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 2dq0_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLDIKLIREN PELVKNDLIK RGELEKVKWV DEILKLDTEW RTKLKEINRL DATA SEQUENCE RHERNKIAVE IGKRRKKGEP VDELLAKSRE IVKRIGELEN EVEELKKKID DATA SEQUENCE YYLWRLPNIT HPSVPVGKDE NDNVPIRFWG KARVWKGHLE RFLEQSQGKM DATA SEQUENCE EYEILEWKPK LHVDLLEILG GADFARAAKV SGSRFYYLLN EIVILDLALI DATA SEQUENCE RFALDRLIEK GFTPVIPPYM VRRFVEEGST SFEDFEDVIY KVEDEDLYLI DATA SEQUENCE PTAEHPLAGM HANEILDGKD LPLLYVGVSP CFRKEAGTAG KDTKGIFRVH DATA SEQUENCE QFHKVEQFVY SRPEESWEWH EKIIRNAEEL FQELEIPYRV VNICTGDLGY DATA SEQUENCE VAAKKYDIEA WMPGQGKFRE VVSASNCTDW QARRLNIRFR DRTDEKPRYV DATA SEQUENCE HTLNSTAIAT SRAIVAILEN HQEEDGTVRI PKVLWKYTGF KEIVPVE 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.861 176.300 -0.732 0.000 1.140 1 M CA 0.000 54.529 55.300 -1.286 0.000 0.988 1 M CB 0.000 31.782 32.600 -1.364 0.000 1.302 2 L N 3.164 124.151 121.223 -0.393 0.000 2.334 2 L HA 0.448 4.789 4.340 0.002 0.000 0.277 2 L C -0.270 176.486 176.870 -0.189 0.000 1.075 2 L CA 0.443 55.172 54.840 -0.186 0.000 0.804 2 L CB 1.216 43.243 42.059 -0.053 0.000 1.174 2 L HN 0.618 nan 8.230 nan 0.000 0.438 3 D N 2.310 122.632 120.400 -0.130 0.000 2.371 3 D HA -0.001 4.640 4.640 0.002 0.000 0.256 3 D C 1.219 177.494 176.300 -0.042 0.000 1.193 3 D CA 0.355 54.303 54.000 -0.087 0.000 0.881 3 D CB 0.561 41.340 40.800 -0.035 0.000 1.143 3 D HN 0.531 nan 8.370 nan 0.000 0.473 4 I N 3.693 124.238 120.570 -0.041 0.000 2.454 4 I HA -0.240 3.931 4.170 0.002 0.000 0.254 4 I C 1.741 177.865 176.117 0.011 0.000 1.156 4 I CA 1.029 62.316 61.300 -0.020 0.000 1.433 4 I CB 0.172 38.146 38.000 -0.044 0.000 1.082 4 I HN 0.404 nan 8.210 nan 0.000 0.432 5 K N 0.357 120.772 120.400 0.025 0.000 2.097 5 K HA -0.201 4.120 4.320 0.002 0.000 0.206 5 K C 2.055 178.675 176.600 0.034 0.000 1.049 5 K CA 1.257 57.569 56.287 0.042 0.000 0.933 5 K CB -0.263 32.269 32.500 0.053 0.000 0.717 5 K HN 0.326 nan 8.250 nan 0.000 0.442 6 L N 1.752 122.990 121.223 0.026 0.000 2.046 6 L HA -0.148 4.193 4.340 0.002 0.000 0.208 6 L C 2.074 178.955 176.870 0.019 0.000 1.077 6 L CA 1.859 56.713 54.840 0.023 0.000 0.747 6 L CB -0.536 41.534 42.059 0.018 0.000 0.896 6 L HN 0.216 nan 8.230 nan 0.000 0.432 7 I N -2.388 118.191 120.570 0.016 0.000 2.761 7 I HA -0.113 4.058 4.170 0.002 0.000 0.261 7 I C 2.476 178.607 176.117 0.024 0.000 1.198 7 I CA 0.901 62.212 61.300 0.018 0.000 1.482 7 I CB -0.508 37.504 38.000 0.020 0.000 1.100 7 I HN 0.064 nan 8.210 nan 0.000 0.445 8 R N 1.247 121.765 120.500 0.029 0.000 2.062 8 R HA -0.005 4.336 4.340 0.002 0.000 0.226 8 R C 2.030 178.349 176.300 0.032 0.000 1.125 8 R CA 1.762 57.884 56.100 0.036 0.000 0.966 8 R CB -0.382 29.947 30.300 0.049 0.000 0.861 8 R HN 0.531 nan 8.270 nan 0.000 0.433 9 E N 0.066 120.284 120.200 0.030 0.000 2.299 9 E HA -0.035 4.316 4.350 0.002 0.000 0.193 9 E C 0.117 176.729 176.600 0.020 0.000 0.998 9 E CA 0.655 57.071 56.400 0.026 0.000 0.851 9 E CB 0.137 29.854 29.700 0.028 0.000 0.795 9 E HN 0.277 nan 8.360 nan 0.000 0.492 10 N N 0.391 119.101 118.700 0.017 0.000 2.646 10 N HA 0.069 4.810 4.740 0.002 0.000 0.303 10 N C -2.148 173.366 175.510 0.007 0.000 1.921 10 N CA -0.766 52.291 53.050 0.010 0.000 0.872 10 N CB 1.210 39.703 38.487 0.009 0.000 1.327 10 N HN -0.023 nan 8.380 nan 0.000 0.492 11 P HA -0.207 nan 4.420 nan 0.000 0.217 11 P C 0.756 178.055 177.300 -0.002 0.000 1.148 11 P CA 1.388 64.492 63.100 0.006 0.000 0.828 11 P CB 0.514 32.220 31.700 0.010 0.000 0.783 12 E N -0.197 120.000 120.200 -0.004 0.000 2.106 12 E HA -0.128 4.223 4.350 0.002 0.000 0.192 12 E C 2.100 178.689 176.600 -0.018 0.000 0.984 12 E CA 0.525 56.918 56.400 -0.012 0.000 0.806 12 E CB -1.181 28.513 29.700 -0.011 0.000 0.750 12 E HN 0.194 nan 8.360 nan 0.000 0.458 13 L N 0.942 122.156 121.223 -0.015 0.000 1.990 13 L HA -0.158 4.183 4.340 0.002 0.000 0.213 13 L C 2.445 179.300 176.870 -0.026 0.000 1.072 13 L CA 1.886 56.713 54.840 -0.021 0.000 0.755 13 L CB -0.895 41.156 42.059 -0.014 0.000 0.889 13 L HN 0.102 nan 8.230 nan 0.000 0.432 14 V N 0.144 120.046 119.914 -0.019 0.000 2.453 14 V HA -0.230 3.891 4.120 0.002 0.000 0.247 14 V C 2.523 178.594 176.094 -0.039 0.000 1.048 14 V CA 1.934 64.219 62.300 -0.025 0.000 1.049 14 V CB -0.730 31.087 31.823 -0.010 0.000 0.672 14 V HN 0.776 nan 8.190 nan 0.000 0.457 15 K N -0.024 120.356 120.400 -0.034 0.000 2.155 15 K HA -0.097 4.224 4.320 0.002 0.000 0.203 15 K C 1.862 178.430 176.600 -0.053 0.000 1.052 15 K CA 1.637 57.896 56.287 -0.046 0.000 0.948 15 K CB -0.638 31.840 32.500 -0.036 0.000 0.728 15 K HN 0.422 nan 8.250 nan 0.000 0.448 16 N N 1.725 120.399 118.700 -0.045 0.000 2.188 16 N HA -0.161 4.580 4.740 0.002 0.000 0.184 16 N C 1.342 176.817 175.510 -0.058 0.000 1.018 16 N CA 1.624 54.646 53.050 -0.047 0.000 0.858 16 N CB -0.373 38.090 38.487 -0.041 0.000 0.989 16 N HN 0.365 nan 8.380 nan 0.000 0.426 17 D N 0.248 120.611 120.400 -0.061 0.000 2.178 17 D HA 0.024 4.665 4.640 0.002 0.000 0.202 17 D C 1.991 178.236 176.300 -0.093 0.000 0.974 17 D CA 0.438 54.393 54.000 -0.074 0.000 0.841 17 D CB 0.081 40.838 40.800 -0.071 0.000 0.953 17 D HN 0.123 nan 8.370 nan 0.000 0.478 18 L N 0.004 121.168 121.223 -0.099 0.000 2.083 18 L HA -0.109 4.232 4.340 0.002 0.000 0.209 18 L C 2.297 179.101 176.870 -0.109 0.000 1.083 18 L CA 0.709 55.473 54.840 -0.126 0.000 0.752 18 L CB -0.265 41.713 42.059 -0.136 0.000 0.899 18 L HN 0.171 nan 8.230 nan 0.000 0.433 19 I N -0.677 119.842 120.570 -0.085 0.000 2.353 19 I HA -0.243 3.927 4.170 0.002 0.000 0.248 19 I C 2.517 178.595 176.117 -0.064 0.000 1.119 19 I CA 1.077 62.335 61.300 -0.070 0.000 1.417 19 I CB -0.216 37.750 38.000 -0.056 0.000 1.078 19 I HN 0.157 nan 8.210 nan 0.000 0.421 20 K N 0.792 121.153 120.400 -0.066 0.000 2.032 20 K HA -0.156 4.165 4.320 0.002 0.000 0.209 20 K C 2.177 178.739 176.600 -0.065 0.000 1.048 20 K CA 1.459 57.710 56.287 -0.060 0.000 0.927 20 K CB -0.139 32.324 32.500 -0.062 0.000 0.712 20 K HN 0.211 nan 8.250 nan 0.000 0.441 21 R N -0.306 120.145 120.500 -0.083 0.000 2.285 21 R HA -0.040 4.300 4.340 0.002 0.000 0.213 21 R C 0.516 176.772 176.300 -0.072 0.000 1.068 21 R CA 0.610 56.656 56.100 -0.090 0.000 1.004 21 R CB -0.069 30.148 30.300 -0.139 0.000 0.873 21 R HN 0.399 nan 8.270 nan 0.000 0.467 22 G N 1.942 110.701 108.800 -0.068 0.000 2.385 22 G HA2 -0.264 3.696 3.960 0.002 0.000 0.294 22 G HA3 -0.264 3.696 3.960 0.002 0.000 0.294 22 G C -0.250 174.613 174.900 -0.061 0.000 1.070 22 G CA 0.275 45.343 45.100 -0.054 0.000 1.172 22 G HN 0.350 nan 8.290 nan 0.000 0.516 23 E N 0.210 120.357 120.200 -0.090 0.000 4.017 23 E HA 0.379 4.730 4.350 0.002 0.000 0.205 23 E C 1.901 178.417 176.600 -0.140 0.000 1.054 23 E CA -0.729 55.600 56.400 -0.118 0.000 1.398 23 E CB -0.112 29.488 29.700 -0.167 0.000 1.164 23 E HN 0.176 nan 8.360 nan 0.000 0.445 24 L N 0.495 121.658 121.223 -0.099 0.000 2.129 24 L HA -0.181 4.160 4.340 0.002 0.000 0.212 24 L C 1.560 178.359 176.870 -0.117 0.000 1.087 24 L CA 1.661 56.446 54.840 -0.092 0.000 0.757 24 L CB -0.977 41.047 42.059 -0.057 0.000 0.896 24 L HN 0.444 nan 8.230 nan 0.000 0.434 25 E N 0.629 120.751 120.200 -0.130 0.000 2.023 25 E HA -0.229 4.122 4.350 0.002 0.000 0.196 25 E C 1.791 178.204 176.600 -0.312 0.000 1.003 25 E CA 1.632 57.942 56.400 -0.150 0.000 0.809 25 E CB -0.184 29.448 29.700 -0.114 0.000 0.755 25 E HN 0.591 nan 8.360 nan 0.000 0.449 26 K N 0.769 120.851 120.400 -0.531 0.000 2.505 26 K HA 0.099 4.420 4.320 0.002 0.000 0.192 26 K C 1.585 177.875 176.600 -0.517 0.000 1.025 26 K CA 0.255 55.951 56.287 -0.985 0.000 1.086 26 K CB 0.409 31.962 32.500 -1.578 0.000 0.840 26 K HN -0.044 nan 8.250 nan 0.000 0.514 27 V N 2.323 122.072 119.914 -0.276 0.000 2.594 27 V HA -0.222 3.899 4.120 0.002 0.000 0.253 27 V C 1.992 178.035 176.094 -0.085 0.000 1.069 27 V CA 1.683 63.896 62.300 -0.145 0.000 1.082 27 V CB -0.456 31.308 31.823 -0.100 0.000 0.680 27 V HN 0.425 nan 8.190 nan 0.000 0.469 28 K N -1.120 119.229 120.400 -0.085 0.000 2.147 28 K HA -0.198 4.123 4.320 0.002 0.000 0.205 28 K C 1.953 178.611 176.600 0.098 0.000 1.049 28 K CA 1.627 57.925 56.287 0.017 0.000 0.936 28 K CB -0.288 32.248 32.500 0.060 0.000 0.722 28 K HN 0.455 nan 8.250 nan 0.000 0.446 29 W N 1.164 122.357 121.300 -0.178 0.000 2.350 29 W HA -0.134 4.526 4.660 0.001 0.000 0.289 29 W C 2.040 178.405 176.519 -0.257 0.000 1.215 29 W CA 0.177 57.304 57.345 -0.362 0.000 1.236 29 W CB -1.213 28.020 29.460 -0.378 0.000 1.130 29 W HN -0.182 nan 8.180 nan 0.000 0.541 30 V N 0.684 120.647 119.914 0.082 0.000 2.287 30 V HA -0.313 3.808 4.120 0.002 0.000 0.248 30 V C 2.113 178.216 176.094 0.015 0.000 1.053 30 V CA 2.348 64.671 62.300 0.038 0.000 1.027 30 V CB -0.918 30.917 31.823 0.020 0.000 0.646 30 V HN 0.073 nan 8.190 nan 0.000 0.447 31 D N -0.485 119.923 120.400 0.013 0.000 2.117 31 D HA -0.186 4.455 4.640 0.002 0.000 0.197 31 D C 2.170 178.472 176.300 0.003 0.000 0.987 31 D CA 1.570 55.577 54.000 0.012 0.000 0.829 31 D CB -0.054 40.755 40.800 0.015 0.000 0.961 31 D HN 0.526 nan 8.370 nan 0.000 0.460 32 E N 1.555 121.742 120.200 -0.022 0.000 2.038 32 E HA -0.170 4.181 4.350 0.002 0.000 0.195 32 E C 2.270 178.846 176.600 -0.041 0.000 1.000 32 E CA 0.925 57.293 56.400 -0.053 0.000 0.803 32 E CB -0.517 29.080 29.700 -0.171 0.000 0.750 32 E HN 0.470 nan 8.360 nan 0.000 0.448 33 I N -1.103 119.422 120.570 -0.074 0.000 2.493 33 I HA -0.167 4.004 4.170 0.002 0.000 0.254 33 I C 1.973 178.107 176.117 0.028 0.000 1.160 33 I CA 0.969 62.272 61.300 0.004 0.000 1.445 33 I CB -0.139 37.876 38.000 0.024 0.000 1.086 33 I HN 0.127 nan 8.210 nan 0.000 0.433 34 L N 1.619 122.856 121.223 0.024 0.000 2.017 34 L HA -0.225 4.116 4.340 0.002 0.000 0.208 34 L C 2.745 179.649 176.870 0.055 0.000 1.073 34 L CA 2.178 57.042 54.840 0.040 0.000 0.745 34 L CB -0.633 41.446 42.059 0.033 0.000 0.894 34 L HN 0.362 nan 8.230 nan 0.000 0.432 35 K N 0.610 121.039 120.400 0.048 0.000 2.097 35 K HA -0.131 4.190 4.320 0.002 0.000 0.205 35 K C 1.814 178.461 176.600 0.078 0.000 1.050 35 K CA 1.582 57.903 56.287 0.057 0.000 0.938 35 K CB -0.582 31.945 32.500 0.045 0.000 0.718 35 K HN 0.197 nan 8.250 nan 0.000 0.442 36 L N 0.774 122.044 121.223 0.078 0.000 2.093 36 L HA -0.087 4.254 4.340 0.002 0.000 0.208 36 L C 2.156 179.112 176.870 0.144 0.000 1.085 36 L CA 1.718 56.618 54.840 0.100 0.000 0.755 36 L CB -0.555 41.558 42.059 0.089 0.000 0.904 36 L HN 0.363 nan 8.230 nan 0.000 0.435 37 D N -0.924 119.549 120.400 0.122 0.000 2.269 37 D HA -0.142 4.499 4.640 0.002 0.000 0.208 37 D C 1.876 178.340 176.300 0.273 0.000 0.963 37 D CA 1.150 55.262 54.000 0.187 0.000 0.864 37 D CB 0.303 41.161 40.800 0.098 0.000 0.936 37 D HN 0.138 nan 8.370 nan 0.000 0.505 38 T N -0.579 114.080 114.554 0.174 0.000 2.809 38 T HA -0.110 4.241 4.350 0.002 0.000 0.260 38 T C 1.686 176.468 174.700 0.137 0.000 1.039 38 T CA 1.038 63.222 62.100 0.139 0.000 1.141 38 T CB -0.284 68.638 68.868 0.090 0.000 0.869 38 T HN 0.282 nan 8.240 nan 0.000 0.437 39 E N -0.162 120.122 120.200 0.140 0.000 2.051 39 E HA -0.197 4.154 4.350 0.002 0.000 0.192 39 E C 2.012 178.703 176.600 0.152 0.000 0.991 39 E CA 1.267 57.739 56.400 0.119 0.000 0.799 39 E CB -0.232 29.535 29.700 0.113 0.000 0.748 39 E HN 0.612 nan 8.360 nan 0.000 0.449 40 W N 1.637 122.951 121.300 0.024 0.000 2.317 40 W HA -0.202 4.459 4.660 0.002 0.000 0.318 40 W C 2.275 178.807 176.519 0.021 0.000 1.227 40 W CA 2.232 59.591 57.345 0.024 0.000 1.269 40 W CB -0.212 29.267 29.460 0.031 0.000 1.155 40 W HN -0.042 nan 8.180 nan 0.000 0.484 41 R N -0.753 119.814 120.500 0.111 0.000 2.096 41 R HA -0.124 4.217 4.340 0.002 0.000 0.235 41 R C 2.140 178.351 176.300 -0.149 0.000 1.127 41 R CA 2.077 58.103 56.100 -0.123 0.000 0.968 41 R CB -0.928 29.429 30.300 0.094 0.000 0.861 41 R HN 0.201 nan 8.270 nan 0.000 0.440 42 T N 1.074 115.597 114.554 -0.052 0.000 2.701 42 T HA -0.092 4.259 4.350 0.002 0.000 0.263 42 T C 1.630 176.279 174.700 -0.084 0.000 1.040 42 T CA 1.116 63.185 62.100 -0.051 0.000 1.147 42 T CB -0.051 68.813 68.868 -0.007 0.000 0.865 42 T HN 0.252 nan 8.240 nan 0.000 0.426 43 K N 0.607 120.958 120.400 -0.081 0.000 2.160 43 K HA -0.071 4.250 4.320 0.002 0.000 0.206 43 K C 2.117 178.630 176.600 -0.145 0.000 1.047 43 K CA 0.851 57.086 56.287 -0.086 0.000 0.930 43 K CB -0.357 32.109 32.500 -0.057 0.000 0.720 43 K HN 0.112 nan 8.250 nan 0.000 0.450 44 L N 1.619 122.688 121.223 -0.257 0.000 2.046 44 L HA -0.178 4.163 4.340 0.002 0.000 0.208 44 L C 2.290 179.045 176.870 -0.191 0.000 1.077 44 L CA 1.738 56.394 54.840 -0.306 0.000 0.747 44 L CB -0.548 41.183 42.059 -0.548 0.000 0.896 44 L HN 0.005 nan 8.230 nan 0.000 0.432 45 K N -0.400 119.906 120.400 -0.157 0.000 2.002 45 K HA -0.179 4.142 4.320 0.002 0.000 0.209 45 K C 2.092 178.648 176.600 -0.074 0.000 1.048 45 K CA 1.365 57.591 56.287 -0.102 0.000 0.930 45 K CB -0.279 32.175 32.500 -0.077 0.000 0.714 45 K HN 0.140 nan 8.250 nan 0.000 0.438 46 E N 0.575 120.735 120.200 -0.066 0.000 2.065 46 E HA -0.206 4.145 4.350 0.002 0.000 0.201 46 E C 1.988 178.564 176.600 -0.040 0.000 1.016 46 E CA 1.494 57.868 56.400 -0.044 0.000 0.818 46 E CB -0.273 29.404 29.700 -0.039 0.000 0.749 46 E HN 0.288 nan 8.360 nan 0.000 0.453 47 I N 1.367 121.903 120.570 -0.057 0.000 2.087 47 I HA -0.327 3.844 4.170 0.002 0.000 0.240 47 I C 1.952 178.050 176.117 -0.032 0.000 1.054 47 I CA 1.602 62.874 61.300 -0.047 0.000 1.311 47 I CB -1.571 36.388 38.000 -0.068 0.000 1.024 47 I HN 0.108 nan 8.210 nan 0.000 0.402 48 N N 0.338 119.012 118.700 -0.043 0.000 2.166 48 N HA -0.155 4.586 4.740 0.002 0.000 0.186 48 N C 1.937 177.449 175.510 0.004 0.000 1.019 48 N CA 0.877 53.912 53.050 -0.025 0.000 0.856 48 N CB -0.322 38.133 38.487 -0.053 0.000 0.993 48 N HN 0.267 nan 8.380 nan 0.000 0.426 49 R N 0.803 121.299 120.500 -0.007 0.000 2.103 49 R HA -0.119 4.222 4.340 0.002 0.000 0.234 49 R C 1.941 178.265 176.300 0.040 0.000 1.132 49 R CA 1.409 57.518 56.100 0.015 0.000 0.925 49 R CB -0.626 29.672 30.300 -0.002 0.000 0.842 49 R HN 0.209 nan 8.270 nan 0.000 0.430 50 L N 0.160 121.394 121.223 0.017 0.000 2.043 50 L HA -0.231 4.110 4.340 0.002 0.000 0.212 50 L C 2.877 179.761 176.870 0.024 0.000 1.075 50 L CA 1.674 56.523 54.840 0.015 0.000 0.752 50 L CB -0.457 41.603 42.059 0.001 0.000 0.891 50 L HN 0.259 nan 8.230 nan 0.000 0.432 51 R N -1.165 119.353 120.500 0.031 0.000 2.080 51 R HA -0.224 4.117 4.340 0.002 0.000 0.236 51 R C 2.406 178.745 176.300 0.065 0.000 1.137 51 R CA 1.796 57.919 56.100 0.037 0.000 0.943 51 R CB -0.491 29.831 30.300 0.036 0.000 0.846 51 R HN 0.325 nan 8.270 nan 0.000 0.431 52 H N 0.330 119.389 119.070 -0.018 0.000 2.421 52 H HA -0.107 4.450 4.556 0.002 0.000 0.298 52 H C 1.923 177.243 175.328 -0.013 0.000 1.087 52 H CA 1.882 57.921 56.048 -0.015 0.000 1.330 52 H CB 0.099 29.852 29.762 -0.016 0.000 1.388 52 H HN 0.298 nan 8.280 nan 0.000 0.526 53 E N 0.179 120.404 120.200 0.041 0.000 2.072 53 E HA -0.194 4.157 4.350 0.002 0.000 0.191 53 E C 2.429 179.004 176.600 -0.042 0.000 0.985 53 E CA 0.670 57.063 56.400 -0.012 0.000 0.801 53 E CB -0.047 29.660 29.700 0.012 0.000 0.750 53 E HN 0.376 nan 8.360 nan 0.000 0.452 54 R N 0.310 120.793 120.500 -0.028 0.000 2.105 54 R HA -0.162 4.179 4.340 0.002 0.000 0.239 54 R C 1.736 178.005 176.300 -0.052 0.000 1.135 54 R CA 1.790 57.871 56.100 -0.031 0.000 0.967 54 R CB -0.173 30.117 30.300 -0.017 0.000 0.861 54 R HN 0.252 nan 8.270 nan 0.000 0.442 55 N N 0.855 119.505 118.700 -0.083 0.000 2.135 55 N HA -0.173 4.568 4.740 0.002 0.000 0.186 55 N C 1.574 177.012 175.510 -0.120 0.000 1.027 55 N CA 1.107 54.093 53.050 -0.105 0.000 0.849 55 N CB -0.289 38.111 38.487 -0.145 0.000 1.002 55 N HN 0.277 nan 8.380 nan 0.000 0.425 56 K N 0.649 120.951 120.400 -0.164 0.000 2.362 56 K HA 0.017 4.338 4.320 0.002 0.000 0.200 56 K C 1.172 177.727 176.600 -0.075 0.000 1.046 56 K CA 0.581 56.788 56.287 -0.133 0.000 0.952 56 K CB 0.180 32.587 32.500 -0.155 0.000 0.753 56 K HN 0.014 nan 8.250 nan 0.000 0.466 57 I N 0.391 120.924 120.570 -0.061 0.000 3.427 57 I HA 0.006 4.177 4.170 0.002 0.000 0.288 57 I C 1.887 177.984 176.117 -0.034 0.000 1.249 57 I CA 0.556 61.833 61.300 -0.039 0.000 1.421 57 I CB -0.268 37.714 38.000 -0.030 0.000 1.086 57 I HN 0.100 nan 8.210 nan 0.000 0.448 58 A N -0.139 122.657 122.820 -0.040 0.000 2.220 58 A HA 0.077 4.398 4.320 0.002 0.000 0.211 58 A C 2.215 179.780 177.584 -0.032 0.000 1.176 58 A CA 0.436 52.454 52.037 -0.032 0.000 0.834 58 A CB -0.179 18.802 19.000 -0.031 0.000 0.868 58 A HN 0.159 nan 8.150 nan 0.000 0.488 59 V N -0.697 119.193 119.914 -0.040 0.000 3.052 59 V HA 0.035 4.156 4.120 0.002 0.000 0.254 59 V C 1.666 177.742 176.094 -0.029 0.000 1.100 59 V CA 1.456 63.735 62.300 -0.036 0.000 1.112 59 V CB -0.099 31.696 31.823 -0.047 0.000 0.738 59 V HN 0.469 nan 8.190 nan 0.000 0.469 60 E N -0.383 119.800 120.200 -0.029 0.000 2.452 60 E HA 0.135 4.486 4.350 0.002 0.000 0.197 60 E C 1.784 178.373 176.600 -0.018 0.000 1.022 60 E CA 0.411 56.798 56.400 -0.022 0.000 0.890 60 E CB 0.696 30.382 29.700 -0.022 0.000 0.918 60 E HN 0.653 nan 8.360 nan 0.000 0.496 61 I N -0.286 120.273 120.570 -0.019 0.000 2.852 61 I HA -0.011 4.160 4.170 0.002 0.000 0.264 61 I C 1.829 177.938 176.117 -0.014 0.000 1.179 61 I CA 0.739 62.030 61.300 -0.015 0.000 1.480 61 I CB 0.232 38.222 38.000 -0.016 0.000 1.111 61 I HN 0.003 nan 8.210 nan 0.000 0.441 62 G N 0.156 108.947 108.800 -0.015 0.000 2.539 62 G HA2 -0.108 3.852 3.960 0.002 0.000 0.215 62 G HA3 -0.108 3.852 3.960 0.002 0.000 0.215 62 G C 1.586 176.479 174.900 -0.012 0.000 1.141 62 G CA -0.067 45.025 45.100 -0.013 0.000 0.806 62 G HN 0.090 nan 8.290 nan 0.000 0.533 63 K N 0.472 120.864 120.400 -0.013 0.000 2.362 63 K HA 0.071 4.392 4.320 0.002 0.000 0.200 63 K C 2.187 178.781 176.600 -0.010 0.000 1.046 63 K CA 0.244 56.524 56.287 -0.012 0.000 0.952 63 K CB -0.025 32.468 32.500 -0.013 0.000 0.753 63 K HN 0.255 nan 8.250 nan 0.000 0.466 64 R N -0.069 120.425 120.500 -0.010 0.000 2.300 64 R HA 0.070 4.411 4.340 0.002 0.000 0.199 64 R C 1.952 178.248 176.300 -0.008 0.000 0.920 64 R CA -0.109 55.986 56.100 -0.008 0.000 1.046 64 R CB 0.153 30.448 30.300 -0.008 0.000 0.984 64 R HN -0.015 nan 8.270 nan 0.000 0.493 65 R N 1.507 122.002 120.500 -0.008 0.000 2.148 65 R HA -0.056 4.285 4.340 0.002 0.000 0.227 65 R C 0.901 177.197 176.300 -0.006 0.000 1.103 65 R CA 1.260 57.356 56.100 -0.007 0.000 0.983 65 R CB 0.261 30.556 30.300 -0.008 0.000 0.874 65 R HN -0.046 nan 8.270 nan 0.000 0.451 66 K N 0.322 120.718 120.400 -0.007 0.000 2.393 66 K HA 0.104 4.424 4.320 0.002 0.000 0.193 66 K C 0.836 177.433 176.600 -0.005 0.000 1.026 66 K CA 0.155 56.438 56.287 -0.006 0.000 1.064 66 K CB 0.745 33.242 32.500 -0.006 0.000 0.833 66 K HN 0.120 nan 8.250 nan 0.000 0.521 67 K N -1.055 119.342 120.400 -0.006 0.000 2.092 67 K HA 0.311 4.632 4.320 0.002 0.000 0.256 67 K C 1.396 177.993 176.600 -0.005 0.000 1.041 67 K CA -0.038 56.246 56.287 -0.005 0.000 1.070 67 K CB 0.701 33.197 32.500 -0.005 0.000 1.707 67 K HN -0.090 nan 8.250 nan 0.000 0.750 68 G N 0.191 108.988 108.800 -0.005 0.000 2.450 68 G HA2 -0.241 3.720 3.960 0.002 0.000 0.220 68 G HA3 -0.241 3.720 3.960 0.002 0.000 0.220 68 G C 0.155 175.052 174.900 -0.005 0.000 1.130 68 G CA 1.252 46.349 45.100 -0.004 0.000 0.760 68 G HN 0.842 nan 8.290 nan 0.000 0.557 69 E N -0.676 119.521 120.200 -0.005 0.000 2.389 69 E HA -0.160 4.191 4.350 0.002 0.000 0.243 69 E C -1.798 174.798 176.600 -0.006 0.000 1.154 69 E CA 0.182 56.579 56.400 -0.006 0.000 0.723 69 E CB -0.784 28.912 29.700 -0.006 0.000 1.261 69 E HN 0.388 nan 8.360 nan 0.000 0.390 70 P HA -0.003 nan 4.420 nan 0.000 0.254 70 P C 1.012 178.309 177.300 -0.006 0.000 1.631 70 P CA 0.533 63.630 63.100 -0.005 0.000 0.861 70 P CB -0.100 31.597 31.700 -0.004 0.000 1.663 71 V N -4.188 115.722 119.914 -0.006 0.000 3.244 71 V HA -0.253 3.868 4.120 0.002 0.000 0.273 71 V C 1.337 177.427 176.094 -0.007 0.000 1.180 71 V CA 1.599 63.895 62.300 -0.007 0.000 1.182 71 V CB -1.091 30.727 31.823 -0.008 0.000 0.796 71 V HN 0.093 nan 8.190 nan 0.000 0.543 72 D N 1.338 121.734 120.400 -0.006 0.000 2.123 72 D HA -0.173 4.468 4.640 0.002 0.000 0.196 72 D C 2.188 178.485 176.300 -0.005 0.000 0.992 72 D CA 2.022 56.019 54.000 -0.005 0.000 0.833 72 D CB -0.153 40.644 40.800 -0.004 0.000 0.954 72 D HN 0.691 nan 8.370 nan 0.000 0.455 73 E N 0.175 120.372 120.200 -0.005 0.000 2.077 73 E HA -0.116 4.235 4.350 0.002 0.000 0.193 73 E C 2.285 178.881 176.600 -0.006 0.000 0.989 73 E CA 0.225 56.622 56.400 -0.005 0.000 0.800 73 E CB -0.108 29.589 29.700 -0.005 0.000 0.746 73 E HN 0.242 nan 8.360 nan 0.000 0.452 74 L N 1.139 122.358 121.223 -0.007 0.000 1.994 74 L HA -0.173 4.168 4.340 0.002 0.000 0.208 74 L C 2.394 179.259 176.870 -0.009 0.000 1.071 74 L CA 0.829 55.664 54.840 -0.009 0.000 0.745 74 L CB -0.201 41.852 42.059 -0.010 0.000 0.892 74 L HN 0.219 nan 8.230 nan 0.000 0.431 75 L N 0.180 121.398 121.223 -0.008 0.000 2.137 75 L HA -0.246 4.095 4.340 0.002 0.000 0.213 75 L C 2.588 179.453 176.870 -0.007 0.000 1.085 75 L CA 2.216 57.051 54.840 -0.008 0.000 0.760 75 L CB -1.335 40.720 42.059 -0.007 0.000 0.893 75 L HN 0.454 nan 8.230 nan 0.000 0.434 76 A N -1.007 121.809 122.820 -0.006 0.000 1.929 76 A HA -0.132 4.189 4.320 0.002 0.000 0.216 76 A C 2.173 179.753 177.584 -0.006 0.000 1.176 76 A CA 0.895 52.928 52.037 -0.006 0.000 0.628 76 A CB -0.203 18.794 19.000 -0.005 0.000 0.816 76 A HN 0.277 nan 8.150 nan 0.000 0.444 77 K N 0.709 121.105 120.400 -0.006 0.000 2.103 77 K HA -0.074 4.246 4.320 0.002 0.000 0.204 77 K C 2.333 178.928 176.600 -0.007 0.000 1.052 77 K CA 1.493 57.776 56.287 -0.006 0.000 0.945 77 K CB -0.729 31.767 32.500 -0.007 0.000 0.722 77 K HN 0.644 nan 8.250 nan 0.000 0.443 78 S N 1.211 116.906 115.700 -0.009 0.000 2.419 78 S HA -0.146 4.325 4.470 0.002 0.000 0.233 78 S C 2.059 176.654 174.600 -0.009 0.000 1.016 78 S CA 0.894 59.088 58.200 -0.010 0.000 0.974 78 S CB -0.118 63.074 63.200 -0.012 0.000 0.786 78 S HN 0.228 nan 8.310 nan 0.000 0.492 79 R N 0.927 121.423 120.500 -0.007 0.000 2.173 79 R HA 0.057 4.398 4.340 0.002 0.000 0.208 79 R C 1.524 177.821 176.300 -0.005 0.000 1.035 79 R CA 0.931 57.028 56.100 -0.006 0.000 1.004 79 R CB -0.128 30.169 30.300 -0.005 0.000 0.917 79 R HN 0.406 nan 8.270 nan 0.000 0.462 80 E N 0.869 121.066 120.200 -0.005 0.000 2.152 80 E HA -0.112 4.239 4.350 0.002 0.000 0.192 80 E C 2.093 178.691 176.600 -0.004 0.000 0.983 80 E CA 0.737 57.135 56.400 -0.004 0.000 0.818 80 E CB -0.124 29.574 29.700 -0.004 0.000 0.758 80 E HN 0.406 nan 8.360 nan 0.000 0.467 81 I N 1.264 121.831 120.570 -0.005 0.000 2.113 81 I HA -0.247 3.924 4.170 0.002 0.000 0.238 81 I C 2.669 178.783 176.117 -0.005 0.000 1.070 81 I CA 1.367 62.664 61.300 -0.005 0.000 1.332 81 I CB -0.534 37.463 38.000 -0.006 0.000 1.044 81 I HN 0.013 nan 8.210 nan 0.000 0.402 82 V N -0.383 119.528 119.914 -0.005 0.000 2.407 82 V HA -0.284 3.837 4.120 0.002 0.000 0.248 82 V C 2.447 178.538 176.094 -0.004 0.000 1.055 82 V CA 2.136 64.433 62.300 -0.005 0.000 1.049 82 V CB -0.934 30.886 31.823 -0.005 0.000 0.662 82 V HN 0.432 nan 8.190 nan 0.000 0.455 83 K N 0.170 120.568 120.400 -0.004 0.000 2.147 83 K HA -0.225 4.096 4.320 0.002 0.000 0.205 83 K C 2.404 179.003 176.600 -0.003 0.000 1.049 83 K CA 1.649 57.934 56.287 -0.003 0.000 0.936 83 K CB -0.220 32.278 32.500 -0.003 0.000 0.722 83 K HN 0.424 nan 8.250 nan 0.000 0.446 84 R N 1.264 121.762 120.500 -0.003 0.000 2.062 84 R HA 0.042 4.383 4.340 0.002 0.000 0.231 84 R C 2.007 178.304 176.300 -0.005 0.000 1.136 84 R CA 1.580 57.678 56.100 -0.004 0.000 0.948 84 R CB -0.681 29.617 30.300 -0.004 0.000 0.845 84 R HN 0.299 nan 8.270 nan 0.000 0.430 85 I N -0.085 120.481 120.570 -0.006 0.000 2.194 85 I HA -0.243 3.928 4.170 0.002 0.000 0.246 85 I C 2.206 178.319 176.117 -0.007 0.000 1.093 85 I CA 1.695 62.989 61.300 -0.009 0.000 1.355 85 I CB -0.733 37.262 38.000 -0.007 0.000 1.046 85 I HN 0.427 nan 8.210 nan 0.000 0.413 86 G N 1.242 110.039 108.800 -0.004 0.000 2.433 86 G HA2 -0.255 3.705 3.960 0.002 0.000 0.216 86 G HA3 -0.255 3.705 3.960 0.002 0.000 0.216 86 G C 1.453 176.353 174.900 0.000 0.000 1.186 86 G CA 0.963 46.061 45.100 -0.002 0.000 0.779 86 G HN 0.614 nan 8.290 nan 0.000 0.543 87 E N 0.363 120.563 120.200 0.000 0.000 2.150 87 E HA 0.011 4.362 4.350 0.002 0.000 0.193 87 E C 2.472 179.075 176.600 0.005 0.000 0.985 87 E CA 0.379 56.781 56.400 0.003 0.000 0.814 87 E CB -0.378 29.323 29.700 0.003 0.000 0.752 87 E HN 0.423 nan 8.360 nan 0.000 0.466 88 L N 1.203 122.425 121.223 -0.000 0.000 1.994 88 L HA -0.182 4.159 4.340 0.002 0.000 0.208 88 L C 2.591 179.461 176.870 -0.000 0.000 1.071 88 L CA 1.654 56.492 54.840 -0.004 0.000 0.745 88 L CB -0.423 41.626 42.059 -0.017 0.000 0.892 88 L HN 0.157 nan 8.230 nan 0.000 0.431 89 E N 0.089 120.287 120.200 -0.003 0.000 2.114 89 E HA -0.276 4.075 4.350 0.002 0.000 0.199 89 E C 1.863 178.478 176.600 0.025 0.000 1.008 89 E CA 1.884 58.287 56.400 0.005 0.000 0.810 89 E CB -0.167 29.534 29.700 0.003 0.000 0.739 89 E HN 0.484 nan 8.360 nan 0.000 0.456 90 N N 0.439 119.151 118.700 0.021 0.000 2.188 90 N HA -0.125 4.616 4.740 0.002 0.000 0.184 90 N C 1.472 177.006 175.510 0.039 0.000 1.018 90 N CA 0.993 54.059 53.050 0.026 0.000 0.858 90 N CB 0.024 38.520 38.487 0.015 0.000 0.989 90 N HN 0.213 nan 8.380 nan 0.000 0.426 91 E N 0.115 120.338 120.200 0.038 0.000 2.085 91 E HA -0.145 4.206 4.350 0.002 0.000 0.194 91 E C 1.822 178.478 176.600 0.094 0.000 0.994 91 E CA 0.979 57.410 56.400 0.051 0.000 0.801 91 E CB -0.134 29.590 29.700 0.040 0.000 0.743 91 E HN 0.126 nan 8.360 nan 0.000 0.453 92 V N 1.826 121.800 119.914 0.100 0.000 2.255 92 V HA -0.283 3.838 4.120 0.002 0.000 0.247 92 V C 2.132 178.382 176.094 0.261 0.000 1.051 92 V CA 2.076 64.493 62.300 0.194 0.000 1.018 92 V CB -0.510 31.357 31.823 0.073 0.000 0.641 92 V HN 0.252 nan 8.190 nan 0.000 0.445 93 E N -0.320 119.974 120.200 0.156 0.000 2.118 93 E HA -0.281 4.070 4.350 0.002 0.000 0.195 93 E C 2.278 178.927 176.600 0.082 0.000 0.992 93 E CA 1.405 57.878 56.400 0.122 0.000 0.804 93 E CB -0.183 29.560 29.700 0.072 0.000 0.741 93 E HN 0.737 nan 8.360 nan 0.000 0.458 94 E N 0.841 121.082 120.200 0.068 0.000 2.072 94 E HA -0.210 4.141 4.350 0.002 0.000 0.191 94 E C 2.038 178.661 176.600 0.037 0.000 0.985 94 E CA 0.708 57.128 56.400 0.033 0.000 0.801 94 E CB 0.086 29.801 29.700 0.026 0.000 0.750 94 E HN 0.117 nan 8.360 nan 0.000 0.452 95 L N 1.642 122.923 121.223 0.097 0.000 2.017 95 L HA -0.139 4.202 4.340 0.002 0.000 0.208 95 L C 2.363 179.226 176.870 -0.011 0.000 1.073 95 L CA 1.801 56.701 54.840 0.100 0.000 0.745 95 L CB -0.804 41.408 42.059 0.254 0.000 0.894 95 L HN 0.092 nan 8.230 nan 0.000 0.432 96 K N -0.598 119.786 120.400 -0.027 0.000 2.152 96 K HA -0.196 4.125 4.320 0.002 0.000 0.206 96 K C 2.027 178.563 176.600 -0.107 0.000 1.048 96 K CA 1.301 57.471 56.287 -0.195 0.000 0.933 96 K CB -0.102 32.364 32.500 -0.056 0.000 0.721 96 K HN 0.306 nan 8.250 nan 0.000 0.447 97 K N 0.862 121.233 120.400 -0.050 0.000 2.062 97 K HA -0.075 4.246 4.320 0.002 0.000 0.205 97 K C 1.981 178.541 176.600 -0.066 0.000 1.051 97 K CA 1.058 57.313 56.287 -0.053 0.000 0.941 97 K CB 0.052 32.523 32.500 -0.049 0.000 0.719 97 K HN 0.073 nan 8.250 nan 0.000 0.440 98 K N 1.064 121.415 120.400 -0.083 0.000 2.057 98 K HA -0.104 4.217 4.320 0.002 0.000 0.206 98 K C 2.318 178.867 176.600 -0.084 0.000 1.050 98 K CA 1.390 57.594 56.287 -0.139 0.000 0.935 98 K CB -0.231 32.216 32.500 -0.088 0.000 0.715 98 K HN 0.273 nan 8.250 nan 0.000 0.439 99 I N -0.041 120.522 120.570 -0.012 0.000 2.252 99 I HA -0.217 3.954 4.170 0.002 0.000 0.245 99 I C 1.255 177.412 176.117 0.067 0.000 1.102 99 I CA 1.721 63.060 61.300 0.065 0.000 1.385 99 I CB -0.172 37.789 38.000 -0.065 0.000 1.064 99 I HN -0.049 nan 8.210 nan 0.000 0.414 100 D N 0.551 120.964 120.400 0.022 0.000 2.144 100 D HA -0.234 4.407 4.640 0.002 0.000 0.199 100 D C 1.946 178.340 176.300 0.156 0.000 0.984 100 D CA 1.584 55.662 54.000 0.131 0.000 0.834 100 D CB -0.534 40.321 40.800 0.091 0.000 0.955 100 D HN 0.605 nan 8.370 nan 0.000 0.465 101 Y N 0.320 120.545 120.300 -0.124 0.000 2.151 101 Y HA -0.349 4.202 4.550 0.001 0.000 0.284 101 Y C 1.982 177.751 175.900 -0.219 0.000 1.166 101 Y CA 1.772 59.734 58.100 -0.230 0.000 1.163 101 Y CB -0.485 37.674 38.460 -0.501 0.000 0.974 101 Y HN 0.068 nan 8.280 nan 0.000 0.511 102 Y N -0.839 119.419 120.300 -0.069 0.000 2.206 102 Y HA -0.163 4.388 4.550 0.002 0.000 0.292 102 Y C 2.465 178.360 175.900 -0.009 0.000 1.123 102 Y CA 0.855 58.798 58.100 -0.262 0.000 1.142 102 Y CB -0.418 37.862 38.460 -0.301 0.000 1.006 102 Y HN 0.026 nan 8.280 nan 0.000 0.518 103 L N -1.452 119.884 121.223 0.189 0.000 2.081 103 L HA -0.285 4.056 4.340 0.002 0.000 0.212 103 L C 1.641 178.491 176.870 -0.033 0.000 1.080 103 L CA 1.565 56.449 54.840 0.072 0.000 0.754 103 L CB -0.507 41.559 42.059 0.011 0.000 0.893 103 L HN 0.442 nan 8.230 nan 0.000 0.433 104 W N -0.696 120.513 121.300 -0.152 0.000 3.047 104 W HA 0.026 4.687 4.660 0.002 0.000 0.250 104 W C 2.201 178.497 176.519 -0.372 0.000 1.314 104 W CA 0.105 57.277 57.345 -0.288 0.000 1.540 104 W CB 0.082 29.413 29.460 -0.214 0.000 1.127 104 W HN -0.060 nan 8.180 nan 0.000 0.679 105 R N -0.513 120.022 120.500 0.058 0.000 2.472 105 R HA 0.142 4.483 4.340 0.002 0.000 0.279 105 R C -0.302 176.290 176.300 0.488 0.000 0.953 105 R CA -0.338 55.876 56.100 0.191 0.000 1.088 105 R CB 0.093 30.516 30.300 0.206 0.000 1.197 105 R HN -0.179 nan 8.270 nan 0.000 0.536 106 L N 2.786 124.231 121.223 0.370 0.000 2.276 106 L HA 0.340 4.681 4.340 0.002 0.000 0.286 106 L C -2.036 174.945 176.870 0.185 0.000 1.061 106 L CA -2.629 52.367 54.840 0.259 0.000 0.807 106 L CB 0.982 43.179 42.059 0.230 0.000 1.177 106 L HN -0.073 nan 8.230 nan 0.000 0.429 107 P HA -0.022 nan 4.420 nan 0.000 0.270 107 P C -0.458 176.758 177.300 -0.141 0.000 1.223 107 P CA -0.258 62.585 63.100 -0.427 0.000 0.785 107 P CB 0.660 31.811 31.700 -0.916 0.000 0.923 108 N N 0.806 119.302 118.700 -0.340 0.000 2.479 108 N HA 0.065 4.806 4.740 0.002 0.000 0.257 108 N C 0.042 175.476 175.510 -0.127 0.000 1.232 108 N CA -0.647 52.294 53.050 -0.182 0.000 0.920 108 N CB 0.228 38.451 38.487 -0.439 0.000 1.105 108 N HN 0.214 nan 8.380 nan 0.000 0.444 109 I N 2.585 123.132 120.570 -0.039 0.000 2.471 109 I HA -0.017 4.154 4.170 0.002 0.000 0.286 109 I C 1.239 177.343 176.117 -0.022 0.000 1.079 109 I CA -0.032 61.245 61.300 -0.037 0.000 1.398 109 I CB -0.099 37.898 38.000 -0.005 0.000 1.403 109 I HN 0.561 nan 8.210 nan 0.000 0.530 110 T N 3.852 118.382 114.554 -0.040 0.000 2.899 110 T HA 0.099 4.450 4.350 0.002 0.000 0.295 110 T C 0.195 174.915 174.700 0.032 0.000 1.033 110 T CA -0.442 61.655 62.100 -0.004 0.000 1.084 110 T CB 0.986 69.830 68.868 -0.040 0.000 0.979 110 T HN 0.537 nan 8.240 nan 0.000 0.532 111 H N 4.141 123.204 119.070 -0.011 0.000 2.722 111 H HA 0.171 4.728 4.556 0.002 0.000 0.328 111 H C -1.477 173.777 175.328 -0.123 0.000 1.067 111 H CA -1.994 53.993 56.048 -0.100 0.000 1.447 111 H CB 1.454 31.054 29.762 -0.270 0.000 1.469 111 H HN 0.443 nan 8.280 nan 0.000 0.544 112 P HA -0.239 nan 4.420 nan 0.000 0.219 112 P C 1.259 178.519 177.300 -0.066 0.000 1.151 112 P CA 1.945 64.899 63.100 -0.244 0.000 0.850 112 P CB 0.025 31.523 31.700 -0.335 0.000 0.784 113 S N -0.937 114.837 115.700 0.123 0.000 2.555 113 S HA 0.013 4.484 4.470 0.002 0.000 0.230 113 S C 1.040 175.671 174.600 0.052 0.000 0.978 113 S CA 0.069 58.337 58.200 0.113 0.000 0.934 113 S CB -1.509 61.771 63.200 0.133 0.000 0.766 113 S HN 0.145 nan 8.310 nan 0.000 0.533 114 V N 0.894 120.832 119.914 0.040 0.000 2.439 114 V HA 0.467 4.588 4.120 0.002 0.000 0.271 114 V C -2.310 173.776 176.094 -0.013 0.000 1.040 114 V CA -2.510 59.790 62.300 0.001 0.000 1.002 114 V CB 0.021 31.839 31.823 -0.008 0.000 1.000 114 V HN 0.107 nan 8.190 nan 0.000 0.477 115 P HA 0.181 nan 4.420 nan 0.000 0.271 115 P C -0.095 177.191 177.300 -0.024 0.000 1.216 115 P CA -0.056 63.034 63.100 -0.016 0.000 0.776 115 P CB 1.218 32.911 31.700 -0.011 0.000 0.881 116 V N 2.506 122.404 119.914 -0.026 0.000 2.686 116 V HA 0.591 4.712 4.120 0.002 0.000 0.295 116 V C 1.160 177.239 176.094 -0.024 0.000 1.055 116 V CA 0.858 63.141 62.300 -0.029 0.000 1.050 116 V CB 0.421 32.227 31.823 -0.030 0.000 0.984 116 V HN 1.022 nan 8.190 nan 0.000 0.482 117 G N 3.307 112.092 108.800 -0.025 0.000 2.466 117 G HA2 0.463 4.423 3.960 0.002 0.000 0.291 117 G HA3 0.463 4.423 3.960 0.002 0.000 0.291 117 G C -0.406 174.482 174.900 -0.019 0.000 1.460 117 G CA -0.233 44.855 45.100 -0.020 0.000 0.791 117 G HN 0.553 nan 8.290 nan 0.000 0.505 118 K N -0.471 119.920 120.400 -0.014 0.000 2.276 118 K HA 0.234 4.555 4.320 0.002 0.000 0.198 118 K C 0.639 177.234 176.600 -0.008 0.000 1.052 118 K CA 1.738 58.018 56.287 -0.012 0.000 0.984 118 K CB 0.274 32.769 32.500 -0.009 0.000 0.836 118 K HN 0.742 nan 8.250 nan 0.000 0.490 119 D N -2.256 118.140 120.400 -0.007 0.000 2.921 119 D HA 0.058 4.699 4.640 0.002 0.000 0.329 119 D C 0.362 176.659 176.300 -0.005 0.000 1.293 119 D CA -0.402 53.595 54.000 -0.004 0.000 0.964 119 D CB 0.129 40.929 40.800 -0.001 0.000 1.435 119 D HN -0.180 nan 8.370 nan 0.000 0.548 120 E N -0.134 120.065 120.200 -0.001 0.000 2.114 120 E HA -0.177 4.174 4.350 0.002 0.000 0.199 120 E C 1.543 178.142 176.600 -0.000 0.000 1.008 120 E CA 1.775 58.175 56.400 0.000 0.000 0.810 120 E CB -0.227 29.477 29.700 0.008 0.000 0.739 120 E HN 0.324 nan 8.360 nan 0.000 0.456 121 N N 0.870 119.570 118.700 0.001 0.000 2.205 121 N HA -0.150 4.591 4.740 0.002 0.000 0.186 121 N C 0.546 176.053 175.510 -0.005 0.000 1.015 121 N CA 1.379 54.429 53.050 0.001 0.000 0.862 121 N CB -0.252 38.236 38.487 0.002 0.000 0.986 121 N HN 0.272 nan 8.380 nan 0.000 0.429 122 D N 0.103 120.499 120.400 -0.008 0.000 2.328 122 D HA 0.050 4.691 4.640 0.002 0.000 0.226 122 D C -0.234 176.058 176.300 -0.014 0.000 1.066 122 D CA -0.017 53.976 54.000 -0.011 0.000 0.861 122 D CB -0.149 40.644 40.800 -0.012 0.000 0.912 122 D HN 0.100 nan 8.370 nan 0.000 0.521 123 N N 0.325 119.016 118.700 -0.015 0.000 2.513 123 N HA 0.104 4.845 4.740 0.002 0.000 0.268 123 N C -0.617 174.878 175.510 -0.026 0.000 1.180 123 N CA -0.047 52.992 53.050 -0.019 0.000 0.948 123 N CB 1.272 39.747 38.487 -0.020 0.000 1.083 123 N HN -0.157 nan 8.380 nan 0.000 0.455 124 V N 4.635 124.534 119.914 -0.025 0.000 2.350 124 V HA 0.299 4.420 4.120 0.002 0.000 0.276 124 V C -1.995 174.058 176.094 -0.068 0.000 1.028 124 V CA -1.629 60.652 62.300 -0.032 0.000 0.860 124 V CB 1.340 33.155 31.823 -0.014 0.000 0.990 124 V HN 0.557 nan 8.190 nan 0.000 0.453 125 P HA 0.258 nan 4.420 nan 0.000 0.276 125 P C 0.433 177.609 177.300 -0.207 0.000 1.243 125 P CA 0.119 63.063 63.100 -0.260 0.000 0.768 125 P CB 0.894 32.415 31.700 -0.299 0.000 0.856 126 I N 0.138 120.552 120.570 -0.260 0.000 4.240 126 I HA 0.479 4.650 4.170 0.002 0.000 0.331 126 I C 0.343 176.356 176.117 -0.172 0.000 1.381 126 I CA -0.253 60.959 61.300 -0.148 0.000 1.136 126 I CB 0.448 38.388 38.000 -0.099 0.000 1.137 126 I HN 0.182 nan 8.210 nan 0.000 0.411 127 R N 0.787 121.062 120.500 -0.375 0.000 2.728 127 R HA 0.581 4.922 4.340 0.002 0.000 0.259 127 R C -2.218 173.797 176.300 -0.475 0.000 1.057 127 R CA -0.438 55.530 56.100 -0.219 0.000 0.908 127 R CB 1.701 31.925 30.300 -0.127 0.000 1.259 127 R HN 0.052 nan 8.270 nan 0.000 0.472 128 F N 1.547 121.461 119.950 -0.061 0.000 2.629 128 F HA 0.721 5.249 4.527 0.002 0.000 0.316 128 F C -0.901 174.832 175.800 -0.112 0.000 1.081 128 F CA -0.526 57.407 58.000 -0.112 0.000 0.954 128 F CB 1.919 40.849 39.000 -0.117 0.000 1.337 128 F HN 0.535 nan 8.300 nan 0.000 0.474 129 W N 0.475 121.618 121.300 -0.262 0.000 3.479 129 W HA 0.553 5.214 4.660 0.001 0.000 0.304 129 W C -0.343 176.060 176.519 -0.193 0.000 1.243 129 W CA -0.243 56.901 57.345 -0.335 0.000 1.202 129 W CB 1.785 30.828 29.460 -0.695 0.000 1.346 129 W HN 1.060 nan 8.180 nan 0.000 0.539 130 G N 3.075 111.084 108.800 -1.319 0.000 2.756 130 G HA2 -0.106 3.855 3.960 0.002 0.000 0.678 130 G HA3 -0.106 3.855 3.960 0.002 0.000 0.678 130 G C -1.378 173.262 174.900 -0.433 0.000 1.349 130 G CA -0.539 43.908 45.100 -1.088 0.000 0.847 130 G HN 0.738 nan 8.290 nan 0.000 0.548 131 K N 0.399 120.621 120.400 -0.297 0.000 2.389 131 K HA 0.688 5.009 4.320 0.002 0.000 0.261 131 K C 0.576 177.120 176.600 -0.093 0.000 1.014 131 K CA 0.034 56.227 56.287 -0.158 0.000 0.920 131 K CB 0.771 33.181 32.500 -0.151 0.000 1.149 131 K HN 1.299 nan 8.250 nan 0.000 0.444 132 A N 4.320 127.065 122.820 -0.124 0.000 2.371 132 A HA 0.352 4.673 4.320 0.002 0.000 0.257 132 A C -0.467 176.960 177.584 -0.262 0.000 1.089 132 A CA -0.414 51.467 52.037 -0.259 0.000 0.794 132 A CB 0.386 18.928 19.000 -0.762 0.000 1.029 132 A HN 0.841 nan 8.150 nan 0.000 0.488 133 R N 1.161 121.609 120.500 -0.087 0.000 2.246 133 R HA 0.487 4.828 4.340 0.002 0.000 0.332 133 R C -1.388 174.913 176.300 0.002 0.000 0.974 133 R CA -0.387 55.679 56.100 -0.057 0.000 0.837 133 R CB 1.483 31.781 30.300 -0.003 0.000 1.145 133 R HN 0.437 nan 8.270 nan 0.000 0.467 134 V N 3.321 123.143 119.914 -0.154 0.000 2.417 134 V HA 0.229 4.350 4.120 0.002 0.000 0.291 134 V C -0.340 175.797 176.094 0.071 0.000 1.024 134 V CA -1.102 61.159 62.300 -0.064 0.000 0.861 134 V CB 1.269 32.750 31.823 -0.570 0.000 0.985 134 V HN 0.695 nan 8.190 nan 0.000 0.436 135 W N 5.350 126.640 121.300 -0.016 0.000 2.181 135 W HA 0.232 4.893 4.660 0.002 0.000 0.335 135 W C 1.716 178.175 176.519 -0.101 0.000 1.310 135 W CA -0.834 56.425 57.345 -0.143 0.000 1.226 135 W CB 0.907 30.221 29.460 -0.243 0.000 1.155 135 W HN 0.825 nan 8.180 nan 0.000 0.565 136 K N 2.917 123.025 120.400 -0.486 0.000 2.113 136 K HA -0.145 4.176 4.320 0.002 0.000 0.208 136 K C 1.708 177.873 176.600 -0.725 0.000 1.047 136 K CA 1.767 57.740 56.287 -0.524 0.000 0.928 136 K CB -0.897 31.325 32.500 -0.464 0.000 0.716 136 K HN 0.617 nan 8.250 nan 0.000 0.446 137 G N 0.030 107.877 108.800 -1.589 0.000 2.776 137 G HA2 -0.145 3.815 3.960 0.002 0.000 0.209 137 G HA3 -0.145 3.815 3.960 0.002 0.000 0.209 137 G C 0.495 175.158 174.900 -0.395 0.000 1.145 137 G CA 0.388 44.708 45.100 -1.299 0.000 0.791 137 G HN 0.574 nan 8.290 nan 0.000 0.530 138 H N -1.211 117.811 119.070 -0.081 0.000 2.893 138 H HA 0.293 4.850 4.556 0.001 0.000 0.270 138 H C 2.093 177.490 175.328 0.116 0.000 1.095 138 H CA -0.691 55.453 56.048 0.160 0.000 1.186 138 H CB 0.560 30.545 29.762 0.372 0.000 1.562 138 H HN 0.090 nan 8.280 nan 0.000 0.536 139 L N 1.356 122.638 121.223 0.098 0.000 2.051 139 L HA -0.265 4.076 4.340 0.002 0.000 0.214 139 L C 2.173 179.087 176.870 0.073 0.000 1.076 139 L CA 1.994 56.862 54.840 0.045 0.000 0.758 139 L CB -0.244 41.801 42.059 -0.023 0.000 0.890 139 L HN 0.482 nan 8.230 nan 0.000 0.433 140 E N -0.310 119.925 120.200 0.059 0.000 2.047 140 E HA -0.293 4.058 4.350 0.002 0.000 0.191 140 E C 2.315 178.945 176.600 0.050 0.000 0.987 140 E CA 1.208 57.631 56.400 0.038 0.000 0.799 140 E CB -0.054 29.662 29.700 0.027 0.000 0.752 140 E HN 0.372 nan 8.360 nan 0.000 0.449 141 R N -0.461 120.103 120.500 0.106 0.000 2.115 141 R HA -0.143 4.198 4.340 0.002 0.000 0.230 141 R C 2.269 178.645 176.300 0.128 0.000 1.111 141 R CA 1.295 57.465 56.100 0.116 0.000 0.976 141 R CB -0.338 30.048 30.300 0.143 0.000 0.870 141 R HN 0.229 nan 8.270 nan 0.000 0.445 142 F N 0.704 120.675 119.950 0.036 0.000 2.146 142 F HA -0.113 4.415 4.527 0.001 0.000 0.298 142 F C 1.517 177.203 175.800 -0.191 0.000 1.096 142 F CA 1.362 59.279 58.000 -0.138 0.000 1.275 142 F CB -0.066 38.647 39.000 -0.479 0.000 1.008 142 F HN -0.030 nan 8.300 nan 0.000 0.480 143 L N 0.001 121.014 121.223 -0.350 0.000 2.156 143 L HA -0.116 4.225 4.340 0.002 0.000 0.208 143 L C 2.598 179.288 176.870 -0.299 0.000 1.095 143 L CA 1.025 55.619 54.840 -0.411 0.000 0.770 143 L CB -0.787 41.172 42.059 -0.166 0.000 0.914 143 L HN 0.176 nan 8.230 nan 0.000 0.439 144 E N 0.729 120.833 120.200 -0.160 0.000 2.012 144 E HA -0.271 4.080 4.350 0.002 0.000 0.197 144 E C 2.062 178.608 176.600 -0.090 0.000 1.007 144 E CA 1.740 58.087 56.400 -0.087 0.000 0.816 144 E CB -0.052 29.635 29.700 -0.021 0.000 0.762 144 E HN 0.520 nan 8.360 nan 0.000 0.451 145 Q N -0.150 119.625 119.800 -0.042 0.000 2.369 145 Q HA -0.055 4.286 4.340 0.002 0.000 0.206 145 Q C 1.975 177.930 176.000 -0.075 0.000 0.963 145 Q CA 1.308 57.127 55.803 0.028 0.000 0.894 145 Q CB 0.099 29.015 28.738 0.297 0.000 0.965 145 Q HN 0.247 nan 8.270 nan 0.000 0.475 146 S N -1.054 114.462 115.700 -0.307 0.000 2.517 146 S HA 0.015 4.486 4.470 0.002 0.000 0.214 146 S C 0.766 174.956 174.600 -0.683 0.000 0.991 146 S CA -0.079 57.800 58.200 -0.536 0.000 0.906 146 S CB 0.356 62.924 63.200 -1.055 0.000 0.789 146 S HN 0.314 nan 8.310 nan 0.000 0.513 147 Q N -0.260 119.309 119.800 -0.385 0.000 2.348 147 Q HA -0.206 4.135 4.340 0.002 0.000 0.221 147 Q C 0.890 176.694 176.000 -0.327 0.000 0.735 147 Q CA 0.653 56.281 55.803 -0.291 0.000 1.351 147 Q CB -2.125 26.477 28.738 -0.227 0.000 1.640 147 Q HN 1.241 nan 8.270 nan 0.000 0.667 148 G N 0.254 108.812 108.800 -0.404 0.000 2.179 148 G HA2 -0.344 3.617 3.960 0.002 0.000 0.257 148 G HA3 -0.344 3.617 3.960 0.002 0.000 0.257 148 G C 0.366 175.104 174.900 -0.270 0.000 1.010 148 G CA 0.870 45.809 45.100 -0.269 0.000 0.736 148 G HN 0.383 nan 8.290 nan 0.000 0.513 149 K N -1.097 119.013 120.400 -0.484 0.000 2.373 149 K HA 0.421 4.742 4.320 0.002 0.000 0.202 149 K C 0.800 177.150 176.600 -0.417 0.000 1.025 149 K CA -0.058 55.962 56.287 -0.445 0.000 1.115 149 K CB 0.502 32.657 32.500 -0.576 0.000 0.858 149 K HN 0.503 nan 8.250 nan 0.000 0.525 150 M N 1.335 120.719 119.600 -0.360 0.000 2.311 150 M HA 0.231 4.712 4.480 0.002 0.000 0.325 150 M C -0.954 175.392 176.300 0.077 0.000 1.061 150 M CA -0.686 54.524 55.300 -0.151 0.000 0.957 150 M CB 1.626 34.147 32.600 -0.133 0.000 1.646 150 M HN -0.209 nan 8.290 nan 0.000 0.434 151 E N 3.421 123.630 120.200 0.015 0.000 2.442 151 E HA 0.214 4.565 4.350 0.002 0.000 0.262 151 E C -1.508 175.154 176.600 0.103 0.000 1.004 151 E CA 0.868 57.275 56.400 0.012 0.000 0.928 151 E CB 0.356 29.999 29.700 -0.095 0.000 0.937 151 E HN 0.509 nan 8.360 nan 0.000 0.446 152 Y N -0.493 119.713 120.300 -0.155 0.000 2.853 152 Y HA 0.636 5.187 4.550 0.002 0.000 0.326 152 Y C -1.289 174.459 175.900 -0.253 0.000 1.384 152 Y CA -1.152 56.776 58.100 -0.287 0.000 1.077 152 Y CB 1.294 39.422 38.460 -0.553 0.000 1.395 152 Y HN 0.425 nan 8.280 nan 0.000 0.451 153 E N 1.642 121.722 120.200 -0.199 0.000 2.388 153 E HA 0.344 4.695 4.350 0.002 0.000 0.289 153 E C -1.972 174.562 176.600 -0.109 0.000 0.944 153 E CA -0.739 55.529 56.400 -0.220 0.000 0.792 153 E CB 1.880 31.491 29.700 -0.149 0.000 1.239 153 E HN 0.690 nan 8.360 nan 0.000 0.412 154 I N 4.929 125.438 120.570 -0.101 0.000 2.371 154 I HA 0.242 4.413 4.170 0.002 0.000 0.290 154 I C 0.226 176.304 176.117 -0.065 0.000 1.028 154 I CA -0.427 60.839 61.300 -0.058 0.000 1.345 154 I CB 0.545 38.518 38.000 -0.045 0.000 1.407 154 I HN 0.575 nan 8.210 nan 0.000 0.501 155 L N 6.177 127.351 121.223 -0.083 0.000 2.289 155 L HA 0.284 4.625 4.340 0.002 0.000 0.285 155 L C 1.379 178.234 176.870 -0.026 0.000 1.049 155 L CA -0.474 54.275 54.840 -0.150 0.000 0.804 155 L CB 1.506 43.294 42.059 -0.452 0.000 1.195 155 L HN 0.509 nan 8.230 nan 0.000 0.428 156 E N 2.587 122.824 120.200 0.062 0.000 2.299 156 E HA -0.022 4.329 4.350 0.002 0.000 0.193 156 E C -0.080 176.715 176.600 0.325 0.000 0.998 156 E CA 0.369 56.868 56.400 0.165 0.000 0.851 156 E CB 0.271 30.068 29.700 0.160 0.000 0.795 156 E HN 0.493 nan 8.360 nan 0.000 0.492 157 W N 1.123 122.539 121.300 0.192 0.000 2.448 157 W HA 0.518 5.179 4.660 0.001 0.000 0.339 157 W C 0.044 176.590 176.519 0.045 0.000 1.124 157 W CA -1.201 56.221 57.345 0.128 0.000 1.262 157 W CB 0.411 29.899 29.460 0.046 0.000 1.251 157 W HN -0.342 nan 8.180 nan 0.000 0.597 158 K N 4.833 125.219 120.400 -0.025 0.000 2.310 158 K HA 0.174 4.495 4.320 0.002 0.000 0.290 158 K C -1.940 174.449 176.600 -0.352 0.000 1.077 158 K CA -1.576 54.239 56.287 -0.787 0.000 0.922 158 K CB 0.486 32.362 32.500 -1.040 0.000 1.057 158 K HN 0.118 nan 8.250 nan 0.000 0.479 159 P HA 0.001 nan 4.420 nan 0.000 0.268 159 P C -1.042 176.186 177.300 -0.120 0.000 1.205 159 P CA 0.052 63.011 63.100 -0.235 0.000 0.771 159 P CB 0.826 32.304 31.700 -0.369 0.000 0.858 160 K N 2.019 122.435 120.400 0.027 0.000 2.102 160 K HA 0.390 4.710 4.320 0.002 0.000 0.244 160 K C 0.353 176.927 176.600 -0.043 0.000 1.021 160 K CA -0.847 55.426 56.287 -0.024 0.000 0.913 160 K CB 0.348 32.861 32.500 0.022 0.000 1.062 160 K HN 0.392 nan 8.250 nan 0.000 0.485 161 L N 2.390 123.573 121.223 -0.068 0.000 2.395 161 L HA 0.073 4.414 4.340 0.002 0.000 0.269 161 L C 2.164 179.000 176.870 -0.055 0.000 1.133 161 L CA -0.453 54.344 54.840 -0.072 0.000 0.812 161 L CB 0.653 42.641 42.059 -0.118 0.000 1.125 161 L HN 0.839 nan 8.230 nan 0.000 0.452 162 H N 2.622 121.665 119.070 -0.046 0.000 2.426 162 H HA -0.129 4.428 4.556 0.002 0.000 0.298 162 H C 1.490 176.835 175.328 0.028 0.000 1.107 162 H CA 2.123 58.173 56.048 0.003 0.000 1.298 162 H CB -0.341 29.428 29.762 0.013 0.000 1.377 162 H HN 0.450 nan 8.280 nan 0.000 0.519 163 V N 2.078 121.501 119.914 -0.817 0.000 2.343 163 V HA -0.237 3.884 4.120 0.002 0.000 0.247 163 V C 2.153 178.144 176.094 -0.171 0.000 1.051 163 V CA 2.089 64.069 62.300 -0.535 0.000 1.036 163 V CB -0.417 31.093 31.823 -0.521 0.000 0.654 163 V HN 0.372 nan 8.190 nan 0.000 0.451 164 D N 0.222 120.540 120.400 -0.136 0.000 2.149 164 D HA -0.051 4.590 4.640 0.002 0.000 0.201 164 D C 2.213 178.507 176.300 -0.011 0.000 0.972 164 D CA 0.970 54.938 54.000 -0.055 0.000 0.835 164 D CB -0.143 40.624 40.800 -0.054 0.000 0.966 164 D HN 0.356 nan 8.370 nan 0.000 0.476 165 L N 0.501 121.725 121.223 0.001 0.000 2.046 165 L HA -0.141 4.200 4.340 0.002 0.000 0.208 165 L C 2.609 179.510 176.870 0.051 0.000 1.077 165 L CA 0.665 55.529 54.840 0.041 0.000 0.747 165 L CB -0.381 41.723 42.059 0.075 0.000 0.896 165 L HN 0.005 nan 8.230 nan 0.000 0.432 166 L N -0.691 120.571 121.223 0.064 0.000 2.081 166 L HA -0.240 4.101 4.340 0.002 0.000 0.212 166 L C 2.768 179.682 176.870 0.072 0.000 1.080 166 L CA 1.143 56.036 54.840 0.089 0.000 0.754 166 L CB -0.454 41.697 42.059 0.154 0.000 0.893 166 L HN 0.328 nan 8.230 nan 0.000 0.433 167 E N 0.372 120.614 120.200 0.070 0.000 2.028 167 E HA -0.217 4.134 4.350 0.002 0.000 0.191 167 E C 2.213 178.830 176.600 0.028 0.000 0.988 167 E CA 1.701 58.135 56.400 0.057 0.000 0.799 167 E CB -0.153 29.577 29.700 0.050 0.000 0.755 167 E HN 0.629 nan 8.360 nan 0.000 0.447 168 I N -0.816 119.766 120.570 0.020 0.000 2.286 168 I HA -0.226 3.944 4.170 0.002 0.000 0.248 168 I C 1.680 177.800 176.117 0.004 0.000 1.115 168 I CA 1.126 62.431 61.300 0.008 0.000 1.392 168 I CB -0.131 37.871 38.000 0.004 0.000 1.065 168 I HN 0.005 nan 8.210 nan 0.000 0.418 169 L N 2.092 123.323 121.223 0.012 0.000 2.478 169 L HA 0.222 4.563 4.340 0.002 0.000 0.223 169 L C 1.812 178.675 176.870 -0.011 0.000 1.140 169 L CA 1.249 56.090 54.840 0.001 0.000 0.842 169 L CB -1.746 40.323 42.059 0.016 0.000 0.953 169 L HN 0.659 nan 8.230 nan 0.000 0.452 170 G N -0.461 108.338 108.800 -0.002 0.000 2.225 170 G HA2 -0.243 3.718 3.960 0.002 0.000 0.264 170 G HA3 -0.243 3.718 3.960 0.002 0.000 0.264 170 G C 0.969 175.862 174.900 -0.012 0.000 1.060 170 G CA 0.306 45.400 45.100 -0.010 0.000 0.833 170 G HN 0.546 nan 8.290 nan 0.000 0.498 171 G N -1.333 107.468 108.800 0.001 0.000 3.233 171 G HA2 0.756 4.717 3.960 0.002 0.000 0.234 171 G HA3 0.756 4.717 3.960 0.002 0.000 0.234 171 G C 0.392 175.284 174.900 -0.013 0.000 1.137 171 G CA 1.357 46.459 45.100 0.003 0.000 0.763 171 G HN 1.816 nan 8.290 nan 0.000 0.549 172 A N -0.219 122.575 122.820 -0.044 0.000 2.608 172 A HA 0.613 4.934 4.320 0.002 0.000 0.292 172 A C -2.332 175.154 177.584 -0.163 0.000 1.066 172 A CA -0.550 51.394 52.037 -0.156 0.000 0.676 172 A CB 1.776 20.570 19.000 -0.345 0.000 1.277 172 A HN -0.014 nan 8.150 nan 0.000 0.413 173 D N 0.644 120.915 120.400 -0.216 0.000 2.575 173 D HA 0.524 5.164 4.640 0.002 0.000 0.250 173 D C -0.623 175.628 176.300 -0.082 0.000 1.279 173 D CA -0.239 53.703 54.000 -0.098 0.000 0.925 173 D CB 0.832 41.574 40.800 -0.098 0.000 1.261 173 D HN 0.257 nan 8.370 nan 0.000 0.567 174 F N 1.950 122.003 119.950 0.171 0.000 2.317 174 F HA 0.158 4.685 4.527 0.001 0.000 0.290 174 F C 2.516 178.423 175.800 0.178 0.000 1.075 174 F CA 0.564 58.687 58.000 0.205 0.000 1.380 174 F CB -0.093 38.997 39.000 0.150 0.000 1.093 174 F HN 0.490 nan 8.300 nan 0.000 0.524 175 A N 0.887 123.886 122.820 0.299 0.000 1.865 175 A HA -0.223 4.098 4.320 0.002 0.000 0.217 175 A C 2.233 179.916 177.584 0.166 0.000 1.191 175 A CA 1.845 53.998 52.037 0.193 0.000 0.623 175 A CB -0.785 18.290 19.000 0.124 0.000 0.826 175 A HN 0.298 nan 8.150 nan 0.000 0.444 176 R N -0.697 119.874 120.500 0.117 0.000 2.120 176 R HA -0.065 4.276 4.340 0.002 0.000 0.234 176 R C 2.397 178.866 176.300 0.282 0.000 1.123 176 R CA 1.043 57.196 56.100 0.088 0.000 0.975 176 R CB -0.432 29.789 30.300 -0.131 0.000 0.866 176 R HN 0.545 nan 8.270 nan 0.000 0.446 177 A N 1.182 124.254 122.820 0.420 0.000 1.930 177 A HA -0.067 4.254 4.320 0.002 0.000 0.217 177 A C 2.341 180.082 177.584 0.262 0.000 1.175 177 A CA 1.526 53.808 52.037 0.408 0.000 0.627 177 A CB -0.464 18.756 19.000 0.366 0.000 0.815 177 A HN 0.374 nan 8.150 nan 0.000 0.443 178 A N -0.100 122.881 122.820 0.268 0.000 1.969 178 A HA -0.131 4.190 4.320 0.002 0.000 0.218 178 A C 2.100 179.774 177.584 0.151 0.000 1.169 178 A CA 1.897 54.067 52.037 0.222 0.000 0.635 178 A CB -0.404 18.720 19.000 0.207 0.000 0.810 178 A HN 0.585 nan 8.150 nan 0.000 0.445 179 K N -0.546 119.936 120.400 0.136 0.000 2.002 179 K HA -0.080 4.241 4.320 0.002 0.000 0.209 179 K C 1.768 178.408 176.600 0.067 0.000 1.048 179 K CA 1.722 58.064 56.287 0.091 0.000 0.930 179 K CB -0.332 32.216 32.500 0.079 0.000 0.714 179 K HN 0.169 nan 8.250 nan 0.000 0.438 180 V N 0.001 119.961 119.914 0.078 0.000 2.719 180 V HA -0.073 4.048 4.120 0.002 0.000 0.252 180 V C 1.130 177.179 176.094 -0.076 0.000 1.065 180 V CA 1.911 64.225 62.300 0.022 0.000 1.086 180 V CB 0.383 32.253 31.823 0.078 0.000 0.700 180 V HN 0.434 nan 8.190 nan 0.000 0.467 181 S N -1.813 113.830 115.700 -0.095 0.000 2.691 181 S HA 0.582 5.053 4.470 0.002 0.000 0.258 181 S C 0.502 175.074 174.600 -0.046 0.000 1.078 181 S CA 0.425 58.463 58.200 -0.270 0.000 1.000 181 S CB 1.540 64.265 63.200 -0.792 0.000 0.942 181 S HN 0.946 nan 8.310 nan 0.000 0.521 182 G N 1.851 110.737 108.800 0.143 0.000 2.353 182 G HA2 0.110 4.071 3.960 0.002 0.000 0.615 182 G HA3 0.110 4.071 3.960 0.002 0.000 0.615 182 G C -0.437 174.698 174.900 0.391 0.000 1.280 182 G CA -0.512 44.739 45.100 0.253 0.000 1.000 182 G HN 0.768 nan 8.290 nan 0.000 0.516 183 S N -0.635 115.267 115.700 0.337 0.000 2.600 183 S HA 0.593 5.064 4.470 0.002 0.000 0.265 183 S C 1.016 175.829 174.600 0.356 0.000 1.325 183 S CA 0.901 59.288 58.200 0.311 0.000 1.002 183 S CB 0.893 64.217 63.200 0.207 0.000 0.921 183 S HN 1.664 nan 8.310 nan 0.000 0.554 184 R N -0.684 119.954 120.500 0.230 0.000 3.641 184 R HA -0.153 4.188 4.340 0.002 0.000 0.286 184 R C -1.209 175.111 176.300 0.032 0.000 1.153 184 R CA 0.798 56.940 56.100 0.070 0.000 0.775 184 R CB -2.375 27.774 30.300 -0.251 0.000 1.215 184 R HN 0.634 nan 8.270 nan 0.000 0.474 185 F N -0.695 119.453 119.950 0.331 0.000 2.631 185 F HA 0.693 5.221 4.527 0.002 0.000 0.328 185 F C 0.247 176.183 175.800 0.228 0.000 1.067 185 F CA -0.819 57.276 58.000 0.159 0.000 0.969 185 F CB 1.568 40.598 39.000 0.049 0.000 1.332 185 F HN 0.044 nan 8.300 nan 0.000 0.490 186 Y N -1.419 119.048 120.300 0.279 0.000 2.750 186 Y HA 0.634 5.185 4.550 0.002 0.000 0.335 186 Y C -2.390 173.475 175.900 -0.058 0.000 1.252 186 Y CA -2.038 56.108 58.100 0.076 0.000 1.064 186 Y CB 0.824 39.233 38.460 -0.085 0.000 1.321 186 Y HN 0.428 nan 8.280 nan 0.000 0.451 187 Y N 1.485 121.818 120.300 0.056 0.000 2.341 187 Y HA 0.625 5.176 4.550 0.001 0.000 0.338 187 Y C -0.935 175.018 175.900 0.089 0.000 0.965 187 Y CA -0.907 57.217 58.100 0.040 0.000 1.108 187 Y CB 1.878 40.328 38.460 -0.016 0.000 1.180 187 Y HN 0.538 nan 8.280 nan 0.000 0.458 188 L N 4.627 126.025 121.223 0.292 0.000 2.325 188 L HA 0.614 4.955 4.340 0.002 0.000 0.279 188 L C -0.749 176.194 176.870 0.122 0.000 1.054 188 L CA -0.508 54.430 54.840 0.164 0.000 0.804 188 L CB 1.090 43.254 42.059 0.176 0.000 1.200 188 L HN 0.530 nan 8.230 nan 0.000 0.436 189 L N 2.973 124.236 121.223 0.065 0.000 2.327 189 L HA 0.556 4.897 4.340 0.002 0.000 0.258 189 L C 0.479 177.365 176.870 0.027 0.000 1.024 189 L CA -0.941 53.927 54.840 0.048 0.000 0.825 189 L CB 1.770 43.841 42.059 0.020 0.000 1.386 189 L HN 0.737 nan 8.230 nan 0.000 0.417 190 N N 0.570 119.280 118.700 0.016 0.000 1.129 190 N HA -0.313 4.428 4.740 0.002 0.000 0.117 190 N C 0.787 176.287 175.510 -0.018 0.000 0.722 190 N CA 1.755 54.795 53.050 -0.017 0.000 0.850 190 N CB -0.569 37.885 38.487 -0.055 0.000 1.124 190 N HN 0.860 nan 8.380 nan 0.000 0.607 191 E N 0.450 120.580 120.200 -0.116 0.000 2.209 191 E HA -0.165 4.186 4.350 0.002 0.000 0.196 191 E C 1.740 178.401 176.600 0.101 0.000 0.993 191 E CA 1.360 57.668 56.400 -0.155 0.000 0.819 191 E CB -0.272 29.050 29.700 -0.631 0.000 0.745 191 E HN 0.502 nan 8.360 nan 0.000 0.477 192 I N 1.479 122.091 120.570 0.070 0.000 2.361 192 I HA -0.175 3.996 4.170 0.002 0.000 0.251 192 I C 2.540 178.735 176.117 0.130 0.000 1.133 192 I CA 0.595 61.960 61.300 0.109 0.000 1.413 192 I CB -1.096 36.945 38.000 0.067 0.000 1.073 192 I HN -0.036 nan 8.210 nan 0.000 0.424 193 V N 1.051 121.038 119.914 0.121 0.000 2.295 193 V HA -0.248 3.873 4.120 0.002 0.000 0.246 193 V C 2.542 178.736 176.094 0.165 0.000 1.049 193 V CA 1.383 63.765 62.300 0.136 0.000 1.024 193 V CB -0.358 31.537 31.823 0.120 0.000 0.648 193 V HN 0.216 nan 8.190 nan 0.000 0.447 194 I N -0.332 120.361 120.570 0.205 0.000 2.226 194 I HA -0.194 3.977 4.170 0.002 0.000 0.245 194 I C 2.431 178.681 176.117 0.222 0.000 1.100 194 I CA 1.562 63.009 61.300 0.246 0.000 1.374 194 I CB -1.185 37.059 38.000 0.407 0.000 1.057 194 I HN 0.340 nan 8.210 nan 0.000 0.413 195 L N 1.284 122.671 121.223 0.273 0.000 2.042 195 L HA -0.235 4.106 4.340 0.002 0.000 0.210 195 L C 2.282 179.224 176.870 0.119 0.000 1.076 195 L CA 2.002 56.953 54.840 0.186 0.000 0.749 195 L CB -0.926 41.269 42.059 0.225 0.000 0.893 195 L HN 0.261 nan 8.230 nan 0.000 0.432 196 D N -0.431 120.049 120.400 0.134 0.000 2.087 196 D HA -0.230 4.411 4.640 0.002 0.000 0.192 196 D C 2.145 178.520 176.300 0.124 0.000 0.993 196 D CA 2.123 56.201 54.000 0.131 0.000 0.828 196 D CB -0.068 40.826 40.800 0.157 0.000 0.968 196 D HN 0.472 nan 8.370 nan 0.000 0.448 197 L N 0.611 121.910 121.223 0.126 0.000 2.083 197 L HA -0.139 4.202 4.340 0.002 0.000 0.209 197 L C 2.889 179.781 176.870 0.035 0.000 1.083 197 L CA 1.123 56.015 54.840 0.087 0.000 0.752 197 L CB -0.597 41.520 42.059 0.097 0.000 0.899 197 L HN 0.024 nan 8.230 nan 0.000 0.433 198 A N 0.323 123.164 122.820 0.035 0.000 1.940 198 A HA -0.165 4.156 4.320 0.002 0.000 0.219 198 A C 2.284 179.763 177.584 -0.176 0.000 1.176 198 A CA 1.467 53.475 52.037 -0.047 0.000 0.631 198 A CB -0.632 18.374 19.000 0.010 0.000 0.814 198 A HN 0.370 nan 8.150 nan 0.000 0.446 199 L N -0.852 120.336 121.223 -0.057 0.000 2.056 199 L HA -0.137 4.204 4.340 0.002 0.000 0.207 199 L C 2.452 179.293 176.870 -0.049 0.000 1.078 199 L CA 1.059 55.887 54.840 -0.020 0.000 0.749 199 L CB -0.437 41.634 42.059 0.021 0.000 0.901 199 L HN 0.366 nan 8.230 nan 0.000 0.433 200 I N -0.887 119.658 120.570 -0.041 0.000 2.179 200 I HA -0.268 3.903 4.170 0.002 0.000 0.242 200 I C 2.776 178.830 176.117 -0.106 0.000 1.088 200 I CA 0.956 62.222 61.300 -0.056 0.000 1.357 200 I CB -0.281 37.701 38.000 -0.029 0.000 1.051 200 I HN 0.203 nan 8.210 nan 0.000 0.409 201 R N 0.230 120.649 120.500 -0.135 0.000 2.096 201 R HA -0.166 4.174 4.340 0.002 0.000 0.235 201 R C 2.180 178.311 176.300 -0.281 0.000 1.127 201 R CA 1.368 57.380 56.100 -0.147 0.000 0.968 201 R CB -1.024 29.249 30.300 -0.045 0.000 0.861 201 R HN 0.315 nan 8.270 nan 0.000 0.440 202 F N 1.140 120.641 119.950 -0.748 0.000 2.075 202 F HA -0.148 4.380 4.527 0.001 0.000 0.297 202 F C 2.072 177.712 175.800 -0.266 0.000 1.113 202 F CA 1.394 58.998 58.000 -0.661 0.000 1.218 202 F CB -0.751 37.853 39.000 -0.660 0.000 0.984 202 F HN 0.022 nan 8.300 nan 0.000 0.472 203 A N 0.555 123.060 122.820 -0.524 0.000 1.902 203 A HA -0.135 4.186 4.320 0.002 0.000 0.217 203 A C 2.145 179.529 177.584 -0.333 0.000 1.181 203 A CA 1.744 53.465 52.037 -0.527 0.000 0.623 203 A CB -1.213 17.600 19.000 -0.311 0.000 0.818 203 A HN 0.427 nan 8.150 nan 0.000 0.443 204 L N 0.376 121.481 121.223 -0.197 0.000 1.994 204 L HA -0.177 4.164 4.340 0.002 0.000 0.208 204 L C 1.967 178.794 176.870 -0.072 0.000 1.071 204 L CA 2.209 56.990 54.840 -0.098 0.000 0.745 204 L CB -1.187 40.851 42.059 -0.036 0.000 0.892 204 L HN 0.368 nan 8.230 nan 0.000 0.431 205 D N -1.063 119.311 120.400 -0.042 0.000 2.133 205 D HA -0.207 4.434 4.640 0.002 0.000 0.195 205 D C 2.386 178.668 176.300 -0.030 0.000 0.997 205 D CA 0.961 54.978 54.000 0.029 0.000 0.840 205 D CB -0.024 40.873 40.800 0.161 0.000 0.947 205 D HN 0.050 nan 8.370 nan 0.000 0.452 206 R N 0.109 120.515 120.500 -0.157 0.000 2.075 206 R HA 0.020 4.360 4.340 0.002 0.000 0.232 206 R C 2.165 178.379 176.300 -0.143 0.000 1.126 206 R CA 0.437 56.430 56.100 -0.179 0.000 0.963 206 R CB -0.654 29.424 30.300 -0.370 0.000 0.858 206 R HN 0.151 nan 8.270 nan 0.000 0.435 207 L N 0.148 121.254 121.223 -0.195 0.000 2.141 207 L HA -0.061 4.280 4.340 0.002 0.000 0.209 207 L C 2.116 179.015 176.870 0.048 0.000 1.094 207 L CA 1.463 56.173 54.840 -0.216 0.000 0.763 207 L CB -0.729 41.099 42.059 -0.385 0.000 0.908 207 L HN 0.240 nan 8.230 nan 0.000 0.437 208 I N -0.093 120.512 120.570 0.058 0.000 2.226 208 I HA -0.301 3.870 4.170 0.002 0.000 0.245 208 I C 2.342 178.528 176.117 0.115 0.000 1.100 208 I CA 1.088 62.457 61.300 0.116 0.000 1.374 208 I CB -0.105 37.943 38.000 0.080 0.000 1.057 208 I HN 0.307 nan 8.210 nan 0.000 0.413 209 E N 0.866 121.113 120.200 0.078 0.000 2.118 209 E HA -0.247 4.104 4.350 0.002 0.000 0.195 209 E C 1.701 178.365 176.600 0.108 0.000 0.992 209 E CA 1.118 57.563 56.400 0.075 0.000 0.804 209 E CB -0.113 29.617 29.700 0.050 0.000 0.741 209 E HN 0.433 nan 8.360 nan 0.000 0.458 210 K N -0.429 120.062 120.400 0.152 0.000 2.505 210 K HA 0.063 4.384 4.320 0.002 0.000 0.192 210 K C 0.704 177.507 176.600 0.339 0.000 1.025 210 K CA 0.418 56.852 56.287 0.244 0.000 1.086 210 K CB 0.512 33.174 32.500 0.270 0.000 0.840 210 K HN 0.261 nan 8.250 nan 0.000 0.514 211 G N 0.897 109.849 108.800 0.254 0.000 2.132 211 G HA2 -0.244 3.717 3.960 0.002 0.000 0.234 211 G HA3 -0.244 3.717 3.960 0.002 0.000 0.234 211 G C -0.271 174.660 174.900 0.052 0.000 0.989 211 G CA -0.554 44.626 45.100 0.134 0.000 0.676 211 G HN 0.149 nan 8.290 nan 0.000 0.522 212 F N 1.436 121.390 119.950 0.008 0.000 2.396 212 F HA 0.539 5.067 4.527 0.002 0.000 0.343 212 F C 1.250 177.053 175.800 0.005 0.000 1.104 212 F CA -0.222 57.773 58.000 -0.009 0.000 1.161 212 F CB 1.430 40.443 39.000 0.022 0.000 1.146 212 F HN -0.066 nan 8.300 nan 0.000 0.522 213 T N 5.990 120.598 114.554 0.090 0.000 2.761 213 T HA 0.208 4.559 4.350 0.002 0.000 0.296 213 T C -2.425 172.417 174.700 0.236 0.000 0.934 213 T CA -1.091 61.083 62.100 0.124 0.000 1.091 213 T CB 0.474 69.384 68.868 0.070 0.000 0.896 213 T HN 0.235 nan 8.240 nan 0.000 0.515 214 P HA 0.370 nan 4.420 nan 0.000 0.280 214 P C -0.867 176.522 177.300 0.149 0.000 1.244 214 P CA -0.392 62.803 63.100 0.157 0.000 0.784 214 P CB 1.243 33.007 31.700 0.106 0.000 0.913 215 V N 4.326 124.320 119.914 0.133 0.000 2.888 215 V HA 0.542 4.662 4.120 0.002 0.000 0.309 215 V C -1.334 174.797 176.094 0.062 0.000 1.114 215 V CA -1.082 61.269 62.300 0.086 0.000 0.940 215 V CB 2.069 33.927 31.823 0.057 0.000 1.021 215 V HN 0.337 nan 8.190 nan 0.000 0.426 216 I N 8.259 128.857 120.570 0.046 0.000 2.390 216 I HA 0.490 4.661 4.170 0.002 0.000 0.283 216 I C -2.009 174.129 176.117 0.034 0.000 1.016 216 I CA -1.489 59.855 61.300 0.073 0.000 1.151 216 I CB 2.139 40.174 38.000 0.058 0.000 1.293 216 I HN 0.665 nan 8.210 nan 0.000 0.458 217 P HA 0.517 nan 4.420 nan 0.000 0.284 217 P C -2.804 174.491 177.300 -0.008 0.000 1.292 217 P CA -1.898 61.215 63.100 0.022 0.000 0.800 217 P CB 0.207 31.930 31.700 0.039 0.000 1.188 218 P HA 0.201 nan 4.420 nan 0.000 0.278 218 P C 0.017 177.406 177.300 0.149 0.000 1.238 218 P CA 0.138 63.192 63.100 -0.076 0.000 0.794 218 P CB 0.142 31.817 31.700 -0.041 0.000 0.955 219 Y N 0.373 120.692 120.300 0.032 0.000 2.482 219 Y HA 0.229 4.780 4.550 0.001 0.000 0.270 219 Y C 0.883 176.827 175.900 0.073 0.000 1.152 219 Y CA -0.190 57.960 58.100 0.084 0.000 1.292 219 Y CB 0.302 38.847 38.460 0.141 0.000 1.070 219 Y HN 0.191 nan 8.280 nan 0.000 0.528 220 M N 1.151 120.851 119.600 0.167 0.000 2.321 220 M HA 0.453 4.934 4.480 0.002 0.000 0.315 220 M C -0.977 175.382 176.300 0.100 0.000 1.052 220 M CA -0.877 54.488 55.300 0.108 0.000 0.936 220 M CB 2.493 35.116 32.600 0.038 0.000 1.639 220 M HN -0.157 nan 8.290 nan 0.000 0.433 221 V N 0.030 120.029 119.914 0.143 0.000 3.102 221 V HA 0.687 4.808 4.120 0.002 0.000 0.312 221 V C -0.320 175.884 176.094 0.184 0.000 1.135 221 V CA -1.253 61.105 62.300 0.098 0.000 1.022 221 V CB 1.905 33.742 31.823 0.023 0.000 1.056 221 V HN 0.849 nan 8.190 nan 0.000 0.436 222 R N 0.415 120.970 120.500 0.091 0.000 2.679 222 R HA 0.317 4.658 4.340 0.002 0.000 0.269 222 R C 1.444 177.796 176.300 0.088 0.000 1.076 222 R CA -0.170 56.042 56.100 0.186 0.000 1.160 222 R CB 0.516 30.962 30.300 0.244 0.000 1.054 222 R HN 0.815 nan 8.270 nan 0.000 0.507 223 R N 1.333 121.925 120.500 0.153 0.000 2.103 223 R HA -0.206 4.135 4.340 0.002 0.000 0.242 223 R C 2.187 178.436 176.300 -0.084 0.000 1.142 223 R CA 2.195 58.157 56.100 -0.229 0.000 0.960 223 R CB -0.333 29.869 30.300 -0.164 0.000 0.858 223 R HN 0.683 nan 8.270 nan 0.000 0.439 224 F N 0.136 120.067 119.950 -0.031 0.000 2.161 224 F HA -0.194 4.334 4.527 0.002 0.000 0.300 224 F C 1.935 177.772 175.800 0.061 0.000 1.089 224 F CA 1.254 59.258 58.000 0.007 0.000 1.282 224 F CB -0.975 38.034 39.000 0.015 0.000 1.010 224 F HN -0.075 nan 8.300 nan 0.000 0.485 225 V N 0.453 119.821 119.914 -0.910 0.000 2.515 225 V HA -0.142 3.979 4.120 0.002 0.000 0.250 225 V C 2.267 178.211 176.094 -0.250 0.000 1.058 225 V CA 2.098 64.027 62.300 -0.618 0.000 1.064 225 V CB -0.508 30.936 31.823 -0.632 0.000 0.675 225 V HN 0.373 nan 8.190 nan 0.000 0.461 226 E N 0.795 120.882 120.200 -0.189 0.000 2.072 226 E HA -0.191 4.160 4.350 0.002 0.000 0.191 226 E C 2.228 178.813 176.600 -0.026 0.000 0.985 226 E CA 1.886 58.184 56.400 -0.170 0.000 0.801 226 E CB -0.368 29.222 29.700 -0.184 0.000 0.750 226 E HN 0.820 nan 8.360 nan 0.000 0.452 227 E N -0.132 120.197 120.200 0.214 0.000 2.265 227 E HA -0.093 4.258 4.350 0.002 0.000 0.196 227 E C 1.945 178.834 176.600 0.481 0.000 0.996 227 E CA 0.812 57.500 56.400 0.481 0.000 0.832 227 E CB -0.105 29.814 29.700 0.365 0.000 0.756 227 E HN 0.260 nan 8.360 nan 0.000 0.491 228 G N 0.261 109.221 108.800 0.267 0.000 2.494 228 G HA2 -0.128 3.833 3.960 0.002 0.000 0.216 228 G HA3 -0.128 3.833 3.960 0.002 0.000 0.216 228 G C 1.578 176.535 174.900 0.094 0.000 1.140 228 G CA 0.249 45.467 45.100 0.195 0.000 0.801 228 G HN 0.122 nan 8.290 nan 0.000 0.536 229 S N -0.356 115.336 115.700 -0.015 0.000 2.470 229 S HA 0.158 4.629 4.470 0.002 0.000 0.222 229 S C 1.049 175.678 174.600 0.048 0.000 1.024 229 S CA 0.894 59.039 58.200 -0.092 0.000 0.931 229 S CB 0.331 63.156 63.200 -0.626 0.000 0.791 229 S HN 0.542 nan 8.310 nan 0.000 0.513 230 T N 0.226 114.836 114.554 0.093 0.000 2.654 230 T HA 0.528 4.879 4.350 0.002 0.000 0.289 230 T C -0.376 174.536 174.700 0.353 0.000 1.062 230 T CA -0.820 61.391 62.100 0.184 0.000 1.041 230 T CB 1.200 70.086 68.868 0.030 0.000 1.417 230 T HN 0.127 nan 8.240 nan 0.000 0.510 231 S N -0.412 115.419 115.700 0.219 0.000 2.580 231 S HA 0.364 4.835 4.470 0.002 0.000 0.274 231 S C 0.781 175.514 174.600 0.222 0.000 1.329 231 S CA -0.895 57.410 58.200 0.173 0.000 1.036 231 S CB -0.342 62.799 63.200 -0.099 0.000 0.919 231 S HN 0.588 nan 8.310 nan 0.000 0.515 232 F N 0.358 120.427 119.950 0.199 0.000 2.250 232 F HA -0.099 4.429 4.527 0.002 0.000 0.301 232 F C 2.605 178.523 175.800 0.196 0.000 1.077 232 F CA 0.909 59.080 58.000 0.285 0.000 1.348 232 F CB -0.272 38.871 39.000 0.238 0.000 1.040 232 F HN 0.682 nan 8.300 nan 0.000 0.509 233 E N 1.419 121.745 120.200 0.210 0.000 2.114 233 E HA -0.261 4.090 4.350 0.002 0.000 0.199 233 E C 1.350 177.986 176.600 0.060 0.000 1.008 233 E CA 1.944 58.392 56.400 0.081 0.000 0.810 233 E CB -0.359 29.283 29.700 -0.096 0.000 0.739 233 E HN 0.224 nan 8.360 nan 0.000 0.456 234 D N -0.842 119.551 120.400 -0.011 0.000 2.265 234 D HA -0.161 4.480 4.640 0.002 0.000 0.208 234 D C 1.405 177.623 176.300 -0.138 0.000 0.977 234 D CA 0.752 54.692 54.000 -0.100 0.000 0.871 234 D CB -0.339 40.366 40.800 -0.159 0.000 0.925 234 D HN 0.312 nan 8.370 nan 0.000 0.485 235 F N 0.374 120.367 119.950 0.072 0.000 2.293 235 F HA -0.110 4.418 4.527 0.001 0.000 0.300 235 F C 2.365 178.192 175.800 0.045 0.000 1.086 235 F CA 0.847 58.883 58.000 0.060 0.000 1.375 235 F CB 0.090 39.112 39.000 0.038 0.000 1.045 235 F HN -0.067 nan 8.300 nan 0.000 0.516 236 E N 0.287 120.600 120.200 0.188 0.000 2.075 236 E HA -0.118 4.233 4.350 0.002 0.000 0.190 236 E C 1.567 178.193 176.600 0.044 0.000 0.969 236 E CA 1.585 58.052 56.400 0.112 0.000 0.815 236 E CB -0.274 29.489 29.700 0.104 0.000 0.776 236 E HN 0.183 nan 8.360 nan 0.000 0.457 237 D N -0.220 120.194 120.400 0.022 0.000 2.213 237 D HA -0.050 4.591 4.640 0.002 0.000 0.205 237 D C 1.786 178.061 176.300 -0.042 0.000 0.961 237 D CA 1.508 55.503 54.000 -0.008 0.000 0.853 237 D CB 0.882 41.677 40.800 -0.008 0.000 0.967 237 D HN 0.302 nan 8.370 nan 0.000 0.496 238 V N -1.375 118.505 119.914 -0.056 0.000 3.137 238 V HA 0.262 4.383 4.120 0.002 0.000 0.236 238 V C 0.656 176.683 176.094 -0.112 0.000 1.260 238 V CA -0.183 62.074 62.300 -0.072 0.000 1.244 238 V CB 0.341 32.149 31.823 -0.025 0.000 1.016 238 V HN -0.149 nan 8.190 nan 0.000 0.477 239 I N 1.904 122.433 120.570 -0.068 0.000 2.396 239 I HA 0.305 4.476 4.170 0.002 0.000 0.289 239 I C -0.629 175.540 176.117 0.087 0.000 1.056 239 I CA -0.438 60.883 61.300 0.035 0.000 1.365 239 I CB 0.442 38.463 38.000 0.035 0.000 1.407 239 I HN 0.224 nan 8.210 nan 0.000 0.509 240 Y N 6.151 126.553 120.300 0.171 0.000 2.335 240 Y HA 0.236 4.787 4.550 0.002 0.000 0.331 240 Y C 0.531 176.485 175.900 0.090 0.000 1.094 240 Y CA -0.087 58.078 58.100 0.108 0.000 1.253 240 Y CB 0.647 39.127 38.460 0.034 0.000 1.203 240 Y HN 0.467 nan 8.280 nan 0.000 0.508 241 K N 2.669 123.169 120.400 0.166 0.000 2.123 241 K HA 0.596 4.917 4.320 0.002 0.000 0.259 241 K C -1.206 175.296 176.600 -0.164 0.000 0.960 241 K CA -0.852 55.337 56.287 -0.164 0.000 0.872 241 K CB 1.550 33.928 32.500 -0.204 0.000 1.079 241 K HN 0.543 nan 8.250 nan 0.000 0.440 242 V N 3.251 122.998 119.914 -0.279 0.000 2.509 242 V HA 0.183 4.304 4.120 0.002 0.000 0.284 242 V C -0.277 175.719 176.094 -0.164 0.000 1.047 242 V CA -0.338 61.854 62.300 -0.180 0.000 0.952 242 V CB 1.235 32.958 31.823 -0.166 0.000 0.988 242 V HN 0.939 nan 8.190 nan 0.000 0.469 243 E N 4.147 124.283 120.200 -0.107 0.000 2.452 243 E HA 0.031 4.382 4.350 0.002 0.000 0.261 243 E C 0.096 176.647 176.600 -0.081 0.000 0.987 243 E CA 0.655 57.005 56.400 -0.083 0.000 0.926 243 E CB 0.199 29.863 29.700 -0.060 0.000 0.934 243 E HN 0.878 nan 8.360 nan 0.000 0.452 244 D N 2.627 122.985 120.400 -0.069 0.000 2.751 244 D HA -0.190 4.451 4.640 0.002 0.000 0.233 244 D C -0.727 175.537 176.300 -0.061 0.000 1.149 244 D CA 1.172 55.138 54.000 -0.056 0.000 0.682 244 D CB -0.648 40.125 40.800 -0.045 0.000 1.068 244 D HN 0.389 nan 8.370 nan 0.000 0.429 245 E N -0.174 119.976 120.200 -0.084 0.000 2.372 245 E HA 0.184 4.535 4.350 0.002 0.000 0.279 245 E C -0.809 175.733 176.600 -0.095 0.000 0.946 245 E CA -0.608 55.745 56.400 -0.078 0.000 0.769 245 E CB 1.461 31.108 29.700 -0.088 0.000 1.230 245 E HN -0.096 nan 8.360 nan 0.000 0.442 246 D N 2.661 123.049 120.400 -0.020 0.000 2.713 246 D HA 0.294 4.935 4.640 0.002 0.000 0.229 246 D C -0.870 175.487 176.300 0.094 0.000 1.136 246 D CA 0.112 54.155 54.000 0.071 0.000 1.010 246 D CB -0.513 40.359 40.800 0.120 0.000 1.084 246 D HN 0.230 nan 8.370 nan 0.000 0.495 247 L N 1.842 123.012 121.223 -0.087 0.000 2.422 247 L HA 0.477 4.818 4.340 0.002 0.000 0.264 247 L C -1.250 175.440 176.870 -0.300 0.000 0.984 247 L CA -1.080 53.742 54.840 -0.030 0.000 0.819 247 L CB 1.883 43.911 42.059 -0.051 0.000 1.330 247 L HN 0.014 nan 8.230 nan 0.000 0.410 248 Y N 1.843 122.183 120.300 0.066 0.000 2.492 248 Y HA 0.467 5.018 4.550 0.002 0.000 0.346 248 Y C -0.273 175.677 175.900 0.083 0.000 0.997 248 Y CA -0.735 57.426 58.100 0.102 0.000 1.025 248 Y CB 1.932 40.492 38.460 0.168 0.000 1.263 248 Y HN 0.307 nan 8.280 nan 0.000 0.454 249 L N 4.945 126.283 121.223 0.190 0.000 2.410 249 L HA 0.303 4.644 4.340 0.002 0.000 0.273 249 L C 0.281 177.309 176.870 0.263 0.000 1.144 249 L CA -0.400 54.504 54.840 0.107 0.000 0.863 249 L CB 0.297 42.291 42.059 -0.108 0.000 1.140 249 L HN 0.589 nan 8.230 nan 0.000 0.463 250 I N 2.867 123.606 120.570 0.281 0.000 2.529 250 I HA 0.217 4.388 4.170 0.002 0.000 0.284 250 I C -1.710 174.494 176.117 0.146 0.000 1.082 250 I CA -1.415 60.004 61.300 0.200 0.000 1.406 250 I CB 0.852 38.932 38.000 0.134 0.000 1.405 250 I HN 0.443 nan 8.210 nan 0.000 0.548 251 P HA 0.066 nan 4.420 nan 0.000 0.251 251 P C 0.266 177.423 177.300 -0.237 0.000 1.223 251 P CA 0.500 63.549 63.100 -0.084 0.000 0.796 251 P CB 0.379 32.042 31.700 -0.061 0.000 1.068 252 T N -2.625 111.746 114.554 -0.305 0.000 3.033 252 T HA 0.444 4.795 4.350 0.002 0.000 0.362 252 T C 0.461 175.047 174.700 -0.190 0.000 1.723 252 T CA 0.107 62.052 62.100 -0.258 0.000 1.110 252 T CB 0.415 69.154 68.868 -0.214 0.000 1.515 252 T HN -0.170 nan 8.240 nan 0.000 0.484 253 A N 2.007 124.766 122.820 -0.103 0.000 2.131 253 A HA 0.002 4.323 4.320 0.002 0.000 0.220 253 A C 1.929 179.520 177.584 0.013 0.000 1.158 253 A CA 2.130 54.149 52.037 -0.031 0.000 0.665 253 A CB -0.824 18.172 19.000 -0.006 0.000 0.795 253 A HN 0.938 nan 8.150 nan 0.000 0.460 254 E N -0.535 119.703 120.200 0.063 0.000 2.097 254 E HA -0.311 4.040 4.350 0.002 0.000 0.196 254 E C 1.717 178.456 176.600 0.231 0.000 1.000 254 E CA 1.708 58.251 56.400 0.238 0.000 0.804 254 E CB -0.251 29.612 29.700 0.271 0.000 0.740 254 E HN 0.747 nan 8.360 nan 0.000 0.454 255 H N 0.327 119.408 119.070 0.019 0.000 2.270 255 H HA -0.057 4.500 4.556 0.002 0.000 0.299 255 H C -0.682 174.586 175.328 -0.100 0.000 1.077 255 H CA 1.623 57.658 56.048 -0.021 0.000 1.294 255 H CB -1.800 27.956 29.762 -0.010 0.000 1.371 255 H HN 0.364 nan 8.280 nan 0.000 0.491 256 P HA -0.111 nan 4.420 nan 0.000 0.220 256 P C 1.543 178.731 177.300 -0.186 0.000 1.148 256 P CA 0.865 63.927 63.100 -0.064 0.000 0.803 256 P CB 0.123 31.811 31.700 -0.021 0.000 0.782 257 L N -0.032 121.028 121.223 -0.272 0.000 2.141 257 L HA -0.051 4.290 4.340 0.002 0.000 0.209 257 L C 2.643 179.039 176.870 -0.791 0.000 1.094 257 L CA 1.648 56.154 54.840 -0.557 0.000 0.763 257 L CB -1.954 39.733 42.059 -0.620 0.000 0.908 257 L HN -0.040 nan 8.230 nan 0.000 0.437 258 A N -1.082 121.341 122.820 -0.662 0.000 1.930 258 A HA 0.073 4.394 4.320 0.002 0.000 0.215 258 A C 2.349 179.913 177.584 -0.034 0.000 1.176 258 A CA 1.096 52.926 52.037 -0.344 0.000 0.632 258 A CB -1.020 17.988 19.000 0.014 0.000 0.819 258 A HN 0.401 nan 8.150 nan 0.000 0.445 259 G N -0.752 107.996 108.800 -0.086 0.000 2.443 259 G HA2 -0.221 3.740 3.960 0.002 0.000 0.219 259 G HA3 -0.221 3.740 3.960 0.002 0.000 0.219 259 G C 1.536 176.421 174.900 -0.024 0.000 1.131 259 G CA 1.024 46.094 45.100 -0.050 0.000 0.775 259 G HN 0.440 nan 8.290 nan 0.000 0.547 260 M N -0.074 119.448 119.600 -0.130 0.000 2.108 260 M HA -0.155 4.325 4.480 0.002 0.000 0.257 260 M C 1.407 177.493 176.300 -0.357 0.000 1.071 260 M CA 1.406 56.538 55.300 -0.279 0.000 1.093 260 M CB -0.114 32.209 32.600 -0.460 0.000 1.345 260 M HN 0.239 nan 8.290 nan 0.000 0.403 261 H N -0.633 118.470 119.070 0.056 0.000 2.487 261 H HA 0.376 4.933 4.556 0.002 0.000 0.290 261 H C 0.014 175.424 175.328 0.136 0.000 1.081 261 H CA 0.148 56.221 56.048 0.041 0.000 1.116 261 H CB -0.479 29.207 29.762 -0.126 0.000 1.560 261 H HN 0.332 nan 8.280 nan 0.000 0.548 262 A N 1.030 123.992 122.820 0.237 0.000 2.561 262 A HA -0.026 4.295 4.320 0.002 0.000 0.234 262 A C 0.670 178.377 177.584 0.204 0.000 1.055 262 A CA 0.064 52.263 52.037 0.270 0.000 0.756 262 A CB -0.279 18.950 19.000 0.382 0.000 0.986 262 A HN 0.678 nan 8.150 nan 0.000 0.505 263 N N 0.162 118.973 118.700 0.185 0.000 2.714 263 N HA -0.153 4.588 4.740 0.002 0.000 0.253 263 N C -0.767 174.809 175.510 0.111 0.000 1.024 263 N CA 1.783 54.908 53.050 0.125 0.000 0.726 263 N CB -0.845 37.685 38.487 0.072 0.000 0.908 263 N HN 0.830 nan 8.380 nan 0.000 0.542 264 E N -0.239 120.040 120.200 0.131 0.000 2.393 264 E HA 0.509 4.860 4.350 0.002 0.000 0.273 264 E C -0.498 176.149 176.600 0.079 0.000 0.918 264 E CA -0.957 55.504 56.400 0.103 0.000 0.773 264 E CB 1.763 31.545 29.700 0.136 0.000 1.275 264 E HN -0.031 nan 8.360 nan 0.000 0.451 265 I N 3.014 123.611 120.570 0.044 0.000 2.371 265 I HA 0.266 4.437 4.170 0.002 0.000 0.282 265 I C -0.021 176.114 176.117 0.030 0.000 1.031 265 I CA -0.364 60.950 61.300 0.023 0.000 1.180 265 I CB 0.122 38.114 38.000 -0.013 0.000 1.336 265 I HN 0.413 nan 8.210 nan 0.000 0.467 266 L N 4.297 125.552 121.223 0.053 0.000 2.472 266 L HA 0.231 4.572 4.340 0.002 0.000 0.260 266 L C 0.695 177.598 176.870 0.054 0.000 1.209 266 L CA -0.222 54.625 54.840 0.011 0.000 0.817 266 L CB 0.489 42.522 42.059 -0.044 0.000 1.106 266 L HN 0.463 nan 8.230 nan 0.000 0.479 267 D N 0.576 120.986 120.400 0.017 0.000 2.313 267 D HA 0.122 4.763 4.640 0.002 0.000 0.239 267 D C 1.042 177.380 176.300 0.062 0.000 1.142 267 D CA -0.081 53.940 54.000 0.035 0.000 0.847 267 D CB 1.892 42.695 40.800 0.005 0.000 1.082 267 D HN 0.607 nan 8.370 nan 0.000 0.480 268 G N 4.147 113.040 108.800 0.154 0.000 2.507 268 G HA2 -0.331 3.630 3.960 0.002 0.000 0.221 268 G HA3 -0.331 3.630 3.960 0.002 0.000 0.221 268 G C 1.507 176.439 174.900 0.054 0.000 1.119 268 G CA 0.755 45.970 45.100 0.190 0.000 0.751 268 G HN 0.433 nan 8.290 nan 0.000 0.574 269 K N 0.690 121.113 120.400 0.037 0.000 2.211 269 K HA -0.040 4.281 4.320 0.002 0.000 0.204 269 K C 1.935 178.522 176.600 -0.022 0.000 1.047 269 K CA 1.175 57.467 56.287 0.008 0.000 0.935 269 K CB -0.122 32.383 32.500 0.007 0.000 0.728 269 K HN 0.263 nan 8.250 nan 0.000 0.452 270 D N -0.353 120.023 120.400 -0.041 0.000 2.323 270 D HA -0.041 4.600 4.640 0.002 0.000 0.209 270 D C -0.060 176.167 176.300 -0.122 0.000 0.973 270 D CA 0.201 54.151 54.000 -0.082 0.000 0.874 270 D CB 0.085 40.826 40.800 -0.100 0.000 0.930 270 D HN -0.003 nan 8.370 nan 0.000 0.521 271 L N 2.786 123.938 121.223 -0.118 0.000 2.456 271 L HA 0.172 4.513 4.340 0.002 0.000 0.272 271 L C -1.667 175.130 176.870 -0.120 0.000 1.189 271 L CA -1.278 53.465 54.840 -0.161 0.000 0.846 271 L CB -0.243 41.685 42.059 -0.217 0.000 1.111 271 L HN -0.079 nan 8.230 nan 0.000 0.475 272 P HA 0.248 nan 4.420 nan 0.000 0.282 272 P C -1.086 176.005 177.300 -0.349 0.000 1.249 272 P CA -0.602 62.321 63.100 -0.296 0.000 0.806 272 P CB 1.092 32.496 31.700 -0.494 0.000 0.984 273 L N 3.150 124.191 121.223 -0.303 0.000 2.265 273 L HA 0.384 4.725 4.340 0.002 0.000 0.288 273 L C 0.292 176.889 176.870 -0.455 0.000 1.058 273 L CA -0.600 54.017 54.840 -0.371 0.000 0.809 273 L CB 0.427 42.343 42.059 -0.238 0.000 1.179 273 L HN 0.226 nan 8.230 nan 0.000 0.429 274 L N 4.740 125.534 121.223 -0.715 0.000 2.316 274 L HA 0.474 4.815 4.340 0.002 0.000 0.280 274 L C -1.112 175.415 176.870 -0.571 0.000 1.006 274 L CA -0.560 53.775 54.840 -0.841 0.000 0.836 274 L CB 0.918 42.133 42.059 -1.407 0.000 1.221 274 L HN 0.416 nan 8.230 nan 0.000 0.418 275 Y N 2.011 122.399 120.300 0.147 0.000 2.462 275 Y HA 0.546 5.097 4.550 0.002 0.000 0.346 275 Y C -0.199 175.967 175.900 0.444 0.000 0.976 275 Y CA -0.931 57.336 58.100 0.278 0.000 1.044 275 Y CB 2.503 41.109 38.460 0.244 0.000 1.230 275 Y HN 0.187 nan 8.280 nan 0.000 0.455 276 V N 3.280 123.488 119.914 0.490 0.000 2.380 276 V HA 0.830 4.951 4.120 0.002 0.000 0.286 276 V C -0.234 175.977 176.094 0.196 0.000 1.015 276 V CA -0.203 62.268 62.300 0.286 0.000 0.834 276 V CB 0.579 32.487 31.823 0.142 0.000 1.009 276 V HN 0.874 nan 8.190 nan 0.000 0.428 277 G N 5.101 113.994 108.800 0.155 0.000 2.412 277 G HA2 0.642 4.603 3.960 0.002 0.000 0.318 277 G HA3 0.642 4.603 3.960 0.002 0.000 0.318 277 G C -0.996 173.930 174.900 0.044 0.000 1.146 277 G CA -0.534 44.621 45.100 0.092 0.000 0.882 277 G HN 0.922 nan 8.290 nan 0.000 0.501 278 V N 0.376 120.308 119.914 0.029 0.000 2.680 278 V HA 0.877 4.998 4.120 0.002 0.000 0.309 278 V C 0.062 176.131 176.094 -0.040 0.000 1.052 278 V CA -0.397 61.893 62.300 -0.016 0.000 0.908 278 V CB 1.166 32.979 31.823 -0.017 0.000 1.001 278 V HN 1.419 nan 8.190 nan 0.000 0.431 279 S N 3.465 119.068 115.700 -0.162 0.000 2.683 279 S HA 0.547 5.018 4.470 0.002 0.000 0.278 279 S C -3.462 170.836 174.600 -0.502 0.000 1.059 279 S CA -0.932 57.049 58.200 -0.365 0.000 0.847 279 S CB 2.019 65.035 63.200 -0.307 0.000 1.078 279 S HN 0.568 nan 8.310 nan 0.000 0.456 280 P HA 0.581 nan 4.420 nan 0.000 0.276 280 P C -0.723 176.067 177.300 -0.851 0.000 1.252 280 P CA -0.440 62.292 63.100 -0.613 0.000 0.802 280 P CB 0.501 31.861 31.700 -0.567 0.000 1.035 281 C N 1.140 119.763 119.300 -1.128 0.000 2.547 281 C HA 0.621 5.082 4.460 0.002 0.000 0.313 281 C C -0.551 173.769 174.990 -1.117 0.000 1.191 281 C CA -0.314 58.043 59.018 -1.102 0.000 1.474 281 C CB 0.243 27.094 27.740 -1.481 0.000 2.081 281 C HN 0.423 nan 8.230 nan 0.000 0.476 282 F N 3.117 122.974 119.950 -0.156 0.000 2.493 282 F HA 0.700 5.228 4.527 0.001 0.000 0.329 282 F C 0.532 176.475 175.800 0.238 0.000 1.126 282 F CA -0.666 57.394 58.000 0.099 0.000 0.937 282 F CB 1.091 40.183 39.000 0.153 0.000 1.146 282 F HN 0.320 nan 8.300 nan 0.000 0.442 283 R N 2.387 123.181 120.500 0.489 0.000 2.686 283 R HA 0.392 4.733 4.340 0.002 0.000 0.283 283 R C 0.008 176.490 176.300 0.303 0.000 0.978 283 R CA -0.918 55.365 56.100 0.305 0.000 0.897 283 R CB 2.224 32.657 30.300 0.222 0.000 1.192 283 R HN 0.649 nan 8.270 nan 0.000 0.457 284 K N 0.997 121.334 120.400 -0.106 0.000 2.167 284 K HA -0.053 4.268 4.320 0.002 0.000 0.203 284 K C -0.298 176.386 176.600 0.141 0.000 1.052 284 K CA 0.536 56.713 56.287 -0.183 0.000 0.956 284 K CB 0.232 32.505 32.500 -0.378 0.000 0.735 284 K HN 0.495 nan 8.250 nan 0.000 0.451 285 E N -1.091 119.150 120.200 0.069 0.000 2.360 285 E HA -0.254 4.097 4.350 0.002 0.000 0.238 285 E C 0.597 177.231 176.600 0.056 0.000 1.186 285 E CA 0.688 57.114 56.400 0.044 0.000 0.719 285 E CB -1.804 27.892 29.700 -0.007 0.000 1.236 285 E HN 0.465 nan 8.360 nan 0.000 0.386 286 A N -0.031 122.811 122.820 0.037 0.000 1.940 286 A HA -0.067 4.254 4.320 0.002 0.000 0.219 286 A C 2.318 179.923 177.584 0.036 0.000 1.176 286 A CA 1.895 53.956 52.037 0.040 0.000 0.631 286 A CB -0.527 18.484 19.000 0.017 0.000 0.814 286 A HN 0.451 nan 8.150 nan 0.000 0.446 287 G N -1.071 107.742 108.800 0.023 0.000 2.653 287 G HA2 0.158 4.119 3.960 0.002 0.000 0.212 287 G HA3 0.158 4.119 3.960 0.002 0.000 0.212 287 G C 0.817 175.731 174.900 0.023 0.000 1.138 287 G CA 1.594 46.707 45.100 0.021 0.000 0.782 287 G HN 0.751 nan 8.290 nan 0.000 0.535 288 T N -5.129 109.442 114.554 0.029 0.000 2.604 288 T HA 0.740 5.090 4.350 0.002 0.000 0.267 288 T C 0.375 175.102 174.700 0.044 0.000 0.923 288 T CA 0.167 62.283 62.100 0.028 0.000 1.077 288 T CB 1.834 70.710 68.868 0.014 0.000 1.392 288 T HN 0.856 nan 8.240 nan 0.000 0.531 289 A N -0.961 121.882 122.820 0.039 0.000 2.369 289 A HA 0.536 4.857 4.320 0.002 0.000 0.207 289 A C 0.614 178.222 177.584 0.040 0.000 2.758 289 A CA 0.361 52.434 52.037 0.059 0.000 1.508 289 A CB -0.547 18.495 19.000 0.069 0.000 0.717 289 A HN 1.982 nan 8.150 nan 0.000 0.486 290 G N -0.015 108.800 108.800 0.025 0.000 2.160 290 G HA2 0.496 4.457 3.960 0.002 0.000 0.288 290 G HA3 0.496 4.457 3.960 0.002 0.000 0.288 290 G C -0.390 174.514 174.900 0.006 0.000 1.335 290 G CA 0.741 45.849 45.100 0.013 0.000 1.249 290 G HN 0.305 nan 8.290 nan 0.000 0.614 291 K N 0.720 121.120 120.400 -0.001 0.000 2.363 291 K HA 0.325 4.646 4.320 0.002 0.000 0.215 291 K C 0.375 176.964 176.600 -0.018 0.000 1.179 291 K CA 0.390 56.675 56.287 -0.003 0.000 0.856 291 K CB 0.725 33.228 32.500 0.006 0.000 1.371 291 K HN 0.376 nan 8.250 nan 0.000 0.455 292 D N -1.193 119.189 120.400 -0.030 0.000 2.430 292 D HA 0.022 4.663 4.640 0.002 0.000 0.101 292 D C -0.647 175.605 176.300 -0.078 0.000 1.480 292 D CA 0.241 54.206 54.000 -0.058 0.000 1.375 292 D CB 0.395 41.149 40.800 -0.077 0.000 2.356 292 D HN 0.029 nan 8.370 nan 0.000 0.215 293 T N 3.159 117.654 114.554 -0.099 0.000 2.829 293 T HA 0.124 4.475 4.350 0.002 0.000 0.293 293 T C 0.779 175.457 174.700 -0.038 0.000 0.970 293 T CA 0.379 62.422 62.100 -0.095 0.000 1.168 293 T CB 1.013 69.775 68.868 -0.176 0.000 0.911 293 T HN -0.055 nan 8.240 nan 0.000 0.535 294 K N 2.620 122.956 120.400 -0.106 0.000 2.593 294 K HA 0.253 4.574 4.320 0.002 0.000 0.208 294 K C 1.263 177.637 176.600 -0.378 0.000 1.051 294 K CA -0.204 55.972 56.287 -0.185 0.000 1.111 294 K CB 0.969 33.345 32.500 -0.206 0.000 0.849 294 K HN 0.760 nan 8.250 nan 0.000 0.479 295 G N 1.016 109.694 108.800 -0.203 0.000 2.968 295 G HA2 0.180 4.141 3.960 0.002 0.000 0.206 295 G HA3 0.180 4.141 3.960 0.002 0.000 0.206 295 G C 0.707 175.768 174.900 0.269 0.000 2.051 295 G CA -0.313 44.662 45.100 -0.208 0.000 0.773 295 G HN 0.251 nan 8.290 nan 0.000 0.741 296 I N -2.215 118.646 120.570 0.484 0.000 3.707 296 I HA 0.519 4.690 4.170 0.002 0.000 0.330 296 I C 1.125 177.221 176.117 -0.036 0.000 1.572 296 I CA -0.309 61.049 61.300 0.096 0.000 1.104 296 I CB 0.485 38.372 38.000 -0.189 0.000 1.240 296 I HN 0.182 nan 8.210 nan 0.000 0.475 297 F N 2.432 122.309 119.950 -0.121 0.000 2.219 297 F HA 0.272 4.799 4.527 0.001 0.000 0.294 297 F C 1.267 176.940 175.800 -0.211 0.000 1.086 297 F CA 0.614 58.480 58.000 -0.224 0.000 1.330 297 F CB 0.403 39.291 39.000 -0.186 0.000 1.047 297 F HN 0.059 nan 8.300 nan 0.000 0.495 298 R N 1.444 121.898 120.500 -0.076 0.000 2.472 298 R HA 0.472 4.813 4.340 0.002 0.000 0.294 298 R C -1.674 174.538 176.300 -0.146 0.000 1.243 298 R CA -0.377 55.617 56.100 -0.176 0.000 1.023 298 R CB 1.033 31.317 30.300 -0.028 0.000 1.157 298 R HN 0.077 nan 8.270 nan 0.000 0.530 299 V N -0.482 119.332 119.914 -0.166 0.000 3.164 299 V HA 0.469 4.590 4.120 0.002 0.000 0.313 299 V C 0.614 176.601 176.094 -0.177 0.000 1.188 299 V CA -0.784 61.425 62.300 -0.151 0.000 1.058 299 V CB 1.911 33.806 31.823 0.120 0.000 1.110 299 V HN 0.635 nan 8.190 nan 0.000 0.453 300 H N -0.128 118.863 119.070 -0.130 0.000 2.544 300 H HA 0.249 4.806 4.556 0.002 0.000 0.269 300 H C 0.531 175.875 175.328 0.026 0.000 0.970 300 H CA 1.102 57.081 56.048 -0.115 0.000 1.219 300 H CB 0.705 30.121 29.762 -0.577 0.000 1.421 300 H HN 0.756 nan 8.280 nan 0.000 0.555 301 Q N 0.424 120.295 119.800 0.119 0.000 2.263 301 Q HA 0.400 4.741 4.340 0.002 0.000 0.266 301 Q C -1.710 174.384 176.000 0.156 0.000 1.002 301 Q CA -0.768 55.047 55.803 0.020 0.000 0.790 301 Q CB 1.592 30.363 28.738 0.056 0.000 1.272 301 Q HN 0.078 nan 8.270 nan 0.000 0.435 302 F N -0.859 118.975 119.950 -0.194 0.000 2.711 302 F HA 0.554 5.081 4.527 0.001 0.000 0.313 302 F C -1.589 174.145 175.800 -0.111 0.000 1.141 302 F CA -1.093 56.811 58.000 -0.160 0.000 0.941 302 F CB 1.129 40.057 39.000 -0.120 0.000 1.349 302 F HN 0.504 nan 8.300 nan 0.000 0.464 303 H N 0.775 119.865 119.070 0.033 0.000 2.463 303 H HA 0.623 5.180 4.556 0.002 0.000 0.332 303 H C -1.025 174.324 175.328 0.034 0.000 1.127 303 H CA -1.059 54.934 56.048 -0.090 0.000 1.238 303 H CB 2.078 31.824 29.762 -0.026 0.000 1.478 303 H HN 0.631 nan 8.280 nan 0.000 0.499 304 K N 2.349 122.779 120.400 0.050 0.000 2.525 304 K HA 0.335 4.656 4.320 0.002 0.000 0.254 304 K C -1.802 174.802 176.600 0.006 0.000 0.934 304 K CA -0.652 55.684 56.287 0.080 0.000 0.802 304 K CB 2.119 34.700 32.500 0.135 0.000 1.295 304 K HN 0.327 nan 8.250 nan 0.000 0.433 305 V N 3.192 123.113 119.914 0.012 0.000 2.350 305 V HA 0.267 4.388 4.120 0.002 0.000 0.276 305 V C -0.354 175.739 176.094 -0.002 0.000 1.028 305 V CA -0.526 61.764 62.300 -0.016 0.000 0.860 305 V CB 1.036 32.827 31.823 -0.054 0.000 0.990 305 V HN 0.765 nan 8.190 nan 0.000 0.453 306 E N 3.996 124.210 120.200 0.023 0.000 2.204 306 E HA 0.450 4.800 4.350 0.002 0.000 0.276 306 E C -0.659 175.998 176.600 0.095 0.000 0.974 306 E CA -0.407 56.029 56.400 0.060 0.000 0.815 306 E CB 1.362 31.115 29.700 0.089 0.000 1.119 306 E HN 0.670 nan 8.360 nan 0.000 0.393 307 Q N 2.802 122.654 119.800 0.088 0.000 2.271 307 Q HA 0.460 4.801 4.340 0.002 0.000 0.258 307 Q C -1.205 174.946 176.000 0.253 0.000 0.936 307 Q CA -0.628 55.254 55.803 0.132 0.000 0.909 307 Q CB 1.494 30.231 28.738 -0.003 0.000 1.253 307 Q HN 0.483 nan 8.270 nan 0.000 0.440 308 F N 1.974 122.068 119.950 0.240 0.000 2.556 308 F HA 0.589 5.117 4.527 0.002 0.000 0.314 308 F C -1.364 174.505 175.800 0.114 0.000 1.106 308 F CA -0.841 57.248 58.000 0.147 0.000 0.911 308 F CB 1.520 40.612 39.000 0.154 0.000 1.190 308 F HN 0.260 nan 8.300 nan 0.000 0.448 309 V N 5.730 125.426 119.914 -0.363 0.000 2.577 309 V HA 0.345 4.466 4.120 0.002 0.000 0.303 309 V C -1.447 174.453 176.094 -0.323 0.000 1.042 309 V CA -0.867 61.253 62.300 -0.301 0.000 0.872 309 V CB 1.793 33.333 31.823 -0.471 0.000 0.998 309 V HN 0.588 nan 8.190 nan 0.000 0.423 310 Y N 3.242 123.460 120.300 -0.135 0.000 2.331 310 Y HA 0.667 5.218 4.550 0.001 0.000 0.338 310 Y C 0.615 176.356 175.900 -0.265 0.000 0.976 310 Y CA -0.055 58.001 58.100 -0.074 0.000 1.137 310 Y CB 2.023 40.497 38.460 0.023 0.000 1.172 310 Y HN 0.739 nan 8.280 nan 0.000 0.478 311 S N 3.383 119.007 115.700 -0.126 0.000 2.685 311 S HA 0.687 5.158 4.470 0.002 0.000 0.282 311 S C -1.033 173.382 174.600 -0.309 0.000 1.159 311 S CA -1.369 56.695 58.200 -0.227 0.000 0.833 311 S CB 1.509 64.579 63.200 -0.215 0.000 1.151 311 S HN 0.647 nan 8.310 nan 0.000 0.485 312 R N 0.766 121.047 120.500 -0.365 0.000 2.543 312 R HA 0.271 4.612 4.340 0.002 0.000 0.277 312 R C -2.013 174.066 176.300 -0.369 0.000 1.074 312 R CA -1.567 54.232 56.100 -0.503 0.000 1.076 312 R CB -0.330 29.782 30.300 -0.314 0.000 0.993 312 R HN 0.446 nan 8.270 nan 0.000 0.459 313 P HA -0.241 nan 4.420 nan 0.000 0.216 313 P C 0.675 177.823 177.300 -0.254 0.000 1.150 313 P CA 1.306 63.901 63.100 -0.840 0.000 0.843 313 P CB 0.119 31.466 31.700 -0.587 0.000 0.787 314 E N -0.642 119.508 120.200 -0.082 0.000 2.516 314 E HA -0.132 4.219 4.350 0.002 0.000 0.199 314 E C 0.813 177.458 176.600 0.075 0.000 1.069 314 E CA 0.980 57.406 56.400 0.044 0.000 0.876 314 E CB -0.451 29.281 29.700 0.055 0.000 0.843 314 E HN 0.337 nan 8.360 nan 0.000 0.530 315 E N 0.485 120.717 120.200 0.054 0.000 2.541 315 E HA 0.031 4.382 4.350 0.002 0.000 0.219 315 E C 1.860 178.588 176.600 0.213 0.000 0.922 315 E CA 0.749 57.237 56.400 0.146 0.000 1.095 315 E CB 0.426 30.259 29.700 0.222 0.000 1.112 315 E HN 0.296 nan 8.360 nan 0.000 0.516 316 S N 0.110 115.857 115.700 0.078 0.000 2.370 316 S HA -0.201 4.270 4.470 0.002 0.000 0.226 316 S C 1.845 176.394 174.600 -0.084 0.000 1.033 316 S CA 0.929 59.118 58.200 -0.019 0.000 1.011 316 S CB -0.806 62.325 63.200 -0.116 0.000 0.852 316 S HN 0.337 nan 8.310 nan 0.000 0.457 317 W N 2.001 123.401 121.300 0.167 0.000 2.402 317 W HA 0.127 4.788 4.660 0.002 0.000 0.286 317 W C 2.713 179.301 176.519 0.115 0.000 1.221 317 W CA 0.668 58.093 57.345 0.133 0.000 1.257 317 W CB -0.219 29.285 29.460 0.073 0.000 1.120 317 W HN 0.450 nan 8.180 nan 0.000 0.551 318 E N -0.714 119.624 120.200 0.231 0.000 2.150 318 E HA -0.207 4.144 4.350 0.002 0.000 0.193 318 E C 1.703 178.269 176.600 -0.057 0.000 0.985 318 E CA 1.241 57.665 56.400 0.039 0.000 0.814 318 E CB -0.418 29.230 29.700 -0.086 0.000 0.752 318 E HN 0.363 nan 8.360 nan 0.000 0.466 319 W N -0.072 121.278 121.300 0.083 0.000 2.436 319 W HA -0.054 4.607 4.660 0.002 0.000 0.284 319 W C 2.302 178.895 176.519 0.123 0.000 1.225 319 W CA 1.223 58.608 57.345 0.067 0.000 1.271 319 W CB -0.222 29.239 29.460 0.003 0.000 1.114 319 W HN 0.301 nan 8.180 nan 0.000 0.559 320 H N 0.079 119.269 119.070 0.200 0.000 2.290 320 H HA -0.204 4.352 4.556 0.002 0.000 0.298 320 H C 1.949 177.403 175.328 0.209 0.000 1.087 320 H CA 1.700 57.844 56.048 0.160 0.000 1.291 320 H CB 0.214 30.058 29.762 0.136 0.000 1.369 320 H HN -0.054 nan 8.280 nan 0.000 0.492 321 E N 0.623 120.942 120.200 0.198 0.000 2.118 321 E HA -0.132 4.219 4.350 0.002 0.000 0.195 321 E C 2.151 178.750 176.600 -0.003 0.000 0.992 321 E CA 1.307 57.727 56.400 0.034 0.000 0.804 321 E CB 0.074 29.791 29.700 0.027 0.000 0.741 321 E HN 0.518 nan 8.360 nan 0.000 0.458 322 K N 0.001 120.414 120.400 0.022 0.000 2.103 322 K HA -0.007 4.314 4.320 0.002 0.000 0.204 322 K C 2.290 178.954 176.600 0.106 0.000 1.052 322 K CA 1.379 57.671 56.287 0.008 0.000 0.945 322 K CB -0.261 32.171 32.500 -0.113 0.000 0.722 322 K HN 0.327 nan 8.250 nan 0.000 0.443 323 I N -1.126 119.565 120.570 0.202 0.000 2.500 323 I HA -0.105 4.065 4.170 0.002 0.000 0.252 323 I C 2.245 178.397 176.117 0.059 0.000 1.142 323 I CA 0.849 62.247 61.300 0.164 0.000 1.451 323 I CB -0.253 37.879 38.000 0.219 0.000 1.093 323 I HN -0.075 nan 8.210 nan 0.000 0.430 324 I N 1.992 122.590 120.570 0.046 0.000 2.226 324 I HA -0.214 3.957 4.170 0.002 0.000 0.245 324 I C 2.708 178.777 176.117 -0.078 0.000 1.100 324 I CA 1.577 62.862 61.300 -0.026 0.000 1.374 324 I CB -0.490 37.459 38.000 -0.085 0.000 1.057 324 I HN 0.103 nan 8.210 nan 0.000 0.413 325 R N 0.145 120.600 120.500 -0.075 0.000 2.148 325 R HA -0.094 4.247 4.340 0.002 0.000 0.227 325 R C 2.094 178.351 176.300 -0.072 0.000 1.103 325 R CA 1.604 57.656 56.100 -0.080 0.000 0.983 325 R CB -0.528 29.729 30.300 -0.072 0.000 0.874 325 R HN 0.545 nan 8.270 nan 0.000 0.451 326 N N 0.366 119.032 118.700 -0.056 0.000 2.043 326 N HA -0.188 4.553 4.740 0.002 0.000 0.193 326 N C 1.815 177.261 175.510 -0.106 0.000 1.037 326 N CA 1.198 54.196 53.050 -0.087 0.000 0.851 326 N CB -0.128 38.293 38.487 -0.110 0.000 1.027 326 N HN 0.202 nan 8.380 nan 0.000 0.422 327 A N 1.341 124.113 122.820 -0.080 0.000 1.902 327 A HA -0.188 4.133 4.320 0.002 0.000 0.217 327 A C 1.951 179.524 177.584 -0.018 0.000 1.181 327 A CA 1.386 53.403 52.037 -0.033 0.000 0.623 327 A CB -0.479 18.514 19.000 -0.012 0.000 0.818 327 A HN 0.305 nan 8.150 nan 0.000 0.443 328 E N -0.678 119.449 120.200 -0.121 0.000 2.085 328 E HA -0.247 4.104 4.350 0.002 0.000 0.194 328 E C 2.047 178.557 176.600 -0.149 0.000 0.994 328 E CA 1.324 57.595 56.400 -0.216 0.000 0.801 328 E CB -0.160 29.454 29.700 -0.144 0.000 0.743 328 E HN 0.809 nan 8.360 nan 0.000 0.453 329 E N 0.767 120.894 120.200 -0.122 0.000 2.085 329 E HA -0.220 4.131 4.350 0.002 0.000 0.194 329 E C 2.126 178.669 176.600 -0.095 0.000 0.994 329 E CA 0.937 57.265 56.400 -0.121 0.000 0.801 329 E CB -0.016 29.627 29.700 -0.095 0.000 0.743 329 E HN 0.206 nan 8.360 nan 0.000 0.453 330 L N -0.423 120.735 121.223 -0.110 0.000 2.046 330 L HA -0.171 4.170 4.340 0.002 0.000 0.208 330 L C 2.359 179.141 176.870 -0.146 0.000 1.077 330 L CA 1.072 55.835 54.840 -0.129 0.000 0.747 330 L CB -0.442 41.429 42.059 -0.313 0.000 0.896 330 L HN 0.182 nan 8.230 nan 0.000 0.432 331 F N 0.111 120.016 119.950 -0.076 0.000 2.293 331 F HA -0.167 4.360 4.527 0.001 0.000 0.300 331 F C 2.705 178.486 175.800 -0.032 0.000 1.086 331 F CA 1.107 59.082 58.000 -0.041 0.000 1.375 331 F CB -0.308 38.589 39.000 -0.173 0.000 1.045 331 F HN 0.093 nan 8.300 nan 0.000 0.516 332 Q N -0.077 119.641 119.800 -0.137 0.000 2.123 332 Q HA -0.171 4.170 4.340 0.002 0.000 0.199 332 Q C 1.954 177.888 176.000 -0.109 0.000 0.966 332 Q CA 1.429 56.907 55.803 -0.540 0.000 0.845 332 Q CB -0.236 27.933 28.738 -0.948 0.000 0.907 332 Q HN 0.504 nan 8.270 nan 0.000 0.439 333 E N 0.293 120.475 120.200 -0.031 0.000 2.208 333 E HA -0.137 4.214 4.350 0.002 0.000 0.193 333 E C 1.467 178.059 176.600 -0.013 0.000 0.988 333 E CA 0.446 56.856 56.400 0.017 0.000 0.828 333 E CB 0.108 29.854 29.700 0.078 0.000 0.763 333 E HN 0.143 nan 8.360 nan 0.000 0.478 334 L N 0.892 122.118 121.223 0.005 0.000 2.552 334 L HA -0.023 4.318 4.340 0.002 0.000 0.227 334 L C 0.080 177.085 176.870 0.225 0.000 1.146 334 L CA 1.053 55.895 54.840 0.002 0.000 0.858 334 L CB -0.528 41.491 42.059 -0.067 0.000 0.969 334 L HN 0.058 nan 8.230 nan 0.000 0.451 335 E N -0.344 120.043 120.200 0.311 0.000 2.416 335 E HA -0.218 4.133 4.350 0.002 0.000 0.249 335 E C -0.377 176.557 176.600 0.557 0.000 1.124 335 E CA 0.086 56.789 56.400 0.505 0.000 0.732 335 E CB -0.932 29.035 29.700 0.443 0.000 1.286 335 E HN 0.136 nan 8.360 nan 0.000 0.394 336 I N 1.254 122.191 120.570 0.611 0.000 2.330 336 I HA 0.276 4.447 4.170 0.002 0.000 0.289 336 I C -1.800 174.772 176.117 0.757 0.000 1.001 336 I CA -2.401 59.242 61.300 0.571 0.000 1.193 336 I CB 0.505 38.871 38.000 0.610 0.000 1.345 336 I HN -0.125 nan 8.210 nan 0.000 0.461 337 P HA 0.297 nan 4.420 nan 0.000 0.275 337 P C -1.312 176.391 177.300 0.673 0.000 1.228 337 P CA 0.310 63.732 63.100 0.536 0.000 0.786 337 P CB 0.904 32.771 31.700 0.278 0.000 0.927 338 Y N -0.733 119.931 120.300 0.605 0.000 2.788 338 Y HA 0.696 5.246 4.550 0.002 0.000 0.335 338 Y C -1.207 174.940 175.900 0.411 0.000 1.287 338 Y CA -1.388 57.048 58.100 0.559 0.000 1.068 338 Y CB 1.016 39.663 38.460 0.312 0.000 1.340 338 Y HN 0.560 nan 8.280 nan 0.000 0.449 339 R N 1.154 121.870 120.500 0.360 0.000 2.808 339 R HA 0.843 5.184 4.340 0.002 0.000 0.272 339 R C -1.995 174.277 176.300 -0.047 0.000 0.995 339 R CA -0.975 55.001 56.100 -0.206 0.000 0.917 339 R CB 2.410 32.185 30.300 -0.874 0.000 1.217 339 R HN 1.085 nan 8.270 nan 0.000 0.471 340 V N 1.165 120.956 119.914 -0.206 0.000 2.628 340 V HA 0.779 4.900 4.120 0.002 0.000 0.306 340 V C -0.611 175.361 176.094 -0.205 0.000 1.045 340 V CA -0.509 61.715 62.300 -0.126 0.000 0.905 340 V CB 1.841 33.611 31.823 -0.088 0.000 0.997 340 V HN 0.752 nan 8.190 nan 0.000 0.436 341 V N 2.908 122.764 119.914 -0.096 0.000 2.604 341 V HA 0.662 4.783 4.120 0.002 0.000 0.305 341 V C -0.438 175.713 176.094 0.095 0.000 1.043 341 V CA -0.788 61.480 62.300 -0.053 0.000 0.888 341 V CB 1.646 33.424 31.823 -0.076 0.000 0.995 341 V HN 1.005 nan 8.190 nan 0.000 0.429 342 N N 4.544 123.309 118.700 0.108 0.000 2.414 342 N HA 0.320 5.061 4.740 0.002 0.000 0.256 342 N C -0.422 175.102 175.510 0.023 0.000 1.029 342 N CA -0.649 52.485 53.050 0.140 0.000 0.948 342 N CB 0.643 39.223 38.487 0.155 0.000 1.102 342 N HN 0.704 nan 8.380 nan 0.000 0.496 343 I N 3.464 124.027 120.570 -0.012 0.000 2.556 343 I HA 0.028 4.199 4.170 0.002 0.000 0.284 343 I C 1.277 177.375 176.117 -0.033 0.000 1.114 343 I CA -0.694 60.590 61.300 -0.026 0.000 1.418 343 I CB -0.788 37.191 38.000 -0.036 0.000 1.394 343 I HN 0.585 nan 8.210 nan 0.000 0.552 344 C N 4.083 123.368 119.300 -0.026 0.000 2.580 344 C HA 0.308 4.769 4.460 0.002 0.000 0.371 344 C C 2.180 177.149 174.990 -0.035 0.000 1.308 344 C CA 0.061 59.063 59.018 -0.028 0.000 2.428 344 C CB 0.470 28.197 27.740 -0.022 0.000 2.529 344 C HN 0.963 nan 8.230 nan 0.000 0.657 345 T N -0.231 114.300 114.554 -0.039 0.000 2.721 345 T HA -0.115 4.236 4.350 0.002 0.000 0.268 345 T C 1.758 176.433 174.700 -0.043 0.000 1.038 345 T CA 2.056 64.126 62.100 -0.050 0.000 1.145 345 T CB -1.211 67.624 68.868 -0.054 0.000 0.858 345 T HN 1.197 nan 8.240 nan 0.000 0.459 346 G N 0.792 109.574 108.800 -0.030 0.000 2.443 346 G HA2 -0.103 3.858 3.960 0.002 0.000 0.219 346 G HA3 -0.103 3.858 3.960 0.002 0.000 0.219 346 G C 1.246 176.140 174.900 -0.010 0.000 1.131 346 G CA 0.896 45.985 45.100 -0.018 0.000 0.775 346 G HN 0.628 nan 8.290 nan 0.000 0.547 347 D N -1.045 119.345 120.400 -0.016 0.000 2.398 347 D HA 0.101 4.742 4.640 0.002 0.000 0.210 347 D C 2.031 178.317 176.300 -0.023 0.000 1.094 347 D CA -0.400 53.592 54.000 -0.014 0.000 0.839 347 D CB 0.106 40.898 40.800 -0.014 0.000 0.963 347 D HN 0.079 nan 8.370 nan 0.000 0.506 348 L N 0.701 121.904 121.223 -0.033 0.000 2.017 348 L HA 0.203 4.544 4.340 0.002 0.000 0.208 348 L C 1.128 177.964 176.870 -0.057 0.000 1.073 348 L CA 1.985 56.792 54.840 -0.055 0.000 0.745 348 L CB -0.658 41.355 42.059 -0.076 0.000 0.894 348 L HN 0.219 nan 8.230 nan 0.000 0.432 349 G N -4.005 104.785 108.800 -0.017 0.000 2.619 349 G HA2 -0.243 3.718 3.960 0.002 0.000 0.686 349 G HA3 -0.243 3.718 3.960 0.002 0.000 0.686 349 G C -0.191 174.714 174.900 0.009 0.000 1.256 349 G CA -0.103 45.007 45.100 0.017 0.000 0.826 349 G HN 0.069 nan 8.290 nan 0.000 0.619 350 Y N -0.120 120.006 120.300 -0.291 0.000 2.395 350 Y HA 0.163 4.714 4.550 0.002 0.000 0.293 350 Y C 2.948 178.284 175.900 -0.940 0.000 1.123 350 Y CA 1.776 59.609 58.100 -0.444 0.000 1.227 350 Y CB -0.116 38.163 38.460 -0.301 0.000 1.012 350 Y HN 0.912 nan 8.280 nan 0.000 0.552 351 V N -1.124 118.296 119.914 -0.823 0.000 3.354 351 V HA 0.455 4.576 4.120 0.002 0.000 0.258 351 V C 0.925 176.596 176.094 -0.704 0.000 1.159 351 V CA 0.398 61.939 62.300 -1.264 0.000 1.125 351 V CB -0.771 30.516 31.823 -0.893 0.000 0.774 351 V HN 0.119 nan 8.190 nan 0.000 0.464 352 A N -0.168 122.383 122.820 -0.449 0.000 2.340 352 A HA 0.799 5.120 4.320 0.002 0.000 0.268 352 A C 1.172 178.595 177.584 -0.269 0.000 1.100 352 A CA 0.228 52.072 52.037 -0.322 0.000 0.803 352 A CB 1.219 20.079 19.000 -0.234 0.000 1.043 352 A HN 0.965 nan 8.150 nan 0.000 0.488 353 A N 1.121 123.822 122.820 -0.198 0.000 2.140 353 A HA 0.430 4.751 4.320 0.002 0.000 0.209 353 A C 0.779 178.403 177.584 0.067 0.000 1.181 353 A CA 1.065 53.079 52.037 -0.039 0.000 0.824 353 A CB 0.067 19.104 19.000 0.062 0.000 0.879 353 A HN 0.770 nan 8.150 nan 0.000 0.480 354 K N -0.691 119.697 120.400 -0.020 0.000 2.572 354 K HA 0.449 4.770 4.320 0.002 0.000 0.263 354 K C -1.894 174.643 176.600 -0.106 0.000 0.932 354 K CA -0.551 55.736 56.287 -0.001 0.000 0.838 354 K CB 1.414 34.038 32.500 0.205 0.000 1.366 354 K HN 0.096 nan 8.250 nan 0.000 0.425 355 K N 2.983 123.300 120.400 -0.139 0.000 2.498 355 K HA 0.378 4.699 4.320 0.002 0.000 0.254 355 K C -1.902 174.579 176.600 -0.198 0.000 0.933 355 K CA -0.632 55.591 56.287 -0.106 0.000 0.806 355 K CB 1.245 33.702 32.500 -0.072 0.000 1.301 355 K HN 0.502 nan 8.250 nan 0.000 0.432 356 Y N 1.298 121.648 120.300 0.083 0.000 2.393 356 Y HA 0.353 4.904 4.550 0.001 0.000 0.341 356 Y C -0.400 175.474 175.900 -0.043 0.000 0.988 356 Y CA -0.931 57.152 58.100 -0.028 0.000 1.078 356 Y CB 2.076 40.470 38.460 -0.109 0.000 1.203 356 Y HN 0.536 nan 8.280 nan 0.000 0.453 357 D N 2.450 122.914 120.400 0.107 0.000 2.457 357 D HA 0.511 5.152 4.640 0.002 0.000 0.240 357 D C -0.896 175.376 176.300 -0.046 0.000 1.041 357 D CA -0.363 53.641 54.000 0.007 0.000 0.861 357 D CB 2.157 42.950 40.800 -0.011 0.000 1.394 357 D HN 0.359 nan 8.370 nan 0.000 0.473 358 I N 1.454 121.952 120.570 -0.120 0.000 2.339 358 I HA 0.215 4.386 4.170 0.002 0.000 0.290 358 I C -0.033 176.003 176.117 -0.135 0.000 0.994 358 I CA -0.484 60.703 61.300 -0.189 0.000 1.191 358 I CB 1.221 38.958 38.000 -0.438 0.000 1.343 358 I HN 0.067 nan 8.210 nan 0.000 0.458 359 E N 5.637 125.844 120.200 0.013 0.000 2.114 359 E HA 0.528 4.878 4.350 0.002 0.000 0.266 359 E C -0.585 176.235 176.600 0.366 0.000 0.896 359 E CA -0.673 55.813 56.400 0.143 0.000 0.750 359 E CB 1.851 31.652 29.700 0.168 0.000 1.121 359 E HN 0.678 nan 8.360 nan 0.000 0.413 360 A N 4.181 127.132 122.820 0.219 0.000 2.363 360 A HA 0.096 4.417 4.320 0.002 0.000 0.270 360 A C -0.441 177.294 177.584 0.252 0.000 1.121 360 A CA -0.551 51.655 52.037 0.282 0.000 0.800 360 A CB 0.364 19.422 19.000 0.096 0.000 1.052 360 A HN 0.804 nan 8.150 nan 0.000 0.493 361 W N 4.770 126.106 121.300 0.060 0.000 2.251 361 W HA 0.344 5.005 4.660 0.002 0.000 0.327 361 W C -1.310 175.105 176.519 -0.174 0.000 1.361 361 W CA -0.302 56.801 57.345 -0.402 0.000 1.234 361 W CB 0.637 29.861 29.460 -0.393 0.000 1.212 361 W HN 0.425 nan 8.180 nan 0.000 0.557 362 M N 9.322 128.150 119.600 -1.286 0.000 2.027 362 M HA 0.184 4.665 4.480 0.002 0.000 0.329 362 M C -1.785 173.810 176.300 -1.176 0.000 0.971 362 M CA -2.407 52.349 55.300 -0.907 0.000 0.933 362 M CB 0.806 33.060 32.600 -0.576 0.000 1.392 362 M HN 0.162 nan 8.290 nan 0.000 0.394 363 P HA -0.172 nan 4.420 nan 0.000 0.216 363 P C 1.482 178.652 177.300 -0.217 0.000 1.157 363 P CA 1.944 64.849 63.100 -0.324 0.000 0.880 363 P CB 0.294 31.946 31.700 -0.080 0.000 0.791 364 G N -0.599 108.068 108.800 -0.222 0.000 2.402 364 G HA2 -0.252 3.709 3.960 0.002 0.000 0.216 364 G HA3 -0.252 3.709 3.960 0.002 0.000 0.216 364 G C 1.504 176.308 174.900 -0.161 0.000 1.162 364 G CA 0.502 45.512 45.100 -0.150 0.000 0.777 364 G HN 0.317 nan 8.290 nan 0.000 0.539 365 Q N -0.332 119.279 119.800 -0.316 0.000 2.230 365 Q HA 0.136 4.477 4.340 0.002 0.000 0.202 365 Q C 1.707 177.376 176.000 -0.553 0.000 0.963 365 Q CA 0.492 56.076 55.803 -0.365 0.000 0.866 365 Q CB 0.069 28.552 28.738 -0.426 0.000 0.931 365 Q HN 0.530 nan 8.270 nan 0.000 0.452 366 G N 2.151 110.492 108.800 -0.764 0.000 2.225 366 G HA2 -0.281 3.680 3.960 0.002 0.000 0.264 366 G HA3 -0.281 3.680 3.960 0.002 0.000 0.264 366 G C -0.292 174.201 174.900 -0.678 0.000 1.060 366 G CA 0.812 45.311 45.100 -1.001 0.000 0.833 366 G HN 0.364 nan 8.290 nan 0.000 0.498 367 K N -1.837 117.965 120.400 -0.996 0.000 2.658 367 K HA 0.595 4.915 4.320 0.002 0.000 0.293 367 K C -1.010 175.296 176.600 -0.489 0.000 1.026 367 K CA -1.393 54.620 56.287 -0.456 0.000 0.871 367 K CB 0.777 33.178 32.500 -0.165 0.000 1.524 367 K HN 0.013 nan 8.250 nan 0.000 0.400 368 F N 1.529 121.514 119.950 0.059 0.000 2.438 368 F HA 0.384 4.912 4.527 0.002 0.000 0.356 368 F C 0.396 176.198 175.800 0.003 0.000 1.099 368 F CA -0.224 57.840 58.000 0.106 0.000 1.185 368 F CB 0.896 40.016 39.000 0.200 0.000 1.115 368 F HN 0.122 nan 8.300 nan 0.000 0.526 369 R N 1.943 122.531 120.500 0.147 0.000 2.686 369 R HA 0.208 4.549 4.340 0.002 0.000 0.286 369 R C -0.625 175.764 176.300 0.149 0.000 0.969 369 R CA -1.161 55.023 56.100 0.140 0.000 0.898 369 R CB 1.494 31.855 30.300 0.102 0.000 1.183 369 R HN 0.698 nan 8.270 nan 0.000 0.456 370 E N 1.416 121.689 120.200 0.122 0.000 2.529 370 E HA -0.028 4.323 4.350 0.002 0.000 0.259 370 E C -0.340 176.216 176.600 -0.074 0.000 0.966 370 E CA 0.233 56.636 56.400 0.006 0.000 0.937 370 E CB 0.689 30.374 29.700 -0.024 0.000 0.923 370 E HN 0.290 nan 8.360 nan 0.000 0.468 371 V N 4.921 124.737 119.914 -0.164 0.000 3.480 371 V HA 0.162 4.283 4.120 0.002 0.000 0.263 371 V C -0.249 175.708 176.094 -0.230 0.000 1.442 371 V CA 0.584 62.740 62.300 -0.239 0.000 1.053 371 V CB 1.549 33.144 31.823 -0.379 0.000 0.846 371 V HN 0.564 nan 8.190 nan 0.000 0.440 372 V N -0.573 119.207 119.914 -0.223 0.000 3.120 372 V HA 0.861 4.982 4.120 0.002 0.000 0.303 372 V C -1.349 174.689 176.094 -0.094 0.000 1.238 372 V CA 0.340 62.558 62.300 -0.135 0.000 1.008 372 V CB 2.276 34.017 31.823 -0.136 0.000 1.064 372 V HN 0.179 nan 8.190 nan 0.000 0.434 373 S N 4.005 119.679 115.700 -0.043 0.000 2.541 373 S HA 0.942 5.413 4.470 0.002 0.000 0.280 373 S C -0.670 173.946 174.600 0.026 0.000 1.112 373 S CA 0.097 58.291 58.200 -0.010 0.000 0.925 373 S CB 1.622 64.809 63.200 -0.023 0.000 1.067 373 S HN 2.380 nan 8.310 nan 0.000 0.479 374 A N 2.894 125.762 122.820 0.080 0.000 2.374 374 A HA 0.854 5.175 4.320 0.002 0.000 0.305 374 A C -0.500 177.194 177.584 0.184 0.000 1.053 374 A CA -0.598 51.519 52.037 0.133 0.000 0.726 374 A CB 1.722 20.838 19.000 0.194 0.000 1.229 374 A HN 0.823 nan 8.150 nan 0.000 0.431 375 S N 0.713 116.424 115.700 0.017 0.000 2.632 375 S HA 0.559 5.030 4.470 0.002 0.000 0.289 375 S C -0.537 173.749 174.600 -0.524 0.000 1.115 375 S CA -0.833 57.233 58.200 -0.223 0.000 0.889 375 S CB 1.707 64.785 63.200 -0.203 0.000 1.116 375 S HN 0.790 nan 8.310 nan 0.000 0.486 376 N N -0.113 118.100 118.700 -0.811 0.000 2.442 376 N HA 0.312 5.053 4.740 0.002 0.000 0.274 376 N C -0.429 174.742 175.510 -0.565 0.000 1.002 376 N CA -0.543 52.021 53.050 -0.809 0.000 0.910 376 N CB 0.717 38.454 38.487 -1.250 0.000 1.244 376 N HN 0.539 nan 8.380 nan 0.000 0.492 377 C N 2.171 121.205 119.300 -0.442 0.000 2.791 377 C HA 0.235 4.696 4.460 0.002 0.000 0.270 377 C C 1.500 176.304 174.990 -0.310 0.000 1.257 377 C CA -0.128 58.700 59.018 -0.315 0.000 1.699 377 C CB -1.683 25.936 27.740 -0.201 0.000 1.904 377 C HN 0.972 nan 8.230 nan 0.000 0.603 378 T N 2.093 116.341 114.554 -0.509 0.000 14.138 378 T HA -0.284 4.067 4.350 0.002 0.000 0.419 378 T C 0.548 174.879 174.700 -0.616 0.000 1.441 378 T CA 2.367 63.975 62.100 -0.821 0.000 2.333 378 T CB -0.891 67.692 68.868 -0.475 0.000 2.759 378 T HN 0.682 nan 8.240 nan 0.000 0.267 379 D N -0.351 119.826 120.400 -0.372 0.000 2.402 379 D HA 0.133 4.774 4.640 0.002 0.000 0.216 379 D C 1.231 177.473 176.300 -0.097 0.000 1.128 379 D CA 0.273 54.217 54.000 -0.094 0.000 0.833 379 D CB -0.683 40.138 40.800 0.034 0.000 0.971 379 D HN 0.647 nan 8.370 nan 0.000 0.503 380 W N 1.565 122.715 121.300 -0.250 0.000 2.354 380 W HA -0.138 4.523 4.660 0.001 0.000 0.315 380 W C 2.101 178.481 176.519 -0.232 0.000 1.206 380 W CA 1.952 59.150 57.345 -0.246 0.000 1.290 380 W CB 0.070 29.403 29.460 -0.210 0.000 1.152 380 W HN -0.018 nan 8.180 nan 0.000 0.489 381 Q N -0.594 119.306 119.800 0.168 0.000 2.123 381 Q HA -0.101 4.240 4.340 0.002 0.000 0.199 381 Q C 2.366 178.359 176.000 -0.012 0.000 0.966 381 Q CA 1.426 57.276 55.803 0.079 0.000 0.845 381 Q CB -0.663 28.182 28.738 0.178 0.000 0.907 381 Q HN 0.334 nan 8.270 nan 0.000 0.439 382 A N 1.435 124.267 122.820 0.020 0.000 1.940 382 A HA -0.207 4.114 4.320 0.002 0.000 0.219 382 A C 2.006 179.538 177.584 -0.086 0.000 1.176 382 A CA 1.351 53.449 52.037 0.101 0.000 0.631 382 A CB -0.367 18.774 19.000 0.236 0.000 0.814 382 A HN 0.189 nan 8.150 nan 0.000 0.446 383 R N -0.907 119.316 120.500 -0.461 0.000 2.115 383 R HA -0.045 4.296 4.340 0.002 0.000 0.230 383 R C 2.398 178.416 176.300 -0.471 0.000 1.111 383 R CA 1.398 57.025 56.100 -0.788 0.000 0.976 383 R CB -0.162 29.625 30.300 -0.855 0.000 0.870 383 R HN 0.530 nan 8.270 nan 0.000 0.445 384 R N 0.020 120.237 120.500 -0.472 0.000 2.075 384 R HA 0.030 4.371 4.340 0.002 0.000 0.226 384 R C 1.779 178.102 176.300 0.037 0.000 1.114 384 R CA 0.874 56.710 56.100 -0.439 0.000 0.972 384 R CB -0.031 29.889 30.300 -0.632 0.000 0.869 384 R HN 0.150 nan 8.270 nan 0.000 0.437 385 L N 0.760 122.038 121.223 0.091 0.000 2.592 385 L HA 0.115 4.456 4.340 0.002 0.000 0.227 385 L C 0.209 177.223 176.870 0.240 0.000 1.127 385 L CA -0.051 54.928 54.840 0.232 0.000 0.884 385 L CB -0.490 41.712 42.059 0.240 0.000 1.065 385 L HN 0.404 nan 8.230 nan 0.000 0.457 386 N N 1.546 120.380 118.700 0.225 0.000 2.727 386 N HA -0.193 4.548 4.740 0.002 0.000 0.251 386 N C -0.449 175.249 175.510 0.313 0.000 1.040 386 N CA -0.153 53.080 53.050 0.305 0.000 0.712 386 N CB -0.572 38.044 38.487 0.215 0.000 0.912 386 N HN 0.318 nan 8.380 nan 0.000 0.545 387 I N 2.028 122.830 120.570 0.386 0.000 2.328 387 I HA 0.361 4.532 4.170 0.002 0.000 0.287 387 I C 0.568 176.903 176.117 0.362 0.000 1.012 387 I CA -0.352 61.161 61.300 0.355 0.000 1.195 387 I CB 1.115 39.366 38.000 0.417 0.000 1.350 387 I HN 0.142 nan 8.210 nan 0.000 0.464 388 R N 5.462 126.078 120.500 0.193 0.000 2.930 388 R HA 0.785 5.126 4.340 0.002 0.000 0.257 388 R C -1.148 175.271 176.300 0.198 0.000 1.107 388 R CA -0.799 55.360 56.100 0.097 0.000 0.999 388 R CB 2.248 32.419 30.300 -0.216 0.000 1.209 388 R HN 0.472 nan 8.270 nan 0.000 0.486 389 F N -1.325 118.594 119.950 -0.051 0.000 2.664 389 F HA 0.720 5.248 4.527 0.002 0.000 0.317 389 F C -1.127 174.642 175.800 -0.052 0.000 1.108 389 F CA -1.331 56.643 58.000 -0.043 0.000 0.957 389 F CB 1.636 40.619 39.000 -0.028 0.000 1.365 389 F HN 0.450 nan 8.300 nan 0.000 0.475 390 R N 1.096 121.499 120.500 -0.163 0.000 2.579 390 R HA 0.257 4.598 4.340 0.002 0.000 0.260 390 R C -1.424 174.857 176.300 -0.033 0.000 1.103 390 R CA -0.412 55.541 56.100 -0.245 0.000 0.942 390 R CB 1.873 32.065 30.300 -0.180 0.000 1.251 390 R HN 0.890 nan 8.270 nan 0.000 0.450 391 D N 2.231 122.616 120.400 -0.025 0.000 2.216 391 D HA 0.067 4.708 4.640 0.002 0.000 0.208 391 D C -0.113 176.189 176.300 0.003 0.000 0.960 391 D CA 0.839 54.860 54.000 0.035 0.000 0.861 391 D CB 0.609 41.441 40.800 0.054 0.000 0.985 391 D HN 0.333 nan 8.370 nan 0.000 0.493 392 R N 0.717 121.203 120.500 -0.024 0.000 2.534 392 R HA 0.209 4.550 4.340 0.002 0.000 0.301 392 R C 0.962 177.240 176.300 -0.036 0.000 0.961 392 R CA -0.120 55.966 56.100 -0.023 0.000 0.871 392 R CB 1.508 31.795 30.300 -0.021 0.000 1.170 392 R HN -0.058 nan 8.270 nan 0.000 0.446 393 T N -1.677 112.862 114.554 -0.027 0.000 3.052 393 T HA -0.138 4.213 4.350 0.002 0.000 0.270 393 T C 0.584 175.263 174.700 -0.035 0.000 1.147 393 T CA 1.449 63.531 62.100 -0.030 0.000 1.089 393 T CB -0.186 68.670 68.868 -0.020 0.000 0.875 393 T HN 0.500 nan 8.240 nan 0.000 0.541 394 D N 1.682 122.061 120.400 -0.034 0.000 2.120 394 D HA 0.014 4.655 4.640 0.002 0.000 0.202 394 D C 1.184 177.457 176.300 -0.046 0.000 0.972 394 D CA 0.722 54.702 54.000 -0.033 0.000 0.837 394 D CB -0.212 40.572 40.800 -0.026 0.000 0.989 394 D HN 0.788 nan 8.370 nan 0.000 0.469 395 E N 1.290 121.455 120.200 -0.059 0.000 2.408 395 E HA 0.087 4.438 4.350 0.002 0.000 0.259 395 E C -0.095 176.444 176.600 -0.103 0.000 1.110 395 E CA -0.397 55.956 56.400 -0.079 0.000 0.929 395 E CB 0.644 30.288 29.700 -0.093 0.000 0.971 395 E HN -0.160 nan 8.360 nan 0.000 0.438 396 K N 2.339 122.676 120.400 -0.105 0.000 2.416 396 K HA 0.151 4.472 4.320 0.002 0.000 0.283 396 K C -2.187 174.298 176.600 -0.193 0.000 1.037 396 K CA -1.433 54.782 56.287 -0.119 0.000 0.995 396 K CB 0.335 32.779 32.500 -0.093 0.000 0.938 396 K HN 0.424 nan 8.250 nan 0.000 0.475 397 P HA 0.081 nan 4.420 nan 0.000 0.271 397 P C -0.457 176.607 177.300 -0.393 0.000 1.216 397 P CA -0.063 62.847 63.100 -0.316 0.000 0.771 397 P CB 0.545 32.100 31.700 -0.242 0.000 0.864 398 R N 1.596 121.771 120.500 -0.543 0.000 2.832 398 R HA 0.505 4.846 4.340 0.002 0.000 0.271 398 R C -0.751 175.418 176.300 -0.217 0.000 0.996 398 R CA -0.955 54.910 56.100 -0.392 0.000 0.977 398 R CB 0.449 30.609 30.300 -0.233 0.000 1.168 398 R HN 0.215 nan 8.270 nan 0.000 0.482 399 Y N 0.918 121.316 120.300 0.164 0.000 2.511 399 Y HA 0.072 4.623 4.550 0.002 0.000 0.332 399 Y C 1.266 177.421 175.900 0.425 0.000 1.177 399 Y CA -0.206 58.054 58.100 0.267 0.000 1.422 399 Y CB 0.664 39.236 38.460 0.186 0.000 1.271 399 Y HN 0.452 nan 8.280 nan 0.000 0.550 400 V N 0.724 120.969 119.914 0.552 0.000 3.441 400 V HA 0.391 4.512 4.120 0.002 0.000 0.300 400 V C -0.206 176.113 176.094 0.375 0.000 1.062 400 V CA -0.845 61.637 62.300 0.302 0.000 1.064 400 V CB 0.848 32.801 31.823 0.217 0.000 1.197 400 V HN 0.789 nan 8.190 nan 0.000 0.451 401 H N -0.510 118.563 119.070 0.004 0.000 2.621 401 H HA 0.675 5.232 4.556 0.002 0.000 0.360 401 H C -0.398 174.842 175.328 -0.147 0.000 1.163 401 H CA -0.240 55.766 56.048 -0.071 0.000 1.194 401 H CB 2.157 31.830 29.762 -0.149 0.000 1.649 401 H HN 1.017 nan 8.280 nan 0.000 0.532 402 T N 0.625 115.104 114.554 -0.126 0.000 2.907 402 T HA 0.683 5.034 4.350 0.002 0.000 0.292 402 T C -0.946 173.471 174.700 -0.471 0.000 1.043 402 T CA -0.856 61.033 62.100 -0.351 0.000 1.003 402 T CB 1.570 70.256 68.868 -0.302 0.000 1.084 402 T HN 0.249 nan 8.240 nan 0.000 0.483 403 L N 1.855 122.662 121.223 -0.695 0.000 2.424 403 L HA 0.728 5.069 4.340 0.002 0.000 0.258 403 L C -0.883 175.571 176.870 -0.693 0.000 0.995 403 L CA -0.838 53.671 54.840 -0.553 0.000 0.821 403 L CB 2.474 44.336 42.059 -0.329 0.000 1.383 403 L HN 1.096 nan 8.230 nan 0.000 0.410 404 N N -0.396 118.077 118.700 -0.378 0.000 2.396 404 N HA 0.822 5.563 4.740 0.002 0.000 0.275 404 N C -1.449 174.028 175.510 -0.054 0.000 1.218 404 N CA -0.691 52.229 53.050 -0.217 0.000 0.812 404 N CB 2.342 40.758 38.487 -0.119 0.000 1.592 404 N HN 0.518 nan 8.380 nan 0.000 0.480 405 S N 0.098 115.804 115.700 0.010 0.000 2.548 405 S HA 0.449 4.920 4.470 0.002 0.000 0.278 405 S C -1.188 173.428 174.600 0.027 0.000 1.150 405 S CA -0.686 57.532 58.200 0.031 0.000 0.907 405 S CB 0.893 64.126 63.200 0.055 0.000 1.108 405 S HN 0.625 nan 8.310 nan 0.000 0.459 406 T N 3.733 118.301 114.554 0.024 0.000 2.940 406 T HA 0.441 4.792 4.350 0.002 0.000 0.309 406 T C 1.396 176.104 174.700 0.014 0.000 1.056 406 T CA 0.331 62.448 62.100 0.029 0.000 1.137 406 T CB 1.040 69.926 68.868 0.031 0.000 0.976 406 T HN 0.843 nan 8.240 nan 0.000 0.547 407 A N 3.186 126.004 122.820 -0.003 0.000 1.941 407 A HA 0.551 4.872 4.320 0.002 0.000 0.214 407 A C 0.554 178.144 177.584 0.010 0.000 1.368 407 A CA 0.241 52.242 52.037 -0.060 0.000 0.651 407 A CB 0.311 19.230 19.000 -0.136 0.000 1.064 407 A HN 0.742 nan 8.150 nan 0.000 0.492 408 I N -0.563 120.013 120.570 0.010 0.000 2.610 408 I HA 0.464 4.635 4.170 0.002 0.000 0.289 408 I C -0.743 175.428 176.117 0.091 0.000 1.163 408 I CA -0.609 60.733 61.300 0.068 0.000 1.044 408 I CB 2.125 40.099 38.000 -0.043 0.000 1.251 408 I HN 0.260 nan 8.210 nan 0.000 0.424 409 A N 3.586 126.485 122.820 0.131 0.000 2.260 409 A HA 0.447 4.768 4.320 0.002 0.000 0.312 409 A C 1.197 178.845 177.584 0.107 0.000 1.321 409 A CA -0.134 51.986 52.037 0.139 0.000 0.928 409 A CB 0.383 19.411 19.000 0.046 0.000 1.158 409 A HN 0.899 nan 8.150 nan 0.000 0.542 410 T N 0.662 115.295 114.554 0.131 0.000 2.737 410 T HA -0.244 4.107 4.350 0.002 0.000 0.269 410 T C 1.976 176.698 174.700 0.036 0.000 1.040 410 T CA 2.268 64.423 62.100 0.093 0.000 1.142 410 T CB -0.792 68.151 68.868 0.125 0.000 0.861 410 T HN 0.998 nan 8.240 nan 0.000 0.456 411 S N 2.611 118.308 115.700 -0.005 0.000 2.365 411 S HA -0.190 4.281 4.470 0.002 0.000 0.221 411 S C 2.247 176.762 174.600 -0.141 0.000 1.037 411 S CA 1.095 59.226 58.200 -0.115 0.000 1.060 411 S CB -0.631 62.438 63.200 -0.218 0.000 0.974 411 S HN 0.598 nan 8.310 nan 0.000 0.427 412 R N 1.486 121.878 120.500 -0.181 0.000 2.189 412 R HA 0.227 4.568 4.340 0.002 0.000 0.218 412 R C 2.641 178.961 176.300 0.034 0.000 1.074 412 R CA 0.835 56.855 56.100 -0.133 0.000 0.991 412 R CB -0.582 29.571 30.300 -0.244 0.000 0.883 412 R HN 0.590 nan 8.270 nan 0.000 0.457 413 A N 1.181 124.067 122.820 0.110 0.000 1.968 413 A HA -0.077 4.244 4.320 0.002 0.000 0.217 413 A C 2.057 179.724 177.584 0.139 0.000 1.169 413 A CA 0.921 53.093 52.037 0.226 0.000 0.638 413 A CB -0.265 18.833 19.000 0.163 0.000 0.812 413 A HN 0.145 nan 8.150 nan 0.000 0.446 414 I N 0.140 120.754 120.570 0.073 0.000 2.353 414 I HA -0.191 3.980 4.170 0.002 0.000 0.248 414 I C 2.554 178.710 176.117 0.065 0.000 1.119 414 I CA 1.434 62.778 61.300 0.073 0.000 1.417 414 I CB -0.173 37.856 38.000 0.048 0.000 1.078 414 I HN 0.348 nan 8.210 nan 0.000 0.421 415 V N -0.333 119.564 119.914 -0.027 0.000 2.427 415 V HA -0.153 3.968 4.120 0.002 0.000 0.248 415 V C 2.530 178.641 176.094 0.028 0.000 1.051 415 V CA 1.651 63.897 62.300 -0.089 0.000 1.048 415 V CB -1.007 30.534 31.823 -0.469 0.000 0.666 415 V HN 0.295 nan 8.190 nan 0.000 0.456 416 A N 0.703 123.567 122.820 0.074 0.000 1.902 416 A HA -0.049 4.272 4.320 0.002 0.000 0.217 416 A C 2.209 179.892 177.584 0.164 0.000 1.181 416 A CA 2.196 54.306 52.037 0.121 0.000 0.623 416 A CB -0.670 18.464 19.000 0.223 0.000 0.818 416 A HN 0.616 nan 8.150 nan 0.000 0.443 417 I N -0.494 120.203 120.570 0.212 0.000 2.286 417 I HA -0.217 3.954 4.170 0.002 0.000 0.245 417 I C 2.361 178.641 176.117 0.272 0.000 1.104 417 I CA 0.898 62.385 61.300 0.311 0.000 1.397 417 I CB -0.302 37.849 38.000 0.251 0.000 1.072 417 I HN 0.285 nan 8.210 nan 0.000 0.417 418 L N 0.305 121.645 121.223 0.195 0.000 2.017 418 L HA -0.222 4.119 4.340 0.002 0.000 0.208 418 L C 2.460 179.421 176.870 0.152 0.000 1.073 418 L CA 1.638 56.587 54.840 0.181 0.000 0.745 418 L CB -0.564 41.601 42.059 0.178 0.000 0.894 418 L HN 0.262 nan 8.230 nan 0.000 0.432 419 E N -0.376 119.885 120.200 0.102 0.000 2.158 419 E HA -0.113 4.238 4.350 0.002 0.000 0.191 419 E C 1.710 178.318 176.600 0.012 0.000 0.982 419 E CA 0.579 57.003 56.400 0.039 0.000 0.823 419 E CB 0.035 29.712 29.700 -0.038 0.000 0.766 419 E HN 0.490 nan 8.360 nan 0.000 0.468 420 N N -0.004 118.689 118.700 -0.012 0.000 2.424 420 N HA -0.037 4.704 4.740 0.002 0.000 0.178 420 N C 0.793 176.171 175.510 -0.219 0.000 1.060 420 N CA 0.684 53.662 53.050 -0.120 0.000 0.901 420 N CB 0.350 38.716 38.487 -0.202 0.000 0.979 420 N HN 0.253 nan 8.380 nan 0.000 0.451 421 H N 0.672 119.835 119.070 0.155 0.000 2.581 421 H HA 0.121 4.678 4.556 0.001 0.000 0.275 421 H C 0.299 175.732 175.328 0.175 0.000 1.126 421 H CA -0.169 55.977 56.048 0.164 0.000 1.097 421 H CB 0.606 30.461 29.762 0.156 0.000 1.626 421 H HN 0.419 nan 8.280 nan 0.000 0.565 422 Q N 0.913 120.870 119.800 0.263 0.000 2.354 422 Q HA 0.289 4.630 4.340 0.002 0.000 0.244 422 Q C -0.418 175.779 176.000 0.328 0.000 0.969 422 Q CA -0.180 55.780 55.803 0.261 0.000 0.885 422 Q CB 1.694 30.584 28.738 0.254 0.000 1.241 422 Q HN 0.258 nan 8.270 nan 0.000 0.461 423 E N 0.886 121.214 120.200 0.213 0.000 2.284 423 E HA 0.032 4.383 4.350 0.002 0.000 0.255 423 E C 0.229 176.707 176.600 -0.203 0.000 1.052 423 E CA -0.577 55.900 56.400 0.129 0.000 0.904 423 E CB 0.954 30.679 29.700 0.041 0.000 1.217 423 E HN 0.845 nan 8.360 nan 0.000 0.438 424 E N 0.939 120.709 120.200 -0.715 0.000 2.110 424 E HA -0.218 4.133 4.350 0.002 0.000 0.193 424 E C 1.148 177.360 176.600 -0.647 0.000 0.988 424 E CA 1.681 57.204 56.400 -1.463 0.000 0.804 424 E CB 0.071 28.872 29.700 -1.499 0.000 0.745 424 E HN 0.509 nan 8.360 nan 0.000 0.458 425 D N -1.196 118.993 120.400 -0.352 0.000 2.363 425 D HA -0.003 4.638 4.640 0.002 0.000 0.226 425 D C 1.294 177.524 176.300 -0.118 0.000 1.020 425 D CA 0.958 54.839 54.000 -0.198 0.000 0.892 425 D CB 0.280 41.001 40.800 -0.133 0.000 0.900 425 D HN 0.380 nan 8.370 nan 0.000 0.531 426 G N -0.195 108.547 108.800 -0.095 0.000 2.213 426 G HA2 -0.252 3.708 3.960 0.002 0.000 0.226 426 G HA3 -0.252 3.708 3.960 0.002 0.000 0.226 426 G C 0.497 175.409 174.900 0.020 0.000 0.992 426 G CA 0.361 45.450 45.100 -0.018 0.000 0.632 426 G HN 0.822 nan 8.290 nan 0.000 0.511 427 T N -0.734 113.828 114.554 0.014 0.000 2.899 427 T HA 0.607 4.958 4.350 0.002 0.000 0.295 427 T C 0.081 174.836 174.700 0.092 0.000 1.033 427 T CA 0.114 62.239 62.100 0.042 0.000 1.084 427 T CB 2.017 70.903 68.868 0.029 0.000 0.979 427 T HN 0.868 nan 8.240 nan 0.000 0.532 428 V N 4.159 124.140 119.914 0.113 0.000 2.448 428 V HA 0.479 4.600 4.120 0.002 0.000 0.295 428 V C 0.476 176.672 176.094 0.171 0.000 1.025 428 V CA -0.998 61.402 62.300 0.166 0.000 0.859 428 V CB 1.564 33.492 31.823 0.176 0.000 0.988 428 V HN 0.875 nan 8.190 nan 0.000 0.431 429 R N 3.761 124.374 120.500 0.190 0.000 2.254 429 R HA 0.503 4.844 4.340 0.002 0.000 0.318 429 R C -0.389 175.978 176.300 0.112 0.000 1.031 429 R CA -0.548 55.654 56.100 0.170 0.000 0.905 429 R CB 1.447 31.852 30.300 0.175 0.000 1.050 429 R HN 0.769 nan 8.270 nan 0.000 0.456 430 I N 1.349 122.025 120.570 0.177 0.000 2.472 430 I HA 0.386 4.557 4.170 0.002 0.000 0.290 430 I C -2.413 173.726 176.117 0.037 0.000 1.016 430 I CA -2.574 58.784 61.300 0.097 0.000 1.348 430 I CB 0.705 38.807 38.000 0.171 0.000 1.417 430 I HN 0.365 nan 8.210 nan 0.000 0.521 431 P HA 0.085 nan 4.420 nan 0.000 0.267 431 P C -0.048 176.904 177.300 -0.580 0.000 1.200 431 P CA -0.150 62.732 63.100 -0.363 0.000 0.772 431 P CB 0.487 31.992 31.700 -0.325 0.000 0.855 432 K N 1.237 121.088 120.400 -0.914 0.000 2.032 432 K HA -0.137 4.184 4.320 0.002 0.000 0.209 432 K C 1.755 177.787 176.600 -0.946 0.000 1.048 432 K CA 1.256 56.557 56.287 -1.643 0.000 0.927 432 K CB -0.824 30.958 32.500 -1.198 0.000 0.712 432 K HN 0.174 nan 8.250 nan 0.000 0.441 433 V N 1.753 121.326 119.914 -0.569 0.000 2.660 433 V HA -0.193 3.927 4.120 0.002 0.000 0.257 433 V C 1.556 177.435 176.094 -0.357 0.000 1.088 433 V CA 1.559 63.612 62.300 -0.411 0.000 1.106 433 V CB -0.226 31.342 31.823 -0.426 0.000 0.686 433 V HN 0.284 nan 8.190 nan 0.000 0.481 434 L N -1.937 119.076 121.223 -0.350 0.000 2.567 434 L HA 0.057 4.398 4.340 0.002 0.000 0.225 434 L C 2.120 179.049 176.870 0.098 0.000 1.119 434 L CA 0.015 54.797 54.840 -0.097 0.000 0.871 434 L CB -0.369 41.587 42.059 -0.171 0.000 1.036 434 L HN 0.400 nan 8.230 nan 0.000 0.459 435 W N 1.784 122.995 121.300 -0.149 0.000 2.342 435 W HA -0.209 4.452 4.660 0.001 0.000 0.297 435 W C 2.514 178.926 176.519 -0.178 0.000 1.213 435 W CA 1.211 58.453 57.345 -0.171 0.000 1.251 435 W CB -0.673 28.710 29.460 -0.129 0.000 1.136 435 W HN 0.288 nan 8.180 nan 0.000 0.526 436 K N -0.980 119.429 120.400 0.015 0.000 2.280 436 K HA -0.194 4.127 4.320 0.002 0.000 0.202 436 K C 1.591 178.024 176.600 -0.278 0.000 1.047 436 K CA 1.664 57.837 56.287 -0.189 0.000 0.942 436 K CB -0.955 31.328 32.500 -0.362 0.000 0.739 436 K HN 0.175 nan 8.250 nan 0.000 0.457 437 Y N 1.674 121.956 120.300 -0.030 0.000 2.396 437 Y HA -0.030 4.521 4.550 0.002 0.000 0.292 437 Y C 2.955 178.795 175.900 -0.099 0.000 1.128 437 Y CA 1.139 59.214 58.100 -0.041 0.000 1.194 437 Y CB -0.083 38.359 38.460 -0.031 0.000 1.124 437 Y HN 0.267 nan 8.280 nan 0.000 0.543 438 T N -3.592 110.921 114.554 -0.068 0.000 2.978 438 T HA 0.291 4.641 4.350 0.002 0.000 0.262 438 T C 2.037 176.483 174.700 -0.423 0.000 1.063 438 T CA 1.067 62.903 62.100 -0.439 0.000 1.140 438 T CB -0.333 67.868 68.868 -1.112 0.000 0.886 438 T HN 0.532 nan 8.240 nan 0.000 0.470 439 G N 1.970 110.619 108.800 -0.251 0.000 2.812 439 G HA2 -0.199 3.762 3.960 0.002 0.000 0.219 439 G HA3 -0.199 3.762 3.960 0.002 0.000 0.219 439 G C 0.080 174.910 174.900 -0.116 0.000 1.275 439 G CA 0.016 45.055 45.100 -0.102 0.000 0.769 439 G HN 0.946 nan 8.290 nan 0.000 0.527 440 F N 1.046 120.954 119.950 -0.069 0.000 2.389 440 F HA 0.812 5.340 4.527 0.002 0.000 0.337 440 F C 1.226 176.885 175.800 -0.234 0.000 1.112 440 F CA -0.504 57.416 58.000 -0.133 0.000 1.192 440 F CB 0.929 39.891 39.000 -0.064 0.000 1.185 440 F HN -0.001 nan 8.300 nan 0.000 0.552 441 K N 0.218 120.500 120.400 -0.195 0.000 2.379 441 K HA 0.080 4.401 4.320 0.002 0.000 0.194 441 K C 0.028 176.650 176.600 0.036 0.000 1.031 441 K CA 0.439 56.451 56.287 -0.459 0.000 1.037 441 K CB 0.138 32.134 32.500 -0.840 0.000 0.824 441 K HN 0.832 nan 8.250 nan 0.000 0.516 442 E N 0.223 120.535 120.200 0.186 0.000 2.432 442 E HA 0.195 4.546 4.350 0.002 0.000 0.279 442 E C -1.474 175.238 176.600 0.187 0.000 1.099 442 E CA -0.709 55.816 56.400 0.208 0.000 0.859 442 E CB 0.853 30.623 29.700 0.117 0.000 1.402 442 E HN -0.075 nan 8.360 nan 0.000 0.451 443 I N 1.968 122.607 120.570 0.114 0.000 2.439 443 I HA 0.319 4.490 4.170 0.002 0.000 0.285 443 I C 0.185 176.304 176.117 0.004 0.000 1.021 443 I CA -1.217 60.085 61.300 0.004 0.000 1.091 443 I CB 1.716 39.723 38.000 0.012 0.000 1.242 443 I HN 0.474 nan 8.210 nan 0.000 0.439 444 V N 4.260 124.156 119.914 -0.029 0.000 2.713 444 V HA 0.664 4.785 4.120 0.002 0.000 0.307 444 V C -2.482 173.595 176.094 -0.028 0.000 1.052 444 V CA -2.162 60.126 62.300 -0.020 0.000 0.967 444 V CB 1.029 32.837 31.823 -0.025 0.000 1.019 444 V HN 0.447 nan 8.190 nan 0.000 0.459 445 P HA 0.239 nan 4.420 nan 0.000 0.270 445 P C -0.421 176.863 177.300 -0.027 0.000 1.221 445 P CA 0.203 63.290 63.100 -0.021 0.000 0.788 445 P CB 0.392 32.080 31.700 -0.021 0.000 0.904 446 V N -2.119 117.781 119.914 -0.024 0.000 3.019 446 V HA 0.764 4.885 4.120 0.002 0.000 0.317 446 V C -0.331 175.750 176.094 -0.021 0.000 1.094 446 V CA -0.810 61.474 62.300 -0.026 0.000 1.000 446 V CB 1.917 33.724 31.823 -0.026 0.000 1.060 446 V HN 0.714 nan 8.190 nan 0.000 0.443 447 E N 0.000 120.188 120.200 -0.020 0.000 2.725 447 E HA 0.000 4.351 4.350 0.002 0.000 0.291 447 E CA 0.000 56.389 56.400 -0.018 0.000 0.976 447 E CB 0.000 29.689 29.700 -0.019 0.000 0.812 447 E HN 0.000 nan 8.360 nan 0.000 0.440