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 2iqx_1_C DATA FIRST_RESID 1 DATA SEQUENCE MAADISQWAG PLSLQEVDEP PQHALRVDYG GVTVDELGKV LTPTQVMNRP DATA SEQUENCE SSISWDGLDP GKLYTLVLTD PDAPSRKDPK FREWHHFLVV NMKGNDISSG DATA SEQUENCE TVLSEYVGSG PPKDTGLHRY VWLVYEQEQP LNCDEPILSN KSGDNRGKFK DATA SEQUENCE VEEFRKKYHL GAPVAGTCFQ AEWDDSVPKL HDQLAG 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 0.000 176.326 176.300 0.044 0.000 1.140 1 M CA 0.000 55.321 55.300 0.034 0.000 0.988 1 M CB 0.000 32.617 32.600 0.028 0.000 1.302 2 A N 1.836 124.689 122.820 0.054 0.000 2.393 2 A HA 0.861 5.182 4.320 0.001 0.000 0.306 2 A C -0.239 177.397 177.584 0.087 0.000 1.050 2 A CA -0.117 51.962 52.037 0.069 0.000 0.724 2 A CB 1.310 20.350 19.000 0.067 0.000 1.248 2 A HN 0.729 nan 8.150 nan 0.000 0.424 3 A N 1.717 124.602 122.820 0.109 0.000 2.546 3 A HA 0.345 4.666 4.320 0.001 0.000 0.243 3 A C 0.111 177.774 177.584 0.132 0.000 1.063 3 A CA 0.233 52.350 52.037 0.133 0.000 0.757 3 A CB -0.174 18.930 19.000 0.174 0.000 0.991 3 A HN 0.740 nan 8.150 nan 0.000 0.503 4 D N 2.547 123.022 120.400 0.125 0.000 2.470 4 D HA 0.180 4.820 4.640 0.001 0.000 0.226 4 D C 0.655 177.051 176.300 0.159 0.000 1.196 4 D CA -0.167 53.905 54.000 0.119 0.000 0.979 4 D CB -0.042 40.815 40.800 0.095 0.000 1.059 4 D HN 0.351 nan 8.370 nan 0.000 0.515 5 I N 2.114 122.784 120.570 0.167 0.000 2.916 5 I HA -0.180 3.991 4.170 0.001 0.000 0.267 5 I C 2.173 178.405 176.117 0.192 0.000 1.263 5 I CA 0.766 62.194 61.300 0.213 0.000 1.471 5 I CB -0.092 37.974 38.000 0.110 0.000 1.089 5 I HN 0.355 nan 8.210 nan 0.000 0.468 6 S N -0.885 114.896 115.700 0.136 0.000 2.522 6 S HA -0.038 4.433 4.470 0.001 0.000 0.227 6 S C 1.517 176.196 174.600 0.133 0.000 0.986 6 S CA 0.313 58.578 58.200 0.110 0.000 0.929 6 S CB -0.145 63.099 63.200 0.074 0.000 0.769 6 S HN 0.400 nan 8.310 nan 0.000 0.529 7 Q N -0.181 119.713 119.800 0.155 0.000 2.212 7 Q HA 0.164 4.505 4.340 0.001 0.000 0.213 7 Q C 0.781 176.878 176.000 0.162 0.000 0.874 7 Q CA -0.322 55.559 55.803 0.130 0.000 0.965 7 Q CB -0.299 28.493 28.738 0.091 0.000 1.074 7 Q HN 0.743 nan 8.270 nan 0.000 0.473 8 W N 1.033 122.348 121.300 0.025 0.000 2.318 8 W HA -0.176 4.485 4.660 0.001 0.000 0.313 8 W C 0.946 177.477 176.519 0.020 0.000 1.221 8 W CA 1.966 59.326 57.345 0.025 0.000 1.266 8 W CB 0.164 29.636 29.460 0.019 0.000 1.150 8 W HN 0.126 nan 8.180 nan 0.000 0.496 9 A N 0.339 123.274 122.820 0.192 0.000 2.462 9 A HA 0.374 4.694 4.320 0.001 0.000 0.261 9 A C 0.843 178.450 177.584 0.039 0.000 1.323 9 A CA 0.530 52.621 52.037 0.090 0.000 0.913 9 A CB -1.015 18.059 19.000 0.123 0.000 1.028 9 A HN 0.155 nan 8.150 nan 0.000 0.511 10 G N 0.308 109.122 108.800 0.023 0.000 2.546 10 G HA2 0.354 4.315 3.960 0.001 0.000 0.239 10 G HA3 0.354 4.315 3.960 0.001 0.000 0.239 10 G C -0.851 174.039 174.900 -0.017 0.000 1.476 10 G CA -0.284 44.822 45.100 0.011 0.000 1.064 10 G HN 0.149 nan 8.290 nan 0.000 0.561 11 P HA -0.047 nan 4.420 nan 0.000 0.223 11 P C 1.732 179.001 177.300 -0.053 0.000 1.144 11 P CA 0.834 63.919 63.100 -0.026 0.000 0.783 11 P CB 0.100 31.792 31.700 -0.014 0.000 0.771 12 L N -1.105 120.071 121.223 -0.078 0.000 2.341 12 L HA 0.017 4.357 4.340 0.001 0.000 0.214 12 L C 0.742 177.509 176.870 -0.171 0.000 1.115 12 L CA 0.429 55.192 54.840 -0.129 0.000 0.820 12 L CB -0.828 41.131 42.059 -0.166 0.000 0.944 12 L HN -0.108 nan 8.230 nan 0.000 0.452 13 S N 0.219 115.830 115.700 -0.148 0.000 3.631 13 S HA -0.174 4.297 4.470 0.001 0.000 0.366 13 S C 1.057 175.538 174.600 -0.199 0.000 0.993 13 S CA 0.191 58.314 58.200 -0.128 0.000 1.167 13 S CB -1.796 61.354 63.200 -0.082 0.000 0.909 13 S HN 0.350 nan 8.310 nan 0.000 0.478 14 L N 0.594 121.577 121.223 -0.401 0.000 2.362 14 L HA -0.161 4.180 4.340 0.001 0.000 0.219 14 L C 2.834 179.582 176.870 -0.204 0.000 1.134 14 L CA 1.346 55.821 54.840 -0.608 0.000 0.807 14 L CB -0.496 40.587 42.059 -1.626 0.000 0.927 14 L HN 0.623 nan 8.230 nan 0.000 0.447 15 Q N 0.950 120.757 119.800 0.012 0.000 2.368 15 Q HA -0.239 4.102 4.340 0.001 0.000 0.210 15 Q C 1.216 177.280 176.000 0.105 0.000 0.982 15 Q CA 1.484 57.404 55.803 0.195 0.000 0.884 15 Q CB -0.470 28.371 28.738 0.172 0.000 0.933 15 Q HN 0.610 nan 8.270 nan 0.000 0.460 16 E N 0.550 120.767 120.200 0.028 0.000 2.333 16 E HA -0.070 4.280 4.350 0.001 0.000 0.198 16 E C 1.812 178.436 176.600 0.040 0.000 1.007 16 E CA 1.109 57.518 56.400 0.015 0.000 0.845 16 E CB 0.182 29.866 29.700 -0.027 0.000 0.766 16 E HN 0.263 nan 8.360 nan 0.000 0.507 17 V N 0.055 120.015 119.914 0.075 0.000 2.490 17 V HA 0.063 4.184 4.120 0.001 0.000 0.238 17 V C 0.515 176.729 176.094 0.199 0.000 1.056 17 V CA 0.650 63.026 62.300 0.127 0.000 1.075 17 V CB 0.223 32.121 31.823 0.125 0.000 0.746 17 V HN 0.109 nan 8.190 nan 0.000 0.479 18 D N -1.714 118.868 120.400 0.304 0.000 2.694 18 D HA 0.234 4.874 4.640 0.001 0.000 0.260 18 D C -1.101 175.401 176.300 0.335 0.000 1.250 18 D CA -0.607 53.566 54.000 0.289 0.000 0.763 18 D CB 1.345 42.334 40.800 0.315 0.000 1.311 18 D HN 0.297 nan 8.370 nan 0.000 0.420 19 E N 1.019 121.316 120.200 0.161 0.000 2.492 19 E HA 0.161 4.511 4.350 0.001 0.000 0.266 19 E C -2.083 174.377 176.600 -0.233 0.000 1.047 19 E CA -0.712 55.714 56.400 0.044 0.000 0.968 19 E CB -0.082 29.615 29.700 -0.004 0.000 0.960 19 E HN 0.144 nan 8.360 nan 0.000 0.452 20 P HA -0.023 nan 4.420 nan 0.000 0.266 20 P C -2.326 174.483 177.300 -0.817 0.000 1.193 20 P CA -0.533 61.932 63.100 -1.059 0.000 0.770 20 P CB 0.023 31.446 31.700 -0.462 0.000 0.836 21 P HA 0.164 nan 4.420 nan 0.000 0.278 21 P C 0.124 177.171 177.300 -0.421 0.000 1.258 21 P CA -0.175 62.554 63.100 -0.618 0.000 0.811 21 P CB 1.059 32.379 31.700 -0.633 0.000 1.063 22 Q N -0.637 118.953 119.800 -0.351 0.000 2.172 22 Q HA -0.042 4.298 4.340 0.001 0.000 0.200 22 Q C 0.440 176.080 176.000 -0.600 0.000 0.964 22 Q CA 1.232 56.767 55.803 -0.445 0.000 0.855 22 Q CB -0.106 28.356 28.738 -0.459 0.000 0.918 22 Q HN 0.564 nan 8.270 nan 0.000 0.444 23 H N -1.653 117.382 119.070 -0.057 0.000 2.928 23 H HA 0.513 5.069 4.556 0.001 0.000 0.371 23 H C -1.031 174.306 175.328 0.015 0.000 1.186 23 H CA -0.992 55.070 56.048 0.023 0.000 1.134 23 H CB 1.396 31.242 29.762 0.140 0.000 1.824 23 H HN 0.100 nan 8.280 nan 0.000 0.554 24 A N 1.829 124.777 122.820 0.213 0.000 2.450 24 A HA 0.250 4.571 4.320 0.001 0.000 0.255 24 A C -0.193 177.503 177.584 0.186 0.000 1.096 24 A CA -0.244 51.897 52.037 0.173 0.000 0.778 24 A CB -0.206 18.886 19.000 0.155 0.000 1.031 24 A HN 0.393 nan 8.150 nan 0.000 0.494 25 L N 3.267 124.585 121.223 0.158 0.000 2.255 25 L HA 0.408 4.748 4.340 0.001 0.000 0.289 25 L C 0.562 177.493 176.870 0.102 0.000 1.046 25 L CA -0.181 54.739 54.840 0.133 0.000 0.816 25 L CB 0.776 42.881 42.059 0.077 0.000 1.197 25 L HN 0.752 nan 8.230 nan 0.000 0.427 26 R N 4.423 124.972 120.500 0.082 0.000 2.265 26 R HA 0.600 4.941 4.340 0.001 0.000 0.314 26 R C -1.614 174.642 176.300 -0.072 0.000 1.053 26 R CA -0.419 55.694 56.100 0.021 0.000 0.931 26 R CB 0.825 31.134 30.300 0.017 0.000 1.024 26 R HN 0.550 nan 8.270 nan 0.000 0.457 27 V N 4.880 124.718 119.914 -0.127 0.000 2.443 27 V HA 0.206 4.326 4.120 0.001 0.000 0.293 27 V C -0.855 175.089 176.094 -0.250 0.000 1.021 27 V CA -0.878 61.232 62.300 -0.317 0.000 0.848 27 V CB 1.767 33.245 31.823 -0.575 0.000 0.998 27 V HN 0.802 nan 8.190 nan 0.000 0.424 28 D N 4.174 124.409 120.400 -0.275 0.000 2.373 28 D HA 0.359 5.000 4.640 0.001 0.000 0.227 28 D C -0.452 175.685 176.300 -0.273 0.000 1.091 28 D CA -0.016 53.872 54.000 -0.186 0.000 0.840 28 D CB 1.497 42.220 40.800 -0.129 0.000 1.060 28 D HN 0.386 nan 8.370 nan 0.000 0.502 29 Y N 0.236 120.451 120.300 -0.141 0.000 2.289 29 Y HA 0.226 4.777 4.550 0.001 0.000 0.332 29 Y C 2.052 177.881 175.900 -0.118 0.000 1.324 29 Y CA -0.148 57.866 58.100 -0.143 0.000 1.478 29 Y CB 0.622 38.988 38.460 -0.157 0.000 1.378 29 Y HN 0.430 nan 8.280 nan 0.000 0.558 30 G N 0.065 108.920 108.800 0.092 0.000 2.503 30 G HA2 -0.161 3.800 3.960 0.001 0.000 0.221 30 G HA3 -0.161 3.800 3.960 0.001 0.000 0.221 30 G C 1.075 175.977 174.900 0.002 0.000 1.131 30 G CA 1.077 46.184 45.100 0.013 0.000 0.756 30 G HN 0.878 nan 8.290 nan 0.000 0.572 31 G N -1.449 107.356 108.800 0.008 0.000 4.683 31 G HA2 0.481 4.442 3.960 0.001 0.000 0.273 31 G HA3 0.481 4.442 3.960 0.001 0.000 0.273 31 G C -1.096 173.793 174.900 -0.018 0.000 1.065 31 G CA 0.477 45.568 45.100 -0.016 0.000 0.837 31 G HN 0.820 nan 8.290 nan 0.000 0.526 32 V N -0.586 119.332 119.914 0.007 0.000 3.155 32 V HA 0.603 4.723 4.120 0.001 0.000 0.272 32 V C -1.573 174.544 176.094 0.039 0.000 1.639 32 V CA -0.493 61.808 62.300 0.002 0.000 1.006 32 V CB 2.081 33.877 31.823 -0.046 0.000 1.244 32 V HN 0.125 nan 8.190 nan 0.000 0.458 33 T N 3.893 118.462 114.554 0.025 0.000 2.812 33 T HA 0.510 4.860 4.350 0.001 0.000 0.282 33 T C -0.616 174.115 174.700 0.052 0.000 0.990 33 T CA -0.345 61.773 62.100 0.029 0.000 0.960 33 T CB 1.552 70.425 68.868 0.007 0.000 0.948 33 T HN 0.657 nan 8.240 nan 0.000 0.438 34 V N 4.848 124.810 119.914 0.080 0.000 2.352 34 V HA 0.162 4.283 4.120 0.001 0.000 0.253 34 V C 0.666 176.822 176.094 0.104 0.000 1.083 34 V CA -0.186 62.190 62.300 0.126 0.000 0.993 34 V CB -0.173 31.790 31.823 0.232 0.000 1.111 34 V HN 0.967 nan 8.190 nan 0.000 0.490 35 D N 2.676 123.130 120.400 0.091 0.000 2.469 35 D HA 0.069 4.709 4.640 0.001 0.000 0.215 35 D C 0.372 176.727 176.300 0.092 0.000 1.154 35 D CA -0.202 53.846 54.000 0.080 0.000 0.832 35 D CB 0.560 41.392 40.800 0.052 0.000 1.008 35 D HN 0.721 nan 8.370 nan 0.000 0.506 36 E N 0.146 120.413 120.200 0.112 0.000 2.292 36 E HA 0.390 4.740 4.350 0.001 0.000 0.272 36 E C -1.054 175.631 176.600 0.141 0.000 0.881 36 E CA -1.228 55.239 56.400 0.112 0.000 0.754 36 E CB 1.908 31.662 29.700 0.090 0.000 1.201 36 E HN -0.093 nan 8.360 nan 0.000 0.425 37 L N 3.505 124.810 121.223 0.137 0.000 2.597 37 L HA 0.300 4.641 4.340 0.001 0.000 0.271 37 L C 1.091 178.024 176.870 0.106 0.000 1.157 37 L CA 2.033 56.956 54.840 0.138 0.000 0.928 37 L CB -0.108 42.031 42.059 0.133 0.000 1.216 37 L HN 0.984 nan 8.230 nan 0.000 0.481 38 G N 2.865 111.741 108.800 0.127 0.000 2.131 38 G HA2 -0.295 3.666 3.960 0.001 0.000 0.223 38 G HA3 -0.295 3.666 3.960 0.001 0.000 0.223 38 G C 0.493 175.482 174.900 0.149 0.000 0.990 38 G CA 0.213 45.378 45.100 0.109 0.000 0.671 38 G HN 0.744 nan 8.290 nan 0.000 0.521 39 K N 0.561 121.071 120.400 0.183 0.000 2.524 39 K HA 0.320 4.641 4.320 0.001 0.000 0.279 39 K C 0.622 177.341 176.600 0.199 0.000 0.993 39 K CA -0.058 56.326 56.287 0.163 0.000 1.030 39 K CB 0.373 32.963 32.500 0.150 0.000 0.891 39 K HN 0.089 nan 8.250 nan 0.000 0.488 40 V N 6.794 126.791 119.914 0.138 0.000 2.385 40 V HA 0.250 4.370 4.120 0.001 0.000 0.269 40 V C 0.262 176.406 176.094 0.083 0.000 1.043 40 V CA -0.420 61.963 62.300 0.137 0.000 0.906 40 V CB 0.425 32.305 31.823 0.095 0.000 0.995 40 V HN 0.623 nan 8.190 nan 0.000 0.467 41 L N 3.881 125.155 121.223 0.084 0.000 2.301 41 L HA 0.705 5.045 4.340 0.001 0.000 0.264 41 L C 0.510 177.342 176.870 -0.063 0.000 1.016 41 L CA -0.688 54.113 54.840 -0.064 0.000 0.821 41 L CB 2.537 44.422 42.059 -0.290 0.000 1.346 41 L HN 0.697 nan 8.230 nan 0.000 0.429 42 T N -3.351 111.123 114.554 -0.132 0.000 2.922 42 T HA 0.325 4.676 4.350 0.001 0.000 0.285 42 T C -2.131 172.447 174.700 -0.203 0.000 1.005 42 T CA -1.893 60.127 62.100 -0.133 0.000 1.061 42 T CB 1.655 70.445 68.868 -0.130 0.000 1.007 42 T HN 0.277 nan 8.240 nan 0.000 0.502 43 P HA -0.109 nan 4.420 nan 0.000 0.217 43 P C 1.578 178.737 177.300 -0.235 0.000 1.148 43 P CA 1.198 64.154 63.100 -0.241 0.000 0.834 43 P CB -0.196 31.351 31.700 -0.255 0.000 0.783 44 T N -0.658 113.768 114.554 -0.214 0.000 2.746 44 T HA -0.198 4.152 4.350 0.001 0.000 0.267 44 T C 1.792 176.378 174.700 -0.189 0.000 1.039 44 T CA 1.315 63.308 62.100 -0.179 0.000 1.142 44 T CB -0.691 68.084 68.868 -0.156 0.000 0.866 44 T HN 0.328 nan 8.240 nan 0.000 0.444 45 Q N 0.506 120.164 119.800 -0.238 0.000 2.226 45 Q HA -0.050 4.290 4.340 0.001 0.000 0.204 45 Q C 1.983 177.703 176.000 -0.467 0.000 0.975 45 Q CA 1.167 56.792 55.803 -0.297 0.000 0.866 45 Q CB -0.117 28.431 28.738 -0.318 0.000 0.915 45 Q HN 0.579 nan 8.270 nan 0.000 0.440 46 V N -3.836 115.755 119.914 -0.538 0.000 3.085 46 V HA 0.175 4.296 4.120 0.001 0.000 0.345 46 V C 1.255 177.278 176.094 -0.119 0.000 1.397 46 V CA -0.142 61.730 62.300 -0.713 0.000 1.165 46 V CB 0.234 31.470 31.823 -0.978 0.000 1.153 46 V HN 0.140 nan 8.190 nan 0.000 0.495 47 M N 1.674 121.227 119.600 -0.078 0.000 2.213 47 M HA 0.103 4.584 4.480 0.001 0.000 0.263 47 M C 0.567 176.975 176.300 0.181 0.000 1.062 47 M CA 1.327 56.648 55.300 0.036 0.000 1.105 47 M CB -0.987 31.593 32.600 -0.033 0.000 1.385 47 M HN 0.635 nan 8.290 nan 0.000 0.417 48 N N -0.614 118.148 118.700 0.104 0.000 2.402 48 N HA 0.293 5.033 4.740 0.001 0.000 0.294 48 N C -0.256 175.039 175.510 -0.360 0.000 1.203 48 N CA -0.713 52.324 53.050 -0.023 0.000 0.838 48 N CB 1.343 39.801 38.487 -0.048 0.000 1.306 48 N HN 0.030 nan 8.380 nan 0.000 0.510 49 R N 1.398 121.434 120.500 -0.774 0.000 2.619 49 R HA 0.030 4.371 4.340 0.001 0.000 0.268 49 R C -2.160 173.808 176.300 -0.554 0.000 0.990 49 R CA -0.697 54.769 56.100 -1.056 0.000 1.092 49 R CB 0.066 29.978 30.300 -0.647 0.000 0.935 49 R HN 0.395 nan 8.270 nan 0.000 0.415 50 P HA -0.036 nan 4.420 nan 0.000 0.269 50 P C -0.052 177.019 177.300 -0.382 0.000 1.209 50 P CA 0.048 62.718 63.100 -0.716 0.000 0.776 50 P CB 1.095 32.208 31.700 -0.978 0.000 0.876 51 S N 0.339 115.868 115.700 -0.286 0.000 2.522 51 S HA 0.097 4.568 4.470 0.001 0.000 0.227 51 S C 0.694 175.199 174.600 -0.158 0.000 0.986 51 S CA 0.341 58.437 58.200 -0.174 0.000 0.929 51 S CB -0.324 62.805 63.200 -0.118 0.000 0.769 51 S HN 0.668 nan 8.310 nan 0.000 0.529 52 S N 0.068 115.641 115.700 -0.210 0.000 2.580 52 S HA 0.573 5.044 4.470 0.001 0.000 0.281 52 S C -1.470 173.003 174.600 -0.212 0.000 1.129 52 S CA -0.952 57.149 58.200 -0.166 0.000 0.862 52 S CB 0.740 63.865 63.200 -0.125 0.000 1.090 52 S HN 0.817 nan 8.310 nan 0.000 0.451 53 I N 0.901 121.385 120.570 -0.143 0.000 2.769 53 I HA 0.944 5.114 4.170 0.001 0.000 0.298 53 I C -0.789 175.334 176.117 0.011 0.000 1.128 53 I CA -0.630 60.606 61.300 -0.107 0.000 1.031 53 I CB 2.234 40.171 38.000 -0.105 0.000 1.235 53 I HN 0.772 nan 8.210 nan 0.000 0.423 54 S N 3.057 118.807 115.700 0.083 0.000 2.547 54 S HA 0.820 5.290 4.470 0.001 0.000 0.270 54 S C -1.554 173.195 174.600 0.247 0.000 1.150 54 S CA -0.761 57.466 58.200 0.044 0.000 0.850 54 S CB 1.158 64.295 63.200 -0.106 0.000 1.118 54 S HN 1.164 nan 8.310 nan 0.000 0.461 55 W N -0.066 121.149 121.300 -0.141 0.000 3.118 55 W HA 0.716 5.376 4.660 0.001 0.000 0.328 55 W C -1.687 174.711 176.519 -0.202 0.000 1.239 55 W CA -0.798 56.469 57.345 -0.130 0.000 1.176 55 W CB 0.232 29.637 29.460 -0.092 0.000 1.433 55 W HN 0.439 nan 8.180 nan 0.000 0.562 56 D N 1.039 121.331 120.400 -0.180 0.000 2.425 56 D HA 0.381 5.021 4.640 0.001 0.000 0.247 56 D C 1.210 177.168 176.300 -0.570 0.000 1.147 56 D CA 2.031 55.794 54.000 -0.395 0.000 0.879 56 D CB 1.190 41.774 40.800 -0.359 0.000 1.179 56 D HN 1.022 nan 8.370 nan 0.000 0.456 57 G N 1.305 109.863 108.800 -0.403 0.000 2.217 57 G HA2 -0.277 3.684 3.960 0.001 0.000 0.246 57 G HA3 -0.277 3.684 3.960 0.001 0.000 0.246 57 G C 0.414 175.171 174.900 -0.239 0.000 0.990 57 G CA 0.216 45.172 45.100 -0.239 0.000 0.627 57 G HN 0.616 nan 8.290 nan 0.000 0.522 58 L N 0.300 121.106 121.223 -0.694 0.000 2.615 58 L HA 0.627 4.967 4.340 0.001 0.000 0.284 58 L C -0.220 176.468 176.870 -0.304 0.000 1.237 58 L CA 0.014 54.342 54.840 -0.853 0.000 0.905 58 L CB 0.636 41.561 42.059 -1.891 0.000 1.149 58 L HN 0.099 nan 8.230 nan 0.000 0.499 59 D N 5.589 126.016 120.400 0.046 0.000 2.414 59 D HA 0.373 5.014 4.640 0.001 0.000 0.232 59 D C -1.685 174.704 176.300 0.148 0.000 1.070 59 D CA -2.284 51.780 54.000 0.107 0.000 0.839 59 D CB 1.705 42.613 40.800 0.180 0.000 1.079 59 D HN 0.457 nan 8.370 nan 0.000 0.521 60 P HA -0.081 nan 4.420 nan 0.000 0.218 60 P C 1.099 178.446 177.300 0.078 0.000 1.146 60 P CA 0.726 63.852 63.100 0.043 0.000 0.813 60 P CB 0.303 31.998 31.700 -0.008 0.000 0.778 61 G N -0.774 108.066 108.800 0.068 0.000 2.985 61 G HA2 -0.011 3.949 3.960 0.001 0.000 0.209 61 G HA3 -0.011 3.949 3.960 0.001 0.000 0.209 61 G C 0.686 175.615 174.900 0.048 0.000 1.165 61 G CA -0.040 45.091 45.100 0.051 0.000 0.776 61 G HN 0.264 nan 8.290 nan 0.000 0.541 62 K N -0.244 120.205 120.400 0.081 0.000 2.185 62 K HA 0.613 4.934 4.320 0.001 0.000 0.240 62 K C -0.793 175.769 176.600 -0.064 0.000 0.983 62 K CA -0.682 55.578 56.287 -0.044 0.000 0.873 62 K CB 1.986 34.380 32.500 -0.177 0.000 1.118 62 K HN -0.038 nan 8.250 nan 0.000 0.441 63 L N 2.124 123.214 121.223 -0.222 0.000 2.309 63 L HA 0.454 4.795 4.340 0.001 0.000 0.282 63 L C -1.100 175.600 176.870 -0.283 0.000 1.036 63 L CA -0.784 53.993 54.840 -0.104 0.000 0.806 63 L CB 0.568 42.603 42.059 -0.040 0.000 1.220 63 L HN 0.500 nan 8.230 nan 0.000 0.429 64 Y N 0.037 120.425 120.300 0.148 0.000 2.512 64 Y HA 0.439 4.990 4.550 0.001 0.000 0.348 64 Y C 0.136 176.118 175.900 0.138 0.000 0.990 64 Y CA -0.854 57.344 58.100 0.163 0.000 1.033 64 Y CB 2.341 40.931 38.460 0.216 0.000 1.259 64 Y HN 0.350 nan 8.280 nan 0.000 0.461 65 T N 3.687 118.438 114.554 0.328 0.000 2.795 65 T HA 0.538 4.889 4.350 0.001 0.000 0.282 65 T C -1.389 173.485 174.700 0.291 0.000 0.980 65 T CA -0.441 61.819 62.100 0.267 0.000 1.012 65 T CB 0.719 69.753 68.868 0.277 0.000 0.936 65 T HN 0.402 nan 8.240 nan 0.000 0.457 66 L N 5.133 126.472 121.223 0.194 0.000 2.362 66 L HA 0.825 5.166 4.340 0.001 0.000 0.275 66 L C -1.356 175.624 176.870 0.183 0.000 0.998 66 L CA -0.520 54.450 54.840 0.215 0.000 0.820 66 L CB 1.617 43.798 42.059 0.204 0.000 1.270 66 L HN 0.447 nan 8.230 nan 0.000 0.415 67 V N 5.138 125.232 119.914 0.299 0.000 2.760 67 V HA 0.564 4.685 4.120 0.001 0.000 0.309 67 V C -1.133 175.049 176.094 0.147 0.000 1.077 67 V CA -0.640 61.780 62.300 0.200 0.000 0.910 67 V CB 1.810 33.786 31.823 0.256 0.000 1.008 67 V HN 0.682 nan 8.190 nan 0.000 0.424 68 L N 3.266 124.455 121.223 -0.057 0.000 2.356 68 L HA 0.914 5.255 4.340 0.001 0.000 0.277 68 L C -0.315 176.525 176.870 -0.049 0.000 0.996 68 L CA 0.456 55.082 54.840 -0.356 0.000 0.822 68 L CB 1.897 43.434 42.059 -0.870 0.000 1.256 68 L HN 0.869 nan 8.230 nan 0.000 0.413 69 T N 2.323 116.883 114.554 0.011 0.000 2.900 69 T HA 0.485 4.836 4.350 0.001 0.000 0.303 69 T C -1.921 172.841 174.700 0.104 0.000 1.142 69 T CA -0.466 61.736 62.100 0.170 0.000 1.007 69 T CB 1.353 70.365 68.868 0.241 0.000 1.156 69 T HN 0.679 nan 8.240 nan 0.000 0.490 70 D N 3.414 123.940 120.400 0.210 0.000 2.462 70 D HA 0.452 5.093 4.640 0.001 0.000 0.245 70 D C -1.633 174.710 176.300 0.072 0.000 1.122 70 D CA -2.273 51.736 54.000 0.016 0.000 0.864 70 D CB 1.999 42.870 40.800 0.119 0.000 1.098 70 D HN 0.190 nan 8.370 nan 0.000 0.541 71 P HA 0.084 nan 4.420 nan 0.000 0.241 71 P C -0.365 176.893 177.300 -0.069 0.000 1.191 71 P CA 0.327 63.417 63.100 -0.016 0.000 0.771 71 P CB 0.500 32.170 31.700 -0.050 0.000 0.929 72 D N 0.351 120.654 120.400 -0.162 0.000 2.895 72 D HA 0.293 4.934 4.640 0.001 0.000 0.258 72 D C 0.118 176.219 176.300 -0.333 0.000 1.311 72 D CA -0.168 53.646 54.000 -0.310 0.000 0.843 72 D CB 0.264 40.764 40.800 -0.501 0.000 1.055 72 D HN 0.064 nan 8.370 nan 0.000 0.486 73 A N 2.036 124.842 122.820 -0.023 0.000 2.249 73 A HA 0.459 4.780 4.320 0.001 0.000 0.314 73 A C -1.657 176.004 177.584 0.129 0.000 1.290 73 A CA -1.192 50.943 52.037 0.163 0.000 0.893 73 A CB 1.223 20.449 19.000 0.378 0.000 1.165 73 A HN -0.067 nan 8.150 nan 0.000 0.530 74 P HA 0.056 nan 4.420 nan 0.000 0.255 74 P C 0.084 177.409 177.300 0.041 0.000 1.248 74 P CA 0.613 63.819 63.100 0.176 0.000 0.807 74 P CB 0.304 32.118 31.700 0.189 0.000 1.150 75 S N -1.880 113.719 115.700 -0.168 0.000 2.570 75 S HA 0.425 4.895 4.470 0.001 0.000 0.270 75 S C 0.823 175.238 174.600 -0.309 0.000 1.149 75 S CA -0.836 57.187 58.200 -0.296 0.000 0.837 75 S CB 2.181 65.322 63.200 -0.098 0.000 1.124 75 S HN -0.151 nan 8.310 nan 0.000 0.465 76 R N 1.100 121.416 120.500 -0.308 0.000 2.081 76 R HA -0.011 4.330 4.340 0.001 0.000 0.235 76 R C 2.141 178.360 176.300 -0.135 0.000 1.131 76 R CA 1.755 57.730 56.100 -0.209 0.000 0.960 76 R CB -0.389 29.813 30.300 -0.164 0.000 0.856 76 R HN 0.782 nan 8.270 nan 0.000 0.436 77 K N -0.190 120.145 120.400 -0.107 0.000 2.057 77 K HA -0.173 4.148 4.320 0.001 0.000 0.207 77 K C -0.185 176.365 176.600 -0.083 0.000 1.049 77 K CA 1.809 58.049 56.287 -0.078 0.000 0.931 77 K CB 0.078 32.544 32.500 -0.057 0.000 0.714 77 K HN 0.052 nan 8.250 nan 0.000 0.440 78 D N 0.091 120.432 120.400 -0.098 0.000 2.443 78 D HA 0.153 4.794 4.640 0.001 0.000 0.281 78 D C -2.565 173.650 176.300 -0.142 0.000 1.210 78 D CA -2.093 51.843 54.000 -0.106 0.000 0.875 78 D CB 1.258 42.002 40.800 -0.093 0.000 1.125 78 D HN 0.010 nan 8.370 nan 0.000 0.503 79 P HA 0.111 nan 4.420 nan 0.000 0.220 79 P C 0.548 177.745 177.300 -0.171 0.000 1.806 79 P CA -0.425 62.593 63.100 -0.138 0.000 0.976 79 P CB 0.717 32.356 31.700 -0.101 0.000 1.952 80 K N 0.416 120.614 120.400 -0.336 0.000 2.152 80 K HA -0.082 4.238 4.320 0.001 0.000 0.206 80 K C 0.914 177.234 176.600 -0.466 0.000 1.048 80 K CA 1.458 57.427 56.287 -0.530 0.000 0.933 80 K CB -0.479 31.448 32.500 -0.955 0.000 0.721 80 K HN 0.459 nan 8.250 nan 0.000 0.447 81 F N 0.550 120.555 119.950 0.091 0.000 2.708 81 F HA 0.259 4.786 4.527 0.000 0.000 0.300 81 F C 0.630 176.521 175.800 0.152 0.000 1.118 81 F CA -0.949 57.135 58.000 0.140 0.000 1.307 81 F CB 0.206 39.343 39.000 0.229 0.000 0.986 81 F HN -0.207 nan 8.300 nan 0.000 0.522 82 R N 2.686 123.298 120.500 0.187 0.000 2.486 82 R HA 0.016 4.357 4.340 0.001 0.000 0.303 82 R C -0.389 176.008 176.300 0.162 0.000 0.958 82 R CA 0.547 56.736 56.100 0.147 0.000 1.077 82 R CB 0.306 30.636 30.300 0.051 0.000 0.921 82 R HN 0.360 nan 8.270 nan 0.000 0.406 83 E N 3.456 123.777 120.200 0.201 0.000 2.222 83 E HA 0.141 4.491 4.350 0.001 0.000 0.267 83 E C -1.440 175.374 176.600 0.356 0.000 0.963 83 E CA -0.683 55.877 56.400 0.267 0.000 0.837 83 E CB 1.132 30.992 29.700 0.267 0.000 1.183 83 E HN 0.548 nan 8.360 nan 0.000 0.403 84 W N 4.702 126.123 121.300 0.201 0.000 2.288 84 W HA 0.123 4.783 4.660 0.001 0.000 0.325 84 W C -0.364 176.221 176.519 0.109 0.000 1.019 84 W CA -0.474 56.955 57.345 0.139 0.000 1.403 84 W CB 0.471 29.992 29.460 0.103 0.000 1.226 84 W HN 0.511 nan 8.180 nan 0.000 0.391 85 H N 2.951 121.874 119.070 -0.244 0.000 2.646 85 H HA 0.198 4.755 4.556 0.001 0.000 0.325 85 H C 0.221 175.352 175.328 -0.329 0.000 1.075 85 H CA 0.214 56.083 56.048 -0.298 0.000 1.421 85 H CB 0.867 30.094 29.762 -0.893 0.000 1.461 85 H HN 0.598 nan 8.280 nan 0.000 0.525 86 H N 2.398 121.375 119.070 -0.155 0.000 2.516 86 H HA 0.072 4.628 4.556 0.001 0.000 0.284 86 H C -0.464 174.761 175.328 -0.173 0.000 0.999 86 H CA 0.464 56.419 56.048 -0.154 0.000 1.303 86 H CB 0.688 30.365 29.762 -0.141 0.000 1.452 86 H HN 0.380 nan 8.280 nan 0.000 0.530 87 F N 0.854 120.688 119.950 -0.192 0.000 2.628 87 F HA 0.428 4.955 4.527 0.001 0.000 0.309 87 F C -1.905 173.869 175.800 -0.045 0.000 1.108 87 F CA -1.415 56.547 58.000 -0.063 0.000 0.971 87 F CB 1.767 40.862 39.000 0.158 0.000 1.279 87 F HN -0.161 nan 8.300 nan 0.000 0.441 88 L N 6.292 127.335 121.223 -0.300 0.000 2.639 88 L HA 0.795 5.135 4.340 0.001 0.000 0.264 88 L C -2.031 174.599 176.870 -0.399 0.000 0.948 88 L CA -0.376 54.269 54.840 -0.326 0.000 0.912 88 L CB 1.797 43.700 42.059 -0.260 0.000 1.294 88 L HN 0.347 nan 8.230 nan 0.000 0.412 89 V N 4.829 124.536 119.914 -0.346 0.000 2.789 89 V HA 0.856 4.976 4.120 0.001 0.000 0.311 89 V C -0.465 175.602 176.094 -0.046 0.000 1.073 89 V CA -0.464 61.703 62.300 -0.223 0.000 0.921 89 V CB 2.092 33.749 31.823 -0.276 0.000 1.009 89 V HN 0.692 nan 8.190 nan 0.000 0.426 90 V N 0.648 120.558 119.914 -0.005 0.000 3.001 90 V HA 0.717 4.838 4.120 0.001 0.000 0.314 90 V C 0.085 176.202 176.094 0.038 0.000 1.099 90 V CA -0.899 61.422 62.300 0.035 0.000 0.989 90 V CB 1.893 33.721 31.823 0.009 0.000 1.040 90 V HN 0.863 nan 8.190 nan 0.000 0.434 91 N N 0.440 119.170 118.700 0.050 0.000 2.735 91 N HA -0.191 4.550 4.740 0.001 0.000 0.248 91 N C -0.274 175.286 175.510 0.084 0.000 1.083 91 N CA 1.414 54.493 53.050 0.049 0.000 0.703 91 N CB -0.987 37.511 38.487 0.019 0.000 1.005 91 N HN 1.057 nan 8.380 nan 0.000 0.550 92 M N 0.924 120.605 119.600 0.136 0.000 2.146 92 M HA 0.074 4.555 4.480 0.001 0.000 0.352 92 M C -0.039 176.400 176.300 0.231 0.000 1.343 92 M CA -0.006 55.396 55.300 0.170 0.000 1.115 92 M CB 0.372 33.087 32.600 0.191 0.000 1.657 92 M HN -0.058 nan 8.290 nan 0.000 0.471 93 K N 5.270 125.773 120.400 0.171 0.000 2.315 93 K HA 0.370 4.690 4.320 0.001 0.000 0.291 93 K C 0.778 177.505 176.600 0.212 0.000 1.074 93 K CA 0.375 56.767 56.287 0.175 0.000 0.936 93 K CB -0.061 32.499 32.500 0.101 0.000 1.049 93 K HN 1.019 nan 8.250 nan 0.000 0.471 94 G N 3.750 112.765 108.800 0.359 0.000 2.556 94 G HA2 -0.388 3.572 3.960 0.001 0.000 0.283 94 G HA3 -0.388 3.572 3.960 0.001 0.000 0.283 94 G C 0.293 175.267 174.900 0.123 0.000 1.177 94 G CA 0.328 45.566 45.100 0.230 0.000 0.978 94 G HN 0.779 nan 8.290 nan 0.000 0.554 95 N N 1.451 120.122 118.700 -0.048 0.000 2.251 95 N HA 0.188 4.928 4.740 0.001 0.000 0.217 95 N C 0.052 175.590 175.510 0.046 0.000 1.124 95 N CA 0.943 54.002 53.050 0.014 0.000 0.843 95 N CB 0.540 38.917 38.487 -0.184 0.000 1.024 95 N HN 0.553 nan 8.380 nan 0.000 0.501 96 D N 1.258 121.693 120.400 0.060 0.000 2.453 96 D HA 0.201 4.842 4.640 0.001 0.000 0.223 96 D C 1.376 177.727 176.300 0.085 0.000 1.183 96 D CA -0.460 53.571 54.000 0.052 0.000 0.933 96 D CB 0.111 40.934 40.800 0.039 0.000 1.038 96 D HN 0.101 nan 8.370 nan 0.000 0.513 97 I N 1.703 122.328 120.570 0.092 0.000 2.113 97 I HA -0.355 3.815 4.170 0.001 0.000 0.242 97 I C 2.263 178.453 176.117 0.122 0.000 1.064 97 I CA 1.513 62.893 61.300 0.132 0.000 1.320 97 I CB -0.595 37.508 38.000 0.171 0.000 1.028 97 I HN 0.417 nan 8.210 nan 0.000 0.406 98 S N 0.376 116.133 115.700 0.096 0.000 2.500 98 S HA -0.127 4.344 4.470 0.001 0.000 0.239 98 S C 1.900 176.543 174.600 0.071 0.000 0.989 98 S CA 1.057 59.308 58.200 0.085 0.000 0.951 98 S CB -0.658 62.578 63.200 0.060 0.000 0.759 98 S HN 0.604 nan 8.310 nan 0.000 0.523 99 S N 0.507 116.249 115.700 0.070 0.000 2.527 99 S HA 0.337 4.807 4.470 0.001 0.000 0.222 99 S C 1.013 175.653 174.600 0.065 0.000 0.985 99 S CA -0.002 58.236 58.200 0.063 0.000 0.921 99 S CB -0.576 62.663 63.200 0.064 0.000 0.772 99 S HN 0.666 nan 8.310 nan 0.000 0.529 100 G N 0.402 109.246 108.800 0.072 0.000 2.511 100 G HA2 0.502 4.463 3.960 0.001 0.000 0.316 100 G HA3 0.502 4.463 3.960 0.001 0.000 0.316 100 G C -0.866 174.059 174.900 0.042 0.000 1.210 100 G CA -0.638 44.498 45.100 0.059 0.000 0.969 100 G HN 0.215 nan 8.290 nan 0.000 0.492 101 T N 0.813 115.382 114.554 0.026 0.000 2.737 101 T HA 0.283 4.634 4.350 0.001 0.000 0.296 101 T C 0.402 175.101 174.700 -0.000 0.000 0.922 101 T CA -0.173 61.938 62.100 0.018 0.000 1.079 101 T CB 1.047 69.921 68.868 0.011 0.000 0.892 101 T HN 0.263 nan 8.240 nan 0.000 0.514 102 V N 6.472 126.396 119.914 0.017 0.000 2.415 102 V HA 0.098 4.219 4.120 0.001 0.000 0.267 102 V C 1.372 177.467 176.094 0.002 0.000 1.042 102 V CA 0.101 62.404 62.300 0.004 0.000 1.000 102 V CB 0.069 31.955 31.823 0.104 0.000 1.015 102 V HN 0.872 nan 8.190 nan 0.000 0.478 103 L N 2.949 124.149 121.223 -0.037 0.000 2.249 103 L HA 0.141 4.482 4.340 0.001 0.000 0.207 103 L C 0.755 177.612 176.870 -0.021 0.000 1.090 103 L CA 0.813 55.643 54.840 -0.016 0.000 0.802 103 L CB 0.150 42.200 42.059 -0.014 0.000 0.947 103 L HN 0.609 nan 8.230 nan 0.000 0.453 104 S N 0.009 115.681 115.700 -0.046 0.000 2.774 104 S HA 0.255 4.726 4.470 0.001 0.000 0.297 104 S C -0.574 174.082 174.600 0.093 0.000 1.143 104 S CA -0.702 57.458 58.200 -0.067 0.000 1.090 104 S CB 1.377 64.429 63.200 -0.247 0.000 1.019 104 S HN 0.107 nan 8.310 nan 0.000 0.482 105 E N 1.572 121.845 120.200 0.122 0.000 2.534 105 E HA -0.102 4.248 4.350 0.001 0.000 0.264 105 E C -0.476 176.277 176.600 0.255 0.000 0.981 105 E CA 0.377 56.922 56.400 0.242 0.000 0.948 105 E CB 0.313 30.089 29.700 0.126 0.000 0.934 105 E HN 0.617 nan 8.360 nan 0.000 0.459 106 Y N 2.936 123.310 120.300 0.123 0.000 2.721 106 Y HA 0.092 4.643 4.550 0.001 0.000 0.329 106 Y C -0.609 175.260 175.900 -0.051 0.000 1.211 106 Y CA 0.078 58.057 58.100 -0.201 0.000 1.512 106 Y CB 0.392 38.367 38.460 -0.809 0.000 1.249 106 Y HN 0.140 nan 8.280 nan 0.000 0.549 107 V N 7.132 126.728 119.914 -0.530 0.000 2.531 107 V HA 0.483 4.603 4.120 0.001 0.000 0.301 107 V C 0.580 176.450 176.094 -0.375 0.000 1.034 107 V CA -0.508 61.631 62.300 -0.267 0.000 0.865 107 V CB 1.364 33.153 31.823 -0.057 0.000 0.995 107 V HN 1.044 nan 8.190 nan 0.000 0.424 108 G N 2.643 111.326 108.800 -0.195 0.000 2.611 108 G HA2 0.325 4.285 3.960 0.001 0.000 0.273 108 G HA3 0.325 4.285 3.960 0.001 0.000 0.273 108 G C 0.158 174.979 174.900 -0.132 0.000 1.305 108 G CA -0.388 44.630 45.100 -0.137 0.000 1.010 108 G HN 0.696 nan 8.290 nan 0.000 0.509 109 S N -0.797 114.704 115.700 -0.333 0.000 2.515 109 S HA 0.375 4.846 4.470 0.001 0.000 0.285 109 S C 0.801 175.293 174.600 -0.181 0.000 1.265 109 S CA 0.328 58.266 58.200 -0.438 0.000 1.079 109 S CB 1.035 63.792 63.200 -0.738 0.000 0.877 109 S HN 1.000 nan 8.310 nan 0.000 0.493 110 G N 4.248 113.009 108.800 -0.066 0.000 4.959 110 G HA2 0.348 4.308 3.960 0.001 0.000 0.297 110 G HA3 0.348 4.308 3.960 0.001 0.000 0.297 110 G C -2.782 172.169 174.900 0.085 0.000 1.351 110 G CA -1.134 43.952 45.100 -0.024 0.000 1.016 110 G HN 0.451 nan 8.290 nan 0.000 0.592 111 P HA 0.221 nan 4.420 nan 0.000 0.271 111 P C -2.804 174.528 177.300 0.052 0.000 1.216 111 P CA -1.240 61.696 63.100 -0.273 0.000 0.771 111 P CB 1.491 32.751 31.700 -0.733 0.000 0.864 112 P HA 0.084 nan 4.420 nan 0.000 0.269 112 P C 0.070 177.443 177.300 0.121 0.000 1.215 112 P CA 0.023 63.194 63.100 0.119 0.000 0.780 112 P CB 0.370 32.120 31.700 0.084 0.000 0.898 113 K N 2.054 122.396 120.400 -0.096 0.000 2.401 113 K HA -0.019 4.301 4.320 0.001 0.000 0.278 113 K C 0.021 176.502 176.600 -0.198 0.000 1.018 113 K CA 0.242 56.265 56.287 -0.440 0.000 0.981 113 K CB -0.258 31.607 32.500 -1.057 0.000 0.933 113 K HN 0.490 nan 8.250 nan 0.000 0.477 114 D N 2.005 122.328 120.400 -0.128 0.000 2.981 114 D HA -0.134 4.506 4.640 0.001 0.000 0.223 114 D C 0.277 176.581 176.300 0.007 0.000 1.151 114 D CA 1.648 55.611 54.000 -0.061 0.000 0.827 114 D CB -1.224 39.514 40.800 -0.105 0.000 1.101 114 D HN 0.830 nan 8.370 nan 0.000 0.426 115 T N -2.925 111.674 114.554 0.076 0.000 3.069 115 T HA 0.474 4.825 4.350 0.001 0.000 0.252 115 T C 1.173 175.964 174.700 0.151 0.000 1.053 115 T CA 0.789 62.966 62.100 0.129 0.000 0.964 115 T CB 1.216 70.236 68.868 0.253 0.000 1.005 115 T HN 0.760 nan 8.240 nan 0.000 0.532 116 G N 1.627 110.510 108.800 0.138 0.000 2.568 116 G HA2 -0.116 3.845 3.960 0.001 0.000 0.222 116 G HA3 -0.116 3.845 3.960 0.001 0.000 0.222 116 G C -0.878 174.143 174.900 0.202 0.000 1.321 116 G CA -0.591 44.585 45.100 0.127 0.000 0.893 116 G HN 0.576 nan 8.290 nan 0.000 0.569 117 L N 1.382 122.705 121.223 0.166 0.000 2.292 117 L HA 0.451 4.791 4.340 0.001 0.000 0.284 117 L C 0.816 177.822 176.870 0.226 0.000 1.065 117 L CA -0.711 54.245 54.840 0.193 0.000 0.806 117 L CB 1.011 43.141 42.059 0.119 0.000 1.175 117 L HN 0.570 nan 8.230 nan 0.000 0.431 118 H N 3.025 122.091 119.070 -0.007 0.000 2.481 118 H HA 0.381 4.938 4.556 0.001 0.000 0.339 118 H C -0.463 174.646 175.328 -0.365 0.000 1.131 118 H CA -1.014 54.905 56.048 -0.216 0.000 1.301 118 H CB 1.411 30.971 29.762 -0.336 0.000 1.476 118 H HN 0.454 nan 8.280 nan 0.000 0.529 119 R N 2.016 122.295 120.500 -0.368 0.000 2.308 119 R HA 0.186 4.527 4.340 0.001 0.000 0.305 119 R C -1.154 174.681 176.300 -0.774 0.000 1.053 119 R CA -0.266 55.590 56.100 -0.407 0.000 0.957 119 R CB 0.554 30.685 30.300 -0.281 0.000 1.022 119 R HN 0.508 nan 8.270 nan 0.000 0.461 120 Y N 1.514 121.515 120.300 -0.497 0.000 2.376 120 Y HA 0.263 4.813 4.550 0.001 0.000 0.326 120 Y C -0.310 175.293 175.900 -0.495 0.000 0.970 120 Y CA -0.882 56.793 58.100 -0.709 0.000 1.248 120 Y CB 1.564 39.100 38.460 -1.539 0.000 1.117 120 Y HN 0.223 nan 8.280 nan 0.000 0.476 121 V N 3.111 122.914 119.914 -0.186 0.000 2.350 121 V HA 0.208 4.328 4.120 0.001 0.000 0.276 121 V C -0.667 175.479 176.094 0.086 0.000 1.028 121 V CA -1.172 61.125 62.300 -0.006 0.000 0.860 121 V CB 0.318 32.154 31.823 0.022 0.000 0.990 121 V HN 0.685 nan 8.190 nan 0.000 0.453 122 W N 5.550 126.989 121.300 0.232 0.000 2.338 122 W HA 0.695 5.356 4.660 0.001 0.000 0.307 122 W C -0.329 176.312 176.519 0.205 0.000 1.167 122 W CA -0.286 57.209 57.345 0.251 0.000 1.208 122 W CB 1.071 30.691 29.460 0.266 0.000 1.228 122 W HN 0.371 nan 8.180 nan 0.000 0.499 123 L N 4.161 125.636 121.223 0.421 0.000 2.408 123 L HA 0.667 5.008 4.340 0.001 0.000 0.268 123 L C -0.714 176.193 176.870 0.062 0.000 0.986 123 L CA -1.265 53.671 54.840 0.160 0.000 0.820 123 L CB 1.864 44.041 42.059 0.196 0.000 1.303 123 L HN -0.021 nan 8.230 nan 0.000 0.411 124 V N 2.058 121.818 119.914 -0.257 0.000 2.540 124 V HA 0.491 4.611 4.120 0.001 0.000 0.302 124 V C -1.248 174.646 176.094 -0.334 0.000 1.035 124 V CA -0.683 61.449 62.300 -0.280 0.000 0.873 124 V CB 1.838 33.202 31.823 -0.764 0.000 0.992 124 V HN 0.425 nan 8.190 nan 0.000 0.428 125 Y N 1.425 121.764 120.300 0.065 0.000 2.409 125 Y HA 0.479 5.029 4.550 0.001 0.000 0.343 125 Y C 0.312 176.335 175.900 0.205 0.000 0.973 125 Y CA -0.733 57.436 58.100 0.115 0.000 1.064 125 Y CB 1.755 40.291 38.460 0.126 0.000 1.207 125 Y HN 0.620 nan 8.280 nan 0.000 0.452 126 E N 2.810 123.188 120.200 0.298 0.000 2.289 126 E HA 0.197 4.548 4.350 0.001 0.000 0.278 126 E C -1.021 175.587 176.600 0.014 0.000 1.032 126 E CA -0.383 56.070 56.400 0.089 0.000 0.854 126 E CB 0.711 30.483 29.700 0.120 0.000 1.046 126 E HN 0.618 nan 8.360 nan 0.000 0.409 127 Q N 2.515 122.241 119.800 -0.124 0.000 2.205 127 Q HA 0.175 4.515 4.340 0.001 0.000 0.249 127 Q C 0.178 176.133 176.000 -0.074 0.000 0.948 127 Q CA -0.770 54.999 55.803 -0.057 0.000 0.895 127 Q CB 1.418 30.128 28.738 -0.046 0.000 1.249 127 Q HN 0.505 nan 8.270 nan 0.000 0.458 128 E N 0.368 120.550 120.200 -0.030 0.000 2.364 128 E HA 0.049 4.399 4.350 0.001 0.000 0.196 128 E C -0.096 176.486 176.600 -0.031 0.000 0.990 128 E CA 0.395 56.779 56.400 -0.027 0.000 0.886 128 E CB 0.652 30.348 29.700 -0.006 0.000 0.866 128 E HN 0.381 nan 8.360 nan 0.000 0.493 129 Q N -0.697 119.084 119.800 -0.031 0.000 2.687 129 Q HA 0.346 4.686 4.340 0.001 0.000 0.295 129 Q C -2.838 173.145 176.000 -0.028 0.000 0.920 129 Q CA -2.022 53.764 55.803 -0.028 0.000 0.766 129 Q CB 1.883 30.605 28.738 -0.026 0.000 1.467 129 Q HN -0.200 nan 8.270 nan 0.000 0.415 130 P HA 0.156 nan 4.420 nan 0.000 0.267 130 P C -0.781 176.495 177.300 -0.039 0.000 1.200 130 P CA 0.137 63.222 63.100 -0.026 0.000 0.772 130 P CB 0.363 32.053 31.700 -0.018 0.000 0.855 131 L N 2.706 123.889 121.223 -0.066 0.000 2.325 131 L HA 0.412 4.752 4.340 0.001 0.000 0.279 131 L C 0.673 177.470 176.870 -0.121 0.000 1.054 131 L CA -0.470 54.291 54.840 -0.131 0.000 0.804 131 L CB 0.833 42.721 42.059 -0.284 0.000 1.200 131 L HN 0.383 nan 8.230 nan 0.000 0.436 132 N N 1.893 120.536 118.700 -0.096 0.000 2.524 132 N HA 0.316 5.057 4.740 0.001 0.000 0.261 132 N C -1.426 174.075 175.510 -0.015 0.000 0.998 132 N CA -0.324 52.703 53.050 -0.040 0.000 0.915 132 N CB 1.209 39.702 38.487 0.010 0.000 1.187 132 N HN 0.525 nan 8.380 nan 0.000 0.507 133 C N 1.740 121.007 119.300 -0.054 0.000 2.435 133 C HA 0.436 4.897 4.460 0.001 0.000 0.333 133 C C 1.451 176.513 174.990 0.120 0.000 1.202 133 C CA -0.797 58.243 59.018 0.037 0.000 1.830 133 C CB 1.541 29.238 27.740 -0.072 0.000 2.326 133 C HN 0.713 nan 8.230 nan 0.000 0.507 134 D N -0.104 120.410 120.400 0.190 0.000 2.349 134 D HA -0.003 4.637 4.640 0.001 0.000 0.214 134 D C 0.079 176.457 176.300 0.129 0.000 1.063 134 D CA 0.090 54.166 54.000 0.128 0.000 0.847 134 D CB 0.038 40.901 40.800 0.105 0.000 0.933 134 D HN 0.546 nan 8.370 nan 0.000 0.513 135 E N 2.894 123.205 120.200 0.185 0.000 2.481 135 E HA 0.102 4.452 4.350 0.001 0.000 0.263 135 E C -1.987 174.677 176.600 0.106 0.000 0.992 135 E CA -0.821 55.684 56.400 0.175 0.000 0.938 135 E CB 0.247 30.100 29.700 0.255 0.000 0.933 135 E HN 0.239 nan 8.360 nan 0.000 0.453 136 P HA 0.057 nan 4.420 nan 0.000 0.271 136 P C -0.507 176.816 177.300 0.038 0.000 1.218 136 P CA -0.186 62.943 63.100 0.048 0.000 0.780 136 P CB 0.593 32.313 31.700 0.033 0.000 0.901 137 I N 3.485 124.071 120.570 0.027 0.000 2.363 137 I HA 0.177 4.347 4.170 0.001 0.000 0.292 137 I C 0.770 176.888 176.117 0.002 0.000 1.075 137 I CA -0.191 61.120 61.300 0.018 0.000 1.333 137 I CB -0.553 37.460 38.000 0.022 0.000 1.415 137 I HN 0.222 nan 8.210 nan 0.000 0.502 138 L N 6.018 127.230 121.223 -0.018 0.000 2.322 138 L HA 0.432 4.772 4.340 0.001 0.000 0.279 138 L C 0.781 177.628 176.870 -0.037 0.000 1.036 138 L CA -0.473 54.337 54.840 -0.049 0.000 0.807 138 L CB 1.691 43.680 42.059 -0.117 0.000 1.226 138 L HN 0.659 nan 8.230 nan 0.000 0.433 139 S N -0.157 115.523 115.700 -0.034 0.000 2.713 139 S HA 0.235 4.706 4.470 0.001 0.000 0.283 139 S C 0.410 174.995 174.600 -0.025 0.000 1.161 139 S CA -0.778 57.415 58.200 -0.011 0.000 0.999 139 S CB 1.288 64.487 63.200 -0.001 0.000 1.039 139 S HN 0.715 nan 8.310 nan 0.000 0.548 140 N N -0.274 118.427 118.700 0.001 0.000 2.362 140 N HA 0.084 4.825 4.740 0.001 0.000 0.204 140 N C -0.023 175.488 175.510 0.001 0.000 1.166 140 N CA -0.215 52.836 53.050 0.000 0.000 0.831 140 N CB -0.324 38.178 38.487 0.025 0.000 1.008 140 N HN 0.683 nan 8.380 nan 0.000 0.472 141 K N -0.614 119.785 120.400 -0.001 0.000 2.537 141 K HA 0.219 4.540 4.320 0.001 0.000 0.206 141 K C -0.581 176.019 176.600 0.001 0.000 1.041 141 K CA -0.298 55.990 56.287 0.002 0.000 1.090 141 K CB 0.573 33.077 32.500 0.005 0.000 0.833 141 K HN 0.145 nan 8.250 nan 0.000 0.493 142 S N -1.398 114.300 115.700 -0.004 0.000 2.537 142 S HA 0.404 4.874 4.470 0.001 0.000 0.271 142 S C 0.131 174.730 174.600 -0.001 0.000 1.148 142 S CA -0.629 57.569 58.200 -0.003 0.000 0.868 142 S CB 1.459 64.648 63.200 -0.018 0.000 1.115 142 S HN 0.200 nan 8.310 nan 0.000 0.461 143 G N 1.348 110.169 108.800 0.035 0.000 3.088 143 G HA2 0.198 4.159 3.960 0.001 0.000 0.217 143 G HA3 0.198 4.159 3.960 0.001 0.000 0.217 143 G C -0.299 174.553 174.900 -0.081 0.000 1.159 143 G CA -0.232 44.917 45.100 0.083 0.000 0.760 143 G HN 0.675 nan 8.290 nan 0.000 0.550 144 D N 1.444 121.797 120.400 -0.079 0.000 2.458 144 D HA 0.132 4.773 4.640 0.001 0.000 0.243 144 D C 0.804 177.022 176.300 -0.137 0.000 1.146 144 D CA 0.340 54.288 54.000 -0.087 0.000 0.877 144 D CB 0.412 41.183 40.800 -0.049 0.000 1.176 144 D HN 0.090 nan 8.370 nan 0.000 0.461 145 N N 1.538 120.166 118.700 -0.119 0.000 2.850 145 N HA -0.203 4.537 4.740 0.001 0.000 0.249 145 N C 0.718 176.146 175.510 -0.136 0.000 1.060 145 N CA 0.378 53.377 53.050 -0.086 0.000 0.825 145 N CB -0.326 38.141 38.487 -0.034 0.000 1.132 145 N HN 0.440 nan 8.380 nan 0.000 0.564 146 R N 0.440 120.699 120.500 -0.402 0.000 2.128 146 R HA 0.148 4.489 4.340 0.001 0.000 0.211 146 R C 1.520 177.414 176.300 -0.678 0.000 1.067 146 R CA 1.097 56.688 56.100 -0.848 0.000 1.010 146 R CB -0.221 28.956 30.300 -1.870 0.000 0.922 146 R HN 0.215 nan 8.270 nan 0.000 0.457 147 G N 0.633 109.139 108.800 -0.490 0.000 2.562 147 G HA2 0.192 4.152 3.960 0.001 0.000 0.275 147 G HA3 0.192 4.152 3.960 0.001 0.000 0.275 147 G C -0.319 174.628 174.900 0.078 0.000 1.196 147 G CA -0.432 44.603 45.100 -0.107 0.000 0.908 147 G HN 0.093 nan 8.290 nan 0.000 0.524 148 K N -1.287 119.233 120.400 0.199 0.000 3.035 148 K HA -0.230 4.091 4.320 0.001 0.000 0.262 148 K C -0.414 176.260 176.600 0.122 0.000 1.024 148 K CA 0.516 56.900 56.287 0.161 0.000 0.748 148 K CB -1.292 31.290 32.500 0.137 0.000 1.247 148 K HN 0.351 nan 8.250 nan 0.000 0.482 149 F N 1.787 121.718 119.950 -0.031 0.000 2.394 149 F HA 0.250 4.777 4.527 0.001 0.000 0.340 149 F C 0.299 176.066 175.800 -0.056 0.000 1.105 149 F CA -0.504 57.420 58.000 -0.126 0.000 1.124 149 F CB 0.743 39.560 39.000 -0.304 0.000 1.145 149 F HN -0.192 nan 8.300 nan 0.000 0.505 150 K N 6.944 126.926 120.400 -0.698 0.000 2.521 150 K HA 0.196 4.517 4.320 0.001 0.000 0.248 150 K C 0.551 176.749 176.600 -0.670 0.000 0.978 150 K CA -0.328 55.690 56.287 -0.448 0.000 0.947 150 K CB 1.412 33.768 32.500 -0.241 0.000 1.165 150 K HN 0.680 nan 8.250 nan 0.000 0.445 151 V N 2.654 122.369 119.914 -0.330 0.000 2.332 151 V HA -0.276 3.845 4.120 0.001 0.000 0.248 151 V C 2.242 178.329 176.094 -0.012 0.000 1.055 151 V CA 2.452 64.723 62.300 -0.049 0.000 1.038 151 V CB -0.003 32.006 31.823 0.311 0.000 0.651 151 V HN 0.895 nan 8.190 nan 0.000 0.450 152 E N -0.391 119.814 120.200 0.009 0.000 2.070 152 E HA -0.322 4.029 4.350 0.001 0.000 0.197 152 E C 2.120 178.676 176.600 -0.073 0.000 1.004 152 E CA 2.209 58.615 56.400 0.010 0.000 0.805 152 E CB -0.278 29.439 29.700 0.028 0.000 0.744 152 E HN 0.816 nan 8.360 nan 0.000 0.451 153 E N -0.396 119.727 120.200 -0.128 0.000 2.051 153 E HA -0.173 4.177 4.350 0.001 0.000 0.192 153 E C 1.900 178.397 176.600 -0.172 0.000 0.991 153 E CA 1.196 57.501 56.400 -0.158 0.000 0.799 153 E CB -0.292 29.302 29.700 -0.175 0.000 0.748 153 E HN 0.302 nan 8.360 nan 0.000 0.449 154 F N 2.296 122.047 119.950 -0.332 0.000 2.095 154 F HA -0.259 4.269 4.527 0.001 0.000 0.298 154 F C 2.361 178.087 175.800 -0.122 0.000 1.104 154 F CA 2.150 60.014 58.000 -0.226 0.000 1.232 154 F CB -0.018 38.837 39.000 -0.241 0.000 0.987 154 F HN -0.112 nan 8.300 nan 0.000 0.475 155 R N 0.517 120.963 120.500 -0.090 0.000 2.115 155 R HA -0.041 4.299 4.340 0.001 0.000 0.226 155 R C 1.797 177.960 176.300 -0.229 0.000 1.100 155 R CA 1.632 57.581 56.100 -0.252 0.000 0.980 155 R CB -0.906 29.037 30.300 -0.595 0.000 0.875 155 R HN 0.209 nan 8.270 nan 0.000 0.445 156 K N 0.825 121.095 120.400 -0.216 0.000 2.217 156 K HA -0.040 4.281 4.320 0.001 0.000 0.202 156 K C 1.894 178.285 176.600 -0.347 0.000 1.051 156 K CA 1.120 57.267 56.287 -0.234 0.000 0.952 156 K CB -0.063 32.321 32.500 -0.193 0.000 0.736 156 K HN 0.246 nan 8.250 nan 0.000 0.453 157 K N 0.584 120.742 120.400 -0.403 0.000 2.063 157 K HA -0.163 4.157 4.320 0.001 0.000 0.208 157 K C 0.895 177.145 176.600 -0.583 0.000 1.048 157 K CA 1.466 57.421 56.287 -0.554 0.000 0.928 157 K CB -0.017 32.044 32.500 -0.732 0.000 0.713 157 K HN 0.103 nan 8.250 nan 0.000 0.442 158 Y N 0.331 120.485 120.300 -0.242 0.000 2.495 158 Y HA 0.100 4.651 4.550 0.001 0.000 0.293 158 Y C -0.452 175.488 175.900 0.067 0.000 1.186 158 Y CA 0.090 58.121 58.100 -0.115 0.000 1.266 158 Y CB -0.297 37.981 38.460 -0.303 0.000 1.101 158 Y HN 0.223 nan 8.280 nan 0.000 0.517 159 H N -1.348 117.662 119.070 -0.100 0.000 2.770 159 H HA -0.175 4.381 4.556 0.001 0.000 0.309 159 H C -0.492 174.822 175.328 -0.023 0.000 1.206 159 H CA 0.106 56.117 56.048 -0.060 0.000 1.147 159 H CB -2.135 27.601 29.762 -0.043 0.000 1.422 159 H HN 0.292 nan 8.280 nan 0.000 0.420 160 L N -0.821 120.429 121.223 0.045 0.000 2.416 160 L HA 0.591 4.932 4.340 0.001 0.000 0.262 160 L C 1.609 178.529 176.870 0.083 0.000 1.093 160 L CA -0.122 54.760 54.840 0.070 0.000 0.801 160 L CB 1.161 43.245 42.059 0.042 0.000 1.191 160 L HN 0.351 nan 8.230 nan 0.000 0.459 161 G N -0.265 108.621 108.800 0.142 0.000 2.543 161 G HA2 0.586 4.547 3.960 0.001 0.000 0.267 161 G HA3 0.586 4.547 3.960 0.001 0.000 0.267 161 G C -0.426 174.593 174.900 0.199 0.000 1.406 161 G CA -0.292 44.881 45.100 0.122 0.000 1.048 161 G HN 0.788 nan 8.290 nan 0.000 0.548 162 A N -0.028 122.856 122.820 0.106 0.000 2.448 162 A HA 0.531 4.851 4.320 0.001 0.000 0.239 162 A C -2.075 175.496 177.584 -0.021 0.000 1.080 162 A CA -0.567 51.505 52.037 0.058 0.000 0.779 162 A CB -0.375 18.603 19.000 -0.037 0.000 1.026 162 A HN 0.404 nan 8.150 nan 0.000 0.499 163 P HA 0.137 nan 4.420 nan 0.000 0.268 163 P C 1.011 178.103 177.300 -0.347 0.000 1.205 163 P CA 0.049 62.805 63.100 -0.575 0.000 0.771 163 P CB 0.472 31.739 31.700 -0.721 0.000 0.858 164 V N 0.147 119.888 119.914 -0.288 0.000 2.719 164 V HA 0.328 4.449 4.120 0.001 0.000 0.252 164 V C 0.704 176.658 176.094 -0.234 0.000 1.065 164 V CA 1.275 63.486 62.300 -0.147 0.000 1.086 164 V CB -1.205 30.644 31.823 0.044 0.000 0.700 164 V HN 0.609 nan 8.190 nan 0.000 0.467 165 A N -1.359 121.201 122.820 -0.434 0.000 2.604 165 A HA 0.899 5.219 4.320 0.001 0.000 0.295 165 A C -0.328 177.082 177.584 -0.291 0.000 1.067 165 A CA -0.008 51.812 52.037 -0.361 0.000 0.683 165 A CB 1.349 19.996 19.000 -0.589 0.000 1.281 165 A HN 1.343 nan 8.150 nan 0.000 0.407 166 G N -0.926 107.818 108.800 -0.094 0.000 2.547 166 G HA2 0.744 4.705 3.960 0.001 0.000 0.291 166 G HA3 0.744 4.705 3.960 0.001 0.000 0.291 166 G C -0.948 174.174 174.900 0.369 0.000 1.471 166 G CA 0.492 45.674 45.100 0.135 0.000 0.798 166 G HN 1.512 nan 8.290 nan 0.000 0.504 167 T N -2.031 112.837 114.554 0.523 0.000 2.693 167 T HA 0.636 4.986 4.350 0.001 0.000 0.304 167 T C -1.758 173.187 174.700 0.408 0.000 1.471 167 T CA 0.241 62.626 62.100 0.473 0.000 0.993 167 T CB 1.259 70.338 68.868 0.351 0.000 1.554 167 T HN 1.882 nan 8.240 nan 0.000 0.496 168 C N 2.645 122.124 119.300 0.297 0.000 2.880 168 C HA 0.930 5.391 4.460 0.001 0.000 0.320 168 C C -1.762 173.408 174.990 0.301 0.000 1.176 168 C CA -0.898 58.234 59.018 0.189 0.000 1.390 168 C CB -0.101 27.601 27.740 -0.062 0.000 1.846 168 C HN 0.838 nan 8.230 nan 0.000 0.478 169 F N 2.874 122.978 119.950 0.256 0.000 2.593 169 F HA 0.836 5.364 4.527 0.001 0.000 0.320 169 F C -0.663 175.281 175.800 0.239 0.000 1.060 169 F CA -0.751 57.385 58.000 0.226 0.000 0.940 169 F CB 1.171 40.324 39.000 0.255 0.000 1.268 169 F HN 0.657 nan 8.300 nan 0.000 0.475 170 Q N 1.569 121.612 119.800 0.405 0.000 2.348 170 Q HA 0.868 5.208 4.340 0.001 0.000 0.271 170 Q C -1.334 174.918 176.000 0.420 0.000 1.067 170 Q CA -1.471 54.522 55.803 0.316 0.000 0.839 170 Q CB 2.415 31.251 28.738 0.163 0.000 1.354 170 Q HN 1.040 nan 8.270 nan 0.000 0.447 171 A N 1.382 124.445 122.820 0.405 0.000 2.589 171 A HA 0.553 4.873 4.320 0.001 0.000 0.296 171 A C -1.448 176.262 177.584 0.210 0.000 1.062 171 A CA -0.779 51.428 52.037 0.284 0.000 0.686 171 A CB 1.610 20.738 19.000 0.214 0.000 1.282 171 A HN 0.800 nan 8.150 nan 0.000 0.404 172 E N 0.641 120.913 120.200 0.120 0.000 2.355 172 E HA 0.518 4.869 4.350 0.001 0.000 0.261 172 E C -0.580 176.079 176.600 0.098 0.000 0.943 172 E CA -0.941 55.526 56.400 0.111 0.000 0.806 172 E CB 0.970 30.755 29.700 0.141 0.000 1.286 172 E HN 0.721 nan 8.360 nan 0.000 0.424 173 W N 2.895 124.167 121.300 -0.047 0.000 2.391 173 W HA 0.008 4.668 4.660 0.001 0.000 0.339 173 W C -0.462 176.037 176.519 -0.034 0.000 1.252 173 W CA 1.122 58.437 57.345 -0.050 0.000 1.304 173 W CB 0.495 29.925 29.460 -0.049 0.000 1.179 173 W HN 0.660 nan 8.180 nan 0.000 0.567 174 D N 2.404 122.315 120.400 -0.815 0.000 2.652 174 D HA 0.105 4.745 4.640 0.001 0.000 0.285 174 D C 0.288 175.682 176.300 -1.510 0.000 1.173 174 D CA -0.214 53.304 54.000 -0.804 0.000 0.981 174 D CB 0.620 41.203 40.800 -0.361 0.000 1.440 174 D HN 0.417 nan 8.370 nan 0.000 0.485 175 D N -1.201 118.687 120.400 -0.853 0.000 2.371 175 D HA -0.088 4.552 4.640 0.001 0.000 0.221 175 D C 1.437 177.491 176.300 -0.410 0.000 0.986 175 D CA 1.045 54.675 54.000 -0.616 0.000 0.899 175 D CB -0.265 40.429 40.800 -0.177 0.000 0.902 175 D HN 0.252 nan 8.370 nan 0.000 0.530 176 S N -0.428 115.028 115.700 -0.406 0.000 2.562 176 S HA 0.007 4.478 4.470 0.001 0.000 0.221 176 S C 1.774 176.227 174.600 -0.245 0.000 0.975 176 S CA 0.061 58.108 58.200 -0.254 0.000 0.918 176 S CB -0.361 62.716 63.200 -0.206 0.000 0.772 176 S HN 0.154 nan 8.310 nan 0.000 0.531 177 V N 2.766 122.436 119.914 -0.407 0.000 2.358 177 V HA 0.002 4.122 4.120 0.001 0.000 0.246 177 V C -0.378 175.741 176.094 0.041 0.000 1.047 177 V CA 1.466 63.627 62.300 -0.232 0.000 1.035 177 V CB -1.679 29.875 31.823 -0.448 0.000 0.658 177 V HN 0.365 nan 8.190 nan 0.000 0.452 178 P HA -0.225 nan 4.420 nan 0.000 0.215 178 P C 1.747 179.108 177.300 0.102 0.000 1.157 178 P CA 1.644 64.817 63.100 0.123 0.000 0.874 178 P CB -0.048 31.735 31.700 0.138 0.000 0.790 179 K N -0.144 120.279 120.400 0.038 0.000 2.032 179 K HA -0.173 4.147 4.320 0.001 0.000 0.209 179 K C 2.067 178.679 176.600 0.020 0.000 1.048 179 K CA 1.317 57.616 56.287 0.020 0.000 0.927 179 K CB -0.861 31.630 32.500 -0.015 0.000 0.712 179 K HN 0.083 nan 8.250 nan 0.000 0.441 180 L N 0.622 121.846 121.223 0.003 0.000 2.079 180 L HA -0.226 4.114 4.340 0.001 0.000 0.210 180 L C 2.360 179.187 176.870 -0.072 0.000 1.081 180 L CA 1.527 56.338 54.840 -0.048 0.000 0.752 180 L CB -0.324 41.678 42.059 -0.095 0.000 0.896 180 L HN 0.433 nan 8.230 nan 0.000 0.433 181 H N -1.409 117.639 119.070 -0.036 0.000 2.462 181 H HA -0.151 4.406 4.556 0.001 0.000 0.292 181 H C 1.614 176.941 175.328 -0.002 0.000 1.049 181 H CA 1.272 57.307 56.048 -0.021 0.000 1.334 181 H CB 0.174 29.932 29.762 -0.007 0.000 1.404 181 H HN 0.470 nan 8.280 nan 0.000 0.544 182 D N 1.130 121.594 120.400 0.107 0.000 2.117 182 D HA -0.163 4.478 4.640 0.001 0.000 0.198 182 D C 2.186 178.505 176.300 0.032 0.000 0.982 182 D CA 0.951 54.988 54.000 0.061 0.000 0.828 182 D CB 0.051 40.879 40.800 0.047 0.000 0.967 182 D HN 0.389 nan 8.370 nan 0.000 0.464 183 Q N -0.204 119.604 119.800 0.013 0.000 2.084 183 Q HA -0.096 4.245 4.340 0.001 0.000 0.202 183 Q C 2.123 178.120 176.000 -0.004 0.000 0.978 183 Q CA 0.921 56.724 55.803 -0.000 0.000 0.844 183 Q CB -0.037 28.694 28.738 -0.013 0.000 0.898 183 Q HN 0.331 nan 8.270 nan 0.000 0.426 184 L N 0.316 121.527 121.223 -0.021 0.000 2.627 184 L HA 0.129 4.469 4.340 0.001 0.000 0.233 184 L C 1.661 178.540 176.870 0.016 0.000 1.144 184 L CA 0.083 54.917 54.840 -0.010 0.000 0.892 184 L CB -0.111 41.918 42.059 -0.050 0.000 1.039 184 L HN 0.167 nan 8.230 nan 0.000 0.442 185 A N 0.249 123.084 122.820 0.024 0.000 2.252 185 A HA 0.430 4.750 4.320 0.001 0.000 0.207 185 A C 1.337 178.935 177.584 0.024 0.000 1.194 185 A CA 0.623 52.680 52.037 0.034 0.000 0.809 185 A CB -0.555 18.470 19.000 0.041 0.000 0.814 185 A HN 0.473 nan 8.150 nan 0.000 0.482 186 G N 0.000 108.810 108.800 0.017 0.000 5.446 186 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 186 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 186 G CA 0.000 45.107 45.100 0.012 0.000 0.502 186 G HN 0.000 nan 8.290 nan 0.000 0.925