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 2vsu_1_E DATA FIRST_RESID 3 DATA SEQUENCE TYEGRWKTVK VEIEDGIAFV ILNRPEKRNA MSPTLNREMI DVLETLEQDP DATA SEQUENCE AAGVLVLTGA GEAWTAGMDL KEYFREVXXG PEILQEKIRR EASQWQWKLL DATA SEQUENCE RMYAKPTIAM VNGWCFGGGF APLVACDLAI CADEATFGLS EINYGIPPGN DATA SEQUENCE LVSKAMADTV GHRQSLYYIM TGKTFGGQKA AEMGLVNESV PLAQLREVTI DATA SEQUENCE ELARNLLEKN PVVLRAAKHG FKRCRELTWE QNEDYLYAKL DQSRLLD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.508 174.700 -0.321 0.000 1.109 3 T CA 0.000 61.997 62.100 -0.171 0.000 1.349 3 T CB 0.000 68.829 68.868 -0.064 0.000 0.612 4 Y N 0.886 121.199 120.300 0.021 0.000 2.636 4 Y HA 0.404 4.951 4.550 -0.004 0.000 0.260 4 Y C 1.203 177.085 175.900 -0.030 0.000 1.177 4 Y CA -0.517 57.577 58.100 -0.010 0.000 1.209 4 Y CB 0.608 39.152 38.460 0.141 0.000 1.166 4 Y HN 0.536 nan 8.280 nan 0.000 0.531 5 E N 0.803 121.049 120.200 0.076 0.000 2.558 5 E HA 0.089 4.437 4.350 -0.004 0.000 0.255 5 E C 1.108 177.708 176.600 -0.000 0.000 0.968 5 E CA 1.034 57.463 56.400 0.048 0.000 0.939 5 E CB 0.290 30.003 29.700 0.021 0.000 0.921 5 E HN 0.714 nan 8.360 nan 0.000 0.477 6 G N 4.200 113.010 108.800 0.018 0.000 2.187 6 G HA2 -0.372 3.585 3.960 -0.004 0.000 0.261 6 G HA3 -0.372 3.585 3.960 -0.004 0.000 0.261 6 G C 0.881 175.736 174.900 -0.076 0.000 1.000 6 G CA 0.884 45.977 45.100 -0.013 0.000 0.718 6 G HN 0.690 nan 8.290 nan 0.000 0.519 7 R N -1.298 119.113 120.500 -0.149 0.000 2.153 7 R HA 0.141 4.478 4.340 -0.004 0.000 0.218 7 R C 0.589 176.557 176.300 -0.553 0.000 1.072 7 R CA 0.759 56.591 56.100 -0.447 0.000 0.990 7 R CB 0.061 29.903 30.300 -0.764 0.000 0.889 7 R HN 0.418 nan 8.270 nan 0.000 0.452 8 W N -0.962 120.338 121.300 0.000 0.000 2.864 8 W HA 0.333 4.990 4.660 -0.004 0.000 0.343 8 W C 0.706 177.202 176.519 -0.037 0.000 1.109 8 W CA -0.591 56.735 57.345 -0.030 0.000 1.192 8 W CB 1.590 31.012 29.460 -0.063 0.000 1.426 8 W HN -0.085 nan 8.180 nan 0.000 0.529 9 K N -0.562 119.951 120.400 0.190 0.000 2.076 9 K HA -0.065 4.253 4.320 -0.004 0.000 0.204 9 K C 1.456 178.092 176.600 0.059 0.000 1.051 9 K CA 2.092 58.432 56.287 0.088 0.000 0.949 9 K CB -0.838 31.697 32.500 0.057 0.000 0.726 9 K HN 0.529 nan 8.250 nan 0.000 0.443 10 T N -3.050 111.529 114.554 0.043 0.000 3.044 10 T HA 0.456 4.803 4.350 -0.004 0.000 0.260 10 T C 0.125 174.781 174.700 -0.073 0.000 1.019 10 T CA 0.108 62.192 62.100 -0.027 0.000 0.921 10 T CB 0.128 68.956 68.868 -0.066 0.000 1.053 10 T HN 0.047 nan 8.240 nan 0.000 0.533 11 V N 0.472 120.367 119.914 -0.032 0.000 3.007 11 V HA 0.598 4.715 4.120 -0.004 0.000 0.311 11 V C -0.974 175.149 176.094 0.048 0.000 1.120 11 V CA -1.201 61.037 62.300 -0.104 0.000 0.980 11 V CB 2.569 34.182 31.823 -0.349 0.000 1.033 11 V HN 0.178 nan 8.190 nan 0.000 0.429 12 K N 1.358 121.767 120.400 0.014 0.000 2.371 12 K HA 0.819 5.137 4.320 -0.004 0.000 0.251 12 K C -1.748 174.899 176.600 0.077 0.000 0.934 12 K CA -0.753 55.597 56.287 0.106 0.000 0.798 12 K CB 2.725 35.271 32.500 0.076 0.000 1.204 12 K HN 0.407 nan 8.250 nan 0.000 0.427 13 V N 2.474 122.486 119.914 0.164 0.000 2.487 13 V HA 0.310 4.427 4.120 -0.004 0.000 0.298 13 V C -0.858 175.353 176.094 0.196 0.000 1.028 13 V CA -0.724 61.639 62.300 0.106 0.000 0.860 13 V CB 1.639 33.431 31.823 -0.051 0.000 0.991 13 V HN 0.752 nan 8.190 nan 0.000 0.427 14 E N 5.043 125.363 120.200 0.200 0.000 2.244 14 E HA 0.538 4.886 4.350 -0.004 0.000 0.260 14 E C -1.225 175.536 176.600 0.269 0.000 0.884 14 E CA -0.420 56.108 56.400 0.214 0.000 0.777 14 E CB 2.434 32.216 29.700 0.137 0.000 1.197 14 E HN 0.566 nan 8.360 nan 0.000 0.416 15 I N 3.354 124.070 120.570 0.244 0.000 2.336 15 I HA 0.195 4.363 4.170 -0.004 0.000 0.292 15 I C -0.096 176.136 176.117 0.192 0.000 0.991 15 I CA -0.469 60.966 61.300 0.226 0.000 1.227 15 I CB 1.012 39.140 38.000 0.214 0.000 1.366 15 I HN 0.486 nan 8.210 nan 0.000 0.466 16 E N 5.523 125.851 120.200 0.212 0.000 2.244 16 E HA 0.291 4.639 4.350 -0.004 0.000 0.260 16 E C -1.140 175.541 176.600 0.137 0.000 0.884 16 E CA -0.813 55.684 56.400 0.161 0.000 0.777 16 E CB 1.414 31.215 29.700 0.167 0.000 1.197 16 E HN 0.504 nan 8.360 nan 0.000 0.416 17 D N 2.789 123.247 120.400 0.096 0.000 2.689 17 D HA -0.230 4.407 4.640 -0.004 0.000 0.237 17 D C 0.927 177.267 176.300 0.067 0.000 1.148 17 D CA 1.732 55.776 54.000 0.073 0.000 0.656 17 D CB -1.167 39.675 40.800 0.069 0.000 1.050 17 D HN 1.134 nan 8.370 nan 0.000 0.426 18 G N -0.709 108.134 108.800 0.070 0.000 2.225 18 G HA2 -0.336 3.622 3.960 -0.004 0.000 0.254 18 G HA3 -0.336 3.622 3.960 -0.004 0.000 0.254 18 G C 0.420 175.344 174.900 0.039 0.000 0.988 18 G CA 0.231 45.363 45.100 0.054 0.000 0.625 18 G HN 0.523 nan 8.290 nan 0.000 0.527 19 I N 2.022 122.617 120.570 0.042 0.000 2.301 19 I HA 0.548 4.716 4.170 -0.004 0.000 0.292 19 I C 0.803 176.898 176.117 -0.035 0.000 1.046 19 I CA -0.216 61.056 61.300 -0.048 0.000 1.282 19 I CB 1.576 39.528 38.000 -0.079 0.000 1.409 19 I HN 0.264 nan 8.210 nan 0.000 0.484 20 A N 7.649 130.420 122.820 -0.081 0.000 2.316 20 A HA 0.492 4.809 4.320 -0.004 0.000 0.311 20 A C -0.559 176.946 177.584 -0.132 0.000 1.339 20 A CA -0.260 51.763 52.037 -0.022 0.000 0.960 20 A CB -0.359 18.640 19.000 -0.001 0.000 1.152 20 A HN 0.553 nan 8.150 nan 0.000 0.547 21 F N 2.504 122.468 119.950 0.023 0.000 2.444 21 F HA 0.315 4.840 4.527 -0.004 0.000 0.360 21 F C 0.377 176.162 175.800 -0.025 0.000 1.106 21 F CA 0.227 58.233 58.000 0.011 0.000 1.170 21 F CB 1.340 40.355 39.000 0.024 0.000 1.113 21 F HN 0.271 nan 8.300 nan 0.000 0.521 22 V N 6.428 126.378 119.914 0.060 0.000 2.350 22 V HA 0.322 4.439 4.120 -0.004 0.000 0.276 22 V C 0.081 176.160 176.094 -0.024 0.000 1.028 22 V CA -0.622 61.648 62.300 -0.050 0.000 0.860 22 V CB 1.024 32.753 31.823 -0.156 0.000 0.990 22 V HN 0.474 nan 8.190 nan 0.000 0.453 23 I N 5.947 126.494 120.570 -0.039 0.000 2.354 23 I HA 0.345 4.512 4.170 -0.004 0.000 0.286 23 I C -0.061 175.987 176.117 -0.115 0.000 1.007 23 I CA -0.348 60.931 61.300 -0.035 0.000 1.167 23 I CB 1.287 39.297 38.000 0.016 0.000 1.320 23 I HN 0.360 nan 8.210 nan 0.000 0.458 24 L N 6.329 127.448 121.223 -0.174 0.000 2.462 24 L HA 0.146 4.483 4.340 -0.004 0.000 0.272 24 L C 0.672 177.465 176.870 -0.128 0.000 1.166 24 L CA 0.381 55.092 54.840 -0.216 0.000 0.880 24 L CB 0.073 41.953 42.059 -0.298 0.000 1.142 24 L HN 0.720 nan 8.230 nan 0.000 0.473 25 N N 3.732 122.368 118.700 -0.106 0.000 2.679 25 N HA 0.234 4.971 4.740 -0.004 0.000 0.302 25 N C -0.483 175.003 175.510 -0.038 0.000 1.941 25 N CA -0.320 52.698 53.050 -0.053 0.000 0.875 25 N CB 0.389 38.859 38.487 -0.028 0.000 1.278 25 N HN 0.588 nan 8.380 nan 0.000 0.490 26 R N 1.129 121.605 120.500 -0.039 0.000 2.835 26 R HA 0.228 4.565 4.340 -0.004 0.000 0.290 26 R C -1.865 174.431 176.300 -0.007 0.000 1.410 26 R CA -1.263 54.824 56.100 -0.022 0.000 1.590 26 R CB 1.110 31.394 30.300 -0.027 0.000 1.288 26 R HN 0.322 nan 8.270 nan 0.000 0.637 27 P HA -0.172 nan 4.420 nan 0.000 0.218 27 P C 1.289 178.605 177.300 0.026 0.000 1.149 27 P CA 1.473 64.586 63.100 0.022 0.000 0.817 27 P CB 0.407 32.121 31.700 0.024 0.000 0.785 28 E N 1.378 121.586 120.200 0.014 0.000 2.204 28 E HA -0.166 4.181 4.350 -0.004 0.000 0.195 28 E C 1.750 178.351 176.600 0.002 0.000 0.990 28 E CA 1.179 57.584 56.400 0.009 0.000 0.821 28 E CB -0.933 28.770 29.700 0.005 0.000 0.750 28 E HN 0.245 nan 8.360 nan 0.000 0.477 29 K N -0.207 120.192 120.400 -0.001 0.000 2.593 29 K HA 0.156 4.474 4.320 -0.004 0.000 0.208 29 K C -0.140 176.455 176.600 -0.007 0.000 1.051 29 K CA -0.289 55.992 56.287 -0.012 0.000 1.111 29 K CB 0.859 33.351 32.500 -0.014 0.000 0.849 29 K HN 0.170 nan 8.250 nan 0.000 0.479 30 R N 1.316 121.826 120.500 0.017 0.000 3.502 30 R HA -0.193 4.144 4.340 -0.004 0.000 0.266 30 R C -0.467 175.862 176.300 0.049 0.000 1.077 30 R CA 0.411 56.545 56.100 0.057 0.000 0.718 30 R CB -2.664 27.657 30.300 0.036 0.000 1.120 30 R HN 0.439 nan 8.270 nan 0.000 0.457 31 N N -2.915 115.791 118.700 0.011 0.000 2.693 31 N HA -0.223 4.515 4.740 -0.004 0.000 0.249 31 N C 0.247 175.745 175.510 -0.020 0.000 1.119 31 N CA 1.366 54.400 53.050 -0.028 0.000 0.717 31 N CB -1.176 37.272 38.487 -0.065 0.000 1.071 31 N HN 0.709 nan 8.380 nan 0.000 0.555 32 A N 0.209 123.027 122.820 -0.003 0.000 2.565 32 A HA 0.215 4.532 4.320 -0.004 0.000 0.237 32 A C 0.985 178.577 177.584 0.014 0.000 1.053 32 A CA 0.325 52.366 52.037 0.006 0.000 0.755 32 A CB 0.113 19.106 19.000 -0.011 0.000 0.980 32 A HN 0.314 nan 8.150 nan 0.000 0.506 33 M N 3.949 123.578 119.600 0.048 0.000 2.151 33 M HA 0.191 4.668 4.480 -0.004 0.000 0.349 33 M C 0.600 176.951 176.300 0.085 0.000 1.284 33 M CA -0.032 55.322 55.300 0.089 0.000 1.173 33 M CB 0.272 32.995 32.600 0.204 0.000 1.469 33 M HN 0.805 nan 8.290 nan 0.000 0.439 34 S N 2.721 118.455 115.700 0.055 0.000 2.669 34 S HA 0.462 4.929 4.470 -0.004 0.000 0.270 34 S C -2.096 172.552 174.600 0.080 0.000 1.225 34 S CA -1.275 56.963 58.200 0.064 0.000 0.991 34 S CB 0.677 63.896 63.200 0.031 0.000 0.987 34 S HN 0.346 nan 8.310 nan 0.000 0.552 35 P HA -0.012 nan 4.420 nan 0.000 0.218 35 P C 1.337 178.664 177.300 0.045 0.000 1.149 35 P CA 1.202 64.354 63.100 0.088 0.000 0.817 35 P CB -0.337 31.413 31.700 0.083 0.000 0.785 36 T N 0.109 114.677 114.554 0.022 0.000 2.708 36 T HA -0.159 4.188 4.350 -0.004 0.000 0.266 36 T C 1.727 176.400 174.700 -0.044 0.000 1.037 36 T CA 1.061 63.161 62.100 0.000 0.000 1.146 36 T CB -1.005 67.865 68.868 0.004 0.000 0.865 36 T HN 0.076 nan 8.240 nan 0.000 0.435 37 L N 1.306 122.491 121.223 -0.063 0.000 2.017 37 L HA -0.164 4.174 4.340 -0.004 0.000 0.208 37 L C 2.298 178.999 176.870 -0.282 0.000 1.073 37 L CA 1.487 56.226 54.840 -0.169 0.000 0.745 37 L CB -0.440 41.536 42.059 -0.139 0.000 0.894 37 L HN 0.145 nan 8.230 nan 0.000 0.432 38 N N 0.409 119.061 118.700 -0.081 0.000 2.036 38 N HA -0.232 4.505 4.740 -0.004 0.000 0.195 38 N C 1.864 177.321 175.510 -0.088 0.000 1.037 38 N CA 1.841 54.911 53.050 0.034 0.000 0.855 38 N CB -0.447 38.232 38.487 0.319 0.000 1.033 38 N HN 0.403 nan 8.380 nan 0.000 0.423 39 R N 1.026 121.503 120.500 -0.038 0.000 2.091 39 R HA -0.053 4.284 4.340 -0.004 0.000 0.238 39 R C 2.037 178.269 176.300 -0.114 0.000 1.136 39 R CA 1.097 57.175 56.100 -0.036 0.000 0.959 39 R CB -0.201 30.103 30.300 0.007 0.000 0.856 39 R HN 0.468 nan 8.270 nan 0.000 0.437 40 E N -0.011 120.081 120.200 -0.181 0.000 2.106 40 E HA -0.150 4.198 4.350 -0.004 0.000 0.192 40 E C 2.045 178.285 176.600 -0.601 0.000 0.984 40 E CA 0.847 57.074 56.400 -0.289 0.000 0.806 40 E CB 0.022 29.583 29.700 -0.231 0.000 0.750 40 E HN 0.197 nan 8.360 nan 0.000 0.458 41 M N 0.405 119.585 119.600 -0.700 0.000 2.159 41 M HA -0.124 4.353 4.480 -0.004 0.000 0.263 41 M C 2.267 178.267 176.300 -0.499 0.000 1.063 41 M CA 1.189 55.958 55.300 -0.886 0.000 1.110 41 M CB -0.672 30.878 32.600 -1.749 0.000 1.374 41 M HN 0.143 nan 8.290 nan 0.000 0.411 42 I N 0.102 120.510 120.570 -0.270 0.000 2.127 42 I HA -0.337 3.830 4.170 -0.004 0.000 0.241 42 I C 2.218 178.284 176.117 -0.085 0.000 1.075 42 I CA 1.673 62.931 61.300 -0.069 0.000 1.334 42 I CB -0.572 37.433 38.000 0.009 0.000 1.040 42 I HN 0.244 nan 8.210 nan 0.000 0.405 43 D N 0.617 120.958 120.400 -0.099 0.000 2.123 43 D HA -0.154 4.484 4.640 -0.004 0.000 0.196 43 D C 2.179 178.429 176.300 -0.084 0.000 0.992 43 D CA 1.215 55.221 54.000 0.010 0.000 0.833 43 D CB -0.024 40.888 40.800 0.187 0.000 0.954 43 D HN 0.084 nan 8.370 nan 0.000 0.455 44 V N 0.500 120.115 119.914 -0.498 0.000 2.255 44 V HA -0.243 3.874 4.120 -0.004 0.000 0.247 44 V C 2.745 178.670 176.094 -0.282 0.000 1.051 44 V CA 1.440 63.324 62.300 -0.693 0.000 1.018 44 V CB -0.516 30.689 31.823 -1.030 0.000 0.641 44 V HN 0.307 nan 8.190 nan 0.000 0.445 45 L N -0.497 120.603 121.223 -0.204 0.000 2.046 45 L HA -0.213 4.125 4.340 -0.004 0.000 0.208 45 L C 2.569 179.546 176.870 0.179 0.000 1.077 45 L CA 1.748 56.570 54.840 -0.030 0.000 0.747 45 L CB -0.662 41.377 42.059 -0.033 0.000 0.896 45 L HN 0.411 nan 8.230 nan 0.000 0.432 46 E N -0.625 119.639 120.200 0.108 0.000 2.106 46 E HA -0.162 4.186 4.350 -0.004 0.000 0.192 46 E C 2.077 178.756 176.600 0.131 0.000 0.984 46 E CA 1.675 58.150 56.400 0.124 0.000 0.806 46 E CB -0.001 29.755 29.700 0.093 0.000 0.750 46 E HN 0.477 nan 8.360 nan 0.000 0.458 47 T N 1.185 115.824 114.554 0.141 0.000 2.809 47 T HA -0.015 4.333 4.350 -0.004 0.000 0.260 47 T C 1.945 176.752 174.700 0.179 0.000 1.039 47 T CA 0.534 62.751 62.100 0.196 0.000 1.141 47 T CB -0.088 68.976 68.868 0.326 0.000 0.869 47 T HN 0.069 nan 8.240 nan 0.000 0.437 48 L N 1.036 122.332 121.223 0.123 0.000 2.201 48 L HA -0.040 4.298 4.340 -0.004 0.000 0.212 48 L C 2.775 179.745 176.870 0.168 0.000 1.105 48 L CA 1.122 56.040 54.840 0.130 0.000 0.775 48 L CB -0.514 41.584 42.059 0.065 0.000 0.913 48 L HN 0.385 nan 8.230 nan 0.000 0.440 49 E N 0.199 120.505 120.200 0.177 0.000 2.058 49 E HA -0.254 4.093 4.350 -0.004 0.000 0.194 49 E C 1.695 178.301 176.600 0.010 0.000 0.997 49 E CA 1.227 57.635 56.400 0.013 0.000 0.801 49 E CB 0.181 29.843 29.700 -0.063 0.000 0.746 49 E HN 0.455 nan 8.360 nan 0.000 0.450 50 Q N 0.504 120.339 119.800 0.059 0.000 2.360 50 Q HA 0.025 4.362 4.340 -0.004 0.000 0.202 50 Q C -0.340 175.708 176.000 0.079 0.000 0.915 50 Q CA 0.248 56.084 55.803 0.055 0.000 0.943 50 Q CB 0.372 29.147 28.738 0.061 0.000 1.064 50 Q HN 0.151 nan 8.270 nan 0.000 0.511 51 D N 2.003 122.471 120.400 0.112 0.000 2.380 51 D HA 0.092 4.729 4.640 -0.004 0.000 0.230 51 D C -1.568 174.791 176.300 0.099 0.000 1.154 51 D CA -2.134 51.947 54.000 0.136 0.000 0.859 51 D CB 1.444 42.387 40.800 0.238 0.000 1.045 51 D HN -0.075 nan 8.370 nan 0.000 0.495 52 P HA -0.088 nan 4.420 nan 0.000 0.228 52 P C 0.921 178.258 177.300 0.060 0.000 1.151 52 P CA 0.430 63.561 63.100 0.052 0.000 0.770 52 P CB 0.253 31.975 31.700 0.036 0.000 0.786 53 A N 0.159 123.028 122.820 0.082 0.000 2.066 53 A HA 0.212 4.529 4.320 -0.004 0.000 0.218 53 A C 1.563 179.203 177.584 0.094 0.000 1.157 53 A CA 0.859 52.948 52.037 0.087 0.000 0.670 53 A CB -0.814 18.247 19.000 0.103 0.000 0.804 53 A HN 0.285 nan 8.150 nan 0.000 0.453 54 A N -0.282 122.600 122.820 0.104 0.000 2.280 54 A HA 0.551 4.868 4.320 -0.004 0.000 0.320 54 A C 1.097 178.721 177.584 0.067 0.000 1.366 54 A CA 0.093 52.185 52.037 0.092 0.000 0.938 54 A CB 0.311 19.378 19.000 0.111 0.000 1.157 54 A HN 0.506 nan 8.150 nan 0.000 0.536 55 G N 1.041 109.869 108.800 0.047 0.000 2.656 55 G HA2 0.377 4.334 3.960 -0.004 0.000 0.211 55 G HA3 0.377 4.334 3.960 -0.004 0.000 0.211 55 G C 0.261 175.179 174.900 0.031 0.000 1.137 55 G CA 0.955 46.075 45.100 0.033 0.000 0.802 55 G HN 1.197 nan 8.290 nan 0.000 0.527 56 V N 0.267 120.191 119.914 0.017 0.000 2.888 56 V HA 0.714 4.832 4.120 -0.004 0.000 0.309 56 V C -1.846 174.224 176.094 -0.040 0.000 1.114 56 V CA -0.951 61.349 62.300 0.000 0.000 0.940 56 V CB 2.282 34.086 31.823 -0.031 0.000 1.021 56 V HN -0.011 nan 8.190 nan 0.000 0.426 57 L N 5.860 127.064 121.223 -0.031 0.000 2.322 57 L HA 0.714 5.051 4.340 -0.004 0.000 0.281 57 L C -0.404 176.382 176.870 -0.139 0.000 1.014 57 L CA -0.244 54.543 54.840 -0.089 0.000 0.815 57 L CB 2.031 44.051 42.059 -0.066 0.000 1.247 57 L HN 0.518 nan 8.230 nan 0.000 0.421 58 V N 4.501 124.272 119.914 -0.238 0.000 2.378 58 V HA 0.402 4.520 4.120 -0.004 0.000 0.288 58 V C -0.616 175.458 176.094 -0.032 0.000 1.016 58 V CA -0.653 61.525 62.300 -0.203 0.000 0.840 58 V CB 1.766 33.272 31.823 -0.528 0.000 0.994 58 V HN 0.462 nan 8.190 nan 0.000 0.431 59 L N 5.618 126.900 121.223 0.098 0.000 2.262 59 L HA 0.760 5.097 4.340 -0.004 0.000 0.288 59 L C 0.018 177.121 176.870 0.388 0.000 1.035 59 L CA 1.061 56.006 54.840 0.176 0.000 0.820 59 L CB 1.195 43.400 42.059 0.244 0.000 1.204 59 L HN 0.785 nan 8.230 nan 0.000 0.424 60 T N 2.611 117.303 114.554 0.231 0.000 2.804 60 T HA 0.875 5.222 4.350 -0.004 0.000 0.290 60 T C -0.694 173.996 174.700 -0.016 0.000 1.099 60 T CA -0.219 62.057 62.100 0.293 0.000 1.011 60 T CB 1.534 70.593 68.868 0.319 0.000 1.291 60 T HN 0.745 nan 8.240 nan 0.000 0.523 61 G N 0.406 109.227 108.800 0.035 0.000 2.542 61 G HA2 0.671 4.628 3.960 -0.004 0.000 0.311 61 G HA3 0.671 4.628 3.960 -0.004 0.000 0.311 61 G C -0.689 174.219 174.900 0.014 0.000 1.298 61 G CA -0.341 44.720 45.100 -0.064 0.000 0.973 61 G HN 0.907 nan 8.290 nan 0.000 0.487 62 A N 0.718 123.533 122.820 -0.009 0.000 2.440 62 A HA 0.749 5.066 4.320 -0.004 0.000 0.251 62 A C 1.353 178.953 177.584 0.028 0.000 1.089 62 A CA 1.185 53.227 52.037 0.008 0.000 0.779 62 A CB -0.132 18.866 19.000 -0.002 0.000 1.022 62 A HN 2.699 nan 8.150 nan 0.000 0.492 63 G N 0.713 109.531 108.800 0.030 0.000 2.512 63 G HA2 0.054 4.011 3.960 -0.004 0.000 0.254 63 G HA3 0.054 4.011 3.960 -0.004 0.000 0.254 63 G C 0.863 175.797 174.900 0.055 0.000 1.199 63 G CA 1.012 46.138 45.100 0.043 0.000 0.941 63 G HN 1.749 nan 8.290 nan 0.000 0.569 64 E N -0.422 119.834 120.200 0.093 0.000 2.230 64 E HA 0.618 4.966 4.350 -0.004 0.000 0.192 64 E C 1.660 178.327 176.600 0.112 0.000 0.987 64 E CA 1.897 58.350 56.400 0.089 0.000 0.841 64 E CB -0.165 29.645 29.700 0.184 0.000 0.783 64 E HN 2.235 nan 8.360 nan 0.000 0.481 65 A N -1.165 121.814 122.820 0.266 0.000 2.304 65 A HA 0.518 4.835 4.320 -0.004 0.000 0.301 65 A C 0.441 178.153 177.584 0.212 0.000 1.132 65 A CA -0.177 52.065 52.037 0.342 0.000 0.819 65 A CB 0.385 19.604 19.000 0.366 0.000 1.094 65 A HN 0.558 nan 8.150 nan 0.000 0.492 66 W N 1.970 123.283 121.300 0.021 0.000 2.474 66 W HA 0.179 4.837 4.660 -0.004 0.000 0.319 66 W C 0.795 177.349 176.519 0.059 0.000 1.165 66 W CA 2.083 59.424 57.345 -0.007 0.000 1.356 66 W CB -0.024 29.376 29.460 -0.100 0.000 1.172 66 W HN 0.655 nan 8.180 nan 0.000 0.478 67 T N -0.956 113.700 114.554 0.170 0.000 3.105 67 T HA 0.484 4.832 4.350 -0.004 0.000 0.321 67 T C -0.035 174.832 174.700 0.278 0.000 1.135 67 T CA -0.157 61.990 62.100 0.079 0.000 1.053 67 T CB 1.094 69.893 68.868 -0.115 0.000 1.133 67 T HN 0.192 nan 8.240 nan 0.000 0.463 68 A N 2.707 125.664 122.820 0.228 0.000 2.259 68 A HA 0.649 4.966 4.320 -0.004 0.000 0.208 68 A C 1.441 179.136 177.584 0.185 0.000 1.201 68 A CA 0.943 53.132 52.037 0.254 0.000 0.824 68 A CB -1.261 17.760 19.000 0.035 0.000 0.838 68 A HN 2.026 nan 8.150 nan 0.000 0.485 69 G N -1.240 107.670 108.800 0.183 0.000 2.548 69 G HA2 -0.044 3.913 3.960 -0.004 0.000 0.208 69 G HA3 -0.044 3.913 3.960 -0.004 0.000 0.208 69 G C -0.267 174.669 174.900 0.060 0.000 1.308 69 G CA -0.383 44.805 45.100 0.146 0.000 0.924 69 G HN 0.217 nan 8.290 nan 0.000 0.540 70 M N 1.163 120.774 119.600 0.019 0.000 2.245 70 M HA 0.239 4.716 4.480 -0.004 0.000 0.330 70 M C 0.535 176.820 176.300 -0.024 0.000 1.098 70 M CA -0.446 54.851 55.300 -0.005 0.000 1.172 70 M CB 0.392 32.955 32.600 -0.063 0.000 1.467 70 M HN 0.648 nan 8.290 nan 0.000 0.454 71 D N 2.739 123.148 120.400 0.015 0.000 2.352 71 D HA 0.152 4.790 4.640 -0.004 0.000 0.245 71 D C 0.967 177.282 176.300 0.025 0.000 1.224 71 D CA -0.103 53.904 54.000 0.011 0.000 0.879 71 D CB 0.537 41.356 40.800 0.032 0.000 1.057 71 D HN 0.496 nan 8.370 nan 0.000 0.491 72 L N 4.074 125.276 121.223 -0.034 0.000 2.013 72 L HA -0.262 4.075 4.340 -0.004 0.000 0.212 72 L C 2.890 179.785 176.870 0.042 0.000 1.073 72 L CA 2.346 57.172 54.840 -0.025 0.000 0.753 72 L CB -0.856 41.138 42.059 -0.108 0.000 0.890 72 L HN 0.411 nan 8.230 nan 0.000 0.432 73 K N 0.269 120.680 120.400 0.018 0.000 2.001 73 K HA -0.134 4.184 4.320 -0.004 0.000 0.208 73 K C 1.923 178.537 176.600 0.023 0.000 1.048 73 K CA 1.657 57.954 56.287 0.016 0.000 0.932 73 K CB -0.895 nan 32.500 nan 0.000 0.715 73 K HN 0.517 nan 8.250 nan 0.000 0.437 74 E N -1.273 118.948 120.200 0.035 0.000 2.216 74 E HA -0.066 4.282 4.350 -0.004 0.000 0.192 74 E C 1.995 178.627 176.600 0.053 0.000 0.988 74 E CA 0.819 57.238 56.400 0.031 0.000 0.834 74 E CB -0.187 29.531 29.700 0.030 0.000 0.772 74 E HN 0.674 nan 8.360 nan 0.000 0.479 75 Y N 1.237 121.534 120.300 -0.006 0.000 2.070 75 Y HA -0.333 4.214 4.550 -0.004 0.000 0.279 75 Y C 2.457 178.355 175.900 -0.003 0.000 1.134 75 Y CA 2.509 60.608 58.100 -0.001 0.000 1.113 75 Y CB -0.862 37.597 38.460 -0.002 0.000 0.981 75 Y HN 0.042 nan 8.280 nan 0.000 0.487 76 F N 1.265 121.143 119.950 -0.119 0.000 2.307 76 F HA -0.114 4.410 4.527 -0.004 0.000 0.301 76 F C 2.301 177.986 175.800 -0.191 0.000 1.076 76 F CA 2.085 59.964 58.000 -0.201 0.000 1.383 76 F CB -1.346 37.668 39.000 0.024 0.000 1.055 76 F HN 0.344 nan 8.300 nan 0.000 0.526 77 R N 0.084 120.504 120.500 -0.132 0.000 2.082 77 R HA -0.127 4.211 4.340 -0.004 0.000 0.218 77 R C 2.134 178.352 176.300 -0.137 0.000 1.171 77 R CA 1.568 57.608 56.100 -0.100 0.000 0.914 77 R CB -1.382 28.885 30.300 -0.054 0.000 0.806 77 R HN 0.480 nan 8.270 nan 0.000 0.453 78 E N 0.285 120.407 120.200 -0.129 0.000 2.301 78 E HA -0.161 4.186 4.350 -0.004 0.000 0.202 78 E C 0.590 177.099 176.600 -0.151 0.000 1.017 78 E CA 1.243 57.576 56.400 -0.111 0.000 0.831 78 E CB -0.106 29.551 29.700 -0.072 0.000 0.742 78 E HN 0.327 nan 8.360 nan 0.000 0.491 83 P HA 0.191 nan 4.420 nan 0.000 0.272 83 P C 0.934 178.229 177.300 -0.008 0.000 1.223 83 P CA -0.373 62.721 63.100 -0.010 0.000 0.784 83 P CB 1.583 33.280 31.700 -0.005 0.000 0.923 84 E N 1.320 121.519 120.200 -0.001 0.000 2.136 84 E HA -0.235 4.112 4.350 -0.004 0.000 0.202 84 E C 1.498 178.107 176.600 0.014 0.000 1.019 84 E CA 1.430 57.834 56.400 0.008 0.000 0.819 84 E CB -0.180 29.527 29.700 0.012 0.000 0.739 84 E HN 0.486 nan 8.360 nan 0.000 0.458 85 I N 0.636 121.213 120.570 0.012 0.000 2.567 85 I HA -0.234 3.933 4.170 -0.004 0.000 0.257 85 I C 2.314 178.442 176.117 0.018 0.000 1.184 85 I CA 0.476 61.786 61.300 0.017 0.000 1.451 85 I CB -0.120 37.888 38.000 0.013 0.000 1.089 85 I HN 0.143 nan 8.210 nan 0.000 0.441 86 L N 0.261 121.490 121.223 0.010 0.000 2.131 86 L HA -0.225 4.112 4.340 -0.004 0.000 0.210 86 L C 2.385 179.270 176.870 0.025 0.000 1.092 86 L CA 1.842 56.688 54.840 0.009 0.000 0.759 86 L CB -0.935 41.117 42.059 -0.011 0.000 0.903 86 L HN 0.421 nan 8.230 nan 0.000 0.435 87 Q N -0.972 118.848 119.800 0.034 0.000 2.124 87 Q HA -0.214 4.123 4.340 -0.004 0.000 0.202 87 Q C 1.884 177.941 176.000 0.095 0.000 0.977 87 Q CA 1.376 57.231 55.803 0.086 0.000 0.850 87 Q CB 0.069 28.870 28.738 0.105 0.000 0.901 87 Q HN 0.487 nan 8.270 nan 0.000 0.429 88 E N 0.967 121.205 120.200 0.064 0.000 2.049 88 E HA -0.247 4.100 4.350 -0.004 0.000 0.198 88 E C 1.769 178.401 176.600 0.054 0.000 1.007 88 E CA 1.469 57.902 56.400 0.055 0.000 0.809 88 E CB -0.250 29.473 29.700 0.039 0.000 0.749 88 E HN 0.389 nan 8.360 nan 0.000 0.450 89 K N 0.559 120.988 120.400 0.047 0.000 2.057 89 K HA -0.104 4.213 4.320 -0.004 0.000 0.206 89 K C 2.327 178.962 176.600 0.059 0.000 1.050 89 K CA 1.009 57.322 56.287 0.043 0.000 0.935 89 K CB -0.177 32.343 32.500 0.033 0.000 0.715 89 K HN 0.010 nan 8.250 nan 0.000 0.439 90 I N 0.929 121.548 120.570 0.082 0.000 2.252 90 I HA -0.224 3.943 4.170 -0.004 0.000 0.245 90 I C 2.582 178.771 176.117 0.121 0.000 1.102 90 I CA 1.143 62.513 61.300 0.116 0.000 1.385 90 I CB -0.134 37.964 38.000 0.164 0.000 1.064 90 I HN 0.131 nan 8.210 nan 0.000 0.414 91 R N 0.065 120.634 120.500 0.116 0.000 2.096 91 R HA -0.164 4.173 4.340 -0.004 0.000 0.235 91 R C 2.446 178.777 176.300 0.051 0.000 1.127 91 R CA 1.305 57.455 56.100 0.083 0.000 0.968 91 R CB -0.295 30.054 30.300 0.083 0.000 0.861 91 R HN 0.271 nan 8.270 nan 0.000 0.440 92 R N 1.114 121.637 120.500 0.039 0.000 2.092 92 R HA -0.140 4.198 4.340 -0.004 0.000 0.231 92 R C 1.686 177.971 176.300 -0.024 0.000 1.119 92 R CA 1.600 57.699 56.100 -0.001 0.000 0.970 92 R CB 0.056 30.358 30.300 0.004 0.000 0.864 92 R HN 0.268 nan 8.270 nan 0.000 0.440 93 E N -0.076 120.139 120.200 0.025 0.000 2.077 93 E HA -0.196 4.151 4.350 -0.004 0.000 0.193 93 E C 1.954 178.614 176.600 0.100 0.000 0.989 93 E CA 1.212 57.650 56.400 0.063 0.000 0.800 93 E CB -0.113 29.640 29.700 0.088 0.000 0.746 93 E HN 0.469 nan 8.360 nan 0.000 0.452 94 A N 0.963 123.822 122.820 0.064 0.000 1.858 94 A HA -0.194 4.124 4.320 -0.004 0.000 0.216 94 A C 2.373 179.813 177.584 -0.240 0.000 1.190 94 A CA 1.770 53.804 52.037 -0.005 0.000 0.617 94 A CB -0.607 18.401 19.000 0.014 0.000 0.827 94 A HN 0.126 nan 8.150 nan 0.000 0.443 95 S N -0.783 114.809 115.700 -0.181 0.000 2.382 95 S HA -0.200 4.268 4.470 -0.004 0.000 0.228 95 S C 2.138 176.288 174.600 -0.750 0.000 1.027 95 S CA 1.626 59.570 58.200 -0.427 0.000 0.991 95 S CB -0.312 62.738 63.200 -0.250 0.000 0.823 95 S HN 0.647 nan 8.310 nan 0.000 0.469 96 Q N 1.073 120.637 119.800 -0.393 0.000 2.061 96 Q HA -0.140 4.198 4.340 -0.004 0.000 0.204 96 Q C 1.910 177.789 176.000 -0.202 0.000 0.984 96 Q CA 2.080 57.710 55.803 -0.289 0.000 0.846 96 Q CB -0.393 28.289 28.738 -0.094 0.000 0.902 96 Q HN 0.866 nan 8.270 nan 0.000 0.421 97 W N -0.715 120.454 121.300 -0.218 0.000 2.630 97 W HA 0.087 4.745 4.660 -0.004 0.000 0.271 97 W C 1.233 177.667 176.519 -0.142 0.000 1.244 97 W CA 0.442 57.683 57.345 -0.173 0.000 1.353 97 W CB -0.441 28.925 29.460 -0.155 0.000 1.080 97 W HN 0.168 nan 8.180 nan 0.000 0.594 98 Q N 0.074 119.297 119.800 -0.963 0.000 2.170 98 Q HA -0.152 4.185 4.340 -0.004 0.000 0.203 98 Q C 1.807 177.684 176.000 -0.206 0.000 0.976 98 Q CA 2.684 57.929 55.803 -0.929 0.000 0.858 98 Q CB -0.279 27.976 28.738 -0.804 0.000 0.907 98 Q HN 0.678 nan 8.270 nan 0.000 0.433 99 W N -2.870 118.298 121.300 -0.220 0.000 2.312 99 W HA 0.251 4.908 4.660 -0.004 0.000 0.155 99 W C 0.937 177.429 176.519 -0.045 0.000 0.780 99 W CA -0.315 56.969 57.345 -0.101 0.000 1.051 99 W CB -0.233 29.170 29.460 -0.096 0.000 0.633 99 W HN -0.170 nan 8.180 nan 0.000 0.719 100 K N 1.562 121.433 120.400 -0.883 0.000 2.057 100 K HA -0.024 4.294 4.320 -0.004 0.000 0.207 100 K C 2.057 178.545 176.600 -0.186 0.000 1.049 100 K CA 1.937 57.848 56.287 -0.627 0.000 0.931 100 K CB -0.014 32.017 32.500 -0.783 0.000 0.714 100 K HN 0.134 nan 8.250 nan 0.000 0.440 101 L N -0.081 121.072 121.223 -0.117 0.000 2.298 101 L HA -0.044 4.293 4.340 -0.004 0.000 0.209 101 L C 2.106 179.074 176.870 0.163 0.000 1.084 101 L CA 0.079 54.956 54.840 0.061 0.000 0.816 101 L CB 0.014 42.131 42.059 0.097 0.000 0.967 101 L HN 0.119 nan 8.230 nan 0.000 0.460 102 L N 0.022 121.290 121.223 0.076 0.000 2.202 102 L HA -0.036 4.301 4.340 -0.004 0.000 0.205 102 L C 2.585 179.546 176.870 0.153 0.000 1.083 102 L CA 1.427 56.310 54.840 0.071 0.000 0.790 102 L CB -0.509 41.567 42.059 0.029 0.000 0.942 102 L HN 0.092 nan 8.230 nan 0.000 0.452 103 R N -0.830 119.770 120.500 0.167 0.000 2.092 103 R HA -0.067 4.270 4.340 -0.004 0.000 0.231 103 R C 0.571 176.950 176.300 0.131 0.000 1.119 103 R CA 1.237 57.439 56.100 0.171 0.000 0.970 103 R CB 0.000 30.429 30.300 0.214 0.000 0.864 103 R HN 0.237 nan 8.270 nan 0.000 0.440 104 M N 0.802 120.442 119.600 0.067 0.000 3.043 104 M HA 0.126 4.603 4.480 -0.004 0.000 0.309 104 M C -1.189 175.146 176.300 0.059 0.000 1.202 104 M CA -0.710 54.478 55.300 -0.187 0.000 0.869 104 M CB 0.114 32.493 32.600 -0.370 0.000 1.327 104 M HN 0.040 nan 8.290 nan 0.000 0.524 105 Y N 0.354 120.740 120.300 0.144 0.000 2.411 105 Y HA 0.251 4.798 4.550 -0.004 0.000 0.333 105 Y C 1.493 177.575 175.900 0.304 0.000 1.186 105 Y CA 0.249 58.452 58.100 0.172 0.000 1.381 105 Y CB 1.197 39.731 38.460 0.122 0.000 1.273 105 Y HN 0.536 nan 8.280 nan 0.000 0.546 106 A N 5.355 128.059 122.820 -0.193 0.000 1.978 106 A HA -0.123 4.195 4.320 -0.004 0.000 0.220 106 A C 0.633 178.130 177.584 -0.145 0.000 1.170 106 A CA 1.327 53.269 52.037 -0.158 0.000 0.636 106 A CB -0.319 18.523 19.000 -0.263 0.000 0.810 106 A HN 0.717 nan 8.150 nan 0.000 0.448 107 K N -0.260 120.061 120.400 -0.133 0.000 2.166 107 K HA 0.444 4.761 4.320 -0.004 0.000 0.245 107 K C -2.940 173.786 176.600 0.210 0.000 0.967 107 K CA -2.508 53.818 56.287 0.064 0.000 0.863 107 K CB 1.198 33.763 32.500 0.108 0.000 1.107 107 K HN -0.011 nan 8.250 nan 0.000 0.436 108 P HA 0.017 nan 4.420 nan 0.000 0.275 108 P C -0.860 176.502 177.300 0.104 0.000 1.227 108 P CA -0.182 62.978 63.100 0.099 0.000 0.781 108 P CB 0.747 32.470 31.700 0.039 0.000 0.906 109 T N 0.368 114.977 114.554 0.091 0.000 2.900 109 T HA 0.772 5.119 4.350 -0.004 0.000 0.295 109 T C -0.319 174.399 174.700 0.030 0.000 1.044 109 T CA -0.766 61.365 62.100 0.053 0.000 0.995 109 T CB 0.971 69.869 68.868 0.049 0.000 1.072 109 T HN 0.212 nan 8.240 nan 0.000 0.473 110 I N 1.689 122.263 120.570 0.007 0.000 2.478 110 I HA 0.574 4.741 4.170 -0.004 0.000 0.287 110 I C 0.220 176.359 176.117 0.038 0.000 1.042 110 I CA -1.306 59.996 61.300 0.003 0.000 1.067 110 I CB 1.892 39.876 38.000 -0.027 0.000 1.233 110 I HN 0.954 nan 8.210 nan 0.000 0.431 111 A N 7.237 130.081 122.820 0.041 0.000 2.409 111 A HA 0.543 4.860 4.320 -0.004 0.000 0.267 111 A C -0.203 177.370 177.584 -0.018 0.000 1.127 111 A CA -0.161 51.918 52.037 0.071 0.000 0.795 111 A CB 0.391 19.351 19.000 -0.065 0.000 1.061 111 A HN 0.831 nan 8.150 nan 0.000 0.502 112 M N 4.774 124.433 119.600 0.098 0.000 2.131 112 M HA 0.346 4.823 4.480 -0.004 0.000 0.345 112 M C -1.359 174.928 176.300 -0.022 0.000 1.060 112 M CA -0.385 54.947 55.300 0.053 0.000 1.011 112 M CB 0.366 33.067 32.600 0.168 0.000 1.328 112 M HN 0.340 nan 8.290 nan 0.000 0.396 113 V N 6.173 125.895 119.914 -0.320 0.000 2.338 113 V HA 0.083 4.200 4.120 -0.004 0.000 0.255 113 V C 1.158 177.126 176.094 -0.210 0.000 1.082 113 V CA -0.352 61.601 62.300 -0.578 0.000 0.951 113 V CB -0.442 30.890 31.823 -0.818 0.000 1.102 113 V HN 0.871 nan 8.190 nan 0.000 0.489 114 N N 3.665 122.357 118.700 -0.014 0.000 2.446 114 N HA 0.093 4.830 4.740 -0.004 0.000 0.179 114 N C 0.678 176.118 175.510 -0.117 0.000 1.054 114 N CA 0.988 54.025 53.050 -0.021 0.000 0.905 114 N CB 1.232 39.756 38.487 0.062 0.000 0.973 114 N HN 0.618 nan 8.380 nan 0.000 0.448 115 G N -0.420 108.287 108.800 -0.156 0.000 2.635 115 G HA2 0.286 4.243 3.960 -0.004 0.000 0.194 115 G HA3 0.286 4.243 3.960 -0.004 0.000 0.194 115 G C -1.775 172.902 174.900 -0.372 0.000 1.198 115 G CA -1.017 43.875 45.100 -0.347 0.000 0.972 115 G HN 0.173 nan 8.290 nan 0.000 0.520 116 W N 0.062 121.319 121.300 -0.073 0.000 2.385 116 W HA 0.404 5.061 4.660 -0.004 0.000 0.336 116 W C 0.435 176.878 176.519 -0.127 0.000 1.351 116 W CA -0.038 57.263 57.345 -0.073 0.000 1.295 116 W CB 0.418 30.026 29.460 0.246 0.000 1.239 116 W HN 0.403 nan 8.180 nan 0.000 0.565 117 C N 7.049 126.182 119.300 -0.278 0.000 2.407 117 C HA 0.634 5.091 4.460 -0.004 0.000 0.328 117 C C -0.908 173.971 174.990 -0.185 0.000 1.137 117 C CA -1.205 57.710 59.018 -0.172 0.000 1.390 117 C CB -1.378 26.040 27.740 -0.536 0.000 1.989 117 C HN 0.526 nan 8.230 nan 0.000 0.432 118 F N 4.301 124.443 119.950 0.320 0.000 2.563 118 F HA 0.759 5.283 4.527 -0.004 0.000 0.316 118 F C 1.126 177.154 175.800 0.381 0.000 1.076 118 F CA 1.021 59.237 58.000 0.360 0.000 0.921 118 F CB 1.989 41.098 39.000 0.183 0.000 1.209 118 F HN 0.992 nan 8.300 nan 0.000 0.462 119 G N 1.701 110.799 108.800 0.497 0.000 2.596 119 G HA2 -0.316 3.642 3.960 -0.004 0.000 0.304 119 G HA3 -0.316 3.642 3.960 -0.004 0.000 0.304 119 G C 1.337 176.411 174.900 0.290 0.000 1.189 119 G CA 0.278 45.533 45.100 0.259 0.000 0.986 119 G HN 1.369 nan 8.290 nan 0.000 0.548 120 G N 0.858 109.773 108.800 0.191 0.000 2.501 120 G HA2 0.225 4.182 3.960 -0.004 0.000 0.220 120 G HA3 0.225 4.182 3.960 -0.004 0.000 0.220 120 G C 1.741 176.780 174.900 0.232 0.000 1.114 120 G CA 1.788 46.980 45.100 0.154 0.000 0.757 120 G HN 1.761 nan 8.290 nan 0.000 0.559 121 G N 0.351 109.362 108.800 0.352 0.000 2.443 121 G HA2 -0.097 3.860 3.960 -0.004 0.000 0.219 121 G HA3 -0.097 3.860 3.960 -0.004 0.000 0.219 121 G C 1.418 176.594 174.900 0.460 0.000 1.131 121 G CA 0.387 45.728 45.100 0.401 0.000 0.775 121 G HN 0.343 nan 8.290 nan 0.000 0.547 122 F N 1.890 121.981 119.950 0.235 0.000 2.202 122 F HA -0.018 4.506 4.527 -0.005 0.000 0.301 122 F C 2.931 178.799 175.800 0.114 0.000 1.082 122 F CA 0.661 58.765 58.000 0.173 0.000 1.313 122 F CB -0.484 38.591 39.000 0.125 0.000 1.024 122 F HN 0.250 nan 8.300 nan 0.000 0.495 123 A N 0.856 123.822 122.820 0.243 0.000 1.851 123 A HA -0.149 4.169 4.320 -0.004 0.000 0.216 123 A C -0.021 177.627 177.584 0.106 0.000 1.195 123 A CA 1.837 53.941 52.037 0.112 0.000 0.622 123 A CB -2.140 16.897 19.000 0.060 0.000 0.831 123 A HN 0.235 nan 8.150 nan 0.000 0.444 124 P HA -0.111 nan 4.420 nan 0.000 0.221 124 P C 1.646 179.105 177.300 0.266 0.000 1.150 124 P CA 0.981 64.139 63.100 0.098 0.000 0.800 124 P CB -0.197 31.499 31.700 -0.008 0.000 0.787 125 L N 0.190 121.616 121.223 0.339 0.000 2.012 125 L HA -0.127 4.211 4.340 -0.004 0.000 0.210 125 L C 2.178 179.076 176.870 0.046 0.000 1.073 125 L CA 2.045 56.964 54.840 0.131 0.000 0.748 125 L CB -1.241 40.730 42.059 -0.147 0.000 0.891 125 L HN -0.207 nan 8.230 nan 0.000 0.431 126 V N -0.349 119.605 119.914 0.067 0.000 2.878 126 V HA 0.010 4.127 4.120 -0.004 0.000 0.250 126 V C 2.689 178.828 176.094 0.076 0.000 1.075 126 V CA 0.959 63.290 62.300 0.052 0.000 1.096 126 V CB -0.724 31.134 31.823 0.058 0.000 0.724 126 V HN 0.577 nan 8.190 nan 0.000 0.467 127 A N -0.925 121.956 122.820 0.103 0.000 1.902 127 A HA -0.201 4.116 4.320 -0.004 0.000 0.217 127 A C 1.450 179.105 177.584 0.118 0.000 1.181 127 A CA 1.093 53.206 52.037 0.127 0.000 0.623 127 A CB -0.874 18.219 19.000 0.156 0.000 0.818 127 A HN 0.540 nan 8.150 nan 0.000 0.443 128 C N 1.592 120.959 119.300 0.112 0.000 2.538 128 C HA 0.033 4.491 4.460 -0.004 0.000 0.408 128 C C 1.408 176.443 174.990 0.076 0.000 1.421 128 C CA -0.185 58.890 59.018 0.095 0.000 1.642 128 C CB -0.735 27.066 27.740 0.102 0.000 2.553 128 C HN 0.606 nan 8.230 nan 0.000 0.604 129 D N 1.685 122.134 120.400 0.081 0.000 2.103 129 D HA -0.087 4.551 4.640 -0.004 0.000 0.190 129 D C 0.632 176.948 176.300 0.028 0.000 0.997 129 D CA 1.494 55.536 54.000 0.071 0.000 0.833 129 D CB 0.038 40.885 40.800 0.078 0.000 0.961 129 D HN 0.540 nan 8.370 nan 0.000 0.447 130 L N -0.861 120.366 121.223 0.008 0.000 2.301 130 L HA 0.696 5.033 4.340 -0.004 0.000 0.264 130 L C -0.531 176.318 176.870 -0.035 0.000 1.016 130 L CA -1.065 53.761 54.840 -0.022 0.000 0.821 130 L CB 2.179 44.221 42.059 -0.028 0.000 1.346 130 L HN -0.111 nan 8.230 nan 0.000 0.429 131 A N 1.773 124.556 122.820 -0.061 0.000 2.488 131 A HA 0.759 5.076 4.320 -0.004 0.000 0.295 131 A C -1.272 176.259 177.584 -0.089 0.000 1.045 131 A CA -0.413 51.570 52.037 -0.091 0.000 0.703 131 A CB 1.381 20.294 19.000 -0.144 0.000 1.271 131 A HN 0.435 nan 8.150 nan 0.000 0.400 132 I N 1.557 122.078 120.570 -0.081 0.000 2.493 132 I HA 0.568 4.735 4.170 -0.004 0.000 0.298 132 I C 0.329 176.394 176.117 -0.087 0.000 0.998 132 I CA -0.456 60.804 61.300 -0.067 0.000 1.137 132 I CB 0.945 38.925 38.000 -0.034 0.000 1.310 132 I HN 0.939 nan 8.210 nan 0.000 0.445 133 C N 2.726 121.989 119.300 -0.062 0.000 2.848 133 C HA 0.942 5.400 4.460 -0.004 0.000 0.317 133 C C 0.379 175.347 174.990 -0.036 0.000 1.260 133 C CA -0.736 58.250 59.018 -0.052 0.000 1.656 133 C CB 1.249 29.024 27.740 0.058 0.000 2.174 133 C HN 0.929 nan 8.230 nan 0.000 0.479 134 A N 1.216 124.002 122.820 -0.057 0.000 2.340 134 A HA 0.430 4.747 4.320 -0.004 0.000 0.268 134 A C 0.943 178.505 177.584 -0.037 0.000 1.100 134 A CA -0.045 51.959 52.037 -0.054 0.000 0.803 134 A CB 0.170 19.120 19.000 -0.084 0.000 1.043 134 A HN 0.942 nan 8.150 nan 0.000 0.488 135 D N 1.231 121.615 120.400 -0.028 0.000 2.190 135 D HA -0.149 4.488 4.640 -0.004 0.000 0.200 135 D C 1.241 177.519 176.300 -0.038 0.000 0.992 135 D CA 1.876 55.867 54.000 -0.015 0.000 0.854 135 D CB 0.046 40.837 40.800 -0.014 0.000 0.936 135 D HN 0.743 nan 8.370 nan 0.000 0.462 136 E N 0.238 120.388 120.200 -0.083 0.000 2.435 136 E HA 0.158 4.506 4.350 -0.004 0.000 0.195 136 E C 0.533 176.986 176.600 -0.246 0.000 1.029 136 E CA 0.090 56.406 56.400 -0.140 0.000 0.865 136 E CB 0.053 29.667 29.700 -0.145 0.000 0.833 136 E HN 0.183 nan 8.360 nan 0.000 0.510 137 A N 0.811 123.485 122.820 -0.244 0.000 2.498 137 A HA 0.274 4.592 4.320 -0.004 0.000 0.239 137 A C 0.142 177.472 177.584 -0.424 0.000 1.068 137 A CA 0.128 51.909 52.037 -0.427 0.000 0.766 137 A CB 0.297 19.012 19.000 -0.475 0.000 1.003 137 A HN 0.031 nan 8.150 nan 0.000 0.497 138 T N 2.534 116.719 114.554 -0.615 0.000 2.807 138 T HA 0.608 4.955 4.350 -0.004 0.000 0.279 138 T C -0.845 173.420 174.700 -0.725 0.000 0.993 138 T CA 0.087 61.935 62.100 -0.420 0.000 0.970 138 T CB 0.425 69.214 68.868 -0.133 0.000 0.950 138 T HN 0.358 nan 8.240 nan 0.000 0.441 139 F N 1.036 120.545 119.950 -0.735 0.000 2.522 139 F HA 0.795 5.320 4.527 -0.004 0.000 0.324 139 F C 0.829 176.118 175.800 -0.852 0.000 1.077 139 F CA -0.571 56.862 58.000 -0.944 0.000 0.944 139 F CB 2.385 40.530 39.000 -1.426 0.000 1.175 139 F HN 0.774 nan 8.300 nan 0.000 0.468 140 G N 1.456 110.067 108.800 -0.315 0.000 2.702 140 G HA2 0.520 4.478 3.960 -0.004 0.000 0.296 140 G HA3 0.520 4.478 3.960 -0.004 0.000 0.296 140 G C -1.983 173.032 174.900 0.193 0.000 1.463 140 G CA -0.854 44.278 45.100 0.054 0.000 0.890 140 G HN 0.556 nan 8.290 nan 0.000 0.534 141 L N 2.522 123.797 121.223 0.087 0.000 2.512 141 L HA 0.219 4.556 4.340 -0.004 0.000 0.247 141 L C 1.767 178.710 176.870 0.121 0.000 1.204 141 L CA -0.389 54.429 54.840 -0.037 0.000 1.153 141 L CB 0.975 42.919 42.059 -0.191 0.000 1.415 141 L HN 0.663 nan 8.230 nan 0.000 0.406 142 S N -1.660 114.186 115.700 0.243 0.000 2.603 142 S HA -0.081 4.386 4.470 -0.004 0.000 0.229 142 S C 1.399 176.128 174.600 0.216 0.000 0.972 142 S CA 0.181 58.528 58.200 0.245 0.000 0.935 142 S CB -0.060 63.326 63.200 0.310 0.000 0.769 142 S HN 0.578 nan 8.310 nan 0.000 0.536 143 E N 1.476 121.759 120.200 0.139 0.000 2.070 143 E HA -0.140 4.208 4.350 -0.004 0.000 0.197 143 E C 1.737 178.400 176.600 0.104 0.000 1.004 143 E CA 1.333 57.798 56.400 0.108 0.000 0.805 143 E CB -0.474 29.245 29.700 0.033 0.000 0.744 143 E HN 0.567 nan 8.360 nan 0.000 0.451 144 I N 1.314 121.919 120.570 0.059 0.000 2.264 144 I HA -0.273 3.894 4.170 -0.004 0.000 0.248 144 I C 1.255 177.385 176.117 0.021 0.000 1.111 144 I CA 1.541 62.857 61.300 0.027 0.000 1.382 144 I CB -0.210 37.788 38.000 -0.003 0.000 1.060 144 I HN 0.065 nan 8.210 nan 0.000 0.418 145 N N -0.785 117.929 118.700 0.022 0.000 2.396 145 N HA -0.134 4.603 4.740 -0.004 0.000 0.180 145 N C 1.445 176.866 175.510 -0.148 0.000 1.028 145 N CA 1.024 54.038 53.050 -0.059 0.000 0.893 145 N CB -0.288 38.154 38.487 -0.076 0.000 0.967 145 N HN 0.489 nan 8.380 nan 0.000 0.440 146 Y N 0.037 120.325 120.300 -0.019 0.000 2.511 146 Y HA 0.190 4.738 4.550 -0.004 0.000 0.279 146 Y C 1.541 177.432 175.900 -0.015 0.000 1.157 146 Y CA 0.329 58.416 58.100 -0.021 0.000 1.300 146 Y CB 0.312 38.757 38.460 -0.024 0.000 1.052 146 Y HN 0.117 nan 8.280 nan 0.000 0.529 147 G N 1.335 110.191 108.800 0.094 0.000 2.132 147 G HA2 -0.263 3.694 3.960 -0.004 0.000 0.228 147 G HA3 -0.263 3.694 3.960 -0.004 0.000 0.228 147 G C -0.073 174.859 174.900 0.054 0.000 1.000 147 G CA 0.239 45.371 45.100 0.053 0.000 0.693 147 G HN 0.431 nan 8.290 nan 0.000 0.515 148 I N -2.699 117.907 120.570 0.060 0.000 2.730 148 I HA 0.828 4.995 4.170 -0.004 0.000 0.298 148 I C -2.333 173.792 176.117 0.015 0.000 1.089 148 I CA -3.269 58.049 61.300 0.029 0.000 1.041 148 I CB 2.373 40.383 38.000 0.016 0.000 1.235 148 I HN -0.096 nan 8.210 nan 0.000 0.423 149 P HA 0.283 nan 4.420 nan 0.000 0.272 149 P C -2.659 174.628 177.300 -0.022 0.000 1.240 149 P CA -1.428 61.663 63.100 -0.014 0.000 0.791 149 P CB -0.601 31.088 31.700 -0.019 0.000 0.978 150 P HA 0.103 nan 4.420 nan 0.000 0.263 150 P C 0.479 177.751 177.300 -0.045 0.000 1.195 150 P CA 0.702 63.775 63.100 -0.044 0.000 0.762 150 P CB -0.004 31.655 31.700 -0.067 0.000 0.799 151 G N 2.417 111.189 108.800 -0.046 0.000 2.531 151 G HA2 0.292 4.249 3.960 -0.004 0.000 0.313 151 G HA3 0.292 4.249 3.960 -0.004 0.000 0.313 151 G C 0.148 175.023 174.900 -0.041 0.000 1.238 151 G CA -0.320 44.750 45.100 -0.050 0.000 0.994 151 G HN 0.677 nan 8.290 nan 0.000 0.493 152 N N -2.181 116.503 118.700 -0.028 0.000 1.202 152 N HA -0.224 4.514 4.740 -0.004 0.000 0.108 152 N C 0.614 176.082 175.510 -0.071 0.000 0.816 152 N CA 1.015 54.067 53.050 0.003 0.000 0.848 152 N CB -0.745 37.767 38.487 0.042 0.000 0.972 152 N HN 0.254 nan 8.380 nan 0.000 0.645 153 L N 1.772 122.913 121.223 -0.137 0.000 2.685 153 L HA 0.127 4.464 4.340 -0.004 0.000 0.233 153 L C 1.999 178.771 176.870 -0.164 0.000 1.173 153 L CA 0.266 54.926 54.840 -0.299 0.000 0.961 153 L CB -0.618 40.995 42.059 -0.744 0.000 1.217 153 L HN 0.355 nan 8.230 nan 0.000 0.478 154 V N -0.162 119.710 119.914 -0.071 0.000 2.252 154 V HA -0.318 3.800 4.120 -0.004 0.000 0.249 154 V C 2.491 178.560 176.094 -0.043 0.000 1.056 154 V CA 2.174 64.466 62.300 -0.013 0.000 1.022 154 V CB -0.439 31.372 31.823 -0.020 0.000 0.641 154 V HN 0.467 nan 8.190 nan 0.000 0.445 155 S N -0.965 114.691 115.700 -0.073 0.000 2.402 155 S HA -0.189 4.278 4.470 -0.004 0.000 0.229 155 S C 1.995 176.556 174.600 -0.064 0.000 1.021 155 S CA 1.574 59.733 58.200 -0.070 0.000 0.974 155 S CB -0.254 62.903 63.200 -0.071 0.000 0.800 155 S HN 0.513 nan 8.310 nan 0.000 0.484 156 K N 2.288 122.630 120.400 -0.096 0.000 2.103 156 K HA 0.194 4.511 4.320 -0.004 0.000 0.204 156 K C 1.969 178.528 176.600 -0.068 0.000 1.052 156 K CA 1.192 57.416 56.287 -0.105 0.000 0.945 156 K CB -0.712 31.676 32.500 -0.186 0.000 0.722 156 K HN 0.190 nan 8.250 nan 0.000 0.443 157 A N 0.830 123.621 122.820 -0.049 0.000 1.883 157 A HA -0.194 4.123 4.320 -0.004 0.000 0.217 157 A C 2.124 179.751 177.584 0.072 0.000 1.186 157 A CA 1.981 54.034 52.037 0.026 0.000 0.624 157 A CB -0.531 18.532 19.000 0.105 0.000 0.822 157 A HN 0.289 nan 8.150 nan 0.000 0.444 158 M N -0.480 119.169 119.600 0.081 0.000 2.065 158 M HA -0.144 4.333 4.480 -0.004 0.000 0.259 158 M C 2.571 178.892 176.300 0.034 0.000 1.069 158 M CA 1.712 57.060 55.300 0.079 0.000 1.110 158 M CB -1.660 30.960 32.600 0.034 0.000 1.328 158 M HN 0.495 nan 8.290 nan 0.000 0.405 159 A N 0.257 123.080 122.820 0.005 0.000 1.948 159 A HA -0.208 4.110 4.320 -0.004 0.000 0.220 159 A C 1.827 179.419 177.584 0.013 0.000 1.177 159 A CA 2.151 54.190 52.037 0.004 0.000 0.636 159 A CB -0.832 18.160 19.000 -0.012 0.000 0.815 159 A HN 0.447 nan 8.150 nan 0.000 0.449 160 D N -1.184 119.221 120.400 0.008 0.000 2.264 160 D HA -0.067 4.570 4.640 -0.004 0.000 0.208 160 D C 1.975 178.298 176.300 0.038 0.000 0.966 160 D CA 1.923 55.934 54.000 0.019 0.000 0.864 160 D CB -0.072 40.737 40.800 0.015 0.000 0.933 160 D HN 0.685 nan 8.370 nan 0.000 0.499 161 T N -3.763 110.811 114.554 0.033 0.000 2.980 161 T HA 0.243 4.590 4.350 -0.004 0.000 0.252 161 T C 0.512 175.215 174.700 0.006 0.000 0.962 161 T CA -0.283 61.831 62.100 0.023 0.000 0.932 161 T CB 0.499 69.374 68.868 0.013 0.000 1.188 161 T HN -0.176 nan 8.240 nan 0.000 0.500 162 V N 2.135 122.057 119.914 0.013 0.000 2.495 162 V HA 0.760 4.877 4.120 -0.004 0.000 0.298 162 V C 1.083 177.188 176.094 0.020 0.000 1.031 162 V CA -1.065 61.235 62.300 -0.001 0.000 0.871 162 V CB 1.173 32.992 31.823 -0.007 0.000 0.988 162 V HN 0.577 nan 8.190 nan 0.000 0.432 163 G N 1.139 109.950 108.800 0.019 0.000 2.568 163 G HA2 -0.056 3.901 3.960 -0.004 0.000 0.231 163 G HA3 -0.056 3.901 3.960 -0.004 0.000 0.231 163 G C 0.731 175.676 174.900 0.076 0.000 1.261 163 G CA 0.695 45.824 45.100 0.048 0.000 0.855 163 G HN 1.061 nan 8.290 nan 0.000 0.576 164 H N 1.064 120.133 119.070 -0.001 0.000 2.289 164 H HA -0.117 4.437 4.556 -0.004 0.000 0.296 164 H C 2.641 177.973 175.328 0.006 0.000 1.091 164 H CA 2.254 58.303 56.048 0.001 0.000 1.274 164 H CB 0.252 30.012 29.762 -0.004 0.000 1.364 164 H HN 0.387 nan 8.280 nan 0.000 0.490 165 R N 0.227 120.799 120.500 0.120 0.000 2.073 165 R HA -0.071 4.267 4.340 -0.004 0.000 0.229 165 R C 2.471 178.769 176.300 -0.002 0.000 1.120 165 R CA 1.456 57.584 56.100 0.047 0.000 0.967 165 R CB -0.466 29.862 30.300 0.046 0.000 0.862 165 R HN 0.616 nan 8.270 nan 0.000 0.436 166 Q N -0.030 119.775 119.800 0.007 0.000 2.079 166 Q HA -0.055 4.282 4.340 -0.004 0.000 0.200 166 Q C 2.161 178.236 176.000 0.125 0.000 0.974 166 Q CA 1.614 57.442 55.803 0.041 0.000 0.840 166 Q CB 0.010 28.777 28.738 0.049 0.000 0.898 166 Q HN 0.211 nan 8.270 nan 0.000 0.430 167 S N 0.960 116.693 115.700 0.054 0.000 2.368 167 S HA -0.095 4.372 4.470 -0.004 0.000 0.225 167 S C 1.945 176.551 174.600 0.010 0.000 1.030 167 S CA 0.866 59.097 58.200 0.050 0.000 0.999 167 S CB -0.189 62.999 63.200 -0.019 0.000 0.844 167 S HN 0.259 nan 8.310 nan 0.000 0.459 168 L N -0.203 120.972 121.223 -0.080 0.000 2.083 168 L HA -0.136 4.202 4.340 -0.004 0.000 0.209 168 L C 2.274 179.108 176.870 -0.059 0.000 1.083 168 L CA 1.456 56.234 54.840 -0.102 0.000 0.752 168 L CB -0.507 41.450 42.059 -0.171 0.000 0.899 168 L HN 0.348 nan 8.230 nan 0.000 0.433 169 Y N -0.311 119.876 120.300 -0.189 0.000 2.070 169 Y HA -0.380 4.167 4.550 -0.004 0.000 0.280 169 Y C 2.507 178.219 175.900 -0.313 0.000 1.148 169 Y CA 1.984 59.903 58.100 -0.302 0.000 1.125 169 Y CB -0.416 37.756 38.460 -0.480 0.000 0.975 169 Y HN 0.031 nan 8.280 nan 0.000 0.492 170 Y N -0.179 120.154 120.300 0.056 0.000 2.224 170 Y HA -0.240 4.307 4.550 -0.004 0.000 0.289 170 Y C 2.382 178.254 175.900 -0.046 0.000 1.146 170 Y CA 1.697 59.811 58.100 0.024 0.000 1.182 170 Y CB -0.650 37.888 38.460 0.130 0.000 0.983 170 Y HN 0.174 nan 8.280 nan 0.000 0.524 171 I N -0.963 119.633 120.570 0.044 0.000 2.286 171 I HA -0.306 3.861 4.170 -0.004 0.000 0.245 171 I C 2.155 178.237 176.117 -0.057 0.000 1.104 171 I CA 1.431 62.718 61.300 -0.021 0.000 1.397 171 I CB -0.274 37.698 38.000 -0.047 0.000 1.072 171 I HN 0.216 nan 8.210 nan 0.000 0.417 172 M N -0.241 119.297 119.600 -0.104 0.000 2.236 172 M HA -0.109 4.369 4.480 -0.004 0.000 0.266 172 M C 2.341 178.550 176.300 -0.153 0.000 1.070 172 M CA 1.947 57.176 55.300 -0.119 0.000 1.137 172 M CB -0.453 32.072 32.600 -0.125 0.000 1.378 172 M HN 0.349 nan 8.290 nan 0.000 0.426 173 T N -3.044 111.353 114.554 -0.261 0.000 3.043 173 T HA 0.193 4.540 4.350 -0.004 0.000 0.263 173 T C 1.622 176.258 174.700 -0.107 0.000 1.094 173 T CA 0.723 62.666 62.100 -0.263 0.000 1.127 173 T CB -0.360 68.189 68.868 -0.531 0.000 0.905 173 T HN 0.579 nan 8.240 nan 0.000 0.490 174 G N 1.863 110.646 108.800 -0.027 0.000 2.187 174 G HA2 -0.307 3.651 3.960 -0.004 0.000 0.261 174 G HA3 -0.307 3.651 3.960 -0.004 0.000 0.261 174 G C 0.012 175.018 174.900 0.177 0.000 1.000 174 G CA 0.478 45.632 45.100 0.090 0.000 0.718 174 G HN 0.685 nan 8.290 nan 0.000 0.519 175 K N 1.138 121.648 120.400 0.183 0.000 2.355 175 K HA 0.424 4.741 4.320 -0.004 0.000 0.270 175 K C 1.317 178.214 176.600 0.494 0.000 1.003 175 K CA 0.514 56.978 56.287 0.295 0.000 0.957 175 K CB 0.491 33.138 32.500 0.244 0.000 0.939 175 K HN 0.385 nan 8.250 nan 0.000 0.482 176 T N -0.387 114.402 114.554 0.392 0.000 2.849 176 T HA 0.556 4.904 4.350 -0.004 0.000 0.284 176 T C -0.238 174.705 174.700 0.405 0.000 1.004 176 T CA -0.719 61.567 62.100 0.310 0.000 1.021 176 T CB 0.223 69.247 68.868 0.260 0.000 1.013 176 T HN 0.484 nan 8.240 nan 0.000 0.527 177 F N -2.016 118.027 119.950 0.155 0.000 2.641 177 F HA 0.765 5.290 4.527 -0.004 0.000 0.308 177 F C -0.061 175.821 175.800 0.137 0.000 1.105 177 F CA -1.323 56.732 58.000 0.092 0.000 0.964 177 F CB 0.812 39.735 39.000 -0.129 0.000 1.294 177 F HN 0.912 nan 8.300 nan 0.000 0.442 178 G N 0.366 109.333 108.800 0.278 0.000 2.537 178 G HA2 0.435 4.393 3.960 -0.004 0.000 0.297 178 G HA3 0.435 4.393 3.960 -0.004 0.000 0.297 178 G C 0.677 175.724 174.900 0.245 0.000 1.310 178 G CA -0.550 44.660 45.100 0.184 0.000 1.027 178 G HN 1.165 nan 8.290 nan 0.000 0.505 179 G N -1.125 107.781 108.800 0.177 0.000 2.418 179 G HA2 -0.151 3.806 3.960 -0.004 0.000 0.217 179 G HA3 -0.151 3.806 3.960 -0.004 0.000 0.217 179 G C 1.637 176.577 174.900 0.067 0.000 1.158 179 G CA 0.932 46.142 45.100 0.182 0.000 0.771 179 G HN 0.447 nan 8.290 nan 0.000 0.545 180 Q N 0.492 120.321 119.800 0.049 0.000 2.061 180 Q HA -0.092 4.246 4.340 -0.004 0.000 0.204 180 Q C 2.640 178.641 176.000 0.002 0.000 0.984 180 Q CA 1.107 56.920 55.803 0.016 0.000 0.846 180 Q CB -0.291 28.459 28.738 0.019 0.000 0.902 180 Q HN 0.367 nan 8.270 nan 0.000 0.421 181 K N 0.337 120.759 120.400 0.038 0.000 2.097 181 K HA -0.047 4.270 4.320 -0.004 0.000 0.206 181 K C 2.041 178.574 176.600 -0.112 0.000 1.049 181 K CA 1.023 57.304 56.287 -0.010 0.000 0.933 181 K CB -0.329 32.204 32.500 0.055 0.000 0.717 181 K HN 0.164 nan 8.250 nan 0.000 0.442 182 A N 1.699 124.483 122.820 -0.060 0.000 1.883 182 A HA -0.145 4.172 4.320 -0.004 0.000 0.217 182 A C 2.450 179.897 177.584 -0.229 0.000 1.186 182 A CA 2.226 54.117 52.037 -0.244 0.000 0.624 182 A CB -0.619 18.019 19.000 -0.602 0.000 0.822 182 A HN 0.324 nan 8.150 nan 0.000 0.444 183 A N -0.276 122.455 122.820 -0.149 0.000 1.873 183 A HA -0.143 4.175 4.320 -0.004 0.000 0.215 183 A C 1.889 179.413 177.584 -0.099 0.000 1.186 183 A CA 1.589 53.559 52.037 -0.113 0.000 0.616 183 A CB -0.582 18.374 19.000 -0.074 0.000 0.823 183 A HN 0.632 nan 8.150 nan 0.000 0.442 184 E N -0.147 120.000 120.200 -0.089 0.000 2.085 184 E HA -0.240 4.107 4.350 -0.004 0.000 0.194 184 E C 2.049 178.594 176.600 -0.092 0.000 0.994 184 E CA 1.723 58.077 56.400 -0.077 0.000 0.801 184 E CB -0.408 29.254 29.700 -0.063 0.000 0.743 184 E HN 0.902 nan 8.360 nan 0.000 0.453 185 M N -1.725 117.793 119.600 -0.136 0.000 2.659 185 M HA 0.222 4.699 4.480 -0.004 0.000 0.243 185 M C 1.240 177.472 176.300 -0.113 0.000 1.111 185 M CA 1.373 56.588 55.300 -0.141 0.000 1.070 185 M CB 0.469 32.930 32.600 -0.232 0.000 1.525 185 M HN 0.149 nan 8.290 nan 0.000 0.517 186 G N 1.512 110.247 108.800 -0.109 0.000 2.176 186 G HA2 -0.286 3.671 3.960 -0.004 0.000 0.253 186 G HA3 -0.286 3.671 3.960 -0.004 0.000 0.253 186 G C 0.421 175.264 174.900 -0.095 0.000 0.979 186 G CA 0.388 45.438 45.100 -0.084 0.000 0.641 186 G HN 0.503 nan 8.290 nan 0.000 0.530 187 L N 0.655 121.792 121.223 -0.143 0.000 2.141 187 L HA 0.450 4.788 4.340 -0.004 0.000 0.209 187 L C 1.484 178.246 176.870 -0.180 0.000 1.094 187 L CA 2.271 57.017 54.840 -0.156 0.000 0.763 187 L CB 0.044 41.960 42.059 -0.238 0.000 0.908 187 L HN 0.979 nan 8.230 nan 0.000 0.437 188 V N -4.813 114.989 119.914 -0.187 0.000 3.141 188 V HA 0.484 4.602 4.120 -0.004 0.000 0.312 188 V C 0.632 176.659 176.094 -0.110 0.000 1.157 188 V CA -0.580 61.626 62.300 -0.155 0.000 1.041 188 V CB 1.442 33.160 31.823 -0.175 0.000 1.071 188 V HN 0.087 nan 8.190 nan 0.000 0.441 189 N N 0.432 119.078 118.700 -0.089 0.000 2.216 189 N HA 0.110 4.847 4.740 -0.004 0.000 0.183 189 N C 0.284 175.755 175.510 -0.065 0.000 1.017 189 N CA 1.410 54.417 53.050 -0.072 0.000 0.861 189 N CB 0.172 38.621 38.487 -0.063 0.000 0.986 189 N HN 0.897 nan 8.380 nan 0.000 0.428 190 E N -0.939 119.222 120.200 -0.065 0.000 2.380 190 E HA 0.291 4.638 4.350 -0.004 0.000 0.281 190 E C -1.814 174.758 176.600 -0.046 0.000 0.999 190 E CA -0.434 55.936 56.400 -0.051 0.000 0.800 190 E CB 1.386 31.062 29.700 -0.040 0.000 1.228 190 E HN -0.090 nan 8.360 nan 0.000 0.436 191 S N 2.282 117.961 115.700 -0.036 0.000 2.473 191 S HA 0.733 5.200 4.470 -0.004 0.000 0.307 191 S C -0.888 173.701 174.600 -0.018 0.000 1.094 191 S CA -0.361 57.825 58.200 -0.022 0.000 1.070 191 S CB 1.099 64.292 63.200 -0.011 0.000 1.019 191 S HN 0.539 nan 8.310 nan 0.000 0.480 192 V N 2.263 122.167 119.914 -0.017 0.000 3.130 192 V HA 0.791 4.908 4.120 -0.004 0.000 0.310 192 V C -3.047 173.037 176.094 -0.017 0.000 1.158 192 V CA -2.920 59.370 62.300 -0.015 0.000 1.029 192 V CB 1.086 32.901 31.823 -0.013 0.000 1.057 192 V HN 0.611 nan 8.190 nan 0.000 0.436 193 P HA 0.107 nan 4.420 nan 0.000 0.266 193 P C 0.749 178.036 177.300 -0.023 0.000 1.195 193 P CA -0.030 63.058 63.100 -0.019 0.000 0.768 193 P CB 0.503 32.194 31.700 -0.014 0.000 0.838 194 L N 4.696 125.900 121.223 -0.032 0.000 2.021 194 L HA -0.274 4.063 4.340 -0.004 0.000 0.215 194 L C 2.087 178.944 176.870 -0.022 0.000 1.074 194 L CA 2.513 57.332 54.840 -0.035 0.000 0.760 194 L CB -1.698 40.332 42.059 -0.048 0.000 0.889 194 L HN 0.456 nan 8.230 nan 0.000 0.433 195 A N -1.728 121.081 122.820 -0.019 0.000 2.131 195 A HA -0.225 4.092 4.320 -0.004 0.000 0.220 195 A C 2.091 179.671 177.584 -0.007 0.000 1.158 195 A CA 1.838 53.867 52.037 -0.013 0.000 0.665 195 A CB -0.436 18.557 19.000 -0.012 0.000 0.795 195 A HN 0.746 nan 8.150 nan 0.000 0.460 196 Q N -1.676 118.121 119.800 -0.006 0.000 2.281 196 Q HA 0.180 4.518 4.340 -0.004 0.000 0.215 196 Q C 1.603 177.607 176.000 0.007 0.000 0.867 196 Q CA -0.147 55.656 55.803 0.000 0.000 0.940 196 Q CB 0.122 28.859 28.738 -0.002 0.000 1.111 196 Q HN 0.544 nan 8.270 nan 0.000 0.513 197 L N 1.486 122.712 121.223 0.005 0.000 1.971 197 L HA -0.228 4.110 4.340 -0.004 0.000 0.215 197 L C 2.401 179.297 176.870 0.043 0.000 1.072 197 L CA 2.003 56.851 54.840 0.014 0.000 0.758 197 L CB -0.374 41.689 42.059 0.006 0.000 0.889 197 L HN 0.077 nan 8.230 nan 0.000 0.433 198 R N -0.461 120.068 120.500 0.048 0.000 2.083 198 R HA -0.227 4.110 4.340 -0.004 0.000 0.237 198 R C 2.227 178.582 176.300 0.092 0.000 1.137 198 R CA 1.935 58.087 56.100 0.086 0.000 0.951 198 R CB -0.283 30.036 30.300 0.033 0.000 0.851 198 R HN 0.777 nan 8.270 nan 0.000 0.434 199 E N -0.609 119.623 120.200 0.053 0.000 2.107 199 E HA -0.111 4.237 4.350 -0.004 0.000 0.191 199 E C 1.887 178.514 176.600 0.045 0.000 0.982 199 E CA 1.198 57.627 56.400 0.049 0.000 0.809 199 E CB -0.265 29.452 29.700 0.028 0.000 0.756 199 E HN 0.123 nan 8.360 nan 0.000 0.459 200 V N 1.846 121.780 119.914 0.033 0.000 2.295 200 V HA -0.266 3.851 4.120 -0.004 0.000 0.246 200 V C 2.394 178.505 176.094 0.028 0.000 1.049 200 V CA 2.328 64.642 62.300 0.022 0.000 1.024 200 V CB -0.833 30.996 31.823 0.010 0.000 0.648 200 V HN 0.425 nan 8.190 nan 0.000 0.447 201 T N 0.266 114.847 114.554 0.046 0.000 2.665 201 T HA -0.197 4.150 4.350 -0.004 0.000 0.268 201 T C 1.808 176.538 174.700 0.051 0.000 1.035 201 T CA 2.010 64.141 62.100 0.050 0.000 1.151 201 T CB -0.315 68.609 68.868 0.094 0.000 0.862 201 T HN 0.342 nan 8.240 nan 0.000 0.438 202 I N 0.573 121.200 120.570 0.095 0.000 2.252 202 I HA -0.144 4.024 4.170 -0.004 0.000 0.245 202 I C 2.766 178.913 176.117 0.050 0.000 1.102 202 I CA 1.288 62.646 61.300 0.098 0.000 1.385 202 I CB -0.328 37.763 38.000 0.152 0.000 1.064 202 I HN 0.332 nan 8.210 nan 0.000 0.414 203 E N 0.946 121.169 120.200 0.039 0.000 2.058 203 E HA -0.298 4.050 4.350 -0.004 0.000 0.194 203 E C 2.212 178.819 176.600 0.010 0.000 0.997 203 E CA 1.570 57.983 56.400 0.022 0.000 0.801 203 E CB -0.064 29.646 29.700 0.017 0.000 0.746 203 E HN 0.310 nan 8.360 nan 0.000 0.450 204 L N 0.756 121.982 121.223 0.005 0.000 2.017 204 L HA -0.098 4.240 4.340 -0.004 0.000 0.208 204 L C 2.246 179.110 176.870 -0.011 0.000 1.073 204 L CA 2.290 57.126 54.840 -0.007 0.000 0.745 204 L CB -0.803 41.248 42.059 -0.012 0.000 0.894 204 L HN 0.155 nan 8.230 nan 0.000 0.432 205 A N -0.275 122.536 122.820 -0.014 0.000 1.908 205 A HA -0.234 4.083 4.320 -0.004 0.000 0.218 205 A C 2.424 180.001 177.584 -0.011 0.000 1.181 205 A CA 1.896 53.917 52.037 -0.028 0.000 0.627 205 A CB -0.598 18.365 19.000 -0.060 0.000 0.818 205 A HN 0.533 nan 8.150 nan 0.000 0.445 206 R N -0.838 119.664 120.500 0.003 0.000 2.091 206 R HA -0.184 4.153 4.340 -0.004 0.000 0.238 206 R C 2.220 178.521 176.300 0.003 0.000 1.136 206 R CA 1.640 57.745 56.100 0.009 0.000 0.959 206 R CB -0.501 29.810 30.300 0.018 0.000 0.856 206 R HN 0.737 nan 8.270 nan 0.000 0.437 207 N N 0.672 119.371 118.700 -0.002 0.000 2.069 207 N HA -0.138 4.600 4.740 -0.004 0.000 0.191 207 N C 1.721 177.225 175.510 -0.009 0.000 1.031 207 N CA 1.041 54.087 53.050 -0.006 0.000 0.852 207 N CB -0.029 38.452 38.487 -0.010 0.000 1.018 207 N HN 0.108 nan 8.380 nan 0.000 0.423 208 L N 0.072 121.288 121.223 -0.011 0.000 2.093 208 L HA -0.116 4.221 4.340 -0.004 0.000 0.208 208 L C 2.096 178.961 176.870 -0.008 0.000 1.085 208 L CA 0.718 55.551 54.840 -0.012 0.000 0.755 208 L CB -0.453 41.599 42.059 -0.012 0.000 0.904 208 L HN 0.297 nan 8.230 nan 0.000 0.435 209 L N -0.258 120.962 121.223 -0.005 0.000 2.191 209 L HA -0.212 4.126 4.340 -0.004 0.000 0.212 209 L C 2.448 179.318 176.870 -0.000 0.000 1.103 209 L CA 1.015 55.855 54.840 -0.000 0.000 0.769 209 L CB -0.325 41.737 42.059 0.005 0.000 0.908 209 L HN 0.311 nan 8.230 nan 0.000 0.438 210 E N -0.101 120.098 120.200 -0.002 0.000 2.274 210 E HA -0.094 4.253 4.350 -0.004 0.000 0.194 210 E C 0.380 176.976 176.600 -0.006 0.000 0.996 210 E CA 0.353 56.752 56.400 -0.002 0.000 0.840 210 E CB 0.440 30.138 29.700 -0.003 0.000 0.772 210 E HN 0.185 nan 8.360 nan 0.000 0.491 211 K N 1.251 121.646 120.400 -0.010 0.000 2.168 211 K HA 0.062 4.379 4.320 -0.004 0.000 0.258 211 K C 0.115 176.707 176.600 -0.015 0.000 1.010 211 K CA -0.565 55.714 56.287 -0.014 0.000 0.929 211 K CB 0.212 32.700 32.500 -0.019 0.000 0.998 211 K HN -0.016 nan 8.250 nan 0.000 0.479 212 N N 2.766 121.455 118.700 -0.017 0.000 2.438 212 N HA 0.003 4.740 4.740 -0.004 0.000 0.267 212 N C -1.827 173.667 175.510 -0.027 0.000 1.222 212 N CA -1.255 51.783 53.050 -0.019 0.000 0.930 212 N CB 0.778 39.254 38.487 -0.019 0.000 1.083 212 N HN 0.140 nan 8.380 nan 0.000 0.476 213 P HA -0.110 nan 4.420 nan 0.000 0.217 213 P C 1.499 178.765 177.300 -0.056 0.000 1.150 213 P CA 0.622 63.700 63.100 -0.036 0.000 0.832 213 P CB 0.398 32.081 31.700 -0.029 0.000 0.787 214 V N -0.361 119.523 119.914 -0.051 0.000 2.358 214 V HA -0.180 3.938 4.120 -0.004 0.000 0.246 214 V C 2.551 178.602 176.094 -0.071 0.000 1.047 214 V CA 1.575 63.838 62.300 -0.062 0.000 1.035 214 V CB -1.066 30.732 31.823 -0.042 0.000 0.658 214 V HN -0.059 nan 8.190 nan 0.000 0.452 215 V N -0.319 119.563 119.914 -0.054 0.000 2.255 215 V HA -0.307 3.810 4.120 -0.004 0.000 0.247 215 V C 2.346 178.403 176.094 -0.063 0.000 1.051 215 V CA 2.204 64.473 62.300 -0.051 0.000 1.018 215 V CB -0.624 31.178 31.823 -0.035 0.000 0.641 215 V HN 0.458 nan 8.190 nan 0.000 0.445 216 L N -0.125 121.062 121.223 -0.060 0.000 2.021 216 L HA -0.285 4.052 4.340 -0.004 0.000 0.215 216 L C 2.860 179.666 176.870 -0.106 0.000 1.074 216 L CA 2.314 57.117 54.840 -0.062 0.000 0.760 216 L CB -0.418 41.612 42.059 -0.048 0.000 0.889 216 L HN 0.345 nan 8.230 nan 0.000 0.433 217 R N -0.343 120.058 120.500 -0.165 0.000 2.073 217 R HA -0.199 4.138 4.340 -0.004 0.000 0.234 217 R C 2.225 178.286 176.300 -0.399 0.000 1.134 217 R CA 1.528 57.409 56.100 -0.365 0.000 0.952 217 R CB -0.308 29.780 30.300 -0.354 0.000 0.850 217 R HN 0.452 nan 8.270 nan 0.000 0.433 218 A N 0.866 123.570 122.820 -0.194 0.000 1.892 218 A HA -0.183 4.135 4.320 -0.004 0.000 0.218 218 A C 2.388 179.950 177.584 -0.037 0.000 1.188 218 A CA 2.037 54.017 52.037 -0.095 0.000 0.631 218 A CB -0.887 18.069 19.000 -0.073 0.000 0.822 218 A HN 0.579 nan 8.150 nan 0.000 0.447 219 A N 0.742 123.539 122.820 -0.038 0.000 1.855 219 A HA -0.174 4.143 4.320 -0.004 0.000 0.215 219 A C 2.151 179.784 177.584 0.082 0.000 1.191 219 A CA 2.086 54.130 52.037 0.012 0.000 0.613 219 A CB -0.538 18.455 19.000 -0.011 0.000 0.829 219 A HN 0.719 nan 8.150 nan 0.000 0.442 220 K N -0.846 119.588 120.400 0.057 0.000 2.097 220 K HA -0.176 4.141 4.320 -0.004 0.000 0.205 220 K C 1.773 178.550 176.600 0.296 0.000 1.050 220 K CA 1.656 58.034 56.287 0.152 0.000 0.938 220 K CB -0.681 31.885 32.500 0.110 0.000 0.718 220 K HN 0.724 nan 8.250 nan 0.000 0.442 221 H N 0.351 119.498 119.070 0.128 0.000 2.326 221 H HA -0.018 4.535 4.556 -0.004 0.000 0.301 221 H C 2.436 177.872 175.328 0.179 0.000 1.081 221 H CA 0.602 56.735 56.048 0.142 0.000 1.334 221 H CB -0.000 29.834 29.762 0.121 0.000 1.385 221 H HN 0.508 nan 8.280 nan 0.000 0.504 222 G N 0.597 109.582 108.800 0.309 0.000 2.422 222 G HA2 -0.302 3.655 3.960 -0.004 0.000 0.218 222 G HA3 -0.302 3.655 3.960 -0.004 0.000 0.218 222 G C 1.546 176.582 174.900 0.226 0.000 1.146 222 G CA 0.645 45.931 45.100 0.311 0.000 0.769 222 G HN 0.365 nan 8.290 nan 0.000 0.547 223 F N 1.610 121.619 119.950 0.098 0.000 2.069 223 F HA -0.057 4.468 4.527 -0.005 0.000 0.298 223 F C 2.724 178.548 175.800 0.040 0.000 1.113 223 F CA 2.098 60.124 58.000 0.043 0.000 1.214 223 F CB -0.045 38.967 39.000 0.021 0.000 0.978 223 F HN 0.036 nan 8.300 nan 0.000 0.474 224 K N -0.336 120.081 120.400 0.028 0.000 2.097 224 K HA -0.199 4.119 4.320 -0.004 0.000 0.205 224 K C 2.204 178.705 176.600 -0.165 0.000 1.050 224 K CA 1.407 57.656 56.287 -0.063 0.000 0.938 224 K CB -0.275 32.289 32.500 0.107 0.000 0.718 224 K HN 0.120 nan 8.250 nan 0.000 0.442 225 R N 1.529 121.970 120.500 -0.098 0.000 2.092 225 R HA -0.124 4.214 4.340 -0.004 0.000 0.231 225 R C 2.456 178.566 176.300 -0.316 0.000 1.119 225 R CA 1.755 57.721 56.100 -0.224 0.000 0.970 225 R CB -0.889 29.217 30.300 -0.324 0.000 0.864 225 R HN 0.486 nan 8.270 nan 0.000 0.440 226 C N 0.252 119.394 119.300 -0.264 0.000 2.419 226 C HA 0.067 4.524 4.460 -0.004 0.000 0.281 226 C C 2.208 177.007 174.990 -0.317 0.000 1.336 226 C CA 0.435 59.294 59.018 -0.265 0.000 1.770 226 C CB -0.937 26.680 27.740 -0.205 0.000 1.929 226 C HN 0.445 nan 8.230 nan 0.000 0.509 227 R N 1.325 121.585 120.500 -0.399 0.000 2.170 227 R HA -0.137 4.200 4.340 -0.004 0.000 0.242 227 R C 2.055 178.240 176.300 -0.192 0.000 1.145 227 R CA 2.057 57.970 56.100 -0.312 0.000 0.984 227 R CB -0.392 29.715 30.300 -0.322 0.000 0.869 227 R HN 0.747 nan 8.270 nan 0.000 0.455 228 E N -0.266 119.816 120.200 -0.196 0.000 2.442 228 E HA 0.017 4.365 4.350 -0.004 0.000 0.195 228 E C -0.248 176.274 176.600 -0.130 0.000 1.030 228 E CA 0.141 56.453 56.400 -0.148 0.000 0.869 228 E CB 0.319 29.924 29.700 -0.159 0.000 0.857 228 E HN -0.009 nan 8.360 nan 0.000 0.505 229 L N 0.906 122.039 121.223 -0.150 0.000 2.322 229 L HA 0.224 4.561 4.340 -0.004 0.000 0.269 229 L C 0.676 177.518 176.870 -0.046 0.000 1.012 229 L CA -0.679 54.095 54.840 -0.110 0.000 0.815 229 L CB 1.478 43.444 42.059 -0.156 0.000 1.295 229 L HN -0.057 nan 8.230 nan 0.000 0.438 230 T N -2.878 111.687 114.554 0.018 0.000 2.766 230 T HA 0.060 4.407 4.350 -0.004 0.000 0.295 230 T C 1.024 175.816 174.700 0.153 0.000 1.024 230 T CA -0.087 62.084 62.100 0.118 0.000 1.018 230 T CB 0.356 69.293 68.868 0.115 0.000 1.002 230 T HN 0.444 nan 8.240 nan 0.000 0.532 231 W N 0.613 121.910 121.300 -0.005 0.000 2.338 231 W HA 0.008 4.667 4.660 -0.002 0.000 0.304 231 W C 2.574 179.106 176.519 0.022 0.000 1.212 231 W CA 1.156 58.506 57.345 0.007 0.000 1.264 231 W CB -0.511 28.953 29.460 0.007 0.000 1.142 231 W HN 0.771 nan 8.180 nan 0.000 0.512 232 E N -0.098 120.248 120.200 0.243 0.000 2.150 232 E HA -0.191 4.156 4.350 -0.004 0.000 0.193 232 E C 1.896 178.567 176.600 0.119 0.000 0.985 232 E CA 1.148 57.643 56.400 0.160 0.000 0.814 232 E CB -0.476 29.294 29.700 0.118 0.000 0.752 232 E HN 0.544 nan 8.360 nan 0.000 0.466 233 Q N 0.387 120.246 119.800 0.097 0.000 2.123 233 Q HA -0.058 4.280 4.340 -0.004 0.000 0.199 233 Q C 1.919 177.975 176.000 0.093 0.000 0.966 233 Q CA 0.721 56.568 55.803 0.074 0.000 0.845 233 Q CB 0.037 28.794 28.738 0.031 0.000 0.907 233 Q HN 0.172 nan 8.270 nan 0.000 0.439 234 N N 0.727 119.463 118.700 0.060 0.000 2.309 234 N HA -0.162 4.575 4.740 -0.004 0.000 0.182 234 N C 1.483 177.022 175.510 0.049 0.000 1.018 234 N CA 0.782 53.866 53.050 0.056 0.000 0.876 234 N CB -0.014 38.419 38.487 -0.091 0.000 0.972 234 N HN 0.360 nan 8.380 nan 0.000 0.434 235 E N 0.902 121.146 120.200 0.074 0.000 2.070 235 E HA -0.231 4.117 4.350 -0.004 0.000 0.197 235 E C 1.296 178.013 176.600 0.195 0.000 1.004 235 E CA 1.400 57.873 56.400 0.121 0.000 0.805 235 E CB 0.017 29.824 29.700 0.178 0.000 0.744 235 E HN 0.157 nan 8.360 nan 0.000 0.451 236 D N -0.592 119.909 120.400 0.167 0.000 2.075 236 D HA -0.205 4.432 4.640 -0.004 0.000 0.196 236 D C 1.944 178.336 176.300 0.153 0.000 0.985 236 D CA 1.378 55.476 54.000 0.163 0.000 0.834 236 D CB -0.668 40.211 40.800 0.132 0.000 0.987 236 D HN 0.316 nan 8.370 nan 0.000 0.452 237 Y N 0.844 121.165 120.300 0.035 0.000 2.081 237 Y HA -0.228 4.320 4.550 -0.005 0.000 0.280 237 Y C 2.339 178.239 175.900 -0.001 0.000 1.163 237 Y CA 1.866 59.972 58.100 0.011 0.000 1.135 237 Y CB -0.354 38.096 38.460 -0.017 0.000 0.970 237 Y HN 0.015 nan 8.280 nan 0.000 0.498 238 L N -1.361 119.775 121.223 -0.145 0.000 2.141 238 L HA -0.231 4.106 4.340 -0.004 0.000 0.209 238 L C 2.102 178.811 176.870 -0.268 0.000 1.094 238 L CA 1.253 55.918 54.840 -0.293 0.000 0.763 238 L CB -0.639 41.290 42.059 -0.217 0.000 0.908 238 L HN 0.319 nan 8.230 nan 0.000 0.437 239 Y N -0.523 119.711 120.300 -0.110 0.000 2.263 239 Y HA -0.211 4.336 4.550 -0.004 0.000 0.292 239 Y C 2.647 178.484 175.900 -0.106 0.000 1.130 239 Y CA 0.721 58.772 58.100 -0.082 0.000 1.179 239 Y CB -0.193 38.244 38.460 -0.038 0.000 0.998 239 Y HN 0.151 nan 8.280 nan 0.000 0.532 240 A N 0.416 123.252 122.820 0.027 0.000 1.883 240 A HA -0.218 4.100 4.320 -0.004 0.000 0.217 240 A C 2.155 179.665 177.584 -0.124 0.000 1.186 240 A CA 1.715 53.725 52.037 -0.046 0.000 0.624 240 A CB -0.386 18.582 19.000 -0.053 0.000 0.822 240 A HN 0.186 nan 8.150 nan 0.000 0.444 241 K N -0.536 119.695 120.400 -0.280 0.000 2.057 241 K HA -0.120 4.197 4.320 -0.004 0.000 0.207 241 K C 1.898 178.427 176.600 -0.119 0.000 1.049 241 K CA 1.358 57.498 56.287 -0.244 0.000 0.931 241 K CB -1.010 31.267 32.500 -0.372 0.000 0.714 241 K HN 0.498 nan 8.250 nan 0.000 0.440 242 L N 1.891 123.060 121.223 -0.090 0.000 2.017 242 L HA -0.166 4.172 4.340 -0.004 0.000 0.208 242 L C 1.532 178.401 176.870 -0.001 0.000 1.073 242 L CA 2.002 56.825 54.840 -0.029 0.000 0.745 242 L CB -0.537 41.534 42.059 0.019 0.000 0.894 242 L HN 0.049 nan 8.230 nan 0.000 0.432 243 D N -0.898 119.511 120.400 0.015 0.000 2.123 243 D HA -0.211 4.426 4.640 -0.004 0.000 0.200 243 D C 2.073 178.369 176.300 -0.006 0.000 0.976 243 D CA 1.301 55.309 54.000 0.013 0.000 0.831 243 D CB -0.130 40.681 40.800 0.019 0.000 0.974 243 D HN 0.550 nan 8.370 nan 0.000 0.469 244 Q N 0.549 120.338 119.800 -0.019 0.000 2.077 244 Q HA -0.200 4.137 4.340 -0.004 0.000 0.206 244 Q C 2.138 178.125 176.000 -0.020 0.000 0.989 244 Q CA 1.879 57.670 55.803 -0.019 0.000 0.853 244 Q CB -0.158 28.563 28.738 -0.029 0.000 0.907 244 Q HN 0.073 nan 8.270 nan 0.000 0.418 245 S N -0.361 115.322 115.700 -0.029 0.000 2.370 245 S HA -0.170 4.298 4.470 -0.004 0.000 0.226 245 S C 1.846 176.434 174.600 -0.019 0.000 1.033 245 S CA 1.334 59.516 58.200 -0.029 0.000 1.011 245 S CB -0.133 63.045 63.200 -0.036 0.000 0.852 245 S HN 0.402 nan 8.310 nan 0.000 0.457 246 R N 0.027 120.520 120.500 -0.012 0.000 2.092 246 R HA -0.032 4.305 4.340 -0.004 0.000 0.231 246 R C 2.339 178.635 176.300 -0.007 0.000 1.119 246 R CA 1.329 57.425 56.100 -0.006 0.000 0.970 246 R CB -0.629 29.671 30.300 -0.000 0.000 0.864 246 R HN 0.395 nan 8.270 nan 0.000 0.440 247 L N 1.076 122.295 121.223 -0.007 0.000 1.994 247 L HA -0.130 4.207 4.340 -0.004 0.000 0.208 247 L C 1.915 178.781 176.870 -0.007 0.000 1.071 247 L CA 1.750 56.586 54.840 -0.005 0.000 0.745 247 L CB -0.238 41.819 42.059 -0.004 0.000 0.892 247 L HN 0.101 nan 8.230 nan 0.000 0.431 248 L N -0.655 120.563 121.223 -0.010 0.000 2.492 248 L HA 0.031 4.369 4.340 -0.004 0.000 0.223 248 L C 0.811 177.674 176.870 -0.013 0.000 1.132 248 L CA -0.158 54.676 54.840 -0.010 0.000 0.850 248 L CB -0.632 41.419 42.059 -0.012 0.000 0.966 248 L HN 0.387 nan 8.230 nan 0.000 0.454 249 D N 0.000 120.392 120.400 -0.014 0.000 6.856 249 D HA 0.000 4.637 4.640 -0.004 0.000 0.175 249 D CA 0.000 53.991 54.000 -0.015 0.000 0.868 249 D CB 0.000 40.791 40.800 -0.015 0.000 0.688 249 D HN 0.000 nan 8.370 nan 0.000 0.683