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 1u1d_1_B DATA FIRST_RESID 3 DATA SEQUENCE KSDVFHLGLT KNDLQGATLA IVPGDPDRVE KIAALMDKPV KLASHREFTT DATA SEQUENCE WRAELDGKPV IVCSTGIGGP STSIAVEELA QLGIRTFLRI GTTGAIQPHI DATA SEQUENCE NVGDVLVTTA SVRLDGASLH FAPLEFPAVA DFECTTALVE AAKSIGATTH DATA SEQUENCE VGVTASSDTF YPGQERYDTY SGRVVRHFKG SMEEWQAMGV MNYEMESATL DATA SEQUENCE LTMCASQGLR AGMVAGVIVN RTQQEIPNAE TMKQTESHAV KIVVEAARRL DATA SEQUENCE L 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.591 176.600 -0.015 0.000 0.988 3 K CA 0.000 56.281 56.287 -0.010 0.000 0.838 3 K CB 0.000 32.495 32.500 -0.009 0.000 1.064 4 S N 0.681 116.361 115.700 -0.033 0.000 2.562 4 S HA 0.304 4.774 4.470 -0.000 0.000 0.274 4 S C -1.224 173.331 174.600 -0.076 0.000 1.160 4 S CA -0.517 57.654 58.200 -0.048 0.000 0.933 4 S CB 1.553 64.716 63.200 -0.062 0.000 1.100 4 S HN 0.177 nan 8.310 nan 0.000 0.468 5 D N 1.822 122.172 120.400 -0.084 0.000 2.350 5 D HA 0.157 4.797 4.640 -0.000 0.000 0.213 5 D C 0.852 177.037 176.300 -0.192 0.000 1.031 5 D CA 0.866 54.795 54.000 -0.118 0.000 0.861 5 D CB 0.657 41.405 40.800 -0.086 0.000 0.926 5 D HN 0.486 nan 8.370 nan 0.000 0.520 6 V N -3.218 116.588 119.914 -0.180 0.000 3.126 6 V HA 0.436 4.556 4.120 -0.000 0.000 0.314 6 V C 0.958 176.934 176.094 -0.197 0.000 1.138 6 V CA -0.926 61.234 62.300 -0.234 0.000 1.034 6 V CB 1.223 32.979 31.823 -0.112 0.000 1.075 6 V HN -0.163 nan 8.190 nan 0.000 0.442 7 F N -0.486 119.413 119.950 -0.085 0.000 2.293 7 F HA 0.032 4.559 4.527 -0.000 0.000 0.297 7 F C 2.058 177.603 175.800 -0.425 0.000 1.089 7 F CA 1.959 59.815 58.000 -0.240 0.000 1.377 7 F CB 0.138 38.984 39.000 -0.256 0.000 1.051 7 F HN 0.714 nan 8.300 nan 0.000 0.511 8 H N -1.913 117.204 119.070 0.077 0.000 2.735 8 H HA 0.191 4.747 4.556 -0.000 0.000 0.250 8 H C 1.885 177.203 175.328 -0.016 0.000 0.948 8 H CA 0.215 56.276 56.048 0.021 0.000 1.137 8 H CB -0.066 29.672 29.762 -0.039 0.000 1.440 8 H HN -0.018 nan 8.280 nan 0.000 0.444 9 L N 0.094 121.326 121.223 0.014 0.000 2.201 9 L HA 0.077 4.417 4.340 -0.000 0.000 0.212 9 L C 1.061 178.027 176.870 0.161 0.000 1.105 9 L CA 0.939 55.805 54.840 0.044 0.000 0.775 9 L CB -0.389 41.649 42.059 -0.035 0.000 0.913 9 L HN 0.585 nan 8.230 nan 0.000 0.440 10 G N 1.138 109.966 108.800 0.047 0.000 2.256 10 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.272 10 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.272 10 G C -0.281 174.668 174.900 0.081 0.000 1.076 10 G CA -0.021 45.101 45.100 0.036 0.000 0.882 10 G HN 0.251 nan 8.290 nan 0.000 0.497 11 L N 0.131 121.371 121.223 0.029 0.000 2.401 11 L HA 0.758 5.098 4.340 -0.000 0.000 0.266 11 L C 0.746 177.608 176.870 -0.013 0.000 0.991 11 L CA -0.680 54.170 54.840 0.017 0.000 0.818 11 L CB 2.386 44.459 42.059 0.023 0.000 1.321 11 L HN 0.332 nan 8.230 nan 0.000 0.413 12 T N -2.753 111.792 114.554 -0.014 0.000 2.934 12 T HA 0.269 4.619 4.350 -0.000 0.000 0.283 12 T C 0.725 175.412 174.700 -0.023 0.000 1.005 12 T CA -0.789 61.295 62.100 -0.026 0.000 1.041 12 T CB 2.043 70.897 68.868 -0.024 0.000 1.042 12 T HN 0.653 nan 8.240 nan 0.000 0.505 13 K N 0.551 120.935 120.400 -0.027 0.000 2.147 13 K HA -0.155 4.165 4.320 -0.000 0.000 0.205 13 K C 2.150 178.738 176.600 -0.020 0.000 1.049 13 K CA 1.165 57.438 56.287 -0.023 0.000 0.936 13 K CB -0.191 32.293 32.500 -0.026 0.000 0.722 13 K HN 0.697 nan 8.250 nan 0.000 0.446 14 N N 0.682 119.370 118.700 -0.020 0.000 2.223 14 N HA -0.167 4.573 4.740 -0.000 0.000 0.185 14 N C 0.782 176.282 175.510 -0.018 0.000 1.016 14 N CA 1.230 54.269 53.050 -0.018 0.000 0.863 14 N CB -0.004 38.472 38.487 -0.018 0.000 0.983 14 N HN 0.217 nan 8.380 nan 0.000 0.429 15 D N 0.703 121.093 120.400 -0.017 0.000 2.178 15 D HA -0.111 4.529 4.640 -0.000 0.000 0.201 15 D C 1.813 178.105 176.300 -0.015 0.000 0.980 15 D CA 0.563 54.553 54.000 -0.017 0.000 0.842 15 D CB -0.043 40.749 40.800 -0.014 0.000 0.948 15 D HN 0.273 nan 8.370 nan 0.000 0.472 16 L N 0.206 121.421 121.223 -0.013 0.000 2.313 16 L HA 0.006 4.346 4.340 -0.000 0.000 0.214 16 L C 0.795 177.656 176.870 -0.014 0.000 1.119 16 L CA 0.664 55.496 54.840 -0.013 0.000 0.809 16 L CB -0.275 41.774 42.059 -0.017 0.000 0.933 16 L HN 0.008 nan 8.230 nan 0.000 0.449 17 Q N -0.551 119.240 119.800 -0.015 0.000 2.475 17 Q HA -0.276 4.064 4.340 -0.000 0.000 0.280 17 Q C 1.062 177.053 176.000 -0.015 0.000 1.234 17 Q CA 0.355 56.150 55.803 -0.014 0.000 0.873 17 Q CB -2.152 26.579 28.738 -0.012 0.000 1.256 17 Q HN 0.622 nan 8.270 nan 0.000 0.475 18 G N -1.918 106.871 108.800 -0.018 0.000 2.157 18 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.248 18 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.248 18 G C 0.253 175.137 174.900 -0.027 0.000 0.979 18 G CA 0.152 45.240 45.100 -0.021 0.000 0.650 18 G HN 1.127 nan 8.290 nan 0.000 0.529 19 A N 0.315 123.116 122.820 -0.030 0.000 2.511 19 A HA 0.629 4.949 4.320 -0.000 0.000 0.242 19 A C 1.481 179.026 177.584 -0.064 0.000 1.069 19 A CA 1.684 53.696 52.037 -0.042 0.000 0.763 19 A CB 0.280 19.258 19.000 -0.038 0.000 1.001 19 A HN 1.555 nan 8.150 nan 0.000 0.498 20 T N 0.327 114.834 114.554 -0.079 0.000 2.975 20 T HA 0.349 4.699 4.350 -0.000 0.000 0.257 20 T C 0.195 174.790 174.700 -0.175 0.000 1.003 20 T CA 0.061 62.096 62.100 -0.108 0.000 0.932 20 T CB -0.322 68.502 68.868 -0.073 0.000 1.087 20 T HN 0.448 nan 8.240 nan 0.000 0.512 21 L N 1.832 122.958 121.223 -0.160 0.000 2.346 21 L HA 0.843 5.183 4.340 -0.000 0.000 0.276 21 L C -1.125 175.624 176.870 -0.203 0.000 1.006 21 L CA -0.874 53.847 54.840 -0.199 0.000 0.817 21 L CB 1.725 43.714 42.059 -0.116 0.000 1.272 21 L HN 0.251 nan 8.230 nan 0.000 0.421 22 A N 5.672 128.319 122.820 -0.288 0.000 2.371 22 A HA 0.708 5.028 4.320 -0.000 0.000 0.311 22 A C -0.995 176.555 177.584 -0.057 0.000 1.068 22 A CA -0.543 51.393 52.037 -0.168 0.000 0.744 22 A CB 1.045 19.923 19.000 -0.203 0.000 1.239 22 A HN 0.653 nan 8.150 nan 0.000 0.435 23 I N 2.271 122.844 120.570 0.006 0.000 2.342 23 I HA 0.379 4.549 4.170 -0.000 0.000 0.291 23 I C -0.141 176.025 176.117 0.082 0.000 1.010 23 I CA -0.559 60.765 61.300 0.040 0.000 1.308 23 I CB 1.782 39.795 38.000 0.021 0.000 1.400 23 I HN 0.439 nan 8.210 nan 0.000 0.488 24 V N 5.411 125.390 119.914 0.107 0.000 2.276 24 V HA 0.485 4.605 4.120 -0.000 0.000 0.268 24 V C -2.523 173.620 176.094 0.082 0.000 1.032 24 V CA -1.905 60.470 62.300 0.125 0.000 0.810 24 V CB 0.281 32.217 31.823 0.188 0.000 1.060 24 V HN 0.468 nan 8.190 nan 0.000 0.446 25 P HA 0.295 nan 4.420 nan 0.000 0.276 25 P C 0.983 178.307 177.300 0.041 0.000 1.252 25 P CA 0.271 63.393 63.100 0.037 0.000 0.802 25 P CB 1.878 33.588 31.700 0.017 0.000 1.035 26 G N 0.263 109.077 108.800 0.023 0.000 2.411 26 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.213 26 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.213 26 G C 0.321 175.219 174.900 -0.003 0.000 1.166 26 G CA 0.407 45.515 45.100 0.013 0.000 0.802 26 G HN 0.498 nan 8.290 nan 0.000 0.533 27 D N 0.746 121.140 120.400 -0.009 0.000 2.325 27 D HA 0.220 4.860 4.640 -0.000 0.000 0.251 27 D C -1.105 175.187 176.300 -0.014 0.000 1.196 27 D CA -2.403 51.584 54.000 -0.022 0.000 0.866 27 D CB 2.009 42.792 40.800 -0.027 0.000 1.101 27 D HN 0.013 nan 8.370 nan 0.000 0.476 28 P HA -0.123 nan 4.420 nan 0.000 0.221 28 P C 0.230 177.528 177.300 -0.004 0.000 1.145 28 P CA 0.984 64.089 63.100 0.009 0.000 0.795 28 P CB 0.443 32.144 31.700 0.002 0.000 0.775 29 D N -1.205 119.181 120.400 -0.025 0.000 2.347 29 D HA -0.005 4.635 4.640 -0.000 0.000 0.213 29 D C 2.088 178.343 176.300 -0.076 0.000 0.985 29 D CA 0.316 54.290 54.000 -0.042 0.000 0.879 29 D CB -0.299 40.480 40.800 -0.035 0.000 0.919 29 D HN 0.070 nan 8.370 nan 0.000 0.526 30 R N 0.230 120.690 120.500 -0.066 0.000 2.240 30 R HA 0.002 4.342 4.340 -0.000 0.000 0.203 30 R C 1.433 177.659 176.300 -0.123 0.000 1.011 30 R CA 0.250 56.301 56.100 -0.081 0.000 1.007 30 R CB 0.174 30.446 30.300 -0.047 0.000 0.911 30 R HN 0.063 nan 8.270 nan 0.000 0.468 31 V N 0.895 120.731 119.914 -0.130 0.000 2.287 31 V HA -0.266 3.854 4.120 -0.000 0.000 0.248 31 V C 2.188 178.012 176.094 -0.449 0.000 1.053 31 V CA 2.173 64.367 62.300 -0.176 0.000 1.027 31 V CB -0.473 31.318 31.823 -0.053 0.000 0.646 31 V HN 0.436 nan 8.190 nan 0.000 0.447 32 E N 0.099 119.894 120.200 -0.676 0.000 2.110 32 E HA -0.251 4.099 4.350 -0.000 0.000 0.193 32 E C 2.252 178.502 176.600 -0.585 0.000 0.988 32 E CA 1.294 57.056 56.400 -1.062 0.000 0.804 32 E CB -0.013 29.180 29.700 -0.845 0.000 0.745 32 E HN 0.602 nan 8.360 nan 0.000 0.458 33 K N 0.056 120.255 120.400 -0.336 0.000 2.057 33 K HA -0.137 4.183 4.320 -0.000 0.000 0.207 33 K C 2.182 178.683 176.600 -0.164 0.000 1.049 33 K CA 1.468 57.634 56.287 -0.203 0.000 0.931 33 K CB -0.134 32.287 32.500 -0.132 0.000 0.714 33 K HN 0.212 nan 8.250 nan 0.000 0.440 34 I N 1.065 121.541 120.570 -0.157 0.000 2.252 34 I HA -0.219 3.951 4.170 -0.000 0.000 0.245 34 I C 2.503 178.563 176.117 -0.095 0.000 1.102 34 I CA 1.021 62.262 61.300 -0.098 0.000 1.385 34 I CB -0.334 37.627 38.000 -0.065 0.000 1.064 34 I HN 0.110 nan 8.210 nan 0.000 0.414 35 A N 0.711 123.439 122.820 -0.154 0.000 1.969 35 A HA -0.072 4.248 4.320 -0.000 0.000 0.218 35 A C 2.480 180.029 177.584 -0.059 0.000 1.169 35 A CA 1.590 53.580 52.037 -0.078 0.000 0.635 35 A CB -0.748 18.212 19.000 -0.067 0.000 0.810 35 A HN 0.412 nan 8.150 nan 0.000 0.445 36 A N -1.014 121.722 122.820 -0.141 0.000 2.121 36 A HA 0.107 4.427 4.320 -0.000 0.000 0.218 36 A C 1.861 179.423 177.584 -0.036 0.000 1.154 36 A CA 1.221 53.210 52.037 -0.079 0.000 0.679 36 A CB -0.391 18.538 19.000 -0.118 0.000 0.795 36 A HN 0.398 nan 8.150 nan 0.000 0.458 37 L N -1.086 120.113 121.223 -0.039 0.000 2.395 37 L HA 0.133 4.473 4.340 -0.000 0.000 0.218 37 L C 1.221 178.089 176.870 -0.005 0.000 1.130 37 L CA 0.878 55.706 54.840 -0.021 0.000 0.826 37 L CB -0.238 41.807 42.059 -0.023 0.000 0.941 37 L HN 0.398 nan 8.230 nan 0.000 0.451 38 M N -1.900 117.703 119.600 0.005 0.000 2.792 38 M HA 0.259 4.739 4.480 -0.000 0.000 0.294 38 M C -0.451 175.867 176.300 0.030 0.000 1.215 38 M CA -0.823 54.487 55.300 0.017 0.000 0.883 38 M CB 0.901 33.514 32.600 0.022 0.000 1.620 38 M HN -0.196 nan 8.290 nan 0.000 0.511 39 D N 1.231 121.650 120.400 0.030 0.000 2.304 39 D HA 0.137 4.777 4.640 -0.000 0.000 0.247 39 D C -0.495 175.834 176.300 0.049 0.000 1.089 39 D CA -0.063 53.958 54.000 0.034 0.000 0.910 39 D CB 0.804 41.617 40.800 0.023 0.000 1.199 39 D HN 0.444 nan 8.370 nan 0.000 0.426 40 K N 0.527 120.958 120.400 0.051 0.000 3.730 40 K HA -0.136 4.184 4.320 -0.000 0.000 0.276 40 K C -2.387 174.269 176.600 0.092 0.000 0.904 40 K CA 0.031 56.352 56.287 0.058 0.000 0.741 40 K CB -0.951 31.570 32.500 0.035 0.000 1.542 40 K HN 0.346 nan 8.250 nan 0.000 0.446 41 P HA 0.206 nan 4.420 nan 0.000 0.282 41 P C -0.449 176.995 177.300 0.240 0.000 1.262 41 P CA -0.242 63.036 63.100 0.297 0.000 0.773 41 P CB 1.288 33.219 31.700 0.385 0.000 0.879 42 V N 3.562 123.519 119.914 0.071 0.000 2.760 42 V HA 0.332 4.452 4.120 -0.000 0.000 0.309 42 V C 0.302 175.887 176.094 -0.848 0.000 1.077 42 V CA -0.935 61.166 62.300 -0.332 0.000 0.910 42 V CB 2.330 34.044 31.823 -0.182 0.000 1.008 42 V HN 0.470 nan 8.190 nan 0.000 0.424 43 K N 2.994 122.528 120.400 -1.445 0.000 2.322 43 K HA 0.452 4.772 4.320 -0.000 0.000 0.283 43 K C 0.005 176.229 176.600 -0.626 0.000 1.042 43 K CA -0.235 55.138 56.287 -1.524 0.000 0.958 43 K CB 0.900 32.658 32.500 -1.236 0.000 0.984 43 K HN 0.655 nan 8.250 nan 0.000 0.473 44 L N 2.512 123.490 121.223 -0.409 0.000 2.347 44 L HA 0.298 4.638 4.340 -0.000 0.000 0.196 44 L C 0.435 177.243 176.870 -0.103 0.000 1.072 44 L CA 0.146 54.878 54.840 -0.181 0.000 0.817 44 L CB 0.419 42.427 42.059 -0.085 0.000 1.029 44 L HN 0.709 nan 8.230 nan 0.000 0.478 45 A N -1.147 121.633 122.820 -0.067 0.000 2.604 45 A HA 0.638 4.958 4.320 -0.000 0.000 0.295 45 A C -1.127 176.424 177.584 -0.055 0.000 1.067 45 A CA -0.289 51.728 52.037 -0.033 0.000 0.683 45 A CB 1.813 20.888 19.000 0.126 0.000 1.281 45 A HN -0.130 nan 8.150 nan 0.000 0.407 46 S N 0.539 116.085 115.700 -0.256 0.000 2.721 46 S HA 0.649 5.119 4.470 -0.000 0.000 0.264 46 S C -1.600 172.743 174.600 -0.427 0.000 1.161 46 S CA -0.295 57.795 58.200 -0.184 0.000 1.113 46 S CB 0.041 63.186 63.200 -0.092 0.000 1.079 46 S HN 0.785 nan 8.310 nan 0.000 0.479 47 H N 2.542 121.706 119.070 0.157 0.000 2.759 47 H HA 0.639 5.194 4.556 -0.000 0.000 0.354 47 H C 0.452 175.889 175.328 0.180 0.000 1.074 47 H CA -0.777 55.370 56.048 0.165 0.000 1.226 47 H CB 1.304 31.182 29.762 0.194 0.000 1.648 47 H HN 0.691 nan 8.280 nan 0.000 0.529 48 R N 0.685 121.306 120.500 0.200 0.000 3.853 48 R HA -0.241 4.099 4.340 -0.000 0.000 0.440 48 R C 0.980 177.217 176.300 -0.105 0.000 0.241 48 R CA 1.806 57.931 56.100 0.041 0.000 1.395 48 R CB -0.710 29.620 30.300 0.049 0.000 0.984 48 R HN 0.866 nan 8.270 nan 0.000 0.570 49 E N 1.990 121.956 120.200 -0.389 0.000 2.489 49 E HA 0.019 4.369 4.350 -0.000 0.000 0.193 49 E C -0.083 176.288 176.600 -0.382 0.000 1.057 49 E CA 0.592 56.742 56.400 -0.416 0.000 0.866 49 E CB 0.121 29.525 29.700 -0.494 0.000 0.916 49 E HN 0.360 nan 8.360 nan 0.000 0.500 50 F N 1.817 121.821 119.950 0.090 0.000 2.313 50 F HA 0.302 4.829 4.527 -0.000 0.000 0.369 50 F C 0.194 176.060 175.800 0.109 0.000 1.109 50 F CA -0.645 57.418 58.000 0.106 0.000 1.132 50 F CB 1.439 40.520 39.000 0.136 0.000 1.291 50 F HN -0.312 nan 8.300 nan 0.000 0.496 51 T N 1.971 116.672 114.554 0.246 0.000 2.771 51 T HA 0.436 4.786 4.350 -0.000 0.000 0.281 51 T C -0.120 174.739 174.700 0.264 0.000 0.982 51 T CA -0.544 61.687 62.100 0.220 0.000 0.978 51 T CB 1.270 70.249 68.868 0.186 0.000 0.930 51 T HN 0.388 nan 8.240 nan 0.000 0.447 52 T N 3.415 118.124 114.554 0.257 0.000 2.812 52 T HA 0.488 4.838 4.350 -0.000 0.000 0.282 52 T C -1.125 173.735 174.700 0.268 0.000 0.990 52 T CA -0.624 61.622 62.100 0.244 0.000 0.960 52 T CB 0.740 69.701 68.868 0.156 0.000 0.948 52 T HN 0.451 nan 8.240 nan 0.000 0.438 53 W N 1.840 123.159 121.300 0.033 0.000 2.706 53 W HA 0.668 5.328 4.660 -0.000 0.000 0.346 53 W C 0.196 176.723 176.519 0.013 0.000 1.071 53 W CA -1.092 56.265 57.345 0.019 0.000 1.206 53 W CB 1.309 30.778 29.460 0.015 0.000 1.413 53 W HN 0.366 nan 8.180 nan 0.000 0.542 54 R N 1.714 122.323 120.500 0.182 0.000 2.562 54 R HA 0.853 5.193 4.340 -0.000 0.000 0.298 54 R C -0.771 175.612 176.300 0.139 0.000 0.961 54 R CA -0.384 55.785 56.100 0.114 0.000 0.881 54 R CB 1.402 31.723 30.300 0.034 0.000 1.159 54 R HN 0.631 nan 8.270 nan 0.000 0.450 55 A N 2.790 125.673 122.820 0.106 0.000 2.524 55 A HA 0.505 4.825 4.320 -0.000 0.000 0.286 55 A C -1.489 176.124 177.584 0.049 0.000 1.203 55 A CA -0.695 51.397 52.037 0.092 0.000 0.736 55 A CB 1.815 20.876 19.000 0.102 0.000 1.322 55 A HN 0.724 nan 8.150 nan 0.000 0.424 56 E N -0.394 119.829 120.200 0.039 0.000 2.210 56 E HA 0.544 4.894 4.350 -0.000 0.000 0.266 56 E C -2.113 174.496 176.600 0.016 0.000 0.883 56 E CA -0.567 55.846 56.400 0.022 0.000 0.761 56 E CB 1.801 31.512 29.700 0.018 0.000 1.156 56 E HN 0.432 nan 8.360 nan 0.000 0.412 57 L N 4.724 125.951 121.223 0.007 0.000 2.372 57 L HA 0.323 4.663 4.340 -0.000 0.000 0.273 57 L C -1.095 175.774 176.870 -0.002 0.000 0.989 57 L CA -0.085 54.757 54.840 0.002 0.000 0.841 57 L CB 1.181 43.239 42.059 -0.002 0.000 1.225 57 L HN 0.584 nan 8.230 nan 0.000 0.414 58 D N 4.424 124.824 120.400 -0.000 0.000 2.708 58 D HA -0.202 4.438 4.640 -0.000 0.000 0.236 58 D C 1.153 177.452 176.300 -0.002 0.000 1.146 58 D CA 1.534 55.533 54.000 -0.002 0.000 0.662 58 D CB -1.076 39.721 40.800 -0.004 0.000 1.059 58 D HN 1.177 nan 8.370 nan 0.000 0.428 59 G N -1.046 107.754 108.800 0.000 0.000 2.179 59 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.260 59 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.260 59 G C 0.179 175.077 174.900 -0.002 0.000 0.977 59 G CA 0.631 45.730 45.100 -0.000 0.000 0.641 59 G HN 0.411 nan 8.290 nan 0.000 0.533 60 K N 1.421 121.819 120.400 -0.004 0.000 2.235 60 K HA 0.436 4.756 4.320 -0.000 0.000 0.266 60 K C -2.684 173.913 176.600 -0.006 0.000 0.980 60 K CA -1.978 54.305 56.287 -0.007 0.000 0.849 60 K CB 2.616 35.108 32.500 -0.012 0.000 1.098 60 K HN 0.100 nan 8.250 nan 0.000 0.445 61 P HA 0.062 nan 4.420 nan 0.000 0.267 61 P C -0.448 176.845 177.300 -0.011 0.000 1.205 61 P CA -0.180 62.917 63.100 -0.005 0.000 0.765 61 P CB 0.686 32.382 31.700 -0.008 0.000 0.828 62 V N 4.828 124.742 119.914 -0.000 0.000 2.789 62 V HA 0.369 4.489 4.120 -0.000 0.000 0.311 62 V C 0.263 176.365 176.094 0.013 0.000 1.073 62 V CA -0.823 61.472 62.300 -0.007 0.000 0.921 62 V CB 2.478 34.298 31.823 -0.005 0.000 1.009 62 V HN 0.400 nan 8.190 nan 0.000 0.426 63 I N 3.754 124.323 120.570 -0.001 0.000 2.437 63 I HA 0.491 4.661 4.170 -0.000 0.000 0.298 63 I C -0.286 175.862 176.117 0.051 0.000 0.984 63 I CA -0.473 60.846 61.300 0.032 0.000 1.214 63 I CB 1.935 39.941 38.000 0.010 0.000 1.365 63 I HN 0.285 nan 8.210 nan 0.000 0.469 64 V N 5.455 125.431 119.914 0.104 0.000 2.409 64 V HA 0.407 4.527 4.120 -0.000 0.000 0.291 64 V C -0.358 175.824 176.094 0.147 0.000 1.020 64 V CA -0.501 61.862 62.300 0.105 0.000 0.848 64 V CB 1.930 33.804 31.823 0.084 0.000 0.990 64 V HN 0.888 nan 8.190 nan 0.000 0.430 65 C N 5.085 124.469 119.300 0.139 0.000 2.551 65 C HA 0.703 5.163 4.460 -0.000 0.000 0.332 65 C C 0.510 175.607 174.990 0.179 0.000 1.139 65 C CA -0.404 58.719 59.018 0.176 0.000 1.328 65 C CB 1.113 28.958 27.740 0.176 0.000 1.903 65 C HN 1.034 nan 8.230 nan 0.000 0.459 66 S N 3.413 119.227 115.700 0.189 0.000 2.565 66 S HA 0.345 4.815 4.470 -0.000 0.000 0.276 66 S C 0.970 175.714 174.600 0.240 0.000 1.326 66 S CA 0.367 58.662 58.200 0.158 0.000 1.045 66 S CB 1.353 64.611 63.200 0.096 0.000 0.918 66 S HN 1.010 nan 8.310 nan 0.000 0.505 67 T N -0.540 114.115 114.554 0.168 0.000 3.040 67 T HA 0.503 4.853 4.350 -0.000 0.000 0.252 67 T C 1.213 175.960 174.700 0.078 0.000 1.064 67 T CA 0.276 62.499 62.100 0.206 0.000 1.110 67 T CB -0.992 67.948 68.868 0.121 0.000 0.921 67 T HN 1.951 nan 8.240 nan 0.000 0.480 68 G N 1.344 110.133 108.800 -0.018 0.000 2.795 68 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.664 68 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.664 68 G C -0.622 174.254 174.900 -0.040 0.000 1.381 68 G CA -0.599 44.448 45.100 -0.089 0.000 0.853 68 G HN 0.631 nan 8.290 nan 0.000 0.545 69 I N 2.218 122.757 120.570 -0.051 0.000 2.471 69 I HA 0.481 4.651 4.170 -0.000 0.000 0.286 69 I C 1.183 177.290 176.117 -0.017 0.000 1.079 69 I CA 1.427 62.710 61.300 -0.028 0.000 1.398 69 I CB 0.412 38.390 38.000 -0.037 0.000 1.403 69 I HN 1.988 nan 8.210 nan 0.000 0.530 70 G N 4.006 112.805 108.800 -0.001 0.000 2.629 70 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.686 70 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.686 70 G C 0.539 175.441 174.900 0.004 0.000 1.232 70 G CA -0.499 44.601 45.100 0.001 0.000 0.803 70 G HN 0.905 nan 8.290 nan 0.000 0.638 71 G N 0.508 109.308 108.800 0.001 0.000 2.476 71 G HA2 0.020 3.980 3.960 -0.000 0.000 0.218 71 G HA3 0.020 3.980 3.960 -0.000 0.000 0.218 71 G C 0.164 175.068 174.900 0.006 0.000 1.164 71 G CA 2.210 47.310 45.100 0.000 0.000 0.768 71 G HN 0.703 nan 8.290 nan 0.000 0.560 72 P HA -0.141 nan 4.420 nan 0.000 0.214 72 P C 2.471 179.794 177.300 0.039 0.000 1.163 72 P CA 2.517 65.614 63.100 -0.006 0.000 0.889 72 P CB -0.271 31.418 31.700 -0.020 0.000 0.790 73 S N -2.126 113.608 115.700 0.056 0.000 2.406 73 S HA -0.106 4.364 4.470 -0.000 0.000 0.228 73 S C 1.933 176.669 174.600 0.227 0.000 1.020 73 S CA 1.699 59.995 58.200 0.160 0.000 0.965 73 S CB -1.942 61.282 63.200 0.040 0.000 0.798 73 S HN 0.094 nan 8.310 nan 0.000 0.488 74 T N 3.105 117.725 114.554 0.110 0.000 2.720 74 T HA -0.118 4.232 4.350 -0.000 0.000 0.268 74 T C 2.329 177.032 174.700 0.005 0.000 1.037 74 T CA 1.834 63.972 62.100 0.063 0.000 1.144 74 T CB -0.718 68.154 68.868 0.006 0.000 0.864 74 T HN 0.792 nan 8.240 nan 0.000 0.444 75 S N 1.200 116.912 115.700 0.020 0.000 2.402 75 S HA -0.012 4.458 4.470 -0.000 0.000 0.229 75 S C 2.073 176.695 174.600 0.037 0.000 1.021 75 S CA 0.704 58.928 58.200 0.040 0.000 0.974 75 S CB -0.713 62.608 63.200 0.202 0.000 0.800 75 S HN 0.508 nan 8.310 nan 0.000 0.484 76 I N 2.095 122.676 120.570 0.017 0.000 2.233 76 I HA -0.079 4.091 4.170 -0.000 0.000 0.243 76 I C 3.121 179.138 176.117 -0.166 0.000 1.093 76 I CA 1.073 62.326 61.300 -0.079 0.000 1.380 76 I CB -0.707 37.183 38.000 -0.182 0.000 1.067 76 I HN 0.425 nan 8.210 nan 0.000 0.413 77 A N 0.489 123.216 122.820 -0.156 0.000 1.902 77 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 77 A C 2.416 179.969 177.584 -0.052 0.000 1.181 77 A CA 1.801 53.743 52.037 -0.158 0.000 0.623 77 A CB -0.945 18.101 19.000 0.078 0.000 0.818 77 A HN 0.242 nan 8.150 nan 0.000 0.443 78 V N 0.097 119.943 119.914 -0.114 0.000 2.307 78 V HA -0.214 3.906 4.120 -0.000 0.000 0.245 78 V C 2.617 178.630 176.094 -0.136 0.000 1.045 78 V CA 2.358 64.479 62.300 -0.298 0.000 1.024 78 V CB -0.715 30.734 31.823 -0.624 0.000 0.651 78 V HN 0.754 nan 8.190 nan 0.000 0.449 79 E N 1.015 121.167 120.200 -0.079 0.000 2.051 79 E HA -0.247 4.103 4.350 -0.000 0.000 0.192 79 E C 2.068 178.690 176.600 0.037 0.000 0.991 79 E CA 1.955 58.360 56.400 0.008 0.000 0.799 79 E CB -0.295 29.448 29.700 0.071 0.000 0.748 79 E HN 0.670 nan 8.360 nan 0.000 0.449 80 E N -0.345 119.863 120.200 0.013 0.000 2.208 80 E HA -0.062 4.288 4.350 -0.000 0.000 0.193 80 E C 2.182 178.800 176.600 0.030 0.000 0.988 80 E CA 0.656 57.059 56.400 0.004 0.000 0.828 80 E CB -0.040 29.639 29.700 -0.035 0.000 0.763 80 E HN 0.305 nan 8.360 nan 0.000 0.478 81 L N 0.471 121.749 121.223 0.092 0.000 2.109 81 L HA -0.112 4.228 4.340 -0.000 0.000 0.207 81 L C 2.510 179.481 176.870 0.168 0.000 1.086 81 L CA 0.840 55.772 54.840 0.153 0.000 0.760 81 L CB -0.283 41.959 42.059 0.304 0.000 0.910 81 L HN 0.125 nan 8.230 nan 0.000 0.437 82 A N -0.626 122.338 122.820 0.239 0.000 1.933 82 A HA -0.244 4.076 4.320 -0.000 0.000 0.218 82 A C 2.195 179.828 177.584 0.082 0.000 1.175 82 A CA 1.401 53.550 52.037 0.188 0.000 0.628 82 A CB -0.421 18.685 19.000 0.178 0.000 0.814 82 A HN 0.456 nan 8.150 nan 0.000 0.444 83 Q N -0.639 119.192 119.800 0.053 0.000 2.181 83 Q HA -0.076 4.264 4.340 -0.000 0.000 0.205 83 Q C 1.648 177.647 176.000 -0.001 0.000 0.980 83 Q CA 1.274 57.084 55.803 0.012 0.000 0.862 83 Q CB -0.262 28.467 28.738 -0.016 0.000 0.905 83 Q HN 0.687 nan 8.270 nan 0.000 0.429 84 L N -1.480 119.746 121.223 0.005 0.000 2.591 84 L HA 0.132 4.472 4.340 -0.000 0.000 0.228 84 L C 1.174 178.038 176.870 -0.010 0.000 1.133 84 L CA 0.526 55.361 54.840 -0.008 0.000 0.880 84 L CB 0.295 42.350 42.059 -0.007 0.000 1.033 84 L HN 0.404 nan 8.230 nan 0.000 0.450 85 G N -0.394 108.405 108.800 -0.002 0.000 2.192 85 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.193 85 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.193 85 G C 0.200 175.076 174.900 -0.041 0.000 0.999 85 G CA -0.730 44.362 45.100 -0.015 0.000 0.659 85 G HN 0.050 nan 8.290 nan 0.000 0.503 86 I N 1.273 121.806 120.570 -0.063 0.000 2.533 86 I HA 0.311 4.481 4.170 -0.000 0.000 0.284 86 I C 1.295 177.313 176.117 -0.166 0.000 1.109 86 I CA 0.198 61.373 61.300 -0.209 0.000 1.412 86 I CB 1.039 38.798 38.000 -0.402 0.000 1.396 86 I HN 0.083 nan 8.210 nan 0.000 0.543 87 R N 3.046 123.431 120.500 -0.191 0.000 2.394 87 R HA 0.183 4.523 4.340 -0.000 0.000 0.220 87 R C -0.116 176.150 176.300 -0.056 0.000 0.887 87 R CA 0.271 56.343 56.100 -0.048 0.000 1.034 87 R CB 0.490 30.780 30.300 -0.017 0.000 1.179 87 R HN 0.515 nan 8.270 nan 0.000 0.561 88 T N 1.413 115.821 114.554 -0.242 0.000 2.812 88 T HA 0.568 4.918 4.350 -0.000 0.000 0.282 88 T C -0.912 173.577 174.700 -0.352 0.000 0.990 88 T CA -0.287 61.721 62.100 -0.153 0.000 0.960 88 T CB 1.163 69.975 68.868 -0.094 0.000 0.948 88 T HN -0.174 nan 8.240 nan 0.000 0.438 89 F N 2.533 122.478 119.950 -0.009 0.000 2.482 89 F HA 0.598 5.125 4.527 -0.000 0.000 0.331 89 F C -0.201 175.593 175.800 -0.010 0.000 1.115 89 F CA -1.097 56.898 58.000 -0.009 0.000 0.955 89 F CB 1.421 40.412 39.000 -0.015 0.000 1.136 89 F HN 0.223 nan 8.300 nan 0.000 0.452 90 L N 4.196 125.503 121.223 0.139 0.000 2.342 90 L HA 0.504 4.844 4.340 -0.000 0.000 0.276 90 L C -0.195 176.724 176.870 0.082 0.000 0.997 90 L CA -0.651 54.237 54.840 0.081 0.000 0.838 90 L CB 1.819 43.895 42.059 0.028 0.000 1.224 90 L HN 0.577 nan 8.230 nan 0.000 0.416 91 R N 4.106 124.647 120.500 0.069 0.000 2.265 91 R HA 0.460 4.800 4.340 -0.000 0.000 0.314 91 R C -0.887 175.430 176.300 0.027 0.000 1.053 91 R CA -0.419 55.712 56.100 0.051 0.000 0.931 91 R CB 1.159 31.482 30.300 0.039 0.000 1.024 91 R HN 0.492 nan 8.270 nan 0.000 0.457 92 I N 4.497 125.081 120.570 0.023 0.000 2.389 92 I HA 0.526 4.696 4.170 -0.000 0.000 0.288 92 I C -0.623 175.501 176.117 0.011 0.000 0.999 92 I CA -0.002 61.304 61.300 0.010 0.000 1.129 92 I CB 1.270 39.272 38.000 0.003 0.000 1.288 92 I HN 0.854 nan 8.210 nan 0.000 0.444 93 G N 4.838 113.643 108.800 0.009 0.000 2.949 93 G HA2 0.667 4.627 3.960 -0.000 0.000 0.285 93 G HA3 0.667 4.627 3.960 -0.000 0.000 0.285 93 G C -0.887 174.021 174.900 0.014 0.000 1.395 93 G CA -0.397 44.711 45.100 0.013 0.000 0.901 93 G HN 0.594 nan 8.290 nan 0.000 0.519 94 T N -2.793 111.774 114.554 0.022 0.000 2.945 94 T HA 0.745 5.095 4.350 -0.000 0.000 0.286 94 T C -0.303 174.421 174.700 0.040 0.000 1.025 94 T CA -0.633 61.486 62.100 0.030 0.000 1.039 94 T CB 2.023 70.912 68.868 0.035 0.000 1.068 94 T HN 0.826 nan 8.240 nan 0.000 0.497 95 T N -0.526 114.052 114.554 0.040 0.000 2.853 95 T HA 0.637 4.987 4.350 -0.000 0.000 0.311 95 T C -0.703 174.019 174.700 0.036 0.000 1.307 95 T CA -0.470 61.653 62.100 0.039 0.000 1.019 95 T CB 1.341 70.219 68.868 0.018 0.000 1.264 95 T HN 1.153 nan 8.240 nan 0.000 0.497 96 G N 1.688 110.510 108.800 0.037 0.000 2.384 96 G HA2 0.649 4.609 3.960 -0.000 0.000 0.316 96 G HA3 0.649 4.609 3.960 -0.000 0.000 0.316 96 G C -0.018 174.893 174.900 0.017 0.000 1.160 96 G CA -0.211 44.906 45.100 0.029 0.000 0.936 96 G HN 0.972 nan 8.290 nan 0.000 0.455 97 A N 2.216 125.024 122.820 -0.019 0.000 2.371 97 A HA 0.550 4.870 4.320 -0.000 0.000 0.257 97 A C 1.087 178.633 177.584 -0.062 0.000 1.089 97 A CA -0.409 51.585 52.037 -0.072 0.000 0.794 97 A CB 0.260 19.195 19.000 -0.108 0.000 1.029 97 A HN 1.256 nan 8.150 nan 0.000 0.488 98 I N -2.029 118.479 120.570 -0.103 0.000 4.154 98 I HA 0.233 4.403 4.170 -0.000 0.000 0.334 98 I C -0.072 175.997 176.117 -0.079 0.000 1.371 98 I CA -0.316 60.944 61.300 -0.066 0.000 1.110 98 I CB 0.185 38.137 38.000 -0.080 0.000 1.085 98 I HN 0.331 nan 8.210 nan 0.000 0.398 99 Q N 2.128 121.834 119.800 -0.156 0.000 2.241 99 Q HA 0.364 4.704 4.340 -0.000 0.000 0.254 99 Q C -1.912 173.962 176.000 -0.210 0.000 0.917 99 Q CA -1.944 53.747 55.803 -0.187 0.000 0.919 99 Q CB 1.767 30.299 28.738 -0.344 0.000 1.237 99 Q HN -0.008 nan 8.270 nan 0.000 0.434 100 P HA -0.158 nan 4.420 nan 0.000 0.220 100 P C 0.918 178.195 177.300 -0.040 0.000 1.148 100 P CA 1.368 64.448 63.100 -0.034 0.000 0.803 100 P CB 0.090 31.808 31.700 0.031 0.000 0.782 101 H N -1.472 117.563 119.070 -0.057 0.000 2.548 101 H HA 0.140 4.696 4.556 -0.000 0.000 0.268 101 H C 0.511 175.783 175.328 -0.093 0.000 0.975 101 H CA 0.047 56.064 56.048 -0.051 0.000 1.195 101 H CB -0.610 29.129 29.762 -0.038 0.000 1.397 101 H HN 0.133 nan 8.280 nan 0.000 0.572 102 I N 2.898 123.125 120.570 -0.572 0.000 2.325 102 I HA 0.082 4.252 4.170 -0.000 0.000 0.291 102 I C -0.282 175.747 176.117 -0.146 0.000 1.019 102 I CA -0.282 60.752 61.300 -0.444 0.000 1.302 102 I CB 0.929 38.557 38.000 -0.620 0.000 1.401 102 I HN 0.154 nan 8.210 nan 0.000 0.485 103 N N 4.096 122.790 118.700 -0.010 0.000 2.477 103 N HA 0.418 5.158 4.740 -0.000 0.000 0.284 103 N C -0.863 174.663 175.510 0.026 0.000 1.182 103 N CA -0.844 52.216 53.050 0.017 0.000 0.949 103 N CB 1.519 40.036 38.487 0.050 0.000 1.204 103 N HN 0.202 nan 8.380 nan 0.000 0.526 104 V N 1.029 120.958 119.914 0.024 0.000 2.599 104 V HA 0.252 4.372 4.120 -0.000 0.000 0.300 104 V C 1.369 177.492 176.094 0.048 0.000 1.034 104 V CA 1.344 63.662 62.300 0.031 0.000 1.115 104 V CB 0.074 31.913 31.823 0.026 0.000 0.934 104 V HN 1.070 nan 8.190 nan 0.000 0.485 105 G N 3.713 112.549 108.800 0.059 0.000 2.213 105 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.226 105 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.226 105 G C -0.058 174.908 174.900 0.111 0.000 0.992 105 G CA -0.022 45.131 45.100 0.089 0.000 0.632 105 G HN 0.668 nan 8.290 nan 0.000 0.511 106 D N 0.149 120.603 120.400 0.089 0.000 2.368 106 D HA 0.493 5.133 4.640 -0.000 0.000 0.240 106 D C 0.501 176.830 176.300 0.048 0.000 1.169 106 D CA 0.117 54.173 54.000 0.093 0.000 0.906 106 D CB 1.654 42.560 40.800 0.176 0.000 1.187 106 D HN 0.214 nan 8.370 nan 0.000 0.435 107 V N 2.114 122.029 119.914 0.002 0.000 2.459 107 V HA 0.366 4.486 4.120 -0.000 0.000 0.295 107 V C -0.071 176.026 176.094 0.005 0.000 1.029 107 V CA -0.725 61.548 62.300 -0.045 0.000 0.874 107 V CB 1.267 32.995 31.823 -0.158 0.000 0.985 107 V HN 0.275 nan 8.190 nan 0.000 0.438 108 L N 5.304 126.533 121.223 0.010 0.000 2.333 108 L HA 0.635 4.975 4.340 -0.000 0.000 0.280 108 L C -0.673 176.197 176.870 0.000 0.000 1.004 108 L CA -0.794 54.063 54.840 0.028 0.000 0.820 108 L CB 1.956 44.030 42.059 0.025 0.000 1.247 108 L HN 0.322 nan 8.230 nan 0.000 0.416 109 V N 1.832 121.747 119.914 0.002 0.000 2.394 109 V HA 0.297 4.417 4.120 -0.000 0.000 0.282 109 V C 0.316 176.409 176.094 -0.002 0.000 1.031 109 V CA -0.356 61.938 62.300 -0.010 0.000 0.881 109 V CB 1.704 33.514 31.823 -0.022 0.000 0.982 109 V HN 0.730 nan 8.190 nan 0.000 0.451 110 T N 3.655 118.205 114.554 -0.007 0.000 2.743 110 T HA 0.199 4.549 4.350 -0.000 0.000 0.293 110 T C 1.338 176.038 174.700 -0.000 0.000 0.945 110 T CA 0.130 62.225 62.100 -0.007 0.000 1.030 110 T CB 1.181 70.040 68.868 -0.014 0.000 0.912 110 T HN 0.966 nan 8.240 nan 0.000 0.483 111 T N 1.061 115.618 114.554 0.005 0.000 2.851 111 T HA 0.432 4.782 4.350 -0.000 0.000 0.262 111 T C 0.778 175.485 174.700 0.012 0.000 1.043 111 T CA 0.306 62.417 62.100 0.018 0.000 1.140 111 T CB 0.139 69.023 68.868 0.026 0.000 0.872 111 T HN 0.741 nan 8.240 nan 0.000 0.446 112 A N -0.078 122.739 122.820 -0.005 0.000 2.601 112 A HA 0.681 5.001 4.320 -0.000 0.000 0.291 112 A C -1.054 176.509 177.584 -0.035 0.000 1.075 112 A CA -0.835 51.194 52.037 -0.013 0.000 0.671 112 A CB 1.331 20.321 19.000 -0.016 0.000 1.277 112 A HN 0.192 nan 8.150 nan 0.000 0.417 113 S N -0.235 115.442 115.700 -0.038 0.000 2.513 113 S HA 0.580 5.050 4.470 -0.000 0.000 0.299 113 S C -0.371 174.174 174.600 -0.091 0.000 1.087 113 S CA -0.527 57.632 58.200 -0.068 0.000 1.012 113 S CB 1.662 64.833 63.200 -0.048 0.000 1.044 113 S HN 0.880 nan 8.310 nan 0.000 0.485 114 V N 3.488 123.296 119.914 -0.178 0.000 2.479 114 V HA 0.172 4.292 4.120 -0.000 0.000 0.281 114 V C 0.610 176.617 176.094 -0.144 0.000 1.031 114 V CA 0.054 62.207 62.300 -0.244 0.000 1.038 114 V CB -0.128 31.341 31.823 -0.590 0.000 0.981 114 V HN 0.694 nan 8.190 nan 0.000 0.478 115 R N 5.319 125.788 120.500 -0.051 0.000 2.891 115 R HA 0.330 4.670 4.340 -0.000 0.000 0.248 115 R C 0.007 176.354 176.300 0.077 0.000 1.439 115 R CA -0.128 55.987 56.100 0.025 0.000 1.288 115 R CB 0.061 30.400 30.300 0.065 0.000 1.212 115 R HN 0.674 nan 8.270 nan 0.000 0.605 116 L N 2.314 123.591 121.223 0.089 0.000 2.912 116 L HA 0.164 4.504 4.340 -0.000 0.000 0.240 116 L C 0.165 177.135 176.870 0.167 0.000 1.262 116 L CA -0.291 54.678 54.840 0.214 0.000 1.058 116 L CB -0.692 41.546 42.059 0.298 0.000 1.383 116 L HN 0.503 nan 8.230 nan 0.000 0.512 117 D N -1.353 119.116 120.400 0.115 0.000 2.497 117 D HA 0.323 4.963 4.640 -0.000 0.000 0.243 117 D C 0.683 177.034 176.300 0.085 0.000 1.039 117 D CA -0.400 53.649 54.000 0.081 0.000 1.052 117 D CB 1.982 42.812 40.800 0.050 0.000 1.344 117 D HN -0.063 nan 8.370 nan 0.000 0.553 118 G N -0.932 107.899 108.800 0.051 0.000 2.673 118 G HA2 0.216 4.176 3.960 -0.000 0.000 0.208 118 G HA3 0.216 4.176 3.960 -0.000 0.000 0.208 118 G C 1.304 176.197 174.900 -0.012 0.000 1.128 118 G CA 0.606 45.736 45.100 0.051 0.000 0.805 118 G HN 0.617 nan 8.290 nan 0.000 0.526 119 A N 1.781 124.544 122.820 -0.095 0.000 1.933 119 A HA -0.023 4.297 4.320 -0.000 0.000 0.218 119 A C 2.690 180.347 177.584 0.122 0.000 1.175 119 A CA 2.452 54.386 52.037 -0.171 0.000 0.628 119 A CB -0.719 18.247 19.000 -0.057 0.000 0.814 119 A HN 0.730 nan 8.150 nan 0.000 0.444 120 S N 0.331 116.127 115.700 0.160 0.000 2.383 120 S HA -0.145 4.325 4.470 -0.000 0.000 0.229 120 S C 1.773 176.524 174.600 0.252 0.000 1.030 120 S CA 1.544 59.881 58.200 0.227 0.000 1.002 120 S CB -0.818 62.462 63.200 0.134 0.000 0.829 120 S HN 0.465 nan 8.310 nan 0.000 0.467 121 L N 0.804 122.156 121.223 0.214 0.000 2.265 121 L HA -0.046 4.294 4.340 -0.000 0.000 0.215 121 L C 2.427 179.397 176.870 0.167 0.000 1.117 121 L CA 1.242 56.195 54.840 0.189 0.000 0.782 121 L CB -0.769 41.397 42.059 0.180 0.000 0.914 121 L HN 0.511 nan 8.230 nan 0.000 0.441 122 H N -1.771 117.256 119.070 -0.072 0.000 2.555 122 H HA 0.002 4.558 4.556 -0.000 0.000 0.269 122 H C 1.328 176.332 175.328 -0.540 0.000 0.988 122 H CA 0.603 56.466 56.048 -0.307 0.000 1.178 122 H CB 0.373 29.884 29.762 -0.419 0.000 1.373 122 H HN 0.356 nan 8.280 nan 0.000 0.588 123 F N -0.330 119.647 119.950 0.045 0.000 2.667 123 F HA 0.426 4.953 4.527 -0.000 0.000 0.288 123 F C 0.858 176.574 175.800 -0.139 0.000 1.086 123 F CA -0.019 57.949 58.000 -0.053 0.000 1.297 123 F CB 1.030 39.984 39.000 -0.077 0.000 1.059 123 F HN -0.042 nan 8.300 nan 0.000 0.624 124 A N 0.415 123.263 122.820 0.046 0.000 2.574 124 A HA 0.625 4.945 4.320 -0.000 0.000 0.297 124 A C -2.798 174.808 177.584 0.037 0.000 1.062 124 A CA -1.453 50.535 52.037 -0.082 0.000 0.686 124 A CB 0.688 19.450 19.000 -0.397 0.000 1.285 124 A HN -0.182 nan 8.150 nan 0.000 0.403 125 P HA 0.113 nan 4.420 nan 0.000 0.271 125 P C 0.876 178.259 177.300 0.138 0.000 1.233 125 P CA -0.305 62.848 63.100 0.087 0.000 0.789 125 P CB 0.666 32.413 31.700 0.078 0.000 0.951 126 L N 1.704 122.996 121.223 0.116 0.000 2.129 126 L HA -0.210 4.130 4.340 -0.000 0.000 0.212 126 L C 2.314 179.264 176.870 0.133 0.000 1.087 126 L CA 1.904 56.817 54.840 0.122 0.000 0.757 126 L CB -1.308 40.810 42.059 0.098 0.000 0.896 126 L HN 0.473 nan 8.230 nan 0.000 0.434 127 E N -1.093 119.183 120.200 0.126 0.000 2.265 127 E HA -0.266 4.084 4.350 -0.000 0.000 0.196 127 E C 0.829 177.502 176.600 0.123 0.000 0.996 127 E CA 0.230 56.693 56.400 0.106 0.000 0.832 127 E CB -0.811 28.942 29.700 0.087 0.000 0.756 127 E HN 0.407 nan 8.360 nan 0.000 0.491 128 F N 4.313 124.285 119.950 0.037 0.000 2.495 128 F HA 0.173 4.700 4.527 -0.000 0.000 0.365 128 F C -1.964 173.854 175.800 0.030 0.000 1.090 128 F CA -2.526 55.495 58.000 0.035 0.000 1.235 128 F CB 0.630 39.656 39.000 0.044 0.000 1.119 128 F HN -0.145 nan 8.300 nan 0.000 0.562 129 P HA 0.134 nan 4.420 nan 0.000 0.276 129 P C -1.132 176.184 177.300 0.027 0.000 1.235 129 P CA -0.355 62.666 63.100 -0.132 0.000 0.772 129 P CB 1.153 32.709 31.700 -0.239 0.000 0.871 130 A N 4.126 126.993 122.820 0.079 0.000 3.048 130 A HA 0.225 4.545 4.320 -0.000 0.000 0.264 130 A C 0.328 177.937 177.584 0.043 0.000 1.796 130 A CA -0.269 51.825 52.037 0.094 0.000 1.445 130 A CB -1.010 18.025 19.000 0.059 0.000 1.074 130 A HN 0.473 nan 8.150 nan 0.000 0.621 131 V N 1.754 121.693 119.914 0.042 0.000 2.481 131 V HA 0.670 4.790 4.120 -0.000 0.000 0.286 131 V C 0.655 176.776 176.094 0.045 0.000 1.042 131 V CA -0.208 62.103 62.300 0.020 0.000 0.928 131 V CB 1.318 33.129 31.823 -0.019 0.000 0.986 131 V HN 0.882 nan 8.190 nan 0.000 0.462 132 A N 4.321 127.165 122.820 0.039 0.000 2.351 132 A HA 0.375 4.695 4.320 -0.000 0.000 0.257 132 A C 0.081 177.708 177.584 0.071 0.000 1.087 132 A CA -0.229 51.836 52.037 0.047 0.000 0.798 132 A CB 0.147 19.166 19.000 0.031 0.000 1.033 132 A HN 1.029 nan 8.150 nan 0.000 0.488 133 D N 0.299 120.744 120.400 0.074 0.000 2.424 133 D HA 0.086 4.726 4.640 -0.000 0.000 0.244 133 D C 0.706 177.074 176.300 0.112 0.000 1.134 133 D CA 0.109 54.168 54.000 0.099 0.000 0.881 133 D CB 0.141 40.990 40.800 0.082 0.000 1.191 133 D HN 0.416 nan 8.370 nan 0.000 0.445 134 F N 2.905 122.861 119.950 0.011 0.000 2.134 134 F HA -0.103 4.424 4.527 0.000 0.000 0.299 134 F C 1.808 177.611 175.800 0.005 0.000 1.097 134 F CA 1.329 59.331 58.000 0.005 0.000 1.264 134 F CB 0.157 39.159 39.000 0.002 0.000 1.001 134 F HN 0.525 nan 8.300 nan 0.000 0.479 135 E N -0.521 119.639 120.200 -0.067 0.000 2.106 135 E HA -0.206 4.144 4.350 -0.000 0.000 0.192 135 E C 2.326 178.832 176.600 -0.156 0.000 0.984 135 E CA 1.402 57.707 56.400 -0.158 0.000 0.806 135 E CB -0.412 29.283 29.700 -0.008 0.000 0.750 135 E HN 0.452 nan 8.360 nan 0.000 0.458 136 C N 0.413 119.666 119.300 -0.079 0.000 2.446 136 C HA -0.091 4.369 4.460 -0.000 0.000 0.277 136 C C 2.863 177.799 174.990 -0.090 0.000 1.275 136 C CA 1.051 60.033 59.018 -0.058 0.000 1.727 136 C CB -0.882 26.854 27.740 -0.006 0.000 2.010 136 C HN 0.502 nan 8.230 nan 0.000 0.486 137 T N 0.518 115.006 114.554 -0.109 0.000 2.708 137 T HA -0.167 4.183 4.350 -0.000 0.000 0.266 137 T C 1.821 176.411 174.700 -0.182 0.000 1.037 137 T CA 2.166 64.197 62.100 -0.116 0.000 1.146 137 T CB -0.547 68.273 68.868 -0.079 0.000 0.865 137 T HN 0.576 nan 8.240 nan 0.000 0.435 138 T N 2.009 116.364 114.554 -0.332 0.000 2.684 138 T HA -0.088 4.262 4.350 -0.000 0.000 0.267 138 T C 2.382 176.967 174.700 -0.192 0.000 1.036 138 T CA 1.318 63.215 62.100 -0.339 0.000 1.148 138 T CB -0.602 67.939 68.868 -0.546 0.000 0.863 138 T HN 0.444 nan 8.240 nan 0.000 0.436 139 A N 0.871 123.595 122.820 -0.161 0.000 1.933 139 A HA 0.005 4.325 4.320 -0.000 0.000 0.218 139 A C 2.301 179.836 177.584 -0.081 0.000 1.175 139 A CA 1.244 53.220 52.037 -0.102 0.000 0.628 139 A CB -0.790 18.161 19.000 -0.081 0.000 0.814 139 A HN 0.482 nan 8.150 nan 0.000 0.444 140 L N -0.783 120.391 121.223 -0.081 0.000 2.056 140 L HA -0.130 4.210 4.340 -0.000 0.000 0.207 140 L C 2.518 179.346 176.870 -0.070 0.000 1.078 140 L CA 0.913 55.713 54.840 -0.066 0.000 0.749 140 L CB -0.462 41.563 42.059 -0.056 0.000 0.901 140 L HN 0.236 nan 8.230 nan 0.000 0.433 141 V N -0.549 119.318 119.914 -0.078 0.000 2.343 141 V HA -0.226 3.894 4.120 -0.000 0.000 0.247 141 V C 2.533 178.587 176.094 -0.066 0.000 1.051 141 V CA 1.537 63.794 62.300 -0.071 0.000 1.036 141 V CB -0.435 31.345 31.823 -0.072 0.000 0.654 141 V HN 0.408 nan 8.190 nan 0.000 0.451 142 E N 0.304 120.462 120.200 -0.070 0.000 2.106 142 E HA -0.134 4.216 4.350 -0.000 0.000 0.192 142 E C 2.349 178.920 176.600 -0.047 0.000 0.984 142 E CA 1.454 57.820 56.400 -0.056 0.000 0.806 142 E CB -0.478 29.186 29.700 -0.059 0.000 0.750 142 E HN 0.568 nan 8.360 nan 0.000 0.458 143 A N 1.311 124.101 122.820 -0.051 0.000 1.930 143 A HA -0.034 4.286 4.320 -0.000 0.000 0.217 143 A C 2.392 179.948 177.584 -0.047 0.000 1.175 143 A CA 1.813 53.824 52.037 -0.043 0.000 0.627 143 A CB -0.458 18.515 19.000 -0.044 0.000 0.815 143 A HN 0.252 nan 8.150 nan 0.000 0.443 144 A N -0.433 122.349 122.820 -0.063 0.000 1.933 144 A HA 0.063 4.383 4.320 -0.000 0.000 0.218 144 A C 2.347 179.897 177.584 -0.057 0.000 1.175 144 A CA 2.536 54.524 52.037 -0.082 0.000 0.628 144 A CB -0.770 18.171 19.000 -0.099 0.000 0.814 144 A HN 0.668 nan 8.150 nan 0.000 0.444 145 K N -0.594 119.778 120.400 -0.046 0.000 2.217 145 K HA 0.049 4.369 4.320 -0.000 0.000 0.202 145 K C 2.307 178.896 176.600 -0.019 0.000 1.051 145 K CA 1.713 57.980 56.287 -0.032 0.000 0.952 145 K CB -1.051 31.429 32.500 -0.033 0.000 0.736 145 K HN 0.493 nan 8.250 nan 0.000 0.453 146 S N 0.622 116.310 115.700 -0.019 0.000 2.345 146 S HA -0.077 4.393 4.470 -0.000 0.000 0.220 146 S C 2.039 176.640 174.600 0.003 0.000 1.031 146 S CA 1.458 59.652 58.200 -0.010 0.000 0.996 146 S CB -0.354 62.838 63.200 -0.014 0.000 0.882 146 S HN 0.711 nan 8.310 nan 0.000 0.445 147 I N -0.929 119.647 120.570 0.010 0.000 3.419 147 I HA 0.409 4.579 4.170 -0.000 0.000 0.286 147 I C 0.766 176.925 176.117 0.069 0.000 1.268 147 I CA 0.549 61.873 61.300 0.039 0.000 1.414 147 I CB -0.446 37.587 38.000 0.056 0.000 1.074 147 I HN 0.348 nan 8.210 nan 0.000 0.457 148 G N 1.215 110.044 108.800 0.048 0.000 3.421 148 G HA2 0.298 4.258 3.960 -0.000 0.000 0.656 148 G HA3 0.298 4.258 3.960 -0.000 0.000 0.656 148 G C -0.514 174.459 174.900 0.121 0.000 1.007 148 G CA -0.308 44.828 45.100 0.059 0.000 0.811 148 G HN 1.168 nan 8.290 nan 0.000 0.433 149 A N 1.927 124.774 122.820 0.046 0.000 2.604 149 A HA 0.923 5.243 4.320 -0.000 0.000 0.295 149 A C 0.062 177.633 177.584 -0.023 0.000 1.067 149 A CA 0.078 52.138 52.037 0.039 0.000 0.683 149 A CB 1.299 20.173 19.000 -0.211 0.000 1.281 149 A HN 1.532 nan 8.150 nan 0.000 0.407 150 T N 2.796 117.344 114.554 -0.010 0.000 2.776 150 T HA 0.467 4.817 4.350 -0.000 0.000 0.292 150 T C -0.030 174.560 174.700 -0.183 0.000 0.921 150 T CA 0.570 62.621 62.100 -0.083 0.000 1.038 150 T CB -0.316 68.545 68.868 -0.012 0.000 0.910 150 T HN 0.593 nan 8.240 nan 0.000 0.536 151 T N 4.675 119.063 114.554 -0.277 0.000 2.823 151 T HA 0.401 4.751 4.350 -0.000 0.000 0.279 151 T C -0.442 173.994 174.700 -0.440 0.000 0.998 151 T CA -0.803 61.142 62.100 -0.259 0.000 0.994 151 T CB 0.898 69.680 68.868 -0.145 0.000 0.960 151 T HN 0.521 nan 8.240 nan 0.000 0.448 152 H N 0.996 120.067 119.070 0.002 0.000 2.538 152 H HA 0.544 5.100 4.556 -0.000 0.000 0.353 152 H C -0.936 174.395 175.328 0.006 0.000 1.109 152 H CA -0.582 55.479 56.048 0.023 0.000 1.192 152 H CB 1.828 31.615 29.762 0.042 0.000 1.555 152 H HN 0.285 nan 8.280 nan 0.000 0.518 153 V N 2.040 122.023 119.914 0.116 0.000 2.417 153 V HA 0.742 4.862 4.120 -0.000 0.000 0.291 153 V C 0.596 176.728 176.094 0.063 0.000 1.024 153 V CA -0.257 62.080 62.300 0.061 0.000 0.861 153 V CB 1.303 33.145 31.823 0.031 0.000 0.985 153 V HN 1.101 nan 8.190 nan 0.000 0.436 154 G N 2.968 111.791 108.800 0.039 0.000 2.399 154 G HA2 0.385 4.345 3.960 -0.000 0.000 0.256 154 G HA3 0.385 4.345 3.960 -0.000 0.000 0.256 154 G C -1.413 173.485 174.900 -0.002 0.000 1.236 154 G CA -0.398 44.716 45.100 0.025 0.000 0.914 154 G HN 0.540 nan 8.290 nan 0.000 0.482 155 V N 0.840 120.743 119.914 -0.019 0.000 2.607 155 V HA 0.639 4.758 4.120 -0.000 0.000 0.289 155 V C 0.276 176.316 176.094 -0.090 0.000 1.053 155 V CA -0.076 62.194 62.300 -0.051 0.000 0.996 155 V CB 1.328 33.118 31.823 -0.054 0.000 0.995 155 V HN 0.759 nan 8.190 nan 0.000 0.476 156 T N 3.535 118.022 114.554 -0.111 0.000 2.829 156 T HA 0.633 4.983 4.350 -0.000 0.000 0.280 156 T C -0.046 174.528 174.700 -0.211 0.000 0.999 156 T CA -0.282 61.732 62.100 -0.143 0.000 0.983 156 T CB 1.610 70.426 68.868 -0.086 0.000 0.968 156 T HN 0.910 nan 8.240 nan 0.000 0.446 157 A N 2.398 125.037 122.820 -0.303 0.000 2.302 157 A HA 0.588 4.908 4.320 -0.000 0.000 0.295 157 A C 0.422 177.950 177.584 -0.092 0.000 1.235 157 A CA -0.404 51.423 52.037 -0.350 0.000 0.876 157 A CB 0.261 18.880 19.000 -0.635 0.000 1.133 157 A HN 0.626 nan 8.150 nan 0.000 0.533 158 S N 2.186 117.844 115.700 -0.069 0.000 2.461 158 S HA 0.495 4.965 4.470 -0.000 0.000 0.322 158 S C 0.024 174.642 174.600 0.030 0.000 1.063 158 S CA -0.317 57.883 58.200 -0.001 0.000 1.120 158 S CB 0.267 63.458 63.200 -0.014 0.000 0.968 158 S HN 0.926 nan 8.310 nan 0.000 0.467 159 S N 3.171 118.895 115.700 0.040 0.000 2.549 159 S HA 0.361 4.831 4.470 -0.000 0.000 0.297 159 S C 0.471 175.062 174.600 -0.014 0.000 1.115 159 S CA -0.610 57.595 58.200 0.009 0.000 1.059 159 S CB 1.210 64.363 63.200 -0.078 0.000 1.046 159 S HN 0.696 nan 8.310 nan 0.000 0.506 160 D N 1.743 122.135 120.400 -0.013 0.000 2.363 160 D HA 0.116 4.756 4.640 -0.000 0.000 0.220 160 D C 0.693 176.976 176.300 -0.029 0.000 0.994 160 D CA 0.815 54.810 54.000 -0.009 0.000 0.890 160 D CB 0.208 41.017 40.800 0.015 0.000 0.906 160 D HN 0.715 nan 8.370 nan 0.000 0.530 161 T N -3.990 110.514 114.554 -0.083 0.000 2.916 161 T HA 0.288 4.638 4.350 -0.000 0.000 0.292 161 T C 0.481 175.126 174.700 -0.091 0.000 1.055 161 T CA -0.867 61.198 62.100 -0.058 0.000 1.009 161 T CB 1.224 70.040 68.868 -0.086 0.000 1.118 161 T HN -0.137 nan 8.240 nan 0.000 0.497 162 F N 0.003 119.834 119.950 -0.198 0.000 2.335 162 F HA 0.210 4.737 4.527 0.000 0.000 0.296 162 F C 1.034 176.517 175.800 -0.529 0.000 1.091 162 F CA 0.679 58.446 58.000 -0.388 0.000 1.399 162 F CB -0.061 38.646 39.000 -0.489 0.000 1.067 162 F HN 0.687 nan 8.300 nan 0.000 0.520 163 Y N 0.545 120.800 120.300 -0.075 0.000 2.344 163 Y HA 0.150 4.700 4.550 -0.000 0.000 0.261 163 Y C -0.458 175.270 175.900 -0.286 0.000 1.080 163 Y CA 0.430 58.442 58.100 -0.146 0.000 1.151 163 Y CB -1.951 36.503 38.460 -0.010 0.000 1.059 163 Y HN -0.215 nan 8.280 nan 0.000 0.490 164 P HA -0.079 nan 4.420 nan 0.000 0.217 164 P C 1.486 178.525 177.300 -0.436 0.000 1.151 164 P CA 2.156 65.115 63.100 -0.236 0.000 0.828 164 P CB -0.200 31.409 31.700 -0.153 0.000 0.788 165 G N -0.132 108.299 108.800 -0.616 0.000 2.509 165 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.218 165 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.218 165 G C 1.313 175.858 174.900 -0.592 0.000 1.124 165 G CA 0.261 44.784 45.100 -0.961 0.000 0.776 165 G HN 0.374 nan 8.290 nan 0.000 0.547 166 Q N -0.562 118.835 119.800 -0.671 0.000 2.172 166 Q HA 0.215 4.555 4.340 -0.000 0.000 0.217 166 Q C -0.061 175.612 176.000 -0.546 0.000 0.832 166 Q CA -0.311 54.836 55.803 -1.094 0.000 1.010 166 Q CB 0.534 28.486 28.738 -1.311 0.000 1.133 166 Q HN 0.527 nan 8.270 nan 0.000 0.489 167 E N 1.691 121.703 120.200 -0.312 0.000 2.228 167 E HA -0.235 4.115 4.350 -0.000 0.000 0.213 167 E C -0.872 175.581 176.600 -0.246 0.000 1.282 167 E CA 0.201 56.464 56.400 -0.228 0.000 0.707 167 E CB -0.355 29.355 29.700 0.016 0.000 1.150 167 E HN 0.338 nan 8.360 nan 0.000 0.362 168 R N 0.150 120.485 120.500 -0.274 0.000 2.254 168 R HA 0.193 4.533 4.340 -0.000 0.000 0.318 168 R C 0.284 176.483 176.300 -0.168 0.000 1.031 168 R CA -0.137 55.898 56.100 -0.108 0.000 0.905 168 R CB 0.501 30.798 30.300 -0.005 0.000 1.050 168 R HN 0.212 nan 8.270 nan 0.000 0.456 169 Y N 0.174 120.510 120.300 0.061 0.000 2.442 169 Y HA -0.008 4.542 4.550 -0.000 0.000 0.250 169 Y C 0.699 176.630 175.900 0.051 0.000 1.113 169 Y CA -0.238 57.891 58.100 0.049 0.000 1.273 169 Y CB 0.525 39.003 38.460 0.031 0.000 1.138 169 Y HN 0.542 nan 8.280 nan 0.000 0.522 170 D N 1.484 122.004 120.400 0.199 0.000 2.767 170 D HA 0.023 4.663 4.640 -0.000 0.000 0.231 170 D C 0.230 176.594 176.300 0.107 0.000 1.105 170 D CA 0.298 54.387 54.000 0.148 0.000 1.024 170 D CB -0.477 40.415 40.800 0.153 0.000 1.123 170 D HN 0.236 nan 8.370 nan 0.000 0.470 171 T N -3.843 110.745 114.554 0.056 0.000 2.831 171 T HA 0.216 4.566 4.350 -0.000 0.000 0.287 171 T C 0.853 175.561 174.700 0.014 0.000 1.070 171 T CA -0.975 61.109 62.100 -0.026 0.000 1.010 171 T CB 1.158 69.986 68.868 -0.066 0.000 1.264 171 T HN 0.092 nan 8.240 nan 0.000 0.532 172 Y N 1.420 121.655 120.300 -0.109 0.000 2.128 172 Y HA -0.153 4.397 4.550 -0.000 0.000 0.284 172 Y C 2.774 178.653 175.900 -0.035 0.000 1.154 172 Y CA 2.693 60.751 58.100 -0.069 0.000 1.149 172 Y CB -0.319 38.089 38.460 -0.086 0.000 0.976 172 Y HN 0.746 nan 8.280 nan 0.000 0.505 173 S N -1.032 114.603 115.700 -0.107 0.000 2.425 173 S HA 0.128 4.598 4.470 -0.000 0.000 0.225 173 S C 1.856 176.406 174.600 -0.083 0.000 1.024 173 S CA 0.632 58.735 58.200 -0.162 0.000 0.951 173 S CB -0.520 62.671 63.200 -0.016 0.000 0.796 173 S HN 0.998 nan 8.310 nan 0.000 0.498 174 G N 2.021 110.815 108.800 -0.012 0.000 2.155 174 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.257 174 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.257 174 G C 0.015 175.012 174.900 0.161 0.000 0.983 174 G CA 0.445 45.589 45.100 0.073 0.000 0.676 174 G HN 1.025 nan 8.290 nan 0.000 0.528 175 R N -1.447 119.110 120.500 0.096 0.000 2.803 175 R HA 0.831 5.171 4.340 -0.000 0.000 0.276 175 R C -1.004 175.310 176.300 0.023 0.000 0.978 175 R CA -1.051 55.123 56.100 0.123 0.000 0.939 175 R CB 2.254 32.601 30.300 0.079 0.000 1.179 175 R HN 0.241 nan 8.270 nan 0.000 0.472 176 V N 2.595 122.535 119.914 0.043 0.000 2.588 176 V HA 0.259 4.379 4.120 -0.000 0.000 0.304 176 V C -0.033 176.119 176.094 0.096 0.000 1.042 176 V CA -1.087 61.195 62.300 -0.030 0.000 0.877 176 V CB 1.837 33.522 31.823 -0.231 0.000 0.996 176 V HN 0.694 nan 8.190 nan 0.000 0.425 177 V N 5.829 125.820 119.914 0.128 0.000 2.928 177 V HA 0.020 4.140 4.120 -0.000 0.000 0.307 177 V C 1.883 178.086 176.094 0.182 0.000 1.105 177 V CA 0.731 63.130 62.300 0.166 0.000 1.223 177 V CB 0.799 32.746 31.823 0.207 0.000 0.930 177 V HN 0.968 nan 8.190 nan 0.000 0.499 178 R N 3.067 123.646 120.500 0.132 0.000 2.134 178 R HA -0.269 4.071 4.340 -0.000 0.000 0.248 178 R C 1.979 178.321 176.300 0.070 0.000 1.143 178 R CA 2.746 58.902 56.100 0.093 0.000 0.957 178 R CB -0.556 29.786 30.300 0.070 0.000 0.867 178 R HN 0.998 nan 8.270 nan 0.000 0.441 179 H N -1.146 117.910 119.070 -0.024 0.000 2.422 179 H HA -0.143 4.413 4.556 -0.000 0.000 0.298 179 H C 1.077 176.206 175.328 -0.331 0.000 1.098 179 H CA 2.285 58.215 56.048 -0.196 0.000 1.315 179 H CB -0.083 29.513 29.762 -0.276 0.000 1.382 179 H HN 0.239 nan 8.280 nan 0.000 0.523 180 F N -0.214 119.776 119.950 0.066 0.000 2.695 180 F HA 0.213 4.740 4.527 0.000 0.000 0.303 180 F C 0.808 176.600 175.800 -0.014 0.000 1.091 180 F CA -0.266 57.745 58.000 0.019 0.000 1.300 180 F CB 0.387 39.436 39.000 0.081 0.000 1.071 180 F HN -0.180 nan 8.300 nan 0.000 0.578 181 K N 0.978 121.451 120.400 0.122 0.000 2.412 181 K HA 0.198 4.518 4.320 -0.000 0.000 0.284 181 K C 1.075 177.694 176.600 0.033 0.000 1.046 181 K CA 0.832 57.190 56.287 0.118 0.000 0.999 181 K CB 0.442 33.010 32.500 0.113 0.000 0.941 181 K HN 0.413 nan 8.250 nan 0.000 0.474 182 G N 2.194 111.033 108.800 0.064 0.000 2.148 182 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.254 182 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.254 182 G C 0.920 175.746 174.900 -0.123 0.000 0.981 182 G CA 0.910 46.001 45.100 -0.016 0.000 0.670 182 G HN 0.655 nan 8.290 nan 0.000 0.528 183 S N -0.780 114.848 115.700 -0.120 0.000 2.387 183 S HA 0.057 4.527 4.470 -0.000 0.000 0.226 183 S C 2.252 176.596 174.600 -0.426 0.000 1.026 183 S CA 1.572 59.551 58.200 -0.368 0.000 0.972 183 S CB -0.261 62.892 63.200 -0.079 0.000 0.814 183 S HN 0.607 nan 8.310 nan 0.000 0.477 184 M N 1.490 121.106 119.600 0.027 0.000 2.086 184 M HA -0.110 4.370 4.480 -0.000 0.000 0.261 184 M C 2.409 178.738 176.300 0.047 0.000 1.067 184 M CA 1.989 57.412 55.300 0.205 0.000 1.116 184 M CB -0.273 32.507 32.600 0.299 0.000 1.348 184 M HN 0.468 nan 8.290 nan 0.000 0.407 185 E N -0.185 120.006 120.200 -0.015 0.000 2.118 185 E HA -0.292 4.058 4.350 -0.000 0.000 0.195 185 E C 1.764 178.311 176.600 -0.088 0.000 0.992 185 E CA 1.711 58.091 56.400 -0.033 0.000 0.804 185 E CB 0.028 29.707 29.700 -0.035 0.000 0.741 185 E HN 0.547 nan 8.360 nan 0.000 0.458 186 E N -0.182 119.880 120.200 -0.230 0.000 2.047 186 E HA -0.175 4.175 4.350 -0.000 0.000 0.191 186 E C 1.652 178.159 176.600 -0.154 0.000 0.987 186 E CA 1.768 57.984 56.400 -0.308 0.000 0.799 186 E CB -0.312 29.025 29.700 -0.605 0.000 0.752 186 E HN 0.391 nan 8.360 nan 0.000 0.449 187 W N 0.722 122.016 121.300 -0.009 0.000 2.358 187 W HA -0.163 4.497 4.660 -0.000 0.000 0.303 187 W C 2.551 179.034 176.519 -0.061 0.000 1.208 187 W CA 0.526 57.843 57.345 -0.047 0.000 1.274 187 W CB -0.224 29.177 29.460 -0.098 0.000 1.138 187 W HN 0.174 nan 8.180 nan 0.000 0.515 188 Q N 0.447 120.334 119.800 0.145 0.000 2.061 188 Q HA -0.212 4.128 4.340 -0.000 0.000 0.204 188 Q C 2.516 178.551 176.000 0.059 0.000 0.984 188 Q CA 1.876 57.721 55.803 0.070 0.000 0.846 188 Q CB -0.636 28.128 28.738 0.043 0.000 0.902 188 Q HN 0.335 nan 8.270 nan 0.000 0.421 189 A N 0.393 123.238 122.820 0.042 0.000 2.019 189 A HA -0.130 4.190 4.320 -0.000 0.000 0.219 189 A C 1.846 179.458 177.584 0.048 0.000 1.164 189 A CA 1.192 53.247 52.037 0.029 0.000 0.644 189 A CB -0.339 18.662 19.000 0.001 0.000 0.805 189 A HN 0.314 nan 8.150 nan 0.000 0.449 190 M N -1.289 118.362 119.600 0.084 0.000 2.561 190 M HA 0.168 4.648 4.480 -0.000 0.000 0.238 190 M C 1.292 177.641 176.300 0.082 0.000 1.131 190 M CA 0.755 56.116 55.300 0.101 0.000 1.046 190 M CB 0.253 32.962 32.600 0.182 0.000 1.532 190 M HN 0.607 nan 8.290 nan 0.000 0.497 191 G N 0.656 109.498 108.800 0.070 0.000 2.143 191 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.249 191 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.249 191 G C 0.053 174.973 174.900 0.034 0.000 0.981 191 G CA -0.180 44.953 45.100 0.056 0.000 0.665 191 G HN 0.311 nan 8.290 nan 0.000 0.528 192 V N 1.814 121.745 119.914 0.028 0.000 2.599 192 V HA 0.173 4.293 4.120 -0.000 0.000 0.300 192 V C 1.891 177.933 176.094 -0.087 0.000 1.034 192 V CA 1.086 63.358 62.300 -0.046 0.000 1.115 192 V CB 1.127 32.901 31.823 -0.081 0.000 0.934 192 V HN 0.412 nan 8.190 nan 0.000 0.485 193 M N 3.627 123.161 119.600 -0.109 0.000 2.193 193 M HA 0.077 4.558 4.480 -0.000 0.000 0.265 193 M C 0.691 176.886 176.300 -0.175 0.000 1.071 193 M CA 1.415 56.636 55.300 -0.132 0.000 1.140 193 M CB -0.111 32.431 32.600 -0.096 0.000 1.369 193 M HN 0.985 nan 8.290 nan 0.000 0.423 194 N N -2.259 116.314 118.700 -0.212 0.000 3.046 194 N HA 0.287 5.027 4.740 -0.000 0.000 0.243 194 N C -1.826 173.516 175.510 -0.279 0.000 1.452 194 N CA -0.922 52.006 53.050 -0.203 0.000 0.882 194 N CB 1.066 39.494 38.487 -0.099 0.000 1.425 194 N HN -0.036 nan 8.380 nan 0.000 0.517 195 Y N -0.435 119.816 120.300 -0.082 0.000 2.352 195 Y HA 0.459 5.009 4.550 -0.000 0.000 0.339 195 Y C -0.212 175.636 175.900 -0.087 0.000 0.992 195 Y CA -0.380 57.658 58.100 -0.103 0.000 1.100 195 Y CB 1.723 40.101 38.460 -0.137 0.000 1.192 195 Y HN 0.836 nan 8.280 nan 0.000 0.458 196 E N 0.593 120.855 120.200 0.103 0.000 2.391 196 E HA 0.501 4.851 4.350 -0.000 0.000 0.256 196 E C -0.912 175.715 176.600 0.045 0.000 0.975 196 E CA -0.804 55.632 56.400 0.060 0.000 0.881 196 E CB 1.201 30.923 29.700 0.036 0.000 1.728 196 E HN 0.527 nan 8.360 nan 0.000 0.446 197 M N -0.610 119.012 119.600 0.036 0.000 2.340 197 M HA 0.326 4.806 4.480 -0.000 0.000 0.345 197 M C -0.145 176.164 176.300 0.016 0.000 1.008 197 M CA 0.247 55.563 55.300 0.027 0.000 0.987 197 M CB 0.691 33.315 32.600 0.039 0.000 1.598 197 M HN 0.518 nan 8.290 nan 0.000 0.569 198 E N -0.794 119.413 120.200 0.011 0.000 2.535 198 E HA 0.066 4.416 4.350 -0.000 0.000 0.216 198 E C 1.793 178.387 176.600 -0.011 0.000 0.845 198 E CA 0.573 56.974 56.400 0.001 0.000 1.306 198 E CB 0.406 30.108 29.700 0.004 0.000 1.291 198 E HN 0.299 nan 8.360 nan 0.000 0.635 199 S N 0.960 116.655 115.700 -0.008 0.000 2.368 199 S HA -0.122 4.348 4.470 -0.000 0.000 0.225 199 S C 2.242 176.831 174.600 -0.018 0.000 1.030 199 S CA 1.011 59.202 58.200 -0.015 0.000 0.999 199 S CB -0.338 62.854 63.200 -0.014 0.000 0.844 199 S HN 0.229 nan 8.310 nan 0.000 0.459 200 A N 1.825 124.639 122.820 -0.010 0.000 1.883 200 A HA -0.068 4.252 4.320 -0.000 0.000 0.217 200 A C 2.462 180.048 177.584 0.002 0.000 1.186 200 A CA 2.275 54.314 52.037 0.003 0.000 0.624 200 A CB -1.762 17.246 19.000 0.014 0.000 0.822 200 A HN 0.579 nan 8.150 nan 0.000 0.444 201 T N -0.055 114.493 114.554 -0.011 0.000 2.674 201 T HA -0.129 4.221 4.350 -0.000 0.000 0.265 201 T C 1.887 176.508 174.700 -0.132 0.000 1.039 201 T CA 1.526 63.604 62.100 -0.036 0.000 1.150 201 T CB -0.455 68.400 68.868 -0.021 0.000 0.864 201 T HN 0.359 nan 8.240 nan 0.000 0.427 202 L N 1.009 122.159 121.223 -0.122 0.000 1.989 202 L HA -0.046 4.294 4.340 -0.000 0.000 0.211 202 L C 2.224 178.999 176.870 -0.158 0.000 1.071 202 L CA 1.740 56.475 54.840 -0.176 0.000 0.749 202 L CB -0.644 41.346 42.059 -0.115 0.000 0.890 202 L HN 0.249 nan 8.230 nan 0.000 0.431 203 L N -1.330 119.849 121.223 -0.073 0.000 2.056 203 L HA -0.177 4.163 4.340 -0.000 0.000 0.207 203 L C 2.373 179.244 176.870 0.003 0.000 1.078 203 L CA 1.645 56.471 54.840 -0.023 0.000 0.749 203 L CB -1.153 40.913 42.059 0.010 0.000 0.901 203 L HN 0.324 nan 8.230 nan 0.000 0.433 204 T N 0.638 115.192 114.554 -0.000 0.000 2.737 204 T HA -0.217 4.133 4.350 -0.000 0.000 0.265 204 T C 1.863 176.487 174.700 -0.127 0.000 1.038 204 T CA 1.902 64.027 62.100 0.042 0.000 1.144 204 T CB -0.252 68.662 68.868 0.076 0.000 0.866 204 T HN 0.442 nan 8.240 nan 0.000 0.434 205 M N 0.253 119.643 119.600 -0.350 0.000 2.296 205 M HA -0.012 4.468 4.480 -0.000 0.000 0.265 205 M C 2.133 178.180 176.300 -0.421 0.000 1.064 205 M CA 1.481 56.349 55.300 -0.721 0.000 1.109 205 M CB -0.995 30.712 32.600 -1.487 0.000 1.396 205 M HN 0.194 nan 8.290 nan 0.000 0.430 206 C N 1.228 120.368 119.300 -0.265 0.000 2.522 206 C HA 0.228 4.688 4.460 -0.000 0.000 0.280 206 C C 3.248 178.226 174.990 -0.021 0.000 1.303 206 C CA 0.868 59.806 59.018 -0.134 0.000 1.709 206 C CB -1.017 26.670 27.740 -0.089 0.000 2.071 206 C HN 0.758 nan 8.230 nan 0.000 0.492 207 A N 1.092 123.936 122.820 0.040 0.000 2.015 207 A HA -0.108 4.212 4.320 -0.000 0.000 0.219 207 A C 2.115 179.810 177.584 0.185 0.000 1.163 207 A CA 2.027 54.162 52.037 0.163 0.000 0.646 207 A CB -0.545 18.624 19.000 0.282 0.000 0.806 207 A HN 0.702 nan 8.150 nan 0.000 0.448 208 S N -1.954 113.738 115.700 -0.012 0.000 2.556 208 S HA 0.187 4.657 4.470 -0.000 0.000 0.216 208 S C 0.928 175.486 174.600 -0.071 0.000 0.970 208 S CA 0.201 58.293 58.200 -0.181 0.000 0.912 208 S CB 0.122 62.987 63.200 -0.559 0.000 0.790 208 S HN 0.624 nan 8.310 nan 0.000 0.504 209 Q N 0.262 120.046 119.800 -0.027 0.000 2.093 209 Q HA 0.348 4.688 4.340 -0.000 0.000 0.217 209 Q C 0.651 176.668 176.000 0.027 0.000 0.785 209 Q CA 0.079 55.882 55.803 -0.000 0.000 1.038 209 Q CB 1.116 29.844 28.738 -0.017 0.000 1.190 209 Q HN 0.636 nan 8.270 nan 0.000 0.468 210 G N 1.494 110.320 108.800 0.044 0.000 2.176 210 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.252 210 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.252 210 G C -0.165 174.775 174.900 0.067 0.000 1.024 210 G CA 0.178 45.313 45.100 0.058 0.000 0.755 210 G HN 0.243 nan 8.290 nan 0.000 0.507 211 L N -0.401 120.865 121.223 0.072 0.000 2.325 211 L HA 0.627 4.967 4.340 -0.000 0.000 0.278 211 L C 0.989 177.931 176.870 0.121 0.000 1.023 211 L CA -1.111 53.800 54.840 0.117 0.000 0.811 211 L CB 1.374 43.528 42.059 0.158 0.000 1.249 211 L HN 0.051 nan 8.230 nan 0.000 0.431 212 R N 1.937 122.520 120.500 0.138 0.000 2.308 212 R HA 0.720 5.060 4.340 -0.000 0.000 0.305 212 R C -0.649 175.745 176.300 0.156 0.000 1.053 212 R CA -0.417 55.752 56.100 0.116 0.000 0.957 212 R CB 1.388 31.734 30.300 0.077 0.000 1.022 212 R HN 0.709 nan 8.270 nan 0.000 0.461 213 A N 1.630 124.518 122.820 0.114 0.000 2.422 213 A HA 0.765 5.085 4.320 -0.000 0.000 0.302 213 A C -0.647 176.977 177.584 0.066 0.000 1.041 213 A CA -0.657 51.447 52.037 0.111 0.000 0.708 213 A CB 2.125 21.165 19.000 0.067 0.000 1.257 213 A HN 0.760 nan 8.150 nan 0.000 0.414 214 G N 0.029 108.865 108.800 0.060 0.000 2.563 214 G HA2 0.660 4.620 3.960 -0.000 0.000 0.302 214 G HA3 0.660 4.620 3.960 -0.000 0.000 0.302 214 G C -1.161 173.754 174.900 0.025 0.000 1.301 214 G CA -0.566 44.551 45.100 0.028 0.000 0.965 214 G HN 0.988 nan 8.290 nan 0.000 0.480 215 M N 2.103 121.708 119.600 0.008 0.000 2.213 215 M HA 0.696 5.176 4.480 -0.000 0.000 0.286 215 M C -1.789 174.508 176.300 -0.005 0.000 1.008 215 M CA -0.887 54.416 55.300 0.005 0.000 0.937 215 M CB 1.873 34.474 32.600 0.002 0.000 1.600 215 M HN 0.597 nan 8.290 nan 0.000 0.450 216 V N 4.158 124.068 119.914 -0.006 0.000 2.841 216 V HA 1.040 5.160 4.120 -0.000 0.000 0.310 216 V C -1.575 174.512 176.094 -0.011 0.000 1.090 216 V CA 0.037 62.328 62.300 -0.016 0.000 0.930 216 V CB 1.993 33.799 31.823 -0.028 0.000 1.014 216 V HN 1.153 nan 8.190 nan 0.000 0.425 217 A N 3.698 126.510 122.820 -0.014 0.000 2.549 217 A HA 0.888 5.208 4.320 -0.000 0.000 0.297 217 A C -0.284 177.296 177.584 -0.007 0.000 1.061 217 A CA -0.110 51.924 52.037 -0.006 0.000 0.690 217 A CB 1.871 20.872 19.000 0.002 0.000 1.287 217 A HN 1.502 nan 8.150 nan 0.000 0.402 218 G N 0.239 109.040 108.800 0.001 0.000 2.332 218 G HA2 0.523 4.483 3.960 -0.000 0.000 0.310 218 G HA3 0.523 4.483 3.960 -0.000 0.000 0.310 218 G C -0.482 174.431 174.900 0.022 0.000 1.123 218 G CA -0.347 44.759 45.100 0.011 0.000 0.873 218 G HN 0.912 nan 8.290 nan 0.000 0.460 219 V N 3.941 123.871 119.914 0.027 0.000 2.439 219 V HA 0.094 4.214 4.120 -0.000 0.000 0.271 219 V C 1.302 177.415 176.094 0.031 0.000 1.040 219 V CA 0.098 62.412 62.300 0.024 0.000 1.002 219 V CB 0.513 32.346 31.823 0.018 0.000 1.000 219 V HN 0.772 nan 8.190 nan 0.000 0.477 220 I N 2.883 123.472 120.570 0.032 0.000 4.057 220 I HA 0.473 4.643 4.170 -0.000 0.000 0.334 220 I C 0.189 176.326 176.117 0.034 0.000 1.308 220 I CA 0.301 61.622 61.300 0.035 0.000 1.125 220 I CB 0.836 38.858 38.000 0.037 0.000 1.034 220 I HN 0.370 nan 8.210 nan 0.000 0.401 221 V N 1.833 121.765 119.914 0.030 0.000 2.891 221 V HA 0.392 4.512 4.120 -0.000 0.000 0.304 221 V C -1.441 174.661 176.094 0.012 0.000 1.171 221 V CA -0.600 61.716 62.300 0.027 0.000 0.943 221 V CB 2.356 34.202 31.823 0.038 0.000 1.037 221 V HN 0.345 nan 8.190 nan 0.000 0.427 222 N N 4.431 123.135 118.700 0.007 0.000 2.417 222 N HA 0.357 5.097 4.740 -0.000 0.000 0.274 222 N C 0.778 176.293 175.510 0.007 0.000 0.987 222 N CA -0.590 52.456 53.050 -0.007 0.000 0.912 222 N CB 1.780 40.253 38.487 -0.022 0.000 1.177 222 N HN 0.505 nan 8.380 nan 0.000 0.490 223 R N 1.067 121.575 120.500 0.014 0.000 2.189 223 R HA -0.053 4.287 4.340 -0.000 0.000 0.223 223 R C 1.463 177.782 176.300 0.032 0.000 1.092 223 R CA 1.270 57.390 56.100 0.033 0.000 0.989 223 R CB -0.710 29.629 30.300 0.065 0.000 0.876 223 R HN 0.719 nan 8.270 nan 0.000 0.457 224 T N -1.602 112.963 114.554 0.018 0.000 3.067 224 T HA -0.046 4.304 4.350 -0.000 0.000 0.261 224 T C 1.631 176.341 174.700 0.016 0.000 1.110 224 T CA 0.606 62.717 62.100 0.018 0.000 1.113 224 T CB 0.151 69.024 68.868 0.008 0.000 0.917 224 T HN 0.395 nan 8.240 nan 0.000 0.499 225 Q N 0.156 119.965 119.800 0.014 0.000 2.288 225 Q HA 0.255 4.595 4.340 -0.000 0.000 0.256 225 Q C 0.831 176.843 176.000 0.020 0.000 0.835 225 Q CA -0.329 55.483 55.803 0.015 0.000 0.958 225 Q CB 0.336 29.081 28.738 0.012 0.000 1.125 225 Q HN 0.677 nan 8.270 nan 0.000 0.513 226 Q N -0.199 119.615 119.800 0.023 0.000 2.685 226 Q HA 0.304 4.644 4.340 -0.000 0.000 0.301 226 Q C -0.651 175.370 176.000 0.034 0.000 0.924 226 Q CA -0.312 55.508 55.803 0.029 0.000 0.755 226 Q CB 1.585 30.340 28.738 0.027 0.000 1.470 226 Q HN -0.012 nan 8.270 nan 0.000 0.434 227 E N 0.561 120.787 120.200 0.042 0.000 2.399 227 E HA 0.374 4.724 4.350 -0.000 0.000 0.206 227 E C -0.235 176.404 176.600 0.064 0.000 0.812 227 E CA 0.222 56.654 56.400 0.052 0.000 1.138 227 E CB 0.539 30.277 29.700 0.064 0.000 1.140 227 E HN 0.603 nan 8.360 nan 0.000 0.536 228 I N 4.037 124.642 120.570 0.059 0.000 2.331 228 I HA 0.300 4.470 4.170 -0.000 0.000 0.292 228 I C -2.010 174.136 176.117 0.047 0.000 0.998 228 I CA -2.254 59.081 61.300 0.059 0.000 1.267 228 I CB 1.336 39.367 38.000 0.052 0.000 1.386 228 I HN 0.075 nan 8.210 nan 0.000 0.476 229 P HA 0.100 nan 4.420 nan 0.000 0.274 229 P C -1.009 176.308 177.300 0.029 0.000 1.237 229 P CA -0.481 62.642 63.100 0.038 0.000 0.793 229 P CB 0.630 32.355 31.700 0.042 0.000 0.977 230 N N 0.335 119.050 118.700 0.024 0.000 2.458 230 N HA 0.322 5.062 4.740 -0.000 0.000 0.270 230 N C 0.172 175.691 175.510 0.014 0.000 1.102 230 N CA -0.423 52.638 53.050 0.018 0.000 0.967 230 N CB 0.257 38.754 38.487 0.016 0.000 1.078 230 N HN 0.380 nan 8.380 nan 0.000 0.471 231 A N 3.416 126.243 122.820 0.011 0.000 3.029 231 A HA 0.098 4.418 4.320 -0.000 0.000 0.251 231 A C 0.881 178.467 177.584 0.003 0.000 1.749 231 A CA 0.021 52.062 52.037 0.006 0.000 1.386 231 A CB -0.686 18.316 19.000 0.004 0.000 1.043 231 A HN 0.905 nan 8.150 nan 0.000 0.638 232 E N -1.495 118.707 120.200 0.004 0.000 2.447 232 E HA -0.085 4.265 4.350 -0.000 0.000 0.244 232 E C 1.054 177.656 176.600 0.003 0.000 1.098 232 E CA 1.044 57.445 56.400 0.001 0.000 1.724 232 E CB -0.427 29.273 29.700 0.000 0.000 3.247 232 E HN 0.403 nan 8.360 nan 0.000 1.055 233 T N 2.036 116.594 114.554 0.007 0.000 2.915 233 T HA -0.013 4.337 4.350 -0.000 0.000 0.269 233 T C 1.944 176.655 174.700 0.018 0.000 1.071 233 T CA 1.289 63.397 62.100 0.012 0.000 1.132 233 T CB -0.132 68.746 68.868 0.016 0.000 0.878 233 T HN 0.151 nan 8.240 nan 0.000 0.479 234 M N 1.203 120.812 119.600 0.016 0.000 2.065 234 M HA -0.152 4.328 4.480 -0.000 0.000 0.259 234 M C 3.052 179.360 176.300 0.013 0.000 1.069 234 M CA 2.210 57.520 55.300 0.017 0.000 1.110 234 M CB -0.503 32.104 32.600 0.012 0.000 1.328 234 M HN 0.380 nan 8.290 nan 0.000 0.405 235 K N 0.004 120.408 120.400 0.005 0.000 2.057 235 K HA -0.220 4.100 4.320 -0.000 0.000 0.207 235 K C 1.592 178.194 176.600 0.003 0.000 1.049 235 K CA 2.013 58.300 56.287 -0.000 0.000 0.931 235 K CB -1.174 31.322 32.500 -0.007 0.000 0.714 235 K HN 0.481 nan 8.250 nan 0.000 0.440 236 Q N 0.093 119.894 119.800 0.002 0.000 2.084 236 Q HA -0.098 4.242 4.340 -0.000 0.000 0.202 236 Q C 2.317 178.335 176.000 0.029 0.000 0.978 236 Q CA 2.452 58.253 55.803 -0.004 0.000 0.844 236 Q CB -0.345 28.382 28.738 -0.018 0.000 0.898 236 Q HN 0.615 nan 8.270 nan 0.000 0.426 237 T N 0.263 114.847 114.554 0.050 0.000 2.777 237 T HA -0.146 4.204 4.350 -0.000 0.000 0.266 237 T C 1.461 176.214 174.700 0.088 0.000 1.040 237 T CA 1.279 63.436 62.100 0.094 0.000 1.141 237 T CB -0.232 68.677 68.868 0.068 0.000 0.868 237 T HN 0.434 nan 8.240 nan 0.000 0.444 238 E N 0.848 121.076 120.200 0.047 0.000 2.077 238 E HA -0.136 4.214 4.350 -0.000 0.000 0.193 238 E C 2.343 178.965 176.600 0.035 0.000 0.989 238 E CA 1.162 57.580 56.400 0.029 0.000 0.800 238 E CB -0.070 29.635 29.700 0.009 0.000 0.746 238 E HN 0.309 nan 8.360 nan 0.000 0.452 239 S N -0.315 115.407 115.700 0.037 0.000 2.382 239 S HA -0.184 4.286 4.470 -0.000 0.000 0.228 239 S C 1.688 176.342 174.600 0.090 0.000 1.027 239 S CA 1.116 59.336 58.200 0.034 0.000 0.991 239 S CB -0.414 62.792 63.200 0.009 0.000 0.823 239 S HN 0.395 nan 8.310 nan 0.000 0.469 240 H N 1.825 120.887 119.070 -0.013 0.000 2.293 240 H HA 0.050 4.606 4.556 -0.000 0.000 0.300 240 H C 2.262 177.583 175.328 -0.012 0.000 1.082 240 H CA 1.689 57.730 56.048 -0.011 0.000 1.308 240 H CB -0.841 28.917 29.762 -0.007 0.000 1.375 240 H HN 0.331 nan 8.280 nan 0.000 0.495 241 A N -0.115 122.737 122.820 0.052 0.000 1.933 241 A HA -0.096 4.224 4.320 -0.000 0.000 0.218 241 A C 2.881 180.457 177.584 -0.014 0.000 1.175 241 A CA 1.621 53.639 52.037 -0.031 0.000 0.628 241 A CB -0.908 18.081 19.000 -0.018 0.000 0.814 241 A HN 0.301 nan 8.150 nan 0.000 0.444 242 V N -0.006 119.913 119.914 0.008 0.000 2.407 242 V HA -0.265 3.855 4.120 -0.000 0.000 0.248 242 V C 2.482 178.576 176.094 0.000 0.000 1.055 242 V CA 2.343 64.641 62.300 -0.002 0.000 1.049 242 V CB -0.584 31.234 31.823 -0.009 0.000 0.662 242 V HN 0.558 nan 8.190 nan 0.000 0.455 243 K N -0.499 119.914 120.400 0.021 0.000 2.097 243 K HA -0.118 4.202 4.320 -0.000 0.000 0.206 243 K C 1.988 178.591 176.600 0.005 0.000 1.049 243 K CA 1.487 57.788 56.287 0.024 0.000 0.933 243 K CB -0.206 32.334 32.500 0.066 0.000 0.717 243 K HN 0.405 nan 8.250 nan 0.000 0.442 244 I N -0.199 120.362 120.570 -0.015 0.000 2.286 244 I HA -0.222 3.948 4.170 -0.000 0.000 0.245 244 I C 2.168 178.265 176.117 -0.033 0.000 1.104 244 I CA 0.641 61.917 61.300 -0.041 0.000 1.397 244 I CB -0.076 37.871 38.000 -0.089 0.000 1.072 244 I HN -0.035 nan 8.210 nan 0.000 0.417 245 V N 0.189 120.087 119.914 -0.027 0.000 2.515 245 V HA -0.173 3.947 4.120 -0.000 0.000 0.250 245 V C 2.287 178.371 176.094 -0.017 0.000 1.058 245 V CA 1.526 63.814 62.300 -0.021 0.000 1.064 245 V CB 0.203 32.018 31.823 -0.013 0.000 0.675 245 V HN 0.216 nan 8.190 nan 0.000 0.461 246 V N -0.065 119.840 119.914 -0.014 0.000 2.379 246 V HA -0.150 3.970 4.120 -0.000 0.000 0.245 246 V C 2.468 178.554 176.094 -0.014 0.000 1.044 246 V CA 2.053 64.345 62.300 -0.012 0.000 1.036 246 V CB -0.517 31.300 31.823 -0.010 0.000 0.664 246 V HN 0.642 nan 8.190 nan 0.000 0.453 247 E N 0.962 121.153 120.200 -0.015 0.000 2.150 247 E HA -0.117 4.233 4.350 -0.000 0.000 0.193 247 E C 2.086 178.672 176.600 -0.023 0.000 0.985 247 E CA 1.460 57.850 56.400 -0.016 0.000 0.814 247 E CB -0.376 29.315 29.700 -0.015 0.000 0.752 247 E HN 0.496 nan 8.360 nan 0.000 0.466 248 A N 0.755 123.558 122.820 -0.028 0.000 1.930 248 A HA 0.007 4.327 4.320 -0.000 0.000 0.217 248 A C 2.427 179.992 177.584 -0.031 0.000 1.175 248 A CA 1.786 53.803 52.037 -0.034 0.000 0.627 248 A CB -0.934 18.043 19.000 -0.038 0.000 0.815 248 A HN 0.373 nan 8.150 nan 0.000 0.443 249 A N -0.454 122.351 122.820 -0.026 0.000 1.972 249 A HA -0.153 4.167 4.320 -0.000 0.000 0.219 249 A C 2.210 179.779 177.584 -0.024 0.000 1.169 249 A CA 1.510 53.532 52.037 -0.026 0.000 0.635 249 A CB -0.455 18.532 19.000 -0.022 0.000 0.810 249 A HN 0.531 nan 8.150 nan 0.000 0.446 250 R N -0.795 119.693 120.500 -0.021 0.000 2.096 250 R HA -0.073 4.267 4.340 -0.000 0.000 0.235 250 R C 2.179 178.466 176.300 -0.021 0.000 1.127 250 R CA 1.582 57.671 56.100 -0.018 0.000 0.968 250 R CB -0.171 30.119 30.300 -0.015 0.000 0.861 250 R HN 0.473 nan 8.270 nan 0.000 0.440 251 R N -0.233 120.252 120.500 -0.025 0.000 2.276 251 R HA 0.037 4.377 4.340 -0.000 0.000 0.203 251 R C 1.408 177.691 176.300 -0.029 0.000 1.017 251 R CA 0.578 56.661 56.100 -0.028 0.000 1.010 251 R CB 0.242 30.520 30.300 -0.036 0.000 0.900 251 R HN 0.190 nan 8.270 nan 0.000 0.469 252 L N -0.070 121.136 121.223 -0.029 0.000 2.664 252 L HA 0.219 4.559 4.340 -0.000 0.000 0.233 252 L C 0.363 177.217 176.870 -0.026 0.000 1.113 252 L CA -0.214 54.609 54.840 -0.028 0.000 0.896 252 L CB 0.277 42.317 42.059 -0.032 0.000 1.163 252 L HN 0.027 nan 8.230 nan 0.000 0.497 253 L N 0.000 121.208 121.223 -0.025 0.000 2.949 253 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 253 L CA 0.000 54.826 54.840 -0.024 0.000 0.813 253 L CB 0.000 42.046 42.059 -0.021 0.000 0.961 253 L HN 0.000 nan 8.230 nan 0.000 0.502