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 2bkk_1_D DATA FIRST_RESID 11 DATA SEQUENCE GSDLGKKLLE AARAGQDDEV RILMANGADV NANDWFGITP LHLVVNNGHL DATA SEQUENCE EIIEVLLKYA ADVNASDKSG WTPLHLAAYR GHLEIVEVLL KYGADVNAMD DATA SEQUENCE YQGYTPLHLA AEDGHLEIVE VLLKYGADVN AQDKFGKTAF DISIDNGNED DATA SEQUENCE LAEILQK 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 11 G HA2 0.000 nan 3.960 nan 0.000 0.244 11 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 11 G C 0.000 174.875 174.900 -0.041 0.000 0.946 11 G CA 0.000 45.075 45.100 -0.041 0.000 0.502 12 S N 0.231 115.897 115.700 -0.056 0.000 2.607 12 S HA 0.631 5.100 4.470 -0.002 0.000 0.273 12 S C 0.337 174.903 174.600 -0.057 0.000 1.148 12 S CA 0.107 58.276 58.200 -0.050 0.000 0.833 12 S CB 2.345 65.514 63.200 -0.052 0.000 1.130 12 S HN 0.406 nan 8.310 nan 0.000 0.470 13 D N 0.681 121.055 120.400 -0.044 0.000 2.213 13 D HA -0.023 4.616 4.640 -0.002 0.000 0.205 13 D C 1.591 177.860 176.300 -0.051 0.000 0.961 13 D CA 0.434 54.411 54.000 -0.038 0.000 0.853 13 D CB -0.036 40.750 40.800 -0.023 0.000 0.967 13 D HN 0.544 nan 8.370 nan 0.000 0.496 14 L N 0.812 122.001 121.223 -0.057 0.000 2.079 14 L HA -0.097 4.242 4.340 -0.002 0.000 0.210 14 L C 2.724 179.535 176.870 -0.098 0.000 1.081 14 L CA 1.621 56.420 54.840 -0.069 0.000 0.752 14 L CB -0.542 41.476 42.059 -0.067 0.000 0.896 14 L HN 0.185 nan 8.230 nan 0.000 0.433 15 G N -0.684 108.048 108.800 -0.114 0.000 2.408 15 G HA2 -0.207 3.752 3.960 -0.002 0.000 0.217 15 G HA3 -0.207 3.752 3.960 -0.002 0.000 0.217 15 G C 1.640 176.408 174.900 -0.221 0.000 1.150 15 G CA 0.262 45.264 45.100 -0.164 0.000 0.776 15 G HN 0.156 nan 8.290 nan 0.000 0.542 16 K N 0.849 121.143 120.400 -0.177 0.000 2.057 16 K HA -0.006 4.313 4.320 -0.002 0.000 0.207 16 K C 2.386 178.913 176.600 -0.122 0.000 1.049 16 K CA 0.875 57.061 56.287 -0.169 0.000 0.931 16 K CB -0.322 32.152 32.500 -0.044 0.000 0.714 16 K HN 0.288 nan 8.250 nan 0.000 0.440 17 K N 0.626 120.976 120.400 -0.084 0.000 2.097 17 K HA -0.110 4.209 4.320 -0.002 0.000 0.205 17 K C 2.131 178.679 176.600 -0.086 0.000 1.050 17 K CA 0.711 56.965 56.287 -0.055 0.000 0.938 17 K CB -0.191 32.282 32.500 -0.044 0.000 0.718 17 K HN -0.037 nan 8.250 nan 0.000 0.442 18 L N 1.462 122.606 121.223 -0.132 0.000 2.027 18 L HA -0.124 4.215 4.340 -0.002 0.000 0.206 18 L C 1.887 178.646 176.870 -0.185 0.000 1.074 18 L CA 1.445 56.198 54.840 -0.145 0.000 0.745 18 L CB -0.394 41.569 42.059 -0.161 0.000 0.898 18 L HN 0.095 nan 8.230 nan 0.000 0.433 19 L N -0.416 120.616 121.223 -0.317 0.000 2.012 19 L HA -0.242 4.097 4.340 -0.002 0.000 0.210 19 L C 2.632 179.349 176.870 -0.256 0.000 1.073 19 L CA 1.745 56.278 54.840 -0.511 0.000 0.748 19 L CB -0.687 40.654 42.059 -1.197 0.000 0.891 19 L HN 0.355 nan 8.230 nan 0.000 0.431 20 E N 0.395 120.550 120.200 -0.076 0.000 2.077 20 E HA -0.205 4.144 4.350 -0.002 0.000 0.193 20 E C 2.064 178.709 176.600 0.075 0.000 0.989 20 E CA 1.546 58.040 56.400 0.157 0.000 0.800 20 E CB -0.152 29.651 29.700 0.171 0.000 0.746 20 E HN 0.374 nan 8.360 nan 0.000 0.452 21 A N 0.786 123.611 122.820 0.010 0.000 1.902 21 A HA -0.011 4.308 4.320 -0.002 0.000 0.217 21 A C 2.454 180.040 177.584 0.003 0.000 1.181 21 A CA 2.100 54.141 52.037 0.006 0.000 0.623 21 A CB -1.013 17.978 19.000 -0.014 0.000 0.818 21 A HN 0.402 nan 8.150 nan 0.000 0.443 22 A N -0.477 122.329 122.820 -0.022 0.000 1.898 22 A HA -0.143 4.176 4.320 -0.002 0.000 0.216 22 A C 2.285 179.864 177.584 -0.008 0.000 1.181 22 A CA 1.562 53.582 52.037 -0.029 0.000 0.620 22 A CB -0.520 18.448 19.000 -0.054 0.000 0.819 22 A HN 0.488 nan 8.150 nan 0.000 0.442 23 R N -0.117 120.415 120.500 0.053 0.000 2.081 23 R HA -0.114 4.225 4.340 -0.002 0.000 0.235 23 R C 2.068 178.399 176.300 0.051 0.000 1.131 23 R CA 1.593 57.759 56.100 0.109 0.000 0.960 23 R CB -0.398 30.063 30.300 0.268 0.000 0.856 23 R HN 0.430 nan 8.270 nan 0.000 0.436 24 A N -0.379 122.472 122.820 0.050 0.000 2.169 24 A HA 0.161 4.480 4.320 -0.002 0.000 0.212 24 A C 1.218 178.819 177.584 0.028 0.000 1.153 24 A CA 0.913 52.973 52.037 0.039 0.000 0.756 24 A CB -0.156 18.873 19.000 0.049 0.000 0.813 24 A HN 0.583 nan 8.150 nan 0.000 0.471 25 G N -0.942 107.854 108.800 -0.006 0.000 2.212 25 G HA2 -0.234 3.725 3.960 -0.002 0.000 0.255 25 G HA3 -0.234 3.725 3.960 -0.002 0.000 0.255 25 G C -0.055 174.931 174.900 0.143 0.000 1.062 25 G CA 0.366 45.474 45.100 0.013 0.000 0.815 25 G HN 0.500 nan 8.290 nan 0.000 0.497 26 Q N 0.409 120.256 119.800 0.078 0.000 2.681 26 Q HA 0.404 4.743 4.340 -0.002 0.000 0.222 26 Q C 1.262 177.300 176.000 0.063 0.000 1.258 26 Q CA -0.185 55.658 55.803 0.067 0.000 1.014 26 Q CB 0.470 29.231 28.738 0.039 0.000 1.384 26 Q HN 0.403 nan 8.270 nan 0.000 0.570 27 D N 0.899 121.354 120.400 0.092 0.000 2.123 27 D HA -0.193 4.446 4.640 -0.002 0.000 0.196 27 D C 0.677 177.001 176.300 0.041 0.000 0.992 27 D CA 1.214 55.260 54.000 0.077 0.000 0.833 27 D CB 0.280 41.129 40.800 0.082 0.000 0.954 27 D HN 0.486 nan 8.370 nan 0.000 0.455 28 D N 0.098 120.516 120.400 0.031 0.000 2.117 28 D HA -0.129 4.510 4.640 -0.002 0.000 0.198 28 D C 1.943 178.252 176.300 0.014 0.000 0.982 28 D CA 0.758 54.771 54.000 0.021 0.000 0.828 28 D CB 0.043 40.852 40.800 0.016 0.000 0.967 28 D HN 0.110 nan 8.370 nan 0.000 0.464 29 E N 0.891 121.098 120.200 0.012 0.000 2.085 29 E HA -0.130 4.219 4.350 -0.002 0.000 0.194 29 E C 2.137 178.729 176.600 -0.013 0.000 0.994 29 E CA 0.541 56.941 56.400 0.001 0.000 0.801 29 E CB -0.259 29.443 29.700 0.004 0.000 0.743 29 E HN 0.011 nan 8.360 nan 0.000 0.453 30 V N 0.759 120.667 119.914 -0.010 0.000 2.282 30 V HA -0.324 3.795 4.120 -0.002 0.000 0.249 30 V C 2.428 178.500 176.094 -0.037 0.000 1.057 30 V CA 2.455 64.737 62.300 -0.030 0.000 1.032 30 V CB -0.514 31.300 31.823 -0.015 0.000 0.645 30 V HN 0.264 nan 8.190 nan 0.000 0.447 31 R N -0.528 119.972 120.500 -0.001 0.000 2.081 31 R HA -0.067 4.272 4.340 -0.002 0.000 0.235 31 R C 2.271 178.572 176.300 0.001 0.000 1.131 31 R CA 1.624 57.738 56.100 0.022 0.000 0.960 31 R CB -0.432 29.898 30.300 0.049 0.000 0.856 31 R HN 0.449 nan 8.270 nan 0.000 0.436 32 I N 0.501 121.068 120.570 -0.005 0.000 2.163 32 I HA -0.292 3.877 4.170 -0.002 0.000 0.243 32 I C 1.926 178.022 176.117 -0.035 0.000 1.085 32 I CA 1.018 62.312 61.300 -0.010 0.000 1.347 32 I CB -0.200 37.797 38.000 -0.006 0.000 1.044 32 I HN 0.118 nan 8.210 nan 0.000 0.408 33 L N -0.364 120.826 121.223 -0.055 0.000 2.093 33 L HA -0.154 4.185 4.340 -0.002 0.000 0.208 33 L C 2.446 179.242 176.870 -0.124 0.000 1.085 33 L CA 1.718 56.511 54.840 -0.078 0.000 0.755 33 L CB -1.013 40.995 42.059 -0.084 0.000 0.904 33 L HN 0.242 nan 8.230 nan 0.000 0.435 34 M N -0.546 118.947 119.600 -0.178 0.000 2.080 34 M HA -0.128 4.351 4.480 -0.002 0.000 0.260 34 M C 2.440 178.601 176.300 -0.232 0.000 1.068 34 M CA 1.858 56.951 55.300 -0.345 0.000 1.109 34 M CB -1.679 30.581 32.600 -0.568 0.000 1.342 34 M HN 0.246 nan 8.290 nan 0.000 0.405 35 A N 0.194 122.966 122.820 -0.080 0.000 2.019 35 A HA -0.148 4.171 4.320 -0.002 0.000 0.219 35 A C 1.769 179.345 177.584 -0.013 0.000 1.164 35 A CA 1.659 53.703 52.037 0.011 0.000 0.644 35 A CB -1.147 17.878 19.000 0.042 0.000 0.805 35 A HN 0.720 nan 8.150 nan 0.000 0.449 36 N N -0.890 117.786 118.700 -0.040 0.000 2.370 36 N HA 0.312 5.051 4.740 -0.002 0.000 0.198 36 N C 0.778 176.260 175.510 -0.047 0.000 1.156 36 N CA 0.331 53.361 53.050 -0.034 0.000 0.839 36 N CB 0.218 38.686 38.487 -0.033 0.000 0.989 36 N HN 0.586 nan 8.380 nan 0.000 0.468 37 G N 0.314 109.074 108.800 -0.068 0.000 2.131 37 G HA2 -0.262 3.697 3.960 -0.002 0.000 0.223 37 G HA3 -0.262 3.697 3.960 -0.002 0.000 0.223 37 G C 0.220 175.064 174.900 -0.092 0.000 0.990 37 G CA -0.091 44.968 45.100 -0.068 0.000 0.671 37 G HN 0.497 nan 8.290 nan 0.000 0.521 38 A N 0.041 122.787 122.820 -0.123 0.000 2.483 38 A HA 0.480 4.799 4.320 -0.002 0.000 0.238 38 A C 0.481 177.976 177.584 -0.147 0.000 1.070 38 A CA 0.812 52.771 52.037 -0.130 0.000 0.770 38 A CB 0.312 19.228 19.000 -0.141 0.000 1.008 38 A HN 0.797 nan 8.150 nan 0.000 0.497 39 D N 1.941 122.269 120.400 -0.120 0.000 2.325 39 D HA 0.144 4.783 4.640 -0.002 0.000 0.251 39 D C 0.802 177.030 176.300 -0.121 0.000 1.196 39 D CA 0.078 54.014 54.000 -0.106 0.000 0.866 39 D CB 1.135 41.887 40.800 -0.080 0.000 1.101 39 D HN 0.191 nan 8.370 nan 0.000 0.476 40 V N 4.029 123.869 119.914 -0.123 0.000 2.913 40 V HA -0.114 4.005 4.120 -0.002 0.000 0.260 40 V C 0.732 176.778 176.094 -0.080 0.000 1.098 40 V CA 1.558 63.785 62.300 -0.120 0.000 1.121 40 V CB -0.651 31.111 31.823 -0.102 0.000 0.714 40 V HN 0.563 nan 8.190 nan 0.000 0.487 41 N N 0.673 119.335 118.700 -0.063 0.000 2.273 41 N HA 0.436 5.175 4.740 -0.002 0.000 0.231 41 N C 0.253 175.728 175.510 -0.059 0.000 1.134 41 N CA 0.394 53.420 53.050 -0.039 0.000 0.856 41 N CB 0.470 38.948 38.487 -0.014 0.000 1.068 41 N HN 0.491 nan 8.380 nan 0.000 0.510 42 A N 1.864 124.624 122.820 -0.100 0.000 2.565 42 A HA 0.034 4.353 4.320 -0.002 0.000 0.237 42 A C -0.065 177.426 177.584 -0.154 0.000 1.053 42 A CA 0.195 52.149 52.037 -0.138 0.000 0.755 42 A CB -0.016 18.869 19.000 -0.193 0.000 0.980 42 A HN 0.486 nan 8.150 nan 0.000 0.506 43 N N 2.257 120.870 118.700 -0.145 0.000 2.549 43 N HA 0.339 5.078 4.740 -0.002 0.000 0.281 43 N C -1.711 173.700 175.510 -0.165 0.000 1.084 43 N CA -0.581 52.382 53.050 -0.145 0.000 0.862 43 N CB 1.918 40.371 38.487 -0.057 0.000 1.333 43 N HN 0.483 nan 8.380 nan 0.000 0.523 44 D N 0.407 120.640 120.400 -0.278 0.000 2.500 44 D HA 0.152 4.791 4.640 -0.002 0.000 0.217 44 D C -0.854 175.440 176.300 -0.010 0.000 1.159 44 D CA 0.264 54.159 54.000 -0.175 0.000 0.828 44 D CB 0.416 41.084 40.800 -0.220 0.000 1.039 44 D HN 0.502 nan 8.370 nan 0.000 0.512 45 W N 0.812 121.926 121.300 -0.310 0.000 2.481 45 W HA 0.282 4.942 4.660 -0.001 0.000 0.285 45 W C -0.345 175.825 176.519 -0.582 0.000 1.017 45 W CA -2.056 54.906 57.345 -0.638 0.000 1.499 45 W CB -1.289 27.868 29.460 -0.505 0.000 1.381 45 W HN -0.048 nan 8.180 nan 0.000 0.390 46 F N 0.354 120.372 119.950 0.114 0.000 3.100 46 F HA -0.241 4.285 4.527 -0.001 0.000 0.283 46 F C 1.639 177.423 175.800 -0.026 0.000 0.900 46 F CA 1.172 59.181 58.000 0.015 0.000 1.010 46 F CB -1.609 37.373 39.000 -0.029 0.000 1.029 46 F HN 0.645 nan 8.300 nan 0.000 0.637 47 G N -0.709 108.142 108.800 0.085 0.000 2.168 47 G HA2 -0.329 3.630 3.960 -0.002 0.000 0.263 47 G HA3 -0.329 3.630 3.960 -0.002 0.000 0.263 47 G C 0.105 174.972 174.900 -0.056 0.000 0.977 47 G CA 0.011 45.127 45.100 0.025 0.000 0.659 47 G HN 0.418 nan 8.290 nan 0.000 0.533 48 I N 2.806 123.351 120.570 -0.042 0.000 2.436 48 I HA 0.308 4.477 4.170 -0.002 0.000 0.289 48 I C 1.403 177.501 176.117 -0.032 0.000 1.083 48 I CA -0.017 61.214 61.300 -0.115 0.000 1.372 48 I CB -0.452 37.602 38.000 0.089 0.000 1.408 48 I HN 0.338 nan 8.210 nan 0.000 0.516 49 T N 4.544 119.170 114.554 0.120 0.000 2.912 49 T HA 0.430 4.779 4.350 -0.002 0.000 0.280 49 T C -1.819 172.925 174.700 0.072 0.000 0.989 49 T CA -1.838 60.326 62.100 0.106 0.000 0.995 49 T CB 1.541 70.530 68.868 0.202 0.000 1.077 49 T HN 0.255 nan 8.240 nan 0.000 0.531 50 P HA -0.073 nan 4.420 nan 0.000 0.217 50 P C 1.573 178.871 177.300 -0.002 0.000 1.148 50 P CA 0.357 63.425 63.100 -0.053 0.000 0.828 50 P CB -0.031 31.611 31.700 -0.096 0.000 0.783 51 L N -1.191 120.037 121.223 0.007 0.000 2.056 51 L HA -0.149 4.190 4.340 -0.002 0.000 0.207 51 L C 2.117 178.988 176.870 0.001 0.000 1.078 51 L CA 2.016 56.838 54.840 -0.030 0.000 0.749 51 L CB -1.478 40.530 42.059 -0.085 0.000 0.901 51 L HN 0.014 nan 8.230 nan 0.000 0.433 52 H N -0.915 118.173 119.070 0.030 0.000 2.352 52 H HA -0.146 4.409 4.556 -0.001 0.000 0.299 52 H C 2.171 177.535 175.328 0.059 0.000 1.097 52 H CA 2.271 58.363 56.048 0.073 0.000 1.311 52 H CB -0.262 29.565 29.762 0.109 0.000 1.377 52 H HN 0.291 nan 8.280 nan 0.000 0.504 53 L N -0.556 120.772 121.223 0.175 0.000 2.093 53 L HA -0.132 4.207 4.340 -0.002 0.000 0.208 53 L C 2.199 179.079 176.870 0.017 0.000 1.085 53 L CA 0.596 55.497 54.840 0.102 0.000 0.755 53 L CB -0.201 41.907 42.059 0.081 0.000 0.904 53 L HN 0.161 nan 8.230 nan 0.000 0.435 54 V N -1.150 118.757 119.914 -0.012 0.000 2.548 54 V HA -0.168 3.951 4.120 -0.002 0.000 0.249 54 V C 2.371 178.427 176.094 -0.063 0.000 1.055 54 V CA 0.972 63.229 62.300 -0.071 0.000 1.065 54 V CB 0.137 31.930 31.823 -0.049 0.000 0.681 54 V HN 0.174 nan 8.190 nan 0.000 0.462 55 V N 0.593 120.497 119.914 -0.017 0.000 2.407 55 V HA -0.317 3.802 4.120 -0.002 0.000 0.248 55 V C 2.268 178.361 176.094 -0.001 0.000 1.055 55 V CA 2.434 64.728 62.300 -0.009 0.000 1.049 55 V CB -0.948 30.881 31.823 0.011 0.000 0.662 55 V HN 0.679 nan 8.190 nan 0.000 0.455 56 N N 0.566 119.288 118.700 0.036 0.000 2.061 56 N HA -0.220 4.519 4.740 -0.002 0.000 0.193 56 N C 1.414 176.896 175.510 -0.046 0.000 1.030 56 N CA 1.662 54.735 53.050 0.039 0.000 0.856 56 N CB -0.048 38.483 38.487 0.072 0.000 1.023 56 N HN 0.489 nan 8.380 nan 0.000 0.424 57 N N -0.193 118.427 118.700 -0.134 0.000 2.467 57 N HA 0.032 4.771 4.740 -0.002 0.000 0.184 57 N C 1.042 176.448 175.510 -0.173 0.000 1.106 57 N CA 0.929 53.841 53.050 -0.230 0.000 0.892 57 N CB 0.226 38.386 38.487 -0.545 0.000 0.969 57 N HN 0.431 nan 8.380 nan 0.000 0.454 58 G N 0.584 109.288 108.800 -0.159 0.000 2.162 58 G HA2 -0.290 3.669 3.960 -0.002 0.000 0.260 58 G HA3 -0.290 3.669 3.960 -0.002 0.000 0.260 58 G C -0.279 174.616 174.900 -0.009 0.000 0.976 58 G CA -0.032 44.950 45.100 -0.196 0.000 0.655 58 G HN 0.607 nan 8.290 nan 0.000 0.533 59 H N 0.059 119.070 119.070 -0.100 0.000 3.232 59 H HA 0.290 4.846 4.556 -0.002 0.000 0.254 59 H C 1.724 177.022 175.328 -0.050 0.000 1.213 59 H CA -0.227 55.783 56.048 -0.063 0.000 1.503 59 H CB 0.918 30.657 29.762 -0.037 0.000 1.563 59 H HN 0.221 nan 8.280 nan 0.000 0.490 60 L N 4.205 125.460 121.223 0.053 0.000 2.012 60 L HA -0.250 4.089 4.340 -0.002 0.000 0.210 60 L C 2.029 178.912 176.870 0.023 0.000 1.073 60 L CA 1.911 56.766 54.840 0.026 0.000 0.748 60 L CB -0.153 41.919 42.059 0.022 0.000 0.891 60 L HN 0.670 nan 8.230 nan 0.000 0.431 61 E N 0.110 120.324 120.200 0.024 0.000 2.072 61 E HA -0.215 4.134 4.350 -0.002 0.000 0.191 61 E C 2.113 178.725 176.600 0.021 0.000 0.985 61 E CA 1.889 58.300 56.400 0.017 0.000 0.801 61 E CB -0.816 28.890 29.700 0.010 0.000 0.750 61 E HN 0.723 nan 8.360 nan 0.000 0.452 62 I N -0.054 120.541 120.570 0.042 0.000 2.493 62 I HA -0.121 4.048 4.170 -0.002 0.000 0.254 62 I C 2.321 178.442 176.117 0.007 0.000 1.160 62 I CA 0.834 62.157 61.300 0.039 0.000 1.445 62 I CB -0.509 37.526 38.000 0.058 0.000 1.086 62 I HN 0.003 nan 8.210 nan 0.000 0.433 63 I N 1.631 122.197 120.570 -0.007 0.000 2.163 63 I HA -0.286 3.883 4.170 -0.002 0.000 0.243 63 I C 2.767 178.819 176.117 -0.108 0.000 1.085 63 I CA 1.948 63.217 61.300 -0.052 0.000 1.347 63 I CB -0.367 37.605 38.000 -0.047 0.000 1.044 63 I HN 0.330 nan 8.210 nan 0.000 0.408 64 E N 0.731 120.874 120.200 -0.094 0.000 2.106 64 E HA -0.209 4.140 4.350 -0.002 0.000 0.192 64 E C 2.250 178.770 176.600 -0.133 0.000 0.984 64 E CA 1.466 57.773 56.400 -0.155 0.000 0.806 64 E CB 0.028 29.701 29.700 -0.046 0.000 0.750 64 E HN 0.380 nan 8.360 nan 0.000 0.458 65 V N 0.225 120.115 119.914 -0.040 0.000 2.343 65 V HA -0.218 3.901 4.120 -0.002 0.000 0.247 65 V C 2.011 178.162 176.094 0.095 0.000 1.051 65 V CA 1.652 63.965 62.300 0.022 0.000 1.036 65 V CB -0.397 31.478 31.823 0.087 0.000 0.654 65 V HN 0.331 nan 8.190 nan 0.000 0.451 66 L N -0.636 120.613 121.223 0.044 0.000 2.093 66 L HA -0.098 4.241 4.340 -0.002 0.000 0.208 66 L C 2.658 179.521 176.870 -0.012 0.000 1.085 66 L CA 1.767 56.637 54.840 0.050 0.000 0.755 66 L CB -0.497 41.551 42.059 -0.019 0.000 0.904 66 L HN 0.344 nan 8.230 nan 0.000 0.435 67 L N -0.317 120.800 121.223 -0.175 0.000 2.056 67 L HA -0.208 4.131 4.340 -0.002 0.000 0.207 67 L C 2.545 179.297 176.870 -0.196 0.000 1.078 67 L CA 1.378 56.025 54.840 -0.322 0.000 0.749 67 L CB -0.424 41.119 42.059 -0.860 0.000 0.901 67 L HN 0.164 nan 8.230 nan 0.000 0.433 68 K N -0.980 119.322 120.400 -0.164 0.000 2.211 68 K HA -0.156 4.163 4.320 -0.002 0.000 0.203 68 K C 1.461 178.034 176.600 -0.045 0.000 1.050 68 K CA 1.098 57.360 56.287 -0.042 0.000 0.945 68 K CB -0.080 32.369 32.500 -0.085 0.000 0.732 68 K HN 0.162 nan 8.250 nan 0.000 0.451 69 Y N 0.499 120.777 120.300 -0.037 0.000 2.477 69 Y HA 0.141 4.690 4.550 -0.002 0.000 0.303 69 Y C 0.626 176.514 175.900 -0.021 0.000 1.202 69 Y CA -0.105 57.980 58.100 -0.025 0.000 1.282 69 Y CB -0.218 38.221 38.460 -0.035 0.000 1.071 69 Y HN 0.098 nan 8.280 nan 0.000 0.510 70 A N -0.437 122.450 122.820 0.111 0.000 2.869 70 A HA -0.132 4.187 4.320 -0.002 0.000 0.280 70 A C 0.967 178.580 177.584 0.048 0.000 1.458 70 A CA 0.360 52.441 52.037 0.074 0.000 0.776 70 A CB -1.997 17.047 19.000 0.074 0.000 1.028 70 A HN 0.682 nan 8.150 nan 0.000 0.547 71 A N 0.360 123.196 122.820 0.027 0.000 2.546 71 A HA 0.403 4.722 4.320 -0.002 0.000 0.243 71 A C 0.529 178.110 177.584 -0.005 0.000 1.063 71 A CA 0.687 52.721 52.037 -0.004 0.000 0.757 71 A CB 0.095 19.076 19.000 -0.032 0.000 0.991 71 A HN 0.867 nan 8.150 nan 0.000 0.503 72 D N 2.852 123.255 120.400 0.005 0.000 2.368 72 D HA 0.002 4.641 4.640 -0.002 0.000 0.268 72 D C 1.056 177.352 176.300 -0.007 0.000 1.298 72 D CA 0.291 54.300 54.000 0.015 0.000 0.938 72 D CB 0.891 41.710 40.800 0.033 0.000 1.101 72 D HN 0.227 nan 8.370 nan 0.000 0.509 73 V N 4.190 124.103 119.914 -0.002 0.000 2.759 73 V HA -0.136 3.983 4.120 -0.002 0.000 0.256 73 V C 0.937 177.015 176.094 -0.025 0.000 1.080 73 V CA 1.574 63.860 62.300 -0.023 0.000 1.101 73 V CB -0.365 31.468 31.823 0.016 0.000 0.698 73 V HN 0.522 nan 8.190 nan 0.000 0.477 74 N N 0.312 119.019 118.700 0.011 0.000 2.282 74 N HA 0.425 5.164 4.740 -0.002 0.000 0.240 74 N C 0.123 175.683 175.510 0.083 0.000 1.182 74 N CA 0.290 53.366 53.050 0.042 0.000 0.874 74 N CB 0.653 39.172 38.487 0.053 0.000 1.126 74 N HN 0.430 nan 8.380 nan 0.000 0.516 75 A N 1.360 124.226 122.820 0.077 0.000 2.520 75 A HA 0.285 4.604 4.320 -0.002 0.000 0.245 75 A C 0.530 178.282 177.584 0.281 0.000 1.072 75 A CA -0.019 52.115 52.037 0.162 0.000 0.761 75 A CB 0.064 19.171 19.000 0.180 0.000 1.004 75 A HN 0.277 nan 8.150 nan 0.000 0.499 76 S N 2.153 118.009 115.700 0.259 0.000 2.454 76 S HA 0.556 5.025 4.470 -0.002 0.000 0.306 76 S C -0.300 174.416 174.600 0.194 0.000 1.100 76 S CA -0.477 57.894 58.200 0.286 0.000 1.087 76 S CB 1.394 64.747 63.200 0.255 0.000 1.019 76 S HN 0.824 nan 8.310 nan 0.000 0.480 77 D N 2.046 122.526 120.400 0.133 0.000 2.376 77 D HA 0.245 4.884 4.640 -0.002 0.000 0.268 77 D C 0.996 177.249 176.300 -0.078 0.000 1.252 77 D CA -0.478 53.497 54.000 -0.041 0.000 1.041 77 D CB 0.426 41.108 40.800 -0.197 0.000 1.109 77 D HN 0.337 nan 8.370 nan 0.000 0.552 78 K N -0.658 119.664 120.400 -0.129 0.000 2.103 78 K HA 0.000 4.319 4.320 -0.002 0.000 0.204 78 K C 2.055 178.360 176.600 -0.492 0.000 1.052 78 K CA 0.769 56.911 56.287 -0.241 0.000 0.945 78 K CB -0.442 31.968 32.500 -0.149 0.000 0.722 78 K HN 0.376 nan 8.250 nan 0.000 0.443 79 S N 0.234 115.699 115.700 -0.393 0.000 2.584 79 S HA -0.005 4.464 4.470 -0.002 0.000 0.240 79 S C 1.282 175.715 174.600 -0.279 0.000 0.975 79 S CA 0.810 58.766 58.200 -0.407 0.000 0.949 79 S CB -0.270 62.661 63.200 -0.447 0.000 0.761 79 S HN 0.572 nan 8.310 nan 0.000 0.536 80 G N 0.475 109.114 108.800 -0.268 0.000 2.166 80 G HA2 -0.268 3.691 3.960 -0.002 0.000 0.260 80 G HA3 -0.268 3.691 3.960 -0.002 0.000 0.260 80 G C -0.233 174.784 174.900 0.195 0.000 0.986 80 G CA -0.017 45.136 45.100 0.088 0.000 0.683 80 G HN 0.481 nan 8.290 nan 0.000 0.527 81 W N 2.047 123.258 121.300 -0.149 0.000 2.368 81 W HA 0.531 5.190 4.660 -0.001 0.000 0.316 81 W C 1.345 178.010 176.519 0.244 0.000 1.375 81 W CA 0.133 57.407 57.345 -0.119 0.000 1.261 81 W CB 0.225 29.666 29.460 -0.032 0.000 1.298 81 W HN 0.392 nan 8.180 nan 0.000 0.539 82 T N 1.513 116.386 114.554 0.532 0.000 2.862 82 T HA 0.329 4.678 4.350 -0.002 0.000 0.276 82 T C -1.757 173.072 174.700 0.215 0.000 0.974 82 T CA -1.842 60.497 62.100 0.398 0.000 0.966 82 T CB 1.585 70.620 68.868 0.278 0.000 1.072 82 T HN 0.051 nan 8.240 nan 0.000 0.538 83 P HA -0.050 nan 4.420 nan 0.000 0.218 83 P C 1.552 178.834 177.300 -0.031 0.000 1.148 83 P CA 0.346 63.358 63.100 -0.146 0.000 0.822 83 P CB -0.044 31.503 31.700 -0.254 0.000 0.784 84 L N -1.359 119.831 121.223 -0.055 0.000 2.072 84 L HA -0.126 4.213 4.340 -0.002 0.000 0.205 84 L C 2.196 178.980 176.870 -0.143 0.000 1.079 84 L CA 1.938 56.711 54.840 -0.113 0.000 0.752 84 L CB -1.342 40.616 42.059 -0.169 0.000 0.906 84 L HN -0.005 nan 8.230 nan 0.000 0.436 85 H N -0.898 118.059 119.070 -0.188 0.000 2.319 85 H HA -0.221 4.334 4.556 -0.001 0.000 0.297 85 H C 2.225 177.286 175.328 -0.445 0.000 1.097 85 H CA 2.396 58.182 56.048 -0.436 0.000 1.285 85 H CB -0.190 29.146 29.762 -0.711 0.000 1.368 85 H HN 0.326 nan 8.280 nan 0.000 0.495 86 L N -0.128 121.105 121.223 0.017 0.000 2.156 86 L HA -0.092 4.247 4.340 -0.002 0.000 0.208 86 L C 2.359 179.322 176.870 0.156 0.000 1.095 86 L CA 0.881 55.881 54.840 0.268 0.000 0.770 86 L CB -0.291 42.050 42.059 0.470 0.000 0.914 86 L HN 0.367 nan 8.230 nan 0.000 0.439 87 A N -0.315 122.534 122.820 0.049 0.000 1.929 87 A HA -0.087 4.232 4.320 -0.002 0.000 0.216 87 A C 2.412 179.981 177.584 -0.026 0.000 1.176 87 A CA 1.353 53.400 52.037 0.016 0.000 0.628 87 A CB -0.598 18.393 19.000 -0.016 0.000 0.816 87 A HN 0.524 nan 8.150 nan 0.000 0.444 88 A N -1.075 121.700 122.820 -0.075 0.000 1.845 88 A HA -0.168 4.151 4.320 -0.002 0.000 0.215 88 A C 2.154 179.639 177.584 -0.165 0.000 1.195 88 A CA 1.560 53.514 52.037 -0.137 0.000 0.616 88 A CB -1.105 17.803 19.000 -0.154 0.000 0.832 88 A HN 0.769 nan 8.150 nan 0.000 0.443 89 Y N -0.163 120.023 120.300 -0.190 0.000 2.298 89 Y HA -0.255 4.294 4.550 -0.002 0.000 0.287 89 Y C 2.417 178.308 175.900 -0.016 0.000 1.164 89 Y CA 2.045 60.098 58.100 -0.079 0.000 1.229 89 Y CB -0.014 38.508 38.460 0.103 0.000 0.977 89 Y HN 0.270 nan 8.280 nan 0.000 0.538 90 R N 0.304 120.709 120.500 -0.159 0.000 2.254 90 R HA 0.187 4.526 4.340 -0.002 0.000 0.195 90 R C 1.125 177.441 176.300 0.028 0.000 0.957 90 R CA 0.837 56.866 56.100 -0.118 0.000 1.024 90 R CB 0.019 30.328 30.300 0.015 0.000 0.952 90 R HN 0.393 nan 8.270 nan 0.000 0.484 91 G N 0.714 109.454 108.800 -0.099 0.000 2.272 91 G HA2 -0.290 3.669 3.960 -0.002 0.000 0.280 91 G HA3 -0.290 3.669 3.960 -0.002 0.000 0.280 91 G C -0.958 173.924 174.900 -0.030 0.000 1.067 91 G CA 0.460 45.483 45.100 -0.128 0.000 0.902 91 G HN 0.489 nan 8.290 nan 0.000 0.500 92 H N -0.561 118.511 119.070 0.002 0.000 2.587 92 H HA 0.424 4.979 4.556 -0.002 0.000 0.325 92 H C 1.172 176.508 175.328 0.014 0.000 1.012 92 H CA -0.808 55.254 56.048 0.022 0.000 1.213 92 H CB 1.515 31.288 29.762 0.017 0.000 1.431 92 H HN 0.075 nan 8.280 nan 0.000 0.492 93 L N 3.297 124.576 121.223 0.093 0.000 1.994 93 L HA -0.151 4.188 4.340 -0.002 0.000 0.208 93 L C 1.774 178.683 176.870 0.064 0.000 1.071 93 L CA 2.028 56.904 54.840 0.061 0.000 0.745 93 L CB -0.364 41.721 42.059 0.045 0.000 0.892 93 L HN 0.848 nan 8.230 nan 0.000 0.431 94 E N -0.186 120.064 120.200 0.084 0.000 2.169 94 E HA -0.307 4.042 4.350 -0.002 0.000 0.202 94 E C 2.008 178.642 176.600 0.056 0.000 1.016 94 E CA 2.070 58.513 56.400 0.072 0.000 0.817 94 E CB -0.578 29.173 29.700 0.085 0.000 0.736 94 E HN 0.512 nan 8.360 nan 0.000 0.462 95 I N 0.520 121.129 120.570 0.065 0.000 2.400 95 I HA -0.142 4.027 4.170 -0.002 0.000 0.248 95 I C 2.433 178.552 176.117 0.004 0.000 1.109 95 I CA 0.432 61.750 61.300 0.030 0.000 1.425 95 I CB 0.011 38.026 38.000 0.025 0.000 1.094 95 I HN 0.079 nan 8.210 nan 0.000 0.425 96 V N 0.700 120.615 119.914 0.002 0.000 2.469 96 V HA -0.295 3.824 4.120 -0.002 0.000 0.251 96 V C 2.261 178.307 176.094 -0.081 0.000 1.064 96 V CA 2.121 64.393 62.300 -0.046 0.000 1.066 96 V CB -0.290 31.505 31.823 -0.046 0.000 0.667 96 V HN 0.457 nan 8.190 nan 0.000 0.461 97 E N 0.002 120.175 120.200 -0.044 0.000 2.016 97 E HA -0.158 4.191 4.350 -0.002 0.000 0.190 97 E C 2.251 178.831 176.600 -0.032 0.000 0.985 97 E CA 1.894 58.262 56.400 -0.054 0.000 0.802 97 E CB -0.387 29.319 29.700 0.010 0.000 0.762 97 E HN 0.659 nan 8.360 nan 0.000 0.448 98 V N 1.090 121.024 119.914 0.034 0.000 2.278 98 V HA -0.320 3.799 4.120 -0.002 0.000 0.251 98 V C 2.480 178.657 176.094 0.139 0.000 1.062 98 V CA 1.753 64.126 62.300 0.122 0.000 1.038 98 V CB -1.163 30.718 31.823 0.095 0.000 0.646 98 V HN 0.202 nan 8.190 nan 0.000 0.447 99 L N -0.626 120.609 121.223 0.020 0.000 2.042 99 L HA -0.186 4.153 4.340 -0.002 0.000 0.210 99 L C 2.692 179.541 176.870 -0.035 0.000 1.076 99 L CA 1.841 56.677 54.840 -0.006 0.000 0.749 99 L CB -0.584 41.438 42.059 -0.062 0.000 0.893 99 L HN 0.307 nan 8.230 nan 0.000 0.432 100 L N -0.575 120.545 121.223 -0.171 0.000 2.083 100 L HA -0.206 4.133 4.340 -0.002 0.000 0.209 100 L C 2.471 179.202 176.870 -0.233 0.000 1.083 100 L CA 1.102 55.715 54.840 -0.377 0.000 0.752 100 L CB -0.318 41.185 42.059 -0.926 0.000 0.899 100 L HN 0.108 nan 8.230 nan 0.000 0.433 101 K N -0.959 119.375 120.400 -0.110 0.000 2.283 101 K HA -0.110 4.209 4.320 -0.002 0.000 0.202 101 K C 1.157 177.665 176.600 -0.153 0.000 1.048 101 K CA 1.048 57.302 56.287 -0.055 0.000 0.948 101 K CB -0.104 32.372 32.500 -0.040 0.000 0.742 101 K HN 0.244 nan 8.250 nan 0.000 0.458 102 Y N -0.915 119.363 120.300 -0.036 0.000 2.524 102 Y HA 0.239 4.788 4.550 -0.002 0.000 0.266 102 Y C 0.984 176.873 175.900 -0.017 0.000 1.180 102 Y CA 0.145 58.233 58.100 -0.020 0.000 1.244 102 Y CB 1.033 39.480 38.460 -0.023 0.000 1.125 102 Y HN 0.124 nan 8.280 nan 0.000 0.524 103 G N 0.016 108.857 108.800 0.068 0.000 2.145 103 G HA2 -0.109 3.850 3.960 -0.002 0.000 0.176 103 G HA3 -0.109 3.850 3.960 -0.002 0.000 0.176 103 G C 0.151 175.066 174.900 0.025 0.000 1.013 103 G CA -0.288 44.839 45.100 0.045 0.000 0.689 103 G HN 0.543 nan 8.290 nan 0.000 0.506 104 A N 0.192 123.007 122.820 -0.009 0.000 2.511 104 A HA 0.464 4.783 4.320 -0.002 0.000 0.242 104 A C 0.562 178.124 177.584 -0.036 0.000 1.069 104 A CA 0.629 52.644 52.037 -0.036 0.000 0.763 104 A CB 0.378 19.328 19.000 -0.084 0.000 1.001 104 A HN 0.515 nan 8.150 nan 0.000 0.498 105 D N 2.721 123.107 120.400 -0.023 0.000 2.338 105 D HA 0.079 4.718 4.640 -0.002 0.000 0.255 105 D C 0.902 177.170 176.300 -0.054 0.000 1.237 105 D CA 0.050 54.041 54.000 -0.014 0.000 0.883 105 D CB 1.116 41.923 40.800 0.012 0.000 1.087 105 D HN 0.154 nan 8.370 nan 0.000 0.485 106 V N 4.465 124.355 119.914 -0.040 0.000 2.970 106 V HA -0.082 4.037 4.120 -0.002 0.000 0.260 106 V C 0.660 176.708 176.094 -0.077 0.000 1.100 106 V CA 1.152 63.414 62.300 -0.063 0.000 1.122 106 V CB -0.281 31.542 31.823 0.001 0.000 0.721 106 V HN 0.525 nan 8.190 nan 0.000 0.483 107 N N 0.571 119.245 118.700 -0.044 0.000 2.497 107 N HA 0.335 5.074 4.740 -0.002 0.000 0.284 107 N C 0.025 175.544 175.510 0.014 0.000 1.459 107 N CA 0.398 53.434 53.050 -0.024 0.000 0.899 107 N CB 1.026 39.513 38.487 -0.000 0.000 1.316 107 N HN 0.389 nan 8.380 nan 0.000 0.500 108 A N 1.445 124.267 122.820 0.004 0.000 2.445 108 A HA 0.457 4.776 4.320 -0.002 0.000 0.242 108 A C 0.728 178.441 177.584 0.215 0.000 1.075 108 A CA -0.132 51.969 52.037 0.108 0.000 0.777 108 A CB 0.166 19.257 19.000 0.151 0.000 1.013 108 A HN 0.342 nan 8.150 nan 0.000 0.493 109 M N 2.170 121.908 119.600 0.229 0.000 2.227 109 M HA 0.500 4.979 4.480 -0.002 0.000 0.335 109 M C -0.934 175.524 176.300 0.263 0.000 1.053 109 M CA -0.932 54.520 55.300 0.253 0.000 0.973 109 M CB 1.372 34.057 32.600 0.142 0.000 1.623 109 M HN 0.742 nan 8.290 nan 0.000 0.434 110 D N 2.308 122.861 120.400 0.257 0.000 2.433 110 D HA 0.118 4.757 4.640 -0.002 0.000 0.255 110 D C 0.020 176.510 176.300 0.316 0.000 1.226 110 D CA -0.049 54.114 54.000 0.272 0.000 1.015 110 D CB 0.458 41.309 40.800 0.084 0.000 1.091 110 D HN 0.711 nan 8.370 nan 0.000 0.527 111 Y N -1.732 118.584 120.300 0.027 0.000 2.546 111 Y HA 0.030 4.579 4.550 -0.002 0.000 0.287 111 Y C 1.111 176.970 175.900 -0.069 0.000 1.158 111 Y CA -0.140 57.954 58.100 -0.009 0.000 1.307 111 Y CB 0.247 38.706 38.460 -0.001 0.000 1.036 111 Y HN 0.251 nan 8.280 nan 0.000 0.532 112 Q N -0.227 119.577 119.800 0.007 0.000 2.242 112 Q HA 0.221 4.560 4.340 -0.002 0.000 0.246 112 Q C 1.544 177.117 176.000 -0.713 0.000 0.883 112 Q CA 0.458 56.067 55.803 -0.323 0.000 0.984 112 Q CB 0.507 29.077 28.738 -0.279 0.000 1.096 112 Q HN 0.467 nan 8.270 nan 0.000 0.452 113 G N -0.430 108.188 108.800 -0.302 0.000 2.284 113 G HA2 -0.374 3.585 3.960 -0.002 0.000 0.268 113 G HA3 -0.374 3.585 3.960 -0.002 0.000 0.268 113 G C -0.013 174.855 174.900 -0.054 0.000 0.980 113 G CA 0.465 45.441 45.100 -0.206 0.000 0.631 113 G HN 0.497 nan 8.290 nan 0.000 0.548 114 Y N 1.227 121.612 120.300 0.141 0.000 2.299 114 Y HA 0.498 5.046 4.550 -0.002 0.000 0.335 114 Y C 1.373 177.544 175.900 0.452 0.000 1.287 114 Y CA 0.054 58.327 58.100 0.288 0.000 1.424 114 Y CB 0.986 39.537 38.460 0.151 0.000 1.326 114 Y HN 0.284 nan 8.280 nan 0.000 0.567 115 T N -2.810 112.167 114.554 0.705 0.000 2.907 115 T HA 0.319 4.668 4.350 -0.002 0.000 0.290 115 T C -2.471 172.250 174.700 0.034 0.000 1.066 115 T CA -2.426 59.806 62.100 0.220 0.000 1.012 115 T CB 1.887 70.743 68.868 -0.020 0.000 1.184 115 T HN 0.190 nan 8.240 nan 0.000 0.522 116 P HA 0.021 nan 4.420 nan 0.000 0.220 116 P C 1.530 178.749 177.300 -0.135 0.000 1.148 116 P CA 0.177 63.127 63.100 -0.249 0.000 0.803 116 P CB 0.029 31.528 31.700 -0.334 0.000 0.782 117 L N -1.037 120.105 121.223 -0.135 0.000 2.005 117 L HA -0.167 4.172 4.340 -0.002 0.000 0.207 117 L C 2.265 179.096 176.870 -0.065 0.000 1.072 117 L CA 1.981 56.754 54.840 -0.111 0.000 0.744 117 L CB -1.392 40.576 42.059 -0.152 0.000 0.895 117 L HN 0.030 nan 8.230 nan 0.000 0.433 118 H N -1.156 117.910 119.070 -0.007 0.000 2.325 118 H HA -0.255 4.300 4.556 -0.001 0.000 0.293 118 H C 2.150 177.409 175.328 -0.116 0.000 1.106 118 H CA 2.155 58.176 56.048 -0.046 0.000 1.247 118 H CB -0.230 29.516 29.762 -0.026 0.000 1.359 118 H HN 0.288 nan 8.280 nan 0.000 0.488 119 L N -0.430 120.796 121.223 0.004 0.000 2.240 119 L HA -0.018 4.321 4.340 -0.002 0.000 0.211 119 L C 2.629 179.483 176.870 -0.027 0.000 1.106 119 L CA 0.569 55.374 54.840 -0.058 0.000 0.793 119 L CB -0.116 41.876 42.059 -0.112 0.000 0.927 119 L HN 0.315 nan 8.230 nan 0.000 0.446 120 A N -0.318 122.482 122.820 -0.033 0.000 2.066 120 A HA 0.008 4.327 4.320 -0.002 0.000 0.218 120 A C 2.412 180.055 177.584 0.098 0.000 1.157 120 A CA 1.393 53.423 52.037 -0.011 0.000 0.670 120 A CB -0.387 18.606 19.000 -0.012 0.000 0.804 120 A HN 0.368 nan 8.150 nan 0.000 0.453 121 A N -0.352 122.506 122.820 0.064 0.000 1.878 121 A HA 0.004 4.323 4.320 -0.002 0.000 0.213 121 A C 1.840 179.460 177.584 0.060 0.000 1.192 121 A CA 1.286 53.365 52.037 0.070 0.000 0.619 121 A CB -0.440 18.597 19.000 0.062 0.000 0.837 121 A HN 0.494 nan 8.150 nan 0.000 0.446 122 E N -0.043 120.170 120.200 0.023 0.000 2.219 122 E HA -0.196 4.153 4.350 -0.002 0.000 0.198 122 E C 0.840 177.477 176.600 0.061 0.000 0.998 122 E CA 1.480 57.875 56.400 -0.007 0.000 0.818 122 E CB 0.015 29.658 29.700 -0.095 0.000 0.741 122 E HN 0.594 nan 8.360 nan 0.000 0.477 123 D N -1.559 118.926 120.400 0.141 0.000 2.388 123 D HA 0.080 4.719 4.640 -0.002 0.000 0.208 123 D C 0.404 176.842 176.300 0.230 0.000 1.035 123 D CA 0.790 54.933 54.000 0.239 0.000 0.875 123 D CB 0.928 41.956 40.800 0.380 0.000 0.984 123 D HN 0.201 nan 8.370 nan 0.000 0.508 124 G N 1.808 110.740 108.800 0.220 0.000 2.905 124 G HA2 -0.198 3.761 3.960 -0.002 0.000 0.245 124 G HA3 -0.198 3.761 3.960 -0.002 0.000 0.245 124 G C -0.993 173.913 174.900 0.010 0.000 1.004 124 G CA -0.411 44.747 45.100 0.096 0.000 1.089 124 G HN 0.359 nan 8.290 nan 0.000 0.456 125 H N 0.776 119.851 119.070 0.008 0.000 3.018 125 H HA 0.477 5.031 4.556 -0.002 0.000 0.334 125 H C 0.753 176.082 175.328 0.002 0.000 0.983 125 H CA -0.570 55.477 56.048 -0.001 0.000 1.363 125 H CB 1.687 31.448 29.762 -0.002 0.000 1.668 125 H HN 0.385 nan 8.280 nan 0.000 0.513 126 L N 2.301 123.561 121.223 0.060 0.000 2.117 126 L HA 0.110 4.449 4.340 -0.002 0.000 0.200 126 L C 1.624 178.522 176.870 0.047 0.000 1.110 126 L CA 1.490 56.355 54.840 0.042 0.000 0.774 126 L CB -0.337 41.729 42.059 0.011 0.000 0.934 126 L HN 0.618 nan 8.230 nan 0.000 0.456 127 E N 0.169 120.392 120.200 0.037 0.000 2.197 127 E HA -0.276 4.073 4.350 -0.002 0.000 0.205 127 E C 2.080 178.708 176.600 0.046 0.000 1.029 127 E CA 2.282 58.705 56.400 0.037 0.000 0.828 127 E CB -0.551 29.167 29.700 0.031 0.000 0.737 127 E HN 0.580 nan 8.360 nan 0.000 0.464 128 I N -0.530 120.076 120.570 0.060 0.000 2.333 128 I HA -0.160 4.010 4.170 -0.002 0.000 0.246 128 I C 2.319 178.456 176.117 0.035 0.000 1.106 128 I CA 0.417 61.744 61.300 0.045 0.000 1.411 128 I CB -0.149 37.877 38.000 0.044 0.000 1.082 128 I HN 0.046 nan 8.210 nan 0.000 0.420 129 V N 1.284 121.227 119.914 0.048 0.000 2.392 129 V HA -0.281 3.838 4.120 -0.002 0.000 0.249 129 V C 2.295 178.410 176.094 0.035 0.000 1.059 129 V CA 2.066 64.388 62.300 0.036 0.000 1.051 129 V CB -0.355 31.496 31.823 0.047 0.000 0.658 129 V HN 0.430 nan 8.190 nan 0.000 0.455 130 E N -0.189 120.035 120.200 0.041 0.000 2.007 130 E HA -0.187 4.162 4.350 -0.002 0.000 0.194 130 E C 2.249 178.885 176.600 0.060 0.000 0.999 130 E CA 1.790 58.215 56.400 0.041 0.000 0.811 130 E CB -0.519 29.203 29.700 0.037 0.000 0.762 130 E HN 0.530 nan 8.360 nan 0.000 0.450 131 V N 1.815 121.774 119.914 0.075 0.000 2.380 131 V HA -0.261 3.858 4.120 -0.002 0.000 0.251 131 V C 2.467 178.666 176.094 0.174 0.000 1.063 131 V CA 1.383 63.763 62.300 0.133 0.000 1.055 131 V CB -0.495 31.388 31.823 0.100 0.000 0.657 131 V HN 0.221 nan 8.190 nan 0.000 0.455 132 L N -1.041 120.230 121.223 0.081 0.000 1.989 132 L HA -0.219 4.120 4.340 -0.002 0.000 0.211 132 L C 2.352 179.279 176.870 0.094 0.000 1.071 132 L CA 1.816 56.690 54.840 0.056 0.000 0.749 132 L CB -0.316 41.742 42.059 -0.003 0.000 0.890 132 L HN 0.268 nan 8.230 nan 0.000 0.431 133 L N -0.827 120.434 121.223 0.062 0.000 2.017 133 L HA -0.281 4.058 4.340 -0.002 0.000 0.208 133 L C 2.559 179.453 176.870 0.041 0.000 1.073 133 L CA 1.382 56.246 54.840 0.039 0.000 0.745 133 L CB -0.552 41.519 42.059 0.019 0.000 0.894 133 L HN 0.180 nan 8.230 nan 0.000 0.432 134 K N -0.535 119.894 120.400 0.048 0.000 2.127 134 K HA -0.255 4.064 4.320 -0.002 0.000 0.212 134 K C 1.598 178.126 176.600 -0.120 0.000 1.050 134 K CA 1.952 58.221 56.287 -0.029 0.000 0.929 134 K CB -0.301 32.191 32.500 -0.013 0.000 0.715 134 K HN 0.254 nan 8.250 nan 0.000 0.457 135 Y N -0.306 119.981 120.300 -0.022 0.000 2.462 135 Y HA 0.172 4.721 4.550 -0.002 0.000 0.293 135 Y C 0.887 176.771 175.900 -0.026 0.000 1.195 135 Y CA 0.342 58.428 58.100 -0.024 0.000 1.276 135 Y CB 0.691 39.136 38.460 -0.025 0.000 1.082 135 Y HN 0.209 nan 8.280 nan 0.000 0.514 136 G N 0.594 109.431 108.800 0.061 0.000 2.520 136 G HA2 -0.011 3.948 3.960 -0.002 0.000 0.264 136 G HA3 -0.011 3.948 3.960 -0.002 0.000 0.264 136 G C -0.250 174.664 174.900 0.022 0.000 1.140 136 G CA -0.159 44.954 45.100 0.022 0.000 1.012 136 G HN 0.591 nan 8.290 nan 0.000 0.511 137 A N 0.935 123.763 122.820 0.014 0.000 2.260 137 A HA 0.592 4.912 4.320 -0.002 0.000 0.312 137 A C 0.523 178.096 177.584 -0.019 0.000 1.321 137 A CA 0.026 52.057 52.037 -0.010 0.000 0.928 137 A CB 0.621 19.604 19.000 -0.028 0.000 1.158 137 A HN 0.676 nan 8.150 nan 0.000 0.542 138 D N 3.090 123.481 120.400 -0.016 0.000 2.554 138 D HA -0.020 4.619 4.640 -0.002 0.000 0.251 138 D C 1.003 177.289 176.300 -0.022 0.000 1.213 138 D CA 0.333 54.326 54.000 -0.011 0.000 0.900 138 D CB 0.641 41.441 40.800 -0.000 0.000 1.135 138 D HN 0.198 nan 8.370 nan 0.000 0.522 139 V N 4.486 124.393 119.914 -0.012 0.000 2.788 139 V HA -0.144 3.975 4.120 -0.002 0.000 0.251 139 V C 2.108 178.218 176.094 0.026 0.000 1.068 139 V CA 1.444 63.740 62.300 -0.007 0.000 1.090 139 V CB -0.725 31.099 31.823 0.001 0.000 0.710 139 V HN 0.707 nan 8.190 nan 0.000 0.467 140 N N 1.623 120.343 118.700 0.033 0.000 2.463 140 N HA 0.077 4.816 4.740 -0.002 0.000 0.181 140 N C 0.899 176.459 175.510 0.084 0.000 1.078 140 N CA 0.606 53.693 53.050 0.061 0.000 0.902 140 N CB 0.232 38.746 38.487 0.045 0.000 0.970 140 N HN 0.449 nan 8.380 nan 0.000 0.451 141 A N 1.385 124.248 122.820 0.072 0.000 2.407 141 A HA 0.217 4.536 4.320 -0.002 0.000 0.248 141 A C 0.113 177.816 177.584 0.199 0.000 1.082 141 A CA -0.356 51.742 52.037 0.102 0.000 0.785 141 A CB 0.272 19.317 19.000 0.074 0.000 1.020 141 A HN 0.535 nan 8.150 nan 0.000 0.489 142 Q N 0.983 120.906 119.800 0.205 0.000 2.433 142 Q HA 0.555 4.894 4.340 -0.002 0.000 0.279 142 Q C -0.872 175.228 176.000 0.167 0.000 1.105 142 Q CA -0.897 55.046 55.803 0.233 0.000 0.815 142 Q CB 1.149 29.982 28.738 0.158 0.000 1.403 142 Q HN 0.711 nan 8.270 nan 0.000 0.435 143 D N 1.000 121.438 120.400 0.064 0.000 2.169 143 D HA -0.050 4.589 4.640 -0.002 0.000 0.253 143 D C 0.412 176.708 176.300 -0.007 0.000 1.257 143 D CA -0.264 53.675 54.000 -0.103 0.000 0.976 143 D CB 0.394 40.965 40.800 -0.381 0.000 1.195 143 D HN 0.495 nan 8.370 nan 0.000 0.534 144 K N -1.310 119.077 120.400 -0.022 0.000 2.097 144 K HA 0.023 4.342 4.320 -0.002 0.000 0.206 144 K C 1.526 178.282 176.600 0.260 0.000 1.049 144 K CA 1.212 57.575 56.287 0.127 0.000 0.933 144 K CB -0.367 32.241 32.500 0.180 0.000 0.717 144 K HN 0.410 nan 8.250 nan 0.000 0.442 145 F N -1.577 118.328 119.950 -0.076 0.000 2.183 145 F HA 0.170 4.696 4.527 -0.002 0.000 0.270 145 F C 1.453 177.247 175.800 -0.011 0.000 1.251 145 F CA 0.361 58.340 58.000 -0.034 0.000 1.078 145 F CB 0.018 39.004 39.000 -0.023 0.000 0.998 145 F HN 0.123 nan 8.300 nan 0.000 0.526 146 G N 0.425 109.367 108.800 0.236 0.000 5.312 146 G HA2 0.208 4.167 3.960 -0.002 0.000 0.204 146 G HA3 0.208 4.167 3.960 -0.002 0.000 0.204 146 G C -1.126 173.854 174.900 0.134 0.000 1.097 146 G CA -0.505 44.680 45.100 0.143 0.000 0.621 146 G HN 0.062 nan 8.290 nan 0.000 0.290 147 K N 0.990 121.472 120.400 0.137 0.000 2.358 147 K HA 0.460 4.779 4.320 -0.002 0.000 0.260 147 K C 1.589 178.319 176.600 0.217 0.000 0.956 147 K CA -0.238 56.132 56.287 0.139 0.000 0.834 147 K CB 2.135 34.695 32.500 0.100 0.000 1.102 147 K HN 0.219 nan 8.250 nan 0.000 0.431 148 T N 0.085 114.775 114.554 0.228 0.000 2.612 148 T HA -0.086 4.263 4.350 -0.002 0.000 0.259 148 T C 1.273 176.188 174.700 0.357 0.000 1.065 148 T CA 1.337 63.599 62.100 0.271 0.000 1.167 148 T CB -0.056 68.928 68.868 0.192 0.000 0.863 148 T HN 0.596 nan 8.240 nan 0.000 0.407 149 A N -1.027 121.964 122.820 0.285 0.000 3.137 149 A HA 0.241 4.560 4.320 -0.002 0.000 0.192 149 A C 1.374 179.090 177.584 0.220 0.000 1.546 149 A CA 0.455 52.641 52.037 0.249 0.000 1.366 149 A CB -1.412 17.649 19.000 0.103 0.000 1.113 149 A HN 0.373 nan 8.150 nan 0.000 0.391 150 F N 2.035 122.029 119.950 0.072 0.000 2.234 150 F HA -0.051 4.475 4.527 -0.001 0.000 0.299 150 F C 1.541 177.377 175.800 0.060 0.000 1.087 150 F CA 1.986 60.019 58.000 0.055 0.000 1.340 150 F CB 0.203 39.228 39.000 0.042 0.000 1.031 150 F HN 0.268 nan 8.300 nan 0.000 0.500 151 D N 0.855 121.312 120.400 0.095 0.000 2.311 151 D HA -0.101 4.538 4.640 -0.002 0.000 0.212 151 D C 0.522 176.793 176.300 -0.049 0.000 0.972 151 D CA 1.273 55.279 54.000 0.011 0.000 0.887 151 D CB -0.266 40.589 40.800 0.092 0.000 0.915 151 D HN 0.410 nan 8.370 nan 0.000 0.497 152 I N -2.437 118.113 120.570 -0.034 0.000 2.862 152 I HA 0.356 4.525 4.170 -0.002 0.000 0.285 152 I C 0.498 176.569 176.117 -0.076 0.000 1.339 152 I CA -0.390 60.874 61.300 -0.061 0.000 1.002 152 I CB 1.326 39.310 38.000 -0.027 0.000 1.618 152 I HN -0.339 nan 8.210 nan 0.000 0.593 153 S N 2.420 117.998 115.700 -0.204 0.000 2.860 153 S HA 0.238 4.707 4.470 -0.002 0.000 0.181 153 S C 1.552 176.068 174.600 -0.141 0.000 0.763 153 S CA 0.504 58.603 58.200 -0.168 0.000 0.829 153 S CB 0.129 63.139 63.200 -0.316 0.000 0.793 153 S HN 0.756 nan 8.310 nan 0.000 0.614 154 I N 0.928 121.368 120.570 -0.217 0.000 3.059 154 I HA 0.153 4.322 4.170 -0.002 0.000 0.270 154 I C 0.363 176.414 176.117 -0.110 0.000 1.238 154 I CA 1.053 62.279 61.300 -0.123 0.000 1.478 154 I CB -0.274 37.664 38.000 -0.102 0.000 1.097 154 I HN 0.030 nan 8.210 nan 0.000 0.455 155 D N 1.269 121.581 120.400 -0.148 0.000 2.371 155 D HA -0.083 4.556 4.640 -0.002 0.000 0.234 155 D C 0.971 177.232 176.300 -0.065 0.000 1.049 155 D CA 0.591 54.531 54.000 -0.100 0.000 0.907 155 D CB -0.406 40.327 40.800 -0.112 0.000 0.891 155 D HN 0.671 nan 8.370 nan 0.000 0.531 156 N N -0.696 117.968 118.700 -0.059 0.000 1.899 156 N HA 0.088 4.827 4.740 -0.002 0.000 0.223 156 N C -0.390 175.107 175.510 -0.023 0.000 1.411 156 N CA 0.118 53.147 53.050 -0.034 0.000 0.737 156 N CB 1.480 39.949 38.487 -0.030 0.000 1.100 156 N HN 0.100 nan 8.380 nan 0.000 0.527 157 G N 1.623 110.406 108.800 -0.029 0.000 2.040 157 G HA2 0.168 4.127 3.960 -0.002 0.000 0.195 157 G HA3 0.168 4.127 3.960 -0.002 0.000 0.195 157 G C -1.093 173.800 174.900 -0.011 0.000 2.245 157 G CA -0.631 44.460 45.100 -0.016 0.000 0.911 157 G HN 0.228 nan 8.290 nan 0.000 0.566 158 N N -0.221 118.473 118.700 -0.010 0.000 5.901 158 N HA -0.183 4.556 4.740 -0.002 0.000 0.387 158 N C 1.262 176.789 175.510 0.028 0.000 1.106 158 N CA 0.707 53.760 53.050 0.006 0.000 2.316 158 N CB 0.081 38.571 38.487 0.005 0.000 0.641 158 N HN 0.757 nan 8.380 nan 0.000 0.638 159 E N 0.790 121.014 120.200 0.041 0.000 2.285 159 E HA -0.173 4.176 4.350 -0.002 0.000 0.194 159 E C 0.239 176.881 176.600 0.070 0.000 0.997 159 E CA 1.423 57.864 56.400 0.069 0.000 0.845 159 E CB -0.186 29.547 29.700 0.055 0.000 0.782 159 E HN 0.592 nan 8.360 nan 0.000 0.491 160 D N 1.600 122.027 120.400 0.046 0.000 2.200 160 D HA -0.198 4.441 4.640 -0.002 0.000 0.192 160 D C 1.032 177.367 176.300 0.059 0.000 1.008 160 D CA 1.603 55.627 54.000 0.040 0.000 0.872 160 D CB -0.111 40.702 40.800 0.023 0.000 0.923 160 D HN 0.379 nan 8.370 nan 0.000 0.447 161 L N -2.064 119.209 121.223 0.083 0.000 2.719 161 L HA 0.665 5.004 4.340 -0.002 0.000 0.236 161 L C 0.452 177.448 176.870 0.209 0.000 1.221 161 L CA -0.547 54.363 54.840 0.118 0.000 1.048 161 L CB 1.251 43.376 42.059 0.110 0.000 1.364 161 L HN -0.150 nan 8.230 nan 0.000 0.447 162 A N 0.983 123.909 122.820 0.175 0.000 1.461 162 A HA 0.025 4.344 4.320 -0.002 0.000 0.209 162 A C 1.773 179.395 177.584 0.065 0.000 1.769 162 A CA 0.513 52.688 52.037 0.230 0.000 1.456 162 A CB -0.116 19.064 19.000 0.299 0.000 1.363 162 A HN 0.496 nan 8.150 nan 0.000 0.395 163 E N 0.832 121.065 120.200 0.056 0.000 2.114 163 E HA -0.238 4.111 4.350 -0.002 0.000 0.199 163 E C 1.653 178.255 176.600 0.002 0.000 1.008 163 E CA 2.072 58.483 56.400 0.019 0.000 0.810 163 E CB -0.443 29.270 29.700 0.022 0.000 0.739 163 E HN 0.674 nan 8.360 nan 0.000 0.456 164 I N 0.461 121.042 120.570 0.017 0.000 2.729 164 I HA 0.051 4.220 4.170 -0.002 0.000 0.256 164 I C 1.460 177.577 176.117 -0.000 0.000 1.115 164 I CA -0.144 61.161 61.300 0.008 0.000 1.446 164 I CB 0.182 38.195 38.000 0.022 0.000 1.176 164 I HN 0.018 nan 8.210 nan 0.000 0.446 165 L N 1.578 122.823 121.223 0.036 0.000 2.397 165 L HA 0.061 4.400 4.340 -0.002 0.000 0.271 165 L C 0.750 177.554 176.870 -0.110 0.000 1.148 165 L CA 0.448 55.318 54.840 0.049 0.000 0.825 165 L CB 1.023 43.198 42.059 0.192 0.000 1.117 165 L HN 0.297 nan 8.230 nan 0.000 0.456 166 Q N 3.229 122.917 119.800 -0.187 0.000 2.599 166 Q HA 0.403 4.742 4.340 -0.002 0.000 0.229 166 Q C -0.060 175.680 176.000 -0.433 0.000 0.800 166 Q CA 0.192 55.744 55.803 -0.418 0.000 0.937 166 Q CB 0.472 29.077 28.738 -0.220 0.000 1.285 166 Q HN 0.547 nan 8.270 nan 0.000 0.600 167 K N 0.000 120.337 120.400 -0.104 0.000 2.780 167 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 167 K CA 0.000 nan 56.287 nan 0.000 0.838 167 K CB 0.000 nan 32.500 nan 0.000 1.064 167 K HN 0.000 nan 8.250 nan 0.000 0.543