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 3i2w_1_A DATA FIRST_RESID 14 DATA SEQUENCE SDSFWEPGNY KRTTKRIEDG YKLCNDLQQL IQERADIEKG YAKSLRTWSK DATA SEQUENCE KWGELIEKGP EYGTTEAAWK GVLTESERIS DVHXKIKDNL CNDVNSQIKT DATA SEQUENCE WQKENYHHTL XQIKERKDLE DLFKKAQKPW AKLLAKVEKA KADYHSACKT DATA SEQUENCE ERSATXXXXX XXXXXXXXXX XXXXXHDRVQ KTKDQVQKCR EKYEQAIAEI DATA SEQUENCE TKYNSVYIED XTSVFEKCQT FEKTRLQFFK EILFNVHSCL DLTKVQSLPQ DATA SEQUENCE IYEEFSHTIN NADQQKDLKW WSNNHGINXA XNWPSFVEYT 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 14 S HA 0.000 nan 4.470 nan 0.000 0.327 14 S C 0.000 174.635 174.600 0.059 0.000 1.055 14 S CA 0.000 58.240 58.200 0.066 0.000 1.107 14 S CB 0.000 63.250 63.200 0.083 0.000 0.593 15 D N 0.116 120.548 120.400 0.054 0.000 2.325 15 D HA 0.231 4.862 4.640 -0.016 0.000 0.225 15 D C 0.554 176.890 176.300 0.060 0.000 1.096 15 D CA 0.014 54.040 54.000 0.043 0.000 0.844 15 D CB -0.003 40.816 40.800 0.031 0.000 0.925 15 D HN 0.489 nan 8.370 nan 0.000 0.513 16 S N -0.146 115.610 115.700 0.093 0.000 2.549 16 S HA 0.039 4.500 4.470 -0.016 0.000 0.286 16 S C 0.720 175.390 174.600 0.117 0.000 1.314 16 S CA -0.733 57.551 58.200 0.140 0.000 1.062 16 S CB -0.061 63.269 63.200 0.217 0.000 0.865 16 S HN 0.280 nan 8.310 nan 0.000 0.498 17 F N 4.593 124.468 119.950 -0.125 0.000 2.307 17 F HA 0.001 4.520 4.527 -0.013 0.000 0.301 17 F C 1.029 176.649 175.800 -0.299 0.000 1.076 17 F CA 1.122 58.940 58.000 -0.303 0.000 1.383 17 F CB -0.162 38.502 39.000 -0.561 0.000 1.055 17 F HN 0.713 nan 8.300 nan 0.000 0.526 18 W N 1.268 122.498 121.300 -0.116 0.000 2.770 18 W HA 0.079 4.732 4.660 -0.011 0.000 0.256 18 W C 0.996 177.422 176.519 -0.155 0.000 1.291 18 W CA -0.183 57.011 57.345 -0.253 0.000 1.396 18 W CB -0.127 29.285 29.460 -0.080 0.000 1.114 18 W HN -0.208 nan 8.180 nan 0.000 0.637 19 E N 2.137 122.438 120.200 0.169 0.000 2.383 19 E HA 0.055 4.396 4.350 -0.016 0.000 0.264 19 E C -2.053 174.621 176.600 0.124 0.000 1.050 19 E CA -1.647 54.874 56.400 0.202 0.000 0.896 19 E CB -0.040 29.750 29.700 0.150 0.000 0.982 19 E HN -0.255 nan 8.360 nan 0.000 0.424 20 P HA 0.004 nan 4.420 nan 0.000 0.271 20 P C 0.747 178.058 177.300 0.019 0.000 1.218 20 P CA 0.529 63.728 63.100 0.166 0.000 0.780 20 P CB 0.769 32.607 31.700 0.230 0.000 0.901 21 G N 2.901 111.651 108.800 -0.082 0.000 2.420 21 G HA2 -0.267 3.683 3.960 -0.016 0.000 0.221 21 G HA3 -0.267 3.683 3.960 -0.016 0.000 0.221 21 G C 1.003 175.600 174.900 -0.505 0.000 1.117 21 G CA -0.001 44.931 45.100 -0.279 0.000 0.657 21 G HN 0.487 nan 8.290 nan 0.000 0.512 22 N N 1.085 119.583 118.700 -0.336 0.000 2.521 22 N HA 0.104 4.835 4.740 -0.016 0.000 0.188 22 N C 1.647 176.966 175.510 -0.319 0.000 1.146 22 N CA 1.136 54.019 53.050 -0.279 0.000 0.893 22 N CB -0.516 37.890 38.487 -0.135 0.000 0.975 22 N HN 0.836 nan 8.380 nan 0.000 0.451 23 Y N -0.102 119.927 120.300 -0.450 0.000 2.651 23 Y HA 0.109 4.648 4.550 -0.018 0.000 0.296 23 Y C 1.546 177.282 175.900 -0.273 0.000 1.150 23 Y CA 0.453 58.195 58.100 -0.597 0.000 1.348 23 Y CB -0.246 37.360 38.460 -1.423 0.000 0.983 23 Y HN -0.119 nan 8.280 nan 0.000 0.555 24 K N 0.987 121.130 120.400 -0.429 0.000 2.167 24 K HA -0.025 4.285 4.320 -0.016 0.000 0.203 24 K C 1.967 178.553 176.600 -0.023 0.000 1.052 24 K CA 0.927 57.077 56.287 -0.228 0.000 0.956 24 K CB -0.102 32.216 32.500 -0.302 0.000 0.735 24 K HN 0.481 nan 8.250 nan 0.000 0.451 25 R N 0.321 120.813 120.500 -0.014 0.000 2.096 25 R HA -0.068 4.262 4.340 -0.016 0.000 0.235 25 R C 2.133 178.493 176.300 0.101 0.000 1.127 25 R CA 1.439 57.564 56.100 0.041 0.000 0.968 25 R CB -0.591 29.731 30.300 0.037 0.000 0.861 25 R HN 0.103 nan 8.270 nan 0.000 0.440 26 T N 0.319 114.969 114.554 0.160 0.000 2.881 26 T HA -0.118 4.222 4.350 -0.016 0.000 0.270 26 T C 1.820 176.657 174.700 0.227 0.000 1.068 26 T CA 1.650 63.884 62.100 0.222 0.000 1.131 26 T CB -0.145 68.939 68.868 0.361 0.000 0.871 26 T HN 0.289 nan 8.240 nan 0.000 0.479 27 T N 1.045 115.742 114.554 0.238 0.000 2.770 27 T HA 0.022 4.363 4.350 -0.016 0.000 0.258 27 T C 2.005 176.802 174.700 0.162 0.000 1.039 27 T CA 0.844 63.088 62.100 0.240 0.000 1.143 27 T CB -0.120 68.924 68.868 0.293 0.000 0.866 27 T HN 0.302 nan 8.240 nan 0.000 0.428 28 K N 0.827 121.296 120.400 0.116 0.000 2.127 28 K HA -0.169 4.141 4.320 -0.016 0.000 0.208 28 K C 2.443 179.105 176.600 0.105 0.000 1.047 28 K CA 1.322 57.664 56.287 0.091 0.000 0.927 28 K CB -0.102 32.434 32.500 0.060 0.000 0.716 28 K HN 0.149 nan 8.250 nan 0.000 0.450 29 R N 0.791 121.359 120.500 0.112 0.000 2.127 29 R HA -0.136 4.195 4.340 -0.016 0.000 0.238 29 R C 2.097 178.486 176.300 0.148 0.000 1.134 29 R CA 1.440 57.603 56.100 0.106 0.000 0.975 29 R CB -0.245 30.106 30.300 0.085 0.000 0.865 29 R HN 0.200 nan 8.270 nan 0.000 0.447 30 I N 0.621 121.311 120.570 0.199 0.000 2.163 30 I HA -0.282 3.878 4.170 -0.016 0.000 0.243 30 I C 2.551 178.846 176.117 0.296 0.000 1.085 30 I CA 1.889 63.373 61.300 0.306 0.000 1.347 30 I CB -0.379 37.803 38.000 0.303 0.000 1.044 30 I HN 0.352 nan 8.210 nan 0.000 0.408 31 E N 1.185 121.497 120.200 0.187 0.000 2.072 31 E HA -0.233 4.107 4.350 -0.016 0.000 0.190 31 E C 1.666 178.346 176.600 0.134 0.000 0.982 31 E CA 1.437 57.916 56.400 0.131 0.000 0.803 31 E CB 0.016 29.764 29.700 0.080 0.000 0.755 31 E HN 0.351 nan 8.360 nan 0.000 0.453 32 D N 0.511 120.980 120.400 0.116 0.000 2.149 32 D HA -0.188 4.442 4.640 -0.016 0.000 0.194 32 D C 1.842 178.198 176.300 0.094 0.000 1.001 32 D CA 1.499 55.555 54.000 0.093 0.000 0.849 32 D CB -0.955 39.887 40.800 0.070 0.000 0.939 32 D HN 0.417 nan 8.370 nan 0.000 0.449 33 G N -0.142 108.732 108.800 0.124 0.000 2.553 33 G HA2 -0.378 3.572 3.960 -0.016 0.000 0.218 33 G HA3 -0.378 3.572 3.960 -0.016 0.000 0.218 33 G C 1.623 176.598 174.900 0.125 0.000 1.195 33 G CA 1.249 46.435 45.100 0.143 0.000 0.779 33 G HN 0.376 nan 8.290 nan 0.000 0.577 34 Y N 1.394 121.565 120.300 -0.215 0.000 2.145 34 Y HA -0.081 4.460 4.550 -0.015 0.000 0.286 34 Y C 2.922 178.746 175.900 -0.126 0.000 1.145 34 Y CA 2.283 60.080 58.100 -0.506 0.000 1.148 34 Y CB -0.199 37.770 38.460 -0.819 0.000 0.981 34 Y HN 0.154 nan 8.280 nan 0.000 0.507 35 K N -0.006 120.427 120.400 0.055 0.000 2.113 35 K HA -0.209 4.102 4.320 -0.016 0.000 0.208 35 K C 1.988 178.596 176.600 0.014 0.000 1.047 35 K CA 1.884 58.189 56.287 0.030 0.000 0.928 35 K CB -0.356 32.197 32.500 0.088 0.000 0.716 35 K HN 0.383 nan 8.250 nan 0.000 0.446 36 L N 0.131 121.399 121.223 0.074 0.000 2.141 36 L HA -0.234 4.096 4.340 -0.016 0.000 0.209 36 L C 2.492 179.485 176.870 0.206 0.000 1.094 36 L CA 0.765 55.699 54.840 0.157 0.000 0.763 36 L CB -0.430 41.751 42.059 0.204 0.000 0.908 36 L HN 0.315 nan 8.230 nan 0.000 0.437 37 C N -0.221 119.200 119.300 0.201 0.000 2.425 37 C HA -0.124 4.326 4.460 -0.016 0.000 0.277 37 C C 2.597 177.564 174.990 -0.038 0.000 1.280 37 C CA 0.605 59.700 59.018 0.129 0.000 1.744 37 C CB -1.165 26.651 27.740 0.127 0.000 1.989 37 C HN 0.578 nan 8.230 nan 0.000 0.491 38 N N 1.329 119.966 118.700 -0.105 0.000 2.106 38 N HA -0.093 4.637 4.740 -0.016 0.000 0.188 38 N C 1.230 176.713 175.510 -0.045 0.000 1.029 38 N CA 1.368 54.360 53.050 -0.096 0.000 0.848 38 N CB -0.641 37.781 38.487 -0.109 0.000 1.007 38 N HN 0.474 nan 8.380 nan 0.000 0.423 39 D N 0.630 121.018 120.400 -0.019 0.000 2.133 39 D HA -0.142 4.488 4.640 -0.016 0.000 0.195 39 D C 1.997 178.279 176.300 -0.031 0.000 0.997 39 D CA 0.522 54.517 54.000 -0.008 0.000 0.840 39 D CB -0.372 40.439 40.800 0.019 0.000 0.947 39 D HN 0.126 nan 8.370 nan 0.000 0.452 40 L N 0.811 122.002 121.223 -0.053 0.000 2.017 40 L HA -0.169 4.161 4.340 -0.016 0.000 0.208 40 L C 2.111 178.912 176.870 -0.115 0.000 1.073 40 L CA 1.733 56.497 54.840 -0.128 0.000 0.745 40 L CB -0.611 41.266 42.059 -0.305 0.000 0.894 40 L HN -0.021 nan 8.230 nan 0.000 0.432 41 Q N -1.113 118.631 119.800 -0.093 0.000 2.124 41 Q HA -0.258 4.073 4.340 -0.016 0.000 0.202 41 Q C 2.290 178.261 176.000 -0.048 0.000 0.977 41 Q CA 1.828 57.590 55.803 -0.067 0.000 0.850 41 Q CB -0.222 28.489 28.738 -0.045 0.000 0.901 41 Q HN 0.626 nan 8.270 nan 0.000 0.429 42 Q N 0.568 120.344 119.800 -0.040 0.000 2.050 42 Q HA -0.191 4.139 4.340 -0.016 0.000 0.202 42 Q C 2.160 178.142 176.000 -0.030 0.000 0.980 42 Q CA 1.039 56.826 55.803 -0.027 0.000 0.840 42 Q CB -0.144 28.583 28.738 -0.019 0.000 0.898 42 Q HN 0.400 nan 8.270 nan 0.000 0.424 43 L N 0.633 121.834 121.223 -0.037 0.000 1.976 43 L HA -0.306 4.024 4.340 -0.016 0.000 0.223 43 L C 2.289 179.134 176.870 -0.042 0.000 1.081 43 L CA 1.912 56.728 54.840 -0.040 0.000 0.784 43 L CB -0.397 41.631 42.059 -0.052 0.000 0.896 43 L HN 0.295 nan 8.230 nan 0.000 0.438 44 I N -0.943 119.594 120.570 -0.056 0.000 2.127 44 I HA -0.373 3.788 4.170 -0.016 0.000 0.241 44 I C 2.614 178.713 176.117 -0.031 0.000 1.075 44 I CA 1.622 62.892 61.300 -0.050 0.000 1.334 44 I CB -0.445 37.515 38.000 -0.067 0.000 1.040 44 I HN 0.442 nan 8.210 nan 0.000 0.405 45 Q N 1.260 121.044 119.800 -0.027 0.000 2.118 45 Q HA -0.297 4.033 4.340 -0.016 0.000 0.211 45 Q C 1.970 177.964 176.000 -0.010 0.000 0.998 45 Q CA 2.119 57.913 55.803 -0.015 0.000 0.872 45 Q CB -0.271 28.459 28.738 -0.013 0.000 0.925 45 Q HN 0.499 nan 8.270 nan 0.000 0.414 46 E N -0.941 119.251 120.200 -0.013 0.000 2.153 46 E HA -0.233 4.107 4.350 -0.016 0.000 0.194 46 E C 2.028 178.623 176.600 -0.009 0.000 0.988 46 E CA 1.070 57.464 56.400 -0.010 0.000 0.811 46 E CB -0.105 29.588 29.700 -0.013 0.000 0.746 46 E HN 0.139 nan 8.360 nan 0.000 0.466 47 R N 1.274 121.766 120.500 -0.013 0.000 2.057 47 R HA -0.022 4.308 4.340 -0.016 0.000 0.229 47 R C 2.097 178.401 176.300 0.006 0.000 1.136 47 R CA 1.709 57.803 56.100 -0.009 0.000 0.952 47 R CB -0.931 29.359 30.300 -0.018 0.000 0.848 47 R HN 0.094 nan 8.270 nan 0.000 0.430 48 A N 0.916 123.739 122.820 0.005 0.000 1.971 48 A HA -0.242 4.068 4.320 -0.016 0.000 0.222 48 A C 1.720 179.319 177.584 0.025 0.000 1.182 48 A CA 2.277 54.325 52.037 0.018 0.000 0.649 48 A CB -0.817 18.188 19.000 0.009 0.000 0.818 48 A HN 0.489 nan 8.150 nan 0.000 0.458 49 D N -0.387 120.022 120.400 0.016 0.000 2.149 49 D HA -0.045 4.586 4.640 -0.016 0.000 0.201 49 D C 1.843 178.157 176.300 0.024 0.000 0.972 49 D CA 0.906 54.917 54.000 0.018 0.000 0.835 49 D CB -0.317 40.489 40.800 0.011 0.000 0.966 49 D HN 0.546 nan 8.370 nan 0.000 0.476 50 I N 1.265 121.846 120.570 0.018 0.000 2.286 50 I HA -0.220 3.941 4.170 -0.016 0.000 0.248 50 I C 2.219 178.360 176.117 0.041 0.000 1.115 50 I CA 0.998 62.307 61.300 0.016 0.000 1.392 50 I CB -0.045 37.952 38.000 -0.006 0.000 1.065 50 I HN -0.078 nan 8.210 nan 0.000 0.418 51 E N 0.785 121.024 120.200 0.065 0.000 2.072 51 E HA -0.226 4.114 4.350 -0.016 0.000 0.191 51 E C 2.036 178.715 176.600 0.131 0.000 0.985 51 E CA 0.908 57.388 56.400 0.133 0.000 0.801 51 E CB -0.314 29.487 29.700 0.168 0.000 0.750 51 E HN 0.421 nan 8.360 nan 0.000 0.452 52 K N 0.570 121.021 120.400 0.085 0.000 2.283 52 K HA -0.077 4.233 4.320 -0.016 0.000 0.202 52 K C 1.926 178.559 176.600 0.054 0.000 1.048 52 K CA 1.091 57.417 56.287 0.065 0.000 0.948 52 K CB -0.105 32.421 32.500 0.043 0.000 0.742 52 K HN 0.124 nan 8.250 nan 0.000 0.458 53 G N -0.098 108.738 108.800 0.061 0.000 2.396 53 G HA2 -0.254 3.696 3.960 -0.016 0.000 0.214 53 G HA3 -0.254 3.696 3.960 -0.016 0.000 0.214 53 G C 1.292 176.237 174.900 0.074 0.000 1.166 53 G CA 0.216 45.347 45.100 0.053 0.000 0.793 53 G HN 0.309 nan 8.290 nan 0.000 0.533 54 Y N 2.245 122.495 120.300 -0.083 0.000 2.165 54 Y HA -0.067 4.474 4.550 -0.015 0.000 0.286 54 Y C 2.850 178.683 175.900 -0.111 0.000 1.155 54 Y CA 1.108 59.121 58.100 -0.145 0.000 1.164 54 Y CB -0.525 37.763 38.460 -0.287 0.000 0.978 54 Y HN 0.238 nan 8.280 nan 0.000 0.513 55 A N -0.208 122.556 122.820 -0.093 0.000 1.929 55 A HA -0.105 4.205 4.320 -0.016 0.000 0.216 55 A C 2.325 179.862 177.584 -0.079 0.000 1.176 55 A CA 1.407 53.368 52.037 -0.128 0.000 0.628 55 A CB -0.438 18.564 19.000 0.003 0.000 0.816 55 A HN 0.413 nan 8.150 nan 0.000 0.444 56 K N -0.251 120.134 120.400 -0.025 0.000 2.031 56 K HA -0.058 4.253 4.320 -0.016 0.000 0.205 56 K C 2.395 178.996 176.600 0.001 0.000 1.049 56 K CA 1.269 57.554 56.287 -0.002 0.000 0.939 56 K CB -0.240 32.269 32.500 0.014 0.000 0.717 56 K HN 0.416 nan 8.250 nan 0.000 0.438 57 S N 1.768 117.465 115.700 -0.005 0.000 2.372 57 S HA -0.173 4.287 4.470 -0.016 0.000 0.227 57 S C 1.953 176.563 174.600 0.016 0.000 1.044 57 S CA 1.308 59.516 58.200 0.013 0.000 1.050 57 S CB -0.335 62.866 63.200 0.001 0.000 0.901 57 S HN 0.211 nan 8.310 nan 0.000 0.447 58 L N 0.534 121.690 121.223 -0.111 0.000 2.042 58 L HA -0.165 4.166 4.340 -0.016 0.000 0.210 58 L C 2.691 179.632 176.870 0.119 0.000 1.076 58 L CA 1.460 56.248 54.840 -0.087 0.000 0.749 58 L CB -0.411 41.472 42.059 -0.292 0.000 0.893 58 L HN 0.247 nan 8.230 nan 0.000 0.432 59 R N -1.091 119.444 120.500 0.060 0.000 2.115 59 R HA -0.071 4.259 4.340 -0.016 0.000 0.226 59 R C 2.261 178.624 176.300 0.104 0.000 1.100 59 R CA 1.524 57.670 56.100 0.077 0.000 0.980 59 R CB -0.438 29.880 30.300 0.029 0.000 0.875 59 R HN 0.308 nan 8.270 nan 0.000 0.445 60 T N 0.083 114.705 114.554 0.113 0.000 2.746 60 T HA -0.201 4.139 4.350 -0.016 0.000 0.267 60 T C 1.187 175.992 174.700 0.174 0.000 1.039 60 T CA 1.314 63.478 62.100 0.108 0.000 1.142 60 T CB -0.256 68.672 68.868 0.100 0.000 0.866 60 T HN 0.472 nan 8.240 nan 0.000 0.444 61 W N 1.390 122.725 121.300 0.059 0.000 2.381 61 W HA -0.053 4.598 4.660 -0.015 0.000 0.301 61 W C 2.800 179.441 176.519 0.202 0.000 1.205 61 W CA 1.104 58.547 57.345 0.163 0.000 1.285 61 W CB -0.568 28.977 29.460 0.140 0.000 1.133 61 W HN 0.141 nan 8.180 nan 0.000 0.521 62 S N 0.237 116.109 115.700 0.286 0.000 2.382 62 S HA -0.262 4.199 4.470 -0.016 0.000 0.228 62 S C 2.013 176.590 174.600 -0.039 0.000 1.027 62 S CA 1.908 60.149 58.200 0.069 0.000 0.991 62 S CB -0.538 62.746 63.200 0.141 0.000 0.823 62 S HN 0.379 nan 8.310 nan 0.000 0.469 63 K N 0.751 121.142 120.400 -0.015 0.000 2.062 63 K HA -0.016 4.295 4.320 -0.016 0.000 0.205 63 K C 2.296 178.822 176.600 -0.123 0.000 1.051 63 K CA 1.111 57.366 56.287 -0.053 0.000 0.941 63 K CB -0.228 32.254 32.500 -0.030 0.000 0.719 63 K HN 0.245 nan 8.250 nan 0.000 0.440 64 K N -0.189 120.106 120.400 -0.175 0.000 1.991 64 K HA -0.188 4.122 4.320 -0.016 0.000 0.212 64 K C 1.730 178.013 176.600 -0.529 0.000 1.049 64 K CA 2.139 58.211 56.287 -0.358 0.000 0.932 64 K CB -0.249 31.995 32.500 -0.426 0.000 0.717 64 K HN 0.272 nan 8.250 nan 0.000 0.441 65 W N 0.037 121.142 121.300 -0.325 0.000 2.519 65 W HA 0.057 4.708 4.660 -0.016 0.000 0.266 65 W C 2.126 178.512 176.519 -0.223 0.000 1.253 65 W CA 0.738 57.890 57.345 -0.323 0.000 1.274 65 W CB -0.447 28.676 29.460 -0.563 0.000 1.114 65 W HN 0.316 nan 8.180 nan 0.000 0.596 66 G N 0.142 108.907 108.800 -0.059 0.000 2.418 66 G HA2 -0.238 3.713 3.960 -0.016 0.000 0.217 66 G HA3 -0.238 3.713 3.960 -0.016 0.000 0.217 66 G C 1.387 176.246 174.900 -0.069 0.000 1.158 66 G CA 0.978 46.051 45.100 -0.045 0.000 0.771 66 G HN 0.251 nan 8.290 nan 0.000 0.545 67 E N -0.124 120.006 120.200 -0.117 0.000 2.046 67 E HA 0.020 4.360 4.350 -0.016 0.000 0.190 67 E C 2.646 179.165 176.600 -0.135 0.000 0.982 67 E CA 0.368 56.694 56.400 -0.123 0.000 0.800 67 E CB -0.180 29.432 29.700 -0.146 0.000 0.756 67 E HN 0.360 nan 8.360 nan 0.000 0.449 68 L N 0.721 121.825 121.223 -0.198 0.000 2.191 68 L HA -0.195 4.135 4.340 -0.016 0.000 0.212 68 L C 2.343 179.168 176.870 -0.074 0.000 1.103 68 L CA 0.713 55.442 54.840 -0.185 0.000 0.769 68 L CB -0.262 41.561 42.059 -0.394 0.000 0.908 68 L HN 0.179 nan 8.230 nan 0.000 0.438 69 I N -0.468 120.078 120.570 -0.040 0.000 2.162 69 I HA -0.249 3.911 4.170 -0.016 0.000 0.238 69 I C 2.436 178.464 176.117 -0.148 0.000 1.076 69 I CA 1.066 62.289 61.300 -0.127 0.000 1.353 69 I CB -0.186 37.752 38.000 -0.103 0.000 1.063 69 I HN 0.162 nan 8.210 nan 0.000 0.408 70 E N 0.956 121.096 120.200 -0.100 0.000 2.086 70 E HA -0.315 4.026 4.350 -0.016 0.000 0.205 70 E C 2.155 178.712 176.600 -0.072 0.000 1.027 70 E CA 1.743 58.094 56.400 -0.081 0.000 0.830 70 E CB -0.034 29.630 29.700 -0.061 0.000 0.751 70 E HN 0.318 nan 8.360 nan 0.000 0.456 71 K N 0.014 120.371 120.400 -0.072 0.000 2.147 71 K HA -0.057 4.254 4.320 -0.016 0.000 0.205 71 K C 1.148 177.716 176.600 -0.053 0.000 1.049 71 K CA 0.724 56.976 56.287 -0.058 0.000 0.936 71 K CB -0.186 32.275 32.500 -0.066 0.000 0.722 71 K HN 0.088 nan 8.250 nan 0.000 0.446 72 G N 1.223 109.976 108.800 -0.078 0.000 2.616 72 G HA2 0.085 4.035 3.960 -0.016 0.000 0.268 72 G HA3 0.085 4.035 3.960 -0.016 0.000 0.268 72 G C -1.782 173.081 174.900 -0.062 0.000 1.213 72 G CA -0.988 44.068 45.100 -0.074 0.000 0.926 72 G HN -0.043 nan 8.290 nan 0.000 0.523 73 P HA -0.006 nan 4.420 nan 0.000 0.226 73 P C 0.491 177.838 177.300 0.078 0.000 1.153 73 P CA 0.467 63.590 63.100 0.038 0.000 0.777 73 P CB 0.233 31.960 31.700 0.044 0.000 0.794 74 E N 0.729 120.875 120.200 -0.089 0.000 2.376 74 E HA 0.116 4.456 4.350 -0.016 0.000 0.266 74 E C -0.276 176.303 176.600 -0.035 0.000 1.009 74 E CA -0.133 56.184 56.400 -0.138 0.000 0.902 74 E CB -0.062 29.314 29.700 -0.540 0.000 0.972 74 E HN 0.190 nan 8.360 nan 0.000 0.439 75 Y N 2.593 122.820 120.300 -0.121 0.000 2.790 75 Y HA 0.836 5.377 4.550 -0.016 0.000 0.323 75 Y C 0.748 176.544 175.900 -0.174 0.000 1.230 75 Y CA -0.833 57.166 58.100 -0.169 0.000 1.121 75 Y CB 0.337 38.681 38.460 -0.194 0.000 1.328 75 Y HN 0.715 nan 8.280 nan 0.000 0.514 76 G N 0.197 108.804 108.800 -0.321 0.000 2.553 76 G HA2 -0.237 3.713 3.960 -0.016 0.000 0.242 76 G HA3 -0.237 3.713 3.960 -0.016 0.000 0.242 76 G C 0.765 175.540 174.900 -0.208 0.000 1.277 76 G CA 1.072 45.975 45.100 -0.329 0.000 0.910 76 G HN 1.716 nan 8.290 nan 0.000 0.576 77 T N -3.175 111.288 114.554 -0.151 0.000 2.904 77 T HA 0.032 4.372 4.350 -0.016 0.000 0.267 77 T C 2.326 176.993 174.700 -0.054 0.000 1.059 77 T CA 2.632 64.689 62.100 -0.072 0.000 1.137 77 T CB -0.563 68.284 68.868 -0.035 0.000 0.879 77 T HN 0.832 nan 8.240 nan 0.000 0.467 78 T N 1.785 116.275 114.554 -0.106 0.000 2.720 78 T HA -0.100 4.240 4.350 -0.016 0.000 0.268 78 T C 1.779 176.523 174.700 0.075 0.000 1.037 78 T CA 1.699 63.792 62.100 -0.012 0.000 1.144 78 T CB -0.405 68.431 68.868 -0.053 0.000 0.864 78 T HN 0.654 nan 8.240 nan 0.000 0.444 79 E N 0.686 120.828 120.200 -0.098 0.000 2.118 79 E HA -0.146 4.194 4.350 -0.016 0.000 0.195 79 E C 2.342 178.944 176.600 0.003 0.000 0.992 79 E CA 1.061 57.381 56.400 -0.133 0.000 0.804 79 E CB -0.189 29.388 29.700 -0.204 0.000 0.741 79 E HN 0.489 nan 8.360 nan 0.000 0.458 80 A N 0.985 123.809 122.820 0.006 0.000 1.969 80 A HA -0.046 4.265 4.320 -0.016 0.000 0.218 80 A C 2.325 179.979 177.584 0.117 0.000 1.169 80 A CA 1.564 53.628 52.037 0.045 0.000 0.635 80 A CB -0.553 18.459 19.000 0.021 0.000 0.810 80 A HN 0.411 nan 8.150 nan 0.000 0.445 81 A N -1.143 121.764 122.820 0.144 0.000 1.873 81 A HA -0.110 4.201 4.320 -0.016 0.000 0.215 81 A C 1.877 179.629 177.584 0.280 0.000 1.186 81 A CA 1.406 53.552 52.037 0.182 0.000 0.616 81 A CB -0.925 18.152 19.000 0.128 0.000 0.823 81 A HN 0.684 nan 8.150 nan 0.000 0.442 82 W N 0.440 121.761 121.300 0.034 0.000 2.325 82 W HA -0.141 4.509 4.660 -0.016 0.000 0.299 82 W C 2.119 178.671 176.519 0.053 0.000 1.215 82 W CA 1.778 59.149 57.345 0.042 0.000 1.244 82 W CB -0.249 29.215 29.460 0.006 0.000 1.140 82 W HN 0.288 nan 8.180 nan 0.000 0.523 83 K N -0.357 120.212 120.400 0.281 0.000 2.362 83 K HA -0.022 4.288 4.320 -0.016 0.000 0.200 83 K C 2.317 178.987 176.600 0.117 0.000 1.046 83 K CA 0.833 57.211 56.287 0.151 0.000 0.952 83 K CB -0.696 31.855 32.500 0.085 0.000 0.753 83 K HN 0.222 nan 8.250 nan 0.000 0.466 84 G N 1.549 110.466 108.800 0.196 0.000 2.599 84 G HA2 -0.318 3.632 3.960 -0.016 0.000 0.219 84 G HA3 -0.318 3.632 3.960 -0.016 0.000 0.219 84 G C 1.539 176.318 174.900 -0.202 0.000 1.193 84 G CA 1.315 46.547 45.100 0.220 0.000 0.778 84 G HN 0.118 nan 8.290 nan 0.000 0.589 85 V N 1.441 121.299 119.914 -0.094 0.000 2.250 85 V HA -0.262 3.848 4.120 -0.016 0.000 0.250 85 V C 2.984 179.022 176.094 -0.093 0.000 1.060 85 V CA 2.097 64.250 62.300 -0.245 0.000 1.030 85 V CB -0.687 31.247 31.823 0.185 0.000 0.643 85 V HN 0.429 nan 8.190 nan 0.000 0.445 86 L N -0.422 120.806 121.223 0.007 0.000 2.043 86 L HA -0.229 4.101 4.340 -0.016 0.000 0.212 86 L C 2.556 179.412 176.870 -0.024 0.000 1.075 86 L CA 2.166 57.021 54.840 0.025 0.000 0.752 86 L CB -1.325 40.724 42.059 -0.016 0.000 0.891 86 L HN 0.365 nan 8.230 nan 0.000 0.432 87 T N -0.357 114.139 114.554 -0.096 0.000 2.821 87 T HA -0.153 4.187 4.350 -0.016 0.000 0.267 87 T C 1.685 176.267 174.700 -0.197 0.000 1.046 87 T CA 1.538 63.569 62.100 -0.115 0.000 1.139 87 T CB -0.147 68.664 68.868 -0.095 0.000 0.871 87 T HN 0.558 nan 8.240 nan 0.000 0.454 88 E N 2.169 122.142 120.200 -0.378 0.000 2.150 88 E HA -0.107 4.234 4.350 -0.016 0.000 0.193 88 E C 2.145 178.597 176.600 -0.248 0.000 0.985 88 E CA 1.614 57.744 56.400 -0.451 0.000 0.814 88 E CB -0.507 28.705 29.700 -0.814 0.000 0.752 88 E HN 0.523 nan 8.360 nan 0.000 0.466 89 S N 0.177 115.794 115.700 -0.139 0.000 2.387 89 S HA -0.133 4.328 4.470 -0.016 0.000 0.226 89 S C 1.994 176.561 174.600 -0.054 0.000 1.026 89 S CA 0.939 59.108 58.200 -0.052 0.000 0.972 89 S CB -0.270 63.029 63.200 0.164 0.000 0.814 89 S HN 0.350 nan 8.310 nan 0.000 0.477 90 E N 1.014 121.190 120.200 -0.041 0.000 2.106 90 E HA -0.013 4.327 4.350 -0.016 0.000 0.192 90 E C 2.480 179.049 176.600 -0.051 0.000 0.984 90 E CA 0.734 57.113 56.400 -0.034 0.000 0.806 90 E CB -0.038 29.649 29.700 -0.022 0.000 0.750 90 E HN 0.528 nan 8.360 nan 0.000 0.458 91 R N 0.094 120.544 120.500 -0.083 0.000 2.075 91 R HA -0.104 4.227 4.340 -0.016 0.000 0.232 91 R C 2.157 178.430 176.300 -0.045 0.000 1.126 91 R CA 0.735 56.789 56.100 -0.077 0.000 0.963 91 R CB -0.142 30.090 30.300 -0.114 0.000 0.858 91 R HN 0.105 nan 8.270 nan 0.000 0.435 92 I N 1.034 121.578 120.570 -0.044 0.000 2.163 92 I HA -0.291 3.869 4.170 -0.016 0.000 0.243 92 I C 2.540 178.713 176.117 0.094 0.000 1.085 92 I CA 1.681 63.013 61.300 0.052 0.000 1.347 92 I CB -1.044 36.989 38.000 0.056 0.000 1.044 92 I HN 0.180 nan 8.210 nan 0.000 0.408 93 S N 0.338 116.022 115.700 -0.027 0.000 2.387 93 S HA -0.238 4.223 4.470 -0.016 0.000 0.230 93 S C 1.689 176.316 174.600 0.044 0.000 1.035 93 S CA 1.698 59.883 58.200 -0.024 0.000 1.014 93 S CB -0.642 62.521 63.200 -0.062 0.000 0.836 93 S HN 0.444 nan 8.310 nan 0.000 0.466 94 D N 1.216 121.628 120.400 0.020 0.000 2.183 94 D HA 0.030 4.660 4.640 -0.016 0.000 0.203 94 D C 2.112 178.420 176.300 0.014 0.000 0.969 94 D CA 0.862 54.870 54.000 0.014 0.000 0.842 94 D CB -0.496 40.301 40.800 -0.005 0.000 0.957 94 D HN 0.390 nan 8.370 nan 0.000 0.484 95 V N 0.703 120.623 119.914 0.010 0.000 2.343 95 V HA -0.190 3.921 4.120 -0.016 0.000 0.247 95 V C 1.027 177.051 176.094 -0.117 0.000 1.051 95 V CA 1.416 63.678 62.300 -0.063 0.000 1.036 95 V CB -0.543 31.218 31.823 -0.102 0.000 0.654 95 V HN 0.225 nan 8.190 nan 0.000 0.451 99 I N 1.485 122.046 120.570 -0.014 0.000 2.277 99 I HA -0.129 4.031 4.170 -0.016 0.000 0.243 99 I C 2.270 178.392 176.117 0.010 0.000 1.094 99 I CA 0.896 62.185 61.300 -0.017 0.000 1.393 99 I CB -0.249 37.729 38.000 -0.036 0.000 1.078 99 I HN 0.194 nan 8.210 nan 0.000 0.417 100 K N 1.252 121.673 120.400 0.035 0.000 2.052 100 K HA -0.299 4.011 4.320 -0.016 0.000 0.215 100 K C 1.652 178.261 176.600 0.015 0.000 1.053 100 K CA 2.494 58.799 56.287 0.030 0.000 0.934 100 K CB -0.249 32.276 32.500 0.041 0.000 0.717 100 K HN 0.226 nan 8.250 nan 0.000 0.450 101 D N 0.264 120.672 120.400 0.013 0.000 2.097 101 D HA -0.112 4.518 4.640 -0.016 0.000 0.197 101 D C 1.807 178.110 176.300 0.004 0.000 0.984 101 D CA 0.956 54.961 54.000 0.009 0.000 0.826 101 D CB -0.483 40.322 40.800 0.008 0.000 0.973 101 D HN 0.266 nan 8.370 nan 0.000 0.460 102 N N 0.520 119.219 118.700 -0.001 0.000 2.104 102 N HA -0.099 4.632 4.740 -0.016 0.000 0.190 102 N C 2.104 177.610 175.510 -0.006 0.000 1.024 102 N CA 0.417 53.465 53.050 -0.004 0.000 0.853 102 N CB -0.532 37.949 38.487 -0.010 0.000 1.008 102 N HN 0.234 nan 8.380 nan 0.000 0.424 103 L N 0.059 121.276 121.223 -0.009 0.000 1.989 103 L HA -0.244 4.087 4.340 -0.016 0.000 0.211 103 L C 2.399 179.262 176.870 -0.012 0.000 1.071 103 L CA 1.216 56.046 54.840 -0.016 0.000 0.749 103 L CB -0.510 41.540 42.059 -0.015 0.000 0.890 103 L HN 0.249 nan 8.230 nan 0.000 0.431 104 C N -0.120 119.178 119.300 -0.003 0.000 2.541 104 C HA -0.118 4.333 4.460 -0.016 0.000 0.282 104 C C 2.283 177.276 174.990 0.006 0.000 1.263 104 C CA 0.942 59.961 59.018 0.001 0.000 1.709 104 C CB -1.247 26.496 27.740 0.005 0.000 2.097 104 C HN 0.557 nan 8.230 nan 0.000 0.480 105 N N 0.312 119.017 118.700 0.009 0.000 2.521 105 N HA -0.064 4.666 4.740 -0.016 0.000 0.188 105 N C 0.895 176.415 175.510 0.017 0.000 1.146 105 N CA 0.462 53.521 53.050 0.014 0.000 0.893 105 N CB 0.083 38.578 38.487 0.013 0.000 0.975 105 N HN 0.600 nan 8.380 nan 0.000 0.451 106 D N -0.980 119.428 120.400 0.013 0.000 3.118 106 D HA 0.085 4.715 4.640 -0.016 0.000 0.222 106 D C 1.675 177.984 176.300 0.015 0.000 1.470 106 D CA 0.174 54.184 54.000 0.016 0.000 1.347 106 D CB -0.142 40.664 40.800 0.010 0.000 1.221 106 D HN -0.134 nan 8.370 nan 0.000 0.326 107 V N 1.902 121.814 119.914 -0.004 0.000 2.295 107 V HA -0.172 3.938 4.120 -0.016 0.000 0.246 107 V C 2.146 178.231 176.094 -0.015 0.000 1.049 107 V CA 1.755 64.040 62.300 -0.024 0.000 1.024 107 V CB -0.625 31.166 31.823 -0.052 0.000 0.648 107 V HN 0.203 nan 8.190 nan 0.000 0.447 108 N N 0.518 119.211 118.700 -0.010 0.000 2.244 108 N HA -0.113 4.617 4.740 -0.016 0.000 0.183 108 N C 2.020 177.550 175.510 0.033 0.000 1.016 108 N CA 1.634 54.682 53.050 -0.003 0.000 0.866 108 N CB -0.298 38.184 38.487 -0.009 0.000 0.980 108 N HN 0.642 nan 8.380 nan 0.000 0.430 109 S N 0.168 115.893 115.700 0.042 0.000 2.461 109 S HA -0.119 4.341 4.470 -0.016 0.000 0.228 109 S C 1.690 176.351 174.600 0.102 0.000 1.005 109 S CA 0.471 58.709 58.200 0.063 0.000 0.942 109 S CB -0.270 62.961 63.200 0.052 0.000 0.776 109 S HN 0.559 nan 8.310 nan 0.000 0.514 110 Q N 0.786 120.656 119.800 0.116 0.000 2.331 110 Q HA 0.164 4.494 4.340 -0.016 0.000 0.203 110 Q C 1.951 178.148 176.000 0.329 0.000 0.944 110 Q CA 0.556 56.475 55.803 0.195 0.000 0.892 110 Q CB -0.537 28.306 28.738 0.174 0.000 0.983 110 Q HN 0.557 nan 8.270 nan 0.000 0.482 111 I N 1.300 122.026 120.570 0.260 0.000 2.133 111 I HA -0.235 3.925 4.170 -0.016 0.000 0.238 111 I C 2.487 178.769 176.117 0.275 0.000 1.074 111 I CA 1.377 62.874 61.300 0.330 0.000 1.342 111 I CB -0.236 37.837 38.000 0.123 0.000 1.053 111 I HN 0.151 nan 8.210 nan 0.000 0.404 112 K N 0.673 121.169 120.400 0.161 0.000 2.077 112 K HA -0.253 4.058 4.320 -0.016 0.000 0.213 112 K C 2.039 178.723 176.600 0.140 0.000 1.051 112 K CA 2.426 58.787 56.287 0.122 0.000 0.929 112 K CB -0.430 32.118 32.500 0.080 0.000 0.715 112 K HN 0.204 nan 8.250 nan 0.000 0.451 113 T N -0.702 113.943 114.554 0.152 0.000 2.674 113 T HA -0.168 4.172 4.350 -0.016 0.000 0.265 113 T C 1.204 175.975 174.700 0.118 0.000 1.039 113 T CA 1.546 63.720 62.100 0.124 0.000 1.150 113 T CB -0.452 68.493 68.868 0.128 0.000 0.864 113 T HN 0.543 nan 8.240 nan 0.000 0.427 114 W N 1.729 122.995 121.300 -0.058 0.000 2.358 114 W HA -0.167 4.500 4.660 0.012 0.000 0.303 114 W C 2.592 179.046 176.519 -0.107 0.000 1.208 114 W CA 1.495 58.687 57.345 -0.255 0.000 1.274 114 W CB -0.305 28.635 29.460 -0.867 0.000 1.138 114 W HN 0.302 nan 8.180 nan 0.000 0.515 115 Q N 0.753 120.755 119.800 0.337 0.000 2.112 115 Q HA -0.319 4.011 4.340 -0.016 0.000 0.206 115 Q C 2.297 178.397 176.000 0.168 0.000 0.987 115 Q CA 2.356 58.360 55.803 0.334 0.000 0.858 115 Q CB -0.481 28.395 28.738 0.230 0.000 0.905 115 Q HN 0.295 nan 8.270 nan 0.000 0.420 116 K N -0.227 120.211 120.400 0.063 0.000 2.418 116 K HA -0.080 4.230 4.320 -0.016 0.000 0.195 116 K C 1.077 177.573 176.600 -0.174 0.000 1.035 116 K CA 0.822 57.107 56.287 -0.004 0.000 1.003 116 K CB 0.252 32.776 32.500 0.040 0.000 0.793 116 K HN 0.294 nan 8.250 nan 0.000 0.494 117 E N -0.068 119.989 120.200 -0.239 0.000 2.385 117 E HA -0.021 4.319 4.350 -0.016 0.000 0.194 117 E C 0.525 176.872 176.600 -0.420 0.000 1.013 117 E CA 0.544 56.773 56.400 -0.286 0.000 0.866 117 E CB 0.280 29.834 29.700 -0.243 0.000 0.832 117 E HN 0.365 nan 8.360 nan 0.000 0.500 118 N N -1.119 117.207 118.700 -0.623 0.000 2.181 118 N HA 0.088 4.818 4.740 -0.016 0.000 0.207 118 N C -0.938 174.165 175.510 -0.679 0.000 1.182 118 N CA 0.062 52.692 53.050 -0.699 0.000 0.893 118 N CB 0.684 38.381 38.487 -1.316 0.000 1.032 118 N HN -0.009 nan 8.380 nan 0.000 0.513 119 Y N -0.334 119.749 120.300 -0.360 0.000 2.485 119 Y HA 0.530 5.065 4.550 -0.026 0.000 0.345 119 Y C -0.406 175.111 175.900 -0.638 0.000 0.998 119 Y CA -0.899 57.039 58.100 -0.269 0.000 1.059 119 Y CB 1.330 39.791 38.460 0.002 0.000 1.234 119 Y HN 0.000 nan 8.280 nan 0.000 0.461 120 H N -0.570 118.492 119.070 -0.013 0.000 2.961 120 H HA 0.530 5.077 4.556 -0.015 0.000 0.371 120 H C -1.515 173.725 175.328 -0.147 0.000 1.190 120 H CA -1.141 54.901 56.048 -0.009 0.000 1.138 120 H CB 1.319 31.064 29.762 -0.027 0.000 1.816 120 H HN 0.582 nan 8.280 nan 0.000 0.551 121 H N -0.201 118.918 119.070 0.081 0.000 2.495 121 H HA 0.465 5.012 4.556 -0.016 0.000 0.348 121 H C -0.442 174.897 175.328 0.019 0.000 1.113 121 H CA -0.868 55.187 56.048 0.011 0.000 1.195 121 H CB 1.399 31.146 29.762 -0.025 0.000 1.521 121 H HN 0.671 nan 8.280 nan 0.000 0.509 122 T N 2.572 117.186 114.554 0.101 0.000 2.744 122 T HA 0.489 4.829 4.350 -0.016 0.000 0.291 122 T C 0.163 174.909 174.700 0.077 0.000 0.957 122 T CA -0.961 61.179 62.100 0.068 0.000 1.002 122 T CB 0.061 68.947 68.868 0.030 0.000 0.919 122 T HN 0.564 nan 8.240 nan 0.000 0.468 126 I N 2.125 122.598 120.570 -0.161 0.000 2.452 126 I HA 0.025 4.186 4.170 -0.016 0.000 0.287 126 I C 1.557 177.586 176.117 -0.147 0.000 1.079 126 I CA 0.037 61.128 61.300 -0.348 0.000 1.387 126 I CB 0.747 38.545 38.000 -0.337 0.000 1.404 126 I HN 0.581 nan 8.210 nan 0.000 0.522 127 K N 4.927 125.254 120.400 -0.122 0.000 2.057 127 K HA -0.194 4.117 4.320 -0.016 0.000 0.207 127 K C 1.502 178.054 176.600 -0.080 0.000 1.049 127 K CA 1.784 58.031 56.287 -0.065 0.000 0.931 127 K CB 0.149 32.622 32.500 -0.044 0.000 0.714 127 K HN 0.511 nan 8.250 nan 0.000 0.440 128 E N -0.149 119.995 120.200 -0.094 0.000 2.204 128 E HA -0.100 4.240 4.350 -0.016 0.000 0.194 128 E C 1.882 178.418 176.600 -0.105 0.000 0.989 128 E CA 0.835 57.126 56.400 -0.181 0.000 0.824 128 E CB -0.024 29.460 29.700 -0.360 0.000 0.756 128 E HN 0.244 nan 8.360 nan 0.000 0.477 129 R N 0.723 121.210 120.500 -0.021 0.000 2.075 129 R HA -0.016 4.315 4.340 -0.016 0.000 0.226 129 R C 1.760 178.083 176.300 0.038 0.000 1.114 129 R CA 0.950 57.072 56.100 0.038 0.000 0.972 129 R CB 0.128 30.468 30.300 0.067 0.000 0.869 129 R HN 0.013 nan 8.270 nan 0.000 0.437 130 K N 0.480 120.887 120.400 0.011 0.000 2.026 130 K HA -0.139 4.171 4.320 -0.016 0.000 0.208 130 K C 1.615 178.216 176.600 0.002 0.000 1.048 130 K CA 1.694 57.993 56.287 0.020 0.000 0.929 130 K CB -0.161 32.343 32.500 0.007 0.000 0.713 130 K HN 0.197 nan 8.250 nan 0.000 0.439 131 D N 1.130 121.506 120.400 -0.040 0.000 2.106 131 D HA -0.180 4.450 4.640 -0.016 0.000 0.191 131 D C 1.958 178.215 176.300 -0.072 0.000 0.997 131 D CA 1.236 55.195 54.000 -0.069 0.000 0.834 131 D CB -0.306 40.426 40.800 -0.114 0.000 0.956 131 D HN 0.116 nan 8.370 nan 0.000 0.448 132 L N 0.331 121.512 121.223 -0.071 0.000 2.217 132 L HA -0.053 4.278 4.340 -0.016 0.000 0.211 132 L C 2.277 179.155 176.870 0.014 0.000 1.107 132 L CA 0.688 55.470 54.840 -0.096 0.000 0.783 132 L CB -0.173 41.831 42.059 -0.092 0.000 0.919 132 L HN -0.024 nan 8.230 nan 0.000 0.442 133 E N -0.023 120.249 120.200 0.120 0.000 2.150 133 E HA -0.212 4.128 4.350 -0.016 0.000 0.193 133 E C 1.557 178.221 176.600 0.107 0.000 0.985 133 E CA 1.053 57.588 56.400 0.226 0.000 0.814 133 E CB 0.162 30.006 29.700 0.240 0.000 0.752 133 E HN 0.411 nan 8.360 nan 0.000 0.466 134 D N 0.270 120.693 120.400 0.038 0.000 2.097 134 D HA -0.121 4.509 4.640 -0.016 0.000 0.197 134 D C 1.989 178.269 176.300 -0.033 0.000 0.984 134 D CA 0.772 54.778 54.000 0.010 0.000 0.826 134 D CB -0.152 40.645 40.800 -0.005 0.000 0.973 134 D HN 0.169 nan 8.370 nan 0.000 0.460 135 L N -0.206 120.959 121.223 -0.097 0.000 2.083 135 L HA -0.162 4.168 4.340 -0.016 0.000 0.209 135 L C 2.362 179.122 176.870 -0.184 0.000 1.083 135 L CA 0.577 55.326 54.840 -0.153 0.000 0.752 135 L CB -0.307 41.613 42.059 -0.230 0.000 0.899 135 L HN -0.035 nan 8.230 nan 0.000 0.433 136 F N 0.692 120.482 119.950 -0.266 0.000 2.069 136 F HA -0.264 4.251 4.527 -0.020 0.000 0.298 136 F C 2.655 178.214 175.800 -0.400 0.000 1.113 136 F CA 1.666 59.366 58.000 -0.500 0.000 1.214 136 F CB -0.464 37.806 39.000 -1.217 0.000 0.978 136 F HN -0.073 nan 8.300 nan 0.000 0.474 137 K N 0.244 120.584 120.400 -0.099 0.000 2.057 137 K HA -0.182 4.128 4.320 -0.016 0.000 0.207 137 K C 2.155 178.806 176.600 0.085 0.000 1.049 137 K CA 1.344 57.661 56.287 0.050 0.000 0.931 137 K CB -0.048 32.514 32.500 0.104 0.000 0.714 137 K HN 0.054 nan 8.250 nan 0.000 0.440 138 K N -0.123 120.308 120.400 0.052 0.000 1.969 138 K HA -0.179 4.131 4.320 -0.016 0.000 0.216 138 K C 2.174 178.840 176.600 0.110 0.000 1.048 138 K CA 1.550 57.876 56.287 0.064 0.000 0.948 138 K CB -0.386 32.132 32.500 0.030 0.000 0.726 138 K HN 0.218 nan 8.250 nan 0.000 0.442 139 A N 1.280 124.166 122.820 0.109 0.000 1.917 139 A HA -0.273 4.037 4.320 -0.016 0.000 0.219 139 A C 2.079 179.848 177.584 0.308 0.000 1.182 139 A CA 1.845 54.000 52.037 0.197 0.000 0.633 139 A CB -0.614 18.480 19.000 0.157 0.000 0.819 139 A HN 0.467 nan 8.150 nan 0.000 0.448 140 Q N -0.720 119.242 119.800 0.271 0.000 2.230 140 Q HA -0.157 4.173 4.340 -0.016 0.000 0.202 140 Q C 2.059 178.220 176.000 0.269 0.000 0.963 140 Q CA 1.543 57.547 55.803 0.335 0.000 0.866 140 Q CB -0.084 28.840 28.738 0.311 0.000 0.931 140 Q HN 0.716 nan 8.270 nan 0.000 0.452 141 K N 0.123 120.644 120.400 0.202 0.000 1.991 141 K HA -0.140 4.171 4.320 -0.016 0.000 0.212 141 K C -0.947 175.711 176.600 0.096 0.000 1.049 141 K CA 1.637 58.007 56.287 0.139 0.000 0.932 141 K CB -0.592 31.966 32.500 0.097 0.000 0.717 141 K HN 0.146 nan 8.250 nan 0.000 0.441 142 P HA -0.226 nan 4.420 nan 0.000 0.216 142 P C 0.757 177.977 177.300 -0.132 0.000 1.167 142 P CA 1.487 64.547 63.100 -0.067 0.000 0.914 142 P CB -0.279 31.374 31.700 -0.077 0.000 0.793 143 W N 0.421 121.614 121.300 -0.177 0.000 2.350 143 W HA -0.133 4.519 4.660 -0.014 0.000 0.289 143 W C 2.328 178.717 176.519 -0.216 0.000 1.215 143 W CA 2.274 59.482 57.345 -0.227 0.000 1.236 143 W CB -0.770 28.413 29.460 -0.461 0.000 1.130 143 W HN -0.095 nan 8.180 nan 0.000 0.541 144 A N -0.163 122.684 122.820 0.045 0.000 2.014 144 A HA -0.128 4.182 4.320 -0.016 0.000 0.218 144 A C 1.995 179.481 177.584 -0.162 0.000 1.163 144 A CA 1.538 53.559 52.037 -0.026 0.000 0.652 144 A CB -0.579 18.494 19.000 0.121 0.000 0.808 144 A HN 0.336 nan 8.150 nan 0.000 0.449 145 K N -0.251 120.055 120.400 -0.156 0.000 2.044 145 K HA 0.079 4.390 4.320 -0.016 0.000 0.204 145 K C 1.793 178.261 176.600 -0.220 0.000 1.049 145 K CA 0.905 57.102 56.287 -0.151 0.000 0.945 145 K CB -0.262 32.161 32.500 -0.129 0.000 0.724 145 K HN 0.494 nan 8.250 nan 0.000 0.440 146 L N 1.121 122.156 121.223 -0.313 0.000 2.127 146 L HA -0.195 4.135 4.340 -0.016 0.000 0.211 146 L C 2.443 179.077 176.870 -0.394 0.000 1.089 146 L CA 0.714 55.345 54.840 -0.348 0.000 0.757 146 L CB -0.404 41.414 42.059 -0.401 0.000 0.899 146 L HN 0.216 nan 8.230 nan 0.000 0.434 147 L N -0.276 120.636 121.223 -0.518 0.000 2.240 147 L HA -0.005 4.325 4.340 -0.016 0.000 0.211 147 L C 2.630 179.343 176.870 -0.263 0.000 1.106 147 L CA 1.160 55.697 54.840 -0.504 0.000 0.793 147 L CB -0.234 41.405 42.059 -0.701 0.000 0.927 147 L HN 0.120 nan 8.230 nan 0.000 0.446 148 A N -0.067 122.630 122.820 -0.205 0.000 1.873 148 A HA -0.179 4.131 4.320 -0.016 0.000 0.215 148 A C 2.224 179.753 177.584 -0.093 0.000 1.186 148 A CA 1.680 53.648 52.037 -0.114 0.000 0.616 148 A CB -0.394 18.553 19.000 -0.088 0.000 0.823 148 A HN 0.424 nan 8.150 nan 0.000 0.442 149 K N -0.296 120.037 120.400 -0.113 0.000 1.988 149 K HA -0.169 4.141 4.320 -0.016 0.000 0.221 149 K C 1.862 178.419 176.600 -0.071 0.000 1.053 149 K CA 1.750 57.984 56.287 -0.089 0.000 0.959 149 K CB -1.015 31.420 32.500 -0.108 0.000 0.728 149 K HN 0.243 nan 8.250 nan 0.000 0.447 150 V N 2.309 122.155 119.914 -0.113 0.000 2.311 150 V HA -0.285 3.826 4.120 -0.016 0.000 0.256 150 V C 2.411 178.518 176.094 0.021 0.000 1.077 150 V CA 1.966 64.223 62.300 -0.071 0.000 1.067 150 V CB -0.527 31.210 31.823 -0.144 0.000 0.659 150 V HN 0.341 nan 8.190 nan 0.000 0.451 151 E N 0.077 120.269 120.200 -0.014 0.000 2.072 151 E HA -0.191 4.149 4.350 -0.016 0.000 0.191 151 E C 2.239 178.860 176.600 0.035 0.000 0.985 151 E CA 1.418 57.831 56.400 0.022 0.000 0.801 151 E CB -0.389 29.308 29.700 -0.005 0.000 0.750 151 E HN 0.748 nan 8.360 nan 0.000 0.452 152 K N 1.240 121.649 120.400 0.015 0.000 1.969 152 K HA -0.092 4.219 4.320 -0.016 0.000 0.216 152 K C 2.098 178.718 176.600 0.033 0.000 1.048 152 K CA 1.700 57.996 56.287 0.015 0.000 0.948 152 K CB -0.577 31.923 32.500 -0.001 0.000 0.726 152 K HN -0.023 nan 8.250 nan 0.000 0.442 153 A N 1.937 124.787 122.820 0.051 0.000 2.084 153 A HA -0.224 4.086 4.320 -0.016 0.000 0.221 153 A C 2.163 179.795 177.584 0.080 0.000 1.161 153 A CA 2.244 54.333 52.037 0.087 0.000 0.653 153 A CB -0.624 18.447 19.000 0.118 0.000 0.802 153 A HN 0.710 nan 8.150 nan 0.000 0.457 154 K N -0.243 120.216 120.400 0.099 0.000 2.062 154 K HA 0.094 4.404 4.320 -0.016 0.000 0.205 154 K C 1.994 178.510 176.600 -0.139 0.000 1.051 154 K CA 1.393 57.590 56.287 -0.150 0.000 0.941 154 K CB -0.412 32.164 32.500 0.127 0.000 0.719 154 K HN 0.239 nan 8.250 nan 0.000 0.440 155 A N 1.381 124.204 122.820 0.005 0.000 1.897 155 A HA -0.126 4.184 4.320 -0.016 0.000 0.215 155 A C 1.627 179.217 177.584 0.011 0.000 1.181 155 A CA 1.667 53.728 52.037 0.040 0.000 0.620 155 A CB -0.680 18.345 19.000 0.040 0.000 0.821 155 A HN 0.446 nan 8.150 nan 0.000 0.443 156 D N -1.092 119.308 120.400 0.000 0.000 2.127 156 D HA -0.235 4.396 4.640 -0.016 0.000 0.190 156 D C 1.700 177.989 176.300 -0.018 0.000 1.000 156 D CA 2.026 56.024 54.000 -0.003 0.000 0.839 156 D CB -0.687 40.121 40.800 0.014 0.000 0.955 156 D HN 0.610 nan 8.370 nan 0.000 0.446 157 Y N 0.905 121.087 120.300 -0.196 0.000 2.181 157 Y HA -0.238 4.302 4.550 -0.016 0.000 0.288 157 Y C 2.291 178.070 175.900 -0.202 0.000 1.146 157 Y CA 1.671 59.613 58.100 -0.263 0.000 1.164 157 Y CB -0.323 37.838 38.460 -0.499 0.000 0.982 157 Y HN 0.123 nan 8.280 nan 0.000 0.515 158 H N -1.192 117.741 119.070 -0.228 0.000 2.521 158 H HA -0.009 4.538 4.556 -0.016 0.000 0.286 158 H C 2.010 177.203 175.328 -0.225 0.000 1.034 158 H CA 1.172 57.056 56.048 -0.272 0.000 1.278 158 H CB -0.091 29.595 29.762 -0.126 0.000 1.386 158 H HN 0.372 nan 8.280 nan 0.000 0.567 159 S N -0.697 114.964 115.700 -0.064 0.000 2.578 159 S HA 0.322 4.782 4.470 -0.016 0.000 0.231 159 S C 1.746 176.288 174.600 -0.097 0.000 0.994 159 S CA 0.230 58.387 58.200 -0.071 0.000 0.956 159 S CB 0.153 63.331 63.200 -0.037 0.000 0.870 159 S HN 0.319 nan 8.310 nan 0.000 0.494 160 A N -0.070 122.661 122.820 -0.147 0.000 2.147 160 A HA 0.209 4.520 4.320 -0.016 0.000 0.211 160 A C 2.093 179.556 177.584 -0.202 0.000 1.160 160 A CA 0.489 52.439 52.037 -0.146 0.000 0.781 160 A CB -1.062 17.868 19.000 -0.117 0.000 0.842 160 A HN 0.655 nan 8.150 nan 0.000 0.475 161 C N -0.520 118.604 119.300 -0.294 0.000 2.462 161 C HA -0.044 4.406 4.460 -0.016 0.000 0.278 161 C C 2.657 177.561 174.990 -0.142 0.000 1.253 161 C CA 1.506 60.373 59.018 -0.250 0.000 1.713 161 C CB -0.689 26.895 27.740 -0.260 0.000 2.049 161 C HN 0.695 nan 8.230 nan 0.000 0.477 162 K N 0.311 120.640 120.400 -0.118 0.000 2.103 162 K HA -0.120 4.191 4.320 -0.016 0.000 0.204 162 K C 1.637 178.196 176.600 -0.069 0.000 1.052 162 K CA 1.786 58.023 56.287 -0.082 0.000 0.945 162 K CB -0.194 32.265 32.500 -0.069 0.000 0.722 162 K HN 0.650 nan 8.250 nan 0.000 0.443 163 T N -2.024 112.487 114.554 -0.071 0.000 3.272 163 T HA 0.111 4.451 4.350 -0.016 0.000 0.250 163 T C 0.882 175.546 174.700 -0.060 0.000 1.082 163 T CA 0.023 62.088 62.100 -0.058 0.000 0.968 163 T CB 0.358 69.196 68.868 -0.050 0.000 1.015 163 T HN 0.212 nan 8.240 nan 0.000 0.563 164 E N -0.358 119.801 120.200 -0.068 0.000 2.715 164 E HA 0.180 4.520 4.350 -0.016 0.000 0.224 164 E C 1.400 177.966 176.600 -0.056 0.000 0.962 164 E CA -0.322 56.040 56.400 -0.062 0.000 1.145 164 E CB 0.348 30.009 29.700 -0.065 0.000 1.083 164 E HN 0.062 nan 8.360 nan 0.000 0.506 165 R N 0.011 120.477 120.500 -0.056 0.000 2.128 165 R HA 0.073 4.404 4.340 -0.016 0.000 0.211 165 R C 2.071 178.348 176.300 -0.038 0.000 1.067 165 R CA 1.202 57.274 56.100 -0.046 0.000 1.010 165 R CB -0.115 30.155 30.300 -0.050 0.000 0.922 165 R HN 0.083 nan 8.270 nan 0.000 0.457 166 S N -0.516 115.161 115.700 -0.038 0.000 2.575 166 S HA 0.205 4.666 4.470 -0.016 0.000 0.215 166 S C 1.452 176.033 174.600 -0.031 0.000 0.966 166 S CA 0.337 58.518 58.200 -0.031 0.000 0.911 166 S CB 0.546 63.729 63.200 -0.029 0.000 0.780 166 S HN 0.183 nan 8.310 nan 0.000 0.514 167 A N 0.569 123.365 122.820 -0.039 0.000 2.275 167 A HA 0.505 4.815 4.320 -0.016 0.000 0.212 167 A C 0.828 178.385 177.584 -0.044 0.000 1.201 167 A CA 0.081 52.090 52.037 -0.046 0.000 0.843 167 A CB 0.050 19.015 19.000 -0.058 0.000 0.873 167 A HN 0.420 nan 8.150 nan 0.000 0.492 190 D N 0.593 121.007 120.400 0.023 0.000 2.289 190 D HA 0.038 4.668 4.640 -0.016 0.000 0.207 190 D C 1.615 177.889 176.300 -0.044 0.000 0.966 190 D CA 0.499 54.497 54.000 -0.004 0.000 0.868 190 D CB 0.200 41.007 40.800 0.011 0.000 0.943 190 D HN 0.164 nan 8.370 nan 0.000 0.514 191 R N 0.470 120.932 120.500 -0.065 0.000 2.702 191 R HA 0.189 4.520 4.340 -0.016 0.000 0.314 191 R C 0.187 176.422 176.300 -0.109 0.000 1.152 191 R CA 0.036 56.094 56.100 -0.069 0.000 1.097 191 R CB 0.254 30.526 30.300 -0.047 0.000 1.343 191 R HN -0.007 nan 8.270 nan 0.000 0.575 192 V N -0.186 119.625 119.914 -0.171 0.000 3.219 192 V HA -0.065 4.045 4.120 -0.016 0.000 0.240 192 V C 1.418 177.424 176.094 -0.147 0.000 1.222 192 V CA 0.489 62.657 62.300 -0.220 0.000 1.181 192 V CB 1.046 32.577 31.823 -0.486 0.000 0.941 192 V HN 0.345 nan 8.190 nan 0.000 0.471 193 Q N 1.609 121.339 119.800 -0.118 0.000 2.378 193 Q HA 0.061 4.392 4.340 -0.016 0.000 0.229 193 Q C 1.644 177.622 176.000 -0.037 0.000 0.882 193 Q CA 0.706 56.473 55.803 -0.061 0.000 0.936 193 Q CB -0.569 28.147 28.738 -0.036 0.000 1.092 193 Q HN 0.672 nan 8.270 nan 0.000 0.535 194 K N 0.865 121.242 120.400 -0.038 0.000 2.432 194 K HA 0.041 4.352 4.320 -0.016 0.000 0.196 194 K C 1.161 177.745 176.600 -0.026 0.000 1.038 194 K CA 1.424 57.696 56.287 -0.025 0.000 0.986 194 K CB -0.081 32.406 32.500 -0.021 0.000 0.782 194 K HN 0.220 nan 8.250 nan 0.000 0.485 195 T N -2.404 112.128 114.554 -0.037 0.000 3.069 195 T HA 0.269 4.609 4.350 -0.016 0.000 0.252 195 T C 1.234 175.915 174.700 -0.032 0.000 1.053 195 T CA -0.397 61.681 62.100 -0.036 0.000 0.964 195 T CB 0.185 69.026 68.868 -0.046 0.000 1.005 195 T HN 0.169 nan 8.240 nan 0.000 0.532 196 K N 0.505 120.889 120.400 -0.027 0.000 2.352 196 K HA 0.158 4.469 4.320 -0.016 0.000 0.194 196 K C 1.262 177.861 176.600 -0.002 0.000 1.038 196 K CA 0.376 56.654 56.287 -0.014 0.000 1.023 196 K CB 0.197 32.687 32.500 -0.016 0.000 0.840 196 K HN 0.142 nan 8.250 nan 0.000 0.519 197 D N 1.062 121.458 120.400 -0.005 0.000 2.194 197 D HA -0.129 4.502 4.640 -0.016 0.000 0.204 197 D C 1.908 178.211 176.300 0.006 0.000 0.964 197 D CA 0.965 54.965 54.000 0.001 0.000 0.846 197 D CB 0.351 41.149 40.800 -0.003 0.000 0.962 197 D HN 0.002 nan 8.370 nan 0.000 0.490 198 Q N -0.230 119.570 119.800 -0.000 0.000 2.137 198 Q HA 0.004 4.335 4.340 -0.016 0.000 0.198 198 Q C 1.670 177.682 176.000 0.020 0.000 0.960 198 Q CA 0.970 56.775 55.803 0.002 0.000 0.847 198 Q CB -0.084 28.645 28.738 -0.014 0.000 0.915 198 Q HN 0.114 nan 8.270 nan 0.000 0.448 199 V N 1.073 120.999 119.914 0.020 0.000 3.217 199 V HA -0.116 3.995 4.120 -0.016 0.000 0.264 199 V C 1.970 178.118 176.094 0.090 0.000 1.135 199 V CA 1.394 63.731 62.300 0.062 0.000 1.142 199 V CB -0.245 31.596 31.823 0.030 0.000 0.754 199 V HN 0.381 nan 8.190 nan 0.000 0.484 200 Q N 0.937 120.768 119.800 0.051 0.000 2.123 200 Q HA -0.101 4.229 4.340 -0.016 0.000 0.196 200 Q C 2.038 178.062 176.000 0.040 0.000 0.958 200 Q CA 1.634 57.462 55.803 0.042 0.000 0.841 200 Q CB -0.156 28.597 28.738 0.024 0.000 0.915 200 Q HN 0.342 nan 8.270 nan 0.000 0.455 201 K N -1.037 119.385 120.400 0.037 0.000 2.365 201 K HA 0.149 4.459 4.320 -0.016 0.000 0.197 201 K C 1.755 178.381 176.600 0.043 0.000 1.042 201 K CA 0.470 56.775 56.287 0.030 0.000 0.987 201 K CB -0.467 32.044 32.500 0.018 0.000 0.779 201 K HN 0.259 nan 8.250 nan 0.000 0.484 202 C N -0.476 118.868 119.300 0.074 0.000 2.739 202 C HA 0.104 4.554 4.460 -0.016 0.000 0.285 202 C C 2.375 177.420 174.990 0.090 0.000 1.301 202 C CA 0.133 59.217 59.018 0.110 0.000 1.700 202 C CB -0.416 27.434 27.740 0.183 0.000 2.147 202 C HN 0.470 nan 8.230 nan 0.000 0.510 203 R N 0.823 121.387 120.500 0.106 0.000 2.226 203 R HA -0.188 4.143 4.340 -0.016 0.000 0.246 203 R C 1.904 178.188 176.300 -0.027 0.000 1.161 203 R CA 1.910 57.950 56.100 -0.100 0.000 0.997 203 R CB -0.432 29.854 30.300 -0.023 0.000 0.870 203 R HN 0.653 nan 8.270 nan 0.000 0.465 204 E N 0.500 120.708 120.200 0.012 0.000 2.028 204 E HA -0.148 4.192 4.350 -0.016 0.000 0.190 204 E C 1.779 178.379 176.600 -0.001 0.000 0.984 204 E CA 1.531 57.931 56.400 0.001 0.000 0.800 204 E CB -0.007 29.697 29.700 0.007 0.000 0.758 204 E HN 0.023 nan 8.360 nan 0.000 0.448 205 K N -0.745 119.667 120.400 0.019 0.000 1.984 205 K HA -0.123 4.187 4.320 -0.016 0.000 0.209 205 K C 2.072 178.686 176.600 0.024 0.000 1.046 205 K CA 1.380 57.677 56.287 0.016 0.000 0.934 205 K CB -0.839 31.676 32.500 0.025 0.000 0.717 205 K HN 0.176 nan 8.250 nan 0.000 0.438 206 Y N 2.009 122.242 120.300 -0.112 0.000 2.133 206 Y HA -0.298 4.242 4.550 -0.016 0.000 0.279 206 Y C 1.039 176.848 175.900 -0.151 0.000 1.209 206 Y CA 2.067 60.073 58.100 -0.158 0.000 1.152 206 Y CB -0.122 38.173 38.460 -0.275 0.000 0.961 206 Y HN 0.235 nan 8.280 nan 0.000 0.512 207 E N -0.657 119.462 120.200 -0.135 0.000 2.416 207 E HA -0.078 4.263 4.350 -0.016 0.000 0.189 207 E C 1.448 177.958 176.600 -0.149 0.000 1.091 207 E CA 0.227 56.506 56.400 -0.202 0.000 0.889 207 E CB 0.109 29.737 29.700 -0.119 0.000 1.015 207 E HN 0.618 nan 8.360 nan 0.000 0.479 208 Q N -1.112 118.610 119.800 -0.130 0.000 2.279 208 Q HA 0.167 4.497 4.340 -0.016 0.000 0.261 208 Q C 1.771 177.709 176.000 -0.103 0.000 0.796 208 Q CA 0.459 56.205 55.803 -0.094 0.000 0.971 208 Q CB 0.334 29.037 28.738 -0.060 0.000 1.179 208 Q HN 0.223 nan 8.270 nan 0.000 0.505 209 A N 1.247 123.993 122.820 -0.123 0.000 1.855 209 A HA -0.129 4.181 4.320 -0.016 0.000 0.215 209 A C 1.863 179.344 177.584 -0.172 0.000 1.191 209 A CA 1.068 53.024 52.037 -0.135 0.000 0.613 209 A CB -0.684 18.243 19.000 -0.122 0.000 0.829 209 A HN 0.413 nan 8.150 nan 0.000 0.442 210 I N -0.077 120.350 120.570 -0.239 0.000 2.087 210 I HA -0.387 3.773 4.170 -0.016 0.000 0.240 210 I C 2.972 179.000 176.117 -0.148 0.000 1.054 210 I CA 1.560 62.716 61.300 -0.239 0.000 1.311 210 I CB -0.540 37.251 38.000 -0.349 0.000 1.024 210 I HN 0.399 nan 8.210 nan 0.000 0.402 211 A N -0.423 122.321 122.820 -0.128 0.000 2.024 211 A HA -0.254 4.056 4.320 -0.016 0.000 0.220 211 A C 2.296 179.850 177.584 -0.049 0.000 1.164 211 A CA 1.837 53.827 52.037 -0.078 0.000 0.643 211 A CB -0.547 18.413 19.000 -0.067 0.000 0.806 211 A HN 0.533 nan 8.150 nan 0.000 0.451 212 E N -0.628 119.533 120.200 -0.065 0.000 2.060 212 E HA -0.054 4.286 4.350 -0.016 0.000 0.189 212 E C 1.949 178.540 176.600 -0.016 0.000 0.974 212 E CA 0.595 56.969 56.400 -0.043 0.000 0.808 212 E CB -0.130 29.528 29.700 -0.071 0.000 0.768 212 E HN 0.637 nan 8.360 nan 0.000 0.453 213 I N 0.931 121.462 120.570 -0.065 0.000 2.099 213 I HA -0.290 3.871 4.170 -0.016 0.000 0.239 213 I C 2.117 178.281 176.117 0.078 0.000 1.066 213 I CA 1.477 62.749 61.300 -0.046 0.000 1.324 213 I CB -0.190 37.689 38.000 -0.201 0.000 1.037 213 I HN 0.149 nan 8.210 nan 0.000 0.401 214 T N 0.531 115.101 114.554 0.026 0.000 2.802 214 T HA -0.286 4.055 4.350 -0.016 0.000 0.269 214 T C 1.857 176.604 174.700 0.078 0.000 1.062 214 T CA 1.442 63.572 62.100 0.049 0.000 1.133 214 T CB -0.228 68.639 68.868 -0.002 0.000 0.852 214 T HN 0.326 nan 8.240 nan 0.000 0.485 215 K N -0.712 119.739 120.400 0.084 0.000 2.305 215 K HA 0.023 4.333 4.320 -0.016 0.000 0.199 215 K C 1.856 178.558 176.600 0.171 0.000 1.047 215 K CA 0.477 56.822 56.287 0.096 0.000 0.976 215 K CB -0.031 32.514 32.500 0.075 0.000 0.765 215 K HN 0.393 nan 8.250 nan 0.000 0.474 216 Y N 1.916 122.268 120.300 0.087 0.000 2.448 216 Y HA -0.069 4.471 4.550 -0.016 0.000 0.289 216 Y C 1.576 177.613 175.900 0.229 0.000 1.114 216 Y CA 0.623 58.812 58.100 0.148 0.000 1.235 216 Y CB -0.016 38.539 38.460 0.159 0.000 1.045 216 Y HN 0.088 nan 8.280 nan 0.000 0.554 217 N N 0.338 119.210 118.700 0.288 0.000 2.103 217 N HA -0.352 4.378 4.740 -0.016 0.000 0.200 217 N C 2.192 177.707 175.510 0.008 0.000 1.016 217 N CA 2.202 55.378 53.050 0.210 0.000 0.890 217 N CB -1.323 37.263 38.487 0.166 0.000 1.075 217 N HN 0.482 nan 8.380 nan 0.000 0.506 218 S N 0.590 116.273 115.700 -0.029 0.000 2.399 218 S HA -0.213 4.248 4.470 -0.016 0.000 0.235 218 S C 2.047 176.575 174.600 -0.119 0.000 1.063 218 S CA 2.435 60.591 58.200 -0.074 0.000 1.070 218 S CB -0.770 62.401 63.200 -0.048 0.000 0.904 218 S HN 0.184 nan 8.310 nan 0.000 0.456 219 V N 0.256 120.037 119.914 -0.222 0.000 2.346 219 V HA -0.020 4.090 4.120 -0.016 0.000 0.244 219 V C 2.251 178.205 176.094 -0.232 0.000 1.037 219 V CA 1.689 63.807 62.300 -0.303 0.000 1.029 219 V CB -1.476 29.991 31.823 -0.593 0.000 0.663 219 V HN 0.606 nan 8.190 nan 0.000 0.454 220 Y N 1.417 121.444 120.300 -0.456 0.000 2.049 220 Y HA -0.255 4.286 4.550 -0.015 0.000 0.277 220 Y C 2.356 178.216 175.900 -0.066 0.000 1.143 220 Y CA 1.524 59.489 58.100 -0.225 0.000 1.115 220 Y CB -0.656 37.645 38.460 -0.265 0.000 0.975 220 Y HN 0.140 nan 8.280 nan 0.000 0.487 221 I N 0.410 120.822 120.570 -0.262 0.000 2.147 221 I HA -0.444 3.716 4.170 -0.016 0.000 0.245 221 I C 2.500 178.610 176.117 -0.011 0.000 1.059 221 I CA 2.321 63.503 61.300 -0.196 0.000 1.320 221 I CB -0.691 37.160 38.000 -0.248 0.000 1.021 221 I HN 0.391 nan 8.210 nan 0.000 0.415 222 E N 0.721 120.898 120.200 -0.039 0.000 2.150 222 E HA -0.144 4.197 4.350 -0.016 0.000 0.193 222 E C 0.502 177.114 176.600 0.020 0.000 0.985 222 E CA 0.821 57.219 56.400 -0.003 0.000 0.814 222 E CB 0.219 29.904 29.700 -0.025 0.000 0.752 222 E HN 0.458 nan 8.360 nan 0.000 0.466 226 S N 1.270 117.008 115.700 0.063 0.000 2.371 226 S HA -0.036 4.425 4.470 -0.016 0.000 0.224 226 S C 2.028 176.603 174.600 -0.042 0.000 1.029 226 S CA 1.679 59.887 58.200 0.013 0.000 0.978 226 S CB -0.375 62.818 63.200 -0.012 0.000 0.833 226 S HN 0.288 nan 8.310 nan 0.000 0.466 227 V N 1.195 121.040 119.914 -0.115 0.000 2.427 227 V HA -0.040 4.070 4.120 -0.016 0.000 0.248 227 V C 2.055 178.000 176.094 -0.249 0.000 1.051 227 V CA 1.889 63.977 62.300 -0.353 0.000 1.048 227 V CB -0.912 30.416 31.823 -0.825 0.000 0.666 227 V HN 0.659 nan 8.190 nan 0.000 0.456 228 F N 1.191 121.085 119.950 -0.094 0.000 2.259 228 F HA -0.078 4.440 4.527 -0.015 0.000 0.298 228 F C 2.371 178.163 175.800 -0.014 0.000 1.088 228 F CA 1.393 59.441 58.000 0.081 0.000 1.358 228 F CB -0.058 38.981 39.000 0.066 0.000 1.040 228 F HN 0.109 nan 8.300 nan 0.000 0.505 229 E N 0.683 120.902 120.200 0.032 0.000 2.150 229 E HA -0.184 4.157 4.350 -0.016 0.000 0.193 229 E C 2.082 178.602 176.600 -0.134 0.000 0.985 229 E CA 0.981 57.341 56.400 -0.067 0.000 0.814 229 E CB -0.290 29.423 29.700 0.022 0.000 0.752 229 E HN 0.477 nan 8.360 nan 0.000 0.466 230 K N 0.088 120.408 120.400 -0.134 0.000 2.057 230 K HA -0.071 4.239 4.320 -0.016 0.000 0.206 230 K C 2.302 178.838 176.600 -0.107 0.000 1.050 230 K CA 1.268 57.481 56.287 -0.122 0.000 0.935 230 K CB -0.162 32.246 32.500 -0.153 0.000 0.715 230 K HN 0.101 nan 8.250 nan 0.000 0.439 231 C N 1.364 120.571 119.300 -0.154 0.000 2.396 231 C HA -0.148 4.303 4.460 -0.016 0.000 0.277 231 C C 2.589 177.464 174.990 -0.192 0.000 1.231 231 C CA 0.736 59.680 59.018 -0.123 0.000 1.775 231 C CB -0.787 26.863 27.740 -0.150 0.000 2.036 231 C HN 0.493 nan 8.230 nan 0.000 0.484 232 Q N -0.090 119.492 119.800 -0.364 0.000 2.137 232 Q HA -0.107 4.223 4.340 -0.016 0.000 0.198 232 Q C 2.286 178.216 176.000 -0.117 0.000 0.960 232 Q CA 1.606 57.229 55.803 -0.299 0.000 0.847 232 Q CB -0.774 27.743 28.738 -0.369 0.000 0.915 232 Q HN 0.650 nan 8.270 nan 0.000 0.448 233 T N 1.338 115.853 114.554 -0.066 0.000 2.788 233 T HA -0.128 4.212 4.350 -0.016 0.000 0.268 233 T C 1.417 176.158 174.700 0.069 0.000 1.044 233 T CA 1.027 63.127 62.100 -0.000 0.000 1.139 233 T CB -0.288 68.584 68.868 0.007 0.000 0.867 233 T HN 0.190 nan 8.240 nan 0.000 0.454 234 F N 2.146 122.046 119.950 -0.082 0.000 2.098 234 F HA 0.045 4.574 4.527 0.003 0.000 0.294 234 F C 2.372 178.160 175.800 -0.020 0.000 1.107 234 F CA 1.353 59.317 58.000 -0.061 0.000 1.234 234 F CB -0.555 38.392 39.000 -0.088 0.000 1.002 234 F HN 0.051 nan 8.300 nan 0.000 0.472 235 E N 0.949 121.096 120.200 -0.089 0.000 2.130 235 E HA -0.288 4.053 4.350 -0.016 0.000 0.196 235 E C 2.230 178.730 176.600 -0.166 0.000 0.998 235 E CA 1.883 58.176 56.400 -0.178 0.000 0.806 235 E CB -0.485 29.153 29.700 -0.104 0.000 0.738 235 E HN 0.452 nan 8.360 nan 0.000 0.459 236 K N -0.699 119.639 120.400 -0.102 0.000 2.152 236 K HA -0.157 4.153 4.320 -0.016 0.000 0.206 236 K C 1.916 178.490 176.600 -0.044 0.000 1.048 236 K CA 1.761 58.008 56.287 -0.065 0.000 0.933 236 K CB -0.271 32.210 32.500 -0.032 0.000 0.721 236 K HN 0.147 nan 8.250 nan 0.000 0.447 237 T N 0.649 115.179 114.554 -0.040 0.000 2.674 237 T HA -0.148 4.192 4.350 -0.016 0.000 0.265 237 T C 1.813 176.582 174.700 0.115 0.000 1.039 237 T CA 1.336 63.480 62.100 0.072 0.000 1.150 237 T CB -0.185 68.737 68.868 0.090 0.000 0.864 237 T HN 0.324 nan 8.240 nan 0.000 0.427 238 R N 0.441 120.940 120.500 -0.001 0.000 2.091 238 R HA -0.045 4.285 4.340 -0.016 0.000 0.238 238 R C 2.400 178.532 176.300 -0.281 0.000 1.136 238 R CA 1.229 57.203 56.100 -0.210 0.000 0.959 238 R CB -0.422 29.710 30.300 -0.280 0.000 0.856 238 R HN 0.395 nan 8.270 nan 0.000 0.437 239 L N 0.079 121.173 121.223 -0.215 0.000 2.093 239 L HA -0.169 4.161 4.340 -0.016 0.000 0.208 239 L C 2.441 179.273 176.870 -0.064 0.000 1.085 239 L CA 1.309 56.044 54.840 -0.176 0.000 0.755 239 L CB -0.446 41.535 42.059 -0.131 0.000 0.904 239 L HN 0.310 nan 8.230 nan 0.000 0.435 240 Q N -0.933 118.858 119.800 -0.015 0.000 2.230 240 Q HA -0.171 4.160 4.340 -0.016 0.000 0.202 240 Q C 2.048 178.079 176.000 0.051 0.000 0.963 240 Q CA 1.267 57.088 55.803 0.030 0.000 0.866 240 Q CB 0.003 28.779 28.738 0.065 0.000 0.931 240 Q HN 0.398 nan 8.270 nan 0.000 0.452 241 F N -0.149 119.719 119.950 -0.138 0.000 2.187 241 F HA -0.032 4.481 4.527 -0.023 0.000 0.295 241 F C 1.495 177.237 175.800 -0.097 0.000 1.091 241 F CA 0.897 58.753 58.000 -0.240 0.000 1.308 241 F CB -0.223 38.313 39.000 -0.773 0.000 1.030 241 F HN -0.048 nan 8.300 nan 0.000 0.487 242 F N 0.715 120.413 119.950 -0.421 0.000 2.161 242 F HA -0.227 4.259 4.527 -0.068 0.000 0.300 242 F C 2.597 178.172 175.800 -0.376 0.000 1.089 242 F CA 1.263 59.016 58.000 -0.412 0.000 1.282 242 F CB -0.409 38.446 39.000 -0.243 0.000 1.010 242 F HN -0.105 nan 8.300 nan 0.000 0.485 243 K N 0.724 121.059 120.400 -0.108 0.000 2.032 243 K HA -0.268 4.042 4.320 -0.016 0.000 0.209 243 K C 2.074 178.551 176.600 -0.206 0.000 1.048 243 K CA 1.885 58.054 56.287 -0.196 0.000 0.927 243 K CB -0.276 32.165 32.500 -0.098 0.000 0.712 243 K HN 0.311 nan 8.250 nan 0.000 0.441 244 E N 0.441 120.547 120.200 -0.156 0.000 2.058 244 E HA -0.206 4.135 4.350 -0.016 0.000 0.194 244 E C 1.965 178.433 176.600 -0.219 0.000 0.997 244 E CA 1.103 57.443 56.400 -0.100 0.000 0.801 244 E CB 0.048 29.666 29.700 -0.137 0.000 0.746 244 E HN 0.176 nan 8.360 nan 0.000 0.450 245 I N 1.358 121.630 120.570 -0.497 0.000 2.226 245 I HA -0.262 3.898 4.170 -0.016 0.000 0.245 245 I C 2.518 178.459 176.117 -0.293 0.000 1.100 245 I CA 1.083 62.096 61.300 -0.479 0.000 1.374 245 I CB -1.066 36.480 38.000 -0.756 0.000 1.057 245 I HN 0.320 nan 8.210 nan 0.000 0.413 246 L N -0.621 120.415 121.223 -0.312 0.000 2.079 246 L HA -0.251 4.080 4.340 -0.016 0.000 0.210 246 L C 2.599 179.364 176.870 -0.174 0.000 1.081 246 L CA 1.360 56.044 54.840 -0.260 0.000 0.752 246 L CB -0.753 41.114 42.059 -0.322 0.000 0.896 246 L HN 0.091 nan 8.230 nan 0.000 0.433 247 F N 0.798 120.672 119.950 -0.127 0.000 2.202 247 F HA -0.198 4.338 4.527 0.014 0.000 0.301 247 F C 2.315 178.092 175.800 -0.037 0.000 1.082 247 F CA 1.196 59.135 58.000 -0.102 0.000 1.313 247 F CB -0.679 38.245 39.000 -0.127 0.000 1.024 247 F HN 0.190 nan 8.300 nan 0.000 0.495 248 N N -0.353 118.403 118.700 0.093 0.000 2.300 248 N HA -0.084 4.646 4.740 -0.016 0.000 0.179 248 N C 2.120 177.654 175.510 0.040 0.000 1.016 248 N CA 0.816 53.895 53.050 0.049 0.000 0.876 248 N CB -0.665 37.808 38.487 -0.023 0.000 0.979 248 N HN 0.061 nan 8.380 nan 0.000 0.432 249 V N 0.742 120.659 119.914 0.004 0.000 2.343 249 V HA -0.256 3.854 4.120 -0.016 0.000 0.247 249 V C 2.188 178.306 176.094 0.039 0.000 1.051 249 V CA 1.866 64.159 62.300 -0.013 0.000 1.036 249 V CB -0.645 31.146 31.823 -0.054 0.000 0.654 249 V HN 0.439 nan 8.190 nan 0.000 0.451 250 H N 0.729 119.791 119.070 -0.014 0.000 2.290 250 H HA -0.160 4.385 4.556 -0.017 0.000 0.298 250 H C 2.346 177.684 175.328 0.018 0.000 1.087 250 H CA 2.095 58.152 56.048 0.014 0.000 1.291 250 H CB -0.131 29.675 29.762 0.073 0.000 1.369 250 H HN 0.400 nan 8.280 nan 0.000 0.492 251 S N -0.815 115.016 115.700 0.218 0.000 2.465 251 S HA -0.198 4.263 4.470 -0.016 0.000 0.241 251 S C 2.272 176.865 174.600 -0.011 0.000 1.000 251 S CA 1.004 59.263 58.200 0.098 0.000 0.964 251 S CB -0.541 62.717 63.200 0.097 0.000 0.763 251 S HN 0.561 nan 8.310 nan 0.000 0.512 252 C N 0.212 119.500 119.300 -0.021 0.000 2.485 252 C HA 0.274 4.725 4.460 -0.016 0.000 0.277 252 C C 1.881 176.827 174.990 -0.072 0.000 1.376 252 C CA 0.230 59.225 59.018 -0.038 0.000 1.759 252 C CB -0.871 26.852 27.740 -0.028 0.000 1.970 252 C HN 0.434 nan 8.230 nan 0.000 0.509 253 L N -0.036 121.123 121.223 -0.105 0.000 2.693 253 L HA 0.266 4.596 4.340 -0.016 0.000 0.235 253 L C 0.404 177.178 176.870 -0.159 0.000 1.127 253 L CA 0.837 55.607 54.840 -0.117 0.000 0.914 253 L CB -0.283 41.713 42.059 -0.105 0.000 1.193 253 L HN 0.145 nan 8.230 nan 0.000 0.502 254 D N 0.005 120.284 120.400 -0.202 0.000 2.422 254 D HA 0.084 4.714 4.640 -0.016 0.000 0.227 254 D C 1.349 177.572 176.300 -0.128 0.000 1.190 254 D CA 0.156 54.018 54.000 -0.230 0.000 0.905 254 D CB 0.605 41.227 40.800 -0.296 0.000 1.034 254 D HN 0.077 nan 8.370 nan 0.000 0.507 255 L N 2.496 123.658 121.223 -0.103 0.000 2.079 255 L HA -0.202 4.128 4.340 -0.016 0.000 0.210 255 L C 2.440 179.284 176.870 -0.043 0.000 1.081 255 L CA 1.624 56.424 54.840 -0.067 0.000 0.752 255 L CB -0.775 41.257 42.059 -0.045 0.000 0.896 255 L HN 0.494 nan 8.230 nan 0.000 0.433 256 T N -3.465 111.064 114.554 -0.042 0.000 3.077 256 T HA -0.177 4.163 4.350 -0.016 0.000 0.269 256 T C 1.554 176.245 174.700 -0.014 0.000 1.146 256 T CA 1.007 63.095 62.100 -0.020 0.000 1.091 256 T CB -0.132 68.729 68.868 -0.012 0.000 0.892 256 T HN 0.296 nan 8.240 nan 0.000 0.533 257 K N 0.336 120.721 120.400 -0.024 0.000 2.374 257 K HA 0.307 4.617 4.320 -0.016 0.000 0.202 257 K C -0.353 176.236 176.600 -0.018 0.000 1.040 257 K CA -0.194 56.083 56.287 -0.016 0.000 1.085 257 K CB 1.015 33.508 32.500 -0.012 0.000 0.873 257 K HN 0.199 nan 8.250 nan 0.000 0.539 258 V N 3.483 123.382 119.914 -0.023 0.000 2.390 258 V HA -0.042 4.068 4.120 -0.016 0.000 0.260 258 V C 1.235 177.327 176.094 -0.003 0.000 1.043 258 V CA 0.183 62.470 62.300 -0.020 0.000 1.047 258 V CB 0.679 32.485 31.823 -0.029 0.000 1.066 258 V HN 0.297 nan 8.190 nan 0.000 0.481 259 Q N 3.423 123.222 119.800 -0.002 0.000 2.045 259 Q HA -0.197 4.133 4.340 -0.016 0.000 0.206 259 Q C 2.376 178.383 176.000 0.012 0.000 0.991 259 Q CA 2.032 57.838 55.803 0.005 0.000 0.851 259 Q CB -0.565 28.174 28.738 0.003 0.000 0.911 259 Q HN 0.951 nan 8.270 nan 0.000 0.418 260 S N 0.286 115.990 115.700 0.006 0.000 2.571 260 S HA -0.120 4.340 4.470 -0.016 0.000 0.245 260 S C 1.725 176.336 174.600 0.018 0.000 0.976 260 S CA 0.844 59.048 58.200 0.007 0.000 0.954 260 S CB -0.184 63.012 63.200 -0.007 0.000 0.756 260 S HN 0.251 nan 8.310 nan 0.000 0.535 261 L N 1.706 122.955 121.223 0.042 0.000 2.221 261 L HA 0.341 4.672 4.340 -0.016 0.000 0.202 261 L C -1.242 175.727 176.870 0.165 0.000 1.074 261 L CA 0.462 55.357 54.840 0.092 0.000 0.795 261 L CB -0.887 41.228 42.059 0.094 0.000 0.960 261 L HN 0.067 nan 8.230 nan 0.000 0.458 262 P HA -0.236 nan 4.420 nan 0.000 0.217 262 P C 1.261 178.631 177.300 0.117 0.000 1.148 262 P CA 1.481 64.654 63.100 0.121 0.000 0.828 262 P CB 0.000 31.740 31.700 0.066 0.000 0.783 263 Q N -0.568 119.275 119.800 0.072 0.000 2.204 263 Q HA -0.047 4.284 4.340 -0.016 0.000 0.198 263 Q C 2.070 178.076 176.000 0.011 0.000 0.946 263 Q CA 0.681 56.510 55.803 0.044 0.000 0.859 263 Q CB -0.505 28.250 28.738 0.029 0.000 0.946 263 Q HN 0.150 nan 8.270 nan 0.000 0.474 264 I N 0.513 121.059 120.570 -0.040 0.000 2.185 264 I HA -0.318 3.843 4.170 -0.016 0.000 0.246 264 I C 1.448 177.416 176.117 -0.248 0.000 1.088 264 I CA 1.516 62.699 61.300 -0.195 0.000 1.347 264 I CB -0.194 37.590 38.000 -0.360 0.000 1.041 264 I HN 0.300 nan 8.210 nan 0.000 0.415 265 Y N 0.765 121.110 120.300 0.075 0.000 2.519 265 Y HA -0.090 4.450 4.550 -0.017 0.000 0.287 265 Y C 2.355 178.270 175.900 0.025 0.000 1.128 265 Y CA 0.587 58.753 58.100 0.110 0.000 1.282 265 Y CB -0.285 38.224 38.460 0.083 0.000 1.027 265 Y HN 0.333 nan 8.280 nan 0.000 0.551 266 E N 0.024 120.264 120.200 0.066 0.000 2.086 266 E HA -0.156 4.185 4.350 -0.016 0.000 0.190 266 E C 1.816 178.327 176.600 -0.147 0.000 0.975 266 E CA 0.809 57.143 56.400 -0.110 0.000 0.813 266 E CB -0.422 29.207 29.700 -0.119 0.000 0.768 266 E HN 0.469 nan 8.360 nan 0.000 0.457 267 E N 0.566 120.769 120.200 0.005 0.000 2.147 267 E HA -0.241 4.099 4.350 -0.016 0.000 0.199 267 E C 1.731 178.404 176.600 0.122 0.000 1.005 267 E CA 1.158 57.599 56.400 0.069 0.000 0.810 267 E CB -0.132 29.593 29.700 0.042 0.000 0.736 267 E HN 0.254 nan 8.360 nan 0.000 0.460 268 F N 1.647 121.550 119.950 -0.078 0.000 2.098 268 F HA -0.125 4.392 4.527 -0.016 0.000 0.294 268 F C 2.698 178.477 175.800 -0.035 0.000 1.107 268 F CA 1.834 59.807 58.000 -0.045 0.000 1.234 268 F CB -1.076 37.896 39.000 -0.046 0.000 1.002 268 F HN 0.086 nan 8.300 nan 0.000 0.472 269 S N -0.579 115.057 115.700 -0.107 0.000 2.402 269 S HA -0.205 4.256 4.470 -0.016 0.000 0.229 269 S C 1.991 176.510 174.600 -0.135 0.000 1.021 269 S CA 1.214 59.264 58.200 -0.249 0.000 0.974 269 S CB -1.027 62.019 63.200 -0.256 0.000 0.800 269 S HN 0.500 nan 8.310 nan 0.000 0.484 270 H N 1.960 121.045 119.070 0.025 0.000 2.353 270 H HA 0.009 4.555 4.556 -0.016 0.000 0.300 270 H C 2.465 177.812 175.328 0.032 0.000 1.090 270 H CA 1.737 57.799 56.048 0.024 0.000 1.327 270 H CB -1.224 28.556 29.762 0.031 0.000 1.383 270 H HN 0.447 nan 8.280 nan 0.000 0.508 271 T N 1.865 116.519 114.554 0.167 0.000 2.635 271 T HA -0.148 4.192 4.350 -0.016 0.000 0.267 271 T C 2.382 177.141 174.700 0.098 0.000 1.040 271 T CA 1.536 63.722 62.100 0.142 0.000 1.156 271 T CB -0.465 68.518 68.868 0.192 0.000 0.863 271 T HN 0.224 nan 8.240 nan 0.000 0.430 272 I N 1.495 122.093 120.570 0.047 0.000 2.151 272 I HA -0.241 3.920 4.170 -0.016 0.000 0.243 272 I C 2.506 178.624 176.117 0.001 0.000 1.080 272 I CA 1.234 62.525 61.300 -0.015 0.000 1.339 272 I CB -0.471 37.437 38.000 -0.154 0.000 1.039 272 I HN 0.197 nan 8.210 nan 0.000 0.409 273 N N 1.237 119.948 118.700 0.017 0.000 2.519 273 N HA -0.150 4.580 4.740 -0.016 0.000 0.186 273 N C 1.170 176.705 175.510 0.042 0.000 1.062 273 N CA 1.064 54.136 53.050 0.037 0.000 0.910 273 N CB -0.483 38.058 38.487 0.089 0.000 0.958 273 N HN 0.424 nan 8.380 nan 0.000 0.445 274 N N -0.521 118.208 118.700 0.048 0.000 2.398 274 N HA 0.098 4.828 4.740 -0.016 0.000 0.188 274 N C -0.165 175.359 175.510 0.024 0.000 1.122 274 N CA -0.269 52.803 53.050 0.037 0.000 0.866 274 N CB 0.211 38.724 38.487 0.044 0.000 0.970 274 N HN 0.131 nan 8.380 nan 0.000 0.462 275 A N 1.203 124.036 122.820 0.021 0.000 2.524 275 A HA 0.028 4.338 4.320 -0.016 0.000 0.250 275 A C -0.345 177.243 177.584 0.008 0.000 1.078 275 A CA 0.430 52.474 52.037 0.011 0.000 0.761 275 A CB 0.240 19.247 19.000 0.012 0.000 1.012 275 A HN 0.082 nan 8.150 nan 0.000 0.500 276 D N 2.177 122.579 120.400 0.004 0.000 2.469 276 D HA 0.309 4.939 4.640 -0.016 0.000 0.251 276 D C 0.965 177.276 176.300 0.019 0.000 1.173 276 D CA -0.433 53.577 54.000 0.016 0.000 0.882 276 D CB 1.505 42.320 40.800 0.025 0.000 1.129 276 D HN 0.556 nan 8.370 nan 0.000 0.549 277 Q N 2.584 122.397 119.800 0.021 0.000 2.230 277 Q HA -0.117 4.213 4.340 -0.016 0.000 0.202 277 Q C 1.667 177.704 176.000 0.062 0.000 0.963 277 Q CA 1.337 57.156 55.803 0.026 0.000 0.866 277 Q CB -0.170 28.579 28.738 0.019 0.000 0.931 277 Q HN 0.484 nan 8.270 nan 0.000 0.452 278 Q N 0.878 120.715 119.800 0.062 0.000 2.084 278 Q HA -0.117 4.213 4.340 -0.016 0.000 0.202 278 Q C 1.569 177.638 176.000 0.117 0.000 0.978 278 Q CA 1.764 57.616 55.803 0.082 0.000 0.844 278 Q CB 0.117 28.894 28.738 0.065 0.000 0.898 278 Q HN 0.491 nan 8.270 nan 0.000 0.426 279 K N -0.185 120.282 120.400 0.111 0.000 2.167 279 K HA -0.066 4.245 4.320 -0.016 0.000 0.203 279 K C 1.474 178.215 176.600 0.236 0.000 1.052 279 K CA 1.076 57.455 56.287 0.153 0.000 0.956 279 K CB 0.151 32.720 32.500 0.114 0.000 0.735 279 K HN 0.203 nan 8.250 nan 0.000 0.451 280 D N 1.510 122.019 120.400 0.181 0.000 2.144 280 D HA -0.099 4.532 4.640 -0.016 0.000 0.200 280 D C 1.939 178.540 176.300 0.502 0.000 0.978 280 D CA 0.896 55.053 54.000 0.261 0.000 0.833 280 D CB -0.130 40.641 40.800 -0.047 0.000 0.961 280 D HN 0.089 nan 8.370 nan 0.000 0.470 281 L N 0.490 121.911 121.223 0.330 0.000 2.093 281 L HA -0.148 4.182 4.340 -0.016 0.000 0.208 281 L C 2.417 179.504 176.870 0.362 0.000 1.085 281 L CA 1.044 56.087 54.840 0.339 0.000 0.755 281 L CB -0.317 41.856 42.059 0.192 0.000 0.904 281 L HN 0.037 nan 8.230 nan 0.000 0.435 282 K N -0.226 120.354 120.400 0.299 0.000 2.057 282 K HA -0.261 4.050 4.320 -0.016 0.000 0.206 282 K C 2.109 178.882 176.600 0.289 0.000 1.050 282 K CA 1.467 57.900 56.287 0.243 0.000 0.935 282 K CB -0.436 32.174 32.500 0.182 0.000 0.715 282 K HN 0.229 nan 8.250 nan 0.000 0.439 283 W N 0.957 122.386 121.300 0.215 0.000 2.321 283 W HA -0.241 4.410 4.660 -0.016 0.000 0.306 283 W C 1.919 178.565 176.519 0.211 0.000 1.217 283 W CA 1.796 59.266 57.345 0.208 0.000 1.257 283 W CB -0.333 29.298 29.460 0.285 0.000 1.145 283 W HN 0.306 nan 8.180 nan 0.000 0.509 284 W N 0.546 122.003 121.300 0.263 0.000 2.358 284 W HA -0.207 4.444 4.660 -0.016 0.000 0.303 284 W C 2.416 178.882 176.519 -0.089 0.000 1.208 284 W CA 2.109 59.480 57.345 0.044 0.000 1.274 284 W CB -1.080 28.518 29.460 0.229 0.000 1.138 284 W HN -0.077 nan 8.180 nan 0.000 0.515 285 S N 0.564 116.373 115.700 0.181 0.000 2.399 285 S HA -0.191 4.270 4.470 -0.016 0.000 0.231 285 S C 1.380 175.905 174.600 -0.126 0.000 1.022 285 S CA 1.712 59.954 58.200 0.070 0.000 0.983 285 S CB -0.476 62.795 63.200 0.119 0.000 0.803 285 S HN 0.425 nan 8.310 nan 0.000 0.480 286 N N 0.325 118.896 118.700 -0.216 0.000 2.354 286 N HA 0.055 4.786 4.740 -0.016 0.000 0.179 286 N C 1.132 176.335 175.510 -0.511 0.000 1.021 286 N CA 1.108 53.976 53.050 -0.304 0.000 0.887 286 N CB -0.047 38.282 38.487 -0.264 0.000 0.974 286 N HN 0.402 nan 8.380 nan 0.000 0.437 287 N N -1.018 117.180 118.700 -0.836 0.000 2.368 287 N HA 0.097 4.828 4.740 -0.016 0.000 0.178 287 N C 0.476 175.228 175.510 -1.263 0.000 1.076 287 N CA 0.526 52.910 53.050 -1.111 0.000 0.889 287 N CB 0.538 38.054 38.487 -1.619 0.000 1.040 287 N HN 0.233 nan 8.380 nan 0.000 0.463 288 H N -2.163 116.374 119.070 -0.888 0.000 3.535 288 H HA 0.411 4.957 4.556 -0.016 0.000 0.260 288 H C 0.639 175.677 175.328 -0.483 0.000 1.173 288 H CA 0.242 55.775 56.048 -0.858 0.000 1.168 288 H CB 1.199 29.978 29.762 -1.638 0.000 1.568 288 H HN 0.127 nan 8.280 nan 0.000 0.602 289 G N 0.550 109.197 108.800 -0.256 0.000 3.183 289 G HA2 0.295 4.245 3.960 -0.016 0.000 0.247 289 G HA3 0.295 4.245 3.960 -0.016 0.000 0.247 289 G C 1.078 175.960 174.900 -0.031 0.000 1.211 289 G CA -0.186 44.891 45.100 -0.038 0.000 0.835 289 G HN 0.116 nan 8.290 nan 0.000 0.604 290 I N -1.083 119.507 120.570 0.034 0.000 2.399 290 I HA -0.055 4.105 4.170 -0.016 0.000 0.254 290 I C 0.579 176.707 176.117 0.019 0.000 1.146 290 I CA 0.728 62.051 61.300 0.038 0.000 1.412 290 I CB -0.531 37.508 38.000 0.065 0.000 1.076 290 I HN 0.038 nan 8.210 nan 0.000 0.432 296 W N 1.790 123.086 121.300 -0.007 0.000 2.253 296 W HA 0.540 5.190 4.660 -0.016 0.000 0.348 296 W C -1.590 174.932 176.519 0.004 0.000 1.229 296 W CA -1.120 56.224 57.345 -0.002 0.000 1.335 296 W CB -0.407 29.054 29.460 0.001 0.000 1.165 296 W HN 0.314 nan 8.180 nan 0.000 0.631 297 P HA 0.225 nan 4.420 nan 0.000 0.276 297 P C -0.913 176.468 177.300 0.135 0.000 1.230 297 P CA -0.286 62.889 63.100 0.125 0.000 0.776 297 P CB 0.903 32.669 31.700 0.111 0.000 0.888 298 S N 1.522 117.284 115.700 0.103 0.000 2.548 298 S HA 0.497 4.957 4.470 -0.016 0.000 0.286 298 S C -0.705 173.977 174.600 0.136 0.000 1.098 298 S CA -0.884 57.393 58.200 0.128 0.000 0.930 298 S CB 0.860 64.123 63.200 0.105 0.000 1.070 298 S HN 0.317 nan 8.310 nan 0.000 0.480 299 F N 2.810 122.780 119.950 0.035 0.000 2.538 299 F HA 0.350 4.867 4.527 -0.016 0.000 0.382 299 F C 0.136 175.953 175.800 0.029 0.000 1.069 299 F CA -0.056 57.962 58.000 0.031 0.000 1.138 299 F CB 0.286 39.303 39.000 0.028 0.000 1.068 299 F HN 0.525 nan 8.300 nan 0.000 0.556 300 V N 7.385 127.114 119.914 -0.308 0.000 2.394 300 V HA 0.286 4.396 4.120 -0.016 0.000 0.282 300 V C 0.159 176.062 176.094 -0.319 0.000 1.031 300 V CA -0.508 61.680 62.300 -0.187 0.000 0.881 300 V CB 1.069 32.826 31.823 -0.110 0.000 0.982 300 V HN 0.838 nan 8.190 nan 0.000 0.451 301 E N 4.896 125.084 120.200 -0.020 0.000 2.585 301 E HA 0.120 4.460 4.350 -0.016 0.000 0.256 301 E C -1.148 175.496 176.600 0.073 0.000 1.383 301 E CA 0.146 56.607 56.400 0.102 0.000 1.029 301 E CB 0.268 30.089 29.700 0.201 0.000 1.044 301 E HN 0.669 nan 8.360 nan 0.000 0.595 302 Y N 0.198 120.504 120.300 0.010 0.000 2.342 302 Y HA 0.282 4.823 4.550 -0.016 0.000 0.334 302 Y C 0.504 176.405 175.900 0.001 0.000 1.067 302 Y CA -0.463 57.632 58.100 -0.008 0.000 1.128 302 Y CB 0.763 39.227 38.460 0.006 0.000 1.200 302 Y HN 0.445 nan 8.280 nan 0.000 0.464 303 T N 0.000 114.042 114.554 -0.854 0.000 3.816 303 T HA 0.000 4.340 4.350 -0.016 0.000 0.228 303 T CA 0.000 61.689 62.100 -0.685 0.000 1.349 303 T CB 0.000 68.463 68.868 -0.676 0.000 0.612 303 T HN 0.000 nan 8.240 nan 0.000 0.658