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 1nmo_1_D DATA FIRST_RESID 2 DATA SEQUENCE KNTELEQLIN EKLNSAAISD YAPNGLQVEG KETVQKIVTG VTASQALLDE DATA SEQUENCE AVRLGADAVI VHHGYFWKGE SPVIRGXKRN RLKTLLANDI NLYGWHLPLD DATA SEQUENCE AHPELGNNAQ LAALLGITVX GEIEPLVPWG ELTXPVPGLE LASWIEARLG DATA SEQUENCE RKPLWCGDTG PEVVQRVAWC TGGGQSFIDS AARFGVDAFI TGEVSEQTIH DATA SEQUENCE SAREQGLHFY AAGHHATERG GIRALSEWLN ENTDLDVTFI DIPNPA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.667 176.600 0.112 0.000 0.988 2 K CA 0.000 56.330 56.287 0.072 0.000 0.838 2 K CB 0.000 32.536 32.500 0.060 0.000 1.064 3 N N 0.246 119.030 118.700 0.140 0.000 2.104 3 N HA -0.206 4.535 4.740 0.001 0.000 0.190 3 N C 1.281 176.953 175.510 0.271 0.000 1.024 3 N CA 2.611 55.806 53.050 0.242 0.000 0.853 3 N CB -0.989 37.614 38.487 0.193 0.000 1.008 3 N HN 0.735 nan 8.380 nan 0.000 0.424 4 T N -3.013 111.643 114.554 0.170 0.000 2.995 4 T HA 0.034 4.384 4.350 0.001 0.000 0.269 4 T C 1.626 176.414 174.700 0.146 0.000 1.091 4 T CA 0.968 63.162 62.100 0.156 0.000 1.128 4 T CB -0.219 68.708 68.868 0.099 0.000 0.891 4 T HN 0.298 nan 8.240 nan 0.000 0.492 5 E N 0.291 120.563 120.200 0.119 0.000 2.086 5 E HA 0.128 4.478 4.350 0.001 0.000 0.190 5 E C 1.936 178.589 176.600 0.089 0.000 0.975 5 E CA 0.451 56.904 56.400 0.089 0.000 0.813 5 E CB -0.149 29.587 29.700 0.061 0.000 0.768 5 E HN 0.333 nan 8.360 nan 0.000 0.457 6 L N 1.635 122.914 121.223 0.093 0.000 2.083 6 L HA -0.178 4.163 4.340 0.001 0.000 0.209 6 L C 2.151 179.056 176.870 0.057 0.000 1.083 6 L CA 1.808 56.664 54.840 0.026 0.000 0.752 6 L CB -0.230 41.799 42.059 -0.049 0.000 0.899 6 L HN 0.102 nan 8.230 nan 0.000 0.433 7 E N -0.697 119.636 120.200 0.221 0.000 2.051 7 E HA -0.336 4.015 4.350 0.001 0.000 0.192 7 E C 2.130 178.905 176.600 0.292 0.000 0.991 7 E CA 1.591 58.232 56.400 0.401 0.000 0.799 7 E CB -0.246 29.722 29.700 0.447 0.000 0.748 7 E HN 0.792 nan 8.360 nan 0.000 0.449 8 Q N 0.469 120.378 119.800 0.183 0.000 2.172 8 Q HA -0.164 4.176 4.340 0.001 0.000 0.200 8 Q C 2.339 178.381 176.000 0.070 0.000 0.964 8 Q CA 1.127 57.005 55.803 0.126 0.000 0.855 8 Q CB -0.241 28.555 28.738 0.097 0.000 0.918 8 Q HN 0.372 nan 8.270 nan 0.000 0.444 9 L N 0.895 122.152 121.223 0.056 0.000 2.017 9 L HA -0.139 4.201 4.340 0.001 0.000 0.208 9 L C 2.189 179.039 176.870 -0.034 0.000 1.073 9 L CA 1.714 56.581 54.840 0.045 0.000 0.745 9 L CB -0.256 41.842 42.059 0.065 0.000 0.894 9 L HN 0.348 nan 8.230 nan 0.000 0.432 10 I N -0.608 119.868 120.570 -0.157 0.000 2.353 10 I HA -0.218 3.953 4.170 0.001 0.000 0.248 10 I C 2.063 177.849 176.117 -0.552 0.000 1.119 10 I CA 0.814 61.803 61.300 -0.519 0.000 1.417 10 I CB -0.663 36.717 38.000 -1.032 0.000 1.078 10 I HN 0.337 nan 8.210 nan 0.000 0.421 11 N N 1.168 119.759 118.700 -0.182 0.000 2.104 11 N HA -0.205 4.535 4.740 0.001 0.000 0.190 11 N C 1.765 177.242 175.510 -0.055 0.000 1.024 11 N CA 1.515 54.587 53.050 0.037 0.000 0.853 11 N CB -0.133 38.482 38.487 0.213 0.000 1.008 11 N HN 0.435 nan 8.380 nan 0.000 0.424 12 E N -0.185 119.978 120.200 -0.062 0.000 2.158 12 E HA -0.096 4.254 4.350 0.001 0.000 0.191 12 E C 1.687 178.216 176.600 -0.118 0.000 0.982 12 E CA 0.548 56.919 56.400 -0.050 0.000 0.823 12 E CB 0.089 29.785 29.700 -0.007 0.000 0.766 12 E HN 0.109 nan 8.360 nan 0.000 0.468 13 K N 1.133 121.392 120.400 -0.234 0.000 2.097 13 K HA -0.100 4.221 4.320 0.001 0.000 0.206 13 K C 1.407 177.757 176.600 -0.416 0.000 1.049 13 K CA 1.247 57.287 56.287 -0.412 0.000 0.933 13 K CB -0.055 31.939 32.500 -0.843 0.000 0.717 13 K HN 0.097 nan 8.250 nan 0.000 0.442 14 L N 0.728 121.719 121.223 -0.387 0.000 2.628 14 L HA 0.177 4.517 4.340 0.001 0.000 0.229 14 L C -0.304 176.548 176.870 -0.030 0.000 1.137 14 L CA -0.242 54.471 54.840 -0.212 0.000 0.909 14 L CB -0.495 41.367 42.059 -0.329 0.000 1.137 14 L HN 0.168 nan 8.230 nan 0.000 0.470 15 N N 0.020 118.697 118.700 -0.039 0.000 2.710 15 N HA -0.255 4.486 4.740 0.001 0.000 0.249 15 N C 1.399 176.931 175.510 0.035 0.000 1.059 15 N CA 1.047 54.099 53.050 0.003 0.000 0.720 15 N CB -1.164 37.326 38.487 0.005 0.000 0.983 15 N HN 0.365 nan 8.380 nan 0.000 0.544 16 S N -0.111 115.626 115.700 0.062 0.000 2.387 16 S HA -0.142 4.329 4.470 0.001 0.000 0.230 16 S C 2.009 176.687 174.600 0.130 0.000 1.035 16 S CA 1.532 59.823 58.200 0.152 0.000 1.014 16 S CB -0.048 63.353 63.200 0.334 0.000 0.836 16 S HN 0.647 nan 8.310 nan 0.000 0.466 17 A N 0.898 123.780 122.820 0.103 0.000 1.978 17 A HA 0.156 4.476 4.320 0.001 0.000 0.220 17 A C 2.335 179.950 177.584 0.051 0.000 1.170 17 A CA 1.778 53.860 52.037 0.076 0.000 0.636 17 A CB -1.119 17.918 19.000 0.062 0.000 0.810 17 A HN 0.780 nan 8.150 nan 0.000 0.448 18 A N -0.938 121.907 122.820 0.042 0.000 2.168 18 A HA 0.285 4.605 4.320 0.001 0.000 0.215 18 A C 0.776 178.375 177.584 0.025 0.000 1.152 18 A CA 0.314 52.367 52.037 0.026 0.000 0.716 18 A CB -0.400 18.609 19.000 0.016 0.000 0.794 18 A HN 0.440 nan 8.150 nan 0.000 0.465 19 I N 1.392 121.985 120.570 0.039 0.000 2.315 19 I HA 0.146 4.317 4.170 0.001 0.000 0.291 19 I C 0.525 176.656 176.117 0.023 0.000 1.006 19 I CA -0.298 61.021 61.300 0.032 0.000 1.265 19 I CB 1.691 39.719 38.000 0.047 0.000 1.387 19 I HN 0.196 nan 8.210 nan 0.000 0.475 20 S N 4.517 120.215 115.700 -0.003 0.000 2.505 20 S HA 0.321 4.791 4.470 0.001 0.000 0.276 20 S C -0.487 174.081 174.600 -0.054 0.000 1.274 20 S CA -0.619 57.568 58.200 -0.023 0.000 1.053 20 S CB 1.075 64.253 63.200 -0.037 0.000 0.919 20 S HN 0.578 nan 8.310 nan 0.000 0.490 21 D N 0.873 121.253 120.400 -0.034 0.000 2.654 21 D HA 0.337 4.977 4.640 0.001 0.000 0.255 21 D C -0.268 176.016 176.300 -0.026 0.000 1.101 21 D CA -0.734 53.256 54.000 -0.017 0.000 1.116 21 D CB 1.001 41.879 40.800 0.129 0.000 1.348 21 D HN 0.593 nan 8.370 nan 0.000 0.609 22 Y N -0.323 120.152 120.300 0.291 0.000 2.466 22 Y HA 0.498 5.048 4.550 0.001 0.000 0.272 22 Y C 0.576 176.593 175.900 0.196 0.000 1.169 22 Y CA -0.015 58.271 58.100 0.309 0.000 1.285 22 Y CB 0.356 39.119 38.460 0.505 0.000 1.078 22 Y HN 0.315 nan 8.280 nan 0.000 0.523 23 A N -0.673 122.222 122.820 0.124 0.000 2.586 23 A HA 0.632 4.952 4.320 0.001 0.000 0.291 23 A C -3.048 174.451 177.584 -0.142 0.000 1.062 23 A CA -1.610 50.322 52.037 -0.174 0.000 0.666 23 A CB 0.594 19.062 19.000 -0.887 0.000 1.281 23 A HN -0.161 nan 8.150 nan 0.000 0.421 24 P HA 0.323 nan 4.420 nan 0.000 0.275 24 P C -0.972 176.204 177.300 -0.206 0.000 1.227 24 P CA -0.275 62.748 63.100 -0.129 0.000 0.781 24 P CB 0.479 32.117 31.700 -0.103 0.000 0.906 25 N N 1.371 119.959 118.700 -0.186 0.000 2.400 25 N HA 0.604 5.344 4.740 0.001 0.000 0.288 25 N C 0.621 175.833 175.510 -0.497 0.000 1.024 25 N CA 0.284 53.116 53.050 -0.363 0.000 0.894 25 N CB 1.705 40.126 38.487 -0.111 0.000 1.173 25 N HN 0.729 nan 8.380 nan 0.000 0.487 26 G N 0.817 108.978 108.800 -1.065 0.000 2.341 26 G HA2 -0.157 3.803 3.960 0.001 0.000 0.196 26 G HA3 -0.157 3.803 3.960 0.001 0.000 0.196 26 G C -1.047 173.591 174.900 -0.436 0.000 1.231 26 G CA -0.889 43.779 45.100 -0.719 0.000 1.155 26 G HN 0.479 nan 8.290 nan 0.000 0.529 27 L N 1.617 122.760 121.223 -0.134 0.000 2.462 27 L HA 0.307 4.647 4.340 0.001 0.000 0.272 27 L C 1.538 178.260 176.870 -0.247 0.000 1.166 27 L CA 0.322 54.969 54.840 -0.322 0.000 0.880 27 L CB 0.900 42.834 42.059 -0.210 0.000 1.142 27 L HN 0.801 nan 8.230 nan 0.000 0.473 28 Q N 2.910 122.561 119.800 -0.247 0.000 2.391 28 Q HA 0.197 4.538 4.340 0.001 0.000 0.243 28 Q C -0.767 175.271 176.000 0.062 0.000 0.874 28 Q CA 0.179 55.956 55.803 -0.043 0.000 0.950 28 Q CB 1.473 30.215 28.738 0.007 0.000 1.103 28 Q HN 0.470 nan 8.270 nan 0.000 0.544 29 V N 1.821 121.702 119.914 -0.055 0.000 2.488 29 V HA 0.186 4.306 4.120 0.001 0.000 0.293 29 V C -0.734 175.300 176.094 -0.100 0.000 1.027 29 V CA -0.794 61.509 62.300 0.005 0.000 0.862 29 V CB 1.726 33.586 31.823 0.061 0.000 1.008 29 V HN 0.144 nan 8.190 nan 0.000 0.428 30 E N 2.974 123.129 120.200 -0.076 0.000 2.360 30 E HA 0.532 4.882 4.350 0.001 0.000 0.269 30 E C 0.443 177.014 176.600 -0.048 0.000 1.022 30 E CA 0.298 56.648 56.400 -0.084 0.000 0.887 30 E CB 1.289 30.958 29.700 -0.052 0.000 0.990 30 E HN 0.819 nan 8.360 nan 0.000 0.426 31 G N 3.263 112.035 108.800 -0.046 0.000 3.212 31 G HA2 0.242 4.202 3.960 0.001 0.000 0.188 31 G HA3 0.242 4.202 3.960 0.001 0.000 0.188 31 G C -0.953 173.952 174.900 0.009 0.000 1.254 31 G CA -0.808 44.287 45.100 -0.009 0.000 0.957 31 G HN 0.645 nan 8.290 nan 0.000 0.596 32 K N 0.155 120.569 120.400 0.023 0.000 2.382 32 K HA 0.179 4.499 4.320 0.001 0.000 0.275 32 K C 0.706 177.331 176.600 0.041 0.000 1.009 32 K CA 0.185 56.489 56.287 0.030 0.000 0.970 32 K CB 2.061 34.581 32.500 0.033 0.000 0.934 32 K HN 0.619 nan 8.250 nan 0.000 0.479 33 E N 2.005 122.227 120.200 0.038 0.000 2.160 33 E HA -0.122 4.228 4.350 0.001 0.000 0.195 33 E C -0.400 176.236 176.600 0.059 0.000 0.991 33 E CA 1.047 57.475 56.400 0.047 0.000 0.810 33 E CB 0.218 29.939 29.700 0.036 0.000 0.742 33 E HN 0.701 nan 8.360 nan 0.000 0.466 34 T N 1.538 116.123 114.554 0.052 0.000 2.781 34 T HA 0.338 4.689 4.350 0.001 0.000 0.305 34 T C -0.664 174.072 174.700 0.061 0.000 1.001 34 T CA -0.540 61.591 62.100 0.052 0.000 0.950 34 T CB 1.585 70.475 68.868 0.037 0.000 0.955 34 T HN -0.145 nan 8.240 nan 0.000 0.471 35 V N 4.258 124.217 119.914 0.075 0.000 2.383 35 V HA 0.339 4.459 4.120 0.001 0.000 0.275 35 V C 0.732 176.859 176.094 0.055 0.000 1.036 35 V CA -0.320 62.030 62.300 0.083 0.000 0.889 35 V CB 1.482 33.379 31.823 0.123 0.000 0.985 35 V HN 0.791 nan 8.190 nan 0.000 0.459 36 Q N 4.037 123.866 119.800 0.048 0.000 2.459 36 Q HA 0.245 4.586 4.340 0.001 0.000 0.260 36 Q C 0.589 176.608 176.000 0.030 0.000 0.828 36 Q CA 0.632 56.453 55.803 0.030 0.000 0.987 36 Q CB 0.502 29.254 28.738 0.023 0.000 1.216 36 Q HN 0.661 nan 8.270 nan 0.000 0.558 37 K N 0.957 121.382 120.400 0.041 0.000 2.274 37 K HA 0.549 4.869 4.320 0.001 0.000 0.262 37 K C -1.151 175.485 176.600 0.060 0.000 0.961 37 K CA -0.479 55.833 56.287 0.041 0.000 0.833 37 K CB 0.849 33.371 32.500 0.035 0.000 1.102 37 K HN 0.178 nan 8.250 nan 0.000 0.436 38 I N 3.969 124.576 120.570 0.061 0.000 2.509 38 I HA 0.345 4.515 4.170 0.001 0.000 0.293 38 I C -0.757 175.412 176.117 0.086 0.000 1.020 38 I CA -1.399 59.951 61.300 0.084 0.000 1.088 38 I CB 2.079 40.125 38.000 0.077 0.000 1.267 38 I HN 0.311 nan 8.210 nan 0.000 0.430 39 V N 4.101 124.074 119.914 0.098 0.000 2.513 39 V HA 0.591 4.712 4.120 0.001 0.000 0.299 39 V C 0.112 176.281 176.094 0.125 0.000 1.035 39 V CA -0.221 62.132 62.300 0.089 0.000 0.889 39 V CB 2.305 34.164 31.823 0.061 0.000 0.988 39 V HN 0.949 nan 8.190 nan 0.000 0.440 40 T N 1.393 116.040 114.554 0.154 0.000 2.916 40 T HA 0.967 5.317 4.350 0.001 0.000 0.292 40 T C -0.268 174.586 174.700 0.255 0.000 1.064 40 T CA -0.221 62.018 62.100 0.232 0.000 1.011 40 T CB 2.184 71.228 68.868 0.293 0.000 1.152 40 T HN 1.274 nan 8.240 nan 0.000 0.510 41 G N -0.208 108.783 108.800 0.318 0.000 2.506 41 G HA2 0.465 4.425 3.960 0.001 0.000 0.292 41 G HA3 0.465 4.425 3.960 0.001 0.000 0.292 41 G C 0.225 175.344 174.900 0.365 0.000 1.425 41 G CA -0.098 45.194 45.100 0.320 0.000 0.788 41 G HN 0.771 nan 8.290 nan 0.000 0.490 42 V N -0.212 119.929 119.914 0.379 0.000 2.295 42 V HA 0.087 4.207 4.120 0.001 0.000 0.246 42 V C 1.370 177.709 176.094 0.409 0.000 1.049 42 V CA 2.216 64.739 62.300 0.371 0.000 1.024 42 V CB -0.482 31.539 31.823 0.330 0.000 0.648 42 V HN 0.732 nan 8.190 nan 0.000 0.447 43 T N -0.372 114.388 114.554 0.344 0.000 2.886 43 T HA 0.626 4.977 4.350 0.001 0.000 0.292 43 T C -0.070 174.735 174.700 0.174 0.000 1.012 43 T CA 0.073 62.344 62.100 0.286 0.000 0.982 43 T CB 1.687 70.702 68.868 0.245 0.000 1.018 43 T HN 0.278 nan 8.240 nan 0.000 0.451 44 A N 2.884 125.770 122.820 0.110 0.000 3.046 44 A HA 0.457 4.778 4.320 0.001 0.000 0.259 44 A C 1.055 178.739 177.584 0.167 0.000 1.843 44 A CA -0.596 51.473 52.037 0.054 0.000 1.451 44 A CB -1.108 17.746 19.000 -0.243 0.000 1.025 44 A HN 0.789 nan 8.150 nan 0.000 0.625 45 S N -0.414 115.366 115.700 0.133 0.000 2.645 45 S HA 0.259 4.730 4.470 0.001 0.000 0.266 45 S C 0.991 175.645 174.600 0.090 0.000 1.258 45 S CA -0.086 58.180 58.200 0.111 0.000 0.990 45 S CB 0.817 64.056 63.200 0.066 0.000 0.967 45 S HN 0.520 nan 8.310 nan 0.000 0.556 46 Q N 0.824 120.659 119.800 0.060 0.000 2.170 46 Q HA -0.002 4.338 4.340 0.001 0.000 0.203 46 Q C 2.046 178.065 176.000 0.032 0.000 0.976 46 Q CA 1.951 57.779 55.803 0.042 0.000 0.858 46 Q CB -0.950 27.799 28.738 0.018 0.000 0.907 46 Q HN 0.900 nan 8.270 nan 0.000 0.433 47 A N 0.056 122.890 122.820 0.023 0.000 1.898 47 A HA -0.101 4.219 4.320 0.001 0.000 0.216 47 A C 2.062 179.655 177.584 0.016 0.000 1.181 47 A CA 1.069 53.113 52.037 0.011 0.000 0.620 47 A CB -0.685 18.314 19.000 -0.001 0.000 0.819 47 A HN 0.480 nan 8.150 nan 0.000 0.442 48 L N -0.957 120.284 121.223 0.030 0.000 1.994 48 L HA -0.166 4.174 4.340 0.001 0.000 0.208 48 L C 2.452 179.344 176.870 0.036 0.000 1.071 48 L CA 1.274 56.133 54.840 0.031 0.000 0.745 48 L CB -0.401 41.691 42.059 0.054 0.000 0.892 48 L HN 0.315 nan 8.230 nan 0.000 0.431 49 L N 0.034 121.288 121.223 0.050 0.000 2.081 49 L HA -0.303 4.037 4.340 0.001 0.000 0.212 49 L C 2.181 179.074 176.870 0.037 0.000 1.080 49 L CA 1.792 56.663 54.840 0.052 0.000 0.754 49 L CB -1.011 41.089 42.059 0.068 0.000 0.893 49 L HN 0.292 nan 8.230 nan 0.000 0.433 50 D N -1.155 119.261 120.400 0.027 0.000 2.183 50 D HA -0.126 4.515 4.640 0.001 0.000 0.203 50 D C 2.174 178.482 176.300 0.014 0.000 0.969 50 D CA 0.588 54.599 54.000 0.018 0.000 0.842 50 D CB 0.125 40.932 40.800 0.012 0.000 0.957 50 D HN 0.319 nan 8.370 nan 0.000 0.484 51 E N 0.673 120.881 120.200 0.012 0.000 2.072 51 E HA -0.052 4.298 4.350 0.001 0.000 0.190 51 E C 2.091 178.699 176.600 0.014 0.000 0.982 51 E CA 0.637 57.041 56.400 0.006 0.000 0.803 51 E CB -0.161 29.536 29.700 -0.005 0.000 0.755 51 E HN 0.168 nan 8.360 nan 0.000 0.453 52 A N 1.025 123.860 122.820 0.025 0.000 1.908 52 A HA -0.162 4.158 4.320 0.001 0.000 0.218 52 A C 2.602 180.204 177.584 0.030 0.000 1.181 52 A CA 1.582 53.639 52.037 0.033 0.000 0.627 52 A CB -0.717 18.311 19.000 0.046 0.000 0.818 52 A HN 0.136 nan 8.150 nan 0.000 0.445 53 V N -0.147 119.784 119.914 0.027 0.000 2.295 53 V HA -0.250 3.871 4.120 0.001 0.000 0.246 53 V C 2.647 178.752 176.094 0.018 0.000 1.049 53 V CA 2.271 64.585 62.300 0.024 0.000 1.024 53 V CB -0.773 31.063 31.823 0.021 0.000 0.648 53 V HN 0.652 nan 8.190 nan 0.000 0.447 54 R N -0.262 120.247 120.500 0.014 0.000 2.096 54 R HA -0.107 4.233 4.340 0.001 0.000 0.235 54 R C 1.961 178.268 176.300 0.011 0.000 1.127 54 R CA 1.494 57.600 56.100 0.010 0.000 0.968 54 R CB -0.188 30.115 30.300 0.006 0.000 0.861 54 R HN 0.456 nan 8.270 nan 0.000 0.440 55 L N -0.245 120.986 121.223 0.014 0.000 2.591 55 L HA 0.213 4.553 4.340 0.001 0.000 0.228 55 L C 0.949 177.831 176.870 0.019 0.000 1.133 55 L CA 0.408 55.257 54.840 0.015 0.000 0.880 55 L CB 0.436 42.504 42.059 0.015 0.000 1.033 55 L HN 0.496 nan 8.230 nan 0.000 0.450 56 G N 0.636 109.449 108.800 0.021 0.000 2.221 56 G HA2 -0.276 3.684 3.960 0.001 0.000 0.265 56 G HA3 -0.276 3.684 3.960 0.001 0.000 0.265 56 G C 0.422 175.341 174.900 0.032 0.000 1.041 56 G CA 0.131 45.245 45.100 0.024 0.000 0.807 56 G HN 0.515 nan 8.290 nan 0.000 0.502 57 A N -0.685 122.158 122.820 0.038 0.000 2.425 57 A HA 0.561 4.882 4.320 0.001 0.000 0.242 57 A C 1.155 178.774 177.584 0.057 0.000 1.077 57 A CA 0.729 52.797 52.037 0.051 0.000 0.781 57 A CB 0.410 19.446 19.000 0.059 0.000 1.020 57 A HN 0.228 nan 8.150 nan 0.000 0.494 58 D N -0.191 120.252 120.400 0.071 0.000 2.380 58 D HA 0.375 5.015 4.640 0.001 0.000 0.212 58 D C 0.485 176.852 176.300 0.111 0.000 1.021 58 D CA 1.454 55.502 54.000 0.079 0.000 0.884 58 D CB 0.484 41.331 40.800 0.080 0.000 1.001 58 D HN 0.716 nan 8.370 nan 0.000 0.506 59 A N 0.069 122.975 122.820 0.143 0.000 2.587 59 A HA 0.629 4.950 4.320 0.001 0.000 0.293 59 A C -1.384 176.316 177.584 0.194 0.000 1.087 59 A CA -0.515 51.653 52.037 0.219 0.000 0.692 59 A CB 1.859 21.099 19.000 0.400 0.000 1.291 59 A HN -0.111 nan 8.150 nan 0.000 0.407 60 V N 1.423 121.469 119.914 0.220 0.000 2.709 60 V HA 0.560 4.680 4.120 0.001 0.000 0.308 60 V C -0.828 175.420 176.094 0.257 0.000 1.062 60 V CA -0.253 62.155 62.300 0.179 0.000 0.901 60 V CB 1.696 33.581 31.823 0.105 0.000 1.003 60 V HN 0.713 nan 8.190 nan 0.000 0.425 61 I N 5.252 125.965 120.570 0.239 0.000 2.498 61 I HA 0.760 4.930 4.170 0.001 0.000 0.290 61 I C -0.461 175.799 176.117 0.239 0.000 1.032 61 I CA -0.888 60.584 61.300 0.286 0.000 1.073 61 I CB 2.017 40.195 38.000 0.297 0.000 1.251 61 I HN 0.511 nan 8.210 nan 0.000 0.426 62 V N 1.163 121.207 119.914 0.216 0.000 3.167 62 V HA 0.466 4.587 4.120 0.001 0.000 0.310 62 V C 0.070 176.319 176.094 0.258 0.000 1.207 62 V CA -0.452 61.978 62.300 0.216 0.000 1.059 62 V CB 1.945 33.855 31.823 0.145 0.000 1.079 62 V HN 0.801 nan 8.190 nan 0.000 0.446 63 H N -0.234 118.911 119.070 0.124 0.000 2.520 63 H HA 0.375 4.931 4.556 0.001 0.000 0.279 63 H C 0.268 175.588 175.328 -0.012 0.000 0.990 63 H CA 1.144 57.218 56.048 0.043 0.000 1.288 63 H CB -0.019 29.689 29.762 -0.089 0.000 1.446 63 H HN 0.832 nan 8.280 nan 0.000 0.538 64 H N -0.127 119.077 119.070 0.224 0.000 2.786 64 H HA 0.453 5.010 4.556 0.001 0.000 0.284 64 H C 0.504 175.918 175.328 0.143 0.000 1.104 64 H CA -0.085 56.102 56.048 0.232 0.000 1.339 64 H CB 1.541 31.414 29.762 0.186 0.000 1.427 64 H HN 0.420 nan 8.280 nan 0.000 0.497 65 G N 1.444 110.282 108.800 0.063 0.000 3.365 65 G HA2 0.183 4.144 3.960 0.001 0.000 0.185 65 G HA3 0.183 4.144 3.960 0.001 0.000 0.185 65 G C -0.916 173.819 174.900 -0.275 0.000 1.565 65 G CA 0.034 44.933 45.100 -0.335 0.000 0.984 65 G HN 0.299 nan 8.290 nan 0.000 0.604 66 Y N -2.373 117.601 120.300 -0.543 0.000 2.753 66 Y HA 0.580 5.131 4.550 0.001 0.000 0.324 66 Y C -0.071 175.295 175.900 -0.890 0.000 1.147 66 Y CA -2.147 55.492 58.100 -0.767 0.000 1.173 66 Y CB 0.275 37.944 38.460 -1.318 0.000 1.361 66 Y HN 0.317 nan 8.280 nan 0.000 0.545 67 F N -2.252 117.662 119.950 -0.060 0.000 3.040 67 F HA -0.230 4.297 4.527 0.001 0.000 0.298 67 F C -0.865 174.817 175.800 -0.197 0.000 0.948 67 F CA -0.771 57.158 58.000 -0.118 0.000 1.022 67 F CB -2.371 36.547 39.000 -0.136 0.000 1.023 67 F HN 0.329 nan 8.300 nan 0.000 0.742 68 W N 0.805 122.208 121.300 0.171 0.000 2.218 68 W HA 0.528 5.188 4.660 0.001 0.000 0.326 68 W C 0.996 177.592 176.519 0.129 0.000 1.276 68 W CA -0.808 56.608 57.345 0.118 0.000 1.210 68 W CB 0.372 29.854 29.460 0.036 0.000 1.143 68 W HN -0.173 nan 8.180 nan 0.000 0.563 69 K N 1.628 122.252 120.400 0.373 0.000 2.504 69 K HA 0.217 4.538 4.320 0.001 0.000 0.278 69 K C 0.974 177.704 176.600 0.217 0.000 1.025 69 K CA 1.631 58.076 56.287 0.263 0.000 1.093 69 K CB -0.120 32.552 32.500 0.286 0.000 0.873 69 K HN 0.698 nan 8.250 nan 0.000 0.483 70 G N 2.004 110.898 108.800 0.156 0.000 2.217 70 G HA2 -0.312 3.649 3.960 0.001 0.000 0.246 70 G HA3 -0.312 3.649 3.960 0.001 0.000 0.246 70 G C -0.138 174.825 174.900 0.104 0.000 0.990 70 G CA 0.355 45.524 45.100 0.115 0.000 0.627 70 G HN 0.672 nan 8.290 nan 0.000 0.522 71 E N 0.840 121.123 120.200 0.139 0.000 2.349 71 E HA 0.598 4.949 4.350 0.001 0.000 0.265 71 E C 0.433 177.094 176.600 0.100 0.000 1.064 71 E CA 0.017 56.489 56.400 0.119 0.000 0.886 71 E CB 1.168 30.967 29.700 0.165 0.000 1.036 71 E HN 0.360 nan 8.360 nan 0.000 0.413 72 S N 2.327 118.070 115.700 0.071 0.000 2.537 72 S HA 0.050 4.521 4.470 0.001 0.000 0.286 72 S C -1.131 173.511 174.600 0.070 0.000 1.299 72 S CA -1.146 57.088 58.200 0.056 0.000 1.067 72 S CB 0.580 63.801 63.200 0.035 0.000 0.864 72 S HN 0.612 nan 8.310 nan 0.000 0.494 73 P HA -0.017 nan 4.420 nan 0.000 0.221 73 P C 0.629 177.961 177.300 0.053 0.000 1.150 73 P CA 0.230 63.368 63.100 0.063 0.000 0.800 73 P CB -0.132 31.584 31.700 0.026 0.000 0.787 74 V N 1.981 121.915 119.914 0.033 0.000 3.098 74 V HA -0.141 3.980 4.120 0.001 0.000 0.298 74 V C 1.172 177.278 176.094 0.019 0.000 1.200 74 V CA 0.857 63.169 62.300 0.020 0.000 1.321 74 V CB 0.045 31.876 31.823 0.012 0.000 0.947 74 V HN 0.119 nan 8.190 nan 0.000 0.513 75 I N 5.508 126.084 120.570 0.009 0.000 2.495 75 I HA 0.547 4.718 4.170 0.001 0.000 0.277 75 I C -0.172 175.936 176.117 -0.015 0.000 1.045 75 I CA -0.437 60.860 61.300 -0.004 0.000 1.135 75 I CB 0.173 38.177 38.000 0.006 0.000 1.241 75 I HN 0.661 nan 8.210 nan 0.000 0.469 76 R N 4.019 124.504 120.500 -0.024 0.000 2.855 76 R HA 0.743 5.083 4.340 0.001 0.000 0.266 76 R C 0.064 176.343 176.300 -0.036 0.000 1.034 76 R CA -0.321 55.765 56.100 -0.024 0.000 0.944 76 R CB 1.631 31.921 30.300 -0.017 0.000 1.219 76 R HN 0.757 nan 8.270 nan 0.000 0.474 80 R N 1.992 122.441 120.500 -0.086 0.000 2.066 80 R HA -0.032 4.308 4.340 0.001 0.000 0.232 80 R C 1.381 177.654 176.300 -0.045 0.000 1.131 80 R CA 1.999 58.068 56.100 -0.051 0.000 0.955 80 R CB -0.080 30.201 30.300 -0.032 0.000 0.851 80 R HN 0.101 nan 8.270 nan 0.000 0.432 81 N N 0.924 119.596 118.700 -0.047 0.000 2.039 81 N HA -0.156 4.584 4.740 0.001 0.000 0.193 81 N C 1.891 177.387 175.510 -0.024 0.000 1.044 81 N CA 1.588 54.621 53.050 -0.029 0.000 0.847 81 N CB -0.435 38.036 38.487 -0.027 0.000 1.030 81 N HN 0.291 nan 8.380 nan 0.000 0.422 82 R N 0.691 121.162 120.500 -0.048 0.000 2.080 82 R HA -0.017 4.324 4.340 0.001 0.000 0.236 82 R C 2.387 178.692 176.300 0.009 0.000 1.137 82 R CA 1.003 57.092 56.100 -0.019 0.000 0.943 82 R CB -0.573 29.673 30.300 -0.090 0.000 0.846 82 R HN 0.199 nan 8.270 nan 0.000 0.431 83 L N 0.833 122.031 121.223 -0.042 0.000 2.141 83 L HA -0.156 4.184 4.340 0.001 0.000 0.209 83 L C 2.659 179.547 176.870 0.031 0.000 1.094 83 L CA 1.227 56.080 54.840 0.022 0.000 0.763 83 L CB -0.340 41.724 42.059 0.009 0.000 0.908 83 L HN 0.215 nan 8.230 nan 0.000 0.437 84 K N -0.159 120.248 120.400 0.012 0.000 2.062 84 K HA -0.144 4.176 4.320 0.001 0.000 0.205 84 K C 1.986 178.600 176.600 0.022 0.000 1.051 84 K CA 1.735 58.030 56.287 0.015 0.000 0.941 84 K CB -0.085 32.419 32.500 0.005 0.000 0.719 84 K HN 0.118 nan 8.250 nan 0.000 0.440 85 T N 2.019 116.587 114.554 0.023 0.000 2.699 85 T HA -0.164 4.186 4.350 0.001 0.000 0.268 85 T C 1.822 176.544 174.700 0.037 0.000 1.036 85 T CA 1.634 63.752 62.100 0.029 0.000 1.147 85 T CB -0.162 68.726 68.868 0.033 0.000 0.862 85 T HN 0.154 nan 8.240 nan 0.000 0.446 86 L N -0.074 121.180 121.223 0.051 0.000 2.023 86 L HA 0.031 4.371 4.340 0.001 0.000 0.205 86 L C 2.487 179.380 176.870 0.039 0.000 1.073 86 L CA 1.067 55.939 54.840 0.052 0.000 0.745 86 L CB -0.464 41.640 42.059 0.075 0.000 0.900 86 L HN 0.203 nan 8.230 nan 0.000 0.435 87 L N -0.514 120.733 121.223 0.039 0.000 2.083 87 L HA -0.182 4.158 4.340 0.001 0.000 0.209 87 L C 2.708 179.591 176.870 0.022 0.000 1.083 87 L CA 1.151 56.009 54.840 0.029 0.000 0.752 87 L CB -0.634 41.443 42.059 0.030 0.000 0.899 87 L HN 0.246 nan 8.230 nan 0.000 0.433 88 A N -0.560 122.273 122.820 0.021 0.000 2.014 88 A HA -0.098 4.223 4.320 0.001 0.000 0.218 88 A C 1.799 179.394 177.584 0.018 0.000 1.163 88 A CA 1.177 53.224 52.037 0.017 0.000 0.652 88 A CB -0.297 18.712 19.000 0.014 0.000 0.808 88 A HN 0.427 nan 8.150 nan 0.000 0.449 89 N N 0.245 118.958 118.700 0.021 0.000 2.270 89 N HA 0.025 4.765 4.740 0.001 0.000 0.198 89 N C -0.790 174.735 175.510 0.024 0.000 1.117 89 N CA 0.484 53.547 53.050 0.022 0.000 0.845 89 N CB 0.243 38.745 38.487 0.025 0.000 0.980 89 N HN 0.294 nan 8.380 nan 0.000 0.486 90 D N 0.641 121.054 120.400 0.022 0.000 2.772 90 D HA -0.180 4.460 4.640 0.001 0.000 0.233 90 D C -0.219 176.096 176.300 0.025 0.000 1.143 90 D CA 0.664 54.676 54.000 0.021 0.000 0.700 90 D CB -1.547 39.265 40.800 0.021 0.000 1.076 90 D HN 0.403 nan 8.370 nan 0.000 0.430 91 I N 1.035 121.621 120.570 0.026 0.000 2.331 91 I HA 0.080 4.250 4.170 0.001 0.000 0.292 91 I C 0.936 177.059 176.117 0.008 0.000 0.998 91 I CA -0.472 60.848 61.300 0.033 0.000 1.267 91 I CB 0.782 38.807 38.000 0.041 0.000 1.386 91 I HN -0.163 nan 8.210 nan 0.000 0.476 92 N N 6.272 124.972 118.700 0.000 0.000 2.520 92 N HA 0.253 4.993 4.740 0.001 0.000 0.273 92 N C -0.842 174.574 175.510 -0.155 0.000 1.155 92 N CA -0.432 52.541 53.050 -0.128 0.000 0.967 92 N CB 1.996 40.385 38.487 -0.163 0.000 1.092 92 N HN 0.268 nan 8.380 nan 0.000 0.457 93 L N 3.585 124.656 121.223 -0.252 0.000 2.313 93 L HA 0.465 4.805 4.340 0.001 0.000 0.283 93 L C -1.621 175.053 176.870 -0.326 0.000 1.013 93 L CA -0.578 54.151 54.840 -0.186 0.000 0.816 93 L CB 0.515 42.469 42.059 -0.176 0.000 1.236 93 L HN 0.355 nan 8.230 nan 0.000 0.419 94 Y N 2.945 123.181 120.300 -0.106 0.000 2.485 94 Y HA 0.835 5.386 4.550 0.001 0.000 0.345 94 Y C 0.605 176.343 175.900 -0.269 0.000 0.998 94 Y CA -0.600 57.364 58.100 -0.227 0.000 1.059 94 Y CB 2.600 41.010 38.460 -0.083 0.000 1.234 94 Y HN 0.738 nan 8.280 nan 0.000 0.461 95 G N 1.550 110.138 108.800 -0.353 0.000 2.701 95 G HA2 0.453 4.413 3.960 0.001 0.000 0.300 95 G HA3 0.453 4.413 3.960 0.001 0.000 0.300 95 G C -2.205 172.405 174.900 -0.483 0.000 1.410 95 G CA -0.613 44.338 45.100 -0.248 0.000 1.014 95 G HN 0.461 nan 8.290 nan 0.000 0.509 96 W N 2.701 124.073 121.300 0.121 0.000 2.619 96 W HA 0.377 5.038 4.660 0.000 0.000 0.327 96 W C -0.016 176.669 176.519 0.277 0.000 1.027 96 W CA -0.572 56.861 57.345 0.146 0.000 1.233 96 W CB 1.826 31.344 29.460 0.096 0.000 1.370 96 W HN 0.761 nan 8.180 nan 0.000 0.453 97 H N 1.803 121.023 119.070 0.252 0.000 3.372 97 H HA 0.114 4.671 4.556 0.001 0.000 0.263 97 H C 1.898 177.469 175.328 0.405 0.000 1.418 97 H CA 0.258 56.450 56.048 0.239 0.000 1.956 97 H CB 0.244 30.124 29.762 0.197 0.000 1.572 97 H HN 0.279 nan 8.280 nan 0.000 0.571 98 L N 0.411 121.602 121.223 -0.052 0.000 2.089 98 L HA -0.153 4.187 4.340 0.001 0.000 0.213 98 L C -0.722 176.206 176.870 0.097 0.000 1.079 98 L CA 1.154 55.981 54.840 -0.021 0.000 0.758 98 L CB -1.478 40.579 42.059 -0.004 0.000 0.891 98 L HN 0.396 nan 8.230 nan 0.000 0.433 99 P HA -0.161 nan 4.420 nan 0.000 0.222 99 P C 1.538 178.899 177.300 0.101 0.000 1.147 99 P CA 0.997 64.180 63.100 0.138 0.000 0.790 99 P CB 0.121 31.944 31.700 0.205 0.000 0.780 100 L N -1.295 120.020 121.223 0.153 0.000 2.591 100 L HA 0.086 4.426 4.340 0.001 0.000 0.228 100 L C 1.267 178.095 176.870 -0.069 0.000 1.133 100 L CA 1.542 56.403 54.840 0.035 0.000 0.880 100 L CB -0.778 41.351 42.059 0.117 0.000 1.033 100 L HN -0.160 nan 8.230 nan 0.000 0.450 101 D N -0.743 119.660 120.400 0.004 0.000 2.259 101 D HA 0.115 4.755 4.640 0.001 0.000 0.216 101 D C 1.896 178.190 176.300 -0.011 0.000 0.961 101 D CA 1.190 55.180 54.000 -0.016 0.000 0.878 101 D CB 0.476 41.309 40.800 0.056 0.000 1.009 101 D HN 0.349 nan 8.370 nan 0.000 0.490 102 A N 0.097 122.915 122.820 -0.004 0.000 2.095 102 A HA -0.054 4.266 4.320 0.001 0.000 0.212 102 A C 1.062 178.614 177.584 -0.053 0.000 1.162 102 A CA -0.032 51.983 52.037 -0.036 0.000 0.753 102 A CB -0.474 18.498 19.000 -0.047 0.000 0.840 102 A HN 0.217 nan 8.150 nan 0.000 0.468 103 H N 1.210 120.221 119.070 -0.098 0.000 3.167 103 H HA 0.001 4.558 4.556 0.001 0.000 0.306 103 H C -1.771 173.489 175.328 -0.113 0.000 0.965 103 H CA -0.682 55.289 56.048 -0.127 0.000 1.408 103 H CB 0.875 30.527 29.762 -0.183 0.000 1.406 103 H HN 0.048 nan 8.280 nan 0.000 0.576 104 P HA -0.131 nan 4.420 nan 0.000 0.222 104 P C 1.015 178.233 177.300 -0.137 0.000 1.142 104 P CA 1.385 64.318 63.100 -0.278 0.000 0.788 104 P CB 0.274 31.786 31.700 -0.314 0.000 0.767 105 E N -1.546 118.637 120.200 -0.029 0.000 2.279 105 E HA 0.011 4.361 4.350 0.001 0.000 0.199 105 E C 1.299 177.952 176.600 0.088 0.000 0.893 105 E CA 0.145 56.597 56.400 0.087 0.000 0.978 105 E CB -0.154 29.642 29.700 0.159 0.000 0.964 105 E HN -0.053 nan 8.360 nan 0.000 0.486 106 L N 1.165 122.496 121.223 0.180 0.000 2.513 106 L HA 0.298 4.638 4.340 0.001 0.000 0.222 106 L C 1.254 178.081 176.870 -0.071 0.000 1.096 106 L CA 0.780 55.569 54.840 -0.086 0.000 0.857 106 L CB -0.281 41.538 42.059 -0.399 0.000 1.026 106 L HN 0.082 nan 8.230 nan 0.000 0.469 107 G N -0.364 108.445 108.800 0.015 0.000 2.559 107 G HA2 -0.067 3.893 3.960 0.001 0.000 0.235 107 G HA3 -0.067 3.893 3.960 0.001 0.000 0.235 107 G C 0.921 175.791 174.900 -0.049 0.000 1.266 107 G CA -0.270 44.815 45.100 -0.025 0.000 0.847 107 G HN 0.199 nan 8.290 nan 0.000 0.583 108 N N 1.279 119.927 118.700 -0.087 0.000 2.104 108 N HA -0.141 4.599 4.740 0.001 0.000 0.190 108 N C 2.014 177.539 175.510 0.026 0.000 1.024 108 N CA 1.059 54.062 53.050 -0.078 0.000 0.853 108 N CB -0.124 38.293 38.487 -0.116 0.000 1.008 108 N HN 0.482 nan 8.380 nan 0.000 0.424 109 N N 1.096 119.848 118.700 0.087 0.000 2.084 109 N HA -0.056 4.685 4.740 0.001 0.000 0.190 109 N C 1.647 177.374 175.510 0.362 0.000 1.030 109 N CA 1.249 54.469 53.050 0.282 0.000 0.849 109 N CB -0.402 38.164 38.487 0.133 0.000 1.012 109 N HN 0.242 nan 8.380 nan 0.000 0.423 110 A N 0.709 123.625 122.820 0.161 0.000 1.929 110 A HA -0.086 4.235 4.320 0.001 0.000 0.216 110 A C 2.113 179.715 177.584 0.030 0.000 1.176 110 A CA 0.996 53.102 52.037 0.114 0.000 0.628 110 A CB -0.269 18.752 19.000 0.035 0.000 0.816 110 A HN 0.154 nan 8.150 nan 0.000 0.444 111 Q N -0.566 119.228 119.800 -0.011 0.000 2.119 111 Q HA -0.057 4.283 4.340 0.001 0.000 0.201 111 Q C 2.117 178.053 176.000 -0.105 0.000 0.972 111 Q CA 0.802 56.565 55.803 -0.067 0.000 0.847 111 Q CB -0.518 28.165 28.738 -0.092 0.000 0.903 111 Q HN 0.616 nan 8.270 nan 0.000 0.433 112 L N 0.387 121.550 121.223 -0.099 0.000 2.046 112 L HA -0.134 4.207 4.340 0.001 0.000 0.208 112 L C 2.043 178.712 176.870 -0.335 0.000 1.077 112 L CA 1.864 56.587 54.840 -0.195 0.000 0.747 112 L CB -0.936 41.028 42.059 -0.158 0.000 0.896 112 L HN 0.122 nan 8.230 nan 0.000 0.432 113 A N -0.032 122.564 122.820 -0.374 0.000 1.908 113 A HA -0.211 4.110 4.320 0.001 0.000 0.218 113 A C 2.464 179.885 177.584 -0.271 0.000 1.181 113 A CA 2.083 53.808 52.037 -0.520 0.000 0.627 113 A CB -0.824 17.979 19.000 -0.327 0.000 0.818 113 A HN 0.576 nan 8.150 nan 0.000 0.445 114 A N -0.737 121.987 122.820 -0.160 0.000 1.898 114 A HA 0.018 4.338 4.320 0.001 0.000 0.216 114 A C 2.120 179.639 177.584 -0.110 0.000 1.181 114 A CA 1.645 53.617 52.037 -0.107 0.000 0.620 114 A CB -0.618 18.337 19.000 -0.076 0.000 0.819 114 A HN 0.705 nan 8.150 nan 0.000 0.442 115 L N -0.101 121.035 121.223 -0.146 0.000 2.012 115 L HA -0.103 4.238 4.340 0.001 0.000 0.210 115 L C 1.921 178.689 176.870 -0.170 0.000 1.073 115 L CA 1.849 56.591 54.840 -0.163 0.000 0.748 115 L CB -0.390 41.554 42.059 -0.193 0.000 0.891 115 L HN 0.403 nan 8.230 nan 0.000 0.431 116 L N -0.471 120.651 121.223 -0.167 0.000 2.591 116 L HA 0.269 4.609 4.340 0.001 0.000 0.228 116 L C 1.229 178.231 176.870 0.221 0.000 1.133 116 L CA 0.380 55.211 54.840 -0.015 0.000 0.880 116 L CB -0.931 41.036 42.059 -0.154 0.000 1.033 116 L HN 0.525 nan 8.230 nan 0.000 0.450 117 G N 1.653 110.492 108.800 0.065 0.000 2.256 117 G HA2 -0.268 3.692 3.960 0.001 0.000 0.272 117 G HA3 -0.268 3.692 3.960 0.001 0.000 0.272 117 G C -0.159 174.700 174.900 -0.068 0.000 1.076 117 G CA -0.092 45.031 45.100 0.038 0.000 0.882 117 G HN 0.318 nan 8.290 nan 0.000 0.497 118 I N 0.397 120.876 120.570 -0.152 0.000 2.474 118 I HA 0.351 4.522 4.170 0.001 0.000 0.294 118 I C 0.463 176.504 176.117 -0.128 0.000 1.005 118 I CA -0.760 60.431 61.300 -0.182 0.000 1.113 118 I CB 2.062 39.819 38.000 -0.406 0.000 1.289 118 I HN 0.048 nan 8.210 nan 0.000 0.436 119 T N 5.491 120.007 114.554 -0.065 0.000 2.729 119 T HA 0.302 4.652 4.350 0.001 0.000 0.296 119 T C 0.384 175.067 174.700 -0.029 0.000 0.928 119 T CA -0.350 61.722 62.100 -0.047 0.000 1.045 119 T CB 0.826 69.669 68.868 -0.041 0.000 0.902 119 T HN 0.176 nan 8.240 nan 0.000 0.500 123 E N -1.243 118.900 120.200 -0.096 0.000 2.331 123 E HA 0.607 4.957 4.350 0.001 0.000 0.275 123 E C -0.195 176.329 176.600 -0.127 0.000 0.895 123 E CA -0.940 55.379 56.400 -0.134 0.000 0.753 123 E CB 2.099 31.684 29.700 -0.192 0.000 1.216 123 E HN 0.316 nan 8.360 nan 0.000 0.434 124 I N 0.790 121.197 120.570 -0.272 0.000 2.400 124 I HA 0.095 4.265 4.170 0.001 0.000 0.248 124 I C 0.521 176.509 176.117 -0.215 0.000 1.109 124 I CA 0.707 61.764 61.300 -0.405 0.000 1.425 124 I CB 0.212 37.927 38.000 -0.474 0.000 1.094 124 I HN 0.586 nan 8.210 nan 0.000 0.425 125 E N -1.171 118.888 120.200 -0.236 0.000 2.392 125 E HA 0.200 4.550 4.350 0.001 0.000 0.279 125 E C -2.042 174.414 176.600 -0.239 0.000 0.964 125 E CA -1.632 54.647 56.400 -0.201 0.000 0.777 125 E CB 2.271 31.834 29.700 -0.228 0.000 1.249 125 E HN -0.306 nan 8.360 nan 0.000 0.449 126 P HA -0.250 nan 4.420 nan 0.000 0.227 126 P C 0.611 177.797 177.300 -0.190 0.000 1.141 126 P CA 1.746 64.761 63.100 -0.140 0.000 0.964 126 P CB 0.149 31.806 31.700 -0.072 0.000 0.784 127 L N -2.651 118.409 121.223 -0.271 0.000 2.700 127 L HA 0.110 4.451 4.340 0.001 0.000 0.234 127 L C 0.087 176.702 176.870 -0.426 0.000 1.156 127 L CA -0.143 54.535 54.840 -0.270 0.000 0.946 127 L CB 0.425 42.415 42.059 -0.116 0.000 1.216 127 L HN -0.244 nan 8.230 nan 0.000 0.493 128 V N 1.699 121.312 119.914 -0.501 0.000 2.225 128 V HA 0.282 4.403 4.120 0.001 0.000 0.264 128 V C -2.105 173.700 176.094 -0.481 0.000 1.067 128 V CA -1.380 60.624 62.300 -0.493 0.000 0.903 128 V CB 0.439 31.962 31.823 -0.499 0.000 1.136 128 V HN 0.018 nan 8.190 nan 0.000 0.456 129 P HA 0.237 nan 4.420 nan 0.000 0.274 129 P C -0.599 176.194 177.300 -0.845 0.000 1.246 129 P CA -0.137 62.507 63.100 -0.761 0.000 0.795 129 P CB 1.514 32.671 31.700 -0.905 0.000 1.006 130 W N -0.347 120.596 121.300 -0.595 0.000 3.017 130 W HA 0.776 5.436 4.660 0.001 0.000 0.341 130 W C -0.973 175.646 176.519 0.167 0.000 1.180 130 W CA -0.885 56.333 57.345 -0.212 0.000 1.097 130 W CB 1.081 30.457 29.460 -0.140 0.000 1.468 130 W HN 0.759 nan 8.180 nan 0.000 0.584 131 G N 0.151 109.278 108.800 0.545 0.000 2.348 131 G HA2 0.402 4.362 3.960 0.001 0.000 0.296 131 G HA3 0.402 4.362 3.960 0.001 0.000 0.296 131 G C -2.124 172.998 174.900 0.370 0.000 1.258 131 G CA -0.870 44.353 45.100 0.205 0.000 0.868 131 G HN 0.510 nan 8.290 nan 0.000 0.488 132 E N -0.394 119.916 120.200 0.184 0.000 2.314 132 E HA 0.447 4.798 4.350 0.001 0.000 0.272 132 E C -0.592 176.035 176.600 0.046 0.000 0.884 132 E CA -0.762 55.733 56.400 0.158 0.000 0.753 132 E CB 2.838 32.627 29.700 0.147 0.000 1.213 132 E HN 0.372 nan 8.360 nan 0.000 0.432 133 L N 2.488 123.720 121.223 0.014 0.000 2.485 133 L HA 0.069 4.409 4.340 0.001 0.000 0.275 133 L C 1.032 177.860 176.870 -0.069 0.000 1.207 133 L CA 0.293 55.092 54.840 -0.068 0.000 0.855 133 L CB 0.206 42.204 42.059 -0.103 0.000 1.114 133 L HN 0.703 nan 8.230 nan 0.000 0.485 137 V N -0.925 118.902 119.914 -0.145 0.000 3.206 137 V HA 0.923 5.043 4.120 0.001 0.000 0.305 137 V C -2.908 173.105 176.094 -0.135 0.000 1.257 137 V CA -2.408 59.801 62.300 -0.151 0.000 1.057 137 V CB 2.351 34.042 31.823 -0.221 0.000 1.075 137 V HN 0.377 nan 8.190 nan 0.000 0.443 138 P HA 0.213 nan 4.420 nan 0.000 0.272 138 P C 1.003 178.153 177.300 -0.249 0.000 1.240 138 P CA 0.660 63.696 63.100 -0.107 0.000 0.791 138 P CB 0.995 32.673 31.700 -0.035 0.000 0.978 139 G N 1.032 109.619 108.800 -0.355 0.000 2.469 139 G HA2 -0.277 3.683 3.960 0.001 0.000 0.219 139 G HA3 -0.277 3.683 3.960 0.001 0.000 0.219 139 G C 1.329 175.642 174.900 -0.980 0.000 1.150 139 G CA 0.666 45.386 45.100 -0.632 0.000 0.763 139 G HN 0.476 nan 8.290 nan 0.000 0.561 140 L N 0.532 121.289 121.223 -0.776 0.000 2.042 140 L HA -0.010 4.331 4.340 0.001 0.000 0.210 140 L C 2.520 179.148 176.870 -0.403 0.000 1.076 140 L CA 2.407 56.825 54.840 -0.704 0.000 0.749 140 L CB -0.593 41.395 42.059 -0.118 0.000 0.893 140 L HN 0.368 nan 8.230 nan 0.000 0.432 141 E N -0.893 119.143 120.200 -0.273 0.000 2.077 141 E HA -0.243 4.107 4.350 0.001 0.000 0.193 141 E C 2.166 178.657 176.600 -0.182 0.000 0.989 141 E CA 1.408 57.701 56.400 -0.178 0.000 0.800 141 E CB -0.193 29.411 29.700 -0.159 0.000 0.746 141 E HN 0.452 nan 8.360 nan 0.000 0.452 142 L N 0.790 121.845 121.223 -0.280 0.000 2.046 142 L HA -0.096 4.244 4.340 0.001 0.000 0.208 142 L C 2.199 178.880 176.870 -0.314 0.000 1.077 142 L CA 2.040 56.703 54.840 -0.295 0.000 0.747 142 L CB -0.670 41.140 42.059 -0.416 0.000 0.896 142 L HN 0.059 nan 8.230 nan 0.000 0.432 143 A N -1.253 121.367 122.820 -0.334 0.000 1.892 143 A HA -0.236 4.084 4.320 0.001 0.000 0.218 143 A C 2.395 179.930 177.584 -0.082 0.000 1.188 143 A CA 2.281 54.228 52.037 -0.150 0.000 0.631 143 A CB -1.070 17.810 19.000 -0.201 0.000 0.822 143 A HN 0.541 nan 8.150 nan 0.000 0.447 144 S N -1.785 113.875 115.700 -0.068 0.000 2.402 144 S HA -0.139 4.331 4.470 0.001 0.000 0.229 144 S C 1.555 176.177 174.600 0.036 0.000 1.021 144 S CA 0.786 58.983 58.200 -0.006 0.000 0.974 144 S CB -0.446 62.759 63.200 0.008 0.000 0.800 144 S HN 0.765 nan 8.310 nan 0.000 0.484 145 W N 2.466 123.659 121.300 -0.178 0.000 2.354 145 W HA -0.171 4.489 4.660 0.000 0.000 0.315 145 W C 1.420 177.833 176.519 -0.178 0.000 1.206 145 W CA 0.927 58.167 57.345 -0.176 0.000 1.290 145 W CB -0.238 29.094 29.460 -0.214 0.000 1.152 145 W HN 0.169 nan 8.180 nan 0.000 0.489 146 I N 1.503 121.957 120.570 -0.193 0.000 2.151 146 I HA -0.322 3.849 4.170 0.001 0.000 0.243 146 I C 2.391 178.359 176.117 -0.249 0.000 1.080 146 I CA 2.271 63.386 61.300 -0.309 0.000 1.339 146 I CB -1.816 36.032 38.000 -0.254 0.000 1.039 146 I HN 0.222 nan 8.210 nan 0.000 0.409 147 E N 1.063 121.175 120.200 -0.147 0.000 2.085 147 E HA -0.209 4.142 4.350 0.001 0.000 0.194 147 E C 2.259 178.776 176.600 -0.139 0.000 0.994 147 E CA 1.587 57.928 56.400 -0.099 0.000 0.801 147 E CB 0.040 29.718 29.700 -0.037 0.000 0.743 147 E HN 0.439 nan 8.360 nan 0.000 0.453 148 A N 1.381 124.089 122.820 -0.187 0.000 1.854 148 A HA -0.106 4.214 4.320 0.001 0.000 0.214 148 A C 2.186 179.590 177.584 -0.300 0.000 1.192 148 A CA 1.185 53.099 52.037 -0.206 0.000 0.611 148 A CB -0.358 18.530 19.000 -0.187 0.000 0.832 148 A HN 0.148 nan 8.150 nan 0.000 0.442 149 R N -0.313 119.884 120.500 -0.505 0.000 2.152 149 R HA 0.031 4.372 4.340 0.001 0.000 0.232 149 R C 1.523 177.642 176.300 -0.301 0.000 1.117 149 R CA 0.963 56.760 56.100 -0.505 0.000 0.981 149 R CB -0.578 29.250 30.300 -0.786 0.000 0.870 149 R HN 0.532 nan 8.270 nan 0.000 0.451 150 L N -0.714 120.363 121.223 -0.243 0.000 2.590 150 L HA 0.231 4.571 4.340 0.001 0.000 0.227 150 L C 0.883 177.704 176.870 -0.081 0.000 1.099 150 L CA 0.342 55.096 54.840 -0.142 0.000 0.872 150 L CB 0.192 42.178 42.059 -0.121 0.000 1.088 150 L HN 0.336 nan 8.230 nan 0.000 0.479 151 G N 1.659 110.404 108.800 -0.091 0.000 2.198 151 G HA2 -0.308 3.652 3.960 0.001 0.000 0.260 151 G HA3 -0.308 3.652 3.960 0.001 0.000 0.260 151 G C 0.206 175.094 174.900 -0.020 0.000 1.025 151 G CA 0.466 45.538 45.100 -0.047 0.000 0.769 151 G HN 0.406 nan 8.290 nan 0.000 0.507 152 R N -0.707 119.778 120.500 -0.025 0.000 2.536 152 R HA 0.412 4.752 4.340 0.001 0.000 0.269 152 R C -0.577 175.726 176.300 0.006 0.000 1.113 152 R CA -0.851 55.251 56.100 0.004 0.000 0.948 152 R CB 0.895 31.211 30.300 0.027 0.000 1.237 152 R HN 0.147 nan 8.270 nan 0.000 0.441 153 K N 5.527 125.942 120.400 0.025 0.000 2.383 153 K HA 0.237 4.558 4.320 0.001 0.000 0.286 153 K C -1.970 174.669 176.600 0.067 0.000 1.051 153 K CA -1.150 55.164 56.287 0.045 0.000 0.974 153 K CB 0.754 33.287 32.500 0.055 0.000 0.968 153 K HN 0.332 nan 8.250 nan 0.000 0.475 154 P HA 0.092 nan 4.420 nan 0.000 0.278 154 P C -1.189 176.202 177.300 0.152 0.000 1.266 154 P CA -0.770 62.398 63.100 0.112 0.000 0.807 154 P CB 0.808 32.593 31.700 0.143 0.000 1.094 155 L N 2.020 123.318 121.223 0.125 0.000 2.276 155 L HA 0.539 4.879 4.340 0.001 0.000 0.286 155 L C -1.105 175.855 176.870 0.151 0.000 1.061 155 L CA -0.272 54.647 54.840 0.132 0.000 0.807 155 L CB 0.216 42.341 42.059 0.111 0.000 1.177 155 L HN 0.438 nan 8.230 nan 0.000 0.429 156 W N 6.971 128.244 121.300 -0.045 0.000 2.600 156 W HA 0.553 5.213 4.660 0.001 0.000 0.325 156 W C -1.635 174.828 176.519 -0.094 0.000 1.034 156 W CA -1.617 55.609 57.345 -0.199 0.000 1.226 156 W CB 1.363 30.753 29.460 -0.116 0.000 1.379 156 W HN 0.812 nan 8.180 nan 0.000 0.466 157 C N 6.405 125.472 119.300 -0.390 0.000 2.321 157 C HA 0.794 5.255 4.460 0.001 0.000 0.323 157 C C 0.737 175.407 174.990 -0.533 0.000 1.191 157 C CA 0.122 58.873 59.018 -0.446 0.000 1.455 157 C CB -0.146 27.553 27.740 -0.068 0.000 2.083 157 C HN 1.026 nan 8.230 nan 0.000 0.442 158 G N 4.039 112.321 108.800 -0.863 0.000 4.110 158 G HA2 0.136 4.097 3.960 0.001 0.000 0.292 158 G HA3 0.136 4.097 3.960 0.001 0.000 0.292 158 G C 0.654 175.378 174.900 -0.293 0.000 1.020 158 G CA 0.017 44.920 45.100 -0.328 0.000 0.808 158 G HN 0.784 nan 8.290 nan 0.000 0.474 159 D N 1.122 121.346 120.400 -0.294 0.000 2.158 159 D HA -0.144 4.497 4.640 0.001 0.000 0.197 159 D C 2.247 178.478 176.300 -0.116 0.000 0.995 159 D CA 1.966 55.859 54.000 -0.178 0.000 0.846 159 D CB 0.143 40.853 40.800 -0.150 0.000 0.941 159 D HN 0.498 nan 8.370 nan 0.000 0.456 160 T N -2.665 111.809 114.554 -0.134 0.000 3.132 160 T HA 0.383 4.734 4.350 0.001 0.000 0.274 160 T C 0.849 175.474 174.700 -0.125 0.000 1.011 160 T CA -0.385 61.660 62.100 -0.093 0.000 0.899 160 T CB 0.731 69.562 68.868 -0.062 0.000 1.089 160 T HN 0.016 nan 8.240 nan 0.000 0.543 161 G N 2.563 111.182 108.800 -0.303 0.000 2.572 161 G HA2 0.549 4.509 3.960 0.001 0.000 0.261 161 G HA3 0.549 4.509 3.960 0.001 0.000 0.261 161 G C -2.600 172.270 174.900 -0.051 0.000 1.197 161 G CA -1.378 43.470 45.100 -0.420 0.000 0.870 161 G HN 0.176 nan 8.290 nan 0.000 0.548 162 P HA 0.110 nan 4.420 nan 0.000 0.270 162 P C 0.607 178.100 177.300 0.321 0.000 1.227 162 P CA -0.111 63.120 63.100 0.218 0.000 0.788 162 P CB 0.879 32.697 31.700 0.197 0.000 0.926 163 E N -0.658 119.659 120.200 0.196 0.000 2.150 163 E HA -0.032 4.318 4.350 0.001 0.000 0.193 163 E C 0.004 176.685 176.600 0.134 0.000 0.985 163 E CA 0.841 57.341 56.400 0.167 0.000 0.814 163 E CB 0.100 29.862 29.700 0.104 0.000 0.752 163 E HN 0.108 nan 8.360 nan 0.000 0.466 164 V N 1.268 121.253 119.914 0.119 0.000 2.531 164 V HA 0.175 4.295 4.120 0.001 0.000 0.301 164 V C -0.479 175.660 176.094 0.076 0.000 1.034 164 V CA -0.765 61.572 62.300 0.063 0.000 0.865 164 V CB 2.076 33.921 31.823 0.036 0.000 0.995 164 V HN -0.170 nan 8.190 nan 0.000 0.424 165 V N 5.146 125.070 119.914 0.016 0.000 2.461 165 V HA 0.310 4.430 4.120 0.001 0.000 0.275 165 V C 0.574 176.692 176.094 0.040 0.000 1.047 165 V CA 0.358 62.693 62.300 0.058 0.000 0.955 165 V CB 1.231 33.061 31.823 0.012 0.000 0.988 165 V HN 1.066 nan 8.190 nan 0.000 0.471 166 Q N 4.333 124.187 119.800 0.091 0.000 2.563 166 Q HA 0.264 4.605 4.340 0.001 0.000 0.236 166 Q C 1.074 177.164 176.000 0.151 0.000 0.792 166 Q CA -0.355 55.498 55.803 0.084 0.000 0.960 166 Q CB 0.511 29.294 28.738 0.075 0.000 1.304 166 Q HN 0.662 nan 8.270 nan 0.000 0.566 167 R N 1.110 121.732 120.500 0.204 0.000 2.297 167 R HA 0.555 4.895 4.340 0.001 0.000 0.308 167 R C -1.480 175.022 176.300 0.337 0.000 1.029 167 R CA -0.227 56.054 56.100 0.301 0.000 0.929 167 R CB 1.385 31.849 30.300 0.273 0.000 1.046 167 R HN 0.098 nan 8.270 nan 0.000 0.461 168 V N 2.777 122.949 119.914 0.429 0.000 3.007 168 V HA 0.770 4.890 4.120 0.001 0.000 0.311 168 V C -0.717 175.756 176.094 0.631 0.000 1.120 168 V CA -0.792 61.785 62.300 0.462 0.000 0.980 168 V CB 1.943 33.967 31.823 0.335 0.000 1.033 168 V HN 0.991 nan 8.190 nan 0.000 0.429 169 A N 2.526 125.711 122.820 0.609 0.000 2.430 169 A HA 1.085 5.406 4.320 0.001 0.000 0.300 169 A C -1.531 176.358 177.584 0.508 0.000 1.124 169 A CA -0.586 51.761 52.037 0.516 0.000 0.766 169 A CB 1.839 21.102 19.000 0.437 0.000 1.328 169 A HN 1.612 nan 8.150 nan 0.000 0.424 170 W N -1.582 119.764 121.300 0.077 0.000 3.059 170 W HA 0.597 5.257 4.660 0.000 0.000 0.329 170 W C -1.663 174.830 176.519 -0.043 0.000 1.246 170 W CA -0.990 56.230 57.345 -0.207 0.000 1.190 170 W CB 0.729 30.094 29.460 -0.158 0.000 1.423 170 W HN 1.112 nan 8.180 nan 0.000 0.571 171 C N 3.679 123.023 119.300 0.073 0.000 2.817 171 C HA 0.644 5.105 4.460 0.001 0.000 0.385 171 C C 0.459 175.562 174.990 0.189 0.000 1.050 171 C CA 0.378 59.476 59.018 0.134 0.000 1.245 171 C CB 0.174 28.124 27.740 0.349 0.000 1.706 171 C HN 1.037 nan 8.230 nan 0.000 0.488 172 T N 3.345 118.005 114.554 0.176 0.000 2.802 172 T HA 0.614 4.965 4.350 0.001 0.000 0.305 172 T C 1.032 175.768 174.700 0.060 0.000 1.053 172 T CA 1.205 63.376 62.100 0.117 0.000 1.058 172 T CB 1.003 69.930 68.868 0.097 0.000 0.988 172 T HN 2.702 nan 8.240 nan 0.000 0.539 173 G N 0.959 109.704 108.800 -0.092 0.000 2.512 173 G HA2 -0.012 3.948 3.960 0.001 0.000 0.254 173 G HA3 -0.012 3.948 3.960 0.001 0.000 0.254 173 G C 0.498 175.179 174.900 -0.365 0.000 1.199 173 G CA 0.027 44.803 45.100 -0.540 0.000 0.941 173 G HN 1.797 nan 8.290 nan 0.000 0.569 174 G N 0.809 109.436 108.800 -0.289 0.000 3.284 174 G HA2 0.542 4.502 3.960 0.001 0.000 0.251 174 G HA3 0.542 4.502 3.960 0.001 0.000 0.251 174 G C 0.900 175.854 174.900 0.089 0.000 0.913 174 G CA 1.013 46.113 45.100 0.001 0.000 1.947 174 G HN 1.723 nan 8.290 nan 0.000 0.635 175 G N 0.100 109.015 108.800 0.192 0.000 3.523 175 G HA2 0.208 4.168 3.960 0.001 0.000 0.270 175 G HA3 0.208 4.168 3.960 0.001 0.000 0.270 175 G C 1.177 176.328 174.900 0.419 0.000 1.134 175 G CA -0.226 45.083 45.100 0.347 0.000 0.825 175 G HN 0.475 nan 8.290 nan 0.000 0.534 176 Q N 1.102 121.082 119.800 0.301 0.000 2.181 176 Q HA -0.140 4.200 4.340 0.001 0.000 0.205 176 Q C 2.600 178.641 176.000 0.069 0.000 0.980 176 Q CA 1.661 57.655 55.803 0.318 0.000 0.862 176 Q CB -0.412 28.424 28.738 0.162 0.000 0.905 176 Q HN 0.530 nan 8.270 nan 0.000 0.429 177 S N -0.661 114.976 115.700 -0.106 0.000 2.547 177 S HA -0.052 4.418 4.470 0.001 0.000 0.235 177 S C 1.073 175.510 174.600 -0.272 0.000 0.980 177 S CA 0.399 58.461 58.200 -0.231 0.000 0.941 177 S CB -0.313 62.702 63.200 -0.307 0.000 0.763 177 S HN 0.263 nan 8.310 nan 0.000 0.532 178 F N 1.048 120.963 119.950 -0.058 0.000 2.797 178 F HA 0.434 4.961 4.527 0.001 0.000 0.302 178 F C 1.654 177.091 175.800 -0.604 0.000 1.130 178 F CA -1.248 56.636 58.000 -0.193 0.000 1.387 178 F CB -0.485 38.519 39.000 0.008 0.000 1.107 178 F HN 0.240 nan 8.300 nan 0.000 0.577 179 I N -0.012 120.179 120.570 -0.631 0.000 2.226 179 I HA -0.306 3.864 4.170 0.001 0.000 0.245 179 I C 1.845 177.747 176.117 -0.359 0.000 1.100 179 I CA 1.653 62.454 61.300 -0.832 0.000 1.374 179 I CB -0.047 37.673 38.000 -0.467 0.000 1.057 179 I HN -0.033 nan 8.210 nan 0.000 0.413 180 D N -0.023 120.259 120.400 -0.196 0.000 2.117 180 D HA -0.182 4.458 4.640 0.001 0.000 0.198 180 D C 2.286 178.553 176.300 -0.055 0.000 0.982 180 D CA 1.483 55.425 54.000 -0.096 0.000 0.828 180 D CB -0.228 40.533 40.800 -0.064 0.000 0.967 180 D HN 0.323 nan 8.370 nan 0.000 0.464 181 S N 0.293 115.972 115.700 -0.035 0.000 2.383 181 S HA -0.167 4.303 4.470 0.001 0.000 0.229 181 S C 2.018 176.628 174.600 0.017 0.000 1.030 181 S CA 1.567 59.776 58.200 0.014 0.000 1.002 181 S CB -0.093 63.147 63.200 0.068 0.000 0.829 181 S HN 0.237 nan 8.310 nan 0.000 0.467 182 A N 1.304 124.094 122.820 -0.050 0.000 1.898 182 A HA 0.311 4.632 4.320 0.001 0.000 0.216 182 A C 2.513 180.158 177.584 0.103 0.000 1.181 182 A CA 1.668 53.731 52.037 0.043 0.000 0.620 182 A CB -1.430 17.586 19.000 0.027 0.000 0.819 182 A HN 0.821 nan 8.150 nan 0.000 0.442 183 A N -0.455 122.384 122.820 0.032 0.000 1.978 183 A HA -0.177 4.143 4.320 0.001 0.000 0.220 183 A C 2.211 179.812 177.584 0.029 0.000 1.170 183 A CA 1.880 53.943 52.037 0.042 0.000 0.636 183 A CB -0.412 18.593 19.000 0.007 0.000 0.810 183 A HN 0.502 nan 8.150 nan 0.000 0.448 184 R N -2.126 118.391 120.500 0.029 0.000 2.090 184 R HA -0.007 4.333 4.340 0.001 0.000 0.228 184 R C 1.790 178.088 176.300 -0.004 0.000 1.110 184 R CA 1.266 57.372 56.100 0.010 0.000 0.973 184 R CB -0.390 29.923 30.300 0.021 0.000 0.869 184 R HN 0.532 nan 8.270 nan 0.000 0.440 185 F N 0.159 120.058 119.950 -0.085 0.000 2.234 185 F HA 0.105 4.633 4.527 0.001 0.000 0.299 185 F C 0.736 176.437 175.800 -0.165 0.000 1.087 185 F CA 1.641 59.555 58.000 -0.144 0.000 1.340 185 F CB 0.183 39.072 39.000 -0.185 0.000 1.031 185 F HN 0.151 nan 8.300 nan 0.000 0.500 186 G N 1.154 109.908 108.800 -0.077 0.000 3.055 186 G HA2 0.185 4.146 3.960 0.001 0.000 0.654 186 G HA3 0.185 4.146 3.960 0.001 0.000 0.654 186 G C -1.051 173.855 174.900 0.010 0.000 1.134 186 G CA -0.333 44.703 45.100 -0.107 0.000 1.049 186 G HN 1.093 nan 8.290 nan 0.000 0.458 187 V N -1.118 118.871 119.914 0.125 0.000 3.159 187 V HA 0.883 5.003 4.120 0.001 0.000 0.308 187 V C 0.328 176.555 176.094 0.222 0.000 1.190 187 V CA -0.249 62.182 62.300 0.219 0.000 1.037 187 V CB 2.233 34.252 31.823 0.327 0.000 1.060 187 V HN 0.272 nan 8.190 nan 0.000 0.437 188 D N 1.126 121.683 120.400 0.262 0.000 2.301 188 D HA 0.489 5.129 4.640 0.001 0.000 0.206 188 D C 0.645 177.184 176.300 0.399 0.000 0.979 188 D CA 1.615 55.787 54.000 0.287 0.000 0.874 188 D CB 1.169 42.126 40.800 0.261 0.000 0.968 188 D HN 1.036 nan 8.370 nan 0.000 0.510 189 A N 0.045 123.118 122.820 0.422 0.000 2.539 189 A HA 0.576 4.896 4.320 0.001 0.000 0.296 189 A C -1.843 176.080 177.584 0.565 0.000 1.073 189 A CA -0.590 51.764 52.037 0.528 0.000 0.700 189 A CB 1.739 21.058 19.000 0.532 0.000 1.296 189 A HN -0.015 nan 8.150 nan 0.000 0.405 190 F N 1.635 121.873 119.950 0.480 0.000 2.518 190 F HA 0.780 5.307 4.527 0.000 0.000 0.323 190 F C -1.091 175.003 175.800 0.490 0.000 1.129 190 F CA -1.206 57.075 58.000 0.468 0.000 0.920 190 F CB 1.244 40.529 39.000 0.475 0.000 1.160 190 F HN 0.451 nan 8.300 nan 0.000 0.440 191 I N 5.147 125.461 120.570 -0.427 0.000 2.474 191 I HA 0.591 4.762 4.170 0.001 0.000 0.294 191 I C -0.089 175.750 176.117 -0.464 0.000 1.005 191 I CA -0.389 60.738 61.300 -0.288 0.000 1.113 191 I CB 2.250 40.191 38.000 -0.098 0.000 1.289 191 I HN 0.686 nan 8.210 nan 0.000 0.436 192 T N 2.023 116.448 114.554 -0.216 0.000 2.648 192 T HA 0.456 4.806 4.350 0.001 0.000 0.304 192 T C 0.586 175.300 174.700 0.022 0.000 1.312 192 T CA 0.172 62.252 62.100 -0.033 0.000 1.023 192 T CB 1.266 70.252 68.868 0.197 0.000 1.612 192 T HN 0.683 nan 8.240 nan 0.000 0.487 193 G N -0.192 108.646 108.800 0.063 0.000 2.486 193 G HA2 0.293 4.253 3.960 0.001 0.000 0.210 193 G HA3 0.293 4.253 3.960 0.001 0.000 0.210 193 G C 0.293 175.267 174.900 0.124 0.000 1.168 193 G CA 0.232 45.368 45.100 0.061 0.000 0.820 193 G HN 0.678 nan 8.290 nan 0.000 0.544 194 E N -1.172 119.122 120.200 0.157 0.000 2.284 194 E HA 0.609 4.959 4.350 0.001 0.000 0.255 194 E C -1.442 175.326 176.600 0.280 0.000 1.052 194 E CA -0.774 55.744 56.400 0.196 0.000 0.904 194 E CB 2.795 32.601 29.700 0.177 0.000 1.217 194 E HN -0.005 nan 8.360 nan 0.000 0.438 195 V N 0.317 120.374 119.914 0.238 0.000 2.841 195 V HA 0.463 4.584 4.120 0.001 0.000 0.310 195 V C -1.233 174.936 176.094 0.125 0.000 1.090 195 V CA -0.234 62.229 62.300 0.271 0.000 0.930 195 V CB 2.238 34.261 31.823 0.333 0.000 1.014 195 V HN 0.702 nan 8.190 nan 0.000 0.425 196 S N 2.900 118.631 115.700 0.053 0.000 2.715 196 S HA 0.429 4.900 4.470 0.001 0.000 0.307 196 S C 0.648 175.229 174.600 -0.031 0.000 1.119 196 S CA -0.408 57.798 58.200 0.010 0.000 0.937 196 S CB 1.770 64.966 63.200 -0.005 0.000 1.150 196 S HN 0.905 nan 8.310 nan 0.000 0.521 197 E N 1.526 121.712 120.200 -0.023 0.000 2.085 197 E HA -0.223 4.127 4.350 0.001 0.000 0.194 197 E C 1.770 178.331 176.600 -0.066 0.000 0.994 197 E CA 1.752 58.131 56.400 -0.035 0.000 0.801 197 E CB -0.139 29.573 29.700 0.019 0.000 0.743 197 E HN 0.762 nan 8.360 nan 0.000 0.453 198 Q N -0.709 119.084 119.800 -0.011 0.000 2.378 198 Q HA -0.020 4.320 4.340 0.001 0.000 0.205 198 Q C 1.841 177.786 176.000 -0.093 0.000 0.954 198 Q CA 1.382 57.214 55.803 0.049 0.000 0.901 198 Q CB -0.374 28.384 28.738 0.032 0.000 0.981 198 Q HN 0.038 nan 8.270 nan 0.000 0.483 199 T N 1.852 116.291 114.554 -0.191 0.000 2.759 199 T HA -0.111 4.239 4.350 0.001 0.000 0.269 199 T C 1.811 176.252 174.700 -0.431 0.000 1.042 199 T CA 1.088 62.974 62.100 -0.357 0.000 1.140 199 T CB -0.075 68.509 68.868 -0.473 0.000 0.864 199 T HN 0.213 nan 8.240 nan 0.000 0.455 200 I N 1.379 121.712 120.570 -0.396 0.000 2.226 200 I HA -0.150 4.020 4.170 0.001 0.000 0.245 200 I C 2.359 178.269 176.117 -0.345 0.000 1.100 200 I CA 1.551 62.625 61.300 -0.377 0.000 1.374 200 I CB -1.177 36.581 38.000 -0.403 0.000 1.057 200 I HN 0.393 nan 8.210 nan 0.000 0.413 201 H N -0.358 118.647 119.070 -0.108 0.000 2.462 201 H HA 0.068 4.624 4.556 0.000 0.000 0.292 201 H C 2.396 177.667 175.328 -0.094 0.000 1.049 201 H CA 1.086 57.083 56.048 -0.085 0.000 1.334 201 H CB -0.212 29.508 29.762 -0.070 0.000 1.404 201 H HN 0.230 nan 8.280 nan 0.000 0.544 202 S N 0.683 116.358 115.700 -0.042 0.000 2.382 202 S HA -0.075 4.396 4.470 0.001 0.000 0.228 202 S C 2.420 176.979 174.600 -0.068 0.000 1.027 202 S CA 0.855 59.016 58.200 -0.066 0.000 0.991 202 S CB -0.075 63.050 63.200 -0.124 0.000 0.823 202 S HN 0.549 nan 8.310 nan 0.000 0.469 203 A N 1.631 124.387 122.820 -0.107 0.000 1.898 203 A HA 0.020 4.340 4.320 0.001 0.000 0.214 203 A C 2.126 179.690 177.584 -0.034 0.000 1.183 203 A CA 0.923 52.934 52.037 -0.043 0.000 0.622 203 A CB -0.354 18.633 19.000 -0.023 0.000 0.824 203 A HN 0.365 nan 8.150 nan 0.000 0.444 204 R N -0.151 120.318 120.500 -0.051 0.000 2.073 204 R HA -0.104 4.236 4.340 0.001 0.000 0.234 204 R C 1.986 178.273 176.300 -0.022 0.000 1.134 204 R CA 1.735 57.810 56.100 -0.043 0.000 0.952 204 R CB -0.254 30.028 30.300 -0.030 0.000 0.850 204 R HN 0.644 nan 8.270 nan 0.000 0.433 205 E N -0.032 120.164 120.200 -0.006 0.000 2.285 205 E HA -0.136 4.214 4.350 0.001 0.000 0.194 205 E C 1.300 177.895 176.600 -0.009 0.000 0.997 205 E CA 0.642 57.039 56.400 -0.005 0.000 0.845 205 E CB 0.261 29.963 29.700 0.002 0.000 0.782 205 E HN 0.326 nan 8.360 nan 0.000 0.491 206 Q N -0.620 119.175 119.800 -0.008 0.000 2.247 206 Q HA 0.146 4.487 4.340 0.001 0.000 0.204 206 Q C 0.438 176.442 176.000 0.007 0.000 0.872 206 Q CA 0.222 56.025 55.803 -0.001 0.000 0.951 206 Q CB 1.242 29.981 28.738 0.001 0.000 1.099 206 Q HN 0.314 nan 8.270 nan 0.000 0.501 207 G N 1.250 110.047 108.800 -0.004 0.000 2.221 207 G HA2 -0.259 3.701 3.960 0.001 0.000 0.265 207 G HA3 -0.259 3.701 3.960 0.001 0.000 0.265 207 G C -0.188 174.713 174.900 0.003 0.000 1.041 207 G CA 0.720 45.815 45.100 -0.009 0.000 0.807 207 G HN 0.332 nan 8.290 nan 0.000 0.502 208 L N -3.659 117.577 121.223 0.021 0.000 2.309 208 L HA 0.829 5.170 4.340 0.001 0.000 0.261 208 L C 0.197 177.104 176.870 0.062 0.000 1.021 208 L CA -1.725 53.169 54.840 0.090 0.000 0.823 208 L CB 1.185 43.373 42.059 0.215 0.000 1.366 208 L HN 0.069 nan 8.230 nan 0.000 0.423 209 H N 0.771 120.019 119.070 0.297 0.000 2.548 209 H HA 0.415 4.971 4.556 0.001 0.000 0.331 209 H C -1.471 174.045 175.328 0.313 0.000 1.093 209 H CA -0.006 56.233 56.048 0.317 0.000 1.367 209 H CB 1.960 31.996 29.762 0.456 0.000 1.455 209 H HN 0.581 nan 8.280 nan 0.000 0.519 210 F N 3.487 123.485 119.950 0.079 0.000 2.551 210 F HA 0.376 4.904 4.527 0.000 0.000 0.316 210 F C -1.830 173.891 175.800 -0.132 0.000 1.089 210 F CA -1.010 57.065 58.000 0.125 0.000 0.915 210 F CB 1.097 40.181 39.000 0.139 0.000 1.186 210 F HN 0.310 nan 8.300 nan 0.000 0.456 211 Y N 3.823 123.685 120.300 -0.729 0.000 2.361 211 Y HA 0.672 5.222 4.550 0.001 0.000 0.337 211 Y C -0.284 175.062 175.900 -0.924 0.000 0.965 211 Y CA -1.176 56.575 58.100 -0.583 0.000 1.091 211 Y CB 2.017 40.342 38.460 -0.225 0.000 1.182 211 Y HN 0.825 nan 8.280 nan 0.000 0.450 212 A N 1.875 124.396 122.820 -0.498 0.000 2.341 212 A HA 0.664 4.984 4.320 0.001 0.000 0.326 212 A C 0.689 178.252 177.584 -0.035 0.000 1.402 212 A CA -0.116 51.798 52.037 -0.205 0.000 0.957 212 A CB -0.071 18.957 19.000 0.046 0.000 1.151 212 A HN 0.943 nan 8.150 nan 0.000 0.533 213 A N 2.111 124.919 122.820 -0.020 0.000 2.278 213 A HA 0.532 4.852 4.320 0.001 0.000 0.212 213 A C 1.144 178.755 177.584 0.045 0.000 1.213 213 A CA 0.570 52.612 52.037 0.009 0.000 0.840 213 A CB -0.707 18.271 19.000 -0.037 0.000 0.866 213 A HN 2.524 nan 8.150 nan 0.000 0.489 214 G N -1.765 107.085 108.800 0.083 0.000 3.233 214 G HA2 -0.135 3.825 3.960 0.001 0.000 0.686 214 G HA3 -0.135 3.825 3.960 0.001 0.000 0.686 214 G C 0.001 175.014 174.900 0.189 0.000 1.153 214 G CA 0.179 45.359 45.100 0.134 0.000 0.853 214 G HN 0.658 nan 8.290 nan 0.000 0.582 215 H N 1.067 120.217 119.070 0.133 0.000 2.333 215 H HA -0.095 4.462 4.556 0.001 0.000 0.302 215 H C 2.223 177.671 175.328 0.199 0.000 1.075 215 H CA 2.168 58.312 56.048 0.160 0.000 1.348 215 H CB 0.247 30.088 29.762 0.131 0.000 1.393 215 H HN 0.811 nan 8.280 nan 0.000 0.509 216 H N -0.199 119.060 119.070 0.315 0.000 2.389 216 H HA 0.009 4.566 4.556 0.001 0.000 0.299 216 H C 2.166 177.610 175.328 0.193 0.000 1.081 216 H CA 1.482 57.674 56.048 0.240 0.000 1.345 216 H CB -0.232 29.613 29.762 0.139 0.000 1.393 216 H HN 0.441 nan 8.280 nan 0.000 0.520 217 A N -0.346 122.618 122.820 0.239 0.000 1.902 217 A HA -0.170 4.150 4.320 0.001 0.000 0.217 217 A C 2.356 179.958 177.584 0.029 0.000 1.181 217 A CA 2.063 54.173 52.037 0.121 0.000 0.623 217 A CB -1.007 18.055 19.000 0.105 0.000 0.818 217 A HN 0.670 nan 8.150 nan 0.000 0.443 218 T N -2.794 111.791 114.554 0.052 0.000 3.129 218 T HA 0.188 4.538 4.350 0.001 0.000 0.251 218 T C 0.698 175.404 174.700 0.010 0.000 1.117 218 T CA 0.768 62.875 62.100 0.011 0.000 1.034 218 T CB 0.066 68.948 68.868 0.022 0.000 0.968 218 T HN 0.551 nan 8.240 nan 0.000 0.526 219 E N 0.342 120.560 120.200 0.031 0.000 2.789 219 E HA 0.276 4.626 4.350 0.001 0.000 0.208 219 E C 1.324 177.887 176.600 -0.061 0.000 0.988 219 E CA -0.268 56.147 56.400 0.025 0.000 1.092 219 E CB 0.512 30.366 29.700 0.258 0.000 1.066 219 E HN 0.376 nan 8.360 nan 0.000 0.465 220 R N -0.041 120.390 120.500 -0.116 0.000 2.189 220 R HA 0.047 4.387 4.340 0.001 0.000 0.203 220 R C 2.253 178.392 176.300 -0.268 0.000 1.012 220 R CA 0.789 56.806 56.100 -0.138 0.000 1.015 220 R CB 0.048 30.320 30.300 -0.047 0.000 0.938 220 R HN 0.136 nan 8.270 nan 0.000 0.472 221 G N 0.358 109.038 108.800 -0.199 0.000 2.476 221 G HA2 -0.274 3.686 3.960 0.001 0.000 0.218 221 G HA3 -0.274 3.686 3.960 0.001 0.000 0.218 221 G C 1.394 176.160 174.900 -0.224 0.000 1.164 221 G CA 1.108 46.084 45.100 -0.206 0.000 0.768 221 G HN 0.451 nan 8.290 nan 0.000 0.560 222 G N 0.786 109.459 108.800 -0.212 0.000 2.434 222 G HA2 -0.117 3.844 3.960 0.001 0.000 0.214 222 G HA3 -0.117 3.844 3.960 0.001 0.000 0.214 222 G C 1.757 176.533 174.900 -0.208 0.000 1.202 222 G CA 0.916 45.894 45.100 -0.204 0.000 0.788 222 G HN 0.380 nan 8.290 nan 0.000 0.539 223 I N 0.760 121.214 120.570 -0.194 0.000 2.335 223 I HA -0.076 4.095 4.170 0.001 0.000 0.251 223 I C 2.617 178.564 176.117 -0.283 0.000 1.129 223 I CA 1.387 62.611 61.300 -0.127 0.000 1.402 223 I CB -0.249 37.771 38.000 0.033 0.000 1.069 223 I HN 0.195 nan 8.210 nan 0.000 0.424 224 R N 0.440 120.581 120.500 -0.598 0.000 2.066 224 R HA -0.114 4.226 4.340 0.001 0.000 0.232 224 R C 2.305 178.419 176.300 -0.310 0.000 1.131 224 R CA 1.483 57.117 56.100 -0.777 0.000 0.955 224 R CB -0.489 29.256 30.300 -0.926 0.000 0.851 224 R HN 0.412 nan 8.270 nan 0.000 0.432 225 A N 1.072 123.749 122.820 -0.239 0.000 1.940 225 A HA -0.173 4.147 4.320 0.001 0.000 0.219 225 A C 2.046 179.596 177.584 -0.057 0.000 1.176 225 A CA 1.396 53.358 52.037 -0.125 0.000 0.631 225 A CB -0.618 18.306 19.000 -0.126 0.000 0.814 225 A HN 0.416 nan 8.150 nan 0.000 0.446 226 L N -0.151 121.018 121.223 -0.091 0.000 2.093 226 L HA -0.071 4.270 4.340 0.001 0.000 0.208 226 L C 2.474 179.387 176.870 0.072 0.000 1.085 226 L CA 2.436 57.255 54.840 -0.035 0.000 0.755 226 L CB -0.570 41.420 42.059 -0.115 0.000 0.904 226 L HN 0.286 nan 8.230 nan 0.000 0.435 227 S N -0.300 115.411 115.700 0.019 0.000 2.348 227 S HA -0.194 4.276 4.470 0.001 0.000 0.221 227 S C 1.767 176.400 174.600 0.054 0.000 1.033 227 S CA 1.564 59.800 58.200 0.059 0.000 1.010 227 S CB -0.381 62.874 63.200 0.091 0.000 0.891 227 S HN 0.549 nan 8.310 nan 0.000 0.442 228 E N -0.239 119.981 120.200 0.033 0.000 2.085 228 E HA -0.223 4.128 4.350 0.001 0.000 0.194 228 E C 1.789 178.416 176.600 0.046 0.000 0.994 228 E CA 1.242 57.657 56.400 0.025 0.000 0.801 228 E CB -0.205 29.501 29.700 0.010 0.000 0.743 228 E HN 0.671 nan 8.360 nan 0.000 0.453 229 W N 1.458 122.700 121.300 -0.096 0.000 2.363 229 W HA -0.144 4.516 4.660 0.001 0.000 0.296 229 W C 1.758 178.219 176.519 -0.097 0.000 1.212 229 W CA 1.209 58.492 57.345 -0.104 0.000 1.260 229 W CB -0.174 29.200 29.460 -0.145 0.000 1.131 229 W HN -0.031 nan 8.180 nan 0.000 0.530 230 L N 0.512 121.748 121.223 0.021 0.000 2.109 230 L HA -0.222 4.119 4.340 0.001 0.000 0.207 230 L C 2.282 179.029 176.870 -0.204 0.000 1.086 230 L CA 1.169 55.917 54.840 -0.153 0.000 0.760 230 L CB -0.922 41.135 42.059 -0.003 0.000 0.910 230 L HN -0.020 nan 8.230 nan 0.000 0.437 231 N N 0.155 118.786 118.700 -0.115 0.000 2.244 231 N HA -0.170 4.570 4.740 0.001 0.000 0.183 231 N C 1.674 177.093 175.510 -0.151 0.000 1.016 231 N CA 1.179 54.167 53.050 -0.104 0.000 0.866 231 N CB -0.014 38.442 38.487 -0.051 0.000 0.980 231 N HN 0.460 nan 8.380 nan 0.000 0.430 232 E N 0.127 120.208 120.200 -0.198 0.000 2.158 232 E HA 0.068 4.418 4.350 0.001 0.000 0.191 232 E C 0.860 177.268 176.600 -0.321 0.000 0.982 232 E CA 0.505 56.775 56.400 -0.218 0.000 0.823 232 E CB 0.109 29.695 29.700 -0.190 0.000 0.766 232 E HN 0.313 nan 8.360 nan 0.000 0.468 233 N N 0.453 118.836 118.700 -0.527 0.000 2.236 233 N HA 0.013 4.753 4.740 0.001 0.000 0.196 233 N C 0.191 175.450 175.510 -0.418 0.000 1.114 233 N CA 0.613 53.307 53.050 -0.593 0.000 0.859 233 N CB 1.104 38.895 38.487 -1.160 0.000 0.982 233 N HN 0.173 nan 8.380 nan 0.000 0.493 234 T N -3.552 110.816 114.554 -0.309 0.000 2.681 234 T HA 0.284 4.635 4.350 0.001 0.000 0.296 234 T C -0.606 174.009 174.700 -0.142 0.000 1.157 234 T CA -0.644 61.335 62.100 -0.201 0.000 1.025 234 T CB 1.861 70.621 68.868 -0.180 0.000 1.441 234 T HN -0.261 nan 8.240 nan 0.000 0.504 235 D N 0.489 120.831 120.400 -0.095 0.000 2.368 235 D HA 0.270 4.911 4.640 0.001 0.000 0.218 235 D C 0.471 176.742 176.300 -0.049 0.000 1.112 235 D CA -0.011 53.948 54.000 -0.067 0.000 0.834 235 D CB 0.171 40.941 40.800 -0.050 0.000 0.953 235 D HN 0.405 nan 8.370 nan 0.000 0.505 236 L N 0.753 121.945 121.223 -0.052 0.000 2.473 236 L HA 0.080 4.420 4.340 0.001 0.000 0.268 236 L C 0.834 177.692 176.870 -0.019 0.000 1.215 236 L CA 0.001 54.825 54.840 -0.027 0.000 0.823 236 L CB 0.402 42.446 42.059 -0.024 0.000 1.099 236 L HN -0.185 nan 8.230 nan 0.000 0.483 237 D N 1.503 121.903 120.400 -0.001 0.000 2.485 237 D HA 0.287 4.927 4.640 0.001 0.000 0.221 237 D C -0.997 175.317 176.300 0.022 0.000 1.112 237 D CA -0.294 53.709 54.000 0.006 0.000 0.911 237 D CB 0.852 41.657 40.800 0.009 0.000 1.019 237 D HN 0.090 nan 8.370 nan 0.000 0.516 238 V N 3.522 123.451 119.914 0.025 0.000 2.370 238 V HA 0.418 4.538 4.120 0.001 0.000 0.279 238 V C 0.542 176.679 176.094 0.071 0.000 1.029 238 V CA -0.514 61.817 62.300 0.051 0.000 0.870 238 V CB 1.608 33.461 31.823 0.050 0.000 0.984 238 V HN 0.472 nan 8.190 nan 0.000 0.451 239 T N 5.939 120.543 114.554 0.084 0.000 2.791 239 T HA 0.429 4.779 4.350 0.001 0.000 0.288 239 T C -0.624 174.157 174.700 0.135 0.000 0.999 239 T CA -0.201 61.954 62.100 0.092 0.000 0.952 239 T CB 0.743 69.641 68.868 0.049 0.000 0.938 239 T HN 0.449 nan 8.240 nan 0.000 0.444 240 F N 5.453 125.423 119.950 0.034 0.000 2.438 240 F HA 0.573 5.100 4.527 0.001 0.000 0.356 240 F C -0.614 175.212 175.800 0.045 0.000 1.099 240 F CA -1.460 56.565 58.000 0.042 0.000 1.185 240 F CB 0.160 39.180 39.000 0.033 0.000 1.115 240 F HN 0.424 nan 8.300 nan 0.000 0.526 241 I N 5.940 126.025 120.570 -0.809 0.000 2.382 241 I HA 0.168 4.339 4.170 0.001 0.000 0.286 241 I C -0.773 174.790 176.117 -0.923 0.000 1.002 241 I CA -0.889 59.991 61.300 -0.699 0.000 1.135 241 I CB 1.432 39.265 38.000 -0.279 0.000 1.288 241 I HN 0.438 nan 8.210 nan 0.000 0.448 242 D N 8.313 128.264 120.400 -0.749 0.000 2.365 242 D HA 0.311 4.951 4.640 0.001 0.000 0.237 242 D C -0.382 175.892 176.300 -0.043 0.000 1.190 242 D CA -0.071 53.783 54.000 -0.244 0.000 0.867 242 D CB 0.623 41.428 40.800 0.009 0.000 1.050 242 D HN 0.341 nan 8.370 nan 0.000 0.491 243 I N 5.667 126.263 120.570 0.044 0.000 2.330 243 I HA 0.226 4.396 4.170 0.001 0.000 0.286 243 I C -1.916 174.120 176.117 -0.135 0.000 1.025 243 I CA -2.079 59.206 61.300 -0.024 0.000 1.197 243 I CB 1.270 39.257 38.000 -0.022 0.000 1.358 243 I HN 0.135 nan 8.210 nan 0.000 0.467 244 P HA -0.095 nan 4.420 nan 0.000 0.264 244 P C -0.617 176.445 177.300 -0.396 0.000 1.173 244 P CA 0.439 63.385 63.100 -0.256 0.000 0.761 244 P CB 0.337 31.979 31.700 -0.097 0.000 0.794 245 N N 2.878 121.281 118.700 -0.495 0.000 2.578 245 N HA 0.149 4.889 4.740 0.001 0.000 0.282 245 N C -2.300 173.122 175.510 -0.147 0.000 1.119 245 N CA -1.833 51.026 53.050 -0.319 0.000 0.948 245 N CB 1.182 39.415 38.487 -0.423 0.000 1.546 245 N HN 0.080 nan 8.380 nan 0.000 0.525 246 P HA 0.067 nan 4.420 nan 0.000 0.225 246 P C 0.444 177.769 177.300 0.043 0.000 1.156 246 P CA 0.366 63.469 63.100 0.004 0.000 0.787 246 P CB 0.389 32.087 31.700 -0.003 0.000 0.802 247 A N 0.000 122.841 122.820 0.035 0.000 2.254 247 A HA 0.000 4.320 4.320 0.001 0.000 0.244 247 A CA 0.000 52.078 52.037 0.069 0.000 0.836 247 A CB 0.000 19.014 19.000 0.024 0.000 0.831 247 A HN 0.000 nan 8.150 nan 0.000 0.486