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 1ev7_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 SXXXXQHGQA RVNELFRRVH DATA SEQUENCE GRLIGRAVIA TVAQQDDFMK RVRGSGGARS ILRPEGIIIL GHQDXXXKVA DATA SEQUENCE NDLGLPVPRK GQVVAARVVP ADEGDQRQTA EIQGRRWAVA VPGDPIVEAP DATA SEQUENCE VV 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 0.000 176.592 176.600 -0.013 0.000 1.382 10 E CA 0.000 56.397 56.400 -0.005 0.000 0.976 10 E CB 0.000 29.694 29.700 -0.009 0.000 0.812 11 P HA 0.114 nan 4.420 nan 0.000 0.249 11 P C 0.192 177.472 177.300 -0.032 0.000 1.686 11 P CA 0.246 63.334 63.100 -0.020 0.000 0.873 11 P CB 0.108 31.799 31.700 -0.016 0.000 1.828 12 D N -0.141 120.239 120.400 -0.034 0.000 2.433 12 D HA -0.065 4.575 4.640 -0.000 0.000 0.211 12 D C 0.989 177.267 176.300 -0.038 0.000 1.114 12 D CA -0.149 53.825 54.000 -0.043 0.000 0.837 12 D CB 0.360 41.132 40.800 -0.046 0.000 0.984 12 D HN 0.088 nan 8.370 nan 0.000 0.505 13 D N 1.337 121.720 120.400 -0.030 0.000 2.084 13 D HA -0.174 4.466 4.640 -0.000 0.000 0.194 13 D C 0.727 177.011 176.300 -0.026 0.000 0.990 13 D CA 1.250 55.234 54.000 -0.026 0.000 0.826 13 D CB 0.385 41.173 40.800 -0.020 0.000 0.971 13 D HN 0.191 nan 8.370 nan 0.000 0.453 14 D N 0.424 120.810 120.400 -0.024 0.000 2.183 14 D HA -0.034 4.606 4.640 -0.000 0.000 0.205 14 D C 2.045 178.325 176.300 -0.032 0.000 0.962 14 D CA 0.108 54.095 54.000 -0.022 0.000 0.849 14 D CB -0.356 40.437 40.800 -0.012 0.000 0.978 14 D HN 0.171 nan 8.370 nan 0.000 0.488 15 L N 0.499 121.698 121.223 -0.039 0.000 2.261 15 L HA -0.188 4.152 4.340 -0.000 0.000 0.216 15 L C 1.940 178.776 176.870 -0.056 0.000 1.114 15 L CA 1.296 56.105 54.840 -0.051 0.000 0.777 15 L CB 0.130 42.154 42.059 -0.059 0.000 0.910 15 L HN -0.060 nan 8.230 nan 0.000 0.440 16 E N -0.174 119.995 120.200 -0.052 0.000 2.140 16 E HA -0.159 4.191 4.350 -0.000 0.000 0.191 16 E C 2.182 178.750 176.600 -0.053 0.000 0.973 16 E CA 0.728 57.092 56.400 -0.060 0.000 0.829 16 E CB 0.074 29.740 29.700 -0.057 0.000 0.781 16 E HN 0.305 nan 8.360 nan 0.000 0.466 17 R N -0.393 120.084 120.500 -0.039 0.000 2.062 17 R HA -0.050 4.290 4.340 -0.000 0.000 0.231 17 R C 2.157 178.442 176.300 -0.025 0.000 1.136 17 R CA 1.576 57.659 56.100 -0.028 0.000 0.948 17 R CB -0.452 29.837 30.300 -0.019 0.000 0.845 17 R HN 0.092 nan 8.270 nan 0.000 0.430 18 V N 1.515 121.409 119.914 -0.033 0.000 2.282 18 V HA -0.317 3.803 4.120 -0.000 0.000 0.249 18 V C 2.543 178.617 176.094 -0.034 0.000 1.057 18 V CA 2.322 64.596 62.300 -0.043 0.000 1.032 18 V CB -0.750 31.034 31.823 -0.065 0.000 0.645 18 V HN 0.443 nan 8.190 nan 0.000 0.447 19 R N 0.493 120.971 120.500 -0.036 0.000 2.103 19 R HA -0.226 4.114 4.340 -0.000 0.000 0.242 19 R C 2.220 178.550 176.300 0.050 0.000 1.142 19 R CA 1.946 58.039 56.100 -0.012 0.000 0.960 19 R CB -0.457 29.811 30.300 -0.052 0.000 0.858 19 R HN 0.492 nan 8.270 nan 0.000 0.439 20 A N -0.063 122.752 122.820 -0.008 0.000 1.930 20 A HA -0.096 4.224 4.320 -0.000 0.000 0.217 20 A C 2.141 179.764 177.584 0.065 0.000 1.175 20 A CA 1.844 53.879 52.037 -0.002 0.000 0.627 20 A CB -0.676 18.306 19.000 -0.030 0.000 0.815 20 A HN 0.490 nan 8.150 nan 0.000 0.443 21 T N 0.677 115.260 114.554 0.048 0.000 2.737 21 T HA -0.089 4.261 4.350 -0.000 0.000 0.265 21 T C 1.842 176.587 174.700 0.074 0.000 1.038 21 T CA 1.448 63.582 62.100 0.057 0.000 1.144 21 T CB -0.444 68.447 68.868 0.039 0.000 0.866 21 T HN 0.370 nan 8.240 nan 0.000 0.434 22 L N -0.388 120.871 121.223 0.059 0.000 1.971 22 L HA -0.168 4.172 4.340 -0.000 0.000 0.215 22 L C 2.465 179.434 176.870 0.166 0.000 1.072 22 L CA 1.774 56.640 54.840 0.043 0.000 0.758 22 L CB -0.799 41.245 42.059 -0.025 0.000 0.889 22 L HN 0.253 nan 8.230 nan 0.000 0.433 23 Y N -0.572 119.772 120.300 0.073 0.000 2.384 23 Y HA -0.264 4.286 4.550 -0.000 0.000 0.289 23 Y C 2.998 178.988 175.900 0.152 0.000 1.152 23 Y CA 1.588 59.801 58.100 0.189 0.000 1.258 23 Y CB -0.411 38.082 38.460 0.056 0.000 0.979 23 Y HN 0.182 nan 8.280 nan 0.000 0.549 24 S N -0.454 115.384 115.700 0.229 0.000 2.362 24 S HA -0.088 4.382 4.470 -0.000 0.000 0.221 24 S C 1.904 176.569 174.600 0.108 0.000 1.032 24 S CA 0.922 59.209 58.200 0.145 0.000 0.973 24 S CB -0.344 62.916 63.200 0.099 0.000 0.849 24 S HN 0.436 nan 8.310 nan 0.000 0.465 25 L N 0.262 121.523 121.223 0.064 0.000 2.179 25 L HA 0.193 4.533 4.340 -0.000 0.000 0.208 25 L C 0.346 177.234 176.870 0.029 0.000 1.096 25 L CA 0.843 55.692 54.840 0.015 0.000 0.779 25 L CB -0.095 41.892 42.059 -0.120 0.000 0.922 25 L HN 0.290 nan 8.230 nan 0.000 0.443 26 D N -0.744 119.679 120.400 0.038 0.000 2.405 26 D HA 0.138 4.778 4.640 -0.000 0.000 0.264 26 D C -1.773 174.659 176.300 0.220 0.000 1.240 26 D CA -1.746 52.290 54.000 0.060 0.000 0.893 26 D CB 1.154 41.919 40.800 -0.059 0.000 1.198 26 D HN -0.160 nan 8.370 nan 0.000 0.514 27 P HA -0.055 nan 4.420 nan 0.000 0.220 27 P C 0.141 177.643 177.300 0.338 0.000 1.148 27 P CA 0.999 64.301 63.100 0.336 0.000 0.803 27 P CB 0.662 32.499 31.700 0.229 0.000 0.782 28 D N -2.156 118.261 120.400 0.027 0.000 2.474 28 D HA 0.167 4.807 4.640 -0.000 0.000 0.213 28 D C 1.398 177.326 176.300 -0.619 0.000 1.120 28 D CA 0.714 54.677 54.000 -0.062 0.000 0.836 28 D CB 0.690 41.498 40.800 0.015 0.000 1.019 28 D HN 0.166 nan 8.370 nan 0.000 0.507 29 G N 1.868 109.886 108.800 -1.304 0.000 2.157 29 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.239 29 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.239 29 G C 0.736 175.236 174.900 -0.666 0.000 0.982 29 G CA 0.436 44.534 45.100 -1.669 0.000 0.650 29 G HN 0.198 nan 8.290 nan 0.000 0.527 30 D N 0.433 120.596 120.400 -0.394 0.000 2.084 30 D HA -0.076 4.564 4.640 -0.000 0.000 0.194 30 D C 2.502 178.649 176.300 -0.254 0.000 0.990 30 D CA 1.262 55.122 54.000 -0.232 0.000 0.826 30 D CB -0.154 40.569 40.800 -0.128 0.000 0.971 30 D HN 0.529 nan 8.370 nan 0.000 0.453 31 R N 0.375 120.765 120.500 -0.183 0.000 2.091 31 R HA -0.093 4.247 4.340 -0.000 0.000 0.238 31 R C 2.459 178.648 176.300 -0.185 0.000 1.136 31 R CA 1.495 57.529 56.100 -0.110 0.000 0.959 31 R CB -0.496 29.891 30.300 0.146 0.000 0.856 31 R HN 0.166 nan 8.270 nan 0.000 0.437 32 T N 0.799 115.223 114.554 -0.217 0.000 2.701 32 T HA -0.102 4.248 4.350 -0.000 0.000 0.263 32 T C 1.984 176.293 174.700 -0.651 0.000 1.040 32 T CA 1.335 63.238 62.100 -0.327 0.000 1.147 32 T CB -0.297 68.342 68.868 -0.383 0.000 0.865 32 T HN 0.383 nan 8.240 nan 0.000 0.426 33 A N 1.510 123.778 122.820 -0.919 0.000 1.917 33 A HA 0.005 4.325 4.320 -0.000 0.000 0.219 33 A C 2.610 179.873 177.584 -0.536 0.000 1.182 33 A CA 2.095 53.531 52.037 -1.001 0.000 0.633 33 A CB -1.468 17.132 19.000 -0.667 0.000 0.819 33 A HN 0.522 nan 8.150 nan 0.000 0.448 34 G N -0.695 107.879 108.800 -0.377 0.000 2.421 34 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.216 34 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.216 34 G C 1.517 176.252 174.900 -0.275 0.000 1.171 34 G CA 1.230 46.167 45.100 -0.272 0.000 0.775 34 G HN 0.342 nan 8.290 nan 0.000 0.543 35 V N 1.019 120.749 119.914 -0.306 0.000 2.392 35 V HA -0.151 3.969 4.120 -0.000 0.000 0.249 35 V C 2.920 178.845 176.094 -0.281 0.000 1.059 35 V CA 1.472 63.603 62.300 -0.281 0.000 1.051 35 V CB -0.393 31.258 31.823 -0.287 0.000 0.658 35 V HN 0.350 nan 8.190 nan 0.000 0.455 36 L N -0.428 120.593 121.223 -0.336 0.000 2.056 36 L HA -0.174 4.166 4.340 -0.000 0.000 0.207 36 L C 2.731 179.448 176.870 -0.255 0.000 1.078 36 L CA 1.833 56.479 54.840 -0.323 0.000 0.749 36 L CB -0.607 41.225 42.059 -0.377 0.000 0.901 36 L HN 0.288 nan 8.230 nan 0.000 0.433 37 R N 0.649 121.009 120.500 -0.234 0.000 2.066 37 R HA -0.159 4.181 4.340 -0.000 0.000 0.232 37 R C 1.831 178.046 176.300 -0.143 0.000 1.131 37 R CA 1.788 57.797 56.100 -0.151 0.000 0.955 37 R CB -0.452 29.770 30.300 -0.130 0.000 0.851 37 R HN 0.242 nan 8.270 nan 0.000 0.432 38 D N -0.707 119.595 120.400 -0.164 0.000 2.144 38 D HA -0.109 4.531 4.640 -0.000 0.000 0.199 38 D C 1.630 177.835 176.300 -0.160 0.000 0.984 38 D CA 1.824 55.738 54.000 -0.145 0.000 0.834 38 D CB -0.372 40.337 40.800 -0.151 0.000 0.955 38 D HN 0.293 nan 8.370 nan 0.000 0.465 39 T N 0.922 115.356 114.554 -0.200 0.000 2.821 39 T HA -0.024 4.326 4.350 -0.000 0.000 0.267 39 T C 2.188 176.732 174.700 -0.260 0.000 1.046 39 T CA 0.399 62.368 62.100 -0.219 0.000 1.139 39 T CB -0.139 68.571 68.868 -0.264 0.000 0.871 39 T HN 0.114 nan 8.240 nan 0.000 0.454 40 L N 0.779 121.828 121.223 -0.291 0.000 2.093 40 L HA -0.101 4.239 4.340 -0.000 0.000 0.208 40 L C 2.399 178.882 176.870 -0.645 0.000 1.085 40 L CA 1.102 55.677 54.840 -0.440 0.000 0.755 40 L CB -0.443 41.436 42.059 -0.300 0.000 0.904 40 L HN 0.157 nan 8.230 nan 0.000 0.435 41 D N -0.610 119.615 120.400 -0.292 0.000 2.144 41 D HA -0.217 4.423 4.640 -0.000 0.000 0.200 41 D C 2.079 178.333 176.300 -0.077 0.000 0.978 41 D CA 0.888 54.835 54.000 -0.088 0.000 0.833 41 D CB -0.061 40.748 40.800 0.015 0.000 0.961 41 D HN 0.342 nan 8.370 nan 0.000 0.470 42 Q N 0.221 119.950 119.800 -0.119 0.000 2.096 42 Q HA -0.124 4.216 4.340 -0.000 0.000 0.204 42 Q C 2.261 178.217 176.000 -0.074 0.000 0.982 42 Q CA 0.913 56.671 55.803 -0.075 0.000 0.850 42 Q CB -0.061 28.622 28.738 -0.092 0.000 0.901 42 Q HN 0.285 nan 8.270 nan 0.000 0.422 43 L N -0.618 120.507 121.223 -0.163 0.000 2.093 43 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 43 L C 2.172 179.026 176.870 -0.028 0.000 1.085 43 L CA 1.117 55.881 54.840 -0.127 0.000 0.755 43 L CB -0.511 41.428 42.059 -0.201 0.000 0.904 43 L HN 0.363 nan 8.230 nan 0.000 0.435 44 Y N -0.491 119.804 120.300 -0.008 0.000 2.181 44 Y HA -0.262 4.287 4.550 -0.000 0.000 0.288 44 Y C 1.075 176.972 175.900 -0.005 0.000 1.146 44 Y CA 0.383 58.473 58.100 -0.017 0.000 1.164 44 Y CB -0.046 38.426 38.460 0.020 0.000 0.982 44 Y HN 0.205 nan 8.280 nan 0.000 0.515 45 D N 0.095 120.597 120.400 0.169 0.000 2.737 45 D HA -0.152 4.488 4.640 -0.000 0.000 0.238 45 D C 1.011 177.383 176.300 0.119 0.000 1.157 45 D CA 0.559 54.626 54.000 0.111 0.000 0.694 45 D CB -1.089 39.756 40.800 0.074 0.000 1.021 45 D HN 0.498 nan 8.370 nan 0.000 0.420 46 G N 0.556 109.451 108.800 0.159 0.000 2.440 46 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.218 46 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.218 46 G C 1.196 176.163 174.900 0.111 0.000 1.154 46 G CA 1.306 46.491 45.100 0.141 0.000 0.767 46 G HN 0.567 nan 8.290 nan 0.000 0.552 47 Q N -0.069 119.807 119.800 0.126 0.000 2.133 47 Q HA -0.174 4.165 4.340 -0.000 0.000 0.208 47 Q C 2.575 178.608 176.000 0.055 0.000 0.991 47 Q CA 1.647 57.517 55.803 0.111 0.000 0.867 47 Q CB -0.079 28.738 28.738 0.131 0.000 0.911 47 Q HN 0.485 nan 8.270 nan 0.000 0.417 48 R N -1.218 119.310 120.500 0.046 0.000 2.237 48 R HA 0.041 4.381 4.340 -0.000 0.000 0.195 48 R C 1.768 178.073 176.300 0.009 0.000 0.956 48 R CA 1.311 57.423 56.100 0.021 0.000 1.029 48 R CB 0.502 30.815 30.300 0.021 0.000 0.972 48 R HN 0.367 nan 8.270 nan 0.000 0.493 49 T N -4.183 110.380 114.554 0.015 0.000 3.040 49 T HA 0.208 4.558 4.350 -0.000 0.000 0.266 49 T C 1.356 176.028 174.700 -0.046 0.000 1.005 49 T CA 0.481 62.572 62.100 -0.015 0.000 0.906 49 T CB 1.121 69.983 68.868 -0.010 0.000 1.082 49 T HN 0.271 nan 8.240 nan 0.000 0.531 50 G N 2.271 111.059 108.800 -0.020 0.000 2.196 50 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.268 50 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.268 50 G C 0.257 175.163 174.900 0.010 0.000 0.975 50 G CA 0.338 45.413 45.100 -0.041 0.000 0.648 50 G HN 0.726 nan 8.290 nan 0.000 0.538 51 R N -0.935 119.537 120.500 -0.047 0.000 2.594 51 R HA 0.422 4.762 4.340 -0.000 0.000 0.272 51 R C 0.992 177.211 176.300 -0.136 0.000 1.074 51 R CA 0.447 56.433 56.100 -0.191 0.000 1.105 51 R CB 0.223 30.387 30.300 -0.227 0.000 1.008 51 R HN 0.682 nan 8.270 nan 0.000 0.472 52 W N 1.426 122.493 121.300 -0.388 0.000 2.079 52 W HA 0.217 4.877 4.660 0.000 0.000 0.285 52 W C -0.813 175.158 176.519 -0.913 0.000 0.891 52 W CA -0.543 56.433 57.345 -0.615 0.000 1.308 52 W CB 0.196 29.513 29.460 -0.238 0.000 1.047 52 W HN 0.456 nan 8.180 nan 0.000 0.522 53 N N -0.018 118.004 118.700 -1.129 0.000 2.329 53 N HA 0.123 4.863 4.740 -0.000 0.000 0.282 53 N C -0.034 175.361 175.510 -0.190 0.000 1.198 53 N CA -0.594 52.101 53.050 -0.592 0.000 0.790 53 N CB 1.094 39.306 38.487 -0.459 0.000 1.579 53 N HN -0.103 nan 8.380 nan 0.000 0.475 54 F N 1.487 121.449 119.950 0.020 0.000 2.111 54 F HA -0.254 4.273 4.527 -0.000 0.000 0.300 54 F C 1.517 177.298 175.800 -0.032 0.000 1.088 54 F CA 1.981 60.034 58.000 0.089 0.000 1.243 54 F CB -0.063 38.984 39.000 0.078 0.000 0.996 54 F HN 0.544 nan 8.300 nan 0.000 0.483 55 D N -0.499 119.890 120.400 -0.019 0.000 2.350 55 D HA -0.139 4.501 4.640 -0.000 0.000 0.216 55 D C 1.823 177.968 176.300 -0.258 0.000 0.968 55 D CA 0.929 54.849 54.000 -0.134 0.000 0.894 55 D CB -0.170 40.605 40.800 -0.042 0.000 0.909 55 D HN 0.587 nan 8.370 nan 0.000 0.520 56 Q N -0.075 119.526 119.800 -0.332 0.000 2.408 56 Q HA 0.143 4.483 4.340 -0.000 0.000 0.205 56 Q C 0.705 176.474 176.000 -0.385 0.000 0.919 56 Q CA -0.028 55.551 55.803 -0.373 0.000 0.932 56 Q CB 0.710 29.163 28.738 -0.475 0.000 1.058 56 Q HN 0.242 nan 8.270 nan 0.000 0.517 57 L N 1.527 122.537 121.223 -0.355 0.000 2.461 57 L HA 0.058 4.398 4.340 -0.000 0.000 0.272 57 L C 0.222 176.883 176.870 -0.349 0.000 1.197 57 L CA -0.197 54.440 54.840 -0.338 0.000 0.836 57 L CB 0.242 42.100 42.059 -0.335 0.000 1.105 57 L HN 0.212 nan 8.230 nan 0.000 0.477 58 H N 1.086 120.068 119.070 -0.148 0.000 2.671 58 H HA 0.029 4.585 4.556 -0.000 0.000 0.372 58 H C 0.755 175.998 175.328 -0.141 0.000 1.227 58 H CA -0.124 55.852 56.048 -0.121 0.000 1.426 58 H CB 0.811 30.526 29.762 -0.077 0.000 1.480 58 H HN 0.476 nan 8.280 nan 0.000 0.611 59 K N 0.339 120.753 120.400 0.023 0.000 2.032 59 K HA -0.195 4.124 4.320 -0.000 0.000 0.209 59 K C 1.796 178.354 176.600 -0.069 0.000 1.048 59 K CA 1.975 58.233 56.287 -0.047 0.000 0.927 59 K CB -0.295 32.185 32.500 -0.033 0.000 0.712 59 K HN 0.842 nan 8.250 nan 0.000 0.441 60 T N -1.220 113.317 114.554 -0.028 0.000 2.849 60 T HA -0.136 4.214 4.350 -0.000 0.000 0.270 60 T C 1.492 176.186 174.700 -0.011 0.000 1.066 60 T CA 1.503 63.582 62.100 -0.036 0.000 1.130 60 T CB -0.245 68.668 68.868 0.076 0.000 0.864 60 T HN 0.409 nan 8.240 nan 0.000 0.481 61 E N 1.036 121.241 120.200 0.009 0.000 2.216 61 E HA -0.014 4.336 4.350 -0.000 0.000 0.192 61 E C 2.348 178.930 176.600 -0.030 0.000 0.988 61 E CA 0.698 57.101 56.400 0.006 0.000 0.834 61 E CB 0.025 29.726 29.700 0.003 0.000 0.772 61 E HN 0.598 nan 8.360 nan 0.000 0.479 62 K N 0.237 120.581 120.400 -0.095 0.000 2.021 62 K HA -0.001 4.319 4.320 -0.000 0.000 0.205 62 K C 2.310 178.932 176.600 0.036 0.000 1.047 62 K CA 1.316 57.579 56.287 -0.040 0.000 0.943 62 K CB -0.262 32.152 32.500 -0.143 0.000 0.725 62 K HN -0.029 nan 8.250 nan 0.000 0.439 63 T N 1.106 115.603 114.554 -0.095 0.000 2.635 63 T HA -0.138 4.212 4.350 -0.000 0.000 0.267 63 T C 1.331 175.936 174.700 -0.159 0.000 1.040 63 T CA 1.354 63.336 62.100 -0.196 0.000 1.156 63 T CB -0.257 68.331 68.868 -0.466 0.000 0.863 63 T HN 0.267 nan 8.240 nan 0.000 0.430 64 H N 0.076 119.189 119.070 0.071 0.000 2.538 64 H HA 0.354 4.910 4.556 -0.000 0.000 0.286 64 H C 1.757 177.126 175.328 0.068 0.000 1.035 64 H CA -0.168 55.918 56.048 0.065 0.000 1.169 64 H CB -0.505 29.277 29.762 0.034 0.000 1.417 64 H HN 0.368 nan 8.280 nan 0.000 0.567 65 M N 0.426 120.126 119.600 0.166 0.000 2.108 65 M HA -0.104 4.376 4.480 -0.000 0.000 0.261 65 M C 2.201 178.565 176.300 0.107 0.000 1.066 65 M CA 1.922 57.296 55.300 0.123 0.000 1.107 65 M CB -0.170 32.546 32.600 0.194 0.000 1.356 65 M HN 0.280 nan 8.290 nan 0.000 0.406 66 G N -0.143 108.824 108.800 0.277 0.000 2.459 66 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.217 66 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.217 66 G C 1.422 176.426 174.900 0.173 0.000 1.183 66 G CA 1.727 47.036 45.100 0.348 0.000 0.776 66 G HN 0.624 nan 8.290 nan 0.000 0.552 67 T N -0.315 114.333 114.554 0.156 0.000 2.849 67 T HA -0.075 4.275 4.350 -0.000 0.000 0.270 67 T C 2.233 176.965 174.700 0.054 0.000 1.066 67 T CA 1.282 63.440 62.100 0.096 0.000 1.130 67 T CB -0.174 68.744 68.868 0.083 0.000 0.864 67 T HN 0.097 nan 8.240 nan 0.000 0.481 68 L N 0.830 122.071 121.223 0.031 0.000 2.156 68 L HA 0.217 4.557 4.340 -0.000 0.000 0.208 68 L C 2.497 179.333 176.870 -0.057 0.000 1.095 68 L CA 0.989 55.819 54.840 -0.016 0.000 0.770 68 L CB -0.503 41.535 42.059 -0.035 0.000 0.914 68 L HN 0.145 nan 8.230 nan 0.000 0.439 69 V N -0.502 119.349 119.914 -0.105 0.000 2.453 69 V HA -0.212 3.908 4.120 -0.000 0.000 0.247 69 V C 2.396 178.504 176.094 0.023 0.000 1.048 69 V CA 1.645 63.854 62.300 -0.151 0.000 1.049 69 V CB -0.401 31.203 31.823 -0.365 0.000 0.672 69 V HN 0.470 nan 8.190 nan 0.000 0.457 70 E N -0.042 120.207 120.200 0.082 0.000 2.077 70 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 70 E C 2.188 178.914 176.600 0.210 0.000 0.989 70 E CA 1.518 58.009 56.400 0.152 0.000 0.800 70 E CB -0.149 29.585 29.700 0.057 0.000 0.746 70 E HN 0.535 nan 8.360 nan 0.000 0.452 71 I N 1.373 122.021 120.570 0.131 0.000 2.163 71 I HA -0.256 3.914 4.170 -0.000 0.000 0.240 71 I C 2.053 178.241 176.117 0.118 0.000 1.081 71 I CA 0.760 62.149 61.300 0.148 0.000 1.353 71 I CB -0.255 37.785 38.000 0.066 0.000 1.054 71 I HN 0.105 nan 8.210 nan 0.000 0.407 72 N N 0.915 119.631 118.700 0.026 0.000 2.120 72 N HA -0.138 4.602 4.740 -0.000 0.000 0.188 72 N C 1.924 177.381 175.510 -0.088 0.000 1.024 72 N CA 1.257 54.275 53.050 -0.055 0.000 0.852 72 N CB -0.375 38.045 38.487 -0.111 0.000 1.003 72 N HN 0.322 nan 8.380 nan 0.000 0.424 73 L N -0.306 120.915 121.223 -0.004 0.000 2.191 73 L HA -0.149 4.191 4.340 -0.000 0.000 0.212 73 L C 2.192 179.020 176.870 -0.071 0.000 1.103 73 L CA 0.946 55.773 54.840 -0.021 0.000 0.769 73 L CB -0.408 41.794 42.059 0.239 0.000 0.908 73 L HN 0.367 nan 8.230 nan 0.000 0.438 74 H N -0.121 118.941 119.070 -0.013 0.000 2.395 74 H HA -0.055 4.501 4.556 -0.000 0.000 0.299 74 H C 2.332 177.547 175.328 -0.188 0.000 1.070 74 H CA 0.761 56.781 56.048 -0.048 0.000 1.356 74 H CB 0.386 30.289 29.762 0.235 0.000 1.401 74 H HN 0.203 nan 8.280 nan 0.000 0.524 75 R N 0.002 120.464 120.500 -0.064 0.000 2.153 75 R HA -0.099 4.241 4.340 -0.000 0.000 0.218 75 R C 2.110 178.243 176.300 -0.278 0.000 1.072 75 R CA 1.063 57.066 56.100 -0.162 0.000 0.990 75 R CB 0.108 30.332 30.300 -0.127 0.000 0.889 75 R HN 0.288 nan 8.270 nan 0.000 0.452 76 E N 0.656 120.599 120.200 -0.429 0.000 2.016 76 E HA -0.107 4.243 4.350 -0.000 0.000 0.190 76 E C 0.925 177.066 176.600 -0.765 0.000 0.985 76 E CA 1.487 57.469 56.400 -0.696 0.000 0.802 76 E CB -0.064 28.990 29.700 -1.077 0.000 0.762 76 E HN 0.304 nan 8.360 nan 0.000 0.448 77 F N 0.214 119.861 119.950 -0.505 0.000 2.695 77 F HA 0.291 4.818 4.527 -0.000 0.000 0.303 77 F C 0.316 175.705 175.800 -0.684 0.000 1.091 77 F CA -0.244 57.347 58.000 -0.682 0.000 1.300 77 F CB 0.112 38.437 39.000 -1.125 0.000 1.071 77 F HN -0.111 nan 8.300 nan 0.000 0.578 78 Q N 1.068 120.635 119.800 -0.388 0.000 2.423 78 Q HA -0.223 4.117 4.340 -0.000 0.000 0.332 78 Q C -0.452 175.513 176.000 -0.058 0.000 1.355 78 Q CA -0.138 55.542 55.803 -0.205 0.000 0.947 78 Q CB -1.390 27.268 28.738 -0.132 0.000 1.189 78 Q HN 0.298 nan 8.270 nan 0.000 0.418 79 F N -0.413 119.636 119.950 0.165 0.000 2.527 79 F HA 0.302 4.829 4.527 -0.000 0.000 0.316 79 F C 1.762 177.705 175.800 0.238 0.000 1.258 79 F CA 0.450 58.542 58.000 0.153 0.000 1.314 79 F CB 0.067 39.064 39.000 -0.005 0.000 1.200 79 F HN 0.135 nan 8.300 nan 0.000 0.577 80 G N -0.666 108.397 108.800 0.437 0.000 2.547 80 G HA2 0.345 4.305 3.960 -0.000 0.000 0.291 80 G HA3 0.345 4.305 3.960 -0.000 0.000 0.291 80 G C -1.286 173.855 174.900 0.402 0.000 1.211 80 G CA -0.779 44.507 45.100 0.310 0.000 0.950 80 G HN 0.490 nan 8.290 nan 0.000 0.504 81 D N -0.084 120.488 120.400 0.287 0.000 2.233 81 D HA 0.410 5.050 4.640 -0.000 0.000 0.240 81 D C 0.750 177.153 176.300 0.172 0.000 1.074 81 D CA -0.005 54.159 54.000 0.273 0.000 0.838 81 D CB 1.554 42.481 40.800 0.211 0.000 1.124 81 D HN 0.467 nan 8.370 nan 0.000 0.475 82 G N 0.666 109.538 108.800 0.121 0.000 2.527 82 G HA2 0.082 4.042 3.960 -0.000 0.000 0.248 82 G HA3 0.082 4.042 3.960 -0.000 0.000 0.248 82 G C 0.499 175.451 174.900 0.086 0.000 1.231 82 G CA -0.481 44.664 45.100 0.076 0.000 0.838 82 G HN 0.453 nan 8.290 nan 0.000 0.570 83 F N 0.266 120.208 119.950 -0.013 0.000 2.128 83 F HA 0.067 4.594 4.527 -0.000 0.000 0.295 83 F C 2.153 177.936 175.800 -0.030 0.000 1.100 83 F CA 2.005 60.003 58.000 -0.004 0.000 1.260 83 F CB 0.381 39.389 39.000 0.014 0.000 1.009 83 F HN 0.552 nan 8.300 nan 0.000 0.476 84 E N -0.372 119.871 120.200 0.071 0.000 2.490 84 E HA 0.118 4.468 4.350 -0.000 0.000 0.209 84 E C 0.196 176.686 176.600 -0.184 0.000 0.971 84 E CA 0.349 56.706 56.400 -0.071 0.000 0.988 84 E CB 0.262 30.073 29.700 0.185 0.000 1.029 84 E HN 0.413 nan 8.360 nan 0.000 0.496 85 T N -2.527 111.903 114.554 -0.207 0.000 2.927 85 T HA 0.265 4.615 4.350 -0.000 0.000 0.286 85 T C 0.445 175.017 174.700 -0.214 0.000 1.040 85 T CA -0.629 61.320 62.100 -0.252 0.000 1.010 85 T CB 1.525 70.204 68.868 -0.315 0.000 1.177 85 T HN -0.264 nan 8.240 nan 0.000 0.546 86 D N -0.051 120.152 120.400 -0.329 0.000 2.088 86 D HA 0.073 4.713 4.640 -0.000 0.000 0.191 86 D C 0.294 176.381 176.300 -0.355 0.000 0.992 86 D CA 1.776 55.489 54.000 -0.479 0.000 0.831 86 D CB -0.270 39.953 40.800 -0.963 0.000 0.973 86 D HN 0.660 nan 8.370 nan 0.000 0.447 87 Y N -0.980 119.219 120.300 -0.167 0.000 2.618 87 Y HA 0.471 5.021 4.550 -0.000 0.000 0.326 87 Y C 0.560 176.415 175.900 -0.074 0.000 1.168 87 Y CA -1.086 56.932 58.100 -0.136 0.000 1.269 87 Y CB 1.060 39.334 38.460 -0.310 0.000 1.388 87 Y HN -0.289 nan 8.280 nan 0.000 0.528 88 E N 1.914 122.221 120.200 0.177 0.000 2.528 88 E HA 0.295 4.645 4.350 -0.000 0.000 0.277 88 E C -1.988 174.651 176.600 0.064 0.000 0.980 88 E CA -0.127 56.335 56.400 0.102 0.000 0.796 88 E CB 0.691 30.472 29.700 0.136 0.000 1.427 88 E HN 0.668 nan 8.360 nan 0.000 0.394 89 I N 2.545 123.096 120.570 -0.033 0.000 2.362 89 I HA 0.417 4.587 4.170 -0.000 0.000 0.289 89 I C 0.543 176.654 176.117 -0.010 0.000 0.994 89 I CA -0.595 60.666 61.300 -0.065 0.000 1.158 89 I CB 1.695 39.532 38.000 -0.271 0.000 1.315 89 I HN 0.693 nan 8.210 nan 0.000 0.451 90 A N 4.887 127.726 122.820 0.032 0.000 2.519 90 A HA -0.087 4.233 4.320 -0.000 0.000 0.297 90 A C 1.394 178.993 177.584 0.025 0.000 1.472 90 A CA 0.788 52.843 52.037 0.030 0.000 0.739 90 A CB -1.842 17.168 19.000 0.016 0.000 1.096 90 A HN 1.800 nan 8.150 nan 0.000 0.414 91 G N -2.919 105.903 108.800 0.038 0.000 2.186 91 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.266 91 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.266 91 G C 0.439 175.359 174.900 0.034 0.000 0.982 91 G CA 0.930 46.052 45.100 0.036 0.000 0.670 91 G HN 1.950 nan 8.290 nan 0.000 0.533 92 V N 0.631 120.561 119.914 0.027 0.000 2.667 92 V HA 0.497 4.617 4.120 -0.000 0.000 0.308 92 V C 0.116 176.232 176.094 0.037 0.000 1.048 92 V CA -1.122 61.196 62.300 0.030 0.000 0.928 92 V CB 1.942 33.771 31.823 0.010 0.000 1.004 92 V HN 0.236 nan 8.190 nan 0.000 0.444 93 Q N 2.760 122.601 119.800 0.069 0.000 2.324 93 Q HA 0.325 4.665 4.340 -0.000 0.000 0.257 93 Q C -0.766 175.235 176.000 0.001 0.000 1.080 93 Q CA 0.018 55.849 55.803 0.046 0.000 0.907 93 Q CB 1.205 30.010 28.738 0.111 0.000 1.274 93 Q HN 0.522 nan 8.270 nan 0.000 0.434 94 V N 3.221 123.109 119.914 -0.045 0.000 2.349 94 V HA 0.171 4.291 4.120 -0.000 0.000 0.284 94 V C 0.160 176.160 176.094 -0.156 0.000 1.014 94 V CA -0.921 61.337 62.300 -0.070 0.000 0.826 94 V CB 1.658 33.443 31.823 -0.063 0.000 1.009 94 V HN 0.547 nan 8.190 nan 0.000 0.431 95 D N 2.298 122.589 120.400 -0.182 0.000 2.433 95 D HA 0.481 5.121 4.640 -0.000 0.000 0.255 95 D C -0.567 175.576 176.300 -0.263 0.000 1.226 95 D CA -0.220 53.621 54.000 -0.264 0.000 1.015 95 D CB 1.767 42.456 40.800 -0.186 0.000 1.091 95 D HN 0.661 nan 8.370 nan 0.000 0.527 96 C N 1.262 120.395 119.300 -0.279 0.000 2.701 96 C HA 0.586 5.046 4.460 -0.000 0.000 0.336 96 C C -1.741 173.208 174.990 -0.067 0.000 1.123 96 C CA -0.679 58.243 59.018 -0.160 0.000 1.326 96 C CB 0.675 28.312 27.740 -0.172 0.000 1.833 96 C HN 0.437 nan 8.230 nan 0.000 0.473 97 K N 4.420 124.800 120.400 -0.033 0.000 2.482 97 K HA 0.526 4.845 4.320 -0.000 0.000 0.251 97 K C -1.327 175.433 176.600 0.267 0.000 0.936 97 K CA -0.207 56.129 56.287 0.083 0.000 0.791 97 K CB 2.211 34.714 32.500 0.004 0.000 1.213 97 K HN 0.686 nan 8.250 nan 0.000 0.428 98 F N 0.633 120.774 119.950 0.318 0.000 2.556 98 F HA 0.667 5.194 4.527 -0.000 0.000 0.327 98 F C -0.398 175.671 175.800 0.449 0.000 1.059 98 F CA -0.334 57.925 58.000 0.432 0.000 0.953 98 F CB 1.996 41.147 39.000 0.252 0.000 1.227 98 F HN 0.452 nan 8.300 nan 0.000 0.478 99 S N 4.054 119.300 115.700 -0.756 0.000 2.578 99 S HA 0.372 4.842 4.470 -0.000 0.000 0.272 99 S C -0.227 173.897 174.600 -0.794 0.000 1.145 99 S CA -0.738 57.142 58.200 -0.534 0.000 0.835 99 S CB 1.471 64.478 63.200 -0.323 0.000 1.104 99 S HN 0.783 nan 8.310 nan 0.000 0.458 100 M N 1.561 120.942 119.600 -0.364 0.000 2.441 100 M HA 0.202 4.682 4.480 -0.000 0.000 0.244 100 M C 0.111 176.452 176.300 0.068 0.000 1.122 100 M CA 0.321 55.450 55.300 -0.286 0.000 1.041 100 M CB 0.218 32.669 32.600 -0.249 0.000 1.438 100 M HN 0.430 nan 8.290 nan 0.000 0.484 101 S N 1.741 117.451 115.700 0.017 0.000 2.420 101 S HA 0.253 4.723 4.470 -0.000 0.000 0.313 101 S C -0.177 174.274 174.600 -0.247 0.000 1.079 101 S CA -0.532 57.654 58.200 -0.023 0.000 1.104 101 S CB 1.018 64.145 63.200 -0.122 0.000 0.969 101 S HN 0.239 nan 8.310 nan 0.000 0.471 102 Q N 2.162 121.667 119.800 -0.491 0.000 2.339 102 Q HA 0.274 4.614 4.340 -0.000 0.000 0.308 102 Q C 1.270 176.817 176.000 -0.755 0.000 1.097 102 Q CA 1.641 56.859 55.803 -0.975 0.000 1.007 102 Q CB -0.491 27.581 28.738 -1.111 0.000 1.051 102 Q HN 1.006 nan 8.270 nan 0.000 0.381 103 G N 2.725 110.845 108.800 -1.134 0.000 2.184 103 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.264 103 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.264 103 G C 0.674 175.208 174.900 -0.610 0.000 0.975 103 G CA 0.501 45.067 45.100 -0.889 0.000 0.642 103 G HN 1.158 nan 8.290 nan 0.000 0.536 104 A N 0.067 122.490 122.820 -0.662 0.000 2.235 104 A HA 0.365 4.685 4.320 -0.000 0.000 0.208 104 A C 1.136 178.619 177.584 -0.169 0.000 1.172 104 A CA 0.206 52.050 52.037 -0.321 0.000 0.786 104 A CB -0.391 18.460 19.000 -0.249 0.000 0.804 104 A HN 0.629 nan 8.150 nan 0.000 0.479 105 W N 0.170 121.478 121.300 0.014 0.000 2.551 105 W HA 0.020 4.680 4.660 -0.000 0.000 0.336 105 W C 0.107 176.646 176.519 0.033 0.000 1.158 105 W CA 0.305 57.668 57.345 0.029 0.000 1.258 105 W CB -0.574 28.908 29.460 0.036 0.000 1.157 105 W HN 0.219 nan 8.180 nan 0.000 0.562 106 M N 5.283 125.029 119.600 0.244 0.000 2.080 106 M HA 0.279 4.759 4.480 -0.000 0.000 0.350 106 M C -0.357 176.030 176.300 0.145 0.000 1.143 106 M CA -0.388 55.007 55.300 0.158 0.000 1.064 106 M CB 0.309 32.976 32.600 0.112 0.000 1.429 106 M HN 0.071 nan 8.290 nan 0.000 0.418 107 L N 6.400 127.702 121.223 0.131 0.000 2.265 107 L HA 0.498 4.838 4.340 -0.000 0.000 0.288 107 L C -1.963 174.953 176.870 0.077 0.000 1.058 107 L CA -1.849 53.050 54.840 0.097 0.000 0.809 107 L CB 0.280 42.395 42.059 0.094 0.000 1.179 107 L HN 0.341 nan 8.230 nan 0.000 0.429 108 P HA 0.190 nan 4.420 nan 0.000 0.276 108 P C -2.189 175.144 177.300 0.056 0.000 1.252 108 P CA -1.580 61.552 63.100 0.053 0.000 0.802 108 P CB 0.542 32.266 31.700 0.040 0.000 1.035 109 P HA -0.216 nan 4.420 nan 0.000 0.216 109 P C 1.185 178.533 177.300 0.079 0.000 1.157 109 P CA 1.958 65.094 63.100 0.060 0.000 0.880 109 P CB -0.358 31.372 31.700 0.050 0.000 0.791 110 E N -0.391 119.852 120.200 0.072 0.000 2.533 110 E HA -0.028 4.322 4.350 -0.000 0.000 0.203 110 E C 1.277 177.952 176.600 0.124 0.000 1.101 110 E CA 0.512 56.969 56.400 0.095 0.000 0.894 110 E CB -0.555 29.171 29.700 0.042 0.000 0.843 110 E HN 0.182 nan 8.360 nan 0.000 0.552 111 S N 0.384 116.155 115.700 0.119 0.000 2.497 111 S HA 0.191 4.660 4.470 -0.000 0.000 0.218 111 S C 0.858 175.584 174.600 0.210 0.000 1.023 111 S CA -0.441 57.836 58.200 0.130 0.000 0.913 111 S CB 0.071 63.307 63.200 0.059 0.000 0.800 111 S HN 0.204 nan 8.310 nan 0.000 0.505 112 I N 1.906 122.572 120.570 0.160 0.000 2.752 112 I HA 0.175 4.345 4.170 -0.000 0.000 0.287 112 I C 1.478 177.612 176.117 0.029 0.000 1.188 112 I CA 0.580 61.939 61.300 0.098 0.000 1.427 112 I CB 0.024 38.065 38.000 0.069 0.000 1.365 112 I HN 0.395 nan 8.210 nan 0.000 0.585 113 G N 3.890 112.669 108.800 -0.036 0.000 2.198 113 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.260 113 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.260 113 G C 0.023 174.701 174.900 -0.369 0.000 1.025 113 G CA -0.188 44.805 45.100 -0.177 0.000 0.769 113 G HN 0.756 nan 8.290 nan 0.000 0.507 114 H N -1.430 117.646 119.070 0.010 0.000 2.949 114 H HA 0.515 5.071 4.556 -0.000 0.000 0.356 114 H C 0.141 175.454 175.328 -0.025 0.000 1.212 114 H CA -0.815 55.230 56.048 -0.005 0.000 1.136 114 H CB 1.583 31.343 29.762 -0.003 0.000 1.869 114 H HN 0.116 nan 8.280 nan 0.000 0.556 115 I N 1.147 121.786 120.570 0.114 0.000 2.396 115 I HA 0.129 4.299 4.170 -0.000 0.000 0.292 115 I C 0.169 176.276 176.117 -0.016 0.000 0.999 115 I CA -0.222 61.088 61.300 0.016 0.000 1.310 115 I CB 0.959 38.955 38.000 -0.008 0.000 1.404 115 I HN 0.250 nan 8.210 nan 0.000 0.496 116 C N 7.525 126.787 119.300 -0.064 0.000 2.498 116 C HA 0.500 4.960 4.460 -0.000 0.000 0.316 116 C C -0.365 174.533 174.990 -0.153 0.000 1.209 116 C CA -0.770 58.182 59.018 -0.109 0.000 1.518 116 C CB 1.186 28.853 27.740 -0.122 0.000 2.147 116 C HN 0.659 nan 8.230 nan 0.000 0.483 117 L N 8.450 129.593 121.223 -0.132 0.000 2.328 117 L HA 0.496 4.836 4.340 -0.000 0.000 0.280 117 L C 0.162 176.912 176.870 -0.201 0.000 1.111 117 L CA 0.187 54.964 54.840 -0.105 0.000 0.909 117 L CB 0.310 42.382 42.059 0.021 0.000 1.277 117 L HN 0.619 nan 8.230 nan 0.000 0.433 118 V N 3.532 123.178 119.914 -0.446 0.000 2.614 118 V HA 0.556 4.676 4.120 -0.000 0.000 0.291 118 V C 0.250 176.119 176.094 -0.375 0.000 1.049 118 V CA -0.390 61.303 62.300 -1.012 0.000 1.038 118 V CB 0.620 31.169 31.823 -2.123 0.000 0.980 118 V HN 0.596 nan 8.190 nan 0.000 0.481 119 I N 4.060 124.697 120.570 0.112 0.000 2.769 119 I HA 0.642 4.812 4.170 -0.000 0.000 0.298 119 I C -1.087 175.534 176.117 0.840 0.000 1.128 119 I CA -0.427 61.250 61.300 0.627 0.000 1.031 119 I CB 2.462 40.827 38.000 0.607 0.000 1.235 119 I HN 0.902 nan 8.210 nan 0.000 0.423 120 W N 4.999 126.590 121.300 0.485 0.000 3.127 120 W HA 0.805 5.465 4.660 -0.000 0.000 0.330 120 W C -1.725 174.995 176.519 0.335 0.000 1.187 120 W CA -0.458 56.971 57.345 0.140 0.000 1.198 120 W CB 1.832 31.343 29.460 0.085 0.000 1.408 120 W HN 0.655 nan 8.180 nan 0.000 0.529 121 A N 2.911 125.273 122.820 -0.763 0.000 2.566 121 A HA 0.656 4.976 4.320 -0.000 0.000 0.297 121 A C -1.688 175.315 177.584 -0.969 0.000 1.059 121 A CA -0.499 51.158 52.037 -0.632 0.000 0.691 121 A CB 1.688 20.761 19.000 0.121 0.000 1.282 121 A HN 0.784 nan 8.150 nan 0.000 0.401 122 S N 0.689 115.915 115.700 -0.790 0.000 2.779 122 S HA 0.399 4.869 4.470 -0.000 0.000 0.293 122 S C -0.080 174.460 174.600 -0.100 0.000 1.150 122 S CA -0.352 57.594 58.200 -0.424 0.000 1.057 122 S CB 1.270 64.256 63.200 -0.356 0.000 1.021 122 S HN 0.654 nan 8.310 nan 0.000 0.485 123 D N 2.804 123.215 120.400 0.017 0.000 2.144 123 D HA -0.118 4.522 4.640 -0.000 0.000 0.199 123 D C 1.741 178.182 176.300 0.236 0.000 0.984 123 D CA 1.353 55.443 54.000 0.149 0.000 0.834 123 D CB 0.196 41.133 40.800 0.227 0.000 0.955 123 D HN 0.697 nan 8.370 nan 0.000 0.465 124 Q N 0.597 120.502 119.800 0.175 0.000 2.096 124 Q HA -0.138 4.201 4.340 -0.000 0.000 0.204 124 Q C 1.717 177.890 176.000 0.288 0.000 0.982 124 Q CA 1.690 57.635 55.803 0.237 0.000 0.850 124 Q CB -0.213 28.606 28.738 0.134 0.000 0.901 124 Q HN 0.368 nan 8.270 nan 0.000 0.422 125 Q N -1.738 118.169 119.800 0.179 0.000 2.360 125 Q HA 0.197 4.537 4.340 -0.000 0.000 0.202 125 Q C 0.222 176.294 176.000 0.121 0.000 0.915 125 Q CA 0.401 56.299 55.803 0.158 0.000 0.943 125 Q CB 0.377 29.245 28.738 0.217 0.000 1.064 125 Q HN 0.437 nan 8.270 nan 0.000 0.511 126 C N 0.720 120.097 119.300 0.128 0.000 4.356 126 C HA -0.139 4.321 4.460 -0.000 0.000 0.296 126 C C 0.813 175.903 174.990 0.166 0.000 1.424 126 C CA 0.272 59.362 59.018 0.120 0.000 2.000 126 C CB -2.672 25.088 27.740 0.034 0.000 1.262 126 C HN 0.618 nan 8.230 nan 0.000 0.789 127 A N 0.003 122.922 122.820 0.165 0.000 2.430 127 A HA 0.985 5.305 4.320 -0.000 0.000 0.300 127 A C -0.493 177.247 177.584 0.260 0.000 1.124 127 A CA -0.044 52.155 52.037 0.270 0.000 0.766 127 A CB 1.710 20.934 19.000 0.372 0.000 1.328 127 A HN 1.537 nan 8.150 nan 0.000 0.424 128 W N 0.187 121.659 121.300 0.288 0.000 3.248 128 W HA 0.641 5.301 4.660 -0.000 0.000 0.311 128 W C -1.505 175.344 176.519 0.550 0.000 1.258 128 W CA -0.115 57.397 57.345 0.278 0.000 1.191 128 W CB 0.716 30.228 29.460 0.087 0.000 1.389 128 W HN 1.250 nan 8.180 nan 0.000 0.561 129 T N -0.254 114.770 114.554 0.783 0.000 2.912 129 T HA 0.781 5.131 4.350 -0.000 0.000 0.299 129 T C -1.252 173.853 174.700 0.675 0.000 1.052 129 T CA -0.478 61.926 62.100 0.507 0.000 0.996 129 T CB 1.776 70.910 68.868 0.444 0.000 1.070 129 T HN 1.185 nan 8.240 nan 0.000 0.465 130 A N 1.319 124.459 122.820 0.534 0.000 2.356 130 A HA 0.989 5.309 4.320 -0.000 0.000 0.310 130 A C 0.080 177.816 177.584 0.253 0.000 1.075 130 A CA -0.480 51.873 52.037 0.526 0.000 0.746 130 A CB 1.416 20.908 19.000 0.819 0.000 1.221 130 A HN 1.580 nan 8.150 nan 0.000 0.443 131 G N 0.372 109.245 108.800 0.122 0.000 2.690 131 G HA2 0.618 4.578 3.960 -0.000 0.000 0.291 131 G HA3 0.618 4.578 3.960 -0.000 0.000 0.291 131 G C -1.491 173.356 174.900 -0.087 0.000 1.403 131 G CA -0.597 44.504 45.100 0.002 0.000 0.864 131 G HN 0.701 nan 8.290 nan 0.000 0.480 132 L N -0.010 121.156 121.223 -0.095 0.000 2.341 132 L HA 0.901 5.241 4.340 -0.000 0.000 0.267 132 L C -0.626 176.171 176.870 -0.121 0.000 1.009 132 L CA -1.228 53.545 54.840 -0.111 0.000 0.819 132 L CB 2.298 44.303 42.059 -0.091 0.000 1.323 132 L HN 0.500 nan 8.230 nan 0.000 0.425 133 V N 1.800 121.639 119.914 -0.125 0.000 3.108 133 V HA 0.303 4.423 4.120 -0.000 0.000 0.287 133 V C -1.507 174.525 176.094 -0.104 0.000 1.436 133 V CA -0.821 61.401 62.300 -0.130 0.000 1.001 133 V CB 2.488 34.221 31.823 -0.150 0.000 1.141 133 V HN 0.725 nan 8.190 nan 0.000 0.443 134 K N 3.981 124.315 120.400 -0.111 0.000 2.285 134 K HA 0.533 4.853 4.320 -0.000 0.000 0.286 134 K C -0.585 175.989 176.600 -0.043 0.000 1.072 134 K CA -0.165 56.084 56.287 -0.064 0.000 0.913 134 K CB 1.161 33.624 32.500 -0.061 0.000 1.067 134 K HN 0.557 nan 8.250 nan 0.000 0.479 135 V N 7.375 127.296 119.914 0.012 0.000 2.157 135 V HA 0.113 4.233 4.120 -0.000 0.000 0.241 135 V C 0.369 176.535 176.094 0.121 0.000 1.349 135 V CA -0.095 62.244 62.300 0.066 0.000 1.319 135 V CB -1.225 30.640 31.823 0.070 0.000 1.421 135 V HN 0.631 nan 8.190 nan 0.000 0.501 136 I N 6.500 127.205 120.570 0.225 0.000 2.395 136 I HA 0.215 4.385 4.170 -0.000 0.000 0.289 136 I C -0.506 175.765 176.117 0.256 0.000 1.023 136 I CA -1.857 59.608 61.300 0.275 0.000 1.350 136 I CB 1.460 39.733 38.000 0.455 0.000 1.409 136 I HN 0.308 nan 8.210 nan 0.000 0.507 137 P HA -0.221 nan 4.420 nan 0.000 0.223 137 P C 0.679 177.946 177.300 -0.055 0.000 1.140 137 P CA 1.367 64.488 63.100 0.035 0.000 0.783 137 P CB 0.145 31.851 31.700 0.010 0.000 0.759 138 Q N -1.417 118.265 119.800 -0.195 0.000 2.444 138 Q HA 0.070 4.410 4.340 -0.000 0.000 0.206 138 Q C 0.170 175.698 176.000 -0.787 0.000 0.948 138 Q CA 0.528 56.007 55.803 -0.541 0.000 0.946 138 Q CB -0.195 28.067 28.738 -0.794 0.000 1.027 138 Q HN 0.375 nan 8.270 nan 0.000 0.513 139 F N 0.637 120.595 119.950 0.014 0.000 2.761 139 F HA 0.388 4.915 4.527 -0.000 0.000 0.367 139 F C -0.395 175.424 175.800 0.030 0.000 1.386 139 F CA -0.420 57.593 58.000 0.021 0.000 1.177 139 F CB 0.488 39.501 39.000 0.022 0.000 1.092 139 F HN -0.160 nan 8.300 nan 0.000 0.517 140 L N -0.695 120.597 121.223 0.115 0.000 2.327 140 L HA 0.892 5.232 4.340 -0.000 0.000 0.258 140 L C 0.679 177.583 176.870 0.057 0.000 1.024 140 L CA -1.233 53.665 54.840 0.098 0.000 0.825 140 L CB 1.784 43.893 42.059 0.084 0.000 1.386 140 L HN 0.225 nan 8.230 nan 0.000 0.417 141 G N -0.352 108.482 108.800 0.056 0.000 2.543 141 G HA2 0.491 4.451 3.960 -0.000 0.000 0.267 141 G HA3 0.491 4.451 3.960 -0.000 0.000 0.267 141 G C -0.489 174.428 174.900 0.028 0.000 1.406 141 G CA -0.289 44.833 45.100 0.037 0.000 1.048 141 G HN 0.463 nan 8.290 nan 0.000 0.548 142 T N 0.556 115.123 114.554 0.022 0.000 2.882 142 T HA 0.519 4.869 4.350 -0.000 0.000 0.287 142 T C 0.952 175.666 174.700 0.023 0.000 1.014 142 T CA 0.265 62.375 62.100 0.018 0.000 1.049 142 T CB 1.203 70.079 68.868 0.012 0.000 1.001 142 T HN 0.853 nan 8.240 nan 0.000 0.525 143 A N 2.282 125.115 122.820 0.022 0.000 2.552 143 A HA 0.136 4.456 4.320 -0.000 0.000 0.241 143 A C 0.565 178.164 177.584 0.026 0.000 1.103 143 A CA 0.063 52.115 52.037 0.025 0.000 0.789 143 A CB -0.215 18.798 19.000 0.021 0.000 1.050 143 A HN 0.934 nan 8.150 nan 0.000 0.515 144 N N -1.740 116.978 118.700 0.029 0.000 2.653 144 N HA 0.355 5.095 4.740 -0.000 0.000 0.294 144 N C 0.740 176.266 175.510 0.026 0.000 1.305 144 N CA -0.902 52.166 53.050 0.029 0.000 0.827 144 N CB 1.046 39.555 38.487 0.036 0.000 1.415 144 N HN 0.529 nan 8.380 nan 0.000 0.546 145 R N -0.183 120.333 120.500 0.025 0.000 2.237 145 R HA -0.035 4.305 4.340 -0.000 0.000 0.219 145 R C -0.213 176.102 176.300 0.025 0.000 1.080 145 R CA 1.254 57.368 56.100 0.023 0.000 0.995 145 R CB -0.051 30.262 30.300 0.022 0.000 0.875 145 R HN 0.533 nan 8.270 nan 0.000 0.462 146 D N -0.492 119.926 120.400 0.030 0.000 2.538 146 D HA 0.199 4.839 4.640 -0.000 0.000 0.231 146 D C -0.356 175.964 176.300 0.034 0.000 1.229 146 D CA -0.059 53.960 54.000 0.032 0.000 0.828 146 D CB 0.503 41.326 40.800 0.037 0.000 1.035 146 D HN -0.042 nan 8.370 nan 0.000 0.495 147 L N -0.108 121.134 121.223 0.032 0.000 3.717 147 L HA -0.284 4.056 4.340 -0.000 0.000 0.411 147 L C -0.413 176.481 176.870 0.041 0.000 1.233 147 L CA 0.905 55.765 54.840 0.034 0.000 0.917 147 L CB -1.458 40.620 42.059 0.031 0.000 1.902 147 L HN 0.190 nan 8.230 nan 0.000 0.894 148 K N 0.799 121.226 120.400 0.045 0.000 2.182 148 K HA 0.717 5.037 4.320 -0.000 0.000 0.262 148 K C -0.008 176.626 176.600 0.058 0.000 0.957 148 K CA -0.736 55.584 56.287 0.056 0.000 0.842 148 K CB 1.841 34.378 32.500 0.062 0.000 1.099 148 K HN 0.121 nan 8.250 nan 0.000 0.438 149 R N 2.257 122.798 120.500 0.068 0.000 2.562 149 R HA 0.386 4.726 4.340 -0.000 0.000 0.298 149 R C -0.220 176.136 176.300 0.093 0.000 0.961 149 R CA -0.936 55.206 56.100 0.070 0.000 0.881 149 R CB 1.940 32.279 30.300 0.066 0.000 1.159 149 R HN 0.464 nan 8.270 nan 0.000 0.450 150 R N 1.536 122.089 120.500 0.088 0.000 2.541 150 R HA 0.387 4.727 4.340 -0.000 0.000 0.263 150 R C 0.112 176.486 176.300 0.123 0.000 1.112 150 R CA -0.789 55.377 56.100 0.109 0.000 1.170 150 R CB 0.520 30.861 30.300 0.069 0.000 1.167 150 R HN 0.278 nan 8.270 nan 0.000 0.582 151 L N 0.704 122.020 121.223 0.154 0.000 2.453 151 L HA 0.193 4.533 4.340 -0.000 0.000 0.261 151 L C 0.867 177.812 176.870 0.124 0.000 1.179 151 L CA -0.291 54.647 54.840 0.163 0.000 0.813 151 L CB 0.947 43.126 42.059 0.200 0.000 1.110 151 L HN 0.756 nan 8.230 nan 0.000 0.466 152 T N -1.897 112.745 114.554 0.147 0.000 2.922 152 T HA 0.295 4.645 4.350 -0.000 0.000 0.285 152 T C -1.952 172.813 174.700 0.109 0.000 1.005 152 T CA -1.946 60.220 62.100 0.111 0.000 1.061 152 T CB 1.598 70.533 68.868 0.112 0.000 1.007 152 T HN 0.313 nan 8.240 nan 0.000 0.502 153 P HA -0.176 nan 4.420 nan 0.000 0.218 153 P C 1.353 178.698 177.300 0.076 0.000 1.152 153 P CA 1.290 64.420 63.100 0.051 0.000 0.857 153 P CB 0.169 31.887 31.700 0.029 0.000 0.787 154 E N -0.873 119.400 120.200 0.121 0.000 2.016 154 E HA -0.104 4.246 4.350 -0.000 0.000 0.190 154 E C 2.256 178.979 176.600 0.204 0.000 0.985 154 E CA 1.302 57.805 56.400 0.172 0.000 0.802 154 E CB -0.980 28.856 29.700 0.226 0.000 0.762 154 E HN 0.125 nan 8.360 nan 0.000 0.448 155 G N 0.904 109.915 108.800 0.352 0.000 2.432 155 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.219 155 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.219 155 G C 1.677 176.575 174.900 -0.002 0.000 1.135 155 G CA 0.698 45.865 45.100 0.112 0.000 0.767 155 G HN 0.188 nan 8.290 nan 0.000 0.550 156 R N 0.462 121.010 120.500 0.081 0.000 2.189 156 R HA 0.191 4.531 4.340 -0.000 0.000 0.218 156 R C 2.300 178.622 176.300 0.038 0.000 1.074 156 R CA 0.996 57.145 56.100 0.082 0.000 0.991 156 R CB -0.154 30.196 30.300 0.083 0.000 0.883 156 R HN 0.256 nan 8.270 nan 0.000 0.457 157 A N 0.075 122.906 122.820 0.019 0.000 2.307 157 A HA 0.076 4.396 4.320 -0.000 0.000 0.218 157 A C 0.732 178.296 177.584 -0.034 0.000 1.228 157 A CA 0.031 52.067 52.037 -0.001 0.000 0.857 157 A CB 0.257 19.264 19.000 0.012 0.000 0.897 157 A HN 0.385 nan 8.150 nan 0.000 0.495 158 Q N -0.003 119.747 119.800 -0.082 0.000 2.165 158 Q HA 0.268 4.608 4.340 -0.000 0.000 0.245 158 Q C -0.974 174.940 176.000 -0.143 0.000 0.841 158 Q CA -0.128 55.587 55.803 -0.145 0.000 1.078 158 Q CB 1.184 29.744 28.738 -0.297 0.000 1.169 158 Q HN 0.305 nan 8.270 nan 0.000 0.475 159 V N 1.313 121.178 119.914 -0.081 0.000 2.407 159 V HA 0.191 4.311 4.120 -0.000 0.000 0.278 159 V C 0.270 176.333 176.094 -0.052 0.000 1.037 159 V CA -0.646 61.613 62.300 -0.069 0.000 0.900 159 V CB 1.819 33.630 31.823 -0.020 0.000 0.983 159 V HN 0.011 nan 8.190 nan 0.000 0.459 160 V N 6.543 126.418 119.914 -0.065 0.000 2.370 160 V HA 0.159 4.279 4.120 -0.000 0.000 0.257 160 V C 0.656 176.727 176.094 -0.038 0.000 1.064 160 V CA -0.578 61.689 62.300 -0.054 0.000 0.975 160 V CB -0.100 31.683 31.823 -0.067 0.000 1.067 160 V HN 0.833 nan 8.190 nan 0.000 0.485 161 K N 5.053 125.444 120.400 -0.015 0.000 2.380 161 K HA 0.455 4.775 4.320 -0.000 0.000 0.267 161 K C -0.540 176.051 176.600 -0.015 0.000 0.990 161 K CA -0.135 56.158 56.287 0.011 0.000 0.946 161 K CB 0.649 33.163 32.500 0.023 0.000 0.937 161 K HN 0.452 nan 8.250 nan 0.000 0.491 162 L N 1.209 122.411 121.223 -0.035 0.000 2.333 162 L HA 0.341 4.681 4.340 -0.000 0.000 0.269 162 L C -0.161 176.695 176.870 -0.024 0.000 1.010 162 L CA -0.968 53.711 54.840 -0.268 0.000 0.818 162 L CB 0.997 42.568 42.059 -0.815 0.000 1.306 162 L HN 0.740 nan 8.230 nan 0.000 0.430 163 W N 0.193 121.543 121.300 0.083 0.000 7.168 163 W HA -0.138 4.522 4.660 -0.000 0.000 0.415 163 W C -1.783 174.794 176.519 0.097 0.000 1.614 163 W CA -0.554 56.853 57.345 0.103 0.000 1.165 163 W CB -1.756 27.762 29.460 0.097 0.000 2.824 163 W HN 0.492 nan 8.180 nan 0.000 1.619 164 P HA -0.183 nan 4.420 nan 0.000 0.219 164 P C 0.741 177.989 177.300 -0.087 0.000 1.144 164 P CA 1.917 65.028 63.100 0.018 0.000 0.806 164 P CB 0.161 31.878 31.700 0.028 0.000 0.771 165 D N -1.898 118.502 120.400 -0.000 0.000 2.892 165 D HA 0.076 4.716 4.640 -0.000 0.000 0.291 165 D C 0.164 176.461 176.300 -0.005 0.000 1.341 165 D CA -0.191 53.783 54.000 -0.045 0.000 0.844 165 D CB -0.234 40.582 40.800 0.026 0.000 1.093 165 D HN 0.408 nan 8.370 nan 0.000 0.480 166 H N -1.438 117.657 119.070 0.043 0.000 2.505 166 H HA 0.595 5.151 4.556 -0.000 0.000 0.355 166 H C 0.886 176.228 175.328 0.024 0.000 1.179 166 H CA -0.739 55.340 56.048 0.052 0.000 1.343 166 H CB 0.746 30.536 29.762 0.047 0.000 1.501 166 H HN -0.068 nan 8.280 nan 0.000 0.569 167 G N 0.590 109.552 108.800 0.270 0.000 2.621 167 G HA2 0.243 4.203 3.960 -0.000 0.000 0.271 167 G HA3 0.243 4.203 3.960 -0.000 0.000 0.271 167 G C -0.565 174.523 174.900 0.313 0.000 1.236 167 G CA -0.889 44.330 45.100 0.199 0.000 0.958 167 G HN 1.005 nan 8.290 nan 0.000 0.512 168 K N -0.892 119.630 120.400 0.203 0.000 2.276 168 K HA 0.306 4.626 4.320 -0.000 0.000 0.259 168 K C 0.246 177.024 176.600 0.298 0.000 1.001 168 K CA -0.800 55.626 56.287 0.231 0.000 0.927 168 K CB 0.715 33.295 32.500 0.134 0.000 0.969 168 K HN 0.245 nan 8.250 nan 0.000 0.490 169 L N 1.451 122.889 121.223 0.358 0.000 2.516 169 L HA -0.089 4.251 4.340 -0.000 0.000 0.288 169 L C 0.252 177.212 176.870 0.150 0.000 1.246 169 L CA 0.685 55.704 54.840 0.298 0.000 0.844 169 L CB 0.301 42.512 42.059 0.253 0.000 1.106 169 L HN 0.786 nan 8.230 nan 0.000 0.509 170 Q N 3.351 123.198 119.800 0.078 0.000 2.262 170 Q HA -0.005 4.335 4.340 -0.000 0.000 0.272 170 Q C -0.212 175.831 176.000 0.071 0.000 1.076 170 Q CA 0.151 55.983 55.803 0.049 0.000 0.905 170 Q CB 0.275 29.011 28.738 -0.003 0.000 1.182 170 Q HN 0.666 nan 8.270 nan 0.000 0.390 171 E N 3.850 124.099 120.200 0.081 0.000 2.465 171 E HA -0.145 4.205 4.350 -0.000 0.000 0.260 171 E C -0.527 176.158 176.600 0.141 0.000 0.980 171 E CA -0.163 56.307 56.400 0.117 0.000 0.927 171 E CB 0.497 30.250 29.700 0.088 0.000 0.934 171 E HN 0.479 nan 8.360 nan 0.000 0.459 172 N N 5.180 124.007 118.700 0.211 0.000 2.439 172 N HA -0.018 4.722 4.740 -0.000 0.000 0.243 172 N C 0.526 176.136 175.510 0.166 0.000 1.088 172 N CA -0.188 52.976 53.050 0.190 0.000 0.940 172 N CB 0.754 39.382 38.487 0.235 0.000 1.180 172 N HN 0.641 nan 8.380 nan 0.000 0.505 173 L N 5.061 126.342 121.223 0.096 0.000 2.042 173 L HA -0.076 4.264 4.340 -0.000 0.000 0.210 173 L C 1.687 178.528 176.870 -0.048 0.000 1.076 173 L CA 1.726 56.593 54.840 0.046 0.000 0.749 173 L CB -0.331 41.731 42.059 0.005 0.000 0.893 173 L HN 0.659 nan 8.230 nan 0.000 0.432 174 L N -1.068 120.083 121.223 -0.119 0.000 2.265 174 L HA -0.185 4.155 4.340 -0.000 0.000 0.215 174 L C 2.233 178.859 176.870 -0.407 0.000 1.117 174 L CA 0.650 55.280 54.840 -0.349 0.000 0.782 174 L CB -0.538 41.283 42.059 -0.396 0.000 0.914 174 L HN 0.369 nan 8.230 nan 0.000 0.441 175 L N -1.574 119.545 121.223 -0.173 0.000 2.446 175 L HA 0.017 4.357 4.340 -0.000 0.000 0.219 175 L C 1.343 177.937 176.870 -0.460 0.000 1.116 175 L CA 1.283 56.000 54.840 -0.206 0.000 0.844 175 L CB -0.237 41.691 42.059 -0.218 0.000 0.970 175 L HN 0.217 nan 8.230 nan 0.000 0.457 176 H N 0.751 119.821 119.070 0.000 0.000 2.505 176 H HA 0.428 4.984 4.556 -0.000 0.000 0.260 176 H C -0.325 174.982 175.328 -0.035 0.000 1.168 176 H CA -0.129 55.919 56.048 0.001 0.000 0.945 176 H CB 0.079 29.855 29.762 0.023 0.000 1.800 176 H HN 0.305 nan 8.280 nan 0.000 0.586 177 I N -2.328 118.231 120.570 -0.020 0.000 3.042 177 I HA 0.597 4.767 4.170 -0.000 0.000 0.310 177 I C -2.766 173.306 176.117 -0.075 0.000 1.117 177 I CA -2.857 58.410 61.300 -0.056 0.000 1.003 177 I CB 1.914 39.840 38.000 -0.124 0.000 1.228 177 I HN -0.263 nan 8.210 nan 0.000 0.443 178 P HA 0.146 nan 4.420 nan 0.000 0.267 178 P C 0.897 178.145 177.300 -0.087 0.000 1.200 178 P CA 0.009 63.075 63.100 -0.056 0.000 0.772 178 P CB 0.913 32.584 31.700 -0.048 0.000 0.855 179 G N 2.433 111.203 108.800 -0.050 0.000 2.442 179 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.219 179 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.219 179 G C 0.948 175.812 174.900 -0.061 0.000 1.141 179 G CA 0.931 46.003 45.100 -0.046 0.000 0.763 179 G HN 0.622 nan 8.290 nan 0.000 0.554 180 D N 0.431 120.801 120.400 -0.049 0.000 2.264 180 D HA -0.060 4.580 4.640 -0.000 0.000 0.208 180 D C 2.240 178.486 176.300 -0.089 0.000 0.966 180 D CA 0.761 54.731 54.000 -0.050 0.000 0.864 180 D CB -0.458 40.322 40.800 -0.034 0.000 0.933 180 D HN 0.283 nan 8.370 nan 0.000 0.499 181 V N 1.029 120.870 119.914 -0.123 0.000 2.346 181 V HA -0.147 3.973 4.120 -0.000 0.000 0.244 181 V C 2.637 178.575 176.094 -0.261 0.000 1.037 181 V CA 1.792 63.992 62.300 -0.167 0.000 1.029 181 V CB -0.627 31.099 31.823 -0.162 0.000 0.663 181 V HN 0.269 nan 8.190 nan 0.000 0.454 182 R N 0.560 120.860 120.500 -0.334 0.000 2.148 182 R HA -0.110 4.230 4.340 -0.000 0.000 0.227 182 R C 1.604 177.581 176.300 -0.537 0.000 1.103 182 R CA 1.742 57.484 56.100 -0.596 0.000 0.983 182 R CB -0.637 29.232 30.300 -0.719 0.000 0.874 182 R HN 0.363 nan 8.270 nan 0.000 0.451 183 D N 1.108 121.389 120.400 -0.199 0.000 2.144 183 D HA -0.183 4.457 4.640 -0.000 0.000 0.200 183 D C 1.880 178.147 176.300 -0.054 0.000 0.978 183 D CA 1.149 55.143 54.000 -0.010 0.000 0.833 183 D CB -0.212 40.603 40.800 0.025 0.000 0.961 183 D HN 0.436 nan 8.370 nan 0.000 0.470 184 Q N 0.079 119.809 119.800 -0.116 0.000 2.291 184 Q HA -0.073 4.267 4.340 -0.000 0.000 0.205 184 Q C 1.968 177.886 176.000 -0.137 0.000 0.970 184 Q CA 0.735 56.477 55.803 -0.100 0.000 0.876 184 Q CB 0.106 28.781 28.738 -0.105 0.000 0.935 184 Q HN 0.313 nan 8.270 nan 0.000 0.455 185 I N -0.849 119.564 120.570 -0.261 0.000 2.585 185 I HA -0.119 4.051 4.170 -0.000 0.000 0.254 185 I C 1.452 177.435 176.117 -0.224 0.000 1.129 185 I CA 0.443 61.554 61.300 -0.314 0.000 1.455 185 I CB -0.132 37.557 38.000 -0.518 0.000 1.111 185 I HN 0.157 nan 8.210 nan 0.000 0.433 186 F N 1.101 120.988 119.950 -0.104 0.000 2.365 186 F HA -0.054 4.473 4.527 0.000 0.000 0.300 186 F C 1.354 177.124 175.800 -0.050 0.000 1.090 186 F CA 0.112 58.065 58.000 -0.079 0.000 1.408 186 F CB -0.063 38.895 39.000 -0.070 0.000 1.060 186 F HN -0.080 nan 8.300 nan 0.000 0.534 187 S N 0.251 116.021 115.700 0.117 0.000 2.489 187 S HA 0.608 5.078 4.470 -0.000 0.000 0.277 187 S C 0.267 174.898 174.600 0.051 0.000 1.230 187 S CA -0.558 57.688 58.200 0.077 0.000 1.053 187 S CB 1.450 64.680 63.200 0.050 0.000 0.955 187 S HN 0.255 nan 8.310 nan 0.000 0.488 188 A N 3.242 126.106 122.820 0.073 0.000 3.969 188 A HA 1.001 5.321 4.320 -0.000 0.000 0.168 188 A C -0.482 177.146 177.584 0.073 0.000 0.806 188 A CA -0.689 51.392 52.037 0.073 0.000 0.871 188 A CB 0.951 20.017 19.000 0.110 0.000 1.498 188 A HN 0.857 nan 8.150 nan 0.000 0.779 189 K N -2.979 117.471 120.400 0.083 0.000 4.558 189 K HA 0.513 4.833 4.320 -0.000 0.000 0.575 189 K C -1.050 175.567 176.600 0.028 0.000 1.033 189 K CA -0.442 55.872 56.287 0.044 0.000 0.923 189 K CB -0.251 32.264 32.500 0.026 0.000 1.661 189 K HN 0.964 nan 8.250 nan 0.000 0.735 196 H N 0.285 119.362 119.070 0.012 0.000 2.518 196 H HA -0.027 4.529 4.556 -0.000 0.000 0.294 196 H C 1.242 176.582 175.328 0.020 0.000 1.083 196 H CA 0.715 56.772 56.048 0.015 0.000 1.264 196 H CB 0.443 30.215 29.762 0.016 0.000 1.370 196 H HN 0.594 nan 8.280 nan 0.000 0.560 197 G N 0.968 109.846 108.800 0.131 0.000 2.403 197 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.216 197 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.216 197 G C 1.728 176.654 174.900 0.045 0.000 1.154 197 G CA 0.664 45.776 45.100 0.021 0.000 0.784 197 G HN 0.353 nan 8.290 nan 0.000 0.538 198 Q N 0.946 120.787 119.800 0.067 0.000 2.172 198 Q HA 0.229 4.569 4.340 -0.000 0.000 0.200 198 Q C 2.539 178.566 176.000 0.045 0.000 0.964 198 Q CA 1.667 57.504 55.803 0.056 0.000 0.855 198 Q CB -0.556 28.218 28.738 0.059 0.000 0.918 198 Q HN 0.322 nan 8.270 nan 0.000 0.444 199 A N 0.702 123.554 122.820 0.054 0.000 1.877 199 A HA -0.209 4.111 4.320 -0.000 0.000 0.216 199 A C 2.121 179.707 177.584 0.004 0.000 1.186 199 A CA 1.563 53.623 52.037 0.038 0.000 0.620 199 A CB -0.516 18.518 19.000 0.057 0.000 0.822 199 A HN 0.436 nan 8.150 nan 0.000 0.443 200 R N -0.683 119.818 120.500 0.001 0.000 2.096 200 R HA -0.134 4.206 4.340 -0.000 0.000 0.240 200 R C 2.040 178.268 176.300 -0.120 0.000 1.139 200 R CA 1.649 57.723 56.100 -0.044 0.000 0.952 200 R CB -0.758 29.541 30.300 -0.002 0.000 0.854 200 R HN 0.396 nan 8.270 nan 0.000 0.436 201 V N 2.045 121.896 119.914 -0.106 0.000 2.332 201 V HA -0.277 3.843 4.120 -0.000 0.000 0.248 201 V C 1.870 177.808 176.094 -0.260 0.000 1.055 201 V CA 1.829 63.996 62.300 -0.222 0.000 1.038 201 V CB -0.563 31.221 31.823 -0.064 0.000 0.651 201 V HN 0.389 nan 8.190 nan 0.000 0.450 202 N N -0.266 118.399 118.700 -0.057 0.000 2.166 202 N HA -0.161 4.579 4.740 -0.000 0.000 0.186 202 N C 1.886 177.388 175.510 -0.014 0.000 1.019 202 N CA 1.143 54.213 53.050 0.034 0.000 0.856 202 N CB -0.239 38.282 38.487 0.056 0.000 0.993 202 N HN 0.476 nan 8.380 nan 0.000 0.426 203 E N 1.211 121.366 120.200 -0.075 0.000 2.077 203 E HA -0.122 4.228 4.350 -0.000 0.000 0.193 203 E C 2.064 178.572 176.600 -0.154 0.000 0.989 203 E CA 0.332 56.676 56.400 -0.093 0.000 0.800 203 E CB -0.360 29.275 29.700 -0.109 0.000 0.746 203 E HN 0.181 nan 8.360 nan 0.000 0.452 204 L N 0.342 121.397 121.223 -0.279 0.000 1.997 204 L HA -0.197 4.143 4.340 -0.000 0.000 0.216 204 L C 2.160 178.878 176.870 -0.253 0.000 1.074 204 L CA 1.825 56.432 54.840 -0.389 0.000 0.763 204 L CB -0.833 40.835 42.059 -0.652 0.000 0.890 204 L HN 0.079 nan 8.230 nan 0.000 0.434 205 F N -1.219 118.734 119.950 0.006 0.000 2.604 205 F HA -0.025 4.502 4.527 -0.000 0.000 0.298 205 F C 2.475 178.385 175.800 0.183 0.000 1.131 205 F CA 0.109 58.157 58.000 0.079 0.000 1.457 205 F CB -0.186 38.846 39.000 0.055 0.000 1.095 205 F HN 0.041 nan 8.300 nan 0.000 0.574 206 R N 0.204 120.821 120.500 0.195 0.000 2.080 206 R HA 0.039 4.378 4.340 -0.000 0.000 0.222 206 R C 2.024 178.226 176.300 -0.164 0.000 1.107 206 R CA 0.719 56.897 56.100 0.130 0.000 0.980 206 R CB -0.000 30.324 30.300 0.040 0.000 0.879 206 R HN 0.171 nan 8.270 nan 0.000 0.439 207 R N -0.049 120.330 120.500 -0.201 0.000 2.280 207 R HA 0.159 4.499 4.340 -0.000 0.000 0.195 207 R C -0.011 176.098 176.300 -0.320 0.000 0.935 207 R CA 0.357 56.287 56.100 -0.283 0.000 1.033 207 R CB 0.812 30.996 30.300 -0.193 0.000 0.964 207 R HN -0.035 nan 8.270 nan 0.000 0.489 208 V N 2.359 122.134 119.914 -0.231 0.000 2.325 208 V HA 0.265 4.385 4.120 -0.000 0.000 0.280 208 V C -0.617 175.552 176.094 0.124 0.000 1.016 208 V CA -0.639 61.610 62.300 -0.086 0.000 0.818 208 V CB 1.078 32.886 31.823 -0.025 0.000 1.019 208 V HN 0.217 nan 8.190 nan 0.000 0.434 209 H N 2.237 121.326 119.070 0.031 0.000 2.569 209 H HA 0.588 5.144 4.556 -0.000 0.000 0.357 209 H C 1.051 176.392 175.328 0.021 0.000 1.153 209 H CA -0.417 55.649 56.048 0.031 0.000 1.193 209 H CB 2.118 31.894 29.762 0.024 0.000 1.602 209 H HN 0.816 nan 8.280 nan 0.000 0.523 210 G N 1.983 110.867 108.800 0.140 0.000 2.160 210 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.251 210 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.251 210 G C -0.039 174.898 174.900 0.062 0.000 1.008 210 G CA 0.035 45.180 45.100 0.076 0.000 0.724 210 G HN 0.589 nan 8.290 nan 0.000 0.514 211 R N -1.128 119.415 120.500 0.071 0.000 2.621 211 R HA 0.559 4.899 4.340 -0.000 0.000 0.284 211 R C 0.092 176.428 176.300 0.059 0.000 0.998 211 R CA -1.052 55.082 56.100 0.057 0.000 0.895 211 R CB 1.437 31.769 30.300 0.054 0.000 1.195 211 R HN 0.139 nan 8.270 nan 0.000 0.450 212 L N 3.900 125.151 121.223 0.047 0.000 2.455 212 L HA 0.272 4.612 4.340 -0.000 0.000 0.272 212 L C -0.080 176.823 176.870 0.055 0.000 1.174 212 L CA 0.339 55.206 54.840 0.044 0.000 0.869 212 L CB 0.255 42.333 42.059 0.032 0.000 1.130 212 L HN 0.424 nan 8.230 nan 0.000 0.474 213 I N 2.718 123.329 120.570 0.068 0.000 2.382 213 I HA 0.341 4.511 4.170 -0.000 0.000 0.286 213 I C 0.824 176.973 176.117 0.054 0.000 1.002 213 I CA -0.334 61.015 61.300 0.082 0.000 1.135 213 I CB 1.596 39.701 38.000 0.174 0.000 1.288 213 I HN 0.631 nan 8.210 nan 0.000 0.448 214 G N 4.272 113.089 108.800 0.028 0.000 2.572 214 G HA2 0.160 4.120 3.960 -0.000 0.000 0.261 214 G HA3 0.160 4.120 3.960 -0.000 0.000 0.261 214 G C 0.750 175.629 174.900 -0.034 0.000 1.197 214 G CA -0.373 44.723 45.100 -0.006 0.000 0.870 214 G HN 0.744 nan 8.290 nan 0.000 0.548 215 R N 0.664 121.106 120.500 -0.096 0.000 2.083 215 R HA -0.126 4.214 4.340 -0.000 0.000 0.237 215 R C 2.726 178.919 176.300 -0.179 0.000 1.137 215 R CA 1.761 57.738 56.100 -0.205 0.000 0.951 215 R CB -0.443 29.691 30.300 -0.276 0.000 0.851 215 R HN 0.540 nan 8.270 nan 0.000 0.434 216 A N 0.181 122.953 122.820 -0.081 0.000 1.972 216 A HA -0.095 4.225 4.320 -0.000 0.000 0.219 216 A C 2.226 179.839 177.584 0.050 0.000 1.169 216 A CA 1.473 53.513 52.037 0.006 0.000 0.635 216 A CB -0.356 18.678 19.000 0.057 0.000 0.810 216 A HN 0.242 nan 8.150 nan 0.000 0.446 217 V N 0.182 120.113 119.914 0.028 0.000 2.307 217 V HA -0.250 3.870 4.120 -0.000 0.000 0.245 217 V C 2.401 178.501 176.094 0.011 0.000 1.045 217 V CA 1.997 64.313 62.300 0.027 0.000 1.024 217 V CB -0.643 31.183 31.823 0.004 0.000 0.651 217 V HN 0.589 nan 8.190 nan 0.000 0.449 218 I N 0.550 121.118 120.570 -0.004 0.000 2.252 218 I HA -0.205 3.964 4.170 -0.000 0.000 0.245 218 I C 2.706 178.882 176.117 0.098 0.000 1.102 218 I CA 1.430 62.735 61.300 0.009 0.000 1.385 218 I CB -0.680 37.344 38.000 0.040 0.000 1.064 218 I HN 0.276 nan 8.210 nan 0.000 0.414 219 A N 0.620 123.521 122.820 0.134 0.000 1.908 219 A HA -0.216 4.104 4.320 -0.000 0.000 0.218 219 A C 2.385 180.097 177.584 0.214 0.000 1.181 219 A CA 2.546 54.790 52.037 0.345 0.000 0.627 219 A CB -1.155 18.085 19.000 0.401 0.000 0.818 219 A HN 0.399 nan 8.150 nan 0.000 0.445 220 T N -0.631 114.020 114.554 0.161 0.000 2.833 220 T HA -0.077 4.273 4.350 -0.000 0.000 0.269 220 T C 1.810 176.619 174.700 0.182 0.000 1.054 220 T CA 1.490 63.689 62.100 0.165 0.000 1.135 220 T CB -0.247 68.734 68.868 0.189 0.000 0.869 220 T HN 0.170 nan 8.240 nan 0.000 0.466 221 V N 1.302 121.304 119.914 0.148 0.000 2.407 221 V HA 0.032 4.152 4.120 -0.000 0.000 0.245 221 V C 2.750 178.899 176.094 0.092 0.000 1.041 221 V CA 1.437 63.818 62.300 0.136 0.000 1.040 221 V CB -0.870 30.933 31.823 -0.032 0.000 0.671 221 V HN 0.484 nan 8.190 nan 0.000 0.455 222 A N -1.330 121.539 122.820 0.081 0.000 2.168 222 A HA -0.109 4.211 4.320 -0.000 0.000 0.215 222 A C 1.319 178.932 177.584 0.048 0.000 1.152 222 A CA 0.330 52.408 52.037 0.069 0.000 0.716 222 A CB -0.511 18.560 19.000 0.118 0.000 0.794 222 A HN 0.647 nan 8.150 nan 0.000 0.465 223 Q N -0.629 119.208 119.800 0.062 0.000 2.325 223 Q HA -0.234 4.106 4.340 -0.000 0.000 0.346 223 Q C -0.935 175.061 176.000 -0.006 0.000 1.253 223 Q CA 1.042 56.862 55.803 0.027 0.000 1.050 223 Q CB -1.304 27.428 28.738 -0.009 0.000 1.291 223 Q HN 0.839 nan 8.270 nan 0.000 0.431 224 Q N 0.330 120.123 119.800 -0.012 0.000 2.313 224 Q HA 0.067 4.407 4.340 -0.000 0.000 0.260 224 Q C -0.901 174.998 176.000 -0.169 0.000 0.972 224 Q CA -0.612 55.152 55.803 -0.065 0.000 0.886 224 Q CB 1.160 29.869 28.738 -0.047 0.000 1.373 224 Q HN 0.266 nan 8.270 nan 0.000 0.416 225 D N 3.102 123.380 120.400 -0.204 0.000 2.685 225 D HA -0.090 4.550 4.640 -0.000 0.000 0.230 225 D C -0.281 175.751 176.300 -0.447 0.000 1.098 225 D CA 0.630 54.413 54.000 -0.362 0.000 1.246 225 D CB -0.161 40.511 40.800 -0.212 0.000 1.136 225 D HN 0.666 nan 8.370 nan 0.000 0.472 226 D N 0.164 120.189 120.400 -0.624 0.000 4.051 226 D HA -0.124 4.516 4.640 -0.000 0.000 0.224 226 D C 0.824 176.989 176.300 -0.225 0.000 1.327 226 D CA -0.485 53.270 54.000 -0.408 0.000 0.794 226 D CB -1.386 39.311 40.800 -0.173 0.000 1.621 226 D HN 0.181 nan 8.370 nan 0.000 0.649 227 F N 1.002 120.970 119.950 0.030 0.000 2.024 227 F HA -0.214 4.313 4.527 -0.000 0.000 0.296 227 F C 2.427 178.261 175.800 0.056 0.000 1.137 227 F CA 1.063 59.088 58.000 0.041 0.000 1.200 227 F CB -1.389 37.636 39.000 0.042 0.000 0.954 227 F HN -0.070 nan 8.300 nan 0.000 0.497 228 M N 0.769 120.767 119.600 0.663 0.000 2.195 228 M HA -0.192 4.288 4.480 -0.000 0.000 0.260 228 M C 2.112 178.529 176.300 0.196 0.000 1.066 228 M CA 1.632 57.127 55.300 0.324 0.000 1.089 228 M CB -1.504 31.266 32.600 0.284 0.000 1.377 228 M HN 0.471 nan 8.290 nan 0.000 0.411 229 K N 0.507 121.002 120.400 0.157 0.000 2.209 229 K HA -0.130 4.189 4.320 -0.000 0.000 0.204 229 K C 1.686 178.336 176.600 0.083 0.000 1.048 229 K CA 1.106 57.443 56.287 0.084 0.000 0.940 229 K CB 0.097 32.618 32.500 0.035 0.000 0.729 229 K HN 0.322 nan 8.250 nan 0.000 0.451 230 R N -0.161 120.405 120.500 0.111 0.000 2.317 230 R HA 0.079 4.419 4.340 -0.000 0.000 0.208 230 R C 1.068 177.453 176.300 0.141 0.000 0.914 230 R CA 0.060 56.224 56.100 0.107 0.000 1.060 230 R CB 0.706 31.066 30.300 0.100 0.000 1.015 230 R HN 0.041 nan 8.270 nan 0.000 0.498 231 V N -0.317 119.692 119.914 0.158 0.000 3.605 231 V HA 0.167 4.287 4.120 -0.000 0.000 0.284 231 V C 0.658 176.798 176.094 0.077 0.000 1.386 231 V CA 0.114 62.515 62.300 0.169 0.000 1.053 231 V CB 0.072 32.024 31.823 0.215 0.000 0.857 231 V HN 0.108 nan 8.190 nan 0.000 0.436 232 R N -0.243 120.300 120.500 0.071 0.000 2.912 232 R HA 0.692 5.032 4.340 -0.000 0.000 0.262 232 R C 0.199 176.521 176.300 0.035 0.000 1.057 232 R CA 0.511 56.635 56.100 0.039 0.000 0.981 232 R CB 2.020 32.345 30.300 0.042 0.000 1.201 232 R HN 0.322 nan 8.270 nan 0.000 0.484 233 G N 0.364 109.176 108.800 0.020 0.000 2.582 233 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.222 233 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.222 233 G C 0.143 175.050 174.900 0.013 0.000 1.311 233 G CA -0.112 44.998 45.100 0.017 0.000 0.915 233 G HN 0.533 nan 8.290 nan 0.000 0.528 234 S N -0.283 115.425 115.700 0.012 0.000 2.348 234 S HA 0.181 4.651 4.470 -0.000 0.000 0.219 234 S C 2.175 176.783 174.600 0.014 0.000 1.033 234 S CA 2.013 60.219 58.200 0.010 0.000 0.974 234 S CB -0.234 62.971 63.200 0.009 0.000 0.868 234 S HN 1.800 nan 8.310 nan 0.000 0.459 235 G N 0.645 109.457 108.800 0.020 0.000 3.337 235 G HA2 0.454 4.414 3.960 -0.000 0.000 0.246 235 G HA3 0.454 4.414 3.960 -0.000 0.000 0.246 235 G C 0.906 175.828 174.900 0.036 0.000 1.131 235 G CA 0.283 45.398 45.100 0.025 0.000 0.773 235 G HN 0.492 nan 8.290 nan 0.000 0.544 236 G N 1.167 109.991 108.800 0.039 0.000 2.833 236 G HA2 0.146 4.106 3.960 -0.000 0.000 0.186 236 G HA3 0.146 4.106 3.960 -0.000 0.000 0.186 236 G C 1.183 176.130 174.900 0.079 0.000 1.437 236 G CA 1.929 47.063 45.100 0.058 0.000 0.813 236 G HN 1.082 nan 8.290 nan 0.000 0.663 237 A N -2.504 120.372 122.820 0.093 0.000 2.736 237 A HA 0.420 4.740 4.320 -0.000 0.000 0.222 237 A C 1.752 179.400 177.584 0.106 0.000 1.267 237 A CA 0.865 52.986 52.037 0.139 0.000 1.026 237 A CB 0.257 19.409 19.000 0.252 0.000 1.281 237 A HN 0.402 nan 8.150 nan 0.000 0.577 238 R N 0.412 120.930 120.500 0.031 0.000 2.254 238 R HA 0.026 4.366 4.340 -0.000 0.000 0.193 238 R C 1.896 178.179 176.300 -0.029 0.000 0.929 238 R CA 1.530 57.608 56.100 -0.036 0.000 1.038 238 R CB 0.133 30.384 30.300 -0.080 0.000 1.009 238 R HN 0.491 nan 8.270 nan 0.000 0.512 239 S N -0.192 115.504 115.700 -0.006 0.000 2.439 239 S HA 0.042 4.512 4.470 -0.000 0.000 0.224 239 S C 1.837 176.439 174.600 0.004 0.000 1.029 239 S CA 0.246 58.441 58.200 -0.008 0.000 0.946 239 S CB -0.096 63.103 63.200 -0.002 0.000 0.797 239 S HN 0.279 nan 8.310 nan 0.000 0.504 240 I N 1.022 121.605 120.570 0.022 0.000 2.928 240 I HA 0.099 4.269 4.170 -0.000 0.000 0.266 240 I C 1.627 177.764 176.117 0.032 0.000 1.234 240 I CA 0.810 62.128 61.300 0.029 0.000 1.483 240 I CB -0.165 37.860 38.000 0.041 0.000 1.097 240 I HN 0.275 nan 8.210 nan 0.000 0.455 241 L N 0.110 121.351 121.223 0.031 0.000 2.640 241 L HA 0.130 4.470 4.340 -0.000 0.000 0.230 241 L C 2.432 179.298 176.870 -0.007 0.000 1.123 241 L CA 0.087 54.946 54.840 0.032 0.000 0.900 241 L CB -0.226 41.870 42.059 0.062 0.000 1.146 241 L HN 0.178 nan 8.230 nan 0.000 0.484 242 R N 1.902 122.388 120.500 -0.024 0.000 2.075 242 R HA -0.075 4.265 4.340 -0.000 0.000 0.232 242 R C -0.846 175.438 176.300 -0.028 0.000 1.126 242 R CA 1.096 57.166 56.100 -0.050 0.000 0.963 242 R CB -0.723 29.545 30.300 -0.054 0.000 0.858 242 R HN 0.175 nan 8.270 nan 0.000 0.435 243 P HA 0.024 nan 4.420 nan 0.000 0.258 243 P C -0.770 176.542 177.300 0.021 0.000 1.403 243 P CA 0.909 64.016 63.100 0.012 0.000 0.826 243 P CB 0.068 31.777 31.700 0.015 0.000 1.414 244 E N -1.447 118.764 120.200 0.018 0.000 2.715 244 E HA 0.246 4.596 4.350 -0.000 0.000 0.224 244 E C 1.052 177.668 176.600 0.027 0.000 0.962 244 E CA 0.188 56.606 56.400 0.032 0.000 1.145 244 E CB 0.434 30.160 29.700 0.043 0.000 1.083 244 E HN 0.177 nan 8.360 nan 0.000 0.506 245 G N 1.801 110.603 108.800 0.004 0.000 2.176 245 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.253 245 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.253 245 G C 0.310 175.161 174.900 -0.082 0.000 0.979 245 G CA 0.064 45.157 45.100 -0.011 0.000 0.641 245 G HN 0.236 nan 8.290 nan 0.000 0.530 246 I N 2.358 122.876 120.570 -0.087 0.000 2.441 246 I HA 0.515 4.685 4.170 -0.000 0.000 0.287 246 I C 1.074 177.084 176.117 -0.179 0.000 1.049 246 I CA -0.630 60.578 61.300 -0.153 0.000 1.381 246 I CB 0.828 38.778 38.000 -0.084 0.000 1.409 246 I HN 0.344 nan 8.210 nan 0.000 0.523 247 I N 3.952 124.384 120.570 -0.230 0.000 2.957 247 I HA 0.626 4.796 4.170 -0.000 0.000 0.310 247 I C -0.828 175.137 176.117 -0.253 0.000 1.063 247 I CA -0.928 60.233 61.300 -0.232 0.000 1.033 247 I CB 2.459 40.312 38.000 -0.246 0.000 1.230 247 I HN 0.397 nan 8.210 nan 0.000 0.447 248 I N 4.518 124.931 120.570 -0.262 0.000 2.714 248 I HA 0.286 4.456 4.170 -0.000 0.000 0.276 248 I C -0.649 175.327 176.117 -0.234 0.000 1.196 248 I CA -0.298 60.806 61.300 -0.326 0.000 1.068 248 I CB 1.206 38.891 38.000 -0.526 0.000 1.291 248 I HN 0.436 nan 8.210 nan 0.000 0.530 249 L N 4.166 125.284 121.223 -0.176 0.000 2.455 249 L HA 0.286 4.626 4.340 -0.000 0.000 0.272 249 L C 1.255 178.066 176.870 -0.098 0.000 1.174 249 L CA 0.194 54.960 54.840 -0.123 0.000 0.869 249 L CB 0.364 42.366 42.059 -0.095 0.000 1.130 249 L HN 0.593 nan 8.230 nan 0.000 0.474 250 G N 0.369 109.125 108.800 -0.074 0.000 2.882 250 G HA2 0.107 4.067 3.960 -0.000 0.000 0.164 250 G HA3 0.107 4.067 3.960 -0.000 0.000 0.164 250 G C 0.399 175.316 174.900 0.029 0.000 1.429 250 G CA 0.107 45.189 45.100 -0.030 0.000 1.059 250 G HN 0.756 nan 8.290 nan 0.000 0.581 251 H N -1.037 118.003 119.070 -0.050 0.000 2.430 251 H HA 0.301 4.857 4.556 -0.000 0.000 0.297 251 H C 1.227 176.534 175.328 -0.035 0.000 1.016 251 H CA 0.213 56.237 56.048 -0.040 0.000 1.294 251 H CB -0.147 29.592 29.762 -0.038 0.000 1.465 251 H HN 0.359 nan 8.280 nan 0.000 0.547 252 Q N 1.326 121.032 119.800 -0.157 0.000 2.386 252 Q HA 0.025 4.365 4.340 -0.000 0.000 0.282 252 Q C -0.469 175.431 176.000 -0.167 0.000 1.050 252 Q CA 0.429 56.115 55.803 -0.195 0.000 0.918 252 Q CB 0.696 29.393 28.738 -0.069 0.000 1.266 252 Q HN 0.460 nan 8.270 nan 0.000 0.423 258 V N 2.433 122.308 119.914 -0.064 0.000 2.252 258 V HA -0.322 3.798 4.120 -0.000 0.000 0.249 258 V C 2.400 178.477 176.094 -0.028 0.000 1.056 258 V CA 2.604 64.878 62.300 -0.042 0.000 1.022 258 V CB -0.773 31.015 31.823 -0.058 0.000 0.641 258 V HN 0.490 nan 8.190 nan 0.000 0.445 259 A N 0.308 123.108 122.820 -0.032 0.000 1.971 259 A HA -0.280 4.040 4.320 -0.000 0.000 0.222 259 A C 1.349 178.925 177.584 -0.014 0.000 1.182 259 A CA 2.014 54.039 52.037 -0.020 0.000 0.649 259 A CB -1.155 17.832 19.000 -0.021 0.000 0.818 259 A HN 0.664 nan 8.150 nan 0.000 0.458 260 N N 1.868 120.556 118.700 -0.021 0.000 2.491 260 N HA 0.002 4.742 4.740 -0.000 0.000 0.304 260 N C -0.502 175.003 175.510 -0.007 0.000 1.215 260 N CA 0.388 53.428 53.050 -0.016 0.000 1.155 260 N CB -0.328 38.139 38.487 -0.033 0.000 1.463 260 N HN 0.296 nan 8.380 nan 0.000 0.499 261 D N 0.943 121.344 120.400 0.001 0.000 3.008 261 D HA -0.026 4.614 4.640 -0.000 0.000 0.242 261 D C 0.898 177.205 176.300 0.011 0.000 1.222 261 D CA 0.030 54.034 54.000 0.007 0.000 0.883 261 D CB 0.025 40.830 40.800 0.009 0.000 1.110 261 D HN 0.499 nan 8.370 nan 0.000 0.455 262 L N -0.095 121.134 121.223 0.010 0.000 2.821 262 L HA -0.034 4.306 4.340 -0.000 0.000 0.254 262 L C 1.370 178.252 176.870 0.019 0.000 1.151 262 L CA 0.403 55.254 54.840 0.018 0.000 0.937 262 L CB -0.436 41.631 42.059 0.013 0.000 1.141 262 L HN 0.388 nan 8.230 nan 0.000 0.425 263 G N -0.887 107.923 108.800 0.017 0.000 2.195 263 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.246 263 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.246 263 G C 0.255 175.165 174.900 0.017 0.000 0.984 263 G CA 0.128 45.239 45.100 0.018 0.000 0.633 263 G HN 0.285 nan 8.290 nan 0.000 0.525 264 L N 1.004 122.234 121.223 0.012 0.000 2.439 264 L HA 0.506 4.846 4.340 -0.000 0.000 0.259 264 L C -1.758 175.119 176.870 0.012 0.000 1.129 264 L CA -2.164 52.683 54.840 0.011 0.000 0.803 264 L CB 0.728 42.786 42.059 -0.000 0.000 1.161 264 L HN -0.114 nan 8.230 nan 0.000 0.462 265 P HA 0.062 nan 4.420 nan 0.000 0.271 265 P C -0.886 176.423 177.300 0.016 0.000 1.220 265 P CA -0.295 62.816 63.100 0.019 0.000 0.768 265 P CB 0.612 32.326 31.700 0.023 0.000 0.848 266 V N 6.600 126.525 119.914 0.019 0.000 2.397 266 V HA 0.134 4.254 4.120 -0.000 0.000 0.262 266 V C -1.343 174.769 176.094 0.030 0.000 1.047 266 V CA -1.183 61.130 62.300 0.020 0.000 1.003 266 V CB -0.178 31.658 31.823 0.022 0.000 1.037 266 V HN 0.615 nan 8.190 nan 0.000 0.480 267 P HA 0.325 nan 4.420 nan 0.000 0.272 267 P C -0.316 177.040 177.300 0.093 0.000 1.240 267 P CA -0.281 62.846 63.100 0.045 0.000 0.791 267 P CB 1.495 33.217 31.700 0.036 0.000 0.978 268 R N -0.232 120.306 120.500 0.063 0.000 3.307 268 R HA 0.379 4.719 4.340 -0.000 0.000 0.227 268 R C 0.154 176.291 176.300 -0.272 0.000 1.645 268 R CA -1.005 55.120 56.100 0.042 0.000 1.015 268 R CB 0.454 30.726 30.300 -0.047 0.000 1.832 268 R HN 0.438 nan 8.270 nan 0.000 0.533 269 K N -0.022 119.907 120.400 -0.786 0.000 2.270 269 K HA 0.343 4.663 4.320 -0.000 0.000 0.276 269 K C 0.523 176.892 176.600 -0.385 0.000 1.023 269 K CA 0.309 55.991 56.287 -1.008 0.000 0.955 269 K CB 0.969 33.003 32.500 -0.778 0.000 0.975 269 K HN 0.668 nan 8.250 nan 0.000 0.471 270 G N 1.307 109.952 108.800 -0.258 0.000 2.396 270 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.242 270 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.242 270 G C -0.010 174.821 174.900 -0.114 0.000 1.069 270 G CA 0.320 45.320 45.100 -0.166 0.000 0.633 270 G HN 0.684 nan 8.290 nan 0.000 0.517 271 Q N -0.210 119.531 119.800 -0.098 0.000 2.260 271 Q HA 0.711 5.051 4.340 -0.000 0.000 0.238 271 Q C -0.336 175.656 176.000 -0.013 0.000 0.948 271 Q CA 0.024 55.803 55.803 -0.041 0.000 0.895 271 Q CB 2.556 31.276 28.738 -0.029 0.000 1.218 271 Q HN 0.585 nan 8.270 nan 0.000 0.470 272 V N 0.952 120.868 119.914 0.003 0.000 3.188 272 V HA 0.708 4.828 4.120 -0.000 0.000 0.305 272 V C -1.865 174.225 176.094 -0.006 0.000 1.232 272 V CA -0.662 61.630 62.300 -0.015 0.000 1.043 272 V CB 2.562 34.362 31.823 -0.039 0.000 1.068 272 V HN 0.512 nan 8.190 nan 0.000 0.439 273 V N 3.469 123.353 119.914 -0.049 0.000 2.888 273 V HA 0.986 5.106 4.120 -0.000 0.000 0.309 273 V C -0.295 175.746 176.094 -0.089 0.000 1.114 273 V CA 0.311 62.594 62.300 -0.027 0.000 0.940 273 V CB 1.897 33.710 31.823 -0.016 0.000 1.021 273 V HN 1.641 nan 8.190 nan 0.000 0.426 274 A N 4.489 127.289 122.820 -0.034 0.000 2.380 274 A HA 1.088 5.407 4.320 -0.000 0.000 0.315 274 A C -0.381 177.110 177.584 -0.155 0.000 1.101 274 A CA -0.022 51.954 52.037 -0.101 0.000 0.771 274 A CB 1.917 20.946 19.000 0.049 0.000 1.287 274 A HN 2.287 nan 8.150 nan 0.000 0.436 275 A N 0.945 123.553 122.820 -0.353 0.000 2.608 275 A HA 0.734 5.054 4.320 -0.000 0.000 0.292 275 A C -0.817 176.488 177.584 -0.466 0.000 1.066 275 A CA -0.611 51.169 52.037 -0.428 0.000 0.676 275 A CB 1.062 19.959 19.000 -0.171 0.000 1.277 275 A HN 0.995 nan 8.150 nan 0.000 0.413 276 R N 1.030 121.304 120.500 -0.376 0.000 2.295 276 R HA 0.647 4.987 4.340 -0.000 0.000 0.324 276 R C -0.799 175.472 176.300 -0.048 0.000 0.968 276 R CA -0.216 55.780 56.100 -0.174 0.000 0.837 276 R CB 1.008 31.281 30.300 -0.045 0.000 1.133 276 R HN 1.112 nan 8.270 nan 0.000 0.450 277 V N 1.751 121.658 119.914 -0.012 0.000 3.113 277 V HA 0.849 4.969 4.120 -0.000 0.000 0.316 277 V C -0.389 175.884 176.094 0.299 0.000 1.125 277 V CA -0.783 61.586 62.300 0.115 0.000 1.026 277 V CB 1.821 33.702 31.823 0.095 0.000 1.080 277 V HN 0.574 nan 8.190 nan 0.000 0.444 278 V N -2.490 117.668 119.914 0.406 0.000 3.087 278 V HA 0.783 4.903 4.120 -0.000 0.000 0.306 278 V C -2.957 173.186 176.094 0.082 0.000 1.187 278 V CA -2.179 60.326 62.300 0.342 0.000 0.999 278 V CB 1.982 33.880 31.823 0.125 0.000 1.049 278 V HN 0.904 nan 8.190 nan 0.000 0.431 279 P HA 0.379 nan 4.420 nan 0.000 0.268 279 P C -0.535 176.575 177.300 -0.318 0.000 1.205 279 P CA 0.377 63.021 63.100 -0.760 0.000 0.771 279 P CB 1.277 32.463 31.700 -0.857 0.000 0.858 280 A N 3.241 125.907 122.820 -0.255 0.000 2.318 280 A HA 0.423 4.743 4.320 -0.000 0.000 0.317 280 A C 0.539 178.051 177.584 -0.119 0.000 1.159 280 A CA -0.711 51.249 52.037 -0.128 0.000 0.799 280 A CB 0.577 19.541 19.000 -0.059 0.000 1.194 280 A HN 0.638 nan 8.150 nan 0.000 0.479 281 D N 2.017 122.363 120.400 -0.091 0.000 2.228 281 D HA -0.014 4.626 4.640 -0.000 0.000 0.259 281 D C 0.307 176.575 176.300 -0.054 0.000 1.249 281 D CA -0.313 53.643 54.000 -0.074 0.000 0.997 281 D CB 0.155 40.921 40.800 -0.057 0.000 1.151 281 D HN 0.663 nan 8.370 nan 0.000 0.536 282 E N -1.304 118.871 120.200 -0.042 0.000 2.408 282 E HA 0.277 4.627 4.350 -0.000 0.000 0.259 282 E C 1.049 177.636 176.600 -0.023 0.000 1.110 282 E CA 0.296 56.678 56.400 -0.030 0.000 0.929 282 E CB 0.339 30.025 29.700 -0.025 0.000 0.971 282 E HN 0.620 nan 8.360 nan 0.000 0.438 283 G N 3.717 112.507 108.800 -0.016 0.000 5.059 283 G HA2 -0.468 3.492 3.960 -0.000 0.000 0.336 283 G HA3 -0.468 3.492 3.960 -0.000 0.000 0.336 283 G C 0.125 175.019 174.900 -0.010 0.000 1.364 283 G CA 0.482 45.576 45.100 -0.011 0.000 1.020 283 G HN 1.048 nan 8.290 nan 0.000 0.807 284 D N 0.888 121.281 120.400 -0.013 0.000 3.478 284 D HA -0.201 4.439 4.640 -0.000 0.000 0.219 284 D C 1.242 177.541 176.300 -0.002 0.000 1.143 284 D CA 1.567 55.561 54.000 -0.011 0.000 1.047 284 D CB -0.752 40.038 40.800 -0.017 0.000 0.820 284 D HN 0.889 nan 8.370 nan 0.000 0.393 285 Q N 2.362 122.162 119.800 -0.000 0.000 2.250 285 Q HA -0.288 4.052 4.340 -0.000 0.000 0.218 285 Q C 0.329 176.334 176.000 0.008 0.000 1.021 285 Q CA 1.719 57.524 55.803 0.004 0.000 0.933 285 Q CB 0.133 28.874 28.738 0.005 0.000 0.993 285 Q HN 0.573 nan 8.270 nan 0.000 0.415 286 R N 1.224 121.730 120.500 0.011 0.000 2.643 286 R HA 0.103 4.442 4.340 -0.000 0.000 0.270 286 R C -0.127 176.184 176.300 0.019 0.000 1.061 286 R CA -0.161 55.950 56.100 0.017 0.000 1.107 286 R CB 0.291 30.605 30.300 0.023 0.000 0.999 286 R HN 0.287 nan 8.270 nan 0.000 0.460 287 Q N 1.026 120.839 119.800 0.022 0.000 2.274 287 Q HA -0.005 4.335 4.340 -0.000 0.000 0.280 287 Q C -0.079 175.941 176.000 0.033 0.000 1.047 287 Q CA 0.677 56.494 55.803 0.024 0.000 0.907 287 Q CB 1.048 29.799 28.738 0.023 0.000 1.171 287 Q HN 0.439 nan 8.270 nan 0.000 0.381 288 T N 0.872 115.447 114.554 0.034 0.000 2.885 288 T HA 0.736 5.086 4.350 -0.000 0.000 0.285 288 T C -1.303 173.432 174.700 0.058 0.000 1.019 288 T CA -0.497 61.634 62.100 0.051 0.000 1.010 288 T CB 1.259 70.150 68.868 0.037 0.000 1.022 288 T HN 0.607 nan 8.240 nan 0.000 0.466 289 A N 3.220 126.095 122.820 0.090 0.000 2.413 289 A HA 0.757 5.077 4.320 -0.000 0.000 0.307 289 A C -0.556 177.110 177.584 0.138 0.000 1.087 289 A CA -0.918 51.169 52.037 0.084 0.000 0.750 289 A CB 1.231 20.266 19.000 0.057 0.000 1.296 289 A HN 0.925 nan 8.150 nan 0.000 0.423 290 E N 2.178 122.443 120.200 0.109 0.000 2.156 290 E HA 0.598 4.948 4.350 -0.000 0.000 0.279 290 E C -0.603 176.067 176.600 0.117 0.000 0.965 290 E CA -0.637 55.850 56.400 0.146 0.000 0.789 290 E CB 1.112 30.865 29.700 0.089 0.000 1.098 290 E HN 0.539 nan 8.360 nan 0.000 0.397 291 I N 1.761 122.430 120.570 0.165 0.000 4.682 291 I HA -0.084 4.086 4.170 -0.000 0.000 0.229 291 I C 2.264 178.414 176.117 0.055 0.000 0.980 291 I CA -0.294 61.030 61.300 0.041 0.000 1.588 291 I CB -0.248 37.683 38.000 -0.116 0.000 1.448 291 I HN 0.579 nan 8.210 nan 0.000 0.457 292 Q N 0.465 120.315 119.800 0.084 0.000 1.984 292 Q HA 0.005 4.345 4.340 -0.000 0.000 0.196 292 Q C 1.751 177.805 176.000 0.089 0.000 0.975 292 Q CA 1.733 57.579 55.803 0.072 0.000 0.827 292 Q CB -0.053 28.729 28.738 0.074 0.000 0.894 292 Q HN 0.697 nan 8.270 nan 0.000 0.438 293 G N -0.685 108.196 108.800 0.135 0.000 2.735 293 G HA2 0.137 4.097 3.960 -0.000 0.000 0.204 293 G HA3 0.137 4.097 3.960 -0.000 0.000 0.204 293 G C 0.328 175.285 174.900 0.094 0.000 1.218 293 G CA -0.434 44.721 45.100 0.092 0.000 0.612 293 G HN -0.013 nan 8.290 nan 0.000 0.913 294 R N -0.192 120.388 120.500 0.133 0.000 2.919 294 R HA 0.477 4.817 4.340 -0.000 0.000 0.284 294 R C -0.250 176.064 176.300 0.025 0.000 1.104 294 R CA -0.068 56.026 56.100 -0.011 0.000 1.207 294 R CB 0.270 30.428 30.300 -0.237 0.000 1.162 294 R HN 0.027 nan 8.270 nan 0.000 0.561 295 R N 0.624 121.028 120.500 -0.160 0.000 2.320 295 R HA 0.205 4.545 4.340 -0.000 0.000 0.319 295 R C -1.657 174.560 176.300 -0.138 0.000 0.969 295 R CA -0.244 55.831 56.100 -0.043 0.000 0.857 295 R CB 0.404 30.673 30.300 -0.052 0.000 1.160 295 R HN 0.373 nan 8.270 nan 0.000 0.491 296 W N 2.954 124.246 121.300 -0.014 0.000 2.485 296 W HA 0.802 5.462 4.660 -0.000 0.000 0.364 296 W C -0.226 176.284 176.519 -0.016 0.000 1.171 296 W CA -0.597 56.738 57.345 -0.016 0.000 1.304 296 W CB 1.412 30.859 29.460 -0.021 0.000 1.335 296 W HN 0.600 nan 8.180 nan 0.000 0.643 297 A N 0.076 123.045 122.820 0.249 0.000 2.574 297 A HA 0.592 4.912 4.320 -0.000 0.000 0.297 297 A C -1.418 176.238 177.584 0.121 0.000 1.062 297 A CA -0.899 51.218 52.037 0.133 0.000 0.686 297 A CB 0.683 19.727 19.000 0.073 0.000 1.285 297 A HN 0.412 nan 8.150 nan 0.000 0.403 298 V N 2.220 122.179 119.914 0.074 0.000 2.475 298 V HA 0.297 4.417 4.120 -0.000 0.000 0.292 298 V C 1.335 177.464 176.094 0.058 0.000 1.003 298 V CA 0.657 62.988 62.300 0.052 0.000 1.120 298 V CB -0.374 31.468 31.823 0.032 0.000 0.937 298 V HN 1.353 nan 8.190 nan 0.000 0.476 299 A N 5.836 128.696 122.820 0.066 0.000 2.521 299 A HA 0.404 4.724 4.320 -0.000 0.000 0.237 299 A C 0.001 177.617 177.584 0.054 0.000 1.087 299 A CA -0.008 52.068 52.037 0.064 0.000 0.777 299 A CB 0.269 19.312 19.000 0.072 0.000 1.035 299 A HN 0.696 nan 8.150 nan 0.000 0.510 300 V N 3.065 123.006 119.914 0.046 0.000 2.555 300 V HA 0.388 4.508 4.120 -0.000 0.000 0.302 300 V C -2.048 174.069 176.094 0.039 0.000 1.038 300 V CA -1.490 60.833 62.300 0.039 0.000 0.887 300 V CB 1.782 33.623 31.823 0.029 0.000 0.991 300 V HN 0.904 nan 8.190 nan 0.000 0.434 301 P HA 0.070 nan 4.420 nan 0.000 0.255 301 P C 0.741 178.057 177.300 0.028 0.000 1.161 301 P CA 1.580 64.701 63.100 0.035 0.000 0.768 301 P CB 0.406 32.123 31.700 0.028 0.000 0.746 302 G N 3.021 111.838 108.800 0.029 0.000 2.612 302 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.200 302 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.200 302 G C -0.172 174.743 174.900 0.024 0.000 1.053 302 G CA -0.345 44.768 45.100 0.023 0.000 0.707 302 G HN 0.509 nan 8.290 nan 0.000 0.497 303 D N 3.622 124.039 120.400 0.028 0.000 2.474 303 D HA 0.370 5.010 4.640 -0.000 0.000 0.232 303 D C -1.568 174.751 176.300 0.032 0.000 1.177 303 D CA 0.034 54.050 54.000 0.028 0.000 0.876 303 D CB 0.524 41.345 40.800 0.035 0.000 1.208 303 D HN 0.360 nan 8.370 nan 0.000 0.464 304 P HA 0.144 nan 4.420 nan 0.000 0.276 304 P C -0.047 177.279 177.300 0.044 0.000 1.230 304 P CA -0.242 62.876 63.100 0.030 0.000 0.776 304 P CB 0.606 32.319 31.700 0.021 0.000 0.888 305 I N 2.910 123.506 120.570 0.045 0.000 2.581 305 I HA 0.069 4.239 4.170 -0.000 0.000 0.285 305 I C 0.200 176.353 176.117 0.061 0.000 1.129 305 I CA 0.229 61.562 61.300 0.054 0.000 1.397 305 I CB 0.275 38.303 38.000 0.046 0.000 1.399 305 I HN 0.058 nan 8.210 nan 0.000 0.537 306 V N 6.064 126.029 119.914 0.086 0.000 2.760 306 V HA 0.202 4.322 4.120 -0.000 0.000 0.309 306 V C 0.081 176.254 176.094 0.131 0.000 1.077 306 V CA -0.945 61.420 62.300 0.107 0.000 0.910 306 V CB 1.900 33.798 31.823 0.126 0.000 1.008 306 V HN 0.727 nan 8.190 nan 0.000 0.424 307 E N 2.453 122.715 120.200 0.103 0.000 2.459 307 E HA 0.374 4.724 4.350 -0.000 0.000 0.264 307 E C -0.011 176.631 176.600 0.070 0.000 1.055 307 E CA 0.383 56.822 56.400 0.066 0.000 0.957 307 E CB 0.957 30.688 29.700 0.051 0.000 0.952 307 E HN 0.918 nan 8.360 nan 0.000 0.448 308 A N 4.351 127.112 122.820 -0.098 0.000 2.309 308 A HA 0.683 5.003 4.320 -0.000 0.000 0.317 308 A C -2.375 175.010 177.584 -0.332 0.000 1.134 308 A CA -1.318 50.481 52.037 -0.396 0.000 0.866 308 A CB 1.188 19.893 19.000 -0.490 0.000 1.329 308 A HN 0.654 nan 8.150 nan 0.000 0.477 309 P HA 0.523 nan 4.420 nan 0.000 0.332 309 P C -0.794 176.366 177.300 -0.234 0.000 1.298 309 P CA -0.322 62.609 63.100 -0.281 0.000 0.755 309 P CB 1.071 32.604 31.700 -0.279 0.000 1.465 310 V N -1.048 118.772 119.914 -0.157 0.000 3.001 310 V HA 0.456 4.576 4.120 -0.000 0.000 0.314 310 V C -0.226 175.804 176.094 -0.108 0.000 1.099 310 V CA -1.044 61.181 62.300 -0.126 0.000 0.989 310 V CB 2.094 33.867 31.823 -0.082 0.000 1.040 310 V HN 0.341 nan 8.190 nan 0.000 0.434 311 V N 0.000 119.855 119.914 -0.099 0.000 2.409 311 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 311 V CA 0.000 62.252 62.300 -0.080 0.000 1.235 311 V CB 0.000 31.772 31.823 -0.085 0.000 1.184 311 V HN 0.000 nan 8.190 nan 0.000 0.556