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 3oql_1_A DATA FIRST_RESID 3 DATA SEQUENCE DTFERTGPLX EASSYPAWAQ QLINDCSPAK ARVVEHELYQ QXRDAKLSPQ DATA SEQUENCE IXRQYLIGGW PVVEQFAVYX AKNLTKTRFG RHPGEDXARR WLXRNIRVEL DATA SEQUENCE NHADYWVNWC AAHDVTLEDL HDQRVAPELH ALSHWCWQTS SSDSLAVAXA DATA SEQUENCE ATNYAIEGAT GEWSAVVCST GVYAEAFAEE TRKKSXKWLK XHAQYXDAHP DATA SEQUENCE WEALEIICTL VGNKPSLQLQ AELRQAVTKS YDYXYLFLER CIQL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.367 176.300 0.111 0.000 2.045 3 D CA 0.000 54.044 54.000 0.072 0.000 0.868 3 D CB 0.000 40.841 40.800 0.069 0.000 0.688 4 T N -0.438 114.173 114.554 0.095 0.000 2.884 4 T HA 0.486 4.836 4.350 -0.000 0.000 0.298 4 T C -0.010 174.792 174.700 0.169 0.000 0.998 4 T CA -0.420 61.748 62.100 0.112 0.000 1.124 4 T CB 0.191 69.075 68.868 0.026 0.000 0.931 4 T HN 0.239 nan 8.240 nan 0.000 0.531 5 F N 1.990 121.984 119.950 0.073 0.000 2.421 5 F HA 0.592 5.119 4.527 -0.000 0.000 0.337 5 F C 0.019 175.841 175.800 0.036 0.000 1.105 5 F CA -1.179 56.864 58.000 0.073 0.000 1.049 5 F CB 1.343 40.422 39.000 0.132 0.000 1.139 5 F HN 0.823 nan 8.300 nan 0.000 0.479 6 E N 5.960 125.603 120.200 -0.929 0.000 2.302 6 E HA 0.207 4.557 4.350 -0.000 0.000 0.263 6 E C -0.990 174.950 176.600 -1.101 0.000 0.897 6 E CA -0.884 55.027 56.400 -0.815 0.000 0.809 6 E CB 1.169 30.651 29.700 -0.362 0.000 1.270 6 E HN 0.727 nan 8.360 nan 0.000 0.410 7 R N 2.611 122.485 120.500 -1.043 0.000 2.449 7 R HA 0.108 4.448 4.340 -0.000 0.000 0.296 7 R C -0.021 176.077 176.300 -0.336 0.000 1.047 7 R CA 0.756 56.498 56.100 -0.596 0.000 1.018 7 R CB 0.647 30.792 30.300 -0.259 0.000 0.962 7 R HN 0.575 nan 8.270 nan 0.000 0.428 8 T N 1.892 116.292 114.554 -0.257 0.000 3.085 8 T HA 0.153 4.503 4.350 -0.000 0.000 0.241 8 T C 0.930 175.545 174.700 -0.141 0.000 0.988 8 T CA 0.322 62.319 62.100 -0.171 0.000 1.117 8 T CB 0.124 68.909 68.868 -0.138 0.000 0.978 8 T HN 0.695 nan 8.240 nan 0.000 0.454 9 G N 3.200 111.908 108.800 -0.153 0.000 2.653 9 G HA2 0.457 4.417 3.960 -0.000 0.000 0.265 9 G HA3 0.457 4.417 3.960 -0.000 0.000 0.265 9 G C -2.544 172.263 174.900 -0.156 0.000 1.237 9 G CA -1.064 43.952 45.100 -0.140 0.000 0.946 9 G HN 0.131 nan 8.290 nan 0.000 0.522 10 P HA 0.089 nan 4.420 nan 0.000 0.268 10 P C 0.369 177.561 177.300 -0.180 0.000 1.205 10 P CA -0.523 62.492 63.100 -0.142 0.000 0.771 10 P CB 0.922 32.539 31.700 -0.138 0.000 0.858 14 A N 1.701 124.655 122.820 0.224 0.000 1.948 14 A HA -0.222 4.098 4.320 -0.000 0.000 0.220 14 A C 2.010 179.753 177.584 0.266 0.000 1.177 14 A CA 2.346 54.624 52.037 0.402 0.000 0.636 14 A CB -0.590 18.585 19.000 0.292 0.000 0.815 14 A HN 0.635 nan 8.150 nan 0.000 0.449 15 S N -0.387 115.383 115.700 0.116 0.000 2.465 15 S HA -0.098 4.372 4.470 -0.000 0.000 0.241 15 S C 1.631 176.229 174.600 -0.003 0.000 1.000 15 S CA 1.475 59.701 58.200 0.043 0.000 0.964 15 S CB -0.558 62.648 63.200 0.011 0.000 0.763 15 S HN 0.447 nan 8.310 nan 0.000 0.512 16 S N 0.171 115.834 115.700 -0.061 0.000 2.562 16 S HA 0.278 4.748 4.470 -0.000 0.000 0.221 16 S C -0.209 174.157 174.600 -0.390 0.000 0.975 16 S CA -0.063 57.982 58.200 -0.257 0.000 0.918 16 S CB -0.198 62.752 63.200 -0.417 0.000 0.772 16 S HN 0.623 nan 8.310 nan 0.000 0.531 17 Y N 1.065 121.385 120.300 0.033 0.000 2.568 17 Y HA 0.471 5.021 4.550 -0.000 0.000 0.327 17 Y C -2.456 173.285 175.900 -0.265 0.000 1.163 17 Y CA -2.866 55.141 58.100 -0.155 0.000 1.219 17 Y CB -0.035 38.260 38.460 -0.276 0.000 1.308 17 Y HN -0.104 nan 8.280 nan 0.000 0.503 18 P HA 0.033 nan 4.420 nan 0.000 0.269 18 P C -0.041 177.036 177.300 -0.373 0.000 1.215 18 P CA 0.311 63.229 63.100 -0.304 0.000 0.780 18 P CB 0.757 32.261 31.700 -0.327 0.000 0.898 19 A N 3.433 126.170 122.820 -0.139 0.000 1.948 19 A HA -0.186 4.134 4.320 -0.000 0.000 0.220 19 A C 1.955 179.479 177.584 -0.100 0.000 1.177 19 A CA 1.842 53.836 52.037 -0.073 0.000 0.636 19 A CB -1.760 17.256 19.000 0.027 0.000 0.815 19 A HN 0.859 nan 8.150 nan 0.000 0.449 20 W N -0.742 120.546 121.300 -0.021 0.000 2.363 20 W HA 0.010 4.670 4.660 -0.000 0.000 0.296 20 W C 1.892 178.378 176.519 -0.054 0.000 1.212 20 W CA 1.192 58.516 57.345 -0.036 0.000 1.260 20 W CB -1.080 28.352 29.460 -0.046 0.000 1.131 20 W HN 0.384 nan 8.180 nan 0.000 0.530 21 A N 1.593 123.627 122.820 -1.310 0.000 1.929 21 A HA -0.198 4.122 4.320 -0.000 0.000 0.216 21 A C 2.176 179.471 177.584 -0.482 0.000 1.176 21 A CA 1.712 53.023 52.037 -1.210 0.000 0.628 21 A CB -0.901 17.213 19.000 -1.477 0.000 0.816 21 A HN 0.474 nan 8.150 nan 0.000 0.444 22 Q N -0.806 118.805 119.800 -0.315 0.000 2.084 22 Q HA -0.242 4.098 4.340 -0.000 0.000 0.202 22 Q C 2.329 178.293 176.000 -0.061 0.000 0.978 22 Q CA 1.576 57.310 55.803 -0.113 0.000 0.844 22 Q CB -0.241 28.465 28.738 -0.052 0.000 0.898 22 Q HN 0.816 nan 8.270 nan 0.000 0.426 23 Q N 0.889 120.660 119.800 -0.049 0.000 2.084 23 Q HA -0.189 4.151 4.340 -0.000 0.000 0.202 23 Q C 2.183 178.195 176.000 0.021 0.000 0.978 23 Q CA 1.074 56.883 55.803 0.011 0.000 0.844 23 Q CB -0.108 28.660 28.738 0.050 0.000 0.898 23 Q HN 0.416 nan 8.270 nan 0.000 0.426 24 L N 0.348 121.575 121.223 0.008 0.000 2.046 24 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 24 L C 2.228 179.110 176.870 0.020 0.000 1.077 24 L CA 1.234 56.090 54.840 0.027 0.000 0.747 24 L CB -0.207 41.869 42.059 0.028 0.000 0.896 24 L HN 0.275 nan 8.230 nan 0.000 0.432 25 I N 0.234 120.792 120.570 -0.020 0.000 2.163 25 I HA -0.328 3.842 4.170 -0.000 0.000 0.243 25 I C 2.142 178.297 176.117 0.063 0.000 1.085 25 I CA 1.343 62.665 61.300 0.037 0.000 1.347 25 I CB -0.551 37.459 38.000 0.016 0.000 1.044 25 I HN 0.402 nan 8.210 nan 0.000 0.408 26 N N 0.755 119.481 118.700 0.043 0.000 2.120 26 N HA -0.176 4.564 4.740 -0.000 0.000 0.188 26 N C 1.428 176.966 175.510 0.047 0.000 1.024 26 N CA 1.410 54.486 53.050 0.044 0.000 0.852 26 N CB -0.506 38.001 38.487 0.035 0.000 1.003 26 N HN 0.335 nan 8.380 nan 0.000 0.424 27 D N 0.004 120.435 120.400 0.050 0.000 2.178 27 D HA -0.027 4.613 4.640 -0.000 0.000 0.202 27 D C 1.465 177.807 176.300 0.070 0.000 0.974 27 D CA 0.616 54.647 54.000 0.051 0.000 0.841 27 D CB -0.201 40.629 40.800 0.050 0.000 0.953 27 D HN 0.283 nan 8.370 nan 0.000 0.478 28 C N 0.468 119.834 119.300 0.110 0.000 2.696 28 C HA 0.090 4.550 4.460 -0.000 0.000 0.264 28 C C 2.729 177.808 174.990 0.150 0.000 1.288 28 C CA 0.213 59.344 59.018 0.189 0.000 1.717 28 C CB -0.867 27.056 27.740 0.303 0.000 1.893 28 C HN 0.358 nan 8.230 nan 0.000 0.577 29 S N 3.127 118.871 115.700 0.073 0.000 2.370 29 S HA -0.114 4.356 4.470 -0.000 0.000 0.226 29 S C -0.169 174.407 174.600 -0.040 0.000 1.033 29 S CA 1.752 59.955 58.200 0.005 0.000 1.011 29 S CB -1.760 61.451 63.200 0.019 0.000 0.852 29 S HN 0.505 nan 8.310 nan 0.000 0.457 30 P HA 0.044 nan 4.420 nan 0.000 0.217 30 P C 1.648 178.900 177.300 -0.079 0.000 1.150 30 P CA 1.751 64.825 63.100 -0.044 0.000 0.832 30 P CB -0.341 31.342 31.700 -0.029 0.000 0.787 31 A N 0.465 123.256 122.820 -0.050 0.000 1.930 31 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 31 A C 2.405 179.866 177.584 -0.206 0.000 1.175 31 A CA 1.657 53.670 52.037 -0.040 0.000 0.627 31 A CB -1.123 17.963 19.000 0.143 0.000 0.815 31 A HN 0.129 nan 8.150 nan 0.000 0.443 32 K N -0.269 119.833 120.400 -0.496 0.000 2.057 32 K HA -0.059 4.261 4.320 -0.000 0.000 0.206 32 K C 2.192 178.611 176.600 -0.302 0.000 1.050 32 K CA 1.110 56.889 56.287 -0.846 0.000 0.935 32 K CB -0.317 31.653 32.500 -0.882 0.000 0.715 32 K HN 0.351 nan 8.250 nan 0.000 0.439 33 A N 1.690 124.411 122.820 -0.165 0.000 1.908 33 A HA -0.175 4.145 4.320 -0.000 0.000 0.218 33 A C 2.070 179.656 177.584 0.004 0.000 1.181 33 A CA 1.382 53.387 52.037 -0.054 0.000 0.627 33 A CB -0.520 18.455 19.000 -0.042 0.000 0.818 33 A HN 0.325 nan 8.150 nan 0.000 0.445 34 R N -0.729 119.748 120.500 -0.039 0.000 2.117 34 R HA -0.136 4.204 4.340 -0.000 0.000 0.243 34 R C 2.021 178.491 176.300 0.283 0.000 1.143 34 R CA 1.677 57.774 56.100 -0.006 0.000 0.968 34 R CB -0.532 29.561 30.300 -0.345 0.000 0.863 34 R HN 0.466 nan 8.270 nan 0.000 0.444 35 V N -0.207 119.853 119.914 0.243 0.000 2.273 35 V HA -0.154 3.966 4.120 -0.000 0.000 0.242 35 V C 2.319 178.654 176.094 0.402 0.000 1.035 35 V CA 1.333 63.841 62.300 0.348 0.000 1.013 35 V CB -0.333 31.654 31.823 0.273 0.000 0.652 35 V HN 0.067 nan 8.190 nan 0.000 0.452 36 V N 0.172 120.246 119.914 0.267 0.000 2.343 36 V HA -0.234 3.886 4.120 -0.000 0.000 0.247 36 V C 2.099 178.362 176.094 0.280 0.000 1.051 36 V CA 1.963 64.419 62.300 0.260 0.000 1.036 36 V CB -0.652 31.245 31.823 0.125 0.000 0.654 36 V HN 0.618 nan 8.190 nan 0.000 0.451 37 E N -1.538 118.793 120.200 0.218 0.000 2.476 37 E HA 0.012 4.362 4.350 -0.000 0.000 0.191 37 E C 0.695 177.416 176.600 0.201 0.000 1.064 37 E CA -0.263 56.242 56.400 0.176 0.000 0.866 37 E CB -0.054 29.704 29.700 0.096 0.000 0.952 37 E HN 0.586 nan 8.360 nan 0.000 0.492 38 H N 0.989 120.188 119.070 0.215 0.000 2.897 38 H HA -0.068 4.488 4.556 -0.000 0.000 0.347 38 H C 1.367 176.731 175.328 0.061 0.000 1.068 38 H CA 0.683 56.816 56.048 0.142 0.000 1.426 38 H CB 1.188 31.012 29.762 0.105 0.000 1.410 38 H HN 0.004 nan 8.280 nan 0.000 0.597 39 E N 4.434 124.490 120.200 -0.240 0.000 2.097 39 E HA -0.188 4.162 4.350 -0.000 0.000 0.196 39 E C 2.398 178.995 176.600 -0.005 0.000 1.000 39 E CA 1.344 57.672 56.400 -0.120 0.000 0.804 39 E CB -0.321 29.247 29.700 -0.219 0.000 0.740 39 E HN 0.708 nan 8.360 nan 0.000 0.454 40 L N -0.873 120.420 121.223 0.116 0.000 1.990 40 L HA -0.216 4.124 4.340 -0.000 0.000 0.213 40 L C 2.477 179.197 176.870 -0.249 0.000 1.072 40 L CA 2.296 57.045 54.840 -0.151 0.000 0.755 40 L CB -0.394 41.431 42.059 -0.390 0.000 0.889 40 L HN 0.382 nan 8.230 nan 0.000 0.432 41 Y N -0.023 120.267 120.300 -0.016 0.000 2.293 41 Y HA -0.222 4.328 4.550 -0.000 0.000 0.291 41 Y C 2.726 178.628 175.900 0.003 0.000 1.137 41 Y CA 1.156 59.236 58.100 -0.033 0.000 1.202 41 Y CB -0.700 37.799 38.460 0.065 0.000 0.990 41 Y HN 0.337 nan 8.280 nan 0.000 0.537 42 Q N 0.072 119.961 119.800 0.148 0.000 2.079 42 Q HA -0.158 4.182 4.340 -0.000 0.000 0.200 42 Q C 1.022 177.047 176.000 0.042 0.000 0.974 42 Q CA 0.877 56.735 55.803 0.092 0.000 0.840 42 Q CB -0.121 28.657 28.738 0.066 0.000 0.898 42 Q HN 0.541 nan 8.270 nan 0.000 0.430 46 D N 1.794 122.240 120.400 0.077 0.000 2.325 46 D HA 0.247 4.887 4.640 -0.000 0.000 0.225 46 D C 0.420 176.772 176.300 0.086 0.000 1.096 46 D CA 0.899 54.944 54.000 0.075 0.000 0.844 46 D CB 1.147 41.975 40.800 0.047 0.000 0.925 46 D HN 0.469 nan 8.370 nan 0.000 0.513 47 A N 0.880 123.782 122.820 0.137 0.000 2.783 47 A HA -0.306 4.014 4.320 -0.000 0.000 0.292 47 A C 1.277 178.908 177.584 0.078 0.000 1.495 47 A CA 1.093 53.232 52.037 0.171 0.000 0.787 47 A CB -2.126 16.953 19.000 0.131 0.000 1.017 47 A HN 0.343 nan 8.150 nan 0.000 0.516 48 K N -1.561 118.865 120.400 0.044 0.000 2.374 48 K HA 0.310 4.630 4.320 -0.000 0.000 0.202 48 K C 0.227 176.825 176.600 -0.003 0.000 1.040 48 K CA -0.228 56.068 56.287 0.016 0.000 1.085 48 K CB 0.389 32.895 32.500 0.009 0.000 0.873 48 K HN 0.518 nan 8.250 nan 0.000 0.539 49 L N 2.061 123.277 121.223 -0.012 0.000 2.361 49 L HA 0.116 4.456 4.340 -0.000 0.000 0.278 49 L C 0.155 177.005 176.870 -0.033 0.000 1.113 49 L CA 0.213 55.023 54.840 -0.050 0.000 0.849 49 L CB 1.125 43.118 42.059 -0.109 0.000 1.155 49 L HN -0.054 nan 8.230 nan 0.000 0.452 50 S N 6.175 121.849 115.700 -0.043 0.000 2.563 50 S HA 0.097 4.567 4.470 -0.000 0.000 0.294 50 S C -1.414 173.163 174.600 -0.039 0.000 1.279 50 S CA -0.593 57.587 58.200 -0.034 0.000 1.069 50 S CB 0.512 63.687 63.200 -0.042 0.000 0.828 50 S HN 0.673 nan 8.310 nan 0.000 0.497 51 P HA -0.114 nan 4.420 nan 0.000 0.219 51 P C 1.357 178.634 177.300 -0.038 0.000 1.146 51 P CA 1.109 64.208 63.100 -0.002 0.000 0.808 51 P CB 0.076 31.798 31.700 0.036 0.000 0.779 52 Q N -0.714 119.061 119.800 -0.041 0.000 2.050 52 Q HA -0.091 4.249 4.340 -0.000 0.000 0.202 52 Q C 1.207 177.162 176.000 -0.074 0.000 0.980 52 Q CA 0.827 56.599 55.803 -0.052 0.000 0.840 52 Q CB -0.430 28.279 28.738 -0.048 0.000 0.898 52 Q HN 0.307 nan 8.270 nan 0.000 0.424 56 Q N 0.226 119.984 119.800 -0.071 0.000 2.096 56 Q HA -0.189 4.151 4.340 -0.000 0.000 0.204 56 Q C 1.569 177.531 176.000 -0.064 0.000 0.982 56 Q CA 2.022 57.769 55.803 -0.093 0.000 0.850 56 Q CB -0.378 28.268 28.738 -0.154 0.000 0.901 56 Q HN 0.418 nan 8.270 nan 0.000 0.422 57 Y N 1.123 121.347 120.300 -0.126 0.000 2.097 57 Y HA -0.225 4.325 4.550 -0.000 0.000 0.282 57 Y C 2.201 178.197 175.900 0.159 0.000 1.152 57 Y CA 1.546 59.657 58.100 0.019 0.000 1.136 57 Y CB -0.367 38.028 38.460 -0.108 0.000 0.975 57 Y HN 0.007 nan 8.280 nan 0.000 0.498 58 L N -0.626 120.633 121.223 0.060 0.000 2.046 58 L HA -0.233 4.107 4.340 -0.000 0.000 0.208 58 L C 2.352 179.377 176.870 0.258 0.000 1.077 58 L CA 1.455 56.288 54.840 -0.012 0.000 0.747 58 L CB -0.500 41.341 42.059 -0.364 0.000 0.896 58 L HN 0.295 nan 8.230 nan 0.000 0.432 59 I N -0.514 120.134 120.570 0.130 0.000 2.193 59 I HA -0.166 4.003 4.170 -0.000 0.000 0.240 59 I C 2.626 178.899 176.117 0.260 0.000 1.084 59 I CA 1.447 62.843 61.300 0.161 0.000 1.365 59 I CB -0.847 37.190 38.000 0.062 0.000 1.064 59 I HN 0.225 nan 8.210 nan 0.000 0.410 60 G N 0.294 109.224 108.800 0.217 0.000 2.432 60 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.219 60 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.219 60 G C 1.686 176.832 174.900 0.411 0.000 1.135 60 G CA 0.824 46.123 45.100 0.332 0.000 0.767 60 G HN 0.521 nan 8.290 nan 0.000 0.550 61 G N -0.283 108.667 108.800 0.249 0.000 2.484 61 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.218 61 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.218 61 G C 1.461 176.110 174.900 -0.418 0.000 1.130 61 G CA 0.605 45.582 45.100 -0.206 0.000 0.784 61 G HN 0.484 nan 8.290 nan 0.000 0.543 62 W N 2.184 123.261 121.300 -0.371 0.000 2.317 62 W HA -0.121 4.539 4.660 -0.000 0.000 0.318 62 W C -1.063 175.254 176.519 -0.338 0.000 1.227 62 W CA 1.477 58.529 57.345 -0.490 0.000 1.269 62 W CB -1.038 28.361 29.460 -0.102 0.000 1.155 62 W HN 0.212 nan 8.180 nan 0.000 0.484 63 P HA -0.217 nan 4.420 nan 0.000 0.216 63 P C 1.839 178.951 177.300 -0.313 0.000 1.153 63 P CA 2.238 65.104 63.100 -0.390 0.000 0.858 63 P CB -0.322 31.220 31.700 -0.263 0.000 0.789 64 V N -0.831 118.966 119.914 -0.194 0.000 2.453 64 V HA -0.163 3.957 4.120 -0.000 0.000 0.247 64 V C 2.450 178.501 176.094 -0.072 0.000 1.048 64 V CA 1.495 63.815 62.300 0.032 0.000 1.049 64 V CB -1.060 30.814 31.823 0.085 0.000 0.672 64 V HN -0.037 nan 8.190 nan 0.000 0.457 65 V N 0.071 119.758 119.914 -0.378 0.000 2.295 65 V HA -0.284 3.836 4.120 -0.000 0.000 0.246 65 V C 2.478 178.328 176.094 -0.408 0.000 1.049 65 V CA 2.369 64.440 62.300 -0.381 0.000 1.024 65 V CB -0.579 30.785 31.823 -0.765 0.000 0.648 65 V HN 0.662 nan 8.190 nan 0.000 0.447 66 E N -0.245 119.437 120.200 -0.864 0.000 2.077 66 E HA -0.245 4.105 4.350 -0.000 0.000 0.193 66 E C 1.987 178.307 176.600 -0.466 0.000 0.989 66 E CA 1.224 57.080 56.400 -0.908 0.000 0.800 66 E CB 0.037 28.850 29.700 -1.478 0.000 0.746 66 E HN 0.539 nan 8.360 nan 0.000 0.452 67 Q N -0.705 118.826 119.800 -0.449 0.000 2.319 67 Q HA 0.009 4.349 4.340 -0.000 0.000 0.202 67 Q C 1.424 176.919 176.000 -0.841 0.000 0.896 67 Q CA -0.113 55.351 55.803 -0.564 0.000 0.942 67 Q CB 0.016 28.410 28.738 -0.573 0.000 1.083 67 Q HN 0.294 nan 8.270 nan 0.000 0.510 68 F N 1.858 121.499 119.950 -0.515 0.000 2.154 68 F HA -0.259 4.268 4.527 -0.000 0.000 0.301 68 F C 2.057 177.751 175.800 -0.176 0.000 1.087 68 F CA 1.620 59.487 58.000 -0.221 0.000 1.274 68 F CB 0.027 39.042 39.000 0.026 0.000 1.009 68 F HN 0.127 nan 8.300 nan 0.000 0.485 69 A N -1.055 121.701 122.820 -0.106 0.000 2.014 69 A HA -0.025 4.294 4.320 -0.000 0.000 0.218 69 A C 2.262 179.722 177.584 -0.206 0.000 1.163 69 A CA 1.350 53.313 52.037 -0.124 0.000 0.652 69 A CB -1.075 17.881 19.000 -0.073 0.000 0.808 69 A HN 0.217 nan 8.150 nan 0.000 0.449 70 V N -0.314 119.419 119.914 -0.301 0.000 2.307 70 V HA -0.167 3.953 4.120 -0.000 0.000 0.245 70 V C 1.487 177.401 176.094 -0.299 0.000 1.045 70 V CA 0.876 63.007 62.300 -0.282 0.000 1.024 70 V CB -1.062 30.613 31.823 -0.246 0.000 0.651 70 V HN 0.545 nan 8.190 nan 0.000 0.449 74 K N 0.722 121.029 120.400 -0.156 0.000 2.057 74 K HA -0.086 4.234 4.320 -0.000 0.000 0.207 74 K C 1.578 178.093 176.600 -0.141 0.000 1.049 74 K CA 1.491 57.667 56.287 -0.185 0.000 0.931 74 K CB -0.146 32.171 32.500 -0.305 0.000 0.714 74 K HN 0.424 nan 8.250 nan 0.000 0.440 75 N N 1.311 119.937 118.700 -0.123 0.000 2.120 75 N HA -0.156 4.584 4.740 -0.000 0.000 0.188 75 N C 1.753 177.236 175.510 -0.045 0.000 1.024 75 N CA 0.848 53.846 53.050 -0.085 0.000 0.852 75 N CB -0.237 38.212 38.487 -0.063 0.000 1.003 75 N HN 0.055 nan 8.380 nan 0.000 0.424 76 L N 1.383 122.588 121.223 -0.030 0.000 2.127 76 L HA -0.121 4.219 4.340 -0.000 0.000 0.211 76 L C 2.206 179.068 176.870 -0.012 0.000 1.089 76 L CA 1.771 56.608 54.840 -0.005 0.000 0.757 76 L CB -1.245 40.812 42.059 -0.005 0.000 0.899 76 L HN 0.302 nan 8.230 nan 0.000 0.434 77 T N -4.082 110.451 114.554 -0.035 0.000 3.007 77 T HA -0.149 4.201 4.350 -0.000 0.000 0.270 77 T C 1.660 176.344 174.700 -0.028 0.000 1.107 77 T CA 1.164 63.245 62.100 -0.032 0.000 1.118 77 T CB -0.436 68.403 68.868 -0.048 0.000 0.889 77 T HN 0.435 nan 8.240 nan 0.000 0.506 78 K N 1.746 122.125 120.400 -0.035 0.000 2.418 78 K HA 0.086 4.406 4.320 -0.000 0.000 0.195 78 K C 1.111 177.702 176.600 -0.015 0.000 1.035 78 K CA 0.555 56.822 56.287 -0.034 0.000 1.003 78 K CB 0.040 32.509 32.500 -0.051 0.000 0.793 78 K HN 0.604 nan 8.250 nan 0.000 0.494 79 T N -0.265 114.290 114.554 0.002 0.000 2.913 79 T HA 0.408 4.758 4.350 -0.000 0.000 0.287 79 T C 0.008 174.733 174.700 0.042 0.000 1.008 79 T CA -0.978 61.136 62.100 0.023 0.000 1.067 79 T CB 1.514 70.405 68.868 0.039 0.000 0.996 79 T HN -0.138 nan 8.240 nan 0.000 0.513 80 R N 0.844 121.380 120.500 0.060 0.000 2.725 80 R HA 0.421 4.761 4.340 -0.000 0.000 0.277 80 R C -1.325 175.057 176.300 0.136 0.000 0.987 80 R CA -0.909 55.248 56.100 0.095 0.000 0.901 80 R CB 1.786 32.129 30.300 0.071 0.000 1.207 80 R HN 0.795 nan 8.270 nan 0.000 0.463 81 F N 0.908 120.870 119.950 0.020 0.000 2.443 81 F HA 0.317 4.844 4.527 -0.000 0.000 0.353 81 F C 1.402 177.216 175.800 0.023 0.000 1.101 81 F CA 1.290 59.303 58.000 0.022 0.000 1.226 81 F CB 0.901 39.910 39.000 0.016 0.000 1.140 81 F HN 0.868 nan 8.300 nan 0.000 0.557 82 G N 4.788 113.325 108.800 -0.439 0.000 2.233 82 G HA2 -0.407 3.553 3.960 -0.000 0.000 0.270 82 G HA3 -0.407 3.553 3.960 -0.000 0.000 0.270 82 G C 1.239 176.101 174.900 -0.063 0.000 1.011 82 G CA 0.896 45.837 45.100 -0.266 0.000 0.762 82 G HN 0.826 nan 8.290 nan 0.000 0.511 83 R N -0.920 119.569 120.500 -0.019 0.000 2.075 83 R HA 0.121 4.461 4.340 -0.000 0.000 0.220 83 R C 0.892 177.235 176.300 0.072 0.000 1.118 83 R CA 1.056 57.179 56.100 0.039 0.000 0.986 83 R CB 0.134 30.468 30.300 0.057 0.000 0.884 83 R HN 0.549 nan 8.270 nan 0.000 0.439 84 H N -1.567 117.470 119.070 -0.056 0.000 3.046 84 H HA 0.192 4.748 4.556 -0.000 0.000 0.363 84 H C -2.372 172.920 175.328 -0.060 0.000 1.203 84 H CA -1.914 54.107 56.048 -0.045 0.000 1.169 84 H CB 2.671 32.417 29.762 -0.026 0.000 1.851 84 H HN -0.163 nan 8.280 nan 0.000 0.546 85 P HA -0.068 nan 4.420 nan 0.000 0.216 85 P C 1.380 178.710 177.300 0.050 0.000 1.150 85 P CA 1.878 64.896 63.100 -0.137 0.000 0.837 85 P CB -0.016 31.564 31.700 -0.199 0.000 0.786 86 G N -0.198 108.786 108.800 0.307 0.000 2.422 86 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.218 86 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.218 86 G C 1.610 176.596 174.900 0.144 0.000 1.146 86 G CA 0.565 45.826 45.100 0.267 0.000 0.769 86 G HN 0.281 nan 8.290 nan 0.000 0.547 87 E N 0.040 120.338 120.200 0.162 0.000 2.107 87 E HA -0.034 4.316 4.350 -0.000 0.000 0.191 87 E C 0.548 177.169 176.600 0.035 0.000 0.982 87 E CA 0.179 56.617 56.400 0.064 0.000 0.809 87 E CB 0.120 29.857 29.700 0.061 0.000 0.756 87 E HN 0.308 nan 8.360 nan 0.000 0.459 91 R N 0.812 121.378 120.500 0.110 0.000 2.154 91 R HA -0.182 4.158 4.340 -0.000 0.000 0.236 91 R C 2.276 178.652 176.300 0.126 0.000 1.121 91 R CA 2.253 58.418 56.100 0.108 0.000 0.915 91 R CB -0.455 29.906 30.300 0.102 0.000 0.856 91 R HN 0.580 nan 8.270 nan 0.000 0.431 92 R N -0.980 119.600 120.500 0.132 0.000 2.094 92 R HA -0.226 4.114 4.340 -0.000 0.000 0.239 92 R C 2.180 178.571 176.300 0.152 0.000 1.137 92 R CA 1.955 58.131 56.100 0.128 0.000 0.943 92 R CB -0.709 29.666 30.300 0.125 0.000 0.850 92 R HN 0.424 nan 8.270 nan 0.000 0.433 93 W N 1.859 123.163 121.300 0.008 0.000 2.355 93 W HA -0.063 4.597 4.660 -0.000 0.000 0.309 93 W C 0.674 177.187 176.519 -0.010 0.000 1.206 93 W CA 0.949 58.291 57.345 -0.005 0.000 1.284 93 W CB -0.349 29.104 29.460 -0.013 0.000 1.145 93 W HN -0.088 nan 8.180 nan 0.000 0.502 97 N N 1.285 119.745 118.700 -0.401 0.000 2.457 97 N HA 0.056 4.796 4.740 -0.000 0.000 0.180 97 N C 1.613 176.978 175.510 -0.241 0.000 1.050 97 N CA 0.890 53.686 53.050 -0.424 0.000 0.906 97 N CB 0.380 38.364 38.487 -0.837 0.000 0.968 97 N HN 0.226 nan 8.380 nan 0.000 0.445 98 I N 1.013 121.472 120.570 -0.185 0.000 2.252 98 I HA -0.239 3.931 4.170 -0.000 0.000 0.245 98 I C 2.591 178.635 176.117 -0.121 0.000 1.102 98 I CA 0.852 62.079 61.300 -0.121 0.000 1.385 98 I CB -0.004 37.940 38.000 -0.094 0.000 1.064 98 I HN -0.008 nan 8.210 nan 0.000 0.414 99 R N 0.987 121.415 120.500 -0.120 0.000 2.096 99 R HA -0.124 4.216 4.340 -0.000 0.000 0.235 99 R C 1.986 178.209 176.300 -0.130 0.000 1.127 99 R CA 1.636 57.674 56.100 -0.103 0.000 0.968 99 R CB -0.967 29.284 30.300 -0.082 0.000 0.861 99 R HN 0.153 nan 8.270 nan 0.000 0.440 100 V N 1.324 121.140 119.914 -0.163 0.000 2.407 100 V HA -0.168 3.952 4.120 -0.000 0.000 0.248 100 V C 1.834 177.695 176.094 -0.390 0.000 1.055 100 V CA 2.018 64.200 62.300 -0.197 0.000 1.049 100 V CB -0.478 31.240 31.823 -0.176 0.000 0.662 100 V HN 0.372 nan 8.190 nan 0.000 0.455 101 E N -0.312 119.641 120.200 -0.411 0.000 2.516 101 E HA -0.087 4.263 4.350 -0.000 0.000 0.199 101 E C 1.894 178.300 176.600 -0.323 0.000 1.069 101 E CA 0.160 56.214 56.400 -0.577 0.000 0.876 101 E CB -0.136 29.444 29.700 -0.201 0.000 0.843 101 E HN 0.472 nan 8.360 nan 0.000 0.530 102 L N 1.934 123.033 121.223 -0.207 0.000 1.991 102 L HA -0.262 4.078 4.340 -0.000 0.000 0.221 102 L C 1.280 178.094 176.870 -0.093 0.000 1.079 102 L CA 1.870 56.645 54.840 -0.108 0.000 0.778 102 L CB -0.319 41.693 42.059 -0.079 0.000 0.893 102 L HN 0.080 nan 8.230 nan 0.000 0.437 103 N N -2.020 116.589 118.700 -0.152 0.000 2.270 103 N HA -0.001 4.739 4.740 -0.000 0.000 0.198 103 N C 1.386 176.621 175.510 -0.459 0.000 1.117 103 N CA 0.233 53.076 53.050 -0.344 0.000 0.845 103 N CB -0.185 37.958 38.487 -0.574 0.000 0.980 103 N HN 0.641 nan 8.380 nan 0.000 0.486 104 H N 0.871 119.812 119.070 -0.215 0.000 2.353 104 H HA -0.027 4.529 4.556 -0.000 0.000 0.300 104 H C 1.929 177.494 175.328 0.395 0.000 1.090 104 H CA 1.158 57.293 56.048 0.145 0.000 1.327 104 H CB 0.463 30.376 29.762 0.251 0.000 1.383 104 H HN 0.247 nan 8.280 nan 0.000 0.508 105 A N 1.205 124.255 122.820 0.384 0.000 1.902 105 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 105 A C 1.779 179.692 177.584 0.548 0.000 1.181 105 A CA 2.017 54.342 52.037 0.480 0.000 0.623 105 A CB -0.380 18.806 19.000 0.311 0.000 0.818 105 A HN 0.372 nan 8.150 nan 0.000 0.443 106 D N -1.398 119.183 120.400 0.302 0.000 2.144 106 D HA -0.138 4.502 4.640 -0.000 0.000 0.199 106 D C 1.550 178.086 176.300 0.394 0.000 0.984 106 D CA 1.295 55.447 54.000 0.253 0.000 0.834 106 D CB -0.284 40.579 40.800 0.105 0.000 0.955 106 D HN 0.538 nan 8.370 nan 0.000 0.465 107 Y N -0.334 120.216 120.300 0.416 0.000 2.200 107 Y HA -0.146 4.404 4.550 -0.000 0.000 0.290 107 Y C 2.165 178.371 175.900 0.509 0.000 1.137 107 Y CA 0.124 58.479 58.100 0.425 0.000 1.163 107 Y CB -1.016 37.720 38.460 0.461 0.000 0.988 107 Y HN 0.234 nan 8.280 nan 0.000 0.518 108 W N 0.449 122.086 121.300 0.562 0.000 2.358 108 W HA -0.176 4.484 4.660 -0.000 0.000 0.303 108 W C 1.963 178.630 176.519 0.246 0.000 1.208 108 W CA 1.947 59.494 57.345 0.337 0.000 1.274 108 W CB -0.378 29.257 29.460 0.291 0.000 1.138 108 W HN -0.129 nan 8.180 nan 0.000 0.515 109 V N 1.713 121.858 119.914 0.384 0.000 2.392 109 V HA -0.357 3.763 4.120 -0.000 0.000 0.249 109 V C 2.134 178.277 176.094 0.082 0.000 1.059 109 V CA 2.186 64.549 62.300 0.104 0.000 1.051 109 V CB -0.979 30.880 31.823 0.060 0.000 0.658 109 V HN 0.152 nan 8.190 nan 0.000 0.455 110 N N -1.199 117.609 118.700 0.180 0.000 2.216 110 N HA -0.165 4.575 4.740 -0.000 0.000 0.183 110 N C 1.442 177.031 175.510 0.132 0.000 1.017 110 N CA 1.238 54.372 53.050 0.141 0.000 0.861 110 N CB -0.394 38.203 38.487 0.183 0.000 0.986 110 N HN 0.664 nan 8.380 nan 0.000 0.428 111 W N 1.827 123.077 121.300 -0.084 0.000 2.358 111 W HA -0.093 4.567 4.660 -0.000 0.000 0.303 111 W C 2.069 178.518 176.519 -0.116 0.000 1.208 111 W CA 0.142 57.392 57.345 -0.157 0.000 1.274 111 W CB -0.944 28.370 29.460 -0.244 0.000 1.138 111 W HN -0.003 nan 8.180 nan 0.000 0.515 112 C N 0.616 119.835 119.300 -0.135 0.000 2.413 112 C HA -0.128 4.332 4.460 -0.000 0.000 0.276 112 C C 3.093 178.052 174.990 -0.052 0.000 1.248 112 C CA 1.927 60.827 59.018 -0.197 0.000 1.742 112 C CB -1.640 25.968 27.740 -0.220 0.000 2.017 112 C HN 0.425 nan 8.230 nan 0.000 0.481 113 A N 0.393 123.199 122.820 -0.023 0.000 1.940 113 A HA 0.024 4.344 4.320 -0.000 0.000 0.219 113 A C 2.312 179.896 177.584 -0.001 0.000 1.176 113 A CA 2.028 54.058 52.037 -0.011 0.000 0.631 113 A CB -0.790 18.208 19.000 -0.004 0.000 0.814 113 A HN 0.614 nan 8.150 nan 0.000 0.446 114 A N -1.997 120.824 122.820 0.001 0.000 2.121 114 A HA -0.104 4.216 4.320 -0.000 0.000 0.218 114 A C 1.626 179.150 177.584 -0.100 0.000 1.154 114 A CA 1.214 53.229 52.037 -0.037 0.000 0.679 114 A CB -0.557 18.364 19.000 -0.131 0.000 0.795 114 A HN 0.653 nan 8.150 nan 0.000 0.458 115 H N -1.014 118.096 119.070 0.067 0.000 2.528 115 H HA 0.167 4.723 4.556 -0.000 0.000 0.282 115 H C -0.664 174.658 175.328 -0.012 0.000 1.097 115 H CA 0.180 56.252 56.048 0.039 0.000 1.121 115 H CB 0.184 29.938 29.762 -0.013 0.000 1.590 115 H HN 0.453 nan 8.280 nan 0.000 0.553 116 D N 0.454 120.889 120.400 0.058 0.000 2.723 116 D HA -0.142 4.498 4.640 -0.000 0.000 0.236 116 D C -0.687 175.611 176.300 -0.003 0.000 1.138 116 D CA 0.360 54.371 54.000 0.018 0.000 0.676 116 D CB -1.210 39.601 40.800 0.018 0.000 1.069 116 D HN 0.086 nan 8.370 nan 0.000 0.430 117 V N 1.007 120.908 119.914 -0.023 0.000 2.334 117 V HA 0.437 4.557 4.120 -0.000 0.000 0.281 117 V C 1.052 177.088 176.094 -0.096 0.000 1.016 117 V CA -0.217 62.043 62.300 -0.066 0.000 0.832 117 V CB 1.493 33.260 31.823 -0.093 0.000 0.999 117 V HN 0.355 nan 8.190 nan 0.000 0.439 118 T N 2.249 116.744 114.554 -0.099 0.000 2.816 118 T HA 0.311 4.661 4.350 -0.000 0.000 0.282 118 T C 1.068 175.641 174.700 -0.211 0.000 0.993 118 T CA -0.379 61.650 62.100 -0.118 0.000 0.994 118 T CB 1.136 69.956 68.868 -0.081 0.000 1.025 118 T HN 0.334 nan 8.240 nan 0.000 0.529 119 L N 0.777 121.853 121.223 -0.244 0.000 2.141 119 L HA 0.033 4.373 4.340 -0.000 0.000 0.209 119 L C 2.720 179.274 176.870 -0.526 0.000 1.094 119 L CA 1.698 56.276 54.840 -0.437 0.000 0.763 119 L CB -1.039 40.820 42.059 -0.333 0.000 0.908 119 L HN 0.811 nan 8.230 nan 0.000 0.437 120 E N -0.513 119.546 120.200 -0.235 0.000 2.085 120 E HA -0.233 4.117 4.350 -0.000 0.000 0.194 120 E C 1.911 178.458 176.600 -0.088 0.000 0.994 120 E CA 1.300 57.651 56.400 -0.082 0.000 0.801 120 E CB -0.664 29.032 29.700 -0.005 0.000 0.743 120 E HN 0.678 nan 8.360 nan 0.000 0.453 121 D N 0.221 120.547 120.400 -0.124 0.000 2.123 121 D HA -0.094 4.546 4.640 -0.000 0.000 0.196 121 D C 2.120 178.354 176.300 -0.110 0.000 0.992 121 D CA 0.990 54.935 54.000 -0.091 0.000 0.833 121 D CB -0.256 40.490 40.800 -0.091 0.000 0.954 121 D HN 0.282 nan 8.370 nan 0.000 0.455 122 L N 0.438 121.493 121.223 -0.279 0.000 2.083 122 L HA -0.179 4.161 4.340 -0.000 0.000 0.209 122 L C 2.490 179.286 176.870 -0.123 0.000 1.083 122 L CA 0.989 55.588 54.840 -0.401 0.000 0.752 122 L CB -0.546 40.833 42.059 -1.132 0.000 0.899 122 L HN 0.123 nan 8.230 nan 0.000 0.433 123 H N -0.143 118.899 119.070 -0.046 0.000 2.363 123 H HA -0.108 4.448 4.556 -0.000 0.000 0.301 123 H C 1.881 177.250 175.328 0.069 0.000 1.074 123 H CA 1.266 57.350 56.048 0.060 0.000 1.354 123 H CB -0.282 29.503 29.762 0.038 0.000 1.397 123 H HN 0.298 nan 8.280 nan 0.000 0.516 124 D N 1.025 121.521 120.400 0.161 0.000 2.178 124 D HA -0.108 4.532 4.640 -0.000 0.000 0.201 124 D C 0.685 177.055 176.300 0.116 0.000 0.980 124 D CA 0.539 54.605 54.000 0.110 0.000 0.842 124 D CB -0.115 40.723 40.800 0.064 0.000 0.948 124 D HN 0.138 nan 8.370 nan 0.000 0.472 125 Q N -0.334 119.547 119.800 0.135 0.000 2.439 125 Q HA -0.246 4.094 4.340 -0.000 0.000 0.325 125 Q C -0.309 175.761 176.000 0.117 0.000 1.372 125 Q CA 0.346 56.261 55.803 0.187 0.000 0.909 125 Q CB -1.757 27.170 28.738 0.316 0.000 1.167 125 Q HN 0.336 nan 8.270 nan 0.000 0.418 126 R N 0.411 120.945 120.500 0.056 0.000 4.576 126 R HA 0.215 4.555 4.340 -0.000 0.000 0.185 126 R C 0.337 176.625 176.300 -0.021 0.000 1.837 126 R CA 0.026 56.135 56.100 0.014 0.000 1.520 126 R CB 0.039 30.343 30.300 0.006 0.000 1.403 126 R HN 0.269 nan 8.270 nan 0.000 0.831 127 V N -2.898 116.988 119.914 -0.047 0.000 3.141 127 V HA 0.777 4.897 4.120 -0.000 0.000 0.312 127 V C -0.058 175.931 176.094 -0.175 0.000 1.157 127 V CA -1.654 60.580 62.300 -0.112 0.000 1.041 127 V CB 1.674 33.428 31.823 -0.115 0.000 1.071 127 V HN 0.209 nan 8.190 nan 0.000 0.441 128 A N 1.430 124.132 122.820 -0.197 0.000 2.548 128 A HA 0.476 4.796 4.320 -0.000 0.000 0.247 128 A C -1.275 176.141 177.584 -0.279 0.000 1.067 128 A CA -0.457 51.460 52.037 -0.199 0.000 0.757 128 A CB -0.449 18.439 19.000 -0.187 0.000 0.996 128 A HN 0.849 nan 8.150 nan 0.000 0.504 129 P HA -0.165 nan 4.420 nan 0.000 0.218 129 P C 0.886 178.076 177.300 -0.184 0.000 1.146 129 P CA 1.394 64.355 63.100 -0.232 0.000 0.813 129 P CB 0.178 31.830 31.700 -0.080 0.000 0.778 130 E N -0.260 119.852 120.200 -0.148 0.000 2.114 130 E HA -0.195 4.155 4.350 -0.000 0.000 0.199 130 E C 1.827 178.364 176.600 -0.105 0.000 1.008 130 E CA 1.094 57.425 56.400 -0.116 0.000 0.810 130 E CB -1.256 28.370 29.700 -0.123 0.000 0.739 130 E HN 0.292 nan 8.360 nan 0.000 0.456 131 L N -0.199 120.925 121.223 -0.165 0.000 2.362 131 L HA -0.125 4.215 4.340 -0.000 0.000 0.219 131 L C 1.715 178.717 176.870 0.221 0.000 1.134 131 L CA 1.049 55.874 54.840 -0.025 0.000 0.807 131 L CB -0.440 41.467 42.059 -0.253 0.000 0.927 131 L HN 0.319 nan 8.230 nan 0.000 0.447 132 H N -0.923 118.120 119.070 -0.044 0.000 2.548 132 H HA 0.142 4.698 4.556 -0.000 0.000 0.265 132 H C 2.233 177.282 175.328 -0.466 0.000 0.969 132 H CA 0.160 56.074 56.048 -0.224 0.000 1.155 132 H CB 0.462 30.092 29.762 -0.220 0.000 1.394 132 H HN 0.344 nan 8.280 nan 0.000 0.570 133 A N 1.380 124.110 122.820 -0.150 0.000 1.908 133 A HA -0.194 4.126 4.320 -0.000 0.000 0.218 133 A C 2.195 179.663 177.584 -0.194 0.000 1.181 133 A CA 1.279 53.158 52.037 -0.264 0.000 0.627 133 A CB -0.605 18.082 19.000 -0.522 0.000 0.818 133 A HN 0.343 nan 8.150 nan 0.000 0.445 134 L N 0.826 122.032 121.223 -0.028 0.000 2.012 134 L HA -0.191 4.149 4.340 -0.000 0.000 0.210 134 L C 2.859 179.828 176.870 0.164 0.000 1.073 134 L CA 2.879 57.852 54.840 0.221 0.000 0.748 134 L CB -0.678 41.493 42.059 0.186 0.000 0.891 134 L HN 0.552 nan 8.230 nan 0.000 0.431 135 S N -1.700 114.008 115.700 0.014 0.000 2.368 135 S HA -0.253 4.217 4.470 -0.000 0.000 0.225 135 S C 2.040 176.719 174.600 0.131 0.000 1.030 135 S CA 1.271 59.501 58.200 0.051 0.000 0.999 135 S CB -0.892 62.281 63.200 -0.045 0.000 0.844 135 S HN 0.615 nan 8.310 nan 0.000 0.459 136 H N 0.020 119.188 119.070 0.164 0.000 2.357 136 H HA -0.024 4.532 4.556 -0.000 0.000 0.301 136 H C 1.920 177.404 175.328 0.259 0.000 1.082 136 H CA 1.197 57.352 56.048 0.179 0.000 1.342 136 H CB -0.999 28.834 29.762 0.119 0.000 1.389 136 H HN 0.708 nan 8.280 nan 0.000 0.511 137 W N 1.468 122.896 121.300 0.213 0.000 2.355 137 W HA -0.223 4.437 4.660 -0.000 0.000 0.309 137 W C 1.824 178.372 176.519 0.047 0.000 1.206 137 W CA 1.308 58.772 57.345 0.198 0.000 1.284 137 W CB -0.634 29.045 29.460 0.365 0.000 1.145 137 W HN 0.103 nan 8.180 nan 0.000 0.502 138 C N 0.265 119.336 119.300 -0.381 0.000 2.413 138 C HA -0.250 4.210 4.460 -0.000 0.000 0.276 138 C C 2.597 177.135 174.990 -0.754 0.000 1.248 138 C CA 1.235 59.714 59.018 -0.898 0.000 1.742 138 C CB -1.950 24.982 27.740 -1.347 0.000 2.017 138 C HN 0.642 nan 8.230 nan 0.000 0.481 139 W N 1.274 122.334 121.300 -0.401 0.000 2.332 139 W HA -0.227 4.433 4.660 -0.000 0.000 0.321 139 W C 2.542 178.978 176.519 -0.138 0.000 1.219 139 W CA 2.071 59.363 57.345 -0.088 0.000 1.277 139 W CB -0.936 28.578 29.460 0.090 0.000 1.161 139 W HN 0.461 nan 8.180 nan 0.000 0.476 140 Q N -0.553 119.306 119.800 0.098 0.000 2.061 140 Q HA -0.233 4.107 4.340 -0.000 0.000 0.204 140 Q C 2.307 178.179 176.000 -0.214 0.000 0.984 140 Q CA 2.676 58.497 55.803 0.031 0.000 0.846 140 Q CB -0.570 28.266 28.738 0.163 0.000 0.902 140 Q HN 0.117 nan 8.270 nan 0.000 0.421 141 T N -0.549 113.693 114.554 -0.520 0.000 2.777 141 T HA -0.123 4.227 4.350 -0.000 0.000 0.266 141 T C 1.848 176.288 174.700 -0.434 0.000 1.040 141 T CA 1.699 63.430 62.100 -0.615 0.000 1.141 141 T CB -0.290 67.870 68.868 -1.180 0.000 0.868 141 T HN 0.546 nan 8.240 nan 0.000 0.444 142 S N -0.233 115.185 115.700 -0.470 0.000 2.489 142 S HA 0.047 4.517 4.470 -0.000 0.000 0.228 142 S C 2.254 176.645 174.600 -0.348 0.000 0.995 142 S CA 1.116 59.093 58.200 -0.373 0.000 0.934 142 S CB -0.274 62.713 63.200 -0.355 0.000 0.771 142 S HN 0.403 nan 8.310 nan 0.000 0.522 143 S N 1.835 117.306 115.700 -0.381 0.000 2.356 143 S HA 0.037 4.507 4.470 -0.000 0.000 0.219 143 S C 2.137 176.638 174.600 -0.164 0.000 1.036 143 S CA 1.162 59.180 58.200 -0.303 0.000 0.965 143 S CB -0.189 62.848 63.200 -0.272 0.000 0.864 143 S HN 0.853 nan 8.310 nan 0.000 0.471 144 S N -0.150 115.472 115.700 -0.129 0.000 2.559 144 S HA 0.247 4.717 4.470 -0.000 0.000 0.226 144 S C -0.035 174.523 174.600 -0.070 0.000 1.030 144 S CA -0.466 57.691 58.200 -0.071 0.000 0.956 144 S CB 0.116 63.303 63.200 -0.022 0.000 0.900 144 S HN 0.135 nan 8.310 nan 0.000 0.510 145 D N 3.189 123.526 120.400 -0.104 0.000 2.387 145 D HA 0.364 5.004 4.640 -0.000 0.000 0.251 145 D C 0.310 176.557 176.300 -0.087 0.000 1.141 145 D CA 0.106 54.057 54.000 -0.081 0.000 0.987 145 D CB 1.569 42.316 40.800 -0.089 0.000 1.116 145 D HN 0.439 nan 8.370 nan 0.000 0.491 146 S N 0.174 115.831 115.700 -0.073 0.000 2.573 146 S HA -0.046 4.424 4.470 -0.000 0.000 0.277 146 S C 1.327 175.873 174.600 -0.090 0.000 1.346 146 S CA -0.661 57.492 58.200 -0.079 0.000 1.034 146 S CB 0.720 63.872 63.200 -0.080 0.000 0.879 146 S HN 0.456 nan 8.310 nan 0.000 0.528 147 L N 2.503 123.674 121.223 -0.088 0.000 2.043 147 L HA -0.087 4.253 4.340 -0.000 0.000 0.212 147 L C 2.565 179.384 176.870 -0.085 0.000 1.075 147 L CA 2.571 57.361 54.840 -0.084 0.000 0.752 147 L CB -1.457 40.559 42.059 -0.070 0.000 0.891 147 L HN 0.953 nan 8.230 nan 0.000 0.432 148 A N -1.200 121.566 122.820 -0.090 0.000 1.877 148 A HA -0.156 4.164 4.320 -0.000 0.000 0.216 148 A C 2.251 179.790 177.584 -0.075 0.000 1.186 148 A CA 2.162 54.148 52.037 -0.085 0.000 0.620 148 A CB -1.181 17.763 19.000 -0.094 0.000 0.822 148 A HN 0.319 nan 8.150 nan 0.000 0.443 149 V N 0.165 120.036 119.914 -0.071 0.000 2.295 149 V HA -0.088 4.032 4.120 -0.000 0.000 0.246 149 V C 2.072 178.130 176.094 -0.060 0.000 1.049 149 V CA 1.049 63.322 62.300 -0.046 0.000 1.024 149 V CB -1.585 30.220 31.823 -0.030 0.000 0.648 149 V HN 0.681 nan 8.190 nan 0.000 0.447 153 A N 0.360 123.215 122.820 0.058 0.000 2.021 153 A HA 0.271 4.591 4.320 -0.000 0.000 0.216 153 A C 2.119 179.734 177.584 0.051 0.000 1.163 153 A CA 2.597 54.684 52.037 0.085 0.000 0.676 153 A CB -0.626 18.400 19.000 0.043 0.000 0.818 153 A HN 1.057 nan 8.150 nan 0.000 0.453 154 T N -2.561 112.006 114.554 0.022 0.000 3.480 154 T HA 0.027 4.377 4.350 -0.000 0.000 0.229 154 T C 1.541 176.429 174.700 0.313 0.000 0.944 154 T CA 0.872 63.023 62.100 0.085 0.000 1.388 154 T CB -0.745 68.038 68.868 -0.142 0.000 1.180 154 T HN 0.320 nan 8.240 nan 0.000 0.414 155 N N 0.615 119.509 118.700 0.323 0.000 2.149 155 N HA -0.029 4.711 4.740 -0.000 0.000 0.188 155 N C 1.587 177.360 175.510 0.438 0.000 1.019 155 N CA 1.498 54.886 53.050 0.563 0.000 0.857 155 N CB -0.306 38.482 38.487 0.502 0.000 0.997 155 N HN 0.489 nan 8.380 nan 0.000 0.426 156 Y N 0.771 121.155 120.300 0.140 0.000 2.190 156 Y HA 0.221 4.770 4.550 -0.000 0.000 0.290 156 Y C 2.236 178.171 175.900 0.058 0.000 1.115 156 Y CA 1.157 59.279 58.100 0.037 0.000 1.107 156 Y CB -0.620 37.789 38.460 -0.084 0.000 1.033 156 Y HN -0.001 nan 8.280 nan 0.000 0.502 157 A N 0.708 123.483 122.820 -0.074 0.000 1.872 157 A HA -0.072 4.248 4.320 -0.000 0.000 0.214 157 A C 2.074 179.696 177.584 0.063 0.000 1.187 157 A CA 1.819 53.739 52.037 -0.194 0.000 0.614 157 A CB -0.916 17.856 19.000 -0.380 0.000 0.826 157 A HN 0.482 nan 8.150 nan 0.000 0.442 158 I N 0.031 120.692 120.570 0.153 0.000 2.133 158 I HA -0.129 4.041 4.170 -0.000 0.000 0.238 158 I C 2.382 178.578 176.117 0.131 0.000 1.074 158 I CA 1.214 62.649 61.300 0.225 0.000 1.342 158 I CB -1.646 36.550 38.000 0.327 0.000 1.053 158 I HN 0.300 nan 8.210 nan 0.000 0.404 159 E N 0.940 121.199 120.200 0.099 0.000 2.153 159 E HA -0.135 4.215 4.350 -0.000 0.000 0.194 159 E C 2.251 178.804 176.600 -0.079 0.000 0.988 159 E CA 1.234 57.596 56.400 -0.064 0.000 0.811 159 E CB -0.383 29.218 29.700 -0.165 0.000 0.746 159 E HN 0.545 nan 8.360 nan 0.000 0.466 160 G N 1.104 109.853 108.800 -0.085 0.000 2.433 160 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.216 160 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.216 160 G C 1.745 176.586 174.900 -0.099 0.000 1.186 160 G CA 1.362 46.356 45.100 -0.175 0.000 0.779 160 G HN 0.397 nan 8.290 nan 0.000 0.543 161 A N 0.195 123.031 122.820 0.027 0.000 1.902 161 A HA -0.007 4.313 4.320 -0.000 0.000 0.217 161 A C 2.527 180.110 177.584 -0.001 0.000 1.181 161 A CA 2.468 54.564 52.037 0.099 0.000 0.623 161 A CB -1.009 18.166 19.000 0.293 0.000 0.818 161 A HN 0.303 nan 8.150 nan 0.000 0.443 162 T N -0.110 114.381 114.554 -0.106 0.000 2.720 162 T HA -0.096 4.254 4.350 -0.000 0.000 0.268 162 T C 1.955 176.172 174.700 -0.804 0.000 1.037 162 T CA 1.590 63.342 62.100 -0.581 0.000 1.144 162 T CB -0.684 68.052 68.868 -0.220 0.000 0.864 162 T HN 0.600 nan 8.240 nan 0.000 0.444 163 G N 0.953 109.519 108.800 -0.391 0.000 2.422 163 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.218 163 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.218 163 G C 1.490 176.229 174.900 -0.269 0.000 1.146 163 G CA 0.648 45.570 45.100 -0.297 0.000 0.769 163 G HN 0.503 nan 8.290 nan 0.000 0.547 164 E N -0.240 119.836 120.200 -0.206 0.000 2.072 164 E HA -0.072 4.278 4.350 -0.000 0.000 0.190 164 E C 2.320 178.876 176.600 -0.073 0.000 0.982 164 E CA 1.097 57.439 56.400 -0.097 0.000 0.803 164 E CB -0.264 29.418 29.700 -0.030 0.000 0.755 164 E HN 0.847 nan 8.360 nan 0.000 0.453 165 W N 0.972 122.179 121.300 -0.154 0.000 2.476 165 W HA -0.034 4.626 4.660 -0.000 0.000 0.281 165 W C 1.916 178.259 176.519 -0.293 0.000 1.230 165 W CA 1.035 58.173 57.345 -0.346 0.000 1.287 165 W CB -0.645 28.308 29.460 -0.845 0.000 1.108 165 W HN -0.008 nan 8.180 nan 0.000 0.567 166 S N 1.682 117.032 115.700 -0.583 0.000 2.402 166 S HA -0.014 4.456 4.470 -0.000 0.000 0.229 166 S C 2.153 176.681 174.600 -0.120 0.000 1.021 166 S CA 1.199 59.167 58.200 -0.386 0.000 0.974 166 S CB -0.820 62.000 63.200 -0.633 0.000 0.800 166 S HN 0.287 nan 8.310 nan 0.000 0.484 167 A N 1.733 124.479 122.820 -0.123 0.000 1.898 167 A HA 0.097 4.417 4.320 -0.000 0.000 0.216 167 A C 2.394 179.991 177.584 0.022 0.000 1.181 167 A CA 1.486 53.497 52.037 -0.044 0.000 0.620 167 A CB -1.110 17.864 19.000 -0.044 0.000 0.819 167 A HN 0.415 nan 8.150 nan 0.000 0.442 168 V N -0.271 119.675 119.914 0.053 0.000 2.287 168 V HA -0.253 3.867 4.120 -0.000 0.000 0.248 168 V C 2.568 178.737 176.094 0.125 0.000 1.053 168 V CA 2.110 64.471 62.300 0.101 0.000 1.027 168 V CB -0.848 31.062 31.823 0.144 0.000 0.646 168 V HN 0.367 nan 8.190 nan 0.000 0.447 169 V N -1.143 118.867 119.914 0.160 0.000 2.407 169 V HA -0.274 3.846 4.120 -0.000 0.000 0.248 169 V C 2.241 178.431 176.094 0.158 0.000 1.055 169 V CA 2.223 64.625 62.300 0.169 0.000 1.049 169 V CB -0.613 31.360 31.823 0.250 0.000 0.662 169 V HN 0.677 nan 8.190 nan 0.000 0.455 170 C N 0.141 119.516 119.300 0.125 0.000 2.696 170 C HA 0.051 4.511 4.460 -0.000 0.000 0.264 170 C C 2.994 178.035 174.990 0.086 0.000 1.288 170 C CA 0.346 59.432 59.018 0.113 0.000 1.717 170 C CB -1.005 26.770 27.740 0.057 0.000 1.893 170 C HN 0.750 nan 8.230 nan 0.000 0.577 171 S N 1.622 117.368 115.700 0.076 0.000 2.419 171 S HA -0.192 4.278 4.470 -0.000 0.000 0.235 171 S C 1.571 176.208 174.600 0.061 0.000 1.019 171 S CA 2.265 60.501 58.200 0.060 0.000 0.982 171 S CB -0.799 62.437 63.200 0.060 0.000 0.789 171 S HN 0.752 nan 8.310 nan 0.000 0.490 172 T N -4.047 110.554 114.554 0.078 0.000 3.000 172 T HA 0.547 4.897 4.350 -0.000 0.000 0.248 172 T C 1.760 176.501 174.700 0.069 0.000 1.034 172 T CA 0.761 62.902 62.100 0.068 0.000 1.060 172 T CB -0.153 68.758 68.868 0.072 0.000 0.983 172 T HN 1.200 nan 8.240 nan 0.000 0.482 173 G N 0.703 109.557 108.800 0.089 0.000 2.199 173 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.254 173 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.254 173 G C 0.988 175.941 174.900 0.088 0.000 0.982 173 G CA 0.357 45.506 45.100 0.083 0.000 0.632 173 G HN 0.551 nan 8.290 nan 0.000 0.529 174 V N 0.052 120.026 119.914 0.100 0.000 2.295 174 V HA -0.187 3.933 4.120 -0.000 0.000 0.246 174 V C 2.139 178.303 176.094 0.116 0.000 1.049 174 V CA 2.536 64.889 62.300 0.088 0.000 1.024 174 V CB -0.813 31.061 31.823 0.085 0.000 0.648 174 V HN 0.524 nan 8.190 nan 0.000 0.447 175 Y N 1.526 121.855 120.300 0.049 0.000 2.128 175 Y HA -0.244 4.306 4.550 -0.000 0.000 0.284 175 Y C 2.412 178.365 175.900 0.089 0.000 1.154 175 Y CA 1.414 59.551 58.100 0.062 0.000 1.149 175 Y CB -0.761 37.795 38.460 0.161 0.000 0.976 175 Y HN 0.149 nan 8.280 nan 0.000 0.505 176 A N 0.000 122.878 122.820 0.096 0.000 1.902 176 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 176 A C 2.097 179.715 177.584 0.058 0.000 1.181 176 A CA 1.768 53.871 52.037 0.110 0.000 0.623 176 A CB -0.760 18.299 19.000 0.098 0.000 0.818 176 A HN 0.598 nan 8.150 nan 0.000 0.443 177 E N -0.313 119.890 120.200 0.005 0.000 2.265 177 E HA -0.096 4.253 4.350 -0.000 0.000 0.196 177 E C 2.061 178.610 176.600 -0.085 0.000 0.996 177 E CA 0.749 57.139 56.400 -0.018 0.000 0.832 177 E CB -0.233 29.464 29.700 -0.005 0.000 0.756 177 E HN 0.645 nan 8.360 nan 0.000 0.491 178 A N 0.487 123.179 122.820 -0.214 0.000 2.067 178 A HA -0.058 4.262 4.320 -0.000 0.000 0.219 178 A C 0.488 177.802 177.584 -0.450 0.000 1.158 178 A CA 0.644 52.468 52.037 -0.356 0.000 0.661 178 A CB -0.183 18.523 19.000 -0.490 0.000 0.801 178 A HN 0.056 nan 8.150 nan 0.000 0.452 179 F N -0.507 119.350 119.950 -0.155 0.000 2.377 179 F HA 0.568 5.095 4.527 -0.000 0.000 0.328 179 F C 0.929 176.671 175.800 -0.097 0.000 1.094 179 F CA -0.908 57.003 58.000 -0.148 0.000 1.093 179 F CB 0.851 39.741 39.000 -0.184 0.000 1.214 179 F HN 0.109 nan 8.300 nan 0.000 0.518 180 A N 1.738 124.635 122.820 0.128 0.000 2.520 180 A HA 0.074 4.394 4.320 -0.000 0.000 0.245 180 A C 1.548 179.158 177.584 0.044 0.000 1.072 180 A CA -0.223 51.846 52.037 0.054 0.000 0.761 180 A CB -0.087 18.934 19.000 0.036 0.000 1.004 180 A HN 0.980 nan 8.150 nan 0.000 0.499 181 E N 1.378 121.591 120.200 0.022 0.000 2.086 181 E HA -0.284 4.066 4.350 -0.000 0.000 0.200 181 E C 2.000 178.601 176.600 0.001 0.000 1.012 181 E CA 2.241 58.647 56.400 0.011 0.000 0.812 181 E CB 0.031 29.734 29.700 0.005 0.000 0.743 181 E HN 0.909 nan 8.360 nan 0.000 0.453 182 E N -0.812 119.389 120.200 0.001 0.000 2.085 182 E HA -0.195 4.155 4.350 -0.000 0.000 0.194 182 E C 2.071 178.663 176.600 -0.014 0.000 0.994 182 E CA 1.760 58.157 56.400 -0.005 0.000 0.801 182 E CB -1.527 28.172 29.700 -0.001 0.000 0.743 182 E HN 0.634 nan 8.360 nan 0.000 0.453 183 T N -3.190 111.354 114.554 -0.016 0.000 3.054 183 T HA 0.279 4.629 4.350 -0.000 0.000 0.255 183 T C 1.779 176.428 174.700 -0.086 0.000 1.035 183 T CA 0.071 62.147 62.100 -0.040 0.000 0.941 183 T CB 0.060 68.909 68.868 -0.031 0.000 1.026 183 T HN 0.187 nan 8.240 nan 0.000 0.533 184 R N 1.549 122.011 120.500 -0.063 0.000 2.094 184 R HA -0.095 4.245 4.340 -0.000 0.000 0.239 184 R C 2.207 178.415 176.300 -0.154 0.000 1.137 184 R CA 1.528 57.571 56.100 -0.094 0.000 0.943 184 R CB -0.104 30.186 30.300 -0.017 0.000 0.850 184 R HN 0.260 nan 8.270 nan 0.000 0.433 185 K N 0.509 120.845 120.400 -0.108 0.000 2.063 185 K HA -0.184 4.136 4.320 -0.000 0.000 0.208 185 K C 2.052 178.562 176.600 -0.151 0.000 1.048 185 K CA 1.080 57.296 56.287 -0.118 0.000 0.928 185 K CB -0.260 32.191 32.500 -0.083 0.000 0.713 185 K HN 0.186 nan 8.250 nan 0.000 0.442 186 K N 1.078 121.404 120.400 -0.123 0.000 2.057 186 K HA -0.041 4.279 4.320 -0.000 0.000 0.207 186 K C 0.901 177.423 176.600 -0.129 0.000 1.049 186 K CA 0.671 56.900 56.287 -0.097 0.000 0.931 186 K CB 0.102 32.573 32.500 -0.048 0.000 0.714 186 K HN 0.019 nan 8.250 nan 0.000 0.440 190 W N 2.146 123.285 121.300 -0.268 0.000 2.355 190 W HA -0.022 4.638 4.660 -0.000 0.000 0.309 190 W C 1.325 177.775 176.519 -0.115 0.000 1.206 190 W CA 2.245 59.565 57.345 -0.041 0.000 1.284 190 W CB -0.055 29.527 29.460 0.204 0.000 1.145 190 W HN 0.145 nan 8.180 nan 0.000 0.502 191 L N 0.939 122.141 121.223 -0.035 0.000 2.046 191 L HA -0.125 4.215 4.340 -0.000 0.000 0.208 191 L C 2.348 179.099 176.870 -0.197 0.000 1.077 191 L CA 1.441 56.204 54.840 -0.128 0.000 0.747 191 L CB -1.804 40.123 42.059 -0.220 0.000 0.896 191 L HN -0.090 nan 8.230 nan 0.000 0.432 195 A N 0.865 123.548 122.820 -0.228 0.000 1.855 195 A HA 0.037 4.357 4.320 -0.000 0.000 0.213 195 A C 2.258 179.767 177.584 -0.124 0.000 1.195 195 A CA 2.202 54.140 52.037 -0.166 0.000 0.610 195 A CB -0.891 18.035 19.000 -0.124 0.000 0.837 195 A HN 0.398 nan 8.150 nan 0.000 0.444 196 Q N -1.765 117.960 119.800 -0.126 0.000 2.331 196 Q HA 0.233 4.573 4.340 -0.000 0.000 0.203 196 Q C 1.339 177.286 176.000 -0.089 0.000 0.944 196 Q CA 0.963 56.711 55.803 -0.092 0.000 0.892 196 Q CB -1.579 27.107 28.738 -0.087 0.000 0.983 196 Q HN 1.130 nan 8.270 nan 0.000 0.482 200 A N -0.025 122.966 122.820 0.284 0.000 1.970 200 A HA -0.107 4.213 4.320 -0.000 0.000 0.216 200 A C 1.868 179.708 177.584 0.427 0.000 1.170 200 A CA 1.582 53.842 52.037 0.372 0.000 0.645 200 A CB -0.716 18.437 19.000 0.255 0.000 0.816 200 A HN 0.347 nan 8.150 nan 0.000 0.447 201 H N 1.069 120.303 119.070 0.274 0.000 2.292 201 H HA -0.147 4.409 4.556 -0.000 0.000 0.292 201 H C -0.673 174.838 175.328 0.305 0.000 1.100 201 H CA 2.854 59.113 56.048 0.351 0.000 1.238 201 H CB -0.448 29.470 29.762 0.261 0.000 1.355 201 H HN 0.383 nan 8.280 nan 0.000 0.484 202 P HA -0.160 nan 4.420 nan 0.000 0.221 202 P C 0.873 178.185 177.300 0.020 0.000 1.150 202 P CA 1.514 64.677 63.100 0.106 0.000 0.800 202 P CB -0.357 31.208 31.700 -0.225 0.000 0.787 203 W N 1.347 122.738 121.300 0.152 0.000 2.381 203 W HA -0.052 4.608 4.660 -0.000 0.000 0.301 203 W C 2.539 179.077 176.519 0.031 0.000 1.205 203 W CA 0.778 58.175 57.345 0.086 0.000 1.285 203 W CB -0.804 28.738 29.460 0.137 0.000 1.133 203 W HN 0.016 nan 8.180 nan 0.000 0.521 204 E N 0.252 120.592 120.200 0.234 0.000 2.058 204 E HA -0.232 4.118 4.350 -0.000 0.000 0.194 204 E C 2.333 178.707 176.600 -0.376 0.000 0.997 204 E CA 1.367 57.763 56.400 -0.006 0.000 0.801 204 E CB -0.615 29.152 29.700 0.111 0.000 0.746 204 E HN 0.263 nan 8.360 nan 0.000 0.450 205 A N 1.544 124.078 122.820 -0.477 0.000 1.883 205 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 205 A C 2.219 179.634 177.584 -0.283 0.000 1.186 205 A CA 1.258 52.969 52.037 -0.543 0.000 0.624 205 A CB -0.609 18.234 19.000 -0.262 0.000 0.822 205 A HN 0.226 nan 8.150 nan 0.000 0.444 206 L N 0.077 121.183 121.223 -0.196 0.000 2.046 206 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 206 L C 2.256 178.980 176.870 -0.243 0.000 1.077 206 L CA 2.666 57.277 54.840 -0.382 0.000 0.747 206 L CB -0.647 41.061 42.059 -0.586 0.000 0.896 206 L HN 0.613 nan 8.230 nan 0.000 0.432 207 E N -0.401 119.800 120.200 0.002 0.000 2.051 207 E HA -0.246 4.104 4.350 -0.000 0.000 0.192 207 E C 2.207 178.900 176.600 0.155 0.000 0.991 207 E CA 1.852 58.438 56.400 0.310 0.000 0.799 207 E CB -0.206 29.708 29.700 0.357 0.000 0.748 207 E HN 0.642 nan 8.360 nan 0.000 0.449 208 I N 0.699 121.236 120.570 -0.054 0.000 2.226 208 I HA -0.276 3.894 4.170 -0.000 0.000 0.245 208 I C 2.363 178.465 176.117 -0.025 0.000 1.100 208 I CA 0.921 62.176 61.300 -0.076 0.000 1.374 208 I CB -0.200 37.653 38.000 -0.244 0.000 1.057 208 I HN 0.164 nan 8.210 nan 0.000 0.413 209 I N 0.083 120.606 120.570 -0.078 0.000 2.163 209 I HA -0.347 3.823 4.170 -0.000 0.000 0.243 209 I C 2.534 178.691 176.117 0.068 0.000 1.085 209 I CA 1.335 62.609 61.300 -0.043 0.000 1.347 209 I CB -0.452 37.483 38.000 -0.109 0.000 1.044 209 I HN 0.367 nan 8.210 nan 0.000 0.408 210 C N -0.006 119.334 119.300 0.066 0.000 2.435 210 C HA -0.109 4.351 4.460 -0.000 0.000 0.279 210 C C 2.960 178.093 174.990 0.239 0.000 1.321 210 C CA 1.273 60.346 59.018 0.091 0.000 1.752 210 C CB -1.200 26.279 27.740 -0.435 0.000 1.959 210 C HN 0.515 nan 8.230 nan 0.000 0.500 211 T N 1.618 116.384 114.554 0.353 0.000 2.821 211 T HA -0.070 4.280 4.350 -0.000 0.000 0.267 211 T C 1.728 176.626 174.700 0.330 0.000 1.046 211 T CA 1.110 63.455 62.100 0.408 0.000 1.139 211 T CB -0.245 68.809 68.868 0.310 0.000 0.871 211 T HN 0.452 nan 8.240 nan 0.000 0.454 212 L N 1.257 122.583 121.223 0.170 0.000 2.005 212 L HA -0.056 4.284 4.340 -0.000 0.000 0.207 212 L C 2.760 179.584 176.870 -0.076 0.000 1.072 212 L CA 1.143 55.968 54.840 -0.026 0.000 0.744 212 L CB -0.599 41.401 42.059 -0.097 0.000 0.895 212 L HN 0.250 nan 8.230 nan 0.000 0.433 213 V N -2.786 117.118 119.914 -0.016 0.000 3.129 213 V HA 0.388 4.508 4.120 -0.000 0.000 0.259 213 V C 1.105 177.180 176.094 -0.032 0.000 1.116 213 V CA 0.296 62.537 62.300 -0.099 0.000 1.127 213 V CB -1.021 30.650 31.823 -0.253 0.000 0.742 213 V HN 0.526 nan 8.190 nan 0.000 0.474 214 G N 1.065 109.948 108.800 0.139 0.000 2.741 214 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.222 214 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.222 214 G C 0.210 175.277 174.900 0.280 0.000 1.364 214 G CA 0.280 45.509 45.100 0.215 0.000 0.866 214 G HN 0.349 nan 8.290 nan 0.000 0.555 215 N N 0.202 119.069 118.700 0.279 0.000 2.354 215 N HA -0.016 4.724 4.740 -0.000 0.000 0.179 215 N C 1.007 176.659 175.510 0.237 0.000 1.021 215 N CA 1.191 54.439 53.050 0.329 0.000 0.887 215 N CB 0.100 38.742 38.487 0.258 0.000 0.974 215 N HN 0.507 nan 8.380 nan 0.000 0.437 216 K N 1.231 121.671 120.400 0.066 0.000 3.022 216 K HA 0.260 4.580 4.320 -0.000 0.000 0.178 216 K C -2.452 174.057 176.600 -0.151 0.000 1.089 216 K CA -1.141 55.135 56.287 -0.018 0.000 0.916 216 K CB 1.490 34.000 32.500 0.017 0.000 1.159 216 K HN 0.096 nan 8.250 nan 0.000 0.592 217 P HA 0.045 nan 4.420 nan 0.000 0.276 217 P C -0.079 177.044 177.300 -0.296 0.000 1.244 217 P CA -0.369 62.488 63.100 -0.405 0.000 0.801 217 P CB 1.137 32.387 31.700 -0.751 0.000 1.006 218 S N 1.098 116.670 115.700 -0.215 0.000 2.573 218 S HA 0.046 4.516 4.470 -0.000 0.000 0.277 218 S C 1.539 176.049 174.600 -0.151 0.000 1.346 218 S CA -0.479 57.634 58.200 -0.146 0.000 1.034 218 S CB -0.088 63.045 63.200 -0.111 0.000 0.879 218 S HN 0.385 nan 8.310 nan 0.000 0.528 219 L N 0.885 122.049 121.223 -0.097 0.000 2.131 219 L HA -0.138 4.202 4.340 -0.000 0.000 0.210 219 L C 3.080 179.905 176.870 -0.074 0.000 1.092 219 L CA 1.490 56.285 54.840 -0.074 0.000 0.759 219 L CB -0.585 41.449 42.059 -0.041 0.000 0.903 219 L HN 0.845 nan 8.230 nan 0.000 0.435 220 Q N 0.324 120.080 119.800 -0.073 0.000 2.050 220 Q HA -0.246 4.094 4.340 -0.000 0.000 0.202 220 Q C 2.301 178.251 176.000 -0.083 0.000 0.980 220 Q CA 1.694 57.459 55.803 -0.064 0.000 0.840 220 Q CB -0.096 28.609 28.738 -0.055 0.000 0.898 220 Q HN 0.401 nan 8.270 nan 0.000 0.424 221 L N 1.141 122.291 121.223 -0.122 0.000 2.056 221 L HA -0.180 4.160 4.340 -0.000 0.000 0.207 221 L C 2.222 178.986 176.870 -0.177 0.000 1.078 221 L CA 1.776 56.522 54.840 -0.156 0.000 0.749 221 L CB -0.546 41.387 42.059 -0.210 0.000 0.901 221 L HN 0.222 nan 8.230 nan 0.000 0.433 222 Q N -0.641 119.040 119.800 -0.200 0.000 2.084 222 Q HA -0.191 4.149 4.340 -0.000 0.000 0.202 222 Q C 2.252 178.223 176.000 -0.048 0.000 0.978 222 Q CA 1.785 57.499 55.803 -0.148 0.000 0.844 222 Q CB -0.360 28.316 28.738 -0.104 0.000 0.898 222 Q HN 0.703 nan 8.270 nan 0.000 0.426 223 A N 1.271 124.064 122.820 -0.045 0.000 1.933 223 A HA -0.232 4.088 4.320 -0.000 0.000 0.218 223 A C 1.809 179.379 177.584 -0.022 0.000 1.175 223 A CA 1.548 53.571 52.037 -0.023 0.000 0.628 223 A CB -0.397 18.588 19.000 -0.025 0.000 0.814 223 A HN 0.376 nan 8.150 nan 0.000 0.444 224 E N 0.020 120.201 120.200 -0.033 0.000 2.077 224 E HA -0.154 4.196 4.350 -0.000 0.000 0.193 224 E C 1.942 178.542 176.600 0.000 0.000 0.989 224 E CA 1.168 57.559 56.400 -0.014 0.000 0.800 224 E CB -0.370 29.318 29.700 -0.020 0.000 0.746 224 E HN 0.608 nan 8.360 nan 0.000 0.452 225 L N 0.758 121.970 121.223 -0.019 0.000 2.012 225 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 225 L C 2.840 179.722 176.870 0.019 0.000 1.073 225 L CA 1.407 56.248 54.840 0.001 0.000 0.748 225 L CB -0.385 41.675 42.059 0.002 0.000 0.891 225 L HN 0.090 nan 8.230 nan 0.000 0.431 226 R N -0.071 120.442 120.500 0.022 0.000 2.073 226 R HA -0.199 4.141 4.340 -0.000 0.000 0.234 226 R C 2.303 178.600 176.300 -0.005 0.000 1.134 226 R CA 1.653 57.767 56.100 0.023 0.000 0.952 226 R CB -0.157 30.161 30.300 0.030 0.000 0.850 226 R HN 0.421 nan 8.270 nan 0.000 0.433 227 Q N -0.367 119.420 119.800 -0.022 0.000 2.084 227 Q HA -0.124 4.216 4.340 -0.000 0.000 0.202 227 Q C 2.159 178.101 176.000 -0.096 0.000 0.978 227 Q CA 1.557 57.319 55.803 -0.068 0.000 0.844 227 Q CB -0.085 28.613 28.738 -0.066 0.000 0.898 227 Q HN 0.476 nan 8.270 nan 0.000 0.426 228 A N 0.328 123.159 122.820 0.017 0.000 1.873 228 A HA -0.130 4.190 4.320 -0.000 0.000 0.215 228 A C 2.330 179.981 177.584 0.112 0.000 1.186 228 A CA 1.295 53.446 52.037 0.190 0.000 0.616 228 A CB -0.674 18.493 19.000 0.278 0.000 0.823 228 A HN 0.202 nan 8.150 nan 0.000 0.442 229 V N -0.166 119.748 119.914 -0.001 0.000 2.295 229 V HA -0.226 3.894 4.120 -0.000 0.000 0.246 229 V C 2.760 178.668 176.094 -0.311 0.000 1.049 229 V CA 2.494 64.703 62.300 -0.152 0.000 1.024 229 V CB -1.306 30.482 31.823 -0.059 0.000 0.648 229 V HN 0.611 nan 8.190 nan 0.000 0.447 230 T N -0.561 113.910 114.554 -0.137 0.000 2.746 230 T HA -0.248 4.102 4.350 -0.000 0.000 0.267 230 T C 1.956 176.547 174.700 -0.182 0.000 1.039 230 T CA 1.776 63.837 62.100 -0.066 0.000 1.142 230 T CB -0.218 68.628 68.868 -0.038 0.000 0.866 230 T HN 0.409 nan 8.240 nan 0.000 0.444 231 K N 0.823 121.000 120.400 -0.371 0.000 2.063 231 K HA -0.117 4.203 4.320 -0.000 0.000 0.208 231 K C 2.599 178.802 176.600 -0.662 0.000 1.048 231 K CA 1.471 57.301 56.287 -0.761 0.000 0.928 231 K CB -0.157 31.589 32.500 -1.257 0.000 0.713 231 K HN 0.179 nan 8.250 nan 0.000 0.442 232 S N -0.030 115.527 115.700 -0.238 0.000 2.356 232 S HA -0.147 4.323 4.470 -0.000 0.000 0.223 232 S C 1.781 176.465 174.600 0.140 0.000 1.032 232 S CA 1.309 59.564 58.200 0.092 0.000 1.005 232 S CB -0.413 62.884 63.200 0.161 0.000 0.867 232 S HN 0.303 nan 8.310 nan 0.000 0.449 233 Y N 2.043 122.387 120.300 0.075 0.000 2.181 233 Y HA -0.088 4.462 4.550 -0.000 0.000 0.288 233 Y C 2.349 178.318 175.900 0.116 0.000 1.146 233 Y CA 0.397 58.558 58.100 0.101 0.000 1.164 233 Y CB -1.108 37.392 38.460 0.067 0.000 0.982 233 Y HN 0.186 nan 8.280 nan 0.000 0.515 234 D N -1.341 119.163 120.400 0.173 0.000 2.117 234 D HA -0.155 4.485 4.640 -0.000 0.000 0.197 234 D C 0.703 177.173 176.300 0.283 0.000 0.987 234 D CA 1.021 55.111 54.000 0.151 0.000 0.829 234 D CB -0.494 40.284 40.800 -0.038 0.000 0.961 234 D HN 0.082 nan 8.370 nan 0.000 0.460 238 L N 0.370 121.660 121.223 0.111 0.000 2.083 238 L HA -0.142 4.198 4.340 -0.000 0.000 0.209 238 L C 2.152 179.004 176.870 -0.029 0.000 1.083 238 L CA 2.112 56.955 54.840 0.005 0.000 0.752 238 L CB -0.611 41.543 42.059 0.158 0.000 0.899 238 L HN 0.378 nan 8.230 nan 0.000 0.433 239 F N 0.683 120.582 119.950 -0.085 0.000 2.095 239 F HA -0.241 4.286 4.527 -0.000 0.000 0.298 239 F C 2.152 177.833 175.800 -0.199 0.000 1.104 239 F CA 1.619 59.549 58.000 -0.116 0.000 1.232 239 F CB -0.176 38.782 39.000 -0.069 0.000 0.987 239 F HN -0.129 nan 8.300 nan 0.000 0.475 240 L N -0.089 121.123 121.223 -0.019 0.000 2.056 240 L HA -0.173 4.167 4.340 -0.000 0.000 0.207 240 L C 2.547 179.169 176.870 -0.414 0.000 1.078 240 L CA 1.220 55.839 54.840 -0.368 0.000 0.749 240 L CB -0.792 40.722 42.059 -0.907 0.000 0.901 240 L HN 0.080 nan 8.230 nan 0.000 0.433 241 E N -0.018 119.949 120.200 -0.389 0.000 2.110 241 E HA -0.228 4.122 4.350 -0.000 0.000 0.193 241 E C 2.255 178.736 176.600 -0.198 0.000 0.988 241 E CA 0.931 57.176 56.400 -0.258 0.000 0.804 241 E CB -0.112 29.362 29.700 -0.377 0.000 0.745 241 E HN 0.206 nan 8.360 nan 0.000 0.458 242 R N 0.729 121.089 120.500 -0.234 0.000 2.066 242 R HA -0.040 4.300 4.340 -0.000 0.000 0.232 242 R C 2.408 178.559 176.300 -0.248 0.000 1.131 242 R CA 1.329 57.291 56.100 -0.229 0.000 0.955 242 R CB -1.097 29.045 30.300 -0.264 0.000 0.851 242 R HN 0.160 nan 8.270 nan 0.000 0.432 243 C N -0.176 118.932 119.300 -0.320 0.000 2.413 243 C HA -0.048 4.412 4.460 -0.000 0.000 0.276 243 C C 2.613 177.501 174.990 -0.171 0.000 1.236 243 C CA 0.923 59.778 59.018 -0.272 0.000 1.735 243 C CB -0.938 26.638 27.740 -0.273 0.000 2.031 243 C HN 0.564 nan 8.230 nan 0.000 0.474 244 I N 0.473 120.960 120.570 -0.138 0.000 2.676 244 I HA -0.171 3.999 4.170 -0.000 0.000 0.259 244 I C 2.870 178.940 176.117 -0.078 0.000 1.194 244 I CA 1.536 62.786 61.300 -0.083 0.000 1.473 244 I CB -0.370 37.626 38.000 -0.007 0.000 1.096 244 I HN 0.501 nan 8.210 nan 0.000 0.443 245 Q N 0.573 120.317 119.800 -0.093 0.000 2.170 245 Q HA 0.010 4.350 4.340 -0.000 0.000 0.203 245 Q C 1.374 177.329 176.000 -0.075 0.000 0.976 245 Q CA 1.651 57.406 55.803 -0.079 0.000 0.858 245 Q CB -1.555 27.132 28.738 -0.086 0.000 0.907 245 Q HN 0.550 nan 8.270 nan 0.000 0.433 246 L N 0.000 121.169 121.223 -0.090 0.000 2.949 246 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 246 L CA 0.000 54.791 54.840 -0.082 0.000 0.813 246 L CB 0.000 42.000 42.059 -0.098 0.000 0.961 246 L HN 0.000 nan 8.230 nan 0.000 0.502