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 1pj3_1_A DATA FIRST_RESID 21 DATA SEQUENCE IKEKGKPLXL NPRTNKGXAF TLQERQXLGL QGLLPPKIET QDIQALRFHR DATA SEQUENCE NLKKXTSPLE KYIYIXGIQE RNEKLFYRIL QDDIESLXPI VYTPTVGLAC DATA SEQUENCE SQYGHIFRRP KGLFISISDR GHVRSIVDNW PENHVKAVVV TDGERILGLG DATA SEQUENCE DLGVYGXGIP VGKLCLYTAC AGIRPDRCLP VCIDVGTDNI ALLKDPFYXG DATA SEQUENCE LYQKRDRTQQ YDDLIDEFXK AITDRYGRNT LIQFEDFGNH NAFRFLRKYR DATA SEQUENCE EKYCTFNDDI QGTAAVALAG LLAAQKVISK PISEHKILFL GAGEAALGIA DATA SEQUENCE NLIVXSXVEN GLSEQEAQKK IWXFDKYGLL VKGRKAKIDS YQEPFTHSAP DATA SEQUENCE ESIPDTFEDA VNILKPSTII GVAGAGRLFT PDVIRAXASI NERPVIFALS DATA SEQUENCE NPTAQAECTA EEAYTLTEGR CLFASGSPFG PVKLTDGRVF TPGQGNNVYI DATA SEQUENCE FPGVALAVIL CNTRHISDSV FLEAAKALTS QLTDEELAQG RLYPPLANIQ DATA SEQUENCE EVSINIAIKV TEYLYANKXA FRYPEPEDKA KYVKERTWRS EYDSLLPDVY DATA SEQUENCE EWP 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 21 I HA 0.000 nan 4.170 nan 0.000 0.288 21 I C 0.000 176.138 176.117 0.035 0.000 1.063 21 I CA 0.000 61.330 61.300 0.050 0.000 1.566 21 I CB 0.000 38.034 38.000 0.057 0.000 1.214 22 K N 2.161 122.578 120.400 0.029 0.000 2.520 22 K HA 0.395 4.716 4.320 0.002 0.000 0.205 22 K C -0.026 176.579 176.600 0.008 0.000 1.035 22 K CA 0.009 56.306 56.287 0.018 0.000 1.188 22 K CB 0.627 33.138 32.500 0.018 0.000 0.894 22 K HN 0.441 nan 8.250 nan 0.000 0.497 23 E N 2.316 122.521 120.200 0.008 0.000 2.293 23 E HA 0.293 4.644 4.350 0.002 0.000 0.270 23 E C -1.571 175.022 176.600 -0.012 0.000 0.879 23 E CA -0.797 55.601 56.400 -0.003 0.000 0.756 23 E CB 1.434 31.133 29.700 -0.001 0.000 1.208 23 E HN 0.333 nan 8.360 nan 0.000 0.428 24 K N 1.724 122.108 120.400 -0.028 0.000 2.480 24 K HA 0.874 5.195 4.320 0.002 0.000 0.258 24 K C 0.135 176.698 176.600 -0.063 0.000 0.990 24 K CA -0.564 55.693 56.287 -0.050 0.000 0.857 24 K CB 1.633 34.104 32.500 -0.048 0.000 1.384 24 K HN 0.735 nan 8.250 nan 0.000 0.446 25 G N 1.478 110.222 108.800 -0.094 0.000 2.632 25 G HA2 -0.312 3.649 3.960 0.002 0.000 0.224 25 G HA3 -0.312 3.649 3.960 0.002 0.000 0.224 25 G C 0.355 175.197 174.900 -0.096 0.000 1.341 25 G CA 0.386 45.429 45.100 -0.094 0.000 0.880 25 G HN 0.804 nan 8.290 nan 0.000 0.566 26 K N 0.951 121.307 120.400 -0.074 0.000 2.127 26 K HA -0.072 4.249 4.320 0.002 0.000 0.208 26 K C 0.150 176.727 176.600 -0.038 0.000 1.047 26 K CA 2.817 59.070 56.287 -0.057 0.000 0.927 26 K CB -1.241 31.235 32.500 -0.041 0.000 0.716 26 K HN 0.325 nan 8.250 nan 0.000 0.450 27 P HA -0.140 nan 4.420 nan 0.000 0.218 27 P C 0.103 177.402 177.300 -0.002 0.000 1.146 27 P CA 0.905 63.993 63.100 -0.019 0.000 0.813 27 P CB 0.049 31.735 31.700 -0.022 0.000 0.778 31 N N 3.258 121.964 118.700 0.012 0.000 2.408 31 N HA 0.198 4.939 4.740 0.002 0.000 0.257 31 N C -1.792 173.729 175.510 0.019 0.000 1.064 31 N CA -1.577 51.472 53.050 -0.001 0.000 0.952 31 N CB 1.882 40.368 38.487 -0.000 0.000 1.093 31 N HN -0.020 nan 8.380 nan 0.000 0.490 32 P HA -0.103 nan 4.420 nan 0.000 0.222 32 P C 1.039 178.365 177.300 0.044 0.000 1.147 32 P CA 0.717 63.820 63.100 0.005 0.000 0.790 32 P CB 0.593 32.266 31.700 -0.045 0.000 0.780 33 R N 0.708 121.232 120.500 0.041 0.000 2.115 33 R HA -0.065 4.276 4.340 0.002 0.000 0.230 33 R C 2.183 178.554 176.300 0.118 0.000 1.111 33 R CA 2.298 58.445 56.100 0.078 0.000 0.976 33 R CB -1.190 29.134 30.300 0.040 0.000 0.870 33 R HN 0.289 nan 8.270 nan 0.000 0.445 34 T N -3.434 111.181 114.554 0.103 0.000 2.990 34 T HA 0.136 4.487 4.350 0.002 0.000 0.249 34 T C 0.593 175.364 174.700 0.118 0.000 1.039 34 T CA -0.307 61.870 62.100 0.129 0.000 1.036 34 T CB -0.283 68.672 68.868 0.146 0.000 0.994 34 T HN 0.024 nan 8.240 nan 0.000 0.489 35 N N 2.074 120.841 118.700 0.111 0.000 2.411 35 N HA 0.086 4.827 4.740 0.002 0.000 0.265 35 N C 0.457 175.839 175.510 -0.213 0.000 1.266 35 N CA 0.303 53.397 53.050 0.073 0.000 0.889 35 N CB 0.623 39.168 38.487 0.096 0.000 1.069 35 N HN 0.364 nan 8.380 nan 0.000 0.476 36 K N 2.173 122.087 120.400 -0.809 0.000 2.374 36 K HA 0.240 4.561 4.320 0.002 0.000 0.202 36 K C 0.781 177.036 176.600 -0.574 0.000 1.040 36 K CA 0.108 55.786 56.287 -1.014 0.000 1.085 36 K CB 0.278 31.665 32.500 -1.854 0.000 0.873 36 K HN 0.790 nan 8.250 nan 0.000 0.539 40 F N 3.162 122.995 119.950 -0.195 0.000 2.578 40 F HA 0.309 4.836 4.527 0.002 0.000 0.381 40 F C 1.776 177.521 175.800 -0.093 0.000 1.069 40 F CA 1.348 59.256 58.000 -0.154 0.000 1.231 40 F CB 0.857 39.791 39.000 -0.110 0.000 1.086 40 F HN 0.306 nan 8.300 nan 0.000 0.564 41 T N 1.772 116.397 114.554 0.117 0.000 2.802 41 T HA 0.043 4.394 4.350 0.002 0.000 0.305 41 T C 1.046 175.782 174.700 0.059 0.000 1.053 41 T CA -0.883 61.255 62.100 0.064 0.000 1.058 41 T CB 0.879 69.772 68.868 0.043 0.000 0.988 41 T HN 0.579 nan 8.240 nan 0.000 0.539 42 L N 0.600 121.843 121.223 0.032 0.000 2.017 42 L HA -0.041 4.300 4.340 0.002 0.000 0.208 42 L C 2.881 179.754 176.870 0.005 0.000 1.073 42 L CA 1.901 56.750 54.840 0.015 0.000 0.745 42 L CB -1.225 40.840 42.059 0.010 0.000 0.894 42 L HN 0.938 nan 8.230 nan 0.000 0.432 43 Q N -0.666 119.140 119.800 0.010 0.000 2.084 43 Q HA -0.240 4.101 4.340 0.002 0.000 0.202 43 Q C 2.073 178.073 176.000 -0.000 0.000 0.978 43 Q CA 2.079 57.884 55.803 0.004 0.000 0.844 43 Q CB -0.043 28.702 28.738 0.011 0.000 0.898 43 Q HN 0.675 nan 8.270 nan 0.000 0.426 44 E N -0.197 120.014 120.200 0.018 0.000 2.072 44 E HA -0.185 4.166 4.350 0.002 0.000 0.191 44 E C 2.109 178.673 176.600 -0.061 0.000 0.985 44 E CA 0.865 57.274 56.400 0.015 0.000 0.801 44 E CB -0.002 29.761 29.700 0.106 0.000 0.750 44 E HN 0.292 nan 8.360 nan 0.000 0.452 45 R N 0.982 121.441 120.500 -0.068 0.000 2.081 45 R HA -0.073 4.268 4.340 0.002 0.000 0.235 45 R C 1.327 177.565 176.300 -0.103 0.000 1.131 45 R CA 0.849 56.869 56.100 -0.134 0.000 0.960 45 R CB -0.198 30.050 30.300 -0.086 0.000 0.856 45 R HN 0.245 nan 8.270 nan 0.000 0.436 49 G N 1.343 110.077 108.800 -0.110 0.000 2.246 49 G HA2 -0.271 3.690 3.960 0.002 0.000 0.273 49 G HA3 -0.271 3.690 3.960 0.002 0.000 0.273 49 G C 0.402 175.223 174.900 -0.131 0.000 1.055 49 G CA 0.721 45.760 45.100 -0.102 0.000 0.851 49 G HN 0.355 nan 8.290 nan 0.000 0.500 50 L N -1.046 120.075 121.223 -0.170 0.000 2.638 50 L HA 0.237 4.578 4.340 0.002 0.000 0.232 50 L C 1.327 178.117 176.870 -0.134 0.000 1.099 50 L CA -0.370 54.349 54.840 -0.203 0.000 0.883 50 L CB 0.019 41.851 42.059 -0.379 0.000 1.136 50 L HN 0.172 nan 8.230 nan 0.000 0.492 51 Q N 1.317 121.057 119.800 -0.101 0.000 2.262 51 Q HA 0.066 4.407 4.340 0.002 0.000 0.298 51 Q C 1.221 177.189 176.000 -0.052 0.000 1.083 51 Q CA 1.406 57.170 55.803 -0.065 0.000 0.962 51 Q CB 0.645 29.352 28.738 -0.052 0.000 1.104 51 Q HN 0.486 nan 8.270 nan 0.000 0.376 52 G N 2.606 111.383 108.800 -0.039 0.000 2.258 52 G HA2 -0.280 3.681 3.960 0.002 0.000 0.233 52 G HA3 -0.280 3.681 3.960 0.002 0.000 0.233 52 G C 0.703 175.585 174.900 -0.030 0.000 1.006 52 G CA 0.274 45.356 45.100 -0.030 0.000 0.620 52 G HN 0.549 nan 8.290 nan 0.000 0.511 53 L N 0.223 121.420 121.223 -0.043 0.000 2.492 53 L HA 0.447 4.788 4.340 0.002 0.000 0.223 53 L C 1.021 177.879 176.870 -0.021 0.000 1.132 53 L CA 0.439 55.256 54.840 -0.038 0.000 0.850 53 L CB -0.039 41.983 42.059 -0.061 0.000 0.966 53 L HN 0.202 nan 8.230 nan 0.000 0.454 54 L N -0.982 120.231 121.223 -0.015 0.000 2.341 54 L HA 0.489 4.830 4.340 0.002 0.000 0.267 54 L C -2.221 174.656 176.870 0.013 0.000 1.009 54 L CA -1.962 52.886 54.840 0.013 0.000 0.819 54 L CB 1.546 43.627 42.059 0.036 0.000 1.323 54 L HN -0.254 nan 8.230 nan 0.000 0.425 55 P HA 0.114 nan 4.420 nan 0.000 0.270 55 P C -2.105 175.205 177.300 0.017 0.000 1.223 55 P CA -0.848 62.263 63.100 0.017 0.000 0.785 55 P CB 0.075 31.788 31.700 0.022 0.000 0.923 56 P HA -0.151 nan 4.420 nan 0.000 0.218 56 P C 0.117 177.427 177.300 0.016 0.000 1.146 56 P CA 1.289 64.396 63.100 0.011 0.000 0.813 56 P CB 0.037 31.741 31.700 0.007 0.000 0.778 57 K N 0.934 121.346 120.400 0.020 0.000 2.451 57 K HA 0.107 4.428 4.320 0.002 0.000 0.280 57 K C -0.435 176.182 176.600 0.029 0.000 1.020 57 K CA 0.423 56.724 56.287 0.023 0.000 1.008 57 K CB -0.431 32.084 32.500 0.025 0.000 0.917 57 K HN -0.021 nan 8.250 nan 0.000 0.478 58 I N 4.811 125.397 120.570 0.027 0.000 2.330 58 I HA 0.201 4.372 4.170 0.002 0.000 0.289 58 I C 0.133 176.268 176.117 0.029 0.000 1.001 58 I CA -0.530 60.788 61.300 0.029 0.000 1.193 58 I CB 1.376 39.392 38.000 0.027 0.000 1.345 58 I HN 0.691 nan 8.210 nan 0.000 0.461 59 E N 3.902 124.120 120.200 0.029 0.000 2.243 59 E HA 0.509 4.860 4.350 0.002 0.000 0.260 59 E C -0.432 176.195 176.600 0.046 0.000 0.985 59 E CA -0.792 55.631 56.400 0.038 0.000 0.858 59 E CB 1.986 31.713 29.700 0.045 0.000 1.210 59 E HN 0.583 nan 8.360 nan 0.000 0.411 60 T N -2.397 112.196 114.554 0.064 0.000 2.948 60 T HA 0.123 4.474 4.350 0.002 0.000 0.285 60 T C 0.906 175.682 174.700 0.127 0.000 1.019 60 T CA -0.725 61.429 62.100 0.090 0.000 1.013 60 T CB 1.695 70.600 68.868 0.062 0.000 1.117 60 T HN 0.500 nan 8.240 nan 0.000 0.533 61 Q N -0.194 119.700 119.800 0.158 0.000 2.170 61 Q HA -0.165 4.176 4.340 0.002 0.000 0.203 61 Q C 1.209 177.234 176.000 0.041 0.000 0.976 61 Q CA 1.653 57.515 55.803 0.099 0.000 0.858 61 Q CB -0.169 28.499 28.738 -0.117 0.000 0.907 61 Q HN 0.697 nan 8.270 nan 0.000 0.433 62 D N 0.413 120.836 120.400 0.038 0.000 2.123 62 D HA -0.179 4.462 4.640 0.002 0.000 0.196 62 D C 1.769 178.110 176.300 0.068 0.000 0.992 62 D CA 0.895 54.921 54.000 0.043 0.000 0.833 62 D CB -0.081 40.739 40.800 0.033 0.000 0.954 62 D HN 0.280 nan 8.370 nan 0.000 0.455 63 I N 0.889 121.500 120.570 0.068 0.000 2.252 63 I HA -0.198 3.973 4.170 0.002 0.000 0.245 63 I C 2.321 178.492 176.117 0.089 0.000 1.102 63 I CA 1.099 62.443 61.300 0.074 0.000 1.385 63 I CB -0.989 37.048 38.000 0.063 0.000 1.064 63 I HN 0.095 nan 8.210 nan 0.000 0.414 64 Q N 0.361 120.214 119.800 0.089 0.000 2.124 64 Q HA -0.152 4.189 4.340 0.002 0.000 0.202 64 Q C 2.394 178.454 176.000 0.100 0.000 0.977 64 Q CA 1.928 57.787 55.803 0.093 0.000 0.850 64 Q CB -0.203 28.591 28.738 0.093 0.000 0.901 64 Q HN 0.546 nan 8.270 nan 0.000 0.429 65 A N 0.719 123.591 122.820 0.088 0.000 1.930 65 A HA -0.155 4.166 4.320 0.002 0.000 0.217 65 A C 1.993 179.728 177.584 0.252 0.000 1.175 65 A CA 0.874 52.977 52.037 0.109 0.000 0.627 65 A CB -0.636 18.440 19.000 0.126 0.000 0.815 65 A HN 0.390 nan 8.150 nan 0.000 0.443 66 L N -0.770 120.590 121.223 0.227 0.000 2.046 66 L HA -0.188 4.153 4.340 0.002 0.000 0.208 66 L C 2.804 179.785 176.870 0.185 0.000 1.077 66 L CA 1.875 56.852 54.840 0.228 0.000 0.747 66 L CB -0.367 41.773 42.059 0.135 0.000 0.896 66 L HN 0.556 nan 8.230 nan 0.000 0.432 67 R N -0.524 120.066 120.500 0.150 0.000 2.096 67 R HA -0.289 4.052 4.340 0.002 0.000 0.240 67 R C 2.360 178.755 176.300 0.158 0.000 1.139 67 R CA 2.320 58.499 56.100 0.132 0.000 0.952 67 R CB -0.670 29.706 30.300 0.127 0.000 0.854 67 R HN 0.323 nan 8.270 nan 0.000 0.436 68 F N 1.076 121.045 119.950 0.032 0.000 2.026 68 F HA -0.241 4.287 4.527 0.002 0.000 0.296 68 F C 1.999 177.815 175.800 0.027 0.000 1.133 68 F CA 2.390 60.396 58.000 0.010 0.000 1.188 68 F CB -0.704 38.159 39.000 -0.229 0.000 0.968 68 F HN 0.174 nan 8.300 nan 0.000 0.476 69 H N -0.671 118.430 119.070 0.051 0.000 2.353 69 H HA -0.188 4.369 4.556 0.002 0.000 0.298 69 H C 2.374 177.628 175.328 -0.123 0.000 1.103 69 H CA 1.993 57.990 56.048 -0.084 0.000 1.293 69 H CB -0.320 29.498 29.762 0.092 0.000 1.372 69 H HN 0.219 nan 8.280 nan 0.000 0.501 70 R N 0.572 121.109 120.500 0.062 0.000 2.083 70 R HA -0.144 4.197 4.340 0.002 0.000 0.237 70 R C 1.798 178.063 176.300 -0.058 0.000 1.137 70 R CA 1.734 57.842 56.100 0.014 0.000 0.951 70 R CB 0.054 30.373 30.300 0.033 0.000 0.851 70 R HN 0.323 nan 8.270 nan 0.000 0.434 71 N N 0.401 119.040 118.700 -0.102 0.000 2.188 71 N HA -0.155 4.586 4.740 0.002 0.000 0.184 71 N C 1.628 176.992 175.510 -0.243 0.000 1.018 71 N CA 0.827 53.770 53.050 -0.180 0.000 0.858 71 N CB -0.239 38.115 38.487 -0.222 0.000 0.989 71 N HN 0.167 nan 8.380 nan 0.000 0.426 72 L N 1.767 122.812 121.223 -0.297 0.000 2.083 72 L HA -0.113 4.228 4.340 0.002 0.000 0.209 72 L C 2.116 178.912 176.870 -0.123 0.000 1.083 72 L CA 1.658 56.342 54.840 -0.260 0.000 0.752 72 L CB -0.461 41.310 42.059 -0.480 0.000 0.899 72 L HN -0.076 nan 8.230 nan 0.000 0.433 73 K N 0.157 120.505 120.400 -0.088 0.000 2.152 73 K HA -0.135 4.186 4.320 0.002 0.000 0.206 73 K C 0.744 177.319 176.600 -0.042 0.000 1.048 73 K CA 1.291 57.556 56.287 -0.037 0.000 0.933 73 K CB -0.068 32.422 32.500 -0.017 0.000 0.721 73 K HN 0.321 nan 8.250 nan 0.000 0.447 77 S N 2.780 118.494 115.700 0.024 0.000 2.632 77 S HA 0.602 5.073 4.470 0.002 0.000 0.271 77 S C -1.990 172.644 174.600 0.057 0.000 1.260 77 S CA -0.910 57.311 58.200 0.036 0.000 1.010 77 S CB 1.277 64.496 63.200 0.032 0.000 0.965 77 S HN 0.200 nan 8.310 nan 0.000 0.534 78 P HA -0.012 nan 4.420 nan 0.000 0.217 78 P C 1.555 178.928 177.300 0.122 0.000 1.151 78 P CA 0.257 63.410 63.100 0.089 0.000 0.828 78 P CB 0.008 31.746 31.700 0.065 0.000 0.788 79 L N 0.392 121.666 121.223 0.086 0.000 2.093 79 L HA -0.131 4.210 4.340 0.002 0.000 0.208 79 L C 2.210 179.176 176.870 0.159 0.000 1.085 79 L CA 1.887 56.786 54.840 0.099 0.000 0.755 79 L CB -1.303 40.778 42.059 0.037 0.000 0.904 79 L HN -0.036 nan 8.230 nan 0.000 0.435 80 E N -0.520 119.748 120.200 0.113 0.000 2.077 80 E HA -0.258 4.093 4.350 0.002 0.000 0.193 80 E C 2.056 178.751 176.600 0.159 0.000 0.989 80 E CA 1.277 57.739 56.400 0.103 0.000 0.800 80 E CB 0.008 29.736 29.700 0.046 0.000 0.746 80 E HN 0.528 nan 8.360 nan 0.000 0.452 81 K N -0.390 120.115 120.400 0.175 0.000 2.097 81 K HA -0.181 4.140 4.320 0.002 0.000 0.205 81 K C 2.135 178.901 176.600 0.276 0.000 1.050 81 K CA 1.370 57.797 56.287 0.235 0.000 0.938 81 K CB -0.352 32.263 32.500 0.190 0.000 0.718 81 K HN 0.247 nan 8.250 nan 0.000 0.442 82 Y N 1.818 122.200 120.300 0.136 0.000 2.145 82 Y HA -0.209 4.342 4.550 0.001 0.000 0.286 82 Y C 1.878 177.846 175.900 0.114 0.000 1.145 82 Y CA 1.424 59.597 58.100 0.123 0.000 1.148 82 Y CB -0.155 38.362 38.460 0.095 0.000 0.981 82 Y HN -0.083 nan 8.280 nan 0.000 0.507 83 I N -0.694 120.041 120.570 0.274 0.000 2.264 83 I HA -0.331 3.840 4.170 0.002 0.000 0.248 83 I C 2.165 178.337 176.117 0.092 0.000 1.111 83 I CA 1.604 62.988 61.300 0.140 0.000 1.382 83 I CB -0.598 37.494 38.000 0.154 0.000 1.060 83 I HN 0.340 nan 8.210 nan 0.000 0.418 84 Y N 2.037 122.347 120.300 0.017 0.000 2.109 84 Y HA -0.047 4.504 4.550 0.002 0.000 0.285 84 Y C 1.585 177.522 175.900 0.061 0.000 1.131 84 Y CA 0.438 58.562 58.100 0.039 0.000 1.121 84 Y CB -0.549 37.952 38.460 0.068 0.000 0.987 84 Y HN -0.117 nan 8.280 nan 0.000 0.495 88 I N 1.402 121.814 120.570 -0.264 0.000 2.394 88 I HA -0.145 4.026 4.170 0.002 0.000 0.251 88 I C 2.629 178.542 176.117 -0.341 0.000 1.136 88 I CA 1.648 62.811 61.300 -0.229 0.000 1.425 88 I CB -0.057 37.829 38.000 -0.191 0.000 1.079 88 I HN 0.282 nan 8.210 nan 0.000 0.425 89 Q N 1.133 120.476 119.800 -0.762 0.000 2.234 89 Q HA -0.210 4.131 4.340 0.002 0.000 0.206 89 Q C 1.403 177.129 176.000 -0.458 0.000 0.980 89 Q CA 1.288 56.486 55.803 -1.008 0.000 0.869 89 Q CB 0.193 27.917 28.738 -1.691 0.000 0.912 89 Q HN 0.429 nan 8.270 nan 0.000 0.436 90 E N -0.356 119.634 120.200 -0.349 0.000 2.479 90 E HA 0.038 4.389 4.350 0.002 0.000 0.193 90 E C 1.026 177.543 176.600 -0.138 0.000 1.049 90 E CA 0.183 56.456 56.400 -0.211 0.000 0.870 90 E CB 0.426 30.006 29.700 -0.199 0.000 0.944 90 E HN 0.381 nan 8.360 nan 0.000 0.492 91 R N -0.217 120.207 120.500 -0.127 0.000 2.306 91 R HA 0.155 4.496 4.340 0.002 0.000 0.183 91 R C 0.550 176.836 176.300 -0.024 0.000 0.937 91 R CA 0.020 56.084 56.100 -0.061 0.000 1.118 91 R CB 0.468 30.740 30.300 -0.047 0.000 1.224 91 R HN -0.123 nan 8.270 nan 0.000 0.597 92 N N 1.342 120.028 118.700 -0.022 0.000 2.640 92 N HA 0.007 4.748 4.740 0.002 0.000 0.262 92 N C -0.133 175.421 175.510 0.073 0.000 1.174 92 N CA 0.067 53.142 53.050 0.042 0.000 0.791 92 N CB 1.581 40.102 38.487 0.058 0.000 1.279 92 N HN 0.140 nan 8.380 nan 0.000 0.535 93 E N 2.369 122.632 120.200 0.105 0.000 2.085 93 E HA -0.184 4.167 4.350 0.002 0.000 0.194 93 E C 0.882 177.705 176.600 0.371 0.000 0.994 93 E CA 1.175 57.695 56.400 0.200 0.000 0.801 93 E CB 0.340 30.167 29.700 0.212 0.000 0.743 93 E HN 0.349 nan 8.360 nan 0.000 0.453 94 K N 0.436 121.042 120.400 0.344 0.000 2.032 94 K HA -0.176 4.145 4.320 0.002 0.000 0.209 94 K C 2.271 178.912 176.600 0.068 0.000 1.048 94 K CA 0.859 57.313 56.287 0.278 0.000 0.927 94 K CB -0.579 31.995 32.500 0.123 0.000 0.712 94 K HN 0.229 nan 8.250 nan 0.000 0.441 95 L N 0.765 122.003 121.223 0.024 0.000 2.141 95 L HA -0.108 4.233 4.340 0.002 0.000 0.209 95 L C 2.166 178.958 176.870 -0.131 0.000 1.094 95 L CA 1.293 56.084 54.840 -0.081 0.000 0.763 95 L CB -0.625 41.421 42.059 -0.021 0.000 0.908 95 L HN 0.054 nan 8.230 nan 0.000 0.437 96 F N -0.414 119.390 119.950 -0.245 0.000 2.095 96 F HA -0.281 4.247 4.527 0.001 0.000 0.298 96 F C 2.025 177.555 175.800 -0.450 0.000 1.104 96 F CA 1.882 59.624 58.000 -0.429 0.000 1.232 96 F CB -0.753 37.950 39.000 -0.495 0.000 0.987 96 F HN 0.161 nan 8.300 nan 0.000 0.475 97 Y N -0.388 119.788 120.300 -0.207 0.000 2.373 97 Y HA -0.106 4.445 4.550 0.002 0.000 0.293 97 Y C 2.541 178.301 175.900 -0.233 0.000 1.129 97 Y CA 1.043 58.985 58.100 -0.263 0.000 1.226 97 Y CB -0.442 38.094 38.460 0.128 0.000 1.000 97 Y HN -0.004 nan 8.280 nan 0.000 0.549 98 R N 0.918 121.359 120.500 -0.098 0.000 2.081 98 R HA -0.151 4.190 4.340 0.002 0.000 0.235 98 R C 1.757 177.941 176.300 -0.193 0.000 1.131 98 R CA 1.607 57.619 56.100 -0.145 0.000 0.960 98 R CB -1.023 29.163 30.300 -0.191 0.000 0.856 98 R HN 0.241 nan 8.270 nan 0.000 0.436 99 I N 0.293 120.650 120.570 -0.354 0.000 2.163 99 I HA -0.208 3.963 4.170 0.002 0.000 0.243 99 I C 1.802 177.722 176.117 -0.328 0.000 1.085 99 I CA 1.127 62.131 61.300 -0.492 0.000 1.347 99 I CB -0.500 36.873 38.000 -1.046 0.000 1.044 99 I HN 0.149 nan 8.210 nan 0.000 0.408 100 L N -0.337 120.644 121.223 -0.403 0.000 2.046 100 L HA -0.217 4.124 4.340 0.002 0.000 0.208 100 L C 2.502 179.299 176.870 -0.121 0.000 1.077 100 L CA 1.689 56.362 54.840 -0.278 0.000 0.747 100 L CB -1.183 40.652 42.059 -0.373 0.000 0.896 100 L HN 0.382 nan 8.230 nan 0.000 0.432 101 Q N -0.588 119.155 119.800 -0.096 0.000 2.226 101 Q HA -0.218 4.123 4.340 0.002 0.000 0.204 101 Q C 1.478 177.464 176.000 -0.023 0.000 0.975 101 Q CA 1.451 57.226 55.803 -0.047 0.000 0.866 101 Q CB 0.053 28.766 28.738 -0.041 0.000 0.915 101 Q HN 0.450 nan 8.270 nan 0.000 0.440 102 D N 0.511 120.913 120.400 0.003 0.000 2.178 102 D HA -0.091 4.550 4.640 0.002 0.000 0.201 102 D C 0.026 176.349 176.300 0.038 0.000 0.980 102 D CA 1.175 55.203 54.000 0.048 0.000 0.842 102 D CB 0.142 41.052 40.800 0.183 0.000 0.948 102 D HN 0.197 nan 8.370 nan 0.000 0.472 103 D N -0.885 119.548 120.400 0.055 0.000 2.826 103 D HA 0.017 4.658 4.640 0.002 0.000 0.239 103 D C 0.632 176.952 176.300 0.033 0.000 1.329 103 D CA -0.372 53.655 54.000 0.046 0.000 0.854 103 D CB -0.118 40.727 40.800 0.076 0.000 1.494 103 D HN -0.164 nan 8.370 nan 0.000 0.540 104 I N 1.707 122.277 120.570 0.000 0.000 2.361 104 I HA -0.089 4.082 4.170 0.002 0.000 0.251 104 I C 1.909 178.026 176.117 -0.001 0.000 1.133 104 I CA 1.621 62.911 61.300 -0.018 0.000 1.413 104 I CB 0.085 38.058 38.000 -0.046 0.000 1.073 104 I HN 0.431 nan 8.210 nan 0.000 0.424 105 E N -0.302 119.904 120.200 0.010 0.000 2.106 105 E HA -0.197 4.154 4.350 0.002 0.000 0.192 105 E C 2.220 178.848 176.600 0.046 0.000 0.984 105 E CA 1.326 57.741 56.400 0.025 0.000 0.806 105 E CB -0.109 29.609 29.700 0.031 0.000 0.750 105 E HN 0.646 nan 8.360 nan 0.000 0.458 106 S N -0.214 115.519 115.700 0.056 0.000 2.436 106 S HA 0.042 4.513 4.470 0.002 0.000 0.228 106 S C 1.133 175.786 174.600 0.088 0.000 1.014 106 S CA -0.038 58.206 58.200 0.073 0.000 0.950 106 S CB -0.163 63.086 63.200 0.082 0.000 0.784 106 S HN 0.109 nan 8.310 nan 0.000 0.504 110 I N 0.510 121.169 120.570 0.149 0.000 2.429 110 I HA -0.036 4.135 4.170 0.002 0.000 0.247 110 I C 2.135 178.438 176.117 0.311 0.000 1.099 110 I CA 1.480 62.902 61.300 0.203 0.000 1.422 110 I CB -0.926 37.193 38.000 0.199 0.000 1.112 110 I HN -0.073 nan 8.210 nan 0.000 0.430 111 V N -2.789 117.292 119.914 0.279 0.000 3.235 111 V HA 0.008 4.129 4.120 0.002 0.000 0.259 111 V C 1.250 177.577 176.094 0.387 0.000 1.133 111 V CA 0.596 63.099 62.300 0.337 0.000 1.128 111 V CB -0.725 31.218 31.823 0.199 0.000 0.757 111 V HN 0.270 nan 8.190 nan 0.000 0.469 112 Y N 0.690 121.075 120.300 0.142 0.000 3.175 112 Y HA 0.616 5.167 4.550 0.002 0.000 0.313 112 Y C 0.891 176.828 175.900 0.062 0.000 1.525 112 Y CA -0.848 57.314 58.100 0.104 0.000 0.992 112 Y CB 0.993 39.504 38.460 0.084 0.000 1.347 112 Y HN -0.018 nan 8.280 nan 0.000 0.691 113 T N 3.935 118.209 114.554 -0.466 0.000 2.919 113 T HA 0.213 4.564 4.350 0.002 0.000 0.302 113 T C -1.897 172.710 174.700 -0.155 0.000 1.031 113 T CA -1.351 60.534 62.100 -0.360 0.000 1.127 113 T CB 0.669 69.226 68.868 -0.519 0.000 0.952 113 T HN 0.484 nan 8.240 nan 0.000 0.540 114 P HA 0.116 nan 4.420 nan 0.000 0.245 114 P C 1.308 178.554 177.300 -0.090 0.000 1.199 114 P CA 0.329 63.353 63.100 -0.126 0.000 0.807 114 P CB 0.134 31.765 31.700 -0.115 0.000 1.002 115 T N 0.477 115.003 114.554 -0.046 0.000 2.803 115 T HA -0.110 4.241 4.350 0.002 0.000 0.269 115 T C 1.829 176.451 174.700 -0.129 0.000 1.052 115 T CA 1.081 63.151 62.100 -0.050 0.000 1.136 115 T CB -0.985 67.903 68.868 0.032 0.000 0.864 115 T HN -0.088 nan 8.240 nan 0.000 0.467 116 V N 1.370 121.243 119.914 -0.067 0.000 2.594 116 V HA -0.061 4.060 4.120 0.002 0.000 0.253 116 V C 2.470 178.480 176.094 -0.140 0.000 1.069 116 V CA 2.065 64.314 62.300 -0.086 0.000 1.082 116 V CB -0.952 30.919 31.823 0.080 0.000 0.680 116 V HN 0.586 nan 8.190 nan 0.000 0.469 117 G N -0.436 108.289 108.800 -0.125 0.000 2.402 117 G HA2 -0.230 3.731 3.960 0.002 0.000 0.216 117 G HA3 -0.230 3.731 3.960 0.002 0.000 0.216 117 G C 1.481 176.316 174.900 -0.108 0.000 1.162 117 G CA 0.989 46.023 45.100 -0.109 0.000 0.777 117 G HN 0.486 nan 8.290 nan 0.000 0.539 118 L N 1.410 122.561 121.223 -0.120 0.000 2.046 118 L HA 0.136 4.477 4.340 0.002 0.000 0.208 118 L C 3.052 179.830 176.870 -0.153 0.000 1.077 118 L CA 2.054 56.828 54.840 -0.110 0.000 0.747 118 L CB -0.639 41.363 42.059 -0.096 0.000 0.896 118 L HN 0.237 nan 8.230 nan 0.000 0.432 119 A N -1.497 121.157 122.820 -0.277 0.000 1.902 119 A HA -0.237 4.084 4.320 0.002 0.000 0.217 119 A C 2.392 179.926 177.584 -0.083 0.000 1.181 119 A CA 1.818 53.653 52.037 -0.337 0.000 0.623 119 A CB -1.451 16.990 19.000 -0.931 0.000 0.818 119 A HN 0.610 nan 8.150 nan 0.000 0.443 120 C N -0.750 118.488 119.300 -0.103 0.000 2.429 120 C HA -0.053 4.408 4.460 0.002 0.000 0.277 120 C C 3.209 178.197 174.990 -0.003 0.000 1.262 120 C CA 1.281 60.245 59.018 -0.091 0.000 1.733 120 C CB -1.252 26.413 27.740 -0.124 0.000 2.010 120 C HN 0.609 nan 8.230 nan 0.000 0.483 121 S N 0.106 115.801 115.700 -0.009 0.000 2.419 121 S HA -0.170 4.301 4.470 0.002 0.000 0.235 121 S C 1.407 175.997 174.600 -0.016 0.000 1.019 121 S CA 1.303 59.531 58.200 0.047 0.000 0.982 121 S CB -0.289 62.913 63.200 0.004 0.000 0.789 121 S HN 0.755 nan 8.310 nan 0.000 0.490 122 Q N -1.303 118.403 119.800 -0.157 0.000 2.135 122 Q HA 0.246 4.587 4.340 0.002 0.000 0.231 122 Q C 0.292 176.052 176.000 -0.400 0.000 0.817 122 Q CA -0.287 55.331 55.803 -0.309 0.000 1.073 122 Q CB 0.136 28.789 28.738 -0.143 0.000 1.176 122 Q HN 0.391 nan 8.270 nan 0.000 0.478 123 Y N 1.592 121.454 120.300 -0.731 0.000 2.102 123 Y HA -0.255 4.296 4.550 0.002 0.000 0.280 123 Y C 2.254 177.850 175.900 -0.507 0.000 1.178 123 Y CA 2.297 60.053 58.100 -0.575 0.000 1.146 123 Y CB -0.346 37.809 38.460 -0.508 0.000 0.968 123 Y HN 0.298 nan 8.280 nan 0.000 0.504 124 G N -2.551 105.728 108.800 -0.869 0.000 2.471 124 G HA2 -0.194 3.767 3.960 0.002 0.000 0.219 124 G HA3 -0.194 3.767 3.960 0.002 0.000 0.219 124 G C 1.316 176.235 174.900 0.031 0.000 1.125 124 G CA 0.834 45.843 45.100 -0.152 0.000 0.775 124 G HN 0.588 nan 8.290 nan 0.000 0.548 125 H N -0.237 118.718 119.070 -0.191 0.000 2.497 125 H HA 0.131 4.688 4.556 0.002 0.000 0.282 125 H C 2.301 177.499 175.328 -0.217 0.000 1.003 125 H CA 0.797 56.691 56.048 -0.258 0.000 1.307 125 H CB 0.297 29.979 29.762 -0.133 0.000 1.437 125 H HN 0.521 nan 8.280 nan 0.000 0.544 126 I N -2.235 118.311 120.570 -0.040 0.000 3.956 126 I HA 0.128 4.299 4.170 0.002 0.000 0.333 126 I C 0.151 176.209 176.117 -0.098 0.000 1.302 126 I CA -0.452 60.813 61.300 -0.059 0.000 1.122 126 I CB -0.152 37.832 38.000 -0.027 0.000 1.013 126 I HN -0.125 nan 8.210 nan 0.000 0.405 127 F N 3.353 123.147 119.950 -0.259 0.000 2.629 127 F HA 0.073 4.601 4.527 0.001 0.000 0.377 127 F C 1.133 176.830 175.800 -0.172 0.000 1.101 127 F CA 0.786 58.626 58.000 -0.267 0.000 1.301 127 F CB 0.472 39.335 39.000 -0.229 0.000 1.062 127 F HN 0.060 nan 8.300 nan 0.000 0.583 128 R N 3.276 123.127 120.500 -1.082 0.000 2.840 128 R HA 0.307 4.648 4.340 0.002 0.000 0.173 128 R C -0.273 175.402 176.300 -1.042 0.000 0.791 128 R CA -0.501 55.130 56.100 -0.782 0.000 1.069 128 R CB 0.610 30.670 30.300 -0.400 0.000 1.537 128 R HN 0.491 nan 8.270 nan 0.000 0.609 129 R N 1.351 121.243 120.500 -1.013 0.000 2.698 129 R HA 0.394 4.735 4.340 0.002 0.000 0.275 129 R C -2.712 173.367 176.300 -0.368 0.000 1.001 129 R CA -1.736 54.004 56.100 -0.601 0.000 0.896 129 R CB 2.550 32.680 30.300 -0.284 0.000 1.218 129 R HN -0.001 nan 8.270 nan 0.000 0.462 130 P HA 0.275 nan 4.420 nan 0.000 0.279 130 P C -1.363 176.100 177.300 0.271 0.000 1.252 130 P CA -0.487 62.833 63.100 0.367 0.000 0.811 130 P CB 1.200 33.169 31.700 0.448 0.000 1.035 131 K N 0.423 121.037 120.400 0.357 0.000 2.468 131 K HA 0.629 4.950 4.320 0.002 0.000 0.252 131 K C -0.153 176.541 176.600 0.157 0.000 0.932 131 K CA -0.587 55.836 56.287 0.227 0.000 0.794 131 K CB 2.089 34.673 32.500 0.140 0.000 1.241 131 K HN 0.916 nan 8.250 nan 0.000 0.428 132 G N 1.352 110.249 108.800 0.160 0.000 2.760 132 G HA2 -0.211 3.750 3.960 0.002 0.000 0.246 132 G HA3 -0.211 3.750 3.960 0.002 0.000 0.246 132 G C -1.230 173.538 174.900 -0.219 0.000 1.359 132 G CA -0.997 43.980 45.100 -0.205 0.000 0.861 132 G HN 0.422 nan 8.290 nan 0.000 0.541 133 L N -0.257 120.658 121.223 -0.514 0.000 2.295 133 L HA 0.688 5.029 4.340 0.002 0.000 0.285 133 L C -0.479 176.121 176.870 -0.450 0.000 1.035 133 L CA -0.665 53.995 54.840 -0.299 0.000 0.806 133 L CB 1.160 43.022 42.059 -0.328 0.000 1.214 133 L HN 0.436 nan 8.230 nan 0.000 0.426 134 F N 4.575 124.490 119.950 -0.059 0.000 2.426 134 F HA 0.482 5.010 4.527 0.002 0.000 0.348 134 F C 0.164 175.910 175.800 -0.091 0.000 1.124 134 F CA -0.403 57.544 58.000 -0.089 0.000 1.008 134 F CB 1.283 40.250 39.000 -0.055 0.000 1.139 134 F HN 0.167 nan 8.300 nan 0.000 0.452 135 I N 3.246 123.807 120.570 -0.014 0.000 2.382 135 I HA 0.340 4.511 4.170 0.002 0.000 0.286 135 I C -0.207 175.896 176.117 -0.023 0.000 1.002 135 I CA -0.468 60.810 61.300 -0.036 0.000 1.135 135 I CB 1.632 39.547 38.000 -0.142 0.000 1.288 135 I HN 0.603 nan 8.210 nan 0.000 0.448 136 S N 5.082 120.793 115.700 0.018 0.000 2.681 136 S HA 0.419 4.890 4.470 0.002 0.000 0.299 136 S C 0.770 175.393 174.600 0.037 0.000 1.113 136 S CA -0.682 57.531 58.200 0.022 0.000 1.013 136 S CB 2.017 65.229 63.200 0.020 0.000 1.076 136 S HN 0.586 nan 8.310 nan 0.000 0.534 137 I N 2.004 122.605 120.570 0.052 0.000 2.423 137 I HA -0.103 4.068 4.170 0.002 0.000 0.254 137 I C 2.085 178.244 176.117 0.069 0.000 1.151 137 I CA 1.547 62.890 61.300 0.071 0.000 1.421 137 I CB -0.555 37.500 38.000 0.091 0.000 1.079 137 I HN 0.759 nan 8.210 nan 0.000 0.431 138 S N 0.148 115.883 115.700 0.059 0.000 2.547 138 S HA -0.073 4.398 4.470 0.002 0.000 0.235 138 S C 1.191 175.840 174.600 0.082 0.000 0.980 138 S CA 0.907 59.144 58.200 0.061 0.000 0.941 138 S CB -0.381 62.844 63.200 0.042 0.000 0.763 138 S HN 0.528 nan 8.310 nan 0.000 0.532 139 D N 1.091 121.543 120.400 0.086 0.000 2.342 139 D HA 0.038 4.679 4.640 0.002 0.000 0.221 139 D C 0.662 177.057 176.300 0.158 0.000 1.101 139 D CA -0.045 54.032 54.000 0.127 0.000 0.837 139 D CB 0.045 40.900 40.800 0.091 0.000 0.938 139 D HN 0.358 nan 8.370 nan 0.000 0.508 140 R N 0.479 121.048 120.500 0.114 0.000 2.504 140 R HA 0.110 4.451 4.340 0.002 0.000 0.291 140 R C 1.103 177.411 176.300 0.013 0.000 0.974 140 R CA 1.356 57.497 56.100 0.067 0.000 1.077 140 R CB -0.007 30.330 30.300 0.061 0.000 0.926 140 R HN 0.145 nan 8.270 nan 0.000 0.407 141 G N 3.239 111.997 108.800 -0.070 0.000 2.176 141 G HA2 -0.257 3.704 3.960 0.002 0.000 0.253 141 G HA3 -0.257 3.704 3.960 0.002 0.000 0.253 141 G C 0.308 174.929 174.900 -0.466 0.000 0.979 141 G CA 0.320 45.268 45.100 -0.253 0.000 0.641 141 G HN 0.799 nan 8.290 nan 0.000 0.530 142 H N -0.821 118.263 119.070 0.022 0.000 2.885 142 H HA 0.330 4.887 4.556 0.002 0.000 0.254 142 H C 2.023 177.365 175.328 0.023 0.000 1.185 142 H CA 0.463 56.524 56.048 0.021 0.000 1.029 142 H CB 0.435 30.210 29.762 0.021 0.000 1.743 142 H HN 0.248 nan 8.280 nan 0.000 0.632 143 V N 0.974 120.942 119.914 0.091 0.000 2.392 143 V HA -0.267 3.854 4.120 0.002 0.000 0.249 143 V C 2.773 178.905 176.094 0.063 0.000 1.059 143 V CA 1.900 64.246 62.300 0.078 0.000 1.051 143 V CB -0.277 31.586 31.823 0.067 0.000 0.658 143 V HN 0.201 nan 8.190 nan 0.000 0.455 144 R N 0.699 121.221 120.500 0.037 0.000 2.105 144 R HA -0.139 4.202 4.340 0.002 0.000 0.239 144 R C 2.535 178.854 176.300 0.031 0.000 1.135 144 R CA 1.995 58.103 56.100 0.014 0.000 0.967 144 R CB -1.141 29.156 30.300 -0.005 0.000 0.861 144 R HN 0.459 nan 8.270 nan 0.000 0.442 145 S N -0.557 115.180 115.700 0.062 0.000 2.382 145 S HA -0.016 4.455 4.470 0.002 0.000 0.228 145 S C 1.897 176.539 174.600 0.070 0.000 1.027 145 S CA 1.237 59.477 58.200 0.067 0.000 0.991 145 S CB -0.203 63.053 63.200 0.094 0.000 0.823 145 S HN 0.400 nan 8.310 nan 0.000 0.469 146 I N 0.855 121.474 120.570 0.082 0.000 2.202 146 I HA -0.121 4.050 4.170 0.002 0.000 0.242 146 I C 2.248 178.431 176.117 0.110 0.000 1.091 146 I CA 0.959 62.316 61.300 0.094 0.000 1.368 146 I CB -0.407 37.647 38.000 0.089 0.000 1.058 146 I HN 0.182 nan 8.210 nan 0.000 0.410 147 V N 0.734 120.699 119.914 0.086 0.000 2.392 147 V HA -0.304 3.817 4.120 0.002 0.000 0.249 147 V C 1.822 177.972 176.094 0.092 0.000 1.059 147 V CA 1.907 64.259 62.300 0.087 0.000 1.051 147 V CB -0.688 31.148 31.823 0.022 0.000 0.658 147 V HN 0.402 nan 8.190 nan 0.000 0.455 148 D N -0.003 120.424 120.400 0.045 0.000 2.350 148 D HA -0.086 4.555 4.640 0.002 0.000 0.216 148 D C 1.822 178.170 176.300 0.081 0.000 0.968 148 D CA 0.575 54.593 54.000 0.030 0.000 0.894 148 D CB -0.291 40.511 40.800 0.005 0.000 0.909 148 D HN 0.388 nan 8.370 nan 0.000 0.520 149 N N -0.395 118.379 118.700 0.124 0.000 2.463 149 N HA -0.078 4.663 4.740 0.002 0.000 0.181 149 N C 0.276 175.899 175.510 0.189 0.000 1.078 149 N CA -0.029 53.098 53.050 0.127 0.000 0.902 149 N CB 0.065 38.625 38.487 0.123 0.000 0.970 149 N HN 0.355 nan 8.380 nan 0.000 0.451 150 W N 4.210 125.541 121.300 0.053 0.000 2.308 150 W HA 0.058 4.719 4.660 0.002 0.000 0.324 150 W C -1.371 175.186 176.519 0.063 0.000 1.387 150 W CA -1.219 56.167 57.345 0.070 0.000 1.250 150 W CB 0.963 30.496 29.460 0.122 0.000 1.257 150 W HN 0.074 nan 8.180 nan 0.000 0.554 151 P HA -0.158 nan 4.420 nan 0.000 0.220 151 P C 0.050 177.205 177.300 -0.241 0.000 1.148 151 P CA 1.523 64.420 63.100 -0.338 0.000 0.803 151 P CB 0.247 31.699 31.700 -0.414 0.000 0.782 152 E N 0.692 120.714 120.200 -0.297 0.000 2.331 152 E HA 0.107 4.458 4.350 0.002 0.000 0.272 152 E C 0.733 177.421 176.600 0.147 0.000 1.036 152 E CA -0.267 56.111 56.400 -0.037 0.000 0.864 152 E CB 0.475 30.200 29.700 0.043 0.000 1.035 152 E HN 0.148 nan 8.360 nan 0.000 0.408 153 N N 1.014 119.700 118.700 -0.024 0.000 2.356 153 N HA -0.032 4.709 4.740 0.002 0.000 0.178 153 N C -0.016 175.381 175.510 -0.188 0.000 1.075 153 N CA 0.483 53.467 53.050 -0.110 0.000 0.889 153 N CB 0.402 38.642 38.487 -0.413 0.000 0.999 153 N HN 0.380 nan 8.380 nan 0.000 0.464 154 H N 0.358 119.523 119.070 0.157 0.000 2.500 154 H HA 0.265 4.822 4.556 0.002 0.000 0.243 154 H C -0.157 175.114 175.328 -0.096 0.000 1.318 154 H CA -0.372 55.725 56.048 0.081 0.000 1.077 154 H CB 0.242 30.043 29.762 0.065 0.000 1.748 154 H HN -0.197 nan 8.280 nan 0.000 0.556 155 V N 2.133 121.813 119.914 -0.390 0.000 2.599 155 V HA -0.062 4.059 4.120 0.002 0.000 0.300 155 V C 1.233 177.162 176.094 -0.275 0.000 1.034 155 V CA 0.604 62.582 62.300 -0.537 0.000 1.115 155 V CB 1.132 32.217 31.823 -1.230 0.000 0.934 155 V HN 0.412 nan 8.190 nan 0.000 0.485 156 K N 2.851 123.170 120.400 -0.134 0.000 2.425 156 K HA 0.439 4.760 4.320 0.002 0.000 0.201 156 K C 0.211 176.807 176.600 -0.006 0.000 1.128 156 K CA 0.530 56.798 56.287 -0.032 0.000 1.000 156 K CB 1.408 33.920 32.500 0.020 0.000 0.961 156 K HN 0.689 nan 8.250 nan 0.000 0.555 157 A N 1.054 123.847 122.820 -0.045 0.000 2.427 157 A HA 0.641 4.962 4.320 0.002 0.000 0.298 157 A C -1.056 176.433 177.584 -0.157 0.000 1.036 157 A CA -0.541 51.496 52.037 0.000 0.000 0.701 157 A CB 1.670 20.793 19.000 0.204 0.000 1.250 157 A HN -0.119 nan 8.150 nan 0.000 0.412 158 V N 2.205 122.029 119.914 -0.150 0.000 2.656 158 V HA 0.589 4.710 4.120 0.002 0.000 0.307 158 V C -0.623 175.327 176.094 -0.240 0.000 1.051 158 V CA -0.563 61.602 62.300 -0.225 0.000 0.893 158 V CB 1.919 33.637 31.823 -0.175 0.000 0.999 158 V HN 0.704 nan 8.190 nan 0.000 0.426 159 V N 5.109 124.834 119.914 -0.314 0.000 2.407 159 V HA 0.549 4.670 4.120 0.002 0.000 0.291 159 V C -0.361 175.551 176.094 -0.304 0.000 1.018 159 V CA -0.543 61.567 62.300 -0.316 0.000 0.842 159 V CB 1.834 33.431 31.823 -0.375 0.000 0.996 159 V HN 0.623 nan 8.190 nan 0.000 0.426 160 V N 4.755 124.490 119.914 -0.298 0.000 2.715 160 V HA 0.898 5.019 4.120 0.002 0.000 0.310 160 V C -0.306 175.688 176.094 -0.167 0.000 1.054 160 V CA 0.164 62.272 62.300 -0.319 0.000 0.928 160 V CB 2.507 34.075 31.823 -0.425 0.000 1.007 160 V HN 0.969 nan 8.190 nan 0.000 0.437 161 T N 2.367 116.747 114.554 -0.289 0.000 2.868 161 T HA 0.443 4.794 4.350 0.002 0.000 0.306 161 T C -0.711 173.578 174.700 -0.686 0.000 1.224 161 T CA 0.149 61.972 62.100 -0.462 0.000 1.012 161 T CB 1.731 70.404 68.868 -0.325 0.000 1.221 161 T HN 0.939 nan 8.240 nan 0.000 0.499 162 D N 0.420 120.207 120.400 -1.022 0.000 2.431 162 D HA 0.242 4.883 4.640 0.002 0.000 0.213 162 D C 1.352 177.441 176.300 -0.351 0.000 1.130 162 D CA 0.561 54.210 54.000 -0.584 0.000 0.834 162 D CB -0.305 40.202 40.800 -0.488 0.000 0.985 162 D HN 1.093 nan 8.370 nan 0.000 0.504 163 G N 1.422 110.013 108.800 -0.349 0.000 2.258 163 G HA2 -0.412 3.549 3.960 0.002 0.000 0.274 163 G HA3 -0.412 3.549 3.960 0.002 0.000 0.274 163 G C 0.675 175.490 174.900 -0.142 0.000 1.021 163 G CA 0.769 45.752 45.100 -0.196 0.000 0.798 163 G HN 0.525 nan 8.290 nan 0.000 0.507 164 E N -0.699 119.406 120.200 -0.159 0.000 2.318 164 E HA 0.083 4.434 4.350 0.002 0.000 0.193 164 E C 1.578 178.146 176.600 -0.054 0.000 0.998 164 E CA 0.091 56.437 56.400 -0.089 0.000 0.859 164 E CB 0.096 29.757 29.700 -0.066 0.000 0.812 164 E HN 0.293 nan 8.360 nan 0.000 0.492 165 R N 1.484 121.954 120.500 -0.051 0.000 2.653 165 R HA 0.190 4.531 4.340 0.002 0.000 0.269 165 R C -1.132 175.147 176.300 -0.036 0.000 1.603 165 R CA -0.437 55.649 56.100 -0.024 0.000 1.671 165 R CB 0.272 30.578 30.300 0.010 0.000 1.300 165 R HN 0.107 nan 8.270 nan 0.000 0.668 166 I N 5.116 125.656 120.570 -0.050 0.000 2.421 166 I HA 0.063 4.234 4.170 0.002 0.000 0.291 166 I C 1.523 177.610 176.117 -0.049 0.000 1.089 166 I CA 0.356 61.622 61.300 -0.057 0.000 1.354 166 I CB -0.290 37.672 38.000 -0.063 0.000 1.413 166 I HN 0.579 nan 8.210 nan 0.000 0.513 167 L N 5.035 126.229 121.223 -0.048 0.000 6.828 167 L HA -0.298 4.043 4.340 0.002 0.000 0.053 167 L C 1.389 178.235 176.870 -0.041 0.000 1.638 167 L CA 1.285 56.093 54.840 -0.053 0.000 1.687 167 L CB -1.312 40.701 42.059 -0.078 0.000 2.704 167 L HN 0.716 nan 8.230 nan 0.000 1.061 168 G N -0.854 107.919 108.800 -0.046 0.000 3.448 168 G HA2 0.401 4.362 3.960 0.002 0.000 0.261 168 G HA3 0.401 4.362 3.960 0.002 0.000 0.261 168 G C 0.603 175.482 174.900 -0.035 0.000 1.173 168 G CA -0.176 44.901 45.100 -0.037 0.000 0.835 168 G HN 0.203 nan 8.290 nan 0.000 0.534 169 L N 0.146 121.348 121.223 -0.037 0.000 2.567 169 L HA 0.363 4.704 4.340 0.002 0.000 0.225 169 L C 1.709 178.562 176.870 -0.029 0.000 1.119 169 L CA 0.691 55.512 54.840 -0.032 0.000 0.871 169 L CB -0.712 41.327 42.059 -0.033 0.000 1.036 169 L HN 0.405 nan 8.230 nan 0.000 0.459 170 G N -0.412 108.370 108.800 -0.030 0.000 2.568 170 G HA2 -0.265 3.696 3.960 0.002 0.000 0.222 170 G HA3 -0.265 3.696 3.960 0.002 0.000 0.222 170 G C -0.358 174.518 174.900 -0.039 0.000 1.321 170 G CA -0.173 44.908 45.100 -0.031 0.000 0.893 170 G HN 0.151 nan 8.290 nan 0.000 0.569 171 D N 0.939 121.311 120.400 -0.046 0.000 2.342 171 D HA 0.336 4.977 4.640 0.002 0.000 0.260 171 D C 1.395 177.656 176.300 -0.065 0.000 1.278 171 D CA 0.039 54.003 54.000 -0.060 0.000 0.910 171 D CB 0.231 40.990 40.800 -0.068 0.000 1.079 171 D HN 0.395 nan 8.370 nan 0.000 0.496 172 L N 3.200 124.394 121.223 -0.048 0.000 2.766 172 L HA 0.248 4.589 4.340 0.002 0.000 0.242 172 L C 1.699 178.573 176.870 0.008 0.000 1.136 172 L CA -0.010 54.821 54.840 -0.016 0.000 0.933 172 L CB -0.051 42.033 42.059 0.042 0.000 1.241 172 L HN 0.632 nan 8.230 nan 0.000 0.522 173 G N 0.812 109.602 108.800 -0.017 0.000 2.614 173 G HA2 -0.368 3.593 3.960 0.002 0.000 0.303 173 G HA3 -0.368 3.593 3.960 0.002 0.000 0.303 173 G C 0.805 175.751 174.900 0.076 0.000 1.270 173 G CA 0.278 45.406 45.100 0.048 0.000 0.988 173 G HN -0.077 nan 8.290 nan 0.000 0.551 174 V N 0.612 120.597 119.914 0.119 0.000 3.026 174 V HA -0.114 4.007 4.120 0.002 0.000 0.265 174 V C 2.215 178.432 176.094 0.204 0.000 1.121 174 V CA 2.428 64.771 62.300 0.071 0.000 1.142 174 V CB -0.847 30.914 31.823 -0.103 0.000 0.730 174 V HN 0.542 nan 8.190 nan 0.000 0.503 175 Y N 0.609 120.950 120.300 0.068 0.000 2.574 175 Y HA 0.048 4.598 4.550 0.001 0.000 0.294 175 Y C 1.927 177.674 175.900 -0.255 0.000 1.142 175 Y CA -0.239 57.872 58.100 0.018 0.000 1.314 175 Y CB -0.008 38.521 38.460 0.115 0.000 0.991 175 Y HN 0.441 nan 8.280 nan 0.000 0.555 179 I N 2.203 122.691 120.570 -0.136 0.000 2.133 179 I HA 0.087 4.258 4.170 0.002 0.000 0.238 179 I C -0.178 175.893 176.117 -0.077 0.000 1.074 179 I CA 1.229 62.492 61.300 -0.062 0.000 1.342 179 I CB -0.669 37.281 38.000 -0.082 0.000 1.053 179 I HN 0.060 nan 8.210 nan 0.000 0.404 180 P HA -0.143 nan 4.420 nan 0.000 0.216 180 P C 2.109 179.318 177.300 -0.152 0.000 1.153 180 P CA 1.311 64.294 63.100 -0.195 0.000 0.858 180 P CB 0.013 31.559 31.700 -0.257 0.000 0.789 181 V N -0.204 119.654 119.914 -0.093 0.000 2.343 181 V HA -0.193 3.928 4.120 0.002 0.000 0.247 181 V C 2.570 178.687 176.094 0.037 0.000 1.051 181 V CA 2.541 64.827 62.300 -0.024 0.000 1.036 181 V CB -1.882 29.971 31.823 0.050 0.000 0.654 181 V HN 0.188 nan 8.190 nan 0.000 0.451 182 G N -0.141 108.710 108.800 0.085 0.000 2.421 182 G HA2 -0.204 3.757 3.960 0.002 0.000 0.216 182 G HA3 -0.204 3.757 3.960 0.002 0.000 0.216 182 G C 1.645 176.615 174.900 0.117 0.000 1.171 182 G CA 0.593 45.791 45.100 0.163 0.000 0.775 182 G HN 0.372 nan 8.290 nan 0.000 0.543 183 K N 0.389 120.815 120.400 0.043 0.000 2.032 183 K HA 0.023 4.344 4.320 0.002 0.000 0.209 183 K C 2.531 179.161 176.600 0.049 0.000 1.048 183 K CA 0.690 56.968 56.287 -0.014 0.000 0.927 183 K CB -0.748 31.586 32.500 -0.276 0.000 0.712 183 K HN 0.342 nan 8.250 nan 0.000 0.441 184 L N 0.533 121.681 121.223 -0.125 0.000 2.131 184 L HA -0.202 4.139 4.340 0.002 0.000 0.210 184 L C 2.662 179.588 176.870 0.092 0.000 1.092 184 L CA 0.723 55.449 54.840 -0.191 0.000 0.759 184 L CB -0.481 41.407 42.059 -0.285 0.000 0.903 184 L HN 0.172 nan 8.230 nan 0.000 0.435 185 C N -0.188 119.214 119.300 0.170 0.000 2.425 185 C HA -0.143 4.318 4.460 0.002 0.000 0.277 185 C C 2.652 177.821 174.990 0.298 0.000 1.280 185 C CA 0.546 59.763 59.018 0.332 0.000 1.744 185 C CB -0.770 27.153 27.740 0.306 0.000 1.989 185 C HN 0.451 nan 8.230 nan 0.000 0.491 186 L N -1.320 120.038 121.223 0.225 0.000 2.217 186 L HA -0.093 4.248 4.340 0.002 0.000 0.211 186 L C 2.406 179.421 176.870 0.241 0.000 1.107 186 L CA 1.087 56.028 54.840 0.169 0.000 0.783 186 L CB -0.665 41.458 42.059 0.108 0.000 0.919 186 L HN 0.279 nan 8.230 nan 0.000 0.442 187 Y N 0.817 121.199 120.300 0.138 0.000 2.165 187 Y HA -0.266 4.285 4.550 0.001 0.000 0.286 187 Y C 2.805 178.693 175.900 -0.021 0.000 1.155 187 Y CA 1.854 60.012 58.100 0.096 0.000 1.164 187 Y CB -0.704 37.797 38.460 0.068 0.000 0.978 187 Y HN 0.126 nan 8.280 nan 0.000 0.513 188 T N -0.814 113.795 114.554 0.091 0.000 2.814 188 T HA -0.025 4.326 4.350 0.002 0.000 0.254 188 T C 2.176 176.813 174.700 -0.106 0.000 1.037 188 T CA 1.095 63.092 62.100 -0.172 0.000 1.143 188 T CB -0.638 67.823 68.868 -0.677 0.000 0.866 188 T HN 0.329 nan 8.240 nan 0.000 0.431 189 A N 0.280 123.117 122.820 0.029 0.000 2.019 189 A HA -0.083 4.238 4.320 0.002 0.000 0.219 189 A C 2.491 180.072 177.584 -0.005 0.000 1.164 189 A CA 1.360 53.442 52.037 0.075 0.000 0.644 189 A CB -1.051 18.013 19.000 0.106 0.000 0.805 189 A HN 0.634 nan 8.150 nan 0.000 0.449 190 C N -2.436 116.843 119.300 -0.035 0.000 2.520 190 C HA 0.483 4.944 4.460 0.002 0.000 0.291 190 C C 2.782 177.723 174.990 -0.082 0.000 1.364 190 C CA 0.513 59.477 59.018 -0.090 0.000 1.781 190 C CB -0.474 27.165 27.740 -0.169 0.000 2.171 190 C HN 0.667 nan 8.230 nan 0.000 0.516 191 A N -0.453 122.323 122.820 -0.073 0.000 2.390 191 A HA 0.500 4.821 4.320 0.002 0.000 0.232 191 A C 1.537 179.100 177.584 -0.036 0.000 1.233 191 A CA 0.999 52.992 52.037 -0.074 0.000 0.907 191 A CB -0.574 18.353 19.000 -0.121 0.000 0.967 191 A HN 1.192 nan 8.150 nan 0.000 0.512 192 G N 0.048 108.845 108.800 -0.006 0.000 2.198 192 G HA2 -0.237 3.724 3.960 0.002 0.000 0.260 192 G HA3 -0.237 3.724 3.960 0.002 0.000 0.260 192 G C 0.101 175.034 174.900 0.055 0.000 1.025 192 G CA 0.410 45.546 45.100 0.060 0.000 0.769 192 G HN 0.495 nan 8.290 nan 0.000 0.507 193 I N 0.350 120.913 120.570 -0.012 0.000 2.529 193 I HA 0.165 4.336 4.170 0.002 0.000 0.284 193 I C 1.422 177.451 176.117 -0.147 0.000 1.082 193 I CA -0.537 60.753 61.300 -0.016 0.000 1.406 193 I CB 0.558 38.599 38.000 0.069 0.000 1.405 193 I HN 0.083 nan 8.210 nan 0.000 0.548 194 R N 7.111 127.519 120.500 -0.154 0.000 2.458 194 R HA 0.021 4.362 4.340 0.002 0.000 0.303 194 R C -1.604 174.438 176.300 -0.431 0.000 1.013 194 R CA -1.065 54.798 56.100 -0.395 0.000 1.026 194 R CB 0.169 30.372 30.300 -0.161 0.000 0.948 194 R HN 0.391 nan 8.270 nan 0.000 0.417 195 P HA -0.206 nan 4.420 nan 0.000 0.215 195 P C 0.528 177.711 177.300 -0.195 0.000 1.157 195 P CA 1.297 64.139 63.100 -0.430 0.000 0.868 195 P CB 0.121 31.499 31.700 -0.536 0.000 0.788 196 D N -0.925 119.369 120.400 -0.176 0.000 2.392 196 D HA -0.149 4.492 4.640 0.002 0.000 0.228 196 D C 1.169 177.467 176.300 -0.002 0.000 1.003 196 D CA 0.755 54.730 54.000 -0.042 0.000 0.917 196 D CB -0.677 40.114 40.800 -0.014 0.000 0.890 196 D HN 0.224 nan 8.370 nan 0.000 0.532 197 R N -0.837 119.632 120.500 -0.051 0.000 2.509 197 R HA 0.283 4.624 4.340 0.002 0.000 0.300 197 R C -0.354 175.895 176.300 -0.086 0.000 0.985 197 R CA -0.302 55.770 56.100 -0.046 0.000 1.092 197 R CB 0.522 30.807 30.300 -0.025 0.000 1.237 197 R HN 0.097 nan 8.270 nan 0.000 0.546 198 C N 1.262 120.512 119.300 -0.084 0.000 2.411 198 C HA 0.555 5.016 4.460 0.002 0.000 0.330 198 C C -0.541 174.348 174.990 -0.169 0.000 1.224 198 C CA -0.951 57.976 59.018 -0.151 0.000 1.770 198 C CB 1.198 28.838 27.740 -0.166 0.000 2.297 198 C HN 0.287 nan 8.230 nan 0.000 0.507 199 L N 5.781 126.813 121.223 -0.318 0.000 2.457 199 L HA 0.568 4.909 4.340 0.002 0.000 0.266 199 L C -2.808 173.768 176.870 -0.491 0.000 0.979 199 L CA -1.728 52.805 54.840 -0.512 0.000 0.857 199 L CB 1.376 43.021 42.059 -0.691 0.000 1.213 199 L HN 0.393 nan 8.230 nan 0.000 0.418 200 P HA 0.385 nan 4.420 nan 0.000 0.281 200 P C -1.269 175.733 177.300 -0.496 0.000 1.252 200 P CA -0.219 62.639 63.100 -0.404 0.000 0.778 200 P CB 1.483 33.006 31.700 -0.295 0.000 0.895 201 V N 3.439 123.077 119.914 -0.459 0.000 2.709 201 V HA 0.402 4.523 4.120 0.002 0.000 0.308 201 V C -0.476 175.307 176.094 -0.518 0.000 1.062 201 V CA -0.512 61.478 62.300 -0.516 0.000 0.901 201 V CB 2.330 33.864 31.823 -0.482 0.000 1.003 201 V HN 0.674 nan 8.190 nan 0.000 0.425 202 C N 6.807 125.774 119.300 -0.556 0.000 2.340 202 C HA 0.651 5.112 4.460 0.002 0.000 0.323 202 C C -0.518 174.268 174.990 -0.340 0.000 1.260 202 C CA -0.550 58.211 59.018 -0.428 0.000 1.464 202 C CB -0.114 27.400 27.740 -0.376 0.000 2.156 202 C HN 0.714 nan 8.230 nan 0.000 0.476 203 I N 5.389 125.757 120.570 -0.335 0.000 2.312 203 I HA 0.273 4.444 4.170 0.002 0.000 0.291 203 I C 0.071 176.120 176.117 -0.113 0.000 1.031 203 I CA 0.379 61.529 61.300 -0.250 0.000 1.293 203 I CB 0.997 38.844 38.000 -0.256 0.000 1.403 203 I HN 0.687 nan 8.210 nan 0.000 0.484 204 D N 6.545 126.920 120.400 -0.042 0.000 2.454 204 D HA 0.287 4.928 4.640 0.002 0.000 0.225 204 D C 0.535 176.858 176.300 0.038 0.000 1.081 204 D CA -0.364 53.638 54.000 0.003 0.000 0.864 204 D CB 1.124 41.930 40.800 0.010 0.000 1.040 204 D HN 0.331 nan 8.370 nan 0.000 0.517 205 V N 1.734 121.689 119.914 0.068 0.000 3.176 205 V HA 0.721 4.842 4.120 0.002 0.000 0.332 205 V C 0.800 176.930 176.094 0.060 0.000 1.414 205 V CA 0.403 62.764 62.300 0.102 0.000 1.133 205 V CB -0.396 31.558 31.823 0.218 0.000 1.088 205 V HN 0.694 nan 8.190 nan 0.000 0.473 206 G N -0.101 108.724 108.800 0.042 0.000 2.525 206 G HA2 0.238 4.199 3.960 0.002 0.000 0.685 206 G HA3 0.238 4.199 3.960 0.002 0.000 0.685 206 G C -0.445 174.454 174.900 -0.001 0.000 1.290 206 G CA -0.034 45.083 45.100 0.028 0.000 0.915 206 G HN 1.299 nan 8.290 nan 0.000 0.548 207 T N -1.405 113.120 114.554 -0.048 0.000 2.923 207 T HA 0.594 4.945 4.350 0.002 0.000 0.311 207 T C -0.468 174.163 174.700 -0.116 0.000 1.183 207 T CA 0.210 62.250 62.100 -0.101 0.000 1.020 207 T CB 1.810 70.564 68.868 -0.191 0.000 1.165 207 T HN 0.402 nan 8.240 nan 0.000 0.482 208 D N 1.881 122.219 120.400 -0.103 0.000 2.349 208 D HA 0.124 4.765 4.640 0.002 0.000 0.214 208 D C 0.383 176.620 176.300 -0.104 0.000 1.063 208 D CA 0.073 54.020 54.000 -0.088 0.000 0.847 208 D CB 0.161 40.921 40.800 -0.066 0.000 0.933 208 D HN 0.429 nan 8.370 nan 0.000 0.513 209 N N 2.010 120.622 118.700 -0.146 0.000 2.406 209 N HA -0.039 4.702 4.740 0.002 0.000 0.265 209 N C 1.245 176.657 175.510 -0.165 0.000 1.203 209 N CA -0.152 52.806 53.050 -0.153 0.000 0.945 209 N CB 0.440 38.812 38.487 -0.192 0.000 1.165 209 N HN -0.093 nan 8.380 nan 0.000 0.485 210 I N 2.947 123.452 120.570 -0.108 0.000 2.208 210 I HA -0.261 3.910 4.170 0.002 0.000 0.245 210 I C 2.177 178.238 176.117 -0.094 0.000 1.097 210 I CA 1.019 62.265 61.300 -0.089 0.000 1.363 210 I CB -1.702 36.264 38.000 -0.057 0.000 1.051 210 I HN 0.556 nan 8.210 nan 0.000 0.413 211 A N 0.836 123.604 122.820 -0.088 0.000 1.933 211 A HA -0.148 4.173 4.320 0.002 0.000 0.218 211 A C 2.403 179.923 177.584 -0.107 0.000 1.175 211 A CA 1.297 53.294 52.037 -0.067 0.000 0.628 211 A CB -0.749 18.228 19.000 -0.038 0.000 0.814 211 A HN 0.435 nan 8.150 nan 0.000 0.444 212 L N -0.833 120.248 121.223 -0.236 0.000 2.156 212 L HA -0.055 4.286 4.340 0.002 0.000 0.208 212 L C 2.122 178.758 176.870 -0.390 0.000 1.095 212 L CA 0.588 55.158 54.840 -0.450 0.000 0.770 212 L CB -0.457 41.069 42.059 -0.888 0.000 0.914 212 L HN 0.335 nan 8.230 nan 0.000 0.439 213 L N 0.515 121.584 121.223 -0.255 0.000 2.549 213 L HA -0.139 4.202 4.340 0.002 0.000 0.229 213 L C 1.922 178.830 176.870 0.063 0.000 1.158 213 L CA 0.958 55.787 54.840 -0.019 0.000 0.842 213 L CB -0.301 41.733 42.059 -0.041 0.000 0.952 213 L HN 0.405 nan 8.230 nan 0.000 0.452 214 K N -2.165 118.237 120.400 0.003 0.000 2.413 214 K HA 0.138 4.459 4.320 0.002 0.000 0.204 214 K C 0.049 176.658 176.600 0.015 0.000 1.041 214 K CA -0.366 55.909 56.287 -0.019 0.000 1.082 214 K CB 0.390 32.870 32.500 -0.034 0.000 0.871 214 K HN -0.149 nan 8.250 nan 0.000 0.535 215 D N 3.216 123.674 120.400 0.097 0.000 2.347 215 D HA 0.119 4.760 4.640 0.002 0.000 0.235 215 D C -1.411 175.002 176.300 0.188 0.000 1.149 215 D CA -2.390 51.700 54.000 0.151 0.000 0.850 215 D CB 1.752 42.679 40.800 0.211 0.000 1.061 215 D HN 0.017 nan 8.370 nan 0.000 0.487 216 P HA -0.087 nan 4.420 nan 0.000 0.228 216 P C 0.749 177.993 177.300 -0.093 0.000 1.151 216 P CA 0.560 63.564 63.100 -0.159 0.000 0.770 216 P CB 0.051 31.499 31.700 -0.420 0.000 0.786 217 F N -2.382 117.744 119.950 0.294 0.000 2.695 217 F HA 0.216 4.744 4.527 0.002 0.000 0.303 217 F C 1.593 177.593 175.800 0.333 0.000 1.091 217 F CA -1.515 56.656 58.000 0.285 0.000 1.300 217 F CB -1.200 38.026 39.000 0.376 0.000 1.071 217 F HN -0.145 nan 8.300 nan 0.000 0.578 221 L N 0.397 121.527 121.223 -0.156 0.000 2.453 221 L HA 0.334 4.675 4.340 0.002 0.000 0.272 221 L C -0.198 176.659 176.870 -0.022 0.000 1.182 221 L CA -0.093 54.710 54.840 -0.061 0.000 0.858 221 L CB 0.123 42.186 42.059 0.006 0.000 1.120 221 L HN 0.473 nan 8.230 nan 0.000 0.474 222 Y N 4.043 124.403 120.300 0.100 0.000 2.636 222 Y HA 0.317 4.868 4.550 0.002 0.000 0.334 222 Y C 0.401 176.311 175.900 0.017 0.000 1.286 222 Y CA -0.224 57.914 58.100 0.063 0.000 1.688 222 Y CB -0.193 38.290 38.460 0.038 0.000 1.662 222 Y HN 0.578 nan 8.280 nan 0.000 0.465 223 Q N -0.038 119.825 119.800 0.105 0.000 2.472 223 Q HA 0.435 4.776 4.340 0.002 0.000 0.281 223 Q C -1.380 174.628 176.000 0.014 0.000 0.997 223 Q CA -1.440 54.398 55.803 0.058 0.000 0.828 223 Q CB 1.461 30.233 28.738 0.057 0.000 1.443 223 Q HN 0.007 nan 8.270 nan 0.000 0.390 224 K N 1.330 121.730 120.400 0.001 0.000 2.230 224 K HA 0.232 4.553 4.320 0.002 0.000 0.253 224 K C -0.106 176.485 176.600 -0.015 0.000 1.008 224 K CA -0.223 56.052 56.287 -0.020 0.000 0.910 224 K CB 0.377 32.866 32.500 -0.019 0.000 0.994 224 K HN 0.567 nan 8.250 nan 0.000 0.495 225 R N 1.484 121.964 120.500 -0.033 0.000 2.585 225 R HA -0.060 4.281 4.340 0.002 0.000 0.275 225 R C 0.240 176.525 176.300 -0.025 0.000 1.018 225 R CA 0.129 56.207 56.100 -0.037 0.000 1.072 225 R CB 0.245 30.497 30.300 -0.079 0.000 0.953 225 R HN 0.462 nan 8.270 nan 0.000 0.419 226 D N 2.574 122.977 120.400 0.006 0.000 2.339 226 D HA 0.043 4.684 4.640 0.002 0.000 0.241 226 D C 0.129 176.433 176.300 0.007 0.000 1.183 226 D CA 0.023 54.047 54.000 0.039 0.000 0.859 226 D CB 0.676 41.536 40.800 0.100 0.000 1.067 226 D HN 0.411 nan 8.370 nan 0.000 0.484 227 R N 1.884 122.378 120.500 -0.010 0.000 2.468 227 R HA 0.110 4.451 4.340 0.002 0.000 0.280 227 R C 0.973 177.312 176.300 0.066 0.000 0.963 227 R CA -0.252 55.826 56.100 -0.036 0.000 1.083 227 R CB 0.582 30.845 30.300 -0.062 0.000 1.200 227 R HN 0.462 nan 8.270 nan 0.000 0.541 228 T N -2.158 112.456 114.554 0.100 0.000 2.753 228 T HA -0.035 4.316 4.350 0.002 0.000 0.309 228 T C 1.251 176.053 174.700 0.169 0.000 1.043 228 T CA -0.450 61.717 62.100 0.111 0.000 0.964 228 T CB 0.799 69.721 68.868 0.090 0.000 1.206 228 T HN -0.089 nan 8.240 nan 0.000 0.528 229 Q N -0.231 119.653 119.800 0.141 0.000 2.364 229 Q HA -0.085 4.256 4.340 0.002 0.000 0.209 229 Q C 2.294 178.394 176.000 0.167 0.000 0.977 229 Q CA 1.524 57.418 55.803 0.153 0.000 0.885 229 Q CB -0.669 28.134 28.738 0.108 0.000 0.941 229 Q HN 0.771 nan 8.270 nan 0.000 0.464 230 Q N -1.482 118.414 119.800 0.159 0.000 2.170 230 Q HA -0.198 4.143 4.340 0.002 0.000 0.203 230 Q C 1.416 177.534 176.000 0.197 0.000 0.976 230 Q CA 1.358 57.249 55.803 0.148 0.000 0.858 230 Q CB -0.202 28.611 28.738 0.126 0.000 0.907 230 Q HN 0.547 nan 8.270 nan 0.000 0.433 231 Y N 1.999 122.376 120.300 0.129 0.000 2.089 231 Y HA -0.249 4.302 4.550 0.002 0.000 0.282 231 Y C 1.455 177.490 175.900 0.226 0.000 1.139 231 Y CA 2.109 60.312 58.100 0.171 0.000 1.123 231 Y CB -0.285 38.290 38.460 0.191 0.000 0.980 231 Y HN 0.082 nan 8.280 nan 0.000 0.493 232 D N 0.248 120.784 120.400 0.228 0.000 2.149 232 D HA -0.186 4.455 4.640 0.002 0.000 0.198 232 D C 1.763 178.122 176.300 0.099 0.000 0.990 232 D CA 1.718 55.830 54.000 0.186 0.000 0.839 232 D CB -0.340 40.629 40.800 0.281 0.000 0.948 232 D HN 0.467 nan 8.370 nan 0.000 0.460 233 D N -0.034 120.426 120.400 0.100 0.000 2.117 233 D HA -0.122 4.519 4.640 0.002 0.000 0.197 233 D C 2.154 178.478 176.300 0.040 0.000 0.987 233 D CA 0.401 54.446 54.000 0.075 0.000 0.829 233 D CB -0.345 40.499 40.800 0.073 0.000 0.961 233 D HN 0.157 nan 8.370 nan 0.000 0.460 234 L N 1.112 122.347 121.223 0.019 0.000 2.017 234 L HA -0.161 4.180 4.340 0.002 0.000 0.208 234 L C 2.121 178.972 176.870 -0.032 0.000 1.073 234 L CA 1.254 56.092 54.840 -0.003 0.000 0.745 234 L CB -0.357 41.699 42.059 -0.004 0.000 0.894 234 L HN -0.058 nan 8.230 nan 0.000 0.432 235 I N -0.392 120.105 120.570 -0.122 0.000 2.226 235 I HA -0.263 3.908 4.170 0.002 0.000 0.245 235 I C 2.203 178.287 176.117 -0.055 0.000 1.100 235 I CA 1.238 62.451 61.300 -0.146 0.000 1.374 235 I CB -1.553 36.171 38.000 -0.461 0.000 1.057 235 I HN 0.315 nan 8.210 nan 0.000 0.413 236 D N 0.648 121.057 120.400 0.015 0.000 2.097 236 D HA -0.209 4.432 4.640 0.002 0.000 0.195 236 D C 2.146 178.439 176.300 -0.012 0.000 0.989 236 D CA 1.133 55.170 54.000 0.060 0.000 0.827 236 D CB -0.103 40.777 40.800 0.132 0.000 0.966 236 D HN 0.412 nan 8.370 nan 0.000 0.456 237 E N -0.731 119.476 120.200 0.011 0.000 2.085 237 E HA -0.154 4.197 4.350 0.002 0.000 0.194 237 E C 0.958 177.552 176.600 -0.010 0.000 0.994 237 E CA 0.126 56.529 56.400 0.005 0.000 0.801 237 E CB -0.042 29.670 29.700 0.020 0.000 0.743 237 E HN 0.114 nan 8.360 nan 0.000 0.453 241 A N 1.496 124.220 122.820 -0.159 0.000 1.902 241 A HA -0.070 4.251 4.320 0.002 0.000 0.217 241 A C 1.893 179.376 177.584 -0.169 0.000 1.181 241 A CA 1.605 53.568 52.037 -0.123 0.000 0.623 241 A CB -0.424 18.538 19.000 -0.062 0.000 0.818 241 A HN 0.312 nan 8.150 nan 0.000 0.443 242 I N 0.544 120.950 120.570 -0.272 0.000 2.179 242 I HA -0.198 3.973 4.170 0.002 0.000 0.242 242 I C 2.815 178.858 176.117 -0.124 0.000 1.088 242 I CA 2.296 63.467 61.300 -0.215 0.000 1.357 242 I CB -0.445 37.285 38.000 -0.450 0.000 1.051 242 I HN 0.544 nan 8.210 nan 0.000 0.409 243 T N -2.948 111.508 114.554 -0.163 0.000 2.904 243 T HA -0.121 4.230 4.350 0.002 0.000 0.267 243 T C 1.742 176.429 174.700 -0.021 0.000 1.059 243 T CA 1.174 63.255 62.100 -0.033 0.000 1.137 243 T CB -0.489 68.421 68.868 0.070 0.000 0.879 243 T HN 0.170 nan 8.240 nan 0.000 0.467 244 D N 1.352 121.718 120.400 -0.057 0.000 2.104 244 D HA -0.082 4.559 4.640 0.002 0.000 0.194 244 D C 2.268 178.509 176.300 -0.098 0.000 0.994 244 D CA 1.145 55.111 54.000 -0.057 0.000 0.830 244 D CB -0.285 40.478 40.800 -0.062 0.000 0.959 244 D HN 0.445 nan 8.370 nan 0.000 0.452 245 R N -0.992 119.391 120.500 -0.195 0.000 2.075 245 R HA -0.058 4.283 4.340 0.002 0.000 0.226 245 R C 1.670 177.760 176.300 -0.350 0.000 1.114 245 R CA 0.959 56.846 56.100 -0.355 0.000 0.972 245 R CB -0.081 29.835 30.300 -0.640 0.000 0.869 245 R HN 0.293 nan 8.270 nan 0.000 0.437 246 Y N -0.858 119.435 120.300 -0.010 0.000 2.458 246 Y HA 0.350 4.900 4.550 0.001 0.000 0.254 246 Y C 0.557 176.469 175.900 0.020 0.000 1.120 246 Y CA -0.014 58.092 58.100 0.010 0.000 1.282 246 Y CB 1.502 39.959 38.460 -0.006 0.000 1.109 246 Y HN 0.324 nan 8.280 nan 0.000 0.526 247 G N 0.712 109.589 108.800 0.128 0.000 2.697 247 G HA2 -0.163 3.798 3.960 0.002 0.000 0.684 247 G HA3 -0.163 3.798 3.960 0.002 0.000 0.684 247 G C -0.130 174.814 174.900 0.074 0.000 1.274 247 G CA -0.515 44.639 45.100 0.090 0.000 0.806 247 G HN 0.171 nan 8.290 nan 0.000 0.644 248 R N 0.932 121.463 120.500 0.052 0.000 2.193 248 R HA -0.123 4.218 4.340 0.002 0.000 0.229 248 R C 2.122 178.450 176.300 0.047 0.000 1.110 248 R CA 2.029 58.166 56.100 0.062 0.000 0.988 248 R CB -0.113 30.190 30.300 0.005 0.000 0.871 248 R HN 0.609 nan 8.270 nan 0.000 0.458 249 N N -0.802 117.910 118.700 0.019 0.000 2.314 249 N HA -0.034 4.707 4.740 0.002 0.000 0.200 249 N C -0.706 174.833 175.510 0.048 0.000 1.135 249 N CA 0.071 53.125 53.050 0.007 0.000 0.835 249 N CB 0.050 38.530 38.487 -0.011 0.000 0.989 249 N HN -0.139 nan 8.380 nan 0.000 0.478 250 T N 1.887 116.475 114.554 0.058 0.000 2.829 250 T HA -0.000 4.351 4.350 0.002 0.000 0.293 250 T C 0.352 175.082 174.700 0.051 0.000 0.970 250 T CA -0.329 61.798 62.100 0.046 0.000 1.168 250 T CB 0.450 69.338 68.868 0.032 0.000 0.911 250 T HN 0.257 nan 8.240 nan 0.000 0.535 251 L N 5.535 126.805 121.223 0.078 0.000 2.477 251 L HA 0.209 4.550 4.340 0.002 0.000 0.272 251 L C -0.491 176.436 176.870 0.095 0.000 1.157 251 L CA -0.101 54.825 54.840 0.142 0.000 0.889 251 L CB 0.127 42.311 42.059 0.210 0.000 1.158 251 L HN 0.524 nan 8.230 nan 0.000 0.473 252 I N 5.718 126.353 120.570 0.108 0.000 2.382 252 I HA 0.240 4.411 4.170 0.002 0.000 0.285 252 I C -0.014 176.130 176.117 0.046 0.000 1.007 252 I CA -0.222 61.081 61.300 0.005 0.000 1.142 252 I CB 1.480 39.433 38.000 -0.078 0.000 1.289 252 I HN 0.652 nan 8.210 nan 0.000 0.453 253 Q N 5.965 125.708 119.800 -0.093 0.000 2.340 253 Q HA 0.413 4.754 4.340 0.002 0.000 0.259 253 Q C -1.449 174.407 176.000 -0.240 0.000 0.964 253 Q CA -0.546 55.074 55.803 -0.305 0.000 0.900 253 Q CB 1.003 29.543 28.738 -0.330 0.000 1.228 253 Q HN 0.341 nan 8.270 nan 0.000 0.449 254 F N 2.685 122.435 119.950 -0.334 0.000 2.427 254 F HA 0.275 4.803 4.527 0.002 0.000 0.352 254 F C 0.364 176.098 175.800 -0.110 0.000 1.100 254 F CA -0.106 57.789 58.000 -0.175 0.000 1.191 254 F CB 1.217 40.040 39.000 -0.294 0.000 1.128 254 F HN 0.559 nan 8.300 nan 0.000 0.533 255 E N 1.657 121.974 120.200 0.195 0.000 2.290 255 E HA 0.318 4.669 4.350 0.002 0.000 0.274 255 E C -1.226 175.464 176.600 0.149 0.000 0.889 255 E CA -0.551 55.903 56.400 0.089 0.000 0.760 255 E CB 0.938 30.594 29.700 -0.073 0.000 1.206 255 E HN 0.484 nan 8.360 nan 0.000 0.419 256 D N 2.299 122.763 120.400 0.107 0.000 2.708 256 D HA -0.223 4.418 4.640 0.002 0.000 0.236 256 D C -0.819 175.516 176.300 0.059 0.000 1.146 256 D CA 0.949 54.979 54.000 0.050 0.000 0.662 256 D CB -1.343 39.434 40.800 -0.039 0.000 1.059 256 D HN 0.227 nan 8.370 nan 0.000 0.428 257 F N 0.477 120.454 119.950 0.045 0.000 2.380 257 F HA 0.558 5.086 4.527 0.003 0.000 0.319 257 F C 1.951 177.785 175.800 0.057 0.000 1.113 257 F CA 0.095 58.159 58.000 0.107 0.000 1.056 257 F CB 0.676 39.819 39.000 0.238 0.000 1.289 257 F HN -0.043 nan 8.300 nan 0.000 0.515 258 G N 0.997 109.948 108.800 0.251 0.000 2.594 258 G HA2 -0.030 3.931 3.960 0.002 0.000 0.243 258 G HA3 -0.030 3.931 3.960 0.002 0.000 0.243 258 G C 0.879 175.865 174.900 0.143 0.000 1.229 258 G CA -0.372 44.813 45.100 0.142 0.000 0.843 258 G HN 0.715 nan 8.290 nan 0.000 0.578 259 N N 0.104 118.875 118.700 0.118 0.000 2.021 259 N HA -0.263 4.478 4.740 0.002 0.000 0.198 259 N C 1.836 177.476 175.510 0.217 0.000 1.041 259 N CA 2.093 55.233 53.050 0.151 0.000 0.862 259 N CB -0.433 38.152 38.487 0.163 0.000 1.048 259 N HN 0.724 nan 8.380 nan 0.000 0.427 260 H N 0.851 119.966 119.070 0.076 0.000 2.290 260 H HA 0.008 4.565 4.556 0.002 0.000 0.298 260 H C 1.750 177.060 175.328 -0.031 0.000 1.087 260 H CA 2.501 58.572 56.048 0.039 0.000 1.291 260 H CB -0.682 29.078 29.762 -0.004 0.000 1.369 260 H HN 0.443 nan 8.280 nan 0.000 0.492 261 N N -0.237 118.382 118.700 -0.135 0.000 2.166 261 N HA -0.149 4.592 4.740 0.002 0.000 0.186 261 N C 2.049 177.361 175.510 -0.330 0.000 1.019 261 N CA 0.724 53.549 53.050 -0.374 0.000 0.856 261 N CB -0.134 38.414 38.487 0.102 0.000 0.993 261 N HN 0.451 nan 8.380 nan 0.000 0.426 262 A N 1.164 123.917 122.820 -0.111 0.000 1.851 262 A HA -0.166 4.155 4.320 0.002 0.000 0.216 262 A C 1.860 179.213 177.584 -0.384 0.000 1.195 262 A CA 1.364 53.262 52.037 -0.231 0.000 0.622 262 A CB -1.019 17.806 19.000 -0.292 0.000 0.831 262 A HN 0.219 nan 8.150 nan 0.000 0.444 263 F N 0.370 120.144 119.950 -0.293 0.000 2.084 263 F HA -0.171 4.357 4.527 0.001 0.000 0.296 263 F C 2.685 178.325 175.800 -0.267 0.000 1.111 263 F CA 1.813 59.595 58.000 -0.363 0.000 1.224 263 F CB -0.331 38.283 39.000 -0.643 0.000 0.991 263 F HN 0.293 nan 8.300 nan 0.000 0.471 264 R N 0.154 120.565 120.500 -0.148 0.000 2.127 264 R HA -0.192 4.149 4.340 0.002 0.000 0.238 264 R C 2.062 178.223 176.300 -0.232 0.000 1.134 264 R CA 1.902 57.865 56.100 -0.229 0.000 0.975 264 R CB -1.512 28.519 30.300 -0.448 0.000 0.865 264 R HN 0.288 nan 8.270 nan 0.000 0.447 265 F N 0.842 120.619 119.950 -0.289 0.000 2.206 265 F HA -0.092 4.435 4.527 0.001 0.000 0.298 265 F C 2.321 177.864 175.800 -0.429 0.000 1.090 265 F CA 0.056 57.806 58.000 -0.417 0.000 1.323 265 F CB -0.089 38.602 39.000 -0.516 0.000 1.028 265 F HN 0.031 nan 8.300 nan 0.000 0.492 266 L N 1.091 122.186 121.223 -0.212 0.000 2.017 266 L HA -0.184 4.157 4.340 0.002 0.000 0.208 266 L C 2.426 179.282 176.870 -0.023 0.000 1.073 266 L CA 1.759 56.504 54.840 -0.158 0.000 0.745 266 L CB -0.770 41.197 42.059 -0.153 0.000 0.894 266 L HN 0.001 nan 8.230 nan 0.000 0.432 267 R N -0.377 120.124 120.500 0.002 0.000 2.092 267 R HA -0.193 4.148 4.340 0.002 0.000 0.231 267 R C 2.443 178.723 176.300 -0.033 0.000 1.119 267 R CA 1.690 57.813 56.100 0.038 0.000 0.970 267 R CB -0.271 30.088 30.300 0.099 0.000 0.864 267 R HN 0.436 nan 8.270 nan 0.000 0.440 268 K N -0.716 119.600 120.400 -0.139 0.000 2.155 268 K HA -0.144 4.177 4.320 0.002 0.000 0.203 268 K C 1.032 177.481 176.600 -0.252 0.000 1.052 268 K CA 1.391 57.511 56.287 -0.279 0.000 0.948 268 K CB 0.056 32.252 32.500 -0.507 0.000 0.728 268 K HN 0.341 nan 8.250 nan 0.000 0.448 269 Y N 0.024 120.369 120.300 0.074 0.000 2.498 269 Y HA 0.110 4.660 4.550 0.001 0.000 0.259 269 Y C 1.988 177.984 175.900 0.159 0.000 1.086 269 Y CA -0.221 57.974 58.100 0.158 0.000 1.287 269 Y CB 0.270 38.836 38.460 0.177 0.000 1.146 269 Y HN 0.012 nan 8.280 nan 0.000 0.523 270 R N 0.696 121.339 120.500 0.237 0.000 2.261 270 R HA -0.146 4.195 4.340 0.002 0.000 0.236 270 R C 0.519 176.896 176.300 0.128 0.000 1.141 270 R CA 1.647 57.878 56.100 0.217 0.000 1.001 270 R CB -0.258 30.144 30.300 0.170 0.000 0.866 270 R HN 0.219 nan 8.270 nan 0.000 0.468 271 E N 0.408 120.598 120.200 -0.015 0.000 2.498 271 E HA 0.052 4.403 4.350 0.002 0.000 0.203 271 E C 0.826 177.182 176.600 -0.407 0.000 1.013 271 E CA 0.264 56.462 56.400 -0.338 0.000 0.927 271 E CB 0.865 30.439 29.700 -0.210 0.000 1.012 271 E HN 0.460 nan 8.360 nan 0.000 0.482 272 K N -0.675 119.686 120.400 -0.065 0.000 2.436 272 K HA 0.123 4.444 4.320 0.002 0.000 0.198 272 K C -0.215 176.278 176.600 -0.178 0.000 1.174 272 K CA 0.240 56.446 56.287 -0.135 0.000 0.951 272 K CB 0.766 33.123 32.500 -0.237 0.000 1.040 272 K HN -0.104 nan 8.250 nan 0.000 0.536 273 Y N -1.160 119.321 120.300 0.301 0.000 2.634 273 Y HA 0.320 4.872 4.550 0.004 0.000 0.340 273 Y C -0.705 175.341 175.900 0.243 0.000 1.058 273 Y CA -1.356 56.857 58.100 0.189 0.000 1.081 273 Y CB 1.445 39.941 38.460 0.060 0.000 1.295 273 Y HN -0.160 nan 8.280 nan 0.000 0.487 274 C N 2.209 121.683 119.300 0.290 0.000 2.158 274 C HA 0.642 5.103 4.460 0.002 0.000 0.350 274 C C -0.010 175.154 174.990 0.290 0.000 1.064 274 C CA 0.273 59.423 59.018 0.220 0.000 1.507 274 C CB -2.076 25.732 27.740 0.113 0.000 1.934 274 C HN 0.701 nan 8.230 nan 0.000 0.479 275 T N 4.710 119.482 114.554 0.365 0.000 2.868 275 T HA 0.794 5.145 4.350 0.002 0.000 0.306 275 T C -1.111 173.886 174.700 0.494 0.000 1.224 275 T CA -0.356 61.980 62.100 0.393 0.000 1.012 275 T CB 1.265 70.328 68.868 0.325 0.000 1.221 275 T HN 0.908 nan 8.240 nan 0.000 0.499 276 F N 1.484 121.582 119.950 0.247 0.000 2.713 276 F HA 0.641 5.168 4.527 0.001 0.000 0.311 276 F C -1.435 174.458 175.800 0.155 0.000 1.141 276 F CA -1.158 56.962 58.000 0.199 0.000 0.939 276 F CB 1.374 40.586 39.000 0.354 0.000 1.325 276 F HN 0.474 nan 8.300 nan 0.000 0.453 277 N N 2.075 120.767 118.700 -0.013 0.000 2.469 277 N HA 0.128 4.869 4.740 0.002 0.000 0.253 277 N C -0.134 175.318 175.510 -0.096 0.000 0.970 277 N CA -0.105 52.848 53.050 -0.161 0.000 0.940 277 N CB 1.519 39.895 38.487 -0.186 0.000 1.128 277 N HN 0.960 nan 8.380 nan 0.000 0.503 278 D N 2.751 123.031 120.400 -0.200 0.000 2.149 278 D HA -0.162 4.479 4.640 0.002 0.000 0.198 278 D C 0.746 177.103 176.300 0.093 0.000 0.990 278 D CA 1.456 55.502 54.000 0.077 0.000 0.839 278 D CB 0.368 41.152 40.800 -0.027 0.000 0.948 278 D HN 0.560 nan 8.370 nan 0.000 0.460 279 D N -0.469 119.935 120.400 0.006 0.000 2.144 279 D HA -0.101 4.540 4.640 0.002 0.000 0.200 279 D C 2.248 178.520 176.300 -0.047 0.000 0.978 279 D CA 0.693 54.692 54.000 -0.003 0.000 0.833 279 D CB 0.138 40.920 40.800 -0.030 0.000 0.961 279 D HN 0.392 nan 8.370 nan 0.000 0.470 280 I N 0.558 121.050 120.570 -0.130 0.000 2.270 280 I HA -0.187 3.984 4.170 0.002 0.000 0.239 280 I C 2.421 178.460 176.117 -0.131 0.000 1.080 280 I CA 0.797 61.990 61.300 -0.178 0.000 1.383 280 I CB -0.115 37.680 38.000 -0.343 0.000 1.097 280 I HN -0.163 nan 8.210 nan 0.000 0.420 281 Q N 0.569 120.242 119.800 -0.210 0.000 2.163 281 Q HA 0.012 4.353 4.340 0.002 0.000 0.198 281 Q C 2.293 178.069 176.000 -0.375 0.000 0.954 281 Q CA 1.246 56.738 55.803 -0.517 0.000 0.851 281 Q CB -0.247 27.803 28.738 -1.146 0.000 0.928 281 Q HN 0.573 nan 8.270 nan 0.000 0.459 282 G N 0.405 109.215 108.800 0.016 0.000 2.402 282 G HA2 -0.214 3.747 3.960 0.002 0.000 0.216 282 G HA3 -0.214 3.747 3.960 0.002 0.000 0.216 282 G C 1.380 176.420 174.900 0.233 0.000 1.162 282 G CA 1.290 46.575 45.100 0.307 0.000 0.777 282 G HN 0.250 nan 8.290 nan 0.000 0.539 283 T N 1.791 116.445 114.554 0.165 0.000 2.821 283 T HA 0.059 4.410 4.350 0.002 0.000 0.267 283 T C 2.808 177.601 174.700 0.155 0.000 1.046 283 T CA 1.318 63.511 62.100 0.154 0.000 1.139 283 T CB -0.347 68.593 68.868 0.121 0.000 0.871 283 T HN 0.362 nan 8.240 nan 0.000 0.454 284 A N 1.810 124.698 122.820 0.114 0.000 1.892 284 A HA 0.020 4.341 4.320 0.002 0.000 0.218 284 A C 2.682 180.371 177.584 0.175 0.000 1.188 284 A CA 2.082 54.196 52.037 0.129 0.000 0.631 284 A CB -1.252 17.784 19.000 0.061 0.000 0.822 284 A HN 0.532 nan 8.150 nan 0.000 0.447 285 A N -1.116 121.820 122.820 0.194 0.000 1.898 285 A HA 0.030 4.351 4.320 0.002 0.000 0.216 285 A C 2.347 180.056 177.584 0.209 0.000 1.181 285 A CA 1.751 53.922 52.037 0.222 0.000 0.620 285 A CB -1.001 18.176 19.000 0.295 0.000 0.819 285 A HN 0.732 nan 8.150 nan 0.000 0.442 286 V N -0.348 119.686 119.914 0.201 0.000 2.379 286 V HA -0.100 4.021 4.120 0.002 0.000 0.245 286 V C 2.808 179.074 176.094 0.287 0.000 1.044 286 V CA 2.111 64.520 62.300 0.181 0.000 1.036 286 V CB -0.647 31.215 31.823 0.065 0.000 0.664 286 V HN 0.591 nan 8.190 nan 0.000 0.453 287 A N -0.158 122.828 122.820 0.277 0.000 1.877 287 A HA -0.193 4.128 4.320 0.002 0.000 0.216 287 A C 2.140 179.957 177.584 0.389 0.000 1.186 287 A CA 2.152 54.428 52.037 0.398 0.000 0.620 287 A CB -0.834 18.391 19.000 0.374 0.000 0.822 287 A HN 0.550 nan 8.150 nan 0.000 0.443 288 L N -0.009 121.375 121.223 0.267 0.000 2.012 288 L HA -0.140 4.201 4.340 0.002 0.000 0.210 288 L C 2.670 179.643 176.870 0.172 0.000 1.073 288 L CA 2.386 57.344 54.840 0.197 0.000 0.748 288 L CB -0.874 41.285 42.059 0.167 0.000 0.891 288 L HN 0.366 nan 8.230 nan 0.000 0.431 289 A N -0.676 122.257 122.820 0.188 0.000 1.986 289 A HA -0.131 4.190 4.320 0.002 0.000 0.220 289 A C 2.317 179.901 177.584 0.001 0.000 1.171 289 A CA 1.704 53.818 52.037 0.127 0.000 0.640 289 A CB -1.535 17.584 19.000 0.198 0.000 0.811 289 A HN 0.572 nan 8.150 nan 0.000 0.451 290 G N -0.712 108.127 108.800 0.064 0.000 2.394 290 G HA2 0.006 3.967 3.960 0.002 0.000 0.215 290 G HA3 0.006 3.967 3.960 0.002 0.000 0.215 290 G C 1.317 176.290 174.900 0.122 0.000 1.165 290 G CA 0.936 45.944 45.100 -0.152 0.000 0.784 290 G HN 0.341 nan 8.290 nan 0.000 0.535 291 L N 0.144 121.469 121.223 0.171 0.000 2.093 291 L HA 0.096 4.437 4.340 0.002 0.000 0.208 291 L C 2.684 179.554 176.870 -0.001 0.000 1.085 291 L CA 0.842 55.686 54.840 0.006 0.000 0.755 291 L CB -0.882 41.151 42.059 -0.042 0.000 0.904 291 L HN 0.080 nan 8.230 nan 0.000 0.435 292 L N -0.731 120.506 121.223 0.022 0.000 2.191 292 L HA -0.097 4.244 4.340 0.002 0.000 0.212 292 L C 2.524 179.390 176.870 -0.008 0.000 1.103 292 L CA 1.739 56.591 54.840 0.019 0.000 0.769 292 L CB -1.413 40.665 42.059 0.031 0.000 0.908 292 L HN 0.232 nan 8.230 nan 0.000 0.438 293 A N -1.010 121.781 122.820 -0.049 0.000 1.970 293 A HA 0.068 4.389 4.320 0.002 0.000 0.216 293 A C 2.437 180.000 177.584 -0.035 0.000 1.170 293 A CA 1.141 53.135 52.037 -0.072 0.000 0.645 293 A CB -0.599 18.293 19.000 -0.181 0.000 0.816 293 A HN 0.325 nan 8.150 nan 0.000 0.447 294 A N -0.818 121.988 122.820 -0.023 0.000 2.067 294 A HA -0.101 4.220 4.320 0.002 0.000 0.219 294 A C 2.054 179.631 177.584 -0.012 0.000 1.158 294 A CA 1.816 53.846 52.037 -0.011 0.000 0.661 294 A CB -0.345 18.637 19.000 -0.031 0.000 0.801 294 A HN 0.514 nan 8.150 nan 0.000 0.452 295 Q N 0.270 120.070 119.800 -0.001 0.000 2.230 295 Q HA -0.076 4.265 4.340 0.002 0.000 0.202 295 Q C 1.519 177.540 176.000 0.035 0.000 0.963 295 Q CA 1.319 57.142 55.803 0.034 0.000 0.866 295 Q CB -0.092 28.688 28.738 0.069 0.000 0.931 295 Q HN 0.411 nan 8.270 nan 0.000 0.452 296 K N -0.292 120.121 120.400 0.022 0.000 2.442 296 K HA -0.038 4.283 4.320 0.002 0.000 0.198 296 K C 1.613 178.229 176.600 0.026 0.000 1.042 296 K CA 1.206 57.506 56.287 0.022 0.000 0.958 296 K CB 0.018 32.526 32.500 0.013 0.000 0.766 296 K HN 0.395 nan 8.250 nan 0.000 0.474 297 V N -3.558 116.372 119.914 0.027 0.000 3.612 297 V HA 0.146 4.267 4.120 0.002 0.000 0.268 297 V C 1.582 177.695 176.094 0.032 0.000 1.365 297 V CA -0.012 62.307 62.300 0.033 0.000 1.044 297 V CB -0.027 31.822 31.823 0.042 0.000 0.820 297 V HN -0.102 nan 8.190 nan 0.000 0.444 298 I N 0.540 121.128 120.570 0.030 0.000 2.947 298 I HA 0.219 4.390 4.170 0.002 0.000 0.263 298 I C 2.016 178.167 176.117 0.056 0.000 1.130 298 I CA 1.319 62.640 61.300 0.035 0.000 1.448 298 I CB -0.374 37.636 38.000 0.017 0.000 1.222 298 I HN 0.466 nan 8.210 nan 0.000 0.453 299 S N -0.088 115.653 115.700 0.068 0.000 2.298 299 S HA -0.273 4.198 4.470 0.002 0.000 0.240 299 S C 0.835 175.484 174.600 0.082 0.000 1.197 299 S CA 1.450 59.690 58.200 0.065 0.000 1.575 299 S CB -1.373 61.851 63.200 0.041 0.000 2.016 299 S HN 0.604 nan 8.310 nan 0.000 0.604 300 K N 3.284 123.759 120.400 0.124 0.000 2.600 300 K HA -0.033 4.288 4.320 0.002 0.000 0.280 300 K C -2.785 173.834 176.600 0.033 0.000 0.971 300 K CA -0.394 55.975 56.287 0.137 0.000 1.053 300 K CB 0.160 32.801 32.500 0.235 0.000 0.856 300 K HN 0.065 nan 8.250 nan 0.000 0.495 301 P HA -0.034 nan 4.420 nan 0.000 0.271 301 P C 0.354 177.315 177.300 -0.564 0.000 1.216 301 P CA -0.181 62.787 63.100 -0.220 0.000 0.771 301 P CB 0.502 32.136 31.700 -0.110 0.000 0.864 302 I N 3.542 123.771 120.570 -0.569 0.000 2.530 302 I HA -0.248 3.923 4.170 0.002 0.000 0.257 302 I C 1.681 177.624 176.117 -0.290 0.000 1.179 302 I CA 1.785 62.716 61.300 -0.616 0.000 1.440 302 I CB -0.648 37.223 38.000 -0.215 0.000 1.087 302 I HN 0.298 nan 8.210 nan 0.000 0.440 303 S N -0.908 114.681 115.700 -0.186 0.000 2.515 303 S HA -0.054 4.417 4.470 0.002 0.000 0.231 303 S C 1.549 176.127 174.600 -0.036 0.000 0.987 303 S CA 0.849 59.005 58.200 -0.073 0.000 0.936 303 S CB -0.314 62.854 63.200 -0.052 0.000 0.766 303 S HN 0.511 nan 8.310 nan 0.000 0.528 304 E N 0.378 120.545 120.200 -0.055 0.000 2.538 304 E HA 0.235 4.586 4.350 0.002 0.000 0.207 304 E C -0.553 176.153 176.600 0.177 0.000 1.002 304 E CA -0.105 56.322 56.400 0.045 0.000 0.952 304 E CB 0.229 29.957 29.700 0.047 0.000 1.031 304 E HN 0.719 nan 8.360 nan 0.000 0.476 305 H N 0.805 119.880 119.070 0.009 0.000 2.761 305 H HA 0.280 4.837 4.556 0.002 0.000 0.284 305 H C -0.227 175.119 175.328 0.029 0.000 1.105 305 H CA -0.535 55.516 56.048 0.005 0.000 1.352 305 H CB 0.740 30.505 29.762 0.006 0.000 1.423 305 H HN -0.203 nan 8.280 nan 0.000 0.464 306 K N 4.314 124.786 120.400 0.121 0.000 2.450 306 K HA 0.315 4.636 4.320 0.002 0.000 0.257 306 K C -1.466 175.173 176.600 0.065 0.000 0.953 306 K CA -0.585 55.776 56.287 0.123 0.000 0.844 306 K CB 0.563 33.118 32.500 0.091 0.000 1.103 306 K HN 0.374 nan 8.250 nan 0.000 0.429 307 I N 4.539 125.175 120.570 0.111 0.000 2.392 307 I HA 0.380 4.551 4.170 0.002 0.000 0.295 307 I C -1.001 175.180 176.117 0.107 0.000 0.985 307 I CA -0.876 60.424 61.300 -0.000 0.000 1.221 307 I CB 1.520 39.469 38.000 -0.086 0.000 1.366 307 I HN 0.497 nan 8.210 nan 0.000 0.467 308 L N 6.894 128.118 121.223 0.001 0.000 2.376 308 L HA 0.604 4.945 4.340 0.002 0.000 0.275 308 L C -1.504 175.474 176.870 0.181 0.000 0.987 308 L CA -0.070 54.873 54.840 0.172 0.000 0.828 308 L CB 0.800 42.890 42.059 0.051 0.000 1.249 308 L HN 0.286 nan 8.230 nan 0.000 0.409 309 F N 5.002 125.156 119.950 0.340 0.000 2.394 309 F HA 0.477 5.006 4.527 0.002 0.000 0.340 309 F C -0.049 175.997 175.800 0.409 0.000 1.105 309 F CA -0.368 57.820 58.000 0.313 0.000 1.124 309 F CB 1.632 40.744 39.000 0.187 0.000 1.145 309 F HN 0.398 nan 8.300 nan 0.000 0.505 310 L N 3.961 125.454 121.223 0.450 0.000 2.259 310 L HA 0.764 5.105 4.340 0.002 0.000 0.288 310 L C -0.046 176.947 176.870 0.204 0.000 1.051 310 L CA 0.188 55.127 54.840 0.165 0.000 0.824 310 L CB 0.091 41.972 42.059 -0.296 0.000 1.206 310 L HN 0.735 nan 8.230 nan 0.000 0.429 311 G N 3.689 112.639 108.800 0.250 0.000 2.674 311 G HA2 0.386 4.347 3.960 0.002 0.000 0.686 311 G HA3 0.386 4.347 3.960 0.002 0.000 0.686 311 G C -0.529 174.460 174.900 0.148 0.000 1.195 311 G CA -0.374 44.821 45.100 0.159 0.000 0.776 311 G HN 1.452 nan 8.290 nan 0.000 0.654 312 A N 0.660 123.529 122.820 0.081 0.000 2.843 312 A HA 0.828 5.149 4.320 0.002 0.000 0.248 312 A C 0.984 178.580 177.584 0.020 0.000 0.904 312 A CA 1.003 53.048 52.037 0.013 0.000 1.091 312 A CB -0.044 18.987 19.000 0.052 0.000 1.208 312 A HN 2.242 nan 8.150 nan 0.000 0.476 313 G N -0.623 108.204 108.800 0.044 0.000 2.940 313 G HA2 0.429 4.390 3.960 0.002 0.000 0.164 313 G HA3 0.429 4.390 3.960 0.002 0.000 0.164 313 G C 0.581 175.590 174.900 0.182 0.000 1.326 313 G CA 0.164 45.333 45.100 0.116 0.000 1.020 313 G HN 0.290 nan 8.290 nan 0.000 0.586 314 E N -0.210 120.089 120.200 0.166 0.000 2.048 314 E HA -0.250 4.101 4.350 0.002 0.000 0.202 314 E C 2.792 179.382 176.600 -0.017 0.000 1.021 314 E CA 1.587 57.971 56.400 -0.027 0.000 0.825 314 E CB -0.280 29.310 29.700 -0.184 0.000 0.756 314 E HN 0.377 nan 8.360 nan 0.000 0.454 315 A N 1.297 124.116 122.820 -0.001 0.000 1.877 315 A HA -0.108 4.213 4.320 0.002 0.000 0.216 315 A C 2.404 179.987 177.584 -0.002 0.000 1.186 315 A CA 1.837 53.887 52.037 0.021 0.000 0.620 315 A CB -0.801 18.235 19.000 0.059 0.000 0.822 315 A HN 0.311 nan 8.150 nan 0.000 0.443 316 A N -0.138 122.640 122.820 -0.071 0.000 1.865 316 A HA -0.093 4.228 4.320 0.002 0.000 0.217 316 A C 2.202 179.437 177.584 -0.581 0.000 1.191 316 A CA 1.641 53.427 52.037 -0.418 0.000 0.623 316 A CB -0.717 18.045 19.000 -0.397 0.000 0.826 316 A HN 0.478 nan 8.150 nan 0.000 0.444 317 L N -0.809 120.265 121.223 -0.248 0.000 2.056 317 L HA -0.106 4.235 4.340 0.002 0.000 0.207 317 L C 2.874 179.738 176.870 -0.011 0.000 1.078 317 L CA 1.063 55.824 54.840 -0.131 0.000 0.749 317 L CB -0.962 41.168 42.059 0.117 0.000 0.901 317 L HN 0.505 nan 8.230 nan 0.000 0.433 318 G N 0.574 109.404 108.800 0.050 0.000 2.446 318 G HA2 -0.234 3.727 3.960 0.002 0.000 0.217 318 G HA3 -0.234 3.727 3.960 0.002 0.000 0.217 318 G C 1.581 176.508 174.900 0.045 0.000 1.168 318 G CA 0.852 45.983 45.100 0.051 0.000 0.771 318 G HN 0.279 nan 8.290 nan 0.000 0.551 319 I N 1.426 122.017 120.570 0.035 0.000 2.179 319 I HA -0.162 4.009 4.170 0.002 0.000 0.242 319 I C 3.326 179.525 176.117 0.136 0.000 1.088 319 I CA 0.979 62.364 61.300 0.142 0.000 1.357 319 I CB -0.310 37.873 38.000 0.306 0.000 1.051 319 I HN 0.242 nan 8.210 nan 0.000 0.409 320 A N 1.065 123.831 122.820 -0.089 0.000 1.883 320 A HA -0.244 4.077 4.320 0.002 0.000 0.217 320 A C 2.127 179.754 177.584 0.072 0.000 1.186 320 A CA 2.077 54.003 52.037 -0.185 0.000 0.624 320 A CB -0.786 17.553 19.000 -1.102 0.000 0.822 320 A HN 0.439 nan 8.150 nan 0.000 0.444 321 N N -0.197 118.588 118.700 0.142 0.000 2.166 321 N HA -0.091 4.650 4.740 0.002 0.000 0.186 321 N C 1.708 177.344 175.510 0.209 0.000 1.019 321 N CA 1.139 54.357 53.050 0.280 0.000 0.856 321 N CB -0.338 38.310 38.487 0.268 0.000 0.993 321 N HN 0.496 nan 8.380 nan 0.000 0.426 322 L N 0.935 122.259 121.223 0.168 0.000 2.109 322 L HA -0.014 4.327 4.340 0.002 0.000 0.207 322 L C 2.037 179.005 176.870 0.164 0.000 1.086 322 L CA 0.716 55.652 54.840 0.159 0.000 0.760 322 L CB -0.175 41.974 42.059 0.150 0.000 0.910 322 L HN 0.094 nan 8.230 nan 0.000 0.437 323 I N -0.702 119.975 120.570 0.179 0.000 2.226 323 I HA -0.228 3.943 4.170 0.002 0.000 0.245 323 I C 1.483 177.705 176.117 0.175 0.000 1.100 323 I CA 0.442 61.847 61.300 0.175 0.000 1.374 323 I CB -0.259 37.858 38.000 0.194 0.000 1.057 323 I HN -0.041 nan 8.210 nan 0.000 0.413 329 E N 1.461 121.699 120.200 0.063 0.000 2.209 329 E HA -0.180 4.171 4.350 0.002 0.000 0.196 329 E C 1.143 177.774 176.600 0.050 0.000 0.993 329 E CA 1.795 58.231 56.400 0.060 0.000 0.819 329 E CB -0.055 29.686 29.700 0.068 0.000 0.745 329 E HN 0.790 nan 8.360 nan 0.000 0.477 330 N N -1.181 117.548 118.700 0.048 0.000 2.279 330 N HA 0.154 4.895 4.740 0.002 0.000 0.226 330 N C 0.391 175.918 175.510 0.028 0.000 1.126 330 N CA 0.095 53.168 53.050 0.038 0.000 0.846 330 N CB 1.285 39.795 38.487 0.039 0.000 1.050 330 N HN 0.253 nan 8.380 nan 0.000 0.502 331 G N 0.581 109.399 108.800 0.029 0.000 2.882 331 G HA2 -0.218 3.743 3.960 0.002 0.000 0.198 331 G HA3 -0.218 3.743 3.960 0.002 0.000 0.198 331 G C -0.190 174.722 174.900 0.021 0.000 1.977 331 G CA -0.762 44.351 45.100 0.021 0.000 1.541 331 G HN 0.067 nan 8.290 nan 0.000 0.567 332 L N 2.808 124.044 121.223 0.022 0.000 2.536 332 L HA 0.407 4.748 4.340 0.002 0.000 0.294 332 L C 1.714 178.600 176.870 0.026 0.000 1.257 332 L CA 1.102 55.955 54.840 0.022 0.000 0.850 332 L CB 0.453 42.529 42.059 0.028 0.000 1.105 332 L HN 0.882 nan 8.230 nan 0.000 0.517 333 S N 0.604 116.315 115.700 0.019 0.000 2.655 333 S HA 0.212 4.683 4.470 0.002 0.000 0.265 333 S C 0.933 175.546 174.600 0.021 0.000 1.240 333 S CA -0.286 57.924 58.200 0.016 0.000 0.986 333 S CB 0.799 64.003 63.200 0.006 0.000 0.985 333 S HN 0.678 nan 8.310 nan 0.000 0.562 334 E N 0.009 120.218 120.200 0.015 0.000 2.031 334 E HA -0.193 4.158 4.350 0.002 0.000 0.193 334 E C 2.135 178.733 176.600 -0.002 0.000 0.994 334 E CA 1.163 57.571 56.400 0.014 0.000 0.800 334 E CB -0.200 29.498 29.700 -0.002 0.000 0.752 334 E HN 0.645 nan 8.360 nan 0.000 0.447 335 Q N 0.442 120.230 119.800 -0.020 0.000 2.029 335 Q HA -0.260 4.081 4.340 0.002 0.000 0.209 335 Q C 2.156 178.144 176.000 -0.020 0.000 0.999 335 Q CA 2.249 58.032 55.803 -0.033 0.000 0.857 335 Q CB -0.379 28.339 28.738 -0.033 0.000 0.926 335 Q HN 0.574 nan 8.270 nan 0.000 0.415 336 E N -0.183 120.014 120.200 -0.006 0.000 2.110 336 E HA -0.137 4.214 4.350 0.002 0.000 0.193 336 E C 1.923 178.537 176.600 0.024 0.000 0.988 336 E CA 1.145 57.545 56.400 0.000 0.000 0.804 336 E CB -0.250 29.453 29.700 0.005 0.000 0.745 336 E HN 0.258 nan 8.360 nan 0.000 0.458 337 A N 1.785 124.632 122.820 0.046 0.000 1.873 337 A HA -0.220 4.101 4.320 0.002 0.000 0.215 337 A C 2.224 179.888 177.584 0.134 0.000 1.186 337 A CA 1.626 53.717 52.037 0.091 0.000 0.616 337 A CB -0.570 18.492 19.000 0.103 0.000 0.823 337 A HN 0.302 nan 8.150 nan 0.000 0.442 338 Q N -0.766 119.101 119.800 0.112 0.000 2.234 338 Q HA -0.191 4.150 4.340 0.002 0.000 0.206 338 Q C 1.882 177.972 176.000 0.150 0.000 0.980 338 Q CA 1.572 57.467 55.803 0.154 0.000 0.869 338 Q CB -0.179 28.506 28.738 -0.088 0.000 0.912 338 Q HN 0.487 nan 8.270 nan 0.000 0.436 339 K N 1.045 121.444 120.400 -0.002 0.000 2.283 339 K HA -0.069 4.252 4.320 0.002 0.000 0.202 339 K C 1.179 177.685 176.600 -0.157 0.000 1.048 339 K CA 0.922 57.075 56.287 -0.223 0.000 0.948 339 K CB 0.230 32.631 32.500 -0.164 0.000 0.742 339 K HN 0.034 nan 8.250 nan 0.000 0.458 340 K N -0.107 120.332 120.400 0.064 0.000 2.505 340 K HA 0.152 4.473 4.320 0.002 0.000 0.192 340 K C -0.343 176.432 176.600 0.291 0.000 1.025 340 K CA 0.236 56.628 56.287 0.175 0.000 1.086 340 K CB 0.307 32.904 32.500 0.163 0.000 0.840 340 K HN 0.078 nan 8.250 nan 0.000 0.514 341 I N 0.614 121.372 120.570 0.313 0.000 2.436 341 I HA 0.268 4.439 4.170 0.002 0.000 0.289 341 I C -0.818 175.580 176.117 0.469 0.000 1.010 341 I CA -0.927 60.640 61.300 0.445 0.000 1.098 341 I CB 1.017 39.297 38.000 0.468 0.000 1.266 341 I HN -0.048 nan 8.210 nan 0.000 0.434 345 D N 3.985 124.419 120.400 0.056 0.000 2.560 345 D HA 0.237 4.878 4.640 0.002 0.000 0.277 345 D C 0.880 177.132 176.300 -0.080 0.000 1.194 345 D CA -0.269 53.767 54.000 0.060 0.000 1.092 345 D CB 0.460 41.306 40.800 0.077 0.000 1.169 345 D HN 0.561 nan 8.370 nan 0.000 0.607 346 K N -1.114 119.193 120.400 -0.155 0.000 2.442 346 K HA -0.145 4.176 4.320 0.002 0.000 0.198 346 K C 0.824 177.100 176.600 -0.541 0.000 1.044 346 K CA 1.180 57.263 56.287 -0.340 0.000 0.948 346 K CB -0.538 31.687 32.500 -0.459 0.000 0.762 346 K HN 0.416 nan 8.250 nan 0.000 0.472 347 Y N 0.544 120.768 120.300 -0.127 0.000 2.444 347 Y HA 0.269 4.819 4.550 0.002 0.000 0.249 347 Y C 1.164 176.897 175.900 -0.279 0.000 1.134 347 Y CA 0.070 58.086 58.100 -0.140 0.000 1.261 347 Y CB 1.404 39.807 38.460 -0.095 0.000 1.143 347 Y HN 0.357 nan 8.280 nan 0.000 0.523 348 G N 0.368 108.850 108.800 -0.529 0.000 2.362 348 G HA2 -0.109 3.852 3.960 0.002 0.000 0.517 348 G HA3 -0.109 3.852 3.960 0.002 0.000 0.517 348 G C -1.626 172.705 174.900 -0.948 0.000 1.256 348 G CA -1.085 43.326 45.100 -1.149 0.000 1.027 348 G HN -0.014 nan 8.290 nan 0.000 0.491 349 L N 0.668 121.609 121.223 -0.470 0.000 2.490 349 L HA 0.461 4.802 4.340 0.002 0.000 0.274 349 L C 0.944 177.875 176.870 0.102 0.000 1.201 349 L CA -0.049 54.862 54.840 0.117 0.000 0.869 349 L CB 0.282 42.553 42.059 0.352 0.000 1.123 349 L HN 0.452 nan 8.230 nan 0.000 0.484 350 L N 7.009 128.332 121.223 0.168 0.000 2.363 350 L HA 0.290 4.631 4.340 0.002 0.000 0.286 350 L C -0.244 176.684 176.870 0.096 0.000 1.106 350 L CA -0.537 54.359 54.840 0.093 0.000 0.859 350 L CB -0.008 42.093 42.059 0.069 0.000 1.223 350 L HN 0.499 nan 8.230 nan 0.000 0.446 351 V N 0.476 120.442 119.914 0.086 0.000 2.769 351 V HA 0.475 4.596 4.120 0.002 0.000 0.312 351 V C 0.091 176.204 176.094 0.030 0.000 1.061 351 V CA -1.331 61.025 62.300 0.094 0.000 0.931 351 V CB 1.843 33.759 31.823 0.154 0.000 1.010 351 V HN 0.580 nan 8.190 nan 0.000 0.433 352 K N 2.298 122.706 120.400 0.014 0.000 2.489 352 K HA 0.395 4.716 4.320 0.002 0.000 0.278 352 K C 1.271 177.872 176.600 0.003 0.000 1.000 352 K CA 0.996 57.279 56.287 -0.007 0.000 1.012 352 K CB 0.368 32.863 32.500 -0.009 0.000 0.903 352 K HN 1.594 nan 8.250 nan 0.000 0.485 353 G N 2.215 111.007 108.800 -0.013 0.000 2.179 353 G HA2 -0.367 3.594 3.960 0.002 0.000 0.260 353 G HA3 -0.367 3.594 3.960 0.002 0.000 0.260 353 G C 0.216 175.109 174.900 -0.013 0.000 0.977 353 G CA 0.637 45.729 45.100 -0.013 0.000 0.641 353 G HN 0.769 nan 8.290 nan 0.000 0.533 354 R N -0.161 120.334 120.500 -0.009 0.000 2.861 354 R HA 0.460 4.801 4.340 0.002 0.000 0.268 354 R C 1.531 177.808 176.300 -0.039 0.000 1.027 354 R CA 0.700 56.793 56.100 -0.012 0.000 1.163 354 R CB 0.376 30.673 30.300 -0.005 0.000 1.060 354 R HN 0.072 nan 8.270 nan 0.000 0.483 355 K N 1.877 122.251 120.400 -0.045 0.000 2.097 355 K HA 0.007 4.328 4.320 0.002 0.000 0.205 355 K C 0.316 176.836 176.600 -0.133 0.000 1.050 355 K CA 1.529 57.773 56.287 -0.072 0.000 0.938 355 K CB -0.417 32.048 32.500 -0.057 0.000 0.718 355 K HN 0.702 nan 8.250 nan 0.000 0.442 356 A N 1.446 124.162 122.820 -0.173 0.000 2.462 356 A HA 0.208 4.529 4.320 0.002 0.000 0.243 356 A C -0.224 177.229 177.584 -0.218 0.000 1.076 356 A CA -0.301 51.541 52.037 -0.325 0.000 0.773 356 A CB 0.068 18.838 19.000 -0.383 0.000 1.010 356 A HN 0.237 nan 8.150 nan 0.000 0.493 357 K N 0.454 120.708 120.400 -0.243 0.000 2.440 357 K HA 0.256 4.577 4.320 0.002 0.000 0.270 357 K C -0.442 176.102 176.600 -0.094 0.000 0.980 357 K CA 0.623 56.822 56.287 -0.146 0.000 0.953 357 K CB 0.133 32.550 32.500 -0.138 0.000 0.925 357 K HN 0.472 nan 8.250 nan 0.000 0.497 358 I N 3.591 124.118 120.570 -0.071 0.000 2.497 358 I HA 0.095 4.266 4.170 0.002 0.000 0.284 358 I C -0.657 175.430 176.117 -0.050 0.000 1.060 358 I CA -1.166 60.104 61.300 -0.050 0.000 1.071 358 I CB 1.230 39.198 38.000 -0.054 0.000 1.216 358 I HN 0.740 nan 8.210 nan 0.000 0.442 359 D N 3.695 124.074 120.400 -0.035 0.000 2.383 359 D HA 0.148 4.789 4.640 0.002 0.000 0.248 359 D C 1.268 177.538 176.300 -0.050 0.000 1.170 359 D CA -0.296 53.687 54.000 -0.029 0.000 0.977 359 D CB 0.860 41.661 40.800 0.002 0.000 1.120 359 D HN 0.433 nan 8.370 nan 0.000 0.481 360 S N -0.205 115.447 115.700 -0.080 0.000 2.374 360 S HA -0.317 4.154 4.470 0.002 0.000 0.227 360 S C 1.896 176.340 174.600 -0.259 0.000 1.037 360 S CA 1.007 59.090 58.200 -0.196 0.000 1.024 360 S CB -1.148 61.878 63.200 -0.290 0.000 0.861 360 S HN 0.596 nan 8.310 nan 0.000 0.456 361 Y N 2.183 122.360 120.300 -0.204 0.000 2.314 361 Y HA 0.053 4.603 4.550 0.001 0.000 0.293 361 Y C 2.914 178.770 175.900 -0.072 0.000 1.129 361 Y CA 1.215 59.192 58.100 -0.204 0.000 1.201 361 Y CB -0.474 37.697 38.460 -0.481 0.000 0.999 361 Y HN 0.391 nan 8.280 nan 0.000 0.541 362 Q N -0.275 119.565 119.800 0.067 0.000 2.187 362 Q HA -0.152 4.189 4.340 0.002 0.000 0.199 362 Q C 2.175 178.182 176.000 0.013 0.000 0.957 362 Q CA 0.774 56.637 55.803 0.099 0.000 0.857 362 Q CB -0.110 28.651 28.738 0.038 0.000 0.929 362 Q HN 0.414 nan 8.270 nan 0.000 0.453 363 E N 1.477 121.629 120.200 -0.081 0.000 2.108 363 E HA -0.215 4.136 4.350 0.002 0.000 0.203 363 E C -0.879 175.578 176.600 -0.238 0.000 1.022 363 E CA 1.703 58.016 56.400 -0.146 0.000 0.823 363 E CB -0.861 28.751 29.700 -0.146 0.000 0.744 363 E HN 0.248 nan 8.360 nan 0.000 0.456 364 P HA -0.104 nan 4.420 nan 0.000 0.221 364 P C 0.428 177.283 177.300 -0.742 0.000 1.145 364 P CA 1.175 63.923 63.100 -0.586 0.000 0.795 364 P CB -0.230 30.990 31.700 -0.800 0.000 0.775 365 F N -2.656 117.174 119.950 -0.199 0.000 2.654 365 F HA 0.213 4.741 4.527 0.001 0.000 0.303 365 F C 0.520 175.866 175.800 -0.757 0.000 1.099 365 F CA -0.120 57.674 58.000 -0.342 0.000 1.270 365 F CB -0.232 38.689 39.000 -0.132 0.000 1.024 365 F HN -0.371 nan 8.300 nan 0.000 0.548 366 T N 1.696 115.936 114.554 -0.524 0.000 2.781 366 T HA 0.290 4.641 4.350 0.002 0.000 0.305 366 T C -0.168 174.206 174.700 -0.542 0.000 1.001 366 T CA -0.353 61.473 62.100 -0.457 0.000 0.950 366 T CB 0.253 69.007 68.868 -0.189 0.000 0.955 366 T HN 0.092 nan 8.240 nan 0.000 0.471 367 H N 0.777 119.702 119.070 -0.242 0.000 2.570 367 H HA 0.463 5.020 4.556 0.001 0.000 0.342 367 H C 0.387 175.674 175.328 -0.070 0.000 1.245 367 H CA -1.117 54.773 56.048 -0.264 0.000 1.318 367 H CB 0.684 30.063 29.762 -0.638 0.000 1.694 367 H HN 0.386 nan 8.280 nan 0.000 0.592 368 S N 0.415 116.191 115.700 0.127 0.000 2.533 368 S HA 0.240 4.711 4.470 0.002 0.000 0.282 368 S C 0.443 175.175 174.600 0.220 0.000 1.304 368 S CA -0.533 57.744 58.200 0.130 0.000 1.063 368 S CB 0.252 63.514 63.200 0.102 0.000 0.881 368 S HN 0.727 nan 8.310 nan 0.000 0.493 369 A N 5.579 128.507 122.820 0.179 0.000 2.580 369 A HA 0.263 4.584 4.320 0.002 0.000 0.244 369 A C -1.728 175.977 177.584 0.201 0.000 1.045 369 A CA -0.665 51.494 52.037 0.202 0.000 0.761 369 A CB -0.697 18.380 19.000 0.128 0.000 0.962 369 A HN 0.535 nan 8.150 nan 0.000 0.512 370 P HA 0.046 nan 4.420 nan 0.000 0.280 370 P C 1.144 178.490 177.300 0.078 0.000 1.278 370 P CA -0.168 63.014 63.100 0.137 0.000 0.787 370 P CB 0.413 32.134 31.700 0.036 0.000 1.163 371 E N -0.249 119.977 120.200 0.043 0.000 2.048 371 E HA -0.145 4.206 4.350 0.002 0.000 0.202 371 E C 0.257 176.873 176.600 0.027 0.000 1.021 371 E CA 1.819 58.237 56.400 0.029 0.000 0.825 371 E CB -1.284 28.422 29.700 0.010 0.000 0.756 371 E HN 0.438 nan 8.360 nan 0.000 0.454 372 S N 0.524 116.234 115.700 0.016 0.000 2.502 372 S HA 0.628 5.099 4.470 0.002 0.000 0.304 372 S C 0.066 174.684 174.600 0.030 0.000 1.097 372 S CA -1.006 57.206 58.200 0.020 0.000 1.045 372 S CB 1.329 64.532 63.200 0.005 0.000 1.019 372 S HN 0.194 nan 8.310 nan 0.000 0.481 373 I N 4.351 124.952 120.570 0.052 0.000 2.396 373 I HA 0.261 4.432 4.170 0.002 0.000 0.289 373 I C -1.770 174.398 176.117 0.085 0.000 1.056 373 I CA -1.891 59.457 61.300 0.079 0.000 1.365 373 I CB 0.529 38.582 38.000 0.089 0.000 1.407 373 I HN 0.500 nan 8.210 nan 0.000 0.509 374 P HA 0.029 nan 4.420 nan 0.000 0.271 374 P C -0.269 177.162 177.300 0.217 0.000 1.216 374 P CA 0.028 63.197 63.100 0.115 0.000 0.771 374 P CB 1.550 33.297 31.700 0.079 0.000 0.864 375 D N 1.799 122.300 120.400 0.167 0.000 2.201 375 D HA -0.046 4.595 4.640 0.002 0.000 0.209 375 D C 0.629 177.116 176.300 0.313 0.000 0.961 375 D CA 1.059 55.180 54.000 0.201 0.000 0.861 375 D CB 0.277 41.149 40.800 0.120 0.000 0.997 375 D HN 0.505 nan 8.370 nan 0.000 0.486 376 T N -3.666 111.009 114.554 0.202 0.000 2.940 376 T HA 0.226 4.577 4.350 0.002 0.000 0.288 376 T C 0.726 175.317 174.700 -0.182 0.000 1.045 376 T CA -0.822 61.366 62.100 0.147 0.000 1.018 376 T CB 0.878 69.792 68.868 0.077 0.000 1.151 376 T HN -0.034 nan 8.240 nan 0.000 0.529 377 F N 0.617 120.233 119.950 -0.557 0.000 2.216 377 F HA 0.033 4.561 4.527 0.001 0.000 0.300 377 F C 2.381 177.952 175.800 -0.381 0.000 1.085 377 F CA 1.799 59.315 58.000 -0.806 0.000 1.326 377 F CB -0.193 38.501 39.000 -0.511 0.000 1.027 377 F HN 0.909 nan 8.300 nan 0.000 0.497 378 E N -0.044 120.065 120.200 -0.151 0.000 2.077 378 E HA -0.231 4.120 4.350 0.002 0.000 0.193 378 E C 1.729 178.194 176.600 -0.225 0.000 0.989 378 E CA 1.661 57.963 56.400 -0.164 0.000 0.800 378 E CB -0.176 29.490 29.700 -0.057 0.000 0.746 378 E HN 0.376 nan 8.360 nan 0.000 0.452 379 D N 0.381 120.677 120.400 -0.174 0.000 2.117 379 D HA -0.146 4.495 4.640 0.002 0.000 0.197 379 D C 1.861 178.030 176.300 -0.219 0.000 0.987 379 D CA 1.275 55.189 54.000 -0.143 0.000 0.829 379 D CB -0.335 40.432 40.800 -0.056 0.000 0.961 379 D HN 0.305 nan 8.370 nan 0.000 0.460 380 A N 0.810 123.437 122.820 -0.322 0.000 1.940 380 A HA -0.145 4.176 4.320 0.002 0.000 0.219 380 A C 2.551 179.854 177.584 -0.469 0.000 1.176 380 A CA 1.199 53.007 52.037 -0.382 0.000 0.631 380 A CB -0.727 17.968 19.000 -0.508 0.000 0.814 380 A HN 0.153 nan 8.150 nan 0.000 0.446 381 V N 0.854 120.426 119.914 -0.570 0.000 2.358 381 V HA -0.221 3.900 4.120 0.002 0.000 0.246 381 V C 2.255 178.162 176.094 -0.312 0.000 1.047 381 V CA 2.023 64.036 62.300 -0.479 0.000 1.035 381 V CB -0.825 30.710 31.823 -0.479 0.000 0.658 381 V HN 0.566 nan 8.190 nan 0.000 0.452 382 N N 0.016 118.563 118.700 -0.255 0.000 2.216 382 N HA 0.001 4.742 4.740 0.002 0.000 0.183 382 N C 1.799 177.205 175.510 -0.174 0.000 1.017 382 N CA 1.405 54.345 53.050 -0.182 0.000 0.861 382 N CB -0.069 38.334 38.487 -0.140 0.000 0.986 382 N HN 0.421 nan 8.380 nan 0.000 0.428 383 I N 0.258 120.711 120.570 -0.194 0.000 2.277 383 I HA -0.165 4.006 4.170 0.002 0.000 0.243 383 I C 1.511 177.482 176.117 -0.243 0.000 1.094 383 I CA 0.705 61.894 61.300 -0.185 0.000 1.393 383 I CB 0.021 37.920 38.000 -0.168 0.000 1.078 383 I HN 0.001 nan 8.210 nan 0.000 0.417 384 L N 0.416 121.437 121.223 -0.337 0.000 2.270 384 L HA 0.036 4.377 4.340 0.002 0.000 0.210 384 L C 0.831 177.523 176.870 -0.297 0.000 1.104 384 L CA 0.848 55.427 54.840 -0.434 0.000 0.804 384 L CB -0.752 40.917 42.059 -0.650 0.000 0.937 384 L HN 0.158 nan 8.230 nan 0.000 0.450 385 K N -0.106 120.144 120.400 -0.249 0.000 3.257 385 K HA -0.155 4.166 4.320 0.002 0.000 0.270 385 K C -2.161 174.340 176.600 -0.164 0.000 0.984 385 K CA 0.075 56.251 56.287 -0.186 0.000 0.739 385 K CB -1.450 30.969 32.500 -0.136 0.000 1.351 385 K HN 0.299 nan 8.250 nan 0.000 0.463 386 P HA -0.014 nan 4.420 nan 0.000 0.273 386 P C 0.434 177.656 177.300 -0.129 0.000 1.250 386 P CA -0.005 63.011 63.100 -0.140 0.000 0.793 386 P CB 1.067 32.673 31.700 -0.157 0.000 1.011 387 S N -1.818 113.816 115.700 -0.110 0.000 2.512 387 S HA 0.171 4.642 4.470 0.002 0.000 0.216 387 S C 0.417 174.911 174.600 -0.176 0.000 1.006 387 S CA 0.020 58.146 58.200 -0.123 0.000 0.915 387 S CB -0.227 62.918 63.200 -0.092 0.000 0.824 387 S HN 0.500 nan 8.310 nan 0.000 0.497 388 T N 3.051 117.490 114.554 -0.193 0.000 2.971 388 T HA 0.622 4.973 4.350 0.002 0.000 0.304 388 T C -0.883 173.679 174.700 -0.231 0.000 1.038 388 T CA -0.696 61.250 62.100 -0.256 0.000 1.007 388 T CB 1.657 70.325 68.868 -0.333 0.000 1.055 388 T HN 0.442 nan 8.240 nan 0.000 0.451 389 I N 0.689 121.130 120.570 -0.216 0.000 2.545 389 I HA 0.749 4.920 4.170 0.002 0.000 0.292 389 I C -1.207 174.903 176.117 -0.011 0.000 1.040 389 I CA -1.249 59.989 61.300 -0.103 0.000 1.068 389 I CB 1.773 39.679 38.000 -0.157 0.000 1.251 389 I HN 0.537 nan 8.210 nan 0.000 0.424 390 I N 4.739 125.333 120.570 0.040 0.000 2.447 390 I HA 0.499 4.670 4.170 0.002 0.000 0.287 390 I C 0.305 176.617 176.117 0.325 0.000 1.023 390 I CA -0.582 60.794 61.300 0.127 0.000 1.083 390 I CB 2.101 39.966 38.000 -0.226 0.000 1.245 390 I HN 0.840 nan 8.210 nan 0.000 0.434 391 G N 5.159 114.126 108.800 0.279 0.000 2.347 391 G HA2 0.525 4.486 3.960 0.002 0.000 0.314 391 G HA3 0.525 4.486 3.960 0.002 0.000 0.314 391 G C -0.083 174.817 174.900 0.001 0.000 1.126 391 G CA -0.317 44.745 45.100 -0.063 0.000 0.929 391 G HN 0.543 nan 8.290 nan 0.000 0.441 392 V N 0.117 120.064 119.914 0.056 0.000 2.719 392 V HA 0.615 4.736 4.120 0.002 0.000 0.330 392 V C 0.745 176.856 176.094 0.028 0.000 1.224 392 V CA 0.053 62.391 62.300 0.064 0.000 1.314 392 V CB 0.196 32.107 31.823 0.145 0.000 1.416 392 V HN 0.774 nan 8.190 nan 0.000 0.651 393 A N 0.426 123.225 122.820 -0.036 0.000 2.229 393 A HA 0.617 4.938 4.320 0.002 0.000 0.211 393 A C 2.032 179.591 177.584 -0.042 0.000 1.193 393 A CA 0.662 52.679 52.037 -0.033 0.000 0.879 393 A CB -0.176 18.787 19.000 -0.062 0.000 0.911 393 A HN 1.984 nan 8.150 nan 0.000 0.492 394 G N -0.930 107.836 108.800 -0.057 0.000 2.321 394 G HA2 -0.057 3.904 3.960 0.002 0.000 0.287 394 G HA3 -0.057 3.904 3.960 0.002 0.000 0.287 394 G C 0.732 175.602 174.900 -0.050 0.000 1.018 394 G CA 0.636 45.706 45.100 -0.049 0.000 0.855 394 G HN 1.545 nan 8.290 nan 0.000 0.507 395 A N -0.987 121.794 122.820 -0.065 0.000 2.470 395 A HA 0.742 5.063 4.320 0.002 0.000 0.251 395 A C 1.706 179.259 177.584 -0.052 0.000 1.245 395 A CA 1.316 53.321 52.037 -0.053 0.000 0.932 395 A CB 0.161 19.130 19.000 -0.051 0.000 1.037 395 A HN 2.546 nan 8.150 nan 0.000 0.522 396 G N -0.268 108.496 108.800 -0.060 0.000 2.466 396 G HA2 -0.087 3.874 3.960 0.002 0.000 0.316 396 G HA3 -0.087 3.874 3.960 0.002 0.000 0.316 396 G C -0.527 174.335 174.900 -0.063 0.000 1.270 396 G CA -0.906 44.169 45.100 -0.043 0.000 0.982 396 G HN 0.200 nan 8.290 nan 0.000 0.506 397 R N 0.943 121.426 120.500 -0.027 0.000 4.874 397 R HA 0.141 4.482 4.340 0.002 0.000 0.173 397 R C 1.728 178.021 176.300 -0.011 0.000 2.034 397 R CA -0.023 56.068 56.100 -0.015 0.000 1.630 397 R CB -1.159 29.151 30.300 0.017 0.000 1.372 397 R HN 0.479 nan 8.270 nan 0.000 0.843 398 L N -0.323 120.855 121.223 -0.075 0.000 2.395 398 L HA 0.061 4.402 4.340 0.002 0.000 0.218 398 L C 0.922 177.885 176.870 0.155 0.000 1.130 398 L CA 0.770 55.593 54.840 -0.029 0.000 0.826 398 L CB -0.110 41.865 42.059 -0.141 0.000 0.941 398 L HN 0.269 nan 8.230 nan 0.000 0.451 399 F N 1.711 121.629 119.950 -0.053 0.000 2.605 399 F HA 0.067 4.595 4.527 0.001 0.000 0.352 399 F C 1.366 177.167 175.800 0.002 0.000 1.236 399 F CA -1.001 56.995 58.000 -0.006 0.000 1.267 399 F CB 0.165 39.175 39.000 0.017 0.000 1.632 399 F HN 0.074 nan 8.300 nan 0.000 0.639 400 T N -0.607 114.059 114.554 0.186 0.000 2.748 400 T HA 0.073 4.424 4.350 0.002 0.000 0.304 400 T C -1.699 173.030 174.700 0.049 0.000 1.041 400 T CA -1.448 60.707 62.100 0.091 0.000 1.033 400 T CB 1.240 70.150 68.868 0.070 0.000 0.995 400 T HN 0.121 nan 8.240 nan 0.000 0.536 401 P HA -0.094 nan 4.420 nan 0.000 0.216 401 P C 1.211 178.500 177.300 -0.019 0.000 1.153 401 P CA 1.099 64.193 63.100 -0.011 0.000 0.858 401 P CB -0.008 31.684 31.700 -0.013 0.000 0.789 402 D N -1.030 119.364 120.400 -0.009 0.000 2.117 402 D HA -0.099 4.542 4.640 0.002 0.000 0.197 402 D C 2.051 178.329 176.300 -0.036 0.000 0.987 402 D CA 0.990 54.978 54.000 -0.022 0.000 0.829 402 D CB -0.696 40.096 40.800 -0.013 0.000 0.961 402 D HN -0.025 nan 8.370 nan 0.000 0.460 403 V N 1.509 121.416 119.914 -0.012 0.000 2.287 403 V HA -0.233 3.888 4.120 0.002 0.000 0.248 403 V C 2.565 178.603 176.094 -0.093 0.000 1.053 403 V CA 1.215 63.495 62.300 -0.034 0.000 1.027 403 V CB -0.362 31.502 31.823 0.068 0.000 0.646 403 V HN 0.183 nan 8.190 nan 0.000 0.447 404 I N -0.629 119.896 120.570 -0.075 0.000 2.226 404 I HA -0.244 3.927 4.170 0.002 0.000 0.245 404 I C 2.742 178.797 176.117 -0.103 0.000 1.100 404 I CA 1.527 62.763 61.300 -0.106 0.000 1.374 404 I CB -0.493 37.454 38.000 -0.089 0.000 1.057 404 I HN 0.233 nan 8.210 nan 0.000 0.413 405 R N 1.084 121.536 120.500 -0.080 0.000 2.081 405 R HA -0.018 4.323 4.340 0.002 0.000 0.235 405 R C 1.409 177.659 176.300 -0.083 0.000 1.131 405 R CA 0.916 56.972 56.100 -0.074 0.000 0.960 405 R CB -0.445 29.821 30.300 -0.056 0.000 0.856 405 R HN 0.326 nan 8.270 nan 0.000 0.436 409 S N 0.326 115.984 115.700 -0.070 0.000 2.425 409 S HA 0.136 4.607 4.470 0.002 0.000 0.225 409 S C 1.716 176.279 174.600 -0.062 0.000 1.024 409 S CA 1.262 59.427 58.200 -0.060 0.000 0.951 409 S CB -0.519 62.645 63.200 -0.059 0.000 0.796 409 S HN 0.452 nan 8.310 nan 0.000 0.498 410 I N 1.577 122.101 120.570 -0.077 0.000 2.584 410 I HA 0.104 4.275 4.170 0.002 0.000 0.255 410 I C 0.280 176.355 176.117 -0.068 0.000 1.145 410 I CA 0.388 61.640 61.300 -0.079 0.000 1.462 410 I CB -0.145 37.793 38.000 -0.103 0.000 1.102 410 I HN 0.278 nan 8.210 nan 0.000 0.433 411 N N 0.513 119.171 118.700 -0.071 0.000 2.240 411 N HA 0.103 4.844 4.740 0.002 0.000 0.302 411 N C 0.467 175.948 175.510 -0.048 0.000 1.106 411 N CA -0.272 52.742 53.050 -0.060 0.000 0.778 411 N CB 2.416 40.857 38.487 -0.076 0.000 1.431 411 N HN -0.087 nan 8.380 nan 0.000 0.479 412 E N 1.194 121.375 120.200 -0.032 0.000 2.046 412 E HA -0.030 4.321 4.350 0.002 0.000 0.190 412 E C -0.258 176.329 176.600 -0.021 0.000 0.982 412 E CA 1.561 57.948 56.400 -0.021 0.000 0.800 412 E CB 0.366 30.061 29.700 -0.008 0.000 0.756 412 E HN 0.300 nan 8.360 nan 0.000 0.449 413 R N 1.491 121.977 120.500 -0.024 0.000 2.564 413 R HA 0.330 4.671 4.340 0.002 0.000 0.282 413 R C -2.448 173.823 176.300 -0.048 0.000 1.573 413 R CA -2.280 53.807 56.100 -0.022 0.000 1.588 413 R CB 0.646 30.945 30.300 -0.001 0.000 1.154 413 R HN 0.257 nan 8.270 nan 0.000 0.606 414 P HA 0.052 nan 4.420 nan 0.000 0.268 414 P C -0.012 177.234 177.300 -0.089 0.000 1.204 414 P CA -0.132 62.911 63.100 -0.094 0.000 0.768 414 P CB 1.213 32.849 31.700 -0.107 0.000 0.842 415 V N 5.543 125.376 119.914 -0.135 0.000 2.406 415 V HA 0.287 4.408 4.120 0.002 0.000 0.272 415 V C 0.672 176.686 176.094 -0.132 0.000 1.043 415 V CA -0.225 61.983 62.300 -0.154 0.000 0.915 415 V CB 0.501 32.132 31.823 -0.320 0.000 0.988 415 V HN 0.390 nan 8.190 nan 0.000 0.466 416 I N 5.757 126.366 120.570 0.065 0.000 2.439 416 I HA 0.421 4.592 4.170 0.002 0.000 0.283 416 I C -1.216 175.204 176.117 0.505 0.000 1.023 416 I CA -0.245 61.177 61.300 0.202 0.000 1.100 416 I CB 1.515 39.651 38.000 0.227 0.000 1.238 416 I HN 0.353 nan 8.210 nan 0.000 0.445 417 F N 4.748 124.755 119.950 0.095 0.000 2.375 417 F HA 0.540 5.068 4.527 0.001 0.000 0.361 417 F C 0.539 176.412 175.800 0.122 0.000 1.117 417 F CA -1.591 56.406 58.000 -0.005 0.000 1.037 417 F CB 1.830 40.833 39.000 0.006 0.000 1.192 417 F HN 0.421 nan 8.300 nan 0.000 0.452 418 A N 5.759 128.663 122.820 0.139 0.000 2.690 418 A HA 0.551 4.872 4.320 0.002 0.000 0.342 418 A C 0.399 177.986 177.584 0.005 0.000 1.410 418 A CA -0.300 51.790 52.037 0.089 0.000 0.958 418 A CB -0.281 18.870 19.000 0.252 0.000 1.153 418 A HN 0.817 nan 8.150 nan 0.000 0.497 419 L N 0.925 122.154 121.223 0.011 0.000 2.592 419 L HA 0.102 4.443 4.340 0.002 0.000 0.227 419 L C 0.759 177.623 176.870 -0.009 0.000 1.127 419 L CA 0.033 54.873 54.840 0.001 0.000 0.884 419 L CB -0.084 42.008 42.059 0.054 0.000 1.065 419 L HN 0.493 nan 8.230 nan 0.000 0.457 420 S N 1.003 116.684 115.700 -0.031 0.000 2.562 420 S HA 0.216 4.687 4.470 0.002 0.000 0.281 420 S C 0.131 174.704 174.600 -0.044 0.000 1.333 420 S CA -0.262 57.915 58.200 -0.039 0.000 1.052 420 S CB 0.491 63.651 63.200 -0.066 0.000 0.884 420 S HN 0.276 nan 8.310 nan 0.000 0.506 421 N N 2.553 121.219 118.700 -0.057 0.000 2.292 421 N HA 0.525 5.266 4.740 0.002 0.000 0.303 421 N C -2.716 172.747 175.510 -0.078 0.000 1.140 421 N CA -1.455 51.544 53.050 -0.086 0.000 0.788 421 N CB 1.813 40.225 38.487 -0.126 0.000 1.361 421 N HN 0.296 nan 8.380 nan 0.000 0.489 422 P HA 0.171 nan 4.420 nan 0.000 0.302 422 P C 0.511 177.759 177.300 -0.086 0.000 1.307 422 P CA -0.033 63.001 63.100 -0.110 0.000 0.754 422 P CB 0.438 32.075 31.700 -0.106 0.000 1.298 423 T N -0.015 114.472 114.554 -0.111 0.000 2.680 423 T HA -0.244 4.107 4.350 0.002 0.000 0.268 423 T C 1.910 176.617 174.700 0.011 0.000 1.033 423 T CA 2.517 64.564 62.100 -0.088 0.000 1.152 423 T CB -1.235 67.545 68.868 -0.145 0.000 0.859 423 T HN 0.536 nan 8.240 nan 0.000 0.452 424 A N 1.074 123.893 122.820 -0.002 0.000 2.019 424 A HA -0.099 4.222 4.320 0.002 0.000 0.219 424 A C 2.242 179.832 177.584 0.010 0.000 1.164 424 A CA 1.035 53.082 52.037 0.017 0.000 0.644 424 A CB -0.285 18.717 19.000 0.003 0.000 0.805 424 A HN 0.385 nan 8.150 nan 0.000 0.449 425 Q N -0.444 119.351 119.800 -0.009 0.000 2.360 425 Q HA 0.330 4.671 4.340 0.002 0.000 0.202 425 Q C 0.765 176.749 176.000 -0.027 0.000 0.915 425 Q CA 0.557 56.346 55.803 -0.023 0.000 0.943 425 Q CB -0.500 28.215 28.738 -0.037 0.000 1.064 425 Q HN 0.590 nan 8.270 nan 0.000 0.511 426 A N 1.186 124.015 122.820 0.015 0.000 2.520 426 A HA 0.022 4.343 4.320 0.002 0.000 0.235 426 A C 0.843 178.419 177.584 -0.013 0.000 1.065 426 A CA -0.040 52.023 52.037 0.043 0.000 0.764 426 A CB 0.407 19.532 19.000 0.208 0.000 1.002 426 A HN 0.058 nan 8.150 nan 0.000 0.502 427 E N -0.247 119.874 120.200 -0.131 0.000 2.204 427 E HA 0.016 4.367 4.350 0.002 0.000 0.194 427 E C 0.619 177.178 176.600 -0.068 0.000 0.989 427 E CA 1.585 57.795 56.400 -0.315 0.000 0.824 427 E CB -0.301 28.777 29.700 -1.036 0.000 0.756 427 E HN 0.914 nan 8.360 nan 0.000 0.477 428 C N -3.092 116.260 119.300 0.085 0.000 3.259 428 C HA 0.663 5.124 4.460 0.002 0.000 0.344 428 C C -0.029 174.987 174.990 0.044 0.000 1.401 428 C CA -0.652 58.422 59.018 0.094 0.000 1.219 428 C CB 1.003 28.827 27.740 0.141 0.000 1.521 428 C HN 0.246 nan 8.230 nan 0.000 0.455 429 T N -0.884 113.524 114.554 -0.242 0.000 2.936 429 T HA 0.688 5.039 4.350 0.002 0.000 0.282 429 T C 1.155 175.248 174.700 -1.011 0.000 1.003 429 T CA 0.169 61.769 62.100 -0.834 0.000 1.005 429 T CB 1.382 69.852 68.868 -0.664 0.000 1.097 429 T HN 2.097 nan 8.240 nan 0.000 0.532 430 A N 0.285 122.337 122.820 -1.280 0.000 1.898 430 A HA -0.037 4.284 4.320 0.002 0.000 0.216 430 A C 2.309 179.581 177.584 -0.521 0.000 1.181 430 A CA 1.131 52.620 52.037 -0.914 0.000 0.620 430 A CB -0.947 17.963 19.000 -0.150 0.000 0.819 430 A HN 0.901 nan 8.150 nan 0.000 0.442 431 E N 0.186 120.179 120.200 -0.345 0.000 2.049 431 E HA -0.235 4.116 4.350 0.002 0.000 0.198 431 E C 1.952 178.434 176.600 -0.198 0.000 1.007 431 E CA 1.786 58.090 56.400 -0.160 0.000 0.809 431 E CB -0.391 29.240 29.700 -0.114 0.000 0.749 431 E HN 0.786 nan 8.360 nan 0.000 0.450 432 E N 0.511 120.550 120.200 -0.269 0.000 2.077 432 E HA -0.163 4.188 4.350 0.002 0.000 0.193 432 E C 2.037 178.463 176.600 -0.290 0.000 0.989 432 E CA 1.031 57.298 56.400 -0.221 0.000 0.800 432 E CB -0.138 29.453 29.700 -0.182 0.000 0.746 432 E HN 0.223 nan 8.360 nan 0.000 0.452 433 A N 0.774 123.286 122.820 -0.513 0.000 1.845 433 A HA -0.202 4.119 4.320 0.002 0.000 0.215 433 A C 1.956 179.208 177.584 -0.553 0.000 1.195 433 A CA 1.453 53.111 52.037 -0.632 0.000 0.616 433 A CB -1.018 17.241 19.000 -1.235 0.000 0.832 433 A HN 0.295 nan 8.150 nan 0.000 0.443 434 Y N 0.336 120.396 120.300 -0.399 0.000 2.200 434 Y HA -0.157 4.394 4.550 0.002 0.000 0.290 434 Y C 3.042 178.780 175.900 -0.269 0.000 1.137 434 Y CA 1.612 59.472 58.100 -0.399 0.000 1.163 434 Y CB -0.671 37.528 38.460 -0.435 0.000 0.988 434 Y HN 0.275 nan 8.280 nan 0.000 0.518 435 T N 0.567 115.094 114.554 -0.045 0.000 2.674 435 T HA -0.160 4.191 4.350 0.002 0.000 0.265 435 T C 1.870 176.535 174.700 -0.058 0.000 1.039 435 T CA 1.339 63.420 62.100 -0.031 0.000 1.150 435 T CB -0.581 68.269 68.868 -0.029 0.000 0.864 435 T HN 0.220 nan 8.240 nan 0.000 0.427 436 L N 1.440 122.607 121.223 -0.093 0.000 2.362 436 L HA -0.015 4.326 4.340 0.002 0.000 0.219 436 L C 2.448 179.264 176.870 -0.090 0.000 1.134 436 L CA 1.166 55.955 54.840 -0.085 0.000 0.807 436 L CB -0.685 41.318 42.059 -0.093 0.000 0.927 436 L HN 0.445 nan 8.230 nan 0.000 0.447 437 T N -5.040 109.445 114.554 -0.114 0.000 3.092 437 T HA 0.141 4.492 4.350 0.002 0.000 0.258 437 T C 0.551 175.204 174.700 -0.078 0.000 1.031 437 T CA -0.343 61.693 62.100 -0.107 0.000 0.925 437 T CB 0.062 68.841 68.868 -0.147 0.000 1.036 437 T HN 0.334 nan 8.240 nan 0.000 0.544 438 E N 0.699 120.865 120.200 -0.056 0.000 2.476 438 E HA -0.203 4.148 4.350 0.002 0.000 0.251 438 E C 0.982 177.573 176.600 -0.015 0.000 1.130 438 E CA 0.359 56.751 56.400 -0.013 0.000 0.736 438 E CB -1.957 27.744 29.700 0.001 0.000 1.298 438 E HN 0.947 nan 8.360 nan 0.000 0.400 439 G N -0.118 108.599 108.800 -0.138 0.000 2.155 439 G HA2 -0.406 3.555 3.960 0.002 0.000 0.257 439 G HA3 -0.406 3.555 3.960 0.002 0.000 0.257 439 G C 0.692 175.473 174.900 -0.200 0.000 0.983 439 G CA 0.666 45.516 45.100 -0.417 0.000 0.676 439 G HN 0.410 nan 8.290 nan 0.000 0.528 440 R N -0.497 119.946 120.500 -0.095 0.000 2.300 440 R HA 0.212 4.553 4.340 0.002 0.000 0.199 440 R C 1.858 178.136 176.300 -0.036 0.000 0.920 440 R CA 0.684 56.767 56.100 -0.029 0.000 1.046 440 R CB -0.044 30.243 30.300 -0.021 0.000 0.984 440 R HN 0.764 nan 8.270 nan 0.000 0.493 441 C N -0.206 119.039 119.300 -0.091 0.000 2.443 441 C HA 0.542 5.003 4.460 0.002 0.000 0.369 441 C C 0.420 175.423 174.990 0.021 0.000 1.241 441 C CA -1.274 57.697 59.018 -0.079 0.000 2.413 441 C CB 0.109 27.742 27.740 -0.179 0.000 2.451 441 C HN 0.185 nan 8.230 nan 0.000 0.595 442 L N 2.694 123.962 121.223 0.074 0.000 2.277 442 L HA 0.467 4.808 4.340 0.002 0.000 0.284 442 L C -0.330 176.702 176.870 0.270 0.000 1.028 442 L CA -0.029 54.919 54.840 0.179 0.000 0.835 442 L CB 0.417 42.554 42.059 0.130 0.000 1.215 442 L HN 0.737 nan 8.230 nan 0.000 0.425 443 F N 3.280 123.276 119.950 0.077 0.000 2.507 443 F HA 0.834 5.363 4.527 0.002 0.000 0.327 443 F C -0.209 175.657 175.800 0.110 0.000 1.068 443 F CA -0.558 57.469 58.000 0.045 0.000 0.965 443 F CB 1.758 40.566 39.000 -0.321 0.000 1.192 443 F HN 0.425 nan 8.300 nan 0.000 0.476 444 A N 2.635 124.895 122.820 -0.934 0.000 2.589 444 A HA 0.692 5.013 4.320 0.002 0.000 0.296 444 A C -1.445 175.511 177.584 -1.046 0.000 1.062 444 A CA -0.190 51.356 52.037 -0.818 0.000 0.686 444 A CB 1.194 19.621 19.000 -0.955 0.000 1.282 444 A HN 1.096 nan 8.150 nan 0.000 0.404 445 S N 0.049 115.438 115.700 -0.519 0.000 2.595 445 S HA 0.721 5.192 4.470 0.002 0.000 0.281 445 S C 0.845 175.376 174.600 -0.116 0.000 1.117 445 S CA -0.065 57.995 58.200 -0.233 0.000 0.873 445 S CB 1.438 64.755 63.200 0.195 0.000 1.108 445 S HN 1.807 nan 8.310 nan 0.000 0.477 446 G N 0.730 109.491 108.800 -0.064 0.000 2.394 446 G HA2 0.194 4.155 3.960 0.002 0.000 0.215 446 G HA3 0.194 4.155 3.960 0.002 0.000 0.215 446 G C 0.342 175.194 174.900 -0.081 0.000 1.165 446 G CA 0.281 45.344 45.100 -0.062 0.000 0.784 446 G HN 0.698 nan 8.290 nan 0.000 0.535 447 S N 1.205 116.832 115.700 -0.122 0.000 2.608 447 S HA 0.533 5.004 4.470 0.002 0.000 0.291 447 S C -2.546 171.876 174.600 -0.296 0.000 1.146 447 S CA -1.016 57.055 58.200 -0.216 0.000 1.043 447 S CB 2.335 65.371 63.200 -0.274 0.000 1.037 447 S HN 0.085 nan 8.310 nan 0.000 0.520 448 P HA 0.272 nan 4.420 nan 0.000 0.268 448 P C -1.258 175.827 177.300 -0.358 0.000 1.205 448 P CA 0.085 63.080 63.100 -0.175 0.000 0.771 448 P CB 0.158 31.825 31.700 -0.056 0.000 0.858 449 F N 0.439 120.475 119.950 0.143 0.000 2.578 449 F HA 0.479 5.007 4.527 0.002 0.000 0.311 449 F C 1.150 177.039 175.800 0.148 0.000 1.094 449 F CA -0.697 57.395 58.000 0.154 0.000 0.923 449 F CB 2.169 41.300 39.000 0.218 0.000 1.230 449 F HN 0.319 nan 8.300 nan 0.000 0.450 450 G N 1.593 110.589 108.800 0.326 0.000 2.588 450 G HA2 0.508 4.469 3.960 0.002 0.000 0.278 450 G HA3 0.508 4.469 3.960 0.002 0.000 0.278 450 G C -2.781 172.243 174.900 0.207 0.000 1.307 450 G CA -1.348 43.881 45.100 0.215 0.000 1.016 450 G HN 0.298 nan 8.290 nan 0.000 0.503 451 P HA 0.282 nan 4.420 nan 0.000 0.269 451 P C -0.606 176.748 177.300 0.090 0.000 1.215 451 P CA -0.307 62.856 63.100 0.104 0.000 0.780 451 P CB 1.139 32.873 31.700 0.058 0.000 0.898 452 V N 2.982 122.935 119.914 0.066 0.000 2.459 452 V HA 0.371 4.492 4.120 0.002 0.000 0.295 452 V C 0.139 176.269 176.094 0.061 0.000 1.029 452 V CA -0.444 61.902 62.300 0.076 0.000 0.874 452 V CB 1.438 33.333 31.823 0.120 0.000 0.985 452 V HN 0.428 nan 8.190 nan 0.000 0.438 453 K N 5.209 125.642 120.400 0.054 0.000 2.394 453 K HA 0.611 4.931 4.320 0.002 0.000 0.260 453 K C -0.944 175.693 176.600 0.062 0.000 0.967 453 K CA -0.597 55.708 56.287 0.029 0.000 0.855 453 K CB 1.122 33.624 32.500 0.004 0.000 1.101 453 K HN 0.610 nan 8.250 nan 0.000 0.433 454 L N 2.900 124.179 121.223 0.093 0.000 2.453 454 L HA 0.132 4.473 4.340 0.002 0.000 0.261 454 L C 2.057 178.959 176.870 0.052 0.000 1.179 454 L CA -0.283 54.617 54.840 0.100 0.000 0.813 454 L CB 1.146 43.307 42.059 0.170 0.000 1.110 454 L HN 0.885 nan 8.230 nan 0.000 0.466 455 T N -2.455 112.125 114.554 0.044 0.000 2.737 455 T HA -0.227 4.124 4.350 0.002 0.000 0.269 455 T C 1.054 175.767 174.700 0.023 0.000 1.040 455 T CA 1.484 63.600 62.100 0.027 0.000 1.142 455 T CB -0.598 68.284 68.868 0.023 0.000 0.861 455 T HN 0.803 nan 8.240 nan 0.000 0.456 456 D N 1.031 121.449 120.400 0.032 0.000 2.378 456 D HA 0.263 4.904 4.640 0.002 0.000 0.227 456 D C 1.662 177.965 176.300 0.006 0.000 1.012 456 D CA 0.662 54.676 54.000 0.023 0.000 0.905 456 D CB -0.894 39.927 40.800 0.035 0.000 0.895 456 D HN 0.663 nan 8.370 nan 0.000 0.532 457 G N -0.155 108.645 108.800 0.001 0.000 2.225 457 G HA2 -0.359 3.602 3.960 0.002 0.000 0.254 457 G HA3 -0.359 3.602 3.960 0.002 0.000 0.254 457 G C 0.383 175.244 174.900 -0.065 0.000 0.988 457 G CA -0.049 45.036 45.100 -0.025 0.000 0.625 457 G HN 0.479 nan 8.290 nan 0.000 0.527 458 R N -0.156 120.298 120.500 -0.076 0.000 2.590 458 R HA 0.477 4.818 4.340 0.002 0.000 0.274 458 R C -0.119 175.982 176.300 -0.331 0.000 1.061 458 R CA 0.072 56.036 56.100 -0.227 0.000 1.081 458 R CB 1.176 31.345 30.300 -0.218 0.000 0.984 458 R HN 0.113 nan 8.270 nan 0.000 0.448 459 V N 4.468 124.072 119.914 -0.517 0.000 2.444 459 V HA 0.377 4.498 4.120 0.002 0.000 0.294 459 V C -0.888 174.790 176.094 -0.694 0.000 1.022 459 V CA -0.603 61.441 62.300 -0.427 0.000 0.850 459 V CB 1.121 32.810 31.823 -0.224 0.000 0.992 459 V HN 0.504 nan 8.190 nan 0.000 0.426 460 F N 1.766 121.547 119.950 -0.281 0.000 2.444 460 F HA 0.548 5.076 4.527 0.002 0.000 0.342 460 F C 0.669 176.291 175.800 -0.297 0.000 1.121 460 F CA -0.535 57.191 58.000 -0.457 0.000 0.997 460 F CB 2.117 40.391 39.000 -1.211 0.000 1.130 460 F HN 0.292 nan 8.300 nan 0.000 0.454 461 T N 5.383 119.950 114.554 0.023 0.000 2.874 461 T HA 0.288 4.639 4.350 0.002 0.000 0.321 461 T C -2.575 172.261 174.700 0.226 0.000 1.075 461 T CA -1.460 60.706 62.100 0.110 0.000 0.966 461 T CB 0.688 69.605 68.868 0.081 0.000 1.001 461 T HN 0.224 nan 8.240 nan 0.000 0.476 462 P HA 0.266 nan 4.420 nan 0.000 0.271 462 P C 0.246 177.743 177.300 0.330 0.000 1.218 462 P CA -0.152 63.233 63.100 0.474 0.000 0.780 462 P CB 0.894 33.011 31.700 0.694 0.000 0.901 463 G N 1.664 110.634 108.800 0.283 0.000 2.462 463 G HA2 0.296 4.257 3.960 0.002 0.000 0.319 463 G HA3 0.296 4.257 3.960 0.002 0.000 0.319 463 G C -0.964 174.030 174.900 0.157 0.000 1.171 463 G CA -0.501 44.755 45.100 0.259 0.000 0.920 463 G HN 0.559 nan 8.290 nan 0.000 0.499 464 Q N 0.404 120.255 119.800 0.085 0.000 2.431 464 Q HA 0.410 4.751 4.340 0.002 0.000 0.249 464 Q C 0.389 176.192 176.000 -0.327 0.000 1.025 464 Q CA -0.660 55.127 55.803 -0.027 0.000 0.835 464 Q CB 0.795 29.590 28.738 0.095 0.000 1.207 464 Q HN 0.594 nan 8.270 nan 0.000 0.490 465 G N 4.303 112.847 108.800 -0.428 0.000 2.916 465 G HA2 0.005 3.966 3.960 0.002 0.000 0.280 465 G HA3 0.005 3.966 3.960 0.002 0.000 0.280 465 G C -0.331 174.423 174.900 -0.243 0.000 0.758 465 G CA -0.184 44.554 45.100 -0.605 0.000 1.993 465 G HN 0.520 nan 8.290 nan 0.000 0.564 466 N N 1.368 119.994 118.700 -0.123 0.000 2.269 466 N HA 0.041 4.782 4.740 0.002 0.000 0.304 466 N C 0.991 176.592 175.510 0.152 0.000 1.072 466 N CA -0.683 52.413 53.050 0.077 0.000 0.802 466 N CB 1.397 39.980 38.487 0.161 0.000 1.348 466 N HN 0.258 nan 8.380 nan 0.000 0.484 467 N N 2.123 120.957 118.700 0.225 0.000 2.635 467 N HA -0.134 4.607 4.740 0.002 0.000 0.191 467 N C 1.376 176.965 175.510 0.130 0.000 1.155 467 N CA 0.493 53.705 53.050 0.270 0.000 0.927 467 N CB -0.228 38.503 38.487 0.406 0.000 0.976 467 N HN 0.275 nan 8.380 nan 0.000 0.448 468 V N -0.405 119.534 119.914 0.041 0.000 2.720 468 V HA -0.204 3.917 4.120 0.002 0.000 0.256 468 V C 1.027 176.779 176.094 -0.569 0.000 1.082 468 V CA 1.378 63.376 62.300 -0.504 0.000 1.101 468 V CB -0.776 30.829 31.823 -0.363 0.000 0.693 468 V HN 0.318 nan 8.190 nan 0.000 0.479 469 Y N -0.965 119.161 120.300 -0.290 0.000 2.616 469 Y HA 0.106 4.657 4.550 0.001 0.000 0.296 469 Y C 1.853 177.634 175.900 -0.199 0.000 1.154 469 Y CA 1.393 59.358 58.100 -0.224 0.000 1.325 469 Y CB 0.226 38.585 38.460 -0.168 0.000 1.007 469 Y HN 0.285 nan 8.280 nan 0.000 0.542 470 I N -2.550 117.970 120.570 -0.083 0.000 3.739 470 I HA -0.104 4.067 4.170 0.002 0.000 0.272 470 I C 1.760 177.851 176.117 -0.044 0.000 1.167 470 I CA 0.060 61.351 61.300 -0.015 0.000 1.386 470 I CB -0.240 37.848 38.000 0.147 0.000 1.490 470 I HN 0.041 nan 8.210 nan 0.000 0.452 471 F N 1.637 121.665 119.950 0.131 0.000 2.202 471 F HA 0.001 4.529 4.527 0.001 0.000 0.301 471 F C -1.011 174.724 175.800 -0.107 0.000 1.082 471 F CA 0.673 58.755 58.000 0.136 0.000 1.313 471 F CB -2.850 36.364 39.000 0.357 0.000 1.024 471 F HN 0.057 nan 8.300 nan 0.000 0.495 472 P HA -0.014 nan 4.420 nan 0.000 0.213 472 P C 2.153 179.302 177.300 -0.251 0.000 1.170 472 P CA 2.320 65.228 63.100 -0.320 0.000 0.893 472 P CB -0.440 31.043 31.700 -0.362 0.000 0.784 473 G N -0.398 108.285 108.800 -0.195 0.000 2.422 473 G HA2 -0.211 3.750 3.960 0.002 0.000 0.218 473 G HA3 -0.211 3.750 3.960 0.002 0.000 0.218 473 G C 1.647 176.462 174.900 -0.141 0.000 1.146 473 G CA 0.654 45.671 45.100 -0.138 0.000 0.769 473 G HN 0.139 nan 8.290 nan 0.000 0.547 474 V N 1.448 121.265 119.914 -0.162 0.000 2.343 474 V HA -0.115 4.006 4.120 0.002 0.000 0.247 474 V C 3.315 179.290 176.094 -0.198 0.000 1.051 474 V CA 1.995 64.158 62.300 -0.229 0.000 1.036 474 V CB -0.754 30.859 31.823 -0.349 0.000 0.654 474 V HN 0.473 nan 8.190 nan 0.000 0.451 475 A N -0.134 122.585 122.820 -0.169 0.000 1.902 475 A HA -0.208 4.113 4.320 0.002 0.000 0.217 475 A C 2.167 179.687 177.584 -0.106 0.000 1.181 475 A CA 2.118 54.076 52.037 -0.132 0.000 0.623 475 A CB -0.621 18.150 19.000 -0.383 0.000 0.818 475 A HN 0.457 nan 8.150 nan 0.000 0.443 476 L N -0.131 121.008 121.223 -0.140 0.000 2.012 476 L HA -0.117 4.224 4.340 0.002 0.000 0.210 476 L C 2.652 179.500 176.870 -0.036 0.000 1.073 476 L CA 2.406 57.199 54.840 -0.079 0.000 0.748 476 L CB -0.822 41.186 42.059 -0.086 0.000 0.891 476 L HN 0.345 nan 8.230 nan 0.000 0.431 477 A N -1.192 121.601 122.820 -0.045 0.000 1.902 477 A HA -0.138 4.183 4.320 0.002 0.000 0.217 477 A C 2.257 179.838 177.584 -0.005 0.000 1.181 477 A CA 1.980 54.012 52.037 -0.008 0.000 0.623 477 A CB -1.135 17.847 19.000 -0.030 0.000 0.818 477 A HN 0.321 nan 8.150 nan 0.000 0.443 478 V N 0.206 120.099 119.914 -0.034 0.000 2.407 478 V HA -0.261 3.860 4.120 0.002 0.000 0.248 478 V C 2.403 178.516 176.094 0.032 0.000 1.055 478 V CA 1.981 64.275 62.300 -0.010 0.000 1.049 478 V CB -0.652 31.163 31.823 -0.013 0.000 0.662 478 V HN 0.560 nan 8.190 nan 0.000 0.455 479 I N -0.556 120.038 120.570 0.039 0.000 2.163 479 I HA -0.220 3.951 4.170 0.002 0.000 0.240 479 I C 2.317 178.475 176.117 0.069 0.000 1.081 479 I CA 1.524 62.859 61.300 0.058 0.000 1.353 479 I CB -0.313 37.720 38.000 0.055 0.000 1.054 479 I HN 0.237 nan 8.210 nan 0.000 0.407 480 L N 0.002 121.268 121.223 0.072 0.000 2.079 480 L HA -0.243 4.098 4.340 0.002 0.000 0.210 480 L C 2.297 179.299 176.870 0.220 0.000 1.081 480 L CA 1.089 56.010 54.840 0.135 0.000 0.752 480 L CB -0.630 41.503 42.059 0.123 0.000 0.896 480 L HN 0.412 nan 8.230 nan 0.000 0.433 481 C N -0.184 119.194 119.300 0.129 0.000 2.626 481 C HA 0.095 4.556 4.460 0.002 0.000 0.266 481 C C 1.126 176.141 174.990 0.041 0.000 1.317 481 C CA -0.310 58.722 59.018 0.024 0.000 1.716 481 C CB -2.003 25.634 27.740 -0.172 0.000 1.819 481 C HN 0.629 nan 8.230 nan 0.000 0.578 482 N N 0.269 119.026 118.700 0.094 0.000 2.721 482 N HA -0.149 4.592 4.740 0.002 0.000 0.249 482 N C -0.390 175.202 175.510 0.137 0.000 1.072 482 N CA 0.249 53.368 53.050 0.116 0.000 0.710 482 N CB -0.977 37.608 38.487 0.164 0.000 0.993 482 N HN 0.490 nan 8.380 nan 0.000 0.547 483 T N 0.002 114.612 114.554 0.093 0.000 2.940 483 T HA 0.058 4.409 4.350 0.002 0.000 0.309 483 T C 1.539 176.262 174.700 0.039 0.000 1.056 483 T CA 0.121 62.288 62.100 0.111 0.000 1.137 483 T CB 1.042 69.941 68.868 0.052 0.000 0.976 483 T HN 0.221 nan 8.240 nan 0.000 0.547 484 R N 1.064 121.547 120.500 -0.029 0.000 2.156 484 R HA 0.143 4.484 4.340 0.002 0.000 0.207 484 R C 0.090 176.042 176.300 -0.580 0.000 1.040 484 R CA 0.599 56.482 56.100 -0.361 0.000 1.013 484 R CB 0.252 30.210 30.300 -0.569 0.000 0.931 484 R HN 0.693 nan 8.270 nan 0.000 0.465 485 H N -0.975 118.166 119.070 0.117 0.000 2.996 485 H HA 0.395 4.951 4.556 -0.000 0.000 0.368 485 H C -1.163 174.249 175.328 0.139 0.000 1.185 485 H CA -0.771 55.356 56.048 0.132 0.000 1.160 485 H CB 2.229 32.059 29.762 0.112 0.000 1.820 485 H HN -0.119 nan 8.280 nan 0.000 0.547 486 I N 2.463 123.207 120.570 0.290 0.000 2.330 486 I HA 0.268 4.439 4.170 0.002 0.000 0.289 486 I C 0.148 176.419 176.117 0.257 0.000 1.001 486 I CA -0.586 60.845 61.300 0.218 0.000 1.193 486 I CB 1.298 39.419 38.000 0.202 0.000 1.345 486 I HN 0.561 nan 8.210 nan 0.000 0.461 487 S N 2.714 118.542 115.700 0.214 0.000 2.672 487 S HA 0.272 4.743 4.470 0.002 0.000 0.276 487 S C 0.535 175.306 174.600 0.284 0.000 1.207 487 S CA -0.709 57.626 58.200 0.224 0.000 1.002 487 S CB 1.725 65.040 63.200 0.193 0.000 0.998 487 S HN 0.538 nan 8.310 nan 0.000 0.542 488 D N 1.329 121.895 120.400 0.276 0.000 2.178 488 D HA -0.081 4.560 4.640 0.002 0.000 0.202 488 D C 2.220 178.681 176.300 0.268 0.000 0.974 488 D CA 1.652 55.849 54.000 0.329 0.000 0.841 488 D CB -0.605 40.324 40.800 0.214 0.000 0.953 488 D HN 0.713 nan 8.370 nan 0.000 0.478 489 S N -0.024 115.780 115.700 0.174 0.000 2.419 489 S HA -0.139 4.332 4.470 0.002 0.000 0.235 489 S C 2.200 176.721 174.600 -0.131 0.000 1.019 489 S CA 0.734 58.985 58.200 0.085 0.000 0.982 489 S CB -0.673 62.640 63.200 0.188 0.000 0.789 489 S HN 0.094 nan 8.310 nan 0.000 0.490 490 V N 0.915 120.752 119.914 -0.127 0.000 2.343 490 V HA -0.123 3.998 4.120 0.002 0.000 0.247 490 V C 2.160 177.988 176.094 -0.443 0.000 1.051 490 V CA 1.861 63.922 62.300 -0.398 0.000 1.036 490 V CB -0.999 30.596 31.823 -0.380 0.000 0.654 490 V HN 0.506 nan 8.190 nan 0.000 0.451 491 F N -0.957 118.923 119.950 -0.118 0.000 2.325 491 F HA -0.045 4.483 4.527 0.001 0.000 0.299 491 F C 2.105 177.870 175.800 -0.058 0.000 1.090 491 F CA 1.076 59.032 58.000 -0.073 0.000 1.392 491 F CB -0.315 38.679 39.000 -0.011 0.000 1.053 491 F HN 0.052 nan 8.300 nan 0.000 0.521 492 L N 0.055 121.323 121.223 0.075 0.000 2.056 492 L HA -0.207 4.134 4.340 0.002 0.000 0.207 492 L C 2.502 179.339 176.870 -0.055 0.000 1.078 492 L CA 1.598 56.460 54.840 0.037 0.000 0.749 492 L CB -0.214 41.864 42.059 0.032 0.000 0.901 492 L HN 0.110 nan 8.230 nan 0.000 0.433 493 E N 0.262 120.332 120.200 -0.217 0.000 2.072 493 E HA -0.190 4.161 4.350 0.002 0.000 0.191 493 E C 1.997 178.506 176.600 -0.152 0.000 0.985 493 E CA 1.554 57.794 56.400 -0.266 0.000 0.801 493 E CB -0.148 29.172 29.700 -0.633 0.000 0.750 493 E HN 0.496 nan 8.360 nan 0.000 0.452 494 A N 0.917 123.641 122.820 -0.159 0.000 1.902 494 A HA -0.084 4.237 4.320 0.002 0.000 0.217 494 A C 2.460 180.043 177.584 -0.003 0.000 1.181 494 A CA 2.143 54.127 52.037 -0.090 0.000 0.623 494 A CB -1.106 17.823 19.000 -0.117 0.000 0.818 494 A HN 0.402 nan 8.150 nan 0.000 0.443 495 A N -0.041 122.800 122.820 0.035 0.000 1.883 495 A HA -0.202 4.119 4.320 0.002 0.000 0.217 495 A C 2.123 179.739 177.584 0.053 0.000 1.186 495 A CA 1.892 53.975 52.037 0.078 0.000 0.624 495 A CB -0.461 18.602 19.000 0.105 0.000 0.822 495 A HN 0.561 nan 8.150 nan 0.000 0.444 496 K N -0.421 119.995 120.400 0.027 0.000 2.097 496 K HA 0.009 4.330 4.320 0.002 0.000 0.205 496 K C 2.283 178.895 176.600 0.020 0.000 1.050 496 K CA 0.970 57.271 56.287 0.023 0.000 0.938 496 K CB -0.298 32.212 32.500 0.016 0.000 0.718 496 K HN 0.441 nan 8.250 nan 0.000 0.442 497 A N 1.628 124.454 122.820 0.009 0.000 1.933 497 A HA -0.148 4.173 4.320 0.002 0.000 0.218 497 A C 2.109 179.710 177.584 0.028 0.000 1.175 497 A CA 1.096 53.141 52.037 0.013 0.000 0.628 497 A CB -0.445 18.553 19.000 -0.003 0.000 0.814 497 A HN 0.240 nan 8.150 nan 0.000 0.444 498 L N -0.688 120.558 121.223 0.039 0.000 2.005 498 L HA -0.084 4.257 4.340 0.002 0.000 0.207 498 L C 2.466 179.364 176.870 0.046 0.000 1.072 498 L CA 2.932 57.807 54.840 0.060 0.000 0.744 498 L CB -1.221 40.889 42.059 0.085 0.000 0.895 498 L HN 0.334 nan 8.230 nan 0.000 0.433 499 T N -1.438 113.135 114.554 0.032 0.000 2.867 499 T HA -0.126 4.225 4.350 0.002 0.000 0.268 499 T C 2.037 176.742 174.700 0.007 0.000 1.057 499 T CA 1.405 63.506 62.100 0.001 0.000 1.136 499 T CB -0.445 68.417 68.868 -0.010 0.000 0.874 499 T HN 0.724 nan 8.240 nan 0.000 0.466 500 S N 0.407 116.118 115.700 0.018 0.000 2.500 500 S HA -0.055 4.416 4.470 0.002 0.000 0.239 500 S C 1.796 176.410 174.600 0.022 0.000 0.989 500 S CA 0.695 58.907 58.200 0.019 0.000 0.951 500 S CB -0.426 62.788 63.200 0.023 0.000 0.759 500 S HN 0.683 nan 8.310 nan 0.000 0.523 501 Q N -0.004 119.813 119.800 0.027 0.000 2.392 501 Q HA 0.362 4.703 4.340 0.002 0.000 0.203 501 Q C 0.356 176.376 176.000 0.033 0.000 0.917 501 Q CA -0.165 55.658 55.803 0.033 0.000 0.939 501 Q CB 0.142 28.907 28.738 0.046 0.000 1.063 501 Q HN 0.534 nan 8.270 nan 0.000 0.516 502 L N 2.696 123.932 121.223 0.022 0.000 2.416 502 L HA 0.096 4.437 4.340 0.002 0.000 0.272 502 L C 0.268 177.148 176.870 0.017 0.000 1.161 502 L CA 0.126 54.976 54.840 0.016 0.000 0.845 502 L CB 0.819 42.870 42.059 -0.013 0.000 1.119 502 L HN 0.122 nan 8.230 nan 0.000 0.464 503 T N -0.641 113.926 114.554 0.023 0.000 2.902 503 T HA 0.212 4.563 4.350 0.002 0.000 0.283 503 T C 0.695 175.407 174.700 0.019 0.000 1.009 503 T CA -0.751 61.361 62.100 0.020 0.000 1.051 503 T CB 1.432 70.314 68.868 0.022 0.000 0.999 503 T HN 0.614 nan 8.240 nan 0.000 0.474 504 D N 1.128 121.538 120.400 0.017 0.000 2.133 504 D HA -0.192 4.449 4.640 0.002 0.000 0.192 504 D C 2.108 178.419 176.300 0.019 0.000 1.001 504 D CA 1.732 55.742 54.000 0.017 0.000 0.844 504 D CB 0.075 40.884 40.800 0.015 0.000 0.944 504 D HN 0.795 nan 8.370 nan 0.000 0.447 505 E N 1.463 121.673 120.200 0.017 0.000 2.038 505 E HA -0.242 4.109 4.350 0.002 0.000 0.195 505 E C 1.928 178.540 176.600 0.020 0.000 1.000 505 E CA 1.169 57.577 56.400 0.015 0.000 0.803 505 E CB -0.762 28.945 29.700 0.012 0.000 0.750 505 E HN 0.503 nan 8.360 nan 0.000 0.448 506 E N 0.788 121.003 120.200 0.026 0.000 2.118 506 E HA -0.156 4.195 4.350 0.002 0.000 0.195 506 E C 2.182 178.808 176.600 0.042 0.000 0.992 506 E CA 0.859 57.281 56.400 0.037 0.000 0.804 506 E CB -0.242 29.484 29.700 0.044 0.000 0.741 506 E HN 0.067 nan 8.360 nan 0.000 0.458 507 L N 0.965 122.209 121.223 0.034 0.000 2.131 507 L HA -0.091 4.250 4.340 0.002 0.000 0.210 507 L C 2.152 179.055 176.870 0.055 0.000 1.092 507 L CA 1.753 56.617 54.840 0.039 0.000 0.759 507 L CB -0.479 41.595 42.059 0.025 0.000 0.903 507 L HN 0.042 nan 8.230 nan 0.000 0.435 508 A N -1.366 121.479 122.820 0.040 0.000 2.067 508 A HA -0.175 4.146 4.320 0.002 0.000 0.219 508 A C 2.075 179.676 177.584 0.028 0.000 1.158 508 A CA 1.341 53.399 52.037 0.036 0.000 0.661 508 A CB -0.430 18.579 19.000 0.015 0.000 0.801 508 A HN 0.676 nan 8.150 nan 0.000 0.452 509 Q N -1.680 118.137 119.800 0.029 0.000 2.451 509 Q HA 0.247 4.588 4.340 0.002 0.000 0.206 509 Q C 1.060 177.104 176.000 0.072 0.000 0.947 509 Q CA 0.433 56.241 55.803 0.008 0.000 0.937 509 Q CB 0.194 28.940 28.738 0.012 0.000 1.025 509 Q HN 0.839 nan 8.270 nan 0.000 0.511 510 G N 1.397 110.280 108.800 0.139 0.000 2.154 510 G HA2 -0.221 3.740 3.960 0.002 0.000 0.186 510 G HA3 -0.221 3.740 3.960 0.002 0.000 0.186 510 G C -0.196 174.834 174.900 0.216 0.000 1.000 510 G CA -0.639 44.606 45.100 0.242 0.000 0.664 510 G HN 0.143 nan 8.290 nan 0.000 0.513 511 R N 0.082 120.666 120.500 0.140 0.000 2.267 511 R HA 0.545 4.886 4.340 0.002 0.000 0.319 511 R C 1.184 177.504 176.300 0.035 0.000 1.067 511 R CA -0.366 55.803 56.100 0.115 0.000 0.936 511 R CB 0.574 30.934 30.300 0.100 0.000 1.006 511 R HN 0.246 nan 8.270 nan 0.000 0.452 512 L N 3.273 124.471 121.223 -0.042 0.000 2.640 512 L HA 0.236 4.577 4.340 0.002 0.000 0.230 512 L C -0.539 175.937 176.870 -0.657 0.000 1.123 512 L CA 0.164 54.818 54.840 -0.310 0.000 0.900 512 L CB 0.165 41.993 42.059 -0.385 0.000 1.146 512 L HN 0.591 nan 8.230 nan 0.000 0.484 513 Y N -1.611 118.631 120.300 -0.098 0.000 2.571 513 Y HA 0.403 4.954 4.550 0.001 0.000 0.341 513 Y C -2.405 173.437 175.900 -0.097 0.000 1.076 513 Y CA -2.605 55.365 58.100 -0.216 0.000 1.029 513 Y CB 1.125 39.279 38.460 -0.510 0.000 1.308 513 Y HN -0.202 nan 8.280 nan 0.000 0.461 514 P HA 0.062 nan 4.420 nan 0.000 0.268 514 P C -2.602 174.843 177.300 0.240 0.000 1.208 514 P CA -0.855 62.336 63.100 0.153 0.000 0.777 514 P CB 0.023 31.821 31.700 0.164 0.000 0.875 515 P HA -0.066 nan 4.420 nan 0.000 0.262 515 P C 0.740 178.149 177.300 0.181 0.000 1.182 515 P CA 0.113 63.312 63.100 0.165 0.000 0.761 515 P CB 0.265 32.026 31.700 0.102 0.000 0.795 516 L N 4.760 126.085 121.223 0.169 0.000 2.265 516 L HA -0.145 4.196 4.340 0.002 0.000 0.215 516 L C 2.024 178.889 176.870 -0.009 0.000 1.117 516 L CA 1.839 56.706 54.840 0.045 0.000 0.782 516 L CB -1.264 40.814 42.059 0.032 0.000 0.914 516 L HN 0.420 nan 8.230 nan 0.000 0.441 517 A N -0.917 121.920 122.820 0.028 0.000 2.172 517 A HA -0.093 4.228 4.320 0.002 0.000 0.216 517 A C 1.501 179.087 177.584 0.002 0.000 1.154 517 A CA 1.332 53.376 52.037 0.011 0.000 0.701 517 A CB -0.525 18.489 19.000 0.024 0.000 0.789 517 A HN 0.622 nan 8.150 nan 0.000 0.465 518 N N -0.751 117.959 118.700 0.016 0.000 2.234 518 N HA 0.079 4.820 4.740 0.002 0.000 0.227 518 N C 0.912 176.420 175.510 -0.003 0.000 1.151 518 N CA -0.097 52.962 53.050 0.014 0.000 0.865 518 N CB 0.370 38.882 38.487 0.041 0.000 1.066 518 N HN 0.401 nan 8.380 nan 0.000 0.515 519 I N 1.725 122.261 120.570 -0.058 0.000 2.315 519 I HA -0.313 3.858 4.170 0.002 0.000 0.251 519 I C 2.392 178.447 176.117 -0.103 0.000 1.125 519 I CA 1.674 62.892 61.300 -0.137 0.000 1.392 519 I CB 0.050 37.876 38.000 -0.289 0.000 1.065 519 I HN 0.163 nan 8.210 nan 0.000 0.424 520 Q N 0.109 119.864 119.800 -0.076 0.000 2.046 520 Q HA -0.270 4.071 4.340 0.002 0.000 0.200 520 Q C 2.320 178.295 176.000 -0.042 0.000 0.975 520 Q CA 2.032 57.798 55.803 -0.062 0.000 0.836 520 Q CB -0.305 28.404 28.738 -0.048 0.000 0.896 520 Q HN 0.694 nan 8.270 nan 0.000 0.428 521 E N -0.760 119.426 120.200 -0.024 0.000 2.072 521 E HA -0.146 4.205 4.350 0.002 0.000 0.190 521 E C 1.941 178.541 176.600 -0.001 0.000 0.982 521 E CA 1.177 57.570 56.400 -0.011 0.000 0.803 521 E CB 0.141 29.840 29.700 -0.001 0.000 0.755 521 E HN 0.273 nan 8.360 nan 0.000 0.453 522 V N 0.848 120.770 119.914 0.013 0.000 2.343 522 V HA -0.244 3.877 4.120 0.002 0.000 0.247 522 V C 2.407 178.509 176.094 0.014 0.000 1.051 522 V CA 1.939 64.263 62.300 0.040 0.000 1.036 522 V CB -0.417 31.469 31.823 0.106 0.000 0.654 522 V HN 0.253 nan 8.190 nan 0.000 0.451 523 S N -0.183 115.502 115.700 -0.026 0.000 2.382 523 S HA -0.104 4.367 4.470 0.002 0.000 0.228 523 S C 1.905 176.476 174.600 -0.048 0.000 1.027 523 S CA 1.236 59.400 58.200 -0.059 0.000 0.991 523 S CB -0.233 62.900 63.200 -0.113 0.000 0.823 523 S HN 0.393 nan 8.310 nan 0.000 0.469 524 I N 2.611 123.159 120.570 -0.037 0.000 2.252 524 I HA -0.114 4.057 4.170 0.002 0.000 0.245 524 I C 1.915 178.026 176.117 -0.011 0.000 1.102 524 I CA 1.106 62.389 61.300 -0.028 0.000 1.385 524 I CB -1.519 36.467 38.000 -0.024 0.000 1.064 524 I HN 0.264 nan 8.210 nan 0.000 0.414 525 N N 1.173 119.872 118.700 -0.002 0.000 2.120 525 N HA -0.121 4.620 4.740 0.002 0.000 0.188 525 N C 1.996 177.511 175.510 0.008 0.000 1.024 525 N CA 1.190 54.246 53.050 0.010 0.000 0.852 525 N CB -0.242 38.256 38.487 0.018 0.000 1.003 525 N HN 0.366 nan 8.380 nan 0.000 0.424 526 I N 1.095 121.663 120.570 -0.002 0.000 2.226 526 I HA -0.230 3.941 4.170 0.002 0.000 0.245 526 I C 2.309 178.411 176.117 -0.026 0.000 1.100 526 I CA 0.915 62.206 61.300 -0.015 0.000 1.374 526 I CB -0.309 37.677 38.000 -0.024 0.000 1.057 526 I HN 0.057 nan 8.210 nan 0.000 0.413 527 A N 1.115 123.917 122.820 -0.029 0.000 1.908 527 A HA -0.193 4.128 4.320 0.002 0.000 0.218 527 A C 2.286 179.882 177.584 0.020 0.000 1.181 527 A CA 1.574 53.597 52.037 -0.023 0.000 0.627 527 A CB -0.813 18.169 19.000 -0.031 0.000 0.818 527 A HN 0.388 nan 8.150 nan 0.000 0.445 528 I N -0.442 120.147 120.570 0.031 0.000 2.179 528 I HA -0.266 3.905 4.170 0.002 0.000 0.242 528 I C 2.404 178.564 176.117 0.071 0.000 1.088 528 I CA 1.504 62.842 61.300 0.063 0.000 1.357 528 I CB -0.271 37.759 38.000 0.051 0.000 1.051 528 I HN 0.265 nan 8.210 nan 0.000 0.409 529 K N 0.390 120.819 120.400 0.049 0.000 2.097 529 K HA -0.084 4.237 4.320 0.002 0.000 0.205 529 K C 2.115 178.762 176.600 0.078 0.000 1.050 529 K CA 1.120 57.443 56.287 0.059 0.000 0.938 529 K CB -0.307 32.214 32.500 0.035 0.000 0.718 529 K HN 0.215 nan 8.250 nan 0.000 0.442 530 V N 1.443 121.378 119.914 0.034 0.000 2.427 530 V HA -0.195 3.926 4.120 0.002 0.000 0.248 530 V C 2.227 178.380 176.094 0.098 0.000 1.051 530 V CA 1.867 64.182 62.300 0.024 0.000 1.048 530 V CB -0.590 31.188 31.823 -0.075 0.000 0.666 530 V HN 0.361 nan 8.190 nan 0.000 0.456 531 T N -0.220 114.394 114.554 0.099 0.000 2.708 531 T HA -0.194 4.157 4.350 0.002 0.000 0.266 531 T C 1.808 176.631 174.700 0.205 0.000 1.037 531 T CA 1.700 63.888 62.100 0.147 0.000 1.146 531 T CB -0.225 68.772 68.868 0.216 0.000 0.865 531 T HN 0.604 nan 8.240 nan 0.000 0.435 532 E N -0.143 120.166 120.200 0.182 0.000 2.110 532 E HA -0.157 4.194 4.350 0.002 0.000 0.193 532 E C 1.939 178.626 176.600 0.145 0.000 0.988 532 E CA 1.089 57.586 56.400 0.162 0.000 0.804 532 E CB -0.246 29.520 29.700 0.110 0.000 0.745 532 E HN 0.611 nan 8.360 nan 0.000 0.458 533 Y N 1.430 121.751 120.300 0.035 0.000 2.200 533 Y HA -0.153 4.399 4.550 0.004 0.000 0.290 533 Y C 2.015 177.907 175.900 -0.013 0.000 1.137 533 Y CA 1.191 59.296 58.100 0.009 0.000 1.163 533 Y CB -0.092 38.361 38.460 -0.011 0.000 0.988 533 Y HN -0.076 nan 8.280 nan 0.000 0.518 534 L N -1.177 120.096 121.223 0.083 0.000 2.083 534 L HA -0.263 4.078 4.340 0.002 0.000 0.209 534 L C 2.042 178.773 176.870 -0.231 0.000 1.083 534 L CA 1.597 56.387 54.840 -0.083 0.000 0.752 534 L CB -0.677 41.315 42.059 -0.112 0.000 0.899 534 L HN 0.290 nan 8.230 nan 0.000 0.433 535 Y N -0.699 119.535 120.300 -0.111 0.000 2.243 535 Y HA -0.142 4.408 4.550 -0.000 0.000 0.293 535 Y C 2.619 178.417 175.900 -0.170 0.000 1.124 535 Y CA 0.849 58.862 58.100 -0.145 0.000 1.159 535 Y CB -0.238 38.153 38.460 -0.116 0.000 1.008 535 Y HN 0.114 nan 8.280 nan 0.000 0.527 536 A N 0.034 122.843 122.820 -0.019 0.000 2.070 536 A HA -0.172 4.149 4.320 0.002 0.000 0.220 536 A C 1.514 178.989 177.584 -0.182 0.000 1.159 536 A CA 1.701 53.679 52.037 -0.099 0.000 0.656 536 A CB -0.428 18.503 19.000 -0.116 0.000 0.800 536 A HN 0.465 nan 8.150 nan 0.000 0.453 537 N N -0.104 118.427 118.700 -0.282 0.000 2.238 537 N HA 0.069 4.810 4.740 0.002 0.000 0.222 537 N C -0.668 174.731 175.510 -0.184 0.000 1.133 537 N CA 0.020 52.906 53.050 -0.273 0.000 0.854 537 N CB 0.420 38.636 38.487 -0.451 0.000 1.041 537 N HN 0.187 nan 8.380 nan 0.000 0.510 541 F N 1.245 121.129 119.950 -0.109 0.000 2.683 541 F HA 0.304 4.828 4.527 -0.004 0.000 0.306 541 F C 1.245 177.133 175.800 0.148 0.000 1.102 541 F CA -0.213 57.806 58.000 0.032 0.000 1.244 541 F CB 0.694 39.708 39.000 0.023 0.000 1.029 541 F HN 0.549 nan 8.300 nan 0.000 0.545 542 R N 2.248 122.890 120.500 0.237 0.000 2.267 542 R HA 0.165 4.506 4.340 0.002 0.000 0.319 542 R C -1.247 175.236 176.300 0.305 0.000 1.067 542 R CA -0.057 56.198 56.100 0.258 0.000 0.936 542 R CB -0.065 30.367 30.300 0.220 0.000 1.006 542 R HN 0.364 nan 8.270 nan 0.000 0.452 543 Y N 3.299 123.669 120.300 0.116 0.000 2.524 543 Y HA 0.702 5.257 4.550 0.007 0.000 0.344 543 Y C -2.321 173.597 175.900 0.030 0.000 1.012 543 Y CA -2.444 55.693 58.100 0.061 0.000 1.068 543 Y CB 0.779 39.276 38.460 0.061 0.000 1.249 543 Y HN 0.472 nan 8.280 nan 0.000 0.468 544 P HA 0.108 nan 4.420 nan 0.000 0.274 544 P C -1.134 176.113 177.300 -0.087 0.000 1.256 544 P CA -0.514 62.618 63.100 0.054 0.000 0.795 544 P CB 1.135 32.840 31.700 0.009 0.000 1.038 545 E N 1.694 121.792 120.200 -0.170 0.000 2.290 545 E HA 0.137 4.488 4.350 0.002 0.000 0.277 545 E C -1.715 174.590 176.600 -0.492 0.000 1.035 545 E CA -1.832 54.259 56.400 -0.514 0.000 0.873 545 E CB 0.235 29.562 29.700 -0.621 0.000 1.029 545 E HN 0.266 nan 8.360 nan 0.000 0.419 546 P HA -0.037 nan 4.420 nan 0.000 0.268 546 P C -0.003 177.105 177.300 -0.320 0.000 1.205 546 P CA 0.247 63.086 63.100 -0.436 0.000 0.771 546 P CB 1.246 32.579 31.700 -0.613 0.000 0.858 547 E N 1.189 121.279 120.200 -0.184 0.000 2.033 547 E HA -0.131 4.220 4.350 0.002 0.000 0.189 547 E C 0.239 176.782 176.600 -0.095 0.000 0.979 547 E CA 0.570 56.891 56.400 -0.132 0.000 0.802 547 E CB 0.082 29.731 29.700 -0.085 0.000 0.763 547 E HN 0.408 nan 8.360 nan 0.000 0.449 548 D N 0.412 120.780 120.400 -0.054 0.000 2.479 548 D HA 0.018 4.659 4.640 0.002 0.000 0.218 548 D C 0.408 176.723 176.300 0.025 0.000 1.131 548 D CA -0.169 53.824 54.000 -0.011 0.000 0.916 548 D CB 0.697 41.502 40.800 0.007 0.000 1.022 548 D HN -0.029 nan 8.370 nan 0.000 0.515 549 K N 2.276 122.686 120.400 0.017 0.000 2.152 549 K HA -0.135 4.186 4.320 0.002 0.000 0.206 549 K C 1.636 178.324 176.600 0.147 0.000 1.048 549 K CA 0.922 57.263 56.287 0.090 0.000 0.933 549 K CB -0.460 32.086 32.500 0.078 0.000 0.721 549 K HN 0.434 nan 8.250 nan 0.000 0.447 550 A N 1.757 124.628 122.820 0.085 0.000 1.855 550 A HA -0.178 4.143 4.320 0.002 0.000 0.215 550 A C 2.282 179.904 177.584 0.064 0.000 1.191 550 A CA 1.837 53.913 52.037 0.066 0.000 0.613 550 A CB -0.421 18.602 19.000 0.038 0.000 0.829 550 A HN 0.313 nan 8.150 nan 0.000 0.442 551 K N -1.855 118.584 120.400 0.064 0.000 2.097 551 K HA -0.196 4.125 4.320 0.002 0.000 0.206 551 K C 1.898 178.546 176.600 0.079 0.000 1.049 551 K CA 1.588 57.906 56.287 0.052 0.000 0.933 551 K CB -0.366 32.160 32.500 0.043 0.000 0.717 551 K HN 0.536 nan 8.250 nan 0.000 0.442 552 Y N 0.898 121.194 120.300 -0.007 0.000 2.128 552 Y HA -0.257 4.295 4.550 0.003 0.000 0.284 552 Y C 1.744 177.650 175.900 0.009 0.000 1.154 552 Y CA 1.621 59.721 58.100 -0.000 0.000 1.149 552 Y CB -0.395 38.067 38.460 0.005 0.000 0.976 552 Y HN -0.160 nan 8.280 nan 0.000 0.505 553 V N 0.731 120.608 119.914 -0.061 0.000 2.270 553 V HA -0.279 3.842 4.120 0.002 0.000 0.245 553 V C 2.240 178.259 176.094 -0.126 0.000 1.043 553 V CA 2.312 64.521 62.300 -0.151 0.000 1.014 553 V CB -0.638 31.178 31.823 -0.013 0.000 0.645 553 V HN 0.298 nan 8.190 nan 0.000 0.447 554 K N -0.021 120.342 120.400 -0.061 0.000 2.211 554 K HA -0.198 4.123 4.320 0.002 0.000 0.204 554 K C 2.033 178.592 176.600 -0.068 0.000 1.047 554 K CA 1.548 57.804 56.287 -0.052 0.000 0.935 554 K CB -0.168 32.316 32.500 -0.027 0.000 0.728 554 K HN 0.584 nan 8.250 nan 0.000 0.452 555 E N 0.278 120.429 120.200 -0.082 0.000 2.208 555 E HA -0.099 4.252 4.350 0.002 0.000 0.193 555 E C 1.420 177.959 176.600 -0.101 0.000 0.988 555 E CA 0.635 56.988 56.400 -0.078 0.000 0.828 555 E CB 0.166 29.829 29.700 -0.061 0.000 0.763 555 E HN 0.217 nan 8.360 nan 0.000 0.478 556 R N 0.961 121.369 120.500 -0.153 0.000 2.393 556 R HA 0.051 4.392 4.340 0.002 0.000 0.244 556 R C 0.352 176.610 176.300 -0.069 0.000 0.920 556 R CA 0.111 56.128 56.100 -0.138 0.000 1.076 556 R CB 0.471 30.620 30.300 -0.251 0.000 1.119 556 R HN 0.054 nan 8.270 nan 0.000 0.524 557 T N -1.962 112.560 114.554 -0.055 0.000 2.884 557 T HA 0.075 4.426 4.350 0.002 0.000 0.298 557 T C -0.257 174.470 174.700 0.045 0.000 0.998 557 T CA -0.764 61.335 62.100 -0.003 0.000 1.124 557 T CB 1.201 70.055 68.868 -0.022 0.000 0.931 557 T HN 0.224 nan 8.240 nan 0.000 0.531 558 W N 2.989 124.230 121.300 -0.099 0.000 2.190 558 W HA 0.522 5.183 4.660 0.001 0.000 0.330 558 W C 0.186 176.640 176.519 -0.107 0.000 1.299 558 W CA -0.694 56.592 57.345 -0.099 0.000 1.215 558 W CB 0.598 29.987 29.460 -0.118 0.000 1.147 558 W HN 0.653 nan 8.180 nan 0.000 0.563 559 R N 1.812 121.826 120.500 -0.809 0.000 2.732 559 R HA 0.282 4.623 4.340 0.002 0.000 0.278 559 R C 1.092 176.573 176.300 -1.364 0.000 0.976 559 R CA 0.062 55.708 56.100 -0.757 0.000 0.963 559 R CB 1.742 31.754 30.300 -0.479 0.000 1.150 559 R HN 0.518 nan 8.270 nan 0.000 0.478 560 S N -0.222 115.005 115.700 -0.787 0.000 2.528 560 S HA 0.093 4.564 4.470 0.002 0.000 0.219 560 S C 0.016 174.304 174.600 -0.520 0.000 0.985 560 S CA -0.101 57.718 58.200 -0.636 0.000 0.914 560 S CB -0.070 63.013 63.200 -0.195 0.000 0.776 560 S HN 0.496 nan 8.310 nan 0.000 0.526 561 E N 1.514 121.440 120.200 -0.457 0.000 2.398 561 E HA 0.271 4.622 4.350 0.002 0.000 0.263 561 E C -0.641 175.774 176.600 -0.309 0.000 1.046 561 E CA -0.111 56.070 56.400 -0.364 0.000 0.908 561 E CB 0.073 29.631 29.700 -0.236 0.000 0.963 561 E HN 0.490 nan 8.360 nan 0.000 0.431 562 Y N 1.368 121.583 120.300 -0.141 0.000 2.480 562 Y HA 0.022 4.573 4.550 0.002 0.000 0.338 562 Y C 0.707 176.546 175.900 -0.101 0.000 1.220 562 Y CA 0.008 58.038 58.100 -0.117 0.000 1.430 562 Y CB 0.688 39.082 38.460 -0.109 0.000 1.311 562 Y HN 0.352 nan 8.280 nan 0.000 0.575 563 D N 0.533 121.000 120.400 0.112 0.000 2.268 563 D HA 0.110 4.751 4.640 0.002 0.000 0.249 563 D C -0.603 175.731 176.300 0.057 0.000 1.008 563 D CA -0.479 53.550 54.000 0.049 0.000 0.939 563 D CB 1.863 42.685 40.800 0.038 0.000 1.170 563 D HN 0.377 nan 8.370 nan 0.000 0.468 564 S N 0.354 116.080 115.700 0.044 0.000 2.565 564 S HA 0.188 4.659 4.470 0.002 0.000 0.276 564 S C 0.864 175.500 174.600 0.061 0.000 1.326 564 S CA -0.437 57.792 58.200 0.047 0.000 1.045 564 S CB 0.224 63.447 63.200 0.039 0.000 0.918 564 S HN 0.346 nan 8.310 nan 0.000 0.505 565 L N 4.430 125.699 121.223 0.077 0.000 2.808 565 L HA 0.336 4.677 4.340 0.002 0.000 0.246 565 L C 0.003 176.913 176.870 0.067 0.000 1.153 565 L CA -0.144 54.749 54.840 0.088 0.000 0.956 565 L CB -0.024 42.119 42.059 0.139 0.000 1.270 565 L HN 0.509 nan 8.230 nan 0.000 0.528 566 L N 1.424 122.681 121.223 0.056 0.000 2.456 566 L HA 0.144 4.485 4.340 0.002 0.000 0.272 566 L C -1.735 175.161 176.870 0.042 0.000 1.189 566 L CA -1.412 53.453 54.840 0.042 0.000 0.846 566 L CB 0.106 42.188 42.059 0.039 0.000 1.111 566 L HN -0.104 nan 8.230 nan 0.000 0.475 567 P HA 0.043 nan 4.420 nan 0.000 0.274 567 P C -0.872 176.463 177.300 0.058 0.000 1.237 567 P CA -0.471 62.650 63.100 0.036 0.000 0.793 567 P CB 0.440 32.147 31.700 0.011 0.000 0.977 568 D N 1.725 122.181 120.400 0.093 0.000 2.416 568 D HA 0.078 4.719 4.640 0.002 0.000 0.240 568 D C -0.832 175.590 176.300 0.204 0.000 1.250 568 D CA 0.235 54.339 54.000 0.173 0.000 0.967 568 D CB -0.140 40.797 40.800 0.227 0.000 1.059 568 D HN -0.099 nan 8.370 nan 0.000 0.512 569 V N 6.042 126.038 119.914 0.137 0.000 2.370 569 V HA 0.406 4.527 4.120 0.002 0.000 0.279 569 V C -0.355 175.818 176.094 0.133 0.000 1.029 569 V CA -0.523 61.788 62.300 0.018 0.000 0.870 569 V CB 0.437 32.246 31.823 -0.024 0.000 0.984 569 V HN 0.376 nan 8.190 nan 0.000 0.451 570 Y N 1.796 122.083 120.300 -0.022 0.000 2.609 570 Y HA 0.829 5.380 4.550 0.002 0.000 0.336 570 Y C -0.686 175.211 175.900 -0.005 0.000 1.129 570 Y CA -1.548 56.558 58.100 0.010 0.000 1.040 570 Y CB 1.397 39.891 38.460 0.057 0.000 1.310 570 Y HN 0.476 nan 8.280 nan 0.000 0.460 571 E N 1.190 121.495 120.200 0.176 0.000 2.283 571 E HA 0.343 4.694 4.350 0.002 0.000 0.271 571 E C -1.664 175.145 176.600 0.348 0.000 1.031 571 E CA -0.443 56.029 56.400 0.119 0.000 0.868 571 E CB 0.633 30.393 29.700 0.099 0.000 1.094 571 E HN 0.593 nan 8.360 nan 0.000 0.401 572 W N 3.228 124.566 121.300 0.063 0.000 2.449 572 W HA 0.389 5.050 4.660 0.002 0.000 0.331 572 W C -1.415 175.136 176.519 0.054 0.000 1.119 572 W CA -2.372 55.020 57.345 0.079 0.000 1.240 572 W CB -0.476 29.010 29.460 0.044 0.000 1.251 572 W HN 0.586 nan 8.180 nan 0.000 0.576 573 P HA 0.000 nan 4.420 nan 0.000 0.216 573 P CA 0.000 63.162 63.100 0.103 0.000 0.800 573 P CB 0.000 31.712 31.700 0.021 0.000 0.726