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 2bac_1_A DATA FIRST_RESID 2 DATA SEQUENCE SISKDSRIAI IGAGPAGLAA GMYLEQAGFH DYTILERTDH VGGKCHSPNY DATA SEQUENCE HGRRYEMGAI MGVPSYDTIQ EIMDRTGDKV DGPKLRREFL HEDGEIYVPE DATA SEQUENCE KDPVRGPQVM AAVQKLGQLL ATKYQGYDAN GHYNKVHEDL MLPFDEFLAL DATA SEQUENCE NGCEAARDLW INPFTAFGYG HFDNVPAAYV LKYLDFVTMM SFAKGDLWTW DATA SEQUENCE ADGTQAMFEH LNATLEHPAE RNVDITRITR EDGKVHIHTT DWDRESDVLV DATA SEQUENCE LTVPLEKFLD YSDADDDERE YFSKIIHQQY MVDACLVKEY PTISGYVPDN DATA SEQUENCE MRPERLGHVM VYYHRWADDP HQIITTYLLR NHPDYADKTQ EECRQMVLDD DATA SEQUENCE METFGHPVEK IIEEQTWYYF PHVSSEDYKA GWYEKVEGMQ GRRNTFYAGE DATA SEQUENCE IMSFGNFDEV CHYSKDLVTR FFV 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.620 174.600 0.033 0.000 1.055 2 S CA 0.000 58.228 58.200 0.047 0.000 1.107 2 S CB 0.000 63.244 63.200 0.074 0.000 0.593 3 I N 1.626 122.241 120.570 0.075 0.000 2.569 3 I HA 0.459 4.718 4.170 0.147 0.000 0.296 3 I C 0.402 176.713 176.117 0.322 0.000 1.028 3 I CA -0.618 60.741 61.300 0.099 0.000 1.082 3 I CB 2.071 39.962 38.000 -0.181 0.000 1.264 3 I HN 0.629 nan 8.210 nan 0.000 0.429 4 S N 4.364 120.196 115.700 0.221 0.000 2.549 4 S HA 0.059 4.617 4.470 0.147 0.000 0.286 4 S C 1.187 175.918 174.600 0.220 0.000 1.314 4 S CA -0.187 58.115 58.200 0.170 0.000 1.062 4 S CB 0.519 63.783 63.200 0.107 0.000 0.865 4 S HN 0.501 nan 8.310 nan 0.000 0.498 5 K N 2.602 122.975 120.400 -0.044 0.000 2.362 5 K HA -0.065 4.344 4.320 0.147 0.000 0.200 5 K C 0.920 177.506 176.600 -0.024 0.000 1.046 5 K CA 1.016 57.103 56.287 -0.333 0.000 0.952 5 K CB -0.296 31.945 32.500 -0.432 0.000 0.753 5 K HN 0.834 nan 8.250 nan 0.000 0.466 6 D N -0.374 120.060 120.400 0.057 0.000 2.328 6 D HA -0.003 4.726 4.640 0.147 0.000 0.221 6 D C -0.095 176.280 176.300 0.125 0.000 1.072 6 D CA -0.168 53.884 54.000 0.087 0.000 0.850 6 D CB -0.071 40.760 40.800 0.052 0.000 0.922 6 D HN -0.299 nan 8.370 nan 0.000 0.516 7 S N 0.611 116.427 115.700 0.194 0.000 2.549 7 S HA 0.136 4.694 4.470 0.147 0.000 0.286 7 S C 0.420 175.127 174.600 0.178 0.000 1.314 7 S CA -0.409 57.906 58.200 0.191 0.000 1.062 7 S CB 0.642 63.997 63.200 0.259 0.000 0.865 7 S HN 0.196 nan 8.310 nan 0.000 0.498 8 R N 2.213 122.779 120.500 0.111 0.000 2.216 8 R HA 0.364 4.792 4.340 0.147 0.000 0.332 8 R C -0.668 175.693 176.300 0.103 0.000 1.056 8 R CA 0.066 56.212 56.100 0.076 0.000 0.901 8 R CB 0.165 30.476 30.300 0.017 0.000 1.039 8 R HN 0.509 nan 8.270 nan 0.000 0.456 9 I N 2.327 122.975 120.570 0.130 0.000 2.362 9 I HA 0.334 4.593 4.170 0.147 0.000 0.289 9 I C -0.043 176.146 176.117 0.121 0.000 0.994 9 I CA -0.561 60.828 61.300 0.148 0.000 1.158 9 I CB 1.961 40.060 38.000 0.165 0.000 1.315 9 I HN 0.588 nan 8.210 nan 0.000 0.451 10 A N 8.031 130.916 122.820 0.108 0.000 2.260 10 A HA 0.758 5.166 4.320 0.147 0.000 0.314 10 A C -0.480 177.169 177.584 0.109 0.000 1.257 10 A CA -0.390 51.712 52.037 0.109 0.000 0.871 10 A CB 0.256 19.323 19.000 0.111 0.000 1.166 10 A HN 0.693 nan 8.150 nan 0.000 0.522 11 I N 4.168 124.805 120.570 0.112 0.000 2.330 11 I HA 0.253 4.511 4.170 0.147 0.000 0.289 11 I C -0.649 175.526 176.117 0.097 0.000 1.001 11 I CA -0.576 60.776 61.300 0.086 0.000 1.193 11 I CB 1.300 39.340 38.000 0.067 0.000 1.345 11 I HN 0.407 nan 8.210 nan 0.000 0.461 12 I N 5.447 126.069 120.570 0.086 0.000 2.342 12 I HA 0.557 4.816 4.170 0.147 0.000 0.291 12 I C 0.698 176.853 176.117 0.062 0.000 1.010 12 I CA -0.493 60.863 61.300 0.093 0.000 1.308 12 I CB 0.252 38.331 38.000 0.131 0.000 1.400 12 I HN 0.798 nan 8.210 nan 0.000 0.488 13 G N 4.675 113.504 108.800 0.049 0.000 3.355 13 G HA2 0.194 4.243 3.960 0.147 0.000 0.686 13 G HA3 0.194 4.243 3.960 0.147 0.000 0.686 13 G C -0.303 174.611 174.900 0.024 0.000 1.097 13 G CA -0.379 44.735 45.100 0.023 0.000 0.881 13 G HN 1.035 nan 8.290 nan 0.000 0.550 14 A N 1.806 124.630 122.820 0.008 0.000 3.003 14 A HA 0.788 5.196 4.320 0.147 0.000 0.301 14 A C 1.292 178.865 177.584 -0.020 0.000 1.280 14 A CA 1.049 53.095 52.037 0.015 0.000 0.973 14 A CB -0.169 18.849 19.000 0.031 0.000 1.110 14 A HN 2.087 nan 8.150 nan 0.000 0.590 15 G N -0.266 108.503 108.800 -0.052 0.000 2.532 15 G HA2 0.465 4.514 3.960 0.147 0.000 0.291 15 G HA3 0.465 4.514 3.960 0.147 0.000 0.291 15 G C -1.417 173.356 174.900 -0.212 0.000 1.349 15 G CA -1.324 43.691 45.100 -0.142 0.000 1.038 15 G HN 0.085 nan 8.290 nan 0.000 0.518 16 P HA -0.192 nan 4.420 nan 0.000 0.216 16 P C 2.115 179.399 177.300 -0.027 0.000 1.157 16 P CA 2.546 65.383 63.100 -0.438 0.000 0.880 16 P CB 0.097 31.460 31.700 -0.562 0.000 0.791 17 A N -0.563 122.251 122.820 -0.011 0.000 1.902 17 A HA -0.082 4.327 4.320 0.147 0.000 0.217 17 A C 2.498 180.124 177.584 0.070 0.000 1.181 17 A CA 2.151 54.229 52.037 0.069 0.000 0.623 17 A CB -1.802 17.236 19.000 0.063 0.000 0.818 17 A HN 0.299 nan 8.150 nan 0.000 0.443 18 G N -0.415 108.407 108.800 0.036 0.000 2.394 18 G HA2 -0.063 3.985 3.960 0.147 0.000 0.215 18 G HA3 -0.063 3.985 3.960 0.147 0.000 0.215 18 G C 1.554 176.476 174.900 0.037 0.000 1.165 18 G CA 0.850 45.971 45.100 0.035 0.000 0.784 18 G HN 0.407 nan 8.290 nan 0.000 0.535 19 L N 0.763 122.021 121.223 0.058 0.000 2.042 19 L HA -0.105 4.323 4.340 0.147 0.000 0.210 19 L C 3.372 180.286 176.870 0.073 0.000 1.076 19 L CA 1.165 56.058 54.840 0.088 0.000 0.749 19 L CB -0.346 41.813 42.059 0.166 0.000 0.893 19 L HN 0.310 nan 8.230 nan 0.000 0.432 20 A N -0.238 122.663 122.820 0.135 0.000 1.929 20 A HA -0.081 4.327 4.320 0.147 0.000 0.216 20 A C 2.548 180.229 177.584 0.162 0.000 1.176 20 A CA 1.412 53.569 52.037 0.200 0.000 0.628 20 A CB -0.610 18.586 19.000 0.327 0.000 0.816 20 A HN 0.385 nan 8.150 nan 0.000 0.444 21 A N -0.126 122.728 122.820 0.057 0.000 1.873 21 A HA 0.036 4.445 4.320 0.147 0.000 0.218 21 A C 2.472 179.911 177.584 -0.241 0.000 1.193 21 A CA 2.178 54.172 52.037 -0.070 0.000 0.629 21 A CB -1.583 17.364 19.000 -0.087 0.000 0.826 21 A HN 0.779 nan 8.150 nan 0.000 0.447 22 G N -0.653 107.960 108.800 -0.311 0.000 2.491 22 G HA2 -0.347 3.701 3.960 0.147 0.000 0.218 22 G HA3 -0.347 3.701 3.960 0.147 0.000 0.218 22 G C 1.687 176.238 174.900 -0.582 0.000 1.180 22 G CA 1.547 46.224 45.100 -0.706 0.000 0.774 22 G HN 0.547 nan 8.290 nan 0.000 0.562 23 M N -0.836 118.577 119.600 -0.312 0.000 2.073 23 M HA -0.134 4.435 4.480 0.147 0.000 0.258 23 M C 2.461 178.513 176.300 -0.412 0.000 1.070 23 M CA 1.754 56.847 55.300 -0.345 0.000 1.103 23 M CB -0.215 32.135 32.600 -0.417 0.000 1.321 23 M HN 0.315 nan 8.290 nan 0.000 0.405 24 Y N 0.329 120.541 120.300 -0.147 0.000 2.314 24 Y HA -0.069 4.569 4.550 0.146 0.000 0.293 24 Y C 2.074 177.874 175.900 -0.167 0.000 1.129 24 Y CA 1.115 59.139 58.100 -0.127 0.000 1.201 24 Y CB -0.462 37.934 38.460 -0.107 0.000 0.999 24 Y HN 0.238 nan 8.280 nan 0.000 0.541 25 L N -0.206 120.910 121.223 -0.179 0.000 1.994 25 L HA -0.230 4.199 4.340 0.147 0.000 0.208 25 L C 2.526 179.380 176.870 -0.026 0.000 1.071 25 L CA 1.730 56.442 54.840 -0.213 0.000 0.745 25 L CB -0.517 41.284 42.059 -0.430 0.000 0.892 25 L HN 0.214 nan 8.230 nan 0.000 0.431 26 E N 0.013 120.131 120.200 -0.138 0.000 2.065 26 E HA -0.331 4.107 4.350 0.147 0.000 0.201 26 E C 2.172 178.735 176.600 -0.062 0.000 1.016 26 E CA 1.830 58.209 56.400 -0.036 0.000 0.818 26 E CB -0.050 29.677 29.700 0.045 0.000 0.749 26 E HN 0.490 nan 8.360 nan 0.000 0.453 27 Q N -0.876 118.894 119.800 -0.051 0.000 2.291 27 Q HA -0.097 4.332 4.340 0.147 0.000 0.206 27 Q C 1.664 177.687 176.000 0.039 0.000 0.976 27 Q CA 1.028 56.825 55.803 -0.010 0.000 0.875 27 Q CB 0.056 28.773 28.738 -0.035 0.000 0.927 27 Q HN 0.306 nan 8.270 nan 0.000 0.450 28 A N -0.481 122.389 122.820 0.083 0.000 2.275 28 A HA 0.370 4.779 4.320 0.147 0.000 0.212 28 A C 1.273 178.890 177.584 0.055 0.000 1.201 28 A CA 0.620 52.745 52.037 0.147 0.000 0.843 28 A CB 0.084 19.257 19.000 0.289 0.000 0.873 28 A HN 0.391 nan 8.150 nan 0.000 0.492 29 G N -1.595 107.150 108.800 -0.090 0.000 2.130 29 G HA2 -0.217 3.831 3.960 0.147 0.000 0.216 29 G HA3 -0.217 3.831 3.960 0.147 0.000 0.216 29 G C -0.179 174.408 174.900 -0.522 0.000 0.999 29 G CA -0.101 44.804 45.100 -0.325 0.000 0.686 29 G HN 0.341 nan 8.290 nan 0.000 0.515 30 F N 1.784 121.573 119.950 -0.269 0.000 2.303 30 F HA 0.475 5.090 4.527 0.148 0.000 0.368 30 F C 1.435 177.213 175.800 -0.038 0.000 1.105 30 F CA -0.740 57.205 58.000 -0.091 0.000 1.153 30 F CB 0.697 39.689 39.000 -0.013 0.000 1.362 30 F HN 0.134 nan 8.300 nan 0.000 0.511 31 H N 0.147 119.404 119.070 0.311 0.000 2.553 31 H HA 0.032 4.676 4.556 0.147 0.000 0.265 31 H C 0.294 175.780 175.328 0.263 0.000 0.964 31 H CA 0.389 56.626 56.048 0.315 0.000 1.156 31 H CB 0.420 30.284 29.762 0.171 0.000 1.411 31 H HN 0.418 nan 8.280 nan 0.000 0.558 32 D N 1.086 121.653 120.400 0.280 0.000 2.970 32 D HA 0.037 4.766 4.640 0.147 0.000 0.282 32 D C -0.481 175.845 176.300 0.043 0.000 1.291 32 D CA -0.558 53.472 54.000 0.050 0.000 0.967 32 D CB -0.617 40.225 40.800 0.069 0.000 1.017 32 D HN 0.264 nan 8.370 nan 0.000 0.512 33 Y N -1.617 118.680 120.300 -0.005 0.000 2.487 33 Y HA 0.778 5.415 4.550 0.144 0.000 0.337 33 Y C -0.458 175.380 175.900 -0.104 0.000 1.076 33 Y CA -1.031 57.062 58.100 -0.011 0.000 1.115 33 Y CB 1.286 39.773 38.460 0.045 0.000 1.235 33 Y HN -0.206 nan 8.280 nan 0.000 0.468 34 T N 4.195 118.807 114.554 0.097 0.000 2.921 34 T HA 0.510 4.948 4.350 0.147 0.000 0.297 34 T C -0.774 174.033 174.700 0.178 0.000 1.013 34 T CA -0.527 61.598 62.100 0.043 0.000 0.990 34 T CB 0.896 69.737 68.868 -0.045 0.000 1.023 34 T HN 0.615 nan 8.240 nan 0.000 0.447 35 I N 3.724 124.414 120.570 0.201 0.000 2.321 35 I HA 0.404 4.663 4.170 0.147 0.000 0.291 35 I C -0.523 175.678 176.117 0.140 0.000 0.998 35 I CA -0.727 60.675 61.300 0.170 0.000 1.227 35 I CB 1.047 39.154 38.000 0.178 0.000 1.368 35 I HN 0.335 nan 8.210 nan 0.000 0.466 36 L N 6.141 127.443 121.223 0.131 0.000 2.287 36 L HA 0.497 4.926 4.340 0.147 0.000 0.287 36 L C -0.316 176.596 176.870 0.070 0.000 1.022 36 L CA -0.518 54.400 54.840 0.130 0.000 0.814 36 L CB 1.446 43.608 42.059 0.172 0.000 1.217 36 L HN 0.505 nan 8.230 nan 0.000 0.420 37 E N 2.475 122.702 120.200 0.045 0.000 2.187 37 E HA 0.277 4.715 4.350 0.147 0.000 0.268 37 E C 0.420 176.996 176.600 -0.039 0.000 0.896 37 E CA -0.539 55.857 56.400 -0.007 0.000 0.766 37 E CB 1.770 31.462 29.700 -0.014 0.000 1.142 37 E HN 0.425 nan 8.360 nan 0.000 0.408 38 R N 2.261 122.715 120.500 -0.076 0.000 2.090 38 R HA 0.012 4.440 4.340 0.147 0.000 0.228 38 R C 0.842 177.082 176.300 -0.099 0.000 1.110 38 R CA 1.555 57.597 56.100 -0.096 0.000 0.973 38 R CB -0.192 30.040 30.300 -0.114 0.000 0.869 38 R HN 0.712 nan 8.270 nan 0.000 0.440 39 T N -1.312 113.152 114.554 -0.150 0.000 2.833 39 T HA 0.024 4.463 4.350 0.147 0.000 0.292 39 T C 0.676 175.301 174.700 -0.124 0.000 1.031 39 T CA -0.264 61.727 62.100 -0.181 0.000 0.937 39 T CB 0.956 69.551 68.868 -0.455 0.000 1.256 39 T HN 0.275 nan 8.240 nan 0.000 0.551 40 D N -0.786 119.596 120.400 -0.029 0.000 2.325 40 D HA 0.041 4.769 4.640 0.147 0.000 0.225 40 D C 0.581 176.969 176.300 0.146 0.000 1.096 40 D CA -0.183 53.864 54.000 0.078 0.000 0.844 40 D CB -0.527 40.351 40.800 0.130 0.000 0.925 40 D HN 0.849 nan 8.370 nan 0.000 0.513 41 H N -1.763 117.350 119.070 0.072 0.000 3.008 41 H HA 0.582 5.214 4.556 0.127 0.000 0.354 41 H C -0.805 174.572 175.328 0.083 0.000 1.252 41 H CA -1.098 55.003 56.048 0.087 0.000 1.117 41 H CB 1.429 31.270 29.762 0.131 0.000 1.857 41 H HN -0.082 nan 8.280 nan 0.000 0.547 42 V N -2.598 117.433 119.914 0.195 0.000 3.019 42 V HA 0.791 4.999 4.120 0.147 0.000 0.317 42 V C 0.935 177.121 176.094 0.154 0.000 1.094 42 V CA 0.103 62.471 62.300 0.114 0.000 1.000 42 V CB 1.020 32.902 31.823 0.098 0.000 1.060 42 V HN 1.396 nan 8.190 nan 0.000 0.443 43 G N -0.048 108.782 108.800 0.050 0.000 2.238 43 G HA2 0.115 4.163 3.960 0.147 0.000 0.217 43 G HA3 0.115 4.163 3.960 0.147 0.000 0.217 43 G C 1.684 176.525 174.900 -0.098 0.000 0.996 43 G CA 0.768 45.831 45.100 -0.061 0.000 0.632 43 G HN 2.719 nan 8.290 nan 0.000 0.503 44 G N 0.803 109.632 108.800 0.047 0.000 2.665 44 G HA2 -0.423 3.626 3.960 0.147 0.000 0.326 44 G HA3 -0.423 3.626 3.960 0.147 0.000 0.326 44 G C 1.014 175.958 174.900 0.075 0.000 1.231 44 G CA 1.511 46.650 45.100 0.065 0.000 0.992 44 G HN 1.198 nan 8.290 nan 0.000 0.549 45 K N 0.025 120.368 120.400 -0.096 0.000 2.525 45 K HA 0.158 4.566 4.320 0.147 0.000 0.192 45 K C 0.487 176.927 176.600 -0.267 0.000 1.029 45 K CA 0.456 56.503 56.287 -0.400 0.000 1.029 45 K CB -0.078 32.166 32.500 -0.427 0.000 0.814 45 K HN 0.355 nan 8.250 nan 0.000 0.503 46 C N 1.902 121.118 119.300 -0.139 0.000 2.192 46 C HA 0.214 4.762 4.460 0.147 0.000 0.337 46 C C -0.137 174.891 174.990 0.064 0.000 1.103 46 C CA -0.746 58.225 59.018 -0.078 0.000 1.581 46 C CB -1.715 25.904 27.740 -0.201 0.000 2.070 46 C HN 0.321 nan 8.230 nan 0.000 0.485 47 H N 1.246 120.306 119.070 -0.017 0.000 3.078 47 H HA 0.399 4.980 4.556 0.041 0.000 0.319 47 H C -0.622 174.707 175.328 0.002 0.000 0.995 47 H CA 0.069 56.141 56.048 0.040 0.000 1.417 47 H CB 0.899 30.785 29.762 0.206 0.000 1.598 47 H HN 0.487 nan 8.280 nan 0.000 0.515 48 S N 7.558 123.078 115.700 -0.300 0.000 2.252 48 S HA 0.296 4.855 4.470 0.147 0.000 0.187 48 S C -2.732 171.630 174.600 -0.398 0.000 1.587 48 S CA -1.125 56.924 58.200 -0.252 0.000 1.215 48 S CB 0.725 63.879 63.200 -0.077 0.000 1.085 48 S HN 0.520 nan 8.310 nan 0.000 0.466 49 P HA 0.261 nan 4.420 nan 0.000 0.275 49 P C -0.391 176.698 177.300 -0.352 0.000 1.266 49 P CA -0.726 62.060 63.100 -0.523 0.000 0.793 49 P CB 0.600 31.980 31.700 -0.533 0.000 1.074 50 N N 0.119 118.793 118.700 -0.044 0.000 2.487 50 N HA 0.332 5.160 4.740 0.147 0.000 0.292 50 N C -1.238 174.522 175.510 0.417 0.000 1.108 50 N CA 0.085 53.226 53.050 0.152 0.000 0.956 50 N CB 1.059 39.601 38.487 0.092 0.000 1.176 50 N HN 0.466 nan 8.380 nan 0.000 0.484 51 Y N -0.021 120.436 120.300 0.261 0.000 2.333 51 Y HA 0.110 4.746 4.550 0.142 0.000 0.319 51 Y C -0.237 175.767 175.900 0.174 0.000 1.200 51 Y CA -0.342 57.877 58.100 0.198 0.000 1.084 51 Y CB 0.226 38.780 38.460 0.158 0.000 1.268 51 Y HN 0.786 nan 8.280 nan 0.000 0.422 52 H N 4.115 122.857 119.070 -0.547 0.000 2.713 52 H HA -0.218 4.426 4.556 0.147 0.000 0.311 52 H C 1.240 176.422 175.328 -0.244 0.000 1.175 52 H CA 1.108 56.878 56.048 -0.462 0.000 1.143 52 H CB -0.857 28.545 29.762 -0.600 0.000 1.434 52 H HN 1.335 nan 8.280 nan 0.000 0.418 53 G N -0.225 108.536 108.800 -0.064 0.000 2.176 53 G HA2 -0.296 3.752 3.960 0.147 0.000 0.253 53 G HA3 -0.296 3.752 3.960 0.147 0.000 0.253 53 G C 0.195 175.030 174.900 -0.109 0.000 0.979 53 G CA 0.456 45.503 45.100 -0.088 0.000 0.641 53 G HN 0.542 nan 8.290 nan 0.000 0.530 54 R N -0.794 119.657 120.500 -0.081 0.000 2.836 54 R HA 0.643 5.072 4.340 0.147 0.000 0.269 54 R C -0.294 176.107 176.300 0.168 0.000 1.010 54 R CA -1.043 54.987 56.100 -0.116 0.000 0.930 54 R CB 1.362 31.297 30.300 -0.609 0.000 1.218 54 R HN 0.160 nan 8.270 nan 0.000 0.473 55 R N 1.487 122.166 120.500 0.300 0.000 2.346 55 R HA 0.276 4.704 4.340 0.147 0.000 0.311 55 R C -0.800 175.820 176.300 0.534 0.000 0.983 55 R CA -0.514 55.780 56.100 0.324 0.000 0.880 55 R CB 0.987 31.401 30.300 0.190 0.000 1.100 55 R HN 0.524 nan 8.270 nan 0.000 0.453 56 Y N -1.023 119.473 120.300 0.328 0.000 2.596 56 Y HA 0.510 5.155 4.550 0.159 0.000 0.326 56 Y C -0.401 175.631 175.900 0.221 0.000 1.167 56 Y CA -1.261 57.009 58.100 0.283 0.000 1.246 56 Y CB 1.130 39.730 38.460 0.232 0.000 1.347 56 Y HN 0.250 nan 8.280 nan 0.000 0.515 57 E N 2.266 122.695 120.200 0.381 0.000 2.102 57 E HA 0.186 4.624 4.350 0.147 0.000 0.263 57 E C -0.056 176.760 176.600 0.360 0.000 0.894 57 E CA -0.529 56.045 56.400 0.290 0.000 0.746 57 E CB 1.667 31.571 29.700 0.340 0.000 1.129 57 E HN 0.807 nan 8.360 nan 0.000 0.416 58 M N 0.902 120.680 119.600 0.298 0.000 2.506 58 M HA 0.086 4.654 4.480 0.147 0.000 0.260 58 M C 1.076 177.663 176.300 0.479 0.000 1.104 58 M CA 0.627 56.191 55.300 0.440 0.000 1.112 58 M CB -0.165 32.755 32.600 0.533 0.000 1.401 58 M HN 0.506 nan 8.290 nan 0.000 0.473 59 G N -0.833 108.104 108.800 0.227 0.000 3.392 59 G HA2 0.608 4.657 3.960 0.147 0.000 0.185 59 G HA3 0.608 4.657 3.960 0.147 0.000 0.185 59 G C -0.830 174.061 174.900 -0.016 0.000 1.206 59 G CA 0.002 45.020 45.100 -0.137 0.000 0.776 59 G HN 0.352 nan 8.290 nan 0.000 0.697 60 A N -0.552 122.266 122.820 -0.003 0.000 2.531 60 A HA 0.517 4.926 4.320 0.147 0.000 0.236 60 A C 0.696 178.405 177.584 0.209 0.000 1.062 60 A CA 0.308 52.443 52.037 0.162 0.000 0.760 60 A CB 0.059 19.298 19.000 0.400 0.000 0.995 60 A HN 0.453 nan 8.150 nan 0.000 0.501 61 I N 0.632 121.332 120.570 0.217 0.000 4.197 61 I HA 0.175 4.433 4.170 0.147 0.000 0.307 61 I C 0.794 177.174 176.117 0.438 0.000 1.236 61 I CA 0.435 61.853 61.300 0.197 0.000 1.321 61 I CB 0.146 38.040 38.000 -0.175 0.000 1.309 61 I HN 0.847 nan 8.210 nan 0.000 0.450 62 M N -0.288 119.589 119.600 0.462 0.000 2.667 62 M HA 0.808 5.377 4.480 0.147 0.000 0.286 62 M C -0.938 175.641 176.300 0.464 0.000 1.270 62 M CA -0.574 54.986 55.300 0.433 0.000 0.826 62 M CB 2.680 35.357 32.600 0.129 0.000 1.743 62 M HN -0.084 nan 8.290 nan 0.000 0.460 63 G N 0.317 109.208 108.800 0.151 0.000 2.727 63 G HA2 0.710 4.759 3.960 0.147 0.000 0.289 63 G HA3 0.710 4.759 3.960 0.147 0.000 0.289 63 G C -1.531 172.782 174.900 -0.979 0.000 1.418 63 G CA -0.437 44.286 45.100 -0.629 0.000 0.818 63 G HN 1.245 nan 8.290 nan 0.000 0.486 64 V N -2.749 116.193 119.914 -1.620 0.000 2.960 64 V HA 0.700 4.909 4.120 0.147 0.000 0.315 64 V C -2.166 173.053 176.094 -1.457 0.000 1.087 64 V CA -2.291 59.321 62.300 -1.147 0.000 0.982 64 V CB 2.071 33.560 31.823 -0.557 0.000 1.039 64 V HN 0.434 nan 8.190 nan 0.000 0.437 65 P HA -0.111 nan 4.420 nan 0.000 0.220 65 P C 1.318 178.525 177.300 -0.156 0.000 1.144 65 P CA 1.949 64.842 63.100 -0.344 0.000 0.800 65 P CB 0.032 31.720 31.700 -0.020 0.000 0.772 66 S N -3.493 112.108 115.700 -0.165 0.000 2.631 66 S HA 0.002 4.561 4.470 0.147 0.000 0.217 66 S C 0.559 175.237 174.600 0.130 0.000 0.958 66 S CA -0.262 57.945 58.200 0.011 0.000 0.920 66 S CB -1.016 62.193 63.200 0.016 0.000 0.776 66 S HN 0.006 nan 8.310 nan 0.000 0.517 67 Y N 3.594 123.767 120.300 -0.212 0.000 2.758 67 Y HA 0.205 4.843 4.550 0.145 0.000 0.351 67 Y C 0.892 176.879 175.900 0.145 0.000 1.214 67 Y CA -1.595 56.472 58.100 -0.054 0.000 1.983 67 Y CB -1.082 37.308 38.460 -0.116 0.000 2.062 67 Y HN 0.309 nan 8.280 nan 0.000 0.416 68 D N -0.382 120.125 120.400 0.177 0.000 2.144 68 D HA -0.139 4.589 4.640 0.147 0.000 0.200 68 D C 1.769 178.153 176.300 0.139 0.000 0.978 68 D CA 1.556 55.647 54.000 0.152 0.000 0.833 68 D CB 0.061 40.882 40.800 0.035 0.000 0.961 68 D HN 0.367 nan 8.370 nan 0.000 0.470 69 T N 1.513 116.101 114.554 0.056 0.000 2.821 69 T HA -0.075 4.364 4.350 0.147 0.000 0.267 69 T C 1.974 176.814 174.700 0.233 0.000 1.046 69 T CA 0.375 62.532 62.100 0.094 0.000 1.139 69 T CB 0.097 68.975 68.868 0.017 0.000 0.871 69 T HN 0.084 nan 8.240 nan 0.000 0.454 70 I N 1.490 122.247 120.570 0.312 0.000 2.493 70 I HA -0.075 4.183 4.170 0.147 0.000 0.254 70 I C 2.502 178.845 176.117 0.376 0.000 1.160 70 I CA 1.154 62.701 61.300 0.411 0.000 1.445 70 I CB -1.238 37.193 38.000 0.718 0.000 1.086 70 I HN 0.230 nan 8.210 nan 0.000 0.433 71 Q N 1.473 121.519 119.800 0.410 0.000 2.079 71 Q HA -0.169 4.260 4.340 0.147 0.000 0.200 71 Q C 2.038 178.139 176.000 0.168 0.000 0.974 71 Q CA 1.576 57.551 55.803 0.287 0.000 0.840 71 Q CB -0.096 28.834 28.738 0.320 0.000 0.898 71 Q HN 0.482 nan 8.270 nan 0.000 0.430 72 E N -0.265 120.038 120.200 0.172 0.000 2.118 72 E HA -0.192 4.247 4.350 0.147 0.000 0.195 72 E C 1.968 178.616 176.600 0.080 0.000 0.992 72 E CA 1.355 57.835 56.400 0.134 0.000 0.804 72 E CB -0.184 29.636 29.700 0.200 0.000 0.741 72 E HN 0.447 nan 8.360 nan 0.000 0.458 73 I N 0.571 121.192 120.570 0.084 0.000 2.202 73 I HA -0.278 3.981 4.170 0.147 0.000 0.242 73 I C 2.531 178.625 176.117 -0.038 0.000 1.091 73 I CA 1.006 62.300 61.300 -0.009 0.000 1.368 73 I CB -0.141 37.827 38.000 -0.053 0.000 1.058 73 I HN 0.135 nan 8.210 nan 0.000 0.410 74 M N 0.115 119.713 119.600 -0.002 0.000 2.117 74 M HA -0.237 4.332 4.480 0.147 0.000 0.262 74 M C 1.798 178.100 176.300 0.003 0.000 1.065 74 M CA 1.668 56.967 55.300 -0.002 0.000 1.114 74 M CB -0.623 31.999 32.600 0.037 0.000 1.361 74 M HN 0.190 nan 8.290 nan 0.000 0.408 75 D N -0.063 120.347 120.400 0.018 0.000 2.149 75 D HA -0.205 4.523 4.640 0.147 0.000 0.194 75 D C 1.941 178.239 176.300 -0.004 0.000 1.001 75 D CA 1.322 55.329 54.000 0.012 0.000 0.849 75 D CB -0.394 40.423 40.800 0.028 0.000 0.939 75 D HN 0.372 nan 8.370 nan 0.000 0.449 76 R N 0.046 120.536 120.500 -0.015 0.000 2.093 76 R HA -0.067 4.361 4.340 0.147 0.000 0.224 76 R C 2.091 178.375 176.300 -0.027 0.000 1.101 76 R CA 1.652 57.734 56.100 -0.029 0.000 0.979 76 R CB -0.022 30.246 30.300 -0.054 0.000 0.877 76 R HN 0.298 nan 8.270 nan 0.000 0.441 77 T N -3.884 110.654 114.554 -0.026 0.000 3.035 77 T HA 0.171 4.609 4.350 0.147 0.000 0.259 77 T C 1.371 176.058 174.700 -0.021 0.000 1.078 77 T CA 0.699 62.791 62.100 -0.014 0.000 1.132 77 T CB 0.411 69.286 68.868 0.013 0.000 0.900 77 T HN 0.398 nan 8.240 nan 0.000 0.480 78 G N 1.486 110.278 108.800 -0.013 0.000 2.141 78 G HA2 -0.181 3.867 3.960 0.147 0.000 0.242 78 G HA3 -0.181 3.867 3.960 0.147 0.000 0.242 78 G C -0.337 174.569 174.900 0.009 0.000 0.982 78 G CA 0.045 45.137 45.100 -0.012 0.000 0.662 78 G HN 0.607 nan 8.290 nan 0.000 0.527 79 D N 0.609 121.032 120.400 0.037 0.000 2.339 79 D HA 0.449 5.177 4.640 0.147 0.000 0.245 79 D C 0.445 176.793 176.300 0.079 0.000 1.115 79 D CA 0.373 54.425 54.000 0.087 0.000 0.917 79 D CB 0.820 41.679 40.800 0.099 0.000 1.192 79 D HN 0.119 nan 8.370 nan 0.000 0.428 80 K N 0.390 120.854 120.400 0.106 0.000 2.385 80 K HA 0.337 4.745 4.320 0.147 0.000 0.248 80 K C -0.789 175.811 176.600 -0.001 0.000 0.955 80 K CA -0.981 55.319 56.287 0.020 0.000 0.816 80 K CB 2.120 34.606 32.500 -0.022 0.000 1.250 80 K HN 0.113 nan 8.250 nan 0.000 0.434 81 V N 3.343 123.093 119.914 -0.272 0.000 2.409 81 V HA -0.022 4.186 4.120 0.147 0.000 0.270 81 V C 0.330 176.213 176.094 -0.352 0.000 1.019 81 V CA 0.454 62.389 62.300 -0.608 0.000 1.066 81 V CB -0.510 30.747 31.823 -0.944 0.000 1.021 81 V HN 0.860 nan 8.190 nan 0.000 0.476 82 D N 2.335 122.581 120.400 -0.256 0.000 2.615 82 D HA 0.176 4.905 4.640 0.147 0.000 0.274 82 D C 0.564 176.849 176.300 -0.025 0.000 1.512 82 D CA 0.099 54.044 54.000 -0.091 0.000 0.803 82 D CB -0.044 40.754 40.800 -0.004 0.000 1.182 82 D HN 0.493 nan 8.370 nan 0.000 0.473 83 G N 0.792 109.540 108.800 -0.086 0.000 2.588 83 G HA2 0.552 4.600 3.960 0.147 0.000 0.281 83 G HA3 0.552 4.600 3.960 0.147 0.000 0.281 83 G C -2.426 172.457 174.900 -0.028 0.000 1.236 83 G CA -1.244 43.853 45.100 -0.005 0.000 0.969 83 G HN -0.008 nan 8.290 nan 0.000 0.504 84 P HA 0.215 nan 4.420 nan 0.000 0.271 84 P C -0.324 176.954 177.300 -0.037 0.000 1.218 84 P CA -0.477 62.592 63.100 -0.050 0.000 0.780 84 P CB 0.775 32.372 31.700 -0.171 0.000 0.901 85 K N 2.062 122.454 120.400 -0.012 0.000 2.401 85 K HA 0.166 4.574 4.320 0.147 0.000 0.278 85 K C -0.281 176.326 176.600 0.012 0.000 1.018 85 K CA -0.165 56.117 56.287 -0.008 0.000 0.981 85 K CB -0.124 32.375 32.500 -0.002 0.000 0.933 85 K HN 0.405 nan 8.250 nan 0.000 0.477 86 L N 5.226 126.451 121.223 0.002 0.000 2.290 86 L HA 0.360 4.789 4.340 0.147 0.000 0.284 86 L C 0.152 177.009 176.870 -0.022 0.000 1.078 86 L CA -0.167 54.685 54.840 0.019 0.000 0.815 86 L CB 1.042 43.093 42.059 -0.012 0.000 1.162 86 L HN 0.628 nan 8.230 nan 0.000 0.435 87 R N 2.992 123.496 120.500 0.006 0.000 2.725 87 R HA 0.610 5.038 4.340 0.147 0.000 0.277 87 R C -1.210 175.060 176.300 -0.051 0.000 0.987 87 R CA -0.881 55.194 56.100 -0.041 0.000 0.901 87 R CB 2.630 32.919 30.300 -0.018 0.000 1.207 87 R HN 0.622 nan 8.270 nan 0.000 0.463 88 R N 0.629 121.054 120.500 -0.125 0.000 2.725 88 R HA 0.446 4.875 4.340 0.147 0.000 0.277 88 R C -1.087 175.060 176.300 -0.256 0.000 0.987 88 R CA -1.053 54.935 56.100 -0.188 0.000 0.901 88 R CB 2.123 32.250 30.300 -0.288 0.000 1.207 88 R HN 0.723 nan 8.270 nan 0.000 0.463 89 E N 2.059 122.083 120.200 -0.293 0.000 2.316 89 E HA 0.475 4.914 4.350 0.147 0.000 0.258 89 E C -1.365 174.930 176.600 -0.508 0.000 0.952 89 E CA -0.978 55.261 56.400 -0.269 0.000 0.818 89 E CB 1.544 31.173 29.700 -0.119 0.000 1.260 89 E HN 0.400 nan 8.360 nan 0.000 0.416 90 F N 0.308 120.141 119.950 -0.194 0.000 2.520 90 F HA 0.454 5.070 4.527 0.149 0.000 0.322 90 F C -0.424 175.293 175.800 -0.140 0.000 1.103 90 F CA -0.778 57.074 58.000 -0.248 0.000 0.926 90 F CB 1.630 40.286 39.000 -0.574 0.000 1.154 90 F HN 0.217 nan 8.300 nan 0.000 0.453 91 L N 3.434 124.737 121.223 0.132 0.000 2.354 91 L HA 0.503 4.932 4.340 0.147 0.000 0.269 91 L C -0.191 176.803 176.870 0.207 0.000 1.005 91 L CA -1.092 53.819 54.840 0.119 0.000 0.819 91 L CB 1.648 43.605 42.059 -0.169 0.000 1.311 91 L HN 0.542 nan 8.230 nan 0.000 0.423 92 H N 1.150 120.354 119.070 0.224 0.000 2.597 92 H HA 0.034 4.679 4.556 0.147 0.000 0.370 92 H C 0.587 175.997 175.328 0.136 0.000 1.281 92 H CA -0.133 55.956 56.048 0.069 0.000 1.422 92 H CB 1.176 30.878 29.762 -0.100 0.000 1.524 92 H HN 0.701 nan 8.280 nan 0.000 0.607 93 E N 0.324 120.692 120.200 0.279 0.000 2.333 93 E HA -0.160 4.278 4.350 0.147 0.000 0.198 93 E C 0.230 177.005 176.600 0.292 0.000 1.007 93 E CA 1.241 57.806 56.400 0.274 0.000 0.845 93 E CB -0.021 29.745 29.700 0.110 0.000 0.766 93 E HN 0.554 nan 8.360 nan 0.000 0.507 94 D N 0.008 120.546 120.400 0.229 0.000 2.328 94 D HA 0.081 4.809 4.640 0.147 0.000 0.221 94 D C 1.264 177.714 176.300 0.248 0.000 1.072 94 D CA 0.438 54.549 54.000 0.184 0.000 0.850 94 D CB 0.333 41.190 40.800 0.095 0.000 0.922 94 D HN 0.319 nan 8.370 nan 0.000 0.516 95 G N 0.570 109.591 108.800 0.368 0.000 2.157 95 G HA2 -0.310 3.738 3.960 0.147 0.000 0.248 95 G HA3 -0.310 3.738 3.960 0.147 0.000 0.248 95 G C -0.032 174.996 174.900 0.214 0.000 0.979 95 G CA 0.130 45.450 45.100 0.366 0.000 0.650 95 G HN 0.560 nan 8.290 nan 0.000 0.529 96 E N 0.452 120.782 120.200 0.217 0.000 2.290 96 E HA 0.441 4.880 4.350 0.147 0.000 0.277 96 E C 0.604 177.338 176.600 0.223 0.000 1.035 96 E CA -0.706 55.818 56.400 0.206 0.000 0.873 96 E CB 0.218 30.055 29.700 0.229 0.000 1.029 96 E HN 0.381 nan 8.360 nan 0.000 0.419 97 I N 6.275 126.959 120.570 0.189 0.000 2.496 97 I HA 0.114 4.373 4.170 0.147 0.000 0.285 97 I C -0.155 176.122 176.117 0.268 0.000 1.080 97 I CA 0.054 61.468 61.300 0.190 0.000 1.404 97 I CB 0.076 38.147 38.000 0.119 0.000 1.403 97 I HN 0.480 nan 8.210 nan 0.000 0.539 98 Y N 3.420 123.713 120.300 -0.011 0.000 2.625 98 Y HA 0.772 5.410 4.550 0.147 0.000 0.338 98 Y C -1.443 174.453 175.900 -0.006 0.000 1.123 98 Y CA -1.360 56.730 58.100 -0.015 0.000 1.046 98 Y CB 1.320 39.744 38.460 -0.061 0.000 1.299 98 Y HN 0.057 nan 8.280 nan 0.000 0.464 99 V N 3.020 122.869 119.914 -0.109 0.000 2.304 99 V HA 0.271 4.479 4.120 0.147 0.000 0.278 99 V C -2.000 173.931 176.094 -0.272 0.000 1.018 99 V CA -1.679 60.484 62.300 -0.228 0.000 0.814 99 V CB 1.009 32.784 31.823 -0.080 0.000 1.021 99 V HN 0.732 nan 8.190 nan 0.000 0.440 100 P HA -0.190 nan 4.420 nan 0.000 0.216 100 P C 1.497 178.688 177.300 -0.181 0.000 1.150 100 P CA 1.047 63.939 63.100 -0.346 0.000 0.843 100 P CB 0.268 31.610 31.700 -0.596 0.000 0.787 101 E N -0.051 120.027 120.200 -0.205 0.000 2.478 101 E HA -0.144 4.295 4.350 0.147 0.000 0.198 101 E C 0.933 177.493 176.600 -0.066 0.000 1.046 101 E CA 0.910 57.237 56.400 -0.122 0.000 0.870 101 E CB -0.414 29.212 29.700 -0.124 0.000 0.818 101 E HN 0.177 nan 8.360 nan 0.000 0.527 102 K N 1.248 121.618 120.400 -0.050 0.000 2.404 102 K HA 0.051 4.459 4.320 0.147 0.000 0.194 102 K C 0.271 176.875 176.600 0.008 0.000 1.023 102 K CA -0.074 56.204 56.287 -0.015 0.000 1.094 102 K CB -0.033 32.465 32.500 -0.004 0.000 0.841 102 K HN 0.109 nan 8.250 nan 0.000 0.523 103 D N 2.949 123.357 120.400 0.014 0.000 2.389 103 D HA -0.007 4.721 4.640 0.147 0.000 0.263 103 D C -1.574 174.736 176.300 0.016 0.000 1.255 103 D CA -1.529 52.491 54.000 0.033 0.000 0.914 103 D CB 1.429 42.257 40.800 0.047 0.000 1.116 103 D HN -0.036 nan 8.370 nan 0.000 0.502 104 P HA -0.087 nan 4.420 nan 0.000 0.222 104 P C 1.445 178.749 177.300 0.007 0.000 1.153 104 P CA 0.298 63.403 63.100 0.009 0.000 0.798 104 P CB 0.506 32.212 31.700 0.010 0.000 0.796 105 V N 0.163 120.084 119.914 0.011 0.000 2.331 105 V HA -0.030 4.178 4.120 0.147 0.000 0.242 105 V C 2.782 178.881 176.094 0.009 0.000 1.034 105 V CA 1.473 63.778 62.300 0.009 0.000 1.027 105 V CB -0.929 30.901 31.823 0.011 0.000 0.667 105 V HN -0.013 nan 8.190 nan 0.000 0.457 106 R N 1.220 121.729 120.500 0.015 0.000 2.093 106 R HA 0.038 4.466 4.340 0.147 0.000 0.224 106 R C 2.199 178.501 176.300 0.004 0.000 1.101 106 R CA 1.452 57.561 56.100 0.015 0.000 0.979 106 R CB -1.316 29.000 30.300 0.028 0.000 0.877 106 R HN 0.427 nan 8.270 nan 0.000 0.441 107 G N 1.164 109.963 108.800 -0.002 0.000 2.599 107 G HA2 -0.270 3.778 3.960 0.147 0.000 0.219 107 G HA3 -0.270 3.778 3.960 0.147 0.000 0.219 107 G C -0.956 173.939 174.900 -0.009 0.000 1.193 107 G CA 1.022 46.114 45.100 -0.014 0.000 0.778 107 G HN 0.378 nan 8.290 nan 0.000 0.589 108 P HA -0.013 nan 4.420 nan 0.000 0.217 108 P C 1.868 179.168 177.300 -0.001 0.000 1.151 108 P CA 1.193 64.291 63.100 -0.003 0.000 0.828 108 P CB -0.064 31.634 31.700 -0.003 0.000 0.788 109 Q N -0.605 119.195 119.800 -0.001 0.000 2.135 109 Q HA -0.114 4.314 4.340 0.147 0.000 0.204 109 Q C 2.079 178.082 176.000 0.005 0.000 0.981 109 Q CA 1.333 57.135 55.803 -0.001 0.000 0.856 109 Q CB -0.760 27.978 28.738 -0.000 0.000 0.902 109 Q HN 0.107 nan 8.270 nan 0.000 0.425 110 V N 0.676 120.597 119.914 0.011 0.000 2.270 110 V HA -0.269 3.940 4.120 0.147 0.000 0.245 110 V C 2.130 178.246 176.094 0.038 0.000 1.043 110 V CA 1.803 64.119 62.300 0.027 0.000 1.014 110 V CB -0.433 31.400 31.823 0.016 0.000 0.645 110 V HN 0.421 nan 8.190 nan 0.000 0.447 111 M N -0.103 119.510 119.600 0.023 0.000 2.229 111 M HA -0.100 4.469 4.480 0.147 0.000 0.264 111 M C 2.318 178.643 176.300 0.041 0.000 1.063 111 M CA 1.912 57.231 55.300 0.032 0.000 1.114 111 M CB -0.567 32.041 32.600 0.014 0.000 1.387 111 M HN 0.390 nan 8.290 nan 0.000 0.420 112 A N 0.579 123.412 122.820 0.022 0.000 1.898 112 A HA 0.025 4.434 4.320 0.147 0.000 0.216 112 A C 2.417 180.009 177.584 0.012 0.000 1.181 112 A CA 1.740 53.784 52.037 0.012 0.000 0.620 112 A CB -0.862 18.135 19.000 -0.004 0.000 0.819 112 A HN 0.461 nan 8.150 nan 0.000 0.442 113 A N -0.482 122.344 122.820 0.011 0.000 1.877 113 A HA -0.015 4.393 4.320 0.147 0.000 0.216 113 A C 2.240 179.855 177.584 0.053 0.000 1.186 113 A CA 1.831 53.866 52.037 -0.003 0.000 0.620 113 A CB -1.002 17.986 19.000 -0.020 0.000 0.822 113 A HN 0.375 nan 8.150 nan 0.000 0.443 114 V N 0.142 120.137 119.914 0.135 0.000 2.295 114 V HA -0.305 3.903 4.120 0.147 0.000 0.246 114 V C 2.805 179.087 176.094 0.313 0.000 1.049 114 V CA 2.490 64.962 62.300 0.287 0.000 1.024 114 V CB -0.799 31.178 31.823 0.256 0.000 0.648 114 V HN 0.773 nan 8.190 nan 0.000 0.447 115 Q N 1.002 120.916 119.800 0.190 0.000 2.061 115 Q HA -0.249 4.179 4.340 0.147 0.000 0.204 115 Q C 2.209 178.231 176.000 0.037 0.000 0.984 115 Q CA 2.339 58.224 55.803 0.136 0.000 0.846 115 Q CB -0.519 28.265 28.738 0.076 0.000 0.902 115 Q HN 0.594 nan 8.270 nan 0.000 0.421 116 K N -0.760 119.644 120.400 0.008 0.000 2.057 116 K HA -0.151 4.257 4.320 0.147 0.000 0.207 116 K C 1.959 178.513 176.600 -0.077 0.000 1.049 116 K CA 1.271 57.528 56.287 -0.051 0.000 0.931 116 K CB -0.276 32.184 32.500 -0.065 0.000 0.714 116 K HN 0.317 nan 8.250 nan 0.000 0.440 117 L N 0.886 122.085 121.223 -0.040 0.000 2.046 117 L HA -0.035 4.394 4.340 0.147 0.000 0.208 117 L C 2.157 178.973 176.870 -0.090 0.000 1.077 117 L CA 2.210 57.012 54.840 -0.064 0.000 0.747 117 L CB -1.095 40.928 42.059 -0.059 0.000 0.896 117 L HN 0.305 nan 8.230 nan 0.000 0.432 118 G N -1.353 107.366 108.800 -0.136 0.000 2.476 118 G HA2 -0.290 3.759 3.960 0.147 0.000 0.218 118 G HA3 -0.290 3.759 3.960 0.147 0.000 0.218 118 G C 1.438 176.038 174.900 -0.501 0.000 1.164 118 G CA 0.649 45.258 45.100 -0.818 0.000 0.768 118 G HN 0.433 nan 8.290 nan 0.000 0.560 119 Q N -0.042 119.585 119.800 -0.288 0.000 2.079 119 Q HA 0.061 4.489 4.340 0.147 0.000 0.200 119 Q C 2.836 178.738 176.000 -0.164 0.000 0.974 119 Q CA 0.714 56.399 55.803 -0.196 0.000 0.840 119 Q CB -0.377 28.277 28.738 -0.139 0.000 0.898 119 Q HN 0.512 nan 8.270 nan 0.000 0.430 120 L N 0.193 121.327 121.223 -0.149 0.000 2.046 120 L HA -0.185 4.244 4.340 0.147 0.000 0.208 120 L C 2.420 179.250 176.870 -0.066 0.000 1.077 120 L CA 0.867 55.630 54.840 -0.128 0.000 0.747 120 L CB -0.481 41.534 42.059 -0.072 0.000 0.896 120 L HN 0.179 nan 8.230 nan 0.000 0.432 121 L N -0.514 120.658 121.223 -0.084 0.000 2.131 121 L HA -0.178 4.250 4.340 0.147 0.000 0.210 121 L C 2.559 179.419 176.870 -0.015 0.000 1.092 121 L CA 1.047 55.780 54.840 -0.178 0.000 0.759 121 L CB -0.623 41.202 42.059 -0.390 0.000 0.903 121 L HN 0.256 nan 8.230 nan 0.000 0.435 122 A N -1.017 121.770 122.820 -0.055 0.000 2.208 122 A HA 0.002 4.410 4.320 0.147 0.000 0.209 122 A C 1.864 179.438 177.584 -0.016 0.000 1.161 122 A CA 1.332 53.363 52.037 -0.010 0.000 0.782 122 A CB -0.361 18.591 19.000 -0.079 0.000 0.816 122 A HN 0.521 nan 8.150 nan 0.000 0.477 123 T N -3.668 110.853 114.554 -0.055 0.000 3.431 123 T HA 0.148 4.587 4.350 0.147 0.000 0.207 123 T C 1.710 176.336 174.700 -0.124 0.000 0.979 123 T CA 0.568 62.620 62.100 -0.080 0.000 1.141 123 T CB -0.249 68.554 68.868 -0.108 0.000 1.278 123 T HN 0.101 nan 8.240 nan 0.000 0.334 124 K N 0.241 120.483 120.400 -0.263 0.000 2.103 124 K HA -0.075 4.334 4.320 0.147 0.000 0.207 124 K C 0.580 176.860 176.600 -0.532 0.000 1.048 124 K CA 1.404 57.398 56.287 -0.490 0.000 0.930 124 K CB -0.147 31.862 32.500 -0.818 0.000 0.716 124 K HN 0.501 nan 8.250 nan 0.000 0.444 125 Y N 1.606 121.854 120.300 -0.086 0.000 2.720 125 Y HA 0.136 4.775 4.550 0.148 0.000 0.277 125 Y C -0.349 175.625 175.900 0.122 0.000 1.144 125 Y CA -0.822 57.255 58.100 -0.039 0.000 1.221 125 Y CB -0.169 38.205 38.460 -0.143 0.000 1.163 125 Y HN 0.145 nan 8.280 nan 0.000 0.537 126 Q N -0.151 119.767 119.800 0.197 0.000 2.333 126 Q HA 0.270 4.698 4.340 0.147 0.000 0.299 126 Q C 1.160 177.277 176.000 0.196 0.000 1.067 126 Q CA 1.085 57.008 55.803 0.200 0.000 0.943 126 Q CB 0.487 29.282 28.738 0.095 0.000 1.233 126 Q HN 0.574 nan 8.270 nan 0.000 0.401 127 G N 2.217 111.099 108.800 0.135 0.000 2.195 127 G HA2 -0.399 3.650 3.960 0.147 0.000 0.246 127 G HA3 -0.399 3.650 3.960 0.147 0.000 0.246 127 G C 0.275 175.167 174.900 -0.014 0.000 0.984 127 G CA 0.399 45.520 45.100 0.035 0.000 0.633 127 G HN 1.030 nan 8.290 nan 0.000 0.525 128 Y N 1.571 121.863 120.300 -0.013 0.000 2.274 128 Y HA 0.077 4.715 4.550 0.147 0.000 0.290 128 Y C 1.961 177.782 175.900 -0.131 0.000 1.145 128 Y CA 1.615 59.671 58.100 -0.074 0.000 1.203 128 Y CB -0.240 38.171 38.460 -0.082 0.000 0.984 128 Y HN 0.300 nan 8.280 nan 0.000 0.533 129 D N 1.071 120.895 120.400 -0.959 0.000 2.339 129 D HA 0.173 4.902 4.640 0.147 0.000 0.217 129 D C 0.758 176.802 176.300 -0.427 0.000 1.050 129 D CA 0.296 53.801 54.000 -0.825 0.000 0.856 129 D CB -0.493 39.679 40.800 -1.046 0.000 0.922 129 D HN 0.470 nan 8.370 nan 0.000 0.518 130 A N 0.805 123.416 122.820 -0.348 0.000 2.531 130 A HA 0.019 4.427 4.320 0.147 0.000 0.236 130 A C 0.622 178.000 177.584 -0.343 0.000 1.062 130 A CA -0.309 51.554 52.037 -0.290 0.000 0.760 130 A CB -0.109 18.730 19.000 -0.269 0.000 0.995 130 A HN 0.336 nan 8.150 nan 0.000 0.501 131 N N 1.011 119.509 118.700 -0.337 0.000 2.454 131 N HA 0.331 5.159 4.740 0.147 0.000 0.254 131 N C 0.737 176.036 175.510 -0.352 0.000 1.228 131 N CA 1.453 54.292 53.050 -0.351 0.000 0.900 131 N CB 0.300 38.420 38.487 -0.612 0.000 1.089 131 N HN 1.430 nan 8.380 nan 0.000 0.449 132 G N 2.424 111.086 108.800 -0.229 0.000 2.750 132 G HA2 -0.234 3.814 3.960 0.147 0.000 0.228 132 G HA3 -0.234 3.814 3.960 0.147 0.000 0.228 132 G C -0.157 174.339 174.900 -0.673 0.000 1.367 132 G CA -0.200 44.792 45.100 -0.179 0.000 0.871 132 G HN 0.884 nan 8.290 nan 0.000 0.560 133 H N -0.309 118.584 119.070 -0.294 0.000 3.052 133 H HA 0.135 4.779 4.556 0.147 0.000 0.257 133 H C 1.651 176.909 175.328 -0.116 0.000 1.193 133 H CA 0.808 56.667 56.048 -0.314 0.000 1.072 133 H CB 0.297 29.618 29.762 -0.736 0.000 1.685 133 H HN 0.657 nan 8.280 nan 0.000 0.630 134 Y N 0.582 120.994 120.300 0.186 0.000 2.516 134 Y HA 0.111 4.749 4.550 0.146 0.000 0.291 134 Y C -0.083 175.885 175.900 0.113 0.000 1.131 134 Y CA -0.351 57.857 58.100 0.181 0.000 1.281 134 Y CB -0.846 37.730 38.460 0.194 0.000 1.013 134 Y HN -0.117 nan 8.280 nan 0.000 0.554 135 N N 2.273 120.920 118.700 -0.088 0.000 2.437 135 N HA 0.092 4.920 4.740 0.147 0.000 0.243 135 N C -0.803 174.722 175.510 0.025 0.000 1.041 135 N CA -0.538 52.516 53.050 0.005 0.000 0.940 135 N CB 0.760 39.208 38.487 -0.065 0.000 1.133 135 N HN 0.164 nan 8.380 nan 0.000 0.506 136 K N 2.611 123.066 120.400 0.093 0.000 2.472 136 K HA 0.012 4.421 4.320 0.147 0.000 0.280 136 K C 0.171 176.841 176.600 0.117 0.000 1.028 136 K CA -0.343 56.021 56.287 0.127 0.000 1.045 136 K CB 0.308 32.882 32.500 0.125 0.000 0.902 136 K HN 0.399 nan 8.250 nan 0.000 0.478 137 V N 2.114 122.120 119.914 0.154 0.000 3.083 137 V HA 0.132 4.341 4.120 0.147 0.000 0.306 137 V C 0.699 176.897 176.094 0.174 0.000 1.077 137 V CA -0.763 61.622 62.300 0.142 0.000 1.073 137 V CB 0.995 32.875 31.823 0.095 0.000 1.081 137 V HN 0.793 nan 8.190 nan 0.000 0.474 138 H N 1.920 121.066 119.070 0.127 0.000 3.092 138 H HA -0.045 4.600 4.556 0.147 0.000 0.332 138 H C 1.478 176.880 175.328 0.124 0.000 1.029 138 H CA 1.386 57.532 56.048 0.164 0.000 1.376 138 H CB 0.958 30.912 29.762 0.319 0.000 1.329 138 H HN 1.042 nan 8.280 nan 0.000 0.598 139 E N 2.992 123.224 120.200 0.054 0.000 2.118 139 E HA -0.215 4.224 4.350 0.147 0.000 0.195 139 E C 0.725 177.467 176.600 0.237 0.000 0.992 139 E CA 1.446 57.922 56.400 0.127 0.000 0.804 139 E CB 0.059 29.782 29.700 0.037 0.000 0.741 139 E HN 0.595 nan 8.360 nan 0.000 0.458 140 D N 1.339 122.037 120.400 0.497 0.000 2.149 140 D HA -0.135 4.594 4.640 0.147 0.000 0.198 140 D C 2.069 178.477 176.300 0.180 0.000 0.990 140 D CA 0.929 55.138 54.000 0.348 0.000 0.839 140 D CB -0.232 40.813 40.800 0.408 0.000 0.948 140 D HN 0.287 nan 8.370 nan 0.000 0.460 141 L N 0.102 121.332 121.223 0.011 0.000 2.456 141 L HA -0.010 4.418 4.340 0.147 0.000 0.224 141 L C 2.227 178.894 176.870 -0.339 0.000 1.148 141 L CA 0.406 55.037 54.840 -0.349 0.000 0.825 141 L CB -0.288 41.544 42.059 -0.379 0.000 0.937 141 L HN 0.000 nan 8.230 nan 0.000 0.450 142 M N -0.808 118.676 119.600 -0.193 0.000 2.558 142 M HA 0.065 4.634 4.480 0.147 0.000 0.255 142 M C 0.543 176.793 176.300 -0.084 0.000 1.113 142 M CA 0.541 55.695 55.300 -0.244 0.000 1.097 142 M CB 0.015 32.605 32.600 -0.016 0.000 1.426 142 M HN 0.110 nan 8.290 nan 0.000 0.488 143 L N 1.149 122.361 121.223 -0.017 0.000 2.436 143 L HA 0.254 4.683 4.340 0.147 0.000 0.265 143 L C -2.089 174.811 176.870 0.049 0.000 1.168 143 L CA -2.119 52.748 54.840 0.044 0.000 0.815 143 L CB -0.382 41.723 42.059 0.076 0.000 1.109 143 L HN -0.242 nan 8.230 nan 0.000 0.462 144 P HA -0.142 nan 4.420 nan 0.000 0.264 144 P C 0.343 177.726 177.300 0.139 0.000 1.179 144 P CA 0.201 63.392 63.100 0.151 0.000 0.763 144 P CB 0.286 32.086 31.700 0.166 0.000 0.806 145 F N 3.369 123.294 119.950 -0.040 0.000 2.120 145 F HA -0.268 4.348 4.527 0.149 0.000 0.300 145 F C 1.672 177.379 175.800 -0.155 0.000 1.095 145 F CA 1.955 59.815 58.000 -0.233 0.000 1.249 145 F CB -0.457 38.211 39.000 -0.553 0.000 0.995 145 F HN 0.292 nan 8.300 nan 0.000 0.480 146 D N 0.073 120.427 120.400 -0.077 0.000 2.144 146 D HA -0.153 4.576 4.640 0.147 0.000 0.199 146 D C 2.188 178.397 176.300 -0.152 0.000 0.984 146 D CA 1.409 55.319 54.000 -0.150 0.000 0.834 146 D CB -0.276 40.562 40.800 0.063 0.000 0.955 146 D HN 0.498 nan 8.370 nan 0.000 0.465 147 E N -0.350 119.819 120.200 -0.051 0.000 2.106 147 E HA -0.140 4.299 4.350 0.147 0.000 0.192 147 E C 1.913 178.458 176.600 -0.092 0.000 0.984 147 E CA 0.291 56.663 56.400 -0.045 0.000 0.806 147 E CB -0.174 29.537 29.700 0.018 0.000 0.750 147 E HN 0.263 nan 8.360 nan 0.000 0.458 148 F N 1.753 121.548 119.950 -0.258 0.000 2.069 148 F HA -0.204 4.412 4.527 0.148 0.000 0.298 148 F C 1.880 177.436 175.800 -0.407 0.000 1.113 148 F CA 1.383 59.188 58.000 -0.326 0.000 1.214 148 F CB -0.227 38.539 39.000 -0.389 0.000 0.978 148 F HN -0.107 nan 8.300 nan 0.000 0.474 149 L N 0.279 121.135 121.223 -0.611 0.000 2.017 149 L HA -0.212 4.217 4.340 0.147 0.000 0.208 149 L C 2.904 179.504 176.870 -0.450 0.000 1.073 149 L CA 1.298 55.734 54.840 -0.673 0.000 0.745 149 L CB -1.416 40.220 42.059 -0.704 0.000 0.894 149 L HN 0.289 nan 8.230 nan 0.000 0.432 150 A N 0.040 122.673 122.820 -0.312 0.000 1.892 150 A HA -0.267 4.141 4.320 0.147 0.000 0.218 150 A C 2.232 179.694 177.584 -0.203 0.000 1.188 150 A CA 1.971 53.886 52.037 -0.204 0.000 0.631 150 A CB -0.860 18.062 19.000 -0.129 0.000 0.822 150 A HN 0.327 nan 8.150 nan 0.000 0.447 151 L N 0.144 121.230 121.223 -0.227 0.000 2.127 151 L HA -0.135 4.293 4.340 0.147 0.000 0.211 151 L C 1.206 177.937 176.870 -0.232 0.000 1.089 151 L CA 1.968 56.689 54.840 -0.198 0.000 0.757 151 L CB -0.510 41.435 42.059 -0.190 0.000 0.899 151 L HN 0.397 nan 8.230 nan 0.000 0.434 152 N N -0.504 117.991 118.700 -0.342 0.000 2.230 152 N HA 0.155 4.984 4.740 0.147 0.000 0.202 152 N C 0.992 176.349 175.510 -0.256 0.000 1.119 152 N CA 0.793 53.649 53.050 -0.322 0.000 0.851 152 N CB 0.475 38.680 38.487 -0.469 0.000 0.990 152 N HN 0.378 nan 8.380 nan 0.000 0.497 153 G N 0.785 109.451 108.800 -0.224 0.000 2.249 153 G HA2 -0.283 3.765 3.960 0.147 0.000 0.273 153 G HA3 -0.283 3.765 3.960 0.147 0.000 0.273 153 G C 0.395 175.191 174.900 -0.174 0.000 1.036 153 G CA 0.299 45.298 45.100 -0.169 0.000 0.824 153 G HN 0.439 nan 8.290 nan 0.000 0.504 154 C N -0.296 118.864 119.300 -0.235 0.000 2.741 154 C HA 0.394 4.942 4.460 0.147 0.000 0.267 154 C C 1.888 176.738 174.990 -0.234 0.000 1.549 154 C CA -0.225 58.658 59.018 -0.225 0.000 1.772 154 C CB -0.162 27.407 27.740 -0.285 0.000 2.962 154 C HN 0.638 nan 8.230 nan 0.000 0.514 155 E N 2.347 122.430 120.200 -0.194 0.000 2.114 155 E HA -0.214 4.225 4.350 0.147 0.000 0.199 155 E C 2.232 178.775 176.600 -0.094 0.000 1.008 155 E CA 1.833 58.136 56.400 -0.162 0.000 0.810 155 E CB -0.150 29.491 29.700 -0.098 0.000 0.739 155 E HN 0.682 nan 8.360 nan 0.000 0.456 156 A N 0.575 123.363 122.820 -0.054 0.000 2.172 156 A HA 0.048 4.456 4.320 0.147 0.000 0.216 156 A C 2.214 179.821 177.584 0.039 0.000 1.154 156 A CA 1.246 53.284 52.037 0.002 0.000 0.701 156 A CB -0.532 18.469 19.000 0.002 0.000 0.789 156 A HN 0.271 nan 8.150 nan 0.000 0.465 157 A N 0.944 123.769 122.820 0.009 0.000 2.121 157 A HA -0.129 4.280 4.320 0.147 0.000 0.218 157 A C 2.136 179.867 177.584 0.246 0.000 1.154 157 A CA 1.244 53.355 52.037 0.123 0.000 0.679 157 A CB -0.538 18.454 19.000 -0.013 0.000 0.795 157 A HN 0.744 nan 8.150 nan 0.000 0.458 158 R N -0.091 120.481 120.500 0.119 0.000 2.127 158 R HA -0.187 4.242 4.340 0.147 0.000 0.238 158 R C 0.790 177.333 176.300 0.405 0.000 1.134 158 R CA 1.873 58.156 56.100 0.304 0.000 0.975 158 R CB -0.742 29.721 30.300 0.271 0.000 0.865 158 R HN 0.271 nan 8.270 nan 0.000 0.447 159 D N 0.884 121.430 120.400 0.243 0.000 2.178 159 D HA -0.127 4.601 4.640 0.147 0.000 0.201 159 D C 1.732 178.109 176.300 0.129 0.000 0.980 159 D CA 0.959 55.058 54.000 0.164 0.000 0.842 159 D CB -0.016 40.831 40.800 0.079 0.000 0.948 159 D HN 0.225 nan 8.370 nan 0.000 0.472 160 L N -1.083 120.239 121.223 0.165 0.000 2.168 160 L HA 0.092 4.521 4.340 0.147 0.000 0.203 160 L C 1.805 178.656 176.870 -0.032 0.000 1.078 160 L CA 1.049 55.904 54.840 0.025 0.000 0.780 160 L CB -0.323 41.719 42.059 -0.029 0.000 0.939 160 L HN 0.126 nan 8.230 nan 0.000 0.451 161 W N -0.386 120.932 121.300 0.030 0.000 2.425 161 W HA -0.119 4.629 4.660 0.147 0.000 0.277 161 W C 2.415 179.050 176.519 0.194 0.000 1.231 161 W CA 1.219 58.578 57.345 0.022 0.000 1.248 161 W CB 0.036 29.500 29.460 0.006 0.000 1.117 161 W HN 0.249 nan 8.180 nan 0.000 0.568 162 I N 0.997 121.873 120.570 0.510 0.000 2.315 162 I HA -0.332 3.927 4.170 0.147 0.000 0.248 162 I C 1.963 178.110 176.117 0.049 0.000 1.117 162 I CA 1.358 62.816 61.300 0.264 0.000 1.404 162 I CB -0.273 37.856 38.000 0.214 0.000 1.071 162 I HN -0.151 nan 8.210 nan 0.000 0.419 163 N N 1.726 120.421 118.700 -0.008 0.000 2.058 163 N HA -0.100 4.728 4.740 0.147 0.000 0.191 163 N C -1.270 173.989 175.510 -0.419 0.000 1.037 163 N CA 1.559 54.586 53.050 -0.038 0.000 0.848 163 N CB -1.989 36.498 38.487 0.001 0.000 1.021 163 N HN 0.382 nan 8.380 nan 0.000 0.422 164 P HA 0.081 nan 4.420 nan 0.000 0.255 164 P C 0.291 177.195 177.300 -0.659 0.000 1.427 164 P CA 0.300 62.370 63.100 -1.716 0.000 0.863 164 P CB -0.295 30.175 31.700 -2.050 0.000 1.444 165 F N -0.170 119.576 119.950 -0.340 0.000 2.362 165 F HA 0.130 4.747 4.527 0.151 0.000 0.264 165 F C 2.138 177.937 175.800 -0.001 0.000 0.905 165 F CA 0.851 58.887 58.000 0.059 0.000 1.142 165 F CB -0.235 38.810 39.000 0.074 0.000 1.250 165 F HN -0.310 nan 8.300 nan 0.000 0.771 166 T N 0.836 115.376 114.554 -0.023 0.000 2.732 166 T HA -0.051 4.388 4.350 0.147 0.000 0.261 166 T C 2.075 176.682 174.700 -0.154 0.000 1.040 166 T CA 1.413 63.379 62.100 -0.224 0.000 1.145 166 T CB -0.818 67.841 68.868 -0.347 0.000 0.866 166 T HN 0.308 nan 8.240 nan 0.000 0.427 167 A N 1.206 124.023 122.820 -0.005 0.000 1.986 167 A HA -0.058 4.350 4.320 0.147 0.000 0.220 167 A C 1.535 179.266 177.584 0.245 0.000 1.171 167 A CA 1.336 53.459 52.037 0.144 0.000 0.640 167 A CB -0.821 18.305 19.000 0.210 0.000 0.811 167 A HN 0.466 nan 8.150 nan 0.000 0.451 168 F N -0.612 119.209 119.950 -0.215 0.000 2.731 168 F HA 0.353 4.972 4.527 0.152 0.000 0.304 168 F C 1.871 177.018 175.800 -1.088 0.000 1.133 168 F CA -0.093 57.684 58.000 -0.372 0.000 1.380 168 F CB -0.606 38.297 39.000 -0.161 0.000 1.079 168 F HN 0.381 nan 8.300 nan 0.000 0.550 169 G N -1.015 107.165 108.800 -1.034 0.000 2.175 169 G HA2 -0.365 3.683 3.960 0.147 0.000 0.244 169 G HA3 -0.365 3.683 3.960 0.147 0.000 0.244 169 G C 0.792 175.253 174.900 -0.732 0.000 0.982 169 G CA 0.062 44.169 45.100 -1.655 0.000 0.641 169 G HN 0.366 nan 8.290 nan 0.000 0.527 170 Y N 1.231 121.183 120.300 -0.581 0.000 2.529 170 Y HA 0.412 5.051 4.550 0.148 0.000 0.290 170 Y C 1.988 177.662 175.900 -0.377 0.000 1.177 170 Y CA 1.127 58.741 58.100 -0.810 0.000 1.305 170 Y CB 0.047 37.363 38.460 -1.907 0.000 1.047 170 Y HN 1.203 nan 8.280 nan 0.000 0.522 171 G N -0.650 108.084 108.800 -0.111 0.000 2.526 171 G HA2 -0.168 3.881 3.960 0.147 0.000 0.250 171 G HA3 -0.168 3.881 3.960 0.147 0.000 0.250 171 G C -1.455 173.443 174.900 -0.004 0.000 1.289 171 G CA -0.991 44.173 45.100 0.107 0.000 0.947 171 G HN 0.304 nan 8.290 nan 0.000 0.517 172 H N -1.092 118.142 119.070 0.274 0.000 2.524 172 H HA 0.600 5.245 4.556 0.147 0.000 0.353 172 H C 0.765 176.285 175.328 0.321 0.000 1.136 172 H CA -0.674 55.505 56.048 0.219 0.000 1.193 172 H CB 1.213 31.186 29.762 0.351 0.000 1.558 172 H HN 0.376 nan 8.280 nan 0.000 0.515 173 F N 0.366 120.545 119.950 0.382 0.000 2.451 173 F HA -0.151 4.464 4.527 0.148 0.000 0.299 173 F C 1.553 177.509 175.800 0.261 0.000 1.101 173 F CA 0.691 58.868 58.000 0.295 0.000 1.436 173 F CB 0.051 39.229 39.000 0.297 0.000 1.074 173 F HN 0.701 nan 8.300 nan 0.000 0.553 174 D N 0.178 120.855 120.400 0.462 0.000 2.309 174 D HA -0.213 4.516 4.640 0.147 0.000 0.212 174 D C 1.012 177.481 176.300 0.282 0.000 0.968 174 D CA 1.661 55.863 54.000 0.337 0.000 0.882 174 D CB -0.441 40.564 40.800 0.341 0.000 0.918 174 D HN 0.524 nan 8.370 nan 0.000 0.503 175 N N -1.263 117.618 118.700 0.302 0.000 2.113 175 N HA 0.017 4.846 4.740 0.147 0.000 0.236 175 N C -0.584 175.089 175.510 0.271 0.000 1.263 175 N CA -0.298 52.890 53.050 0.230 0.000 0.831 175 N CB 0.535 39.104 38.487 0.136 0.000 1.259 175 N HN -0.026 nan 8.380 nan 0.000 0.469 176 V N 2.924 123.047 119.914 0.350 0.000 2.479 176 V HA 0.309 4.517 4.120 0.147 0.000 0.281 176 V C -2.125 174.182 176.094 0.355 0.000 1.031 176 V CA -1.239 61.299 62.300 0.397 0.000 1.038 176 V CB 0.676 32.803 31.823 0.506 0.000 0.981 176 V HN 0.123 nan 8.190 nan 0.000 0.478 177 P HA 0.068 nan 4.420 nan 0.000 0.265 177 P C 0.589 177.911 177.300 0.037 0.000 1.193 177 P CA 0.139 63.336 63.100 0.161 0.000 0.765 177 P CB 0.743 32.481 31.700 0.063 0.000 0.823 178 A N 4.348 127.084 122.820 -0.140 0.000 1.978 178 A HA -0.193 4.215 4.320 0.147 0.000 0.220 178 A C 2.153 179.472 177.584 -0.442 0.000 1.170 178 A CA 2.068 53.913 52.037 -0.319 0.000 0.636 178 A CB -1.566 17.075 19.000 -0.599 0.000 0.810 178 A HN 0.556 nan 8.150 nan 0.000 0.448 179 A N -1.005 121.541 122.820 -0.456 0.000 1.927 179 A HA -0.188 4.221 4.320 0.147 0.000 0.220 179 A C 2.066 179.499 177.584 -0.252 0.000 1.185 179 A CA 1.938 53.716 52.037 -0.431 0.000 0.639 179 A CB -0.821 17.778 19.000 -0.668 0.000 0.820 179 A HN 0.623 nan 8.150 nan 0.000 0.451 180 Y N -0.439 119.869 120.300 0.013 0.000 2.184 180 Y HA -0.100 4.539 4.550 0.149 0.000 0.290 180 Y C 2.648 178.452 175.900 -0.160 0.000 1.129 180 Y CA 1.085 59.286 58.100 0.168 0.000 1.144 180 Y CB -0.910 37.864 38.460 0.524 0.000 0.995 180 Y HN 0.070 nan 8.280 nan 0.000 0.513 181 V N 0.241 120.054 119.914 -0.169 0.000 2.324 181 V HA -0.312 3.896 4.120 0.147 0.000 0.250 181 V C 2.095 177.901 176.094 -0.481 0.000 1.060 181 V CA 1.947 63.891 62.300 -0.595 0.000 1.042 181 V CB -0.795 30.201 31.823 -1.377 0.000 0.650 181 V HN 0.389 nan 8.190 nan 0.000 0.450 182 L N -1.319 119.664 121.223 -0.400 0.000 2.477 182 L HA 0.054 4.482 4.340 0.147 0.000 0.220 182 L C 2.355 179.198 176.870 -0.045 0.000 1.106 182 L CA 0.645 55.381 54.840 -0.174 0.000 0.851 182 L CB -0.289 41.656 42.059 -0.191 0.000 0.994 182 L HN 0.236 nan 8.230 nan 0.000 0.462 183 K N -0.793 119.497 120.400 -0.183 0.000 2.167 183 K HA -0.138 4.271 4.320 0.147 0.000 0.203 183 K C 1.863 178.310 176.600 -0.254 0.000 1.052 183 K CA 1.016 57.165 56.287 -0.229 0.000 0.956 183 K CB -0.001 32.352 32.500 -0.245 0.000 0.735 183 K HN 0.144 nan 8.250 nan 0.000 0.451 184 Y N 1.475 121.396 120.300 -0.632 0.000 2.174 184 Y HA 0.025 4.665 4.550 0.150 0.000 0.273 184 Y C 0.674 176.369 175.900 -0.342 0.000 1.087 184 Y CA 0.831 58.496 58.100 -0.724 0.000 1.078 184 Y CB -0.481 37.032 38.460 -1.578 0.000 1.010 184 Y HN -0.195 nan 8.280 nan 0.000 0.478 185 L N 3.925 124.734 121.223 -0.691 0.000 2.391 185 L HA 0.153 4.582 4.340 0.147 0.000 0.249 185 L C -0.347 176.497 176.870 -0.042 0.000 1.308 185 L CA -0.540 53.968 54.840 -0.554 0.000 1.209 185 L CB -1.060 40.601 42.059 -0.663 0.000 1.401 185 L HN 0.354 nan 8.230 nan 0.000 0.416 186 D N -0.532 119.862 120.400 -0.010 0.000 2.371 186 D HA -0.120 4.609 4.640 0.147 0.000 0.242 186 D C 1.053 177.500 176.300 0.245 0.000 1.218 186 D CA -0.343 53.794 54.000 0.229 0.000 0.945 186 D CB 0.715 41.569 40.800 0.090 0.000 1.137 186 D HN 0.083 nan 8.370 nan 0.000 0.464 187 F N 0.377 120.477 119.950 0.249 0.000 2.095 187 F HA -0.225 4.391 4.527 0.148 0.000 0.298 187 F C 2.274 178.093 175.800 0.031 0.000 1.104 187 F CA 1.379 59.486 58.000 0.178 0.000 1.232 187 F CB -0.226 38.892 39.000 0.196 0.000 0.987 187 F HN 0.165 nan 8.300 nan 0.000 0.475 188 V N -0.440 119.575 119.914 0.169 0.000 2.282 188 V HA -0.382 3.827 4.120 0.147 0.000 0.249 188 V C 2.304 178.349 176.094 -0.083 0.000 1.057 188 V CA 2.528 64.851 62.300 0.038 0.000 1.032 188 V CB -1.126 30.733 31.823 0.059 0.000 0.645 188 V HN 0.414 nan 8.190 nan 0.000 0.447 189 T N -0.529 113.968 114.554 -0.095 0.000 2.777 189 T HA -0.239 4.199 4.350 0.147 0.000 0.266 189 T C 1.850 176.397 174.700 -0.254 0.000 1.040 189 T CA 2.026 64.034 62.100 -0.152 0.000 1.141 189 T CB -0.320 68.465 68.868 -0.138 0.000 0.868 189 T HN 0.347 nan 8.240 nan 0.000 0.444 190 M N 0.939 120.305 119.600 -0.391 0.000 2.108 190 M HA -0.033 4.535 4.480 0.147 0.000 0.261 190 M C 1.899 177.921 176.300 -0.464 0.000 1.066 190 M CA 1.581 56.511 55.300 -0.617 0.000 1.107 190 M CB -0.430 31.545 32.600 -1.042 0.000 1.356 190 M HN 0.061 nan 8.290 nan 0.000 0.406 191 M N -0.990 118.351 119.600 -0.431 0.000 2.229 191 M HA -0.077 4.491 4.480 0.147 0.000 0.264 191 M C 2.218 178.397 176.300 -0.202 0.000 1.063 191 M CA 1.292 56.396 55.300 -0.327 0.000 1.114 191 M CB -1.584 30.841 32.600 -0.292 0.000 1.387 191 M HN 0.268 nan 8.290 nan 0.000 0.420 192 S N 0.573 116.173 115.700 -0.167 0.000 2.355 192 S HA -0.117 4.442 4.470 0.147 0.000 0.222 192 S C 1.743 176.264 174.600 -0.132 0.000 1.031 192 S CA 1.053 59.170 58.200 -0.138 0.000 0.993 192 S CB -0.505 62.609 63.200 -0.144 0.000 0.859 192 S HN 0.448 nan 8.310 nan 0.000 0.453 193 F N 2.666 122.465 119.950 -0.251 0.000 2.075 193 F HA -0.135 4.479 4.527 0.146 0.000 0.297 193 F C 2.380 178.045 175.800 -0.226 0.000 1.113 193 F CA 1.207 59.069 58.000 -0.229 0.000 1.218 193 F CB -0.772 38.063 39.000 -0.274 0.000 0.984 193 F HN 0.175 nan 8.300 nan 0.000 0.472 194 A N 0.248 123.005 122.820 -0.105 0.000 1.892 194 A HA -0.328 4.080 4.320 0.147 0.000 0.218 194 A C 2.253 179.691 177.584 -0.243 0.000 1.188 194 A CA 2.197 54.125 52.037 -0.183 0.000 0.631 194 A CB -1.009 17.879 19.000 -0.186 0.000 0.822 194 A HN 0.523 nan 8.150 nan 0.000 0.447 195 K N -1.154 119.119 120.400 -0.211 0.000 2.439 195 K HA 0.109 4.517 4.320 0.147 0.000 0.197 195 K C 1.011 177.491 176.600 -0.200 0.000 1.041 195 K CA 0.904 57.086 56.287 -0.175 0.000 0.970 195 K CB -0.407 32.014 32.500 -0.132 0.000 0.773 195 K HN 0.829 nan 8.250 nan 0.000 0.479 196 G N 1.684 110.310 108.800 -0.291 0.000 2.143 196 G HA2 -0.240 3.809 3.960 0.147 0.000 0.248 196 G HA3 -0.240 3.809 3.960 0.147 0.000 0.248 196 G C -0.307 174.481 174.900 -0.186 0.000 0.991 196 G CA 0.377 45.306 45.100 -0.285 0.000 0.689 196 G HN 0.506 nan 8.290 nan 0.000 0.522 197 D N 0.705 121.006 120.400 -0.164 0.000 2.608 197 D HA 0.432 5.160 4.640 0.147 0.000 0.224 197 D C 0.531 176.757 176.300 -0.124 0.000 1.123 197 D CA 0.075 54.011 54.000 -0.107 0.000 1.030 197 D CB -0.490 40.254 40.800 -0.093 0.000 1.093 197 D HN 0.407 nan 8.370 nan 0.000 0.497 198 L N 2.111 123.279 121.223 -0.091 0.000 2.385 198 L HA 0.434 4.863 4.340 0.147 0.000 0.273 198 L C -0.290 176.592 176.870 0.020 0.000 0.990 198 L CA -1.191 53.590 54.840 -0.099 0.000 0.821 198 L CB 1.599 43.606 42.059 -0.087 0.000 1.279 198 L HN 0.050 nan 8.230 nan 0.000 0.412 199 W N 2.088 123.231 121.300 -0.263 0.000 2.202 199 W HA 0.552 5.299 4.660 0.144 0.000 0.332 199 W C 0.588 176.761 176.519 -0.577 0.000 1.263 199 W CA -0.689 56.373 57.345 -0.471 0.000 1.223 199 W CB 0.981 30.099 29.460 -0.571 0.000 1.128 199 W HN 0.488 nan 8.180 nan 0.000 0.573 200 T N -1.191 113.032 114.554 -0.552 0.000 2.816 200 T HA 0.648 5.087 4.350 0.147 0.000 0.299 200 T C -1.410 172.900 174.700 -0.650 0.000 1.230 200 T CA -1.025 60.814 62.100 -0.435 0.000 1.007 200 T CB 2.016 70.843 68.868 -0.068 0.000 1.289 200 T HN 0.409 nan 8.240 nan 0.000 0.508 201 W N 0.056 121.421 121.300 0.108 0.000 2.839 201 W HA 0.586 5.339 4.660 0.154 0.000 0.334 201 W C 0.911 177.499 176.519 0.115 0.000 1.064 201 W CA -1.003 56.394 57.345 0.087 0.000 1.236 201 W CB 2.114 31.618 29.460 0.074 0.000 1.405 201 W HN 1.062 nan 8.180 nan 0.000 0.478 202 A N 1.587 124.591 122.820 0.307 0.000 1.933 202 A HA -0.180 4.228 4.320 0.147 0.000 0.218 202 A C 1.247 179.078 177.584 0.411 0.000 1.175 202 A CA 1.735 53.997 52.037 0.375 0.000 0.628 202 A CB -0.202 18.984 19.000 0.310 0.000 0.814 202 A HN 0.536 nan 8.150 nan 0.000 0.444 203 D N -0.858 119.729 120.400 0.312 0.000 2.342 203 D HA 0.378 5.106 4.640 0.147 0.000 0.221 203 D C 0.802 177.209 176.300 0.178 0.000 1.101 203 D CA 1.181 55.317 54.000 0.228 0.000 0.837 203 D CB 0.072 40.973 40.800 0.169 0.000 0.938 203 D HN 0.629 nan 8.370 nan 0.000 0.508 204 G N 0.827 109.773 108.800 0.243 0.000 2.719 204 G HA2 -0.262 3.787 3.960 0.147 0.000 0.686 204 G HA3 -0.262 3.787 3.960 0.147 0.000 0.686 204 G C 1.088 176.024 174.900 0.060 0.000 1.201 204 G CA -0.087 45.117 45.100 0.175 0.000 0.768 204 G HN 0.061 nan 8.290 nan 0.000 0.629 205 T N -1.445 113.125 114.554 0.028 0.000 2.849 205 T HA -0.233 4.205 4.350 0.147 0.000 0.270 205 T C 2.034 176.590 174.700 -0.239 0.000 1.066 205 T CA 2.224 64.143 62.100 -0.302 0.000 1.130 205 T CB -0.157 68.593 68.868 -0.198 0.000 0.864 205 T HN 0.857 nan 8.240 nan 0.000 0.481 206 Q N 0.894 120.641 119.800 -0.089 0.000 2.170 206 Q HA -0.017 4.412 4.340 0.147 0.000 0.203 206 Q C 2.538 178.468 176.000 -0.117 0.000 0.976 206 Q CA 1.190 56.975 55.803 -0.030 0.000 0.858 206 Q CB -0.523 28.187 28.738 -0.046 0.000 0.907 206 Q HN 0.725 nan 8.270 nan 0.000 0.433 207 A N 1.769 124.453 122.820 -0.226 0.000 1.865 207 A HA -0.257 4.151 4.320 0.147 0.000 0.217 207 A C 2.156 179.332 177.584 -0.679 0.000 1.191 207 A CA 2.051 53.829 52.037 -0.432 0.000 0.623 207 A CB -0.908 17.931 19.000 -0.268 0.000 0.826 207 A HN 0.707 nan 8.150 nan 0.000 0.444 208 M N -2.659 116.626 119.600 -0.525 0.000 2.279 208 M HA -0.068 4.500 4.480 0.147 0.000 0.264 208 M C 1.758 177.731 176.300 -0.545 0.000 1.062 208 M CA 1.861 56.851 55.300 -0.517 0.000 1.099 208 M CB -0.785 31.425 32.600 -0.650 0.000 1.394 208 M HN 0.207 nan 8.290 nan 0.000 0.426 209 F N 1.563 121.348 119.950 -0.276 0.000 2.234 209 F HA 0.048 4.663 4.527 0.146 0.000 0.296 209 F C 2.382 178.113 175.800 -0.115 0.000 1.089 209 F CA 1.222 59.120 58.000 -0.170 0.000 1.343 209 F CB -0.537 38.361 39.000 -0.170 0.000 1.040 209 F HN 0.211 nan 8.300 nan 0.000 0.498 210 E N -0.601 119.585 120.200 -0.023 0.000 2.085 210 E HA -0.231 4.207 4.350 0.147 0.000 0.194 210 E C 1.824 178.451 176.600 0.045 0.000 0.994 210 E CA 1.745 58.130 56.400 -0.025 0.000 0.801 210 E CB -0.350 29.285 29.700 -0.109 0.000 0.743 210 E HN 0.622 nan 8.360 nan 0.000 0.453 211 H N -0.384 118.679 119.070 -0.013 0.000 2.436 211 H HA -0.055 4.592 4.556 0.152 0.000 0.294 211 H C 2.131 177.441 175.328 -0.030 0.000 1.048 211 H CA 0.342 56.373 56.048 -0.028 0.000 1.353 211 H CB 0.170 29.899 29.762 -0.055 0.000 1.414 211 H HN 0.051 nan 8.280 nan 0.000 0.536 212 L N 1.519 122.777 121.223 0.059 0.000 2.017 212 L HA -0.194 4.235 4.340 0.147 0.000 0.208 212 L C 2.003 178.913 176.870 0.067 0.000 1.073 212 L CA 1.742 56.599 54.840 0.027 0.000 0.745 212 L CB -0.738 41.316 42.059 -0.008 0.000 0.894 212 L HN 0.158 nan 8.230 nan 0.000 0.432 213 N N -0.145 118.613 118.700 0.097 0.000 2.036 213 N HA -0.238 4.590 4.740 0.147 0.000 0.195 213 N C 1.827 177.393 175.510 0.094 0.000 1.037 213 N CA 2.052 55.166 53.050 0.107 0.000 0.855 213 N CB -0.407 38.147 38.487 0.111 0.000 1.033 213 N HN 0.515 nan 8.380 nan 0.000 0.423 214 A N -0.817 122.058 122.820 0.092 0.000 1.940 214 A HA -0.162 4.247 4.320 0.147 0.000 0.219 214 A C 2.273 179.885 177.584 0.046 0.000 1.176 214 A CA 2.408 54.488 52.037 0.072 0.000 0.631 214 A CB -1.421 17.628 19.000 0.081 0.000 0.814 214 A HN 0.648 nan 8.150 nan 0.000 0.446 215 T N -2.213 112.366 114.554 0.042 0.000 3.055 215 T HA 0.252 4.691 4.350 0.147 0.000 0.265 215 T C 0.711 175.426 174.700 0.025 0.000 1.111 215 T CA -0.007 62.105 62.100 0.019 0.000 1.118 215 T CB -0.579 68.291 68.868 0.004 0.000 0.909 215 T HN 0.246 nan 8.240 nan 0.000 0.501 216 L N 1.940 123.196 121.223 0.055 0.000 2.461 216 L HA 0.206 4.634 4.340 0.147 0.000 0.272 216 L C 2.016 178.918 176.870 0.053 0.000 1.197 216 L CA -0.092 54.809 54.840 0.102 0.000 0.836 216 L CB 0.594 42.766 42.059 0.188 0.000 1.105 216 L HN 0.272 nan 8.230 nan 0.000 0.477 217 E N 1.671 121.888 120.200 0.028 0.000 2.110 217 E HA -0.153 4.286 4.350 0.147 0.000 0.193 217 E C -0.009 176.284 176.600 -0.512 0.000 0.988 217 E CA 0.985 57.242 56.400 -0.238 0.000 0.804 217 E CB 0.274 29.819 29.700 -0.258 0.000 0.745 217 E HN 0.521 nan 8.360 nan 0.000 0.458 218 H N 0.665 119.714 119.070 -0.035 0.000 2.645 218 H HA 0.324 4.967 4.556 0.146 0.000 0.257 218 H C -2.413 172.956 175.328 0.069 0.000 1.269 218 H CA -2.397 53.578 56.048 -0.122 0.000 1.409 218 H CB 0.916 30.381 29.762 -0.495 0.000 1.434 218 H HN 0.146 nan 8.280 nan 0.000 0.505 219 P HA 0.025 nan 4.420 nan 0.000 0.270 219 P C 0.162 177.548 177.300 0.144 0.000 1.223 219 P CA -0.255 62.931 63.100 0.144 0.000 0.785 219 P CB 0.755 32.513 31.700 0.097 0.000 0.923 220 A N 1.924 124.826 122.820 0.137 0.000 2.531 220 A HA -0.013 4.395 4.320 0.147 0.000 0.236 220 A C 0.265 177.912 177.584 0.105 0.000 1.062 220 A CA 0.136 52.247 52.037 0.123 0.000 0.760 220 A CB -0.532 18.528 19.000 0.100 0.000 0.995 220 A HN 0.546 nan 8.150 nan 0.000 0.501 221 E N 1.307 121.573 120.200 0.110 0.000 2.223 221 E HA 0.221 4.659 4.350 0.147 0.000 0.282 221 E C 0.138 176.798 176.600 0.101 0.000 1.046 221 E CA 0.010 56.480 56.400 0.117 0.000 0.857 221 E CB 0.604 30.400 29.700 0.160 0.000 1.055 221 E HN 0.571 nan 8.360 nan 0.000 0.409 222 R N 2.482 123.030 120.500 0.080 0.000 2.691 222 R HA 0.324 4.753 4.340 0.147 0.000 0.259 222 R C 0.167 176.490 176.300 0.037 0.000 1.048 222 R CA -0.882 55.245 56.100 0.046 0.000 1.086 222 R CB 0.714 31.039 30.300 0.042 0.000 1.166 222 R HN 0.557 nan 8.270 nan 0.000 0.526 223 N N -0.887 117.814 118.700 0.002 0.000 2.725 223 N HA -0.146 4.683 4.740 0.147 0.000 0.249 223 N C -1.054 174.434 175.510 -0.035 0.000 1.103 223 N CA 0.612 53.654 53.050 -0.014 0.000 0.707 223 N CB -1.180 37.312 38.487 0.007 0.000 1.043 223 N HN 0.194 nan 8.380 nan 0.000 0.553 224 V N 1.038 120.926 119.914 -0.043 0.000 2.368 224 V HA 0.128 4.337 4.120 0.147 0.000 0.266 224 V C 0.483 176.481 176.094 -0.159 0.000 1.045 224 V CA -0.475 61.764 62.300 -0.101 0.000 0.899 224 V CB 1.642 33.447 31.823 -0.029 0.000 1.006 224 V HN 0.057 nan 8.190 nan 0.000 0.470 225 D N 5.660 125.937 120.400 -0.205 0.000 2.456 225 D HA 0.297 5.026 4.640 0.147 0.000 0.219 225 D C -0.004 176.143 176.300 -0.255 0.000 1.126 225 D CA -0.291 53.586 54.000 -0.204 0.000 0.890 225 D CB 0.525 41.229 40.800 -0.160 0.000 1.025 225 D HN 0.440 nan 8.370 nan 0.000 0.511 226 I N 3.057 123.464 120.570 -0.271 0.000 2.452 226 I HA 0.045 4.304 4.170 0.147 0.000 0.287 226 I C 1.818 177.808 176.117 -0.212 0.000 1.079 226 I CA -0.023 61.130 61.300 -0.245 0.000 1.387 226 I CB 1.262 39.130 38.000 -0.219 0.000 1.404 226 I HN 0.372 nan 8.210 nan 0.000 0.522 227 T N 3.024 117.523 114.554 -0.092 0.000 3.040 227 T HA 0.253 4.692 4.350 0.147 0.000 0.252 227 T C 0.865 175.607 174.700 0.070 0.000 1.064 227 T CA 0.034 62.115 62.100 -0.032 0.000 1.110 227 T CB 0.384 69.229 68.868 -0.038 0.000 0.921 227 T HN 0.513 nan 8.240 nan 0.000 0.480 228 R N -0.182 120.406 120.500 0.147 0.000 2.594 228 R HA 0.608 5.036 4.340 0.147 0.000 0.265 228 R C -1.988 174.518 176.300 0.344 0.000 1.070 228 R CA -0.648 55.580 56.100 0.213 0.000 0.909 228 R CB 1.978 32.324 30.300 0.077 0.000 1.243 228 R HN 0.240 nan 8.270 nan 0.000 0.455 229 I N 2.183 122.928 120.570 0.291 0.000 2.466 229 I HA 0.335 4.594 4.170 0.147 0.000 0.289 229 I C -0.042 176.208 176.117 0.220 0.000 1.026 229 I CA -0.697 60.781 61.300 0.295 0.000 1.078 229 I CB 2.334 40.532 38.000 0.328 0.000 1.249 229 I HN 0.646 nan 8.210 nan 0.000 0.429 230 T N 2.369 117.092 114.554 0.282 0.000 2.908 230 T HA 0.633 5.071 4.350 0.147 0.000 0.290 230 T C -0.279 174.571 174.700 0.250 0.000 1.034 230 T CA -0.978 61.264 62.100 0.236 0.000 1.010 230 T CB 2.086 71.103 68.868 0.248 0.000 1.068 230 T HN 0.595 nan 8.240 nan 0.000 0.481 231 R N 1.584 122.194 120.500 0.183 0.000 2.629 231 R HA 0.383 4.811 4.340 0.147 0.000 0.277 231 R C -0.918 175.455 176.300 0.122 0.000 1.637 231 R CA -0.538 55.636 56.100 0.123 0.000 1.663 231 R CB 0.724 31.071 30.300 0.077 0.000 1.228 231 R HN 0.632 nan 8.270 nan 0.000 0.632 232 E N 0.571 120.895 120.200 0.207 0.000 2.250 232 E HA 0.209 4.648 4.350 0.147 0.000 0.265 232 E C -0.115 176.574 176.600 0.148 0.000 1.033 232 E CA -0.725 55.771 56.400 0.159 0.000 0.888 232 E CB 0.691 30.484 29.700 0.155 0.000 1.151 232 E HN 0.177 nan 8.360 nan 0.000 0.412 233 D N 0.583 121.038 120.400 0.093 0.000 2.811 233 D HA -0.231 4.498 4.640 0.147 0.000 0.231 233 D C 0.699 177.031 176.300 0.054 0.000 1.157 233 D CA 1.351 55.396 54.000 0.076 0.000 0.716 233 D CB -1.371 39.490 40.800 0.102 0.000 1.077 233 D HN 0.898 nan 8.370 nan 0.000 0.428 234 G N -1.142 107.676 108.800 0.030 0.000 2.162 234 G HA2 -0.338 3.710 3.960 0.147 0.000 0.260 234 G HA3 -0.338 3.710 3.960 0.147 0.000 0.260 234 G C 0.289 175.176 174.900 -0.022 0.000 0.976 234 G CA 0.861 45.962 45.100 0.002 0.000 0.655 234 G HN 0.396 nan 8.290 nan 0.000 0.533 235 K N -0.592 119.779 120.400 -0.049 0.000 2.352 235 K HA 0.763 5.171 4.320 0.147 0.000 0.240 235 K C -0.300 176.126 176.600 -0.290 0.000 1.017 235 K CA -0.875 55.305 56.287 -0.177 0.000 0.851 235 K CB 2.325 34.676 32.500 -0.248 0.000 1.261 235 K HN 0.171 nan 8.250 nan 0.000 0.451 236 V N 2.187 121.909 119.914 -0.321 0.000 2.357 236 V HA 0.256 4.465 4.120 0.147 0.000 0.284 236 V C -0.855 175.026 176.094 -0.355 0.000 1.018 236 V CA -0.800 61.367 62.300 -0.222 0.000 0.841 236 V CB 0.653 32.447 31.823 -0.048 0.000 0.991 236 V HN 0.598 nan 8.190 nan 0.000 0.437 237 H N 4.811 123.917 119.070 0.061 0.000 2.541 237 H HA 0.599 5.243 4.556 0.147 0.000 0.316 237 H C -0.460 174.829 175.328 -0.065 0.000 1.043 237 H CA -0.358 55.677 56.048 -0.020 0.000 1.232 237 H CB 1.151 30.927 29.762 0.022 0.000 1.406 237 H HN 0.530 nan 8.280 nan 0.000 0.469 238 I N 4.645 125.213 120.570 -0.004 0.000 2.330 238 I HA 0.163 4.422 4.170 0.147 0.000 0.289 238 I C -0.246 175.835 176.117 -0.059 0.000 1.001 238 I CA -0.538 60.814 61.300 0.085 0.000 1.193 238 I CB 0.604 38.767 38.000 0.272 0.000 1.345 238 I HN 0.605 nan 8.210 nan 0.000 0.461 239 H N 4.699 123.841 119.070 0.121 0.000 2.476 239 H HA 0.430 5.074 4.556 0.146 0.000 0.328 239 H C 0.047 175.279 175.328 -0.160 0.000 1.073 239 H CA -0.395 55.664 56.048 0.020 0.000 1.229 239 H CB 1.811 31.595 29.762 0.036 0.000 1.432 239 H HN 0.580 nan 8.280 nan 0.000 0.477 240 T N -1.508 112.888 114.554 -0.265 0.000 2.883 240 T HA 0.133 4.571 4.350 0.147 0.000 0.284 240 T C 1.466 175.997 174.700 -0.282 0.000 1.041 240 T CA -0.285 61.551 62.100 -0.441 0.000 1.007 240 T CB 1.291 69.550 68.868 -1.015 0.000 1.220 240 T HN 0.511 nan 8.240 nan 0.000 0.552 241 T N -1.844 112.551 114.554 -0.265 0.000 2.951 241 T HA -0.003 4.436 4.350 0.147 0.000 0.268 241 T C 0.884 175.504 174.700 -0.133 0.000 1.073 241 T CA 1.136 63.142 62.100 -0.156 0.000 1.134 241 T CB -0.364 68.428 68.868 -0.128 0.000 0.884 241 T HN 0.591 nan 8.240 nan 0.000 0.479 242 D N -0.163 120.106 120.400 -0.217 0.000 2.394 242 D HA 0.186 4.915 4.640 0.147 0.000 0.226 242 D C 0.747 177.077 176.300 0.049 0.000 0.990 242 D CA 0.322 54.270 54.000 -0.086 0.000 0.902 242 D CB 0.408 41.173 40.800 -0.058 0.000 1.038 242 D HN 0.684 nan 8.370 nan 0.000 0.499 243 W N 1.522 122.837 121.300 0.026 0.000 3.038 243 W HA 0.511 5.259 4.660 0.146 0.000 0.347 243 W C -1.786 174.753 176.519 0.033 0.000 1.219 243 W CA -0.946 56.414 57.345 0.025 0.000 1.142 243 W CB 0.502 29.970 29.460 0.012 0.000 1.484 243 W HN -0.223 nan 8.180 nan 0.000 0.586 244 D N 0.032 120.743 120.400 0.518 0.000 2.879 244 D HA 0.677 5.405 4.640 0.147 0.000 0.236 244 D C -0.918 175.587 176.300 0.342 0.000 1.171 244 D CA -0.700 53.560 54.000 0.435 0.000 0.868 244 D CB 2.646 43.551 40.800 0.175 0.000 1.598 244 D HN 0.370 nan 8.370 nan 0.000 0.497 245 R N 0.328 121.007 120.500 0.297 0.000 2.817 245 R HA 0.580 5.009 4.340 0.147 0.000 0.268 245 R C -1.181 175.151 176.300 0.053 0.000 1.027 245 R CA -1.097 55.046 56.100 0.071 0.000 0.928 245 R CB 2.303 32.475 30.300 -0.213 0.000 1.228 245 R HN 0.619 nan 8.270 nan 0.000 0.469 246 E N 0.754 120.955 120.200 0.002 0.000 2.199 246 E HA 0.445 4.883 4.350 0.147 0.000 0.269 246 E C -1.258 175.310 176.600 -0.054 0.000 0.899 246 E CA -0.419 55.966 56.400 -0.025 0.000 0.772 246 E CB 1.778 31.490 29.700 0.020 0.000 1.155 246 E HN 0.499 nan 8.360 nan 0.000 0.408 247 S N 2.496 118.154 115.700 -0.069 0.000 2.671 247 S HA 0.272 4.830 4.470 0.147 0.000 0.299 247 S C -0.221 174.358 174.600 -0.036 0.000 1.116 247 S CA -0.835 57.347 58.200 -0.031 0.000 0.912 247 S CB 1.394 64.599 63.200 0.010 0.000 1.130 247 S HN 0.584 nan 8.310 nan 0.000 0.501 248 D N 0.168 120.575 120.400 0.012 0.000 2.301 248 D HA 0.165 4.893 4.640 0.147 0.000 0.206 248 D C 0.094 176.422 176.300 0.047 0.000 0.979 248 D CA 0.944 54.958 54.000 0.024 0.000 0.874 248 D CB 0.381 41.214 40.800 0.054 0.000 0.968 248 D HN 0.167 nan 8.370 nan 0.000 0.510 249 V N 1.260 121.227 119.914 0.088 0.000 2.841 249 V HA 0.348 4.556 4.120 0.147 0.000 0.310 249 V C -1.040 175.134 176.094 0.134 0.000 1.090 249 V CA -0.956 61.430 62.300 0.143 0.000 0.930 249 V CB 2.999 34.974 31.823 0.252 0.000 1.014 249 V HN -0.109 nan 8.190 nan 0.000 0.425 250 L N 4.648 125.945 121.223 0.124 0.000 2.325 250 L HA 0.720 5.149 4.340 0.147 0.000 0.281 250 L C -0.694 176.242 176.870 0.110 0.000 1.004 250 L CA -0.106 54.785 54.840 0.085 0.000 0.823 250 L CB 1.802 43.874 42.059 0.021 0.000 1.236 250 L HN 0.471 nan 8.230 nan 0.000 0.415 251 V N 6.581 126.556 119.914 0.101 0.000 2.347 251 V HA 0.394 4.602 4.120 0.147 0.000 0.280 251 V C 0.029 176.133 176.094 0.017 0.000 1.021 251 V CA -0.560 61.791 62.300 0.085 0.000 0.847 251 V CB 1.331 33.189 31.823 0.057 0.000 0.990 251 V HN 0.553 nan 8.190 nan 0.000 0.444 252 L N 5.055 126.252 121.223 -0.044 0.000 2.265 252 L HA 0.424 4.852 4.340 0.147 0.000 0.288 252 L C 1.124 177.998 176.870 0.007 0.000 1.058 252 L CA -0.044 54.753 54.840 -0.072 0.000 0.809 252 L CB 1.553 43.473 42.059 -0.231 0.000 1.179 252 L HN 0.838 nan 8.230 nan 0.000 0.429 253 T N -0.797 113.769 114.554 0.020 0.000 3.132 253 T HA 0.247 4.685 4.350 0.147 0.000 0.274 253 T C 0.145 174.854 174.700 0.016 0.000 1.011 253 T CA -0.293 61.826 62.100 0.032 0.000 0.899 253 T CB 0.011 68.905 68.868 0.044 0.000 1.089 253 T HN 0.275 nan 8.240 nan 0.000 0.543 254 V N -1.772 118.146 119.914 0.008 0.000 2.975 254 V HA 0.763 4.971 4.120 0.147 0.000 0.318 254 V C -2.926 173.152 176.094 -0.028 0.000 1.077 254 V CA -3.225 59.077 62.300 0.003 0.000 1.000 254 V CB 0.756 32.615 31.823 0.060 0.000 1.066 254 V HN -0.098 nan 8.190 nan 0.000 0.452 255 P HA 0.174 nan 4.420 nan 0.000 0.262 255 P C 0.692 177.964 177.300 -0.046 0.000 1.182 255 P CA 0.304 63.322 63.100 -0.137 0.000 0.761 255 P CB 0.331 31.735 31.700 -0.493 0.000 0.795 256 L N 2.687 123.848 121.223 -0.103 0.000 2.209 256 L HA -0.087 4.342 4.340 0.147 0.000 0.207 256 L C 2.334 179.246 176.870 0.070 0.000 1.094 256 L CA 0.920 55.631 54.840 -0.216 0.000 0.790 256 L CB -0.629 40.864 42.059 -0.943 0.000 0.932 256 L HN 0.463 nan 8.230 nan 0.000 0.447 257 E N 1.470 121.733 120.200 0.105 0.000 2.106 257 E HA -0.237 4.201 4.350 0.147 0.000 0.192 257 E C 1.670 178.348 176.600 0.131 0.000 0.984 257 E CA 1.222 57.733 56.400 0.184 0.000 0.806 257 E CB -0.191 29.610 29.700 0.168 0.000 0.750 257 E HN 0.438 nan 8.360 nan 0.000 0.458 258 K N -0.145 120.308 120.400 0.088 0.000 2.217 258 K HA -0.044 4.365 4.320 0.147 0.000 0.202 258 K C 2.000 178.680 176.600 0.134 0.000 1.051 258 K CA 1.063 57.411 56.287 0.102 0.000 0.952 258 K CB -0.347 32.179 32.500 0.043 0.000 0.736 258 K HN 0.088 nan 8.250 nan 0.000 0.453 259 F N 2.091 121.983 119.950 -0.096 0.000 2.171 259 F HA -0.138 4.475 4.527 0.145 0.000 0.300 259 F C 1.547 177.068 175.800 -0.464 0.000 1.090 259 F CA 1.162 58.869 58.000 -0.488 0.000 1.293 259 F CB -0.214 38.669 39.000 -0.196 0.000 1.013 259 F HN -0.123 nan 8.300 nan 0.000 0.486 260 L N 0.066 121.160 121.223 -0.215 0.000 2.129 260 L HA -0.263 4.166 4.340 0.147 0.000 0.212 260 L C 1.675 178.378 176.870 -0.279 0.000 1.087 260 L CA 1.522 56.224 54.840 -0.229 0.000 0.757 260 L CB -0.898 41.163 42.059 0.003 0.000 0.896 260 L HN 0.118 nan 8.230 nan 0.000 0.434 261 D N -1.043 119.237 120.400 -0.201 0.000 2.347 261 D HA -0.092 4.636 4.640 0.147 0.000 0.213 261 D C 0.969 177.256 176.300 -0.023 0.000 0.985 261 D CA 0.819 54.779 54.000 -0.066 0.000 0.879 261 D CB 0.175 41.008 40.800 0.054 0.000 0.919 261 D HN 0.621 nan 8.370 nan 0.000 0.526 262 Y N -0.877 119.329 120.300 -0.156 0.000 2.715 262 Y HA 0.466 5.108 4.550 0.153 0.000 0.255 262 Y C -0.038 175.746 175.900 -0.193 0.000 1.139 262 Y CA -1.001 57.023 58.100 -0.127 0.000 1.151 262 Y CB -0.132 38.292 38.460 -0.059 0.000 1.201 262 Y HN -0.183 nan 8.280 nan 0.000 0.556 263 S N -0.779 114.637 115.700 -0.474 0.000 2.618 263 S HA 0.315 4.874 4.470 0.147 0.000 0.277 263 S C -0.785 173.635 174.600 -0.301 0.000 1.138 263 S CA -0.670 57.213 58.200 -0.529 0.000 0.844 263 S CB 1.497 63.839 63.200 -1.430 0.000 1.127 263 S HN 0.288 nan 8.310 nan 0.000 0.474 264 D N 1.002 121.308 120.400 -0.157 0.000 3.032 264 D HA 0.347 5.075 4.640 0.147 0.000 0.241 264 D C 0.657 176.913 176.300 -0.073 0.000 1.196 264 D CA -0.346 53.607 54.000 -0.078 0.000 0.927 264 D CB -0.599 40.199 40.800 -0.004 0.000 1.129 264 D HN 0.814 nan 8.370 nan 0.000 0.458 265 A N 1.845 124.581 122.820 -0.141 0.000 2.567 265 A HA 0.208 4.617 4.320 0.147 0.000 0.240 265 A C 0.551 178.107 177.584 -0.047 0.000 1.053 265 A CA -0.118 51.877 52.037 -0.071 0.000 0.755 265 A CB 0.040 18.979 19.000 -0.102 0.000 0.978 265 A HN 0.584 nan 8.150 nan 0.000 0.507 266 D N 1.589 121.970 120.400 -0.031 0.000 2.433 266 D HA 0.175 4.903 4.640 0.147 0.000 0.255 266 D C 0.252 176.503 176.300 -0.081 0.000 1.226 266 D CA -0.298 53.673 54.000 -0.050 0.000 1.015 266 D CB 0.284 41.059 40.800 -0.041 0.000 1.091 266 D HN 0.366 nan 8.370 nan 0.000 0.527 267 D N -0.727 119.630 120.400 -0.072 0.000 2.117 267 D HA -0.133 4.595 4.640 0.147 0.000 0.197 267 D C 1.317 177.563 176.300 -0.089 0.000 0.987 267 D CA 1.091 55.049 54.000 -0.070 0.000 0.829 267 D CB -0.216 40.555 40.800 -0.049 0.000 0.961 267 D HN 0.402 nan 8.370 nan 0.000 0.460 268 D N 0.688 121.020 120.400 -0.114 0.000 2.097 268 D HA -0.119 4.609 4.640 0.147 0.000 0.195 268 D C 1.969 178.088 176.300 -0.302 0.000 0.989 268 D CA 0.768 54.683 54.000 -0.142 0.000 0.827 268 D CB -0.186 40.473 40.800 -0.235 0.000 0.966 268 D HN 0.384 nan 8.370 nan 0.000 0.456 269 E N 0.415 120.350 120.200 -0.442 0.000 2.058 269 E HA -0.148 4.290 4.350 0.147 0.000 0.194 269 E C 2.280 178.531 176.600 -0.581 0.000 0.997 269 E CA 0.731 56.613 56.400 -0.864 0.000 0.801 269 E CB 0.032 29.484 29.700 -0.413 0.000 0.746 269 E HN 0.238 nan 8.360 nan 0.000 0.450 270 R N 0.660 121.020 120.500 -0.233 0.000 2.073 270 R HA -0.153 4.275 4.340 0.147 0.000 0.234 270 R C 2.431 178.679 176.300 -0.085 0.000 1.134 270 R CA 1.329 57.369 56.100 -0.101 0.000 0.952 270 R CB -0.255 30.005 30.300 -0.068 0.000 0.850 270 R HN 0.255 nan 8.270 nan 0.000 0.433 271 E N -0.002 120.133 120.200 -0.109 0.000 2.047 271 E HA -0.194 4.244 4.350 0.147 0.000 0.191 271 E C 1.542 178.006 176.600 -0.227 0.000 0.987 271 E CA 1.252 57.565 56.400 -0.145 0.000 0.799 271 E CB 0.005 29.625 29.700 -0.133 0.000 0.752 271 E HN 0.330 nan 8.360 nan 0.000 0.449 272 Y N -0.968 119.206 120.300 -0.211 0.000 2.314 272 Y HA -0.082 4.556 4.550 0.147 0.000 0.294 272 Y C 1.967 178.067 175.900 0.333 0.000 1.119 272 Y CA 0.764 58.782 58.100 -0.137 0.000 1.179 272 Y CB -0.036 38.049 38.460 -0.625 0.000 1.025 272 Y HN 0.128 nan 8.280 nan 0.000 0.541 273 F N -0.978 119.091 119.950 0.198 0.000 2.367 273 F HA -0.082 4.535 4.527 0.150 0.000 0.298 273 F C 2.353 178.251 175.800 0.163 0.000 1.094 273 F CA 0.526 58.668 58.000 0.237 0.000 1.409 273 F CB -1.393 37.702 39.000 0.158 0.000 1.064 273 F HN -0.132 nan 8.300 nan 0.000 0.528 274 S N -0.048 115.807 115.700 0.259 0.000 2.442 274 S HA -0.157 4.402 4.470 0.147 0.000 0.236 274 S C 1.780 176.441 174.600 0.102 0.000 1.007 274 S CA 0.927 59.210 58.200 0.139 0.000 0.965 274 S CB -0.304 62.930 63.200 0.057 0.000 0.773 274 S HN 0.426 nan 8.310 nan 0.000 0.504 275 K N 0.535 121.016 120.400 0.135 0.000 2.418 275 K HA 0.193 4.601 4.320 0.147 0.000 0.195 275 K C 0.132 176.694 176.600 -0.062 0.000 1.035 275 K CA 0.158 56.472 56.287 0.045 0.000 1.003 275 K CB 0.003 32.558 32.500 0.092 0.000 0.793 275 K HN 0.344 nan 8.250 nan 0.000 0.494 276 I N 3.250 123.809 120.570 -0.019 0.000 2.683 276 I HA -0.021 4.237 4.170 0.147 0.000 0.286 276 I C 0.435 176.456 176.117 -0.161 0.000 1.175 276 I CA 0.041 61.242 61.300 -0.165 0.000 1.429 276 I CB 0.180 38.154 38.000 -0.043 0.000 1.371 276 I HN 0.083 nan 8.210 nan 0.000 0.569 277 I N 4.433 124.782 120.570 -0.368 0.000 2.797 277 I HA 0.640 4.898 4.170 0.147 0.000 0.307 277 I C -0.511 175.341 176.117 -0.441 0.000 1.033 277 I CA -0.623 60.452 61.300 -0.375 0.000 1.071 277 I CB 2.146 39.867 38.000 -0.465 0.000 1.255 277 I HN 0.594 nan 8.210 nan 0.000 0.445 278 H N 1.450 120.309 119.070 -0.351 0.000 2.977 278 H HA 0.519 5.164 4.556 0.149 0.000 0.350 278 H C -1.617 173.633 175.328 -0.131 0.000 1.238 278 H CA -1.033 54.806 56.048 -0.349 0.000 1.124 278 H CB 1.515 30.894 29.762 -0.639 0.000 1.866 278 H HN 0.587 nan 8.280 nan 0.000 0.550 279 Q N 1.229 121.037 119.800 0.013 0.000 2.256 279 Q HA 0.246 4.675 4.340 0.147 0.000 0.257 279 Q C -0.570 175.558 176.000 0.214 0.000 0.936 279 Q CA -0.590 55.287 55.803 0.123 0.000 0.903 279 Q CB 2.232 31.134 28.738 0.274 0.000 1.263 279 Q HN 0.597 nan 8.270 nan 0.000 0.440 280 Q N 2.188 122.085 119.800 0.161 0.000 2.571 280 Q HA 0.194 4.623 4.340 0.147 0.000 0.222 280 Q C -1.091 175.051 176.000 0.236 0.000 1.167 280 Q CA -0.296 55.633 55.803 0.209 0.000 0.966 280 Q CB 0.404 29.222 28.738 0.134 0.000 1.274 280 Q HN 0.349 nan 8.270 nan 0.000 0.552 281 Y N 2.654 122.996 120.300 0.071 0.000 2.367 281 Y HA 0.380 5.019 4.550 0.149 0.000 0.342 281 Y C -0.691 175.236 175.900 0.045 0.000 0.979 281 Y CA -1.254 56.815 58.100 -0.051 0.000 1.161 281 Y CB 0.835 39.023 38.460 -0.454 0.000 1.155 281 Y HN 0.489 nan 8.280 nan 0.000 0.503 282 M N 6.937 126.478 119.600 -0.098 0.000 2.227 282 M HA 0.630 5.198 4.480 0.147 0.000 0.335 282 M C -1.882 174.235 176.300 -0.306 0.000 1.053 282 M CA -0.632 54.573 55.300 -0.159 0.000 0.973 282 M CB 0.738 33.286 32.600 -0.087 0.000 1.623 282 M HN 0.384 nan 8.290 nan 0.000 0.434 283 V N 4.034 123.776 119.914 -0.286 0.000 2.513 283 V HA 0.500 4.709 4.120 0.147 0.000 0.299 283 V C -1.198 174.738 176.094 -0.264 0.000 1.035 283 V CA -0.619 61.451 62.300 -0.384 0.000 0.889 283 V CB 2.087 33.776 31.823 -0.223 0.000 0.988 283 V HN 0.818 nan 8.190 nan 0.000 0.440 284 D N 2.838 123.066 120.400 -0.287 0.000 2.593 284 D HA 0.624 5.352 4.640 0.147 0.000 0.251 284 D C -0.190 176.000 176.300 -0.184 0.000 1.140 284 D CA -0.136 53.749 54.000 -0.191 0.000 0.855 284 D CB 1.785 42.489 40.800 -0.160 0.000 1.267 284 D HN 0.828 nan 8.370 nan 0.000 0.532 285 A N 2.128 124.857 122.820 -0.151 0.000 2.350 285 A HA 0.466 4.874 4.320 0.147 0.000 0.293 285 A C -0.301 177.130 177.584 -0.255 0.000 1.231 285 A CA -0.378 51.526 52.037 -0.221 0.000 0.883 285 A CB -0.140 18.669 19.000 -0.318 0.000 1.133 285 A HN 0.719 nan 8.150 nan 0.000 0.533 286 C N 3.072 122.242 119.300 -0.217 0.000 2.456 286 C HA 0.628 5.177 4.460 0.147 0.000 0.325 286 C C 0.216 175.116 174.990 -0.150 0.000 1.217 286 C CA -0.736 58.182 59.018 -0.168 0.000 1.687 286 C CB 0.647 28.319 27.740 -0.114 0.000 2.270 286 C HN 0.784 nan 8.230 nan 0.000 0.499 287 L N 3.299 124.447 121.223 -0.125 0.000 2.325 287 L HA 0.832 5.261 4.340 0.147 0.000 0.279 287 L C -0.043 176.834 176.870 0.013 0.000 1.054 287 L CA -0.263 54.553 54.840 -0.040 0.000 0.804 287 L CB 1.047 43.078 42.059 -0.046 0.000 1.200 287 L HN 0.635 nan 8.230 nan 0.000 0.436 288 V N -0.508 119.457 119.914 0.086 0.000 3.049 288 V HA 0.550 4.758 4.120 0.147 0.000 0.309 288 V C -0.655 175.521 176.094 0.138 0.000 1.148 288 V CA -1.155 61.199 62.300 0.091 0.000 0.990 288 V CB 1.917 33.785 31.823 0.075 0.000 1.039 288 V HN 0.656 nan 8.190 nan 0.000 0.430 289 K N 0.618 121.085 120.400 0.112 0.000 2.090 289 K HA 0.508 4.916 4.320 0.147 0.000 0.250 289 K C -0.301 176.389 176.600 0.150 0.000 1.004 289 K CA -0.307 56.051 56.287 0.118 0.000 0.919 289 K CB 0.595 33.145 32.500 0.083 0.000 1.045 289 K HN 0.948 nan 8.250 nan 0.000 0.471 290 E N 0.572 120.862 120.200 0.151 0.000 2.240 290 E HA -0.272 4.167 4.350 0.147 0.000 0.194 290 E C -1.073 175.705 176.600 0.297 0.000 1.385 290 E CA 0.253 56.768 56.400 0.192 0.000 0.686 290 E CB -1.497 28.291 29.700 0.146 0.000 1.125 290 E HN 0.373 nan 8.360 nan 0.000 0.359 291 Y N 1.224 121.567 120.300 0.072 0.000 2.805 291 Y HA 0.038 4.675 4.550 0.145 0.000 0.331 291 Y C -1.651 174.235 175.900 -0.024 0.000 1.241 291 Y CA -1.520 56.594 58.100 0.024 0.000 1.546 291 Y CB 0.484 38.949 38.460 0.008 0.000 1.248 291 Y HN 0.124 nan 8.280 nan 0.000 0.559 292 P HA 0.008 nan 4.420 nan 0.000 0.269 292 P C 0.287 177.193 177.300 -0.657 0.000 1.217 292 P CA 0.240 62.944 63.100 -0.659 0.000 0.783 292 P CB 0.577 31.812 31.700 -0.776 0.000 0.898 293 T N -1.650 112.587 114.554 -0.527 0.000 3.069 293 T HA 0.417 4.855 4.350 0.147 0.000 0.252 293 T C 0.633 174.898 174.700 -0.724 0.000 1.053 293 T CA 0.021 61.821 62.100 -0.500 0.000 0.964 293 T CB -0.211 68.570 68.868 -0.145 0.000 1.005 293 T HN 0.424 nan 8.240 nan 0.000 0.532 294 I N -0.155 119.951 120.570 -0.774 0.000 3.021 294 I HA 0.420 4.678 4.170 0.147 0.000 0.305 294 I C -1.401 174.584 176.117 -0.220 0.000 1.434 294 I CA -0.747 60.342 61.300 -0.352 0.000 0.969 294 I CB 2.097 39.993 38.000 -0.174 0.000 1.328 294 I HN -0.063 nan 8.210 nan 0.000 0.486 295 S N 1.948 117.603 115.700 -0.075 0.000 2.592 295 S HA 0.687 5.245 4.470 0.147 0.000 0.271 295 S C -0.162 174.223 174.600 -0.358 0.000 1.326 295 S CA -0.143 57.980 58.200 -0.129 0.000 1.024 295 S CB 1.310 64.524 63.200 0.023 0.000 0.921 295 S HN 0.760 nan 8.310 nan 0.000 0.527 296 G N 1.249 109.531 108.800 -0.863 0.000 2.609 296 G HA2 0.598 4.647 3.960 0.147 0.000 0.308 296 G HA3 0.598 4.647 3.960 0.147 0.000 0.308 296 G C -1.607 172.865 174.900 -0.713 0.000 1.369 296 G CA -0.471 44.131 45.100 -0.830 0.000 0.958 296 G HN 0.603 nan 8.290 nan 0.000 0.499 297 Y N 0.837 120.803 120.300 -0.557 0.000 2.387 297 Y HA 0.496 5.135 4.550 0.149 0.000 0.330 297 Y C 0.251 176.054 175.900 -0.162 0.000 1.133 297 Y CA -0.806 57.103 58.100 -0.317 0.000 1.152 297 Y CB 2.831 41.066 38.460 -0.374 0.000 1.215 297 Y HN 0.283 nan 8.280 nan 0.000 0.466 298 V N 4.386 124.383 119.914 0.140 0.000 2.383 298 V HA 0.159 4.368 4.120 0.147 0.000 0.264 298 V C -2.192 174.057 176.094 0.259 0.000 1.001 298 V CA -1.504 60.897 62.300 0.168 0.000 0.828 298 V CB 0.863 32.747 31.823 0.101 0.000 1.069 298 V HN 0.653 nan 8.190 nan 0.000 0.451 299 P HA -0.170 nan 4.420 nan 0.000 0.217 299 P C 1.201 178.644 177.300 0.239 0.000 1.151 299 P CA 1.434 64.705 63.100 0.285 0.000 0.849 299 P CB 0.329 32.207 31.700 0.297 0.000 0.787 300 D N -1.166 119.380 120.400 0.245 0.000 2.158 300 D HA -0.149 4.579 4.640 0.147 0.000 0.197 300 D C 1.333 177.727 176.300 0.157 0.000 0.995 300 D CA 1.111 55.224 54.000 0.189 0.000 0.846 300 D CB -0.777 40.134 40.800 0.185 0.000 0.941 300 D HN 0.169 nan 8.370 nan 0.000 0.456 301 N N -0.479 118.332 118.700 0.186 0.000 2.398 301 N HA 0.095 4.923 4.740 0.147 0.000 0.188 301 N C 1.269 176.909 175.510 0.216 0.000 1.122 301 N CA 0.079 53.243 53.050 0.189 0.000 0.866 301 N CB 0.068 38.708 38.487 0.255 0.000 0.970 301 N HN 0.294 nan 8.380 nan 0.000 0.462 302 M N -0.379 119.346 119.600 0.208 0.000 2.495 302 M HA 0.118 4.686 4.480 0.147 0.000 0.237 302 M C 0.164 176.626 176.300 0.271 0.000 1.131 302 M CA 0.164 55.591 55.300 0.211 0.000 1.032 302 M CB 0.406 33.096 32.600 0.151 0.000 1.513 302 M HN -0.144 nan 8.290 nan 0.000 0.488 303 R N 0.981 121.606 120.500 0.208 0.000 2.543 303 R HA 0.079 4.507 4.340 0.147 0.000 0.277 303 R C -1.680 174.659 176.300 0.066 0.000 1.074 303 R CA -1.435 54.764 56.100 0.165 0.000 1.076 303 R CB -0.000 30.364 30.300 0.108 0.000 0.993 303 R HN -0.137 nan 8.270 nan 0.000 0.459 304 P HA -0.171 nan 4.420 nan 0.000 0.217 304 P C 0.147 177.164 177.300 -0.471 0.000 1.148 304 P CA 1.247 64.054 63.100 -0.489 0.000 0.828 304 P CB 0.288 31.680 31.700 -0.512 0.000 0.783 305 E N -1.113 118.984 120.200 -0.172 0.000 2.409 305 E HA -0.079 4.359 4.350 0.147 0.000 0.198 305 E C 1.225 177.776 176.600 -0.082 0.000 1.024 305 E CA 0.696 57.039 56.400 -0.094 0.000 0.861 305 E CB -0.331 29.386 29.700 0.029 0.000 0.788 305 E HN 0.149 nan 8.360 nan 0.000 0.521 306 R N 0.323 120.795 120.500 -0.047 0.000 2.613 306 R HA 0.212 4.640 4.340 0.147 0.000 0.361 306 R C -0.144 176.242 176.300 0.142 0.000 1.072 306 R CA -0.528 55.630 56.100 0.095 0.000 1.089 306 R CB -0.289 30.058 30.300 0.077 0.000 1.343 306 R HN 0.148 nan 8.270 nan 0.000 0.571 307 L N 0.633 121.817 121.223 -0.067 0.000 2.525 307 L HA 0.130 4.559 4.340 0.147 0.000 0.278 307 L C 1.248 178.112 176.870 -0.009 0.000 1.218 307 L CA 1.874 56.676 54.840 -0.064 0.000 0.878 307 L CB 0.484 42.367 42.059 -0.293 0.000 1.127 307 L HN 0.636 nan 8.230 nan 0.000 0.492 308 G N 1.978 110.801 108.800 0.039 0.000 2.234 308 G HA2 -0.242 3.806 3.960 0.147 0.000 0.235 308 G HA3 -0.242 3.806 3.960 0.147 0.000 0.235 308 G C 0.537 175.404 174.900 -0.055 0.000 0.997 308 G CA 0.159 45.246 45.100 -0.022 0.000 0.623 308 G HN 0.776 nan 8.290 nan 0.000 0.514 309 H N 0.238 119.348 119.070 0.067 0.000 2.607 309 H HA 0.398 5.043 4.556 0.148 0.000 0.367 309 H C 0.645 176.065 175.328 0.153 0.000 1.181 309 H CA 0.324 56.430 56.048 0.096 0.000 1.402 309 H CB 1.279 31.110 29.762 0.115 0.000 1.474 309 H HN 0.095 nan 8.280 nan 0.000 0.596 310 V N 4.229 124.344 119.914 0.336 0.000 2.485 310 V HA -0.084 4.125 4.120 0.147 0.000 0.287 310 V C 1.400 177.737 176.094 0.404 0.000 1.022 310 V CA 0.550 63.063 62.300 0.355 0.000 1.067 310 V CB 0.257 32.319 31.823 0.399 0.000 0.967 310 V HN 0.728 nan 8.190 nan 0.000 0.479 311 M N 4.486 124.275 119.600 0.316 0.000 2.534 311 M HA 0.253 4.822 4.480 0.147 0.000 0.263 311 M C 0.208 176.591 176.300 0.138 0.000 1.152 311 M CA 0.822 56.270 55.300 0.246 0.000 1.145 311 M CB 0.892 33.630 32.600 0.230 0.000 1.333 311 M HN 0.499 nan 8.290 nan 0.000 0.477 312 V N -0.078 119.914 119.914 0.130 0.000 3.225 312 V HA 0.488 4.697 4.120 0.147 0.000 0.293 312 V C -2.191 173.999 176.094 0.161 0.000 1.405 312 V CA -0.868 61.352 62.300 -0.133 0.000 1.038 312 V CB 2.473 34.010 31.823 -0.478 0.000 1.123 312 V HN 0.360 nan 8.190 nan 0.000 0.447 313 Y N 3.513 123.853 120.300 0.067 0.000 2.562 313 Y HA 0.807 5.444 4.550 0.146 0.000 0.345 313 Y C -1.703 174.318 175.900 0.201 0.000 1.045 313 Y CA -1.625 56.605 58.100 0.217 0.000 1.028 313 Y CB 1.444 40.001 38.460 0.161 0.000 1.297 313 Y HN 0.717 nan 8.280 nan 0.000 0.463 314 Y N 3.744 124.247 120.300 0.338 0.000 2.334 314 Y HA 0.335 4.971 4.550 0.143 0.000 0.336 314 Y C -0.807 175.182 175.900 0.148 0.000 0.960 314 Y CA -1.664 56.538 58.100 0.169 0.000 1.164 314 Y CB 0.491 39.070 38.460 0.199 0.000 1.155 314 Y HN 0.921 nan 8.280 nan 0.000 0.478 315 H N 7.669 126.733 119.070 -0.010 0.000 2.787 315 H HA 0.258 4.903 4.556 0.148 0.000 0.275 315 H C 0.431 175.467 175.328 -0.486 0.000 1.183 315 H CA 0.073 55.966 56.048 -0.259 0.000 1.290 315 H CB 0.710 30.373 29.762 -0.165 0.000 1.438 315 H HN 0.962 nan 8.280 nan 0.000 0.487 316 R N 3.698 123.585 120.500 -1.022 0.000 2.072 316 R HA 0.035 4.464 4.340 0.147 0.000 0.214 316 R C -0.178 175.579 176.300 -0.905 0.000 1.168 316 R CA 0.318 55.698 56.100 -1.200 0.000 1.020 316 R CB 0.427 29.859 30.300 -1.446 0.000 0.914 316 R HN 0.472 nan 8.270 nan 0.000 0.449 317 W N 0.755 121.874 121.300 -0.303 0.000 2.295 317 W HA 0.447 5.191 4.660 0.140 0.000 0.333 317 W C 0.672 177.126 176.519 -0.108 0.000 0.990 317 W CA -0.774 56.491 57.345 -0.133 0.000 1.453 317 W CB 1.488 30.937 29.460 -0.017 0.000 1.263 317 W HN 0.285 nan 8.180 nan 0.000 0.380 318 A N 1.920 124.791 122.820 0.086 0.000 1.978 318 A HA -0.260 4.149 4.320 0.147 0.000 0.220 318 A C 1.832 179.582 177.584 0.277 0.000 1.170 318 A CA 2.143 54.298 52.037 0.197 0.000 0.636 318 A CB -0.284 18.841 19.000 0.209 0.000 0.810 318 A HN 0.676 nan 8.150 nan 0.000 0.448 319 D N -1.474 119.044 120.400 0.198 0.000 2.339 319 D HA 0.033 4.761 4.640 0.147 0.000 0.217 319 D C -0.401 175.914 176.300 0.025 0.000 1.050 319 D CA 0.240 54.305 54.000 0.108 0.000 0.856 319 D CB 0.019 40.868 40.800 0.081 0.000 0.922 319 D HN 0.259 nan 8.370 nan 0.000 0.518 320 D N 0.889 121.279 120.400 -0.016 0.000 2.421 320 D HA 0.175 4.904 4.640 0.147 0.000 0.254 320 D C -2.043 173.913 176.300 -0.574 0.000 1.238 320 D CA -2.048 51.853 54.000 -0.163 0.000 0.919 320 D CB 2.298 43.063 40.800 -0.058 0.000 1.152 320 D HN -0.208 nan 8.370 nan 0.000 0.552 321 P HA -0.020 nan 4.420 nan 0.000 0.242 321 P C 0.110 176.770 177.300 -1.065 0.000 1.197 321 P CA 0.623 62.863 63.100 -1.432 0.000 0.765 321 P CB -0.005 31.242 31.700 -0.756 0.000 0.936 322 H N -1.822 117.053 119.070 -0.324 0.000 2.487 322 H HA 0.244 4.888 4.556 0.146 0.000 0.290 322 H C 0.959 176.308 175.328 0.034 0.000 1.081 322 H CA -0.422 55.577 56.048 -0.081 0.000 1.116 322 H CB 0.219 29.989 29.762 0.014 0.000 1.560 322 H HN 0.040 nan 8.280 nan 0.000 0.548 323 Q N 0.470 120.307 119.800 0.061 0.000 2.169 323 Q HA 0.227 4.656 4.340 0.147 0.000 0.234 323 Q C 0.219 176.342 176.000 0.204 0.000 0.980 323 Q CA -0.761 55.179 55.803 0.228 0.000 0.941 323 Q CB 1.724 30.649 28.738 0.312 0.000 1.199 323 Q HN 0.294 nan 8.270 nan 0.000 0.496 324 I N 2.343 122.984 120.570 0.118 0.000 2.471 324 I HA 0.100 4.358 4.170 0.147 0.000 0.286 324 I C 0.201 176.311 176.117 -0.012 0.000 1.079 324 I CA -0.120 61.123 61.300 -0.096 0.000 1.398 324 I CB 0.078 37.838 38.000 -0.401 0.000 1.403 324 I HN 0.318 nan 8.210 nan 0.000 0.530 325 I N 6.414 126.967 120.570 -0.029 0.000 2.339 325 I HA 0.193 4.451 4.170 0.147 0.000 0.290 325 I C 0.556 176.653 176.117 -0.032 0.000 0.994 325 I CA -0.443 60.842 61.300 -0.025 0.000 1.191 325 I CB 1.388 39.359 38.000 -0.048 0.000 1.343 325 I HN 0.510 nan 8.210 nan 0.000 0.458 326 T N 2.110 116.694 114.554 0.050 0.000 2.837 326 T HA 0.595 5.033 4.350 0.147 0.000 0.285 326 T C 0.341 174.989 174.700 -0.087 0.000 0.984 326 T CA -0.684 61.384 62.100 -0.054 0.000 1.049 326 T CB 1.364 70.232 68.868 -0.001 0.000 0.947 326 T HN 0.676 nan 8.240 nan 0.000 0.472 327 T N 0.258 114.629 114.554 -0.305 0.000 2.925 327 T HA 0.646 5.085 4.350 0.147 0.000 0.285 327 T C -1.240 173.098 174.700 -0.603 0.000 1.021 327 T CA -0.862 61.129 62.100 -0.183 0.000 1.042 327 T CB 0.733 69.580 68.868 -0.036 0.000 1.037 327 T HN 0.641 nan 8.240 nan 0.000 0.481 328 Y N 1.649 121.957 120.300 0.013 0.000 2.373 328 Y HA 0.642 5.280 4.550 0.146 0.000 0.336 328 Y C -0.478 175.451 175.900 0.050 0.000 0.979 328 Y CA -1.333 56.712 58.100 -0.091 0.000 1.080 328 Y CB 1.795 40.199 38.460 -0.094 0.000 1.190 328 Y HN 0.887 nan 8.280 nan 0.000 0.446 329 L N 1.076 122.376 121.223 0.128 0.000 2.469 329 L HA 0.791 5.220 4.340 0.147 0.000 0.256 329 L C -2.011 175.011 176.870 0.254 0.000 1.006 329 L CA -1.095 53.864 54.840 0.198 0.000 0.832 329 L CB 1.894 44.018 42.059 0.107 0.000 1.421 329 L HN 0.547 nan 8.230 nan 0.000 0.410 330 L N 1.332 122.704 121.223 0.248 0.000 2.317 330 L HA 0.606 5.035 4.340 0.147 0.000 0.281 330 L C 0.748 177.711 176.870 0.155 0.000 1.024 330 L CA -0.483 54.499 54.840 0.237 0.000 0.810 330 L CB 2.036 44.244 42.059 0.248 0.000 1.240 330 L HN 0.758 nan 8.230 nan 0.000 0.427 331 R N 1.448 122.027 120.500 0.132 0.000 2.362 331 R HA 0.142 4.571 4.340 0.147 0.000 0.227 331 R C -0.257 176.095 176.300 0.087 0.000 0.905 331 R CA -0.036 56.114 56.100 0.084 0.000 1.067 331 R CB 0.132 30.471 30.300 0.066 0.000 1.078 331 R HN 0.635 nan 8.270 nan 0.000 0.516 332 N N 0.136 118.908 118.700 0.120 0.000 2.284 332 N HA 0.142 4.970 4.740 0.147 0.000 0.289 332 N C -1.595 174.045 175.510 0.216 0.000 1.179 332 N CA -0.527 52.599 53.050 0.126 0.000 0.774 332 N CB 2.201 40.721 38.487 0.055 0.000 1.548 332 N HN -0.063 nan 8.380 nan 0.000 0.473 333 H N 0.705 119.843 119.070 0.114 0.000 3.086 333 H HA 0.272 4.916 4.556 0.147 0.000 0.353 333 H C -2.405 173.017 175.328 0.157 0.000 1.134 333 H CA -0.834 55.304 56.048 0.150 0.000 1.248 333 H CB 2.538 32.370 29.762 0.117 0.000 1.878 333 H HN 0.277 nan 8.280 nan 0.000 0.527 334 P HA -0.133 nan 4.420 nan 0.000 0.216 334 P C 0.617 178.026 177.300 0.183 0.000 1.150 334 P CA 1.347 64.475 63.100 0.046 0.000 0.843 334 P CB 0.383 32.054 31.700 -0.048 0.000 0.787 335 D N -2.918 117.739 120.400 0.428 0.000 2.363 335 D HA -0.015 4.714 4.640 0.147 0.000 0.220 335 D C 0.199 176.389 176.300 -0.183 0.000 0.994 335 D CA 0.794 54.860 54.000 0.110 0.000 0.890 335 D CB -0.196 40.613 40.800 0.016 0.000 0.906 335 D HN 0.282 nan 8.370 nan 0.000 0.530 336 Y N -0.271 120.115 120.300 0.143 0.000 2.536 336 Y HA 0.551 5.189 4.550 0.148 0.000 0.347 336 Y C 0.335 176.271 175.900 0.059 0.000 1.000 336 Y CA -1.529 56.610 58.100 0.065 0.000 1.051 336 Y CB 1.400 39.878 38.460 0.031 0.000 1.259 336 Y HN -0.255 nan 8.280 nan 0.000 0.468 337 A N 1.248 124.183 122.820 0.193 0.000 2.386 337 A HA 0.226 4.635 4.320 0.147 0.000 0.248 337 A C -0.518 177.142 177.584 0.127 0.000 1.082 337 A CA -0.606 51.504 52.037 0.122 0.000 0.789 337 A CB -0.039 19.011 19.000 0.084 0.000 1.025 337 A HN 0.708 nan 8.150 nan 0.000 0.490 338 D N 1.881 122.332 120.400 0.085 0.000 2.488 338 D HA 0.119 4.847 4.640 0.147 0.000 0.238 338 D C 0.156 176.489 176.300 0.055 0.000 1.138 338 D CA 0.617 54.658 54.000 0.068 0.000 0.873 338 D CB 0.545 41.375 40.800 0.050 0.000 1.183 338 D HN 0.246 nan 8.370 nan 0.000 0.458 339 K N 1.265 121.691 120.400 0.043 0.000 2.270 339 K HA 0.192 4.601 4.320 0.147 0.000 0.276 339 K C 0.552 177.160 176.600 0.013 0.000 1.023 339 K CA -0.398 55.900 56.287 0.018 0.000 0.955 339 K CB 0.534 33.033 32.500 -0.002 0.000 0.975 339 K HN 0.487 nan 8.250 nan 0.000 0.471 340 T N -1.392 113.163 114.554 0.002 0.000 2.904 340 T HA 0.041 4.480 4.350 0.147 0.000 0.290 340 T C 1.396 176.087 174.700 -0.015 0.000 1.018 340 T CA -0.484 61.614 62.100 -0.002 0.000 1.075 340 T CB 0.786 69.651 68.868 -0.005 0.000 0.986 340 T HN 0.576 nan 8.240 nan 0.000 0.523 341 Q N 0.731 120.521 119.800 -0.017 0.000 2.167 341 Q HA -0.162 4.266 4.340 0.147 0.000 0.202 341 Q C 1.999 177.974 176.000 -0.041 0.000 0.970 341 Q CA 1.415 57.198 55.803 -0.032 0.000 0.855 341 Q CB -0.252 28.463 28.738 -0.038 0.000 0.911 341 Q HN 0.901 nan 8.270 nan 0.000 0.438 342 E N 1.694 121.873 120.200 -0.035 0.000 2.051 342 E HA -0.261 4.178 4.350 0.147 0.000 0.192 342 E C 2.068 178.641 176.600 -0.044 0.000 0.991 342 E CA 1.605 57.983 56.400 -0.038 0.000 0.799 342 E CB 0.035 29.718 29.700 -0.029 0.000 0.748 342 E HN 0.704 nan 8.360 nan 0.000 0.449 343 E N -0.340 119.835 120.200 -0.042 0.000 2.152 343 E HA -0.150 4.288 4.350 0.147 0.000 0.192 343 E C 2.200 178.753 176.600 -0.078 0.000 0.983 343 E CA 1.254 57.622 56.400 -0.053 0.000 0.818 343 E CB -0.385 29.288 29.700 -0.044 0.000 0.758 343 E HN 0.230 nan 8.360 nan 0.000 0.467 344 C N 0.921 120.177 119.300 -0.073 0.000 2.440 344 C HA 0.045 4.594 4.460 0.147 0.000 0.278 344 C C 2.749 177.690 174.990 -0.083 0.000 1.295 344 C CA 0.841 59.808 59.018 -0.085 0.000 1.738 344 C CB -1.075 26.631 27.740 -0.057 0.000 1.987 344 C HN 0.483 nan 8.230 nan 0.000 0.492 345 R N 0.673 121.129 120.500 -0.072 0.000 2.092 345 R HA -0.169 4.259 4.340 0.147 0.000 0.231 345 R C 2.264 178.520 176.300 -0.073 0.000 1.119 345 R CA 1.564 57.620 56.100 -0.073 0.000 0.970 345 R CB -0.320 29.940 30.300 -0.067 0.000 0.864 345 R HN 0.426 nan 8.270 nan 0.000 0.440 346 Q N 0.541 120.299 119.800 -0.071 0.000 2.096 346 Q HA -0.124 4.305 4.340 0.147 0.000 0.204 346 Q C 1.913 177.862 176.000 -0.084 0.000 0.982 346 Q CA 1.959 57.721 55.803 -0.069 0.000 0.850 346 Q CB -0.118 28.584 28.738 -0.059 0.000 0.901 346 Q HN 0.367 nan 8.270 nan 0.000 0.422 347 M N -1.228 118.305 119.600 -0.112 0.000 2.229 347 M HA -0.148 4.421 4.480 0.147 0.000 0.264 347 M C 1.913 178.158 176.300 -0.093 0.000 1.063 347 M CA 0.902 56.118 55.300 -0.140 0.000 1.114 347 M CB -0.056 32.371 32.600 -0.289 0.000 1.387 347 M HN 0.090 nan 8.290 nan 0.000 0.420 348 V N 0.949 120.814 119.914 -0.081 0.000 2.255 348 V HA -0.293 3.916 4.120 0.147 0.000 0.247 348 V C 2.290 178.327 176.094 -0.094 0.000 1.051 348 V CA 1.770 64.029 62.300 -0.068 0.000 1.018 348 V CB -0.724 31.056 31.823 -0.071 0.000 0.641 348 V HN 0.470 nan 8.190 nan 0.000 0.445 349 L N -0.231 120.939 121.223 -0.089 0.000 2.017 349 L HA -0.186 4.242 4.340 0.147 0.000 0.208 349 L C 2.420 179.226 176.870 -0.107 0.000 1.073 349 L CA 1.758 56.545 54.840 -0.088 0.000 0.745 349 L CB -0.857 41.161 42.059 -0.069 0.000 0.894 349 L HN 0.347 nan 8.230 nan 0.000 0.432 350 D N -0.121 120.218 120.400 -0.102 0.000 2.117 350 D HA -0.160 4.569 4.640 0.147 0.000 0.198 350 D C 1.847 178.035 176.300 -0.188 0.000 0.982 350 D CA 1.088 55.026 54.000 -0.103 0.000 0.828 350 D CB -0.217 40.550 40.800 -0.056 0.000 0.967 350 D HN 0.252 nan 8.370 nan 0.000 0.464 351 D N -0.134 120.120 120.400 -0.245 0.000 2.097 351 D HA -0.082 4.646 4.640 0.147 0.000 0.197 351 D C 2.117 177.803 176.300 -1.023 0.000 0.984 351 D CA 0.625 54.275 54.000 -0.583 0.000 0.826 351 D CB -0.103 40.469 40.800 -0.381 0.000 0.973 351 D HN 0.098 nan 8.370 nan 0.000 0.460 352 M N 0.474 119.757 119.600 -0.528 0.000 2.159 352 M HA -0.100 4.469 4.480 0.147 0.000 0.263 352 M C 2.092 178.270 176.300 -0.205 0.000 1.063 352 M CA 0.988 56.101 55.300 -0.311 0.000 1.110 352 M CB -0.869 31.645 32.600 -0.142 0.000 1.374 352 M HN 0.126 nan 8.290 nan 0.000 0.411 353 E N 0.012 120.097 120.200 -0.192 0.000 2.051 353 E HA -0.169 4.269 4.350 0.147 0.000 0.192 353 E C 1.679 178.209 176.600 -0.118 0.000 0.991 353 E CA 1.964 58.291 56.400 -0.122 0.000 0.799 353 E CB 0.139 29.781 29.700 -0.097 0.000 0.748 353 E HN 0.409 nan 8.360 nan 0.000 0.449 354 T N 0.535 114.982 114.554 -0.177 0.000 2.759 354 T HA -0.153 4.286 4.350 0.147 0.000 0.269 354 T C 1.194 175.941 174.700 0.080 0.000 1.042 354 T CA 1.206 63.253 62.100 -0.088 0.000 1.140 354 T CB -0.289 68.492 68.868 -0.145 0.000 0.864 354 T HN 0.182 nan 8.240 nan 0.000 0.455 355 F N 0.816 120.768 119.950 0.004 0.000 2.661 355 F HA 0.333 4.948 4.527 0.146 0.000 0.298 355 F C 2.091 177.731 175.800 -0.267 0.000 1.137 355 F CA -0.269 57.731 58.000 0.000 0.000 1.454 355 F CB -1.153 37.944 39.000 0.160 0.000 1.103 355 F HN 0.328 nan 8.300 nan 0.000 0.577 356 G N 0.092 108.806 108.800 -0.143 0.000 2.132 356 G HA2 -0.249 3.800 3.960 0.147 0.000 0.228 356 G HA3 -0.249 3.800 3.960 0.147 0.000 0.228 356 G C -0.059 174.524 174.900 -0.529 0.000 1.000 356 G CA -0.047 44.858 45.100 -0.324 0.000 0.693 356 G HN 0.505 nan 8.290 nan 0.000 0.515 357 H N -0.127 118.952 119.070 0.014 0.000 2.511 357 H HA 0.263 4.908 4.556 0.148 0.000 0.228 357 H C -2.623 172.667 175.328 -0.064 0.000 1.424 357 H CA -1.349 54.673 56.048 -0.042 0.000 1.321 357 H CB 1.052 30.729 29.762 -0.141 0.000 1.720 357 H HN 0.295 nan 8.280 nan 0.000 0.512 358 P HA -0.035 nan 4.420 nan 0.000 0.269 358 P C 0.551 177.852 177.300 0.000 0.000 1.215 358 P CA -0.137 62.956 63.100 -0.010 0.000 0.780 358 P CB 1.471 33.164 31.700 -0.011 0.000 0.898 359 V N 3.415 123.313 119.914 -0.026 0.000 2.461 359 V HA 0.071 4.280 4.120 0.147 0.000 0.275 359 V C 1.573 177.656 176.094 -0.018 0.000 1.047 359 V CA 0.296 62.580 62.300 -0.028 0.000 0.955 359 V CB 0.459 32.249 31.823 -0.054 0.000 0.988 359 V HN 0.567 nan 8.190 nan 0.000 0.471 360 E N 2.642 122.839 120.200 -0.005 0.000 2.190 360 E HA 0.082 4.520 4.350 0.147 0.000 0.191 360 E C 0.346 176.932 176.600 -0.023 0.000 0.978 360 E CA 0.484 56.883 56.400 -0.002 0.000 0.839 360 E CB 0.441 30.155 29.700 0.023 0.000 0.787 360 E HN 0.485 nan 8.360 nan 0.000 0.473 361 K N 0.248 120.623 120.400 -0.042 0.000 2.572 361 K HA 0.364 4.773 4.320 0.147 0.000 0.263 361 K C -1.979 174.562 176.600 -0.098 0.000 0.932 361 K CA -0.187 56.060 56.287 -0.065 0.000 0.838 361 K CB 1.403 33.863 32.500 -0.067 0.000 1.366 361 K HN -0.134 nan 8.250 nan 0.000 0.425 362 I N 6.553 127.063 120.570 -0.100 0.000 2.355 362 I HA 0.330 4.588 4.170 0.147 0.000 0.288 362 I C 1.038 177.079 176.117 -0.128 0.000 0.999 362 I CA -0.495 60.731 61.300 -0.123 0.000 1.163 362 I CB 1.288 39.226 38.000 -0.104 0.000 1.316 362 I HN 0.708 nan 8.210 nan 0.000 0.454 363 I N 1.770 122.235 120.570 -0.176 0.000 3.708 363 I HA 0.394 4.653 4.170 0.147 0.000 0.302 363 I C 0.548 176.605 176.117 -0.100 0.000 1.255 363 I CA 0.370 61.574 61.300 -0.159 0.000 1.362 363 I CB 0.432 38.272 38.000 -0.267 0.000 1.100 363 I HN 0.531 nan 8.210 nan 0.000 0.434 364 E N 1.291 121.432 120.200 -0.097 0.000 2.356 364 E HA 0.420 4.858 4.350 0.147 0.000 0.275 364 E C -1.390 175.172 176.600 -0.063 0.000 0.904 364 E CA -0.667 55.714 56.400 -0.032 0.000 0.757 364 E CB 2.350 32.104 29.700 0.090 0.000 1.232 364 E HN 0.314 nan 8.360 nan 0.000 0.442 365 E N 2.651 122.801 120.200 -0.084 0.000 2.356 365 E HA 0.331 4.769 4.350 0.147 0.000 0.275 365 E C -1.784 174.696 176.600 -0.200 0.000 0.904 365 E CA -0.614 55.708 56.400 -0.130 0.000 0.757 365 E CB 2.012 31.638 29.700 -0.123 0.000 1.232 365 E HN 0.282 nan 8.360 nan 0.000 0.442 366 Q N 1.635 121.264 119.800 -0.284 0.000 2.263 366 Q HA 0.328 4.757 4.340 0.147 0.000 0.262 366 Q C -1.819 173.885 176.000 -0.493 0.000 0.984 366 Q CA -0.408 55.080 55.803 -0.525 0.000 0.813 366 Q CB 2.232 30.423 28.738 -0.911 0.000 1.299 366 Q HN 0.455 nan 8.270 nan 0.000 0.428 367 T N 3.808 118.143 114.554 -0.365 0.000 2.743 367 T HA 0.453 4.891 4.350 0.147 0.000 0.293 367 T C -0.876 173.714 174.700 -0.184 0.000 0.945 367 T CA -0.098 61.888 62.100 -0.189 0.000 1.030 367 T CB 0.180 69.015 68.868 -0.055 0.000 0.912 367 T HN 0.398 nan 8.240 nan 0.000 0.483 368 W N 1.824 123.158 121.300 0.057 0.000 2.449 368 W HA 0.430 5.167 4.660 0.127 0.000 0.331 368 W C 0.008 176.670 176.519 0.239 0.000 1.119 368 W CA -1.230 56.197 57.345 0.138 0.000 1.240 368 W CB 0.613 30.162 29.460 0.149 0.000 1.251 368 W HN 0.615 nan 8.180 nan 0.000 0.576 369 Y N 4.144 124.683 120.300 0.398 0.000 2.637 369 Y HA 0.132 4.769 4.550 0.146 0.000 0.350 369 Y C -1.085 175.028 175.900 0.356 0.000 1.069 369 Y CA -0.217 58.037 58.100 0.256 0.000 1.397 369 Y CB -0.340 38.153 38.460 0.055 0.000 1.163 369 Y HN 0.360 nan 8.280 nan 0.000 0.527 370 Y N 6.864 127.088 120.300 -0.127 0.000 2.477 370 Y HA 0.335 4.971 4.550 0.143 0.000 0.347 370 Y C -0.802 175.049 175.900 -0.082 0.000 0.981 370 Y CA -2.081 56.003 58.100 -0.028 0.000 1.033 370 Y CB 0.674 39.193 38.460 0.099 0.000 1.245 370 Y HN 0.550 nan 8.280 nan 0.000 0.455 371 F N 6.680 126.200 119.950 -0.717 0.000 2.489 371 F HA -0.147 4.467 4.527 0.145 0.000 0.203 371 F C -2.541 173.107 175.800 -0.253 0.000 1.030 371 F CA -0.730 56.924 58.000 -0.577 0.000 0.877 371 F CB -0.925 37.746 39.000 -0.549 0.000 0.855 371 F HN 0.274 nan 8.300 nan 0.000 0.832 372 P HA 0.173 nan 4.420 nan 0.000 0.271 372 P C -0.334 176.667 177.300 -0.498 0.000 1.216 372 P CA 0.738 63.627 63.100 -0.353 0.000 0.771 372 P CB 1.137 32.774 31.700 -0.105 0.000 0.864 373 H N 0.399 119.012 119.070 -0.760 0.000 2.883 373 H HA 0.538 5.182 4.556 0.146 0.000 0.277 373 H C -1.316 173.697 175.328 -0.525 0.000 1.451 373 H CA -0.952 54.625 56.048 -0.784 0.000 1.157 373 H CB 0.680 29.500 29.762 -1.569 0.000 1.851 373 H HN 0.291 nan 8.280 nan 0.000 0.566 374 V N -0.941 118.774 119.914 -0.331 0.000 3.046 374 V HA 0.656 4.865 4.120 0.147 0.000 0.316 374 V C 0.558 176.661 176.094 0.015 0.000 1.104 374 V CA -0.381 61.701 62.300 -0.363 0.000 1.006 374 V CB 1.250 32.681 31.823 -0.653 0.000 1.058 374 V HN 1.118 nan 8.190 nan 0.000 0.440 375 S N 0.723 116.408 115.700 -0.025 0.000 2.584 375 S HA 0.146 4.705 4.470 0.147 0.000 0.270 375 S C 1.473 176.199 174.600 0.209 0.000 1.346 375 S CA 0.543 58.803 58.200 0.100 0.000 1.018 375 S CB 0.990 64.215 63.200 0.041 0.000 0.899 375 S HN 1.558 nan 8.310 nan 0.000 0.542 376 S N 0.507 116.334 115.700 0.211 0.000 2.365 376 S HA -0.263 4.296 4.470 0.147 0.000 0.225 376 S C 1.814 176.533 174.600 0.198 0.000 1.039 376 S CA 1.920 60.241 58.200 0.202 0.000 1.033 376 S CB -0.917 62.371 63.200 0.147 0.000 0.887 376 S HN 0.906 nan 8.310 nan 0.000 0.447 377 E N 0.176 120.464 120.200 0.147 0.000 2.058 377 E HA -0.213 4.225 4.350 0.147 0.000 0.194 377 E C 1.494 178.185 176.600 0.152 0.000 0.997 377 E CA 1.778 58.255 56.400 0.128 0.000 0.801 377 E CB -0.328 29.425 29.700 0.087 0.000 0.746 377 E HN 0.507 nan 8.360 nan 0.000 0.450 378 D N -0.469 120.017 120.400 0.144 0.000 2.144 378 D HA -0.154 4.574 4.640 0.147 0.000 0.200 378 D C 1.669 178.118 176.300 0.249 0.000 0.978 378 D CA 0.878 54.975 54.000 0.162 0.000 0.833 378 D CB -0.447 40.394 40.800 0.069 0.000 0.961 378 D HN 0.321 nan 8.370 nan 0.000 0.470 379 Y N 1.649 122.043 120.300 0.157 0.000 2.097 379 Y HA -0.244 4.394 4.550 0.147 0.000 0.282 379 Y C 2.346 178.369 175.900 0.206 0.000 1.152 379 Y CA 1.720 59.948 58.100 0.214 0.000 1.136 379 Y CB 0.141 38.705 38.460 0.172 0.000 0.975 379 Y HN -0.161 nan 8.280 nan 0.000 0.498 380 K N -0.374 120.266 120.400 0.401 0.000 2.103 380 K HA -0.164 4.245 4.320 0.147 0.000 0.207 380 K C 1.914 178.642 176.600 0.212 0.000 1.048 380 K CA 1.064 57.518 56.287 0.279 0.000 0.930 380 K CB -0.295 32.320 32.500 0.193 0.000 0.716 380 K HN 0.361 nan 8.250 nan 0.000 0.444 381 A N 0.161 123.100 122.820 0.198 0.000 2.235 381 A HA 0.155 4.564 4.320 0.147 0.000 0.208 381 A C 1.144 178.834 177.584 0.177 0.000 1.172 381 A CA 0.857 52.992 52.037 0.163 0.000 0.786 381 A CB -0.405 18.682 19.000 0.144 0.000 0.804 381 A HN 0.429 nan 8.150 nan 0.000 0.479 382 G N -2.709 106.206 108.800 0.192 0.000 2.140 382 G HA2 -0.312 3.737 3.960 0.147 0.000 0.211 382 G HA3 -0.312 3.737 3.960 0.147 0.000 0.211 382 G C 0.472 175.456 174.900 0.141 0.000 1.013 382 G CA 0.375 45.565 45.100 0.150 0.000 0.705 382 G HN 0.644 nan 8.290 nan 0.000 0.508 383 W N -0.075 121.215 121.300 -0.017 0.000 2.304 383 W HA -0.186 4.562 4.660 0.146 0.000 0.315 383 W C 2.148 178.510 176.519 -0.261 0.000 1.233 383 W CA 2.472 59.764 57.345 -0.088 0.000 1.261 383 W CB -0.173 29.154 29.460 -0.222 0.000 1.150 383 W HN 0.403 nan 8.180 nan 0.000 0.494 384 Y N 0.112 120.512 120.300 0.166 0.000 2.395 384 Y HA -0.092 4.545 4.550 0.146 0.000 0.293 384 Y C 2.299 178.215 175.900 0.025 0.000 1.123 384 Y CA 1.770 59.941 58.100 0.118 0.000 1.227 384 Y CB -0.709 37.786 38.460 0.059 0.000 1.012 384 Y HN 0.066 nan 8.280 nan 0.000 0.552 385 E N 0.013 120.281 120.200 0.113 0.000 2.072 385 E HA -0.216 4.223 4.350 0.147 0.000 0.191 385 E C 1.961 178.515 176.600 -0.077 0.000 0.985 385 E CA 1.174 57.608 56.400 0.057 0.000 0.801 385 E CB -0.028 29.702 29.700 0.051 0.000 0.750 385 E HN 0.173 nan 8.360 nan 0.000 0.452 386 K N 0.951 121.204 120.400 -0.244 0.000 2.002 386 K HA -0.124 4.285 4.320 0.147 0.000 0.209 386 K C 1.937 178.232 176.600 -0.508 0.000 1.048 386 K CA 1.218 57.210 56.287 -0.492 0.000 0.930 386 K CB -0.344 31.573 32.500 -0.972 0.000 0.714 386 K HN -0.056 nan 8.250 nan 0.000 0.438 387 V N 1.549 121.108 119.914 -0.591 0.000 2.379 387 V HA -0.141 4.067 4.120 0.147 0.000 0.245 387 V C 2.205 178.218 176.094 -0.134 0.000 1.044 387 V CA 1.742 63.727 62.300 -0.525 0.000 1.036 387 V CB -0.474 30.867 31.823 -0.804 0.000 0.664 387 V HN 0.340 nan 8.190 nan 0.000 0.453 388 E N 0.900 121.127 120.200 0.046 0.000 2.110 388 E HA -0.149 4.289 4.350 0.147 0.000 0.193 388 E C 2.339 179.020 176.600 0.135 0.000 0.988 388 E CA 1.407 57.939 56.400 0.220 0.000 0.804 388 E CB -0.541 29.373 29.700 0.357 0.000 0.745 388 E HN 0.624 nan 8.360 nan 0.000 0.458 389 G N 0.529 109.346 108.800 0.029 0.000 2.498 389 G HA2 -0.205 3.843 3.960 0.147 0.000 0.219 389 G HA3 -0.205 3.843 3.960 0.147 0.000 0.219 389 G C 1.475 176.347 174.900 -0.048 0.000 1.119 389 G CA 0.315 45.410 45.100 -0.007 0.000 0.766 389 G HN 0.181 nan 8.290 nan 0.000 0.552 390 M N 0.480 120.040 119.600 -0.067 0.000 2.561 390 M HA 0.151 4.720 4.480 0.147 0.000 0.238 390 M C 0.475 176.772 176.300 -0.004 0.000 1.131 390 M CA 0.115 55.391 55.300 -0.040 0.000 1.046 390 M CB 0.261 32.831 32.600 -0.050 0.000 1.532 390 M HN -0.005 nan 8.290 nan 0.000 0.497 391 Q N 1.179 120.961 119.800 -0.030 0.000 2.262 391 Q HA 0.018 4.446 4.340 0.147 0.000 0.298 391 Q C 1.198 176.788 176.000 -0.683 0.000 1.083 391 Q CA 1.401 57.022 55.803 -0.303 0.000 0.962 391 Q CB 0.224 28.749 28.738 -0.355 0.000 1.104 391 Q HN 0.712 nan 8.270 nan 0.000 0.376 392 G N 3.094 111.098 108.800 -1.326 0.000 2.176 392 G HA2 -0.318 3.731 3.960 0.147 0.000 0.253 392 G HA3 -0.318 3.731 3.960 0.147 0.000 0.253 392 G C 0.333 174.829 174.900 -0.672 0.000 0.979 392 G CA 0.295 44.541 45.100 -1.424 0.000 0.641 392 G HN 0.564 nan 8.290 nan 0.000 0.530 393 R N 0.897 121.127 120.500 -0.451 0.000 2.484 393 R HA 0.363 4.792 4.340 0.147 0.000 0.293 393 R C 1.041 177.202 176.300 -0.231 0.000 1.023 393 R CA 0.075 56.028 56.100 -0.244 0.000 1.037 393 R CB -0.075 30.147 30.300 -0.131 0.000 0.951 393 R HN 0.365 nan 8.270 nan 0.000 0.418 394 R N 3.707 124.110 120.500 -0.161 0.000 3.322 394 R HA -0.294 4.135 4.340 0.147 0.000 0.253 394 R C -0.391 175.813 176.300 -0.159 0.000 0.987 394 R CA 0.903 56.934 56.100 -0.115 0.000 0.666 394 R CB -1.616 28.651 30.300 -0.055 0.000 1.072 394 R HN 0.946 nan 8.270 nan 0.000 0.447 395 N N -2.092 116.468 118.700 -0.233 0.000 2.708 395 N HA -0.168 4.661 4.740 0.147 0.000 0.249 395 N C -0.733 174.606 175.510 -0.285 0.000 1.097 395 N CA 2.014 54.929 53.050 -0.226 0.000 0.710 395 N CB -0.764 37.678 38.487 -0.075 0.000 1.032 395 N HN 0.414 nan 8.380 nan 0.000 0.551 396 T N 0.709 114.947 114.554 -0.527 0.000 2.797 396 T HA 0.666 5.104 4.350 0.147 0.000 0.279 396 T C -0.154 173.926 174.700 -1.034 0.000 0.991 396 T CA -0.283 61.481 62.100 -0.561 0.000 0.979 396 T CB 0.963 69.556 68.868 -0.458 0.000 0.943 396 T HN 0.040 nan 8.240 nan 0.000 0.444 397 F N 1.665 121.288 119.950 -0.545 0.000 2.546 397 F HA 0.604 5.219 4.527 0.146 0.000 0.320 397 F C -0.756 174.738 175.800 -0.510 0.000 1.076 397 F CA -1.102 56.590 58.000 -0.515 0.000 0.928 397 F CB 1.574 40.462 39.000 -0.186 0.000 1.189 397 F HN 0.461 nan 8.300 nan 0.000 0.465 398 Y N 1.325 121.741 120.300 0.195 0.000 2.364 398 Y HA 0.782 5.420 4.550 0.146 0.000 0.340 398 Y C 0.180 176.215 175.900 0.226 0.000 0.975 398 Y CA -0.898 57.270 58.100 0.113 0.000 1.089 398 Y CB 1.568 40.075 38.460 0.077 0.000 1.192 398 Y HN 0.755 nan 8.280 nan 0.000 0.454 399 A N 1.161 124.137 122.820 0.259 0.000 2.593 399 A HA 0.912 5.320 4.320 0.147 0.000 0.304 399 A C 0.172 177.779 177.584 0.038 0.000 1.233 399 A CA -0.313 51.842 52.037 0.196 0.000 0.661 399 A CB 0.626 19.815 19.000 0.315 0.000 1.338 399 A HN 1.606 nan 8.150 nan 0.000 0.495 400 G N -0.788 108.029 108.800 0.028 0.000 2.642 400 G HA2 -0.142 3.906 3.960 0.147 0.000 0.231 400 G HA3 -0.142 3.906 3.960 0.147 0.000 0.231 400 G C 0.408 175.292 174.900 -0.026 0.000 1.338 400 G CA 0.706 45.815 45.100 0.015 0.000 0.883 400 G HN 0.932 nan 8.290 nan 0.000 0.570 401 E N -0.844 119.360 120.200 0.006 0.000 2.031 401 E HA -0.116 4.322 4.350 0.147 0.000 0.193 401 E C 2.603 179.230 176.600 0.044 0.000 0.994 401 E CA 1.313 57.715 56.400 0.003 0.000 0.800 401 E CB -0.054 29.632 29.700 -0.023 0.000 0.752 401 E HN 0.453 nan 8.360 nan 0.000 0.447 402 I N 1.055 121.652 120.570 0.046 0.000 2.248 402 I HA -0.280 3.979 4.170 0.147 0.000 0.248 402 I C 1.842 178.111 176.117 0.254 0.000 1.107 402 I CA 1.469 62.821 61.300 0.087 0.000 1.373 402 I CB -0.023 37.989 38.000 0.020 0.000 1.055 402 I HN 0.116 nan 8.210 nan 0.000 0.418 403 M N -0.563 119.113 119.600 0.126 0.000 2.492 403 M HA 0.030 4.599 4.480 0.147 0.000 0.262 403 M C 1.755 178.067 176.300 0.021 0.000 1.090 403 M CA 1.130 56.478 55.300 0.080 0.000 1.110 403 M CB -1.447 30.923 32.600 -0.382 0.000 1.407 403 M HN 0.524 nan 8.290 nan 0.000 0.470 404 S N -1.729 114.019 115.700 0.079 0.000 3.669 404 S HA 0.471 5.029 4.470 0.147 0.000 0.171 404 S C -0.182 174.704 174.600 0.476 0.000 0.855 404 S CA -0.537 57.791 58.200 0.212 0.000 1.037 404 S CB 1.274 64.537 63.200 0.104 0.000 1.477 404 S HN 0.218 nan 8.310 nan 0.000 0.854 405 F N 0.576 120.618 119.950 0.154 0.000 2.688 405 F HA 0.601 5.218 4.527 0.150 0.000 0.308 405 F C 0.084 175.868 175.800 -0.027 0.000 1.117 405 F CA -0.385 57.686 58.000 0.118 0.000 0.976 405 F CB 1.257 40.258 39.000 0.002 0.000 1.291 405 F HN 0.517 nan 8.300 nan 0.000 0.439 406 G N 3.311 111.384 108.800 -1.212 0.000 3.180 406 G HA2 0.250 4.299 3.960 0.147 0.000 0.246 406 G HA3 0.250 4.299 3.960 0.147 0.000 0.246 406 G C -0.744 173.834 174.900 -0.537 0.000 0.939 406 G CA 0.264 44.892 45.100 -0.788 0.000 1.920 406 G HN 0.772 nan 8.290 nan 0.000 0.612 407 N N -1.385 117.199 118.700 -0.193 0.000 2.357 407 N HA 0.479 5.308 4.740 0.147 0.000 0.284 407 N C 0.583 176.067 175.510 -0.044 0.000 1.236 407 N CA -1.449 51.556 53.050 -0.074 0.000 0.774 407 N CB 0.716 39.161 38.487 -0.069 0.000 1.534 407 N HN -0.024 nan 8.380 nan 0.000 0.478 408 F N -1.232 118.740 119.950 0.037 0.000 2.325 408 F HA 0.233 4.851 4.527 0.151 0.000 0.299 408 F C 1.531 177.333 175.800 0.003 0.000 1.090 408 F CA 0.596 58.613 58.000 0.029 0.000 1.392 408 F CB -0.595 38.458 39.000 0.087 0.000 1.053 408 F HN 0.575 nan 8.300 nan 0.000 0.521 409 D N 0.497 120.701 120.400 -0.328 0.000 2.117 409 D HA -0.166 4.562 4.640 0.147 0.000 0.198 409 D C 2.071 178.316 176.300 -0.092 0.000 0.982 409 D CA 1.437 55.206 54.000 -0.386 0.000 0.828 409 D CB -0.046 39.929 40.800 -1.375 0.000 0.967 409 D HN 0.193 nan 8.370 nan 0.000 0.464 410 E N 0.043 120.200 120.200 -0.071 0.000 2.085 410 E HA -0.146 4.292 4.350 0.147 0.000 0.194 410 E C 2.499 179.196 176.600 0.161 0.000 0.994 410 E CA 1.393 57.841 56.400 0.081 0.000 0.801 410 E CB -0.576 29.201 29.700 0.127 0.000 0.743 410 E HN 0.485 nan 8.360 nan 0.000 0.453 411 V N -1.009 118.989 119.914 0.139 0.000 2.379 411 V HA -0.176 4.032 4.120 0.147 0.000 0.245 411 V C 2.487 178.713 176.094 0.219 0.000 1.044 411 V CA 1.422 63.820 62.300 0.164 0.000 1.036 411 V CB -1.134 30.748 31.823 0.098 0.000 0.664 411 V HN 0.141 nan 8.190 nan 0.000 0.453 412 C N 0.527 119.959 119.300 0.221 0.000 2.432 412 C HA -0.143 4.406 4.460 0.147 0.000 0.277 412 C C 2.675 177.795 174.990 0.216 0.000 1.249 412 C CA 1.785 60.952 59.018 0.248 0.000 1.725 412 C CB -1.701 26.224 27.740 0.309 0.000 2.028 412 C HN 0.801 nan 8.230 nan 0.000 0.477 413 H N -1.715 117.400 119.070 0.076 0.000 2.319 413 H HA -0.271 4.373 4.556 0.146 0.000 0.299 413 H C 2.250 177.596 175.328 0.029 0.000 1.092 413 H CA 2.099 58.152 56.048 0.007 0.000 1.302 413 H CB -0.266 29.502 29.762 0.010 0.000 1.373 413 H HN 0.602 nan 8.280 nan 0.000 0.497 414 Y N 0.700 121.065 120.300 0.109 0.000 2.181 414 Y HA -0.240 4.398 4.550 0.147 0.000 0.288 414 Y C 2.811 178.755 175.900 0.073 0.000 1.146 414 Y CA 1.697 59.842 58.100 0.076 0.000 1.164 414 Y CB -0.225 38.306 38.460 0.119 0.000 0.982 414 Y HN 0.155 nan 8.280 nan 0.000 0.515 415 S N -0.020 115.816 115.700 0.227 0.000 2.368 415 S HA -0.204 4.354 4.470 0.147 0.000 0.225 415 S C 1.990 176.555 174.600 -0.059 0.000 1.030 415 S CA 1.430 59.699 58.200 0.115 0.000 0.999 415 S CB -0.313 62.979 63.200 0.154 0.000 0.844 415 S HN 0.459 nan 8.310 nan 0.000 0.459 416 K N 1.145 121.433 120.400 -0.186 0.000 1.991 416 K HA -0.181 4.228 4.320 0.147 0.000 0.212 416 K C 1.292 177.714 176.600 -0.296 0.000 1.049 416 K CA 1.952 57.913 56.287 -0.544 0.000 0.932 416 K CB -0.255 31.706 32.500 -0.898 0.000 0.717 416 K HN 0.156 nan 8.250 nan 0.000 0.441 417 D N 0.870 121.152 120.400 -0.196 0.000 2.218 417 D HA -0.152 4.577 4.640 0.147 0.000 0.204 417 D C 1.869 178.014 176.300 -0.259 0.000 0.976 417 D CA 0.609 54.488 54.000 -0.202 0.000 0.853 417 D CB -0.133 40.554 40.800 -0.187 0.000 0.939 417 D HN 0.196 nan 8.370 nan 0.000 0.481 418 L N 0.438 121.508 121.223 -0.256 0.000 2.083 418 L HA -0.153 4.275 4.340 0.147 0.000 0.209 418 L C 2.158 179.020 176.870 -0.014 0.000 1.083 418 L CA 1.130 55.898 54.840 -0.120 0.000 0.752 418 L CB -0.154 41.887 42.059 -0.030 0.000 0.899 418 L HN -0.141 nan 8.230 nan 0.000 0.433 419 V N -0.759 119.074 119.914 -0.136 0.000 2.261 419 V HA -0.305 3.904 4.120 0.147 0.000 0.246 419 V C 2.464 178.544 176.094 -0.025 0.000 1.047 419 V CA 2.295 64.507 62.300 -0.146 0.000 1.015 419 V CB -1.152 30.534 31.823 -0.228 0.000 0.642 419 V HN 0.550 nan 8.190 nan 0.000 0.446 420 T N -0.148 114.353 114.554 -0.088 0.000 2.684 420 T HA -0.226 4.212 4.350 0.147 0.000 0.267 420 T C 2.047 176.648 174.700 -0.164 0.000 1.036 420 T CA 1.610 63.656 62.100 -0.091 0.000 1.148 420 T CB -0.282 68.520 68.868 -0.111 0.000 0.863 420 T HN 0.406 nan 8.240 nan 0.000 0.436 421 R N -0.317 119.998 120.500 -0.308 0.000 2.075 421 R HA 0.018 4.446 4.340 0.147 0.000 0.232 421 R C 1.550 177.410 176.300 -0.733 0.000 1.126 421 R CA 1.296 57.007 56.100 -0.649 0.000 0.963 421 R CB -0.176 29.488 30.300 -1.060 0.000 0.858 421 R HN 0.415 nan 8.270 nan 0.000 0.435 422 F N -3.113 116.776 119.950 -0.101 0.000 2.831 422 F HA 0.243 4.858 4.527 0.147 0.000 0.334 422 F C 1.113 176.675 175.800 -0.397 0.000 1.071 422 F CA -0.260 57.599 58.000 -0.234 0.000 1.172 422 F CB 0.387 39.131 39.000 -0.426 0.000 1.054 422 F HN -0.158 nan 8.300 nan 0.000 0.572 423 F N -0.942 118.938 119.950 -0.118 0.000 2.532 423 F HA 0.236 4.853 4.527 0.149 0.000 0.278 423 F C 1.377 177.248 175.800 0.118 0.000 0.975 423 F CA 0.028 57.928 58.000 -0.166 0.000 1.292 423 F CB -0.366 38.271 39.000 -0.604 0.000 1.112 423 F HN -0.487 nan 8.300 nan 0.000 0.703 424 V N 0.000 120.095 119.914 0.301 0.000 2.409 424 V HA 0.000 4.208 4.120 0.147 0.000 0.244 424 V CA 0.000 62.464 62.300 0.273 0.000 1.235 424 V CB 0.000 31.913 31.823 0.150 0.000 1.184 424 V HN 0.000 nan 8.190 nan 0.000 0.556