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_B 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 0.000 177.589 177.584 0.009 0.000 1.274 2 A CA 0.000 52.042 52.037 0.008 0.000 0.836 2 A CB 0.000 19.007 19.000 0.012 0.000 0.831 3 S N 1.485 117.190 115.700 0.008 0.000 2.580 3 S HA 0.703 5.173 4.470 -0.000 0.000 0.266 3 S C 0.586 175.192 174.600 0.010 0.000 1.354 3 S CA 0.451 58.654 58.200 0.005 0.000 1.008 3 S CB 0.744 63.946 63.200 0.003 0.000 0.898 3 S HN 2.309 nan 8.310 nan 0.000 0.555 4 S N -0.136 115.567 115.700 0.005 0.000 2.671 4 S HA 0.811 5.280 4.470 -0.000 0.000 0.277 4 S C -1.080 173.505 174.600 -0.023 0.000 1.165 4 S CA -0.914 57.292 58.200 0.010 0.000 0.822 4 S CB 1.431 64.649 63.200 0.030 0.000 1.150 4 S HN 0.837 nan 8.310 nan 0.000 0.479 5 T N 1.529 116.052 114.554 -0.051 0.000 2.916 5 T HA 0.590 4.939 4.350 -0.000 0.000 0.298 5 T C -1.843 172.721 174.700 -0.228 0.000 1.031 5 T CA -0.305 61.666 62.100 -0.215 0.000 0.993 5 T CB 1.083 69.715 68.868 -0.392 0.000 1.045 5 T HN 0.565 nan 8.240 nan 0.000 0.454 6 F N 3.488 123.201 119.950 -0.396 0.000 2.427 6 F HA 0.625 5.152 4.527 0.000 0.000 0.348 6 F C -1.470 174.123 175.800 -0.344 0.000 1.125 6 F CA -0.977 56.866 58.000 -0.263 0.000 0.989 6 F CB 0.692 39.611 39.000 -0.136 0.000 1.165 6 F HN 0.519 nan 8.300 nan 0.000 0.442 7 Y N 7.022 127.028 120.300 -0.489 0.000 2.387 7 Y HA 0.737 5.287 4.550 0.000 0.000 0.336 7 Y C -0.127 175.489 175.900 -0.473 0.000 1.067 7 Y CA -0.977 56.902 58.100 -0.368 0.000 1.114 7 Y CB 1.716 39.955 38.460 -0.368 0.000 1.208 7 Y HN 0.586 nan 8.280 nan 0.000 0.458 8 I N 3.326 123.863 120.570 -0.056 0.000 2.793 8 I HA 0.358 4.528 4.170 -0.000 0.000 0.295 8 I C -3.017 173.152 176.117 0.087 0.000 1.610 8 I CA -2.130 59.144 61.300 -0.043 0.000 0.986 8 I CB 2.263 40.294 38.000 0.051 0.000 1.402 8 I HN 0.344 nan 8.210 nan 0.000 0.500 9 P HA 0.183 nan 4.420 nan 0.000 0.269 9 P C 0.312 177.800 177.300 0.313 0.000 1.215 9 P CA -0.057 63.162 63.100 0.199 0.000 0.780 9 P CB 0.200 32.012 31.700 0.187 0.000 0.898 10 F N 0.449 120.438 119.950 0.066 0.000 2.502 10 F HA 0.199 4.725 4.527 -0.000 0.000 0.298 10 F C -0.071 175.766 175.800 0.062 0.000 1.111 10 F CA -0.106 57.934 58.000 0.066 0.000 1.445 10 F CB 0.165 39.196 39.000 0.053 0.000 1.081 10 F HN -0.134 nan 8.300 nan 0.000 0.558 11 V N 2.691 122.585 119.914 -0.032 0.000 2.525 11 V HA 0.302 4.422 4.120 -0.000 0.000 0.299 11 V C -1.171 174.905 176.094 -0.031 0.000 1.034 11 V CA -0.882 61.273 62.300 -0.241 0.000 0.863 11 V CB 1.546 33.085 31.823 -0.475 0.000 0.999 11 V HN 0.213 nan 8.190 nan 0.000 0.423 12 N N 3.757 122.425 118.700 -0.054 0.000 2.540 12 N HA 0.346 5.086 4.740 -0.000 0.000 0.275 12 N C -1.066 174.351 175.510 -0.155 0.000 1.053 12 N CA -0.617 52.390 53.050 -0.072 0.000 0.876 12 N CB 2.399 40.837 38.487 -0.081 0.000 1.284 12 N HN 0.589 nan 8.380 nan 0.000 0.518 13 E N 2.562 122.686 120.200 -0.127 0.000 2.227 13 E HA 0.436 4.786 4.350 -0.000 0.000 0.282 13 E C -0.058 176.432 176.600 -0.185 0.000 1.015 13 E CA 0.007 56.332 56.400 -0.125 0.000 0.823 13 E CB 1.896 31.553 29.700 -0.072 0.000 1.081 13 E HN 0.484 nan 8.360 nan 0.000 0.396 14 M N 0.466 119.946 119.600 -0.201 0.000 2.550 14 M HA 0.577 5.057 4.480 -0.000 0.000 0.292 14 M C 0.041 176.217 176.300 -0.206 0.000 1.221 14 M CA -0.575 54.544 55.300 -0.302 0.000 0.873 14 M CB 2.734 35.004 32.600 -0.551 0.000 1.727 14 M HN 0.664 nan 8.290 nan 0.000 0.459 15 G N 1.267 109.928 108.800 -0.232 0.000 2.707 15 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.686 15 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.686 15 G C -0.867 174.005 174.900 -0.047 0.000 1.315 15 G CA -0.745 44.297 45.100 -0.096 0.000 0.832 15 G HN 0.953 nan 8.290 nan 0.000 0.573 16 E N 0.527 120.721 120.200 -0.010 0.000 2.493 16 E HA 0.373 4.723 4.350 -0.000 0.000 0.255 16 E C 1.536 178.136 176.600 -0.001 0.000 0.999 16 E CA 1.435 57.835 56.400 -0.000 0.000 0.934 16 E CB -0.414 29.294 29.700 0.013 0.000 0.940 16 E HN 2.373 nan 8.360 nan 0.000 0.473 17 G N 3.006 111.805 108.800 -0.002 0.000 2.194 17 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.236 17 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.236 17 G C 0.966 175.862 174.900 -0.007 0.000 0.987 17 G CA 0.606 45.706 45.100 -0.000 0.000 0.635 17 G HN 0.758 nan 8.290 nan 0.000 0.520 18 S N -0.143 115.545 115.700 -0.020 0.000 2.419 18 S HA 0.042 4.512 4.470 -0.000 0.000 0.233 18 S C 2.255 176.847 174.600 -0.014 0.000 1.016 18 S CA 1.692 59.874 58.200 -0.030 0.000 0.974 18 S CB -0.125 63.038 63.200 -0.062 0.000 0.786 18 S HN 1.150 nan 8.310 nan 0.000 0.492 19 L N 1.972 123.194 121.223 -0.003 0.000 2.027 19 L HA 0.013 4.352 4.340 -0.000 0.000 0.206 19 L C 2.230 179.112 176.870 0.020 0.000 1.074 19 L CA 1.985 56.833 54.840 0.013 0.000 0.745 19 L CB -0.887 41.184 42.059 0.020 0.000 0.898 19 L HN 0.133 nan 8.230 nan 0.000 0.433 20 E N -0.104 120.106 120.200 0.016 0.000 2.110 20 E HA -0.250 4.100 4.350 -0.000 0.000 0.193 20 E C 2.154 178.764 176.600 0.017 0.000 0.988 20 E CA 1.586 57.997 56.400 0.019 0.000 0.804 20 E CB -0.299 29.410 29.700 0.015 0.000 0.745 20 E HN 0.507 nan 8.360 nan 0.000 0.458 21 K N 0.537 120.942 120.400 0.008 0.000 2.026 21 K HA -0.109 4.210 4.320 -0.000 0.000 0.208 21 K C 2.139 178.744 176.600 0.009 0.000 1.048 21 K CA 1.313 57.602 56.287 0.003 0.000 0.929 21 K CB -0.198 32.297 32.500 -0.008 0.000 0.713 21 K HN 0.141 nan 8.250 nan 0.000 0.439 22 A N 1.496 124.323 122.820 0.011 0.000 1.908 22 A HA -0.155 4.165 4.320 -0.000 0.000 0.218 22 A C 2.050 179.663 177.584 0.048 0.000 1.181 22 A CA 1.479 53.531 52.037 0.024 0.000 0.627 22 A CB -0.510 18.506 19.000 0.027 0.000 0.818 22 A HN 0.342 nan 8.150 nan 0.000 0.445 23 I N -0.403 120.199 120.570 0.053 0.000 2.353 23 I HA -0.149 4.021 4.170 -0.000 0.000 0.248 23 I C 2.191 178.343 176.117 0.059 0.000 1.119 23 I CA 1.356 62.699 61.300 0.072 0.000 1.417 23 I CB -1.163 36.879 38.000 0.069 0.000 1.078 23 I HN 0.362 nan 8.210 nan 0.000 0.421 24 K N 0.680 121.103 120.400 0.039 0.000 2.097 24 K HA -0.179 4.141 4.320 -0.000 0.000 0.206 24 K C 1.381 177.997 176.600 0.026 0.000 1.049 24 K CA 1.255 57.560 56.287 0.030 0.000 0.933 24 K CB -0.092 32.419 32.500 0.019 0.000 0.717 24 K HN 0.250 nan 8.250 nan 0.000 0.442 25 D N 0.871 121.286 120.400 0.025 0.000 2.378 25 D HA -0.083 4.557 4.640 -0.000 0.000 0.222 25 D C 1.404 177.722 176.300 0.030 0.000 0.980 25 D CA 0.701 54.712 54.000 0.019 0.000 0.907 25 D CB 0.058 40.865 40.800 0.012 0.000 0.899 25 D HN 0.192 nan 8.370 nan 0.000 0.527 26 L N -0.070 121.180 121.223 0.045 0.000 2.554 26 L HA 0.004 4.344 4.340 -0.000 0.000 0.226 26 L C 0.765 177.648 176.870 0.022 0.000 1.137 26 L CA -0.208 54.661 54.840 0.049 0.000 0.863 26 L CB -0.321 41.781 42.059 0.072 0.000 0.985 26 L HN -0.136 nan 8.230 nan 0.000 0.451 27 N N 0.637 119.348 118.700 0.017 0.000 2.468 27 N HA 0.185 4.925 4.740 -0.000 0.000 0.265 27 N C 1.076 176.575 175.510 -0.019 0.000 1.199 27 N CA 1.167 54.220 53.050 0.004 0.000 0.928 27 N CB 0.662 39.154 38.487 0.008 0.000 1.059 27 N HN 0.245 nan 8.380 nan 0.000 0.467 28 G N 1.539 110.318 108.800 -0.035 0.000 2.162 28 G HA2 -0.329 3.630 3.960 -0.000 0.000 0.260 28 G HA3 -0.329 3.630 3.960 -0.000 0.000 0.260 28 G C 0.996 175.836 174.900 -0.100 0.000 0.976 28 G CA 0.656 45.722 45.100 -0.056 0.000 0.655 28 G HN 0.642 nan 8.290 nan 0.000 0.533 29 S N -0.629 114.996 115.700 -0.124 0.000 2.414 29 S HA 0.337 4.807 4.470 -0.000 0.000 0.227 29 S C 2.360 176.685 174.600 -0.459 0.000 1.022 29 S CA 2.228 60.283 58.200 -0.240 0.000 0.958 29 S CB -0.293 62.817 63.200 -0.150 0.000 0.797 29 S HN 2.352 nan 8.310 nan 0.000 0.493 30 G N -0.217 108.379 108.800 -0.339 0.000 2.232 30 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.226 30 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.226 30 G C -0.042 174.670 174.900 -0.314 0.000 0.996 30 G CA -0.049 44.847 45.100 -0.339 0.000 0.626 30 G HN 0.416 nan 8.290 nan 0.000 0.509 31 F N 1.703 121.549 119.950 -0.174 0.000 2.506 31 F HA 0.535 5.062 4.527 0.000 0.000 0.371 31 F C 1.493 177.281 175.800 -0.020 0.000 1.078 31 F CA -0.212 57.664 58.000 -0.206 0.000 1.195 31 F CB 1.214 39.725 39.000 -0.814 0.000 1.099 31 F HN -0.139 nan 8.300 nan 0.000 0.548 32 K N 1.567 122.132 120.400 0.274 0.000 2.425 32 K HA 0.097 4.417 4.320 -0.000 0.000 0.201 32 K C -0.155 176.589 176.600 0.239 0.000 1.128 32 K CA 0.096 56.508 56.287 0.209 0.000 1.000 32 K CB 0.360 32.932 32.500 0.120 0.000 0.961 32 K HN 0.468 nan 8.250 nan 0.000 0.555 33 N N 0.788 119.676 118.700 0.313 0.000 2.549 33 N HA 0.296 5.036 4.740 -0.000 0.000 0.281 33 N C -1.827 173.770 175.510 0.146 0.000 1.084 33 N CA -0.165 53.005 53.050 0.200 0.000 0.862 33 N CB 1.436 40.000 38.487 0.129 0.000 1.333 33 N HN 0.027 nan 8.380 nan 0.000 0.523 34 A N 2.408 125.204 122.820 -0.040 0.000 2.312 34 A HA 0.645 4.965 4.320 -0.000 0.000 0.326 34 A C -0.977 176.412 177.584 -0.325 0.000 1.172 34 A CA -0.600 51.126 52.037 -0.518 0.000 0.821 34 A CB 0.674 19.162 19.000 -0.854 0.000 1.166 34 A HN 0.650 nan 8.150 nan 0.000 0.493 35 L N 3.644 124.650 121.223 -0.361 0.000 2.262 35 L HA 0.541 4.881 4.340 -0.000 0.000 0.288 35 L C -0.785 175.976 176.870 -0.183 0.000 1.035 35 L CA -0.077 54.651 54.840 -0.187 0.000 0.820 35 L CB 0.293 42.274 42.059 -0.129 0.000 1.204 35 L HN 0.566 nan 8.230 nan 0.000 0.424 36 I N 5.870 126.374 120.570 -0.110 0.000 2.325 36 I HA 0.272 4.442 4.170 -0.000 0.000 0.291 36 I C -0.503 175.614 176.117 -0.001 0.000 1.019 36 I CA -0.612 60.644 61.300 -0.073 0.000 1.302 36 I CB 1.384 39.350 38.000 -0.055 0.000 1.401 36 I HN 0.270 nan 8.210 nan 0.000 0.485 37 V N 6.187 126.110 119.914 0.015 0.000 2.347 37 V HA 0.435 4.555 4.120 -0.000 0.000 0.280 37 V C 0.066 176.165 176.094 0.008 0.000 1.021 37 V CA 0.087 62.430 62.300 0.071 0.000 0.847 37 V CB 1.214 33.098 31.823 0.102 0.000 0.990 37 V HN 0.873 nan 8.190 nan 0.000 0.444 38 S N 2.782 118.453 115.700 -0.049 0.000 3.121 38 S HA 0.699 5.169 4.470 -0.000 0.000 0.324 38 S C -1.789 172.735 174.600 -0.127 0.000 1.192 38 S CA -0.340 57.819 58.200 -0.068 0.000 0.937 38 S CB 1.800 64.976 63.200 -0.040 0.000 1.336 38 S HN 0.947 nan 8.310 nan 0.000 0.664 39 D N -0.268 120.081 120.400 -0.085 0.000 2.636 39 D HA 0.703 5.343 4.640 -0.000 0.000 0.275 39 D C 0.812 177.086 176.300 -0.044 0.000 1.130 39 D CA -0.074 53.872 54.000 -0.089 0.000 1.031 39 D CB 0.583 41.357 40.800 -0.044 0.000 1.451 39 D HN 0.544 nan 8.370 nan 0.000 0.505 40 A N -0.132 122.667 122.820 -0.034 0.000 1.873 40 A HA -0.149 4.171 4.320 -0.000 0.000 0.218 40 A C 1.912 179.508 177.584 0.020 0.000 1.193 40 A CA 1.859 53.884 52.037 -0.019 0.000 0.629 40 A CB -1.196 17.797 19.000 -0.010 0.000 0.826 40 A HN 0.540 nan 8.150 nan 0.000 0.447 41 F N 0.181 120.101 119.950 -0.050 0.000 2.026 41 F HA -0.237 4.289 4.527 -0.001 0.000 0.296 41 F C 2.374 178.154 175.800 -0.034 0.000 1.133 41 F CA 2.292 60.271 58.000 -0.035 0.000 1.188 41 F CB -0.329 38.654 39.000 -0.028 0.000 0.968 41 F HN 0.115 nan 8.300 nan 0.000 0.476 42 M N 0.257 120.077 119.600 0.366 0.000 2.143 42 M HA -0.279 4.201 4.480 -0.000 0.000 0.258 42 M C 1.973 178.290 176.300 0.029 0.000 1.071 42 M CA 1.914 57.347 55.300 0.221 0.000 1.088 42 M CB -1.864 30.817 32.600 0.135 0.000 1.360 42 M HN 0.357 nan 8.290 nan 0.000 0.404 43 N N 0.351 119.039 118.700 -0.019 0.000 2.135 43 N HA -0.111 4.628 4.740 -0.000 0.000 0.186 43 N C 1.535 176.989 175.510 -0.094 0.000 1.027 43 N CA 1.172 54.190 53.050 -0.054 0.000 0.849 43 N CB 0.165 38.617 38.487 -0.060 0.000 1.002 43 N HN 0.083 nan 8.380 nan 0.000 0.425 44 K N 0.386 120.699 120.400 -0.144 0.000 2.025 44 K HA -0.011 4.309 4.320 -0.000 0.000 0.207 44 K C 2.034 178.496 176.600 -0.230 0.000 1.049 44 K CA 1.321 57.502 56.287 -0.177 0.000 0.933 44 K CB -1.033 31.347 32.500 -0.200 0.000 0.714 44 K HN 0.393 nan 8.250 nan 0.000 0.438 45 S N -0.203 115.270 115.700 -0.378 0.000 2.547 45 S HA 0.009 4.478 4.470 -0.000 0.000 0.235 45 S C 1.465 175.971 174.600 -0.157 0.000 0.980 45 S CA 1.012 58.992 58.200 -0.367 0.000 0.941 45 S CB -0.390 62.425 63.200 -0.641 0.000 0.763 45 S HN 0.477 nan 8.310 nan 0.000 0.532 46 G N -0.091 108.643 108.800 -0.109 0.000 2.176 46 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.253 46 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.253 46 G C 0.674 175.565 174.900 -0.015 0.000 0.979 46 G CA 0.179 45.248 45.100 -0.051 0.000 0.641 46 G HN 0.603 nan 8.290 nan 0.000 0.530 47 V N 0.294 120.212 119.914 0.006 0.000 2.358 47 V HA -0.174 3.946 4.120 -0.000 0.000 0.246 47 V C 2.855 178.963 176.094 0.024 0.000 1.047 47 V CA 2.101 64.423 62.300 0.037 0.000 1.035 47 V CB -0.535 31.338 31.823 0.083 0.000 0.658 47 V HN 0.350 nan 8.190 nan 0.000 0.452 48 V N -0.199 119.722 119.914 0.012 0.000 2.332 48 V HA -0.258 3.862 4.120 -0.000 0.000 0.248 48 V C 2.632 178.726 176.094 0.001 0.000 1.055 48 V CA 1.971 64.273 62.300 0.003 0.000 1.038 48 V CB -0.666 31.151 31.823 -0.011 0.000 0.651 48 V HN 0.449 nan 8.190 nan 0.000 0.450 49 K N -0.103 120.294 120.400 -0.004 0.000 2.057 49 K HA -0.225 4.095 4.320 -0.000 0.000 0.207 49 K C 2.239 178.843 176.600 0.006 0.000 1.049 49 K CA 1.825 58.110 56.287 -0.003 0.000 0.931 49 K CB -0.353 32.142 32.500 -0.009 0.000 0.714 49 K HN 0.599 nan 8.250 nan 0.000 0.440 50 Q N 0.256 120.061 119.800 0.009 0.000 2.014 50 Q HA -0.172 4.168 4.340 -0.000 0.000 0.207 50 Q C 2.050 178.063 176.000 0.021 0.000 0.993 50 Q CA 2.347 58.160 55.803 0.016 0.000 0.850 50 Q CB -0.048 28.703 28.738 0.021 0.000 0.916 50 Q HN 0.097 nan 8.270 nan 0.000 0.417 51 V N 0.962 120.890 119.914 0.023 0.000 2.332 51 V HA -0.316 3.804 4.120 -0.000 0.000 0.248 51 V C 2.383 178.493 176.094 0.026 0.000 1.055 51 V CA 1.869 64.185 62.300 0.028 0.000 1.038 51 V CB -1.228 30.610 31.823 0.025 0.000 0.651 51 V HN 0.560 nan 8.190 nan 0.000 0.450 52 A N -0.019 122.811 122.820 0.016 0.000 1.883 52 A HA -0.287 4.032 4.320 -0.000 0.000 0.217 52 A C 2.004 179.604 177.584 0.025 0.000 1.186 52 A CA 2.213 54.260 52.037 0.016 0.000 0.624 52 A CB -0.688 18.316 19.000 0.007 0.000 0.822 52 A HN 0.556 nan 8.150 nan 0.000 0.444 53 D N -0.003 120.410 120.400 0.022 0.000 2.097 53 D HA -0.114 4.526 4.640 -0.000 0.000 0.195 53 D C 1.941 178.260 176.300 0.031 0.000 0.989 53 D CA 1.059 55.074 54.000 0.024 0.000 0.827 53 D CB -0.422 40.389 40.800 0.018 0.000 0.966 53 D HN 0.450 nan 8.370 nan 0.000 0.456 54 L N 0.081 121.325 121.223 0.034 0.000 2.083 54 L HA -0.180 4.160 4.340 -0.000 0.000 0.209 54 L C 2.287 179.190 176.870 0.055 0.000 1.083 54 L CA 0.344 55.209 54.840 0.041 0.000 0.752 54 L CB -0.195 41.889 42.059 0.042 0.000 0.899 54 L HN 0.071 nan 8.230 nan 0.000 0.433 55 L N -0.129 121.132 121.223 0.064 0.000 2.056 55 L HA -0.195 4.145 4.340 -0.000 0.000 0.207 55 L C 2.469 179.386 176.870 0.078 0.000 1.078 55 L CA 1.725 56.619 54.840 0.090 0.000 0.749 55 L CB -0.708 41.408 42.059 0.095 0.000 0.901 55 L HN 0.144 nan 8.230 nan 0.000 0.433 56 K N -0.825 119.609 120.400 0.057 0.000 2.032 56 K HA -0.143 4.177 4.320 -0.000 0.000 0.209 56 K C 2.039 178.665 176.600 0.043 0.000 1.048 56 K CA 1.440 57.755 56.287 0.048 0.000 0.927 56 K CB -0.431 32.090 32.500 0.035 0.000 0.712 56 K HN 0.314 nan 8.250 nan 0.000 0.441 57 A N 1.170 124.013 122.820 0.039 0.000 2.084 57 A HA -0.186 4.134 4.320 -0.000 0.000 0.221 57 A C 1.584 179.190 177.584 0.037 0.000 1.161 57 A CA 1.434 53.491 52.037 0.033 0.000 0.653 57 A CB -0.161 18.857 19.000 0.030 0.000 0.802 57 A HN 0.237 nan 8.150 nan 0.000 0.457 58 Q N -1.547 118.282 119.800 0.048 0.000 2.220 58 Q HA 0.249 4.589 4.340 -0.000 0.000 0.205 58 Q C 0.953 176.986 176.000 0.054 0.000 0.865 58 Q CA 0.560 56.393 55.803 0.050 0.000 0.960 58 Q CB 0.089 28.864 28.738 0.063 0.000 1.097 58 Q HN 0.938 nan 8.270 nan 0.000 0.493 59 G N 1.703 110.534 108.800 0.053 0.000 2.198 59 G HA2 -0.265 3.694 3.960 -0.000 0.000 0.260 59 G HA3 -0.265 3.694 3.960 -0.000 0.000 0.260 59 G C 0.044 174.990 174.900 0.076 0.000 1.025 59 G CA 0.108 45.240 45.100 0.053 0.000 0.769 59 G HN 0.356 nan 8.290 nan 0.000 0.507 60 I N 0.573 121.202 120.570 0.099 0.000 2.378 60 I HA 0.267 4.437 4.170 -0.000 0.000 0.291 60 I C 0.603 176.792 176.117 0.120 0.000 0.992 60 I CA -0.787 60.600 61.300 0.145 0.000 1.154 60 I CB 1.486 39.619 38.000 0.221 0.000 1.315 60 I HN 0.243 nan 8.210 nan 0.000 0.448 61 N N 3.854 122.620 118.700 0.111 0.000 2.408 61 N HA 0.451 5.191 4.740 -0.000 0.000 0.260 61 N C -0.783 174.761 175.510 0.057 0.000 1.242 61 N CA -0.168 52.925 53.050 0.072 0.000 0.959 61 N CB 1.028 39.552 38.487 0.061 0.000 1.201 61 N HN 0.713 nan 8.380 nan 0.000 0.511 62 S N -0.339 115.375 115.700 0.022 0.000 2.537 62 S HA 0.711 5.181 4.470 -0.000 0.000 0.270 62 S C -1.409 173.183 174.600 -0.014 0.000 1.142 62 S CA -1.010 57.180 58.200 -0.017 0.000 0.870 62 S CB 1.516 64.700 63.200 -0.028 0.000 1.112 62 S HN 0.736 nan 8.310 nan 0.000 0.466 63 A N 1.657 124.461 122.820 -0.028 0.000 2.355 63 A HA 0.833 5.153 4.320 -0.000 0.000 0.317 63 A C -0.768 176.814 177.584 -0.004 0.000 1.094 63 A CA -0.836 51.197 52.037 -0.008 0.000 0.764 63 A CB 1.429 20.427 19.000 -0.004 0.000 1.230 63 A HN 1.082 nan 8.150 nan 0.000 0.448 64 V N 1.679 121.603 119.914 0.016 0.000 2.547 64 V HA 0.455 4.575 4.120 -0.000 0.000 0.299 64 V C -1.023 175.127 176.094 0.093 0.000 1.040 64 V CA -0.441 61.876 62.300 0.028 0.000 0.913 64 V CB 1.511 33.333 31.823 -0.002 0.000 0.992 64 V HN 0.801 nan 8.190 nan 0.000 0.449 65 Y N 4.323 124.603 120.300 -0.034 0.000 2.402 65 Y HA 0.488 5.037 4.550 -0.001 0.000 0.325 65 Y C 0.042 175.929 175.900 -0.022 0.000 1.009 65 Y CA -1.806 56.277 58.100 -0.027 0.000 1.278 65 Y CB 1.335 39.776 38.460 -0.031 0.000 1.105 65 Y HN 0.794 nan 8.280 nan 0.000 0.476 66 D N 1.794 121.879 120.400 -0.525 0.000 2.525 66 D HA 0.183 4.823 4.640 -0.000 0.000 0.229 66 D C 1.355 177.320 176.300 -0.558 0.000 1.202 66 D CA 0.145 53.876 54.000 -0.448 0.000 0.828 66 D CB 0.113 40.790 40.800 -0.204 0.000 1.008 66 D HN 0.713 nan 8.370 nan 0.000 0.493 67 G N -0.004 108.137 108.800 -1.100 0.000 2.920 67 G HA2 0.098 4.058 3.960 -0.000 0.000 0.208 67 G HA3 0.098 4.058 3.960 -0.000 0.000 0.208 67 G C 0.538 175.253 174.900 -0.308 0.000 1.159 67 G CA -0.173 44.580 45.100 -0.579 0.000 0.784 67 G HN 0.226 nan 8.290 nan 0.000 0.535 68 V N 1.848 121.552 119.914 -0.350 0.000 2.673 68 V HA 0.279 4.399 4.120 -0.000 0.000 0.303 68 V C 0.418 176.473 176.094 -0.066 0.000 1.046 68 V CA 0.641 62.882 62.300 -0.099 0.000 1.126 68 V CB 0.878 32.658 31.823 -0.071 0.000 0.934 68 V HN 0.235 nan 8.190 nan 0.000 0.487 69 M N 4.982 124.569 119.600 -0.021 0.000 2.658 69 M HA 0.469 4.949 4.480 -0.000 0.000 0.295 69 M C -2.762 173.536 176.300 -0.004 0.000 1.248 69 M CA -1.994 53.298 55.300 -0.013 0.000 0.843 69 M CB 2.195 34.794 32.600 -0.002 0.000 1.749 69 M HN 0.280 nan 8.290 nan 0.000 0.464 70 P HA -0.023 nan 4.420 nan 0.000 0.261 70 P C -1.164 176.146 177.300 0.017 0.000 1.173 70 P CA 0.922 64.028 63.100 0.010 0.000 0.760 70 P CB -0.089 31.625 31.700 0.022 0.000 0.783 71 N N 0.450 119.158 118.700 0.013 0.000 2.590 71 N HA -0.106 4.634 4.740 -0.000 0.000 0.273 71 N C -2.365 173.148 175.510 0.005 0.000 1.210 71 N CA -0.428 52.627 53.050 0.009 0.000 0.676 71 N CB -0.920 37.583 38.487 0.027 0.000 0.881 71 N HN 0.412 nan 8.380 nan 0.000 0.550 72 P HA -0.052 nan 4.420 nan 0.000 0.265 72 P C 0.151 177.458 177.300 0.011 0.000 1.187 72 P CA 0.489 63.598 63.100 0.014 0.000 0.766 72 P CB 0.762 32.473 31.700 0.017 0.000 0.820 73 T N -1.488 113.077 114.554 0.019 0.000 2.949 73 T HA 0.286 4.636 4.350 -0.000 0.000 0.287 73 T C 1.295 175.999 174.700 0.007 0.000 1.034 73 T CA -0.792 61.311 62.100 0.005 0.000 1.018 73 T CB 0.613 69.480 68.868 -0.003 0.000 1.135 73 T HN 0.036 nan 8.240 nan 0.000 0.532 74 V N 1.032 120.941 119.914 -0.009 0.000 2.427 74 V HA -0.139 3.980 4.120 -0.000 0.000 0.248 74 V C 2.931 179.017 176.094 -0.013 0.000 1.051 74 V CA 2.383 64.677 62.300 -0.010 0.000 1.048 74 V CB -1.369 30.443 31.823 -0.019 0.000 0.666 74 V HN 1.089 nan 8.190 nan 0.000 0.456 75 T N 0.567 115.114 114.554 -0.011 0.000 2.652 75 T HA -0.194 4.156 4.350 -0.000 0.000 0.267 75 T C 2.117 176.822 174.700 0.008 0.000 1.039 75 T CA 1.770 63.866 62.100 -0.007 0.000 1.153 75 T CB -0.470 68.398 68.868 -0.001 0.000 0.863 75 T HN 0.578 nan 8.240 nan 0.000 0.428 76 A N 0.968 123.818 122.820 0.050 0.000 1.883 76 A HA -0.098 4.221 4.320 -0.000 0.000 0.217 76 A C 2.603 180.188 177.584 0.002 0.000 1.186 76 A CA 1.649 53.765 52.037 0.131 0.000 0.624 76 A CB -1.163 17.943 19.000 0.177 0.000 0.822 76 A HN 0.353 nan 8.150 nan 0.000 0.444 77 V N 0.078 119.985 119.914 -0.013 0.000 2.287 77 V HA -0.289 3.831 4.120 -0.000 0.000 0.248 77 V C 2.591 178.609 176.094 -0.127 0.000 1.053 77 V CA 2.092 64.356 62.300 -0.060 0.000 1.027 77 V CB -0.773 31.038 31.823 -0.021 0.000 0.646 77 V HN 0.584 nan 8.190 nan 0.000 0.447 78 L N -0.358 120.808 121.223 -0.095 0.000 2.046 78 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 78 L C 2.637 179.406 176.870 -0.167 0.000 1.077 78 L CA 1.790 56.570 54.840 -0.101 0.000 0.747 78 L CB -0.688 41.335 42.059 -0.060 0.000 0.896 78 L HN 0.433 nan 8.230 nan 0.000 0.432 79 E N -0.016 120.054 120.200 -0.216 0.000 2.051 79 E HA -0.180 4.170 4.350 -0.000 0.000 0.192 79 E C 2.237 178.488 176.600 -0.582 0.000 0.991 79 E CA 1.151 57.370 56.400 -0.302 0.000 0.799 79 E CB -0.414 29.174 29.700 -0.187 0.000 0.748 79 E HN 0.571 nan 8.360 nan 0.000 0.449 80 G N 1.531 109.758 108.800 -0.954 0.000 2.442 80 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.219 80 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.219 80 G C 1.612 176.293 174.900 -0.365 0.000 1.141 80 G CA 0.541 45.108 45.100 -0.887 0.000 0.763 80 G HN 0.076 nan 8.290 nan 0.000 0.554 81 L N -0.056 121.016 121.223 -0.252 0.000 2.141 81 L HA 0.020 4.360 4.340 -0.000 0.000 0.209 81 L C 2.714 179.513 176.870 -0.119 0.000 1.094 81 L CA 1.272 56.026 54.840 -0.142 0.000 0.763 81 L CB -0.176 41.824 42.059 -0.099 0.000 0.908 81 L HN 0.165 nan 8.230 nan 0.000 0.437 82 K N 0.804 121.121 120.400 -0.137 0.000 2.026 82 K HA -0.154 4.166 4.320 -0.000 0.000 0.208 82 K C 1.884 178.437 176.600 -0.078 0.000 1.048 82 K CA 1.609 57.841 56.287 -0.092 0.000 0.929 82 K CB -0.208 32.240 32.500 -0.087 0.000 0.713 82 K HN 0.030 nan 8.250 nan 0.000 0.439 83 I N 1.206 121.713 120.570 -0.104 0.000 2.226 83 I HA -0.208 3.962 4.170 -0.000 0.000 0.245 83 I C 2.339 178.426 176.117 -0.049 0.000 1.100 83 I CA 1.017 62.282 61.300 -0.058 0.000 1.374 83 I CB -1.114 36.862 38.000 -0.040 0.000 1.057 83 I HN 0.272 nan 8.210 nan 0.000 0.413 84 L N 0.884 122.065 121.223 -0.071 0.000 2.012 84 L HA -0.282 4.058 4.340 -0.000 0.000 0.210 84 L C 2.747 179.598 176.870 -0.033 0.000 1.073 84 L CA 1.832 56.640 54.840 -0.053 0.000 0.748 84 L CB -0.293 41.728 42.059 -0.064 0.000 0.891 84 L HN 0.181 nan 8.230 nan 0.000 0.431 85 K N -0.273 120.105 120.400 -0.036 0.000 1.991 85 K HA -0.238 4.082 4.320 -0.000 0.000 0.212 85 K C 1.693 178.285 176.600 -0.013 0.000 1.049 85 K CA 2.123 58.396 56.287 -0.022 0.000 0.932 85 K CB -0.241 32.243 32.500 -0.026 0.000 0.717 85 K HN 0.376 nan 8.250 nan 0.000 0.441 86 D N 0.390 120.780 120.400 -0.016 0.000 2.265 86 D HA -0.140 4.500 4.640 -0.000 0.000 0.208 86 D C 1.130 177.429 176.300 -0.001 0.000 0.977 86 D CA 0.889 54.884 54.000 -0.008 0.000 0.871 86 D CB -0.083 40.712 40.800 -0.008 0.000 0.925 86 D HN 0.350 nan 8.370 nan 0.000 0.485 87 N N 0.320 119.019 118.700 -0.002 0.000 2.220 87 N HA -0.065 4.675 4.740 -0.000 0.000 0.195 87 N C 0.147 175.665 175.510 0.013 0.000 1.123 87 N CA -0.061 52.992 53.050 0.005 0.000 0.874 87 N CB 0.441 38.929 38.487 0.001 0.000 0.995 87 N HN 0.043 nan 8.380 nan 0.000 0.498 88 N N 1.951 120.657 118.700 0.010 0.000 2.725 88 N HA -0.146 4.593 4.740 -0.000 0.000 0.251 88 N C -1.084 174.448 175.510 0.038 0.000 1.031 88 N CA 0.309 53.371 53.050 0.021 0.000 0.720 88 N CB -1.062 37.440 38.487 0.026 0.000 0.930 88 N HN 0.065 nan 8.380 nan 0.000 0.543 89 S N 0.643 116.358 115.700 0.024 0.000 2.552 89 S HA -0.012 4.458 4.470 -0.000 0.000 0.289 89 S C 1.280 175.931 174.600 0.084 0.000 1.304 89 S CA 0.181 58.401 58.200 0.033 0.000 1.063 89 S CB 0.900 64.080 63.200 -0.033 0.000 0.848 89 S HN 0.453 nan 8.310 nan 0.000 0.499 90 D N 0.182 120.695 120.400 0.187 0.000 2.360 90 D HA 0.167 4.807 4.640 -0.000 0.000 0.210 90 D C 0.102 176.596 176.300 0.323 0.000 1.047 90 D CA -0.053 54.112 54.000 0.275 0.000 0.854 90 D CB -0.180 40.836 40.800 0.361 0.000 0.936 90 D HN 0.463 nan 8.370 nan 0.000 0.514 91 F N -1.403 118.479 119.950 -0.113 0.000 2.693 91 F HA 0.656 5.183 4.527 0.000 0.000 0.309 91 F C -1.955 173.731 175.800 -0.189 0.000 1.129 91 F CA -1.745 56.076 58.000 -0.298 0.000 0.948 91 F CB 0.934 39.405 39.000 -0.882 0.000 1.315 91 F HN -0.272 nan 8.300 nan 0.000 0.447 92 V N 2.977 122.747 119.914 -0.240 0.000 2.628 92 V HA 0.601 4.721 4.120 -0.000 0.000 0.306 92 V C -0.374 175.571 176.094 -0.249 0.000 1.045 92 V CA -0.747 61.391 62.300 -0.270 0.000 0.905 92 V CB 1.855 33.611 31.823 -0.111 0.000 0.997 92 V HN 0.738 nan 8.190 nan 0.000 0.436 93 I N 3.490 123.914 120.570 -0.243 0.000 2.468 93 I HA 0.355 4.525 4.170 -0.000 0.000 0.284 93 I C 0.103 176.202 176.117 -0.029 0.000 1.038 93 I CA -0.246 60.980 61.300 -0.123 0.000 1.083 93 I CB 2.141 40.041 38.000 -0.168 0.000 1.223 93 I HN 0.715 nan 8.210 nan 0.000 0.443 94 S N 6.928 122.660 115.700 0.053 0.000 2.554 94 S HA 0.742 5.212 4.470 -0.000 0.000 0.278 94 S C -0.763 173.922 174.600 0.142 0.000 1.242 94 S CA -0.634 57.639 58.200 0.121 0.000 1.051 94 S CB 2.074 65.436 63.200 0.269 0.000 0.986 94 S HN 0.486 nan 8.310 nan 0.000 0.502 95 L N 2.370 123.638 121.223 0.075 0.000 2.482 95 L HA 0.821 5.161 4.340 -0.000 0.000 0.269 95 L C 0.032 176.899 176.870 -0.005 0.000 0.967 95 L CA 1.098 55.978 54.840 0.067 0.000 0.851 95 L CB 0.972 43.056 42.059 0.042 0.000 1.242 95 L HN 1.271 nan 8.230 nan 0.000 0.404 96 G N 2.584 111.377 108.800 -0.012 0.000 2.247 96 G HA2 0.349 4.308 3.960 -0.000 0.000 0.229 96 G HA3 0.349 4.308 3.960 -0.000 0.000 0.229 96 G C -0.310 174.483 174.900 -0.179 0.000 1.345 96 G CA -0.097 44.949 45.100 -0.090 0.000 1.100 96 G HN 1.023 nan 8.290 nan 0.000 0.473 97 G N -1.003 107.662 108.800 -0.225 0.000 2.630 97 G HA2 0.569 4.529 3.960 -0.000 0.000 0.223 97 G HA3 0.569 4.529 3.960 -0.000 0.000 0.223 97 G C 1.489 176.167 174.900 -0.371 0.000 1.434 97 G CA 0.772 45.772 45.100 -0.167 0.000 1.057 97 G HN 1.781 nan 8.290 nan 0.000 0.570 98 G N -0.369 108.390 108.800 -0.067 0.000 2.442 98 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.219 98 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.219 98 G C 2.006 176.861 174.900 -0.074 0.000 1.141 98 G CA 1.671 46.780 45.100 0.015 0.000 0.763 98 G HN 0.495 nan 8.290 nan 0.000 0.554 99 S N 1.679 117.317 115.700 -0.103 0.000 2.356 99 S HA -0.072 4.398 4.470 -0.000 0.000 0.223 99 S C 0.139 174.688 174.600 -0.085 0.000 1.032 99 S CA 1.569 59.726 58.200 -0.071 0.000 1.005 99 S CB -0.867 62.300 63.200 -0.054 0.000 0.867 99 S HN 0.318 nan 8.310 nan 0.000 0.449 100 P HA -0.065 nan 4.420 nan 0.000 0.217 100 P C 1.127 178.393 177.300 -0.058 0.000 1.150 100 P CA 1.060 64.083 63.100 -0.130 0.000 0.832 100 P CB -0.105 31.479 31.700 -0.193 0.000 0.787 101 H N -0.226 118.860 119.070 0.027 0.000 2.319 101 H HA -0.114 4.442 4.556 0.000 0.000 0.299 101 H C 1.532 176.873 175.328 0.023 0.000 1.092 101 H CA 1.622 57.686 56.048 0.027 0.000 1.302 101 H CB -1.244 28.539 29.762 0.035 0.000 1.373 101 H HN 0.196 nan 8.280 nan 0.000 0.497 102 D N -0.046 120.433 120.400 0.131 0.000 2.097 102 D HA -0.133 4.507 4.640 -0.000 0.000 0.195 102 D C 2.405 178.738 176.300 0.056 0.000 0.989 102 D CA 1.231 55.279 54.000 0.080 0.000 0.827 102 D CB -0.532 40.298 40.800 0.049 0.000 0.966 102 D HN 0.270 nan 8.370 nan 0.000 0.456 103 C N 0.724 120.053 119.300 0.049 0.000 2.413 103 C HA -0.097 4.362 4.460 -0.000 0.000 0.276 103 C C 2.833 177.854 174.990 0.051 0.000 1.248 103 C CA 1.386 60.437 59.018 0.055 0.000 1.742 103 C CB -1.159 26.631 27.740 0.083 0.000 2.017 103 C HN 0.346 nan 8.230 nan 0.000 0.481 104 A N 0.035 122.891 122.820 0.060 0.000 1.933 104 A HA -0.164 4.156 4.320 -0.000 0.000 0.218 104 A C 2.202 179.798 177.584 0.020 0.000 1.175 104 A CA 1.827 53.891 52.037 0.044 0.000 0.628 104 A CB -0.579 18.460 19.000 0.064 0.000 0.814 104 A HN 0.765 nan 8.150 nan 0.000 0.444 105 K N -0.263 120.156 120.400 0.031 0.000 2.057 105 K HA -0.078 4.242 4.320 -0.000 0.000 0.207 105 K C 2.317 178.906 176.600 -0.018 0.000 1.049 105 K CA 1.164 57.454 56.287 0.006 0.000 0.931 105 K CB -0.322 32.188 32.500 0.018 0.000 0.714 105 K HN 0.449 nan 8.250 nan 0.000 0.440 106 A N 1.502 124.319 122.820 -0.005 0.000 1.873 106 A HA -0.142 4.178 4.320 -0.000 0.000 0.215 106 A C 2.138 179.700 177.584 -0.035 0.000 1.186 106 A CA 1.267 53.295 52.037 -0.015 0.000 0.616 106 A CB -0.610 18.396 19.000 0.010 0.000 0.823 106 A HN 0.164 nan 8.150 nan 0.000 0.442 107 I N -0.115 120.437 120.570 -0.030 0.000 2.163 107 I HA -0.325 3.845 4.170 -0.000 0.000 0.243 107 I C 2.989 179.072 176.117 -0.056 0.000 1.085 107 I CA 1.250 62.521 61.300 -0.049 0.000 1.347 107 I CB -0.429 37.539 38.000 -0.054 0.000 1.044 107 I HN 0.369 nan 8.210 nan 0.000 0.408 108 A N 0.551 123.340 122.820 -0.052 0.000 1.902 108 A HA -0.212 4.108 4.320 -0.000 0.000 0.217 108 A C 2.254 179.787 177.584 -0.085 0.000 1.181 108 A CA 1.535 53.538 52.037 -0.058 0.000 0.623 108 A CB -0.760 18.212 19.000 -0.046 0.000 0.818 108 A HN 0.386 nan 8.150 nan 0.000 0.443 109 L N -0.214 120.941 121.223 -0.113 0.000 2.056 109 L HA -0.076 4.264 4.340 -0.000 0.000 0.207 109 L C 2.330 179.060 176.870 -0.234 0.000 1.078 109 L CA 1.761 56.482 54.840 -0.198 0.000 0.749 109 L CB -0.330 41.572 42.059 -0.262 0.000 0.901 109 L HN 0.151 nan 8.230 nan 0.000 0.433 110 V N -0.266 119.555 119.914 -0.155 0.000 2.548 110 V HA -0.159 3.961 4.120 -0.000 0.000 0.249 110 V C 2.731 178.797 176.094 -0.046 0.000 1.055 110 V CA 1.200 63.454 62.300 -0.076 0.000 1.065 110 V CB -1.149 30.672 31.823 -0.004 0.000 0.681 110 V HN 0.558 nan 8.190 nan 0.000 0.462 111 A N 1.018 123.805 122.820 -0.055 0.000 1.940 111 A HA -0.236 4.083 4.320 -0.000 0.000 0.219 111 A C 2.442 180.006 177.584 -0.033 0.000 1.176 111 A CA 2.646 54.661 52.037 -0.038 0.000 0.631 111 A CB -0.740 18.238 19.000 -0.038 0.000 0.814 111 A HN 0.634 nan 8.150 nan 0.000 0.446 112 T N -4.282 110.239 114.554 -0.054 0.000 3.040 112 T HA 0.081 4.431 4.350 -0.000 0.000 0.252 112 T C 1.361 176.034 174.700 -0.046 0.000 1.064 112 T CA 0.797 62.866 62.100 -0.050 0.000 1.110 112 T CB -0.166 68.658 68.868 -0.073 0.000 0.921 112 T HN 0.390 nan 8.240 nan 0.000 0.480 113 N N 1.215 119.878 118.700 -0.062 0.000 2.282 113 N HA 0.271 5.011 4.740 -0.000 0.000 0.185 113 N C 1.288 176.851 175.510 0.088 0.000 1.099 113 N CA 0.778 53.823 53.050 -0.009 0.000 0.878 113 N CB 0.750 39.164 38.487 -0.120 0.000 0.993 113 N HN 0.665 nan 8.380 nan 0.000 0.481 114 G N 0.512 109.349 108.800 0.062 0.000 2.697 114 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.240 114 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.240 114 G C 0.358 175.359 174.900 0.168 0.000 1.346 114 G CA -0.032 45.119 45.100 0.085 0.000 0.887 114 G HN 0.726 nan 8.290 nan 0.000 0.569 115 G N -1.366 107.500 108.800 0.110 0.000 2.553 115 G HA2 0.151 4.111 3.960 -0.000 0.000 0.242 115 G HA3 0.151 4.111 3.960 -0.000 0.000 0.242 115 G C -0.160 174.797 174.900 0.096 0.000 1.277 115 G CA 1.018 46.172 45.100 0.090 0.000 0.910 115 G HN 1.533 nan 8.290 nan 0.000 0.576 116 E N -1.322 118.912 120.200 0.058 0.000 2.312 116 E HA 0.511 4.861 4.350 -0.000 0.000 0.267 116 E C 1.393 178.054 176.600 0.102 0.000 0.894 116 E CA -0.569 55.865 56.400 0.056 0.000 0.773 116 E CB 2.299 31.997 29.700 -0.004 0.000 1.241 116 E HN 0.344 nan 8.360 nan 0.000 0.432 117 V N 2.623 122.607 119.914 0.118 0.000 2.278 117 V HA -0.372 3.748 4.120 -0.000 0.000 0.251 117 V C 2.264 178.419 176.094 0.102 0.000 1.062 117 V CA 2.602 64.997 62.300 0.157 0.000 1.038 117 V CB -0.827 31.043 31.823 0.078 0.000 0.646 117 V HN 0.729 nan 8.190 nan 0.000 0.447 118 K N 0.080 120.487 120.400 0.011 0.000 2.211 118 K HA -0.231 4.088 4.320 -0.000 0.000 0.204 118 K C 1.439 177.977 176.600 -0.103 0.000 1.047 118 K CA 1.981 58.250 56.287 -0.030 0.000 0.935 118 K CB -0.499 31.978 32.500 -0.039 0.000 0.728 118 K HN 0.404 nan 8.250 nan 0.000 0.452 119 D N 0.529 120.788 120.400 -0.234 0.000 2.264 119 D HA -0.126 4.514 4.640 -0.000 0.000 0.208 119 D C 0.889 176.848 176.300 -0.569 0.000 0.966 119 D CA 1.067 54.792 54.000 -0.458 0.000 0.864 119 D CB -0.111 40.273 40.800 -0.694 0.000 0.933 119 D HN 0.428 nan 8.370 nan 0.000 0.499 120 Y N 0.659 120.962 120.300 0.005 0.000 2.468 120 Y HA 0.171 4.721 4.550 -0.001 0.000 0.268 120 Y C 0.772 176.676 175.900 0.007 0.000 1.177 120 Y CA -0.541 57.564 58.100 0.009 0.000 1.265 120 Y CB -0.233 38.234 38.460 0.013 0.000 1.103 120 Y HN -0.132 nan 8.280 nan 0.000 0.522 121 E N 1.070 121.308 120.200 0.065 0.000 2.417 121 E HA 0.382 4.731 4.350 -0.000 0.000 0.261 121 E C 0.703 177.327 176.600 0.040 0.000 1.000 121 E CA 0.855 57.285 56.400 0.049 0.000 0.919 121 E CB 0.135 29.845 29.700 0.018 0.000 0.955 121 E HN 0.482 nan 8.360 nan 0.000 0.455 122 G N 3.381 112.210 108.800 0.049 0.000 2.306 122 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.262 122 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.262 122 G C -0.870 174.058 174.900 0.047 0.000 1.263 122 G CA -0.463 44.662 45.100 0.041 0.000 1.088 122 G HN 0.569 nan 8.290 nan 0.000 0.489 123 I N 1.517 122.110 120.570 0.037 0.000 2.354 123 I HA 0.314 4.484 4.170 -0.000 0.000 0.292 123 I C -0.256 175.868 176.117 0.011 0.000 0.989 123 I CA -0.367 60.947 61.300 0.024 0.000 1.188 123 I CB 1.492 39.508 38.000 0.025 0.000 1.342 123 I HN 0.534 nan 8.210 nan 0.000 0.457 124 D N 5.571 125.959 120.400 -0.020 0.000 2.810 124 D HA -0.165 4.475 4.640 -0.000 0.000 0.224 124 D C 0.907 177.218 176.300 0.018 0.000 1.222 124 D CA 0.648 54.618 54.000 -0.049 0.000 0.698 124 D CB -0.231 40.520 40.800 -0.081 0.000 0.961 124 D HN 0.540 nan 8.370 nan 0.000 0.403 125 K N -0.494 119.960 120.400 0.090 0.000 2.211 125 K HA -0.010 4.310 4.320 -0.000 0.000 0.201 125 K C 1.238 177.990 176.600 0.252 0.000 1.052 125 K CA 0.282 56.658 56.287 0.149 0.000 0.973 125 K CB 0.025 32.620 32.500 0.158 0.000 0.766 125 K HN 0.442 nan 8.250 nan 0.000 0.466 126 S N 1.277 117.162 115.700 0.308 0.000 2.562 126 S HA 0.149 4.619 4.470 -0.000 0.000 0.281 126 S C 0.747 175.502 174.600 0.257 0.000 1.333 126 S CA -0.256 58.118 58.200 0.290 0.000 1.052 126 S CB 1.232 64.466 63.200 0.056 0.000 0.884 126 S HN -0.086 nan 8.310 nan 0.000 0.506 127 K N 0.971 121.496 120.400 0.209 0.000 2.323 127 K HA 0.362 4.682 4.320 -0.000 0.000 0.197 127 K C -0.130 176.547 176.600 0.128 0.000 1.043 127 K CA 0.777 57.165 56.287 0.169 0.000 0.997 127 K CB 0.079 32.646 32.500 0.111 0.000 0.807 127 K HN 0.456 nan 8.250 nan 0.000 0.497 128 K N -0.288 120.108 120.400 -0.007 0.000 2.328 128 K HA 0.417 4.737 4.320 -0.000 0.000 0.246 128 K C -2.844 173.387 176.600 -0.615 0.000 0.955 128 K CA -2.651 53.498 56.287 -0.230 0.000 0.817 128 K CB 1.369 33.794 32.500 -0.126 0.000 1.208 128 K HN -0.336 nan 8.250 nan 0.000 0.432 129 P HA 0.092 nan 4.420 nan 0.000 0.268 129 P C -0.935 176.181 177.300 -0.307 0.000 1.204 129 P CA -0.107 62.588 63.100 -0.675 0.000 0.768 129 P CB 0.769 32.242 31.700 -0.378 0.000 0.842 130 A N 3.472 126.171 122.820 -0.201 0.000 2.455 130 A HA 0.132 4.452 4.320 -0.000 0.000 0.244 130 A C 0.139 177.674 177.584 -0.082 0.000 1.099 130 A CA -0.122 51.840 52.037 -0.124 0.000 0.786 130 A CB -0.382 18.568 19.000 -0.084 0.000 1.051 130 A HN 0.578 nan 8.150 nan 0.000 0.508 131 L N 1.031 122.221 121.223 -0.055 0.000 2.485 131 L HA 0.281 4.620 4.340 -0.000 0.000 0.275 131 L C -2.015 174.851 176.870 -0.007 0.000 1.207 131 L CA -0.993 53.838 54.840 -0.015 0.000 0.855 131 L CB -0.262 41.791 42.059 -0.011 0.000 1.114 131 L HN 0.410 nan 8.230 nan 0.000 0.485 132 P HA 0.033 nan 4.420 nan 0.000 0.261 132 P C -1.398 175.896 177.300 -0.010 0.000 1.173 132 P CA 0.273 63.372 63.100 -0.002 0.000 0.760 132 P CB 0.386 32.056 31.700 -0.051 0.000 0.783 133 L N 4.575 125.805 121.223 0.011 0.000 2.409 133 L HA 0.620 4.960 4.340 -0.000 0.000 0.272 133 L C -1.035 175.867 176.870 0.054 0.000 0.980 133 L CA -0.712 54.142 54.840 0.022 0.000 0.826 133 L CB 1.770 43.832 42.059 0.004 0.000 1.268 133 L HN 0.285 nan 8.230 nan 0.000 0.407 134 M N 4.005 123.648 119.600 0.071 0.000 2.167 134 M HA 0.555 5.034 4.480 -0.000 0.000 0.333 134 M C -1.237 175.094 176.300 0.052 0.000 1.030 134 M CA -0.094 55.255 55.300 0.082 0.000 0.963 134 M CB 1.498 34.178 32.600 0.133 0.000 1.589 134 M HN 0.697 nan 8.290 nan 0.000 0.431 135 S N 6.326 122.040 115.700 0.024 0.000 2.433 135 S HA 0.567 5.037 4.470 -0.000 0.000 0.310 135 S C -0.473 174.126 174.600 -0.001 0.000 1.097 135 S CA -0.625 57.568 58.200 -0.012 0.000 1.103 135 S CB 0.609 63.694 63.200 -0.191 0.000 0.992 135 S HN 0.681 nan 8.310 nan 0.000 0.469 136 I N 3.711 124.346 120.570 0.108 0.000 2.330 136 I HA 0.269 4.439 4.170 -0.000 0.000 0.286 136 I C 0.019 176.275 176.117 0.233 0.000 1.025 136 I CA -0.652 60.718 61.300 0.118 0.000 1.197 136 I CB 0.830 38.887 38.000 0.096 0.000 1.358 136 I HN 0.431 nan 8.210 nan 0.000 0.467 137 N N 3.792 122.594 118.700 0.171 0.000 2.488 137 N HA 0.203 4.943 4.740 -0.000 0.000 0.274 137 N C 0.755 176.359 175.510 0.156 0.000 1.111 137 N CA -0.058 53.147 53.050 0.259 0.000 0.974 137 N CB 1.063 39.657 38.487 0.178 0.000 1.089 137 N HN 0.662 nan 8.380 nan 0.000 0.465 138 T N -1.875 112.762 114.554 0.138 0.000 3.043 138 T HA 0.168 4.518 4.350 -0.000 0.000 0.272 138 T C 0.439 175.162 174.700 0.039 0.000 0.990 138 T CA 0.004 62.143 62.100 0.065 0.000 0.897 138 T CB -0.531 68.357 68.868 0.034 0.000 1.111 138 T HN 0.500 nan 8.240 nan 0.000 0.529 139 T N -0.382 114.213 114.554 0.068 0.000 2.950 139 T HA 0.784 5.134 4.350 -0.000 0.000 0.288 139 T C -0.257 174.496 174.700 0.089 0.000 1.035 139 T CA -0.666 61.465 62.100 0.052 0.000 1.028 139 T CB 1.909 70.804 68.868 0.046 0.000 1.109 139 T HN 0.293 nan 8.240 nan 0.000 0.514 140 A N 0.084 122.952 122.820 0.079 0.000 3.047 140 A HA 0.753 5.073 4.320 -0.000 0.000 0.337 140 A C 0.920 178.572 177.584 0.113 0.000 1.143 140 A CA -0.111 51.986 52.037 0.099 0.000 0.905 140 A CB -0.691 18.355 19.000 0.077 0.000 1.088 140 A HN 1.486 nan 8.150 nan 0.000 0.488 141 G N -1.077 107.815 108.800 0.153 0.000 4.251 141 G HA2 0.002 3.962 3.960 -0.000 0.000 0.147 141 G HA3 0.002 3.962 3.960 -0.000 0.000 0.147 141 G C 0.951 176.021 174.900 0.283 0.000 1.014 141 G CA 0.873 46.072 45.100 0.166 0.000 0.831 141 G HN 0.319 nan 8.290 nan 0.000 0.539 142 T N 0.837 115.577 114.554 0.309 0.000 2.939 142 T HA 0.383 4.733 4.350 -0.000 0.000 0.254 142 T C 2.064 177.023 174.700 0.430 0.000 1.041 142 T CA 1.955 64.301 62.100 0.411 0.000 1.142 142 T CB -0.197 68.843 68.868 0.286 0.000 0.874 142 T HN 1.484 nan 8.240 nan 0.000 0.452 143 A N 0.937 123.943 122.820 0.309 0.000 3.132 143 A HA -0.238 4.082 4.320 -0.000 0.000 0.266 143 A C 1.752 179.390 177.584 0.090 0.000 1.216 143 A CA 1.623 53.770 52.037 0.183 0.000 0.985 143 A CB -2.615 16.496 19.000 0.185 0.000 1.102 143 A HN 0.847 nan 8.150 nan 0.000 0.833 144 S N 0.573 116.384 115.700 0.185 0.000 2.500 144 S HA -0.128 4.342 4.470 -0.000 0.000 0.239 144 S C 1.432 175.993 174.600 -0.066 0.000 0.989 144 S CA 1.102 59.377 58.200 0.125 0.000 0.951 144 S CB -0.361 62.985 63.200 0.244 0.000 0.759 144 S HN 1.035 nan 8.310 nan 0.000 0.523 145 E N 1.767 121.822 120.200 -0.241 0.000 2.478 145 E HA -0.119 4.231 4.350 -0.000 0.000 0.198 145 E C 1.320 177.829 176.600 -0.152 0.000 1.046 145 E CA 0.797 56.954 56.400 -0.405 0.000 0.870 145 E CB -0.434 28.998 29.700 -0.446 0.000 0.818 145 E HN 0.844 nan 8.360 nan 0.000 0.527 146 M N -0.543 118.967 119.600 -0.151 0.000 2.289 146 M HA 0.240 4.720 4.480 -0.000 0.000 0.335 146 M C 0.454 176.579 176.300 -0.291 0.000 0.961 146 M CA -0.046 55.149 55.300 -0.175 0.000 1.018 146 M CB 0.595 33.046 32.600 -0.249 0.000 1.678 146 M HN -0.093 nan 8.290 nan 0.000 0.589 147 T N -0.099 114.262 114.554 -0.322 0.000 2.847 147 T HA 0.597 4.947 4.350 -0.000 0.000 0.279 147 T C 0.658 175.092 174.700 -0.444 0.000 0.984 147 T CA -0.577 61.221 62.100 -0.503 0.000 0.988 147 T CB 1.069 69.623 68.868 -0.523 0.000 1.040 147 T HN 0.503 nan 8.240 nan 0.000 0.528 148 R N -0.474 119.608 120.500 -0.696 0.000 2.515 148 R HA 0.403 4.743 4.340 -0.000 0.000 0.294 148 R C -0.992 175.081 176.300 -0.380 0.000 1.021 148 R CA -0.537 55.242 56.100 -0.535 0.000 1.081 148 R CB -1.075 28.802 30.300 -0.706 0.000 1.263 148 R HN 0.422 nan 8.270 nan 0.000 0.557 149 F N -0.045 119.813 119.950 -0.153 0.000 2.450 149 F HA 0.511 5.038 4.527 -0.000 0.000 0.332 149 F C 0.100 175.875 175.800 -0.041 0.000 1.093 149 F CA -2.327 55.625 58.000 -0.080 0.000 1.003 149 F CB 1.565 40.550 39.000 -0.024 0.000 1.151 149 F HN 0.018 nan 8.300 nan 0.000 0.474 150 C N 6.264 125.672 119.300 0.181 0.000 2.478 150 C HA 0.669 5.129 4.460 -0.000 0.000 0.334 150 C C -1.154 173.873 174.990 0.063 0.000 1.106 150 C CA -0.689 58.387 59.018 0.096 0.000 1.363 150 C CB -0.910 26.864 27.740 0.057 0.000 1.941 150 C HN 0.560 nan 8.230 nan 0.000 0.436 151 I N 7.446 128.035 120.570 0.030 0.000 2.307 151 I HA 0.454 4.624 4.170 -0.000 0.000 0.289 151 I C 0.139 176.241 176.117 -0.024 0.000 1.021 151 I CA -0.426 60.858 61.300 -0.026 0.000 1.224 151 I CB 0.831 38.766 38.000 -0.108 0.000 1.376 151 I HN 0.559 nan 8.210 nan 0.000 0.470 152 I N 5.002 125.564 120.570 -0.014 0.000 2.530 152 I HA 0.340 4.510 4.170 -0.000 0.000 0.297 152 I C 0.263 176.368 176.117 -0.020 0.000 1.011 152 I CA -0.480 60.815 61.300 -0.008 0.000 1.107 152 I CB 2.354 40.360 38.000 0.010 0.000 1.285 152 I HN 0.411 nan 8.210 nan 0.000 0.436 153 T N 3.289 117.831 114.554 -0.020 0.000 2.799 153 T HA 0.129 4.478 4.350 -0.000 0.000 0.286 153 T C -0.384 174.295 174.700 -0.035 0.000 0.973 153 T CA -0.321 61.764 62.100 -0.026 0.000 1.035 153 T CB 0.862 69.720 68.868 -0.017 0.000 0.932 153 T HN 0.436 nan 8.240 nan 0.000 0.469 154 D N 2.901 123.273 120.400 -0.048 0.000 2.411 154 D HA 0.126 4.765 4.640 -0.000 0.000 0.225 154 D C 0.750 176.973 176.300 -0.128 0.000 1.156 154 D CA -0.371 53.587 54.000 -0.070 0.000 0.874 154 D CB 1.042 41.805 40.800 -0.061 0.000 1.034 154 D HN 0.472 nan 8.370 nan 0.000 0.502 155 E N 2.111 122.223 120.200 -0.148 0.000 2.150 155 E HA -0.121 4.229 4.350 -0.000 0.000 0.193 155 E C 2.094 178.448 176.600 -0.411 0.000 0.985 155 E CA 0.512 56.754 56.400 -0.264 0.000 0.814 155 E CB -0.278 29.326 29.700 -0.159 0.000 0.752 155 E HN 0.290 nan 8.360 nan 0.000 0.466 156 V N 1.555 121.325 119.914 -0.241 0.000 2.287 156 V HA -0.254 3.866 4.120 -0.000 0.000 0.248 156 V C 2.157 178.117 176.094 -0.224 0.000 1.053 156 V CA 2.426 64.606 62.300 -0.200 0.000 1.027 156 V CB -0.688 31.070 31.823 -0.110 0.000 0.646 156 V HN 0.426 nan 8.190 nan 0.000 0.447 157 R N -1.592 118.796 120.500 -0.186 0.000 2.546 157 R HA 0.194 4.534 4.340 -0.000 0.000 0.320 157 R C -0.080 176.194 176.300 -0.044 0.000 1.021 157 R CA -0.499 55.543 56.100 -0.097 0.000 1.088 157 R CB -0.194 30.078 30.300 -0.047 0.000 1.278 157 R HN 0.539 nan 8.270 nan 0.000 0.557 158 H N 0.029 119.058 119.070 -0.067 0.000 2.604 158 H HA -0.107 4.448 4.556 -0.001 0.000 0.324 158 H C -1.143 174.126 175.328 -0.100 0.000 1.068 158 H CA 0.891 56.886 56.048 -0.087 0.000 1.091 158 H CB -1.249 28.448 29.762 -0.109 0.000 1.611 158 H HN 0.108 nan 8.280 nan 0.000 0.387 159 V N 2.226 122.128 119.914 -0.020 0.000 2.567 159 V HA 0.158 4.278 4.120 -0.000 0.000 0.298 159 V C 0.475 176.544 176.094 -0.041 0.000 1.047 159 V CA -0.927 61.344 62.300 -0.048 0.000 0.880 159 V CB 2.376 34.170 31.823 -0.049 0.000 1.009 159 V HN 0.236 nan 8.190 nan 0.000 0.429 160 K N 4.910 125.284 120.400 -0.042 0.000 2.322 160 K HA 0.595 4.915 4.320 -0.000 0.000 0.283 160 K C -0.645 175.936 176.600 -0.032 0.000 1.042 160 K CA -0.076 56.186 56.287 -0.041 0.000 0.958 160 K CB 0.811 33.280 32.500 -0.052 0.000 0.984 160 K HN 0.588 nan 8.250 nan 0.000 0.473 161 M N 2.499 122.083 119.600 -0.027 0.000 2.243 161 M HA 0.339 4.819 4.480 -0.000 0.000 0.324 161 M C -0.622 175.674 176.300 -0.006 0.000 1.031 161 M CA -0.745 54.549 55.300 -0.010 0.000 0.949 161 M CB 2.105 34.706 32.600 0.000 0.000 1.615 161 M HN 0.526 nan 8.290 nan 0.000 0.430 162 A N 4.926 127.747 122.820 0.002 0.000 2.249 162 A HA 0.729 5.049 4.320 -0.000 0.000 0.314 162 A C -0.520 177.090 177.584 0.043 0.000 1.290 162 A CA -0.565 51.476 52.037 0.007 0.000 0.893 162 A CB 0.198 19.189 19.000 -0.015 0.000 1.165 162 A HN 0.913 nan 8.150 nan 0.000 0.530 163 I N 3.495 124.105 120.570 0.067 0.000 2.307 163 I HA 0.236 4.406 4.170 -0.000 0.000 0.289 163 I C -0.661 175.522 176.117 0.110 0.000 1.021 163 I CA -0.466 60.887 61.300 0.088 0.000 1.224 163 I CB 1.653 39.708 38.000 0.091 0.000 1.376 163 I HN 0.293 nan 8.210 nan 0.000 0.470 164 V N 5.716 125.689 119.914 0.098 0.000 2.275 164 V HA 0.364 4.484 4.120 -0.000 0.000 0.272 164 V C -0.489 175.584 176.094 -0.035 0.000 1.028 164 V CA -0.280 62.084 62.300 0.107 0.000 0.810 164 V CB 0.960 32.868 31.823 0.143 0.000 1.043 164 V HN 0.630 nan 8.190 nan 0.000 0.453 165 D N 3.770 124.102 120.400 -0.114 0.000 2.890 165 D HA 0.235 4.875 4.640 -0.000 0.000 0.233 165 D C 1.237 177.374 176.300 -0.273 0.000 1.306 165 D CA -0.645 53.249 54.000 -0.178 0.000 0.929 165 D CB 2.012 42.764 40.800 -0.081 0.000 1.512 165 D HN 0.460 nan 8.370 nan 0.000 0.568 166 R N 2.912 123.187 120.500 -0.375 0.000 2.261 166 R HA -0.142 4.198 4.340 -0.000 0.000 0.236 166 R C 0.612 176.842 176.300 -0.118 0.000 1.141 166 R CA 1.185 57.092 56.100 -0.322 0.000 1.001 166 R CB -0.588 29.601 30.300 -0.184 0.000 0.866 166 R HN 0.566 nan 8.270 nan 0.000 0.468 167 H N 0.715 119.717 119.070 -0.114 0.000 2.524 167 H HA 0.013 4.569 4.556 -0.000 0.000 0.282 167 H C 1.827 177.092 175.328 -0.105 0.000 1.016 167 H CA 0.784 56.774 56.048 -0.096 0.000 1.270 167 H CB 0.480 30.186 29.762 -0.093 0.000 1.394 167 H HN 0.224 nan 8.280 nan 0.000 0.568 168 V N -1.887 118.021 119.914 -0.009 0.000 3.649 168 V HA 0.075 4.195 4.120 -0.000 0.000 0.275 168 V C 0.741 176.799 176.094 -0.060 0.000 1.281 168 V CA -0.068 62.208 62.300 -0.040 0.000 1.143 168 V CB -0.112 31.684 31.823 -0.045 0.000 0.892 168 V HN 0.045 nan 8.190 nan 0.000 0.441 169 T N 4.310 118.817 114.554 -0.079 0.000 2.867 169 T HA 0.228 4.578 4.350 -0.000 0.000 0.297 169 T C -2.170 172.511 174.700 -0.032 0.000 0.989 169 T CA 0.027 62.076 62.100 -0.084 0.000 1.159 169 T CB 0.663 69.488 68.868 -0.072 0.000 0.928 169 T HN 0.390 nan 8.240 nan 0.000 0.538 170 P HA 0.113 nan 4.420 nan 0.000 0.268 170 P C 1.151 178.487 177.300 0.059 0.000 1.208 170 P CA -0.286 62.821 63.100 0.011 0.000 0.777 170 P CB 0.460 32.159 31.700 -0.002 0.000 0.875 171 M N 0.721 120.368 119.600 0.079 0.000 2.200 171 M HA 0.010 4.490 4.480 -0.000 0.000 0.265 171 M C 0.257 176.735 176.300 0.297 0.000 1.066 171 M CA 1.547 56.935 55.300 0.146 0.000 1.127 171 M CB -0.195 32.479 32.600 0.124 0.000 1.379 171 M HN 0.072 nan 8.290 nan 0.000 0.420 172 V N 0.240 120.267 119.914 0.188 0.000 2.733 172 V HA 0.308 4.428 4.120 -0.000 0.000 0.306 172 V C -0.367 175.780 176.094 0.089 0.000 1.084 172 V CA -1.078 61.312 62.300 0.151 0.000 0.905 172 V CB 2.014 33.913 31.823 0.127 0.000 1.010 172 V HN 0.368 nan 8.190 nan 0.000 0.424 173 S N 3.520 119.266 115.700 0.077 0.000 2.549 173 S HA 0.889 5.359 4.470 -0.000 0.000 0.297 173 S C -0.914 173.696 174.600 0.017 0.000 1.115 173 S CA -0.697 57.536 58.200 0.055 0.000 1.059 173 S CB 1.996 65.283 63.200 0.144 0.000 1.046 173 S HN 0.543 nan 8.310 nan 0.000 0.506 174 V N 2.882 122.799 119.914 0.004 0.000 2.525 174 V HA 0.503 4.623 4.120 -0.000 0.000 0.299 174 V C -0.843 175.240 176.094 -0.019 0.000 1.034 174 V CA -0.757 61.533 62.300 -0.015 0.000 0.863 174 V CB 1.734 33.563 31.823 0.010 0.000 0.999 174 V HN 0.978 nan 8.190 nan 0.000 0.423 175 N N 3.118 121.774 118.700 -0.074 0.000 2.804 175 N HA 0.226 4.966 4.740 -0.000 0.000 0.251 175 N C -1.334 174.114 175.510 -0.103 0.000 1.250 175 N CA -0.304 52.699 53.050 -0.078 0.000 0.820 175 N CB 1.388 39.792 38.487 -0.138 0.000 1.156 175 N HN 0.683 nan 8.380 nan 0.000 0.512 176 D N 2.234 122.607 120.400 -0.046 0.000 2.373 176 D HA 0.217 4.857 4.640 -0.000 0.000 0.227 176 D C -1.409 174.880 176.300 -0.017 0.000 1.091 176 D CA -1.966 52.012 54.000 -0.038 0.000 0.840 176 D CB 1.970 42.763 40.800 -0.013 0.000 1.060 176 D HN 0.190 nan 8.370 nan 0.000 0.502 177 P HA -0.146 nan 4.420 nan 0.000 0.223 177 P C 1.662 178.971 177.300 0.014 0.000 1.144 177 P CA 0.166 63.266 63.100 -0.001 0.000 0.783 177 P CB 0.571 32.272 31.700 0.001 0.000 0.771 178 L N -1.365 119.866 121.223 0.014 0.000 2.191 178 L HA -0.105 4.235 4.340 -0.000 0.000 0.212 178 L C 2.089 178.977 176.870 0.031 0.000 1.103 178 L CA 1.456 56.309 54.840 0.022 0.000 0.769 178 L CB -1.377 40.694 42.059 0.020 0.000 0.908 178 L HN 0.059 nan 8.230 nan 0.000 0.438 179 L N -1.615 119.627 121.223 0.032 0.000 2.591 179 L HA 0.043 4.383 4.340 -0.000 0.000 0.228 179 L C 2.080 178.975 176.870 0.041 0.000 1.133 179 L CA 0.911 55.778 54.840 0.044 0.000 0.880 179 L CB -0.378 41.709 42.059 0.048 0.000 1.033 179 L HN 0.202 nan 8.230 nan 0.000 0.450 180 M N -2.894 116.724 119.600 0.031 0.000 2.414 180 M HA 0.055 4.535 4.480 -0.000 0.000 0.251 180 M C 1.897 178.210 176.300 0.022 0.000 1.116 180 M CA 0.127 55.441 55.300 0.023 0.000 1.056 180 M CB 0.263 32.879 32.600 0.026 0.000 1.388 180 M HN -0.085 nan 8.290 nan 0.000 0.487 181 V N 0.948 120.880 119.914 0.030 0.000 2.380 181 V HA -0.215 3.905 4.120 -0.000 0.000 0.251 181 V C 2.407 178.522 176.094 0.035 0.000 1.063 181 V CA 2.340 64.658 62.300 0.031 0.000 1.055 181 V CB -1.240 30.603 31.823 0.034 0.000 0.657 181 V HN 0.660 nan 8.190 nan 0.000 0.455 182 G N -1.422 107.406 108.800 0.046 0.000 2.598 182 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.215 182 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.215 182 G C 0.765 175.678 174.900 0.022 0.000 1.131 182 G CA -0.222 44.917 45.100 0.066 0.000 0.785 182 G HN 0.413 nan 8.290 nan 0.000 0.539 183 M N 1.516 121.106 119.600 -0.018 0.000 2.327 183 M HA 0.095 4.575 4.480 -0.000 0.000 0.353 183 M C -2.066 174.218 176.300 -0.028 0.000 1.539 183 M CA -0.909 54.357 55.300 -0.057 0.000 1.039 183 M CB 0.705 33.281 32.600 -0.040 0.000 1.967 183 M HN -0.097 nan 8.290 nan 0.000 0.459 184 P HA 0.063 nan 4.420 nan 0.000 0.272 184 P C 0.223 177.517 177.300 -0.011 0.000 1.240 184 P CA -0.240 62.854 63.100 -0.011 0.000 0.791 184 P CB 0.566 32.259 31.700 -0.011 0.000 0.978 185 K N 1.037 121.437 120.400 -0.001 0.000 2.113 185 K HA -0.162 4.158 4.320 -0.000 0.000 0.208 185 K C 2.002 178.599 176.600 -0.005 0.000 1.047 185 K CA 2.066 58.353 56.287 -0.000 0.000 0.928 185 K CB -0.970 31.532 32.500 0.003 0.000 0.716 185 K HN 0.643 nan 8.250 nan 0.000 0.446 186 G N 1.482 110.277 108.800 -0.009 0.000 2.418 186 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.217 186 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.217 186 G C 1.365 176.255 174.900 -0.017 0.000 1.158 186 G CA 0.371 45.464 45.100 -0.012 0.000 0.771 186 G HN 0.250 nan 8.290 nan 0.000 0.545 187 L N 0.988 122.196 121.223 -0.026 0.000 2.109 187 L HA -0.004 4.336 4.340 -0.000 0.000 0.207 187 L C 2.758 179.619 176.870 -0.016 0.000 1.086 187 L CA 2.014 56.835 54.840 -0.031 0.000 0.760 187 L CB -1.214 40.806 42.059 -0.066 0.000 0.910 187 L HN 0.194 nan 8.230 nan 0.000 0.437 188 T N 0.534 115.081 114.554 -0.012 0.000 2.708 188 T HA -0.145 4.205 4.350 -0.000 0.000 0.266 188 T C 1.950 176.654 174.700 0.006 0.000 1.037 188 T CA 1.528 63.629 62.100 0.001 0.000 1.146 188 T CB -0.248 68.623 68.868 0.005 0.000 0.865 188 T HN 0.500 nan 8.240 nan 0.000 0.435 189 A N 1.414 124.234 122.820 -0.000 0.000 1.902 189 A HA 0.132 4.452 4.320 -0.000 0.000 0.217 189 A C 2.629 180.208 177.584 -0.008 0.000 1.181 189 A CA 1.950 53.986 52.037 -0.003 0.000 0.623 189 A CB -1.157 17.839 19.000 -0.007 0.000 0.818 189 A HN 0.511 nan 8.150 nan 0.000 0.443 190 A N -0.242 122.571 122.820 -0.011 0.000 1.858 190 A HA -0.117 4.203 4.320 -0.000 0.000 0.216 190 A C 2.483 180.062 177.584 -0.008 0.000 1.190 190 A CA 2.744 54.771 52.037 -0.017 0.000 0.617 190 A CB -1.516 17.476 19.000 -0.012 0.000 0.827 190 A HN 0.801 nan 8.150 nan 0.000 0.443 191 T N -2.714 111.848 114.554 0.014 0.000 2.915 191 T HA 0.062 4.412 4.350 -0.000 0.000 0.269 191 T C 1.840 176.557 174.700 0.028 0.000 1.071 191 T CA 1.513 63.637 62.100 0.040 0.000 1.132 191 T CB -0.748 68.154 68.868 0.058 0.000 0.878 191 T HN 0.431 nan 8.240 nan 0.000 0.479 192 G N 1.335 110.148 108.800 0.021 0.000 2.402 192 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.216 192 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.216 192 G C 1.581 176.486 174.900 0.008 0.000 1.162 192 G CA 0.703 45.819 45.100 0.027 0.000 0.777 192 G HN 0.341 nan 8.290 nan 0.000 0.539 193 M N 0.776 120.368 119.600 -0.014 0.000 2.394 193 M HA 0.040 4.519 4.480 -0.000 0.000 0.264 193 M C 1.882 178.134 176.300 -0.080 0.000 1.073 193 M CA 0.833 56.115 55.300 -0.031 0.000 1.111 193 M CB -0.524 32.050 32.600 -0.045 0.000 1.401 193 M HN 0.226 nan 8.290 nan 0.000 0.448 194 D N 0.516 120.848 120.400 -0.115 0.000 2.123 194 D HA -0.025 4.615 4.640 -0.000 0.000 0.200 194 D C 1.894 177.901 176.300 -0.488 0.000 0.976 194 D CA 1.518 55.368 54.000 -0.251 0.000 0.831 194 D CB 0.225 40.957 40.800 -0.113 0.000 0.974 194 D HN 0.225 nan 8.370 nan 0.000 0.469 195 A N 0.084 122.773 122.820 -0.217 0.000 1.930 195 A HA -0.071 4.249 4.320 -0.000 0.000 0.217 195 A C 2.146 179.735 177.584 0.008 0.000 1.175 195 A CA 1.193 53.190 52.037 -0.065 0.000 0.627 195 A CB -0.811 18.249 19.000 0.100 0.000 0.815 195 A HN 0.376 nan 8.150 nan 0.000 0.443 196 L N -0.256 120.982 121.223 0.025 0.000 2.093 196 L HA -0.083 4.257 4.340 -0.000 0.000 0.208 196 L C 2.403 179.401 176.870 0.213 0.000 1.085 196 L CA 2.652 57.565 54.840 0.121 0.000 0.755 196 L CB -0.908 41.237 42.059 0.143 0.000 0.904 196 L HN 0.354 nan 8.230 nan 0.000 0.435 197 T N -1.542 113.068 114.554 0.094 0.000 2.788 197 T HA -0.191 4.159 4.350 -0.000 0.000 0.268 197 T C 1.639 176.471 174.700 0.220 0.000 1.044 197 T CA 1.792 63.982 62.100 0.150 0.000 1.139 197 T CB -0.521 68.372 68.868 0.043 0.000 0.867 197 T HN 0.579 nan 8.240 nan 0.000 0.454 198 H N 0.750 119.882 119.070 0.103 0.000 2.353 198 H HA 0.055 4.610 4.556 -0.000 0.000 0.300 198 H C 2.625 178.024 175.328 0.119 0.000 1.090 198 H CA 0.791 56.814 56.048 -0.040 0.000 1.327 198 H CB -0.090 29.597 29.762 -0.126 0.000 1.383 198 H HN 0.376 nan 8.280 nan 0.000 0.508 199 A N 1.011 123.986 122.820 0.259 0.000 1.858 199 A HA -0.175 4.144 4.320 -0.000 0.000 0.216 199 A C 2.011 179.680 177.584 0.143 0.000 1.190 199 A CA 1.381 53.512 52.037 0.157 0.000 0.617 199 A CB -0.917 18.096 19.000 0.023 0.000 0.827 199 A HN 0.265 nan 8.150 nan 0.000 0.443 200 F N 0.494 120.523 119.950 0.132 0.000 2.069 200 F HA -0.177 4.350 4.527 -0.000 0.000 0.298 200 F C 2.610 178.508 175.800 0.162 0.000 1.113 200 F CA 2.079 60.160 58.000 0.134 0.000 1.214 200 F CB -0.378 38.672 39.000 0.082 0.000 0.978 200 F HN 0.312 nan 8.300 nan 0.000 0.474 201 E N -0.267 120.139 120.200 0.343 0.000 2.110 201 E HA -0.203 4.147 4.350 -0.000 0.000 0.193 201 E C 2.364 179.086 176.600 0.203 0.000 0.988 201 E CA 1.034 57.575 56.400 0.234 0.000 0.804 201 E CB -0.402 29.404 29.700 0.176 0.000 0.745 201 E HN 0.403 nan 8.360 nan 0.000 0.458 202 A N 0.773 123.731 122.820 0.229 0.000 1.898 202 A HA -0.187 4.133 4.320 -0.000 0.000 0.216 202 A C 1.987 179.684 177.584 0.189 0.000 1.181 202 A CA 1.064 53.231 52.037 0.217 0.000 0.620 202 A CB -0.684 18.472 19.000 0.260 0.000 0.819 202 A HN 0.307 nan 8.150 nan 0.000 0.442 203 Y N 1.079 121.436 120.300 0.095 0.000 2.352 203 Y HA -0.100 4.450 4.550 -0.000 0.000 0.292 203 Y C 2.428 178.371 175.900 0.072 0.000 1.136 203 Y CA 1.521 59.657 58.100 0.060 0.000 1.227 203 Y CB 0.021 38.484 38.460 0.005 0.000 0.991 203 Y HN 0.308 nan 8.280 nan 0.000 0.545 204 S N -1.288 114.494 115.700 0.136 0.000 2.501 204 S HA -0.006 4.464 4.470 -0.000 0.000 0.220 204 S C 0.901 175.512 174.600 0.018 0.000 0.997 204 S CA 0.374 58.619 58.200 0.076 0.000 0.919 204 S CB -0.260 63.031 63.200 0.151 0.000 0.778 204 S HN 0.327 nan 8.310 nan 0.000 0.523 205 S N 2.325 118.046 115.700 0.036 0.000 2.563 205 S HA 0.021 4.491 4.470 -0.000 0.000 0.284 205 S C 1.543 176.142 174.600 -0.002 0.000 1.331 205 S CA 0.330 58.550 58.200 0.033 0.000 1.047 205 S CB 0.691 63.932 63.200 0.070 0.000 0.859 205 S HN 0.525 nan 8.310 nan 0.000 0.514 206 T N 1.734 116.292 114.554 0.007 0.000 3.118 206 T HA 0.179 4.529 4.350 -0.000 0.000 0.260 206 T C 1.062 175.767 174.700 0.009 0.000 1.139 206 T CA 0.568 62.667 62.100 -0.002 0.000 1.085 206 T CB -0.170 68.700 68.868 0.003 0.000 0.934 206 T HN 0.691 nan 8.240 nan 0.000 0.518 207 A N 0.603 123.440 122.820 0.028 0.000 2.460 207 A HA 0.802 5.122 4.320 -0.000 0.000 0.258 207 A C 1.180 178.787 177.584 0.038 0.000 1.300 207 A CA -0.178 51.883 52.037 0.040 0.000 0.913 207 A CB -0.567 18.472 19.000 0.066 0.000 1.031 207 A HN 0.698 nan 8.150 nan 0.000 0.512 208 A N 0.537 123.363 122.820 0.010 0.000 2.483 208 A HA 0.528 4.848 4.320 -0.000 0.000 0.238 208 A C 0.773 178.359 177.584 0.003 0.000 1.070 208 A CA 0.837 52.873 52.037 -0.002 0.000 0.770 208 A CB -0.109 18.839 19.000 -0.086 0.000 1.008 208 A HN 0.990 nan 8.150 nan 0.000 0.497 209 T N -1.323 113.247 114.554 0.027 0.000 2.865 209 T HA 0.633 4.983 4.350 -0.000 0.000 0.294 209 T C -2.475 172.240 174.700 0.025 0.000 1.119 209 T CA -1.511 60.605 62.100 0.027 0.000 1.007 209 T CB 1.535 70.435 68.868 0.053 0.000 1.225 209 T HN 0.190 nan 8.240 nan 0.000 0.515 210 P HA 0.029 nan 4.420 nan 0.000 0.217 210 P C 1.495 178.807 177.300 0.019 0.000 1.148 210 P CA 0.976 64.084 63.100 0.013 0.000 0.828 210 P CB -0.081 31.615 31.700 -0.006 0.000 0.783 211 I N -1.005 119.566 120.570 0.002 0.000 2.286 211 I HA -0.179 3.991 4.170 -0.000 0.000 0.245 211 I C 2.308 178.477 176.117 0.088 0.000 1.104 211 I CA 1.995 63.280 61.300 -0.025 0.000 1.397 211 I CB -1.359 36.528 38.000 -0.189 0.000 1.072 211 I HN 0.090 nan 8.210 nan 0.000 0.417 212 T N -2.149 112.497 114.554 0.153 0.000 2.867 212 T HA -0.145 4.205 4.350 -0.000 0.000 0.268 212 T C 1.518 176.330 174.700 0.187 0.000 1.057 212 T CA 1.204 63.422 62.100 0.197 0.000 1.136 212 T CB -0.387 68.587 68.868 0.177 0.000 0.874 212 T HN 0.166 nan 8.240 nan 0.000 0.466 213 D N 2.115 122.614 120.400 0.164 0.000 2.097 213 D HA 0.017 4.657 4.640 -0.000 0.000 0.195 213 D C 2.527 178.970 176.300 0.238 0.000 0.989 213 D CA 1.619 55.783 54.000 0.274 0.000 0.827 213 D CB -0.758 40.164 40.800 0.204 0.000 0.966 213 D HN 0.547 nan 8.370 nan 0.000 0.456 214 A N 0.278 123.180 122.820 0.137 0.000 1.908 214 A HA -0.207 4.113 4.320 -0.000 0.000 0.218 214 A C 2.581 180.214 177.584 0.082 0.000 1.181 214 A CA 1.568 53.656 52.037 0.084 0.000 0.627 214 A CB -0.975 18.053 19.000 0.046 0.000 0.818 214 A HN 0.374 nan 8.150 nan 0.000 0.445 215 C N -1.162 118.206 119.300 0.114 0.000 2.446 215 C HA 0.111 4.571 4.460 -0.000 0.000 0.277 215 C C 3.329 178.392 174.990 0.121 0.000 1.275 215 C CA 0.639 59.736 59.018 0.132 0.000 1.727 215 C CB -1.369 26.479 27.740 0.181 0.000 2.010 215 C HN 0.710 nan 8.230 nan 0.000 0.486 216 A N 0.424 123.328 122.820 0.140 0.000 1.865 216 A HA -0.131 4.189 4.320 -0.000 0.000 0.217 216 A C 1.968 179.535 177.584 -0.028 0.000 1.191 216 A CA 1.620 53.722 52.037 0.109 0.000 0.623 216 A CB -0.703 18.423 19.000 0.210 0.000 0.826 216 A HN 0.426 nan 8.150 nan 0.000 0.444 217 L N -0.284 120.885 121.223 -0.090 0.000 2.042 217 L HA -0.144 4.196 4.340 -0.000 0.000 0.210 217 L C 2.394 179.200 176.870 -0.108 0.000 1.076 217 L CA 2.401 57.118 54.840 -0.206 0.000 0.749 217 L CB -0.866 41.066 42.059 -0.211 0.000 0.893 217 L HN 0.469 nan 8.230 nan 0.000 0.432 218 K N -0.246 120.135 120.400 -0.032 0.000 2.097 218 K HA -0.057 4.263 4.320 -0.000 0.000 0.205 218 K C 2.032 178.641 176.600 0.015 0.000 1.050 218 K CA 1.409 57.693 56.287 -0.004 0.000 0.938 218 K CB -0.347 32.169 32.500 0.027 0.000 0.718 218 K HN 0.217 nan 8.250 nan 0.000 0.442 219 A N 0.640 123.483 122.820 0.040 0.000 1.877 219 A HA -0.058 4.261 4.320 -0.000 0.000 0.216 219 A C 2.402 179.998 177.584 0.020 0.000 1.186 219 A CA 2.072 54.150 52.037 0.069 0.000 0.620 219 A CB -1.170 17.896 19.000 0.110 0.000 0.822 219 A HN 0.422 nan 8.150 nan 0.000 0.443 220 A N -0.736 122.052 122.820 -0.053 0.000 1.902 220 A HA -0.121 4.199 4.320 -0.000 0.000 0.217 220 A C 2.501 180.045 177.584 -0.067 0.000 1.181 220 A CA 2.275 54.248 52.037 -0.107 0.000 0.623 220 A CB -0.987 17.845 19.000 -0.280 0.000 0.818 220 A HN 0.639 nan 8.150 nan 0.000 0.443 221 S N -0.736 114.925 115.700 -0.066 0.000 2.368 221 S HA -0.173 4.297 4.470 -0.000 0.000 0.225 221 S C 2.109 176.703 174.600 -0.010 0.000 1.030 221 S CA 1.836 60.011 58.200 -0.042 0.000 0.999 221 S CB -0.441 62.733 63.200 -0.044 0.000 0.844 221 S HN 0.540 nan 8.310 nan 0.000 0.459 222 M N 0.281 119.886 119.600 0.008 0.000 2.200 222 M HA 0.031 4.511 4.480 -0.000 0.000 0.265 222 M C 2.090 178.413 176.300 0.039 0.000 1.066 222 M CA 1.251 56.569 55.300 0.030 0.000 1.127 222 M CB -0.484 32.150 32.600 0.057 0.000 1.379 222 M HN 0.344 nan 8.290 nan 0.000 0.420 223 I N 0.377 120.971 120.570 0.040 0.000 2.179 223 I HA -0.233 3.937 4.170 -0.000 0.000 0.242 223 I C 2.720 178.858 176.117 0.035 0.000 1.088 223 I CA 1.237 62.564 61.300 0.045 0.000 1.357 223 I CB -0.547 37.483 38.000 0.051 0.000 1.051 223 I HN 0.238 nan 8.210 nan 0.000 0.409 224 A N 0.592 123.426 122.820 0.024 0.000 2.024 224 A HA -0.215 4.105 4.320 -0.000 0.000 0.220 224 A C 2.245 179.840 177.584 0.018 0.000 1.164 224 A CA 1.643 53.693 52.037 0.022 0.000 0.643 224 A CB -0.396 18.611 19.000 0.012 0.000 0.806 224 A HN 0.381 nan 8.150 nan 0.000 0.451 225 K N -1.094 119.317 120.400 0.017 0.000 2.314 225 K HA 0.076 4.396 4.320 -0.000 0.000 0.198 225 K C 0.885 177.498 176.600 0.022 0.000 1.045 225 K CA 0.860 57.157 56.287 0.016 0.000 0.988 225 K CB 0.099 32.606 32.500 0.011 0.000 0.783 225 K HN 0.435 nan 8.250 nan 0.000 0.484 226 N N 0.046 118.763 118.700 0.029 0.000 2.297 226 N HA -0.015 4.725 4.740 -0.000 0.000 0.208 226 N C 1.486 177.016 175.510 0.034 0.000 1.176 226 N CA 0.093 53.164 53.050 0.034 0.000 0.882 226 N CB 0.329 38.843 38.487 0.045 0.000 1.134 226 N HN -0.027 nan 8.380 nan 0.000 0.489 227 L N 2.805 124.049 121.223 0.035 0.000 1.990 227 L HA -0.124 4.216 4.340 -0.000 0.000 0.213 227 L C 2.210 179.094 176.870 0.024 0.000 1.072 227 L CA 1.952 56.811 54.840 0.032 0.000 0.755 227 L CB -0.548 41.531 42.059 0.032 0.000 0.889 227 L HN -0.095 nan 8.230 nan 0.000 0.432 228 K N -0.837 119.576 120.400 0.020 0.000 2.063 228 K HA -0.150 4.169 4.320 -0.000 0.000 0.208 228 K C 1.991 178.601 176.600 0.016 0.000 1.048 228 K CA 2.060 58.356 56.287 0.015 0.000 0.928 228 K CB -0.643 31.865 32.500 0.014 0.000 0.713 228 K HN 0.484 nan 8.250 nan 0.000 0.442 229 T N 0.815 115.380 114.554 0.018 0.000 2.746 229 T HA -0.111 4.239 4.350 -0.000 0.000 0.267 229 T C 1.860 176.572 174.700 0.020 0.000 1.039 229 T CA 1.517 63.628 62.100 0.018 0.000 1.142 229 T CB -0.243 68.637 68.868 0.020 0.000 0.866 229 T HN 0.355 nan 8.240 nan 0.000 0.444 230 A N 0.316 123.150 122.820 0.023 0.000 1.972 230 A HA -0.093 4.227 4.320 -0.000 0.000 0.219 230 A C 2.659 180.254 177.584 0.019 0.000 1.169 230 A CA 1.307 53.359 52.037 0.024 0.000 0.635 230 A CB -1.184 17.834 19.000 0.030 0.000 0.810 230 A HN 0.627 nan 8.150 nan 0.000 0.446 231 C N -0.519 118.791 119.300 0.016 0.000 2.476 231 C HA -0.040 4.420 4.460 -0.000 0.000 0.278 231 C C 2.315 177.312 174.990 0.011 0.000 1.274 231 C CA 0.899 59.924 59.018 0.012 0.000 1.713 231 C CB -0.997 26.748 27.740 0.009 0.000 2.039 231 C HN 0.606 nan 8.230 nan 0.000 0.484 232 D N 0.422 120.829 120.400 0.012 0.000 2.178 232 D HA -0.060 4.580 4.640 -0.000 0.000 0.201 232 D C 0.630 176.938 176.300 0.012 0.000 0.980 232 D CA 1.490 55.497 54.000 0.011 0.000 0.842 232 D CB -0.366 40.441 40.800 0.010 0.000 0.948 232 D HN 0.515 nan 8.370 nan 0.000 0.472 233 N N -0.881 117.828 118.700 0.014 0.000 2.621 233 N HA 0.215 4.954 4.740 -0.000 0.000 0.271 233 N C 0.635 176.156 175.510 0.018 0.000 1.181 233 N CA -0.228 52.832 53.050 0.016 0.000 0.805 233 N CB 1.230 39.726 38.487 0.015 0.000 1.351 233 N HN -0.120 nan 8.380 nan 0.000 0.539 234 G N 1.520 110.331 108.800 0.019 0.000 2.559 234 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.216 234 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.216 234 G C 1.140 176.054 174.900 0.023 0.000 1.126 234 G CA 0.588 45.700 45.100 0.021 0.000 0.778 234 G HN 0.418 nan 8.290 nan 0.000 0.543 235 K N 0.408 120.821 120.400 0.022 0.000 2.459 235 K HA 0.068 4.387 4.320 -0.000 0.000 0.193 235 K C 0.558 177.172 176.600 0.022 0.000 1.030 235 K CA -0.160 56.141 56.287 0.022 0.000 1.026 235 K CB 0.224 32.736 32.500 0.020 0.000 0.809 235 K HN 0.125 nan 8.250 nan 0.000 0.504 236 D N 0.741 121.154 120.400 0.023 0.000 2.348 236 D HA -0.031 4.608 4.640 -0.000 0.000 0.259 236 D C 0.902 177.219 176.300 0.028 0.000 1.296 236 D CA 0.121 54.136 54.000 0.024 0.000 0.931 236 D CB 0.504 41.318 40.800 0.023 0.000 1.067 236 D HN -0.109 nan 8.370 nan 0.000 0.503 237 M N 4.624 124.241 119.600 0.028 0.000 2.086 237 M HA -0.071 4.409 4.480 -0.000 0.000 0.261 237 M C -0.774 175.550 176.300 0.040 0.000 1.067 237 M CA 1.220 56.539 55.300 0.032 0.000 1.116 237 M CB -2.013 30.604 32.600 0.029 0.000 1.348 237 M HN 0.294 nan 8.290 nan 0.000 0.407 238 P HA -0.120 nan 4.420 nan 0.000 0.215 238 P C 1.346 178.679 177.300 0.055 0.000 1.157 238 P CA 2.169 65.298 63.100 0.047 0.000 0.874 238 P CB -0.196 31.526 31.700 0.035 0.000 0.790 239 A N -0.304 122.543 122.820 0.045 0.000 1.883 239 A HA -0.233 4.087 4.320 -0.000 0.000 0.217 239 A C 2.253 179.870 177.584 0.055 0.000 1.186 239 A CA 1.593 53.657 52.037 0.047 0.000 0.624 239 A CB -1.003 18.018 19.000 0.036 0.000 0.822 239 A HN -0.009 nan 8.150 nan 0.000 0.444 240 R N -0.335 120.194 120.500 0.048 0.000 2.083 240 R HA -0.163 4.177 4.340 -0.000 0.000 0.237 240 R C 2.102 178.436 176.300 0.057 0.000 1.137 240 R CA 1.723 57.851 56.100 0.047 0.000 0.951 240 R CB -0.936 29.386 30.300 0.036 0.000 0.851 240 R HN 0.849 nan 8.270 nan 0.000 0.434 241 E N 0.317 120.557 120.200 0.067 0.000 2.110 241 E HA -0.124 4.226 4.350 -0.000 0.000 0.193 241 E C 1.838 178.546 176.600 0.180 0.000 0.988 241 E CA 1.170 57.624 56.400 0.090 0.000 0.804 241 E CB -0.008 29.762 29.700 0.116 0.000 0.745 241 E HN 0.321 nan 8.360 nan 0.000 0.458 242 A N 0.702 123.622 122.820 0.167 0.000 1.930 242 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 242 A C 2.133 179.820 177.584 0.172 0.000 1.175 242 A CA 1.330 53.478 52.037 0.185 0.000 0.627 242 A CB -0.338 18.726 19.000 0.106 0.000 0.815 242 A HN 0.273 nan 8.150 nan 0.000 0.443 243 M N -0.369 119.303 119.600 0.121 0.000 2.229 243 M HA -0.060 4.419 4.480 -0.000 0.000 0.264 243 M C 2.442 178.817 176.300 0.125 0.000 1.063 243 M CA 1.356 56.722 55.300 0.111 0.000 1.114 243 M CB -1.466 31.182 32.600 0.080 0.000 1.387 243 M HN 0.496 nan 8.290 nan 0.000 0.420 244 A N -0.947 121.931 122.820 0.096 0.000 1.873 244 A HA -0.185 4.135 4.320 -0.000 0.000 0.215 244 A C 1.998 179.628 177.584 0.076 0.000 1.186 244 A CA 1.343 53.409 52.037 0.048 0.000 0.616 244 A CB -0.989 17.975 19.000 -0.061 0.000 0.823 244 A HN 0.405 nan 8.150 nan 0.000 0.442 245 Y N -0.024 120.333 120.300 0.095 0.000 2.181 245 Y HA -0.089 4.461 4.550 0.000 0.000 0.288 245 Y C 2.947 178.956 175.900 0.181 0.000 1.146 245 Y CA 0.946 59.112 58.100 0.111 0.000 1.164 245 Y CB -0.590 37.905 38.460 0.058 0.000 0.982 245 Y HN 0.332 nan 8.280 nan 0.000 0.515 246 A N 0.451 123.453 122.820 0.304 0.000 1.883 246 A HA -0.326 3.993 4.320 -0.000 0.000 0.217 246 A C 2.138 179.865 177.584 0.238 0.000 1.186 246 A CA 2.208 54.382 52.037 0.228 0.000 0.624 246 A CB -0.920 18.176 19.000 0.160 0.000 0.822 246 A HN 0.589 nan 8.150 nan 0.000 0.444 247 Q N -1.710 118.232 119.800 0.236 0.000 2.167 247 Q HA -0.091 4.249 4.340 -0.000 0.000 0.202 247 Q C 1.698 177.871 176.000 0.287 0.000 0.970 247 Q CA 1.874 57.830 55.803 0.254 0.000 0.855 247 Q CB -0.797 28.076 28.738 0.225 0.000 0.911 247 Q HN 0.555 nan 8.270 nan 0.000 0.438 248 F N 0.777 120.818 119.950 0.152 0.000 2.113 248 F HA 0.013 4.540 4.527 -0.000 0.000 0.297 248 F C 1.677 177.570 175.800 0.155 0.000 1.103 248 F CA 1.182 59.259 58.000 0.128 0.000 1.248 248 F CB -0.069 38.981 39.000 0.084 0.000 0.999 248 F HN 0.081 nan 8.300 nan 0.000 0.475 249 L N -0.088 121.362 121.223 0.378 0.000 2.079 249 L HA -0.246 4.094 4.340 -0.000 0.000 0.210 249 L C 2.719 179.698 176.870 0.182 0.000 1.081 249 L CA 1.238 56.240 54.840 0.271 0.000 0.752 249 L CB -1.010 41.202 42.059 0.256 0.000 0.896 249 L HN 0.257 nan 8.230 nan 0.000 0.433 250 A N -0.078 122.871 122.820 0.215 0.000 1.933 250 A HA -0.112 4.208 4.320 -0.000 0.000 0.218 250 A C 2.390 180.168 177.584 0.323 0.000 1.175 250 A CA 1.637 53.840 52.037 0.277 0.000 0.628 250 A CB -1.145 18.058 19.000 0.340 0.000 0.814 250 A HN 0.448 nan 8.150 nan 0.000 0.444 251 G N -0.793 108.113 108.800 0.176 0.000 2.408 251 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.217 251 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.217 251 G C 1.609 176.277 174.900 -0.385 0.000 1.150 251 G CA 1.028 46.055 45.100 -0.122 0.000 0.776 251 G HN 0.453 nan 8.290 nan 0.000 0.542 252 M N 0.750 120.187 119.600 -0.271 0.000 2.149 252 M HA -0.050 4.430 4.480 -0.000 0.000 0.261 252 M C 2.949 179.217 176.300 -0.053 0.000 1.064 252 M CA 1.450 56.649 55.300 -0.168 0.000 1.102 252 M CB -0.156 32.522 32.600 0.130 0.000 1.369 252 M HN 0.349 nan 8.290 nan 0.000 0.408 253 A N 0.367 123.223 122.820 0.060 0.000 1.855 253 A HA -0.126 4.194 4.320 -0.000 0.000 0.213 253 A C 1.883 179.537 177.584 0.116 0.000 1.195 253 A CA 1.297 53.419 52.037 0.142 0.000 0.610 253 A CB -0.941 18.184 19.000 0.209 0.000 0.837 253 A HN 0.615 nan 8.150 nan 0.000 0.444 254 F N 0.993 120.951 119.950 0.013 0.000 2.367 254 F HA -0.003 4.524 4.527 -0.000 0.000 0.298 254 F C 1.517 177.355 175.800 0.063 0.000 1.094 254 F CA 1.396 59.408 58.000 0.020 0.000 1.409 254 F CB -0.604 38.364 39.000 -0.054 0.000 1.064 254 F HN 0.239 nan 8.300 nan 0.000 0.528 255 N N 0.856 119.046 118.700 -0.851 0.000 2.364 255 N HA -0.186 4.554 4.740 -0.000 0.000 0.183 255 N C 1.193 176.432 175.510 -0.451 0.000 1.022 255 N CA 1.686 54.199 53.050 -0.895 0.000 0.883 255 N CB -0.386 37.502 38.487 -0.998 0.000 0.965 255 N HN 0.419 nan 8.380 nan 0.000 0.438 256 N N -0.940 117.606 118.700 -0.256 0.000 2.463 256 N HA 0.143 4.882 4.740 -0.000 0.000 0.183 256 N C 0.749 176.293 175.510 0.056 0.000 1.064 256 N CA 0.773 53.762 53.050 -0.102 0.000 0.879 256 N CB 0.135 38.503 38.487 -0.198 0.000 1.148 256 N HN 0.258 nan 8.380 nan 0.000 0.451 257 A N 0.286 123.164 122.820 0.096 0.000 2.267 257 A HA 0.345 4.665 4.320 -0.000 0.000 0.213 257 A C 0.786 178.464 177.584 0.156 0.000 1.192 257 A CA 0.212 52.322 52.037 0.122 0.000 0.851 257 A CB 0.250 19.320 19.000 0.117 0.000 0.881 257 A HN 0.125 nan 8.150 nan 0.000 0.494 258 S N -2.577 113.258 115.700 0.224 0.000 3.697 258 S HA -0.151 4.319 4.470 -0.000 0.000 0.638 258 S C 0.134 174.861 174.600 0.211 0.000 2.176 258 S CA 0.731 59.092 58.200 0.268 0.000 2.349 258 S CB -1.273 62.038 63.200 0.185 0.000 0.329 258 S HN 0.651 nan 8.310 nan 0.000 1.794 259 L N 0.383 121.675 121.223 0.114 0.000 2.790 259 L HA 0.869 5.209 4.340 -0.000 0.000 0.219 259 L C 1.421 178.340 176.870 0.081 0.000 2.006 259 L CA -0.077 54.789 54.840 0.042 0.000 2.500 259 L CB 0.316 42.270 42.059 -0.175 0.000 2.732 259 L HN 0.946 nan 8.230 nan 0.000 0.605 260 G N -2.561 106.300 108.800 0.100 0.000 2.793 260 G HA2 0.189 4.148 3.960 -0.000 0.000 0.248 260 G HA3 0.189 4.148 3.960 -0.000 0.000 0.248 260 G C -0.618 174.436 174.900 0.257 0.000 1.198 260 G CA -0.245 44.955 45.100 0.167 0.000 0.865 260 G HN 0.190 nan 8.290 nan 0.000 0.534 261 Y N 0.278 120.589 120.300 0.017 0.000 2.352 261 Y HA -0.013 4.537 4.550 0.000 0.000 0.292 261 Y C 3.079 178.916 175.900 -0.105 0.000 1.136 261 Y CA 0.958 59.029 58.100 -0.048 0.000 1.227 261 Y CB -0.615 37.806 38.460 -0.065 0.000 0.991 261 Y HN 0.077 nan 8.280 nan 0.000 0.545 262 V N -0.804 119.165 119.914 0.092 0.000 2.295 262 V HA -0.310 3.810 4.120 -0.000 0.000 0.246 262 V C 1.995 177.995 176.094 -0.157 0.000 1.049 262 V CA 2.322 64.595 62.300 -0.044 0.000 1.024 262 V CB -0.683 31.136 31.823 -0.006 0.000 0.648 262 V HN 0.328 nan 8.190 nan 0.000 0.447 263 H N 0.007 118.965 119.070 -0.187 0.000 2.436 263 H HA 0.173 4.729 4.556 -0.000 0.000 0.294 263 H C 2.239 177.282 175.328 -0.475 0.000 1.048 263 H CA 1.204 57.010 56.048 -0.404 0.000 1.353 263 H CB -0.461 29.041 29.762 -0.434 0.000 1.414 263 H HN 0.405 nan 8.280 nan 0.000 0.536 264 A N 0.547 123.288 122.820 -0.132 0.000 1.908 264 A HA -0.235 4.084 4.320 -0.000 0.000 0.218 264 A C 2.227 179.762 177.584 -0.082 0.000 1.181 264 A CA 2.054 54.034 52.037 -0.095 0.000 0.627 264 A CB -0.548 18.384 19.000 -0.114 0.000 0.818 264 A HN 0.335 nan 8.150 nan 0.000 0.445 265 M N -0.983 118.523 119.600 -0.157 0.000 2.193 265 M HA 0.026 4.505 4.480 -0.000 0.000 0.265 265 M C 2.500 178.838 176.300 0.062 0.000 1.071 265 M CA 1.151 56.392 55.300 -0.097 0.000 1.140 265 M CB -0.256 32.006 32.600 -0.563 0.000 1.369 265 M HN 0.421 nan 8.290 nan 0.000 0.423 266 A N -0.447 122.318 122.820 -0.090 0.000 1.972 266 A HA -0.185 4.135 4.320 -0.000 0.000 0.219 266 A C 1.700 179.337 177.584 0.089 0.000 1.169 266 A CA 1.511 53.506 52.037 -0.070 0.000 0.635 266 A CB -1.319 17.495 19.000 -0.311 0.000 0.810 266 A HN 0.570 nan 8.150 nan 0.000 0.446 267 H N -0.984 118.111 119.070 0.042 0.000 2.489 267 H HA -0.101 4.455 4.556 -0.000 0.000 0.293 267 H C 2.018 177.402 175.328 0.094 0.000 1.066 267 H CA 0.935 57.043 56.048 0.100 0.000 1.305 267 H CB 0.297 30.126 29.762 0.111 0.000 1.386 267 H HN 0.501 nan 8.280 nan 0.000 0.551 268 Q N 0.406 120.342 119.800 0.226 0.000 2.165 268 Q HA -0.017 4.323 4.340 -0.000 0.000 0.197 268 Q C 2.540 178.606 176.000 0.110 0.000 0.952 268 Q CA 0.367 56.262 55.803 0.153 0.000 0.848 268 Q CB -0.252 28.579 28.738 0.155 0.000 0.931 268 Q HN 0.481 nan 8.270 nan 0.000 0.470 269 L N 0.336 121.654 121.223 0.157 0.000 2.042 269 L HA -0.157 4.183 4.340 -0.000 0.000 0.210 269 L C 2.278 179.275 176.870 0.212 0.000 1.076 269 L CA 1.504 56.466 54.840 0.203 0.000 0.749 269 L CB -0.779 41.416 42.059 0.227 0.000 0.893 269 L HN 0.310 nan 8.230 nan 0.000 0.432 270 G N -0.833 108.069 108.800 0.169 0.000 2.395 270 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.214 270 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.214 270 G C 1.406 176.380 174.900 0.123 0.000 1.177 270 G CA 0.521 45.712 45.100 0.153 0.000 0.794 270 G HN 0.472 nan 8.290 nan 0.000 0.532 271 G N -1.336 107.531 108.800 0.112 0.000 3.186 271 G HA2 0.200 4.160 3.960 -0.000 0.000 0.214 271 G HA3 0.200 4.160 3.960 -0.000 0.000 0.214 271 G C 0.682 175.623 174.900 0.068 0.000 1.222 271 G CA 0.629 45.775 45.100 0.076 0.000 0.921 271 G HN 0.451 nan 8.290 nan 0.000 0.504 272 Y N -1.748 118.478 120.300 -0.123 0.000 3.147 272 Y HA 0.249 4.800 4.550 0.001 0.000 0.219 272 Y C 1.229 176.959 175.900 -0.284 0.000 1.021 272 Y CA -0.085 57.836 58.100 -0.299 0.000 1.440 272 Y CB 0.507 38.656 38.460 -0.517 0.000 1.472 272 Y HN 0.065 nan 8.280 nan 0.000 0.408 273 Y N 1.912 122.342 120.300 0.217 0.000 2.461 273 Y HA 0.235 4.785 4.550 -0.001 0.000 0.277 273 Y C 0.390 176.319 175.900 0.048 0.000 1.182 273 Y CA -0.171 57.998 58.100 0.116 0.000 1.276 273 Y CB -0.560 37.976 38.460 0.127 0.000 1.087 273 Y HN 0.185 nan 8.280 nan 0.000 0.519 274 N N 0.879 119.665 118.700 0.144 0.000 2.725 274 N HA -0.210 4.530 4.740 -0.000 0.000 0.251 274 N C -0.742 174.834 175.510 0.111 0.000 1.031 274 N CA 0.649 53.759 53.050 0.100 0.000 0.720 274 N CB -1.304 37.222 38.487 0.065 0.000 0.930 274 N HN 0.366 nan 8.380 nan 0.000 0.543 275 L N 0.172 121.478 121.223 0.138 0.000 2.399 275 L HA 0.449 4.789 4.340 -0.000 0.000 0.265 275 L C -1.651 175.271 176.870 0.086 0.000 1.089 275 L CA -1.736 53.166 54.840 0.103 0.000 0.802 275 L CB 0.525 42.651 42.059 0.111 0.000 1.180 275 L HN -0.180 nan 8.230 nan 0.000 0.454 276 P HA -0.008 nan 4.420 nan 0.000 0.268 276 P C 0.081 177.430 177.300 0.081 0.000 1.204 276 P CA 0.105 63.245 63.100 0.067 0.000 0.768 276 P CB 0.528 32.249 31.700 0.035 0.000 0.842 277 H N 3.315 122.405 119.070 0.034 0.000 2.289 277 H HA -0.181 4.375 4.556 -0.001 0.000 0.296 277 H C 2.093 177.418 175.328 -0.005 0.000 1.091 277 H CA 2.743 58.817 56.048 0.043 0.000 1.274 277 H CB -0.702 29.109 29.762 0.081 0.000 1.364 277 H HN 0.536 nan 8.280 nan 0.000 0.490 278 G N -0.010 108.815 108.800 0.042 0.000 2.491 278 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.218 278 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.218 278 G C 1.868 176.701 174.900 -0.112 0.000 1.180 278 G CA 2.237 47.309 45.100 -0.047 0.000 0.774 278 G HN 0.542 nan 8.290 nan 0.000 0.562 279 V N -1.304 118.568 119.914 -0.070 0.000 2.427 279 V HA -0.149 3.971 4.120 -0.000 0.000 0.248 279 V C 2.707 178.739 176.094 -0.104 0.000 1.051 279 V CA 1.619 63.874 62.300 -0.074 0.000 1.048 279 V CB -1.344 30.453 31.823 -0.044 0.000 0.666 279 V HN 0.377 nan 8.190 nan 0.000 0.456 280 C N 1.281 120.510 119.300 -0.118 0.000 2.432 280 C HA -0.121 4.339 4.460 -0.000 0.000 0.277 280 C C 2.745 177.620 174.990 -0.191 0.000 1.249 280 C CA 1.985 60.928 59.018 -0.124 0.000 1.725 280 C CB -1.765 25.919 27.740 -0.093 0.000 2.028 280 C HN 0.715 nan 8.230 nan 0.000 0.477 281 N N 1.018 119.532 118.700 -0.310 0.000 2.142 281 N HA -0.041 4.699 4.740 -0.000 0.000 0.186 281 N C 1.879 177.257 175.510 -0.220 0.000 1.023 281 N CA 1.350 54.188 53.050 -0.354 0.000 0.852 281 N CB -0.303 37.848 38.487 -0.559 0.000 0.998 281 N HN 0.494 nan 8.380 nan 0.000 0.424 282 A N 0.625 123.338 122.820 -0.179 0.000 1.892 282 A HA -0.189 4.130 4.320 -0.000 0.000 0.218 282 A C 2.357 179.877 177.584 -0.107 0.000 1.188 282 A CA 2.215 54.178 52.037 -0.123 0.000 0.631 282 A CB -1.183 17.760 19.000 -0.094 0.000 0.822 282 A HN 0.244 nan 8.150 nan 0.000 0.447 283 V N -3.357 116.501 119.914 -0.094 0.000 2.591 283 V HA -0.066 4.054 4.120 -0.000 0.000 0.249 283 V C 2.187 178.273 176.094 -0.014 0.000 1.053 283 V CA 1.635 63.900 62.300 -0.058 0.000 1.068 283 V CB -0.781 31.009 31.823 -0.054 0.000 0.689 283 V HN 0.241 nan 8.190 nan 0.000 0.462 284 L N -0.432 120.759 121.223 -0.053 0.000 2.131 284 L HA 0.113 4.453 4.340 -0.000 0.000 0.206 284 L C 2.258 179.090 176.870 -0.063 0.000 1.087 284 L CA 1.649 56.469 54.840 -0.033 0.000 0.767 284 L CB -1.066 40.913 42.059 -0.133 0.000 0.917 284 L HN 0.406 nan 8.230 nan 0.000 0.441 285 L N 1.411 122.558 121.223 -0.127 0.000 1.987 285 L HA -0.235 4.105 4.340 -0.000 0.000 0.230 285 L C -0.511 176.228 176.870 -0.219 0.000 1.089 285 L CA 2.726 57.465 54.840 -0.169 0.000 0.802 285 L CB -1.969 39.978 42.059 -0.187 0.000 0.905 285 L HN 0.225 nan 8.230 nan 0.000 0.441 286 P HA -0.209 nan 4.420 nan 0.000 0.218 286 P C 1.242 178.366 177.300 -0.293 0.000 1.148 286 P CA 1.953 64.856 63.100 -0.329 0.000 0.822 286 P CB -0.505 30.969 31.700 -0.376 0.000 0.784 287 H N -0.621 118.393 119.070 -0.092 0.000 2.395 287 H HA 0.011 4.567 4.556 -0.000 0.000 0.299 287 H C 2.120 177.427 175.328 -0.036 0.000 1.070 287 H CA 0.963 56.976 56.048 -0.059 0.000 1.356 287 H CB -0.702 29.015 29.762 -0.074 0.000 1.401 287 H HN 0.033 nan 8.280 nan 0.000 0.524 288 V N 1.327 121.265 119.914 0.040 0.000 2.488 288 V HA -0.158 3.962 4.120 -0.000 0.000 0.246 288 V C 2.772 178.908 176.094 0.070 0.000 1.046 288 V CA 0.766 63.098 62.300 0.054 0.000 1.053 288 V CB -0.491 31.338 31.823 0.010 0.000 0.679 288 V HN 0.230 nan 8.190 nan 0.000 0.458 289 L N 0.399 121.596 121.223 -0.044 0.000 2.012 289 L HA -0.192 4.148 4.340 -0.000 0.000 0.210 289 L C 2.774 179.636 176.870 -0.014 0.000 1.073 289 L CA 1.782 56.575 54.840 -0.079 0.000 0.748 289 L CB -0.849 41.060 42.059 -0.250 0.000 0.891 289 L HN 0.380 nan 8.230 nan 0.000 0.431 290 A N -0.843 121.975 122.820 -0.003 0.000 1.933 290 A HA -0.284 4.036 4.320 -0.000 0.000 0.218 290 A C 2.174 179.802 177.584 0.073 0.000 1.175 290 A CA 1.536 53.589 52.037 0.026 0.000 0.628 290 A CB -0.835 18.184 19.000 0.032 0.000 0.814 290 A HN 0.487 nan 8.150 nan 0.000 0.444 291 Y N 1.369 121.662 120.300 -0.012 0.000 2.145 291 Y HA -0.194 4.356 4.550 0.000 0.000 0.286 291 Y C 1.982 177.864 175.900 -0.030 0.000 1.145 291 Y CA 2.195 60.291 58.100 -0.007 0.000 1.148 291 Y CB -0.204 38.261 38.460 0.009 0.000 0.981 291 Y HN 0.322 nan 8.280 nan 0.000 0.507 292 N N 0.382 119.091 118.700 0.014 0.000 2.457 292 N HA -0.042 4.697 4.740 -0.000 0.000 0.180 292 N C 1.850 177.314 175.510 -0.077 0.000 1.050 292 N CA 0.940 53.937 53.050 -0.088 0.000 0.906 292 N CB -0.545 37.944 38.487 0.003 0.000 0.968 292 N HN 0.502 nan 8.380 nan 0.000 0.445 293 A N 0.834 123.630 122.820 -0.040 0.000 2.032 293 A HA -0.190 4.130 4.320 -0.000 0.000 0.221 293 A C 2.333 179.890 177.584 -0.045 0.000 1.165 293 A CA 1.947 53.971 52.037 -0.022 0.000 0.645 293 A CB -0.697 18.297 19.000 -0.010 0.000 0.807 293 A HN 0.445 nan 8.150 nan 0.000 0.453 294 S N -1.081 114.564 115.700 -0.092 0.000 2.447 294 S HA -0.037 4.433 4.470 -0.000 0.000 0.233 294 S C 1.489 176.037 174.600 -0.086 0.000 1.006 294 S CA 1.416 59.560 58.200 -0.094 0.000 0.957 294 S CB -0.289 62.829 63.200 -0.137 0.000 0.773 294 S HN 0.286 nan 8.310 nan 0.000 0.507 295 V N 1.057 120.913 119.914 -0.097 0.000 3.048 295 V HA 0.214 4.334 4.120 -0.000 0.000 0.241 295 V C 1.506 177.575 176.094 -0.042 0.000 1.129 295 V CA 0.817 63.071 62.300 -0.077 0.000 1.128 295 V CB 0.738 32.499 31.823 -0.103 0.000 0.849 295 V HN 0.609 nan 8.190 nan 0.000 0.475 296 V N -2.197 117.702 119.914 -0.025 0.000 2.854 296 V HA 0.656 4.776 4.120 -0.000 0.000 0.366 296 V C 1.574 177.696 176.094 0.046 0.000 1.322 296 V CA 0.252 62.560 62.300 0.013 0.000 1.243 296 V CB -0.176 31.665 31.823 0.029 0.000 1.337 296 V HN 0.178 nan 8.190 nan 0.000 0.585 297 A N 1.755 124.591 122.820 0.027 0.000 1.917 297 A HA -0.019 4.301 4.320 -0.000 0.000 0.219 297 A C 2.268 179.890 177.584 0.064 0.000 1.182 297 A CA 2.399 54.461 52.037 0.041 0.000 0.633 297 A CB -1.093 17.919 19.000 0.019 0.000 0.819 297 A HN 0.916 nan 8.150 nan 0.000 0.448 298 G N -0.808 108.025 108.800 0.056 0.000 2.418 298 G HA2 -0.230 3.729 3.960 -0.000 0.000 0.217 298 G HA3 -0.230 3.729 3.960 -0.000 0.000 0.217 298 G C 1.778 176.749 174.900 0.118 0.000 1.158 298 G CA 0.915 46.056 45.100 0.068 0.000 0.771 298 G HN 0.580 nan 8.290 nan 0.000 0.545 299 R N -0.340 120.250 120.500 0.150 0.000 2.115 299 R HA 0.195 4.534 4.340 -0.000 0.000 0.226 299 R C 2.573 179.071 176.300 0.330 0.000 1.100 299 R CA 0.379 56.663 56.100 0.307 0.000 0.980 299 R CB -0.327 30.090 30.300 0.194 0.000 0.875 299 R HN 0.317 nan 8.270 nan 0.000 0.445 300 L N 0.865 122.231 121.223 0.237 0.000 2.131 300 L HA -0.173 4.167 4.340 -0.000 0.000 0.210 300 L C 2.610 179.585 176.870 0.176 0.000 1.092 300 L CA 1.303 56.298 54.840 0.259 0.000 0.759 300 L CB -0.393 41.791 42.059 0.208 0.000 0.903 300 L HN 0.186 nan 8.230 nan 0.000 0.435 301 K N 0.140 120.611 120.400 0.119 0.000 2.097 301 K HA -0.181 4.139 4.320 -0.000 0.000 0.205 301 K C 1.544 178.163 176.600 0.031 0.000 1.050 301 K CA 1.402 57.732 56.287 0.072 0.000 0.938 301 K CB 0.065 32.599 32.500 0.057 0.000 0.718 301 K HN 0.229 nan 8.250 nan 0.000 0.442 302 D N 0.608 121.029 120.400 0.034 0.000 2.104 302 D HA -0.159 4.481 4.640 -0.000 0.000 0.194 302 D C 1.976 178.151 176.300 -0.209 0.000 0.994 302 D CA 1.237 55.203 54.000 -0.055 0.000 0.830 302 D CB -0.251 40.549 40.800 -0.000 0.000 0.959 302 D HN 0.058 nan 8.370 nan 0.000 0.452 303 V N 1.078 120.822 119.914 -0.284 0.000 2.295 303 V HA -0.166 3.954 4.120 -0.000 0.000 0.246 303 V C 2.613 178.585 176.094 -0.204 0.000 1.049 303 V CA 2.012 64.064 62.300 -0.413 0.000 1.024 303 V CB -1.156 30.278 31.823 -0.648 0.000 0.648 303 V HN 0.236 nan 8.190 nan 0.000 0.447 304 G N 0.021 108.792 108.800 -0.048 0.000 2.469 304 G HA2 -0.230 3.729 3.960 -0.000 0.000 0.219 304 G HA3 -0.230 3.729 3.960 -0.000 0.000 0.219 304 G C 1.662 176.547 174.900 -0.025 0.000 1.150 304 G CA 1.369 46.476 45.100 0.013 0.000 0.763 304 G HN 0.394 nan 8.290 nan 0.000 0.561 305 V N 1.469 121.357 119.914 -0.042 0.000 2.343 305 V HA -0.111 4.009 4.120 -0.000 0.000 0.247 305 V C 3.309 179.367 176.094 -0.060 0.000 1.051 305 V CA 1.956 64.231 62.300 -0.041 0.000 1.036 305 V CB -0.834 30.967 31.823 -0.036 0.000 0.654 305 V HN 0.482 nan 8.190 nan 0.000 0.451 306 A N -0.703 122.055 122.820 -0.104 0.000 1.972 306 A HA -0.169 4.151 4.320 -0.000 0.000 0.219 306 A C 2.131 179.665 177.584 -0.084 0.000 1.169 306 A CA 1.811 53.781 52.037 -0.111 0.000 0.635 306 A CB -0.511 18.380 19.000 -0.182 0.000 0.810 306 A HN 0.525 nan 8.150 nan 0.000 0.446 307 M N -1.189 118.365 119.600 -0.078 0.000 2.659 307 M HA 0.126 4.606 4.480 -0.000 0.000 0.243 307 M C 1.324 177.613 176.300 -0.019 0.000 1.111 307 M CA 0.814 56.090 55.300 -0.041 0.000 1.070 307 M CB 0.091 32.681 32.600 -0.016 0.000 1.525 307 M HN 0.634 nan 8.290 nan 0.000 0.517 308 G N 0.792 109.578 108.800 -0.023 0.000 2.141 308 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.242 308 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.242 308 G C -0.225 174.672 174.900 -0.005 0.000 0.982 308 G CA -0.490 44.602 45.100 -0.013 0.000 0.662 308 G HN 0.274 nan 8.290 nan 0.000 0.527 309 L N 1.098 122.320 121.223 -0.002 0.000 2.426 309 L HA 0.380 4.719 4.340 -0.000 0.000 0.271 309 L C 0.341 177.212 176.870 0.003 0.000 1.169 309 L CA 0.138 54.981 54.840 0.005 0.000 0.836 309 L CB 0.625 42.693 42.059 0.014 0.000 1.112 309 L HN 0.196 nan 8.230 nan 0.000 0.465 310 D N 3.583 123.986 120.400 0.004 0.000 2.619 310 D HA 0.195 4.835 4.640 -0.000 0.000 0.224 310 D C 0.984 177.287 176.300 0.005 0.000 1.133 310 D CA 0.273 54.275 54.000 0.003 0.000 1.017 310 D CB -0.116 40.685 40.800 0.003 0.000 1.077 310 D HN 0.539 nan 8.370 nan 0.000 0.503 311 I N -3.306 117.268 120.570 0.006 0.000 4.310 311 I HA 0.393 4.563 4.170 -0.000 0.000 0.328 311 I C 1.629 177.752 176.117 0.008 0.000 1.406 311 I CA -0.459 60.846 61.300 0.009 0.000 1.174 311 I CB 0.512 38.521 38.000 0.014 0.000 1.279 311 I HN 0.088 nan 8.210 nan 0.000 0.471 312 A N 2.345 125.168 122.820 0.005 0.000 1.948 312 A HA -0.180 4.140 4.320 -0.000 0.000 0.220 312 A C 1.727 179.315 177.584 0.007 0.000 1.177 312 A CA 2.095 54.135 52.037 0.005 0.000 0.636 312 A CB -0.718 18.283 19.000 0.001 0.000 0.815 312 A HN 0.602 nan 8.150 nan 0.000 0.449 313 N N -0.336 118.367 118.700 0.006 0.000 2.383 313 N HA 0.188 4.928 4.740 -0.000 0.000 0.192 313 N C 0.018 175.533 175.510 0.007 0.000 1.141 313 N CA 0.206 53.259 53.050 0.006 0.000 0.851 313 N CB 0.017 38.507 38.487 0.004 0.000 0.976 313 N HN 0.456 nan 8.380 nan 0.000 0.465 314 L N -0.315 120.913 121.223 0.009 0.000 2.416 314 L HA 0.448 4.788 4.340 -0.000 0.000 0.262 314 L C 1.298 178.175 176.870 0.012 0.000 1.093 314 L CA -0.928 53.918 54.840 0.010 0.000 0.801 314 L CB 0.789 42.855 42.059 0.011 0.000 1.191 314 L HN -0.023 nan 8.230 nan 0.000 0.459 315 G N -0.580 108.227 108.800 0.011 0.000 2.572 315 G HA2 0.080 4.040 3.960 -0.000 0.000 0.261 315 G HA3 0.080 4.040 3.960 -0.000 0.000 0.261 315 G C 0.239 175.148 174.900 0.016 0.000 1.197 315 G CA -0.357 44.750 45.100 0.012 0.000 0.870 315 G HN 0.713 nan 8.290 nan 0.000 0.548 316 D N -0.283 120.127 120.400 0.018 0.000 2.104 316 D HA -0.138 4.502 4.640 -0.000 0.000 0.194 316 D C 2.103 178.416 176.300 0.022 0.000 0.994 316 D CA 1.129 55.143 54.000 0.024 0.000 0.830 316 D CB 0.031 40.846 40.800 0.025 0.000 0.959 316 D HN 0.568 nan 8.370 nan 0.000 0.452 317 K N 0.847 121.256 120.400 0.014 0.000 2.032 317 K HA -0.187 4.133 4.320 -0.000 0.000 0.209 317 K C 1.907 178.515 176.600 0.012 0.000 1.048 317 K CA 1.360 57.653 56.287 0.010 0.000 0.927 317 K CB 0.064 32.567 32.500 0.005 0.000 0.712 317 K HN 0.129 nan 8.250 nan 0.000 0.441 318 E N -0.674 119.533 120.200 0.012 0.000 2.047 318 E HA -0.121 4.229 4.350 -0.000 0.000 0.191 318 E C 2.062 178.672 176.600 0.016 0.000 0.987 318 E CA 0.998 57.405 56.400 0.011 0.000 0.799 318 E CB -0.222 29.484 29.700 0.009 0.000 0.752 318 E HN 0.540 nan 8.360 nan 0.000 0.449 319 G N 1.390 110.202 108.800 0.020 0.000 2.440 319 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.218 319 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.218 319 G C 1.707 176.630 174.900 0.037 0.000 1.154 319 G CA 1.010 46.126 45.100 0.027 0.000 0.767 319 G HN 0.349 nan 8.290 nan 0.000 0.552 320 A N 0.715 123.559 122.820 0.040 0.000 1.877 320 A HA -0.039 4.281 4.320 -0.000 0.000 0.216 320 A C 2.212 179.813 177.584 0.029 0.000 1.186 320 A CA 2.260 54.327 52.037 0.049 0.000 0.620 320 A CB -0.484 18.542 19.000 0.043 0.000 0.822 320 A HN 0.368 nan 8.150 nan 0.000 0.443 321 E N 0.375 120.584 120.200 0.015 0.000 2.110 321 E HA -0.085 4.265 4.350 -0.000 0.000 0.193 321 E C 1.940 178.541 176.600 0.002 0.000 0.988 321 E CA 1.566 57.968 56.400 0.002 0.000 0.804 321 E CB -0.495 29.206 29.700 0.002 0.000 0.745 321 E HN 0.475 nan 8.360 nan 0.000 0.458 322 A N -0.650 122.177 122.820 0.012 0.000 1.968 322 A HA -0.104 4.216 4.320 -0.000 0.000 0.217 322 A C 2.377 179.973 177.584 0.021 0.000 1.169 322 A CA 1.801 53.846 52.037 0.012 0.000 0.638 322 A CB -0.773 18.236 19.000 0.015 0.000 0.812 322 A HN 0.338 nan 8.150 nan 0.000 0.446 323 T N 0.429 115.006 114.554 0.040 0.000 2.701 323 T HA -0.080 4.269 4.350 -0.000 0.000 0.263 323 T C 1.794 176.515 174.700 0.035 0.000 1.040 323 T CA 1.511 63.658 62.100 0.078 0.000 1.147 323 T CB -0.398 68.558 68.868 0.147 0.000 0.865 323 T HN 0.419 nan 8.240 nan 0.000 0.426 324 I N 1.151 121.709 120.570 -0.020 0.000 2.264 324 I HA -0.219 3.951 4.170 -0.000 0.000 0.248 324 I C 2.787 178.853 176.117 -0.084 0.000 1.111 324 I CA 1.220 62.461 61.300 -0.098 0.000 1.382 324 I CB -0.327 37.614 38.000 -0.100 0.000 1.060 324 I HN 0.202 nan 8.210 nan 0.000 0.418 325 Q N 1.241 121.014 119.800 -0.046 0.000 2.167 325 Q HA -0.111 4.229 4.340 -0.000 0.000 0.202 325 Q C 2.124 178.106 176.000 -0.029 0.000 0.970 325 Q CA 1.983 57.762 55.803 -0.040 0.000 0.855 325 Q CB -0.281 28.444 28.738 -0.022 0.000 0.911 325 Q HN 0.485 nan 8.270 nan 0.000 0.438 326 A N -0.628 122.187 122.820 -0.009 0.000 1.930 326 A HA -0.091 4.229 4.320 -0.000 0.000 0.217 326 A C 2.229 179.815 177.584 0.002 0.000 1.175 326 A CA 1.509 53.551 52.037 0.008 0.000 0.627 326 A CB -0.662 18.359 19.000 0.034 0.000 0.815 326 A HN 0.259 nan 8.150 nan 0.000 0.443 327 V N 0.083 119.986 119.914 -0.017 0.000 2.307 327 V HA -0.257 3.863 4.120 -0.000 0.000 0.245 327 V C 2.621 178.675 176.094 -0.067 0.000 1.045 327 V CA 2.168 64.442 62.300 -0.043 0.000 1.024 327 V CB -0.809 30.929 31.823 -0.141 0.000 0.651 327 V HN 0.540 nan 8.190 nan 0.000 0.449 328 R N 0.112 120.559 120.500 -0.088 0.000 2.091 328 R HA -0.174 4.166 4.340 -0.000 0.000 0.238 328 R C 2.061 178.330 176.300 -0.052 0.000 1.136 328 R CA 1.825 57.872 56.100 -0.088 0.000 0.959 328 R CB -0.531 29.711 30.300 -0.096 0.000 0.856 328 R HN 0.518 nan 8.270 nan 0.000 0.437 329 D N 0.787 121.166 120.400 -0.035 0.000 2.144 329 D HA -0.136 4.504 4.640 -0.000 0.000 0.200 329 D C 1.869 178.160 176.300 -0.014 0.000 0.978 329 D CA 0.780 54.768 54.000 -0.020 0.000 0.833 329 D CB -0.197 40.596 40.800 -0.012 0.000 0.961 329 D HN 0.054 nan 8.370 nan 0.000 0.470 330 L N 1.101 122.317 121.223 -0.011 0.000 2.017 330 L HA -0.052 4.288 4.340 -0.000 0.000 0.208 330 L C 2.130 178.993 176.870 -0.011 0.000 1.073 330 L CA 1.768 56.607 54.840 -0.002 0.000 0.745 330 L CB -0.862 41.204 42.059 0.011 0.000 0.894 330 L HN -0.034 nan 8.230 nan 0.000 0.432 331 A N -0.372 122.434 122.820 -0.024 0.000 1.908 331 A HA -0.127 4.193 4.320 -0.000 0.000 0.218 331 A C 2.456 180.025 177.584 -0.026 0.000 1.181 331 A CA 2.004 54.022 52.037 -0.031 0.000 0.627 331 A CB -1.223 17.746 19.000 -0.051 0.000 0.818 331 A HN 0.600 nan 8.150 nan 0.000 0.445 332 A N 0.296 123.101 122.820 -0.025 0.000 1.898 332 A HA -0.084 4.236 4.320 -0.000 0.000 0.216 332 A C 2.497 180.073 177.584 -0.013 0.000 1.181 332 A CA 2.304 54.330 52.037 -0.019 0.000 0.620 332 A CB -1.053 17.936 19.000 -0.018 0.000 0.819 332 A HN 1.092 nan 8.150 nan 0.000 0.442 333 S N 0.499 116.193 115.700 -0.010 0.000 2.440 333 S HA -0.117 4.353 4.470 -0.000 0.000 0.238 333 S C 1.445 176.043 174.600 -0.004 0.000 1.010 333 S CA 1.312 59.509 58.200 -0.005 0.000 0.972 333 S CB -0.756 62.443 63.200 -0.002 0.000 0.774 333 S HN 0.938 nan 8.310 nan 0.000 0.501 334 I N -3.330 117.236 120.570 -0.006 0.000 3.974 334 I HA 0.613 4.783 4.170 -0.000 0.000 0.334 334 I C 1.099 177.211 176.117 -0.008 0.000 1.437 334 I CA -0.062 61.235 61.300 -0.004 0.000 1.113 334 I CB -0.252 37.746 38.000 -0.002 0.000 1.063 334 I HN 0.311 nan 8.210 nan 0.000 0.400 335 G N 2.273 111.067 108.800 -0.010 0.000 2.149 335 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.235 335 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.235 335 G C -0.005 174.884 174.900 -0.018 0.000 1.018 335 G CA -0.218 44.875 45.100 -0.012 0.000 0.728 335 G HN 0.349 nan 8.290 nan 0.000 0.508 336 I N 1.952 122.508 120.570 -0.022 0.000 2.556 336 I HA 0.206 4.375 4.170 -0.000 0.000 0.284 336 I C -1.015 175.084 176.117 -0.030 0.000 1.114 336 I CA -2.523 58.759 61.300 -0.030 0.000 1.418 336 I CB 0.077 38.054 38.000 -0.038 0.000 1.394 336 I HN 0.030 nan 8.210 nan 0.000 0.552 337 P HA 0.010 nan 4.420 nan 0.000 0.265 337 P C 0.389 177.670 177.300 -0.032 0.000 1.187 337 P CA -0.142 62.938 63.100 -0.034 0.000 0.766 337 P CB 0.658 32.332 31.700 -0.043 0.000 0.820 338 A N 3.264 126.070 122.820 -0.023 0.000 2.070 338 A HA -0.128 4.192 4.320 -0.000 0.000 0.220 338 A C 0.895 178.481 177.584 0.003 0.000 1.159 338 A CA 1.608 53.640 52.037 -0.009 0.000 0.656 338 A CB -0.880 18.118 19.000 -0.002 0.000 0.800 338 A HN 0.858 nan 8.150 nan 0.000 0.453 339 N N -3.921 114.762 118.700 -0.028 0.000 3.308 339 N HA 0.313 5.053 4.740 -0.000 0.000 0.276 339 N C -0.101 175.318 175.510 -0.151 0.000 1.533 339 N CA -0.632 52.384 53.050 -0.058 0.000 0.878 339 N CB 0.015 38.479 38.487 -0.038 0.000 1.566 339 N HN -0.143 nan 8.380 nan 0.000 0.546 340 L N -0.552 120.491 121.223 -0.301 0.000 2.291 340 L HA 0.019 4.359 4.340 -0.000 0.000 0.214 340 L C 1.426 178.048 176.870 -0.413 0.000 1.120 340 L CA 1.092 55.639 54.840 -0.488 0.000 0.799 340 L CB -0.673 40.780 42.059 -1.010 0.000 0.925 340 L HN 0.701 nan 8.230 nan 0.000 0.446 341 T N -0.391 114.023 114.554 -0.234 0.000 2.708 341 T HA -0.180 4.170 4.350 -0.000 0.000 0.266 341 T C 1.732 176.378 174.700 -0.091 0.000 1.037 341 T CA 1.354 63.416 62.100 -0.064 0.000 1.146 341 T CB -0.083 68.806 68.868 0.035 0.000 0.865 341 T HN 0.393 nan 8.240 nan 0.000 0.435 342 E N 0.692 120.840 120.200 -0.087 0.000 2.085 342 E HA -0.085 4.265 4.350 -0.000 0.000 0.194 342 E C 2.091 178.634 176.600 -0.095 0.000 0.994 342 E CA 0.739 57.095 56.400 -0.072 0.000 0.801 342 E CB -0.168 29.499 29.700 -0.056 0.000 0.743 342 E HN 0.236 nan 8.360 nan 0.000 0.453 343 L N -0.444 120.702 121.223 -0.129 0.000 2.349 343 L HA -0.108 4.232 4.340 -0.000 0.000 0.220 343 L C 1.678 178.441 176.870 -0.179 0.000 1.130 343 L CA 1.886 56.646 54.840 -0.133 0.000 0.791 343 L CB -1.209 40.763 42.059 -0.144 0.000 0.918 343 L HN 0.451 nan 8.230 nan 0.000 0.444 344 G N -1.315 107.353 108.800 -0.220 0.000 2.144 344 G HA2 -0.179 3.780 3.960 -0.000 0.000 0.218 344 G HA3 -0.179 3.780 3.960 -0.000 0.000 0.218 344 G C 0.495 175.070 174.900 -0.542 0.000 0.988 344 G CA 0.139 45.077 45.100 -0.269 0.000 0.659 344 G HN 0.647 nan 8.290 nan 0.000 0.522 345 A N 0.039 122.521 122.820 -0.563 0.000 2.407 345 A HA 0.660 4.980 4.320 -0.000 0.000 0.248 345 A C 0.489 178.036 177.584 -0.062 0.000 1.082 345 A CA 0.336 51.960 52.037 -0.688 0.000 0.785 345 A CB 0.437 19.166 19.000 -0.452 0.000 1.020 345 A HN 0.418 nan 8.150 nan 0.000 0.489 346 K N 1.872 122.340 120.400 0.114 0.000 2.323 346 K HA 0.251 4.571 4.320 -0.000 0.000 0.259 346 K C 0.149 176.803 176.600 0.091 0.000 0.947 346 K CA -0.703 55.694 56.287 0.184 0.000 0.819 346 K CB 2.272 34.840 32.500 0.113 0.000 1.109 346 K HN 0.686 nan 8.250 nan 0.000 0.429 347 K N 1.755 121.987 120.400 -0.280 0.000 2.173 347 K HA -0.259 4.061 4.320 -0.000 0.000 0.207 347 K C 1.396 177.830 176.600 -0.278 0.000 1.046 347 K CA 2.004 57.929 56.287 -0.604 0.000 0.929 347 K CB 0.061 32.175 32.500 -0.643 0.000 0.720 347 K HN 0.661 nan 8.250 nan 0.000 0.453 348 E N 0.893 121.002 120.200 -0.151 0.000 2.265 348 E HA -0.193 4.156 4.350 -0.000 0.000 0.196 348 E C 0.861 177.399 176.600 -0.103 0.000 0.996 348 E CA 1.135 57.473 56.400 -0.102 0.000 0.832 348 E CB -0.064 29.606 29.700 -0.049 0.000 0.756 348 E HN 0.342 nan 8.360 nan 0.000 0.491 349 D N 0.920 121.256 120.400 -0.105 0.000 2.354 349 D HA 0.014 4.654 4.640 -0.000 0.000 0.209 349 D C 1.974 178.089 176.300 -0.309 0.000 1.015 349 D CA 0.174 54.045 54.000 -0.215 0.000 0.867 349 D CB 0.510 41.131 40.800 -0.299 0.000 0.933 349 D HN 0.069 nan 8.370 nan 0.000 0.520 350 V N 2.137 121.891 119.914 -0.266 0.000 2.278 350 V HA -0.237 3.883 4.120 -0.000 0.000 0.251 350 V C -0.534 175.394 176.094 -0.276 0.000 1.062 350 V CA 2.006 64.106 62.300 -0.334 0.000 1.038 350 V CB -1.535 30.156 31.823 -0.219 0.000 0.646 350 V HN 0.144 nan 8.190 nan 0.000 0.447 351 P HA -0.171 nan 4.420 nan 0.000 0.216 351 P C 1.892 179.074 177.300 -0.197 0.000 1.153 351 P CA 1.337 64.344 63.100 -0.155 0.000 0.858 351 P CB -0.065 31.561 31.700 -0.123 0.000 0.789 352 L N -1.395 119.685 121.223 -0.239 0.000 2.109 352 L HA -0.057 4.283 4.340 -0.000 0.000 0.207 352 L C 2.141 178.831 176.870 -0.300 0.000 1.086 352 L CA 1.536 56.205 54.840 -0.285 0.000 0.760 352 L CB -1.154 40.784 42.059 -0.201 0.000 0.910 352 L HN -0.137 nan 8.230 nan 0.000 0.437 353 L N -0.672 120.347 121.223 -0.341 0.000 2.046 353 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 353 L C 2.661 179.484 176.870 -0.080 0.000 1.077 353 L CA 1.234 55.880 54.840 -0.324 0.000 0.747 353 L CB -0.949 40.629 42.059 -0.802 0.000 0.896 353 L HN 0.352 nan 8.230 nan 0.000 0.432 354 A N -0.128 122.651 122.820 -0.068 0.000 1.898 354 A HA -0.277 4.043 4.320 -0.000 0.000 0.216 354 A C 1.935 179.498 177.584 -0.035 0.000 1.181 354 A CA 1.987 54.080 52.037 0.092 0.000 0.620 354 A CB -0.683 18.363 19.000 0.077 0.000 0.819 354 A HN 0.457 nan 8.150 nan 0.000 0.442 355 D N -1.198 119.115 120.400 -0.146 0.000 2.103 355 D HA -0.226 4.414 4.640 -0.000 0.000 0.190 355 D C 1.811 178.013 176.300 -0.164 0.000 0.997 355 D CA 1.748 55.623 54.000 -0.208 0.000 0.833 355 D CB -0.163 40.416 40.800 -0.369 0.000 0.961 355 D HN 0.553 nan 8.370 nan 0.000 0.447 356 H N -0.411 118.649 119.070 -0.016 0.000 2.423 356 H HA 0.100 4.656 4.556 -0.000 0.000 0.297 356 H C 2.063 177.397 175.328 0.009 0.000 1.075 356 H CA 1.128 57.177 56.048 0.002 0.000 1.342 356 H CB -0.524 29.241 29.762 0.005 0.000 1.395 356 H HN 0.274 nan 8.280 nan 0.000 0.530 357 A N 1.189 124.073 122.820 0.108 0.000 1.933 357 A HA -0.092 4.228 4.320 -0.000 0.000 0.218 357 A C 2.581 180.122 177.584 -0.071 0.000 1.175 357 A CA 0.917 52.972 52.037 0.029 0.000 0.628 357 A CB -0.820 18.194 19.000 0.023 0.000 0.814 357 A HN 0.300 nan 8.150 nan 0.000 0.444 358 L N -1.149 120.029 121.223 -0.075 0.000 2.275 358 L HA -0.108 4.232 4.340 -0.000 0.000 0.215 358 L C 1.954 178.826 176.870 0.002 0.000 1.119 358 L CA 1.170 55.966 54.840 -0.074 0.000 0.790 358 L CB -0.241 41.790 42.059 -0.046 0.000 0.919 358 L HN 0.354 nan 8.230 nan 0.000 0.443 359 K N -0.909 119.513 120.400 0.036 0.000 2.404 359 K HA 0.032 4.352 4.320 -0.000 0.000 0.194 359 K C 0.408 177.050 176.600 0.070 0.000 1.023 359 K CA -0.160 56.165 56.287 0.063 0.000 1.094 359 K CB 0.163 32.720 32.500 0.095 0.000 0.841 359 K HN 0.177 nan 8.250 nan 0.000 0.523 360 D N 0.444 120.884 120.400 0.067 0.000 2.382 360 D HA 0.052 4.692 4.640 -0.000 0.000 0.245 360 D C 0.849 177.193 176.300 0.073 0.000 1.120 360 D CA -0.032 54.019 54.000 0.085 0.000 0.890 360 D CB 1.463 42.324 40.800 0.101 0.000 1.201 360 D HN 0.123 nan 8.370 nan 0.000 0.433 361 A N 3.476 126.337 122.820 0.068 0.000 1.978 361 A HA -0.195 4.125 4.320 -0.000 0.000 0.220 361 A C 2.359 179.972 177.584 0.048 0.000 1.170 361 A CA 1.124 53.189 52.037 0.047 0.000 0.636 361 A CB -0.618 18.392 19.000 0.016 0.000 0.810 361 A HN 0.803 nan 8.150 nan 0.000 0.448 362 C N -1.019 118.312 119.300 0.051 0.000 2.419 362 C HA 0.097 4.557 4.460 -0.000 0.000 0.281 362 C C 3.185 178.244 174.990 0.115 0.000 1.336 362 C CA 0.476 59.524 59.018 0.050 0.000 1.770 362 C CB -1.430 26.322 27.740 0.020 0.000 1.929 362 C HN 0.717 nan 8.230 nan 0.000 0.509 363 A N 0.387 123.288 122.820 0.135 0.000 2.019 363 A HA -0.129 4.191 4.320 -0.000 0.000 0.219 363 A C 1.997 179.734 177.584 0.255 0.000 1.164 363 A CA 1.339 53.531 52.037 0.258 0.000 0.644 363 A CB -0.520 18.562 19.000 0.136 0.000 0.805 363 A HN 0.516 nan 8.150 nan 0.000 0.449 364 L N 0.526 121.840 121.223 0.151 0.000 2.191 364 L HA -0.113 4.227 4.340 -0.000 0.000 0.212 364 L C 2.288 179.216 176.870 0.097 0.000 1.103 364 L CA 2.646 57.556 54.840 0.117 0.000 0.769 364 L CB -0.587 41.524 42.059 0.087 0.000 0.908 364 L HN 0.508 nan 8.230 nan 0.000 0.438 365 T N -3.688 110.924 114.554 0.096 0.000 3.086 365 T HA 0.110 4.460 4.350 -0.000 0.000 0.250 365 T C 0.862 175.589 174.700 0.045 0.000 1.074 365 T CA -0.206 61.936 62.100 0.070 0.000 0.988 365 T CB -0.835 68.080 68.868 0.079 0.000 0.988 365 T HN 0.278 nan 8.240 nan 0.000 0.530 366 N N 3.439 122.164 118.700 0.042 0.000 2.412 366 N HA 0.094 4.834 4.740 -0.000 0.000 0.254 366 N C -1.047 174.397 175.510 -0.110 0.000 1.232 366 N CA -1.459 51.548 53.050 -0.070 0.000 0.880 366 N CB 0.996 39.292 38.487 -0.318 0.000 1.076 366 N HN 0.000 nan 8.380 nan 0.000 0.458 367 P HA -0.170 nan 4.420 nan 0.000 0.220 367 P C -0.315 176.911 177.300 -0.124 0.000 1.148 367 P CA 1.184 64.233 63.100 -0.085 0.000 0.803 367 P CB 0.276 31.940 31.700 -0.060 0.000 0.782 368 R N 0.546 120.924 120.500 -0.203 0.000 2.360 368 R HA 0.219 4.559 4.340 -0.000 0.000 0.318 368 R C -0.454 175.712 176.300 -0.224 0.000 0.950 368 R CA -0.525 55.444 56.100 -0.219 0.000 0.837 368 R CB 0.831 30.929 30.300 -0.337 0.000 1.165 368 R HN -0.108 nan 8.270 nan 0.000 0.458 369 Q N 2.354 122.106 119.800 -0.080 0.000 2.274 369 Q HA 0.361 4.701 4.340 -0.000 0.000 0.256 369 Q C -0.149 175.947 176.000 0.159 0.000 0.927 369 Q CA -0.291 55.542 55.803 0.050 0.000 0.939 369 Q CB 2.061 30.840 28.738 0.068 0.000 1.201 369 Q HN 0.874 nan 8.270 nan 0.000 0.426 370 G N 1.751 110.759 108.800 0.346 0.000 3.016 370 G HA2 0.638 4.598 3.960 -0.000 0.000 0.270 370 G HA3 0.638 4.598 3.960 -0.000 0.000 0.270 370 G C -0.994 174.044 174.900 0.230 0.000 1.352 370 G CA -0.650 44.649 45.100 0.332 0.000 1.060 370 G HN 0.602 nan 8.290 nan 0.000 0.538 371 D N -2.472 118.026 120.400 0.163 0.000 2.553 371 D HA 0.402 5.042 4.640 -0.000 0.000 0.249 371 D C 1.146 177.481 176.300 0.059 0.000 1.062 371 D CA -0.766 53.291 54.000 0.095 0.000 1.085 371 D CB 1.088 41.931 40.800 0.072 0.000 1.350 371 D HN 0.293 nan 8.370 nan 0.000 0.575 372 Q N 0.242 120.059 119.800 0.028 0.000 2.103 372 Q HA -0.292 4.048 4.340 -0.000 0.000 0.213 372 Q C 1.503 177.511 176.000 0.013 0.000 1.008 372 Q CA 2.399 58.205 55.803 0.005 0.000 0.879 372 Q CB -0.203 28.530 28.738 -0.009 0.000 0.946 372 Q HN 0.541 nan 8.270 nan 0.000 0.413 373 K N -0.218 120.196 120.400 0.022 0.000 2.032 373 K HA -0.180 4.140 4.320 -0.000 0.000 0.209 373 K C 2.231 178.856 176.600 0.040 0.000 1.048 373 K CA 1.673 57.975 56.287 0.025 0.000 0.927 373 K CB -0.185 32.331 32.500 0.027 0.000 0.712 373 K HN 0.389 nan 8.250 nan 0.000 0.441 374 E N 0.388 120.627 120.200 0.066 0.000 2.077 374 E HA -0.150 4.200 4.350 -0.000 0.000 0.193 374 E C 2.019 178.621 176.600 0.004 0.000 0.989 374 E CA 1.109 57.563 56.400 0.090 0.000 0.800 374 E CB 0.057 29.876 29.700 0.199 0.000 0.746 374 E HN 0.043 nan 8.360 nan 0.000 0.452 375 V N 1.407 121.310 119.914 -0.019 0.000 2.515 375 V HA -0.210 3.910 4.120 -0.000 0.000 0.250 375 V C 1.975 178.095 176.094 0.043 0.000 1.058 375 V CA 1.579 63.820 62.300 -0.099 0.000 1.064 375 V CB -0.388 31.359 31.823 -0.127 0.000 0.675 375 V HN 0.222 nan 8.190 nan 0.000 0.461 376 E N 0.059 120.306 120.200 0.080 0.000 2.072 376 E HA -0.226 4.124 4.350 -0.000 0.000 0.191 376 E C 2.249 178.916 176.600 0.111 0.000 0.985 376 E CA 1.395 57.868 56.400 0.121 0.000 0.801 376 E CB -0.087 29.631 29.700 0.030 0.000 0.750 376 E HN 0.689 nan 8.360 nan 0.000 0.452 377 E N 0.806 121.036 120.200 0.051 0.000 2.106 377 E HA -0.153 4.197 4.350 -0.000 0.000 0.192 377 E C 2.213 178.830 176.600 0.028 0.000 0.984 377 E CA 0.427 56.850 56.400 0.038 0.000 0.806 377 E CB -0.020 29.703 29.700 0.038 0.000 0.750 377 E HN 0.213 nan 8.360 nan 0.000 0.458 378 L N 0.102 121.302 121.223 -0.038 0.000 2.017 378 L HA -0.208 4.131 4.340 -0.000 0.000 0.208 378 L C 2.166 178.984 176.870 -0.086 0.000 1.073 378 L CA 1.174 55.931 54.840 -0.138 0.000 0.745 378 L CB -0.162 41.677 42.059 -0.368 0.000 0.894 378 L HN 0.106 nan 8.230 nan 0.000 0.432 379 F N 0.185 120.106 119.950 -0.048 0.000 2.043 379 F HA -0.301 4.227 4.527 0.001 0.000 0.297 379 F C 2.374 178.296 175.800 0.204 0.000 1.121 379 F CA 1.788 59.814 58.000 0.043 0.000 1.199 379 F CB -0.722 38.333 39.000 0.092 0.000 0.968 379 F HN -0.027 nan 8.300 nan 0.000 0.478 380 L N -0.297 121.146 121.223 0.368 0.000 2.129 380 L HA -0.268 4.072 4.340 -0.000 0.000 0.212 380 L C 2.513 179.505 176.870 0.204 0.000 1.087 380 L CA 1.612 56.590 54.840 0.230 0.000 0.757 380 L CB -1.043 41.005 42.059 -0.018 0.000 0.896 380 L HN 0.265 nan 8.230 nan 0.000 0.434 381 S N -0.246 115.490 115.700 0.060 0.000 2.474 381 S HA -0.070 4.400 4.470 -0.000 0.000 0.235 381 S C 1.833 176.261 174.600 -0.287 0.000 0.997 381 S CA 0.713 58.878 58.200 -0.059 0.000 0.949 381 S CB -0.212 62.954 63.200 -0.057 0.000 0.766 381 S HN 0.356 nan 8.310 nan 0.000 0.517 382 A N -0.211 122.411 122.820 -0.330 0.000 2.275 382 A HA 0.510 4.830 4.320 -0.000 0.000 0.212 382 A C 0.409 177.848 177.584 -0.242 0.000 1.201 382 A CA -0.456 51.221 52.037 -0.599 0.000 0.843 382 A CB -0.371 18.337 19.000 -0.487 0.000 0.873 382 A HN 0.430 nan 8.150 nan 0.000 0.492 383 F N 0.000 119.873 119.950 -0.128 0.000 2.286 383 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 383 F CA 0.000 57.960 58.000 -0.067 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