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 3ig1_1_B DATA FIRST_RESID 7 DATA SEQUENCE TVPVKLKPGM DGPKVKQWPL TEEKIKALVE ICTEMEKEGK ISKIGPENPY DATA SEQUENCE NTPVFAIKKK DSTKWRKLVD FRELNKRTQD FWEXXLGIPH PAGLKKKKSV DATA SEQUENCE TVLDVGDAYF SVPLDEDFRK YTAFTIPSIN NETPGIRYQY NVLPQGWKGS DATA SEQUENCE PAIFQSSMTK ILEPFKKQNP DIVIYQYMDD LYVGSDLEIG QHRTKIEELR DATA SEQUENCE QHLLRWGXXX XXXXXXXXPP FLWMGYELHP DKWTVQPIVL PEKDSWTVND DATA SEQUENCE IQKLVGKLNW ASQIYPGIKV RQLSKLLRGT KALTEVIPLT EEAELELAEN DATA SEQUENCE REILKEPVHG VYYDPSKDLI AEIQKQGQGQ WTYQIYQEPF KNLKTGKYAR DATA SEQUENCE MRGAHTNDVK 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 0.000 174.738 174.700 0.063 0.000 1.109 7 T CA 0.000 62.141 62.100 0.068 0.000 1.349 7 T CB 0.000 68.913 68.868 0.076 0.000 0.612 8 V N 2.515 122.472 119.914 0.072 0.000 2.530 8 V HA 0.703 4.824 4.120 0.002 0.000 0.282 8 V C -2.297 173.832 176.094 0.057 0.000 1.048 8 V CA -1.696 60.643 62.300 0.066 0.000 0.997 8 V CB 0.608 32.483 31.823 0.086 0.000 0.987 8 V HN 0.895 nan 8.190 nan 0.000 0.477 9 P HA 0.366 nan 4.420 nan 0.000 0.286 9 P C -0.855 176.413 177.300 -0.053 0.000 1.321 9 P CA -0.074 63.031 63.100 0.009 0.000 0.790 9 P CB 1.328 33.032 31.700 0.007 0.000 0.897 10 V N 4.058 123.930 119.914 -0.070 0.000 2.919 10 V HA 0.645 4.766 4.120 0.002 0.000 0.316 10 V C 0.228 176.262 176.094 -0.100 0.000 1.077 10 V CA -0.588 61.584 62.300 -0.213 0.000 0.977 10 V CB 2.452 34.074 31.823 -0.335 0.000 1.039 10 V HN 0.498 nan 8.190 nan 0.000 0.441 11 K N 1.183 121.514 120.400 -0.114 0.000 2.548 11 K HA 0.617 4.938 4.320 0.002 0.000 0.282 11 K C -1.371 175.268 176.600 0.065 0.000 1.006 11 K CA -0.703 55.632 56.287 0.081 0.000 0.892 11 K CB 2.350 34.866 32.500 0.025 0.000 1.499 11 K HN 0.506 nan 8.250 nan 0.000 0.433 12 L N 1.600 122.863 121.223 0.066 0.000 2.456 12 L HA 0.380 4.721 4.340 0.002 0.000 0.257 12 L C 0.800 177.651 176.870 -0.031 0.000 1.162 12 L CA -0.594 54.240 54.840 -0.009 0.000 0.808 12 L CB 0.272 42.234 42.059 -0.161 0.000 1.136 12 L HN 0.370 nan 8.230 nan 0.000 0.466 13 K N 0.989 121.371 120.400 -0.029 0.000 2.440 13 K HA 0.106 4.427 4.320 0.002 0.000 0.270 13 K C -2.254 174.336 176.600 -0.016 0.000 0.980 13 K CA -1.291 54.981 56.287 -0.026 0.000 0.953 13 K CB -0.168 32.327 32.500 -0.008 0.000 0.925 13 K HN 0.267 nan 8.250 nan 0.000 0.497 14 P HA -0.060 nan 4.420 nan 0.000 0.264 14 P C -0.130 177.175 177.300 0.008 0.000 1.183 14 P CA 0.676 63.778 63.100 0.003 0.000 0.763 14 P CB 0.436 32.140 31.700 0.007 0.000 0.807 15 G N 2.725 111.533 108.800 0.013 0.000 2.359 15 G HA2 -0.118 3.843 3.960 0.002 0.000 0.298 15 G HA3 -0.118 3.843 3.960 0.002 0.000 0.298 15 G C -0.166 174.744 174.900 0.017 0.000 1.030 15 G CA 0.504 45.615 45.100 0.019 0.000 1.149 15 G HN 0.684 nan 8.290 nan 0.000 0.512 16 M N -1.587 118.019 119.600 0.010 0.000 2.490 16 M HA 0.680 5.161 4.480 0.002 0.000 0.286 16 M C -1.526 174.772 176.300 -0.004 0.000 1.185 16 M CA -1.197 54.108 55.300 0.010 0.000 0.912 16 M CB 1.829 34.431 32.600 0.003 0.000 1.744 16 M HN 0.019 nan 8.290 nan 0.000 0.494 17 D N 0.928 121.344 120.400 0.026 0.000 2.437 17 D HA 0.724 5.365 4.640 0.002 0.000 0.259 17 D C 0.171 176.462 176.300 -0.015 0.000 1.118 17 D CA 0.327 54.360 54.000 0.055 0.000 1.017 17 D CB 2.053 42.957 40.800 0.173 0.000 1.120 17 D HN 0.858 nan 8.370 nan 0.000 0.541 18 G N -0.029 108.723 108.800 -0.080 0.000 2.631 18 G HA2 0.280 4.241 3.960 0.002 0.000 0.271 18 G HA3 0.280 4.241 3.960 0.002 0.000 0.271 18 G C -2.177 172.793 174.900 0.117 0.000 1.302 18 G CA -0.776 44.168 45.100 -0.260 0.000 1.002 18 G HN 0.475 nan 8.290 nan 0.000 0.519 19 P HA 0.232 nan 4.420 nan 0.000 0.276 19 P C -1.078 176.369 177.300 0.244 0.000 1.264 19 P CA 0.096 63.298 63.100 0.170 0.000 0.769 19 P CB 0.711 32.494 31.700 0.137 0.000 0.840 20 K N 3.075 123.584 120.400 0.182 0.000 2.540 20 K HA 0.411 4.732 4.320 0.002 0.000 0.218 20 K C -0.516 176.143 176.600 0.099 0.000 1.017 20 K CA -0.714 55.653 56.287 0.133 0.000 1.029 20 K CB 1.429 33.984 32.500 0.091 0.000 1.348 20 K HN 0.215 nan 8.250 nan 0.000 0.508 21 V N 1.804 121.774 119.914 0.094 0.000 2.732 21 V HA 0.332 4.453 4.120 0.002 0.000 0.310 21 V C 0.067 176.199 176.094 0.063 0.000 1.053 21 V CA -0.998 61.358 62.300 0.093 0.000 0.957 21 V CB 1.976 33.865 31.823 0.111 0.000 1.018 21 V HN 0.506 nan 8.190 nan 0.000 0.452 22 K N 1.476 121.924 120.400 0.080 0.000 2.118 22 K HA 0.436 4.757 4.320 0.002 0.000 0.267 22 K C -0.433 176.178 176.600 0.018 0.000 0.991 22 K CA -0.613 55.704 56.287 0.050 0.000 0.916 22 K CB 1.090 33.633 32.500 0.072 0.000 1.041 22 K HN 0.596 nan 8.250 nan 0.000 0.455 23 Q N 3.143 122.907 119.800 -0.060 0.000 2.295 23 Q HA 0.086 4.428 4.340 0.002 0.000 0.259 23 Q C -1.400 174.541 176.000 -0.099 0.000 0.976 23 Q CA -0.347 55.333 55.803 -0.204 0.000 0.923 23 Q CB 0.324 28.952 28.738 -0.183 0.000 1.185 23 Q HN 0.413 nan 8.270 nan 0.000 0.410 24 W N 4.687 125.982 121.300 -0.009 0.000 2.161 24 W HA 0.606 5.267 4.660 0.002 0.000 0.344 24 W C -2.248 174.230 176.519 -0.069 0.000 1.262 24 W CA -2.531 54.786 57.345 -0.046 0.000 1.270 24 W CB -0.627 28.791 29.460 -0.071 0.000 1.126 24 W HN 0.517 nan 8.180 nan 0.000 0.598 25 P HA 0.108 nan 4.420 nan 0.000 0.267 25 P C -0.840 176.523 177.300 0.104 0.000 1.200 25 P CA 0.230 63.375 63.100 0.075 0.000 0.772 25 P CB 1.132 32.844 31.700 0.019 0.000 0.855 26 L N 1.702 122.937 121.223 0.021 0.000 2.354 26 L HA 0.405 4.746 4.340 0.002 0.000 0.269 26 L C 1.297 178.143 176.870 -0.041 0.000 1.005 26 L CA -0.855 53.988 54.840 0.005 0.000 0.819 26 L CB 2.010 44.059 42.059 -0.017 0.000 1.311 26 L HN 0.395 nan 8.230 nan 0.000 0.423 27 T N -3.003 111.518 114.554 -0.056 0.000 2.701 27 T HA 0.018 4.369 4.350 0.002 0.000 0.303 27 T C 0.865 175.515 174.700 -0.083 0.000 1.030 27 T CA -0.272 61.790 62.100 -0.064 0.000 1.010 27 T CB 1.113 69.950 68.868 -0.052 0.000 1.007 27 T HN 0.769 nan 8.240 nan 0.000 0.532 28 E N -0.016 120.141 120.200 -0.071 0.000 2.047 28 E HA -0.178 4.173 4.350 0.002 0.000 0.191 28 E C 2.119 178.645 176.600 -0.124 0.000 0.987 28 E CA 1.184 57.536 56.400 -0.079 0.000 0.799 28 E CB -0.105 29.563 29.700 -0.052 0.000 0.752 28 E HN 0.874 nan 8.360 nan 0.000 0.449 29 E N 0.739 120.863 120.200 -0.126 0.000 2.048 29 E HA -0.294 4.057 4.350 0.002 0.000 0.202 29 E C 1.927 178.263 176.600 -0.440 0.000 1.021 29 E CA 1.839 58.119 56.400 -0.200 0.000 0.825 29 E CB 0.034 29.677 29.700 -0.095 0.000 0.756 29 E HN 0.135 nan 8.360 nan 0.000 0.454 30 K N 0.065 120.191 120.400 -0.457 0.000 2.097 30 K HA -0.121 4.200 4.320 0.002 0.000 0.206 30 K C 2.303 178.687 176.600 -0.360 0.000 1.049 30 K CA 1.439 57.386 56.287 -0.567 0.000 0.933 30 K CB -0.181 32.136 32.500 -0.305 0.000 0.717 30 K HN 0.316 nan 8.250 nan 0.000 0.442 31 I N 1.332 121.769 120.570 -0.222 0.000 2.286 31 I HA -0.281 3.890 4.170 0.002 0.000 0.248 31 I C 2.185 178.212 176.117 -0.150 0.000 1.115 31 I CA 1.318 62.531 61.300 -0.146 0.000 1.392 31 I CB -0.222 37.719 38.000 -0.099 0.000 1.065 31 I HN 0.165 nan 8.210 nan 0.000 0.418 32 K N 1.009 121.300 120.400 -0.183 0.000 2.002 32 K HA -0.137 4.184 4.320 0.002 0.000 0.209 32 K C 2.317 178.813 176.600 -0.175 0.000 1.048 32 K CA 1.550 57.747 56.287 -0.151 0.000 0.930 32 K CB -0.282 32.135 32.500 -0.138 0.000 0.714 32 K HN 0.275 nan 8.250 nan 0.000 0.438 33 A N 1.436 124.069 122.820 -0.312 0.000 1.908 33 A HA -0.159 4.162 4.320 0.002 0.000 0.218 33 A C 2.100 179.591 177.584 -0.155 0.000 1.181 33 A CA 1.370 53.231 52.037 -0.294 0.000 0.627 33 A CB -0.681 17.909 19.000 -0.684 0.000 0.818 33 A HN 0.188 nan 8.150 nan 0.000 0.445 34 L N -0.702 120.429 121.223 -0.154 0.000 2.201 34 L HA -0.122 4.220 4.340 0.002 0.000 0.212 34 L C 2.413 179.269 176.870 -0.024 0.000 1.105 34 L CA 0.694 55.496 54.840 -0.064 0.000 0.775 34 L CB -0.352 41.685 42.059 -0.037 0.000 0.913 34 L HN 0.257 nan 8.230 nan 0.000 0.440 35 V N -0.313 119.579 119.914 -0.036 0.000 2.453 35 V HA -0.205 3.916 4.120 0.002 0.000 0.247 35 V C 2.270 178.350 176.094 -0.024 0.000 1.048 35 V CA 1.450 63.745 62.300 -0.009 0.000 1.049 35 V CB -0.282 31.530 31.823 -0.019 0.000 0.672 35 V HN 0.442 nan 8.190 nan 0.000 0.457 36 E N 0.295 120.472 120.200 -0.038 0.000 2.001 36 E HA -0.199 4.152 4.350 0.002 0.000 0.195 36 E C 2.204 178.778 176.600 -0.042 0.000 1.002 36 E CA 1.721 58.102 56.400 -0.031 0.000 0.819 36 E CB -0.284 29.404 29.700 -0.019 0.000 0.769 36 E HN 0.482 nan 8.360 nan 0.000 0.454 37 I N 1.073 121.619 120.570 -0.040 0.000 2.229 37 I HA -0.377 3.794 4.170 0.002 0.000 0.250 37 I C 2.440 178.490 176.117 -0.112 0.000 1.096 37 I CA 0.940 62.207 61.300 -0.055 0.000 1.358 37 I CB -0.407 37.573 38.000 -0.033 0.000 1.047 37 I HN 0.284 nan 8.210 nan 0.000 0.422 38 C N -0.173 119.052 119.300 -0.126 0.000 2.464 38 C HA -0.055 4.406 4.460 0.002 0.000 0.278 38 C C 2.941 177.763 174.990 -0.280 0.000 1.375 38 C CA 0.954 59.812 59.018 -0.268 0.000 1.761 38 C CB -0.928 26.644 27.740 -0.280 0.000 1.944 38 C HN 0.507 nan 8.230 nan 0.000 0.509 39 T N 0.574 115.048 114.554 -0.133 0.000 2.777 39 T HA -0.119 4.232 4.350 0.002 0.000 0.266 39 T C 1.829 176.468 174.700 -0.103 0.000 1.040 39 T CA 1.184 63.232 62.100 -0.086 0.000 1.141 39 T CB -0.179 68.666 68.868 -0.038 0.000 0.868 39 T HN 0.503 nan 8.240 nan 0.000 0.444 40 E N 1.280 121.419 120.200 -0.102 0.000 2.017 40 E HA -0.037 4.314 4.350 0.002 0.000 0.193 40 E C 2.270 178.790 176.600 -0.135 0.000 0.997 40 E CA 1.085 57.429 56.400 -0.094 0.000 0.804 40 E CB -0.428 29.226 29.700 -0.078 0.000 0.757 40 E HN 0.499 nan 8.360 nan 0.000 0.448 41 M N 0.398 119.882 119.600 -0.193 0.000 2.195 41 M HA -0.204 4.277 4.480 0.002 0.000 0.260 41 M C 2.249 178.394 176.300 -0.258 0.000 1.066 41 M CA 1.382 56.524 55.300 -0.264 0.000 1.089 41 M CB -0.336 32.044 32.600 -0.368 0.000 1.377 41 M HN 0.117 nan 8.290 nan 0.000 0.411 42 E N 0.675 120.723 120.200 -0.252 0.000 2.152 42 E HA -0.164 4.187 4.350 0.002 0.000 0.192 42 E C 1.789 178.322 176.600 -0.111 0.000 0.983 42 E CA 0.968 57.253 56.400 -0.192 0.000 0.818 42 E CB 0.211 29.822 29.700 -0.149 0.000 0.758 42 E HN 0.475 nan 8.360 nan 0.000 0.467 43 K N 0.442 120.784 120.400 -0.097 0.000 2.057 43 K HA -0.105 4.216 4.320 0.002 0.000 0.206 43 K C 1.780 178.344 176.600 -0.060 0.000 1.050 43 K CA 1.304 57.553 56.287 -0.063 0.000 0.935 43 K CB 0.007 32.476 32.500 -0.052 0.000 0.715 43 K HN 0.135 nan 8.250 nan 0.000 0.439 44 E N -0.189 119.964 120.200 -0.079 0.000 2.516 44 E HA -0.027 4.324 4.350 0.002 0.000 0.199 44 E C 0.719 177.280 176.600 -0.065 0.000 1.069 44 E CA 0.324 56.685 56.400 -0.065 0.000 0.876 44 E CB 0.118 29.773 29.700 -0.075 0.000 0.843 44 E HN 0.517 nan 8.360 nan 0.000 0.530 45 G N 1.804 110.556 108.800 -0.079 0.000 2.155 45 G HA2 -0.374 3.587 3.960 0.002 0.000 0.257 45 G HA3 -0.374 3.587 3.960 0.002 0.000 0.257 45 G C 0.860 175.710 174.900 -0.085 0.000 0.983 45 G CA 0.855 45.916 45.100 -0.065 0.000 0.676 45 G HN 0.295 nan 8.290 nan 0.000 0.528 46 K N -0.346 119.960 120.400 -0.156 0.000 2.062 46 K HA 0.250 4.571 4.320 0.002 0.000 0.205 46 K C 1.570 178.026 176.600 -0.240 0.000 1.051 46 K CA 1.415 57.577 56.287 -0.208 0.000 0.941 46 K CB 0.094 32.348 32.500 -0.411 0.000 0.719 46 K HN 0.802 nan 8.250 nan 0.000 0.440 47 I N -2.842 117.545 120.570 -0.305 0.000 2.892 47 I HA 0.440 4.611 4.170 0.002 0.000 0.306 47 I C -1.057 174.975 176.117 -0.142 0.000 1.078 47 I CA -0.902 60.213 61.300 -0.308 0.000 1.032 47 I CB 2.527 40.217 38.000 -0.517 0.000 1.229 47 I HN -0.285 nan 8.210 nan 0.000 0.435 48 S N 2.555 118.244 115.700 -0.018 0.000 2.548 48 S HA 0.400 4.871 4.470 0.002 0.000 0.276 48 S C -0.764 173.911 174.600 0.124 0.000 1.129 48 S CA -0.956 57.279 58.200 0.057 0.000 0.931 48 S CB 1.817 65.022 63.200 0.009 0.000 1.068 48 S HN 0.500 nan 8.310 nan 0.000 0.480 49 K N 2.607 123.073 120.400 0.110 0.000 2.469 49 K HA 0.227 4.548 4.320 0.002 0.000 0.274 49 K C 0.118 176.643 176.600 -0.125 0.000 0.983 49 K CA 0.343 56.555 56.287 -0.124 0.000 0.974 49 K CB 0.133 32.534 32.500 -0.165 0.000 0.913 49 K HN 0.662 nan 8.250 nan 0.000 0.493 50 I N -2.164 118.290 120.570 -0.193 0.000 3.002 50 I HA 0.547 4.718 4.170 0.002 0.000 0.310 50 I C 0.338 176.367 176.117 -0.147 0.000 1.087 50 I CA -1.121 60.097 61.300 -0.136 0.000 1.017 50 I CB 1.869 39.800 38.000 -0.116 0.000 1.226 50 I HN 0.535 nan 8.210 nan 0.000 0.443 51 G N 1.341 110.076 108.800 -0.109 0.000 2.531 51 G HA2 0.512 4.473 3.960 0.002 0.000 0.281 51 G HA3 0.512 4.473 3.960 0.002 0.000 0.281 51 G C -1.804 173.034 174.900 -0.105 0.000 1.382 51 G CA -1.005 44.033 45.100 -0.104 0.000 1.045 51 G HN 0.634 nan 8.290 nan 0.000 0.533 52 P HA 0.027 nan 4.420 nan 0.000 0.240 52 P C 1.048 178.294 177.300 -0.090 0.000 1.190 52 P CA 0.580 63.623 63.100 -0.094 0.000 0.781 52 P CB 0.375 32.024 31.700 -0.084 0.000 0.931 53 E N 0.023 120.175 120.200 -0.080 0.000 2.516 53 E HA -0.079 4.272 4.350 0.002 0.000 0.199 53 E C 0.161 176.710 176.600 -0.086 0.000 1.069 53 E CA 0.248 56.603 56.400 -0.075 0.000 0.876 53 E CB -0.755 28.910 29.700 -0.057 0.000 0.843 53 E HN 0.138 nan 8.360 nan 0.000 0.530 54 N N 2.166 120.811 118.700 -0.093 0.000 2.546 54 N HA 0.112 4.853 4.740 0.002 0.000 0.238 54 N C -1.837 173.573 175.510 -0.166 0.000 0.984 54 N CA -1.878 51.121 53.050 -0.086 0.000 0.935 54 N CB 1.621 40.087 38.487 -0.034 0.000 1.122 54 N HN -0.113 nan 8.380 nan 0.000 0.510 55 P HA 0.030 nan 4.420 nan 0.000 0.245 55 P C -0.395 176.631 177.300 -0.457 0.000 1.212 55 P CA 0.319 63.159 63.100 -0.432 0.000 0.774 55 P CB 0.084 31.485 31.700 -0.498 0.000 0.999 56 Y N 0.766 121.073 120.300 0.011 0.000 2.334 56 Y HA 0.491 5.043 4.550 0.002 0.000 0.325 56 Y C 0.959 176.873 175.900 0.022 0.000 1.308 56 Y CA -0.446 57.678 58.100 0.040 0.000 1.389 56 Y CB 0.486 39.000 38.460 0.091 0.000 1.328 56 Y HN -0.128 nan 8.280 nan 0.000 0.532 57 N N -1.231 117.592 118.700 0.205 0.000 2.710 57 N HA 0.365 5.107 4.740 0.002 0.000 0.257 57 N C -1.995 173.569 175.510 0.089 0.000 1.140 57 N CA -0.425 52.694 53.050 0.113 0.000 0.953 57 N CB 1.711 40.224 38.487 0.044 0.000 1.664 57 N HN 0.570 nan 8.380 nan 0.000 0.497 58 T N 2.784 117.365 114.554 0.045 0.000 2.881 58 T HA 0.545 4.896 4.350 0.002 0.000 0.290 58 T C -2.689 171.938 174.700 -0.121 0.000 1.000 58 T CA -0.883 61.181 62.100 -0.060 0.000 0.978 58 T CB 1.919 70.646 68.868 -0.236 0.000 0.997 58 T HN 0.306 nan 8.240 nan 0.000 0.443 59 P HA 0.259 nan 4.420 nan 0.000 0.271 59 P C -1.129 175.981 177.300 -0.317 0.000 1.233 59 P CA -0.361 62.492 63.100 -0.411 0.000 0.795 59 P CB 0.538 31.814 31.700 -0.707 0.000 0.936 60 V N 2.148 121.850 119.914 -0.354 0.000 2.823 60 V HA 0.639 4.760 4.120 0.002 0.000 0.296 60 V C -1.362 174.751 176.094 0.031 0.000 1.250 60 V CA -0.449 61.790 62.300 -0.103 0.000 0.939 60 V CB 0.490 32.258 31.823 -0.091 0.000 1.062 60 V HN 0.561 nan 8.190 nan 0.000 0.433 61 F N 4.549 124.437 119.950 -0.104 0.000 2.894 61 F HA 1.053 5.582 4.527 0.002 0.000 0.332 61 F C -0.333 175.491 175.800 0.040 0.000 1.192 61 F CA -0.660 57.330 58.000 -0.017 0.000 0.980 61 F CB 1.518 40.599 39.000 0.134 0.000 1.448 61 F HN 0.742 nan 8.300 nan 0.000 0.514 62 A N 1.085 123.921 122.820 0.027 0.000 2.401 62 A HA 0.874 5.195 4.320 0.002 0.000 0.310 62 A C -1.074 176.667 177.584 0.262 0.000 1.075 62 A CA -0.761 51.297 52.037 0.034 0.000 0.746 62 A CB 1.464 20.496 19.000 0.054 0.000 1.277 62 A HN 1.139 nan 8.150 nan 0.000 0.425 63 I N -1.921 118.788 120.570 0.232 0.000 2.994 63 I HA 0.664 4.836 4.170 0.002 0.000 0.306 63 I C -0.927 175.176 176.117 -0.023 0.000 1.195 63 I CA -1.027 60.372 61.300 0.165 0.000 1.001 63 I CB 2.352 40.393 38.000 0.068 0.000 1.244 63 I HN 0.476 nan 8.210 nan 0.000 0.437 64 K N 3.006 123.261 120.400 -0.241 0.000 2.164 64 K HA 0.521 4.842 4.320 0.002 0.000 0.258 64 K C -0.660 175.806 176.600 -0.223 0.000 0.951 64 K CA -0.851 55.221 56.287 -0.359 0.000 0.844 64 K CB 2.343 34.515 32.500 -0.547 0.000 1.099 64 K HN 0.498 nan 8.250 nan 0.000 0.435 65 K N 1.147 121.421 120.400 -0.210 0.000 2.440 65 K HA 0.128 4.449 4.320 0.002 0.000 0.252 65 K C 1.186 177.642 176.600 -0.240 0.000 1.044 65 K CA -0.579 55.564 56.287 -0.239 0.000 0.962 65 K CB 0.382 32.721 32.500 -0.268 0.000 1.269 65 K HN 0.266 nan 8.250 nan 0.000 0.505 66 K N 1.075 121.299 120.400 -0.292 0.000 2.071 66 K HA -0.205 4.116 4.320 0.002 0.000 0.217 66 K C 0.340 176.840 176.600 -0.166 0.000 1.054 66 K CA 1.724 57.857 56.287 -0.256 0.000 0.937 66 K CB -0.261 32.054 32.500 -0.308 0.000 0.719 66 K HN 0.648 nan 8.250 nan 0.000 0.454 67 D N -0.501 119.800 120.400 -0.165 0.000 2.613 67 D HA 0.239 4.880 4.640 0.002 0.000 0.230 67 D C -1.384 174.956 176.300 0.067 0.000 1.365 67 D CA -0.155 53.823 54.000 -0.036 0.000 0.976 67 D CB 1.102 41.928 40.800 0.044 0.000 1.415 67 D HN -0.037 nan 8.370 nan 0.000 0.589 68 S N 1.532 117.288 115.700 0.093 0.000 2.587 68 S HA 0.293 4.765 4.470 0.002 0.000 0.269 68 S C 0.702 175.344 174.600 0.070 0.000 1.154 68 S CA -0.657 57.689 58.200 0.243 0.000 0.824 68 S CB 1.515 64.858 63.200 0.238 0.000 1.118 68 S HN 0.353 nan 8.310 nan 0.000 0.462 69 T N 0.403 115.011 114.554 0.090 0.000 3.055 69 T HA 0.037 4.388 4.350 0.002 0.000 0.265 69 T C 0.559 175.221 174.700 -0.063 0.000 1.111 69 T CA 0.886 62.990 62.100 0.006 0.000 1.118 69 T CB -0.257 68.641 68.868 0.049 0.000 0.909 69 T HN 0.536 nan 8.240 nan 0.000 0.501 70 K N 0.429 120.817 120.400 -0.020 0.000 2.182 70 K HA 0.307 4.628 4.320 0.002 0.000 0.262 70 K C -1.438 175.103 176.600 -0.098 0.000 0.957 70 K CA -0.883 55.403 56.287 -0.002 0.000 0.842 70 K CB 0.883 33.478 32.500 0.158 0.000 1.099 70 K HN 0.117 nan 8.250 nan 0.000 0.438 71 W N 3.555 124.870 121.300 0.025 0.000 2.266 71 W HA 0.249 4.911 4.660 0.002 0.000 0.317 71 W C 0.493 176.995 176.519 -0.028 0.000 1.310 71 W CA -0.374 56.967 57.345 -0.007 0.000 1.207 71 W CB 0.769 30.223 29.460 -0.010 0.000 1.199 71 W HN 0.417 nan 8.180 nan 0.000 0.544 72 R N 3.831 124.434 120.500 0.172 0.000 2.437 72 R HA 0.249 4.590 4.340 0.002 0.000 0.310 72 R C -0.324 175.994 176.300 0.030 0.000 0.955 72 R CA -0.934 55.203 56.100 0.061 0.000 0.851 72 R CB 0.900 31.188 30.300 -0.019 0.000 1.161 72 R HN 0.458 nan 8.270 nan 0.000 0.446 73 K N 4.407 124.814 120.400 0.013 0.000 2.379 73 K HA 0.080 4.401 4.320 0.002 0.000 0.284 73 K C -1.105 175.439 176.600 -0.093 0.000 1.044 73 K CA -0.328 55.930 56.287 -0.049 0.000 0.974 73 K CB 0.557 33.037 32.500 -0.034 0.000 0.962 73 K HN 0.296 nan 8.250 nan 0.000 0.474 74 L N 6.042 127.120 121.223 -0.241 0.000 2.343 74 L HA 0.352 4.693 4.340 0.002 0.000 0.278 74 L C -1.421 175.332 176.870 -0.195 0.000 0.996 74 L CA -0.609 54.077 54.840 -0.257 0.000 0.831 74 L CB 1.682 43.425 42.059 -0.526 0.000 1.232 74 L HN 0.380 nan 8.230 nan 0.000 0.413 75 V N 4.032 123.922 119.914 -0.041 0.000 2.439 75 V HA 0.285 4.406 4.120 0.002 0.000 0.282 75 V C -0.332 175.778 176.094 0.027 0.000 1.039 75 V CA -0.578 61.639 62.300 -0.138 0.000 0.913 75 V CB 1.583 33.184 31.823 -0.369 0.000 0.983 75 V HN 0.790 nan 8.190 nan 0.000 0.460 76 D N 3.281 123.714 120.400 0.056 0.000 2.494 76 D HA 0.230 4.872 4.640 0.002 0.000 0.217 76 D C 0.398 176.737 176.300 0.065 0.000 1.153 76 D CA -0.009 54.132 54.000 0.235 0.000 0.954 76 D CB -0.013 41.044 40.800 0.428 0.000 1.034 76 D HN 0.431 nan 8.370 nan 0.000 0.518 77 F N 1.629 121.698 119.950 0.198 0.000 2.773 77 F HA 0.194 4.722 4.527 0.002 0.000 0.304 77 F C 2.184 178.089 175.800 0.175 0.000 1.129 77 F CA -0.298 57.809 58.000 0.178 0.000 1.378 77 F CB 0.121 39.249 39.000 0.214 0.000 1.095 77 F HN 0.254 nan 8.300 nan 0.000 0.565 78 R N 0.400 121.072 120.500 0.286 0.000 2.159 78 R HA -0.302 4.039 4.340 0.002 0.000 0.252 78 R C 1.998 178.398 176.300 0.166 0.000 1.144 78 R CA 2.240 58.445 56.100 0.176 0.000 0.961 78 R CB -0.422 29.915 30.300 0.062 0.000 0.877 78 R HN 0.234 nan 8.270 nan 0.000 0.444 79 E N 0.415 120.717 120.200 0.169 0.000 2.107 79 E HA -0.135 4.216 4.350 0.002 0.000 0.191 79 E C 1.699 178.406 176.600 0.177 0.000 0.982 79 E CA 0.662 57.151 56.400 0.147 0.000 0.809 79 E CB -0.057 29.723 29.700 0.133 0.000 0.756 79 E HN 0.158 nan 8.360 nan 0.000 0.459 80 L N 0.511 121.892 121.223 0.264 0.000 2.240 80 L HA 0.008 4.349 4.340 0.002 0.000 0.211 80 L C 1.407 178.488 176.870 0.351 0.000 1.106 80 L CA 1.350 56.367 54.840 0.296 0.000 0.793 80 L CB -0.444 41.866 42.059 0.417 0.000 0.927 80 L HN 0.069 nan 8.230 nan 0.000 0.446 81 N N 1.042 119.948 118.700 0.344 0.000 2.106 81 N HA -0.185 4.556 4.740 0.002 0.000 0.188 81 N C 1.415 177.021 175.510 0.161 0.000 1.029 81 N CA 1.768 54.975 53.050 0.262 0.000 0.848 81 N CB -0.280 38.321 38.487 0.191 0.000 1.007 81 N HN 0.583 nan 8.380 nan 0.000 0.423 82 K N 0.466 120.945 120.400 0.131 0.000 2.505 82 K HA 0.132 4.453 4.320 0.002 0.000 0.192 82 K C 0.954 177.601 176.600 0.078 0.000 1.025 82 K CA 0.489 56.828 56.287 0.087 0.000 1.086 82 K CB 0.292 32.832 32.500 0.067 0.000 0.840 82 K HN 0.050 nan 8.250 nan 0.000 0.514 83 R N 0.228 120.789 120.500 0.102 0.000 2.476 83 R HA 0.121 4.462 4.340 0.002 0.000 0.276 83 R C -0.301 176.048 176.300 0.082 0.000 0.941 83 R CA -0.045 56.093 56.100 0.064 0.000 1.088 83 R CB 1.148 31.470 30.300 0.036 0.000 1.216 83 R HN -0.005 nan 8.270 nan 0.000 0.533 84 T N 2.894 117.542 114.554 0.157 0.000 2.743 84 T HA 0.044 4.396 4.350 0.002 0.000 0.293 84 T C -0.218 174.499 174.700 0.028 0.000 0.945 84 T CA -0.369 61.854 62.100 0.204 0.000 1.030 84 T CB 1.206 70.331 68.868 0.428 0.000 0.912 84 T HN 0.218 nan 8.240 nan 0.000 0.483 85 Q N 3.700 123.449 119.800 -0.084 0.000 2.308 85 Q HA -0.048 4.294 4.340 0.002 0.000 0.313 85 Q C -0.685 175.074 176.000 -0.401 0.000 1.075 85 Q CA -0.128 55.530 55.803 -0.242 0.000 0.995 85 Q CB 0.361 28.910 28.738 -0.315 0.000 1.107 85 Q HN 0.444 nan 8.270 nan 0.000 0.380 86 D N 2.714 122.838 120.400 -0.461 0.000 2.419 86 D HA -0.013 4.628 4.640 0.002 0.000 0.236 86 D C -0.651 174.977 176.300 -1.120 0.000 1.165 86 D CA 0.415 53.954 54.000 -0.768 0.000 0.882 86 D CB 0.278 40.374 40.800 -1.174 0.000 1.201 86 D HN 0.456 nan 8.370 nan 0.000 0.443 87 F N 2.052 121.293 119.950 -1.181 0.000 2.406 87 F HA 0.201 4.729 4.527 0.002 0.000 0.358 87 F C -0.162 175.118 175.800 -0.866 0.000 1.161 87 F CA -0.497 56.985 58.000 -0.864 0.000 1.185 87 F CB 0.226 38.920 39.000 -0.509 0.000 1.421 87 F HN 0.083 nan 8.300 nan 0.000 0.576 88 W N 3.196 124.496 121.300 -0.001 0.000 2.740 88 W HA 0.481 5.142 4.660 0.002 0.000 0.316 88 W C -0.682 175.821 176.519 -0.026 0.000 1.020 88 W CA -1.030 56.319 57.345 0.007 0.000 1.278 88 W CB 1.047 30.511 29.460 0.006 0.000 1.224 88 W HN 0.338 nan 8.180 nan 0.000 0.393 93 G N 0.024 108.932 108.800 0.179 0.000 2.660 93 G HA2 0.784 4.745 3.960 0.002 0.000 0.294 93 G HA3 0.784 4.745 3.960 0.002 0.000 0.294 93 G C -1.339 173.666 174.900 0.175 0.000 1.369 93 G CA -0.731 44.467 45.100 0.162 0.000 0.912 93 G HN 0.453 nan 8.290 nan 0.000 0.479 94 I N 1.560 122.231 120.570 0.169 0.000 2.499 94 I HA 0.365 4.537 4.170 0.002 0.000 0.296 94 I C -1.617 174.652 176.117 0.253 0.000 0.992 94 I CA -1.581 59.842 61.300 0.205 0.000 1.297 94 I CB 1.738 39.875 38.000 0.228 0.000 1.410 94 I HN 0.243 nan 8.210 nan 0.000 0.507 95 P HA 0.261 nan 4.420 nan 0.000 0.298 95 P C -1.235 176.141 177.300 0.126 0.000 1.314 95 P CA -0.316 62.879 63.100 0.158 0.000 0.854 95 P CB 1.176 32.930 31.700 0.090 0.000 1.019 96 H N 4.490 123.509 119.070 -0.085 0.000 2.527 96 H HA 0.253 4.810 4.556 0.002 0.000 0.321 96 H C -1.966 173.199 175.328 -0.272 0.000 1.087 96 H CA -1.640 54.164 56.048 -0.406 0.000 1.337 96 H CB 1.348 30.873 29.762 -0.394 0.000 1.440 96 H HN 0.262 nan 8.280 nan 0.000 0.490 97 P HA 0.166 nan 4.420 nan 0.000 0.274 97 P C 0.327 177.252 177.300 -0.626 0.000 1.504 97 P CA -0.333 62.429 63.100 -0.563 0.000 1.011 97 P CB 0.734 32.211 31.700 -0.371 0.000 1.366 98 A N 3.565 126.192 122.820 -0.322 0.000 2.186 98 A HA -0.065 4.256 4.320 0.002 0.000 0.219 98 A C 2.082 179.580 177.584 -0.144 0.000 1.159 98 A CA 1.716 53.662 52.037 -0.151 0.000 0.680 98 A CB -0.992 17.989 19.000 -0.031 0.000 0.787 98 A HN 0.557 nan 8.150 nan 0.000 0.467 99 G N -0.779 107.924 108.800 -0.163 0.000 2.551 99 G HA2 0.056 4.017 3.960 0.002 0.000 0.216 99 G HA3 0.056 4.017 3.960 0.002 0.000 0.216 99 G C 1.298 176.126 174.900 -0.120 0.000 1.137 99 G CA 0.734 45.766 45.100 -0.114 0.000 0.798 99 G HN 0.430 nan 8.290 nan 0.000 0.536 100 L N 1.906 123.029 121.223 -0.166 0.000 2.013 100 L HA -0.140 4.202 4.340 0.002 0.000 0.212 100 L C 2.939 179.735 176.870 -0.124 0.000 1.073 100 L CA 2.640 57.403 54.840 -0.128 0.000 0.753 100 L CB -0.522 41.443 42.059 -0.156 0.000 0.890 100 L HN 0.467 nan 8.230 nan 0.000 0.432 101 K N -1.187 119.135 120.400 -0.130 0.000 2.147 101 K HA -0.221 4.100 4.320 0.002 0.000 0.205 101 K C 2.046 178.554 176.600 -0.153 0.000 1.049 101 K CA 1.750 57.953 56.287 -0.140 0.000 0.936 101 K CB -0.400 32.034 32.500 -0.110 0.000 0.722 101 K HN 0.129 nan 8.250 nan 0.000 0.446 102 K N 0.900 121.231 120.400 -0.114 0.000 2.486 102 K HA 0.067 4.388 4.320 0.002 0.000 0.194 102 K C -0.029 176.511 176.600 -0.100 0.000 1.033 102 K CA 0.365 56.595 56.287 -0.095 0.000 1.004 102 K CB 0.268 32.727 32.500 -0.067 0.000 0.798 102 K HN 0.018 nan 8.250 nan 0.000 0.495 103 K N 0.809 121.142 120.400 -0.112 0.000 2.219 103 K HA 0.048 4.369 4.320 0.002 0.000 0.258 103 K C 0.818 177.345 176.600 -0.121 0.000 1.008 103 K CA 0.069 56.300 56.287 -0.093 0.000 0.928 103 K CB 0.634 33.094 32.500 -0.067 0.000 0.983 103 K HN -0.166 nan 8.250 nan 0.000 0.484 104 K N 0.350 120.699 120.400 -0.085 0.000 2.228 104 K HA 0.051 4.372 4.320 0.002 0.000 0.202 104 K C 0.244 176.812 176.600 -0.054 0.000 1.051 104 K CA 0.584 56.825 56.287 -0.077 0.000 0.960 104 K CB 0.269 32.736 32.500 -0.056 0.000 0.743 104 K HN 0.320 nan 8.250 nan 0.000 0.458 105 S N 0.185 115.811 115.700 -0.124 0.000 2.572 105 S HA 0.426 4.897 4.470 0.002 0.000 0.274 105 S C -1.170 173.314 174.600 -0.193 0.000 1.150 105 S CA -0.764 57.283 58.200 -0.255 0.000 0.944 105 S CB 2.427 65.317 63.200 -0.517 0.000 1.071 105 S HN -0.149 nan 8.310 nan 0.000 0.479 106 V N 2.891 122.680 119.914 -0.209 0.000 2.531 106 V HA 0.611 4.732 4.120 0.002 0.000 0.301 106 V C -0.310 175.761 176.094 -0.038 0.000 1.034 106 V CA -0.512 61.767 62.300 -0.035 0.000 0.865 106 V CB 2.139 33.947 31.823 -0.026 0.000 0.995 106 V HN 0.881 nan 8.190 nan 0.000 0.424 107 T N 3.914 118.518 114.554 0.084 0.000 2.855 107 T HA 0.641 4.992 4.350 0.002 0.000 0.281 107 T C -0.438 174.236 174.700 -0.042 0.000 1.007 107 T CA -0.456 61.663 62.100 0.032 0.000 1.009 107 T CB 1.862 70.810 68.868 0.134 0.000 0.983 107 T HN 0.365 nan 8.240 nan 0.000 0.455 108 V N 4.088 123.941 119.914 -0.101 0.000 2.398 108 V HA 0.543 4.664 4.120 0.002 0.000 0.286 108 V C -0.774 175.212 176.094 -0.179 0.000 1.026 108 V CA -0.827 61.325 62.300 -0.245 0.000 0.868 108 V CB 1.211 32.872 31.823 -0.270 0.000 0.982 108 V HN 0.587 nan 8.190 nan 0.000 0.443 109 L N 3.386 124.477 121.223 -0.220 0.000 2.365 109 L HA 0.512 4.853 4.340 0.002 0.000 0.273 109 L C -0.273 176.476 176.870 -0.201 0.000 1.000 109 L CA -0.256 54.476 54.840 -0.181 0.000 0.819 109 L CB 1.745 43.714 42.059 -0.150 0.000 1.284 109 L HN 0.651 nan 8.230 nan 0.000 0.418 110 D N 1.123 121.401 120.400 -0.202 0.000 2.422 110 D HA 0.230 4.871 4.640 0.002 0.000 0.227 110 D C 0.817 176.972 176.300 -0.242 0.000 1.190 110 D CA -0.073 53.792 54.000 -0.224 0.000 0.905 110 D CB 0.932 41.595 40.800 -0.228 0.000 1.034 110 D HN 0.324 nan 8.370 nan 0.000 0.507 111 V N 1.874 121.611 119.914 -0.295 0.000 3.650 111 V HA 0.307 4.429 4.120 0.002 0.000 0.271 111 V C 2.017 177.725 176.094 -0.643 0.000 1.281 111 V CA 0.773 62.861 62.300 -0.355 0.000 1.120 111 V CB -0.033 31.624 31.823 -0.277 0.000 0.856 111 V HN 0.471 nan 8.190 nan 0.000 0.443 112 G N 1.155 109.530 108.800 -0.708 0.000 2.596 112 G HA2 -0.453 3.509 3.960 0.002 0.000 0.223 112 G HA3 -0.453 3.509 3.960 0.002 0.000 0.223 112 G C 1.124 175.433 174.900 -0.984 0.000 1.120 112 G CA 1.617 46.122 45.100 -0.992 0.000 0.752 112 G HN 0.624 nan 8.290 nan 0.000 0.596 113 D N 0.646 120.653 120.400 -0.655 0.000 2.172 113 D HA -0.051 4.591 4.640 0.002 0.000 0.196 113 D C 2.639 178.621 176.300 -0.529 0.000 0.999 113 D CA 1.557 55.231 54.000 -0.544 0.000 0.856 113 D CB -0.381 40.265 40.800 -0.257 0.000 0.934 113 D HN 0.315 nan 8.370 nan 0.000 0.453 114 A N -0.941 121.549 122.820 -0.550 0.000 2.070 114 A HA -0.146 4.175 4.320 0.002 0.000 0.220 114 A C 1.957 179.146 177.584 -0.659 0.000 1.159 114 A CA 0.907 52.650 52.037 -0.489 0.000 0.656 114 A CB -1.077 17.658 19.000 -0.442 0.000 0.800 114 A HN 0.541 nan 8.150 nan 0.000 0.453 115 Y N -1.652 118.176 120.300 -0.787 0.000 2.352 115 Y HA -0.174 4.377 4.550 0.002 0.000 0.292 115 Y C 1.877 177.631 175.900 -0.242 0.000 1.136 115 Y CA 0.482 58.181 58.100 -0.668 0.000 1.227 115 Y CB -0.373 37.775 38.460 -0.521 0.000 0.991 115 Y HN 0.375 nan 8.280 nan 0.000 0.545 116 F N -0.065 119.889 119.950 0.007 0.000 2.494 116 F HA -0.191 4.337 4.527 0.002 0.000 0.298 116 F C 2.329 178.162 175.800 0.055 0.000 1.106 116 F CA 0.502 58.535 58.000 0.055 0.000 1.452 116 F CB -0.146 38.879 39.000 0.041 0.000 1.085 116 F HN 0.092 nan 8.300 nan 0.000 0.569 117 S N -0.925 114.893 115.700 0.197 0.000 2.562 117 S HA 0.074 4.545 4.470 0.002 0.000 0.221 117 S C 0.365 175.085 174.600 0.201 0.000 0.975 117 S CA -0.127 58.183 58.200 0.184 0.000 0.918 117 S CB -0.536 62.772 63.200 0.180 0.000 0.772 117 S HN -0.036 nan 8.310 nan 0.000 0.531 118 V N 4.514 124.554 119.914 0.210 0.000 2.417 118 V HA 0.456 4.577 4.120 0.002 0.000 0.291 118 V C -2.337 173.865 176.094 0.181 0.000 1.024 118 V CA -2.372 60.053 62.300 0.208 0.000 0.861 118 V CB 1.464 33.437 31.823 0.250 0.000 0.985 118 V HN 0.211 nan 8.190 nan 0.000 0.436 119 P HA 0.148 nan 4.420 nan 0.000 0.271 119 P C -0.762 176.624 177.300 0.144 0.000 1.216 119 P CA -0.289 62.893 63.100 0.137 0.000 0.776 119 P CB 1.347 33.113 31.700 0.110 0.000 0.881 120 L N 2.722 124.034 121.223 0.149 0.000 2.307 120 L HA 0.344 4.685 4.340 0.002 0.000 0.282 120 L C 0.137 177.096 176.870 0.148 0.000 1.051 120 L CA -0.525 54.411 54.840 0.159 0.000 0.804 120 L CB 0.434 42.596 42.059 0.170 0.000 1.197 120 L HN 0.265 nan 8.230 nan 0.000 0.431 121 D N 2.573 123.066 120.400 0.155 0.000 2.662 121 D HA -0.103 4.539 4.640 0.002 0.000 0.237 121 D C 0.961 177.351 176.300 0.151 0.000 1.154 121 D CA 0.604 54.692 54.000 0.147 0.000 0.861 121 D CB 0.850 41.743 40.800 0.154 0.000 1.146 121 D HN 0.668 nan 8.370 nan 0.000 0.518 122 E N 2.510 122.770 120.200 0.101 0.000 2.086 122 E HA -0.235 4.116 4.350 0.002 0.000 0.205 122 E C 1.249 177.880 176.600 0.052 0.000 1.027 122 E CA 1.920 58.361 56.400 0.068 0.000 0.830 122 E CB -0.015 29.715 29.700 0.049 0.000 0.751 122 E HN 0.601 nan 8.360 nan 0.000 0.456 123 D N -0.930 119.512 120.400 0.069 0.000 2.350 123 D HA -0.110 4.531 4.640 0.002 0.000 0.216 123 D C 1.225 177.541 176.300 0.027 0.000 0.968 123 D CA 0.530 54.552 54.000 0.038 0.000 0.894 123 D CB -0.085 40.758 40.800 0.073 0.000 0.909 123 D HN 0.174 nan 8.370 nan 0.000 0.520 124 F N 1.206 121.135 119.950 -0.034 0.000 2.749 124 F HA 0.175 4.703 4.527 0.002 0.000 0.300 124 F C 1.984 177.723 175.800 -0.102 0.000 1.103 124 F CA -0.146 57.850 58.000 -0.008 0.000 1.342 124 F CB 0.227 39.268 39.000 0.068 0.000 1.098 124 F HN -0.283 nan 8.300 nan 0.000 0.586 125 R N 1.057 121.517 120.500 -0.068 0.000 2.073 125 R HA -0.184 4.157 4.340 0.002 0.000 0.234 125 R C 2.323 178.501 176.300 -0.203 0.000 1.134 125 R CA 1.981 58.035 56.100 -0.077 0.000 0.952 125 R CB -0.470 29.833 30.300 0.005 0.000 0.850 125 R HN 0.349 nan 8.270 nan 0.000 0.433 126 K N 0.254 120.455 120.400 -0.330 0.000 2.127 126 K HA -0.224 4.097 4.320 0.002 0.000 0.208 126 K C 1.466 177.865 176.600 -0.336 0.000 1.047 126 K CA 1.923 58.020 56.287 -0.318 0.000 0.927 126 K CB -0.646 31.628 32.500 -0.377 0.000 0.716 126 K HN 0.352 nan 8.250 nan 0.000 0.450 127 Y N 2.358 122.370 120.300 -0.480 0.000 2.680 127 Y HA -0.062 4.489 4.550 0.002 0.000 0.303 127 Y C 1.763 177.483 175.900 -0.301 0.000 1.166 127 Y CA 0.773 58.502 58.100 -0.617 0.000 1.344 127 Y CB -0.114 37.742 38.460 -1.005 0.000 1.002 127 Y HN 0.331 nan 8.280 nan 0.000 0.537 128 T N -2.787 111.750 114.554 -0.029 0.000 3.134 128 T HA 0.499 4.850 4.350 0.002 0.000 0.260 128 T C 0.748 175.681 174.700 0.389 0.000 1.027 128 T CA -0.164 62.076 62.100 0.232 0.000 0.913 128 T CB -0.217 68.785 68.868 0.224 0.000 1.046 128 T HN 0.199 nan 8.240 nan 0.000 0.553 129 A N 1.891 124.863 122.820 0.253 0.000 2.520 129 A HA 0.576 4.897 4.320 0.002 0.000 0.235 129 A C -0.072 177.693 177.584 0.302 0.000 1.065 129 A CA -0.368 51.805 52.037 0.225 0.000 0.764 129 A CB -0.387 18.682 19.000 0.115 0.000 1.002 129 A HN 0.834 nan 8.150 nan 0.000 0.502 130 F N -0.755 119.225 119.950 0.050 0.000 2.686 130 F HA 0.779 5.307 4.527 0.002 0.000 0.311 130 F C -0.384 175.407 175.800 -0.016 0.000 1.128 130 F CA -0.260 57.738 58.000 -0.002 0.000 0.946 130 F CB 1.572 40.572 39.000 0.001 0.000 1.336 130 F HN 0.706 nan 8.300 nan 0.000 0.457 131 T N 0.296 114.854 114.554 0.008 0.000 2.916 131 T HA 0.689 5.040 4.350 0.002 0.000 0.298 131 T C -1.046 173.648 174.700 -0.011 0.000 1.031 131 T CA -0.620 61.405 62.100 -0.125 0.000 0.993 131 T CB 1.276 70.069 68.868 -0.125 0.000 1.045 131 T HN 0.787 nan 8.240 nan 0.000 0.454 132 I N 5.685 126.233 120.570 -0.036 0.000 2.325 132 I HA 0.349 4.520 4.170 0.002 0.000 0.291 132 I C -1.861 174.226 176.117 -0.051 0.000 1.019 132 I CA -2.377 58.929 61.300 0.012 0.000 1.302 132 I CB 1.489 39.522 38.000 0.055 0.000 1.401 132 I HN 0.490 nan 8.210 nan 0.000 0.485 133 P HA 0.119 nan 4.420 nan 0.000 0.278 133 P C -0.753 176.512 177.300 -0.058 0.000 1.238 133 P CA -0.358 62.703 63.100 -0.064 0.000 0.794 133 P CB 1.349 33.009 31.700 -0.067 0.000 0.955 134 S N 2.499 118.164 115.700 -0.057 0.000 2.509 134 S HA 0.409 4.880 4.470 0.002 0.000 0.297 134 S C 0.387 174.959 174.600 -0.047 0.000 1.118 134 S CA -0.922 57.246 58.200 -0.053 0.000 1.074 134 S CB 0.434 63.602 63.200 -0.054 0.000 1.038 134 S HN 0.212 nan 8.310 nan 0.000 0.498 135 I N 3.490 124.033 120.570 -0.045 0.000 2.662 135 I HA 0.068 4.239 4.170 0.002 0.000 0.285 135 I C 1.298 177.394 176.117 -0.035 0.000 1.161 135 I CA 0.857 62.134 61.300 -0.039 0.000 1.415 135 I CB -1.046 36.931 38.000 -0.038 0.000 1.385 135 I HN 1.097 nan 8.210 nan 0.000 0.552 136 N N 5.459 124.140 118.700 -0.032 0.000 2.741 136 N HA -0.271 4.470 4.740 0.002 0.000 0.251 136 N C 0.228 175.720 175.510 -0.030 0.000 1.112 136 N CA 1.099 54.133 53.050 -0.028 0.000 0.750 136 N CB -1.041 37.431 38.487 -0.025 0.000 1.119 136 N HN 0.726 nan 8.380 nan 0.000 0.561 137 N N -0.751 117.928 118.700 -0.034 0.000 2.708 137 N HA -0.260 4.481 4.740 0.002 0.000 0.249 137 N C 0.976 176.464 175.510 -0.037 0.000 1.097 137 N CA 1.363 54.391 53.050 -0.037 0.000 0.710 137 N CB -1.245 37.222 38.487 -0.034 0.000 1.032 137 N HN 0.890 nan 8.380 nan 0.000 0.551 138 E N -0.079 120.099 120.200 -0.036 0.000 2.005 138 E HA -0.183 4.168 4.350 0.002 0.000 0.198 138 E C 0.766 177.342 176.600 -0.040 0.000 1.010 138 E CA 1.626 58.005 56.400 -0.035 0.000 0.825 138 E CB -0.026 29.654 29.700 -0.034 0.000 0.769 138 E HN 0.384 nan 8.360 nan 0.000 0.456 139 T N 1.178 115.704 114.554 -0.046 0.000 2.928 139 T HA 0.387 4.738 4.350 0.002 0.000 0.284 139 T C -2.504 172.160 174.700 -0.061 0.000 1.008 139 T CA -2.170 59.898 62.100 -0.053 0.000 1.057 139 T CB 1.681 70.515 68.868 -0.057 0.000 1.018 139 T HN 0.053 nan 8.240 nan 0.000 0.493 140 P HA 0.312 nan 4.420 nan 0.000 0.278 140 P C 0.351 177.593 177.300 -0.097 0.000 1.258 140 P CA -0.280 62.774 63.100 -0.076 0.000 0.811 140 P CB 0.210 31.864 31.700 -0.076 0.000 1.063 141 G N 1.487 110.224 108.800 -0.105 0.000 2.265 141 G HA2 0.142 4.104 3.960 0.002 0.000 0.240 141 G HA3 0.142 4.104 3.960 0.002 0.000 0.240 141 G C 0.291 175.076 174.900 -0.192 0.000 1.270 141 G CA -0.411 44.609 45.100 -0.133 0.000 0.901 141 G HN 0.398 nan 8.290 nan 0.000 0.507 142 I N 2.316 122.755 120.570 -0.219 0.000 2.352 142 I HA 0.271 4.442 4.170 0.002 0.000 0.290 142 I C 0.775 176.569 176.117 -0.538 0.000 1.036 142 I CA -0.170 60.917 61.300 -0.354 0.000 1.336 142 I CB 0.790 38.625 38.000 -0.275 0.000 1.407 142 I HN 0.319 nan 8.210 nan 0.000 0.497 143 R N 5.565 125.663 120.500 -0.670 0.000 2.445 143 R HA 0.631 4.972 4.340 0.002 0.000 0.308 143 R C -1.440 174.299 176.300 -0.936 0.000 0.961 143 R CA -0.540 55.141 56.100 -0.699 0.000 0.862 143 R CB 1.792 31.851 30.300 -0.402 0.000 1.144 143 R HN 0.461 nan 8.270 nan 0.000 0.447 144 Y N 0.403 120.275 120.300 -0.713 0.000 2.634 144 Y HA 0.345 4.897 4.550 0.002 0.000 0.340 144 Y C -0.237 175.418 175.900 -0.409 0.000 1.058 144 Y CA -0.935 56.792 58.100 -0.622 0.000 1.081 144 Y CB 2.209 40.185 38.460 -0.807 0.000 1.295 144 Y HN 0.454 nan 8.280 nan 0.000 0.487 145 Q N -0.174 119.658 119.800 0.054 0.000 2.377 145 Q HA 0.490 4.831 4.340 0.002 0.000 0.279 145 Q C -2.184 173.922 176.000 0.176 0.000 1.049 145 Q CA -1.051 54.859 55.803 0.180 0.000 0.825 145 Q CB 1.985 30.771 28.738 0.079 0.000 1.401 145 Q HN 0.641 nan 8.270 nan 0.000 0.404 146 Y N 1.257 121.663 120.300 0.178 0.000 2.301 146 Y HA 0.248 4.799 4.550 0.002 0.000 0.328 146 Y C 0.852 176.790 175.900 0.063 0.000 1.242 146 Y CA 0.055 58.226 58.100 0.119 0.000 1.323 146 Y CB 0.980 39.514 38.460 0.123 0.000 1.266 146 Y HN 0.731 nan 8.280 nan 0.000 0.527 147 N N 0.641 119.454 118.700 0.189 0.000 2.170 147 N HA 0.131 4.872 4.740 0.002 0.000 0.222 147 N C -0.770 174.838 175.510 0.164 0.000 1.218 147 N CA 0.336 53.464 53.050 0.129 0.000 0.889 147 N CB 1.148 39.672 38.487 0.063 0.000 1.083 147 N HN 0.380 nan 8.380 nan 0.000 0.520 148 V N -2.678 117.386 119.914 0.250 0.000 3.165 148 V HA 0.499 4.621 4.120 0.002 0.000 0.309 148 V C -0.505 175.757 176.094 0.279 0.000 1.267 148 V CA -1.044 61.412 62.300 0.260 0.000 1.067 148 V CB 1.790 33.769 31.823 0.261 0.000 1.082 148 V HN -0.148 nan 8.190 nan 0.000 0.451 149 L N 3.647 125.028 121.223 0.262 0.000 2.597 149 L HA 0.290 4.631 4.340 0.002 0.000 0.271 149 L C -2.079 174.935 176.870 0.239 0.000 1.157 149 L CA -0.936 54.027 54.840 0.205 0.000 0.928 149 L CB 0.395 42.518 42.059 0.106 0.000 1.216 149 L HN 0.584 nan 8.230 nan 0.000 0.481 150 P HA 0.172 nan 4.420 nan 0.000 0.284 150 P C -0.624 176.676 177.300 -0.001 0.000 1.253 150 P CA -0.578 62.388 63.100 -0.224 0.000 0.800 150 P CB 1.076 32.153 31.700 -1.039 0.000 0.961 151 Q N 0.820 120.702 119.800 0.137 0.000 2.722 151 Q HA 0.281 4.622 4.340 0.002 0.000 0.214 151 Q C 1.536 177.632 176.000 0.159 0.000 1.109 151 Q CA 0.874 56.749 55.803 0.120 0.000 1.066 151 Q CB -0.417 28.349 28.738 0.046 0.000 1.290 151 Q HN 0.788 nan 8.270 nan 0.000 0.620 152 G N -0.593 108.321 108.800 0.190 0.000 2.249 152 G HA2 -0.291 3.670 3.960 0.002 0.000 0.269 152 G HA3 -0.291 3.670 3.960 0.002 0.000 0.269 152 G C -0.496 174.553 174.900 0.249 0.000 0.979 152 G CA 0.794 46.066 45.100 0.286 0.000 0.644 152 G HN 0.580 nan 8.290 nan 0.000 0.546 153 W N 1.209 122.357 121.300 -0.253 0.000 2.449 153 W HA 0.631 5.292 4.660 0.002 0.000 0.331 153 W C 1.300 177.627 176.519 -0.321 0.000 1.119 153 W CA -0.948 56.118 57.345 -0.465 0.000 1.240 153 W CB 0.974 29.967 29.460 -0.778 0.000 1.251 153 W HN 0.022 nan 8.180 nan 0.000 0.576 154 K N 2.294 122.222 120.400 -0.785 0.000 2.243 154 K HA 0.058 4.379 4.320 0.002 0.000 0.201 154 K C 1.519 177.292 176.600 -1.378 0.000 1.051 154 K CA 1.366 57.150 56.287 -0.838 0.000 0.970 154 K CB -0.459 31.720 32.500 -0.535 0.000 0.755 154 K HN 0.676 nan 8.250 nan 0.000 0.465 155 G N 0.559 107.807 108.800 -2.587 0.000 2.625 155 G HA2 -0.128 3.833 3.960 0.002 0.000 0.214 155 G HA3 -0.128 3.833 3.960 0.002 0.000 0.214 155 G C 1.089 174.903 174.900 -1.809 0.000 1.132 155 G CA 0.428 43.819 45.100 -2.848 0.000 0.782 155 G HN 0.300 nan 8.290 nan 0.000 0.538 156 S N 1.523 116.500 115.700 -1.206 0.000 2.325 156 S HA -0.037 4.434 4.470 0.002 0.000 0.213 156 S C 0.191 174.224 174.600 -0.944 0.000 1.031 156 S CA 1.272 59.020 58.200 -0.754 0.000 0.984 156 S CB -0.737 62.085 63.200 -0.631 0.000 0.939 156 S HN 0.347 nan 8.310 nan 0.000 0.438 157 P HA -0.024 nan 4.420 nan 0.000 0.223 157 P C 0.976 178.025 177.300 -0.419 0.000 1.144 157 P CA 1.276 64.018 63.100 -0.596 0.000 0.783 157 P CB -0.077 31.438 31.700 -0.308 0.000 0.771 158 A N 0.098 122.539 122.820 -0.631 0.000 1.897 158 A HA -0.073 4.248 4.320 0.002 0.000 0.215 158 A C 2.256 179.587 177.584 -0.421 0.000 1.181 158 A CA 1.090 52.761 52.037 -0.610 0.000 0.620 158 A CB -1.282 16.996 19.000 -1.203 0.000 0.821 158 A HN 0.155 nan 8.150 nan 0.000 0.443 159 I N -2.480 117.832 120.570 -0.430 0.000 2.876 159 I HA -0.013 4.158 4.170 0.002 0.000 0.264 159 I C 1.402 177.492 176.117 -0.045 0.000 1.204 159 I CA 0.577 61.773 61.300 -0.173 0.000 1.485 159 I CB 0.074 38.011 38.000 -0.105 0.000 1.103 159 I HN 0.315 nan 8.210 nan 0.000 0.446 160 F N 1.316 121.123 119.950 -0.238 0.000 2.701 160 F HA 0.151 4.679 4.527 0.002 0.000 0.295 160 F C 1.862 177.616 175.800 -0.077 0.000 1.165 160 F CA 0.192 58.123 58.000 -0.116 0.000 1.399 160 F CB -0.357 38.590 39.000 -0.089 0.000 0.996 160 F HN 0.008 nan 8.300 nan 0.000 0.513 161 Q N -0.479 119.239 119.800 -0.136 0.000 2.062 161 Q HA -0.122 4.219 4.340 0.002 0.000 0.196 161 Q C 2.445 178.337 176.000 -0.179 0.000 0.967 161 Q CA 1.719 57.447 55.803 -0.125 0.000 0.832 161 Q CB 0.109 28.799 28.738 -0.081 0.000 0.899 161 Q HN 0.485 nan 8.270 nan 0.000 0.442 162 S N -0.229 115.368 115.700 -0.172 0.000 2.368 162 S HA -0.120 4.351 4.470 0.002 0.000 0.225 162 S C 2.087 176.532 174.600 -0.257 0.000 1.030 162 S CA 1.461 59.566 58.200 -0.158 0.000 0.999 162 S CB -0.436 62.703 63.200 -0.102 0.000 0.844 162 S HN 0.239 nan 8.310 nan 0.000 0.459 163 S N 1.710 117.153 115.700 -0.428 0.000 2.383 163 S HA 0.039 4.510 4.470 0.002 0.000 0.227 163 S C 1.798 175.981 174.600 -0.695 0.000 1.026 163 S CA 1.428 59.257 58.200 -0.618 0.000 0.981 163 S CB -0.457 62.130 63.200 -1.023 0.000 0.818 163 S HN 0.478 nan 8.310 nan 0.000 0.472 164 M N 1.951 121.131 119.600 -0.700 0.000 2.319 164 M HA 0.022 4.504 4.480 0.002 0.000 0.265 164 M C 1.798 177.950 176.300 -0.246 0.000 1.068 164 M CA 1.320 56.402 55.300 -0.363 0.000 1.118 164 M CB -1.092 31.444 32.600 -0.106 0.000 1.395 164 M HN 0.146 nan 8.290 nan 0.000 0.435 165 T N -0.049 114.371 114.554 -0.223 0.000 2.732 165 T HA -0.130 4.221 4.350 0.002 0.000 0.261 165 T C 1.770 176.345 174.700 -0.208 0.000 1.040 165 T CA 1.606 63.611 62.100 -0.158 0.000 1.145 165 T CB -0.240 68.563 68.868 -0.108 0.000 0.866 165 T HN 0.427 nan 8.240 nan 0.000 0.427 166 K N 0.766 121.020 120.400 -0.244 0.000 2.160 166 K HA -0.048 4.274 4.320 0.002 0.000 0.206 166 K C 2.087 178.320 176.600 -0.611 0.000 1.047 166 K CA 1.243 57.364 56.287 -0.278 0.000 0.930 166 K CB -0.291 32.094 32.500 -0.190 0.000 0.720 166 K HN 0.341 nan 8.250 nan 0.000 0.450 167 I N 0.551 120.673 120.570 -0.746 0.000 2.617 167 I HA -0.190 3.981 4.170 0.002 0.000 0.256 167 I C 1.648 177.310 176.117 -0.758 0.000 1.167 167 I CA 0.752 61.315 61.300 -1.227 0.000 1.469 167 I CB 0.074 37.647 38.000 -0.712 0.000 1.098 167 I HN 0.158 nan 8.210 nan 0.000 0.436 168 L N 0.002 120.997 121.223 -0.380 0.000 2.585 168 L HA 0.035 4.377 4.340 0.002 0.000 0.226 168 L C 2.258 179.098 176.870 -0.050 0.000 1.113 168 L CA 0.191 54.926 54.840 -0.175 0.000 0.876 168 L CB -0.253 41.738 42.059 -0.113 0.000 1.072 168 L HN 0.212 nan 8.230 nan 0.000 0.468 169 E N 1.724 121.872 120.200 -0.086 0.000 2.049 169 E HA -0.226 4.125 4.350 0.002 0.000 0.198 169 E C -0.570 176.068 176.600 0.064 0.000 1.007 169 E CA 1.936 58.333 56.400 -0.005 0.000 0.809 169 E CB -0.582 29.113 29.700 -0.009 0.000 0.749 169 E HN 0.278 nan 8.360 nan 0.000 0.450 170 P HA -0.191 nan 4.420 nan 0.000 0.215 170 P C 1.446 178.834 177.300 0.147 0.000 1.153 170 P CA 1.248 64.478 63.100 0.216 0.000 0.853 170 P CB -0.302 31.661 31.700 0.437 0.000 0.788 171 F N 1.472 121.376 119.950 -0.077 0.000 2.186 171 F HA -0.067 4.461 4.527 0.002 0.000 0.299 171 F C 2.181 177.915 175.800 -0.110 0.000 1.090 171 F CA 1.426 59.296 58.000 -0.217 0.000 1.307 171 F CB -0.314 38.424 39.000 -0.437 0.000 1.019 171 F HN -0.257 nan 8.300 nan 0.000 0.489 172 K N 0.452 120.874 120.400 0.037 0.000 2.001 172 K HA -0.153 4.168 4.320 0.002 0.000 0.208 172 K C 2.084 178.629 176.600 -0.092 0.000 1.048 172 K CA 1.623 57.897 56.287 -0.022 0.000 0.932 172 K CB -0.261 32.259 32.500 0.034 0.000 0.715 172 K HN 0.245 nan 8.250 nan 0.000 0.437 173 K N 1.009 121.381 120.400 -0.047 0.000 2.009 173 K HA -0.202 4.120 4.320 0.002 0.000 0.210 173 K C 2.388 178.940 176.600 -0.080 0.000 1.049 173 K CA 1.467 57.729 56.287 -0.042 0.000 0.929 173 K CB -0.088 32.411 32.500 -0.002 0.000 0.714 173 K HN 0.210 nan 8.250 nan 0.000 0.440 174 Q N 0.571 120.309 119.800 -0.104 0.000 2.046 174 Q HA -0.038 4.303 4.340 0.002 0.000 0.200 174 Q C 0.167 176.032 176.000 -0.225 0.000 0.975 174 Q CA 0.860 56.585 55.803 -0.129 0.000 0.836 174 Q CB 0.165 28.846 28.738 -0.096 0.000 0.896 174 Q HN 0.348 nan 8.270 nan 0.000 0.428 175 N N 1.652 120.099 118.700 -0.422 0.000 2.645 175 N HA 0.120 4.861 4.740 0.002 0.000 0.233 175 N C -2.167 173.129 175.510 -0.356 0.000 1.058 175 N CA -0.924 51.805 53.050 -0.536 0.000 0.942 175 N CB 1.347 39.121 38.487 -1.189 0.000 1.210 175 N HN 0.230 nan 8.380 nan 0.000 0.512 176 P HA 0.076 nan 4.420 nan 0.000 0.228 176 P C 0.232 177.490 177.300 -0.071 0.000 1.166 176 P CA 0.722 63.758 63.100 -0.107 0.000 0.812 176 P CB 0.632 32.286 31.700 -0.077 0.000 0.857 177 D N -0.779 119.576 120.400 -0.075 0.000 2.340 177 D HA 0.110 4.751 4.640 0.002 0.000 0.220 177 D C 0.819 177.113 176.300 -0.011 0.000 1.039 177 D CA 0.148 54.124 54.000 -0.039 0.000 0.866 177 D CB -0.308 40.470 40.800 -0.036 0.000 0.913 177 D HN 0.103 nan 8.370 nan 0.000 0.523 178 I N 0.020 120.592 120.570 0.003 0.000 3.079 178 I HA 0.074 4.246 4.170 0.002 0.000 0.295 178 I C 0.075 176.232 176.117 0.067 0.000 1.094 178 I CA -0.273 61.069 61.300 0.069 0.000 1.295 178 I CB 0.989 39.093 38.000 0.174 0.000 1.443 178 I HN -0.305 nan 8.210 nan 0.000 0.607 179 V N 4.785 124.746 119.914 0.078 0.000 2.656 179 V HA 0.467 4.588 4.120 0.002 0.000 0.307 179 V C -0.423 175.734 176.094 0.105 0.000 1.051 179 V CA -0.565 61.772 62.300 0.061 0.000 0.893 179 V CB 1.769 33.600 31.823 0.013 0.000 0.999 179 V HN 0.364 nan 8.190 nan 0.000 0.426 180 I N 4.978 125.618 120.570 0.117 0.000 2.448 180 I HA 0.371 4.542 4.170 0.002 0.000 0.281 180 I C -1.496 174.753 176.117 0.221 0.000 1.027 180 I CA -0.623 60.763 61.300 0.144 0.000 1.111 180 I CB 1.442 39.499 38.000 0.096 0.000 1.236 180 I HN 0.571 nan 8.210 nan 0.000 0.452 181 Y N 6.463 126.837 120.300 0.124 0.000 2.352 181 Y HA 0.384 4.935 4.550 0.002 0.000 0.339 181 Y C -0.323 175.740 175.900 0.272 0.000 0.992 181 Y CA -0.965 57.227 58.100 0.154 0.000 1.100 181 Y CB 1.489 40.011 38.460 0.102 0.000 1.192 181 Y HN 0.529 nan 8.280 nan 0.000 0.458 182 Q N 6.213 125.912 119.800 -0.168 0.000 2.340 182 Q HA 0.293 4.634 4.340 0.002 0.000 0.259 182 Q C -2.235 173.552 176.000 -0.354 0.000 0.964 182 Q CA -0.694 55.020 55.803 -0.148 0.000 0.900 182 Q CB 0.818 29.562 28.738 0.011 0.000 1.228 182 Q HN 0.752 nan 8.270 nan 0.000 0.449 183 Y N 6.805 126.944 120.300 -0.268 0.000 2.338 183 Y HA 0.285 4.836 4.550 0.002 0.000 0.333 183 Y C 0.173 176.135 175.900 0.104 0.000 0.968 183 Y CA -0.486 57.522 58.100 -0.153 0.000 1.123 183 Y CB 0.793 39.189 38.460 -0.105 0.000 1.165 183 Y HN 0.884 nan 8.280 nan 0.000 0.452 184 M N 1.473 120.856 119.600 -0.361 0.000 7.319 184 M HA -0.396 4.086 4.480 0.002 0.000 0.329 184 M C 0.261 176.646 176.300 0.141 0.000 0.480 184 M CA 2.031 57.233 55.300 -0.163 0.000 1.311 184 M CB -1.296 31.227 32.600 -0.127 0.000 0.421 184 M HN 0.671 nan 8.290 nan 0.000 0.888 185 D N 1.431 121.920 120.400 0.148 0.000 2.323 185 D HA 0.213 4.854 4.640 0.002 0.000 0.239 185 D C -0.396 175.858 176.300 -0.077 0.000 1.129 185 D CA 0.568 54.566 54.000 -0.003 0.000 0.865 185 D CB -0.168 40.598 40.800 -0.057 0.000 0.913 185 D HN 0.259 nan 8.370 nan 0.000 0.517 186 D N 0.141 120.572 120.400 0.052 0.000 2.457 186 D HA 0.398 5.039 4.640 0.002 0.000 0.240 186 D C -0.778 175.517 176.300 -0.009 0.000 1.041 186 D CA -0.606 53.397 54.000 0.007 0.000 0.861 186 D CB 2.354 43.273 40.800 0.197 0.000 1.394 186 D HN -0.133 nan 8.370 nan 0.000 0.473 187 L N 2.725 123.861 121.223 -0.146 0.000 2.372 187 L HA 0.337 4.678 4.340 0.002 0.000 0.273 187 L C -1.587 175.206 176.870 -0.128 0.000 0.989 187 L CA -0.559 54.242 54.840 -0.066 0.000 0.841 187 L CB 0.786 42.799 42.059 -0.077 0.000 1.225 187 L HN 0.258 nan 8.230 nan 0.000 0.414 188 Y N 4.498 124.838 120.300 0.067 0.000 2.477 188 Y HA 0.430 4.982 4.550 0.002 0.000 0.349 188 Y C 0.031 175.980 175.900 0.082 0.000 0.977 188 Y CA -0.548 57.615 58.100 0.105 0.000 1.214 188 Y CB 1.008 39.582 38.460 0.190 0.000 1.124 188 Y HN 0.212 nan 8.280 nan 0.000 0.521 189 V N 3.879 123.865 119.914 0.120 0.000 2.333 189 V HA 0.630 4.751 4.120 0.002 0.000 0.274 189 V C 0.533 176.712 176.094 0.141 0.000 1.028 189 V CA -0.720 61.635 62.300 0.092 0.000 0.851 189 V CB 0.943 32.756 31.823 -0.016 0.000 1.000 189 V HN 0.889 nan 8.190 nan 0.000 0.456 190 G N 3.263 112.146 108.800 0.137 0.000 2.420 190 G HA2 0.757 4.719 3.960 0.002 0.000 0.331 190 G HA3 0.757 4.719 3.960 0.002 0.000 0.331 190 G C -0.496 174.481 174.900 0.130 0.000 1.168 190 G CA -0.251 44.923 45.100 0.124 0.000 0.936 190 G HN 0.952 nan 8.290 nan 0.000 0.479 191 S N -0.157 115.634 115.700 0.151 0.000 2.565 191 S HA 0.416 4.887 4.470 0.002 0.000 0.269 191 S C -1.034 173.617 174.600 0.086 0.000 1.153 191 S CA -0.854 57.431 58.200 0.141 0.000 0.835 191 S CB 2.267 65.608 63.200 0.235 0.000 1.122 191 S HN 0.363 nan 8.310 nan 0.000 0.462 192 D N 1.275 121.706 120.400 0.051 0.000 2.491 192 D HA 0.319 4.960 4.640 0.002 0.000 0.228 192 D C 0.195 176.514 176.300 0.031 0.000 1.183 192 D CA 0.055 54.066 54.000 0.018 0.000 0.827 192 D CB 0.115 40.914 40.800 -0.001 0.000 0.989 192 D HN 0.405 nan 8.370 nan 0.000 0.494 193 L N 0.449 121.716 121.223 0.073 0.000 2.469 193 L HA 0.249 4.590 4.340 0.002 0.000 0.253 193 L C 0.987 177.897 176.870 0.066 0.000 1.143 193 L CA -0.741 54.144 54.840 0.076 0.000 0.804 193 L CB 0.944 43.074 42.059 0.119 0.000 1.214 193 L HN -0.191 nan 8.230 nan 0.000 0.476 194 E N 0.361 120.597 120.200 0.061 0.000 2.366 194 E HA 0.055 4.406 4.350 0.002 0.000 0.266 194 E C 0.958 177.609 176.600 0.085 0.000 1.051 194 E CA -0.197 56.230 56.400 0.045 0.000 0.884 194 E CB 1.543 31.262 29.700 0.032 0.000 1.006 194 E HN 0.483 nan 8.360 nan 0.000 0.417 195 I N 2.635 123.238 120.570 0.054 0.000 2.229 195 I HA -0.320 3.852 4.170 0.002 0.000 0.250 195 I C 1.884 178.083 176.117 0.136 0.000 1.096 195 I CA 1.907 63.260 61.300 0.088 0.000 1.358 195 I CB -0.239 37.795 38.000 0.057 0.000 1.047 195 I HN 0.770 nan 8.210 nan 0.000 0.422 196 G N 0.374 109.229 108.800 0.091 0.000 2.552 196 G HA2 -0.332 3.630 3.960 0.002 0.000 0.216 196 G HA3 -0.332 3.630 3.960 0.002 0.000 0.216 196 G C 1.334 176.288 174.900 0.090 0.000 1.240 196 G CA 0.992 46.140 45.100 0.080 0.000 0.796 196 G HN 0.643 nan 8.290 nan 0.000 0.568 197 Q N -0.496 119.356 119.800 0.087 0.000 2.167 197 Q HA -0.101 4.240 4.340 0.002 0.000 0.202 197 Q C 2.198 178.255 176.000 0.095 0.000 0.970 197 Q CA 1.555 57.404 55.803 0.077 0.000 0.855 197 Q CB -0.587 28.187 28.738 0.060 0.000 0.911 197 Q HN 0.744 nan 8.270 nan 0.000 0.438 198 H N 1.651 120.746 119.070 0.041 0.000 2.319 198 H HA -0.050 4.507 4.556 0.002 0.000 0.297 198 H C 1.768 177.128 175.328 0.053 0.000 1.097 198 H CA 2.115 58.191 56.048 0.047 0.000 1.285 198 H CB 0.157 29.942 29.762 0.037 0.000 1.368 198 H HN 0.137 nan 8.280 nan 0.000 0.495 199 R N -0.661 119.902 120.500 0.105 0.000 2.307 199 R HA 0.013 4.354 4.340 0.002 0.000 0.199 199 R C 1.721 178.032 176.300 0.018 0.000 1.000 199 R CA 1.136 57.266 56.100 0.050 0.000 1.023 199 R CB 0.238 30.618 30.300 0.134 0.000 0.908 199 R HN 0.371 nan 8.270 nan 0.000 0.473 200 T N 0.673 115.245 114.554 0.031 0.000 2.894 200 T HA 0.008 4.359 4.350 0.002 0.000 0.258 200 T C 1.604 176.332 174.700 0.047 0.000 1.043 200 T CA 0.546 62.671 62.100 0.042 0.000 1.141 200 T CB 0.145 69.043 68.868 0.050 0.000 0.873 200 T HN 0.039 nan 8.240 nan 0.000 0.449 201 K N 1.302 121.724 120.400 0.037 0.000 2.057 201 K HA 0.014 4.336 4.320 0.002 0.000 0.207 201 K C 2.201 178.836 176.600 0.059 0.000 1.049 201 K CA 0.837 57.191 56.287 0.113 0.000 0.931 201 K CB -0.541 32.022 32.500 0.105 0.000 0.714 201 K HN 0.301 nan 8.250 nan 0.000 0.440 202 I N 1.481 121.999 120.570 -0.087 0.000 2.113 202 I HA -0.262 3.909 4.170 0.002 0.000 0.238 202 I C 2.542 178.620 176.117 -0.065 0.000 1.070 202 I CA 1.544 62.762 61.300 -0.136 0.000 1.332 202 I CB -1.348 36.558 38.000 -0.156 0.000 1.044 202 I HN 0.231 nan 8.210 nan 0.000 0.402 203 E N 1.647 121.840 120.200 -0.011 0.000 2.130 203 E HA -0.251 4.100 4.350 0.002 0.000 0.196 203 E C 1.944 178.577 176.600 0.054 0.000 0.998 203 E CA 1.755 58.171 56.400 0.026 0.000 0.806 203 E CB -0.351 29.374 29.700 0.041 0.000 0.738 203 E HN 0.501 nan 8.360 nan 0.000 0.459 204 E N -0.553 119.695 120.200 0.079 0.000 2.106 204 E HA -0.138 4.213 4.350 0.002 0.000 0.192 204 E C 1.990 178.685 176.600 0.158 0.000 0.984 204 E CA 1.084 57.582 56.400 0.163 0.000 0.806 204 E CB -0.174 29.661 29.700 0.225 0.000 0.750 204 E HN 0.303 nan 8.360 nan 0.000 0.458 205 L N 1.157 122.344 121.223 -0.060 0.000 2.156 205 L HA -0.099 4.242 4.340 0.002 0.000 0.208 205 L C 2.154 178.964 176.870 -0.100 0.000 1.095 205 L CA 1.403 56.033 54.840 -0.350 0.000 0.770 205 L CB -0.149 41.468 42.059 -0.736 0.000 0.914 205 L HN -0.075 nan 8.230 nan 0.000 0.439 206 R N -1.033 119.446 120.500 -0.035 0.000 2.075 206 R HA -0.156 4.185 4.340 0.002 0.000 0.230 206 R C 2.237 178.588 176.300 0.085 0.000 1.140 206 R CA 1.652 57.763 56.100 0.017 0.000 0.928 206 R CB -0.447 29.871 30.300 0.030 0.000 0.834 206 R HN 0.379 nan 8.270 nan 0.000 0.429 207 Q N -0.090 119.774 119.800 0.107 0.000 2.173 207 Q HA -0.234 4.108 4.340 0.002 0.000 0.208 207 Q C 1.968 178.064 176.000 0.160 0.000 0.989 207 Q CA 1.729 57.602 55.803 0.118 0.000 0.872 207 Q CB -0.594 28.209 28.738 0.109 0.000 0.909 207 Q HN 0.505 nan 8.270 nan 0.000 0.420 208 H N -0.320 118.818 119.070 0.113 0.000 2.319 208 H HA -0.136 4.421 4.556 0.002 0.000 0.297 208 H C 1.844 177.336 175.328 0.273 0.000 1.097 208 H CA 1.633 57.812 56.048 0.219 0.000 1.285 208 H CB -0.033 29.819 29.762 0.149 0.000 1.368 208 H HN 0.078 nan 8.280 nan 0.000 0.495 209 L N -0.388 120.992 121.223 0.263 0.000 2.109 209 L HA -0.103 4.238 4.340 0.002 0.000 0.207 209 L C 2.226 179.209 176.870 0.189 0.000 1.086 209 L CA 1.075 56.038 54.840 0.205 0.000 0.760 209 L CB -0.485 41.629 42.059 0.091 0.000 0.910 209 L HN 0.286 nan 8.230 nan 0.000 0.437 210 L N -1.020 120.290 121.223 0.144 0.000 2.093 210 L HA -0.189 4.152 4.340 0.002 0.000 0.208 210 L C 2.694 179.626 176.870 0.104 0.000 1.085 210 L CA 1.169 56.078 54.840 0.114 0.000 0.755 210 L CB -0.423 41.693 42.059 0.094 0.000 0.904 210 L HN 0.259 nan 8.230 nan 0.000 0.435 211 R N -0.629 119.931 120.500 0.100 0.000 2.127 211 R HA -0.146 4.196 4.340 0.002 0.000 0.217 211 R C 1.838 178.145 176.300 0.012 0.000 1.074 211 R CA 0.848 56.963 56.100 0.024 0.000 0.991 211 R CB -0.182 30.091 30.300 -0.046 0.000 0.895 211 R HN 0.264 nan 8.270 nan 0.000 0.450 212 W N 0.569 121.878 121.300 0.015 0.000 3.077 212 W HA 0.263 4.924 4.660 0.002 0.000 0.245 212 W C 0.437 176.991 176.519 0.058 0.000 1.316 212 W CA 1.034 58.400 57.345 0.036 0.000 1.537 212 W CB 0.555 30.055 29.460 0.067 0.000 1.131 212 W HN 0.338 nan 8.180 nan 0.000 0.695 226 P HA 0.169 nan 4.420 nan 0.000 0.242 226 P C -0.630 176.144 177.300 -0.877 0.000 1.197 226 P CA 0.873 63.550 63.100 -0.705 0.000 0.765 226 P CB -0.088 31.004 31.700 -1.012 0.000 0.936 227 F N 0.624 120.647 119.950 0.123 0.000 2.547 227 F HA 0.343 4.871 4.527 0.002 0.000 0.316 227 F C 0.829 176.572 175.800 -0.094 0.000 1.121 227 F CA -1.377 56.740 58.000 0.195 0.000 0.911 227 F CB 1.632 41.055 39.000 0.705 0.000 1.179 227 F HN -0.337 nan 8.300 nan 0.000 0.443 228 L N 1.746 123.083 121.223 0.189 0.000 3.202 228 L HA 0.303 4.644 4.340 0.002 0.000 0.278 228 L C 0.728 177.599 176.870 0.001 0.000 1.268 228 L CA -0.352 54.464 54.840 -0.039 0.000 1.034 228 L CB 0.013 42.068 42.059 -0.006 0.000 1.407 228 L HN 0.656 nan 8.230 nan 0.000 0.581 229 W N 0.205 121.545 121.300 0.067 0.000 2.388 229 W HA 0.117 4.779 4.660 0.002 0.000 0.294 229 W C 0.699 177.206 176.519 -0.019 0.000 1.212 229 W CA -0.386 56.953 57.345 -0.011 0.000 1.271 229 W CB -1.250 28.152 29.460 -0.096 0.000 1.126 229 W HN 0.221 nan 8.180 nan 0.000 0.535 230 M N 1.657 121.010 119.600 -0.413 0.000 2.245 230 M HA 0.429 4.910 4.480 0.002 0.000 0.344 230 M C 0.714 176.906 176.300 -0.180 0.000 1.170 230 M CA 0.767 55.841 55.300 -0.377 0.000 1.135 230 M CB 0.264 32.358 32.600 -0.843 0.000 1.574 230 M HN -0.065 nan 8.290 nan 0.000 0.452 231 G N 1.794 110.552 108.800 -0.070 0.000 2.384 231 G HA2 0.400 4.361 3.960 0.002 0.000 0.316 231 G HA3 0.400 4.361 3.960 0.002 0.000 0.316 231 G C -1.659 173.273 174.900 0.053 0.000 1.160 231 G CA -0.331 44.763 45.100 -0.010 0.000 0.936 231 G HN 0.671 nan 8.290 nan 0.000 0.455 232 Y N 2.535 122.766 120.300 -0.115 0.000 2.627 232 Y HA 0.320 4.871 4.550 0.002 0.000 0.347 232 Y C 0.465 176.336 175.900 -0.048 0.000 1.099 232 Y CA -1.414 56.635 58.100 -0.085 0.000 1.408 232 Y CB 0.313 38.711 38.460 -0.104 0.000 1.247 232 Y HN 0.565 nan 8.280 nan 0.000 0.506 233 E N 5.847 125.976 120.200 -0.117 0.000 2.200 233 E HA 0.472 4.823 4.350 0.002 0.000 0.283 233 E C -1.196 175.132 176.600 -0.452 0.000 1.015 233 E CA -0.352 55.895 56.400 -0.255 0.000 0.819 233 E CB 0.643 30.248 29.700 -0.157 0.000 1.081 233 E HN 0.714 nan 8.360 nan 0.000 0.397 234 L N 3.097 124.016 121.223 -0.506 0.000 2.271 234 L HA 0.510 4.851 4.340 0.002 0.000 0.265 234 L C -0.226 176.204 176.870 -0.734 0.000 1.013 234 L CA -1.109 53.460 54.840 -0.452 0.000 0.820 234 L CB 1.578 43.529 42.059 -0.180 0.000 1.352 234 L HN 0.545 nan 8.230 nan 0.000 0.443 235 H N -0.207 118.692 119.070 -0.286 0.000 2.607 235 H HA 0.200 4.757 4.556 0.002 0.000 0.248 235 H C -2.228 172.565 175.328 -0.891 0.000 1.355 235 H CA -1.440 54.359 56.048 -0.415 0.000 1.524 235 H CB 1.350 30.981 29.762 -0.218 0.000 1.563 235 H HN 0.280 nan 8.280 nan 0.000 0.509 236 P HA -0.152 nan 4.420 nan 0.000 0.216 236 P C 1.597 178.475 177.300 -0.703 0.000 1.153 236 P CA 0.962 63.070 63.100 -1.653 0.000 0.848 236 P CB 0.561 31.600 31.700 -1.101 0.000 0.787 237 D N -0.507 119.655 120.400 -0.396 0.000 2.311 237 D HA -0.160 4.482 4.640 0.002 0.000 0.212 237 D C 0.998 177.223 176.300 -0.124 0.000 0.972 237 D CA 1.040 54.925 54.000 -0.192 0.000 0.887 237 D CB -0.042 40.676 40.800 -0.137 0.000 0.915 237 D HN 0.181 nan 8.370 nan 0.000 0.497 238 K N -0.466 119.842 120.400 -0.153 0.000 2.514 238 K HA 0.052 4.373 4.320 0.002 0.000 0.207 238 K C -0.360 176.326 176.600 0.143 0.000 1.035 238 K CA -0.551 55.725 56.287 -0.018 0.000 1.113 238 K CB 0.719 33.206 32.500 -0.022 0.000 0.846 238 K HN 0.001 nan 8.250 nan 0.000 0.491 239 W N 2.469 123.781 121.300 0.020 0.000 2.316 239 W HA 0.153 4.814 4.660 0.002 0.000 0.311 239 W C 0.490 177.011 176.519 0.003 0.000 1.217 239 W CA -0.715 56.639 57.345 0.014 0.000 1.199 239 W CB 0.749 30.216 29.460 0.011 0.000 1.202 239 W HN -0.050 nan 8.180 nan 0.000 0.528 240 T N 0.313 114.991 114.554 0.207 0.000 2.855 240 T HA 0.595 4.946 4.350 0.002 0.000 0.281 240 T C -0.148 174.582 174.700 0.050 0.000 1.007 240 T CA -0.884 61.280 62.100 0.107 0.000 1.009 240 T CB 1.649 70.563 68.868 0.077 0.000 0.983 240 T HN 0.276 nan 8.240 nan 0.000 0.455 241 V N 0.217 120.156 119.914 0.041 0.000 2.617 241 V HA 0.705 4.826 4.120 0.002 0.000 0.298 241 V C -0.259 175.835 176.094 -0.000 0.000 1.048 241 V CA -0.999 61.302 62.300 0.000 0.000 0.964 241 V CB 1.321 33.159 31.823 0.024 0.000 1.004 241 V HN 0.904 nan 8.190 nan 0.000 0.466 242 Q N 5.633 125.414 119.800 -0.032 0.000 2.314 242 Q HA 0.600 4.941 4.340 0.002 0.000 0.259 242 Q C -2.412 173.621 176.000 0.056 0.000 0.951 242 Q CA -1.736 54.073 55.803 0.010 0.000 0.909 242 Q CB 1.781 30.515 28.738 -0.006 0.000 1.236 242 Q HN 0.774 nan 8.270 nan 0.000 0.444 243 P HA 0.294 nan 4.420 nan 0.000 0.312 243 P C -0.597 176.800 177.300 0.162 0.000 1.308 243 P CA -0.464 62.705 63.100 0.115 0.000 0.743 243 P CB 0.952 32.703 31.700 0.085 0.000 1.364 244 I N 0.589 121.253 120.570 0.155 0.000 2.339 244 I HA 0.236 4.407 4.170 0.002 0.000 0.290 244 I C 0.479 176.649 176.117 0.088 0.000 0.994 244 I CA -0.695 60.711 61.300 0.177 0.000 1.191 244 I CB 1.354 39.451 38.000 0.162 0.000 1.343 244 I HN 0.151 nan 8.210 nan 0.000 0.458 245 V N 5.504 125.481 119.914 0.105 0.000 3.046 245 V HA 0.693 4.814 4.120 0.002 0.000 0.316 245 V C -0.516 175.627 176.094 0.081 0.000 1.104 245 V CA -0.905 61.437 62.300 0.071 0.000 1.006 245 V CB 2.548 34.412 31.823 0.069 0.000 1.058 245 V HN 0.494 nan 8.190 nan 0.000 0.440 246 L N 1.031 122.299 121.223 0.075 0.000 2.354 246 L HA 0.650 4.991 4.340 0.002 0.000 0.269 246 L C -2.373 174.568 176.870 0.119 0.000 1.005 246 L CA -1.750 53.157 54.840 0.111 0.000 0.819 246 L CB 1.922 44.047 42.059 0.110 0.000 1.311 246 L HN 0.470 nan 8.230 nan 0.000 0.423 247 P HA 0.101 nan 4.420 nan 0.000 0.271 247 P C -1.162 176.170 177.300 0.054 0.000 1.238 247 P CA -0.172 62.938 63.100 0.017 0.000 0.794 247 P CB 0.442 32.067 31.700 -0.124 0.000 0.959 248 E N 1.043 121.204 120.200 -0.066 0.000 2.343 248 E HA 0.308 4.659 4.350 0.002 0.000 0.260 248 E C -0.912 175.595 176.600 -0.154 0.000 0.908 248 E CA -0.643 55.760 56.400 0.005 0.000 0.814 248 E CB 1.557 31.277 29.700 0.034 0.000 1.302 248 E HN 0.329 nan 8.360 nan 0.000 0.408 249 K N 1.140 121.374 120.400 -0.278 0.000 2.395 249 K HA 0.364 4.685 4.320 0.002 0.000 0.247 249 K C -0.249 176.271 176.600 -0.134 0.000 0.973 249 K CA -0.855 55.186 56.287 -0.411 0.000 0.828 249 K CB 1.628 33.535 32.500 -0.990 0.000 1.272 249 K HN 0.157 nan 8.250 nan 0.000 0.439 250 D N 0.167 120.512 120.400 -0.091 0.000 2.360 250 D HA -0.019 4.622 4.640 0.002 0.000 0.210 250 D C -0.247 176.099 176.300 0.077 0.000 1.047 250 D CA 0.599 54.617 54.000 0.030 0.000 0.854 250 D CB 0.507 41.313 40.800 0.009 0.000 0.936 250 D HN 0.458 nan 8.370 nan 0.000 0.514 251 S N -0.416 115.292 115.700 0.014 0.000 2.652 251 S HA 0.416 4.888 4.470 0.002 0.000 0.273 251 S C -1.380 173.250 174.600 0.051 0.000 1.172 251 S CA -0.997 57.265 58.200 0.104 0.000 1.009 251 S CB 0.260 63.488 63.200 0.046 0.000 1.094 251 S HN -0.022 nan 8.310 nan 0.000 0.471 252 W N 2.229 123.531 121.300 0.004 0.000 2.497 252 W HA 0.739 5.400 4.660 0.001 0.000 0.359 252 W C 0.805 177.327 176.519 0.005 0.000 1.131 252 W CA -0.285 57.063 57.345 0.005 0.000 1.280 252 W CB 1.335 30.798 29.460 0.005 0.000 1.319 252 W HN 0.835 nan 8.180 nan 0.000 0.626 253 T N -3.131 111.576 114.554 0.255 0.000 2.940 253 T HA 0.391 4.742 4.350 0.002 0.000 0.288 253 T C 0.541 175.329 174.700 0.147 0.000 1.045 253 T CA -0.784 61.405 62.100 0.147 0.000 1.018 253 T CB 1.156 70.075 68.868 0.086 0.000 1.151 253 T HN 0.182 nan 8.240 nan 0.000 0.529 254 V N 1.417 121.387 119.914 0.093 0.000 2.324 254 V HA -0.216 3.905 4.120 0.002 0.000 0.250 254 V C 2.757 178.902 176.094 0.085 0.000 1.060 254 V CA 2.430 64.774 62.300 0.073 0.000 1.042 254 V CB -1.252 30.600 31.823 0.047 0.000 0.650 254 V HN 1.013 nan 8.190 nan 0.000 0.450 255 N N -0.251 118.498 118.700 0.081 0.000 2.120 255 N HA -0.216 4.525 4.740 0.002 0.000 0.188 255 N C 1.583 177.162 175.510 0.116 0.000 1.024 255 N CA 1.465 54.563 53.050 0.079 0.000 0.852 255 N CB -0.032 38.488 38.487 0.055 0.000 1.003 255 N HN 0.501 nan 8.380 nan 0.000 0.424 256 D N 1.132 121.627 120.400 0.158 0.000 2.092 256 D HA -0.148 4.493 4.640 0.002 0.000 0.193 256 D C 2.091 178.586 176.300 0.324 0.000 0.994 256 D CA 0.810 54.956 54.000 0.242 0.000 0.828 256 D CB -0.256 40.724 40.800 0.299 0.000 0.963 256 D HN 0.332 nan 8.370 nan 0.000 0.450 257 I N 1.023 121.763 120.570 0.284 0.000 2.208 257 I HA -0.233 3.939 4.170 0.002 0.000 0.245 257 I C 2.414 178.585 176.117 0.090 0.000 1.097 257 I CA 1.125 62.503 61.300 0.130 0.000 1.363 257 I CB -1.108 36.907 38.000 0.025 0.000 1.051 257 I HN 0.096 nan 8.210 nan 0.000 0.413 258 Q N 0.693 120.550 119.800 0.094 0.000 2.084 258 Q HA -0.208 4.133 4.340 0.002 0.000 0.202 258 Q C 2.286 178.351 176.000 0.109 0.000 0.978 258 Q CA 1.632 57.483 55.803 0.079 0.000 0.844 258 Q CB 0.050 28.830 28.738 0.070 0.000 0.898 258 Q HN 0.454 nan 8.270 nan 0.000 0.426 259 K N -0.003 120.480 120.400 0.137 0.000 2.025 259 K HA -0.153 4.168 4.320 0.002 0.000 0.207 259 K C 1.975 178.689 176.600 0.190 0.000 1.049 259 K CA 0.833 57.225 56.287 0.175 0.000 0.933 259 K CB -0.213 32.382 32.500 0.158 0.000 0.714 259 K HN 0.059 nan 8.250 nan 0.000 0.438 260 L N 1.088 122.421 121.223 0.184 0.000 1.978 260 L HA -0.220 4.121 4.340 0.002 0.000 0.218 260 L C 2.028 178.936 176.870 0.063 0.000 1.075 260 L CA 1.686 56.618 54.840 0.155 0.000 0.767 260 L CB -0.668 41.493 42.059 0.172 0.000 0.890 260 L HN -0.036 nan 8.230 nan 0.000 0.434 261 V N -0.007 119.930 119.914 0.037 0.000 2.407 261 V HA -0.222 3.899 4.120 0.002 0.000 0.248 261 V C 2.535 178.627 176.094 -0.002 0.000 1.055 261 V CA 1.759 64.058 62.300 -0.003 0.000 1.049 261 V CB -1.220 30.600 31.823 -0.006 0.000 0.662 261 V HN 0.689 nan 8.190 nan 0.000 0.455 262 G N -0.277 108.559 108.800 0.060 0.000 2.408 262 G HA2 -0.291 3.670 3.960 0.002 0.000 0.217 262 G HA3 -0.291 3.670 3.960 0.002 0.000 0.217 262 G C 1.602 176.422 174.900 -0.132 0.000 1.150 262 G CA 1.050 46.203 45.100 0.089 0.000 0.776 262 G HN 0.569 nan 8.290 nan 0.000 0.542 263 K N 0.093 120.385 120.400 -0.179 0.000 2.076 263 K HA 0.169 4.491 4.320 0.002 0.000 0.204 263 K C 2.346 178.777 176.600 -0.282 0.000 1.051 263 K CA 0.493 56.428 56.287 -0.588 0.000 0.949 263 K CB -0.318 32.056 32.500 -0.209 0.000 0.726 263 K HN 0.305 nan 8.250 nan 0.000 0.443 264 L N 1.364 122.500 121.223 -0.146 0.000 2.141 264 L HA -0.139 4.202 4.340 0.002 0.000 0.209 264 L C 2.283 179.055 176.870 -0.163 0.000 1.094 264 L CA 1.282 56.043 54.840 -0.131 0.000 0.763 264 L CB -0.521 41.480 42.059 -0.097 0.000 0.908 264 L HN 0.377 nan 8.230 nan 0.000 0.437 265 N N -0.553 118.054 118.700 -0.154 0.000 2.309 265 N HA -0.252 4.489 4.740 0.002 0.000 0.182 265 N C 1.647 177.047 175.510 -0.184 0.000 1.018 265 N CA 1.005 53.969 53.050 -0.143 0.000 0.876 265 N CB -0.142 38.290 38.487 -0.092 0.000 0.972 265 N HN 0.392 nan 8.380 nan 0.000 0.434 266 W N 0.860 121.859 121.300 -0.502 0.000 2.443 266 W HA 0.230 4.892 4.660 0.002 0.000 0.296 266 W C 1.893 178.183 176.519 -0.380 0.000 1.202 266 W CA 1.314 58.314 57.345 -0.574 0.000 1.312 266 W CB -0.656 28.094 29.460 -1.185 0.000 1.120 266 W HN 0.055 nan 8.180 nan 0.000 0.536 267 A N 0.192 122.700 122.820 -0.521 0.000 2.239 267 A HA -0.036 4.285 4.320 0.002 0.000 0.209 267 A C 1.896 179.291 177.584 -0.316 0.000 1.171 267 A CA 1.545 53.243 52.037 -0.565 0.000 0.768 267 A CB -1.216 17.579 19.000 -0.341 0.000 0.790 267 A HN 0.365 nan 8.150 nan 0.000 0.478 268 S N -1.309 114.208 115.700 -0.304 0.000 2.575 268 S HA 0.009 4.480 4.470 0.002 0.000 0.215 268 S C 1.405 175.840 174.600 -0.275 0.000 0.966 268 S CA 0.414 58.488 58.200 -0.211 0.000 0.911 268 S CB -0.143 62.953 63.200 -0.175 0.000 0.780 268 S HN 0.665 nan 8.310 nan 0.000 0.514 269 Q N 0.063 119.590 119.800 -0.456 0.000 2.398 269 Q HA 0.332 4.674 4.340 0.002 0.000 0.204 269 Q C 1.386 177.045 176.000 -0.569 0.000 0.932 269 Q CA 0.655 56.075 55.803 -0.638 0.000 0.916 269 Q CB 0.005 28.080 28.738 -1.104 0.000 1.024 269 Q HN 0.641 nan 8.270 nan 0.000 0.504 270 I N -1.676 118.657 120.570 -0.395 0.000 3.445 270 I HA -0.011 4.160 4.170 0.002 0.000 0.288 270 I C -0.261 175.695 176.117 -0.268 0.000 1.198 270 I CA 0.231 61.352 61.300 -0.299 0.000 1.417 270 I CB 0.708 38.542 38.000 -0.277 0.000 1.205 270 I HN -0.019 nan 8.210 nan 0.000 0.448 271 Y N 2.625 122.821 120.300 -0.174 0.000 2.712 271 Y HA 0.315 4.866 4.550 0.002 0.000 0.328 271 Y C -1.661 174.142 175.900 -0.162 0.000 0.995 271 Y CA -3.015 55.011 58.100 -0.123 0.000 1.283 271 Y CB 0.003 38.388 38.460 -0.126 0.000 1.092 271 Y HN -0.055 nan 8.280 nan 0.000 0.519 272 P HA -0.188 nan 4.420 nan 0.000 0.219 272 P C 1.363 178.611 177.300 -0.086 0.000 1.144 272 P CA 1.571 64.610 63.100 -0.101 0.000 0.806 272 P CB 0.294 31.906 31.700 -0.147 0.000 0.771 273 G N -0.423 108.338 108.800 -0.065 0.000 2.848 273 G HA2 0.002 3.964 3.960 0.002 0.000 0.208 273 G HA3 0.002 3.964 3.960 0.002 0.000 0.208 273 G C 0.756 175.618 174.900 -0.063 0.000 1.152 273 G CA -0.189 44.874 45.100 -0.062 0.000 0.789 273 G HN 0.172 nan 8.290 nan 0.000 0.531 274 I N 1.082 121.611 120.570 -0.069 0.000 2.588 274 I HA 0.226 4.398 4.170 0.002 0.000 0.283 274 I C -0.156 175.910 176.117 -0.086 0.000 1.119 274 I CA 0.162 61.408 61.300 -0.090 0.000 1.419 274 I CB 0.966 38.898 38.000 -0.113 0.000 1.394 274 I HN -0.078 nan 8.210 nan 0.000 0.562 275 K N 5.670 126.020 120.400 -0.084 0.000 2.426 275 K HA 0.380 4.702 4.320 0.002 0.000 0.254 275 K C 0.256 176.809 176.600 -0.079 0.000 0.936 275 K CA -0.439 55.802 56.287 -0.076 0.000 0.801 275 K CB 2.763 35.223 32.500 -0.068 0.000 1.139 275 K HN 0.442 nan 8.250 nan 0.000 0.424 276 V N -0.182 119.687 119.914 -0.074 0.000 3.477 276 V HA 0.179 4.301 4.120 0.002 0.000 0.297 276 V C 1.962 178.015 176.094 -0.068 0.000 1.433 276 V CA 0.039 62.295 62.300 -0.074 0.000 1.052 276 V CB 0.133 31.915 31.823 -0.069 0.000 0.895 276 V HN 0.722 nan 8.190 nan 0.000 0.438 277 R N 1.092 121.555 120.500 -0.062 0.000 2.154 277 R HA -0.223 4.118 4.340 0.002 0.000 0.236 277 R C 2.312 178.576 176.300 -0.059 0.000 1.121 277 R CA 2.865 58.932 56.100 -0.055 0.000 0.915 277 R CB -0.330 29.940 30.300 -0.050 0.000 0.856 277 R HN 0.575 nan 8.270 nan 0.000 0.431 278 Q N 0.153 119.914 119.800 -0.066 0.000 2.364 278 Q HA -0.137 4.204 4.340 0.002 0.000 0.209 278 Q C 2.141 178.087 176.000 -0.090 0.000 0.977 278 Q CA 1.065 56.824 55.803 -0.072 0.000 0.885 278 Q CB -0.035 28.660 28.738 -0.073 0.000 0.941 278 Q HN 0.492 nan 8.270 nan 0.000 0.464 279 L N -0.287 120.876 121.223 -0.100 0.000 2.145 279 L HA -0.049 4.292 4.340 0.002 0.000 0.201 279 L C 2.366 179.180 176.870 -0.094 0.000 1.075 279 L CA 0.632 55.397 54.840 -0.126 0.000 0.773 279 L CB -0.281 41.693 42.059 -0.142 0.000 0.936 279 L HN 0.026 nan 8.230 nan 0.000 0.451 280 S N 0.022 115.680 115.700 -0.069 0.000 2.370 280 S HA -0.268 4.204 4.470 0.002 0.000 0.226 280 S C 1.863 176.437 174.600 -0.044 0.000 1.033 280 S CA 1.495 59.667 58.200 -0.047 0.000 1.011 280 S CB -0.305 62.872 63.200 -0.037 0.000 0.852 280 S HN 0.288 nan 8.310 nan 0.000 0.457 281 K N 1.009 121.380 120.400 -0.049 0.000 2.442 281 K HA -0.050 4.271 4.320 0.002 0.000 0.200 281 K C 1.468 178.042 176.600 -0.044 0.000 1.045 281 K CA 0.776 57.038 56.287 -0.042 0.000 0.937 281 K CB -0.210 32.263 32.500 -0.045 0.000 0.757 281 K HN 0.351 nan 8.250 nan 0.000 0.474 282 L N 0.264 121.454 121.223 -0.055 0.000 2.375 282 L HA 0.003 4.344 4.340 0.002 0.000 0.215 282 L C 1.415 178.264 176.870 -0.034 0.000 1.108 282 L CA 0.298 55.105 54.840 -0.055 0.000 0.830 282 L CB 0.092 42.098 42.059 -0.087 0.000 0.959 282 L HN 0.135 nan 8.230 nan 0.000 0.457 283 L N -0.185 121.020 121.223 -0.029 0.000 2.653 283 L HA 0.123 4.465 4.340 0.002 0.000 0.232 283 L C 0.552 177.416 176.870 -0.009 0.000 1.169 283 L CA -0.160 54.673 54.840 -0.013 0.000 0.951 283 L CB -0.389 41.666 42.059 -0.007 0.000 1.181 283 L HN 0.097 nan 8.230 nan 0.000 0.460 284 R N 1.380 121.872 120.500 -0.014 0.000 2.446 284 R HA 0.347 4.688 4.340 0.002 0.000 0.314 284 R C 0.781 177.077 176.300 -0.006 0.000 1.003 284 R CA 0.735 56.829 56.100 -0.011 0.000 1.018 284 R CB 0.241 30.532 30.300 -0.014 0.000 0.945 284 R HN 0.373 nan 8.270 nan 0.000 0.419 285 G N 1.628 110.426 108.800 -0.003 0.000 2.416 285 G HA2 -0.198 3.763 3.960 0.002 0.000 0.203 285 G HA3 -0.198 3.763 3.960 0.002 0.000 0.203 285 G C -0.933 173.968 174.900 0.002 0.000 1.227 285 G CA -0.593 44.507 45.100 -0.001 0.000 1.041 285 G HN 0.456 nan 8.290 nan 0.000 0.546 286 T N 1.478 116.034 114.554 0.004 0.000 3.133 286 T HA 0.567 4.918 4.350 0.002 0.000 0.368 286 T C -0.117 174.588 174.700 0.008 0.000 1.190 286 T CA -0.579 61.525 62.100 0.006 0.000 1.282 286 T CB 1.060 69.931 68.868 0.006 0.000 1.042 286 T HN 0.656 nan 8.240 nan 0.000 0.536 287 K N 1.334 121.740 120.400 0.011 0.000 2.132 287 K HA 0.800 5.121 4.320 0.002 0.000 0.241 287 K C 0.319 176.928 176.600 0.016 0.000 1.000 287 K CA -1.023 55.272 56.287 0.013 0.000 0.911 287 K CB 1.305 33.815 32.500 0.016 0.000 1.093 287 K HN 0.548 nan 8.250 nan 0.000 0.460 288 A N 1.751 124.581 122.820 0.016 0.000 2.477 288 A HA 0.074 4.395 4.320 0.002 0.000 0.246 288 A C 1.277 178.874 177.584 0.022 0.000 1.078 288 A CA -0.161 51.886 52.037 0.017 0.000 0.770 288 A CB -0.212 18.797 19.000 0.015 0.000 1.011 288 A HN 0.799 nan 8.150 nan 0.000 0.494 289 L N 1.977 123.213 121.223 0.022 0.000 2.189 289 L HA -0.169 4.172 4.340 0.002 0.000 0.214 289 L C 2.466 179.355 176.870 0.032 0.000 1.097 289 L CA 1.976 56.832 54.840 0.028 0.000 0.764 289 L CB -0.478 41.595 42.059 0.023 0.000 0.900 289 L HN 0.970 nan 8.230 nan 0.000 0.436 290 T N -3.673 110.897 114.554 0.025 0.000 3.244 290 T HA 0.061 4.412 4.350 0.002 0.000 0.254 290 T C 0.394 175.111 174.700 0.028 0.000 1.024 290 T CA -0.431 61.684 62.100 0.025 0.000 0.920 290 T CB -0.113 68.764 68.868 0.016 0.000 1.042 290 T HN 0.268 nan 8.240 nan 0.000 0.572 291 E N 1.144 121.364 120.200 0.033 0.000 2.249 291 E HA 0.410 4.761 4.350 0.002 0.000 0.280 291 E C -0.892 175.737 176.600 0.048 0.000 1.016 291 E CA -0.786 55.634 56.400 0.034 0.000 0.830 291 E CB 1.313 31.030 29.700 0.028 0.000 1.081 291 E HN 0.118 nan 8.360 nan 0.000 0.395 292 V N 6.580 126.523 119.914 0.048 0.000 2.408 292 V HA 0.193 4.315 4.120 0.002 0.000 0.267 292 V C 0.191 176.324 176.094 0.066 0.000 1.047 292 V CA -0.103 62.237 62.300 0.068 0.000 0.937 292 V CB 0.453 32.311 31.823 0.058 0.000 0.999 292 V HN 0.604 nan 8.190 nan 0.000 0.472 293 I N 7.732 128.352 120.570 0.084 0.000 2.330 293 I HA 0.371 4.542 4.170 0.002 0.000 0.289 293 I C -2.205 173.946 176.117 0.057 0.000 1.001 293 I CA -1.892 59.441 61.300 0.054 0.000 1.193 293 I CB 1.862 39.882 38.000 0.034 0.000 1.345 293 I HN 0.435 nan 8.210 nan 0.000 0.461 294 P HA 0.181 nan 4.420 nan 0.000 0.269 294 P C -0.729 176.563 177.300 -0.013 0.000 1.209 294 P CA -0.201 62.918 63.100 0.032 0.000 0.776 294 P CB 0.576 32.289 31.700 0.022 0.000 0.876 295 L N 2.291 123.499 121.223 -0.025 0.000 2.305 295 L HA 0.287 4.628 4.340 0.002 0.000 0.281 295 L C 1.163 177.995 176.870 -0.063 0.000 1.085 295 L CA -0.433 54.350 54.840 -0.095 0.000 0.813 295 L CB 0.877 42.850 42.059 -0.143 0.000 1.157 295 L HN 0.470 nan 8.230 nan 0.000 0.436 296 T N -1.587 112.921 114.554 -0.076 0.000 2.874 296 T HA 0.163 4.514 4.350 0.002 0.000 0.281 296 T C 1.007 175.674 174.700 -0.056 0.000 0.994 296 T CA -0.839 61.228 62.100 -0.055 0.000 1.015 296 T CB 1.568 70.404 68.868 -0.054 0.000 1.028 296 T HN 0.503 nan 8.240 nan 0.000 0.523 297 E N 1.064 121.240 120.200 -0.040 0.000 2.058 297 E HA -0.172 4.179 4.350 0.002 0.000 0.194 297 E C 1.998 178.571 176.600 -0.045 0.000 0.997 297 E CA 1.617 57.995 56.400 -0.036 0.000 0.801 297 E CB -0.196 29.488 29.700 -0.026 0.000 0.746 297 E HN 0.822 nan 8.360 nan 0.000 0.450 298 E N 0.844 121.016 120.200 -0.048 0.000 2.038 298 E HA -0.193 4.158 4.350 0.002 0.000 0.195 298 E C 2.113 178.671 176.600 -0.070 0.000 1.000 298 E CA 1.205 57.574 56.400 -0.053 0.000 0.803 298 E CB -0.186 29.484 29.700 -0.050 0.000 0.750 298 E HN 0.220 nan 8.360 nan 0.000 0.448 299 A N 1.616 124.383 122.820 -0.087 0.000 1.865 299 A HA -0.245 4.076 4.320 0.002 0.000 0.217 299 A C 2.143 179.650 177.584 -0.129 0.000 1.191 299 A CA 1.508 53.471 52.037 -0.123 0.000 0.623 299 A CB -0.499 18.406 19.000 -0.158 0.000 0.826 299 A HN 0.092 nan 8.150 nan 0.000 0.444 300 E N -0.086 120.047 120.200 -0.111 0.000 2.114 300 E HA -0.209 4.143 4.350 0.002 0.000 0.199 300 E C 1.945 178.507 176.600 -0.065 0.000 1.008 300 E CA 1.377 57.724 56.400 -0.087 0.000 0.810 300 E CB -0.528 29.141 29.700 -0.051 0.000 0.739 300 E HN 0.607 nan 8.360 nan 0.000 0.456 301 L N 0.506 121.695 121.223 -0.057 0.000 2.027 301 L HA -0.177 4.164 4.340 0.002 0.000 0.206 301 L C 2.572 179.409 176.870 -0.055 0.000 1.074 301 L CA 1.858 56.671 54.840 -0.046 0.000 0.745 301 L CB -0.278 41.756 42.059 -0.041 0.000 0.898 301 L HN 0.186 nan 8.230 nan 0.000 0.433 302 E N -0.325 119.834 120.200 -0.068 0.000 2.118 302 E HA -0.305 4.047 4.350 0.002 0.000 0.195 302 E C 2.176 178.729 176.600 -0.080 0.000 0.992 302 E CA 1.561 57.916 56.400 -0.074 0.000 0.804 302 E CB -0.106 29.544 29.700 -0.084 0.000 0.741 302 E HN 0.401 nan 8.360 nan 0.000 0.458 303 L N 0.670 121.838 121.223 -0.092 0.000 2.056 303 L HA -0.072 4.269 4.340 0.002 0.000 0.207 303 L C 2.199 179.040 176.870 -0.048 0.000 1.078 303 L CA 2.109 56.897 54.840 -0.086 0.000 0.749 303 L CB -0.807 41.180 42.059 -0.119 0.000 0.901 303 L HN 0.173 nan 8.230 nan 0.000 0.433 304 A N -0.606 122.191 122.820 -0.039 0.000 1.845 304 A HA -0.285 4.036 4.320 0.002 0.000 0.215 304 A C 2.317 179.881 177.584 -0.033 0.000 1.195 304 A CA 1.796 53.819 52.037 -0.023 0.000 0.616 304 A CB -0.935 18.054 19.000 -0.019 0.000 0.832 304 A HN 0.592 nan 8.150 nan 0.000 0.443 305 E N -0.154 120.022 120.200 -0.041 0.000 2.097 305 E HA -0.273 4.078 4.350 0.002 0.000 0.196 305 E C 1.797 178.361 176.600 -0.059 0.000 1.000 305 E CA 1.629 58.002 56.400 -0.045 0.000 0.804 305 E CB -0.196 29.476 29.700 -0.047 0.000 0.740 305 E HN 0.592 nan 8.360 nan 0.000 0.454 306 N N 0.500 119.158 118.700 -0.071 0.000 2.142 306 N HA -0.170 4.571 4.740 0.002 0.000 0.186 306 N C 1.903 177.350 175.510 -0.104 0.000 1.023 306 N CA 0.965 53.957 53.050 -0.097 0.000 0.852 306 N CB -0.436 37.992 38.487 -0.098 0.000 0.998 306 N HN 0.199 nan 8.380 nan 0.000 0.424 307 R N 1.226 121.686 120.500 -0.067 0.000 2.103 307 R HA -0.132 4.209 4.340 0.002 0.000 0.242 307 R C 1.669 177.933 176.300 -0.061 0.000 1.142 307 R CA 1.234 57.303 56.100 -0.051 0.000 0.960 307 R CB 0.127 30.419 30.300 -0.012 0.000 0.858 307 R HN 0.222 nan 8.270 nan 0.000 0.439 308 E N 0.621 120.790 120.200 -0.052 0.000 2.005 308 E HA -0.222 4.129 4.350 0.002 0.000 0.198 308 E C 2.093 178.657 176.600 -0.059 0.000 1.010 308 E CA 1.610 57.986 56.400 -0.040 0.000 0.825 308 E CB -0.429 29.254 29.700 -0.029 0.000 0.769 308 E HN 0.416 nan 8.360 nan 0.000 0.456 309 I N 1.223 121.745 120.570 -0.079 0.000 2.236 309 I HA -0.305 3.866 4.170 0.002 0.000 0.249 309 I C 2.451 178.426 176.117 -0.237 0.000 1.102 309 I CA 1.068 62.314 61.300 -0.091 0.000 1.365 309 I CB -0.444 37.496 38.000 -0.100 0.000 1.051 309 I HN 0.057 nan 8.210 nan 0.000 0.420 310 L N 0.311 121.319 121.223 -0.359 0.000 2.549 310 L HA -0.150 4.191 4.340 0.002 0.000 0.229 310 L C 2.259 178.993 176.870 -0.226 0.000 1.158 310 L CA 0.973 55.482 54.840 -0.551 0.000 0.842 310 L CB -0.383 41.442 42.059 -0.391 0.000 0.952 310 L HN 0.218 nan 8.230 nan 0.000 0.452 311 K N -0.080 120.273 120.400 -0.078 0.000 2.361 311 K HA 0.046 4.367 4.320 0.002 0.000 0.194 311 K C 0.447 177.091 176.600 0.073 0.000 1.032 311 K CA -0.057 56.238 56.287 0.013 0.000 1.048 311 K CB 0.504 33.009 32.500 0.008 0.000 0.842 311 K HN 0.361 nan 8.250 nan 0.000 0.526 312 E N 1.689 121.956 120.200 0.112 0.000 2.283 312 E HA 0.249 4.600 4.350 0.002 0.000 0.267 312 E C -2.461 174.263 176.600 0.208 0.000 1.045 312 E CA -2.378 54.100 56.400 0.130 0.000 0.884 312 E CB 0.422 30.186 29.700 0.108 0.000 1.106 312 E HN -0.089 nan 8.360 nan 0.000 0.408 313 P HA -0.005 nan 4.420 nan 0.000 0.273 313 P C -0.041 177.264 177.300 0.008 0.000 1.250 313 P CA -0.441 62.713 63.100 0.090 0.000 0.793 313 P CB 0.433 32.163 31.700 0.049 0.000 1.011 314 V N 1.708 121.550 119.914 -0.121 0.000 2.763 314 V HA -0.037 4.084 4.120 0.002 0.000 0.306 314 V C 1.271 177.257 176.094 -0.181 0.000 1.059 314 V CA -0.132 61.996 62.300 -0.288 0.000 1.138 314 V CB -0.885 30.746 31.823 -0.321 0.000 0.940 314 V HN 0.693 nan 8.190 nan 0.000 0.489 315 H N 2.836 121.750 119.070 -0.259 0.000 3.205 315 H HA 0.378 4.935 4.556 0.002 0.000 0.262 315 H C 0.855 176.060 175.328 -0.205 0.000 1.333 315 H CA -0.098 55.839 56.048 -0.185 0.000 1.499 315 H CB -0.105 29.572 29.762 -0.142 0.000 1.609 315 H HN 1.102 nan 8.280 nan 0.000 0.498 316 G N 2.848 111.458 108.800 -0.317 0.000 2.135 316 G HA2 -0.238 3.723 3.960 0.002 0.000 0.183 316 G HA3 -0.238 3.723 3.960 0.002 0.000 0.183 316 G C -0.165 174.361 174.900 -0.623 0.000 1.004 316 G CA -0.092 44.727 45.100 -0.468 0.000 0.677 316 G HN 0.575 nan 8.290 nan 0.000 0.512 317 V N 1.955 121.519 119.914 -0.584 0.000 2.174 317 V HA 0.406 4.528 4.120 0.002 0.000 0.259 317 V C 0.105 176.010 176.094 -0.315 0.000 1.261 317 V CA -0.738 61.326 62.300 -0.393 0.000 1.137 317 V CB -1.046 30.646 31.823 -0.218 0.000 1.290 317 V HN 0.289 nan 8.190 nan 0.000 0.486 318 Y N 1.372 121.688 120.300 0.027 0.000 2.320 318 Y HA 0.445 4.997 4.550 0.002 0.000 0.324 318 Y C 0.145 176.103 175.900 0.097 0.000 1.190 318 Y CA -1.705 56.439 58.100 0.074 0.000 1.215 318 Y CB 0.463 38.946 38.460 0.037 0.000 1.221 318 Y HN 0.539 nan 8.280 nan 0.000 0.486 319 Y N 2.858 123.273 120.300 0.191 0.000 2.442 319 Y HA 0.197 4.748 4.550 0.002 0.000 0.330 319 Y C -0.398 175.525 175.900 0.039 0.000 1.129 319 Y CA -0.909 57.230 58.100 0.066 0.000 1.365 319 Y CB 0.449 39.009 38.460 0.166 0.000 1.233 319 Y HN 0.591 nan 8.280 nan 0.000 0.529 320 D N 8.493 128.625 120.400 -0.446 0.000 2.441 320 D HA 0.318 4.959 4.640 0.002 0.000 0.231 320 D C -2.185 173.690 176.300 -0.708 0.000 1.073 320 D CA -2.616 51.070 54.000 -0.523 0.000 0.850 320 D CB 1.863 42.544 40.800 -0.198 0.000 1.062 320 D HN 0.343 nan 8.370 nan 0.000 0.524 321 P HA -0.133 nan 4.420 nan 0.000 0.218 321 P C 0.919 178.146 177.300 -0.121 0.000 1.146 321 P CA 1.039 63.892 63.100 -0.412 0.000 0.813 321 P CB 0.202 31.730 31.700 -0.287 0.000 0.778 322 S N -2.658 112.964 115.700 -0.130 0.000 2.671 322 S HA 0.151 4.622 4.470 0.002 0.000 0.220 322 S C 0.542 175.124 174.600 -0.030 0.000 0.951 322 S CA -0.098 58.069 58.200 -0.054 0.000 0.932 322 S CB -0.566 62.594 63.200 -0.067 0.000 0.777 322 S HN 0.051 nan 8.310 nan 0.000 0.508 323 K N 1.340 121.718 120.400 -0.037 0.000 2.371 323 K HA 0.390 4.711 4.320 0.002 0.000 0.251 323 K C -1.315 175.277 176.600 -0.013 0.000 0.934 323 K CA -0.876 55.397 56.287 -0.023 0.000 0.798 323 K CB 1.141 33.617 32.500 -0.039 0.000 1.204 323 K HN 0.083 nan 8.250 nan 0.000 0.427 324 D N 1.630 122.012 120.400 -0.030 0.000 2.390 324 D HA 0.059 4.700 4.640 0.002 0.000 0.236 324 D C 0.043 176.266 176.300 -0.127 0.000 1.189 324 D CA 0.331 54.294 54.000 -0.062 0.000 0.887 324 D CB 0.628 41.387 40.800 -0.068 0.000 1.198 324 D HN 0.213 nan 8.370 nan 0.000 0.444 325 L N 1.194 122.297 121.223 -0.200 0.000 2.344 325 L HA 0.501 4.843 4.340 0.002 0.000 0.272 325 L C 0.015 176.642 176.870 -0.404 0.000 1.035 325 L CA -0.676 53.956 54.840 -0.347 0.000 0.807 325 L CB 1.081 42.883 42.059 -0.428 0.000 1.237 325 L HN 0.163 nan 8.230 nan 0.000 0.442 326 I N 1.763 121.988 120.570 -0.575 0.000 2.545 326 I HA 0.594 4.765 4.170 0.002 0.000 0.292 326 I C -0.557 175.066 176.117 -0.824 0.000 1.040 326 I CA -0.534 60.345 61.300 -0.702 0.000 1.068 326 I CB 2.137 39.632 38.000 -0.842 0.000 1.251 326 I HN 0.586 nan 8.210 nan 0.000 0.424 327 A N 5.567 127.973 122.820 -0.689 0.000 2.343 327 A HA 0.702 5.023 4.320 0.002 0.000 0.308 327 A C -0.888 176.527 177.584 -0.282 0.000 1.092 327 A CA -0.527 51.177 52.037 -0.554 0.000 0.751 327 A CB 1.093 19.569 19.000 -0.873 0.000 1.203 327 A HN 0.735 nan 8.150 nan 0.000 0.452 328 E N 1.875 122.029 120.200 -0.077 0.000 2.195 328 E HA 0.628 4.979 4.350 0.002 0.000 0.271 328 E C -0.930 175.778 176.600 0.179 0.000 0.923 328 E CA -0.554 55.892 56.400 0.076 0.000 0.790 328 E CB 2.146 31.937 29.700 0.151 0.000 1.155 328 E HN 0.617 nan 8.360 nan 0.000 0.402 329 I N 1.646 122.347 120.570 0.219 0.000 2.569 329 I HA 0.302 4.473 4.170 0.002 0.000 0.296 329 I C -0.780 175.494 176.117 0.262 0.000 1.028 329 I CA -1.016 60.472 61.300 0.313 0.000 1.082 329 I CB 1.883 40.113 38.000 0.384 0.000 1.264 329 I HN 0.383 nan 8.210 nan 0.000 0.429 330 Q N 4.001 123.950 119.800 0.250 0.000 2.347 330 Q HA 0.257 4.598 4.340 0.002 0.000 0.265 330 Q C -0.546 175.398 176.000 -0.094 0.000 1.024 330 Q CA -0.548 55.308 55.803 0.089 0.000 0.731 330 Q CB 2.143 30.926 28.738 0.075 0.000 1.245 330 Q HN 0.382 nan 8.270 nan 0.000 0.472 331 K N 2.226 122.412 120.400 -0.356 0.000 2.419 331 K HA -0.040 4.281 4.320 0.002 0.000 0.282 331 K C 0.133 176.392 176.600 -0.569 0.000 1.056 331 K CA 0.411 56.104 56.287 -0.990 0.000 1.035 331 K CB 0.638 32.569 32.500 -0.949 0.000 0.921 331 K HN 0.553 nan 8.250 nan 0.000 0.472 332 Q N 2.674 122.140 119.800 -0.558 0.000 2.356 332 Q HA 0.125 4.466 4.340 0.002 0.000 0.205 332 Q C 0.409 176.269 176.000 -0.234 0.000 0.901 332 Q CA 0.618 56.252 55.803 -0.281 0.000 0.938 332 Q CB 0.957 29.607 28.738 -0.147 0.000 1.081 332 Q HN 0.998 nan 8.270 nan 0.000 0.517 333 G N 1.468 110.085 108.800 -0.305 0.000 2.721 333 G HA2 -0.229 3.733 3.960 0.002 0.000 0.686 333 G HA3 -0.229 3.733 3.960 0.002 0.000 0.686 333 G C -0.470 174.380 174.900 -0.083 0.000 1.236 333 G CA -0.286 44.714 45.100 -0.167 0.000 0.786 333 G HN 0.246 nan 8.290 nan 0.000 0.616 334 Q N -1.143 118.641 119.800 -0.026 0.000 2.478 334 Q HA -0.142 4.200 4.340 0.002 0.000 0.286 334 Q C 1.678 177.729 176.000 0.084 0.000 1.299 334 Q CA 2.063 57.884 55.803 0.030 0.000 0.826 334 Q CB -1.673 27.079 28.738 0.022 0.000 1.199 334 Q HN 2.909 nan 8.270 nan 0.000 0.451 335 G N -0.550 108.327 108.800 0.128 0.000 2.175 335 G HA2 -0.364 3.598 3.960 0.002 0.000 0.265 335 G HA3 -0.364 3.598 3.960 0.002 0.000 0.265 335 G C 0.082 175.213 174.900 0.385 0.000 0.979 335 G CA 0.881 46.153 45.100 0.286 0.000 0.663 335 G HN 0.432 nan 8.290 nan 0.000 0.533 336 Q N -1.260 118.645 119.800 0.175 0.000 2.230 336 Q HA 0.591 4.932 4.340 0.002 0.000 0.248 336 Q C -0.774 175.274 176.000 0.080 0.000 0.915 336 Q CA -0.371 55.565 55.803 0.222 0.000 0.900 336 Q CB 0.934 29.731 28.738 0.097 0.000 1.229 336 Q HN 0.353 nan 8.270 nan 0.000 0.439 337 W N 0.302 121.689 121.300 0.145 0.000 3.256 337 W HA 0.316 4.978 4.660 0.003 0.000 0.324 337 W C -0.607 176.047 176.519 0.225 0.000 1.196 337 W CA -0.526 56.920 57.345 0.169 0.000 1.206 337 W CB 1.430 30.996 29.460 0.176 0.000 1.385 337 W HN 0.501 nan 8.180 nan 0.000 0.522 338 T N -0.380 114.400 114.554 0.378 0.000 2.932 338 T HA 0.888 5.239 4.350 0.002 0.000 0.289 338 T C -1.082 173.830 174.700 0.353 0.000 1.039 338 T CA -0.725 61.540 62.100 0.274 0.000 1.024 338 T CB 2.105 71.044 68.868 0.119 0.000 1.090 338 T HN 0.532 nan 8.240 nan 0.000 0.496 339 Y N -1.037 119.295 120.300 0.053 0.000 2.670 339 Y HA 0.784 5.335 4.550 0.002 0.000 0.334 339 Y C -1.732 174.117 175.900 -0.086 0.000 1.185 339 Y CA -1.490 56.633 58.100 0.039 0.000 1.053 339 Y CB 1.476 40.009 38.460 0.122 0.000 1.298 339 Y HN 0.657 nan 8.280 nan 0.000 0.459 340 Q N 1.895 121.663 119.800 -0.053 0.000 2.295 340 Q HA 0.613 4.954 4.340 0.002 0.000 0.268 340 Q C -1.602 174.374 176.000 -0.040 0.000 1.010 340 Q CA -0.498 55.224 55.803 -0.134 0.000 0.856 340 Q CB 3.189 31.864 28.738 -0.104 0.000 1.349 340 Q HN 0.703 nan 8.270 nan 0.000 0.412 341 I N 3.300 123.831 120.570 -0.065 0.000 2.412 341 I HA 0.669 4.840 4.170 0.002 0.000 0.296 341 I C -0.898 175.112 176.117 -0.179 0.000 0.987 341 I CA -1.092 60.070 61.300 -0.230 0.000 1.180 341 I CB 0.841 38.718 38.000 -0.204 0.000 1.340 341 I HN 0.702 nan 8.210 nan 0.000 0.455 342 Y N 2.961 123.117 120.300 -0.239 0.000 2.750 342 Y HA 0.401 4.952 4.550 0.002 0.000 0.335 342 Y C -0.518 175.251 175.900 -0.219 0.000 1.252 342 Y CA -1.011 56.961 58.100 -0.213 0.000 1.064 342 Y CB 0.956 39.328 38.460 -0.146 0.000 1.321 342 Y HN 0.487 nan 8.280 nan 0.000 0.451 343 Q N -0.433 119.462 119.800 0.158 0.000 2.404 343 Q HA 0.287 4.628 4.340 0.002 0.000 0.262 343 Q C -0.727 175.362 176.000 0.148 0.000 0.846 343 Q CA 0.111 55.958 55.803 0.073 0.000 0.978 343 Q CB 1.374 30.099 28.738 -0.021 0.000 1.156 343 Q HN 0.572 nan 8.270 nan 0.000 0.548 344 E N 1.816 122.072 120.200 0.093 0.000 2.248 344 E HA 0.304 4.655 4.350 0.002 0.000 0.267 344 E C -2.617 173.828 176.600 -0.258 0.000 0.877 344 E CA -2.330 54.043 56.400 -0.044 0.000 0.759 344 E CB 1.879 31.546 29.700 -0.054 0.000 1.182 344 E HN -0.037 nan 8.360 nan 0.000 0.418 345 P HA -0.016 nan 4.420 nan 0.000 0.264 345 P C -0.286 176.658 177.300 -0.593 0.000 1.193 345 P CA 0.298 62.881 63.100 -0.862 0.000 0.763 345 P CB 0.007 31.238 31.700 -0.783 0.000 0.810 346 F N 0.412 120.160 119.950 -0.337 0.000 3.018 346 F HA -0.196 4.332 4.527 0.002 0.000 0.287 346 F C 0.574 176.240 175.800 -0.224 0.000 0.813 346 F CA 0.652 58.516 58.000 -0.227 0.000 1.209 346 F CB -2.039 36.829 39.000 -0.220 0.000 1.321 346 F HN 0.392 nan 8.300 nan 0.000 0.477 347 K N 0.732 121.071 120.400 -0.101 0.000 3.029 347 K HA 0.226 4.547 4.320 0.002 0.000 0.169 347 K C -0.396 176.182 176.600 -0.037 0.000 1.090 347 K CA -0.603 55.624 56.287 -0.100 0.000 0.883 347 K CB 0.559 32.988 32.500 -0.118 0.000 1.080 347 K HN -0.020 nan 8.250 nan 0.000 0.613 348 N N 2.001 120.701 118.700 0.000 0.000 2.475 348 N HA 0.067 4.808 4.740 0.002 0.000 0.267 348 N C 1.084 176.613 175.510 0.031 0.000 1.169 348 N CA 0.097 53.183 53.050 0.060 0.000 0.947 348 N CB 1.052 39.592 38.487 0.089 0.000 1.061 348 N HN 0.305 nan 8.380 nan 0.000 0.466 349 L N 1.605 122.844 121.223 0.027 0.000 2.179 349 L HA 0.068 4.409 4.340 0.002 0.000 0.208 349 L C 1.017 177.987 176.870 0.168 0.000 1.096 349 L CA 1.008 55.895 54.840 0.080 0.000 0.779 349 L CB 0.041 42.070 42.059 -0.050 0.000 0.922 349 L HN 0.501 nan 8.230 nan 0.000 0.443 350 K N -0.674 119.790 120.400 0.108 0.000 2.568 350 K HA 0.366 4.687 4.320 0.002 0.000 0.273 350 K C -1.415 175.131 176.600 -0.091 0.000 0.951 350 K CA -0.479 55.855 56.287 0.079 0.000 0.854 350 K CB 1.990 34.622 32.500 0.220 0.000 1.424 350 K HN -0.115 nan 8.250 nan 0.000 0.427 351 T N -0.329 114.101 114.554 -0.207 0.000 2.991 351 T HA 0.747 5.099 4.350 0.002 0.000 0.303 351 T C -0.377 173.991 174.700 -0.553 0.000 1.015 351 T CA -0.522 61.306 62.100 -0.452 0.000 1.007 351 T CB 1.556 70.233 68.868 -0.318 0.000 1.034 351 T HN 0.679 nan 8.240 nan 0.000 0.446 352 G N 1.216 109.369 108.800 -1.080 0.000 2.733 352 G HA2 0.695 4.656 3.960 0.002 0.000 0.288 352 G HA3 0.695 4.656 3.960 0.002 0.000 0.288 352 G C -1.729 172.963 174.900 -0.346 0.000 1.373 352 G CA -1.125 43.573 45.100 -0.670 0.000 0.895 352 G HN 0.834 nan 8.290 nan 0.000 0.479 353 K N 0.404 120.778 120.400 -0.044 0.000 2.616 353 K HA 0.326 4.647 4.320 0.002 0.000 0.241 353 K C -1.587 175.103 176.600 0.150 0.000 0.961 353 K CA -0.652 55.704 56.287 0.114 0.000 0.942 353 K CB 1.140 33.686 32.500 0.078 0.000 1.153 353 K HN 0.518 nan 8.250 nan 0.000 0.452 354 Y N 3.620 124.119 120.300 0.332 0.000 2.594 354 Y HA 0.055 4.606 4.550 0.002 0.000 0.344 354 Y C 1.385 177.429 175.900 0.241 0.000 1.185 354 Y CA -0.267 57.972 58.100 0.232 0.000 1.565 354 Y CB 0.734 39.276 38.460 0.136 0.000 1.415 354 Y HN 0.868 nan 8.280 nan 0.000 0.488 355 A N 4.972 127.992 122.820 0.334 0.000 1.842 355 A HA -0.120 4.202 4.320 0.002 0.000 0.217 355 A C 1.005 178.752 177.584 0.272 0.000 1.206 355 A CA 1.926 54.120 52.037 0.262 0.000 0.630 355 A CB -0.062 19.047 19.000 0.182 0.000 0.839 355 A HN 0.799 nan 8.150 nan 0.000 0.447 356 R N -4.614 116.032 120.500 0.243 0.000 2.789 356 R HA 0.508 4.849 4.340 0.002 0.000 0.279 356 R C -0.918 175.472 176.300 0.150 0.000 1.010 356 R CA -0.957 55.261 56.100 0.196 0.000 0.855 356 R CB 0.211 30.618 30.300 0.179 0.000 1.312 356 R HN 0.217 nan 8.270 nan 0.000 0.479 357 M N 1.032 120.720 119.600 0.147 0.000 2.371 357 M HA 0.382 4.864 4.480 0.002 0.000 0.301 357 M C -0.075 176.314 176.300 0.147 0.000 1.173 357 M CA -0.569 54.828 55.300 0.162 0.000 1.020 357 M CB 1.101 33.905 32.600 0.341 0.000 1.490 357 M HN 0.579 nan 8.290 nan 0.000 0.485 358 R N 1.249 121.814 120.500 0.109 0.000 3.657 358 R HA 0.478 4.819 4.340 0.002 0.000 0.220 358 R C 0.247 176.593 176.300 0.077 0.000 1.548 358 R CA -0.090 56.065 56.100 0.091 0.000 1.465 358 R CB -0.527 29.816 30.300 0.071 0.000 1.330 358 R HN 0.930 nan 8.270 nan 0.000 0.707 359 G N 0.285 109.144 108.800 0.099 0.000 2.491 359 G HA2 0.097 4.058 3.960 0.002 0.000 0.183 359 G HA3 0.097 4.058 3.960 0.002 0.000 0.183 359 G C -1.362 173.594 174.900 0.094 0.000 1.221 359 G CA -0.277 44.869 45.100 0.077 0.000 0.996 359 G HN 0.271 nan 8.290 nan 0.000 0.474 360 A N 0.420 123.276 122.820 0.060 0.000 3.118 360 A HA 0.484 4.805 4.320 0.002 0.000 0.256 360 A C 0.420 178.047 177.584 0.072 0.000 1.667 360 A CA -0.147 51.927 52.037 0.062 0.000 1.338 360 A CB -1.013 18.005 19.000 0.030 0.000 1.127 360 A HN 0.748 nan 8.150 nan 0.000 0.634 361 H N 2.022 121.115 119.070 0.039 0.000 3.191 361 H HA 0.028 4.585 4.556 0.002 0.000 0.261 361 H C 1.334 176.673 175.328 0.018 0.000 1.013 361 H CA 1.264 57.327 56.048 0.025 0.000 1.457 361 H CB 0.491 30.274 29.762 0.035 0.000 1.535 361 H HN 0.559 nan 8.280 nan 0.000 0.518 362 T N 0.833 115.462 114.554 0.125 0.000 3.284 362 T HA -0.072 4.280 4.350 0.002 0.000 0.252 362 T C 0.732 175.492 174.700 0.100 0.000 1.144 362 T CA -0.266 61.889 62.100 0.091 0.000 1.021 362 T CB -0.119 68.755 68.868 0.009 0.000 0.984 362 T HN 0.372 nan 8.240 nan 0.000 0.545 363 N N 1.013 119.841 118.700 0.213 0.000 2.716 363 N HA 0.188 4.929 4.740 0.002 0.000 0.253 363 N C -0.222 175.252 175.510 -0.060 0.000 1.170 363 N CA -0.297 52.764 53.050 0.019 0.000 0.807 363 N CB 1.267 39.718 38.487 -0.059 0.000 1.183 363 N HN -0.066 nan 8.380 nan 0.000 0.524 364 D N 1.330 121.738 120.400 0.014 0.000 2.157 364 D HA -0.172 4.469 4.640 0.002 0.000 0.191 364 D C 1.786 178.095 176.300 0.015 0.000 1.004 364 D CA 1.376 55.438 54.000 0.103 0.000 0.854 364 D CB 0.333 41.226 40.800 0.156 0.000 0.936 364 D HN 0.339 nan 8.370 nan 0.000 0.446 365 V N 0.387 120.271 119.914 -0.051 0.000 2.490 365 V HA -0.235 3.886 4.120 0.002 0.000 0.250 365 V C 2.370 178.282 176.094 -0.304 0.000 1.061 365 V CA 1.738 64.007 62.300 -0.052 0.000 1.064 365 V CB -0.433 31.390 31.823 0.000 0.000 0.670 365 V HN 0.214 nan 8.190 nan 0.000 0.461 366 K N -0.117 119.902 120.400 -0.636 0.000 2.025 366 K HA -0.193 4.129 4.320 0.002 0.000 0.207 366 K C 2.298 178.558 176.600 -0.567 0.000 1.049 366 K CA 1.458 57.203 56.287 -0.905 0.000 0.933 366 K CB -0.145 31.842 32.500 -0.855 0.000 0.714 366 K HN 0.509 nan 8.250 nan 0.000 0.438 367 Q N 0.430 119.854 119.800 -0.626 0.000 2.077 367 Q HA -0.211 4.130 4.340 0.002 0.000 0.206 367 Q C 2.194 177.738 176.000 -0.760 0.000 0.989 367 Q CA 1.648 57.034 55.803 -0.694 0.000 0.853 367 Q CB -0.215 28.189 28.738 -0.556 0.000 0.907 367 Q HN 0.274 nan 8.270 nan 0.000 0.418 368 L N 0.429 121.235 121.223 -0.694 0.000 2.083 368 L HA -0.141 4.200 4.340 0.002 0.000 0.209 368 L C 2.040 178.796 176.870 -0.191 0.000 1.083 368 L CA 1.857 56.312 54.840 -0.642 0.000 0.752 368 L CB -0.541 41.388 42.059 -0.217 0.000 0.899 368 L HN 0.120 nan 8.230 nan 0.000 0.433 369 T N -1.044 113.504 114.554 -0.010 0.000 2.867 369 T HA -0.135 4.216 4.350 0.002 0.000 0.268 369 T C 1.721 176.449 174.700 0.047 0.000 1.057 369 T CA 1.464 63.700 62.100 0.226 0.000 1.136 369 T CB -0.163 68.848 68.868 0.237 0.000 0.874 369 T HN 0.442 nan 8.240 nan 0.000 0.466 370 E N 0.875 120.969 120.200 -0.176 0.000 2.107 370 E HA 0.006 4.357 4.350 0.002 0.000 0.191 370 E C 2.546 178.935 176.600 -0.351 0.000 0.982 370 E CA 0.801 57.049 56.400 -0.252 0.000 0.809 370 E CB -0.144 29.379 29.700 -0.294 0.000 0.756 370 E HN 0.473 nan 8.360 nan 0.000 0.459 371 A N 0.762 123.306 122.820 -0.460 0.000 1.930 371 A HA -0.126 4.195 4.320 0.002 0.000 0.217 371 A C 2.425 179.827 177.584 -0.302 0.000 1.175 371 A CA 0.958 52.667 52.037 -0.546 0.000 0.627 371 A CB -0.515 18.130 19.000 -0.592 0.000 0.815 371 A HN 0.113 nan 8.150 nan 0.000 0.443 372 V N 0.039 119.848 119.914 -0.175 0.000 2.407 372 V HA -0.315 3.806 4.120 0.002 0.000 0.248 372 V C 2.634 178.728 176.094 0.001 0.000 1.055 372 V CA 2.283 64.475 62.300 -0.180 0.000 1.049 372 V CB -0.853 30.887 31.823 -0.137 0.000 0.662 372 V HN 0.653 nan 8.190 nan 0.000 0.455 373 Q N -0.404 119.403 119.800 0.011 0.000 2.049 373 Q HA -0.163 4.178 4.340 0.002 0.000 0.198 373 Q C 2.386 178.479 176.000 0.155 0.000 0.971 373 Q CA 1.233 57.095 55.803 0.098 0.000 0.833 373 Q CB -0.201 28.380 28.738 -0.261 0.000 0.896 373 Q HN 0.580 nan 8.270 nan 0.000 0.434 374 K N 0.731 121.095 120.400 -0.059 0.000 2.009 374 K HA -0.156 4.165 4.320 0.002 0.000 0.210 374 K C 2.089 178.682 176.600 -0.012 0.000 1.049 374 K CA 1.314 57.559 56.287 -0.070 0.000 0.929 374 K CB -0.235 31.991 32.500 -0.456 0.000 0.714 374 K HN 0.201 nan 8.250 nan 0.000 0.440 375 I N 0.980 121.526 120.570 -0.041 0.000 2.226 375 I HA -0.263 3.908 4.170 0.002 0.000 0.245 375 I C 2.123 178.297 176.117 0.097 0.000 1.100 375 I CA 1.308 62.599 61.300 -0.015 0.000 1.374 375 I CB -0.508 37.496 38.000 0.008 0.000 1.057 375 I HN 0.209 nan 8.210 nan 0.000 0.413 376 T N -0.320 114.358 114.554 0.206 0.000 2.867 376 T HA -0.131 4.221 4.350 0.002 0.000 0.268 376 T C 1.887 176.535 174.700 -0.085 0.000 1.057 376 T CA 1.662 63.795 62.100 0.055 0.000 1.136 376 T CB -0.260 68.560 68.868 -0.080 0.000 0.874 376 T HN 0.351 nan 8.240 nan 0.000 0.466 377 T N 2.046 116.668 114.554 0.113 0.000 2.639 377 T HA -0.082 4.269 4.350 0.002 0.000 0.261 377 T C 1.958 176.697 174.700 0.065 0.000 1.053 377 T CA 1.190 63.428 62.100 0.230 0.000 1.158 377 T CB -0.291 68.818 68.868 0.402 0.000 0.863 377 T HN 0.508 nan 8.240 nan 0.000 0.413 378 E N 0.856 121.005 120.200 -0.084 0.000 2.114 378 E HA -0.174 4.177 4.350 0.002 0.000 0.199 378 E C 2.417 178.937 176.600 -0.135 0.000 1.008 378 E CA 1.387 57.626 56.400 -0.269 0.000 0.810 378 E CB -0.235 29.140 29.700 -0.542 0.000 0.739 378 E HN 0.333 nan 8.360 nan 0.000 0.456 379 S N 0.390 116.063 115.700 -0.046 0.000 2.368 379 S HA -0.138 4.333 4.470 0.002 0.000 0.225 379 S C 1.977 176.509 174.600 -0.114 0.000 1.030 379 S CA 0.820 59.066 58.200 0.077 0.000 0.999 379 S CB -0.169 63.086 63.200 0.092 0.000 0.844 379 S HN 0.190 nan 8.310 nan 0.000 0.459 380 I N 0.942 121.366 120.570 -0.243 0.000 2.179 380 I HA -0.130 4.041 4.170 0.002 0.000 0.242 380 I C 2.332 178.253 176.117 -0.327 0.000 1.088 380 I CA 1.023 62.066 61.300 -0.429 0.000 1.357 380 I CB -0.501 37.159 38.000 -0.568 0.000 1.051 380 I HN 0.194 nan 8.210 nan 0.000 0.409 381 V N 1.323 121.103 119.914 -0.225 0.000 2.287 381 V HA -0.292 3.830 4.120 0.002 0.000 0.248 381 V C 2.231 178.276 176.094 -0.082 0.000 1.053 381 V CA 2.041 64.289 62.300 -0.086 0.000 1.027 381 V CB -0.397 31.492 31.823 0.111 0.000 0.646 381 V HN 0.351 nan 8.190 nan 0.000 0.447 382 I N -2.125 118.209 120.570 -0.393 0.000 2.480 382 I HA -0.114 4.057 4.170 0.002 0.000 0.251 382 I C 1.948 177.392 176.117 -1.122 0.000 1.124 382 I CA 1.233 62.042 61.300 -0.819 0.000 1.444 382 I CB -0.161 36.938 38.000 -1.500 0.000 1.098 382 I HN 0.398 nan 8.210 nan 0.000 0.428 383 W N 0.083 120.991 121.300 -0.653 0.000 2.725 383 W HA 0.381 5.042 4.660 0.002 0.000 0.336 383 W C 1.290 177.281 176.519 -0.880 0.000 1.012 383 W CA 0.531 57.362 57.345 -0.856 0.000 1.566 383 W CB 0.074 28.874 29.460 -1.100 0.000 1.068 383 W HN 0.249 nan 8.180 nan 0.000 0.546 384 G N 2.649 110.991 108.800 -0.763 0.000 2.137 384 G HA2 -0.284 3.677 3.960 0.002 0.000 0.237 384 G HA3 -0.284 3.677 3.960 0.002 0.000 0.237 384 G C 0.055 174.835 174.900 -0.201 0.000 1.002 384 G CA 0.833 45.692 45.100 -0.401 0.000 0.702 384 G HN 0.354 nan 8.290 nan 0.000 0.515 385 K N -1.762 118.467 120.400 -0.286 0.000 2.615 385 K HA 0.696 5.017 4.320 0.002 0.000 0.291 385 K C -0.313 176.168 176.600 -0.199 0.000 1.017 385 K CA -0.400 55.776 56.287 -0.184 0.000 0.882 385 K CB 0.617 33.145 32.500 0.046 0.000 1.522 385 K HN 0.563 nan 8.250 nan 0.000 0.412 386 T N -0.269 114.227 114.554 -0.096 0.000 2.882 386 T HA 0.527 4.878 4.350 0.002 0.000 0.287 386 T C -2.187 172.460 174.700 -0.089 0.000 0.992 386 T CA -1.500 60.538 62.100 -0.103 0.000 1.076 386 T CB 1.074 69.908 68.868 -0.056 0.000 0.961 386 T HN 0.491 nan 8.240 nan 0.000 0.490 387 P HA 0.365 nan 4.420 nan 0.000 0.282 387 P C -1.004 176.146 177.300 -0.248 0.000 1.259 387 P CA -0.838 62.083 63.100 -0.300 0.000 0.826 387 P CB 1.042 32.430 31.700 -0.519 0.000 1.064 388 K N 1.547 121.787 120.400 -0.268 0.000 2.234 388 K HA 0.384 4.705 4.320 0.002 0.000 0.282 388 K C -1.128 175.330 176.600 -0.236 0.000 1.039 388 K CA -0.195 56.008 56.287 -0.140 0.000 0.928 388 K CB -0.053 32.369 32.500 -0.130 0.000 1.039 388 K HN 0.150 nan 8.250 nan 0.000 0.470 389 F N 2.695 122.581 119.950 -0.106 0.000 2.399 389 F HA 0.395 4.923 4.527 0.002 0.000 0.328 389 F C 0.313 176.028 175.800 -0.140 0.000 1.084 389 F CA -0.460 57.479 58.000 -0.103 0.000 1.053 389 F CB 1.644 40.607 39.000 -0.062 0.000 1.209 389 F HN 0.342 nan 8.300 nan 0.000 0.502 390 K N 4.011 124.434 120.400 0.038 0.000 2.530 390 K HA 0.425 4.746 4.320 0.002 0.000 0.230 390 K C -1.345 175.250 176.600 -0.008 0.000 1.002 390 K CA -0.331 55.944 56.287 -0.020 0.000 1.014 390 K CB 0.982 33.482 32.500 -0.000 0.000 1.286 390 K HN 0.473 nan 8.250 nan 0.000 0.480 391 L N 4.592 125.730 121.223 -0.140 0.000 2.290 391 L HA 0.278 4.619 4.340 0.002 0.000 0.284 391 L C -1.668 175.187 176.870 -0.025 0.000 1.078 391 L CA -1.918 52.821 54.840 -0.169 0.000 0.815 391 L CB 0.614 42.323 42.059 -0.583 0.000 1.162 391 L HN 0.309 nan 8.230 nan 0.000 0.435 392 P HA 0.160 nan 4.420 nan 0.000 0.231 392 P C -0.521 176.855 177.300 0.127 0.000 1.756 392 P CA 0.501 63.663 63.100 0.103 0.000 0.990 392 P CB 0.291 32.064 31.700 0.122 0.000 1.973 393 I N -0.737 119.917 120.570 0.141 0.000 3.093 393 I HA 0.243 4.415 4.170 0.002 0.000 0.308 393 I C -0.926 175.276 176.117 0.142 0.000 1.303 393 I CA -1.032 60.368 61.300 0.168 0.000 0.975 393 I CB 2.699 40.835 38.000 0.227 0.000 1.286 393 I HN -0.239 nan 8.210 nan 0.000 0.459 394 Q N 4.510 124.347 119.800 0.062 0.000 2.307 394 Q HA 0.087 4.428 4.340 0.002 0.000 0.259 394 Q C 0.680 176.515 176.000 -0.275 0.000 0.998 394 Q CA 0.150 55.911 55.803 -0.070 0.000 0.923 394 Q CB 1.490 30.216 28.738 -0.020 0.000 1.196 394 Q HN 0.603 nan 8.270 nan 0.000 0.416 395 K N 3.204 123.135 120.400 -0.782 0.000 2.189 395 K HA -0.264 4.057 4.320 0.002 0.000 0.207 395 K C 0.460 176.733 176.600 -0.545 0.000 1.046 395 K CA 2.137 57.511 56.287 -1.521 0.000 0.928 395 K CB 0.372 31.997 32.500 -1.460 0.000 0.720 395 K HN 0.431 nan 8.250 nan 0.000 0.458 396 E N -0.598 119.434 120.200 -0.279 0.000 2.358 396 E HA -0.038 4.313 4.350 0.002 0.000 0.195 396 E C 1.591 178.170 176.600 -0.035 0.000 1.010 396 E CA 1.325 57.649 56.400 -0.127 0.000 0.856 396 E CB 0.259 29.905 29.700 -0.090 0.000 0.795 396 E HN 0.368 nan 8.360 nan 0.000 0.504 397 T N -0.201 114.380 114.554 0.045 0.000 2.976 397 T HA -0.069 4.282 4.350 0.002 0.000 0.257 397 T C 1.235 176.123 174.700 0.313 0.000 1.051 397 T CA 0.327 62.556 62.100 0.216 0.000 1.141 397 T CB -0.177 68.828 68.868 0.228 0.000 0.881 397 T HN 0.370 nan 8.240 nan 0.000 0.461 398 W N 2.597 123.927 121.300 0.050 0.000 2.407 398 W HA -0.040 4.622 4.660 0.002 0.000 0.305 398 W C 1.551 178.145 176.519 0.125 0.000 1.196 398 W CA 0.977 58.374 57.345 0.087 0.000 1.311 398 W CB -0.104 29.385 29.460 0.048 0.000 1.135 398 W HN 0.315 nan 8.180 nan 0.000 0.514 399 E N -0.302 119.983 120.200 0.142 0.000 2.331 399 E HA -0.175 4.176 4.350 0.002 0.000 0.199 399 E C 1.865 178.308 176.600 -0.261 0.000 1.008 399 E CA 1.613 58.026 56.400 0.021 0.000 0.843 399 E CB -0.198 29.491 29.700 -0.018 0.000 0.761 399 E HN 0.193 nan 8.360 nan 0.000 0.507 400 T N -1.036 113.339 114.554 -0.298 0.000 3.035 400 T HA -0.023 4.328 4.350 0.002 0.000 0.259 400 T C 0.790 174.990 174.700 -0.833 0.000 1.078 400 T CA 0.640 62.358 62.100 -0.637 0.000 1.132 400 T CB 0.006 68.384 68.868 -0.817 0.000 0.900 400 T HN 0.345 nan 8.240 nan 0.000 0.480 401 W N -0.276 120.848 121.300 -0.294 0.000 2.555 401 W HA 0.300 4.961 4.660 0.002 0.000 0.324 401 W C 1.788 178.080 176.519 -0.379 0.000 0.973 401 W CA -1.316 55.866 57.345 -0.272 0.000 1.481 401 W CB 0.276 29.745 29.460 0.014 0.000 1.064 401 W HN 0.272 nan 8.180 nan 0.000 0.543 402 W N 1.125 122.151 121.300 -0.456 0.000 2.409 402 W HA -0.116 4.545 4.660 0.002 0.000 0.299 402 W C 1.682 177.989 176.519 -0.352 0.000 1.203 402 W CA 1.921 58.868 57.345 -0.662 0.000 1.298 402 W CB -1.579 26.825 29.460 -1.760 0.000 1.127 402 W HN -0.115 nan 8.180 nan 0.000 0.528 403 T N -0.956 112.565 114.554 -1.722 0.000 2.946 403 T HA -0.196 4.155 4.350 0.002 0.000 0.271 403 T C 1.403 175.869 174.700 -0.390 0.000 1.104 403 T CA 1.476 62.749 62.100 -1.377 0.000 1.114 403 T CB -0.512 67.385 68.868 -1.618 0.000 0.867 403 T HN 0.098 nan 8.240 nan 0.000 0.513 404 E N 0.277 120.185 120.200 -0.487 0.000 2.502 404 E HA 0.056 4.408 4.350 0.002 0.000 0.194 404 E C 0.110 176.341 176.600 -0.615 0.000 1.062 404 E CA 0.478 56.574 56.400 -0.506 0.000 0.867 404 E CB 0.067 29.381 29.700 -0.644 0.000 0.888 404 E HN 0.857 nan 8.360 nan 0.000 0.510 405 Y N -2.554 117.816 120.300 0.116 0.000 2.610 405 Y HA 0.160 4.711 4.550 0.002 0.000 0.254 405 Y C 0.638 176.661 175.900 0.206 0.000 1.110 405 Y CA -0.808 57.365 58.100 0.122 0.000 1.238 405 Y CB 0.246 38.753 38.460 0.079 0.000 1.322 405 Y HN 0.016 nan 8.280 nan 0.000 0.547 406 W N 3.594 124.993 121.300 0.165 0.000 2.216 406 W HA 0.133 4.794 4.660 0.002 0.000 0.326 406 W C 0.203 176.766 176.519 0.073 0.000 1.319 406 W CA 0.659 58.134 57.345 0.216 0.000 1.213 406 W CB 0.988 30.707 29.460 0.432 0.000 1.171 406 W HN 0.252 nan 8.180 nan 0.000 0.557 407 Q N 2.961 122.524 119.800 -0.395 0.000 2.113 407 Q HA 0.172 4.513 4.340 0.002 0.000 0.225 407 Q C 0.328 175.973 176.000 -0.590 0.000 0.786 407 Q CA -0.208 55.362 55.803 -0.388 0.000 0.989 407 Q CB 1.418 29.939 28.738 -0.362 0.000 1.174 407 Q HN 0.396 nan 8.270 nan 0.000 0.470 408 A N 0.735 122.964 122.820 -0.985 0.000 2.257 408 A HA 0.360 4.681 4.320 0.002 0.000 0.289 408 A C 1.031 178.280 177.584 -0.558 0.000 1.095 408 A CA 0.031 51.418 52.037 -1.083 0.000 0.836 408 A CB 0.447 18.232 19.000 -2.025 0.000 1.111 408 A HN 0.196 nan 8.150 nan 0.000 0.497 409 T N -2.452 111.746 114.554 -0.593 0.000 3.069 409 T HA 0.219 4.571 4.350 0.002 0.000 0.252 409 T C 0.200 174.976 174.700 0.125 0.000 1.053 409 T CA -0.149 61.855 62.100 -0.159 0.000 0.964 409 T CB -0.424 68.355 68.868 -0.148 0.000 1.005 409 T HN 0.684 nan 8.240 nan 0.000 0.532 410 W N 0.525 122.063 121.300 0.396 0.000 2.799 410 W HA 0.774 5.435 4.660 0.002 0.000 0.349 410 W C -1.466 175.424 176.519 0.619 0.000 1.100 410 W CA -1.928 55.669 57.345 0.421 0.000 1.174 410 W CB 0.912 30.584 29.460 0.353 0.000 1.427 410 W HN -0.138 nan 8.180 nan 0.000 0.547 411 I N 3.230 124.284 120.570 0.807 0.000 2.478 411 I HA 0.261 4.432 4.170 0.002 0.000 0.287 411 I C -2.102 174.112 176.117 0.163 0.000 1.042 411 I CA -2.212 59.377 61.300 0.481 0.000 1.067 411 I CB 2.148 40.252 38.000 0.175 0.000 1.233 411 I HN -0.007 nan 8.210 nan 0.000 0.431 412 P HA 0.267 nan 4.420 nan 0.000 0.278 412 P C -0.998 176.015 177.300 -0.480 0.000 1.266 412 P CA -0.484 62.582 63.100 -0.056 0.000 0.807 412 P CB 1.019 32.842 31.700 0.205 0.000 1.094 413 E N 0.552 120.577 120.200 -0.291 0.000 2.301 413 E HA 0.294 4.645 4.350 0.002 0.000 0.275 413 E C -0.586 175.866 176.600 -0.247 0.000 1.030 413 E CA 0.082 56.222 56.400 -0.433 0.000 0.852 413 E CB 0.512 30.089 29.700 -0.206 0.000 1.060 413 E HN 0.464 nan 8.360 nan 0.000 0.401 414 W N 0.647 121.847 121.300 -0.168 0.000 3.127 414 W HA 0.496 5.157 4.660 0.002 0.000 0.330 414 W C -0.404 175.836 176.519 -0.464 0.000 1.187 414 W CA -1.072 56.081 57.345 -0.320 0.000 1.198 414 W CB 0.123 29.235 29.460 -0.581 0.000 1.408 414 W HN 0.417 nan 8.180 nan 0.000 0.529 415 E N 0.629 120.709 120.200 -0.200 0.000 2.370 415 E HA 0.797 5.148 4.350 0.002 0.000 0.259 415 E C -1.587 174.646 176.600 -0.611 0.000 0.947 415 E CA -1.226 54.961 56.400 -0.355 0.000 0.809 415 E CB 2.124 31.773 29.700 -0.084 0.000 1.300 415 E HN 0.290 nan 8.360 nan 0.000 0.419 416 F N 0.292 120.230 119.950 -0.020 0.000 2.477 416 F HA 0.322 4.850 4.527 0.002 0.000 0.335 416 F C -0.487 175.303 175.800 -0.016 0.000 1.130 416 F CA -1.169 56.795 58.000 -0.059 0.000 0.948 416 F CB 1.993 40.957 39.000 -0.060 0.000 1.154 416 F HN 0.115 nan 8.300 nan 0.000 0.439 417 V N 3.865 123.861 119.914 0.136 0.000 2.385 417 V HA 0.121 4.242 4.120 0.002 0.000 0.269 417 V C 0.253 176.403 176.094 0.093 0.000 1.043 417 V CA -0.198 62.160 62.300 0.096 0.000 0.906 417 V CB 0.903 32.768 31.823 0.069 0.000 0.995 417 V HN 0.815 nan 8.190 nan 0.000 0.467 418 N N 2.107 120.854 118.700 0.079 0.000 2.356 418 N HA 0.026 4.767 4.740 0.002 0.000 0.178 418 N C 0.156 175.688 175.510 0.038 0.000 1.075 418 N CA 0.124 53.209 53.050 0.057 0.000 0.889 418 N CB 0.427 38.945 38.487 0.052 0.000 0.999 418 N HN 0.598 nan 8.380 nan 0.000 0.464 419 T N 2.935 117.511 114.554 0.037 0.000 2.756 419 T HA 0.252 4.603 4.350 0.002 0.000 0.290 419 T C -2.565 172.141 174.700 0.011 0.000 0.985 419 T CA -1.407 60.706 62.100 0.022 0.000 0.955 419 T CB 1.577 70.460 68.868 0.026 0.000 0.930 419 T HN -0.005 nan 8.240 nan 0.000 0.451 420 P HA 0.153 nan 4.420 nan 0.000 0.260 420 P C -2.213 175.058 177.300 -0.047 0.000 1.207 420 P CA -0.949 62.133 63.100 -0.030 0.000 0.780 420 P CB -0.325 31.350 31.700 -0.042 0.000 0.789 421 P HA 0.170 nan 4.420 nan 0.000 0.274 421 P C 0.623 177.817 177.300 -0.176 0.000 1.237 421 P CA -0.405 62.654 63.100 -0.069 0.000 0.793 421 P CB 1.520 33.206 31.700 -0.023 0.000 0.977 422 L N 1.753 122.828 121.223 -0.247 0.000 2.416 422 L HA -0.035 4.306 4.340 0.002 0.000 0.216 422 L C 2.274 178.581 176.870 -0.939 0.000 1.098 422 L CA 0.404 54.920 54.840 -0.540 0.000 0.840 422 L CB -0.001 41.765 42.059 -0.488 0.000 0.981 422 L HN 0.251 nan 8.230 nan 0.000 0.462 423 V N -0.703 118.888 119.914 -0.539 0.000 3.241 423 V HA -0.222 3.900 4.120 0.002 0.000 0.269 423 V C 2.280 178.153 176.094 -0.368 0.000 1.151 423 V CA 1.833 63.856 62.300 -0.462 0.000 1.158 423 V CB -0.586 31.186 31.823 -0.086 0.000 0.764 423 V HN 0.561 nan 8.190 nan 0.000 0.508 424 K N 0.692 120.895 120.400 -0.329 0.000 2.148 424 K HA -0.091 4.230 4.320 0.002 0.000 0.204 424 K C 1.813 178.239 176.600 -0.291 0.000 1.050 424 K CA 2.212 58.376 56.287 -0.205 0.000 0.942 424 K CB -0.688 31.699 32.500 -0.189 0.000 0.724 424 K HN 0.476 nan 8.250 nan 0.000 0.446 425 L N -0.118 120.770 121.223 -0.559 0.000 2.465 425 L HA 0.064 4.406 4.340 0.002 0.000 0.224 425 L C 0.833 177.391 176.870 -0.520 0.000 1.145 425 L CA 1.058 55.538 54.840 -0.601 0.000 0.834 425 L CB -0.155 41.387 42.059 -0.862 0.000 0.944 425 L HN 0.377 nan 8.230 nan 0.000 0.451 426 W N -2.546 118.545 121.300 -0.348 0.000 2.865 426 W HA 0.222 4.883 4.660 0.002 0.000 0.300 426 W C 0.191 176.529 176.519 -0.303 0.000 1.096 426 W CA -0.538 56.537 57.345 -0.449 0.000 1.524 426 W CB -0.568 28.286 29.460 -1.010 0.000 0.991 426 W HN -0.077 nan 8.180 nan 0.000 0.571 427 Y N 3.037 123.345 120.300 0.013 0.000 2.751 427 Y HA 0.198 4.750 4.550 0.002 0.000 0.333 427 Y C 0.737 176.674 175.900 0.062 0.000 1.122 427 Y CA -0.190 57.964 58.100 0.090 0.000 1.367 427 Y CB 0.194 38.712 38.460 0.096 0.000 1.242 427 Y HN -0.337 nan 8.280 nan 0.000 0.505 428 Q N 0.000 119.949 119.800 0.248 0.000 2.315 428 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 428 Q CA 0.000 55.892 55.803 0.149 0.000 1.022 428 Q CB 0.000 28.802 28.738 0.107 0.000 1.108 428 Q HN 0.000 nan 8.270 nan 0.000 0.481