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 1aj8_1_A DATA FIRST_RESID 6 DATA SEQUENCE LAKGLEDVYI DQTNICYIDG KEGKLYYRGY SVEELAELST FEEVVYLLWW DATA SEQUENCE GKLPSLSELE NFKKELAKSR GLPKEVIEIM EALPKNTHPM GALRTIISYL DATA SEQUENCE GNIDDSGDIP VTPEEVYRIG ISVTAKIPTI VANWYRIKNG LEYVPPKEKL DATA SEQUENCE SHAANFLYML HGEEPPKEWE KAMDVALILY AEHEINASTL AVMTVGSTLS DATA SEQUENCE DYYSAILAGI GALKGPIHGG AVEEAIKQFM EIGSPEKVEE WFFKALQQKR DATA SEQUENCE KIMGAGHRVY KTYDPRARIF KKYASKLGDK KLFEIAERLE RLVEEYLSKK DATA SEQUENCE GISINVDYWS GLVFYGMKIP IELYTTIFAM GRIAGWTAHL AEYVSHNRII DATA SEQUENCE RPRLQYVGEI GKKYLPIELR R 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 6 L HA 0.000 nan 4.340 nan 0.000 0.249 6 L C 0.000 176.871 176.870 0.002 0.000 1.165 6 L CA 0.000 54.842 54.840 0.003 0.000 0.813 6 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 7 A N 3.710 126.531 122.820 0.001 0.000 3.015 7 A HA 0.357 4.676 4.320 -0.001 0.000 0.293 7 A C 0.204 177.780 177.584 -0.012 0.000 1.572 7 A CA -0.349 51.687 52.037 -0.001 0.000 1.274 7 A CB -0.305 18.698 19.000 0.004 0.000 1.156 7 A HN 0.580 nan 8.150 nan 0.000 0.562 8 K N 0.611 121.003 120.400 -0.014 0.000 2.436 8 K HA 0.306 4.625 4.320 -0.001 0.000 0.282 8 K C 1.211 177.792 176.600 -0.031 0.000 1.044 8 K CA 0.886 57.159 56.287 -0.022 0.000 1.028 8 K CB 0.378 32.866 32.500 -0.020 0.000 0.919 8 K HN 1.080 nan 8.250 nan 0.000 0.474 9 G N 2.828 111.603 108.800 -0.042 0.000 2.162 9 G HA2 -0.324 3.636 3.960 -0.001 0.000 0.260 9 G HA3 -0.324 3.636 3.960 -0.001 0.000 0.260 9 G C 0.499 175.361 174.900 -0.063 0.000 0.976 9 G CA 0.100 45.165 45.100 -0.057 0.000 0.655 9 G HN 0.746 nan 8.290 nan 0.000 0.533 10 L N -0.960 120.233 121.223 -0.049 0.000 4.001 10 L HA -0.194 4.145 4.340 -0.001 0.000 0.413 10 L C 0.924 177.761 176.870 -0.056 0.000 1.185 10 L CA 1.142 55.953 54.840 -0.048 0.000 0.963 10 L CB -1.060 40.960 42.059 -0.065 0.000 1.976 10 L HN 0.791 nan 8.230 nan 0.000 0.939 11 E N 1.275 121.448 120.200 -0.045 0.000 2.480 11 E HA -0.060 4.289 4.350 -0.001 0.000 0.258 11 E C 0.745 177.333 176.600 -0.020 0.000 0.984 11 E CA 0.333 56.706 56.400 -0.044 0.000 0.930 11 E CB 0.345 30.029 29.700 -0.026 0.000 0.936 11 E HN 0.238 nan 8.360 nan 0.000 0.466 12 D N 2.008 122.382 120.400 -0.044 0.000 3.012 12 D HA -0.155 4.485 4.640 -0.001 0.000 0.222 12 D C -1.020 175.339 176.300 0.099 0.000 1.167 12 D CA 0.719 54.731 54.000 0.021 0.000 0.854 12 D CB -1.055 39.806 40.800 0.102 0.000 1.107 12 D HN 0.176 nan 8.370 nan 0.000 0.421 13 V N 1.521 121.435 119.914 -0.001 0.000 2.370 13 V HA 0.215 4.334 4.120 -0.001 0.000 0.279 13 V C 0.136 176.242 176.094 0.020 0.000 1.029 13 V CA -0.568 61.780 62.300 0.079 0.000 0.870 13 V CB 0.857 32.697 31.823 0.027 0.000 0.984 13 V HN -0.036 nan 8.190 nan 0.000 0.451 14 Y N 5.218 125.531 120.300 0.021 0.000 2.383 14 Y HA 0.339 4.888 4.550 -0.001 0.000 0.344 14 Y C 1.069 176.995 175.900 0.044 0.000 0.986 14 Y CA -0.778 57.343 58.100 0.035 0.000 1.175 14 Y CB 1.003 39.489 38.460 0.044 0.000 1.152 14 Y HN 0.707 nan 8.280 nan 0.000 0.511 15 I N -1.341 119.305 120.570 0.127 0.000 3.728 15 I HA 0.324 4.494 4.170 -0.001 0.000 0.307 15 I C -0.230 176.004 176.117 0.194 0.000 1.276 15 I CA 0.708 62.083 61.300 0.126 0.000 1.285 15 I CB 0.472 38.504 38.000 0.054 0.000 1.038 15 I HN 0.443 nan 8.210 nan 0.000 0.445 16 D N -0.334 120.191 120.400 0.208 0.000 2.913 16 D HA 0.210 4.849 4.640 -0.001 0.000 0.293 16 D C -1.563 174.852 176.300 0.193 0.000 1.238 16 D CA -0.493 53.632 54.000 0.209 0.000 0.738 16 D CB 1.015 42.002 40.800 0.312 0.000 1.254 16 D HN 0.187 nan 8.370 nan 0.000 0.429 17 Q N -0.033 119.854 119.800 0.146 0.000 2.227 17 Q HA 0.643 4.982 4.340 -0.001 0.000 0.245 17 Q C -0.765 175.326 176.000 0.152 0.000 0.926 17 Q CA -0.472 55.411 55.803 0.132 0.000 0.895 17 Q CB 1.921 30.701 28.738 0.070 0.000 1.230 17 Q HN 0.364 nan 8.270 nan 0.000 0.450 18 T N 0.100 114.748 114.554 0.156 0.000 2.894 18 T HA 0.305 4.655 4.350 -0.001 0.000 0.309 18 T C -0.686 174.091 174.700 0.128 0.000 1.208 18 T CA -0.480 61.715 62.100 0.158 0.000 1.016 18 T CB 1.126 70.127 68.868 0.223 0.000 1.192 18 T HN 0.577 nan 8.240 nan 0.000 0.491 19 N N 2.274 121.033 118.700 0.099 0.000 2.170 19 N HA 0.383 5.122 4.740 -0.001 0.000 0.222 19 N C 1.200 176.765 175.510 0.091 0.000 1.218 19 N CA -0.062 53.041 53.050 0.087 0.000 0.889 19 N CB 0.109 38.638 38.487 0.069 0.000 1.083 19 N HN 0.616 nan 8.380 nan 0.000 0.520 20 I N -1.014 119.601 120.570 0.075 0.000 2.270 20 I HA 0.077 4.247 4.170 -0.001 0.000 0.239 20 I C 0.613 176.831 176.117 0.168 0.000 1.080 20 I CA 0.415 61.746 61.300 0.051 0.000 1.383 20 I CB 0.155 38.058 38.000 -0.163 0.000 1.097 20 I HN 0.185 nan 8.210 nan 0.000 0.420 21 C N -0.522 118.921 119.300 0.238 0.000 2.880 21 C HA 0.534 4.993 4.460 -0.001 0.000 0.320 21 C C -1.235 173.971 174.990 0.359 0.000 1.176 21 C CA -0.805 58.418 59.018 0.341 0.000 1.390 21 C CB 1.123 29.074 27.740 0.353 0.000 1.846 21 C HN 0.365 nan 8.230 nan 0.000 0.478 22 Y N 4.977 125.443 120.300 0.276 0.000 2.364 22 Y HA 0.821 5.370 4.550 -0.001 0.000 0.340 22 Y C -0.720 175.337 175.900 0.261 0.000 0.975 22 Y CA -1.045 57.194 58.100 0.231 0.000 1.089 22 Y CB 1.099 39.677 38.460 0.196 0.000 1.192 22 Y HN 0.730 nan 8.280 nan 0.000 0.454 23 I N 5.490 125.679 120.570 -0.635 0.000 2.509 23 I HA 0.258 4.427 4.170 -0.001 0.000 0.293 23 I C -1.103 174.572 176.117 -0.736 0.000 1.020 23 I CA -0.830 60.175 61.300 -0.492 0.000 1.088 23 I CB 1.827 39.555 38.000 -0.455 0.000 1.267 23 I HN 0.540 nan 8.210 nan 0.000 0.430 24 D N 4.770 125.006 120.400 -0.273 0.000 2.477 24 D HA 0.252 4.891 4.640 -0.001 0.000 0.239 24 D C 1.008 177.358 176.300 0.083 0.000 1.102 24 D CA -0.333 53.634 54.000 -0.055 0.000 0.901 24 D CB 1.652 42.578 40.800 0.210 0.000 1.026 24 D HN 0.727 nan 8.370 nan 0.000 0.515 25 G N 3.129 111.924 108.800 -0.008 0.000 2.422 25 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.218 25 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.218 25 G C 1.421 176.434 174.900 0.188 0.000 1.146 25 G CA 0.594 45.733 45.100 0.065 0.000 0.769 25 G HN 0.415 nan 8.290 nan 0.000 0.547 26 K N 0.006 120.491 120.400 0.142 0.000 2.167 26 K HA 0.040 4.359 4.320 -0.001 0.000 0.203 26 K C 2.114 178.799 176.600 0.141 0.000 1.052 26 K CA 0.958 57.326 56.287 0.135 0.000 0.956 26 K CB 0.116 32.683 32.500 0.111 0.000 0.735 26 K HN 0.125 nan 8.250 nan 0.000 0.451 27 E N -0.469 119.824 120.200 0.156 0.000 2.452 27 E HA 0.052 4.401 4.350 -0.001 0.000 0.197 27 E C 0.627 177.309 176.600 0.138 0.000 1.022 27 E CA 0.445 56.928 56.400 0.140 0.000 0.890 27 E CB 0.747 30.537 29.700 0.150 0.000 0.918 27 E HN 0.385 nan 8.360 nan 0.000 0.496 28 G N 2.270 111.190 108.800 0.200 0.000 2.289 28 G HA2 -0.303 3.657 3.960 -0.001 0.000 0.280 28 G HA3 -0.303 3.657 3.960 -0.001 0.000 0.280 28 G C -0.177 174.773 174.900 0.082 0.000 1.089 28 G CA 0.520 45.693 45.100 0.121 0.000 0.939 28 G HN 0.140 nan 8.290 nan 0.000 0.499 29 K N -0.957 119.562 120.400 0.199 0.000 2.259 29 K HA 0.805 5.124 4.320 -0.001 0.000 0.252 29 K C -0.611 176.060 176.600 0.118 0.000 0.936 29 K CA -1.062 55.283 56.287 0.097 0.000 0.810 29 K CB 2.251 34.875 32.500 0.206 0.000 1.143 29 K HN 0.243 nan 8.250 nan 0.000 0.427 30 L N 2.781 123.926 121.223 -0.130 0.000 2.436 30 L HA 0.514 4.853 4.340 -0.001 0.000 0.268 30 L C -2.033 174.656 176.870 -0.300 0.000 0.974 30 L CA -0.354 54.478 54.840 -0.014 0.000 0.826 30 L CB 1.250 43.395 42.059 0.143 0.000 1.291 30 L HN 0.560 nan 8.230 nan 0.000 0.406 31 Y N 3.991 124.426 120.300 0.226 0.000 2.442 31 Y HA 0.583 5.132 4.550 -0.001 0.000 0.344 31 Y C -1.151 174.987 175.900 0.396 0.000 0.976 31 Y CA -0.584 57.655 58.100 0.232 0.000 1.040 31 Y CB 1.926 40.537 38.460 0.251 0.000 1.228 31 Y HN 0.346 nan 8.280 nan 0.000 0.451 32 Y N 3.373 123.886 120.300 0.355 0.000 2.417 32 Y HA 0.362 4.911 4.550 -0.001 0.000 0.336 32 Y C 0.365 176.454 175.900 0.315 0.000 0.961 32 Y CA -1.827 56.447 58.100 0.290 0.000 1.215 32 Y CB 0.955 39.553 38.460 0.230 0.000 1.120 32 Y HN 0.617 nan 8.280 nan 0.000 0.499 33 R N 1.775 122.510 120.500 0.391 0.000 3.516 33 R HA -0.234 4.105 4.340 -0.001 0.000 0.271 33 R C 1.106 177.519 176.300 0.188 0.000 1.098 33 R CA 0.953 57.218 56.100 0.275 0.000 0.732 33 R CB -1.913 28.564 30.300 0.294 0.000 1.152 33 R HN 1.167 nan 8.270 nan 0.000 0.455 34 G N -1.841 107.058 108.800 0.164 0.000 2.217 34 G HA2 -0.362 3.598 3.960 -0.001 0.000 0.246 34 G HA3 -0.362 3.598 3.960 -0.001 0.000 0.246 34 G C -0.188 174.690 174.900 -0.036 0.000 0.990 34 G CA 0.353 45.415 45.100 -0.063 0.000 0.627 34 G HN 0.348 nan 8.290 nan 0.000 0.522 35 Y N 2.282 122.766 120.300 0.306 0.000 2.328 35 Y HA 0.570 5.119 4.550 -0.001 0.000 0.337 35 Y C 1.130 177.171 175.900 0.236 0.000 1.008 35 Y CA -0.381 57.878 58.100 0.265 0.000 1.129 35 Y CB 1.554 40.110 38.460 0.161 0.000 1.185 35 Y HN 0.380 nan 8.280 nan 0.000 0.476 36 S N 1.268 117.142 115.700 0.290 0.000 2.563 36 S HA -0.022 4.447 4.470 -0.001 0.000 0.284 36 S C 1.107 175.601 174.600 -0.177 0.000 1.331 36 S CA -0.475 57.622 58.200 -0.171 0.000 1.047 36 S CB 1.181 64.277 63.200 -0.175 0.000 0.859 36 S HN 0.732 nan 8.310 nan 0.000 0.514 37 V N 2.284 121.993 119.914 -0.341 0.000 2.490 37 V HA -0.127 3.992 4.120 -0.001 0.000 0.250 37 V C 2.246 178.196 176.094 -0.239 0.000 1.061 37 V CA 2.391 64.456 62.300 -0.393 0.000 1.064 37 V CB -1.032 30.534 31.823 -0.428 0.000 0.670 37 V HN 0.979 nan 8.190 nan 0.000 0.461 38 E N 0.127 120.214 120.200 -0.188 0.000 2.031 38 E HA -0.230 4.119 4.350 -0.001 0.000 0.193 38 E C 2.252 178.804 176.600 -0.080 0.000 0.994 38 E CA 1.879 58.204 56.400 -0.126 0.000 0.800 38 E CB -0.268 29.369 29.700 -0.105 0.000 0.752 38 E HN 0.680 nan 8.360 nan 0.000 0.447 39 E N 0.035 120.206 120.200 -0.048 0.000 2.085 39 E HA -0.190 4.159 4.350 -0.001 0.000 0.194 39 E C 2.041 178.627 176.600 -0.022 0.000 0.994 39 E CA 0.903 57.300 56.400 -0.005 0.000 0.801 39 E CB -0.061 29.677 29.700 0.063 0.000 0.743 39 E HN 0.217 nan 8.360 nan 0.000 0.453 40 L N -0.016 121.181 121.223 -0.043 0.000 2.072 40 L HA -0.114 4.226 4.340 -0.001 0.000 0.205 40 L C 2.554 179.397 176.870 -0.045 0.000 1.079 40 L CA 0.853 55.666 54.840 -0.045 0.000 0.752 40 L CB -0.366 41.669 42.059 -0.039 0.000 0.906 40 L HN 0.128 nan 8.230 nan 0.000 0.436 41 A N -0.263 122.508 122.820 -0.081 0.000 1.972 41 A HA -0.248 4.071 4.320 -0.001 0.000 0.219 41 A C 2.287 179.851 177.584 -0.033 0.000 1.169 41 A CA 1.940 53.926 52.037 -0.085 0.000 0.635 41 A CB -0.391 18.524 19.000 -0.142 0.000 0.810 41 A HN 0.515 nan 8.150 nan 0.000 0.446 42 E N -0.591 119.596 120.200 -0.023 0.000 2.140 42 E HA 0.029 4.378 4.350 -0.001 0.000 0.191 42 E C 1.482 178.083 176.600 0.003 0.000 0.973 42 E CA 0.677 57.077 56.400 -0.000 0.000 0.829 42 E CB -0.023 29.671 29.700 -0.009 0.000 0.781 42 E HN 0.602 nan 8.360 nan 0.000 0.466 43 L N -0.115 121.103 121.223 -0.008 0.000 2.701 43 L HA 0.276 4.615 4.340 -0.001 0.000 0.238 43 L C 1.316 178.178 176.870 -0.014 0.000 1.106 43 L CA -0.373 54.461 54.840 -0.009 0.000 0.898 43 L CB 0.882 42.932 42.059 -0.015 0.000 1.188 43 L HN -0.082 nan 8.230 nan 0.000 0.508 44 S N -0.490 115.202 115.700 -0.013 0.000 2.677 44 S HA 0.678 5.148 4.470 -0.001 0.000 0.290 44 S C 0.026 174.643 174.600 0.027 0.000 1.124 44 S CA -0.069 58.127 58.200 -0.007 0.000 1.017 44 S CB 1.282 64.471 63.200 -0.018 0.000 1.215 44 S HN 0.298 nan 8.310 nan 0.000 0.524 45 T N -1.246 113.336 114.554 0.047 0.000 2.865 45 T HA 0.490 4.839 4.350 -0.001 0.000 0.294 45 T C 0.467 175.253 174.700 0.143 0.000 1.119 45 T CA -0.583 61.574 62.100 0.096 0.000 1.007 45 T CB 0.663 69.583 68.868 0.087 0.000 1.225 45 T HN 0.401 nan 8.240 nan 0.000 0.515 46 F N 1.532 121.500 119.950 0.031 0.000 2.095 46 F HA 0.010 4.536 4.527 -0.001 0.000 0.298 46 F C 2.180 177.975 175.800 -0.009 0.000 1.104 46 F CA 1.862 59.872 58.000 0.017 0.000 1.232 46 F CB -0.661 38.356 39.000 0.029 0.000 0.987 46 F HN 0.785 nan 8.300 nan 0.000 0.475 47 E N 0.113 120.274 120.200 -0.065 0.000 2.097 47 E HA -0.271 4.079 4.350 -0.001 0.000 0.196 47 E C 2.213 178.818 176.600 0.008 0.000 1.000 47 E CA 1.774 58.097 56.400 -0.128 0.000 0.804 47 E CB -0.392 29.296 29.700 -0.020 0.000 0.740 47 E HN 0.616 nan 8.360 nan 0.000 0.454 48 E N 0.043 120.253 120.200 0.017 0.000 2.106 48 E HA -0.143 4.206 4.350 -0.001 0.000 0.192 48 E C 1.923 178.522 176.600 -0.001 0.000 0.984 48 E CA 0.846 57.264 56.400 0.029 0.000 0.806 48 E CB 0.184 29.877 29.700 -0.011 0.000 0.750 48 E HN 0.081 nan 8.360 nan 0.000 0.458 49 V N 0.400 120.280 119.914 -0.056 0.000 2.358 49 V HA -0.222 3.897 4.120 -0.001 0.000 0.246 49 V C 2.346 178.303 176.094 -0.228 0.000 1.047 49 V CA 1.285 63.554 62.300 -0.051 0.000 1.035 49 V CB -0.082 31.775 31.823 0.056 0.000 0.658 49 V HN 0.210 nan 8.190 nan 0.000 0.452 50 V N -0.985 118.645 119.914 -0.473 0.000 2.343 50 V HA -0.300 3.819 4.120 -0.001 0.000 0.247 50 V C 2.177 177.785 176.094 -0.810 0.000 1.051 50 V CA 2.415 64.233 62.300 -0.804 0.000 1.036 50 V CB -0.794 30.434 31.823 -0.991 0.000 0.654 50 V HN 0.646 nan 8.190 nan 0.000 0.451 51 Y N 0.513 120.524 120.300 -0.482 0.000 2.128 51 Y HA -0.270 4.279 4.550 -0.001 0.000 0.284 51 Y C 2.271 178.045 175.900 -0.209 0.000 1.154 51 Y CA 2.028 59.890 58.100 -0.396 0.000 1.149 51 Y CB -0.310 38.051 38.460 -0.165 0.000 0.976 51 Y HN 0.230 nan 8.280 nan 0.000 0.505 52 L N 0.012 121.289 121.223 0.091 0.000 2.012 52 L HA -0.214 4.125 4.340 -0.001 0.000 0.210 52 L C 2.139 179.004 176.870 -0.009 0.000 1.073 52 L CA 1.830 56.737 54.840 0.111 0.000 0.748 52 L CB -0.898 41.225 42.059 0.107 0.000 0.891 52 L HN 0.331 nan 8.230 nan 0.000 0.431 53 L N -1.923 119.220 121.223 -0.132 0.000 2.083 53 L HA -0.227 4.112 4.340 -0.001 0.000 0.209 53 L C 2.331 179.175 176.870 -0.043 0.000 1.083 53 L CA 1.232 56.012 54.840 -0.100 0.000 0.752 53 L CB -0.662 41.297 42.059 -0.166 0.000 0.899 53 L HN 0.434 nan 8.230 nan 0.000 0.433 54 W N -1.504 119.428 121.300 -0.612 0.000 2.494 54 W HA -0.058 4.602 4.660 -0.001 0.000 0.286 54 W C 2.054 177.798 176.519 -1.291 0.000 1.218 54 W CA -0.115 56.560 57.345 -1.116 0.000 1.313 54 W CB -0.655 27.619 29.460 -1.976 0.000 1.105 54 W HN 0.197 nan 8.180 nan 0.000 0.561 55 W N -0.490 120.607 121.300 -0.339 0.000 3.127 55 W HA 0.389 5.049 4.660 -0.001 0.000 0.344 55 W C 1.553 178.012 176.519 -0.100 0.000 1.151 55 W CA 0.728 57.882 57.345 -0.319 0.000 1.765 55 W CB -0.589 28.534 29.460 -0.562 0.000 1.085 55 W HN 0.185 nan 8.180 nan 0.000 0.596 56 G N 1.702 110.554 108.800 0.087 0.000 2.199 56 G HA2 -0.314 3.646 3.960 -0.001 0.000 0.254 56 G HA3 -0.314 3.646 3.960 -0.001 0.000 0.254 56 G C 0.221 175.242 174.900 0.200 0.000 0.982 56 G CA 0.877 46.059 45.100 0.137 0.000 0.632 56 G HN 0.360 nan 8.290 nan 0.000 0.529 57 K N -0.837 119.712 120.400 0.248 0.000 2.533 57 K HA 0.791 5.111 4.320 -0.001 0.000 0.272 57 K C -0.233 176.527 176.600 0.267 0.000 0.985 57 K CA -1.332 55.116 56.287 0.268 0.000 0.876 57 K CB 1.106 33.735 32.500 0.215 0.000 1.452 57 K HN 0.105 nan 8.250 nan 0.000 0.439 58 L N 2.485 123.802 121.223 0.157 0.000 2.453 58 L HA 0.302 4.642 4.340 -0.001 0.000 0.272 58 L C -1.825 175.017 176.870 -0.047 0.000 1.182 58 L CA -1.676 53.174 54.840 0.016 0.000 0.858 58 L CB 0.249 42.255 42.059 -0.088 0.000 1.120 58 L HN 0.592 nan 8.230 nan 0.000 0.474 59 P HA 0.111 nan 4.420 nan 0.000 0.274 59 P C -0.611 176.512 177.300 -0.295 0.000 1.237 59 P CA -0.544 62.212 63.100 -0.574 0.000 0.793 59 P CB 1.208 32.152 31.700 -1.259 0.000 0.977 60 S N 1.584 117.137 115.700 -0.244 0.000 2.655 60 S HA 0.116 4.585 4.470 -0.001 0.000 0.265 60 S C 1.425 175.939 174.600 -0.143 0.000 1.240 60 S CA -0.642 57.475 58.200 -0.139 0.000 0.986 60 S CB -0.151 62.992 63.200 -0.095 0.000 0.985 60 S HN 0.268 nan 8.310 nan 0.000 0.562 61 L N 1.736 122.905 121.223 -0.090 0.000 1.990 61 L HA -0.113 4.226 4.340 -0.001 0.000 0.213 61 L C 2.973 179.801 176.870 -0.070 0.000 1.072 61 L CA 2.766 57.564 54.840 -0.071 0.000 0.755 61 L CB -2.159 39.873 42.059 -0.045 0.000 0.889 61 L HN 1.056 nan 8.230 nan 0.000 0.432 62 S N -1.796 113.866 115.700 -0.064 0.000 2.406 62 S HA -0.151 4.318 4.470 -0.001 0.000 0.228 62 S C 1.747 176.310 174.600 -0.062 0.000 1.020 62 S CA 0.919 59.090 58.200 -0.049 0.000 0.965 62 S CB -0.377 62.801 63.200 -0.037 0.000 0.798 62 S HN 0.497 nan 8.310 nan 0.000 0.488 63 E N 0.693 120.822 120.200 -0.118 0.000 2.077 63 E HA -0.067 4.283 4.350 -0.001 0.000 0.193 63 E C 2.004 178.501 176.600 -0.172 0.000 0.989 63 E CA 1.173 57.472 56.400 -0.168 0.000 0.800 63 E CB -0.259 29.252 29.700 -0.314 0.000 0.746 63 E HN 0.420 nan 8.360 nan 0.000 0.452 64 L N 1.299 122.389 121.223 -0.222 0.000 2.027 64 L HA -0.141 4.199 4.340 -0.001 0.000 0.206 64 L C 2.086 178.976 176.870 0.034 0.000 1.074 64 L CA 1.754 56.531 54.840 -0.105 0.000 0.745 64 L CB -0.251 41.730 42.059 -0.130 0.000 0.898 64 L HN -0.042 nan 8.230 nan 0.000 0.433 65 E N -0.050 120.150 120.200 0.001 0.000 2.077 65 E HA -0.249 4.100 4.350 -0.001 0.000 0.193 65 E C 2.056 178.684 176.600 0.047 0.000 0.989 65 E CA 1.171 57.582 56.400 0.019 0.000 0.800 65 E CB -0.507 29.194 29.700 0.003 0.000 0.746 65 E HN 0.625 nan 8.360 nan 0.000 0.452 66 N N -0.215 118.521 118.700 0.061 0.000 2.188 66 N HA -0.157 4.582 4.740 -0.001 0.000 0.184 66 N C 1.903 177.514 175.510 0.169 0.000 1.018 66 N CA 0.683 53.785 53.050 0.086 0.000 0.858 66 N CB -0.229 38.295 38.487 0.063 0.000 0.989 66 N HN 0.078 nan 8.380 nan 0.000 0.426 67 F N 2.261 122.243 119.950 0.052 0.000 2.146 67 F HA 0.048 4.574 4.527 -0.001 0.000 0.298 67 F C 2.238 178.098 175.800 0.100 0.000 1.096 67 F CA 1.152 59.226 58.000 0.123 0.000 1.275 67 F CB -0.321 38.835 39.000 0.260 0.000 1.008 67 F HN -0.090 nan 8.300 nan 0.000 0.480 68 K N 0.329 120.718 120.400 -0.019 0.000 2.152 68 K HA -0.235 4.084 4.320 -0.001 0.000 0.206 68 K C 2.231 178.786 176.600 -0.075 0.000 1.048 68 K CA 1.531 57.746 56.287 -0.120 0.000 0.933 68 K CB -0.256 32.233 32.500 -0.017 0.000 0.721 68 K HN 0.303 nan 8.250 nan 0.000 0.447 69 K N 1.614 122.008 120.400 -0.010 0.000 2.062 69 K HA -0.160 4.159 4.320 -0.001 0.000 0.205 69 K C 1.649 178.260 176.600 0.018 0.000 1.051 69 K CA 1.387 57.683 56.287 0.015 0.000 0.941 69 K CB 0.115 32.636 32.500 0.036 0.000 0.719 69 K HN 0.100 nan 8.250 nan 0.000 0.440 70 E N 0.814 121.030 120.200 0.026 0.000 2.077 70 E HA -0.187 4.163 4.350 -0.001 0.000 0.193 70 E C 2.115 178.726 176.600 0.018 0.000 0.989 70 E CA 1.368 57.802 56.400 0.057 0.000 0.800 70 E CB -0.056 29.730 29.700 0.143 0.000 0.746 70 E HN 0.269 nan 8.360 nan 0.000 0.452 71 L N 0.473 121.636 121.223 -0.100 0.000 1.976 71 L HA -0.210 4.129 4.340 -0.001 0.000 0.209 71 L C 2.625 179.513 176.870 0.029 0.000 1.071 71 L CA 1.126 55.915 54.840 -0.086 0.000 0.746 71 L CB -0.569 41.327 42.059 -0.272 0.000 0.890 71 L HN 0.165 nan 8.230 nan 0.000 0.432 72 A N 1.120 123.954 122.820 0.023 0.000 1.927 72 A HA -0.277 4.042 4.320 -0.001 0.000 0.220 72 A C 2.134 179.764 177.584 0.078 0.000 1.185 72 A CA 2.432 54.508 52.037 0.065 0.000 0.639 72 A CB -0.665 18.364 19.000 0.047 0.000 0.820 72 A HN 0.595 nan 8.150 nan 0.000 0.451 73 K N -0.807 119.633 120.400 0.067 0.000 2.525 73 K HA 0.182 4.501 4.320 -0.001 0.000 0.192 73 K C 0.817 177.473 176.600 0.092 0.000 1.029 73 K CA 1.177 57.510 56.287 0.076 0.000 1.029 73 K CB 0.042 32.581 32.500 0.066 0.000 0.814 73 K HN 0.235 nan 8.250 nan 0.000 0.503 74 S N 0.853 116.615 115.700 0.103 0.000 2.539 74 S HA 0.180 4.649 4.470 -0.001 0.000 0.221 74 S C 1.182 175.871 174.600 0.148 0.000 0.987 74 S CA -0.540 57.734 58.200 0.123 0.000 0.929 74 S CB 0.276 63.552 63.200 0.127 0.000 0.832 74 S HN 0.335 nan 8.310 nan 0.000 0.492 75 R N 1.670 122.260 120.500 0.150 0.000 2.189 75 R HA 0.055 4.394 4.340 -0.001 0.000 0.223 75 R C 1.373 177.777 176.300 0.173 0.000 1.092 75 R CA 0.568 56.769 56.100 0.168 0.000 0.989 75 R CB -0.319 30.074 30.300 0.155 0.000 0.876 75 R HN 0.288 nan 8.270 nan 0.000 0.457 76 G N 1.030 109.929 108.800 0.165 0.000 2.527 76 G HA2 0.343 4.302 3.960 -0.001 0.000 0.248 76 G HA3 0.343 4.302 3.960 -0.001 0.000 0.248 76 G C -0.529 174.484 174.900 0.188 0.000 1.231 76 G CA -0.495 44.715 45.100 0.184 0.000 0.838 76 G HN 0.017 nan 8.290 nan 0.000 0.570 77 L N 2.286 123.638 121.223 0.215 0.000 2.313 77 L HA 0.313 4.652 4.340 -0.001 0.000 0.283 77 L C -1.996 174.943 176.870 0.115 0.000 1.013 77 L CA -1.815 53.135 54.840 0.185 0.000 0.816 77 L CB 2.167 44.367 42.059 0.235 0.000 1.236 77 L HN 0.334 nan 8.230 nan 0.000 0.419 78 P HA -0.014 nan 4.420 nan 0.000 0.268 78 P C 0.447 177.774 177.300 0.045 0.000 1.208 78 P CA -0.289 62.857 63.100 0.076 0.000 0.777 78 P CB 0.737 32.492 31.700 0.092 0.000 0.875 79 K N 2.177 122.585 120.400 0.014 0.000 2.103 79 K HA -0.224 4.095 4.320 -0.001 0.000 0.207 79 K C 1.208 177.807 176.600 -0.003 0.000 1.048 79 K CA 1.928 58.200 56.287 -0.024 0.000 0.930 79 K CB -0.021 32.467 32.500 -0.021 0.000 0.716 79 K HN 0.466 nan 8.250 nan 0.000 0.444 80 E N 0.142 120.375 120.200 0.055 0.000 2.153 80 E HA -0.133 4.217 4.350 -0.001 0.000 0.194 80 E C 2.016 178.646 176.600 0.050 0.000 0.988 80 E CA 1.125 57.575 56.400 0.083 0.000 0.811 80 E CB -0.117 29.702 29.700 0.198 0.000 0.746 80 E HN 0.038 nan 8.360 nan 0.000 0.466 81 V N 1.318 121.314 119.914 0.137 0.000 2.307 81 V HA -0.234 3.885 4.120 -0.001 0.000 0.245 81 V C 2.235 178.324 176.094 -0.008 0.000 1.045 81 V CA 1.582 63.947 62.300 0.108 0.000 1.024 81 V CB -0.388 31.558 31.823 0.205 0.000 0.651 81 V HN 0.249 nan 8.190 nan 0.000 0.449 82 I N -0.141 120.423 120.570 -0.011 0.000 2.286 82 I HA -0.250 3.920 4.170 -0.001 0.000 0.248 82 I C 2.523 178.614 176.117 -0.044 0.000 1.115 82 I CA 1.579 62.855 61.300 -0.042 0.000 1.392 82 I CB -0.394 37.480 38.000 -0.211 0.000 1.065 82 I HN 0.389 nan 8.210 nan 0.000 0.418 83 E N 0.564 120.722 120.200 -0.071 0.000 2.077 83 E HA -0.206 4.143 4.350 -0.001 0.000 0.193 83 E C 2.262 178.798 176.600 -0.106 0.000 0.989 83 E CA 1.098 57.455 56.400 -0.073 0.000 0.800 83 E CB 0.020 29.679 29.700 -0.068 0.000 0.746 83 E HN 0.392 nan 8.360 nan 0.000 0.452 84 I N 0.765 121.208 120.570 -0.213 0.000 2.315 84 I HA -0.233 3.937 4.170 -0.001 0.000 0.248 84 I C 2.345 178.380 176.117 -0.137 0.000 1.117 84 I CA 1.290 62.418 61.300 -0.287 0.000 1.404 84 I CB -0.666 36.942 38.000 -0.654 0.000 1.071 84 I HN 0.236 nan 8.210 nan 0.000 0.419 85 M N 0.002 119.568 119.600 -0.057 0.000 2.117 85 M HA -0.227 4.252 4.480 -0.001 0.000 0.262 85 M C 1.946 178.363 176.300 0.194 0.000 1.065 85 M CA 1.733 57.083 55.300 0.083 0.000 1.114 85 M CB -0.422 32.297 32.600 0.198 0.000 1.361 85 M HN 0.156 nan 8.290 nan 0.000 0.408 86 E N -0.133 120.132 120.200 0.109 0.000 2.338 86 E HA -0.080 4.269 4.350 -0.001 0.000 0.197 86 E C 1.601 178.247 176.600 0.076 0.000 1.007 86 E CA 0.791 57.251 56.400 0.100 0.000 0.849 86 E CB 0.025 29.749 29.700 0.040 0.000 0.774 86 E HN 0.478 nan 8.360 nan 0.000 0.506 87 A N 0.288 123.130 122.820 0.037 0.000 2.267 87 A HA 0.151 4.470 4.320 -0.001 0.000 0.213 87 A C 0.760 178.363 177.584 0.032 0.000 1.192 87 A CA -0.180 51.865 52.037 0.014 0.000 0.851 87 A CB 0.120 19.098 19.000 -0.036 0.000 0.881 87 A HN 0.049 nan 8.150 nan 0.000 0.494 88 L N 0.898 122.161 121.223 0.066 0.000 2.439 88 L HA 0.235 4.575 4.340 -0.001 0.000 0.269 88 L C -2.268 174.705 176.870 0.172 0.000 1.179 88 L CA -1.901 52.972 54.840 0.055 0.000 0.828 88 L CB 0.182 42.180 42.059 -0.102 0.000 1.106 88 L HN 0.027 nan 8.230 nan 0.000 0.467 89 P HA 0.028 nan 4.420 nan 0.000 0.263 89 P C -0.078 177.386 177.300 0.273 0.000 1.195 89 P CA -0.080 63.108 63.100 0.146 0.000 0.762 89 P CB 0.568 32.324 31.700 0.093 0.000 0.799 90 K N 2.904 123.421 120.400 0.195 0.000 2.218 90 K HA -0.208 4.111 4.320 -0.001 0.000 0.205 90 K C 1.350 178.038 176.600 0.146 0.000 1.046 90 K CA 1.927 58.293 56.287 0.130 0.000 0.933 90 K CB -0.578 31.924 32.500 0.002 0.000 0.728 90 K HN 0.636 nan 8.250 nan 0.000 0.454 91 N N -1.418 117.387 118.700 0.175 0.000 2.398 91 N HA -0.037 4.702 4.740 -0.001 0.000 0.188 91 N C -0.549 175.159 175.510 0.330 0.000 1.122 91 N CA -0.090 53.075 53.050 0.193 0.000 0.866 91 N CB 0.212 38.780 38.487 0.135 0.000 0.970 91 N HN -0.211 nan 8.380 nan 0.000 0.462 92 T N 1.491 116.284 114.554 0.400 0.000 2.871 92 T HA -0.070 4.279 4.350 -0.001 0.000 0.296 92 T C -0.091 174.924 174.700 0.525 0.000 0.998 92 T CA 0.099 62.414 62.100 0.357 0.000 1.162 92 T CB 0.112 69.083 68.868 0.172 0.000 0.947 92 T HN 0.259 nan 8.240 nan 0.000 0.536 93 H N 4.122 123.297 119.070 0.174 0.000 2.815 93 H HA 0.017 4.572 4.556 -0.001 0.000 0.350 93 H C -1.311 174.124 175.328 0.178 0.000 1.080 93 H CA -1.993 54.163 56.048 0.180 0.000 1.433 93 H CB 0.717 30.530 29.762 0.084 0.000 1.432 93 H HN 0.444 nan 8.280 nan 0.000 0.592 94 P HA -0.266 nan 4.420 nan 0.000 0.216 94 P C 1.613 178.957 177.300 0.073 0.000 1.157 94 P CA 1.391 64.647 63.100 0.261 0.000 0.880 94 P CB 0.197 32.069 31.700 0.287 0.000 0.791 95 M N -1.478 118.171 119.600 0.081 0.000 2.159 95 M HA -0.028 4.451 4.480 -0.001 0.000 0.263 95 M C 2.249 178.544 176.300 -0.009 0.000 1.063 95 M CA 2.029 57.349 55.300 0.034 0.000 1.110 95 M CB -2.095 30.527 32.600 0.037 0.000 1.374 95 M HN 0.004 nan 8.290 nan 0.000 0.411 96 G N -0.590 108.206 108.800 -0.008 0.000 2.408 96 G HA2 -0.003 3.956 3.960 -0.001 0.000 0.217 96 G HA3 -0.003 3.956 3.960 -0.001 0.000 0.217 96 G C 1.638 176.452 174.900 -0.143 0.000 1.150 96 G CA 0.992 46.059 45.100 -0.056 0.000 0.776 96 G HN 0.535 nan 8.290 nan 0.000 0.542 97 A N 0.545 123.211 122.820 -0.256 0.000 1.898 97 A HA 0.110 4.430 4.320 -0.001 0.000 0.216 97 A C 2.320 179.694 177.584 -0.350 0.000 1.181 97 A CA 1.557 53.267 52.037 -0.544 0.000 0.620 97 A CB -0.460 17.743 19.000 -1.328 0.000 0.819 97 A HN 0.423 nan 8.150 nan 0.000 0.442 98 L N 0.064 121.165 121.223 -0.204 0.000 2.042 98 L HA -0.156 4.183 4.340 -0.001 0.000 0.210 98 L C 2.434 179.290 176.870 -0.024 0.000 1.076 98 L CA 2.338 57.140 54.840 -0.063 0.000 0.749 98 L CB -0.642 41.424 42.059 0.012 0.000 0.893 98 L HN 0.455 nan 8.230 nan 0.000 0.432 99 R N -0.938 119.539 120.500 -0.038 0.000 2.094 99 R HA -0.190 4.149 4.340 -0.001 0.000 0.239 99 R C 2.016 178.306 176.300 -0.016 0.000 1.137 99 R CA 2.407 58.494 56.100 -0.021 0.000 0.943 99 R CB -0.750 29.525 30.300 -0.041 0.000 0.850 99 R HN 0.455 nan 8.270 nan 0.000 0.433 100 T N 1.786 116.307 114.554 -0.056 0.000 2.746 100 T HA -0.088 4.262 4.350 -0.001 0.000 0.267 100 T C 1.875 176.579 174.700 0.008 0.000 1.039 100 T CA 1.214 63.289 62.100 -0.041 0.000 1.142 100 T CB -0.084 68.727 68.868 -0.095 0.000 0.866 100 T HN 0.132 nan 8.240 nan 0.000 0.444 101 I N 1.158 121.719 120.570 -0.016 0.000 2.226 101 I HA -0.049 4.121 4.170 -0.001 0.000 0.245 101 I C 2.291 178.495 176.117 0.145 0.000 1.100 101 I CA 0.989 62.323 61.300 0.058 0.000 1.374 101 I CB -1.214 36.803 38.000 0.029 0.000 1.057 101 I HN 0.294 nan 8.210 nan 0.000 0.413 102 I N -0.041 120.609 120.570 0.133 0.000 2.315 102 I HA -0.260 3.910 4.170 -0.001 0.000 0.248 102 I C 2.724 178.956 176.117 0.191 0.000 1.117 102 I CA 1.177 62.603 61.300 0.210 0.000 1.404 102 I CB -0.343 37.784 38.000 0.211 0.000 1.071 102 I HN 0.170 nan 8.210 nan 0.000 0.419 103 S N 0.154 115.922 115.700 0.114 0.000 2.368 103 S HA -0.245 4.224 4.470 -0.001 0.000 0.224 103 S C 2.155 176.755 174.600 0.001 0.000 1.029 103 S CA 1.224 59.458 58.200 0.056 0.000 0.988 103 S CB -0.353 62.870 63.200 0.039 0.000 0.838 103 S HN 0.519 nan 8.310 nan 0.000 0.462 104 Y N 1.594 121.861 120.300 -0.055 0.000 2.242 104 Y HA 0.094 4.643 4.550 -0.001 0.000 0.291 104 Y C 1.910 177.744 175.900 -0.110 0.000 1.137 104 Y CA 1.257 59.314 58.100 -0.072 0.000 1.181 104 Y CB -0.300 38.136 38.460 -0.041 0.000 0.989 104 Y HN 0.225 nan 8.280 nan 0.000 0.527 105 L N -0.604 120.589 121.223 -0.050 0.000 2.079 105 L HA -0.201 4.138 4.340 -0.001 0.000 0.210 105 L C 2.573 179.109 176.870 -0.557 0.000 1.081 105 L CA 1.441 56.200 54.840 -0.135 0.000 0.752 105 L CB -1.044 41.100 42.059 0.141 0.000 0.896 105 L HN 0.454 nan 8.230 nan 0.000 0.433 106 G N -0.504 107.758 108.800 -0.898 0.000 2.402 106 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.216 106 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.216 106 G C 1.315 175.808 174.900 -0.679 0.000 1.162 106 G CA 0.508 44.711 45.100 -1.494 0.000 0.777 106 G HN 0.335 nan 8.290 nan 0.000 0.539 107 N N 0.994 119.403 118.700 -0.484 0.000 2.223 107 N HA -0.105 4.634 4.740 -0.001 0.000 0.185 107 N C 2.228 177.513 175.510 -0.374 0.000 1.016 107 N CA 1.393 54.220 53.050 -0.371 0.000 0.863 107 N CB -0.273 37.996 38.487 -0.364 0.000 0.983 107 N HN 0.662 nan 8.380 nan 0.000 0.429 108 I N -2.607 117.680 120.570 -0.471 0.000 3.728 108 I HA 0.170 4.339 4.170 -0.001 0.000 0.307 108 I C 0.113 176.109 176.117 -0.202 0.000 1.276 108 I CA -0.060 61.041 61.300 -0.332 0.000 1.285 108 I CB 0.020 37.802 38.000 -0.364 0.000 1.038 108 I HN -0.251 nan 8.210 nan 0.000 0.445 109 D N 2.407 122.671 120.400 -0.228 0.000 2.308 109 D HA 0.008 4.647 4.640 -0.001 0.000 0.251 109 D C 0.529 176.791 176.300 -0.064 0.000 1.127 109 D CA 0.096 54.032 54.000 -0.106 0.000 0.876 109 D CB 1.394 42.150 40.800 -0.075 0.000 1.176 109 D HN 0.048 nan 8.370 nan 0.000 0.446 110 D N 1.447 121.835 120.400 -0.019 0.000 2.221 110 D HA -0.113 4.526 4.640 -0.001 0.000 0.204 110 D C 0.929 177.234 176.300 0.008 0.000 0.982 110 D CA 1.082 55.076 54.000 -0.009 0.000 0.857 110 D CB 0.189 40.992 40.800 0.004 0.000 0.934 110 D HN 0.280 nan 8.370 nan 0.000 0.475 111 S N -0.779 114.945 115.700 0.039 0.000 2.583 111 S HA 0.243 4.712 4.470 -0.001 0.000 0.239 111 S C 1.783 176.454 174.600 0.119 0.000 0.966 111 S CA -0.027 58.213 58.200 0.066 0.000 0.973 111 S CB 0.803 64.044 63.200 0.069 0.000 0.794 111 S HN 0.263 nan 8.310 nan 0.000 0.463 112 G N 1.892 110.729 108.800 0.061 0.000 2.498 112 G HA2 -0.138 3.822 3.960 -0.001 0.000 0.219 112 G HA3 -0.138 3.822 3.960 -0.001 0.000 0.219 112 G C 0.797 175.741 174.900 0.073 0.000 1.119 112 G CA 0.655 45.778 45.100 0.038 0.000 0.766 112 G HN 0.442 nan 8.290 nan 0.000 0.552 113 D N -0.463 119.963 120.400 0.043 0.000 2.469 113 D HA 0.158 4.797 4.640 -0.001 0.000 0.213 113 D C 0.670 176.992 176.300 0.037 0.000 1.135 113 D CA -0.339 53.681 54.000 0.033 0.000 0.834 113 D CB 0.910 41.712 40.800 0.004 0.000 1.009 113 D HN 0.240 nan 8.370 nan 0.000 0.507 114 I N 3.059 123.658 120.570 0.047 0.000 2.618 114 I HA 0.032 4.201 4.170 -0.001 0.000 0.284 114 I C -2.112 174.025 176.117 0.034 0.000 1.146 114 I CA -1.376 59.945 61.300 0.034 0.000 1.425 114 I CB 0.449 38.468 38.000 0.032 0.000 1.383 114 I HN -0.352 nan 8.210 nan 0.000 0.562 115 P HA 0.001 nan 4.420 nan 0.000 0.264 115 P C -0.559 176.743 177.300 0.003 0.000 1.193 115 P CA -0.276 62.829 63.100 0.009 0.000 0.763 115 P CB 0.258 31.958 31.700 0.000 0.000 0.810 116 V N 1.444 121.359 119.914 0.002 0.000 2.763 116 V HA 0.423 4.542 4.120 -0.001 0.000 0.306 116 V C 0.366 176.434 176.094 -0.043 0.000 1.059 116 V CA 0.100 62.392 62.300 -0.014 0.000 1.138 116 V CB -0.151 31.662 31.823 -0.016 0.000 0.940 116 V HN 0.747 nan 8.190 nan 0.000 0.489 117 T N 0.774 115.286 114.554 -0.069 0.000 2.916 117 T HA 0.565 4.915 4.350 -0.001 0.000 0.305 117 T C -2.156 172.454 174.700 -0.150 0.000 1.119 117 T CA -1.661 60.384 62.100 -0.091 0.000 1.008 117 T CB 2.031 70.860 68.868 -0.064 0.000 1.129 117 T HN 0.356 nan 8.240 nan 0.000 0.480 118 P HA -0.212 nan 4.420 nan 0.000 0.216 118 P C 1.168 178.283 177.300 -0.309 0.000 1.167 118 P CA 1.665 64.585 63.100 -0.300 0.000 0.914 118 P CB 0.048 31.643 31.700 -0.176 0.000 0.793 119 E N -0.257 119.894 120.200 -0.081 0.000 2.058 119 E HA -0.221 4.128 4.350 -0.001 0.000 0.194 119 E C 2.086 178.680 176.600 -0.009 0.000 0.997 119 E CA 1.207 57.633 56.400 0.043 0.000 0.801 119 E CB -1.227 28.507 29.700 0.055 0.000 0.746 119 E HN 0.372 nan 8.360 nan 0.000 0.450 120 E N 1.069 121.230 120.200 -0.066 0.000 2.150 120 E HA -0.138 4.211 4.350 -0.001 0.000 0.193 120 E C 2.040 178.540 176.600 -0.167 0.000 0.985 120 E CA 0.861 57.215 56.400 -0.077 0.000 0.814 120 E CB 0.133 29.800 29.700 -0.055 0.000 0.752 120 E HN 0.193 nan 8.360 nan 0.000 0.466 121 V N 0.740 120.508 119.914 -0.243 0.000 2.343 121 V HA -0.251 3.869 4.120 -0.001 0.000 0.247 121 V C 2.094 177.917 176.094 -0.453 0.000 1.051 121 V CA 1.732 63.849 62.300 -0.305 0.000 1.036 121 V CB -0.717 30.898 31.823 -0.348 0.000 0.654 121 V HN 0.289 nan 8.190 nan 0.000 0.451 122 Y N 0.282 120.368 120.300 -0.356 0.000 2.242 122 Y HA -0.140 4.409 4.550 -0.001 0.000 0.291 122 Y C 2.614 178.372 175.900 -0.236 0.000 1.137 122 Y CA 1.507 59.308 58.100 -0.498 0.000 1.181 122 Y CB -0.682 37.604 38.460 -0.290 0.000 0.989 122 Y HN 0.135 nan 8.280 nan 0.000 0.527 123 R N 0.365 120.881 120.500 0.027 0.000 2.070 123 R HA -0.152 4.188 4.340 -0.001 0.000 0.233 123 R C 1.956 178.212 176.300 -0.074 0.000 1.137 123 R CA 1.882 58.010 56.100 0.047 0.000 0.945 123 R CB -0.337 29.982 30.300 0.032 0.000 0.845 123 R HN 0.195 nan 8.270 nan 0.000 0.430 124 I N 0.449 120.845 120.570 -0.290 0.000 2.286 124 I HA -0.133 4.036 4.170 -0.001 0.000 0.248 124 I C 2.449 178.215 176.117 -0.586 0.000 1.115 124 I CA 1.530 62.528 61.300 -0.505 0.000 1.392 124 I CB -1.675 35.761 38.000 -0.941 0.000 1.065 124 I HN 0.427 nan 8.210 nan 0.000 0.418 125 G N 1.562 109.994 108.800 -0.613 0.000 2.442 125 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.219 125 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.219 125 G C 1.826 176.864 174.900 0.230 0.000 1.141 125 G CA 0.508 45.470 45.100 -0.230 0.000 0.763 125 G HN 0.334 nan 8.290 nan 0.000 0.554 126 I N 0.686 121.433 120.570 0.294 0.000 2.226 126 I HA -0.200 3.969 4.170 -0.001 0.000 0.245 126 I C 3.037 179.299 176.117 0.243 0.000 1.100 126 I CA 1.448 62.999 61.300 0.417 0.000 1.374 126 I CB -0.210 38.034 38.000 0.406 0.000 1.057 126 I HN 0.320 nan 8.210 nan 0.000 0.413 127 S N 0.326 116.117 115.700 0.152 0.000 2.355 127 S HA -0.116 4.353 4.470 -0.001 0.000 0.222 127 S C 2.033 176.742 174.600 0.182 0.000 1.031 127 S CA 1.368 59.655 58.200 0.145 0.000 0.993 127 S CB -0.199 63.067 63.200 0.110 0.000 0.859 127 S HN 0.226 nan 8.310 nan 0.000 0.453 128 V N 1.421 121.434 119.914 0.164 0.000 2.453 128 V HA -0.087 4.032 4.120 -0.001 0.000 0.247 128 V C 2.684 178.954 176.094 0.294 0.000 1.048 128 V CA 2.120 64.564 62.300 0.240 0.000 1.049 128 V CB -1.335 30.646 31.823 0.264 0.000 0.672 128 V HN 0.535 nan 8.190 nan 0.000 0.457 129 T N 0.739 115.490 114.554 0.328 0.000 2.708 129 T HA -0.182 4.167 4.350 -0.001 0.000 0.266 129 T C 2.086 176.998 174.700 0.353 0.000 1.037 129 T CA 1.767 64.078 62.100 0.351 0.000 1.146 129 T CB -0.442 68.648 68.868 0.369 0.000 0.865 129 T HN 0.561 nan 8.240 nan 0.000 0.435 130 A N 1.493 124.495 122.820 0.302 0.000 1.972 130 A HA -0.106 4.213 4.320 -0.001 0.000 0.219 130 A C 2.230 180.005 177.584 0.319 0.000 1.169 130 A CA 1.453 53.696 52.037 0.344 0.000 0.635 130 A CB -0.355 18.775 19.000 0.218 0.000 0.810 130 A HN 0.459 nan 8.150 nan 0.000 0.446 131 K N -0.561 119.999 120.400 0.266 0.000 2.243 131 K HA 0.147 4.467 4.320 -0.001 0.000 0.201 131 K C 1.684 178.415 176.600 0.218 0.000 1.051 131 K CA 0.765 57.191 56.287 0.231 0.000 0.970 131 K CB -0.221 32.415 32.500 0.227 0.000 0.755 131 K HN 0.505 nan 8.250 nan 0.000 0.465 132 I N 1.678 122.386 120.570 0.229 0.000 2.151 132 I HA -0.245 3.924 4.170 -0.001 0.000 0.243 132 I C -0.933 175.260 176.117 0.126 0.000 1.080 132 I CA 1.474 62.883 61.300 0.181 0.000 1.339 132 I CB -1.272 36.834 38.000 0.178 0.000 1.039 132 I HN 0.065 nan 8.210 nan 0.000 0.409 133 P HA -0.120 nan 4.420 nan 0.000 0.217 133 P C 1.610 179.023 177.300 0.187 0.000 1.150 133 P CA 1.540 64.675 63.100 0.058 0.000 0.832 133 P CB -0.174 31.471 31.700 -0.092 0.000 0.787 134 T N -0.593 114.048 114.554 0.145 0.000 2.788 134 T HA -0.079 4.270 4.350 -0.001 0.000 0.268 134 T C 1.774 176.571 174.700 0.161 0.000 1.044 134 T CA 1.054 63.229 62.100 0.126 0.000 1.139 134 T CB -0.815 68.144 68.868 0.152 0.000 0.867 134 T HN 0.085 nan 8.240 nan 0.000 0.454 135 I N 0.612 121.301 120.570 0.198 0.000 2.233 135 I HA -0.118 4.052 4.170 -0.001 0.000 0.243 135 I C 2.467 178.742 176.117 0.263 0.000 1.093 135 I CA 0.785 62.220 61.300 0.226 0.000 1.380 135 I CB -0.392 37.721 38.000 0.190 0.000 1.067 135 I HN 0.072 nan 8.210 nan 0.000 0.413 136 V N 1.065 121.122 119.914 0.238 0.000 2.261 136 V HA -0.294 3.826 4.120 -0.001 0.000 0.246 136 V C 2.717 179.016 176.094 0.341 0.000 1.047 136 V CA 2.106 64.579 62.300 0.287 0.000 1.015 136 V CB -1.062 30.874 31.823 0.188 0.000 0.642 136 V HN 0.486 nan 8.190 nan 0.000 0.446 137 A N 0.211 123.221 122.820 0.316 0.000 1.877 137 A HA -0.213 4.106 4.320 -0.001 0.000 0.216 137 A C 2.023 179.657 177.584 0.083 0.000 1.186 137 A CA 1.965 54.078 52.037 0.128 0.000 0.620 137 A CB -0.645 18.305 19.000 -0.083 0.000 0.822 137 A HN 0.585 nan 8.150 nan 0.000 0.443 138 N N -1.272 117.468 118.700 0.067 0.000 2.494 138 N HA -0.099 4.640 4.740 -0.001 0.000 0.182 138 N C 1.423 177.050 175.510 0.195 0.000 1.076 138 N CA 0.693 53.767 53.050 0.040 0.000 0.908 138 N CB -0.231 38.208 38.487 -0.080 0.000 0.967 138 N HN 0.864 nan 8.380 nan 0.000 0.449 139 W N 0.666 122.026 121.300 0.099 0.000 2.453 139 W HA -0.186 4.473 4.660 -0.001 0.000 0.289 139 W C 1.814 178.375 176.519 0.070 0.000 1.215 139 W CA 0.417 57.816 57.345 0.090 0.000 1.297 139 W CB -0.350 29.170 29.460 0.099 0.000 1.113 139 W HN 0.004 nan 8.180 nan 0.000 0.551 140 Y N 2.208 122.379 120.300 -0.215 0.000 2.181 140 Y HA -0.193 4.356 4.550 -0.001 0.000 0.288 140 Y C 2.666 178.378 175.900 -0.313 0.000 1.146 140 Y CA 2.560 60.462 58.100 -0.331 0.000 1.164 140 Y CB -0.694 37.678 38.460 -0.147 0.000 0.982 140 Y HN -0.170 nan 8.280 nan 0.000 0.515 141 R N 0.072 120.430 120.500 -0.237 0.000 2.062 141 R HA -0.122 4.217 4.340 -0.001 0.000 0.231 141 R C 2.341 178.459 176.300 -0.303 0.000 1.136 141 R CA 2.045 57.987 56.100 -0.263 0.000 0.948 141 R CB -0.651 29.592 30.300 -0.095 0.000 0.845 141 R HN 0.374 nan 8.270 nan 0.000 0.430 142 I N 1.953 122.397 120.570 -0.210 0.000 2.208 142 I HA -0.316 3.853 4.170 -0.001 0.000 0.245 142 I C 2.525 178.427 176.117 -0.358 0.000 1.097 142 I CA 1.513 62.710 61.300 -0.171 0.000 1.363 142 I CB -0.349 37.664 38.000 0.020 0.000 1.051 142 I HN 0.245 nan 8.210 nan 0.000 0.413 143 K N 0.710 120.676 120.400 -0.724 0.000 2.442 143 K HA -0.116 4.203 4.320 -0.001 0.000 0.198 143 K C 0.723 177.013 176.600 -0.517 0.000 1.042 143 K CA 1.605 57.419 56.287 -0.788 0.000 0.958 143 K CB -0.373 31.315 32.500 -1.354 0.000 0.766 143 K HN 0.385 nan 8.250 nan 0.000 0.474 144 N N -0.006 118.383 118.700 -0.519 0.000 2.234 144 N HA 0.138 4.877 4.740 -0.001 0.000 0.227 144 N C -0.162 175.187 175.510 -0.268 0.000 1.151 144 N CA 0.278 53.076 53.050 -0.420 0.000 0.865 144 N CB 1.448 39.562 38.487 -0.622 0.000 1.066 144 N HN 0.394 nan 8.380 nan 0.000 0.515 145 G N 0.918 109.589 108.800 -0.216 0.000 2.179 145 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.257 145 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.257 145 G C -0.080 174.755 174.900 -0.109 0.000 1.010 145 G CA 0.199 45.220 45.100 -0.132 0.000 0.736 145 G HN 0.213 nan 8.290 nan 0.000 0.513 146 L N -0.589 120.554 121.223 -0.134 0.000 2.387 146 L HA 0.520 4.860 4.340 -0.001 0.000 0.266 146 L C 0.949 177.795 176.870 -0.041 0.000 1.059 146 L CA -0.937 53.850 54.840 -0.088 0.000 0.801 146 L CB 0.862 42.856 42.059 -0.109 0.000 1.223 146 L HN 0.149 nan 8.230 nan 0.000 0.456 147 E N 0.160 120.352 120.200 -0.014 0.000 2.373 147 E HA 0.031 4.380 4.350 -0.001 0.000 0.267 147 E C -1.116 175.519 176.600 0.059 0.000 1.032 147 E CA -0.187 56.233 56.400 0.032 0.000 0.889 147 E CB 0.802 30.520 29.700 0.030 0.000 0.984 147 E HN 0.281 nan 8.360 nan 0.000 0.425 148 Y N 2.904 123.192 120.300 -0.019 0.000 2.526 148 Y HA 0.130 4.679 4.550 -0.001 0.000 0.330 148 Y C -0.673 175.219 175.900 -0.014 0.000 1.156 148 Y CA -0.143 57.952 58.100 -0.008 0.000 1.419 148 Y CB 0.540 39.010 38.460 0.016 0.000 1.250 148 Y HN 0.144 nan 8.280 nan 0.000 0.540 149 V N 9.591 129.228 119.914 -0.462 0.000 2.326 149 V HA 0.300 4.419 4.120 -0.001 0.000 0.281 149 V C -2.163 173.693 176.094 -0.397 0.000 1.015 149 V CA -2.072 60.033 62.300 -0.325 0.000 0.823 149 V CB 0.972 32.552 31.823 -0.406 0.000 1.009 149 V HN 0.731 nan 8.190 nan 0.000 0.436 150 P HA 0.194 nan 4.420 nan 0.000 0.269 150 P C -2.483 174.899 177.300 0.138 0.000 1.215 150 P CA -1.072 62.114 63.100 0.143 0.000 0.780 150 P CB -0.141 31.723 31.700 0.272 0.000 0.898 151 P HA 0.094 nan 4.420 nan 0.000 0.270 151 P C -0.571 176.855 177.300 0.209 0.000 1.223 151 P CA 0.152 63.366 63.100 0.191 0.000 0.785 151 P CB 0.627 32.415 31.700 0.146 0.000 0.923 152 K N 1.570 122.075 120.400 0.175 0.000 2.404 152 K HA 0.085 4.404 4.320 -0.001 0.000 0.257 152 K C 1.105 177.716 176.600 0.019 0.000 1.026 152 K CA -0.252 56.044 56.287 0.015 0.000 0.951 152 K CB 0.502 32.835 32.500 -0.277 0.000 1.203 152 K HN 0.433 nan 8.250 nan 0.000 0.446 153 E N 2.473 122.696 120.200 0.038 0.000 2.208 153 E HA -0.264 4.085 4.350 -0.001 0.000 0.202 153 E C 1.271 177.886 176.600 0.024 0.000 1.014 153 E CA 1.689 58.114 56.400 0.042 0.000 0.819 153 E CB 0.374 30.099 29.700 0.041 0.000 0.735 153 E HN 0.407 nan 8.360 nan 0.000 0.469 154 K N 0.089 120.487 120.400 -0.003 0.000 2.228 154 K HA -0.031 4.288 4.320 -0.001 0.000 0.202 154 K C 0.973 177.571 176.600 -0.003 0.000 1.051 154 K CA 0.431 56.713 56.287 -0.008 0.000 0.960 154 K CB -0.264 32.219 32.500 -0.029 0.000 0.743 154 K HN 0.196 nan 8.250 nan 0.000 0.458 155 L N 2.907 124.123 121.223 -0.012 0.000 2.453 155 L HA 0.050 4.389 4.340 -0.001 0.000 0.261 155 L C 0.989 177.898 176.870 0.064 0.000 1.179 155 L CA -0.534 54.314 54.840 0.013 0.000 0.813 155 L CB 0.796 42.853 42.059 -0.002 0.000 1.110 155 L HN 0.157 nan 8.230 nan 0.000 0.466 156 S N -1.016 114.737 115.700 0.088 0.000 2.608 156 S HA -0.029 4.440 4.470 -0.001 0.000 0.261 156 S C 1.002 175.711 174.600 0.182 0.000 1.314 156 S CA -0.197 58.083 58.200 0.133 0.000 0.992 156 S CB 0.659 63.941 63.200 0.136 0.000 0.935 156 S HN 0.700 nan 8.310 nan 0.000 0.564 157 H N 1.403 120.553 119.070 0.133 0.000 2.319 157 H HA -0.073 4.483 4.556 -0.001 0.000 0.297 157 H C 2.181 177.603 175.328 0.157 0.000 1.097 157 H CA 2.612 58.757 56.048 0.162 0.000 1.285 157 H CB -0.788 29.123 29.762 0.249 0.000 1.368 157 H HN 0.771 nan 8.280 nan 0.000 0.495 158 A N 0.440 123.390 122.820 0.217 0.000 1.873 158 A HA -0.020 4.299 4.320 -0.001 0.000 0.215 158 A C 2.594 180.288 177.584 0.182 0.000 1.186 158 A CA 1.643 53.773 52.037 0.156 0.000 0.616 158 A CB -1.266 17.822 19.000 0.148 0.000 0.823 158 A HN 0.592 nan 8.150 nan 0.000 0.442 159 A N 0.196 123.116 122.820 0.166 0.000 1.898 159 A HA -0.215 4.104 4.320 -0.001 0.000 0.216 159 A C 2.058 179.743 177.584 0.168 0.000 1.181 159 A CA 1.690 53.825 52.037 0.164 0.000 0.620 159 A CB -0.788 18.288 19.000 0.126 0.000 0.819 159 A HN 0.680 nan 8.150 nan 0.000 0.442 160 N N -1.258 117.532 118.700 0.149 0.000 2.223 160 N HA -0.186 4.553 4.740 -0.001 0.000 0.185 160 N C 1.647 177.250 175.510 0.154 0.000 1.016 160 N CA 1.658 54.817 53.050 0.181 0.000 0.863 160 N CB -0.227 38.338 38.487 0.130 0.000 0.983 160 N HN 0.458 nan 8.380 nan 0.000 0.429 161 F N 1.402 121.328 119.950 -0.039 0.000 2.113 161 F HA -0.071 4.455 4.527 -0.001 0.000 0.297 161 F C 1.972 177.712 175.800 -0.100 0.000 1.103 161 F CA 0.669 58.606 58.000 -0.106 0.000 1.248 161 F CB -0.541 38.362 39.000 -0.161 0.000 0.999 161 F HN -0.046 nan 8.300 nan 0.000 0.475 162 L N -0.152 120.907 121.223 -0.274 0.000 2.131 162 L HA -0.198 4.141 4.340 -0.001 0.000 0.210 162 L C 2.263 179.008 176.870 -0.208 0.000 1.092 162 L CA 1.695 56.322 54.840 -0.354 0.000 0.759 162 L CB -1.870 40.235 42.059 0.076 0.000 0.903 162 L HN 0.431 nan 8.230 nan 0.000 0.435 163 Y N -0.307 119.918 120.300 -0.125 0.000 2.133 163 Y HA -0.240 4.309 4.550 -0.001 0.000 0.287 163 Y C 2.510 178.339 175.900 -0.117 0.000 1.134 163 Y CA 1.721 59.786 58.100 -0.059 0.000 1.133 163 Y CB -0.313 38.136 38.460 -0.018 0.000 0.987 163 Y HN 0.117 nan 8.280 nan 0.000 0.502 164 M N -0.698 118.562 119.600 -0.567 0.000 2.159 164 M HA -0.135 4.344 4.480 -0.001 0.000 0.263 164 M C 2.150 178.144 176.300 -0.510 0.000 1.063 164 M CA 1.716 56.641 55.300 -0.627 0.000 1.110 164 M CB -0.426 31.969 32.600 -0.343 0.000 1.374 164 M HN 0.456 nan 8.290 nan 0.000 0.411 165 L N -0.389 120.487 121.223 -0.579 0.000 2.027 165 L HA -0.161 4.178 4.340 -0.001 0.000 0.206 165 L C 1.938 178.593 176.870 -0.358 0.000 1.074 165 L CA 2.105 56.608 54.840 -0.563 0.000 0.745 165 L CB -0.569 40.891 42.059 -0.998 0.000 0.898 165 L HN 0.280 nan 8.230 nan 0.000 0.433 166 H N -1.282 117.641 119.070 -0.245 0.000 2.562 166 H HA 0.285 4.840 4.556 -0.001 0.000 0.267 166 H C 1.430 176.688 175.328 -0.118 0.000 0.959 166 H CA 0.345 56.320 56.048 -0.121 0.000 1.204 166 H CB 0.231 29.978 29.762 -0.024 0.000 1.430 166 H HN 0.505 nan 8.280 nan 0.000 0.545 167 G N 1.181 109.897 108.800 -0.140 0.000 2.148 167 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.254 167 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.254 167 G C -0.170 174.743 174.900 0.021 0.000 0.981 167 G CA 0.525 45.519 45.100 -0.176 0.000 0.670 167 G HN 0.592 nan 8.290 nan 0.000 0.528 168 E N -0.300 119.985 120.200 0.141 0.000 2.321 168 E HA 0.550 4.899 4.350 -0.001 0.000 0.278 168 E C -0.642 176.156 176.600 0.331 0.000 0.902 168 E CA -1.150 55.400 56.400 0.249 0.000 0.758 168 E CB 1.468 31.242 29.700 0.123 0.000 1.213 168 E HN 0.295 nan 8.360 nan 0.000 0.426 169 E N 2.926 123.296 120.200 0.283 0.000 2.413 169 E HA 0.089 4.438 4.350 -0.001 0.000 0.263 169 E C -1.849 174.839 176.600 0.146 0.000 1.015 169 E CA -1.216 55.297 56.400 0.188 0.000 0.916 169 E CB 0.155 29.876 29.700 0.036 0.000 0.947 169 E HN 0.358 nan 8.360 nan 0.000 0.440 170 P HA 0.242 nan 4.420 nan 0.000 0.278 170 P C -2.530 174.790 177.300 0.033 0.000 1.258 170 P CA -1.521 61.689 63.100 0.183 0.000 0.811 170 P CB 0.123 32.067 31.700 0.406 0.000 1.063 171 P HA 0.121 nan 4.420 nan 0.000 0.274 171 P C 0.964 178.251 177.300 -0.022 0.000 1.246 171 P CA -0.386 62.609 63.100 -0.176 0.000 0.795 171 P CB 0.880 32.325 31.700 -0.426 0.000 1.006 172 K N 1.487 121.881 120.400 -0.010 0.000 2.059 172 K HA -0.219 4.101 4.320 -0.001 0.000 0.212 172 K C 1.534 178.201 176.600 0.112 0.000 1.050 172 K CA 2.171 58.488 56.287 0.049 0.000 0.927 172 K CB -0.517 31.997 32.500 0.024 0.000 0.714 172 K HN 0.431 nan 8.250 nan 0.000 0.447 173 E N -0.990 119.274 120.200 0.106 0.000 2.209 173 E HA -0.184 4.166 4.350 -0.001 0.000 0.196 173 E C 1.854 178.692 176.600 0.396 0.000 0.993 173 E CA 1.226 57.752 56.400 0.211 0.000 0.819 173 E CB -0.372 29.436 29.700 0.181 0.000 0.745 173 E HN 0.376 nan 8.360 nan 0.000 0.477 174 W N 1.255 122.611 121.300 0.092 0.000 2.443 174 W HA 0.084 4.743 4.660 -0.001 0.000 0.296 174 W C 2.246 178.833 176.519 0.112 0.000 1.202 174 W CA 0.410 57.822 57.345 0.112 0.000 1.312 174 W CB -0.627 28.900 29.460 0.112 0.000 1.120 174 W HN 0.105 nan 8.180 nan 0.000 0.536 175 E N 1.240 121.636 120.200 0.327 0.000 2.118 175 E HA -0.242 4.108 4.350 -0.001 0.000 0.195 175 E C 1.910 178.612 176.600 0.170 0.000 0.992 175 E CA 1.559 58.091 56.400 0.219 0.000 0.804 175 E CB 0.031 29.830 29.700 0.165 0.000 0.741 175 E HN 0.106 nan 8.360 nan 0.000 0.458 176 K N 0.645 121.149 120.400 0.173 0.000 2.001 176 K HA -0.034 4.285 4.320 -0.001 0.000 0.208 176 K C 1.996 178.631 176.600 0.058 0.000 1.048 176 K CA 1.716 58.085 56.287 0.137 0.000 0.932 176 K CB -0.659 31.951 32.500 0.184 0.000 0.715 176 K HN 0.089 nan 8.250 nan 0.000 0.437 177 A N 0.436 123.315 122.820 0.098 0.000 1.902 177 A HA -0.165 4.154 4.320 -0.001 0.000 0.217 177 A C 2.215 179.735 177.584 -0.105 0.000 1.181 177 A CA 2.066 54.027 52.037 -0.128 0.000 0.623 177 A CB -0.647 18.407 19.000 0.089 0.000 0.818 177 A HN 0.489 nan 8.150 nan 0.000 0.443 178 M N 0.070 119.708 119.600 0.063 0.000 2.086 178 M HA -0.127 4.352 4.480 -0.001 0.000 0.261 178 M C 1.594 177.922 176.300 0.046 0.000 1.067 178 M CA 2.390 57.761 55.300 0.119 0.000 1.116 178 M CB -0.573 32.131 32.600 0.174 0.000 1.348 178 M HN 0.437 nan 8.290 nan 0.000 0.407 179 D N -0.942 119.483 120.400 0.041 0.000 2.117 179 D HA -0.142 4.498 4.640 -0.001 0.000 0.197 179 D C 1.867 178.156 176.300 -0.018 0.000 0.987 179 D CA 1.470 55.496 54.000 0.044 0.000 0.829 179 D CB -0.076 40.777 40.800 0.088 0.000 0.961 179 D HN 0.248 nan 8.370 nan 0.000 0.460 180 V N 0.601 120.440 119.914 -0.125 0.000 2.407 180 V HA -0.213 3.907 4.120 -0.001 0.000 0.248 180 V C 2.524 178.433 176.094 -0.309 0.000 1.055 180 V CA 1.721 63.866 62.300 -0.258 0.000 1.049 180 V CB -0.840 30.663 31.823 -0.533 0.000 0.662 180 V HN 0.331 nan 8.190 nan 0.000 0.455 181 A N -0.367 122.320 122.820 -0.222 0.000 1.902 181 A HA -0.170 4.149 4.320 -0.001 0.000 0.217 181 A C 2.096 179.671 177.584 -0.014 0.000 1.181 181 A CA 1.689 53.695 52.037 -0.052 0.000 0.623 181 A CB -0.522 18.680 19.000 0.338 0.000 0.818 181 A HN 0.403 nan 8.150 nan 0.000 0.443 182 L N -0.247 120.946 121.223 -0.051 0.000 2.093 182 L HA -0.079 4.260 4.340 -0.001 0.000 0.208 182 L C 2.381 179.293 176.870 0.070 0.000 1.085 182 L CA 1.329 56.055 54.840 -0.190 0.000 0.755 182 L CB -0.897 40.719 42.059 -0.738 0.000 0.904 182 L HN 0.404 nan 8.230 nan 0.000 0.435 183 I N -1.167 119.492 120.570 0.149 0.000 2.226 183 I HA -0.319 3.850 4.170 -0.001 0.000 0.245 183 I C 2.266 178.514 176.117 0.219 0.000 1.100 183 I CA 1.061 62.527 61.300 0.277 0.000 1.374 183 I CB -0.218 37.866 38.000 0.139 0.000 1.057 183 I HN 0.183 nan 8.210 nan 0.000 0.413 184 L N -0.845 120.346 121.223 -0.053 0.000 2.201 184 L HA -0.207 4.133 4.340 -0.001 0.000 0.212 184 L C 1.952 178.828 176.870 0.010 0.000 1.105 184 L CA 1.141 55.877 54.840 -0.172 0.000 0.775 184 L CB -0.448 41.210 42.059 -0.669 0.000 0.913 184 L HN 0.278 nan 8.230 nan 0.000 0.440 185 Y N -0.807 119.523 120.300 0.048 0.000 2.462 185 Y HA 0.226 4.775 4.550 -0.001 0.000 0.261 185 Y C 2.280 178.268 175.900 0.146 0.000 1.146 185 Y CA -0.306 57.771 58.100 -0.038 0.000 1.283 185 Y CB -0.507 37.818 38.460 -0.226 0.000 1.090 185 Y HN 0.028 nan 8.280 nan 0.000 0.526 186 A N 0.173 123.214 122.820 0.368 0.000 1.883 186 A HA -0.131 4.189 4.320 -0.001 0.000 0.217 186 A C 0.743 178.393 177.584 0.109 0.000 1.186 186 A CA 2.058 54.261 52.037 0.277 0.000 0.624 186 A CB -0.229 18.939 19.000 0.279 0.000 0.822 186 A HN 0.310 nan 8.150 nan 0.000 0.444 187 E N -3.212 117.044 120.200 0.094 0.000 2.352 187 E HA 0.513 4.863 4.350 -0.001 0.000 0.280 187 E C -1.320 175.534 176.600 0.423 0.000 0.930 187 E CA -0.629 55.821 56.400 0.084 0.000 0.765 187 E CB 1.006 30.510 29.700 -0.326 0.000 1.219 187 E HN 0.237 nan 8.360 nan 0.000 0.434 188 H N 2.920 122.160 119.070 0.284 0.000 3.229 188 H HA 0.301 4.856 4.556 -0.001 0.000 0.211 188 H C -0.253 175.208 175.328 0.221 0.000 1.364 188 H CA 0.488 56.726 56.048 0.316 0.000 1.270 188 H CB -0.379 29.609 29.762 0.376 0.000 2.309 188 H HN 0.747 nan 8.280 nan 0.000 0.520 189 E N -0.257 120.035 120.200 0.154 0.000 3.365 189 E HA -0.325 4.024 4.350 -0.001 0.000 0.286 189 E C -0.384 176.107 176.600 -0.182 0.000 1.466 189 E CA 1.328 57.753 56.400 0.042 0.000 1.995 189 E CB -0.713 28.944 29.700 -0.071 0.000 1.981 189 E HN 0.447 nan 8.360 nan 0.000 0.495 190 I N 3.017 123.480 120.570 -0.177 0.000 2.261 190 I HA 0.083 4.252 4.170 -0.001 0.000 0.285 190 I C 0.399 176.444 176.117 -0.120 0.000 1.113 190 I CA -0.124 61.056 61.300 -0.201 0.000 1.377 190 I CB -0.747 37.143 38.000 -0.183 0.000 1.530 190 I HN 0.341 nan 8.210 nan 0.000 0.607 191 N N 3.192 121.877 118.700 -0.025 0.000 2.294 191 N HA 0.248 4.988 4.740 -0.001 0.000 0.248 191 N C 1.379 176.843 175.510 -0.076 0.000 1.300 191 N CA 0.091 53.141 53.050 0.000 0.000 0.925 191 N CB 0.511 39.136 38.487 0.230 0.000 1.188 191 N HN 0.249 nan 8.380 nan 0.000 0.512 192 A N 0.133 122.808 122.820 -0.242 0.000 1.892 192 A HA -0.258 4.061 4.320 -0.001 0.000 0.218 192 A C 2.253 179.794 177.584 -0.071 0.000 1.188 192 A CA 2.423 54.317 52.037 -0.239 0.000 0.631 192 A CB -1.694 17.052 19.000 -0.422 0.000 0.822 192 A HN 0.824 nan 8.150 nan 0.000 0.447 193 S N -1.278 114.536 115.700 0.190 0.000 2.368 193 S HA -0.147 4.322 4.470 -0.001 0.000 0.225 193 S C 1.846 176.446 174.600 0.001 0.000 1.030 193 S CA 1.957 60.264 58.200 0.177 0.000 0.999 193 S CB -1.202 62.284 63.200 0.476 0.000 0.844 193 S HN 0.481 nan 8.310 nan 0.000 0.459 194 T N 2.658 117.321 114.554 0.182 0.000 2.821 194 T HA 0.082 4.431 4.350 -0.001 0.000 0.267 194 T C 1.659 176.283 174.700 -0.127 0.000 1.046 194 T CA 1.210 63.355 62.100 0.075 0.000 1.139 194 T CB -0.532 68.374 68.868 0.062 0.000 0.871 194 T HN 0.350 nan 8.240 nan 0.000 0.454 195 L N 1.672 122.813 121.223 -0.138 0.000 2.046 195 L HA 0.106 4.445 4.340 -0.001 0.000 0.208 195 L C 2.566 179.311 176.870 -0.208 0.000 1.077 195 L CA 1.935 56.664 54.840 -0.185 0.000 0.747 195 L CB -1.066 40.894 42.059 -0.164 0.000 0.896 195 L HN 0.189 nan 8.230 nan 0.000 0.432 196 A N -0.940 121.759 122.820 -0.203 0.000 1.908 196 A HA -0.151 4.168 4.320 -0.001 0.000 0.218 196 A C 2.283 179.703 177.584 -0.274 0.000 1.181 196 A CA 2.055 53.958 52.037 -0.223 0.000 0.627 196 A CB -1.171 17.695 19.000 -0.222 0.000 0.818 196 A HN 0.330 nan 8.150 nan 0.000 0.445 197 V N -0.237 119.468 119.914 -0.348 0.000 2.295 197 V HA -0.321 3.798 4.120 -0.001 0.000 0.246 197 V C 2.647 178.585 176.094 -0.260 0.000 1.049 197 V CA 2.370 64.445 62.300 -0.374 0.000 1.024 197 V CB -0.653 30.893 31.823 -0.462 0.000 0.648 197 V HN 0.594 nan 8.190 nan 0.000 0.447 198 M N -0.678 118.776 119.600 -0.244 0.000 2.175 198 M HA -0.149 4.330 4.480 -0.001 0.000 0.264 198 M C 2.208 178.314 176.300 -0.323 0.000 1.063 198 M CA 1.933 57.060 55.300 -0.288 0.000 1.119 198 M CB -0.650 31.715 32.600 -0.392 0.000 1.377 198 M HN 0.352 nan 8.290 nan 0.000 0.415 199 T N 0.237 114.628 114.554 -0.272 0.000 2.708 199 T HA -0.103 4.246 4.350 -0.001 0.000 0.266 199 T C 1.875 176.489 174.700 -0.144 0.000 1.037 199 T CA 1.351 63.328 62.100 -0.207 0.000 1.146 199 T CB -0.317 68.450 68.868 -0.170 0.000 0.865 199 T HN 0.138 nan 8.240 nan 0.000 0.435 200 V N 1.429 121.252 119.914 -0.152 0.000 2.343 200 V HA -0.088 4.031 4.120 -0.001 0.000 0.247 200 V C 2.876 178.915 176.094 -0.092 0.000 1.051 200 V CA 1.967 64.194 62.300 -0.121 0.000 1.036 200 V CB -1.308 30.425 31.823 -0.150 0.000 0.654 200 V HN 0.602 nan 8.190 nan 0.000 0.451 201 G N 0.074 108.813 108.800 -0.103 0.000 2.432 201 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.219 201 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.219 201 G C 1.777 176.692 174.900 0.024 0.000 1.135 201 G CA 1.216 46.288 45.100 -0.047 0.000 0.767 201 G HN 0.657 nan 8.290 nan 0.000 0.550 202 S N 0.584 116.303 115.700 0.031 0.000 2.507 202 S HA -0.094 4.375 4.470 -0.001 0.000 0.235 202 S C 2.021 176.659 174.600 0.064 0.000 0.988 202 S CA 1.781 60.058 58.200 0.128 0.000 0.944 202 S CB -0.560 62.714 63.200 0.122 0.000 0.762 202 S HN 0.485 nan 8.310 nan 0.000 0.526 203 T N -1.619 112.944 114.554 0.016 0.000 3.086 203 T HA 0.371 4.720 4.350 -0.001 0.000 0.250 203 T C 0.586 175.289 174.700 0.004 0.000 1.074 203 T CA -0.224 61.879 62.100 0.005 0.000 0.988 203 T CB -0.340 68.521 68.868 -0.013 0.000 0.988 203 T HN 0.261 nan 8.240 nan 0.000 0.530 204 L N 1.093 122.321 121.223 0.008 0.000 3.898 204 L HA -0.144 4.195 4.340 -0.001 0.000 0.407 204 L C 0.830 177.698 176.870 -0.003 0.000 1.207 204 L CA 0.235 55.076 54.840 0.002 0.000 0.931 204 L CB -2.932 39.127 42.059 0.001 0.000 2.014 204 L HN 0.577 nan 8.230 nan 0.000 0.858 205 S N -0.189 115.505 115.700 -0.010 0.000 2.625 205 S HA 0.304 4.773 4.470 -0.001 0.000 0.258 205 S C 0.429 175.032 174.600 0.006 0.000 1.256 205 S CA 0.041 58.236 58.200 -0.008 0.000 0.983 205 S CB 0.533 63.718 63.200 -0.024 0.000 1.032 205 S HN 0.563 nan 8.310 nan 0.000 0.572 206 D N -0.316 120.101 120.400 0.028 0.000 2.348 206 D HA 0.038 4.677 4.640 -0.001 0.000 0.249 206 D C 0.888 177.234 176.300 0.077 0.000 1.110 206 D CA -0.459 53.590 54.000 0.081 0.000 0.967 206 D CB 0.342 41.222 40.800 0.134 0.000 1.139 206 D HN 0.659 nan 8.370 nan 0.000 0.466 207 Y N 0.929 121.208 120.300 -0.035 0.000 2.114 207 Y HA -0.327 4.222 4.550 -0.001 0.000 0.282 207 Y C 1.845 177.637 175.900 -0.179 0.000 1.165 207 Y CA 1.668 59.672 58.100 -0.160 0.000 1.148 207 Y CB -0.414 37.873 38.460 -0.288 0.000 0.972 207 Y HN 0.447 nan 8.280 nan 0.000 0.504 208 Y N -0.700 119.673 120.300 0.122 0.000 2.181 208 Y HA -0.240 4.309 4.550 -0.001 0.000 0.288 208 Y C 2.819 178.667 175.900 -0.087 0.000 1.146 208 Y CA 1.673 59.795 58.100 0.038 0.000 1.164 208 Y CB -0.883 37.627 38.460 0.083 0.000 0.982 208 Y HN 0.037 nan 8.280 nan 0.000 0.515 209 S N -0.129 115.616 115.700 0.074 0.000 2.370 209 S HA -0.254 4.215 4.470 -0.001 0.000 0.226 209 S C 2.320 176.840 174.600 -0.132 0.000 1.033 209 S CA 1.076 59.262 58.200 -0.024 0.000 1.011 209 S CB -0.665 62.524 63.200 -0.019 0.000 0.852 209 S HN 0.533 nan 8.310 nan 0.000 0.457 210 A N 1.303 124.003 122.820 -0.199 0.000 1.855 210 A HA -0.032 4.287 4.320 -0.001 0.000 0.215 210 A C 1.993 179.324 177.584 -0.422 0.000 1.191 210 A CA 1.233 53.091 52.037 -0.299 0.000 0.613 210 A CB -0.648 18.160 19.000 -0.319 0.000 0.829 210 A HN 0.388 nan 8.150 nan 0.000 0.442 211 I N -0.269 120.006 120.570 -0.492 0.000 2.361 211 I HA -0.165 4.005 4.170 -0.001 0.000 0.251 211 I C 2.083 177.947 176.117 -0.423 0.000 1.133 211 I CA 0.681 61.676 61.300 -0.508 0.000 1.413 211 I CB -0.592 37.173 38.000 -0.393 0.000 1.073 211 I HN 0.151 nan 8.210 nan 0.000 0.424 212 L N 0.216 121.290 121.223 -0.248 0.000 2.131 212 L HA -0.119 4.220 4.340 -0.001 0.000 0.210 212 L C 2.556 179.280 176.870 -0.243 0.000 1.092 212 L CA 1.935 56.671 54.840 -0.174 0.000 0.759 212 L CB -1.696 40.315 42.059 -0.081 0.000 0.903 212 L HN 0.266 nan 8.230 nan 0.000 0.435 213 A N -0.762 121.881 122.820 -0.296 0.000 1.930 213 A HA -0.027 4.293 4.320 -0.001 0.000 0.217 213 A C 2.422 179.764 177.584 -0.404 0.000 1.175 213 A CA 1.403 53.267 52.037 -0.288 0.000 0.627 213 A CB -1.047 17.792 19.000 -0.268 0.000 0.815 213 A HN 0.420 nan 8.150 nan 0.000 0.443 214 G N 0.279 108.654 108.800 -0.708 0.000 2.421 214 G HA2 -0.157 3.803 3.960 -0.001 0.000 0.216 214 G HA3 -0.157 3.803 3.960 -0.001 0.000 0.216 214 G C 1.433 175.911 174.900 -0.704 0.000 1.171 214 G CA 1.098 45.511 45.100 -1.144 0.000 0.775 214 G HN 0.350 nan 8.290 nan 0.000 0.543 215 I N 1.916 122.167 120.570 -0.532 0.000 2.163 215 I HA -0.145 4.025 4.170 -0.001 0.000 0.243 215 I C 3.069 179.135 176.117 -0.085 0.000 1.085 215 I CA 1.603 62.841 61.300 -0.103 0.000 1.347 215 I CB -1.580 36.395 38.000 -0.042 0.000 1.044 215 I HN 0.250 nan 8.210 nan 0.000 0.408 216 G N 0.528 109.250 108.800 -0.130 0.000 2.440 216 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.218 216 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.218 216 G C 1.864 176.726 174.900 -0.063 0.000 1.154 216 G CA 1.070 46.117 45.100 -0.088 0.000 0.767 216 G HN 0.511 nan 8.290 nan 0.000 0.552 217 A N 0.246 123.021 122.820 -0.075 0.000 1.897 217 A HA 0.157 4.476 4.320 -0.001 0.000 0.215 217 A C 2.328 179.976 177.584 0.107 0.000 1.181 217 A CA 1.469 53.512 52.037 0.009 0.000 0.620 217 A CB -0.462 18.538 19.000 -0.001 0.000 0.821 217 A HN 0.378 nan 8.150 nan 0.000 0.443 218 L N 0.138 121.376 121.223 0.025 0.000 2.127 218 L HA -0.149 4.190 4.340 -0.001 0.000 0.211 218 L C 2.258 179.022 176.870 -0.178 0.000 1.089 218 L CA 2.391 57.100 54.840 -0.219 0.000 0.757 218 L CB -0.484 41.465 42.059 -0.183 0.000 0.899 218 L HN 0.477 nan 8.230 nan 0.000 0.434 219 K N -0.304 120.058 120.400 -0.064 0.000 2.152 219 K HA -0.069 4.250 4.320 -0.001 0.000 0.206 219 K C 0.957 177.553 176.600 -0.007 0.000 1.048 219 K CA 0.708 56.975 56.287 -0.032 0.000 0.933 219 K CB -0.557 31.933 32.500 -0.016 0.000 0.721 219 K HN 0.454 nan 8.250 nan 0.000 0.447 220 G N 1.805 110.615 108.800 0.016 0.000 2.321 220 G HA2 -0.032 3.927 3.960 -0.001 0.000 0.237 220 G HA3 -0.032 3.927 3.960 -0.001 0.000 0.237 220 G C -1.667 173.262 174.900 0.048 0.000 1.282 220 G CA -0.980 44.142 45.100 0.036 0.000 0.886 220 G HN 0.193 nan 8.290 nan 0.000 0.528 221 P HA -0.130 nan 4.420 nan 0.000 0.221 221 P C 1.486 178.819 177.300 0.055 0.000 1.145 221 P CA 1.078 64.201 63.100 0.038 0.000 0.795 221 P CB 0.055 31.768 31.700 0.023 0.000 0.775 222 I N -6.021 114.586 120.570 0.062 0.000 3.875 222 I HA 0.273 4.442 4.170 -0.001 0.000 0.329 222 I C 1.444 177.638 176.117 0.128 0.000 1.295 222 I CA -0.314 61.027 61.300 0.069 0.000 1.129 222 I CB -0.557 37.460 38.000 0.028 0.000 1.008 222 I HN -0.076 nan 8.210 nan 0.000 0.413 223 H N 0.602 119.678 119.070 0.012 0.000 4.032 223 H HA 0.409 4.964 4.556 -0.001 0.000 0.335 223 H C 1.806 177.157 175.328 0.038 0.000 1.466 223 H CA -0.045 56.010 56.048 0.011 0.000 1.261 223 H CB 0.969 30.709 29.762 -0.038 0.000 0.849 223 H HN -0.011 nan 8.280 nan 0.000 0.719 224 G N -0.735 107.870 108.800 -0.325 0.000 2.485 224 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.221 224 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.221 224 G C 1.478 176.377 174.900 -0.002 0.000 1.115 224 G CA 0.730 45.650 45.100 -0.299 0.000 0.751 224 G HN 0.624 nan 8.290 nan 0.000 0.567 225 G N 0.758 109.552 108.800 -0.010 0.000 2.498 225 G HA2 0.090 4.049 3.960 -0.001 0.000 0.219 225 G HA3 0.090 4.049 3.960 -0.001 0.000 0.219 225 G C 1.830 176.765 174.900 0.057 0.000 1.119 225 G CA 1.198 46.317 45.100 0.031 0.000 0.766 225 G HN 0.628 nan 8.290 nan 0.000 0.552 226 A N 0.065 122.935 122.820 0.083 0.000 2.121 226 A HA 0.115 4.435 4.320 -0.001 0.000 0.218 226 A C 2.464 180.081 177.584 0.055 0.000 1.154 226 A CA 1.378 53.456 52.037 0.068 0.000 0.679 226 A CB -0.405 18.657 19.000 0.103 0.000 0.795 226 A HN 0.413 nan 8.150 nan 0.000 0.458 227 V N -0.027 119.960 119.914 0.123 0.000 2.407 227 V HA -0.251 3.868 4.120 -0.001 0.000 0.248 227 V C 2.141 178.309 176.094 0.124 0.000 1.055 227 V CA 2.712 65.097 62.300 0.141 0.000 1.049 227 V CB -0.408 31.568 31.823 0.255 0.000 0.662 227 V HN 0.732 nan 8.190 nan 0.000 0.455 228 E N -0.952 119.304 120.200 0.093 0.000 2.122 228 E HA -0.110 4.239 4.350 -0.001 0.000 0.190 228 E C 2.210 178.763 176.600 -0.078 0.000 0.977 228 E CA 0.890 57.301 56.400 0.019 0.000 0.820 228 E CB -0.049 29.636 29.700 -0.024 0.000 0.770 228 E HN 0.561 nan 8.360 nan 0.000 0.462 229 E N 0.866 121.023 120.200 -0.072 0.000 2.106 229 E HA -0.141 4.209 4.350 -0.001 0.000 0.192 229 E C 2.011 178.462 176.600 -0.248 0.000 0.984 229 E CA 0.889 57.219 56.400 -0.115 0.000 0.806 229 E CB -0.217 29.450 29.700 -0.056 0.000 0.750 229 E HN 0.215 nan 8.360 nan 0.000 0.458 230 A N 1.670 124.306 122.820 -0.307 0.000 1.858 230 A HA -0.157 4.162 4.320 -0.001 0.000 0.216 230 A C 2.323 179.241 177.584 -1.110 0.000 1.190 230 A CA 1.406 53.052 52.037 -0.652 0.000 0.617 230 A CB -0.777 17.908 19.000 -0.526 0.000 0.827 230 A HN 0.279 nan 8.150 nan 0.000 0.443 231 I N -0.950 119.229 120.570 -0.651 0.000 2.286 231 I HA -0.243 3.927 4.170 -0.001 0.000 0.248 231 I C 2.207 178.068 176.117 -0.426 0.000 1.115 231 I CA 1.789 62.794 61.300 -0.492 0.000 1.392 231 I CB -0.104 37.810 38.000 -0.145 0.000 1.065 231 I HN 0.243 nan 8.210 nan 0.000 0.418 232 K N 0.197 120.391 120.400 -0.343 0.000 2.209 232 K HA -0.245 4.074 4.320 -0.001 0.000 0.204 232 K C 2.079 178.517 176.600 -0.270 0.000 1.048 232 K CA 1.445 57.585 56.287 -0.246 0.000 0.940 232 K CB -0.160 32.238 32.500 -0.171 0.000 0.729 232 K HN 0.488 nan 8.250 nan 0.000 0.451 233 Q N -0.036 119.511 119.800 -0.422 0.000 2.079 233 Q HA -0.164 4.175 4.340 -0.001 0.000 0.200 233 Q C 1.479 177.197 176.000 -0.469 0.000 0.974 233 Q CA 1.452 56.995 55.803 -0.434 0.000 0.840 233 Q CB 0.008 28.437 28.738 -0.516 0.000 0.898 233 Q HN 0.189 nan 8.270 nan 0.000 0.430 234 F N 0.591 120.319 119.950 -0.370 0.000 2.134 234 F HA -0.117 4.409 4.527 -0.001 0.000 0.299 234 F C 2.279 177.915 175.800 -0.273 0.000 1.097 234 F CA 0.982 58.761 58.000 -0.369 0.000 1.264 234 F CB -0.741 38.059 39.000 -0.333 0.000 1.001 234 F HN 0.108 nan 8.300 nan 0.000 0.479 235 M N -0.255 119.312 119.600 -0.055 0.000 2.159 235 M HA -0.204 4.275 4.480 -0.001 0.000 0.263 235 M C 2.245 178.503 176.300 -0.071 0.000 1.063 235 M CA 1.699 56.964 55.300 -0.058 0.000 1.110 235 M CB -0.595 31.954 32.600 -0.085 0.000 1.374 235 M HN 0.228 nan 8.290 nan 0.000 0.411 236 E N 1.272 121.405 120.200 -0.111 0.000 2.106 236 E HA -0.180 4.169 4.350 -0.001 0.000 0.192 236 E C 1.847 178.388 176.600 -0.099 0.000 0.984 236 E CA 1.115 57.472 56.400 -0.071 0.000 0.806 236 E CB -0.058 29.621 29.700 -0.035 0.000 0.750 236 E HN 0.506 nan 8.360 nan 0.000 0.458 237 I N -0.018 120.396 120.570 -0.259 0.000 2.226 237 I HA -0.193 3.976 4.170 -0.001 0.000 0.245 237 I C 2.099 178.166 176.117 -0.083 0.000 1.100 237 I CA 1.377 62.506 61.300 -0.284 0.000 1.374 237 I CB -0.263 37.466 38.000 -0.451 0.000 1.057 237 I HN 0.524 nan 8.210 nan 0.000 0.413 238 G N 0.159 108.923 108.800 -0.060 0.000 3.206 238 G HA2 -0.301 3.659 3.960 -0.001 0.000 0.217 238 G HA3 -0.301 3.659 3.960 -0.001 0.000 0.217 238 G C 0.467 175.367 174.900 0.000 0.000 1.350 238 G CA 0.241 45.334 45.100 -0.011 0.000 0.836 238 G HN 0.664 nan 8.290 nan 0.000 0.548 239 S N 0.172 115.874 115.700 0.003 0.000 2.564 239 S HA 0.740 5.209 4.470 -0.001 0.000 0.274 239 S C -2.053 172.553 174.600 0.009 0.000 1.124 239 S CA -0.422 57.785 58.200 0.013 0.000 0.869 239 S CB 2.732 65.948 63.200 0.028 0.000 1.105 239 S HN 0.091 nan 8.310 nan 0.000 0.472 240 P HA -0.077 nan 4.420 nan 0.000 0.219 240 P C 1.061 178.383 177.300 0.036 0.000 1.146 240 P CA 1.111 64.218 63.100 0.012 0.000 0.808 240 P CB 0.079 31.791 31.700 0.020 0.000 0.779 241 E N -0.209 120.017 120.200 0.045 0.000 2.268 241 E HA -0.113 4.237 4.350 -0.001 0.000 0.195 241 E C 1.388 178.038 176.600 0.083 0.000 0.995 241 E CA 1.000 57.437 56.400 0.061 0.000 0.836 241 E CB -0.299 29.434 29.700 0.054 0.000 0.763 241 E HN 0.412 nan 8.360 nan 0.000 0.491 242 K N 0.324 120.774 120.400 0.084 0.000 2.374 242 K HA 0.104 4.423 4.320 -0.001 0.000 0.196 242 K C 1.876 178.582 176.600 0.176 0.000 1.023 242 K CA -0.109 56.253 56.287 0.124 0.000 1.103 242 K CB 0.587 33.153 32.500 0.110 0.000 0.848 242 K HN -0.117 nan 8.250 nan 0.000 0.528 243 V N 1.792 121.786 119.914 0.132 0.000 2.233 243 V HA -0.306 3.813 4.120 -0.001 0.000 0.247 243 V C 2.290 178.564 176.094 0.299 0.000 1.050 243 V CA 1.973 64.371 62.300 0.163 0.000 1.010 243 V CB -0.307 31.558 31.823 0.070 0.000 0.637 243 V HN 0.423 nan 8.190 nan 0.000 0.444 244 E N -0.203 120.146 120.200 0.248 0.000 2.070 244 E HA -0.338 4.011 4.350 -0.001 0.000 0.197 244 E C 2.290 179.169 176.600 0.464 0.000 1.004 244 E CA 2.053 58.656 56.400 0.337 0.000 0.805 244 E CB -0.149 29.741 29.700 0.317 0.000 0.744 244 E HN 0.733 nan 8.360 nan 0.000 0.451 245 E N -0.516 119.901 120.200 0.361 0.000 2.110 245 E HA -0.216 4.133 4.350 -0.001 0.000 0.193 245 E C 1.835 178.630 176.600 0.324 0.000 0.988 245 E CA 1.317 57.909 56.400 0.319 0.000 0.804 245 E CB -0.369 29.462 29.700 0.219 0.000 0.745 245 E HN 0.448 nan 8.360 nan 0.000 0.458 246 W N 0.131 121.524 121.300 0.155 0.000 2.381 246 W HA -0.192 4.468 4.660 -0.001 0.000 0.301 246 W C 1.835 178.416 176.519 0.103 0.000 1.205 246 W CA 1.561 58.973 57.345 0.112 0.000 1.285 246 W CB -0.417 29.105 29.460 0.103 0.000 1.133 246 W HN 0.175 nan 8.180 nan 0.000 0.521 247 F N 0.172 120.299 119.950 0.295 0.000 2.069 247 F HA -0.209 4.318 4.527 -0.001 0.000 0.298 247 F C 1.980 177.584 175.800 -0.326 0.000 1.113 247 F CA 2.152 60.141 58.000 -0.017 0.000 1.214 247 F CB -1.106 37.822 39.000 -0.121 0.000 0.978 247 F HN -0.168 nan 8.300 nan 0.000 0.474 248 F N 1.143 121.079 119.950 -0.024 0.000 2.293 248 F HA -0.123 4.403 4.527 -0.001 0.000 0.300 248 F C 2.493 178.137 175.800 -0.260 0.000 1.086 248 F CA 1.534 59.412 58.000 -0.204 0.000 1.375 248 F CB -0.834 38.133 39.000 -0.056 0.000 1.045 248 F HN 0.017 nan 8.300 nan 0.000 0.516 249 K N 1.215 121.550 120.400 -0.107 0.000 2.062 249 K HA -0.090 4.229 4.320 -0.001 0.000 0.205 249 K C 2.147 178.535 176.600 -0.355 0.000 1.051 249 K CA 1.412 57.584 56.287 -0.192 0.000 0.941 249 K CB -0.586 31.798 32.500 -0.193 0.000 0.719 249 K HN 0.188 nan 8.250 nan 0.000 0.440 250 A N 2.239 124.704 122.820 -0.591 0.000 1.902 250 A HA -0.068 4.251 4.320 -0.001 0.000 0.217 250 A C 2.393 179.693 177.584 -0.473 0.000 1.181 250 A CA 1.237 52.876 52.037 -0.663 0.000 0.623 250 A CB -0.563 17.832 19.000 -1.009 0.000 0.818 250 A HN 0.323 nan 8.150 nan 0.000 0.443 251 L N -0.938 119.970 121.223 -0.525 0.000 2.017 251 L HA -0.213 4.126 4.340 -0.001 0.000 0.208 251 L C 2.960 179.685 176.870 -0.242 0.000 1.073 251 L CA 1.676 56.268 54.840 -0.414 0.000 0.745 251 L CB -0.605 41.152 42.059 -0.503 0.000 0.894 251 L HN 0.529 nan 8.230 nan 0.000 0.432 252 Q N 0.514 120.195 119.800 -0.198 0.000 2.084 252 Q HA -0.252 4.087 4.340 -0.001 0.000 0.202 252 Q C 1.982 177.904 176.000 -0.131 0.000 0.978 252 Q CA 1.748 57.475 55.803 -0.127 0.000 0.844 252 Q CB -0.040 28.641 28.738 -0.095 0.000 0.898 252 Q HN 0.591 nan 8.270 nan 0.000 0.426 253 Q N -0.185 119.514 119.800 -0.168 0.000 2.472 253 Q HA -0.000 4.339 4.340 -0.001 0.000 0.208 253 Q C 0.045 175.963 176.000 -0.138 0.000 0.958 253 Q CA 0.112 55.826 55.803 -0.149 0.000 0.932 253 Q CB 0.323 28.954 28.738 -0.178 0.000 1.007 253 Q HN 0.162 nan 8.270 nan 0.000 0.508 254 K N 0.587 120.895 120.400 -0.153 0.000 3.192 254 K HA -0.187 4.132 4.320 -0.001 0.000 0.278 254 K C -0.383 176.141 176.600 -0.127 0.000 1.164 254 K CA 0.351 56.562 56.287 -0.127 0.000 0.816 254 K CB -0.962 31.485 32.500 -0.088 0.000 1.256 254 K HN 0.275 nan 8.250 nan 0.000 0.497 255 R N 1.899 122.294 120.500 -0.173 0.000 2.441 255 R HA 0.113 4.452 4.340 -0.001 0.000 0.284 255 R C 0.008 176.236 176.300 -0.121 0.000 1.070 255 R CA -0.347 55.662 56.100 -0.152 0.000 1.047 255 R CB 0.668 30.838 30.300 -0.218 0.000 1.016 255 R HN -0.116 nan 8.270 nan 0.000 0.477 256 K N 4.263 124.631 120.400 -0.054 0.000 2.322 256 K HA 0.136 4.455 4.320 -0.001 0.000 0.283 256 K C 0.011 176.639 176.600 0.047 0.000 1.042 256 K CA -0.257 56.024 56.287 -0.010 0.000 0.958 256 K CB 0.698 33.203 32.500 0.008 0.000 0.984 256 K HN 0.481 nan 8.250 nan 0.000 0.473 257 I N 4.449 125.071 120.570 0.087 0.000 2.363 257 I HA 0.031 4.201 4.170 -0.001 0.000 0.292 257 I C 0.713 176.929 176.117 0.166 0.000 1.075 257 I CA 0.045 61.472 61.300 0.212 0.000 1.333 257 I CB 0.453 38.615 38.000 0.270 0.000 1.415 257 I HN 0.253 nan 8.210 nan 0.000 0.502 258 M N 5.207 124.888 119.600 0.135 0.000 2.238 258 M HA 0.163 4.643 4.480 -0.001 0.000 0.350 258 M C 1.289 177.654 176.300 0.108 0.000 1.321 258 M CA 0.489 55.827 55.300 0.064 0.000 1.097 258 M CB -0.013 32.569 32.600 -0.030 0.000 1.713 258 M HN 0.927 nan 8.290 nan 0.000 0.455 259 G N 2.159 111.041 108.800 0.137 0.000 2.175 259 G HA2 -0.104 3.855 3.960 -0.001 0.000 0.244 259 G HA3 -0.104 3.855 3.960 -0.001 0.000 0.244 259 G C 0.031 175.038 174.900 0.178 0.000 0.982 259 G CA 0.097 45.341 45.100 0.239 0.000 0.641 259 G HN 1.081 nan 8.290 nan 0.000 0.527 260 A N -0.447 122.443 122.820 0.116 0.000 2.380 260 A HA 1.106 5.425 4.320 -0.001 0.000 0.315 260 A C 0.908 178.537 177.584 0.075 0.000 1.101 260 A CA 0.649 52.702 52.037 0.027 0.000 0.771 260 A CB 1.552 20.568 19.000 0.026 0.000 1.287 260 A HN 2.366 nan 8.150 nan 0.000 0.436 261 G N 0.297 109.143 108.800 0.077 0.000 2.719 261 G HA2 0.335 4.294 3.960 -0.001 0.000 0.686 261 G HA3 0.335 4.294 3.960 -0.001 0.000 0.686 261 G C -0.885 174.144 174.900 0.214 0.000 1.201 261 G CA -0.086 45.085 45.100 0.118 0.000 0.768 261 G HN 1.845 nan 8.290 nan 0.000 0.629 262 H N 1.009 120.138 119.070 0.099 0.000 3.121 262 H HA 0.388 4.944 4.556 -0.001 0.000 0.337 262 H C 1.176 176.552 175.328 0.079 0.000 1.198 262 H CA -0.197 55.928 56.048 0.130 0.000 1.274 262 H CB 1.703 31.607 29.762 0.237 0.000 1.954 262 H HN 0.666 nan 8.280 nan 0.000 0.531 263 R N 2.522 122.889 120.500 -0.222 0.000 2.096 263 R HA -0.037 4.302 4.340 -0.001 0.000 0.235 263 R C 0.719 177.047 176.300 0.046 0.000 1.127 263 R CA 2.329 58.374 56.100 -0.092 0.000 0.968 263 R CB -0.447 29.742 30.300 -0.185 0.000 0.861 263 R HN 0.340 nan 8.270 nan 0.000 0.440 264 V N -0.951 119.104 119.914 0.235 0.000 2.490 264 V HA 0.092 4.212 4.120 -0.001 0.000 0.238 264 V C 0.313 176.456 176.094 0.082 0.000 1.056 264 V CA 0.372 62.728 62.300 0.094 0.000 1.075 264 V CB -0.529 31.226 31.823 -0.114 0.000 0.746 264 V HN 0.054 nan 8.190 nan 0.000 0.479 265 Y N 1.958 122.405 120.300 0.245 0.000 2.544 265 Y HA 0.238 4.787 4.550 -0.001 0.000 0.330 265 Y C 1.192 177.154 175.900 0.103 0.000 1.136 265 Y CA -0.233 57.900 58.100 0.055 0.000 1.417 265 Y CB 0.332 38.715 38.460 -0.129 0.000 1.229 265 Y HN 0.030 nan 8.280 nan 0.000 0.532 266 K N 1.639 122.187 120.400 0.246 0.000 2.478 266 K HA 0.209 4.529 4.320 -0.001 0.000 0.205 266 K C 0.121 176.805 176.600 0.141 0.000 1.033 266 K CA 0.045 56.431 56.287 0.166 0.000 1.091 266 K CB 0.949 33.526 32.500 0.128 0.000 0.844 266 K HN 0.693 nan 8.250 nan 0.000 0.507 267 T N -1.436 113.210 114.554 0.153 0.000 2.762 267 T HA 0.281 4.631 4.350 -0.001 0.000 0.301 267 T C -1.452 173.292 174.700 0.072 0.000 1.299 267 T CA -0.575 61.595 62.100 0.117 0.000 1.005 267 T CB 0.584 69.523 68.868 0.118 0.000 1.377 267 T HN 0.066 nan 8.240 nan 0.000 0.504 268 Y N 2.678 122.953 120.300 -0.040 0.000 2.881 268 Y HA 0.083 4.632 4.550 -0.001 0.000 0.335 268 Y C 1.003 176.755 175.900 -0.246 0.000 1.263 268 Y CA 0.713 58.757 58.100 -0.092 0.000 1.572 268 Y CB 0.296 38.718 38.460 -0.063 0.000 1.237 268 Y HN 0.500 nan 8.280 nan 0.000 0.568 269 D N 8.495 128.706 120.400 -0.316 0.000 2.417 269 D HA -0.007 4.633 4.640 -0.001 0.000 0.250 269 D C -1.555 174.578 176.300 -0.278 0.000 1.166 269 D CA -1.657 51.975 54.000 -0.613 0.000 0.881 269 D CB 1.386 41.943 40.800 -0.405 0.000 1.164 269 D HN 0.334 nan 8.370 nan 0.000 0.467 270 P HA -0.132 nan 4.420 nan 0.000 0.219 270 P C 1.018 178.242 177.300 -0.128 0.000 1.146 270 P CA 1.018 64.009 63.100 -0.180 0.000 0.808 270 P CB 0.367 31.953 31.700 -0.189 0.000 0.779 271 R N -0.165 120.248 120.500 -0.145 0.000 2.115 271 R HA 0.097 4.436 4.340 -0.001 0.000 0.226 271 R C 2.506 178.815 176.300 0.014 0.000 1.100 271 R CA 1.130 57.147 56.100 -0.138 0.000 0.980 271 R CB -0.804 29.422 30.300 -0.123 0.000 0.875 271 R HN 0.134 nan 8.270 nan 0.000 0.445 272 A N 1.205 124.111 122.820 0.143 0.000 1.969 272 A HA -0.124 4.196 4.320 -0.001 0.000 0.218 272 A C 1.990 179.828 177.584 0.424 0.000 1.169 272 A CA 0.965 53.233 52.037 0.385 0.000 0.635 272 A CB -0.243 18.904 19.000 0.247 0.000 0.810 272 A HN 0.175 nan 8.150 nan 0.000 0.445 273 R N -0.460 120.211 120.500 0.284 0.000 2.073 273 R HA -0.071 4.268 4.340 -0.001 0.000 0.234 273 R C 1.962 178.245 176.300 -0.028 0.000 1.134 273 R CA 1.759 57.898 56.100 0.065 0.000 0.952 273 R CB -0.490 29.775 30.300 -0.059 0.000 0.850 273 R HN 0.576 nan 8.270 nan 0.000 0.433 274 I N -0.263 120.280 120.570 -0.045 0.000 2.252 274 I HA -0.248 3.921 4.170 -0.001 0.000 0.245 274 I C 1.889 178.020 176.117 0.023 0.000 1.102 274 I CA 1.106 62.365 61.300 -0.068 0.000 1.385 274 I CB -0.242 37.646 38.000 -0.187 0.000 1.064 274 I HN 0.031 nan 8.210 nan 0.000 0.414 275 F N 1.422 121.379 119.950 0.010 0.000 2.171 275 F HA -0.191 4.335 4.527 -0.001 0.000 0.300 275 F C 2.553 178.357 175.800 0.006 0.000 1.090 275 F CA 1.427 59.435 58.000 0.014 0.000 1.293 275 F CB -0.578 38.433 39.000 0.019 0.000 1.013 275 F HN -0.041 nan 8.300 nan 0.000 0.486 276 K N 0.796 121.174 120.400 -0.038 0.000 2.097 276 K HA -0.244 4.076 4.320 -0.001 0.000 0.206 276 K C 2.303 178.753 176.600 -0.251 0.000 1.049 276 K CA 1.532 57.429 56.287 -0.650 0.000 0.933 276 K CB -0.175 31.602 32.500 -1.204 0.000 0.717 276 K HN 0.185 nan 8.250 nan 0.000 0.442 277 K N -0.247 120.065 120.400 -0.146 0.000 2.057 277 K HA -0.193 4.126 4.320 -0.001 0.000 0.207 277 K C 1.795 178.285 176.600 -0.184 0.000 1.049 277 K CA 1.578 57.757 56.287 -0.179 0.000 0.931 277 K CB -0.228 32.152 32.500 -0.200 0.000 0.714 277 K HN 0.185 nan 8.250 nan 0.000 0.440 278 Y N 0.387 120.652 120.300 -0.060 0.000 2.314 278 Y HA -0.037 4.512 4.550 -0.001 0.000 0.293 278 Y C 2.355 178.256 175.900 0.001 0.000 1.129 278 Y CA 1.104 59.189 58.100 -0.024 0.000 1.201 278 Y CB -0.162 38.299 38.460 0.002 0.000 0.999 278 Y HN 0.231 nan 8.280 nan 0.000 0.541 279 A N -1.378 121.561 122.820 0.199 0.000 1.968 279 A HA -0.158 4.161 4.320 -0.001 0.000 0.217 279 A C 2.412 180.061 177.584 0.109 0.000 1.169 279 A CA 1.618 53.808 52.037 0.255 0.000 0.638 279 A CB -0.889 18.387 19.000 0.460 0.000 0.812 279 A HN 0.355 nan 8.150 nan 0.000 0.446 280 S N 0.360 115.986 115.700 -0.125 0.000 2.368 280 S HA -0.191 4.278 4.470 -0.001 0.000 0.224 280 S C 2.052 176.383 174.600 -0.447 0.000 1.029 280 S CA 1.840 59.614 58.200 -0.710 0.000 0.988 280 S CB -0.286 62.597 63.200 -0.528 0.000 0.838 280 S HN 0.779 nan 8.310 nan 0.000 0.462 281 K N -0.092 120.162 120.400 -0.243 0.000 2.314 281 K HA 0.209 4.529 4.320 -0.001 0.000 0.198 281 K C 1.647 178.211 176.600 -0.060 0.000 1.045 281 K CA 0.756 56.944 56.287 -0.164 0.000 0.988 281 K CB -0.112 32.289 32.500 -0.165 0.000 0.783 281 K HN 0.375 nan 8.250 nan 0.000 0.484 282 L N 0.752 121.974 121.223 -0.001 0.000 2.672 282 L HA 0.303 4.642 4.340 -0.001 0.000 0.236 282 L C 1.126 178.040 176.870 0.073 0.000 1.092 282 L CA -0.339 54.545 54.840 0.073 0.000 0.887 282 L CB 0.595 42.728 42.059 0.122 0.000 1.168 282 L HN 0.242 nan 8.230 nan 0.000 0.502 283 G N -0.064 108.782 108.800 0.076 0.000 2.572 283 G HA2 0.089 4.048 3.960 -0.001 0.000 0.261 283 G HA3 0.089 4.048 3.960 -0.001 0.000 0.261 283 G C -0.929 174.051 174.900 0.133 0.000 1.197 283 G CA -0.265 44.927 45.100 0.152 0.000 0.870 283 G HN 0.120 nan 8.290 nan 0.000 0.548 284 D N -0.336 120.182 120.400 0.196 0.000 2.458 284 D HA 0.018 4.658 4.640 -0.001 0.000 0.243 284 D C 1.541 177.936 176.300 0.158 0.000 1.146 284 D CA -0.164 53.937 54.000 0.168 0.000 0.877 284 D CB 0.823 41.761 40.800 0.230 0.000 1.176 284 D HN 0.285 nan 8.370 nan 0.000 0.461 285 K N 3.672 124.129 120.400 0.096 0.000 2.044 285 K HA -0.243 4.076 4.320 -0.001 0.000 0.210 285 K C 1.657 178.334 176.600 0.129 0.000 1.049 285 K CA 1.410 57.748 56.287 0.084 0.000 0.927 285 K CB -0.026 32.496 32.500 0.036 0.000 0.713 285 K HN 0.506 nan 8.250 nan 0.000 0.443 286 K N 0.186 120.648 120.400 0.102 0.000 2.025 286 K HA -0.136 4.183 4.320 -0.001 0.000 0.207 286 K C 2.218 178.859 176.600 0.068 0.000 1.049 286 K CA 0.848 57.184 56.287 0.081 0.000 0.933 286 K CB -0.051 32.488 32.500 0.065 0.000 0.714 286 K HN -0.021 nan 8.250 nan 0.000 0.438 287 L N 0.684 121.957 121.223 0.083 0.000 2.046 287 L HA -0.126 4.213 4.340 -0.001 0.000 0.208 287 L C 2.152 178.974 176.870 -0.080 0.000 1.077 287 L CA 1.506 56.355 54.840 0.015 0.000 0.747 287 L CB -1.005 41.109 42.059 0.092 0.000 0.896 287 L HN 0.204 nan 8.230 nan 0.000 0.432 288 F N 0.614 120.536 119.950 -0.047 0.000 2.126 288 F HA -0.251 4.276 4.527 -0.001 0.000 0.299 288 F C 2.526 178.320 175.800 -0.010 0.000 1.096 288 F CA 1.815 59.823 58.000 0.013 0.000 1.255 288 F CB -0.046 38.989 39.000 0.059 0.000 0.997 288 F HN 0.187 nan 8.300 nan 0.000 0.479 289 E N 0.284 120.594 120.200 0.183 0.000 2.077 289 E HA -0.223 4.127 4.350 -0.001 0.000 0.193 289 E C 2.277 178.844 176.600 -0.055 0.000 0.989 289 E CA 1.839 58.297 56.400 0.098 0.000 0.800 289 E CB -0.243 29.512 29.700 0.092 0.000 0.746 289 E HN 0.497 nan 8.360 nan 0.000 0.452 290 I N 0.448 120.939 120.570 -0.132 0.000 2.179 290 I HA -0.267 3.902 4.170 -0.001 0.000 0.242 290 I C 2.471 178.359 176.117 -0.381 0.000 1.088 290 I CA 0.961 62.140 61.300 -0.200 0.000 1.357 290 I CB -0.315 37.574 38.000 -0.185 0.000 1.051 290 I HN 0.146 nan 8.210 nan 0.000 0.409 291 A N 0.494 122.857 122.820 -0.762 0.000 1.902 291 A HA -0.266 4.054 4.320 -0.001 0.000 0.217 291 A C 2.217 179.540 177.584 -0.435 0.000 1.181 291 A CA 2.111 53.442 52.037 -1.177 0.000 0.623 291 A CB -0.538 17.331 19.000 -1.886 0.000 0.818 291 A HN 0.429 nan 8.150 nan 0.000 0.443 292 E N 0.089 120.158 120.200 -0.219 0.000 2.106 292 E HA -0.133 4.217 4.350 -0.001 0.000 0.192 292 E C 2.169 178.775 176.600 0.009 0.000 0.984 292 E CA 1.189 57.611 56.400 0.037 0.000 0.806 292 E CB -0.237 29.468 29.700 0.009 0.000 0.750 292 E HN 0.490 nan 8.360 nan 0.000 0.458 293 R N -0.192 120.284 120.500 -0.040 0.000 2.073 293 R HA -0.110 4.229 4.340 -0.001 0.000 0.234 293 R C 2.366 178.638 176.300 -0.046 0.000 1.134 293 R CA 1.342 57.427 56.100 -0.026 0.000 0.952 293 R CB -0.731 29.557 30.300 -0.019 0.000 0.850 293 R HN 0.290 nan 8.270 nan 0.000 0.433 294 L N 1.756 122.952 121.223 -0.046 0.000 2.093 294 L HA -0.106 4.233 4.340 -0.001 0.000 0.208 294 L C 2.238 179.088 176.870 -0.034 0.000 1.085 294 L CA 1.771 56.606 54.840 -0.008 0.000 0.755 294 L CB -0.580 41.543 42.059 0.107 0.000 0.904 294 L HN 0.159 nan 8.230 nan 0.000 0.435 295 E N -0.211 119.983 120.200 -0.009 0.000 2.085 295 E HA -0.283 4.066 4.350 -0.001 0.000 0.194 295 E C 2.308 178.883 176.600 -0.042 0.000 0.994 295 E CA 1.304 57.664 56.400 -0.066 0.000 0.801 295 E CB -0.032 29.718 29.700 0.083 0.000 0.743 295 E HN 0.519 nan 8.360 nan 0.000 0.453 296 R N -0.087 120.393 120.500 -0.033 0.000 2.096 296 R HA -0.051 4.288 4.340 -0.001 0.000 0.235 296 R C 2.612 178.836 176.300 -0.127 0.000 1.127 296 R CA 0.979 57.050 56.100 -0.050 0.000 0.968 296 R CB -0.120 30.160 30.300 -0.033 0.000 0.861 296 R HN 0.243 nan 8.270 nan 0.000 0.440 297 L N -0.250 120.825 121.223 -0.246 0.000 2.093 297 L HA -0.144 4.195 4.340 -0.001 0.000 0.208 297 L C 2.264 178.923 176.870 -0.351 0.000 1.085 297 L CA 0.815 55.365 54.840 -0.483 0.000 0.755 297 L CB -0.335 40.997 42.059 -1.212 0.000 0.904 297 L HN 0.045 nan 8.230 nan 0.000 0.435 298 V N 0.098 119.894 119.914 -0.198 0.000 2.295 298 V HA -0.284 3.835 4.120 -0.001 0.000 0.246 298 V C 2.363 178.490 176.094 0.054 0.000 1.049 298 V CA 1.910 64.247 62.300 0.061 0.000 1.024 298 V CB -0.462 31.370 31.823 0.016 0.000 0.648 298 V HN 0.472 nan 8.190 nan 0.000 0.447 299 E N -0.283 119.915 120.200 -0.003 0.000 2.110 299 E HA -0.273 4.076 4.350 -0.001 0.000 0.193 299 E C 2.250 178.836 176.600 -0.024 0.000 0.988 299 E CA 1.422 57.830 56.400 0.014 0.000 0.804 299 E CB -0.124 29.593 29.700 0.028 0.000 0.745 299 E HN 0.706 nan 8.360 nan 0.000 0.458 300 E N -0.072 120.065 120.200 -0.106 0.000 2.047 300 E HA -0.177 4.172 4.350 -0.001 0.000 0.191 300 E C 1.352 177.774 176.600 -0.296 0.000 0.987 300 E CA 1.101 57.337 56.400 -0.273 0.000 0.799 300 E CB 0.095 29.500 29.700 -0.491 0.000 0.752 300 E HN 0.312 nan 8.360 nan 0.000 0.449 301 Y N -0.695 119.657 120.300 0.087 0.000 2.524 301 Y HA 0.201 4.751 4.550 -0.001 0.000 0.270 301 Y C 1.726 177.712 175.900 0.144 0.000 1.094 301 Y CA 0.198 58.392 58.100 0.158 0.000 1.276 301 Y CB 0.509 39.138 38.460 0.282 0.000 1.130 301 Y HN -0.008 nan 8.280 nan 0.000 0.536 302 L N -0.650 120.741 121.223 0.278 0.000 2.616 302 L HA 0.077 4.416 4.340 -0.001 0.000 0.229 302 L C 2.240 179.182 176.870 0.120 0.000 1.110 302 L CA 0.653 55.606 54.840 0.189 0.000 0.884 302 L CB -0.263 41.910 42.059 0.191 0.000 1.115 302 L HN 0.168 nan 8.230 nan 0.000 0.481 303 S N 0.336 116.095 115.700 0.099 0.000 2.368 303 S HA -0.264 4.205 4.470 -0.001 0.000 0.225 303 S C 1.978 176.622 174.600 0.073 0.000 1.030 303 S CA 1.241 59.486 58.200 0.076 0.000 0.999 303 S CB -0.244 62.992 63.200 0.059 0.000 0.844 303 S HN 0.365 nan 8.310 nan 0.000 0.459 304 K N 1.095 121.538 120.400 0.073 0.000 2.209 304 K HA 0.005 4.324 4.320 -0.001 0.000 0.204 304 K C 2.213 178.854 176.600 0.068 0.000 1.048 304 K CA 1.025 57.352 56.287 0.066 0.000 0.940 304 K CB -0.125 32.413 32.500 0.065 0.000 0.729 304 K HN 0.362 nan 8.250 nan 0.000 0.451 305 K N -0.984 119.462 120.400 0.076 0.000 2.365 305 K HA -0.062 4.257 4.320 -0.001 0.000 0.199 305 K C 0.741 177.382 176.600 0.069 0.000 1.045 305 K CA 0.844 57.172 56.287 0.069 0.000 0.962 305 K CB 0.214 32.757 32.500 0.072 0.000 0.759 305 K HN 0.455 nan 8.250 nan 0.000 0.469 306 G N 1.096 109.941 108.800 0.075 0.000 2.141 306 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.231 306 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.231 306 G C 0.025 174.979 174.900 0.090 0.000 0.984 306 G CA -0.198 44.952 45.100 0.083 0.000 0.660 306 G HN 0.206 nan 8.290 nan 0.000 0.525 307 I N 2.012 122.631 120.570 0.080 0.000 2.297 307 I HA 0.573 4.742 4.170 -0.001 0.000 0.291 307 I C 0.628 176.774 176.117 0.048 0.000 1.033 307 I CA -0.127 61.217 61.300 0.074 0.000 1.253 307 I CB 1.462 39.505 38.000 0.073 0.000 1.396 307 I HN 0.145 nan 8.210 nan 0.000 0.476 308 S N 6.201 121.911 115.700 0.016 0.000 2.874 308 S HA 0.614 5.084 4.470 -0.001 0.000 0.318 308 S C -0.353 174.118 174.600 -0.215 0.000 1.109 308 S CA -0.685 57.468 58.200 -0.078 0.000 0.878 308 S CB 1.021 64.188 63.200 -0.056 0.000 1.307 308 S HN 0.294 nan 8.310 nan 0.000 0.592 309 I N 3.760 124.025 120.570 -0.508 0.000 2.441 309 I HA 0.284 4.453 4.170 -0.001 0.000 0.287 309 I C 0.205 176.062 176.117 -0.433 0.000 1.049 309 I CA -0.170 60.739 61.300 -0.653 0.000 1.381 309 I CB 0.094 37.447 38.000 -1.078 0.000 1.409 309 I HN 0.728 nan 8.210 nan 0.000 0.523 310 N N 4.621 123.227 118.700 -0.157 0.000 2.525 310 N HA 0.226 4.965 4.740 -0.001 0.000 0.288 310 N C 0.586 176.155 175.510 0.098 0.000 1.242 310 N CA -0.876 52.184 53.050 0.016 0.000 0.905 310 N CB 0.827 39.442 38.487 0.213 0.000 1.258 310 N HN 0.200 nan 8.380 nan 0.000 0.551 311 V N -0.321 119.682 119.914 0.148 0.000 2.527 311 V HA -0.234 3.885 4.120 -0.001 0.000 0.255 311 V C 0.444 176.623 176.094 0.141 0.000 1.081 311 V CA 2.195 64.612 62.300 0.195 0.000 1.092 311 V CB -0.708 31.223 31.823 0.181 0.000 0.673 311 V HN 0.660 nan 8.190 nan 0.000 0.470 312 D N -2.140 118.364 120.400 0.174 0.000 2.340 312 D HA -0.024 4.615 4.640 -0.001 0.000 0.220 312 D C 1.449 177.766 176.300 0.028 0.000 1.039 312 D CA 0.386 54.455 54.000 0.116 0.000 0.866 312 D CB 0.170 41.092 40.800 0.204 0.000 0.913 312 D HN 0.673 nan 8.370 nan 0.000 0.523 313 Y N -0.741 119.492 120.300 -0.112 0.000 2.206 313 Y HA -0.131 4.419 4.550 -0.001 0.000 0.292 313 Y C 1.384 177.105 175.900 -0.298 0.000 1.123 313 Y CA 1.459 59.408 58.100 -0.253 0.000 1.142 313 Y CB -0.009 38.202 38.460 -0.416 0.000 1.006 313 Y HN -0.076 nan 8.280 nan 0.000 0.518 314 W N -0.958 120.377 121.300 0.059 0.000 3.013 314 W HA 0.090 4.749 4.660 -0.001 0.000 0.280 314 W C 2.636 178.955 176.519 -0.334 0.000 1.249 314 W CA 0.663 57.977 57.345 -0.052 0.000 1.577 314 W CB -0.455 29.075 29.460 0.117 0.000 1.057 314 W HN 0.036 nan 8.180 nan 0.000 0.613 315 S N 0.099 115.447 115.700 -0.586 0.000 2.383 315 S HA -0.134 4.335 4.470 -0.001 0.000 0.229 315 S C 2.091 176.107 174.600 -0.973 0.000 1.030 315 S CA 1.453 58.874 58.200 -1.298 0.000 1.002 315 S CB -1.258 60.819 63.200 -1.871 0.000 0.829 315 S HN 0.254 nan 8.310 nan 0.000 0.467 316 G N 2.153 110.689 108.800 -0.440 0.000 2.440 316 G HA2 -0.075 3.884 3.960 -0.001 0.000 0.218 316 G HA3 -0.075 3.884 3.960 -0.001 0.000 0.218 316 G C 1.453 176.259 174.900 -0.158 0.000 1.154 316 G CA 0.960 45.905 45.100 -0.259 0.000 0.767 316 G HN 0.509 nan 8.290 nan 0.000 0.552 317 L N 0.305 121.510 121.223 -0.030 0.000 2.131 317 L HA -0.104 4.236 4.340 -0.001 0.000 0.210 317 L C 2.979 179.887 176.870 0.063 0.000 1.092 317 L CA 0.531 55.445 54.840 0.124 0.000 0.759 317 L CB -0.467 41.729 42.059 0.228 0.000 0.903 317 L HN 0.122 nan 8.230 nan 0.000 0.435 318 V N -0.689 119.137 119.914 -0.145 0.000 2.307 318 V HA -0.251 3.868 4.120 -0.001 0.000 0.245 318 V C 2.270 178.241 176.094 -0.204 0.000 1.045 318 V CA 1.672 63.863 62.300 -0.183 0.000 1.024 318 V CB -0.608 31.034 31.823 -0.302 0.000 0.651 318 V HN 0.193 nan 8.190 nan 0.000 0.449 319 F N -0.961 118.843 119.950 -0.242 0.000 2.186 319 F HA -0.101 4.425 4.527 -0.001 0.000 0.299 319 F C 2.313 178.062 175.800 -0.086 0.000 1.090 319 F CA 0.887 58.695 58.000 -0.319 0.000 1.307 319 F CB -1.198 37.304 39.000 -0.831 0.000 1.019 319 F HN 0.132 nan 8.300 nan 0.000 0.489 320 Y N 0.928 121.269 120.300 0.070 0.000 2.224 320 Y HA -0.058 4.491 4.550 -0.001 0.000 0.289 320 Y C 2.517 178.443 175.900 0.043 0.000 1.146 320 Y CA 1.252 59.457 58.100 0.175 0.000 1.182 320 Y CB -0.929 37.654 38.460 0.205 0.000 0.983 320 Y HN 0.022 nan 8.280 nan 0.000 0.524 321 G N -0.863 107.971 108.800 0.057 0.000 2.598 321 G HA2 -0.155 3.804 3.960 -0.001 0.000 0.215 321 G HA3 -0.155 3.804 3.960 -0.001 0.000 0.215 321 G C 1.261 176.017 174.900 -0.239 0.000 1.131 321 G CA 0.416 45.490 45.100 -0.043 0.000 0.785 321 G HN 0.395 nan 8.290 nan 0.000 0.539 322 M N 0.291 119.620 119.600 -0.452 0.000 2.549 322 M HA 0.220 4.699 4.480 -0.001 0.000 0.273 322 M C 0.166 175.996 176.300 -0.783 0.000 1.213 322 M CA -0.197 54.379 55.300 -1.206 0.000 0.976 322 M CB 0.526 32.526 32.600 -1.000 0.000 1.457 322 M HN -0.132 nan 8.290 nan 0.000 0.485 323 K N 0.874 121.071 120.400 -0.338 0.000 3.150 323 K HA -0.134 4.185 4.320 -0.001 0.000 0.267 323 K C -0.879 175.769 176.600 0.080 0.000 1.028 323 K CA 0.783 57.004 56.287 -0.111 0.000 0.753 323 K CB -2.357 30.087 32.500 -0.093 0.000 1.288 323 K HN 0.487 nan 8.250 nan 0.000 0.473 324 I N 1.319 121.929 120.570 0.066 0.000 2.378 324 I HA 0.232 4.401 4.170 -0.001 0.000 0.291 324 I C -1.985 174.253 176.117 0.203 0.000 0.992 324 I CA -2.488 58.873 61.300 0.101 0.000 1.154 324 I CB 1.756 39.871 38.000 0.193 0.000 1.315 324 I HN -0.160 nan 8.210 nan 0.000 0.448 325 P HA 0.193 nan 4.420 nan 0.000 0.268 325 P C 0.904 178.020 177.300 -0.306 0.000 1.204 325 P CA -0.056 62.984 63.100 -0.101 0.000 0.768 325 P CB 0.783 32.333 31.700 -0.250 0.000 0.842 326 I N 2.360 122.634 120.570 -0.493 0.000 2.315 326 I HA -0.309 3.861 4.170 -0.001 0.000 0.251 326 I C 2.122 177.741 176.117 -0.831 0.000 1.125 326 I CA 1.657 62.240 61.300 -1.195 0.000 1.392 326 I CB -0.600 37.029 38.000 -0.619 0.000 1.065 326 I HN 0.525 nan 8.210 nan 0.000 0.424 327 E N 1.386 121.352 120.200 -0.391 0.000 2.401 327 E HA -0.186 4.163 4.350 -0.001 0.000 0.199 327 E C 1.732 178.261 176.600 -0.118 0.000 1.023 327 E CA 0.998 57.268 56.400 -0.217 0.000 0.859 327 E CB -0.242 29.380 29.700 -0.129 0.000 0.780 327 E HN 0.577 nan 8.360 nan 0.000 0.523 328 L N -0.098 121.043 121.223 -0.136 0.000 2.640 328 L HA 0.129 4.469 4.340 -0.001 0.000 0.230 328 L C 1.296 178.221 176.870 0.092 0.000 1.123 328 L CA -0.339 54.515 54.840 0.024 0.000 0.900 328 L CB -0.107 41.998 42.059 0.076 0.000 1.146 328 L HN 0.030 nan 8.230 nan 0.000 0.484 329 Y N 0.741 120.992 120.300 -0.082 0.000 2.145 329 Y HA -0.174 4.375 4.550 -0.001 0.000 0.286 329 Y C 2.809 178.655 175.900 -0.090 0.000 1.145 329 Y CA 1.015 59.045 58.100 -0.116 0.000 1.148 329 Y CB -1.491 37.007 38.460 0.064 0.000 0.981 329 Y HN 0.140 nan 8.280 nan 0.000 0.507 330 T N -0.527 114.100 114.554 0.121 0.000 2.867 330 T HA -0.132 4.217 4.350 -0.001 0.000 0.268 330 T C 1.887 176.584 174.700 -0.005 0.000 1.057 330 T CA 1.876 64.010 62.100 0.056 0.000 1.136 330 T CB -0.565 68.318 68.868 0.025 0.000 0.874 330 T HN 0.544 nan 8.240 nan 0.000 0.466 331 T N 0.756 115.306 114.554 -0.007 0.000 2.962 331 T HA 0.106 4.456 4.350 -0.001 0.000 0.270 331 T C 1.937 176.560 174.700 -0.127 0.000 1.088 331 T CA 0.535 62.617 62.100 -0.030 0.000 1.127 331 T CB -0.489 68.390 68.868 0.019 0.000 0.883 331 T HN 0.328 nan 8.240 nan 0.000 0.493 332 I N -0.204 120.242 120.570 -0.207 0.000 2.406 332 I HA 0.028 4.198 4.170 -0.001 0.000 0.249 332 I C 2.193 178.180 176.117 -0.217 0.000 1.122 332 I CA 0.724 61.800 61.300 -0.372 0.000 1.431 332 I CB -0.333 37.275 38.000 -0.652 0.000 1.087 332 I HN 0.091 nan 8.210 nan 0.000 0.424 333 F N 2.026 121.711 119.950 -0.442 0.000 2.095 333 F HA -0.241 4.285 4.527 -0.001 0.000 0.298 333 F C 2.468 177.991 175.800 -0.462 0.000 1.104 333 F CA 1.332 58.880 58.000 -0.753 0.000 1.232 333 F CB -0.764 37.724 39.000 -0.852 0.000 0.987 333 F HN 0.036 nan 8.300 nan 0.000 0.475 334 A N 0.085 122.853 122.820 -0.087 0.000 1.933 334 A HA -0.223 4.097 4.320 -0.001 0.000 0.218 334 A C 2.335 179.851 177.584 -0.115 0.000 1.175 334 A CA 1.830 53.772 52.037 -0.160 0.000 0.628 334 A CB -0.824 18.178 19.000 0.005 0.000 0.814 334 A HN 0.464 nan 8.150 nan 0.000 0.444 335 M N -0.704 118.838 119.600 -0.096 0.000 2.202 335 M HA -0.129 4.350 4.480 -0.001 0.000 0.262 335 M C 2.127 178.396 176.300 -0.051 0.000 1.063 335 M CA 1.462 56.718 55.300 -0.075 0.000 1.097 335 M CB -0.322 32.130 32.600 -0.247 0.000 1.382 335 M HN 0.535 nan 8.290 nan 0.000 0.413 336 G N -0.808 107.941 108.800 -0.085 0.000 2.486 336 G HA2 -0.124 3.835 3.960 -0.001 0.000 0.210 336 G HA3 -0.124 3.835 3.960 -0.001 0.000 0.210 336 G C 1.436 176.414 174.900 0.131 0.000 1.168 336 G CA 0.078 45.179 45.100 0.003 0.000 0.820 336 G HN 0.219 nan 8.290 nan 0.000 0.544 337 R N 0.589 121.051 120.500 -0.064 0.000 2.193 337 R HA 0.017 4.357 4.340 -0.001 0.000 0.229 337 R C 2.148 178.068 176.300 -0.634 0.000 1.110 337 R CA 0.677 56.541 56.100 -0.393 0.000 0.988 337 R CB -0.851 28.998 30.300 -0.752 0.000 0.871 337 R HN 0.353 nan 8.270 nan 0.000 0.458 338 I N 0.170 120.540 120.570 -0.333 0.000 2.423 338 I HA -0.196 3.973 4.170 -0.001 0.000 0.254 338 I C 1.732 178.029 176.117 0.300 0.000 1.151 338 I CA 1.513 62.858 61.300 0.076 0.000 1.421 338 I CB -0.482 37.683 38.000 0.275 0.000 1.079 338 I HN 0.232 nan 8.210 nan 0.000 0.431 339 A N 0.241 123.228 122.820 0.278 0.000 1.855 339 A HA -0.033 4.286 4.320 -0.001 0.000 0.215 339 A C 2.454 180.293 177.584 0.425 0.000 1.191 339 A CA 1.582 53.847 52.037 0.381 0.000 0.613 339 A CB -1.720 17.311 19.000 0.051 0.000 0.829 339 A HN 0.476 nan 8.150 nan 0.000 0.442 340 G N -1.639 107.279 108.800 0.198 0.000 2.422 340 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.218 340 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.218 340 G C 1.353 176.495 174.900 0.403 0.000 1.146 340 G CA 0.920 46.165 45.100 0.242 0.000 0.769 340 G HN 0.546 nan 8.290 nan 0.000 0.547 341 W N 1.398 122.835 121.300 0.228 0.000 2.358 341 W HA -0.011 4.648 4.660 -0.001 0.000 0.303 341 W C 2.776 179.334 176.519 0.066 0.000 1.208 341 W CA 1.499 58.914 57.345 0.118 0.000 1.274 341 W CB -1.346 28.133 29.460 0.031 0.000 1.138 341 W HN 0.141 nan 8.180 nan 0.000 0.515 342 T N 0.448 115.203 114.554 0.334 0.000 2.746 342 T HA -0.110 4.240 4.350 -0.001 0.000 0.267 342 T C 2.050 176.681 174.700 -0.114 0.000 1.039 342 T CA 2.129 64.272 62.100 0.072 0.000 1.142 342 T CB -0.638 68.210 68.868 -0.034 0.000 0.866 342 T HN 0.109 nan 8.240 nan 0.000 0.444 343 A N 1.006 123.859 122.820 0.055 0.000 1.877 343 A HA -0.168 4.151 4.320 -0.001 0.000 0.216 343 A C 1.971 179.529 177.584 -0.045 0.000 1.186 343 A CA 1.893 53.952 52.037 0.037 0.000 0.620 343 A CB -0.911 18.188 19.000 0.164 0.000 0.822 343 A HN 0.610 nan 8.150 nan 0.000 0.443 344 H N -1.531 117.597 119.070 0.096 0.000 2.395 344 H HA -0.020 4.535 4.556 -0.001 0.000 0.299 344 H C 1.897 177.255 175.328 0.049 0.000 1.070 344 H CA 1.385 57.489 56.048 0.093 0.000 1.356 344 H CB -0.038 29.797 29.762 0.122 0.000 1.401 344 H HN 0.402 nan 8.280 nan 0.000 0.524 345 L N 0.513 121.792 121.223 0.094 0.000 2.046 345 L HA -0.093 4.246 4.340 -0.001 0.000 0.208 345 L C 2.290 179.123 176.870 -0.062 0.000 1.077 345 L CA 1.833 56.672 54.840 -0.002 0.000 0.747 345 L CB -0.876 41.127 42.059 -0.093 0.000 0.896 345 L HN 0.244 nan 8.230 nan 0.000 0.432 346 A N -0.940 121.754 122.820 -0.210 0.000 1.898 346 A HA -0.232 4.088 4.320 -0.001 0.000 0.216 346 A C 2.332 179.813 177.584 -0.173 0.000 1.181 346 A CA 1.612 53.432 52.037 -0.362 0.000 0.620 346 A CB -0.682 17.762 19.000 -0.927 0.000 0.819 346 A HN 0.617 nan 8.150 nan 0.000 0.442 347 E N -1.685 118.475 120.200 -0.067 0.000 2.047 347 E HA -0.230 4.119 4.350 -0.001 0.000 0.191 347 E C 1.857 178.491 176.600 0.056 0.000 0.987 347 E CA 1.333 57.741 56.400 0.013 0.000 0.799 347 E CB -0.333 29.385 29.700 0.030 0.000 0.752 347 E HN 0.665 nan 8.360 nan 0.000 0.449 348 Y N 0.950 121.258 120.300 0.013 0.000 2.145 348 Y HA -0.189 4.360 4.550 -0.001 0.000 0.286 348 Y C 2.184 178.084 175.900 -0.001 0.000 1.145 348 Y CA 1.819 59.938 58.100 0.032 0.000 1.148 348 Y CB -0.155 38.326 38.460 0.035 0.000 0.981 348 Y HN 0.096 nan 8.280 nan 0.000 0.507 349 V N -1.136 118.789 119.914 0.018 0.000 3.510 349 V HA -0.075 4.045 4.120 -0.001 0.000 0.270 349 V C 1.962 177.959 176.094 -0.162 0.000 1.201 349 V CA 1.336 63.597 62.300 -0.065 0.000 1.166 349 V CB -1.224 30.586 31.823 -0.023 0.000 0.825 349 V HN 0.503 nan 8.190 nan 0.000 0.484 350 S N -0.207 115.371 115.700 -0.203 0.000 2.423 350 S HA -0.103 4.366 4.470 -0.001 0.000 0.231 350 S C 1.112 175.323 174.600 -0.648 0.000 1.014 350 S CA 1.075 59.064 58.200 -0.353 0.000 0.965 350 S CB -0.571 62.457 63.200 -0.286 0.000 0.785 350 S HN 0.797 nan 8.310 nan 0.000 0.495 351 H N 0.964 119.937 119.070 -0.161 0.000 2.712 351 H HA 0.408 4.963 4.556 -0.001 0.000 0.226 351 H C -0.788 174.373 175.328 -0.278 0.000 1.422 351 H CA -0.930 55.017 56.048 -0.168 0.000 1.270 351 H CB -0.465 29.212 29.762 -0.141 0.000 1.891 351 H HN 0.350 nan 8.280 nan 0.000 0.518 352 N N 2.024 120.609 118.700 -0.192 0.000 2.374 352 N HA 0.039 4.778 4.740 -0.001 0.000 0.241 352 N C 0.019 175.455 175.510 -0.123 0.000 1.262 352 N CA 0.373 53.292 53.050 -0.219 0.000 0.880 352 N CB 0.734 39.176 38.487 -0.074 0.000 1.105 352 N HN 0.455 nan 8.380 nan 0.000 0.438 353 R N 3.267 123.737 120.500 -0.051 0.000 2.572 353 R HA 0.315 4.654 4.340 -0.001 0.000 0.273 353 R C -1.112 175.297 176.300 0.182 0.000 1.168 353 R CA -0.565 55.567 56.100 0.053 0.000 1.021 353 R CB 0.408 30.730 30.300 0.036 0.000 1.249 353 R HN 0.681 nan 8.270 nan 0.000 0.423 354 I N 5.287 125.926 120.570 0.115 0.000 2.845 354 I HA 0.016 4.186 4.170 -0.001 0.000 0.296 354 I C -0.247 175.928 176.117 0.097 0.000 1.216 354 I CA 0.468 61.828 61.300 0.100 0.000 1.438 354 I CB 0.422 38.451 38.000 0.047 0.000 1.342 354 I HN 0.607 nan 8.210 nan 0.000 0.577 355 I N 8.128 128.732 120.570 0.057 0.000 2.291 355 I HA 0.270 4.439 4.170 -0.001 0.000 0.292 355 I C -0.034 176.080 176.117 -0.004 0.000 1.064 355 I CA -0.242 61.067 61.300 0.015 0.000 1.269 355 I CB 0.410 38.365 38.000 -0.075 0.000 1.418 355 I HN 0.520 nan 8.210 nan 0.000 0.485 356 R N 8.720 129.225 120.500 0.008 0.000 2.713 356 R HA 0.449 4.788 4.340 -0.001 0.000 0.282 356 R C -2.666 173.636 176.300 0.003 0.000 1.472 356 R CA -0.883 55.217 56.100 -0.000 0.000 1.060 356 R CB 0.819 31.121 30.300 0.004 0.000 1.237 356 R HN 0.373 nan 8.270 nan 0.000 0.484 357 P HA 0.578 nan 4.420 nan 0.000 0.338 357 P C -0.901 176.400 177.300 0.002 0.000 1.308 357 P CA -0.621 62.480 63.100 0.001 0.000 0.753 357 P CB 0.762 32.458 31.700 -0.007 0.000 1.579 358 R N -1.821 118.682 120.500 0.005 0.000 2.855 358 R HA 0.681 5.020 4.340 -0.001 0.000 0.266 358 R C -0.712 175.596 176.300 0.013 0.000 1.034 358 R CA -0.801 55.305 56.100 0.010 0.000 0.944 358 R CB 1.197 31.505 30.300 0.014 0.000 1.219 358 R HN 0.400 nan 8.270 nan 0.000 0.474 359 L N 0.841 122.079 121.223 0.024 0.000 2.354 359 L HA 0.447 4.786 4.340 -0.001 0.000 0.264 359 L C -0.114 176.785 176.870 0.050 0.000 1.008 359 L CA -0.793 54.065 54.840 0.030 0.000 0.819 359 L CB 2.360 44.442 42.059 0.037 0.000 1.339 359 L HN 0.418 nan 8.230 nan 0.000 0.420 360 Q N 1.926 121.751 119.800 0.041 0.000 2.390 360 Q HA 0.197 4.536 4.340 -0.001 0.000 0.249 360 Q C -1.375 174.665 176.000 0.067 0.000 0.996 360 Q CA -0.544 55.290 55.803 0.052 0.000 0.899 360 Q CB 0.830 29.581 28.738 0.021 0.000 1.216 360 Q HN 0.492 nan 8.270 nan 0.000 0.465 361 Y N 4.254 124.550 120.300 -0.006 0.000 2.442 361 Y HA 0.308 4.857 4.550 -0.001 0.000 0.330 361 Y C -0.730 175.167 175.900 -0.005 0.000 1.129 361 Y CA -0.134 57.963 58.100 -0.006 0.000 1.365 361 Y CB 0.797 39.254 38.460 -0.005 0.000 1.233 361 Y HN 0.419 nan 8.280 nan 0.000 0.529 362 V N 4.138 123.628 119.914 -0.707 0.000 2.525 362 V HA 1.036 5.155 4.120 -0.001 0.000 0.299 362 V C -0.243 175.409 176.094 -0.737 0.000 1.034 362 V CA 0.115 62.124 62.300 -0.484 0.000 0.863 362 V CB 0.874 32.546 31.823 -0.251 0.000 0.999 362 V HN 1.310 nan 8.190 nan 0.000 0.423 363 G N 2.904 111.451 108.800 -0.423 0.000 2.369 363 G HA2 0.214 4.173 3.960 -0.001 0.000 0.293 363 G HA3 0.214 4.173 3.960 -0.001 0.000 0.293 363 G C -1.335 173.637 174.900 0.120 0.000 1.301 363 G CA -0.814 44.159 45.100 -0.213 0.000 0.913 363 G HN 0.844 nan 8.290 nan 0.000 0.540 364 E N -0.480 119.813 120.200 0.154 0.000 2.343 364 E HA 0.531 4.880 4.350 -0.001 0.000 0.269 364 E C -0.158 176.567 176.600 0.208 0.000 1.047 364 E CA -0.241 56.253 56.400 0.157 0.000 0.874 364 E CB 1.667 31.417 29.700 0.083 0.000 1.033 364 E HN 0.670 nan 8.360 nan 0.000 0.409 365 I N -1.882 118.759 120.570 0.118 0.000 2.582 365 I HA 0.639 4.808 4.170 -0.001 0.000 0.292 365 I C 0.387 176.516 176.117 0.019 0.000 1.066 365 I CA -0.413 60.906 61.300 0.032 0.000 1.053 365 I CB 1.986 39.966 38.000 -0.033 0.000 1.241 365 I HN 0.605 nan 8.210 nan 0.000 0.421 366 G N 3.654 112.457 108.800 0.004 0.000 2.134 366 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.209 366 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.209 366 G C -0.051 174.861 174.900 0.021 0.000 0.993 366 G CA -0.355 44.751 45.100 0.009 0.000 0.669 366 G HN 0.744 nan 8.290 nan 0.000 0.519 367 K N 0.815 121.232 120.400 0.028 0.000 2.401 367 K HA 0.313 4.632 4.320 -0.001 0.000 0.278 367 K C 0.324 176.946 176.600 0.038 0.000 1.018 367 K CA 0.030 56.335 56.287 0.030 0.000 0.981 367 K CB 0.634 33.153 32.500 0.032 0.000 0.933 367 K HN 0.019 nan 8.250 nan 0.000 0.477 368 K N 2.880 123.300 120.400 0.034 0.000 2.201 368 K HA 0.088 4.408 4.320 -0.001 0.000 0.278 368 K C -0.356 176.286 176.600 0.071 0.000 1.027 368 K CA -0.564 55.756 56.287 0.056 0.000 0.909 368 K CB 0.642 33.167 32.500 0.041 0.000 1.062 368 K HN 0.474 nan 8.250 nan 0.000 0.465 369 Y N 2.531 122.829 120.300 -0.003 0.000 2.620 369 Y HA 0.051 4.600 4.550 -0.001 0.000 0.330 369 Y C -0.382 175.517 175.900 -0.002 0.000 1.186 369 Y CA -0.064 58.034 58.100 -0.003 0.000 1.467 369 Y CB 0.418 38.875 38.460 -0.005 0.000 1.262 369 Y HN 0.471 nan 8.280 nan 0.000 0.550 370 L N 9.776 130.692 121.223 -0.511 0.000 2.349 370 L HA 0.595 4.935 4.340 -0.001 0.000 0.278 370 L C -2.621 173.992 176.870 -0.429 0.000 0.996 370 L CA -2.303 52.358 54.840 -0.298 0.000 0.825 370 L CB 1.389 43.327 42.059 -0.202 0.000 1.243 370 L HN 0.478 nan 8.230 nan 0.000 0.412 371 P HA 0.012 nan 4.420 nan 0.000 0.264 371 P C 1.115 178.371 177.300 -0.074 0.000 1.179 371 P CA 0.386 63.491 63.100 0.009 0.000 0.763 371 P CB 0.582 32.323 31.700 0.069 0.000 0.806 372 I N 2.792 123.342 120.570 -0.032 0.000 2.335 372 I HA -0.274 3.895 4.170 -0.001 0.000 0.251 372 I C 1.971 178.071 176.117 -0.028 0.000 1.129 372 I CA 1.508 62.783 61.300 -0.041 0.000 1.402 372 I CB -0.071 37.929 38.000 0.000 0.000 1.069 372 I HN 0.451 nan 8.210 nan 0.000 0.424 373 E N 0.702 120.896 120.200 -0.010 0.000 2.347 373 E HA -0.191 4.158 4.350 -0.001 0.000 0.196 373 E C 1.747 178.337 176.600 -0.016 0.000 1.008 373 E CA 0.970 57.365 56.400 -0.008 0.000 0.852 373 E CB -0.338 29.363 29.700 0.002 0.000 0.783 373 E HN 0.555 nan 8.360 nan 0.000 0.505 374 L N 0.620 121.827 121.223 -0.026 0.000 2.607 374 L HA 0.235 4.574 4.340 -0.001 0.000 0.228 374 L C 0.949 177.794 176.870 -0.042 0.000 1.123 374 L CA -0.152 54.670 54.840 -0.029 0.000 0.890 374 L CB 0.111 42.154 42.059 -0.028 0.000 1.103 374 L HN -0.089 nan 8.230 nan 0.000 0.468 375 R N 0.975 121.444 120.500 -0.051 0.000 2.457 375 R HA 0.318 4.658 4.340 -0.001 0.000 0.284 375 R C 0.081 176.359 176.300 -0.038 0.000 1.024 375 R CA -0.742 55.324 56.100 -0.056 0.000 1.025 375 R CB 1.013 31.269 30.300 -0.074 0.000 1.063 375 R HN 0.041 nan 8.270 nan 0.000 0.493 376 R N 0.000 120.480 120.500 -0.034 0.000 2.786 376 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 376 R CA 0.000 56.085 56.100 -0.025 0.000 0.921 376 R CB 0.000 30.287 30.300 -0.022 0.000 0.687 376 R HN 0.000 nan 8.270 nan 0.000 0.535