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 2qkf_1_D DATA FIRST_RESID 1 DATA SEQUENCE MDIKINDITL GNNSPFVLFG GINVLESLDS TLQTCAHYVE VTRKLGIPYI DATA SEQUENCE FKASFDKANR SSIHSYRGVG LEEGLKIFEK VKAEFGIPVI TDVHEPHQCQ DATA SEQUENCE PVAEVCDVIQ LPAFLARQTD LVVAMAKTGN VVNIKKPQFL SPSQMKNIVE DATA SEQUENCE KFHEAGNGKL ILCERGSSFG YDNLVVDMLG FGVMKQTCGN LPVIFDVTHS DATA SEQUENCE LQTXXXXXXX XXXXXAQALD LALAGMATRL AGLFLESHXX XXXXXXXXXX DATA SEQUENCE ALPLHLLEDF LIRIKALDDL IKSQPIL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.316 176.300 0.027 0.000 1.140 1 M CA 0.000 55.315 55.300 0.025 0.000 0.988 1 M CB 0.000 32.618 32.600 0.030 0.000 1.302 2 D N 4.241 124.656 120.400 0.025 0.000 2.294 2 D HA 0.671 5.311 4.640 0.001 0.000 0.250 2 D C -0.617 175.699 176.300 0.027 0.000 1.058 2 D CA 0.100 54.116 54.000 0.028 0.000 0.950 2 D CB 1.638 42.452 40.800 0.023 0.000 1.158 2 D HN 0.516 nan 8.370 nan 0.000 0.453 3 I N 1.359 121.948 120.570 0.031 0.000 2.466 3 I HA 0.160 4.330 4.170 0.001 0.000 0.289 3 I C -0.036 176.095 176.117 0.024 0.000 1.026 3 I CA -0.961 60.356 61.300 0.028 0.000 1.078 3 I CB 1.507 39.528 38.000 0.035 0.000 1.249 3 I HN -0.161 nan 8.210 nan 0.000 0.429 4 K N 7.171 127.580 120.400 0.015 0.000 2.258 4 K HA 0.529 4.849 4.320 0.001 0.000 0.284 4 K C -0.555 176.047 176.600 0.003 0.000 1.051 4 K CA -0.234 56.057 56.287 0.007 0.000 0.923 4 K CB 1.433 33.935 32.500 0.004 0.000 1.046 4 K HN 0.543 nan 8.250 nan 0.000 0.474 5 I N 4.764 125.330 120.570 -0.007 0.000 2.464 5 I HA 0.054 4.225 4.170 0.001 0.000 0.277 5 I C 0.127 176.228 176.117 -0.027 0.000 1.040 5 I CA -0.450 60.840 61.300 -0.017 0.000 1.153 5 I CB 0.567 38.549 38.000 -0.030 0.000 1.274 5 I HN 0.618 nan 8.210 nan 0.000 0.469 6 N N 3.826 122.516 118.700 -0.016 0.000 1.347 6 N HA -0.301 4.439 4.740 0.001 0.000 0.141 6 N C 0.529 176.032 175.510 -0.013 0.000 0.677 6 N CA 2.062 55.105 53.050 -0.013 0.000 1.016 6 N CB -0.530 37.948 38.487 -0.015 0.000 1.268 6 N HN 0.589 nan 8.380 nan 0.000 0.487 7 D N 1.132 121.523 120.400 -0.016 0.000 2.349 7 D HA 0.217 4.857 4.640 0.001 0.000 0.214 7 D C 0.242 176.529 176.300 -0.022 0.000 1.063 7 D CA 0.148 54.139 54.000 -0.014 0.000 0.847 7 D CB 0.293 41.087 40.800 -0.010 0.000 0.933 7 D HN 0.356 nan 8.370 nan 0.000 0.513 8 I N 1.362 121.912 120.570 -0.033 0.000 2.395 8 I HA 0.052 4.222 4.170 0.001 0.000 0.289 8 I C 0.350 176.452 176.117 -0.026 0.000 1.023 8 I CA 0.061 61.334 61.300 -0.045 0.000 1.350 8 I CB 1.301 39.251 38.000 -0.083 0.000 1.409 8 I HN -0.348 nan 8.210 nan 0.000 0.507 9 T N 7.621 122.165 114.554 -0.018 0.000 2.738 9 T HA 0.349 4.699 4.350 0.001 0.000 0.298 9 T C -0.345 174.362 174.700 0.011 0.000 0.962 9 T CA -0.314 61.786 62.100 0.000 0.000 0.972 9 T CB 0.630 69.500 68.868 0.004 0.000 0.928 9 T HN 0.219 nan 8.240 nan 0.000 0.474 10 L N 4.176 125.417 121.223 0.030 0.000 2.272 10 L HA 0.790 5.130 4.340 0.001 0.000 0.289 10 L C 0.168 177.078 176.870 0.067 0.000 1.032 10 L CA 0.407 55.287 54.840 0.068 0.000 0.810 10 L CB 0.426 42.551 42.059 0.110 0.000 1.205 10 L HN 0.757 nan 8.230 nan 0.000 0.422 11 G N 3.036 111.880 108.800 0.073 0.000 2.579 11 G HA2 0.133 4.093 3.960 0.001 0.000 0.292 11 G HA3 0.133 4.093 3.960 0.001 0.000 0.292 11 G C -0.309 174.627 174.900 0.062 0.000 1.484 11 G CA -0.684 44.451 45.100 0.058 0.000 0.813 11 G HN 0.409 nan 8.290 nan 0.000 0.515 12 N N -0.002 118.727 118.700 0.047 0.000 2.512 12 N HA -0.047 4.693 4.740 0.001 0.000 0.183 12 N C 0.882 176.411 175.510 0.031 0.000 1.073 12 N CA 0.501 53.574 53.050 0.038 0.000 0.911 12 N CB 0.341 38.844 38.487 0.026 0.000 0.964 12 N HN 0.430 nan 8.380 nan 0.000 0.447 13 N N -0.128 118.592 118.700 0.032 0.000 2.338 13 N HA 0.161 4.902 4.740 0.001 0.000 0.251 13 N C -1.152 174.379 175.510 0.034 0.000 1.199 13 N CA -0.070 52.997 53.050 0.028 0.000 0.879 13 N CB 0.411 38.909 38.487 0.019 0.000 1.159 13 N HN -0.161 nan 8.380 nan 0.000 0.514 14 S N 0.336 116.064 115.700 0.046 0.000 2.648 14 S HA 0.614 5.085 4.470 0.001 0.000 0.305 14 S C -2.647 171.994 174.600 0.069 0.000 1.094 14 S CA -1.114 57.113 58.200 0.046 0.000 0.983 14 S CB 1.882 65.106 63.200 0.039 0.000 1.101 14 S HN 0.072 nan 8.310 nan 0.000 0.514 15 P HA 0.070 nan 4.420 nan 0.000 0.264 15 P C -0.327 177.035 177.300 0.103 0.000 1.183 15 P CA -0.144 63.006 63.100 0.084 0.000 0.763 15 P CB -0.105 31.610 31.700 0.025 0.000 0.807 16 F N 2.945 122.919 119.950 0.039 0.000 2.563 16 F HA 0.246 4.774 4.527 0.001 0.000 0.363 16 F C -0.521 175.323 175.800 0.074 0.000 1.123 16 F CA -0.638 57.403 58.000 0.067 0.000 1.307 16 F CB 0.087 39.132 39.000 0.074 0.000 1.115 16 F HN -0.008 nan 8.300 nan 0.000 0.592 17 V N 6.468 126.359 119.914 -0.040 0.000 2.407 17 V HA 0.206 4.327 4.120 0.001 0.000 0.278 17 V C -0.174 175.907 176.094 -0.022 0.000 1.037 17 V CA -0.823 61.368 62.300 -0.182 0.000 0.900 17 V CB 1.131 32.877 31.823 -0.128 0.000 0.983 17 V HN 0.814 nan 8.190 nan 0.000 0.459 18 L N 6.438 127.570 121.223 -0.152 0.000 2.315 18 L HA 0.454 4.795 4.340 0.001 0.000 0.283 18 L C -0.636 176.218 176.870 -0.027 0.000 1.089 18 L CA 0.392 55.321 54.840 0.149 0.000 0.833 18 L CB 0.011 42.215 42.059 0.242 0.000 1.170 18 L HN 0.453 nan 8.230 nan 0.000 0.442 19 F N 4.723 124.684 119.950 0.017 0.000 2.377 19 F HA 0.602 5.130 4.527 0.001 0.000 0.360 19 F C 1.046 176.634 175.800 -0.353 0.000 1.147 19 F CA -0.346 57.534 58.000 -0.201 0.000 1.170 19 F CB 0.732 39.661 39.000 -0.119 0.000 1.339 19 F HN 0.566 nan 8.300 nan 0.000 0.552 20 G N 0.486 109.162 108.800 -0.206 0.000 2.591 20 G HA2 0.683 4.644 3.960 0.001 0.000 0.306 20 G HA3 0.683 4.644 3.960 0.001 0.000 0.306 20 G C -0.389 174.062 174.900 -0.748 0.000 1.334 20 G CA -0.333 44.599 45.100 -0.279 0.000 0.981 20 G HN 0.899 nan 8.290 nan 0.000 0.491 21 G N 0.371 108.763 108.800 -0.679 0.000 2.586 21 G HA2 0.523 4.483 3.960 0.001 0.000 0.105 21 G HA3 0.523 4.483 3.960 0.001 0.000 0.105 21 G C -0.833 173.953 174.900 -0.191 0.000 1.129 21 G CA 0.095 44.806 45.100 -0.649 0.000 1.127 21 G HN 1.373 nan 8.290 nan 0.000 0.532 22 I N -1.538 118.918 120.570 -0.190 0.000 3.108 22 I HA 0.547 4.717 4.170 0.001 0.000 0.312 22 I C 1.012 177.131 176.117 0.002 0.000 1.095 22 I CA -0.864 60.435 61.300 -0.002 0.000 1.000 22 I CB 2.130 40.191 38.000 0.102 0.000 1.229 22 I HN 0.611 nan 8.210 nan 0.000 0.454 23 N N 0.904 119.649 118.700 0.075 0.000 2.028 23 N HA -0.114 4.626 4.740 0.001 0.000 0.194 23 N C -0.022 175.541 175.510 0.089 0.000 1.050 23 N CA 1.485 54.600 53.050 0.110 0.000 0.848 23 N CB 0.511 39.075 38.487 0.129 0.000 1.038 23 N HN 0.475 nan 8.380 nan 0.000 0.423 24 V N 1.005 120.978 119.914 0.100 0.000 2.888 24 V HA 0.356 4.476 4.120 0.001 0.000 0.309 24 V C -0.902 175.269 176.094 0.128 0.000 1.114 24 V CA -0.782 61.575 62.300 0.095 0.000 0.940 24 V CB 2.006 33.873 31.823 0.074 0.000 1.021 24 V HN 0.106 nan 8.190 nan 0.000 0.426 25 L N 4.673 125.968 121.223 0.119 0.000 2.462 25 L HA 0.324 4.664 4.340 0.001 0.000 0.272 25 L C 0.888 177.862 176.870 0.173 0.000 1.166 25 L CA 0.506 55.417 54.840 0.119 0.000 0.880 25 L CB 0.723 42.818 42.059 0.059 0.000 1.142 25 L HN 0.819 nan 8.230 nan 0.000 0.473 26 E N 0.773 121.082 120.200 0.182 0.000 2.391 26 E HA 0.080 4.431 4.350 0.001 0.000 0.206 26 E C -0.218 176.473 176.600 0.152 0.000 0.851 26 E CA 0.184 56.726 56.400 0.237 0.000 1.059 26 E CB 0.871 30.678 29.700 0.178 0.000 1.065 26 E HN 0.737 nan 8.360 nan 0.000 0.512 27 S N -1.386 114.372 115.700 0.097 0.000 2.587 27 S HA 0.156 4.626 4.470 0.001 0.000 0.269 27 S C 0.210 174.834 174.600 0.040 0.000 1.154 27 S CA -0.781 57.456 58.200 0.062 0.000 0.824 27 S CB 0.880 64.106 63.200 0.044 0.000 1.118 27 S HN 0.061 nan 8.310 nan 0.000 0.462 28 L N 1.124 122.362 121.223 0.024 0.000 2.017 28 L HA 0.090 4.430 4.340 0.001 0.000 0.208 28 L C 1.715 178.594 176.870 0.014 0.000 1.073 28 L CA 2.264 57.108 54.840 0.007 0.000 0.745 28 L CB -0.951 41.110 42.059 0.003 0.000 0.894 28 L HN 0.830 nan 8.230 nan 0.000 0.432 29 D N -0.967 119.446 120.400 0.021 0.000 2.117 29 D HA -0.118 4.522 4.640 0.001 0.000 0.198 29 D C 2.296 178.619 176.300 0.038 0.000 0.982 29 D CA 1.492 55.508 54.000 0.026 0.000 0.828 29 D CB -0.111 40.701 40.800 0.020 0.000 0.967 29 D HN 0.328 nan 8.370 nan 0.000 0.464 30 S N -0.089 115.636 115.700 0.042 0.000 2.368 30 S HA -0.110 4.360 4.470 0.001 0.000 0.225 30 S C 2.082 176.726 174.600 0.074 0.000 1.030 30 S CA 1.306 59.541 58.200 0.058 0.000 0.999 30 S CB -0.389 62.848 63.200 0.062 0.000 0.844 30 S HN 0.304 nan 8.310 nan 0.000 0.459 31 T N 2.995 117.586 114.554 0.061 0.000 2.708 31 T HA 0.048 4.399 4.350 0.001 0.000 0.266 31 T C 1.781 176.468 174.700 -0.023 0.000 1.037 31 T CA 0.956 63.083 62.100 0.045 0.000 1.146 31 T CB -0.459 68.406 68.868 -0.004 0.000 0.865 31 T HN 0.234 nan 8.240 nan 0.000 0.435 32 L N 0.637 121.871 121.223 0.019 0.000 2.083 32 L HA -0.143 4.198 4.340 0.001 0.000 0.209 32 L C 2.910 179.870 176.870 0.149 0.000 1.083 32 L CA 1.347 56.257 54.840 0.117 0.000 0.752 32 L CB -0.492 41.634 42.059 0.112 0.000 0.899 32 L HN 0.323 nan 8.230 nan 0.000 0.433 33 Q N -0.489 119.370 119.800 0.099 0.000 2.016 33 Q HA -0.189 4.152 4.340 0.001 0.000 0.200 33 Q C 2.123 178.182 176.000 0.098 0.000 0.978 33 Q CA 2.292 58.152 55.803 0.095 0.000 0.833 33 Q CB 0.033 28.811 28.738 0.066 0.000 0.895 33 Q HN 0.377 nan 8.270 nan 0.000 0.427 34 T N -0.134 114.488 114.554 0.113 0.000 2.684 34 T HA -0.212 4.138 4.350 0.001 0.000 0.267 34 T C 1.854 176.696 174.700 0.237 0.000 1.036 34 T CA 1.265 63.483 62.100 0.198 0.000 1.148 34 T CB -0.651 68.373 68.868 0.260 0.000 0.863 34 T HN 0.470 nan 8.240 nan 0.000 0.436 35 C N 1.591 120.910 119.300 0.032 0.000 2.422 35 C HA 0.112 4.572 4.460 0.001 0.000 0.279 35 C C 3.090 177.811 174.990 -0.449 0.000 1.305 35 C CA 0.632 59.509 59.018 -0.235 0.000 1.757 35 C CB -1.492 25.783 27.740 -0.775 0.000 1.962 35 C HN 0.601 nan 8.230 nan 0.000 0.499 36 A N -0.979 121.652 122.820 -0.316 0.000 1.930 36 A HA -0.184 4.136 4.320 0.001 0.000 0.217 36 A C 1.912 179.459 177.584 -0.061 0.000 1.175 36 A CA 2.122 54.048 52.037 -0.184 0.000 0.627 36 A CB -1.099 18.018 19.000 0.196 0.000 0.815 36 A HN 0.822 nan 8.150 nan 0.000 0.443 37 H N -1.726 117.297 119.070 -0.078 0.000 2.321 37 H HA -0.181 4.376 4.556 0.001 0.000 0.300 37 H C 1.755 176.969 175.328 -0.190 0.000 1.087 37 H CA 2.270 58.252 56.048 -0.109 0.000 1.319 37 H CB -0.463 29.232 29.762 -0.111 0.000 1.379 37 H HN 0.552 nan 8.280 nan 0.000 0.501 38 Y N -0.704 119.407 120.300 -0.314 0.000 2.114 38 Y HA -0.258 4.293 4.550 0.001 0.000 0.282 38 Y C 2.821 178.280 175.900 -0.736 0.000 1.165 38 Y CA 1.582 59.340 58.100 -0.569 0.000 1.148 38 Y CB -0.442 37.675 38.460 -0.572 0.000 0.972 38 Y HN 0.089 nan 8.280 nan 0.000 0.504 39 V N 0.028 119.699 119.914 -0.405 0.000 2.358 39 V HA -0.250 3.871 4.120 0.001 0.000 0.246 39 V C 2.391 178.360 176.094 -0.207 0.000 1.047 39 V CA 2.109 64.225 62.300 -0.305 0.000 1.035 39 V CB -0.517 31.167 31.823 -0.231 0.000 0.658 39 V HN 0.438 nan 8.190 nan 0.000 0.452 40 E N 0.527 120.613 120.200 -0.191 0.000 2.031 40 E HA -0.183 4.168 4.350 0.001 0.000 0.193 40 E C 2.238 178.726 176.600 -0.187 0.000 0.994 40 E CA 1.875 58.193 56.400 -0.136 0.000 0.800 40 E CB -0.196 29.449 29.700 -0.092 0.000 0.752 40 E HN 0.392 nan 8.360 nan 0.000 0.447 41 V N 1.543 121.267 119.914 -0.317 0.000 2.261 41 V HA -0.285 3.835 4.120 0.001 0.000 0.246 41 V C 2.882 178.847 176.094 -0.214 0.000 1.047 41 V CA 2.611 64.728 62.300 -0.306 0.000 1.015 41 V CB -1.272 30.258 31.823 -0.489 0.000 0.642 41 V HN 0.550 nan 8.190 nan 0.000 0.446 42 T N -1.582 112.821 114.554 -0.252 0.000 2.821 42 T HA -0.197 4.154 4.350 0.001 0.000 0.267 42 T C 2.017 176.648 174.700 -0.115 0.000 1.046 42 T CA 0.958 62.950 62.100 -0.181 0.000 1.139 42 T CB -0.341 68.383 68.868 -0.240 0.000 0.871 42 T HN 0.279 nan 8.240 nan 0.000 0.454 43 R N 1.708 122.145 120.500 -0.106 0.000 2.080 43 R HA -0.054 4.286 4.340 0.001 0.000 0.236 43 R C 3.150 179.421 176.300 -0.048 0.000 1.137 43 R CA 2.174 58.240 56.100 -0.056 0.000 0.943 43 R CB -1.033 29.245 30.300 -0.036 0.000 0.846 43 R HN 0.659 nan 8.270 nan 0.000 0.431 44 K N 1.186 121.551 120.400 -0.057 0.000 2.097 44 K HA -0.038 4.283 4.320 0.001 0.000 0.206 44 K C 2.232 178.811 176.600 -0.035 0.000 1.049 44 K CA 1.391 57.653 56.287 -0.041 0.000 0.933 44 K CB -0.803 31.670 32.500 -0.045 0.000 0.717 44 K HN 0.193 nan 8.250 nan 0.000 0.442 45 L N -0.964 120.232 121.223 -0.045 0.000 2.395 45 L HA 0.162 4.502 4.340 0.001 0.000 0.218 45 L C 1.682 178.538 176.870 -0.024 0.000 1.130 45 L CA 0.625 55.450 54.840 -0.026 0.000 0.826 45 L CB -0.035 42.012 42.059 -0.019 0.000 0.941 45 L HN 0.639 nan 8.230 nan 0.000 0.451 46 G N 1.181 109.958 108.800 -0.038 0.000 2.182 46 G HA2 -0.275 3.685 3.960 0.001 0.000 0.248 46 G HA3 -0.275 3.685 3.960 0.001 0.000 0.248 46 G C -0.020 174.840 174.900 -0.067 0.000 1.042 46 G CA -0.187 44.890 45.100 -0.039 0.000 0.775 46 G HN 0.289 nan 8.290 nan 0.000 0.501 47 I N 1.320 121.830 120.570 -0.100 0.000 2.339 47 I HA 0.320 4.490 4.170 0.001 0.000 0.290 47 I C -1.903 174.114 176.117 -0.165 0.000 0.994 47 I CA -2.570 58.608 61.300 -0.203 0.000 1.191 47 I CB 1.746 39.592 38.000 -0.257 0.000 1.343 47 I HN -0.134 nan 8.210 nan 0.000 0.458 48 P HA 0.014 nan 4.420 nan 0.000 0.268 48 P C -1.434 175.805 177.300 -0.102 0.000 1.205 48 P CA 0.210 63.234 63.100 -0.127 0.000 0.771 48 P CB 0.277 31.887 31.700 -0.150 0.000 0.858 49 Y N 2.945 123.118 120.300 -0.212 0.000 2.457 49 Y HA 0.634 5.184 4.550 0.001 0.000 0.343 49 Y C -1.380 174.386 175.900 -0.224 0.000 0.994 49 Y CA -1.092 56.880 58.100 -0.213 0.000 1.031 49 Y CB 1.392 39.778 38.460 -0.123 0.000 1.246 49 Y HN 0.217 nan 8.280 nan 0.000 0.449 50 I N 7.126 127.062 120.570 -1.056 0.000 2.478 50 I HA 0.249 4.419 4.170 0.001 0.000 0.287 50 I C -1.221 174.252 176.117 -1.072 0.000 1.042 50 I CA -0.858 59.901 61.300 -0.902 0.000 1.067 50 I CB 1.578 39.128 38.000 -0.751 0.000 1.233 50 I HN 0.587 nan 8.210 nan 0.000 0.431 51 F N 7.852 127.261 119.950 -0.902 0.000 2.427 51 F HA 0.359 4.887 4.527 0.001 0.000 0.352 51 F C 0.042 175.714 175.800 -0.212 0.000 1.100 51 F CA 0.085 57.748 58.000 -0.561 0.000 1.191 51 F CB 0.557 39.415 39.000 -0.235 0.000 1.128 51 F HN 0.318 nan 8.300 nan 0.000 0.533 52 K N 5.310 125.059 120.400 -1.085 0.000 2.270 52 K HA 0.814 5.134 4.320 0.001 0.000 0.255 52 K C -1.838 174.248 176.600 -0.856 0.000 0.936 52 K CA -0.601 55.258 56.287 -0.715 0.000 0.809 52 K CB 1.515 33.675 32.500 -0.567 0.000 1.131 52 K HN 0.861 nan 8.250 nan 0.000 0.427 53 A N 2.168 124.844 122.820 -0.239 0.000 2.599 53 A HA 0.466 4.787 4.320 0.001 0.000 0.294 53 A C -1.282 176.426 177.584 0.207 0.000 1.055 53 A CA -0.683 51.332 52.037 -0.037 0.000 0.683 53 A CB 1.238 20.233 19.000 -0.007 0.000 1.278 53 A HN 0.570 nan 8.150 nan 0.000 0.412 54 S N 0.547 116.314 115.700 0.111 0.000 2.562 54 S HA 0.479 4.949 4.470 0.001 0.000 0.275 54 S C 0.645 175.306 174.600 0.101 0.000 1.281 54 S CA -0.068 58.153 58.200 0.035 0.000 1.045 54 S CB 0.254 63.421 63.200 -0.055 0.000 0.962 54 S HN 1.025 nan 8.310 nan 0.000 0.503 55 F N 0.050 120.121 119.950 0.202 0.000 2.743 55 F HA 0.473 5.001 4.527 0.001 0.000 0.297 55 F C 0.354 176.184 175.800 0.051 0.000 1.131 55 F CA -0.427 57.659 58.000 0.143 0.000 1.426 55 F CB 0.010 39.133 39.000 0.203 0.000 1.116 55 F HN 0.434 nan 8.300 nan 0.000 0.583 56 D N 0.393 120.639 120.400 -0.256 0.000 2.966 56 D HA 0.231 4.872 4.640 0.001 0.000 0.222 56 D C -1.486 174.664 176.300 -0.249 0.000 1.292 56 D CA -0.584 53.307 54.000 -0.180 0.000 0.907 56 D CB 1.314 42.063 40.800 -0.084 0.000 1.621 56 D HN -0.201 nan 8.370 nan 0.000 0.557 57 K N 2.850 123.138 120.400 -0.186 0.000 2.231 57 K HA 0.516 4.836 4.320 0.001 0.000 0.275 57 K C 0.416 176.892 176.600 -0.208 0.000 1.105 57 K CA -0.308 55.882 56.287 -0.162 0.000 0.931 57 K CB 1.013 33.457 32.500 -0.093 0.000 1.296 57 K HN 0.469 nan 8.250 nan 0.000 0.446 58 A N 3.146 125.764 122.820 -0.337 0.000 2.208 58 A HA -0.070 4.250 4.320 0.001 0.000 0.209 58 A C 0.403 177.820 177.584 -0.278 0.000 1.161 58 A CA 0.568 52.380 52.037 -0.375 0.000 0.782 58 A CB -0.425 18.134 19.000 -0.735 0.000 0.816 58 A HN 0.759 nan 8.150 nan 0.000 0.477 59 N N -0.759 117.804 118.700 -0.228 0.000 2.588 59 N HA 0.191 4.931 4.740 0.001 0.000 0.298 59 N C -0.211 175.227 175.510 -0.121 0.000 1.718 59 N CA -0.608 52.314 53.050 -0.214 0.000 0.888 59 N CB 0.583 38.852 38.487 -0.364 0.000 1.389 59 N HN 0.025 nan 8.380 nan 0.000 0.491 60 R N 0.374 120.818 120.500 -0.092 0.000 2.801 60 R HA 0.101 4.441 4.340 0.001 0.000 0.273 60 R C 1.262 177.532 176.300 -0.050 0.000 1.080 60 R CA 0.373 56.443 56.100 -0.049 0.000 1.197 60 R CB 0.427 30.706 30.300 -0.035 0.000 1.109 60 R HN 0.486 nan 8.270 nan 0.000 0.535 61 S N -0.905 114.780 115.700 -0.025 0.000 2.461 61 S HA -0.054 4.416 4.470 0.001 0.000 0.228 61 S C 0.938 175.519 174.600 -0.033 0.000 1.005 61 S CA 0.318 58.503 58.200 -0.025 0.000 0.942 61 S CB 0.194 63.391 63.200 -0.005 0.000 0.776 61 S HN 0.499 nan 8.310 nan 0.000 0.514 62 S N 0.275 115.956 115.700 -0.031 0.000 2.536 62 S HA 0.541 5.011 4.470 0.001 0.000 0.298 62 S C 0.854 175.388 174.600 -0.110 0.000 1.083 62 S CA -0.788 57.379 58.200 -0.055 0.000 0.995 62 S CB 1.226 64.433 63.200 0.013 0.000 1.058 62 S HN 0.466 nan 8.310 nan 0.000 0.488 63 I N 1.321 121.750 120.570 -0.235 0.000 2.756 63 I HA 0.001 4.171 4.170 0.001 0.000 0.262 63 I C 1.225 177.194 176.117 -0.248 0.000 1.225 63 I CA 1.127 62.264 61.300 -0.272 0.000 1.472 63 I CB -0.360 37.441 38.000 -0.332 0.000 1.094 63 I HN 0.629 nan 8.210 nan 0.000 0.454 64 H N 1.040 120.116 119.070 0.010 0.000 2.547 64 H HA 0.286 4.843 4.556 0.001 0.000 0.272 64 H C 1.031 176.384 175.328 0.042 0.000 0.971 64 H CA 0.099 56.161 56.048 0.024 0.000 1.245 64 H CB -0.190 29.586 29.762 0.023 0.000 1.440 64 H HN 0.321 nan 8.280 nan 0.000 0.540 65 S N 1.655 117.426 115.700 0.118 0.000 2.558 65 S HA -0.119 4.352 4.470 0.001 0.000 0.293 65 S C -0.012 174.662 174.600 0.124 0.000 1.292 65 S CA -0.163 58.103 58.200 0.110 0.000 1.063 65 S CB 0.162 63.398 63.200 0.060 0.000 0.831 65 S HN 0.309 nan 8.310 nan 0.000 0.499 66 Y N 2.918 123.244 120.300 0.042 0.000 2.717 66 Y HA 0.015 4.565 4.550 0.001 0.000 0.330 66 Y C 1.257 177.176 175.900 0.033 0.000 1.217 66 Y CA 0.334 58.458 58.100 0.039 0.000 1.506 66 Y CB 0.296 38.779 38.460 0.038 0.000 1.268 66 Y HN 0.625 nan 8.280 nan 0.000 0.561 67 R N 3.763 123.892 120.500 -0.618 0.000 2.437 67 R HA 0.340 4.680 4.340 0.001 0.000 0.257 67 R C 0.457 176.410 176.300 -0.577 0.000 0.927 67 R CA 0.290 56.122 56.100 -0.447 0.000 1.078 67 R CB 0.398 30.557 30.300 -0.235 0.000 1.161 67 R HN 1.032 nan 8.270 nan 0.000 0.529 68 G N 0.159 108.209 108.800 -1.250 0.000 2.566 68 G HA2 -0.261 3.700 3.960 0.001 0.000 0.599 68 G HA3 -0.261 3.700 3.960 0.001 0.000 0.599 68 G C 0.403 175.138 174.900 -0.274 0.000 1.292 68 G CA -0.420 44.328 45.100 -0.588 0.000 0.922 68 G HN 0.098 nan 8.290 nan 0.000 0.514 69 V N -1.197 118.745 119.914 0.046 0.000 3.217 69 V HA 0.490 4.610 4.120 0.001 0.000 0.264 69 V C 1.887 178.041 176.094 0.101 0.000 1.135 69 V CA 1.693 64.064 62.300 0.117 0.000 1.142 69 V CB -0.984 30.919 31.823 0.134 0.000 0.754 69 V HN 2.882 nan 8.190 nan 0.000 0.484 70 G N -0.322 108.560 108.800 0.136 0.000 2.756 70 G HA2 -0.219 3.741 3.960 0.001 0.000 0.678 70 G HA3 -0.219 3.741 3.960 0.001 0.000 0.678 70 G C -0.105 174.883 174.900 0.148 0.000 1.349 70 G CA -0.011 45.196 45.100 0.178 0.000 0.847 70 G HN 0.660 nan 8.290 nan 0.000 0.548 71 L N -0.175 121.041 121.223 -0.011 0.000 2.027 71 L HA 0.113 4.454 4.340 0.001 0.000 0.206 71 L C 2.691 179.429 176.870 -0.219 0.000 1.074 71 L CA 2.595 57.168 54.840 -0.444 0.000 0.745 71 L CB -0.291 41.469 42.059 -0.498 0.000 0.898 71 L HN 0.894 nan 8.230 nan 0.000 0.433 72 E N -0.572 119.577 120.200 -0.085 0.000 2.028 72 E HA -0.245 4.106 4.350 0.001 0.000 0.191 72 E C 2.055 178.652 176.600 -0.005 0.000 0.988 72 E CA 1.596 57.973 56.400 -0.038 0.000 0.799 72 E CB 0.033 29.728 29.700 -0.008 0.000 0.755 72 E HN 0.449 nan 8.360 nan 0.000 0.447 73 E N -0.563 119.648 120.200 0.017 0.000 2.070 73 E HA -0.183 4.167 4.350 0.001 0.000 0.197 73 E C 1.979 178.604 176.600 0.040 0.000 1.004 73 E CA 0.919 57.340 56.400 0.035 0.000 0.805 73 E CB -1.114 28.619 29.700 0.055 0.000 0.744 73 E HN 0.636 nan 8.360 nan 0.000 0.451 74 G N 0.755 109.590 108.800 0.059 0.000 2.491 74 G HA2 -0.276 3.685 3.960 0.001 0.000 0.218 74 G HA3 -0.276 3.685 3.960 0.001 0.000 0.218 74 G C 1.608 176.615 174.900 0.178 0.000 1.180 74 G CA 1.178 46.348 45.100 0.116 0.000 0.774 74 G HN 0.421 nan 8.290 nan 0.000 0.562 75 L N -0.144 121.176 121.223 0.162 0.000 2.201 75 L HA -0.024 4.317 4.340 0.001 0.000 0.212 75 L C 2.930 179.896 176.870 0.160 0.000 1.105 75 L CA 1.016 55.988 54.840 0.220 0.000 0.775 75 L CB -0.291 41.809 42.059 0.069 0.000 0.913 75 L HN 0.201 nan 8.230 nan 0.000 0.440 76 K N 0.473 120.922 120.400 0.082 0.000 2.026 76 K HA -0.144 4.176 4.320 0.001 0.000 0.208 76 K C 2.076 178.704 176.600 0.046 0.000 1.048 76 K CA 1.381 57.701 56.287 0.054 0.000 0.929 76 K CB -0.184 32.334 32.500 0.031 0.000 0.713 76 K HN 0.220 nan 8.250 nan 0.000 0.439 77 I N 0.153 120.729 120.570 0.010 0.000 2.179 77 I HA -0.272 3.898 4.170 0.001 0.000 0.242 77 I C 2.033 178.115 176.117 -0.059 0.000 1.088 77 I CA 1.441 62.705 61.300 -0.061 0.000 1.357 77 I CB -0.341 37.578 38.000 -0.134 0.000 1.051 77 I HN 0.076 nan 8.210 nan 0.000 0.409 78 F N 1.186 121.196 119.950 0.100 0.000 2.126 78 F HA -0.236 4.291 4.527 0.001 0.000 0.299 78 F C 2.584 178.424 175.800 0.066 0.000 1.096 78 F CA 1.459 59.524 58.000 0.109 0.000 1.255 78 F CB -0.350 38.728 39.000 0.129 0.000 0.997 78 F HN 0.059 nan 8.300 nan 0.000 0.479 79 E N 0.226 120.563 120.200 0.229 0.000 2.085 79 E HA -0.233 4.118 4.350 0.001 0.000 0.194 79 E C 2.065 178.712 176.600 0.078 0.000 0.994 79 E CA 1.344 57.821 56.400 0.128 0.000 0.801 79 E CB -0.108 29.643 29.700 0.085 0.000 0.743 79 E HN 0.422 nan 8.360 nan 0.000 0.453 80 K N 0.244 120.675 120.400 0.051 0.000 2.057 80 K HA -0.084 4.237 4.320 0.001 0.000 0.206 80 K C 2.188 178.786 176.600 -0.004 0.000 1.050 80 K CA 0.915 57.202 56.287 0.001 0.000 0.935 80 K CB -0.057 32.433 32.500 -0.017 0.000 0.715 80 K HN -0.023 nan 8.250 nan 0.000 0.439 81 V N 2.111 122.057 119.914 0.052 0.000 2.332 81 V HA -0.297 3.823 4.120 0.001 0.000 0.248 81 V C 2.077 178.284 176.094 0.189 0.000 1.055 81 V CA 1.824 64.209 62.300 0.142 0.000 1.038 81 V CB -0.377 31.466 31.823 0.032 0.000 0.651 81 V HN 0.303 nan 8.190 nan 0.000 0.450 82 K N -0.121 120.366 120.400 0.145 0.000 2.057 82 K HA -0.062 4.259 4.320 0.001 0.000 0.206 82 K C 2.334 178.970 176.600 0.059 0.000 1.050 82 K CA 1.344 57.703 56.287 0.120 0.000 0.935 82 K CB -0.431 32.133 32.500 0.107 0.000 0.715 82 K HN 0.467 nan 8.250 nan 0.000 0.439 83 A N 1.623 124.453 122.820 0.016 0.000 1.851 83 A HA -0.270 4.051 4.320 0.001 0.000 0.216 83 A C 2.128 179.657 177.584 -0.091 0.000 1.195 83 A CA 1.962 53.981 52.037 -0.029 0.000 0.622 83 A CB -0.610 18.368 19.000 -0.036 0.000 0.831 83 A HN 0.432 nan 8.150 nan 0.000 0.444 84 E N -1.401 118.678 120.200 -0.201 0.000 2.077 84 E HA -0.157 4.193 4.350 0.001 0.000 0.193 84 E C 1.459 177.777 176.600 -0.471 0.000 0.989 84 E CA 1.530 57.665 56.400 -0.442 0.000 0.800 84 E CB -0.201 29.035 29.700 -0.773 0.000 0.746 84 E HN 0.668 nan 8.360 nan 0.000 0.452 85 F N -1.110 118.837 119.950 -0.005 0.000 2.717 85 F HA 0.343 4.871 4.527 0.001 0.000 0.295 85 F C 1.484 177.294 175.800 0.018 0.000 1.117 85 F CA 0.180 58.186 58.000 0.010 0.000 1.361 85 F CB 0.964 39.975 39.000 0.019 0.000 1.112 85 F HN 0.178 nan 8.300 nan 0.000 0.594 86 G N 2.390 111.279 108.800 0.148 0.000 2.198 86 G HA2 -0.314 3.646 3.960 0.001 0.000 0.260 86 G HA3 -0.314 3.646 3.960 0.001 0.000 0.260 86 G C 0.123 175.079 174.900 0.093 0.000 1.025 86 G CA 0.519 45.674 45.100 0.092 0.000 0.769 86 G HN 0.508 nan 8.290 nan 0.000 0.507 87 I N -2.821 117.822 120.570 0.121 0.000 2.707 87 I HA 0.847 5.018 4.170 0.001 0.000 0.309 87 I C -2.205 173.927 176.117 0.024 0.000 1.001 87 I CA -3.355 57.983 61.300 0.064 0.000 1.129 87 I CB 1.768 39.816 38.000 0.080 0.000 1.308 87 I HN -0.122 nan 8.210 nan 0.000 0.466 88 P HA 0.327 nan 4.420 nan 0.000 0.276 88 P C -0.801 176.463 177.300 -0.060 0.000 1.252 88 P CA -0.368 62.699 63.100 -0.056 0.000 0.802 88 P CB 1.185 32.827 31.700 -0.098 0.000 1.035 89 V N -1.182 118.715 119.914 -0.028 0.000 3.102 89 V HA 0.727 4.848 4.120 0.001 0.000 0.312 89 V C -0.864 175.170 176.094 -0.099 0.000 1.135 89 V CA -1.054 61.252 62.300 0.010 0.000 1.022 89 V CB 2.173 34.112 31.823 0.194 0.000 1.056 89 V HN 0.539 nan 8.190 nan 0.000 0.436 90 I N 1.420 121.928 120.570 -0.105 0.000 2.619 90 I HA 0.784 4.954 4.170 0.001 0.000 0.292 90 I C -0.719 175.328 176.117 -0.118 0.000 1.100 90 I CA 0.125 61.376 61.300 -0.082 0.000 1.043 90 I CB 2.115 40.166 38.000 0.084 0.000 1.239 90 I HN 1.066 nan 8.210 nan 0.000 0.420 91 T N 4.515 118.998 114.554 -0.120 0.000 2.864 91 T HA 0.398 4.749 4.350 0.001 0.000 0.299 91 T C -1.683 173.026 174.700 0.016 0.000 1.166 91 T CA -0.633 61.465 62.100 -0.003 0.000 1.007 91 T CB 1.354 70.261 68.868 0.065 0.000 1.219 91 T HN 0.735 nan 8.240 nan 0.000 0.506 92 D N 1.229 121.627 120.400 -0.003 0.000 2.294 92 D HA 0.517 5.158 4.640 0.001 0.000 0.250 92 D C 0.047 176.341 176.300 -0.011 0.000 1.058 92 D CA -0.549 53.426 54.000 -0.042 0.000 0.950 92 D CB 1.272 42.027 40.800 -0.076 0.000 1.158 92 D HN 0.486 nan 8.370 nan 0.000 0.453 93 V N -2.282 117.636 119.914 0.007 0.000 2.735 93 V HA 0.426 4.546 4.120 0.001 0.000 0.310 93 V C 0.008 176.115 176.094 0.021 0.000 1.061 93 V CA -0.689 61.678 62.300 0.111 0.000 0.913 93 V CB 1.949 33.837 31.823 0.108 0.000 1.005 93 V HN 0.750 nan 8.190 nan 0.000 0.428 94 H N 1.142 120.241 119.070 0.049 0.000 2.986 94 H HA 0.432 4.989 4.556 0.001 0.000 0.267 94 H C -0.270 175.094 175.328 0.059 0.000 1.072 94 H CA 0.094 56.187 56.048 0.075 0.000 1.202 94 H CB 1.298 31.120 29.762 0.100 0.000 1.535 94 H HN 0.766 nan 8.280 nan 0.000 0.522 95 E N 0.577 120.833 120.200 0.093 0.000 2.292 95 E HA 0.168 4.518 4.350 0.001 0.000 0.272 95 E C -2.199 174.353 176.600 -0.080 0.000 0.881 95 E CA -1.955 54.452 56.400 0.011 0.000 0.754 95 E CB 2.782 32.473 29.700 -0.014 0.000 1.201 95 E HN -0.109 nan 8.360 nan 0.000 0.425 96 P HA -0.259 nan 4.420 nan 0.000 0.217 96 P C 1.160 178.466 177.300 0.009 0.000 1.151 96 P CA 1.486 64.596 63.100 0.017 0.000 0.849 96 P CB -0.059 31.676 31.700 0.059 0.000 0.787 97 H N -0.602 118.501 119.070 0.054 0.000 2.457 97 H HA -0.010 4.547 4.556 0.001 0.000 0.294 97 H C 1.453 176.811 175.328 0.049 0.000 1.064 97 H CA 0.954 57.029 56.048 0.044 0.000 1.330 97 H CB -0.871 28.914 29.762 0.038 0.000 1.395 97 H HN 0.237 nan 8.280 nan 0.000 0.541 98 Q N 0.366 119.921 119.800 -0.409 0.000 2.291 98 Q HA -0.045 4.296 4.340 0.001 0.000 0.205 98 Q C 2.518 178.496 176.000 -0.036 0.000 0.970 98 Q CA 1.148 56.843 55.803 -0.180 0.000 0.876 98 Q CB -0.009 28.656 28.738 -0.120 0.000 0.935 98 Q HN 0.448 nan 8.270 nan 0.000 0.455 99 C N 0.433 119.724 119.300 -0.016 0.000 2.413 99 C HA -0.178 4.282 4.460 0.001 0.000 0.278 99 C C 2.652 177.654 174.990 0.020 0.000 1.224 99 C CA 1.113 60.142 59.018 0.018 0.000 1.732 99 C CB -0.767 26.988 27.740 0.025 0.000 2.050 99 C HN 0.523 nan 8.230 nan 0.000 0.463 100 Q N 1.166 120.980 119.800 0.022 0.000 2.050 100 Q HA -0.086 4.255 4.340 0.001 0.000 0.202 100 Q C -0.278 175.729 176.000 0.012 0.000 0.980 100 Q CA 2.296 58.112 55.803 0.021 0.000 0.840 100 Q CB -1.326 27.428 28.738 0.026 0.000 0.898 100 Q HN 0.477 nan 8.270 nan 0.000 0.424 101 P HA -0.112 nan 4.420 nan 0.000 0.216 101 P C 1.286 178.573 177.300 -0.022 0.000 1.153 101 P CA 1.080 64.177 63.100 -0.004 0.000 0.848 101 P CB -0.057 31.639 31.700 -0.005 0.000 0.787 102 V N 0.946 120.842 119.914 -0.030 0.000 2.343 102 V HA -0.225 3.896 4.120 0.001 0.000 0.247 102 V C 2.761 178.840 176.094 -0.025 0.000 1.051 102 V CA 2.282 64.563 62.300 -0.032 0.000 1.036 102 V CB -1.729 30.107 31.823 0.022 0.000 0.654 102 V HN 0.109 nan 8.190 nan 0.000 0.451 103 A N -0.693 122.122 122.820 -0.008 0.000 2.067 103 A HA -0.151 4.169 4.320 0.001 0.000 0.219 103 A C 2.117 179.696 177.584 -0.009 0.000 1.158 103 A CA 1.215 53.247 52.037 -0.008 0.000 0.661 103 A CB -0.328 18.677 19.000 0.007 0.000 0.801 103 A HN 0.530 nan 8.150 nan 0.000 0.452 104 E N -0.216 119.981 120.200 -0.005 0.000 2.204 104 E HA -0.094 4.256 4.350 0.001 0.000 0.195 104 E C 1.909 178.509 176.600 -0.000 0.000 0.990 104 E CA 1.376 57.776 56.400 0.001 0.000 0.821 104 E CB -0.192 29.511 29.700 0.005 0.000 0.750 104 E HN 0.488 nan 8.360 nan 0.000 0.477 105 V N -0.047 119.862 119.914 -0.008 0.000 2.627 105 V HA 0.007 4.127 4.120 0.001 0.000 0.239 105 V C 1.111 177.182 176.094 -0.039 0.000 1.077 105 V CA 0.411 62.711 62.300 -0.000 0.000 1.103 105 V CB 0.308 32.147 31.823 0.027 0.000 0.802 105 V HN 0.105 nan 8.190 nan 0.000 0.482 106 C N 2.000 121.239 119.300 -0.102 0.000 2.325 106 C HA 0.269 4.729 4.460 0.001 0.000 0.347 106 C C 1.514 176.444 174.990 -0.100 0.000 1.263 106 C CA -0.704 58.203 59.018 -0.185 0.000 1.806 106 C CB -0.047 27.497 27.740 -0.327 0.000 2.405 106 C HN 0.590 nan 8.230 nan 0.000 0.537 107 D N 1.253 121.606 120.400 -0.078 0.000 2.117 107 D HA -0.061 4.580 4.640 0.001 0.000 0.197 107 D C 0.334 176.617 176.300 -0.029 0.000 0.987 107 D CA 1.302 55.277 54.000 -0.041 0.000 0.829 107 D CB 0.077 40.856 40.800 -0.036 0.000 0.961 107 D HN 0.395 nan 8.370 nan 0.000 0.460 108 V N 1.563 121.457 119.914 -0.033 0.000 2.495 108 V HA 0.365 4.486 4.120 0.001 0.000 0.298 108 V C -0.136 175.942 176.094 -0.026 0.000 1.031 108 V CA -1.003 61.297 62.300 -0.001 0.000 0.871 108 V CB 1.703 33.572 31.823 0.078 0.000 0.988 108 V HN 0.066 nan 8.190 nan 0.000 0.432 109 I N 1.858 122.414 120.570 -0.024 0.000 2.441 109 I HA 0.739 4.909 4.170 0.001 0.000 0.295 109 I C -0.483 175.612 176.117 -0.037 0.000 0.994 109 I CA -0.598 60.689 61.300 -0.021 0.000 1.144 109 I CB 1.645 39.646 38.000 0.001 0.000 1.314 109 I HN 0.699 nan 8.210 nan 0.000 0.445 110 Q N 4.825 124.600 119.800 -0.042 0.000 2.322 110 Q HA 0.461 4.801 4.340 0.001 0.000 0.265 110 Q C -1.667 174.259 176.000 -0.123 0.000 0.985 110 Q CA -0.977 54.773 55.803 -0.088 0.000 0.849 110 Q CB 2.326 31.022 28.738 -0.070 0.000 1.274 110 Q HN 0.811 nan 8.270 nan 0.000 0.449 111 L N 7.112 128.247 121.223 -0.146 0.000 2.283 111 L HA 0.468 4.808 4.340 0.001 0.000 0.287 111 L C -2.453 174.232 176.870 -0.307 0.000 1.073 111 L CA -1.773 52.967 54.840 -0.167 0.000 0.822 111 L CB 0.788 42.821 42.059 -0.043 0.000 1.186 111 L HN 0.555 nan 8.230 nan 0.000 0.436 112 P HA 0.056 nan 4.420 nan 0.000 0.267 112 P C 0.118 176.995 177.300 -0.706 0.000 1.200 112 P CA 0.183 62.828 63.100 -0.757 0.000 0.772 112 P CB 0.749 31.666 31.700 -1.306 0.000 0.855 113 A N 3.557 125.980 122.820 -0.661 0.000 1.908 113 A HA -0.223 4.097 4.320 0.001 0.000 0.218 113 A C 1.667 179.097 177.584 -0.256 0.000 1.181 113 A CA 1.926 53.715 52.037 -0.414 0.000 0.627 113 A CB -1.733 17.078 19.000 -0.315 0.000 0.818 113 A HN 0.681 nan 8.150 nan 0.000 0.445 114 F N -0.922 119.038 119.950 0.018 0.000 2.451 114 F HA 0.135 4.663 4.527 0.000 0.000 0.299 114 F C 1.191 177.044 175.800 0.087 0.000 1.101 114 F CA 0.487 58.558 58.000 0.118 0.000 1.436 114 F CB -0.696 38.360 39.000 0.094 0.000 1.074 114 F HN 0.074 nan 8.300 nan 0.000 0.553 115 L N 0.245 121.494 121.223 0.044 0.000 2.769 115 L HA 0.442 4.782 4.340 0.001 0.000 0.240 115 L C 2.274 179.149 176.870 0.009 0.000 1.163 115 L CA 0.250 55.134 54.840 0.074 0.000 0.962 115 L CB -0.423 41.636 42.059 -0.000 0.000 1.258 115 L HN 0.216 nan 8.230 nan 0.000 0.513 116 A N 1.612 124.433 122.820 0.001 0.000 2.024 116 A HA -0.186 4.135 4.320 0.001 0.000 0.220 116 A C 2.183 179.790 177.584 0.039 0.000 1.164 116 A CA 1.473 53.512 52.037 0.004 0.000 0.643 116 A CB -0.375 18.605 19.000 -0.032 0.000 0.806 116 A HN 0.606 nan 8.150 nan 0.000 0.451 117 R N -1.055 119.496 120.500 0.085 0.000 2.466 117 R HA 0.172 4.513 4.340 0.001 0.000 0.279 117 R C 0.088 176.409 176.300 0.035 0.000 0.976 117 R CA -0.227 55.910 56.100 0.063 0.000 1.081 117 R CB 0.042 30.402 30.300 0.099 0.000 1.215 117 R HN 0.250 nan 8.270 nan 0.000 0.546 118 Q N 2.122 121.939 119.800 0.029 0.000 2.402 118 Q HA 0.103 4.443 4.340 0.001 0.000 0.238 118 Q C -0.127 175.858 176.000 -0.026 0.000 1.126 118 Q CA 0.274 56.086 55.803 0.015 0.000 0.904 118 Q CB 1.390 30.148 28.738 0.033 0.000 1.357 118 Q HN 0.202 nan 8.270 nan 0.000 0.491 119 T N 1.940 116.474 114.554 -0.034 0.000 2.867 119 T HA -0.092 4.258 4.350 0.001 0.000 0.268 119 T C 0.781 175.431 174.700 -0.083 0.000 1.057 119 T CA 1.047 63.104 62.100 -0.072 0.000 1.136 119 T CB 0.219 69.054 68.868 -0.056 0.000 0.874 119 T HN 0.483 nan 8.240 nan 0.000 0.466 120 D N 0.902 121.275 120.400 -0.045 0.000 2.183 120 D HA 0.012 4.652 4.640 0.001 0.000 0.203 120 D C 2.026 178.303 176.300 -0.039 0.000 0.969 120 D CA 0.409 54.388 54.000 -0.035 0.000 0.842 120 D CB -0.220 40.577 40.800 -0.006 0.000 0.957 120 D HN 0.202 nan 8.370 nan 0.000 0.484 121 L N 0.985 122.188 121.223 -0.034 0.000 2.027 121 L HA -0.136 4.204 4.340 0.001 0.000 0.206 121 L C 2.336 179.161 176.870 -0.075 0.000 1.074 121 L CA 1.248 56.069 54.840 -0.031 0.000 0.745 121 L CB -0.609 41.441 42.059 -0.015 0.000 0.898 121 L HN -0.165 nan 8.230 nan 0.000 0.433 122 V N -1.024 118.793 119.914 -0.161 0.000 2.252 122 V HA -0.352 3.768 4.120 0.001 0.000 0.249 122 V C 2.516 178.366 176.094 -0.407 0.000 1.056 122 V CA 1.943 63.990 62.300 -0.421 0.000 1.022 122 V CB -0.723 30.746 31.823 -0.589 0.000 0.641 122 V HN 0.350 nan 8.190 nan 0.000 0.445 123 V N 0.065 119.829 119.914 -0.250 0.000 2.295 123 V HA -0.266 3.854 4.120 0.001 0.000 0.246 123 V C 2.693 178.741 176.094 -0.077 0.000 1.049 123 V CA 2.113 64.316 62.300 -0.162 0.000 1.024 123 V CB -1.184 30.577 31.823 -0.102 0.000 0.648 123 V HN 0.577 nan 8.190 nan 0.000 0.447 124 A N -0.654 122.139 122.820 -0.045 0.000 1.902 124 A HA -0.247 4.074 4.320 0.001 0.000 0.217 124 A C 2.254 179.852 177.584 0.023 0.000 1.181 124 A CA 2.265 54.300 52.037 -0.002 0.000 0.623 124 A CB -0.495 18.510 19.000 0.008 0.000 0.818 124 A HN 0.498 nan 8.150 nan 0.000 0.443 125 M N -0.618 119.005 119.600 0.038 0.000 2.080 125 M HA -0.188 4.293 4.480 0.001 0.000 0.260 125 M C 2.577 178.975 176.300 0.162 0.000 1.068 125 M CA 1.597 56.967 55.300 0.116 0.000 1.109 125 M CB -0.504 32.225 32.600 0.215 0.000 1.342 125 M HN 0.494 nan 8.290 nan 0.000 0.405 126 A N 0.250 123.167 122.820 0.161 0.000 1.902 126 A HA -0.155 4.165 4.320 0.001 0.000 0.217 126 A C 2.244 179.892 177.584 0.106 0.000 1.181 126 A CA 1.872 54.029 52.037 0.199 0.000 0.623 126 A CB -0.610 18.452 19.000 0.104 0.000 0.818 126 A HN 0.366 nan 8.150 nan 0.000 0.443 127 K N -0.399 120.035 120.400 0.056 0.000 2.280 127 K HA -0.091 4.230 4.320 0.001 0.000 0.202 127 K C 2.314 178.940 176.600 0.043 0.000 1.047 127 K CA 1.618 57.929 56.287 0.041 0.000 0.942 127 K CB -1.332 31.182 32.500 0.023 0.000 0.739 127 K HN 0.985 nan 8.250 nan 0.000 0.457 128 T N -2.865 111.718 114.554 0.050 0.000 2.929 128 T HA 0.004 4.354 4.350 0.001 0.000 0.271 128 T C 1.856 176.579 174.700 0.038 0.000 1.085 128 T CA 1.451 63.575 62.100 0.040 0.000 1.125 128 T CB -0.364 68.527 68.868 0.038 0.000 0.874 128 T HN 0.582 nan 8.240 nan 0.000 0.494 129 G N 1.243 110.073 108.800 0.050 0.000 2.205 129 G HA2 -0.289 3.671 3.960 0.001 0.000 0.261 129 G HA3 -0.289 3.671 3.960 0.001 0.000 0.261 129 G C 0.079 174.999 174.900 0.034 0.000 0.980 129 G CA 0.112 45.238 45.100 0.043 0.000 0.632 129 G HN 0.695 nan 8.290 nan 0.000 0.533 130 N N -0.066 118.651 118.700 0.029 0.000 2.371 130 N HA 0.410 5.150 4.740 0.001 0.000 0.243 130 N C 0.761 176.274 175.510 0.004 0.000 1.287 130 N CA 0.011 53.069 53.050 0.014 0.000 0.911 130 N CB 0.697 39.189 38.487 0.008 0.000 1.142 130 N HN 0.216 nan 8.380 nan 0.000 0.451 131 V N 1.050 120.962 119.914 -0.005 0.000 2.673 131 V HA 0.074 4.195 4.120 0.001 0.000 0.303 131 V C 0.215 176.280 176.094 -0.048 0.000 1.046 131 V CA -0.051 62.237 62.300 -0.020 0.000 1.126 131 V CB 0.508 32.334 31.823 0.005 0.000 0.934 131 V HN 0.252 nan 8.190 nan 0.000 0.487 132 V N 4.051 123.895 119.914 -0.117 0.000 2.540 132 V HA 0.365 4.485 4.120 0.001 0.000 0.302 132 V C -0.065 175.896 176.094 -0.220 0.000 1.035 132 V CA -0.826 61.359 62.300 -0.192 0.000 0.873 132 V CB 1.923 33.516 31.823 -0.384 0.000 0.992 132 V HN 0.906 nan 8.190 nan 0.000 0.428 133 N N 4.373 122.965 118.700 -0.181 0.000 2.439 133 N HA 0.426 5.167 4.740 0.001 0.000 0.249 133 N C -0.752 174.607 175.510 -0.252 0.000 1.003 133 N CA -0.236 52.686 53.050 -0.214 0.000 0.942 133 N CB 0.585 38.963 38.487 -0.182 0.000 1.115 133 N HN 0.614 nan 8.380 nan 0.000 0.505 134 I N 3.433 123.835 120.570 -0.281 0.000 2.301 134 I HA 0.164 4.334 4.170 0.001 0.000 0.292 134 I C 0.401 176.368 176.117 -0.251 0.000 1.046 134 I CA -0.753 60.395 61.300 -0.253 0.000 1.282 134 I CB 0.646 38.498 38.000 -0.248 0.000 1.409 134 I HN 0.145 nan 8.210 nan 0.000 0.484 135 K N 6.494 126.730 120.400 -0.274 0.000 2.383 135 K HA 0.102 4.422 4.320 0.001 0.000 0.286 135 K C -0.008 176.432 176.600 -0.266 0.000 1.051 135 K CA -0.227 55.877 56.287 -0.304 0.000 0.974 135 K CB 0.715 32.998 32.500 -0.362 0.000 0.968 135 K HN 0.454 nan 8.250 nan 0.000 0.475 136 K N 5.169 125.424 120.400 -0.241 0.000 2.378 136 K HA 0.089 4.410 4.320 0.001 0.000 0.288 136 K C -2.306 174.112 176.600 -0.304 0.000 1.057 136 K CA -1.350 54.790 56.287 -0.245 0.000 0.971 136 K CB 0.340 32.716 32.500 -0.206 0.000 0.975 136 K HN 0.155 nan 8.250 nan 0.000 0.475 137 P HA -0.094 nan 4.420 nan 0.000 0.267 137 P C -0.154 176.831 177.300 -0.524 0.000 1.200 137 P CA -0.005 62.713 63.100 -0.638 0.000 0.772 137 P CB 0.707 31.565 31.700 -1.403 0.000 0.855 138 Q N 2.091 121.712 119.800 -0.298 0.000 2.291 138 Q HA -0.152 4.189 4.340 0.001 0.000 0.206 138 Q C 0.896 176.873 176.000 -0.040 0.000 0.976 138 Q CA 1.621 57.365 55.803 -0.098 0.000 0.875 138 Q CB -0.769 27.994 28.738 0.042 0.000 0.927 138 Q HN 0.570 nan 8.270 nan 0.000 0.450 139 F N -0.871 119.084 119.950 0.009 0.000 2.765 139 F HA 0.415 4.942 4.527 0.000 0.000 0.302 139 F C 0.071 175.868 175.800 -0.004 0.000 1.111 139 F CA -0.984 57.023 58.000 0.011 0.000 1.359 139 F CB 0.099 39.112 39.000 0.021 0.000 1.097 139 F HN -0.047 nan 8.300 nan 0.000 0.577 140 L N 1.924 122.967 121.223 -0.300 0.000 2.307 140 L HA 0.517 4.857 4.340 0.001 0.000 0.284 140 L C 0.371 177.166 176.870 -0.125 0.000 1.023 140 L CA -0.914 53.815 54.840 -0.186 0.000 0.810 140 L CB 1.370 43.232 42.059 -0.328 0.000 1.231 140 L HN 0.240 nan 8.230 nan 0.000 0.423 141 S N 5.337 121.000 115.700 -0.062 0.000 2.585 141 S HA 0.365 4.835 4.470 0.001 0.000 0.273 141 S C -1.710 172.835 174.600 -0.092 0.000 1.339 141 S CA -0.650 57.509 58.200 -0.067 0.000 1.028 141 S CB 0.602 63.780 63.200 -0.036 0.000 0.906 141 S HN 0.664 nan 8.310 nan 0.000 0.528 142 P HA -0.099 nan 4.420 nan 0.000 0.218 142 P C 1.452 178.705 177.300 -0.079 0.000 1.149 142 P CA 1.507 64.538 63.100 -0.116 0.000 0.817 142 P CB -0.360 31.254 31.700 -0.144 0.000 0.785 143 S N -1.390 114.275 115.700 -0.058 0.000 2.522 143 S HA -0.038 4.432 4.470 0.001 0.000 0.227 143 S C 1.747 176.329 174.600 -0.030 0.000 0.986 143 S CA 0.458 58.636 58.200 -0.037 0.000 0.929 143 S CB -0.673 62.510 63.200 -0.027 0.000 0.769 143 S HN 0.070 nan 8.310 nan 0.000 0.529 144 Q N -0.040 119.738 119.800 -0.036 0.000 2.356 144 Q HA 0.335 4.675 4.340 0.001 0.000 0.205 144 Q C 1.489 177.468 176.000 -0.036 0.000 0.901 144 Q CA 0.101 55.888 55.803 -0.025 0.000 0.938 144 Q CB -0.270 28.459 28.738 -0.014 0.000 1.081 144 Q HN 0.548 nan 8.270 nan 0.000 0.517 145 M N 1.970 121.536 119.600 -0.057 0.000 2.260 145 M HA -0.213 4.267 4.480 0.001 0.000 0.261 145 M C 1.856 178.131 176.300 -0.041 0.000 1.066 145 M CA 1.621 56.883 55.300 -0.065 0.000 1.082 145 M CB -0.134 32.417 32.600 -0.082 0.000 1.388 145 M HN 0.166 nan 8.290 nan 0.000 0.419 146 K N -1.374 119.010 120.400 -0.026 0.000 2.209 146 K HA -0.162 4.158 4.320 0.001 0.000 0.204 146 K C 1.363 177.963 176.600 -0.001 0.000 1.048 146 K CA 1.671 57.952 56.287 -0.010 0.000 0.940 146 K CB -0.667 31.836 32.500 0.004 0.000 0.729 146 K HN 0.326 nan 8.250 nan 0.000 0.451 147 N N 1.389 120.088 118.700 -0.001 0.000 2.188 147 N HA -0.078 4.663 4.740 0.001 0.000 0.184 147 N C 1.873 177.389 175.510 0.010 0.000 1.018 147 N CA 1.310 54.364 53.050 0.007 0.000 0.858 147 N CB -0.205 38.287 38.487 0.008 0.000 0.989 147 N HN 0.325 nan 8.380 nan 0.000 0.426 148 I N 0.099 120.678 120.570 0.014 0.000 2.233 148 I HA -0.153 4.017 4.170 0.001 0.000 0.243 148 I C 2.035 178.224 176.117 0.121 0.000 1.093 148 I CA 0.583 61.919 61.300 0.060 0.000 1.380 148 I CB -0.376 37.661 38.000 0.062 0.000 1.067 148 I HN -0.122 nan 8.210 nan 0.000 0.413 149 V N 1.044 120.971 119.914 0.021 0.000 2.282 149 V HA -0.319 3.801 4.120 0.001 0.000 0.249 149 V C 2.419 178.420 176.094 -0.155 0.000 1.057 149 V CA 2.042 64.277 62.300 -0.108 0.000 1.032 149 V CB -0.721 31.003 31.823 -0.165 0.000 0.645 149 V HN 0.432 nan 8.190 nan 0.000 0.447 150 E N -0.253 119.932 120.200 -0.024 0.000 2.097 150 E HA -0.273 4.078 4.350 0.001 0.000 0.196 150 E C 2.340 178.966 176.600 0.043 0.000 1.000 150 E CA 1.572 58.002 56.400 0.050 0.000 0.804 150 E CB -0.146 29.584 29.700 0.050 0.000 0.740 150 E HN 0.582 nan 8.360 nan 0.000 0.454 151 K N -0.214 120.187 120.400 0.002 0.000 2.025 151 K HA -0.126 4.195 4.320 0.001 0.000 0.207 151 K C 1.967 178.505 176.600 -0.103 0.000 1.049 151 K CA 1.200 57.445 56.287 -0.070 0.000 0.933 151 K CB -0.215 32.197 32.500 -0.146 0.000 0.714 151 K HN 0.074 nan 8.250 nan 0.000 0.438 152 F N 0.672 120.573 119.950 -0.081 0.000 2.134 152 F HA -0.195 4.332 4.527 0.001 0.000 0.299 152 F C 2.233 178.032 175.800 -0.001 0.000 1.097 152 F CA 1.542 59.497 58.000 -0.075 0.000 1.264 152 F CB -0.371 38.544 39.000 -0.141 0.000 1.001 152 F HN 0.213 nan 8.300 nan 0.000 0.479 153 H N -1.515 117.653 119.070 0.164 0.000 2.353 153 H HA -0.184 4.373 4.556 0.001 0.000 0.300 153 H C 2.090 177.447 175.328 0.049 0.000 1.090 153 H CA 1.123 57.224 56.048 0.088 0.000 1.327 153 H CB -0.021 29.779 29.762 0.063 0.000 1.383 153 H HN 0.121 nan 8.280 nan 0.000 0.508 154 E N 1.265 121.557 120.200 0.154 0.000 2.110 154 E HA -0.102 4.248 4.350 0.001 0.000 0.193 154 E C 1.888 178.513 176.600 0.042 0.000 0.988 154 E CA 1.091 57.533 56.400 0.070 0.000 0.804 154 E CB -0.111 29.610 29.700 0.035 0.000 0.745 154 E HN 0.431 nan 8.360 nan 0.000 0.458 155 A N -0.754 122.083 122.820 0.028 0.000 2.238 155 A HA 0.409 4.729 4.320 0.001 0.000 0.208 155 A C 1.612 179.229 177.584 0.054 0.000 1.177 155 A CA 0.752 52.794 52.037 0.008 0.000 0.804 155 A CB -0.635 18.327 19.000 -0.064 0.000 0.823 155 A HN 0.514 nan 8.150 nan 0.000 0.482 156 G N -0.827 108.029 108.800 0.093 0.000 2.132 156 G HA2 -0.222 3.738 3.960 0.001 0.000 0.234 156 G HA3 -0.222 3.738 3.960 0.001 0.000 0.234 156 G C -0.166 174.807 174.900 0.121 0.000 0.989 156 G CA 0.165 45.321 45.100 0.093 0.000 0.676 156 G HN 0.602 nan 8.290 nan 0.000 0.522 157 N N 0.131 118.941 118.700 0.183 0.000 2.399 157 N HA 0.579 5.319 4.740 0.001 0.000 0.280 157 N C 0.870 176.515 175.510 0.225 0.000 1.008 157 N CA 0.309 53.468 53.050 0.181 0.000 0.894 157 N CB 1.316 39.926 38.487 0.204 0.000 1.273 157 N HN 0.338 nan 8.380 nan 0.000 0.486 158 G N 2.162 111.074 108.800 0.186 0.000 3.453 158 G HA2 0.076 4.036 3.960 0.001 0.000 0.263 158 G HA3 0.076 4.036 3.960 0.001 0.000 0.263 158 G C 0.030 174.990 174.900 0.101 0.000 1.060 158 G CA -0.193 45.051 45.100 0.240 0.000 0.793 158 G HN 0.423 nan 8.290 nan 0.000 0.532 159 K N 1.549 121.968 120.400 0.032 0.000 2.333 159 K HA 0.407 4.727 4.320 0.001 0.000 0.241 159 K C -0.762 175.789 176.600 -0.082 0.000 1.193 159 K CA -0.002 56.280 56.287 -0.008 0.000 1.142 159 K CB 0.428 32.929 32.500 0.002 0.000 1.731 159 K HN 0.179 nan 8.250 nan 0.000 0.344 160 L N 2.858 124.017 121.223 -0.107 0.000 2.365 160 L HA 0.579 4.920 4.340 0.001 0.000 0.273 160 L C -0.277 176.505 176.870 -0.148 0.000 1.000 160 L CA -1.052 53.658 54.840 -0.217 0.000 0.819 160 L CB 1.636 43.505 42.059 -0.316 0.000 1.284 160 L HN 0.236 nan 8.230 nan 0.000 0.418 161 I N 3.550 124.016 120.570 -0.173 0.000 2.441 161 I HA 0.396 4.566 4.170 0.001 0.000 0.295 161 I C -0.512 175.500 176.117 -0.176 0.000 0.994 161 I CA -0.560 60.658 61.300 -0.136 0.000 1.144 161 I CB 1.875 39.793 38.000 -0.136 0.000 1.314 161 I HN 0.345 nan 8.210 nan 0.000 0.445 162 L N 5.725 126.873 121.223 -0.126 0.000 2.265 162 L HA 0.419 4.759 4.340 0.001 0.000 0.289 162 L C -0.570 176.237 176.870 -0.105 0.000 1.033 162 L CA -0.435 54.332 54.840 -0.121 0.000 0.814 162 L CB 1.451 43.464 42.059 -0.077 0.000 1.203 162 L HN 0.639 nan 8.230 nan 0.000 0.423 163 C N 3.731 122.938 119.300 -0.155 0.000 2.291 163 C HA 0.348 4.809 4.460 0.001 0.000 0.322 163 C C 0.393 175.320 174.990 -0.106 0.000 1.205 163 C CA -0.628 58.294 59.018 -0.158 0.000 1.495 163 C CB 0.460 28.000 27.740 -0.333 0.000 2.127 163 C HN 0.843 nan 8.230 nan 0.000 0.452 164 E N 3.530 123.757 120.200 0.045 0.000 2.415 164 E HA 0.250 4.600 4.350 0.001 0.000 0.263 164 E C 0.686 177.367 176.600 0.135 0.000 0.995 164 E CA 0.512 56.951 56.400 0.064 0.000 0.915 164 E CB 0.485 30.261 29.700 0.127 0.000 0.951 164 E HN 0.750 nan 8.360 nan 0.000 0.449 165 R N 2.758 123.280 120.500 0.036 0.000 2.592 165 R HA 0.455 4.796 4.340 0.001 0.000 0.439 165 R C 0.150 176.497 176.300 0.078 0.000 0.995 165 R CA -0.130 56.009 56.100 0.064 0.000 1.141 165 R CB 0.017 30.293 30.300 -0.040 0.000 1.495 165 R HN 0.677 nan 8.270 nan 0.000 0.579 166 G N -0.212 108.623 108.800 0.059 0.000 2.662 166 G HA2 0.000 3.961 3.960 0.001 0.000 0.686 166 G HA3 0.000 3.961 3.960 0.001 0.000 0.686 166 G C -0.938 173.948 174.900 -0.024 0.000 1.271 166 G CA -0.449 44.667 45.100 0.028 0.000 0.816 166 G HN 0.213 nan 8.290 nan 0.000 0.608 167 S N -0.679 115.010 115.700 -0.019 0.000 2.526 167 S HA 0.722 5.192 4.470 0.001 0.000 0.293 167 S C 0.369 175.012 174.600 0.072 0.000 1.092 167 S CA 0.173 58.369 58.200 -0.007 0.000 0.980 167 S CB 1.808 64.980 63.200 -0.046 0.000 1.048 167 S HN 1.585 nan 8.310 nan 0.000 0.483 168 S N 1.786 117.550 115.700 0.106 0.000 2.563 168 S HA 0.243 4.713 4.470 0.001 0.000 0.294 168 S C -0.937 173.798 174.600 0.225 0.000 1.279 168 S CA 0.137 58.431 58.200 0.156 0.000 1.069 168 S CB -0.338 62.953 63.200 0.150 0.000 0.828 168 S HN 0.496 nan 8.310 nan 0.000 0.497 169 F N 6.022 125.983 119.950 0.019 0.000 2.810 169 F HA 0.543 5.071 4.527 0.000 0.000 0.373 169 F C 0.618 176.407 175.800 -0.019 0.000 1.174 169 F CA 0.359 58.356 58.000 -0.004 0.000 1.141 169 F CB 0.292 39.295 39.000 0.005 0.000 1.420 169 F HN 0.960 nan 8.300 nan 0.000 0.518 170 G N 3.261 111.876 108.800 -0.308 0.000 2.564 170 G HA2 -0.321 3.639 3.960 0.001 0.000 0.273 170 G HA3 -0.321 3.639 3.960 0.001 0.000 0.273 170 G C -1.012 173.761 174.900 -0.211 0.000 1.242 170 G CA 0.019 44.889 45.100 -0.385 0.000 0.951 170 G HN 0.528 nan 8.290 nan 0.000 0.564 171 Y N 2.056 122.323 120.300 -0.054 0.000 2.310 171 Y HA 0.442 4.992 4.550 0.001 0.000 0.326 171 Y C 1.205 177.114 175.900 0.016 0.000 1.151 171 Y CA -0.165 57.929 58.100 -0.010 0.000 1.195 171 Y CB 0.982 39.433 38.460 -0.014 0.000 1.210 171 Y HN 0.614 nan 8.280 nan 0.000 0.483 172 D N 0.740 121.275 120.400 0.225 0.000 2.882 172 D HA -0.262 4.379 4.640 0.001 0.000 0.229 172 D C -0.681 175.700 176.300 0.136 0.000 1.167 172 D CA 0.932 55.020 54.000 0.146 0.000 0.759 172 D CB -1.021 39.846 40.800 0.112 0.000 1.088 172 D HN 0.545 nan 8.370 nan 0.000 0.425 173 N N -0.492 118.300 118.700 0.154 0.000 2.396 173 N HA 0.654 5.394 4.740 0.001 0.000 0.275 173 N C -1.437 174.196 175.510 0.205 0.000 1.218 173 N CA -0.548 52.606 53.050 0.174 0.000 0.812 173 N CB 1.524 40.128 38.487 0.195 0.000 1.592 173 N HN 0.002 nan 8.380 nan 0.000 0.480 174 L N 0.954 122.287 121.223 0.183 0.000 2.354 174 L HA 0.748 5.088 4.340 0.001 0.000 0.264 174 L C -0.803 176.117 176.870 0.082 0.000 1.008 174 L CA -1.125 53.804 54.840 0.148 0.000 0.819 174 L CB 2.199 44.324 42.059 0.110 0.000 1.339 174 L HN 0.183 nan 8.230 nan 0.000 0.420 175 V N 1.885 121.791 119.914 -0.013 0.000 2.789 175 V HA 0.405 4.525 4.120 0.001 0.000 0.311 175 V C -0.407 175.618 176.094 -0.115 0.000 1.073 175 V CA -0.720 61.483 62.300 -0.161 0.000 0.921 175 V CB 2.657 34.167 31.823 -0.522 0.000 1.009 175 V HN 0.396 nan 8.190 nan 0.000 0.426 176 V N 2.797 122.657 119.914 -0.089 0.000 2.348 176 V HA 0.271 4.391 4.120 0.001 0.000 0.270 176 V C -0.039 175.940 176.094 -0.192 0.000 1.037 176 V CA -0.396 61.835 62.300 -0.115 0.000 0.872 176 V CB 1.316 33.129 31.823 -0.016 0.000 1.002 176 V HN 0.895 nan 8.190 nan 0.000 0.464 177 D N 5.542 125.789 120.400 -0.254 0.000 2.352 177 D HA 0.150 4.791 4.640 0.001 0.000 0.245 177 D C 1.050 177.162 176.300 -0.314 0.000 1.224 177 D CA -0.269 53.583 54.000 -0.246 0.000 0.879 177 D CB 1.091 41.760 40.800 -0.217 0.000 1.057 177 D HN 0.327 nan 8.370 nan 0.000 0.491 178 M N 3.384 122.883 119.600 -0.169 0.000 2.374 178 M HA -0.093 4.387 4.480 0.001 0.000 0.264 178 M C 1.617 177.917 176.300 0.001 0.000 1.067 178 M CA 0.741 56.024 55.300 -0.029 0.000 1.103 178 M CB -0.307 32.308 32.600 0.024 0.000 1.402 178 M HN 0.522 nan 8.290 nan 0.000 0.444 179 L N -1.067 120.107 121.223 -0.082 0.000 2.395 179 L HA -0.013 4.328 4.340 0.001 0.000 0.218 179 L C 2.474 179.277 176.870 -0.111 0.000 1.130 179 L CA 0.531 55.334 54.840 -0.062 0.000 0.826 179 L CB -1.017 41.006 42.059 -0.060 0.000 0.941 179 L HN 0.328 nan 8.230 nan 0.000 0.451 180 G N 0.001 108.646 108.800 -0.259 0.000 2.422 180 G HA2 -0.222 3.739 3.960 0.001 0.000 0.218 180 G HA3 -0.222 3.739 3.960 0.001 0.000 0.218 180 G C 1.379 176.116 174.900 -0.271 0.000 1.140 180 G CA 0.264 45.180 45.100 -0.307 0.000 0.775 180 G HN 0.225 nan 8.290 nan 0.000 0.545 181 F N 1.417 121.295 119.950 -0.120 0.000 2.065 181 F HA -0.061 4.466 4.527 0.000 0.000 0.298 181 F C 2.961 178.716 175.800 -0.074 0.000 1.112 181 F CA 1.012 58.948 58.000 -0.107 0.000 1.212 181 F CB -0.527 38.395 39.000 -0.130 0.000 0.975 181 F HN 0.196 nan 8.300 nan 0.000 0.476 182 G N -0.210 108.665 108.800 0.124 0.000 2.422 182 G HA2 -0.175 3.786 3.960 0.001 0.000 0.218 182 G HA3 -0.175 3.786 3.960 0.001 0.000 0.218 182 G C 1.723 176.634 174.900 0.018 0.000 1.146 182 G CA 1.018 46.151 45.100 0.055 0.000 0.769 182 G HN 0.245 nan 8.290 nan 0.000 0.547 183 V N 1.019 120.927 119.914 -0.010 0.000 2.343 183 V HA -0.214 3.906 4.120 0.001 0.000 0.247 183 V C 2.904 178.986 176.094 -0.021 0.000 1.051 183 V CA 2.063 64.348 62.300 -0.026 0.000 1.036 183 V CB -0.369 31.422 31.823 -0.053 0.000 0.654 183 V HN 0.380 nan 8.190 nan 0.000 0.451 184 M N -0.854 118.732 119.600 -0.024 0.000 2.132 184 M HA -0.186 4.294 4.480 0.001 0.000 0.263 184 M C 2.294 178.596 176.300 0.005 0.000 1.065 184 M CA 1.809 57.097 55.300 -0.019 0.000 1.122 184 M CB -0.463 32.121 32.600 -0.026 0.000 1.365 184 M HN 0.246 nan 8.290 nan 0.000 0.411 185 K N 0.171 120.585 120.400 0.024 0.000 2.032 185 K HA -0.202 4.118 4.320 0.001 0.000 0.209 185 K C 1.999 178.609 176.600 0.017 0.000 1.048 185 K CA 1.537 57.839 56.287 0.025 0.000 0.927 185 K CB -0.229 32.289 32.500 0.032 0.000 0.712 185 K HN 0.441 nan 8.250 nan 0.000 0.441 186 Q N -0.269 119.538 119.800 0.012 0.000 2.119 186 Q HA -0.116 4.225 4.340 0.001 0.000 0.201 186 Q C 2.047 178.052 176.000 0.009 0.000 0.972 186 Q CA 1.898 57.706 55.803 0.009 0.000 0.847 186 Q CB -0.002 28.739 28.738 0.004 0.000 0.903 186 Q HN 0.483 nan 8.270 nan 0.000 0.433 187 T N -3.835 110.722 114.554 0.005 0.000 3.044 187 T HA 0.078 4.428 4.350 0.001 0.000 0.250 187 T C 1.309 176.018 174.700 0.015 0.000 1.081 187 T CA -0.003 62.101 62.100 0.007 0.000 1.040 187 T CB 0.109 68.975 68.868 -0.003 0.000 0.962 187 T HN 0.157 nan 8.240 nan 0.000 0.506 188 C N 2.012 121.322 119.300 0.016 0.000 2.638 188 C HA 0.754 5.214 4.460 0.001 0.000 0.282 188 C C 1.801 176.819 174.990 0.048 0.000 1.473 188 C CA -0.770 58.264 59.018 0.027 0.000 1.781 188 C CB -1.106 26.633 27.740 -0.002 0.000 2.780 188 C HN 0.844 nan 8.230 nan 0.000 0.531 189 G N 2.668 111.495 108.800 0.046 0.000 2.221 189 G HA2 -0.347 3.614 3.960 0.001 0.000 0.265 189 G HA3 -0.347 3.614 3.960 0.001 0.000 0.265 189 G C 0.372 175.294 174.900 0.037 0.000 1.041 189 G CA 0.766 45.895 45.100 0.047 0.000 0.807 189 G HN 0.766 nan 8.290 nan 0.000 0.502 190 N N -2.009 116.709 118.700 0.029 0.000 2.721 190 N HA -0.187 4.553 4.740 0.001 0.000 0.249 190 N C 0.636 176.163 175.510 0.027 0.000 1.072 190 N CA 1.289 54.355 53.050 0.025 0.000 0.710 190 N CB -1.248 37.252 38.487 0.022 0.000 0.993 190 N HN 0.863 nan 8.380 nan 0.000 0.547 191 L N -0.283 120.956 121.223 0.026 0.000 2.483 191 L HA 0.197 4.537 4.340 0.001 0.000 0.275 191 L C -1.375 175.505 176.870 0.016 0.000 1.220 191 L CA -1.368 53.483 54.840 0.018 0.000 0.833 191 L CB -0.010 42.048 42.059 -0.001 0.000 1.102 191 L HN 0.104 nan 8.230 nan 0.000 0.490 192 P HA 0.016 nan 4.420 nan 0.000 0.263 192 P C -0.934 176.377 177.300 0.018 0.000 1.195 192 P CA 0.079 63.199 63.100 0.033 0.000 0.762 192 P CB 0.492 32.223 31.700 0.052 0.000 0.799 193 V N 5.554 125.491 119.914 0.039 0.000 2.417 193 V HA 0.490 4.611 4.120 0.001 0.000 0.291 193 V C 0.584 176.719 176.094 0.069 0.000 1.024 193 V CA -0.521 61.814 62.300 0.057 0.000 0.861 193 V CB 1.133 33.024 31.823 0.113 0.000 0.985 193 V HN 0.437 nan 8.190 nan 0.000 0.436 194 I N 1.035 121.644 120.570 0.064 0.000 3.067 194 I HA 0.735 4.905 4.170 0.001 0.000 0.312 194 I C -1.556 174.705 176.117 0.240 0.000 1.073 194 I CA -0.844 60.519 61.300 0.104 0.000 1.016 194 I CB 2.470 40.447 38.000 -0.038 0.000 1.227 194 I HN 0.449 nan 8.210 nan 0.000 0.456 195 F N 3.175 123.177 119.950 0.086 0.000 2.496 195 F HA 0.414 4.941 4.527 0.000 0.000 0.341 195 F C -0.666 175.226 175.800 0.154 0.000 1.134 195 F CA -1.404 56.684 58.000 0.147 0.000 0.968 195 F CB 0.961 40.032 39.000 0.119 0.000 1.205 195 F HN 0.551 nan 8.300 nan 0.000 0.436 196 D N 5.540 125.962 120.400 0.036 0.000 2.435 196 D HA 0.049 4.689 4.640 0.001 0.000 0.230 196 D C 0.920 176.982 176.300 -0.398 0.000 1.215 196 D CA 0.289 54.226 54.000 -0.105 0.000 0.947 196 D CB 0.993 41.642 40.800 -0.252 0.000 1.048 196 D HN 0.452 nan 8.370 nan 0.000 0.512 197 V N 3.726 123.256 119.914 -0.639 0.000 2.548 197 V HA -0.168 3.953 4.120 0.001 0.000 0.249 197 V C 1.876 177.812 176.094 -0.263 0.000 1.055 197 V CA 2.037 63.908 62.300 -0.716 0.000 1.065 197 V CB -0.252 31.228 31.823 -0.572 0.000 0.681 197 V HN 0.598 nan 8.190 nan 0.000 0.462 198 T N -0.246 114.187 114.554 -0.201 0.000 2.708 198 T HA -0.214 4.137 4.350 0.001 0.000 0.266 198 T C 1.568 176.120 174.700 -0.247 0.000 1.037 198 T CA 2.413 64.372 62.100 -0.236 0.000 1.146 198 T CB -0.411 68.258 68.868 -0.331 0.000 0.865 198 T HN 0.773 nan 8.240 nan 0.000 0.435 199 H N 0.218 119.300 119.070 0.019 0.000 2.512 199 H HA 0.215 4.771 4.556 0.001 0.000 0.279 199 H C 2.507 177.852 175.328 0.028 0.000 0.999 199 H CA 0.713 56.775 56.048 0.024 0.000 1.283 199 H CB 0.066 29.830 29.762 0.003 0.000 1.421 199 H HN 0.181 nan 8.280 nan 0.000 0.554 200 S N 0.342 116.098 115.700 0.094 0.000 2.442 200 S HA -0.076 4.394 4.470 0.001 0.000 0.236 200 S C 1.780 176.442 174.600 0.104 0.000 1.007 200 S CA 0.771 59.045 58.200 0.122 0.000 0.965 200 S CB -0.042 63.278 63.200 0.200 0.000 0.773 200 S HN 0.348 nan 8.310 nan 0.000 0.504 201 L N 0.802 122.066 121.223 0.068 0.000 2.509 201 L HA 0.102 4.442 4.340 0.001 0.000 0.222 201 L C 0.763 177.679 176.870 0.078 0.000 1.123 201 L CA 0.213 55.094 54.840 0.067 0.000 0.856 201 L CB -0.220 41.863 42.059 0.040 0.000 0.985 201 L HN 0.245 nan 8.230 nan 0.000 0.456 202 Q N 0.267 120.122 119.800 0.092 0.000 2.315 202 Q HA 0.125 4.465 4.340 0.001 0.000 0.289 202 Q C 0.166 176.227 176.000 0.102 0.000 1.044 202 Q CA 0.765 56.629 55.803 0.102 0.000 0.920 202 Q CB 0.898 29.713 28.738 0.129 0.000 1.214 202 Q HN 0.058 nan 8.270 nan 0.000 0.392 217 Q N 0.136 119.979 119.800 0.071 0.000 2.230 217 Q HA 0.006 4.347 4.340 0.001 0.000 0.202 217 Q C 2.231 178.290 176.000 0.099 0.000 0.963 217 Q CA 1.178 57.025 55.803 0.073 0.000 0.866 217 Q CB -0.119 28.657 28.738 0.065 0.000 0.931 217 Q HN 0.748 nan 8.270 nan 0.000 0.452 218 A N 1.094 123.988 122.820 0.124 0.000 1.902 218 A HA -0.180 4.140 4.320 0.001 0.000 0.217 218 A C 2.062 179.817 177.584 0.284 0.000 1.181 218 A CA 1.099 53.242 52.037 0.177 0.000 0.623 218 A CB -0.507 18.578 19.000 0.142 0.000 0.818 218 A HN 0.321 nan 8.150 nan 0.000 0.443 219 L N -0.046 121.332 121.223 0.258 0.000 2.027 219 L HA -0.125 4.215 4.340 0.001 0.000 0.206 219 L C 1.675 178.516 176.870 -0.048 0.000 1.074 219 L CA 2.417 57.250 54.840 -0.012 0.000 0.745 219 L CB -0.645 41.345 42.059 -0.115 0.000 0.898 219 L HN 0.309 nan 8.230 nan 0.000 0.433 220 D N -0.656 119.751 120.400 0.012 0.000 2.117 220 D HA -0.191 4.450 4.640 0.001 0.000 0.197 220 D C 2.169 178.501 176.300 0.054 0.000 0.987 220 D CA 1.405 55.412 54.000 0.011 0.000 0.829 220 D CB -0.182 40.631 40.800 0.022 0.000 0.961 220 D HN 0.283 nan 8.370 nan 0.000 0.460 221 L N 0.753 122.043 121.223 0.111 0.000 2.056 221 L HA -0.026 4.314 4.340 0.001 0.000 0.207 221 L C 2.131 179.192 176.870 0.319 0.000 1.078 221 L CA 1.570 56.532 54.840 0.203 0.000 0.749 221 L CB -0.740 41.455 42.059 0.226 0.000 0.901 221 L HN -0.037 nan 8.230 nan 0.000 0.433 222 A N -0.565 122.391 122.820 0.227 0.000 1.877 222 A HA -0.183 4.138 4.320 0.001 0.000 0.216 222 A C 2.258 179.896 177.584 0.090 0.000 1.186 222 A CA 2.007 54.169 52.037 0.209 0.000 0.620 222 A CB -0.907 18.186 19.000 0.155 0.000 0.822 222 A HN 0.472 nan 8.150 nan 0.000 0.443 223 L N -0.772 120.433 121.223 -0.030 0.000 2.046 223 L HA -0.219 4.121 4.340 0.001 0.000 0.208 223 L C 3.135 179.974 176.870 -0.051 0.000 1.077 223 L CA 1.125 55.912 54.840 -0.089 0.000 0.747 223 L CB -0.618 41.373 42.059 -0.114 0.000 0.896 223 L HN 0.449 nan 8.230 nan 0.000 0.432 224 A N 0.348 123.167 122.820 -0.002 0.000 1.883 224 A HA -0.170 4.151 4.320 0.001 0.000 0.217 224 A C 2.407 179.953 177.584 -0.063 0.000 1.186 224 A CA 1.961 53.990 52.037 -0.013 0.000 0.624 224 A CB -1.373 17.641 19.000 0.023 0.000 0.822 224 A HN 0.455 nan 8.150 nan 0.000 0.444 225 G N -1.062 107.704 108.800 -0.057 0.000 2.421 225 G HA2 -0.176 3.784 3.960 0.001 0.000 0.216 225 G HA3 -0.176 3.784 3.960 0.001 0.000 0.216 225 G C 1.436 176.089 174.900 -0.412 0.000 1.171 225 G CA 1.261 46.145 45.100 -0.360 0.000 0.775 225 G HN 0.348 nan 8.290 nan 0.000 0.543 226 M N 1.294 120.780 119.600 -0.190 0.000 2.374 226 M HA 0.151 4.631 4.480 0.001 0.000 0.264 226 M C 2.860 179.045 176.300 -0.192 0.000 1.067 226 M CA 0.652 55.824 55.300 -0.213 0.000 1.103 226 M CB -1.159 31.310 32.600 -0.218 0.000 1.402 226 M HN 0.306 nan 8.290 nan 0.000 0.444 227 A N 0.431 123.156 122.820 -0.159 0.000 2.070 227 A HA -0.114 4.206 4.320 0.001 0.000 0.220 227 A C 2.155 179.667 177.584 -0.120 0.000 1.159 227 A CA 1.998 53.964 52.037 -0.118 0.000 0.656 227 A CB -1.057 17.891 19.000 -0.086 0.000 0.800 227 A HN 0.607 nan 8.150 nan 0.000 0.453 228 T N -3.969 110.477 114.554 -0.181 0.000 3.129 228 T HA 0.216 4.566 4.350 0.001 0.000 0.251 228 T C 0.554 175.162 174.700 -0.153 0.000 1.117 228 T CA 0.415 62.421 62.100 -0.156 0.000 1.034 228 T CB -0.362 68.407 68.868 -0.166 0.000 0.968 228 T HN 0.538 nan 8.240 nan 0.000 0.526 229 R N 0.181 120.586 120.500 -0.158 0.000 2.239 229 R HA -0.079 4.261 4.340 0.001 0.000 0.360 229 R C -1.539 174.700 176.300 -0.103 0.000 1.049 229 R CA 0.010 56.053 56.100 -0.096 0.000 0.712 229 R CB -1.729 28.539 30.300 -0.052 0.000 2.257 229 R HN 0.558 nan 8.270 nan 0.000 0.472 230 L N 2.191 123.353 121.223 -0.101 0.000 2.354 230 L HA 0.613 4.953 4.340 0.001 0.000 0.264 230 L C 1.460 178.361 176.870 0.051 0.000 1.008 230 L CA -0.330 54.465 54.840 -0.075 0.000 0.819 230 L CB 1.756 43.703 42.059 -0.186 0.000 1.339 230 L HN 0.535 nan 8.230 nan 0.000 0.420 231 A N 1.450 124.321 122.820 0.085 0.000 2.015 231 A HA 0.366 4.686 4.320 0.001 0.000 0.219 231 A C 0.875 178.617 177.584 0.264 0.000 1.163 231 A CA 1.411 53.538 52.037 0.149 0.000 0.646 231 A CB -0.274 18.803 19.000 0.130 0.000 0.806 231 A HN 0.898 nan 8.150 nan 0.000 0.448 232 G N -2.532 106.449 108.800 0.301 0.000 2.523 232 G HA2 0.485 4.445 3.960 0.001 0.000 0.291 232 G HA3 0.485 4.445 3.960 0.001 0.000 0.291 232 G C -1.945 173.217 174.900 0.436 0.000 1.450 232 G CA -0.392 44.997 45.100 0.482 0.000 0.790 232 G HN 0.616 nan 8.290 nan 0.000 0.496 233 L N 0.162 121.731 121.223 0.577 0.000 2.365 233 L HA 0.886 5.226 4.340 0.001 0.000 0.273 233 L C -1.515 175.641 176.870 0.477 0.000 1.000 233 L CA -1.074 54.027 54.840 0.436 0.000 0.819 233 L CB 1.711 43.987 42.059 0.362 0.000 1.284 233 L HN 0.556 nan 8.230 nan 0.000 0.418 234 F N 7.094 127.133 119.950 0.148 0.000 2.449 234 F HA 0.724 5.251 4.527 0.001 0.000 0.342 234 F C -1.325 174.480 175.800 0.009 0.000 1.127 234 F CA -0.734 57.325 58.000 0.098 0.000 0.975 234 F CB 1.188 40.168 39.000 -0.034 0.000 1.146 234 F HN 0.483 nan 8.300 nan 0.000 0.444 235 L N 2.472 123.639 121.223 -0.093 0.000 2.568 235 L HA 0.677 5.018 4.340 0.001 0.000 0.257 235 L C -1.744 175.024 176.870 -0.170 0.000 1.024 235 L CA -0.977 53.812 54.840 -0.085 0.000 0.854 235 L CB 2.053 44.066 42.059 -0.077 0.000 1.460 235 L HN 0.512 nan 8.230 nan 0.000 0.409 236 E N 0.292 120.420 120.200 -0.120 0.000 2.256 236 E HA 0.804 5.155 4.350 0.001 0.000 0.267 236 E C -1.166 175.414 176.600 -0.032 0.000 0.892 236 E CA -0.926 55.435 56.400 -0.064 0.000 0.775 236 E CB 2.205 31.872 29.700 -0.056 0.000 1.207 236 E HN 0.722 nan 8.360 nan 0.000 0.420 237 S N 0.623 116.353 115.700 0.051 0.000 2.677 237 S HA 0.427 4.897 4.470 0.001 0.000 0.304 237 S C -0.783 173.842 174.600 0.042 0.000 1.108 237 S CA -0.936 57.248 58.200 -0.027 0.000 0.944 237 S CB 1.107 64.280 63.200 -0.046 0.000 1.127 237 S HN 0.577 nan 8.310 nan 0.000 0.511 252 L N 2.461 123.597 121.223 -0.144 0.000 2.380 252 L HA 0.542 4.883 4.340 0.001 0.000 0.273 252 L C -2.200 174.388 176.870 -0.471 0.000 1.138 252 L CA -1.309 53.368 54.840 -0.272 0.000 0.832 252 L CB 0.393 42.196 42.059 -0.427 0.000 1.124 252 L HN 0.444 nan 8.230 nan 0.000 0.454 253 P HA -0.052 nan 4.420 nan 0.000 0.263 253 P C 0.462 177.503 177.300 -0.431 0.000 1.195 253 P CA -0.021 62.706 63.100 -0.622 0.000 0.762 253 P CB 0.539 32.104 31.700 -0.226 0.000 0.799 254 L N 5.333 126.343 121.223 -0.355 0.000 2.081 254 L HA -0.222 4.118 4.340 0.001 0.000 0.212 254 L C 2.210 178.977 176.870 -0.172 0.000 1.080 254 L CA 2.174 56.870 54.840 -0.240 0.000 0.754 254 L CB -1.348 40.599 42.059 -0.187 0.000 0.893 254 L HN 0.564 nan 8.230 nan 0.000 0.433 255 H N -2.298 116.662 119.070 -0.182 0.000 2.521 255 H HA -0.042 4.514 4.556 0.001 0.000 0.286 255 H C 1.666 176.976 175.328 -0.031 0.000 1.034 255 H CA 1.386 57.369 56.048 -0.108 0.000 1.278 255 H CB -0.522 29.178 29.762 -0.104 0.000 1.386 255 H HN 0.416 nan 8.280 nan 0.000 0.567 256 L N 0.121 120.952 121.223 -0.653 0.000 2.591 256 L HA 0.047 4.387 4.340 0.001 0.000 0.228 256 L C 1.865 178.642 176.870 -0.155 0.000 1.133 256 L CA -0.027 54.563 54.840 -0.417 0.000 0.880 256 L CB -0.098 41.714 42.059 -0.413 0.000 1.033 256 L HN 0.296 nan 8.230 nan 0.000 0.450 257 L N 0.492 121.620 121.223 -0.159 0.000 2.042 257 L HA -0.237 4.103 4.340 0.001 0.000 0.210 257 L C 2.425 179.276 176.870 -0.033 0.000 1.076 257 L CA 1.911 56.666 54.840 -0.141 0.000 0.749 257 L CB -0.290 41.598 42.059 -0.285 0.000 0.893 257 L HN 0.281 nan 8.230 nan 0.000 0.432 258 E N -0.979 119.196 120.200 -0.042 0.000 2.047 258 E HA -0.237 4.113 4.350 0.001 0.000 0.191 258 E C 1.763 178.376 176.600 0.022 0.000 0.987 258 E CA 1.429 57.811 56.400 -0.030 0.000 0.799 258 E CB -0.061 29.619 29.700 -0.034 0.000 0.752 258 E HN 0.541 nan 8.360 nan 0.000 0.449 259 D N -0.193 120.224 120.400 0.029 0.000 2.117 259 D HA -0.156 4.484 4.640 0.001 0.000 0.197 259 D C 1.716 178.047 176.300 0.052 0.000 0.987 259 D CA 0.736 54.754 54.000 0.030 0.000 0.829 259 D CB -0.282 40.530 40.800 0.020 0.000 0.961 259 D HN 0.198 nan 8.370 nan 0.000 0.460 260 F N 1.408 121.320 119.950 -0.063 0.000 2.069 260 F HA -0.166 4.361 4.527 0.001 0.000 0.298 260 F C 2.269 178.053 175.800 -0.027 0.000 1.113 260 F CA 1.241 59.210 58.000 -0.052 0.000 1.214 260 F CB -0.185 38.773 39.000 -0.069 0.000 0.978 260 F HN -0.128 nan 8.300 nan 0.000 0.474 261 L N -0.217 121.160 121.223 0.257 0.000 2.093 261 L HA -0.203 4.137 4.340 0.001 0.000 0.208 261 L C 2.418 179.339 176.870 0.085 0.000 1.085 261 L CA 0.999 55.962 54.840 0.204 0.000 0.755 261 L CB -0.663 41.521 42.059 0.208 0.000 0.904 261 L HN 0.211 nan 8.230 nan 0.000 0.435 262 I N -0.446 120.146 120.570 0.036 0.000 2.151 262 I HA -0.340 3.830 4.170 0.001 0.000 0.243 262 I C 2.805 178.902 176.117 -0.032 0.000 1.080 262 I CA 1.161 62.466 61.300 0.008 0.000 1.339 262 I CB -0.307 37.690 38.000 -0.004 0.000 1.039 262 I HN 0.288 nan 8.210 nan 0.000 0.409 263 R N 0.578 121.021 120.500 -0.095 0.000 2.070 263 R HA -0.126 4.214 4.340 0.001 0.000 0.233 263 R C 2.162 178.357 176.300 -0.176 0.000 1.137 263 R CA 1.441 57.450 56.100 -0.152 0.000 0.945 263 R CB -1.106 29.051 30.300 -0.239 0.000 0.845 263 R HN 0.319 nan 8.270 nan 0.000 0.430 264 I N 1.423 121.849 120.570 -0.240 0.000 2.163 264 I HA -0.258 3.913 4.170 0.001 0.000 0.243 264 I C 2.370 178.359 176.117 -0.213 0.000 1.085 264 I CA 1.302 62.419 61.300 -0.305 0.000 1.347 264 I CB -1.053 36.716 38.000 -0.385 0.000 1.044 264 I HN 0.229 nan 8.210 nan 0.000 0.408 265 K N 0.968 121.381 120.400 0.021 0.000 2.057 265 K HA -0.156 4.164 4.320 0.001 0.000 0.207 265 K C 2.245 178.876 176.600 0.053 0.000 1.049 265 K CA 1.497 57.887 56.287 0.171 0.000 0.931 265 K CB -0.012 32.614 32.500 0.210 0.000 0.714 265 K HN 0.260 nan 8.250 nan 0.000 0.440 266 A N 1.723 124.542 122.820 -0.002 0.000 1.873 266 A HA -0.217 4.103 4.320 0.001 0.000 0.218 266 A C 2.146 179.709 177.584 -0.034 0.000 1.193 266 A CA 1.779 53.805 52.037 -0.018 0.000 0.629 266 A CB -0.763 18.215 19.000 -0.036 0.000 0.826 266 A HN 0.473 nan 8.150 nan 0.000 0.447 267 L N -0.692 120.488 121.223 -0.072 0.000 2.027 267 L HA -0.171 4.169 4.340 0.001 0.000 0.206 267 L C 2.247 179.074 176.870 -0.071 0.000 1.074 267 L CA 2.517 57.307 54.840 -0.083 0.000 0.745 267 L CB -0.404 41.582 42.059 -0.122 0.000 0.898 267 L HN 0.514 nan 8.230 nan 0.000 0.433 268 D N -0.243 120.107 120.400 -0.084 0.000 2.104 268 D HA -0.250 4.391 4.640 0.001 0.000 0.194 268 D C 1.715 178.033 176.300 0.029 0.000 0.994 268 D CA 1.650 55.630 54.000 -0.033 0.000 0.830 268 D CB 0.028 40.835 40.800 0.013 0.000 0.959 268 D HN 0.373 nan 8.370 nan 0.000 0.452 269 D N 0.238 120.666 120.400 0.046 0.000 2.104 269 D HA -0.159 4.481 4.640 0.001 0.000 0.194 269 D C 2.091 178.400 176.300 0.015 0.000 0.994 269 D CA 0.384 54.408 54.000 0.040 0.000 0.830 269 D CB -0.438 40.385 40.800 0.038 0.000 0.959 269 D HN 0.237 nan 8.370 nan 0.000 0.452 270 L N 0.888 122.110 121.223 -0.001 0.000 1.970 270 L HA -0.165 4.175 4.340 0.001 0.000 0.212 270 L C 2.126 178.989 176.870 -0.012 0.000 1.071 270 L CA 1.469 56.303 54.840 -0.010 0.000 0.751 270 L CB -0.592 41.455 42.059 -0.020 0.000 0.889 270 L HN -0.007 nan 8.230 nan 0.000 0.432 271 I N 0.389 120.947 120.570 -0.019 0.000 2.179 271 I HA -0.266 3.904 4.170 0.001 0.000 0.242 271 I C 2.499 178.611 176.117 -0.009 0.000 1.088 271 I CA 1.165 62.452 61.300 -0.022 0.000 1.357 271 I CB -1.119 36.858 38.000 -0.039 0.000 1.051 271 I HN 0.299 nan 8.210 nan 0.000 0.409 272 K N 0.906 121.308 120.400 0.004 0.000 2.283 272 K HA -0.064 4.256 4.320 0.001 0.000 0.202 272 K C 2.106 178.712 176.600 0.011 0.000 1.048 272 K CA 1.318 57.614 56.287 0.014 0.000 0.948 272 K CB -0.343 32.178 32.500 0.035 0.000 0.742 272 K HN 0.463 nan 8.250 nan 0.000 0.458 273 S N 0.301 116.005 115.700 0.007 0.000 2.461 273 S HA -0.036 4.435 4.470 0.001 0.000 0.228 273 S C 0.811 175.412 174.600 0.001 0.000 1.005 273 S CA 0.018 58.221 58.200 0.005 0.000 0.942 273 S CB -0.019 63.183 63.200 0.004 0.000 0.776 273 S HN 0.218 nan 8.310 nan 0.000 0.514 274 Q N 3.023 122.822 119.800 -0.002 0.000 2.286 274 Q HA 0.374 4.714 4.340 0.001 0.000 0.257 274 Q C -2.490 173.509 176.000 -0.003 0.000 0.941 274 Q CA -2.211 53.590 55.803 -0.004 0.000 0.912 274 Q CB 0.562 29.295 28.738 -0.008 0.000 1.192 274 Q HN 0.340 nan 8.270 nan 0.000 0.410 275 P HA 0.055 nan 4.420 nan 0.000 0.269 275 P C -0.239 177.059 177.300 -0.002 0.000 1.209 275 P CA 0.189 63.288 63.100 -0.001 0.000 0.776 275 P CB 0.719 32.419 31.700 -0.001 0.000 0.876 276 I N 1.383 121.952 120.570 -0.001 0.000 2.696 276 I HA 0.437 4.607 4.170 0.001 0.000 0.284 276 I C 1.018 177.134 176.117 -0.002 0.000 1.129 276 I CA 0.620 61.919 61.300 -0.002 0.000 1.410 276 I CB 0.020 38.020 38.000 0.000 0.000 1.399 276 I HN 0.441 nan 8.210 nan 0.000 0.579 277 L N 0.000 121.221 121.223 -0.003 0.000 2.949 277 L HA 0.000 4.340 4.340 0.001 0.000 0.249 277 L CA 0.000 54.838 54.840 -0.003 0.000 0.813 277 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 277 L HN 0.000 nan 8.230 nan 0.000 0.502