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 3ox4_1_A DATA FIRST_RESID 2 DATA SEQUENCE ASSTFYIPFV NEMGEGSLEK AIKDLNGSGF KNALIVSDAF MNKSGVVKQV DATA SEQUENCE ADLLKAQGIN SAVYDGVMPN PTVTAVLEGL KILKDNNSDF VISLGGGSPH DATA SEQUENCE DCAKAIALVA TNGGEVKDYE GIDKSKKPAL PLMSINTTAG TASEMTRFCI DATA SEQUENCE ITDEVRHVKM AIVDRHVTPM VSVNDPLLMV GMPKGLTAAT GMDALTHAFE DATA SEQUENCE AYSSTAATPI TDACALKAAS MIAKNLKTAC DNGKDMPARE AMAYAQFLAG DATA SEQUENCE MAFNNASLGY VHAMAHQLGG YYNLPHGVCN AVLLPHVLAY NASVVAGRLK DATA SEQUENCE DVGVAMGLDI ANLGDKEGAE ATIQAVRDLA ASIGIPANLT ELGAKKEDVP DATA SEQUENCE LLADHALKDA CALTNPRQGD QKEVEELFLS AF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.582 177.584 -0.003 0.000 1.274 2 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 2 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 3 S N -0.031 115.666 115.700 -0.006 0.000 3.477 3 S HA -0.038 4.432 4.470 -0.001 0.000 0.426 3 S C 0.147 174.747 174.600 -0.000 0.000 0.874 3 S CA 1.362 59.560 58.200 -0.003 0.000 1.341 3 S CB -1.535 61.666 63.200 0.002 0.000 0.917 3 S HN 2.499 nan 8.310 nan 0.000 0.607 4 S N 1.892 117.587 115.700 -0.008 0.000 2.697 4 S HA 0.922 5.391 4.470 -0.001 0.000 0.289 4 S C -0.613 173.961 174.600 -0.043 0.000 1.149 4 S CA -0.325 57.872 58.200 -0.005 0.000 0.850 4 S CB 2.412 65.619 63.200 0.011 0.000 1.151 4 S HN 0.626 nan 8.310 nan 0.000 0.491 5 T N 1.656 116.165 114.554 -0.075 0.000 2.921 5 T HA 0.527 4.877 4.350 -0.001 0.000 0.297 5 T C -1.808 172.725 174.700 -0.280 0.000 1.013 5 T CA -0.298 61.652 62.100 -0.250 0.000 0.990 5 T CB 0.974 69.573 68.868 -0.448 0.000 1.023 5 T HN 0.559 nan 8.240 nan 0.000 0.447 6 F N 3.919 123.616 119.950 -0.422 0.000 2.361 6 F HA 0.612 5.139 4.527 -0.001 0.000 0.364 6 F C -1.288 174.265 175.800 -0.411 0.000 1.117 6 F CA -0.990 56.823 58.000 -0.312 0.000 1.071 6 F CB 0.451 39.341 39.000 -0.184 0.000 1.188 6 F HN 0.509 nan 8.300 nan 0.000 0.464 7 Y N 6.885 126.805 120.300 -0.633 0.000 2.361 7 Y HA 0.730 5.279 4.550 -0.001 0.000 0.332 7 Y C -0.011 175.472 175.900 -0.694 0.000 1.101 7 Y CA -0.911 56.866 58.100 -0.539 0.000 1.137 7 Y CB 1.607 39.776 38.460 -0.484 0.000 1.207 7 Y HN 0.584 nan 8.280 nan 0.000 0.463 8 I N 2.839 123.231 120.570 -0.298 0.000 2.739 8 I HA 0.314 4.483 4.170 -0.001 0.000 0.295 8 I C -3.029 172.975 176.117 -0.188 0.000 1.677 8 I CA -2.053 59.086 61.300 -0.269 0.000 0.976 8 I CB 2.169 40.068 38.000 -0.169 0.000 1.430 8 I HN 0.339 nan 8.210 nan 0.000 0.525 9 P HA 0.257 nan 4.420 nan 0.000 0.269 9 P C 0.023 177.322 177.300 -0.002 0.000 1.215 9 P CA 0.001 63.072 63.100 -0.050 0.000 0.780 9 P CB 0.314 32.046 31.700 0.053 0.000 0.898 10 F N 0.520 120.505 119.950 0.058 0.000 2.216 10 F HA -0.062 4.464 4.527 -0.001 0.000 0.300 10 F C 1.040 176.874 175.800 0.056 0.000 1.085 10 F CA 1.295 59.330 58.000 0.057 0.000 1.326 10 F CB -0.059 38.967 39.000 0.044 0.000 1.027 10 F HN 0.003 nan 8.300 nan 0.000 0.497 11 V N 0.658 120.717 119.914 0.243 0.000 2.623 11 V HA 0.320 4.439 4.120 -0.001 0.000 0.304 11 V C -0.877 175.274 176.094 0.095 0.000 1.054 11 V CA -1.083 61.302 62.300 0.142 0.000 0.882 11 V CB 1.929 33.820 31.823 0.113 0.000 1.002 11 V HN 0.042 nan 8.190 nan 0.000 0.424 12 N N 3.426 122.150 118.700 0.040 0.000 2.540 12 N HA 0.337 5.076 4.740 -0.001 0.000 0.275 12 N C -1.096 174.337 175.510 -0.128 0.000 1.053 12 N CA -0.618 52.403 53.050 -0.048 0.000 0.876 12 N CB 2.366 40.791 38.487 -0.104 0.000 1.284 12 N HN 0.605 nan 8.380 nan 0.000 0.518 13 E N 2.504 122.644 120.200 -0.100 0.000 2.283 13 E HA 0.451 4.801 4.350 -0.001 0.000 0.278 13 E C -0.000 176.495 176.600 -0.174 0.000 1.027 13 E CA 0.053 56.393 56.400 -0.100 0.000 0.843 13 E CB 1.848 31.520 29.700 -0.046 0.000 1.062 13 E HN 0.491 nan 8.360 nan 0.000 0.401 14 M N 0.283 119.769 119.600 -0.190 0.000 2.575 14 M HA 0.583 5.063 4.480 -0.001 0.000 0.284 14 M C -0.024 176.144 176.300 -0.220 0.000 1.253 14 M CA -0.669 54.452 55.300 -0.299 0.000 0.861 14 M CB 2.734 35.009 32.600 -0.543 0.000 1.733 14 M HN 0.643 nan 8.290 nan 0.000 0.462 15 G N 1.293 109.936 108.800 -0.263 0.000 2.707 15 G HA2 -0.134 3.826 3.960 -0.001 0.000 0.686 15 G HA3 -0.134 3.826 3.960 -0.001 0.000 0.686 15 G C -0.879 173.988 174.900 -0.054 0.000 1.315 15 G CA -0.671 44.359 45.100 -0.117 0.000 0.832 15 G HN 1.022 nan 8.290 nan 0.000 0.573 16 E N 0.402 120.595 120.200 -0.012 0.000 2.493 16 E HA 0.385 4.735 4.350 -0.001 0.000 0.255 16 E C 1.524 178.125 176.600 0.001 0.000 0.999 16 E CA 1.398 57.798 56.400 0.000 0.000 0.934 16 E CB -0.417 29.292 29.700 0.016 0.000 0.940 16 E HN 2.431 nan 8.360 nan 0.000 0.473 17 G N 3.092 111.892 108.800 -0.000 0.000 2.175 17 G HA2 -0.365 3.594 3.960 -0.001 0.000 0.244 17 G HA3 -0.365 3.594 3.960 -0.001 0.000 0.244 17 G C 0.937 175.837 174.900 -0.001 0.000 0.982 17 G CA 0.635 45.737 45.100 0.004 0.000 0.641 17 G HN 0.819 nan 8.290 nan 0.000 0.527 18 S N -0.341 115.350 115.700 -0.014 0.000 2.423 18 S HA 0.086 4.555 4.470 -0.001 0.000 0.231 18 S C 2.249 176.845 174.600 -0.006 0.000 1.014 18 S CA 1.602 59.791 58.200 -0.020 0.000 0.965 18 S CB -0.074 63.095 63.200 -0.052 0.000 0.785 18 S HN 1.125 nan 8.310 nan 0.000 0.495 19 L N 1.961 123.185 121.223 0.001 0.000 2.017 19 L HA 0.006 4.345 4.340 -0.001 0.000 0.208 19 L C 2.363 179.246 176.870 0.023 0.000 1.073 19 L CA 1.919 56.768 54.840 0.016 0.000 0.745 19 L CB -0.848 41.224 42.059 0.022 0.000 0.894 19 L HN 0.289 nan 8.230 nan 0.000 0.432 20 E N -0.655 119.557 120.200 0.020 0.000 2.106 20 E HA -0.224 4.126 4.350 -0.001 0.000 0.192 20 E C 2.053 178.665 176.600 0.021 0.000 0.984 20 E CA 0.843 57.257 56.400 0.022 0.000 0.806 20 E CB -0.157 29.554 29.700 0.019 0.000 0.750 20 E HN 0.318 nan 8.360 nan 0.000 0.458 21 K N 1.232 121.641 120.400 0.015 0.000 2.002 21 K HA -0.130 4.190 4.320 -0.001 0.000 0.209 21 K C 2.097 178.707 176.600 0.017 0.000 1.048 21 K CA 1.369 57.664 56.287 0.012 0.000 0.930 21 K CB -0.284 32.220 32.500 0.006 0.000 0.714 21 K HN 0.082 nan 8.250 nan 0.000 0.438 22 A N 1.850 124.681 122.820 0.019 0.000 1.883 22 A HA -0.169 4.150 4.320 -0.001 0.000 0.217 22 A C 2.193 179.801 177.584 0.040 0.000 1.186 22 A CA 1.615 53.669 52.037 0.028 0.000 0.624 22 A CB -0.473 18.545 19.000 0.030 0.000 0.822 22 A HN 0.315 nan 8.150 nan 0.000 0.444 23 I N -0.131 120.467 120.570 0.047 0.000 2.252 23 I HA -0.182 3.987 4.170 -0.001 0.000 0.245 23 I C 2.363 178.508 176.117 0.048 0.000 1.102 23 I CA 1.790 63.127 61.300 0.061 0.000 1.385 23 I CB -1.178 36.860 38.000 0.064 0.000 1.064 23 I HN 0.459 nan 8.210 nan 0.000 0.414 24 K N 0.970 121.391 120.400 0.035 0.000 2.103 24 K HA -0.228 4.091 4.320 -0.001 0.000 0.207 24 K C 1.397 178.008 176.600 0.019 0.000 1.048 24 K CA 1.694 57.996 56.287 0.025 0.000 0.930 24 K CB -0.015 32.496 32.500 0.019 0.000 0.716 24 K HN 0.183 nan 8.250 nan 0.000 0.444 25 D N 0.739 121.149 120.400 0.018 0.000 2.350 25 D HA -0.090 4.550 4.640 -0.001 0.000 0.216 25 D C 1.531 177.835 176.300 0.006 0.000 0.968 25 D CA 0.611 54.616 54.000 0.009 0.000 0.894 25 D CB 0.111 40.917 40.800 0.011 0.000 0.909 25 D HN 0.296 nan 8.370 nan 0.000 0.520 26 L N -0.125 121.109 121.223 0.019 0.000 2.492 26 L HA 0.031 4.371 4.340 -0.001 0.000 0.223 26 L C 0.963 177.837 176.870 0.006 0.000 1.132 26 L CA -0.056 54.796 54.840 0.020 0.000 0.850 26 L CB -0.293 41.786 42.059 0.034 0.000 0.966 26 L HN -0.088 nan 8.230 nan 0.000 0.454 27 N N 0.254 118.957 118.700 0.006 0.000 2.468 27 N HA 0.149 4.888 4.740 -0.001 0.000 0.265 27 N C 1.076 176.568 175.510 -0.030 0.000 1.199 27 N CA 0.734 53.782 53.050 -0.002 0.000 0.928 27 N CB 0.489 38.979 38.487 0.005 0.000 1.059 27 N HN 0.248 nan 8.380 nan 0.000 0.467 28 G N 1.435 110.208 108.800 -0.044 0.000 2.195 28 G HA2 -0.356 3.603 3.960 -0.001 0.000 0.246 28 G HA3 -0.356 3.603 3.960 -0.001 0.000 0.246 28 G C 0.986 175.812 174.900 -0.123 0.000 0.984 28 G CA 0.518 45.576 45.100 -0.069 0.000 0.633 28 G HN 0.742 nan 8.290 nan 0.000 0.525 29 S N -0.084 115.521 115.700 -0.159 0.000 2.419 29 S HA 0.321 4.791 4.470 -0.001 0.000 0.233 29 S C 2.421 176.728 174.600 -0.489 0.000 1.016 29 S CA 1.849 59.864 58.200 -0.310 0.000 0.974 29 S CB -0.179 62.837 63.200 -0.306 0.000 0.786 29 S HN 2.482 nan 8.310 nan 0.000 0.492 30 G N -0.224 108.370 108.800 -0.343 0.000 2.159 30 G HA2 -0.171 3.789 3.960 -0.001 0.000 0.227 30 G HA3 -0.171 3.789 3.960 -0.001 0.000 0.227 30 G C -0.229 174.502 174.900 -0.281 0.000 0.986 30 G CA -0.140 44.776 45.100 -0.308 0.000 0.651 30 G HN 0.427 nan 8.290 nan 0.000 0.523 31 F N 0.572 120.465 119.950 -0.095 0.000 2.394 31 F HA 0.636 5.162 4.527 -0.001 0.000 0.340 31 F C 1.299 177.137 175.800 0.063 0.000 1.105 31 F CA -0.339 57.630 58.000 -0.051 0.000 1.124 31 F CB 1.858 40.646 39.000 -0.353 0.000 1.145 31 F HN 0.045 nan 8.300 nan 0.000 0.505 32 K N 1.159 121.762 120.400 0.339 0.000 2.424 32 K HA 0.212 4.532 4.320 -0.001 0.000 0.198 32 K C -0.445 176.284 176.600 0.216 0.000 1.190 32 K CA 0.246 56.665 56.287 0.220 0.000 0.935 32 K CB 0.508 33.090 32.500 0.136 0.000 1.087 32 K HN 0.508 nan 8.250 nan 0.000 0.524 33 N N 1.374 120.220 118.700 0.244 0.000 2.540 33 N HA 0.256 4.995 4.740 -0.001 0.000 0.275 33 N C -1.572 173.934 175.510 -0.006 0.000 1.053 33 N CA -0.270 52.850 53.050 0.117 0.000 0.876 33 N CB 1.954 40.482 38.487 0.068 0.000 1.284 33 N HN 0.164 nan 8.380 nan 0.000 0.518 34 A N 1.767 124.476 122.820 -0.186 0.000 2.306 34 A HA 0.579 4.899 4.320 -0.001 0.000 0.314 34 A C -0.364 176.962 177.584 -0.430 0.000 1.164 34 A CA -0.560 51.038 52.037 -0.732 0.000 0.822 34 A CB 0.675 19.138 19.000 -0.895 0.000 1.130 34 A HN 0.563 nan 8.150 nan 0.000 0.496 35 L N 3.520 124.463 121.223 -0.467 0.000 2.277 35 L HA 0.518 4.857 4.340 -0.001 0.000 0.284 35 L C -0.799 175.947 176.870 -0.207 0.000 1.028 35 L CA -0.115 54.582 54.840 -0.238 0.000 0.835 35 L CB 0.413 42.369 42.059 -0.171 0.000 1.215 35 L HN 0.561 nan 8.230 nan 0.000 0.425 36 I N 6.257 126.751 120.570 -0.126 0.000 2.308 36 I HA 0.204 4.374 4.170 -0.001 0.000 0.293 36 I C -0.429 175.682 176.117 -0.011 0.000 1.078 36 I CA -0.480 60.773 61.300 -0.077 0.000 1.292 36 I CB 0.957 38.923 38.000 -0.056 0.000 1.423 36 I HN 0.270 nan 8.210 nan 0.000 0.493 37 V N 6.758 126.674 119.914 0.004 0.000 2.364 37 V HA 0.417 4.536 4.120 -0.001 0.000 0.272 37 V C 0.370 176.452 176.094 -0.019 0.000 1.036 37 V CA 0.063 62.394 62.300 0.052 0.000 0.880 37 V CB 0.955 32.833 31.823 0.092 0.000 0.991 37 V HN 0.948 nan 8.190 nan 0.000 0.460 38 S N 3.506 119.160 115.700 -0.077 0.000 3.121 38 S HA 0.725 5.194 4.470 -0.001 0.000 0.324 38 S C -1.079 173.427 174.600 -0.158 0.000 1.192 38 S CA -0.582 57.558 58.200 -0.101 0.000 0.937 38 S CB 1.943 65.107 63.200 -0.061 0.000 1.336 38 S HN 0.689 nan 8.310 nan 0.000 0.664 39 D N -0.546 119.790 120.400 -0.107 0.000 2.525 39 D HA 0.770 5.409 4.640 -0.001 0.000 0.249 39 D C 1.238 177.503 176.300 -0.058 0.000 1.072 39 D CA -0.337 53.602 54.000 -0.101 0.000 1.067 39 D CB 0.836 41.605 40.800 -0.051 0.000 1.282 39 D HN 0.662 nan 8.370 nan 0.000 0.587 40 A N -0.230 122.567 122.820 -0.039 0.000 1.865 40 A HA -0.126 4.193 4.320 -0.001 0.000 0.217 40 A C 1.916 179.516 177.584 0.028 0.000 1.191 40 A CA 1.460 53.485 52.037 -0.019 0.000 0.623 40 A CB -1.251 17.744 19.000 -0.009 0.000 0.826 40 A HN 0.581 nan 8.150 nan 0.000 0.444 41 F N 0.123 120.040 119.950 -0.054 0.000 2.069 41 F HA -0.232 4.294 4.527 -0.001 0.000 0.298 41 F C 2.373 178.150 175.800 -0.037 0.000 1.113 41 F CA 2.150 60.127 58.000 -0.039 0.000 1.214 41 F CB -0.253 38.728 39.000 -0.031 0.000 0.978 41 F HN 0.100 nan 8.300 nan 0.000 0.474 42 M N 0.142 119.923 119.600 0.302 0.000 2.106 42 M HA -0.268 4.212 4.480 -0.001 0.000 0.259 42 M C 2.014 178.334 176.300 0.033 0.000 1.068 42 M CA 1.629 57.036 55.300 0.179 0.000 1.100 42 M CB -1.732 30.925 32.600 0.096 0.000 1.351 42 M HN 0.271 nan 8.290 nan 0.000 0.404 43 N N 0.532 119.225 118.700 -0.012 0.000 2.270 43 N HA -0.131 4.608 4.740 -0.001 0.000 0.181 43 N C 1.514 176.975 175.510 -0.082 0.000 1.016 43 N CA 1.177 54.200 53.050 -0.045 0.000 0.870 43 N CB -0.005 38.451 38.487 -0.052 0.000 0.979 43 N HN 0.140 nan 8.380 nan 0.000 0.431 44 K N 0.524 120.844 120.400 -0.134 0.000 2.025 44 K HA 0.028 4.348 4.320 -0.001 0.000 0.207 44 K C 1.715 178.176 176.600 -0.232 0.000 1.049 44 K CA 1.712 57.883 56.287 -0.194 0.000 0.933 44 K CB -0.658 31.680 32.500 -0.271 0.000 0.714 44 K HN 0.208 nan 8.250 nan 0.000 0.438 45 S N -1.172 114.333 115.700 -0.325 0.000 2.603 45 S HA 0.120 4.590 4.470 -0.001 0.000 0.229 45 S C 1.360 175.898 174.600 -0.103 0.000 0.972 45 S CA 0.535 58.581 58.200 -0.256 0.000 0.935 45 S CB -0.389 62.631 63.200 -0.299 0.000 0.769 45 S HN 0.579 nan 8.310 nan 0.000 0.536 46 G N 0.195 108.949 108.800 -0.077 0.000 2.176 46 G HA2 -0.300 3.659 3.960 -0.001 0.000 0.253 46 G HA3 -0.300 3.659 3.960 -0.001 0.000 0.253 46 G C 0.682 175.577 174.900 -0.009 0.000 0.979 46 G CA 0.184 45.261 45.100 -0.037 0.000 0.641 46 G HN 0.577 nan 8.290 nan 0.000 0.530 47 V N 0.234 120.152 119.914 0.008 0.000 2.407 47 V HA -0.194 3.926 4.120 -0.001 0.000 0.248 47 V C 2.867 178.972 176.094 0.020 0.000 1.055 47 V CA 2.173 64.491 62.300 0.029 0.000 1.049 47 V CB -0.462 31.397 31.823 0.060 0.000 0.662 47 V HN 0.379 nan 8.190 nan 0.000 0.455 48 V N 0.028 119.946 119.914 0.008 0.000 2.295 48 V HA -0.276 3.843 4.120 -0.001 0.000 0.246 48 V C 2.449 178.543 176.094 0.001 0.000 1.049 48 V CA 2.075 64.375 62.300 0.001 0.000 1.024 48 V CB -0.745 31.071 31.823 -0.012 0.000 0.648 48 V HN 0.561 nan 8.190 nan 0.000 0.447 49 K N -0.164 120.234 120.400 -0.003 0.000 2.020 49 K HA -0.310 4.010 4.320 -0.001 0.000 0.212 49 K C 2.282 178.886 176.600 0.007 0.000 1.050 49 K CA 2.053 58.339 56.287 -0.001 0.000 0.929 49 K CB -0.349 32.147 32.500 -0.006 0.000 0.714 49 K HN 0.465 nan 8.250 nan 0.000 0.443 50 Q N 0.930 120.735 119.800 0.010 0.000 2.062 50 Q HA -0.219 4.121 4.340 -0.001 0.000 0.209 50 Q C 2.146 178.159 176.000 0.022 0.000 0.996 50 Q CA 2.123 57.935 55.803 0.016 0.000 0.859 50 Q CB -0.071 28.679 28.738 0.020 0.000 0.920 50 Q HN 0.164 nan 8.270 nan 0.000 0.415 51 V N 0.616 120.544 119.914 0.023 0.000 2.295 51 V HA -0.285 3.834 4.120 -0.001 0.000 0.246 51 V C 2.336 178.448 176.094 0.031 0.000 1.049 51 V CA 1.803 64.121 62.300 0.030 0.000 1.024 51 V CB -1.168 30.672 31.823 0.028 0.000 0.648 51 V HN 0.533 nan 8.190 nan 0.000 0.447 52 A N 0.036 122.868 122.820 0.019 0.000 1.940 52 A HA -0.269 4.051 4.320 -0.001 0.000 0.219 52 A C 1.979 179.580 177.584 0.027 0.000 1.176 52 A CA 2.156 54.204 52.037 0.019 0.000 0.631 52 A CB -0.593 18.411 19.000 0.007 0.000 0.814 52 A HN 0.585 nan 8.150 nan 0.000 0.446 53 D N 0.045 120.459 120.400 0.024 0.000 2.103 53 D HA -0.076 4.563 4.640 -0.001 0.000 0.199 53 D C 1.988 178.307 176.300 0.032 0.000 0.978 53 D CA 0.956 54.970 54.000 0.024 0.000 0.829 53 D CB -0.448 40.363 40.800 0.018 0.000 0.981 53 D HN 0.442 nan 8.370 nan 0.000 0.464 54 L N 0.247 121.491 121.223 0.034 0.000 2.079 54 L HA -0.187 4.153 4.340 -0.001 0.000 0.210 54 L C 2.387 179.288 176.870 0.052 0.000 1.081 54 L CA 0.434 55.298 54.840 0.040 0.000 0.752 54 L CB -0.242 41.841 42.059 0.041 0.000 0.896 54 L HN 0.056 nan 8.230 nan 0.000 0.433 55 L N -0.027 121.234 121.223 0.063 0.000 2.056 55 L HA -0.196 4.144 4.340 -0.001 0.000 0.207 55 L C 2.530 179.447 176.870 0.078 0.000 1.078 55 L CA 1.697 56.590 54.840 0.089 0.000 0.749 55 L CB -0.600 41.519 42.059 0.100 0.000 0.901 55 L HN 0.086 nan 8.230 nan 0.000 0.433 56 K N -0.248 120.187 120.400 0.057 0.000 2.057 56 K HA -0.071 4.249 4.320 -0.001 0.000 0.207 56 K C 1.928 178.554 176.600 0.043 0.000 1.049 56 K CA 1.413 57.728 56.287 0.048 0.000 0.931 56 K CB -0.477 32.044 32.500 0.035 0.000 0.714 56 K HN 0.286 nan 8.250 nan 0.000 0.440 57 A N 0.081 122.924 122.820 0.038 0.000 2.225 57 A HA -0.115 4.205 4.320 -0.001 0.000 0.215 57 A C 1.150 178.755 177.584 0.035 0.000 1.164 57 A CA 1.196 53.252 52.037 0.032 0.000 0.710 57 A CB -0.208 18.809 19.000 0.028 0.000 0.780 57 A HN 0.314 nan 8.150 nan 0.000 0.473 58 Q N -1.533 118.295 119.800 0.046 0.000 2.179 58 Q HA 0.251 4.591 4.340 -0.001 0.000 0.213 58 Q C 0.927 176.959 176.000 0.053 0.000 0.833 58 Q CA 0.498 56.329 55.803 0.048 0.000 0.990 58 Q CB 0.114 28.887 28.738 0.059 0.000 1.132 58 Q HN 0.890 nan 8.270 nan 0.000 0.493 59 G N 1.544 110.375 108.800 0.052 0.000 2.179 59 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.257 59 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.257 59 G C 0.089 175.036 174.900 0.079 0.000 1.010 59 G CA 0.174 45.306 45.100 0.053 0.000 0.736 59 G HN 0.356 nan 8.290 nan 0.000 0.513 60 I N 0.185 120.816 120.570 0.102 0.000 2.406 60 I HA 0.325 4.495 4.170 -0.001 0.000 0.290 60 I C 0.044 176.232 176.117 0.119 0.000 0.999 60 I CA -1.000 60.390 61.300 0.151 0.000 1.124 60 I CB 1.657 39.796 38.000 0.231 0.000 1.289 60 I HN 0.003 nan 8.210 nan 0.000 0.441 61 N N 3.015 121.778 118.700 0.105 0.000 2.476 61 N HA 0.597 5.336 4.740 -0.001 0.000 0.275 61 N C -0.834 174.700 175.510 0.039 0.000 1.190 61 N CA -0.265 52.822 53.050 0.062 0.000 0.977 61 N CB 1.467 39.983 38.487 0.048 0.000 1.200 61 N HN 0.680 nan 8.380 nan 0.000 0.515 62 S N -0.971 114.732 115.700 0.005 0.000 2.588 62 S HA 0.871 5.341 4.470 -0.001 0.000 0.275 62 S C -1.420 173.160 174.600 -0.034 0.000 1.130 62 S CA -1.005 57.171 58.200 -0.040 0.000 0.855 62 S CB 1.584 64.754 63.200 -0.050 0.000 1.116 62 S HN 0.610 nan 8.310 nan 0.000 0.472 63 A N 1.202 123.990 122.820 -0.054 0.000 2.365 63 A HA 0.833 5.152 4.320 -0.001 0.000 0.318 63 A C -0.905 176.665 177.584 -0.022 0.000 1.091 63 A CA -0.836 51.183 52.037 -0.029 0.000 0.763 63 A CB 1.460 20.442 19.000 -0.030 0.000 1.248 63 A HN 1.040 nan 8.150 nan 0.000 0.442 64 V N 1.788 121.706 119.914 0.007 0.000 2.555 64 V HA 0.443 4.563 4.120 -0.001 0.000 0.302 64 V C -1.231 174.922 176.094 0.098 0.000 1.038 64 V CA -0.415 61.900 62.300 0.026 0.000 0.887 64 V CB 1.533 33.357 31.823 0.001 0.000 0.991 64 V HN 0.799 nan 8.190 nan 0.000 0.434 65 Y N 4.668 124.942 120.300 -0.043 0.000 2.426 65 Y HA 0.499 5.049 4.550 -0.001 0.000 0.325 65 Y C 0.074 175.956 175.900 -0.029 0.000 0.989 65 Y CA -1.861 56.218 58.100 -0.034 0.000 1.284 65 Y CB 1.357 39.794 38.460 -0.038 0.000 1.104 65 Y HN 0.794 nan 8.280 nan 0.000 0.481 66 D N 1.838 121.982 120.400 -0.427 0.000 2.525 66 D HA 0.191 4.830 4.640 -0.001 0.000 0.229 66 D C 1.247 177.226 176.300 -0.534 0.000 1.202 66 D CA 0.017 53.773 54.000 -0.405 0.000 0.828 66 D CB 0.126 40.817 40.800 -0.182 0.000 1.008 66 D HN 0.713 nan 8.370 nan 0.000 0.493 67 G N -0.001 108.147 108.800 -1.087 0.000 3.262 67 G HA2 0.200 4.159 3.960 -0.001 0.000 0.228 67 G HA3 0.200 4.159 3.960 -0.001 0.000 0.228 67 G C 0.283 174.945 174.900 -0.396 0.000 1.197 67 G CA -0.276 44.449 45.100 -0.625 0.000 0.819 67 G HN 0.199 nan 8.290 nan 0.000 0.531 68 V N 2.602 122.268 119.914 -0.414 0.000 2.508 68 V HA 0.298 4.418 4.120 -0.001 0.000 0.281 68 V C 0.258 176.295 176.094 -0.094 0.000 1.041 68 V CA -0.118 62.087 62.300 -0.158 0.000 1.016 68 V CB 1.177 32.923 31.823 -0.128 0.000 0.984 68 V HN 0.188 nan 8.190 nan 0.000 0.478 69 M N 5.806 125.381 119.600 -0.042 0.000 2.598 69 M HA 0.502 4.982 4.480 -0.001 0.000 0.317 69 M C -2.502 173.785 176.300 -0.021 0.000 1.201 69 M CA -2.718 52.567 55.300 -0.026 0.000 0.971 69 M CB 1.111 33.707 32.600 -0.007 0.000 1.657 69 M HN 0.259 nan 8.290 nan 0.000 0.470 70 P HA 0.015 nan 4.420 nan 0.000 0.265 70 P C -0.484 176.810 177.300 -0.011 0.000 1.187 70 P CA 0.565 63.656 63.100 -0.015 0.000 0.766 70 P CB 0.181 31.878 31.700 -0.005 0.000 0.820 71 N N 0.153 118.843 118.700 -0.017 0.000 2.568 71 N HA -0.110 4.629 4.740 -0.001 0.000 0.277 71 N C -2.208 173.292 175.510 -0.018 0.000 1.200 71 N CA -0.033 53.003 53.050 -0.024 0.000 0.702 71 N CB -0.684 37.792 38.487 -0.019 0.000 0.889 71 N HN 0.298 nan 8.380 nan 0.000 0.546 72 P HA -0.017 nan 4.420 nan 0.000 0.269 72 P C -0.139 177.164 177.300 0.004 0.000 1.205 72 P CA 0.377 63.478 63.100 0.002 0.000 0.780 72 P CB 0.520 32.225 31.700 0.008 0.000 0.858 73 T N -3.243 111.322 114.554 0.019 0.000 2.901 73 T HA 0.293 4.642 4.350 -0.001 0.000 0.293 73 T C 1.101 175.812 174.700 0.019 0.000 1.084 73 T CA -0.825 61.283 62.100 0.013 0.000 1.008 73 T CB 0.821 69.699 68.868 0.016 0.000 1.170 73 T HN 0.030 nan 8.240 nan 0.000 0.509 74 V N 1.436 121.353 119.914 0.005 0.000 2.594 74 V HA -0.164 3.955 4.120 -0.001 0.000 0.253 74 V C 3.083 179.179 176.094 0.003 0.000 1.069 74 V CA 2.472 64.774 62.300 0.003 0.000 1.082 74 V CB -1.539 30.279 31.823 -0.008 0.000 0.680 74 V HN 1.142 nan 8.190 nan 0.000 0.469 75 T N -1.238 113.321 114.554 0.008 0.000 2.821 75 T HA -0.081 4.269 4.350 -0.001 0.000 0.267 75 T C 1.964 176.682 174.700 0.030 0.000 1.046 75 T CA 1.297 63.404 62.100 0.011 0.000 1.139 75 T CB -0.379 68.500 68.868 0.018 0.000 0.871 75 T HN 0.457 nan 8.240 nan 0.000 0.454 76 A N 1.393 124.255 122.820 0.069 0.000 1.877 76 A HA 0.055 4.375 4.320 -0.001 0.000 0.216 76 A C 2.639 180.254 177.584 0.052 0.000 1.186 76 A CA 1.656 53.789 52.037 0.160 0.000 0.620 76 A CB -1.208 17.900 19.000 0.180 0.000 0.822 76 A HN 0.394 nan 8.150 nan 0.000 0.443 77 V N 0.279 120.205 119.914 0.019 0.000 2.233 77 V HA -0.305 3.815 4.120 -0.001 0.000 0.247 77 V C 2.604 178.640 176.094 -0.097 0.000 1.050 77 V CA 2.192 64.475 62.300 -0.028 0.000 1.010 77 V CB -0.917 30.906 31.823 -0.001 0.000 0.637 77 V HN 0.590 nan 8.190 nan 0.000 0.444 78 L N -0.353 120.827 121.223 -0.072 0.000 2.081 78 L HA -0.262 4.077 4.340 -0.001 0.000 0.212 78 L C 2.562 179.342 176.870 -0.151 0.000 1.080 78 L CA 2.033 56.824 54.840 -0.083 0.000 0.754 78 L CB -0.643 41.386 42.059 -0.050 0.000 0.893 78 L HN 0.418 nan 8.230 nan 0.000 0.433 79 E N 0.109 120.191 120.200 -0.197 0.000 2.085 79 E HA -0.201 4.148 4.350 -0.001 0.000 0.194 79 E C 2.187 178.417 176.600 -0.617 0.000 0.994 79 E CA 1.289 57.495 56.400 -0.323 0.000 0.801 79 E CB -0.181 29.369 29.700 -0.249 0.000 0.743 79 E HN 0.480 nan 8.360 nan 0.000 0.453 80 G N 0.586 108.924 108.800 -0.769 0.000 2.403 80 G HA2 -0.179 3.781 3.960 -0.001 0.000 0.216 80 G HA3 -0.179 3.781 3.960 -0.001 0.000 0.216 80 G C 1.427 176.139 174.900 -0.313 0.000 1.154 80 G CA 0.185 44.865 45.100 -0.700 0.000 0.784 80 G HN 0.145 nan 8.290 nan 0.000 0.538 81 L N 0.441 121.537 121.223 -0.212 0.000 2.083 81 L HA -0.012 4.327 4.340 -0.001 0.000 0.209 81 L C 2.742 179.544 176.870 -0.113 0.000 1.083 81 L CA 1.327 56.093 54.840 -0.123 0.000 0.752 81 L CB -0.770 41.240 42.059 -0.081 0.000 0.899 81 L HN 0.165 nan 8.230 nan 0.000 0.433 82 K N 0.406 120.725 120.400 -0.135 0.000 2.002 82 K HA -0.131 4.188 4.320 -0.001 0.000 0.209 82 K C 2.038 178.581 176.600 -0.095 0.000 1.048 82 K CA 1.096 57.323 56.287 -0.100 0.000 0.930 82 K CB -0.274 32.167 32.500 -0.099 0.000 0.714 82 K HN 0.115 nan 8.250 nan 0.000 0.438 83 I N 1.775 122.265 120.570 -0.133 0.000 2.264 83 I HA -0.284 3.885 4.170 -0.001 0.000 0.248 83 I C 2.529 178.602 176.117 -0.074 0.000 1.111 83 I CA 0.878 62.123 61.300 -0.093 0.000 1.382 83 I CB -1.007 36.933 38.000 -0.101 0.000 1.060 83 I HN 0.198 nan 8.210 nan 0.000 0.418 84 L N 0.803 121.970 121.223 -0.092 0.000 2.017 84 L HA -0.269 4.070 4.340 -0.001 0.000 0.208 84 L C 2.667 179.510 176.870 -0.046 0.000 1.073 84 L CA 1.741 56.539 54.840 -0.070 0.000 0.745 84 L CB -0.285 41.729 42.059 -0.075 0.000 0.894 84 L HN 0.086 nan 8.230 nan 0.000 0.432 85 K N 0.407 120.781 120.400 -0.044 0.000 2.026 85 K HA -0.209 4.110 4.320 -0.001 0.000 0.208 85 K C 1.647 178.235 176.600 -0.020 0.000 1.048 85 K CA 2.144 58.415 56.287 -0.027 0.000 0.929 85 K CB -0.581 31.902 32.500 -0.027 0.000 0.713 85 K HN 0.358 nan 8.250 nan 0.000 0.439 86 D N 0.235 120.620 120.400 -0.025 0.000 2.309 86 D HA -0.114 4.526 4.640 -0.001 0.000 0.212 86 D C 0.732 177.025 176.300 -0.011 0.000 0.968 86 D CA 0.797 54.787 54.000 -0.016 0.000 0.882 86 D CB -0.037 40.752 40.800 -0.018 0.000 0.918 86 D HN 0.342 nan 8.370 nan 0.000 0.503 87 N N 0.396 119.087 118.700 -0.014 0.000 2.184 87 N HA -0.061 4.679 4.740 -0.001 0.000 0.206 87 N C 0.019 175.529 175.510 -0.000 0.000 1.151 87 N CA -0.085 52.960 53.050 -0.008 0.000 0.878 87 N CB 0.425 38.901 38.487 -0.018 0.000 1.014 87 N HN 0.019 nan 8.380 nan 0.000 0.512 88 N N 1.912 120.612 118.700 -0.000 0.000 2.705 88 N HA -0.155 4.585 4.740 -0.001 0.000 0.255 88 N C -1.060 174.463 175.510 0.023 0.000 1.008 88 N CA 0.327 53.384 53.050 0.012 0.000 0.742 88 N CB -1.017 37.482 38.487 0.021 0.000 0.906 88 N HN 0.052 nan 8.380 nan 0.000 0.541 89 S N 0.656 116.357 115.700 0.002 0.000 2.560 89 S HA 0.035 4.505 4.470 -0.001 0.000 0.284 89 S C 1.208 175.838 174.600 0.050 0.000 1.327 89 S CA 0.092 58.290 58.200 -0.005 0.000 1.055 89 S CB 0.986 64.139 63.200 -0.078 0.000 0.868 89 S HN 0.480 nan 8.310 nan 0.000 0.506 90 D N 0.058 120.539 120.400 0.135 0.000 2.398 90 D HA 0.214 4.853 4.640 -0.001 0.000 0.210 90 D C 0.004 176.476 176.300 0.287 0.000 1.094 90 D CA -0.165 53.985 54.000 0.249 0.000 0.839 90 D CB -0.202 40.823 40.800 0.375 0.000 0.963 90 D HN 0.437 nan 8.370 nan 0.000 0.506 91 F N -1.566 118.285 119.950 -0.166 0.000 2.769 91 F HA 0.585 5.112 4.527 -0.001 0.000 0.313 91 F C -2.247 173.421 175.800 -0.220 0.000 1.146 91 F CA -1.527 56.277 58.000 -0.326 0.000 0.934 91 F CB 0.747 39.185 39.000 -0.936 0.000 1.283 91 F HN -0.254 nan 8.300 nan 0.000 0.443 92 V N 3.193 122.966 119.914 -0.235 0.000 2.667 92 V HA 0.623 4.743 4.120 -0.001 0.000 0.308 92 V C -0.322 175.661 176.094 -0.184 0.000 1.048 92 V CA -0.776 61.364 62.300 -0.266 0.000 0.928 92 V CB 1.896 33.659 31.823 -0.100 0.000 1.004 92 V HN 0.755 nan 8.190 nan 0.000 0.444 93 I N 3.254 123.710 120.570 -0.191 0.000 2.468 93 I HA 0.333 4.503 4.170 -0.001 0.000 0.284 93 I C 0.116 176.232 176.117 -0.002 0.000 1.038 93 I CA -0.202 61.062 61.300 -0.060 0.000 1.083 93 I CB 2.084 40.035 38.000 -0.082 0.000 1.223 93 I HN 0.734 nan 8.210 nan 0.000 0.443 94 S N 6.806 122.552 115.700 0.078 0.000 2.586 94 S HA 0.744 5.213 4.470 -0.001 0.000 0.274 94 S C -0.743 173.931 174.600 0.124 0.000 1.281 94 S CA -0.640 57.627 58.200 0.111 0.000 1.035 94 S CB 2.158 65.518 63.200 0.266 0.000 0.962 94 S HN 0.476 nan 8.310 nan 0.000 0.512 95 L N 2.146 123.380 121.223 0.018 0.000 2.476 95 L HA 0.802 5.142 4.340 -0.001 0.000 0.269 95 L C 0.093 176.926 176.870 -0.061 0.000 0.965 95 L CA 1.167 56.024 54.840 0.028 0.000 0.845 95 L CB 1.035 43.108 42.059 0.024 0.000 1.259 95 L HN 1.272 nan 8.230 nan 0.000 0.403 96 G N 2.708 111.485 108.800 -0.037 0.000 2.225 96 G HA2 0.296 4.256 3.960 -0.001 0.000 0.203 96 G HA3 0.296 4.256 3.960 -0.001 0.000 0.203 96 G C -0.195 174.657 174.900 -0.080 0.000 1.335 96 G CA -0.101 44.954 45.100 -0.075 0.000 1.183 96 G HN 1.063 nan 8.290 nan 0.000 0.488 97 G N -0.886 107.841 108.800 -0.122 0.000 2.574 97 G HA2 0.581 4.541 3.960 -0.001 0.000 0.248 97 G HA3 0.581 4.541 3.960 -0.001 0.000 0.248 97 G C 1.494 176.338 174.900 -0.094 0.000 1.422 97 G CA 0.850 45.932 45.100 -0.030 0.000 1.051 97 G HN 1.790 nan 8.290 nan 0.000 0.560 98 G N -0.247 108.588 108.800 0.058 0.000 2.446 98 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.217 98 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.217 98 G C 2.071 176.965 174.900 -0.010 0.000 1.168 98 G CA 1.764 46.926 45.100 0.104 0.000 0.771 98 G HN 0.536 nan 8.290 nan 0.000 0.551 99 S N 1.934 117.598 115.700 -0.059 0.000 2.368 99 S HA -0.125 4.345 4.470 -0.001 0.000 0.226 99 S C 0.231 174.779 174.600 -0.086 0.000 1.044 99 S CA 1.858 60.021 58.200 -0.061 0.000 1.062 99 S CB -1.102 62.064 63.200 -0.058 0.000 0.931 99 S HN 0.342 nan 8.310 nan 0.000 0.440 100 P HA -0.085 nan 4.420 nan 0.000 0.217 100 P C 1.164 178.386 177.300 -0.129 0.000 1.150 100 P CA 1.108 64.096 63.100 -0.188 0.000 0.832 100 P CB -0.128 31.398 31.700 -0.290 0.000 0.787 101 H N -0.468 118.614 119.070 0.020 0.000 2.321 101 H HA -0.086 4.469 4.556 -0.001 0.000 0.300 101 H C 1.516 176.855 175.328 0.017 0.000 1.087 101 H CA 1.517 57.577 56.048 0.020 0.000 1.319 101 H CB -1.114 28.663 29.762 0.024 0.000 1.379 101 H HN 0.171 nan 8.280 nan 0.000 0.501 102 D N -0.018 120.456 120.400 0.124 0.000 2.117 102 D HA -0.130 4.510 4.640 -0.001 0.000 0.197 102 D C 2.396 178.728 176.300 0.053 0.000 0.987 102 D CA 0.994 55.039 54.000 0.075 0.000 0.829 102 D CB -0.530 40.298 40.800 0.047 0.000 0.961 102 D HN 0.260 nan 8.370 nan 0.000 0.460 103 C N 0.530 119.858 119.300 0.046 0.000 2.429 103 C HA 0.018 4.478 4.460 -0.001 0.000 0.277 103 C C 2.808 177.832 174.990 0.055 0.000 1.262 103 C CA 1.250 60.300 59.018 0.055 0.000 1.733 103 C CB -1.115 26.671 27.740 0.077 0.000 2.010 103 C HN 0.335 nan 8.230 nan 0.000 0.483 104 A N 0.271 123.128 122.820 0.061 0.000 1.902 104 A HA -0.161 4.158 4.320 -0.001 0.000 0.217 104 A C 2.198 179.803 177.584 0.035 0.000 1.181 104 A CA 1.813 53.882 52.037 0.052 0.000 0.623 104 A CB -0.590 18.453 19.000 0.072 0.000 0.818 104 A HN 0.754 nan 8.150 nan 0.000 0.443 105 K N -0.239 120.188 120.400 0.044 0.000 2.063 105 K HA -0.100 4.220 4.320 -0.001 0.000 0.208 105 K C 2.295 178.893 176.600 -0.003 0.000 1.048 105 K CA 1.214 57.512 56.287 0.019 0.000 0.928 105 K CB -0.339 32.174 32.500 0.022 0.000 0.713 105 K HN 0.449 nan 8.250 nan 0.000 0.442 106 A N 1.533 124.358 122.820 0.009 0.000 1.898 106 A HA -0.153 4.167 4.320 -0.001 0.000 0.216 106 A C 2.047 179.624 177.584 -0.011 0.000 1.181 106 A CA 1.209 53.247 52.037 0.003 0.000 0.620 106 A CB -0.432 18.581 19.000 0.023 0.000 0.819 106 A HN 0.082 nan 8.150 nan 0.000 0.442 107 I N 0.272 120.837 120.570 -0.008 0.000 2.099 107 I HA -0.261 3.908 4.170 -0.001 0.000 0.239 107 I C 2.962 179.059 176.117 -0.033 0.000 1.066 107 I CA 1.586 62.871 61.300 -0.025 0.000 1.324 107 I CB -1.810 36.173 38.000 -0.029 0.000 1.037 107 I HN 0.349 nan 8.210 nan 0.000 0.401 108 A N 0.451 123.253 122.820 -0.030 0.000 1.940 108 A HA -0.207 4.112 4.320 -0.001 0.000 0.219 108 A C 2.346 179.895 177.584 -0.058 0.000 1.176 108 A CA 1.553 53.570 52.037 -0.033 0.000 0.631 108 A CB -0.869 18.121 19.000 -0.017 0.000 0.814 108 A HN 0.392 nan 8.150 nan 0.000 0.446 109 L N -0.286 120.885 121.223 -0.087 0.000 2.027 109 L HA -0.071 4.268 4.340 -0.001 0.000 0.206 109 L C 2.413 179.169 176.870 -0.190 0.000 1.074 109 L CA 1.817 56.552 54.840 -0.175 0.000 0.745 109 L CB -0.412 41.499 42.059 -0.246 0.000 0.898 109 L HN 0.159 nan 8.230 nan 0.000 0.433 110 V N -0.080 119.772 119.914 -0.104 0.000 2.427 110 V HA -0.212 3.907 4.120 -0.001 0.000 0.248 110 V C 2.775 178.865 176.094 -0.008 0.000 1.051 110 V CA 1.286 63.579 62.300 -0.011 0.000 1.048 110 V CB -1.390 30.459 31.823 0.043 0.000 0.666 110 V HN 0.561 nan 8.190 nan 0.000 0.456 111 A N 0.922 123.727 122.820 -0.026 0.000 1.986 111 A HA -0.260 4.060 4.320 -0.001 0.000 0.220 111 A C 2.316 179.893 177.584 -0.011 0.000 1.171 111 A CA 2.711 54.737 52.037 -0.018 0.000 0.640 111 A CB -0.708 18.278 19.000 -0.023 0.000 0.811 111 A HN 0.662 nan 8.150 nan 0.000 0.451 112 T N -4.692 109.846 114.554 -0.027 0.000 3.044 112 T HA 0.230 4.579 4.350 -0.001 0.000 0.260 112 T C 0.673 175.363 174.700 -0.017 0.000 1.019 112 T CA -0.202 61.884 62.100 -0.022 0.000 0.921 112 T CB 0.031 68.876 68.868 -0.040 0.000 1.053 112 T HN 0.297 nan 8.240 nan 0.000 0.533 113 N N 0.622 119.315 118.700 -0.011 0.000 3.061 113 N HA 0.543 5.282 4.740 -0.001 0.000 0.346 113 N C 0.907 176.505 175.510 0.147 0.000 1.392 113 N CA -0.234 52.849 53.050 0.055 0.000 0.762 113 N CB 0.650 39.117 38.487 -0.034 0.000 1.367 113 N HN 0.286 nan 8.380 nan 0.000 0.607 114 G N -0.762 108.215 108.800 0.295 0.000 2.335 114 G HA2 0.245 4.205 3.960 -0.001 0.000 0.285 114 G HA3 0.245 4.205 3.960 -0.001 0.000 0.285 114 G C 0.667 175.668 174.900 0.170 0.000 1.448 114 G CA 0.471 45.693 45.100 0.203 0.000 1.070 114 G HN 0.471 nan 8.290 nan 0.000 0.564 115 G N -0.585 108.264 108.800 0.082 0.000 2.873 115 G HA2 0.368 4.328 3.960 -0.001 0.000 0.170 115 G HA3 0.368 4.328 3.960 -0.001 0.000 0.170 115 G C 0.489 175.433 174.900 0.074 0.000 1.608 115 G CA 0.424 45.556 45.100 0.055 0.000 1.084 115 G HN 0.795 nan 8.290 nan 0.000 0.563 116 E N -0.050 120.162 120.200 0.020 0.000 2.570 116 E HA -0.116 4.233 4.350 -0.001 0.000 0.274 116 E C 1.666 178.300 176.600 0.056 0.000 1.073 116 E CA 0.216 56.629 56.400 0.022 0.000 1.005 116 E CB 0.187 29.879 29.700 -0.013 0.000 1.008 116 E HN 0.046 nan 8.360 nan 0.000 0.460 117 V N 2.402 122.361 119.914 0.074 0.000 2.295 117 V HA -0.289 3.831 4.120 -0.001 0.000 0.246 117 V C 2.476 178.616 176.094 0.078 0.000 1.049 117 V CA 2.453 64.829 62.300 0.126 0.000 1.024 117 V CB -0.748 31.120 31.823 0.075 0.000 0.648 117 V HN 0.634 nan 8.190 nan 0.000 0.447 118 K N 0.191 120.593 120.400 0.003 0.000 2.173 118 K HA -0.278 4.042 4.320 -0.001 0.000 0.207 118 K C 1.661 178.202 176.600 -0.099 0.000 1.046 118 K CA 2.037 58.305 56.287 -0.031 0.000 0.929 118 K CB -0.457 32.019 32.500 -0.041 0.000 0.720 118 K HN 0.479 nan 8.250 nan 0.000 0.453 119 D N -0.713 119.556 120.400 -0.220 0.000 2.389 119 D HA -0.142 4.497 4.640 -0.001 0.000 0.221 119 D C 0.406 176.308 176.300 -0.665 0.000 0.974 119 D CA 1.100 54.821 54.000 -0.465 0.000 0.923 119 D CB 0.030 40.435 40.800 -0.659 0.000 0.892 119 D HN 0.333 nan 8.370 nan 0.000 0.518 120 Y N -0.317 119.987 120.300 0.006 0.000 2.641 120 Y HA 0.200 4.750 4.550 -0.001 0.000 0.248 120 Y C 0.319 176.221 175.900 0.004 0.000 1.170 120 Y CA -0.694 57.412 58.100 0.009 0.000 1.201 120 Y CB -0.053 38.416 38.460 0.015 0.000 1.232 120 Y HN -0.142 nan 8.280 nan 0.000 0.537 121 E N 1.386 121.629 120.200 0.073 0.000 2.159 121 E HA 0.423 4.772 4.350 -0.001 0.000 0.272 121 E C 0.610 177.233 176.600 0.038 0.000 1.138 121 E CA 0.726 57.154 56.400 0.047 0.000 0.915 121 E CB -0.203 29.506 29.700 0.014 0.000 1.028 121 E HN 0.525 nan 8.360 nan 0.000 0.423 122 G N 3.801 112.629 108.800 0.046 0.000 2.347 122 G HA2 0.019 3.979 3.960 -0.001 0.000 0.224 122 G HA3 0.019 3.979 3.960 -0.001 0.000 0.224 122 G C -0.882 174.041 174.900 0.038 0.000 1.318 122 G CA -0.384 44.738 45.100 0.036 0.000 1.016 122 G HN 0.673 nan 8.290 nan 0.000 0.469 123 I N -2.439 118.149 120.570 0.030 0.000 2.378 123 I HA 0.619 4.788 4.170 -0.001 0.000 0.291 123 I C -0.483 175.637 176.117 0.006 0.000 0.992 123 I CA -0.565 60.743 61.300 0.014 0.000 1.154 123 I CB 1.782 39.792 38.000 0.016 0.000 1.315 123 I HN 0.460 nan 8.210 nan 0.000 0.448 124 D N 4.791 125.173 120.400 -0.030 0.000 2.740 124 D HA -0.154 4.486 4.640 -0.001 0.000 0.231 124 D C 0.781 177.095 176.300 0.023 0.000 1.194 124 D CA 0.627 54.595 54.000 -0.053 0.000 0.673 124 D CB -0.106 40.650 40.800 -0.074 0.000 0.995 124 D HN 0.653 nan 8.370 nan 0.000 0.411 125 K N -0.379 120.079 120.400 0.096 0.000 2.137 125 K HA -0.018 4.301 4.320 -0.001 0.000 0.202 125 K C 1.285 178.052 176.600 0.277 0.000 1.052 125 K CA 0.384 56.774 56.287 0.172 0.000 0.961 125 K CB -0.083 32.544 32.500 0.211 0.000 0.741 125 K HN 0.451 nan 8.250 nan 0.000 0.452 126 S N 1.156 117.053 115.700 0.329 0.000 2.572 126 S HA 0.157 4.626 4.470 -0.001 0.000 0.279 126 S C 0.775 175.535 174.600 0.267 0.000 1.341 126 S CA -0.270 58.117 58.200 0.312 0.000 1.043 126 S CB 1.359 64.551 63.200 -0.014 0.000 0.887 126 S HN 0.082 nan 8.310 nan 0.000 0.516 127 K N 1.018 121.557 120.400 0.231 0.000 2.334 127 K HA 0.158 4.477 4.320 -0.001 0.000 0.195 127 K C 0.095 176.790 176.600 0.158 0.000 1.045 127 K CA 0.495 56.897 56.287 0.192 0.000 1.004 127 K CB 0.163 32.742 32.500 0.130 0.000 0.837 127 K HN 0.557 nan 8.250 nan 0.000 0.510 128 K N 1.346 121.770 120.400 0.041 0.000 2.207 128 K HA 0.323 4.643 4.320 -0.001 0.000 0.255 128 K C -2.816 173.505 176.600 -0.465 0.000 0.941 128 K CA -2.344 53.857 56.287 -0.144 0.000 0.825 128 K CB 1.685 34.143 32.500 -0.069 0.000 1.119 128 K HN -0.262 nan 8.250 nan 0.000 0.430 129 P HA -0.047 nan 4.420 nan 0.000 0.269 129 P C -0.831 176.300 177.300 -0.281 0.000 1.209 129 P CA 0.040 62.745 63.100 -0.659 0.000 0.776 129 P CB 0.654 32.154 31.700 -0.334 0.000 0.876 130 A N 2.914 125.628 122.820 -0.176 0.000 2.327 130 A HA 0.256 4.576 4.320 -0.001 0.000 0.255 130 A C -0.030 177.530 177.584 -0.039 0.000 1.099 130 A CA -0.242 51.739 52.037 -0.093 0.000 0.801 130 A CB -0.334 18.630 19.000 -0.060 0.000 1.062 130 A HN 0.559 nan 8.150 nan 0.000 0.496 131 L N 0.895 122.109 121.223 -0.015 0.000 2.485 131 L HA 0.272 4.612 4.340 -0.001 0.000 0.275 131 L C -2.005 174.896 176.870 0.051 0.000 1.207 131 L CA -0.991 53.867 54.840 0.029 0.000 0.855 131 L CB -0.182 41.892 42.059 0.025 0.000 1.114 131 L HN 0.405 nan 8.230 nan 0.000 0.485 132 P HA 0.008 nan 4.420 nan 0.000 0.261 132 P C -1.390 175.958 177.300 0.079 0.000 1.165 132 P CA 0.286 63.449 63.100 0.104 0.000 0.759 132 P CB 0.361 32.160 31.700 0.164 0.000 0.772 133 L N 4.672 125.943 121.223 0.080 0.000 2.410 133 L HA 0.647 4.987 4.340 -0.001 0.000 0.270 133 L C -1.063 175.860 176.870 0.088 0.000 0.983 133 L CA -0.725 54.160 54.840 0.075 0.000 0.822 133 L CB 1.813 43.900 42.059 0.046 0.000 1.285 133 L HN 0.283 nan 8.230 nan 0.000 0.409 134 M N 3.848 123.511 119.600 0.105 0.000 2.243 134 M HA 0.582 5.062 4.480 -0.001 0.000 0.324 134 M C -1.259 175.090 176.300 0.082 0.000 1.031 134 M CA -0.126 55.233 55.300 0.098 0.000 0.949 134 M CB 1.645 34.327 32.600 0.137 0.000 1.615 134 M HN 0.708 nan 8.290 nan 0.000 0.430 135 S N 6.238 121.967 115.700 0.048 0.000 2.474 135 S HA 0.565 5.035 4.470 -0.001 0.000 0.321 135 S C -0.549 174.073 174.600 0.036 0.000 1.080 135 S CA -0.622 57.597 58.200 0.033 0.000 1.106 135 S CB 0.643 63.744 63.200 -0.165 0.000 0.984 135 S HN 0.670 nan 8.310 nan 0.000 0.464 136 I N 3.627 124.291 120.570 0.157 0.000 2.307 136 I HA 0.277 4.447 4.170 -0.001 0.000 0.289 136 I C 0.078 176.335 176.117 0.233 0.000 1.021 136 I CA -0.622 60.760 61.300 0.136 0.000 1.224 136 I CB 0.849 38.914 38.000 0.108 0.000 1.376 136 I HN 0.430 nan 8.210 nan 0.000 0.470 137 N N 3.734 122.529 118.700 0.159 0.000 2.499 137 N HA 0.219 4.959 4.740 -0.001 0.000 0.281 137 N C 0.724 176.319 175.510 0.143 0.000 1.098 137 N CA -0.138 53.046 53.050 0.224 0.000 0.979 137 N CB 1.101 39.674 38.487 0.142 0.000 1.121 137 N HN 0.662 nan 8.380 nan 0.000 0.466 138 T N -1.948 112.686 114.554 0.134 0.000 3.040 138 T HA 0.178 4.527 4.350 -0.001 0.000 0.266 138 T C 0.419 175.150 174.700 0.051 0.000 1.005 138 T CA -0.008 62.135 62.100 0.071 0.000 0.906 138 T CB -0.542 68.354 68.868 0.047 0.000 1.082 138 T HN 0.511 nan 8.240 nan 0.000 0.531 139 T N -0.639 113.959 114.554 0.074 0.000 2.930 139 T HA 0.781 5.131 4.350 -0.001 0.000 0.290 139 T C -0.325 174.427 174.700 0.086 0.000 1.052 139 T CA -0.688 61.448 62.100 0.059 0.000 1.017 139 T CB 1.916 70.816 68.868 0.053 0.000 1.137 139 T HN 0.258 nan 8.240 nan 0.000 0.511 140 A N 0.089 122.955 122.820 0.077 0.000 3.056 140 A HA 0.750 5.069 4.320 -0.001 0.000 0.328 140 A C 0.959 178.608 177.584 0.109 0.000 1.233 140 A CA -0.086 52.008 52.037 0.095 0.000 0.965 140 A CB -0.826 18.220 19.000 0.076 0.000 1.123 140 A HN 1.491 nan 8.150 nan 0.000 0.502 141 G N -1.072 107.815 108.800 0.145 0.000 4.251 141 G HA2 0.004 3.963 3.960 -0.001 0.000 0.147 141 G HA3 0.004 3.963 3.960 -0.001 0.000 0.147 141 G C 0.961 176.026 174.900 0.275 0.000 1.014 141 G CA 0.856 46.053 45.100 0.161 0.000 0.831 141 G HN 0.318 nan 8.290 nan 0.000 0.539 142 T N 0.891 115.611 114.554 0.277 0.000 2.852 142 T HA 0.377 4.727 4.350 -0.001 0.000 0.256 142 T C 2.026 176.943 174.700 0.362 0.000 1.038 142 T CA 1.993 64.301 62.100 0.346 0.000 1.141 142 T CB -0.173 68.841 68.868 0.243 0.000 0.869 142 T HN 1.502 nan 8.240 nan 0.000 0.439 143 A N 0.964 123.935 122.820 0.252 0.000 2.979 143 A HA -0.227 4.092 4.320 -0.001 0.000 0.260 143 A C 1.729 179.338 177.584 0.041 0.000 1.282 143 A CA 1.510 53.629 52.037 0.136 0.000 0.971 143 A CB -2.612 16.479 19.000 0.151 0.000 1.124 143 A HN 0.808 nan 8.150 nan 0.000 0.826 144 S N 0.503 116.270 115.700 0.112 0.000 2.507 144 S HA -0.131 4.339 4.470 -0.001 0.000 0.235 144 S C 1.479 176.008 174.600 -0.118 0.000 0.988 144 S CA 1.096 59.336 58.200 0.067 0.000 0.944 144 S CB -0.341 62.976 63.200 0.196 0.000 0.762 144 S HN 1.039 nan 8.310 nan 0.000 0.526 145 E N 1.852 121.887 120.200 -0.275 0.000 2.418 145 E HA -0.107 4.242 4.350 -0.001 0.000 0.197 145 E C 1.359 177.847 176.600 -0.187 0.000 1.026 145 E CA 0.765 56.907 56.400 -0.430 0.000 0.862 145 E CB -0.413 29.027 29.700 -0.433 0.000 0.799 145 E HN 0.821 nan 8.360 nan 0.000 0.518 146 M N -0.174 119.319 119.600 -0.178 0.000 2.289 146 M HA 0.257 4.736 4.480 -0.001 0.000 0.335 146 M C 0.332 176.424 176.300 -0.347 0.000 0.961 146 M CA -0.191 54.984 55.300 -0.208 0.000 1.018 146 M CB 0.536 32.989 32.600 -0.246 0.000 1.678 146 M HN -0.096 nan 8.290 nan 0.000 0.589 147 T N -0.285 114.049 114.554 -0.366 0.000 2.874 147 T HA 0.627 4.977 4.350 -0.001 0.000 0.281 147 T C 0.607 175.008 174.700 -0.498 0.000 0.994 147 T CA -0.663 61.105 62.100 -0.553 0.000 1.015 147 T CB 1.165 69.709 68.868 -0.539 0.000 1.028 147 T HN 0.502 nan 8.240 nan 0.000 0.523 148 R N -0.197 119.852 120.500 -0.753 0.000 2.515 148 R HA 0.408 4.748 4.340 -0.001 0.000 0.294 148 R C -1.008 175.048 176.300 -0.406 0.000 1.021 148 R CA -0.567 55.191 56.100 -0.571 0.000 1.081 148 R CB -1.052 28.812 30.300 -0.726 0.000 1.263 148 R HN 0.411 nan 8.270 nan 0.000 0.557 149 F N -0.033 119.806 119.950 -0.185 0.000 2.450 149 F HA 0.527 5.054 4.527 -0.001 0.000 0.332 149 F C 0.094 175.852 175.800 -0.070 0.000 1.093 149 F CA -2.430 55.501 58.000 -0.115 0.000 1.003 149 F CB 1.615 40.572 39.000 -0.073 0.000 1.151 149 F HN 0.041 nan 8.300 nan 0.000 0.474 150 C N 6.200 125.595 119.300 0.158 0.000 2.571 150 C HA 0.663 5.123 4.460 -0.001 0.000 0.343 150 C C -0.775 174.243 174.990 0.046 0.000 1.082 150 C CA -0.708 58.357 59.018 0.078 0.000 1.339 150 C CB -0.975 26.792 27.740 0.046 0.000 1.893 150 C HN 0.685 nan 8.230 nan 0.000 0.445 151 I N 7.530 128.112 120.570 0.020 0.000 2.330 151 I HA 0.424 4.593 4.170 -0.001 0.000 0.286 151 I C -0.365 175.738 176.117 -0.024 0.000 1.025 151 I CA -0.256 61.029 61.300 -0.026 0.000 1.197 151 I CB 0.768 38.718 38.000 -0.083 0.000 1.358 151 I HN 0.416 nan 8.210 nan 0.000 0.467 152 I N 5.131 125.693 120.570 -0.014 0.000 2.354 152 I HA 0.241 4.411 4.170 -0.001 0.000 0.292 152 I C 0.476 176.579 176.117 -0.024 0.000 0.989 152 I CA -0.316 60.979 61.300 -0.009 0.000 1.188 152 I CB 1.567 39.574 38.000 0.011 0.000 1.342 152 I HN 0.438 nan 8.210 nan 0.000 0.457 153 T N 4.713 119.250 114.554 -0.029 0.000 2.794 153 T HA 0.095 4.445 4.350 -0.001 0.000 0.296 153 T C -0.003 174.681 174.700 -0.027 0.000 0.949 153 T CA -0.128 61.951 62.100 -0.036 0.000 1.101 153 T CB 0.529 69.375 68.868 -0.037 0.000 0.905 153 T HN 0.432 nan 8.240 nan 0.000 0.516 154 D N 2.612 122.991 120.400 -0.035 0.000 2.428 154 D HA 0.153 4.792 4.640 -0.001 0.000 0.221 154 D C 1.030 177.283 176.300 -0.079 0.000 1.123 154 D CA -0.410 53.561 54.000 -0.047 0.000 0.869 154 D CB 0.698 41.470 40.800 -0.047 0.000 1.032 154 D HN 0.478 nan 8.370 nan 0.000 0.506 155 E N 1.955 122.105 120.200 -0.084 0.000 2.463 155 E HA -0.103 4.247 4.350 -0.001 0.000 0.201 155 E C 1.487 177.845 176.600 -0.404 0.000 1.045 155 E CA 0.244 56.558 56.400 -0.144 0.000 0.872 155 E CB 0.415 30.081 29.700 -0.057 0.000 0.797 155 E HN 0.399 nan 8.360 nan 0.000 0.538 156 V N 0.902 120.646 119.914 -0.283 0.000 2.261 156 V HA -0.211 3.908 4.120 -0.001 0.000 0.235 156 V C 1.941 177.818 176.094 -0.363 0.000 1.044 156 V CA 1.610 63.734 62.300 -0.293 0.000 1.007 156 V CB -0.309 31.430 31.823 -0.142 0.000 0.647 156 V HN 0.132 nan 8.190 nan 0.000 0.462 157 R N -1.041 119.351 120.500 -0.180 0.000 2.328 157 R HA -0.033 4.306 4.340 -0.001 0.000 0.207 157 R C 0.469 176.771 176.300 0.003 0.000 1.056 157 R CA 0.483 56.538 56.100 -0.075 0.000 1.016 157 R CB -0.373 29.909 30.300 -0.030 0.000 0.872 157 R HN 0.570 nan 8.270 nan 0.000 0.471 158 H N -1.651 117.413 119.070 -0.010 0.000 2.791 158 H HA -0.120 4.435 4.556 -0.001 0.000 0.302 158 H C -1.028 174.280 175.328 -0.034 0.000 1.198 158 H CA 0.823 56.862 56.048 -0.015 0.000 1.145 158 H CB -1.942 27.824 29.762 0.006 0.000 1.385 158 H HN -0.014 nan 8.280 nan 0.000 0.409 159 V N 0.468 120.399 119.914 0.029 0.000 2.789 159 V HA 0.260 4.380 4.120 -0.001 0.000 0.311 159 V C 0.431 176.496 176.094 -0.049 0.000 1.073 159 V CA -1.038 61.250 62.300 -0.019 0.000 0.921 159 V CB 2.700 34.522 31.823 -0.002 0.000 1.009 159 V HN 0.112 nan 8.190 nan 0.000 0.426 160 K N 4.694 125.042 120.400 -0.086 0.000 2.262 160 K HA 0.578 4.898 4.320 -0.001 0.000 0.282 160 K C -0.560 176.000 176.600 -0.066 0.000 1.066 160 K CA -0.153 56.080 56.287 -0.089 0.000 0.901 160 K CB 0.995 33.410 32.500 -0.141 0.000 1.089 160 K HN 0.576 nan 8.250 nan 0.000 0.476 161 M N 2.090 121.663 119.600 -0.044 0.000 2.250 161 M HA 0.293 4.773 4.480 -0.001 0.000 0.344 161 M C -0.016 176.268 176.300 -0.026 0.000 1.150 161 M CA -0.410 54.875 55.300 -0.025 0.000 1.147 161 M CB 1.401 33.996 32.600 -0.007 0.000 1.498 161 M HN 0.602 nan 8.290 nan 0.000 0.461 162 A N 4.157 126.966 122.820 -0.017 0.000 2.287 162 A HA 0.738 5.058 4.320 -0.001 0.000 0.317 162 A C -0.607 176.989 177.584 0.019 0.000 1.220 162 A CA -0.657 51.370 52.037 -0.018 0.000 0.835 162 A CB 0.356 19.329 19.000 -0.046 0.000 1.180 162 A HN 0.891 nan 8.150 nan 0.000 0.500 163 I N 3.869 124.464 120.570 0.041 0.000 2.460 163 I HA 0.194 4.364 4.170 -0.001 0.000 0.277 163 I C -0.701 175.461 176.117 0.074 0.000 1.057 163 I CA -0.528 60.810 61.300 0.064 0.000 1.179 163 I CB 1.494 39.537 38.000 0.072 0.000 1.329 163 I HN 0.300 nan 8.210 nan 0.000 0.478 164 V N 4.798 124.754 119.914 0.070 0.000 2.339 164 V HA 0.329 4.449 4.120 -0.001 0.000 0.261 164 V C -0.205 175.854 176.094 -0.058 0.000 1.058 164 V CA -0.093 62.254 62.300 0.079 0.000 0.897 164 V CB 0.673 32.563 31.823 0.112 0.000 1.052 164 V HN 0.601 nan 8.190 nan 0.000 0.480 165 D N 3.908 124.225 120.400 -0.139 0.000 2.947 165 D HA 0.232 4.872 4.640 -0.001 0.000 0.224 165 D C 1.112 177.232 176.300 -0.301 0.000 1.230 165 D CA -0.668 53.214 54.000 -0.198 0.000 0.871 165 D CB 2.193 42.932 40.800 -0.100 0.000 1.671 165 D HN 0.423 nan 8.370 nan 0.000 0.507 166 R N 3.132 123.406 120.500 -0.377 0.000 2.193 166 R HA -0.108 4.232 4.340 -0.001 0.000 0.229 166 R C 0.517 176.739 176.300 -0.130 0.000 1.110 166 R CA 1.193 57.102 56.100 -0.319 0.000 0.988 166 R CB -0.581 29.610 30.300 -0.181 0.000 0.871 166 R HN 0.568 nan 8.270 nan 0.000 0.458 167 H N 0.663 119.672 119.070 -0.102 0.000 2.547 167 H HA 0.023 4.579 4.556 -0.001 0.000 0.272 167 H C 1.685 176.960 175.328 -0.088 0.000 0.989 167 H CA 0.685 56.688 56.048 -0.074 0.000 1.214 167 H CB 0.557 30.275 29.762 -0.074 0.000 1.389 167 H HN 0.214 nan 8.280 nan 0.000 0.577 168 V N -2.222 117.686 119.914 -0.011 0.000 3.647 168 V HA 0.102 4.221 4.120 -0.001 0.000 0.279 168 V C 0.746 176.800 176.094 -0.067 0.000 1.314 168 V CA -0.146 62.130 62.300 -0.039 0.000 1.125 168 V CB 0.044 31.837 31.823 -0.051 0.000 0.907 168 V HN 0.031 nan 8.190 nan 0.000 0.434 169 T N 4.377 118.873 114.554 -0.096 0.000 2.853 169 T HA 0.265 4.614 4.350 -0.001 0.000 0.298 169 T C -2.205 172.466 174.700 -0.048 0.000 0.978 169 T CA -0.026 61.999 62.100 -0.124 0.000 1.152 169 T CB 0.800 69.575 68.868 -0.154 0.000 0.914 169 T HN 0.379 nan 8.240 nan 0.000 0.539 170 P HA 0.132 nan 4.420 nan 0.000 0.269 170 P C 1.101 178.433 177.300 0.054 0.000 1.215 170 P CA -0.378 62.726 63.100 0.007 0.000 0.780 170 P CB 0.464 32.156 31.700 -0.013 0.000 0.898 171 M N 0.664 120.322 119.600 0.097 0.000 2.200 171 M HA 0.014 4.494 4.480 -0.001 0.000 0.265 171 M C 0.247 176.640 176.300 0.156 0.000 1.066 171 M CA 1.468 56.867 55.300 0.166 0.000 1.127 171 M CB -0.286 32.407 32.600 0.156 0.000 1.379 171 M HN 0.068 nan 8.290 nan 0.000 0.420 172 V N 0.174 120.150 119.914 0.104 0.000 2.733 172 V HA 0.334 4.453 4.120 -0.001 0.000 0.306 172 V C -0.363 175.767 176.094 0.060 0.000 1.084 172 V CA -1.052 61.300 62.300 0.088 0.000 0.905 172 V CB 2.068 33.938 31.823 0.077 0.000 1.010 172 V HN 0.371 nan 8.190 nan 0.000 0.424 173 S N 3.713 119.447 115.700 0.056 0.000 2.537 173 S HA 0.897 5.367 4.470 -0.001 0.000 0.301 173 S C -0.950 173.656 174.600 0.010 0.000 1.092 173 S CA -0.691 57.532 58.200 0.039 0.000 1.048 173 S CB 2.032 65.299 63.200 0.112 0.000 1.053 173 S HN 0.535 nan 8.310 nan 0.000 0.501 174 V N 2.738 122.653 119.914 0.001 0.000 2.577 174 V HA 0.515 4.634 4.120 -0.001 0.000 0.303 174 V C -0.817 175.263 176.094 -0.023 0.000 1.042 174 V CA -0.766 61.524 62.300 -0.017 0.000 0.872 174 V CB 1.768 33.598 31.823 0.012 0.000 0.998 174 V HN 0.987 nan 8.190 nan 0.000 0.423 175 N N 2.950 121.602 118.700 -0.079 0.000 2.841 175 N HA 0.199 4.939 4.740 -0.001 0.000 0.257 175 N C -1.280 174.164 175.510 -0.110 0.000 1.396 175 N CA -0.329 52.670 53.050 -0.084 0.000 0.823 175 N CB 1.342 39.747 38.487 -0.136 0.000 1.162 175 N HN 0.695 nan 8.380 nan 0.000 0.503 176 D N 2.173 122.542 120.400 -0.051 0.000 2.359 176 D HA 0.187 4.827 4.640 -0.001 0.000 0.230 176 D C -1.301 174.986 176.300 -0.022 0.000 1.118 176 D CA -1.959 52.016 54.000 -0.042 0.000 0.844 176 D CB 1.848 42.639 40.800 -0.014 0.000 1.059 176 D HN 0.192 nan 8.370 nan 0.000 0.493 177 P HA -0.153 nan 4.420 nan 0.000 0.221 177 P C 1.716 179.023 177.300 0.011 0.000 1.145 177 P CA 0.256 63.353 63.100 -0.006 0.000 0.795 177 P CB 0.535 32.232 31.700 -0.004 0.000 0.775 178 L N -0.772 120.458 121.223 0.011 0.000 2.079 178 L HA -0.112 4.228 4.340 -0.001 0.000 0.210 178 L C 2.454 179.340 176.870 0.027 0.000 1.081 178 L CA 1.601 56.452 54.840 0.020 0.000 0.752 178 L CB -1.487 40.583 42.059 0.018 0.000 0.896 178 L HN 0.076 nan 8.230 nan 0.000 0.433 179 L N -1.491 119.749 121.223 0.028 0.000 2.599 179 L HA -0.051 4.288 4.340 -0.001 0.000 0.230 179 L C 2.092 178.986 176.870 0.039 0.000 1.141 179 L CA 0.229 55.092 54.840 0.039 0.000 0.877 179 L CB -0.162 41.923 42.059 0.043 0.000 1.009 179 L HN 0.271 nan 8.230 nan 0.000 0.447 180 M N -2.125 117.494 119.600 0.032 0.000 2.421 180 M HA 0.005 4.485 4.480 -0.001 0.000 0.258 180 M C 2.097 178.413 176.300 0.027 0.000 1.122 180 M CA 0.199 55.517 55.300 0.029 0.000 1.078 180 M CB 0.383 32.999 32.600 0.028 0.000 1.380 180 M HN 0.018 nan 8.290 nan 0.000 0.499 181 V N 1.078 121.010 119.914 0.030 0.000 2.546 181 V HA -0.172 3.948 4.120 -0.001 0.000 0.254 181 V C 1.945 178.059 176.094 0.033 0.000 1.076 181 V CA 2.353 64.671 62.300 0.030 0.000 1.087 181 V CB -0.674 31.167 31.823 0.030 0.000 0.674 181 V HN 0.594 nan 8.190 nan 0.000 0.470 182 G N -1.044 107.781 108.800 0.041 0.000 2.956 182 G HA2 0.050 4.010 3.960 -0.001 0.000 0.207 182 G HA3 0.050 4.010 3.960 -0.001 0.000 0.207 182 G C 0.688 175.605 174.900 0.028 0.000 1.162 182 G CA -0.330 44.802 45.100 0.053 0.000 0.796 182 G HN 0.466 nan 8.290 nan 0.000 0.527 183 M N 2.414 122.018 119.600 0.006 0.000 2.227 183 M HA 0.174 4.654 4.480 -0.001 0.000 0.349 183 M C -1.832 174.461 176.300 -0.013 0.000 1.443 183 M CA -1.282 54.005 55.300 -0.022 0.000 1.110 183 M CB 1.115 33.707 32.600 -0.015 0.000 1.773 183 M HN -0.033 nan 8.290 nan 0.000 0.463 184 P HA 0.027 nan 4.420 nan 0.000 0.272 184 P C 0.207 177.502 177.300 -0.009 0.000 1.240 184 P CA -0.335 62.760 63.100 -0.009 0.000 0.791 184 P CB 0.679 32.371 31.700 -0.013 0.000 0.978 185 K N 1.457 121.856 120.400 -0.001 0.000 2.089 185 K HA -0.162 4.157 4.320 -0.001 0.000 0.210 185 K C 2.052 178.649 176.600 -0.006 0.000 1.048 185 K CA 2.428 58.715 56.287 -0.001 0.000 0.926 185 K CB -1.302 31.199 32.500 0.002 0.000 0.714 185 K HN 0.704 nan 8.250 nan 0.000 0.448 186 G N 1.277 110.071 108.800 -0.011 0.000 2.421 186 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.216 186 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.216 186 G C 1.559 176.448 174.900 -0.018 0.000 1.171 186 G CA 0.797 45.888 45.100 -0.014 0.000 0.775 186 G HN 0.345 nan 8.290 nan 0.000 0.543 187 L N 0.813 122.021 121.223 -0.026 0.000 2.109 187 L HA 0.079 4.418 4.340 -0.001 0.000 0.207 187 L C 2.885 179.748 176.870 -0.012 0.000 1.086 187 L CA 2.264 57.087 54.840 -0.028 0.000 0.760 187 L CB -0.798 41.227 42.059 -0.058 0.000 0.910 187 L HN 0.165 nan 8.230 nan 0.000 0.437 188 T N -0.221 114.328 114.554 -0.008 0.000 2.746 188 T HA -0.142 4.208 4.350 -0.001 0.000 0.267 188 T C 1.884 176.589 174.700 0.008 0.000 1.039 188 T CA 1.371 63.474 62.100 0.005 0.000 1.142 188 T CB -0.447 68.425 68.868 0.007 0.000 0.866 188 T HN 0.508 nan 8.240 nan 0.000 0.444 189 A N 1.251 124.071 122.820 0.001 0.000 1.898 189 A HA 0.265 4.584 4.320 -0.001 0.000 0.216 189 A C 2.607 180.186 177.584 -0.008 0.000 1.181 189 A CA 1.670 53.705 52.037 -0.002 0.000 0.620 189 A CB -1.005 17.991 19.000 -0.007 0.000 0.819 189 A HN 0.492 nan 8.150 nan 0.000 0.442 190 A N -0.251 122.562 122.820 -0.011 0.000 1.898 190 A HA -0.060 4.259 4.320 -0.001 0.000 0.216 190 A C 2.438 180.018 177.584 -0.007 0.000 1.181 190 A CA 2.403 54.429 52.037 -0.017 0.000 0.620 190 A CB -1.284 17.707 19.000 -0.015 0.000 0.819 190 A HN 0.723 nan 8.150 nan 0.000 0.442 191 T N -2.969 111.593 114.554 0.013 0.000 2.904 191 T HA 0.076 4.426 4.350 -0.001 0.000 0.267 191 T C 1.878 176.593 174.700 0.026 0.000 1.059 191 T CA 1.458 63.580 62.100 0.037 0.000 1.137 191 T CB -0.706 68.194 68.868 0.053 0.000 0.879 191 T HN 0.364 nan 8.240 nan 0.000 0.467 192 G N 1.240 110.052 108.800 0.021 0.000 2.408 192 G HA2 -0.061 3.899 3.960 -0.001 0.000 0.217 192 G HA3 -0.061 3.899 3.960 -0.001 0.000 0.217 192 G C 1.585 176.488 174.900 0.004 0.000 1.150 192 G CA 0.663 45.778 45.100 0.025 0.000 0.776 192 G HN 0.332 nan 8.290 nan 0.000 0.542 193 M N 0.668 120.258 119.600 -0.017 0.000 2.394 193 M HA 0.051 4.531 4.480 -0.001 0.000 0.264 193 M C 1.879 178.128 176.300 -0.086 0.000 1.073 193 M CA 0.824 56.103 55.300 -0.035 0.000 1.111 193 M CB -0.491 32.081 32.600 -0.047 0.000 1.401 193 M HN 0.218 nan 8.290 nan 0.000 0.448 194 D N 0.494 120.823 120.400 -0.119 0.000 2.123 194 D HA -0.025 4.615 4.640 -0.001 0.000 0.200 194 D C 1.916 177.908 176.300 -0.513 0.000 0.976 194 D CA 1.523 55.369 54.000 -0.257 0.000 0.831 194 D CB 0.224 40.960 40.800 -0.107 0.000 0.974 194 D HN 0.221 nan 8.370 nan 0.000 0.469 195 A N 0.185 122.867 122.820 -0.229 0.000 1.902 195 A HA -0.114 4.205 4.320 -0.001 0.000 0.217 195 A C 2.170 179.745 177.584 -0.016 0.000 1.181 195 A CA 1.379 53.370 52.037 -0.076 0.000 0.623 195 A CB -0.959 18.092 19.000 0.085 0.000 0.818 195 A HN 0.380 nan 8.150 nan 0.000 0.443 196 L N -0.187 121.044 121.223 0.013 0.000 2.046 196 L HA -0.121 4.219 4.340 -0.001 0.000 0.208 196 L C 2.486 179.477 176.870 0.202 0.000 1.077 196 L CA 2.753 57.661 54.840 0.114 0.000 0.747 196 L CB -1.028 41.115 42.059 0.140 0.000 0.896 196 L HN 0.384 nan 8.230 nan 0.000 0.432 197 T N -1.461 113.140 114.554 0.079 0.000 2.746 197 T HA -0.222 4.128 4.350 -0.001 0.000 0.267 197 T C 1.644 176.472 174.700 0.213 0.000 1.039 197 T CA 1.873 64.055 62.100 0.138 0.000 1.142 197 T CB -0.552 68.340 68.868 0.040 0.000 0.866 197 T HN 0.594 nan 8.240 nan 0.000 0.444 198 H N 0.704 119.839 119.070 0.109 0.000 2.353 198 H HA 0.044 4.599 4.556 -0.001 0.000 0.300 198 H C 2.607 178.010 175.328 0.126 0.000 1.090 198 H CA 0.787 56.826 56.048 -0.014 0.000 1.327 198 H CB -0.108 29.597 29.762 -0.096 0.000 1.383 198 H HN 0.382 nan 8.280 nan 0.000 0.508 199 A N 1.002 123.972 122.820 0.250 0.000 1.858 199 A HA -0.172 4.147 4.320 -0.001 0.000 0.216 199 A C 2.003 179.664 177.584 0.128 0.000 1.190 199 A CA 1.382 53.503 52.037 0.140 0.000 0.617 199 A CB -0.903 18.100 19.000 0.004 0.000 0.827 199 A HN 0.269 nan 8.150 nan 0.000 0.443 200 F N 0.429 120.449 119.950 0.117 0.000 2.069 200 F HA -0.161 4.366 4.527 -0.001 0.000 0.298 200 F C 2.607 178.500 175.800 0.155 0.000 1.113 200 F CA 2.040 60.112 58.000 0.121 0.000 1.214 200 F CB -0.317 38.726 39.000 0.073 0.000 0.978 200 F HN 0.313 nan 8.300 nan 0.000 0.474 201 E N -0.329 120.075 120.200 0.340 0.000 2.106 201 E HA -0.172 4.177 4.350 -0.001 0.000 0.192 201 E C 2.371 179.092 176.600 0.201 0.000 0.984 201 E CA 0.981 57.521 56.400 0.233 0.000 0.806 201 E CB -0.367 29.442 29.700 0.181 0.000 0.750 201 E HN 0.384 nan 8.360 nan 0.000 0.458 202 A N 0.700 123.656 122.820 0.226 0.000 1.930 202 A HA -0.183 4.137 4.320 -0.001 0.000 0.217 202 A C 1.963 179.661 177.584 0.190 0.000 1.175 202 A CA 1.017 53.180 52.037 0.210 0.000 0.627 202 A CB -0.619 18.531 19.000 0.250 0.000 0.815 202 A HN 0.319 nan 8.150 nan 0.000 0.443 203 Y N 0.849 121.201 120.300 0.087 0.000 2.373 203 Y HA -0.072 4.478 4.550 -0.001 0.000 0.293 203 Y C 2.393 178.328 175.900 0.059 0.000 1.129 203 Y CA 1.519 59.649 58.100 0.050 0.000 1.226 203 Y CB 0.045 38.503 38.460 -0.003 0.000 1.000 203 Y HN 0.297 nan 8.280 nan 0.000 0.549 204 S N -1.138 114.652 115.700 0.151 0.000 2.528 204 S HA -0.005 4.465 4.470 -0.001 0.000 0.219 204 S C 0.860 175.470 174.600 0.016 0.000 0.985 204 S CA 0.357 58.605 58.200 0.079 0.000 0.914 204 S CB -0.270 63.018 63.200 0.148 0.000 0.776 204 S HN 0.325 nan 8.310 nan 0.000 0.526 205 S N 2.347 118.067 115.700 0.033 0.000 2.558 205 S HA 0.010 4.480 4.470 -0.001 0.000 0.288 205 S C 1.572 176.167 174.600 -0.009 0.000 1.318 205 S CA 0.323 58.539 58.200 0.026 0.000 1.056 205 S CB 0.673 63.910 63.200 0.061 0.000 0.853 205 S HN 0.542 nan 8.310 nan 0.000 0.505 206 T N 2.033 116.585 114.554 -0.002 0.000 3.113 206 T HA 0.131 4.481 4.350 -0.001 0.000 0.263 206 T C 1.106 175.806 174.700 -0.001 0.000 1.143 206 T CA 0.646 62.739 62.100 -0.011 0.000 1.090 206 T CB -0.190 68.675 68.868 -0.005 0.000 0.922 206 T HN 0.684 nan 8.240 nan 0.000 0.521 207 A N 0.567 123.397 122.820 0.016 0.000 2.423 207 A HA 0.796 5.116 4.320 -0.001 0.000 0.246 207 A C 1.208 178.807 177.584 0.025 0.000 1.278 207 A CA -0.129 51.925 52.037 0.028 0.000 0.903 207 A CB -0.524 18.508 19.000 0.053 0.000 0.997 207 A HN 0.704 nan 8.150 nan 0.000 0.510 208 A N 0.696 123.515 122.820 -0.001 0.000 2.483 208 A HA 0.504 4.823 4.320 -0.001 0.000 0.238 208 A C 0.824 178.399 177.584 -0.015 0.000 1.070 208 A CA 0.866 52.894 52.037 -0.015 0.000 0.770 208 A CB -0.189 18.753 19.000 -0.097 0.000 1.008 208 A HN 0.909 nan 8.150 nan 0.000 0.497 209 T N -0.882 113.676 114.554 0.006 0.000 2.888 209 T HA 0.639 4.989 4.350 -0.001 0.000 0.288 209 T C -2.436 172.261 174.700 -0.006 0.000 1.063 209 T CA -1.620 60.480 62.100 0.000 0.000 1.010 209 T CB 1.540 70.420 68.868 0.020 0.000 1.214 209 T HN 0.190 nan 8.240 nan 0.000 0.533 210 P HA 0.071 nan 4.420 nan 0.000 0.219 210 P C 1.409 178.702 177.300 -0.013 0.000 1.146 210 P CA 0.816 63.907 63.100 -0.014 0.000 0.808 210 P CB -0.076 31.608 31.700 -0.027 0.000 0.779 211 I N -0.903 119.642 120.570 -0.042 0.000 2.193 211 I HA -0.192 3.978 4.170 -0.001 0.000 0.240 211 I C 2.412 178.540 176.117 0.018 0.000 1.084 211 I CA 2.018 63.266 61.300 -0.087 0.000 1.365 211 I CB -1.394 36.442 38.000 -0.273 0.000 1.064 211 I HN 0.077 nan 8.210 nan 0.000 0.410 212 T N -1.853 112.757 114.554 0.093 0.000 2.788 212 T HA -0.189 4.161 4.350 -0.001 0.000 0.268 212 T C 1.546 176.342 174.700 0.159 0.000 1.044 212 T CA 1.497 63.691 62.100 0.157 0.000 1.139 212 T CB -0.450 68.511 68.868 0.155 0.000 0.867 212 T HN 0.176 nan 8.240 nan 0.000 0.454 213 D N 2.043 122.526 120.400 0.138 0.000 2.104 213 D HA 0.015 4.655 4.640 -0.001 0.000 0.194 213 D C 2.542 178.977 176.300 0.225 0.000 0.994 213 D CA 1.621 55.776 54.000 0.257 0.000 0.830 213 D CB -0.790 40.110 40.800 0.166 0.000 0.959 213 D HN 0.574 nan 8.370 nan 0.000 0.452 214 A N 0.235 123.125 122.820 0.117 0.000 1.908 214 A HA -0.203 4.117 4.320 -0.001 0.000 0.218 214 A C 2.550 180.171 177.584 0.062 0.000 1.181 214 A CA 1.544 53.621 52.037 0.066 0.000 0.627 214 A CB -0.919 18.095 19.000 0.024 0.000 0.818 214 A HN 0.378 nan 8.150 nan 0.000 0.445 215 C N -1.216 118.137 119.300 0.087 0.000 2.457 215 C HA 0.185 4.644 4.460 -0.001 0.000 0.278 215 C C 3.297 178.347 174.990 0.099 0.000 1.309 215 C CA 0.468 59.549 59.018 0.105 0.000 1.735 215 C CB -1.286 26.540 27.740 0.144 0.000 1.992 215 C HN 0.706 nan 8.230 nan 0.000 0.493 216 A N 0.653 123.542 122.820 0.116 0.000 1.877 216 A HA -0.087 4.232 4.320 -0.001 0.000 0.216 216 A C 2.139 179.689 177.584 -0.056 0.000 1.186 216 A CA 1.407 53.495 52.037 0.086 0.000 0.620 216 A CB -0.649 18.465 19.000 0.191 0.000 0.822 216 A HN 0.587 nan 8.150 nan 0.000 0.443 217 L N -0.985 120.170 121.223 -0.114 0.000 2.046 217 L HA -0.178 4.162 4.340 -0.001 0.000 0.208 217 L C 2.628 179.425 176.870 -0.121 0.000 1.077 217 L CA 1.819 56.523 54.840 -0.227 0.000 0.747 217 L CB -0.393 41.525 42.059 -0.235 0.000 0.896 217 L HN 0.361 nan 8.230 nan 0.000 0.432 218 K N 0.648 121.021 120.400 -0.045 0.000 2.097 218 K HA -0.103 4.216 4.320 -0.001 0.000 0.205 218 K C 1.999 178.600 176.600 0.002 0.000 1.050 218 K CA 1.473 57.749 56.287 -0.017 0.000 0.938 218 K CB -0.268 32.240 32.500 0.013 0.000 0.718 218 K HN 0.215 nan 8.250 nan 0.000 0.442 219 A N 0.604 123.438 122.820 0.023 0.000 1.877 219 A HA -0.047 4.272 4.320 -0.001 0.000 0.216 219 A C 2.402 179.990 177.584 0.006 0.000 1.186 219 A CA 2.070 54.139 52.037 0.053 0.000 0.620 219 A CB -1.189 17.868 19.000 0.094 0.000 0.822 219 A HN 0.408 nan 8.150 nan 0.000 0.443 220 A N -0.731 122.048 122.820 -0.068 0.000 1.933 220 A HA -0.121 4.199 4.320 -0.001 0.000 0.218 220 A C 2.483 180.023 177.584 -0.073 0.000 1.175 220 A CA 2.276 54.244 52.037 -0.115 0.000 0.628 220 A CB -0.989 17.834 19.000 -0.295 0.000 0.814 220 A HN 0.623 nan 8.150 nan 0.000 0.444 221 S N -0.610 115.045 115.700 -0.074 0.000 2.353 221 S HA -0.211 4.259 4.470 -0.001 0.000 0.222 221 S C 2.141 176.731 174.600 -0.016 0.000 1.035 221 S CA 1.961 60.131 58.200 -0.049 0.000 1.025 221 S CB -0.443 62.727 63.200 -0.050 0.000 0.902 221 S HN 0.543 nan 8.310 nan 0.000 0.440 222 M N 0.440 120.042 119.600 0.002 0.000 2.117 222 M HA -0.029 4.450 4.480 -0.001 0.000 0.262 222 M C 2.176 178.496 176.300 0.035 0.000 1.065 222 M CA 1.517 56.832 55.300 0.025 0.000 1.114 222 M CB -0.576 32.055 32.600 0.051 0.000 1.361 222 M HN 0.352 nan 8.290 nan 0.000 0.408 223 I N 0.262 120.855 120.570 0.038 0.000 2.286 223 I HA -0.245 3.924 4.170 -0.001 0.000 0.248 223 I C 2.682 178.819 176.117 0.032 0.000 1.115 223 I CA 1.149 62.475 61.300 0.043 0.000 1.392 223 I CB -0.543 37.486 38.000 0.048 0.000 1.065 223 I HN 0.260 nan 8.210 nan 0.000 0.418 224 A N 0.645 123.476 122.820 0.020 0.000 1.969 224 A HA -0.173 4.146 4.320 -0.001 0.000 0.218 224 A C 2.174 179.767 177.584 0.015 0.000 1.169 224 A CA 1.462 53.509 52.037 0.018 0.000 0.635 224 A CB -0.292 18.711 19.000 0.004 0.000 0.810 224 A HN 0.372 nan 8.150 nan 0.000 0.445 225 K N -0.946 119.462 120.400 0.014 0.000 2.367 225 K HA 0.160 4.480 4.320 -0.001 0.000 0.194 225 K C 0.454 177.066 176.600 0.020 0.000 1.027 225 K CA 0.332 56.627 56.287 0.013 0.000 1.075 225 K CB 0.276 32.780 32.500 0.008 0.000 0.845 225 K HN 0.397 nan 8.250 nan 0.000 0.529 226 N N -0.217 118.499 118.700 0.027 0.000 2.166 226 N HA -0.008 4.732 4.740 -0.001 0.000 0.222 226 N C 1.168 176.698 175.510 0.034 0.000 1.282 226 N CA 0.081 53.151 53.050 0.033 0.000 0.890 226 N CB 0.481 38.994 38.487 0.044 0.000 1.114 226 N HN -0.011 nan 8.380 nan 0.000 0.494 227 L N 2.697 123.940 121.223 0.033 0.000 2.046 227 L HA -0.061 4.279 4.340 -0.001 0.000 0.208 227 L C 2.301 179.185 176.870 0.023 0.000 1.077 227 L CA 1.979 56.837 54.840 0.031 0.000 0.747 227 L CB -0.442 41.636 42.059 0.030 0.000 0.896 227 L HN -0.095 nan 8.230 nan 0.000 0.432 228 K N -0.946 119.466 120.400 0.020 0.000 2.057 228 K HA -0.126 4.193 4.320 -0.001 0.000 0.207 228 K C 1.899 178.508 176.600 0.016 0.000 1.049 228 K CA 2.213 58.509 56.287 0.015 0.000 0.931 228 K CB -0.741 31.767 32.500 0.013 0.000 0.714 228 K HN 0.392 nan 8.250 nan 0.000 0.440 229 T N 0.345 114.910 114.554 0.018 0.000 2.708 229 T HA -0.117 4.233 4.350 -0.001 0.000 0.266 229 T C 1.831 176.543 174.700 0.020 0.000 1.037 229 T CA 1.512 63.623 62.100 0.019 0.000 1.146 229 T CB -0.541 68.339 68.868 0.021 0.000 0.865 229 T HN 0.392 nan 8.240 nan 0.000 0.435 230 A N 0.236 123.071 122.820 0.024 0.000 2.019 230 A HA -0.087 4.232 4.320 -0.001 0.000 0.219 230 A C 2.623 180.219 177.584 0.019 0.000 1.164 230 A CA 1.246 53.298 52.037 0.025 0.000 0.644 230 A CB -1.144 17.875 19.000 0.030 0.000 0.805 230 A HN 0.635 nan 8.150 nan 0.000 0.449 231 C N -0.521 118.789 119.300 0.017 0.000 2.475 231 C HA -0.004 4.455 4.460 -0.001 0.000 0.279 231 C C 1.872 176.869 174.990 0.011 0.000 1.322 231 C CA 0.871 59.896 59.018 0.012 0.000 1.734 231 C CB -0.804 26.942 27.740 0.009 0.000 2.005 231 C HN 0.591 nan 8.230 nan 0.000 0.495 232 D N 0.167 120.574 120.400 0.012 0.000 2.349 232 D HA 0.041 4.680 4.640 -0.001 0.000 0.215 232 D C 0.361 176.668 176.300 0.013 0.000 1.016 232 D CA 0.948 54.955 54.000 0.011 0.000 0.870 232 D CB -0.231 40.575 40.800 0.010 0.000 0.917 232 D HN 0.470 nan 8.370 nan 0.000 0.524 233 N N -0.556 118.153 118.700 0.015 0.000 2.976 233 N HA 0.083 4.823 4.740 -0.001 0.000 0.220 233 N C 0.850 176.372 175.510 0.019 0.000 1.428 233 N CA -0.185 52.874 53.050 0.016 0.000 0.748 233 N CB 0.368 38.865 38.487 0.016 0.000 1.484 233 N HN -0.105 nan 8.380 nan 0.000 0.578 234 G N 0.837 109.649 108.800 0.019 0.000 2.527 234 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.219 234 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.219 234 G C 1.153 176.067 174.900 0.023 0.000 1.117 234 G CA 0.729 45.842 45.100 0.021 0.000 0.759 234 G HN 0.349 nan 8.290 nan 0.000 0.556 235 K N 0.084 120.497 120.400 0.022 0.000 2.393 235 K HA 0.122 4.441 4.320 -0.001 0.000 0.193 235 K C 0.384 176.997 176.600 0.023 0.000 1.026 235 K CA -0.218 56.082 56.287 0.022 0.000 1.064 235 K CB 0.242 32.754 32.500 0.020 0.000 0.833 235 K HN 0.294 nan 8.250 nan 0.000 0.521 236 D N 0.434 120.848 120.400 0.023 0.000 2.367 236 D HA -0.043 4.597 4.640 -0.001 0.000 0.255 236 D C 1.117 177.434 176.300 0.029 0.000 1.300 236 D CA -0.034 53.981 54.000 0.024 0.000 0.959 236 D CB 0.421 41.235 40.800 0.024 0.000 1.064 236 D HN -0.134 nan 8.370 nan 0.000 0.509 237 M N 5.899 125.516 119.600 0.029 0.000 2.117 237 M HA 0.009 4.489 4.480 -0.001 0.000 0.262 237 M C -1.396 174.930 176.300 0.043 0.000 1.065 237 M CA 1.272 56.592 55.300 0.033 0.000 1.114 237 M CB -0.784 31.834 32.600 0.031 0.000 1.361 237 M HN 0.350 nan 8.290 nan 0.000 0.408 238 P HA -0.064 nan 4.420 nan 0.000 0.216 238 P C 1.079 178.413 177.300 0.057 0.000 1.150 238 P CA 2.086 65.215 63.100 0.049 0.000 0.837 238 P CB -0.269 31.453 31.700 0.036 0.000 0.786 239 A N -0.562 122.286 122.820 0.047 0.000 1.929 239 A HA -0.143 4.177 4.320 -0.001 0.000 0.216 239 A C 2.202 179.821 177.584 0.059 0.000 1.176 239 A CA 1.138 53.204 52.037 0.049 0.000 0.628 239 A CB -0.725 18.297 19.000 0.038 0.000 0.816 239 A HN -0.031 nan 8.150 nan 0.000 0.444 240 R N -0.113 120.419 120.500 0.052 0.000 2.075 240 R HA -0.114 4.225 4.340 -0.001 0.000 0.232 240 R C 2.040 178.376 176.300 0.060 0.000 1.126 240 R CA 1.578 57.708 56.100 0.050 0.000 0.963 240 R CB -0.786 29.537 30.300 0.038 0.000 0.858 240 R HN 0.843 nan 8.270 nan 0.000 0.435 241 E N 0.491 120.736 120.200 0.075 0.000 2.106 241 E HA -0.105 4.245 4.350 -0.001 0.000 0.192 241 E C 1.805 178.531 176.600 0.210 0.000 0.984 241 E CA 1.038 57.501 56.400 0.105 0.000 0.806 241 E CB 0.029 29.811 29.700 0.137 0.000 0.750 241 E HN 0.275 nan 8.360 nan 0.000 0.458 242 A N 0.958 123.887 122.820 0.181 0.000 1.902 242 A HA -0.164 4.155 4.320 -0.001 0.000 0.217 242 A C 2.162 179.855 177.584 0.182 0.000 1.181 242 A CA 1.464 53.617 52.037 0.192 0.000 0.623 242 A CB -0.361 18.703 19.000 0.107 0.000 0.818 242 A HN 0.280 nan 8.150 nan 0.000 0.443 243 M N -0.379 119.296 119.600 0.126 0.000 2.229 243 M HA -0.059 4.420 4.480 -0.001 0.000 0.264 243 M C 2.462 178.837 176.300 0.124 0.000 1.063 243 M CA 1.385 56.753 55.300 0.114 0.000 1.114 243 M CB -1.524 31.125 32.600 0.082 0.000 1.387 243 M HN 0.495 nan 8.290 nan 0.000 0.420 244 A N -0.741 122.132 122.820 0.090 0.000 1.877 244 A HA -0.188 4.132 4.320 -0.001 0.000 0.216 244 A C 2.016 179.640 177.584 0.067 0.000 1.186 244 A CA 1.371 53.430 52.037 0.037 0.000 0.620 244 A CB -1.008 17.944 19.000 -0.079 0.000 0.822 244 A HN 0.390 nan 8.150 nan 0.000 0.443 245 Y N -0.016 120.337 120.300 0.088 0.000 2.145 245 Y HA -0.134 4.415 4.550 -0.001 0.000 0.286 245 Y C 2.991 178.992 175.900 0.168 0.000 1.145 245 Y CA 1.064 59.225 58.100 0.102 0.000 1.148 245 Y CB -0.730 37.764 38.460 0.057 0.000 0.981 245 Y HN 0.328 nan 8.280 nan 0.000 0.507 246 A N 0.370 123.369 122.820 0.298 0.000 1.883 246 A HA -0.328 3.991 4.320 -0.001 0.000 0.217 246 A C 2.139 179.859 177.584 0.227 0.000 1.186 246 A CA 2.225 54.394 52.037 0.220 0.000 0.624 246 A CB -0.939 18.154 19.000 0.154 0.000 0.822 246 A HN 0.609 nan 8.150 nan 0.000 0.444 247 Q N -1.762 118.173 119.800 0.226 0.000 2.167 247 Q HA -0.092 4.248 4.340 -0.001 0.000 0.202 247 Q C 1.687 177.851 176.000 0.272 0.000 0.970 247 Q CA 1.868 57.816 55.803 0.240 0.000 0.855 247 Q CB -0.776 28.088 28.738 0.211 0.000 0.911 247 Q HN 0.551 nan 8.270 nan 0.000 0.438 248 F N 0.767 120.799 119.950 0.137 0.000 2.113 248 F HA 0.032 4.558 4.527 -0.001 0.000 0.297 248 F C 1.661 177.543 175.800 0.137 0.000 1.103 248 F CA 1.118 59.184 58.000 0.111 0.000 1.248 248 F CB -0.060 38.987 39.000 0.078 0.000 0.999 248 F HN 0.077 nan 8.300 nan 0.000 0.475 249 L N -0.051 121.374 121.223 0.337 0.000 2.042 249 L HA -0.260 4.079 4.340 -0.001 0.000 0.210 249 L C 2.760 179.722 176.870 0.153 0.000 1.076 249 L CA 1.306 56.286 54.840 0.233 0.000 0.749 249 L CB -1.112 41.083 42.059 0.226 0.000 0.893 249 L HN 0.247 nan 8.230 nan 0.000 0.432 250 A N 0.017 122.955 122.820 0.196 0.000 1.933 250 A HA -0.138 4.181 4.320 -0.001 0.000 0.218 250 A C 2.387 180.157 177.584 0.311 0.000 1.175 250 A CA 1.765 53.963 52.037 0.267 0.000 0.628 250 A CB -1.188 18.015 19.000 0.338 0.000 0.814 250 A HN 0.464 nan 8.150 nan 0.000 0.444 251 G N -0.827 108.063 108.800 0.150 0.000 2.408 251 G HA2 -0.168 3.791 3.960 -0.001 0.000 0.217 251 G HA3 -0.168 3.791 3.960 -0.001 0.000 0.217 251 G C 1.617 176.275 174.900 -0.403 0.000 1.150 251 G CA 1.015 46.030 45.100 -0.141 0.000 0.776 251 G HN 0.456 nan 8.290 nan 0.000 0.542 252 M N 0.800 120.212 119.600 -0.312 0.000 2.149 252 M HA -0.067 4.412 4.480 -0.001 0.000 0.261 252 M C 2.941 179.208 176.300 -0.055 0.000 1.064 252 M CA 1.482 56.660 55.300 -0.203 0.000 1.102 252 M CB -0.195 32.451 32.600 0.076 0.000 1.369 252 M HN 0.350 nan 8.290 nan 0.000 0.408 253 A N 0.495 123.342 122.820 0.044 0.000 1.843 253 A HA -0.121 4.198 4.320 -0.001 0.000 0.213 253 A C 1.897 179.545 177.584 0.106 0.000 1.202 253 A CA 1.289 53.404 52.037 0.130 0.000 0.607 253 A CB -1.012 18.104 19.000 0.193 0.000 0.847 253 A HN 0.606 nan 8.150 nan 0.000 0.445 254 F N 1.144 121.093 119.950 -0.003 0.000 2.325 254 F HA -0.057 4.469 4.527 -0.001 0.000 0.299 254 F C 1.537 177.344 175.800 0.012 0.000 1.090 254 F CA 1.520 59.516 58.000 -0.007 0.000 1.392 254 F CB -0.654 38.295 39.000 -0.084 0.000 1.053 254 F HN 0.251 nan 8.300 nan 0.000 0.521 255 N N 0.817 119.008 118.700 -0.848 0.000 2.289 255 N HA -0.185 4.555 4.740 -0.001 0.000 0.184 255 N C 1.153 176.412 175.510 -0.418 0.000 1.016 255 N CA 1.696 54.226 53.050 -0.866 0.000 0.872 255 N CB -0.374 37.515 38.487 -0.998 0.000 0.973 255 N HN 0.434 nan 8.380 nan 0.000 0.433 256 N N -1.105 117.451 118.700 -0.240 0.000 2.397 256 N HA 0.156 4.895 4.740 -0.001 0.000 0.190 256 N C 0.706 176.249 175.510 0.055 0.000 1.099 256 N CA 0.655 53.655 53.050 -0.084 0.000 0.876 256 N CB 0.297 38.700 38.487 -0.140 0.000 1.143 256 N HN 0.251 nan 8.380 nan 0.000 0.468 257 A N 0.223 123.096 122.820 0.088 0.000 2.220 257 A HA 0.350 4.670 4.320 -0.001 0.000 0.211 257 A C 0.838 178.503 177.584 0.136 0.000 1.176 257 A CA 0.286 52.388 52.037 0.109 0.000 0.834 257 A CB 0.337 19.403 19.000 0.110 0.000 0.868 257 A HN 0.107 nan 8.150 nan 0.000 0.488 258 S N -2.733 113.081 115.700 0.191 0.000 3.880 258 S HA -0.134 4.336 4.470 -0.001 0.000 0.639 258 S C 0.022 174.740 174.600 0.195 0.000 1.856 258 S CA 0.593 58.928 58.200 0.225 0.000 2.023 258 S CB -1.309 61.983 63.200 0.153 0.000 0.328 258 S HN 0.654 nan 8.310 nan 0.000 1.793 259 L N 0.184 121.479 121.223 0.120 0.000 2.818 259 L HA 0.881 5.220 4.340 -0.001 0.000 0.230 259 L C 1.316 178.238 176.870 0.087 0.000 2.013 259 L CA -0.119 54.756 54.840 0.059 0.000 2.420 259 L CB 0.437 42.415 42.059 -0.135 0.000 2.612 259 L HN 0.945 nan 8.230 nan 0.000 0.595 260 G N -2.526 106.340 108.800 0.109 0.000 2.772 260 G HA2 0.209 4.169 3.960 -0.001 0.000 0.284 260 G HA3 0.209 4.169 3.960 -0.001 0.000 0.284 260 G C -0.668 174.383 174.900 0.253 0.000 1.217 260 G CA -0.274 44.918 45.100 0.153 0.000 0.831 260 G HN 0.181 nan 8.290 nan 0.000 0.523 261 Y N 0.181 120.500 120.300 0.033 0.000 2.403 261 Y HA -0.039 4.510 4.550 -0.001 0.000 0.291 261 Y C 3.045 178.892 175.900 -0.088 0.000 1.143 261 Y CA 0.891 58.973 58.100 -0.031 0.000 1.257 261 Y CB -0.703 37.728 38.460 -0.048 0.000 0.984 261 Y HN 0.085 nan 8.280 nan 0.000 0.550 262 V N -0.780 119.201 119.914 0.111 0.000 2.261 262 V HA -0.311 3.809 4.120 -0.001 0.000 0.246 262 V C 2.067 178.075 176.094 -0.144 0.000 1.047 262 V CA 2.318 64.599 62.300 -0.031 0.000 1.015 262 V CB -0.722 31.099 31.823 -0.003 0.000 0.642 262 V HN 0.300 nan 8.190 nan 0.000 0.446 263 H N 0.177 119.146 119.070 -0.169 0.000 2.363 263 H HA 0.084 4.639 4.556 -0.001 0.000 0.301 263 H C 2.266 177.300 175.328 -0.490 0.000 1.074 263 H CA 1.487 57.302 56.048 -0.387 0.000 1.354 263 H CB -0.555 28.996 29.762 -0.352 0.000 1.397 263 H HN 0.407 nan 8.280 nan 0.000 0.516 264 A N 0.607 123.363 122.820 -0.106 0.000 1.892 264 A HA -0.249 4.071 4.320 -0.001 0.000 0.218 264 A C 2.290 179.846 177.584 -0.047 0.000 1.188 264 A CA 2.108 54.114 52.037 -0.052 0.000 0.631 264 A CB -0.621 18.384 19.000 0.007 0.000 0.822 264 A HN 0.345 nan 8.150 nan 0.000 0.447 265 M N -0.905 118.628 119.600 -0.111 0.000 2.156 265 M HA -0.036 4.443 4.480 -0.001 0.000 0.264 265 M C 2.549 178.885 176.300 0.061 0.000 1.067 265 M CA 1.220 56.486 55.300 -0.057 0.000 1.131 265 M CB -0.357 31.988 32.600 -0.426 0.000 1.368 265 M HN 0.450 nan 8.290 nan 0.000 0.416 266 A N -0.282 122.477 122.820 -0.101 0.000 1.940 266 A HA -0.204 4.115 4.320 -0.001 0.000 0.219 266 A C 1.676 179.287 177.584 0.045 0.000 1.176 266 A CA 1.629 53.603 52.037 -0.104 0.000 0.631 266 A CB -1.408 17.380 19.000 -0.354 0.000 0.814 266 A HN 0.589 nan 8.150 nan 0.000 0.446 267 H N -1.105 117.972 119.070 0.012 0.000 2.518 267 H HA -0.089 4.466 4.556 -0.001 0.000 0.289 267 H C 1.958 177.274 175.328 -0.021 0.000 1.051 267 H CA 0.814 56.877 56.048 0.025 0.000 1.280 267 H CB 0.277 30.063 29.762 0.041 0.000 1.380 267 H HN 0.475 nan 8.280 nan 0.000 0.566 268 Q N 0.254 120.161 119.800 0.178 0.000 2.204 268 Q HA 0.006 4.346 4.340 -0.001 0.000 0.198 268 Q C 2.453 178.562 176.000 0.182 0.000 0.946 268 Q CA 0.467 56.370 55.803 0.168 0.000 0.859 268 Q CB 0.050 28.977 28.738 0.315 0.000 0.946 268 Q HN 0.499 nan 8.270 nan 0.000 0.474 269 L N -0.442 120.920 121.223 0.232 0.000 2.023 269 L HA 0.015 4.355 4.340 -0.001 0.000 0.205 269 L C 1.953 178.961 176.870 0.230 0.000 1.073 269 L CA 1.310 56.333 54.840 0.305 0.000 0.745 269 L CB -0.701 41.488 42.059 0.217 0.000 0.900 269 L HN 0.221 nan 8.230 nan 0.000 0.435 270 G N -1.186 107.692 108.800 0.130 0.000 3.210 270 G HA2 0.203 4.162 3.960 -0.001 0.000 0.220 270 G HA3 0.203 4.162 3.960 -0.001 0.000 0.220 270 G C 1.045 175.969 174.900 0.041 0.000 1.200 270 G CA 0.517 45.675 45.100 0.097 0.000 0.834 270 G HN 0.469 nan 8.290 nan 0.000 0.524 271 G N -0.243 108.536 108.800 -0.035 0.000 2.865 271 G HA2 0.108 4.067 3.960 -0.001 0.000 0.204 271 G HA3 0.108 4.067 3.960 -0.001 0.000 0.204 271 G C 1.182 175.904 174.900 -0.298 0.000 1.140 271 G CA 0.081 45.056 45.100 -0.208 0.000 0.842 271 G HN 0.268 nan 8.290 nan 0.000 0.631 272 Y N -0.146 120.003 120.300 -0.251 0.000 2.420 272 Y HA 0.227 4.776 4.550 -0.001 0.000 0.292 272 Y C 1.249 176.874 175.900 -0.459 0.000 1.119 272 Y CA 0.273 58.105 58.100 -0.446 0.000 1.229 272 Y CB 0.134 38.165 38.460 -0.715 0.000 1.026 272 Y HN 0.224 nan 8.280 nan 0.000 0.554 273 Y N -0.318 120.049 120.300 0.111 0.000 2.720 273 Y HA 0.237 4.787 4.550 -0.001 0.000 0.277 273 Y C 0.077 175.994 175.900 0.028 0.000 1.144 273 Y CA -1.714 56.419 58.100 0.055 0.000 1.221 273 Y CB -1.257 37.230 38.460 0.044 0.000 1.163 273 Y HN -0.045 nan 8.280 nan 0.000 0.537 274 N N 1.353 120.113 118.700 0.100 0.000 2.805 274 N HA -0.229 4.510 4.740 -0.001 0.000 0.280 274 N C -0.788 174.768 175.510 0.077 0.000 0.982 274 N CA 0.695 53.783 53.050 0.064 0.000 0.846 274 N CB -0.801 37.713 38.487 0.045 0.000 0.932 274 N HN 0.446 nan 8.380 nan 0.000 0.583 275 L N 0.758 122.034 121.223 0.089 0.000 2.375 275 L HA 0.466 4.805 4.340 -0.001 0.000 0.268 275 L C -1.506 175.398 176.870 0.057 0.000 1.058 275 L CA -2.033 52.847 54.840 0.067 0.000 0.803 275 L CB 0.869 42.967 42.059 0.065 0.000 1.212 275 L HN 0.089 nan 8.230 nan 0.000 0.451 276 P HA -0.030 nan 4.420 nan 0.000 0.264 276 P C 0.137 177.475 177.300 0.063 0.000 1.236 276 P CA 0.175 63.305 63.100 0.049 0.000 0.811 276 P CB 0.457 32.170 31.700 0.021 0.000 0.840 277 H N 4.944 124.021 119.070 0.012 0.000 2.286 277 H HA -0.285 4.271 4.556 -0.001 0.000 0.284 277 H C 2.176 177.490 175.328 -0.024 0.000 1.116 277 H CA 3.108 59.167 56.048 0.018 0.000 1.175 277 H CB -0.823 28.973 29.762 0.058 0.000 1.347 277 H HN 0.517 nan 8.280 nan 0.000 0.475 278 G N -0.426 108.414 108.800 0.066 0.000 2.529 278 G HA2 -0.333 3.627 3.960 -0.001 0.000 0.219 278 G HA3 -0.333 3.627 3.960 -0.001 0.000 0.219 278 G C 1.914 176.749 174.900 -0.109 0.000 1.177 278 G CA 2.587 47.673 45.100 -0.023 0.000 0.773 278 G HN 0.631 nan 8.290 nan 0.000 0.573 279 V N -1.240 118.627 119.914 -0.079 0.000 2.379 279 V HA -0.150 3.969 4.120 -0.001 0.000 0.245 279 V C 2.736 178.758 176.094 -0.120 0.000 1.044 279 V CA 1.725 63.974 62.300 -0.085 0.000 1.036 279 V CB -1.343 30.448 31.823 -0.055 0.000 0.664 279 V HN 0.396 nan 8.190 nan 0.000 0.453 280 C N 1.412 120.629 119.300 -0.137 0.000 2.398 280 C HA -0.170 4.290 4.460 -0.001 0.000 0.276 280 C C 2.711 177.574 174.990 -0.211 0.000 1.222 280 C CA 2.088 61.017 59.018 -0.149 0.000 1.746 280 C CB -1.962 25.698 27.740 -0.132 0.000 2.039 280 C HN 0.735 nan 8.230 nan 0.000 0.470 281 N N 1.106 119.611 118.700 -0.327 0.000 2.120 281 N HA -0.063 4.677 4.740 -0.001 0.000 0.188 281 N C 1.900 177.275 175.510 -0.225 0.000 1.024 281 N CA 1.495 54.324 53.050 -0.369 0.000 0.852 281 N CB -0.331 37.824 38.487 -0.554 0.000 1.003 281 N HN 0.522 nan 8.380 nan 0.000 0.424 282 A N 0.433 123.145 122.820 -0.179 0.000 1.883 282 A HA -0.138 4.181 4.320 -0.001 0.000 0.217 282 A C 2.326 179.846 177.584 -0.108 0.000 1.186 282 A CA 1.484 53.446 52.037 -0.125 0.000 0.624 282 A CB -0.909 18.034 19.000 -0.095 0.000 0.822 282 A HN 0.130 nan 8.150 nan 0.000 0.444 283 V N -0.675 119.183 119.914 -0.095 0.000 2.379 283 V HA -0.166 3.953 4.120 -0.001 0.000 0.245 283 V C 2.450 178.540 176.094 -0.007 0.000 1.044 283 V CA 1.635 63.902 62.300 -0.054 0.000 1.036 283 V CB -0.660 31.127 31.823 -0.059 0.000 0.664 283 V HN 0.461 nan 8.190 nan 0.000 0.453 284 L N -0.686 120.505 121.223 -0.054 0.000 2.093 284 L HA -0.081 4.259 4.340 -0.001 0.000 0.208 284 L C 2.185 179.025 176.870 -0.050 0.000 1.085 284 L CA 1.423 56.241 54.840 -0.036 0.000 0.755 284 L CB -1.111 40.868 42.059 -0.133 0.000 0.904 284 L HN 0.280 nan 8.230 nan 0.000 0.435 285 L N 0.635 121.787 121.223 -0.119 0.000 1.997 285 L HA -0.228 4.112 4.340 -0.001 0.000 0.227 285 L C -0.449 176.290 176.870 -0.217 0.000 1.087 285 L CA 2.501 57.240 54.840 -0.169 0.000 0.797 285 L CB -1.970 39.970 42.059 -0.199 0.000 0.902 285 L HN 0.167 nan 8.230 nan 0.000 0.441 286 P HA -0.184 nan 4.420 nan 0.000 0.216 286 P C 1.387 178.506 177.300 -0.301 0.000 1.153 286 P CA 1.909 64.807 63.100 -0.338 0.000 0.858 286 P CB -0.323 31.125 31.700 -0.421 0.000 0.789 287 H N -1.333 117.684 119.070 -0.088 0.000 2.357 287 H HA -0.015 4.540 4.556 -0.001 0.000 0.301 287 H C 1.942 177.253 175.328 -0.029 0.000 1.082 287 H CA 1.142 57.157 56.048 -0.054 0.000 1.342 287 H CB -0.899 28.822 29.762 -0.068 0.000 1.389 287 H HN 0.001 nan 8.280 nan 0.000 0.511 288 V N 1.482 121.427 119.914 0.051 0.000 2.548 288 V HA -0.179 3.941 4.120 -0.001 0.000 0.249 288 V C 2.779 178.924 176.094 0.085 0.000 1.055 288 V CA 0.901 63.242 62.300 0.067 0.000 1.065 288 V CB -0.543 31.297 31.823 0.028 0.000 0.681 288 V HN 0.244 nan 8.190 nan 0.000 0.462 289 L N 0.192 121.398 121.223 -0.028 0.000 2.083 289 L HA -0.147 4.192 4.340 -0.001 0.000 0.209 289 L C 2.750 179.623 176.870 0.004 0.000 1.083 289 L CA 1.571 56.377 54.840 -0.058 0.000 0.752 289 L CB -0.802 41.128 42.059 -0.215 0.000 0.899 289 L HN 0.374 nan 8.230 nan 0.000 0.433 290 A N -0.635 122.196 122.820 0.018 0.000 1.898 290 A HA -0.279 4.040 4.320 -0.001 0.000 0.216 290 A C 2.187 179.826 177.584 0.093 0.000 1.181 290 A CA 1.467 53.531 52.037 0.044 0.000 0.620 290 A CB -0.842 18.188 19.000 0.049 0.000 0.819 290 A HN 0.457 nan 8.150 nan 0.000 0.442 291 Y N 1.473 121.777 120.300 0.006 0.000 2.114 291 Y HA -0.225 4.324 4.550 -0.001 0.000 0.284 291 Y C 2.043 177.939 175.900 -0.007 0.000 1.143 291 Y CA 2.271 60.379 58.100 0.014 0.000 1.135 291 Y CB -0.280 38.202 38.460 0.036 0.000 0.980 291 Y HN 0.319 nan 8.280 nan 0.000 0.499 292 N N 0.464 119.182 118.700 0.029 0.000 2.396 292 N HA -0.084 4.655 4.740 -0.001 0.000 0.180 292 N C 1.878 177.341 175.510 -0.078 0.000 1.028 292 N CA 1.015 54.012 53.050 -0.089 0.000 0.893 292 N CB -0.621 37.870 38.487 0.007 0.000 0.967 292 N HN 0.529 nan 8.380 nan 0.000 0.440 293 A N 0.826 123.627 122.820 -0.033 0.000 2.032 293 A HA -0.189 4.130 4.320 -0.001 0.000 0.221 293 A C 2.310 179.869 177.584 -0.042 0.000 1.165 293 A CA 1.966 53.993 52.037 -0.016 0.000 0.645 293 A CB -0.766 18.235 19.000 0.000 0.000 0.807 293 A HN 0.454 nan 8.150 nan 0.000 0.453 294 S N -1.117 114.530 115.700 -0.088 0.000 2.442 294 S HA -0.037 4.432 4.470 -0.001 0.000 0.236 294 S C 1.413 175.961 174.600 -0.087 0.000 1.007 294 S CA 1.452 59.597 58.200 -0.091 0.000 0.965 294 S CB -0.249 62.871 63.200 -0.132 0.000 0.773 294 S HN 0.297 nan 8.310 nan 0.000 0.504 295 V N 0.716 120.571 119.914 -0.099 0.000 3.307 295 V HA 0.227 4.346 4.120 -0.001 0.000 0.244 295 V C 1.240 177.307 176.094 -0.045 0.000 1.196 295 V CA 0.727 62.979 62.300 -0.080 0.000 1.132 295 V CB 0.899 32.656 31.823 -0.109 0.000 0.875 295 V HN 0.585 nan 8.190 nan 0.000 0.468 296 V N -2.176 117.721 119.914 -0.028 0.000 2.778 296 V HA 0.666 4.785 4.120 -0.001 0.000 0.356 296 V C 1.464 177.582 176.094 0.040 0.000 1.283 296 V CA 0.252 62.556 62.300 0.007 0.000 1.247 296 V CB -0.115 31.719 31.823 0.019 0.000 1.408 296 V HN 0.165 nan 8.190 nan 0.000 0.620 297 A N 1.667 124.501 122.820 0.024 0.000 1.940 297 A HA 0.022 4.342 4.320 -0.001 0.000 0.219 297 A C 2.250 179.868 177.584 0.056 0.000 1.176 297 A CA 2.279 54.339 52.037 0.037 0.000 0.631 297 A CB -0.974 18.037 19.000 0.018 0.000 0.814 297 A HN 0.919 nan 8.150 nan 0.000 0.446 298 G N -0.681 108.147 108.800 0.048 0.000 2.422 298 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.218 298 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.218 298 G C 1.765 176.725 174.900 0.100 0.000 1.146 298 G CA 0.906 46.040 45.100 0.057 0.000 0.769 298 G HN 0.587 nan 8.290 nan 0.000 0.547 299 R N -0.374 120.205 120.500 0.131 0.000 2.153 299 R HA 0.250 4.589 4.340 -0.001 0.000 0.218 299 R C 2.480 178.953 176.300 0.289 0.000 1.072 299 R CA 0.168 56.429 56.100 0.268 0.000 0.990 299 R CB -0.235 30.188 30.300 0.206 0.000 0.889 299 R HN 0.315 nan 8.270 nan 0.000 0.452 300 L N 0.804 122.153 121.223 0.209 0.000 2.141 300 L HA -0.129 4.211 4.340 -0.001 0.000 0.209 300 L C 2.567 179.528 176.870 0.151 0.000 1.094 300 L CA 1.203 56.183 54.840 0.233 0.000 0.763 300 L CB -0.384 41.796 42.059 0.202 0.000 0.908 300 L HN 0.158 nan 8.230 nan 0.000 0.437 301 K N 0.308 120.771 120.400 0.105 0.000 2.097 301 K HA -0.188 4.131 4.320 -0.001 0.000 0.205 301 K C 1.568 178.183 176.600 0.024 0.000 1.050 301 K CA 1.541 57.864 56.287 0.061 0.000 0.938 301 K CB 0.054 32.584 32.500 0.051 0.000 0.718 301 K HN 0.230 nan 8.250 nan 0.000 0.442 302 D N 0.554 120.973 120.400 0.032 0.000 2.104 302 D HA -0.158 4.482 4.640 -0.001 0.000 0.194 302 D C 1.995 178.181 176.300 -0.189 0.000 0.994 302 D CA 1.232 55.206 54.000 -0.043 0.000 0.830 302 D CB -0.288 40.528 40.800 0.027 0.000 0.959 302 D HN 0.061 nan 8.370 nan 0.000 0.452 303 V N 1.110 120.861 119.914 -0.271 0.000 2.295 303 V HA -0.171 3.949 4.120 -0.001 0.000 0.246 303 V C 2.606 178.572 176.094 -0.212 0.000 1.049 303 V CA 2.046 64.100 62.300 -0.410 0.000 1.024 303 V CB -1.136 30.312 31.823 -0.626 0.000 0.648 303 V HN 0.243 nan 8.190 nan 0.000 0.447 304 G N -0.149 108.616 108.800 -0.059 0.000 2.440 304 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.218 304 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.218 304 G C 1.656 176.539 174.900 -0.030 0.000 1.154 304 G CA 1.257 46.359 45.100 0.003 0.000 0.767 304 G HN 0.393 nan 8.290 nan 0.000 0.552 305 V N 1.470 121.357 119.914 -0.044 0.000 2.343 305 V HA -0.114 4.006 4.120 -0.001 0.000 0.247 305 V C 3.309 179.366 176.094 -0.062 0.000 1.051 305 V CA 1.944 64.219 62.300 -0.041 0.000 1.036 305 V CB -0.809 30.993 31.823 -0.035 0.000 0.654 305 V HN 0.473 nan 8.190 nan 0.000 0.451 306 A N -0.589 122.167 122.820 -0.106 0.000 1.933 306 A HA -0.186 4.134 4.320 -0.001 0.000 0.218 306 A C 2.128 179.659 177.584 -0.088 0.000 1.175 306 A CA 1.844 53.812 52.037 -0.115 0.000 0.628 306 A CB -0.536 18.351 19.000 -0.189 0.000 0.814 306 A HN 0.516 nan 8.150 nan 0.000 0.444 307 M N -0.927 118.621 119.600 -0.086 0.000 2.686 307 M HA 0.081 4.561 4.480 -0.001 0.000 0.246 307 M C 1.366 177.651 176.300 -0.024 0.000 1.096 307 M CA 0.842 56.113 55.300 -0.048 0.000 1.076 307 M CB -0.133 32.452 32.600 -0.025 0.000 1.504 307 M HN 0.664 nan 8.290 nan 0.000 0.524 308 G N 0.527 109.311 108.800 -0.027 0.000 2.159 308 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.256 308 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.256 308 G C -0.157 174.737 174.900 -0.009 0.000 0.977 308 G CA -0.456 44.635 45.100 -0.016 0.000 0.652 308 G HN 0.287 nan 8.290 nan 0.000 0.531 309 L N 1.123 122.342 121.223 -0.006 0.000 2.456 309 L HA 0.429 4.769 4.340 -0.001 0.000 0.272 309 L C 0.712 177.582 176.870 -0.001 0.000 1.189 309 L CA 0.090 54.931 54.840 0.001 0.000 0.846 309 L CB 1.058 43.122 42.059 0.009 0.000 1.111 309 L HN 0.271 nan 8.230 nan 0.000 0.475 310 D N 3.572 123.972 120.400 0.001 0.000 2.558 310 D HA 0.204 4.844 4.640 -0.001 0.000 0.221 310 D C 0.688 176.990 176.300 0.003 0.000 1.143 310 D CA 0.117 54.117 54.000 0.001 0.000 1.010 310 D CB -0.082 40.718 40.800 0.001 0.000 1.068 310 D HN 0.462 nan 8.370 nan 0.000 0.511 311 I N -1.223 119.349 120.570 0.004 0.000 4.541 311 I HA 0.412 4.582 4.170 -0.001 0.000 0.337 311 I C 1.541 177.661 176.117 0.006 0.000 1.338 311 I CA -0.516 60.788 61.300 0.007 0.000 1.244 311 I CB 0.281 38.288 38.000 0.011 0.000 1.417 311 I HN 0.126 nan 8.210 nan 0.000 0.501 312 A N 2.216 125.038 122.820 0.003 0.000 2.042 312 A HA -0.195 4.125 4.320 -0.001 0.000 0.222 312 A C 1.803 179.390 177.584 0.005 0.000 1.167 312 A CA 2.132 54.171 52.037 0.003 0.000 0.649 312 A CB -0.748 18.252 19.000 -0.000 0.000 0.809 312 A HN 0.638 nan 8.150 nan 0.000 0.457 313 N N -0.588 118.115 118.700 0.005 0.000 2.336 313 N HA 0.165 4.905 4.740 -0.001 0.000 0.189 313 N C 0.227 175.740 175.510 0.006 0.000 1.113 313 N CA 0.119 53.172 53.050 0.005 0.000 0.858 313 N CB 0.078 38.567 38.487 0.004 0.000 0.970 313 N HN 0.447 nan 8.380 nan 0.000 0.471 314 L N 0.306 121.534 121.223 0.008 0.000 2.456 314 L HA 0.307 4.647 4.340 -0.001 0.000 0.257 314 L C 1.382 178.258 176.870 0.011 0.000 1.162 314 L CA -0.674 54.172 54.840 0.009 0.000 0.808 314 L CB 0.415 42.480 42.059 0.011 0.000 1.136 314 L HN -0.012 nan 8.230 nan 0.000 0.466 315 G N -0.334 108.473 108.800 0.010 0.000 2.606 315 G HA2 0.041 4.001 3.960 -0.001 0.000 0.252 315 G HA3 0.041 4.001 3.960 -0.001 0.000 0.252 315 G C 0.337 175.246 174.900 0.015 0.000 1.206 315 G CA -0.389 44.718 45.100 0.011 0.000 0.861 315 G HN 0.737 nan 8.290 nan 0.000 0.561 316 D N 0.048 120.458 120.400 0.017 0.000 2.123 316 D HA -0.101 4.538 4.640 -0.001 0.000 0.196 316 D C 2.279 178.592 176.300 0.022 0.000 0.992 316 D CA 1.082 55.095 54.000 0.023 0.000 0.833 316 D CB 0.110 40.924 40.800 0.023 0.000 0.954 316 D HN 0.456 nan 8.370 nan 0.000 0.455 317 K N 0.372 120.781 120.400 0.015 0.000 2.002 317 K HA -0.159 4.161 4.320 -0.001 0.000 0.209 317 K C 2.111 178.720 176.600 0.014 0.000 1.048 317 K CA 1.197 57.492 56.287 0.013 0.000 0.930 317 K CB -0.027 32.478 32.500 0.008 0.000 0.714 317 K HN 0.054 nan 8.250 nan 0.000 0.438 318 E N -0.372 119.836 120.200 0.013 0.000 2.152 318 E HA -0.085 4.265 4.350 -0.001 0.000 0.192 318 E C 1.926 178.536 176.600 0.017 0.000 0.983 318 E CA 1.038 57.446 56.400 0.012 0.000 0.818 318 E CB -0.200 29.506 29.700 0.010 0.000 0.758 318 E HN 0.435 nan 8.360 nan 0.000 0.467 319 G N 0.791 109.603 108.800 0.020 0.000 2.402 319 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.216 319 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.216 319 G C 1.663 176.585 174.900 0.037 0.000 1.162 319 G CA 0.759 45.874 45.100 0.026 0.000 0.777 319 G HN 0.379 nan 8.290 nan 0.000 0.539 320 A N 0.334 123.178 122.820 0.040 0.000 1.898 320 A HA 0.018 4.338 4.320 -0.001 0.000 0.216 320 A C 2.218 179.822 177.584 0.033 0.000 1.181 320 A CA 1.937 54.005 52.037 0.051 0.000 0.620 320 A CB -0.339 18.689 19.000 0.047 0.000 0.819 320 A HN 0.277 nan 8.150 nan 0.000 0.442 321 E N 0.309 120.521 120.200 0.019 0.000 2.051 321 E HA -0.141 4.208 4.350 -0.001 0.000 0.192 321 E C 2.294 178.897 176.600 0.005 0.000 0.991 321 E CA 1.358 57.762 56.400 0.007 0.000 0.799 321 E CB -0.469 29.235 29.700 0.006 0.000 0.748 321 E HN 0.469 nan 8.360 nan 0.000 0.449 322 A N 0.037 122.865 122.820 0.013 0.000 1.933 322 A HA -0.157 4.163 4.320 -0.001 0.000 0.218 322 A C 2.440 180.038 177.584 0.023 0.000 1.175 322 A CA 2.149 54.194 52.037 0.014 0.000 0.628 322 A CB -0.824 18.186 19.000 0.016 0.000 0.814 322 A HN 0.306 nan 8.150 nan 0.000 0.444 323 T N 0.214 114.793 114.554 0.042 0.000 2.777 323 T HA -0.042 4.308 4.350 -0.001 0.000 0.266 323 T C 1.783 176.511 174.700 0.048 0.000 1.040 323 T CA 1.376 63.524 62.100 0.081 0.000 1.141 323 T CB -0.361 68.593 68.868 0.144 0.000 0.868 323 T HN 0.434 nan 8.240 nan 0.000 0.444 324 I N 1.027 121.597 120.570 -0.001 0.000 2.286 324 I HA -0.192 3.978 4.170 -0.001 0.000 0.248 324 I C 2.796 178.870 176.117 -0.072 0.000 1.115 324 I CA 1.158 62.413 61.300 -0.076 0.000 1.392 324 I CB -0.317 37.637 38.000 -0.077 0.000 1.065 324 I HN 0.194 nan 8.210 nan 0.000 0.418 325 Q N 1.302 121.080 119.800 -0.037 0.000 2.079 325 Q HA -0.121 4.218 4.340 -0.001 0.000 0.200 325 Q C 2.174 178.158 176.000 -0.026 0.000 0.974 325 Q CA 2.141 57.923 55.803 -0.035 0.000 0.840 325 Q CB -0.338 28.390 28.738 -0.018 0.000 0.898 325 Q HN 0.475 nan 8.270 nan 0.000 0.430 326 A N -0.609 122.208 122.820 -0.004 0.000 1.933 326 A HA -0.124 4.195 4.320 -0.001 0.000 0.218 326 A C 2.278 179.865 177.584 0.005 0.000 1.175 326 A CA 1.621 53.664 52.037 0.010 0.000 0.628 326 A CB -0.795 18.225 19.000 0.033 0.000 0.814 326 A HN 0.265 nan 8.150 nan 0.000 0.444 327 V N 0.128 120.038 119.914 -0.008 0.000 2.343 327 V HA -0.264 3.856 4.120 -0.001 0.000 0.247 327 V C 2.655 178.712 176.094 -0.061 0.000 1.051 327 V CA 2.174 64.454 62.300 -0.033 0.000 1.036 327 V CB -0.781 30.963 31.823 -0.131 0.000 0.654 327 V HN 0.537 nan 8.190 nan 0.000 0.451 328 R N 0.054 120.505 120.500 -0.082 0.000 2.091 328 R HA -0.173 4.166 4.340 -0.001 0.000 0.238 328 R C 2.035 178.306 176.300 -0.048 0.000 1.136 328 R CA 1.816 57.866 56.100 -0.084 0.000 0.959 328 R CB -0.589 29.656 30.300 -0.092 0.000 0.856 328 R HN 0.533 nan 8.270 nan 0.000 0.437 329 D N 0.905 121.286 120.400 -0.032 0.000 2.144 329 D HA -0.144 4.495 4.640 -0.001 0.000 0.199 329 D C 1.881 178.174 176.300 -0.013 0.000 0.984 329 D CA 0.758 54.748 54.000 -0.018 0.000 0.834 329 D CB -0.242 40.552 40.800 -0.010 0.000 0.955 329 D HN 0.064 nan 8.370 nan 0.000 0.465 330 L N 1.037 122.255 121.223 -0.009 0.000 1.994 330 L HA -0.063 4.277 4.340 -0.001 0.000 0.208 330 L C 2.155 179.019 176.870 -0.010 0.000 1.071 330 L CA 1.894 56.733 54.840 -0.002 0.000 0.745 330 L CB -0.856 41.210 42.059 0.011 0.000 0.892 330 L HN -0.017 nan 8.230 nan 0.000 0.431 331 A N -0.264 122.543 122.820 -0.022 0.000 1.883 331 A HA -0.176 4.144 4.320 -0.001 0.000 0.217 331 A C 2.469 180.039 177.584 -0.024 0.000 1.186 331 A CA 2.205 54.224 52.037 -0.030 0.000 0.624 331 A CB -1.361 17.610 19.000 -0.049 0.000 0.822 331 A HN 0.623 nan 8.150 nan 0.000 0.444 332 A N 0.257 123.063 122.820 -0.024 0.000 1.902 332 A HA -0.113 4.206 4.320 -0.001 0.000 0.217 332 A C 2.460 180.037 177.584 -0.012 0.000 1.181 332 A CA 2.402 54.428 52.037 -0.018 0.000 0.623 332 A CB -1.052 17.938 19.000 -0.017 0.000 0.818 332 A HN 1.154 nan 8.150 nan 0.000 0.443 333 S N 0.037 115.732 115.700 -0.009 0.000 2.507 333 S HA -0.022 4.447 4.470 -0.001 0.000 0.235 333 S C 1.246 175.844 174.600 -0.003 0.000 0.988 333 S CA 1.083 59.281 58.200 -0.004 0.000 0.944 333 S CB -0.691 62.508 63.200 -0.001 0.000 0.762 333 S HN 0.946 nan 8.310 nan 0.000 0.526 334 I N -4.074 116.492 120.570 -0.006 0.000 3.947 334 I HA 0.643 4.812 4.170 -0.001 0.000 0.327 334 I C 1.077 177.189 176.117 -0.008 0.000 1.519 334 I CA -0.154 61.144 61.300 -0.005 0.000 1.122 334 I CB 0.056 38.054 38.000 -0.002 0.000 1.146 334 I HN 0.255 nan 8.210 nan 0.000 0.442 335 G N 1.977 110.771 108.800 -0.010 0.000 2.157 335 G HA2 -0.186 3.773 3.960 -0.001 0.000 0.248 335 G HA3 -0.186 3.773 3.960 -0.001 0.000 0.248 335 G C 0.094 174.983 174.900 -0.018 0.000 0.979 335 G CA -0.109 44.983 45.100 -0.012 0.000 0.650 335 G HN 0.340 nan 8.290 nan 0.000 0.529 336 I N 1.505 122.062 120.570 -0.022 0.000 2.588 336 I HA 0.205 4.374 4.170 -0.001 0.000 0.283 336 I C -1.239 174.861 176.117 -0.030 0.000 1.119 336 I CA -2.289 58.993 61.300 -0.030 0.000 1.419 336 I CB -0.073 37.905 38.000 -0.038 0.000 1.394 336 I HN -0.093 nan 8.210 nan 0.000 0.562 337 P HA 0.007 nan 4.420 nan 0.000 0.266 337 P C 0.403 177.686 177.300 -0.028 0.000 1.193 337 P CA 0.077 63.157 63.100 -0.033 0.000 0.770 337 P CB 0.672 32.345 31.700 -0.045 0.000 0.836 338 A N 2.655 125.463 122.820 -0.019 0.000 2.014 338 A HA -0.034 4.286 4.320 -0.001 0.000 0.218 338 A C 0.682 178.274 177.584 0.015 0.000 1.163 338 A CA 1.617 53.653 52.037 -0.002 0.000 0.652 338 A CB -0.807 18.195 19.000 0.004 0.000 0.808 338 A HN 0.820 nan 8.150 nan 0.000 0.449 339 N N -3.783 114.903 118.700 -0.024 0.000 3.339 339 N HA 0.262 5.002 4.740 -0.001 0.000 0.275 339 N C -0.118 175.286 175.510 -0.176 0.000 1.514 339 N CA -0.622 52.388 53.050 -0.066 0.000 0.879 339 N CB 0.000 38.461 38.487 -0.044 0.000 1.557 339 N HN -0.138 nan 8.380 nan 0.000 0.524 340 L N -0.401 120.601 121.223 -0.368 0.000 2.376 340 L HA 0.001 4.340 4.340 -0.001 0.000 0.219 340 L C 1.332 177.919 176.870 -0.472 0.000 1.133 340 L CA 1.181 55.696 54.840 -0.543 0.000 0.816 340 L CB -0.790 40.653 42.059 -1.027 0.000 0.933 340 L HN 0.695 nan 8.230 nan 0.000 0.449 341 T N -0.479 113.892 114.554 -0.305 0.000 2.708 341 T HA -0.186 4.164 4.350 -0.001 0.000 0.266 341 T C 1.625 176.286 174.700 -0.064 0.000 1.037 341 T CA 1.278 63.347 62.100 -0.052 0.000 1.146 341 T CB -0.135 68.776 68.868 0.072 0.000 0.865 341 T HN 0.408 nan 8.240 nan 0.000 0.435 342 E N 0.462 120.617 120.200 -0.074 0.000 2.418 342 E HA 0.027 4.376 4.350 -0.001 0.000 0.197 342 E C 1.381 177.938 176.600 -0.071 0.000 1.026 342 E CA 0.255 56.621 56.400 -0.056 0.000 0.862 342 E CB 0.025 29.698 29.700 -0.044 0.000 0.799 342 E HN 0.276 nan 8.360 nan 0.000 0.518 343 L N -0.567 120.591 121.223 -0.108 0.000 2.567 343 L HA 0.125 4.465 4.340 -0.001 0.000 0.225 343 L C 1.357 178.162 176.870 -0.108 0.000 1.119 343 L CA 1.031 55.809 54.840 -0.103 0.000 0.871 343 L CB -0.304 41.681 42.059 -0.124 0.000 1.036 343 L HN 0.269 nan 8.230 nan 0.000 0.459 344 G N 0.068 108.801 108.800 -0.112 0.000 2.132 344 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.234 344 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.234 344 G C 0.517 175.304 174.900 -0.188 0.000 0.989 344 G CA 0.233 45.261 45.100 -0.119 0.000 0.676 344 G HN 0.574 nan 8.290 nan 0.000 0.522 345 A N -0.186 122.523 122.820 -0.184 0.000 2.322 345 A HA 0.720 5.039 4.320 -0.001 0.000 0.269 345 A C 0.331 177.961 177.584 0.075 0.000 1.094 345 A CA -0.067 51.861 52.037 -0.182 0.000 0.807 345 A CB 0.647 19.516 19.000 -0.218 0.000 1.047 345 A HN 0.219 nan 8.150 nan 0.000 0.487 346 K N 1.687 122.115 120.400 0.046 0.000 2.323 346 K HA 0.269 4.588 4.320 -0.001 0.000 0.259 346 K C 0.235 176.835 176.600 0.000 0.000 0.947 346 K CA -0.630 55.688 56.287 0.053 0.000 0.819 346 K CB 1.786 34.254 32.500 -0.053 0.000 1.109 346 K HN 0.735 nan 8.250 nan 0.000 0.429 347 K N 1.373 121.622 120.400 -0.252 0.000 2.228 347 K HA -0.196 4.123 4.320 -0.001 0.000 0.205 347 K C 1.187 177.630 176.600 -0.261 0.000 1.045 347 K CA 1.549 57.511 56.287 -0.542 0.000 0.931 347 K CB 0.310 32.440 32.500 -0.616 0.000 0.727 347 K HN 0.545 nan 8.250 nan 0.000 0.458 348 E N 0.641 120.746 120.200 -0.159 0.000 2.478 348 E HA -0.153 4.197 4.350 -0.001 0.000 0.198 348 E C 0.478 177.027 176.600 -0.084 0.000 1.046 348 E CA 0.868 57.202 56.400 -0.110 0.000 0.870 348 E CB 0.019 29.671 29.700 -0.080 0.000 0.818 348 E HN 0.335 nan 8.360 nan 0.000 0.527 349 D N 0.848 121.205 120.400 -0.071 0.000 2.360 349 D HA 0.044 4.684 4.640 -0.001 0.000 0.210 349 D C 1.879 178.108 176.300 -0.120 0.000 1.047 349 D CA 0.040 54.017 54.000 -0.038 0.000 0.854 349 D CB 0.567 41.415 40.800 0.080 0.000 0.936 349 D HN 0.012 nan 8.370 nan 0.000 0.514 350 V N 2.078 121.890 119.914 -0.170 0.000 2.252 350 V HA -0.225 3.895 4.120 -0.001 0.000 0.249 350 V C -0.532 175.439 176.094 -0.205 0.000 1.056 350 V CA 1.958 64.099 62.300 -0.266 0.000 1.022 350 V CB -1.525 30.206 31.823 -0.153 0.000 0.641 350 V HN 0.136 nan 8.190 nan 0.000 0.445 351 P HA -0.175 nan 4.420 nan 0.000 0.216 351 P C 1.872 179.106 177.300 -0.110 0.000 1.150 351 P CA 1.355 64.400 63.100 -0.092 0.000 0.843 351 P CB -0.057 31.596 31.700 -0.078 0.000 0.787 352 L N -1.320 119.833 121.223 -0.117 0.000 2.072 352 L HA -0.066 4.273 4.340 -0.001 0.000 0.205 352 L C 2.134 178.983 176.870 -0.036 0.000 1.079 352 L CA 1.643 56.421 54.840 -0.104 0.000 0.752 352 L CB -1.217 40.787 42.059 -0.093 0.000 0.906 352 L HN -0.139 nan 8.230 nan 0.000 0.436 353 L N -0.450 120.708 121.223 -0.108 0.000 2.046 353 L HA -0.153 4.186 4.340 -0.001 0.000 0.208 353 L C 2.668 179.570 176.870 0.053 0.000 1.077 353 L CA 1.183 55.955 54.840 -0.112 0.000 0.747 353 L CB -0.980 40.695 42.059 -0.640 0.000 0.896 353 L HN 0.364 nan 8.230 nan 0.000 0.432 354 A N -0.158 122.671 122.820 0.015 0.000 1.930 354 A HA -0.262 4.058 4.320 -0.001 0.000 0.217 354 A C 1.955 179.572 177.584 0.055 0.000 1.175 354 A CA 1.970 54.129 52.037 0.203 0.000 0.627 354 A CB -0.560 18.537 19.000 0.162 0.000 0.815 354 A HN 0.461 nan 8.150 nan 0.000 0.443 355 D N -1.411 118.957 120.400 -0.053 0.000 2.117 355 D HA -0.168 4.472 4.640 -0.001 0.000 0.198 355 D C 1.754 177.971 176.300 -0.138 0.000 0.982 355 D CA 1.249 55.161 54.000 -0.147 0.000 0.828 355 D CB -0.179 40.448 40.800 -0.289 0.000 0.967 355 D HN 0.543 nan 8.370 nan 0.000 0.464 356 H N -0.527 118.587 119.070 0.073 0.000 2.502 356 H HA 0.213 4.768 4.556 -0.001 0.000 0.283 356 H C 1.956 177.350 175.328 0.109 0.000 1.015 356 H CA 1.004 57.125 56.048 0.122 0.000 1.298 356 H CB -0.053 29.860 29.762 0.251 0.000 1.411 356 H HN 0.254 nan 8.280 nan 0.000 0.556 357 A N 1.159 124.098 122.820 0.198 0.000 1.873 357 A HA -0.070 4.249 4.320 -0.001 0.000 0.215 357 A C 2.505 180.084 177.584 -0.008 0.000 1.186 357 A CA 0.729 52.828 52.037 0.103 0.000 0.616 357 A CB -0.847 18.210 19.000 0.096 0.000 0.823 357 A HN 0.275 nan 8.150 nan 0.000 0.442 358 L N -0.771 120.429 121.223 -0.038 0.000 2.353 358 L HA -0.163 4.177 4.340 -0.001 0.000 0.220 358 L C 2.242 179.132 176.870 0.033 0.000 1.133 358 L CA 1.234 56.051 54.840 -0.038 0.000 0.798 358 L CB -0.253 41.791 42.059 -0.024 0.000 0.922 358 L HN 0.375 nan 8.230 nan 0.000 0.445 359 K N -0.570 119.866 120.400 0.060 0.000 2.314 359 K HA -0.020 4.300 4.320 -0.001 0.000 0.198 359 K C 0.455 177.110 176.600 0.091 0.000 1.045 359 K CA -0.034 56.302 56.287 0.083 0.000 0.988 359 K CB -0.014 32.556 32.500 0.116 0.000 0.783 359 K HN 0.185 nan 8.250 nan 0.000 0.484 360 D N 0.109 120.568 120.400 0.099 0.000 2.443 360 D HA -0.002 4.638 4.640 -0.001 0.000 0.239 360 D C 0.921 177.277 176.300 0.093 0.000 1.136 360 D CA 0.059 54.123 54.000 0.108 0.000 0.879 360 D CB 1.068 41.948 40.800 0.134 0.000 1.195 360 D HN 0.151 nan 8.370 nan 0.000 0.443 361 A N 2.667 125.533 122.820 0.077 0.000 2.070 361 A HA -0.155 4.164 4.320 -0.001 0.000 0.220 361 A C 2.154 179.777 177.584 0.065 0.000 1.159 361 A CA 0.831 52.901 52.037 0.054 0.000 0.656 361 A CB -0.558 18.449 19.000 0.010 0.000 0.800 361 A HN 0.789 nan 8.150 nan 0.000 0.453 362 C N -1.148 118.202 119.300 0.083 0.000 2.448 362 C HA 0.202 4.662 4.460 -0.001 0.000 0.280 362 C C 3.106 178.184 174.990 0.148 0.000 1.398 362 C CA 0.323 59.395 59.018 0.090 0.000 1.774 362 C CB -1.268 26.518 27.740 0.075 0.000 1.888 362 C HN 0.717 nan 8.230 nan 0.000 0.519 363 A N 0.432 123.359 122.820 0.178 0.000 2.015 363 A HA -0.104 4.215 4.320 -0.001 0.000 0.219 363 A C 1.987 179.732 177.584 0.268 0.000 1.163 363 A CA 1.175 53.402 52.037 0.317 0.000 0.646 363 A CB -0.487 18.646 19.000 0.222 0.000 0.806 363 A HN 0.510 nan 8.150 nan 0.000 0.448 364 L N 0.512 121.831 121.223 0.159 0.000 2.127 364 L HA -0.124 4.216 4.340 -0.001 0.000 0.211 364 L C 2.285 179.205 176.870 0.084 0.000 1.089 364 L CA 2.585 57.493 54.840 0.114 0.000 0.757 364 L CB -0.465 41.645 42.059 0.085 0.000 0.899 364 L HN 0.503 nan 8.230 nan 0.000 0.434 365 T N -3.683 110.919 114.554 0.080 0.000 3.086 365 T HA 0.137 4.486 4.350 -0.001 0.000 0.250 365 T C 0.765 175.476 174.700 0.019 0.000 1.074 365 T CA -0.308 61.822 62.100 0.051 0.000 0.988 365 T CB -0.868 68.038 68.868 0.064 0.000 0.988 365 T HN 0.243 nan 8.240 nan 0.000 0.530 366 N N 3.395 122.092 118.700 -0.006 0.000 2.458 366 N HA 0.132 4.871 4.740 -0.001 0.000 0.258 366 N C -1.036 174.386 175.510 -0.147 0.000 1.219 366 N CA -1.634 51.334 53.050 -0.137 0.000 0.902 366 N CB 1.075 39.272 38.487 -0.484 0.000 1.076 366 N HN -0.004 nan 8.380 nan 0.000 0.455 367 P HA -0.173 nan 4.420 nan 0.000 0.220 367 P C -0.245 176.973 177.300 -0.136 0.000 1.148 367 P CA 1.188 64.229 63.100 -0.100 0.000 0.803 367 P CB 0.301 31.959 31.700 -0.071 0.000 0.782 368 R N 0.519 120.890 120.500 -0.214 0.000 2.343 368 R HA 0.221 4.560 4.340 -0.001 0.000 0.320 368 R C -0.372 175.821 176.300 -0.179 0.000 0.956 368 R CA -0.510 55.457 56.100 -0.221 0.000 0.836 368 R CB 0.756 30.824 30.300 -0.387 0.000 1.151 368 R HN -0.093 nan 8.270 nan 0.000 0.450 369 Q N 2.193 121.972 119.800 -0.035 0.000 2.278 369 Q HA 0.380 4.719 4.340 -0.001 0.000 0.257 369 Q C -0.270 175.862 176.000 0.220 0.000 0.928 369 Q CA -0.361 55.508 55.803 0.111 0.000 0.932 369 Q CB 2.091 30.881 28.738 0.087 0.000 1.221 369 Q HN 0.866 nan 8.270 nan 0.000 0.434 370 G N 1.731 110.774 108.800 0.405 0.000 2.600 370 G HA2 0.569 4.529 3.960 -0.001 0.000 0.303 370 G HA3 0.569 4.529 3.960 -0.001 0.000 0.303 370 G C -0.803 174.229 174.900 0.220 0.000 1.253 370 G CA -0.604 44.707 45.100 0.351 0.000 0.974 370 G HN 0.587 nan 8.290 nan 0.000 0.483 371 D N -1.065 119.427 120.400 0.153 0.000 2.529 371 D HA 0.195 4.834 4.640 -0.001 0.000 0.273 371 D C 1.227 177.565 176.300 0.064 0.000 1.197 371 D CA -0.629 53.426 54.000 0.092 0.000 1.070 371 D CB 1.034 41.878 40.800 0.073 0.000 1.134 371 D HN 0.279 nan 8.370 nan 0.000 0.590 372 Q N 0.299 120.121 119.800 0.037 0.000 2.062 372 Q HA -0.244 4.095 4.340 -0.001 0.000 0.209 372 Q C 1.847 177.864 176.000 0.029 0.000 0.996 372 Q CA 2.329 58.143 55.803 0.019 0.000 0.859 372 Q CB -0.188 28.552 28.738 0.003 0.000 0.920 372 Q HN 0.510 nan 8.270 nan 0.000 0.415 373 K N -0.057 120.364 120.400 0.034 0.000 2.032 373 K HA -0.191 4.128 4.320 -0.001 0.000 0.209 373 K C 2.181 178.812 176.600 0.051 0.000 1.048 373 K CA 1.682 57.991 56.287 0.037 0.000 0.927 373 K CB -0.195 32.327 32.500 0.037 0.000 0.712 373 K HN 0.400 nan 8.250 nan 0.000 0.441 374 E N 0.445 120.690 120.200 0.075 0.000 2.110 374 E HA -0.144 4.205 4.350 -0.001 0.000 0.193 374 E C 2.048 178.648 176.600 0.001 0.000 0.988 374 E CA 1.116 57.575 56.400 0.098 0.000 0.804 374 E CB 0.057 29.886 29.700 0.214 0.000 0.745 374 E HN 0.082 nan 8.360 nan 0.000 0.458 375 V N 1.272 121.176 119.914 -0.018 0.000 2.453 375 V HA -0.187 3.933 4.120 -0.001 0.000 0.247 375 V C 2.029 178.161 176.094 0.064 0.000 1.048 375 V CA 1.483 63.724 62.300 -0.098 0.000 1.049 375 V CB -0.373 31.386 31.823 -0.108 0.000 0.672 375 V HN 0.191 nan 8.190 nan 0.000 0.457 376 E N 0.172 120.436 120.200 0.108 0.000 2.051 376 E HA -0.229 4.121 4.350 -0.001 0.000 0.192 376 E C 2.264 178.940 176.600 0.126 0.000 0.991 376 E CA 1.439 57.929 56.400 0.150 0.000 0.799 376 E CB -0.082 29.652 29.700 0.056 0.000 0.748 376 E HN 0.670 nan 8.360 nan 0.000 0.449 377 E N 0.626 120.863 120.200 0.062 0.000 2.150 377 E HA -0.132 4.218 4.350 -0.001 0.000 0.193 377 E C 2.183 178.804 176.600 0.034 0.000 0.985 377 E CA 0.307 56.734 56.400 0.045 0.000 0.814 377 E CB 0.040 29.765 29.700 0.043 0.000 0.752 377 E HN 0.227 nan 8.360 nan 0.000 0.466 378 L N 0.038 121.244 121.223 -0.028 0.000 2.056 378 L HA -0.176 4.164 4.340 -0.001 0.000 0.207 378 L C 2.075 178.895 176.870 -0.084 0.000 1.078 378 L CA 1.021 55.782 54.840 -0.131 0.000 0.749 378 L CB -0.125 41.708 42.059 -0.377 0.000 0.901 378 L HN 0.112 nan 8.230 nan 0.000 0.433 379 F N 0.346 120.272 119.950 -0.039 0.000 2.026 379 F HA -0.289 4.237 4.527 -0.001 0.000 0.296 379 F C 2.385 178.297 175.800 0.185 0.000 1.133 379 F CA 1.773 59.805 58.000 0.052 0.000 1.188 379 F CB -0.722 38.333 39.000 0.092 0.000 0.968 379 F HN -0.050 nan 8.300 nan 0.000 0.476 380 L N -0.247 121.171 121.223 0.326 0.000 2.137 380 L HA -0.290 4.049 4.340 -0.001 0.000 0.213 380 L C 2.439 179.410 176.870 0.167 0.000 1.085 380 L CA 1.671 56.592 54.840 0.135 0.000 0.760 380 L CB -1.010 41.025 42.059 -0.041 0.000 0.893 380 L HN 0.270 nan 8.230 nan 0.000 0.434 381 S N -0.595 115.151 115.700 0.077 0.000 2.461 381 S HA 0.012 4.481 4.470 -0.001 0.000 0.228 381 S C 1.974 176.426 174.600 -0.247 0.000 1.005 381 S CA 0.492 58.679 58.200 -0.020 0.000 0.942 381 S CB -0.162 63.033 63.200 -0.008 0.000 0.776 381 S HN 0.332 nan 8.310 nan 0.000 0.514 382 A N 0.280 122.933 122.820 -0.277 0.000 2.206 382 A HA 0.389 4.709 4.320 -0.001 0.000 0.211 382 A C 0.502 177.886 177.584 -0.334 0.000 1.158 382 A CA 0.028 51.673 52.037 -0.653 0.000 0.761 382 A CB -0.549 18.235 19.000 -0.359 0.000 0.801 382 A HN 0.453 nan 8.150 nan 0.000 0.473 383 F N 0.000 119.842 119.950 -0.179 0.000 2.286 383 F HA 0.000 4.527 4.527 -0.001 0.000 0.279 383 F CA 0.000 57.949 58.000 -0.085 0.000 1.383 383 F CB 0.000 38.968 39.000 -0.054 0.000 1.145 383 F HN 0.000 nan 8.300 nan 0.000 0.574