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 2hnz_1_B DATA FIRST_RESID 7 DATA SEQUENCE TVPVKLKPGM DGPKVKQWPL TEEKIKALVE ICTEMEKEGK ISKIGPENPY DATA SEQUENCE NTPVFAIKKK DSTKWRKLVD FRELNKRTQD FWXXXXXXPH PAGLKKKKSV DATA SEQUENCE TVLDVGDAYF SVPLDEDFRK YTAFTIPSIN NKTPGIRYQY NVLPQGWKGS DATA SEQUENCE PAIFQSSMTK ILEPFRKQNP DIVIYQYMDD LYVGSDLEIG QHRTKIEELR DATA SEQUENCE QHLLRWXXXX XXXXXXXXPP FLWMGYELHP DKWTVQPIVL PEKDSWTVND DATA SEQUENCE IQKLVGKLNW ASQIYPGIKV RQLCKLLRGT KALTEVIPLT EEAELELAEN DATA SEQUENCE REILKEPVHG VYYDPSKDLI AEIQKQGQGQ WTYQIYQEPF KNLKTGKYAR DATA SEQUENCE XXXXXTNDVK QLTEAVQKIT TESIVIWGKT PKFKLPIQKE TWETWWTEYW DATA SEQUENCE QATWIPEWEF VNTPPLVKLW YQ 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 7 T HA 0.000 nan 4.350 nan 0.000 0.228 7 T C 0.000 174.724 174.700 0.039 0.000 1.109 7 T CA 0.000 62.124 62.100 0.039 0.000 1.349 7 T CB 0.000 68.897 68.868 0.048 0.000 0.612 8 V N 3.957 123.896 119.914 0.042 0.000 2.530 8 V HA 0.446 4.568 4.120 0.004 0.000 0.282 8 V C -1.588 174.542 176.094 0.059 0.000 1.048 8 V CA -1.566 60.761 62.300 0.045 0.000 0.997 8 V CB 0.949 32.795 31.823 0.038 0.000 0.987 8 V HN 0.860 nan 8.190 nan 0.000 0.477 9 P HA 0.127 nan 4.420 nan 0.000 0.241 9 P C -0.169 177.171 177.300 0.066 0.000 1.760 9 P CA -0.014 63.128 63.100 0.069 0.000 1.081 9 P CB -0.006 31.730 31.700 0.061 0.000 1.975 10 V N 1.251 121.192 119.914 0.045 0.000 2.963 10 V HA 0.214 4.337 4.120 0.004 0.000 0.306 10 V C 0.745 176.838 176.094 -0.002 0.000 1.077 10 V CA 0.061 62.345 62.300 -0.027 0.000 1.124 10 V CB 0.248 31.948 31.823 -0.204 0.000 0.987 10 V HN 0.315 nan 8.190 nan 0.000 0.487 11 K N 2.065 122.460 120.400 -0.008 0.000 2.536 11 K HA 0.588 4.910 4.320 0.004 0.000 0.269 11 K C -1.202 175.476 176.600 0.130 0.000 0.965 11 K CA -0.973 55.407 56.287 0.155 0.000 0.860 11 K CB 2.526 35.076 32.500 0.084 0.000 1.423 11 K HN 0.486 nan 8.250 nan 0.000 0.438 12 L N 1.839 123.161 121.223 0.165 0.000 2.472 12 L HA 0.247 4.589 4.340 0.004 0.000 0.260 12 L C 0.668 177.516 176.870 -0.036 0.000 1.209 12 L CA -0.306 54.553 54.840 0.032 0.000 0.817 12 L CB 0.175 42.152 42.059 -0.136 0.000 1.106 12 L HN 0.394 nan 8.230 nan 0.000 0.479 13 K N 1.335 121.698 120.400 -0.062 0.000 2.440 13 K HA 0.080 4.402 4.320 0.004 0.000 0.270 13 K C -2.220 174.355 176.600 -0.042 0.000 0.980 13 K CA -1.318 54.928 56.287 -0.069 0.000 0.953 13 K CB -0.109 32.354 32.500 -0.062 0.000 0.925 13 K HN 0.280 nan 8.250 nan 0.000 0.497 14 P HA -0.107 nan 4.420 nan 0.000 0.262 14 P C 0.653 177.948 177.300 -0.007 0.000 1.182 14 P CA 0.963 64.057 63.100 -0.010 0.000 0.761 14 P CB 0.506 32.206 31.700 -0.001 0.000 0.795 15 G N 2.424 111.223 108.800 -0.001 0.000 2.417 15 G HA2 -0.299 3.663 3.960 0.004 0.000 0.233 15 G HA3 -0.299 3.663 3.960 0.004 0.000 0.233 15 G C 0.339 175.238 174.900 -0.002 0.000 1.103 15 G CA -0.018 45.084 45.100 0.004 0.000 0.647 15 G HN 0.485 nan 8.290 nan 0.000 0.512 16 M N 1.232 120.820 119.600 -0.020 0.000 2.252 16 M HA 0.375 4.857 4.480 0.004 0.000 0.333 16 M C 0.436 176.697 176.300 -0.066 0.000 1.111 16 M CA 0.396 55.674 55.300 -0.036 0.000 1.140 16 M CB 0.438 33.006 32.600 -0.053 0.000 1.538 16 M HN 0.361 nan 8.290 nan 0.000 0.448 17 D N 0.737 121.108 120.400 -0.048 0.000 2.569 17 D HA 0.551 5.194 4.640 0.004 0.000 0.266 17 D C -0.330 175.865 176.300 -0.175 0.000 1.164 17 D CA -0.276 53.699 54.000 -0.043 0.000 1.071 17 D CB 1.303 42.170 40.800 0.111 0.000 1.183 17 D HN 0.649 nan 8.370 nan 0.000 0.613 18 G N 0.046 108.721 108.800 -0.210 0.000 2.507 18 G HA2 0.422 4.384 3.960 0.004 0.000 0.271 18 G HA3 0.422 4.384 3.960 0.004 0.000 0.271 18 G C -2.248 172.699 174.900 0.077 0.000 1.189 18 G CA -0.930 43.900 45.100 -0.451 0.000 0.859 18 G HN 0.395 nan 8.290 nan 0.000 0.542 19 P HA 0.170 nan 4.420 nan 0.000 0.268 19 P C -0.816 176.645 177.300 0.269 0.000 1.205 19 P CA 0.083 63.281 63.100 0.164 0.000 0.771 19 P CB 1.043 32.832 31.700 0.149 0.000 0.858 20 K N 2.118 122.635 120.400 0.195 0.000 3.084 20 K HA 0.293 4.616 4.320 0.004 0.000 0.172 20 K C -0.635 176.034 176.600 0.115 0.000 1.078 20 K CA -0.585 55.796 56.287 0.156 0.000 0.875 20 K CB 1.054 33.618 32.500 0.107 0.000 1.064 20 K HN 0.231 nan 8.250 nan 0.000 0.597 21 V N 1.782 121.772 119.914 0.127 0.000 2.498 21 V HA 0.115 4.238 4.120 0.004 0.000 0.279 21 V C 0.437 176.593 176.094 0.103 0.000 1.048 21 V CA -0.642 61.729 62.300 0.119 0.000 0.967 21 V CB 0.931 32.834 31.823 0.134 0.000 0.988 21 V HN 0.339 nan 8.190 nan 0.000 0.473 22 K N 3.722 124.183 120.400 0.102 0.000 2.448 22 K HA 0.093 4.415 4.320 0.004 0.000 0.278 22 K C -0.069 176.589 176.600 0.097 0.000 1.009 22 K CA 0.190 56.525 56.287 0.079 0.000 0.995 22 K CB 0.425 32.970 32.500 0.076 0.000 0.917 22 K HN 0.721 nan 8.250 nan 0.000 0.481 23 Q N 3.909 123.736 119.800 0.044 0.000 2.294 23 Q HA 0.192 4.535 4.340 0.004 0.000 0.257 23 Q C -1.437 174.595 176.000 0.054 0.000 0.955 23 Q CA -0.150 55.673 55.803 0.033 0.000 0.936 23 Q CB 0.410 29.135 28.738 -0.022 0.000 1.188 23 Q HN 0.614 nan 8.270 nan 0.000 0.420 24 W N 7.437 128.745 121.300 0.015 0.000 2.216 24 W HA 0.283 4.945 4.660 0.003 0.000 0.326 24 W C -1.782 174.744 176.519 0.011 0.000 1.319 24 W CA -1.585 55.808 57.345 0.080 0.000 1.213 24 W CB 0.698 30.310 29.460 0.252 0.000 1.171 24 W HN 0.593 nan 8.180 nan 0.000 0.557 25 P HA 0.027 nan 4.420 nan 0.000 0.267 25 P C -0.912 176.474 177.300 0.144 0.000 1.200 25 P CA 0.543 63.586 63.100 -0.096 0.000 0.772 25 P CB 0.957 32.473 31.700 -0.308 0.000 0.855 26 L N 1.355 122.605 121.223 0.045 0.000 2.303 26 L HA 0.493 4.835 4.340 0.004 0.000 0.266 26 L C 1.140 177.998 176.870 -0.020 0.000 1.011 26 L CA -0.947 53.916 54.840 0.038 0.000 0.818 26 L CB 1.744 43.793 42.059 -0.017 0.000 1.326 26 L HN 0.375 nan 8.230 nan 0.000 0.435 27 T N -3.629 110.898 114.554 -0.044 0.000 2.910 27 T HA 0.091 4.443 4.350 0.004 0.000 0.293 27 T C 0.818 175.467 174.700 -0.085 0.000 1.015 27 T CA -0.553 61.509 62.100 -0.064 0.000 1.094 27 T CB 1.497 70.323 68.868 -0.069 0.000 0.968 27 T HN 0.786 nan 8.240 nan 0.000 0.521 28 E N 0.751 120.909 120.200 -0.071 0.000 2.233 28 E HA -0.276 4.076 4.350 0.004 0.000 0.199 28 E C 1.785 178.315 176.600 -0.117 0.000 1.004 28 E CA 1.542 57.894 56.400 -0.079 0.000 0.819 28 E CB 0.010 29.677 29.700 -0.055 0.000 0.738 28 E HN 0.889 nan 8.360 nan 0.000 0.478 29 E N -0.126 120.001 120.200 -0.122 0.000 2.047 29 E HA -0.193 4.160 4.350 0.004 0.000 0.191 29 E C 1.774 178.127 176.600 -0.413 0.000 0.987 29 E CA 1.051 57.340 56.400 -0.185 0.000 0.799 29 E CB 0.194 29.846 29.700 -0.079 0.000 0.752 29 E HN 0.103 nan 8.360 nan 0.000 0.449 30 K N 0.343 120.518 120.400 -0.374 0.000 2.103 30 K HA -0.065 4.258 4.320 0.004 0.000 0.204 30 K C 2.193 178.577 176.600 -0.360 0.000 1.052 30 K CA 0.600 56.594 56.287 -0.488 0.000 0.945 30 K CB -0.427 31.919 32.500 -0.256 0.000 0.722 30 K HN 0.232 nan 8.250 nan 0.000 0.443 31 I N 1.783 122.217 120.570 -0.227 0.000 2.163 31 I HA -0.301 3.872 4.170 0.004 0.000 0.243 31 I C 2.371 178.384 176.117 -0.174 0.000 1.085 31 I CA 1.501 62.706 61.300 -0.159 0.000 1.347 31 I CB -0.189 37.747 38.000 -0.107 0.000 1.044 31 I HN 0.139 nan 8.210 nan 0.000 0.408 32 K N 0.577 120.856 120.400 -0.201 0.000 2.020 32 K HA -0.240 4.082 4.320 0.004 0.000 0.212 32 K C 2.276 178.738 176.600 -0.229 0.000 1.050 32 K CA 1.777 57.955 56.287 -0.181 0.000 0.929 32 K CB -0.455 31.943 32.500 -0.170 0.000 0.714 32 K HN 0.361 nan 8.250 nan 0.000 0.443 33 A N 1.562 124.130 122.820 -0.421 0.000 1.892 33 A HA -0.188 4.135 4.320 0.004 0.000 0.218 33 A C 2.152 179.596 177.584 -0.234 0.000 1.188 33 A CA 1.493 53.246 52.037 -0.473 0.000 0.631 33 A CB -0.783 17.556 19.000 -1.101 0.000 0.822 33 A HN 0.216 nan 8.150 nan 0.000 0.447 34 L N -0.568 120.527 121.223 -0.213 0.000 2.191 34 L HA -0.146 4.196 4.340 0.004 0.000 0.212 34 L C 2.443 179.292 176.870 -0.036 0.000 1.103 34 L CA 0.866 55.646 54.840 -0.101 0.000 0.769 34 L CB -0.364 41.642 42.059 -0.088 0.000 0.908 34 L HN 0.283 nan 8.230 nan 0.000 0.438 35 V N -0.362 119.527 119.914 -0.042 0.000 2.488 35 V HA -0.238 3.885 4.120 0.004 0.000 0.246 35 V C 2.386 178.484 176.094 0.007 0.000 1.046 35 V CA 1.702 64.009 62.300 0.012 0.000 1.053 35 V CB -0.239 31.580 31.823 -0.007 0.000 0.679 35 V HN 0.483 nan 8.190 nan 0.000 0.458 36 E N 0.455 120.639 120.200 -0.026 0.000 2.028 36 E HA -0.198 4.155 4.350 0.004 0.000 0.191 36 E C 2.239 178.840 176.600 0.002 0.000 0.988 36 E CA 1.709 58.104 56.400 -0.009 0.000 0.799 36 E CB -0.163 29.527 29.700 -0.016 0.000 0.755 36 E HN 0.557 nan 8.360 nan 0.000 0.447 37 I N 0.872 121.439 120.570 -0.005 0.000 2.091 37 I HA -0.403 3.769 4.170 0.004 0.000 0.239 37 I C 2.720 178.828 176.117 -0.015 0.000 1.061 37 I CA 1.233 62.538 61.300 0.007 0.000 1.317 37 I CB -0.583 37.424 38.000 0.012 0.000 1.031 37 I HN 0.383 nan 8.210 nan 0.000 0.401 38 C N 0.390 119.662 119.300 -0.047 0.000 2.413 38 C HA -0.175 4.287 4.460 0.004 0.000 0.276 38 C C 3.045 177.964 174.990 -0.119 0.000 1.248 38 C CA 1.591 60.515 59.018 -0.157 0.000 1.742 38 C CB -1.239 26.382 27.740 -0.199 0.000 2.017 38 C HN 0.542 nan 8.230 nan 0.000 0.481 39 T N 0.302 114.856 114.554 0.000 0.000 2.737 39 T HA -0.214 4.138 4.350 0.004 0.000 0.269 39 T C 1.715 176.422 174.700 0.013 0.000 1.040 39 T CA 2.002 64.125 62.100 0.037 0.000 1.142 39 T CB -0.300 68.596 68.868 0.045 0.000 0.861 39 T HN 0.576 nan 8.240 nan 0.000 0.456 40 E N 0.780 120.985 120.200 0.008 0.000 2.107 40 E HA 0.070 4.423 4.350 0.004 0.000 0.191 40 E C 2.053 178.666 176.600 0.022 0.000 0.982 40 E CA 1.004 57.417 56.400 0.022 0.000 0.809 40 E CB -0.294 29.426 29.700 0.033 0.000 0.756 40 E HN 0.466 nan 8.360 nan 0.000 0.459 41 M N -0.118 119.478 119.600 -0.006 0.000 2.319 41 M HA -0.086 4.397 4.480 0.004 0.000 0.265 41 M C 2.172 178.432 176.300 -0.067 0.000 1.068 41 M CA 1.305 56.594 55.300 -0.019 0.000 1.118 41 M CB -0.052 32.506 32.600 -0.070 0.000 1.395 41 M HN 0.156 nan 8.290 nan 0.000 0.435 42 E N 0.823 120.976 120.200 -0.078 0.000 2.028 42 E HA -0.190 4.162 4.350 0.004 0.000 0.191 42 E C 1.755 178.357 176.600 0.004 0.000 0.988 42 E CA 1.207 57.588 56.400 -0.032 0.000 0.799 42 E CB 0.159 29.887 29.700 0.046 0.000 0.755 42 E HN 0.360 nan 8.360 nan 0.000 0.447 43 K N 0.204 120.613 120.400 0.015 0.000 2.211 43 K HA -0.156 4.167 4.320 0.004 0.000 0.204 43 K C 1.179 177.794 176.600 0.024 0.000 1.047 43 K CA 1.466 57.766 56.287 0.022 0.000 0.935 43 K CB 0.010 32.524 32.500 0.024 0.000 0.728 43 K HN 0.243 nan 8.250 nan 0.000 0.452 44 E N -0.430 119.787 120.200 0.027 0.000 2.437 44 E HA 0.099 4.451 4.350 0.004 0.000 0.195 44 E C 0.557 177.174 176.600 0.028 0.000 1.029 44 E CA 0.081 56.505 56.400 0.041 0.000 0.948 44 E CB 0.667 30.411 29.700 0.073 0.000 1.082 44 E HN 0.378 nan 8.360 nan 0.000 0.456 45 G N 2.395 111.200 108.800 0.008 0.000 2.200 45 G HA2 -0.370 3.593 3.960 0.004 0.000 0.267 45 G HA3 -0.370 3.593 3.960 0.004 0.000 0.267 45 G C 1.156 176.036 174.900 -0.033 0.000 0.993 45 G CA 0.859 45.956 45.100 -0.006 0.000 0.701 45 G HN 0.154 nan 8.290 nan 0.000 0.524 46 K N -0.296 120.067 120.400 -0.062 0.000 2.097 46 K HA 0.086 4.408 4.320 0.004 0.000 0.205 46 K C 1.771 178.267 176.600 -0.174 0.000 1.050 46 K CA 1.748 57.944 56.287 -0.151 0.000 0.938 46 K CB -0.197 32.156 32.500 -0.245 0.000 0.718 46 K HN 0.896 nan 8.250 nan 0.000 0.442 47 I N -3.850 116.611 120.570 -0.183 0.000 3.322 47 I HA 0.469 4.641 4.170 0.004 0.000 0.313 47 I C -0.721 175.346 176.117 -0.083 0.000 1.129 47 I CA -0.963 60.212 61.300 -0.210 0.000 0.963 47 I CB 2.460 40.224 38.000 -0.393 0.000 1.273 47 I HN -0.324 nan 8.210 nan 0.000 0.473 48 S N 0.741 116.435 115.700 -0.009 0.000 2.556 48 S HA 0.437 4.910 4.470 0.004 0.000 0.271 48 S C -1.033 173.648 174.600 0.135 0.000 1.135 48 S CA -0.939 57.303 58.200 0.071 0.000 0.858 48 S CB 1.962 65.163 63.200 0.001 0.000 1.114 48 S HN 0.454 nan 8.310 nan 0.000 0.468 49 K N 2.011 122.437 120.400 0.044 0.000 2.319 49 K HA 0.427 4.749 4.320 0.004 0.000 0.265 49 K C 0.098 176.607 176.600 -0.151 0.000 1.000 49 K CA -0.063 56.115 56.287 -0.181 0.000 0.943 49 K CB 0.221 32.595 32.500 -0.210 0.000 0.950 49 K HN 0.716 nan 8.250 nan 0.000 0.485 50 I N -2.931 117.515 120.570 -0.207 0.000 2.934 50 I HA 0.576 4.748 4.170 0.004 0.000 0.306 50 I C 0.291 176.320 176.117 -0.146 0.000 1.110 50 I CA -1.173 60.035 61.300 -0.152 0.000 1.019 50 I CB 2.112 40.025 38.000 -0.145 0.000 1.227 50 I HN 0.471 nan 8.210 nan 0.000 0.434 51 G N 1.677 110.409 108.800 -0.114 0.000 2.557 51 G HA2 0.513 4.476 3.960 0.004 0.000 0.292 51 G HA3 0.513 4.476 3.960 0.004 0.000 0.292 51 G C -1.772 173.065 174.900 -0.104 0.000 1.237 51 G CA -1.323 43.714 45.100 -0.104 0.000 0.978 51 G HN 0.627 nan 8.290 nan 0.000 0.498 52 P HA -0.033 nan 4.420 nan 0.000 0.242 52 P C 1.051 178.293 177.300 -0.097 0.000 1.197 52 P CA 0.685 63.728 63.100 -0.095 0.000 0.765 52 P CB 0.308 31.958 31.700 -0.083 0.000 0.936 53 E N -0.430 119.715 120.200 -0.091 0.000 2.511 53 E HA -0.063 4.290 4.350 0.004 0.000 0.196 53 E C 0.202 176.736 176.600 -0.109 0.000 1.066 53 E CA 0.184 56.530 56.400 -0.089 0.000 0.871 53 E CB -0.546 29.111 29.700 -0.071 0.000 0.863 53 E HN 0.111 nan 8.360 nan 0.000 0.520 54 N N 2.080 120.711 118.700 -0.115 0.000 2.469 54 N HA 0.131 4.874 4.740 0.004 0.000 0.253 54 N C -1.997 173.403 175.510 -0.184 0.000 0.970 54 N CA -1.884 51.093 53.050 -0.122 0.000 0.940 54 N CB 1.755 40.203 38.487 -0.066 0.000 1.128 54 N HN -0.089 nan 8.380 nan 0.000 0.503 55 P HA 0.142 nan 4.420 nan 0.000 0.268 55 P C -0.525 176.548 177.300 -0.379 0.000 1.329 55 P CA -0.038 62.845 63.100 -0.361 0.000 0.899 55 P CB 0.160 31.619 31.700 -0.401 0.000 1.378 56 Y N 1.177 121.476 120.300 -0.002 0.000 2.295 56 Y HA 0.502 5.054 4.550 0.004 0.000 0.331 56 Y C 1.006 176.926 175.900 0.033 0.000 1.311 56 Y CA -0.063 58.059 58.100 0.037 0.000 1.430 56 Y CB 0.398 38.901 38.460 0.071 0.000 1.339 56 Y HN -0.088 nan 8.280 nan 0.000 0.552 57 N N -1.125 117.728 118.700 0.256 0.000 2.635 57 N HA 0.307 5.049 4.740 0.004 0.000 0.260 57 N C -1.992 173.620 175.510 0.171 0.000 1.078 57 N CA -0.413 52.739 53.050 0.170 0.000 1.012 57 N CB 1.389 39.934 38.487 0.096 0.000 1.677 57 N HN 0.532 nan 8.380 nan 0.000 0.514 58 T N 3.720 118.375 114.554 0.169 0.000 2.824 58 T HA 0.557 4.910 4.350 0.004 0.000 0.282 58 T C -2.743 171.984 174.700 0.045 0.000 0.993 58 T CA -1.043 61.122 62.100 0.108 0.000 0.967 58 T CB 1.946 70.852 68.868 0.064 0.000 0.960 58 T HN 0.333 nan 8.240 nan 0.000 0.441 59 P HA 0.243 nan 4.420 nan 0.000 0.271 59 P C -0.683 176.454 177.300 -0.272 0.000 1.218 59 P CA -0.298 62.734 63.100 -0.113 0.000 0.780 59 P CB 1.030 32.714 31.700 -0.026 0.000 0.901 60 V N 3.949 123.592 119.914 -0.452 0.000 2.864 60 V HA 0.712 4.834 4.120 0.004 0.000 0.314 60 V C -1.365 174.310 176.094 -0.698 0.000 1.073 60 V CA -0.730 61.309 62.300 -0.434 0.000 0.956 60 V CB 1.296 32.927 31.823 -0.320 0.000 1.023 60 V HN 0.358 nan 8.190 nan 0.000 0.435 61 F N 3.240 123.160 119.950 -0.049 0.000 2.626 61 F HA 0.862 5.391 4.527 0.004 0.000 0.311 61 F C 0.249 176.006 175.800 -0.071 0.000 1.088 61 F CA -0.354 57.606 58.000 -0.066 0.000 0.949 61 F CB 2.158 41.095 39.000 -0.106 0.000 1.322 61 F HN 0.721 nan 8.300 nan 0.000 0.461 62 A N 2.609 125.511 122.820 0.135 0.000 2.317 62 A HA 0.933 5.255 4.320 0.004 0.000 0.327 62 A C -0.826 176.897 177.584 0.231 0.000 1.178 62 A CA -0.615 51.499 52.037 0.130 0.000 0.817 62 A CB 0.762 19.726 19.000 -0.060 0.000 1.189 62 A HN 0.763 nan 8.150 nan 0.000 0.489 63 I N -1.317 119.427 120.570 0.290 0.000 2.969 63 I HA 0.595 4.767 4.170 0.004 0.000 0.307 63 I C -0.548 175.620 176.117 0.085 0.000 1.149 63 I CA -1.069 60.337 61.300 0.176 0.000 1.008 63 I CB 2.167 40.208 38.000 0.067 0.000 1.232 63 I HN 0.620 nan 8.210 nan 0.000 0.435 64 K N 3.395 123.704 120.400 -0.152 0.000 2.249 64 K HA 0.337 4.659 4.320 0.004 0.000 0.280 64 K C -0.632 175.816 176.600 -0.252 0.000 1.033 64 K CA -0.507 55.544 56.287 -0.394 0.000 0.946 64 K CB 0.966 33.178 32.500 -0.480 0.000 1.005 64 K HN 0.605 nan 8.250 nan 0.000 0.469 65 K N 3.806 124.046 120.400 -0.267 0.000 2.312 65 K HA 0.034 4.356 4.320 0.004 0.000 0.287 65 K C -0.183 176.291 176.600 -0.211 0.000 1.062 65 K CA -0.276 55.881 56.287 -0.217 0.000 0.934 65 K CB 1.000 33.386 32.500 -0.189 0.000 1.027 65 K HN 0.458 nan 8.250 nan 0.000 0.478 66 K N 3.812 124.094 120.400 -0.197 0.000 2.472 66 K HA -0.121 4.201 4.320 0.004 0.000 0.280 66 K C -0.847 175.668 176.600 -0.141 0.000 1.028 66 K CA 0.360 56.554 56.287 -0.156 0.000 1.045 66 K CB 0.182 32.596 32.500 -0.143 0.000 0.902 66 K HN 0.599 nan 8.250 nan 0.000 0.478 67 D N 2.680 123.004 120.400 -0.126 0.000 2.904 67 D HA -0.162 4.481 4.640 0.004 0.000 0.231 67 D C -0.036 176.200 176.300 -0.108 0.000 1.185 67 D CA 1.383 55.319 54.000 -0.108 0.000 0.783 67 D CB -1.092 39.649 40.800 -0.098 0.000 0.961 67 D HN 0.582 nan 8.370 nan 0.000 0.409 68 S N -1.857 113.766 115.700 -0.129 0.000 2.290 68 S HA 0.053 4.525 4.470 0.004 0.000 0.266 68 S C 0.990 175.507 174.600 -0.139 0.000 0.995 68 S CA 1.128 59.253 58.200 -0.124 0.000 1.482 68 S CB 0.430 63.549 63.200 -0.135 0.000 1.176 68 S HN 0.399 nan 8.310 nan 0.000 0.599 69 T N 0.962 115.407 114.554 -0.181 0.000 8.709 69 T HA -0.212 4.141 4.350 0.004 0.000 0.337 69 T C -0.185 174.366 174.700 -0.250 0.000 1.937 69 T CA 2.113 64.090 62.100 -0.205 0.000 2.878 69 T CB -1.133 67.663 68.868 -0.120 0.000 2.537 69 T HN 0.573 nan 8.240 nan 0.000 1.198 70 K N -0.230 120.041 120.400 -0.215 0.000 2.123 70 K HA 0.475 4.797 4.320 0.004 0.000 0.259 70 K C -0.459 176.012 176.600 -0.216 0.000 0.960 70 K CA -0.702 55.494 56.287 -0.151 0.000 0.872 70 K CB 0.843 33.307 32.500 -0.059 0.000 1.079 70 K HN 0.197 nan 8.250 nan 0.000 0.440 71 W N 1.903 123.177 121.300 -0.043 0.000 2.251 71 W HA 0.290 4.952 4.660 0.004 0.000 0.329 71 W C 0.510 177.003 176.519 -0.043 0.000 1.234 71 W CA -0.238 57.081 57.345 -0.043 0.000 1.228 71 W CB 0.672 30.111 29.460 -0.034 0.000 1.135 71 W HN 0.357 nan 8.180 nan 0.000 0.576 72 R N 2.819 123.460 120.500 0.234 0.000 2.599 72 R HA 0.347 4.689 4.340 0.004 0.000 0.295 72 R C -0.802 175.583 176.300 0.141 0.000 0.963 72 R CA -0.935 55.239 56.100 0.124 0.000 0.883 72 R CB 1.116 31.441 30.300 0.041 0.000 1.171 72 R HN 0.471 nan 8.270 nan 0.000 0.450 73 K N 4.360 124.819 120.400 0.098 0.000 2.276 73 K HA 0.185 4.507 4.320 0.004 0.000 0.285 73 K C -1.226 175.424 176.600 0.084 0.000 1.062 73 K CA -0.560 55.764 56.287 0.061 0.000 0.918 73 K CB 0.713 33.219 32.500 0.010 0.000 1.055 73 K HN 0.371 nan 8.250 nan 0.000 0.477 74 L N 6.182 127.468 121.223 0.105 0.000 2.316 74 L HA 0.344 4.687 4.340 0.004 0.000 0.280 74 L C -1.438 175.517 176.870 0.141 0.000 1.006 74 L CA -0.538 54.398 54.840 0.159 0.000 0.836 74 L CB 1.540 43.725 42.059 0.210 0.000 1.221 74 L HN 0.348 nan 8.230 nan 0.000 0.418 75 V N 4.040 123.982 119.914 0.047 0.000 2.394 75 V HA 0.288 4.411 4.120 0.004 0.000 0.282 75 V C -0.133 175.908 176.094 -0.087 0.000 1.031 75 V CA -0.603 61.595 62.300 -0.169 0.000 0.881 75 V CB 1.423 32.943 31.823 -0.505 0.000 0.982 75 V HN 0.707 nan 8.190 nan 0.000 0.451 76 D N 3.763 124.159 120.400 -0.007 0.000 2.558 76 D HA 0.187 4.829 4.640 0.004 0.000 0.221 76 D C 0.457 176.794 176.300 0.063 0.000 1.143 76 D CA -0.195 53.879 54.000 0.124 0.000 1.010 76 D CB -0.259 40.729 40.800 0.313 0.000 1.068 76 D HN 0.470 nan 8.370 nan 0.000 0.511 77 F N 1.168 121.225 119.950 0.179 0.000 2.716 77 F HA 0.169 4.699 4.527 0.005 0.000 0.301 77 F C 2.148 178.040 175.800 0.153 0.000 1.210 77 F CA -0.337 57.768 58.000 0.175 0.000 1.422 77 F CB 0.152 39.280 39.000 0.213 0.000 1.073 77 F HN 0.147 nan 8.300 nan 0.000 0.525 78 R N 0.240 120.890 120.500 0.250 0.000 2.083 78 R HA -0.214 4.129 4.340 0.004 0.000 0.237 78 R C 2.120 178.506 176.300 0.142 0.000 1.137 78 R CA 1.679 57.867 56.100 0.146 0.000 0.951 78 R CB -0.201 30.111 30.300 0.020 0.000 0.851 78 R HN 0.186 nan 8.270 nan 0.000 0.434 79 E N 0.844 121.134 120.200 0.151 0.000 2.047 79 E HA -0.158 4.195 4.350 0.004 0.000 0.191 79 E C 1.766 178.457 176.600 0.152 0.000 0.987 79 E CA 0.869 57.346 56.400 0.128 0.000 0.799 79 E CB -0.278 29.497 29.700 0.125 0.000 0.752 79 E HN 0.117 nan 8.360 nan 0.000 0.449 80 L N 1.111 122.472 121.223 0.231 0.000 1.989 80 L HA -0.220 4.122 4.340 0.004 0.000 0.211 80 L C 1.659 178.679 176.870 0.250 0.000 1.071 80 L CA 2.037 57.015 54.840 0.231 0.000 0.749 80 L CB -0.990 41.269 42.059 0.333 0.000 0.890 80 L HN 0.118 nan 8.230 nan 0.000 0.431 81 N N 0.334 119.208 118.700 0.290 0.000 2.061 81 N HA -0.242 4.501 4.740 0.004 0.000 0.193 81 N C 1.771 177.345 175.510 0.107 0.000 1.030 81 N CA 1.870 55.046 53.050 0.209 0.000 0.856 81 N CB -0.375 38.209 38.487 0.163 0.000 1.023 81 N HN 0.450 nan 8.380 nan 0.000 0.424 82 K N 0.436 120.887 120.400 0.085 0.000 2.211 82 K HA -0.050 4.272 4.320 0.004 0.000 0.204 82 K C 1.463 178.076 176.600 0.022 0.000 1.047 82 K CA 0.996 57.306 56.287 0.038 0.000 0.935 82 K CB -0.012 32.508 32.500 0.033 0.000 0.728 82 K HN 0.282 nan 8.250 nan 0.000 0.452 83 R N 0.065 120.591 120.500 0.043 0.000 2.334 83 R HA 0.091 4.434 4.340 0.004 0.000 0.216 83 R C 0.063 176.378 176.300 0.026 0.000 0.905 83 R CA 0.125 56.230 56.100 0.008 0.000 1.064 83 R CB 0.548 30.835 30.300 -0.021 0.000 1.046 83 R HN -0.066 nan 8.270 nan 0.000 0.508 84 T N 3.080 117.685 114.554 0.085 0.000 2.780 84 T HA 0.043 4.396 4.350 0.004 0.000 0.294 84 T C 0.108 174.736 174.700 -0.120 0.000 0.949 84 T CA -0.402 61.770 62.100 0.120 0.000 1.074 84 T CB 1.228 70.285 68.868 0.316 0.000 0.910 84 T HN 0.267 nan 8.240 nan 0.000 0.501 85 Q N 2.832 122.489 119.800 -0.238 0.000 2.352 85 Q HA -0.031 4.312 4.340 0.004 0.000 0.326 85 Q C -0.876 174.628 176.000 -0.825 0.000 1.135 85 Q CA 0.101 55.616 55.803 -0.479 0.000 1.000 85 Q CB 0.132 28.556 28.738 -0.524 0.000 1.237 85 Q HN 0.504 nan 8.270 nan 0.000 0.409 86 D N 1.509 121.406 120.400 -0.838 0.000 2.344 86 D HA 0.273 4.915 4.640 0.004 0.000 0.244 86 D C -1.055 174.398 176.300 -1.413 0.000 1.134 86 D CA 0.043 53.431 54.000 -1.021 0.000 0.930 86 D CB 0.378 40.425 40.800 -1.256 0.000 1.175 86 D HN 0.394 nan 8.370 nan 0.000 0.437 87 F N 0.946 120.380 119.950 -0.860 0.000 2.426 87 F HA 0.457 4.987 4.527 0.004 0.000 0.348 87 F C -0.220 175.274 175.800 -0.511 0.000 1.124 87 F CA -0.641 57.002 58.000 -0.595 0.000 1.008 87 F CB 0.833 39.617 39.000 -0.360 0.000 1.139 87 F HN 0.150 nan 8.300 nan 0.000 0.452 96 H N 1.532 120.680 119.070 0.130 0.000 2.652 96 H HA 0.516 5.075 4.556 0.004 0.000 0.298 96 H C -2.065 173.205 175.328 -0.097 0.000 1.076 96 H CA -1.733 54.300 56.048 -0.024 0.000 1.360 96 H CB 0.599 30.317 29.762 -0.072 0.000 1.421 96 H HN 0.006 nan 8.280 nan 0.000 0.464 97 P HA 0.167 nan 4.420 nan 0.000 0.271 97 P C 0.131 177.016 177.300 -0.692 0.000 1.380 97 P CA -0.113 62.716 63.100 -0.451 0.000 0.992 97 P CB 0.717 32.269 31.700 -0.248 0.000 1.230 98 A N 3.340 125.868 122.820 -0.486 0.000 2.225 98 A HA -0.026 4.296 4.320 0.004 0.000 0.215 98 A C 2.128 179.535 177.584 -0.295 0.000 1.164 98 A CA 1.610 53.410 52.037 -0.395 0.000 0.710 98 A CB -0.898 17.975 19.000 -0.211 0.000 0.780 98 A HN 0.555 nan 8.150 nan 0.000 0.473 99 G N -0.401 108.245 108.800 -0.256 0.000 2.430 99 G HA2 0.002 3.964 3.960 0.004 0.000 0.216 99 G HA3 0.002 3.964 3.960 0.004 0.000 0.216 99 G C 1.347 176.138 174.900 -0.183 0.000 1.146 99 G CA 0.807 45.800 45.100 -0.178 0.000 0.793 99 G HN 0.470 nan 8.290 nan 0.000 0.537 100 L N 1.844 122.936 121.223 -0.218 0.000 2.051 100 L HA -0.159 4.184 4.340 0.004 0.000 0.214 100 L C 2.898 179.654 176.870 -0.191 0.000 1.076 100 L CA 2.727 57.472 54.840 -0.159 0.000 0.758 100 L CB -0.500 41.465 42.059 -0.157 0.000 0.890 100 L HN 0.469 nan 8.230 nan 0.000 0.433 101 K N -1.089 119.151 120.400 -0.266 0.000 2.097 101 K HA -0.178 4.144 4.320 0.004 0.000 0.205 101 K C 2.002 178.405 176.600 -0.328 0.000 1.050 101 K CA 1.466 57.539 56.287 -0.357 0.000 0.938 101 K CB -0.516 31.761 32.500 -0.371 0.000 0.718 101 K HN 0.283 nan 8.250 nan 0.000 0.442 102 K N 1.154 121.413 120.400 -0.235 0.000 2.147 102 K HA -0.053 4.269 4.320 0.004 0.000 0.205 102 K C 0.490 176.990 176.600 -0.167 0.000 1.049 102 K CA 0.801 56.977 56.287 -0.185 0.000 0.936 102 K CB -0.082 32.335 32.500 -0.138 0.000 0.722 102 K HN 0.002 nan 8.250 nan 0.000 0.446 103 K N 1.427 121.736 120.400 -0.152 0.000 2.440 103 K HA -0.058 4.264 4.320 0.004 0.000 0.270 103 K C 0.931 177.449 176.600 -0.137 0.000 0.980 103 K CA 0.655 56.872 56.287 -0.117 0.000 0.953 103 K CB 0.473 32.927 32.500 -0.077 0.000 0.925 103 K HN -0.068 nan 8.250 nan 0.000 0.497 104 K N 0.082 120.414 120.400 -0.113 0.000 2.186 104 K HA 0.022 4.345 4.320 0.004 0.000 0.202 104 K C -0.102 176.489 176.600 -0.014 0.000 1.052 104 K CA 0.764 56.987 56.287 -0.106 0.000 0.965 104 K CB 0.237 32.661 32.500 -0.126 0.000 0.746 104 K HN 0.687 nan 8.250 nan 0.000 0.457 105 S N -0.004 115.671 115.700 -0.042 0.000 2.548 105 S HA 0.470 4.942 4.470 0.004 0.000 0.276 105 S C -0.964 173.592 174.600 -0.074 0.000 1.129 105 S CA -1.047 57.169 58.200 0.027 0.000 0.931 105 S CB 2.177 65.333 63.200 -0.073 0.000 1.068 105 S HN -0.056 nan 8.310 nan 0.000 0.480 106 V N 1.630 121.576 119.914 0.053 0.000 2.638 106 V HA 0.780 4.902 4.120 0.004 0.000 0.306 106 V C -1.000 175.236 176.094 0.236 0.000 1.052 106 V CA -0.021 62.384 62.300 0.175 0.000 0.885 106 V CB 1.887 33.837 31.823 0.211 0.000 0.999 106 V HN 1.047 nan 8.190 nan 0.000 0.424 107 T N 6.229 120.956 114.554 0.289 0.000 2.794 107 T HA 0.590 4.943 4.350 0.004 0.000 0.280 107 T C -0.367 174.418 174.700 0.142 0.000 0.987 107 T CA -0.292 61.938 62.100 0.217 0.000 0.993 107 T CB 1.448 70.424 68.868 0.180 0.000 0.939 107 T HN 0.660 nan 8.240 nan 0.000 0.449 108 V N 4.696 124.668 119.914 0.096 0.000 2.509 108 V HA 0.462 4.584 4.120 0.004 0.000 0.284 108 V C -0.475 175.594 176.094 -0.042 0.000 1.047 108 V CA -0.772 61.473 62.300 -0.093 0.000 0.952 108 V CB 1.253 33.010 31.823 -0.110 0.000 0.988 108 V HN 0.560 nan 8.190 nan 0.000 0.469 109 L N 3.414 124.573 121.223 -0.107 0.000 2.362 109 L HA 0.523 4.865 4.340 0.004 0.000 0.271 109 L C -0.255 176.528 176.870 -0.145 0.000 1.002 109 L CA -0.391 54.391 54.840 -0.098 0.000 0.818 109 L CB 1.704 43.715 42.059 -0.080 0.000 1.298 109 L HN 0.654 nan 8.230 nan 0.000 0.420 110 D N 1.585 121.878 120.400 -0.179 0.000 2.494 110 D HA 0.167 4.809 4.640 0.004 0.000 0.217 110 D C 0.703 176.882 176.300 -0.201 0.000 1.153 110 D CA -0.132 53.760 54.000 -0.181 0.000 0.954 110 D CB 0.582 41.259 40.800 -0.204 0.000 1.034 110 D HN 0.278 nan 8.370 nan 0.000 0.518 111 V N 1.849 121.641 119.914 -0.204 0.000 3.415 111 V HA 0.356 4.478 4.120 0.004 0.000 0.325 111 V C 1.842 177.678 176.094 -0.430 0.000 1.313 111 V CA 0.334 62.466 62.300 -0.280 0.000 1.228 111 V CB -0.006 31.665 31.823 -0.253 0.000 1.131 111 V HN 0.366 nan 8.190 nan 0.000 0.433 112 G N 0.932 109.541 108.800 -0.318 0.000 2.476 112 G HA2 -0.278 3.684 3.960 0.004 0.000 0.218 112 G HA3 -0.278 3.684 3.960 0.004 0.000 0.218 112 G C 1.039 175.710 174.900 -0.382 0.000 1.164 112 G CA 1.205 46.134 45.100 -0.284 0.000 0.768 112 G HN 0.525 nan 8.290 nan 0.000 0.560 113 D N 0.721 120.877 120.400 -0.406 0.000 2.357 113 D HA -0.002 4.641 4.640 0.004 0.000 0.216 113 D C 2.590 178.696 176.300 -0.323 0.000 0.973 113 D CA 0.873 54.572 54.000 -0.501 0.000 0.912 113 D CB -0.245 40.307 40.800 -0.413 0.000 0.900 113 D HN 0.342 nan 8.370 nan 0.000 0.501 114 A N -0.087 122.488 122.820 -0.408 0.000 1.898 114 A HA -0.208 4.115 4.320 0.004 0.000 0.216 114 A C 1.714 179.193 177.584 -0.175 0.000 1.181 114 A CA 0.897 52.724 52.037 -0.350 0.000 0.620 114 A CB -0.859 17.710 19.000 -0.717 0.000 0.819 114 A HN 0.204 nan 8.150 nan 0.000 0.442 115 Y N -0.823 119.357 120.300 -0.200 0.000 2.193 115 Y HA -0.218 4.334 4.550 0.004 0.000 0.285 115 Y C 1.958 178.053 175.900 0.326 0.000 1.166 115 Y CA 0.797 58.910 58.100 0.022 0.000 1.181 115 Y CB -1.172 37.338 38.460 0.083 0.000 0.976 115 Y HN 0.339 nan 8.280 nan 0.000 0.520 116 F N -0.937 119.124 119.950 0.184 0.000 2.529 116 F HA -0.144 4.385 4.527 0.004 0.000 0.297 116 F C 2.187 178.080 175.800 0.154 0.000 1.114 116 F CA 0.888 58.986 58.000 0.164 0.000 1.467 116 F CB -0.901 38.172 39.000 0.122 0.000 1.096 116 F HN -0.113 nan 8.300 nan 0.000 0.586 117 S N -0.710 115.205 115.700 0.358 0.000 2.597 117 S HA 0.244 4.716 4.470 0.004 0.000 0.224 117 S C 0.110 174.853 174.600 0.239 0.000 0.955 117 S CA -0.008 58.352 58.200 0.266 0.000 0.933 117 S CB -0.058 63.296 63.200 0.256 0.000 0.788 117 S HN -0.125 nan 8.310 nan 0.000 0.488 118 V N 3.257 123.325 119.914 0.257 0.000 2.482 118 V HA 0.383 4.506 4.120 0.004 0.000 0.295 118 V C -2.676 173.505 176.094 0.145 0.000 1.026 118 V CA -2.187 60.237 62.300 0.207 0.000 0.856 118 V CB 1.702 33.700 31.823 0.291 0.000 1.001 118 V HN 0.050 nan 8.190 nan 0.000 0.424 119 P HA 0.161 nan 4.420 nan 0.000 0.269 119 P C -0.657 176.688 177.300 0.075 0.000 1.209 119 P CA -0.187 62.957 63.100 0.074 0.000 0.776 119 P CB 0.648 32.382 31.700 0.058 0.000 0.876 120 L N 2.722 123.981 121.223 0.061 0.000 2.343 120 L HA 0.387 4.730 4.340 0.004 0.000 0.275 120 L C 0.030 176.938 176.870 0.062 0.000 1.056 120 L CA -0.655 54.218 54.840 0.056 0.000 0.804 120 L CB 0.571 42.642 42.059 0.020 0.000 1.203 120 L HN 0.236 nan 8.230 nan 0.000 0.440 121 D N 2.163 122.609 120.400 0.078 0.000 2.586 121 D HA -0.123 4.519 4.640 0.004 0.000 0.234 121 D C 0.990 177.347 176.300 0.095 0.000 1.132 121 D CA 0.529 54.584 54.000 0.093 0.000 0.860 121 D CB 0.932 41.805 40.800 0.122 0.000 1.159 121 D HN 0.702 nan 8.370 nan 0.000 0.490 122 E N 2.842 123.079 120.200 0.062 0.000 2.160 122 E HA -0.210 4.142 4.350 0.004 0.000 0.195 122 E C 0.846 177.458 176.600 0.020 0.000 0.991 122 E CA 1.561 57.981 56.400 0.033 0.000 0.810 122 E CB -0.021 29.692 29.700 0.021 0.000 0.742 122 E HN 0.553 nan 8.360 nan 0.000 0.466 123 D N -1.384 119.048 120.400 0.054 0.000 2.340 123 D HA -0.028 4.615 4.640 0.004 0.000 0.220 123 D C 0.436 176.741 176.300 0.008 0.000 1.039 123 D CA 0.115 54.128 54.000 0.021 0.000 0.866 123 D CB 0.080 40.912 40.800 0.054 0.000 0.913 123 D HN 0.234 nan 8.370 nan 0.000 0.523 124 F N 1.034 120.936 119.950 -0.081 0.000 2.678 124 F HA 0.169 4.698 4.527 0.004 0.000 0.291 124 F C 2.091 177.767 175.800 -0.207 0.000 1.123 124 F CA -0.046 57.913 58.000 -0.069 0.000 1.395 124 F CB 0.258 39.253 39.000 -0.007 0.000 1.121 124 F HN -0.265 nan 8.300 nan 0.000 0.592 125 R N 1.217 121.659 120.500 -0.095 0.000 2.134 125 R HA -0.266 4.077 4.340 0.004 0.000 0.248 125 R C 2.179 178.338 176.300 -0.236 0.000 1.143 125 R CA 2.376 58.405 56.100 -0.118 0.000 0.957 125 R CB -0.767 29.498 30.300 -0.057 0.000 0.867 125 R HN 0.380 nan 8.270 nan 0.000 0.441 126 K N -0.205 119.966 120.400 -0.381 0.000 2.160 126 K HA -0.199 4.123 4.320 0.004 0.000 0.206 126 K C 1.523 177.896 176.600 -0.378 0.000 1.047 126 K CA 1.818 57.889 56.287 -0.360 0.000 0.930 126 K CB -0.452 31.812 32.500 -0.393 0.000 0.720 126 K HN 0.237 nan 8.250 nan 0.000 0.450 127 Y N 2.461 122.469 120.300 -0.487 0.000 2.509 127 Y HA -0.064 4.489 4.550 0.004 0.000 0.293 127 Y C 2.266 178.026 175.900 -0.234 0.000 1.133 127 Y CA 1.147 58.874 58.100 -0.622 0.000 1.283 127 Y CB -0.632 37.197 38.460 -1.052 0.000 1.001 127 Y HN 0.320 nan 8.280 nan 0.000 0.555 128 T N -2.114 112.449 114.554 0.015 0.000 3.235 128 T HA 0.521 4.873 4.350 0.004 0.000 0.251 128 T C 0.747 175.696 174.700 0.414 0.000 1.060 128 T CA -0.055 62.255 62.100 0.349 0.000 0.949 128 T CB -0.758 68.328 68.868 0.363 0.000 1.020 128 T HN 0.198 nan 8.240 nan 0.000 0.564 129 A N 1.758 124.702 122.820 0.207 0.000 2.498 129 A HA 0.562 4.885 4.320 0.004 0.000 0.239 129 A C -0.047 177.640 177.584 0.172 0.000 1.068 129 A CA -0.478 51.610 52.037 0.086 0.000 0.766 129 A CB -0.368 18.666 19.000 0.057 0.000 1.003 129 A HN 0.804 nan 8.150 nan 0.000 0.497 130 F N -0.816 119.190 119.950 0.092 0.000 2.664 130 F HA 0.852 5.382 4.527 0.004 0.000 0.317 130 F C -0.420 175.398 175.800 0.030 0.000 1.108 130 F CA -0.884 57.141 58.000 0.041 0.000 0.957 130 F CB 1.249 40.254 39.000 0.009 0.000 1.365 130 F HN 0.383 nan 8.300 nan 0.000 0.475 131 T N 2.118 116.833 114.554 0.268 0.000 2.893 131 T HA 0.568 4.920 4.350 0.004 0.000 0.293 131 T C -0.767 174.039 174.700 0.177 0.000 1.027 131 T CA -0.440 61.728 62.100 0.114 0.000 0.988 131 T CB 1.750 70.622 68.868 0.007 0.000 1.043 131 T HN 0.622 nan 8.240 nan 0.000 0.461 132 I N 5.398 126.051 120.570 0.138 0.000 2.304 132 I HA 0.294 4.467 4.170 0.004 0.000 0.291 132 I C -1.841 174.280 176.117 0.006 0.000 1.018 132 I CA -2.199 59.158 61.300 0.095 0.000 1.260 132 I CB 1.540 39.619 38.000 0.131 0.000 1.390 132 I HN 0.334 nan 8.210 nan 0.000 0.475 133 P HA 0.216 nan 4.420 nan 0.000 0.279 133 P C -0.836 176.433 177.300 -0.052 0.000 1.276 133 P CA -0.358 62.715 63.100 -0.046 0.000 0.801 133 P CB 1.399 33.065 31.700 -0.056 0.000 1.127 134 S N -0.546 115.119 115.700 -0.059 0.000 2.634 134 S HA 0.529 5.002 4.470 0.004 0.000 0.296 134 S C 0.108 174.672 174.600 -0.060 0.000 1.104 134 S CA -0.922 57.243 58.200 -0.058 0.000 0.920 134 S CB 0.654 63.820 63.200 -0.057 0.000 1.111 134 S HN 0.214 nan 8.310 nan 0.000 0.493 135 I N 2.768 123.304 120.570 -0.056 0.000 2.533 135 I HA 0.204 4.377 4.170 0.004 0.000 0.284 135 I C 1.147 177.233 176.117 -0.052 0.000 1.109 135 I CA 0.515 61.783 61.300 -0.054 0.000 1.412 135 I CB -0.577 37.395 38.000 -0.047 0.000 1.396 135 I HN 1.085 nan 8.210 nan 0.000 0.543 136 N N 5.271 123.938 118.700 -0.056 0.000 2.693 136 N HA -0.304 4.439 4.740 0.004 0.000 0.249 136 N C 0.320 175.798 175.510 -0.053 0.000 1.119 136 N CA 1.281 54.299 53.050 -0.053 0.000 0.717 136 N CB -1.171 37.290 38.487 -0.043 0.000 1.071 136 N HN 0.909 nan 8.380 nan 0.000 0.555 137 N N -2.226 116.439 118.700 -0.058 0.000 2.741 137 N HA -0.309 4.433 4.740 0.004 0.000 0.251 137 N C 0.570 176.049 175.510 -0.050 0.000 1.112 137 N CA 0.958 53.974 53.050 -0.056 0.000 0.750 137 N CB -0.621 37.832 38.487 -0.055 0.000 1.119 137 N HN 0.741 nan 8.380 nan 0.000 0.561 138 K N -0.091 120.280 120.400 -0.048 0.000 2.360 138 K HA -0.083 4.240 4.320 0.004 0.000 0.201 138 K C 0.495 177.068 176.600 -0.046 0.000 1.046 138 K CA 1.610 57.871 56.287 -0.043 0.000 0.945 138 K CB -0.041 32.435 32.500 -0.040 0.000 0.750 138 K HN 0.351 nan 8.250 nan 0.000 0.464 139 T N -2.673 111.850 114.554 -0.052 0.000 3.291 139 T HA 0.188 4.540 4.350 0.004 0.000 0.344 139 T C -2.338 172.324 174.700 -0.063 0.000 1.293 139 T CA -1.567 60.499 62.100 -0.056 0.000 1.108 139 T CB 1.905 70.739 68.868 -0.057 0.000 1.231 139 T HN -0.219 nan 8.240 nan 0.000 0.474 140 P HA -0.109 nan 4.420 nan 0.000 0.224 140 P C 0.953 178.204 177.300 -0.082 0.000 1.154 140 P CA 2.168 65.224 63.100 -0.074 0.000 0.868 140 P CB -0.621 31.032 31.700 -0.079 0.000 0.782 141 G N -0.744 108.003 108.800 -0.088 0.000 2.770 141 G HA2 -0.011 3.951 3.960 0.004 0.000 0.686 141 G HA3 -0.011 3.951 3.960 0.004 0.000 0.686 141 G C -0.784 174.036 174.900 -0.133 0.000 1.180 141 G CA -0.665 44.380 45.100 -0.092 0.000 0.767 141 G HN 0.112 nan 8.290 nan 0.000 0.646 142 I N 2.139 122.625 120.570 -0.140 0.000 2.471 142 I HA 0.339 4.511 4.170 0.004 0.000 0.286 142 I C 0.991 176.905 176.117 -0.339 0.000 1.079 142 I CA -0.107 61.033 61.300 -0.267 0.000 1.398 142 I CB 0.680 38.553 38.000 -0.212 0.000 1.403 142 I HN 0.414 nan 8.210 nan 0.000 0.530 143 R N 6.216 126.429 120.500 -0.478 0.000 2.514 143 R HA 0.628 4.971 4.340 0.004 0.000 0.301 143 R C -1.301 174.611 176.300 -0.647 0.000 0.962 143 R CA -0.718 55.114 56.100 -0.446 0.000 0.882 143 R CB 2.120 32.245 30.300 -0.290 0.000 1.143 143 R HN 0.422 nan 8.270 nan 0.000 0.452 144 Y N -0.075 119.837 120.300 -0.647 0.000 2.644 144 Y HA 0.306 4.859 4.550 0.004 0.000 0.338 144 Y C -0.124 175.342 175.900 -0.723 0.000 1.119 144 Y CA -0.836 56.835 58.100 -0.715 0.000 1.060 144 Y CB 2.153 40.029 38.460 -0.974 0.000 1.294 144 Y HN 0.454 nan 8.280 nan 0.000 0.472 145 Q N 0.496 120.157 119.800 -0.230 0.000 2.377 145 Q HA 0.449 4.792 4.340 0.004 0.000 0.279 145 Q C -2.182 173.778 176.000 -0.067 0.000 1.049 145 Q CA -0.858 54.884 55.803 -0.100 0.000 0.825 145 Q CB 1.976 30.674 28.738 -0.066 0.000 1.401 145 Q HN 0.710 nan 8.270 nan 0.000 0.404 146 Y N 1.904 122.243 120.300 0.067 0.000 2.346 146 Y HA 0.187 4.739 4.550 0.004 0.000 0.330 146 Y C 0.687 176.566 175.900 -0.035 0.000 1.178 146 Y CA 0.651 58.767 58.100 0.027 0.000 1.331 146 Y CB 1.178 39.657 38.460 0.032 0.000 1.253 146 Y HN 0.779 nan 8.280 nan 0.000 0.529 147 N N 0.141 118.891 118.700 0.083 0.000 2.273 147 N HA 0.110 4.852 4.740 0.004 0.000 0.192 147 N C -0.535 175.003 175.510 0.047 0.000 1.132 147 N CA 0.027 53.100 53.050 0.039 0.000 0.887 147 N CB 0.826 39.315 38.487 0.003 0.000 1.048 147 N HN 0.367 nan 8.380 nan 0.000 0.490 148 V N -1.672 118.277 119.914 0.059 0.000 3.284 148 V HA 0.491 4.614 4.120 0.004 0.000 0.309 148 V C -0.050 176.061 176.094 0.028 0.000 1.190 148 V CA -1.223 61.100 62.300 0.039 0.000 1.038 148 V CB 0.884 32.690 31.823 -0.028 0.000 1.198 148 V HN -0.095 nan 8.190 nan 0.000 0.465 149 L N 3.300 124.554 121.223 0.052 0.000 2.500 149 L HA 0.336 4.678 4.340 0.004 0.000 0.272 149 L C -2.104 174.704 176.870 -0.103 0.000 1.149 149 L CA -1.148 53.700 54.840 0.013 0.000 0.897 149 L CB 0.489 42.574 42.059 0.044 0.000 1.178 149 L HN 0.563 nan 8.230 nan 0.000 0.473 150 P HA 0.139 nan 4.420 nan 0.000 0.288 150 P C -1.250 175.941 177.300 -0.182 0.000 1.267 150 P CA -0.718 62.021 63.100 -0.602 0.000 0.815 150 P CB 0.905 31.683 31.700 -1.537 0.000 0.989 151 Q N 1.083 120.969 119.800 0.144 0.000 2.300 151 Q HA 0.343 4.685 4.340 0.004 0.000 0.280 151 Q C 1.208 177.392 176.000 0.308 0.000 1.033 151 Q CA 0.587 56.570 55.803 0.300 0.000 0.903 151 Q CB -0.165 28.816 28.738 0.405 0.000 1.195 151 Q HN 0.881 nan 8.270 nan 0.000 0.386 152 G N 1.744 110.710 108.800 0.277 0.000 2.217 152 G HA2 -0.267 3.695 3.960 0.004 0.000 0.246 152 G HA3 -0.267 3.695 3.960 0.004 0.000 0.246 152 G C -0.608 174.486 174.900 0.324 0.000 0.990 152 G CA -0.122 45.198 45.100 0.366 0.000 0.627 152 G HN 0.692 nan 8.290 nan 0.000 0.522 153 W N 2.546 123.745 121.300 -0.169 0.000 2.316 153 W HA 0.650 5.312 4.660 0.004 0.000 0.311 153 W C 1.258 177.606 176.519 -0.284 0.000 1.217 153 W CA -0.685 56.420 57.345 -0.400 0.000 1.199 153 W CB 0.969 29.970 29.460 -0.766 0.000 1.202 153 W HN 0.109 nan 8.180 nan 0.000 0.528 154 K N 3.243 123.333 120.400 -0.516 0.000 2.173 154 K HA -0.199 4.124 4.320 0.004 0.000 0.207 154 K C 1.889 177.829 176.600 -1.099 0.000 1.046 154 K CA 2.103 58.017 56.287 -0.622 0.000 0.929 154 K CB -0.510 31.761 32.500 -0.381 0.000 0.720 154 K HN 0.791 nan 8.250 nan 0.000 0.453 155 G N -0.296 107.118 108.800 -2.311 0.000 2.422 155 G HA2 -0.187 3.775 3.960 0.004 0.000 0.218 155 G HA3 -0.187 3.775 3.960 0.004 0.000 0.218 155 G C 1.390 175.374 174.900 -1.527 0.000 1.140 155 G CA 0.777 44.326 45.100 -2.585 0.000 0.775 155 G HN 0.294 nan 8.290 nan 0.000 0.545 156 S N 1.669 116.760 115.700 -1.015 0.000 2.354 156 S HA -0.095 4.378 4.470 0.004 0.000 0.219 156 S C 0.437 174.729 174.600 -0.514 0.000 1.035 156 S CA 1.695 59.441 58.200 -0.756 0.000 1.037 156 S CB -0.937 61.434 63.200 -1.381 0.000 0.956 156 S HN 0.408 nan 8.310 nan 0.000 0.428 157 P HA -0.116 nan 4.420 nan 0.000 0.218 157 P C 1.125 178.342 177.300 -0.137 0.000 1.146 157 P CA 1.664 64.741 63.100 -0.038 0.000 0.813 157 P CB -0.073 31.583 31.700 -0.075 0.000 0.778 158 A N 0.561 123.120 122.820 -0.435 0.000 1.840 158 A HA -0.077 4.245 4.320 0.004 0.000 0.214 158 A C 2.344 179.690 177.584 -0.397 0.000 1.198 158 A CA 1.192 52.908 52.037 -0.536 0.000 0.608 158 A CB -1.471 16.810 19.000 -1.198 0.000 0.839 158 A HN 0.107 nan 8.150 nan 0.000 0.443 159 I N -1.793 118.493 120.570 -0.474 0.000 2.850 159 I HA -0.174 3.999 4.170 0.004 0.000 0.266 159 I C 1.876 177.983 176.117 -0.018 0.000 1.257 159 I CA 1.150 62.311 61.300 -0.233 0.000 1.465 159 I CB -0.127 37.747 38.000 -0.209 0.000 1.091 159 I HN 0.435 nan 8.210 nan 0.000 0.467 160 F N 0.575 120.456 119.950 -0.114 0.000 2.724 160 F HA 0.062 4.591 4.527 0.004 0.000 0.306 160 F C 2.136 177.923 175.800 -0.020 0.000 1.100 160 F CA 0.006 58.007 58.000 0.001 0.000 1.255 160 F CB 0.106 39.210 39.000 0.173 0.000 1.072 160 F HN -0.111 nan 8.300 nan 0.000 0.589 161 Q N 1.213 121.079 119.800 0.110 0.000 1.943 161 Q HA -0.296 4.046 4.340 0.004 0.000 0.213 161 Q C 2.418 178.402 176.000 -0.026 0.000 1.017 161 Q CA 3.478 59.315 55.803 0.056 0.000 0.874 161 Q CB -0.834 27.903 28.738 -0.003 0.000 0.960 161 Q HN 0.479 nan 8.270 nan 0.000 0.417 162 S N -0.659 114.997 115.700 -0.073 0.000 2.412 162 S HA -0.337 4.136 4.470 0.004 0.000 0.246 162 S C 2.178 176.665 174.600 -0.188 0.000 1.073 162 S CA 2.348 60.484 58.200 -0.106 0.000 1.186 162 S CB -1.580 61.556 63.200 -0.108 0.000 1.084 162 S HN 0.499 nan 8.310 nan 0.000 0.434 163 S N 0.723 116.216 115.700 -0.346 0.000 2.400 163 S HA -0.121 4.352 4.470 0.004 0.000 0.232 163 S C 1.818 176.156 174.600 -0.435 0.000 1.025 163 S CA 1.682 59.563 58.200 -0.532 0.000 0.993 163 S CB -0.568 62.067 63.200 -0.941 0.000 0.808 163 S HN 0.541 nan 8.310 nan 0.000 0.478 164 M N 1.063 120.516 119.600 -0.246 0.000 2.319 164 M HA 0.053 4.536 4.480 0.004 0.000 0.265 164 M C 1.895 178.223 176.300 0.047 0.000 1.068 164 M CA 1.559 56.918 55.300 0.098 0.000 1.118 164 M CB -1.103 31.709 32.600 0.354 0.000 1.395 164 M HN 0.197 nan 8.290 nan 0.000 0.435 165 T N 0.697 115.249 114.554 -0.004 0.000 2.701 165 T HA -0.132 4.220 4.350 0.004 0.000 0.263 165 T C 1.814 176.513 174.700 -0.002 0.000 1.040 165 T CA 1.522 63.631 62.100 0.016 0.000 1.147 165 T CB -0.285 68.586 68.868 0.004 0.000 0.865 165 T HN 0.327 nan 8.240 nan 0.000 0.426 166 K N 1.985 122.339 120.400 -0.077 0.000 2.074 166 K HA -0.130 4.193 4.320 0.004 0.000 0.209 166 K C 2.268 178.793 176.600 -0.124 0.000 1.048 166 K CA 1.589 57.806 56.287 -0.116 0.000 0.926 166 K CB -0.624 31.748 32.500 -0.214 0.000 0.713 166 K HN 0.606 nan 8.250 nan 0.000 0.444 167 I N -1.688 118.783 120.570 -0.165 0.000 3.001 167 I HA -0.100 4.073 4.170 0.004 0.000 0.268 167 I C 1.749 178.115 176.117 0.414 0.000 1.267 167 I CA 0.781 62.063 61.300 -0.030 0.000 1.472 167 I CB -0.139 37.881 38.000 0.034 0.000 1.089 167 I HN -0.025 nan 8.210 nan 0.000 0.468 168 L N 0.796 122.147 121.223 0.213 0.000 2.616 168 L HA 0.116 4.459 4.340 0.004 0.000 0.229 168 L C 2.390 179.371 176.870 0.185 0.000 1.110 168 L CA 0.226 55.175 54.840 0.181 0.000 0.884 168 L CB -0.188 41.947 42.059 0.126 0.000 1.115 168 L HN 0.321 nan 8.230 nan 0.000 0.481 169 E N 1.680 121.988 120.200 0.180 0.000 2.068 169 E HA -0.255 4.098 4.350 0.004 0.000 0.207 169 E C -0.680 176.029 176.600 0.182 0.000 1.032 169 E CA 2.163 58.656 56.400 0.155 0.000 0.839 169 E CB -0.681 29.096 29.700 0.128 0.000 0.758 169 E HN 0.296 nan 8.360 nan 0.000 0.457 170 P HA -0.185 nan 4.420 nan 0.000 0.210 170 P C 1.537 178.948 177.300 0.184 0.000 1.191 170 P CA 1.254 64.506 63.100 0.254 0.000 0.917 170 P CB -0.529 31.424 31.700 0.422 0.000 0.778 171 F N 0.872 120.801 119.950 -0.036 0.000 2.111 171 F HA -0.244 4.286 4.527 0.004 0.000 0.300 171 F C 2.742 178.528 175.800 -0.023 0.000 1.088 171 F CA 1.799 59.737 58.000 -0.104 0.000 1.243 171 F CB -0.653 38.175 39.000 -0.287 0.000 0.996 171 F HN -0.222 nan 8.300 nan 0.000 0.483 172 R N 0.677 121.284 120.500 0.179 0.000 2.105 172 R HA -0.144 4.199 4.340 0.004 0.000 0.239 172 R C 2.027 178.354 176.300 0.044 0.000 1.135 172 R CA 1.577 57.748 56.100 0.117 0.000 0.967 172 R CB -0.286 30.087 30.300 0.121 0.000 0.861 172 R HN 0.081 nan 8.270 nan 0.000 0.442 173 K N -0.807 119.615 120.400 0.036 0.000 2.242 173 K HA -0.000 4.322 4.320 0.004 0.000 0.200 173 K C 1.823 178.404 176.600 -0.032 0.000 1.050 173 K CA 0.650 56.944 56.287 0.012 0.000 0.981 173 K CB 0.126 32.646 32.500 0.034 0.000 0.795 173 K HN 0.130 nan 8.250 nan 0.000 0.477 174 Q N 1.450 121.208 119.800 -0.070 0.000 2.436 174 Q HA -0.043 4.299 4.340 0.004 0.000 0.209 174 Q C -0.536 175.331 176.000 -0.222 0.000 0.965 174 Q CA 1.124 56.847 55.803 -0.134 0.000 0.910 174 Q CB 0.131 28.776 28.738 -0.155 0.000 0.980 174 Q HN 0.170 nan 8.270 nan 0.000 0.491 175 N N -1.018 117.543 118.700 -0.233 0.000 2.639 175 N HA 0.185 4.927 4.740 0.004 0.000 0.265 175 N C -2.613 172.840 175.510 -0.094 0.000 1.689 175 N CA -0.688 52.230 53.050 -0.220 0.000 0.813 175 N CB 1.485 39.716 38.487 -0.426 0.000 1.353 175 N HN 0.022 nan 8.380 nan 0.000 0.510 176 P HA -0.080 nan 4.420 nan 0.000 0.250 176 P C 0.257 177.556 177.300 -0.001 0.000 1.239 176 P CA 0.890 63.985 63.100 -0.008 0.000 0.756 176 P CB 0.067 31.763 31.700 -0.005 0.000 1.013 177 D N -0.556 119.838 120.400 -0.010 0.000 2.346 177 D HA -0.023 4.619 4.640 0.004 0.000 0.206 177 D C 0.838 177.154 176.300 0.027 0.000 1.001 177 D CA 0.196 54.197 54.000 0.002 0.000 0.871 177 D CB -0.083 40.712 40.800 -0.007 0.000 0.943 177 D HN 0.270 nan 8.370 nan 0.000 0.518 178 I N -0.957 119.644 120.570 0.052 0.000 2.433 178 I HA 0.481 4.653 4.170 0.004 0.000 0.292 178 I C -0.337 175.852 176.117 0.120 0.000 1.001 178 I CA -1.434 59.929 61.300 0.104 0.000 1.119 178 I CB 2.345 40.449 38.000 0.173 0.000 1.289 178 I HN -0.258 nan 8.210 nan 0.000 0.438 179 V N 7.597 127.579 119.914 0.114 0.000 2.546 179 V HA 0.529 4.651 4.120 0.004 0.000 0.284 179 V C -0.254 175.951 176.094 0.185 0.000 1.050 179 V CA -0.232 62.141 62.300 0.122 0.000 0.981 179 V CB 1.359 33.225 31.823 0.072 0.000 0.990 179 V HN 0.723 nan 8.190 nan 0.000 0.474 180 I N 7.496 128.189 120.570 0.204 0.000 2.418 180 I HA 0.410 4.583 4.170 0.004 0.000 0.287 180 I C -1.255 175.050 176.117 0.314 0.000 1.008 180 I CA -0.591 60.855 61.300 0.243 0.000 1.104 180 I CB 1.700 39.817 38.000 0.195 0.000 1.264 180 I HN 0.781 nan 8.210 nan 0.000 0.438 181 Y N 6.462 126.898 120.300 0.226 0.000 2.409 181 Y HA 0.458 5.010 4.550 0.004 0.000 0.343 181 Y C -0.618 175.479 175.900 0.328 0.000 0.973 181 Y CA -0.583 57.669 58.100 0.254 0.000 1.064 181 Y CB 1.756 40.372 38.460 0.259 0.000 1.207 181 Y HN 0.530 nan 8.280 nan 0.000 0.452 182 Q N 5.401 124.992 119.800 -0.348 0.000 2.333 182 Q HA 0.328 4.670 4.340 0.004 0.000 0.267 182 Q C -2.379 173.344 176.000 -0.462 0.000 1.012 182 Q CA -0.925 54.743 55.803 -0.224 0.000 0.824 182 Q CB 1.772 30.475 28.738 -0.059 0.000 1.290 182 Q HN 0.792 nan 8.270 nan 0.000 0.449 183 Y N 7.057 127.245 120.300 -0.188 0.000 2.317 183 Y HA 0.299 4.851 4.550 0.004 0.000 0.325 183 Y C -0.149 175.853 175.900 0.169 0.000 1.066 183 Y CA -0.407 57.656 58.100 -0.062 0.000 1.203 183 Y CB 0.616 39.072 38.460 -0.006 0.000 1.127 183 Y HN 0.949 nan 8.280 nan 0.000 0.451 184 M N 1.280 120.765 119.600 -0.191 0.000 7.319 184 M HA -0.361 4.121 4.480 0.004 0.000 0.305 184 M C 0.016 176.450 176.300 0.223 0.000 0.480 184 M CA 2.062 57.368 55.300 0.010 0.000 1.311 184 M CB -1.243 31.435 32.600 0.129 0.000 0.421 184 M HN 0.635 nan 8.290 nan 0.000 0.680 185 D N 1.319 121.901 120.400 0.303 0.000 2.328 185 D HA 0.224 4.867 4.640 0.004 0.000 0.226 185 D C -0.336 176.028 176.300 0.106 0.000 1.066 185 D CA 0.546 54.670 54.000 0.207 0.000 0.861 185 D CB -0.076 40.850 40.800 0.211 0.000 0.912 185 D HN 0.277 nan 8.370 nan 0.000 0.521 186 D N 0.299 120.837 120.400 0.231 0.000 2.252 186 D HA 0.332 4.975 4.640 0.004 0.000 0.245 186 D C -0.592 175.801 176.300 0.154 0.000 1.009 186 D CA -0.604 53.502 54.000 0.177 0.000 0.870 186 D CB 2.233 43.249 40.800 0.360 0.000 1.251 186 D HN -0.145 nan 8.370 nan 0.000 0.460 187 L N 2.417 123.640 121.223 0.000 0.000 2.305 187 L HA 0.327 4.670 4.340 0.004 0.000 0.284 187 L C -1.402 175.466 176.870 -0.003 0.000 1.013 187 L CA -0.660 54.217 54.840 0.060 0.000 0.819 187 L CB 0.736 42.799 42.059 0.007 0.000 1.227 187 L HN 0.256 nan 8.230 nan 0.000 0.417 188 Y N 4.264 124.702 120.300 0.230 0.000 2.434 188 Y HA 0.454 5.007 4.550 0.004 0.000 0.341 188 Y C -0.005 176.048 175.900 0.255 0.000 0.965 188 Y CA -0.675 57.600 58.100 0.292 0.000 1.205 188 Y CB 1.348 40.055 38.460 0.412 0.000 1.121 188 Y HN 0.205 nan 8.280 nan 0.000 0.507 189 V N 4.086 124.168 119.914 0.280 0.000 2.294 189 V HA 0.572 4.695 4.120 0.004 0.000 0.272 189 V C 0.563 176.824 176.094 0.279 0.000 1.027 189 V CA -0.726 61.729 62.300 0.259 0.000 0.823 189 V CB 0.769 32.715 31.823 0.207 0.000 1.030 189 V HN 0.897 nan 8.190 nan 0.000 0.457 190 G N 3.285 112.222 108.800 0.229 0.000 2.410 190 G HA2 0.758 4.720 3.960 0.004 0.000 0.330 190 G HA3 0.758 4.720 3.960 0.004 0.000 0.330 190 G C -0.325 174.646 174.900 0.119 0.000 1.142 190 G CA 0.058 45.247 45.100 0.148 0.000 0.902 190 G HN 0.960 nan 8.290 nan 0.000 0.491 191 S N -0.640 115.073 115.700 0.021 0.000 2.636 191 S HA 0.466 4.938 4.470 0.004 0.000 0.268 191 S C -0.895 173.652 174.600 -0.088 0.000 1.159 191 S CA -0.720 57.481 58.200 0.002 0.000 0.815 191 S CB 1.992 65.255 63.200 0.105 0.000 1.130 191 S HN 0.372 nan 8.310 nan 0.000 0.471 192 D N -0.020 120.346 120.400 -0.057 0.000 2.500 192 D HA 0.269 4.911 4.640 0.004 0.000 0.217 192 D C 0.363 176.630 176.300 -0.056 0.000 1.159 192 D CA -0.032 53.924 54.000 -0.073 0.000 0.828 192 D CB 0.280 41.047 40.800 -0.055 0.000 1.039 192 D HN 0.242 nan 8.370 nan 0.000 0.512 193 L N 1.214 122.424 121.223 -0.021 0.000 2.371 193 L HA 0.012 4.355 4.340 0.004 0.000 0.234 193 L C 0.920 177.793 176.870 0.004 0.000 1.230 193 L CA 0.569 55.419 54.840 0.017 0.000 0.825 193 L CB -0.023 42.089 42.059 0.087 0.000 1.157 193 L HN -0.138 nan 8.230 nan 0.000 0.565 194 E N -0.239 119.980 120.200 0.032 0.000 2.301 194 E HA 0.152 4.505 4.350 0.004 0.000 0.275 194 E C 0.888 177.535 176.600 0.079 0.000 1.030 194 E CA -0.242 56.173 56.400 0.025 0.000 0.852 194 E CB 0.511 30.221 29.700 0.017 0.000 1.060 194 E HN 0.341 nan 8.360 nan 0.000 0.401 195 I N 3.494 124.101 120.570 0.061 0.000 2.462 195 I HA -0.243 3.929 4.170 0.004 0.000 0.259 195 I C 1.488 177.674 176.117 0.116 0.000 1.156 195 I CA 1.896 63.265 61.300 0.116 0.000 1.417 195 I CB -1.510 36.526 38.000 0.061 0.000 1.088 195 I HN 0.682 nan 8.210 nan 0.000 0.442 196 G N -0.692 108.155 108.800 0.078 0.000 2.486 196 G HA2 -0.158 3.805 3.960 0.004 0.000 0.210 196 G HA3 -0.158 3.805 3.960 0.004 0.000 0.210 196 G C 1.438 176.379 174.900 0.068 0.000 1.168 196 G CA 0.133 45.268 45.100 0.059 0.000 0.820 196 G HN 0.402 nan 8.290 nan 0.000 0.544 197 Q N -0.443 119.404 119.800 0.077 0.000 2.436 197 Q HA -0.094 4.249 4.340 0.004 0.000 0.209 197 Q C 1.953 178.024 176.000 0.118 0.000 0.965 197 Q CA 0.955 56.803 55.803 0.076 0.000 0.910 197 Q CB -0.030 28.744 28.738 0.060 0.000 0.980 197 Q HN 0.708 nan 8.270 nan 0.000 0.491 198 H N -0.033 119.062 119.070 0.042 0.000 2.344 198 H HA 0.116 4.675 4.556 0.004 0.000 0.307 198 H C 1.669 177.040 175.328 0.072 0.000 1.057 198 H CA 1.364 57.448 56.048 0.059 0.000 1.373 198 H CB 0.201 29.995 29.762 0.054 0.000 1.421 198 H HN 0.062 nan 8.280 nan 0.000 0.532 199 R N -0.409 120.015 120.500 -0.127 0.000 2.159 199 R HA -0.093 4.250 4.340 0.004 0.000 0.237 199 R C 1.966 178.230 176.300 -0.061 0.000 1.131 199 R CA 1.749 57.749 56.100 -0.166 0.000 0.982 199 R CB -0.181 30.082 30.300 -0.061 0.000 0.868 199 R HN 0.377 nan 8.270 nan 0.000 0.453 200 T N 0.646 115.196 114.554 -0.006 0.000 2.770 200 T HA -0.045 4.307 4.350 0.004 0.000 0.263 200 T C 1.681 176.423 174.700 0.070 0.000 1.039 200 T CA 0.699 62.822 62.100 0.039 0.000 1.142 200 T CB 0.032 68.928 68.868 0.046 0.000 0.868 200 T HN 0.017 nan 8.240 nan 0.000 0.435 201 K N 1.000 121.444 120.400 0.073 0.000 2.147 201 K HA 0.056 4.379 4.320 0.004 0.000 0.205 201 K C 2.167 178.904 176.600 0.228 0.000 1.049 201 K CA 0.672 57.067 56.287 0.180 0.000 0.936 201 K CB -0.482 32.119 32.500 0.168 0.000 0.722 201 K HN 0.298 nan 8.250 nan 0.000 0.446 202 I N 0.893 121.480 120.570 0.028 0.000 2.202 202 I HA -0.221 3.951 4.170 0.004 0.000 0.242 202 I C 2.317 178.467 176.117 0.055 0.000 1.091 202 I CA 1.193 62.501 61.300 0.013 0.000 1.368 202 I CB -0.930 37.035 38.000 -0.058 0.000 1.058 202 I HN 0.174 nan 8.210 nan 0.000 0.410 203 E N 1.566 121.820 120.200 0.090 0.000 2.085 203 E HA -0.240 4.113 4.350 0.004 0.000 0.194 203 E C 2.028 178.659 176.600 0.051 0.000 0.994 203 E CA 1.634 58.084 56.400 0.083 0.000 0.801 203 E CB -0.150 29.607 29.700 0.095 0.000 0.743 203 E HN 0.438 nan 8.360 nan 0.000 0.453 204 E N 0.065 120.335 120.200 0.116 0.000 2.118 204 E HA -0.183 4.169 4.350 0.004 0.000 0.195 204 E C 2.190 178.850 176.600 0.099 0.000 0.992 204 E CA 1.070 57.579 56.400 0.182 0.000 0.804 204 E CB -0.229 29.663 29.700 0.319 0.000 0.741 204 E HN 0.309 nan 8.360 nan 0.000 0.458 205 L N 0.661 121.800 121.223 -0.140 0.000 2.017 205 L HA -0.228 4.114 4.340 0.004 0.000 0.208 205 L C 2.493 179.186 176.870 -0.296 0.000 1.073 205 L CA 1.342 55.760 54.840 -0.704 0.000 0.745 205 L CB -0.096 41.505 42.059 -0.764 0.000 0.894 205 L HN 0.112 nan 8.230 nan 0.000 0.432 206 R N -0.874 119.525 120.500 -0.168 0.000 2.080 206 R HA -0.202 4.140 4.340 0.004 0.000 0.236 206 R C 2.254 178.489 176.300 -0.108 0.000 1.137 206 R CA 1.422 57.432 56.100 -0.150 0.000 0.943 206 R CB -0.418 29.783 30.300 -0.166 0.000 0.846 206 R HN 0.428 nan 8.270 nan 0.000 0.431 207 Q N -0.199 119.561 119.800 -0.067 0.000 2.135 207 Q HA -0.205 4.138 4.340 0.004 0.000 0.204 207 Q C 2.069 178.019 176.000 -0.082 0.000 0.981 207 Q CA 1.410 57.176 55.803 -0.063 0.000 0.856 207 Q CB -0.453 28.268 28.738 -0.029 0.000 0.902 207 Q HN 0.512 nan 8.270 nan 0.000 0.425 208 H N 0.628 119.600 119.070 -0.164 0.000 2.293 208 H HA -0.055 4.503 4.556 0.004 0.000 0.300 208 H C 2.133 177.318 175.328 -0.238 0.000 1.082 208 H CA 1.363 57.282 56.048 -0.215 0.000 1.308 208 H CB -0.117 29.531 29.762 -0.190 0.000 1.375 208 H HN 0.177 nan 8.280 nan 0.000 0.495 209 L N 0.273 121.529 121.223 0.054 0.000 2.127 209 L HA -0.197 4.146 4.340 0.004 0.000 0.211 209 L C 2.834 179.697 176.870 -0.011 0.000 1.089 209 L CA 0.676 55.554 54.840 0.063 0.000 0.757 209 L CB -0.419 41.631 42.059 -0.015 0.000 0.899 209 L HN 0.196 nan 8.230 nan 0.000 0.434 210 L N 0.099 121.273 121.223 -0.082 0.000 2.191 210 L HA -0.186 4.156 4.340 0.004 0.000 0.212 210 L C 2.696 179.495 176.870 -0.119 0.000 1.103 210 L CA 1.424 56.210 54.840 -0.090 0.000 0.769 210 L CB -0.492 41.505 42.059 -0.103 0.000 0.908 210 L HN 0.124 nan 8.230 nan 0.000 0.438 211 R N -1.153 119.199 120.500 -0.247 0.000 2.083 211 R HA -0.161 4.182 4.340 0.004 0.000 0.237 211 R C 0.302 176.429 176.300 -0.290 0.000 1.137 211 R CA 1.404 57.249 56.100 -0.424 0.000 0.951 211 R CB -0.107 29.663 30.300 -0.883 0.000 0.851 211 R HN 0.294 nan 8.270 nan 0.000 0.434 226 P HA 0.094 nan 4.420 nan 0.000 0.269 226 P C -0.490 176.586 177.300 -0.373 0.000 1.217 226 P CA -0.014 62.854 63.100 -0.387 0.000 0.783 226 P CB 0.745 32.295 31.700 -0.251 0.000 0.898 227 F N 0.160 120.021 119.950 -0.149 0.000 2.382 227 F HA 0.353 4.882 4.527 0.004 0.000 0.331 227 F C 1.006 176.668 175.800 -0.230 0.000 1.121 227 F CA -0.213 57.698 58.000 -0.148 0.000 1.183 227 F CB 0.182 39.126 39.000 -0.093 0.000 1.207 227 F HN 0.044 nan 8.300 nan 0.000 0.555 228 L N 0.237 121.418 121.223 -0.070 0.000 2.323 228 L HA 0.386 4.729 4.340 0.004 0.000 0.265 228 L C -1.122 175.572 176.870 -0.292 0.000 1.012 228 L CA -1.010 53.560 54.840 -0.450 0.000 0.820 228 L CB 1.693 43.309 42.059 -0.738 0.000 1.334 228 L HN 0.774 nan 8.230 nan 0.000 0.427 229 W N 4.434 125.711 121.300 -0.038 0.000 5.432 229 W HA -0.226 4.436 4.660 0.004 0.000 0.413 229 W C 0.644 177.148 176.519 -0.025 0.000 1.618 229 W CA -0.386 56.945 57.345 -0.023 0.000 0.942 229 W CB -1.161 28.315 29.460 0.027 0.000 2.830 229 W HN 0.684 nan 8.180 nan 0.000 1.362 230 M N -1.038 118.606 119.600 0.073 0.000 2.907 230 M HA -0.256 4.226 4.480 0.004 0.000 0.186 230 M C 1.573 177.748 176.300 -0.209 0.000 0.631 230 M CA 2.806 58.003 55.300 -0.173 0.000 0.700 230 M CB -1.891 30.495 32.600 -0.358 0.000 2.523 230 M HN 1.237 nan 8.290 nan 0.000 0.323 231 G N -1.832 106.947 108.800 -0.034 0.000 2.212 231 G HA2 -0.343 3.619 3.960 0.004 0.000 0.266 231 G HA3 -0.343 3.619 3.960 0.004 0.000 0.266 231 G C 0.262 175.088 174.900 -0.124 0.000 0.978 231 G CA 0.408 45.425 45.100 -0.139 0.000 0.632 231 G HN 0.618 nan 8.290 nan 0.000 0.537 232 Y N 0.893 121.138 120.300 -0.091 0.000 2.330 232 Y HA 0.396 4.948 4.550 0.004 0.000 0.341 232 Y C 0.922 176.812 175.900 -0.017 0.000 1.278 232 Y CA -0.528 57.535 58.100 -0.061 0.000 1.453 232 Y CB 0.515 38.970 38.460 -0.008 0.000 1.342 232 Y HN 0.209 nan 8.280 nan 0.000 0.590 233 E N 1.097 121.311 120.200 0.024 0.000 2.242 233 E HA 0.188 4.541 4.350 0.004 0.000 0.275 233 E C 0.068 176.529 176.600 -0.231 0.000 1.002 233 E CA -0.306 56.042 56.400 -0.087 0.000 0.841 233 E CB 1.255 30.842 29.700 -0.187 0.000 1.109 233 E HN 0.473 nan 8.360 nan 0.000 0.394 234 L N 1.341 122.545 121.223 -0.032 0.000 2.049 234 L HA 0.001 4.343 4.340 0.004 0.000 0.203 234 L C -0.180 176.743 176.870 0.088 0.000 1.074 234 L CA 0.532 55.435 54.840 0.104 0.000 0.749 234 L CB -0.315 41.978 42.059 0.389 0.000 0.907 234 L HN 0.571 nan 8.230 nan 0.000 0.439 235 H N -2.204 116.967 119.070 0.169 0.000 3.371 235 H HA -0.042 4.516 4.556 0.004 0.000 0.368 235 H C -2.316 173.032 175.328 0.034 0.000 1.178 235 H CA -0.308 55.775 56.048 0.058 0.000 1.191 235 H CB -1.325 28.479 29.762 0.069 0.000 1.547 235 H HN 0.176 nan 8.280 nan 0.000 0.411 236 P HA 0.154 nan 4.420 nan 0.000 0.248 236 P C 0.409 177.175 177.300 -0.890 0.000 1.708 236 P CA 0.170 62.497 63.100 -1.288 0.000 1.062 236 P CB 0.570 31.515 31.700 -1.259 0.000 1.562 237 D N -0.786 119.357 120.400 -0.427 0.000 2.469 237 D HA 0.046 4.689 4.640 0.004 0.000 0.240 237 D C 1.154 177.391 176.300 -0.104 0.000 1.087 237 D CA 0.341 54.195 54.000 -0.245 0.000 0.876 237 D CB 0.099 40.806 40.800 -0.155 0.000 1.160 237 D HN 0.036 nan 8.370 nan 0.000 0.497 238 K N 0.293 120.685 120.400 -0.014 0.000 2.432 238 K HA 0.021 4.344 4.320 0.004 0.000 0.196 238 K C 0.055 176.829 176.600 0.291 0.000 1.038 238 K CA -0.076 56.290 56.287 0.131 0.000 0.986 238 K CB -0.247 32.346 32.500 0.156 0.000 0.782 238 K HN 0.077 nan 8.250 nan 0.000 0.485 239 W N 3.504 124.824 121.300 0.034 0.000 2.873 239 W HA -0.046 4.617 4.660 0.005 0.000 0.393 239 W C 0.249 176.797 176.519 0.048 0.000 1.283 239 W CA -0.218 57.154 57.345 0.046 0.000 1.348 239 W CB -1.849 27.622 29.460 0.020 0.000 1.475 239 W HN -0.028 nan 8.180 nan 0.000 0.572 240 T N -0.393 114.322 114.554 0.267 0.000 2.909 240 T HA 0.632 4.985 4.350 0.004 0.000 0.289 240 T C 0.098 174.888 174.700 0.151 0.000 1.005 240 T CA -0.959 61.244 62.100 0.172 0.000 1.084 240 T CB 1.935 70.881 68.868 0.129 0.000 0.975 240 T HN 0.003 nan 8.240 nan 0.000 0.509 241 V N 2.015 122.006 119.914 0.128 0.000 2.966 241 V HA 0.453 4.575 4.120 0.004 0.000 0.317 241 V C -0.088 176.062 176.094 0.094 0.000 1.070 241 V CA -0.929 61.441 62.300 0.117 0.000 1.008 241 V CB 1.606 33.508 31.823 0.133 0.000 1.070 241 V HN 0.946 nan 8.190 nan 0.000 0.457 242 Q N 1.983 121.836 119.800 0.089 0.000 2.275 242 Q HA 0.397 4.739 4.340 0.004 0.000 0.266 242 Q C -2.696 173.389 176.000 0.142 0.000 1.002 242 Q CA -1.681 54.179 55.803 0.095 0.000 0.761 242 Q CB 2.229 31.004 28.738 0.062 0.000 1.255 242 Q HN 0.495 nan 8.270 nan 0.000 0.446 243 P HA 0.068 nan 4.420 nan 0.000 0.272 243 P C -0.481 176.916 177.300 0.162 0.000 1.254 243 P CA -0.256 62.919 63.100 0.125 0.000 0.795 243 P CB 0.637 32.380 31.700 0.073 0.000 1.022 244 I N 0.237 120.887 120.570 0.133 0.000 2.488 244 I HA 0.310 4.482 4.170 0.004 0.000 0.299 244 I C 0.107 176.274 176.117 0.084 0.000 0.984 244 I CA -0.612 60.784 61.300 0.162 0.000 1.250 244 I CB 1.026 39.124 38.000 0.163 0.000 1.389 244 I HN 0.103 nan 8.210 nan 0.000 0.488 245 V N 4.446 124.418 119.914 0.096 0.000 2.638 245 V HA 0.595 4.717 4.120 0.004 0.000 0.306 245 V C -0.519 175.620 176.094 0.075 0.000 1.052 245 V CA -0.852 61.488 62.300 0.067 0.000 0.885 245 V CB 1.788 33.653 31.823 0.069 0.000 0.999 245 V HN 0.503 nan 8.190 nan 0.000 0.424 246 L N 3.998 125.262 121.223 0.068 0.000 2.379 246 L HA 0.601 4.944 4.340 0.004 0.000 0.269 246 L C -1.990 174.961 176.870 0.136 0.000 1.084 246 L CA -1.671 53.232 54.840 0.104 0.000 0.802 246 L CB 1.098 43.212 42.059 0.091 0.000 1.175 246 L HN 0.451 nan 8.230 nan 0.000 0.448 247 P HA 0.056 nan 4.420 nan 0.000 0.269 247 P C -1.027 176.385 177.300 0.186 0.000 1.217 247 P CA -0.116 63.047 63.100 0.106 0.000 0.783 247 P CB 0.498 32.201 31.700 0.006 0.000 0.898 248 E N 1.439 121.680 120.200 0.068 0.000 2.267 248 E HA 0.263 4.616 4.350 0.004 0.000 0.248 248 E C -0.974 175.609 176.600 -0.029 0.000 0.899 248 E CA -0.546 55.931 56.400 0.128 0.000 0.764 248 E CB 0.419 30.171 29.700 0.086 0.000 1.227 248 E HN 0.179 nan 8.360 nan 0.000 0.421 249 K N 2.791 123.117 120.400 -0.122 0.000 2.295 249 K HA 0.332 4.654 4.320 0.004 0.000 0.239 249 K C -0.305 176.209 176.600 -0.143 0.000 0.991 249 K CA -0.832 55.213 56.287 -0.404 0.000 0.845 249 K CB 1.538 33.332 32.500 -1.176 0.000 1.197 249 K HN 0.326 nan 8.250 nan 0.000 0.441 250 D N 0.205 120.514 120.400 -0.152 0.000 2.113 250 D HA -0.011 4.631 4.640 0.004 0.000 0.206 250 D C -0.031 176.285 176.300 0.026 0.000 0.979 250 D CA 1.210 55.198 54.000 -0.020 0.000 0.862 250 D CB 0.287 41.066 40.800 -0.035 0.000 1.013 250 D HN 0.204 nan 8.370 nan 0.000 0.455 251 S N -0.894 114.766 115.700 -0.066 0.000 2.565 251 S HA 0.448 4.921 4.470 0.004 0.000 0.290 251 S C -1.278 173.256 174.600 -0.110 0.000 1.150 251 S CA -0.650 57.562 58.200 0.020 0.000 1.058 251 S CB 0.872 64.076 63.200 0.008 0.000 1.032 251 S HN 0.150 nan 8.310 nan 0.000 0.510 252 W N 2.011 123.310 121.300 -0.002 0.000 2.417 252 W HA 0.408 5.071 4.660 0.005 0.000 0.315 252 W C 0.672 177.191 176.519 -0.000 0.000 1.045 252 W CA -0.660 56.685 57.345 -0.001 0.000 1.221 252 W CB 0.841 30.300 29.460 -0.002 0.000 1.309 252 W HN 0.653 nan 8.180 nan 0.000 0.453 253 T N -1.519 113.112 114.554 0.128 0.000 2.847 253 T HA 0.259 4.611 4.350 0.004 0.000 0.279 253 T C 0.966 175.737 174.700 0.118 0.000 0.984 253 T CA -0.720 61.434 62.100 0.090 0.000 0.988 253 T CB 1.270 70.156 68.868 0.029 0.000 1.040 253 T HN 0.185 nan 8.240 nan 0.000 0.528 254 V N 1.677 121.640 119.914 0.081 0.000 2.324 254 V HA -0.224 3.899 4.120 0.004 0.000 0.250 254 V C 2.891 179.033 176.094 0.081 0.000 1.060 254 V CA 2.329 64.674 62.300 0.075 0.000 1.042 254 V CB -1.224 30.629 31.823 0.049 0.000 0.650 254 V HN 1.012 nan 8.190 nan 0.000 0.450 255 N N 0.024 118.762 118.700 0.063 0.000 2.025 255 N HA -0.239 4.504 4.740 0.004 0.000 0.194 255 N C 1.579 177.140 175.510 0.084 0.000 1.044 255 N CA 1.996 55.080 53.050 0.056 0.000 0.851 255 N CB -0.143 38.362 38.487 0.029 0.000 1.036 255 N HN 0.477 nan 8.380 nan 0.000 0.422 256 D N 1.235 121.689 120.400 0.090 0.000 2.127 256 D HA -0.194 4.449 4.640 0.004 0.000 0.190 256 D C 2.127 178.590 176.300 0.272 0.000 1.000 256 D CA 1.181 55.261 54.000 0.134 0.000 0.839 256 D CB -0.631 40.212 40.800 0.071 0.000 0.955 256 D HN 0.429 nan 8.370 nan 0.000 0.446 257 I N 0.847 121.605 120.570 0.312 0.000 2.151 257 I HA -0.332 3.841 4.170 0.004 0.000 0.243 257 I C 2.621 178.822 176.117 0.140 0.000 1.080 257 I CA 1.296 62.737 61.300 0.235 0.000 1.339 257 I CB -0.439 37.649 38.000 0.147 0.000 1.039 257 I HN 0.056 nan 8.210 nan 0.000 0.409 258 Q N 0.859 120.727 119.800 0.113 0.000 2.045 258 Q HA -0.262 4.081 4.340 0.004 0.000 0.206 258 Q C 2.289 178.355 176.000 0.109 0.000 0.991 258 Q CA 1.810 57.666 55.803 0.089 0.000 0.851 258 Q CB -0.187 28.596 28.738 0.074 0.000 0.911 258 Q HN 0.470 nan 8.270 nan 0.000 0.418 259 K N 0.239 120.715 120.400 0.126 0.000 2.103 259 K HA -0.177 4.146 4.320 0.004 0.000 0.207 259 K C 2.131 178.830 176.600 0.165 0.000 1.048 259 K CA 1.017 57.396 56.287 0.152 0.000 0.930 259 K CB -0.269 32.308 32.500 0.130 0.000 0.716 259 K HN 0.116 nan 8.250 nan 0.000 0.444 260 L N 1.140 122.467 121.223 0.173 0.000 2.017 260 L HA -0.164 4.179 4.340 0.004 0.000 0.208 260 L C 2.040 178.945 176.870 0.058 0.000 1.073 260 L CA 1.536 56.467 54.840 0.153 0.000 0.745 260 L CB -0.448 41.742 42.059 0.218 0.000 0.894 260 L HN -0.125 nan 8.230 nan 0.000 0.432 261 V N 0.455 120.396 119.914 0.046 0.000 2.343 261 V HA -0.215 3.907 4.120 0.004 0.000 0.247 261 V C 2.658 178.749 176.094 -0.004 0.000 1.051 261 V CA 1.746 64.049 62.300 0.005 0.000 1.036 261 V CB -1.790 30.040 31.823 0.011 0.000 0.654 261 V HN 0.653 nan 8.190 nan 0.000 0.451 262 G N -0.355 108.476 108.800 0.052 0.000 2.514 262 G HA2 -0.354 3.608 3.960 0.004 0.000 0.217 262 G HA3 -0.354 3.608 3.960 0.004 0.000 0.217 262 G C 1.636 176.444 174.900 -0.155 0.000 1.198 262 G CA 1.290 46.439 45.100 0.082 0.000 0.780 262 G HN 0.475 nan 8.290 nan 0.000 0.565 263 K N -0.154 120.131 120.400 -0.192 0.000 2.020 263 K HA -0.019 4.303 4.320 0.004 0.000 0.212 263 K C 2.639 179.038 176.600 -0.336 0.000 1.050 263 K CA 1.176 57.088 56.287 -0.625 0.000 0.929 263 K CB -0.337 32.037 32.500 -0.209 0.000 0.714 263 K HN 0.328 nan 8.250 nan 0.000 0.443 264 L N 0.757 121.886 121.223 -0.157 0.000 1.990 264 L HA -0.277 4.066 4.340 0.004 0.000 0.213 264 L C 2.391 179.175 176.870 -0.145 0.000 1.072 264 L CA 1.839 56.607 54.840 -0.121 0.000 0.755 264 L CB -0.705 41.297 42.059 -0.094 0.000 0.889 264 L HN 0.394 nan 8.230 nan 0.000 0.432 265 N N -0.607 118.010 118.700 -0.138 0.000 2.091 265 N HA -0.297 4.446 4.740 0.004 0.000 0.193 265 N C 1.629 177.047 175.510 -0.153 0.000 1.021 265 N CA 1.911 54.887 53.050 -0.122 0.000 0.862 265 N CB -0.320 38.121 38.487 -0.077 0.000 1.018 265 N HN 0.403 nan 8.380 nan 0.000 0.429 266 W N 1.128 122.120 121.300 -0.513 0.000 2.353 266 W HA -0.036 4.627 4.660 0.005 0.000 0.319 266 W C 2.225 178.516 176.519 -0.380 0.000 1.207 266 W CA 2.225 59.221 57.345 -0.583 0.000 1.291 266 W CB -0.978 27.711 29.460 -1.285 0.000 1.159 266 W HN 0.111 nan 8.180 nan 0.000 0.478 267 A N -0.022 122.534 122.820 -0.441 0.000 2.186 267 A HA -0.198 4.124 4.320 0.004 0.000 0.219 267 A C 2.053 179.436 177.584 -0.335 0.000 1.159 267 A CA 1.988 53.690 52.037 -0.558 0.000 0.680 267 A CB -1.367 17.491 19.000 -0.236 0.000 0.787 267 A HN 0.398 nan 8.150 nan 0.000 0.467 268 S N -0.644 114.888 115.700 -0.280 0.000 2.419 268 S HA -0.240 4.232 4.470 0.004 0.000 0.233 268 S C 2.005 176.444 174.600 -0.268 0.000 1.016 268 S CA 1.684 59.759 58.200 -0.208 0.000 0.974 268 S CB -0.350 62.748 63.200 -0.169 0.000 0.786 268 S HN 0.741 nan 8.310 nan 0.000 0.492 269 Q N 0.382 119.935 119.800 -0.411 0.000 1.993 269 Q HA -0.078 4.265 4.340 0.004 0.000 0.202 269 Q C 2.186 177.884 176.000 -0.502 0.000 0.984 269 Q CA 2.040 57.525 55.803 -0.530 0.000 0.837 269 Q CB -0.310 27.922 28.738 -0.844 0.000 0.902 269 Q HN 0.580 nan 8.270 nan 0.000 0.423 270 I N -0.652 119.598 120.570 -0.534 0.000 2.094 270 I HA -0.204 3.968 4.170 0.004 0.000 0.234 270 I C 0.392 176.225 176.117 -0.472 0.000 1.063 270 I CA 0.835 61.825 61.300 -0.517 0.000 1.328 270 I CB -0.210 37.428 38.000 -0.604 0.000 1.058 270 I HN 0.119 nan 8.210 nan 0.000 0.400 271 Y N 1.522 121.658 120.300 -0.274 0.000 2.556 271 Y HA 0.193 4.745 4.550 0.004 0.000 0.352 271 Y C -1.755 174.025 175.900 -0.198 0.000 1.006 271 Y CA -2.082 55.889 58.100 -0.215 0.000 1.277 271 Y CB -0.122 38.218 38.460 -0.200 0.000 1.136 271 Y HN 0.052 nan 8.280 nan 0.000 0.523 272 P HA -0.072 nan 4.420 nan 0.000 0.225 272 P C 1.587 178.855 177.300 -0.054 0.000 1.156 272 P CA 1.058 64.111 63.100 -0.078 0.000 0.787 272 P CB 0.429 32.076 31.700 -0.088 0.000 0.802 273 G N -0.540 108.241 108.800 -0.030 0.000 2.625 273 G HA2 -0.077 3.885 3.960 0.004 0.000 0.214 273 G HA3 -0.077 3.885 3.960 0.004 0.000 0.214 273 G C 0.587 175.455 174.900 -0.054 0.000 1.132 273 G CA -0.087 44.990 45.100 -0.038 0.000 0.782 273 G HN 0.249 nan 8.290 nan 0.000 0.538 274 I N 0.890 121.424 120.570 -0.060 0.000 2.556 274 I HA 0.177 4.349 4.170 0.004 0.000 0.284 274 I C 0.130 176.200 176.117 -0.078 0.000 1.114 274 I CA 0.310 61.561 61.300 -0.082 0.000 1.418 274 I CB 0.971 38.912 38.000 -0.099 0.000 1.394 274 I HN -0.017 nan 8.210 nan 0.000 0.552 275 K N 5.067 125.420 120.400 -0.079 0.000 2.328 275 K HA 0.529 4.852 4.320 0.004 0.000 0.246 275 K C 0.039 176.593 176.600 -0.077 0.000 0.955 275 K CA -0.641 55.603 56.287 -0.071 0.000 0.817 275 K CB 2.707 35.169 32.500 -0.064 0.000 1.208 275 K HN 0.469 nan 8.250 nan 0.000 0.432 276 V N -1.867 118.006 119.914 -0.069 0.000 3.392 276 V HA 0.094 4.217 4.120 0.004 0.000 0.285 276 V C 1.312 177.371 176.094 -0.059 0.000 1.582 276 V CA -0.270 61.989 62.300 -0.068 0.000 1.034 276 V CB 0.021 31.807 31.823 -0.061 0.000 0.846 276 V HN 0.642 nan 8.190 nan 0.000 0.431 277 R N 0.815 121.283 120.500 -0.053 0.000 2.119 277 R HA -0.231 4.112 4.340 0.004 0.000 0.246 277 R C 2.204 178.475 176.300 -0.048 0.000 1.146 277 R CA 2.408 58.480 56.100 -0.045 0.000 0.962 277 R CB -0.452 29.823 30.300 -0.042 0.000 0.863 277 R HN 0.498 nan 8.270 nan 0.000 0.442 278 Q N 0.405 120.170 119.800 -0.058 0.000 2.187 278 Q HA 0.071 4.413 4.340 0.004 0.000 0.199 278 Q C 1.877 177.833 176.000 -0.073 0.000 0.957 278 Q CA 1.078 56.844 55.803 -0.063 0.000 0.857 278 Q CB 0.145 28.841 28.738 -0.070 0.000 0.929 278 Q HN 0.322 nan 8.270 nan 0.000 0.453 279 L N -1.338 119.834 121.223 -0.085 0.000 2.044 279 L HA -0.166 4.176 4.340 0.004 0.000 0.205 279 L C 2.327 179.161 176.870 -0.060 0.000 1.075 279 L CA 0.749 55.531 54.840 -0.096 0.000 0.747 279 L CB -0.512 41.479 42.059 -0.114 0.000 0.903 279 L HN 0.259 nan 8.230 nan 0.000 0.435 280 C N 0.185 119.458 119.300 -0.045 0.000 2.401 280 C HA -0.176 4.286 4.460 0.004 0.000 0.286 280 C C 2.775 177.752 174.990 -0.022 0.000 1.332 280 C CA 0.982 59.985 59.018 -0.026 0.000 1.795 280 C CB -0.826 26.900 27.740 -0.023 0.000 1.922 280 C HN 0.377 nan 8.230 nan 0.000 0.520 281 K N -0.012 120.370 120.400 -0.029 0.000 2.217 281 K HA 0.006 4.329 4.320 0.004 0.000 0.202 281 K C 1.641 178.229 176.600 -0.019 0.000 1.051 281 K CA 0.905 57.178 56.287 -0.023 0.000 0.952 281 K CB -0.142 32.341 32.500 -0.028 0.000 0.736 281 K HN 0.515 nan 8.250 nan 0.000 0.453 282 L N 0.434 121.641 121.223 -0.025 0.000 2.362 282 L HA -0.115 4.228 4.340 0.004 0.000 0.219 282 L C 0.823 177.693 176.870 0.000 0.000 1.134 282 L CA 0.404 55.234 54.840 -0.017 0.000 0.807 282 L CB 0.027 42.068 42.059 -0.030 0.000 0.927 282 L HN 0.075 nan 8.230 nan 0.000 0.447 283 L N -0.239 120.984 121.223 0.000 0.000 3.062 283 L HA 0.239 4.582 4.340 0.004 0.000 0.255 283 L C 0.546 177.421 176.870 0.007 0.000 1.274 283 L CA 0.334 55.181 54.840 0.010 0.000 1.047 283 L CB -0.190 41.878 42.059 0.015 0.000 1.402 283 L HN -0.006 nan 8.230 nan 0.000 0.550 284 R N -0.231 120.271 120.500 0.003 0.000 2.410 284 R HA 0.616 4.959 4.340 0.004 0.000 0.288 284 R C 0.580 176.883 176.300 0.005 0.000 1.051 284 R CA 0.321 56.422 56.100 0.002 0.000 1.021 284 R CB 0.975 31.274 30.300 -0.002 0.000 1.032 284 R HN 0.339 nan 8.270 nan 0.000 0.481 285 G N 0.794 109.598 108.800 0.006 0.000 2.795 285 G HA2 -0.241 3.722 3.960 0.004 0.000 0.664 285 G HA3 -0.241 3.722 3.960 0.004 0.000 0.664 285 G C -0.564 174.341 174.900 0.010 0.000 1.381 285 G CA -0.441 44.663 45.100 0.007 0.000 0.853 285 G HN 0.606 nan 8.290 nan 0.000 0.545 286 T N -0.532 114.028 114.554 0.010 0.000 3.029 286 T HA 0.656 5.008 4.350 0.004 0.000 0.346 286 T C 0.260 174.967 174.700 0.012 0.000 1.211 286 T CA -0.491 61.616 62.100 0.011 0.000 1.009 286 T CB 1.023 69.897 68.868 0.010 0.000 1.084 286 T HN 0.717 nan 8.240 nan 0.000 0.536 287 K N 1.618 122.027 120.400 0.015 0.000 2.177 287 K HA 0.763 5.086 4.320 0.004 0.000 0.238 287 K C 0.272 176.882 176.600 0.016 0.000 1.015 287 K CA -1.119 55.178 56.287 0.015 0.000 0.922 287 K CB 1.142 33.653 32.500 0.019 0.000 1.127 287 K HN 0.622 nan 8.250 nan 0.000 0.469 288 A N 0.974 123.803 122.820 0.015 0.000 2.371 288 A HA 0.126 4.449 4.320 0.004 0.000 0.257 288 A C 0.949 178.543 177.584 0.018 0.000 1.089 288 A CA -0.351 51.694 52.037 0.014 0.000 0.794 288 A CB 0.139 19.146 19.000 0.011 0.000 1.029 288 A HN 0.659 nan 8.150 nan 0.000 0.488 289 L N 1.850 123.083 121.223 0.016 0.000 2.079 289 L HA -0.157 4.186 4.340 0.004 0.000 0.210 289 L C 2.744 179.625 176.870 0.019 0.000 1.081 289 L CA 2.799 57.651 54.840 0.019 0.000 0.752 289 L CB -0.586 41.481 42.059 0.014 0.000 0.896 289 L HN 0.929 nan 8.230 nan 0.000 0.433 290 T N -3.818 110.743 114.554 0.013 0.000 3.100 290 T HA -0.035 4.317 4.350 0.004 0.000 0.253 290 T C 0.850 175.559 174.700 0.016 0.000 1.118 290 T CA -0.289 61.817 62.100 0.010 0.000 1.058 290 T CB -0.476 68.393 68.868 0.003 0.000 0.953 290 T HN 0.351 nan 8.240 nan 0.000 0.515 291 E N 2.257 122.470 120.200 0.020 0.000 2.606 291 E HA 0.106 4.459 4.350 0.004 0.000 0.248 291 E C -0.612 176.010 176.600 0.037 0.000 1.005 291 E CA -0.386 56.029 56.400 0.024 0.000 0.946 291 E CB 0.314 30.028 29.700 0.024 0.000 0.928 291 E HN 0.161 nan 8.360 nan 0.000 0.494 292 V N 6.719 126.655 119.914 0.036 0.000 2.485 292 V HA 0.018 4.140 4.120 0.004 0.000 0.287 292 V C 0.450 176.583 176.094 0.066 0.000 1.022 292 V CA -0.039 62.293 62.300 0.053 0.000 1.067 292 V CB 0.342 32.190 31.823 0.041 0.000 0.967 292 V HN 0.589 nan 8.190 nan 0.000 0.479 293 I N 7.883 128.511 120.570 0.097 0.000 2.377 293 I HA 0.443 4.616 4.170 0.004 0.000 0.293 293 I C -2.016 174.157 176.117 0.093 0.000 0.987 293 I CA -2.929 58.420 61.300 0.082 0.000 1.185 293 I CB 1.840 39.884 38.000 0.074 0.000 1.341 293 I HN 0.455 nan 8.210 nan 0.000 0.455 294 P HA 0.302 nan 4.420 nan 0.000 0.286 294 P C -1.071 176.235 177.300 0.010 0.000 1.269 294 P CA -0.607 62.522 63.100 0.047 0.000 0.787 294 P CB 1.084 32.802 31.700 0.031 0.000 0.920 295 L N 3.172 124.384 121.223 -0.018 0.000 2.313 295 L HA 0.297 4.639 4.340 0.004 0.000 0.282 295 L C 1.758 178.589 176.870 -0.063 0.000 1.092 295 L CA -0.091 54.698 54.840 -0.086 0.000 0.831 295 L CB -0.702 41.239 42.059 -0.196 0.000 1.159 295 L HN 0.436 nan 8.230 nan 0.000 0.442 296 T N -1.394 113.124 114.554 -0.060 0.000 2.616 296 T HA 0.026 4.379 4.350 0.004 0.000 0.327 296 T C 1.051 175.719 174.700 -0.054 0.000 1.049 296 T CA 0.152 62.224 62.100 -0.046 0.000 1.022 296 T CB 0.725 69.567 68.868 -0.042 0.000 1.009 296 T HN 0.694 nan 8.240 nan 0.000 0.535 297 E N 0.258 120.432 120.200 -0.042 0.000 2.028 297 E HA -0.104 4.248 4.350 0.004 0.000 0.191 297 E C 2.167 178.737 176.600 -0.051 0.000 0.988 297 E CA 1.737 58.112 56.400 -0.042 0.000 0.799 297 E CB -0.417 29.265 29.700 -0.030 0.000 0.755 297 E HN 0.799 nan 8.360 nan 0.000 0.447 298 E N 0.279 120.450 120.200 -0.048 0.000 2.049 298 E HA -0.283 4.070 4.350 0.004 0.000 0.198 298 E C 2.118 178.676 176.600 -0.070 0.000 1.007 298 E CA 1.257 57.626 56.400 -0.052 0.000 0.809 298 E CB -0.378 29.294 29.700 -0.046 0.000 0.749 298 E HN 0.377 nan 8.360 nan 0.000 0.450 299 A N 1.512 124.282 122.820 -0.083 0.000 1.883 299 A HA -0.283 4.040 4.320 0.004 0.000 0.217 299 A C 2.119 179.618 177.584 -0.142 0.000 1.186 299 A CA 1.953 53.920 52.037 -0.116 0.000 0.624 299 A CB -0.579 18.341 19.000 -0.132 0.000 0.822 299 A HN 0.184 nan 8.150 nan 0.000 0.444 300 E N 0.211 120.331 120.200 -0.132 0.000 2.097 300 E HA -0.172 4.181 4.350 0.004 0.000 0.196 300 E C 1.822 178.358 176.600 -0.107 0.000 1.000 300 E CA 1.513 57.834 56.400 -0.133 0.000 0.804 300 E CB -0.401 29.243 29.700 -0.093 0.000 0.740 300 E HN 0.635 nan 8.360 nan 0.000 0.454 301 L N 0.023 121.196 121.223 -0.083 0.000 2.109 301 L HA -0.064 4.278 4.340 0.004 0.000 0.207 301 L C 2.630 179.454 176.870 -0.077 0.000 1.086 301 L CA 1.409 56.208 54.840 -0.068 0.000 0.760 301 L CB -0.502 41.525 42.059 -0.053 0.000 0.910 301 L HN 0.251 nan 8.230 nan 0.000 0.437 302 E N 0.788 120.935 120.200 -0.089 0.000 2.106 302 E HA -0.227 4.126 4.350 0.004 0.000 0.192 302 E C 2.359 178.894 176.600 -0.108 0.000 0.984 302 E CA 0.831 57.175 56.400 -0.092 0.000 0.806 302 E CB 0.112 29.755 29.700 -0.095 0.000 0.750 302 E HN 0.424 nan 8.360 nan 0.000 0.458 303 L N 0.510 121.651 121.223 -0.136 0.000 1.948 303 L HA -0.205 4.138 4.340 0.004 0.000 0.212 303 L C 2.594 179.399 176.870 -0.109 0.000 1.074 303 L CA 1.661 56.409 54.840 -0.153 0.000 0.753 303 L CB -0.634 41.291 42.059 -0.223 0.000 0.888 303 L HN 0.252 nan 8.230 nan 0.000 0.432 304 A N -0.679 122.086 122.820 -0.092 0.000 1.958 304 A HA -0.323 4.000 4.320 0.004 0.000 0.221 304 A C 2.114 179.659 177.584 -0.065 0.000 1.178 304 A CA 2.268 54.266 52.037 -0.064 0.000 0.642 304 A CB -0.716 18.253 19.000 -0.051 0.000 0.816 304 A HN 0.629 nan 8.150 nan 0.000 0.453 305 E N -0.598 119.559 120.200 -0.071 0.000 2.072 305 E HA -0.163 4.189 4.350 0.004 0.000 0.191 305 E C 1.775 178.323 176.600 -0.088 0.000 0.985 305 E CA 0.911 57.269 56.400 -0.069 0.000 0.801 305 E CB -0.125 29.536 29.700 -0.064 0.000 0.750 305 E HN 0.610 nan 8.360 nan 0.000 0.452 306 N N 0.719 119.360 118.700 -0.099 0.000 2.120 306 N HA -0.144 4.599 4.740 0.004 0.000 0.188 306 N C 1.758 177.188 175.510 -0.133 0.000 1.024 306 N CA 0.832 53.809 53.050 -0.122 0.000 0.852 306 N CB -0.207 38.210 38.487 -0.118 0.000 1.003 306 N HN 0.157 nan 8.380 nan 0.000 0.424 307 R N 1.000 121.440 120.500 -0.099 0.000 2.091 307 R HA -0.072 4.271 4.340 0.004 0.000 0.238 307 R C 1.723 177.967 176.300 -0.093 0.000 1.136 307 R CA 0.855 56.905 56.100 -0.082 0.000 0.959 307 R CB -0.105 30.167 30.300 -0.046 0.000 0.856 307 R HN 0.286 nan 8.270 nan 0.000 0.437 308 E N 0.722 120.871 120.200 -0.085 0.000 2.106 308 E HA -0.107 4.246 4.350 0.004 0.000 0.192 308 E C 2.057 178.590 176.600 -0.111 0.000 0.984 308 E CA 0.895 57.250 56.400 -0.076 0.000 0.806 308 E CB -0.105 29.563 29.700 -0.054 0.000 0.750 308 E HN 0.382 nan 8.360 nan 0.000 0.458 309 I N 0.707 121.183 120.570 -0.156 0.000 2.493 309 I HA -0.228 3.944 4.170 0.004 0.000 0.254 309 I C 2.206 178.071 176.117 -0.421 0.000 1.160 309 I CA 0.737 61.903 61.300 -0.224 0.000 1.445 309 I CB -0.187 37.680 38.000 -0.221 0.000 1.086 309 I HN 0.024 nan 8.210 nan 0.000 0.433 310 L N 0.415 121.393 121.223 -0.408 0.000 2.341 310 L HA -0.056 4.286 4.340 0.004 0.000 0.214 310 L C 2.182 178.912 176.870 -0.232 0.000 1.115 310 L CA 0.657 55.208 54.840 -0.482 0.000 0.820 310 L CB -0.418 41.443 42.059 -0.331 0.000 0.944 310 L HN 0.155 nan 8.230 nan 0.000 0.452 311 K N 0.624 120.946 120.400 -0.131 0.000 2.442 311 K HA -0.077 4.245 4.320 0.004 0.000 0.199 311 K C -0.065 176.536 176.600 0.001 0.000 1.044 311 K CA 0.808 57.069 56.287 -0.043 0.000 0.941 311 K CB -0.051 32.435 32.500 -0.024 0.000 0.759 311 K HN 0.472 nan 8.250 nan 0.000 0.472 312 E N -0.042 120.159 120.200 0.002 0.000 2.383 312 E HA 0.281 4.633 4.350 0.004 0.000 0.275 312 E C -2.827 173.878 176.600 0.175 0.000 0.918 312 E CA -2.657 53.796 56.400 0.087 0.000 0.764 312 E CB 1.699 31.463 29.700 0.108 0.000 1.252 312 E HN -0.220 nan 8.360 nan 0.000 0.449 313 P HA -0.072 nan 4.420 nan 0.000 0.267 313 P C -0.402 176.995 177.300 0.162 0.000 1.200 313 P CA -0.187 63.046 63.100 0.223 0.000 0.772 313 P CB 0.455 32.249 31.700 0.157 0.000 0.855 314 V N 4.731 124.591 119.914 -0.090 0.000 2.599 314 V HA -0.050 4.073 4.120 0.004 0.000 0.300 314 V C 0.632 176.661 176.094 -0.108 0.000 1.034 314 V CA 0.350 62.433 62.300 -0.361 0.000 1.115 314 V CB -0.719 30.663 31.823 -0.734 0.000 0.934 314 V HN 0.505 nan 8.190 nan 0.000 0.485 315 H N 4.457 123.467 119.070 -0.100 0.000 2.830 315 H HA 0.285 4.843 4.556 0.004 0.000 0.382 315 H C 1.398 176.605 175.328 -0.201 0.000 1.423 315 H CA 0.134 56.124 56.048 -0.097 0.000 1.464 315 H CB 0.308 30.048 29.762 -0.036 0.000 1.495 315 H HN 1.076 nan 8.280 nan 0.000 0.617 316 G N -0.104 108.606 108.800 -0.150 0.000 2.203 316 G HA2 -0.276 3.686 3.960 0.004 0.000 0.263 316 G HA3 -0.276 3.686 3.960 0.004 0.000 0.263 316 G C 0.090 174.583 174.900 -0.678 0.000 1.012 316 G CA 0.577 45.423 45.100 -0.423 0.000 0.749 316 G HN 0.610 nan 8.290 nan 0.000 0.512 317 V N -2.167 117.336 119.914 -0.685 0.000 2.304 317 V HA 0.762 4.885 4.120 0.004 0.000 0.269 317 V C -0.206 175.615 176.094 -0.455 0.000 1.036 317 V CA -1.896 60.151 62.300 -0.421 0.000 0.840 317 V CB 0.065 31.794 31.823 -0.158 0.000 1.036 317 V HN 0.215 nan 8.190 nan 0.000 0.466 318 Y N 3.362 123.708 120.300 0.077 0.000 2.420 318 Y HA 0.530 5.083 4.550 0.004 0.000 0.334 318 Y C -0.047 175.916 175.900 0.105 0.000 1.094 318 Y CA -1.808 56.358 58.100 0.109 0.000 1.126 318 Y CB 1.418 39.928 38.460 0.084 0.000 1.217 318 Y HN 0.742 nan 8.280 nan 0.000 0.462 319 Y N 2.781 123.218 120.300 0.229 0.000 2.465 319 Y HA 0.205 4.758 4.550 0.004 0.000 0.331 319 Y C -0.317 175.622 175.900 0.065 0.000 1.102 319 Y CA -0.161 57.985 58.100 0.077 0.000 1.358 319 Y CB 0.464 39.002 38.460 0.130 0.000 1.213 319 Y HN 0.602 nan 8.280 nan 0.000 0.525 320 D N 8.646 128.655 120.400 -0.653 0.000 2.453 320 D HA 0.312 4.955 4.640 0.004 0.000 0.238 320 D C -2.257 173.561 176.300 -0.805 0.000 1.088 320 D CA -2.754 50.956 54.000 -0.485 0.000 0.854 320 D CB 1.930 42.577 40.800 -0.255 0.000 1.076 320 D HN 0.309 nan 8.370 nan 0.000 0.533 321 P HA -0.144 nan 4.420 nan 0.000 0.218 321 P C 1.079 178.290 177.300 -0.149 0.000 1.146 321 P CA 1.066 64.026 63.100 -0.232 0.000 0.813 321 P CB 0.172 31.951 31.700 0.131 0.000 0.778 322 S N -2.921 112.693 115.700 -0.143 0.000 2.607 322 S HA 0.069 4.541 4.470 0.004 0.000 0.224 322 S C 0.834 175.365 174.600 -0.115 0.000 0.969 322 S CA 0.319 58.467 58.200 -0.086 0.000 0.927 322 S CB -0.527 62.636 63.200 -0.063 0.000 0.772 322 S HN -0.094 nan 8.310 nan 0.000 0.533 323 K N 1.327 121.608 120.400 -0.198 0.000 2.340 323 K HA 0.460 4.783 4.320 0.004 0.000 0.244 323 K C -1.173 175.299 176.600 -0.214 0.000 0.973 323 K CA -0.669 55.504 56.287 -0.191 0.000 0.828 323 K CB 1.297 33.670 32.500 -0.211 0.000 1.226 323 K HN 0.114 nan 8.250 nan 0.000 0.437 324 D N 1.223 121.515 120.400 -0.179 0.000 2.339 324 D HA 0.229 4.872 4.640 0.004 0.000 0.245 324 D C -0.100 176.042 176.300 -0.264 0.000 1.115 324 D CA -0.107 53.781 54.000 -0.186 0.000 0.917 324 D CB 0.814 41.519 40.800 -0.158 0.000 1.192 324 D HN 0.177 nan 8.370 nan 0.000 0.428 325 L N 2.450 123.507 121.223 -0.276 0.000 2.272 325 L HA 0.406 4.749 4.340 0.004 0.000 0.289 325 L C -0.038 176.571 176.870 -0.436 0.000 1.032 325 L CA -0.509 54.103 54.840 -0.379 0.000 0.810 325 L CB 0.856 42.692 42.059 -0.373 0.000 1.205 325 L HN 0.150 nan 8.230 nan 0.000 0.422 326 I N 3.160 123.377 120.570 -0.588 0.000 2.377 326 I HA 0.536 4.709 4.170 0.004 0.000 0.293 326 I C 0.084 175.826 176.117 -0.625 0.000 0.987 326 I CA -0.424 60.488 61.300 -0.647 0.000 1.185 326 I CB 1.930 39.413 38.000 -0.861 0.000 1.341 326 I HN 0.591 nan 8.210 nan 0.000 0.455 327 A N 5.385 127.883 122.820 -0.537 0.000 2.331 327 A HA 0.655 4.977 4.320 0.004 0.000 0.320 327 A C -0.730 176.759 177.584 -0.158 0.000 1.138 327 A CA -0.476 51.319 52.037 -0.404 0.000 0.790 327 A CB 1.296 19.817 19.000 -0.798 0.000 1.206 327 A HN 0.762 nan 8.150 nan 0.000 0.470 328 E N 2.448 122.675 120.200 0.046 0.000 2.199 328 E HA 0.629 4.982 4.350 0.004 0.000 0.265 328 E C -1.365 175.341 176.600 0.177 0.000 0.882 328 E CA -0.381 56.095 56.400 0.127 0.000 0.759 328 E CB 1.086 30.901 29.700 0.192 0.000 1.148 328 E HN 0.627 nan 8.360 nan 0.000 0.412 329 I N 3.376 124.058 120.570 0.186 0.000 2.493 329 I HA 0.341 4.514 4.170 0.004 0.000 0.298 329 I C -0.512 175.745 176.117 0.232 0.000 0.998 329 I CA -0.983 60.459 61.300 0.236 0.000 1.137 329 I CB 1.894 40.033 38.000 0.232 0.000 1.310 329 I HN 0.501 nan 8.210 nan 0.000 0.445 330 Q N 3.996 123.948 119.800 0.253 0.000 2.394 330 Q HA 0.417 4.759 4.340 0.004 0.000 0.273 330 Q C -0.840 175.269 176.000 0.182 0.000 1.089 330 Q CA -0.842 55.070 55.803 0.182 0.000 0.812 330 Q CB 2.536 31.327 28.738 0.089 0.000 1.353 330 Q HN 0.346 nan 8.270 nan 0.000 0.438 331 K N 1.564 121.929 120.400 -0.058 0.000 2.227 331 K HA 0.162 4.484 4.320 0.004 0.000 0.280 331 K C -0.020 176.321 176.600 -0.432 0.000 1.041 331 K CA -0.136 55.764 56.287 -0.646 0.000 0.905 331 K CB 0.729 32.824 32.500 -0.676 0.000 1.068 331 K HN 0.554 nan 8.250 nan 0.000 0.470 332 Q N 2.053 121.545 119.800 -0.512 0.000 2.394 332 Q HA 0.204 4.547 4.340 0.004 0.000 0.218 332 Q C 0.569 176.406 176.000 -0.272 0.000 0.907 332 Q CA 0.839 56.477 55.803 -0.275 0.000 0.919 332 Q CB 1.014 29.653 28.738 -0.165 0.000 1.051 332 Q HN 0.982 nan 8.270 nan 0.000 0.538 333 G N 0.381 108.952 108.800 -0.381 0.000 2.408 333 G HA2 -0.106 3.856 3.960 0.004 0.000 0.682 333 G HA3 -0.106 3.856 3.960 0.004 0.000 0.682 333 G C -0.832 173.957 174.900 -0.185 0.000 1.303 333 G CA -0.343 44.605 45.100 -0.253 0.000 0.966 333 G HN 0.019 nan 8.290 nan 0.000 0.560 334 Q N -1.517 118.218 119.800 -0.109 0.000 2.397 334 Q HA -0.080 4.263 4.340 0.004 0.000 0.253 334 Q C 1.901 177.887 176.000 -0.023 0.000 1.026 334 Q CA 3.298 59.067 55.803 -0.055 0.000 1.066 334 Q CB -1.466 27.244 28.738 -0.046 0.000 1.553 334 Q HN 2.806 nan 8.270 nan 0.000 0.538 335 G N -1.293 107.494 108.800 -0.020 0.000 2.137 335 G HA2 -0.312 3.651 3.960 0.004 0.000 0.237 335 G HA3 -0.312 3.651 3.960 0.004 0.000 0.237 335 G C -0.239 174.772 174.900 0.184 0.000 1.002 335 G CA 0.203 45.386 45.100 0.138 0.000 0.702 335 G HN 0.376 nan 8.290 nan 0.000 0.515 336 Q N -1.334 118.424 119.800 -0.069 0.000 2.337 336 Q HA 0.689 5.031 4.340 0.004 0.000 0.266 336 Q C -0.767 175.090 176.000 -0.238 0.000 1.023 336 Q CA -0.758 55.048 55.803 0.005 0.000 0.829 336 Q CB 1.548 30.270 28.738 -0.026 0.000 1.306 336 Q HN 0.368 nan 8.270 nan 0.000 0.449 337 W N 0.481 121.862 121.300 0.136 0.000 3.033 337 W HA 0.568 5.231 4.660 0.004 0.000 0.336 337 W C -0.565 176.037 176.519 0.139 0.000 1.173 337 W CA -0.601 56.831 57.345 0.145 0.000 1.185 337 W CB 1.827 31.402 29.460 0.191 0.000 1.425 337 W HN 0.506 nan 8.180 nan 0.000 0.536 338 T N -0.489 114.261 114.554 0.327 0.000 2.893 338 T HA 0.802 5.155 4.350 0.004 0.000 0.293 338 T C -1.271 173.513 174.700 0.140 0.000 1.027 338 T CA -0.760 61.413 62.100 0.122 0.000 0.988 338 T CB 1.667 70.519 68.868 -0.027 0.000 1.043 338 T HN 0.515 nan 8.240 nan 0.000 0.461 339 Y N -0.171 120.129 120.300 -0.001 0.000 2.615 339 Y HA 0.837 5.390 4.550 0.004 0.000 0.341 339 Y C -1.556 174.321 175.900 -0.038 0.000 1.089 339 Y CA -1.428 56.668 58.100 -0.007 0.000 1.049 339 Y CB 1.703 40.200 38.460 0.061 0.000 1.296 339 Y HN 0.587 nan 8.280 nan 0.000 0.470 340 Q N 2.297 122.229 119.800 0.220 0.000 2.263 340 Q HA 0.544 4.887 4.340 0.004 0.000 0.266 340 Q C -1.590 174.579 176.000 0.282 0.000 1.002 340 Q CA -0.444 55.482 55.803 0.205 0.000 0.790 340 Q CB 2.853 31.692 28.738 0.167 0.000 1.272 340 Q HN 0.775 nan 8.270 nan 0.000 0.435 341 I N 4.233 124.959 120.570 0.260 0.000 2.312 341 I HA 0.483 4.656 4.170 0.004 0.000 0.290 341 I C -0.781 175.390 176.117 0.090 0.000 1.008 341 I CA -0.804 60.539 61.300 0.071 0.000 1.226 341 I CB 0.296 38.351 38.000 0.092 0.000 1.371 341 I HN 0.659 nan 8.210 nan 0.000 0.468 342 Y N 3.436 123.681 120.300 -0.092 0.000 2.818 342 Y HA 0.544 5.096 4.550 0.004 0.000 0.322 342 Y C 0.008 175.810 175.900 -0.163 0.000 1.323 342 Y CA -0.866 57.172 58.100 -0.104 0.000 1.090 342 Y CB 1.062 39.484 38.460 -0.064 0.000 1.328 342 Y HN 0.389 nan 8.280 nan 0.000 0.482 343 Q N -0.630 119.180 119.800 0.016 0.000 2.313 343 Q HA 0.264 4.607 4.340 0.004 0.000 0.263 343 Q C -0.834 175.219 176.000 0.089 0.000 0.820 343 Q CA 0.152 55.894 55.803 -0.100 0.000 0.974 343 Q CB 1.416 30.052 28.738 -0.169 0.000 1.156 343 Q HN 0.662 nan 8.270 nan 0.000 0.517 344 E N 0.802 121.140 120.200 0.230 0.000 2.272 344 E HA 0.331 4.683 4.350 0.004 0.000 0.269 344 E C -2.721 173.890 176.600 0.018 0.000 0.877 344 E CA -2.389 54.090 56.400 0.132 0.000 0.755 344 E CB 1.924 31.649 29.700 0.041 0.000 1.192 344 E HN -0.191 nan 8.360 nan 0.000 0.422 345 P HA -0.077 nan 4.420 nan 0.000 0.266 345 P C -0.261 176.680 177.300 -0.598 0.000 1.180 345 P CA 0.802 63.443 63.100 -0.766 0.000 0.765 345 P CB 0.116 31.369 31.700 -0.745 0.000 0.806 346 F N -0.761 118.960 119.950 -0.381 0.000 2.666 346 F HA -0.327 4.202 4.527 0.004 0.000 0.547 346 F C 0.851 176.522 175.800 -0.215 0.000 0.517 346 F CA 1.225 59.067 58.000 -0.263 0.000 0.821 346 F CB -1.643 37.210 39.000 -0.245 0.000 1.627 346 F HN 0.323 nan 8.300 nan 0.000 0.259 347 K N 2.465 122.846 120.400 -0.032 0.000 2.111 347 K HA 0.177 4.500 4.320 0.004 0.000 0.249 347 K C -0.345 176.285 176.600 0.051 0.000 1.157 347 K CA -0.003 56.277 56.287 -0.011 0.000 1.048 347 K CB -0.339 32.159 32.500 -0.003 0.000 1.498 347 K HN 0.345 nan 8.250 nan 0.000 0.344 348 N N 2.351 121.088 118.700 0.061 0.000 2.497 348 N HA 0.060 4.803 4.740 0.004 0.000 0.271 348 N C 0.649 176.250 175.510 0.152 0.000 1.142 348 N CA -0.198 52.941 53.050 0.148 0.000 0.965 348 N CB 0.860 39.442 38.487 0.159 0.000 1.077 348 N HN 0.320 nan 8.380 nan 0.000 0.462 349 L N 1.662 123.002 121.223 0.194 0.000 2.463 349 L HA 0.199 4.542 4.340 0.004 0.000 0.219 349 L C 0.655 177.736 176.870 0.351 0.000 1.088 349 L CA 0.587 55.580 54.840 0.256 0.000 0.849 349 L CB 0.133 42.321 42.059 0.215 0.000 1.012 349 L HN 0.533 nan 8.230 nan 0.000 0.468 350 K N -0.113 120.478 120.400 0.317 0.000 2.610 350 K HA 0.355 4.677 4.320 0.004 0.000 0.278 350 K C -1.454 175.282 176.600 0.227 0.000 0.964 350 K CA -0.419 56.057 56.287 0.314 0.000 0.859 350 K CB 2.078 34.847 32.500 0.449 0.000 1.434 350 K HN -0.071 nan 8.250 nan 0.000 0.410 351 T N -0.596 114.020 114.554 0.105 0.000 2.923 351 T HA 0.829 5.181 4.350 0.004 0.000 0.311 351 T C -0.269 174.213 174.700 -0.362 0.000 1.183 351 T CA -0.512 61.511 62.100 -0.128 0.000 1.020 351 T CB 1.871 70.739 68.868 -0.000 0.000 1.165 351 T HN 0.739 nan 8.240 nan 0.000 0.482 352 G N 1.032 109.225 108.800 -1.011 0.000 2.749 352 G HA2 0.735 4.698 3.960 0.004 0.000 0.300 352 G HA3 0.735 4.698 3.960 0.004 0.000 0.300 352 G C -1.965 172.610 174.900 -0.541 0.000 1.352 352 G CA -1.111 43.532 45.100 -0.763 0.000 0.789 352 G HN 0.803 nan 8.290 nan 0.000 0.509 353 K N -1.025 119.335 120.400 -0.066 0.000 2.482 353 K HA 0.563 4.886 4.320 0.004 0.000 0.257 353 K C -2.162 174.635 176.600 0.328 0.000 0.969 353 K CA -0.821 55.546 56.287 0.134 0.000 0.842 353 K CB 3.126 35.679 32.500 0.089 0.000 1.359 353 K HN 0.537 nan 8.250 nan 0.000 0.441 354 Y N 0.189 120.634 120.300 0.241 0.000 2.441 354 Y HA 0.559 5.111 4.550 0.004 0.000 0.334 354 Y C -1.880 174.172 175.900 0.252 0.000 1.061 354 Y CA -0.473 57.750 58.100 0.205 0.000 1.032 354 Y CB 1.937 40.492 38.460 0.158 0.000 1.266 354 Y HN 0.735 nan 8.280 nan 0.000 0.441 355 A N 6.160 128.804 122.820 -0.292 0.000 2.475 355 A HA 0.724 5.046 4.320 0.004 0.000 0.301 355 A C -0.826 176.622 177.584 -0.227 0.000 1.059 355 A CA -1.078 50.907 52.037 -0.085 0.000 0.710 355 A CB 1.300 20.280 19.000 -0.033 0.000 1.288 355 A HN 0.971 nan 8.150 nan 0.000 0.408 363 N N -0.868 117.783 118.700 -0.082 0.000 4.107 363 N HA 0.302 5.045 4.740 0.004 0.000 0.213 363 N C -0.537 174.976 175.510 0.006 0.000 1.216 363 N CA -0.279 52.743 53.050 -0.047 0.000 0.925 363 N CB 0.101 38.526 38.487 -0.104 0.000 1.541 363 N HN 0.445 nan 8.380 nan 0.000 0.524 364 D N 0.213 120.676 120.400 0.105 0.000 2.303 364 D HA -0.215 4.428 4.640 0.004 0.000 0.190 364 D C 1.639 178.034 176.300 0.159 0.000 1.011 364 D CA 2.276 56.434 54.000 0.264 0.000 0.860 364 D CB -0.323 40.633 40.800 0.260 0.000 0.961 364 D HN 0.387 nan 8.370 nan 0.000 0.453 365 V N 0.603 120.564 119.914 0.080 0.000 2.233 365 V HA -0.295 3.827 4.120 0.004 0.000 0.247 365 V C 2.445 178.492 176.094 -0.079 0.000 1.050 365 V CA 2.175 64.527 62.300 0.087 0.000 1.010 365 V CB -0.560 31.355 31.823 0.153 0.000 0.637 365 V HN 0.266 nan 8.190 nan 0.000 0.444 366 K N -0.442 119.716 120.400 -0.405 0.000 2.059 366 K HA -0.323 4.000 4.320 0.004 0.000 0.212 366 K C 2.230 178.605 176.600 -0.374 0.000 1.050 366 K CA 2.358 58.132 56.287 -0.854 0.000 0.927 366 K CB -0.208 31.575 32.500 -1.195 0.000 0.714 366 K HN 0.574 nan 8.250 nan 0.000 0.447 367 Q N 0.271 119.922 119.800 -0.248 0.000 1.993 367 Q HA -0.189 4.154 4.340 0.004 0.000 0.202 367 Q C 2.213 177.893 176.000 -0.535 0.000 0.984 367 Q CA 1.671 57.335 55.803 -0.233 0.000 0.837 367 Q CB -0.274 28.451 28.738 -0.021 0.000 0.902 367 Q HN 0.279 nan 8.270 nan 0.000 0.423 368 L N 0.972 121.804 121.223 -0.652 0.000 2.089 368 L HA -0.235 4.107 4.340 0.004 0.000 0.213 368 L C 2.476 179.191 176.870 -0.258 0.000 1.079 368 L CA 2.526 56.959 54.840 -0.678 0.000 0.758 368 L CB -0.964 40.860 42.059 -0.391 0.000 0.891 368 L HN 0.462 nan 8.230 nan 0.000 0.433 369 T N -4.145 110.411 114.554 0.002 0.000 2.904 369 T HA -0.152 4.201 4.350 0.004 0.000 0.267 369 T C 1.709 176.363 174.700 -0.077 0.000 1.059 369 T CA 1.334 63.565 62.100 0.218 0.000 1.137 369 T CB -0.436 68.607 68.868 0.292 0.000 0.879 369 T HN 0.512 nan 8.240 nan 0.000 0.467 370 E N 1.228 121.271 120.200 -0.262 0.000 2.072 370 E HA 0.110 4.462 4.350 0.004 0.000 0.191 370 E C 2.628 178.798 176.600 -0.717 0.000 0.985 370 E CA 0.946 57.112 56.400 -0.389 0.000 0.801 370 E CB -0.353 29.195 29.700 -0.253 0.000 0.750 370 E HN 0.684 nan 8.360 nan 0.000 0.452 371 A N 0.804 123.025 122.820 -0.997 0.000 1.877 371 A HA -0.165 4.157 4.320 0.004 0.000 0.216 371 A C 2.491 179.730 177.584 -0.574 0.000 1.186 371 A CA 1.279 52.670 52.037 -1.077 0.000 0.620 371 A CB -0.812 17.622 19.000 -0.942 0.000 0.822 371 A HN 0.124 nan 8.150 nan 0.000 0.443 372 V N 0.043 119.692 119.914 -0.442 0.000 2.252 372 V HA -0.370 3.753 4.120 0.004 0.000 0.249 372 V C 2.695 178.695 176.094 -0.156 0.000 1.056 372 V CA 2.455 64.500 62.300 -0.424 0.000 1.022 372 V CB -0.984 30.571 31.823 -0.447 0.000 0.641 372 V HN 0.659 nan 8.190 nan 0.000 0.445 373 Q N -0.486 119.194 119.800 -0.200 0.000 2.124 373 Q HA -0.237 4.105 4.340 0.004 0.000 0.202 373 Q C 2.459 178.314 176.000 -0.241 0.000 0.977 373 Q CA 1.564 57.267 55.803 -0.168 0.000 0.850 373 Q CB -0.258 28.157 28.738 -0.537 0.000 0.901 373 Q HN 0.503 nan 8.270 nan 0.000 0.429 374 K N 1.336 121.490 120.400 -0.411 0.000 2.031 374 K HA -0.124 4.199 4.320 0.004 0.000 0.205 374 K C 1.821 178.207 176.600 -0.358 0.000 1.049 374 K CA 1.144 57.174 56.287 -0.429 0.000 0.939 374 K CB -0.135 32.129 32.500 -0.394 0.000 0.717 374 K HN 0.224 nan 8.250 nan 0.000 0.438 375 I N 1.084 121.460 120.570 -0.322 0.000 2.394 375 I HA -0.212 3.960 4.170 0.004 0.000 0.251 375 I C 2.203 178.237 176.117 -0.140 0.000 1.136 375 I CA 1.056 62.161 61.300 -0.326 0.000 1.425 375 I CB -0.311 37.474 38.000 -0.359 0.000 1.079 375 I HN 0.176 nan 8.210 nan 0.000 0.425 376 T N 0.014 114.578 114.554 0.017 0.000 2.614 376 T HA -0.185 4.167 4.350 0.004 0.000 0.263 376 T C 1.961 176.532 174.700 -0.216 0.000 1.055 376 T CA 2.171 64.214 62.100 -0.095 0.000 1.162 376 T CB -0.380 68.391 68.868 -0.162 0.000 0.863 376 T HN 0.295 nan 8.240 nan 0.000 0.414 377 T N 2.223 116.721 114.554 -0.093 0.000 2.653 377 T HA -0.202 4.150 4.350 0.004 0.000 0.267 377 T C 1.904 176.577 174.700 -0.045 0.000 1.037 377 T CA 1.716 63.839 62.100 0.039 0.000 1.159 377 T CB -0.427 68.467 68.868 0.043 0.000 0.859 377 T HN 0.524 nan 8.240 nan 0.000 0.449 378 E N 0.572 120.647 120.200 -0.208 0.000 2.023 378 E HA -0.112 4.240 4.350 0.004 0.000 0.196 378 E C 2.665 179.234 176.600 -0.051 0.000 1.003 378 E CA 1.474 57.731 56.400 -0.239 0.000 0.809 378 E CB -0.282 29.081 29.700 -0.562 0.000 0.755 378 E HN 0.392 nan 8.360 nan 0.000 0.449 379 S N 1.107 116.784 115.700 -0.039 0.000 2.374 379 S HA -0.185 4.288 4.470 0.004 0.000 0.227 379 S C 2.089 176.657 174.600 -0.054 0.000 1.037 379 S CA 0.988 59.276 58.200 0.147 0.000 1.024 379 S CB -0.294 62.994 63.200 0.146 0.000 0.861 379 S HN 0.207 nan 8.310 nan 0.000 0.456 380 I N 0.965 121.382 120.570 -0.254 0.000 2.127 380 I HA -0.174 3.999 4.170 0.004 0.000 0.241 380 I C 2.233 178.112 176.117 -0.396 0.000 1.075 380 I CA 1.099 62.122 61.300 -0.462 0.000 1.334 380 I CB -0.488 37.086 38.000 -0.710 0.000 1.040 380 I HN 0.162 nan 8.210 nan 0.000 0.405 381 V N 1.147 120.917 119.914 -0.241 0.000 2.332 381 V HA -0.287 3.835 4.120 0.004 0.000 0.248 381 V C 2.201 178.199 176.094 -0.160 0.000 1.055 381 V CA 1.896 64.115 62.300 -0.135 0.000 1.038 381 V CB -0.361 31.557 31.823 0.157 0.000 0.651 381 V HN 0.331 nan 8.190 nan 0.000 0.450 382 I N -1.717 118.689 120.570 -0.272 0.000 2.235 382 I HA -0.142 4.030 4.170 0.004 0.000 0.241 382 I C 1.874 177.654 176.117 -0.562 0.000 1.085 382 I CA 1.460 62.416 61.300 -0.573 0.000 1.378 382 I CB -0.218 37.013 38.000 -1.282 0.000 1.076 382 I HN 0.385 nan 8.210 nan 0.000 0.415 383 W N 0.652 121.753 121.300 -0.332 0.000 3.005 383 W HA 0.389 5.051 4.660 0.004 0.000 0.374 383 W C 1.179 177.265 176.519 -0.722 0.000 1.076 383 W CA 0.308 57.330 57.345 -0.537 0.000 1.794 383 W CB -0.276 28.819 29.460 -0.607 0.000 1.113 383 W HN 0.322 nan 8.180 nan 0.000 0.584 384 G N 2.973 111.269 108.800 -0.840 0.000 2.249 384 G HA2 -0.322 3.641 3.960 0.004 0.000 0.273 384 G HA3 -0.322 3.641 3.960 0.004 0.000 0.273 384 G C 0.135 175.013 174.900 -0.037 0.000 1.036 384 G CA 1.106 45.873 45.100 -0.554 0.000 0.824 384 G HN 0.393 nan 8.290 nan 0.000 0.504 385 K N -1.744 118.609 120.400 -0.077 0.000 2.587 385 K HA 0.636 4.958 4.320 0.004 0.000 0.276 385 K C -0.239 176.295 176.600 -0.111 0.000 0.956 385 K CA -0.458 55.846 56.287 0.029 0.000 0.857 385 K CB 0.678 33.246 32.500 0.112 0.000 1.431 385 K HN 0.510 nan 8.250 nan 0.000 0.420 386 T N -0.160 114.327 114.554 -0.111 0.000 2.910 386 T HA 0.481 4.834 4.350 0.004 0.000 0.293 386 T C -1.992 172.620 174.700 -0.147 0.000 1.015 386 T CA -1.094 60.897 62.100 -0.181 0.000 1.094 386 T CB 0.829 69.607 68.868 -0.151 0.000 0.968 386 T HN 0.515 nan 8.240 nan 0.000 0.521 387 P HA 0.443 nan 4.420 nan 0.000 0.285 387 P C -0.983 176.109 177.300 -0.347 0.000 1.280 387 P CA -0.999 61.892 63.100 -0.349 0.000 0.862 387 P CB 1.249 32.640 31.700 -0.515 0.000 1.153 388 K N 0.935 121.138 120.400 -0.328 0.000 2.234 388 K HA 0.401 4.724 4.320 0.004 0.000 0.282 388 K C -0.411 176.025 176.600 -0.273 0.000 1.039 388 K CA -0.293 55.873 56.287 -0.202 0.000 0.928 388 K CB 0.338 32.735 32.500 -0.171 0.000 1.039 388 K HN 0.341 nan 8.250 nan 0.000 0.470 389 F N 1.702 121.590 119.950 -0.104 0.000 2.440 389 F HA 0.359 4.889 4.527 0.004 0.000 0.328 389 F C 0.513 176.218 175.800 -0.158 0.000 1.070 389 F CA -0.512 57.417 58.000 -0.118 0.000 1.011 389 F CB 1.264 40.204 39.000 -0.100 0.000 1.226 389 F HN 0.117 nan 8.300 nan 0.000 0.491 390 K N 3.370 123.818 120.400 0.080 0.000 2.535 390 K HA 0.501 4.824 4.320 0.004 0.000 0.253 390 K C -1.434 175.143 176.600 -0.038 0.000 0.953 390 K CA -0.425 55.847 56.287 -0.024 0.000 0.863 390 K CB 1.567 34.074 32.500 0.012 0.000 1.111 390 K HN 0.453 nan 8.250 nan 0.000 0.431 391 L N 4.422 125.529 121.223 -0.193 0.000 2.317 391 L HA 0.452 4.794 4.340 0.004 0.000 0.281 391 L C -2.019 174.837 176.870 -0.025 0.000 1.024 391 L CA -2.132 52.588 54.840 -0.201 0.000 0.810 391 L CB 1.553 43.278 42.059 -0.556 0.000 1.240 391 L HN 0.365 nan 8.230 nan 0.000 0.427 392 P HA 0.336 nan 4.420 nan 0.000 0.225 392 P C -0.705 176.684 177.300 0.148 0.000 1.830 392 P CA 0.123 63.297 63.100 0.123 0.000 1.051 392 P CB 0.745 32.545 31.700 0.168 0.000 1.929 393 I N -0.276 120.384 120.570 0.150 0.000 2.842 393 I HA 0.191 4.364 4.170 0.004 0.000 0.296 393 I C -1.196 174.981 176.117 0.100 0.000 1.538 393 I CA -0.901 60.492 61.300 0.154 0.000 0.994 393 I CB 2.691 40.809 38.000 0.196 0.000 1.372 393 I HN -0.095 nan 8.210 nan 0.000 0.478 394 Q N 4.887 124.717 119.800 0.050 0.000 2.297 394 Q HA 0.088 4.430 4.340 0.004 0.000 0.267 394 Q C 0.898 176.753 176.000 -0.242 0.000 1.006 394 Q CA 0.257 56.031 55.803 -0.048 0.000 0.896 394 Q CB 1.431 30.177 28.738 0.015 0.000 1.186 394 Q HN 0.518 nan 8.270 nan 0.000 0.392 395 K N 2.914 122.965 120.400 -0.583 0.000 2.032 395 K HA -0.332 3.990 4.320 0.004 0.000 0.218 395 K C 1.046 177.424 176.600 -0.369 0.000 1.054 395 K CA 2.361 58.047 56.287 -1.002 0.000 0.941 395 K CB 0.179 32.218 32.500 -0.768 0.000 0.720 395 K HN 0.581 nan 8.250 nan 0.000 0.449 396 E N -0.290 119.844 120.200 -0.110 0.000 2.097 396 E HA -0.176 4.176 4.350 0.004 0.000 0.196 396 E C 1.994 178.610 176.600 0.027 0.000 1.000 396 E CA 2.121 58.562 56.400 0.069 0.000 0.804 396 E CB -0.324 29.456 29.700 0.134 0.000 0.740 396 E HN 0.395 nan 8.360 nan 0.000 0.454 397 T N 0.064 114.649 114.554 0.052 0.000 2.777 397 T HA -0.149 4.203 4.350 0.004 0.000 0.266 397 T C 1.273 176.072 174.700 0.166 0.000 1.040 397 T CA 1.032 63.226 62.100 0.157 0.000 1.141 397 T CB -0.342 68.656 68.868 0.216 0.000 0.868 397 T HN 0.412 nan 8.240 nan 0.000 0.444 398 W N 2.253 123.492 121.300 -0.102 0.000 2.358 398 W HA -0.106 4.556 4.660 0.003 0.000 0.303 398 W C 1.713 178.175 176.519 -0.094 0.000 1.208 398 W CA 1.014 58.304 57.345 -0.091 0.000 1.274 398 W CB -0.102 29.236 29.460 -0.203 0.000 1.138 398 W HN 0.216 nan 8.180 nan 0.000 0.515 399 E N -0.075 120.004 120.200 -0.202 0.000 2.209 399 E HA -0.160 4.192 4.350 0.004 0.000 0.196 399 E C 2.002 178.091 176.600 -0.850 0.000 0.993 399 E CA 1.890 57.939 56.400 -0.585 0.000 0.819 399 E CB -0.663 28.385 29.700 -1.088 0.000 0.745 399 E HN 0.257 nan 8.360 nan 0.000 0.477 400 T N -0.724 113.437 114.554 -0.655 0.000 2.851 400 T HA -0.102 4.250 4.350 0.004 0.000 0.262 400 T C 1.056 175.263 174.700 -0.823 0.000 1.043 400 T CA 1.111 62.773 62.100 -0.730 0.000 1.140 400 T CB -0.160 68.323 68.868 -0.642 0.000 0.872 400 T HN 0.318 nan 8.240 nan 0.000 0.446 401 W N 0.492 121.631 121.300 -0.268 0.000 2.870 401 W HA 0.329 4.991 4.660 0.003 0.000 0.358 401 W C 1.813 178.060 176.519 -0.452 0.000 1.043 401 W CA -1.467 55.696 57.345 -0.304 0.000 1.692 401 W CB -0.338 29.059 29.460 -0.104 0.000 1.100 401 W HN 0.308 nan 8.180 nan 0.000 0.557 402 W N 1.649 122.582 121.300 -0.613 0.000 2.338 402 W HA -0.213 4.450 4.660 0.003 0.000 0.304 402 W C 1.577 177.847 176.519 -0.415 0.000 1.212 402 W CA 2.329 59.155 57.345 -0.864 0.000 1.264 402 W CB -1.854 26.486 29.460 -1.867 0.000 1.142 402 W HN 0.017 nan 8.180 nan 0.000 0.512 403 T N -1.243 112.388 114.554 -1.538 0.000 3.051 403 T HA -0.131 4.222 4.350 0.004 0.000 0.269 403 T C 1.452 175.819 174.700 -0.555 0.000 1.127 403 T CA 1.327 62.674 62.100 -1.256 0.000 1.107 403 T CB -0.317 67.829 68.868 -1.204 0.000 0.898 403 T HN 0.028 nan 8.240 nan 0.000 0.517 404 E N 0.683 120.566 120.200 -0.529 0.000 2.208 404 E HA 0.007 4.359 4.350 0.004 0.000 0.193 404 E C 0.703 176.929 176.600 -0.623 0.000 0.988 404 E CA 0.971 57.027 56.400 -0.574 0.000 0.828 404 E CB -0.070 29.166 29.700 -0.774 0.000 0.763 404 E HN 0.873 nan 8.360 nan 0.000 0.478 405 Y N -2.584 117.702 120.300 -0.023 0.000 2.471 405 Y HA 0.153 4.705 4.550 0.004 0.000 0.249 405 Y C 0.881 176.815 175.900 0.057 0.000 1.116 405 Y CA -0.958 57.146 58.100 0.007 0.000 1.240 405 Y CB 0.131 38.595 38.460 0.006 0.000 1.251 405 Y HN -0.025 nan 8.280 nan 0.000 0.527 406 W N 4.004 125.304 121.300 -0.000 0.000 2.193 406 W HA 0.064 4.726 4.660 0.004 0.000 0.338 406 W C 0.090 176.613 176.519 0.006 0.000 1.310 406 W CA 1.029 58.414 57.345 0.067 0.000 1.243 406 W CB 0.918 30.404 29.460 0.043 0.000 1.165 406 W HN 0.337 nan 8.180 nan 0.000 0.566 407 Q N 3.180 122.761 119.800 -0.364 0.000 2.171 407 Q HA 0.184 4.526 4.340 0.004 0.000 0.250 407 Q C 0.670 176.325 176.000 -0.576 0.000 0.791 407 Q CA -0.231 55.364 55.803 -0.347 0.000 0.950 407 Q CB 0.933 29.448 28.738 -0.372 0.000 1.151 407 Q HN 0.435 nan 8.270 nan 0.000 0.480 408 A N 1.180 123.551 122.820 -0.749 0.000 2.409 408 A HA 0.168 4.490 4.320 0.004 0.000 0.246 408 A C 1.151 178.527 177.584 -0.345 0.000 1.099 408 A CA 0.700 52.263 52.037 -0.790 0.000 0.789 408 A CB 0.187 18.295 19.000 -1.486 0.000 1.053 408 A HN 0.296 nan 8.150 nan 0.000 0.503 409 T N -2.374 111.904 114.554 -0.461 0.000 3.040 409 T HA 0.192 4.545 4.350 0.004 0.000 0.250 409 T C 0.465 175.264 174.700 0.164 0.000 1.058 409 T CA -0.071 61.990 62.100 -0.065 0.000 0.988 409 T CB -0.241 68.605 68.868 -0.036 0.000 0.993 409 T HN 0.694 nan 8.240 nan 0.000 0.519 410 W N 0.530 122.126 121.300 0.494 0.000 2.630 410 W HA 0.789 5.451 4.660 0.004 0.000 0.365 410 W C -0.887 175.944 176.519 0.521 0.000 1.270 410 W CA -1.721 55.899 57.345 0.458 0.000 1.291 410 W CB 0.667 30.420 29.460 0.488 0.000 1.440 410 W HN -0.131 nan 8.180 nan 0.000 0.652 411 I N 2.687 123.717 120.570 0.767 0.000 2.563 411 I HA 0.142 4.315 4.170 0.004 0.000 0.285 411 I C -2.084 174.134 176.117 0.168 0.000 1.123 411 I CA -2.063 59.459 61.300 0.372 0.000 1.059 411 I CB 2.340 40.292 38.000 -0.080 0.000 1.229 411 I HN -0.054 nan 8.210 nan 0.000 0.442 412 P HA 0.180 nan 4.420 nan 0.000 0.273 412 P C -0.578 176.538 177.300 -0.306 0.000 1.250 412 P CA -0.155 63.004 63.100 0.098 0.000 0.793 412 P CB 1.022 32.986 31.700 0.439 0.000 1.011 413 E N -0.418 119.665 120.200 -0.195 0.000 2.319 413 E HA 0.426 4.779 4.350 0.004 0.000 0.268 413 E C -0.960 175.507 176.600 -0.222 0.000 1.050 413 E CA -0.202 55.980 56.400 -0.363 0.000 0.878 413 E CB 0.512 30.104 29.700 -0.180 0.000 1.066 413 E HN 0.419 nan 8.360 nan 0.000 0.406 414 W N 0.967 122.148 121.300 -0.199 0.000 3.363 414 W HA 0.384 5.047 4.660 0.005 0.000 0.306 414 W C -1.375 174.804 176.519 -0.566 0.000 1.253 414 W CA -1.026 56.097 57.345 -0.371 0.000 1.195 414 W CB -0.153 28.965 29.460 -0.571 0.000 1.366 414 W HN 0.492 nan 8.180 nan 0.000 0.551 415 E N 0.861 120.879 120.200 -0.304 0.000 2.359 415 E HA 0.816 5.168 4.350 0.004 0.000 0.266 415 E C -1.672 174.492 176.600 -0.727 0.000 0.920 415 E CA -1.073 55.078 56.400 -0.414 0.000 0.788 415 E CB 2.395 32.025 29.700 -0.117 0.000 1.279 415 E HN 0.263 nan 8.360 nan 0.000 0.438 416 F N 0.668 120.606 119.950 -0.021 0.000 2.469 416 F HA 0.529 5.059 4.527 0.005 0.000 0.332 416 F C 0.174 175.967 175.800 -0.011 0.000 1.103 416 F CA -0.792 57.170 58.000 -0.063 0.000 0.979 416 F CB 1.974 40.930 39.000 -0.074 0.000 1.137 416 F HN 0.477 nan 8.300 nan 0.000 0.463 417 V N -0.397 119.598 119.914 0.136 0.000 3.133 417 V HA 0.645 4.768 4.120 0.004 0.000 0.311 417 V C -1.258 174.893 176.094 0.094 0.000 1.261 417 V CA -0.897 61.463 62.300 0.100 0.000 1.068 417 V CB 2.465 34.328 31.823 0.067 0.000 1.097 417 V HN 0.697 nan 8.190 nan 0.000 0.457 418 N N 2.154 120.899 118.700 0.074 0.000 2.746 418 N HA 0.329 5.072 4.740 0.004 0.000 0.250 418 N C -0.298 175.240 175.510 0.047 0.000 1.146 418 N CA 0.023 53.108 53.050 0.060 0.000 0.828 418 N CB 1.407 39.925 38.487 0.052 0.000 1.158 418 N HN 1.096 nan 8.380 nan 0.000 0.519 419 T N 0.260 114.843 114.554 0.048 0.000 2.934 419 T HA 0.186 4.539 4.350 0.004 0.000 0.306 419 T C -1.930 172.770 174.700 0.001 0.000 1.042 419 T CA -0.801 61.321 62.100 0.037 0.000 1.145 419 T CB 0.452 69.348 68.868 0.047 0.000 0.982 419 T HN 0.227 nan 8.240 nan 0.000 0.544 420 P HA 0.301 nan 4.420 nan 0.000 0.278 420 P C -2.272 174.950 177.300 -0.131 0.000 1.238 420 P CA -1.944 61.119 63.100 -0.063 0.000 0.794 420 P CB 0.704 32.369 31.700 -0.058 0.000 0.955 421 P HA -0.045 nan 4.420 nan 0.000 0.221 421 P C 1.530 178.608 177.300 -0.370 0.000 1.145 421 P CA 1.102 64.079 63.100 -0.206 0.000 0.795 421 P CB 0.071 31.675 31.700 -0.161 0.000 0.775 422 L N -1.486 119.444 121.223 -0.488 0.000 2.068 422 L HA -0.072 4.271 4.340 0.004 0.000 0.204 422 L C 2.423 178.540 176.870 -1.255 0.000 1.076 422 L CA 0.905 55.144 54.840 -1.002 0.000 0.753 422 L CB -1.176 40.314 42.059 -0.948 0.000 0.910 422 L HN -0.118 nan 8.230 nan 0.000 0.439 423 V N 0.737 120.274 119.914 -0.630 0.000 2.252 423 V HA -0.356 3.766 4.120 0.004 0.000 0.249 423 V C 2.672 178.629 176.094 -0.228 0.000 1.056 423 V CA 2.449 64.552 62.300 -0.329 0.000 1.022 423 V CB -0.338 31.501 31.823 0.026 0.000 0.641 423 V HN 0.497 nan 8.190 nan 0.000 0.445 424 K N -0.520 119.789 120.400 -0.152 0.000 2.147 424 K HA -0.188 4.135 4.320 0.004 0.000 0.205 424 K C 1.973 178.485 176.600 -0.147 0.000 1.049 424 K CA 1.966 58.231 56.287 -0.037 0.000 0.936 424 K CB -0.330 32.129 32.500 -0.069 0.000 0.722 424 K HN 0.494 nan 8.250 nan 0.000 0.446 425 L N 0.568 121.550 121.223 -0.401 0.000 2.633 425 L HA -0.072 4.271 4.340 0.004 0.000 0.235 425 L C 0.317 176.981 176.870 -0.344 0.000 1.163 425 L CA 0.983 55.562 54.840 -0.436 0.000 0.859 425 L CB -0.144 41.523 42.059 -0.652 0.000 0.973 425 L HN 0.304 nan 8.230 nan 0.000 0.451 426 W N -1.173 119.883 121.300 -0.407 0.000 2.599 426 W HA 0.347 5.010 4.660 0.006 0.000 0.396 426 W C -0.697 175.460 176.519 -0.605 0.000 0.944 426 W CA -0.911 56.049 57.345 -0.642 0.000 2.042 426 W CB -0.589 28.050 29.460 -1.369 0.000 1.184 426 W HN -0.081 nan 8.180 nan 0.000 0.604 427 Y N 0.882 121.218 120.300 0.060 0.000 2.524 427 Y HA 0.388 4.940 4.550 0.004 0.000 0.347 427 Y C 0.778 176.712 175.900 0.058 0.000 1.005 427 Y CA -1.436 56.719 58.100 0.092 0.000 1.025 427 Y CB 1.183 39.694 38.460 0.086 0.000 1.275 427 Y HN 0.047 nan 8.280 nan 0.000 0.460 428 Q N 0.000 119.948 119.800 0.246 0.000 2.315 428 Q HA 0.000 4.343 4.340 0.004 0.000 0.214 428 Q CA 0.000 55.885 55.803 0.137 0.000 1.022 428 Q CB 0.000 28.799 28.738 0.102 0.000 1.108 428 Q HN 0.000 nan 8.270 nan 0.000 0.481