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 1z29_1_A DATA FIRST_RESID 8 DATA SEQUENCE SRPPLEYVKG VPLIKYFAEA LGPLQSFQAR PDDLLISTYP KSGTTWVSQI DATA SEQUENCE LDMIYQGGXX XXXXXAPIFM RVPFLEFKVP GIPSGMETLK NTPAPRLLKT DATA SEQUENCE HLPLALLPQT LLDQKVKVVY VARNAKDVAV SYYHFYHMAK VYPHPGTWES DATA SEQUENCE FLEKFMAGEV SYGSWYQHVQ EWWELSRTHP VLYLFYEDMK ENPKREIQKI DATA SEQUENCE LEFVGRSLPE ETVDLMVEHT SFKEMKKNPM TNYTTVRREF MDHSISPFMR DATA SEQUENCE KGMAGDWKTT FTVAQNERFD ADYAEKMAGC SLSFRSEL 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 8 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.598 174.600 -0.003 0.000 1.055 8 S CA 0.000 58.218 58.200 0.030 0.000 1.107 8 S CB 0.000 63.221 63.200 0.035 0.000 0.593 9 R N 0.907 121.390 120.500 -0.028 0.000 3.109 9 R HA -0.141 4.202 4.340 0.006 0.000 0.241 9 R C -2.600 173.653 176.300 -0.078 0.000 0.882 9 R CA 0.651 56.716 56.100 -0.058 0.000 0.604 9 R CB -1.515 28.782 30.300 -0.005 0.000 1.040 9 R HN 0.378 nan 8.270 nan 0.000 0.480 10 P HA 0.122 nan 4.420 nan 0.000 0.275 10 P C -2.058 175.146 177.300 -0.159 0.000 1.227 10 P CA -1.087 61.916 63.100 -0.162 0.000 0.781 10 P CB 0.493 32.026 31.700 -0.279 0.000 0.906 11 P HA 0.069 nan 4.420 nan 0.000 0.270 11 P C 0.134 177.373 177.300 -0.103 0.000 1.227 11 P CA 0.081 63.142 63.100 -0.064 0.000 0.788 11 P CB 0.693 32.380 31.700 -0.021 0.000 0.926 12 L N 0.723 121.909 121.223 -0.062 0.000 2.453 12 L HA 0.248 4.592 4.340 0.006 0.000 0.261 12 L C 1.109 177.949 176.870 -0.050 0.000 1.179 12 L CA -0.103 54.671 54.840 -0.109 0.000 0.813 12 L CB 0.067 42.057 42.059 -0.115 0.000 1.110 12 L HN 0.322 nan 8.230 nan 0.000 0.466 13 E N 0.941 121.082 120.200 -0.098 0.000 2.187 13 E HA 0.311 4.665 4.350 0.006 0.000 0.268 13 E C -1.358 175.230 176.600 -0.020 0.000 0.896 13 E CA -0.626 55.771 56.400 -0.005 0.000 0.766 13 E CB 1.717 31.395 29.700 -0.038 0.000 1.142 13 E HN 0.191 nan 8.360 nan 0.000 0.408 14 Y N 0.914 121.205 120.300 -0.015 0.000 2.299 14 Y HA 0.316 4.870 4.550 0.007 0.000 0.326 14 Y C 0.296 176.204 175.900 0.014 0.000 1.164 14 Y CA -0.328 57.775 58.100 0.005 0.000 1.234 14 Y CB 1.218 39.684 38.460 0.010 0.000 1.219 14 Y HN 0.083 nan 8.280 nan 0.000 0.497 15 V N 3.821 123.811 119.914 0.127 0.000 2.567 15 V HA 0.220 4.344 4.120 0.006 0.000 0.298 15 V C -0.418 175.743 176.094 0.110 0.000 1.047 15 V CA -1.967 60.393 62.300 0.101 0.000 0.880 15 V CB 1.651 33.514 31.823 0.066 0.000 1.009 15 V HN 0.793 nan 8.190 nan 0.000 0.429 16 K N 3.479 123.943 120.400 0.106 0.000 3.012 16 K HA -0.265 4.058 4.320 0.006 0.000 0.259 16 K C 1.134 177.807 176.600 0.121 0.000 0.989 16 K CA 0.793 57.138 56.287 0.097 0.000 0.728 16 K CB -1.366 31.184 32.500 0.084 0.000 1.260 16 K HN 1.685 nan 8.250 nan 0.000 0.480 17 G N -1.445 107.457 108.800 0.170 0.000 2.179 17 G HA2 -0.309 3.655 3.960 0.006 0.000 0.260 17 G HA3 -0.309 3.655 3.960 0.006 0.000 0.260 17 G C 0.109 175.152 174.900 0.238 0.000 0.977 17 G CA 0.122 45.359 45.100 0.227 0.000 0.641 17 G HN 0.254 nan 8.290 nan 0.000 0.533 18 V N 3.218 123.212 119.914 0.133 0.000 2.347 18 V HA 0.496 4.620 4.120 0.006 0.000 0.280 18 V C -1.654 174.304 176.094 -0.227 0.000 1.021 18 V CA -1.645 60.664 62.300 0.014 0.000 0.847 18 V CB 1.779 33.657 31.823 0.093 0.000 0.990 18 V HN 0.211 nan 8.190 nan 0.000 0.444 19 P HA 0.442 nan 4.420 nan 0.000 0.281 19 P C -1.083 175.998 177.300 -0.366 0.000 1.252 19 P CA -0.048 62.587 63.100 -0.775 0.000 0.778 19 P CB 1.402 32.514 31.700 -0.980 0.000 0.895 20 L N 2.427 123.458 121.223 -0.321 0.000 2.491 20 L HA 0.494 4.838 4.340 0.006 0.000 0.254 20 L C 0.552 177.222 176.870 -0.335 0.000 1.048 20 L CA -1.474 53.161 54.840 -0.341 0.000 0.855 20 L CB 1.509 43.405 42.059 -0.272 0.000 1.466 20 L HN 0.212 nan 8.230 nan 0.000 0.409 21 I N 1.677 121.961 120.570 -0.477 0.000 2.752 21 I HA -0.111 4.063 4.170 0.006 0.000 0.289 21 I C 1.549 177.420 176.117 -0.410 0.000 1.197 21 I CA 0.435 61.373 61.300 -0.604 0.000 1.432 21 I CB 0.523 37.828 38.000 -1.157 0.000 1.359 21 I HN 0.723 nan 8.210 nan 0.000 0.571 22 K N 6.045 126.169 120.400 -0.461 0.000 2.052 22 K HA -0.261 4.063 4.320 0.006 0.000 0.215 22 K C 1.746 178.215 176.600 -0.218 0.000 1.053 22 K CA 2.259 58.318 56.287 -0.379 0.000 0.934 22 K CB -0.197 31.969 32.500 -0.555 0.000 0.717 22 K HN 0.622 nan 8.250 nan 0.000 0.450 23 Y N -0.793 119.466 120.300 -0.069 0.000 2.145 23 Y HA -0.216 4.338 4.550 0.006 0.000 0.286 23 Y C 2.258 178.241 175.900 0.139 0.000 1.145 23 Y CA 0.615 58.725 58.100 0.017 0.000 1.148 23 Y CB -0.323 38.146 38.460 0.015 0.000 0.981 23 Y HN 0.038 nan 8.280 nan 0.000 0.507 24 F N -0.170 119.750 119.950 -0.050 0.000 2.269 24 F HA -0.139 4.392 4.527 0.007 0.000 0.301 24 F C 2.358 178.117 175.800 -0.068 0.000 1.082 24 F CA 0.363 58.308 58.000 -0.092 0.000 1.360 24 F CB -1.280 37.650 39.000 -0.116 0.000 1.041 24 F HN 0.031 nan 8.300 nan 0.000 0.512 25 A N 0.103 122.992 122.820 0.115 0.000 1.897 25 A HA -0.149 4.175 4.320 0.006 0.000 0.215 25 A C 2.138 179.753 177.584 0.052 0.000 1.181 25 A CA 1.384 53.450 52.037 0.049 0.000 0.620 25 A CB -0.635 18.362 19.000 -0.006 0.000 0.821 25 A HN 0.399 nan 8.150 nan 0.000 0.443 26 E N 0.097 120.332 120.200 0.059 0.000 2.106 26 E HA -0.045 4.308 4.350 0.006 0.000 0.192 26 E C 2.033 178.654 176.600 0.035 0.000 0.984 26 E CA 0.835 57.266 56.400 0.051 0.000 0.806 26 E CB -0.289 29.454 29.700 0.071 0.000 0.750 26 E HN 0.585 nan 8.360 nan 0.000 0.458 27 A N 1.042 123.877 122.820 0.025 0.000 2.216 27 A HA -0.067 4.256 4.320 0.006 0.000 0.214 27 A C 2.032 179.614 177.584 -0.004 0.000 1.160 27 A CA 0.609 52.632 52.037 -0.023 0.000 0.725 27 A CB -0.450 18.482 19.000 -0.113 0.000 0.784 27 A HN 0.143 nan 8.150 nan 0.000 0.472 28 L N -1.157 120.082 121.223 0.027 0.000 2.156 28 L HA -0.062 4.281 4.340 0.006 0.000 0.208 28 L C 2.757 179.656 176.870 0.048 0.000 1.095 28 L CA 0.812 55.678 54.840 0.044 0.000 0.770 28 L CB -0.670 41.426 42.059 0.061 0.000 0.914 28 L HN 0.485 nan 8.230 nan 0.000 0.439 29 G N 1.085 109.909 108.800 0.041 0.000 2.484 29 G HA2 -0.196 3.768 3.960 0.006 0.000 0.215 29 G HA3 -0.196 3.768 3.960 0.006 0.000 0.215 29 G C -0.693 174.234 174.900 0.046 0.000 1.219 29 G CA 0.626 45.751 45.100 0.042 0.000 0.791 29 G HN 0.288 nan 8.290 nan 0.000 0.550 30 P HA -0.040 nan 4.420 nan 0.000 0.222 30 P C 1.783 179.124 177.300 0.069 0.000 1.142 30 P CA 0.524 63.651 63.100 0.044 0.000 0.788 30 P CB -0.044 31.672 31.700 0.026 0.000 0.767 31 L N -0.862 120.401 121.223 0.067 0.000 2.313 31 L HA -0.113 4.231 4.340 0.006 0.000 0.214 31 L C 2.185 179.145 176.870 0.150 0.000 1.119 31 L CA 1.163 56.061 54.840 0.096 0.000 0.809 31 L CB -0.350 41.744 42.059 0.058 0.000 0.933 31 L HN 0.036 nan 8.230 nan 0.000 0.449 32 Q N -1.318 118.552 119.800 0.117 0.000 2.444 32 Q HA -0.023 4.320 4.340 0.006 0.000 0.206 32 Q C 1.567 177.635 176.000 0.113 0.000 0.948 32 Q CA 0.735 56.610 55.803 0.119 0.000 0.946 32 Q CB 0.300 29.088 28.738 0.083 0.000 1.027 32 Q HN 0.152 nan 8.270 nan 0.000 0.513 33 S N -0.173 115.599 115.700 0.120 0.000 2.458 33 S HA 0.113 4.587 4.470 0.006 0.000 0.223 33 S C 0.093 174.754 174.600 0.101 0.000 1.019 33 S CA -0.409 57.845 58.200 0.089 0.000 0.937 33 S CB -0.227 63.020 63.200 0.077 0.000 0.788 33 S HN 0.592 nan 8.310 nan 0.000 0.511 34 F N 3.804 123.776 119.950 0.036 0.000 2.604 34 F HA 0.062 4.591 4.527 0.003 0.000 0.393 34 F C 0.436 176.262 175.800 0.043 0.000 1.043 34 F CA 0.256 58.281 58.000 0.041 0.000 1.227 34 F CB 0.334 39.364 39.000 0.051 0.000 1.016 34 F HN -0.009 nan 8.300 nan 0.000 0.556 35 Q N 5.456 124.712 119.800 -0.907 0.000 2.325 35 Q HA 0.561 4.904 4.340 0.006 0.000 0.270 35 Q C -0.888 174.520 176.000 -0.987 0.000 1.020 35 Q CA -0.771 54.618 55.803 -0.689 0.000 0.785 35 Q CB 1.788 30.338 28.738 -0.313 0.000 1.259 35 Q HN 0.855 nan 8.270 nan 0.000 0.452 36 A N 4.005 126.435 122.820 -0.649 0.000 2.316 36 A HA 0.641 4.964 4.320 0.006 0.000 0.284 36 A C -0.142 177.373 177.584 -0.116 0.000 1.115 36 A CA -0.325 51.538 52.037 -0.289 0.000 0.812 36 A CB 0.605 19.640 19.000 0.057 0.000 1.064 36 A HN 0.726 nan 8.150 nan 0.000 0.489 37 R N 1.763 122.247 120.500 -0.027 0.000 2.643 37 R HA 0.379 4.723 4.340 0.006 0.000 0.272 37 R C -2.008 174.312 176.300 0.034 0.000 0.995 37 R CA -1.735 54.364 56.100 -0.002 0.000 1.032 37 R CB 0.655 30.963 30.300 0.013 0.000 1.126 37 R HN 0.407 nan 8.270 nan 0.000 0.505 38 P HA -0.137 nan 4.420 nan 0.000 0.220 38 P C 0.015 177.339 177.300 0.039 0.000 1.148 38 P CA 1.150 64.266 63.100 0.028 0.000 0.803 38 P CB 0.187 31.893 31.700 0.009 0.000 0.782 39 D N -2.333 118.095 120.400 0.047 0.000 2.342 39 D HA 0.009 4.653 4.640 0.006 0.000 0.221 39 D C 0.023 176.382 176.300 0.098 0.000 1.101 39 D CA -0.012 54.025 54.000 0.063 0.000 0.837 39 D CB -0.721 40.114 40.800 0.057 0.000 0.938 39 D HN 0.057 nan 8.370 nan 0.000 0.508 40 D N 0.785 121.246 120.400 0.102 0.000 2.368 40 D HA 0.136 4.780 4.640 0.006 0.000 0.240 40 D C -0.108 176.265 176.300 0.122 0.000 1.169 40 D CA -0.132 53.940 54.000 0.119 0.000 0.906 40 D CB 1.442 42.337 40.800 0.159 0.000 1.187 40 D HN 0.057 nan 8.370 nan 0.000 0.435 41 L N 2.831 124.108 121.223 0.090 0.000 2.372 41 L HA 0.344 4.688 4.340 0.006 0.000 0.274 41 L C -1.569 175.343 176.870 0.070 0.000 0.988 41 L CA -0.763 54.133 54.840 0.093 0.000 0.833 41 L CB 1.343 43.420 42.059 0.030 0.000 1.236 41 L HN 0.201 nan 8.230 nan 0.000 0.410 42 L N 6.455 127.753 121.223 0.125 0.000 2.272 42 L HA 0.529 4.872 4.340 0.006 0.000 0.289 42 L C -0.536 176.357 176.870 0.038 0.000 1.032 42 L CA -0.035 54.860 54.840 0.091 0.000 0.810 42 L CB 1.141 43.296 42.059 0.161 0.000 1.205 42 L HN 0.495 nan 8.230 nan 0.000 0.422 43 I N 4.362 124.901 120.570 -0.052 0.000 2.304 43 I HA 0.285 4.459 4.170 0.006 0.000 0.291 43 I C 0.060 176.043 176.117 -0.223 0.000 1.018 43 I CA -0.122 61.101 61.300 -0.128 0.000 1.260 43 I CB 1.260 39.170 38.000 -0.151 0.000 1.390 43 I HN 0.642 nan 8.210 nan 0.000 0.475 44 S N 5.171 120.691 115.700 -0.300 0.000 2.502 44 S HA 0.824 5.298 4.470 0.006 0.000 0.304 44 S C -0.452 173.722 174.600 -0.709 0.000 1.097 44 S CA -0.309 57.599 58.200 -0.486 0.000 1.045 44 S CB 1.294 64.029 63.200 -0.776 0.000 1.019 44 S HN 0.767 nan 8.310 nan 0.000 0.481 45 T N 1.944 116.152 114.554 -0.577 0.000 2.830 45 T HA 0.423 4.777 4.350 0.006 0.000 0.322 45 T C -1.365 173.124 174.700 -0.353 0.000 1.501 45 T CA -0.682 61.024 62.100 -0.657 0.000 1.036 45 T CB 0.575 69.194 68.868 -0.417 0.000 1.379 45 T HN 0.596 nan 8.240 nan 0.000 0.493 46 Y N 2.227 122.133 120.300 -0.656 0.000 2.301 46 Y HA 0.527 5.081 4.550 0.006 0.000 0.328 46 Y C -2.493 173.077 175.900 -0.550 0.000 1.242 46 Y CA -1.794 55.831 58.100 -0.792 0.000 1.323 46 Y CB 0.906 39.031 38.460 -0.558 0.000 1.266 46 Y HN 0.495 nan 8.280 nan 0.000 0.527 47 P HA -0.092 nan 4.420 nan 0.000 0.266 47 P C -1.016 175.889 177.300 -0.658 0.000 1.186 47 P CA 0.809 63.195 63.100 -1.190 0.000 0.767 47 P CB 0.306 31.192 31.700 -1.355 0.000 0.820 48 K N -0.116 119.955 120.400 -0.549 0.000 3.096 48 K HA -0.137 4.187 4.320 0.006 0.000 0.266 48 K C 0.065 176.524 176.600 -0.235 0.000 1.043 48 K CA 0.726 56.773 56.287 -0.400 0.000 0.758 48 K CB -3.019 29.237 32.500 -0.407 0.000 1.260 48 K HN 0.417 nan 8.250 nan 0.000 0.481 49 S N -1.056 114.561 115.700 -0.139 0.000 2.603 49 S HA 0.371 4.844 4.470 0.006 0.000 0.232 49 S C 1.148 175.842 174.600 0.156 0.000 1.016 49 S CA 0.214 58.390 58.200 -0.041 0.000 0.976 49 S CB 1.282 64.467 63.200 -0.025 0.000 0.921 49 S HN 0.804 nan 8.310 nan 0.000 0.516 50 G N 1.314 110.241 108.800 0.212 0.000 2.151 50 G HA2 -0.214 3.750 3.960 0.006 0.000 0.140 50 G HA3 -0.214 3.750 3.960 0.006 0.000 0.140 50 G C 0.641 175.679 174.900 0.231 0.000 1.020 50 G CA 0.222 45.580 45.100 0.431 0.000 0.688 50 G HN 0.366 nan 8.290 nan 0.000 0.500 51 T N 0.736 115.358 114.554 0.113 0.000 2.652 51 T HA -0.147 4.207 4.350 0.006 0.000 0.267 51 T C 2.500 177.267 174.700 0.113 0.000 1.039 51 T CA 2.347 64.467 62.100 0.034 0.000 1.153 51 T CB -0.483 68.388 68.868 0.005 0.000 0.863 51 T HN 0.389 nan 8.240 nan 0.000 0.428 52 T N 0.537 115.234 114.554 0.239 0.000 2.821 52 T HA -0.100 4.254 4.350 0.006 0.000 0.267 52 T C 1.470 176.375 174.700 0.343 0.000 1.046 52 T CA 0.951 63.233 62.100 0.304 0.000 1.139 52 T CB -0.313 68.838 68.868 0.471 0.000 0.871 52 T HN 0.447 nan 8.240 nan 0.000 0.454 53 W N 1.597 122.984 121.300 0.146 0.000 2.353 53 W HA -0.037 4.624 4.660 0.002 0.000 0.319 53 W C 2.303 178.858 176.519 0.060 0.000 1.207 53 W CA 0.024 57.437 57.345 0.113 0.000 1.291 53 W CB -1.112 28.413 29.460 0.108 0.000 1.159 53 W HN 0.051 nan 8.180 nan 0.000 0.478 54 V N 0.675 120.650 119.914 0.102 0.000 2.626 54 V HA -0.220 3.904 4.120 0.006 0.000 0.252 54 V C 2.360 178.451 176.094 -0.004 0.000 1.067 54 V CA 2.402 64.654 62.300 -0.081 0.000 1.081 54 V CB -0.645 31.090 31.823 -0.146 0.000 0.686 54 V HN 0.140 nan 8.190 nan 0.000 0.468 55 S N -0.452 115.273 115.700 0.041 0.000 2.368 55 S HA -0.224 4.249 4.470 0.006 0.000 0.224 55 S C 1.847 176.471 174.600 0.040 0.000 1.029 55 S CA 1.696 59.904 58.200 0.014 0.000 0.988 55 S CB -0.269 62.941 63.200 0.016 0.000 0.838 55 S HN 0.685 nan 8.310 nan 0.000 0.462 56 Q N 1.393 121.257 119.800 0.106 0.000 2.084 56 Q HA 0.030 4.374 4.340 0.006 0.000 0.202 56 Q C 1.849 177.912 176.000 0.106 0.000 0.978 56 Q CA 1.462 57.331 55.803 0.109 0.000 0.844 56 Q CB -0.483 28.356 28.738 0.169 0.000 0.898 56 Q HN 0.558 nan 8.270 nan 0.000 0.426 57 I N -0.251 120.389 120.570 0.116 0.000 2.142 57 I HA -0.301 3.873 4.170 0.006 0.000 0.240 57 I C 2.110 178.278 176.117 0.086 0.000 1.078 57 I CA 1.119 62.473 61.300 0.089 0.000 1.343 57 I CB -0.297 37.715 38.000 0.020 0.000 1.046 57 I HN 0.245 nan 8.210 nan 0.000 0.405 58 L N 0.210 121.471 121.223 0.063 0.000 2.083 58 L HA -0.254 4.090 4.340 0.006 0.000 0.209 58 L C 2.198 179.135 176.870 0.112 0.000 1.083 58 L CA 1.304 56.200 54.840 0.093 0.000 0.752 58 L CB -0.517 41.535 42.059 -0.012 0.000 0.899 58 L HN 0.280 nan 8.230 nan 0.000 0.433 59 D N -0.232 120.193 120.400 0.041 0.000 2.117 59 D HA -0.181 4.463 4.640 0.006 0.000 0.198 59 D C 2.311 178.676 176.300 0.109 0.000 0.982 59 D CA 1.297 55.323 54.000 0.043 0.000 0.828 59 D CB 0.085 40.885 40.800 0.000 0.000 0.967 59 D HN 0.157 nan 8.370 nan 0.000 0.464 60 M N -0.356 119.303 119.600 0.099 0.000 2.086 60 M HA -0.115 4.369 4.480 0.006 0.000 0.261 60 M C 2.308 178.677 176.300 0.115 0.000 1.067 60 M CA 1.066 56.423 55.300 0.094 0.000 1.116 60 M CB -0.198 32.458 32.600 0.093 0.000 1.348 60 M HN 0.068 nan 8.290 nan 0.000 0.407 61 I N -0.968 119.691 120.570 0.148 0.000 2.151 61 I HA -0.336 3.838 4.170 0.006 0.000 0.243 61 I C 2.076 178.259 176.117 0.111 0.000 1.080 61 I CA 1.651 63.032 61.300 0.134 0.000 1.339 61 I CB -0.535 37.573 38.000 0.180 0.000 1.039 61 I HN 0.234 nan 8.210 nan 0.000 0.409 62 Y N 0.629 120.939 120.300 0.018 0.000 2.574 62 Y HA -0.151 4.401 4.550 0.004 0.000 0.294 62 Y C 2.064 177.969 175.900 0.007 0.000 1.142 62 Y CA 0.770 58.878 58.100 0.012 0.000 1.314 62 Y CB -0.204 38.263 38.460 0.013 0.000 0.991 62 Y HN 0.282 nan 8.280 nan 0.000 0.555 63 Q N -0.878 118.995 119.800 0.122 0.000 2.198 63 Q HA 0.285 4.629 4.340 0.006 0.000 0.209 63 Q C 1.597 177.617 176.000 0.033 0.000 0.848 63 Q CA 0.577 56.419 55.803 0.065 0.000 0.974 63 Q CB 0.589 29.360 28.738 0.055 0.000 1.115 63 Q HN 0.484 nan 8.270 nan 0.000 0.494 64 G N 0.237 109.050 108.800 0.021 0.000 2.148 64 G HA2 -0.129 3.835 3.960 0.006 0.000 0.254 64 G HA3 -0.129 3.835 3.960 0.006 0.000 0.254 64 G C 0.513 175.427 174.900 0.024 0.000 0.981 64 G CA 0.366 45.471 45.100 0.008 0.000 0.670 64 G HN 0.871 nan 8.290 nan 0.000 0.528 74 P HA 0.207 nan 4.420 nan 0.000 0.270 74 P C 0.940 177.825 177.300 -0.693 0.000 1.223 74 P CA -0.184 62.491 63.100 -0.708 0.000 0.785 74 P CB 0.605 31.544 31.700 -1.268 0.000 0.923 75 I N 1.456 121.686 120.570 -0.566 0.000 2.248 75 I HA -0.287 3.887 4.170 0.006 0.000 0.248 75 I C 1.835 177.803 176.117 -0.249 0.000 1.107 75 I CA 1.671 62.791 61.300 -0.300 0.000 1.373 75 I CB -0.821 37.103 38.000 -0.127 0.000 1.055 75 I HN 0.287 nan 8.210 nan 0.000 0.418 76 F N -1.648 118.128 119.950 -0.291 0.000 2.699 76 F HA 0.009 4.543 4.527 0.011 0.000 0.298 76 F C 1.813 177.510 175.800 -0.171 0.000 1.154 76 F CA 0.345 58.210 58.000 -0.224 0.000 1.457 76 F CB -1.258 37.577 39.000 -0.275 0.000 1.106 76 F HN 0.016 nan 8.300 nan 0.000 0.585 77 M N 0.457 119.881 119.600 -0.293 0.000 2.552 77 M HA 0.153 4.636 4.480 0.006 0.000 0.264 77 M C 2.026 178.252 176.300 -0.122 0.000 1.159 77 M CA 0.880 56.072 55.300 -0.180 0.000 1.176 77 M CB -0.909 31.545 32.600 -0.243 0.000 1.327 77 M HN 0.145 nan 8.290 nan 0.000 0.481 78 R N -0.011 120.398 120.500 -0.151 0.000 2.153 78 R HA 0.097 4.440 4.340 0.006 0.000 0.218 78 R C 0.218 176.473 176.300 -0.075 0.000 1.072 78 R CA 0.558 56.597 56.100 -0.102 0.000 0.990 78 R CB 0.146 30.380 30.300 -0.111 0.000 0.889 78 R HN 0.084 nan 8.270 nan 0.000 0.452 79 V N 2.799 122.672 119.914 -0.069 0.000 2.315 79 V HA 0.237 4.361 4.120 0.006 0.000 0.265 79 V C -2.402 173.684 176.094 -0.014 0.000 1.019 79 V CA -2.123 60.146 62.300 -0.053 0.000 0.824 79 V CB 1.029 32.812 31.823 -0.066 0.000 1.072 79 V HN -0.045 nan 8.190 nan 0.000 0.448 80 P HA -0.081 nan 4.420 nan 0.000 0.263 80 P C -0.431 176.934 177.300 0.108 0.000 1.168 80 P CA 0.525 63.657 63.100 0.054 0.000 0.759 80 P CB 0.257 31.986 31.700 0.047 0.000 0.782 81 F N 4.634 124.553 119.950 -0.053 0.000 2.335 81 F HA 0.115 4.646 4.527 0.007 0.000 0.365 81 F C 1.163 176.939 175.800 -0.040 0.000 1.122 81 F CA -1.174 56.796 58.000 -0.050 0.000 1.151 81 F CB 0.448 39.424 39.000 -0.040 0.000 1.282 81 F HN 0.157 nan 8.300 nan 0.000 0.513 82 L N 4.134 125.506 121.223 0.249 0.000 2.026 82 L HA -0.315 4.029 4.340 0.006 0.000 0.231 82 L C 1.696 178.492 176.870 -0.122 0.000 1.095 82 L CA 2.266 57.093 54.840 -0.022 0.000 0.810 82 L CB -0.316 41.702 42.059 -0.069 0.000 0.909 82 L HN 0.601 nan 8.230 nan 0.000 0.444 83 E N -1.663 118.423 120.200 -0.190 0.000 2.437 83 E HA 0.052 4.406 4.350 0.006 0.000 0.189 83 E C 0.132 176.218 176.600 -0.856 0.000 1.054 83 E CA -0.300 55.888 56.400 -0.353 0.000 0.874 83 E CB -0.428 29.190 29.700 -0.137 0.000 1.011 83 E HN 0.255 nan 8.360 nan 0.000 0.474 84 F N 2.477 121.737 119.950 -1.151 0.000 2.602 84 F HA 0.260 4.792 4.527 0.009 0.000 0.367 84 F C 0.145 175.570 175.800 -0.625 0.000 1.126 84 F CA 0.066 57.308 58.000 -1.263 0.000 1.321 84 F CB 0.460 39.015 39.000 -0.741 0.000 1.094 84 F HN -0.224 nan 8.300 nan 0.000 0.594 85 K N 4.345 123.791 120.400 -1.591 0.000 2.594 85 K HA 0.669 4.992 4.320 0.006 0.000 0.262 85 K C -2.233 173.928 176.600 -0.732 0.000 0.954 85 K CA 0.042 55.758 56.287 -0.952 0.000 0.917 85 K CB 0.950 33.226 32.500 -0.373 0.000 1.343 85 K HN 0.889 nan 8.250 nan 0.000 0.428 86 V N 4.172 123.662 119.914 -0.707 0.000 2.924 86 V HA 0.527 4.651 4.120 0.006 0.000 0.300 86 V C -2.156 173.660 176.094 -0.464 0.000 1.227 86 V CA -1.876 60.098 62.300 -0.543 0.000 0.954 86 V CB 1.990 33.704 31.823 -0.183 0.000 1.055 86 V HN 0.524 nan 8.190 nan 0.000 0.429 87 P HA -0.228 nan 4.420 nan 0.000 0.229 87 P C 1.174 178.359 177.300 -0.191 0.000 1.147 87 P CA 2.899 65.793 63.100 -0.343 0.000 0.949 87 P CB 0.260 31.790 31.700 -0.283 0.000 0.786 88 G N -2.165 106.540 108.800 -0.158 0.000 4.044 88 G HA2 0.474 4.438 3.960 0.006 0.000 0.297 88 G HA3 0.474 4.438 3.960 0.006 0.000 0.297 88 G C -0.118 174.720 174.900 -0.104 0.000 1.101 88 G CA -0.091 44.944 45.100 -0.108 0.000 0.884 88 G HN 0.158 nan 8.290 nan 0.000 0.538 89 I N 0.787 121.294 120.570 -0.105 0.000 2.656 89 I HA 0.303 4.476 4.170 0.006 0.000 0.292 89 I C -2.388 173.752 176.117 0.039 0.000 1.144 89 I CA -2.313 58.981 61.300 -0.010 0.000 1.038 89 I CB 2.884 40.924 38.000 0.068 0.000 1.244 89 I HN -0.110 nan 8.210 nan 0.000 0.420 90 P HA -0.025 nan 4.420 nan 0.000 0.262 90 P C 0.116 177.521 177.300 0.175 0.000 1.182 90 P CA 0.260 63.419 63.100 0.098 0.000 0.761 90 P CB 0.623 32.377 31.700 0.090 0.000 0.795 91 S N 2.382 118.113 115.700 0.051 0.000 2.559 91 S HA 0.061 4.534 4.470 0.006 0.000 0.282 91 S C 1.922 176.616 174.600 0.157 0.000 1.336 91 S CA 0.333 58.545 58.200 0.019 0.000 1.037 91 S CB 0.047 63.225 63.200 -0.037 0.000 0.853 91 S HN 0.585 nan 8.310 nan 0.000 0.523 92 G N 2.532 111.429 108.800 0.161 0.000 2.442 92 G HA2 -0.164 3.800 3.960 0.006 0.000 0.219 92 G HA3 -0.164 3.800 3.960 0.006 0.000 0.219 92 G C 1.383 176.328 174.900 0.075 0.000 1.141 92 G CA 0.791 45.986 45.100 0.159 0.000 0.763 92 G HN 0.722 nan 8.290 nan 0.000 0.554 93 M N 0.069 119.694 119.600 0.041 0.000 2.419 93 M HA 0.052 4.536 4.480 0.006 0.000 0.264 93 M C 2.338 178.688 176.300 0.082 0.000 1.082 93 M CA 0.749 56.090 55.300 0.068 0.000 1.119 93 M CB -0.249 32.396 32.600 0.075 0.000 1.398 93 M HN 0.396 nan 8.290 nan 0.000 0.453 94 E N -0.235 120.006 120.200 0.068 0.000 2.006 94 E HA -0.144 4.210 4.350 0.006 0.000 0.192 94 E C 1.740 178.379 176.600 0.065 0.000 0.993 94 E CA 1.725 58.161 56.400 0.060 0.000 0.808 94 E CB -0.166 29.565 29.700 0.053 0.000 0.764 94 E HN 0.382 nan 8.360 nan 0.000 0.449 95 T N 1.608 116.207 114.554 0.075 0.000 2.869 95 T HA -0.170 4.184 4.350 0.006 0.000 0.270 95 T C 1.701 176.436 174.700 0.057 0.000 1.082 95 T CA 0.811 62.948 62.100 0.061 0.000 1.123 95 T CB -0.129 68.779 68.868 0.068 0.000 0.856 95 T HN 0.020 nan 8.240 nan 0.000 0.499 96 L N 0.597 121.866 121.223 0.076 0.000 2.558 96 L HA 0.228 4.572 4.340 0.006 0.000 0.225 96 L C 2.178 179.105 176.870 0.095 0.000 1.128 96 L CA 0.933 55.829 54.840 0.094 0.000 0.868 96 L CB -0.256 41.884 42.059 0.135 0.000 1.006 96 L HN 0.093 nan 8.230 nan 0.000 0.454 97 K N -0.636 119.810 120.400 0.076 0.000 2.031 97 K HA -0.121 4.202 4.320 0.006 0.000 0.205 97 K C 1.247 177.874 176.600 0.044 0.000 1.049 97 K CA 1.221 57.545 56.287 0.061 0.000 0.939 97 K CB -0.180 32.351 32.500 0.051 0.000 0.717 97 K HN 0.301 nan 8.250 nan 0.000 0.438 98 N N 1.388 120.110 118.700 0.037 0.000 2.416 98 N HA -0.003 4.740 4.740 0.006 0.000 0.215 98 N C -0.857 174.668 175.510 0.025 0.000 1.208 98 N CA 0.406 53.471 53.050 0.025 0.000 0.834 98 N CB 0.313 38.810 38.487 0.016 0.000 1.072 98 N HN 0.163 nan 8.380 nan 0.000 0.472 99 T N 2.661 117.237 114.554 0.037 0.000 2.788 99 T HA 0.302 4.655 4.350 0.006 0.000 0.296 99 T C -2.194 172.531 174.700 0.041 0.000 1.009 99 T CA -1.098 61.025 62.100 0.039 0.000 0.949 99 T CB 2.114 71.014 68.868 0.053 0.000 0.946 99 T HN 0.135 nan 8.240 nan 0.000 0.453 100 P HA 0.496 nan 4.420 nan 0.000 0.277 100 P C -0.686 176.642 177.300 0.047 0.000 1.240 100 P CA -0.615 62.506 63.100 0.035 0.000 0.798 100 P CB 0.814 32.532 31.700 0.029 0.000 0.979 101 A N 4.034 126.882 122.820 0.047 0.000 2.407 101 A HA 0.484 4.808 4.320 0.006 0.000 0.248 101 A C -1.713 175.914 177.584 0.073 0.000 1.082 101 A CA -0.988 51.085 52.037 0.060 0.000 0.785 101 A CB -1.025 18.004 19.000 0.047 0.000 1.020 101 A HN 0.501 nan 8.150 nan 0.000 0.489 102 P HA 0.360 nan 4.420 nan 0.000 0.285 102 P C -0.968 176.405 177.300 0.122 0.000 1.259 102 P CA -0.284 62.904 63.100 0.147 0.000 0.794 102 P CB 0.854 32.698 31.700 0.240 0.000 0.940 103 R N 2.312 122.861 120.500 0.081 0.000 2.312 103 R HA 0.521 4.864 4.340 0.006 0.000 0.311 103 R C -0.152 176.124 176.300 -0.039 0.000 1.004 103 R CA -0.838 55.282 56.100 0.033 0.000 0.902 103 R CB 1.015 31.362 30.300 0.079 0.000 1.073 103 R HN 0.476 nan 8.270 nan 0.000 0.457 104 L N 5.090 126.239 121.223 -0.124 0.000 2.272 104 L HA 0.439 4.782 4.340 0.006 0.000 0.289 104 L C -0.361 176.461 176.870 -0.081 0.000 1.032 104 L CA -0.474 54.254 54.840 -0.186 0.000 0.810 104 L CB 0.738 42.614 42.059 -0.304 0.000 1.205 104 L HN 0.375 nan 8.230 nan 0.000 0.422 105 L N 3.812 125.007 121.223 -0.046 0.000 2.322 105 L HA 0.628 4.972 4.340 0.006 0.000 0.269 105 L C -0.250 176.576 176.870 -0.073 0.000 1.012 105 L CA -0.774 54.047 54.840 -0.031 0.000 0.815 105 L CB 2.098 44.160 42.059 0.005 0.000 1.295 105 L HN 0.521 nan 8.230 nan 0.000 0.438 106 K N 0.840 121.186 120.400 -0.090 0.000 2.378 106 K HA 0.684 5.007 4.320 0.006 0.000 0.252 106 K C -1.396 175.093 176.600 -0.186 0.000 0.931 106 K CA -0.222 55.940 56.287 -0.207 0.000 0.794 106 K CB 2.391 34.708 32.500 -0.306 0.000 1.181 106 K HN 0.653 nan 8.250 nan 0.000 0.425 107 T N 1.308 115.678 114.554 -0.308 0.000 2.840 107 T HA 0.345 4.698 4.350 0.006 0.000 0.317 107 T C -0.906 173.568 174.700 -0.376 0.000 1.401 107 T CA -0.512 61.490 62.100 -0.164 0.000 1.028 107 T CB 0.987 69.879 68.868 0.039 0.000 1.317 107 T HN 0.745 nan 8.240 nan 0.000 0.495 108 H N 2.255 121.290 119.070 -0.060 0.000 3.078 108 H HA 0.363 4.923 4.556 0.007 0.000 0.263 108 H C 0.240 175.585 175.328 0.028 0.000 1.177 108 H CA -0.095 55.750 56.048 -0.338 0.000 1.128 108 H CB 0.407 29.500 29.762 -1.115 0.000 1.623 108 H HN 0.334 nan 8.280 nan 0.000 0.592 109 L N 3.173 124.628 121.223 0.386 0.000 2.499 109 L HA 0.113 4.456 4.340 0.006 0.000 0.273 109 L C -1.983 175.221 176.870 0.556 0.000 1.195 109 L CA -1.481 53.682 54.840 0.539 0.000 0.882 109 L CB 0.220 42.534 42.059 0.424 0.000 1.133 109 L HN -0.151 nan 8.230 nan 0.000 0.483 110 P HA 0.044 nan 4.420 nan 0.000 0.272 110 P C 0.829 178.253 177.300 0.207 0.000 1.230 110 P CA -0.343 62.948 63.100 0.319 0.000 0.788 110 P CB 0.611 32.492 31.700 0.301 0.000 0.949 111 L N 0.922 122.126 121.223 -0.031 0.000 2.261 111 L HA -0.222 4.122 4.340 0.006 0.000 0.216 111 L C 2.081 178.911 176.870 -0.067 0.000 1.114 111 L CA 1.601 56.319 54.840 -0.204 0.000 0.777 111 L CB -0.766 41.015 42.059 -0.463 0.000 0.910 111 L HN 0.447 nan 8.230 nan 0.000 0.440 112 A N -0.436 122.387 122.820 0.006 0.000 2.119 112 A HA 0.021 4.345 4.320 0.006 0.000 0.216 112 A C 1.965 179.590 177.584 0.068 0.000 1.152 112 A CA 0.861 52.917 52.037 0.030 0.000 0.708 112 A CB -0.168 18.861 19.000 0.049 0.000 0.805 112 A HN 0.448 nan 8.150 nan 0.000 0.460 113 L N -1.117 120.172 121.223 0.110 0.000 2.766 113 L HA 0.296 4.639 4.340 0.006 0.000 0.242 113 L C 0.235 177.192 176.870 0.144 0.000 1.136 113 L CA -0.436 54.484 54.840 0.134 0.000 0.933 113 L CB 0.070 42.236 42.059 0.179 0.000 1.241 113 L HN 0.243 nan 8.230 nan 0.000 0.522 114 L N 2.637 123.943 121.223 0.138 0.000 2.462 114 L HA 0.244 4.587 4.340 0.006 0.000 0.272 114 L C -2.003 174.943 176.870 0.127 0.000 1.166 114 L CA -1.208 53.724 54.840 0.153 0.000 0.880 114 L CB 0.019 42.163 42.059 0.142 0.000 1.142 114 L HN -0.190 nan 8.230 nan 0.000 0.473 115 P HA -0.025 nan 4.420 nan 0.000 0.258 115 P C 0.042 177.440 177.300 0.164 0.000 1.187 115 P CA 0.199 63.408 63.100 0.182 0.000 0.767 115 P CB 0.623 32.494 31.700 0.286 0.000 0.770 116 Q N 3.253 123.123 119.800 0.118 0.000 2.173 116 Q HA -0.236 4.108 4.340 0.006 0.000 0.208 116 Q C 2.012 178.074 176.000 0.104 0.000 0.989 116 Q CA 2.501 58.357 55.803 0.087 0.000 0.872 116 Q CB -1.048 27.728 28.738 0.063 0.000 0.909 116 Q HN 0.473 nan 8.270 nan 0.000 0.420 117 T N -0.758 113.868 114.554 0.120 0.000 2.760 117 T HA -0.179 4.175 4.350 0.006 0.000 0.269 117 T C 1.552 176.335 174.700 0.138 0.000 1.047 117 T CA 1.544 63.703 62.100 0.098 0.000 1.139 117 T CB -0.215 68.682 68.868 0.047 0.000 0.855 117 T HN 0.374 nan 8.240 nan 0.000 0.471 118 L N -0.066 121.283 121.223 0.209 0.000 2.093 118 L HA 0.017 4.361 4.340 0.006 0.000 0.208 118 L C 2.602 179.618 176.870 0.244 0.000 1.085 118 L CA 1.053 56.039 54.840 0.243 0.000 0.755 118 L CB -0.388 41.834 42.059 0.270 0.000 0.904 118 L HN 0.315 nan 8.230 nan 0.000 0.435 119 L N -0.904 120.434 121.223 0.191 0.000 2.095 119 L HA -0.136 4.208 4.340 0.006 0.000 0.204 119 L C 2.152 179.145 176.870 0.205 0.000 1.080 119 L CA 0.772 55.757 54.840 0.240 0.000 0.759 119 L CB -0.583 41.529 42.059 0.088 0.000 0.914 119 L HN 0.222 nan 8.230 nan 0.000 0.439 120 D N -0.154 120.318 120.400 0.122 0.000 2.178 120 D HA -0.167 4.476 4.640 0.006 0.000 0.201 120 D C 2.067 178.404 176.300 0.061 0.000 0.980 120 D CA 1.027 55.072 54.000 0.075 0.000 0.842 120 D CB -0.060 40.771 40.800 0.051 0.000 0.948 120 D HN 0.307 nan 8.370 nan 0.000 0.472 121 Q N 0.146 119.994 119.800 0.080 0.000 2.403 121 Q HA 0.034 4.378 4.340 0.006 0.000 0.203 121 Q C 0.266 176.293 176.000 0.045 0.000 0.932 121 Q CA 0.102 55.938 55.803 0.054 0.000 0.945 121 Q CB 0.536 29.308 28.738 0.056 0.000 1.045 121 Q HN 0.104 nan 8.270 nan 0.000 0.511 122 K N -0.154 120.278 120.400 0.055 0.000 3.129 122 K HA -0.125 4.199 4.320 0.006 0.000 0.273 122 K C -0.502 176.092 176.600 -0.011 0.000 1.123 122 K CA 0.211 56.437 56.287 -0.103 0.000 0.800 122 K CB -2.614 29.799 32.500 -0.145 0.000 1.238 122 K HN 0.102 nan 8.250 nan 0.000 0.492 123 V N 1.541 121.565 119.914 0.183 0.000 2.617 123 V HA -0.093 4.031 4.120 0.006 0.000 0.304 123 V C 1.393 177.668 176.094 0.301 0.000 1.040 123 V CA 0.432 62.861 62.300 0.216 0.000 1.149 123 V CB 0.308 32.280 31.823 0.248 0.000 0.914 123 V HN 0.142 nan 8.190 nan 0.000 0.487 124 K N 3.515 124.042 120.400 0.210 0.000 2.451 124 K HA 0.264 4.588 4.320 0.006 0.000 0.280 124 K C -0.579 176.263 176.600 0.404 0.000 1.020 124 K CA -0.084 56.377 56.287 0.290 0.000 1.008 124 K CB 0.723 33.275 32.500 0.086 0.000 0.917 124 K HN 0.472 nan 8.250 nan 0.000 0.478 125 V N 3.958 124.178 119.914 0.511 0.000 2.495 125 V HA 0.211 4.334 4.120 0.006 0.000 0.298 125 V C -0.403 175.842 176.094 0.252 0.000 1.031 125 V CA -0.921 61.600 62.300 0.368 0.000 0.871 125 V CB 1.933 33.990 31.823 0.389 0.000 0.988 125 V HN 0.418 nan 8.190 nan 0.000 0.432 126 V N 5.698 125.696 119.914 0.140 0.000 2.334 126 V HA 0.379 4.503 4.120 0.006 0.000 0.281 126 V C -0.824 175.232 176.094 -0.063 0.000 1.016 126 V CA -0.602 61.696 62.300 -0.004 0.000 0.832 126 V CB 1.086 32.915 31.823 0.011 0.000 0.999 126 V HN 0.773 nan 8.190 nan 0.000 0.439 127 Y N 4.960 125.117 120.300 -0.240 0.000 2.387 127 Y HA 0.736 5.289 4.550 0.006 0.000 0.336 127 Y C -0.403 175.216 175.900 -0.468 0.000 1.067 127 Y CA -0.590 57.278 58.100 -0.386 0.000 1.114 127 Y CB 1.925 40.129 38.460 -0.426 0.000 1.208 127 Y HN 0.379 nan 8.280 nan 0.000 0.458 128 V N 4.973 124.360 119.914 -0.879 0.000 2.531 128 V HA 0.822 4.945 4.120 0.006 0.000 0.301 128 V C -0.573 175.165 176.094 -0.594 0.000 1.034 128 V CA -0.763 61.200 62.300 -0.562 0.000 0.865 128 V CB 1.137 32.780 31.823 -0.301 0.000 0.995 128 V HN 0.935 nan 8.190 nan 0.000 0.424 129 A N 4.749 127.409 122.820 -0.266 0.000 2.355 129 A HA 0.961 5.285 4.320 0.006 0.000 0.324 129 A C -0.437 177.449 177.584 0.503 0.000 1.117 129 A CA -0.786 51.366 52.037 0.192 0.000 0.785 129 A CB 1.695 20.988 19.000 0.488 0.000 1.254 129 A HN 0.842 nan 8.150 nan 0.000 0.453 130 R N 0.663 121.505 120.500 0.571 0.000 2.795 130 R HA 0.353 4.696 4.340 0.006 0.000 0.275 130 R C -0.570 175.911 176.300 0.302 0.000 0.981 130 R CA -0.645 55.722 56.100 0.445 0.000 0.917 130 R CB 1.218 31.573 30.300 0.090 0.000 1.202 130 R HN 0.997 nan 8.270 nan 0.000 0.469 131 N N 1.835 120.634 118.700 0.165 0.000 2.412 131 N HA -0.017 4.727 4.740 0.006 0.000 0.254 131 N C 0.718 175.893 175.510 -0.558 0.000 1.232 131 N CA 0.674 53.602 53.050 -0.203 0.000 0.880 131 N CB 1.467 39.903 38.487 -0.085 0.000 1.076 131 N HN 0.660 nan 8.380 nan 0.000 0.458 132 A N 3.182 125.364 122.820 -1.063 0.000 1.940 132 A HA -0.233 4.090 4.320 0.006 0.000 0.219 132 A C 1.922 178.967 177.584 -0.898 0.000 1.176 132 A CA 1.463 52.684 52.037 -1.360 0.000 0.631 132 A CB -0.584 17.518 19.000 -1.496 0.000 0.814 132 A HN 0.857 nan 8.150 nan 0.000 0.446 133 K N -0.532 119.260 120.400 -1.014 0.000 2.025 133 K HA -0.121 4.203 4.320 0.006 0.000 0.207 133 K C 1.520 177.818 176.600 -0.504 0.000 1.049 133 K CA 1.375 56.989 56.287 -1.120 0.000 0.933 133 K CB -0.230 30.934 32.500 -2.227 0.000 0.714 133 K HN 0.367 nan 8.250 nan 0.000 0.438 134 D N 0.532 120.697 120.400 -0.392 0.000 2.178 134 D HA -0.104 4.539 4.640 0.006 0.000 0.202 134 D C 1.938 178.118 176.300 -0.201 0.000 0.974 134 D CA 0.781 54.691 54.000 -0.151 0.000 0.841 134 D CB 0.019 40.753 40.800 -0.111 0.000 0.953 134 D HN -0.071 nan 8.370 nan 0.000 0.478 135 V N 1.463 121.207 119.914 -0.284 0.000 2.307 135 V HA -0.238 3.886 4.120 0.006 0.000 0.245 135 V C 2.570 178.618 176.094 -0.077 0.000 1.045 135 V CA 1.759 63.960 62.300 -0.164 0.000 1.024 135 V CB -0.700 31.061 31.823 -0.104 0.000 0.651 135 V HN 0.161 nan 8.190 nan 0.000 0.449 136 A N -0.142 122.446 122.820 -0.386 0.000 1.865 136 A HA -0.205 4.119 4.320 0.006 0.000 0.217 136 A C 2.391 180.111 177.584 0.226 0.000 1.191 136 A CA 2.391 54.197 52.037 -0.385 0.000 0.623 136 A CB -0.864 17.679 19.000 -0.762 0.000 0.826 136 A HN 0.333 nan 8.150 nan 0.000 0.444 137 V N -0.431 119.563 119.914 0.134 0.000 2.343 137 V HA -0.218 3.906 4.120 0.006 0.000 0.247 137 V C 2.809 179.031 176.094 0.212 0.000 1.051 137 V CA 2.367 64.702 62.300 0.058 0.000 1.036 137 V CB -0.790 30.996 31.823 -0.061 0.000 0.654 137 V HN 0.670 nan 8.190 nan 0.000 0.451 138 S N -1.463 114.299 115.700 0.103 0.000 2.383 138 S HA -0.195 4.278 4.470 0.006 0.000 0.227 138 S C 2.029 176.725 174.600 0.161 0.000 1.026 138 S CA 1.243 59.476 58.200 0.055 0.000 0.981 138 S CB -0.361 62.767 63.200 -0.120 0.000 0.818 138 S HN 0.624 nan 8.310 nan 0.000 0.472 139 Y N 0.699 121.043 120.300 0.072 0.000 2.314 139 Y HA -0.001 4.553 4.550 0.008 0.000 0.293 139 Y C 2.003 177.814 175.900 -0.148 0.000 1.129 139 Y CA 0.644 58.823 58.100 0.131 0.000 1.201 139 Y CB -1.139 37.561 38.460 0.400 0.000 0.999 139 Y HN 0.509 nan 8.280 nan 0.000 0.541 140 Y N 0.074 120.121 120.300 -0.422 0.000 2.200 140 Y HA -0.220 4.333 4.550 0.006 0.000 0.290 140 Y C 2.265 177.854 175.900 -0.519 0.000 1.137 140 Y CA 2.353 59.798 58.100 -1.091 0.000 1.163 140 Y CB -0.731 37.306 38.460 -0.705 0.000 0.988 140 Y HN 0.183 nan 8.280 nan 0.000 0.518 141 H N -2.056 116.871 119.070 -0.238 0.000 2.428 141 H HA -0.073 4.486 4.556 0.006 0.000 0.296 141 H C 1.736 177.016 175.328 -0.080 0.000 1.062 141 H CA 1.654 57.584 56.048 -0.197 0.000 1.350 141 H CB -0.419 29.285 29.762 -0.096 0.000 1.403 141 H HN 0.381 nan 8.280 nan 0.000 0.533 142 F N -0.160 119.743 119.950 -0.077 0.000 2.206 142 F HA -0.168 4.363 4.527 0.007 0.000 0.298 142 F C 1.634 177.331 175.800 -0.173 0.000 1.090 142 F CA 0.883 58.838 58.000 -0.076 0.000 1.323 142 F CB -0.515 38.482 39.000 -0.004 0.000 1.028 142 F HN 0.075 nan 8.300 nan 0.000 0.492 143 Y N -0.056 119.924 120.300 -0.532 0.000 2.256 143 Y HA -0.264 4.289 4.550 0.006 0.000 0.288 143 Y C 2.679 178.225 175.900 -0.590 0.000 1.155 143 Y CA 2.205 59.846 58.100 -0.766 0.000 1.203 143 Y CB -0.952 37.024 38.460 -0.807 0.000 0.980 143 Y HN 0.216 nan 8.280 nan 0.000 0.530 144 H N -1.451 117.381 119.070 -0.398 0.000 2.326 144 H HA -0.174 4.385 4.556 0.006 0.000 0.301 144 H C 2.137 177.307 175.328 -0.263 0.000 1.081 144 H CA 2.004 57.823 56.048 -0.381 0.000 1.334 144 H CB -0.081 29.424 29.762 -0.428 0.000 1.385 144 H HN 0.402 nan 8.280 nan 0.000 0.504 145 M N -0.226 119.307 119.600 -0.112 0.000 2.236 145 M HA 0.197 4.681 4.480 0.006 0.000 0.266 145 M C 1.144 177.286 176.300 -0.263 0.000 1.070 145 M CA 1.151 56.361 55.300 -0.150 0.000 1.137 145 M CB 0.198 32.727 32.600 -0.118 0.000 1.378 145 M HN 0.008 nan 8.290 nan 0.000 0.426 146 A N 1.451 124.013 122.820 -0.429 0.000 2.376 146 A HA 0.334 4.658 4.320 0.006 0.000 0.298 146 A C 0.506 177.910 177.584 -0.300 0.000 1.271 146 A CA -0.558 51.180 52.037 -0.499 0.000 0.926 146 A CB -0.213 18.329 19.000 -0.764 0.000 1.141 146 A HN 0.539 nan 8.150 nan 0.000 0.539 147 K N 2.005 122.239 120.400 -0.277 0.000 2.555 147 K HA -0.019 4.305 4.320 0.006 0.000 0.193 147 K C 1.320 177.820 176.600 -0.167 0.000 1.032 147 K CA 0.962 57.151 56.287 -0.164 0.000 1.004 147 K CB -0.077 32.378 32.500 -0.076 0.000 0.804 147 K HN 0.730 nan 8.250 nan 0.000 0.496 148 V N -2.406 117.332 119.914 -0.293 0.000 3.541 148 V HA 0.039 4.162 4.120 0.006 0.000 0.267 148 V C 0.404 176.206 176.094 -0.486 0.000 1.213 148 V CA 0.042 62.161 62.300 -0.302 0.000 1.149 148 V CB -0.829 30.805 31.823 -0.316 0.000 0.822 148 V HN 0.011 nan 8.190 nan 0.000 0.462 149 Y N 2.430 122.463 120.300 -0.446 0.000 2.352 149 Y HA 0.606 5.159 4.550 0.005 0.000 0.326 149 Y C -1.975 173.663 175.900 -0.436 0.000 1.166 149 Y CA -2.943 54.789 58.100 -0.613 0.000 1.182 149 Y CB 1.004 38.818 38.460 -1.076 0.000 1.216 149 Y HN 0.043 nan 8.280 nan 0.000 0.474 150 P HA -0.102 nan 4.420 nan 0.000 0.269 150 P C -0.488 176.836 177.300 0.040 0.000 1.215 150 P CA 0.102 63.187 63.100 -0.025 0.000 0.780 150 P CB 0.639 32.361 31.700 0.037 0.000 0.898 151 H N 4.550 123.616 119.070 -0.006 0.000 3.034 151 H HA 0.006 4.566 4.556 0.007 0.000 0.324 151 H C -1.022 174.340 175.328 0.057 0.000 1.015 151 H CA -0.769 55.267 56.048 -0.021 0.000 1.429 151 H CB 0.523 30.273 29.762 -0.019 0.000 1.429 151 H HN 0.302 nan 8.280 nan 0.000 0.585 152 P HA -0.041 nan 4.420 nan 0.000 0.218 152 P C 0.765 178.162 177.300 0.161 0.000 1.149 152 P CA 1.474 64.565 63.100 -0.015 0.000 0.817 152 P CB 0.530 31.953 31.700 -0.460 0.000 0.785 153 G N -0.238 108.719 108.800 0.263 0.000 2.484 153 G HA2 -0.159 3.804 3.960 0.006 0.000 0.225 153 G HA3 -0.159 3.804 3.960 0.006 0.000 0.225 153 G C -0.143 174.959 174.900 0.337 0.000 1.250 153 G CA 0.030 45.337 45.100 0.344 0.000 0.926 153 G HN 0.580 nan 8.290 nan 0.000 0.581 154 T N -1.421 113.265 114.554 0.221 0.000 2.849 154 T HA 0.405 4.759 4.350 0.006 0.000 0.284 154 T C 1.295 176.014 174.700 0.032 0.000 1.004 154 T CA 0.698 62.911 62.100 0.188 0.000 1.021 154 T CB 1.460 70.378 68.868 0.083 0.000 1.013 154 T HN 1.355 nan 8.240 nan 0.000 0.527 155 W N 1.668 122.752 121.300 -0.360 0.000 2.358 155 W HA -0.180 4.483 4.660 0.006 0.000 0.303 155 W C 1.265 177.539 176.519 -0.408 0.000 1.208 155 W CA 1.695 58.510 57.345 -0.883 0.000 1.274 155 W CB -0.308 28.615 29.460 -0.894 0.000 1.138 155 W HN 0.855 nan 8.180 nan 0.000 0.515 156 E N 0.964 120.854 120.200 -0.516 0.000 2.070 156 E HA -0.261 4.093 4.350 0.006 0.000 0.197 156 E C 2.462 178.805 176.600 -0.429 0.000 1.004 156 E CA 2.947 59.043 56.400 -0.506 0.000 0.805 156 E CB -0.808 28.768 29.700 -0.206 0.000 0.744 156 E HN 0.311 nan 8.360 nan 0.000 0.451 157 S N -0.106 115.441 115.700 -0.255 0.000 2.387 157 S HA -0.116 4.358 4.470 0.006 0.000 0.226 157 S C 1.985 176.460 174.600 -0.207 0.000 1.026 157 S CA 0.557 58.655 58.200 -0.171 0.000 0.972 157 S CB -0.538 62.629 63.200 -0.056 0.000 0.814 157 S HN 0.300 nan 8.310 nan 0.000 0.477 158 F N 2.240 121.962 119.950 -0.379 0.000 2.134 158 F HA 0.099 4.629 4.527 0.006 0.000 0.299 158 F C 2.086 177.611 175.800 -0.459 0.000 1.097 158 F CA 1.065 58.841 58.000 -0.374 0.000 1.264 158 F CB -0.328 38.482 39.000 -0.318 0.000 1.001 158 F HN 0.181 nan 8.300 nan 0.000 0.479 159 L N 0.077 120.858 121.223 -0.736 0.000 2.042 159 L HA -0.247 4.096 4.340 0.006 0.000 0.210 159 L C 2.306 178.963 176.870 -0.354 0.000 1.076 159 L CA 2.043 56.421 54.840 -0.770 0.000 0.749 159 L CB -0.482 40.880 42.059 -1.161 0.000 0.893 159 L HN 0.185 nan 8.230 nan 0.000 0.432 160 E N 0.320 120.324 120.200 -0.327 0.000 2.072 160 E HA -0.211 4.143 4.350 0.006 0.000 0.191 160 E C 2.153 178.655 176.600 -0.164 0.000 0.985 160 E CA 1.367 57.657 56.400 -0.182 0.000 0.801 160 E CB 0.047 29.650 29.700 -0.162 0.000 0.750 160 E HN 0.305 nan 8.360 nan 0.000 0.452 161 K N -0.763 119.479 120.400 -0.262 0.000 2.097 161 K HA -0.140 4.183 4.320 0.006 0.000 0.206 161 K C 2.072 178.506 176.600 -0.276 0.000 1.049 161 K CA 1.188 57.314 56.287 -0.268 0.000 0.933 161 K CB -0.304 31.978 32.500 -0.363 0.000 0.717 161 K HN 0.169 nan 8.250 nan 0.000 0.442 162 F N 1.518 121.143 119.950 -0.542 0.000 2.186 162 F HA -0.106 4.424 4.527 0.005 0.000 0.299 162 F C 2.036 177.818 175.800 -0.030 0.000 1.090 162 F CA 1.322 59.116 58.000 -0.343 0.000 1.307 162 F CB -0.058 38.709 39.000 -0.389 0.000 1.019 162 F HN -0.087 nan 8.300 nan 0.000 0.489 163 M N -0.375 119.364 119.600 0.231 0.000 2.296 163 M HA -0.061 4.423 4.480 0.006 0.000 0.265 163 M C 1.907 178.271 176.300 0.108 0.000 1.064 163 M CA 1.349 56.800 55.300 0.253 0.000 1.109 163 M CB -0.416 32.258 32.600 0.124 0.000 1.396 163 M HN 0.257 nan 8.290 nan 0.000 0.430 164 A N -0.295 122.532 122.820 0.012 0.000 2.337 164 A HA 0.438 4.762 4.320 0.006 0.000 0.227 164 A C 1.523 179.116 177.584 0.015 0.000 1.259 164 A CA 0.508 52.545 52.037 -0.000 0.000 0.870 164 A CB -0.785 18.203 19.000 -0.020 0.000 0.927 164 A HN 0.613 nan 8.150 nan 0.000 0.497 165 G N -0.086 108.703 108.800 -0.018 0.000 2.187 165 G HA2 -0.295 3.669 3.960 0.006 0.000 0.261 165 G HA3 -0.295 3.669 3.960 0.006 0.000 0.261 165 G C 0.139 175.046 174.900 0.011 0.000 1.000 165 G CA 0.650 45.747 45.100 -0.005 0.000 0.718 165 G HN 0.662 nan 8.290 nan 0.000 0.519 166 E N -0.055 120.129 120.200 -0.026 0.000 2.354 166 E HA 0.397 4.751 4.350 0.006 0.000 0.260 166 E C 0.748 177.323 176.600 -0.042 0.000 1.405 166 E CA 0.215 56.620 56.400 0.008 0.000 1.728 166 E CB 0.261 29.976 29.700 0.025 0.000 1.471 166 E HN 0.743 nan 8.360 nan 0.000 0.441 167 V N -3.612 116.285 119.914 -0.029 0.000 3.167 167 V HA 0.472 4.596 4.120 0.006 0.000 0.310 167 V C 0.124 176.309 176.094 0.152 0.000 1.207 167 V CA -1.310 61.015 62.300 0.041 0.000 1.059 167 V CB 1.797 33.554 31.823 -0.111 0.000 1.079 167 V HN 0.028 nan 8.190 nan 0.000 0.446 168 S N 0.835 116.710 115.700 0.292 0.000 2.544 168 S HA 0.362 4.835 4.470 0.006 0.000 0.290 168 S C -0.075 174.723 174.600 0.329 0.000 1.276 168 S CA 0.953 59.279 58.200 0.210 0.000 1.075 168 S CB -1.148 62.255 63.200 0.338 0.000 0.849 168 S HN 1.366 nan 8.310 nan 0.000 0.494 169 Y N 1.467 121.877 120.300 0.184 0.000 4.950 169 Y HA -0.207 4.347 4.550 0.007 0.000 0.263 169 Y C 1.074 177.146 175.900 0.287 0.000 0.909 169 Y CA 1.498 59.726 58.100 0.213 0.000 1.862 169 Y CB -1.919 36.608 38.460 0.111 0.000 1.328 169 Y HN 1.449 nan 8.280 nan 0.000 0.547 170 G N 0.139 109.126 108.800 0.310 0.000 2.598 170 G HA2 -0.206 3.758 3.960 0.006 0.000 0.244 170 G HA3 -0.206 3.758 3.960 0.006 0.000 0.244 170 G C 0.065 175.173 174.900 0.346 0.000 1.302 170 G CA -0.008 45.254 45.100 0.271 0.000 0.903 170 G HN 1.264 nan 8.290 nan 0.000 0.575 171 S N -0.390 115.457 115.700 0.244 0.000 2.537 171 S HA 0.220 4.694 4.470 0.006 0.000 0.286 171 S C 0.992 175.620 174.600 0.045 0.000 1.299 171 S CA 1.027 59.316 58.200 0.148 0.000 1.067 171 S CB 0.257 63.582 63.200 0.209 0.000 0.864 171 S HN 1.248 nan 8.310 nan 0.000 0.494 172 W N 5.907 126.805 121.300 -0.670 0.000 2.418 172 W HA -0.066 4.597 4.660 0.005 0.000 0.292 172 W C 0.927 177.140 176.519 -0.510 0.000 1.213 172 W CA 1.078 57.721 57.345 -1.170 0.000 1.283 172 W CB -0.424 28.217 29.460 -1.366 0.000 1.119 172 W HN 0.955 nan 8.180 nan 0.000 0.542 173 Y N 0.798 121.136 120.300 0.063 0.000 2.128 173 Y HA -0.325 4.229 4.550 0.007 0.000 0.284 173 Y C 2.813 178.615 175.900 -0.164 0.000 1.154 173 Y CA 2.320 60.384 58.100 -0.060 0.000 1.149 173 Y CB -1.461 37.036 38.460 0.062 0.000 0.976 173 Y HN 0.139 nan 8.280 nan 0.000 0.505 174 Q N -0.972 118.896 119.800 0.113 0.000 2.123 174 Q HA -0.224 4.120 4.340 0.006 0.000 0.199 174 Q C 2.259 178.323 176.000 0.107 0.000 0.966 174 Q CA 1.207 57.068 55.803 0.097 0.000 0.845 174 Q CB -0.282 28.532 28.738 0.127 0.000 0.907 174 Q HN 0.569 nan 8.270 nan 0.000 0.439 175 H N 0.400 119.490 119.070 0.033 0.000 2.290 175 H HA -0.136 4.424 4.556 0.005 0.000 0.298 175 H C 2.103 177.546 175.328 0.191 0.000 1.087 175 H CA 2.226 58.395 56.048 0.201 0.000 1.291 175 H CB -0.134 29.785 29.762 0.261 0.000 1.369 175 H HN 0.320 nan 8.280 nan 0.000 0.492 176 V N -0.717 119.223 119.914 0.042 0.000 2.759 176 V HA -0.151 3.973 4.120 0.006 0.000 0.256 176 V C 2.086 178.309 176.094 0.215 0.000 1.080 176 V CA 1.577 63.953 62.300 0.127 0.000 1.101 176 V CB -0.466 31.223 31.823 -0.224 0.000 0.698 176 V HN 0.304 nan 8.190 nan 0.000 0.477 177 Q N 0.926 120.785 119.800 0.098 0.000 2.089 177 Q HA -0.111 4.232 4.340 0.006 0.000 0.195 177 Q C 2.398 178.490 176.000 0.153 0.000 0.963 177 Q CA 1.595 57.480 55.803 0.136 0.000 0.834 177 Q CB -0.154 28.623 28.738 0.065 0.000 0.906 177 Q HN 0.952 nan 8.270 nan 0.000 0.452 178 E N -0.031 120.213 120.200 0.074 0.000 2.051 178 E HA -0.221 4.133 4.350 0.006 0.000 0.192 178 E C 1.514 178.035 176.600 -0.131 0.000 0.991 178 E CA 1.161 57.525 56.400 -0.059 0.000 0.799 178 E CB -0.492 29.117 29.700 -0.152 0.000 0.748 178 E HN 0.375 nan 8.360 nan 0.000 0.449 179 W N 0.768 121.989 121.300 -0.132 0.000 2.402 179 W HA -0.014 4.650 4.660 0.007 0.000 0.286 179 W C 2.219 178.692 176.519 -0.076 0.000 1.221 179 W CA 0.636 57.846 57.345 -0.225 0.000 1.257 179 W CB -0.464 28.591 29.460 -0.675 0.000 1.120 179 W HN 0.280 nan 8.180 nan 0.000 0.551 180 W N 1.686 123.012 121.300 0.044 0.000 2.381 180 W HA -0.172 4.491 4.660 0.005 0.000 0.301 180 W C 1.318 177.753 176.519 -0.141 0.000 1.205 180 W CA 1.861 59.087 57.345 -0.198 0.000 1.285 180 W CB -0.344 28.921 29.460 -0.325 0.000 1.133 180 W HN 0.007 nan 8.180 nan 0.000 0.521 181 E N 0.669 120.820 120.200 -0.082 0.000 2.106 181 E HA -0.248 4.106 4.350 0.006 0.000 0.192 181 E C 2.119 178.598 176.600 -0.202 0.000 0.984 181 E CA 1.305 57.600 56.400 -0.175 0.000 0.806 181 E CB -0.608 29.058 29.700 -0.057 0.000 0.750 181 E HN 0.177 nan 8.360 nan 0.000 0.458 182 L N 1.291 122.405 121.223 -0.182 0.000 2.079 182 L HA -0.197 4.147 4.340 0.006 0.000 0.210 182 L C 2.365 179.172 176.870 -0.105 0.000 1.081 182 L CA 1.862 56.593 54.840 -0.180 0.000 0.752 182 L CB -0.588 41.285 42.059 -0.310 0.000 0.896 182 L HN 0.001 nan 8.230 nan 0.000 0.433 183 S N -0.728 114.890 115.700 -0.137 0.000 2.462 183 S HA -0.224 4.250 4.470 0.006 0.000 0.243 183 S C 2.057 176.556 174.600 -0.168 0.000 1.003 183 S CA 1.283 59.403 58.200 -0.135 0.000 0.970 183 S CB -0.413 62.617 63.200 -0.284 0.000 0.762 183 S HN 0.632 nan 8.310 nan 0.000 0.510 184 R N -0.009 120.372 120.500 -0.198 0.000 2.161 184 R HA 0.045 4.388 4.340 0.006 0.000 0.213 184 R C 1.750 178.006 176.300 -0.073 0.000 1.055 184 R CA 1.492 57.497 56.100 -0.159 0.000 0.996 184 R CB -0.197 30.001 30.300 -0.169 0.000 0.901 184 R HN 0.662 nan 8.270 nan 0.000 0.456 185 T N -2.979 111.555 114.554 -0.033 0.000 3.231 185 T HA 0.147 4.501 4.350 0.006 0.000 0.292 185 T C -0.244 174.497 174.700 0.069 0.000 1.001 185 T CA -0.486 61.615 62.100 0.003 0.000 0.920 185 T CB 0.233 69.097 68.868 -0.006 0.000 1.140 185 T HN 0.072 nan 8.240 nan 0.000 0.525 186 H N 1.542 120.600 119.070 -0.020 0.000 2.974 186 H HA 0.376 4.935 4.556 0.005 0.000 0.366 186 H C -3.180 172.191 175.328 0.072 0.000 1.155 186 H CA -1.608 54.453 56.048 0.023 0.000 1.186 186 H CB 2.964 32.733 29.762 0.013 0.000 1.799 186 H HN -0.061 nan 8.280 nan 0.000 0.541 187 P HA 0.051 nan 4.420 nan 0.000 0.263 187 P C -0.802 176.782 177.300 0.473 0.000 1.247 187 P CA 0.064 63.314 63.100 0.250 0.000 0.876 187 P CB 0.327 32.103 31.700 0.128 0.000 0.928 188 V N 5.532 125.640 119.914 0.322 0.000 2.623 188 V HA 0.222 4.346 4.120 0.006 0.000 0.304 188 V C -0.112 175.909 176.094 -0.121 0.000 1.054 188 V CA -0.809 61.605 62.300 0.191 0.000 0.882 188 V CB 2.293 34.249 31.823 0.222 0.000 1.002 188 V HN 0.328 nan 8.190 nan 0.000 0.424 189 L N 5.643 126.580 121.223 -0.477 0.000 2.264 189 L HA 0.501 4.845 4.340 0.006 0.000 0.287 189 L C -0.960 175.819 176.870 -0.151 0.000 1.039 189 L CA -0.078 54.405 54.840 -0.596 0.000 0.829 189 L CB 0.478 41.805 42.059 -1.220 0.000 1.211 189 L HN 0.659 nan 8.230 nan 0.000 0.427 190 Y N 5.672 125.904 120.300 -0.113 0.000 2.425 190 Y HA 0.541 5.095 4.550 0.007 0.000 0.347 190 Y C -0.668 175.169 175.900 -0.105 0.000 0.976 190 Y CA -0.244 57.850 58.100 -0.009 0.000 1.190 190 Y CB 0.604 39.132 38.460 0.114 0.000 1.136 190 Y HN 0.564 nan 8.280 nan 0.000 0.517 191 L N 5.370 126.491 121.223 -0.171 0.000 2.313 191 L HA 0.555 4.899 4.340 0.006 0.000 0.268 191 L C -1.213 175.436 176.870 -0.368 0.000 1.010 191 L CA -1.035 53.713 54.840 -0.153 0.000 0.814 191 L CB 1.558 43.537 42.059 -0.133 0.000 1.304 191 L HN 0.450 nan 8.230 nan 0.000 0.441 192 F N -0.575 119.440 119.950 0.109 0.000 2.482 192 F HA 0.234 4.765 4.527 0.007 0.000 0.331 192 F C 0.627 176.521 175.800 0.156 0.000 1.115 192 F CA -0.508 57.597 58.000 0.176 0.000 0.955 192 F CB 1.243 40.344 39.000 0.168 0.000 1.136 192 F HN 0.331 nan 8.300 nan 0.000 0.452 193 Y N 1.820 122.273 120.300 0.255 0.000 2.139 193 Y HA -0.310 4.244 4.550 0.007 0.000 0.282 193 Y C 1.889 177.949 175.900 0.266 0.000 1.179 193 Y CA 2.217 60.450 58.100 0.222 0.000 1.161 193 Y CB 0.116 38.730 38.460 0.256 0.000 0.970 193 Y HN 0.636 nan 8.280 nan 0.000 0.511 194 E N 0.273 120.758 120.200 0.476 0.000 2.077 194 E HA -0.178 4.176 4.350 0.006 0.000 0.193 194 E C 1.749 178.455 176.600 0.177 0.000 0.989 194 E CA 1.581 58.174 56.400 0.322 0.000 0.800 194 E CB -0.374 29.512 29.700 0.310 0.000 0.746 194 E HN 0.546 nan 8.360 nan 0.000 0.452 195 D N -0.145 120.364 120.400 0.182 0.000 2.117 195 D HA -0.137 4.506 4.640 0.006 0.000 0.197 195 D C 1.793 178.117 176.300 0.040 0.000 0.987 195 D CA 1.056 55.123 54.000 0.111 0.000 0.829 195 D CB -0.208 40.685 40.800 0.154 0.000 0.961 195 D HN 0.214 nan 8.370 nan 0.000 0.460 196 M N -0.024 119.546 119.600 -0.050 0.000 2.213 196 M HA -0.120 4.364 4.480 0.006 0.000 0.263 196 M C 1.990 178.334 176.300 0.074 0.000 1.062 196 M CA 0.990 56.158 55.300 -0.220 0.000 1.105 196 M CB 0.011 32.121 32.600 -0.817 0.000 1.385 196 M HN -0.152 nan 8.290 nan 0.000 0.417 197 K N 0.576 121.062 120.400 0.145 0.000 2.007 197 K HA -0.133 4.191 4.320 0.006 0.000 0.206 197 K C 1.801 178.476 176.600 0.125 0.000 1.047 197 K CA 1.465 57.868 56.287 0.193 0.000 0.937 197 K CB -0.373 32.187 32.500 0.100 0.000 0.718 197 K HN 0.421 nan 8.250 nan 0.000 0.438 198 E N 0.379 120.634 120.200 0.092 0.000 2.038 198 E HA -0.184 4.170 4.350 0.006 0.000 0.195 198 E C 0.221 176.858 176.600 0.062 0.000 1.000 198 E CA 1.121 57.562 56.400 0.068 0.000 0.803 198 E CB 0.110 29.846 29.700 0.060 0.000 0.750 198 E HN 0.007 nan 8.360 nan 0.000 0.448 199 N N -0.608 118.127 118.700 0.059 0.000 2.707 199 N HA 0.136 4.880 4.740 0.006 0.000 0.249 199 N C -2.328 173.207 175.510 0.043 0.000 1.299 199 N CA -1.722 51.358 53.050 0.050 0.000 0.769 199 N CB 1.443 39.953 38.487 0.038 0.000 1.236 199 N HN -0.060 nan 8.380 nan 0.000 0.524 200 P HA -0.234 nan 4.420 nan 0.000 0.216 200 P C 1.218 178.534 177.300 0.026 0.000 1.153 200 P CA 1.261 64.396 63.100 0.058 0.000 0.858 200 P CB 0.635 32.437 31.700 0.169 0.000 0.789 201 K N 0.407 120.831 120.400 0.040 0.000 2.032 201 K HA -0.192 4.132 4.320 0.006 0.000 0.209 201 K C 2.529 179.142 176.600 0.021 0.000 1.048 201 K CA 1.298 57.604 56.287 0.031 0.000 0.927 201 K CB -0.340 32.179 32.500 0.032 0.000 0.712 201 K HN -0.151 nan 8.250 nan 0.000 0.441 202 R N 0.422 120.935 120.500 0.022 0.000 2.091 202 R HA -0.152 4.191 4.340 0.006 0.000 0.238 202 R C 1.721 178.030 176.300 0.014 0.000 1.136 202 R CA 1.884 57.997 56.100 0.022 0.000 0.959 202 R CB -0.054 30.262 30.300 0.027 0.000 0.856 202 R HN 0.258 nan 8.270 nan 0.000 0.437 203 E N 0.443 120.638 120.200 -0.008 0.000 2.152 203 E HA -0.113 4.240 4.350 0.006 0.000 0.192 203 E C 2.062 178.639 176.600 -0.039 0.000 0.983 203 E CA 0.826 57.205 56.400 -0.036 0.000 0.818 203 E CB -0.079 29.559 29.700 -0.102 0.000 0.758 203 E HN 0.503 nan 8.360 nan 0.000 0.467 204 I N 1.046 121.598 120.570 -0.029 0.000 2.353 204 I HA -0.227 3.947 4.170 0.006 0.000 0.248 204 I C 2.436 178.567 176.117 0.025 0.000 1.119 204 I CA 0.810 62.105 61.300 -0.008 0.000 1.417 204 I CB -0.173 37.832 38.000 0.008 0.000 1.078 204 I HN 0.028 nan 8.210 nan 0.000 0.421 205 Q N 1.120 120.937 119.800 0.028 0.000 2.124 205 Q HA -0.192 4.151 4.340 0.006 0.000 0.202 205 Q C 2.134 178.167 176.000 0.054 0.000 0.977 205 Q CA 1.362 57.189 55.803 0.039 0.000 0.850 205 Q CB -0.169 28.590 28.738 0.034 0.000 0.901 205 Q HN 0.539 nan 8.270 nan 0.000 0.429 206 K N 0.129 120.559 120.400 0.050 0.000 2.097 206 K HA -0.052 4.272 4.320 0.006 0.000 0.205 206 K C 2.177 178.843 176.600 0.110 0.000 1.050 206 K CA 0.822 57.150 56.287 0.069 0.000 0.938 206 K CB -0.066 32.460 32.500 0.043 0.000 0.718 206 K HN 0.220 nan 8.250 nan 0.000 0.442 207 I N 1.183 121.807 120.570 0.090 0.000 2.252 207 I HA -0.255 3.919 4.170 0.006 0.000 0.245 207 I C 2.255 178.483 176.117 0.185 0.000 1.102 207 I CA 0.976 62.366 61.300 0.150 0.000 1.385 207 I CB -0.268 37.785 38.000 0.088 0.000 1.064 207 I HN 0.071 nan 8.210 nan 0.000 0.414 208 L N 0.568 121.859 121.223 0.115 0.000 1.989 208 L HA -0.253 4.091 4.340 0.006 0.000 0.211 208 L C 2.679 179.598 176.870 0.081 0.000 1.071 208 L CA 1.792 56.681 54.840 0.082 0.000 0.749 208 L CB -0.619 41.470 42.059 0.051 0.000 0.890 208 L HN 0.300 nan 8.230 nan 0.000 0.431 209 E N -0.015 120.244 120.200 0.098 0.000 2.077 209 E HA -0.293 4.060 4.350 0.006 0.000 0.193 209 E C 2.173 178.847 176.600 0.124 0.000 0.989 209 E CA 1.424 57.879 56.400 0.092 0.000 0.800 209 E CB -0.193 29.565 29.700 0.098 0.000 0.746 209 E HN 0.350 nan 8.360 nan 0.000 0.452 210 F N 1.340 121.310 119.950 0.034 0.000 2.134 210 F HA -0.145 4.385 4.527 0.004 0.000 0.299 210 F C 1.937 177.766 175.800 0.049 0.000 1.097 210 F CA 1.613 59.640 58.000 0.045 0.000 1.264 210 F CB -0.193 38.842 39.000 0.057 0.000 1.001 210 F HN 0.051 nan 8.300 nan 0.000 0.479 211 V N -1.240 118.658 119.914 -0.026 0.000 3.620 211 V HA 0.425 4.548 4.120 0.006 0.000 0.286 211 V C 1.277 177.300 176.094 -0.120 0.000 1.288 211 V CA 0.416 62.647 62.300 -0.115 0.000 1.178 211 V CB -0.913 30.959 31.823 0.082 0.000 0.986 211 V HN 0.656 nan 8.190 nan 0.000 0.431 212 G N 0.866 109.607 108.800 -0.098 0.000 2.246 212 G HA2 -0.269 3.695 3.960 0.006 0.000 0.273 212 G HA3 -0.269 3.695 3.960 0.006 0.000 0.273 212 G C 0.132 174.987 174.900 -0.075 0.000 1.055 212 G CA 0.686 45.737 45.100 -0.082 0.000 0.851 212 G HN 0.710 nan 8.290 nan 0.000 0.500 213 R N -1.035 119.430 120.500 -0.058 0.000 2.912 213 R HA 0.840 5.184 4.340 0.006 0.000 0.262 213 R C -0.580 175.703 176.300 -0.029 0.000 1.057 213 R CA -0.602 55.459 56.100 -0.065 0.000 0.981 213 R CB 1.931 32.169 30.300 -0.103 0.000 1.201 213 R HN 0.173 nan 8.270 nan 0.000 0.484 214 S N 0.441 116.125 115.700 -0.028 0.000 2.537 214 S HA 0.605 5.079 4.470 0.006 0.000 0.270 214 S C -1.554 173.041 174.600 -0.009 0.000 1.142 214 S CA -0.710 57.484 58.200 -0.010 0.000 0.870 214 S CB 1.523 64.718 63.200 -0.009 0.000 1.112 214 S HN 0.306 nan 8.310 nan 0.000 0.466 215 L N 2.846 124.071 121.223 0.002 0.000 2.472 215 L HA 0.544 4.887 4.340 0.006 0.000 0.260 215 L C -2.355 174.521 176.870 0.010 0.000 0.963 215 L CA -2.072 52.772 54.840 0.006 0.000 0.829 215 L CB 2.378 44.445 42.059 0.013 0.000 1.348 215 L HN 0.445 nan 8.230 nan 0.000 0.408 216 P HA 0.001 nan 4.420 nan 0.000 0.267 216 P C 0.206 177.514 177.300 0.014 0.000 1.200 216 P CA -0.046 63.060 63.100 0.010 0.000 0.772 216 P CB 1.277 32.982 31.700 0.009 0.000 0.855 217 E N 2.096 122.304 120.200 0.013 0.000 2.086 217 E HA -0.281 4.073 4.350 0.006 0.000 0.205 217 E C 1.603 178.211 176.600 0.014 0.000 1.027 217 E CA 2.106 58.514 56.400 0.014 0.000 0.830 217 E CB -0.393 29.314 29.700 0.012 0.000 0.751 217 E HN 0.479 nan 8.360 nan 0.000 0.456 218 E N -0.817 119.390 120.200 0.012 0.000 2.097 218 E HA -0.185 4.168 4.350 0.006 0.000 0.196 218 E C 2.149 178.758 176.600 0.014 0.000 1.000 218 E CA 1.904 58.310 56.400 0.010 0.000 0.804 218 E CB -0.527 29.179 29.700 0.010 0.000 0.740 218 E HN 0.258 nan 8.360 nan 0.000 0.454 219 T N -0.164 114.402 114.554 0.019 0.000 2.904 219 T HA -0.065 4.288 4.350 0.006 0.000 0.267 219 T C 1.917 176.637 174.700 0.034 0.000 1.059 219 T CA 0.912 63.029 62.100 0.028 0.000 1.137 219 T CB -0.116 68.769 68.868 0.028 0.000 0.879 219 T HN -0.023 nan 8.240 nan 0.000 0.467 220 V N 1.907 121.838 119.914 0.029 0.000 2.453 220 V HA -0.122 4.002 4.120 0.006 0.000 0.247 220 V C 2.277 178.390 176.094 0.030 0.000 1.048 220 V CA 1.484 63.804 62.300 0.034 0.000 1.049 220 V CB -0.464 31.377 31.823 0.030 0.000 0.672 220 V HN 0.394 nan 8.190 nan 0.000 0.457 221 D N -0.052 120.359 120.400 0.018 0.000 2.178 221 D HA -0.119 4.525 4.640 0.006 0.000 0.201 221 D C 2.019 178.311 176.300 -0.013 0.000 0.980 221 D CA 0.868 54.872 54.000 0.006 0.000 0.842 221 D CB -0.068 40.733 40.800 0.000 0.000 0.948 221 D HN 0.214 nan 8.370 nan 0.000 0.472 222 L N 0.134 121.350 121.223 -0.011 0.000 2.179 222 L HA 0.046 4.389 4.340 0.006 0.000 0.208 222 L C 2.160 179.022 176.870 -0.012 0.000 1.096 222 L CA 0.802 55.614 54.840 -0.047 0.000 0.779 222 L CB -0.494 41.570 42.059 0.008 0.000 0.922 222 L HN 0.095 nan 8.230 nan 0.000 0.443 223 M N -1.630 118.004 119.600 0.055 0.000 2.254 223 M HA -0.147 4.336 4.480 0.006 0.000 0.265 223 M C 2.136 178.499 176.300 0.106 0.000 1.066 223 M CA 0.974 56.337 55.300 0.106 0.000 1.123 223 M CB -0.086 32.572 32.600 0.096 0.000 1.388 223 M HN 0.010 nan 8.290 nan 0.000 0.425 224 V N 0.357 120.313 119.914 0.069 0.000 2.358 224 V HA -0.244 3.880 4.120 0.006 0.000 0.246 224 V C 2.054 178.187 176.094 0.065 0.000 1.047 224 V CA 1.777 64.129 62.300 0.087 0.000 1.035 224 V CB -0.612 31.248 31.823 0.061 0.000 0.658 224 V HN 0.473 nan 8.190 nan 0.000 0.452 225 E N -0.618 119.568 120.200 -0.024 0.000 2.047 225 E HA -0.203 4.150 4.350 0.006 0.000 0.191 225 E C 2.085 178.654 176.600 -0.051 0.000 0.987 225 E CA 1.465 57.812 56.400 -0.090 0.000 0.799 225 E CB -0.167 29.394 29.700 -0.232 0.000 0.752 225 E HN 0.750 nan 8.360 nan 0.000 0.449 226 H N -0.791 118.309 119.070 0.051 0.000 2.524 226 H HA -0.015 4.542 4.556 0.002 0.000 0.282 226 H C 1.642 177.007 175.328 0.062 0.000 1.016 226 H CA 1.305 57.378 56.048 0.042 0.000 1.270 226 H CB 0.298 30.082 29.762 0.037 0.000 1.394 226 H HN 0.123 nan 8.280 nan 0.000 0.568 227 T N -1.277 113.407 114.554 0.216 0.000 3.186 227 T HA 0.098 4.451 4.350 0.006 0.000 0.257 227 T C 0.719 175.529 174.700 0.185 0.000 1.029 227 T CA -0.272 61.974 62.100 0.244 0.000 0.916 227 T CB -0.116 68.970 68.868 0.363 0.000 1.041 227 T HN 0.195 nan 8.240 nan 0.000 0.562 228 S N 0.367 116.125 115.700 0.095 0.000 2.603 228 S HA 0.392 4.865 4.470 0.006 0.000 0.268 228 S C 0.820 175.377 174.600 -0.071 0.000 1.317 228 S CA -0.855 57.355 58.200 0.017 0.000 1.012 228 S CB 0.494 63.717 63.200 0.037 0.000 0.926 228 S HN 0.183 nan 8.310 nan 0.000 0.539 229 F N 2.167 121.951 119.950 -0.277 0.000 2.091 229 F HA -0.105 4.425 4.527 0.006 0.000 0.299 229 F C 2.239 177.972 175.800 -0.113 0.000 1.103 229 F CA 2.192 60.041 58.000 -0.251 0.000 1.228 229 F CB -0.647 38.203 39.000 -0.251 0.000 0.984 229 F HN 0.675 nan 8.300 nan 0.000 0.477 230 K N 0.577 120.881 120.400 -0.159 0.000 2.020 230 K HA -0.218 4.106 4.320 0.006 0.000 0.212 230 K C 2.186 178.664 176.600 -0.205 0.000 1.050 230 K CA 1.890 58.052 56.287 -0.207 0.000 0.929 230 K CB -0.597 31.875 32.500 -0.045 0.000 0.714 230 K HN 0.183 nan 8.250 nan 0.000 0.443 231 E N 0.044 120.184 120.200 -0.101 0.000 2.017 231 E HA -0.133 4.220 4.350 0.006 0.000 0.193 231 E C 1.986 178.536 176.600 -0.084 0.000 0.997 231 E CA 1.465 57.838 56.400 -0.045 0.000 0.804 231 E CB -0.195 29.539 29.700 0.057 0.000 0.757 231 E HN 0.356 nan 8.360 nan 0.000 0.448 232 M N 0.180 119.720 119.600 -0.099 0.000 2.435 232 M HA -0.157 4.326 4.480 0.006 0.000 0.262 232 M C 2.125 178.348 176.300 -0.130 0.000 1.065 232 M CA 1.056 56.309 55.300 -0.078 0.000 1.076 232 M CB -0.101 32.477 32.600 -0.037 0.000 1.403 232 M HN -0.060 nan 8.290 nan 0.000 0.454 233 K N 0.550 120.773 120.400 -0.295 0.000 2.305 233 K HA -0.074 4.250 4.320 0.006 0.000 0.199 233 K C 1.511 178.015 176.600 -0.159 0.000 1.047 233 K CA 0.842 56.943 56.287 -0.310 0.000 0.976 233 K CB 0.330 32.447 32.500 -0.638 0.000 0.765 233 K HN 0.259 nan 8.250 nan 0.000 0.474 234 K N 0.288 120.608 120.400 -0.133 0.000 2.166 234 K HA -0.013 4.311 4.320 0.006 0.000 0.201 234 K C 0.518 177.082 176.600 -0.061 0.000 1.052 234 K CA 0.171 56.409 56.287 -0.083 0.000 0.969 234 K CB -0.022 32.437 32.500 -0.069 0.000 0.761 234 K HN 0.118 nan 8.250 nan 0.000 0.459 235 N N 3.213 121.878 118.700 -0.058 0.000 2.423 235 N HA -0.020 4.724 4.740 0.006 0.000 0.275 235 N C -1.806 173.677 175.510 -0.045 0.000 1.283 235 N CA -1.078 51.941 53.050 -0.052 0.000 0.932 235 N CB 0.840 39.299 38.487 -0.048 0.000 1.185 235 N HN -0.040 nan 8.380 nan 0.000 0.483 236 P HA -0.171 nan 4.420 nan 0.000 0.225 236 P C 0.960 178.218 177.300 -0.070 0.000 1.148 236 P CA 1.038 64.108 63.100 -0.050 0.000 0.779 236 P CB 0.213 31.881 31.700 -0.053 0.000 0.780 237 M N -0.413 119.127 119.600 -0.100 0.000 2.492 237 M HA 0.009 4.493 4.480 0.006 0.000 0.262 237 M C 1.649 177.846 176.300 -0.171 0.000 1.090 237 M CA 1.612 56.811 55.300 -0.169 0.000 1.110 237 M CB -1.503 31.001 32.600 -0.161 0.000 1.407 237 M HN 0.107 nan 8.290 nan 0.000 0.470 238 T N -3.810 110.703 114.554 -0.068 0.000 2.975 238 T HA 0.093 4.447 4.350 0.006 0.000 0.257 238 T C 0.983 175.765 174.700 0.136 0.000 1.003 238 T CA 0.098 62.201 62.100 0.005 0.000 0.932 238 T CB -0.634 68.261 68.868 0.045 0.000 1.087 238 T HN 0.563 nan 8.240 nan 0.000 0.512 239 N N -0.165 118.613 118.700 0.129 0.000 2.322 239 N HA 0.000 4.744 4.740 0.006 0.000 0.194 239 N C -0.254 175.492 175.510 0.394 0.000 1.126 239 N CA -0.514 52.687 53.050 0.252 0.000 0.845 239 N CB -0.428 38.128 38.487 0.115 0.000 0.976 239 N HN 0.206 nan 8.380 nan 0.000 0.475 240 Y N 0.129 120.507 120.300 0.130 0.000 4.604 240 Y HA -0.267 4.288 4.550 0.008 0.000 0.230 240 Y C 1.657 177.721 175.900 0.272 0.000 1.066 240 Y CA 1.089 59.333 58.100 0.239 0.000 1.990 240 Y CB -2.691 35.796 38.460 0.045 0.000 1.619 240 Y HN 0.470 nan 8.280 nan 0.000 0.649 241 T N -5.522 109.071 114.554 0.065 0.000 3.085 241 T HA -0.072 4.282 4.350 0.006 0.000 0.263 241 T C 1.689 176.426 174.700 0.062 0.000 1.127 241 T CA 1.047 63.029 62.100 -0.196 0.000 1.103 241 T CB -0.246 68.440 68.868 -0.303 0.000 0.921 241 T HN 0.587 nan 8.240 nan 0.000 0.510 242 T N 0.541 115.181 114.554 0.143 0.000 3.113 242 T HA 0.163 4.517 4.350 0.006 0.000 0.256 242 T C 0.917 175.732 174.700 0.191 0.000 1.131 242 T CA 0.158 62.338 62.100 0.133 0.000 1.074 242 T CB -0.968 67.954 68.868 0.090 0.000 0.944 242 T HN 0.518 nan 8.240 nan 0.000 0.516 243 V N 0.444 120.529 119.914 0.286 0.000 3.185 243 V HA 0.476 4.600 4.120 0.006 0.000 0.305 243 V C 0.214 176.462 176.094 0.257 0.000 1.090 243 V CA -1.544 60.913 62.300 0.262 0.000 1.107 243 V CB 0.276 32.343 31.823 0.405 0.000 1.061 243 V HN 0.379 nan 8.190 nan 0.000 0.480 244 R N 2.614 123.233 120.500 0.198 0.000 2.543 244 R HA 0.279 4.622 4.340 0.006 0.000 0.277 244 R C 1.694 178.152 176.300 0.263 0.000 1.074 244 R CA -0.164 56.049 56.100 0.188 0.000 1.076 244 R CB 0.416 30.787 30.300 0.118 0.000 0.993 244 R HN 0.868 nan 8.270 nan 0.000 0.459 245 R N 3.051 123.668 120.500 0.195 0.000 2.091 245 R HA -0.190 4.153 4.340 0.006 0.000 0.238 245 R C 1.071 177.458 176.300 0.145 0.000 1.136 245 R CA 2.085 58.287 56.100 0.170 0.000 0.959 245 R CB -0.188 30.188 30.300 0.127 0.000 0.856 245 R HN 0.783 nan 8.270 nan 0.000 0.437 246 E N 0.224 120.509 120.200 0.143 0.000 2.516 246 E HA -0.130 4.223 4.350 0.006 0.000 0.199 246 E C 1.211 177.910 176.600 0.166 0.000 1.069 246 E CA 0.418 56.890 56.400 0.120 0.000 0.876 246 E CB -0.505 29.255 29.700 0.099 0.000 0.843 246 E HN 0.458 nan 8.360 nan 0.000 0.530 247 F N 0.964 120.936 119.950 0.037 0.000 2.387 247 F HA 0.391 4.921 4.527 0.005 0.000 0.278 247 F C 0.774 176.579 175.800 0.008 0.000 1.010 247 F CA 0.333 58.353 58.000 0.033 0.000 1.236 247 F CB 0.431 39.468 39.000 0.062 0.000 1.137 247 F HN -0.162 nan 8.300 nan 0.000 0.604 248 M N 1.124 120.717 119.600 -0.012 0.000 2.204 248 M HA 0.207 4.691 4.480 0.006 0.000 0.293 248 M C -1.632 174.631 176.300 -0.061 0.000 0.994 248 M CA -0.628 54.563 55.300 -0.182 0.000 0.925 248 M CB 1.714 34.216 32.600 -0.164 0.000 1.577 248 M HN -0.093 nan 8.290 nan 0.000 0.439 249 D N 2.127 122.466 120.400 -0.102 0.000 2.499 249 D HA 0.181 4.824 4.640 0.006 0.000 0.225 249 D C 1.020 177.307 176.300 -0.022 0.000 1.124 249 D CA -0.002 53.993 54.000 -0.008 0.000 0.938 249 D CB 0.385 41.189 40.800 0.006 0.000 1.014 249 D HN 0.546 nan 8.370 nan 0.000 0.517 250 H N 1.010 120.140 119.070 0.101 0.000 2.518 250 H HA -0.118 4.441 4.556 0.006 0.000 0.292 250 H C 1.853 177.226 175.328 0.074 0.000 1.068 250 H CA 1.317 57.432 56.048 0.111 0.000 1.275 250 H CB 0.280 30.121 29.762 0.132 0.000 1.375 250 H HN 0.395 nan 8.280 nan 0.000 0.563 251 S N 0.207 115.997 115.700 0.149 0.000 2.406 251 S HA -0.041 4.433 4.470 0.006 0.000 0.228 251 S C 2.194 176.822 174.600 0.047 0.000 1.020 251 S CA 0.332 58.587 58.200 0.090 0.000 0.965 251 S CB -0.381 62.862 63.200 0.073 0.000 0.798 251 S HN 0.272 nan 8.310 nan 0.000 0.488 252 I N 0.780 121.366 120.570 0.026 0.000 2.162 252 I HA 0.042 4.215 4.170 0.006 0.000 0.238 252 I C 1.141 177.248 176.117 -0.017 0.000 1.076 252 I CA 0.899 62.189 61.300 -0.017 0.000 1.353 252 I CB -0.127 37.855 38.000 -0.030 0.000 1.063 252 I HN 0.338 nan 8.210 nan 0.000 0.408 253 S N 0.586 116.292 115.700 0.011 0.000 2.626 253 S HA 0.350 4.824 4.470 0.006 0.000 0.275 253 S C -2.710 171.938 174.600 0.080 0.000 1.175 253 S CA -1.243 56.978 58.200 0.034 0.000 0.982 253 S CB 1.599 64.829 63.200 0.050 0.000 1.093 253 S HN -0.138 nan 8.310 nan 0.000 0.472 254 P HA 0.194 nan 4.420 nan 0.000 0.275 254 P C 0.661 178.118 177.300 0.262 0.000 1.228 254 P CA -0.441 62.824 63.100 0.275 0.000 0.786 254 P CB 0.436 32.276 31.700 0.232 0.000 0.927 255 F N 2.758 122.870 119.950 0.271 0.000 2.069 255 F HA -0.115 4.415 4.527 0.006 0.000 0.298 255 F C 1.434 177.330 175.800 0.161 0.000 1.113 255 F CA 1.531 59.646 58.000 0.191 0.000 1.214 255 F CB -0.100 39.036 39.000 0.226 0.000 0.978 255 F HN 0.107 nan 8.300 nan 0.000 0.474 256 M N 1.910 121.737 119.600 0.378 0.000 3.237 256 M HA 0.074 4.557 4.480 0.006 0.000 0.266 256 M C 1.309 177.797 176.300 0.315 0.000 1.456 256 M CA 0.417 55.912 55.300 0.325 0.000 1.593 256 M CB -0.358 32.338 32.600 0.161 0.000 1.129 256 M HN 0.288 nan 8.290 nan 0.000 0.547 257 R N 1.881 122.475 120.500 0.156 0.000 2.078 257 R HA -0.078 4.265 4.340 0.006 0.000 0.224 257 R C 1.264 177.613 176.300 0.082 0.000 1.149 257 R CA 1.788 57.915 56.100 0.045 0.000 0.916 257 R CB 0.482 30.694 30.300 -0.146 0.000 0.821 257 R HN 0.465 nan 8.270 nan 0.000 0.434 258 K N -3.189 117.113 120.400 -0.164 0.000 2.603 258 K HA 0.183 4.507 4.320 0.006 0.000 0.205 258 K C 0.241 176.104 176.600 -1.229 0.000 1.500 258 K CA 0.551 56.577 56.287 -0.435 0.000 1.059 258 K CB 1.460 33.778 32.500 -0.304 0.000 1.416 258 K HN 0.436 nan 8.250 nan 0.000 0.562 259 G N 2.946 111.175 108.800 -0.952 0.000 2.323 259 G HA2 -0.284 3.679 3.960 0.006 0.000 0.292 259 G HA3 -0.284 3.679 3.960 0.006 0.000 0.292 259 G C -0.088 174.512 174.900 -0.500 0.000 1.040 259 G CA 0.780 45.362 45.100 -0.864 0.000 0.942 259 G HN 0.104 nan 8.290 nan 0.000 0.506 260 M N -0.474 118.952 119.600 -0.291 0.000 2.705 260 M HA 0.716 5.200 4.480 0.006 0.000 0.311 260 M C 0.267 176.583 176.300 0.026 0.000 1.214 260 M CA -0.524 54.693 55.300 -0.138 0.000 0.920 260 M CB 2.353 34.845 32.600 -0.180 0.000 1.687 260 M HN 0.484 nan 8.290 nan 0.000 0.481 261 A N 0.445 123.309 122.820 0.073 0.000 2.287 261 A HA 0.702 5.025 4.320 0.006 0.000 0.317 261 A C 0.611 178.214 177.584 0.032 0.000 1.220 261 A CA 0.133 52.253 52.037 0.138 0.000 0.835 261 A CB 0.317 19.448 19.000 0.218 0.000 1.180 261 A HN 1.168 nan 8.150 nan 0.000 0.500 262 G N 2.236 111.058 108.800 0.037 0.000 2.176 262 G HA2 -0.238 3.726 3.960 0.006 0.000 0.232 262 G HA3 -0.238 3.726 3.960 0.006 0.000 0.232 262 G C 0.541 175.175 174.900 -0.444 0.000 0.986 262 G CA 0.762 45.750 45.100 -0.187 0.000 0.643 262 G HN 0.867 nan 8.290 nan 0.000 0.522 263 D N 0.257 120.511 120.400 -0.245 0.000 2.371 263 D HA -0.002 4.641 4.640 0.006 0.000 0.221 263 D C 2.224 178.377 176.300 -0.245 0.000 0.986 263 D CA 1.181 55.031 54.000 -0.250 0.000 0.899 263 D CB -0.320 40.374 40.800 -0.176 0.000 0.902 263 D HN 0.711 nan 8.370 nan 0.000 0.530 264 W N 0.499 121.695 121.300 -0.174 0.000 2.611 264 W HA 0.002 4.665 4.660 0.005 0.000 0.251 264 W C 0.962 177.420 176.519 -0.101 0.000 1.265 264 W CA 0.042 57.299 57.345 -0.148 0.000 1.295 264 W CB -0.529 28.774 29.460 -0.262 0.000 1.129 264 W HN -0.021 nan 8.180 nan 0.000 0.630 265 K N 1.055 120.953 120.400 -0.836 0.000 2.288 265 K HA -0.080 4.244 4.320 0.006 0.000 0.201 265 K C 2.026 178.461 176.600 -0.275 0.000 1.048 265 K CA 1.902 57.755 56.287 -0.722 0.000 0.956 265 K CB -0.223 31.728 32.500 -0.915 0.000 0.746 265 K HN 0.162 nan 8.250 nan 0.000 0.461 266 T N -2.895 111.523 114.554 -0.226 0.000 3.107 266 T HA 0.087 4.441 4.350 0.006 0.000 0.249 266 T C 1.425 176.045 174.700 -0.133 0.000 1.096 266 T CA 0.436 62.441 62.100 -0.157 0.000 1.012 266 T CB 0.401 69.171 68.868 -0.162 0.000 0.977 266 T HN -0.090 nan 8.240 nan 0.000 0.527 267 T N 0.206 114.691 114.554 -0.115 0.000 3.075 267 T HA 0.361 4.714 4.350 0.006 0.000 0.251 267 T C -0.050 174.553 174.700 -0.162 0.000 0.979 267 T CA -0.429 61.502 62.100 -0.283 0.000 1.033 267 T CB -0.075 68.440 68.868 -0.588 0.000 1.104 267 T HN 0.279 nan 8.240 nan 0.000 0.473 268 F N 3.974 123.899 119.950 -0.042 0.000 2.538 268 F HA 0.276 4.806 4.527 0.006 0.000 0.371 268 F C 1.512 177.390 175.800 0.130 0.000 1.087 268 F CA -0.485 57.625 58.000 0.183 0.000 1.250 268 F CB 0.353 39.532 39.000 0.299 0.000 1.110 268 F HN 0.041 nan 8.300 nan 0.000 0.570 269 T N 0.030 114.753 114.554 0.283 0.000 2.874 269 T HA 0.277 4.631 4.350 0.006 0.000 0.281 269 T C 1.171 175.999 174.700 0.214 0.000 0.994 269 T CA -0.957 61.252 62.100 0.182 0.000 1.015 269 T CB 1.276 70.219 68.868 0.127 0.000 1.028 269 T HN 0.305 nan 8.240 nan 0.000 0.523 270 V N 1.652 121.653 119.914 0.144 0.000 2.332 270 V HA -0.154 3.970 4.120 0.006 0.000 0.248 270 V C 3.066 179.241 176.094 0.136 0.000 1.055 270 V CA 2.329 64.709 62.300 0.134 0.000 1.038 270 V CB -1.661 30.212 31.823 0.083 0.000 0.651 270 V HN 1.084 nan 8.190 nan 0.000 0.450 271 A N -0.679 122.208 122.820 0.112 0.000 1.877 271 A HA -0.299 4.025 4.320 0.006 0.000 0.216 271 A C 2.180 179.841 177.584 0.128 0.000 1.186 271 A CA 2.017 54.112 52.037 0.096 0.000 0.620 271 A CB -0.501 18.538 19.000 0.065 0.000 0.822 271 A HN 0.620 nan 8.150 nan 0.000 0.443 272 Q N -0.943 118.953 119.800 0.159 0.000 2.124 272 Q HA -0.191 4.152 4.340 0.006 0.000 0.202 272 Q C 2.051 178.271 176.000 0.367 0.000 0.977 272 Q CA 1.505 57.426 55.803 0.196 0.000 0.850 272 Q CB -0.239 28.574 28.738 0.125 0.000 0.901 272 Q HN 0.746 nan 8.270 nan 0.000 0.429 273 N N 0.691 119.629 118.700 0.397 0.000 2.188 273 N HA -0.156 4.588 4.740 0.006 0.000 0.184 273 N C 1.283 176.920 175.510 0.211 0.000 1.018 273 N CA 1.169 54.410 53.050 0.320 0.000 0.858 273 N CB 0.179 38.822 38.487 0.261 0.000 0.989 273 N HN 0.224 nan 8.380 nan 0.000 0.426 274 E N -0.204 120.100 120.200 0.173 0.000 2.072 274 E HA -0.176 4.178 4.350 0.006 0.000 0.191 274 E C 2.002 178.679 176.600 0.128 0.000 0.985 274 E CA 0.658 57.132 56.400 0.124 0.000 0.801 274 E CB -0.060 29.696 29.700 0.093 0.000 0.750 274 E HN 0.340 nan 8.360 nan 0.000 0.452 275 R N 0.181 120.768 120.500 0.145 0.000 2.092 275 R HA -0.137 4.207 4.340 0.006 0.000 0.231 275 R C 2.154 178.543 176.300 0.148 0.000 1.119 275 R CA 0.968 57.138 56.100 0.116 0.000 0.970 275 R CB -0.255 30.101 30.300 0.093 0.000 0.864 275 R HN 0.127 nan 8.270 nan 0.000 0.440 276 F N 1.963 121.965 119.950 0.087 0.000 2.102 276 F HA -0.208 4.323 4.527 0.006 0.000 0.298 276 F C 1.733 177.569 175.800 0.061 0.000 1.105 276 F CA 1.934 59.994 58.000 0.099 0.000 1.239 276 F CB -0.201 38.892 39.000 0.156 0.000 0.991 276 F HN 0.072 nan 8.300 nan 0.000 0.474 277 D N 0.395 120.950 120.400 0.257 0.000 2.123 277 D HA -0.194 4.449 4.640 0.006 0.000 0.196 277 D C 2.371 178.735 176.300 0.105 0.000 0.992 277 D CA 1.539 55.626 54.000 0.145 0.000 0.833 277 D CB -0.725 40.125 40.800 0.084 0.000 0.954 277 D HN 0.381 nan 8.370 nan 0.000 0.455 278 A N 0.750 123.611 122.820 0.068 0.000 1.902 278 A HA -0.231 4.093 4.320 0.006 0.000 0.217 278 A C 2.002 179.579 177.584 -0.012 0.000 1.181 278 A CA 2.174 54.230 52.037 0.032 0.000 0.623 278 A CB -0.720 18.294 19.000 0.023 0.000 0.818 278 A HN 0.226 nan 8.150 nan 0.000 0.443 279 D N -2.412 117.951 120.400 -0.062 0.000 2.144 279 D HA -0.181 4.462 4.640 0.006 0.000 0.200 279 D C 1.678 177.850 176.300 -0.214 0.000 0.978 279 D CA 1.296 55.197 54.000 -0.164 0.000 0.833 279 D CB -0.212 40.449 40.800 -0.231 0.000 0.961 279 D HN 0.544 nan 8.370 nan 0.000 0.470 280 Y N 0.709 120.829 120.300 -0.299 0.000 2.133 280 Y HA -0.099 4.455 4.550 0.006 0.000 0.287 280 Y C 2.292 178.141 175.900 -0.085 0.000 1.134 280 Y CA 1.894 59.871 58.100 -0.206 0.000 1.133 280 Y CB -0.608 37.801 38.460 -0.085 0.000 0.987 280 Y HN 0.031 nan 8.280 nan 0.000 0.502 281 A N 0.059 122.970 122.820 0.152 0.000 1.997 281 A HA -0.314 4.010 4.320 0.006 0.000 0.221 281 A C 2.167 179.728 177.584 -0.039 0.000 1.172 281 A CA 2.178 54.262 52.037 0.078 0.000 0.645 281 A CB -0.906 18.146 19.000 0.087 0.000 0.813 281 A HN 0.709 nan 8.150 nan 0.000 0.454 282 E N -0.535 119.615 120.200 -0.083 0.000 2.158 282 E HA -0.108 4.245 4.350 0.006 0.000 0.191 282 E C 1.744 178.245 176.600 -0.164 0.000 0.982 282 E CA 1.049 57.383 56.400 -0.110 0.000 0.823 282 E CB -0.032 29.601 29.700 -0.111 0.000 0.766 282 E HN 0.631 nan 8.360 nan 0.000 0.468 283 K N -0.610 119.630 120.400 -0.267 0.000 2.356 283 K HA 0.122 4.446 4.320 0.006 0.000 0.195 283 K C 0.977 177.446 176.600 -0.219 0.000 1.037 283 K CA 0.226 56.331 56.287 -0.303 0.000 1.014 283 K CB 0.460 32.603 32.500 -0.596 0.000 0.815 283 K HN 0.148 nan 8.250 nan 0.000 0.507 284 M N -0.023 119.425 119.600 -0.253 0.000 2.576 284 M HA 0.249 4.732 4.480 0.006 0.000 0.322 284 M C 1.203 177.452 176.300 -0.085 0.000 1.184 284 M CA -0.104 55.086 55.300 -0.184 0.000 0.967 284 M CB -0.071 32.320 32.600 -0.349 0.000 1.372 284 M HN -0.002 nan 8.290 nan 0.000 0.509 285 A N 1.233 124.011 122.820 -0.070 0.000 1.849 285 A HA -0.076 4.247 4.320 0.006 0.000 0.216 285 A C 2.055 179.632 177.584 -0.012 0.000 1.225 285 A CA 2.320 54.339 52.037 -0.031 0.000 0.653 285 A CB -1.480 17.501 19.000 -0.032 0.000 0.844 285 A HN 0.529 nan 8.150 nan 0.000 0.453 286 G N -1.739 107.055 108.800 -0.010 0.000 2.708 286 G HA2 0.121 4.084 3.960 0.006 0.000 0.210 286 G HA3 0.121 4.084 3.960 0.006 0.000 0.210 286 G C 0.561 175.471 174.900 0.017 0.000 1.141 286 G CA 0.742 45.846 45.100 0.006 0.000 0.788 286 G HN 0.644 nan 8.290 nan 0.000 0.531 287 C N 1.228 120.532 119.300 0.006 0.000 2.463 287 C HA 0.568 5.032 4.460 0.006 0.000 0.380 287 C C 2.045 177.024 174.990 -0.017 0.000 1.264 287 C CA 0.016 59.036 59.018 0.003 0.000 2.161 287 C CB 1.127 28.855 27.740 -0.020 0.000 2.515 287 C HN 0.361 nan 8.230 nan 0.000 0.565 288 S N 4.481 120.163 115.700 -0.030 0.000 2.556 288 S HA 0.202 4.675 4.470 0.006 0.000 0.216 288 S C 0.260 174.712 174.600 -0.247 0.000 0.970 288 S CA -0.164 58.006 58.200 -0.050 0.000 0.912 288 S CB -0.435 62.815 63.200 0.083 0.000 0.790 288 S HN 0.735 nan 8.310 nan 0.000 0.504 289 L N 2.376 123.351 121.223 -0.413 0.000 2.455 289 L HA 0.275 4.619 4.340 0.006 0.000 0.272 289 L C 0.187 176.893 176.870 -0.274 0.000 1.174 289 L CA -0.010 54.478 54.840 -0.586 0.000 0.869 289 L CB 0.992 42.791 42.059 -0.433 0.000 1.130 289 L HN 0.190 nan 8.230 nan 0.000 0.474 290 S N 3.263 118.702 115.700 -0.435 0.000 2.596 290 S HA 0.611 5.084 4.470 0.006 0.000 0.318 290 S C -0.787 173.546 174.600 -0.445 0.000 1.097 290 S CA -0.487 57.557 58.200 -0.259 0.000 1.080 290 S CB 0.442 63.507 63.200 -0.225 0.000 0.991 290 S HN 0.254 nan 8.310 nan 0.000 0.471 291 F N 3.301 123.264 119.950 0.023 0.000 2.507 291 F HA 0.605 5.135 4.527 0.005 0.000 0.327 291 F C 0.702 176.510 175.800 0.013 0.000 1.068 291 F CA -0.948 57.085 58.000 0.054 0.000 0.965 291 F CB 1.467 40.620 39.000 0.255 0.000 1.192 291 F HN 0.409 nan 8.300 nan 0.000 0.476 292 R N 0.097 120.723 120.500 0.209 0.000 2.439 292 R HA 0.510 4.853 4.340 0.006 0.000 0.310 292 R C -0.633 175.770 176.300 0.173 0.000 0.955 292 R CA -0.547 55.632 56.100 0.132 0.000 0.853 292 R CB 1.413 31.752 30.300 0.065 0.000 1.171 292 R HN 0.539 nan 8.270 nan 0.000 0.449 293 S N 1.801 117.592 115.700 0.152 0.000 2.607 293 S HA 0.006 4.479 4.470 0.006 0.000 0.224 293 S C -0.353 174.415 174.600 0.281 0.000 0.969 293 S CA 0.362 58.707 58.200 0.241 0.000 0.927 293 S CB -0.134 63.242 63.200 0.293 0.000 0.772 293 S HN 0.635 nan 8.310 nan 0.000 0.533 294 E N 0.373 120.666 120.200 0.155 0.000 2.275 294 E HA 0.643 4.996 4.350 0.006 0.000 0.270 294 E C -0.927 175.716 176.600 0.072 0.000 0.882 294 E CA -0.701 55.745 56.400 0.078 0.000 0.758 294 E CB 1.843 31.556 29.700 0.022 0.000 1.195 294 E HN -0.006 nan 8.360 nan 0.000 0.419 295 L N 0.000 121.261 121.223 0.063 0.000 2.949 295 L HA 0.000 4.344 4.340 0.006 0.000 0.249 295 L CA 0.000 54.879 54.840 0.065 0.000 0.813 295 L CB 0.000 42.087 42.059 0.046 0.000 0.961 295 L HN 0.000 nan 8.230 nan 0.000 0.502