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 3i3w_1_B DATA FIRST_RESID 3 DATA SEQUENCE KYFGTDGIRG EVANSTITVE FTQKLGNAVG SLINQKNYPK FVIVGQDTRS DATA SEQUENCE SGGFLKFALV SGLNAAGIDV LDLGVVPTPV VAFXTVKHRA AAGFVITAXH DATA SEQUENCE NKFTDNGIKL FSSNGFKLDD ALEEEVEDXI DGDFIYQPQF KFGSYKILAN DATA SEQUENCE AIDEYIESIY SRFAKFVNYK GKVVVDCAHG AASHNFEALL DKFGINYVSI DATA SEQUENCE ASNPDGLNIN VGCGATCVSN IKKAVKEQKA DLGISLDGDA DRIIIVDENG DATA SEQUENCE QEIDGDGILN ILAQYSDICG GTNGIVGTQX TNXSYENHYR ANKIPFIRSK DATA SEQUENCE VGDRYVLEDL VKYGYKIGGE SSGHVINLNF GTTGDGLFTA IQLLAIFSQA DATA SEQUENCE DKPVSEFKLQ GELXQQTLIN VPLTKKVARE DLQKVASDVN DVEKRLGNRG DATA SEQUENCE RVLLRPSGTE PVLRVXVEAD DKSLATNEAE YLVEKVKQKL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.368 176.600 -0.387 0.000 0.988 3 K CA 0.000 56.093 56.287 -0.323 0.000 0.838 3 K CB 0.000 32.438 32.500 -0.103 0.000 1.064 4 Y N 2.155 122.508 120.300 0.088 0.000 2.500 4 Y HA 0.161 4.711 4.550 0.000 0.000 0.284 4 Y C 1.224 177.053 175.900 -0.119 0.000 1.118 4 Y CA -0.014 58.060 58.100 -0.042 0.000 1.241 4 Y CB 0.158 38.636 38.460 0.030 0.000 1.171 4 Y HN 0.454 nan 8.280 nan 0.000 0.540 5 F N 0.115 120.163 119.950 0.164 0.000 2.078 5 F HA 0.345 4.872 4.527 0.000 0.000 0.282 5 F C 1.944 177.758 175.800 0.023 0.000 1.246 5 F CA 1.294 59.342 58.000 0.080 0.000 1.116 5 F CB -1.011 38.026 39.000 0.061 0.000 0.995 5 F HN 0.114 nan 8.300 nan 0.000 0.499 6 G N -0.288 108.660 108.800 0.246 0.000 2.641 6 G HA2 -0.313 3.648 3.960 0.000 0.000 0.254 6 G HA3 -0.313 3.648 3.960 0.000 0.000 0.254 6 G C 0.021 174.973 174.900 0.086 0.000 1.315 6 G CA -0.194 44.973 45.100 0.111 0.000 0.907 6 G HN 0.594 nan 8.290 nan 0.000 0.572 7 T N 0.518 115.104 114.554 0.053 0.000 2.866 7 T HA 0.355 4.706 4.350 0.000 0.000 0.293 7 T C 1.199 175.925 174.700 0.043 0.000 1.005 7 T CA 1.927 64.053 62.100 0.044 0.000 1.162 7 T CB -0.313 68.581 68.868 0.042 0.000 0.968 7 T HN 1.201 nan 8.240 nan 0.000 0.530 8 D N 2.638 123.062 120.400 0.040 0.000 3.328 8 D HA -0.153 4.488 4.640 0.000 0.000 0.215 8 D C 0.529 176.858 176.300 0.048 0.000 1.170 8 D CA 2.487 56.511 54.000 0.039 0.000 2.173 8 D CB -1.631 39.189 40.800 0.033 0.000 1.262 8 D HN 1.587 nan 8.370 nan 0.000 0.512 9 G N 0.776 109.618 108.800 0.069 0.000 3.110 9 G HA2 0.101 4.061 3.960 0.000 0.000 0.506 9 G HA3 0.101 4.061 3.960 0.000 0.000 0.506 9 G C 0.112 174.994 174.900 -0.031 0.000 1.077 9 G CA -0.200 44.978 45.100 0.131 0.000 0.960 9 G HN 1.227 nan 8.290 nan 0.000 0.434 10 I N 0.266 120.736 120.570 -0.168 0.000 7.576 10 I HA -0.237 3.933 4.170 0.000 0.000 0.126 10 I C 0.392 176.435 176.117 -0.123 0.000 1.681 10 I CA 1.730 62.901 61.300 -0.214 0.000 2.287 10 I CB -0.338 37.499 38.000 -0.271 0.000 3.377 10 I HN 1.071 nan 8.210 nan 0.000 0.239 11 R N 4.258 124.684 120.500 -0.124 0.000 3.070 11 R HA 0.631 4.971 4.340 0.000 0.000 0.249 11 R C -0.774 175.464 176.300 -0.103 0.000 1.124 11 R CA 0.018 56.062 56.100 -0.095 0.000 1.111 11 R CB 1.738 32.000 30.300 -0.063 0.000 1.268 11 R HN 0.825 nan 8.270 nan 0.000 0.466 12 G N 1.917 110.656 108.800 -0.101 0.000 2.451 12 G HA2 0.157 4.117 3.960 0.000 0.000 0.292 12 G HA3 0.157 4.117 3.960 0.000 0.000 0.292 12 G C -1.630 173.220 174.900 -0.084 0.000 1.427 12 G CA -0.868 44.175 45.100 -0.095 0.000 0.792 12 G HN 0.578 nan 8.290 nan 0.000 0.498 13 E N -0.209 119.945 120.200 -0.077 0.000 2.414 13 E HA 0.287 4.638 4.350 0.000 0.000 0.263 13 E C 0.271 176.848 176.600 -0.037 0.000 1.000 13 E CA -0.385 55.974 56.400 -0.067 0.000 0.914 13 E CB 0.784 30.443 29.700 -0.068 0.000 0.948 13 E HN 0.256 nan 8.360 nan 0.000 0.444 14 V N 4.277 124.185 119.914 -0.009 0.000 2.529 14 V HA 0.119 4.239 4.120 0.000 0.000 0.292 14 V C 0.929 177.057 176.094 0.057 0.000 1.028 14 V CA 1.056 63.386 62.300 0.051 0.000 1.074 14 V CB 0.199 32.094 31.823 0.119 0.000 0.958 14 V HN 1.001 nan 8.190 nan 0.000 0.481 15 A N 4.528 127.386 122.820 0.064 0.000 2.887 15 A HA -0.203 4.118 4.320 0.000 0.000 0.257 15 A C 1.036 178.628 177.584 0.014 0.000 1.372 15 A CA 1.307 53.371 52.037 0.046 0.000 0.879 15 A CB -1.911 17.118 19.000 0.049 0.000 1.082 15 A HN 0.975 nan 8.150 nan 0.000 0.703 16 N N -1.531 117.168 118.700 -0.003 0.000 2.286 16 N HA 0.319 5.059 4.740 0.000 0.000 0.245 16 N C -0.199 175.292 175.510 -0.033 0.000 1.363 16 N CA 1.165 54.204 53.050 -0.017 0.000 0.822 16 N CB 0.631 39.105 38.487 -0.022 0.000 1.345 16 N HN 0.862 nan 8.380 nan 0.000 0.494 17 S N -2.308 113.368 115.700 -0.040 0.000 3.287 17 S HA 0.364 4.834 4.470 0.000 0.000 0.324 17 S C 0.373 174.914 174.600 -0.099 0.000 1.205 17 S CA 0.054 58.211 58.200 -0.072 0.000 1.020 17 S CB 0.226 63.373 63.200 -0.088 0.000 1.398 17 S HN -0.021 nan 8.310 nan 0.000 0.679 18 T N 2.320 116.763 114.554 -0.185 0.000 3.067 18 T HA 0.287 4.637 4.350 0.000 0.000 0.257 18 T C 0.591 175.041 174.700 -0.418 0.000 1.105 18 T CA 0.280 62.170 62.100 -0.349 0.000 1.104 18 T CB -0.261 68.291 68.868 -0.527 0.000 0.925 18 T HN 0.442 nan 8.240 nan 0.000 0.498 19 I N 4.714 125.149 120.570 -0.225 0.000 2.397 19 I HA 0.133 4.304 4.170 0.000 0.000 0.291 19 I C 0.985 177.120 176.117 0.030 0.000 1.125 19 I CA 0.140 61.383 61.300 -0.096 0.000 1.961 19 I CB -2.154 35.800 38.000 -0.076 0.000 1.508 19 I HN 0.204 nan 8.210 nan 0.000 0.886 20 T N -1.161 113.445 114.554 0.087 0.000 2.940 20 T HA 0.365 4.715 4.350 0.000 0.000 0.288 20 T C 1.052 175.879 174.700 0.211 0.000 1.033 20 T CA -0.633 61.557 62.100 0.150 0.000 1.033 20 T CB 2.819 71.756 68.868 0.116 0.000 1.079 20 T HN 0.019 nan 8.240 nan 0.000 0.496 21 V N 1.130 121.181 119.914 0.228 0.000 2.720 21 V HA -0.088 4.032 4.120 0.000 0.000 0.256 21 V C 1.989 178.165 176.094 0.136 0.000 1.082 21 V CA 2.069 64.505 62.300 0.227 0.000 1.101 21 V CB -0.907 31.052 31.823 0.226 0.000 0.693 21 V HN 0.956 nan 8.190 nan 0.000 0.479 22 E N -0.794 119.480 120.200 0.123 0.000 2.190 22 E HA -0.036 4.315 4.350 0.000 0.000 0.191 22 E C 1.717 178.369 176.600 0.087 0.000 0.978 22 E CA 1.065 57.514 56.400 0.082 0.000 0.839 22 E CB -0.302 29.438 29.700 0.067 0.000 0.787 22 E HN 0.728 nan 8.360 nan 0.000 0.473 23 F N 1.242 121.184 119.950 -0.013 0.000 2.163 23 F HA -0.126 4.401 4.527 0.000 0.000 0.297 23 F C 1.887 177.633 175.800 -0.091 0.000 1.094 23 F CA 1.364 59.322 58.000 -0.070 0.000 1.290 23 F CB -0.282 38.668 39.000 -0.083 0.000 1.017 23 F HN -0.127 nan 8.300 nan 0.000 0.483 24 T N 0.209 114.785 114.554 0.037 0.000 2.821 24 T HA -0.223 4.127 4.350 0.000 0.000 0.267 24 T C 1.867 176.467 174.700 -0.167 0.000 1.046 24 T CA 1.553 63.603 62.100 -0.084 0.000 1.139 24 T CB -0.348 68.556 68.868 0.060 0.000 0.871 24 T HN 0.448 nan 8.240 nan 0.000 0.454 25 Q N 0.557 120.313 119.800 -0.073 0.000 2.079 25 Q HA -0.152 4.188 4.340 0.000 0.000 0.200 25 Q C 2.283 178.275 176.000 -0.014 0.000 0.974 25 Q CA 1.350 57.144 55.803 -0.015 0.000 0.840 25 Q CB -0.026 28.737 28.738 0.042 0.000 0.898 25 Q HN 0.153 nan 8.270 nan 0.000 0.430 26 K N 0.448 120.796 120.400 -0.085 0.000 2.148 26 K HA -0.130 4.190 4.320 0.000 0.000 0.204 26 K C 1.865 178.262 176.600 -0.338 0.000 1.050 26 K CA 0.796 57.002 56.287 -0.135 0.000 0.942 26 K CB -0.490 31.927 32.500 -0.139 0.000 0.724 26 K HN 0.261 nan 8.250 nan 0.000 0.446 27 L N -0.013 120.894 121.223 -0.528 0.000 2.017 27 L HA 0.039 4.379 4.340 0.000 0.000 0.208 27 L C 2.057 178.774 176.870 -0.255 0.000 1.073 27 L CA 2.374 56.921 54.840 -0.489 0.000 0.745 27 L CB -1.170 40.502 42.059 -0.645 0.000 0.894 27 L HN 0.252 nan 8.230 nan 0.000 0.432 28 G N -0.729 107.910 108.800 -0.269 0.000 2.440 28 G HA2 -0.405 3.555 3.960 0.000 0.000 0.218 28 G HA3 -0.405 3.555 3.960 0.000 0.000 0.218 28 G C 1.487 176.254 174.900 -0.222 0.000 1.154 28 G CA 1.039 45.973 45.100 -0.278 0.000 0.767 28 G HN 0.535 nan 8.290 nan 0.000 0.552 29 N N 0.762 119.289 118.700 -0.287 0.000 2.188 29 N HA 0.062 4.803 4.740 0.000 0.000 0.184 29 N C 2.382 177.691 175.510 -0.335 0.000 1.018 29 N CA 1.480 54.267 53.050 -0.439 0.000 0.858 29 N CB -0.317 37.597 38.487 -0.954 0.000 0.989 29 N HN 0.238 nan 8.380 nan 0.000 0.426 30 A N -0.161 122.500 122.820 -0.265 0.000 1.902 30 A HA -0.052 4.268 4.320 0.000 0.000 0.217 30 A C 2.297 179.834 177.584 -0.080 0.000 1.181 30 A CA 1.461 53.395 52.037 -0.172 0.000 0.623 30 A CB -0.792 18.115 19.000 -0.155 0.000 0.818 30 A HN 0.176 nan 8.150 nan 0.000 0.443 31 V N -0.154 119.750 119.914 -0.017 0.000 2.515 31 V HA -0.128 3.992 4.120 0.000 0.000 0.250 31 V C 2.746 178.875 176.094 0.059 0.000 1.058 31 V CA 1.737 64.088 62.300 0.085 0.000 1.064 31 V CB -1.284 30.718 31.823 0.299 0.000 0.675 31 V HN 0.607 nan 8.190 nan 0.000 0.461 32 G N -0.574 108.226 108.800 -0.001 0.000 2.408 32 G HA2 -0.202 3.759 3.960 0.000 0.000 0.217 32 G HA3 -0.202 3.759 3.960 0.000 0.000 0.217 32 G C 1.828 176.700 174.900 -0.047 0.000 1.150 32 G CA 1.093 46.183 45.100 -0.017 0.000 0.776 32 G HN 0.510 nan 8.290 nan 0.000 0.542 33 S N 0.392 116.035 115.700 -0.095 0.000 2.383 33 S HA 0.023 4.493 4.470 0.000 0.000 0.227 33 S C 2.279 176.836 174.600 -0.072 0.000 1.026 33 S CA 0.603 58.744 58.200 -0.098 0.000 0.981 33 S CB -0.193 62.929 63.200 -0.130 0.000 0.818 33 S HN 0.303 nan 8.310 nan 0.000 0.472 34 L N 0.973 122.164 121.223 -0.053 0.000 2.093 34 L HA -0.078 4.263 4.340 0.000 0.000 0.208 34 L C 2.152 178.973 176.870 -0.083 0.000 1.085 34 L CA 1.035 55.841 54.840 -0.056 0.000 0.755 34 L CB -0.561 41.486 42.059 -0.020 0.000 0.904 34 L HN 0.309 nan 8.230 nan 0.000 0.435 35 I N -0.075 120.488 120.570 -0.013 0.000 2.179 35 I HA -0.307 3.863 4.170 0.000 0.000 0.242 35 I C 2.227 178.310 176.117 -0.056 0.000 1.088 35 I CA 1.208 62.523 61.300 0.025 0.000 1.357 35 I CB -0.488 37.587 38.000 0.125 0.000 1.051 35 I HN 0.361 nan 8.210 nan 0.000 0.409 36 N N 0.655 119.328 118.700 -0.045 0.000 2.120 36 N HA -0.258 4.482 4.740 0.000 0.000 0.188 36 N C 1.802 177.256 175.510 -0.093 0.000 1.024 36 N CA 1.313 54.330 53.050 -0.054 0.000 0.852 36 N CB -0.432 38.025 38.487 -0.050 0.000 1.003 36 N HN 0.499 nan 8.380 nan 0.000 0.424 37 Q N 1.027 120.758 119.800 -0.115 0.000 2.084 37 Q HA -0.055 4.285 4.340 0.000 0.000 0.202 37 Q C 1.071 176.956 176.000 -0.190 0.000 0.978 37 Q CA 1.341 57.068 55.803 -0.126 0.000 0.844 37 Q CB 0.101 28.772 28.738 -0.111 0.000 0.898 37 Q HN 0.236 nan 8.270 nan 0.000 0.426 38 K N 0.200 120.404 120.400 -0.327 0.000 2.487 38 K HA 0.001 4.321 4.320 0.000 0.000 0.192 38 K C 0.245 176.541 176.600 -0.507 0.000 1.027 38 K CA 0.393 56.343 56.287 -0.562 0.000 1.054 38 K CB 0.192 32.014 32.500 -1.131 0.000 0.824 38 K HN 0.225 nan 8.250 nan 0.000 0.510 39 N N 0.356 118.898 118.700 -0.264 0.000 2.754 39 N HA -0.198 4.542 4.740 0.000 0.000 0.248 39 N C -1.202 174.339 175.510 0.051 0.000 1.093 39 N CA 0.549 53.547 53.050 -0.086 0.000 0.699 39 N CB -1.258 37.200 38.487 -0.049 0.000 1.016 39 N HN 0.129 nan 8.380 nan 0.000 0.552 40 Y N -0.253 120.055 120.300 0.014 0.000 2.289 40 Y HA 0.461 5.011 4.550 0.001 0.000 0.332 40 Y C -1.328 174.597 175.900 0.041 0.000 1.324 40 Y CA -2.231 55.884 58.100 0.025 0.000 1.478 40 Y CB -0.553 37.922 38.460 0.024 0.000 1.378 40 Y HN 0.050 nan 8.280 nan 0.000 0.558 41 P HA 0.025 nan 4.420 nan 0.000 0.262 41 P C -0.688 176.732 177.300 0.200 0.000 1.182 41 P CA 0.167 63.373 63.100 0.177 0.000 0.761 41 P CB 0.301 32.105 31.700 0.173 0.000 0.795 42 K N 2.922 123.426 120.400 0.174 0.000 3.006 42 K HA 0.218 4.539 4.320 0.000 0.000 0.265 42 K C -0.527 176.230 176.600 0.262 0.000 1.279 42 K CA 0.072 56.461 56.287 0.169 0.000 1.229 42 K CB -0.661 31.906 32.500 0.112 0.000 1.555 42 K HN 0.394 nan 8.250 nan 0.000 0.300 43 F N 0.496 120.486 119.950 0.067 0.000 2.605 43 F HA 0.302 4.830 4.527 0.001 0.000 0.320 43 F C -1.138 174.708 175.800 0.077 0.000 1.159 43 F CA -1.168 56.867 58.000 0.058 0.000 0.999 43 F CB 1.138 40.158 39.000 0.034 0.000 1.258 43 F HN -0.111 nan 8.300 nan 0.000 0.464 44 V N 3.594 123.230 119.914 -0.464 0.000 3.141 44 V HA 0.739 4.859 4.120 0.000 0.000 0.312 44 V C -1.155 174.627 176.094 -0.519 0.000 1.157 44 V CA -1.019 61.067 62.300 -0.358 0.000 1.041 44 V CB 2.152 34.021 31.823 0.077 0.000 1.071 44 V HN 0.741 nan 8.190 nan 0.000 0.441 45 I N 1.629 122.053 120.570 -0.242 0.000 2.474 45 I HA 0.691 4.861 4.170 0.000 0.000 0.294 45 I C -0.761 175.379 176.117 0.038 0.000 1.005 45 I CA -0.933 60.267 61.300 -0.168 0.000 1.113 45 I CB 1.991 39.904 38.000 -0.144 0.000 1.289 45 I HN 0.594 nan 8.210 nan 0.000 0.436 46 V N 5.348 125.272 119.914 0.017 0.000 2.769 46 V HA 0.958 5.078 4.120 0.000 0.000 0.312 46 V C -0.224 175.891 176.094 0.034 0.000 1.061 46 V CA -0.034 62.306 62.300 0.066 0.000 0.931 46 V CB 1.895 33.723 31.823 0.007 0.000 1.010 46 V HN 0.869 nan 8.190 nan 0.000 0.433 47 G N 4.498 113.330 108.800 0.053 0.000 2.708 47 G HA2 0.744 4.704 3.960 0.000 0.000 0.289 47 G HA3 0.744 4.704 3.960 0.000 0.000 0.289 47 G C -1.569 173.343 174.900 0.020 0.000 1.416 47 G CA -0.390 44.727 45.100 0.028 0.000 0.829 47 G HN 1.083 nan 8.290 nan 0.000 0.480 48 Q N -0.933 118.871 119.800 0.008 0.000 2.534 48 Q HA 0.572 4.912 4.340 0.000 0.000 0.290 48 Q C -1.338 174.669 176.000 0.011 0.000 0.991 48 Q CA -0.954 54.849 55.803 -0.001 0.000 0.783 48 Q CB 1.922 30.638 28.738 -0.036 0.000 1.470 48 Q HN 0.551 nan 8.270 nan 0.000 0.406 49 D N 0.075 120.482 120.400 0.013 0.000 2.475 49 D HA 0.155 4.795 4.640 0.000 0.000 0.286 49 D C 0.915 177.232 176.300 0.029 0.000 1.205 49 D CA 0.377 54.391 54.000 0.024 0.000 1.092 49 D CB -0.184 40.633 40.800 0.029 0.000 1.147 49 D HN 0.729 nan 8.370 nan 0.000 0.575 50 T N -4.164 110.415 114.554 0.041 0.000 3.107 50 T HA 0.174 4.525 4.350 0.000 0.000 0.249 50 T C 0.666 175.394 174.700 0.048 0.000 1.096 50 T CA -0.460 61.670 62.100 0.050 0.000 1.012 50 T CB -0.356 68.549 68.868 0.061 0.000 0.977 50 T HN 0.222 nan 8.240 nan 0.000 0.527 51 R N 2.285 122.811 120.500 0.044 0.000 2.522 51 R HA 0.227 4.567 4.340 0.000 0.000 0.284 51 R C 1.708 178.036 176.300 0.047 0.000 1.032 51 R CA 0.356 56.490 56.100 0.055 0.000 1.049 51 R CB 0.441 30.768 30.300 0.046 0.000 0.956 51 R HN 0.427 nan 8.270 nan 0.000 0.422 52 S N 0.699 116.445 115.700 0.075 0.000 2.442 52 S HA -0.184 4.286 4.470 0.000 0.000 0.236 52 S C 1.727 176.400 174.600 0.121 0.000 1.007 52 S CA 1.213 59.470 58.200 0.096 0.000 0.965 52 S CB -0.136 63.129 63.200 0.107 0.000 0.773 52 S HN 0.712 nan 8.310 nan 0.000 0.504 53 S N 1.015 116.762 115.700 0.077 0.000 2.527 53 S HA 0.230 4.700 4.470 0.000 0.000 0.222 53 S C 1.943 176.297 174.600 -0.411 0.000 0.985 53 S CA 0.362 58.530 58.200 -0.054 0.000 0.921 53 S CB -0.901 62.288 63.200 -0.019 0.000 0.772 53 S HN 0.590 nan 8.310 nan 0.000 0.529 54 G N 1.991 110.678 108.800 -0.189 0.000 2.440 54 G HA2 0.009 3.970 3.960 0.000 0.000 0.218 54 G HA3 0.009 3.970 3.960 0.000 0.000 0.218 54 G C 1.384 176.150 174.900 -0.224 0.000 1.154 54 G CA 0.651 45.631 45.100 -0.200 0.000 0.767 54 G HN 0.622 nan 8.290 nan 0.000 0.552 55 G N 1.244 109.988 108.800 -0.093 0.000 2.480 55 G HA2 -0.205 3.755 3.960 0.000 0.000 0.216 55 G HA3 -0.205 3.755 3.960 0.000 0.000 0.216 55 G C 1.686 176.641 174.900 0.092 0.000 1.200 55 G CA 1.371 46.479 45.100 0.013 0.000 0.782 55 G HN 0.629 nan 8.290 nan 0.000 0.554 56 F N 0.712 120.746 119.950 0.140 0.000 2.234 56 F HA 0.203 4.730 4.527 0.001 0.000 0.299 56 F C 2.201 178.048 175.800 0.079 0.000 1.087 56 F CA 0.681 58.774 58.000 0.155 0.000 1.340 56 F CB -0.536 38.524 39.000 0.100 0.000 1.031 56 F HN 0.071 nan 8.300 nan 0.000 0.500 57 L N 0.615 121.482 121.223 -0.593 0.000 2.093 57 L HA -0.142 4.198 4.340 0.000 0.000 0.208 57 L C 2.793 179.540 176.870 -0.204 0.000 1.085 57 L CA 1.725 56.340 54.840 -0.375 0.000 0.755 57 L CB -0.691 41.077 42.059 -0.486 0.000 0.904 57 L HN 0.238 nan 8.230 nan 0.000 0.435 58 K N 0.403 120.640 120.400 -0.273 0.000 2.002 58 K HA -0.201 4.119 4.320 0.000 0.000 0.209 58 K C 2.096 178.493 176.600 -0.339 0.000 1.048 58 K CA 1.769 57.846 56.287 -0.349 0.000 0.930 58 K CB -0.219 31.973 32.500 -0.513 0.000 0.714 58 K HN 0.023 nan 8.250 nan 0.000 0.438 59 F N 1.092 121.004 119.950 -0.063 0.000 2.216 59 F HA -0.071 4.456 4.527 0.000 0.000 0.300 59 F C 2.444 178.208 175.800 -0.060 0.000 1.085 59 F CA 0.991 58.941 58.000 -0.084 0.000 1.326 59 F CB -0.781 38.170 39.000 -0.082 0.000 1.027 59 F HN 0.178 nan 8.300 nan 0.000 0.497 60 A N 0.171 123.061 122.820 0.117 0.000 1.865 60 A HA -0.183 4.137 4.320 0.000 0.000 0.217 60 A C 2.184 179.758 177.584 -0.017 0.000 1.191 60 A CA 1.702 53.779 52.037 0.068 0.000 0.623 60 A CB -1.179 17.876 19.000 0.092 0.000 0.826 60 A HN 0.340 nan 8.150 nan 0.000 0.444 61 L N -0.072 121.092 121.223 -0.098 0.000 1.989 61 L HA -0.151 4.190 4.340 0.000 0.000 0.211 61 L C 2.435 179.190 176.870 -0.191 0.000 1.071 61 L CA 2.060 56.776 54.840 -0.207 0.000 0.749 61 L CB -0.444 41.420 42.059 -0.325 0.000 0.890 61 L HN 0.171 nan 8.230 nan 0.000 0.431 62 V N -0.235 119.598 119.914 -0.136 0.000 2.332 62 V HA -0.306 3.814 4.120 0.000 0.000 0.248 62 V C 2.763 178.857 176.094 -0.001 0.000 1.055 62 V CA 1.855 64.120 62.300 -0.058 0.000 1.038 62 V CB -1.019 30.808 31.823 0.008 0.000 0.651 62 V HN 0.785 nan 8.190 nan 0.000 0.450 63 S N 0.697 116.411 115.700 0.022 0.000 2.402 63 S HA -0.090 4.381 4.470 0.000 0.000 0.229 63 S C 2.086 176.736 174.600 0.083 0.000 1.021 63 S CA 1.374 59.603 58.200 0.048 0.000 0.974 63 S CB -0.807 62.418 63.200 0.042 0.000 0.800 63 S HN 0.536 nan 8.310 nan 0.000 0.484 64 G N 2.034 110.867 108.800 0.055 0.000 2.421 64 G HA2 -0.024 3.936 3.960 0.000 0.000 0.216 64 G HA3 -0.024 3.936 3.960 0.000 0.000 0.216 64 G C 1.459 176.310 174.900 -0.083 0.000 1.171 64 G CA 0.921 46.045 45.100 0.040 0.000 0.775 64 G HN 0.497 nan 8.290 nan 0.000 0.543 65 L N 0.540 121.706 121.223 -0.095 0.000 1.994 65 L HA -0.104 4.236 4.340 0.000 0.000 0.208 65 L C 2.811 179.687 176.870 0.011 0.000 1.071 65 L CA 1.186 55.979 54.840 -0.078 0.000 0.745 65 L CB -0.535 41.459 42.059 -0.108 0.000 0.892 65 L HN 0.102 nan 8.230 nan 0.000 0.431 66 N N 0.365 119.102 118.700 0.061 0.000 2.094 66 N HA -0.200 4.541 4.740 0.000 0.000 0.191 66 N C 1.847 177.487 175.510 0.218 0.000 1.023 66 N CA 1.660 54.793 53.050 0.138 0.000 0.857 66 N CB -0.526 38.042 38.487 0.134 0.000 1.013 66 N HN 0.356 nan 8.380 nan 0.000 0.426 67 A N 0.729 123.657 122.820 0.180 0.000 1.940 67 A HA -0.034 4.286 4.320 0.000 0.000 0.219 67 A C 2.261 179.992 177.584 0.245 0.000 1.176 67 A CA 2.008 54.213 52.037 0.279 0.000 0.631 67 A CB -0.793 18.331 19.000 0.207 0.000 0.814 67 A HN 0.344 nan 8.150 nan 0.000 0.446 68 A N -2.215 120.618 122.820 0.021 0.000 2.119 68 A HA 0.371 4.691 4.320 0.000 0.000 0.217 68 A C 1.866 179.452 177.584 0.003 0.000 1.153 68 A CA 1.510 53.513 52.037 -0.057 0.000 0.692 68 A CB -0.692 18.228 19.000 -0.132 0.000 0.799 68 A HN 1.919 nan 8.150 nan 0.000 0.458 69 G N -1.676 107.170 108.800 0.077 0.000 2.154 69 G HA2 -0.111 3.849 3.960 0.000 0.000 0.186 69 G HA3 -0.111 3.849 3.960 0.000 0.000 0.186 69 G C -0.171 174.776 174.900 0.079 0.000 1.000 69 G CA -0.032 45.101 45.100 0.054 0.000 0.664 69 G HN 0.287 nan 8.290 nan 0.000 0.513 70 I N 1.697 122.321 120.570 0.090 0.000 2.353 70 I HA 0.411 4.581 4.170 0.000 0.000 0.293 70 I C -0.283 175.916 176.117 0.138 0.000 0.992 70 I CA -1.247 60.117 61.300 0.107 0.000 1.268 70 I CB 1.096 39.144 38.000 0.080 0.000 1.387 70 I HN -0.072 nan 8.210 nan 0.000 0.478 71 D N 5.090 125.604 120.400 0.191 0.000 2.302 71 D HA 0.370 5.010 4.640 0.000 0.000 0.248 71 D C -0.243 176.168 176.300 0.185 0.000 1.094 71 D CA -0.054 54.089 54.000 0.237 0.000 0.897 71 D CB 2.078 43.079 40.800 0.335 0.000 1.200 71 D HN 0.099 nan 8.370 nan 0.000 0.429 72 V N 2.542 122.545 119.914 0.149 0.000 2.540 72 V HA 0.284 4.404 4.120 0.000 0.000 0.302 72 V C -0.444 175.642 176.094 -0.014 0.000 1.035 72 V CA -0.907 61.414 62.300 0.033 0.000 0.873 72 V CB 1.897 33.793 31.823 0.122 0.000 0.992 72 V HN 0.298 nan 8.190 nan 0.000 0.428 73 L N 4.158 125.313 121.223 -0.114 0.000 2.280 73 L HA 0.624 4.964 4.340 0.000 0.000 0.287 73 L C -0.456 176.330 176.870 -0.140 0.000 1.023 73 L CA 0.137 54.922 54.840 -0.093 0.000 0.819 73 L CB 1.333 43.408 42.059 0.026 0.000 1.212 73 L HN 0.619 nan 8.230 nan 0.000 0.420 74 D N 4.146 124.422 120.400 -0.207 0.000 2.280 74 D HA 0.242 4.882 4.640 0.000 0.000 0.243 74 D C 0.655 176.920 176.300 -0.057 0.000 1.129 74 D CA -0.055 53.873 54.000 -0.120 0.000 0.848 74 D CB 1.236 41.957 40.800 -0.131 0.000 1.107 74 D HN 0.619 nan 8.370 nan 0.000 0.471 75 L N 2.864 124.077 121.223 -0.017 0.000 2.592 75 L HA 0.270 4.610 4.340 0.000 0.000 0.227 75 L C 1.685 178.566 176.870 0.020 0.000 1.127 75 L CA 0.103 54.948 54.840 0.008 0.000 0.884 75 L CB -0.543 41.527 42.059 0.019 0.000 1.065 75 L HN 0.659 nan 8.230 nan 0.000 0.457 76 G N 0.640 109.452 108.800 0.020 0.000 2.531 76 G HA2 -0.305 3.656 3.960 0.000 0.000 0.274 76 G HA3 -0.305 3.656 3.960 0.000 0.000 0.274 76 G C -0.050 174.866 174.900 0.027 0.000 1.159 76 G CA -0.236 44.885 45.100 0.034 0.000 0.969 76 G HN -0.063 nan 8.290 nan 0.000 0.554 77 V N 1.994 121.933 119.914 0.040 0.000 2.356 77 V HA 0.507 4.627 4.120 0.000 0.000 0.258 77 V C 0.784 176.897 176.094 0.032 0.000 1.065 77 V CA 0.448 62.772 62.300 0.040 0.000 0.935 77 V CB 0.020 31.881 31.823 0.062 0.000 1.061 77 V HN 1.537 nan 8.190 nan 0.000 0.484 78 V N 3.890 123.809 119.914 0.008 0.000 3.049 78 V HA 0.735 4.855 4.120 0.000 0.000 0.309 78 V C -2.939 173.129 176.094 -0.044 0.000 1.148 78 V CA -2.977 59.307 62.300 -0.026 0.000 0.990 78 V CB 2.244 34.037 31.823 -0.051 0.000 1.039 78 V HN 0.482 nan 8.190 nan 0.000 0.430 79 P HA 0.215 nan 4.420 nan 0.000 0.268 79 P C 1.065 178.318 177.300 -0.079 0.000 1.208 79 P CA 0.340 63.390 63.100 -0.083 0.000 0.777 79 P CB 0.506 32.127 31.700 -0.131 0.000 0.875 80 T N 3.764 118.315 114.554 -0.005 0.000 2.624 80 T HA -0.134 4.217 4.350 0.000 0.000 0.268 80 T C -0.746 173.921 174.700 -0.055 0.000 1.041 80 T CA 2.357 64.493 62.100 0.060 0.000 1.159 80 T CB -1.778 67.190 68.868 0.166 0.000 0.863 80 T HN 0.590 nan 8.240 nan 0.000 0.434 81 P HA -0.005 nan 4.420 nan 0.000 0.219 81 P C 1.533 178.714 177.300 -0.199 0.000 1.146 81 P CA 0.757 63.771 63.100 -0.143 0.000 0.808 81 P CB -0.269 31.419 31.700 -0.020 0.000 0.779 82 V N -0.016 119.700 119.914 -0.331 0.000 2.358 82 V HA -0.166 3.954 4.120 0.000 0.000 0.246 82 V C 2.802 178.857 176.094 -0.064 0.000 1.047 82 V CA 1.498 63.584 62.300 -0.356 0.000 1.035 82 V CB -1.124 30.419 31.823 -0.467 0.000 0.658 82 V HN -0.042 nan 8.190 nan 0.000 0.452 83 V N 0.484 120.345 119.914 -0.088 0.000 2.343 83 V HA -0.253 3.867 4.120 0.000 0.000 0.247 83 V C 2.738 178.743 176.094 -0.148 0.000 1.051 83 V CA 2.026 64.300 62.300 -0.043 0.000 1.036 83 V CB -1.147 30.703 31.823 0.045 0.000 0.654 83 V HN 0.551 nan 8.190 nan 0.000 0.451 84 A N -0.246 122.328 122.820 -0.410 0.000 1.877 84 A HA -0.144 4.176 4.320 0.000 0.000 0.216 84 A C 1.374 178.780 177.584 -0.297 0.000 1.186 84 A CA 1.129 52.800 52.037 -0.609 0.000 0.620 84 A CB -0.585 17.815 19.000 -1.001 0.000 0.822 84 A HN 0.480 nan 8.150 nan 0.000 0.443 88 V N 2.251 121.994 119.914 -0.285 0.000 2.346 88 V HA 0.011 4.132 4.120 0.000 0.000 0.244 88 V C 2.475 178.360 176.094 -0.349 0.000 1.037 88 V CA 2.148 64.257 62.300 -0.319 0.000 1.029 88 V CB -0.421 31.165 31.823 -0.395 0.000 0.663 88 V HN 0.361 nan 8.190 nan 0.000 0.454 89 K N -0.406 119.675 120.400 -0.532 0.000 2.001 89 K HA -0.175 4.146 4.320 0.000 0.000 0.214 89 K C 0.865 177.173 176.600 -0.488 0.000 1.050 89 K CA 1.532 57.441 56.287 -0.631 0.000 0.934 89 K CB -0.169 31.741 32.500 -0.984 0.000 0.718 89 K HN 0.598 nan 8.250 nan 0.000 0.443 90 H N -0.925 118.060 119.070 -0.142 0.000 2.509 90 H HA 0.217 4.773 4.556 0.000 0.000 0.359 90 H C -0.142 175.194 175.328 0.012 0.000 1.253 90 H CA -0.427 55.614 56.048 -0.012 0.000 1.373 90 H CB 0.884 30.718 29.762 0.118 0.000 1.555 90 H HN 0.026 nan 8.280 nan 0.000 0.586 91 R N 1.049 121.674 120.500 0.208 0.000 4.141 91 R HA 0.360 4.700 4.340 0.000 0.000 0.281 91 R C -0.465 175.964 176.300 0.216 0.000 1.608 91 R CA -0.438 55.735 56.100 0.122 0.000 1.426 91 R CB 0.207 30.542 30.300 0.059 0.000 1.432 91 R HN 0.477 nan 8.270 nan 0.000 0.708 92 A N 0.318 123.258 122.820 0.199 0.000 2.351 92 A HA 0.477 4.797 4.320 0.000 0.000 0.257 92 A C 1.209 178.795 177.584 0.003 0.000 1.087 92 A CA -0.081 52.022 52.037 0.111 0.000 0.798 92 A CB 0.715 19.655 19.000 -0.100 0.000 1.033 92 A HN 0.524 nan 8.150 nan 0.000 0.488 93 A N 0.968 123.793 122.820 0.009 0.000 2.021 93 A HA 0.524 4.845 4.320 0.000 0.000 0.216 93 A C 1.101 178.644 177.584 -0.067 0.000 1.163 93 A CA 1.685 53.701 52.037 -0.035 0.000 0.676 93 A CB -0.347 18.721 19.000 0.114 0.000 0.818 93 A HN 2.260 nan 8.150 nan 0.000 0.453 94 A N -2.633 120.152 122.820 -0.059 0.000 2.564 94 A HA 0.645 4.966 4.320 0.000 0.000 0.291 94 A C -0.275 177.237 177.584 -0.121 0.000 1.102 94 A CA -0.057 51.908 52.037 -0.120 0.000 0.660 94 A CB 0.217 19.104 19.000 -0.189 0.000 1.283 94 A HN 1.300 nan 8.150 nan 0.000 0.430 95 G N -0.634 108.054 108.800 -0.186 0.000 2.701 95 G HA2 0.665 4.625 3.960 0.000 0.000 0.300 95 G HA3 0.665 4.625 3.960 0.000 0.000 0.300 95 G C -1.463 173.346 174.900 -0.153 0.000 1.410 95 G CA -0.402 44.681 45.100 -0.029 0.000 1.014 95 G HN 0.503 nan 8.290 nan 0.000 0.509 96 F N 0.662 120.649 119.950 0.061 0.000 2.522 96 F HA 0.655 5.183 4.527 0.000 0.000 0.324 96 F C 0.017 175.846 175.800 0.049 0.000 1.077 96 F CA -0.993 57.021 58.000 0.023 0.000 0.944 96 F CB 2.967 41.950 39.000 -0.028 0.000 1.175 96 F HN 0.263 nan 8.300 nan 0.000 0.468 97 V N 4.384 124.421 119.914 0.205 0.000 2.482 97 V HA 0.311 4.431 4.120 0.000 0.000 0.295 97 V C -0.351 175.791 176.094 0.080 0.000 1.026 97 V CA -0.756 61.629 62.300 0.142 0.000 0.856 97 V CB 1.581 33.509 31.823 0.175 0.000 1.001 97 V HN 0.456 nan 8.190 nan 0.000 0.424 98 I N 3.989 124.580 120.570 0.035 0.000 2.311 98 I HA 0.442 4.612 4.170 0.000 0.000 0.297 98 I C 0.429 176.539 176.117 -0.012 0.000 1.131 98 I CA 0.877 62.167 61.300 -0.016 0.000 1.289 98 I CB 0.013 37.964 38.000 -0.081 0.000 1.446 98 I HN 0.761 nan 8.210 nan 0.000 0.524 99 T N 4.225 118.777 114.554 -0.004 0.000 2.830 99 T HA 0.768 5.118 4.350 0.000 0.000 0.322 99 T C -1.044 173.652 174.700 -0.006 0.000 1.501 99 T CA -0.297 61.806 62.100 0.004 0.000 1.036 99 T CB 1.899 70.787 68.868 0.034 0.000 1.379 99 T HN 0.660 nan 8.240 nan 0.000 0.493 103 N N 2.956 121.359 118.700 -0.496 0.000 2.381 103 N HA 0.062 4.803 4.740 0.000 0.000 0.241 103 N C 0.033 175.457 175.510 -0.144 0.000 1.279 103 N CA 0.126 52.939 53.050 -0.395 0.000 0.896 103 N CB 0.814 39.119 38.487 -0.303 0.000 1.118 103 N HN 0.268 nan 8.380 nan 0.000 0.438 104 K N 0.700 121.025 120.400 -0.124 0.000 2.542 104 K HA -0.099 4.221 4.320 0.000 0.000 0.276 104 K C 1.058 177.601 176.600 -0.095 0.000 0.963 104 K CA 0.232 56.465 56.287 -0.091 0.000 0.975 104 K CB 0.108 32.493 32.500 -0.192 0.000 0.901 104 K HN 0.597 nan 8.250 nan 0.000 0.506 105 F N -0.088 119.857 119.950 -0.008 0.000 2.408 105 F HA -0.150 4.377 4.527 0.000 0.000 0.300 105 F C 1.706 177.505 175.800 -0.001 0.000 1.090 105 F CA 1.057 59.057 58.000 -0.001 0.000 1.427 105 F CB -0.974 38.032 39.000 0.010 0.000 1.070 105 F HN 0.500 nan 8.300 nan 0.000 0.549 106 T N -3.645 110.604 114.554 -0.509 0.000 3.129 106 T HA 0.094 4.445 4.350 0.000 0.000 0.251 106 T C 0.170 174.786 174.700 -0.140 0.000 1.117 106 T CA -0.104 61.814 62.100 -0.304 0.000 1.034 106 T CB -0.458 68.156 68.868 -0.423 0.000 0.968 106 T HN 0.124 nan 8.240 nan 0.000 0.526 107 D N 1.480 121.803 120.400 -0.127 0.000 2.332 107 D HA 0.649 5.289 4.640 0.000 0.000 0.252 107 D C -0.095 176.170 176.300 -0.059 0.000 1.050 107 D CA -0.418 53.526 54.000 -0.092 0.000 0.970 107 D CB 1.027 41.760 40.800 -0.112 0.000 1.141 107 D HN 0.089 nan 8.370 nan 0.000 0.485 108 N N -1.467 117.194 118.700 -0.064 0.000 3.179 108 N HA 0.691 5.431 4.740 0.000 0.000 0.250 108 N C -0.908 174.562 175.510 -0.068 0.000 1.507 108 N CA -0.425 52.587 53.050 -0.063 0.000 0.883 108 N CB 1.884 40.322 38.487 -0.082 0.000 1.435 108 N HN 0.508 nan 8.380 nan 0.000 0.532 109 G N -0.423 108.342 108.800 -0.059 0.000 2.341 109 G HA2 0.403 4.363 3.960 0.000 0.000 0.299 109 G HA3 0.403 4.363 3.960 0.000 0.000 0.299 109 G C -2.022 172.864 174.900 -0.023 0.000 1.274 109 G CA -0.518 44.552 45.100 -0.051 0.000 0.853 109 G HN 0.353 nan 8.290 nan 0.000 0.493 110 I N 0.484 121.048 120.570 -0.010 0.000 2.499 110 I HA 0.440 4.611 4.170 0.000 0.000 0.288 110 I C -0.573 175.537 176.117 -0.011 0.000 1.048 110 I CA -0.801 60.515 61.300 0.026 0.000 1.062 110 I CB 1.708 39.761 38.000 0.089 0.000 1.238 110 I HN 0.385 nan 8.210 nan 0.000 0.426 111 K N 5.639 126.012 120.400 -0.044 0.000 2.159 111 K HA 0.712 5.032 4.320 0.000 0.000 0.266 111 K C -1.121 175.242 176.600 -0.395 0.000 0.975 111 K CA -0.813 55.350 56.287 -0.207 0.000 0.865 111 K CB 2.420 34.788 32.500 -0.221 0.000 1.087 111 K HN 0.338 nan 8.250 nan 0.000 0.446 112 L N 3.452 124.359 121.223 -0.527 0.000 2.322 112 L HA 0.501 4.842 4.340 0.000 0.000 0.281 112 L C -1.033 175.358 176.870 -0.798 0.000 1.014 112 L CA -0.445 54.038 54.840 -0.595 0.000 0.815 112 L CB 0.784 42.662 42.059 -0.301 0.000 1.247 112 L HN 0.434 nan 8.230 nan 0.000 0.421 113 F N 0.376 120.181 119.950 -0.242 0.000 2.520 113 F HA 0.578 5.106 4.527 0.001 0.000 0.322 113 F C 0.572 176.255 175.800 -0.195 0.000 1.103 113 F CA -0.783 57.115 58.000 -0.170 0.000 0.926 113 F CB 2.041 40.949 39.000 -0.152 0.000 1.154 113 F HN 0.471 nan 8.300 nan 0.000 0.453 114 S N 0.026 115.760 115.700 0.056 0.000 2.661 114 S HA 0.208 4.678 4.470 0.000 0.000 0.265 114 S C 1.277 175.840 174.600 -0.062 0.000 1.225 114 S CA -0.015 58.171 58.200 -0.022 0.000 0.986 114 S CB 0.997 64.201 63.200 0.007 0.000 1.008 114 S HN 0.725 nan 8.310 nan 0.000 0.565 115 S N 1.191 116.811 115.700 -0.134 0.000 2.419 115 S HA -0.218 4.253 4.470 0.000 0.000 0.235 115 S C 1.372 175.879 174.600 -0.155 0.000 1.019 115 S CA 1.240 59.337 58.200 -0.171 0.000 0.982 115 S CB -1.139 61.895 63.200 -0.277 0.000 0.789 115 S HN 0.893 nan 8.310 nan 0.000 0.490 116 N N 1.607 120.243 118.700 -0.105 0.000 2.515 116 N HA 0.181 4.921 4.740 0.000 0.000 0.185 116 N C 1.309 176.600 175.510 -0.364 0.000 1.109 116 N CA 0.844 53.828 53.050 -0.109 0.000 0.903 116 N CB -0.894 37.671 38.487 0.131 0.000 0.969 116 N HN 0.705 nan 8.380 nan 0.000 0.450 117 G N -1.373 107.249 108.800 -0.297 0.000 2.157 117 G HA2 -0.236 3.724 3.960 0.000 0.000 0.248 117 G HA3 -0.236 3.724 3.960 0.000 0.000 0.248 117 G C -0.452 174.200 174.900 -0.413 0.000 0.979 117 G CA -0.018 44.825 45.100 -0.427 0.000 0.650 117 G HN 0.292 nan 8.290 nan 0.000 0.529 118 F N 0.899 120.880 119.950 0.052 0.000 2.397 118 F HA 0.572 5.099 4.527 0.000 0.000 0.331 118 F C 0.865 176.803 175.800 0.230 0.000 1.090 118 F CA -0.908 57.163 58.000 0.118 0.000 1.065 118 F CB 1.174 40.189 39.000 0.025 0.000 1.184 118 F HN 0.091 nan 8.300 nan 0.000 0.499 119 K N 3.260 123.929 120.400 0.447 0.000 2.489 119 K HA 0.118 4.438 4.320 0.000 0.000 0.278 119 K C -0.264 176.341 176.600 0.008 0.000 1.000 119 K CA -0.360 55.998 56.287 0.118 0.000 1.012 119 K CB 0.309 32.847 32.500 0.062 0.000 0.903 119 K HN 0.654 nan 8.250 nan 0.000 0.485 120 L N 4.081 125.238 121.223 -0.111 0.000 2.573 120 L HA -0.142 4.199 4.340 0.000 0.000 0.290 120 L C 0.600 177.374 176.870 -0.158 0.000 1.247 120 L CA 0.270 55.026 54.840 -0.140 0.000 0.876 120 L CB -0.055 41.869 42.059 -0.224 0.000 1.123 120 L HN 0.869 nan 8.230 nan 0.000 0.505 121 D N 0.236 120.547 120.400 -0.148 0.000 2.388 121 D HA 0.113 4.753 4.640 0.000 0.000 0.254 121 D C 0.473 176.658 176.300 -0.192 0.000 1.111 121 D CA -0.625 53.282 54.000 -0.155 0.000 0.993 121 D CB 0.764 41.492 40.800 -0.120 0.000 1.118 121 D HN 0.388 nan 8.370 nan 0.000 0.502 122 D N 0.211 120.513 120.400 -0.164 0.000 2.133 122 D HA -0.214 4.426 4.640 0.000 0.000 0.195 122 D C 1.971 178.183 176.300 -0.145 0.000 0.997 122 D CA 2.162 56.070 54.000 -0.153 0.000 0.840 122 D CB -0.701 40.040 40.800 -0.098 0.000 0.947 122 D HN 0.540 nan 8.370 nan 0.000 0.452 123 A N 0.351 123.102 122.820 -0.115 0.000 1.929 123 A HA -0.041 4.279 4.320 0.000 0.000 0.216 123 A C 2.356 179.876 177.584 -0.107 0.000 1.176 123 A CA 0.683 52.666 52.037 -0.091 0.000 0.628 123 A CB -0.605 18.356 19.000 -0.066 0.000 0.816 123 A HN 0.198 nan 8.150 nan 0.000 0.444 124 L N -0.720 120.424 121.223 -0.133 0.000 2.109 124 L HA -0.159 4.181 4.340 0.000 0.000 0.207 124 L C 2.491 179.230 176.870 -0.220 0.000 1.086 124 L CA 1.352 56.110 54.840 -0.136 0.000 0.760 124 L CB -0.680 41.310 42.059 -0.115 0.000 0.910 124 L HN 0.467 nan 8.230 nan 0.000 0.437 125 E N 0.519 120.482 120.200 -0.395 0.000 2.110 125 E HA -0.273 4.078 4.350 0.000 0.000 0.193 125 E C 1.982 178.395 176.600 -0.312 0.000 0.988 125 E CA 1.605 57.550 56.400 -0.758 0.000 0.804 125 E CB -0.043 28.993 29.700 -1.106 0.000 0.745 125 E HN 0.629 nan 8.360 nan 0.000 0.458 126 E N 1.011 121.116 120.200 -0.158 0.000 2.285 126 E HA -0.171 4.179 4.350 0.000 0.000 0.194 126 E C 1.872 178.477 176.600 0.008 0.000 0.997 126 E CA 0.815 57.200 56.400 -0.024 0.000 0.845 126 E CB 0.016 29.701 29.700 -0.024 0.000 0.782 126 E HN 0.212 nan 8.360 nan 0.000 0.491 127 E N 0.616 120.800 120.200 -0.026 0.000 2.072 127 E HA -0.113 4.237 4.350 0.000 0.000 0.190 127 E C 2.072 178.684 176.600 0.020 0.000 0.982 127 E CA 1.004 57.399 56.400 -0.008 0.000 0.803 127 E CB 0.226 29.910 29.700 -0.027 0.000 0.755 127 E HN 0.174 nan 8.360 nan 0.000 0.453 128 V N 1.473 121.407 119.914 0.034 0.000 2.287 128 V HA -0.271 3.849 4.120 0.000 0.000 0.248 128 V C 2.031 178.209 176.094 0.141 0.000 1.053 128 V CA 2.073 64.430 62.300 0.094 0.000 1.027 128 V CB -0.439 31.497 31.823 0.189 0.000 0.646 128 V HN 0.296 nan 8.190 nan 0.000 0.447 129 E N -0.367 119.975 120.200 0.237 0.000 2.153 129 E HA -0.130 4.221 4.350 0.000 0.000 0.194 129 E C 0.706 177.437 176.600 0.218 0.000 0.988 129 E CA 0.650 57.247 56.400 0.327 0.000 0.811 129 E CB -0.087 29.875 29.700 0.437 0.000 0.746 129 E HN 0.631 nan 8.360 nan 0.000 0.466 133 D N 2.546 123.005 120.400 0.099 0.000 2.378 133 D HA 0.071 4.711 4.640 0.000 0.000 0.227 133 D C 1.087 177.431 176.300 0.073 0.000 1.012 133 D CA 0.797 54.872 54.000 0.126 0.000 0.905 133 D CB 0.254 41.154 40.800 0.166 0.000 0.895 133 D HN 0.437 nan 8.370 nan 0.000 0.532 134 G N 0.029 108.853 108.800 0.040 0.000 2.546 134 G HA2 0.091 4.052 3.960 0.000 0.000 0.239 134 G HA3 0.091 4.052 3.960 0.000 0.000 0.239 134 G C 0.058 174.976 174.900 0.030 0.000 1.476 134 G CA -0.326 44.789 45.100 0.025 0.000 1.064 134 G HN -0.087 nan 8.290 nan 0.000 0.561 135 D N -1.062 119.352 120.400 0.024 0.000 2.268 135 D HA 0.335 4.975 4.640 0.000 0.000 0.249 135 D C -0.804 175.519 176.300 0.039 0.000 1.008 135 D CA -0.372 53.662 54.000 0.057 0.000 0.939 135 D CB 1.887 42.728 40.800 0.068 0.000 1.170 135 D HN 0.051 nan 8.370 nan 0.000 0.468 136 F N 1.803 121.717 119.950 -0.060 0.000 2.504 136 F HA 0.157 4.685 4.527 0.001 0.000 0.369 136 F C -0.082 175.624 175.800 -0.158 0.000 1.082 136 F CA -0.087 57.826 58.000 -0.146 0.000 1.216 136 F CB 0.325 39.224 39.000 -0.169 0.000 1.108 136 F HN 0.051 nan 8.300 nan 0.000 0.554 137 I N 7.470 127.778 120.570 -0.437 0.000 2.406 137 I HA 0.186 4.357 4.170 0.000 0.000 0.290 137 I C -0.959 174.974 176.117 -0.305 0.000 0.999 137 I CA -0.872 60.298 61.300 -0.217 0.000 1.124 137 I CB 1.083 38.974 38.000 -0.181 0.000 1.289 137 I HN 0.479 nan 8.210 nan 0.000 0.441 138 Y N 3.375 123.713 120.300 0.063 0.000 2.328 138 Y HA 0.229 4.779 4.550 0.000 0.000 0.337 138 Y C 0.978 176.865 175.900 -0.021 0.000 1.008 138 Y CA -0.558 57.613 58.100 0.119 0.000 1.129 138 Y CB 0.917 39.474 38.460 0.161 0.000 1.185 138 Y HN 0.454 nan 8.280 nan 0.000 0.476 139 Q N 5.724 125.549 119.800 0.041 0.000 2.362 139 Q HA -0.063 4.278 4.340 0.000 0.000 0.305 139 Q C -1.754 174.099 176.000 -0.245 0.000 1.120 139 Q CA -0.461 55.238 55.803 -0.173 0.000 1.011 139 Q CB 0.888 29.440 28.738 -0.310 0.000 1.048 139 Q HN 0.502 nan 8.270 nan 0.000 0.386 140 P HA -0.143 nan 4.420 nan 0.000 0.218 140 P C 0.117 177.438 177.300 0.036 0.000 1.146 140 P CA 1.314 64.400 63.100 -0.022 0.000 0.813 140 P CB 0.384 32.087 31.700 0.006 0.000 0.778 141 Q N -2.698 117.087 119.800 -0.025 0.000 2.220 141 Q HA 0.287 4.627 4.340 0.000 0.000 0.205 141 Q C 0.049 176.111 176.000 0.103 0.000 0.865 141 Q CA -0.238 55.601 55.803 0.060 0.000 0.960 141 Q CB -0.659 28.082 28.738 0.004 0.000 1.097 141 Q HN 0.079 nan 8.270 nan 0.000 0.493 142 F N -0.404 119.317 119.950 -0.381 0.000 3.006 142 F HA -0.303 4.224 4.527 0.000 0.000 0.289 142 F C 0.104 175.494 175.800 -0.683 0.000 0.772 142 F CA 0.508 58.114 58.000 -0.657 0.000 1.162 142 F CB -0.551 38.399 39.000 -0.083 0.000 1.382 142 F HN 0.009 nan 8.300 nan 0.000 0.406 143 K N 1.572 121.721 120.400 -0.417 0.000 2.278 143 K HA 0.227 4.547 4.320 0.000 0.000 0.237 143 K C -0.138 176.327 176.600 -0.226 0.000 1.229 143 K CA 0.119 56.289 56.287 -0.195 0.000 1.155 143 K CB -0.451 31.994 32.500 -0.092 0.000 1.590 143 K HN 0.057 nan 8.250 nan 0.000 0.290 144 F N -0.025 119.980 119.950 0.091 0.000 2.406 144 F HA 0.247 4.774 4.527 0.000 0.000 0.327 144 F C 1.761 177.610 175.800 0.083 0.000 1.153 144 F CA -0.313 57.732 58.000 0.076 0.000 1.218 144 F CB 0.347 39.396 39.000 0.083 0.000 1.215 144 F HN 0.285 nan 8.300 nan 0.000 0.570 145 G N 0.148 109.118 108.800 0.284 0.000 2.507 145 G HA2 0.471 4.432 3.960 0.000 0.000 0.271 145 G HA3 0.471 4.432 3.960 0.000 0.000 0.271 145 G C -0.647 174.373 174.900 0.200 0.000 1.189 145 G CA -0.536 44.685 45.100 0.201 0.000 0.859 145 G HN 0.758 nan 8.290 nan 0.000 0.542 146 S N -0.867 114.944 115.700 0.186 0.000 2.745 146 S HA 0.663 5.133 4.470 0.000 0.000 0.292 146 S C -1.037 173.711 174.600 0.247 0.000 1.133 146 S CA -0.773 57.543 58.200 0.193 0.000 0.998 146 S CB 1.644 64.934 63.200 0.150 0.000 1.087 146 S HN 0.827 nan 8.310 nan 0.000 0.551 147 Y N 0.059 120.424 120.300 0.107 0.000 2.386 147 Y HA 0.629 5.179 4.550 0.001 0.000 0.334 147 Y C -1.105 174.858 175.900 0.105 0.000 1.002 147 Y CA -0.595 57.571 58.100 0.110 0.000 1.068 147 Y CB 1.251 39.786 38.460 0.125 0.000 1.203 147 Y HN 0.806 nan 8.280 nan 0.000 0.443 148 K N 7.068 127.201 120.400 -0.445 0.000 2.422 148 K HA 0.557 4.878 4.320 0.000 0.000 0.251 148 K C -1.462 174.828 176.600 -0.517 0.000 0.933 148 K CA -0.852 55.225 56.287 -0.349 0.000 0.798 148 K CB 2.690 35.128 32.500 -0.103 0.000 1.238 148 K HN 0.630 nan 8.250 nan 0.000 0.428 149 I N 3.144 123.525 120.570 -0.314 0.000 2.331 149 I HA 0.154 4.325 4.170 0.000 0.000 0.292 149 I C -0.406 175.663 176.117 -0.079 0.000 0.998 149 I CA -1.013 60.177 61.300 -0.183 0.000 1.267 149 I CB 0.969 38.951 38.000 -0.030 0.000 1.386 149 I HN 0.317 nan 8.210 nan 0.000 0.476 150 L N 7.216 128.406 121.223 -0.056 0.000 2.319 150 L HA 0.474 4.814 4.340 0.000 0.000 0.280 150 L C 0.395 177.271 176.870 0.011 0.000 1.099 150 L CA 0.213 55.044 54.840 -0.016 0.000 0.828 150 L CB 0.807 42.864 42.059 -0.005 0.000 1.150 150 L HN 0.696 nan 8.230 nan 0.000 0.442 151 A N 4.033 126.864 122.820 0.018 0.000 2.371 151 A HA 0.321 4.641 4.320 0.000 0.000 0.257 151 A C 0.567 178.175 177.584 0.041 0.000 1.089 151 A CA 0.079 52.134 52.037 0.029 0.000 0.794 151 A CB -0.443 18.573 19.000 0.027 0.000 1.029 151 A HN 0.979 nan 8.150 nan 0.000 0.488 152 N N -0.034 118.692 118.700 0.044 0.000 2.705 152 N HA -0.247 4.493 4.740 0.000 0.000 0.255 152 N C 0.926 176.478 175.510 0.070 0.000 1.008 152 N CA 0.368 53.450 53.050 0.053 0.000 0.742 152 N CB -0.872 37.645 38.487 0.050 0.000 0.906 152 N HN 0.930 nan 8.380 nan 0.000 0.541 153 A N 0.042 122.902 122.820 0.067 0.000 1.978 153 A HA -0.118 4.202 4.320 0.000 0.000 0.220 153 A C 2.065 179.713 177.584 0.106 0.000 1.170 153 A CA 1.507 53.592 52.037 0.079 0.000 0.636 153 A CB -0.133 18.901 19.000 0.057 0.000 0.810 153 A HN 0.491 nan 8.150 nan 0.000 0.448 154 I N -0.146 120.481 120.570 0.095 0.000 2.928 154 I HA -0.100 4.071 4.170 0.000 0.000 0.266 154 I C 1.285 177.496 176.117 0.157 0.000 1.234 154 I CA 0.958 62.327 61.300 0.114 0.000 1.483 154 I CB -0.270 37.791 38.000 0.101 0.000 1.097 154 I HN 0.210 nan 8.210 nan 0.000 0.455 155 D N 0.998 121.476 120.400 0.130 0.000 2.160 155 D HA -0.271 4.370 4.640 0.000 0.000 0.189 155 D C 2.025 178.416 176.300 0.151 0.000 1.003 155 D CA 1.815 55.886 54.000 0.119 0.000 0.846 155 D CB -0.261 40.596 40.800 0.095 0.000 0.949 155 D HN 0.468 nan 8.370 nan 0.000 0.446 156 E N -0.818 119.508 120.200 0.210 0.000 2.058 156 E HA -0.225 4.125 4.350 0.000 0.000 0.194 156 E C 2.117 178.857 176.600 0.234 0.000 0.997 156 E CA 0.910 57.480 56.400 0.282 0.000 0.801 156 E CB -0.277 29.669 29.700 0.410 0.000 0.746 156 E HN 0.424 nan 8.360 nan 0.000 0.450 157 Y N 1.438 121.690 120.300 -0.080 0.000 2.145 157 Y HA -0.249 4.301 4.550 0.001 0.000 0.286 157 Y C 2.061 177.859 175.900 -0.171 0.000 1.145 157 Y CA 1.326 59.079 58.100 -0.578 0.000 1.148 157 Y CB -0.051 38.103 38.460 -0.510 0.000 0.981 157 Y HN -0.037 nan 8.280 nan 0.000 0.507 158 I N 0.618 121.244 120.570 0.095 0.000 2.099 158 I HA -0.284 3.886 4.170 0.000 0.000 0.239 158 I C 2.434 178.584 176.117 0.055 0.000 1.066 158 I CA 1.640 62.983 61.300 0.072 0.000 1.324 158 I CB -1.352 36.712 38.000 0.106 0.000 1.037 158 I HN 0.334 nan 8.210 nan 0.000 0.401 159 E N 0.426 120.674 120.200 0.080 0.000 2.118 159 E HA -0.204 4.146 4.350 0.000 0.000 0.195 159 E C 2.347 179.048 176.600 0.168 0.000 0.992 159 E CA 1.387 57.862 56.400 0.125 0.000 0.804 159 E CB -0.119 29.648 29.700 0.112 0.000 0.741 159 E HN 0.342 nan 8.360 nan 0.000 0.458 160 S N 0.319 116.111 115.700 0.155 0.000 2.359 160 S HA -0.126 4.344 4.470 0.000 0.000 0.224 160 S C 2.087 176.838 174.600 0.252 0.000 1.035 160 S CA 1.000 59.355 58.200 0.257 0.000 1.018 160 S CB -0.158 63.244 63.200 0.338 0.000 0.876 160 S HN 0.214 nan 8.310 nan 0.000 0.448 161 I N -0.153 120.484 120.570 0.111 0.000 2.315 161 I HA -0.116 4.054 4.170 0.000 0.000 0.248 161 I C 2.267 178.585 176.117 0.335 0.000 1.117 161 I CA 1.383 62.750 61.300 0.112 0.000 1.404 161 I CB -0.474 37.532 38.000 0.011 0.000 1.071 161 I HN 0.393 nan 8.210 nan 0.000 0.419 162 Y N 2.104 122.485 120.300 0.135 0.000 2.133 162 Y HA -0.304 4.246 4.550 0.000 0.000 0.287 162 Y C 2.942 178.881 175.900 0.065 0.000 1.134 162 Y CA 1.708 59.816 58.100 0.015 0.000 1.133 162 Y CB -0.498 37.811 38.460 -0.252 0.000 0.987 162 Y HN 0.232 nan 8.280 nan 0.000 0.502 163 S N -0.083 115.640 115.700 0.038 0.000 2.419 163 S HA -0.251 4.220 4.470 0.000 0.000 0.235 163 S C 2.155 176.700 174.600 -0.092 0.000 1.019 163 S CA 1.473 59.642 58.200 -0.052 0.000 0.982 163 S CB -0.543 62.694 63.200 0.062 0.000 0.789 163 S HN 0.566 nan 8.310 nan 0.000 0.490 164 R N -0.785 119.700 120.500 -0.024 0.000 2.140 164 R HA 0.266 4.606 4.340 0.000 0.000 0.213 164 R C 0.905 177.005 176.300 -0.334 0.000 1.059 164 R CA 0.888 56.896 56.100 -0.154 0.000 1.000 164 R CB -0.018 30.202 30.300 -0.133 0.000 0.910 164 R HN 0.531 nan 8.270 nan 0.000 0.455 165 F N -1.065 118.900 119.950 0.025 0.000 2.724 165 F HA 0.352 4.879 4.527 0.001 0.000 0.306 165 F C 1.848 177.716 175.800 0.113 0.000 1.100 165 F CA 0.147 58.210 58.000 0.106 0.000 1.255 165 F CB 0.333 39.337 39.000 0.005 0.000 1.072 165 F HN 0.000 nan 8.300 nan 0.000 0.589 166 A N 1.467 124.307 122.820 0.034 0.000 1.958 166 A HA -0.289 4.031 4.320 0.000 0.000 0.221 166 A C 2.296 179.824 177.584 -0.094 0.000 1.178 166 A CA 2.301 54.220 52.037 -0.197 0.000 0.642 166 A CB -0.735 17.622 19.000 -1.072 0.000 0.816 166 A HN 0.507 nan 8.150 nan 0.000 0.453 167 K N -2.254 118.002 120.400 -0.241 0.000 2.283 167 K HA -0.030 4.290 4.320 0.000 0.000 0.202 167 K C 1.196 177.608 176.600 -0.313 0.000 1.048 167 K CA 1.465 57.548 56.287 -0.341 0.000 0.948 167 K CB -0.307 31.858 32.500 -0.558 0.000 0.742 167 K HN 0.388 nan 8.250 nan 0.000 0.458 168 F N 1.669 121.640 119.950 0.035 0.000 2.559 168 F HA 0.166 4.693 4.527 0.001 0.000 0.286 168 F C 0.779 176.609 175.800 0.051 0.000 1.108 168 F CA -0.536 57.492 58.000 0.047 0.000 1.436 168 F CB 0.197 39.239 39.000 0.070 0.000 1.130 168 F HN -0.303 nan 8.300 nan 0.000 0.584 169 V N 1.947 122.009 119.914 0.248 0.000 2.479 169 V HA 0.101 4.221 4.120 0.000 0.000 0.281 169 V C 0.025 176.231 176.094 0.185 0.000 1.031 169 V CA 0.217 62.602 62.300 0.141 0.000 1.038 169 V CB 0.531 32.356 31.823 0.003 0.000 0.981 169 V HN 0.332 nan 8.190 nan 0.000 0.478 170 N N 3.498 122.300 118.700 0.169 0.000 2.577 170 N HA 0.090 4.830 4.740 0.000 0.000 0.285 170 N C -1.075 174.535 175.510 0.167 0.000 1.658 170 N CA -0.454 52.691 53.050 0.159 0.000 0.865 170 N CB 0.167 38.730 38.487 0.127 0.000 1.419 170 N HN 0.587 nan 8.380 nan 0.000 0.495 171 Y N 1.322 121.651 120.300 0.049 0.000 2.336 171 Y HA 0.331 4.881 4.550 0.000 0.000 0.335 171 Y C 0.822 176.748 175.900 0.044 0.000 1.046 171 Y CA 0.443 58.566 58.100 0.039 0.000 1.198 171 Y CB 0.964 39.432 38.460 0.015 0.000 1.182 171 Y HN 0.043 nan 8.280 nan 0.000 0.502 172 K N 3.762 123.890 120.400 -0.454 0.000 2.413 172 K HA 0.276 4.596 4.320 0.000 0.000 0.204 172 K C 0.646 177.005 176.600 -0.401 0.000 1.041 172 K CA -0.014 56.099 56.287 -0.291 0.000 1.082 172 K CB 0.813 33.214 32.500 -0.166 0.000 0.871 172 K HN 0.783 nan 8.250 nan 0.000 0.535 173 G N 1.232 109.516 108.800 -0.860 0.000 2.580 173 G HA2 0.126 4.086 3.960 0.000 0.000 0.278 173 G HA3 0.126 4.086 3.960 0.000 0.000 0.278 173 G C -1.037 173.822 174.900 -0.069 0.000 1.212 173 G CA -0.421 44.392 45.100 -0.477 0.000 0.939 173 G HN 0.018 nan 8.290 nan 0.000 0.513 174 K N -0.177 120.236 120.400 0.021 0.000 2.234 174 K HA 0.482 4.802 4.320 0.000 0.000 0.277 174 K C -0.970 175.708 176.600 0.129 0.000 1.038 174 K CA -0.461 55.866 56.287 0.067 0.000 0.888 174 K CB 1.130 33.642 32.500 0.021 0.000 1.091 174 K HN 0.148 nan 8.250 nan 0.000 0.467 175 V N 4.807 124.815 119.914 0.156 0.000 2.459 175 V HA 0.284 4.404 4.120 0.000 0.000 0.295 175 V C -0.423 175.745 176.094 0.124 0.000 1.029 175 V CA -1.006 61.380 62.300 0.144 0.000 0.874 175 V CB 1.714 33.627 31.823 0.151 0.000 0.985 175 V HN 0.509 nan 8.190 nan 0.000 0.438 176 V N 5.715 125.682 119.914 0.088 0.000 2.383 176 V HA 0.411 4.531 4.120 0.000 0.000 0.275 176 V C -0.004 176.138 176.094 0.081 0.000 1.036 176 V CA -0.501 61.848 62.300 0.082 0.000 0.889 176 V CB 1.669 33.523 31.823 0.052 0.000 0.985 176 V HN 0.745 nan 8.190 nan 0.000 0.459 177 V N 1.415 121.385 119.914 0.093 0.000 2.370 177 V HA 0.658 4.779 4.120 0.000 0.000 0.283 177 V C -0.579 175.553 176.094 0.064 0.000 1.023 177 V CA -0.483 61.877 62.300 0.101 0.000 0.857 177 V CB 1.710 33.586 31.823 0.089 0.000 0.985 177 V HN 0.771 nan 8.190 nan 0.000 0.443 178 D N 4.045 124.469 120.400 0.041 0.000 2.392 178 D HA 0.396 5.036 4.640 0.000 0.000 0.228 178 D C 0.227 176.504 176.300 -0.039 0.000 1.074 178 D CA -0.273 53.713 54.000 -0.024 0.000 0.838 178 D CB 1.518 42.297 40.800 -0.035 0.000 1.067 178 D HN 0.719 nan 8.370 nan 0.000 0.511 179 C N 3.224 122.481 119.300 -0.072 0.000 2.693 179 C HA 0.509 4.970 4.460 0.000 0.000 0.286 179 C C 1.505 176.436 174.990 -0.099 0.000 1.277 179 C CA 0.288 59.264 59.018 -0.071 0.000 1.705 179 C CB -1.614 26.101 27.740 -0.041 0.000 1.879 179 C HN 0.854 nan 8.230 nan 0.000 0.607 180 A N 0.395 123.131 122.820 -0.141 0.000 2.861 180 A HA -0.259 4.061 4.320 0.000 0.000 0.261 180 A C 0.699 178.270 177.584 -0.021 0.000 1.351 180 A CA 1.408 53.390 52.037 -0.092 0.000 0.904 180 A CB -2.277 16.712 19.000 -0.018 0.000 1.076 180 A HN 0.848 nan 8.150 nan 0.000 0.729 181 H N -3.509 115.553 119.070 -0.013 0.000 2.822 181 H HA -0.188 4.369 4.556 0.000 0.000 0.295 181 H C 1.010 176.329 175.328 -0.015 0.000 1.151 181 H CA 1.941 57.976 56.048 -0.022 0.000 1.151 181 H CB -1.790 27.965 29.762 -0.012 0.000 1.343 181 H HN 1.705 nan 8.280 nan 0.000 0.382 182 G N -1.170 107.665 108.800 0.059 0.000 2.795 182 G HA2 0.549 4.510 3.960 0.000 0.000 0.267 182 G HA3 0.549 4.510 3.960 0.000 0.000 0.267 182 G C 1.091 176.002 174.900 0.018 0.000 1.362 182 G CA -0.051 45.074 45.100 0.042 0.000 1.048 182 G HN 0.262 nan 8.290 nan 0.000 0.547 183 A N -0.765 122.064 122.820 0.016 0.000 1.997 183 A HA 0.070 4.391 4.320 0.000 0.000 0.221 183 A C 2.531 180.115 177.584 0.001 0.000 1.172 183 A CA 2.681 54.725 52.037 0.012 0.000 0.645 183 A CB -0.782 18.221 19.000 0.004 0.000 0.813 183 A HN 1.370 nan 8.150 nan 0.000 0.454 184 A N -0.499 122.308 122.820 -0.021 0.000 2.168 184 A HA 0.246 4.566 4.320 0.000 0.000 0.215 184 A C 1.306 178.898 177.584 0.013 0.000 1.152 184 A CA 0.598 52.628 52.037 -0.012 0.000 0.716 184 A CB -0.555 18.392 19.000 -0.088 0.000 0.794 184 A HN 0.339 nan 8.150 nan 0.000 0.465 185 S N 0.607 116.274 115.700 -0.055 0.000 2.575 185 S HA 0.201 4.672 4.470 0.000 0.000 0.295 185 S C 0.858 175.320 174.600 -0.230 0.000 1.267 185 S CA 0.379 58.439 58.200 -0.234 0.000 1.074 185 S CB -0.157 62.857 63.200 -0.310 0.000 0.829 185 S HN 0.667 nan 8.310 nan 0.000 0.497 186 H N 1.789 120.909 119.070 0.083 0.000 4.923 186 H HA -0.246 4.310 4.556 0.000 0.000 0.073 186 H C 1.383 176.754 175.328 0.072 0.000 0.574 186 H CA 2.183 58.273 56.048 0.070 0.000 1.046 186 H CB -1.734 28.068 29.762 0.066 0.000 0.465 186 H HN 0.669 nan 8.280 nan 0.000 0.757 187 N N 0.705 119.514 118.700 0.182 0.000 2.104 187 N HA -0.107 4.633 4.740 0.000 0.000 0.190 187 N C 1.751 177.383 175.510 0.203 0.000 1.024 187 N CA 1.485 54.630 53.050 0.160 0.000 0.853 187 N CB -0.240 38.316 38.487 0.115 0.000 1.008 187 N HN 0.137 nan 8.380 nan 0.000 0.424 188 F N 2.007 121.949 119.950 -0.014 0.000 2.146 188 F HA -0.058 4.469 4.527 0.000 0.000 0.298 188 F C 1.938 177.659 175.800 -0.131 0.000 1.096 188 F CA 1.239 59.205 58.000 -0.057 0.000 1.275 188 F CB -0.367 38.575 39.000 -0.096 0.000 1.008 188 F HN -0.064 nan 8.300 nan 0.000 0.480 189 E N 0.269 120.340 120.200 -0.216 0.000 2.110 189 E HA -0.134 4.216 4.350 0.000 0.000 0.193 189 E C 2.325 178.831 176.600 -0.156 0.000 0.988 189 E CA 1.364 57.511 56.400 -0.422 0.000 0.804 189 E CB -0.628 28.985 29.700 -0.144 0.000 0.745 189 E HN 0.407 nan 8.360 nan 0.000 0.458 190 A N 0.485 123.304 122.820 -0.002 0.000 1.969 190 A HA -0.126 4.194 4.320 0.000 0.000 0.218 190 A C 2.095 179.693 177.584 0.023 0.000 1.169 190 A CA 1.061 53.121 52.037 0.038 0.000 0.635 190 A CB -0.472 18.570 19.000 0.071 0.000 0.810 190 A HN 0.269 nan 8.150 nan 0.000 0.445 191 L N -0.326 120.924 121.223 0.044 0.000 2.027 191 L HA -0.031 4.309 4.340 0.000 0.000 0.206 191 L C 2.233 179.175 176.870 0.120 0.000 1.074 191 L CA 1.584 56.493 54.840 0.116 0.000 0.745 191 L CB -0.550 41.652 42.059 0.239 0.000 0.898 191 L HN 0.380 nan 8.230 nan 0.000 0.433 192 L N -0.599 120.559 121.223 -0.108 0.000 2.046 192 L HA -0.213 4.128 4.340 0.000 0.000 0.208 192 L C 2.267 179.222 176.870 0.141 0.000 1.077 192 L CA 1.310 56.094 54.840 -0.093 0.000 0.747 192 L CB -0.840 40.868 42.059 -0.586 0.000 0.896 192 L HN 0.280 nan 8.230 nan 0.000 0.432 193 D N 0.083 120.559 120.400 0.126 0.000 2.149 193 D HA -0.218 4.422 4.640 0.000 0.000 0.198 193 D C 2.099 178.416 176.300 0.027 0.000 0.990 193 D CA 1.131 55.216 54.000 0.142 0.000 0.839 193 D CB -0.031 40.836 40.800 0.110 0.000 0.948 193 D HN 0.071 nan 8.370 nan 0.000 0.460 194 K N -0.097 120.260 120.400 -0.072 0.000 2.211 194 K HA -0.100 4.220 4.320 0.000 0.000 0.204 194 K C 1.263 177.638 176.600 -0.375 0.000 1.047 194 K CA 0.866 56.938 56.287 -0.358 0.000 0.935 194 K CB -0.327 31.870 32.500 -0.505 0.000 0.728 194 K HN 0.107 nan 8.250 nan 0.000 0.452 195 F N -0.436 119.555 119.950 0.068 0.000 2.693 195 F HA 0.292 4.819 4.527 0.000 0.000 0.303 195 F C 1.188 177.057 175.800 0.116 0.000 1.097 195 F CA 0.206 58.303 58.000 0.162 0.000 1.330 195 F CB 0.423 39.508 39.000 0.142 0.000 1.067 195 F HN 0.144 nan 8.300 nan 0.000 0.565 196 G N 1.596 110.516 108.800 0.200 0.000 2.305 196 G HA2 -0.283 3.677 3.960 0.000 0.000 0.287 196 G HA3 -0.283 3.677 3.960 0.000 0.000 0.287 196 G C 0.148 175.151 174.900 0.171 0.000 1.036 196 G CA -0.266 44.922 45.100 0.147 0.000 0.887 196 G HN 0.154 nan 8.290 nan 0.000 0.505 197 I N 0.437 121.146 120.570 0.232 0.000 2.441 197 I HA 0.124 4.294 4.170 0.000 0.000 0.287 197 I C 0.709 176.949 176.117 0.205 0.000 1.049 197 I CA -1.113 60.333 61.300 0.243 0.000 1.381 197 I CB 1.048 39.192 38.000 0.240 0.000 1.409 197 I HN 0.189 nan 8.210 nan 0.000 0.523 198 N N 7.839 126.615 118.700 0.126 0.000 2.448 198 N HA 0.105 4.845 4.740 0.000 0.000 0.250 198 N C -0.956 174.590 175.510 0.060 0.000 1.136 198 N CA -0.058 52.999 53.050 0.011 0.000 0.953 198 N CB -0.264 38.222 38.487 -0.002 0.000 1.251 198 N HN 0.391 nan 8.380 nan 0.000 0.502 199 Y N 0.459 120.760 120.300 0.003 0.000 2.630 199 Y HA 0.817 5.368 4.550 0.000 0.000 0.337 199 Y C -0.979 174.916 175.900 -0.008 0.000 1.051 199 Y CA -1.358 56.735 58.100 -0.011 0.000 1.121 199 Y CB 0.939 39.362 38.460 -0.061 0.000 1.299 199 Y HN -0.054 nan 8.280 nan 0.000 0.498 200 V N 1.849 121.898 119.914 0.225 0.000 2.569 200 V HA 0.405 4.525 4.120 0.000 0.000 0.301 200 V C -0.770 175.438 176.094 0.190 0.000 1.044 200 V CA -0.804 61.582 62.300 0.143 0.000 0.874 200 V CB 1.660 33.520 31.823 0.063 0.000 1.002 200 V HN 0.913 nan 8.190 nan 0.000 0.424 201 S N 4.768 120.582 115.700 0.190 0.000 2.525 201 S HA 0.555 5.025 4.470 0.000 0.000 0.278 201 S C 0.868 175.507 174.600 0.067 0.000 1.234 201 S CA -0.468 57.807 58.200 0.124 0.000 1.058 201 S CB 1.101 64.381 63.200 0.133 0.000 0.983 201 S HN 0.777 nan 8.310 nan 0.000 0.495 202 I N -1.282 119.302 120.570 0.022 0.000 4.327 202 I HA 0.613 4.784 4.170 0.000 0.000 0.331 202 I C 0.519 176.595 176.117 -0.067 0.000 1.348 202 I CA -0.403 60.898 61.300 0.001 0.000 1.152 202 I CB 0.482 38.483 38.000 0.003 0.000 1.151 202 I HN 0.518 nan 8.210 nan 0.000 0.410 203 A N 0.729 123.450 122.820 -0.166 0.000 3.474 203 A HA 0.630 4.950 4.320 0.000 0.000 0.251 203 A C -0.033 177.322 177.584 -0.382 0.000 1.062 203 A CA -0.228 51.483 52.037 -0.543 0.000 0.945 203 A CB 0.038 18.605 19.000 -0.722 0.000 1.296 203 A HN 0.123 nan 8.150 nan 0.000 0.592 204 S N 0.791 116.443 115.700 -0.080 0.000 2.422 204 S HA 0.255 4.725 4.470 0.000 0.000 0.226 204 S C -0.129 174.500 174.600 0.048 0.000 1.242 204 S CA -0.335 57.819 58.200 -0.076 0.000 1.231 204 S CB -0.288 62.812 63.200 -0.167 0.000 1.067 204 S HN 0.543 nan 8.310 nan 0.000 0.462 205 N N 2.980 121.882 118.700 0.335 0.000 2.703 205 N HA 0.263 5.004 4.740 0.000 0.000 0.283 205 N C -3.065 172.486 175.510 0.068 0.000 1.851 205 N CA -1.526 51.650 53.050 0.211 0.000 0.826 205 N CB 1.036 39.622 38.487 0.165 0.000 1.239 205 N HN 0.146 nan 8.380 nan 0.000 0.495 206 P HA 0.190 nan 4.420 nan 0.000 0.268 206 P C -0.431 176.853 177.300 -0.025 0.000 1.204 206 P CA 0.160 63.266 63.100 0.009 0.000 0.768 206 P CB 1.083 32.827 31.700 0.073 0.000 0.842 207 D N 0.727 121.076 120.400 -0.086 0.000 2.513 207 D HA 0.173 4.813 4.640 0.000 0.000 0.222 207 D C 1.278 177.551 176.300 -0.045 0.000 1.210 207 D CA -0.096 53.866 54.000 -0.063 0.000 0.825 207 D CB -0.273 40.467 40.800 -0.101 0.000 1.037 207 D HN 0.581 nan 8.370 nan 0.000 0.506 208 G N 0.522 109.305 108.800 -0.027 0.000 2.225 208 G HA2 -0.277 3.683 3.960 0.000 0.000 0.254 208 G HA3 -0.277 3.683 3.960 0.000 0.000 0.254 208 G C 0.657 175.549 174.900 -0.012 0.000 0.988 208 G CA 0.436 45.539 45.100 0.005 0.000 0.625 208 G HN 0.410 nan 8.290 nan 0.000 0.527 209 L N 0.417 121.567 121.223 -0.122 0.000 3.217 209 L HA 0.264 4.605 4.340 0.000 0.000 0.288 209 L C 1.309 177.848 176.870 -0.551 0.000 1.202 209 L CA 0.613 55.266 54.840 -0.311 0.000 1.027 209 L CB 0.389 42.226 42.059 -0.371 0.000 1.427 209 L HN 0.302 nan 8.230 nan 0.000 0.600 210 N N 0.280 118.807 118.700 -0.288 0.000 2.234 210 N HA 0.094 4.835 4.740 0.000 0.000 0.227 210 N C 0.143 175.652 175.510 -0.002 0.000 1.151 210 N CA -0.293 52.611 53.050 -0.243 0.000 0.865 210 N CB 0.283 38.552 38.487 -0.364 0.000 1.066 210 N HN 0.221 nan 8.380 nan 0.000 0.515 211 I N 1.443 122.053 120.570 0.068 0.000 2.598 211 I HA -0.036 4.134 4.170 0.000 0.000 0.284 211 I C -0.081 176.137 176.117 0.169 0.000 1.140 211 I CA 0.545 61.932 61.300 0.145 0.000 1.420 211 I CB 0.128 38.202 38.000 0.124 0.000 1.387 211 I HN 0.186 nan 8.210 nan 0.000 0.553 212 N N 3.301 122.090 118.700 0.148 0.000 2.900 212 N HA -0.163 4.577 4.740 0.000 0.000 0.240 212 N C -0.260 175.336 175.510 0.144 0.000 0.953 212 N CA 0.842 53.969 53.050 0.128 0.000 0.950 212 N CB -1.371 37.186 38.487 0.118 0.000 1.102 212 N HN 0.371 nan 8.380 nan 0.000 0.593 213 V N 1.232 121.248 119.914 0.170 0.000 2.390 213 V HA 0.353 4.473 4.120 0.000 0.000 0.260 213 V C 1.700 177.869 176.094 0.125 0.000 1.043 213 V CA 0.806 63.198 62.300 0.155 0.000 1.047 213 V CB 0.282 32.169 31.823 0.108 0.000 1.066 213 V HN 0.570 nan 8.190 nan 0.000 0.481 214 G N 3.919 112.780 108.800 0.101 0.000 2.283 214 G HA2 -0.276 3.684 3.960 0.000 0.000 0.280 214 G HA3 -0.276 3.684 3.960 0.000 0.000 0.280 214 G C 0.245 175.181 174.900 0.060 0.000 1.029 214 G CA 0.465 45.610 45.100 0.075 0.000 0.840 214 G HN 1.454 nan 8.290 nan 0.000 0.505 215 C N -3.621 115.712 119.300 0.055 0.000 3.320 215 C HA 1.059 5.519 4.460 0.000 0.000 0.335 215 C C 1.091 176.085 174.990 0.007 0.000 1.430 215 C CA 0.171 59.197 59.018 0.012 0.000 1.271 215 C CB 1.628 29.346 27.740 -0.037 0.000 1.609 215 C HN 2.656 nan 8.230 nan 0.000 0.457 216 G N 0.049 108.833 108.800 -0.026 0.000 2.698 216 G HA2 0.378 4.338 3.960 0.000 0.000 0.225 216 G HA3 0.378 4.338 3.960 0.000 0.000 0.225 216 G C 0.724 175.615 174.900 -0.016 0.000 1.345 216 G CA 0.532 45.617 45.100 -0.024 0.000 0.871 216 G HN 2.534 nan 8.290 nan 0.000 0.540 217 A N -1.273 121.531 122.820 -0.028 0.000 2.019 217 A HA 0.211 4.531 4.320 0.000 0.000 0.219 217 A C 2.474 180.043 177.584 -0.024 0.000 1.164 217 A CA 3.128 55.140 52.037 -0.041 0.000 0.644 217 A CB -0.773 18.180 19.000 -0.079 0.000 0.805 217 A HN 2.325 nan 8.150 nan 0.000 0.449 218 T N -5.422 109.137 114.554 0.007 0.000 3.144 218 T HA 0.183 4.533 4.350 0.000 0.000 0.249 218 T C 0.407 175.128 174.700 0.035 0.000 1.089 218 T CA 0.440 62.555 62.100 0.025 0.000 0.989 218 T CB -0.660 68.257 68.868 0.082 0.000 0.992 218 T HN 0.360 nan 8.240 nan 0.000 0.540 219 C N 1.375 120.690 119.300 0.026 0.000 3.495 219 C HA 0.560 5.021 4.460 0.000 0.000 0.201 219 C C 1.554 176.552 174.990 0.014 0.000 1.408 219 C CA -0.814 58.220 59.018 0.027 0.000 1.367 219 C CB -0.761 27.002 27.740 0.038 0.000 1.845 219 C HN 0.411 nan 8.230 nan 0.000 0.500 220 V N 2.932 122.851 119.914 0.008 0.000 3.078 220 V HA -0.054 4.066 4.120 0.000 0.000 0.265 220 V C 2.291 178.389 176.094 0.007 0.000 1.122 220 V CA 2.812 65.114 62.300 0.003 0.000 1.141 220 V CB 0.047 31.870 31.823 0.000 0.000 0.735 220 V HN 0.898 nan 8.190 nan 0.000 0.498 221 S N 0.573 116.280 115.700 0.012 0.000 2.382 221 S HA -0.248 4.222 4.470 0.000 0.000 0.228 221 S C 1.888 176.496 174.600 0.012 0.000 1.027 221 S CA 2.187 60.395 58.200 0.013 0.000 0.991 221 S CB -0.628 62.582 63.200 0.018 0.000 0.823 221 S HN 0.767 nan 8.310 nan 0.000 0.469 222 N N 0.903 119.610 118.700 0.012 0.000 2.058 222 N HA -0.046 4.694 4.740 0.000 0.000 0.191 222 N C 1.573 177.087 175.510 0.006 0.000 1.037 222 N CA 1.623 54.679 53.050 0.010 0.000 0.848 222 N CB -0.529 37.961 38.487 0.005 0.000 1.021 222 N HN 0.454 nan 8.380 nan 0.000 0.422 223 I N 0.821 121.392 120.570 0.003 0.000 2.394 223 I HA -0.119 4.052 4.170 0.000 0.000 0.251 223 I C 1.703 177.824 176.117 0.007 0.000 1.136 223 I CA 1.274 62.576 61.300 0.004 0.000 1.425 223 I CB -0.095 37.905 38.000 0.001 0.000 1.079 223 I HN 0.089 nan 8.210 nan 0.000 0.425 224 K N 0.059 120.462 120.400 0.006 0.000 2.097 224 K HA -0.144 4.176 4.320 0.000 0.000 0.205 224 K C 2.094 178.698 176.600 0.007 0.000 1.050 224 K CA 1.301 57.592 56.287 0.006 0.000 0.938 224 K CB -0.113 32.391 32.500 0.006 0.000 0.718 224 K HN 0.270 nan 8.250 nan 0.000 0.442 225 K N 0.432 120.838 120.400 0.009 0.000 2.062 225 K HA -0.027 4.293 4.320 0.000 0.000 0.205 225 K C 2.259 178.865 176.600 0.011 0.000 1.051 225 K CA 1.022 57.315 56.287 0.010 0.000 0.941 225 K CB -0.082 32.425 32.500 0.012 0.000 0.719 225 K HN 0.093 nan 8.250 nan 0.000 0.440 226 A N 1.185 124.012 122.820 0.012 0.000 1.902 226 A HA -0.135 4.185 4.320 0.000 0.000 0.217 226 A C 2.372 179.965 177.584 0.015 0.000 1.181 226 A CA 1.446 53.492 52.037 0.015 0.000 0.623 226 A CB -0.727 18.283 19.000 0.017 0.000 0.818 226 A HN 0.063 nan 8.150 nan 0.000 0.443 227 V N 0.056 119.978 119.914 0.013 0.000 2.295 227 V HA -0.300 3.821 4.120 0.000 0.000 0.246 227 V C 2.495 178.594 176.094 0.008 0.000 1.049 227 V CA 2.495 64.802 62.300 0.012 0.000 1.024 227 V CB -0.683 31.145 31.823 0.008 0.000 0.648 227 V HN 0.576 nan 8.190 nan 0.000 0.447 228 K N -0.170 120.234 120.400 0.006 0.000 2.026 228 K HA -0.241 4.080 4.320 0.000 0.000 0.208 228 K C 2.206 178.809 176.600 0.005 0.000 1.048 228 K CA 1.781 58.070 56.287 0.004 0.000 0.929 228 K CB -0.245 32.257 32.500 0.004 0.000 0.713 228 K HN 0.394 nan 8.250 nan 0.000 0.439 229 E N 1.184 121.388 120.200 0.008 0.000 2.038 229 E HA -0.203 4.148 4.350 0.000 0.000 0.195 229 E C 1.797 178.401 176.600 0.008 0.000 1.000 229 E CA 1.563 57.967 56.400 0.008 0.000 0.803 229 E CB -0.004 29.702 29.700 0.011 0.000 0.750 229 E HN 0.131 nan 8.360 nan 0.000 0.448 230 Q N 0.307 120.113 119.800 0.010 0.000 2.482 230 Q HA 0.019 4.359 4.340 0.000 0.000 0.209 230 Q C -0.133 175.871 176.000 0.006 0.000 0.961 230 Q CA 0.425 56.234 55.803 0.010 0.000 0.945 230 Q CB 0.091 28.838 28.738 0.016 0.000 1.012 230 Q HN 0.344 nan 8.270 nan 0.000 0.515 231 K N -0.074 120.329 120.400 0.005 0.000 3.156 231 K HA -0.208 4.112 4.320 0.000 0.000 0.266 231 K C -0.088 176.514 176.600 0.002 0.000 0.966 231 K CA 0.368 56.656 56.287 0.001 0.000 0.719 231 K CB -1.595 30.904 32.500 -0.002 0.000 1.333 231 K HN 0.263 nan 8.250 nan 0.000 0.468 232 A N 0.413 123.239 122.820 0.009 0.000 2.272 232 A HA 0.212 4.532 4.320 0.000 0.000 0.275 232 A C 0.912 178.504 177.584 0.014 0.000 1.096 232 A CA -0.391 51.656 52.037 0.017 0.000 0.822 232 A CB 0.386 19.404 19.000 0.030 0.000 1.088 232 A HN 0.296 nan 8.150 nan 0.000 0.495 233 D N -1.202 119.215 120.400 0.029 0.000 2.346 233 D HA 0.208 4.849 4.640 0.000 0.000 0.206 233 D C -0.401 175.907 176.300 0.013 0.000 1.001 233 D CA 0.771 54.785 54.000 0.024 0.000 0.871 233 D CB 0.482 41.305 40.800 0.039 0.000 0.943 233 D HN 0.251 nan 8.370 nan 0.000 0.518 234 L N -0.341 120.899 121.223 0.029 0.000 2.591 234 L HA 0.546 4.887 4.340 0.000 0.000 0.257 234 L C -1.461 175.417 176.870 0.013 0.000 0.935 234 L CA -0.502 54.329 54.840 -0.015 0.000 0.873 234 L CB 2.236 44.268 42.059 -0.044 0.000 1.397 234 L HN -0.119 nan 8.230 nan 0.000 0.414 235 G N 4.273 113.074 108.800 0.001 0.000 2.530 235 G HA2 0.704 4.665 3.960 0.000 0.000 0.316 235 G HA3 0.704 4.665 3.960 0.000 0.000 0.316 235 G C -1.425 173.487 174.900 0.020 0.000 1.298 235 G CA -0.422 44.689 45.100 0.018 0.000 0.948 235 G HN 0.582 nan 8.290 nan 0.000 0.486 236 I N 1.518 122.114 120.570 0.043 0.000 2.418 236 I HA 0.403 4.573 4.170 0.000 0.000 0.287 236 I C -0.110 176.024 176.117 0.028 0.000 1.008 236 I CA -0.661 60.665 61.300 0.044 0.000 1.104 236 I CB 2.234 40.305 38.000 0.118 0.000 1.264 236 I HN 0.430 nan 8.210 nan 0.000 0.438 237 S N 7.368 123.054 115.700 -0.023 0.000 2.519 237 S HA 0.757 5.227 4.470 0.000 0.000 0.309 237 S C -0.793 173.751 174.600 -0.093 0.000 1.100 237 S CA -0.502 57.671 58.200 -0.045 0.000 1.059 237 S CB 0.769 63.949 63.200 -0.033 0.000 1.008 237 S HN 0.452 nan 8.310 nan 0.000 0.478 238 L N 3.485 124.639 121.223 -0.115 0.000 2.303 238 L HA 0.626 4.966 4.340 0.000 0.000 0.266 238 L C -0.038 176.776 176.870 -0.093 0.000 1.011 238 L CA -1.152 53.599 54.840 -0.150 0.000 0.818 238 L CB 1.550 43.468 42.059 -0.236 0.000 1.326 238 L HN 0.680 nan 8.230 nan 0.000 0.435 239 D N 0.194 120.546 120.400 -0.079 0.000 2.529 239 D HA 0.154 4.794 4.640 0.000 0.000 0.273 239 D C 1.134 177.433 176.300 -0.001 0.000 1.197 239 D CA -0.134 53.854 54.000 -0.020 0.000 1.070 239 D CB 0.853 41.658 40.800 0.008 0.000 1.134 239 D HN 0.545 nan 8.370 nan 0.000 0.590 240 G N -0.114 108.711 108.800 0.042 0.000 2.556 240 G HA2 -0.313 3.648 3.960 0.000 0.000 0.220 240 G HA3 -0.313 3.648 3.960 0.000 0.000 0.220 240 G C 0.914 175.833 174.900 0.032 0.000 1.156 240 G CA 1.673 46.800 45.100 0.045 0.000 0.766 240 G HN 0.758 nan 8.290 nan 0.000 0.583 241 D N -1.017 119.408 120.400 0.041 0.000 2.369 241 D HA 0.369 5.009 4.640 0.000 0.000 0.211 241 D C 1.373 177.679 176.300 0.010 0.000 1.077 241 D CA 0.691 54.713 54.000 0.037 0.000 0.842 241 D CB -0.279 40.563 40.800 0.071 0.000 0.947 241 D HN 0.833 nan 8.370 nan 0.000 0.509 242 A N 1.640 124.450 122.820 -0.017 0.000 2.905 242 A HA -0.212 4.109 4.320 0.000 0.000 0.260 242 A C 0.973 178.529 177.584 -0.046 0.000 1.398 242 A CA 1.235 53.229 52.037 -0.071 0.000 0.840 242 A CB -2.422 16.508 19.000 -0.117 0.000 1.059 242 A HN 0.518 nan 8.150 nan 0.000 0.647 243 D N -1.052 119.356 120.400 0.015 0.000 2.349 243 D HA 0.142 4.783 4.640 0.000 0.000 0.214 243 D C 0.603 176.892 176.300 -0.019 0.000 1.063 243 D CA 0.626 54.672 54.000 0.077 0.000 0.847 243 D CB -0.007 40.918 40.800 0.209 0.000 0.933 243 D HN 0.775 nan 8.370 nan 0.000 0.513 244 R N 0.280 120.675 120.500 -0.175 0.000 2.534 244 R HA 0.628 4.968 4.340 0.000 0.000 0.301 244 R C -1.545 174.625 176.300 -0.216 0.000 0.961 244 R CA -0.816 55.065 56.100 -0.365 0.000 0.871 244 R CB 1.436 31.441 30.300 -0.492 0.000 1.170 244 R HN 0.133 nan 8.270 nan 0.000 0.446 245 I N 5.359 125.816 120.570 -0.188 0.000 2.582 245 I HA 0.465 4.635 4.170 0.000 0.000 0.292 245 I C -1.550 174.499 176.117 -0.113 0.000 1.066 245 I CA -1.043 60.168 61.300 -0.148 0.000 1.053 245 I CB 1.765 39.677 38.000 -0.146 0.000 1.241 245 I HN 0.580 nan 8.210 nan 0.000 0.421 246 I N 7.877 128.393 120.570 -0.090 0.000 2.582 246 I HA 0.467 4.637 4.170 0.000 0.000 0.292 246 I C -0.267 175.826 176.117 -0.040 0.000 1.066 246 I CA -0.557 60.708 61.300 -0.057 0.000 1.053 246 I CB 1.875 39.847 38.000 -0.047 0.000 1.241 246 I HN 0.554 nan 8.210 nan 0.000 0.421 247 I N 4.607 125.164 120.570 -0.021 0.000 2.910 247 I HA 0.899 5.069 4.170 0.000 0.000 0.310 247 I C -0.690 175.426 176.117 -0.001 0.000 1.043 247 I CA -0.878 60.419 61.300 -0.006 0.000 1.053 247 I CB 2.295 40.303 38.000 0.014 0.000 1.242 247 I HN 0.316 nan 8.210 nan 0.000 0.452 248 V N 0.701 120.611 119.914 -0.006 0.000 2.823 248 V HA 0.630 4.750 4.120 0.000 0.000 0.312 248 V C -0.742 175.333 176.094 -0.032 0.000 1.072 248 V CA -0.527 61.766 62.300 -0.010 0.000 0.937 248 V CB 1.508 33.328 31.823 -0.005 0.000 1.013 248 V HN 1.013 nan 8.190 nan 0.000 0.430 249 D N 2.335 122.714 120.400 -0.035 0.000 2.469 249 D HA 0.169 4.810 4.640 0.000 0.000 0.278 249 D C 1.161 177.436 176.300 -0.043 0.000 1.231 249 D CA 0.266 54.230 54.000 -0.061 0.000 1.075 249 D CB 0.308 41.081 40.800 -0.045 0.000 1.121 249 D HN 0.718 nan 8.370 nan 0.000 0.571 250 E N -0.137 120.037 120.200 -0.043 0.000 2.268 250 E HA -0.205 4.145 4.350 0.000 0.000 0.195 250 E C 0.128 176.719 176.600 -0.015 0.000 0.995 250 E CA 0.897 57.282 56.400 -0.025 0.000 0.836 250 E CB -0.867 28.819 29.700 -0.023 0.000 0.763 250 E HN 0.585 nan 8.360 nan 0.000 0.491 251 N N 0.490 119.182 118.700 -0.014 0.000 2.276 251 N HA 0.234 4.974 4.740 0.000 0.000 0.212 251 N C 0.541 176.048 175.510 -0.006 0.000 1.127 251 N CA 0.339 53.384 53.050 -0.009 0.000 0.834 251 N CB 0.947 39.429 38.487 -0.008 0.000 1.014 251 N HN 0.315 nan 8.380 nan 0.000 0.491 252 G N 0.637 109.433 108.800 -0.006 0.000 2.198 252 G HA2 -0.292 3.669 3.960 0.000 0.000 0.260 252 G HA3 -0.292 3.669 3.960 0.000 0.000 0.260 252 G C -0.272 174.627 174.900 -0.001 0.000 1.025 252 G CA -0.073 45.025 45.100 -0.003 0.000 0.769 252 G HN 0.257 nan 8.290 nan 0.000 0.507 253 Q N 0.270 120.068 119.800 -0.003 0.000 2.274 253 Q HA 0.310 4.650 4.340 0.000 0.000 0.256 253 Q C 0.486 176.489 176.000 0.005 0.000 0.927 253 Q CA -0.322 55.482 55.803 0.002 0.000 0.939 253 Q CB 1.476 30.215 28.738 0.002 0.000 1.201 253 Q HN 0.734 nan 8.270 nan 0.000 0.426 254 E N 3.297 123.503 120.200 0.010 0.000 2.384 254 E HA 0.155 4.505 4.350 0.000 0.000 0.266 254 E C -0.876 175.738 176.600 0.024 0.000 1.012 254 E CA -0.063 56.344 56.400 0.013 0.000 0.901 254 E CB 0.516 30.224 29.700 0.013 0.000 0.967 254 E HN 0.469 nan 8.360 nan 0.000 0.435 255 I N 5.088 125.672 120.570 0.024 0.000 2.411 255 I HA 0.154 4.324 4.170 0.000 0.000 0.284 255 I C -0.228 175.900 176.117 0.019 0.000 1.012 255 I CA -0.950 60.373 61.300 0.038 0.000 1.119 255 I CB 1.264 39.294 38.000 0.049 0.000 1.261 255 I HN 0.611 nan 8.210 nan 0.000 0.448 256 D N 4.457 124.871 120.400 0.023 0.000 2.478 256 D HA 0.199 4.839 4.640 0.000 0.000 0.274 256 D C 1.508 177.790 176.300 -0.030 0.000 1.234 256 D CA -0.380 53.620 54.000 -0.000 0.000 1.069 256 D CB 0.428 41.239 40.800 0.018 0.000 1.113 256 D HN 0.458 nan 8.370 nan 0.000 0.571 257 G N -0.852 107.929 108.800 -0.032 0.000 2.469 257 G HA2 -0.294 3.666 3.960 0.000 0.000 0.220 257 G HA3 -0.294 3.666 3.960 0.000 0.000 0.220 257 G C 1.065 175.916 174.900 -0.082 0.000 1.136 257 G CA 1.001 46.079 45.100 -0.036 0.000 0.759 257 G HN 0.493 nan 8.290 nan 0.000 0.562 258 D N 0.592 120.909 120.400 -0.138 0.000 2.084 258 D HA -0.061 4.579 4.640 0.000 0.000 0.196 258 D C 2.705 178.575 176.300 -0.717 0.000 0.985 258 D CA 1.369 55.127 54.000 -0.403 0.000 0.826 258 D CB -0.898 39.669 40.800 -0.389 0.000 0.978 258 D HN 0.296 nan 8.370 nan 0.000 0.456 259 G N 0.786 109.322 108.800 -0.440 0.000 2.422 259 G HA2 -0.207 3.753 3.960 0.000 0.000 0.218 259 G HA3 -0.207 3.753 3.960 0.000 0.000 0.218 259 G C 1.838 176.683 174.900 -0.091 0.000 1.146 259 G CA 0.325 45.314 45.100 -0.184 0.000 0.769 259 G HN 0.251 nan 8.290 nan 0.000 0.547 260 I N -0.167 120.358 120.570 -0.076 0.000 2.179 260 I HA -0.115 4.056 4.170 0.000 0.000 0.242 260 I C 2.563 178.657 176.117 -0.038 0.000 1.088 260 I CA 0.527 61.800 61.300 -0.045 0.000 1.357 260 I CB -0.145 37.823 38.000 -0.053 0.000 1.051 260 I HN 0.149 nan 8.210 nan 0.000 0.409 261 L N 1.144 122.338 121.223 -0.047 0.000 2.083 261 L HA -0.233 4.107 4.340 0.000 0.000 0.209 261 L C 2.101 179.022 176.870 0.086 0.000 1.083 261 L CA 1.916 56.767 54.840 0.017 0.000 0.752 261 L CB -0.856 41.222 42.059 0.032 0.000 0.899 261 L HN 0.246 nan 8.230 nan 0.000 0.433 262 N N -0.519 118.202 118.700 0.035 0.000 2.166 262 N HA -0.191 4.549 4.740 0.000 0.000 0.186 262 N C 1.773 177.383 175.510 0.166 0.000 1.019 262 N CA 1.745 54.870 53.050 0.125 0.000 0.856 262 N CB -0.192 38.287 38.487 -0.013 0.000 0.993 262 N HN 0.476 nan 8.380 nan 0.000 0.426 263 I N 0.017 120.664 120.570 0.127 0.000 2.202 263 I HA -0.229 3.941 4.170 0.000 0.000 0.242 263 I C 1.915 178.148 176.117 0.193 0.000 1.091 263 I CA 0.737 62.150 61.300 0.189 0.000 1.368 263 I CB -0.322 37.757 38.000 0.131 0.000 1.058 263 I HN 0.181 nan 8.210 nan 0.000 0.410 264 L N 0.842 122.112 121.223 0.079 0.000 2.042 264 L HA -0.227 4.113 4.340 0.000 0.000 0.210 264 L C 2.896 179.838 176.870 0.119 0.000 1.076 264 L CA 1.454 56.329 54.840 0.058 0.000 0.749 264 L CB -0.919 41.145 42.059 0.009 0.000 0.893 264 L HN 0.252 nan 8.230 nan 0.000 0.432 265 A N -0.583 122.321 122.820 0.140 0.000 1.978 265 A HA -0.280 4.040 4.320 0.000 0.000 0.220 265 A C 2.257 179.909 177.584 0.114 0.000 1.170 265 A CA 1.818 53.939 52.037 0.140 0.000 0.636 265 A CB -0.505 18.654 19.000 0.264 0.000 0.810 265 A HN 0.503 nan 8.150 nan 0.000 0.448 266 Q N -2.425 117.460 119.800 0.142 0.000 2.378 266 Q HA -0.023 4.317 4.340 0.000 0.000 0.205 266 Q C -0.319 175.544 176.000 -0.228 0.000 0.954 266 Q CA 0.722 56.527 55.803 0.003 0.000 0.901 266 Q CB 0.086 28.875 28.738 0.084 0.000 0.981 266 Q HN 0.805 nan 8.270 nan 0.000 0.483 267 Y N -1.018 119.293 120.300 0.018 0.000 2.629 267 Y HA 0.152 4.702 4.550 0.000 0.000 0.282 267 Y C 1.272 177.141 175.900 -0.053 0.000 0.994 267 Y CA -0.249 57.835 58.100 -0.027 0.000 1.126 267 Y CB 0.564 38.989 38.460 -0.059 0.000 1.187 267 Y HN 0.126 nan 8.280 nan 0.000 0.600 268 S N -1.708 114.029 115.700 0.061 0.000 2.419 268 S HA -0.187 4.283 4.470 0.000 0.000 0.233 268 S C 1.305 175.919 174.600 0.023 0.000 1.016 268 S CA 1.722 59.945 58.200 0.039 0.000 0.974 268 S CB 0.017 63.228 63.200 0.018 0.000 0.786 268 S HN 0.370 nan 8.310 nan 0.000 0.492 269 D N 2.010 122.415 120.400 0.007 0.000 2.097 269 D HA 0.044 4.684 4.640 0.000 0.000 0.195 269 D C 1.842 178.114 176.300 -0.048 0.000 0.989 269 D CA 1.091 55.089 54.000 -0.003 0.000 0.827 269 D CB -0.438 40.364 40.800 0.002 0.000 0.966 269 D HN 0.455 nan 8.370 nan 0.000 0.456 270 I N 0.295 120.789 120.570 -0.126 0.000 2.567 270 I HA -0.202 3.968 4.170 0.000 0.000 0.257 270 I C 1.345 177.359 176.117 -0.171 0.000 1.184 270 I CA 0.526 61.600 61.300 -0.377 0.000 1.451 270 I CB -0.004 37.700 38.000 -0.494 0.000 1.089 270 I HN 0.040 nan 8.210 nan 0.000 0.441 271 C N 0.969 120.256 119.300 -0.022 0.000 2.625 271 C HA 0.382 4.843 4.460 0.000 0.000 0.285 271 C C 1.830 176.895 174.990 0.125 0.000 1.279 271 C CA 0.386 59.457 59.018 0.088 0.000 1.698 271 C CB -1.093 26.686 27.740 0.064 0.000 1.821 271 C HN 0.794 nan 8.230 nan 0.000 0.600 272 G N 0.082 108.923 108.800 0.068 0.000 2.232 272 G HA2 0.224 4.184 3.960 0.000 0.000 0.226 272 G HA3 0.224 4.184 3.960 0.000 0.000 0.226 272 G C 0.455 175.400 174.900 0.076 0.000 0.996 272 G CA -0.022 45.131 45.100 0.088 0.000 0.626 272 G HN 1.758 nan 8.290 nan 0.000 0.509 273 G N -2.223 106.616 108.800 0.064 0.000 2.674 273 G HA2 0.545 4.506 3.960 0.000 0.000 0.686 273 G HA3 0.545 4.506 3.960 0.000 0.000 0.686 273 G C -0.514 174.419 174.900 0.054 0.000 1.195 273 G CA 0.828 45.957 45.100 0.049 0.000 0.776 273 G HN 2.137 nan 8.290 nan 0.000 0.654 274 T N -0.153 114.415 114.554 0.023 0.000 3.047 274 T HA 0.514 4.864 4.350 0.000 0.000 0.340 274 T C 0.816 175.471 174.700 -0.074 0.000 1.421 274 T CA 0.109 62.210 62.100 0.002 0.000 1.090 274 T CB 1.093 69.954 68.868 -0.011 0.000 1.292 274 T HN 0.636 nan 8.240 nan 0.000 0.480 275 N N 1.290 119.933 118.700 -0.094 0.000 2.422 275 N HA 0.367 5.107 4.740 0.000 0.000 0.181 275 N C 0.688 175.842 175.510 -0.594 0.000 1.080 275 N CA 0.070 53.021 53.050 -0.165 0.000 0.893 275 N CB 0.425 38.965 38.487 0.088 0.000 0.973 275 N HN 0.741 nan 8.380 nan 0.000 0.456 276 G N -0.269 107.896 108.800 -1.059 0.000 2.559 276 G HA2 0.477 4.437 3.960 0.000 0.000 0.291 276 G HA3 0.477 4.437 3.960 0.000 0.000 0.291 276 G C -2.018 172.426 174.900 -0.760 0.000 1.424 276 G CA -0.551 43.731 45.100 -1.364 0.000 0.786 276 G HN -0.151 nan 8.290 nan 0.000 0.485 277 I N 0.652 120.968 120.570 -0.423 0.000 2.465 277 I HA 0.477 4.648 4.170 0.000 0.000 0.291 277 I C -0.368 175.756 176.117 0.012 0.000 1.014 277 I CA -0.913 60.294 61.300 -0.155 0.000 1.093 277 I CB 1.609 39.412 38.000 -0.329 0.000 1.267 277 I HN 0.178 nan 8.210 nan 0.000 0.431 278 V N 5.716 125.681 119.914 0.085 0.000 2.370 278 V HA 0.718 4.838 4.120 0.000 0.000 0.283 278 V C 0.646 176.779 176.094 0.064 0.000 1.023 278 V CA -0.235 62.081 62.300 0.028 0.000 0.857 278 V CB 1.341 33.225 31.823 0.103 0.000 0.985 278 V HN 0.986 nan 8.190 nan 0.000 0.443 279 G N 3.634 112.418 108.800 -0.027 0.000 3.122 279 G HA2 0.827 4.787 3.960 0.000 0.000 0.180 279 G HA3 0.827 4.787 3.960 0.000 0.000 0.180 279 G C -0.133 174.799 174.900 0.053 0.000 1.279 279 G CA 0.242 45.450 45.100 0.181 0.000 0.987 279 G HN 0.743 nan 8.290 nan 0.000 0.589 280 T N -3.027 111.605 114.554 0.131 0.000 2.669 280 T HA 0.565 4.915 4.350 0.000 0.000 0.283 280 T C -0.401 174.355 174.700 0.094 0.000 1.019 280 T CA -0.728 61.420 62.100 0.079 0.000 1.039 280 T CB 1.539 70.466 68.868 0.099 0.000 1.374 280 T HN 0.362 nan 8.240 nan 0.000 0.523 287 Y N 2.585 122.755 120.300 -0.217 0.000 2.243 287 Y HA 0.196 4.746 4.550 0.000 0.000 0.293 287 Y C 2.475 178.050 175.900 -0.541 0.000 1.124 287 Y CA 1.291 59.130 58.100 -0.435 0.000 1.159 287 Y CB -0.290 37.957 38.460 -0.355 0.000 1.008 287 Y HN 0.357 nan 8.280 nan 0.000 0.527 288 E N 0.464 120.554 120.200 -0.183 0.000 2.058 288 E HA -0.241 4.109 4.350 0.000 0.000 0.194 288 E C 1.682 178.269 176.600 -0.021 0.000 0.997 288 E CA 1.440 57.762 56.400 -0.130 0.000 0.801 288 E CB -0.061 29.685 29.700 0.077 0.000 0.746 288 E HN 0.387 nan 8.360 nan 0.000 0.450 289 N N -0.128 118.546 118.700 -0.044 0.000 2.120 289 N HA -0.180 4.560 4.740 0.000 0.000 0.188 289 N C 1.718 177.207 175.510 -0.035 0.000 1.024 289 N CA 1.364 54.398 53.050 -0.026 0.000 0.852 289 N CB -0.624 37.839 38.487 -0.040 0.000 1.003 289 N HN 0.336 nan 8.380 nan 0.000 0.424 290 H N -0.342 118.598 119.070 -0.217 0.000 2.357 290 H HA -0.058 4.499 4.556 0.000 0.000 0.301 290 H C 1.380 176.594 175.328 -0.189 0.000 1.082 290 H CA 1.594 57.497 56.048 -0.241 0.000 1.342 290 H CB -0.169 29.386 29.762 -0.345 0.000 1.389 290 H HN 0.193 nan 8.280 nan 0.000 0.511 291 Y N 0.257 120.515 120.300 -0.069 0.000 2.181 291 Y HA -0.131 4.420 4.550 0.000 0.000 0.288 291 Y C 2.915 178.760 175.900 -0.092 0.000 1.146 291 Y CA 1.516 59.551 58.100 -0.109 0.000 1.164 291 Y CB -0.515 37.882 38.460 -0.106 0.000 0.982 291 Y HN 0.159 nan 8.280 nan 0.000 0.515 292 R N 0.250 120.806 120.500 0.093 0.000 2.075 292 R HA -0.121 4.219 4.340 0.000 0.000 0.232 292 R C 2.301 178.594 176.300 -0.012 0.000 1.126 292 R CA 1.148 57.279 56.100 0.051 0.000 0.963 292 R CB -0.388 29.947 30.300 0.057 0.000 0.858 292 R HN 0.295 nan 8.270 nan 0.000 0.435 293 A N 0.674 123.457 122.820 -0.062 0.000 2.015 293 A HA -0.079 4.241 4.320 0.000 0.000 0.219 293 A C 1.228 178.739 177.584 -0.120 0.000 1.163 293 A CA 1.225 53.208 52.037 -0.090 0.000 0.646 293 A CB -0.139 18.797 19.000 -0.107 0.000 0.806 293 A HN 0.378 nan 8.150 nan 0.000 0.448 294 N N -0.088 118.516 118.700 -0.160 0.000 2.238 294 N HA 0.053 4.793 4.740 0.000 0.000 0.222 294 N C -0.602 174.868 175.510 -0.066 0.000 1.133 294 N CA -0.006 52.959 53.050 -0.142 0.000 0.854 294 N CB 0.534 38.881 38.487 -0.234 0.000 1.041 294 N HN 0.159 nan 8.380 nan 0.000 0.510 295 K N 0.404 120.782 120.400 -0.036 0.000 3.071 295 K HA -0.170 4.151 4.320 0.000 0.000 0.265 295 K C -0.379 176.214 176.600 -0.012 0.000 1.060 295 K CA 0.617 56.895 56.287 -0.016 0.000 0.767 295 K CB -2.093 30.394 32.500 -0.022 0.000 1.241 295 K HN 0.411 nan 8.250 nan 0.000 0.486 296 I N 1.525 122.102 120.570 0.013 0.000 2.355 296 I HA 0.177 4.348 4.170 0.000 0.000 0.288 296 I C -1.998 174.110 176.117 -0.015 0.000 0.999 296 I CA -2.364 58.931 61.300 -0.009 0.000 1.163 296 I CB 1.455 39.483 38.000 0.047 0.000 1.316 296 I HN -0.211 nan 8.210 nan 0.000 0.454 297 P HA 0.015 nan 4.420 nan 0.000 0.264 297 P C -1.017 176.251 177.300 -0.053 0.000 1.193 297 P CA 0.265 63.332 63.100 -0.055 0.000 0.763 297 P CB 0.238 31.879 31.700 -0.098 0.000 0.810 298 F N 4.750 124.618 119.950 -0.137 0.000 2.547 298 F HA 0.604 5.131 4.527 0.000 0.000 0.316 298 F C -1.401 174.353 175.800 -0.077 0.000 1.121 298 F CA -1.142 56.758 58.000 -0.166 0.000 0.911 298 F CB 1.043 39.969 39.000 -0.122 0.000 1.179 298 F HN 0.058 nan 8.300 nan 0.000 0.443 299 I N 5.705 125.777 120.570 -0.830 0.000 2.436 299 I HA 0.444 4.614 4.170 0.000 0.000 0.289 299 I C -0.621 174.955 176.117 -0.902 0.000 1.010 299 I CA -0.524 60.361 61.300 -0.692 0.000 1.098 299 I CB 2.006 39.755 38.000 -0.418 0.000 1.266 299 I HN 0.468 nan 8.210 nan 0.000 0.434 300 R N 3.859 123.990 120.500 -0.615 0.000 2.196 300 R HA 0.423 4.764 4.340 0.000 0.000 0.340 300 R C 0.025 176.221 176.300 -0.173 0.000 1.043 300 R CA -0.384 55.503 56.100 -0.355 0.000 0.883 300 R CB 1.270 31.481 30.300 -0.149 0.000 1.078 300 R HN 0.628 nan 8.270 nan 0.000 0.462 301 S N 1.453 117.090 115.700 -0.105 0.000 2.614 301 S HA 0.025 4.495 4.470 0.000 0.000 0.265 301 S C 0.801 175.361 174.600 -0.066 0.000 1.303 301 S CA -0.496 57.680 58.200 -0.040 0.000 1.000 301 S CB 0.774 63.996 63.200 0.037 0.000 0.935 301 S HN 0.606 nan 8.310 nan 0.000 0.551 302 K N 2.340 122.647 120.400 -0.155 0.000 3.077 302 K HA 0.133 4.453 4.320 0.000 0.000 0.269 302 K C -0.255 176.182 176.600 -0.271 0.000 0.973 302 K CA 0.147 56.234 56.287 -0.333 0.000 1.162 302 K CB -1.026 31.070 32.500 -0.675 0.000 1.079 302 K HN 0.570 nan 8.250 nan 0.000 0.456 303 V N -0.015 119.879 119.914 -0.033 0.000 3.677 303 V HA -0.223 3.898 4.120 0.000 0.000 0.479 303 V C 0.183 176.405 176.094 0.213 0.000 0.682 303 V CA 0.838 63.182 62.300 0.074 0.000 1.977 303 V CB -1.356 30.492 31.823 0.042 0.000 2.402 303 V HN 1.001 nan 8.190 nan 0.000 0.501 304 G N 5.038 113.951 108.800 0.189 0.000 2.601 304 G HA2 -0.149 3.811 3.960 0.000 0.000 0.261 304 G HA3 -0.149 3.811 3.960 0.000 0.000 0.261 304 G C -0.144 174.833 174.900 0.129 0.000 1.289 304 G CA 0.828 46.014 45.100 0.143 0.000 0.920 304 G HN 2.415 nan 8.290 nan 0.000 0.571 305 D N 0.198 120.589 120.400 -0.014 0.000 6.046 305 D HA -0.157 4.483 4.640 0.000 0.000 0.178 305 D C 1.506 177.609 176.300 -0.329 0.000 1.205 305 D CA 2.191 56.104 54.000 -0.145 0.000 0.863 305 D CB -0.421 40.307 40.800 -0.120 0.000 1.299 305 D HN 1.240 nan 8.370 nan 0.000 0.724 306 R N 1.091 121.466 120.500 -0.208 0.000 3.884 306 R HA -0.349 3.992 4.340 0.000 0.000 0.464 306 R C 0.742 176.932 176.300 -0.183 0.000 0.963 306 R CA 1.672 57.649 56.100 -0.205 0.000 1.408 306 R CB -1.615 28.536 30.300 -0.247 0.000 2.054 306 R HN 0.482 nan 8.270 nan 0.000 0.522 307 Y N -0.469 119.819 120.300 -0.019 0.000 2.263 307 Y HA -0.058 4.492 4.550 0.000 0.000 0.292 307 Y C 2.424 178.318 175.900 -0.010 0.000 1.130 307 Y CA 1.374 59.462 58.100 -0.021 0.000 1.179 307 Y CB -0.088 38.364 38.460 -0.014 0.000 0.998 307 Y HN -0.024 nan 8.280 nan 0.000 0.532 308 V N -0.164 119.840 119.914 0.150 0.000 2.407 308 V HA -0.271 3.850 4.120 0.000 0.000 0.248 308 V C 2.295 178.438 176.094 0.081 0.000 1.055 308 V CA 1.621 63.986 62.300 0.109 0.000 1.049 308 V CB -0.779 31.107 31.823 0.104 0.000 0.662 308 V HN 0.342 nan 8.190 nan 0.000 0.455 309 L N 0.380 121.634 121.223 0.051 0.000 2.005 309 L HA -0.131 4.210 4.340 0.000 0.000 0.207 309 L C 2.410 179.250 176.870 -0.049 0.000 1.072 309 L CA 1.943 56.793 54.840 0.017 0.000 0.744 309 L CB -0.733 41.333 42.059 0.012 0.000 0.895 309 L HN 0.352 nan 8.230 nan 0.000 0.433 310 E N -0.598 119.568 120.200 -0.057 0.000 2.160 310 E HA -0.228 4.123 4.350 0.000 0.000 0.195 310 E C 1.689 178.240 176.600 -0.081 0.000 0.991 310 E CA 1.260 57.606 56.400 -0.090 0.000 0.810 310 E CB -0.159 29.510 29.700 -0.051 0.000 0.742 310 E HN 0.564 nan 8.360 nan 0.000 0.466 311 D N 0.543 120.941 120.400 -0.003 0.000 2.149 311 D HA -0.064 4.576 4.640 0.000 0.000 0.201 311 D C 2.055 178.387 176.300 0.052 0.000 0.972 311 D CA 0.562 54.582 54.000 0.033 0.000 0.835 311 D CB -0.012 40.872 40.800 0.140 0.000 0.966 311 D HN 0.138 nan 8.370 nan 0.000 0.476 312 L N 0.266 121.521 121.223 0.053 0.000 2.017 312 L HA -0.157 4.183 4.340 0.000 0.000 0.208 312 L C 2.521 179.384 176.870 -0.012 0.000 1.073 312 L CA 0.726 55.611 54.840 0.076 0.000 0.745 312 L CB -0.314 41.808 42.059 0.106 0.000 0.894 312 L HN -0.058 nan 8.230 nan 0.000 0.432 313 V N -0.124 119.741 119.914 -0.081 0.000 2.427 313 V HA -0.291 3.830 4.120 0.000 0.000 0.248 313 V C 2.519 178.498 176.094 -0.192 0.000 1.051 313 V CA 1.727 63.947 62.300 -0.133 0.000 1.048 313 V CB -0.540 31.159 31.823 -0.206 0.000 0.666 313 V HN 0.439 nan 8.190 nan 0.000 0.456 314 K N -0.651 119.578 120.400 -0.284 0.000 2.097 314 K HA -0.186 4.134 4.320 0.000 0.000 0.206 314 K C 1.879 178.124 176.600 -0.592 0.000 1.049 314 K CA 1.859 57.861 56.287 -0.475 0.000 0.933 314 K CB -0.128 31.971 32.500 -0.669 0.000 0.717 314 K HN 0.539 nan 8.250 nan 0.000 0.442 315 Y N -0.638 119.466 120.300 -0.327 0.000 2.462 315 Y HA 0.246 4.796 4.550 0.000 0.000 0.261 315 Y C 1.154 176.766 175.900 -0.480 0.000 1.146 315 Y CA 0.304 58.071 58.100 -0.555 0.000 1.283 315 Y CB 0.846 38.656 38.460 -1.084 0.000 1.090 315 Y HN 0.290 nan 8.280 nan 0.000 0.526 316 G N -0.186 108.537 108.800 -0.129 0.000 2.198 316 G HA2 -0.294 3.666 3.960 0.000 0.000 0.257 316 G HA3 -0.294 3.666 3.960 0.000 0.000 0.257 316 G C -0.507 174.541 174.900 0.246 0.000 1.042 316 G CA -0.171 44.952 45.100 0.038 0.000 0.791 316 G HN 0.180 nan 8.290 nan 0.000 0.502 317 Y N -0.857 119.499 120.300 0.092 0.000 2.403 317 Y HA 0.657 5.207 4.550 0.000 0.000 0.323 317 Y C 1.287 177.232 175.900 0.075 0.000 1.226 317 Y CA -1.843 56.302 58.100 0.075 0.000 1.235 317 Y CB 1.201 39.700 38.460 0.066 0.000 1.248 317 Y HN -0.062 nan 8.280 nan 0.000 0.489 318 K N 1.125 121.666 120.400 0.234 0.000 2.329 318 K HA 0.327 4.647 4.320 0.000 0.000 0.198 318 K C 0.002 176.701 176.600 0.165 0.000 1.085 318 K CA 0.566 56.959 56.287 0.177 0.000 0.961 318 K CB 0.666 33.256 32.500 0.150 0.000 0.971 318 K HN 0.519 nan 8.250 nan 0.000 0.502 319 I N 1.415 122.066 120.570 0.136 0.000 2.330 319 I HA 0.354 4.524 4.170 0.000 0.000 0.289 319 I C 0.092 176.277 176.117 0.112 0.000 1.001 319 I CA -0.674 60.697 61.300 0.119 0.000 1.193 319 I CB 1.788 39.840 38.000 0.088 0.000 1.345 319 I HN -0.022 nan 8.210 nan 0.000 0.461 320 G N 3.346 112.222 108.800 0.126 0.000 2.690 320 G HA2 0.833 4.794 3.960 0.000 0.000 0.293 320 G HA3 0.833 4.794 3.960 0.000 0.000 0.293 320 G C -1.079 173.895 174.900 0.123 0.000 1.399 320 G CA -0.771 44.404 45.100 0.124 0.000 0.890 320 G HN 0.829 nan 8.290 nan 0.000 0.485 321 G N -0.668 108.205 108.800 0.122 0.000 2.506 321 G HA2 0.680 4.641 3.960 0.000 0.000 0.292 321 G HA3 0.680 4.641 3.960 0.000 0.000 0.292 321 G C -1.164 173.811 174.900 0.124 0.000 1.425 321 G CA -0.327 44.845 45.100 0.121 0.000 0.788 321 G HN 0.909 nan 8.290 nan 0.000 0.490 322 E N -1.169 119.107 120.200 0.127 0.000 2.393 322 E HA 0.611 4.962 4.350 0.000 0.000 0.265 322 E C 0.766 177.420 176.600 0.091 0.000 0.941 322 E CA -0.225 56.250 56.400 0.124 0.000 0.801 322 E CB 1.670 31.457 29.700 0.145 0.000 1.313 322 E HN 0.363 nan 8.360 nan 0.000 0.435 323 S N 0.544 116.296 115.700 0.086 0.000 2.359 323 S HA -0.208 4.263 4.470 0.000 0.000 0.224 323 S C 1.926 176.547 174.600 0.035 0.000 1.035 323 S CA 2.282 60.518 58.200 0.059 0.000 1.018 323 S CB -0.733 62.511 63.200 0.074 0.000 0.876 323 S HN 0.609 nan 8.310 nan 0.000 0.448 324 S N -0.114 115.617 115.700 0.051 0.000 2.440 324 S HA 0.130 4.600 4.470 0.000 0.000 0.238 324 S C 1.608 176.157 174.600 -0.086 0.000 1.010 324 S CA 1.473 59.674 58.200 0.001 0.000 0.972 324 S CB -0.670 62.565 63.200 0.058 0.000 0.774 324 S HN 1.348 nan 8.310 nan 0.000 0.501 325 G N -0.272 108.490 108.800 -0.064 0.000 2.205 325 G HA2 -0.147 3.813 3.960 0.000 0.000 0.180 325 G HA3 -0.147 3.813 3.960 0.000 0.000 0.180 325 G C -0.306 174.503 174.900 -0.152 0.000 1.004 325 G CA -0.228 44.797 45.100 -0.124 0.000 0.670 325 G HN 0.672 nan 8.290 nan 0.000 0.496 326 H N 0.467 119.545 119.070 0.015 0.000 2.944 326 H HA 0.491 5.047 4.556 0.000 0.000 0.278 326 H C 0.032 175.389 175.328 0.047 0.000 1.083 326 H CA 0.192 56.261 56.048 0.035 0.000 1.479 326 H CB 1.176 30.967 29.762 0.048 0.000 1.486 326 H HN 0.162 nan 8.280 nan 0.000 0.493 327 V N 6.094 126.089 119.914 0.134 0.000 2.448 327 V HA 0.311 4.431 4.120 0.000 0.000 0.295 327 V C 0.132 176.314 176.094 0.148 0.000 1.025 327 V CA -0.679 61.690 62.300 0.115 0.000 0.859 327 V CB 1.460 33.319 31.823 0.059 0.000 0.988 327 V HN 0.628 nan 8.190 nan 0.000 0.431 328 I N 4.277 124.939 120.570 0.154 0.000 2.474 328 I HA 0.498 4.668 4.170 0.000 0.000 0.294 328 I C -0.317 175.910 176.117 0.184 0.000 1.005 328 I CA -0.432 60.970 61.300 0.170 0.000 1.113 328 I CB 1.919 40.017 38.000 0.164 0.000 1.289 328 I HN 0.507 nan 8.210 nan 0.000 0.436 329 N N 6.506 125.336 118.700 0.217 0.000 2.573 329 N HA 0.333 5.074 4.740 0.000 0.000 0.262 329 N C 0.196 175.832 175.510 0.211 0.000 1.029 329 N CA -0.370 52.827 53.050 0.245 0.000 0.882 329 N CB 1.496 40.207 38.487 0.373 0.000 1.204 329 N HN 0.627 nan 8.380 nan 0.000 0.519 330 L N 2.494 123.828 121.223 0.185 0.000 2.456 330 L HA -0.016 4.325 4.340 0.000 0.000 0.224 330 L C 1.299 178.255 176.870 0.143 0.000 1.148 330 L CA 0.628 55.565 54.840 0.162 0.000 0.825 330 L CB -0.178 41.987 42.059 0.176 0.000 0.937 330 L HN 0.500 nan 8.230 nan 0.000 0.450 331 N N -0.723 118.088 118.700 0.184 0.000 2.364 331 N HA -0.176 4.565 4.740 0.000 0.000 0.183 331 N C 1.317 176.966 175.510 0.232 0.000 1.022 331 N CA 1.144 54.311 53.050 0.195 0.000 0.883 331 N CB 0.138 38.760 38.487 0.225 0.000 0.965 331 N HN 0.259 nan 8.380 nan 0.000 0.438 332 F N -0.992 118.954 119.950 -0.006 0.000 2.570 332 F HA 0.413 4.940 4.527 0.000 0.000 0.290 332 F C 0.910 176.577 175.800 -0.221 0.000 0.910 332 F CA -0.147 57.756 58.000 -0.162 0.000 1.119 332 F CB 0.205 38.948 39.000 -0.429 0.000 0.922 332 F HN -0.151 nan 8.300 nan 0.000 0.703 333 G N -0.616 108.108 108.800 -0.126 0.000 2.932 333 G HA2 0.426 4.387 3.960 0.000 0.000 0.283 333 G HA3 0.426 4.387 3.960 0.000 0.000 0.283 333 G C -0.076 174.752 174.900 -0.120 0.000 1.336 333 G CA 0.177 45.174 45.100 -0.171 0.000 1.056 333 G HN 0.142 nan 8.290 nan 0.000 0.522 334 T N -3.947 110.494 114.554 -0.189 0.000 3.111 334 T HA 0.435 4.786 4.350 0.000 0.000 0.284 334 T C 0.432 175.135 174.700 0.005 0.000 0.983 334 T CA 0.366 62.331 62.100 -0.226 0.000 0.900 334 T CB 0.402 68.727 68.868 -0.906 0.000 1.132 334 T HN 0.707 nan 8.240 nan 0.000 0.531 335 T N 0.108 114.669 114.554 0.012 0.000 2.792 335 T HA 0.605 4.955 4.350 0.000 0.000 0.303 335 T C -0.390 174.379 174.700 0.114 0.000 1.310 335 T CA -0.117 62.033 62.100 0.083 0.000 1.007 335 T CB 1.344 70.213 68.868 0.000 0.000 1.335 335 T HN 0.379 nan 8.240 nan 0.000 0.504 336 G N 1.544 110.441 108.800 0.162 0.000 2.340 336 G HA2 0.430 4.390 3.960 0.000 0.000 0.245 336 G HA3 0.430 4.390 3.960 0.000 0.000 0.245 336 G C -0.762 174.227 174.900 0.149 0.000 1.294 336 G CA 0.177 45.389 45.100 0.186 0.000 0.896 336 G HN 0.558 nan 8.290 nan 0.000 0.522 337 D N 1.264 121.750 120.400 0.143 0.000 2.476 337 D HA 0.329 4.970 4.640 0.000 0.000 0.251 337 D C 1.209 177.560 176.300 0.086 0.000 1.291 337 D CA -0.102 53.981 54.000 0.139 0.000 0.939 337 D CB 1.187 42.127 40.800 0.233 0.000 1.221 337 D HN 0.332 nan 8.370 nan 0.000 0.567 338 G N 2.543 111.332 108.800 -0.018 0.000 2.402 338 G HA2 -0.169 3.791 3.960 0.000 0.000 0.216 338 G HA3 -0.169 3.791 3.960 0.000 0.000 0.216 338 G C 1.411 176.182 174.900 -0.215 0.000 1.162 338 G CA 0.571 45.589 45.100 -0.136 0.000 0.777 338 G HN 0.472 nan 8.290 nan 0.000 0.539 339 L N -0.519 120.585 121.223 -0.197 0.000 2.017 339 L HA 0.071 4.411 4.340 0.000 0.000 0.208 339 L C 2.450 179.328 176.870 0.012 0.000 1.073 339 L CA 1.259 55.993 54.840 -0.176 0.000 0.745 339 L CB -0.847 41.254 42.059 0.068 0.000 0.894 339 L HN 0.225 nan 8.230 nan 0.000 0.432 340 F N 0.195 120.116 119.950 -0.048 0.000 2.171 340 F HA -0.215 4.312 4.527 0.000 0.000 0.300 340 F C 2.430 178.077 175.800 -0.254 0.000 1.090 340 F CA 1.842 59.749 58.000 -0.154 0.000 1.293 340 F CB -0.522 38.453 39.000 -0.040 0.000 1.013 340 F HN 0.012 nan 8.300 nan 0.000 0.486 341 T N 0.489 114.957 114.554 -0.144 0.000 2.746 341 T HA -0.161 4.189 4.350 0.000 0.000 0.267 341 T C 2.254 176.724 174.700 -0.383 0.000 1.039 341 T CA 1.276 63.217 62.100 -0.266 0.000 1.142 341 T CB -0.829 67.970 68.868 -0.115 0.000 0.866 341 T HN 0.355 nan 8.240 nan 0.000 0.444 342 A N 1.841 124.485 122.820 -0.293 0.000 1.892 342 A HA -0.102 4.218 4.320 0.000 0.000 0.218 342 A C 2.226 179.559 177.584 -0.417 0.000 1.188 342 A CA 1.320 53.209 52.037 -0.247 0.000 0.631 342 A CB -0.700 18.296 19.000 -0.007 0.000 0.822 342 A HN 0.402 nan 8.150 nan 0.000 0.447 343 I N -0.223 120.022 120.570 -0.541 0.000 2.252 343 I HA -0.246 3.924 4.170 0.000 0.000 0.245 343 I C 2.608 178.061 176.117 -1.107 0.000 1.102 343 I CA 1.500 62.303 61.300 -0.829 0.000 1.385 343 I CB -1.727 35.747 38.000 -0.877 0.000 1.064 343 I HN 0.486 nan 8.210 nan 0.000 0.414 344 Q N 0.536 119.580 119.800 -1.260 0.000 2.045 344 Q HA -0.205 4.135 4.340 0.000 0.000 0.206 344 Q C 2.475 177.978 176.000 -0.828 0.000 0.991 344 Q CA 1.523 56.662 55.803 -1.105 0.000 0.851 344 Q CB -0.246 27.989 28.738 -0.838 0.000 0.911 344 Q HN 0.456 nan 8.270 nan 0.000 0.418 345 L N 0.326 121.072 121.223 -0.795 0.000 2.013 345 L HA -0.264 4.076 4.340 0.000 0.000 0.212 345 L C 2.371 178.458 176.870 -1.304 0.000 1.073 345 L CA 1.185 55.392 54.840 -1.055 0.000 0.753 345 L CB -0.515 41.071 42.059 -0.788 0.000 0.890 345 L HN 0.294 nan 8.230 nan 0.000 0.432 346 L N -0.754 119.953 121.223 -0.860 0.000 2.131 346 L HA -0.182 4.158 4.340 0.000 0.000 0.210 346 L C 2.821 179.381 176.870 -0.516 0.000 1.092 346 L CA 0.947 55.377 54.840 -0.683 0.000 0.759 346 L CB -0.704 41.014 42.059 -0.567 0.000 0.903 346 L HN 0.257 nan 8.230 nan 0.000 0.435 347 A N 0.340 122.835 122.820 -0.542 0.000 1.898 347 A HA -0.147 4.173 4.320 0.000 0.000 0.216 347 A C 2.209 179.575 177.584 -0.364 0.000 1.181 347 A CA 1.346 53.202 52.037 -0.302 0.000 0.620 347 A CB -0.520 18.366 19.000 -0.190 0.000 0.819 347 A HN 0.323 nan 8.150 nan 0.000 0.442 348 I N -1.371 118.809 120.570 -0.651 0.000 2.202 348 I HA -0.214 3.956 4.170 0.000 0.000 0.242 348 I C 1.752 177.448 176.117 -0.702 0.000 1.091 348 I CA 1.110 61.910 61.300 -0.833 0.000 1.368 348 I CB -0.366 36.982 38.000 -1.086 0.000 1.058 348 I HN 0.280 nan 8.210 nan 0.000 0.410 349 F N 0.576 120.123 119.950 -0.672 0.000 2.641 349 F HA -0.088 4.439 4.527 0.000 0.000 0.298 349 F C 2.395 178.180 175.800 -0.025 0.000 1.146 349 F CA 0.543 58.177 58.000 -0.610 0.000 1.464 349 F CB -1.185 37.488 39.000 -0.545 0.000 1.101 349 F HN -0.024 nan 8.300 nan 0.000 0.585 350 S N -0.919 114.852 115.700 0.118 0.000 2.548 350 S HA -0.022 4.449 4.470 0.000 0.000 0.215 350 S C 1.856 176.559 174.600 0.171 0.000 0.976 350 S CA 0.102 58.413 58.200 0.186 0.000 0.908 350 S CB 0.002 63.291 63.200 0.148 0.000 0.781 350 S HN 0.300 nan 8.310 nan 0.000 0.519 351 Q N 0.955 120.855 119.800 0.166 0.000 2.354 351 Q HA 0.343 4.683 4.340 0.000 0.000 0.203 351 Q C 0.594 176.739 176.000 0.243 0.000 0.933 351 Q CA 0.328 56.249 55.803 0.196 0.000 0.901 351 Q CB 0.002 28.849 28.738 0.181 0.000 1.007 351 Q HN 0.496 nan 8.270 nan 0.000 0.495 352 A N 0.651 123.668 122.820 0.328 0.000 2.435 352 A HA 0.399 4.719 4.320 0.000 0.000 0.304 352 A C -1.121 176.596 177.584 0.222 0.000 1.064 352 A CA -0.628 51.548 52.037 0.232 0.000 0.727 352 A CB 1.272 20.344 19.000 0.120 0.000 1.284 352 A HN -0.070 nan 8.150 nan 0.000 0.415 353 D N 1.289 121.760 120.400 0.118 0.000 3.057 353 D HA 0.247 4.887 4.640 0.000 0.000 0.246 353 D C 0.014 176.352 176.300 0.063 0.000 1.238 353 D CA 0.173 54.227 54.000 0.089 0.000 0.949 353 D CB -0.427 40.404 40.800 0.051 0.000 1.086 353 D HN 0.532 nan 8.370 nan 0.000 0.487 354 K N -0.448 120.012 120.400 0.098 0.000 2.482 354 K HA 0.664 4.984 4.320 0.000 0.000 0.257 354 K C -2.953 173.732 176.600 0.141 0.000 0.969 354 K CA -1.773 54.539 56.287 0.042 0.000 0.842 354 K CB 1.712 34.156 32.500 -0.094 0.000 1.359 354 K HN -0.203 nan 8.250 nan 0.000 0.441 355 P HA -0.022 nan 4.420 nan 0.000 0.272 355 P C 1.032 178.418 177.300 0.144 0.000 1.240 355 P CA -0.563 62.583 63.100 0.075 0.000 0.791 355 P CB 0.687 32.397 31.700 0.018 0.000 0.978 356 V N 1.214 121.115 119.914 -0.022 0.000 2.380 356 V HA -0.256 3.864 4.120 0.000 0.000 0.251 356 V C 2.582 178.707 176.094 0.051 0.000 1.063 356 V CA 2.816 64.998 62.300 -0.197 0.000 1.055 356 V CB -1.585 29.911 31.823 -0.544 0.000 0.657 356 V HN 0.776 nan 8.190 nan 0.000 0.455 357 S N -0.372 115.343 115.700 0.026 0.000 2.507 357 S HA -0.159 4.311 4.470 0.000 0.000 0.235 357 S C 1.549 176.182 174.600 0.055 0.000 0.988 357 S CA 1.292 59.514 58.200 0.037 0.000 0.944 357 S CB -0.405 62.798 63.200 0.006 0.000 0.762 357 S HN 0.769 nan 8.310 nan 0.000 0.526 358 E N -0.331 119.903 120.200 0.058 0.000 2.478 358 E HA 0.151 4.501 4.350 0.000 0.000 0.194 358 E C 0.656 177.213 176.600 -0.072 0.000 1.045 358 E CA 0.208 56.586 56.400 -0.038 0.000 0.868 358 E CB -0.101 29.529 29.700 -0.116 0.000 0.885 358 E HN 0.645 nan 8.360 nan 0.000 0.505 359 F N 1.588 121.581 119.950 0.071 0.000 2.569 359 F HA 0.075 4.602 4.527 0.000 0.000 0.295 359 F C 1.372 177.247 175.800 0.125 0.000 1.115 359 F CA 0.203 58.298 58.000 0.158 0.000 1.450 359 F CB 0.284 39.450 39.000 0.276 0.000 1.107 359 F HN -0.221 nan 8.300 nan 0.000 0.563 360 K N 1.453 122.001 120.400 0.247 0.000 2.319 360 K HA 0.126 4.446 4.320 0.000 0.000 0.265 360 K C -0.204 176.424 176.600 0.047 0.000 1.000 360 K CA -0.661 55.712 56.287 0.144 0.000 0.943 360 K CB 0.562 33.123 32.500 0.101 0.000 0.950 360 K HN -0.043 nan 8.250 nan 0.000 0.485 361 L N 4.102 125.327 121.223 0.005 0.000 2.559 361 L HA -0.052 4.288 4.340 0.000 0.000 0.274 361 L C -0.347 176.442 176.870 -0.135 0.000 1.205 361 L CA 0.869 55.614 54.840 -0.159 0.000 0.907 361 L CB 0.480 42.406 42.059 -0.222 0.000 1.153 361 L HN 0.590 nan 8.230 nan 0.000 0.490 362 Q N 4.323 124.035 119.800 -0.147 0.000 2.299 362 Q HA 0.604 4.944 4.340 0.000 0.000 0.246 362 Q C 0.326 176.257 176.000 -0.115 0.000 0.935 362 Q CA 0.292 56.036 55.803 -0.099 0.000 0.887 362 Q CB 1.274 29.970 28.738 -0.070 0.000 1.223 362 Q HN 1.015 nan 8.270 nan 0.000 0.439 363 G N 1.362 110.109 108.800 -0.087 0.000 2.777 363 G HA2 -0.211 3.749 3.960 0.000 0.000 0.686 363 G HA3 -0.211 3.749 3.960 0.000 0.000 0.686 363 G C -0.642 174.196 174.900 -0.102 0.000 1.177 363 G CA -0.493 44.555 45.100 -0.087 0.000 0.775 363 G HN 0.645 nan 8.290 nan 0.000 0.613 364 E N 0.542 120.693 120.200 -0.081 0.000 2.465 364 E HA 0.255 4.606 4.350 0.000 0.000 0.260 364 E C 1.358 177.891 176.600 -0.111 0.000 0.980 364 E CA -0.215 56.137 56.400 -0.080 0.000 0.927 364 E CB 0.224 29.890 29.700 -0.056 0.000 0.934 364 E HN 0.479 nan 8.360 nan 0.000 0.459 368 Q N 0.485 120.294 119.800 0.015 0.000 2.309 368 Q HA 0.651 4.991 4.340 0.000 0.000 0.264 368 Q C -1.145 174.868 176.000 0.021 0.000 1.008 368 Q CA -0.291 55.525 55.803 0.022 0.000 0.853 368 Q CB 2.301 31.057 28.738 0.030 0.000 1.314 368 Q HN 0.394 nan 8.270 nan 0.000 0.448 369 T N 2.070 116.637 114.554 0.023 0.000 2.815 369 T HA 0.536 4.886 4.350 0.000 0.000 0.289 369 T C -1.364 173.351 174.700 0.025 0.000 1.000 369 T CA -0.529 61.584 62.100 0.023 0.000 0.958 369 T CB 0.549 69.430 68.868 0.023 0.000 0.944 369 T HN 0.317 nan 8.240 nan 0.000 0.442 370 L N 5.239 126.477 121.223 0.024 0.000 2.313 370 L HA 0.693 5.033 4.340 0.000 0.000 0.283 370 L C -1.246 175.636 176.870 0.021 0.000 1.013 370 L CA -0.585 54.269 54.840 0.024 0.000 0.816 370 L CB 0.792 42.866 42.059 0.025 0.000 1.236 370 L HN 0.637 nan 8.230 nan 0.000 0.419 371 I N 4.647 125.229 120.570 0.020 0.000 2.439 371 I HA 0.317 4.487 4.170 0.000 0.000 0.285 371 I C -0.493 175.631 176.117 0.013 0.000 1.021 371 I CA -0.528 60.781 61.300 0.016 0.000 1.091 371 I CB 1.448 39.458 38.000 0.016 0.000 1.242 371 I HN 0.619 nan 8.210 nan 0.000 0.439 372 N N 5.827 124.534 118.700 0.012 0.000 2.415 372 N HA 0.192 4.933 4.740 0.000 0.000 0.250 372 N C -0.614 174.899 175.510 0.006 0.000 1.127 372 N CA -0.393 52.663 53.050 0.010 0.000 0.945 372 N CB 1.045 39.538 38.487 0.011 0.000 1.196 372 N HN 0.257 nan 8.380 nan 0.000 0.499 373 V N 4.184 124.099 119.914 0.003 0.000 2.405 373 V HA 0.173 4.293 4.120 0.000 0.000 0.264 373 V C -1.873 174.220 176.094 -0.001 0.000 1.048 373 V CA -1.499 60.800 62.300 -0.001 0.000 0.966 373 V CB 0.235 32.054 31.823 -0.007 0.000 1.015 373 V HN 0.543 nan 8.190 nan 0.000 0.477 374 P HA 0.412 nan 4.420 nan 0.000 0.281 374 P C -0.602 176.696 177.300 -0.003 0.000 1.252 374 P CA -0.057 63.042 63.100 -0.001 0.000 0.778 374 P CB 0.815 32.515 31.700 0.000 0.000 0.895 375 L N 1.905 123.126 121.223 -0.003 0.000 2.260 375 L HA 0.597 4.938 4.340 0.000 0.000 0.265 375 L C 1.400 178.268 176.870 -0.003 0.000 1.015 375 L CA -0.565 54.272 54.840 -0.004 0.000 0.826 375 L CB 1.667 43.723 42.059 -0.005 0.000 1.373 375 L HN 0.303 nan 8.230 nan 0.000 0.450 376 T N -4.375 110.177 114.554 -0.004 0.000 2.975 376 T HA 0.211 4.561 4.350 0.000 0.000 0.261 376 T C 0.171 174.870 174.700 -0.003 0.000 0.984 376 T CA -0.195 61.903 62.100 -0.003 0.000 0.911 376 T CB 0.387 69.253 68.868 -0.003 0.000 1.127 376 T HN 0.401 nan 8.240 nan 0.000 0.514 377 K N 1.082 121.480 120.400 -0.004 0.000 2.306 377 K HA 0.532 4.853 4.320 0.000 0.000 0.236 377 K C -0.392 176.206 176.600 -0.003 0.000 1.013 377 K CA -0.882 55.402 56.287 -0.004 0.000 0.857 377 K CB 1.784 34.282 32.500 -0.004 0.000 1.214 377 K HN -0.003 nan 8.250 nan 0.000 0.449 378 K N -0.062 120.336 120.400 -0.003 0.000 2.400 378 K HA 0.071 4.391 4.320 0.000 0.000 0.253 378 K C 0.965 177.563 176.600 -0.003 0.000 1.076 378 K CA -0.220 56.066 56.287 -0.002 0.000 0.887 378 K CB 0.256 32.755 32.500 -0.002 0.000 1.168 378 K HN 0.444 nan 8.250 nan 0.000 0.505 379 V N -2.992 116.921 119.914 -0.003 0.000 5.190 379 V HA 0.754 4.875 4.120 0.000 0.000 0.160 379 V C 0.321 176.412 176.094 -0.004 0.000 0.952 379 V CA 0.037 62.335 62.300 -0.003 0.000 1.434 379 V CB -0.741 31.080 31.823 -0.002 0.000 2.359 379 V HN 1.007 nan 8.190 nan 0.000 0.356 380 A N 0.604 123.422 122.820 -0.004 0.000 2.454 380 A HA 0.098 4.418 4.320 0.000 0.000 0.685 380 A C 0.815 178.396 177.584 -0.005 0.000 0.166 380 A CA 0.490 52.525 52.037 -0.004 0.000 0.042 380 A CB -1.234 17.764 19.000 -0.004 0.000 3.968 380 A HN 1.323 nan 8.150 nan 0.000 0.548 381 R N -0.165 120.331 120.500 -0.006 0.000 2.112 381 R HA 0.212 4.553 4.340 0.000 0.000 0.216 381 R C 1.617 177.914 176.300 -0.006 0.000 1.080 381 R CA 1.224 57.320 56.100 -0.007 0.000 0.996 381 R CB -0.207 30.089 30.300 -0.008 0.000 0.902 381 R HN 0.775 nan 8.270 nan 0.000 0.449 382 E N 0.850 121.047 120.200 -0.005 0.000 2.274 382 E HA -0.140 4.210 4.350 0.000 0.000 0.194 382 E C 0.467 177.064 176.600 -0.005 0.000 0.996 382 E CA 1.095 57.492 56.400 -0.005 0.000 0.840 382 E CB 0.143 29.841 29.700 -0.004 0.000 0.772 382 E HN 0.358 nan 8.360 nan 0.000 0.491 383 D N -0.031 120.366 120.400 -0.006 0.000 2.323 383 D HA -0.024 4.616 4.640 0.000 0.000 0.209 383 D C 1.620 177.915 176.300 -0.007 0.000 0.973 383 D CA 0.418 54.414 54.000 -0.007 0.000 0.874 383 D CB 0.157 40.953 40.800 -0.007 0.000 0.930 383 D HN 0.238 nan 8.370 nan 0.000 0.521 384 L N 0.283 121.503 121.223 -0.006 0.000 2.418 384 L HA 0.001 4.341 4.340 0.000 0.000 0.218 384 L C 1.886 178.754 176.870 -0.004 0.000 1.125 384 L CA 0.567 55.404 54.840 -0.005 0.000 0.835 384 L CB 0.080 42.137 42.059 -0.005 0.000 0.953 384 L HN -0.109 nan 8.230 nan 0.000 0.454 385 Q N -0.098 119.700 119.800 -0.004 0.000 2.451 385 Q HA -0.046 4.294 4.340 0.000 0.000 0.206 385 Q C 1.764 177.763 176.000 -0.002 0.000 0.947 385 Q CA 0.590 56.392 55.803 -0.002 0.000 0.937 385 Q CB 0.315 29.052 28.738 -0.002 0.000 1.025 385 Q HN 0.436 nan 8.270 nan 0.000 0.511 386 K N 0.300 120.697 120.400 -0.005 0.000 2.167 386 K HA -0.033 4.287 4.320 0.000 0.000 0.203 386 K C 1.616 178.212 176.600 -0.007 0.000 1.052 386 K CA 1.111 57.394 56.287 -0.006 0.000 0.956 386 K CB 0.421 32.915 32.500 -0.010 0.000 0.735 386 K HN 0.093 nan 8.250 nan 0.000 0.451 387 V N -3.243 116.666 119.914 -0.008 0.000 3.376 387 V HA 0.310 4.431 4.120 0.000 0.000 0.313 387 V C 1.531 177.628 176.094 0.004 0.000 1.393 387 V CA 0.388 62.683 62.300 -0.009 0.000 1.125 387 V CB 0.146 31.958 31.823 -0.019 0.000 1.037 387 V HN 0.047 nan 8.190 nan 0.000 0.440 388 A N 2.305 125.130 122.820 0.007 0.000 1.877 388 A HA -0.149 4.172 4.320 0.000 0.000 0.216 388 A C 2.529 180.126 177.584 0.022 0.000 1.186 388 A CA 2.410 54.455 52.037 0.013 0.000 0.620 388 A CB -0.918 18.087 19.000 0.009 0.000 0.822 388 A HN 0.919 nan 8.150 nan 0.000 0.443 389 S N 0.113 115.826 115.700 0.021 0.000 2.400 389 S HA -0.190 4.281 4.470 0.000 0.000 0.232 389 S C 1.336 175.965 174.600 0.049 0.000 1.025 389 S CA 1.490 59.708 58.200 0.030 0.000 0.993 389 S CB -0.478 62.737 63.200 0.026 0.000 0.808 389 S HN 0.568 nan 8.310 nan 0.000 0.478 390 D N 1.072 121.504 120.400 0.053 0.000 2.194 390 D HA 0.080 4.721 4.640 0.000 0.000 0.204 390 D C 2.084 178.452 176.300 0.113 0.000 0.964 390 D CA 0.652 54.710 54.000 0.098 0.000 0.846 390 D CB -0.147 40.683 40.800 0.051 0.000 0.962 390 D HN 0.336 nan 8.370 nan 0.000 0.490 391 V N 1.996 121.951 119.914 0.068 0.000 2.358 391 V HA -0.196 3.925 4.120 0.000 0.000 0.246 391 V C 2.033 178.161 176.094 0.057 0.000 1.047 391 V CA 1.289 63.626 62.300 0.062 0.000 1.035 391 V CB -0.384 31.463 31.823 0.039 0.000 0.658 391 V HN 0.132 nan 8.190 nan 0.000 0.452 392 N N 0.253 118.980 118.700 0.047 0.000 2.166 392 N HA -0.179 4.561 4.740 0.000 0.000 0.186 392 N C 1.620 177.152 175.510 0.037 0.000 1.019 392 N CA 1.775 54.847 53.050 0.037 0.000 0.856 392 N CB -0.416 38.088 38.487 0.029 0.000 0.993 392 N HN 0.641 nan 8.380 nan 0.000 0.426 393 D N 0.454 120.884 120.400 0.051 0.000 2.084 393 D HA -0.090 4.550 4.640 0.000 0.000 0.194 393 D C 1.894 178.208 176.300 0.023 0.000 0.990 393 D CA 0.945 54.970 54.000 0.042 0.000 0.826 393 D CB 0.091 40.933 40.800 0.071 0.000 0.971 393 D HN -0.095 nan 8.370 nan 0.000 0.453 394 V N 0.658 120.603 119.914 0.051 0.000 2.252 394 V HA -0.268 3.852 4.120 0.000 0.000 0.249 394 V C 2.299 178.403 176.094 0.016 0.000 1.056 394 V CA 2.200 64.517 62.300 0.029 0.000 1.022 394 V CB -0.627 31.247 31.823 0.085 0.000 0.641 394 V HN 0.309 nan 8.190 nan 0.000 0.445 395 E N -0.282 119.935 120.200 0.028 0.000 2.110 395 E HA -0.267 4.084 4.350 0.000 0.000 0.193 395 E C 2.217 178.824 176.600 0.013 0.000 0.988 395 E CA 1.206 57.620 56.400 0.022 0.000 0.804 395 E CB -0.144 29.573 29.700 0.029 0.000 0.745 395 E HN 0.397 nan 8.360 nan 0.000 0.458 396 K N 1.489 121.896 120.400 0.011 0.000 2.057 396 K HA -0.123 4.198 4.320 0.000 0.000 0.207 396 K C 1.885 178.481 176.600 -0.005 0.000 1.049 396 K CA 1.376 57.666 56.287 0.004 0.000 0.931 396 K CB 0.023 32.525 32.500 0.004 0.000 0.714 396 K HN -0.040 nan 8.250 nan 0.000 0.440 397 R N -0.331 120.160 120.500 -0.015 0.000 2.153 397 R HA 0.082 4.422 4.340 0.000 0.000 0.218 397 R C 2.206 178.493 176.300 -0.022 0.000 1.072 397 R CA 0.919 57.002 56.100 -0.027 0.000 0.990 397 R CB -0.155 30.114 30.300 -0.052 0.000 0.889 397 R HN 0.184 nan 8.270 nan 0.000 0.452 398 L N -0.080 121.135 121.223 -0.013 0.000 2.240 398 L HA 0.012 4.352 4.340 0.000 0.000 0.211 398 L C 1.588 178.456 176.870 -0.005 0.000 1.106 398 L CA 0.670 55.505 54.840 -0.008 0.000 0.793 398 L CB -0.691 41.369 42.059 0.001 0.000 0.927 398 L HN 0.393 nan 8.230 nan 0.000 0.446 399 G N 0.882 109.681 108.800 -0.001 0.000 2.651 399 G HA2 -0.490 3.470 3.960 0.000 0.000 0.315 399 G HA3 -0.490 3.470 3.960 0.000 0.000 0.315 399 G C 0.611 175.514 174.900 0.006 0.000 1.258 399 G CA 0.834 45.934 45.100 0.002 0.000 1.002 399 G HN 0.374 nan 8.290 nan 0.000 0.551 400 N N 1.286 119.987 118.700 0.002 0.000 2.336 400 N HA 0.114 4.854 4.740 0.000 0.000 0.189 400 N C 1.835 177.343 175.510 -0.004 0.000 1.113 400 N CA 0.634 53.686 53.050 0.003 0.000 0.858 400 N CB -0.027 38.459 38.487 -0.000 0.000 0.970 400 N HN 0.550 nan 8.380 nan 0.000 0.471 401 R N -1.092 119.404 120.500 -0.006 0.000 2.427 401 R HA 0.422 4.762 4.340 0.000 0.000 0.262 401 R C 0.255 176.550 176.300 -0.008 0.000 0.943 401 R CA 0.039 56.132 56.100 -0.012 0.000 1.081 401 R CB 0.817 31.108 30.300 -0.015 0.000 1.166 401 R HN 0.052 nan 8.270 nan 0.000 0.534 402 G N 0.950 109.751 108.800 0.001 0.000 2.328 402 G HA2 0.312 4.273 3.960 0.000 0.000 0.295 402 G HA3 0.312 4.273 3.960 0.000 0.000 0.295 402 G C -1.706 173.206 174.900 0.021 0.000 1.413 402 G CA -1.043 44.062 45.100 0.009 0.000 0.817 402 G HN 0.174 nan 8.290 nan 0.000 0.546 403 R N -1.945 118.572 120.500 0.028 0.000 2.747 403 R HA 0.814 5.154 4.340 0.000 0.000 0.272 403 R C -1.932 174.392 176.300 0.040 0.000 1.032 403 R CA -0.925 55.198 56.100 0.038 0.000 0.896 403 R CB 1.418 31.747 30.300 0.049 0.000 1.253 403 R HN 0.685 nan 8.270 nan 0.000 0.461 404 V N 1.175 121.114 119.914 0.042 0.000 2.604 404 V HA 0.551 4.671 4.120 0.000 0.000 0.305 404 V C -1.286 174.832 176.094 0.040 0.000 1.043 404 V CA -0.898 61.428 62.300 0.042 0.000 0.888 404 V CB 1.712 33.562 31.823 0.045 0.000 0.995 404 V HN 0.602 nan 8.190 nan 0.000 0.429 405 L N 5.332 126.578 121.223 0.037 0.000 2.406 405 L HA 0.658 4.998 4.340 0.000 0.000 0.270 405 L C -1.294 175.592 176.870 0.026 0.000 0.982 405 L CA -0.188 54.672 54.840 0.033 0.000 0.843 405 L CB 1.460 43.542 42.059 0.038 0.000 1.225 405 L HN 0.505 nan 8.230 nan 0.000 0.412 406 L N 5.817 127.052 121.223 0.020 0.000 2.287 406 L HA 0.678 5.018 4.340 0.000 0.000 0.287 406 L C -0.281 176.595 176.870 0.009 0.000 1.022 406 L CA -0.093 54.756 54.840 0.014 0.000 0.814 406 L CB 1.238 43.303 42.059 0.011 0.000 1.217 406 L HN 0.630 nan 8.230 nan 0.000 0.420 407 R N 3.798 124.303 120.500 0.010 0.000 2.621 407 R HA 0.721 5.061 4.340 0.000 0.000 0.284 407 R C -3.028 173.277 176.300 0.007 0.000 0.998 407 R CA -1.694 54.410 56.100 0.007 0.000 0.895 407 R CB 1.938 32.244 30.300 0.010 0.000 1.195 407 R HN 0.232 nan 8.270 nan 0.000 0.450 408 P HA 0.218 nan 4.420 nan 0.000 0.278 408 P C -0.241 177.064 177.300 0.008 0.000 1.266 408 P CA -0.554 62.548 63.100 0.005 0.000 0.807 408 P CB 1.370 33.071 31.700 0.002 0.000 1.094 409 S N -0.740 114.965 115.700 0.009 0.000 2.470 409 S HA 0.183 4.654 4.470 0.000 0.000 0.222 409 S C 1.667 176.274 174.600 0.012 0.000 1.024 409 S CA 0.721 58.928 58.200 0.012 0.000 0.931 409 S CB -0.650 62.556 63.200 0.011 0.000 0.791 409 S HN 0.843 nan 8.310 nan 0.000 0.513 410 G N 1.514 110.319 108.800 0.008 0.000 2.674 410 G HA2 -0.422 3.538 3.960 0.000 0.000 0.236 410 G HA3 -0.422 3.538 3.960 0.000 0.000 0.236 410 G C 1.171 176.075 174.900 0.007 0.000 1.178 410 G CA 1.572 46.677 45.100 0.008 0.000 0.721 410 G HN 0.723 nan 8.290 nan 0.000 0.515 411 T N -0.463 114.096 114.554 0.008 0.000 3.065 411 T HA 0.458 4.809 4.350 0.000 0.000 0.252 411 T C 0.544 175.247 174.700 0.004 0.000 1.099 411 T CA 1.284 63.388 62.100 0.006 0.000 1.063 411 T CB 0.069 68.942 68.868 0.008 0.000 0.948 411 T HN 1.141 nan 8.240 nan 0.000 0.506 412 E N 0.294 120.497 120.200 0.005 0.000 2.375 412 E HA 0.368 4.718 4.350 0.000 0.000 0.280 412 E C -3.417 173.185 176.600 0.003 0.000 0.972 412 E CA -2.719 53.684 56.400 0.004 0.000 0.782 412 E CB 1.064 30.767 29.700 0.005 0.000 1.229 412 E HN -0.118 nan 8.360 nan 0.000 0.439 413 P HA 0.135 nan 4.420 nan 0.000 0.241 413 P C -1.005 176.295 177.300 0.001 0.000 1.760 413 P CA 0.024 63.124 63.100 0.000 0.000 1.081 413 P CB 0.012 31.711 31.700 -0.001 0.000 1.975 414 V N 3.003 122.919 119.914 0.002 0.000 2.623 414 V HA 0.314 4.434 4.120 0.000 0.000 0.304 414 V C -0.427 175.669 176.094 0.003 0.000 1.054 414 V CA -0.810 61.491 62.300 0.003 0.000 0.882 414 V CB 2.620 34.446 31.823 0.005 0.000 1.002 414 V HN 0.083 nan 8.190 nan 0.000 0.424 415 L N 5.805 127.029 121.223 0.002 0.000 2.287 415 L HA 0.608 4.949 4.340 0.000 0.000 0.287 415 L C 0.216 177.089 176.870 0.005 0.000 1.022 415 L CA -0.021 54.820 54.840 0.002 0.000 0.814 415 L CB 1.011 43.069 42.059 -0.002 0.000 1.217 415 L HN 0.580 nan 8.230 nan 0.000 0.420 416 R N 4.805 125.311 120.500 0.009 0.000 2.196 416 R HA 0.430 4.771 4.340 0.000 0.000 0.340 416 R C -0.453 175.856 176.300 0.014 0.000 1.043 416 R CA -0.486 55.622 56.100 0.013 0.000 0.883 416 R CB 1.378 31.688 30.300 0.017 0.000 1.078 416 R HN 0.542 nan 8.270 nan 0.000 0.462 420 E N 4.507 124.725 120.200 0.030 0.000 2.183 420 E HA 0.928 5.279 4.350 0.000 0.000 0.271 420 E C -0.506 176.103 176.600 0.014 0.000 0.919 420 E CA -0.624 55.789 56.400 0.023 0.000 0.781 420 E CB 2.726 32.443 29.700 0.029 0.000 1.140 420 E HN 1.125 nan 8.360 nan 0.000 0.402 421 A N 2.634 125.456 122.820 0.003 0.000 2.610 421 A HA 0.294 4.614 4.320 0.000 0.000 0.291 421 A C -0.228 177.346 177.584 -0.017 0.000 1.086 421 A CA -0.674 51.360 52.037 -0.005 0.000 0.677 421 A CB 1.440 20.439 19.000 -0.002 0.000 1.278 421 A HN 0.685 nan 8.150 nan 0.000 0.414 422 D N 0.176 120.562 120.400 -0.023 0.000 2.178 422 D HA -0.058 4.582 4.640 0.000 0.000 0.201 422 D C -0.217 176.068 176.300 -0.024 0.000 0.980 422 D CA 1.810 55.792 54.000 -0.031 0.000 0.842 422 D CB 0.249 41.029 40.800 -0.033 0.000 0.948 422 D HN 0.536 nan 8.370 nan 0.000 0.472 423 D N -0.128 120.261 120.400 -0.018 0.000 2.460 423 D HA 0.072 4.712 4.640 0.000 0.000 0.232 423 D C 0.957 177.252 176.300 -0.008 0.000 1.079 423 D CA -0.396 53.596 54.000 -0.014 0.000 0.864 423 D CB 1.146 41.938 40.800 -0.014 0.000 1.048 423 D HN -0.204 nan 8.370 nan 0.000 0.523 424 K N 2.074 122.470 120.400 -0.007 0.000 2.103 424 K HA -0.178 4.142 4.320 0.000 0.000 0.207 424 K C 1.658 178.259 176.600 0.002 0.000 1.048 424 K CA 1.396 57.683 56.287 -0.001 0.000 0.930 424 K CB 0.033 32.532 32.500 -0.001 0.000 0.716 424 K HN 0.265 nan 8.250 nan 0.000 0.444 425 S N 0.219 115.919 115.700 -0.001 0.000 2.387 425 S HA -0.156 4.314 4.470 0.000 0.000 0.230 425 S C 1.748 176.349 174.600 0.002 0.000 1.035 425 S CA 1.339 59.539 58.200 0.001 0.000 1.014 425 S CB -0.252 62.946 63.200 -0.002 0.000 0.836 425 S HN 0.411 nan 8.310 nan 0.000 0.466 426 L N 1.138 122.360 121.223 -0.002 0.000 2.209 426 L HA 0.385 4.725 4.340 0.000 0.000 0.207 426 L C 2.371 179.244 176.870 0.005 0.000 1.094 426 L CA 1.535 56.373 54.840 -0.003 0.000 0.790 426 L CB -1.090 40.963 42.059 -0.010 0.000 0.932 426 L HN 0.288 nan 8.230 nan 0.000 0.447 427 A N -1.632 121.193 122.820 0.008 0.000 1.902 427 A HA -0.222 4.099 4.320 0.000 0.000 0.217 427 A C 2.410 180.009 177.584 0.024 0.000 1.181 427 A CA 2.185 54.231 52.037 0.016 0.000 0.623 427 A CB -1.192 17.816 19.000 0.013 0.000 0.818 427 A HN 0.439 nan 8.150 nan 0.000 0.443 428 T N -0.598 113.968 114.554 0.020 0.000 2.867 428 T HA -0.115 4.235 4.350 0.000 0.000 0.268 428 T C 1.895 176.615 174.700 0.034 0.000 1.057 428 T CA 1.597 63.712 62.100 0.025 0.000 1.136 428 T CB -0.527 68.352 68.868 0.019 0.000 0.874 428 T HN 0.472 nan 8.240 nan 0.000 0.466 429 N N 1.195 119.913 118.700 0.029 0.000 2.058 429 N HA -0.061 4.680 4.740 0.000 0.000 0.191 429 N C 1.928 177.478 175.510 0.066 0.000 1.037 429 N CA 1.245 54.316 53.050 0.036 0.000 0.848 429 N CB -0.305 38.189 38.487 0.012 0.000 1.021 429 N HN 0.477 nan 8.380 nan 0.000 0.422 430 E N 0.719 120.953 120.200 0.057 0.000 2.208 430 E HA 0.017 4.367 4.350 0.000 0.000 0.193 430 E C 1.852 178.536 176.600 0.140 0.000 0.988 430 E CA 0.484 56.942 56.400 0.097 0.000 0.828 430 E CB -0.269 29.460 29.700 0.050 0.000 0.763 430 E HN 0.315 nan 8.360 nan 0.000 0.478 431 A N 1.719 124.591 122.820 0.087 0.000 1.877 431 A HA -0.210 4.110 4.320 0.000 0.000 0.216 431 A C 2.059 179.684 177.584 0.069 0.000 1.186 431 A CA 1.496 53.574 52.037 0.069 0.000 0.620 431 A CB -0.486 18.542 19.000 0.046 0.000 0.822 431 A HN 0.192 nan 8.150 nan 0.000 0.443 432 E N -1.722 118.521 120.200 0.072 0.000 2.153 432 E HA -0.221 4.129 4.350 0.000 0.000 0.194 432 E C 1.823 178.472 176.600 0.081 0.000 0.988 432 E CA 1.430 57.867 56.400 0.062 0.000 0.811 432 E CB -0.301 29.434 29.700 0.058 0.000 0.746 432 E HN 0.806 nan 8.360 nan 0.000 0.466 433 Y N 1.352 121.655 120.300 0.004 0.000 2.145 433 Y HA -0.194 4.357 4.550 0.000 0.000 0.286 433 Y C 1.934 177.836 175.900 0.004 0.000 1.145 433 Y CA 1.396 59.498 58.100 0.004 0.000 1.148 433 Y CB -0.231 38.231 38.460 0.004 0.000 0.981 433 Y HN -0.074 nan 8.280 nan 0.000 0.507 434 L N -1.036 120.175 121.223 -0.019 0.000 2.083 434 L HA -0.217 4.123 4.340 0.000 0.000 0.209 434 L C 2.376 179.177 176.870 -0.115 0.000 1.083 434 L CA 1.036 55.815 54.840 -0.102 0.000 0.752 434 L CB -0.757 41.318 42.059 0.026 0.000 0.899 434 L HN 0.123 nan 8.230 nan 0.000 0.433 435 V N -0.195 119.683 119.914 -0.060 0.000 2.324 435 V HA -0.266 3.855 4.120 0.000 0.000 0.250 435 V C 2.525 178.572 176.094 -0.079 0.000 1.060 435 V CA 1.731 64.001 62.300 -0.049 0.000 1.042 435 V CB -0.497 31.315 31.823 -0.018 0.000 0.650 435 V HN 0.474 nan 8.190 nan 0.000 0.450 436 E N -0.220 119.909 120.200 -0.118 0.000 2.107 436 E HA -0.126 4.224 4.350 0.000 0.000 0.191 436 E C 2.214 178.714 176.600 -0.165 0.000 0.982 436 E CA 0.661 56.985 56.400 -0.126 0.000 0.809 436 E CB -0.307 29.320 29.700 -0.122 0.000 0.756 436 E HN 0.484 nan 8.360 nan 0.000 0.459 437 K N 0.891 121.135 120.400 -0.260 0.000 2.097 437 K HA -0.033 4.287 4.320 0.000 0.000 0.205 437 K C 2.203 178.727 176.600 -0.128 0.000 1.050 437 K CA 0.452 56.598 56.287 -0.236 0.000 0.938 437 K CB -0.778 31.521 32.500 -0.335 0.000 0.718 437 K HN 0.091 nan 8.250 nan 0.000 0.442 438 V N 1.683 121.535 119.914 -0.103 0.000 2.548 438 V HA -0.182 3.938 4.120 0.000 0.000 0.249 438 V C 1.866 177.930 176.094 -0.049 0.000 1.055 438 V CA 1.571 63.833 62.300 -0.062 0.000 1.065 438 V CB -0.156 31.640 31.823 -0.046 0.000 0.681 438 V HN 0.259 nan 8.190 nan 0.000 0.462 439 K N -0.503 119.865 120.400 -0.053 0.000 2.097 439 K HA -0.168 4.153 4.320 0.000 0.000 0.205 439 K C 2.177 178.754 176.600 -0.038 0.000 1.050 439 K CA 1.774 58.038 56.287 -0.040 0.000 0.938 439 K CB -0.160 32.318 32.500 -0.037 0.000 0.718 439 K HN 0.587 nan 8.250 nan 0.000 0.442 440 Q N 0.427 120.197 119.800 -0.050 0.000 2.123 440 Q HA -0.045 4.295 4.340 0.000 0.000 0.199 440 Q C 1.714 177.693 176.000 -0.034 0.000 0.966 440 Q CA 0.896 56.674 55.803 -0.042 0.000 0.845 440 Q CB 0.209 28.915 28.738 -0.053 0.000 0.907 440 Q HN 0.103 nan 8.270 nan 0.000 0.439 441 K N -0.245 120.131 120.400 -0.039 0.000 2.314 441 K HA 0.151 4.471 4.320 0.000 0.000 0.198 441 K C 0.807 177.393 176.600 -0.022 0.000 1.045 441 K CA 0.503 56.773 56.287 -0.029 0.000 0.988 441 K CB 0.563 33.044 32.500 -0.032 0.000 0.783 441 K HN 0.151 nan 8.250 nan 0.000 0.484 442 L N 0.000 121.209 121.223 -0.023 0.000 2.949 442 L HA 0.000 4.340 4.340 0.000 0.000 0.249 442 L CA 0.000 54.829 54.840 -0.018 0.000 0.813 442 L CB 0.000 42.049 42.059 -0.017 0.000 0.961 442 L HN 0.000 nan 8.230 nan 0.000 0.502