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 2gjg_1_A DATA FIRST_RESID 2 DATA SEQUENCE FNESDAPQPP KVLSTPLEIA ANLRQLQESH DPLIITFHDR SHRFQSYVVH DATA SEQUENCE VDRESNTLAL DEXIPRDGEK FIENGEHFRV EGFHDGVRIA WECDHALKIS DATA SEQUENCE EVDGHRCYSG PLPQEVTYHQ RRNAFRAALK LSQLVDIILD GAHLKGNGAX DATA SEQUENCE RGKLLDISAT GCKLRFEGNV EDRLQLGQVY ERFKAGNPLG LVDTXVELRH DATA SEQUENCE LHYEERINTT FAGVRFHNLS GQAQRKIESF VYQLQREARR FDKDDY 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 2 F HA 0.000 nan 4.527 nan 0.000 0.279 2 F C 0.000 175.816 175.800 0.026 0.000 0.967 2 F CA 0.000 58.013 58.000 0.022 0.000 1.383 2 F CB 0.000 39.012 39.000 0.020 0.000 1.145 3 N N 0.638 119.428 118.700 0.150 0.000 2.439 3 N HA 0.349 5.090 4.740 0.003 0.000 0.249 3 N C -0.611 175.033 175.510 0.222 0.000 1.003 3 N CA -0.593 52.499 53.050 0.071 0.000 0.942 3 N CB 0.403 nan 38.487 nan 0.000 1.115 3 N HN 0.734 nan 8.380 nan 0.000 0.505 4 E N 1.215 121.495 120.200 0.133 0.000 2.868 4 E HA -0.079 4.273 4.350 0.003 0.000 0.246 4 E C 0.908 177.605 176.600 0.163 0.000 0.962 4 E CA 0.526 57.069 56.400 0.238 0.000 0.955 4 E CB 0.274 30.055 29.700 0.133 0.000 0.903 4 E HN 0.871 nan 8.360 nan 0.000 0.524 5 S N 2.588 118.387 115.700 0.164 0.000 2.469 5 S HA -0.178 4.294 4.470 0.003 0.000 0.238 5 S C 1.160 175.811 174.600 0.085 0.000 0.998 5 S CA 1.233 59.502 58.200 0.114 0.000 0.957 5 S CB -0.012 63.242 63.200 0.091 0.000 0.764 5 S HN 0.641 nan 8.310 nan 0.000 0.514 6 D N 1.743 122.189 120.400 0.076 0.000 2.339 6 D HA 0.301 4.943 4.640 0.003 0.000 0.217 6 D C 0.507 176.843 176.300 0.059 0.000 1.050 6 D CA 0.117 54.151 54.000 0.057 0.000 0.856 6 D CB -0.343 40.480 40.800 0.039 0.000 0.922 6 D HN 0.474 nan 8.370 nan 0.000 0.518 7 A N 1.377 124.239 122.820 0.070 0.000 2.488 7 A HA 0.429 4.750 4.320 0.003 0.000 0.249 7 A C -2.345 175.289 177.584 0.083 0.000 1.083 7 A CA -1.041 51.035 52.037 0.066 0.000 0.768 7 A CB -0.062 18.971 19.000 0.055 0.000 1.017 7 A HN 0.056 nan 8.150 nan 0.000 0.496 8 P HA 0.129 nan 4.420 nan 0.000 0.267 8 P C -0.698 176.693 177.300 0.152 0.000 1.205 8 P CA 0.220 63.399 63.100 0.133 0.000 0.765 8 P CB 0.438 32.226 31.700 0.147 0.000 0.828 9 Q N 5.004 124.917 119.800 0.188 0.000 2.279 9 Q HA 0.299 4.640 4.340 0.003 0.000 0.256 9 Q C -1.894 174.252 176.000 0.243 0.000 0.937 9 Q CA -1.779 54.139 55.803 0.192 0.000 0.933 9 Q CB 0.353 29.212 28.738 0.202 0.000 1.189 9 Q HN 0.407 nan 8.270 nan 0.000 0.417 10 P HA 0.244 nan 4.420 nan 0.000 0.276 10 P C -2.586 174.704 177.300 -0.017 0.000 1.261 10 P CA -1.626 61.516 63.100 0.071 0.000 0.800 10 P CB -0.329 31.387 31.700 0.027 0.000 1.066 11 P HA 0.171 nan 4.420 nan 0.000 0.267 11 P C -0.314 176.985 177.300 -0.002 0.000 1.200 11 P CA 0.290 63.270 63.100 -0.201 0.000 0.772 11 P CB 0.352 31.907 31.700 -0.242 0.000 0.855 12 K N 1.718 122.178 120.400 0.101 0.000 2.270 12 K HA 0.455 4.777 4.320 0.003 0.000 0.255 12 K C -1.369 175.279 176.600 0.080 0.000 0.936 12 K CA -0.839 55.499 56.287 0.086 0.000 0.809 12 K CB 1.170 33.740 32.500 0.116 0.000 1.131 12 K HN 0.127 nan 8.250 nan 0.000 0.427 13 V N 5.870 125.802 119.914 0.030 0.000 2.370 13 V HA 0.314 4.436 4.120 0.003 0.000 0.279 13 V C -0.129 175.968 176.094 0.006 0.000 1.029 13 V CA -0.891 61.426 62.300 0.028 0.000 0.870 13 V CB 1.036 32.865 31.823 0.010 0.000 0.984 13 V HN 0.651 nan 8.190 nan 0.000 0.451 14 L N 4.540 125.771 121.223 0.013 0.000 2.265 14 L HA 0.441 4.783 4.340 0.003 0.000 0.288 14 L C 0.997 177.853 176.870 -0.024 0.000 1.058 14 L CA 0.003 54.832 54.840 -0.018 0.000 0.809 14 L CB 1.363 43.412 42.059 -0.018 0.000 1.179 14 L HN 0.828 nan 8.230 nan 0.000 0.429 15 S N -0.969 114.710 115.700 -0.034 0.000 2.632 15 S HA 0.048 4.520 4.470 0.003 0.000 0.237 15 S C 0.684 175.258 174.600 -0.042 0.000 1.037 15 S CA -0.126 58.054 58.200 -0.034 0.000 1.009 15 S CB 0.235 63.419 63.200 -0.027 0.000 0.974 15 S HN 0.676 nan 8.310 nan 0.000 0.544 16 T N 1.097 115.623 114.554 -0.047 0.000 2.856 16 T HA 0.465 4.817 4.350 0.003 0.000 0.292 16 T C -1.720 172.945 174.700 -0.059 0.000 0.980 16 T CA -1.613 60.458 62.100 -0.049 0.000 1.091 16 T CB 1.238 70.078 68.868 -0.046 0.000 0.936 16 T HN -0.080 nan 8.240 nan 0.000 0.503 17 P HA -0.101 nan 4.420 nan 0.000 0.220 17 P C 1.873 179.129 177.300 -0.072 0.000 1.148 17 P CA 0.271 63.329 63.100 -0.071 0.000 0.803 17 P CB -0.145 31.517 31.700 -0.063 0.000 0.782 18 L N 0.201 121.388 121.223 -0.059 0.000 2.046 18 L HA -0.117 4.225 4.340 0.003 0.000 0.208 18 L C 2.338 179.171 176.870 -0.061 0.000 1.077 18 L CA 2.009 56.816 54.840 -0.056 0.000 0.747 18 L CB -1.923 40.109 42.059 -0.045 0.000 0.896 18 L HN 0.043 nan 8.230 nan 0.000 0.432 19 E N -0.578 119.585 120.200 -0.063 0.000 2.072 19 E HA -0.157 4.194 4.350 0.003 0.000 0.190 19 E C 2.241 178.796 176.600 -0.075 0.000 0.982 19 E CA 1.610 57.971 56.400 -0.065 0.000 0.803 19 E CB -0.184 29.475 29.700 -0.068 0.000 0.755 19 E HN 0.693 nan 8.360 nan 0.000 0.453 20 I N 1.181 121.697 120.570 -0.090 0.000 2.127 20 I HA -0.303 3.869 4.170 0.003 0.000 0.241 20 I C 2.572 178.596 176.117 -0.155 0.000 1.075 20 I CA 1.193 62.416 61.300 -0.129 0.000 1.334 20 I CB -0.299 37.615 38.000 -0.144 0.000 1.040 20 I HN 0.080 nan 8.210 nan 0.000 0.405 21 A N 0.581 123.320 122.820 -0.134 0.000 1.902 21 A HA -0.170 4.152 4.320 0.003 0.000 0.217 21 A C 2.543 180.058 177.584 -0.114 0.000 1.181 21 A CA 1.813 53.769 52.037 -0.135 0.000 0.623 21 A CB -0.925 18.010 19.000 -0.109 0.000 0.818 21 A HN 0.449 nan 8.150 nan 0.000 0.443 22 A N 0.259 123.026 122.820 -0.088 0.000 1.917 22 A HA -0.250 4.072 4.320 0.003 0.000 0.219 22 A C 2.019 179.552 177.584 -0.085 0.000 1.182 22 A CA 1.847 53.841 52.037 -0.072 0.000 0.633 22 A CB -0.699 18.270 19.000 -0.051 0.000 0.819 22 A HN 0.626 nan 8.150 nan 0.000 0.448 23 N N -0.246 118.405 118.700 -0.081 0.000 2.216 23 N HA -0.036 4.706 4.740 0.003 0.000 0.183 23 N C 1.744 177.189 175.510 -0.109 0.000 1.017 23 N CA 1.387 54.398 53.050 -0.065 0.000 0.861 23 N CB -0.243 38.246 38.487 0.003 0.000 0.986 23 N HN 0.513 nan 8.380 nan 0.000 0.428 24 L N 0.818 121.945 121.223 -0.160 0.000 2.093 24 L HA -0.056 4.286 4.340 0.003 0.000 0.208 24 L C 2.481 179.294 176.870 -0.095 0.000 1.085 24 L CA 0.814 55.549 54.840 -0.175 0.000 0.755 24 L CB -0.328 41.556 42.059 -0.291 0.000 0.904 24 L HN 0.040 nan 8.230 nan 0.000 0.435 25 R N -0.030 120.410 120.500 -0.100 0.000 2.091 25 R HA -0.184 4.157 4.340 0.003 0.000 0.238 25 R C 2.396 178.652 176.300 -0.074 0.000 1.136 25 R CA 1.471 57.529 56.100 -0.069 0.000 0.959 25 R CB -0.295 29.965 30.300 -0.067 0.000 0.856 25 R HN 0.462 nan 8.270 nan 0.000 0.437 26 Q N 0.396 120.102 119.800 -0.157 0.000 2.061 26 Q HA -0.176 4.166 4.340 0.003 0.000 0.204 26 Q C 2.243 178.097 176.000 -0.244 0.000 0.984 26 Q CA 1.404 57.006 55.803 -0.336 0.000 0.846 26 Q CB -0.161 28.172 28.738 -0.676 0.000 0.902 26 Q HN 0.374 nan 8.270 nan 0.000 0.421 27 L N 0.392 121.555 121.223 -0.101 0.000 2.083 27 L HA -0.241 4.101 4.340 0.003 0.000 0.209 27 L C 2.690 179.650 176.870 0.151 0.000 1.083 27 L CA 1.240 56.138 54.840 0.097 0.000 0.752 27 L CB -0.457 41.693 42.059 0.152 0.000 0.899 27 L HN 0.361 nan 8.230 nan 0.000 0.433 28 Q N 0.500 120.363 119.800 0.106 0.000 1.990 28 Q HA -0.240 4.102 4.340 0.003 0.000 0.200 28 Q C 2.035 178.116 176.000 0.135 0.000 0.980 28 Q CA 1.779 57.664 55.803 0.137 0.000 0.832 28 Q CB 0.005 28.797 28.738 0.091 0.000 0.897 28 Q HN 0.496 nan 8.270 nan 0.000 0.427 29 E N -0.262 119.989 120.200 0.086 0.000 2.160 29 E HA -0.122 4.229 4.350 0.003 0.000 0.195 29 E C 1.797 178.471 176.600 0.123 0.000 0.991 29 E CA 1.219 57.667 56.400 0.081 0.000 0.810 29 E CB 0.083 29.814 29.700 0.051 0.000 0.742 29 E HN 0.173 nan 8.360 nan 0.000 0.466 30 S N -0.946 114.863 115.700 0.182 0.000 2.575 30 S HA -0.042 4.429 4.470 0.003 0.000 0.215 30 S C 0.273 175.037 174.600 0.272 0.000 0.966 30 S CA -0.120 58.219 58.200 0.231 0.000 0.911 30 S CB 0.014 63.418 63.200 0.340 0.000 0.780 30 S HN 0.356 nan 8.310 nan 0.000 0.514 31 H N 1.918 121.066 119.070 0.130 0.000 2.713 31 H HA -0.139 4.418 4.556 0.002 0.000 0.311 31 H C -1.378 174.141 175.328 0.318 0.000 1.175 31 H CA 0.408 56.533 56.048 0.128 0.000 1.143 31 H CB -1.428 28.291 29.762 -0.072 0.000 1.434 31 H HN 0.340 nan 8.280 nan 0.000 0.418 32 D N 2.746 123.314 120.400 0.279 0.000 2.371 32 D HA 0.114 4.755 4.640 0.003 0.000 0.256 32 D C -1.908 174.498 176.300 0.177 0.000 1.193 32 D CA -0.876 53.267 54.000 0.238 0.000 0.881 32 D CB 1.122 42.078 40.800 0.260 0.000 1.143 32 D HN 0.345 nan 8.370 nan 0.000 0.473 33 P HA 0.134 nan 4.420 nan 0.000 0.271 33 P C -0.289 176.895 177.300 -0.193 0.000 1.218 33 P CA -0.202 62.705 63.100 -0.321 0.000 0.780 33 P CB 1.031 32.587 31.700 -0.240 0.000 0.901 34 L N 1.815 122.850 121.223 -0.314 0.000 2.334 34 L HA 0.636 4.978 4.340 0.003 0.000 0.270 34 L C 0.337 177.102 176.870 -0.175 0.000 1.018 34 L CA -1.205 53.532 54.840 -0.172 0.000 0.811 34 L CB 1.559 43.529 42.059 -0.147 0.000 1.271 34 L HN 0.139 nan 8.230 nan 0.000 0.443 35 I N 1.805 122.294 120.570 -0.136 0.000 2.465 35 I HA 0.475 4.647 4.170 0.003 0.000 0.291 35 I C -0.176 175.850 176.117 -0.151 0.000 1.014 35 I CA -0.418 60.810 61.300 -0.120 0.000 1.093 35 I CB 1.820 39.767 38.000 -0.090 0.000 1.267 35 I HN 0.419 nan 8.210 nan 0.000 0.431 36 I N 4.010 124.498 120.570 -0.136 0.000 2.362 36 I HA 0.395 4.567 4.170 0.003 0.000 0.289 36 I C 0.031 176.021 176.117 -0.211 0.000 0.994 36 I CA -0.195 60.960 61.300 -0.242 0.000 1.158 36 I CB 1.922 39.675 38.000 -0.412 0.000 1.315 36 I HN 0.553 nan 8.210 nan 0.000 0.451 37 T N 6.289 120.723 114.554 -0.200 0.000 2.756 37 T HA 0.484 4.836 4.350 0.003 0.000 0.290 37 T C -0.326 174.308 174.700 -0.111 0.000 0.985 37 T CA -0.336 61.705 62.100 -0.099 0.000 0.955 37 T CB 0.341 69.178 68.868 -0.051 0.000 0.930 37 T HN 0.058 nan 8.240 nan 0.000 0.451 38 F N 1.986 121.993 119.950 0.096 0.000 2.375 38 F HA 0.280 4.809 4.527 0.003 0.000 0.333 38 F C 2.080 177.910 175.800 0.049 0.000 1.104 38 F CA -0.678 57.370 58.000 0.079 0.000 1.149 38 F CB 0.616 39.558 39.000 -0.097 0.000 1.190 38 F HN 0.721 nan 8.300 nan 0.000 0.533 39 H N 1.105 120.294 119.070 0.199 0.000 2.353 39 H HA -0.160 4.398 4.556 0.003 0.000 0.298 39 H C 0.034 175.378 175.328 0.028 0.000 1.103 39 H CA 2.119 58.218 56.048 0.086 0.000 1.293 39 H CB 0.424 30.228 29.762 0.070 0.000 1.372 39 H HN 0.537 nan 8.280 nan 0.000 0.501 40 D N 0.257 120.615 120.400 -0.071 0.000 2.804 40 D HA 0.138 4.779 4.640 0.003 0.000 0.308 40 D C -0.359 175.853 176.300 -0.147 0.000 1.371 40 D CA -0.135 53.766 54.000 -0.165 0.000 0.823 40 D CB 0.596 41.325 40.800 -0.117 0.000 1.126 40 D HN 0.153 nan 8.370 nan 0.000 0.467 41 R N 0.135 120.565 120.500 -0.117 0.000 2.599 41 R HA 0.369 4.711 4.340 0.003 0.000 0.295 41 R C 0.961 177.256 176.300 -0.008 0.000 0.963 41 R CA -0.528 55.490 56.100 -0.136 0.000 0.883 41 R CB 1.793 31.915 30.300 -0.297 0.000 1.171 41 R HN -0.137 nan 8.270 nan 0.000 0.450 42 S N 0.769 116.476 115.700 0.012 0.000 2.387 42 S HA -0.019 4.453 4.470 0.003 0.000 0.226 42 S C 0.535 175.233 174.600 0.164 0.000 1.026 42 S CA 0.768 59.010 58.200 0.071 0.000 0.972 42 S CB -0.152 63.097 63.200 0.082 0.000 0.814 42 S HN 0.523 nan 8.310 nan 0.000 0.477 43 H N 1.215 120.276 119.070 -0.016 0.000 2.610 43 H HA 0.337 4.895 4.556 0.003 0.000 0.336 43 H C 0.307 175.508 175.328 -0.212 0.000 1.087 43 H CA -0.382 55.577 56.048 -0.149 0.000 1.405 43 H CB 0.710 30.361 29.762 -0.184 0.000 1.460 43 H HN 0.112 nan 8.280 nan 0.000 0.538 44 R N 1.921 122.255 120.500 -0.276 0.000 2.691 44 R HA 0.446 4.788 4.340 0.003 0.000 0.259 44 R C -1.040 174.866 176.300 -0.656 0.000 1.048 44 R CA -0.607 55.351 56.100 -0.237 0.000 1.086 44 R CB 1.138 31.353 30.300 -0.142 0.000 1.166 44 R HN 0.379 nan 8.270 nan 0.000 0.526 45 F N -0.534 119.428 119.950 0.020 0.000 2.629 45 F HA 0.335 4.864 4.527 0.002 0.000 0.316 45 F C -0.190 175.569 175.800 -0.068 0.000 1.081 45 F CA -0.924 57.087 58.000 0.017 0.000 0.954 45 F CB 1.920 40.979 39.000 0.098 0.000 1.337 45 F HN 0.221 nan 8.300 nan 0.000 0.474 46 Q N 0.595 120.465 119.800 0.117 0.000 2.257 46 Q HA 0.776 5.117 4.340 0.003 0.000 0.262 46 Q C -0.788 175.180 176.000 -0.053 0.000 0.997 46 Q CA -0.914 54.861 55.803 -0.048 0.000 0.873 46 Q CB 2.393 31.068 28.738 -0.105 0.000 1.312 46 Q HN 0.632 nan 8.270 nan 0.000 0.450 47 S N 0.158 115.730 115.700 -0.213 0.000 2.727 47 S HA 0.677 5.149 4.470 0.003 0.000 0.278 47 S C -2.069 172.287 174.600 -0.407 0.000 1.186 47 S CA -0.449 57.668 58.200 -0.139 0.000 0.836 47 S CB 0.894 64.114 63.200 0.032 0.000 1.186 47 S HN 0.516 nan 8.310 nan 0.000 0.499 48 Y N -0.529 119.810 120.300 0.066 0.000 2.638 48 Y HA 0.593 5.145 4.550 0.003 0.000 0.339 48 Y C -0.448 175.535 175.900 0.139 0.000 1.084 48 Y CA -0.946 57.184 58.100 0.050 0.000 1.068 48 Y CB 1.419 39.867 38.460 -0.020 0.000 1.294 48 Y HN 0.419 nan 8.280 nan 0.000 0.480 49 V N 2.607 122.725 119.914 0.339 0.000 2.406 49 V HA 0.145 4.267 4.120 0.003 0.000 0.272 49 V C 0.491 176.734 176.094 0.249 0.000 1.043 49 V CA -0.179 62.289 62.300 0.280 0.000 0.915 49 V CB 0.771 32.736 31.823 0.236 0.000 0.988 49 V HN 0.742 nan 8.190 nan 0.000 0.466 50 V N 1.455 121.504 119.914 0.225 0.000 3.528 50 V HA 0.462 4.584 4.120 0.003 0.000 0.294 50 V C 0.164 176.395 176.094 0.229 0.000 1.404 50 V CA 0.266 62.682 62.300 0.193 0.000 1.065 50 V CB -0.459 31.457 31.823 0.156 0.000 0.904 50 V HN 0.921 nan 8.190 nan 0.000 0.435 51 H N -0.735 118.385 119.070 0.084 0.000 3.140 51 H HA 0.701 5.258 4.556 0.003 0.000 0.336 51 H C -2.091 173.266 175.328 0.048 0.000 1.142 51 H CA -0.349 55.732 56.048 0.056 0.000 1.308 51 H CB 2.009 31.801 29.762 0.050 0.000 1.970 51 H HN -0.019 nan 8.280 nan 0.000 0.521 52 V N 4.514 124.160 119.914 -0.447 0.000 2.668 52 V HA 0.339 4.460 4.120 0.003 0.000 0.304 52 V C -1.016 174.803 176.094 -0.458 0.000 1.071 52 V CA -0.625 61.441 62.300 -0.391 0.000 0.894 52 V CB 1.758 33.471 31.823 -0.182 0.000 1.008 52 V HN 0.892 nan 8.190 nan 0.000 0.425 53 D N 2.416 122.582 120.400 -0.390 0.000 2.386 53 D HA 0.337 4.978 4.640 0.003 0.000 0.247 53 D C 0.753 176.981 176.300 -0.119 0.000 1.336 53 D CA -0.498 53.370 54.000 -0.221 0.000 0.976 53 D CB 1.533 42.233 40.800 -0.168 0.000 1.257 53 D HN 0.435 nan 8.370 nan 0.000 0.570 54 R N 2.377 122.822 120.500 -0.091 0.000 2.115 54 R HA -0.089 4.252 4.340 0.003 0.000 0.226 54 R C 1.966 178.239 176.300 -0.045 0.000 1.100 54 R CA 1.972 58.029 56.100 -0.071 0.000 0.980 54 R CB 0.174 30.434 30.300 -0.067 0.000 0.875 54 R HN 0.491 nan 8.270 nan 0.000 0.445 55 E N 0.233 120.415 120.200 -0.031 0.000 2.077 55 E HA -0.176 4.175 4.350 0.003 0.000 0.193 55 E C 1.701 178.297 176.600 -0.008 0.000 0.989 55 E CA 1.686 58.077 56.400 -0.015 0.000 0.800 55 E CB -0.713 28.984 29.700 -0.004 0.000 0.746 55 E HN 0.660 nan 8.360 nan 0.000 0.452 56 S N -0.551 115.149 115.700 0.000 0.000 2.548 56 S HA 0.071 4.543 4.470 0.003 0.000 0.215 56 S C 1.001 175.602 174.600 0.002 0.000 0.976 56 S CA 0.655 58.863 58.200 0.013 0.000 0.908 56 S CB 0.018 63.244 63.200 0.044 0.000 0.781 56 S HN 0.551 nan 8.310 nan 0.000 0.519 57 N N 1.120 119.808 118.700 -0.020 0.000 2.726 57 N HA -0.138 4.604 4.740 0.003 0.000 0.253 57 N C -1.372 174.130 175.510 -0.012 0.000 1.059 57 N CA 1.040 54.072 53.050 -0.030 0.000 0.701 57 N CB -1.756 36.714 38.487 -0.028 0.000 0.899 57 N HN 0.533 nan 8.380 nan 0.000 0.548 58 T N 1.334 115.875 114.554 -0.023 0.000 2.841 58 T HA 0.606 4.957 4.350 0.003 0.000 0.285 58 T C -0.589 174.087 174.700 -0.040 0.000 0.991 58 T CA -0.595 61.515 62.100 0.018 0.000 0.966 58 T CB 1.719 70.648 68.868 0.101 0.000 0.962 58 T HN 0.302 nan 8.240 nan 0.000 0.438 59 L N 3.374 124.619 121.223 0.036 0.000 2.372 59 L HA 0.864 5.206 4.340 0.003 0.000 0.274 59 L C -0.846 176.121 176.870 0.163 0.000 0.988 59 L CA -0.609 54.257 54.840 0.043 0.000 0.833 59 L CB 0.997 43.067 42.059 0.019 0.000 1.236 59 L HN 0.755 nan 8.230 nan 0.000 0.410 60 A N 6.169 129.105 122.820 0.193 0.000 2.318 60 A HA 0.809 5.131 4.320 0.003 0.000 0.324 60 A C -1.015 176.718 177.584 0.248 0.000 1.170 60 A CA -0.602 51.579 52.037 0.239 0.000 0.810 60 A CB 0.717 19.862 19.000 0.242 0.000 1.198 60 A HN 0.746 nan 8.150 nan 0.000 0.484 61 L N 1.203 122.594 121.223 0.281 0.000 2.352 61 L HA 0.419 4.760 4.340 0.003 0.000 0.269 61 L C -0.015 176.973 176.870 0.196 0.000 1.034 61 L CA -1.089 53.923 54.840 0.287 0.000 0.806 61 L CB 1.230 43.501 42.059 0.354 0.000 1.244 61 L HN 0.662 nan 8.230 nan 0.000 0.447 62 D N 0.755 121.277 120.400 0.202 0.000 2.360 62 D HA 0.050 4.692 4.640 0.003 0.000 0.242 62 D C 0.175 176.527 176.300 0.085 0.000 1.184 62 D CA -0.114 53.969 54.000 0.138 0.000 0.930 62 D CB 0.884 41.852 40.800 0.280 0.000 1.161 62 D HN 0.489 nan 8.370 nan 0.000 0.447 66 P HA 0.180 nan 4.420 nan 0.000 0.270 66 P C 0.949 178.393 177.300 0.241 0.000 1.223 66 P CA -0.417 62.838 63.100 0.258 0.000 0.785 66 P CB 0.742 32.590 31.700 0.248 0.000 0.923 67 R N 0.527 121.107 120.500 0.132 0.000 2.237 67 R HA -0.110 4.232 4.340 0.003 0.000 0.219 67 R C 1.416 177.704 176.300 -0.020 0.000 1.080 67 R CA 1.716 57.856 56.100 0.066 0.000 0.995 67 R CB -1.875 28.456 30.300 0.052 0.000 0.875 67 R HN 0.801 nan 8.270 nan 0.000 0.462 68 D N -0.978 119.420 120.400 -0.002 0.000 2.264 68 D HA -0.032 4.609 4.640 0.003 0.000 0.208 68 D C 1.862 177.918 176.300 -0.407 0.000 0.966 68 D CA 1.121 55.045 54.000 -0.126 0.000 0.864 68 D CB -0.594 40.193 40.800 -0.021 0.000 0.933 68 D HN 0.318 nan 8.370 nan 0.000 0.499 69 G N 0.379 108.858 108.800 -0.536 0.000 2.462 69 G HA2 -0.347 3.614 3.960 0.003 0.000 0.220 69 G HA3 -0.347 3.614 3.960 0.003 0.000 0.220 69 G C 1.440 175.825 174.900 -0.858 0.000 1.121 69 G CA 0.703 44.972 45.100 -1.385 0.000 0.758 69 G HN 0.470 nan 8.290 nan 0.000 0.559 70 E N 1.148 121.052 120.200 -0.494 0.000 2.160 70 E HA -0.199 4.153 4.350 0.003 0.000 0.195 70 E C 2.453 178.805 176.600 -0.413 0.000 0.991 70 E CA 1.332 57.526 56.400 -0.344 0.000 0.810 70 E CB -0.139 29.517 29.700 -0.073 0.000 0.742 70 E HN 0.652 nan 8.360 nan 0.000 0.466 71 K N -0.203 119.875 120.400 -0.537 0.000 2.211 71 K HA -0.168 4.154 4.320 0.003 0.000 0.204 71 K C 1.470 177.782 176.600 -0.480 0.000 1.047 71 K CA 1.329 57.317 56.287 -0.498 0.000 0.935 71 K CB -0.301 31.866 32.500 -0.555 0.000 0.728 71 K HN 0.120 nan 8.250 nan 0.000 0.452 72 F N 1.746 121.369 119.950 -0.545 0.000 2.367 72 F HA 0.065 4.593 4.527 0.003 0.000 0.298 72 F C 2.221 177.711 175.800 -0.517 0.000 1.094 72 F CA -0.108 57.449 58.000 -0.737 0.000 1.409 72 F CB -0.332 37.697 39.000 -1.618 0.000 1.064 72 F HN -0.107 nan 8.300 nan 0.000 0.528 73 I N 0.371 120.763 120.570 -0.296 0.000 2.202 73 I HA -0.211 3.961 4.170 0.003 0.000 0.242 73 I C 2.112 178.161 176.117 -0.113 0.000 1.091 73 I CA 1.280 62.455 61.300 -0.209 0.000 1.368 73 I CB -1.262 36.383 38.000 -0.593 0.000 1.058 73 I HN 0.223 nan 8.210 nan 0.000 0.410 74 E N 0.959 121.077 120.200 -0.137 0.000 2.097 74 E HA -0.251 4.100 4.350 0.003 0.000 0.196 74 E C 1.625 178.210 176.600 -0.025 0.000 1.000 74 E CA 1.352 57.716 56.400 -0.061 0.000 0.804 74 E CB -0.180 29.474 29.700 -0.077 0.000 0.740 74 E HN 0.463 nan 8.360 nan 0.000 0.454 75 N N -0.497 118.182 118.700 -0.035 0.000 2.494 75 N HA -0.025 4.717 4.740 0.003 0.000 0.182 75 N C 0.825 176.358 175.510 0.037 0.000 1.076 75 N CA 1.057 54.108 53.050 0.000 0.000 0.908 75 N CB 0.593 39.084 38.487 0.007 0.000 0.967 75 N HN 0.297 nan 8.380 nan 0.000 0.449 76 G N 0.802 109.644 108.800 0.070 0.000 2.182 76 G HA2 -0.268 3.694 3.960 0.003 0.000 0.248 76 G HA3 -0.268 3.694 3.960 0.003 0.000 0.248 76 G C -0.343 174.685 174.900 0.214 0.000 1.042 76 G CA -0.138 45.046 45.100 0.139 0.000 0.775 76 G HN 0.383 nan 8.290 nan 0.000 0.501 77 E N -0.174 120.165 120.200 0.231 0.000 2.349 77 E HA 0.378 4.729 4.350 0.003 0.000 0.265 77 E C 0.257 177.203 176.600 0.577 0.000 1.064 77 E CA -0.608 55.958 56.400 0.276 0.000 0.886 77 E CB 0.757 30.535 29.700 0.130 0.000 1.036 77 E HN 0.639 nan 8.360 nan 0.000 0.413 78 H N 1.695 120.922 119.070 0.262 0.000 2.582 78 H HA 0.306 4.864 4.556 0.003 0.000 0.345 78 H C -0.516 174.989 175.328 0.296 0.000 1.104 78 H CA -0.650 55.486 56.048 0.147 0.000 1.390 78 H CB 0.460 30.220 29.762 -0.004 0.000 1.461 78 H HN 0.346 nan 8.280 nan 0.000 0.551 79 F N -0.479 119.508 119.950 0.061 0.000 2.645 79 F HA 0.476 5.005 4.527 0.003 0.000 0.310 79 F C -0.929 174.752 175.800 -0.199 0.000 1.102 79 F CA -1.520 56.393 58.000 -0.145 0.000 0.952 79 F CB 1.350 40.023 39.000 -0.545 0.000 1.326 79 F HN 0.336 nan 8.300 nan 0.000 0.456 80 R N 1.810 122.274 120.500 -0.059 0.000 2.486 80 R HA 0.837 5.179 4.340 0.003 0.000 0.286 80 R C -1.922 174.239 176.300 -0.232 0.000 0.999 80 R CA -0.604 55.383 56.100 -0.188 0.000 0.993 80 R CB 1.732 31.960 30.300 -0.119 0.000 1.084 80 R HN 0.726 nan 8.270 nan 0.000 0.487 81 V N 2.748 122.348 119.914 -0.524 0.000 2.769 81 V HA 0.495 4.616 4.120 0.003 0.000 0.312 81 V C -0.704 174.960 176.094 -0.716 0.000 1.061 81 V CA -0.722 61.151 62.300 -0.711 0.000 0.931 81 V CB 1.737 32.783 31.823 -1.296 0.000 1.010 81 V HN 0.904 nan 8.190 nan 0.000 0.433 82 E N 1.177 121.083 120.200 -0.489 0.000 2.307 82 E HA 0.639 4.991 4.350 0.003 0.000 0.280 82 E C -0.614 175.869 176.600 -0.194 0.000 0.900 82 E CA -0.265 55.950 56.400 -0.309 0.000 0.790 82 E CB 2.028 31.599 29.700 -0.214 0.000 1.261 82 E HN 0.949 nan 8.360 nan 0.000 0.405 83 G N 2.169 110.860 108.800 -0.182 0.000 2.766 83 G HA2 0.699 4.661 3.960 0.003 0.000 0.288 83 G HA3 0.699 4.661 3.960 0.003 0.000 0.288 83 G C -1.720 173.036 174.900 -0.240 0.000 1.408 83 G CA -0.626 44.456 45.100 -0.030 0.000 0.852 83 G HN 0.275 nan 8.290 nan 0.000 0.487 84 F N -0.278 119.689 119.950 0.029 0.000 2.539 84 F HA 0.485 5.013 4.527 0.002 0.000 0.318 84 F C -0.374 175.474 175.800 0.080 0.000 1.135 84 F CA -0.691 57.319 58.000 0.016 0.000 0.915 84 F CB 2.625 41.600 39.000 -0.042 0.000 1.176 84 F HN 0.549 nan 8.300 nan 0.000 0.440 85 H N 2.685 121.823 119.070 0.113 0.000 2.646 85 H HA 0.389 4.946 4.556 0.002 0.000 0.328 85 H C -0.553 174.820 175.328 0.074 0.000 0.998 85 H CA -0.739 55.367 56.048 0.097 0.000 1.225 85 H CB 0.871 30.683 29.762 0.083 0.000 1.457 85 H HN 0.592 nan 8.280 nan 0.000 0.505 86 D N 4.013 124.166 120.400 -0.413 0.000 2.837 86 D HA -0.171 4.470 4.640 0.003 0.000 0.230 86 D C 1.192 177.457 176.300 -0.058 0.000 1.152 86 D CA 2.019 55.878 54.000 -0.235 0.000 0.736 86 D CB -1.315 39.375 40.800 -0.182 0.000 1.084 86 D HN 1.099 nan 8.370 nan 0.000 0.429 87 G N -2.603 106.197 108.800 0.000 0.000 2.175 87 G HA2 -0.276 3.685 3.960 0.003 0.000 0.244 87 G HA3 -0.276 3.685 3.960 0.003 0.000 0.244 87 G C 0.306 175.265 174.900 0.099 0.000 0.982 87 G CA 0.135 45.268 45.100 0.055 0.000 0.641 87 G HN 0.696 nan 8.290 nan 0.000 0.527 88 V N 1.769 121.693 119.914 0.017 0.000 2.394 88 V HA 0.497 4.618 4.120 0.003 0.000 0.282 88 V C 1.034 176.983 176.094 -0.241 0.000 1.031 88 V CA -0.846 61.351 62.300 -0.172 0.000 0.881 88 V CB 1.585 33.126 31.823 -0.470 0.000 0.982 88 V HN 0.440 nan 8.190 nan 0.000 0.451 89 R N 4.831 125.097 120.500 -0.390 0.000 2.370 89 R HA 0.383 4.725 4.340 0.003 0.000 0.309 89 R C -0.990 175.072 176.300 -0.397 0.000 1.059 89 R CA -0.041 55.598 56.100 -0.770 0.000 0.981 89 R CB 0.196 30.078 30.300 -0.696 0.000 0.972 89 R HN 0.681 nan 8.270 nan 0.000 0.437 90 I N 3.841 124.219 120.570 -0.320 0.000 2.406 90 I HA 0.446 4.618 4.170 0.003 0.000 0.290 90 I C -0.357 175.793 176.117 0.056 0.000 0.999 90 I CA -0.506 60.778 61.300 -0.027 0.000 1.124 90 I CB 1.963 40.013 38.000 0.083 0.000 1.289 90 I HN 0.703 nan 8.210 nan 0.000 0.441 91 A N 6.213 129.137 122.820 0.173 0.000 2.539 91 A HA 0.923 5.244 4.320 0.003 0.000 0.296 91 A C -1.782 176.029 177.584 0.378 0.000 1.073 91 A CA -0.493 51.621 52.037 0.129 0.000 0.700 91 A CB 1.400 20.385 19.000 -0.025 0.000 1.296 91 A HN 0.878 nan 8.150 nan 0.000 0.405 92 W N -0.110 121.163 121.300 -0.046 0.000 2.959 92 W HA 0.754 5.416 4.660 0.003 0.000 0.358 92 W C -1.197 175.266 176.519 -0.093 0.000 1.228 92 W CA -0.634 56.678 57.345 -0.056 0.000 1.183 92 W CB 0.688 30.119 29.460 -0.048 0.000 1.467 92 W HN 0.633 nan 8.180 nan 0.000 0.578 93 E N 0.665 120.881 120.200 0.028 0.000 2.212 93 E HA 0.447 4.799 4.350 0.003 0.000 0.268 93 E C -1.416 175.047 176.600 -0.228 0.000 0.902 93 E CA -1.001 55.291 56.400 -0.181 0.000 0.779 93 E CB 2.343 31.980 29.700 -0.105 0.000 1.172 93 E HN 0.559 nan 8.360 nan 0.000 0.409 94 C N 3.450 122.369 119.300 -0.636 0.000 2.258 94 C HA 0.320 4.781 4.460 0.003 0.000 0.321 94 C C -0.644 173.912 174.990 -0.724 0.000 1.168 94 C CA -0.557 57.996 59.018 -0.775 0.000 1.531 94 C CB -0.875 26.043 27.740 -1.370 0.000 2.095 94 C HN 0.607 nan 8.230 nan 0.000 0.449 95 D N 5.864 125.969 120.400 -0.493 0.000 3.035 95 D HA 0.264 4.906 4.640 0.003 0.000 0.290 95 D C 0.252 176.171 176.300 -0.634 0.000 1.360 95 D CA 0.290 53.782 54.000 -0.847 0.000 0.862 95 D CB 0.032 40.441 40.800 -0.651 0.000 1.078 95 D HN 0.912 nan 8.370 nan 0.000 0.487 96 H N -2.296 116.577 119.070 -0.327 0.000 2.948 96 H HA 0.652 5.210 4.556 0.003 0.000 0.315 96 H C -1.314 174.066 175.328 0.085 0.000 1.360 96 H CA -1.073 54.937 56.048 -0.063 0.000 1.125 96 H CB 0.837 30.570 29.762 -0.049 0.000 1.844 96 H HN -0.091 nan 8.280 nan 0.000 0.529 97 A N 1.548 124.496 122.820 0.214 0.000 2.327 97 A HA 0.553 4.874 4.320 0.003 0.000 0.283 97 A C -0.080 177.635 177.584 0.218 0.000 1.127 97 A CA -0.634 51.512 52.037 0.182 0.000 0.810 97 A CB 0.173 19.270 19.000 0.162 0.000 1.066 97 A HN 0.503 nan 8.150 nan 0.000 0.492 98 L N 1.137 122.473 121.223 0.188 0.000 2.331 98 L HA 0.530 4.871 4.340 0.003 0.000 0.268 98 L C 0.540 177.529 176.870 0.198 0.000 1.015 98 L CA -0.808 54.164 54.840 0.220 0.000 0.807 98 L CB 1.325 43.535 42.059 0.251 0.000 1.293 98 L HN 0.719 nan 8.230 nan 0.000 0.451 99 K N 1.609 122.134 120.400 0.209 0.000 2.185 99 K HA 0.481 4.803 4.320 0.003 0.000 0.269 99 K C -0.941 175.784 176.600 0.209 0.000 0.987 99 K CA -0.525 55.866 56.287 0.174 0.000 0.865 99 K CB 1.005 33.589 32.500 0.140 0.000 1.090 99 K HN 0.457 nan 8.250 nan 0.000 0.450 100 I N 2.916 123.599 120.570 0.188 0.000 2.352 100 I HA 0.086 4.258 4.170 0.003 0.000 0.290 100 I C 0.407 176.583 176.117 0.099 0.000 1.036 100 I CA 0.057 61.475 61.300 0.197 0.000 1.336 100 I CB 1.404 39.524 38.000 0.200 0.000 1.407 100 I HN 0.587 nan 8.210 nan 0.000 0.497 101 S N 5.312 121.044 115.700 0.053 0.000 2.880 101 S HA 0.529 5.001 4.470 0.003 0.000 0.308 101 S C -1.291 173.299 174.600 -0.015 0.000 1.195 101 S CA -0.696 57.518 58.200 0.025 0.000 0.866 101 S CB 1.815 65.039 63.200 0.041 0.000 1.254 101 S HN 0.620 nan 8.310 nan 0.000 0.571 102 E N 0.327 120.519 120.200 -0.013 0.000 2.266 102 E HA 0.637 4.988 4.350 0.003 0.000 0.268 102 E C -1.784 174.805 176.600 -0.019 0.000 0.879 102 E CA -0.746 55.643 56.400 -0.019 0.000 0.762 102 E CB 2.410 32.100 29.700 -0.016 0.000 1.199 102 E HN 0.294 nan 8.360 nan 0.000 0.422 103 V N 2.291 122.200 119.914 -0.008 0.000 2.760 103 V HA 0.192 4.314 4.120 0.003 0.000 0.309 103 V C -0.972 175.130 176.094 0.014 0.000 1.077 103 V CA -0.321 61.963 62.300 -0.025 0.000 0.910 103 V CB 1.809 33.593 31.823 -0.066 0.000 1.008 103 V HN 0.865 nan 8.190 nan 0.000 0.424 104 D N 4.704 125.106 120.400 0.002 0.000 2.704 104 D HA -0.145 4.497 4.640 0.003 0.000 0.232 104 D C 1.144 177.513 176.300 0.115 0.000 1.183 104 D CA 2.123 56.140 54.000 0.028 0.000 0.647 104 D CB -1.075 39.723 40.800 -0.003 0.000 1.013 104 D HN 1.892 nan 8.370 nan 0.000 0.415 105 G N -0.130 108.719 108.800 0.083 0.000 2.196 105 G HA2 -0.349 3.613 3.960 0.003 0.000 0.268 105 G HA3 -0.349 3.613 3.960 0.003 0.000 0.268 105 G C 0.195 175.108 174.900 0.022 0.000 0.975 105 G CA 0.794 45.934 45.100 0.067 0.000 0.648 105 G HN 0.739 nan 8.290 nan 0.000 0.538 106 H N -0.923 118.127 119.070 -0.033 0.000 2.572 106 H HA 0.637 5.195 4.556 0.003 0.000 0.359 106 H C 0.460 175.749 175.328 -0.064 0.000 1.134 106 H CA -0.669 55.356 56.048 -0.037 0.000 1.187 106 H CB 1.126 30.873 29.762 -0.025 0.000 1.597 106 H HN 0.370 nan 8.280 nan 0.000 0.524 107 R N 1.895 122.384 120.500 -0.019 0.000 2.590 107 R HA 0.397 4.738 4.340 0.003 0.000 0.274 107 R C -0.693 175.476 176.300 -0.220 0.000 1.061 107 R CA 0.043 56.078 56.100 -0.108 0.000 1.081 107 R CB -0.016 30.211 30.300 -0.122 0.000 0.984 107 R HN 0.791 nan 8.270 nan 0.000 0.448 108 C N 2.218 121.328 119.300 -0.316 0.000 3.291 108 C HA 0.661 5.123 4.460 0.003 0.000 0.316 108 C C -1.751 172.971 174.990 -0.445 0.000 1.391 108 C CA -1.277 57.502 59.018 -0.399 0.000 1.394 108 C CB 0.930 28.615 27.740 -0.092 0.000 1.744 108 C HN 0.776 nan 8.230 nan 0.000 0.461 109 Y N 1.517 121.891 120.300 0.123 0.000 2.350 109 Y HA 0.708 5.260 4.550 0.003 0.000 0.338 109 Y C 0.584 176.583 175.900 0.164 0.000 0.961 109 Y CA -0.393 57.785 58.100 0.130 0.000 1.100 109 Y CB 1.870 40.406 38.460 0.126 0.000 1.179 109 Y HN 0.963 nan 8.280 nan 0.000 0.454 110 S N 0.678 116.553 115.700 0.292 0.000 2.634 110 S HA 1.025 5.497 4.470 0.003 0.000 0.296 110 S C -0.184 174.561 174.600 0.241 0.000 1.104 110 S CA -0.542 57.805 58.200 0.246 0.000 0.920 110 S CB 2.505 65.824 63.200 0.199 0.000 1.111 110 S HN 1.139 nan 8.310 nan 0.000 0.493 111 G N -0.063 108.874 108.800 0.228 0.000 2.428 111 G HA2 0.637 4.599 3.960 0.003 0.000 0.304 111 G HA3 0.637 4.599 3.960 0.003 0.000 0.304 111 G C -3.591 171.408 174.900 0.166 0.000 1.303 111 G CA -0.961 44.278 45.100 0.232 0.000 0.825 111 G HN 0.600 nan 8.290 nan 0.000 0.484 112 P HA 0.323 nan 4.420 nan 0.000 0.272 112 P C 0.393 177.712 177.300 0.032 0.000 1.223 112 P CA -0.293 62.821 63.100 0.023 0.000 0.784 112 P CB 0.827 32.486 31.700 -0.067 0.000 0.923 113 L N 3.248 124.453 121.223 -0.031 0.000 2.499 113 L HA 0.099 4.440 4.340 0.003 0.000 0.281 113 L C -1.437 175.380 176.870 -0.089 0.000 1.234 113 L CA -1.325 53.461 54.840 -0.091 0.000 0.839 113 L CB -0.554 41.429 42.059 -0.127 0.000 1.104 113 L HN 0.314 nan 8.230 nan 0.000 0.500 114 P HA 0.052 nan 4.420 nan 0.000 0.275 114 P C -0.651 176.591 177.300 -0.096 0.000 1.228 114 P CA -0.314 62.725 63.100 -0.101 0.000 0.786 114 P CB 0.693 32.277 31.700 -0.195 0.000 0.927 115 Q N 0.188 119.958 119.800 -0.049 0.000 2.403 115 Q HA 0.072 4.414 4.340 0.003 0.000 0.203 115 Q C 0.199 176.177 176.000 -0.037 0.000 0.932 115 Q CA 0.718 56.491 55.803 -0.049 0.000 0.945 115 Q CB 0.606 29.319 28.738 -0.041 0.000 1.045 115 Q HN 0.584 nan 8.270 nan 0.000 0.511 116 E N 0.121 120.308 120.200 -0.021 0.000 2.311 116 E HA 0.364 4.716 4.350 0.003 0.000 0.281 116 E C -1.815 174.808 176.600 0.039 0.000 0.905 116 E CA -0.353 56.049 56.400 0.003 0.000 0.778 116 E CB 2.291 32.001 29.700 0.017 0.000 1.240 116 E HN -0.154 nan 8.360 nan 0.000 0.410 117 V N 2.309 122.245 119.914 0.037 0.000 2.789 117 V HA 0.483 4.605 4.120 0.003 0.000 0.311 117 V C 0.089 176.253 176.094 0.116 0.000 1.073 117 V CA -0.751 61.609 62.300 0.100 0.000 0.921 117 V CB 2.033 33.867 31.823 0.019 0.000 1.009 117 V HN 0.845 nan 8.190 nan 0.000 0.426 118 T N 0.826 115.473 114.554 0.155 0.000 2.928 118 T HA 0.676 5.028 4.350 0.003 0.000 0.284 118 T C -1.078 173.744 174.700 0.204 0.000 1.008 118 T CA -0.497 61.692 62.100 0.148 0.000 1.057 118 T CB 1.455 70.391 68.868 0.114 0.000 1.018 118 T HN 0.677 nan 8.240 nan 0.000 0.493 119 Y N 1.867 122.208 120.300 0.069 0.000 2.322 119 Y HA 0.449 5.000 4.550 0.003 0.000 0.324 119 Y C -1.012 174.974 175.900 0.143 0.000 1.027 119 Y CA -0.917 57.233 58.100 0.083 0.000 1.179 119 Y CB 1.123 39.620 38.460 0.062 0.000 1.136 119 Y HN 1.035 nan 8.280 nan 0.000 0.449 120 H N 5.097 124.118 119.070 -0.083 0.000 2.823 120 H HA 0.323 4.881 4.556 0.002 0.000 0.332 120 H C -1.361 173.904 175.328 -0.105 0.000 0.980 120 H CA -0.973 55.069 56.048 -0.010 0.000 1.286 120 H CB 1.419 31.195 29.762 0.022 0.000 1.541 120 H HN 0.619 nan 8.280 nan 0.000 0.521 121 Q N 4.375 124.239 119.800 0.107 0.000 2.360 121 Q HA 0.199 4.540 4.340 0.003 0.000 0.254 121 Q C -0.284 175.667 176.000 -0.081 0.000 0.975 121 Q CA -0.301 55.489 55.803 -0.022 0.000 0.912 121 Q CB 0.546 29.320 28.738 0.061 0.000 1.212 121 Q HN 0.744 nan 8.270 nan 0.000 0.452 122 R N 3.269 123.653 120.500 -0.192 0.000 2.468 122 R HA 0.243 4.585 4.340 0.003 0.000 0.280 122 R C 1.271 177.591 176.300 0.034 0.000 0.963 122 R CA -0.228 55.744 56.100 -0.213 0.000 1.083 122 R CB 0.418 30.480 30.300 -0.396 0.000 1.200 122 R HN 0.525 nan 8.270 nan 0.000 0.541 123 R N 1.633 122.173 120.500 0.068 0.000 2.080 123 R HA -0.121 4.221 4.340 0.003 0.000 0.236 123 R C 1.252 177.643 176.300 0.152 0.000 1.137 123 R CA 1.789 57.971 56.100 0.138 0.000 0.943 123 R CB 0.001 30.363 30.300 0.102 0.000 0.846 123 R HN 0.133 nan 8.270 nan 0.000 0.431 124 N N 0.577 119.343 118.700 0.110 0.000 2.104 124 N HA -0.154 4.588 4.740 0.003 0.000 0.190 124 N C 1.590 177.146 175.510 0.077 0.000 1.024 124 N CA 1.554 54.656 53.050 0.086 0.000 0.853 124 N CB -0.494 38.046 38.487 0.088 0.000 1.008 124 N HN 0.351 nan 8.380 nan 0.000 0.424 125 A N 0.590 123.484 122.820 0.123 0.000 1.892 125 A HA -0.181 4.141 4.320 0.003 0.000 0.218 125 A C 2.118 179.689 177.584 -0.023 0.000 1.188 125 A CA 1.215 53.314 52.037 0.103 0.000 0.631 125 A CB -0.989 18.192 19.000 0.301 0.000 0.822 125 A HN 0.295 nan 8.150 nan 0.000 0.447 126 F N 0.669 120.615 119.950 -0.007 0.000 2.134 126 F HA -0.094 4.434 4.527 0.002 0.000 0.299 126 F C 2.346 178.074 175.800 -0.121 0.000 1.097 126 F CA 1.545 59.538 58.000 -0.012 0.000 1.264 126 F CB -0.520 38.554 39.000 0.123 0.000 1.001 126 F HN 0.145 nan 8.300 nan 0.000 0.479 127 R N -0.011 120.411 120.500 -0.130 0.000 2.081 127 R HA -0.117 4.225 4.340 0.003 0.000 0.235 127 R C 2.460 178.636 176.300 -0.206 0.000 1.131 127 R CA 1.241 57.205 56.100 -0.228 0.000 0.960 127 R CB -0.852 29.392 30.300 -0.094 0.000 0.856 127 R HN 0.361 nan 8.270 nan 0.000 0.436 128 A N 1.367 124.091 122.820 -0.160 0.000 1.865 128 A HA -0.183 4.139 4.320 0.003 0.000 0.217 128 A C 2.395 179.837 177.584 -0.237 0.000 1.191 128 A CA 1.900 53.842 52.037 -0.158 0.000 0.623 128 A CB -0.818 18.108 19.000 -0.123 0.000 0.826 128 A HN 0.414 nan 8.150 nan 0.000 0.444 129 A N -0.492 122.091 122.820 -0.395 0.000 1.940 129 A HA -0.040 4.282 4.320 0.003 0.000 0.219 129 A C 2.032 179.452 177.584 -0.272 0.000 1.176 129 A CA 1.497 53.266 52.037 -0.445 0.000 0.631 129 A CB -0.616 17.845 19.000 -0.898 0.000 0.814 129 A HN 0.490 nan 8.150 nan 0.000 0.446 130 L N -1.646 119.383 121.223 -0.323 0.000 2.551 130 L HA -0.042 4.300 4.340 0.003 0.000 0.228 130 L C 0.484 177.252 176.870 -0.170 0.000 1.153 130 L CA 0.737 55.410 54.840 -0.277 0.000 0.851 130 L CB -0.307 41.495 42.059 -0.428 0.000 0.959 130 L HN 0.382 nan 8.230 nan 0.000 0.451 131 K N -0.668 119.645 120.400 -0.145 0.000 3.117 131 K HA -0.202 4.119 4.320 0.003 0.000 0.269 131 K C 0.618 177.178 176.600 -0.067 0.000 1.098 131 K CA 0.233 56.471 56.287 -0.082 0.000 0.785 131 K CB -1.674 30.800 32.500 -0.044 0.000 1.242 131 K HN 0.306 nan 8.250 nan 0.000 0.491 132 L N -0.645 120.521 121.223 -0.095 0.000 2.585 132 L HA 0.089 4.431 4.340 0.003 0.000 0.226 132 L C 0.849 177.686 176.870 -0.055 0.000 1.113 132 L CA 0.432 55.227 54.840 -0.075 0.000 0.876 132 L CB 0.400 42.396 42.059 -0.104 0.000 1.072 132 L HN 0.411 nan 8.230 nan 0.000 0.468 133 S N -2.694 112.973 115.700 -0.054 0.000 2.643 133 S HA 0.299 4.770 4.470 0.003 0.000 0.270 133 S C -0.599 173.988 174.600 -0.022 0.000 1.166 133 S CA -0.671 57.511 58.200 -0.031 0.000 0.815 133 S CB 1.637 64.822 63.200 -0.026 0.000 1.139 133 S HN 0.090 nan 8.310 nan 0.000 0.472 134 Q N -0.052 119.747 119.800 -0.001 0.000 2.475 134 Q HA -0.145 4.197 4.340 0.003 0.000 0.280 134 Q C -0.788 175.229 176.000 0.028 0.000 1.234 134 Q CA 0.817 56.630 55.803 0.016 0.000 0.873 134 Q CB -2.115 26.631 28.738 0.012 0.000 1.256 134 Q HN 0.684 nan 8.270 nan 0.000 0.475 135 L N -0.019 121.215 121.223 0.018 0.000 2.326 135 L HA 0.323 4.665 4.340 0.003 0.000 0.278 135 L C 0.967 177.855 176.870 0.030 0.000 1.092 135 L CA -0.806 54.050 54.840 0.027 0.000 0.810 135 L CB 1.116 43.174 42.059 -0.001 0.000 1.153 135 L HN -0.158 nan 8.230 nan 0.000 0.439 136 V N 2.403 122.352 119.914 0.058 0.000 2.617 136 V HA -0.087 4.035 4.120 0.003 0.000 0.304 136 V C 0.251 176.328 176.094 -0.029 0.000 1.040 136 V CA 0.105 62.416 62.300 0.018 0.000 1.149 136 V CB 0.371 32.199 31.823 0.007 0.000 0.914 136 V HN 0.625 nan 8.190 nan 0.000 0.487 137 D N 3.905 124.275 120.400 -0.051 0.000 2.351 137 D HA 0.449 5.091 4.640 0.003 0.000 0.251 137 D C -0.069 176.160 176.300 -0.119 0.000 1.137 137 D CA 0.085 54.041 54.000 -0.073 0.000 0.879 137 D CB 1.273 42.038 40.800 -0.058 0.000 1.181 137 D HN 0.507 nan 8.370 nan 0.000 0.448 138 I N -0.620 119.868 120.570 -0.136 0.000 2.892 138 I HA 0.537 4.708 4.170 0.003 0.000 0.306 138 I C -0.986 175.044 176.117 -0.144 0.000 1.078 138 I CA -0.799 60.365 61.300 -0.226 0.000 1.032 138 I CB 1.838 39.696 38.000 -0.237 0.000 1.229 138 I HN 0.033 nan 8.210 nan 0.000 0.435 139 I N 4.598 125.044 120.570 -0.206 0.000 2.509 139 I HA 0.456 4.628 4.170 0.003 0.000 0.293 139 I C -1.169 174.937 176.117 -0.017 0.000 1.020 139 I CA -0.579 60.683 61.300 -0.064 0.000 1.088 139 I CB 1.809 39.768 38.000 -0.069 0.000 1.267 139 I HN 0.574 nan 8.210 nan 0.000 0.430 140 L N 6.381 127.689 121.223 0.141 0.000 2.345 140 L HA 0.594 4.936 4.340 0.003 0.000 0.274 140 L C -1.120 175.798 176.870 0.081 0.000 0.999 140 L CA 0.253 55.213 54.840 0.200 0.000 0.849 140 L CB 0.998 43.206 42.059 0.249 0.000 1.220 140 L HN 0.494 nan 8.230 nan 0.000 0.422 141 D N 2.632 123.111 120.400 0.132 0.000 2.552 141 D HA 0.899 5.540 4.640 0.003 0.000 0.239 141 D C -0.771 175.653 176.300 0.206 0.000 1.139 141 D CA 0.237 54.307 54.000 0.118 0.000 0.914 141 D CB 2.600 43.443 40.800 0.073 0.000 1.461 141 D HN 0.779 nan 8.370 nan 0.000 0.462 142 G N -0.863 108.047 108.800 0.185 0.000 2.355 142 G HA2 0.495 4.456 3.960 0.003 0.000 0.296 142 G HA3 0.495 4.456 3.960 0.003 0.000 0.296 142 G C 0.197 175.124 174.900 0.044 0.000 1.507 142 G CA 0.135 45.326 45.100 0.153 0.000 0.823 142 G HN 0.522 nan 8.290 nan 0.000 0.569 143 A N -0.351 122.402 122.820 -0.112 0.000 1.986 143 A HA -0.071 4.251 4.320 0.003 0.000 0.220 143 A C 1.608 179.034 177.584 -0.263 0.000 1.171 143 A CA 2.157 54.045 52.037 -0.248 0.000 0.640 143 A CB -0.602 18.146 19.000 -0.419 0.000 0.811 143 A HN 0.684 nan 8.150 nan 0.000 0.451 144 H N -1.849 117.223 119.070 0.002 0.000 2.539 144 H HA 0.217 4.775 4.556 0.003 0.000 0.269 144 H C 0.031 175.440 175.328 0.136 0.000 0.980 144 H CA -0.281 55.764 56.048 -0.006 0.000 1.152 144 H CB -0.243 29.418 29.762 -0.168 0.000 1.407 144 H HN 0.385 nan 8.280 nan 0.000 0.564 145 L N 2.339 123.730 121.223 0.280 0.000 2.360 145 L HA 0.134 4.476 4.340 0.003 0.000 0.276 145 L C 0.104 177.034 176.870 0.100 0.000 1.121 145 L CA -0.136 54.840 54.840 0.228 0.000 0.845 145 L CB 0.439 42.583 42.059 0.141 0.000 1.143 145 L HN -0.103 nan 8.230 nan 0.000 0.452 146 K N 4.543 124.984 120.400 0.068 0.000 2.143 146 K HA 0.731 5.052 4.320 0.003 0.000 0.272 146 K C 0.083 176.680 176.600 -0.006 0.000 1.001 146 K CA -0.196 56.108 56.287 0.029 0.000 0.915 146 K CB 1.101 33.615 32.500 0.023 0.000 1.047 146 K HN 0.941 nan 8.250 nan 0.000 0.458 147 G N 1.870 110.665 108.800 -0.009 0.000 2.705 147 G HA2 -0.199 3.763 3.960 0.003 0.000 0.686 147 G HA3 -0.199 3.763 3.960 0.003 0.000 0.686 147 G C -0.993 173.896 174.900 -0.019 0.000 1.285 147 G CA -0.999 44.088 45.100 -0.022 0.000 0.800 147 G HN 0.666 nan 8.290 nan 0.000 0.611 148 N N 0.517 119.206 118.700 -0.019 0.000 2.524 148 N HA 0.625 5.367 4.740 0.003 0.000 0.283 148 N C 0.581 176.080 175.510 -0.019 0.000 1.142 148 N CA 0.976 54.017 53.050 -0.015 0.000 0.984 148 N CB 1.549 40.029 38.487 -0.012 0.000 1.155 148 N HN 2.164 nan 8.380 nan 0.000 0.467 149 G N -0.303 108.489 108.800 -0.013 0.000 2.907 149 G HA2 0.099 4.060 3.960 0.003 0.000 0.686 149 G HA3 0.099 4.060 3.960 0.003 0.000 0.686 149 G C -0.266 174.625 174.900 -0.014 0.000 1.115 149 G CA -0.394 44.698 45.100 -0.012 0.000 0.760 149 G HN 0.752 nan 8.290 nan 0.000 0.620 153 G N 1.405 110.221 108.800 0.027 0.000 2.846 153 G HA2 0.617 4.579 3.960 0.003 0.000 0.299 153 G HA3 0.617 4.579 3.960 0.003 0.000 0.299 153 G C -1.582 173.153 174.900 -0.274 0.000 1.242 153 G CA -0.534 44.373 45.100 -0.322 0.000 0.800 153 G HN 0.141 nan 8.290 nan 0.000 0.538 154 K N -0.132 120.052 120.400 -0.359 0.000 2.464 154 K HA 0.482 4.804 4.320 0.003 0.000 0.253 154 K C -1.473 175.044 176.600 -0.139 0.000 0.933 154 K CA -0.836 55.339 56.287 -0.186 0.000 0.801 154 K CB 2.621 35.039 32.500 -0.137 0.000 1.271 154 K HN 0.376 nan 8.250 nan 0.000 0.430 155 L N 3.800 125.004 121.223 -0.031 0.000 2.361 155 L HA 0.154 4.495 4.340 0.003 0.000 0.278 155 L C 0.723 177.628 176.870 0.058 0.000 1.113 155 L CA 0.477 55.351 54.840 0.057 0.000 0.849 155 L CB 0.038 42.170 42.059 0.122 0.000 1.155 155 L HN 0.701 nan 8.230 nan 0.000 0.452 156 L N 2.834 124.095 121.223 0.064 0.000 2.253 156 L HA 0.299 4.640 4.340 0.003 0.000 0.205 156 L C -0.035 176.879 176.870 0.073 0.000 1.078 156 L CA 0.332 55.211 54.840 0.064 0.000 0.805 156 L CB 0.155 42.267 42.059 0.087 0.000 0.963 156 L HN 0.726 nan 8.230 nan 0.000 0.459 157 D N -1.075 119.381 120.400 0.093 0.000 2.803 157 D HA 0.464 5.106 4.640 0.003 0.000 0.218 157 D C -1.479 174.899 176.300 0.130 0.000 1.245 157 D CA -0.404 53.651 54.000 0.091 0.000 0.821 157 D CB 2.360 43.189 40.800 0.048 0.000 1.626 157 D HN -0.055 nan 8.370 nan 0.000 0.487 158 I N 2.110 122.778 120.570 0.163 0.000 2.802 158 I HA 0.693 4.864 4.170 0.003 0.000 0.298 158 I C -1.064 175.173 176.117 0.199 0.000 1.176 158 I CA -0.242 61.194 61.300 0.226 0.000 1.025 158 I CB 1.710 39.928 38.000 0.363 0.000 1.243 158 I HN 0.612 nan 8.210 nan 0.000 0.424 159 S N 4.542 120.376 115.700 0.224 0.000 2.851 159 S HA 0.681 5.153 4.470 0.003 0.000 0.313 159 S C 0.657 175.423 174.600 0.277 0.000 1.163 159 S CA -0.007 58.311 58.200 0.197 0.000 0.850 159 S CB 1.296 64.571 63.200 0.124 0.000 1.245 159 S HN 0.804 nan 8.310 nan 0.000 0.558 160 A N 0.576 123.520 122.820 0.206 0.000 2.015 160 A HA 0.079 4.401 4.320 0.003 0.000 0.219 160 A C 2.091 179.852 177.584 0.296 0.000 1.163 160 A CA 2.135 54.295 52.037 0.204 0.000 0.646 160 A CB -1.481 17.597 19.000 0.130 0.000 0.806 160 A HN 1.303 nan 8.150 nan 0.000 0.448 161 T N -5.127 109.584 114.554 0.261 0.000 3.014 161 T HA 0.501 4.853 4.350 0.003 0.000 0.250 161 T C 0.760 175.513 174.700 0.089 0.000 1.060 161 T CA 0.874 63.111 62.100 0.228 0.000 1.040 161 T CB 0.454 69.388 68.868 0.111 0.000 0.971 161 T HN 1.054 nan 8.240 nan 0.000 0.497 162 G N -0.055 108.710 108.800 -0.059 0.000 2.489 162 G HA2 0.510 4.471 3.960 0.003 0.000 0.305 162 G HA3 0.510 4.471 3.960 0.003 0.000 0.305 162 G C -1.352 173.320 174.900 -0.380 0.000 1.311 162 G CA -0.286 44.463 45.100 -0.586 0.000 0.813 162 G HN 0.972 nan 8.290 nan 0.000 0.480 163 C N -1.660 117.394 119.300 -0.410 0.000 3.318 163 C HA 0.909 5.371 4.460 0.003 0.000 0.322 163 C C -0.913 174.035 174.990 -0.070 0.000 1.398 163 C CA -1.373 57.567 59.018 -0.130 0.000 1.339 163 C CB 1.224 28.966 27.740 0.003 0.000 1.668 163 C HN 0.894 nan 8.230 nan 0.000 0.462 164 K N 0.978 121.388 120.400 0.017 0.000 2.221 164 K HA 0.844 5.165 4.320 0.003 0.000 0.258 164 K C -1.138 175.509 176.600 0.078 0.000 0.944 164 K CA -0.268 56.051 56.287 0.054 0.000 0.823 164 K CB 1.634 34.165 32.500 0.053 0.000 1.113 164 K HN 0.643 nan 8.250 nan 0.000 0.431 165 L N 1.274 122.547 121.223 0.083 0.000 2.309 165 L HA 0.645 4.986 4.340 0.003 0.000 0.261 165 L C -0.441 176.357 176.870 -0.121 0.000 1.021 165 L CA -1.210 53.606 54.840 -0.039 0.000 0.823 165 L CB 1.909 43.923 42.059 -0.074 0.000 1.366 165 L HN 0.483 nan 8.230 nan 0.000 0.423 166 R N 0.619 120.854 120.500 -0.442 0.000 2.575 166 R HA 0.699 5.041 4.340 0.003 0.000 0.293 166 R C -2.072 173.744 176.300 -0.807 0.000 0.983 166 R CA -0.432 55.353 56.100 -0.524 0.000 0.887 166 R CB 1.563 31.657 30.300 -0.343 0.000 1.184 166 R HN 0.463 nan 8.270 nan 0.000 0.445 167 F N 1.197 121.006 119.950 -0.235 0.000 2.565 167 F HA 0.334 4.863 4.527 0.003 0.000 0.313 167 F C 0.259 175.965 175.800 -0.157 0.000 1.091 167 F CA -0.794 57.118 58.000 -0.146 0.000 0.915 167 F CB 2.025 40.965 39.000 -0.099 0.000 1.208 167 F HN 0.407 nan 8.300 nan 0.000 0.453 168 E N 1.383 121.626 120.200 0.071 0.000 2.354 168 E HA 0.484 4.836 4.350 0.003 0.000 0.269 168 E C 0.432 177.070 176.600 0.063 0.000 1.036 168 E CA 0.529 56.946 56.400 0.029 0.000 0.876 168 E CB 0.942 30.652 29.700 0.017 0.000 1.009 168 E HN 0.917 nan 8.360 nan 0.000 0.416 169 G N 3.281 112.127 108.800 0.078 0.000 2.760 169 G HA2 -0.266 3.696 3.960 0.003 0.000 0.246 169 G HA3 -0.266 3.696 3.960 0.003 0.000 0.246 169 G C -0.431 174.532 174.900 0.104 0.000 1.359 169 G CA -0.387 44.764 45.100 0.084 0.000 0.861 169 G HN 0.605 nan 8.290 nan 0.000 0.541 170 N N 0.313 118.941 118.700 -0.120 0.000 2.469 170 N HA 0.372 5.114 4.740 0.003 0.000 0.239 170 N C 1.108 176.484 175.510 -0.222 0.000 1.053 170 N CA 0.313 53.116 53.050 -0.413 0.000 0.937 170 N CB 0.986 38.928 38.487 -0.908 0.000 1.163 170 N HN 1.422 nan 8.380 nan 0.000 0.509 171 V N 0.496 120.326 119.914 -0.141 0.000 3.214 171 V HA 0.296 4.418 4.120 0.003 0.000 0.330 171 V C 1.323 177.320 176.094 -0.161 0.000 1.403 171 V CA -0.110 62.089 62.300 -0.167 0.000 1.143 171 V CB -0.247 31.431 31.823 -0.240 0.000 1.098 171 V HN 0.414 nan 8.190 nan 0.000 0.463 172 E N 2.518 122.646 120.200 -0.120 0.000 2.070 172 E HA -0.271 4.081 4.350 0.003 0.000 0.197 172 E C 1.734 178.291 176.600 -0.070 0.000 1.004 172 E CA 2.110 58.469 56.400 -0.069 0.000 0.805 172 E CB -0.015 29.663 29.700 -0.036 0.000 0.744 172 E HN 0.960 nan 8.360 nan 0.000 0.451 173 D N 0.013 120.362 120.400 -0.084 0.000 2.269 173 D HA -0.141 4.501 4.640 0.003 0.000 0.208 173 D C 1.537 177.805 176.300 -0.054 0.000 0.963 173 D CA 0.577 54.541 54.000 -0.059 0.000 0.864 173 D CB -0.465 40.300 40.800 -0.059 0.000 0.936 173 D HN 0.063 nan 8.370 nan 0.000 0.505 174 R N -0.257 120.192 120.500 -0.085 0.000 2.241 174 R HA 0.099 4.441 4.340 0.003 0.000 0.224 174 R C 0.544 176.807 176.300 -0.060 0.000 1.101 174 R CA 0.484 56.533 56.100 -0.085 0.000 0.995 174 R CB -0.085 30.127 30.300 -0.146 0.000 0.870 174 R HN 0.275 nan 8.270 nan 0.000 0.463 175 L N -0.233 120.953 121.223 -0.060 0.000 2.303 175 L HA 0.395 4.736 4.340 0.003 0.000 0.266 175 L C -0.450 176.464 176.870 0.074 0.000 1.011 175 L CA -0.862 53.969 54.840 -0.015 0.000 0.818 175 L CB 2.017 44.001 42.059 -0.125 0.000 1.326 175 L HN -0.083 nan 8.230 nan 0.000 0.435 176 Q N 1.547 121.453 119.800 0.177 0.000 2.275 176 Q HA 0.447 4.789 4.340 0.003 0.000 0.266 176 Q C -1.509 174.552 176.000 0.102 0.000 1.002 176 Q CA -0.594 55.274 55.803 0.109 0.000 0.761 176 Q CB 2.026 30.810 28.738 0.078 0.000 1.255 176 Q HN 0.507 nan 8.270 nan 0.000 0.446 177 L N 2.612 123.865 121.223 0.049 0.000 2.485 177 L HA 0.239 4.580 4.340 0.003 0.000 0.275 177 L C 1.366 178.229 176.870 -0.013 0.000 1.207 177 L CA 1.348 56.203 54.840 0.025 0.000 0.855 177 L CB 0.397 42.457 42.059 0.002 0.000 1.114 177 L HN 1.098 nan 8.230 nan 0.000 0.485 178 G N 1.675 110.457 108.800 -0.030 0.000 2.225 178 G HA2 -0.298 3.663 3.960 0.003 0.000 0.254 178 G HA3 -0.298 3.663 3.960 0.003 0.000 0.254 178 G C 0.151 174.979 174.900 -0.120 0.000 0.988 178 G CA 0.176 45.232 45.100 -0.072 0.000 0.625 178 G HN 0.576 nan 8.290 nan 0.000 0.527 179 Q N 0.609 120.335 119.800 -0.124 0.000 2.299 179 Q HA 0.598 4.940 4.340 0.003 0.000 0.246 179 Q C 0.192 175.942 176.000 -0.416 0.000 0.935 179 Q CA -0.368 55.247 55.803 -0.314 0.000 0.887 179 Q CB 1.511 30.017 28.738 -0.388 0.000 1.223 179 Q HN 0.407 nan 8.270 nan 0.000 0.439 180 V N 5.157 124.783 119.914 -0.481 0.000 2.432 180 V HA 0.246 4.368 4.120 0.003 0.000 0.275 180 V C -0.925 174.870 176.094 -0.499 0.000 1.043 180 V CA -0.426 61.630 62.300 -0.406 0.000 0.925 180 V CB 0.279 31.860 31.823 -0.403 0.000 0.985 180 V HN 0.670 nan 8.190 nan 0.000 0.466 181 Y N 3.935 124.257 120.300 0.036 0.000 2.369 181 Y HA 0.320 4.872 4.550 0.003 0.000 0.337 181 Y C 1.228 177.195 175.900 0.112 0.000 0.961 181 Y CA -0.763 57.389 58.100 0.087 0.000 1.186 181 Y CB 1.235 39.754 38.460 0.097 0.000 1.139 181 Y HN 0.734 nan 8.280 nan 0.000 0.494 182 E N 2.686 122.996 120.200 0.183 0.000 2.479 182 E HA 0.028 4.380 4.350 0.003 0.000 0.193 182 E C -0.139 176.568 176.600 0.178 0.000 1.049 182 E CA 0.232 56.729 56.400 0.161 0.000 0.870 182 E CB 0.235 29.994 29.700 0.098 0.000 0.944 182 E HN 0.585 nan 8.360 nan 0.000 0.492 183 R N 0.885 121.508 120.500 0.205 0.000 2.724 183 R HA 0.263 4.605 4.340 0.003 0.000 0.284 183 R C -1.204 175.236 176.300 0.233 0.000 1.481 183 R CA -0.504 55.703 56.100 0.178 0.000 1.652 183 R CB 0.053 30.419 30.300 0.111 0.000 1.175 183 R HN -0.015 nan 8.270 nan 0.000 0.613 184 F N 2.184 122.215 119.950 0.135 0.000 2.404 184 F HA 0.366 4.894 4.527 0.003 0.000 0.345 184 F C -0.370 175.492 175.800 0.104 0.000 1.110 184 F CA -0.250 57.833 58.000 0.139 0.000 1.130 184 F CB 0.757 39.874 39.000 0.195 0.000 1.129 184 F HN 0.005 nan 8.300 nan 0.000 0.500 185 K N 4.850 124.928 120.400 -0.537 0.000 2.469 185 K HA 0.840 5.161 4.320 0.003 0.000 0.254 185 K C -1.616 174.596 176.600 -0.646 0.000 0.939 185 K CA -1.225 54.811 56.287 -0.418 0.000 0.812 185 K CB 2.159 34.539 32.500 -0.200 0.000 1.301 185 K HN 0.594 nan 8.250 nan 0.000 0.433 186 A N 1.289 123.870 122.820 -0.398 0.000 2.359 186 A HA 0.713 5.035 4.320 0.003 0.000 0.303 186 A C 0.034 177.494 177.584 -0.205 0.000 1.066 186 A CA -0.557 51.292 52.037 -0.312 0.000 0.730 186 A CB 1.257 20.117 19.000 -0.233 0.000 1.211 186 A HN 0.773 nan 8.150 nan 0.000 0.439 187 G N 1.079 109.781 108.800 -0.165 0.000 2.525 187 G HA2 0.322 4.283 3.960 0.003 0.000 0.276 187 G HA3 0.322 4.283 3.960 0.003 0.000 0.276 187 G C -0.009 174.818 174.900 -0.122 0.000 1.388 187 G CA -0.540 44.490 45.100 -0.116 0.000 1.050 187 G HN 0.720 nan 8.290 nan 0.000 0.520 188 N N 0.640 119.297 118.700 -0.072 0.000 2.503 188 N HA 0.273 5.014 4.740 0.003 0.000 0.267 188 N C -1.783 173.723 175.510 -0.007 0.000 1.214 188 N CA -1.095 51.927 53.050 -0.047 0.000 0.959 188 N CB 1.298 39.779 38.487 -0.010 0.000 1.142 188 N HN 0.147 nan 8.380 nan 0.000 0.455 189 P HA 0.127 nan 4.420 nan 0.000 0.249 189 P C 0.774 178.061 177.300 -0.021 0.000 1.583 189 P CA -0.097 63.053 63.100 0.084 0.000 0.988 189 P CB 0.265 32.090 31.700 0.209 0.000 1.530 190 L N 0.280 121.292 121.223 -0.351 0.000 2.168 190 L HA 0.412 4.754 4.340 0.003 0.000 0.203 190 L C 1.188 177.896 176.870 -0.269 0.000 1.078 190 L CA 1.725 56.185 54.840 -0.633 0.000 0.780 190 L CB -1.302 40.154 42.059 -1.006 0.000 0.939 190 L HN 0.233 nan 8.230 nan 0.000 0.451 191 G N 1.315 110.001 108.800 -0.191 0.000 2.363 191 G HA2 -0.258 3.703 3.960 0.003 0.000 0.286 191 G HA3 -0.258 3.703 3.960 0.003 0.000 0.286 191 G C -0.519 174.320 174.900 -0.102 0.000 0.975 191 G CA 0.696 45.729 45.100 -0.113 0.000 1.309 191 G HN 0.367 nan 8.290 nan 0.000 0.491 192 L N 2.109 123.263 121.223 -0.114 0.000 2.333 192 L HA 0.750 5.091 4.340 0.003 0.000 0.280 192 L C 0.499 177.333 176.870 -0.061 0.000 1.004 192 L CA -0.905 53.887 54.840 -0.079 0.000 0.820 192 L CB 2.033 44.051 42.059 -0.068 0.000 1.247 192 L HN 0.729 nan 8.230 nan 0.000 0.416 193 V N 0.777 120.674 119.914 -0.029 0.000 2.863 193 V HA 0.487 4.608 4.120 0.003 0.000 0.307 193 V C -0.148 175.961 176.094 0.026 0.000 1.061 193 V CA -0.909 61.383 62.300 -0.013 0.000 1.024 193 V CB 1.079 32.897 31.823 -0.007 0.000 1.049 193 V HN 0.754 nan 8.190 nan 0.000 0.471 194 D N 2.710 123.132 120.400 0.036 0.000 5.802 194 D HA 0.013 4.655 4.640 0.003 0.000 0.186 194 D C 0.427 176.802 176.300 0.127 0.000 1.265 194 D CA 1.159 55.209 54.000 0.085 0.000 0.778 194 D CB -0.213 40.628 40.800 0.068 0.000 1.376 194 D HN 0.943 nan 8.370 nan 0.000 0.788 198 E N 2.672 122.860 120.200 -0.020 0.000 2.216 198 E HA 0.580 4.932 4.350 0.003 0.000 0.279 198 E C -1.289 175.314 176.600 0.005 0.000 0.997 198 E CA -0.990 55.378 56.400 -0.053 0.000 0.817 198 E CB 1.857 31.503 29.700 -0.089 0.000 1.096 198 E HN 0.853 nan 8.360 nan 0.000 0.393 199 L N 5.455 126.724 121.223 0.078 0.000 2.313 199 L HA 0.215 4.556 4.340 0.003 0.000 0.282 199 L C 0.630 177.495 176.870 -0.008 0.000 1.092 199 L CA 0.276 55.167 54.840 0.085 0.000 0.831 199 L CB 0.555 42.734 42.059 0.200 0.000 1.159 199 L HN 0.606 nan 8.230 nan 0.000 0.442 200 R N 2.969 123.438 120.500 -0.052 0.000 2.310 200 R HA 0.327 4.668 4.340 0.003 0.000 0.199 200 R C -0.198 175.842 176.300 -0.434 0.000 0.891 200 R CA 0.285 56.252 56.100 -0.222 0.000 1.060 200 R CB 0.258 30.425 30.300 -0.221 0.000 1.188 200 R HN 0.632 nan 8.270 nan 0.000 0.607 201 H N -0.448 118.644 119.070 0.036 0.000 2.895 201 H HA 0.484 5.042 4.556 0.003 0.000 0.373 201 H C -1.253 174.133 175.328 0.097 0.000 1.174 201 H CA -0.949 55.133 56.048 0.057 0.000 1.144 201 H CB 2.536 32.327 29.762 0.048 0.000 1.793 201 H HN -0.149 nan 8.280 nan 0.000 0.551 202 L N 2.440 123.817 121.223 0.257 0.000 2.580 202 L HA 0.290 4.631 4.340 0.003 0.000 0.266 202 L C -1.802 175.246 176.870 0.296 0.000 0.955 202 L CA -0.125 54.855 54.840 0.232 0.000 0.886 202 L CB 1.370 43.516 42.059 0.146 0.000 1.263 202 L HN 0.768 nan 8.230 nan 0.000 0.406 203 H N 3.705 122.907 119.070 0.220 0.000 3.096 203 H HA 0.368 4.925 4.556 0.003 0.000 0.335 203 H C -2.000 173.520 175.328 0.320 0.000 0.990 203 H CA -0.413 55.771 56.048 0.226 0.000 1.393 203 H CB 0.971 30.831 29.762 0.164 0.000 1.742 203 H HN 0.555 nan 8.280 nan 0.000 0.501 204 Y N 3.828 123.952 120.300 -0.294 0.000 2.436 204 Y HA 0.282 4.833 4.550 0.003 0.000 0.343 204 Y C -0.213 175.326 175.900 -0.602 0.000 1.008 204 Y CA -0.556 57.364 58.100 -0.300 0.000 1.241 204 Y CB 0.606 38.975 38.460 -0.152 0.000 1.153 204 Y HN 0.698 nan 8.280 nan 0.000 0.521 205 E N 5.351 125.105 120.200 -0.743 0.000 2.001 205 E HA 0.087 4.439 4.350 0.003 0.000 0.279 205 E C 0.872 176.971 176.600 -0.836 0.000 1.045 205 E CA 0.050 56.128 56.400 -0.537 0.000 0.833 205 E CB 0.575 30.286 29.700 0.018 0.000 1.077 205 E HN 0.856 nan 8.360 nan 0.000 0.397 206 E N 4.250 123.966 120.200 -0.806 0.000 2.077 206 E HA -0.252 4.099 4.350 0.003 0.000 0.193 206 E C 1.565 178.033 176.600 -0.219 0.000 0.989 206 E CA 1.179 57.229 56.400 -0.583 0.000 0.800 206 E CB 0.155 29.806 29.700 -0.083 0.000 0.746 206 E HN 0.589 nan 8.360 nan 0.000 0.452 207 R N 0.873 121.291 120.500 -0.137 0.000 2.237 207 R HA -0.076 4.266 4.340 0.003 0.000 0.219 207 R C 1.970 178.245 176.300 -0.043 0.000 1.080 207 R CA 1.600 57.666 56.100 -0.056 0.000 0.995 207 R CB -0.642 29.640 30.300 -0.030 0.000 0.875 207 R HN 0.346 nan 8.270 nan 0.000 0.462 208 I N -3.372 117.159 120.570 -0.065 0.000 4.009 208 I HA 0.341 4.513 4.170 0.003 0.000 0.331 208 I C -0.382 175.708 176.117 -0.043 0.000 1.462 208 I CA -0.793 60.490 61.300 -0.028 0.000 1.117 208 I CB 0.176 38.186 38.000 0.017 0.000 1.091 208 I HN -0.029 nan 8.210 nan 0.000 0.410 209 N N 2.268 120.917 118.700 -0.086 0.000 2.705 209 N HA -0.170 4.572 4.740 0.003 0.000 0.255 209 N C -0.918 174.619 175.510 0.045 0.000 1.008 209 N CA 1.258 54.327 53.050 0.031 0.000 0.742 209 N CB -1.059 37.482 38.487 0.091 0.000 0.906 209 N HN 0.612 nan 8.380 nan 0.000 0.541 210 T N 0.684 115.178 114.554 -0.099 0.000 2.881 210 T HA 0.424 4.776 4.350 0.003 0.000 0.290 210 T C -0.371 174.216 174.700 -0.188 0.000 1.000 210 T CA -0.462 61.530 62.100 -0.180 0.000 0.978 210 T CB 1.423 70.074 68.868 -0.363 0.000 0.997 210 T HN 0.098 nan 8.240 nan 0.000 0.443 211 T N 3.553 118.059 114.554 -0.080 0.000 2.799 211 T HA 0.616 4.967 4.350 0.003 0.000 0.286 211 T C -0.723 173.906 174.700 -0.118 0.000 0.973 211 T CA -0.357 61.777 62.100 0.058 0.000 1.035 211 T CB 0.207 69.179 68.868 0.173 0.000 0.932 211 T HN 0.318 nan 8.240 nan 0.000 0.469 212 F N 1.612 121.669 119.950 0.178 0.000 2.482 212 F HA 0.673 5.202 4.527 0.003 0.000 0.331 212 F C 0.386 176.305 175.800 0.198 0.000 1.115 212 F CA -0.925 57.172 58.000 0.162 0.000 0.955 212 F CB 1.521 40.596 39.000 0.125 0.000 1.136 212 F HN 0.649 nan 8.300 nan 0.000 0.452 213 A N 1.663 124.696 122.820 0.354 0.000 2.374 213 A HA 0.848 5.169 4.320 0.003 0.000 0.317 213 A C -0.417 177.291 177.584 0.206 0.000 1.094 213 A CA -0.686 51.519 52.037 0.280 0.000 0.765 213 A CB 1.234 20.417 19.000 0.305 0.000 1.268 213 A HN 0.912 nan 8.150 nan 0.000 0.438 214 G N 0.435 109.353 108.800 0.197 0.000 2.487 214 G HA2 0.633 4.595 3.960 0.003 0.000 0.314 214 G HA3 0.633 4.595 3.960 0.003 0.000 0.314 214 G C -0.488 174.458 174.900 0.078 0.000 1.267 214 G CA -0.053 45.139 45.100 0.153 0.000 0.937 214 G HN 1.764 nan 8.290 nan 0.000 0.481 215 V N 0.125 120.000 119.914 -0.064 0.000 2.864 215 V HA 0.807 4.928 4.120 0.003 0.000 0.314 215 V C -0.338 175.569 176.094 -0.312 0.000 1.073 215 V CA -1.544 60.651 62.300 -0.175 0.000 0.956 215 V CB 2.044 33.704 31.823 -0.272 0.000 1.023 215 V HN 0.790 nan 8.190 nan 0.000 0.435 216 R N 2.264 122.609 120.500 -0.260 0.000 2.445 216 R HA 0.543 4.884 4.340 0.003 0.000 0.308 216 R C -1.456 174.703 176.300 -0.234 0.000 0.961 216 R CA -0.691 55.259 56.100 -0.250 0.000 0.862 216 R CB 1.321 31.576 30.300 -0.075 0.000 1.144 216 R HN 0.715 nan 8.270 nan 0.000 0.447 217 F N 3.084 123.033 119.950 -0.002 0.000 2.543 217 F HA 0.109 4.637 4.527 0.003 0.000 0.375 217 F C 0.671 176.525 175.800 0.090 0.000 1.075 217 F CA 0.087 58.099 58.000 0.020 0.000 1.225 217 F CB 0.247 39.257 39.000 0.017 0.000 1.099 217 F HN 0.492 nan 8.300 nan 0.000 0.561 218 H N 4.478 123.656 119.070 0.180 0.000 2.556 218 H HA 0.303 4.861 4.556 0.003 0.000 0.310 218 H C -0.223 175.166 175.328 0.101 0.000 1.057 218 H CA -0.906 55.204 56.048 0.104 0.000 1.264 218 H CB 0.130 29.938 29.762 0.075 0.000 1.404 218 H HN 0.499 nan 8.280 nan 0.000 0.462 219 N N 3.822 122.395 118.700 -0.213 0.000 2.667 219 N HA -0.217 4.525 4.740 0.003 0.000 0.263 219 N C -0.740 174.747 175.510 -0.040 0.000 1.038 219 N CA 0.567 53.508 53.050 -0.181 0.000 0.749 219 N CB -1.129 37.171 38.487 -0.311 0.000 0.892 219 N HN 0.629 nan 8.380 nan 0.000 0.546 220 L N 0.046 121.274 121.223 0.008 0.000 2.485 220 L HA 0.059 4.401 4.340 0.003 0.000 0.275 220 L C 1.437 178.298 176.870 -0.014 0.000 1.207 220 L CA -0.013 54.829 54.840 0.003 0.000 0.855 220 L CB 0.402 42.451 42.059 -0.017 0.000 1.114 220 L HN 0.508 nan 8.230 nan 0.000 0.485 221 S N 1.579 117.269 115.700 -0.016 0.000 2.600 221 S HA 0.135 4.607 4.470 0.003 0.000 0.265 221 S C 1.161 175.748 174.600 -0.023 0.000 1.325 221 S CA -0.232 57.958 58.200 -0.016 0.000 1.002 221 S CB 1.425 64.618 63.200 -0.011 0.000 0.921 221 S HN 0.775 nan 8.310 nan 0.000 0.554 222 G N -0.298 108.492 108.800 -0.017 0.000 2.421 222 G HA2 -0.107 3.854 3.960 0.003 0.000 0.217 222 G HA3 -0.107 3.854 3.960 0.003 0.000 0.217 222 G C 1.381 176.269 174.900 -0.020 0.000 1.143 222 G CA 0.580 45.670 45.100 -0.016 0.000 0.784 222 G HN 0.651 nan 8.290 nan 0.000 0.541 223 Q N -0.094 119.694 119.800 -0.020 0.000 2.172 223 Q HA 0.244 4.586 4.340 0.003 0.000 0.200 223 Q C 3.085 179.064 176.000 -0.034 0.000 0.964 223 Q CA 1.448 57.239 55.803 -0.021 0.000 0.855 223 Q CB -0.177 28.552 28.738 -0.016 0.000 0.918 223 Q HN 0.656 nan 8.270 nan 0.000 0.444 224 A N 0.045 122.836 122.820 -0.047 0.000 1.872 224 A HA -0.204 4.117 4.320 0.003 0.000 0.214 224 A C 2.085 179.603 177.584 -0.110 0.000 1.187 224 A CA 1.639 53.625 52.037 -0.086 0.000 0.614 224 A CB -0.592 18.348 19.000 -0.099 0.000 0.826 224 A HN 0.631 nan 8.150 nan 0.000 0.442 225 Q N -0.518 119.232 119.800 -0.083 0.000 2.062 225 Q HA -0.225 4.116 4.340 0.003 0.000 0.209 225 Q C 2.342 178.324 176.000 -0.030 0.000 0.996 225 Q CA 2.107 57.875 55.803 -0.059 0.000 0.859 225 Q CB -0.224 28.500 28.738 -0.024 0.000 0.920 225 Q HN 0.591 nan 8.270 nan 0.000 0.415 226 R N 0.181 120.669 120.500 -0.020 0.000 2.148 226 R HA -0.100 4.242 4.340 0.003 0.000 0.227 226 R C 2.127 178.432 176.300 0.009 0.000 1.103 226 R CA 1.021 57.118 56.100 -0.005 0.000 0.983 226 R CB -0.063 30.232 30.300 -0.009 0.000 0.874 226 R HN 0.098 nan 8.270 nan 0.000 0.451 227 K N 0.908 121.305 120.400 -0.006 0.000 2.031 227 K HA -0.031 4.290 4.320 0.003 0.000 0.205 227 K C 1.923 178.555 176.600 0.053 0.000 1.049 227 K CA 0.983 57.277 56.287 0.012 0.000 0.939 227 K CB 0.028 32.512 32.500 -0.026 0.000 0.717 227 K HN 0.011 nan 8.250 nan 0.000 0.438 228 I N 1.134 121.706 120.570 0.004 0.000 2.226 228 I HA -0.284 3.887 4.170 0.003 0.000 0.245 228 I C 2.776 178.981 176.117 0.146 0.000 1.100 228 I CA 1.921 63.252 61.300 0.053 0.000 1.374 228 I CB -0.423 37.515 38.000 -0.103 0.000 1.057 228 I HN 0.404 nan 8.210 nan 0.000 0.413 229 E N -0.177 120.080 120.200 0.095 0.000 2.072 229 E HA -0.225 4.127 4.350 0.003 0.000 0.191 229 E C 2.295 178.978 176.600 0.139 0.000 0.985 229 E CA 1.476 57.941 56.400 0.109 0.000 0.801 229 E CB -0.912 28.826 29.700 0.063 0.000 0.750 229 E HN 0.433 nan 8.360 nan 0.000 0.452 230 S N -1.224 114.549 115.700 0.122 0.000 2.383 230 S HA -0.050 4.422 4.470 0.003 0.000 0.227 230 S C 1.831 176.563 174.600 0.220 0.000 1.026 230 S CA 1.251 59.534 58.200 0.137 0.000 0.981 230 S CB -0.500 62.756 63.200 0.094 0.000 0.818 230 S HN 0.547 nan 8.310 nan 0.000 0.472 231 F N 2.038 122.037 119.950 0.083 0.000 2.102 231 F HA -0.027 4.502 4.527 0.002 0.000 0.298 231 F C 2.166 178.030 175.800 0.106 0.000 1.105 231 F CA 1.318 59.370 58.000 0.086 0.000 1.239 231 F CB -0.679 38.363 39.000 0.070 0.000 0.991 231 F HN 0.042 nan 8.300 nan 0.000 0.474 232 V N -0.570 119.450 119.914 0.177 0.000 2.407 232 V HA -0.328 3.793 4.120 0.003 0.000 0.248 232 V C 2.076 178.197 176.094 0.044 0.000 1.055 232 V CA 2.150 64.501 62.300 0.085 0.000 1.049 232 V CB -1.084 30.832 31.823 0.154 0.000 0.662 232 V HN 0.528 nan 8.190 nan 0.000 0.455 233 Y N 1.440 121.732 120.300 -0.013 0.000 2.242 233 Y HA -0.249 4.302 4.550 0.003 0.000 0.291 233 Y C 2.613 178.482 175.900 -0.052 0.000 1.137 233 Y CA 2.428 60.518 58.100 -0.017 0.000 1.181 233 Y CB -0.471 37.993 38.460 0.006 0.000 0.989 233 Y HN 0.316 nan 8.280 nan 0.000 0.527 234 Q N 0.523 120.358 119.800 0.058 0.000 2.123 234 Q HA -0.056 4.286 4.340 0.003 0.000 0.199 234 Q C 2.264 178.156 176.000 -0.181 0.000 0.966 234 Q CA 1.714 57.491 55.803 -0.043 0.000 0.845 234 Q CB -1.067 27.651 28.738 -0.034 0.000 0.907 234 Q HN 0.707 nan 8.270 nan 0.000 0.439 235 L N 0.668 121.716 121.223 -0.292 0.000 2.017 235 L HA -0.270 4.071 4.340 0.003 0.000 0.208 235 L C 3.134 179.906 176.870 -0.163 0.000 1.073 235 L CA 2.035 56.707 54.840 -0.281 0.000 0.745 235 L CB -0.348 41.510 42.059 -0.335 0.000 0.894 235 L HN 0.756 nan 8.230 nan 0.000 0.432 236 Q N -0.197 119.510 119.800 -0.154 0.000 2.369 236 Q HA -0.149 4.193 4.340 0.003 0.000 0.206 236 Q C 2.229 178.142 176.000 -0.144 0.000 0.963 236 Q CA 1.195 56.924 55.803 -0.124 0.000 0.894 236 Q CB -0.240 28.431 28.738 -0.111 0.000 0.965 236 Q HN 0.458 nan 8.270 nan 0.000 0.475 237 R N 1.629 122.013 120.500 -0.194 0.000 2.093 237 R HA -0.099 4.243 4.340 0.003 0.000 0.224 237 R C 2.048 178.318 176.300 -0.050 0.000 1.101 237 R CA 1.638 57.643 56.100 -0.158 0.000 0.979 237 R CB -1.371 28.812 30.300 -0.195 0.000 0.877 237 R HN 0.712 nan 8.270 nan 0.000 0.441 238 E N -0.399 119.778 120.200 -0.038 0.000 2.152 238 E HA 0.160 4.511 4.350 0.003 0.000 0.192 238 E C 2.398 179.044 176.600 0.075 0.000 0.983 238 E CA 0.935 57.353 56.400 0.030 0.000 0.818 238 E CB -0.861 28.844 29.700 0.009 0.000 0.758 238 E HN 0.780 nan 8.360 nan 0.000 0.467 239 A N 1.865 124.701 122.820 0.027 0.000 1.858 239 A HA -0.060 4.262 4.320 0.003 0.000 0.216 239 A C 2.755 180.408 177.584 0.114 0.000 1.190 239 A CA 3.097 55.175 52.037 0.068 0.000 0.617 239 A CB -1.423 17.584 19.000 0.012 0.000 0.827 239 A HN 0.674 nan 8.150 nan 0.000 0.443 240 R N -0.100 120.430 120.500 0.050 0.000 2.105 240 R HA -0.117 4.225 4.340 0.003 0.000 0.239 240 R C 2.334 178.678 176.300 0.074 0.000 1.135 240 R CA 2.032 58.157 56.100 0.042 0.000 0.967 240 R CB -1.146 29.151 30.300 -0.005 0.000 0.861 240 R HN 0.712 nan 8.270 nan 0.000 0.442 241 R N -1.402 119.160 120.500 0.103 0.000 2.081 241 R HA -0.071 4.270 4.340 0.003 0.000 0.235 241 R C 2.194 178.611 176.300 0.195 0.000 1.131 241 R CA 1.816 58.011 56.100 0.159 0.000 0.960 241 R CB -0.472 29.940 30.300 0.187 0.000 0.856 241 R HN 0.509 nan 8.270 nan 0.000 0.436 242 F N 2.150 122.136 119.950 0.060 0.000 2.075 242 F HA -0.206 4.322 4.527 0.002 0.000 0.297 242 F C 1.644 177.433 175.800 -0.019 0.000 1.113 242 F CA 1.952 59.957 58.000 0.009 0.000 1.218 242 F CB -0.263 38.751 39.000 0.023 0.000 0.984 242 F HN 0.061 nan 8.300 nan 0.000 0.472 243 D N 0.355 120.793 120.400 0.063 0.000 2.218 243 D HA -0.166 4.476 4.640 0.003 0.000 0.204 243 D C 2.130 178.364 176.300 -0.110 0.000 0.976 243 D CA 0.979 54.956 54.000 -0.038 0.000 0.853 243 D CB -0.398 40.436 40.800 0.056 0.000 0.939 243 D HN 0.351 nan 8.370 nan 0.000 0.481 244 K N 0.250 120.609 120.400 -0.067 0.000 2.160 244 K HA -0.155 4.166 4.320 0.003 0.000 0.206 244 K C 0.200 176.731 176.600 -0.115 0.000 1.047 244 K CA 0.838 57.091 56.287 -0.057 0.000 0.930 244 K CB -0.023 32.482 32.500 0.009 0.000 0.720 244 K HN 0.021 nan 8.250 nan 0.000 0.450 245 D N -0.448 119.814 120.400 -0.230 0.000 2.723 245 D HA -0.180 4.462 4.640 0.003 0.000 0.236 245 D C -0.095 176.104 176.300 -0.169 0.000 1.138 245 D CA 1.232 55.056 54.000 -0.293 0.000 0.676 245 D CB -1.276 39.368 40.800 -0.260 0.000 1.069 245 D HN 0.636 nan 8.370 nan 0.000 0.430 246 D N -1.208 119.137 120.400 -0.091 0.000 2.407 246 D HA 0.287 4.928 4.640 0.003 0.000 0.208 246 D C 0.662 177.050 176.300 0.147 0.000 1.083 246 D CA 0.895 54.916 54.000 0.035 0.000 0.844 246 D CB 0.119 nan 40.800 nan 0.000 0.967 246 D HN 0.465 nan 8.370 nan 0.000 0.506 247 Y N 0.000 120.307 120.300 0.011 0.000 2.660 247 Y HA 0.000 4.551 4.550 0.002 0.000 0.201 247 Y CA 0.000 58.141 58.100 0.068 0.000 1.940 247 Y CB 0.000 38.479 38.460 0.032 0.000 1.050 247 Y HN 0.000 nan 8.280 nan 0.000 0.758