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 2q3s_1_B DATA FIRST_RESID 1 DATA SEQUENCE SASFDGPKFK XTDGSYVQTK TIDVGSSTDI SPYLSLIRED SILNGNRAVI DATA SEQUENCE FDVYWDVGFX XXXXXTKTSG WSLSSVKLST RNLCLFLRLP KPFHDNLKDL DATA SEQUENCE YRFFASKFVT FVGVQIEEDL DLLRENHGLV IRNAINVGKL AAEARGTLVL DATA SEQUENCE EFLGTRELAH RVLWSDLGQL DSIEAKWEKA GPEEQLEAAA IEGWLIVNVW DATA SEQUENCE DQLSDE 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.568 174.600 -0.054 0.000 1.055 1 S CA 0.000 58.183 58.200 -0.028 0.000 1.107 1 S CB 0.000 63.186 63.200 -0.023 0.000 0.593 2 A N 0.927 123.687 122.820 -0.099 0.000 2.285 2 A HA 0.901 5.219 4.320 -0.003 0.000 0.310 2 A C -0.048 177.465 177.584 -0.119 0.000 1.266 2 A CA 0.043 51.954 52.037 -0.209 0.000 0.832 2 A CB 0.524 19.271 19.000 -0.421 0.000 1.163 2 A HN 2.047 nan 8.150 nan 0.000 0.499 3 S N 1.077 116.740 115.700 -0.061 0.000 2.625 3 S HA 0.752 5.220 4.470 -0.003 0.000 0.271 3 S C -1.115 173.548 174.600 0.106 0.000 1.161 3 S CA -0.576 57.685 58.200 0.101 0.000 0.820 3 S CB 0.714 63.964 63.200 0.084 0.000 1.137 3 S HN 0.421 nan 8.310 nan 0.000 0.470 4 F N 2.773 122.747 119.950 0.040 0.000 2.567 4 F HA 0.287 4.811 4.527 -0.004 0.000 0.352 4 F C 0.749 176.573 175.800 0.041 0.000 1.229 4 F CA -1.082 56.962 58.000 0.074 0.000 1.228 4 F CB 0.363 39.412 39.000 0.082 0.000 1.568 4 F HN 0.693 nan 8.300 nan 0.000 0.634 5 D N -0.298 120.143 120.400 0.069 0.000 2.525 5 D HA 0.183 4.821 4.640 -0.003 0.000 0.229 5 D C 1.032 177.333 176.300 0.001 0.000 1.202 5 D CA -0.168 53.852 54.000 0.033 0.000 0.828 5 D CB -0.183 40.623 40.800 0.012 0.000 1.008 5 D HN 0.395 nan 8.370 nan 0.000 0.493 6 G N 1.040 109.847 108.800 0.013 0.000 2.508 6 G HA2 0.408 4.366 3.960 -0.003 0.000 0.278 6 G HA3 0.408 4.366 3.960 -0.003 0.000 0.278 6 G C -2.191 172.666 174.900 -0.072 0.000 1.389 6 G CA -1.121 43.970 45.100 -0.014 0.000 1.050 6 G HN 0.074 nan 8.290 nan 0.000 0.522 7 P HA 0.187 nan 4.420 nan 0.000 0.269 7 P C -0.819 176.169 177.300 -0.519 0.000 1.215 7 P CA -0.012 62.866 63.100 -0.371 0.000 0.780 7 P CB 1.066 32.483 31.700 -0.471 0.000 0.898 8 K N 1.784 121.872 120.400 -0.521 0.000 2.221 8 K HA 0.519 4.837 4.320 -0.003 0.000 0.258 8 K C -1.280 175.041 176.600 -0.465 0.000 0.944 8 K CA -0.540 55.574 56.287 -0.288 0.000 0.823 8 K CB 0.601 33.051 32.500 -0.084 0.000 1.113 8 K HN 0.214 nan 8.250 nan 0.000 0.431 9 F N 2.193 122.227 119.950 0.140 0.000 2.522 9 F HA 0.434 4.960 4.527 -0.002 0.000 0.324 9 F C 0.483 176.142 175.800 -0.236 0.000 1.077 9 F CA -0.769 57.227 58.000 -0.008 0.000 0.944 9 F CB 1.791 40.753 39.000 -0.063 0.000 1.175 9 F HN 0.429 nan 8.300 nan 0.000 0.468 13 D N 1.099 121.540 120.400 0.069 0.000 2.342 13 D HA 0.478 5.116 4.640 -0.003 0.000 0.221 13 D C 1.501 177.803 176.300 0.003 0.000 1.101 13 D CA 0.758 54.806 54.000 0.080 0.000 0.837 13 D CB -0.164 40.739 40.800 0.172 0.000 0.938 13 D HN 0.626 nan 8.370 nan 0.000 0.508 14 G N 0.156 108.893 108.800 -0.106 0.000 2.199 14 G HA2 -0.312 3.646 3.960 -0.003 0.000 0.254 14 G HA3 -0.312 3.646 3.960 -0.003 0.000 0.254 14 G C 0.575 175.367 174.900 -0.180 0.000 0.982 14 G CA 0.376 45.393 45.100 -0.139 0.000 0.632 14 G HN 0.763 nan 8.290 nan 0.000 0.529 15 S N -0.479 115.146 115.700 -0.125 0.000 2.624 15 S HA 0.742 5.210 4.470 -0.003 0.000 0.263 15 S C -0.090 174.358 174.600 -0.252 0.000 1.287 15 S CA -0.236 57.952 58.200 -0.020 0.000 0.990 15 S CB 1.317 64.585 63.200 0.114 0.000 0.950 15 S HN 0.481 nan 8.310 nan 0.000 0.561 16 Y N -1.469 118.808 120.300 -0.039 0.000 2.630 16 Y HA 0.710 5.259 4.550 -0.002 0.000 0.337 16 Y C -0.279 175.623 175.900 0.004 0.000 1.051 16 Y CA -1.147 56.927 58.100 -0.042 0.000 1.121 16 Y CB 1.875 40.321 38.460 -0.025 0.000 1.299 16 Y HN 0.536 nan 8.280 nan 0.000 0.498 17 V N 1.263 121.312 119.914 0.226 0.000 2.733 17 V HA 0.353 4.472 4.120 -0.003 0.000 0.306 17 V C -1.015 175.212 176.094 0.221 0.000 1.084 17 V CA -1.166 61.262 62.300 0.214 0.000 0.905 17 V CB 1.806 33.768 31.823 0.232 0.000 1.010 17 V HN 0.678 nan 8.190 nan 0.000 0.424 18 Q N 1.994 121.912 119.800 0.196 0.000 2.241 18 Q HA 0.658 4.996 4.340 -0.003 0.000 0.254 18 Q C 0.044 176.263 176.000 0.366 0.000 0.917 18 Q CA -0.438 55.494 55.803 0.215 0.000 0.919 18 Q CB 2.266 31.126 28.738 0.202 0.000 1.237 18 Q HN 0.948 nan 8.270 nan 0.000 0.434 19 T N -0.810 113.936 114.554 0.320 0.000 2.927 19 T HA 0.765 5.114 4.350 -0.003 0.000 0.286 19 T C -0.870 173.952 174.700 0.204 0.000 1.040 19 T CA -0.863 61.458 62.100 0.368 0.000 1.010 19 T CB 1.861 70.897 68.868 0.280 0.000 1.177 19 T HN 0.374 nan 8.240 nan 0.000 0.546 20 K N 0.199 120.658 120.400 0.098 0.000 2.561 20 K HA 0.543 4.861 4.320 -0.003 0.000 0.254 20 K C -1.624 174.969 176.600 -0.012 0.000 0.942 20 K CA -0.301 55.907 56.287 -0.131 0.000 0.818 20 K CB 2.020 34.171 32.500 -0.582 0.000 1.306 20 K HN 0.805 nan 8.250 nan 0.000 0.435 21 T N 4.939 119.471 114.554 -0.037 0.000 2.815 21 T HA 0.560 4.908 4.350 -0.003 0.000 0.289 21 T C -0.394 174.261 174.700 -0.075 0.000 1.000 21 T CA -0.478 61.636 62.100 0.024 0.000 0.958 21 T CB 0.176 69.049 68.868 0.009 0.000 0.944 21 T HN 0.427 nan 8.240 nan 0.000 0.442 22 I N 2.744 123.254 120.570 -0.100 0.000 2.378 22 I HA 0.302 4.470 4.170 -0.003 0.000 0.291 22 I C -0.250 175.807 176.117 -0.100 0.000 0.992 22 I CA -0.857 60.333 61.300 -0.184 0.000 1.154 22 I CB 1.494 39.285 38.000 -0.349 0.000 1.315 22 I HN 0.465 nan 8.210 nan 0.000 0.448 23 D N 7.023 127.370 120.400 -0.088 0.000 2.453 23 D HA 0.145 4.783 4.640 -0.003 0.000 0.223 23 D C -0.178 176.081 176.300 -0.068 0.000 1.183 23 D CA -0.055 53.913 54.000 -0.052 0.000 0.933 23 D CB 1.318 42.094 40.800 -0.039 0.000 1.038 23 D HN 0.090 nan 8.370 nan 0.000 0.513 24 V N 2.310 122.181 119.914 -0.071 0.000 2.439 24 V HA 0.370 4.488 4.120 -0.003 0.000 0.271 24 V C 1.252 177.322 176.094 -0.040 0.000 1.040 24 V CA -0.195 62.058 62.300 -0.078 0.000 1.002 24 V CB 1.081 32.840 31.823 -0.106 0.000 1.000 24 V HN 0.494 nan 8.190 nan 0.000 0.477 25 G N 3.242 112.015 108.800 -0.045 0.000 2.940 25 G HA2 0.370 4.328 3.960 -0.003 0.000 0.164 25 G HA3 0.370 4.328 3.960 -0.003 0.000 0.164 25 G C 0.919 175.790 174.900 -0.049 0.000 1.326 25 G CA 0.326 45.404 45.100 -0.037 0.000 1.020 25 G HN 0.720 nan 8.290 nan 0.000 0.586 26 S N -1.100 114.513 115.700 -0.146 0.000 2.558 26 S HA 0.034 4.502 4.470 -0.003 0.000 0.217 26 S C 1.725 176.257 174.600 -0.113 0.000 0.975 26 S CA 1.023 59.085 58.200 -0.230 0.000 0.912 26 S CB 0.183 62.913 63.200 -0.784 0.000 0.776 26 S HN 0.820 nan 8.310 nan 0.000 0.526 27 S N 0.359 116.007 115.700 -0.088 0.000 2.540 27 S HA 0.174 4.642 4.470 -0.003 0.000 0.222 27 S C 0.458 175.034 174.600 -0.039 0.000 1.008 27 S CA -0.409 57.758 58.200 -0.055 0.000 0.939 27 S CB -0.509 62.659 63.200 -0.054 0.000 0.865 27 S HN 0.334 nan 8.310 nan 0.000 0.499 28 T N 3.250 117.775 114.554 -0.049 0.000 2.940 28 T HA 0.204 4.552 4.350 -0.003 0.000 0.309 28 T C -0.643 174.036 174.700 -0.035 0.000 1.056 28 T CA 0.098 62.166 62.100 -0.053 0.000 1.137 28 T CB 0.542 69.360 68.868 -0.084 0.000 0.976 28 T HN 0.159 nan 8.240 nan 0.000 0.547 29 D N 2.316 122.710 120.400 -0.011 0.000 2.477 29 D HA 0.203 4.841 4.640 -0.003 0.000 0.239 29 D C 1.290 177.642 176.300 0.086 0.000 1.102 29 D CA -0.786 53.233 54.000 0.032 0.000 0.901 29 D CB 0.175 41.007 40.800 0.054 0.000 1.026 29 D HN 0.605 nan 8.370 nan 0.000 0.515 30 I N -0.250 120.345 120.570 0.041 0.000 3.444 30 I HA -0.029 4.139 4.170 -0.003 0.000 0.287 30 I C 1.762 177.992 176.117 0.188 0.000 1.302 30 I CA -0.229 61.130 61.300 0.097 0.000 1.368 30 I CB -0.038 37.936 38.000 -0.044 0.000 1.048 30 I HN 0.024 nan 8.210 nan 0.000 0.487 31 S N 2.774 118.549 115.700 0.126 0.000 2.414 31 S HA -0.155 4.313 4.470 -0.003 0.000 0.238 31 S C -0.380 174.261 174.600 0.069 0.000 1.055 31 S CA 2.647 60.898 58.200 0.086 0.000 1.174 31 S CB -1.091 62.147 63.200 0.063 0.000 1.087 31 S HN 0.438 nan 8.310 nan 0.000 0.428 32 P HA 0.040 nan 4.420 nan 0.000 0.234 32 P C 0.184 177.387 177.300 -0.163 0.000 1.167 32 P CA 0.843 63.881 63.100 -0.102 0.000 0.763 32 P CB -0.085 31.491 31.700 -0.207 0.000 0.835 33 Y N -1.261 119.049 120.300 0.018 0.000 2.343 33 Y HA 0.093 4.641 4.550 -0.003 0.000 0.294 33 Y C 2.184 178.077 175.900 -0.011 0.000 1.122 33 Y CA 0.524 58.642 58.100 0.029 0.000 1.173 33 Y CB -0.881 37.544 38.460 -0.059 0.000 1.077 33 Y HN -0.214 nan 8.280 nan 0.000 0.542 34 L N -1.132 120.111 121.223 0.033 0.000 2.093 34 L HA -0.190 4.148 4.340 -0.003 0.000 0.208 34 L C 2.397 179.300 176.870 0.055 0.000 1.085 34 L CA 1.122 55.835 54.840 -0.212 0.000 0.755 34 L CB -0.527 41.381 42.059 -0.251 0.000 0.904 34 L HN 0.111 nan 8.230 nan 0.000 0.435 35 S N 0.060 115.818 115.700 0.096 0.000 2.359 35 S HA -0.146 4.322 4.470 -0.003 0.000 0.224 35 S C 1.960 176.630 174.600 0.116 0.000 1.035 35 S CA 1.257 59.529 58.200 0.120 0.000 1.018 35 S CB -0.286 62.957 63.200 0.070 0.000 0.876 35 S HN 0.288 nan 8.310 nan 0.000 0.448 36 L N 0.980 122.267 121.223 0.106 0.000 2.083 36 L HA -0.096 4.242 4.340 -0.003 0.000 0.209 36 L C 2.211 179.128 176.870 0.078 0.000 1.083 36 L CA 0.750 55.657 54.840 0.112 0.000 0.752 36 L CB -0.489 41.706 42.059 0.228 0.000 0.899 36 L HN 0.315 nan 8.230 nan 0.000 0.433 37 I N 0.013 120.664 120.570 0.135 0.000 2.179 37 I HA -0.303 3.865 4.170 -0.003 0.000 0.242 37 I C 2.738 178.941 176.117 0.144 0.000 1.088 37 I CA 1.391 62.755 61.300 0.107 0.000 1.357 37 I CB -0.913 37.179 38.000 0.154 0.000 1.051 37 I HN 0.377 nan 8.210 nan 0.000 0.409 38 R N 1.062 121.709 120.500 0.245 0.000 2.096 38 R HA -0.254 4.084 4.340 -0.003 0.000 0.240 38 R C 2.198 178.561 176.300 0.105 0.000 1.139 38 R CA 2.212 58.434 56.100 0.203 0.000 0.952 38 R CB -0.268 30.183 30.300 0.252 0.000 0.854 38 R HN 0.443 nan 8.270 nan 0.000 0.436 39 E N 0.180 120.430 120.200 0.084 0.000 2.001 39 E HA -0.237 4.111 4.350 -0.003 0.000 0.193 39 E C 1.642 178.247 176.600 0.008 0.000 0.994 39 E CA 1.601 58.025 56.400 0.040 0.000 0.815 39 E CB -0.330 29.388 29.700 0.030 0.000 0.770 39 E HN 0.282 nan 8.360 nan 0.000 0.453 40 D N 0.073 120.460 120.400 -0.021 0.000 2.200 40 D HA -0.237 4.401 4.640 -0.003 0.000 0.192 40 D C 2.115 178.403 176.300 -0.020 0.000 1.008 40 D CA 1.952 55.923 54.000 -0.048 0.000 0.872 40 D CB -0.354 40.374 40.800 -0.120 0.000 0.923 40 D HN 0.261 nan 8.370 nan 0.000 0.447 41 S N -0.552 115.144 115.700 -0.005 0.000 2.348 41 S HA -0.166 4.302 4.470 -0.003 0.000 0.221 41 S C 2.362 176.958 174.600 -0.008 0.000 1.033 41 S CA 1.278 59.474 58.200 -0.007 0.000 1.010 41 S CB -0.819 62.368 63.200 -0.021 0.000 0.891 41 S HN 0.382 nan 8.310 nan 0.000 0.442 42 I N 1.918 122.486 120.570 -0.003 0.000 2.076 42 I HA -0.174 3.994 4.170 -0.003 0.000 0.237 42 I C 2.579 178.684 176.117 -0.020 0.000 1.059 42 I CA 1.584 62.874 61.300 -0.017 0.000 1.317 42 I CB -0.506 37.481 38.000 -0.021 0.000 1.037 42 I HN 0.267 nan 8.210 nan 0.000 0.398 43 L N 0.283 121.497 121.223 -0.016 0.000 2.131 43 L HA -0.178 4.160 4.340 -0.003 0.000 0.210 43 L C 1.315 178.179 176.870 -0.010 0.000 1.092 43 L CA 1.284 56.114 54.840 -0.016 0.000 0.759 43 L CB -0.509 41.542 42.059 -0.013 0.000 0.903 43 L HN 0.432 nan 8.230 nan 0.000 0.435 44 N N -1.146 117.551 118.700 -0.005 0.000 2.118 44 N HA 0.103 4.841 4.740 -0.003 0.000 0.226 44 N C 1.078 176.595 175.510 0.013 0.000 1.305 44 N CA 0.574 53.626 53.050 0.004 0.000 0.890 44 N CB 1.256 39.747 38.487 0.007 0.000 1.118 44 N HN 0.194 nan 8.380 nan 0.000 0.511 45 G N 0.671 109.479 108.800 0.012 0.000 3.899 45 G HA2 0.126 4.085 3.960 -0.003 0.000 0.293 45 G HA3 0.126 4.085 3.960 -0.003 0.000 0.293 45 G C -0.288 174.641 174.900 0.048 0.000 1.054 45 G CA -0.494 44.624 45.100 0.030 0.000 0.846 45 G HN 0.156 nan 8.290 nan 0.000 0.525 46 N N 1.258 119.977 118.700 0.031 0.000 2.614 46 N HA -0.182 4.556 4.740 -0.003 0.000 0.276 46 N C 0.424 175.990 175.510 0.093 0.000 1.119 46 N CA -0.298 52.778 53.050 0.043 0.000 0.742 46 N CB -0.086 38.425 38.487 0.039 0.000 0.900 46 N HN 0.130 nan 8.380 nan 0.000 0.549 47 R N -2.357 118.169 120.500 0.043 0.000 3.255 47 R HA -0.219 4.119 4.340 -0.003 0.000 0.229 47 R C 0.045 176.362 176.300 0.029 0.000 0.920 47 R CA 1.491 57.609 56.100 0.031 0.000 0.624 47 R CB -1.834 28.484 30.300 0.029 0.000 1.072 47 R HN 0.705 nan 8.270 nan 0.000 0.491 48 A N -2.023 120.794 122.820 -0.003 0.000 2.586 48 A HA 0.683 5.001 4.320 -0.003 0.000 0.290 48 A C -1.168 176.289 177.584 -0.211 0.000 1.086 48 A CA -0.522 51.417 52.037 -0.163 0.000 0.665 48 A CB 1.858 20.791 19.000 -0.113 0.000 1.279 48 A HN -0.036 nan 8.150 nan 0.000 0.423 49 V N 1.234 120.923 119.914 -0.375 0.000 2.588 49 V HA 0.455 4.574 4.120 -0.003 0.000 0.304 49 V C -0.734 175.320 176.094 -0.067 0.000 1.042 49 V CA -0.421 61.753 62.300 -0.210 0.000 0.877 49 V CB 1.516 33.190 31.823 -0.248 0.000 0.996 49 V HN 0.734 nan 8.190 nan 0.000 0.425 50 I N 5.488 126.083 120.570 0.042 0.000 2.662 50 I HA 0.571 4.739 4.170 -0.003 0.000 0.291 50 I C -0.279 176.020 176.117 0.303 0.000 1.046 50 I CA -0.000 61.360 61.300 0.100 0.000 1.361 50 I CB 0.846 38.879 38.000 0.054 0.000 1.429 50 I HN 0.643 nan 8.210 nan 0.000 0.558 51 F N 3.015 123.014 119.950 0.082 0.000 2.703 51 F HA 0.675 5.200 4.527 -0.003 0.000 0.308 51 F C -1.655 174.202 175.800 0.095 0.000 1.126 51 F CA -0.951 57.139 58.000 0.149 0.000 0.959 51 F CB 1.477 40.646 39.000 0.281 0.000 1.297 51 F HN 0.354 nan 8.300 nan 0.000 0.441 52 D N 1.599 121.980 120.400 -0.031 0.000 2.661 52 D HA 0.680 5.318 4.640 -0.003 0.000 0.228 52 D C -1.389 174.787 176.300 -0.206 0.000 1.183 52 D CA -0.253 53.562 54.000 -0.308 0.000 0.844 52 D CB 2.810 43.471 40.800 -0.232 0.000 1.555 52 D HN 0.884 nan 8.370 nan 0.000 0.453 53 V N -0.663 118.938 119.914 -0.522 0.000 3.074 53 V HA 0.847 4.965 4.120 -0.003 0.000 0.314 53 V C -1.517 174.037 176.094 -0.901 0.000 1.117 53 V CA -0.602 61.419 62.300 -0.465 0.000 1.014 53 V CB 1.823 33.445 31.823 -0.335 0.000 1.057 53 V HN 0.531 nan 8.190 nan 0.000 0.438 54 Y N -0.637 119.474 120.300 -0.316 0.000 2.513 54 Y HA 0.706 5.254 4.550 -0.003 0.000 0.340 54 Y C -1.086 174.642 175.900 -0.285 0.000 1.055 54 Y CA -0.739 57.281 58.100 -0.134 0.000 1.020 54 Y CB 1.659 40.131 38.460 0.020 0.000 1.301 54 Y HN 0.797 nan 8.280 nan 0.000 0.453 55 W N 1.444 122.916 121.300 0.286 0.000 2.639 55 W HA 0.501 5.159 4.660 -0.003 0.000 0.347 55 W C -0.665 175.899 176.519 0.075 0.000 1.067 55 W CA -0.459 57.027 57.345 0.236 0.000 1.218 55 W CB 1.260 30.993 29.460 0.455 0.000 1.393 55 W HN 0.338 nan 8.180 nan 0.000 0.557 56 D N 1.211 121.776 120.400 0.275 0.000 2.303 56 D HA 0.332 4.970 4.640 -0.003 0.000 0.236 56 D C -1.240 174.992 176.300 -0.113 0.000 1.068 56 D CA -0.423 53.620 54.000 0.071 0.000 0.830 56 D CB 1.504 42.358 40.800 0.090 0.000 1.109 56 D HN 0.077 nan 8.370 nan 0.000 0.496 57 V N 3.761 123.478 119.914 -0.328 0.000 2.406 57 V HA 0.715 4.833 4.120 -0.003 0.000 0.272 57 V C 0.964 176.869 176.094 -0.316 0.000 1.043 57 V CA -0.300 61.616 62.300 -0.641 0.000 0.915 57 V CB 1.097 32.494 31.823 -0.711 0.000 0.988 57 V HN 0.659 nan 8.190 nan 0.000 0.466 58 G N 3.746 112.285 108.800 -0.435 0.000 2.571 58 G HA2 0.803 4.762 3.960 -0.003 0.000 0.304 58 G HA3 0.803 4.762 3.960 -0.003 0.000 0.304 58 G C -1.568 172.980 174.900 -0.587 0.000 1.314 58 G CA -0.359 44.577 45.100 -0.274 0.000 0.975 58 G HN 0.391 nan 8.290 nan 0.000 0.485 67 K N 1.742 122.168 120.400 0.044 0.000 2.127 67 K HA -0.076 4.242 4.320 -0.003 0.000 0.208 67 K C 2.209 178.892 176.600 0.139 0.000 1.047 67 K CA 2.384 58.747 56.287 0.127 0.000 0.927 67 K CB -0.649 31.925 32.500 0.123 0.000 0.716 67 K HN 0.931 nan 8.250 nan 0.000 0.450 68 T N -2.387 112.170 114.554 0.007 0.000 3.144 68 T HA 0.055 4.403 4.350 -0.003 0.000 0.249 68 T C 1.352 175.997 174.700 -0.091 0.000 1.089 68 T CA 0.461 62.510 62.100 -0.086 0.000 0.989 68 T CB -0.124 68.547 68.868 -0.329 0.000 0.992 68 T HN 0.131 nan 8.240 nan 0.000 0.540 69 S N 0.304 115.958 115.700 -0.077 0.000 2.607 69 S HA 0.204 4.672 4.470 -0.003 0.000 0.224 69 S C 2.073 176.599 174.600 -0.122 0.000 0.969 69 S CA 0.245 58.383 58.200 -0.103 0.000 0.927 69 S CB -0.645 62.500 63.200 -0.092 0.000 0.772 69 S HN 0.555 nan 8.310 nan 0.000 0.533 70 G N 0.141 108.822 108.800 -0.197 0.000 2.572 70 G HA2 0.087 4.045 3.960 -0.003 0.000 0.216 70 G HA3 0.087 4.045 3.960 -0.003 0.000 0.216 70 G C -0.065 174.708 174.900 -0.212 0.000 1.133 70 G CA -0.533 44.343 45.100 -0.374 0.000 0.791 70 G HN 0.518 nan 8.290 nan 0.000 0.538 71 W N 1.406 122.524 121.300 -0.302 0.000 2.303 71 W HA 0.592 5.250 4.660 -0.003 0.000 0.318 71 W C 0.133 176.702 176.519 0.084 0.000 1.362 71 W CA -0.511 56.764 57.345 -0.117 0.000 1.234 71 W CB 0.674 29.955 29.460 -0.298 0.000 1.248 71 W HN -0.200 nan 8.180 nan 0.000 0.546 72 S N 3.335 119.305 115.700 0.450 0.000 2.561 72 S HA 0.340 4.808 4.470 -0.003 0.000 0.303 72 S C -0.982 173.992 174.600 0.624 0.000 1.110 72 S CA -0.856 57.643 58.200 0.499 0.000 1.034 72 S CB 1.067 64.409 63.200 0.237 0.000 1.010 72 S HN 0.371 nan 8.310 nan 0.000 0.482 73 L N 4.089 125.698 121.223 0.644 0.000 2.565 73 L HA 0.249 4.587 4.340 -0.003 0.000 0.275 73 L C 1.110 177.992 176.870 0.021 0.000 1.137 73 L CA 0.757 55.540 54.840 -0.095 0.000 0.915 73 L CB 0.536 42.338 42.059 -0.428 0.000 1.232 73 L HN 0.720 nan 8.230 nan 0.000 0.473 74 S N 2.262 117.968 115.700 0.010 0.000 2.502 74 S HA 0.219 4.687 4.470 -0.003 0.000 0.215 74 S C 0.589 175.200 174.600 0.019 0.000 1.009 74 S CA 0.314 58.552 58.200 0.063 0.000 0.908 74 S CB 0.144 63.406 63.200 0.103 0.000 0.801 74 S HN 0.666 nan 8.310 nan 0.000 0.505 75 S N 0.757 116.441 115.700 -0.027 0.000 2.677 75 S HA 0.655 5.123 4.470 -0.003 0.000 0.283 75 S C -1.421 173.149 174.600 -0.050 0.000 1.159 75 S CA -0.461 57.736 58.200 -0.006 0.000 1.001 75 S CB 1.570 64.832 63.200 0.104 0.000 1.032 75 S HN 0.133 nan 8.310 nan 0.000 0.487 76 V N 5.812 125.614 119.914 -0.187 0.000 2.378 76 V HA 0.503 4.621 4.120 -0.003 0.000 0.288 76 V C -0.011 175.893 176.094 -0.316 0.000 1.016 76 V CA -0.746 61.461 62.300 -0.155 0.000 0.840 76 V CB 1.524 33.276 31.823 -0.118 0.000 0.994 76 V HN 0.783 nan 8.190 nan 0.000 0.431 77 K N 5.790 126.116 120.400 -0.124 0.000 2.263 77 K HA 0.639 4.957 4.320 -0.003 0.000 0.272 77 K C -1.317 175.369 176.600 0.142 0.000 1.033 77 K CA -0.536 55.630 56.287 -0.203 0.000 0.884 77 K CB 0.879 33.496 32.500 0.195 0.000 1.107 77 K HN 0.625 nan 8.250 nan 0.000 0.460 78 L N 3.317 124.620 121.223 0.132 0.000 2.316 78 L HA 0.336 4.674 4.340 -0.003 0.000 0.280 78 L C -0.505 176.514 176.870 0.248 0.000 1.006 78 L CA -0.617 54.363 54.840 0.234 0.000 0.836 78 L CB 1.875 44.022 42.059 0.146 0.000 1.221 78 L HN 0.584 nan 8.230 nan 0.000 0.418 79 S N 1.125 116.976 115.700 0.252 0.000 2.537 79 S HA 0.819 5.287 4.470 -0.003 0.000 0.301 79 S C 0.030 174.719 174.600 0.149 0.000 1.092 79 S CA -0.525 57.805 58.200 0.217 0.000 1.048 79 S CB 2.086 65.422 63.200 0.227 0.000 1.053 79 S HN 0.740 nan 8.310 nan 0.000 0.501 80 T N -0.389 114.234 114.554 0.115 0.000 2.654 80 T HA 0.511 4.859 4.350 -0.003 0.000 0.289 80 T C 0.875 175.626 174.700 0.085 0.000 1.062 80 T CA -0.824 61.317 62.100 0.068 0.000 1.041 80 T CB 0.827 69.701 68.868 0.011 0.000 1.417 80 T HN 0.298 nan 8.240 nan 0.000 0.510 81 R N 1.109 121.648 120.500 0.064 0.000 2.136 81 R HA -0.107 4.231 4.340 -0.003 0.000 0.242 81 R C 1.511 177.880 176.300 0.115 0.000 1.131 81 R CA 2.575 58.729 56.100 0.090 0.000 0.937 81 R CB -1.017 29.316 30.300 0.055 0.000 0.863 81 R HN 0.714 nan 8.270 nan 0.000 0.435 82 N N -1.061 117.665 118.700 0.044 0.000 2.227 82 N HA 0.149 4.887 4.740 -0.003 0.000 0.196 82 N C -0.479 175.024 175.510 -0.011 0.000 1.142 82 N CA 0.208 53.279 53.050 0.037 0.000 0.887 82 N CB 0.875 39.357 38.487 -0.008 0.000 1.022 82 N HN 0.155 nan 8.380 nan 0.000 0.500 83 L N 0.222 121.383 121.223 -0.102 0.000 2.362 83 L HA 0.519 4.857 4.340 -0.003 0.000 0.271 83 L C -0.573 176.355 176.870 0.097 0.000 1.002 83 L CA -0.901 53.818 54.840 -0.202 0.000 0.818 83 L CB 2.703 44.115 42.059 -1.079 0.000 1.298 83 L HN -0.153 nan 8.230 nan 0.000 0.420 84 C N 4.244 123.751 119.300 0.346 0.000 2.291 84 C HA 0.671 5.130 4.460 -0.003 0.000 0.322 84 C C -0.357 174.987 174.990 0.589 0.000 1.205 84 C CA -0.537 58.732 59.018 0.418 0.000 1.495 84 C CB 0.297 28.275 27.740 0.398 0.000 2.127 84 C HN 0.700 nan 8.230 nan 0.000 0.452 85 L N 6.190 127.747 121.223 0.558 0.000 2.307 85 L HA 0.739 5.077 4.340 -0.003 0.000 0.282 85 L C -1.028 176.026 176.870 0.307 0.000 1.051 85 L CA 0.043 55.172 54.840 0.481 0.000 0.804 85 L CB 1.017 43.341 42.059 0.443 0.000 1.197 85 L HN 0.664 nan 8.230 nan 0.000 0.431 86 F N 4.778 124.772 119.950 0.073 0.000 2.532 86 F HA 0.671 5.196 4.527 -0.003 0.000 0.321 86 F C -0.948 174.829 175.800 -0.037 0.000 1.089 86 F CA -0.550 57.471 58.000 0.035 0.000 0.926 86 F CB 1.780 40.793 39.000 0.023 0.000 1.168 86 F HN 0.251 nan 8.300 nan 0.000 0.459 87 L N 5.559 126.622 121.223 -0.267 0.000 2.446 87 L HA 0.506 4.844 4.340 -0.003 0.000 0.268 87 L C -0.888 175.918 176.870 -0.107 0.000 0.975 87 L CA -0.701 54.046 54.840 -0.155 0.000 0.848 87 L CB 1.875 43.826 42.059 -0.180 0.000 1.225 87 L HN 0.531 nan 8.230 nan 0.000 0.410 88 R N 4.143 124.633 120.500 -0.017 0.000 2.207 88 R HA 0.620 4.958 4.340 -0.003 0.000 0.334 88 R C -0.734 175.557 176.300 -0.014 0.000 1.013 88 R CA -0.564 55.545 56.100 0.015 0.000 0.858 88 R CB 1.396 31.728 30.300 0.054 0.000 1.094 88 R HN 0.477 nan 8.270 nan 0.000 0.457 89 L N 4.529 125.751 121.223 -0.003 0.000 2.375 89 L HA 0.566 4.904 4.340 -0.003 0.000 0.268 89 L C -1.642 175.290 176.870 0.104 0.000 1.058 89 L CA -1.956 52.894 54.840 0.016 0.000 0.803 89 L CB 0.994 43.069 42.059 0.027 0.000 1.212 89 L HN 0.423 nan 8.230 nan 0.000 0.451 90 P HA 0.363 nan 4.420 nan 0.000 0.314 90 P C -1.703 175.767 177.300 0.282 0.000 1.306 90 P CA -0.705 62.508 63.100 0.190 0.000 0.782 90 P CB 1.780 33.594 31.700 0.191 0.000 1.337 91 K N 0.426 120.962 120.400 0.227 0.000 2.581 91 K HA 0.411 4.729 4.320 -0.003 0.000 0.249 91 K C -2.383 174.299 176.600 0.138 0.000 0.966 91 K CA -1.287 55.106 56.287 0.177 0.000 0.811 91 K CB 1.347 33.920 32.500 0.121 0.000 1.223 91 K HN 0.364 nan 8.250 nan 0.000 0.438 92 P HA 0.297 nan 4.420 nan 0.000 0.282 92 P C -0.451 176.899 177.300 0.083 0.000 1.287 92 P CA -0.566 62.539 63.100 0.008 0.000 0.792 92 P CB 0.603 32.250 31.700 -0.087 0.000 1.163 93 F N -0.602 119.286 119.950 -0.104 0.000 2.418 93 F HA 0.162 4.688 4.527 -0.003 0.000 0.341 93 F C 1.599 177.163 175.800 -0.393 0.000 1.120 93 F CA -0.493 57.440 58.000 -0.112 0.000 1.232 93 F CB 0.552 39.553 39.000 0.001 0.000 1.175 93 F HN 0.187 nan 8.300 nan 0.000 0.569 94 H N 0.797 119.970 119.070 0.172 0.000 2.754 94 H HA 0.100 4.654 4.556 -0.003 0.000 0.352 94 H C 0.145 175.486 175.328 0.022 0.000 1.213 94 H CA -0.740 55.352 56.048 0.074 0.000 1.244 94 H CB 1.219 31.006 29.762 0.043 0.000 1.843 94 H HN 0.542 nan 8.280 nan 0.000 0.587 95 D N -0.170 120.294 120.400 0.107 0.000 2.239 95 D HA -0.205 4.433 4.640 -0.003 0.000 0.202 95 D C 1.314 177.622 176.300 0.014 0.000 0.993 95 D CA 1.326 55.345 54.000 0.032 0.000 0.874 95 D CB -0.479 40.343 40.800 0.036 0.000 0.922 95 D HN 0.659 nan 8.370 nan 0.000 0.464 96 N N 0.199 118.923 118.700 0.039 0.000 2.520 96 N HA -0.109 4.629 4.740 -0.003 0.000 0.185 96 N C 1.223 176.710 175.510 -0.040 0.000 1.068 96 N CA 0.116 53.167 53.050 0.003 0.000 0.911 96 N CB -0.026 38.462 38.487 0.002 0.000 0.961 96 N HN 0.089 nan 8.380 nan 0.000 0.446 97 L N 0.699 121.880 121.223 -0.071 0.000 2.612 97 L HA 0.157 4.495 4.340 -0.003 0.000 0.230 97 L C 1.607 178.464 176.870 -0.021 0.000 1.140 97 L CA 0.574 55.343 54.840 -0.118 0.000 0.896 97 L CB -0.309 41.558 42.059 -0.320 0.000 1.065 97 L HN 0.259 nan 8.230 nan 0.000 0.447 98 K N -0.397 119.974 120.400 -0.049 0.000 2.103 98 K HA -0.134 4.184 4.320 -0.003 0.000 0.204 98 K C 1.353 178.002 176.600 0.082 0.000 1.052 98 K CA 0.777 57.050 56.287 -0.024 0.000 0.945 98 K CB 0.193 32.674 32.500 -0.033 0.000 0.722 98 K HN 0.209 nan 8.250 nan 0.000 0.443 99 D N 1.379 121.817 120.400 0.062 0.000 2.123 99 D HA -0.164 4.474 4.640 -0.003 0.000 0.196 99 D C 1.904 178.287 176.300 0.138 0.000 0.992 99 D CA 0.943 54.992 54.000 0.082 0.000 0.833 99 D CB -0.002 40.823 40.800 0.043 0.000 0.954 99 D HN 0.034 nan 8.370 nan 0.000 0.455 100 L N -0.108 121.196 121.223 0.135 0.000 2.023 100 L HA -0.168 4.170 4.340 -0.003 0.000 0.205 100 L C 2.161 179.213 176.870 0.303 0.000 1.073 100 L CA 1.453 56.404 54.840 0.185 0.000 0.745 100 L CB -0.828 41.267 42.059 0.061 0.000 0.900 100 L HN -0.036 nan 8.230 nan 0.000 0.435 101 Y N 0.563 120.903 120.300 0.066 0.000 2.081 101 Y HA -0.286 4.262 4.550 -0.003 0.000 0.280 101 Y C 2.805 178.757 175.900 0.086 0.000 1.163 101 Y CA 2.026 60.165 58.100 0.065 0.000 1.135 101 Y CB -0.777 37.710 38.460 0.044 0.000 0.970 101 Y HN 0.173 nan 8.280 nan 0.000 0.498 102 R N -1.252 119.392 120.500 0.240 0.000 2.103 102 R HA -0.233 4.105 4.340 -0.003 0.000 0.242 102 R C 2.130 178.497 176.300 0.112 0.000 1.142 102 R CA 1.760 57.940 56.100 0.134 0.000 0.960 102 R CB -0.991 29.371 30.300 0.103 0.000 0.858 102 R HN 0.261 nan 8.270 nan 0.000 0.439 103 F N 1.139 121.108 119.950 0.030 0.000 2.005 103 F HA -0.271 4.254 4.527 -0.003 0.000 0.297 103 F C 1.742 177.493 175.800 -0.082 0.000 1.175 103 F CA 1.679 59.666 58.000 -0.022 0.000 1.192 103 F CB -0.726 38.256 39.000 -0.029 0.000 0.953 103 F HN -0.125 nan 8.300 nan 0.000 0.504 104 F N 0.348 120.143 119.950 -0.259 0.000 2.549 104 F HA -0.098 4.428 4.527 -0.003 0.000 0.295 104 F C 2.125 177.669 175.800 -0.427 0.000 1.124 104 F CA 0.721 58.261 58.000 -0.766 0.000 1.482 104 F CB -1.203 37.298 39.000 -0.831 0.000 1.108 104 F HN 0.126 nan 8.300 nan 0.000 0.602 105 A N -1.464 121.300 122.820 -0.093 0.000 2.195 105 A HA 0.082 4.400 4.320 -0.003 0.000 0.210 105 A C 1.396 178.923 177.584 -0.096 0.000 1.165 105 A CA 0.130 52.128 52.037 -0.065 0.000 0.806 105 A CB -0.246 18.739 19.000 -0.026 0.000 0.847 105 A HN 0.140 nan 8.150 nan 0.000 0.482 106 S N 0.109 115.706 115.700 -0.172 0.000 2.548 106 S HA 0.243 4.711 4.470 -0.003 0.000 0.277 106 S C 0.592 175.125 174.600 -0.111 0.000 1.315 106 S CA -0.295 57.739 58.200 -0.277 0.000 1.050 106 S CB 0.406 63.282 63.200 -0.540 0.000 0.918 106 S HN 0.413 nan 8.310 nan 0.000 0.497 107 K N 4.118 124.480 120.400 -0.064 0.000 2.500 107 K HA 0.159 4.477 4.320 -0.003 0.000 0.206 107 K C 0.214 176.928 176.600 0.191 0.000 1.034 107 K CA -0.032 56.294 56.287 0.065 0.000 1.179 107 K CB 0.090 32.641 32.500 0.084 0.000 0.884 107 K HN 0.530 nan 8.250 nan 0.000 0.493 108 F N 0.839 120.734 119.950 -0.092 0.000 2.293 108 F HA -0.049 4.476 4.527 -0.004 0.000 0.297 108 F C 1.308 177.021 175.800 -0.144 0.000 1.089 108 F CA 0.019 57.957 58.000 -0.103 0.000 1.377 108 F CB -0.212 38.720 39.000 -0.114 0.000 1.051 108 F HN -0.187 nan 8.300 nan 0.000 0.511 109 V N -3.676 116.208 119.914 -0.051 0.000 3.102 109 V HA 0.638 4.756 4.120 -0.003 0.000 0.312 109 V C -0.192 175.714 176.094 -0.314 0.000 1.135 109 V CA -0.797 61.364 62.300 -0.232 0.000 1.022 109 V CB 1.442 32.986 31.823 -0.464 0.000 1.056 109 V HN -0.146 nan 8.190 nan 0.000 0.436 110 T N 2.660 117.045 114.554 -0.282 0.000 2.767 110 T HA 0.611 4.959 4.350 -0.003 0.000 0.284 110 T C -0.751 173.676 174.700 -0.454 0.000 0.973 110 T CA 0.252 62.214 62.100 -0.229 0.000 0.996 110 T CB 0.387 69.222 68.868 -0.055 0.000 0.927 110 T HN 0.469 nan 8.240 nan 0.000 0.456 111 F N 3.066 122.911 119.950 -0.174 0.000 2.404 111 F HA 0.357 4.882 4.527 -0.003 0.000 0.359 111 F C 0.300 176.113 175.800 0.021 0.000 1.134 111 F CA -0.696 57.212 58.000 -0.153 0.000 1.160 111 F CB 0.554 39.356 39.000 -0.329 0.000 1.186 111 F HN 0.180 nan 8.300 nan 0.000 0.526 112 V N 3.677 123.646 119.914 0.092 0.000 2.370 112 V HA 0.749 4.867 4.120 -0.003 0.000 0.279 112 V C 0.437 176.552 176.094 0.036 0.000 1.029 112 V CA -0.556 61.653 62.300 -0.152 0.000 0.870 112 V CB 0.944 32.326 31.823 -0.734 0.000 0.984 112 V HN 0.842 nan 8.190 nan 0.000 0.451 113 G N 3.094 111.836 108.800 -0.098 0.000 2.569 113 G HA2 0.684 4.642 3.960 -0.003 0.000 0.300 113 G HA3 0.684 4.642 3.960 -0.003 0.000 0.300 113 G C -1.486 173.234 174.900 -0.299 0.000 1.269 113 G CA -0.650 44.101 45.100 -0.581 0.000 0.959 113 G HN 0.487 nan 8.290 nan 0.000 0.478 114 V N 1.623 121.353 119.914 -0.306 0.000 2.417 114 V HA 0.359 4.477 4.120 -0.003 0.000 0.291 114 V C -0.229 175.779 176.094 -0.143 0.000 1.024 114 V CA -0.522 61.678 62.300 -0.167 0.000 0.861 114 V CB 1.400 33.150 31.823 -0.122 0.000 0.985 114 V HN 0.846 nan 8.190 nan 0.000 0.436 115 Q N 3.159 122.903 119.800 -0.093 0.000 2.452 115 Q HA -0.221 4.117 4.340 -0.003 0.000 0.318 115 Q C 0.604 176.571 176.000 -0.055 0.000 1.386 115 Q CA 1.170 56.937 55.803 -0.060 0.000 0.872 115 Q CB -1.242 27.472 28.738 -0.040 0.000 1.151 115 Q HN 1.006 nan 8.270 nan 0.000 0.417 116 I N -3.717 116.824 120.570 -0.048 0.000 3.883 116 I HA 0.080 4.248 4.170 -0.003 0.000 0.326 116 I C 1.707 177.836 176.117 0.020 0.000 1.283 116 I CA 0.271 61.569 61.300 -0.004 0.000 1.161 116 I CB 0.160 38.186 38.000 0.044 0.000 1.012 116 I HN -0.013 nan 8.210 nan 0.000 0.421 117 E N 2.603 122.800 120.200 -0.005 0.000 2.035 117 E HA -0.282 4.066 4.350 -0.003 0.000 0.204 117 E C 1.964 178.540 176.600 -0.039 0.000 1.025 117 E CA 2.341 58.732 56.400 -0.014 0.000 0.835 117 E CB -0.065 29.623 29.700 -0.019 0.000 0.764 117 E HN 0.526 nan 8.360 nan 0.000 0.457 118 E N 0.547 120.703 120.200 -0.073 0.000 2.106 118 E HA -0.154 4.194 4.350 -0.003 0.000 0.192 118 E C 1.870 178.393 176.600 -0.128 0.000 0.984 118 E CA 1.147 57.451 56.400 -0.159 0.000 0.806 118 E CB -0.399 29.156 29.700 -0.242 0.000 0.750 118 E HN 0.467 nan 8.360 nan 0.000 0.458 119 D N 0.813 121.224 120.400 0.018 0.000 2.149 119 D HA -0.126 4.512 4.640 -0.003 0.000 0.198 119 D C 2.171 178.593 176.300 0.202 0.000 0.990 119 D CA 0.716 54.861 54.000 0.243 0.000 0.839 119 D CB -0.062 40.910 40.800 0.285 0.000 0.948 119 D HN 0.201 nan 8.370 nan 0.000 0.460 120 L N 0.453 121.733 121.223 0.096 0.000 2.109 120 L HA -0.127 4.211 4.340 -0.003 0.000 0.207 120 L C 2.216 179.090 176.870 0.007 0.000 1.086 120 L CA 0.864 55.738 54.840 0.056 0.000 0.760 120 L CB -0.276 41.809 42.059 0.042 0.000 0.910 120 L HN -0.063 nan 8.230 nan 0.000 0.437 121 D N 0.388 120.764 120.400 -0.039 0.000 2.117 121 D HA -0.199 4.439 4.640 -0.003 0.000 0.197 121 D C 2.224 178.449 176.300 -0.126 0.000 0.987 121 D CA 1.248 55.193 54.000 -0.091 0.000 0.829 121 D CB 0.083 40.799 40.800 -0.140 0.000 0.961 121 D HN 0.160 nan 8.370 nan 0.000 0.460 122 L N -0.119 120.992 121.223 -0.187 0.000 2.072 122 L HA -0.063 4.276 4.340 -0.003 0.000 0.205 122 L C 2.566 179.469 176.870 0.055 0.000 1.079 122 L CA 0.550 55.215 54.840 -0.293 0.000 0.752 122 L CB -0.391 41.096 42.059 -0.952 0.000 0.906 122 L HN 0.174 nan 8.230 nan 0.000 0.436 123 L N -0.471 120.915 121.223 0.271 0.000 2.021 123 L HA -0.320 4.018 4.340 -0.003 0.000 0.215 123 L C 2.854 179.775 176.870 0.085 0.000 1.074 123 L CA 1.596 56.579 54.840 0.238 0.000 0.760 123 L CB -0.574 41.501 42.059 0.028 0.000 0.889 123 L HN 0.299 nan 8.230 nan 0.000 0.433 124 R N 0.083 120.590 120.500 0.011 0.000 2.075 124 R HA -0.195 4.143 4.340 -0.003 0.000 0.230 124 R C 2.297 178.590 176.300 -0.013 0.000 1.140 124 R CA 1.840 57.934 56.100 -0.010 0.000 0.928 124 R CB -0.256 30.026 30.300 -0.030 0.000 0.834 124 R HN 0.288 nan 8.270 nan 0.000 0.429 125 E N -0.464 119.705 120.200 -0.051 0.000 2.274 125 E HA -0.117 4.231 4.350 -0.003 0.000 0.194 125 E C 1.153 177.691 176.600 -0.104 0.000 0.996 125 E CA 0.777 57.132 56.400 -0.076 0.000 0.840 125 E CB 0.171 29.806 29.700 -0.108 0.000 0.772 125 E HN 0.350 nan 8.360 nan 0.000 0.491 126 N N -0.625 118.010 118.700 -0.108 0.000 2.278 126 N HA -0.019 4.719 4.740 -0.003 0.000 0.181 126 N C 1.174 176.441 175.510 -0.405 0.000 1.023 126 N CA 0.943 53.847 53.050 -0.243 0.000 0.862 126 N CB 0.128 38.500 38.487 -0.192 0.000 1.003 126 N HN 0.210 nan 8.380 nan 0.000 0.431 127 H N -1.768 117.328 119.070 0.043 0.000 3.058 127 H HA 0.324 4.878 4.556 -0.003 0.000 0.266 127 H C 0.642 176.081 175.328 0.185 0.000 1.135 127 H CA 0.588 56.683 56.048 0.079 0.000 1.174 127 H CB 0.820 30.651 29.762 0.115 0.000 1.581 127 H HN 0.224 nan 8.280 nan 0.000 0.553 128 G N 1.963 110.865 108.800 0.170 0.000 2.179 128 G HA2 -0.294 3.664 3.960 -0.003 0.000 0.257 128 G HA3 -0.294 3.664 3.960 -0.003 0.000 0.257 128 G C 0.205 175.199 174.900 0.157 0.000 1.010 128 G CA 0.488 45.686 45.100 0.163 0.000 0.736 128 G HN 0.391 nan 8.290 nan 0.000 0.513 129 L N 0.662 121.856 121.223 -0.049 0.000 2.331 129 L HA 0.641 4.979 4.340 -0.003 0.000 0.278 129 L C 0.130 176.851 176.870 -0.248 0.000 1.106 129 L CA -0.806 53.774 54.840 -0.434 0.000 0.824 129 L CB 1.190 42.823 42.059 -0.709 0.000 1.142 129 L HN -0.035 nan 8.230 nan 0.000 0.443 130 V N 6.794 126.579 119.914 -0.215 0.000 2.417 130 V HA 0.381 4.499 4.120 -0.003 0.000 0.291 130 V C 0.086 176.075 176.094 -0.175 0.000 1.024 130 V CA -0.394 61.822 62.300 -0.140 0.000 0.861 130 V CB 1.639 33.432 31.823 -0.050 0.000 0.985 130 V HN 0.561 nan 8.190 nan 0.000 0.436 131 I N 5.511 125.977 120.570 -0.173 0.000 2.330 131 I HA 0.432 4.600 4.170 -0.003 0.000 0.286 131 I C 1.284 177.366 176.117 -0.058 0.000 1.025 131 I CA -0.403 60.796 61.300 -0.167 0.000 1.197 131 I CB 1.193 39.051 38.000 -0.236 0.000 1.358 131 I HN 0.601 nan 8.210 nan 0.000 0.467 132 R N 3.143 123.628 120.500 -0.025 0.000 2.115 132 R HA -0.033 4.305 4.340 -0.003 0.000 0.226 132 R C 0.888 177.220 176.300 0.052 0.000 1.100 132 R CA 0.940 57.048 56.100 0.013 0.000 0.980 132 R CB -0.027 30.280 30.300 0.012 0.000 0.875 132 R HN 0.572 nan 8.270 nan 0.000 0.445 133 N N 0.561 119.325 118.700 0.106 0.000 2.914 133 N HA 0.244 4.983 4.740 -0.003 0.000 0.304 133 N C -1.489 174.128 175.510 0.179 0.000 1.727 133 N CA -0.319 52.810 53.050 0.132 0.000 0.986 133 N CB 0.772 39.334 38.487 0.126 0.000 1.297 133 N HN 0.095 nan 8.380 nan 0.000 0.490 134 A N 1.683 124.581 122.820 0.130 0.000 2.311 134 A HA 0.729 5.047 4.320 -0.003 0.000 0.334 134 A C -0.751 176.893 177.584 0.100 0.000 1.139 134 A CA -0.666 51.459 52.037 0.148 0.000 0.830 134 A CB 1.089 20.164 19.000 0.124 0.000 1.234 134 A HN 0.538 nan 8.150 nan 0.000 0.483 135 I N 0.935 121.560 120.570 0.091 0.000 2.692 135 I HA 0.284 4.453 4.170 -0.003 0.000 0.293 135 I C -1.056 175.082 176.117 0.034 0.000 1.200 135 I CA -0.535 60.790 61.300 0.041 0.000 1.036 135 I CB 1.804 39.797 38.000 -0.011 0.000 1.258 135 I HN 0.821 nan 8.210 nan 0.000 0.421 136 N N 5.950 124.666 118.700 0.027 0.000 2.521 136 N HA 0.126 4.864 4.740 -0.003 0.000 0.236 136 N C 0.762 176.262 175.510 -0.017 0.000 1.067 136 N CA -0.212 52.835 53.050 -0.004 0.000 0.939 136 N CB 1.387 39.870 38.487 -0.007 0.000 1.201 136 N HN 0.597 nan 8.380 nan 0.000 0.511 137 V N 4.081 123.976 119.914 -0.031 0.000 2.594 137 V HA -0.132 3.986 4.120 -0.003 0.000 0.253 137 V C 2.094 178.196 176.094 0.014 0.000 1.069 137 V CA 2.317 64.629 62.300 0.020 0.000 1.082 137 V CB -0.564 31.270 31.823 0.018 0.000 0.680 137 V HN 0.850 nan 8.190 nan 0.000 0.469 138 G N -0.703 108.070 108.800 -0.044 0.000 2.442 138 G HA2 -0.356 3.602 3.960 -0.003 0.000 0.219 138 G HA3 -0.356 3.602 3.960 -0.003 0.000 0.219 138 G C 1.603 176.435 174.900 -0.113 0.000 1.141 138 G CA 1.164 46.214 45.100 -0.084 0.000 0.763 138 G HN 0.541 nan 8.290 nan 0.000 0.554 139 K N -0.330 120.002 120.400 -0.113 0.000 2.026 139 K HA -0.037 4.281 4.320 -0.003 0.000 0.208 139 K C 2.415 178.989 176.600 -0.042 0.000 1.048 139 K CA 1.207 57.427 56.287 -0.111 0.000 0.929 139 K CB -0.311 32.141 32.500 -0.079 0.000 0.713 139 K HN 0.225 nan 8.250 nan 0.000 0.439 140 L N 1.154 122.384 121.223 0.011 0.000 2.013 140 L HA -0.162 4.176 4.340 -0.003 0.000 0.212 140 L C 2.204 179.087 176.870 0.022 0.000 1.073 140 L CA 2.297 57.164 54.840 0.046 0.000 0.753 140 L CB -0.894 41.246 42.059 0.135 0.000 0.890 140 L HN 0.260 nan 8.230 nan 0.000 0.432 141 A N -0.537 122.295 122.820 0.019 0.000 1.940 141 A HA -0.125 4.193 4.320 -0.003 0.000 0.219 141 A C 2.464 180.040 177.584 -0.012 0.000 1.176 141 A CA 1.982 54.021 52.037 0.003 0.000 0.631 141 A CB -1.216 17.785 19.000 0.002 0.000 0.814 141 A HN 0.637 nan 8.150 nan 0.000 0.446 142 A N -0.475 122.324 122.820 -0.035 0.000 1.902 142 A HA -0.182 4.136 4.320 -0.003 0.000 0.217 142 A C 2.000 179.577 177.584 -0.012 0.000 1.181 142 A CA 1.645 53.661 52.037 -0.035 0.000 0.623 142 A CB -0.492 18.459 19.000 -0.083 0.000 0.818 142 A HN 0.611 nan 8.150 nan 0.000 0.443 143 E N -0.600 119.593 120.200 -0.012 0.000 2.072 143 E HA -0.080 4.268 4.350 -0.003 0.000 0.191 143 E C 2.328 178.927 176.600 -0.001 0.000 0.985 143 E CA 0.911 57.310 56.400 -0.002 0.000 0.801 143 E CB -0.182 29.518 29.700 0.001 0.000 0.750 143 E HN 0.608 nan 8.360 nan 0.000 0.452 144 A N 1.005 123.822 122.820 -0.005 0.000 1.855 144 A HA -0.064 4.254 4.320 -0.003 0.000 0.213 144 A C 2.084 179.666 177.584 -0.003 0.000 1.195 144 A CA 0.901 52.932 52.037 -0.011 0.000 0.610 144 A CB -0.177 18.808 19.000 -0.024 0.000 0.837 144 A HN -0.039 nan 8.150 nan 0.000 0.444 145 R N -0.580 119.922 120.500 0.003 0.000 2.323 145 R HA 0.159 4.497 4.340 -0.003 0.000 0.198 145 R C 1.129 177.445 176.300 0.027 0.000 0.988 145 R CA 0.714 56.826 56.100 0.019 0.000 1.041 145 R CB -0.697 29.618 30.300 0.025 0.000 0.926 145 R HN 0.782 nan 8.270 nan 0.000 0.476 146 G N -0.142 108.669 108.800 0.019 0.000 2.225 146 G HA2 -0.273 3.685 3.960 -0.003 0.000 0.267 146 G HA3 -0.273 3.685 3.960 -0.003 0.000 0.267 146 G C -0.185 174.731 174.900 0.026 0.000 1.024 146 G CA 0.926 46.039 45.100 0.021 0.000 0.784 146 G HN 0.338 nan 8.290 nan 0.000 0.507 147 T N 0.343 114.914 114.554 0.027 0.000 2.847 147 T HA 0.489 4.837 4.350 -0.003 0.000 0.291 147 T C 1.748 176.474 174.700 0.044 0.000 0.998 147 T CA -0.546 61.575 62.100 0.035 0.000 0.967 147 T CB 1.475 70.363 68.868 0.034 0.000 0.954 147 T HN 0.136 nan 8.240 nan 0.000 0.441 148 L N 2.898 124.163 121.223 0.070 0.000 2.012 148 L HA -0.091 4.247 4.340 -0.003 0.000 0.210 148 L C 2.693 179.676 176.870 0.188 0.000 1.073 148 L CA 1.050 55.964 54.840 0.123 0.000 0.748 148 L CB -0.644 41.505 42.059 0.149 0.000 0.891 148 L HN 0.466 nan 8.230 nan 0.000 0.431 149 V N 0.626 120.654 119.914 0.190 0.000 2.332 149 V HA -0.281 3.837 4.120 -0.003 0.000 0.248 149 V C 2.512 178.689 176.094 0.139 0.000 1.055 149 V CA 1.692 64.153 62.300 0.270 0.000 1.038 149 V CB -0.215 31.701 31.823 0.155 0.000 0.651 149 V HN 0.332 nan 8.190 nan 0.000 0.450 150 L N -0.020 121.223 121.223 0.032 0.000 2.171 150 L HA -0.323 4.015 4.340 -0.003 0.000 0.216 150 L C 2.523 179.308 176.870 -0.140 0.000 1.084 150 L CA 2.413 57.236 54.840 -0.029 0.000 0.771 150 L CB -0.761 41.282 42.059 -0.026 0.000 0.890 150 L HN 0.550 nan 8.230 nan 0.000 0.437 151 E N 0.222 120.226 120.200 -0.327 0.000 2.268 151 E HA -0.183 4.165 4.350 -0.003 0.000 0.195 151 E C 1.170 177.286 176.600 -0.806 0.000 0.995 151 E CA 0.948 56.953 56.400 -0.659 0.000 0.836 151 E CB 0.080 29.160 29.700 -1.034 0.000 0.763 151 E HN 0.562 nan 8.360 nan 0.000 0.491 152 F N 0.430 120.383 119.950 0.005 0.000 2.708 152 F HA 0.306 4.831 4.527 -0.003 0.000 0.300 152 F C 0.076 175.878 175.800 0.003 0.000 1.118 152 F CA -0.515 57.486 58.000 0.002 0.000 1.307 152 F CB 0.453 39.453 39.000 0.001 0.000 0.986 152 F HN -0.145 nan 8.300 nan 0.000 0.522 153 L N -0.028 121.230 121.223 0.059 0.000 2.360 153 L HA 0.629 4.967 4.340 -0.003 0.000 0.271 153 L C 1.082 177.970 176.870 0.030 0.000 1.057 153 L CA -0.870 54.003 54.840 0.055 0.000 0.803 153 L CB 0.933 43.014 42.059 0.037 0.000 1.207 153 L HN 0.159 nan 8.230 nan 0.000 0.445 154 G N 0.046 108.867 108.800 0.036 0.000 2.588 154 G HA2 0.222 4.180 3.960 -0.003 0.000 0.278 154 G HA3 0.222 4.180 3.960 -0.003 0.000 0.278 154 G C 0.776 175.683 174.900 0.013 0.000 1.307 154 G CA -0.142 44.969 45.100 0.019 0.000 1.016 154 G HN 0.680 nan 8.290 nan 0.000 0.503 155 T N -0.118 114.437 114.554 0.002 0.000 2.674 155 T HA -0.145 4.203 4.350 -0.003 0.000 0.265 155 T C 2.412 177.134 174.700 0.036 0.000 1.039 155 T CA 1.206 63.309 62.100 0.005 0.000 1.150 155 T CB -0.128 68.739 68.868 -0.001 0.000 0.864 155 T HN 0.398 nan 8.240 nan 0.000 0.427 156 R N 1.215 121.745 120.500 0.050 0.000 2.090 156 R HA -0.019 4.319 4.340 -0.003 0.000 0.228 156 R C 2.187 178.559 176.300 0.120 0.000 1.110 156 R CA 1.548 57.697 56.100 0.082 0.000 0.973 156 R CB -0.435 29.911 30.300 0.077 0.000 0.869 156 R HN 0.327 nan 8.270 nan 0.000 0.440 157 E N 0.626 120.889 120.200 0.104 0.000 2.107 157 E HA -0.112 4.236 4.350 -0.003 0.000 0.191 157 E C 1.911 178.567 176.600 0.094 0.000 0.982 157 E CA 0.698 57.173 56.400 0.125 0.000 0.809 157 E CB -0.383 29.370 29.700 0.088 0.000 0.756 157 E HN 0.233 nan 8.360 nan 0.000 0.459 158 L N 0.295 121.554 121.223 0.060 0.000 2.017 158 L HA -0.036 4.302 4.340 -0.003 0.000 0.208 158 L C 2.165 179.067 176.870 0.053 0.000 1.073 158 L CA 2.326 57.189 54.840 0.037 0.000 0.745 158 L CB -1.052 41.013 42.059 0.011 0.000 0.894 158 L HN 0.152 nan 8.230 nan 0.000 0.432 159 A N -1.313 121.545 122.820 0.064 0.000 1.902 159 A HA -0.303 4.015 4.320 -0.003 0.000 0.217 159 A C 2.341 180.006 177.584 0.135 0.000 1.181 159 A CA 1.783 53.854 52.037 0.057 0.000 0.623 159 A CB -1.114 17.915 19.000 0.048 0.000 0.818 159 A HN 0.743 nan 8.150 nan 0.000 0.443 160 H N 0.267 119.374 119.070 0.062 0.000 2.290 160 H HA -0.071 4.483 4.556 -0.003 0.000 0.298 160 H C 2.045 177.467 175.328 0.156 0.000 1.087 160 H CA 2.012 58.123 56.048 0.105 0.000 1.291 160 H CB -0.167 29.654 29.762 0.098 0.000 1.369 160 H HN 0.270 nan 8.280 nan 0.000 0.492 161 R N -0.095 120.441 120.500 0.058 0.000 2.148 161 R HA -0.014 4.325 4.340 -0.003 0.000 0.227 161 R C 2.376 178.768 176.300 0.152 0.000 1.103 161 R CA 0.935 57.042 56.100 0.012 0.000 0.983 161 R CB -0.508 29.776 30.300 -0.026 0.000 0.874 161 R HN 0.327 nan 8.270 nan 0.000 0.451 162 V N 0.235 120.200 119.914 0.085 0.000 3.125 162 V HA 0.033 4.152 4.120 -0.003 0.000 0.249 162 V C 1.871 177.825 176.094 -0.232 0.000 1.113 162 V CA 0.875 63.171 62.300 -0.006 0.000 1.106 162 V CB 0.020 31.819 31.823 -0.040 0.000 0.768 162 V HN 0.124 nan 8.190 nan 0.000 0.468 163 L N -1.421 119.680 121.223 -0.203 0.000 2.731 163 L HA 0.180 4.518 4.340 -0.003 0.000 0.240 163 L C 0.436 177.140 176.870 -0.276 0.000 1.120 163 L CA -0.177 54.420 54.840 -0.404 0.000 0.913 163 L CB 0.129 42.051 42.059 -0.228 0.000 1.213 163 L HN 0.404 nan 8.230 nan 0.000 0.515 164 W N 0.410 121.793 121.300 0.140 0.000 6.349 164 W HA -0.262 4.397 4.660 -0.003 0.000 0.388 164 W C 0.722 177.314 176.519 0.121 0.000 1.429 164 W CA 0.666 58.127 57.345 0.194 0.000 1.047 164 W CB -2.485 27.046 29.460 0.119 0.000 2.567 164 W HN 0.222 nan 8.180 nan 0.000 1.594 165 S N 0.564 116.399 115.700 0.226 0.000 2.617 165 S HA 0.189 4.657 4.470 -0.003 0.000 0.269 165 S C 0.357 175.016 174.600 0.099 0.000 1.292 165 S CA -0.363 57.923 58.200 0.144 0.000 1.010 165 S CB 1.281 64.552 63.200 0.118 0.000 0.944 165 S HN 0.216 nan 8.310 nan 0.000 0.536 166 D N 2.598 123.057 120.400 0.097 0.000 2.371 166 D HA 0.104 4.742 4.640 -0.003 0.000 0.256 166 D C 0.081 176.404 176.300 0.038 0.000 1.193 166 D CA 0.031 54.058 54.000 0.045 0.000 0.881 166 D CB 0.414 41.244 40.800 0.051 0.000 1.143 166 D HN 0.560 nan 8.370 nan 0.000 0.473 167 L N 3.759 124.969 121.223 -0.022 0.000 3.066 167 L HA 0.263 4.601 4.340 -0.003 0.000 0.265 167 L C 2.163 179.031 176.870 -0.004 0.000 1.232 167 L CA -0.402 54.436 54.840 -0.002 0.000 1.031 167 L CB 0.913 42.950 42.059 -0.037 0.000 1.379 167 L HN 0.530 nan 8.230 nan 0.000 0.563 168 G N 0.078 108.874 108.800 -0.006 0.000 2.440 168 G HA2 -0.334 3.624 3.960 -0.003 0.000 0.218 168 G HA3 -0.334 3.624 3.960 -0.003 0.000 0.218 168 G C 1.376 176.280 174.900 0.007 0.000 1.154 168 G CA 0.801 45.901 45.100 -0.000 0.000 0.767 168 G HN 0.316 nan 8.290 nan 0.000 0.552 169 Q N 0.120 119.922 119.800 0.004 0.000 1.975 169 Q HA -0.078 4.260 4.340 -0.003 0.000 0.205 169 Q C 2.422 178.428 176.000 0.009 0.000 0.990 169 Q CA 1.583 57.384 55.803 -0.004 0.000 0.845 169 Q CB -0.867 27.855 28.738 -0.026 0.000 0.913 169 Q HN 0.343 nan 8.270 nan 0.000 0.420 170 L N 0.888 122.124 121.223 0.022 0.000 2.013 170 L HA -0.219 4.119 4.340 -0.003 0.000 0.212 170 L C 1.618 178.527 176.870 0.065 0.000 1.073 170 L CA 2.436 57.306 54.840 0.049 0.000 0.753 170 L CB -0.967 41.133 42.059 0.069 0.000 0.890 170 L HN 0.272 nan 8.230 nan 0.000 0.432 171 D N -0.705 119.725 120.400 0.050 0.000 2.116 171 D HA -0.201 4.437 4.640 -0.003 0.000 0.193 171 D C 2.444 178.781 176.300 0.062 0.000 0.998 171 D CA 1.758 55.790 54.000 0.054 0.000 0.836 171 D CB -0.400 40.420 40.800 0.034 0.000 0.951 171 D HN 0.607 nan 8.370 nan 0.000 0.449 172 S N 0.102 115.829 115.700 0.045 0.000 2.382 172 S HA -0.137 4.331 4.470 -0.003 0.000 0.228 172 S C 2.237 176.873 174.600 0.059 0.000 1.027 172 S CA 0.716 58.941 58.200 0.043 0.000 0.991 172 S CB -0.605 62.608 63.200 0.023 0.000 0.823 172 S HN 0.274 nan 8.310 nan 0.000 0.469 173 I N 1.769 122.381 120.570 0.070 0.000 2.286 173 I HA -0.085 4.083 4.170 -0.003 0.000 0.245 173 I C 2.860 179.117 176.117 0.234 0.000 1.104 173 I CA 1.371 62.727 61.300 0.094 0.000 1.397 173 I CB -0.327 37.714 38.000 0.068 0.000 1.072 173 I HN 0.346 nan 8.210 nan 0.000 0.417 174 E N 1.030 121.385 120.200 0.259 0.000 2.072 174 E HA -0.198 4.150 4.350 -0.003 0.000 0.191 174 E C 2.368 179.115 176.600 0.245 0.000 0.985 174 E CA 1.174 57.765 56.400 0.319 0.000 0.801 174 E CB -0.206 29.581 29.700 0.145 0.000 0.750 174 E HN 0.489 nan 8.360 nan 0.000 0.452 175 A N 2.245 125.156 122.820 0.152 0.000 1.892 175 A HA -0.233 4.085 4.320 -0.003 0.000 0.218 175 A C 1.539 179.201 177.584 0.130 0.000 1.188 175 A CA 1.831 53.937 52.037 0.115 0.000 0.631 175 A CB -0.444 18.604 19.000 0.079 0.000 0.822 175 A HN 0.234 nan 8.150 nan 0.000 0.447 176 K N -1.451 119.027 120.400 0.130 0.000 2.847 176 K HA 0.171 4.489 4.320 -0.003 0.000 0.213 176 K C 0.556 177.227 176.600 0.118 0.000 1.174 176 K CA -0.661 55.688 56.287 0.103 0.000 1.095 176 K CB 0.113 32.640 32.500 0.046 0.000 1.581 176 K HN 0.537 nan 8.250 nan 0.000 0.514 177 W N 3.259 124.565 121.300 0.010 0.000 2.392 177 W HA -0.183 4.475 4.660 -0.003 0.000 0.279 177 W C 1.248 177.770 176.519 0.005 0.000 1.225 177 W CA 2.020 59.370 57.345 0.008 0.000 1.233 177 W CB 0.422 29.895 29.460 0.021 0.000 1.122 177 W HN 0.626 nan 8.180 nan 0.000 0.561 178 E N 0.843 121.086 120.200 0.072 0.000 2.208 178 E HA -0.191 4.157 4.350 -0.003 0.000 0.193 178 E C 1.230 177.775 176.600 -0.093 0.000 0.988 178 E CA 1.087 57.487 56.400 -0.000 0.000 0.828 178 E CB -0.779 28.960 29.700 0.065 0.000 0.763 178 E HN 0.261 nan 8.360 nan 0.000 0.478 179 K N 0.712 121.055 120.400 -0.095 0.000 2.417 179 K HA 0.299 4.617 4.320 -0.003 0.000 0.196 179 K C 0.284 176.784 176.600 -0.166 0.000 1.023 179 K CA 0.258 56.484 56.287 -0.100 0.000 1.122 179 K CB 0.724 33.191 32.500 -0.055 0.000 0.850 179 K HN 0.102 nan 8.250 nan 0.000 0.521 180 A N 1.326 123.969 122.820 -0.295 0.000 2.328 180 A HA 0.528 4.846 4.320 -0.003 0.000 0.284 180 A C 0.550 177.920 177.584 -0.358 0.000 1.160 180 A CA -0.429 51.382 52.037 -0.375 0.000 0.818 180 A CB 0.626 19.247 19.000 -0.632 0.000 1.087 180 A HN 0.258 nan 8.150 nan 0.000 0.504 181 G N 1.706 110.357 108.800 -0.250 0.000 2.563 181 G HA2 0.453 4.411 3.960 -0.003 0.000 0.283 181 G HA3 0.453 4.411 3.960 -0.003 0.000 0.283 181 G C -1.569 173.198 174.900 -0.223 0.000 1.309 181 G CA -1.031 43.950 45.100 -0.197 0.000 1.022 181 G HN 0.436 nan 8.290 nan 0.000 0.501 182 P HA -0.098 nan 4.420 nan 0.000 0.216 182 P C 1.473 178.682 177.300 -0.152 0.000 1.153 182 P CA 1.426 64.434 63.100 -0.154 0.000 0.858 182 P CB 0.257 31.894 31.700 -0.106 0.000 0.789 183 E N -0.425 119.713 120.200 -0.103 0.000 2.152 183 E HA -0.168 4.180 4.350 -0.003 0.000 0.192 183 E C 1.780 178.338 176.600 -0.069 0.000 0.983 183 E CA 0.759 57.133 56.400 -0.043 0.000 0.818 183 E CB -0.122 29.581 29.700 0.006 0.000 0.758 183 E HN 0.317 nan 8.360 nan 0.000 0.467 184 E N 0.062 120.175 120.200 -0.144 0.000 2.152 184 E HA -0.156 4.192 4.350 -0.003 0.000 0.192 184 E C 2.098 178.537 176.600 -0.267 0.000 0.983 184 E CA 0.660 56.945 56.400 -0.192 0.000 0.818 184 E CB 0.075 29.643 29.700 -0.219 0.000 0.758 184 E HN 0.332 nan 8.360 nan 0.000 0.467 185 Q N 0.338 119.934 119.800 -0.339 0.000 2.172 185 Q HA -0.119 4.219 4.340 -0.003 0.000 0.200 185 Q C 2.260 178.186 176.000 -0.124 0.000 0.964 185 Q CA 0.652 56.279 55.803 -0.294 0.000 0.855 185 Q CB -0.038 28.515 28.738 -0.308 0.000 0.918 185 Q HN 0.180 nan 8.270 nan 0.000 0.444 186 L N 1.406 122.498 121.223 -0.218 0.000 2.056 186 L HA -0.191 4.147 4.340 -0.003 0.000 0.207 186 L C 2.305 179.043 176.870 -0.220 0.000 1.078 186 L CA 1.988 56.677 54.840 -0.253 0.000 0.749 186 L CB -0.451 41.508 42.059 -0.167 0.000 0.901 186 L HN 0.207 nan 8.230 nan 0.000 0.433 187 E N -0.221 119.771 120.200 -0.347 0.000 2.033 187 E HA -0.294 4.054 4.350 -0.003 0.000 0.199 187 E C 2.085 178.442 176.600 -0.406 0.000 1.011 187 E CA 1.711 57.628 56.400 -0.804 0.000 0.815 187 E CB -0.370 28.915 29.700 -0.691 0.000 0.755 187 E HN 0.554 nan 8.360 nan 0.000 0.451 188 A N 1.031 123.771 122.820 -0.133 0.000 1.908 188 A HA -0.127 4.191 4.320 -0.003 0.000 0.218 188 A C 2.455 180.095 177.584 0.092 0.000 1.181 188 A CA 2.149 54.224 52.037 0.062 0.000 0.627 188 A CB -0.996 18.218 19.000 0.356 0.000 0.818 188 A HN 0.488 nan 8.150 nan 0.000 0.445 189 A N -0.283 122.593 122.820 0.094 0.000 1.898 189 A HA 0.189 4.507 4.320 -0.003 0.000 0.216 189 A C 2.491 180.186 177.584 0.185 0.000 1.181 189 A CA 2.005 54.147 52.037 0.174 0.000 0.620 189 A CB -0.949 18.128 19.000 0.129 0.000 0.819 189 A HN 1.057 nan 8.150 nan 0.000 0.442 190 A N -0.100 122.774 122.820 0.090 0.000 1.930 190 A HA -0.032 4.286 4.320 -0.003 0.000 0.217 190 A C 2.101 179.782 177.584 0.163 0.000 1.175 190 A CA 1.381 53.512 52.037 0.157 0.000 0.627 190 A CB -0.567 18.528 19.000 0.159 0.000 0.815 190 A HN 0.496 nan 8.150 nan 0.000 0.443 191 I N -0.414 120.197 120.570 0.067 0.000 2.142 191 I HA -0.273 3.895 4.170 -0.003 0.000 0.240 191 I C 2.497 178.773 176.117 0.265 0.000 1.078 191 I CA 1.706 63.090 61.300 0.140 0.000 1.343 191 I CB -0.484 37.543 38.000 0.045 0.000 1.046 191 I HN 0.420 nan 8.210 nan 0.000 0.405 192 E N 0.680 120.995 120.200 0.192 0.000 2.153 192 E HA -0.166 4.182 4.350 -0.003 0.000 0.194 192 E C 2.257 178.964 176.600 0.177 0.000 0.988 192 E CA 1.111 57.612 56.400 0.169 0.000 0.811 192 E CB -0.267 29.515 29.700 0.137 0.000 0.746 192 E HN 0.621 nan 8.360 nan 0.000 0.466 193 G N 0.713 109.647 108.800 0.222 0.000 2.404 193 G HA2 -0.274 3.684 3.960 -0.003 0.000 0.215 193 G HA3 -0.274 3.684 3.960 -0.003 0.000 0.215 193 G C 1.225 176.260 174.900 0.224 0.000 1.174 193 G CA 0.616 45.844 45.100 0.215 0.000 0.780 193 G HN 0.379 nan 8.290 nan 0.000 0.537 194 W N 1.375 122.727 121.300 0.087 0.000 2.338 194 W HA -0.026 4.632 4.660 -0.003 0.000 0.304 194 W C 2.265 178.819 176.519 0.059 0.000 1.212 194 W CA 1.298 58.687 57.345 0.073 0.000 1.264 194 W CB -0.313 29.186 29.460 0.066 0.000 1.142 194 W HN 0.116 nan 8.180 nan 0.000 0.512 195 L N 0.171 121.425 121.223 0.050 0.000 2.012 195 L HA -0.288 4.050 4.340 -0.003 0.000 0.210 195 L C 2.366 179.137 176.870 -0.164 0.000 1.073 195 L CA 1.167 55.900 54.840 -0.178 0.000 0.748 195 L CB -1.033 41.049 42.059 0.039 0.000 0.891 195 L HN 0.020 nan 8.230 nan 0.000 0.431 196 I N -0.894 119.650 120.570 -0.044 0.000 2.353 196 I HA -0.181 3.987 4.170 -0.003 0.000 0.248 196 I C 2.598 178.709 176.117 -0.009 0.000 1.119 196 I CA 1.040 62.326 61.300 -0.023 0.000 1.417 196 I CB -0.997 36.995 38.000 -0.014 0.000 1.078 196 I HN 0.028 nan 8.210 nan 0.000 0.421 197 V N 1.646 121.543 119.914 -0.028 0.000 2.287 197 V HA -0.304 3.814 4.120 -0.003 0.000 0.248 197 V C 2.140 178.190 176.094 -0.074 0.000 1.053 197 V CA 2.064 64.364 62.300 -0.000 0.000 1.027 197 V CB -0.835 30.982 31.823 -0.010 0.000 0.646 197 V HN 0.395 nan 8.190 nan 0.000 0.447 198 N N -0.554 117.973 118.700 -0.289 0.000 2.309 198 N HA -0.109 4.629 4.740 -0.003 0.000 0.182 198 N C 1.525 176.926 175.510 -0.182 0.000 1.018 198 N CA 0.949 53.803 53.050 -0.326 0.000 0.876 198 N CB -0.253 37.871 38.487 -0.605 0.000 0.972 198 N HN 0.315 nan 8.380 nan 0.000 0.434 199 V N -0.279 119.574 119.914 -0.102 0.000 2.307 199 V HA -0.192 3.926 4.120 -0.003 0.000 0.245 199 V C 1.889 178.031 176.094 0.080 0.000 1.045 199 V CA 1.214 63.500 62.300 -0.024 0.000 1.024 199 V CB -0.458 31.379 31.823 0.023 0.000 0.651 199 V HN 0.548 nan 8.190 nan 0.000 0.449 200 W N 0.860 122.096 121.300 -0.107 0.000 2.338 200 W HA -0.209 4.448 4.660 -0.004 0.000 0.304 200 W C 2.197 178.665 176.519 -0.085 0.000 1.212 200 W CA 1.686 58.984 57.345 -0.079 0.000 1.264 200 W CB -0.026 29.399 29.460 -0.059 0.000 1.142 200 W HN 0.368 nan 8.180 nan 0.000 0.512 201 D N -0.027 120.324 120.400 -0.083 0.000 2.117 201 D HA -0.231 4.407 4.640 -0.003 0.000 0.197 201 D C 1.871 178.029 176.300 -0.238 0.000 0.987 201 D CA 1.529 55.413 54.000 -0.193 0.000 0.829 201 D CB -0.599 40.128 40.800 -0.121 0.000 0.961 201 D HN 0.209 nan 8.370 nan 0.000 0.460 202 Q N 0.537 120.220 119.800 -0.194 0.000 2.002 202 Q HA -0.080 4.258 4.340 -0.003 0.000 0.204 202 Q C 2.385 178.258 176.000 -0.212 0.000 0.988 202 Q CA 1.165 56.855 55.803 -0.189 0.000 0.843 202 Q CB -0.402 28.230 28.738 -0.177 0.000 0.908 202 Q HN 0.265 nan 8.270 nan 0.000 0.420 203 L N -0.364 120.721 121.223 -0.230 0.000 2.046 203 L HA -0.180 4.158 4.340 -0.003 0.000 0.208 203 L C 2.359 179.000 176.870 -0.381 0.000 1.077 203 L CA 1.279 55.966 54.840 -0.255 0.000 0.747 203 L CB -0.582 41.360 42.059 -0.194 0.000 0.896 203 L HN 0.158 nan 8.230 nan 0.000 0.432 204 S N -0.217 115.108 115.700 -0.624 0.000 2.392 204 S HA -0.223 4.245 4.470 -0.003 0.000 0.232 204 S C 1.441 175.842 174.600 -0.331 0.000 1.041 204 S CA 1.634 59.466 58.200 -0.613 0.000 1.026 204 S CB -0.358 62.414 63.200 -0.713 0.000 0.845 204 S HN 0.463 nan 8.310 nan 0.000 0.465 205 D N 0.946 121.187 120.400 -0.265 0.000 2.347 205 D HA 0.116 4.754 4.640 -0.003 0.000 0.213 205 D C 0.861 177.079 176.300 -0.136 0.000 0.985 205 D CA 0.482 54.378 54.000 -0.174 0.000 0.879 205 D CB 0.086 40.797 40.800 -0.147 0.000 0.919 205 D HN 0.564 nan 8.370 nan 0.000 0.526 206 E N 0.000 120.113 120.200 -0.145 0.000 2.725 206 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 206 E CA 0.000 56.339 56.400 -0.102 0.000 0.976 206 E CB 0.000 29.646 29.700 -0.090 0.000 0.812 206 E HN 0.000 nan 8.360 nan 0.000 0.440