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 2q7t_1_A DATA FIRST_RESID 1 DATA SEQUENCE MMSIAQVRSA GSAGNFYTDK DNYYVLGSMG ERWAGRGAEQ LGLQGSVDKD DATA SEQUENCE VFTRLLEGRL PDGADLSRMQ DGSNRHRPGY DLTFSAPKSV SMMAMLGGDK DATA SEQUENCE RLIDAHNQAV DFAVRQVEAL ASTRVMTXXQ SETVLTGNLV MALFNHDTSR DATA SEQUENCE DQEPQLHTHA VVANVTQHNG EWKTLSSDKV GKTGFIENVY ANQIAFGRLY DATA SEQUENCE REKLKEQVEA LGYETEVVGK HGMWEMPGVP VEAFSGXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXVDP EIKMAEWMQT LKETGFDIRA YRDAADQRAD 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 0.000 176.241 176.300 -0.098 0.000 1.140 1 M CA 0.000 55.338 55.300 0.063 0.000 0.988 1 M CB 0.000 32.607 32.600 0.011 0.000 1.302 2 M N 2.701 122.198 119.600 -0.173 0.000 2.093 2 M HA 0.601 5.082 4.480 0.001 0.000 0.297 2 M C -1.691 174.457 176.300 -0.254 0.000 0.938 2 M CA -0.218 54.819 55.300 -0.438 0.000 0.920 2 M CB 1.896 34.150 32.600 -0.576 0.000 1.517 2 M HN 0.878 nan 8.290 nan 0.000 0.427 3 S N 5.131 120.696 115.700 -0.225 0.000 2.616 3 S HA 0.688 5.159 4.470 0.001 0.000 0.277 3 S C -0.430 174.133 174.600 -0.061 0.000 1.234 3 S CA -0.563 57.582 58.200 -0.092 0.000 1.028 3 S CB 1.067 64.238 63.200 -0.049 0.000 0.988 3 S HN 0.684 nan 8.310 nan 0.000 0.522 4 I N 1.638 122.227 120.570 0.033 0.000 2.498 4 I HA 0.713 4.884 4.170 0.001 0.000 0.290 4 I C -0.262 175.954 176.117 0.166 0.000 1.032 4 I CA -0.482 60.866 61.300 0.079 0.000 1.073 4 I CB 1.793 39.834 38.000 0.069 0.000 1.251 4 I HN 0.709 nan 8.210 nan 0.000 0.426 5 A N 5.043 127.974 122.820 0.184 0.000 2.594 5 A HA 0.569 4.890 4.320 0.001 0.000 0.295 5 A C -1.235 176.493 177.584 0.239 0.000 1.071 5 A CA -0.605 51.551 52.037 0.198 0.000 0.685 5 A CB 1.925 21.010 19.000 0.141 0.000 1.285 5 A HN 0.686 nan 8.150 nan 0.000 0.405 6 Q N 0.948 120.867 119.800 0.199 0.000 2.288 6 Q HA 0.492 4.833 4.340 0.001 0.000 0.254 6 Q C -0.534 175.499 176.000 0.055 0.000 0.932 6 Q CA -0.392 55.479 55.803 0.113 0.000 0.902 6 Q CB 1.370 30.146 28.738 0.064 0.000 1.203 6 Q HN 1.036 nan 8.270 nan 0.000 0.415 7 V N 6.055 125.977 119.914 0.014 0.000 2.521 7 V HA 0.042 4.163 4.120 0.001 0.000 0.286 7 V C 1.330 177.425 176.094 0.001 0.000 1.034 7 V CA 0.310 62.648 62.300 0.063 0.000 1.045 7 V CB 0.811 32.700 31.823 0.110 0.000 0.974 7 V HN 1.030 nan 8.190 nan 0.000 0.480 8 R N 4.430 124.930 120.500 -0.001 0.000 2.256 8 R HA -0.080 4.261 4.340 0.001 0.000 0.216 8 R C 0.566 176.853 176.300 -0.021 0.000 1.080 8 R CA 1.998 58.083 56.100 -0.025 0.000 0.848 8 R CB -0.200 30.069 30.300 -0.051 0.000 0.794 8 R HN 0.914 nan 8.270 nan 0.000 0.438 9 S N -2.580 113.113 115.700 -0.012 0.000 2.546 9 S HA 0.572 5.042 4.470 0.001 0.000 0.274 9 S C 0.459 175.059 174.600 0.001 0.000 1.121 9 S CA -0.466 57.729 58.200 -0.009 0.000 0.887 9 S CB 1.935 65.129 63.200 -0.010 0.000 1.094 9 S HN 0.493 nan 8.310 nan 0.000 0.474 10 A N 2.752 125.566 122.820 -0.010 0.000 1.909 10 A HA -0.034 4.287 4.320 0.001 0.000 0.221 10 A C 2.057 179.638 177.584 -0.005 0.000 1.223 10 A CA 2.663 54.682 52.037 -0.031 0.000 0.658 10 A CB -1.856 17.123 19.000 -0.036 0.000 0.831 10 A HN 1.426 nan 8.150 nan 0.000 0.462 11 G N -0.682 108.124 108.800 0.009 0.000 2.434 11 G HA2 -0.152 3.809 3.960 0.001 0.000 0.214 11 G HA3 -0.152 3.809 3.960 0.001 0.000 0.214 11 G C 1.951 176.878 174.900 0.046 0.000 1.202 11 G CA 1.959 47.076 45.100 0.028 0.000 0.788 11 G HN 0.962 nan 8.290 nan 0.000 0.539 12 S N 1.382 117.099 115.700 0.029 0.000 2.419 12 S HA 0.083 4.554 4.470 0.001 0.000 0.235 12 S C 2.534 177.165 174.600 0.052 0.000 1.019 12 S CA 1.491 59.707 58.200 0.027 0.000 0.982 12 S CB -0.410 62.785 63.200 -0.007 0.000 0.789 12 S HN 0.607 nan 8.310 nan 0.000 0.490 13 A N 2.414 125.282 122.820 0.079 0.000 1.858 13 A HA 0.225 4.546 4.320 0.001 0.000 0.216 13 A C 2.480 180.250 177.584 0.309 0.000 1.190 13 A CA 1.544 53.689 52.037 0.179 0.000 0.617 13 A CB -1.863 17.295 19.000 0.263 0.000 0.827 13 A HN 0.613 nan 8.150 nan 0.000 0.443 14 G N 0.322 109.294 108.800 0.287 0.000 2.513 14 G HA2 -0.363 3.598 3.960 0.001 0.000 0.219 14 G HA3 -0.363 3.598 3.960 0.001 0.000 0.219 14 G C 1.398 176.407 174.900 0.183 0.000 1.160 14 G CA 1.321 46.626 45.100 0.341 0.000 0.767 14 G HN 0.553 nan 8.290 nan 0.000 0.571 15 N N 0.102 118.870 118.700 0.113 0.000 2.120 15 N HA -0.095 4.645 4.740 0.001 0.000 0.188 15 N C 1.835 177.352 175.510 0.012 0.000 1.024 15 N CA 1.066 54.149 53.050 0.056 0.000 0.852 15 N CB -0.512 38.003 38.487 0.047 0.000 1.003 15 N HN 0.387 nan 8.380 nan 0.000 0.424 16 F N 1.268 121.125 119.950 -0.155 0.000 2.051 16 F HA -0.160 4.368 4.527 0.001 0.000 0.296 16 F C 2.025 177.665 175.800 -0.266 0.000 1.122 16 F CA 1.309 59.144 58.000 -0.274 0.000 1.201 16 F CB -0.816 37.904 39.000 -0.466 0.000 0.978 16 F HN -0.030 nan 8.300 nan 0.000 0.472 17 Y N 0.135 120.245 120.300 -0.317 0.000 2.256 17 Y HA -0.204 4.346 4.550 0.001 0.000 0.288 17 Y C 2.436 178.023 175.900 -0.522 0.000 1.155 17 Y CA 1.537 59.229 58.100 -0.681 0.000 1.203 17 Y CB -0.777 36.907 38.460 -1.293 0.000 0.980 17 Y HN 0.224 nan 8.280 nan 0.000 0.530 18 T N -3.393 111.049 114.554 -0.187 0.000 3.092 18 T HA 0.052 4.403 4.350 0.001 0.000 0.258 18 T C 0.034 174.825 174.700 0.151 0.000 1.031 18 T CA -0.287 61.840 62.100 0.044 0.000 0.925 18 T CB -0.219 68.671 68.868 0.037 0.000 1.036 18 T HN -0.027 nan 8.240 nan 0.000 0.544 19 D N 2.071 122.449 120.400 -0.036 0.000 2.346 19 D HA 0.151 4.792 4.640 0.001 0.000 0.260 19 D C 1.201 177.276 176.300 -0.376 0.000 1.252 19 D CA -0.115 53.792 54.000 -0.155 0.000 0.895 19 D CB 1.358 42.025 40.800 -0.222 0.000 1.097 19 D HN 0.159 nan 8.370 nan 0.000 0.489 20 K N 2.803 122.929 120.400 -0.456 0.000 2.127 20 K HA -0.214 4.107 4.320 0.001 0.000 0.208 20 K C 0.891 177.016 176.600 -0.791 0.000 1.047 20 K CA 1.606 57.343 56.287 -0.917 0.000 0.927 20 K CB 0.124 32.402 32.500 -0.371 0.000 0.716 20 K HN 0.378 nan 8.250 nan 0.000 0.450 21 D N -0.012 120.126 120.400 -0.437 0.000 2.309 21 D HA -0.098 4.543 4.640 0.001 0.000 0.212 21 D C 0.921 177.034 176.300 -0.312 0.000 0.968 21 D CA 0.657 54.477 54.000 -0.301 0.000 0.882 21 D CB -0.121 40.547 40.800 -0.220 0.000 0.918 21 D HN 0.288 nan 8.370 nan 0.000 0.503 22 N N -0.152 118.259 118.700 -0.481 0.000 2.412 22 N HA -0.057 4.684 4.740 0.001 0.000 0.184 22 N C 0.278 175.650 175.510 -0.230 0.000 1.101 22 N CA 0.276 53.021 53.050 -0.508 0.000 0.881 22 N CB 0.299 38.059 38.487 -1.212 0.000 0.969 22 N HN 0.455 nan 8.380 nan 0.000 0.459 23 Y N -3.522 116.704 120.300 -0.123 0.000 2.712 23 Y HA 0.335 4.885 4.550 0.001 0.000 0.250 23 Y C 1.128 177.047 175.900 0.031 0.000 1.101 23 Y CA -1.205 56.892 58.100 -0.005 0.000 1.118 23 Y CB -0.969 37.506 38.460 0.026 0.000 1.203 23 Y HN -0.171 nan 8.280 nan 0.000 0.587 24 Y N 0.993 121.210 120.300 -0.138 0.000 2.145 24 Y HA -0.176 4.375 4.550 0.001 0.000 0.286 24 Y C 1.873 177.767 175.900 -0.010 0.000 1.145 24 Y CA 2.265 60.296 58.100 -0.115 0.000 1.148 24 Y CB -0.094 38.265 38.460 -0.169 0.000 0.981 24 Y HN 0.130 nan 8.280 nan 0.000 0.507 25 V N 0.442 120.453 119.914 0.161 0.000 2.343 25 V HA -0.320 3.801 4.120 0.001 0.000 0.247 25 V C 2.413 178.543 176.094 0.059 0.000 1.051 25 V CA 1.982 64.359 62.300 0.128 0.000 1.036 25 V CB -0.848 31.142 31.823 0.278 0.000 0.654 25 V HN 0.438 nan 8.190 nan 0.000 0.451 26 L N 0.119 121.402 121.223 0.100 0.000 2.141 26 L HA 0.032 4.372 4.340 0.001 0.000 0.209 26 L C 2.167 179.058 176.870 0.035 0.000 1.094 26 L CA 1.429 56.315 54.840 0.076 0.000 0.763 26 L CB -0.744 41.377 42.059 0.104 0.000 0.908 26 L HN 0.614 nan 8.230 nan 0.000 0.437 27 G N -0.908 107.908 108.800 0.027 0.000 2.284 27 G HA2 -0.306 3.655 3.960 0.001 0.000 0.247 27 G HA3 -0.306 3.655 3.960 0.001 0.000 0.247 27 G C 0.410 175.374 174.900 0.106 0.000 1.012 27 G CA 0.341 45.430 45.100 -0.018 0.000 0.618 27 G HN 0.412 nan 8.290 nan 0.000 0.521 28 S N -1.268 114.500 115.700 0.113 0.000 2.541 28 S HA 0.675 5.146 4.470 0.001 0.000 0.271 28 S C 0.769 175.250 174.600 -0.198 0.000 1.133 28 S CA 0.463 58.660 58.200 -0.005 0.000 0.876 28 S CB 1.524 64.699 63.200 -0.042 0.000 1.105 28 S HN 0.644 nan 8.310 nan 0.000 0.470 29 M N 3.687 122.929 119.600 -0.596 0.000 2.388 29 M HA 0.234 4.714 4.480 0.001 0.000 0.265 29 M C 1.306 177.435 176.300 -0.284 0.000 1.088 29 M CA 1.809 56.708 55.300 -0.667 0.000 1.134 29 M CB -0.570 31.427 32.600 -1.006 0.000 1.384 29 M HN 1.186 nan 8.290 nan 0.000 0.447 30 G N 2.313 110.975 108.800 -0.231 0.000 2.296 30 G HA2 -0.275 3.686 3.960 0.001 0.000 0.282 30 G HA3 -0.275 3.686 3.960 0.001 0.000 0.282 30 G C -0.491 174.270 174.900 -0.231 0.000 1.014 30 G CA 0.808 45.806 45.100 -0.171 0.000 0.812 30 G HN 0.660 nan 8.290 nan 0.000 0.508 31 E N 0.269 120.279 120.200 -0.316 0.000 2.415 31 E HA 0.602 4.953 4.350 0.001 0.000 0.262 31 E C 0.868 177.177 176.600 -0.484 0.000 1.038 31 E CA -0.080 56.001 56.400 -0.533 0.000 0.921 31 E CB 0.560 29.828 29.700 -0.721 0.000 0.950 31 E HN 0.739 nan 8.360 nan 0.000 0.438 32 R N 0.797 120.943 120.500 -0.590 0.000 2.716 32 R HA 0.385 4.726 4.340 0.001 0.000 0.271 32 R C -1.391 174.624 176.300 -0.475 0.000 1.028 32 R CA -0.808 55.040 56.100 -0.420 0.000 0.883 32 R CB 0.179 30.355 30.300 -0.207 0.000 1.250 32 R HN 0.629 nan 8.270 nan 0.000 0.465 33 W N 0.324 121.517 121.300 -0.179 0.000 2.283 33 W HA 0.713 5.373 4.660 0.000 0.000 0.341 33 W C 0.223 176.677 176.519 -0.108 0.000 1.206 33 W CA 0.009 57.272 57.345 -0.136 0.000 1.294 33 W CB 1.618 31.031 29.460 -0.079 0.000 1.154 33 W HN 0.891 nan 8.180 nan 0.000 0.613 34 A N 1.215 124.168 122.820 0.220 0.000 2.610 34 A HA 0.856 5.177 4.320 0.001 0.000 0.291 34 A C -0.384 177.261 177.584 0.102 0.000 1.086 34 A CA -0.226 51.868 52.037 0.096 0.000 0.677 34 A CB 1.083 20.090 19.000 0.012 0.000 1.278 34 A HN 1.630 nan 8.150 nan 0.000 0.414 35 G N -0.133 108.699 108.800 0.052 0.000 2.784 35 G HA2 0.003 3.964 3.960 0.001 0.000 0.686 35 G HA3 0.003 3.964 3.960 0.001 0.000 0.686 35 G C 0.106 175.033 174.900 0.044 0.000 1.156 35 G CA -0.000 45.127 45.100 0.046 0.000 0.757 35 G HN 0.975 nan 8.290 nan 0.000 0.642 36 R N 0.882 121.400 120.500 0.030 0.000 2.152 36 R HA -0.053 4.288 4.340 0.001 0.000 0.232 36 R C 2.847 179.183 176.300 0.059 0.000 1.117 36 R CA 1.679 57.795 56.100 0.027 0.000 0.981 36 R CB -0.166 30.138 30.300 0.007 0.000 0.870 36 R HN 0.778 nan 8.270 nan 0.000 0.451 37 G N 0.681 109.542 108.800 0.101 0.000 2.408 37 G HA2 -0.233 3.728 3.960 0.001 0.000 0.217 37 G HA3 -0.233 3.728 3.960 0.001 0.000 0.217 37 G C 1.514 176.518 174.900 0.174 0.000 1.150 37 G CA 0.692 45.929 45.100 0.228 0.000 0.776 37 G HN 0.385 nan 8.290 nan 0.000 0.542 38 A N 1.743 124.594 122.820 0.052 0.000 1.898 38 A HA -0.025 4.296 4.320 0.001 0.000 0.216 38 A C 2.231 179.767 177.584 -0.079 0.000 1.181 38 A CA 1.902 53.890 52.037 -0.082 0.000 0.620 38 A CB -0.447 18.537 19.000 -0.027 0.000 0.819 38 A HN 0.595 nan 8.150 nan 0.000 0.442 39 E N -0.738 119.456 120.200 -0.010 0.000 2.110 39 E HA -0.292 4.058 4.350 0.001 0.000 0.193 39 E C 1.942 178.542 176.600 0.000 0.000 0.988 39 E CA 1.404 57.797 56.400 -0.012 0.000 0.804 39 E CB -0.364 29.338 29.700 0.004 0.000 0.745 39 E HN 0.540 nan 8.360 nan 0.000 0.458 40 Q N 1.190 121.017 119.800 0.044 0.000 2.224 40 Q HA -0.000 4.340 4.340 0.001 0.000 0.203 40 Q C 1.842 177.904 176.000 0.104 0.000 0.970 40 Q CA 1.150 57.001 55.803 0.079 0.000 0.865 40 Q CB -0.048 28.759 28.738 0.116 0.000 0.922 40 Q HN 0.454 nan 8.270 nan 0.000 0.445 41 L N -1.623 119.633 121.223 0.054 0.000 2.592 41 L HA 0.275 4.616 4.340 0.001 0.000 0.227 41 L C 1.154 177.957 176.870 -0.112 0.000 1.127 41 L CA 0.432 55.248 54.840 -0.039 0.000 0.884 41 L CB 0.017 41.953 42.059 -0.205 0.000 1.065 41 L HN 0.454 nan 8.230 nan 0.000 0.457 42 G N 0.619 109.361 108.800 -0.097 0.000 2.159 42 G HA2 -0.275 3.686 3.960 0.001 0.000 0.256 42 G HA3 -0.275 3.686 3.960 0.001 0.000 0.256 42 G C 0.183 174.983 174.900 -0.165 0.000 0.977 42 G CA -0.259 44.782 45.100 -0.099 0.000 0.652 42 G HN 0.218 nan 8.290 nan 0.000 0.531 43 L N 1.041 122.082 121.223 -0.304 0.000 2.283 43 L HA 0.531 4.872 4.340 0.001 0.000 0.287 43 L C 0.204 176.905 176.870 -0.282 0.000 1.073 43 L CA -0.232 54.277 54.840 -0.552 0.000 0.822 43 L CB 0.930 42.209 42.059 -1.299 0.000 1.186 43 L HN 0.141 nan 8.230 nan 0.000 0.436 44 Q N 2.356 122.146 119.800 -0.017 0.000 2.418 44 Q HA 0.588 4.929 4.340 0.001 0.000 0.282 44 Q C 0.279 176.425 176.000 0.243 0.000 1.044 44 Q CA -0.045 55.844 55.803 0.143 0.000 0.813 44 Q CB 2.622 31.392 28.738 0.053 0.000 1.428 44 Q HN 0.726 nan 8.270 nan 0.000 0.402 45 G N 1.234 110.142 108.800 0.179 0.000 2.527 45 G HA2 -0.263 3.697 3.960 0.001 0.000 0.268 45 G HA3 -0.263 3.697 3.960 0.001 0.000 0.268 45 G C -0.310 174.617 174.900 0.044 0.000 1.175 45 G CA -0.075 45.079 45.100 0.090 0.000 0.962 45 G HN 0.597 nan 8.290 nan 0.000 0.560 46 S N -0.665 115.038 115.700 0.004 0.000 2.573 46 S HA 0.396 4.867 4.470 0.001 0.000 0.277 46 S C 0.477 175.018 174.600 -0.098 0.000 1.346 46 S CA 0.110 58.258 58.200 -0.086 0.000 1.034 46 S CB 1.405 64.584 63.200 -0.035 0.000 0.879 46 S HN 1.171 nan 8.310 nan 0.000 0.528 47 V N 2.714 122.446 119.914 -0.304 0.000 2.370 47 V HA 0.228 4.349 4.120 0.001 0.000 0.279 47 V C 0.063 176.147 176.094 -0.017 0.000 1.029 47 V CA -0.828 61.254 62.300 -0.364 0.000 0.870 47 V CB 1.433 32.703 31.823 -0.923 0.000 0.984 47 V HN 0.864 nan 8.190 nan 0.000 0.451 48 D N 3.689 124.208 120.400 0.199 0.000 2.308 48 D HA 0.135 4.776 4.640 0.001 0.000 0.251 48 D C 1.083 177.527 176.300 0.239 0.000 1.127 48 D CA -0.106 54.010 54.000 0.193 0.000 0.876 48 D CB 1.216 42.140 40.800 0.208 0.000 1.176 48 D HN 0.524 nan 8.370 nan 0.000 0.446 49 K N 2.757 123.273 120.400 0.194 0.000 2.103 49 K HA -0.211 4.110 4.320 0.001 0.000 0.207 49 K C 1.061 177.814 176.600 0.256 0.000 1.048 49 K CA 1.387 57.819 56.287 0.242 0.000 0.930 49 K CB 0.067 32.670 32.500 0.172 0.000 0.716 49 K HN 0.508 nan 8.250 nan 0.000 0.444 50 D N -0.196 120.314 120.400 0.184 0.000 2.144 50 D HA -0.109 4.532 4.640 0.001 0.000 0.200 50 D C 1.731 178.126 176.300 0.157 0.000 0.978 50 D CA 0.804 54.889 54.000 0.142 0.000 0.833 50 D CB 0.185 41.043 40.800 0.097 0.000 0.961 50 D HN 0.025 nan 8.370 nan 0.000 0.470 51 V N 0.398 120.440 119.914 0.213 0.000 2.427 51 V HA -0.154 3.966 4.120 0.001 0.000 0.248 51 V C 2.176 178.466 176.094 0.326 0.000 1.051 51 V CA 1.320 63.754 62.300 0.223 0.000 1.048 51 V CB -0.682 31.297 31.823 0.260 0.000 0.666 51 V HN 0.198 nan 8.190 nan 0.000 0.456 52 F N 1.664 121.792 119.950 0.297 0.000 2.102 52 F HA -0.176 4.353 4.527 0.004 0.000 0.298 52 F C 2.393 178.310 175.800 0.195 0.000 1.105 52 F CA 2.242 60.432 58.000 0.316 0.000 1.239 52 F CB -0.755 38.382 39.000 0.229 0.000 0.991 52 F HN 0.111 nan 8.300 nan 0.000 0.474 53 T N 1.119 115.686 114.554 0.021 0.000 2.708 53 T HA -0.154 4.196 4.350 0.001 0.000 0.266 53 T C 2.083 176.723 174.700 -0.099 0.000 1.037 53 T CA 1.560 63.600 62.100 -0.100 0.000 1.146 53 T CB -0.258 68.633 68.868 0.038 0.000 0.865 53 T HN 0.255 nan 8.240 nan 0.000 0.435 54 R N 0.417 120.898 120.500 -0.032 0.000 2.115 54 R HA 0.023 4.364 4.340 0.001 0.000 0.230 54 R C 2.413 178.655 176.300 -0.098 0.000 1.111 54 R CA 0.815 56.883 56.100 -0.054 0.000 0.976 54 R CB -0.623 29.658 30.300 -0.031 0.000 0.870 54 R HN 0.276 nan 8.270 nan 0.000 0.445 55 L N 1.215 122.385 121.223 -0.089 0.000 2.046 55 L HA -0.112 4.229 4.340 0.001 0.000 0.208 55 L C 1.903 178.698 176.870 -0.125 0.000 1.077 55 L CA 1.631 56.405 54.840 -0.109 0.000 0.747 55 L CB -0.327 41.729 42.059 -0.005 0.000 0.896 55 L HN 0.106 nan 8.230 nan 0.000 0.432 56 L N -0.694 120.412 121.223 -0.195 0.000 2.362 56 L HA -0.129 4.212 4.340 0.001 0.000 0.219 56 L C 1.980 178.841 176.870 -0.015 0.000 1.134 56 L CA 0.942 55.697 54.840 -0.142 0.000 0.807 56 L CB -0.532 41.359 42.059 -0.280 0.000 0.927 56 L HN 0.424 nan 8.230 nan 0.000 0.447 57 E N -0.311 119.847 120.200 -0.070 0.000 2.479 57 E HA 0.071 4.422 4.350 0.001 0.000 0.193 57 E C 1.309 177.771 176.600 -0.230 0.000 1.049 57 E CA 0.466 56.831 56.400 -0.058 0.000 0.870 57 E CB 0.347 30.005 29.700 -0.069 0.000 0.944 57 E HN 0.500 nan 8.360 nan 0.000 0.492 58 G N 2.096 110.678 108.800 -0.364 0.000 2.141 58 G HA2 -0.276 3.684 3.960 0.001 0.000 0.231 58 G HA3 -0.276 3.684 3.960 0.001 0.000 0.231 58 G C 0.009 174.688 174.900 -0.368 0.000 0.984 58 G CA -0.383 44.307 45.100 -0.684 0.000 0.660 58 G HN 0.112 nan 8.290 nan 0.000 0.525 59 R N 0.287 120.639 120.500 -0.248 0.000 2.215 59 R HA 0.579 4.920 4.340 0.001 0.000 0.336 59 R C 0.312 176.486 176.300 -0.209 0.000 0.996 59 R CA -0.518 55.467 56.100 -0.193 0.000 0.847 59 R CB 1.016 31.238 30.300 -0.131 0.000 1.127 59 R HN 0.266 nan 8.270 nan 0.000 0.465 60 L N 4.545 125.611 121.223 -0.260 0.000 2.357 60 L HA 0.353 4.694 4.340 0.001 0.000 0.273 60 L C -1.059 175.675 176.870 -0.227 0.000 1.080 60 L CA -2.064 52.577 54.840 -0.331 0.000 0.803 60 L CB 1.165 42.882 42.059 -0.570 0.000 1.174 60 L HN 0.332 nan 8.230 nan 0.000 0.443 61 P HA -0.149 nan 4.420 nan 0.000 0.230 61 P C 0.697 177.931 177.300 -0.111 0.000 1.158 61 P CA 0.961 63.977 63.100 -0.140 0.000 0.769 61 P CB 0.242 31.854 31.700 -0.148 0.000 0.807 62 D N -0.408 119.908 120.400 -0.139 0.000 2.264 62 D HA -0.035 4.606 4.640 0.001 0.000 0.208 62 D C 1.631 177.917 176.300 -0.024 0.000 0.966 62 D CA 1.753 55.723 54.000 -0.050 0.000 0.864 62 D CB -0.365 40.421 40.800 -0.023 0.000 0.933 62 D HN 0.192 nan 8.370 nan 0.000 0.499 63 G N -0.778 107.984 108.800 -0.064 0.000 2.232 63 G HA2 -0.198 3.763 3.960 0.001 0.000 0.226 63 G HA3 -0.198 3.763 3.960 0.001 0.000 0.226 63 G C 0.483 175.362 174.900 -0.036 0.000 0.996 63 G CA 0.114 45.191 45.100 -0.038 0.000 0.626 63 G HN 0.643 nan 8.290 nan 0.000 0.509 64 A N 0.251 123.048 122.820 -0.038 0.000 2.462 64 A HA 0.522 4.842 4.320 0.001 0.000 0.243 64 A C -0.049 177.483 177.584 -0.086 0.000 1.076 64 A CA 1.078 53.107 52.037 -0.013 0.000 0.773 64 A CB 0.507 19.548 19.000 0.068 0.000 1.010 64 A HN 0.531 nan 8.150 nan 0.000 0.493 65 D N 1.763 122.128 120.400 -0.059 0.000 2.788 65 D HA 0.423 5.064 4.640 0.001 0.000 0.247 65 D C -0.199 176.047 176.300 -0.090 0.000 1.236 65 D CA -0.349 53.592 54.000 -0.098 0.000 0.898 65 D CB 1.124 41.879 40.800 -0.075 0.000 1.401 65 D HN 0.305 nan 8.370 nan 0.000 0.549 66 L N 2.115 123.235 121.223 -0.172 0.000 2.769 66 L HA 0.162 4.503 4.340 0.001 0.000 0.240 66 L C 0.812 177.574 176.870 -0.180 0.000 1.163 66 L CA -0.245 54.506 54.840 -0.149 0.000 0.962 66 L CB 0.159 42.126 42.059 -0.154 0.000 1.258 66 L HN 0.300 nan 8.230 nan 0.000 0.513 67 S N 0.867 116.457 115.700 -0.184 0.000 2.572 67 S HA 0.322 4.792 4.470 0.001 0.000 0.279 67 S C 0.225 174.815 174.600 -0.016 0.000 1.341 67 S CA -0.378 57.762 58.200 -0.100 0.000 1.043 67 S CB 0.887 64.034 63.200 -0.089 0.000 0.887 67 S HN 0.317 nan 8.310 nan 0.000 0.516 68 R N 1.658 122.174 120.500 0.027 0.000 2.487 68 R HA 0.280 4.621 4.340 0.001 0.000 0.288 68 R C -0.939 175.376 176.300 0.024 0.000 1.394 68 R CA -0.532 55.586 56.100 0.030 0.000 1.155 68 R CB 1.006 31.335 30.300 0.049 0.000 1.156 68 R HN 0.523 nan 8.270 nan 0.000 0.553 69 M N 2.437 122.044 119.600 0.012 0.000 2.184 69 M HA 0.151 4.631 4.480 0.001 0.000 0.351 69 M C -0.062 176.244 176.300 0.010 0.000 1.395 69 M CA 0.200 55.505 55.300 0.009 0.000 1.117 69 M CB 0.828 33.429 32.600 0.002 0.000 1.708 69 M HN 0.422 nan 8.290 nan 0.000 0.468 70 Q N 2.902 122.708 119.800 0.011 0.000 2.464 70 Q HA 0.213 4.553 4.340 0.001 0.000 0.256 70 Q C -1.150 174.854 176.000 0.007 0.000 1.020 70 Q CA -0.114 55.695 55.803 0.010 0.000 0.716 70 Q CB 0.664 29.409 28.738 0.012 0.000 1.230 70 Q HN 0.650 nan 8.270 nan 0.000 0.494 71 D N 3.636 124.039 120.400 0.005 0.000 2.803 71 D HA -0.217 4.424 4.640 0.001 0.000 0.233 71 D C 0.755 177.057 176.300 0.003 0.000 1.182 71 D CA 1.760 55.762 54.000 0.004 0.000 0.726 71 D CB -0.964 39.838 40.800 0.004 0.000 0.987 71 D HN 1.083 nan 8.370 nan 0.000 0.412 72 G N -0.870 107.932 108.800 0.003 0.000 2.245 72 G HA2 -0.332 3.629 3.960 0.001 0.000 0.264 72 G HA3 -0.332 3.629 3.960 0.001 0.000 0.264 72 G C 0.431 175.333 174.900 0.003 0.000 0.985 72 G CA 0.630 45.731 45.100 0.002 0.000 0.625 72 G HN 0.607 nan 8.290 nan 0.000 0.536 73 S N 0.576 116.279 115.700 0.005 0.000 2.475 73 S HA 0.578 5.049 4.470 0.001 0.000 0.298 73 S C -0.213 174.393 174.600 0.011 0.000 1.119 73 S CA -0.629 57.575 58.200 0.006 0.000 1.085 73 S CB 1.586 64.789 63.200 0.006 0.000 1.028 73 S HN 0.438 nan 8.310 nan 0.000 0.489 74 N N 1.830 120.539 118.700 0.015 0.000 2.419 74 N HA 0.189 4.930 4.740 0.001 0.000 0.264 74 N C 0.347 175.879 175.510 0.037 0.000 1.031 74 N CA -0.306 52.762 53.050 0.029 0.000 0.951 74 N CB 0.582 39.087 38.487 0.031 0.000 1.101 74 N HN 0.515 nan 8.380 nan 0.000 0.488 75 R N 1.429 121.957 120.500 0.047 0.000 2.388 75 R HA 0.028 4.369 4.340 0.001 0.000 0.247 75 R C 0.221 176.553 176.300 0.053 0.000 0.931 75 R CA -0.239 55.883 56.100 0.038 0.000 1.082 75 R CB -0.007 30.311 30.300 0.030 0.000 1.135 75 R HN 0.548 nan 8.270 nan 0.000 0.525 76 H N 2.067 121.127 119.070 -0.015 0.000 2.800 76 H HA 0.161 4.717 4.556 -0.000 0.000 0.291 76 H C -0.434 174.874 175.328 -0.034 0.000 1.076 76 H CA -0.237 55.800 56.048 -0.019 0.000 1.452 76 H CB 0.492 30.241 29.762 -0.023 0.000 1.461 76 H HN -0.101 nan 8.280 nan 0.000 0.488 77 R N 6.190 126.422 120.500 -0.446 0.000 2.458 77 R HA 0.013 4.354 4.340 0.001 0.000 0.303 77 R C -1.658 174.351 176.300 -0.484 0.000 1.013 77 R CA -1.374 54.508 56.100 -0.363 0.000 1.026 77 R CB 0.476 30.599 30.300 -0.295 0.000 0.948 77 R HN 0.590 nan 8.270 nan 0.000 0.417 78 P HA -0.167 nan 4.420 nan 0.000 0.215 78 P C 0.405 177.619 177.300 -0.144 0.000 1.157 78 P CA 1.454 64.492 63.100 -0.104 0.000 0.874 78 P CB 0.320 31.982 31.700 -0.064 0.000 0.790 79 G N -3.769 104.863 108.800 -0.280 0.000 2.332 79 G HA2 0.192 4.153 3.960 0.001 0.000 0.265 79 G HA3 0.192 4.153 3.960 0.001 0.000 0.265 79 G C -1.889 172.686 174.900 -0.542 0.000 1.329 79 G CA -0.877 44.013 45.100 -0.350 0.000 0.949 79 G HN -0.012 nan 8.290 nan 0.000 0.476 80 Y N 0.089 120.467 120.300 0.130 0.000 2.524 80 Y HA 0.656 5.208 4.550 0.003 0.000 0.344 80 Y C -0.665 175.328 175.900 0.155 0.000 1.012 80 Y CA -0.756 57.423 58.100 0.132 0.000 1.068 80 Y CB 2.469 41.004 38.460 0.125 0.000 1.249 80 Y HN 0.462 nan 8.280 nan 0.000 0.468 81 D N 2.676 123.269 120.400 0.320 0.000 2.440 81 D HA 0.335 4.975 4.640 0.001 0.000 0.239 81 D C -1.455 174.982 176.300 0.228 0.000 1.084 81 D CA -0.265 53.916 54.000 0.300 0.000 0.843 81 D CB 0.791 41.828 40.800 0.395 0.000 1.097 81 D HN 0.519 nan 8.370 nan 0.000 0.531 82 L N 3.397 124.724 121.223 0.174 0.000 2.262 82 L HA 0.389 4.730 4.340 0.001 0.000 0.288 82 L C 0.252 177.098 176.870 -0.039 0.000 1.035 82 L CA -0.605 54.239 54.840 0.007 0.000 0.820 82 L CB 1.528 43.589 42.059 0.003 0.000 1.204 82 L HN 0.196 nan 8.230 nan 0.000 0.424 83 T N 3.065 117.526 114.554 -0.154 0.000 2.749 83 T HA 0.500 4.850 4.350 0.001 0.000 0.287 83 T C -0.430 174.038 174.700 -0.387 0.000 0.970 83 T CA -0.168 61.839 62.100 -0.155 0.000 0.980 83 T CB 0.519 69.329 68.868 -0.098 0.000 0.924 83 T HN 0.103 nan 8.240 nan 0.000 0.456 84 F N 2.010 121.867 119.950 -0.155 0.000 2.385 84 F HA 0.428 4.956 4.527 0.001 0.000 0.360 84 F C 0.890 176.584 175.800 -0.177 0.000 1.122 84 F CA -0.651 57.144 58.000 -0.341 0.000 1.090 84 F CB 1.281 39.881 39.000 -0.667 0.000 1.150 84 F HN 0.381 nan 8.300 nan 0.000 0.472 85 S N 2.477 118.164 115.700 -0.021 0.000 2.437 85 S HA 0.744 5.215 4.470 0.001 0.000 0.305 85 S C 0.025 174.738 174.600 0.187 0.000 1.109 85 S CA -0.765 57.486 58.200 0.085 0.000 1.099 85 S CB 1.284 64.476 63.200 -0.014 0.000 1.004 85 S HN 0.721 nan 8.310 nan 0.000 0.475 86 A N 4.977 127.925 122.820 0.215 0.000 2.332 86 A HA 0.646 4.967 4.320 0.001 0.000 0.258 86 A C -2.293 175.273 177.584 -0.030 0.000 1.087 86 A CA -1.404 50.761 52.037 0.214 0.000 0.802 86 A CB -0.389 18.688 19.000 0.127 0.000 1.042 86 A HN 0.532 nan 8.150 nan 0.000 0.489 87 P HA 0.134 nan 4.420 nan 0.000 0.272 87 P C 0.119 177.286 177.300 -0.221 0.000 1.223 87 P CA -0.271 62.643 63.100 -0.311 0.000 0.784 87 P CB 0.840 32.144 31.700 -0.660 0.000 0.923 88 K N 2.348 122.637 120.400 -0.185 0.000 2.127 88 K HA -0.197 4.123 4.320 0.001 0.000 0.208 88 K C 2.000 178.484 176.600 -0.193 0.000 1.047 88 K CA 2.494 58.676 56.287 -0.175 0.000 0.927 88 K CB -0.942 31.474 32.500 -0.141 0.000 0.716 88 K HN 0.521 nan 8.250 nan 0.000 0.450 89 S N -0.867 114.730 115.700 -0.172 0.000 2.382 89 S HA -0.109 4.362 4.470 0.001 0.000 0.228 89 S C 2.048 176.566 174.600 -0.136 0.000 1.027 89 S CA 1.275 59.385 58.200 -0.151 0.000 0.991 89 S CB -0.656 62.494 63.200 -0.083 0.000 0.823 89 S HN 0.067 nan 8.310 nan 0.000 0.469 90 V N 2.222 122.056 119.914 -0.133 0.000 2.358 90 V HA -0.124 3.997 4.120 0.001 0.000 0.246 90 V C 2.855 178.881 176.094 -0.114 0.000 1.047 90 V CA 2.015 64.252 62.300 -0.105 0.000 1.035 90 V CB -1.134 30.645 31.823 -0.075 0.000 0.658 90 V HN 0.551 nan 8.190 nan 0.000 0.452 91 S N -0.123 115.491 115.700 -0.144 0.000 2.370 91 S HA -0.214 4.257 4.470 0.001 0.000 0.226 91 S C 1.951 176.437 174.600 -0.190 0.000 1.033 91 S CA 1.899 60.006 58.200 -0.157 0.000 1.011 91 S CB -0.358 62.736 63.200 -0.178 0.000 0.852 91 S HN 0.484 nan 8.310 nan 0.000 0.457 92 M N 0.011 119.461 119.600 -0.249 0.000 2.099 92 M HA -0.055 4.426 4.480 0.001 0.000 0.262 92 M C 2.352 178.567 176.300 -0.141 0.000 1.067 92 M CA 1.372 56.495 55.300 -0.295 0.000 1.124 92 M CB -0.415 31.963 32.600 -0.369 0.000 1.353 92 M HN 0.251 nan 8.290 nan 0.000 0.410 93 M N 0.386 119.934 119.600 -0.087 0.000 2.175 93 M HA -0.058 4.423 4.480 0.001 0.000 0.264 93 M C 2.173 178.480 176.300 0.012 0.000 1.063 93 M CA 1.713 57.015 55.300 0.004 0.000 1.119 93 M CB -0.447 32.154 32.600 0.002 0.000 1.377 93 M HN 0.275 nan 8.290 nan 0.000 0.415 94 A N -0.646 122.159 122.820 -0.025 0.000 1.872 94 A HA -0.104 4.217 4.320 0.001 0.000 0.214 94 A C 2.106 179.696 177.584 0.010 0.000 1.187 94 A CA 1.703 53.739 52.037 -0.001 0.000 0.614 94 A CB -0.442 18.546 19.000 -0.019 0.000 0.826 94 A HN 0.521 nan 8.150 nan 0.000 0.442 95 M N -1.597 117.998 119.600 -0.008 0.000 2.357 95 M HA 0.105 4.586 4.480 0.001 0.000 0.266 95 M C 1.376 177.706 176.300 0.049 0.000 1.095 95 M CA 0.848 56.165 55.300 0.029 0.000 1.156 95 M CB -0.013 32.614 32.600 0.044 0.000 1.365 95 M HN 0.274 nan 8.290 nan 0.000 0.447 96 L N -0.931 120.299 121.223 0.010 0.000 2.515 96 L HA 0.248 4.589 4.340 0.001 0.000 0.223 96 L C 2.356 179.260 176.870 0.057 0.000 1.079 96 L CA 0.938 55.801 54.840 0.039 0.000 0.857 96 L CB -0.987 41.056 42.059 -0.026 0.000 1.050 96 L HN 0.228 nan 8.230 nan 0.000 0.476 97 G N -1.511 107.320 108.800 0.053 0.000 2.777 97 G HA2 0.325 4.286 3.960 0.001 0.000 0.211 97 G HA3 0.325 4.286 3.960 0.001 0.000 0.211 97 G C 1.370 176.327 174.900 0.095 0.000 1.149 97 G CA 0.662 45.819 45.100 0.094 0.000 0.785 97 G HN 0.469 nan 8.290 nan 0.000 0.536 98 G N 0.204 109.049 108.800 0.076 0.000 2.268 98 G HA2 -0.298 3.663 3.960 0.001 0.000 0.240 98 G HA3 -0.298 3.663 3.960 0.001 0.000 0.240 98 G C 0.356 175.303 174.900 0.079 0.000 1.010 98 G CA 0.334 45.477 45.100 0.071 0.000 0.618 98 G HN 0.520 nan 8.290 nan 0.000 0.516 99 D N 1.193 121.655 120.400 0.104 0.000 2.398 99 D HA 0.406 5.047 4.640 0.001 0.000 0.250 99 D C 1.554 177.905 176.300 0.085 0.000 1.287 99 D CA -0.015 54.057 54.000 0.119 0.000 0.992 99 D CB 0.604 41.521 40.800 0.195 0.000 1.071 99 D HN 0.237 nan 8.370 nan 0.000 0.514 100 K N 1.917 122.358 120.400 0.069 0.000 2.288 100 K HA 0.011 4.332 4.320 0.001 0.000 0.201 100 K C 1.852 178.489 176.600 0.061 0.000 1.048 100 K CA 0.549 56.869 56.287 0.055 0.000 0.956 100 K CB 0.152 32.678 32.500 0.042 0.000 0.746 100 K HN 0.312 nan 8.250 nan 0.000 0.461 101 R N 0.097 120.641 120.500 0.074 0.000 2.159 101 R HA -0.063 4.278 4.340 0.001 0.000 0.237 101 R C 1.798 178.148 176.300 0.083 0.000 1.131 101 R CA 1.010 57.156 56.100 0.077 0.000 0.982 101 R CB -0.399 29.956 30.300 0.092 0.000 0.868 101 R HN 0.157 nan 8.270 nan 0.000 0.453 102 L N 0.162 121.434 121.223 0.082 0.000 2.217 102 L HA -0.109 4.232 4.340 0.001 0.000 0.211 102 L C 2.167 179.096 176.870 0.098 0.000 1.107 102 L CA 0.939 55.823 54.840 0.074 0.000 0.783 102 L CB -0.283 41.790 42.059 0.023 0.000 0.919 102 L HN 0.167 nan 8.230 nan 0.000 0.442 103 I N 0.039 120.658 120.570 0.081 0.000 2.252 103 I HA -0.272 3.899 4.170 0.001 0.000 0.245 103 I C 2.221 178.419 176.117 0.134 0.000 1.102 103 I CA 1.461 62.819 61.300 0.097 0.000 1.385 103 I CB -0.282 37.751 38.000 0.054 0.000 1.064 103 I HN 0.262 nan 8.210 nan 0.000 0.414 104 D N 1.166 121.619 120.400 0.088 0.000 2.144 104 D HA -0.167 4.474 4.640 0.001 0.000 0.199 104 D C 2.146 178.490 176.300 0.072 0.000 0.984 104 D CA 1.459 55.499 54.000 0.068 0.000 0.834 104 D CB 0.117 40.945 40.800 0.046 0.000 0.955 104 D HN 0.283 nan 8.370 nan 0.000 0.465 105 A N -0.725 122.146 122.820 0.086 0.000 1.930 105 A HA -0.166 4.154 4.320 0.001 0.000 0.217 105 A C 2.109 179.746 177.584 0.088 0.000 1.175 105 A CA 1.901 53.980 52.037 0.069 0.000 0.627 105 A CB -1.103 17.942 19.000 0.074 0.000 0.815 105 A HN 0.540 nan 8.150 nan 0.000 0.443 106 H N 0.661 119.774 119.070 0.072 0.000 2.353 106 H HA -0.091 4.465 4.556 0.001 0.000 0.300 106 H C 1.935 177.350 175.328 0.145 0.000 1.090 106 H CA 2.066 58.201 56.048 0.146 0.000 1.327 106 H CB -0.087 29.763 29.762 0.147 0.000 1.383 106 H HN 0.421 nan 8.280 nan 0.000 0.508 107 N N 0.546 119.261 118.700 0.024 0.000 2.084 107 N HA -0.150 4.591 4.740 0.001 0.000 0.190 107 N C 1.913 177.376 175.510 -0.078 0.000 1.030 107 N CA 1.486 54.502 53.050 -0.057 0.000 0.849 107 N CB -0.357 38.136 38.487 0.011 0.000 1.012 107 N HN 0.613 nan 8.380 nan 0.000 0.423 108 Q N 0.489 120.273 119.800 -0.026 0.000 2.124 108 Q HA 0.013 4.354 4.340 0.001 0.000 0.202 108 Q C 2.031 178.033 176.000 0.003 0.000 0.977 108 Q CA 1.390 57.189 55.803 -0.008 0.000 0.850 108 Q CB -0.133 28.605 28.738 0.000 0.000 0.901 108 Q HN 0.396 nan 8.270 nan 0.000 0.429 109 A N 0.354 123.158 122.820 -0.027 0.000 1.930 109 A HA -0.096 4.225 4.320 0.001 0.000 0.217 109 A C 2.318 179.941 177.584 0.064 0.000 1.175 109 A CA 1.025 53.058 52.037 -0.005 0.000 0.627 109 A CB -0.470 18.439 19.000 -0.152 0.000 0.815 109 A HN 0.193 nan 8.150 nan 0.000 0.443 110 V N 0.491 120.351 119.914 -0.090 0.000 2.358 110 V HA -0.234 3.887 4.120 0.001 0.000 0.246 110 V C 2.346 178.234 176.094 -0.344 0.000 1.047 110 V CA 2.405 64.447 62.300 -0.431 0.000 1.035 110 V CB -0.749 30.751 31.823 -0.539 0.000 0.658 110 V HN 0.705 nan 8.190 nan 0.000 0.452 111 D N -0.432 119.868 120.400 -0.167 0.000 2.123 111 D HA -0.246 4.395 4.640 0.001 0.000 0.196 111 D C 1.932 178.191 176.300 -0.068 0.000 0.992 111 D CA 1.462 55.397 54.000 -0.107 0.000 0.833 111 D CB -0.201 40.572 40.800 -0.044 0.000 0.954 111 D HN 0.356 nan 8.370 nan 0.000 0.455 112 F N 0.816 120.691 119.950 -0.125 0.000 2.102 112 F HA -0.088 4.440 4.527 0.002 0.000 0.298 112 F C 2.250 177.995 175.800 -0.091 0.000 1.105 112 F CA 1.802 59.754 58.000 -0.080 0.000 1.239 112 F CB -0.596 38.376 39.000 -0.047 0.000 0.991 112 F HN 0.036 nan 8.300 nan 0.000 0.474 113 A N -0.523 122.301 122.820 0.007 0.000 1.902 113 A HA -0.132 4.189 4.320 0.001 0.000 0.217 113 A C 2.285 179.705 177.584 -0.274 0.000 1.181 113 A CA 1.779 53.765 52.037 -0.085 0.000 0.623 113 A CB -1.364 17.594 19.000 -0.070 0.000 0.818 113 A HN 0.260 nan 8.150 nan 0.000 0.443 114 V N -0.092 119.636 119.914 -0.310 0.000 2.594 114 V HA -0.253 3.868 4.120 0.001 0.000 0.253 114 V C 2.620 178.596 176.094 -0.196 0.000 1.069 114 V CA 2.135 64.297 62.300 -0.230 0.000 1.082 114 V CB -0.790 30.920 31.823 -0.188 0.000 0.680 114 V HN 0.528 nan 8.190 nan 0.000 0.469 115 R N -0.650 119.714 120.500 -0.227 0.000 2.075 115 R HA -0.141 4.200 4.340 0.001 0.000 0.232 115 R C 2.401 178.587 176.300 -0.190 0.000 1.126 115 R CA 1.193 57.170 56.100 -0.206 0.000 0.963 115 R CB -0.244 29.885 30.300 -0.284 0.000 0.858 115 R HN 0.458 nan 8.270 nan 0.000 0.435 116 Q N 0.077 119.733 119.800 -0.240 0.000 2.224 116 Q HA -0.066 4.275 4.340 0.001 0.000 0.203 116 Q C 2.195 178.118 176.000 -0.128 0.000 0.970 116 Q CA 1.012 56.744 55.803 -0.119 0.000 0.865 116 Q CB -0.062 28.676 28.738 0.000 0.000 0.922 116 Q HN 0.210 nan 8.270 nan 0.000 0.445 117 V N 0.965 120.655 119.914 -0.374 0.000 2.379 117 V HA -0.208 3.913 4.120 0.001 0.000 0.245 117 V C 2.290 178.410 176.094 0.043 0.000 1.044 117 V CA 1.773 63.863 62.300 -0.350 0.000 1.036 117 V CB -0.474 31.119 31.823 -0.383 0.000 0.664 117 V HN 0.398 nan 8.190 nan 0.000 0.453 118 E N 0.463 120.666 120.200 0.005 0.000 2.160 118 E HA -0.245 4.106 4.350 0.001 0.000 0.195 118 E C 2.158 178.792 176.600 0.058 0.000 0.991 118 E CA 1.261 57.684 56.400 0.039 0.000 0.810 118 E CB -0.194 29.499 29.700 -0.012 0.000 0.742 118 E HN 0.588 nan 8.360 nan 0.000 0.466 119 A N 0.572 123.424 122.820 0.053 0.000 2.070 119 A HA -0.113 4.208 4.320 0.001 0.000 0.220 119 A C 1.978 179.631 177.584 0.116 0.000 1.159 119 A CA 0.819 52.895 52.037 0.065 0.000 0.656 119 A CB -0.348 18.686 19.000 0.057 0.000 0.800 119 A HN 0.307 nan 8.150 nan 0.000 0.453 120 L N -0.594 120.750 121.223 0.201 0.000 2.558 120 L HA 0.155 4.496 4.340 0.001 0.000 0.225 120 L C 1.401 178.475 176.870 0.340 0.000 1.128 120 L CA -0.118 54.882 54.840 0.267 0.000 0.868 120 L CB -0.515 41.721 42.059 0.295 0.000 1.006 120 L HN 0.370 nan 8.230 nan 0.000 0.454 121 A N 0.991 123.919 122.820 0.180 0.000 2.580 121 A HA 0.268 4.589 4.320 0.001 0.000 0.244 121 A C 0.542 178.119 177.584 -0.012 0.000 1.045 121 A CA 0.731 52.713 52.037 -0.092 0.000 0.761 121 A CB -0.134 18.774 19.000 -0.153 0.000 0.962 121 A HN 0.417 nan 8.150 nan 0.000 0.512 122 S N 1.070 116.749 115.700 -0.035 0.000 2.588 122 S HA 0.785 5.255 4.470 0.001 0.000 0.269 122 S C -0.552 174.029 174.600 -0.031 0.000 1.157 122 S CA -0.192 58.002 58.200 -0.009 0.000 0.824 122 S CB 1.730 64.960 63.200 0.050 0.000 1.126 122 S HN 1.191 nan 8.310 nan 0.000 0.464 123 T N 0.155 114.663 114.554 -0.077 0.000 2.906 123 T HA 0.605 4.956 4.350 0.001 0.000 0.295 123 T C -1.194 173.452 174.700 -0.090 0.000 1.075 123 T CA -0.694 61.360 62.100 -0.076 0.000 1.005 123 T CB 1.584 70.385 68.868 -0.111 0.000 1.136 123 T HN 0.731 nan 8.240 nan 0.000 0.498 124 R N 2.340 122.816 120.500 -0.040 0.000 2.198 124 R HA 0.594 4.935 4.340 0.001 0.000 0.339 124 R C -1.047 175.231 176.300 -0.037 0.000 1.020 124 R CA -0.370 55.713 56.100 -0.028 0.000 0.864 124 R CB 0.760 31.066 30.300 0.010 0.000 1.105 124 R HN 0.340 nan 8.270 nan 0.000 0.463 125 V N 8.027 127.907 119.914 -0.055 0.000 2.266 125 V HA 0.255 4.376 4.120 0.001 0.000 0.271 125 V C -0.065 176.028 176.094 -0.001 0.000 1.032 125 V CA -0.838 61.446 62.300 -0.028 0.000 0.806 125 V CB 0.969 32.762 31.823 -0.050 0.000 1.052 125 V HN 0.798 nan 8.190 nan 0.000 0.449 126 M N 5.556 125.163 119.600 0.010 0.000 2.292 126 M HA 0.426 4.907 4.480 0.001 0.000 0.342 126 M C 0.451 176.762 176.300 0.019 0.000 1.538 126 M CA 0.159 55.467 55.300 0.014 0.000 1.163 126 M CB 0.278 32.888 32.600 0.016 0.000 1.823 126 M HN 0.619 nan 8.290 nan 0.000 0.462 131 S N 1.730 117.438 115.700 0.012 0.000 2.624 131 S HA 0.522 4.993 4.470 0.001 0.000 0.263 131 S C -0.258 174.346 174.600 0.008 0.000 1.287 131 S CA -0.351 57.856 58.200 0.011 0.000 0.990 131 S CB 0.672 63.880 63.200 0.014 0.000 0.950 131 S HN 0.608 nan 8.310 nan 0.000 0.561 132 E N -0.973 119.228 120.200 0.002 0.000 2.388 132 E HA 0.382 4.733 4.350 0.001 0.000 0.280 132 E C -1.765 174.827 176.600 -0.014 0.000 1.019 132 E CA -0.916 55.484 56.400 -0.001 0.000 0.806 132 E CB 0.642 30.342 29.700 -0.000 0.000 1.246 132 E HN 0.313 nan 8.360 nan 0.000 0.443 133 T N 1.424 115.973 114.554 -0.008 0.000 2.806 133 T HA 0.442 4.793 4.350 0.001 0.000 0.290 133 T C -0.619 174.062 174.700 -0.032 0.000 0.966 133 T CA -0.468 61.622 62.100 -0.016 0.000 1.060 133 T CB 1.017 69.892 68.868 0.011 0.000 0.927 133 T HN 0.315 nan 8.240 nan 0.000 0.485 134 V N 4.969 124.837 119.914 -0.076 0.000 2.487 134 V HA 0.355 4.476 4.120 0.001 0.000 0.298 134 V C 0.193 176.245 176.094 -0.069 0.000 1.028 134 V CA -0.980 61.270 62.300 -0.084 0.000 0.860 134 V CB 1.634 33.356 31.823 -0.168 0.000 0.991 134 V HN 0.778 nan 8.190 nan 0.000 0.427 135 L N 3.582 124.796 121.223 -0.015 0.000 2.525 135 L HA 0.110 4.451 4.340 0.001 0.000 0.278 135 L C 1.341 178.214 176.870 0.004 0.000 1.218 135 L CA 0.629 55.473 54.840 0.007 0.000 0.878 135 L CB 0.560 42.634 42.059 0.025 0.000 1.127 135 L HN 0.760 nan 8.230 nan 0.000 0.492 136 T N 0.616 115.170 114.554 -0.000 0.000 3.019 136 T HA 0.136 4.486 4.350 0.001 0.000 0.247 136 T C 1.219 175.916 174.700 -0.004 0.000 0.992 136 T CA 0.554 62.655 62.100 0.002 0.000 1.036 136 T CB 0.307 69.159 68.868 -0.026 0.000 1.063 136 T HN 0.974 nan 8.240 nan 0.000 0.476 137 G N 3.431 112.229 108.800 -0.004 0.000 2.166 137 G HA2 -0.243 3.718 3.960 0.001 0.000 0.260 137 G HA3 -0.243 3.718 3.960 0.001 0.000 0.260 137 G C -0.098 174.794 174.900 -0.014 0.000 0.986 137 G CA 0.499 45.597 45.100 -0.002 0.000 0.683 137 G HN 0.742 nan 8.290 nan 0.000 0.527 138 N N -0.848 117.837 118.700 -0.025 0.000 2.277 138 N HA 0.745 5.486 4.740 0.001 0.000 0.286 138 N C -0.924 174.583 175.510 -0.005 0.000 1.140 138 N CA -0.797 52.247 53.050 -0.009 0.000 0.799 138 N CB 2.201 40.684 38.487 -0.006 0.000 1.596 138 N HN 0.238 nan 8.380 nan 0.000 0.473 139 L N 0.091 121.329 121.223 0.025 0.000 2.409 139 L HA 0.594 4.935 4.340 0.001 0.000 0.255 139 L C -0.945 175.982 176.870 0.095 0.000 1.027 139 L CA -1.209 53.649 54.840 0.030 0.000 0.834 139 L CB 2.537 44.580 42.059 -0.028 0.000 1.426 139 L HN 0.295 nan 8.230 nan 0.000 0.411 140 V N 1.818 121.799 119.914 0.111 0.000 2.409 140 V HA 0.567 4.687 4.120 0.001 0.000 0.291 140 V C -0.196 176.022 176.094 0.208 0.000 1.020 140 V CA -0.252 62.126 62.300 0.129 0.000 0.848 140 V CB 1.475 33.322 31.823 0.041 0.000 0.990 140 V HN 0.634 nan 8.190 nan 0.000 0.430 141 M N 3.475 123.235 119.600 0.268 0.000 2.572 141 M HA 0.859 5.340 4.480 0.001 0.000 0.299 141 M C -0.608 175.835 176.300 0.238 0.000 1.205 141 M CA -0.621 54.824 55.300 0.242 0.000 0.876 141 M CB 2.697 35.371 32.600 0.123 0.000 1.728 141 M HN 0.633 nan 8.290 nan 0.000 0.458 142 A N 2.951 125.760 122.820 -0.019 0.000 2.353 142 A HA 0.810 5.131 4.320 0.001 0.000 0.299 142 A C -1.291 175.895 177.584 -0.664 0.000 1.089 142 A CA -0.664 51.027 52.037 -0.578 0.000 0.736 142 A CB 0.894 19.416 19.000 -0.797 0.000 1.195 142 A HN 0.831 nan 8.150 nan 0.000 0.447 143 L N 2.347 123.102 121.223 -0.780 0.000 2.296 143 L HA 0.633 4.974 4.340 0.001 0.000 0.286 143 L C -1.308 175.069 176.870 -0.821 0.000 1.023 143 L CA -0.272 54.236 54.840 -0.553 0.000 0.812 143 L CB 1.014 42.888 42.059 -0.307 0.000 1.223 143 L HN 0.652 nan 8.230 nan 0.000 0.421 144 F N 1.237 121.051 119.950 -0.225 0.000 2.529 144 F HA 0.414 4.942 4.527 0.002 0.000 0.320 144 F C 0.209 175.905 175.800 -0.173 0.000 1.118 144 F CA -0.885 56.978 58.000 -0.228 0.000 0.915 144 F CB 1.563 40.425 39.000 -0.230 0.000 1.161 144 F HN 0.389 nan 8.300 nan 0.000 0.445 145 N N 2.051 120.761 118.700 0.016 0.000 2.438 145 N HA 0.326 5.067 4.740 0.001 0.000 0.282 145 N C -0.878 174.712 175.510 0.134 0.000 1.037 145 N CA -0.470 52.576 53.050 -0.006 0.000 0.942 145 N CB 0.717 39.195 38.487 -0.015 0.000 1.136 145 N HN 0.712 nan 8.380 nan 0.000 0.481 146 H N -0.802 118.143 119.070 -0.209 0.000 2.771 146 H HA 0.237 4.794 4.556 0.001 0.000 0.367 146 H C -0.255 174.927 175.328 -0.242 0.000 1.172 146 H CA -0.777 55.161 56.048 -0.185 0.000 1.186 146 H CB 1.971 31.630 29.762 -0.173 0.000 1.790 146 H HN 0.565 nan 8.280 nan 0.000 0.556 147 D N -0.860 119.648 120.400 0.180 0.000 2.500 147 D HA 0.091 4.732 4.640 0.001 0.000 0.217 147 D C -0.384 176.150 176.300 0.390 0.000 1.159 147 D CA 0.018 54.162 54.000 0.239 0.000 0.828 147 D CB 0.666 41.612 40.800 0.245 0.000 1.039 147 D HN 0.212 nan 8.370 nan 0.000 0.512 148 T N 0.206 115.051 114.554 0.485 0.000 2.861 148 T HA 0.585 4.936 4.350 0.001 0.000 0.287 148 T C -0.085 174.822 174.700 0.345 0.000 1.003 148 T CA -0.722 61.649 62.100 0.452 0.000 0.977 148 T CB 1.890 71.010 68.868 0.419 0.000 0.996 148 T HN 0.182 nan 8.240 nan 0.000 0.448 149 S N 2.248 118.063 115.700 0.192 0.000 2.686 149 S HA 0.370 4.840 4.470 0.001 0.000 0.270 149 S C 1.216 175.881 174.600 0.108 0.000 1.194 149 S CA -0.872 57.367 58.200 0.065 0.000 0.990 149 S CB 0.852 64.053 63.200 0.003 0.000 1.029 149 S HN 0.675 nan 8.310 nan 0.000 0.560 150 R N -0.016 120.522 120.500 0.062 0.000 2.189 150 R HA -0.009 4.332 4.340 0.001 0.000 0.223 150 R C 0.350 176.695 176.300 0.074 0.000 1.092 150 R CA 1.332 57.475 56.100 0.071 0.000 0.989 150 R CB -0.348 29.976 30.300 0.041 0.000 0.876 150 R HN 0.612 nan 8.270 nan 0.000 0.457 151 D N -0.019 120.425 120.400 0.075 0.000 2.339 151 D HA -0.004 4.637 4.640 0.001 0.000 0.217 151 D C 0.153 176.536 176.300 0.138 0.000 1.050 151 D CA 0.261 54.310 54.000 0.082 0.000 0.856 151 D CB 0.454 41.287 40.800 0.056 0.000 0.922 151 D HN -0.049 nan 8.370 nan 0.000 0.518 152 Q N -0.165 119.751 119.800 0.193 0.000 2.506 152 Q HA -0.145 4.196 4.340 0.001 0.000 0.268 152 Q C -0.507 175.816 176.000 0.538 0.000 1.002 152 Q CA 0.791 56.793 55.803 0.332 0.000 1.052 152 Q CB -1.434 27.453 28.738 0.248 0.000 1.383 152 Q HN 0.410 nan 8.270 nan 0.000 0.537 153 E N 0.113 120.476 120.200 0.271 0.000 2.227 153 E HA 0.491 4.842 4.350 0.001 0.000 0.268 153 E C -2.323 174.031 176.600 -0.411 0.000 0.990 153 E CA -2.214 54.164 56.400 -0.037 0.000 0.856 153 E CB 0.765 30.450 29.700 -0.025 0.000 1.159 153 E HN -0.113 nan 8.360 nan 0.000 0.401 154 P HA 0.029 nan 4.420 nan 0.000 0.267 154 P C -0.785 176.291 177.300 -0.374 0.000 1.209 154 P CA 0.477 62.972 63.100 -1.009 0.000 0.763 154 P CB 0.316 31.317 31.700 -1.164 0.000 0.816 155 Q N 3.290 123.025 119.800 -0.110 0.000 2.444 155 Q HA 0.319 4.660 4.340 0.001 0.000 0.239 155 Q C -1.715 174.394 176.000 0.182 0.000 0.853 155 Q CA -0.842 54.967 55.803 0.009 0.000 0.856 155 Q CB 0.968 29.715 28.738 0.016 0.000 1.413 155 Q HN 0.245 nan 8.270 nan 0.000 0.437 156 L N 6.359 127.598 121.223 0.026 0.000 2.361 156 L HA 0.395 4.736 4.340 0.001 0.000 0.278 156 L C -1.148 175.694 176.870 -0.048 0.000 1.113 156 L CA 0.564 55.355 54.840 -0.081 0.000 0.849 156 L CB 0.275 42.185 42.059 -0.247 0.000 1.155 156 L HN 0.635 nan 8.230 nan 0.000 0.452 157 H N 1.422 120.416 119.070 -0.128 0.000 3.046 157 H HA 0.506 5.063 4.556 0.001 0.000 0.363 157 H C -1.341 173.996 175.328 0.016 0.000 1.203 157 H CA -0.906 55.110 56.048 -0.053 0.000 1.169 157 H CB 0.994 30.712 29.762 -0.072 0.000 1.851 157 H HN 0.432 nan 8.280 nan 0.000 0.546 158 T N 2.608 117.255 114.554 0.155 0.000 2.779 158 T HA 0.203 4.554 4.350 0.001 0.000 0.280 158 T C -0.319 174.413 174.700 0.053 0.000 0.987 158 T CA -0.628 61.531 62.100 0.098 0.000 0.966 158 T CB 0.525 69.510 68.868 0.194 0.000 0.933 158 T HN 0.460 nan 8.240 nan 0.000 0.442 159 H N 2.246 121.392 119.070 0.127 0.000 2.761 159 H HA 0.415 4.972 4.556 0.002 0.000 0.284 159 H C 0.045 175.449 175.328 0.126 0.000 1.105 159 H CA -0.393 55.773 56.048 0.196 0.000 1.352 159 H CB 0.642 30.580 29.762 0.293 0.000 1.423 159 H HN 0.694 nan 8.280 nan 0.000 0.464 160 A N 5.403 128.369 122.820 0.245 0.000 2.650 160 A HA 0.289 4.610 4.320 0.001 0.000 0.320 160 A C 0.294 177.981 177.584 0.172 0.000 1.466 160 A CA -0.582 51.559 52.037 0.172 0.000 1.099 160 A CB -0.268 18.886 19.000 0.256 0.000 1.136 160 A HN 0.435 nan 8.150 nan 0.000 0.532 161 V N 3.643 123.624 119.914 0.112 0.000 2.455 161 V HA 0.142 4.263 4.120 0.001 0.000 0.273 161 V C 0.164 176.384 176.094 0.210 0.000 1.045 161 V CA -0.169 62.221 62.300 0.149 0.000 0.976 161 V CB 1.203 33.090 31.823 0.106 0.000 0.993 161 V HN 0.508 nan 8.190 nan 0.000 0.475 162 V N 5.640 125.699 119.914 0.243 0.000 2.311 162 V HA 0.523 4.643 4.120 0.001 0.000 0.275 162 V C 0.768 176.991 176.094 0.214 0.000 1.022 162 V CA -0.581 61.867 62.300 0.247 0.000 0.830 162 V CB 1.123 33.148 31.823 0.336 0.000 1.012 162 V HN 0.990 nan 8.190 nan 0.000 0.452 163 A N 3.901 126.828 122.820 0.179 0.000 2.483 163 A HA 0.163 4.484 4.320 0.001 0.000 0.238 163 A C 0.783 178.428 177.584 0.102 0.000 1.070 163 A CA -0.029 52.080 52.037 0.120 0.000 0.770 163 A CB -0.134 18.933 19.000 0.111 0.000 1.008 163 A HN 0.853 nan 8.150 nan 0.000 0.497 164 N N 0.641 119.383 118.700 0.069 0.000 3.254 164 N HA 0.289 5.030 4.740 0.001 0.000 0.308 164 N C -0.578 175.026 175.510 0.156 0.000 1.281 164 N CA 0.511 53.593 53.050 0.054 0.000 1.212 164 N CB -0.475 37.916 38.487 -0.160 0.000 1.478 164 N HN 0.794 nan 8.380 nan 0.000 0.548 165 V N -1.981 118.016 119.914 0.137 0.000 3.147 165 V HA 0.859 4.980 4.120 0.001 0.000 0.306 165 V C -0.543 175.687 176.094 0.226 0.000 1.209 165 V CA -0.668 61.747 62.300 0.191 0.000 1.023 165 V CB 1.742 33.632 31.823 0.112 0.000 1.059 165 V HN 0.134 nan 8.190 nan 0.000 0.435 166 T N 1.724 116.488 114.554 0.350 0.000 3.087 166 T HA 0.316 4.667 4.350 0.001 0.000 0.351 166 T C -1.558 173.228 174.700 0.143 0.000 1.520 166 T CA -0.328 61.930 62.100 0.264 0.000 1.111 166 T CB 1.892 70.792 68.868 0.053 0.000 1.353 166 T HN 1.230 nan 8.240 nan 0.000 0.481 167 Q N 3.140 122.816 119.800 -0.206 0.000 2.294 167 Q HA 0.331 4.672 4.340 0.001 0.000 0.257 167 Q C -0.959 174.909 176.000 -0.219 0.000 0.955 167 Q CA -0.484 54.971 55.803 -0.579 0.000 0.936 167 Q CB 0.467 28.515 28.738 -1.149 0.000 1.188 167 Q HN 0.702 nan 8.270 nan 0.000 0.420 168 H N 5.009 123.925 119.070 -0.258 0.000 2.744 168 H HA 0.142 4.698 4.556 0.001 0.000 0.339 168 H C -0.628 174.608 175.328 -0.153 0.000 1.004 168 H CA -0.504 55.450 56.048 -0.157 0.000 1.257 168 H CB 0.828 30.538 29.762 -0.086 0.000 1.552 168 H HN 0.882 nan 8.280 nan 0.000 0.522 169 N N 3.351 121.732 118.700 -0.532 0.000 2.714 169 N HA -0.219 4.522 4.740 0.001 0.000 0.252 169 N C 1.158 176.492 175.510 -0.293 0.000 1.014 169 N CA 1.868 54.651 53.050 -0.446 0.000 0.735 169 N CB -1.132 37.002 38.487 -0.588 0.000 0.924 169 N HN 1.109 nan 8.380 nan 0.000 0.540 170 G N -2.011 106.617 108.800 -0.286 0.000 2.417 170 G HA2 -0.328 3.633 3.960 0.001 0.000 0.233 170 G HA3 -0.328 3.633 3.960 0.001 0.000 0.233 170 G C -0.108 174.602 174.900 -0.316 0.000 1.103 170 G CA 0.513 45.452 45.100 -0.268 0.000 0.647 170 G HN 0.446 nan 8.290 nan 0.000 0.512 171 E N -0.008 120.045 120.200 -0.244 0.000 2.313 171 E HA 0.468 4.819 4.350 0.001 0.000 0.272 171 E C -0.504 175.974 176.600 -0.203 0.000 1.038 171 E CA -0.751 55.552 56.400 -0.163 0.000 0.863 171 E CB 0.617 30.295 29.700 -0.036 0.000 1.060 171 E HN 0.402 nan 8.360 nan 0.000 0.402 172 W N 2.181 123.485 121.300 0.007 0.000 2.338 172 W HA 0.253 4.914 4.660 0.002 0.000 0.307 172 W C 0.708 177.243 176.519 0.027 0.000 1.167 172 W CA -0.307 57.044 57.345 0.010 0.000 1.208 172 W CB 0.800 30.253 29.460 -0.011 0.000 1.228 172 W HN 0.085 nan 8.180 nan 0.000 0.499 173 K N 1.032 121.588 120.400 0.259 0.000 2.395 173 K HA 0.542 4.863 4.320 0.001 0.000 0.245 173 K C 0.026 176.735 176.600 0.181 0.000 1.017 173 K CA -1.076 55.319 56.287 0.180 0.000 0.852 173 K CB 1.524 34.095 32.500 0.119 0.000 1.311 173 K HN 0.358 nan 8.250 nan 0.000 0.452 174 T N -1.274 113.369 114.554 0.149 0.000 2.868 174 T HA 0.321 4.672 4.350 0.001 0.000 0.292 174 T C 0.548 175.304 174.700 0.093 0.000 1.028 174 T CA -0.759 61.423 62.100 0.136 0.000 1.059 174 T CB 0.309 69.243 68.868 0.111 0.000 0.991 174 T HN 0.301 nan 8.240 nan 0.000 0.531 175 L N 1.817 123.094 121.223 0.090 0.000 2.439 175 L HA 0.258 4.599 4.340 0.001 0.000 0.269 175 L C 1.262 178.205 176.870 0.121 0.000 1.179 175 L CA -0.580 54.304 54.840 0.073 0.000 0.828 175 L CB 0.925 43.037 42.059 0.088 0.000 1.106 175 L HN 0.818 nan 8.230 nan 0.000 0.467 176 S N 1.049 116.816 115.700 0.111 0.000 2.549 176 S HA 0.126 4.596 4.470 0.001 0.000 0.286 176 S C -0.185 174.503 174.600 0.146 0.000 1.314 176 S CA -0.413 57.854 58.200 0.112 0.000 1.062 176 S CB 0.148 63.404 63.200 0.093 0.000 0.865 176 S HN 0.575 nan 8.310 nan 0.000 0.498 177 S N 3.754 119.519 115.700 0.109 0.000 2.779 177 S HA 0.333 4.804 4.470 0.001 0.000 0.293 177 S C -1.425 173.220 174.600 0.076 0.000 1.150 177 S CA -0.839 57.427 58.200 0.109 0.000 1.057 177 S CB 1.324 64.596 63.200 0.120 0.000 1.021 177 S HN 0.765 nan 8.310 nan 0.000 0.485 178 D N 1.840 122.280 120.400 0.067 0.000 2.389 178 D HA 0.348 4.988 4.640 0.001 0.000 0.256 178 D C 0.575 176.903 176.300 0.047 0.000 1.239 178 D CA -0.489 53.541 54.000 0.049 0.000 0.925 178 D CB 0.979 41.803 40.800 0.040 0.000 1.145 178 D HN 0.232 nan 8.370 nan 0.000 0.542 179 K N 1.908 122.335 120.400 0.046 0.000 2.025 179 K HA -0.083 4.237 4.320 0.001 0.000 0.207 179 K C 1.940 178.556 176.600 0.027 0.000 1.049 179 K CA 1.774 58.085 56.287 0.040 0.000 0.933 179 K CB -0.048 32.474 32.500 0.037 0.000 0.714 179 K HN 0.373 nan 8.250 nan 0.000 0.438 180 V N -1.866 118.062 119.914 0.023 0.000 2.223 180 V HA -0.049 4.072 4.120 0.001 0.000 0.244 180 V C 2.051 178.154 176.094 0.014 0.000 1.045 180 V CA 2.063 64.373 62.300 0.016 0.000 1.000 180 V CB -1.450 30.382 31.823 0.015 0.000 0.635 180 V HN 0.293 nan 8.190 nan 0.000 0.445 181 G N -1.614 107.196 108.800 0.017 0.000 2.813 181 G HA2 0.028 3.989 3.960 0.001 0.000 0.209 181 G HA3 0.028 3.989 3.960 0.001 0.000 0.209 181 G C 0.883 175.793 174.900 0.016 0.000 1.150 181 G CA 0.220 45.329 45.100 0.014 0.000 0.785 181 G HN 0.660 nan 8.290 nan 0.000 0.535 182 K N -0.094 120.319 120.400 0.021 0.000 3.077 182 K HA -0.205 4.116 4.320 0.001 0.000 0.264 182 K C 1.311 177.923 176.600 0.020 0.000 1.008 182 K CA 0.880 57.181 56.287 0.024 0.000 0.740 182 K CB -1.860 30.650 32.500 0.017 0.000 1.273 182 K HN 0.581 nan 8.250 nan 0.000 0.477 183 T N -3.421 111.148 114.554 0.025 0.000 3.069 183 T HA 0.173 4.524 4.350 0.001 0.000 0.252 183 T C 1.028 175.752 174.700 0.040 0.000 1.053 183 T CA 0.185 62.301 62.100 0.026 0.000 0.964 183 T CB 0.625 69.507 68.868 0.024 0.000 1.005 183 T HN 0.325 nan 8.240 nan 0.000 0.532 184 G N 0.510 109.337 108.800 0.044 0.000 2.606 184 G HA2 0.387 4.348 3.960 0.001 0.000 0.252 184 G HA3 0.387 4.348 3.960 0.001 0.000 0.252 184 G C 0.297 175.240 174.900 0.071 0.000 1.206 184 G CA -0.614 44.529 45.100 0.071 0.000 0.861 184 G HN 0.149 nan 8.290 nan 0.000 0.561 185 F N 1.792 121.720 119.950 -0.036 0.000 2.046 185 F HA -0.147 4.380 4.527 0.001 0.000 0.297 185 F C 2.249 177.951 175.800 -0.163 0.000 1.123 185 F CA 1.797 59.756 58.000 -0.069 0.000 1.199 185 F CB -0.255 38.713 39.000 -0.054 0.000 0.972 185 F HN 0.289 nan 8.300 nan 0.000 0.474 186 I N 1.029 121.310 120.570 -0.481 0.000 2.286 186 I HA -0.236 3.935 4.170 0.001 0.000 0.248 186 I C 1.998 177.779 176.117 -0.561 0.000 1.115 186 I CA 1.641 62.445 61.300 -0.826 0.000 1.392 186 I CB -0.758 36.795 38.000 -0.744 0.000 1.065 186 I HN 0.204 nan 8.210 nan 0.000 0.418 187 E N 0.435 120.523 120.200 -0.187 0.000 2.077 187 E HA -0.166 4.185 4.350 0.001 0.000 0.193 187 E C 2.042 178.606 176.600 -0.060 0.000 0.989 187 E CA 1.214 57.620 56.400 0.010 0.000 0.800 187 E CB -0.429 29.297 29.700 0.042 0.000 0.746 187 E HN 0.468 nan 8.360 nan 0.000 0.452 188 N N 0.041 118.662 118.700 -0.133 0.000 2.309 188 N HA -0.099 4.642 4.740 0.001 0.000 0.182 188 N C 1.642 177.060 175.510 -0.153 0.000 1.018 188 N CA 0.738 53.722 53.050 -0.109 0.000 0.876 188 N CB 0.130 38.581 38.487 -0.060 0.000 0.972 188 N HN 0.048 nan 8.380 nan 0.000 0.434 189 V N 0.395 120.118 119.914 -0.320 0.000 2.323 189 V HA -0.189 3.932 4.120 0.001 0.000 0.244 189 V C 1.722 177.721 176.094 -0.158 0.000 1.041 189 V CA 1.239 63.386 62.300 -0.255 0.000 1.025 189 V CB -0.728 30.723 31.823 -0.620 0.000 0.656 189 V HN 0.264 nan 8.190 nan 0.000 0.451 190 Y N 0.575 120.780 120.300 -0.159 0.000 2.128 190 Y HA -0.285 4.265 4.550 0.001 0.000 0.284 190 Y C 2.561 178.389 175.900 -0.120 0.000 1.154 190 Y CA 1.199 59.227 58.100 -0.120 0.000 1.149 190 Y CB -0.433 37.962 38.460 -0.109 0.000 0.976 190 Y HN 0.247 nan 8.280 nan 0.000 0.505 191 A N -0.210 122.634 122.820 0.041 0.000 2.125 191 A HA -0.148 4.173 4.320 0.001 0.000 0.219 191 A C 1.459 178.966 177.584 -0.129 0.000 1.156 191 A CA 1.536 53.550 52.037 -0.039 0.000 0.671 191 A CB -0.352 18.623 19.000 -0.042 0.000 0.794 191 A HN 0.483 nan 8.150 nan 0.000 0.459 192 N N -1.275 117.298 118.700 -0.212 0.000 2.200 192 N HA 0.030 4.770 4.740 0.001 0.000 0.224 192 N C 1.300 176.572 175.510 -0.398 0.000 1.179 192 N CA 0.146 52.926 53.050 -0.451 0.000 0.877 192 N CB 0.277 38.230 38.487 -0.889 0.000 1.072 192 N HN 0.685 nan 8.380 nan 0.000 0.519 193 Q N 1.298 121.020 119.800 -0.131 0.000 2.029 193 Q HA -0.136 4.205 4.340 0.001 0.000 0.209 193 Q C 1.845 177.822 176.000 -0.039 0.000 0.999 193 Q CA 1.596 57.391 55.803 -0.013 0.000 0.857 193 Q CB -0.000 28.751 28.738 0.022 0.000 0.926 193 Q HN 0.331 nan 8.270 nan 0.000 0.415 194 I N 0.288 120.789 120.570 -0.115 0.000 2.163 194 I HA -0.321 3.850 4.170 0.001 0.000 0.243 194 I C 2.437 178.490 176.117 -0.107 0.000 1.085 194 I CA 1.120 62.318 61.300 -0.171 0.000 1.347 194 I CB -0.434 37.354 38.000 -0.353 0.000 1.044 194 I HN 0.331 nan 8.210 nan 0.000 0.408 195 A N 0.481 123.212 122.820 -0.148 0.000 1.902 195 A HA -0.211 4.110 4.320 0.001 0.000 0.217 195 A C 2.226 179.851 177.584 0.069 0.000 1.181 195 A CA 1.509 53.487 52.037 -0.098 0.000 0.623 195 A CB -1.087 17.776 19.000 -0.229 0.000 0.818 195 A HN 0.394 nan 8.150 nan 0.000 0.443 196 F N -0.081 119.922 119.950 0.089 0.000 2.146 196 F HA -0.089 4.438 4.527 0.001 0.000 0.298 196 F C 2.713 178.683 175.800 0.283 0.000 1.096 196 F CA 0.473 58.581 58.000 0.180 0.000 1.275 196 F CB -0.409 38.683 39.000 0.154 0.000 1.008 196 F HN 0.372 nan 8.300 nan 0.000 0.480 197 G N -0.248 108.775 108.800 0.372 0.000 2.432 197 G HA2 -0.228 3.733 3.960 0.001 0.000 0.219 197 G HA3 -0.228 3.733 3.960 0.001 0.000 0.219 197 G C 1.766 176.894 174.900 0.381 0.000 1.135 197 G CA 0.263 45.568 45.100 0.342 0.000 0.767 197 G HN 0.075 nan 8.290 nan 0.000 0.550 198 R N 0.217 120.879 120.500 0.271 0.000 2.066 198 R HA 0.127 4.468 4.340 0.001 0.000 0.232 198 R C 2.470 178.932 176.300 0.270 0.000 1.131 198 R CA 0.861 57.104 56.100 0.237 0.000 0.955 198 R CB -0.848 29.545 30.300 0.155 0.000 0.851 198 R HN 0.436 nan 8.270 nan 0.000 0.432 199 L N 0.341 121.752 121.223 0.314 0.000 2.012 199 L HA -0.247 4.094 4.340 0.001 0.000 0.210 199 L C 2.455 179.512 176.870 0.312 0.000 1.073 199 L CA 1.856 56.888 54.840 0.321 0.000 0.748 199 L CB -0.555 41.754 42.059 0.417 0.000 0.891 199 L HN 0.223 nan 8.230 nan 0.000 0.431 200 Y N 0.621 121.085 120.300 0.273 0.000 2.145 200 Y HA -0.280 4.271 4.550 0.002 0.000 0.286 200 Y C 2.671 178.696 175.900 0.209 0.000 1.145 200 Y CA 1.688 59.910 58.100 0.203 0.000 1.148 200 Y CB -0.334 38.296 38.460 0.283 0.000 0.981 200 Y HN 0.031 nan 8.280 nan 0.000 0.507 201 R N 0.211 120.738 120.500 0.044 0.000 2.081 201 R HA -0.194 4.147 4.340 0.001 0.000 0.235 201 R C 2.427 178.852 176.300 0.208 0.000 1.131 201 R CA 1.743 57.893 56.100 0.083 0.000 0.960 201 R CB -0.362 30.127 30.300 0.315 0.000 0.856 201 R HN 0.573 nan 8.270 nan 0.000 0.436 202 E N 0.700 120.978 120.200 0.130 0.000 2.072 202 E HA -0.234 4.117 4.350 0.001 0.000 0.191 202 E C 1.787 178.345 176.600 -0.071 0.000 0.985 202 E CA 1.224 57.645 56.400 0.035 0.000 0.801 202 E CB 0.160 29.885 29.700 0.042 0.000 0.750 202 E HN -0.062 nan 8.360 nan 0.000 0.452 203 K N 0.507 120.844 120.400 -0.104 0.000 2.097 203 K HA -0.119 4.202 4.320 0.001 0.000 0.205 203 K C 2.029 178.527 176.600 -0.170 0.000 1.050 203 K CA 0.773 56.938 56.287 -0.203 0.000 0.938 203 K CB -0.427 31.926 32.500 -0.244 0.000 0.718 203 K HN 0.182 nan 8.250 nan 0.000 0.442 204 L N 0.932 122.053 121.223 -0.169 0.000 2.093 204 L HA -0.041 4.300 4.340 0.001 0.000 0.208 204 L C 1.999 178.875 176.870 0.009 0.000 1.085 204 L CA 1.873 56.664 54.840 -0.080 0.000 0.755 204 L CB -0.638 41.329 42.059 -0.153 0.000 0.904 204 L HN 0.147 nan 8.230 nan 0.000 0.435 205 K N -0.135 120.235 120.400 -0.049 0.000 2.057 205 K HA -0.193 4.128 4.320 0.001 0.000 0.207 205 K C 1.858 178.277 176.600 -0.301 0.000 1.049 205 K CA 1.885 57.911 56.287 -0.435 0.000 0.931 205 K CB -0.178 31.895 32.500 -0.712 0.000 0.714 205 K HN 0.538 nan 8.250 nan 0.000 0.440 206 E N 0.321 120.399 120.200 -0.203 0.000 2.058 206 E HA -0.247 4.104 4.350 0.001 0.000 0.194 206 E C 2.275 178.808 176.600 -0.111 0.000 0.997 206 E CA 1.577 57.883 56.400 -0.158 0.000 0.801 206 E CB -0.109 29.501 29.700 -0.149 0.000 0.746 206 E HN 0.496 nan 8.360 nan 0.000 0.450 207 Q N 0.498 120.246 119.800 -0.087 0.000 2.079 207 Q HA -0.109 4.232 4.340 0.001 0.000 0.200 207 Q C 2.452 178.458 176.000 0.011 0.000 0.974 207 Q CA 1.275 57.057 55.803 -0.035 0.000 0.840 207 Q CB -0.043 28.683 28.738 -0.021 0.000 0.898 207 Q HN 0.130 nan 8.270 nan 0.000 0.430 208 V N 1.591 121.514 119.914 0.014 0.000 2.407 208 V HA -0.237 3.884 4.120 0.001 0.000 0.248 208 V C 1.865 178.029 176.094 0.116 0.000 1.055 208 V CA 1.853 64.208 62.300 0.092 0.000 1.049 208 V CB -0.501 31.360 31.823 0.063 0.000 0.662 208 V HN 0.357 nan 8.190 nan 0.000 0.455 209 E N 0.392 120.579 120.200 -0.022 0.000 2.208 209 E HA -0.078 4.273 4.350 0.001 0.000 0.193 209 E C 2.212 178.797 176.600 -0.026 0.000 0.988 209 E CA 1.057 57.435 56.400 -0.037 0.000 0.828 209 E CB -0.213 29.418 29.700 -0.115 0.000 0.763 209 E HN 0.606 nan 8.360 nan 0.000 0.478 210 A N 0.870 123.677 122.820 -0.021 0.000 2.119 210 A HA -0.011 4.309 4.320 0.001 0.000 0.216 210 A C 1.953 179.531 177.584 -0.011 0.000 1.152 210 A CA 0.481 52.503 52.037 -0.025 0.000 0.708 210 A CB -0.197 18.787 19.000 -0.027 0.000 0.805 210 A HN 0.125 nan 8.150 nan 0.000 0.460 211 L N -1.560 119.683 121.223 0.033 0.000 2.591 211 L HA 0.206 4.546 4.340 0.001 0.000 0.228 211 L C 1.639 178.436 176.870 -0.122 0.000 1.133 211 L CA 0.627 55.483 54.840 0.026 0.000 0.880 211 L CB 0.006 42.186 42.059 0.203 0.000 1.033 211 L HN 0.553 nan 8.230 nan 0.000 0.450 212 G N -1.280 107.453 108.800 -0.111 0.000 2.176 212 G HA2 -0.286 3.675 3.960 0.001 0.000 0.232 212 G HA3 -0.286 3.675 3.960 0.001 0.000 0.232 212 G C -0.024 174.722 174.900 -0.255 0.000 0.986 212 G CA -0.538 44.439 45.100 -0.205 0.000 0.643 212 G HN 0.239 nan 8.290 nan 0.000 0.522 213 Y N 1.312 121.568 120.300 -0.073 0.000 2.301 213 Y HA 0.545 5.096 4.550 0.002 0.000 0.325 213 Y C 1.094 176.958 175.900 -0.060 0.000 1.203 213 Y CA -0.335 57.725 58.100 -0.067 0.000 1.255 213 Y CB 0.732 39.200 38.460 0.013 0.000 1.232 213 Y HN 0.221 nan 8.280 nan 0.000 0.501 214 E N 0.626 120.921 120.200 0.157 0.000 2.283 214 E HA 0.457 4.808 4.350 0.001 0.000 0.267 214 E C -0.646 176.018 176.600 0.106 0.000 1.045 214 E CA -0.688 55.763 56.400 0.084 0.000 0.884 214 E CB 1.401 31.152 29.700 0.085 0.000 1.106 214 E HN 0.641 nan 8.360 nan 0.000 0.408 215 T N -1.503 113.063 114.554 0.019 0.000 2.896 215 T HA 0.571 4.922 4.350 0.001 0.000 0.297 215 T C -0.908 173.827 174.700 0.059 0.000 1.108 215 T CA -0.995 61.118 62.100 0.022 0.000 1.004 215 T CB 1.977 70.631 68.868 -0.358 0.000 1.159 215 T HN 0.495 nan 8.240 nan 0.000 0.499 216 E N 1.064 121.358 120.200 0.157 0.000 2.321 216 E HA 0.476 4.827 4.350 0.001 0.000 0.281 216 E C -1.463 175.251 176.600 0.189 0.000 0.910 216 E CA -0.878 55.600 56.400 0.130 0.000 0.770 216 E CB 2.388 32.157 29.700 0.115 0.000 1.225 216 E HN 0.598 nan 8.360 nan 0.000 0.417 217 V N 4.897 124.896 119.914 0.141 0.000 2.446 217 V HA 0.024 4.145 4.120 0.001 0.000 0.276 217 V C 1.139 177.300 176.094 0.111 0.000 1.030 217 V CA 0.339 62.732 62.300 0.155 0.000 1.033 217 V CB 0.794 32.680 31.823 0.105 0.000 0.993 217 V HN 0.624 nan 8.190 nan 0.000 0.477 218 V N 2.136 122.117 119.914 0.111 0.000 3.528 218 V HA 0.736 4.857 4.120 0.001 0.000 0.294 218 V C 0.679 176.798 176.094 0.042 0.000 1.404 218 V CA 0.751 63.089 62.300 0.063 0.000 1.065 218 V CB -0.031 31.821 31.823 0.049 0.000 0.904 218 V HN 0.862 nan 8.190 nan 0.000 0.435 219 G N 0.716 109.547 108.800 0.051 0.000 2.619 219 G HA2 0.465 4.426 3.960 0.001 0.000 0.305 219 G HA3 0.465 4.426 3.960 0.001 0.000 0.305 219 G C -1.095 173.819 174.900 0.023 0.000 1.330 219 G CA -0.645 44.473 45.100 0.031 0.000 0.789 219 G HN 0.474 nan 8.290 nan 0.000 0.487 220 K N -0.945 119.448 120.400 -0.012 0.000 2.126 220 K HA 0.441 4.762 4.320 0.001 0.000 0.257 220 K C -0.098 176.488 176.600 -0.023 0.000 1.007 220 K CA -0.231 55.988 56.287 -0.114 0.000 0.928 220 K CB 0.502 32.842 32.500 -0.266 0.000 1.013 220 K HN 0.614 nan 8.250 nan 0.000 0.473 221 H N -0.268 118.836 119.070 0.056 0.000 2.899 221 H HA -0.160 4.397 4.556 0.002 0.000 0.282 221 H C 0.948 176.337 175.328 0.102 0.000 1.198 221 H CA 1.115 57.204 56.048 0.069 0.000 1.140 221 H CB -1.826 27.973 29.762 0.062 0.000 1.317 221 H HN 1.208 nan 8.280 nan 0.000 0.375 222 G N -0.567 108.336 108.800 0.172 0.000 2.159 222 G HA2 -0.353 3.608 3.960 0.001 0.000 0.256 222 G HA3 -0.353 3.608 3.960 0.001 0.000 0.256 222 G C 0.534 175.608 174.900 0.289 0.000 0.977 222 G CA 0.338 45.563 45.100 0.209 0.000 0.652 222 G HN 0.315 nan 8.290 nan 0.000 0.531 223 M N 0.376 120.095 119.600 0.198 0.000 2.255 223 M HA 0.209 4.690 4.480 0.001 0.000 0.356 223 M C 0.898 177.313 176.300 0.192 0.000 1.338 223 M CA 0.689 56.059 55.300 0.117 0.000 0.962 223 M CB -0.661 31.973 32.600 0.057 0.000 1.877 223 M HN 0.609 nan 8.290 nan 0.000 0.463 224 W N 1.746 123.070 121.300 0.040 0.000 3.062 224 W HA 0.759 5.420 4.660 0.002 0.000 0.336 224 W C -0.941 175.589 176.519 0.018 0.000 1.224 224 W CA -0.750 56.610 57.345 0.026 0.000 1.159 224 W CB 1.391 30.864 29.460 0.021 0.000 1.454 224 W HN 0.441 nan 8.180 nan 0.000 0.569 225 E N 1.254 121.663 120.200 0.347 0.000 2.416 225 E HA 0.432 4.783 4.350 0.001 0.000 0.273 225 E C -0.834 175.986 176.600 0.366 0.000 0.935 225 E CA -1.318 55.202 56.400 0.199 0.000 0.784 225 E CB 2.626 32.359 29.700 0.056 0.000 1.301 225 E HN 0.437 nan 8.360 nan 0.000 0.454 226 M N 2.299 122.067 119.600 0.280 0.000 2.105 226 M HA 0.294 4.775 4.480 0.001 0.000 0.350 226 M C -2.251 174.180 176.300 0.218 0.000 1.308 226 M CA -1.671 53.812 55.300 0.305 0.000 1.108 226 M CB 0.557 33.350 32.600 0.321 0.000 1.622 226 M HN -0.107 nan 8.290 nan 0.000 0.468 227 P HA 0.045 nan 4.420 nan 0.000 0.265 227 P C 0.869 178.277 177.300 0.180 0.000 1.187 227 P CA 0.873 64.071 63.100 0.164 0.000 0.766 227 P CB 0.604 32.401 31.700 0.163 0.000 0.820 228 G N 0.898 109.724 108.800 0.044 0.000 2.268 228 G HA2 -0.226 3.735 3.960 0.001 0.000 0.240 228 G HA3 -0.226 3.735 3.960 0.001 0.000 0.240 228 G C 0.055 174.670 174.900 -0.475 0.000 1.010 228 G CA -0.061 45.020 45.100 -0.031 0.000 0.618 228 G HN 0.548 nan 8.290 nan 0.000 0.516 229 V N 2.544 122.114 119.914 -0.573 0.000 2.508 229 V HA 0.369 4.489 4.120 0.001 0.000 0.281 229 V C -1.324 174.432 176.094 -0.563 0.000 1.041 229 V CA -0.666 61.086 62.300 -0.913 0.000 1.016 229 V CB 1.246 32.727 31.823 -0.570 0.000 0.984 229 V HN 0.153 nan 8.190 nan 0.000 0.478 230 P HA 0.052 nan 4.420 nan 0.000 0.238 230 P C 1.071 178.323 177.300 -0.080 0.000 1.649 230 P CA 0.247 63.200 63.100 -0.245 0.000 0.960 230 P CB -0.021 31.583 31.700 -0.160 0.000 1.911 231 V N 1.397 121.250 119.914 -0.101 0.000 2.392 231 V HA -0.290 3.831 4.120 0.001 0.000 0.249 231 V C 2.564 178.666 176.094 0.014 0.000 1.059 231 V CA 2.104 64.384 62.300 -0.033 0.000 1.051 231 V CB -0.806 30.977 31.823 -0.067 0.000 0.658 231 V HN 0.455 nan 8.190 nan 0.000 0.455 232 E N 1.762 121.946 120.200 -0.027 0.000 2.114 232 E HA -0.303 4.048 4.350 0.001 0.000 0.199 232 E C 2.167 178.726 176.600 -0.069 0.000 1.008 232 E CA 2.013 58.389 56.400 -0.040 0.000 0.810 232 E CB -0.722 28.949 29.700 -0.048 0.000 0.739 232 E HN 0.547 nan 8.360 nan 0.000 0.456 233 A N 0.586 123.349 122.820 -0.095 0.000 2.076 233 A HA -0.075 4.246 4.320 0.001 0.000 0.220 233 A C 1.254 178.492 177.584 -0.578 0.000 1.160 233 A CA 0.999 52.851 52.037 -0.308 0.000 0.653 233 A CB -0.593 18.198 19.000 -0.349 0.000 0.801 233 A HN 0.271 nan 8.150 nan 0.000 0.455 234 F N -0.053 119.830 119.950 -0.111 0.000 2.908 234 F HA 0.362 4.890 4.527 0.001 0.000 0.328 234 F C 0.149 175.876 175.800 -0.121 0.000 1.211 234 F CA -0.056 57.857 58.000 -0.144 0.000 1.291 234 F CB 0.512 39.369 39.000 -0.239 0.000 0.962 234 F HN -0.094 nan 8.300 nan 0.000 0.505 235 S N -0.054 115.640 115.700 -0.009 0.000 2.572 235 S HA 0.832 5.302 4.470 0.001 0.000 0.274 235 S C -0.137 174.445 174.600 -0.029 0.000 1.150 235 S CA -0.722 57.471 58.200 -0.012 0.000 0.944 235 S CB 1.931 65.123 63.200 -0.013 0.000 1.071 235 S HN 0.575 nan 8.310 nan 0.000 0.479 269 D N 1.191 121.488 120.400 -0.173 0.000 2.476 269 D HA 0.403 5.044 4.640 0.001 0.000 0.251 269 D C -1.843 174.251 176.300 -0.344 0.000 1.291 269 D CA -1.146 52.715 54.000 -0.232 0.000 0.939 269 D CB 2.530 43.217 40.800 -0.188 0.000 1.221 269 D HN 0.236 nan 8.370 nan 0.000 0.567 270 P HA -0.224 nan 4.420 nan 0.000 0.216 270 P C 1.086 177.905 177.300 -0.801 0.000 1.154 270 P CA 1.162 63.834 63.100 -0.713 0.000 0.865 270 P CB 0.684 31.764 31.700 -1.033 0.000 0.789 271 E N 0.216 119.934 120.200 -0.804 0.000 2.077 271 E HA -0.128 4.223 4.350 0.001 0.000 0.193 271 E C 2.157 178.617 176.600 -0.234 0.000 0.989 271 E CA 1.062 57.221 56.400 -0.402 0.000 0.800 271 E CB -1.061 28.502 29.700 -0.228 0.000 0.746 271 E HN 0.252 nan 8.360 nan 0.000 0.452 272 I N 0.324 120.748 120.570 -0.244 0.000 2.286 272 I HA -0.199 3.972 4.170 0.001 0.000 0.245 272 I C 2.565 178.547 176.117 -0.226 0.000 1.104 272 I CA 1.043 62.236 61.300 -0.177 0.000 1.397 272 I CB -0.343 37.571 38.000 -0.144 0.000 1.072 272 I HN 0.127 nan 8.210 nan 0.000 0.417 273 K N 1.251 121.451 120.400 -0.334 0.000 2.032 273 K HA -0.249 4.071 4.320 0.001 0.000 0.209 273 K C 2.283 178.447 176.600 -0.727 0.000 1.048 273 K CA 1.733 57.715 56.287 -0.508 0.000 0.927 273 K CB -0.123 32.021 32.500 -0.593 0.000 0.712 273 K HN 0.200 nan 8.250 nan 0.000 0.441 274 M N 0.234 119.502 119.600 -0.554 0.000 2.117 274 M HA -0.162 4.319 4.480 0.001 0.000 0.262 274 M C 2.066 178.315 176.300 -0.086 0.000 1.065 274 M CA 1.782 56.880 55.300 -0.335 0.000 1.114 274 M CB -0.145 32.423 32.600 -0.054 0.000 1.361 274 M HN 0.304 nan 8.290 nan 0.000 0.408 275 A N 0.278 123.055 122.820 -0.071 0.000 1.933 275 A HA -0.162 4.159 4.320 0.001 0.000 0.218 275 A C 1.818 179.430 177.584 0.048 0.000 1.175 275 A CA 1.657 53.699 52.037 0.008 0.000 0.628 275 A CB -0.591 18.402 19.000 -0.011 0.000 0.814 275 A HN 0.558 nan 8.150 nan 0.000 0.444 276 E N -0.586 119.616 120.200 0.003 0.000 2.047 276 E HA -0.195 4.156 4.350 0.001 0.000 0.191 276 E C 1.841 178.619 176.600 0.296 0.000 0.987 276 E CA 1.016 57.471 56.400 0.092 0.000 0.799 276 E CB -0.557 29.170 29.700 0.046 0.000 0.752 276 E HN 0.833 nan 8.360 nan 0.000 0.449 277 W N 0.801 122.207 121.300 0.176 0.000 2.321 277 W HA -0.109 4.551 4.660 0.001 0.000 0.306 277 W C 2.182 178.885 176.519 0.307 0.000 1.217 277 W CA 0.759 58.307 57.345 0.339 0.000 1.257 277 W CB -0.907 28.701 29.460 0.247 0.000 1.145 277 W HN 0.105 nan 8.180 nan 0.000 0.509 278 M N -0.440 119.406 119.600 0.409 0.000 2.229 278 M HA -0.160 4.320 4.480 0.001 0.000 0.264 278 M C 1.994 178.428 176.300 0.223 0.000 1.063 278 M CA 1.489 56.952 55.300 0.273 0.000 1.114 278 M CB -1.689 31.021 32.600 0.183 0.000 1.387 278 M HN 0.072 nan 8.290 nan 0.000 0.420 279 Q N 0.019 119.935 119.800 0.193 0.000 2.083 279 Q HA -0.097 4.244 4.340 0.001 0.000 0.198 279 Q C 2.110 178.183 176.000 0.121 0.000 0.969 279 Q CA 2.319 58.200 55.803 0.130 0.000 0.838 279 Q CB -0.376 28.417 28.738 0.091 0.000 0.900 279 Q HN 0.565 nan 8.270 nan 0.000 0.436 280 T N -1.045 113.589 114.554 0.134 0.000 2.995 280 T HA -0.099 4.252 4.350 0.001 0.000 0.269 280 T C 1.634 176.376 174.700 0.069 0.000 1.091 280 T CA 1.036 63.145 62.100 0.015 0.000 1.128 280 T CB -0.168 68.588 68.868 -0.186 0.000 0.891 280 T HN 0.259 nan 8.240 nan 0.000 0.492 281 L N 0.820 122.210 121.223 0.278 0.000 2.044 281 L HA 0.231 4.572 4.340 0.001 0.000 0.205 281 L C 2.550 179.544 176.870 0.207 0.000 1.075 281 L CA 1.767 56.809 54.840 0.337 0.000 0.747 281 L CB -0.595 41.693 42.059 0.382 0.000 0.903 281 L HN 0.118 nan 8.230 nan 0.000 0.435 282 K N -0.242 120.257 120.400 0.165 0.000 2.152 282 K HA -0.209 4.112 4.320 0.001 0.000 0.206 282 K C 1.821 178.477 176.600 0.094 0.000 1.048 282 K CA 1.890 58.248 56.287 0.119 0.000 0.933 282 K CB -0.174 32.383 32.500 0.095 0.000 0.721 282 K HN 0.497 nan 8.250 nan 0.000 0.447 283 E N -0.116 120.132 120.200 0.079 0.000 2.482 283 E HA -0.085 4.266 4.350 0.001 0.000 0.196 283 E C 1.629 178.259 176.600 0.050 0.000 1.047 283 E CA 1.158 57.589 56.400 0.050 0.000 0.869 283 E CB 0.104 29.819 29.700 0.025 0.000 0.836 283 E HN 0.407 nan 8.360 nan 0.000 0.520 284 T N -3.343 111.259 114.554 0.079 0.000 3.067 284 T HA 0.114 4.465 4.350 0.001 0.000 0.261 284 T C 1.726 176.494 174.700 0.114 0.000 1.110 284 T CA 0.479 62.629 62.100 0.082 0.000 1.113 284 T CB 0.243 69.176 68.868 0.108 0.000 0.917 284 T HN 0.228 nan 8.240 nan 0.000 0.499 285 G N 1.078 109.951 108.800 0.121 0.000 2.162 285 G HA2 -0.272 3.689 3.960 0.001 0.000 0.260 285 G HA3 -0.272 3.689 3.960 0.001 0.000 0.260 285 G C -0.075 174.921 174.900 0.161 0.000 0.976 285 G CA 0.076 45.243 45.100 0.113 0.000 0.655 285 G HN 0.725 nan 8.290 nan 0.000 0.533 286 F N 1.833 121.801 119.950 0.029 0.000 2.472 286 F HA 0.470 4.998 4.527 0.001 0.000 0.364 286 F C 0.540 176.360 175.800 0.033 0.000 1.090 286 F CA -0.487 57.525 58.000 0.019 0.000 1.188 286 F CB 0.746 39.741 39.000 -0.008 0.000 1.105 286 F HN 0.042 nan 8.300 nan 0.000 0.536 287 D N 7.179 127.282 120.400 -0.496 0.000 2.483 287 D HA 0.129 4.770 4.640 0.001 0.000 0.220 287 D C 1.309 177.224 176.300 -0.642 0.000 1.173 287 D CA 0.093 53.852 54.000 -0.403 0.000 0.964 287 D CB 0.035 40.712 40.800 -0.204 0.000 1.046 287 D HN 0.588 nan 8.370 nan 0.000 0.517 288 I N 2.122 122.389 120.570 -0.506 0.000 2.113 288 I HA -0.327 3.844 4.170 0.001 0.000 0.242 288 I C 2.567 178.647 176.117 -0.060 0.000 1.064 288 I CA 0.993 62.134 61.300 -0.265 0.000 1.320 288 I CB -0.196 37.808 38.000 0.007 0.000 1.028 288 I HN 0.425 nan 8.210 nan 0.000 0.406 289 R N 0.990 121.465 120.500 -0.042 0.000 2.083 289 R HA -0.226 4.115 4.340 0.001 0.000 0.237 289 R C 2.390 178.688 176.300 -0.005 0.000 1.137 289 R CA 1.883 57.985 56.100 0.002 0.000 0.951 289 R CB -0.343 29.954 30.300 -0.006 0.000 0.851 289 R HN 0.411 nan 8.270 nan 0.000 0.434 290 A N -0.043 122.751 122.820 -0.044 0.000 1.940 290 A HA -0.239 4.082 4.320 0.001 0.000 0.219 290 A C 2.018 179.604 177.584 0.004 0.000 1.176 290 A CA 1.463 53.480 52.037 -0.033 0.000 0.631 290 A CB -0.893 18.077 19.000 -0.051 0.000 0.814 290 A HN 0.619 nan 8.150 nan 0.000 0.446 291 Y N 0.245 120.467 120.300 -0.130 0.000 2.181 291 Y HA -0.189 4.362 4.550 0.001 0.000 0.288 291 Y C 2.581 178.499 175.900 0.029 0.000 1.146 291 Y CA 2.015 60.107 58.100 -0.012 0.000 1.164 291 Y CB -0.226 38.265 38.460 0.051 0.000 0.982 291 Y HN 0.219 nan 8.280 nan 0.000 0.515 292 R N -0.028 120.542 120.500 0.116 0.000 2.075 292 R HA -0.149 4.192 4.340 0.001 0.000 0.232 292 R C 1.664 177.890 176.300 -0.125 0.000 1.126 292 R CA 1.644 57.753 56.100 0.015 0.000 0.963 292 R CB -0.366 29.997 30.300 0.105 0.000 0.858 292 R HN 0.423 nan 8.270 nan 0.000 0.435 293 D N 0.363 120.716 120.400 -0.078 0.000 2.178 293 D HA -0.101 4.540 4.640 0.001 0.000 0.202 293 D C 1.653 177.874 176.300 -0.131 0.000 0.974 293 D CA 1.188 55.135 54.000 -0.090 0.000 0.841 293 D CB -0.182 40.586 40.800 -0.053 0.000 0.953 293 D HN 0.216 nan 8.370 nan 0.000 0.478 294 A N 0.868 123.595 122.820 -0.156 0.000 1.969 294 A HA 0.070 4.391 4.320 0.001 0.000 0.218 294 A C 2.271 179.703 177.584 -0.252 0.000 1.169 294 A CA 1.723 53.656 52.037 -0.172 0.000 0.635 294 A CB -0.433 18.472 19.000 -0.159 0.000 0.810 294 A HN 0.232 nan 8.150 nan 0.000 0.445 295 A N 0.034 122.622 122.820 -0.387 0.000 1.897 295 A HA -0.101 4.220 4.320 0.001 0.000 0.215 295 A C 1.790 179.164 177.584 -0.351 0.000 1.181 295 A CA 1.583 53.308 52.037 -0.519 0.000 0.620 295 A CB -0.418 17.940 19.000 -1.072 0.000 0.821 295 A HN 0.444 nan 8.150 nan 0.000 0.443 296 D N 0.098 120.336 120.400 -0.271 0.000 2.078 296 D HA -0.192 4.449 4.640 0.001 0.000 0.193 296 D C 2.170 178.393 176.300 -0.128 0.000 0.990 296 D CA 1.828 55.726 54.000 -0.170 0.000 0.827 296 D CB -0.625 40.104 40.800 -0.118 0.000 0.975 296 D HN 0.825 nan 8.370 nan 0.000 0.451 297 Q N 0.446 120.177 119.800 -0.115 0.000 2.561 297 Q HA -0.098 4.243 4.340 0.001 0.000 0.217 297 Q C 1.700 177.646 176.000 -0.089 0.000 0.980 297 Q CA 0.960 56.711 55.803 -0.086 0.000 0.927 297 Q CB -0.089 28.605 28.738 -0.073 0.000 0.980 297 Q HN 0.126 nan 8.270 nan 0.000 0.525 298 R N -0.490 119.940 120.500 -0.117 0.000 2.476 298 R HA 0.365 4.706 4.340 0.001 0.000 0.276 298 R C 0.154 176.392 176.300 -0.104 0.000 0.941 298 R CA 0.477 56.513 56.100 -0.108 0.000 1.088 298 R CB 0.560 30.783 30.300 -0.128 0.000 1.216 298 R HN 0.280 nan 8.270 nan 0.000 0.533 299 A N 0.721 123.475 122.820 -0.109 0.000 3.179 299 A HA 0.528 4.849 4.320 0.001 0.000 0.213 299 A C -0.734 176.810 177.584 -0.066 0.000 1.752 299 A CA 0.102 52.083 52.037 -0.092 0.000 0.857 299 A CB 0.056 18.993 19.000 -0.106 0.000 1.798 299 A HN 0.428 nan 8.150 nan 0.000 0.606 300 D N 0.000 120.367 120.400 -0.055 0.000 6.856 300 D HA 0.000 4.641 4.640 0.001 0.000 0.175 300 D CA 0.000 53.975 54.000 -0.042 0.000 0.868 300 D CB 0.000 40.776 40.800 -0.039 0.000 0.688 300 D HN 0.000 nan 8.370 nan 0.000 0.683