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_C 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 XHAQXXDAHP 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 54.043 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 -0.405 114.206 114.554 0.095 0.000 2.884 4 T HA 0.487 4.837 4.350 -0.000 0.000 0.298 4 T C 0.003 174.802 174.700 0.165 0.000 0.998 4 T CA -0.433 61.735 62.100 0.114 0.000 1.124 4 T CB 0.195 69.083 68.868 0.034 0.000 0.931 4 T HN 0.239 nan 8.240 nan 0.000 0.531 5 F N 2.018 122.013 119.950 0.075 0.000 2.404 5 F HA 0.590 5.117 4.527 -0.000 0.000 0.339 5 F C 0.061 175.883 175.800 0.037 0.000 1.105 5 F CA -1.120 56.924 58.000 0.074 0.000 1.087 5 F CB 1.259 40.337 39.000 0.130 0.000 1.143 5 F HN 0.823 nan 8.300 nan 0.000 0.491 6 E N 5.896 125.534 120.200 -0.936 0.000 2.281 6 E HA 0.205 4.555 4.350 -0.000 0.000 0.266 6 E C -1.016 174.941 176.600 -1.071 0.000 0.893 6 E CA -0.885 55.033 56.400 -0.803 0.000 0.798 6 E CB 1.186 30.670 29.700 -0.359 0.000 1.245 6 E HN 0.726 nan 8.360 nan 0.000 0.410 7 R N 2.584 122.481 120.500 -1.003 0.000 2.489 7 R HA 0.116 4.456 4.340 -0.000 0.000 0.287 7 R C -0.002 176.098 176.300 -0.332 0.000 1.053 7 R CA 0.715 56.460 56.100 -0.591 0.000 1.036 7 R CB 0.677 30.823 30.300 -0.257 0.000 0.966 7 R HN 0.566 nan 8.270 nan 0.000 0.432 8 T N 1.986 116.387 114.554 -0.255 0.000 3.071 8 T HA 0.152 4.502 4.350 -0.000 0.000 0.239 8 T C 0.886 175.502 174.700 -0.139 0.000 0.997 8 T CA 0.393 62.392 62.100 -0.169 0.000 1.134 8 T CB 0.153 68.940 68.868 -0.136 0.000 0.928 8 T HN 0.712 nan 8.240 nan 0.000 0.453 9 G N 2.979 111.688 108.800 -0.152 0.000 2.621 9 G HA2 0.473 4.433 3.960 -0.000 0.000 0.271 9 G HA3 0.473 4.433 3.960 -0.000 0.000 0.271 9 G C -2.567 172.247 174.900 -0.145 0.000 1.236 9 G CA -1.145 43.874 45.100 -0.136 0.000 0.958 9 G HN 0.117 nan 8.290 nan 0.000 0.512 10 P HA 0.082 nan 4.420 nan 0.000 0.266 10 P C 0.371 177.585 177.300 -0.144 0.000 1.195 10 P CA -0.489 62.538 63.100 -0.122 0.000 0.768 10 P CB 0.890 32.516 31.700 -0.123 0.000 0.838 14 A N 1.739 124.660 122.820 0.169 0.000 1.948 14 A HA -0.239 4.081 4.320 -0.000 0.000 0.220 14 A C 2.022 179.757 177.584 0.252 0.000 1.177 14 A CA 2.436 54.700 52.037 0.378 0.000 0.636 14 A CB -0.618 18.553 19.000 0.284 0.000 0.815 14 A HN 0.641 nan 8.150 nan 0.000 0.449 15 S N -0.480 115.283 115.700 0.104 0.000 2.465 15 S HA -0.093 4.377 4.470 -0.000 0.000 0.241 15 S C 1.637 176.228 174.600 -0.016 0.000 1.000 15 S CA 1.462 59.682 58.200 0.033 0.000 0.964 15 S CB -0.545 62.657 63.200 0.003 0.000 0.763 15 S HN 0.451 nan 8.310 nan 0.000 0.512 16 S N 0.178 115.832 115.700 -0.077 0.000 2.562 16 S HA 0.281 4.751 4.470 -0.000 0.000 0.221 16 S C -0.231 174.115 174.600 -0.424 0.000 0.975 16 S CA -0.071 57.964 58.200 -0.274 0.000 0.918 16 S CB -0.198 62.752 63.200 -0.417 0.000 0.772 16 S HN 0.619 nan 8.310 nan 0.000 0.531 17 Y N 1.081 121.404 120.300 0.038 0.000 2.568 17 Y HA 0.474 5.024 4.550 -0.000 0.000 0.327 17 Y C -2.458 173.297 175.900 -0.242 0.000 1.163 17 Y CA -2.868 55.151 58.100 -0.134 0.000 1.219 17 Y CB -0.021 38.279 38.460 -0.266 0.000 1.308 17 Y HN -0.104 nan 8.280 nan 0.000 0.503 18 P HA 0.042 nan 4.420 nan 0.000 0.269 18 P C -0.022 177.055 177.300 -0.372 0.000 1.215 18 P CA 0.296 63.222 63.100 -0.289 0.000 0.780 18 P CB 0.768 32.279 31.700 -0.314 0.000 0.898 19 A N 3.400 126.135 122.820 -0.141 0.000 1.917 19 A HA -0.190 4.130 4.320 -0.000 0.000 0.219 19 A C 1.974 179.499 177.584 -0.099 0.000 1.182 19 A CA 1.933 53.925 52.037 -0.073 0.000 0.633 19 A CB -1.811 17.207 19.000 0.029 0.000 0.819 19 A HN 0.859 nan 8.150 nan 0.000 0.448 20 W N -0.759 120.534 121.300 -0.011 0.000 2.363 20 W HA -0.001 4.659 4.660 -0.000 0.000 0.296 20 W C 1.909 178.402 176.519 -0.043 0.000 1.212 20 W CA 1.217 58.546 57.345 -0.027 0.000 1.260 20 W CB -1.084 28.353 29.460 -0.038 0.000 1.131 20 W HN 0.389 nan 8.180 nan 0.000 0.530 21 A N 1.569 123.618 122.820 -1.284 0.000 1.929 21 A HA -0.196 4.124 4.320 -0.000 0.000 0.216 21 A C 2.175 179.487 177.584 -0.454 0.000 1.176 21 A CA 1.696 53.030 52.037 -1.172 0.000 0.628 21 A CB -0.896 17.238 19.000 -1.443 0.000 0.816 21 A HN 0.476 nan 8.150 nan 0.000 0.444 22 Q N -1.143 118.478 119.800 -0.299 0.000 2.084 22 Q HA -0.247 4.093 4.340 -0.000 0.000 0.202 22 Q C 2.298 178.270 176.000 -0.047 0.000 0.978 22 Q CA 1.582 57.325 55.803 -0.100 0.000 0.844 22 Q CB -0.207 28.503 28.738 -0.047 0.000 0.898 22 Q HN 0.668 nan 8.270 nan 0.000 0.426 23 Q N 1.254 121.031 119.800 -0.038 0.000 2.084 23 Q HA -0.153 4.187 4.340 -0.000 0.000 0.202 23 Q C 1.866 177.885 176.000 0.031 0.000 0.978 23 Q CA 1.326 57.140 55.803 0.019 0.000 0.844 23 Q CB -0.417 28.355 28.738 0.056 0.000 0.898 23 Q HN 0.448 nan 8.270 nan 0.000 0.426 24 L N -0.629 120.607 121.223 0.022 0.000 2.046 24 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 24 L C 2.125 179.021 176.870 0.042 0.000 1.077 24 L CA 1.334 56.201 54.840 0.045 0.000 0.747 24 L CB -0.249 41.842 42.059 0.053 0.000 0.896 24 L HN 0.311 nan 8.230 nan 0.000 0.432 25 I N 0.298 120.875 120.570 0.010 0.000 2.163 25 I HA -0.329 3.841 4.170 -0.000 0.000 0.243 25 I C 2.148 178.314 176.117 0.081 0.000 1.085 25 I CA 1.358 62.699 61.300 0.069 0.000 1.347 25 I CB -0.557 37.478 38.000 0.060 0.000 1.044 25 I HN 0.406 nan 8.210 nan 0.000 0.408 26 N N 0.769 119.503 118.700 0.057 0.000 2.120 26 N HA -0.175 4.565 4.740 -0.000 0.000 0.188 26 N C 1.436 176.978 175.510 0.053 0.000 1.024 26 N CA 1.399 54.480 53.050 0.052 0.000 0.852 26 N CB -0.522 37.990 38.487 0.041 0.000 1.003 26 N HN 0.331 nan 8.380 nan 0.000 0.424 27 D N 0.093 120.527 120.400 0.057 0.000 2.144 27 D HA -0.045 4.595 4.640 -0.000 0.000 0.199 27 D C 1.490 177.835 176.300 0.075 0.000 0.984 27 D CA 0.699 54.733 54.000 0.057 0.000 0.834 27 D CB -0.248 40.586 40.800 0.056 0.000 0.955 27 D HN 0.284 nan 8.370 nan 0.000 0.465 28 C N 0.503 119.872 119.300 0.115 0.000 2.696 28 C HA 0.098 4.558 4.460 -0.000 0.000 0.264 28 C C 2.721 177.799 174.990 0.147 0.000 1.288 28 C CA 0.210 59.344 59.018 0.192 0.000 1.717 28 C CB -0.909 27.016 27.740 0.309 0.000 1.893 28 C HN 0.362 nan 8.230 nan 0.000 0.577 29 S N 3.137 118.881 115.700 0.074 0.000 2.368 29 S HA -0.110 4.360 4.470 -0.000 0.000 0.225 29 S C -0.108 174.468 174.600 -0.040 0.000 1.030 29 S CA 1.727 59.931 58.200 0.007 0.000 0.999 29 S CB -1.746 61.468 63.200 0.024 0.000 0.844 29 S HN 0.516 nan 8.310 nan 0.000 0.459 30 P HA 0.045 nan 4.420 nan 0.000 0.217 30 P C 1.658 178.910 177.300 -0.080 0.000 1.150 30 P CA 1.725 64.799 63.100 -0.043 0.000 0.832 30 P CB -0.328 31.355 31.700 -0.028 0.000 0.787 31 A N 0.592 123.380 122.820 -0.053 0.000 1.933 31 A HA -0.177 4.143 4.320 -0.000 0.000 0.218 31 A C 2.416 179.876 177.584 -0.206 0.000 1.175 31 A CA 1.734 53.746 52.037 -0.043 0.000 0.628 31 A CB -1.163 17.922 19.000 0.142 0.000 0.814 31 A HN 0.135 nan 8.150 nan 0.000 0.444 32 K N -0.314 119.785 120.400 -0.502 0.000 2.057 32 K HA -0.060 4.260 4.320 -0.000 0.000 0.206 32 K C 2.183 178.607 176.600 -0.294 0.000 1.050 32 K CA 1.110 56.895 56.287 -0.837 0.000 0.935 32 K CB -0.310 31.664 32.500 -0.877 0.000 0.715 32 K HN 0.359 nan 8.250 nan 0.000 0.439 33 A N 1.613 124.337 122.820 -0.160 0.000 1.902 33 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 33 A C 2.065 179.655 177.584 0.011 0.000 1.181 33 A CA 1.288 53.296 52.037 -0.048 0.000 0.623 33 A CB -0.482 18.495 19.000 -0.037 0.000 0.818 33 A HN 0.312 nan 8.150 nan 0.000 0.443 34 R N -0.693 119.788 120.500 -0.031 0.000 2.117 34 R HA -0.123 4.217 4.340 -0.000 0.000 0.243 34 R C 2.018 178.492 176.300 0.289 0.000 1.143 34 R CA 1.633 57.736 56.100 0.006 0.000 0.968 34 R CB -0.497 29.604 30.300 -0.331 0.000 0.863 34 R HN 0.461 nan 8.270 nan 0.000 0.444 35 V N -0.174 119.890 119.914 0.250 0.000 2.273 35 V HA -0.158 3.962 4.120 -0.000 0.000 0.242 35 V C 2.318 178.655 176.094 0.406 0.000 1.035 35 V CA 1.347 63.860 62.300 0.354 0.000 1.013 35 V CB -0.329 31.663 31.823 0.281 0.000 0.652 35 V HN 0.067 nan 8.190 nan 0.000 0.452 36 V N 0.139 120.217 119.914 0.274 0.000 2.343 36 V HA -0.231 3.889 4.120 -0.000 0.000 0.247 36 V C 2.078 178.344 176.094 0.287 0.000 1.051 36 V CA 1.944 64.406 62.300 0.269 0.000 1.036 36 V CB -0.644 31.259 31.823 0.133 0.000 0.654 36 V HN 0.617 nan 8.190 nan 0.000 0.451 37 E N -1.544 118.790 120.200 0.224 0.000 2.445 37 E HA 0.021 4.371 4.350 -0.000 0.000 0.189 37 E C 0.674 177.397 176.600 0.206 0.000 1.069 37 E CA -0.266 56.243 56.400 0.181 0.000 0.871 37 E CB -0.047 29.713 29.700 0.100 0.000 0.991 37 E HN 0.583 nan 8.360 nan 0.000 0.481 38 H N 0.983 120.184 119.070 0.218 0.000 2.897 38 H HA -0.069 4.487 4.556 -0.000 0.000 0.347 38 H C 1.363 176.730 175.328 0.064 0.000 1.068 38 H CA 0.695 56.829 56.048 0.144 0.000 1.426 38 H CB 1.181 31.005 29.762 0.103 0.000 1.410 38 H HN 0.007 nan 8.280 nan 0.000 0.597 39 E N 4.429 124.492 120.200 -0.228 0.000 2.130 39 E HA -0.186 4.164 4.350 -0.000 0.000 0.196 39 E C 2.397 178.999 176.600 0.002 0.000 0.998 39 E CA 1.320 57.653 56.400 -0.113 0.000 0.806 39 E CB -0.310 29.261 29.700 -0.215 0.000 0.738 39 E HN 0.708 nan 8.360 nan 0.000 0.459 40 L N -0.865 120.433 121.223 0.124 0.000 1.990 40 L HA -0.215 4.125 4.340 -0.000 0.000 0.213 40 L C 2.466 179.191 176.870 -0.241 0.000 1.072 40 L CA 2.275 57.027 54.840 -0.146 0.000 0.755 40 L CB -0.388 41.439 42.059 -0.385 0.000 0.889 40 L HN 0.381 nan 8.230 nan 0.000 0.432 41 Y N -0.018 120.275 120.300 -0.012 0.000 2.293 41 Y HA -0.219 4.331 4.550 -0.000 0.000 0.291 41 Y C 2.724 178.627 175.900 0.006 0.000 1.137 41 Y CA 1.144 59.227 58.100 -0.028 0.000 1.202 41 Y CB -0.686 37.816 38.460 0.070 0.000 0.990 41 Y HN 0.340 nan 8.280 nan 0.000 0.537 42 Q N 0.052 119.942 119.800 0.151 0.000 2.079 42 Q HA -0.151 4.189 4.340 -0.000 0.000 0.200 42 Q C 1.007 177.033 176.000 0.043 0.000 0.974 42 Q CA 0.842 56.701 55.803 0.094 0.000 0.840 42 Q CB -0.109 28.671 28.738 0.068 0.000 0.898 42 Q HN 0.540 nan 8.270 nan 0.000 0.430 46 D N 1.842 122.287 120.400 0.075 0.000 2.325 46 D HA 0.241 4.881 4.640 -0.000 0.000 0.225 46 D C 0.363 176.711 176.300 0.081 0.000 1.096 46 D CA 0.898 54.941 54.000 0.073 0.000 0.844 46 D CB 1.110 41.937 40.800 0.046 0.000 0.925 46 D HN 0.471 nan 8.370 nan 0.000 0.513 47 A N 0.931 123.827 122.820 0.127 0.000 2.745 47 A HA -0.305 4.015 4.320 -0.000 0.000 0.296 47 A C 1.254 178.880 177.584 0.070 0.000 1.500 47 A CA 1.051 53.182 52.037 0.157 0.000 0.766 47 A CB -2.093 16.987 19.000 0.133 0.000 1.030 47 A HN 0.343 nan 8.150 nan 0.000 0.489 48 K N -1.546 118.876 120.400 0.037 0.000 2.402 48 K HA 0.304 4.624 4.320 -0.000 0.000 0.204 48 K C 0.220 176.815 176.600 -0.007 0.000 1.056 48 K CA -0.239 56.055 56.287 0.012 0.000 1.069 48 K CB 0.404 32.908 32.500 0.007 0.000 0.888 48 K HN 0.522 nan 8.250 nan 0.000 0.546 49 L N 2.041 123.253 121.223 -0.018 0.000 2.313 49 L HA 0.127 4.467 4.340 -0.000 0.000 0.282 49 L C 0.133 176.980 176.870 -0.040 0.000 1.092 49 L CA 0.190 54.997 54.840 -0.056 0.000 0.831 49 L CB 1.153 43.142 42.059 -0.116 0.000 1.159 49 L HN -0.059 nan 8.230 nan 0.000 0.442 50 S N 6.148 121.820 115.700 -0.047 0.000 2.563 50 S HA 0.100 4.570 4.470 -0.000 0.000 0.294 50 S C -1.424 173.149 174.600 -0.045 0.000 1.279 50 S CA -0.594 57.584 58.200 -0.038 0.000 1.069 50 S CB 0.504 63.677 63.200 -0.044 0.000 0.828 50 S HN 0.674 nan 8.310 nan 0.000 0.497 51 P HA -0.115 nan 4.420 nan 0.000 0.221 51 P C 1.340 178.612 177.300 -0.045 0.000 1.145 51 P CA 1.084 64.178 63.100 -0.011 0.000 0.795 51 P CB 0.092 31.812 31.700 0.034 0.000 0.775 52 Q N -0.766 119.007 119.800 -0.046 0.000 2.050 52 Q HA -0.097 4.243 4.340 -0.000 0.000 0.202 52 Q C 1.165 177.119 176.000 -0.078 0.000 0.980 52 Q CA 0.826 56.595 55.803 -0.056 0.000 0.840 52 Q CB -0.418 28.290 28.738 -0.050 0.000 0.898 52 Q HN 0.306 nan 8.270 nan 0.000 0.424 56 Q N 0.200 119.956 119.800 -0.073 0.000 2.096 56 Q HA -0.183 4.157 4.340 -0.000 0.000 0.204 56 Q C 1.561 177.526 176.000 -0.058 0.000 0.982 56 Q CA 2.013 57.761 55.803 -0.092 0.000 0.850 56 Q CB -0.370 28.277 28.738 -0.152 0.000 0.901 56 Q HN 0.416 nan 8.270 nan 0.000 0.422 57 Y N 1.154 121.379 120.300 -0.124 0.000 2.070 57 Y HA -0.227 4.323 4.550 -0.000 0.000 0.280 57 Y C 2.214 178.208 175.900 0.156 0.000 1.148 57 Y CA 1.544 59.659 58.100 0.024 0.000 1.125 57 Y CB -0.376 38.022 38.460 -0.102 0.000 0.975 57 Y HN 0.005 nan 8.280 nan 0.000 0.492 58 L N -0.568 120.703 121.223 0.080 0.000 2.046 58 L HA -0.249 4.091 4.340 -0.000 0.000 0.208 58 L C 2.366 179.393 176.870 0.263 0.000 1.077 58 L CA 1.556 56.393 54.840 -0.004 0.000 0.747 58 L CB -0.531 41.310 42.059 -0.364 0.000 0.896 58 L HN 0.306 nan 8.230 nan 0.000 0.432 59 I N -0.531 120.117 120.570 0.130 0.000 2.163 59 I HA -0.173 3.997 4.170 -0.000 0.000 0.240 59 I C 2.628 178.900 176.117 0.259 0.000 1.081 59 I CA 1.458 62.853 61.300 0.159 0.000 1.353 59 I CB -0.848 37.188 38.000 0.061 0.000 1.054 59 I HN 0.230 nan 8.210 nan 0.000 0.407 60 G N 0.280 109.208 108.800 0.214 0.000 2.432 60 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.219 60 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.219 60 G C 1.684 176.821 174.900 0.395 0.000 1.135 60 G CA 0.828 46.123 45.100 0.324 0.000 0.767 60 G HN 0.522 nan 8.290 nan 0.000 0.550 61 G N -0.317 108.627 108.800 0.240 0.000 2.484 61 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.218 61 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.218 61 G C 1.457 176.102 174.900 -0.425 0.000 1.130 61 G CA 0.590 45.566 45.100 -0.208 0.000 0.784 61 G HN 0.485 nan 8.290 nan 0.000 0.543 62 W N 2.183 123.257 121.300 -0.375 0.000 2.318 62 W HA -0.117 4.543 4.660 -0.000 0.000 0.313 62 W C -1.081 175.234 176.519 -0.341 0.000 1.221 62 W CA 1.441 58.485 57.345 -0.502 0.000 1.266 62 W CB -1.019 28.377 29.460 -0.107 0.000 1.150 62 W HN 0.212 nan 8.180 nan 0.000 0.496 63 P HA -0.217 nan 4.420 nan 0.000 0.216 63 P C 1.846 178.963 177.300 -0.304 0.000 1.153 63 P CA 2.232 65.100 63.100 -0.387 0.000 0.858 63 P CB -0.316 31.228 31.700 -0.259 0.000 0.789 64 V N -0.781 119.018 119.914 -0.190 0.000 2.427 64 V HA -0.171 3.949 4.120 -0.000 0.000 0.248 64 V C 2.453 178.514 176.094 -0.055 0.000 1.051 64 V CA 1.557 63.876 62.300 0.033 0.000 1.048 64 V CB -1.095 30.763 31.823 0.059 0.000 0.666 64 V HN -0.035 nan 8.190 nan 0.000 0.456 65 V N 0.050 119.741 119.914 -0.371 0.000 2.295 65 V HA -0.284 3.836 4.120 -0.000 0.000 0.246 65 V C 2.478 178.335 176.094 -0.394 0.000 1.049 65 V CA 2.368 64.445 62.300 -0.371 0.000 1.024 65 V CB -0.595 30.773 31.823 -0.759 0.000 0.648 65 V HN 0.662 nan 8.190 nan 0.000 0.447 66 E N -0.232 119.453 120.200 -0.859 0.000 2.077 66 E HA -0.246 4.104 4.350 -0.000 0.000 0.193 66 E C 1.974 178.304 176.600 -0.450 0.000 0.989 66 E CA 1.226 57.083 56.400 -0.904 0.000 0.800 66 E CB 0.034 28.840 29.700 -1.492 0.000 0.746 66 E HN 0.538 nan 8.360 nan 0.000 0.452 67 Q N -0.684 118.867 119.800 -0.414 0.000 2.319 67 Q HA 0.010 4.350 4.340 -0.000 0.000 0.202 67 Q C 1.393 176.919 176.000 -0.789 0.000 0.896 67 Q CA -0.119 55.373 55.803 -0.517 0.000 0.942 67 Q CB 0.020 28.465 28.738 -0.490 0.000 1.083 67 Q HN 0.290 nan 8.270 nan 0.000 0.510 68 F N 1.862 121.540 119.950 -0.453 0.000 2.154 68 F HA -0.260 4.267 4.527 -0.000 0.000 0.301 68 F C 2.077 177.774 175.800 -0.171 0.000 1.087 68 F CA 1.596 59.492 58.000 -0.175 0.000 1.274 68 F CB -0.024 39.011 39.000 0.059 0.000 1.009 68 F HN 0.133 nan 8.300 nan 0.000 0.485 69 A N -0.994 121.748 122.820 -0.131 0.000 1.968 69 A HA -0.049 4.271 4.320 -0.000 0.000 0.217 69 A C 2.268 179.712 177.584 -0.232 0.000 1.169 69 A CA 1.422 53.369 52.037 -0.149 0.000 0.638 69 A CB -1.126 17.820 19.000 -0.090 0.000 0.812 69 A HN 0.203 nan 8.150 nan 0.000 0.446 70 V N -0.345 119.369 119.914 -0.333 0.000 2.515 70 V HA -0.166 3.954 4.120 -0.000 0.000 0.250 70 V C 1.403 177.282 176.094 -0.359 0.000 1.058 70 V CA 0.840 62.947 62.300 -0.322 0.000 1.064 70 V CB -1.093 30.565 31.823 -0.275 0.000 0.675 70 V HN 0.535 nan 8.190 nan 0.000 0.461 74 K N 0.757 121.060 120.400 -0.163 0.000 2.097 74 K HA -0.062 4.258 4.320 -0.000 0.000 0.206 74 K C 1.432 177.948 176.600 -0.141 0.000 1.049 74 K CA 1.456 57.631 56.287 -0.187 0.000 0.933 74 K CB -0.113 32.204 32.500 -0.304 0.000 0.717 74 K HN 0.436 nan 8.250 nan 0.000 0.442 75 N N 1.115 119.744 118.700 -0.118 0.000 2.216 75 N HA -0.117 4.623 4.740 -0.000 0.000 0.183 75 N C 1.740 177.222 175.510 -0.047 0.000 1.017 75 N CA 0.648 53.647 53.050 -0.085 0.000 0.861 75 N CB -0.108 38.338 38.487 -0.067 0.000 0.986 75 N HN 0.061 nan 8.380 nan 0.000 0.428 76 L N 1.536 122.739 121.223 -0.034 0.000 2.083 76 L HA -0.118 4.222 4.340 -0.000 0.000 0.209 76 L C 2.238 179.098 176.870 -0.016 0.000 1.083 76 L CA 1.752 56.586 54.840 -0.010 0.000 0.752 76 L CB -1.301 40.752 42.059 -0.011 0.000 0.899 76 L HN 0.258 nan 8.230 nan 0.000 0.433 77 T N -3.938 110.593 114.554 -0.038 0.000 3.025 77 T HA -0.174 4.176 4.350 -0.000 0.000 0.270 77 T C 1.698 176.381 174.700 -0.029 0.000 1.126 77 T CA 1.255 63.335 62.100 -0.034 0.000 1.105 77 T CB -0.481 68.357 68.868 -0.050 0.000 0.884 77 T HN 0.431 nan 8.240 nan 0.000 0.522 78 K N 1.573 121.952 120.400 -0.036 0.000 2.418 78 K HA 0.077 4.397 4.320 -0.000 0.000 0.195 78 K C 1.129 177.719 176.600 -0.017 0.000 1.035 78 K CA 0.630 56.896 56.287 -0.035 0.000 1.003 78 K CB 0.085 32.553 32.500 -0.053 0.000 0.793 78 K HN 0.623 nan 8.250 nan 0.000 0.494 79 T N -0.341 114.213 114.554 -0.000 0.000 2.918 79 T HA 0.421 4.771 4.350 -0.000 0.000 0.283 79 T C -0.004 174.720 174.700 0.041 0.000 1.001 79 T CA -0.974 61.139 62.100 0.021 0.000 1.041 79 T CB 1.610 70.500 68.868 0.037 0.000 1.028 79 T HN -0.151 nan 8.240 nan 0.000 0.511 80 R N 0.768 121.303 120.500 0.059 0.000 2.698 80 R HA 0.423 4.763 4.340 -0.000 0.000 0.275 80 R C -1.378 175.002 176.300 0.133 0.000 1.001 80 R CA -0.912 55.244 56.100 0.093 0.000 0.896 80 R CB 1.791 32.133 30.300 0.070 0.000 1.218 80 R HN 0.798 nan 8.270 nan 0.000 0.462 81 F N 0.896 120.857 119.950 0.018 0.000 2.443 81 F HA 0.329 4.856 4.527 -0.000 0.000 0.353 81 F C 1.383 177.196 175.800 0.022 0.000 1.101 81 F CA 1.224 59.237 58.000 0.021 0.000 1.226 81 F CB 0.924 39.933 39.000 0.015 0.000 1.140 81 F HN 0.864 nan 8.300 nan 0.000 0.557 82 G N 4.823 113.337 108.800 -0.478 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 1.232 176.086 174.900 -0.077 0.000 1.011 82 G CA 0.890 45.812 45.100 -0.296 0.000 0.762 82 G HN 0.832 nan 8.290 nan 0.000 0.511 83 R N -0.907 119.576 120.500 -0.027 0.000 2.075 83 R HA 0.121 4.461 4.340 -0.000 0.000 0.220 83 R C 0.902 177.243 176.300 0.069 0.000 1.118 83 R CA 1.064 57.184 56.100 0.033 0.000 0.986 83 R CB 0.130 30.462 30.300 0.053 0.000 0.884 83 R HN 0.550 nan 8.270 nan 0.000 0.439 84 H N -1.556 117.480 119.070 -0.057 0.000 2.996 84 H HA 0.196 4.752 4.556 -0.000 0.000 0.368 84 H C -2.372 172.920 175.328 -0.060 0.000 1.185 84 H CA -1.933 54.088 56.048 -0.046 0.000 1.160 84 H CB 2.677 32.423 29.762 -0.027 0.000 1.820 84 H HN -0.163 nan 8.280 nan 0.000 0.547 85 P HA -0.065 nan 4.420 nan 0.000 0.216 85 P C 1.371 178.703 177.300 0.053 0.000 1.150 85 P CA 1.876 64.894 63.100 -0.137 0.000 0.837 85 P CB -0.007 31.574 31.700 -0.199 0.000 0.786 86 G N -0.226 108.762 108.800 0.314 0.000 2.422 86 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.218 86 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.218 86 G C 1.605 176.593 174.900 0.146 0.000 1.146 86 G CA 0.543 45.805 45.100 0.269 0.000 0.769 86 G HN 0.278 nan 8.290 nan 0.000 0.547 87 E N 0.054 120.353 120.200 0.165 0.000 2.106 87 E HA -0.040 4.310 4.350 -0.000 0.000 0.192 87 E C 0.570 177.191 176.600 0.036 0.000 0.984 87 E CA 0.230 56.668 56.400 0.064 0.000 0.806 87 E CB 0.115 29.850 29.700 0.060 0.000 0.750 87 E HN 0.304 nan 8.360 nan 0.000 0.458 91 R N 0.732 121.298 120.500 0.109 0.000 2.097 91 R HA -0.122 4.218 4.340 -0.000 0.000 0.236 91 R C 2.387 178.759 176.300 0.120 0.000 1.135 91 R CA 2.302 58.465 56.100 0.105 0.000 0.934 91 R CB -0.284 30.076 30.300 0.099 0.000 0.846 91 R HN 0.557 nan 8.270 nan 0.000 0.431 92 R N -1.051 119.526 120.500 0.129 0.000 2.096 92 R HA -0.233 4.107 4.340 -0.000 0.000 0.240 92 R C 2.159 178.541 176.300 0.137 0.000 1.139 92 R CA 1.900 58.073 56.100 0.121 0.000 0.952 92 R CB -0.682 29.691 30.300 0.121 0.000 0.854 92 R HN 0.431 nan 8.270 nan 0.000 0.436 93 W N 1.846 123.147 121.300 0.002 0.000 2.355 93 W HA -0.057 4.603 4.660 -0.000 0.000 0.309 93 W C 0.766 177.271 176.519 -0.022 0.000 1.206 93 W CA 0.962 58.299 57.345 -0.013 0.000 1.284 93 W CB -0.357 29.090 29.460 -0.022 0.000 1.145 93 W HN -0.085 nan 8.180 nan 0.000 0.502 97 N N 1.307 119.757 118.700 -0.417 0.000 2.457 97 N HA 0.054 4.794 4.740 -0.000 0.000 0.180 97 N C 1.618 176.973 175.510 -0.258 0.000 1.050 97 N CA 0.883 53.667 53.050 -0.443 0.000 0.906 97 N CB 0.384 38.349 38.487 -0.869 0.000 0.968 97 N HN 0.230 nan 8.380 nan 0.000 0.445 98 I N 1.028 121.478 120.570 -0.200 0.000 2.226 98 I HA -0.244 3.926 4.170 -0.000 0.000 0.245 98 I C 2.599 178.639 176.117 -0.128 0.000 1.100 98 I CA 0.887 62.107 61.300 -0.134 0.000 1.374 98 I CB -0.008 37.929 38.000 -0.105 0.000 1.057 98 I HN -0.006 nan 8.210 nan 0.000 0.413 99 R N 0.981 121.406 120.500 -0.125 0.000 2.096 99 R HA -0.122 4.218 4.340 -0.000 0.000 0.235 99 R C 1.982 178.206 176.300 -0.128 0.000 1.127 99 R CA 1.610 57.647 56.100 -0.105 0.000 0.968 99 R CB -0.960 29.289 30.300 -0.084 0.000 0.861 99 R HN 0.155 nan 8.270 nan 0.000 0.440 100 V N 1.321 121.138 119.914 -0.160 0.000 2.392 100 V HA -0.165 3.955 4.120 -0.000 0.000 0.249 100 V C 1.785 177.651 176.094 -0.379 0.000 1.059 100 V CA 2.008 64.195 62.300 -0.189 0.000 1.051 100 V CB -0.474 31.249 31.823 -0.167 0.000 0.658 100 V HN 0.379 nan 8.190 nan 0.000 0.455 101 E N -0.305 119.656 120.200 -0.399 0.000 2.511 101 E HA -0.056 4.294 4.350 -0.000 0.000 0.196 101 E C 1.855 178.279 176.600 -0.294 0.000 1.066 101 E CA 0.065 56.129 56.400 -0.560 0.000 0.871 101 E CB -0.015 29.570 29.700 -0.192 0.000 0.863 101 E HN 0.471 nan 8.360 nan 0.000 0.520 102 L N 1.883 122.989 121.223 -0.195 0.000 1.991 102 L HA -0.257 4.083 4.340 -0.000 0.000 0.221 102 L C 1.292 178.111 176.870 -0.085 0.000 1.079 102 L CA 1.861 56.640 54.840 -0.101 0.000 0.778 102 L CB -0.289 41.726 42.059 -0.072 0.000 0.893 102 L HN 0.076 nan 8.230 nan 0.000 0.437 103 N N -2.009 116.606 118.700 -0.142 0.000 2.270 103 N HA -0.004 4.736 4.740 -0.000 0.000 0.198 103 N C 1.407 176.647 175.510 -0.451 0.000 1.117 103 N CA 0.247 53.096 53.050 -0.335 0.000 0.845 103 N CB -0.197 37.953 38.487 -0.563 0.000 0.980 103 N HN 0.638 nan 8.380 nan 0.000 0.486 104 H N 0.845 119.791 119.070 -0.207 0.000 2.387 104 H HA -0.026 4.530 4.556 -0.000 0.000 0.299 104 H C 1.911 177.472 175.328 0.388 0.000 1.090 104 H CA 1.161 57.299 56.048 0.150 0.000 1.332 104 H CB 0.468 30.389 29.762 0.265 0.000 1.386 104 H HN 0.247 nan 8.280 nan 0.000 0.516 105 A N 1.171 124.219 122.820 0.381 0.000 1.898 105 A HA -0.181 4.139 4.320 -0.000 0.000 0.216 105 A C 1.778 179.684 177.584 0.536 0.000 1.181 105 A CA 1.973 54.295 52.037 0.476 0.000 0.620 105 A CB -0.354 18.837 19.000 0.318 0.000 0.819 105 A HN 0.363 nan 8.150 nan 0.000 0.442 106 D N -1.368 119.209 120.400 0.296 0.000 2.144 106 D HA -0.137 4.503 4.640 -0.000 0.000 0.199 106 D C 1.547 178.077 176.300 0.383 0.000 0.984 106 D CA 1.280 55.428 54.000 0.247 0.000 0.834 106 D CB -0.286 40.575 40.800 0.103 0.000 0.955 106 D HN 0.534 nan 8.370 nan 0.000 0.465 107 Y N -0.332 120.213 120.300 0.408 0.000 2.181 107 Y HA -0.149 4.401 4.550 -0.000 0.000 0.288 107 Y C 2.174 178.371 175.900 0.495 0.000 1.146 107 Y CA 0.139 58.488 58.100 0.415 0.000 1.164 107 Y CB -1.024 37.708 38.460 0.452 0.000 0.982 107 Y HN 0.235 nan 8.280 nan 0.000 0.515 108 W N 0.415 122.041 121.300 0.543 0.000 2.358 108 W HA -0.171 4.489 4.660 -0.000 0.000 0.303 108 W C 1.954 178.614 176.519 0.234 0.000 1.208 108 W CA 1.917 59.457 57.345 0.326 0.000 1.274 108 W CB -0.352 29.274 29.460 0.277 0.000 1.138 108 W HN -0.128 nan 8.180 nan 0.000 0.515 109 V N 1.684 121.828 119.914 0.383 0.000 2.392 109 V HA -0.354 3.766 4.120 -0.000 0.000 0.249 109 V C 2.141 178.285 176.094 0.082 0.000 1.059 109 V CA 2.160 64.523 62.300 0.104 0.000 1.051 109 V CB -0.976 30.881 31.823 0.058 0.000 0.658 109 V HN 0.148 nan 8.190 nan 0.000 0.455 110 N N -1.135 117.672 118.700 0.178 0.000 2.171 110 N HA -0.172 4.568 4.740 -0.000 0.000 0.184 110 N C 1.452 177.037 175.510 0.125 0.000 1.021 110 N CA 1.270 54.403 53.050 0.138 0.000 0.854 110 N CB -0.404 38.190 38.487 0.178 0.000 0.994 110 N HN 0.659 nan 8.380 nan 0.000 0.426 111 W N 1.793 123.037 121.300 -0.093 0.000 2.358 111 W HA -0.099 4.561 4.660 -0.000 0.000 0.303 111 W C 2.084 178.525 176.519 -0.130 0.000 1.208 111 W CA 0.158 57.397 57.345 -0.176 0.000 1.274 111 W CB -0.939 28.355 29.460 -0.276 0.000 1.138 111 W HN 0.001 nan 8.180 nan 0.000 0.515 112 C N 0.484 119.709 119.300 -0.124 0.000 2.429 112 C HA -0.090 4.370 4.460 -0.000 0.000 0.277 112 C C 3.090 178.051 174.990 -0.048 0.000 1.262 112 C CA 1.858 60.760 59.018 -0.193 0.000 1.733 112 C CB -1.618 25.984 27.740 -0.229 0.000 2.010 112 C HN 0.414 nan 8.230 nan 0.000 0.483 113 A N 0.411 123.217 122.820 -0.023 0.000 1.978 113 A HA 0.018 4.338 4.320 -0.000 0.000 0.220 113 A C 2.301 179.886 177.584 0.001 0.000 1.170 113 A CA 2.004 54.035 52.037 -0.011 0.000 0.636 113 A CB -0.751 18.246 19.000 -0.005 0.000 0.810 113 A HN 0.610 nan 8.150 nan 0.000 0.448 114 A N -1.983 120.838 122.820 0.002 0.000 2.121 114 A HA -0.110 4.210 4.320 -0.000 0.000 0.218 114 A C 1.669 179.198 177.584 -0.092 0.000 1.154 114 A CA 1.242 53.259 52.037 -0.033 0.000 0.679 114 A CB -0.560 18.363 19.000 -0.130 0.000 0.795 114 A HN 0.653 nan 8.150 nan 0.000 0.458 115 H N -1.066 118.049 119.070 0.075 0.000 2.528 115 H HA 0.162 4.718 4.556 -0.000 0.000 0.282 115 H C -0.643 174.680 175.328 -0.008 0.000 1.097 115 H CA 0.223 56.298 56.048 0.045 0.000 1.121 115 H CB 0.212 29.969 29.762 -0.008 0.000 1.590 115 H HN 0.451 nan 8.280 nan 0.000 0.553 116 D N 0.439 120.874 120.400 0.058 0.000 2.723 116 D HA -0.141 4.499 4.640 -0.000 0.000 0.236 116 D C -0.711 175.588 176.300 -0.002 0.000 1.138 116 D CA 0.346 54.358 54.000 0.019 0.000 0.676 116 D CB -1.229 39.582 40.800 0.018 0.000 1.069 116 D HN 0.079 nan 8.370 nan 0.000 0.430 117 V N 1.023 120.924 119.914 -0.021 0.000 2.334 117 V HA 0.442 4.562 4.120 -0.000 0.000 0.281 117 V C 1.039 177.075 176.094 -0.097 0.000 1.016 117 V CA -0.203 62.057 62.300 -0.066 0.000 0.832 117 V CB 1.496 33.263 31.823 -0.093 0.000 0.999 117 V HN 0.355 nan 8.190 nan 0.000 0.439 118 T N 2.228 116.721 114.554 -0.101 0.000 2.816 118 T HA 0.326 4.676 4.350 -0.000 0.000 0.282 118 T C 1.064 175.636 174.700 -0.212 0.000 0.993 118 T CA -0.410 61.619 62.100 -0.120 0.000 0.994 118 T CB 1.176 69.995 68.868 -0.081 0.000 1.025 118 T HN 0.329 nan 8.240 nan 0.000 0.529 119 L N 0.466 121.542 121.223 -0.245 0.000 2.141 119 L HA 0.077 4.417 4.340 -0.000 0.000 0.209 119 L C 2.358 178.915 176.870 -0.523 0.000 1.094 119 L CA 1.752 56.329 54.840 -0.439 0.000 0.763 119 L CB -1.096 40.760 42.059 -0.339 0.000 0.908 119 L HN 0.763 nan 8.230 nan 0.000 0.437 120 E N 0.026 120.085 120.200 -0.234 0.000 2.077 120 E HA -0.201 4.149 4.350 -0.000 0.000 0.193 120 E C 1.929 178.481 176.600 -0.080 0.000 0.989 120 E CA 1.440 57.794 56.400 -0.075 0.000 0.800 120 E CB -0.359 29.341 29.700 -0.000 0.000 0.746 120 E HN 0.530 nan 8.360 nan 0.000 0.452 121 D N 0.059 120.387 120.400 -0.120 0.000 2.117 121 D HA -0.132 4.508 4.640 -0.000 0.000 0.197 121 D C 2.005 178.241 176.300 -0.106 0.000 0.987 121 D CA 0.829 54.777 54.000 -0.087 0.000 0.829 121 D CB -0.129 40.617 40.800 -0.089 0.000 0.961 121 D HN 0.199 nan 8.370 nan 0.000 0.460 122 L N 0.441 121.500 121.223 -0.274 0.000 2.083 122 L HA -0.176 4.164 4.340 -0.000 0.000 0.209 122 L C 2.492 179.296 176.870 -0.110 0.000 1.083 122 L CA 0.977 55.580 54.840 -0.396 0.000 0.752 122 L CB -0.540 40.841 42.059 -1.130 0.000 0.899 122 L HN 0.122 nan 8.230 nan 0.000 0.433 123 H N -0.101 118.946 119.070 -0.038 0.000 2.326 123 H HA -0.110 4.446 4.556 -0.000 0.000 0.301 123 H C 1.884 177.255 175.328 0.071 0.000 1.081 123 H CA 1.295 57.382 56.048 0.065 0.000 1.334 123 H CB -0.289 29.498 29.762 0.042 0.000 1.385 123 H HN 0.298 nan 8.280 nan 0.000 0.504 124 D N 1.053 121.552 120.400 0.166 0.000 2.178 124 D HA -0.110 4.530 4.640 -0.000 0.000 0.201 124 D C 0.688 177.058 176.300 0.117 0.000 0.980 124 D CA 0.548 54.615 54.000 0.112 0.000 0.842 124 D CB -0.128 40.711 40.800 0.066 0.000 0.948 124 D HN 0.144 nan 8.370 nan 0.000 0.472 125 Q N -0.128 119.754 119.800 0.136 0.000 2.439 125 Q HA -0.234 4.106 4.340 -0.000 0.000 0.325 125 Q C -0.484 175.585 176.000 0.114 0.000 1.372 125 Q CA 0.408 56.322 55.803 0.186 0.000 0.909 125 Q CB -1.580 27.349 28.738 0.319 0.000 1.167 125 Q HN 0.492 nan 8.270 nan 0.000 0.418 126 R N 0.410 120.942 120.500 0.053 0.000 4.556 126 R HA 0.208 4.548 4.340 -0.000 0.000 0.197 126 R C 0.625 176.910 176.300 -0.025 0.000 1.791 126 R CA 0.102 56.209 56.100 0.012 0.000 1.526 126 R CB -0.071 30.232 30.300 0.005 0.000 1.410 126 R HN 0.212 nan 8.270 nan 0.000 0.826 127 V N -3.155 116.726 119.914 -0.055 0.000 3.141 127 V HA 0.751 4.871 4.120 -0.000 0.000 0.312 127 V C 0.117 176.098 176.094 -0.189 0.000 1.157 127 V CA -1.600 60.627 62.300 -0.122 0.000 1.041 127 V CB 1.676 33.422 31.823 -0.128 0.000 1.071 127 V HN 0.269 nan 8.190 nan 0.000 0.441 128 A N 1.546 124.240 122.820 -0.209 0.000 2.524 128 A HA 0.487 4.807 4.320 -0.000 0.000 0.250 128 A C -1.279 176.133 177.584 -0.287 0.000 1.078 128 A CA -0.555 51.358 52.037 -0.208 0.000 0.761 128 A CB -0.405 18.479 19.000 -0.192 0.000 1.012 128 A HN 0.848 nan 8.150 nan 0.000 0.500 129 P HA -0.165 nan 4.420 nan 0.000 0.218 129 P C 0.870 178.062 177.300 -0.180 0.000 1.146 129 P CA 1.377 64.341 63.100 -0.226 0.000 0.813 129 P CB 0.184 31.838 31.700 -0.075 0.000 0.778 130 E N -0.276 119.834 120.200 -0.151 0.000 2.147 130 E HA -0.191 4.159 4.350 -0.000 0.000 0.199 130 E C 1.820 178.352 176.600 -0.115 0.000 1.005 130 E CA 1.085 57.412 56.400 -0.122 0.000 0.810 130 E CB -1.244 28.378 29.700 -0.129 0.000 0.736 130 E HN 0.296 nan 8.360 nan 0.000 0.460 131 L N -0.246 120.869 121.223 -0.180 0.000 2.362 131 L HA -0.113 4.227 4.340 -0.000 0.000 0.219 131 L C 1.712 178.705 176.870 0.204 0.000 1.134 131 L CA 1.027 55.837 54.840 -0.050 0.000 0.807 131 L CB -0.425 41.461 42.059 -0.288 0.000 0.927 131 L HN 0.314 nan 8.230 nan 0.000 0.447 132 H N -0.902 118.134 119.070 -0.056 0.000 2.548 132 H HA 0.145 4.701 4.556 -0.000 0.000 0.265 132 H C 2.244 177.292 175.328 -0.468 0.000 0.969 132 H CA 0.180 56.085 56.048 -0.237 0.000 1.155 132 H CB 0.471 30.085 29.762 -0.246 0.000 1.394 132 H HN 0.340 nan 8.280 nan 0.000 0.570 133 A N 1.366 124.098 122.820 -0.148 0.000 1.908 133 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 133 A C 2.192 179.673 177.584 -0.170 0.000 1.181 133 A CA 1.263 53.148 52.037 -0.253 0.000 0.627 133 A CB -0.593 18.089 19.000 -0.531 0.000 0.818 133 A HN 0.338 nan 8.150 nan 0.000 0.445 134 L N 0.811 122.028 121.223 -0.010 0.000 2.012 134 L HA -0.187 4.153 4.340 -0.000 0.000 0.210 134 L C 2.862 179.842 176.870 0.182 0.000 1.073 134 L CA 2.881 57.865 54.840 0.240 0.000 0.748 134 L CB -0.694 41.483 42.059 0.196 0.000 0.891 134 L HN 0.549 nan 8.230 nan 0.000 0.431 135 S N -1.675 114.042 115.700 0.029 0.000 2.368 135 S HA -0.254 4.216 4.470 -0.000 0.000 0.225 135 S C 2.041 176.733 174.600 0.152 0.000 1.030 135 S CA 1.283 59.518 58.200 0.058 0.000 0.999 135 S CB -0.898 62.272 63.200 -0.051 0.000 0.844 135 S HN 0.619 nan 8.310 nan 0.000 0.459 136 H N -0.112 119.065 119.070 0.178 0.000 2.389 136 H HA -0.012 4.544 4.556 -0.000 0.000 0.299 136 H C 1.893 177.389 175.328 0.280 0.000 1.081 136 H CA 1.144 57.309 56.048 0.196 0.000 1.345 136 H CB -0.887 28.954 29.762 0.131 0.000 1.393 136 H HN 0.721 nan 8.280 nan 0.000 0.520 137 W N 1.214 122.649 121.300 0.226 0.000 2.381 137 W HA -0.195 4.465 4.660 -0.000 0.000 0.301 137 W C 1.767 178.323 176.519 0.061 0.000 1.205 137 W CA 1.087 58.556 57.345 0.207 0.000 1.285 137 W CB -0.617 29.066 29.460 0.371 0.000 1.133 137 W HN 0.088 nan 8.180 nan 0.000 0.521 138 C N 0.397 119.488 119.300 -0.349 0.000 2.432 138 C HA -0.243 4.217 4.460 -0.000 0.000 0.277 138 C C 2.606 177.175 174.990 -0.702 0.000 1.249 138 C CA 1.278 59.784 59.018 -0.852 0.000 1.725 138 C CB -1.912 25.136 27.740 -1.152 0.000 2.028 138 C HN 0.640 nan 8.230 nan 0.000 0.477 139 W N 1.211 122.320 121.300 -0.319 0.000 2.333 139 W HA -0.229 4.431 4.660 -0.000 0.000 0.316 139 W C 2.512 178.969 176.519 -0.104 0.000 1.215 139 W CA 2.059 59.385 57.345 -0.032 0.000 1.278 139 W CB -0.948 28.584 29.460 0.119 0.000 1.154 139 W HN 0.460 nan 8.180 nan 0.000 0.486 140 Q N -0.521 119.358 119.800 0.131 0.000 2.061 140 Q HA -0.232 4.108 4.340 -0.000 0.000 0.204 140 Q C 2.318 178.205 176.000 -0.188 0.000 0.984 140 Q CA 2.724 58.561 55.803 0.058 0.000 0.846 140 Q CB -0.563 28.291 28.738 0.193 0.000 0.902 140 Q HN 0.106 nan 8.270 nan 0.000 0.421 141 T N -0.455 113.811 114.554 -0.479 0.000 2.746 141 T HA -0.125 4.225 4.350 -0.000 0.000 0.267 141 T C 1.809 176.266 174.700 -0.405 0.000 1.039 141 T CA 1.722 63.476 62.100 -0.577 0.000 1.142 141 T CB -0.266 67.898 68.868 -1.172 0.000 0.866 141 T HN 0.573 nan 8.240 nan 0.000 0.444 142 S N -0.072 115.361 115.700 -0.445 0.000 2.481 142 S HA 0.054 4.524 4.470 -0.000 0.000 0.231 142 S C 2.250 176.649 174.600 -0.334 0.000 0.996 142 S CA 0.922 58.909 58.200 -0.354 0.000 0.942 142 S CB -0.193 62.806 63.200 -0.334 0.000 0.768 142 S HN 0.382 nan 8.310 nan 0.000 0.520 143 S N 1.989 117.470 115.700 -0.364 0.000 2.356 143 S HA 0.039 4.509 4.470 -0.000 0.000 0.219 143 S C 2.167 176.675 174.600 -0.154 0.000 1.036 143 S CA 1.106 59.131 58.200 -0.292 0.000 0.965 143 S CB -0.177 62.865 63.200 -0.263 0.000 0.864 143 S HN 0.826 nan 8.310 nan 0.000 0.471 144 S N -0.074 115.556 115.700 -0.116 0.000 2.549 144 S HA 0.245 4.715 4.470 -0.000 0.000 0.225 144 S C 0.002 174.565 174.600 -0.063 0.000 1.039 144 S CA -0.443 57.720 58.200 -0.062 0.000 0.942 144 S CB 0.084 63.276 63.200 -0.012 0.000 0.881 144 S HN 0.143 nan 8.310 nan 0.000 0.503 145 D N 3.099 123.442 120.400 -0.095 0.000 2.387 145 D HA 0.366 5.006 4.640 -0.000 0.000 0.251 145 D C 0.485 176.734 176.300 -0.086 0.000 1.141 145 D CA 0.119 54.073 54.000 -0.076 0.000 0.987 145 D CB 1.553 42.304 40.800 -0.081 0.000 1.116 145 D HN 0.425 nan 8.370 nan 0.000 0.491 146 S N 0.114 115.771 115.700 -0.073 0.000 2.580 146 S HA -0.058 4.412 4.470 -0.000 0.000 0.266 146 S C 1.263 175.807 174.600 -0.093 0.000 1.354 146 S CA -0.574 57.577 58.200 -0.081 0.000 1.008 146 S CB 0.590 63.741 63.200 -0.081 0.000 0.898 146 S HN 0.419 nan 8.310 nan 0.000 0.555 147 L N 2.255 123.423 121.223 -0.092 0.000 2.012 147 L HA 0.020 4.360 4.340 -0.000 0.000 0.210 147 L C 2.653 179.467 176.870 -0.093 0.000 1.073 147 L CA 2.550 57.337 54.840 -0.090 0.000 0.748 147 L CB -1.680 40.332 42.059 -0.078 0.000 0.891 147 L HN 0.955 nan 8.230 nan 0.000 0.431 148 A N -1.253 121.509 122.820 -0.096 0.000 1.877 148 A HA -0.148 4.172 4.320 -0.000 0.000 0.216 148 A C 2.271 179.806 177.584 -0.083 0.000 1.186 148 A CA 2.066 54.048 52.037 -0.093 0.000 0.620 148 A CB -1.132 17.809 19.000 -0.098 0.000 0.822 148 A HN 0.315 nan 8.150 nan 0.000 0.443 149 V N 0.100 119.968 119.914 -0.078 0.000 2.261 149 V HA -0.084 4.036 4.120 -0.000 0.000 0.246 149 V C 2.065 178.117 176.094 -0.069 0.000 1.047 149 V CA 1.098 63.367 62.300 -0.052 0.000 1.015 149 V CB -1.479 30.323 31.823 -0.036 0.000 0.642 149 V HN 0.678 nan 8.190 nan 0.000 0.446 153 A N 0.345 123.200 122.820 0.059 0.000 2.021 153 A HA 0.294 4.614 4.320 -0.000 0.000 0.216 153 A C 2.077 179.699 177.584 0.063 0.000 1.163 153 A CA 2.545 54.641 52.037 0.097 0.000 0.676 153 A CB -0.586 18.464 19.000 0.083 0.000 0.818 153 A HN 1.040 nan 8.150 nan 0.000 0.453 154 T N -2.378 112.193 114.554 0.029 0.000 3.587 154 T HA 0.027 4.377 4.350 -0.000 0.000 0.221 154 T C 1.494 176.385 174.700 0.318 0.000 0.921 154 T CA 0.816 62.978 62.100 0.104 0.000 1.426 154 T CB -0.756 68.037 68.868 -0.125 0.000 1.340 154 T HN 0.287 nan 8.240 nan 0.000 0.423 155 N N 0.708 119.600 118.700 0.320 0.000 2.223 155 N HA -0.014 4.726 4.740 -0.000 0.000 0.185 155 N C 1.533 177.271 175.510 0.380 0.000 1.016 155 N CA 1.366 54.740 53.050 0.540 0.000 0.863 155 N CB -0.362 38.419 38.487 0.489 0.000 0.983 155 N HN 0.496 nan 8.380 nan 0.000 0.429 156 Y N 0.833 121.191 120.300 0.097 0.000 2.163 156 Y HA 0.209 4.759 4.550 -0.000 0.000 0.288 156 Y C 2.251 178.164 175.900 0.021 0.000 1.112 156 Y CA 1.208 59.301 58.100 -0.011 0.000 1.104 156 Y CB -0.660 37.728 38.460 -0.120 0.000 1.016 156 Y HN 0.011 nan 8.280 nan 0.000 0.497 157 A N 0.877 123.641 122.820 -0.092 0.000 1.840 157 A HA -0.078 4.242 4.320 -0.000 0.000 0.214 157 A C 2.115 179.732 177.584 0.055 0.000 1.198 157 A CA 1.828 53.755 52.037 -0.183 0.000 0.608 157 A CB -1.035 17.785 19.000 -0.301 0.000 0.839 157 A HN 0.470 nan 8.150 nan 0.000 0.443 158 I N -0.141 120.518 120.570 0.147 0.000 2.090 158 I HA -0.196 3.974 4.170 -0.000 0.000 0.236 158 I C 2.442 178.641 176.117 0.138 0.000 1.064 158 I CA 2.022 63.455 61.300 0.221 0.000 1.324 158 I CB -1.643 36.545 38.000 0.314 0.000 1.044 158 I HN 0.365 nan 8.210 nan 0.000 0.399 159 E N 0.887 121.153 120.200 0.109 0.000 2.153 159 E HA -0.120 4.230 4.350 -0.000 0.000 0.194 159 E C 2.241 178.793 176.600 -0.081 0.000 0.988 159 E CA 1.236 57.608 56.400 -0.046 0.000 0.811 159 E CB -0.505 29.115 29.700 -0.133 0.000 0.746 159 E HN 0.492 nan 8.360 nan 0.000 0.466 160 G N 0.233 108.975 108.800 -0.097 0.000 2.433 160 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.216 160 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.216 160 G C 1.682 176.521 174.900 -0.102 0.000 1.186 160 G CA 1.026 46.010 45.100 -0.193 0.000 0.779 160 G HN 0.419 nan 8.290 nan 0.000 0.543 161 A N 0.179 123.016 122.820 0.029 0.000 1.902 161 A HA -0.003 4.317 4.320 -0.000 0.000 0.217 161 A C 2.529 180.123 177.584 0.017 0.000 1.181 161 A CA 2.466 54.569 52.037 0.109 0.000 0.623 161 A CB -1.000 18.182 19.000 0.302 0.000 0.818 161 A HN 0.305 nan 8.150 nan 0.000 0.443 162 T N -0.104 114.401 114.554 -0.083 0.000 2.720 162 T HA -0.094 4.256 4.350 -0.000 0.000 0.268 162 T C 1.956 176.186 174.700 -0.784 0.000 1.037 162 T CA 1.576 63.349 62.100 -0.546 0.000 1.144 162 T CB -0.683 68.094 68.868 -0.151 0.000 0.864 162 T HN 0.597 nan 8.240 nan 0.000 0.444 163 G N 0.971 109.540 108.800 -0.386 0.000 2.422 163 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.218 163 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.218 163 G C 1.490 176.225 174.900 -0.274 0.000 1.146 163 G CA 0.637 45.553 45.100 -0.307 0.000 0.769 163 G HN 0.504 nan 8.290 nan 0.000 0.547 164 E N -0.232 119.844 120.200 -0.207 0.000 2.046 164 E HA -0.075 4.275 4.350 -0.000 0.000 0.190 164 E C 2.317 178.874 176.600 -0.072 0.000 0.982 164 E CA 1.107 57.450 56.400 -0.095 0.000 0.800 164 E CB -0.273 29.412 29.700 -0.025 0.000 0.756 164 E HN 0.845 nan 8.360 nan 0.000 0.449 165 W N 1.038 122.249 121.300 -0.148 0.000 2.476 165 W HA -0.043 4.617 4.660 -0.000 0.000 0.281 165 W C 1.932 178.276 176.519 -0.292 0.000 1.230 165 W CA 1.050 58.190 57.345 -0.342 0.000 1.287 165 W CB -0.648 28.316 29.460 -0.828 0.000 1.108 165 W HN -0.005 nan 8.180 nan 0.000 0.567 166 S N 1.717 117.065 115.700 -0.585 0.000 2.402 166 S HA -0.026 4.444 4.470 -0.000 0.000 0.229 166 S C 2.162 176.688 174.600 -0.124 0.000 1.021 166 S CA 1.232 59.196 58.200 -0.393 0.000 0.974 166 S CB -0.847 61.965 63.200 -0.647 0.000 0.800 166 S HN 0.291 nan 8.310 nan 0.000 0.484 167 A N 1.762 124.505 122.820 -0.127 0.000 1.898 167 A HA 0.086 4.406 4.320 -0.000 0.000 0.216 167 A C 2.402 179.998 177.584 0.020 0.000 1.181 167 A CA 1.528 53.536 52.037 -0.047 0.000 0.620 167 A CB -1.141 17.831 19.000 -0.047 0.000 0.819 167 A HN 0.420 nan 8.150 nan 0.000 0.442 168 V N -0.281 119.664 119.914 0.051 0.000 2.287 168 V HA -0.256 3.864 4.120 -0.000 0.000 0.248 168 V C 2.564 178.733 176.094 0.125 0.000 1.053 168 V CA 2.118 64.477 62.300 0.099 0.000 1.027 168 V CB -0.867 31.041 31.823 0.142 0.000 0.646 168 V HN 0.367 nan 8.190 nan 0.000 0.447 169 V N -1.147 118.864 119.914 0.161 0.000 2.407 169 V HA -0.274 3.846 4.120 -0.000 0.000 0.248 169 V C 2.287 178.481 176.094 0.166 0.000 1.055 169 V CA 2.238 64.644 62.300 0.177 0.000 1.049 169 V CB -0.605 31.375 31.823 0.262 0.000 0.662 169 V HN 0.676 nan 8.190 nan 0.000 0.455 170 C N 0.128 119.504 119.300 0.127 0.000 2.673 170 C HA 0.027 4.487 4.460 -0.000 0.000 0.264 170 C C 3.047 178.090 174.990 0.087 0.000 1.304 170 C CA 0.412 59.499 59.018 0.114 0.000 1.727 170 C CB -0.951 26.821 27.740 0.054 0.000 1.932 170 C HN 0.757 nan 8.230 nan 0.000 0.563 171 S N 1.733 117.479 115.700 0.076 0.000 2.420 171 S HA -0.211 4.259 4.470 -0.000 0.000 0.237 171 S C 1.581 176.218 174.600 0.061 0.000 1.023 171 S CA 2.358 60.594 58.200 0.060 0.000 0.991 171 S CB -0.858 62.377 63.200 0.059 0.000 0.792 171 S HN 0.757 nan 8.310 nan 0.000 0.488 172 T N -3.993 110.608 114.554 0.078 0.000 3.023 172 T HA 0.547 4.897 4.350 -0.000 0.000 0.249 172 T C 1.775 176.515 174.700 0.068 0.000 1.050 172 T CA 0.783 62.923 62.100 0.068 0.000 1.088 172 T CB -0.152 68.760 68.868 0.072 0.000 0.946 172 T HN 1.224 nan 8.240 nan 0.000 0.480 173 G N 0.678 109.530 108.800 0.087 0.000 2.199 173 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.254 173 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.254 173 G C 1.003 175.954 174.900 0.085 0.000 0.982 173 G CA 0.349 45.497 45.100 0.080 0.000 0.632 173 G HN 0.548 nan 8.290 nan 0.000 0.529 174 V N 0.133 120.106 119.914 0.097 0.000 2.295 174 V HA -0.196 3.924 4.120 -0.000 0.000 0.246 174 V C 2.144 178.305 176.094 0.112 0.000 1.049 174 V CA 2.560 64.912 62.300 0.086 0.000 1.024 174 V CB -0.828 31.045 31.823 0.083 0.000 0.648 174 V HN 0.527 nan 8.190 nan 0.000 0.447 175 Y N 1.541 121.868 120.300 0.044 0.000 2.128 175 Y HA -0.249 4.301 4.550 -0.000 0.000 0.284 175 Y C 2.414 178.360 175.900 0.076 0.000 1.154 175 Y CA 1.398 59.531 58.100 0.054 0.000 1.149 175 Y CB -0.778 37.774 38.460 0.153 0.000 0.976 175 Y HN 0.150 nan 8.280 nan 0.000 0.505 176 A N 0.254 123.117 122.820 0.071 0.000 1.902 176 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 176 A C 2.187 179.799 177.584 0.047 0.000 1.181 176 A CA 2.248 54.344 52.037 0.098 0.000 0.623 176 A CB -1.418 17.636 19.000 0.090 0.000 0.818 176 A HN 0.568 nan 8.150 nan 0.000 0.443 177 E N -0.356 119.841 120.200 -0.005 0.000 2.204 177 E HA 0.065 4.415 4.350 -0.000 0.000 0.195 177 E C 2.085 178.629 176.600 -0.093 0.000 0.990 177 E CA 1.679 58.064 56.400 -0.025 0.000 0.821 177 E CB -1.044 28.650 29.700 -0.010 0.000 0.750 177 E HN 1.008 nan 8.360 nan 0.000 0.477 178 A N -0.535 122.149 122.820 -0.227 0.000 2.067 178 A HA 0.340 4.660 4.320 -0.000 0.000 0.219 178 A C 0.679 177.981 177.584 -0.471 0.000 1.158 178 A CA 0.318 52.136 52.037 -0.366 0.000 0.661 178 A CB -0.234 18.474 19.000 -0.486 0.000 0.801 178 A HN 0.367 nan 8.150 nan 0.000 0.452 179 F N -0.530 119.324 119.950 -0.159 0.000 2.378 179 F HA 0.566 5.093 4.527 -0.000 0.000 0.325 179 F C 0.931 176.671 175.800 -0.101 0.000 1.097 179 F CA -0.933 56.975 58.000 -0.154 0.000 1.079 179 F CB 0.839 39.726 39.000 -0.189 0.000 1.240 179 F HN 0.104 nan 8.300 nan 0.000 0.519 180 A N 1.384 124.281 122.820 0.129 0.000 2.488 180 A HA 0.443 4.763 4.320 -0.000 0.000 0.249 180 A C 1.302 178.912 177.584 0.043 0.000 1.083 180 A CA 0.242 52.310 52.037 0.053 0.000 0.768 180 A CB -0.383 18.638 19.000 0.035 0.000 1.017 180 A HN 1.014 nan 8.150 nan 0.000 0.496 181 E N 1.877 122.090 120.200 0.021 0.000 2.086 181 E HA -0.246 4.104 4.350 -0.000 0.000 0.200 181 E C 2.013 178.613 176.600 0.001 0.000 1.012 181 E CA 3.063 59.469 56.400 0.010 0.000 0.812 181 E CB -1.453 28.249 29.700 0.004 0.000 0.743 181 E HN 1.189 nan 8.360 nan 0.000 0.453 182 E N 0.142 120.342 120.200 0.000 0.000 2.085 182 E HA -0.161 4.189 4.350 -0.000 0.000 0.194 182 E C 2.283 178.875 176.600 -0.014 0.000 0.994 182 E CA 2.537 58.934 56.400 -0.005 0.000 0.801 182 E CB -1.079 28.620 29.700 -0.002 0.000 0.743 182 E HN 0.945 nan 8.360 nan 0.000 0.453 183 T N -3.553 110.990 114.554 -0.017 0.000 3.054 183 T HA 0.237 4.587 4.350 -0.000 0.000 0.255 183 T C 1.827 176.474 174.700 -0.088 0.000 1.035 183 T CA 0.335 62.410 62.100 -0.042 0.000 0.941 183 T CB 0.352 69.199 68.868 -0.034 0.000 1.026 183 T HN 0.333 nan 8.240 nan 0.000 0.533 184 R N 1.618 122.079 120.500 -0.064 0.000 2.094 184 R HA -0.099 4.241 4.340 -0.000 0.000 0.239 184 R C 2.260 178.466 176.300 -0.157 0.000 1.137 184 R CA 1.621 57.665 56.100 -0.094 0.000 0.943 184 R CB -0.133 30.157 30.300 -0.017 0.000 0.850 184 R HN 0.313 nan 8.270 nan 0.000 0.433 185 K N 0.349 120.683 120.400 -0.109 0.000 2.063 185 K HA -0.187 4.133 4.320 -0.000 0.000 0.208 185 K C 2.120 178.628 176.600 -0.155 0.000 1.048 185 K CA 1.091 57.306 56.287 -0.120 0.000 0.928 185 K CB -0.212 32.238 32.500 -0.083 0.000 0.713 185 K HN 0.166 nan 8.250 nan 0.000 0.442 186 K N 1.061 121.385 120.400 -0.126 0.000 2.097 186 K HA -0.041 4.279 4.320 -0.000 0.000 0.206 186 K C 0.902 177.422 176.600 -0.134 0.000 1.049 186 K CA 0.667 56.894 56.287 -0.101 0.000 0.933 186 K CB 0.103 32.574 32.500 -0.049 0.000 0.717 186 K HN 0.016 nan 8.250 nan 0.000 0.442 190 W N 2.167 123.302 121.300 -0.275 0.000 2.335 190 W HA -0.044 4.616 4.660 -0.000 0.000 0.311 190 W C 1.342 177.762 176.519 -0.165 0.000 1.213 190 W CA 2.338 59.640 57.345 -0.071 0.000 1.274 190 W CB -0.080 29.470 29.460 0.150 0.000 1.148 190 W HN 0.150 nan 8.180 nan 0.000 0.498 191 L N 0.810 121.992 121.223 -0.070 0.000 2.056 191 L HA -0.113 4.227 4.340 -0.000 0.000 0.207 191 L C 2.317 179.064 176.870 -0.204 0.000 1.078 191 L CA 1.421 56.166 54.840 -0.158 0.000 0.749 191 L CB -1.746 40.168 42.059 -0.241 0.000 0.901 191 L HN -0.092 nan 8.230 nan 0.000 0.433 195 A N 1.122 123.812 122.820 -0.217 0.000 1.972 195 A HA 0.480 4.800 4.320 -0.000 0.000 0.219 195 A C 1.445 178.956 177.584 -0.122 0.000 1.467 195 A CA 1.994 53.935 52.037 -0.161 0.000 0.631 195 A CB -0.980 17.947 19.000 -0.122 0.000 1.143 195 A HN 0.686 nan 8.150 nan 0.000 0.502 200 A N 0.544 123.533 122.820 0.281 0.000 2.132 200 A HA 0.186 4.506 4.320 -0.000 0.000 0.213 200 A C 1.692 179.530 177.584 0.423 0.000 1.154 200 A CA 1.928 54.192 52.037 0.378 0.000 0.753 200 A CB -0.657 18.498 19.000 0.259 0.000 0.826 200 A HN 0.999 nan 8.150 nan 0.000 0.469 201 H N 1.329 120.564 119.070 0.276 0.000 2.292 201 H HA -0.149 4.407 4.556 -0.000 0.000 0.292 201 H C -0.612 174.880 175.328 0.273 0.000 1.100 201 H CA 2.884 59.142 56.048 0.351 0.000 1.238 201 H CB -0.401 29.514 29.762 0.256 0.000 1.355 201 H HN 0.382 nan 8.280 nan 0.000 0.484 202 P HA -0.173 nan 4.420 nan 0.000 0.217 202 P C 0.922 178.198 177.300 -0.039 0.000 1.150 202 P CA 1.624 64.749 63.100 0.041 0.000 0.832 202 P CB -0.395 31.131 31.700 -0.290 0.000 0.787 203 W N 1.222 122.603 121.300 0.135 0.000 2.381 203 W HA -0.052 4.608 4.660 0.000 0.000 0.301 203 W C 2.531 179.062 176.519 0.020 0.000 1.205 203 W CA 0.802 58.191 57.345 0.073 0.000 1.285 203 W CB -0.854 28.680 29.460 0.123 0.000 1.133 203 W HN 0.038 nan 8.180 nan 0.000 0.521 204 E N 0.079 120.416 120.200 0.229 0.000 2.110 204 E HA -0.196 4.154 4.350 -0.000 0.000 0.193 204 E C 2.306 178.700 176.600 -0.343 0.000 0.988 204 E CA 1.262 57.668 56.400 0.010 0.000 0.804 204 E CB -0.424 29.346 29.700 0.116 0.000 0.745 204 E HN 0.263 nan 8.360 nan 0.000 0.458 205 A N 1.068 123.641 122.820 -0.412 0.000 1.930 205 A HA -0.134 4.186 4.320 -0.000 0.000 0.217 205 A C 2.123 179.532 177.584 -0.292 0.000 1.175 205 A CA 0.771 52.491 52.037 -0.529 0.000 0.627 205 A CB -0.412 18.397 19.000 -0.318 0.000 0.815 205 A HN 0.181 nan 8.150 nan 0.000 0.443 206 L N 0.230 121.327 121.223 -0.209 0.000 2.017 206 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 206 L C 2.283 179.004 176.870 -0.248 0.000 1.073 206 L CA 2.577 57.182 54.840 -0.392 0.000 0.745 206 L CB -0.732 40.953 42.059 -0.623 0.000 0.894 206 L HN 0.617 nan 8.230 nan 0.000 0.432 207 E N -0.452 119.740 120.200 -0.013 0.000 2.058 207 E HA -0.269 4.081 4.350 -0.000 0.000 0.194 207 E C 2.278 178.969 176.600 0.151 0.000 0.997 207 E CA 1.991 58.570 56.400 0.298 0.000 0.801 207 E CB -0.238 29.669 29.700 0.345 0.000 0.746 207 E HN 0.594 nan 8.360 nan 0.000 0.450 208 I N 0.633 121.178 120.570 -0.040 0.000 2.163 208 I HA -0.313 3.857 4.170 -0.000 0.000 0.243 208 I C 2.388 178.486 176.117 -0.033 0.000 1.085 208 I CA 1.096 62.353 61.300 -0.071 0.000 1.347 208 I CB -0.223 37.621 38.000 -0.260 0.000 1.044 208 I HN 0.198 nan 8.210 nan 0.000 0.408 209 I N -0.131 120.384 120.570 -0.092 0.000 2.208 209 I HA -0.357 3.813 4.170 -0.000 0.000 0.245 209 I C 2.570 178.707 176.117 0.034 0.000 1.097 209 I CA 1.329 62.590 61.300 -0.064 0.000 1.363 209 I CB -0.453 37.469 38.000 -0.129 0.000 1.051 209 I HN 0.363 nan 8.210 nan 0.000 0.413 210 C N -0.059 119.258 119.300 0.028 0.000 2.457 210 C HA -0.102 4.358 4.460 -0.000 0.000 0.278 210 C C 2.958 178.064 174.990 0.194 0.000 1.309 210 C CA 1.354 60.386 59.018 0.024 0.000 1.735 210 C CB -1.078 26.391 27.740 -0.452 0.000 1.992 210 C HN 0.511 nan 8.230 nan 0.000 0.493 211 T N 1.328 116.077 114.554 0.325 0.000 2.904 211 T HA -0.029 4.321 4.350 -0.000 0.000 0.267 211 T C 1.711 176.596 174.700 0.309 0.000 1.059 211 T CA 0.972 63.307 62.100 0.391 0.000 1.137 211 T CB -0.176 68.877 68.868 0.310 0.000 0.879 211 T HN 0.450 nan 8.240 nan 0.000 0.467 212 L N 1.245 122.559 121.223 0.152 0.000 2.044 212 L HA -0.044 4.296 4.340 -0.000 0.000 0.205 212 L C 2.793 179.623 176.870 -0.067 0.000 1.075 212 L CA 1.078 55.904 54.840 -0.025 0.000 0.747 212 L CB -0.582 41.428 42.059 -0.081 0.000 0.903 212 L HN 0.242 nan 8.230 nan 0.000 0.435 213 V N -2.899 117.007 119.914 -0.013 0.000 2.788 213 V HA 0.380 4.500 4.120 -0.000 0.000 0.251 213 V C 1.122 177.204 176.094 -0.020 0.000 1.068 213 V CA 0.414 62.660 62.300 -0.090 0.000 1.090 213 V CB -0.974 30.710 31.823 -0.231 0.000 0.710 213 V HN 0.528 nan 8.190 nan 0.000 0.467 214 G N 0.770 109.654 108.800 0.139 0.000 2.725 214 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.220 214 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.220 214 G C 0.113 175.184 174.900 0.286 0.000 1.357 214 G CA 0.219 45.447 45.100 0.215 0.000 0.866 214 G HN 0.319 nan 8.290 nan 0.000 0.548 215 N N 0.139 119.011 118.700 0.287 0.000 2.376 215 N HA -0.011 4.729 4.740 -0.000 0.000 0.177 215 N C 0.955 176.612 175.510 0.245 0.000 1.024 215 N CA 1.146 54.402 53.050 0.343 0.000 0.893 215 N CB 0.111 38.758 38.487 0.267 0.000 0.980 215 N HN 0.503 nan 8.380 nan 0.000 0.439 216 K N 1.328 121.772 120.400 0.072 0.000 2.961 216 K HA 0.266 4.586 4.320 -0.000 0.000 0.187 216 K C -2.454 174.057 176.600 -0.148 0.000 1.110 216 K CA -1.181 55.096 56.287 -0.017 0.000 0.968 216 K CB 1.493 34.004 32.500 0.018 0.000 1.287 216 K HN 0.091 nan 8.250 nan 0.000 0.578 217 P HA 0.041 nan 4.420 nan 0.000 0.277 217 P C -0.062 177.060 177.300 -0.296 0.000 1.240 217 P CA -0.383 62.479 63.100 -0.397 0.000 0.798 217 P CB 1.112 32.370 31.700 -0.736 0.000 0.979 218 S N 1.118 116.689 115.700 -0.215 0.000 2.569 218 S HA 0.037 4.507 4.470 -0.000 0.000 0.274 218 S C 1.532 176.037 174.600 -0.157 0.000 1.353 218 S CA -0.439 57.672 58.200 -0.149 0.000 1.023 218 S CB -0.122 63.011 63.200 -0.113 0.000 0.876 218 S HN 0.383 nan 8.310 nan 0.000 0.540 219 L N 0.898 122.059 121.223 -0.103 0.000 2.131 219 L HA -0.138 4.202 4.340 -0.000 0.000 0.210 219 L C 3.092 179.914 176.870 -0.081 0.000 1.092 219 L CA 1.543 56.334 54.840 -0.082 0.000 0.759 219 L CB -0.601 41.430 42.059 -0.047 0.000 0.903 219 L HN 0.847 nan 8.230 nan 0.000 0.435 220 Q N 0.318 120.072 119.800 -0.077 0.000 2.050 220 Q HA -0.252 4.088 4.340 -0.000 0.000 0.202 220 Q C 2.304 178.252 176.000 -0.086 0.000 0.980 220 Q CA 1.741 57.504 55.803 -0.067 0.000 0.840 220 Q CB -0.109 28.595 28.738 -0.056 0.000 0.898 220 Q HN 0.398 nan 8.270 nan 0.000 0.424 221 L N 1.087 122.234 121.223 -0.126 0.000 2.093 221 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 221 L C 2.227 178.984 176.870 -0.187 0.000 1.085 221 L CA 1.762 56.506 54.840 -0.160 0.000 0.755 221 L CB -0.502 41.431 42.059 -0.210 0.000 0.904 221 L HN 0.224 nan 8.230 nan 0.000 0.435 222 Q N -0.715 118.956 119.800 -0.216 0.000 2.050 222 Q HA -0.180 4.160 4.340 -0.000 0.000 0.202 222 Q C 2.258 178.220 176.000 -0.063 0.000 0.980 222 Q CA 1.753 57.449 55.803 -0.179 0.000 0.840 222 Q CB -0.339 28.314 28.738 -0.142 0.000 0.898 222 Q HN 0.700 nan 8.270 nan 0.000 0.424 223 A N 0.964 123.752 122.820 -0.053 0.000 1.902 223 A HA -0.245 4.075 4.320 -0.000 0.000 0.217 223 A C 1.888 179.457 177.584 -0.025 0.000 1.181 223 A CA 1.542 53.563 52.037 -0.027 0.000 0.623 223 A CB -0.505 18.478 19.000 -0.028 0.000 0.818 223 A HN 0.404 nan 8.150 nan 0.000 0.443 224 E N -0.264 119.915 120.200 -0.036 0.000 2.077 224 E HA -0.165 4.185 4.350 -0.000 0.000 0.193 224 E C 1.956 178.555 176.600 -0.001 0.000 0.989 224 E CA 1.087 57.477 56.400 -0.017 0.000 0.800 224 E CB -0.178 29.505 29.700 -0.027 0.000 0.746 224 E HN 0.643 nan 8.360 nan 0.000 0.452 225 L N 0.266 121.476 121.223 -0.022 0.000 2.017 225 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 225 L C 2.899 179.782 176.870 0.021 0.000 1.073 225 L CA 1.358 56.198 54.840 -0.000 0.000 0.745 225 L CB -0.392 41.665 42.059 -0.004 0.000 0.894 225 L HN 0.120 nan 8.230 nan 0.000 0.432 226 R N -0.029 120.485 120.500 0.023 0.000 2.073 226 R HA -0.195 4.145 4.340 -0.000 0.000 0.234 226 R C 2.297 178.593 176.300 -0.007 0.000 1.134 226 R CA 1.625 57.740 56.100 0.025 0.000 0.952 226 R CB -0.155 30.165 30.300 0.033 0.000 0.850 226 R HN 0.401 nan 8.270 nan 0.000 0.433 227 Q N -0.305 119.480 119.800 -0.025 0.000 2.084 227 Q HA -0.136 4.204 4.340 -0.000 0.000 0.202 227 Q C 2.173 178.110 176.000 -0.106 0.000 0.978 227 Q CA 1.587 57.346 55.803 -0.074 0.000 0.844 227 Q CB -0.113 28.581 28.738 -0.073 0.000 0.898 227 Q HN 0.481 nan 8.270 nan 0.000 0.426 228 A N 0.357 123.182 122.820 0.009 0.000 1.877 228 A HA -0.143 4.177 4.320 -0.000 0.000 0.216 228 A C 2.335 179.980 177.584 0.101 0.000 1.186 228 A CA 1.409 53.557 52.037 0.185 0.000 0.620 228 A CB -0.722 18.448 19.000 0.283 0.000 0.822 228 A HN 0.208 nan 8.150 nan 0.000 0.443 229 V N -0.230 119.680 119.914 -0.007 0.000 2.295 229 V HA -0.222 3.898 4.120 -0.000 0.000 0.246 229 V C 2.762 178.662 176.094 -0.322 0.000 1.049 229 V CA 2.481 64.685 62.300 -0.160 0.000 1.024 229 V CB -1.290 30.490 31.823 -0.070 0.000 0.648 229 V HN 0.615 nan 8.190 nan 0.000 0.447 230 T N -0.549 113.917 114.554 -0.147 0.000 2.746 230 T HA -0.252 4.098 4.350 -0.000 0.000 0.267 230 T C 1.958 176.544 174.700 -0.188 0.000 1.039 230 T CA 1.799 63.854 62.100 -0.075 0.000 1.142 230 T CB -0.217 68.625 68.868 -0.043 0.000 0.866 230 T HN 0.407 nan 8.240 nan 0.000 0.444 231 K N 0.795 120.969 120.400 -0.376 0.000 2.063 231 K HA -0.116 4.204 4.320 -0.000 0.000 0.208 231 K C 2.611 178.810 176.600 -0.668 0.000 1.048 231 K CA 1.490 57.314 56.287 -0.771 0.000 0.928 231 K CB -0.160 31.582 32.500 -1.263 0.000 0.713 231 K HN 0.179 nan 8.250 nan 0.000 0.442 232 S N -0.034 115.520 115.700 -0.243 0.000 2.356 232 S HA -0.145 4.325 4.470 -0.000 0.000 0.223 232 S C 1.790 176.472 174.600 0.137 0.000 1.032 232 S CA 1.296 59.549 58.200 0.088 0.000 1.005 232 S CB -0.412 62.887 63.200 0.166 0.000 0.867 232 S HN 0.301 nan 8.310 nan 0.000 0.449 233 Y N 2.051 122.397 120.300 0.076 0.000 2.181 233 Y HA -0.092 4.458 4.550 -0.000 0.000 0.288 233 Y C 2.354 178.326 175.900 0.121 0.000 1.146 233 Y CA 0.403 58.565 58.100 0.104 0.000 1.164 233 Y CB -1.123 37.379 38.460 0.070 0.000 0.982 233 Y HN 0.187 nan 8.280 nan 0.000 0.515 234 D N -1.352 119.156 120.400 0.179 0.000 2.117 234 D HA -0.154 4.486 4.640 -0.000 0.000 0.197 234 D C 0.706 177.174 176.300 0.280 0.000 0.987 234 D CA 1.017 55.111 54.000 0.157 0.000 0.829 234 D CB -0.487 40.295 40.800 -0.029 0.000 0.961 234 D HN 0.081 nan 8.370 nan 0.000 0.460 238 L N 0.362 121.645 121.223 0.099 0.000 2.083 238 L HA -0.144 4.196 4.340 -0.000 0.000 0.209 238 L C 2.151 179.002 176.870 -0.032 0.000 1.083 238 L CA 2.116 56.957 54.840 0.001 0.000 0.752 238 L CB -0.618 41.533 42.059 0.154 0.000 0.899 238 L HN 0.376 nan 8.230 nan 0.000 0.433 239 F N 0.692 120.591 119.950 -0.086 0.000 2.095 239 F HA -0.243 4.284 4.527 -0.000 0.000 0.298 239 F C 2.162 177.842 175.800 -0.201 0.000 1.104 239 F CA 1.618 59.546 58.000 -0.119 0.000 1.232 239 F CB -0.187 38.769 39.000 -0.073 0.000 0.987 239 F HN -0.130 nan 8.300 nan 0.000 0.475 240 L N -0.081 121.132 121.223 -0.016 0.000 2.046 240 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 240 L C 2.549 179.175 176.870 -0.407 0.000 1.077 240 L CA 1.265 55.889 54.840 -0.360 0.000 0.747 240 L CB -0.791 40.736 42.059 -0.888 0.000 0.896 240 L HN 0.086 nan 8.230 nan 0.000 0.432 241 E N -0.033 119.938 120.200 -0.383 0.000 2.110 241 E HA -0.228 4.122 4.350 -0.000 0.000 0.193 241 E C 2.253 178.735 176.600 -0.197 0.000 0.988 241 E CA 0.916 57.163 56.400 -0.255 0.000 0.804 241 E CB -0.112 29.366 29.700 -0.370 0.000 0.745 241 E HN 0.208 nan 8.360 nan 0.000 0.458 242 R N 0.650 121.009 120.500 -0.234 0.000 2.075 242 R HA -0.033 4.307 4.340 -0.000 0.000 0.232 242 R C 2.339 178.489 176.300 -0.251 0.000 1.126 242 R CA 1.260 57.222 56.100 -0.230 0.000 0.963 242 R CB -0.969 29.171 30.300 -0.266 0.000 0.858 242 R HN 0.155 nan 8.270 nan 0.000 0.435 243 C N -0.348 118.763 119.300 -0.316 0.000 2.432 243 C HA 0.038 4.498 4.460 -0.000 0.000 0.277 243 C C 2.566 177.455 174.990 -0.170 0.000 1.249 243 C CA 0.605 59.462 59.018 -0.268 0.000 1.725 243 C CB -0.882 26.697 27.740 -0.268 0.000 2.028 243 C HN 0.539 nan 8.230 nan 0.000 0.477 244 I N 0.518 121.006 120.570 -0.138 0.000 2.676 244 I HA -0.189 3.981 4.170 -0.000 0.000 0.259 244 I C 2.815 178.886 176.117 -0.078 0.000 1.194 244 I CA 0.952 62.203 61.300 -0.081 0.000 1.473 244 I CB -0.215 37.782 38.000 -0.005 0.000 1.096 244 I HN 0.345 nan 8.210 nan 0.000 0.443 245 Q N -0.125 119.619 119.800 -0.093 0.000 2.167 245 Q HA -0.058 4.282 4.340 -0.000 0.000 0.202 245 Q C 1.257 177.211 176.000 -0.077 0.000 0.970 245 Q CA 0.767 56.522 55.803 -0.080 0.000 0.855 245 Q CB -0.501 28.185 28.738 -0.088 0.000 0.911 245 Q HN 0.434 nan 8.270 nan 0.000 0.438 246 L N 0.000 121.168 121.223 -0.091 0.000 2.949 246 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 246 L CA 0.000 54.790 54.840 -0.084 0.000 0.813 246 L CB 0.000 41.999 42.059 -0.101 0.000 0.961 246 L HN 0.000 nan 8.230 nan 0.000 0.502