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 3kxh_1_A DATA FIRST_RESID 7 DATA SEQUENCE SKARVYADVN VLRPKEYWDY EALTVQWGEQ DDYEVVRKVG RGKYSEVFEG DATA SEQUENCE INVNNNEKCI IKILKPVKKK KIKREIKILQ NLXGGPNIVK LLDIVRDQHS DATA SEQUENCE KTPSLIFEYV NNTDFKVLYP TLTDYDIRYY IYELLKALDY CHSQGIMHRD DATA SEQUENCE VKPHNVMIDH ELRKLRLIDW GLAEFYHPGK EYNVRVASRY FKGPELLVDL DATA SEQUENCE QDYDYSLDMW SLGCMFAGMI FRKEPFFYGH DNHDQLVKIA KVLGTDGLNV DATA SEQUENCE YLNKYRIELD PQLEALVGRH SRKPWLKFMN ADNQHLVSPE AIDFLDKLLR DATA SEQUENCE YDHQERLTAL EAMTHPYFQQ VRAAENS 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 7 S HA 0.000 nan 4.470 nan 0.000 0.327 7 S C 0.000 174.752 174.600 0.253 0.000 1.055 7 S CA 0.000 58.386 58.200 0.310 0.000 1.107 7 S CB 0.000 63.460 63.200 0.433 0.000 0.593 8 K N 2.141 122.691 120.400 0.251 0.000 2.444 8 K HA 0.861 5.220 4.320 0.065 0.000 0.252 8 K C -0.172 176.564 176.600 0.226 0.000 0.993 8 K CA -0.974 55.478 56.287 0.275 0.000 0.847 8 K CB 1.713 34.366 32.500 0.255 0.000 1.340 8 K HN 0.802 nan 8.250 nan 0.000 0.446 9 A N 1.565 124.497 122.820 0.187 0.000 2.565 9 A HA 0.054 4.413 4.320 0.065 0.000 0.237 9 A C 0.591 178.243 177.584 0.114 0.000 1.053 9 A CA -0.068 51.998 52.037 0.048 0.000 0.755 9 A CB -0.071 18.846 19.000 -0.137 0.000 0.980 9 A HN 0.836 nan 8.150 nan 0.000 0.506 10 R N 0.518 121.064 120.500 0.077 0.000 2.240 10 R HA 0.116 4.495 4.340 0.065 0.000 0.203 10 R C 0.277 176.570 176.300 -0.013 0.000 1.011 10 R CA 1.047 57.173 56.100 0.044 0.000 1.007 10 R CB -0.161 30.158 30.300 0.032 0.000 0.911 10 R HN 0.732 nan 8.270 nan 0.000 0.468 11 V N -4.804 115.078 119.914 -0.053 0.000 3.040 11 V HA 0.316 4.475 4.120 0.065 0.000 0.312 11 V C -0.507 175.537 176.094 -0.084 0.000 1.115 11 V CA -1.362 60.796 62.300 -0.237 0.000 0.998 11 V CB 1.330 32.806 31.823 -0.577 0.000 1.042 11 V HN 0.331 nan 8.190 nan 0.000 0.433 12 Y N 0.173 120.485 120.300 0.021 0.000 3.875 12 Y HA -0.305 4.284 4.550 0.066 0.000 0.216 12 Y C 1.793 177.850 175.900 0.262 0.000 1.148 12 Y CA 0.824 58.947 58.100 0.038 0.000 1.629 12 Y CB -2.144 36.186 38.460 -0.216 0.000 1.506 12 Y HN 1.031 nan 8.280 nan 0.000 0.629 13 A N -0.199 122.852 122.820 0.386 0.000 1.940 13 A HA -0.176 4.183 4.320 0.065 0.000 0.219 13 A C 1.770 179.587 177.584 0.388 0.000 1.176 13 A CA 2.014 54.343 52.037 0.487 0.000 0.631 13 A CB -0.174 19.035 19.000 0.349 0.000 0.814 13 A HN 0.475 nan 8.150 nan 0.000 0.446 14 D N -0.750 119.807 120.400 0.262 0.000 2.424 14 D HA 0.215 4.893 4.640 0.065 0.000 0.220 14 D C 1.353 177.749 176.300 0.159 0.000 1.150 14 D CA -0.037 54.066 54.000 0.172 0.000 0.831 14 D CB 0.429 41.303 40.800 0.123 0.000 0.981 14 D HN 0.180 nan 8.370 nan 0.000 0.500 15 V N 1.323 121.360 119.914 0.205 0.000 2.332 15 V HA -0.245 3.914 4.120 0.065 0.000 0.248 15 V C 2.131 178.310 176.094 0.141 0.000 1.055 15 V CA 1.511 63.899 62.300 0.146 0.000 1.038 15 V CB -0.214 31.693 31.823 0.140 0.000 0.651 15 V HN 0.268 nan 8.190 nan 0.000 0.450 16 N N -0.176 118.609 118.700 0.141 0.000 2.250 16 N HA -0.067 4.712 4.740 0.065 0.000 0.181 16 N C 1.825 177.393 175.510 0.096 0.000 1.017 16 N CA 1.094 54.218 53.050 0.124 0.000 0.866 16 N CB -0.271 38.104 38.487 -0.187 0.000 0.985 16 N HN 0.325 nan 8.380 nan 0.000 0.429 17 V N 0.904 120.844 119.914 0.044 0.000 2.439 17 V HA -0.166 3.992 4.120 0.065 0.000 0.253 17 V C 1.487 177.658 176.094 0.128 0.000 1.074 17 V CA 1.418 63.750 62.300 0.053 0.000 1.076 17 V CB -0.162 31.687 31.823 0.043 0.000 0.664 17 V HN 0.206 nan 8.190 nan 0.000 0.461 18 L N -1.174 120.132 121.223 0.139 0.000 3.393 18 L HA 0.343 4.722 4.340 0.065 0.000 0.319 18 L C 0.618 177.562 176.870 0.123 0.000 1.309 18 L CA 0.146 55.066 54.840 0.134 0.000 0.962 18 L CB 0.315 42.428 42.059 0.091 0.000 1.391 18 L HN 0.069 nan 8.230 nan 0.000 0.607 19 R N 0.189 120.788 120.500 0.165 0.000 2.546 19 R HA 0.451 4.830 4.340 0.065 0.000 0.266 19 R C -2.219 174.198 176.300 0.195 0.000 1.086 19 R CA -1.578 54.598 56.100 0.126 0.000 1.160 19 R CB 0.282 30.617 30.300 0.058 0.000 1.138 19 R HN -0.069 nan 8.270 nan 0.000 0.567 20 P HA 0.007 nan 4.420 nan 0.000 0.271 20 P C -0.241 177.014 177.300 -0.074 0.000 1.218 20 P CA -0.111 63.014 63.100 0.042 0.000 0.780 20 P CB 0.650 32.352 31.700 0.004 0.000 0.901 21 K N 2.517 122.774 120.400 -0.237 0.000 2.160 21 K HA -0.212 4.147 4.320 0.065 0.000 0.206 21 K C 1.449 177.448 176.600 -1.002 0.000 1.047 21 K CA 1.440 57.235 56.287 -0.821 0.000 0.930 21 K CB 0.018 32.180 32.500 -0.563 0.000 0.720 21 K HN 0.442 nan 8.250 nan 0.000 0.450 22 E N -0.172 119.746 120.200 -0.470 0.000 2.204 22 E HA -0.248 4.140 4.350 0.065 0.000 0.195 22 E C 1.883 178.306 176.600 -0.295 0.000 0.990 22 E CA 0.995 57.188 56.400 -0.345 0.000 0.821 22 E CB -0.741 28.858 29.700 -0.168 0.000 0.750 22 E HN 0.510 nan 8.360 nan 0.000 0.477 23 Y N 2.113 122.230 120.300 -0.305 0.000 2.165 23 Y HA -0.223 4.366 4.550 0.064 0.000 0.286 23 Y C 1.946 177.783 175.900 -0.104 0.000 1.155 23 Y CA 2.179 60.219 58.100 -0.101 0.000 1.164 23 Y CB -0.229 38.255 38.460 0.040 0.000 0.978 23 Y HN 0.265 nan 8.280 nan 0.000 0.513 24 W N -1.351 119.741 121.300 -0.347 0.000 2.998 24 W HA 0.268 4.966 4.660 0.064 0.000 0.336 24 W C -0.122 175.988 176.519 -0.681 0.000 1.112 24 W CA 0.191 56.980 57.345 -0.928 0.000 1.682 24 W CB -0.450 28.636 29.460 -0.624 0.000 1.065 24 W HN 0.029 nan 8.180 nan 0.000 0.570 25 D N 2.444 122.452 120.400 -0.653 0.000 2.619 25 D HA -0.006 4.672 4.640 0.065 0.000 0.224 25 D C 1.236 177.325 176.300 -0.351 0.000 1.133 25 D CA -0.485 53.204 54.000 -0.518 0.000 1.017 25 D CB -0.566 39.820 40.800 -0.689 0.000 1.077 25 D HN 0.261 nan 8.370 nan 0.000 0.503 26 Y N 0.270 120.493 120.300 -0.129 0.000 2.352 26 Y HA 0.019 4.608 4.550 0.064 0.000 0.292 26 Y C 1.661 177.546 175.900 -0.024 0.000 1.136 26 Y CA 0.652 58.730 58.100 -0.037 0.000 1.227 26 Y CB -0.568 37.959 38.460 0.112 0.000 0.991 26 Y HN 0.163 nan 8.280 nan 0.000 0.545 27 E N 0.904 120.906 120.200 -0.329 0.000 2.209 27 E HA -0.143 4.246 4.350 0.065 0.000 0.196 27 E C 2.060 178.610 176.600 -0.083 0.000 0.993 27 E CA 0.903 57.221 56.400 -0.136 0.000 0.819 27 E CB -0.188 29.368 29.700 -0.240 0.000 0.745 27 E HN 0.651 nan 8.360 nan 0.000 0.477 28 A N 0.707 123.450 122.820 -0.130 0.000 2.238 28 A HA 0.049 4.408 4.320 0.065 0.000 0.208 28 A C 0.752 178.295 177.584 -0.068 0.000 1.177 28 A CA -0.219 51.757 52.037 -0.102 0.000 0.804 28 A CB -0.096 18.818 19.000 -0.144 0.000 0.823 28 A HN 0.134 nan 8.150 nan 0.000 0.482 29 L N 1.862 123.062 121.223 -0.038 0.000 2.490 29 L HA 0.289 4.668 4.340 0.065 0.000 0.274 29 L C 0.487 177.340 176.870 -0.028 0.000 1.201 29 L CA 0.972 55.794 54.840 -0.032 0.000 0.869 29 L CB 0.555 42.613 42.059 -0.002 0.000 1.123 29 L HN 0.281 nan 8.230 nan 0.000 0.484 30 T N 2.622 117.149 114.554 -0.045 0.000 2.772 30 T HA 0.515 4.904 4.350 0.065 0.000 0.288 30 T C -0.160 174.476 174.700 -0.107 0.000 0.994 30 T CA -0.848 61.230 62.100 -0.036 0.000 0.951 30 T CB 0.736 69.594 68.868 -0.016 0.000 0.933 30 T HN 0.378 nan 8.240 nan 0.000 0.447 31 V N 4.655 124.459 119.914 -0.183 0.000 2.585 31 V HA 0.103 4.262 4.120 0.065 0.000 0.296 31 V C 0.429 176.236 176.094 -0.479 0.000 1.035 31 V CA -0.111 61.901 62.300 -0.481 0.000 1.084 31 V CB 0.348 31.574 31.823 -0.994 0.000 0.953 31 V HN 0.825 nan 8.190 nan 0.000 0.483 32 Q N 4.448 124.017 119.800 -0.386 0.000 2.421 32 Q HA 0.224 4.603 4.340 0.065 0.000 0.242 32 Q C -0.801 175.064 176.000 -0.225 0.000 1.024 32 Q CA -0.077 55.600 55.803 -0.209 0.000 0.891 32 Q CB 0.740 29.418 28.738 -0.099 0.000 1.222 32 Q HN 0.694 nan 8.270 nan 0.000 0.483 33 W N 1.626 122.933 121.300 0.012 0.000 2.266 33 W HA 0.426 5.125 4.660 0.066 0.000 0.317 33 W C 1.200 177.737 176.519 0.030 0.000 1.310 33 W CA -0.257 57.100 57.345 0.020 0.000 1.207 33 W CB 0.662 30.135 29.460 0.020 0.000 1.199 33 W HN 0.633 nan 8.180 nan 0.000 0.544 34 G N 1.256 110.215 108.800 0.265 0.000 2.531 34 G HA2 0.313 4.312 3.960 0.065 0.000 0.253 34 G HA3 0.313 4.312 3.960 0.065 0.000 0.253 34 G C -1.033 173.988 174.900 0.202 0.000 1.439 34 G CA -0.513 44.710 45.100 0.204 0.000 1.056 34 G HN 0.357 nan 8.290 nan 0.000 0.555 35 E N -0.969 119.321 120.200 0.151 0.000 2.073 35 E HA 0.255 4.643 4.350 0.065 0.000 0.269 35 E C 1.102 177.756 176.600 0.089 0.000 0.917 35 E CA -0.516 55.934 56.400 0.083 0.000 0.757 35 E CB 1.505 31.209 29.700 0.006 0.000 1.111 35 E HN 0.440 nan 8.360 nan 0.000 0.410 36 Q N 3.284 123.157 119.800 0.122 0.000 2.156 36 Q HA -0.246 4.133 4.340 0.065 0.000 0.211 36 Q C 0.510 176.549 176.000 0.065 0.000 0.995 36 Q CA 2.565 58.448 55.803 0.134 0.000 0.877 36 Q CB 0.024 28.810 28.738 0.081 0.000 0.920 36 Q HN 0.619 nan 8.270 nan 0.000 0.416 37 D N 0.005 120.402 120.400 -0.006 0.000 2.378 37 D HA -0.096 4.582 4.640 0.065 0.000 0.222 37 D C 0.721 176.942 176.300 -0.132 0.000 0.980 37 D CA 0.776 54.748 54.000 -0.046 0.000 0.907 37 D CB -0.197 40.578 40.800 -0.042 0.000 0.899 37 D HN 0.392 nan 8.370 nan 0.000 0.527 38 D N -0.688 119.543 120.400 -0.280 0.000 2.312 38 D HA -0.093 4.586 4.640 0.065 0.000 0.211 38 D C -0.163 175.721 176.300 -0.694 0.000 0.964 38 D CA 0.716 54.371 54.000 -0.575 0.000 0.877 38 D CB 0.123 40.341 40.800 -0.969 0.000 0.924 38 D HN 0.308 nan 8.370 nan 0.000 0.515 39 Y N 0.513 120.825 120.300 0.020 0.000 2.338 39 Y HA 0.406 4.995 4.550 0.065 0.000 0.333 39 Y C 0.149 176.054 175.900 0.009 0.000 0.968 39 Y CA -0.912 57.202 58.100 0.023 0.000 1.123 39 Y CB 1.357 39.842 38.460 0.041 0.000 1.165 39 Y HN -0.322 nan 8.280 nan 0.000 0.452 40 E N 2.109 122.387 120.200 0.129 0.000 2.183 40 E HA 0.495 4.883 4.350 0.065 0.000 0.271 40 E C -1.007 175.624 176.600 0.053 0.000 0.919 40 E CA -1.089 55.346 56.400 0.058 0.000 0.781 40 E CB 2.694 32.407 29.700 0.022 0.000 1.140 40 E HN 0.313 nan 8.360 nan 0.000 0.402 41 V N 3.620 123.530 119.914 -0.007 0.000 2.572 41 V HA -0.041 4.118 4.120 0.065 0.000 0.291 41 V C 0.930 177.033 176.094 0.014 0.000 1.039 41 V CA 0.321 62.600 62.300 -0.035 0.000 1.055 41 V CB 1.158 32.831 31.823 -0.249 0.000 0.969 41 V HN 0.627 nan 8.190 nan 0.000 0.482 42 V N 5.259 125.217 119.914 0.074 0.000 2.627 42 V HA 0.228 4.387 4.120 0.065 0.000 0.239 42 V C 0.628 176.787 176.094 0.109 0.000 1.077 42 V CA 0.985 63.327 62.300 0.070 0.000 1.103 42 V CB -0.026 31.826 31.823 0.048 0.000 0.802 42 V HN 1.014 nan 8.190 nan 0.000 0.482 43 R N 0.152 120.764 120.500 0.186 0.000 2.692 43 R HA 0.463 4.841 4.340 0.065 0.000 0.269 43 R C -0.945 175.556 176.300 0.334 0.000 1.030 43 R CA -0.847 55.385 56.100 0.221 0.000 0.882 43 R CB 1.706 32.086 30.300 0.133 0.000 1.250 43 R HN 0.025 nan 8.270 nan 0.000 0.465 44 K N 1.008 121.582 120.400 0.291 0.000 2.350 44 K HA 0.171 4.529 4.320 0.065 0.000 0.279 44 K C 0.514 177.083 176.600 -0.051 0.000 1.027 44 K CA 0.015 56.312 56.287 0.016 0.000 0.969 44 K CB 1.189 33.671 32.500 -0.029 0.000 0.954 44 K HN 0.585 nan 8.250 nan 0.000 0.474 45 V N 0.068 119.887 119.914 -0.158 0.000 3.539 45 V HA 0.484 4.643 4.120 0.065 0.000 0.262 45 V C 0.462 176.497 176.094 -0.099 0.000 1.381 45 V CA 0.527 62.788 62.300 -0.065 0.000 1.060 45 V CB 0.247 32.080 31.823 0.016 0.000 0.842 45 V HN 0.805 nan 8.190 nan 0.000 0.445 46 G N 0.734 109.428 108.800 -0.178 0.000 2.495 46 G HA2 0.740 4.739 3.960 0.065 0.000 0.294 46 G HA3 0.740 4.739 3.960 0.065 0.000 0.294 46 G C -1.689 173.110 174.900 -0.169 0.000 1.397 46 G CA -0.451 44.572 45.100 -0.130 0.000 0.790 46 G HN 0.802 nan 8.290 nan 0.000 0.486 47 R N -1.549 118.889 120.500 -0.103 0.000 2.664 47 R HA 0.805 5.184 4.340 0.065 0.000 0.266 47 R C -0.196 176.068 176.300 -0.059 0.000 1.046 47 R CA -0.208 55.837 56.100 -0.091 0.000 0.885 47 R CB 0.968 31.214 30.300 -0.089 0.000 1.254 47 R HN 1.575 nan 8.270 nan 0.000 0.465 48 G N 0.418 109.185 108.800 -0.056 0.000 2.949 48 G HA2 0.342 4.340 3.960 0.065 0.000 0.285 48 G HA3 0.342 4.340 3.960 0.065 0.000 0.285 48 G C -0.558 174.240 174.900 -0.171 0.000 1.395 48 G CA -1.129 43.918 45.100 -0.088 0.000 0.901 48 G HN 0.456 nan 8.290 nan 0.000 0.519 49 K N -1.145 119.043 120.400 -0.354 0.000 2.211 49 K HA -0.091 4.268 4.320 0.065 0.000 0.204 49 K C 1.095 177.320 176.600 -0.625 0.000 1.047 49 K CA 1.626 57.554 56.287 -0.598 0.000 0.935 49 K CB -0.157 31.748 32.500 -0.993 0.000 0.728 49 K HN 0.519 nan 8.250 nan 0.000 0.452 50 Y N -0.499 119.813 120.300 0.019 0.000 2.467 50 Y HA 0.158 4.746 4.550 0.064 0.000 0.250 50 Y C 0.364 176.296 175.900 0.053 0.000 1.155 50 Y CA -0.565 57.556 58.100 0.036 0.000 1.249 50 Y CB 0.558 39.039 38.460 0.035 0.000 1.146 50 Y HN -0.085 nan 8.280 nan 0.000 0.524 51 S N -1.367 114.402 115.700 0.116 0.000 2.595 51 S HA 0.501 5.010 4.470 0.065 0.000 0.270 51 S C -1.333 173.301 174.600 0.058 0.000 1.145 51 S CA -1.181 57.093 58.200 0.123 0.000 0.825 51 S CB 2.222 65.507 63.200 0.142 0.000 1.107 51 S HN 0.127 nan 8.310 nan 0.000 0.461 52 E N 0.228 120.475 120.200 0.079 0.000 2.227 52 E HA 0.716 5.104 4.350 0.065 0.000 0.268 52 E C -1.427 175.068 176.600 -0.176 0.000 0.907 52 E CA -1.086 55.270 56.400 -0.073 0.000 0.786 52 E CB 2.295 32.031 29.700 0.061 0.000 1.191 52 E HN 0.476 nan 8.360 nan 0.000 0.411 53 V N 3.365 122.964 119.914 -0.526 0.000 2.638 53 V HA 0.474 4.633 4.120 0.065 0.000 0.306 53 V C -1.201 174.557 176.094 -0.560 0.000 1.052 53 V CA -0.736 61.389 62.300 -0.292 0.000 0.885 53 V CB 0.943 32.704 31.823 -0.104 0.000 0.999 53 V HN 0.526 nan 8.190 nan 0.000 0.424 54 F N 1.401 121.412 119.950 0.102 0.000 2.551 54 F HA 0.486 5.052 4.527 0.065 0.000 0.316 54 F C 0.314 176.192 175.800 0.130 0.000 1.089 54 F CA -0.735 57.326 58.000 0.101 0.000 0.915 54 F CB 1.752 40.805 39.000 0.088 0.000 1.186 54 F HN 0.503 nan 8.300 nan 0.000 0.456 55 E N 1.311 121.689 120.200 0.297 0.000 2.360 55 E HA 0.502 4.890 4.350 0.065 0.000 0.269 55 E C -0.205 176.511 176.600 0.194 0.000 1.022 55 E CA -0.100 56.448 56.400 0.247 0.000 0.887 55 E CB 0.869 30.674 29.700 0.174 0.000 0.990 55 E HN 0.846 nan 8.360 nan 0.000 0.426 56 G N 3.475 112.359 108.800 0.140 0.000 2.816 56 G HA2 0.576 4.575 3.960 0.065 0.000 0.288 56 G HA3 0.576 4.575 3.960 0.065 0.000 0.288 56 G C -1.371 173.566 174.900 0.061 0.000 1.334 56 G CA -0.801 44.367 45.100 0.115 0.000 0.978 56 G HN 0.615 nan 8.290 nan 0.000 0.493 57 I N 0.345 120.967 120.570 0.087 0.000 2.545 57 I HA 0.365 4.574 4.170 0.065 0.000 0.292 57 I C -0.932 175.266 176.117 0.136 0.000 1.040 57 I CA -1.093 60.251 61.300 0.073 0.000 1.068 57 I CB 2.103 40.119 38.000 0.026 0.000 1.251 57 I HN 0.412 nan 8.210 nan 0.000 0.424 58 N N 6.384 125.168 118.700 0.142 0.000 2.401 58 N HA 0.054 4.833 4.740 0.065 0.000 0.255 58 N C 0.874 176.385 175.510 0.003 0.000 1.110 58 N CA -0.125 52.995 53.050 0.116 0.000 0.949 58 N CB 1.645 40.229 38.487 0.161 0.000 1.110 58 N HN 0.597 nan 8.380 nan 0.000 0.490 59 V N 2.209 122.085 119.914 -0.063 0.000 2.759 59 V HA -0.118 4.041 4.120 0.065 0.000 0.256 59 V C 1.271 177.335 176.094 -0.050 0.000 1.080 59 V CA 1.481 63.749 62.300 -0.052 0.000 1.101 59 V CB -0.697 31.087 31.823 -0.064 0.000 0.698 59 V HN 0.516 nan 8.190 nan 0.000 0.477 60 N N 2.958 121.619 118.700 -0.065 0.000 2.106 60 N HA -0.130 4.649 4.740 0.065 0.000 0.188 60 N C 1.346 176.847 175.510 -0.016 0.000 1.029 60 N CA 1.859 54.884 53.050 -0.042 0.000 0.848 60 N CB -0.393 38.065 38.487 -0.049 0.000 1.007 60 N HN 0.815 nan 8.380 nan 0.000 0.423 61 N N -0.820 117.879 118.700 -0.001 0.000 2.184 61 N HA 0.108 4.887 4.740 0.065 0.000 0.206 61 N C -0.653 174.865 175.510 0.014 0.000 1.151 61 N CA -0.191 52.865 53.050 0.011 0.000 0.878 61 N CB -0.186 38.314 38.487 0.022 0.000 1.014 61 N HN 0.043 nan 8.380 nan 0.000 0.512 62 N N -0.328 118.378 118.700 0.010 0.000 2.713 62 N HA -0.220 4.559 4.740 0.065 0.000 0.251 62 N C -0.845 174.673 175.510 0.013 0.000 1.117 62 N CA 0.885 53.940 53.050 0.009 0.000 0.770 62 N CB -1.049 37.439 38.487 0.003 0.000 1.137 62 N HN 0.631 nan 8.380 nan 0.000 0.566 63 E N 0.896 121.113 120.200 0.029 0.000 2.349 63 E HA 0.251 4.640 4.350 0.065 0.000 0.265 63 E C 0.108 176.721 176.600 0.022 0.000 1.064 63 E CA -0.292 56.127 56.400 0.032 0.000 0.886 63 E CB 0.884 30.619 29.700 0.059 0.000 1.036 63 E HN 0.052 nan 8.360 nan 0.000 0.413 64 K N 1.097 121.480 120.400 -0.028 0.000 2.168 64 K HA 0.323 4.681 4.320 0.065 0.000 0.258 64 K C -0.449 176.167 176.600 0.027 0.000 1.010 64 K CA -0.491 55.723 56.287 -0.123 0.000 0.929 64 K CB 0.526 32.751 32.500 -0.458 0.000 0.998 64 K HN 0.625 nan 8.250 nan 0.000 0.479 65 C N -0.769 118.570 119.300 0.064 0.000 3.336 65 C HA 0.639 5.137 4.460 0.065 0.000 0.339 65 C C -1.159 173.990 174.990 0.266 0.000 1.468 65 C CA -1.188 57.943 59.018 0.189 0.000 1.287 65 C CB 0.543 28.361 27.740 0.131 0.000 1.682 65 C HN 0.573 nan 8.230 nan 0.000 0.451 66 I N 1.714 122.456 120.570 0.287 0.000 2.433 66 I HA 0.511 4.720 4.170 0.065 0.000 0.292 66 I C -0.482 175.799 176.117 0.274 0.000 1.001 66 I CA -0.664 60.817 61.300 0.302 0.000 1.119 66 I CB 1.623 39.788 38.000 0.275 0.000 1.289 66 I HN 0.657 nan 8.210 nan 0.000 0.438 67 I N 5.823 126.560 120.570 0.278 0.000 2.378 67 I HA 0.337 4.546 4.170 0.065 0.000 0.291 67 I C 0.072 176.394 176.117 0.341 0.000 0.992 67 I CA -0.680 60.777 61.300 0.262 0.000 1.154 67 I CB 1.631 39.773 38.000 0.237 0.000 1.315 67 I HN 0.408 nan 8.210 nan 0.000 0.448 68 K N 8.009 128.598 120.400 0.315 0.000 2.389 68 K HA 0.534 4.892 4.320 0.065 0.000 0.261 68 K C -1.006 175.757 176.600 0.271 0.000 1.014 68 K CA -0.488 55.982 56.287 0.305 0.000 0.920 68 K CB 0.938 33.668 32.500 0.382 0.000 1.149 68 K HN 0.594 nan 8.250 nan 0.000 0.444 69 I N 6.437 127.188 120.570 0.302 0.000 2.312 69 I HA 0.157 4.366 4.170 0.065 0.000 0.291 69 I C 0.081 176.327 176.117 0.215 0.000 1.031 69 I CA -0.688 60.767 61.300 0.257 0.000 1.293 69 I CB 0.761 38.938 38.000 0.296 0.000 1.403 69 I HN 0.448 nan 8.210 nan 0.000 0.484 70 L N 7.012 128.345 121.223 0.184 0.000 2.371 70 L HA 0.312 4.691 4.340 0.065 0.000 0.272 70 L C 0.538 177.499 176.870 0.151 0.000 1.124 70 L CA -0.568 54.376 54.840 0.172 0.000 0.816 70 L CB 0.580 42.736 42.059 0.162 0.000 1.129 70 L HN 0.565 nan 8.230 nan 0.000 0.448 71 K N 2.760 123.253 120.400 0.154 0.000 2.138 71 K HA 0.272 4.631 4.320 0.065 0.000 0.251 71 K C -2.242 174.434 176.600 0.128 0.000 1.015 71 K CA -1.609 54.758 56.287 0.132 0.000 0.917 71 K CB 0.069 32.648 32.500 0.132 0.000 1.021 71 K HN 0.301 nan 8.250 nan 0.000 0.485 72 P HA -0.080 nan 4.420 nan 0.000 0.261 72 P C -1.089 176.270 177.300 0.097 0.000 1.183 72 P CA 0.176 63.329 63.100 0.089 0.000 0.761 72 P CB 0.501 32.244 31.700 0.070 0.000 0.785 73 V N 4.091 124.057 119.914 0.085 0.000 2.925 73 V HA 0.320 4.479 4.120 0.065 0.000 0.311 73 V C -0.556 175.575 176.094 0.061 0.000 1.104 73 V CA -1.068 61.274 62.300 0.071 0.000 0.954 73 V CB 2.198 34.062 31.823 0.068 0.000 1.022 73 V HN 0.347 nan 8.190 nan 0.000 0.427 74 K N 3.440 123.868 120.400 0.047 0.000 2.382 74 K HA 0.125 4.483 4.320 0.065 0.000 0.275 74 K C 0.774 177.413 176.600 0.064 0.000 1.009 74 K CA -0.003 56.314 56.287 0.051 0.000 0.970 74 K CB 0.922 33.448 32.500 0.044 0.000 0.934 74 K HN 0.652 nan 8.250 nan 0.000 0.479 75 K N 2.789 123.234 120.400 0.075 0.000 2.074 75 K HA -0.225 4.134 4.320 0.065 0.000 0.209 75 K C 1.673 178.337 176.600 0.108 0.000 1.048 75 K CA 1.743 58.086 56.287 0.094 0.000 0.926 75 K CB 0.089 32.644 32.500 0.091 0.000 0.713 75 K HN 0.377 nan 8.250 nan 0.000 0.444 76 K N 0.481 120.951 120.400 0.116 0.000 2.032 76 K HA -0.221 4.138 4.320 0.065 0.000 0.209 76 K C 2.142 178.834 176.600 0.153 0.000 1.048 76 K CA 1.821 58.219 56.287 0.185 0.000 0.927 76 K CB -0.087 32.520 32.500 0.180 0.000 0.712 76 K HN 0.081 nan 8.250 nan 0.000 0.441 77 K N 0.652 121.093 120.400 0.068 0.000 2.002 77 K HA -0.179 4.180 4.320 0.065 0.000 0.209 77 K C 2.120 178.703 176.600 -0.028 0.000 1.048 77 K CA 1.483 57.764 56.287 -0.010 0.000 0.930 77 K CB -0.176 32.298 32.500 -0.043 0.000 0.714 77 K HN 0.036 nan 8.250 nan 0.000 0.438 78 I N 1.770 122.349 120.570 0.016 0.000 2.315 78 I HA -0.215 3.993 4.170 0.065 0.000 0.248 78 I C 1.706 177.834 176.117 0.018 0.000 1.117 78 I CA 1.570 62.885 61.300 0.025 0.000 1.404 78 I CB -0.011 38.030 38.000 0.069 0.000 1.071 78 I HN 0.116 nan 8.210 nan 0.000 0.419 79 K N -0.294 120.141 120.400 0.058 0.000 2.211 79 K HA -0.161 4.198 4.320 0.065 0.000 0.203 79 K C 2.280 178.894 176.600 0.022 0.000 1.050 79 K CA 0.915 57.249 56.287 0.077 0.000 0.945 79 K CB -0.170 32.445 32.500 0.191 0.000 0.732 79 K HN 0.297 nan 8.250 nan 0.000 0.451 80 R N 1.556 121.946 120.500 -0.183 0.000 2.075 80 R HA -0.170 4.208 4.340 0.065 0.000 0.232 80 R C 2.118 178.293 176.300 -0.209 0.000 1.126 80 R CA 1.673 57.445 56.100 -0.547 0.000 0.963 80 R CB 0.023 29.801 30.300 -0.870 0.000 0.858 80 R HN 0.208 nan 8.270 nan 0.000 0.435 81 E N 0.327 120.455 120.200 -0.120 0.000 2.072 81 E HA -0.176 4.213 4.350 0.065 0.000 0.191 81 E C 1.991 178.575 176.600 -0.027 0.000 0.985 81 E CA 1.341 57.718 56.400 -0.037 0.000 0.801 81 E CB -0.062 29.645 29.700 0.012 0.000 0.750 81 E HN 0.407 nan 8.360 nan 0.000 0.452 82 I N 0.793 121.340 120.570 -0.038 0.000 2.179 82 I HA -0.256 3.953 4.170 0.065 0.000 0.242 82 I C 2.616 178.695 176.117 -0.064 0.000 1.088 82 I CA 1.242 62.502 61.300 -0.067 0.000 1.357 82 I CB -0.254 37.688 38.000 -0.097 0.000 1.051 82 I HN 0.053 nan 8.210 nan 0.000 0.409 83 K N 1.638 122.029 120.400 -0.014 0.000 2.057 83 K HA -0.139 4.220 4.320 0.065 0.000 0.207 83 K C 1.892 178.486 176.600 -0.010 0.000 1.049 83 K CA 1.593 57.896 56.287 0.027 0.000 0.931 83 K CB -0.357 32.243 32.500 0.166 0.000 0.714 83 K HN 0.243 nan 8.250 nan 0.000 0.440 84 I N 0.358 120.888 120.570 -0.066 0.000 2.163 84 I HA -0.311 3.897 4.170 0.065 0.000 0.243 84 I C 2.100 178.061 176.117 -0.260 0.000 1.085 84 I CA 1.270 62.439 61.300 -0.219 0.000 1.347 84 I CB -0.235 37.601 38.000 -0.273 0.000 1.044 84 I HN 0.155 nan 8.210 nan 0.000 0.408 85 L N -0.083 121.004 121.223 -0.226 0.000 2.079 85 L HA -0.271 4.108 4.340 0.065 0.000 0.210 85 L C 2.663 179.423 176.870 -0.183 0.000 1.081 85 L CA 1.504 56.188 54.840 -0.261 0.000 0.752 85 L CB -0.565 41.411 42.059 -0.138 0.000 0.896 85 L HN 0.340 nan 8.230 nan 0.000 0.433 86 Q N -0.489 119.235 119.800 -0.125 0.000 2.046 86 Q HA -0.160 4.219 4.340 0.065 0.000 0.200 86 Q C 2.019 177.995 176.000 -0.040 0.000 0.975 86 Q CA 1.273 57.026 55.803 -0.083 0.000 0.836 86 Q CB -0.135 28.558 28.738 -0.074 0.000 0.896 86 Q HN 0.487 nan 8.270 nan 0.000 0.428 87 N N 0.320 118.999 118.700 -0.033 0.000 2.149 87 N HA -0.080 4.699 4.740 0.065 0.000 0.188 87 N C 0.734 176.299 175.510 0.091 0.000 1.019 87 N CA 0.946 54.034 53.050 0.063 0.000 0.857 87 N CB -0.066 38.435 38.487 0.025 0.000 0.997 87 N HN 0.135 nan 8.380 nan 0.000 0.426 91 G N 1.464 110.023 108.800 -0.401 0.000 2.554 91 G HA2 0.480 4.479 3.960 0.065 0.000 0.238 91 G HA3 0.480 4.479 3.960 0.065 0.000 0.238 91 G C -1.999 172.576 174.900 -0.541 0.000 1.259 91 G CA -0.594 43.900 45.100 -1.010 0.000 0.843 91 G HN 0.108 nan 8.290 nan 0.000 0.582 92 P HA 0.037 nan 4.420 nan 0.000 0.267 92 P C -0.089 177.120 177.300 -0.151 0.000 1.209 92 P CA -0.077 62.876 63.100 -0.244 0.000 0.763 92 P CB 0.540 32.113 31.700 -0.211 0.000 0.816 93 N N 0.207 118.854 118.700 -0.089 0.000 2.713 93 N HA -0.140 4.639 4.740 0.065 0.000 0.251 93 N C -0.092 175.436 175.510 0.030 0.000 1.117 93 N CA 0.972 54.004 53.050 -0.030 0.000 0.770 93 N CB -1.374 37.084 38.487 -0.048 0.000 1.137 93 N HN 0.444 nan 8.380 nan 0.000 0.566 94 I N 0.818 121.399 120.570 0.018 0.000 2.371 94 I HA 0.170 4.379 4.170 0.065 0.000 0.290 94 I C 1.345 177.506 176.117 0.074 0.000 1.028 94 I CA -0.776 60.579 61.300 0.093 0.000 1.345 94 I CB 1.084 39.062 38.000 -0.038 0.000 1.407 94 I HN -0.175 nan 8.210 nan 0.000 0.501 95 V N 8.152 128.163 119.914 0.162 0.000 2.681 95 V HA -0.109 4.050 4.120 0.065 0.000 0.306 95 V C 0.723 176.911 176.094 0.158 0.000 1.077 95 V CA 0.315 62.705 62.300 0.150 0.000 1.224 95 V CB -0.041 31.864 31.823 0.136 0.000 0.879 95 V HN 0.667 nan 8.190 nan 0.000 0.494 96 K N 6.230 126.728 120.400 0.163 0.000 2.276 96 K HA 0.332 4.691 4.320 0.065 0.000 0.285 96 K C -0.522 176.176 176.600 0.163 0.000 1.062 96 K CA -0.622 55.731 56.287 0.110 0.000 0.918 96 K CB 1.296 33.832 32.500 0.060 0.000 1.055 96 K HN 0.575 nan 8.250 nan 0.000 0.477 97 L N 5.189 126.413 121.223 0.001 0.000 2.315 97 L HA 0.052 4.431 4.340 0.065 0.000 0.283 97 L C 0.213 176.958 176.870 -0.209 0.000 1.089 97 L CA 0.143 54.800 54.840 -0.304 0.000 0.833 97 L CB 0.453 42.310 42.059 -0.336 0.000 1.170 97 L HN 0.608 nan 8.230 nan 0.000 0.442 98 L N 3.393 124.488 121.223 -0.214 0.000 2.408 98 L HA 0.409 4.788 4.340 0.065 0.000 0.215 98 L C 0.287 177.090 176.870 -0.112 0.000 1.081 98 L CA 0.646 55.420 54.840 -0.111 0.000 0.840 98 L CB -0.799 41.228 42.059 -0.053 0.000 1.002 98 L HN 0.685 nan 8.230 nan 0.000 0.468 99 D N -1.872 118.410 120.400 -0.195 0.000 2.653 99 D HA 0.477 5.155 4.640 0.065 0.000 0.258 99 D C -1.337 174.849 176.300 -0.189 0.000 1.252 99 D CA -0.277 53.645 54.000 -0.130 0.000 0.777 99 D CB 2.064 42.857 40.800 -0.011 0.000 1.339 99 D HN -0.192 nan 8.370 nan 0.000 0.422 100 I N 1.307 121.821 120.570 -0.094 0.000 2.571 100 I HA 0.507 4.716 4.170 0.065 0.000 0.289 100 I C -0.208 176.012 176.117 0.171 0.000 1.115 100 I CA -0.918 60.336 61.300 -0.076 0.000 1.045 100 I CB 1.939 39.769 38.000 -0.284 0.000 1.238 100 I HN 0.233 nan 8.210 nan 0.000 0.424 101 V N 3.221 123.325 119.914 0.316 0.000 3.167 101 V HA 0.822 4.981 4.120 0.065 0.000 0.310 101 V C -1.076 175.247 176.094 0.382 0.000 1.207 101 V CA -0.763 61.793 62.300 0.426 0.000 1.059 101 V CB 2.345 34.351 31.823 0.305 0.000 1.079 101 V HN 0.947 nan 8.190 nan 0.000 0.446 102 R N 0.221 120.808 120.500 0.146 0.000 2.680 102 R HA 0.521 4.900 4.340 0.065 0.000 0.269 102 R C -1.709 174.556 176.300 -0.059 0.000 1.026 102 R CA -0.456 55.613 56.100 -0.051 0.000 0.889 102 R CB 1.857 31.876 30.300 -0.468 0.000 1.241 102 R HN 0.832 nan 8.270 nan 0.000 0.463 103 D N 1.131 121.503 120.400 -0.046 0.000 2.390 103 D HA -0.029 4.650 4.640 0.065 0.000 0.249 103 D C 1.051 177.313 176.300 -0.062 0.000 1.144 103 D CA -0.016 53.969 54.000 -0.025 0.000 0.880 103 D CB 1.612 42.415 40.800 0.006 0.000 1.182 103 D HN 0.570 nan 8.370 nan 0.000 0.451 104 Q N 2.868 122.645 119.800 -0.038 0.000 2.020 104 Q HA -0.237 4.142 4.340 0.065 0.000 0.202 104 Q C 1.458 177.441 176.000 -0.029 0.000 0.982 104 Q CA 2.066 57.839 55.803 -0.049 0.000 0.838 104 Q CB -0.482 28.244 28.738 -0.020 0.000 0.899 104 Q HN 0.816 nan 8.270 nan 0.000 0.423 105 H N -0.832 118.206 119.070 -0.053 0.000 2.326 105 H HA 0.013 4.607 4.556 0.064 0.000 0.301 105 H C 1.831 177.134 175.328 -0.041 0.000 1.081 105 H CA 2.316 58.340 56.048 -0.041 0.000 1.334 105 H CB -0.077 29.669 29.762 -0.028 0.000 1.385 105 H HN 0.394 nan 8.280 nan 0.000 0.504 106 S N -1.218 114.475 115.700 -0.012 0.000 2.503 106 S HA 0.104 4.613 4.470 0.065 0.000 0.217 106 S C 1.153 175.704 174.600 -0.081 0.000 0.999 106 S CA 0.506 58.675 58.200 -0.051 0.000 0.914 106 S CB 0.324 63.550 63.200 0.044 0.000 0.782 106 S HN 0.383 nan 8.310 nan 0.000 0.520 107 K N 0.903 121.241 120.400 -0.104 0.000 3.426 107 K HA -0.123 4.236 4.320 0.065 0.000 0.315 107 K C -0.391 176.152 176.600 -0.096 0.000 1.293 107 K CA 1.102 57.300 56.287 -0.148 0.000 0.955 107 K CB -2.764 29.647 32.500 -0.149 0.000 1.238 107 K HN 0.586 nan 8.250 nan 0.000 0.441 108 T N 3.035 117.569 114.554 -0.033 0.000 2.738 108 T HA 0.098 4.487 4.350 0.065 0.000 0.277 108 T C -2.238 172.485 174.700 0.040 0.000 0.981 108 T CA -0.384 61.729 62.100 0.022 0.000 1.211 108 T CB 0.458 69.353 68.868 0.045 0.000 0.932 108 T HN 0.096 nan 8.240 nan 0.000 0.522 109 P HA 0.380 nan 4.420 nan 0.000 0.284 109 P C -0.936 176.477 177.300 0.188 0.000 1.253 109 P CA -0.662 62.559 63.100 0.202 0.000 0.800 109 P CB 0.989 32.886 31.700 0.328 0.000 0.961 110 S N 2.058 117.875 115.700 0.196 0.000 2.502 110 S HA 0.514 5.023 4.470 0.065 0.000 0.304 110 S C -0.093 174.562 174.600 0.092 0.000 1.097 110 S CA -0.710 57.581 58.200 0.153 0.000 1.045 110 S CB 0.653 63.932 63.200 0.132 0.000 1.019 110 S HN 0.269 nan 8.310 nan 0.000 0.481 111 L N 3.476 124.732 121.223 0.055 0.000 2.307 111 L HA 0.539 4.918 4.340 0.065 0.000 0.282 111 L C -0.666 176.073 176.870 -0.218 0.000 1.051 111 L CA -0.778 53.974 54.840 -0.146 0.000 0.804 111 L CB 0.575 42.525 42.059 -0.183 0.000 1.197 111 L HN 0.402 nan 8.230 nan 0.000 0.431 112 I N 2.947 123.269 120.570 -0.414 0.000 2.378 112 I HA 0.435 4.643 4.170 0.065 0.000 0.291 112 I C -0.283 175.601 176.117 -0.389 0.000 0.992 112 I CA -0.251 60.836 61.300 -0.355 0.000 1.154 112 I CB 1.225 38.848 38.000 -0.629 0.000 1.315 112 I HN 0.356 nan 8.210 nan 0.000 0.448 113 F N 2.930 122.856 119.950 -0.040 0.000 2.598 113 F HA 0.365 4.930 4.527 0.064 0.000 0.327 113 F C 0.778 176.602 175.800 0.040 0.000 1.057 113 F CA -0.926 57.077 58.000 0.005 0.000 0.957 113 F CB 1.025 40.048 39.000 0.038 0.000 1.278 113 F HN 0.498 nan 8.300 nan 0.000 0.484 114 E N 0.471 120.828 120.200 0.262 0.000 2.459 114 E HA -0.097 4.292 4.350 0.065 0.000 0.264 114 E C -1.434 175.310 176.600 0.241 0.000 1.055 114 E CA -0.241 56.284 56.400 0.208 0.000 0.957 114 E CB 0.493 30.285 29.700 0.153 0.000 0.952 114 E HN 0.578 nan 8.360 nan 0.000 0.448 115 Y N 2.633 122.994 120.300 0.101 0.000 2.304 115 Y HA 0.349 4.938 4.550 0.066 0.000 0.328 115 Y C -0.920 175.021 175.900 0.068 0.000 1.123 115 Y CA -0.605 57.545 58.100 0.084 0.000 1.218 115 Y CB 1.017 39.525 38.460 0.080 0.000 1.207 115 Y HN 0.340 nan 8.280 nan 0.000 0.495 116 V N 6.217 125.770 119.914 -0.602 0.000 2.487 116 V HA 0.167 4.325 4.120 0.065 0.000 0.298 116 V C -0.511 175.104 176.094 -0.800 0.000 1.028 116 V CA -1.218 60.798 62.300 -0.472 0.000 0.860 116 V CB 1.583 33.269 31.823 -0.229 0.000 0.991 116 V HN 0.754 nan 8.190 nan 0.000 0.427 117 N N 4.137 122.539 118.700 -0.496 0.000 2.739 117 N HA 0.049 4.828 4.740 0.065 0.000 0.266 117 N C -0.077 175.353 175.510 -0.132 0.000 1.168 117 N CA 0.093 52.981 53.050 -0.271 0.000 1.055 117 N CB -0.228 38.285 38.487 0.043 0.000 1.393 117 N HN 0.775 nan 8.380 nan 0.000 0.514 118 N N 1.027 119.628 118.700 -0.164 0.000 2.518 118 N HA 0.127 4.906 4.740 0.065 0.000 0.266 118 N C -0.996 174.483 175.510 -0.052 0.000 1.196 118 N CA 0.176 53.167 53.050 -0.098 0.000 0.947 118 N CB 0.601 39.022 38.487 -0.110 0.000 1.098 118 N HN 0.190 nan 8.380 nan 0.000 0.450 119 T N 2.171 116.700 114.554 -0.041 0.000 2.756 119 T HA 0.109 4.498 4.350 0.065 0.000 0.290 119 T C -0.754 173.898 174.700 -0.079 0.000 0.985 119 T CA -0.487 61.588 62.100 -0.042 0.000 0.955 119 T CB 0.461 69.320 68.868 -0.015 0.000 0.930 119 T HN 0.606 nan 8.240 nan 0.000 0.451 120 D N 2.442 122.779 120.400 -0.104 0.000 2.772 120 D HA -0.154 4.525 4.640 0.065 0.000 0.227 120 D C 1.143 177.272 176.300 -0.286 0.000 1.114 120 D CA -0.055 53.839 54.000 -0.176 0.000 0.832 120 D CB 0.177 40.854 40.800 -0.205 0.000 1.154 120 D HN 0.543 nan 8.370 nan 0.000 0.514 121 F N 3.345 123.048 119.950 -0.412 0.000 2.250 121 F HA -0.077 4.490 4.527 0.066 0.000 0.301 121 F C 1.645 177.075 175.800 -0.617 0.000 1.077 121 F CA 0.757 58.304 58.000 -0.755 0.000 1.348 121 F CB -0.345 37.889 39.000 -1.277 0.000 1.040 121 F HN 0.191 nan 8.300 nan 0.000 0.509 122 K N 0.805 120.435 120.400 -1.283 0.000 2.288 122 K HA 0.075 4.434 4.320 0.065 0.000 0.201 122 K C 2.117 178.463 176.600 -0.424 0.000 1.048 122 K CA 0.934 56.663 56.287 -0.930 0.000 0.956 122 K CB -0.242 31.761 32.500 -0.828 0.000 0.746 122 K HN 0.392 nan 8.250 nan 0.000 0.461 123 V N 0.588 120.297 119.914 -0.340 0.000 2.949 123 V HA -0.080 4.078 4.120 0.065 0.000 0.245 123 V C 1.976 178.018 176.094 -0.087 0.000 1.086 123 V CA 0.475 62.675 62.300 -0.166 0.000 1.097 123 V CB 0.032 31.772 31.823 -0.139 0.000 0.762 123 V HN 0.087 nan 8.190 nan 0.000 0.470 124 L N -0.903 120.265 121.223 -0.091 0.000 2.068 124 L HA -0.030 4.348 4.340 0.065 0.000 0.204 124 L C 2.362 179.314 176.870 0.137 0.000 1.076 124 L CA 2.100 56.942 54.840 0.002 0.000 0.753 124 L CB -0.683 41.368 42.059 -0.013 0.000 0.910 124 L HN 0.267 nan 8.230 nan 0.000 0.439 125 Y N 0.460 120.732 120.300 -0.047 0.000 2.181 125 Y HA -0.064 4.526 4.550 0.067 0.000 0.288 125 Y C -0.212 175.688 175.900 -0.000 0.000 1.146 125 Y CA 0.543 58.638 58.100 -0.008 0.000 1.164 125 Y CB -2.491 36.004 38.460 0.058 0.000 0.982 125 Y HN 0.290 nan 8.280 nan 0.000 0.515 126 P HA -0.127 nan 4.420 nan 0.000 0.223 126 P C 1.586 178.942 177.300 0.094 0.000 1.144 126 P CA 2.213 65.373 63.100 0.101 0.000 0.783 126 P CB -0.280 31.454 31.700 0.056 0.000 0.771 127 T N -3.998 110.609 114.554 0.090 0.000 3.043 127 T HA 0.052 4.441 4.350 0.065 0.000 0.263 127 T C 0.773 175.544 174.700 0.119 0.000 1.094 127 T CA 0.124 62.282 62.100 0.096 0.000 1.127 127 T CB -0.846 68.079 68.868 0.095 0.000 0.905 127 T HN -0.058 nan 8.240 nan 0.000 0.490 128 L N 3.475 124.758 121.223 0.100 0.000 2.456 128 L HA 0.287 4.666 4.340 0.065 0.000 0.272 128 L C 1.254 178.203 176.870 0.133 0.000 1.189 128 L CA -0.657 54.254 54.840 0.119 0.000 0.846 128 L CB 0.408 42.506 42.059 0.066 0.000 1.111 128 L HN 0.343 nan 8.230 nan 0.000 0.475 129 T N -2.418 112.232 114.554 0.159 0.000 2.788 129 T HA 0.010 4.398 4.350 0.065 0.000 0.287 129 T C 0.781 175.548 174.700 0.112 0.000 1.007 129 T CA -0.390 61.802 62.100 0.153 0.000 1.005 129 T CB 1.139 70.100 68.868 0.155 0.000 1.012 129 T HN 0.711 nan 8.240 nan 0.000 0.530 130 D N -0.554 119.906 120.400 0.101 0.000 2.104 130 D HA -0.227 4.452 4.640 0.065 0.000 0.194 130 D C 1.694 178.026 176.300 0.054 0.000 0.994 130 D CA 1.560 55.587 54.000 0.046 0.000 0.830 130 D CB -0.576 40.252 40.800 0.045 0.000 0.959 130 D HN 0.682 nan 8.370 nan 0.000 0.452 131 Y N 0.986 121.272 120.300 -0.023 0.000 2.165 131 Y HA -0.183 4.407 4.550 0.066 0.000 0.286 131 Y C 1.788 177.681 175.900 -0.012 0.000 1.155 131 Y CA 2.177 60.245 58.100 -0.052 0.000 1.164 131 Y CB -0.297 38.122 38.460 -0.069 0.000 0.978 131 Y HN -0.014 nan 8.280 nan 0.000 0.513 132 D N 0.041 120.492 120.400 0.085 0.000 2.178 132 D HA -0.171 4.508 4.640 0.065 0.000 0.201 132 D C 2.272 178.611 176.300 0.064 0.000 0.980 132 D CA 1.464 55.489 54.000 0.043 0.000 0.842 132 D CB -0.214 40.723 40.800 0.229 0.000 0.948 132 D HN 0.456 nan 8.370 nan 0.000 0.472 133 I N 0.769 121.380 120.570 0.069 0.000 2.163 133 I HA -0.228 3.981 4.170 0.065 0.000 0.240 133 I C 2.510 178.711 176.117 0.141 0.000 1.081 133 I CA 0.958 62.323 61.300 0.109 0.000 1.353 133 I CB -0.046 37.998 38.000 0.074 0.000 1.054 133 I HN -0.100 nan 8.210 nan 0.000 0.407 134 R N -0.245 120.250 120.500 -0.009 0.000 2.083 134 R HA -0.247 4.132 4.340 0.065 0.000 0.237 134 R C 2.403 178.685 176.300 -0.030 0.000 1.137 134 R CA 1.984 58.039 56.100 -0.075 0.000 0.951 134 R CB -0.824 29.140 30.300 -0.561 0.000 0.851 134 R HN 0.357 nan 8.270 nan 0.000 0.434 135 Y N 0.615 120.659 120.300 -0.426 0.000 2.128 135 Y HA -0.301 4.290 4.550 0.068 0.000 0.284 135 Y C 1.869 177.627 175.900 -0.237 0.000 1.154 135 Y CA 1.528 59.364 58.100 -0.439 0.000 1.149 135 Y CB -0.359 37.717 38.460 -0.640 0.000 0.976 135 Y HN -0.019 nan 8.280 nan 0.000 0.505 136 Y N -0.386 119.914 120.300 -0.000 0.000 2.263 136 Y HA -0.202 4.387 4.550 0.064 0.000 0.292 136 Y C 2.481 178.307 175.900 -0.123 0.000 1.130 136 Y CA 0.948 58.997 58.100 -0.085 0.000 1.179 136 Y CB -0.488 37.980 38.460 0.013 0.000 0.998 136 Y HN 0.147 nan 8.280 nan 0.000 0.532 137 I N -1.293 119.349 120.570 0.121 0.000 2.252 137 I HA -0.338 3.871 4.170 0.065 0.000 0.245 137 I C 2.179 178.212 176.117 -0.141 0.000 1.102 137 I CA 1.541 62.889 61.300 0.079 0.000 1.385 137 I CB -1.301 36.864 38.000 0.275 0.000 1.064 137 I HN 0.226 nan 8.210 nan 0.000 0.414 138 Y N 2.446 122.481 120.300 -0.441 0.000 2.114 138 Y HA -0.272 4.301 4.550 0.037 0.000 0.282 138 Y C 2.612 178.222 175.900 -0.484 0.000 1.165 138 Y CA 1.830 59.494 58.100 -0.727 0.000 1.148 138 Y CB -0.074 37.941 38.460 -0.743 0.000 0.972 138 Y HN 0.169 nan 8.280 nan 0.000 0.504 139 E N -0.209 119.781 120.200 -0.350 0.000 2.118 139 E HA -0.217 4.172 4.350 0.065 0.000 0.195 139 E C 2.164 178.621 176.600 -0.240 0.000 0.992 139 E CA 1.237 57.446 56.400 -0.318 0.000 0.804 139 E CB -0.636 28.883 29.700 -0.300 0.000 0.741 139 E HN 0.465 nan 8.360 nan 0.000 0.458 140 L N 0.589 121.694 121.223 -0.196 0.000 2.109 140 L HA -0.065 4.313 4.340 0.065 0.000 0.207 140 L C 2.199 178.938 176.870 -0.218 0.000 1.086 140 L CA 1.224 55.965 54.840 -0.164 0.000 0.760 140 L CB -0.512 41.474 42.059 -0.123 0.000 0.910 140 L HN 0.044 nan 8.230 nan 0.000 0.437 141 L N -0.620 120.421 121.223 -0.304 0.000 2.046 141 L HA -0.237 4.141 4.340 0.065 0.000 0.208 141 L C 2.589 179.259 176.870 -0.332 0.000 1.077 141 L CA 1.390 56.031 54.840 -0.331 0.000 0.747 141 L CB -0.586 41.198 42.059 -0.458 0.000 0.896 141 L HN 0.245 nan 8.230 nan 0.000 0.432 142 K N -0.010 120.145 120.400 -0.408 0.000 2.074 142 K HA -0.220 4.138 4.320 0.065 0.000 0.209 142 K C 2.207 178.715 176.600 -0.153 0.000 1.048 142 K CA 1.589 57.692 56.287 -0.306 0.000 0.926 142 K CB -0.318 31.992 32.500 -0.315 0.000 0.713 142 K HN 0.327 nan 8.250 nan 0.000 0.444 143 A N 1.340 124.081 122.820 -0.131 0.000 1.898 143 A HA -0.116 4.242 4.320 0.065 0.000 0.216 143 A C 2.146 179.715 177.584 -0.024 0.000 1.181 143 A CA 1.201 53.226 52.037 -0.020 0.000 0.620 143 A CB -0.546 18.461 19.000 0.012 0.000 0.819 143 A HN 0.144 nan 8.150 nan 0.000 0.442 144 L N -0.732 120.389 121.223 -0.171 0.000 2.027 144 L HA -0.167 4.212 4.340 0.065 0.000 0.206 144 L C 2.435 179.011 176.870 -0.490 0.000 1.074 144 L CA 1.752 56.358 54.840 -0.391 0.000 0.745 144 L CB -0.693 41.128 42.059 -0.398 0.000 0.898 144 L HN 0.466 nan 8.230 nan 0.000 0.433 145 D N -0.594 119.664 120.400 -0.237 0.000 2.104 145 D HA -0.298 4.381 4.640 0.065 0.000 0.194 145 D C 2.104 178.342 176.300 -0.103 0.000 0.994 145 D CA 1.381 55.326 54.000 -0.092 0.000 0.830 145 D CB -0.142 40.644 40.800 -0.023 0.000 0.959 145 D HN 0.247 nan 8.370 nan 0.000 0.452 146 Y N 0.993 121.191 120.300 -0.169 0.000 2.040 146 Y HA -0.365 4.220 4.550 0.058 0.000 0.275 146 Y C 2.764 178.577 175.900 -0.146 0.000 1.171 146 Y CA 2.384 60.394 58.100 -0.151 0.000 1.123 146 Y CB -0.946 37.449 38.460 -0.109 0.000 0.963 146 Y HN 0.424 nan 8.280 nan 0.000 0.493 147 C N -0.414 118.838 119.300 -0.079 0.000 2.440 147 C HA -0.148 4.351 4.460 0.065 0.000 0.278 147 C C 2.441 177.392 174.990 -0.065 0.000 1.295 147 C CA 1.376 60.359 59.018 -0.059 0.000 1.738 147 C CB -1.842 26.063 27.740 0.276 0.000 1.987 147 C HN 0.663 nan 8.230 nan 0.000 0.492 148 H N 2.130 121.082 119.070 -0.196 0.000 2.319 148 H HA -0.143 4.448 4.556 0.058 0.000 0.299 148 H C 2.721 177.505 175.328 -0.906 0.000 1.092 148 H CA 1.807 57.556 56.048 -0.498 0.000 1.302 148 H CB -0.171 29.338 29.762 -0.423 0.000 1.373 148 H HN 0.720 nan 8.280 nan 0.000 0.497 149 S N 0.806 115.877 115.700 -1.047 0.000 2.419 149 S HA -0.153 4.356 4.470 0.065 0.000 0.235 149 S C 1.662 175.790 174.600 -0.786 0.000 1.019 149 S CA 0.947 58.184 58.200 -1.605 0.000 0.982 149 S CB 0.022 62.602 63.200 -1.033 0.000 0.789 149 S HN 0.332 nan 8.310 nan 0.000 0.490 150 Q N 0.762 120.226 119.800 -0.559 0.000 2.280 150 Q HA 0.304 4.682 4.340 0.065 0.000 0.202 150 Q C 1.240 177.288 176.000 0.081 0.000 0.903 150 Q CA 0.522 56.168 55.803 -0.262 0.000 0.948 150 Q CB -0.253 28.286 28.738 -0.332 0.000 1.058 150 Q HN 0.793 nan 8.270 nan 0.000 0.493 151 G N 1.326 110.179 108.800 0.089 0.000 2.198 151 G HA2 -0.272 3.727 3.960 0.065 0.000 0.257 151 G HA3 -0.272 3.727 3.960 0.065 0.000 0.257 151 G C -0.010 175.154 174.900 0.440 0.000 1.042 151 G CA 0.152 45.490 45.100 0.397 0.000 0.791 151 G HN 0.357 nan 8.290 nan 0.000 0.502 152 I N 0.054 120.850 120.570 0.376 0.000 2.498 152 I HA 0.488 4.697 4.170 0.065 0.000 0.290 152 I C 0.557 176.928 176.117 0.423 0.000 1.032 152 I CA -1.016 60.415 61.300 0.218 0.000 1.073 152 I CB 1.773 39.790 38.000 0.029 0.000 1.251 152 I HN 0.034 nan 8.210 nan 0.000 0.426 153 M N 4.585 124.331 119.600 0.243 0.000 2.188 153 M HA 0.278 4.797 4.480 0.065 0.000 0.357 153 M C 1.059 177.480 176.300 0.201 0.000 1.204 153 M CA -0.499 54.944 55.300 0.239 0.000 1.095 153 M CB 1.266 33.872 32.600 0.010 0.000 1.604 153 M HN 0.625 nan 8.290 nan 0.000 0.464 154 H N 4.416 123.555 119.070 0.115 0.000 2.343 154 H HA 0.039 4.634 4.556 0.065 0.000 0.303 154 H C 0.438 175.680 175.328 -0.144 0.000 1.068 154 H CA 1.862 57.834 56.048 -0.127 0.000 1.359 154 H CB 0.503 30.042 29.762 -0.372 0.000 1.402 154 H HN 0.792 nan 8.280 nan 0.000 0.515 155 R N -0.215 120.312 120.500 0.044 0.000 3.963 155 R HA -0.160 4.219 4.340 0.065 0.000 0.394 155 R C -0.703 175.587 176.300 -0.016 0.000 1.131 155 R CA 0.974 57.064 56.100 -0.017 0.000 1.059 155 R CB -1.857 28.412 30.300 -0.052 0.000 1.614 155 R HN 0.313 nan 8.270 nan 0.000 0.546 156 D N 0.096 120.583 120.400 0.145 0.000 3.216 156 D HA 0.158 4.837 4.640 0.065 0.000 0.348 156 D C -0.689 175.638 176.300 0.045 0.000 1.407 156 D CA -0.156 53.881 54.000 0.060 0.000 0.744 156 D CB 0.805 41.564 40.800 -0.068 0.000 1.264 156 D HN 0.001 nan 8.370 nan 0.000 0.543 157 V N 2.200 122.081 119.914 -0.054 0.000 2.614 157 V HA 0.423 4.582 4.120 0.065 0.000 0.291 157 V C 0.433 176.290 176.094 -0.395 0.000 1.049 157 V CA 0.414 62.536 62.300 -0.296 0.000 1.038 157 V CB 0.962 32.646 31.823 -0.231 0.000 0.980 157 V HN 0.374 nan 8.190 nan 0.000 0.481 158 K N 3.888 123.970 120.400 -0.530 0.000 2.736 158 K HA 0.389 4.748 4.320 0.065 0.000 0.290 158 K C -2.935 173.339 176.600 -0.543 0.000 1.033 158 K CA -1.282 54.461 56.287 -0.907 0.000 0.852 158 K CB 1.095 32.853 32.500 -1.237 0.000 1.494 158 K HN 0.135 nan 8.250 nan 0.000 0.378 159 P HA -0.128 nan 4.420 nan 0.000 0.218 159 P C 0.511 177.449 177.300 -0.603 0.000 1.149 159 P CA 1.434 64.139 63.100 -0.659 0.000 0.817 159 P CB -0.190 30.641 31.700 -1.449 0.000 0.785 160 H N -1.024 117.663 119.070 -0.638 0.000 2.457 160 H HA -0.039 4.556 4.556 0.064 0.000 0.297 160 H C 0.919 176.125 175.328 -0.204 0.000 1.092 160 H CA 1.009 56.902 56.048 -0.258 0.000 1.309 160 H CB -1.189 28.499 29.762 -0.122 0.000 1.382 160 H HN 0.151 nan 8.280 nan 0.000 0.535 161 N N 0.343 118.964 118.700 -0.133 0.000 2.320 161 N HA 0.133 4.912 4.740 0.065 0.000 0.237 161 N C -0.963 174.434 175.510 -0.190 0.000 1.129 161 N CA 0.081 53.037 53.050 -0.157 0.000 0.854 161 N CB 1.164 39.539 38.487 -0.185 0.000 1.083 161 N HN 0.019 nan 8.380 nan 0.000 0.504 162 V N 1.726 121.540 119.914 -0.166 0.000 2.462 162 V HA 0.348 4.507 4.120 0.065 0.000 0.288 162 V C -0.383 175.649 176.094 -0.104 0.000 1.020 162 V CA -0.640 61.575 62.300 -0.141 0.000 0.857 162 V CB 1.804 33.543 31.823 -0.140 0.000 1.013 162 V HN 0.067 nan 8.190 nan 0.000 0.431 163 M N 5.933 125.477 119.600 -0.092 0.000 2.180 163 M HA 0.577 5.096 4.480 0.065 0.000 0.358 163 M C -0.584 175.666 176.300 -0.083 0.000 1.233 163 M CA -0.055 55.192 55.300 -0.090 0.000 1.114 163 M CB 1.054 33.594 32.600 -0.099 0.000 1.594 163 M HN 0.417 nan 8.290 nan 0.000 0.467 164 I N 2.099 122.612 120.570 -0.095 0.000 2.512 164 I HA 0.170 4.379 4.170 0.065 0.000 0.287 164 I C -0.372 175.726 176.117 -0.032 0.000 1.069 164 I CA -0.739 60.500 61.300 -0.101 0.000 1.056 164 I CB 2.252 40.064 38.000 -0.314 0.000 1.229 164 I HN 0.481 nan 8.210 nan 0.000 0.429 165 D N 5.453 125.875 120.400 0.037 0.000 2.393 165 D HA 0.045 4.724 4.640 0.065 0.000 0.232 165 D C 1.012 177.433 176.300 0.202 0.000 1.192 165 D CA 0.416 54.468 54.000 0.087 0.000 0.882 165 D CB 0.532 41.371 40.800 0.065 0.000 1.038 165 D HN 0.565 nan 8.370 nan 0.000 0.499 166 H N 2.464 121.582 119.070 0.079 0.000 2.428 166 H HA -0.102 4.492 4.556 0.063 0.000 0.296 166 H C 1.090 176.503 175.328 0.141 0.000 1.062 166 H CA 0.753 56.894 56.048 0.155 0.000 1.350 166 H CB 0.787 30.623 29.762 0.123 0.000 1.403 166 H HN 0.360 nan 8.280 nan 0.000 0.533 167 E N 0.695 120.948 120.200 0.088 0.000 2.072 167 E HA -0.090 4.299 4.350 0.065 0.000 0.191 167 E C 2.162 178.773 176.600 0.017 0.000 0.985 167 E CA 0.736 57.136 56.400 -0.001 0.000 0.801 167 E CB -0.036 29.679 29.700 0.026 0.000 0.750 167 E HN 0.467 nan 8.360 nan 0.000 0.452 168 L N -0.237 121.030 121.223 0.073 0.000 2.492 168 L HA 0.173 4.552 4.340 0.065 0.000 0.223 168 L C 0.247 177.191 176.870 0.122 0.000 1.132 168 L CA 0.201 55.089 54.840 0.081 0.000 0.850 168 L CB -0.234 41.878 42.059 0.088 0.000 0.966 168 L HN 0.109 nan 8.230 nan 0.000 0.454 169 R N 0.865 121.484 120.500 0.198 0.000 3.333 169 R HA -0.189 4.190 4.340 0.065 0.000 0.256 169 R C 0.176 176.750 176.300 0.457 0.000 1.010 169 R CA 0.604 56.925 56.100 0.368 0.000 0.680 169 R CB -1.596 28.761 30.300 0.095 0.000 1.102 169 R HN 0.324 nan 8.270 nan 0.000 0.440 170 K N 1.149 121.759 120.400 0.350 0.000 2.156 170 K HA 0.645 5.004 4.320 0.065 0.000 0.254 170 K C -0.868 175.862 176.600 0.217 0.000 0.950 170 K CA -0.734 55.697 56.287 0.240 0.000 0.849 170 K CB 1.207 33.791 32.500 0.141 0.000 1.100 170 K HN 0.175 nan 8.250 nan 0.000 0.434 171 L N 3.258 124.569 121.223 0.146 0.000 2.455 171 L HA 0.582 4.961 4.340 0.065 0.000 0.264 171 L C -1.544 175.345 176.870 0.033 0.000 0.968 171 L CA -0.696 54.194 54.840 0.084 0.000 0.827 171 L CB 1.674 43.807 42.059 0.123 0.000 1.317 171 L HN 0.677 nan 8.230 nan 0.000 0.407 172 R N 4.144 124.647 120.500 0.006 0.000 2.628 172 R HA 0.501 4.879 4.340 0.065 0.000 0.288 172 R C -1.407 174.896 176.300 0.005 0.000 0.980 172 R CA -0.907 55.205 56.100 0.020 0.000 0.891 172 R CB 2.134 32.447 30.300 0.023 0.000 1.188 172 R HN 0.519 nan 8.270 nan 0.000 0.450 173 L N 4.811 126.070 121.223 0.060 0.000 2.290 173 L HA 0.471 4.850 4.340 0.065 0.000 0.284 173 L C -0.037 176.942 176.870 0.182 0.000 1.078 173 L CA -0.115 54.733 54.840 0.014 0.000 0.815 173 L CB 0.331 42.401 42.059 0.019 0.000 1.162 173 L HN 0.695 nan 8.230 nan 0.000 0.435 174 I N 0.249 120.812 120.570 -0.011 0.000 3.617 174 I HA 0.633 4.841 4.170 0.065 0.000 0.283 174 I C -0.356 175.687 176.117 -0.123 0.000 1.160 174 I CA -0.966 60.357 61.300 0.038 0.000 1.084 174 I CB 0.965 38.908 38.000 -0.095 0.000 1.365 174 I HN 0.504 nan 8.210 nan 0.000 0.494 175 D N 0.782 121.148 120.400 -0.057 0.000 3.082 175 D HA -0.211 4.468 4.640 0.065 0.000 0.234 175 D C -0.712 175.430 176.300 -0.264 0.000 1.159 175 D CA 0.739 54.688 54.000 -0.086 0.000 0.875 175 D CB -0.502 40.245 40.800 -0.089 0.000 0.946 175 D HN 0.652 nan 8.370 nan 0.000 0.411 176 W N 0.698 121.954 121.300 -0.074 0.000 3.438 176 W HA 0.389 5.085 4.660 0.059 0.000 0.322 176 W C 2.226 178.639 176.519 -0.176 0.000 1.261 176 W CA 0.147 57.386 57.345 -0.176 0.000 1.788 176 W CB 0.029 29.450 29.460 -0.066 0.000 1.065 176 W HN 0.421 nan 8.180 nan 0.000 0.715 177 G N 0.150 108.933 108.800 -0.028 0.000 2.470 177 G HA2 -0.181 3.818 3.960 0.065 0.000 0.220 177 G HA3 -0.181 3.818 3.960 0.065 0.000 0.220 177 G C 1.212 176.039 174.900 -0.122 0.000 1.121 177 G CA 0.628 45.694 45.100 -0.056 0.000 0.766 177 G HN 0.321 nan 8.290 nan 0.000 0.553 178 L N 0.194 121.315 121.223 -0.170 0.000 2.766 178 L HA 0.415 4.794 4.340 0.065 0.000 0.242 178 L C 1.484 178.256 176.870 -0.163 0.000 1.136 178 L CA -0.514 54.235 54.840 -0.152 0.000 0.933 178 L CB 0.368 42.345 42.059 -0.136 0.000 1.241 178 L HN 0.183 nan 8.230 nan 0.000 0.522 179 A N 0.751 123.459 122.820 -0.188 0.000 2.425 179 A HA 0.336 4.695 4.320 0.065 0.000 0.242 179 A C -0.083 177.444 177.584 -0.094 0.000 1.077 179 A CA 0.373 52.343 52.037 -0.111 0.000 0.781 179 A CB 0.594 19.665 19.000 0.117 0.000 1.020 179 A HN 0.257 nan 8.150 nan 0.000 0.494 180 E N -0.058 120.086 120.200 -0.094 0.000 2.413 180 E HA 0.606 4.994 4.350 0.065 0.000 0.277 180 E C -1.661 174.886 176.600 -0.087 0.000 0.958 180 E CA -0.572 55.797 56.400 -0.050 0.000 0.779 180 E CB 0.769 30.489 29.700 0.033 0.000 1.278 180 E HN 0.397 nan 8.360 nan 0.000 0.456 181 F N 1.957 121.994 119.950 0.144 0.000 2.399 181 F HA 0.296 4.862 4.527 0.065 0.000 0.342 181 F C -0.153 175.648 175.800 0.001 0.000 1.106 181 F CA -0.217 57.840 58.000 0.095 0.000 1.196 181 F CB 0.684 39.767 39.000 0.139 0.000 1.163 181 F HN 0.383 nan 8.300 nan 0.000 0.547 182 Y N 2.886 123.162 120.300 -0.040 0.000 2.350 182 Y HA 0.355 4.947 4.550 0.071 0.000 0.340 182 Y C -0.985 174.755 175.900 -0.267 0.000 1.006 182 Y CA -0.928 57.077 58.100 -0.159 0.000 1.166 182 Y CB 0.009 38.222 38.460 -0.411 0.000 1.168 182 Y HN 0.521 nan 8.280 nan 0.000 0.502 183 H N 6.766 125.412 119.070 -0.707 0.000 2.727 183 H HA 0.346 4.942 4.556 0.067 0.000 0.330 183 H C -2.501 172.296 175.328 -0.884 0.000 0.986 183 H CA -2.256 53.394 56.048 -0.664 0.000 1.251 183 H CB 1.228 30.735 29.762 -0.427 0.000 1.493 183 H HN 0.521 nan 8.280 nan 0.000 0.515 184 P HA 0.016 nan 4.420 nan 0.000 0.264 184 P C 1.103 178.297 177.300 -0.178 0.000 1.193 184 P CA 1.023 63.916 63.100 -0.345 0.000 0.763 184 P CB 0.709 32.384 31.700 -0.042 0.000 0.810 185 G N 1.912 110.660 108.800 -0.086 0.000 2.205 185 G HA2 -0.305 3.694 3.960 0.065 0.000 0.261 185 G HA3 -0.305 3.694 3.960 0.065 0.000 0.261 185 G C 0.347 175.154 174.900 -0.155 0.000 0.980 185 G CA 0.255 45.312 45.100 -0.072 0.000 0.632 185 G HN 0.708 nan 8.290 nan 0.000 0.533 186 K N 1.475 121.716 120.400 -0.264 0.000 2.448 186 K HA 0.269 4.628 4.320 0.065 0.000 0.278 186 K C 0.116 176.401 176.600 -0.525 0.000 1.009 186 K CA 0.198 56.220 56.287 -0.443 0.000 0.995 186 K CB 0.179 32.283 32.500 -0.658 0.000 0.917 186 K HN 0.376 nan 8.250 nan 0.000 0.481 187 E N 3.847 123.768 120.200 -0.465 0.000 2.146 187 E HA 0.110 4.498 4.350 0.065 0.000 0.282 187 E C -0.954 175.368 176.600 -0.463 0.000 0.989 187 E CA -0.385 55.804 56.400 -0.353 0.000 0.799 187 E CB 0.803 30.395 29.700 -0.179 0.000 1.088 187 E HN 0.425 nan 8.360 nan 0.000 0.397 188 Y N 1.035 121.183 120.300 -0.253 0.000 2.488 188 Y HA 0.129 4.718 4.550 0.066 0.000 0.325 188 Y C 1.021 176.906 175.900 -0.025 0.000 1.204 188 Y CA -0.887 57.090 58.100 -0.205 0.000 1.229 188 Y CB 0.859 39.013 38.460 -0.510 0.000 1.274 188 Y HN 0.409 nan 8.280 nan 0.000 0.493 189 N N 0.770 119.612 118.700 0.236 0.000 2.497 189 N HA 0.021 4.800 4.740 0.065 0.000 0.268 189 N C 0.530 176.208 175.510 0.280 0.000 1.171 189 N CA 0.111 53.276 53.050 0.192 0.000 0.948 189 N CB 1.556 40.131 38.487 0.148 0.000 1.069 189 N HN 0.638 nan 8.380 nan 0.000 0.460 190 V N 1.837 121.873 119.914 0.203 0.000 3.623 190 V HA 0.235 4.394 4.120 0.065 0.000 0.271 190 V C 0.874 177.003 176.094 0.058 0.000 1.248 190 V CA 0.516 62.911 62.300 0.158 0.000 1.156 190 V CB -0.440 31.442 31.823 0.099 0.000 0.870 190 V HN 0.447 nan 8.190 nan 0.000 0.453 191 R N 1.688 122.228 120.500 0.066 0.000 3.701 191 R HA 0.489 4.868 4.340 0.065 0.000 0.210 191 R C -0.299 176.019 176.300 0.030 0.000 1.598 191 R CA 0.218 56.337 56.100 0.031 0.000 1.427 191 R CB 0.551 30.870 30.300 0.031 0.000 1.339 191 R HN 0.664 nan 8.270 nan 0.000 0.720 192 V N -2.499 117.417 119.914 0.004 0.000 3.156 192 V HA 0.939 5.097 4.120 0.065 0.000 0.310 192 V C 0.127 176.202 176.094 -0.031 0.000 1.234 192 V CA -0.673 61.622 62.300 -0.008 0.000 1.065 192 V CB 1.377 33.198 31.823 -0.004 0.000 1.088 192 V HN 0.613 nan 8.190 nan 0.000 0.451 193 A N 0.470 123.272 122.820 -0.029 0.000 6.641 193 A HA 0.028 4.387 4.320 0.065 0.000 0.244 193 A C 0.253 177.844 177.584 0.011 0.000 2.164 193 A CA 0.702 52.739 52.037 -0.001 0.000 0.704 193 A CB -2.300 16.714 19.000 0.024 0.000 0.982 193 A HN 2.218 nan 8.150 nan 0.000 0.376 194 S N -0.622 115.114 115.700 0.060 0.000 2.509 194 S HA 0.544 5.052 4.470 0.065 0.000 0.297 194 S C 1.285 175.931 174.600 0.077 0.000 1.118 194 S CA 0.087 58.312 58.200 0.042 0.000 1.074 194 S CB 1.669 64.880 63.200 0.019 0.000 1.038 194 S HN 0.914 nan 8.310 nan 0.000 0.498 195 R N 1.261 121.702 120.500 -0.098 0.000 2.136 195 R HA -0.221 4.158 4.340 0.065 0.000 0.242 195 R C 0.979 177.266 176.300 -0.022 0.000 1.131 195 R CA 2.213 58.236 56.100 -0.130 0.000 0.937 195 R CB -0.587 29.548 30.300 -0.274 0.000 0.863 195 R HN 0.764 nan 8.270 nan 0.000 0.435 196 Y N -1.012 119.305 120.300 0.029 0.000 2.651 196 Y HA -0.107 4.482 4.550 0.063 0.000 0.293 196 Y C 1.004 176.657 175.900 -0.412 0.000 1.151 196 Y CA 0.609 58.593 58.100 -0.194 0.000 1.362 196 Y CB -0.202 38.025 38.460 -0.387 0.000 0.973 196 Y HN 0.114 nan 8.280 nan 0.000 0.561 197 F N -0.815 119.321 119.950 0.310 0.000 2.729 197 F HA 0.267 4.831 4.527 0.063 0.000 0.315 197 F C 0.589 176.561 175.800 0.287 0.000 1.102 197 F CA -1.005 57.177 58.000 0.302 0.000 1.204 197 F CB 0.187 39.287 39.000 0.167 0.000 1.052 197 F HN -0.337 nan 8.300 nan 0.000 0.551 198 K N 1.085 121.640 120.400 0.259 0.000 2.298 198 K HA 0.429 4.787 4.320 0.065 0.000 0.280 198 K C 0.735 177.266 176.600 -0.115 0.000 1.032 198 K CA -0.255 56.069 56.287 0.062 0.000 0.958 198 K CB 0.835 33.319 32.500 -0.027 0.000 0.978 198 K HN 0.198 nan 8.250 nan 0.000 0.472 199 G N 2.565 111.147 108.800 -0.364 0.000 2.507 199 G HA2 0.149 4.148 3.960 0.065 0.000 0.271 199 G HA3 0.149 4.148 3.960 0.065 0.000 0.271 199 G C -1.872 172.584 174.900 -0.741 0.000 1.189 199 G CA -1.382 43.121 45.100 -0.994 0.000 0.859 199 G HN 0.338 nan 8.290 nan 0.000 0.542 200 P HA -0.072 nan 4.420 nan 0.000 0.220 200 P C 1.798 178.984 177.300 -0.190 0.000 1.148 200 P CA 1.037 63.854 63.100 -0.471 0.000 0.803 200 P CB 0.255 31.692 31.700 -0.439 0.000 0.782 201 E N 0.424 120.505 120.200 -0.198 0.000 2.153 201 E HA -0.136 4.253 4.350 0.065 0.000 0.194 201 E C 1.830 178.366 176.600 -0.107 0.000 0.988 201 E CA 1.095 57.457 56.400 -0.064 0.000 0.811 201 E CB -1.275 28.329 29.700 -0.159 0.000 0.746 201 E HN 0.296 nan 8.360 nan 0.000 0.466 202 L N 0.351 121.451 121.223 -0.205 0.000 2.156 202 L HA -0.042 4.337 4.340 0.065 0.000 0.208 202 L C 2.647 179.468 176.870 -0.081 0.000 1.095 202 L CA 0.746 55.492 54.840 -0.157 0.000 0.770 202 L CB -0.448 41.484 42.059 -0.211 0.000 0.914 202 L HN 0.058 nan 8.230 nan 0.000 0.439 203 L N -0.172 120.996 121.223 -0.092 0.000 2.492 203 L HA -0.027 4.351 4.340 0.065 0.000 0.223 203 L C 1.756 178.631 176.870 0.009 0.000 1.132 203 L CA 0.250 55.066 54.840 -0.039 0.000 0.850 203 L CB -0.110 41.911 42.059 -0.062 0.000 0.966 203 L HN 0.232 nan 8.230 nan 0.000 0.454 204 V N -5.648 114.271 119.914 0.008 0.000 3.380 204 V HA 0.288 4.446 4.120 0.065 0.000 0.307 204 V C -0.071 176.031 176.094 0.013 0.000 1.434 204 V CA -0.285 62.028 62.300 0.023 0.000 1.075 204 V CB 0.011 31.858 31.823 0.040 0.000 0.954 204 V HN 0.309 nan 8.190 nan 0.000 0.444 205 D N 0.326 120.735 120.400 0.015 0.000 2.835 205 D HA -0.189 4.490 4.640 0.065 0.000 0.230 205 D C -0.166 176.147 176.300 0.022 0.000 1.130 205 D CA 1.248 55.264 54.000 0.026 0.000 0.738 205 D CB -1.247 39.570 40.800 0.027 0.000 1.090 205 D HN 0.687 nan 8.370 nan 0.000 0.433 206 L N 0.594 121.825 121.223 0.013 0.000 2.283 206 L HA 0.216 4.595 4.340 0.065 0.000 0.287 206 L C 1.214 178.136 176.870 0.086 0.000 1.073 206 L CA -0.165 54.674 54.840 -0.003 0.000 0.822 206 L CB 0.542 42.546 42.059 -0.093 0.000 1.186 206 L HN 0.079 nan 8.230 nan 0.000 0.436 207 Q N 1.405 121.247 119.800 0.069 0.000 2.402 207 Q HA -0.007 4.372 4.340 0.065 0.000 0.206 207 Q C -0.196 175.778 176.000 -0.044 0.000 0.919 207 Q CA 0.412 56.268 55.803 0.087 0.000 0.923 207 Q CB 0.375 29.128 28.738 0.024 0.000 1.048 207 Q HN 0.782 nan 8.270 nan 0.000 0.515 208 D N 0.426 120.809 120.400 -0.028 0.000 3.134 208 D HA 0.003 4.681 4.640 0.065 0.000 0.248 208 D C 0.047 176.350 176.300 0.005 0.000 1.273 208 D CA -0.420 53.563 54.000 -0.028 0.000 0.904 208 D CB -0.845 39.962 40.800 0.013 0.000 1.089 208 D HN 0.175 nan 8.370 nan 0.000 0.478 209 Y N 0.132 120.449 120.300 0.030 0.000 2.314 209 Y HA 0.528 5.115 4.550 0.062 0.000 0.359 209 Y C 0.296 176.175 175.900 -0.035 0.000 1.360 209 Y CA -0.908 57.109 58.100 -0.138 0.000 1.697 209 Y CB 0.224 38.550 38.460 -0.223 0.000 1.630 209 Y HN 0.120 nan 8.280 nan 0.000 0.583 210 D N -3.876 116.576 120.400 0.088 0.000 3.145 210 D HA 0.125 4.804 4.640 0.065 0.000 0.345 210 D C 0.133 176.229 176.300 -0.339 0.000 1.391 210 D CA -0.696 53.079 54.000 -0.375 0.000 0.930 210 D CB -0.097 40.315 40.800 -0.647 0.000 1.451 210 D HN 0.339 nan 8.370 nan 0.000 0.555 211 Y N 0.366 120.422 120.300 -0.406 0.000 2.241 211 Y HA -0.114 4.479 4.550 0.073 0.000 0.286 211 Y C 2.628 178.348 175.900 -0.301 0.000 1.166 211 Y CA 1.598 59.366 58.100 -0.553 0.000 1.203 211 Y CB -0.895 36.967 38.460 -0.996 0.000 0.977 211 Y HN 0.423 nan 8.280 nan 0.000 0.529 212 S N 0.057 115.770 115.700 0.022 0.000 2.465 212 S HA -0.196 4.312 4.470 0.065 0.000 0.241 212 S C 1.917 176.588 174.600 0.118 0.000 1.000 212 S CA 1.039 59.304 58.200 0.108 0.000 0.964 212 S CB -0.849 62.450 63.200 0.164 0.000 0.763 212 S HN 0.445 nan 8.310 nan 0.000 0.512 213 L N 2.459 123.712 121.223 0.049 0.000 2.042 213 L HA -0.122 4.257 4.340 0.065 0.000 0.210 213 L C 1.628 178.563 176.870 0.109 0.000 1.076 213 L CA 2.092 56.934 54.840 0.003 0.000 0.749 213 L CB -0.890 41.058 42.059 -0.186 0.000 0.893 213 L HN 0.076 nan 8.230 nan 0.000 0.432 214 D N -0.808 119.675 120.400 0.138 0.000 2.144 214 D HA -0.163 4.516 4.640 0.065 0.000 0.199 214 D C 2.208 178.603 176.300 0.157 0.000 0.984 214 D CA 1.303 55.408 54.000 0.175 0.000 0.834 214 D CB -0.108 40.884 40.800 0.321 0.000 0.955 214 D HN 0.333 nan 8.370 nan 0.000 0.465 215 M N -0.596 119.109 119.600 0.175 0.000 2.159 215 M HA -0.140 4.378 4.480 0.065 0.000 0.263 215 M C 2.168 178.525 176.300 0.096 0.000 1.063 215 M CA 0.817 56.186 55.300 0.115 0.000 1.110 215 M CB -1.261 31.410 32.600 0.118 0.000 1.374 215 M HN 0.322 nan 8.290 nan 0.000 0.411 216 W N 1.619 122.924 121.300 0.007 0.000 2.354 216 W HA -0.188 4.509 4.660 0.063 0.000 0.315 216 W C 2.090 178.648 176.519 0.065 0.000 1.206 216 W CA 2.029 59.382 57.345 0.012 0.000 1.290 216 W CB -0.470 28.990 29.460 0.001 0.000 1.152 216 W HN 0.241 nan 8.180 nan 0.000 0.489 217 S N 1.459 117.335 115.700 0.293 0.000 2.359 217 S HA -0.260 4.249 4.470 0.065 0.000 0.224 217 S C 1.760 176.436 174.600 0.126 0.000 1.035 217 S CA 1.673 60.041 58.200 0.280 0.000 1.018 217 S CB -1.062 62.276 63.200 0.231 0.000 0.876 217 S HN 0.306 nan 8.310 nan 0.000 0.448 218 L N 2.359 123.599 121.223 0.027 0.000 2.012 218 L HA -0.030 4.349 4.340 0.065 0.000 0.210 218 L C 2.313 179.134 176.870 -0.081 0.000 1.073 218 L CA 2.112 56.934 54.840 -0.031 0.000 0.748 218 L CB -1.372 40.658 42.059 -0.048 0.000 0.891 218 L HN 0.305 nan 8.230 nan 0.000 0.431 219 G N -0.968 107.706 108.800 -0.210 0.000 2.513 219 G HA2 -0.349 3.650 3.960 0.065 0.000 0.219 219 G HA3 -0.349 3.650 3.960 0.065 0.000 0.219 219 G C 1.563 176.259 174.900 -0.340 0.000 1.160 219 G CA 1.278 46.154 45.100 -0.372 0.000 0.767 219 G HN 0.577 nan 8.290 nan 0.000 0.571 220 C N 0.046 119.190 119.300 -0.260 0.000 2.446 220 C HA 0.063 4.562 4.460 0.065 0.000 0.277 220 C C 2.789 177.798 174.990 0.031 0.000 1.275 220 C CA 1.147 60.096 59.018 -0.114 0.000 1.727 220 C CB -0.898 26.890 27.740 0.079 0.000 2.010 220 C HN 0.609 nan 8.230 nan 0.000 0.486 221 M N -0.078 119.645 119.600 0.205 0.000 2.086 221 M HA -0.175 4.343 4.480 0.065 0.000 0.261 221 M C 2.091 178.433 176.300 0.069 0.000 1.067 221 M CA 2.089 57.516 55.300 0.212 0.000 1.116 221 M CB -0.477 32.193 32.600 0.118 0.000 1.348 221 M HN 0.360 nan 8.290 nan 0.000 0.407 222 F N 1.161 121.013 119.950 -0.163 0.000 2.126 222 F HA -0.117 4.459 4.527 0.080 0.000 0.299 222 F C 2.296 177.867 175.800 -0.382 0.000 1.096 222 F CA 1.621 59.475 58.000 -0.244 0.000 1.255 222 F CB -0.855 37.986 39.000 -0.264 0.000 0.997 222 F HN 0.249 nan 8.300 nan 0.000 0.479 223 A N 0.279 122.759 122.820 -0.566 0.000 1.908 223 A HA -0.116 4.243 4.320 0.065 0.000 0.218 223 A C 2.544 179.806 177.584 -0.536 0.000 1.181 223 A CA 1.874 53.388 52.037 -0.872 0.000 0.627 223 A CB -1.826 16.255 19.000 -1.532 0.000 0.818 223 A HN 0.512 nan 8.150 nan 0.000 0.445 224 G N -0.696 107.942 108.800 -0.270 0.000 2.440 224 G HA2 -0.231 3.768 3.960 0.065 0.000 0.218 224 G HA3 -0.231 3.768 3.960 0.065 0.000 0.218 224 G C 1.656 176.531 174.900 -0.040 0.000 1.154 224 G CA 1.302 46.391 45.100 -0.018 0.000 0.767 224 G HN 0.494 nan 8.290 nan 0.000 0.552 225 M N 0.501 120.015 119.600 -0.143 0.000 2.077 225 M HA 0.046 4.565 4.480 0.065 0.000 0.261 225 M C 2.664 178.766 176.300 -0.331 0.000 1.070 225 M CA 1.641 56.823 55.300 -0.196 0.000 1.125 225 M CB -0.486 31.954 32.600 -0.267 0.000 1.339 225 M HN 0.434 nan 8.290 nan 0.000 0.409 226 I N -2.958 117.234 120.570 -0.630 0.000 2.439 226 I HA -0.121 4.088 4.170 0.065 0.000 0.251 226 I C 1.416 177.161 176.117 -0.620 0.000 1.139 226 I CA 1.394 62.246 61.300 -0.746 0.000 1.438 226 I CB -0.439 36.889 38.000 -1.119 0.000 1.085 226 I HN 0.049 nan 8.210 nan 0.000 0.427 227 F N 1.581 121.361 119.950 -0.285 0.000 2.776 227 F HA 0.356 4.922 4.527 0.065 0.000 0.300 227 F C 0.796 176.575 175.800 -0.036 0.000 1.116 227 F CA -0.381 57.553 58.000 -0.111 0.000 1.375 227 F CB -0.206 38.771 39.000 -0.039 0.000 1.109 227 F HN -0.024 nan 8.300 nan 0.000 0.585 228 R N 1.114 121.657 120.500 0.071 0.000 3.264 228 R HA -0.237 4.142 4.340 0.065 0.000 0.251 228 R C -0.112 176.245 176.300 0.095 0.000 0.971 228 R CA 0.515 56.660 56.100 0.075 0.000 0.658 228 R CB -1.691 28.648 30.300 0.067 0.000 1.095 228 R HN 0.309 nan 8.270 nan 0.000 0.443 229 K N 1.401 121.867 120.400 0.111 0.000 2.705 229 K HA 0.249 4.608 4.320 0.065 0.000 0.238 229 K C -1.242 175.382 176.600 0.041 0.000 0.996 229 K CA -0.416 55.908 56.287 0.062 0.000 1.007 229 K CB 1.102 33.656 32.500 0.091 0.000 1.206 229 K HN 0.121 nan 8.250 nan 0.000 0.488 230 E N 4.405 124.601 120.200 -0.007 0.000 2.155 230 E HA 0.325 4.714 4.350 0.065 0.000 0.264 230 E C -2.261 174.254 176.600 -0.141 0.000 0.886 230 E CA -1.874 54.538 56.400 0.020 0.000 0.752 230 E CB 1.586 31.378 29.700 0.154 0.000 1.133 230 E HN 0.424 nan 8.360 nan 0.000 0.414 231 P HA 0.097 nan 4.420 nan 0.000 0.279 231 P C 0.091 177.273 177.300 -0.197 0.000 1.252 231 P CA -0.434 62.547 63.100 -0.199 0.000 0.811 231 P CB 0.891 32.288 31.700 -0.504 0.000 1.035 232 F N 1.127 120.884 119.950 -0.320 0.000 2.075 232 F HA 0.018 4.586 4.527 0.069 0.000 0.297 232 F C 0.691 176.204 175.800 -0.478 0.000 1.113 232 F CA 1.099 58.819 58.000 -0.465 0.000 1.218 232 F CB -0.256 38.365 39.000 -0.632 0.000 0.984 232 F HN 0.055 nan 8.300 nan 0.000 0.472 233 F N 0.557 120.425 119.950 -0.136 0.000 2.334 233 F HA 0.171 4.735 4.527 0.062 0.000 0.365 233 F C -0.586 175.171 175.800 -0.072 0.000 1.124 233 F CA -0.866 57.060 58.000 -0.124 0.000 1.166 233 F CB -0.284 38.743 39.000 0.044 0.000 1.355 233 F HN -0.106 nan 8.300 nan 0.000 0.532 234 Y N 3.266 123.492 120.300 -0.123 0.000 2.817 234 Y HA 0.582 5.170 4.550 0.064 0.000 0.339 234 Y C 0.370 176.208 175.900 -0.105 0.000 1.281 234 Y CA -1.374 56.578 58.100 -0.247 0.000 1.564 234 Y CB 0.012 38.297 38.460 -0.290 0.000 1.628 234 Y HN 0.522 nan 8.280 nan 0.000 0.489 235 G N 1.811 110.638 108.800 0.044 0.000 2.437 235 G HA2 0.180 4.179 3.960 0.065 0.000 0.319 235 G HA3 0.180 4.179 3.960 0.065 0.000 0.319 235 G C 0.097 174.955 174.900 -0.069 0.000 1.158 235 G CA -0.366 44.665 45.100 -0.115 0.000 0.899 235 G HN 0.643 nan 8.290 nan 0.000 0.502 236 H N -0.344 118.696 119.070 -0.050 0.000 2.547 236 H HA 0.134 4.729 4.556 0.065 0.000 0.272 236 H C 0.302 175.610 175.328 -0.034 0.000 0.971 236 H CA 0.942 56.959 56.048 -0.052 0.000 1.245 236 H CB 0.751 30.463 29.762 -0.084 0.000 1.440 236 H HN 0.712 nan 8.280 nan 0.000 0.540 237 D N -1.842 118.608 120.400 0.083 0.000 2.664 237 D HA 0.048 4.727 4.640 0.065 0.000 0.292 237 D C 0.579 176.873 176.300 -0.011 0.000 1.214 237 D CA -0.681 53.324 54.000 0.009 0.000 0.932 237 D CB 0.219 41.011 40.800 -0.014 0.000 1.420 237 D HN -0.310 nan 8.370 nan 0.000 0.471 238 N N -0.854 117.806 118.700 -0.067 0.000 2.309 238 N HA -0.106 4.673 4.740 0.065 0.000 0.182 238 N C 1.225 176.753 175.510 0.029 0.000 1.018 238 N CA 0.942 53.963 53.050 -0.049 0.000 0.876 238 N CB -0.410 38.023 38.487 -0.090 0.000 0.972 238 N HN 0.409 nan 8.380 nan 0.000 0.434 239 H N 0.344 119.410 119.070 -0.007 0.000 2.333 239 H HA -0.037 4.558 4.556 0.064 0.000 0.302 239 H C 1.508 176.830 175.328 -0.010 0.000 1.075 239 H CA 1.022 57.066 56.048 -0.007 0.000 1.348 239 H CB -0.568 29.194 29.762 0.000 0.000 1.393 239 H HN 0.235 nan 8.280 nan 0.000 0.509 240 D N 0.275 120.752 120.400 0.128 0.000 2.149 240 D HA -0.154 4.525 4.640 0.065 0.000 0.198 240 D C 2.269 178.575 176.300 0.010 0.000 0.990 240 D CA 1.038 55.064 54.000 0.043 0.000 0.839 240 D CB 0.112 40.919 40.800 0.012 0.000 0.948 240 D HN 0.143 nan 8.370 nan 0.000 0.460 241 Q N -0.131 119.683 119.800 0.023 0.000 2.061 241 Q HA -0.121 4.257 4.340 0.065 0.000 0.204 241 Q C 2.095 178.080 176.000 -0.024 0.000 0.984 241 Q CA 1.233 57.047 55.803 0.018 0.000 0.846 241 Q CB -0.723 28.033 28.738 0.029 0.000 0.902 241 Q HN 0.414 nan 8.270 nan 0.000 0.421 242 L N -0.603 120.614 121.223 -0.010 0.000 2.079 242 L HA -0.127 4.252 4.340 0.065 0.000 0.210 242 L C 2.053 178.920 176.870 -0.006 0.000 1.081 242 L CA 1.413 56.241 54.840 -0.020 0.000 0.752 242 L CB -0.558 41.507 42.059 0.011 0.000 0.896 242 L HN 0.158 nan 8.230 nan 0.000 0.433 243 V N -0.201 119.716 119.914 0.004 0.000 2.287 243 V HA -0.308 3.851 4.120 0.065 0.000 0.248 243 V C 2.671 178.738 176.094 -0.045 0.000 1.053 243 V CA 1.934 64.230 62.300 -0.006 0.000 1.027 243 V CB -0.807 31.017 31.823 0.002 0.000 0.646 243 V HN 0.436 nan 8.190 nan 0.000 0.447 244 K N -0.433 119.946 120.400 -0.036 0.000 2.148 244 K HA -0.013 4.346 4.320 0.065 0.000 0.204 244 K C 2.015 178.630 176.600 0.026 0.000 1.050 244 K CA 1.305 57.591 56.287 -0.001 0.000 0.942 244 K CB -0.302 32.226 32.500 0.047 0.000 0.724 244 K HN 0.450 nan 8.250 nan 0.000 0.446 245 I N 0.767 121.252 120.570 -0.142 0.000 2.233 245 I HA -0.199 4.010 4.170 0.065 0.000 0.243 245 I C 2.394 178.503 176.117 -0.013 0.000 1.093 245 I CA 0.864 61.973 61.300 -0.318 0.000 1.380 245 I CB -0.320 37.427 38.000 -0.421 0.000 1.067 245 I HN 0.017 nan 8.210 nan 0.000 0.413 246 A N 0.720 123.576 122.820 0.060 0.000 2.019 246 A HA -0.209 4.150 4.320 0.065 0.000 0.219 246 A C 2.212 179.827 177.584 0.051 0.000 1.164 246 A CA 1.460 53.592 52.037 0.158 0.000 0.644 246 A CB -0.453 18.653 19.000 0.177 0.000 0.805 246 A HN 0.338 nan 8.150 nan 0.000 0.449 247 K N -0.613 119.716 120.400 -0.119 0.000 2.283 247 K HA -0.015 4.344 4.320 0.065 0.000 0.202 247 K C 1.550 178.124 176.600 -0.043 0.000 1.048 247 K CA 1.251 57.392 56.287 -0.244 0.000 0.948 247 K CB -0.077 32.233 32.500 -0.317 0.000 0.742 247 K HN 0.399 nan 8.250 nan 0.000 0.458 248 V N 0.660 120.612 119.914 0.064 0.000 2.521 248 V HA -0.059 4.100 4.120 0.065 0.000 0.239 248 V C 1.919 177.999 176.094 -0.023 0.000 1.053 248 V CA 0.771 63.121 62.300 0.083 0.000 1.073 248 V CB -0.147 31.837 31.823 0.268 0.000 0.746 248 V HN 0.188 nan 8.190 nan 0.000 0.476 249 L N 0.435 121.671 121.223 0.022 0.000 2.313 249 L HA 0.313 4.692 4.340 0.065 0.000 0.214 249 L C 1.157 178.103 176.870 0.128 0.000 1.119 249 L CA 0.977 55.804 54.840 -0.021 0.000 0.809 249 L CB -0.685 41.215 42.059 -0.264 0.000 0.933 249 L HN 0.610 nan 8.230 nan 0.000 0.449 250 G N -0.247 108.660 108.800 0.178 0.000 2.705 250 G HA2 -0.248 3.750 3.960 0.065 0.000 0.686 250 G HA3 -0.248 3.750 3.960 0.065 0.000 0.686 250 G C 0.532 175.579 174.900 0.245 0.000 1.285 250 G CA -0.142 45.073 45.100 0.190 0.000 0.800 250 G HN 0.192 nan 8.290 nan 0.000 0.611 251 T N -2.060 112.595 114.554 0.169 0.000 3.043 251 T HA 0.080 4.468 4.350 0.065 0.000 0.263 251 T C 1.530 176.252 174.700 0.037 0.000 1.094 251 T CA 1.682 63.838 62.100 0.094 0.000 1.127 251 T CB 0.054 68.963 68.868 0.067 0.000 0.905 251 T HN 0.498 nan 8.240 nan 0.000 0.490 252 D N 2.129 122.565 120.400 0.060 0.000 2.104 252 D HA -0.061 4.618 4.640 0.065 0.000 0.194 252 D C 2.415 178.742 176.300 0.046 0.000 0.994 252 D CA 1.631 55.657 54.000 0.043 0.000 0.830 252 D CB -0.759 40.071 40.800 0.050 0.000 0.959 252 D HN 0.568 nan 8.370 nan 0.000 0.452 253 G N 0.926 109.792 108.800 0.111 0.000 2.432 253 G HA2 -0.213 3.786 3.960 0.065 0.000 0.219 253 G HA3 -0.213 3.786 3.960 0.065 0.000 0.219 253 G C 1.621 176.449 174.900 -0.120 0.000 1.135 253 G CA 0.391 45.584 45.100 0.155 0.000 0.767 253 G HN 0.201 nan 8.290 nan 0.000 0.550 254 L N 1.170 122.123 121.223 -0.450 0.000 2.017 254 L HA 0.012 4.391 4.340 0.065 0.000 0.208 254 L C 2.289 179.019 176.870 -0.233 0.000 1.073 254 L CA 2.014 56.391 54.840 -0.771 0.000 0.745 254 L CB -1.091 40.632 42.059 -0.560 0.000 0.894 254 L HN 0.296 nan 8.230 nan 0.000 0.432 255 N N -1.164 117.467 118.700 -0.116 0.000 2.104 255 N HA -0.219 4.559 4.740 0.065 0.000 0.190 255 N C 1.964 177.469 175.510 -0.008 0.000 1.024 255 N CA 1.412 54.435 53.050 -0.046 0.000 0.853 255 N CB -0.272 38.199 38.487 -0.028 0.000 1.008 255 N HN 0.379 nan 8.380 nan 0.000 0.424 256 V N 0.722 120.648 119.914 0.020 0.000 2.282 256 V HA -0.303 3.856 4.120 0.065 0.000 0.249 256 V C 1.924 178.081 176.094 0.105 0.000 1.057 256 V CA 1.768 64.101 62.300 0.056 0.000 1.032 256 V CB -0.719 31.149 31.823 0.075 0.000 0.645 256 V HN 0.364 nan 8.190 nan 0.000 0.447 257 Y N 0.682 120.985 120.300 0.005 0.000 2.128 257 Y HA -0.215 4.374 4.550 0.065 0.000 0.284 257 Y C 2.146 178.131 175.900 0.142 0.000 1.154 257 Y CA 2.431 60.594 58.100 0.104 0.000 1.149 257 Y CB -0.491 37.998 38.460 0.048 0.000 0.976 257 Y HN 0.321 nan 8.280 nan 0.000 0.505 258 L N -0.010 121.188 121.223 -0.042 0.000 2.046 258 L HA -0.255 4.123 4.340 0.065 0.000 0.208 258 L C 2.200 179.022 176.870 -0.080 0.000 1.077 258 L CA 1.459 56.225 54.840 -0.122 0.000 0.747 258 L CB -0.713 41.306 42.059 -0.066 0.000 0.896 258 L HN 0.231 nan 8.230 nan 0.000 0.432 259 N N 0.282 118.951 118.700 -0.051 0.000 2.106 259 N HA -0.185 4.594 4.740 0.065 0.000 0.188 259 N C 1.743 177.199 175.510 -0.091 0.000 1.029 259 N CA 1.118 54.135 53.050 -0.054 0.000 0.848 259 N CB -0.226 38.240 38.487 -0.036 0.000 1.007 259 N HN 0.264 nan 8.380 nan 0.000 0.423 260 K N -0.004 120.323 120.400 -0.120 0.000 2.059 260 K HA -0.169 4.190 4.320 0.065 0.000 0.212 260 K C 0.779 177.125 176.600 -0.424 0.000 1.050 260 K CA 1.470 57.590 56.287 -0.279 0.000 0.927 260 K CB -0.167 32.130 32.500 -0.338 0.000 0.714 260 K HN 0.251 nan 8.250 nan 0.000 0.447 261 Y N 0.308 120.518 120.300 -0.149 0.000 2.493 261 Y HA 0.266 4.853 4.550 0.062 0.000 0.275 261 Y C -0.114 175.717 175.900 -0.115 0.000 1.183 261 Y CA -0.109 57.906 58.100 -0.143 0.000 1.258 261 Y CB 0.364 38.686 38.460 -0.229 0.000 1.108 261 Y HN 0.028 nan 8.280 nan 0.000 0.521 262 R N 0.143 120.631 120.500 -0.021 0.000 3.422 262 R HA -0.195 4.184 4.340 0.065 0.000 0.267 262 R C -0.912 175.379 176.300 -0.017 0.000 1.074 262 R CA 0.523 56.611 56.100 -0.020 0.000 0.718 262 R CB -2.644 27.650 30.300 -0.011 0.000 1.157 262 R HN 0.331 nan 8.270 nan 0.000 0.440 263 I N 0.928 121.478 120.570 -0.034 0.000 2.460 263 I HA 0.198 4.407 4.170 0.065 0.000 0.298 263 I C 0.416 176.511 176.117 -0.037 0.000 0.989 263 I CA -0.601 60.675 61.300 -0.039 0.000 1.173 263 I CB 1.678 39.636 38.000 -0.069 0.000 1.338 263 I HN 0.060 nan 8.210 nan 0.000 0.456 264 E N 5.937 126.121 120.200 -0.027 0.000 2.165 264 E HA 0.421 4.809 4.350 0.065 0.000 0.266 264 E C -1.233 175.354 176.600 -0.023 0.000 0.889 264 E CA -0.989 55.396 56.400 -0.025 0.000 0.756 264 E CB 2.015 31.703 29.700 -0.020 0.000 1.131 264 E HN 0.226 nan 8.360 nan 0.000 0.411 265 L N 3.254 124.460 121.223 -0.028 0.000 2.456 265 L HA 0.055 4.434 4.340 0.065 0.000 0.272 265 L C -0.141 176.709 176.870 -0.032 0.000 1.189 265 L CA -0.022 54.800 54.840 -0.030 0.000 0.846 265 L CB -0.035 41.999 42.059 -0.041 0.000 1.111 265 L HN 0.492 nan 8.230 nan 0.000 0.475 266 D N 4.741 125.123 120.400 -0.031 0.000 2.571 266 D HA -0.030 4.649 4.640 0.065 0.000 0.231 266 D C -1.638 174.625 176.300 -0.060 0.000 1.133 266 D CA -0.826 53.153 54.000 -0.035 0.000 0.862 266 D CB -0.144 40.641 40.800 -0.025 0.000 1.179 266 D HN 0.339 nan 8.370 nan 0.000 0.474 267 P HA -0.280 nan 4.420 nan 0.000 0.217 267 P C 1.459 178.722 177.300 -0.062 0.000 1.162 267 P CA 1.925 64.999 63.100 -0.043 0.000 0.901 267 P CB 0.040 31.724 31.700 -0.027 0.000 0.793 268 Q N -1.283 118.474 119.800 -0.073 0.000 2.230 268 Q HA -0.116 4.263 4.340 0.065 0.000 0.202 268 Q C 1.990 177.888 176.000 -0.170 0.000 0.963 268 Q CA 0.918 56.668 55.803 -0.088 0.000 0.866 268 Q CB -1.102 27.604 28.738 -0.053 0.000 0.931 268 Q HN 0.110 nan 8.270 nan 0.000 0.452 269 L N 1.348 122.408 121.223 -0.272 0.000 2.027 269 L HA -0.106 4.273 4.340 0.065 0.000 0.206 269 L C 2.230 179.001 176.870 -0.164 0.000 1.074 269 L CA 2.216 56.842 54.840 -0.356 0.000 0.745 269 L CB -0.753 41.054 42.059 -0.419 0.000 0.898 269 L HN 0.359 nan 8.230 nan 0.000 0.433 270 E N -0.669 119.465 120.200 -0.110 0.000 2.086 270 E HA -0.319 4.069 4.350 0.065 0.000 0.205 270 E C 2.098 178.666 176.600 -0.053 0.000 1.027 270 E CA 1.792 58.153 56.400 -0.065 0.000 0.830 270 E CB -0.265 29.403 29.700 -0.053 0.000 0.751 270 E HN 0.639 nan 8.360 nan 0.000 0.456 271 A N 0.263 123.049 122.820 -0.058 0.000 1.930 271 A HA -0.139 4.220 4.320 0.065 0.000 0.217 271 A C 2.157 179.724 177.584 -0.028 0.000 1.175 271 A CA 1.121 53.134 52.037 -0.040 0.000 0.627 271 A CB -0.531 18.448 19.000 -0.036 0.000 0.815 271 A HN 0.269 nan 8.150 nan 0.000 0.443 272 L N -0.575 120.623 121.223 -0.042 0.000 2.141 272 L HA -0.117 4.262 4.340 0.065 0.000 0.209 272 L C 2.422 179.308 176.870 0.028 0.000 1.094 272 L CA 0.665 55.498 54.840 -0.011 0.000 0.763 272 L CB -0.403 41.638 42.059 -0.030 0.000 0.908 272 L HN 0.232 nan 8.230 nan 0.000 0.437 273 V N -0.253 119.670 119.914 0.016 0.000 2.427 273 V HA -0.080 4.079 4.120 0.065 0.000 0.248 273 V C 1.757 177.925 176.094 0.123 0.000 1.051 273 V CA 1.300 63.643 62.300 0.072 0.000 1.048 273 V CB -1.264 30.581 31.823 0.036 0.000 0.666 273 V HN 0.683 nan 8.190 nan 0.000 0.456 274 G N 0.311 109.124 108.800 0.022 0.000 2.574 274 G HA2 -0.357 3.642 3.960 0.065 0.000 0.286 274 G HA3 -0.357 3.642 3.960 0.065 0.000 0.286 274 G C 0.045 174.857 174.900 -0.146 0.000 1.212 274 G CA 0.699 45.755 45.100 -0.074 0.000 0.979 274 G HN 0.746 nan 8.290 nan 0.000 0.557 275 R N -0.039 120.231 120.500 -0.383 0.000 2.533 275 R HA 0.647 5.026 4.340 0.065 0.000 0.288 275 R C -1.055 174.875 176.300 -0.617 0.000 1.039 275 R CA -0.642 55.269 56.100 -0.315 0.000 0.909 275 R CB 1.029 31.214 30.300 -0.192 0.000 1.195 275 R HN 0.797 nan 8.270 nan 0.000 0.438 276 H N 1.321 120.397 119.070 0.011 0.000 2.894 276 H HA 0.316 4.911 4.556 0.065 0.000 0.367 276 H C -0.627 174.710 175.328 0.014 0.000 1.144 276 H CA -0.840 55.215 56.048 0.011 0.000 1.180 276 H CB 2.318 32.093 29.762 0.020 0.000 1.758 276 H HN 0.566 nan 8.280 nan 0.000 0.541 277 S N 1.493 117.261 115.700 0.114 0.000 2.584 277 S HA 0.091 4.599 4.470 0.065 0.000 0.270 277 S C 0.795 175.430 174.600 0.059 0.000 1.346 277 S CA -0.520 57.717 58.200 0.061 0.000 1.018 277 S CB 0.886 64.103 63.200 0.027 0.000 0.899 277 S HN 0.344 nan 8.310 nan 0.000 0.542 278 R N 1.890 122.407 120.500 0.029 0.000 2.438 278 R HA 0.127 4.506 4.340 0.065 0.000 0.287 278 R C -0.200 176.059 176.300 -0.069 0.000 1.077 278 R CA 0.007 56.100 56.100 -0.013 0.000 1.034 278 R CB 0.369 30.661 30.300 -0.014 0.000 0.993 278 R HN 0.568 nan 8.270 nan 0.000 0.459 279 K N 6.713 127.041 120.400 -0.121 0.000 2.234 279 K HA 0.315 4.674 4.320 0.065 0.000 0.277 279 K C -2.067 174.384 176.600 -0.247 0.000 1.038 279 K CA -1.804 54.382 56.287 -0.167 0.000 0.888 279 K CB 1.020 33.416 32.500 -0.174 0.000 1.091 279 K HN 0.369 nan 8.250 nan 0.000 0.467 280 P HA -0.128 nan 4.420 nan 0.000 0.266 280 P C -0.127 177.129 177.300 -0.073 0.000 1.193 280 P CA 0.167 63.181 63.100 -0.143 0.000 0.770 280 P CB 0.402 32.079 31.700 -0.038 0.000 0.836 281 W N 1.146 122.559 121.300 0.189 0.000 2.425 281 W HA -0.062 4.640 4.660 0.070 0.000 0.277 281 W C 2.151 178.856 176.519 0.309 0.000 1.231 281 W CA -0.121 57.411 57.345 0.311 0.000 1.248 281 W CB -0.668 28.961 29.460 0.282 0.000 1.117 281 W HN 0.248 nan 8.180 nan 0.000 0.568 282 L N 0.630 122.072 121.223 0.365 0.000 2.353 282 L HA -0.141 4.237 4.340 0.065 0.000 0.220 282 L C 2.047 178.978 176.870 0.102 0.000 1.133 282 L CA 1.433 56.424 54.840 0.251 0.000 0.798 282 L CB -0.508 41.645 42.059 0.157 0.000 0.922 282 L HN -0.222 nan 8.230 nan 0.000 0.445 283 K N -1.408 118.949 120.400 -0.071 0.000 2.362 283 K HA -0.036 4.322 4.320 0.065 0.000 0.200 283 K C 1.259 177.569 176.600 -0.483 0.000 1.046 283 K CA 0.979 57.073 56.287 -0.323 0.000 0.952 283 K CB -0.116 32.098 32.500 -0.476 0.000 0.753 283 K HN 0.208 nan 8.250 nan 0.000 0.466 284 F N -0.315 119.556 119.950 -0.131 0.000 2.765 284 F HA 0.245 4.811 4.527 0.065 0.000 0.302 284 F C 0.876 176.689 175.800 0.021 0.000 1.111 284 F CA -0.307 57.549 58.000 -0.241 0.000 1.359 284 F CB -0.149 38.340 39.000 -0.852 0.000 1.097 284 F HN -0.047 nan 8.300 nan 0.000 0.577 285 M N 2.006 121.775 119.600 0.282 0.000 2.242 285 M HA 0.242 4.761 4.480 0.065 0.000 0.344 285 M C -0.531 175.873 176.300 0.174 0.000 1.140 285 M CA 0.004 55.496 55.300 0.320 0.000 1.160 285 M CB 0.569 33.319 32.600 0.251 0.000 1.491 285 M HN 0.259 nan 8.290 nan 0.000 0.459 286 N N 3.004 121.802 118.700 0.162 0.000 3.204 286 N HA 0.544 5.323 4.740 0.065 0.000 0.285 286 N C -0.235 175.334 175.510 0.099 0.000 1.536 286 N CA -0.291 52.821 53.050 0.103 0.000 0.832 286 N CB 0.578 39.118 38.487 0.089 0.000 1.645 286 N HN 0.553 nan 8.380 nan 0.000 0.586 287 A N -0.530 122.334 122.820 0.074 0.000 1.940 287 A HA -0.197 4.162 4.320 0.065 0.000 0.219 287 A C 1.578 179.216 177.584 0.090 0.000 1.176 287 A CA 2.319 54.398 52.037 0.070 0.000 0.631 287 A CB -1.213 17.813 19.000 0.043 0.000 0.814 287 A HN 0.835 nan 8.150 nan 0.000 0.446 288 D N 0.050 120.508 120.400 0.096 0.000 2.183 288 D HA -0.141 4.538 4.640 0.065 0.000 0.203 288 D C 1.469 177.887 176.300 0.196 0.000 0.969 288 D CA 1.468 55.537 54.000 0.116 0.000 0.842 288 D CB -0.171 40.684 40.800 0.092 0.000 0.957 288 D HN 0.604 nan 8.370 nan 0.000 0.484 289 N N -0.089 118.708 118.700 0.161 0.000 2.254 289 N HA -0.102 4.677 4.740 0.065 0.000 0.190 289 N C 1.405 176.952 175.510 0.063 0.000 1.107 289 N CA 0.420 53.530 53.050 0.099 0.000 0.869 289 N CB -0.748 37.786 38.487 0.079 0.000 0.983 289 N HN 0.382 nan 8.380 nan 0.000 0.487 290 Q N 0.715 120.602 119.800 0.146 0.000 2.297 290 Q HA -0.257 4.122 4.340 0.065 0.000 0.208 290 Q C 0.920 176.981 176.000 0.102 0.000 0.981 290 Q CA 1.644 57.511 55.803 0.105 0.000 0.876 290 Q CB -1.089 27.713 28.738 0.106 0.000 0.921 290 Q HN 0.856 nan 8.270 nan 0.000 0.446 291 H N -1.091 117.978 119.070 -0.001 0.000 2.563 291 H HA 0.185 4.781 4.556 0.066 0.000 0.272 291 H C 1.110 176.425 175.328 -0.023 0.000 1.005 291 H CA 0.420 56.465 56.048 -0.004 0.000 1.171 291 H CB 0.098 29.862 29.762 0.003 0.000 1.351 291 H HN 0.251 nan 8.280 nan 0.000 0.602 292 L N 0.396 121.440 121.223 -0.299 0.000 2.878 292 L HA 0.147 4.526 4.340 0.065 0.000 0.253 292 L C 0.663 177.351 176.870 -0.304 0.000 1.135 292 L CA -0.145 54.487 54.840 -0.347 0.000 0.943 292 L CB 1.258 43.010 42.059 -0.512 0.000 1.307 292 L HN 0.302 nan 8.230 nan 0.000 0.545 293 V N -2.020 117.746 119.914 -0.246 0.000 2.908 293 V HA 0.321 4.479 4.120 0.065 0.000 0.369 293 V C 0.786 176.816 176.094 -0.107 0.000 1.259 293 V CA -0.578 61.558 62.300 -0.274 0.000 1.406 293 V CB -0.637 31.020 31.823 -0.277 0.000 1.475 293 V HN 0.275 nan 8.190 nan 0.000 0.587 294 S N 0.999 116.656 115.700 -0.071 0.000 2.608 294 S HA 0.449 4.957 4.470 0.065 0.000 0.261 294 S C -1.403 173.200 174.600 0.005 0.000 1.314 294 S CA -0.659 57.539 58.200 -0.002 0.000 0.992 294 S CB 0.878 64.097 63.200 0.032 0.000 0.935 294 S HN 0.331 nan 8.310 nan 0.000 0.564 295 P HA -0.039 nan 4.420 nan 0.000 0.217 295 P C 1.376 178.710 177.300 0.057 0.000 1.150 295 P CA 0.999 64.128 63.100 0.049 0.000 0.832 295 P CB 0.014 31.749 31.700 0.059 0.000 0.787 296 E N -0.304 119.949 120.200 0.088 0.000 2.110 296 E HA -0.133 4.255 4.350 0.065 0.000 0.193 296 E C 2.031 178.641 176.600 0.016 0.000 0.988 296 E CA 1.353 57.852 56.400 0.166 0.000 0.804 296 E CB -0.824 29.015 29.700 0.232 0.000 0.745 296 E HN 0.159 nan 8.360 nan 0.000 0.458 297 A N 1.660 124.413 122.820 -0.113 0.000 1.902 297 A HA -0.167 4.192 4.320 0.065 0.000 0.217 297 A C 2.211 179.615 177.584 -0.299 0.000 1.181 297 A CA 1.068 52.847 52.037 -0.431 0.000 0.623 297 A CB -0.420 18.380 19.000 -0.334 0.000 0.818 297 A HN 0.106 nan 8.150 nan 0.000 0.443 298 I N 0.369 120.811 120.570 -0.215 0.000 2.142 298 I HA -0.224 3.985 4.170 0.065 0.000 0.240 298 I C 2.208 178.209 176.117 -0.193 0.000 1.078 298 I CA 2.240 63.417 61.300 -0.206 0.000 1.343 298 I CB -1.482 36.512 38.000 -0.011 0.000 1.046 298 I HN 0.445 nan 8.210 nan 0.000 0.405 299 D N 0.329 120.700 120.400 -0.048 0.000 2.117 299 D HA -0.262 4.417 4.640 0.065 0.000 0.197 299 D C 2.192 178.452 176.300 -0.066 0.000 0.987 299 D CA 1.031 55.053 54.000 0.037 0.000 0.829 299 D CB -0.154 40.762 40.800 0.193 0.000 0.961 299 D HN 0.177 nan 8.370 nan 0.000 0.460 300 F N 0.733 120.400 119.950 -0.472 0.000 2.069 300 F HA -0.117 4.443 4.527 0.055 0.000 0.298 300 F C 1.966 177.450 175.800 -0.526 0.000 1.113 300 F CA 1.048 58.568 58.000 -0.800 0.000 1.214 300 F CB -0.939 37.349 39.000 -1.187 0.000 0.978 300 F HN 0.093 nan 8.300 nan 0.000 0.474 301 L N 0.879 121.707 121.223 -0.659 0.000 2.043 301 L HA -0.243 4.136 4.340 0.065 0.000 0.212 301 L C 1.941 178.380 176.870 -0.718 0.000 1.075 301 L CA 2.540 56.918 54.840 -0.769 0.000 0.752 301 L CB -1.249 40.315 42.059 -0.826 0.000 0.891 301 L HN 0.299 nan 8.230 nan 0.000 0.432 302 D N -1.096 118.992 120.400 -0.521 0.000 2.269 302 D HA -0.154 4.525 4.640 0.065 0.000 0.208 302 D C 1.898 178.145 176.300 -0.089 0.000 0.963 302 D CA 1.052 54.947 54.000 -0.175 0.000 0.864 302 D CB 0.073 40.913 40.800 0.066 0.000 0.936 302 D HN 0.346 nan 8.370 nan 0.000 0.505 303 K N -0.699 119.587 120.400 -0.189 0.000 2.426 303 K HA 0.155 4.514 4.320 0.065 0.000 0.193 303 K C 1.559 178.061 176.600 -0.163 0.000 1.028 303 K CA 0.089 56.318 56.287 -0.097 0.000 1.047 303 K CB 0.537 33.024 32.500 -0.022 0.000 0.821 303 K HN 0.228 nan 8.250 nan 0.000 0.513 304 L N 0.139 121.157 121.223 -0.341 0.000 2.269 304 L HA 0.085 4.464 4.340 0.065 0.000 0.200 304 L C 0.871 177.637 176.870 -0.173 0.000 1.069 304 L CA 0.299 54.957 54.840 -0.303 0.000 0.804 304 L CB 0.101 41.838 42.059 -0.536 0.000 0.987 304 L HN 0.061 nan 8.230 nan 0.000 0.468 305 L N 2.625 123.699 121.223 -0.248 0.000 2.423 305 L HA 0.175 4.553 4.340 0.065 0.000 0.249 305 L C -0.328 176.641 176.870 0.165 0.000 1.276 305 L CA -0.007 54.708 54.840 -0.209 0.000 1.199 305 L CB -0.481 41.421 42.059 -0.263 0.000 1.407 305 L HN 0.172 nan 8.230 nan 0.000 0.410 306 R N 0.587 121.253 120.500 0.276 0.000 2.534 306 R HA 0.200 4.578 4.340 0.065 0.000 0.301 306 R C 0.183 176.573 176.300 0.149 0.000 0.961 306 R CA -0.769 55.447 56.100 0.193 0.000 0.871 306 R CB 1.407 31.792 30.300 0.143 0.000 1.170 306 R HN 0.170 nan 8.270 nan 0.000 0.446 307 Y N 0.312 120.601 120.300 -0.019 0.000 2.165 307 Y HA -0.208 4.381 4.550 0.065 0.000 0.286 307 Y C 1.173 176.610 175.900 -0.770 0.000 1.155 307 Y CA 1.549 59.369 58.100 -0.466 0.000 1.164 307 Y CB 0.067 38.240 38.460 -0.479 0.000 0.978 307 Y HN 0.449 nan 8.280 nan 0.000 0.513 308 D N 0.034 120.345 120.400 -0.148 0.000 2.352 308 D HA -0.038 4.641 4.640 0.065 0.000 0.245 308 D C 1.327 177.661 176.300 0.057 0.000 1.224 308 D CA -0.036 53.998 54.000 0.057 0.000 0.879 308 D CB 0.156 41.136 40.800 0.300 0.000 1.057 308 D HN 0.446 nan 8.370 nan 0.000 0.491 309 H N 3.141 122.260 119.070 0.082 0.000 2.390 309 H HA -0.168 4.427 4.556 0.064 0.000 0.298 309 H C 0.737 176.140 175.328 0.125 0.000 1.106 309 H CA 1.144 57.240 56.048 0.079 0.000 1.297 309 H CB -0.049 29.735 29.762 0.038 0.000 1.375 309 H HN 0.530 nan 8.280 nan 0.000 0.509 310 Q N 0.552 120.165 119.800 -0.312 0.000 2.436 310 Q HA -0.039 4.340 4.340 0.065 0.000 0.209 310 Q C 1.526 177.540 176.000 0.024 0.000 0.965 310 Q CA 0.862 56.615 55.803 -0.083 0.000 0.910 310 Q CB 0.203 28.916 28.738 -0.043 0.000 0.980 310 Q HN 0.720 nan 8.270 nan 0.000 0.491 311 E N 0.323 120.553 120.200 0.050 0.000 2.400 311 E HA 0.043 4.431 4.350 0.065 0.000 0.195 311 E C 0.081 176.727 176.600 0.076 0.000 1.012 311 E CA -0.181 56.264 56.400 0.074 0.000 0.875 311 E CB 0.415 30.174 29.700 0.097 0.000 0.859 311 E HN 0.207 nan 8.360 nan 0.000 0.498 312 R N 1.097 121.646 120.500 0.082 0.000 2.694 312 R HA 0.174 4.553 4.340 0.065 0.000 0.268 312 R C 0.197 176.537 176.300 0.067 0.000 1.061 312 R CA -0.219 55.926 56.100 0.075 0.000 1.133 312 R CB 0.586 30.948 30.300 0.104 0.000 1.020 312 R HN 0.019 nan 8.270 nan 0.000 0.475 313 L N 1.761 123.015 121.223 0.052 0.000 2.485 313 L HA 0.001 4.379 4.340 0.065 0.000 0.275 313 L C 1.147 178.068 176.870 0.084 0.000 1.207 313 L CA 0.112 54.999 54.840 0.078 0.000 0.855 313 L CB 0.286 42.409 42.059 0.106 0.000 1.114 313 L HN 0.771 nan 8.230 nan 0.000 0.485 314 T N -0.214 114.388 114.554 0.080 0.000 2.860 314 T HA 0.265 4.653 4.350 0.065 0.000 0.299 314 T C 1.182 175.944 174.700 0.103 0.000 1.045 314 T CA -0.237 61.913 62.100 0.083 0.000 1.071 314 T CB 1.421 70.304 68.868 0.025 0.000 0.985 314 T HN 0.666 nan 8.240 nan 0.000 0.537 315 A N 1.424 124.321 122.820 0.129 0.000 1.908 315 A HA -0.009 4.349 4.320 0.065 0.000 0.218 315 A C 2.174 179.770 177.584 0.020 0.000 1.181 315 A CA 1.580 53.656 52.037 0.065 0.000 0.627 315 A CB -1.027 17.983 19.000 0.016 0.000 0.818 315 A HN 0.853 nan 8.150 nan 0.000 0.445 316 L N -0.044 121.203 121.223 0.040 0.000 2.046 316 L HA -0.173 4.206 4.340 0.065 0.000 0.208 316 L C 2.271 179.165 176.870 0.039 0.000 1.077 316 L CA 2.378 57.230 54.840 0.020 0.000 0.747 316 L CB -0.451 41.624 42.059 0.027 0.000 0.896 316 L HN 0.523 nan 8.230 nan 0.000 0.432 317 E N -0.817 119.421 120.200 0.064 0.000 2.107 317 E HA -0.161 4.227 4.350 0.065 0.000 0.191 317 E C 2.185 178.885 176.600 0.168 0.000 0.982 317 E CA 0.908 57.367 56.400 0.100 0.000 0.809 317 E CB -0.275 29.487 29.700 0.103 0.000 0.756 317 E HN 0.634 nan 8.360 nan 0.000 0.459 318 A N 1.221 124.151 122.820 0.183 0.000 1.933 318 A HA -0.180 4.178 4.320 0.065 0.000 0.218 318 A C 2.147 179.864 177.584 0.222 0.000 1.175 318 A CA 1.239 53.467 52.037 0.318 0.000 0.628 318 A CB -0.440 18.786 19.000 0.377 0.000 0.814 318 A HN 0.149 nan 8.150 nan 0.000 0.444 319 M N -0.002 119.618 119.600 0.033 0.000 2.279 319 M HA -0.119 4.399 4.480 0.065 0.000 0.264 319 M C 2.026 178.463 176.300 0.229 0.000 1.062 319 M CA 1.804 57.085 55.300 -0.033 0.000 1.099 319 M CB -0.566 31.908 32.600 -0.209 0.000 1.394 319 M HN 0.680 nan 8.290 nan 0.000 0.426 320 T N -3.342 111.327 114.554 0.192 0.000 3.129 320 T HA -0.014 4.375 4.350 0.065 0.000 0.251 320 T C 0.579 175.384 174.700 0.175 0.000 1.117 320 T CA -0.127 62.072 62.100 0.165 0.000 1.034 320 T CB -0.452 68.476 68.868 0.100 0.000 0.968 320 T HN 0.317 nan 8.240 nan 0.000 0.526 321 H N 2.081 121.253 119.070 0.170 0.000 2.652 321 H HA 0.199 4.783 4.556 0.047 0.000 0.349 321 H C -2.005 173.335 175.328 0.019 0.000 1.099 321 H CA -1.761 54.342 56.048 0.091 0.000 1.417 321 H CB 1.854 31.646 29.762 0.050 0.000 1.457 321 H HN -0.058 nan 8.280 nan 0.000 0.568 322 P HA -0.163 nan 4.420 nan 0.000 0.221 322 P C 1.073 178.346 177.300 -0.044 0.000 1.145 322 P CA 0.881 63.887 63.100 -0.156 0.000 0.795 322 P CB -0.233 31.332 31.700 -0.225 0.000 0.775 323 Y N -0.346 119.937 120.300 -0.028 0.000 2.181 323 Y HA -0.219 4.362 4.550 0.052 0.000 0.284 323 Y C 1.362 176.893 175.900 -0.614 0.000 1.179 323 Y CA 1.623 59.489 58.100 -0.390 0.000 1.179 323 Y CB -0.849 37.149 38.460 -0.769 0.000 0.973 323 Y HN -0.093 nan 8.280 nan 0.000 0.519 324 F N 0.548 120.348 119.950 -0.250 0.000 2.693 324 F HA 0.068 4.619 4.527 0.039 0.000 0.303 324 F C 2.191 177.789 175.800 -0.336 0.000 1.097 324 F CA 0.254 58.014 58.000 -0.399 0.000 1.330 324 F CB -0.749 38.067 39.000 -0.306 0.000 1.067 324 F HN 0.236 nan 8.300 nan 0.000 0.565 325 Q N 0.548 120.281 119.800 -0.111 0.000 2.096 325 Q HA -0.314 4.065 4.340 0.065 0.000 0.204 325 Q C 1.979 177.925 176.000 -0.090 0.000 0.982 325 Q CA 2.033 57.786 55.803 -0.084 0.000 0.850 325 Q CB -0.708 27.990 28.738 -0.066 0.000 0.901 325 Q HN 0.571 nan 8.270 nan 0.000 0.422 326 Q N 0.785 120.539 119.800 -0.076 0.000 2.167 326 Q HA -0.105 4.274 4.340 0.065 0.000 0.202 326 Q C 2.110 178.135 176.000 0.042 0.000 0.970 326 Q CA 1.400 57.206 55.803 0.004 0.000 0.855 326 Q CB 0.127 28.910 28.738 0.074 0.000 0.911 326 Q HN 0.376 nan 8.270 nan 0.000 0.438 327 V N 1.207 121.078 119.914 -0.072 0.000 2.332 327 V HA -0.281 3.877 4.120 0.065 0.000 0.248 327 V C 2.320 178.239 176.094 -0.291 0.000 1.055 327 V CA 2.175 64.355 62.300 -0.200 0.000 1.038 327 V CB -0.632 30.900 31.823 -0.485 0.000 0.651 327 V HN 0.369 nan 8.190 nan 0.000 0.450 328 R N 0.173 120.464 120.500 -0.348 0.000 2.115 328 R HA -0.040 4.339 4.340 0.065 0.000 0.230 328 R C 2.416 178.657 176.300 -0.098 0.000 1.111 328 R CA 1.306 57.260 56.100 -0.244 0.000 0.976 328 R CB -0.513 29.692 30.300 -0.160 0.000 0.870 328 R HN 0.549 nan 8.270 nan 0.000 0.445 329 A N 1.429 124.206 122.820 -0.071 0.000 1.898 329 A HA -0.035 4.324 4.320 0.065 0.000 0.216 329 A C 2.388 179.956 177.584 -0.027 0.000 1.181 329 A CA 1.459 53.472 52.037 -0.039 0.000 0.620 329 A CB -0.527 18.452 19.000 -0.035 0.000 0.819 329 A HN 0.350 nan 8.150 nan 0.000 0.442 330 A N -0.271 122.541 122.820 -0.014 0.000 1.933 330 A HA -0.168 4.190 4.320 0.065 0.000 0.218 330 A C 1.931 179.520 177.584 0.008 0.000 1.175 330 A CA 1.641 53.679 52.037 0.001 0.000 0.628 330 A CB -0.492 18.532 19.000 0.041 0.000 0.814 330 A HN 0.633 nan 8.150 nan 0.000 0.444 331 E N -0.047 120.156 120.200 0.005 0.000 2.072 331 E HA -0.169 4.220 4.350 0.065 0.000 0.191 331 E C 1.367 177.974 176.600 0.011 0.000 0.985 331 E CA 1.190 57.602 56.400 0.019 0.000 0.801 331 E CB -0.295 29.421 29.700 0.026 0.000 0.750 331 E HN 0.750 nan 8.360 nan 0.000 0.452 332 N N 0.356 119.055 118.700 -0.001 0.000 2.635 332 N HA -0.040 4.739 4.740 0.065 0.000 0.191 332 N C 0.044 175.552 175.510 -0.004 0.000 1.155 332 N CA -0.285 52.764 53.050 -0.001 0.000 0.927 332 N CB 0.245 38.728 38.487 -0.006 0.000 0.976 332 N HN -0.071 nan 8.380 nan 0.000 0.448 333 S N 0.000 115.697 115.700 -0.005 0.000 2.498 333 S HA 0.000 4.509 4.470 0.065 0.000 0.327 333 S CA 0.000 58.195 58.200 -0.008 0.000 1.107 333 S CB 0.000 63.191 63.200 -0.015 0.000 0.593 333 S HN 0.000 nan 8.310 nan 0.000 0.517