0.045 0.000 0.893 260 L HN 0.441 nan 8.230 nan 0.000 0.432 261 E N -0.507 119.715 120.200 0.037 0.000 2.106 261 E HA -0.260 4.091 4.350 0.001 0.000 0.192 261 E C 2.172 178.823 176.600 0.085 0.000 0.984 261 E CA 1.064 57.490 56.400 0.043 0.000 0.806 261 E CB -0.091 29.636 29.700 0.046 0.000 0.750 261 E HN 0.455 nan 8.360 nan 0.000 0.458 262 Y N 0.982 121.298 120.300 0.028 0.000 2.145 262 Y HA -0.224 4.326 4.550 0.001 0.000 0.286 262 Y C 1.997 177.998 175.900 0.169 0.000 1.145 262 Y CA 1.865 60.038 58.100 0.121 0.000 1.148 262 Y CB -0.096 38.440 38.460 0.126 0.000 0.981 262 Y HN 0.009 nan 8.280 nan 0.000 0.507 263 I N 0.248 120.946 120.570 0.213 0.000 2.226 263 I HA -0.306 3.865 4.170 0.001 0.000 0.245 263 I C 2.255 178.415 176.117 0.071 0.000 1.100 263 I CA 1.808 63.150 61.300 0.070 0.000 1.374 263 I CB -0.423 37.395 38.000 -0.303 0.000 1.057 263 I HN 0.287 nan 8.210 nan 0.000 0.413 264 E N 0.672 120.875 120.200 0.005 0.000 2.077 264 E HA -0.282 4.068 4.350 0.001 0.000 0.193 264 E C 2.161 178.725 176.600 -0.060 0.000 0.989 264 E CA 1.199 57.595 56.400 -0.007 0.000 0.800 264 E CB -0.079 29.605 29.700 -0.026 0.000 0.746 264 E HN 0.339 nan 8.360 nan 0.000 0.452 265 K N 0.228 120.539 120.400 -0.149 0.000 2.020 265 K HA -0.198 4.123 4.320 0.001 0.000 0.212 265 K C 1.641 177.952 176.600 -0.480 0.000 1.050 265 K CA 1.765 57.827 56.287 -0.374 0.000 0.929 265 K CB -0.197 31.981 32.500 -0.537 0.000 0.714 265 K HN 0.172 nan 8.250 nan 0.000 0.443 266 W N 0.786 121.995 121.300 -0.151 0.000 2.678 266 W HA -0.020 4.641 4.660 0.001 0.000 0.256 266 W C 2.141 178.644 176.519 -0.026 0.000 1.280 266 W CA 0.727 58.014 57.345 -0.097 0.000 1.345 266 W CB -0.076 29.317 29.460 -0.113 0.000 1.118 266 W HN 0.147 nan 8.180 nan 0.000 0.629 267 T N -0.595 114.079 114.554 0.200 0.000 2.708 267 T HA -0.206 4.145 4.350 0.001 0.000 0.266 267 T C 1.883 176.539 174.700 -0.073 0.000 1.037 267 T CA 1.963 64.112 62.100 0.081 0.000 1.146 267 T CB -0.476 68.503 68.868 0.185 0.000 0.865 267 T HN 0.004 nan 8.240 nan 0.000 0.435 268 S N 1.066 116.710 115.700 -0.094 0.000 2.377 268 S HA -0.020 4.451 4.470 0.001 0.000 0.223 268 S C 2.171 176.676 174.600 -0.159 0.000 1.030 268 S CA 0.734 58.856 58.200 -0.128 0.000 0.970 268 S CB -0.181 62.934 63.200 -0.142 0.000 0.830 268 S HN 0.536 nan 8.310 nan 0.000 0.473 269 Q N 0.771 120.429 119.800 -0.238 0.000 2.432 269 Q HA 0.017 4.358 4.340 0.001 0.000 0.205 269 Q C 2.183 178.168 176.000 -0.025 0.000 0.945 269 Q CA 0.269 55.914 55.803 -0.264 0.000 0.924 269 Q CB -0.126 28.180 28.738 -0.721 0.000 1.016 269 Q HN 0.569 nan 8.270 nan 0.000 0.503 270 R N 0.884 121.420 120.500 0.059 0.000 2.127 270 R HA -0.151 4.189 4.340 0.001 0.000 0.238 270 R C 1.661 177.930 176.300 -0.052 0.000 1.134 270 R CA 1.261 57.397 56.100 0.061 0.000 0.975 270 R CB -0.239 29.975 30.300 -0.142 0.000 0.865 270 R HN 0.064 nan 8.270 nan 0.000 0.447 271 E N 1.360 121.512 120.200 -0.080 0.000 2.204 271 E HA -0.124 4.226 4.350 0.001 0.000 0.195 271 E C 1.805 178.367 176.600 -0.063 0.000 0.990 271 E CA 1.648 58.002 56.400 -0.077 0.000 0.821 271 E CB 0.048 29.705 29.700 -0.073 0.000 0.750 271 E HN 0.593 nan 8.360 nan 0.000 0.477 272 S N -0.471 115.196 115.700 -0.055 0.000 2.562 272 S HA 0.057 4.527 4.470 0.001 0.000 0.221 272 S C 1.147 175.708 174.600 -0.065 0.000 0.975 272 S CA -0.187 57.984 58.200 -0.049 0.000 0.918 272 S CB -0.196 62.976 63.200 -0.046 0.000 0.772 272 S HN 0.041 nan 8.310 nan 0.000 0.531 273 L N 2.589 123.743 121.223 -0.116 0.000 2.426 273 L HA 0.272 4.612 4.340 0.001 0.000 0.271 273 L C -1.276 175.401 176.870 -0.322 0.000 1.169 273 L CA -1.708 52.947 54.840 -0.308 0.000 0.836 273 L CB 0.453 42.180 42.059 -0.553 0.000 1.112 273 L HN 0.044 nan 8.230 nan 0.000 0.465 274 P HA -0.019 nan 4.420 nan 0.000 0.249 274 P C -1.085 176.241 177.300 0.044 0.000 1.241 274 P CA 0.646 63.708 63.100 -0.064 0.000 0.781 274 P CB -0.083 31.677 31.700 0.099 0.000 1.088 275 Y N -2.990 117.339 120.300 0.050 0.000 2.588 275 Y HA 0.661 5.212 4.550 0.001 0.000 0.343 275 Y C -0.504 175.363 175.900 -0.055 0.000 1.065 275 Y CA -2.060 56.029 58.100 -0.018 0.000 1.038 275 Y CB 0.084 38.377 38.460 -0.278 0.000 1.297 275 Y HN -0.380 nan 8.280 nan 0.000 0.467 276 D N 2.553 123.019 120.400 0.111 0.000 2.302 276 D HA 0.436 5.076 4.640 0.001 0.000 0.248 276 D C -0.161 176.198 176.300 0.098 0.000 1.094 276 D CA 0.111 54.138 54.000 0.045 0.000 0.897 276 D CB 1.437 42.240 40.800 0.004 0.000 1.200 276 D HN 0.751 nan 8.370 nan 0.000 0.429 277 I N -1.500 119.112 120.570 0.070 0.000 2.689 277 I HA 0.462 4.632 4.170 0.001 0.000 0.299 277 I C -0.136 176.078 176.117 0.161 0.000 1.059 277 I CA -0.835 60.534 61.300 0.115 0.000 1.055 277 I CB 2.428 40.513 38.000 0.142 0.000 1.243 277 I HN 0.041 nan 8.210 nan 0.000 0.425 278 D N 2.418 122.922 120.400 0.173 0.000 2.469 278 D HA 0.472 5.112 4.640 0.001 0.000 0.215 278 D C 0.419 176.850 176.300 0.218 0.000 1.154 278 D CA 0.010 54.136 54.000 0.211 0.000 0.832 278 D CB 1.074 41.924 40.800 0.083 0.000 1.008 278 D HN 0.993 nan 8.370 nan 0.000 0.506 279 G N -0.256 108.656 108.800 0.187 0.000 2.335 279 G HA2 0.402 4.362 3.960 0.001 0.000 0.291 279 G HA3 0.402 4.362 3.960 0.001 0.000 0.291 279 G C -2.074 172.763 174.900 -0.105 0.000 1.261 279 G CA -0.797 44.173 45.100 -0.216 0.000 0.871 279 G HN 0.027 nan 8.290 nan 0.000 0.491 280 I N 0.795 121.277 120.570 -0.147 0.000 2.571 280 I HA 0.455 4.625 4.170 0.001 0.000 0.289 280 I C -0.339 175.702 176.117 -0.127 0.000 1.115 280 I CA -0.762 60.505 61.300 -0.055 0.000 1.045 280 I CB 1.366 39.383 38.000 0.028 0.000 1.238 280 I HN 0.301 nan 8.210 nan 0.000 0.424 281 V N 6.949 126.770 119.914 -0.154 0.000 2.439 281 V HA 0.490 4.610 4.120 0.001 0.000 0.282 281 V C -0.024 175.951 176.094 -0.200 0.000 1.039 281 V CA -0.468 61.712 62.300 -0.200 0.000 0.913 281 V CB 2.022 33.724 31.823 -0.202 0.000 0.983 281 V HN 0.438 nan 8.190 nan 0.000 0.460 282 I N 5.090 125.516 120.570 -0.241 0.000 2.433 282 I HA 0.548 4.718 4.170 0.001 0.000 0.292 282 I C -0.091 175.998 176.117 -0.047 0.000 1.001 282 I CA -0.213 60.964 61.300 -0.206 0.000 1.119 282 I CB 1.708 39.492 38.000 -0.359 0.000 1.289 282 I HN 0.476 nan 8.210 nan 0.000 0.438 283 K N 4.371 124.862 120.400 0.151 0.000 2.468 283 K HA 0.548 4.869 4.320 0.001 0.000 0.252 283 K C -1.195 175.670 176.600 0.442 0.000 0.932 283 K CA -0.967 55.526 56.287 0.344 0.000 0.794 283 K CB 2.639 35.321 32.500 0.303 0.000 1.241 283 K HN 0.221 nan 8.250 nan 0.000 0.428 284 V N 3.403 123.611 119.914 0.491 0.000 2.539 284 V HA -0.140 3.980 4.120 0.001 0.000 0.300 284 V C 1.421 177.544 176.094 0.048 0.000 1.019 284 V CA 0.493 62.917 62.300 0.207 0.000 1.160 284 V CB 0.096 31.987 31.823 0.113 0.000 0.901 284 V HN 0.770 nan 8.190 nan 0.000 0.481 285 N N 3.716 122.397 118.700 -0.032 0.000 2.106 285 N HA -0.117 4.624 4.740 0.001 0.000 0.188 285 N C 1.004 176.424 175.510 -0.151 0.000 1.029 285 N CA 0.939 53.950 53.050 -0.066 0.000 0.848 285 N CB -0.038 38.413 38.487 -0.061 0.000 1.007 285 N HN 0.847 nan 8.380 nan 0.000 0.423 286 D N 0.473 120.769 120.400 -0.173 0.000 2.417 286 D HA -0.052 4.589 4.640 0.001 0.000 0.250 286 D C 1.376 177.502 176.300 -0.291 0.000 1.166 286 D CA -0.046 53.831 54.000 -0.204 0.000 0.881 286 D CB 0.828 41.526 40.800 -0.171 0.000 1.164 286 D HN 0.192 nan 8.370 nan 0.000 0.467 287 L N 3.385 124.406 121.223 -0.337 0.000 2.056 287 L HA -0.163 4.177 4.340 0.001 0.000 0.207 287 L C 1.946 178.594 176.870 -0.370 0.000 1.078 287 L CA 0.731 55.295 54.840 -0.460 0.000 0.749 287 L CB -0.285 41.439 42.059 -0.558 0.000 0.901 287 L HN 0.423 nan 8.230 nan 0.000 0.433 288 D N 0.002 120.248 120.400 -0.256 0.000 2.104 288 D HA -0.206 4.435 4.640 0.001 0.000 0.194 288 D C 2.304 178.490 176.300 -0.190 0.000 0.994 288 D CA 1.189 55.076 54.000 -0.188 0.000 0.830 288 D CB -0.195 40.526 40.800 -0.132 0.000 0.959 288 D HN 0.400 nan 8.370 nan 0.000 0.452 289 Q N 0.231 119.912 119.800 -0.198 0.000 2.135 289 Q HA -0.175 4.166 4.340 0.001 0.000 0.204 289 Q C 2.260 178.124 176.000 -0.226 0.000 0.981 289 Q CA 1.010 56.706 55.803 -0.179 0.000 0.856 289 Q CB -0.129 28.511 28.738 -0.164 0.000 0.902 289 Q HN 0.466 nan 8.270 nan 0.000 0.425 290 Q N 0.550 120.107 119.800 -0.404 0.000 2.061 290 Q HA -0.200 4.141 4.340 0.001 0.000 0.204 290 Q C 1.569 177.251 176.000 -0.530 0.000 0.984 290 Q CA 1.453 56.787 55.803 -0.781 0.000 0.846 290 Q CB -0.049 27.803 28.738 -1.477 0.000 0.902 290 Q HN 0.347 nan 8.270 nan 0.000 0.421 291 D N 0.486 120.685 120.400 -0.336 0.000 2.123 291 D HA -0.175 4.466 4.640 0.001 0.000 0.196 291 D C 1.619 177.899 176.300 -0.033 0.000 0.992 291 D CA 1.069 55.000 54.000 -0.116 0.000 0.833 291 D CB -0.087 40.654 40.800 -0.098 0.000 0.954 291 D HN 0.260 nan 8.370 nan 0.000 0.455 292 E N -0.705 119.454 120.200 -0.068 0.000 2.085 292 E HA -0.174 4.177 4.350 0.001 0.000 0.194 292 E C 1.822 178.430 176.600 0.013 0.000 0.994 292 E CA 0.968 57.351 56.400 -0.029 0.000 0.801 292 E CB 0.118 29.785 29.700 -0.055 0.000 0.743 292 E HN 0.108 nan 8.360 nan 0.000 0.453 293 M N -0.400 119.219 119.600 0.031 0.000 2.288 293 M HA 0.095 4.575 4.480 0.001 0.000 0.266 293 M C 1.558 177.943 176.300 0.142 0.000 1.072 293 M CA 1.263 56.615 55.300 0.088 0.000 1.132 293 M CB -1.020 31.667 32.600 0.146 0.000 1.386 293 M HN 0.267 nan 8.290 nan 0.000 0.432 294 G N 0.528 109.458 108.800 0.218 0.000 2.575 294 G HA2 -0.283 3.678 3.960 0.001 0.000 0.267 294 G HA3 -0.283 3.678 3.960 0.001 0.000 0.267 294 G C -0.524 174.465 174.900 0.149 0.000 1.264 294 G CA -0.373 44.905 45.100 0.297 0.000 0.935 294 G HN 0.369 nan 8.290 nan 0.000 0.568 295 F N 0.681 120.714 119.950 0.139 0.000 2.563 295 F HA 0.626 5.154 4.527 0.001 0.000 0.316 295 F C 1.214 177.034 175.800 0.033 0.000 1.076 295 F CA 0.024 58.062 58.000 0.064 0.000 0.921 295 F CB 2.354 41.395 39.000 0.068 0.000 1.209 295 F HN 0.886 nan 8.300 nan 0.000 0.462 296 T N -1.744 112.912 114.554 0.171 0.000 2.753 296 T HA 0.108 4.458 4.350 0.001 0.000 0.309 296 T C 0.861 175.643 174.700 0.136 0.000 1.043 296 T CA -0.327 61.843 62.100 0.116 0.000 0.964 296 T CB 0.607 69.508 68.868 0.056 0.000 1.206 296 T HN 0.698 nan 8.240 nan 0.000 0.528 297 Q N -0.510 119.339 119.800 0.082 0.000 2.364 297 Q HA -0.062 4.279 4.340 0.001 0.000 0.207 297 Q C 1.845 177.882 176.000 0.061 0.000 0.970 297 Q CA 1.234 57.074 55.803 0.062 0.000 0.888 297 Q CB -0.044 28.718 28.738 0.040 0.000 0.951 297 Q HN 0.617 nan 8.270 nan 0.000 0.469 298 K N -0.877 119.565 120.400 0.069 0.000 2.306 298 K HA 0.125 4.446 4.320 0.001 0.000 0.200 298 K C -0.166 176.492 176.600 0.097 0.000 1.083 298 K CA 0.406 56.729 56.287 0.059 0.000 0.959 298 K CB 0.970 33.487 32.500 0.029 0.000 0.994 298 K HN -0.129 nan 8.250 nan 0.000 0.492 299 S N 1.311 117.079 115.700 0.113 0.000 2.564 299 S HA 0.489 4.959 4.470 0.001 0.000 0.274 299 S C -2.956 171.576 174.600 -0.114 0.000 1.124 299 S CA -1.417 56.803 58.200 0.033 0.000 0.869 299 S CB 2.014 65.168 63.200 -0.077 0.000 1.105 299 S HN -0.001 nan 8.310 nan 0.000 0.472 300 P HA 0.222 nan 4.420 nan 0.000 0.268 300 P C -0.049 176.777 177.300 -0.791 0.000 1.205 300 P CA -0.125 62.134 63.100 -1.402 0.000 0.771 300 P CB 0.500 30.807 31.700 -2.322 0.000 0.858 301 R N 2.387 122.567 120.500 -0.534 0.000 2.307 301 R HA 0.030 4.370 4.340 0.001 0.000 0.199 301 R C 1.249 177.522 176.300 -0.045 0.000 1.000 301 R CA 0.890 56.886 56.100 -0.173 0.000 1.023 301 R CB -0.053 30.217 30.300 -0.051 0.000 0.908 301 R HN 0.702 nan 8.270 nan 0.000 0.473 302 W N -0.855 120.409 121.300 -0.059 0.000 3.239 302 W HA 0.580 5.241 4.660 0.000 0.000 0.348 302 W C -0.418 176.235 176.519 0.224 0.000 1.183 302 W CA -0.533 56.830 57.345 0.030 0.000 1.819 302 W CB 0.176 29.591 29.460 -0.075 0.000 1.091 302 W HN -0.156 nan 8.180 nan 0.000 0.629 303 A N 1.473 124.293 122.820 -0.001 0.000 2.572 303 A HA 0.796 5.117 4.320 0.001 0.000 0.295 303 A C -1.802 175.566 177.584 -0.359 0.000 1.072 303 A CA -0.690 51.277 52.037 -0.117 0.000 0.691 303 A CB 2.219 20.981 19.000 -0.397 0.000 1.291 303 A HN 0.283 nan 8.150 nan 0.000 0.404 304 I N 0.198 120.415 120.570 -0.588 0.000 2.841 304 I HA 0.649 4.819 4.170 0.001 0.000 0.298 304 I C -0.536 175.287 176.117 -0.489 0.000 1.304 304 I CA -0.726 60.185 61.300 -0.648 0.000 1.019 304 I CB 2.117 39.454 38.000 -1.106 0.000 1.282 304 I HN 0.942 nan 8.210 nan 0.000 0.432 305 A N 5.974 128.554 122.820 -0.400 0.000 2.273 305 A HA 0.379 4.699 4.320 0.001 0.000 0.320 305 A C -1.200 176.172 177.584 -0.354 0.000 1.358 305 A CA -0.281 51.558 52.037 -0.330 0.000 0.910 305 A CB 0.097 18.925 19.000 -0.287 0.000 1.159 305 A HN 0.638 nan 8.150 nan 0.000 0.526 306 Y N 3.504 123.550 120.300 -0.424 0.000 2.442 306 Y HA 0.346 4.897 4.550 0.001 0.000 0.330 306 Y C -0.152 175.492 175.900 -0.427 0.000 1.129 306 Y CA 0.241 58.082 58.100 -0.432 0.000 1.365 306 Y CB 0.693 38.916 38.460 -0.394 0.000 1.233 306 Y HN 0.448 nan 8.280 nan 0.000 0.529 307 K N 7.569 127.308 120.400 -1.101 0.000 2.307 307 K HA 0.215 4.536 4.320 0.001 0.000 0.263 307 K C -1.107 174.995 176.600 -0.831 0.000 0.973 307 K CA -0.630 55.223 56.287 -0.722 0.000 0.846 307 K CB 0.714 33.065 32.500 -0.248 0.000 1.100 307 K HN 0.525 nan 8.250 nan 0.000 0.438 308 F N 3.807 123.558 119.950 -0.332 0.000 2.563 308 F HA 0.086 4.614 4.527 0.001 0.000 0.363 308 F C -0.685 175.070 175.800 -0.076 0.000 1.123 308 F CA -0.860 57.068 58.000 -0.121 0.000 1.307 308 F CB -0.535 38.478 39.000 0.020 0.000 1.115 308 F HN 0.425 nan 8.300 nan 0.000 0.592 309 P HA 0.000 nan 4.420 nan 0.000 0.216 309 P CA 0.000 63.151 63.100 0.085 0.000 0.800 309 P CB 0.000 31.749 31.700 0.081 0.000 0.726