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 1iaw_1_A DATA FIRST_RESID 10 DATA SEQUENCE EPDDDLERVR ATLYSLDPDG DRTAGVLRDT LDQLYDGQRT GRWNFDQLHK DATA SEQUENCE TEKTHMGTLV EINLHREFQF GDGFETDYEI AGVQVDCKFS MSQGAWMLPP DATA SEQUENCE ESIGHICLVI WASDQQCAWT AGLVKVIPQF LGTANRDLKR RLTPEGRAQV DATA SEQUENCE VKLWPDHGKL QENLLLHIPG DVRDQIFSAK SSRGNQHGQA RVNELFRRVH DATA SEQUENCE GRLIGRAVIA TVAQQDDFMK RVRGSGGARS ILRPEGIIIL GHQDNDPKVA DATA SEQUENCE NDLGLPVPRK GQVVAARVVP ADEGDQRQTA EIQGRRWAVA VPGDPIVEAP DATA SEQUENCE VVPR 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 10 E HA 0.000 nan 4.350 nan 0.000 0.291 10 E C 0.000 176.590 176.600 -0.017 0.000 1.382 10 E CA 0.000 56.388 56.400 -0.019 0.000 0.976 10 E CB 0.000 29.688 29.700 -0.020 0.000 0.812 11 P HA -0.211 nan 4.420 nan 0.000 0.205 11 P C 0.830 178.121 177.300 -0.015 0.000 1.181 11 P CA 1.164 64.261 63.100 -0.004 0.000 0.933 11 P CB 0.125 31.832 31.700 0.013 0.000 0.775 12 D N -0.482 119.911 120.400 -0.013 0.000 2.133 12 D HA -0.182 4.465 4.640 0.013 0.000 0.192 12 D C 1.754 178.030 176.300 -0.039 0.000 1.001 12 D CA 1.316 55.301 54.000 -0.026 0.000 0.844 12 D CB -0.419 40.369 40.800 -0.020 0.000 0.944 12 D HN 0.138 nan 8.370 nan 0.000 0.447 13 D N 0.361 120.741 120.400 -0.033 0.000 2.077 13 D HA -0.122 4.525 4.640 0.013 0.000 0.196 13 D C 1.649 177.923 176.300 -0.044 0.000 0.986 13 D CA 0.807 54.785 54.000 -0.038 0.000 0.829 13 D CB -0.285 40.497 40.800 -0.030 0.000 0.983 13 D HN 0.163 nan 8.370 nan 0.000 0.453 14 D N 0.712 121.090 120.400 -0.036 0.000 2.178 14 D HA -0.106 4.541 4.640 0.013 0.000 0.201 14 D C 2.216 178.484 176.300 -0.053 0.000 0.980 14 D CA 0.124 54.102 54.000 -0.037 0.000 0.842 14 D CB -0.275 40.513 40.800 -0.021 0.000 0.948 14 D HN 0.185 nan 8.370 nan 0.000 0.472 15 L N 0.787 121.977 121.223 -0.056 0.000 2.046 15 L HA -0.168 4.179 4.340 0.013 0.000 0.208 15 L C 1.908 178.712 176.870 -0.110 0.000 1.077 15 L CA 1.491 56.285 54.840 -0.076 0.000 0.747 15 L CB -0.015 42.004 42.059 -0.068 0.000 0.896 15 L HN -0.033 nan 8.230 nan 0.000 0.432 16 E N -0.684 119.452 120.200 -0.106 0.000 2.285 16 E HA -0.214 4.143 4.350 0.013 0.000 0.194 16 E C 2.116 178.640 176.600 -0.128 0.000 0.997 16 E CA 0.382 56.699 56.400 -0.137 0.000 0.845 16 E CB 0.091 29.721 29.700 -0.117 0.000 0.782 16 E HN 0.395 nan 8.360 nan 0.000 0.491 17 R N 0.741 121.185 120.500 -0.093 0.000 2.096 17 R HA -0.113 4.234 4.340 0.013 0.000 0.235 17 R C 2.098 178.344 176.300 -0.091 0.000 1.127 17 R CA 0.882 56.936 56.100 -0.077 0.000 0.968 17 R CB -0.006 30.261 30.300 -0.055 0.000 0.861 17 R HN -0.013 nan 8.270 nan 0.000 0.440 18 V N 0.739 120.588 119.914 -0.107 0.000 2.323 18 V HA -0.172 3.956 4.120 0.013 0.000 0.244 18 V C 2.521 178.518 176.094 -0.161 0.000 1.041 18 V CA 1.893 64.119 62.300 -0.124 0.000 1.025 18 V CB -0.675 31.074 31.823 -0.122 0.000 0.656 18 V HN 0.385 nan 8.190 nan 0.000 0.451 19 R N 0.747 121.116 120.500 -0.217 0.000 2.094 19 R HA -0.234 4.113 4.340 0.013 0.000 0.239 19 R C 2.303 178.396 176.300 -0.345 0.000 1.137 19 R CA 2.111 57.995 56.100 -0.361 0.000 0.943 19 R CB -0.628 29.398 30.300 -0.457 0.000 0.850 19 R HN 0.459 nan 8.270 nan 0.000 0.433 20 A N 0.002 122.676 122.820 -0.242 0.000 1.948 20 A HA -0.168 4.160 4.320 0.013 0.000 0.220 20 A C 2.215 179.776 177.584 -0.039 0.000 1.177 20 A CA 2.227 54.183 52.037 -0.135 0.000 0.636 20 A CB -0.827 18.119 19.000 -0.090 0.000 0.815 20 A HN 0.534 nan 8.150 nan 0.000 0.449 21 T N -0.048 114.479 114.554 -0.046 0.000 2.812 21 T HA 0.022 4.380 4.350 0.013 0.000 0.264 21 T C 1.818 176.540 174.700 0.037 0.000 1.042 21 T CA 1.165 63.267 62.100 0.004 0.000 1.140 21 T CB -0.284 68.578 68.868 -0.010 0.000 0.870 21 T HN 0.354 nan 8.240 nan 0.000 0.445 22 L N -0.247 120.977 121.223 0.002 0.000 2.046 22 L HA -0.108 4.240 4.340 0.013 0.000 0.208 22 L C 2.371 179.389 176.870 0.246 0.000 1.077 22 L CA 1.384 56.256 54.840 0.053 0.000 0.747 22 L CB -0.493 41.555 42.059 -0.019 0.000 0.896 22 L HN 0.245 nan 8.230 nan 0.000 0.432 23 Y N -0.781 119.495 120.300 -0.039 0.000 2.403 23 Y HA -0.218 4.339 4.550 0.012 0.000 0.291 23 Y C 2.945 178.913 175.900 0.112 0.000 1.143 23 Y CA 1.080 59.205 58.100 0.043 0.000 1.257 23 Y CB -0.591 37.834 38.460 -0.058 0.000 0.984 23 Y HN 0.168 nan 8.280 nan 0.000 0.550 24 S N -0.801 115.033 115.700 0.224 0.000 2.395 24 S HA -0.048 4.429 4.470 0.013 0.000 0.225 24 S C 1.946 176.639 174.600 0.155 0.000 1.027 24 S CA 0.670 58.964 58.200 0.155 0.000 0.965 24 S CB -0.208 63.056 63.200 0.106 0.000 0.812 24 S HN 0.404 nan 8.310 nan 0.000 0.482 25 L N 0.259 121.581 121.223 0.165 0.000 2.102 25 L HA 0.197 4.545 4.340 0.013 0.000 0.202 25 L C 0.617 177.651 176.870 0.273 0.000 1.076 25 L CA 0.964 55.922 54.840 0.196 0.000 0.761 25 L CB -0.225 41.929 42.059 0.157 0.000 0.921 25 L HN 0.281 nan 8.230 nan 0.000 0.444 26 D N -0.455 120.131 120.400 0.311 0.000 2.513 26 D HA 0.140 4.788 4.640 0.013 0.000 0.295 26 D C -1.617 174.894 176.300 0.352 0.000 1.202 26 D CA -2.056 52.125 54.000 0.302 0.000 0.849 26 D CB 0.847 41.852 40.800 0.341 0.000 1.116 26 D HN -0.102 nan 8.370 nan 0.000 0.502 27 P HA -0.151 nan 4.420 nan 0.000 0.217 27 P C 0.437 177.854 177.300 0.194 0.000 1.151 27 P CA 1.213 64.440 63.100 0.211 0.000 0.849 27 P CB 0.596 32.362 31.700 0.109 0.000 0.787 28 D N -1.893 118.524 120.400 0.028 0.000 2.366 28 D HA 0.115 4.763 4.640 0.013 0.000 0.205 28 D C 1.656 177.717 176.300 -0.399 0.000 1.022 28 D CA 1.144 55.107 54.000 -0.061 0.000 0.868 28 D CB 0.141 40.929 40.800 -0.021 0.000 0.953 28 D HN 0.262 nan 8.370 nan 0.000 0.514 29 G N 1.544 109.902 108.800 -0.737 0.000 2.176 29 G HA2 -0.245 3.723 3.960 0.013 0.000 0.232 29 G HA3 -0.245 3.723 3.960 0.013 0.000 0.232 29 G C 0.767 175.390 174.900 -0.461 0.000 0.986 29 G CA 0.393 44.829 45.100 -1.107 0.000 0.643 29 G HN 0.153 nan 8.290 nan 0.000 0.522 30 D N 0.486 120.733 120.400 -0.255 0.000 2.123 30 D HA -0.084 4.564 4.640 0.013 0.000 0.196 30 D C 2.545 178.716 176.300 -0.216 0.000 0.992 30 D CA 1.425 55.325 54.000 -0.168 0.000 0.833 30 D CB -0.141 40.603 40.800 -0.093 0.000 0.954 30 D HN 0.623 nan 8.370 nan 0.000 0.455 31 R N 0.279 120.667 120.500 -0.187 0.000 2.062 31 R HA -0.056 4.292 4.340 0.013 0.000 0.231 31 R C 2.479 178.612 176.300 -0.279 0.000 1.136 31 R CA 1.460 57.429 56.100 -0.217 0.000 0.948 31 R CB -0.745 29.448 30.300 -0.179 0.000 0.845 31 R HN 0.109 nan 8.270 nan 0.000 0.430 32 T N 1.316 115.727 114.554 -0.238 0.000 2.607 32 T HA -0.228 4.129 4.350 0.013 0.000 0.267 32 T C 2.040 176.322 174.700 -0.697 0.000 1.049 32 T CA 1.759 63.646 62.100 -0.356 0.000 1.162 32 T CB -0.466 68.102 68.868 -0.500 0.000 0.863 32 T HN 0.427 nan 8.240 nan 0.000 0.424 33 A N 1.385 123.608 122.820 -0.995 0.000 1.917 33 A HA 0.018 4.345 4.320 0.013 0.000 0.219 33 A C 2.650 179.884 177.584 -0.583 0.000 1.182 33 A CA 2.082 53.435 52.037 -1.140 0.000 0.633 33 A CB -1.459 17.125 19.000 -0.692 0.000 0.819 33 A HN 0.551 nan 8.150 nan 0.000 0.448 34 G N -0.858 107.707 108.800 -0.392 0.000 2.432 34 G HA2 -0.076 3.891 3.960 0.013 0.000 0.219 34 G HA3 -0.076 3.891 3.960 0.013 0.000 0.219 34 G C 1.444 176.182 174.900 -0.271 0.000 1.135 34 G CA 1.215 46.154 45.100 -0.269 0.000 0.767 34 G HN 0.353 nan 8.290 nan 0.000 0.550 35 V N 0.867 120.592 119.914 -0.314 0.000 2.453 35 V HA -0.058 4.069 4.120 0.013 0.000 0.247 35 V C 2.866 178.797 176.094 -0.272 0.000 1.048 35 V CA 1.139 63.278 62.300 -0.269 0.000 1.049 35 V CB -0.351 31.322 31.823 -0.249 0.000 0.672 35 V HN 0.343 nan 8.190 nan 0.000 0.457 36 L N -0.142 120.875 121.223 -0.343 0.000 2.046 36 L HA -0.188 4.159 4.340 0.013 0.000 0.208 36 L C 2.747 179.460 176.870 -0.261 0.000 1.077 36 L CA 1.725 56.374 54.840 -0.318 0.000 0.747 36 L CB -0.667 41.162 42.059 -0.383 0.000 0.896 36 L HN 0.293 nan 8.230 nan 0.000 0.432 37 R N 0.901 121.256 120.500 -0.241 0.000 2.080 37 R HA -0.184 4.164 4.340 0.013 0.000 0.236 37 R C 1.844 178.046 176.300 -0.163 0.000 1.137 37 R CA 2.081 58.083 56.100 -0.164 0.000 0.943 37 R CB -0.668 29.555 30.300 -0.127 0.000 0.846 37 R HN 0.276 nan 8.270 nan 0.000 0.431 38 D N -0.653 119.647 120.400 -0.166 0.000 2.123 38 D HA -0.126 4.521 4.640 0.013 0.000 0.196 38 D C 1.760 177.957 176.300 -0.172 0.000 0.992 38 D CA 2.004 55.916 54.000 -0.147 0.000 0.833 38 D CB -0.582 40.135 40.800 -0.139 0.000 0.954 38 D HN 0.321 nan 8.370 nan 0.000 0.455 39 T N 1.379 115.811 114.554 -0.203 0.000 2.708 39 T HA -0.091 4.266 4.350 0.013 0.000 0.266 39 T C 2.258 176.795 174.700 -0.273 0.000 1.037 39 T CA 0.626 62.595 62.100 -0.218 0.000 1.146 39 T CB -0.381 68.342 68.868 -0.242 0.000 0.865 39 T HN 0.112 nan 8.240 nan 0.000 0.435 40 L N 1.082 122.101 121.223 -0.340 0.000 1.990 40 L HA -0.182 4.165 4.340 0.013 0.000 0.213 40 L C 2.572 178.954 176.870 -0.812 0.000 1.072 40 L CA 1.458 55.952 54.840 -0.576 0.000 0.755 40 L CB -0.752 40.988 42.059 -0.532 0.000 0.889 40 L HN 0.199 nan 8.230 nan 0.000 0.432 41 D N -0.534 119.589 120.400 -0.461 0.000 2.149 41 D HA -0.253 4.395 4.640 0.013 0.000 0.198 41 D C 2.107 178.326 176.300 -0.135 0.000 0.990 41 D CA 1.200 55.073 54.000 -0.211 0.000 0.839 41 D CB -0.209 40.549 40.800 -0.070 0.000 0.948 41 D HN 0.428 nan 8.370 nan 0.000 0.460 42 Q N -0.144 119.565 119.800 -0.152 0.000 2.084 42 Q HA -0.152 4.196 4.340 0.013 0.000 0.202 42 Q C 2.142 178.105 176.000 -0.061 0.000 0.978 42 Q CA 0.818 56.570 55.803 -0.086 0.000 0.844 42 Q CB -0.100 28.584 28.738 -0.091 0.000 0.898 42 Q HN 0.181 nan 8.270 nan 0.000 0.426 43 L N -0.008 121.144 121.223 -0.118 0.000 2.109 43 L HA -0.109 4.238 4.340 0.013 0.000 0.207 43 L C 1.768 178.661 176.870 0.040 0.000 1.086 43 L CA 1.601 56.414 54.840 -0.046 0.000 0.760 43 L CB -0.661 41.357 42.059 -0.067 0.000 0.910 43 L HN 0.334 nan 8.230 nan 0.000 0.437 44 Y N -0.671 119.617 120.300 -0.020 0.000 2.274 44 Y HA -0.232 4.326 4.550 0.013 0.000 0.290 44 Y C 1.131 177.005 175.900 -0.044 0.000 1.145 44 Y CA 0.339 58.410 58.100 -0.047 0.000 1.203 44 Y CB -0.015 38.437 38.460 -0.015 0.000 0.984 44 Y HN 0.219 nan 8.280 nan 0.000 0.533 45 D N -0.117 120.357 120.400 0.123 0.000 2.723 45 D HA -0.162 4.485 4.640 0.013 0.000 0.236 45 D C 1.227 177.560 176.300 0.055 0.000 1.138 45 D CA 0.623 54.659 54.000 0.060 0.000 0.676 45 D CB -1.220 39.603 40.800 0.039 0.000 1.069 45 D HN 0.512 nan 8.370 nan 0.000 0.430 46 G N 0.205 109.053 108.800 0.080 0.000 2.550 46 G HA2 -0.383 3.585 3.960 0.013 0.000 0.222 46 G HA3 -0.383 3.585 3.960 0.013 0.000 0.222 46 G C 1.197 176.097 174.900 0.000 0.000 1.113 46 G CA 1.419 46.554 45.100 0.059 0.000 0.748 46 G HN 0.568 nan 8.290 nan 0.000 0.585 47 Q N -0.072 119.695 119.800 -0.055 0.000 2.084 47 Q HA -0.123 4.224 4.340 0.013 0.000 0.202 47 Q C 2.563 178.575 176.000 0.020 0.000 0.978 47 Q CA 1.544 57.301 55.803 -0.075 0.000 0.844 47 Q CB -0.134 28.570 28.738 -0.058 0.000 0.898 47 Q HN 0.605 nan 8.270 nan 0.000 0.426 48 R N -0.443 120.076 120.500 0.031 0.000 2.075 48 R HA -0.044 4.304 4.340 0.013 0.000 0.220 48 R C 2.075 178.399 176.300 0.038 0.000 1.118 48 R CA 1.682 57.807 56.100 0.041 0.000 0.986 48 R CB -0.168 30.154 30.300 0.035 0.000 0.884 48 R HN 0.324 nan 8.270 nan 0.000 0.439 49 T N -3.390 111.181 114.554 0.030 0.000 3.081 49 T HA 0.204 4.561 4.350 0.013 0.000 0.250 49 T C 1.274 175.990 174.700 0.026 0.000 1.100 49 T CA 0.488 62.597 62.100 0.015 0.000 1.038 49 T CB 0.525 69.383 68.868 -0.016 0.000 0.962 49 T HN 0.462 nan 8.240 nan 0.000 0.516 50 G N 1.842 110.686 108.800 0.073 0.000 2.168 50 G HA2 -0.296 3.672 3.960 0.013 0.000 0.257 50 G HA3 -0.296 3.672 3.960 0.013 0.000 0.257 50 G C 0.149 175.121 174.900 0.119 0.000 0.997 50 G CA 0.210 45.406 45.100 0.159 0.000 0.708 50 G HN 0.685 nan 8.290 nan 0.000 0.520 51 R N -1.384 119.109 120.500 -0.011 0.000 2.528 51 R HA 0.552 4.900 4.340 0.013 0.000 0.271 51 R C 0.920 177.124 176.300 -0.160 0.000 1.056 51 R CA 0.013 55.976 56.100 -0.228 0.000 1.117 51 R CB 0.422 30.538 30.300 -0.307 0.000 1.085 51 R HN 0.646 nan 8.270 nan 0.000 0.530 52 W N -0.710 120.281 121.300 -0.514 0.000 1.526 52 W HA 0.358 5.026 4.660 0.012 0.000 0.218 52 W C -0.774 175.160 176.519 -0.975 0.000 0.797 52 W CA -0.450 56.508 57.345 -0.645 0.000 0.997 52 W CB 0.373 29.637 29.460 -0.328 0.000 0.926 52 W HN 0.219 nan 8.180 nan 0.000 0.483 53 N N 0.889 118.766 118.700 -1.372 0.000 2.238 53 N HA 0.180 4.927 4.740 0.013 0.000 0.302 53 N C -0.390 174.797 175.510 -0.540 0.000 1.072 53 N CA -0.699 51.830 53.050 -0.870 0.000 0.792 53 N CB 1.387 39.380 38.487 -0.822 0.000 1.425 53 N HN -0.062 nan 8.380 nan 0.000 0.478 54 F N 1.822 121.660 119.950 -0.186 0.000 2.269 54 F HA -0.123 4.411 4.527 0.012 0.000 0.301 54 F C 1.495 177.253 175.800 -0.070 0.000 1.082 54 F CA 1.604 59.644 58.000 0.067 0.000 1.360 54 F CB 0.209 39.303 39.000 0.157 0.000 1.041 54 F HN 0.643 nan 8.300 nan 0.000 0.512 55 D N -1.219 119.161 120.400 -0.034 0.000 2.363 55 D HA -0.122 4.525 4.640 0.013 0.000 0.226 55 D C 1.295 177.436 176.300 -0.266 0.000 1.020 55 D CA 0.479 54.410 54.000 -0.115 0.000 0.892 55 D CB -0.766 39.999 40.800 -0.059 0.000 0.900 55 D HN 0.404 nan 8.370 nan 0.000 0.531 56 Q N -0.012 119.553 119.800 -0.391 0.000 2.320 56 Q HA 0.229 4.576 4.340 0.013 0.000 0.201 56 Q C 0.067 175.798 176.000 -0.449 0.000 0.910 56 Q CA 0.014 55.541 55.803 -0.460 0.000 0.946 56 Q CB 0.519 28.883 28.738 -0.623 0.000 1.062 56 Q HN 0.401 nan 8.270 nan 0.000 0.503 57 L N 0.853 121.828 121.223 -0.415 0.000 2.343 57 L HA 0.326 4.674 4.340 0.013 0.000 0.275 57 L C 0.452 177.102 176.870 -0.368 0.000 1.056 57 L CA -0.979 53.616 54.840 -0.408 0.000 0.804 57 L CB 0.806 42.596 42.059 -0.448 0.000 1.203 57 L HN 0.180 nan 8.230 nan 0.000 0.440 58 H N 1.432 120.413 119.070 -0.149 0.000 2.660 58 H HA 0.035 4.598 4.556 0.012 0.000 0.374 58 H C 0.614 175.887 175.328 -0.091 0.000 1.291 58 H CA -0.037 55.949 56.048 -0.103 0.000 1.437 58 H CB 1.206 30.920 29.762 -0.081 0.000 1.509 58 H HN 0.562 nan 8.280 nan 0.000 0.614 59 K N 0.316 120.767 120.400 0.084 0.000 2.020 59 K HA -0.174 4.153 4.320 0.013 0.000 0.212 59 K C 1.735 178.365 176.600 0.050 0.000 1.050 59 K CA 2.243 58.559 56.287 0.049 0.000 0.929 59 K CB -0.221 32.309 32.500 0.049 0.000 0.714 59 K HN 0.717 nan 8.250 nan 0.000 0.443 60 T N -1.998 112.584 114.554 0.048 0.000 3.085 60 T HA 0.014 4.371 4.350 0.013 0.000 0.263 60 T C 1.459 176.187 174.700 0.048 0.000 1.127 60 T CA 0.757 62.885 62.100 0.047 0.000 1.103 60 T CB 0.055 68.937 68.868 0.022 0.000 0.921 60 T HN 0.316 nan 8.240 nan 0.000 0.510 61 E N 1.013 121.229 120.200 0.027 0.000 2.158 61 E HA -0.000 4.357 4.350 0.013 0.000 0.191 61 E C 2.185 178.787 176.600 0.003 0.000 0.982 61 E CA 0.570 56.974 56.400 0.007 0.000 0.823 61 E CB 0.067 29.751 29.700 -0.027 0.000 0.766 61 E HN 0.570 nan 8.360 nan 0.000 0.468 62 K N 0.040 120.409 120.400 -0.052 0.000 2.097 62 K HA -0.064 4.263 4.320 0.013 0.000 0.205 62 K C 2.221 178.948 176.600 0.213 0.000 1.050 62 K CA 1.244 57.502 56.287 -0.047 0.000 0.938 62 K CB -0.127 32.360 32.500 -0.023 0.000 0.718 62 K HN -0.029 nan 8.250 nan 0.000 0.442 63 T N 0.235 114.895 114.554 0.177 0.000 2.699 63 T HA -0.218 4.139 4.350 0.013 0.000 0.268 63 T C 1.619 176.456 174.700 0.228 0.000 1.036 63 T CA 1.712 63.934 62.100 0.203 0.000 1.147 63 T CB -0.367 68.590 68.868 0.148 0.000 0.862 63 T HN 0.305 nan 8.240 nan 0.000 0.446 64 H N 0.253 119.369 119.070 0.078 0.000 2.422 64 H HA -0.022 4.541 4.556 0.012 0.000 0.298 64 H C 2.062 177.417 175.328 0.045 0.000 1.098 64 H CA 1.568 57.645 56.048 0.048 0.000 1.315 64 H CB -0.428 29.342 29.762 0.014 0.000 1.382 64 H HN 0.186 nan 8.280 nan 0.000 0.523 65 M N -0.263 119.396 119.600 0.098 0.000 2.192 65 M HA -0.120 4.367 4.480 0.013 0.000 0.259 65 M C 2.335 178.522 176.300 -0.189 0.000 1.071 65 M CA 1.912 57.188 55.300 -0.038 0.000 1.082 65 M CB -0.838 31.872 32.600 0.183 0.000 1.373 65 M HN 0.327 nan 8.290 nan 0.000 0.408 66 G N -1.692 107.125 108.800 0.029 0.000 2.453 66 G HA2 -0.203 3.765 3.960 0.013 0.000 0.215 66 G HA3 -0.203 3.765 3.960 0.013 0.000 0.215 66 G C 1.425 176.298 174.900 -0.046 0.000 1.201 66 G CA 1.315 46.463 45.100 0.080 0.000 0.784 66 G HN 0.479 nan 8.290 nan 0.000 0.545 67 T N 1.616 116.105 114.554 -0.108 0.000 2.665 67 T HA -0.126 4.231 4.350 0.013 0.000 0.268 67 T C 2.427 176.994 174.700 -0.221 0.000 1.035 67 T CA 1.277 63.274 62.100 -0.171 0.000 1.151 67 T CB -0.305 68.407 68.868 -0.261 0.000 0.862 67 T HN 0.146 nan 8.240 nan 0.000 0.438 68 L N 0.608 121.618 121.223 -0.354 0.000 2.012 68 L HA -0.112 4.235 4.340 0.013 0.000 0.210 68 L C 2.705 179.476 176.870 -0.166 0.000 1.073 68 L CA 1.143 55.824 54.840 -0.265 0.000 0.748 68 L CB -0.919 40.971 42.059 -0.281 0.000 0.891 68 L HN 0.165 nan 8.230 nan 0.000 0.431 69 V N -0.151 119.648 119.914 -0.192 0.000 2.392 69 V HA -0.264 3.864 4.120 0.013 0.000 0.249 69 V C 2.636 178.754 176.094 0.040 0.000 1.059 69 V CA 1.929 64.153 62.300 -0.128 0.000 1.051 69 V CB -0.565 31.128 31.823 -0.216 0.000 0.658 69 V HN 0.513 nan 8.190 nan 0.000 0.455 70 E N 0.507 120.750 120.200 0.072 0.000 2.072 70 E HA -0.180 4.178 4.350 0.013 0.000 0.191 70 E C 2.138 178.889 176.600 0.251 0.000 0.985 70 E CA 1.595 58.121 56.400 0.210 0.000 0.801 70 E CB -0.156 29.600 29.700 0.094 0.000 0.750 70 E HN 0.620 nan 8.360 nan 0.000 0.452 71 I N 1.380 122.002 120.570 0.088 0.000 2.315 71 I HA -0.244 3.933 4.170 0.013 0.000 0.248 71 I C 2.059 178.223 176.117 0.078 0.000 1.117 71 I CA 0.839 62.175 61.300 0.060 0.000 1.404 71 I CB -0.351 37.633 38.000 -0.026 0.000 1.071 71 I HN 0.046 nan 8.210 nan 0.000 0.419 72 N N 0.873 119.586 118.700 0.022 0.000 2.250 72 N HA -0.026 4.722 4.740 0.013 0.000 0.181 72 N C 1.995 177.483 175.510 -0.036 0.000 1.017 72 N CA 1.040 54.070 53.050 -0.032 0.000 0.866 72 N CB -0.245 38.187 38.487 -0.091 0.000 0.985 72 N HN 0.302 nan 8.380 nan 0.000 0.429 73 L N 0.081 121.336 121.223 0.053 0.000 2.046 73 L HA -0.193 4.155 4.340 0.013 0.000 0.208 73 L C 2.334 179.179 176.870 -0.041 0.000 1.077 73 L CA 1.222 56.108 54.840 0.077 0.000 0.747 73 L CB -0.567 41.672 42.059 0.299 0.000 0.896 73 L HN 0.247 nan 8.230 nan 0.000 0.432 74 H N 0.210 119.273 119.070 -0.011 0.000 2.289 74 H HA -0.256 4.306 4.556 0.011 0.000 0.296 74 H C 2.500 177.727 175.328 -0.168 0.000 1.091 74 H CA 2.330 58.340 56.048 -0.064 0.000 1.274 74 H CB 0.064 29.924 29.762 0.162 0.000 1.364 74 H HN 0.063 nan 8.280 nan 0.000 0.490 75 R N -0.013 120.513 120.500 0.043 0.000 2.096 75 R HA -0.176 4.171 4.340 0.013 0.000 0.235 75 R C 2.263 178.433 176.300 -0.217 0.000 1.127 75 R CA 1.841 57.908 56.100 -0.056 0.000 0.968 75 R CB -0.100 30.175 30.300 -0.041 0.000 0.861 75 R HN 0.405 nan 8.270 nan 0.000 0.440 76 E N 0.070 120.065 120.200 -0.341 0.000 2.006 76 E HA -0.166 4.192 4.350 0.013 0.000 0.192 76 E C 1.318 177.512 176.600 -0.676 0.000 0.993 76 E CA 1.797 57.860 56.400 -0.561 0.000 0.808 76 E CB -0.365 28.850 29.700 -0.809 0.000 0.764 76 E HN 0.426 nan 8.360 nan 0.000 0.449 77 F N 0.886 120.505 119.950 -0.552 0.000 2.811 77 F HA 0.168 4.701 4.527 0.011 0.000 0.301 77 F C 0.424 175.811 175.800 -0.689 0.000 1.151 77 F CA 0.324 57.896 58.000 -0.714 0.000 1.412 77 F CB 0.102 38.366 39.000 -1.226 0.000 1.113 77 F HN -0.009 nan 8.300 nan 0.000 0.579 78 Q N 0.327 119.858 119.800 -0.448 0.000 2.439 78 Q HA -0.224 4.123 4.340 0.013 0.000 0.325 78 Q C -0.801 175.027 176.000 -0.287 0.000 1.372 78 Q CA 0.383 56.002 55.803 -0.307 0.000 0.909 78 Q CB -1.964 26.683 28.738 -0.153 0.000 1.167 78 Q HN 0.260 nan 8.270 nan 0.000 0.418 79 F N 0.223 119.910 119.950 -0.439 0.000 2.459 79 F HA 0.383 4.916 4.527 0.010 0.000 0.346 79 F C 1.700 177.282 175.800 -0.364 0.000 1.128 79 F CA 0.165 57.910 58.000 -0.426 0.000 1.268 79 F CB 0.407 39.014 39.000 -0.655 0.000 1.161 79 F HN 0.101 nan 8.300 nan 0.000 0.583 80 G N 1.387 110.252 108.800 0.108 0.000 2.507 80 G HA2 0.195 4.162 3.960 0.013 0.000 0.271 80 G HA3 0.195 4.162 3.960 0.013 0.000 0.271 80 G C -0.450 174.602 174.900 0.253 0.000 1.189 80 G CA -0.773 44.411 45.100 0.140 0.000 0.859 80 G HN 0.522 nan 8.290 nan 0.000 0.542 81 D N -0.462 120.109 120.400 0.286 0.000 2.362 81 D HA 0.318 4.965 4.640 0.013 0.000 0.238 81 D C 0.792 177.214 176.300 0.204 0.000 1.212 81 D CA 0.591 54.767 54.000 0.294 0.000 0.902 81 D CB 1.236 42.150 40.800 0.190 0.000 1.180 81 D HN 0.432 nan 8.370 nan 0.000 0.445 82 G N -0.440 108.454 108.800 0.156 0.000 2.434 82 G HA2 0.280 4.248 3.960 0.013 0.000 0.330 82 G HA3 0.280 4.248 3.960 0.013 0.000 0.330 82 G C 0.285 175.250 174.900 0.109 0.000 1.155 82 G CA -0.702 44.464 45.100 0.110 0.000 0.917 82 G HN 0.442 nan 8.290 nan 0.000 0.493 83 F N 0.172 120.122 119.950 -0.001 0.000 2.051 83 F HA -0.011 4.521 4.527 0.008 0.000 0.296 83 F C 2.190 177.984 175.800 -0.011 0.000 1.122 83 F CA 2.375 60.379 58.000 0.007 0.000 1.201 83 F CB 0.429 39.441 39.000 0.020 0.000 0.978 83 F HN 0.565 nan 8.300 nan 0.000 0.472 84 E N -0.690 119.461 120.200 -0.082 0.000 2.453 84 E HA 0.098 4.455 4.350 0.013 0.000 0.211 84 E C 0.378 176.864 176.600 -0.189 0.000 0.897 84 E CA 0.398 56.673 56.400 -0.208 0.000 1.063 84 E CB 0.230 29.925 29.700 -0.008 0.000 1.080 84 E HN 0.403 nan 8.360 nan 0.000 0.512 85 T N -1.487 112.938 114.554 -0.215 0.000 2.912 85 T HA 0.178 4.535 4.350 0.013 0.000 0.280 85 T C 0.708 175.296 174.700 -0.186 0.000 0.989 85 T CA -0.566 61.378 62.100 -0.261 0.000 0.995 85 T CB 1.332 69.976 68.868 -0.374 0.000 1.077 85 T HN -0.185 nan 8.240 nan 0.000 0.531 86 D N 0.239 120.474 120.400 -0.274 0.000 2.116 86 D HA -0.041 4.607 4.640 0.013 0.000 0.193 86 D C 0.380 176.604 176.300 -0.127 0.000 0.998 86 D CA 1.951 55.755 54.000 -0.327 0.000 0.836 86 D CB -0.122 40.258 40.800 -0.701 0.000 0.951 86 D HN 0.714 nan 8.370 nan 0.000 0.449 87 Y N -1.144 119.168 120.300 0.020 0.000 2.790 87 Y HA 0.505 5.062 4.550 0.011 0.000 0.323 87 Y C 0.061 175.926 175.900 -0.060 0.000 1.230 87 Y CA -1.310 56.798 58.100 0.013 0.000 1.121 87 Y CB 1.562 39.939 38.460 -0.138 0.000 1.328 87 Y HN -0.384 nan 8.280 nan 0.000 0.514 88 E N 1.158 121.437 120.200 0.132 0.000 2.274 88 E HA 0.540 4.898 4.350 0.013 0.000 0.269 88 E C -2.065 174.500 176.600 -0.059 0.000 0.891 88 E CA -0.347 56.072 56.400 0.032 0.000 0.784 88 E CB 1.539 31.280 29.700 0.067 0.000 1.225 88 E HN 0.572 nan 8.360 nan 0.000 0.412 89 I N 3.482 123.982 120.570 -0.117 0.000 2.478 89 I HA 0.424 4.601 4.170 0.013 0.000 0.287 89 I C 0.278 176.349 176.117 -0.078 0.000 1.042 89 I CA -0.565 60.635 61.300 -0.166 0.000 1.067 89 I CB 1.965 39.762 38.000 -0.337 0.000 1.233 89 I HN 0.839 nan 8.210 nan 0.000 0.431 90 A N 4.608 127.408 122.820 -0.032 0.000 2.783 90 A HA -0.107 4.220 4.320 0.013 0.000 0.292 90 A C 1.495 179.068 177.584 -0.018 0.000 1.495 90 A CA 1.169 53.194 52.037 -0.019 0.000 0.787 90 A CB -1.881 17.100 19.000 -0.032 0.000 1.017 90 A HN 1.935 nan 8.150 nan 0.000 0.516 91 G N -3.899 104.895 108.800 -0.009 0.000 2.205 91 G HA2 -0.060 3.908 3.960 0.013 0.000 0.261 91 G HA3 -0.060 3.908 3.960 0.013 0.000 0.261 91 G C 0.440 175.338 174.900 -0.004 0.000 0.980 91 G CA 0.594 45.692 45.100 -0.004 0.000 0.632 91 G HN 1.860 nan 8.290 nan 0.000 0.533 92 V N 1.938 121.843 119.914 -0.016 0.000 2.539 92 V HA 0.455 4.582 4.120 0.013 0.000 0.292 92 V C 0.454 176.545 176.094 -0.005 0.000 1.045 92 V CA -0.764 61.531 62.300 -0.008 0.000 0.945 92 V CB 1.815 33.621 31.823 -0.027 0.000 0.993 92 V HN 0.337 nan 8.190 nan 0.000 0.464 93 Q N 3.044 122.861 119.800 0.029 0.000 2.323 93 Q HA 0.404 4.752 4.340 0.013 0.000 0.257 93 Q C -0.877 175.092 176.000 -0.053 0.000 1.022 93 Q CA -0.117 55.683 55.803 -0.004 0.000 0.919 93 Q CB 1.562 30.313 28.738 0.023 0.000 1.220 93 Q HN 0.562 nan 8.270 nan 0.000 0.427 94 V N 2.182 122.046 119.914 -0.082 0.000 2.628 94 V HA 0.386 4.513 4.120 0.013 0.000 0.306 94 V C -0.353 175.616 176.094 -0.208 0.000 1.045 94 V CA -0.885 61.355 62.300 -0.099 0.000 0.905 94 V CB 2.325 34.115 31.823 -0.054 0.000 0.997 94 V HN 0.583 nan 8.190 nan 0.000 0.436 95 D N 0.915 121.192 120.400 -0.204 0.000 2.252 95 D HA 0.497 5.145 4.640 0.013 0.000 0.245 95 D C -0.943 175.226 176.300 -0.219 0.000 1.009 95 D CA -0.148 53.693 54.000 -0.265 0.000 0.870 95 D CB 1.961 42.661 40.800 -0.166 0.000 1.251 95 D HN 0.726 nan 8.370 nan 0.000 0.460 96 C N 2.990 122.139 119.300 -0.251 0.000 2.341 96 C HA 0.667 5.134 4.460 0.013 0.000 0.338 96 C C -1.062 173.924 174.990 -0.005 0.000 1.257 96 C CA -0.479 58.499 59.018 -0.066 0.000 1.883 96 C CB -0.269 27.480 27.740 0.014 0.000 2.334 96 C HN 0.349 nan 8.230 nan 0.000 0.524 97 K N 4.556 124.974 120.400 0.029 0.000 2.464 97 K HA 0.589 4.917 4.320 0.013 0.000 0.253 97 K C -1.293 175.487 176.600 0.301 0.000 0.933 97 K CA -0.216 56.133 56.287 0.103 0.000 0.801 97 K CB 2.128 34.601 32.500 -0.046 0.000 1.271 97 K HN 0.735 nan 8.250 nan 0.000 0.430 98 F N 0.166 120.323 119.950 0.346 0.000 2.599 98 F HA 0.607 5.142 4.527 0.013 0.000 0.311 98 F C -0.951 175.139 175.800 0.482 0.000 1.076 98 F CA -0.366 57.913 58.000 0.466 0.000 0.937 98 F CB 2.158 41.313 39.000 0.259 0.000 1.282 98 F HN 0.433 nan 8.300 nan 0.000 0.460 99 S N 5.126 120.386 115.700 -0.733 0.000 2.537 99 S HA 0.357 4.835 4.470 0.013 0.000 0.271 99 S C 0.302 174.472 174.600 -0.717 0.000 1.148 99 S CA -0.504 57.366 58.200 -0.549 0.000 0.868 99 S CB 1.493 64.444 63.200 -0.415 0.000 1.115 99 S HN 0.903 nan 8.310 nan 0.000 0.461 100 M N 1.563 120.988 119.600 -0.292 0.000 2.492 100 M HA 0.312 4.800 4.480 0.013 0.000 0.262 100 M C 0.124 176.521 176.300 0.163 0.000 1.090 100 M CA 0.676 55.895 55.300 -0.135 0.000 1.110 100 M CB -0.259 32.300 32.600 -0.069 0.000 1.407 100 M HN 0.317 nan 8.290 nan 0.000 0.470 101 S N 2.107 117.797 115.700 -0.016 0.000 2.433 101 S HA 0.334 4.812 4.470 0.013 0.000 0.310 101 S C -0.497 173.804 174.600 -0.498 0.000 1.097 101 S CA -0.728 57.380 58.200 -0.153 0.000 1.103 101 S CB 1.448 64.551 63.200 -0.162 0.000 0.992 101 S HN 0.383 nan 8.310 nan 0.000 0.469 102 Q N 1.977 121.240 119.800 -0.895 0.000 2.304 102 Q HA 0.284 4.632 4.340 0.013 0.000 0.315 102 Q C 1.298 176.775 176.000 -0.872 0.000 1.075 102 Q CA 1.766 56.872 55.803 -1.162 0.000 0.988 102 Q CB -0.374 27.621 28.738 -1.238 0.000 1.146 102 Q HN 1.066 nan 8.270 nan 0.000 0.383 103 G N 2.642 110.695 108.800 -1.244 0.000 2.196 103 G HA2 -0.328 3.639 3.960 0.013 0.000 0.268 103 G HA3 -0.328 3.639 3.960 0.013 0.000 0.268 103 G C 0.566 174.987 174.900 -0.799 0.000 0.975 103 G CA 0.594 45.025 45.100 -1.116 0.000 0.648 103 G HN 1.242 nan 8.290 nan 0.000 0.538 104 A N 0.123 122.444 122.820 -0.831 0.000 2.327 104 A HA 0.446 4.774 4.320 0.013 0.000 0.228 104 A C 1.001 178.443 177.584 -0.236 0.000 1.275 104 A CA -0.178 51.615 52.037 -0.406 0.000 0.875 104 A CB -0.312 18.507 19.000 -0.302 0.000 0.925 104 A HN 0.537 nan 8.150 nan 0.000 0.493 105 W N 0.003 121.304 121.300 0.001 0.000 2.257 105 W HA 0.125 4.793 4.660 0.014 0.000 0.337 105 W C 0.015 176.557 176.519 0.037 0.000 1.321 105 W CA -0.324 57.038 57.345 0.027 0.000 1.267 105 W CB -0.065 29.419 29.460 0.040 0.000 1.187 105 W HN 0.150 nan 8.180 nan 0.000 0.565 106 M N 4.988 124.749 119.600 0.267 0.000 2.084 106 M HA 0.290 4.777 4.480 0.013 0.000 0.351 106 M C -0.448 175.948 176.300 0.159 0.000 1.240 106 M CA -0.573 54.831 55.300 0.172 0.000 1.083 106 M CB -0.247 32.433 32.600 0.133 0.000 1.593 106 M HN 0.151 nan 8.290 nan 0.000 0.463 107 L N 7.059 128.362 121.223 0.134 0.000 2.280 107 L HA 0.524 4.871 4.340 0.013 0.000 0.287 107 L C -2.034 174.883 176.870 0.079 0.000 1.023 107 L CA -1.674 53.228 54.840 0.103 0.000 0.819 107 L CB 1.493 43.616 42.059 0.106 0.000 1.212 107 L HN 0.373 nan 8.230 nan 0.000 0.420 108 P HA 0.267 nan 4.420 nan 0.000 0.281 108 P C -2.280 175.050 177.300 0.050 0.000 1.264 108 P CA -1.840 61.292 63.100 0.053 0.000 0.824 108 P CB 0.917 32.644 31.700 0.045 0.000 1.092 109 P HA -0.202 nan 4.420 nan 0.000 0.218 109 P C 1.173 178.501 177.300 0.047 0.000 1.146 109 P CA 1.695 64.817 63.100 0.037 0.000 0.820 109 P CB -0.185 31.532 31.700 0.028 0.000 0.778 110 E N 0.488 120.721 120.200 0.055 0.000 2.511 110 E HA -0.046 4.311 4.350 0.013 0.000 0.196 110 E C 1.284 177.974 176.600 0.151 0.000 1.066 110 E CA 0.884 57.333 56.400 0.082 0.000 0.871 110 E CB -0.583 29.150 29.700 0.055 0.000 0.863 110 E HN 0.353 nan 8.360 nan 0.000 0.520 111 S N 0.310 116.084 115.700 0.123 0.000 2.517 111 S HA 0.183 4.661 4.470 0.013 0.000 0.214 111 S C 1.126 175.811 174.600 0.142 0.000 0.991 111 S CA -0.551 57.747 58.200 0.164 0.000 0.906 111 S CB -0.451 62.800 63.200 0.085 0.000 0.789 111 S HN 0.148 nan 8.310 nan 0.000 0.513 112 I N 2.824 123.436 120.570 0.071 0.000 2.826 112 I HA 0.229 4.407 4.170 0.013 0.000 0.295 112 I C 1.671 177.753 176.117 -0.059 0.000 1.213 112 I CA 1.369 62.678 61.300 0.015 0.000 1.436 112 I CB 0.013 38.013 38.000 -0.001 0.000 1.348 112 I HN 0.540 nan 8.210 nan 0.000 0.570 113 G N 4.139 112.904 108.800 -0.059 0.000 2.284 113 G HA2 -0.224 3.744 3.960 0.013 0.000 0.247 113 G HA3 -0.224 3.744 3.960 0.013 0.000 0.247 113 G C 0.433 175.251 174.900 -0.136 0.000 1.012 113 G CA -0.312 44.713 45.100 -0.125 0.000 0.618 113 G HN 0.646 nan 8.290 nan 0.000 0.521 114 H N -0.046 119.026 119.070 0.002 0.000 2.509 114 H HA 0.616 5.180 4.556 0.012 0.000 0.359 114 H C 0.741 176.058 175.328 -0.018 0.000 1.253 114 H CA -0.099 55.946 56.048 -0.005 0.000 1.373 114 H CB 0.845 30.604 29.762 -0.005 0.000 1.555 114 H HN 0.230 nan 8.280 nan 0.000 0.586 115 I N 0.907 121.556 120.570 0.131 0.000 2.392 115 I HA 0.130 4.308 4.170 0.013 0.000 0.295 115 I C -0.148 175.961 176.117 -0.013 0.000 0.985 115 I CA -0.240 61.078 61.300 0.029 0.000 1.221 115 I CB 1.040 39.040 38.000 0.000 0.000 1.366 115 I HN 0.253 nan 8.210 nan 0.000 0.467 116 C N 5.992 125.261 119.300 -0.051 0.000 2.507 116 C HA 0.461 4.928 4.460 0.013 0.000 0.319 116 C C -0.204 174.708 174.990 -0.129 0.000 1.208 116 C CA -0.635 58.324 59.018 -0.098 0.000 1.619 116 C CB 1.497 29.160 27.740 -0.127 0.000 2.230 116 C HN 0.505 nan 8.230 nan 0.000 0.492 117 L N 5.197 126.360 121.223 -0.100 0.000 2.270 117 L HA 0.541 4.888 4.340 0.013 0.000 0.286 117 L C -0.040 176.736 176.870 -0.157 0.000 1.059 117 L CA 0.187 54.995 54.840 -0.053 0.000 0.839 117 L CB 0.584 42.697 42.059 0.090 0.000 1.221 117 L HN 0.609 nan 8.230 nan 0.000 0.431 118 V N 4.269 123.970 119.914 -0.356 0.000 2.348 118 V HA 0.565 4.693 4.120 0.013 0.000 0.270 118 V C 0.204 176.171 176.094 -0.212 0.000 1.037 118 V CA -0.520 61.267 62.300 -0.856 0.000 0.872 118 V CB 0.424 31.045 31.823 -2.004 0.000 1.002 118 V HN 0.594 nan 8.190 nan 0.000 0.464 119 I N 5.235 125.932 120.570 0.213 0.000 2.562 119 I HA 0.692 4.870 4.170 0.013 0.000 0.301 119 I C -0.779 175.821 176.117 0.805 0.000 1.003 119 I CA -0.517 61.147 61.300 0.607 0.000 1.127 119 I CB 2.256 40.600 38.000 0.573 0.000 1.304 119 I HN 0.885 nan 8.210 nan 0.000 0.446 120 W N 6.017 127.602 121.300 0.474 0.000 3.274 120 W HA 0.755 5.422 4.660 0.012 0.000 0.327 120 W C -1.790 174.900 176.519 0.286 0.000 1.172 120 W CA -0.474 56.949 57.345 0.130 0.000 1.217 120 W CB 1.476 30.960 29.460 0.040 0.000 1.376 120 W HN 0.580 nan 8.180 nan 0.000 0.507 121 A N 3.260 125.504 122.820 -0.960 0.000 2.539 121 A HA 0.775 5.103 4.320 0.013 0.000 0.296 121 A C -1.538 175.370 177.584 -1.127 0.000 1.073 121 A CA -0.610 50.854 52.037 -0.956 0.000 0.700 121 A CB 1.965 20.866 19.000 -0.166 0.000 1.296 121 A HN 0.814 nan 8.150 nan 0.000 0.405 122 S N 0.243 115.448 115.700 -0.825 0.000 2.733 122 S HA 0.394 4.872 4.470 0.013 0.000 0.294 122 S C -0.201 174.334 174.600 -0.107 0.000 1.149 122 S CA -0.423 57.566 58.200 -0.351 0.000 1.034 122 S CB 1.376 64.520 63.200 -0.092 0.000 1.015 122 S HN 0.651 nan 8.310 nan 0.000 0.486 123 D N 2.721 123.115 120.400 -0.010 0.000 2.149 123 D HA -0.077 4.570 4.640 0.013 0.000 0.201 123 D C 1.696 178.114 176.300 0.198 0.000 0.972 123 D CA 1.217 55.284 54.000 0.113 0.000 0.835 123 D CB 0.215 41.130 40.800 0.191 0.000 0.966 123 D HN 0.664 nan 8.370 nan 0.000 0.476 124 Q N 0.630 120.530 119.800 0.166 0.000 2.061 124 Q HA -0.112 4.235 4.340 0.013 0.000 0.204 124 Q C 1.819 178.005 176.000 0.310 0.000 0.984 124 Q CA 1.611 57.561 55.803 0.246 0.000 0.846 124 Q CB -0.199 28.636 28.738 0.162 0.000 0.902 124 Q HN 0.369 nan 8.270 nan 0.000 0.421 125 Q N -1.492 118.425 119.800 0.196 0.000 2.482 125 Q HA 0.107 4.455 4.340 0.013 0.000 0.209 125 Q C 0.170 176.247 176.000 0.128 0.000 0.961 125 Q CA 0.394 56.293 55.803 0.160 0.000 0.945 125 Q CB 0.015 28.866 28.738 0.189 0.000 1.012 125 Q HN 0.392 nan 8.270 nan 0.000 0.515 126 C N 0.971 120.365 119.300 0.157 0.000 4.028 126 C HA -0.121 4.347 4.460 0.013 0.000 0.300 126 C C 0.727 175.804 174.990 0.145 0.000 1.399 126 C CA 0.401 59.504 59.018 0.140 0.000 2.051 126 C CB -2.554 25.217 27.740 0.051 0.000 1.318 126 C HN 0.609 nan 8.230 nan 0.000 0.696 127 A N 0.259 123.157 122.820 0.130 0.000 2.556 127 A HA 0.974 5.301 4.320 0.013 0.000 0.294 127 A C -0.615 177.044 177.584 0.124 0.000 1.091 127 A CA -0.121 52.020 52.037 0.174 0.000 0.704 127 A CB 1.691 20.804 19.000 0.188 0.000 1.300 127 A HN 1.471 nan 8.150 nan 0.000 0.406 128 W N 0.376 121.743 121.300 0.112 0.000 3.118 128 W HA 0.733 5.401 4.660 0.013 0.000 0.328 128 W C -1.279 175.506 176.519 0.442 0.000 1.239 128 W CA -0.170 57.212 57.345 0.061 0.000 1.176 128 W CB 0.779 30.232 29.460 -0.012 0.000 1.433 128 W HN 1.290 nan 8.180 nan 0.000 0.562 129 T N -0.826 114.149 114.554 0.702 0.000 2.883 129 T HA 0.814 5.172 4.350 0.013 0.000 0.301 129 T C -1.238 173.894 174.700 0.721 0.000 1.158 129 T CA -0.551 61.884 62.100 0.559 0.000 1.007 129 T CB 1.775 70.998 68.868 0.593 0.000 1.186 129 T HN 1.339 nan 8.240 nan 0.000 0.499 130 A N 0.412 123.581 122.820 0.583 0.000 2.459 130 A HA 0.960 5.288 4.320 0.013 0.000 0.296 130 A C -0.126 177.662 177.584 0.339 0.000 1.039 130 A CA -0.317 52.061 52.037 0.568 0.000 0.698 130 A CB 1.460 20.967 19.000 0.846 0.000 1.261 130 A HN 1.615 nan 8.150 nan 0.000 0.405 131 G N 0.046 108.953 108.800 0.179 0.000 2.766 131 G HA2 0.688 4.656 3.960 0.013 0.000 0.288 131 G HA3 0.688 4.656 3.960 0.013 0.000 0.288 131 G C -1.553 173.313 174.900 -0.058 0.000 1.408 131 G CA -0.705 44.421 45.100 0.044 0.000 0.852 131 G HN 0.777 nan 8.290 nan 0.000 0.487 132 L N -0.209 120.960 121.223 -0.091 0.000 2.401 132 L HA 0.813 5.161 4.340 0.013 0.000 0.266 132 L C -0.951 175.856 176.870 -0.106 0.000 0.991 132 L CA -1.181 53.593 54.840 -0.110 0.000 0.818 132 L CB 2.289 44.281 42.059 -0.111 0.000 1.321 132 L HN 0.456 nan 8.230 nan 0.000 0.413 133 V N 2.423 122.276 119.914 -0.101 0.000 2.891 133 V HA 0.397 4.525 4.120 0.013 0.000 0.304 133 V C -1.122 174.958 176.094 -0.022 0.000 1.171 133 V CA -0.721 61.541 62.300 -0.063 0.000 0.943 133 V CB 2.423 34.202 31.823 -0.073 0.000 1.037 133 V HN 0.747 nan 8.190 nan 0.000 0.427 134 K N 5.443 125.851 120.400 0.014 0.000 2.250 134 K HA 0.503 4.830 4.320 0.013 0.000 0.285 134 K C -0.811 175.838 176.600 0.082 0.000 1.097 134 K CA -0.197 56.114 56.287 0.040 0.000 0.913 134 K CB 0.745 33.271 32.500 0.043 0.000 1.179 134 K HN 0.564 nan 8.250 nan 0.000 0.462 135 V N 6.816 126.770 119.914 0.067 0.000 2.493 135 V HA 0.093 4.220 4.120 0.013 0.000 0.292 135 V C 0.400 176.533 176.094 0.065 0.000 1.016 135 V CA 0.320 62.670 62.300 0.083 0.000 1.097 135 V CB -0.448 31.416 31.823 0.067 0.000 0.947 135 V HN 0.649 nan 8.190 nan 0.000 0.479 136 I N 7.443 128.063 120.570 0.084 0.000 2.512 136 I HA 0.317 4.495 4.170 0.013 0.000 0.287 136 I C -1.294 174.784 176.117 -0.064 0.000 1.069 136 I CA -1.802 59.485 61.300 -0.022 0.000 1.056 136 I CB 2.756 40.698 38.000 -0.096 0.000 1.229 136 I HN 0.392 nan 8.210 nan 0.000 0.429 137 P HA -0.292 nan 4.420 nan 0.000 0.219 137 P C 1.158 178.399 177.300 -0.097 0.000 1.149 137 P CA 1.496 64.561 63.100 -0.058 0.000 0.835 137 P CB 0.334 31.999 31.700 -0.058 0.000 0.778 138 Q N -0.610 119.051 119.800 -0.232 0.000 2.119 138 Q HA -0.083 4.265 4.340 0.013 0.000 0.201 138 Q C 1.404 177.266 176.000 -0.229 0.000 0.972 138 Q CA 1.042 56.645 55.803 -0.333 0.000 0.847 138 Q CB -0.270 28.090 28.738 -0.631 0.000 0.903 138 Q HN 0.314 nan 8.270 nan 0.000 0.433 139 F N 0.578 120.535 119.950 0.011 0.000 2.660 139 F HA 0.284 4.819 4.527 0.012 0.000 0.297 139 F C -0.078 175.737 175.800 0.026 0.000 1.132 139 F CA -0.592 57.418 58.000 0.017 0.000 1.372 139 F CB 0.541 39.552 39.000 0.019 0.000 1.003 139 F HN -0.055 nan 8.300 nan 0.000 0.524 140 L N -0.242 121.071 121.223 0.149 0.000 2.334 140 L HA 0.629 4.977 4.340 0.013 0.000 0.276 140 L C 0.847 177.763 176.870 0.076 0.000 1.014 140 L CA -0.791 54.114 54.840 0.108 0.000 0.815 140 L CB 1.475 43.580 42.059 0.077 0.000 1.268 140 L HN 0.068 nan 8.230 nan 0.000 0.428 141 G N 0.805 109.647 108.800 0.069 0.000 2.531 141 G HA2 0.256 4.223 3.960 0.013 0.000 0.253 141 G HA3 0.256 4.223 3.960 0.013 0.000 0.253 141 G C -0.255 174.668 174.900 0.038 0.000 1.439 141 G CA -0.351 44.778 45.100 0.049 0.000 1.056 141 G HN 0.453 nan 8.290 nan 0.000 0.555 142 T N 0.688 115.260 114.554 0.029 0.000 2.940 142 T HA 0.432 4.789 4.350 0.013 0.000 0.309 142 T C 0.790 175.506 174.700 0.027 0.000 1.056 142 T CA 0.371 62.486 62.100 0.024 0.000 1.137 142 T CB 0.679 69.558 68.868 0.019 0.000 0.976 142 T HN 0.764 nan 8.240 nan 0.000 0.547 143 A N 3.899 126.734 122.820 0.025 0.000 2.407 143 A HA 0.275 4.602 4.320 0.013 0.000 0.248 143 A C 0.699 178.298 177.584 0.026 0.000 1.082 143 A CA -0.456 51.597 52.037 0.027 0.000 0.785 143 A CB 0.058 19.071 19.000 0.023 0.000 1.020 143 A HN 0.951 nan 8.150 nan 0.000 0.489 144 N N -0.626 118.091 118.700 0.030 0.000 2.322 144 N HA 0.122 4.869 4.740 0.013 0.000 0.270 144 N C 1.275 176.800 175.510 0.024 0.000 1.286 144 N CA -0.518 52.549 53.050 0.029 0.000 0.948 144 N CB 0.375 38.884 38.487 0.036 0.000 1.164 144 N HN 0.686 nan 8.380 nan 0.000 0.551 145 R N 0.164 120.678 120.500 0.024 0.000 2.235 145 R HA -0.091 4.257 4.340 0.013 0.000 0.213 145 R C 0.273 176.586 176.300 0.021 0.000 1.059 145 R CA 1.248 57.360 56.100 0.020 0.000 0.997 145 R CB 0.036 30.347 30.300 0.018 0.000 0.884 145 R HN 0.535 nan 8.270 nan 0.000 0.462 146 D N -0.305 120.111 120.400 0.025 0.000 2.363 146 D HA 0.082 4.730 4.640 0.013 0.000 0.214 146 D C 0.096 176.412 176.300 0.027 0.000 1.093 146 D CA 0.038 54.053 54.000 0.026 0.000 0.837 146 D CB 0.246 41.064 40.800 0.030 0.000 0.948 146 D HN 0.245 nan 8.370 nan 0.000 0.507 147 L N -0.717 120.522 121.223 0.027 0.000 3.938 147 L HA -0.246 4.102 4.340 0.013 0.000 0.405 147 L C -0.209 176.681 176.870 0.035 0.000 1.202 147 L CA 0.543 55.399 54.840 0.027 0.000 0.920 147 L CB -1.555 40.517 42.059 0.023 0.000 2.054 147 L HN 0.142 nan 8.230 nan 0.000 0.815 148 K N 0.816 121.240 120.400 0.041 0.000 2.110 148 K HA 0.767 5.094 4.320 0.013 0.000 0.263 148 K C 0.146 176.778 176.600 0.054 0.000 0.975 148 K CA -0.740 55.578 56.287 0.052 0.000 0.895 148 K CB 1.868 34.405 32.500 0.061 0.000 1.060 148 K HN 0.137 nan 8.250 nan 0.000 0.448 149 R N 1.081 121.619 120.500 0.064 0.000 2.854 149 R HA 0.447 4.794 4.340 0.013 0.000 0.271 149 R C -0.249 176.103 176.300 0.086 0.000 0.994 149 R CA -1.001 55.138 56.100 0.065 0.000 0.945 149 R CB 1.941 32.276 30.300 0.059 0.000 1.194 149 R HN 0.401 nan 8.270 nan 0.000 0.476 150 R N 0.834 121.382 120.500 0.080 0.000 2.758 150 R HA 0.429 4.777 4.340 0.013 0.000 0.265 150 R C -0.352 176.013 176.300 0.108 0.000 1.016 150 R CA -0.964 55.194 56.100 0.096 0.000 1.040 150 R CB 1.001 31.334 30.300 0.055 0.000 1.152 150 R HN 0.331 nan 8.270 nan 0.000 0.503 151 L N 1.498 122.804 121.223 0.137 0.000 2.416 151 L HA 0.110 4.458 4.340 0.013 0.000 0.272 151 L C 1.174 178.098 176.870 0.089 0.000 1.161 151 L CA -0.084 54.839 54.840 0.138 0.000 0.845 151 L CB 0.709 42.870 42.059 0.170 0.000 1.119 151 L HN 0.762 nan 8.230 nan 0.000 0.464 152 T N -0.300 114.313 114.554 0.098 0.000 2.754 152 T HA 0.207 4.564 4.350 0.013 0.000 0.286 152 T C -1.831 172.889 174.700 0.033 0.000 0.997 152 T CA -1.574 60.566 62.100 0.067 0.000 0.982 152 T CB 0.901 69.827 68.868 0.097 0.000 1.027 152 T HN 0.354 nan 8.240 nan 0.000 0.529 153 P HA -0.065 nan 4.420 nan 0.000 0.216 153 P C 1.475 178.750 177.300 -0.041 0.000 1.150 153 P CA 1.007 64.096 63.100 -0.019 0.000 0.837 153 P CB 0.070 31.758 31.700 -0.019 0.000 0.786 154 E N -0.579 119.606 120.200 -0.024 0.000 2.077 154 E HA -0.133 4.224 4.350 0.013 0.000 0.193 154 E C 2.196 178.632 176.600 -0.274 0.000 0.989 154 E CA 1.294 57.642 56.400 -0.086 0.000 0.800 154 E CB -0.856 28.871 29.700 0.044 0.000 0.746 154 E HN 0.161 nan 8.360 nan 0.000 0.452 155 G N 0.472 109.173 108.800 -0.165 0.000 2.448 155 G HA2 -0.246 3.722 3.960 0.013 0.000 0.219 155 G HA3 -0.246 3.722 3.960 0.013 0.000 0.219 155 G C 1.543 176.356 174.900 -0.145 0.000 1.127 155 G CA 0.347 45.316 45.100 -0.218 0.000 0.766 155 G HN 0.153 nan 8.290 nan 0.000 0.552 156 R N 0.215 120.676 120.500 -0.064 0.000 2.193 156 R HA 0.156 4.503 4.340 0.013 0.000 0.213 156 R C 2.825 179.092 176.300 -0.055 0.000 1.055 156 R CA 0.723 56.821 56.100 -0.003 0.000 0.995 156 R CB -0.125 30.175 30.300 0.001 0.000 0.893 156 R HN 0.339 nan 8.270 nan 0.000 0.459 157 A N 0.823 123.567 122.820 -0.127 0.000 2.066 157 A HA -0.104 4.224 4.320 0.013 0.000 0.218 157 A C 1.725 179.213 177.584 -0.160 0.000 1.157 157 A CA 0.876 52.833 52.037 -0.132 0.000 0.670 157 A CB 0.055 18.966 19.000 -0.147 0.000 0.804 157 A HN 0.142 nan 8.150 nan 0.000 0.453 158 Q N -0.209 119.448 119.800 -0.238 0.000 2.424 158 Q HA 0.118 4.466 4.340 0.013 0.000 0.204 158 Q C 0.451 176.383 176.000 -0.113 0.000 0.933 158 Q CA 0.177 55.848 55.803 -0.219 0.000 0.929 158 Q CB -0.567 27.952 28.738 -0.365 0.000 1.037 158 Q HN 0.401 nan 8.270 nan 0.000 0.511 159 V N 1.870 121.740 119.914 -0.073 0.000 2.673 159 V HA -0.010 4.117 4.120 0.013 0.000 0.303 159 V C 0.423 176.495 176.094 -0.036 0.000 1.046 159 V CA -0.004 62.274 62.300 -0.037 0.000 1.126 159 V CB 1.108 32.947 31.823 0.025 0.000 0.934 159 V HN -0.086 nan 8.190 nan 0.000 0.487 160 V N 6.259 126.144 119.914 -0.049 0.000 2.334 160 V HA 0.221 4.349 4.120 0.013 0.000 0.267 160 V C 0.498 176.572 176.094 -0.034 0.000 1.040 160 V CA -0.856 61.411 62.300 -0.055 0.000 0.866 160 V CB 0.574 32.343 31.823 -0.090 0.000 1.019 160 V HN 0.828 nan 8.190 nan 0.000 0.468 161 K N 5.073 125.474 120.400 0.001 0.000 2.485 161 K HA 0.326 4.653 4.320 0.013 0.000 0.277 161 K C -0.629 175.992 176.600 0.034 0.000 0.990 161 K CA 0.125 56.442 56.287 0.049 0.000 0.994 161 K CB 0.544 33.080 32.500 0.060 0.000 0.906 161 K HN 0.507 nan 8.250 nan 0.000 0.488 162 L N 3.035 124.311 121.223 0.088 0.000 2.329 162 L HA 0.337 4.685 4.340 0.013 0.000 0.279 162 L C -0.459 176.564 176.870 0.256 0.000 1.014 162 L CA -0.889 53.956 54.840 0.007 0.000 0.814 162 L CB 0.986 42.900 42.059 -0.242 0.000 1.257 162 L HN 0.739 nan 8.230 nan 0.000 0.424 163 W N 1.552 123.017 121.300 0.275 0.000 4.599 163 W HA -0.124 4.542 4.660 0.011 0.000 0.437 163 W C -2.417 174.162 176.519 0.100 0.000 1.771 163 W CA -1.099 56.301 57.345 0.092 0.000 0.758 163 W CB -1.729 27.775 29.460 0.074 0.000 2.910 163 W HN 0.300 nan 8.180 nan 0.000 0.944 164 P HA 0.045 nan 4.420 nan 0.000 0.272 164 P C 0.568 177.895 177.300 0.045 0.000 1.223 164 P CA 0.475 63.638 63.100 0.104 0.000 0.784 164 P CB 0.485 32.229 31.700 0.074 0.000 0.923 165 D N -0.012 120.344 120.400 -0.073 0.000 2.706 165 D HA -0.204 4.443 4.640 0.013 0.000 0.230 165 D C 0.360 176.595 176.300 -0.109 0.000 1.184 165 D CA 1.160 55.081 54.000 -0.131 0.000 0.628 165 D CB -0.915 39.852 40.800 -0.055 0.000 1.019 165 D HN 0.644 nan 8.370 nan 0.000 0.415 166 H N -1.699 117.341 119.070 -0.050 0.000 2.509 166 H HA 0.570 5.134 4.556 0.013 0.000 0.360 166 H C 1.173 176.474 175.328 -0.045 0.000 1.398 166 H CA -0.093 55.929 56.048 -0.044 0.000 1.429 166 H CB 0.294 29.989 29.762 -0.112 0.000 1.611 166 H HN 0.000 nan 8.280 nan 0.000 0.606 167 G N -0.583 108.397 108.800 0.299 0.000 2.569 167 G HA2 0.272 4.239 3.960 0.013 0.000 0.249 167 G HA3 0.272 4.239 3.960 0.013 0.000 0.249 167 G C -0.568 174.541 174.900 0.348 0.000 1.216 167 G CA -0.798 44.440 45.100 0.230 0.000 0.845 167 G HN 0.946 nan 8.290 nan 0.000 0.568 168 K N -0.168 120.347 120.400 0.193 0.000 2.180 168 K HA 0.348 4.675 4.320 0.013 0.000 0.251 168 K C -0.022 176.766 176.600 0.313 0.000 1.014 168 K CA -0.884 55.532 56.287 0.216 0.000 0.913 168 K CB 0.748 33.313 32.500 0.108 0.000 1.008 168 K HN 0.227 nan 8.250 nan 0.000 0.490 169 L N 1.922 123.358 121.223 0.356 0.000 2.490 169 L HA -0.049 4.299 4.340 0.013 0.000 0.274 169 L C 0.274 177.230 176.870 0.145 0.000 1.201 169 L CA 0.646 55.652 54.840 0.276 0.000 0.869 169 L CB 0.434 42.630 42.059 0.229 0.000 1.123 169 L HN 0.779 nan 8.230 nan 0.000 0.484 170 Q N 4.384 124.233 119.800 0.081 0.000 2.239 170 Q HA -0.056 4.291 4.340 0.013 0.000 0.286 170 Q C -0.015 176.034 176.000 0.082 0.000 1.102 170 Q CA 0.212 56.051 55.803 0.059 0.000 0.936 170 Q CB 0.211 28.958 28.738 0.015 0.000 1.127 170 Q HN 0.715 nan 8.270 nan 0.000 0.380 171 E N 3.357 123.614 120.200 0.096 0.000 2.604 171 E HA -0.199 4.159 4.350 0.013 0.000 0.267 171 E C -0.516 176.186 176.600 0.170 0.000 0.970 171 E CA 0.167 56.658 56.400 0.150 0.000 0.956 171 E CB 0.468 30.238 29.700 0.116 0.000 0.939 171 E HN 0.543 nan 8.360 nan 0.000 0.465 172 N N 4.876 123.726 118.700 0.250 0.000 2.485 172 N HA 0.026 4.773 4.740 0.013 0.000 0.243 172 N C 0.374 175.971 175.510 0.145 0.000 0.987 172 N CA -0.236 52.919 53.050 0.175 0.000 0.940 172 N CB 1.006 39.597 38.487 0.172 0.000 1.122 172 N HN 0.550 nan 8.380 nan 0.000 0.509 173 L N 4.733 126.014 121.223 0.096 0.000 1.944 173 L HA -0.138 4.210 4.340 0.013 0.000 0.218 173 L C 1.980 178.835 176.870 -0.025 0.000 1.075 173 L CA 1.774 56.646 54.840 0.053 0.000 0.767 173 L CB -0.515 41.556 42.059 0.020 0.000 0.890 173 L HN 0.667 nan 8.230 nan 0.000 0.434 174 L N -1.107 120.063 121.223 -0.089 0.000 2.129 174 L HA -0.252 4.096 4.340 0.013 0.000 0.212 174 L C 2.415 179.078 176.870 -0.345 0.000 1.087 174 L CA 1.048 55.732 54.840 -0.260 0.000 0.757 174 L CB -0.684 41.175 42.059 -0.332 0.000 0.896 174 L HN 0.392 nan 8.230 nan 0.000 0.434 175 L N -1.432 119.673 121.223 -0.197 0.000 2.376 175 L HA -0.121 4.226 4.340 0.013 0.000 0.219 175 L C 1.958 178.587 176.870 -0.402 0.000 1.133 175 L CA 1.692 56.397 54.840 -0.224 0.000 0.816 175 L CB -0.481 41.423 42.059 -0.258 0.000 0.933 175 L HN 0.268 nan 8.230 nan 0.000 0.449 176 H N -0.569 118.510 119.070 0.015 0.000 2.784 176 H HA 0.354 4.918 4.556 0.012 0.000 0.273 176 H C 0.432 175.756 175.328 -0.007 0.000 1.112 176 H CA -0.105 55.954 56.048 0.018 0.000 1.162 176 H CB 0.004 29.785 29.762 0.033 0.000 1.586 176 H HN 0.339 nan 8.280 nan 0.000 0.548 177 I N -0.255 120.333 120.570 0.031 0.000 2.612 177 I HA 0.397 4.574 4.170 0.013 0.000 0.295 177 I C -2.272 173.841 176.117 -0.008 0.000 1.011 177 I CA -2.321 58.979 61.300 0.000 0.000 1.326 177 I CB 0.378 38.344 38.000 -0.056 0.000 1.427 177 I HN -0.290 nan 8.210 nan 0.000 0.537 178 P HA -0.020 nan 4.420 nan 0.000 0.261 178 P C 1.010 178.302 177.300 -0.012 0.000 1.173 178 P CA 0.472 63.573 63.100 0.002 0.000 0.760 178 P CB 0.701 32.400 31.700 -0.000 0.000 0.783 179 G N 3.642 112.444 108.800 0.004 0.000 2.505 179 G HA2 -0.313 3.655 3.960 0.013 0.000 0.220 179 G HA3 -0.313 3.655 3.960 0.013 0.000 0.220 179 G C 1.131 176.029 174.900 -0.002 0.000 1.145 179 G CA 1.048 46.151 45.100 0.004 0.000 0.761 179 G HN 0.634 nan 8.290 nan 0.000 0.571 180 D N 0.549 120.949 120.400 -0.001 0.000 2.144 180 D HA -0.106 4.542 4.640 0.013 0.000 0.199 180 D C 2.525 178.816 176.300 -0.016 0.000 0.984 180 D CA 1.286 55.284 54.000 -0.003 0.000 0.834 180 D CB -0.702 40.097 40.800 -0.001 0.000 0.955 180 D HN 0.282 nan 8.370 nan 0.000 0.465 181 V N 1.175 121.071 119.914 -0.029 0.000 2.343 181 V HA -0.227 3.901 4.120 0.013 0.000 0.247 181 V C 2.889 178.943 176.094 -0.066 0.000 1.051 181 V CA 1.860 64.130 62.300 -0.051 0.000 1.036 181 V CB -0.807 30.980 31.823 -0.059 0.000 0.654 181 V HN 0.183 nan 8.190 nan 0.000 0.451 182 R N 0.038 120.498 120.500 -0.066 0.000 2.081 182 R HA -0.178 4.169 4.340 0.013 0.000 0.235 182 R C 2.057 178.380 176.300 0.038 0.000 1.131 182 R CA 1.927 57.986 56.100 -0.068 0.000 0.960 182 R CB -0.342 29.857 30.300 -0.168 0.000 0.856 182 R HN 0.498 nan 8.270 nan 0.000 0.436 183 D N 0.522 120.937 120.400 0.024 0.000 2.123 183 D HA -0.185 4.463 4.640 0.013 0.000 0.196 183 D C 1.931 178.255 176.300 0.041 0.000 0.992 183 D CA 1.330 55.366 54.000 0.059 0.000 0.833 183 D CB -0.191 40.629 40.800 0.034 0.000 0.954 183 D HN 0.424 nan 8.370 nan 0.000 0.455 184 Q N -0.121 119.674 119.800 -0.008 0.000 2.167 184 Q HA -0.048 4.299 4.340 0.013 0.000 0.202 184 Q C 2.379 178.330 176.000 -0.081 0.000 0.970 184 Q CA 0.618 56.398 55.803 -0.038 0.000 0.855 184 Q CB 0.106 28.815 28.738 -0.048 0.000 0.911 184 Q HN 0.364 nan 8.270 nan 0.000 0.438 185 I N -0.626 119.869 120.570 -0.124 0.000 2.193 185 I HA -0.221 3.957 4.170 0.013 0.000 0.240 185 I C 1.531 177.429 176.117 -0.366 0.000 1.084 185 I CA 1.168 62.294 61.300 -0.289 0.000 1.365 185 I CB -0.117 37.624 38.000 -0.432 0.000 1.064 185 I HN 0.127 nan 8.210 nan 0.000 0.410 186 F N 0.745 120.618 119.950 -0.127 0.000 2.367 186 F HA -0.127 4.407 4.527 0.012 0.000 0.298 186 F C 2.777 178.545 175.800 -0.054 0.000 1.094 186 F CA 1.187 59.142 58.000 -0.075 0.000 1.409 186 F CB -0.442 38.532 39.000 -0.043 0.000 1.064 186 F HN 0.096 nan 8.300 nan 0.000 0.528 187 S N -0.036 115.705 115.700 0.069 0.000 2.501 187 S HA 0.278 4.756 4.470 0.013 0.000 0.220 187 S C 1.220 175.772 174.600 -0.079 0.000 0.997 187 S CA 0.014 58.216 58.200 0.003 0.000 0.919 187 S CB -0.721 62.483 63.200 0.006 0.000 0.778 187 S HN 0.135 nan 8.310 nan 0.000 0.523 188 A N 2.617 125.384 122.820 -0.089 0.000 2.584 188 A HA 0.313 4.641 4.320 0.013 0.000 0.239 188 A C 0.401 177.891 177.584 -0.157 0.000 1.043 188 A CA 0.272 52.245 52.037 -0.107 0.000 0.756 188 A CB 0.075 19.009 19.000 -0.111 0.000 0.963 188 A HN 0.415 nan 8.150 nan 0.000 0.511 189 K N 1.539 121.840 120.400 -0.166 0.000 2.350 189 K HA 0.555 4.882 4.320 0.013 0.000 0.241 189 K C 0.019 176.620 176.600 0.002 0.000 0.994 189 K CA -0.621 55.503 56.287 -0.272 0.000 0.839 189 K CB 1.891 34.175 32.500 -0.360 0.000 1.244 189 K HN 0.645 nan 8.250 nan 0.000 0.443 190 S N -0.216 115.632 115.700 0.246 0.000 2.652 190 S HA 0.179 4.657 4.470 0.013 0.000 0.270 190 S C 1.080 175.750 174.600 0.118 0.000 1.243 190 S CA -0.305 58.006 58.200 0.185 0.000 0.999 190 S CB 0.884 64.208 63.200 0.206 0.000 0.973 190 S HN 0.527 nan 8.310 nan 0.000 0.544 191 S N 2.131 117.873 115.700 0.071 0.000 2.335 191 S HA 0.026 4.503 4.470 0.013 0.000 0.216 191 S C 1.556 176.189 174.600 0.055 0.000 1.032 191 S CA 0.522 58.752 58.200 0.050 0.000 1.000 191 S CB -0.380 62.840 63.200 0.033 0.000 0.928 191 S HN 0.589 nan 8.310 nan 0.000 0.434 192 R N 1.076 121.603 120.500 0.045 0.000 1.575 192 R HA 0.341 4.688 4.340 0.013 0.000 0.094 192 R C 1.448 177.770 176.300 0.037 0.000 0.590 192 R CA 0.850 56.971 56.100 0.034 0.000 1.957 192 R CB -1.284 29.027 30.300 0.019 0.000 0.778 192 R HN 0.430 nan 8.270 nan 0.000 0.730 193 G N 0.592 109.396 108.800 0.007 0.000 2.523 193 G HA2 -0.356 3.612 3.960 0.013 0.000 0.734 193 G HA3 -0.356 3.612 3.960 0.013 0.000 0.734 193 G C 0.377 175.243 174.900 -0.057 0.000 1.344 193 G CA 0.737 45.820 45.100 -0.029 0.000 0.902 193 G HN 0.634 nan 8.290 nan 0.000 0.527 194 N N -0.836 117.776 118.700 -0.147 0.000 2.113 194 N HA 0.070 4.818 4.740 0.013 0.000 0.223 194 N C 0.059 175.295 175.510 -0.456 0.000 1.310 194 N CA 0.366 53.293 53.050 -0.206 0.000 0.896 194 N CB 0.602 39.037 38.487 -0.087 0.000 1.097 194 N HN 0.625 nan 8.380 nan 0.000 0.507 195 Q N 0.089 119.623 119.800 -0.443 0.000 2.307 195 Q HA 0.358 4.706 4.340 0.013 0.000 0.262 195 Q C -0.394 175.332 176.000 -0.456 0.000 0.961 195 Q CA -0.413 55.161 55.803 -0.381 0.000 0.882 195 Q CB 1.471 30.118 28.738 -0.152 0.000 1.264 195 Q HN 0.199 nan 8.270 nan 0.000 0.446 196 H N 1.828 120.907 119.070 0.016 0.000 2.512 196 H HA 0.172 4.735 4.556 0.012 0.000 0.276 196 H C 1.316 176.641 175.328 -0.004 0.000 1.126 196 H CA 0.334 56.385 56.048 0.005 0.000 1.060 196 H CB 0.554 30.319 29.762 0.006 0.000 1.646 196 H HN 0.900 nan 8.280 nan 0.000 0.571 197 G N 1.470 110.309 108.800 0.066 0.000 2.545 197 G HA2 -0.378 3.589 3.960 0.013 0.000 0.217 197 G HA3 -0.378 3.589 3.960 0.013 0.000 0.217 197 G C 1.629 176.548 174.900 0.032 0.000 1.218 197 G CA 1.208 46.337 45.100 0.047 0.000 0.787 197 G HN 0.305 nan 8.290 nan 0.000 0.571 198 Q N 0.813 120.636 119.800 0.038 0.000 2.112 198 Q HA -0.037 4.310 4.340 0.013 0.000 0.206 198 Q C 2.675 178.691 176.000 0.027 0.000 0.987 198 Q CA 2.325 58.150 55.803 0.038 0.000 0.858 198 Q CB -0.797 27.965 28.738 0.039 0.000 0.905 198 Q HN 0.430 nan 8.270 nan 0.000 0.420 199 A N 0.542 123.386 122.820 0.039 0.000 1.873 199 A HA -0.253 4.075 4.320 0.013 0.000 0.218 199 A C 2.135 179.696 177.584 -0.038 0.000 1.193 199 A CA 1.883 53.934 52.037 0.024 0.000 0.629 199 A CB -0.614 18.427 19.000 0.068 0.000 0.826 199 A HN 0.463 nan 8.150 nan 0.000 0.447 200 R N -0.762 119.697 120.500 -0.068 0.000 2.120 200 R HA -0.063 4.284 4.340 0.013 0.000 0.234 200 R C 2.012 178.169 176.300 -0.238 0.000 1.123 200 R CA 1.346 57.331 56.100 -0.190 0.000 0.975 200 R CB -0.515 29.639 30.300 -0.244 0.000 0.866 200 R HN 0.441 nan 8.270 nan 0.000 0.446 201 V N 1.770 121.590 119.914 -0.157 0.000 2.307 201 V HA -0.232 3.896 4.120 0.013 0.000 0.245 201 V C 1.740 177.756 176.094 -0.131 0.000 1.045 201 V CA 1.687 63.875 62.300 -0.187 0.000 1.024 201 V CB -0.544 31.265 31.823 -0.023 0.000 0.651 201 V HN 0.309 nan 8.190 nan 0.000 0.449 202 N N 0.313 119.011 118.700 -0.002 0.000 2.104 202 N HA -0.207 4.540 4.740 0.013 0.000 0.190 202 N C 1.917 177.429 175.510 0.002 0.000 1.024 202 N CA 1.701 54.792 53.050 0.068 0.000 0.853 202 N CB -0.353 38.163 38.487 0.049 0.000 1.008 202 N HN 0.567 nan 8.380 nan 0.000 0.424 203 E N 0.926 121.075 120.200 -0.085 0.000 2.077 203 E HA -0.095 4.262 4.350 0.013 0.000 0.193 203 E C 1.877 178.367 176.600 -0.184 0.000 0.989 203 E CA 0.413 56.743 56.400 -0.117 0.000 0.800 203 E CB -0.463 29.149 29.700 -0.146 0.000 0.746 203 E HN 0.228 nan 8.360 nan 0.000 0.452 204 L N -0.204 120.835 121.223 -0.306 0.000 2.013 204 L HA -0.129 4.219 4.340 0.013 0.000 0.212 204 L C 1.937 178.576 176.870 -0.386 0.000 1.073 204 L CA 1.871 56.448 54.840 -0.439 0.000 0.753 204 L CB -0.664 40.995 42.059 -0.666 0.000 0.890 204 L HN 0.244 nan 8.230 nan 0.000 0.432 205 F N -1.002 118.883 119.950 -0.108 0.000 2.802 205 F HA 0.026 4.560 4.527 0.012 0.000 0.300 205 F C 2.304 178.043 175.800 -0.102 0.000 1.168 205 F CA 0.055 58.007 58.000 -0.079 0.000 1.433 205 F CB -0.095 38.892 39.000 -0.021 0.000 1.115 205 F HN 0.047 nan 8.300 nan 0.000 0.582 206 R N -0.258 120.241 120.500 -0.002 0.000 2.105 206 R HA 0.083 4.430 4.340 0.013 0.000 0.214 206 R C 1.944 178.089 176.300 -0.258 0.000 1.091 206 R CA 0.437 56.515 56.100 -0.036 0.000 1.007 206 R CB 0.002 30.298 30.300 -0.006 0.000 0.912 206 R HN 0.058 nan 8.270 nan 0.000 0.450 207 R N 0.341 120.693 120.500 -0.246 0.000 2.276 207 R HA 0.159 4.507 4.340 0.013 0.000 0.196 207 R C 0.057 176.175 176.300 -0.303 0.000 0.961 207 R CA 0.379 56.330 56.100 -0.249 0.000 1.024 207 R CB 0.512 30.715 30.300 -0.162 0.000 0.940 207 R HN -0.016 nan 8.270 nan 0.000 0.480 208 V N 3.243 122.947 119.914 -0.349 0.000 2.325 208 V HA 0.245 4.373 4.120 0.013 0.000 0.280 208 V C -0.513 175.474 176.094 -0.178 0.000 1.016 208 V CA -0.735 61.436 62.300 -0.215 0.000 0.818 208 V CB 1.357 33.103 31.823 -0.128 0.000 1.019 208 V HN 0.164 nan 8.190 nan 0.000 0.434 209 H N 2.308 121.406 119.070 0.047 0.000 2.670 209 H HA 0.539 5.103 4.556 0.013 0.000 0.361 209 H C 1.148 176.502 175.328 0.042 0.000 1.169 209 H CA -0.057 56.023 56.048 0.053 0.000 1.198 209 H CB 2.041 31.827 29.762 0.040 0.000 1.700 209 H HN 0.764 nan 8.280 nan 0.000 0.542 210 G N 1.790 110.700 108.800 0.183 0.000 2.258 210 G HA2 -0.303 3.665 3.960 0.013 0.000 0.274 210 G HA3 -0.303 3.665 3.960 0.013 0.000 0.274 210 G C 0.062 175.012 174.900 0.082 0.000 1.021 210 G CA 0.374 45.536 45.100 0.104 0.000 0.798 210 G HN 0.557 nan 8.290 nan 0.000 0.507 211 R N -1.237 119.316 120.500 0.088 0.000 2.725 211 R HA 0.550 4.897 4.340 0.013 0.000 0.277 211 R C 0.105 176.450 176.300 0.075 0.000 0.987 211 R CA -1.130 55.011 56.100 0.069 0.000 0.901 211 R CB 1.447 31.780 30.300 0.055 0.000 1.207 211 R HN 0.131 nan 8.270 nan 0.000 0.463 212 L N 3.670 124.931 121.223 0.063 0.000 2.416 212 L HA 0.352 4.700 4.340 0.013 0.000 0.272 212 L C -0.055 176.857 176.870 0.071 0.000 1.161 212 L CA 0.167 55.047 54.840 0.068 0.000 0.845 212 L CB 0.345 42.436 42.059 0.054 0.000 1.119 212 L HN 0.433 nan 8.230 nan 0.000 0.464 213 I N 2.516 123.141 120.570 0.091 0.000 2.439 213 I HA 0.378 4.555 4.170 0.013 0.000 0.285 213 I C 0.586 176.755 176.117 0.087 0.000 1.021 213 I CA -0.359 60.990 61.300 0.083 0.000 1.091 213 I CB 1.782 39.852 38.000 0.117 0.000 1.242 213 I HN 0.613 nan 8.210 nan 0.000 0.439 214 G N 4.338 113.174 108.800 0.060 0.000 2.535 214 G HA2 0.363 4.330 3.960 0.013 0.000 0.303 214 G HA3 0.363 4.330 3.960 0.013 0.000 0.303 214 G C 0.692 175.630 174.900 0.063 0.000 1.237 214 G CA -0.485 44.651 45.100 0.060 0.000 0.986 214 G HN 0.642 nan 8.290 nan 0.000 0.494 215 R N -0.302 120.244 120.500 0.075 0.000 2.115 215 R HA -0.233 4.115 4.340 0.013 0.000 0.239 215 R C 2.984 179.273 176.300 -0.020 0.000 1.133 215 R CA 1.923 58.086 56.100 0.105 0.000 0.935 215 R CB -0.648 29.733 30.300 0.136 0.000 0.853 215 R HN 0.547 nan 8.270 nan 0.000 0.433 216 A N 0.617 123.418 122.820 -0.031 0.000 1.869 216 A HA -0.206 4.122 4.320 0.013 0.000 0.218 216 A C 2.394 179.932 177.584 -0.077 0.000 1.203 216 A CA 2.185 54.181 52.037 -0.068 0.000 0.638 216 A CB -0.921 18.077 19.000 -0.004 0.000 0.831 216 A HN 0.185 nan 8.150 nan 0.000 0.450 217 V N -0.040 119.857 119.914 -0.029 0.000 2.392 217 V HA -0.271 3.856 4.120 0.013 0.000 0.249 217 V C 2.372 178.415 176.094 -0.085 0.000 1.059 217 V CA 2.066 64.344 62.300 -0.037 0.000 1.051 217 V CB -0.701 31.102 31.823 -0.032 0.000 0.658 217 V HN 0.569 nan 8.190 nan 0.000 0.455 218 I N 0.096 120.622 120.570 -0.073 0.000 2.500 218 I HA -0.125 4.052 4.170 0.013 0.000 0.252 218 I C 2.578 178.613 176.117 -0.137 0.000 1.142 218 I CA 1.138 62.407 61.300 -0.051 0.000 1.451 218 I CB -0.453 37.615 38.000 0.112 0.000 1.093 218 I HN 0.269 nan 8.210 nan 0.000 0.430 219 A N 0.448 123.009 122.820 -0.432 0.000 1.872 219 A HA -0.165 4.163 4.320 0.013 0.000 0.214 219 A C 2.366 179.773 177.584 -0.296 0.000 1.187 219 A CA 2.162 53.704 52.037 -0.824 0.000 0.614 219 A CB -1.045 17.078 19.000 -1.461 0.000 0.826 219 A HN 0.322 nan 8.150 nan 0.000 0.442 220 T N -0.210 114.247 114.554 -0.162 0.000 2.699 220 T HA -0.149 4.208 4.350 0.013 0.000 0.268 220 T C 1.843 176.603 174.700 0.101 0.000 1.036 220 T CA 1.857 63.973 62.100 0.026 0.000 1.147 220 T CB -0.361 68.576 68.868 0.115 0.000 0.862 220 T HN 0.182 nan 8.240 nan 0.000 0.446 221 V N 1.117 121.017 119.914 -0.024 0.000 2.331 221 V HA 0.033 4.161 4.120 0.013 0.000 0.242 221 V C 2.844 178.891 176.094 -0.078 0.000 1.034 221 V CA 1.326 63.538 62.300 -0.146 0.000 1.027 221 V CB -1.162 30.459 31.823 -0.337 0.000 0.667 221 V HN 0.485 nan 8.190 nan 0.000 0.457 222 A N -1.296 121.501 122.820 -0.038 0.000 1.877 222 A HA -0.237 4.090 4.320 0.013 0.000 0.216 222 A C 1.424 179.051 177.584 0.072 0.000 1.186 222 A CA 1.359 53.420 52.037 0.040 0.000 0.620 222 A CB -0.494 18.588 19.000 0.138 0.000 0.822 222 A HN 0.652 nan 8.150 nan 0.000 0.443 223 Q N -0.799 119.041 119.800 0.067 0.000 2.453 223 Q HA -0.208 4.139 4.340 0.013 0.000 0.350 223 Q C -0.504 175.562 176.000 0.110 0.000 1.447 223 Q CA 0.955 56.807 55.803 0.081 0.000 0.968 223 Q CB -1.212 27.579 28.738 0.088 0.000 1.175 223 Q HN 0.941 nan 8.270 nan 0.000 0.354 224 Q N -1.159 118.744 119.800 0.171 0.000 2.943 224 Q HA 0.373 4.720 4.340 0.013 0.000 0.305 224 Q C -1.689 174.429 176.000 0.197 0.000 0.873 224 Q CA -1.194 54.699 55.803 0.149 0.000 0.773 224 Q CB 0.547 29.349 28.738 0.107 0.000 1.501 224 Q HN 0.064 nan 8.270 nan 0.000 0.442 225 D N 1.462 121.926 120.400 0.106 0.000 2.424 225 D HA 0.154 4.801 4.640 0.013 0.000 0.244 225 D C -0.162 176.134 176.300 -0.008 0.000 1.134 225 D CA 0.984 55.018 54.000 0.056 0.000 0.881 225 D CB 0.379 41.190 40.800 0.018 0.000 1.191 225 D HN 0.658 nan 8.370 nan 0.000 0.445 226 D N 1.248 121.552 120.400 -0.159 0.000 2.705 226 D HA -0.239 4.408 4.640 0.013 0.000 0.240 226 D C 0.788 176.947 176.300 -0.236 0.000 1.137 226 D CA 0.153 53.976 54.000 -0.294 0.000 0.677 226 D CB -1.113 39.597 40.800 -0.150 0.000 1.049 226 D HN 0.417 nan 8.370 nan 0.000 0.427 227 F N -1.349 118.615 119.950 0.024 0.000 2.216 227 F HA -0.102 4.432 4.527 0.012 0.000 0.300 227 F C 2.252 178.075 175.800 0.039 0.000 1.085 227 F CA 0.478 58.495 58.000 0.029 0.000 1.326 227 F CB -0.676 38.341 39.000 0.029 0.000 1.027 227 F HN 0.094 nan 8.300 nan 0.000 0.497 228 M N 0.678 120.203 119.600 -0.125 0.000 2.446 228 M HA -0.099 4.389 4.480 0.013 0.000 0.263 228 M C 2.047 178.363 176.300 0.026 0.000 1.066 228 M CA 1.125 56.444 55.300 0.032 0.000 1.087 228 M CB -0.973 31.583 32.600 -0.074 0.000 1.406 228 M HN 0.179 nan 8.290 nan 0.000 0.459 229 K N 0.519 120.909 120.400 -0.017 0.000 2.167 229 K HA -0.032 4.296 4.320 0.013 0.000 0.203 229 K C 1.654 178.278 176.600 0.040 0.000 1.052 229 K CA 0.677 56.964 56.287 -0.001 0.000 0.956 229 K CB -0.057 32.429 32.500 -0.023 0.000 0.735 229 K HN 0.155 nan 8.250 nan 0.000 0.451 230 R N 0.508 121.052 120.500 0.074 0.000 2.397 230 R HA -0.045 4.303 4.340 0.013 0.000 0.213 230 R C 1.751 178.135 176.300 0.141 0.000 1.102 230 R CA 0.371 56.530 56.100 0.098 0.000 1.040 230 R CB -0.459 29.909 30.300 0.113 0.000 0.844 230 R HN 0.036 nan 8.270 nan 0.000 0.478 231 V N 0.079 120.075 119.914 0.137 0.000 3.431 231 V HA 0.029 4.157 4.120 0.013 0.000 0.253 231 V C 1.211 177.300 176.094 -0.009 0.000 1.184 231 V CA 0.606 62.983 62.300 0.127 0.000 1.104 231 V CB 0.086 32.009 31.823 0.166 0.000 0.799 231 V HN 0.208 nan 8.190 nan 0.000 0.462 232 R N -0.251 120.250 120.500 0.001 0.000 2.517 232 R HA 0.410 4.758 4.340 0.013 0.000 0.250 232 R C 1.756 178.036 176.300 -0.033 0.000 1.213 232 R CA 0.160 56.243 56.100 -0.028 0.000 1.146 232 R CB -0.312 29.977 30.300 -0.018 0.000 1.279 232 R HN 0.173 nan 8.270 nan 0.000 0.597 233 G N 0.671 109.447 108.800 -0.039 0.000 2.875 233 G HA2 -0.348 3.619 3.960 0.013 0.000 0.220 233 G HA3 -0.348 3.619 3.960 0.013 0.000 0.220 233 G C 1.097 175.980 174.900 -0.027 0.000 1.293 233 G CA 1.468 46.545 45.100 -0.038 0.000 0.789 233 G HN 0.493 nan 8.290 nan 0.000 0.677 234 S N 0.369 116.057 115.700 -0.020 0.000 2.227 234 S HA 0.212 4.690 4.470 0.013 0.000 0.173 234 S C 1.772 176.368 174.600 -0.008 0.000 1.372 234 S CA 0.583 58.774 58.200 -0.014 0.000 2.325 234 S CB -0.979 62.213 63.200 -0.012 0.000 0.475 234 S HN 0.764 nan 8.310 nan 0.000 0.351 235 G N 0.944 109.742 108.800 -0.003 0.000 2.909 235 G HA2 0.459 4.426 3.960 0.013 0.000 0.269 235 G HA3 0.459 4.426 3.960 0.013 0.000 0.269 235 G C 0.006 174.914 174.900 0.013 0.000 0.726 235 G CA 0.276 45.379 45.100 0.005 0.000 2.082 235 G HN 0.650 nan 8.290 nan 0.000 0.588 236 G N -1.289 107.518 108.800 0.012 0.000 2.684 236 G HA2 0.602 4.570 3.960 0.013 0.000 0.290 236 G HA3 0.602 4.570 3.960 0.013 0.000 0.290 236 G C 0.749 175.662 174.900 0.023 0.000 1.425 236 G CA 0.167 45.282 45.100 0.026 0.000 0.822 236 G HN 0.572 nan 8.290 nan 0.000 0.482 237 A N 0.110 122.963 122.820 0.055 0.000 1.997 237 A HA -0.146 4.181 4.320 0.013 0.000 0.221 237 A C 2.253 179.805 177.584 -0.052 0.000 1.172 237 A CA 2.256 54.322 52.037 0.049 0.000 0.645 237 A CB -0.425 18.677 19.000 0.169 0.000 0.813 237 A HN 0.644 nan 8.150 nan 0.000 0.454 238 R N -0.261 120.182 120.500 -0.095 0.000 2.105 238 R HA -0.157 4.191 4.340 0.013 0.000 0.239 238 R C 2.547 178.798 176.300 -0.083 0.000 1.135 238 R CA 2.026 58.054 56.100 -0.121 0.000 0.967 238 R CB -0.151 30.080 30.300 -0.116 0.000 0.861 238 R HN 0.763 nan 8.270 nan 0.000 0.442 239 S N -0.786 114.883 115.700 -0.051 0.000 2.460 239 S HA 0.060 4.537 4.470 0.013 0.000 0.226 239 S C 1.984 176.571 174.600 -0.022 0.000 1.057 239 S CA 0.046 58.223 58.200 -0.039 0.000 0.948 239 S CB -0.185 62.997 63.200 -0.030 0.000 0.822 239 S HN 0.227 nan 8.310 nan 0.000 0.512 240 I N 1.788 122.354 120.570 -0.008 0.000 2.264 240 I HA -0.108 4.069 4.170 0.013 0.000 0.248 240 I C 1.841 177.964 176.117 0.009 0.000 1.111 240 I CA 1.328 62.632 61.300 0.007 0.000 1.382 240 I CB -0.341 37.672 38.000 0.021 0.000 1.060 240 I HN 0.282 nan 8.210 nan 0.000 0.418 241 L N 0.167 121.394 121.223 0.005 0.000 2.591 241 L HA 0.028 4.375 4.340 0.013 0.000 0.228 241 L C 2.415 179.280 176.870 -0.009 0.000 1.133 241 L CA 0.081 54.928 54.840 0.012 0.000 0.880 241 L CB -0.449 41.626 42.059 0.026 0.000 1.033 241 L HN 0.213 nan 8.230 nan 0.000 0.450 242 R N 1.753 122.238 120.500 -0.025 0.000 2.070 242 R HA -0.124 4.224 4.340 0.013 0.000 0.232 242 R C -0.537 175.754 176.300 -0.017 0.000 1.138 242 R CA 1.661 57.738 56.100 -0.038 0.000 0.936 242 R CB -1.068 29.206 30.300 -0.043 0.000 0.839 242 R HN 0.185 nan 8.270 nan 0.000 0.429 243 P HA -0.128 nan 4.420 nan 0.000 0.229 243 P C -0.213 177.099 177.300 0.020 0.000 1.150 243 P CA 1.364 64.471 63.100 0.012 0.000 0.765 243 P CB -0.095 31.613 31.700 0.013 0.000 0.783 244 E N -1.079 119.132 120.200 0.019 0.000 2.474 244 E HA 0.213 4.570 4.350 0.013 0.000 0.195 244 E C 1.160 177.777 176.600 0.029 0.000 1.039 244 E CA 0.268 56.686 56.400 0.030 0.000 0.881 244 E CB -0.176 29.548 29.700 0.040 0.000 0.970 244 E HN 0.210 nan 8.360 nan 0.000 0.486 245 G N 1.806 110.615 108.800 0.015 0.000 2.143 245 G HA2 -0.270 3.698 3.960 0.013 0.000 0.249 245 G HA3 -0.270 3.698 3.960 0.013 0.000 0.249 245 G C 0.171 175.051 174.900 -0.033 0.000 0.981 245 G CA 0.027 45.133 45.100 0.010 0.000 0.665 245 G HN 0.213 nan 8.290 nan 0.000 0.528 246 I N 1.405 121.954 120.570 -0.035 0.000 2.437 246 I HA 0.664 4.842 4.170 0.013 0.000 0.298 246 I C 0.752 176.807 176.117 -0.103 0.000 0.984 246 I CA -1.349 59.920 61.300 -0.051 0.000 1.214 246 I CB 1.511 39.531 38.000 0.034 0.000 1.365 246 I HN 0.246 nan 8.210 nan 0.000 0.469 247 I N 3.598 124.089 120.570 -0.132 0.000 2.646 247 I HA 0.609 4.786 4.170 0.013 0.000 0.299 247 I C -0.991 175.020 176.117 -0.177 0.000 1.036 247 I CA -0.824 60.374 61.300 -0.170 0.000 1.074 247 I CB 2.309 40.188 38.000 -0.203 0.000 1.258 247 I HN 0.405 nan 8.210 nan 0.000 0.430 248 I N 5.974 126.411 120.570 -0.222 0.000 2.390 248 I HA 0.367 4.544 4.170 0.013 0.000 0.283 248 I C -0.718 175.287 176.117 -0.185 0.000 1.016 248 I CA -0.456 60.678 61.300 -0.276 0.000 1.151 248 I CB 1.622 39.327 38.000 -0.490 0.000 1.293 248 I HN 0.428 nan 8.210 nan 0.000 0.458 249 L N 5.962 127.109 121.223 -0.127 0.000 2.265 249 L HA 0.480 4.828 4.340 0.013 0.000 0.288 249 L C 1.122 177.963 176.870 -0.047 0.000 1.058 249 L CA -0.125 54.663 54.840 -0.086 0.000 0.809 249 L CB 1.287 43.307 42.059 -0.066 0.000 1.179 249 L HN 0.696 nan 8.230 nan 0.000 0.429 250 G N 0.960 109.731 108.800 -0.049 0.000 3.022 250 G HA2 0.023 3.991 3.960 0.013 0.000 0.157 250 G HA3 0.023 3.991 3.960 0.013 0.000 0.157 250 G C 0.662 175.584 174.900 0.037 0.000 1.691 250 G CA 0.559 45.665 45.100 0.009 0.000 1.079 250 G HN 0.901 nan 8.290 nan 0.000 0.549 251 H N -1.952 117.111 119.070 -0.013 0.000 3.205 251 H HA 0.332 4.896 4.556 0.013 0.000 0.252 251 H C 0.984 176.305 175.328 -0.012 0.000 1.015 251 H CA 0.367 56.410 56.048 -0.008 0.000 1.192 251 H CB -0.007 29.754 29.762 -0.002 0.000 1.474 251 H HN 0.535 nan 8.280 nan 0.000 0.484 252 Q N 0.569 119.888 119.800 -0.802 0.000 2.852 252 Q HA 0.392 4.739 4.340 0.013 0.000 0.262 252 Q C -0.640 175.210 176.000 -0.250 0.000 1.051 252 Q CA -0.615 54.901 55.803 -0.478 0.000 0.894 252 Q CB 1.720 30.110 28.738 -0.581 0.000 1.381 252 Q HN 0.101 nan 8.270 nan 0.000 0.501 253 D N -0.089 120.214 120.400 -0.162 0.000 3.528 253 D HA -0.238 4.410 4.640 0.013 0.000 0.163 253 D C 0.542 176.791 176.300 -0.085 0.000 1.069 253 D CA 1.502 55.437 54.000 -0.108 0.000 1.082 253 D CB -1.086 39.645 40.800 -0.114 0.000 0.538 253 D HN 0.773 nan 8.370 nan 0.000 0.579 254 N N 0.885 119.538 118.700 -0.079 0.000 2.405 254 N HA -0.029 4.718 4.740 0.013 0.000 0.175 254 N C 0.972 176.442 175.510 -0.067 0.000 1.051 254 N CA 0.596 53.608 53.050 -0.063 0.000 0.899 254 N CB -0.106 38.346 38.487 -0.057 0.000 1.000 254 N HN 0.317 nan 8.380 nan 0.000 0.451 255 D N 2.006 122.354 120.400 -0.087 0.000 2.160 255 D HA -0.176 4.472 4.640 0.013 0.000 0.189 255 D C -0.706 175.559 176.300 -0.058 0.000 1.003 255 D CA 1.457 55.406 54.000 -0.084 0.000 0.846 255 D CB -1.337 39.401 40.800 -0.104 0.000 0.949 255 D HN 0.323 nan 8.370 nan 0.000 0.446 256 P HA -0.215 nan 4.420 nan 0.000 0.215 256 P C 1.406 178.696 177.300 -0.017 0.000 1.157 256 P CA 1.714 64.801 63.100 -0.023 0.000 0.874 256 P CB 0.068 31.759 31.700 -0.015 0.000 0.790 257 K N -0.038 120.349 120.400 -0.021 0.000 1.984 257 K HA -0.076 4.252 4.320 0.013 0.000 0.209 257 K C 2.180 178.772 176.600 -0.014 0.000 1.046 257 K CA 1.320 57.599 56.287 -0.013 0.000 0.934 257 K CB -0.634 31.858 32.500 -0.013 0.000 0.717 257 K HN -0.172 nan 8.250 nan 0.000 0.438 258 V N 1.646 121.545 119.914 -0.025 0.000 2.277 258 V HA -0.344 3.783 4.120 0.013 0.000 0.253 258 V C 2.442 178.522 176.094 -0.022 0.000 1.067 258 V CA 2.240 64.523 62.300 -0.028 0.000 1.047 258 V CB -0.907 30.881 31.823 -0.059 0.000 0.649 258 V HN 0.535 nan 8.190 nan 0.000 0.447 259 A N -0.075 122.730 122.820 -0.025 0.000 1.969 259 A HA -0.254 4.074 4.320 0.013 0.000 0.218 259 A C 2.056 179.640 177.584 -0.001 0.000 1.169 259 A CA 2.173 54.201 52.037 -0.015 0.000 0.635 259 A CB -0.754 18.239 19.000 -0.012 0.000 0.810 259 A HN 0.641 nan 8.150 nan 0.000 0.445 260 N N 0.272 118.972 118.700 0.001 0.000 2.080 260 N HA -0.141 4.607 4.740 0.013 0.000 0.189 260 N C 1.122 176.638 175.510 0.010 0.000 1.036 260 N CA 1.767 54.821 53.050 0.007 0.000 0.846 260 N CB -0.296 38.194 38.487 0.006 0.000 1.015 260 N HN 0.319 nan 8.380 nan 0.000 0.423 261 D N 0.054 120.460 120.400 0.010 0.000 2.221 261 D HA -0.109 4.538 4.640 0.013 0.000 0.204 261 D C 1.462 177.775 176.300 0.021 0.000 0.982 261 D CA 0.648 54.658 54.000 0.016 0.000 0.857 261 D CB -0.187 40.626 40.800 0.020 0.000 0.934 261 D HN 0.381 nan 8.370 nan 0.000 0.475 262 L N -0.487 120.748 121.223 0.019 0.000 2.610 262 L HA 0.109 4.456 4.340 0.013 0.000 0.232 262 L C 1.275 178.156 176.870 0.019 0.000 1.149 262 L CA 0.309 55.162 54.840 0.022 0.000 0.872 262 L CB -0.305 41.762 42.059 0.014 0.000 0.992 262 L HN 0.103 nan 8.230 nan 0.000 0.447 263 G N 0.724 109.534 108.800 0.017 0.000 2.198 263 G HA2 -0.268 3.699 3.960 0.013 0.000 0.257 263 G HA3 -0.268 3.699 3.960 0.013 0.000 0.257 263 G C -0.025 174.886 174.900 0.018 0.000 1.042 263 G CA 0.055 45.166 45.100 0.017 0.000 0.791 263 G HN 0.257 nan 8.290 nan 0.000 0.502 264 L N -0.696 120.537 121.223 0.017 0.000 2.331 264 L HA 0.586 4.934 4.340 0.013 0.000 0.268 264 L C -1.924 174.959 176.870 0.022 0.000 1.015 264 L CA -2.638 52.215 54.840 0.021 0.000 0.807 264 L CB 1.529 43.598 42.059 0.018 0.000 1.293 264 L HN -0.133 nan 8.230 nan 0.000 0.451 265 P HA 0.090 nan 4.420 nan 0.000 0.271 265 P C -1.084 176.232 177.300 0.027 0.000 1.216 265 P CA -0.236 62.881 63.100 0.029 0.000 0.771 265 P CB 0.709 32.431 31.700 0.036 0.000 0.864 266 V N 5.610 125.539 119.914 0.025 0.000 2.385 266 V HA 0.311 4.439 4.120 0.013 0.000 0.269 266 V C -1.674 174.441 176.094 0.036 0.000 1.043 266 V CA -1.650 60.666 62.300 0.026 0.000 0.906 266 V CB 0.650 32.486 31.823 0.022 0.000 0.995 266 V HN 0.575 nan 8.190 nan 0.000 0.467 267 P HA 0.444 nan 4.420 nan 0.000 0.284 267 P C -0.534 176.812 177.300 0.075 0.000 1.253 267 P CA -0.666 62.469 63.100 0.058 0.000 0.800 267 P CB 1.379 33.119 31.700 0.067 0.000 0.961 268 R N 0.876 121.409 120.500 0.054 0.000 2.583 268 R HA 0.324 4.671 4.340 0.013 0.000 0.268 268 R C 0.628 176.937 176.300 0.015 0.000 1.101 268 R CA -0.852 55.270 56.100 0.036 0.000 1.180 268 R CB 0.446 30.748 30.300 0.003 0.000 1.128 268 R HN 0.418 nan 8.270 nan 0.000 0.568 269 K N 0.238 120.572 120.400 -0.110 0.000 2.489 269 K HA -0.010 4.317 4.320 0.013 0.000 0.278 269 K C 0.623 177.140 176.600 -0.138 0.000 1.000 269 K CA 1.363 57.437 56.287 -0.354 0.000 1.012 269 K CB 0.202 32.342 32.500 -0.601 0.000 0.903 269 K HN 0.779 nan 8.250 nan 0.000 0.485 270 G N 2.413 111.172 108.800 -0.069 0.000 2.232 270 G HA2 -0.235 3.733 3.960 0.013 0.000 0.226 270 G HA3 -0.235 3.733 3.960 0.013 0.000 0.226 270 G C -0.195 174.740 174.900 0.058 0.000 0.996 270 G CA -0.104 45.002 45.100 0.009 0.000 0.626 270 G HN 0.600 nan 8.290 nan 0.000 0.509 271 Q N -0.229 119.609 119.800 0.062 0.000 2.297 271 Q HA 0.728 5.075 4.340 0.013 0.000 0.268 271 Q C -0.184 175.876 176.000 0.099 0.000 1.045 271 Q CA -0.480 55.371 55.803 0.081 0.000 0.861 271 Q CB 3.112 31.888 28.738 0.064 0.000 1.344 271 Q HN 0.922 nan 8.270 nan 0.000 0.452 272 V N -2.252 117.726 119.914 0.107 0.000 3.114 272 V HA 0.802 4.930 4.120 0.013 0.000 0.308 272 V C -1.058 175.092 176.094 0.093 0.000 1.168 272 V CA -0.858 61.494 62.300 0.087 0.000 1.015 272 V CB 1.945 33.816 31.823 0.080 0.000 1.050 272 V HN 0.509 nan 8.190 nan 0.000 0.433 273 V N 1.495 121.439 119.914 0.048 0.000 2.656 273 V HA 0.974 5.101 4.120 0.013 0.000 0.307 273 V C 0.371 176.485 176.094 0.032 0.000 1.051 273 V CA 0.076 62.413 62.300 0.062 0.000 0.893 273 V CB 1.392 33.239 31.823 0.040 0.000 0.999 273 V HN 1.554 nan 8.190 nan 0.000 0.426 274 A N 3.031 125.914 122.820 0.106 0.000 2.380 274 A HA 1.080 5.407 4.320 0.013 0.000 0.315 274 A C -0.368 177.331 177.584 0.191 0.000 1.101 274 A CA -0.154 51.948 52.037 0.107 0.000 0.771 274 A CB 1.978 21.096 19.000 0.196 0.000 1.287 274 A HN 1.989 nan 8.150 nan 0.000 0.436 275 A N 0.843 123.694 122.820 0.053 0.000 2.590 275 A HA 0.700 5.027 4.320 0.013 0.000 0.294 275 A C -0.819 176.593 177.584 -0.287 0.000 1.046 275 A CA -0.603 51.304 52.037 -0.216 0.000 0.684 275 A CB 0.909 19.837 19.000 -0.119 0.000 1.279 275 A HN 0.999 nan 8.150 nan 0.000 0.415 276 R N 0.714 120.941 120.500 -0.455 0.000 2.312 276 R HA 0.661 5.009 4.340 0.013 0.000 0.311 276 R C -0.592 175.643 176.300 -0.108 0.000 1.004 276 R CA -0.253 55.718 56.100 -0.215 0.000 0.902 276 R CB 1.093 31.284 30.300 -0.182 0.000 1.073 276 R HN 1.089 nan 8.270 nan 0.000 0.457 277 V N 1.873 121.775 119.914 -0.020 0.000 2.960 277 V HA 0.813 4.941 4.120 0.013 0.000 0.315 277 V C -0.367 175.884 176.094 0.262 0.000 1.087 277 V CA -0.853 61.510 62.300 0.105 0.000 0.982 277 V CB 1.720 33.613 31.823 0.116 0.000 1.039 277 V HN 0.578 nan 8.190 nan 0.000 0.437 278 V N -1.373 118.723 119.914 0.303 0.000 2.925 278 V HA 0.771 4.898 4.120 0.013 0.000 0.311 278 V C -3.025 173.093 176.094 0.040 0.000 1.104 278 V CA -2.718 59.711 62.300 0.214 0.000 0.954 278 V CB 1.709 33.572 31.823 0.067 0.000 1.022 278 V HN 0.779 nan 8.190 nan 0.000 0.427 279 P HA 0.280 nan 4.420 nan 0.000 0.264 279 P C -0.114 176.989 177.300 -0.328 0.000 1.193 279 P CA 0.583 63.236 63.100 -0.744 0.000 0.763 279 P CB 0.528 31.753 31.700 -0.791 0.000 0.810 280 A N 3.993 126.654 122.820 -0.265 0.000 2.492 280 A HA 0.102 4.429 4.320 0.013 0.000 0.254 280 A C 0.399 177.903 177.584 -0.133 0.000 1.091 280 A CA -0.204 51.755 52.037 -0.130 0.000 0.768 280 A CB -0.294 18.661 19.000 -0.074 0.000 1.028 280 A HN 0.455 nan 8.150 nan 0.000 0.498 281 D N 1.469 121.813 120.400 -0.093 0.000 2.362 281 D HA 0.005 4.653 4.640 0.013 0.000 0.238 281 D C 0.605 176.864 176.300 -0.067 0.000 1.212 281 D CA 0.202 54.154 54.000 -0.081 0.000 0.902 281 D CB 0.492 41.258 40.800 -0.057 0.000 1.180 281 D HN 0.741 nan 8.370 nan 0.000 0.445 282 E N 0.153 120.316 120.200 -0.060 0.000 2.606 282 E HA 0.049 4.407 4.350 0.013 0.000 0.248 282 E C 0.954 177.532 176.600 -0.036 0.000 1.005 282 E CA 0.621 56.992 56.400 -0.048 0.000 0.946 282 E CB -0.130 29.545 29.700 -0.041 0.000 0.928 282 E HN 0.604 nan 8.360 nan 0.000 0.494 283 G N 4.854 113.635 108.800 -0.032 0.000 5.259 283 G HA2 -0.370 3.598 3.960 0.013 0.000 0.288 283 G HA3 -0.370 3.598 3.960 0.013 0.000 0.288 283 G C -0.025 174.862 174.900 -0.021 0.000 1.534 283 G CA 0.053 45.140 45.100 -0.023 0.000 1.031 283 G HN 0.898 nan 8.290 nan 0.000 0.724 284 D N 1.078 121.465 120.400 -0.022 0.000 4.597 284 D HA -0.125 4.523 4.640 0.013 0.000 0.234 284 D C 0.750 177.044 176.300 -0.010 0.000 1.052 284 D CA 1.326 55.315 54.000 -0.019 0.000 1.265 284 D CB -0.507 40.278 40.800 -0.025 0.000 0.738 284 D HN 0.765 nan 8.370 nan 0.000 0.372 285 Q N 2.858 122.654 119.800 -0.007 0.000 2.336 285 Q HA 0.054 4.402 4.340 0.013 0.000 0.231 285 Q C 0.364 176.364 176.000 0.001 0.000 0.900 285 Q CA 0.478 56.280 55.803 -0.002 0.000 0.966 285 Q CB 0.261 28.998 28.738 -0.002 0.000 1.219 285 Q HN 0.186 nan 8.270 nan 0.000 0.412 286 R N 0.029 120.530 120.500 0.003 0.000 2.795 286 R HA 0.276 4.623 4.340 0.013 0.000 0.275 286 R C -0.673 175.634 176.300 0.013 0.000 0.981 286 R CA -0.866 55.239 56.100 0.008 0.000 0.917 286 R CB 1.600 31.905 30.300 0.009 0.000 1.202 286 R HN 0.232 nan 8.270 nan 0.000 0.469 287 Q N 1.443 121.253 119.800 0.016 0.000 2.286 287 Q HA 0.057 4.404 4.340 0.013 0.000 0.290 287 Q C -0.126 175.892 176.000 0.030 0.000 1.049 287 Q CA 0.645 56.461 55.803 0.020 0.000 0.923 287 Q CB 0.640 29.390 28.738 0.020 0.000 1.183 287 Q HN 0.587 nan 8.270 nan 0.000 0.383 288 T N -1.443 113.131 114.554 0.033 0.000 2.916 288 T HA 0.839 5.197 4.350 0.013 0.000 0.292 288 T C -0.932 173.804 174.700 0.060 0.000 1.055 288 T CA -1.040 61.092 62.100 0.053 0.000 1.009 288 T CB 1.983 70.875 68.868 0.040 0.000 1.118 288 T HN 0.579 nan 8.240 nan 0.000 0.497 289 A N 1.142 124.020 122.820 0.097 0.000 2.427 289 A HA 0.679 5.007 4.320 0.013 0.000 0.298 289 A C -0.385 177.287 177.584 0.146 0.000 1.036 289 A CA -0.859 51.230 52.037 0.088 0.000 0.701 289 A CB 1.315 20.349 19.000 0.057 0.000 1.250 289 A HN 1.010 nan 8.150 nan 0.000 0.412 290 E N 2.300 122.567 120.200 0.112 0.000 2.366 290 E HA 0.503 4.861 4.350 0.013 0.000 0.266 290 E C -0.391 176.287 176.600 0.129 0.000 1.051 290 E CA -0.198 56.291 56.400 0.147 0.000 0.884 290 E CB 0.512 30.263 29.700 0.085 0.000 1.006 290 E HN 0.604 nan 8.360 nan 0.000 0.417 291 I N 1.521 122.203 120.570 0.186 0.000 3.780 291 I HA -0.031 4.146 4.170 0.013 0.000 0.271 291 I C 1.773 177.940 176.117 0.083 0.000 0.736 291 I CA -0.844 60.488 61.300 0.053 0.000 2.760 291 I CB -0.501 37.402 38.000 -0.162 0.000 1.523 291 I HN 0.479 nan 8.210 nan 0.000 0.513 292 Q N 1.209 121.092 119.800 0.138 0.000 1.809 292 Q HA -0.084 4.263 4.340 0.013 0.000 0.269 292 Q C 1.666 177.737 176.000 0.118 0.000 0.984 292 Q CA 2.331 58.205 55.803 0.119 0.000 0.885 292 Q CB -0.687 28.151 28.738 0.167 0.000 0.933 292 Q HN 0.732 nan 8.270 nan 0.000 0.422 293 G N 0.066 108.954 108.800 0.148 0.000 2.707 293 G HA2 0.085 4.053 3.960 0.013 0.000 0.198 293 G HA3 0.085 4.053 3.960 0.013 0.000 0.198 293 G C 0.282 175.226 174.900 0.073 0.000 1.065 293 G CA -0.238 44.914 45.100 0.086 0.000 0.763 293 G HN 0.224 nan 8.290 nan 0.000 0.625 294 R N 0.307 120.860 120.500 0.088 0.000 2.674 294 R HA 0.715 5.062 4.340 0.013 0.000 0.266 294 R C -0.613 175.691 176.300 0.006 0.000 1.016 294 R CA -0.863 55.214 56.100 -0.037 0.000 1.062 294 R CB 1.404 31.572 30.300 -0.221 0.000 1.142 294 R HN -0.107 nan 8.270 nan 0.000 0.517 295 R N 0.527 120.985 120.500 -0.070 0.000 2.441 295 R HA 0.210 4.557 4.340 0.013 0.000 0.284 295 R C -0.920 175.324 176.300 -0.094 0.000 1.070 295 R CA -0.026 56.091 56.100 0.028 0.000 1.047 295 R CB 0.650 30.953 30.300 0.004 0.000 1.016 295 R HN 0.504 nan 8.270 nan 0.000 0.477 296 W N 0.184 121.473 121.300 -0.019 0.000 2.850 296 W HA 0.689 5.356 4.660 0.013 0.000 0.349 296 W C -0.425 176.081 176.519 -0.022 0.000 1.133 296 W CA -0.373 56.959 57.345 -0.022 0.000 1.117 296 W CB 1.418 30.863 29.460 -0.026 0.000 1.442 296 W HN 0.584 nan 8.180 nan 0.000 0.575 297 A N -0.092 122.868 122.820 0.233 0.000 2.583 297 A HA 0.785 5.112 4.320 0.013 0.000 0.289 297 A C -1.665 175.981 177.584 0.104 0.000 1.151 297 A CA -0.852 51.257 52.037 0.119 0.000 0.695 297 A CB 0.764 19.798 19.000 0.057 0.000 1.290 297 A HN 0.398 nan 8.150 nan 0.000 0.419 298 V N 1.572 121.516 119.914 0.050 0.000 2.455 298 V HA 0.490 4.618 4.120 0.013 0.000 0.273 298 V C 1.135 177.235 176.094 0.011 0.000 1.045 298 V CA 0.045 62.355 62.300 0.016 0.000 0.976 298 V CB 0.285 32.106 31.823 -0.003 0.000 0.993 298 V HN 1.291 nan 8.190 nan 0.000 0.475 299 A N 5.389 128.210 122.820 0.001 0.000 2.475 299 A HA 0.465 4.792 4.320 0.013 0.000 0.239 299 A C -0.058 177.524 177.584 -0.003 0.000 1.087 299 A CA 0.035 52.073 52.037 0.003 0.000 0.779 299 A CB 0.261 19.260 19.000 -0.002 0.000 1.036 299 A HN 0.739 nan 8.150 nan 0.000 0.506 300 V N 2.255 122.173 119.914 0.006 0.000 2.735 300 V HA 0.419 4.547 4.120 0.013 0.000 0.310 300 V C -2.227 173.876 176.094 0.014 0.000 1.061 300 V CA -1.441 60.865 62.300 0.010 0.000 0.913 300 V CB 1.892 33.721 31.823 0.010 0.000 1.005 300 V HN 0.908 nan 8.190 nan 0.000 0.428 301 P HA 0.135 nan 4.420 nan 0.000 0.262 301 P C 0.782 178.093 177.300 0.018 0.000 1.182 301 P CA 1.460 64.574 63.100 0.024 0.000 0.761 301 P CB 0.706 32.423 31.700 0.028 0.000 0.795 302 G N 2.291 111.101 108.800 0.017 0.000 2.278 302 G HA2 -0.158 3.810 3.960 0.013 0.000 0.210 302 G HA3 -0.158 3.810 3.960 0.013 0.000 0.210 302 G C -0.161 174.746 174.900 0.011 0.000 1.000 302 G CA -0.325 44.783 45.100 0.013 0.000 0.635 302 G HN 0.526 nan 8.290 nan 0.000 0.495 303 D N 2.959 123.366 120.400 0.012 0.000 2.372 303 D HA 0.465 5.113 4.640 0.013 0.000 0.243 303 D C -1.565 174.743 176.300 0.015 0.000 1.121 303 D CA -0.744 53.262 54.000 0.010 0.000 0.898 303 D CB 1.026 41.833 40.800 0.012 0.000 1.202 303 D HN 0.256 nan 8.370 nan 0.000 0.428 304 P HA 0.104 nan 4.420 nan 0.000 0.267 304 P C -0.027 177.290 177.300 0.029 0.000 1.209 304 P CA -0.099 63.011 63.100 0.016 0.000 0.763 304 P CB 0.470 32.174 31.700 0.008 0.000 0.816 305 I N 3.901 124.490 120.570 0.032 0.000 2.574 305 I HA -0.007 4.171 4.170 0.013 0.000 0.291 305 I C 0.561 176.709 176.117 0.052 0.000 1.131 305 I CA 0.086 61.411 61.300 0.041 0.000 1.352 305 I CB 0.170 38.192 38.000 0.035 0.000 1.431 305 I HN 0.074 nan 8.210 nan 0.000 0.543 306 V N 6.589 126.550 119.914 0.079 0.000 2.539 306 V HA 0.116 4.244 4.120 0.013 0.000 0.292 306 V C 0.474 176.643 176.094 0.126 0.000 1.045 306 V CA -0.767 61.599 62.300 0.110 0.000 0.945 306 V CB 1.734 33.651 31.823 0.157 0.000 0.993 306 V HN 0.700 nan 8.190 nan 0.000 0.464 307 E N 3.406 123.671 120.200 0.108 0.000 2.417 307 E HA 0.344 4.701 4.350 0.013 0.000 0.261 307 E C 0.243 176.891 176.600 0.080 0.000 1.000 307 E CA -0.182 56.262 56.400 0.073 0.000 0.919 307 E CB 0.828 30.562 29.700 0.057 0.000 0.955 307 E HN 0.863 nan 8.360 nan 0.000 0.455 308 A N 5.297 128.102 122.820 -0.026 0.000 2.406 308 A HA 0.367 4.695 4.320 0.013 0.000 0.243 308 A C -2.230 175.185 177.584 -0.282 0.000 1.082 308 A CA -1.161 50.756 52.037 -0.201 0.000 0.786 308 A CB 0.009 18.890 19.000 -0.199 0.000 1.029 308 A HN 0.627 nan 8.150 nan 0.000 0.495 309 P HA 0.375 nan 4.420 nan 0.000 0.277 309 P C -0.968 176.159 177.300 -0.289 0.000 1.271 309 P CA -0.391 62.436 63.100 -0.454 0.000 0.795 309 P CB 0.601 31.816 31.700 -0.808 0.000 1.101 310 V N 1.373 121.169 119.914 -0.196 0.000 2.284 310 V HA 0.101 4.229 4.120 0.013 0.000 0.274 310 V C 0.227 176.237 176.094 -0.141 0.000 1.023 310 V CA -0.805 61.407 62.300 -0.145 0.000 0.808 310 V CB 1.259 33.027 31.823 -0.092 0.000 1.035 310 V HN 0.353 nan 8.190 nan 0.000 0.445 311 V N 9.734 129.550 119.914 -0.163 0.000 2.555 311 V HA 0.090 4.217 4.120 0.013 0.000 0.299 311 V C -0.986 175.049 176.094 -0.098 0.000 1.012 311 V CA -0.628 61.589 62.300 -0.138 0.000 1.180 311 V CB 0.847 32.586 31.823 -0.140 0.000 0.887 311 V HN 0.788 nan 8.190 nan 0.000 0.476 312 P HA 0.082 nan 4.420 nan 0.000 0.272 312 P C 0.186 177.452 177.300 -0.056 0.000 1.248 312 P CA -0.318 62.748 63.100 -0.056 0.000 0.799 312 P CB 0.303 31.980 31.700 -0.040 0.000 0.997 313 R N 0.000 120.473 120.500 -0.045 0.000 2.786 313 R HA 0.000 4.348 4.340 0.013 0.000 0.208 313 R CA 0.000 56.074 56.100 -0.044 0.000 0.921 313 R CB 0.000 30.276 30.300 -0.040 0.000 0.687 313 R HN 0.000 nan 8.270 nan 0.000 0.535