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 2d2c_1_B DATA FIRST_RESID 18 DATA SEQUENCE LAKGMGHNYY GEPAWPNDLL YVFPVVIMGT FACIVALSVL DPAMVGEPAN DATA SEQUENCE PFATPLEILP EWYLYPVFQI LRSLPNKLLG VLLMASVPLG LILVPFIENV DATA SEQUENCE NKFQNPFRRP VATTIFLFGT LVTIWLGIGA ALPLDKT 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 18 L HA 0.000 nan 4.340 nan 0.000 0.249 18 L C 0.000 176.888 176.870 0.030 0.000 1.165 18 L CA 0.000 54.853 54.840 0.022 0.000 0.813 18 L CB 0.000 42.064 42.059 0.009 0.000 0.961 19 A N 0.900 123.738 122.820 0.030 0.000 2.586 19 A HA 0.408 4.728 4.320 0.000 0.000 0.231 19 A C 0.340 177.941 177.584 0.028 0.000 1.055 19 A CA 0.438 52.493 52.037 0.032 0.000 0.756 19 A CB -0.150 18.867 19.000 0.028 0.000 0.988 19 A HN 0.714 nan 8.150 nan 0.000 0.509 20 K N 0.380 120.798 120.400 0.029 0.000 2.240 20 K HA 0.556 4.876 4.320 0.000 0.000 0.237 20 K C 1.210 177.832 176.600 0.036 0.000 1.027 20 K CA 0.118 56.420 56.287 0.025 0.000 0.937 20 K CB 1.276 33.784 32.500 0.013 0.000 1.171 20 K HN 0.722 nan 8.250 nan 0.000 0.479 21 G N -0.171 108.652 108.800 0.038 0.000 2.659 21 G HA2 0.067 4.027 3.960 0.000 0.000 0.197 21 G HA3 0.067 4.027 3.960 0.000 0.000 0.197 21 G C -0.070 174.898 174.900 0.113 0.000 1.099 21 G CA -0.127 45.020 45.100 0.079 0.000 0.759 21 G HN 0.396 nan 8.290 nan 0.000 0.715 22 M N 1.389 120.999 119.600 0.017 0.000 2.188 22 M HA 0.491 4.971 4.480 0.000 0.000 0.357 22 M C 1.144 177.276 176.300 -0.281 0.000 1.204 22 M CA 1.012 56.264 55.300 -0.080 0.000 1.095 22 M CB 1.259 33.840 32.600 -0.032 0.000 1.604 22 M HN 0.448 nan 8.290 nan 0.000 0.464 23 G N 2.594 110.950 108.800 -0.739 0.000 2.604 23 G HA2 -0.272 3.688 3.960 0.000 0.000 0.205 23 G HA3 -0.272 3.688 3.960 0.000 0.000 0.205 23 G C -0.183 174.233 174.900 -0.807 0.000 1.186 23 G CA 0.333 45.088 45.100 -0.576 0.000 0.753 23 G HN 1.441 nan 8.290 nan 0.000 0.526 24 H N 1.795 120.882 119.070 0.029 0.000 2.166 24 H HA -0.127 4.429 4.556 0.000 0.000 0.323 24 H C 0.642 175.987 175.328 0.029 0.000 0.936 24 H CA 1.184 57.246 56.048 0.023 0.000 1.073 24 H CB -2.269 27.500 29.762 0.012 0.000 1.592 24 H HN 0.667 nan 8.280 nan 0.000 0.346 25 N N -0.530 118.244 118.700 0.123 0.000 2.607 25 N HA 0.132 4.872 4.740 0.000 0.000 0.284 25 N C 0.933 176.527 175.510 0.139 0.000 1.365 25 N CA 0.113 53.253 53.050 0.149 0.000 0.862 25 N CB 0.122 38.693 38.487 0.139 0.000 1.107 25 N HN 0.301 nan 8.380 nan 0.000 0.463 26 Y N 0.239 120.520 120.300 -0.031 0.000 2.763 26 Y HA 0.249 4.799 4.550 0.000 0.000 0.230 26 Y C 0.217 175.973 175.900 -0.239 0.000 1.030 26 Y CA 0.527 58.486 58.100 -0.235 0.000 1.462 26 Y CB -0.441 37.747 38.460 -0.454 0.000 1.299 26 Y HN 0.317 nan 8.280 nan 0.000 0.491 27 Y N 1.654 122.072 120.300 0.196 0.000 2.827 27 Y HA 0.571 5.121 4.550 0.000 0.000 0.373 27 Y C 0.723 176.639 175.900 0.025 0.000 1.198 27 Y CA -0.449 57.668 58.100 0.027 0.000 1.589 27 Y CB -0.187 38.176 38.460 -0.161 0.000 1.682 27 Y HN 0.152 nan 8.280 nan 0.000 0.506 28 G N 0.174 109.075 108.800 0.168 0.000 2.849 28 G HA2 0.450 4.410 3.960 0.000 0.000 0.174 28 G HA3 0.450 4.410 3.960 0.000 0.000 0.174 28 G C -0.534 174.413 174.900 0.077 0.000 1.370 28 G CA -0.660 44.504 45.100 0.107 0.000 1.040 28 G HN 0.138 nan 8.290 nan 0.000 0.582 29 E N 1.133 121.368 120.200 0.058 0.000 2.186 29 E HA 0.240 4.590 4.350 0.000 0.000 0.255 29 E C -1.467 175.165 176.600 0.054 0.000 0.881 29 E CA -1.527 54.905 56.400 0.053 0.000 0.752 29 E CB 2.478 32.204 29.700 0.043 0.000 1.176 29 E HN 0.250 nan 8.360 nan 0.000 0.421 30 P HA 0.063 nan 4.420 nan 0.000 0.206 30 P C 0.012 177.357 177.300 0.074 0.000 1.209 30 P CA 0.591 63.727 63.100 0.062 0.000 0.923 30 P CB 0.590 32.328 31.700 0.063 0.000 0.761 31 A N -4.155 118.729 122.820 0.106 0.000 2.536 31 A HA 0.578 4.898 4.320 0.000 0.000 0.293 31 A C -0.842 176.909 177.584 0.279 0.000 1.119 31 A CA 0.192 52.312 52.037 0.139 0.000 0.654 31 A CB -0.282 18.772 19.000 0.090 0.000 1.291 31 A HN 0.376 nan 8.150 nan 0.000 0.439 32 W N -1.404 119.903 121.300 0.011 0.000 0.336 32 W HA -0.137 4.523 4.660 0.000 0.000 0.216 32 W C -1.811 174.712 176.519 0.007 0.000 0.921 32 W CA 1.172 58.524 57.345 0.012 0.000 0.328 32 W CB -2.157 27.315 29.460 0.020 0.000 1.915 32 W HN 0.966 nan 8.180 nan 0.000 0.985 33 P HA -0.242 nan 4.420 nan 0.000 0.275 33 P C 0.268 177.690 177.300 0.204 0.000 1.453 33 P CA 2.151 65.377 63.100 0.211 0.000 1.100 33 P CB -0.226 31.563 31.700 0.149 0.000 0.602 34 N N 1.505 120.237 118.700 0.053 0.000 1.109 34 N HA -0.292 4.448 4.740 0.000 0.000 0.118 34 N C -0.813 174.706 175.510 0.015 0.000 0.684 34 N CA 2.426 55.492 53.050 0.025 0.000 0.843 34 N CB -1.191 37.346 38.487 0.083 0.000 1.169 34 N HN 0.744 nan 8.380 nan 0.000 0.616 35 D N 0.210 120.703 120.400 0.155 0.000 3.218 35 D HA -0.187 4.453 4.640 0.000 0.000 0.196 35 D C 0.564 176.935 176.300 0.118 0.000 1.258 35 D CA 1.051 55.191 54.000 0.233 0.000 0.628 35 D CB -0.629 40.343 40.800 0.288 0.000 0.955 35 D HN 0.433 nan 8.370 nan 0.000 0.404 36 L N -1.022 120.140 121.223 -0.102 0.000 3.923 36 L HA 0.101 4.441 4.340 0.000 0.000 0.374 36 L C 1.369 177.956 176.870 -0.472 0.000 1.137 36 L CA 0.204 54.877 54.840 -0.279 0.000 1.351 36 L CB 0.388 42.120 42.059 -0.545 0.000 1.720 36 L HN 0.118 nan 8.230 nan 0.000 0.634 37 L N -0.619 120.259 121.223 -0.576 0.000 2.591 37 L HA 0.131 4.471 4.340 0.000 0.000 0.228 37 L C -0.099 176.208 176.870 -0.939 0.000 1.133 37 L CA 0.456 54.747 54.840 -0.914 0.000 0.880 37 L CB -0.304 41.190 42.059 -0.943 0.000 1.033 37 L HN 0.223 nan 8.230 nan 0.000 0.450 38 Y N -1.133 119.116 120.300 -0.086 0.000 2.577 38 Y HA 0.326 4.876 4.550 0.000 0.000 0.307 38 Y C 0.658 176.580 175.900 0.037 0.000 0.940 38 Y CA -0.339 57.758 58.100 -0.005 0.000 1.132 38 Y CB 0.520 38.976 38.460 -0.007 0.000 1.184 38 Y HN -0.065 nan 8.280 nan 0.000 0.611 39 V N -4.620 115.365 119.914 0.117 0.000 3.034 39 V HA 0.028 4.148 4.120 0.000 0.000 0.243 39 V C 0.932 177.154 176.094 0.213 0.000 1.717 39 V CA 0.095 62.488 62.300 0.154 0.000 1.035 39 V CB -0.616 31.305 31.823 0.163 0.000 0.973 39 V HN 0.069 nan 8.190 nan 0.000 0.404 40 F N 2.897 122.800 119.950 -0.078 0.000 2.095 40 F HA 0.159 4.686 4.527 0.000 0.000 0.298 40 F C 0.062 175.821 175.800 -0.068 0.000 1.104 40 F CA 2.028 59.972 58.000 -0.093 0.000 1.232 40 F CB -1.954 36.960 39.000 -0.143 0.000 0.987 40 F HN 0.283 nan 8.300 nan 0.000 0.475 41 P HA -0.117 nan 4.420 nan 0.000 0.219 41 P C 2.000 179.346 177.300 0.077 0.000 1.146 41 P CA 1.384 64.526 63.100 0.070 0.000 0.808 41 P CB -0.095 31.624 31.700 0.032 0.000 0.779 42 V N -0.195 119.774 119.914 0.092 0.000 2.515 42 V HA -0.165 3.955 4.120 0.000 0.000 0.250 42 V C 2.722 178.851 176.094 0.058 0.000 1.058 42 V CA 1.413 63.760 62.300 0.077 0.000 1.064 42 V CB -0.939 30.937 31.823 0.088 0.000 0.675 42 V HN -0.047 nan 8.190 nan 0.000 0.461 43 V N 0.081 120.026 119.914 0.052 0.000 2.238 43 V HA -0.223 3.897 4.120 0.000 0.000 0.235 43 V C 2.116 178.214 176.094 0.008 0.000 1.037 43 V CA 2.039 64.338 62.300 -0.002 0.000 0.991 43 V CB -0.693 31.075 31.823 -0.093 0.000 0.638 43 V HN 0.348 nan 8.190 nan 0.000 0.457 44 I N -0.340 120.228 120.570 -0.004 0.000 2.889 44 I HA -0.519 3.651 4.170 0.000 0.000 0.209 44 I C 2.627 178.794 176.117 0.084 0.000 0.878 44 I CA 2.783 64.094 61.300 0.017 0.000 1.175 44 I CB -0.626 37.389 38.000 0.025 0.000 0.900 44 I HN 0.339 nan 8.210 nan 0.000 0.357 45 M N 0.153 119.815 119.600 0.103 0.000 2.110 45 M HA -0.205 4.275 4.480 0.000 0.000 0.257 45 M C 2.423 178.787 176.300 0.108 0.000 1.071 45 M CA 2.410 57.794 55.300 0.139 0.000 1.096 45 M CB -1.208 31.443 32.600 0.085 0.000 1.300 45 M HN 0.545 nan 8.290 nan 0.000 0.411 46 G N -0.422 108.413 108.800 0.059 0.000 2.485 46 G HA2 -0.189 3.771 3.960 0.000 0.000 0.221 46 G HA3 -0.189 3.771 3.960 0.000 0.000 0.221 46 G C 1.229 176.159 174.900 0.050 0.000 1.115 46 G CA 1.591 46.712 45.100 0.037 0.000 0.751 46 G HN 0.542 nan 8.290 nan 0.000 0.567 47 T N -0.272 114.322 114.554 0.067 0.000 3.144 47 T HA 0.229 4.579 4.350 0.000 0.000 0.249 47 T C 1.135 175.920 174.700 0.140 0.000 1.089 47 T CA -0.169 61.968 62.100 0.063 0.000 0.989 47 T CB 0.148 69.023 68.868 0.012 0.000 0.992 47 T HN 0.229 nan 8.240 nan 0.000 0.540 48 F N 2.482 122.417 119.950 -0.024 0.000 2.484 48 F HA 0.548 5.075 4.527 0.000 0.000 0.268 48 F C 2.313 178.101 175.800 -0.019 0.000 0.965 48 F CA -0.101 57.886 58.000 -0.023 0.000 1.119 48 F CB -1.017 37.971 39.000 -0.019 0.000 1.153 48 F HN 0.157 nan 8.300 nan 0.000 0.689 49 A N 1.148 123.921 122.820 -0.077 0.000 1.888 49 A HA -0.430 3.890 4.320 0.000 0.000 0.249 49 A C 2.414 179.952 177.584 -0.077 0.000 2.120 49 A CA 3.235 55.138 52.037 -0.223 0.000 0.772 49 A CB -1.921 17.000 19.000 -0.132 0.000 0.844 49 A HN 0.655 nan 8.150 nan 0.000 0.525 50 C N -1.329 117.976 119.300 0.009 0.000 2.386 50 C HA -0.152 4.308 4.460 0.000 0.000 0.279 50 C C 2.419 177.434 174.990 0.042 0.000 1.208 50 C CA 1.199 60.228 59.018 0.020 0.000 1.747 50 C CB -1.686 26.071 27.740 0.028 0.000 2.046 50 C HN 0.656 nan 8.230 nan 0.000 0.453 51 I N 1.303 121.931 120.570 0.097 0.000 2.479 51 I HA -0.185 3.985 4.170 0.000 0.000 0.258 51 I C 2.144 178.321 176.117 0.099 0.000 1.165 51 I CA 1.331 62.691 61.300 0.099 0.000 1.422 51 I CB -0.888 37.192 38.000 0.134 0.000 1.087 51 I HN 0.213 nan 8.210 nan 0.000 0.441 52 V N 0.457 120.427 119.914 0.093 0.000 2.251 52 V HA -0.183 3.937 4.120 0.000 0.000 0.233 52 V C 2.659 178.749 176.094 -0.007 0.000 1.041 52 V CA 1.593 63.909 62.300 0.027 0.000 1.000 52 V CB -1.541 30.206 31.823 -0.128 0.000 0.643 52 V HN 0.429 nan 8.190 nan 0.000 0.460 53 A N 0.525 123.324 122.820 -0.036 0.000 1.909 53 A HA -0.285 4.035 4.320 0.000 0.000 0.221 53 A C 2.192 179.766 177.584 -0.017 0.000 1.223 53 A CA 2.781 54.800 52.037 -0.031 0.000 0.658 53 A CB -1.075 17.904 19.000 -0.035 0.000 0.831 53 A HN 0.576 nan 8.150 nan 0.000 0.462 54 L N -0.728 120.490 121.223 -0.009 0.000 2.043 54 L HA -0.235 4.105 4.340 0.000 0.000 0.212 54 L C 2.818 179.679 176.870 -0.015 0.000 1.075 54 L CA 1.659 56.493 54.840 -0.010 0.000 0.752 54 L CB -1.079 40.977 42.059 -0.005 0.000 0.891 54 L HN 0.386 nan 8.230 nan 0.000 0.432 55 S N 0.126 115.821 115.700 -0.008 0.000 2.398 55 S HA -0.187 4.283 4.470 0.000 0.000 0.220 55 S C 2.031 176.622 174.600 -0.016 0.000 1.038 55 S CA 1.472 59.665 58.200 -0.012 0.000 1.080 55 S CB -0.546 62.657 63.200 0.004 0.000 1.039 55 S HN 0.149 nan 8.310 nan 0.000 0.419 56 V N 2.395 122.302 119.914 -0.013 0.000 2.250 56 V HA -0.312 3.808 4.120 0.000 0.000 0.250 56 V C 2.290 178.374 176.094 -0.017 0.000 1.039 56 V CA 2.361 64.652 62.300 -0.015 0.000 1.042 56 V CB -0.993 30.819 31.823 -0.018 0.000 0.673 56 V HN 0.436 nan 8.190 nan 0.000 0.477 57 L N -0.213 121.000 121.223 -0.017 0.000 2.085 57 L HA -0.215 4.125 4.340 0.000 0.000 0.218 57 L C 1.117 177.976 176.870 -0.019 0.000 1.080 57 L CA 2.046 56.876 54.840 -0.016 0.000 0.776 57 L CB -0.284 41.766 42.059 -0.015 0.000 0.891 57 L HN 0.572 nan 8.230 nan 0.000 0.437 58 D N -0.836 119.550 120.400 -0.024 0.000 2.378 58 D HA 0.218 4.858 4.640 0.000 0.000 0.265 58 D C -2.320 173.957 176.300 -0.039 0.000 1.229 58 D CA -2.206 51.774 54.000 -0.033 0.000 0.914 58 D CB 1.140 41.914 40.800 -0.044 0.000 1.140 58 D HN -0.080 nan 8.370 nan 0.000 0.516 59 P HA 0.391 nan 4.420 nan 0.000 0.302 59 P C -0.559 176.715 177.300 -0.044 0.000 1.301 59 P CA -0.474 62.607 63.100 -0.031 0.000 0.745 59 P CB 0.847 32.534 31.700 -0.022 0.000 1.331 60 A N -0.922 121.874 122.820 -0.039 0.000 2.312 60 A HA 0.867 5.187 4.320 0.000 0.000 0.310 60 A C -0.201 177.364 177.584 -0.031 0.000 1.139 60 A CA -0.585 51.424 52.037 -0.047 0.000 0.886 60 A CB 1.191 20.163 19.000 -0.046 0.000 1.350 60 A HN 0.527 nan 8.150 nan 0.000 0.479 61 M N -0.710 118.874 119.600 -0.027 0.000 2.924 61 M HA 0.316 4.796 4.480 0.000 0.000 0.271 61 M C 0.511 176.808 176.300 -0.005 0.000 1.280 61 M CA -0.362 54.930 55.300 -0.013 0.000 0.813 61 M CB 1.642 34.236 32.600 -0.010 0.000 1.658 61 M HN 0.831 nan 8.290 nan 0.000 0.467 62 V N -0.262 119.652 119.914 0.001 0.000 2.691 62 V HA 0.974 5.094 4.120 0.000 0.000 0.180 62 V C 0.519 176.621 176.094 0.014 0.000 1.156 62 V CA 0.873 63.177 62.300 0.008 0.000 1.342 62 V CB -0.596 31.232 31.823 0.008 0.000 0.916 62 V HN 1.209 nan 8.190 nan 0.000 0.475 63 G N -0.511 108.299 108.800 0.016 0.000 2.359 63 G HA2 0.087 4.047 3.960 0.000 0.000 0.314 63 G HA3 0.087 4.047 3.960 0.000 0.000 0.314 63 G C 0.044 174.957 174.900 0.023 0.000 1.364 63 G CA 0.064 45.177 45.100 0.021 0.000 0.978 63 G HN 1.153 nan 8.290 nan 0.000 0.615 64 E N -0.859 119.356 120.200 0.025 0.000 2.492 64 E HA -0.055 4.295 4.350 0.000 0.000 0.204 64 E C -1.222 175.396 176.600 0.031 0.000 1.073 64 E CA 0.726 57.141 56.400 0.026 0.000 0.887 64 E CB -0.621 29.094 29.700 0.025 0.000 0.813 64 E HN 0.204 nan 8.360 nan 0.000 0.562 65 P HA 0.184 nan 4.420 nan 0.000 0.225 65 P C -0.187 177.133 177.300 0.034 0.000 1.830 65 P CA 0.069 63.194 63.100 0.041 0.000 1.051 65 P CB 0.930 32.656 31.700 0.044 0.000 1.929 66 A N 1.497 124.335 122.820 0.031 0.000 2.172 66 A HA -0.062 4.258 4.320 0.000 0.000 0.216 66 A C 0.975 178.573 177.584 0.023 0.000 1.154 66 A CA 1.028 53.080 52.037 0.024 0.000 0.701 66 A CB -0.307 18.705 19.000 0.021 0.000 0.789 66 A HN 0.375 nan 8.150 nan 0.000 0.465 67 N N -0.537 118.183 118.700 0.032 0.000 3.742 67 N HA 0.036 4.776 4.740 0.000 0.000 0.119 67 N C -2.995 172.550 175.510 0.058 0.000 0.922 67 N CA -0.387 52.681 53.050 0.030 0.000 2.904 67 N CB -0.252 38.245 38.487 0.016 0.000 1.379 67 N HN 0.295 nan 8.380 nan 0.000 0.786 68 P HA -0.047 nan 4.420 nan 0.000 0.267 68 P C 0.024 177.464 177.300 0.234 0.000 1.175 68 P CA 0.321 63.493 63.100 0.119 0.000 0.763 68 P CB 0.704 32.458 31.700 0.089 0.000 0.795 69 F N -0.448 119.508 119.950 0.010 0.000 2.531 69 F HA 0.295 4.822 4.527 0.000 0.000 0.410 69 F C -0.279 175.527 175.800 0.009 0.000 0.829 69 F CA 0.103 58.109 58.000 0.009 0.000 0.913 69 F CB 0.037 39.041 39.000 0.007 0.000 1.106 69 F HN 0.479 nan 8.300 nan 0.000 0.594 70 A N 1.137 123.808 122.820 -0.248 0.000 2.337 70 A HA 0.546 4.866 4.320 0.000 0.000 0.329 70 A C -0.005 177.473 177.584 -0.177 0.000 1.146 70 A CA -0.142 51.680 52.037 -0.359 0.000 0.800 70 A CB 0.469 19.294 19.000 -0.293 0.000 1.220 70 A HN 0.161 nan 8.150 nan 0.000 0.472 71 T N 4.849 119.299 114.554 -0.174 0.000 2.357 71 T HA 0.031 4.381 4.350 0.000 0.000 0.212 71 T C -1.453 173.211 174.700 -0.061 0.000 1.167 71 T CA 0.240 62.282 62.100 -0.097 0.000 2.724 71 T CB -1.383 67.432 68.868 -0.087 0.000 0.994 71 T HN 0.622 nan 8.240 nan 0.000 0.380 72 P HA 0.109 nan 4.420 nan 0.000 0.271 72 P C 1.021 178.306 177.300 -0.025 0.000 1.238 72 P CA -0.640 62.446 63.100 -0.024 0.000 0.794 72 P CB 0.746 32.441 31.700 -0.008 0.000 0.959 73 L N -0.443 120.767 121.223 -0.021 0.000 2.217 73 L HA -0.048 4.292 4.340 0.000 0.000 0.211 73 L C 1.925 178.776 176.870 -0.032 0.000 1.107 73 L CA 1.814 56.639 54.840 -0.025 0.000 0.783 73 L CB -0.801 41.246 42.059 -0.020 0.000 0.919 73 L HN 0.434 nan 8.230 nan 0.000 0.442 74 E N -0.909 119.271 120.200 -0.032 0.000 2.694 74 E HA 0.299 4.649 4.350 0.000 0.000 0.224 74 E C 0.603 177.167 176.600 -0.061 0.000 1.068 74 E CA -0.419 55.948 56.400 -0.055 0.000 1.043 74 E CB 1.150 30.814 29.700 -0.059 0.000 2.367 74 E HN 0.064 nan 8.360 nan 0.000 0.565 75 I N 2.069 122.610 120.570 -0.049 0.000 6.018 75 I HA -0.208 3.962 4.170 0.000 0.000 0.126 75 I C -0.644 175.396 176.117 -0.128 0.000 1.820 75 I CA -0.156 61.120 61.300 -0.040 0.000 2.037 75 I CB -0.959 37.034 38.000 -0.011 0.000 3.425 75 I HN 0.172 nan 8.210 nan 0.000 0.169 76 L N 5.659 126.806 121.223 -0.127 0.000 2.450 76 L HA 0.189 4.529 4.340 0.000 0.000 0.256 76 L C -1.122 175.596 176.870 -0.253 0.000 1.374 76 L CA -1.263 53.401 54.840 -0.295 0.000 1.210 76 L CB -1.181 40.781 42.059 -0.162 0.000 1.394 76 L HN 0.226 nan 8.230 nan 0.000 0.438 77 P HA -0.167 nan 4.420 nan 0.000 0.268 77 P C 0.280 177.586 177.300 0.010 0.000 1.189 77 P CA -0.056 62.967 63.100 -0.128 0.000 0.771 77 P CB 0.585 32.130 31.700 -0.258 0.000 0.822 78 E N 1.458 121.767 120.200 0.182 0.000 3.225 78 E HA -0.205 4.145 4.350 0.000 0.000 0.289 78 E C -0.377 176.483 176.600 0.433 0.000 0.885 78 E CA 0.870 57.460 56.400 0.316 0.000 0.986 78 E CB -0.142 29.694 29.700 0.225 0.000 0.971 78 E HN 0.333 nan 8.360 nan 0.000 0.508 79 W N 4.773 126.242 121.300 0.283 0.000 3.435 79 W HA 0.085 4.746 4.660 0.000 0.000 0.303 79 W C 0.036 176.563 176.519 0.013 0.000 1.297 79 W CA 0.156 57.678 57.345 0.294 0.000 1.638 79 W CB -0.269 29.343 29.460 0.253 0.000 1.015 79 W HN 0.600 nan 8.180 nan 0.000 0.760 80 Y N -2.918 117.216 120.300 -0.277 0.000 2.840 80 Y HA 0.112 4.662 4.550 0.000 0.000 0.252 80 Y C 1.108 176.905 175.900 -0.173 0.000 1.150 80 Y CA -0.757 57.117 58.100 -0.377 0.000 1.193 80 Y CB -0.654 37.740 38.460 -0.110 0.000 1.386 80 Y HN -0.437 nan 8.280 nan 0.000 0.483 81 L N 1.845 123.221 121.223 0.255 0.000 3.461 81 L HA -0.050 4.290 4.340 0.000 0.000 0.246 81 L C 0.663 177.794 176.870 0.435 0.000 1.454 81 L CA 0.981 55.990 54.840 0.283 0.000 1.091 81 L CB -2.101 40.107 42.059 0.248 0.000 1.512 81 L HN 0.368 nan 8.230 nan 0.000 0.444 82 Y N 0.960 121.299 120.300 0.065 0.000 2.186 82 Y HA -0.011 4.539 4.550 0.000 0.000 0.286 82 Y C 0.062 176.032 175.900 0.116 0.000 1.109 82 Y CA -0.046 58.059 58.100 0.009 0.000 1.099 82 Y CB -1.217 37.190 38.460 -0.088 0.000 1.030 82 Y HN 0.281 nan 8.280 nan 0.000 0.495 83 P HA -0.258 nan 4.420 nan 0.000 0.214 83 P C 1.686 179.087 177.300 0.168 0.000 1.164 83 P CA 2.782 65.987 63.100 0.175 0.000 0.942 83 P CB -0.589 31.188 31.700 0.128 0.000 0.791 84 V N -2.947 117.063 119.914 0.161 0.000 2.439 84 V HA -0.259 3.861 4.120 0.000 0.000 0.253 84 V C 2.478 178.648 176.094 0.126 0.000 1.074 84 V CA 2.244 64.617 62.300 0.121 0.000 1.076 84 V CB -2.230 29.663 31.823 0.116 0.000 0.664 84 V HN -0.043 nan 8.190 nan 0.000 0.461 85 F N 1.506 121.484 119.950 0.047 0.000 2.053 85 F HA 0.013 4.540 4.527 0.000 0.000 0.292 85 F C 2.524 178.309 175.800 -0.024 0.000 1.125 85 F CA 2.008 60.014 58.000 0.010 0.000 1.193 85 F CB -0.748 38.253 39.000 0.003 0.000 0.996 85 F HN 0.207 nan 8.300 nan 0.000 0.470 86 Q N 1.010 121.099 119.800 0.482 0.000 1.968 86 Q HA -0.308 4.032 4.340 0.000 0.000 0.216 86 Q C 2.132 178.138 176.000 0.011 0.000 1.037 86 Q CA 3.669 59.618 55.803 0.244 0.000 0.889 86 Q CB -0.962 27.848 28.738 0.121 0.000 0.998 86 Q HN 0.645 nan 8.270 nan 0.000 0.417 87 I N -0.156 120.419 120.570 0.009 0.000 2.132 87 I HA -0.443 3.727 4.170 0.000 0.000 0.238 87 I C 2.379 178.437 176.117 -0.098 0.000 1.012 87 I CA 1.915 63.197 61.300 -0.031 0.000 1.288 87 I CB -0.687 37.311 38.000 -0.003 0.000 0.997 87 I HN 0.408 nan 8.210 nan 0.000 0.402 88 L N 0.273 121.404 121.223 -0.154 0.000 2.040 88 L HA -0.356 3.984 4.340 0.000 0.000 0.228 88 L C 2.952 179.680 176.870 -0.238 0.000 1.092 88 L CA 2.576 57.283 54.840 -0.221 0.000 0.805 88 L CB -0.501 41.346 42.059 -0.354 0.000 0.905 88 L HN 0.422 nan 8.230 nan 0.000 0.443 89 R N -1.110 119.193 120.500 -0.329 0.000 2.054 89 R HA -0.063 4.277 4.340 0.000 0.000 0.223 89 R C 2.031 178.256 176.300 -0.125 0.000 1.176 89 R CA 1.146 57.108 56.100 -0.229 0.000 0.934 89 R CB -1.029 29.134 30.300 -0.229 0.000 0.828 89 R HN 0.065 nan 8.270 nan 0.000 0.441 90 S N 1.378 117.021 115.700 -0.095 0.000 2.692 90 S HA -0.250 4.220 4.470 0.000 0.000 0.347 90 S C 0.809 175.374 174.600 -0.058 0.000 1.359 90 S CA 2.218 60.377 58.200 -0.069 0.000 1.123 90 S CB -1.059 62.106 63.200 -0.060 0.000 1.261 90 S HN 0.505 nan 8.310 nan 0.000 0.445 91 L N 0.099 121.289 121.223 -0.054 0.000 2.295 91 L HA 0.679 5.019 4.340 0.000 0.000 0.285 91 L C -3.023 173.822 176.870 -0.042 0.000 1.035 91 L CA -2.288 52.529 54.840 -0.038 0.000 0.806 91 L CB -0.136 41.908 42.059 -0.025 0.000 1.214 91 L HN -0.264 nan 8.230 nan 0.000 0.426 92 P HA 0.019 nan 4.420 nan 0.000 0.258 92 P C 0.305 177.587 177.300 -0.030 0.000 1.187 92 P CA 0.495 63.576 63.100 -0.031 0.000 0.767 92 P CB 0.218 31.904 31.700 -0.022 0.000 0.770 93 N N 3.571 122.249 118.700 -0.037 0.000 1.374 93 N HA -0.306 4.434 4.740 0.000 0.000 0.094 93 N C -0.366 175.126 175.510 -0.029 0.000 0.722 93 N CA 1.423 54.452 53.050 -0.035 0.000 0.832 93 N CB -0.229 38.241 38.487 -0.028 0.000 0.901 93 N HN 0.535 nan 8.380 nan 0.000 0.761 94 K N -1.722 118.664 120.400 -0.024 0.000 6.222 94 K HA -0.141 4.179 4.320 0.000 0.000 0.588 94 K C 0.767 177.355 176.600 -0.021 0.000 2.571 94 K CA 0.667 56.943 56.287 -0.018 0.000 2.013 94 K CB -0.937 31.555 32.500 -0.014 0.000 2.494 94 K HN 0.453 nan 8.250 nan 0.000 0.241 95 L N 1.737 122.950 121.223 -0.016 0.000 2.622 95 L HA -0.081 4.259 4.340 0.000 0.000 0.233 95 L C 2.130 178.992 176.870 -0.014 0.000 1.156 95 L CA 0.061 54.892 54.840 -0.016 0.000 0.866 95 L CB -0.519 41.533 42.059 -0.011 0.000 0.980 95 L HN 0.485 nan 8.230 nan 0.000 0.448 96 L N 1.181 122.396 121.223 -0.013 0.000 2.017 96 L HA -0.107 4.233 4.340 0.000 0.000 0.208 96 L C 2.345 179.206 176.870 -0.015 0.000 1.073 96 L CA 2.266 57.100 54.840 -0.009 0.000 0.745 96 L CB -1.327 40.728 42.059 -0.007 0.000 0.894 96 L HN 0.269 nan 8.230 nan 0.000 0.432 97 G N -0.383 108.401 108.800 -0.026 0.000 2.514 97 G HA2 -0.253 3.707 3.960 0.000 0.000 0.217 97 G HA3 -0.253 3.707 3.960 0.000 0.000 0.217 97 G C 1.616 176.496 174.900 -0.035 0.000 1.198 97 G CA 1.589 46.665 45.100 -0.040 0.000 0.780 97 G HN 0.333 nan 8.290 nan 0.000 0.565 98 V N 1.552 121.447 119.914 -0.033 0.000 2.232 98 V HA -0.190 3.930 4.120 0.000 0.000 0.241 98 V C 2.564 178.650 176.094 -0.012 0.000 1.036 98 V CA 1.685 63.971 62.300 -0.024 0.000 0.993 98 V CB -1.013 30.798 31.823 -0.021 0.000 0.639 98 V HN 0.385 nan 8.190 nan 0.000 0.459 99 L N -0.186 121.032 121.223 -0.007 0.000 2.059 99 L HA -0.338 4.002 4.340 0.000 0.000 0.242 99 L C 2.449 179.321 176.870 0.003 0.000 1.107 99 L CA 2.911 57.751 54.840 -0.000 0.000 0.836 99 L CB -1.067 40.992 42.059 0.001 0.000 0.933 99 L HN 0.452 nan 8.230 nan 0.000 0.446 100 L N -0.357 120.868 121.223 0.003 0.000 2.123 100 L HA -0.354 3.987 4.340 0.000 0.000 0.217 100 L C 2.919 179.796 176.870 0.011 0.000 1.081 100 L CA 2.698 57.544 54.840 0.009 0.000 0.772 100 L CB -0.211 41.853 42.059 0.009 0.000 0.890 100 L HN 0.677 nan 8.230 nan 0.000 0.437 101 M N -1.736 117.867 119.600 0.006 0.000 2.156 101 M HA -0.051 4.429 4.480 0.000 0.000 0.264 101 M C 2.021 178.330 176.300 0.015 0.000 1.067 101 M CA 1.852 57.159 55.300 0.011 0.000 1.131 101 M CB -0.612 31.990 32.600 0.002 0.000 1.368 101 M HN 0.117 nan 8.290 nan 0.000 0.416 102 A N 0.436 123.262 122.820 0.010 0.000 2.248 102 A HA 0.045 4.365 4.320 0.000 0.000 0.210 102 A C 1.817 179.410 177.584 0.015 0.000 1.174 102 A CA 1.284 53.329 52.037 0.013 0.000 0.750 102 A CB -0.731 18.274 19.000 0.009 0.000 0.780 102 A HN 0.674 nan 8.150 nan 0.000 0.478 103 S N -0.785 114.925 115.700 0.016 0.000 2.575 103 S HA 0.100 4.570 4.470 0.000 0.000 0.215 103 S C 1.307 175.918 174.600 0.019 0.000 0.966 103 S CA 0.514 58.725 58.200 0.018 0.000 0.911 103 S CB 0.310 63.520 63.200 0.017 0.000 0.780 103 S HN 0.341 nan 8.310 nan 0.000 0.514 104 V N 2.786 122.712 119.914 0.021 0.000 2.725 104 V HA 0.023 4.143 4.120 0.000 0.000 0.247 104 V C -0.296 175.809 176.094 0.020 0.000 1.058 104 V CA 0.838 63.151 62.300 0.022 0.000 1.080 104 V CB -0.985 30.856 31.823 0.030 0.000 0.713 104 V HN 0.377 nan 8.190 nan 0.000 0.465 105 P HA 0.000 nan 4.420 nan 0.000 0.212 105 P C 2.023 179.332 177.300 0.015 0.000 1.163 105 P CA 0.818 63.927 63.100 0.015 0.000 0.892 105 P CB 0.371 32.081 31.700 0.015 0.000 0.766 106 L N 0.248 121.483 121.223 0.020 0.000 1.944 106 L HA -0.132 4.208 4.340 0.000 0.000 0.218 106 L C 2.815 179.705 176.870 0.033 0.000 1.075 106 L CA 2.446 57.303 54.840 0.027 0.000 0.767 106 L CB -1.537 40.538 42.059 0.026 0.000 0.890 106 L HN 0.046 nan 8.230 nan 0.000 0.434 107 G N -0.339 108.479 108.800 0.030 0.000 2.606 107 G HA2 -0.364 3.596 3.960 0.000 0.000 0.223 107 G HA3 -0.364 3.596 3.960 0.000 0.000 0.223 107 G C 1.554 176.474 174.900 0.033 0.000 1.106 107 G CA 1.486 46.606 45.100 0.033 0.000 0.745 107 G HN 0.450 nan 8.290 nan 0.000 0.597 108 L N -0.081 121.155 121.223 0.022 0.000 2.068 108 L HA 0.248 4.588 4.340 0.000 0.000 0.204 108 L C 2.582 179.455 176.870 0.006 0.000 1.076 108 L CA 0.887 55.733 54.840 0.010 0.000 0.753 108 L CB -0.211 41.847 42.059 -0.001 0.000 0.910 108 L HN 0.211 nan 8.230 nan 0.000 0.439 109 I N 0.147 120.722 120.570 0.008 0.000 2.597 109 I HA -0.316 3.855 4.170 0.000 0.000 0.262 109 I C 1.408 177.536 176.117 0.018 0.000 1.194 109 I CA 1.216 62.512 61.300 -0.006 0.000 1.437 109 I CB 0.064 38.072 38.000 0.014 0.000 1.096 109 I HN 0.353 nan 8.210 nan 0.000 0.451 110 L N -0.734 120.544 121.223 0.092 0.000 2.629 110 L HA 0.037 4.377 4.340 0.000 0.000 0.230 110 L C 1.861 178.825 176.870 0.158 0.000 1.151 110 L CA -0.367 54.605 54.840 0.220 0.000 0.924 110 L CB -0.148 42.025 42.059 0.191 0.000 1.137 110 L HN 0.053 nan 8.230 nan 0.000 0.457 111 V N 1.160 121.101 119.914 0.044 0.000 2.239 111 V HA -0.100 4.020 4.120 0.000 0.000 0.242 111 V C 0.073 176.173 176.094 0.010 0.000 1.038 111 V CA 1.638 63.952 62.300 0.024 0.000 1.002 111 V CB -1.583 30.228 31.823 -0.019 0.000 0.641 111 V HN 0.364 nan 8.190 nan 0.000 0.449 112 P HA -0.218 nan 4.420 nan 0.000 0.218 112 P C 1.512 178.782 177.300 -0.049 0.000 1.146 112 P CA 1.836 64.864 63.100 -0.120 0.000 0.820 112 P CB -0.138 31.413 31.700 -0.249 0.000 0.778 113 F N -0.309 119.638 119.950 -0.005 0.000 2.098 113 F HA -0.088 4.439 4.527 0.000 0.000 0.294 113 F C 2.686 178.488 175.800 0.003 0.000 1.107 113 F CA 0.750 58.749 58.000 -0.002 0.000 1.234 113 F CB -1.181 37.818 39.000 -0.002 0.000 1.002 113 F HN -0.217 nan 8.300 nan 0.000 0.472 114 I N 0.013 120.716 120.570 0.221 0.000 2.087 114 I HA -0.198 3.972 4.170 0.000 0.000 0.231 114 I C 0.999 177.168 176.117 0.086 0.000 1.058 114 I CA 1.191 62.565 61.300 0.122 0.000 1.328 114 I CB -1.240 36.817 38.000 0.095 0.000 1.079 114 I HN -0.006 nan 8.210 nan 0.000 0.397 115 E N 1.759 122.000 120.200 0.068 0.000 2.860 115 E HA -0.065 4.285 4.350 0.000 0.000 0.318 115 E C 0.621 177.251 176.600 0.051 0.000 1.481 115 E CA 0.133 56.566 56.400 0.054 0.000 1.613 115 E CB -1.036 28.691 29.700 0.045 0.000 1.279 115 E HN 0.307 nan 8.360 nan 0.000 0.489 116 N N 0.349 119.086 118.700 0.061 0.000 2.238 116 N HA -0.029 4.711 4.740 0.000 0.000 0.235 116 N C 1.314 176.859 175.510 0.057 0.000 1.209 116 N CA 0.323 53.409 53.050 0.060 0.000 0.879 116 N CB 0.523 39.054 38.487 0.073 0.000 1.136 116 N HN 0.197 nan 8.380 nan 0.000 0.517 117 V N -0.790 119.156 119.914 0.053 0.000 2.237 117 V HA -0.100 4.021 4.120 0.000 0.000 0.245 117 V C 0.597 176.715 176.094 0.040 0.000 1.046 117 V CA 1.037 63.362 62.300 0.042 0.000 1.007 117 V CB -0.888 30.958 31.823 0.040 0.000 0.638 117 V HN 0.261 nan 8.190 nan 0.000 0.445 118 N N 2.449 121.181 118.700 0.054 0.000 2.394 118 N HA -0.050 4.690 4.740 0.000 0.000 0.282 118 N C 0.884 176.443 175.510 0.081 0.000 1.351 118 N CA 0.635 53.727 53.050 0.069 0.000 0.936 118 N CB 1.024 39.563 38.487 0.086 0.000 1.274 118 N HN 0.564 nan 8.380 nan 0.000 0.489 119 K N 2.880 123.300 120.400 0.033 0.000 2.209 119 K HA -0.001 4.319 4.320 0.000 0.000 0.204 119 K C 0.269 176.903 176.600 0.057 0.000 1.048 119 K CA 1.447 57.706 56.287 -0.046 0.000 0.940 119 K CB 0.147 32.529 32.500 -0.197 0.000 0.729 119 K HN 0.566 nan 8.250 nan 0.000 0.451 120 F N -0.937 119.057 119.950 0.074 0.000 1.985 120 F HA 0.104 4.631 4.527 0.000 0.000 0.215 120 F C -0.347 175.497 175.800 0.074 0.000 1.274 120 F CA -1.110 56.941 58.000 0.086 0.000 1.258 120 F CB -0.183 38.866 39.000 0.081 0.000 1.952 120 F HN -0.255 nan 8.300 nan 0.000 0.131 121 Q N 3.729 123.692 119.800 0.273 0.000 2.687 121 Q HA -0.036 4.304 4.340 0.000 0.000 0.341 121 Q C -0.387 175.694 176.000 0.135 0.000 1.074 121 Q CA 0.045 55.939 55.803 0.152 0.000 1.115 121 Q CB -1.110 27.686 28.738 0.097 0.000 0.996 121 Q HN 0.345 nan 8.270 nan 0.000 0.397 122 N N 4.168 122.955 118.700 0.144 0.000 2.174 122 N HA -0.075 4.665 4.740 0.000 0.000 0.215 122 N C -1.678 173.908 175.510 0.127 0.000 1.322 122 N CA -0.577 52.557 53.050 0.140 0.000 0.880 122 N CB -0.125 38.458 38.487 0.160 0.000 1.090 122 N HN 0.481 nan 8.380 nan 0.000 0.436 123 P HA -0.060 nan 4.420 nan 0.000 0.251 123 P C 0.659 178.058 177.300 0.166 0.000 1.251 123 P CA 0.431 63.598 63.100 0.110 0.000 0.763 123 P CB -0.348 31.406 31.700 0.090 0.000 1.067 124 F N 1.290 121.275 119.950 0.058 0.000 2.446 124 F HA 0.197 4.724 4.527 0.000 0.000 0.292 124 F C 2.157 177.993 175.800 0.059 0.000 1.096 124 F CA 0.313 58.352 58.000 0.065 0.000 1.438 124 F CB -0.548 38.486 39.000 0.058 0.000 1.107 124 F HN -0.298 nan 8.300 nan 0.000 0.546 125 R N 1.571 121.849 120.500 -0.369 0.000 2.064 125 R HA -0.050 4.290 4.340 0.000 0.000 0.228 125 R C 1.245 177.420 176.300 -0.209 0.000 1.144 125 R CA 1.365 57.210 56.100 -0.425 0.000 0.932 125 R CB -0.767 29.424 30.300 -0.182 0.000 0.833 125 R HN 0.202 nan 8.270 nan 0.000 0.429 126 R N 2.373 122.831 120.500 -0.070 0.000 3.268 126 R HA 0.077 4.417 4.340 0.000 0.000 0.217 126 R C -1.723 174.595 176.300 0.029 0.000 1.568 126 R CA -1.304 54.788 56.100 -0.013 0.000 1.322 126 R CB 0.270 30.581 30.300 0.018 0.000 1.280 126 R HN 0.222 nan 8.270 nan 0.000 0.667 127 P HA -0.182 nan 4.420 nan 0.000 0.218 127 P C 1.130 178.491 177.300 0.100 0.000 1.146 127 P CA 1.000 64.150 63.100 0.083 0.000 0.820 127 P CB 0.080 31.812 31.700 0.053 0.000 0.778 128 V N -0.524 119.433 119.914 0.072 0.000 3.061 128 V HA -0.233 3.887 4.120 0.000 0.000 0.269 128 V C 2.504 178.661 176.094 0.105 0.000 1.154 128 V CA 1.995 64.342 62.300 0.078 0.000 1.168 128 V CB -1.742 30.115 31.823 0.056 0.000 0.758 128 V HN 0.233 nan 8.190 nan 0.000 0.530 129 A N -1.008 121.883 122.820 0.120 0.000 1.969 129 A HA 0.059 4.379 4.320 0.000 0.000 0.205 129 A C 2.184 179.892 177.584 0.205 0.000 1.364 129 A CA 1.101 53.219 52.037 0.136 0.000 0.756 129 A CB -0.659 18.405 19.000 0.106 0.000 0.988 129 A HN 0.339 nan 8.150 nan 0.000 0.490 130 T N 1.218 115.907 114.554 0.225 0.000 2.505 130 T HA -0.269 4.081 4.350 0.000 0.000 0.259 130 T C 2.252 177.121 174.700 0.281 0.000 1.158 130 T CA 3.657 65.943 62.100 0.309 0.000 1.190 130 T CB -1.044 67.992 68.868 0.280 0.000 0.864 130 T HN 0.828 nan 8.240 nan 0.000 0.413 131 T N 2.757 117.429 114.554 0.197 0.000 2.564 131 T HA -0.267 4.083 4.350 0.000 0.000 0.264 131 T C 1.966 176.837 174.700 0.284 0.000 1.100 131 T CA 2.513 64.716 62.100 0.172 0.000 1.171 131 T CB -1.374 67.567 68.868 0.121 0.000 0.863 131 T HN 0.654 nan 8.240 nan 0.000 0.430 132 I N -0.320 120.446 120.570 0.328 0.000 2.502 132 I HA -0.000 4.170 4.170 0.000 0.000 0.258 132 I C 2.456 178.711 176.117 0.230 0.000 1.172 132 I CA 1.747 63.300 61.300 0.423 0.000 1.430 132 I CB -0.978 37.178 38.000 0.259 0.000 1.086 132 I HN 0.329 nan 8.210 nan 0.000 0.440 133 F N 2.598 122.603 119.950 0.092 0.000 2.104 133 F HA 0.146 4.673 4.527 0.000 0.000 0.288 133 F C 1.526 177.363 175.800 0.063 0.000 1.107 133 F CA 0.662 58.680 58.000 0.031 0.000 1.208 133 F CB 0.062 39.087 39.000 0.043 0.000 1.033 133 F HN -0.187 nan 8.300 nan 0.000 0.478 134 L N 2.097 123.113 121.223 -0.345 0.000 2.869 134 L HA -0.015 4.325 4.340 0.000 0.000 0.240 134 L C -0.036 176.814 176.870 -0.033 0.000 1.448 134 L CA 0.213 54.807 54.840 -0.411 0.000 1.158 134 L CB -1.040 40.900 42.059 -0.198 0.000 1.497 134 L HN 0.558 nan 8.230 nan 0.000 0.447 135 F N -0.673 119.157 119.950 -0.200 0.000 1.718 135 F HA 0.112 4.639 4.527 0.000 0.000 0.321 135 F C 1.701 177.478 175.800 -0.039 0.000 1.131 135 F CA 0.308 58.248 58.000 -0.099 0.000 1.246 135 F CB -0.462 38.505 39.000 -0.055 0.000 1.766 135 F HN -0.084 nan 8.300 nan 0.000 0.307 136 G N 1.040 109.482 108.800 -0.597 0.000 3.028 136 G HA2 0.249 4.209 3.960 0.000 0.000 0.205 136 G HA3 0.249 4.209 3.960 0.000 0.000 0.205 136 G C 0.725 175.528 174.900 -0.163 0.000 1.182 136 G CA 1.349 46.116 45.100 -0.555 0.000 0.860 136 G HN 0.785 nan 8.290 nan 0.000 0.507 137 T N -4.177 110.306 114.554 -0.119 0.000 3.186 137 T HA 0.213 4.563 4.350 0.000 0.000 0.292 137 T C 1.397 176.075 174.700 -0.037 0.000 0.915 137 T CA -0.209 61.858 62.100 -0.056 0.000 0.902 137 T CB 0.050 68.835 68.868 -0.138 0.000 1.192 137 T HN -0.035 nan 8.240 nan 0.000 0.563 138 L N 0.994 122.219 121.223 0.003 0.000 2.463 138 L HA 0.453 4.793 4.340 0.000 0.000 0.219 138 L C 2.385 179.309 176.870 0.090 0.000 1.088 138 L CA 0.689 55.549 54.840 0.033 0.000 0.849 138 L CB -0.029 42.056 42.059 0.044 0.000 1.012 138 L HN 0.170 nan 8.230 nan 0.000 0.468 139 V N -1.239 118.753 119.914 0.130 0.000 2.379 139 V HA -0.181 3.939 4.120 0.000 0.000 0.243 139 V C 2.352 178.610 176.094 0.273 0.000 1.035 139 V CA 1.896 64.350 62.300 0.257 0.000 1.035 139 V CB -0.833 31.112 31.823 0.203 0.000 0.673 139 V HN 0.389 nan 8.190 nan 0.000 0.457 140 T N 1.111 115.747 114.554 0.136 0.000 2.649 140 T HA -0.226 4.124 4.350 0.000 0.000 0.268 140 T C 1.854 176.629 174.700 0.125 0.000 1.036 140 T CA 1.945 64.111 62.100 0.110 0.000 1.157 140 T CB -0.289 68.617 68.868 0.063 0.000 0.861 140 T HN 0.205 nan 8.240 nan 0.000 0.445 141 I N -0.757 119.888 120.570 0.125 0.000 2.252 141 I HA -0.076 4.094 4.170 0.000 0.000 0.245 141 I C 2.098 178.335 176.117 0.199 0.000 1.102 141 I CA 0.757 62.126 61.300 0.115 0.000 1.385 141 I CB -1.209 36.843 38.000 0.087 0.000 1.064 141 I HN 0.398 nan 8.210 nan 0.000 0.414 142 W N 1.870 123.185 121.300 0.026 0.000 2.662 142 W HA -0.137 4.523 4.660 0.000 0.000 0.249 142 W C 1.772 178.316 176.519 0.041 0.000 1.251 142 W CA 1.057 58.422 57.345 0.032 0.000 1.277 142 W CB -0.292 29.193 29.460 0.041 0.000 1.140 142 W HN 0.088 nan 8.180 nan 0.000 0.645 143 L N -0.888 120.418 121.223 0.138 0.000 2.701 143 L HA 0.353 4.693 4.340 0.000 0.000 0.238 143 L C 1.723 178.645 176.870 0.087 0.000 1.106 143 L CA 0.233 55.098 54.840 0.043 0.000 0.898 143 L CB -0.478 41.636 42.059 0.092 0.000 1.188 143 L HN -0.151 nan 8.230 nan 0.000 0.508 144 G N 2.348 111.224 108.800 0.126 0.000 2.985 144 G HA2 0.431 4.391 3.960 0.000 0.000 0.282 144 G HA3 0.431 4.391 3.960 0.000 0.000 0.282 144 G C -0.136 174.831 174.900 0.112 0.000 0.791 144 G CA 0.069 45.309 45.100 0.233 0.000 1.934 144 G HN 0.025 nan 8.290 nan 0.000 0.563 145 I N 1.836 122.402 120.570 -0.006 0.000 2.576 145 I HA 0.441 4.611 4.170 0.000 0.000 0.279 145 I C 0.252 176.263 176.117 -0.177 0.000 1.114 145 I CA -0.464 60.781 61.300 -0.092 0.000 1.076 145 I CB 1.082 39.000 38.000 -0.136 0.000 1.212 145 I HN 0.403 nan 8.210 nan 0.000 0.472 146 G N 3.014 111.688 108.800 -0.210 0.000 2.684 146 G HA2 0.926 4.886 3.960 0.000 0.000 0.290 146 G HA3 0.926 4.886 3.960 0.000 0.000 0.290 146 G C -0.616 174.166 174.900 -0.196 0.000 1.425 146 G CA 0.298 45.247 45.100 -0.251 0.000 0.822 146 G HN 1.066 nan 8.290 nan 0.000 0.482 147 A N -0.836 121.881 122.820 -0.172 0.000 5.113 147 A HA 0.521 4.841 4.320 0.000 0.000 0.217 147 A C 0.374 177.908 177.584 -0.084 0.000 2.501 147 A CA 0.979 52.942 52.037 -0.123 0.000 0.706 147 A CB -1.054 17.884 19.000 -0.104 0.000 0.783 147 A HN 2.736 nan 8.150 nan 0.000 0.298 148 A N -1.578 121.206 122.820 -0.060 0.000 3.426 148 A HA 0.608 4.928 4.320 0.000 0.000 0.222 148 A C -0.269 177.298 177.584 -0.028 0.000 1.090 148 A CA 0.409 52.421 52.037 -0.043 0.000 1.026 148 A CB -0.528 18.450 19.000 -0.038 0.000 1.342 148 A HN 1.333 nan 8.150 nan 0.000 0.695 149 L N -0.147 121.061 121.223 -0.025 0.000 2.805 149 L HA 0.642 4.982 4.340 0.000 0.000 0.242 149 L C -1.938 174.927 176.870 -0.008 0.000 1.180 149 L CA -2.218 52.614 54.840 -0.013 0.000 1.001 149 L CB 0.419 42.472 42.059 -0.009 0.000 1.864 149 L HN 0.245 nan 8.230 nan 0.000 0.551 150 P HA 0.215 nan 4.420 nan 0.000 0.292 150 P C -0.200 177.106 177.300 0.010 0.000 1.287 150 P CA -0.383 62.719 63.100 0.004 0.000 0.800 150 P CB 1.347 33.051 31.700 0.006 0.000 0.945 151 L N 1.970 123.200 121.223 0.013 0.000 2.316 151 L HA 0.229 4.569 4.340 0.000 0.000 0.207 151 L C 0.965 177.850 176.870 0.025 0.000 1.070 151 L CA 1.619 56.473 54.840 0.024 0.000 0.820 151 L CB -0.120 41.955 42.059 0.027 0.000 0.992 151 L HN 0.235 nan 8.230 nan 0.000 0.466 152 D N 0.105 120.516 120.400 0.018 0.000 2.424 152 D HA 0.133 4.773 4.640 0.000 0.000 0.220 152 D C -0.418 175.890 176.300 0.013 0.000 1.150 152 D CA 0.125 54.135 54.000 0.016 0.000 0.831 152 D CB 0.245 41.053 40.800 0.014 0.000 0.981 152 D HN 0.248 nan 8.370 nan 0.000 0.500 153 K N 0.689 121.097 120.400 0.012 0.000 2.675 153 K HA 0.247 4.567 4.320 0.000 0.000 0.224 153 K C -0.387 176.221 176.600 0.012 0.000 1.003 153 K CA -0.426 55.867 56.287 0.010 0.000 1.034 153 K CB 1.369 33.874 32.500 0.008 0.000 1.218 153 K HN -0.105 nan 8.250 nan 0.000 0.507 154 T N 0.000 114.562 114.554 0.013 0.000 3.816 154 T HA 0.000 4.350 4.350 0.000 0.000 0.228 154 T CA 0.000 62.108 62.100 0.014 0.000 1.349 154 T CB 0.000 68.875 68.868 0.012 0.000 0.612 154 T HN 0.000 nan 8.240 nan 0.000 0.658