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 2zr3_1_A 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 KEIVPVEK 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 0.000 175.924 176.300 -0.627 0.000 1.140 1 M CA 0.000 54.569 55.300 -1.217 0.000 0.988 1 M CB 0.000 31.802 32.600 -1.329 0.000 1.302 2 L N 2.607 123.676 121.223 -0.257 0.000 2.375 2 L HA 0.371 4.792 4.340 0.134 0.000 0.271 2 L C -0.226 176.606 176.870 -0.064 0.000 1.107 2 L CA -0.353 54.451 54.840 -0.059 0.000 0.806 2 L CB 1.184 43.282 42.059 0.065 0.000 1.146 2 L HN 0.691 nan 8.230 nan 0.000 0.447 3 D N 2.479 122.876 120.400 -0.005 0.000 2.338 3 D HA -0.005 4.716 4.640 0.134 0.000 0.255 3 D C 1.138 177.476 176.300 0.062 0.000 1.237 3 D CA -0.136 53.883 54.000 0.032 0.000 0.883 3 D CB 0.783 41.626 40.800 0.072 0.000 1.087 3 D HN 0.291 nan 8.370 nan 0.000 0.485 4 I N 4.351 124.962 120.570 0.069 0.000 2.185 4 I HA -0.301 3.949 4.170 0.134 0.000 0.246 4 I C 1.790 177.973 176.117 0.110 0.000 1.088 4 I CA 1.399 62.756 61.300 0.094 0.000 1.347 4 I CB -0.278 37.790 38.000 0.114 0.000 1.041 4 I HN 0.477 nan 8.210 nan 0.000 0.415 5 K N -0.142 120.325 120.400 0.112 0.000 2.063 5 K HA -0.176 4.224 4.320 0.134 0.000 0.208 5 K C 2.035 178.687 176.600 0.087 0.000 1.048 5 K CA 0.823 57.172 56.287 0.103 0.000 0.928 5 K CB -0.995 31.565 32.500 0.101 0.000 0.713 5 K HN 0.282 nan 8.250 nan 0.000 0.442 6 L N 1.307 122.581 121.223 0.084 0.000 1.989 6 L HA -0.178 4.242 4.340 0.134 0.000 0.211 6 L C 2.285 179.197 176.870 0.069 0.000 1.071 6 L CA 1.571 56.455 54.840 0.074 0.000 0.749 6 L CB -0.853 41.251 42.059 0.075 0.000 0.890 6 L HN 0.025 nan 8.230 nan 0.000 0.431 7 I N -0.266 120.349 120.570 0.075 0.000 2.264 7 I HA -0.267 3.983 4.170 0.134 0.000 0.248 7 I C 2.759 178.918 176.117 0.070 0.000 1.111 7 I CA 1.188 62.532 61.300 0.073 0.000 1.382 7 I CB -0.495 37.554 38.000 0.082 0.000 1.060 7 I HN 0.216 nan 8.210 nan 0.000 0.418 8 R N 0.167 120.715 120.500 0.079 0.000 2.075 8 R HA -0.122 4.298 4.340 0.134 0.000 0.232 8 R C 1.915 178.250 176.300 0.058 0.000 1.126 8 R CA 1.341 57.487 56.100 0.076 0.000 0.963 8 R CB -0.294 30.060 30.300 0.090 0.000 0.858 8 R HN 0.444 nan 8.270 nan 0.000 0.435 9 E N -0.370 119.863 120.200 0.056 0.000 2.478 9 E HA -0.011 4.419 4.350 0.134 0.000 0.194 9 E C -0.074 176.549 176.600 0.038 0.000 1.045 9 E CA 0.117 56.544 56.400 0.045 0.000 0.868 9 E CB 0.319 30.047 29.700 0.046 0.000 0.885 9 E HN 0.082 nan 8.360 nan 0.000 0.505 10 N N -0.562 118.162 118.700 0.039 0.000 2.820 10 N HA 0.020 4.840 4.740 0.134 0.000 0.209 10 N C -2.338 173.191 175.510 0.031 0.000 1.406 10 N CA -0.764 52.305 53.050 0.031 0.000 0.916 10 N CB 0.585 39.088 38.487 0.026 0.000 1.532 10 N HN -0.125 nan 8.380 nan 0.000 0.559 11 P HA -0.156 nan 4.420 nan 0.000 0.217 11 P C 0.811 178.126 177.300 0.025 0.000 1.148 11 P CA 1.197 64.318 63.100 0.035 0.000 0.828 11 P CB 0.621 32.343 31.700 0.036 0.000 0.783 12 E N -0.042 120.169 120.200 0.018 0.000 2.106 12 E HA -0.096 4.334 4.350 0.134 0.000 0.192 12 E C 2.065 178.668 176.600 0.006 0.000 0.984 12 E CA 0.460 56.866 56.400 0.010 0.000 0.806 12 E CB -0.911 28.793 29.700 0.007 0.000 0.750 12 E HN 0.223 nan 8.360 nan 0.000 0.458 13 L N 1.121 122.349 121.223 0.008 0.000 2.046 13 L HA -0.099 4.322 4.340 0.134 0.000 0.208 13 L C 2.311 179.183 176.870 0.003 0.000 1.077 13 L CA 1.442 56.283 54.840 0.003 0.000 0.747 13 L CB -0.938 41.125 42.059 0.006 0.000 0.896 13 L HN -0.020 nan 8.230 nan 0.000 0.432 14 V N 0.431 120.353 119.914 0.014 0.000 2.283 14 V HA -0.265 3.936 4.120 0.134 0.000 0.243 14 V C 2.762 178.859 176.094 0.005 0.000 1.039 14 V CA 1.886 64.196 62.300 0.017 0.000 1.016 14 V CB -0.231 31.614 31.823 0.038 0.000 0.650 14 V HN 0.493 nan 8.190 nan 0.000 0.449 15 K N 0.103 120.508 120.400 0.008 0.000 2.074 15 K HA -0.223 4.178 4.320 0.134 0.000 0.209 15 K C 1.942 178.532 176.600 -0.016 0.000 1.048 15 K CA 1.958 58.244 56.287 -0.002 0.000 0.926 15 K CB -0.362 32.139 32.500 0.002 0.000 0.713 15 K HN 0.464 nan 8.250 nan 0.000 0.444 16 N N 1.079 119.770 118.700 -0.014 0.000 2.188 16 N HA -0.144 4.676 4.740 0.134 0.000 0.184 16 N C 1.387 176.880 175.510 -0.028 0.000 1.018 16 N CA 1.277 54.315 53.050 -0.020 0.000 0.858 16 N CB -0.338 38.139 38.487 -0.017 0.000 0.989 16 N HN 0.193 nan 8.380 nan 0.000 0.426 17 D N 0.236 120.619 120.400 -0.029 0.000 2.097 17 D HA -0.037 4.684 4.640 0.134 0.000 0.197 17 D C 1.825 178.091 176.300 -0.058 0.000 0.984 17 D CA 0.403 54.379 54.000 -0.040 0.000 0.826 17 D CB -0.086 40.692 40.800 -0.037 0.000 0.973 17 D HN -0.025 nan 8.370 nan 0.000 0.460 18 L N 0.347 121.536 121.223 -0.057 0.000 2.129 18 L HA -0.147 4.274 4.340 0.134 0.000 0.212 18 L C 2.082 178.907 176.870 -0.074 0.000 1.087 18 L CA 1.225 56.018 54.840 -0.079 0.000 0.757 18 L CB -0.307 41.711 42.059 -0.068 0.000 0.896 18 L HN 0.242 nan 8.230 nan 0.000 0.434 19 I N -1.596 118.941 120.570 -0.055 0.000 2.584 19 I HA -0.200 4.051 4.170 0.134 0.000 0.255 19 I C 2.148 178.239 176.117 -0.044 0.000 1.145 19 I CA 0.615 61.886 61.300 -0.047 0.000 1.462 19 I CB -0.212 37.767 38.000 -0.036 0.000 1.102 19 I HN 0.177 nan 8.210 nan 0.000 0.433 20 K N 0.819 121.193 120.400 -0.044 0.000 2.148 20 K HA -0.082 4.318 4.320 0.134 0.000 0.204 20 K C 2.043 178.615 176.600 -0.046 0.000 1.050 20 K CA 0.989 57.252 56.287 -0.040 0.000 0.942 20 K CB -0.109 32.368 32.500 -0.038 0.000 0.724 20 K HN 0.269 nan 8.250 nan 0.000 0.446 21 R N -0.219 120.243 120.500 -0.064 0.000 2.276 21 R HA -0.010 4.410 4.340 0.134 0.000 0.203 21 R C 0.932 177.199 176.300 -0.054 0.000 1.017 21 R CA 0.623 56.678 56.100 -0.074 0.000 1.010 21 R CB 0.200 30.424 30.300 -0.126 0.000 0.900 21 R HN 0.407 nan 8.270 nan 0.000 0.469 22 G N 1.406 110.176 108.800 -0.049 0.000 2.137 22 G HA2 -0.219 3.821 3.960 0.134 0.000 0.237 22 G HA3 -0.219 3.821 3.960 0.134 0.000 0.237 22 G C -0.162 174.714 174.900 -0.041 0.000 1.002 22 G CA -0.061 45.017 45.100 -0.037 0.000 0.702 22 G HN 0.297 nan 8.290 nan 0.000 0.515 23 E N 0.284 120.446 120.200 -0.064 0.000 2.464 23 E HA 0.380 4.810 4.350 0.134 0.000 0.260 23 E C 1.661 178.195 176.600 -0.110 0.000 1.318 23 E CA -0.544 55.809 56.400 -0.079 0.000 1.571 23 E CB 0.295 29.935 29.700 -0.100 0.000 1.525 23 E HN 0.361 nan 8.360 nan 0.000 0.449 24 L N 0.932 122.102 121.223 -0.087 0.000 2.046 24 L HA -0.200 4.221 4.340 0.134 0.000 0.208 24 L C 2.082 178.872 176.870 -0.134 0.000 1.077 24 L CA 1.412 56.196 54.840 -0.092 0.000 0.747 24 L CB -0.332 41.690 42.059 -0.061 0.000 0.896 24 L HN 0.191 nan 8.230 nan 0.000 0.432 25 E N 0.024 120.140 120.200 -0.141 0.000 2.339 25 E HA -0.266 4.164 4.350 0.134 0.000 0.201 25 E C 1.755 178.135 176.600 -0.367 0.000 1.015 25 E CA 1.182 57.472 56.400 -0.184 0.000 0.841 25 E CB -0.162 29.450 29.700 -0.146 0.000 0.754 25 E HN 0.548 nan 8.360 nan 0.000 0.508 26 K N -0.151 119.987 120.400 -0.438 0.000 2.380 26 K HA 0.083 4.483 4.320 0.134 0.000 0.198 26 K C 1.866 178.238 176.600 -0.380 0.000 1.070 26 K CA 0.022 55.857 56.287 -0.754 0.000 1.040 26 K CB 0.595 32.600 32.500 -0.825 0.000 0.903 26 K HN -0.106 nan 8.250 nan 0.000 0.549 27 V N 3.190 122.988 119.914 -0.195 0.000 2.380 27 V HA -0.334 3.867 4.120 0.134 0.000 0.251 27 V C 2.047 178.124 176.094 -0.028 0.000 1.063 27 V CA 2.348 64.601 62.300 -0.078 0.000 1.055 27 V CB -0.314 31.473 31.823 -0.059 0.000 0.657 27 V HN 0.367 nan 8.190 nan 0.000 0.455 28 K N -1.695 118.675 120.400 -0.050 0.000 2.442 28 K HA -0.213 4.188 4.320 0.134 0.000 0.199 28 K C 1.726 178.395 176.600 0.116 0.000 1.044 28 K CA 1.785 58.085 56.287 0.022 0.000 0.941 28 K CB -0.438 32.074 32.500 0.020 0.000 0.759 28 K HN 0.567 nan 8.250 nan 0.000 0.472 29 W N 1.156 122.367 121.300 -0.148 0.000 2.453 29 W HA 0.009 4.754 4.660 0.142 0.000 0.289 29 W C 2.042 178.433 176.519 -0.214 0.000 1.215 29 W CA -0.090 57.073 57.345 -0.303 0.000 1.297 29 W CB -0.849 28.414 29.460 -0.328 0.000 1.113 29 W HN -0.114 nan 8.180 nan 0.000 0.551 30 V N 0.815 120.807 119.914 0.130 0.000 2.278 30 V HA -0.348 3.853 4.120 0.134 0.000 0.251 30 V C 2.063 178.185 176.094 0.046 0.000 1.062 30 V CA 2.377 64.723 62.300 0.077 0.000 1.038 30 V CB -0.930 30.930 31.823 0.062 0.000 0.646 30 V HN 0.080 nan 8.190 nan 0.000 0.447 31 D N -0.535 119.890 120.400 0.040 0.000 2.117 31 D HA -0.166 4.554 4.640 0.134 0.000 0.198 31 D C 2.227 178.541 176.300 0.023 0.000 0.982 31 D CA 1.470 55.490 54.000 0.033 0.000 0.828 31 D CB -0.123 40.696 40.800 0.032 0.000 0.967 31 D HN 0.495 nan 8.370 nan 0.000 0.464 32 E N 0.850 121.048 120.200 -0.003 0.000 2.204 32 E HA -0.094 4.337 4.350 0.134 0.000 0.195 32 E C 2.084 178.673 176.600 -0.018 0.000 0.990 32 E CA 0.487 56.870 56.400 -0.028 0.000 0.821 32 E CB -0.250 29.384 29.700 -0.109 0.000 0.750 32 E HN 0.328 nan 8.360 nan 0.000 0.477 33 I N -0.313 120.238 120.570 -0.031 0.000 2.286 33 I HA -0.222 4.029 4.170 0.134 0.000 0.245 33 I C 2.027 178.189 176.117 0.075 0.000 1.104 33 I CA 0.680 62.000 61.300 0.034 0.000 1.397 33 I CB -0.181 37.842 38.000 0.038 0.000 1.072 33 I HN 0.135 nan 8.210 nan 0.000 0.417 34 L N 0.424 121.688 121.223 0.068 0.000 2.027 34 L HA -0.195 4.226 4.340 0.134 0.000 0.206 34 L C 2.574 179.496 176.870 0.086 0.000 1.074 34 L CA 1.093 55.983 54.840 0.084 0.000 0.745 34 L CB -0.716 41.382 42.059 0.066 0.000 0.898 34 L HN 0.114 nan 8.230 nan 0.000 0.433 35 K N 0.971 121.411 120.400 0.067 0.000 2.077 35 K HA -0.210 4.191 4.320 0.134 0.000 0.213 35 K C 1.943 178.594 176.600 0.084 0.000 1.051 35 K CA 1.875 58.201 56.287 0.065 0.000 0.929 35 K CB -0.464 32.067 32.500 0.052 0.000 0.715 35 K HN 0.189 nan 8.250 nan 0.000 0.451 36 L N -0.281 120.999 121.223 0.095 0.000 2.095 36 L HA -0.087 4.334 4.340 0.134 0.000 0.204 36 L C 2.184 179.162 176.870 0.180 0.000 1.080 36 L CA 1.456 56.364 54.840 0.113 0.000 0.759 36 L CB -0.504 41.609 42.059 0.091 0.000 0.914 36 L HN 0.303 nan 8.230 nan 0.000 0.439 37 D N -0.460 120.056 120.400 0.193 0.000 2.158 37 D HA -0.199 4.522 4.640 0.134 0.000 0.197 37 D C 1.958 178.446 176.300 0.313 0.000 0.995 37 D CA 1.690 55.887 54.000 0.329 0.000 0.846 37 D CB 0.219 41.178 40.800 0.264 0.000 0.941 37 D HN 0.106 nan 8.370 nan 0.000 0.456 38 T N -0.033 114.627 114.554 0.178 0.000 2.737 38 T HA -0.122 4.309 4.350 0.134 0.000 0.265 38 T C 1.605 176.369 174.700 0.105 0.000 1.038 38 T CA 1.369 63.535 62.100 0.110 0.000 1.144 38 T CB -0.279 68.633 68.868 0.073 0.000 0.866 38 T HN 0.341 nan 8.240 nan 0.000 0.434 39 E N 0.064 120.340 120.200 0.127 0.000 2.160 39 E HA -0.181 4.249 4.350 0.134 0.000 0.195 39 E C 1.952 178.651 176.600 0.165 0.000 0.991 39 E CA 1.066 57.534 56.400 0.114 0.000 0.810 39 E CB -0.238 29.524 29.700 0.104 0.000 0.742 39 E HN 0.581 nan 8.360 nan 0.000 0.466 40 W N 3.330 124.640 121.300 0.017 0.000 2.333 40 W HA -0.216 4.452 4.660 0.013 0.000 0.316 40 W C 2.112 178.640 176.519 0.015 0.000 1.215 40 W CA 2.107 59.462 57.345 0.016 0.000 1.278 40 W CB -0.200 29.273 29.460 0.021 0.000 1.154 40 W HN -0.101 nan 8.180 nan 0.000 0.486 41 R N -0.381 119.987 120.500 -0.219 0.000 2.189 41 R HA -0.035 4.386 4.340 0.134 0.000 0.218 41 R C 2.026 178.209 176.300 -0.194 0.000 1.074 41 R CA 1.822 57.681 56.100 -0.402 0.000 0.991 41 R CB -1.567 28.518 30.300 -0.358 0.000 0.883 41 R HN 0.341 nan 8.270 nan 0.000 0.457 42 T N -0.569 113.937 114.554 -0.081 0.000 2.896 42 T HA 0.041 4.472 4.350 0.134 0.000 0.263 42 T C 1.779 176.457 174.700 -0.037 0.000 1.050 42 T CA 0.589 62.660 62.100 -0.049 0.000 1.140 42 T CB 0.008 68.868 68.868 -0.013 0.000 0.877 42 T HN 0.200 nan 8.240 nan 0.000 0.457 43 K N 0.313 120.705 120.400 -0.013 0.000 2.211 43 K HA 0.091 4.491 4.320 0.134 0.000 0.203 43 K C 2.174 178.765 176.600 -0.015 0.000 1.050 43 K CA 0.526 56.819 56.287 0.010 0.000 0.945 43 K CB -0.228 32.308 32.500 0.059 0.000 0.732 43 K HN 0.203 nan 8.250 nan 0.000 0.451 44 L N 1.461 122.638 121.223 -0.076 0.000 2.005 44 L HA -0.171 4.249 4.340 0.134 0.000 0.207 44 L C 2.195 179.020 176.870 -0.074 0.000 1.072 44 L CA 1.779 56.560 54.840 -0.098 0.000 0.744 44 L CB -0.708 41.211 42.059 -0.233 0.000 0.895 44 L HN 0.014 nan 8.230 nan 0.000 0.433 45 K N 0.195 120.542 120.400 -0.088 0.000 2.059 45 K HA -0.272 4.128 4.320 0.134 0.000 0.212 45 K C 1.999 178.579 176.600 -0.033 0.000 1.050 45 K CA 1.855 58.104 56.287 -0.064 0.000 0.927 45 K CB -0.147 32.315 32.500 -0.062 0.000 0.714 45 K HN 0.179 nan 8.250 nan 0.000 0.447 46 E N 0.370 120.558 120.200 -0.022 0.000 2.051 46 E HA -0.127 4.304 4.350 0.134 0.000 0.192 46 E C 1.808 178.411 176.600 0.004 0.000 0.991 46 E CA 1.621 58.019 56.400 -0.003 0.000 0.799 46 E CB -0.235 29.466 29.700 0.003 0.000 0.748 46 E HN 0.380 nan 8.360 nan 0.000 0.449 47 I N 0.978 121.550 120.570 0.003 0.000 2.151 47 I HA -0.350 3.901 4.170 0.134 0.000 0.243 47 I C 2.059 178.185 176.117 0.014 0.000 1.080 47 I CA 1.408 62.715 61.300 0.011 0.000 1.339 47 I CB -0.586 37.422 38.000 0.013 0.000 1.039 47 I HN 0.208 nan 8.210 nan 0.000 0.409 48 N N 0.530 119.232 118.700 0.003 0.000 2.149 48 N HA -0.194 4.626 4.740 0.134 0.000 0.188 48 N C 1.987 177.519 175.510 0.037 0.000 1.019 48 N CA 1.011 54.067 53.050 0.010 0.000 0.857 48 N CB -0.394 38.083 38.487 -0.017 0.000 0.997 48 N HN 0.305 nan 8.380 nan 0.000 0.426 49 R N 1.519 122.035 120.500 0.027 0.000 2.080 49 R HA -0.018 4.402 4.340 0.134 0.000 0.236 49 R C 2.374 178.723 176.300 0.081 0.000 1.137 49 R CA 0.869 57.002 56.100 0.054 0.000 0.943 49 R CB -0.886 29.432 30.300 0.030 0.000 0.846 49 R HN 0.271 nan 8.270 nan 0.000 0.431 50 L N 0.034 121.285 121.223 0.046 0.000 2.012 50 L HA -0.201 4.220 4.340 0.134 0.000 0.210 50 L C 2.793 179.685 176.870 0.036 0.000 1.073 50 L CA 1.590 56.451 54.840 0.034 0.000 0.748 50 L CB -0.351 41.721 42.059 0.021 0.000 0.891 50 L HN 0.185 nan 8.230 nan 0.000 0.431 51 R N -1.212 119.315 120.500 0.045 0.000 2.083 51 R HA -0.238 4.183 4.340 0.134 0.000 0.237 51 R C 2.357 178.695 176.300 0.063 0.000 1.137 51 R CA 1.745 57.871 56.100 0.043 0.000 0.951 51 R CB -0.559 29.766 30.300 0.042 0.000 0.851 51 R HN 0.372 nan 8.270 nan 0.000 0.434 52 H N 0.670 119.736 119.070 -0.006 0.000 2.387 52 H HA -0.137 4.499 4.556 0.132 0.000 0.299 52 H C 1.927 177.252 175.328 -0.005 0.000 1.090 52 H CA 2.000 58.044 56.048 -0.006 0.000 1.332 52 H CB 0.045 29.802 29.762 -0.008 0.000 1.386 52 H HN 0.204 nan 8.280 nan 0.000 0.516 53 E N 0.516 120.671 120.200 -0.075 0.000 2.031 53 E HA -0.217 4.213 4.350 0.134 0.000 0.193 53 E C 2.487 179.016 176.600 -0.118 0.000 0.994 53 E CA 1.764 58.089 56.400 -0.124 0.000 0.800 53 E CB -0.195 29.488 29.700 -0.028 0.000 0.752 53 E HN 0.688 nan 8.360 nan 0.000 0.447 54 R N 0.666 121.128 120.500 -0.064 0.000 2.127 54 R HA -0.175 4.246 4.340 0.134 0.000 0.238 54 R C 2.218 178.478 176.300 -0.067 0.000 1.134 54 R CA 1.887 57.957 56.100 -0.050 0.000 0.975 54 R CB -0.894 29.392 30.300 -0.024 0.000 0.865 54 R HN 0.296 nan 8.270 nan 0.000 0.447 55 N N 0.623 119.269 118.700 -0.090 0.000 2.058 55 N HA -0.190 4.630 4.740 0.134 0.000 0.191 55 N C 1.424 176.863 175.510 -0.117 0.000 1.037 55 N CA 1.366 54.363 53.050 -0.089 0.000 0.848 55 N CB 0.012 38.448 38.487 -0.084 0.000 1.021 55 N HN 0.321 nan 8.380 nan 0.000 0.422 56 K N 0.563 120.843 120.400 -0.200 0.000 2.026 56 K HA -0.069 4.331 4.320 0.134 0.000 0.208 56 K C 2.126 178.668 176.600 -0.097 0.000 1.048 56 K CA 1.132 57.318 56.287 -0.168 0.000 0.929 56 K CB -0.142 32.218 32.500 -0.234 0.000 0.713 56 K HN 0.317 nan 8.250 nan 0.000 0.439 57 I N 0.896 121.414 120.570 -0.086 0.000 2.700 57 I HA -0.235 4.016 4.170 0.134 0.000 0.261 57 I C 2.318 178.410 176.117 -0.042 0.000 1.219 57 I CA 0.519 61.787 61.300 -0.054 0.000 1.463 57 I CB -0.281 37.693 38.000 -0.044 0.000 1.092 57 I HN 0.172 nan 8.210 nan 0.000 0.452 58 A N 0.823 123.616 122.820 -0.046 0.000 1.855 58 A HA -0.134 4.266 4.320 0.134 0.000 0.213 58 A C 2.413 179.980 177.584 -0.028 0.000 1.195 58 A CA 1.604 53.622 52.037 -0.033 0.000 0.610 58 A CB -0.954 18.028 19.000 -0.031 0.000 0.837 58 A HN 0.301 nan 8.150 nan 0.000 0.444 59 V N -1.485 118.409 119.914 -0.033 0.000 2.490 59 V HA -0.198 4.003 4.120 0.134 0.000 0.250 59 V C 2.143 178.224 176.094 -0.023 0.000 1.061 59 V CA 2.783 65.068 62.300 -0.025 0.000 1.064 59 V CB -0.923 30.884 31.823 -0.027 0.000 0.670 59 V HN 0.491 nan 8.190 nan 0.000 0.461 60 E N 1.055 121.239 120.200 -0.027 0.000 2.110 60 E HA -0.125 4.305 4.350 0.134 0.000 0.193 60 E C 1.886 178.475 176.600 -0.018 0.000 0.988 60 E CA 1.978 58.364 56.400 -0.022 0.000 0.804 60 E CB -0.560 29.124 29.700 -0.026 0.000 0.745 60 E HN 0.744 nan 8.360 nan 0.000 0.458 61 I N -0.416 120.143 120.570 -0.018 0.000 2.394 61 I HA -0.122 4.128 4.170 0.134 0.000 0.251 61 I C 2.242 178.352 176.117 -0.012 0.000 1.136 61 I CA 0.953 62.245 61.300 -0.014 0.000 1.425 61 I CB -0.487 37.505 38.000 -0.014 0.000 1.079 61 I HN 0.228 nan 8.210 nan 0.000 0.425 62 G N 1.027 109.819 108.800 -0.013 0.000 2.404 62 G HA2 -0.239 3.801 3.960 0.134 0.000 0.215 62 G HA3 -0.239 3.801 3.960 0.134 0.000 0.215 62 G C 1.673 176.567 174.900 -0.009 0.000 1.174 62 G CA 0.576 45.670 45.100 -0.010 0.000 0.780 62 G HN 0.216 nan 8.290 nan 0.000 0.537 63 K N 0.261 120.655 120.400 -0.010 0.000 2.103 63 K HA 0.014 4.415 4.320 0.134 0.000 0.207 63 K C 2.557 179.153 176.600 -0.007 0.000 1.048 63 K CA 0.809 57.091 56.287 -0.008 0.000 0.930 63 K CB -0.123 32.371 32.500 -0.009 0.000 0.716 63 K HN 0.188 nan 8.250 nan 0.000 0.444 64 R N -0.193 120.302 120.500 -0.008 0.000 2.236 64 R HA 0.031 4.451 4.340 0.134 0.000 0.208 64 R C 2.091 178.388 176.300 -0.006 0.000 1.036 64 R CA 0.442 56.538 56.100 -0.007 0.000 1.001 64 R CB -0.079 30.216 30.300 -0.008 0.000 0.896 64 R HN 0.158 nan 8.270 nan 0.000 0.464 65 R N 1.253 121.749 120.500 -0.007 0.000 2.159 65 R HA -0.107 4.314 4.340 0.134 0.000 0.237 65 R C 1.225 177.522 176.300 -0.005 0.000 1.131 65 R CA 1.245 57.342 56.100 -0.006 0.000 0.982 65 R CB 0.222 30.518 30.300 -0.006 0.000 0.868 65 R HN -0.043 nan 8.270 nan 0.000 0.453 66 K N 0.172 120.570 120.400 -0.005 0.000 2.284 66 K HA 0.049 4.450 4.320 0.134 0.000 0.198 66 K C 1.006 177.604 176.600 -0.004 0.000 1.048 66 K CA 0.390 56.675 56.287 -0.004 0.000 0.987 66 K CB 0.211 32.709 32.500 -0.004 0.000 0.800 66 K HN 0.133 nan 8.250 nan 0.000 0.486 67 K N -0.235 120.162 120.400 -0.004 0.000 2.952 67 K HA 0.150 4.551 4.320 0.134 0.000 0.323 67 K C 1.516 178.114 176.600 -0.004 0.000 1.003 67 K CA 0.389 56.674 56.287 -0.004 0.000 1.156 67 K CB 0.053 32.550 32.500 -0.004 0.000 1.339 67 K HN 0.030 nan 8.250 nan 0.000 0.516 68 G N 0.092 108.890 108.800 -0.004 0.000 2.679 68 G HA2 -0.146 3.895 3.960 0.134 0.000 0.212 68 G HA3 -0.146 3.895 3.960 0.134 0.000 0.212 68 G C -0.102 174.795 174.900 -0.004 0.000 1.137 68 G CA 0.519 45.617 45.100 -0.004 0.000 0.787 68 G HN 0.845 nan 8.290 nan 0.000 0.534 69 E N -0.217 119.980 120.200 -0.005 0.000 2.199 69 E HA -0.178 4.252 4.350 0.134 0.000 0.208 69 E C -1.806 174.791 176.600 -0.005 0.000 1.310 69 E CA -0.030 56.367 56.400 -0.005 0.000 0.709 69 E CB -0.443 29.254 29.700 -0.005 0.000 1.127 69 E HN 0.345 nan 8.360 nan 0.000 0.354 70 P HA 0.027 nan 4.420 nan 0.000 0.235 70 P C 0.684 177.981 177.300 -0.005 0.000 1.725 70 P CA 0.258 63.355 63.100 -0.005 0.000 0.894 70 P CB 0.102 31.799 31.700 -0.004 0.000 1.704 71 V N -4.352 115.558 119.914 -0.006 0.000 3.546 71 V HA -0.129 4.072 4.120 0.134 0.000 0.272 71 V C 1.353 177.443 176.094 -0.007 0.000 1.228 71 V CA 1.101 63.396 62.300 -0.007 0.000 1.184 71 V CB -1.023 30.795 31.823 -0.008 0.000 0.886 71 V HN 0.141 nan 8.190 nan 0.000 0.508 72 D N 1.015 121.411 120.400 -0.006 0.000 2.182 72 D HA -0.184 4.536 4.640 0.134 0.000 0.201 72 D C 1.989 178.286 176.300 -0.005 0.000 0.986 72 D CA 1.826 55.823 54.000 -0.005 0.000 0.847 72 D CB 0.296 41.093 40.800 -0.004 0.000 0.942 72 D HN 0.726 nan 8.370 nan 0.000 0.467 73 E N 0.304 120.500 120.200 -0.006 0.000 2.016 73 E HA -0.066 4.365 4.350 0.134 0.000 0.190 73 E C 2.510 179.106 176.600 -0.007 0.000 0.985 73 E CA 0.167 56.564 56.400 -0.006 0.000 0.802 73 E CB 0.018 29.715 29.700 -0.006 0.000 0.762 73 E HN 0.161 nan 8.360 nan 0.000 0.448 74 L N 0.928 122.145 121.223 -0.009 0.000 2.051 74 L HA -0.254 4.167 4.340 0.134 0.000 0.214 74 L C 2.430 179.294 176.870 -0.011 0.000 1.076 74 L CA 1.046 55.879 54.840 -0.011 0.000 0.758 74 L CB -0.466 41.585 42.059 -0.013 0.000 0.890 74 L HN 0.273 nan 8.230 nan 0.000 0.433 75 L N -0.808 120.410 121.223 -0.009 0.000 2.549 75 L HA -0.136 4.285 4.340 0.134 0.000 0.229 75 L C 2.447 179.313 176.870 -0.007 0.000 1.158 75 L CA 0.569 55.404 54.840 -0.008 0.000 0.842 75 L CB -0.549 41.506 42.059 -0.007 0.000 0.952 75 L HN 0.256 nan 8.230 nan 0.000 0.452 76 A N -0.490 122.326 122.820 -0.007 0.000 1.973 76 A HA -0.054 4.347 4.320 0.134 0.000 0.210 76 A C 2.291 179.871 177.584 -0.006 0.000 1.200 76 A CA 0.313 52.347 52.037 -0.005 0.000 0.707 76 A CB -0.027 18.971 19.000 -0.005 0.000 0.862 76 A HN 0.173 nan 8.150 nan 0.000 0.461 77 K N 0.121 120.517 120.400 -0.007 0.000 2.288 77 K HA -0.014 4.387 4.320 0.134 0.000 0.201 77 K C 1.923 178.518 176.600 -0.008 0.000 1.048 77 K CA 1.137 57.419 56.287 -0.008 0.000 0.956 77 K CB -0.025 32.470 32.500 -0.010 0.000 0.746 77 K HN 0.432 nan 8.250 nan 0.000 0.461 78 S N 0.648 116.342 115.700 -0.010 0.000 2.345 78 S HA -0.060 4.491 4.470 0.134 0.000 0.219 78 S C 1.624 176.220 174.600 -0.007 0.000 1.031 78 S CA 0.964 59.158 58.200 -0.010 0.000 0.984 78 S CB -0.108 63.085 63.200 -0.011 0.000 0.874 78 S HN 0.337 nan 8.310 nan 0.000 0.451 79 R N 1.159 121.656 120.500 -0.005 0.000 2.200 79 R HA -0.084 4.337 4.340 0.134 0.000 0.234 79 R C 2.288 178.586 176.300 -0.002 0.000 1.127 79 R CA 1.198 57.296 56.100 -0.004 0.000 0.989 79 R CB -0.141 30.157 30.300 -0.004 0.000 0.869 79 R HN 0.544 nan 8.270 nan 0.000 0.459 80 E N 1.083 121.281 120.200 -0.003 0.000 2.051 80 E HA -0.104 4.327 4.350 0.134 0.000 0.189 80 E C 1.888 178.488 176.600 0.000 0.000 0.979 80 E CA 0.665 57.064 56.400 -0.001 0.000 0.803 80 E CB 0.080 29.779 29.700 -0.002 0.000 0.761 80 E HN 0.235 nan 8.360 nan 0.000 0.451 81 I N 1.029 121.598 120.570 -0.001 0.000 2.163 81 I HA -0.280 3.971 4.170 0.134 0.000 0.243 81 I C 2.343 178.462 176.117 0.003 0.000 1.085 81 I CA 0.980 62.280 61.300 0.001 0.000 1.347 81 I CB -0.253 37.745 38.000 -0.003 0.000 1.044 81 I HN 0.096 nan 8.210 nan 0.000 0.408 82 V N 0.773 120.687 119.914 0.001 0.000 2.490 82 V HA -0.273 3.927 4.120 0.134 0.000 0.250 82 V C 2.457 178.553 176.094 0.003 0.000 1.061 82 V CA 1.822 64.124 62.300 0.002 0.000 1.064 82 V CB -0.924 30.900 31.823 0.000 0.000 0.670 82 V HN 0.445 nan 8.190 nan 0.000 0.461 83 K N 0.496 120.898 120.400 0.003 0.000 2.025 83 K HA -0.226 4.174 4.320 0.134 0.000 0.207 83 K C 2.427 179.030 176.600 0.005 0.000 1.049 83 K CA 1.482 57.770 56.287 0.003 0.000 0.933 83 K CB -0.104 32.397 32.500 0.002 0.000 0.714 83 K HN 0.227 nan 8.250 nan 0.000 0.438 84 R N 1.433 121.937 120.500 0.006 0.000 2.082 84 R HA -0.045 4.376 4.340 0.134 0.000 0.234 84 R C 2.156 178.462 176.300 0.011 0.000 1.136 84 R CA 1.728 57.833 56.100 0.008 0.000 0.935 84 R CB -0.857 29.448 30.300 0.008 0.000 0.842 84 R HN 0.321 nan 8.270 nan 0.000 0.430 85 I N -0.300 120.276 120.570 0.011 0.000 2.091 85 I HA -0.341 3.910 4.170 0.134 0.000 0.240 85 I C 2.244 178.371 176.117 0.016 0.000 1.046 85 I CA 1.988 63.297 61.300 0.015 0.000 1.306 85 I CB -0.926 37.082 38.000 0.013 0.000 1.018 85 I HN 0.502 nan 8.210 nan 0.000 0.404 86 G N -0.010 108.797 108.800 0.013 0.000 2.446 86 G HA2 -0.258 3.782 3.960 0.134 0.000 0.217 86 G HA3 -0.258 3.782 3.960 0.134 0.000 0.217 86 G C 1.468 176.377 174.900 0.014 0.000 1.168 86 G CA 0.863 45.970 45.100 0.012 0.000 0.771 86 G HN 0.457 nan 8.290 nan 0.000 0.551 87 E N 0.061 120.268 120.200 0.012 0.000 2.049 87 E HA -0.127 4.303 4.350 0.134 0.000 0.198 87 E C 2.619 179.230 176.600 0.019 0.000 1.007 87 E CA 0.884 57.291 56.400 0.012 0.000 0.809 87 E CB -0.263 29.443 29.700 0.010 0.000 0.749 87 E HN 0.394 nan 8.360 nan 0.000 0.450 88 L N 0.970 122.206 121.223 0.023 0.000 1.989 88 L HA -0.247 4.173 4.340 0.134 0.000 0.211 88 L C 2.499 179.395 176.870 0.044 0.000 1.071 88 L CA 1.448 56.307 54.840 0.033 0.000 0.749 88 L CB -0.486 41.591 42.059 0.031 0.000 0.890 88 L HN 0.165 nan 8.230 nan 0.000 0.431 89 E N -0.025 120.199 120.200 0.040 0.000 2.086 89 E HA -0.262 4.169 4.350 0.134 0.000 0.200 89 E C 1.997 178.623 176.600 0.043 0.000 1.012 89 E CA 1.562 57.991 56.400 0.048 0.000 0.812 89 E CB -0.185 29.537 29.700 0.036 0.000 0.743 89 E HN 0.488 nan 8.360 nan 0.000 0.453 90 N N 0.749 119.464 118.700 0.026 0.000 2.084 90 N HA -0.168 4.653 4.740 0.134 0.000 0.190 90 N C 1.699 177.219 175.510 0.017 0.000 1.030 90 N CA 1.057 54.116 53.050 0.015 0.000 0.849 90 N CB -0.230 38.261 38.487 0.006 0.000 1.012 90 N HN 0.284 nan 8.380 nan 0.000 0.423 91 E N 0.482 120.697 120.200 0.025 0.000 2.130 91 E HA -0.127 4.303 4.350 0.134 0.000 0.196 91 E C 2.020 178.648 176.600 0.048 0.000 0.998 91 E CA 0.882 57.299 56.400 0.028 0.000 0.806 91 E CB 0.065 29.786 29.700 0.034 0.000 0.738 91 E HN 0.107 nan 8.360 nan 0.000 0.459 92 V N 1.081 121.043 119.914 0.081 0.000 2.307 92 V HA -0.232 3.968 4.120 0.134 0.000 0.245 92 V C 2.307 178.437 176.094 0.060 0.000 1.045 92 V CA 1.922 64.308 62.300 0.145 0.000 1.024 92 V CB -0.456 31.500 31.823 0.222 0.000 0.651 92 V HN 0.195 nan 8.190 nan 0.000 0.449 93 E N 0.627 120.847 120.200 0.033 0.000 2.130 93 E HA -0.273 4.158 4.350 0.134 0.000 0.196 93 E C 2.022 178.589 176.600 -0.055 0.000 0.998 93 E CA 1.732 58.123 56.400 -0.015 0.000 0.806 93 E CB -0.223 29.473 29.700 -0.007 0.000 0.738 93 E HN 0.592 nan 8.360 nan 0.000 0.459 94 E N -0.827 119.348 120.200 -0.041 0.000 2.107 94 E HA -0.065 4.365 4.350 0.134 0.000 0.191 94 E C 1.761 178.309 176.600 -0.088 0.000 0.982 94 E CA 0.655 57.017 56.400 -0.064 0.000 0.809 94 E CB -0.225 29.448 29.700 -0.046 0.000 0.756 94 E HN 0.242 nan 8.360 nan 0.000 0.459 95 L N 0.726 121.908 121.223 -0.068 0.000 2.056 95 L HA -0.099 4.321 4.340 0.134 0.000 0.207 95 L C 2.153 178.906 176.870 -0.195 0.000 1.078 95 L CA 1.607 56.395 54.840 -0.085 0.000 0.749 95 L CB -0.411 41.648 42.059 0.000 0.000 0.901 95 L HN 0.025 nan 8.230 nan 0.000 0.433 96 K N -0.656 119.567 120.400 -0.296 0.000 2.103 96 K HA -0.200 4.200 4.320 0.134 0.000 0.207 96 K C 2.132 178.586 176.600 -0.243 0.000 1.048 96 K CA 1.307 57.350 56.287 -0.406 0.000 0.930 96 K CB -0.002 32.253 32.500 -0.408 0.000 0.716 96 K HN 0.249 nan 8.250 nan 0.000 0.444 97 K N 0.697 120.987 120.400 -0.184 0.000 2.001 97 K HA -0.145 4.256 4.320 0.134 0.000 0.208 97 K C 1.991 178.487 176.600 -0.174 0.000 1.048 97 K CA 1.514 57.705 56.287 -0.161 0.000 0.932 97 K CB -0.022 32.388 32.500 -0.150 0.000 0.715 97 K HN 0.052 nan 8.250 nan 0.000 0.437 98 K N 0.715 120.994 120.400 -0.202 0.000 2.103 98 K HA -0.142 4.258 4.320 0.134 0.000 0.207 98 K C 2.109 178.583 176.600 -0.210 0.000 1.048 98 K CA 1.372 57.491 56.287 -0.281 0.000 0.930 98 K CB -0.201 32.171 32.500 -0.213 0.000 0.716 98 K HN 0.139 nan 8.250 nan 0.000 0.444 99 I N 1.280 121.788 120.570 -0.103 0.000 2.142 99 I HA -0.278 3.972 4.170 0.134 0.000 0.240 99 I C 1.885 178.002 176.117 0.001 0.000 1.078 99 I CA 1.249 62.542 61.300 -0.012 0.000 1.343 99 I CB -0.318 37.618 38.000 -0.107 0.000 1.046 99 I HN 0.141 nan 8.210 nan 0.000 0.405 100 D N 0.130 120.504 120.400 -0.044 0.000 2.149 100 D HA -0.250 4.471 4.640 0.134 0.000 0.198 100 D C 1.907 178.241 176.300 0.056 0.000 0.990 100 D CA 1.336 55.368 54.000 0.053 0.000 0.839 100 D CB -0.388 40.427 40.800 0.025 0.000 0.948 100 D HN 0.386 nan 8.370 nan 0.000 0.460 101 Y N 0.371 120.517 120.300 -0.255 0.000 2.114 101 Y HA -0.346 4.282 4.550 0.130 0.000 0.282 101 Y C 2.121 177.808 175.900 -0.354 0.000 1.165 101 Y CA 1.799 59.660 58.100 -0.399 0.000 1.148 101 Y CB -0.618 37.480 38.460 -0.604 0.000 0.972 101 Y HN 0.078 nan 8.280 nan 0.000 0.504 102 Y N -0.520 119.667 120.300 -0.189 0.000 2.220 102 Y HA -0.194 4.435 4.550 0.133 0.000 0.291 102 Y C 2.358 178.171 175.900 -0.146 0.000 1.129 102 Y CA 0.888 58.714 58.100 -0.456 0.000 1.161 102 Y CB -0.279 37.878 38.460 -0.506 0.000 0.997 102 Y HN 0.094 nan 8.280 nan 0.000 0.522 103 L N -1.826 119.475 121.223 0.131 0.000 2.083 103 L HA -0.250 4.170 4.340 0.134 0.000 0.209 103 L C 1.807 178.721 176.870 0.073 0.000 1.083 103 L CA 1.281 56.188 54.840 0.110 0.000 0.752 103 L CB -0.546 41.551 42.059 0.064 0.000 0.899 103 L HN 0.354 nan 8.230 nan 0.000 0.433 104 W N 0.156 121.374 121.300 -0.136 0.000 2.595 104 W HA -0.033 4.700 4.660 0.123 0.000 0.257 104 W C 1.899 178.404 176.519 -0.023 0.000 1.267 104 W CA 0.507 57.763 57.345 -0.149 0.000 1.300 104 W CB 0.018 29.347 29.460 -0.219 0.000 1.120 104 W HN -0.015 nan 8.180 nan 0.000 0.618 105 R N -0.143 120.473 120.500 0.194 0.000 2.552 105 R HA 0.276 4.697 4.340 0.134 0.000 0.314 105 R C -0.317 176.373 176.300 0.649 0.000 1.041 105 R CA -0.006 56.309 56.100 0.358 0.000 1.076 105 R CB -0.175 30.235 30.300 0.184 0.000 1.290 105 R HN 0.047 nan 8.270 nan 0.000 0.563 106 L N 2.727 124.275 121.223 0.541 0.000 2.346 106 L HA 0.468 4.889 4.340 0.134 0.000 0.276 106 L C -2.190 174.902 176.870 0.371 0.000 1.006 106 L CA -2.394 52.698 54.840 0.420 0.000 0.817 106 L CB 2.277 44.532 42.059 0.325 0.000 1.272 106 L HN -0.163 nan 8.230 nan 0.000 0.421 107 P HA 0.003 nan 4.420 nan 0.000 0.271 107 P C -0.661 176.567 177.300 -0.119 0.000 1.218 107 P CA -0.387 62.492 63.100 -0.369 0.000 0.780 107 P CB 0.729 31.870 31.700 -0.931 0.000 0.901 108 N N 2.342 120.879 118.700 -0.273 0.000 2.329 108 N HA -0.032 4.789 4.740 0.134 0.000 0.237 108 N C 0.016 175.481 175.510 -0.076 0.000 1.258 108 N CA 0.160 53.145 53.050 -0.108 0.000 0.866 108 N CB 0.105 38.402 38.487 -0.316 0.000 1.102 108 N HN 0.228 nan 8.380 nan 0.000 0.440 109 I N 2.189 122.764 120.570 0.009 0.000 2.556 109 I HA -0.015 4.235 4.170 0.134 0.000 0.284 109 I C 1.291 177.417 176.117 0.015 0.000 1.114 109 I CA -0.126 61.179 61.300 0.008 0.000 1.418 109 I CB -0.268 37.756 38.000 0.041 0.000 1.394 109 I HN 0.500 nan 8.210 nan 0.000 0.552 110 T N 3.760 118.312 114.554 -0.004 0.000 2.913 110 T HA 0.119 4.550 4.350 0.134 0.000 0.297 110 T C 0.207 174.946 174.700 0.065 0.000 1.029 110 T CA -0.447 61.669 62.100 0.027 0.000 1.104 110 T CB 1.063 69.927 68.868 -0.007 0.000 0.964 110 T HN 0.531 nan 8.240 nan 0.000 0.532 111 H N 3.846 122.910 119.070 -0.010 0.000 2.629 111 H HA 0.182 4.819 4.556 0.134 0.000 0.357 111 H C -1.556 173.702 175.328 -0.117 0.000 1.121 111 H CA -1.989 53.995 56.048 -0.106 0.000 1.406 111 H CB 1.522 31.122 29.762 -0.270 0.000 1.456 111 H HN 0.466 nan 8.280 nan 0.000 0.579 112 P HA -0.105 nan 4.420 nan 0.000 0.234 112 P C 0.947 178.277 177.300 0.050 0.000 1.167 112 P CA 0.863 63.907 63.100 -0.094 0.000 0.763 112 P CB 0.154 31.732 31.700 -0.202 0.000 0.835 113 S N -1.513 114.353 115.700 0.278 0.000 2.527 113 S HA 0.045 4.596 4.470 0.134 0.000 0.222 113 S C 0.935 175.562 174.600 0.044 0.000 0.985 113 S CA -0.219 58.053 58.200 0.119 0.000 0.921 113 S CB -1.012 62.199 63.200 0.018 0.000 0.772 113 S HN -0.101 nan 8.310 nan 0.000 0.529 114 V N 5.354 125.298 119.914 0.049 0.000 2.479 114 V HA 0.244 4.445 4.120 0.134 0.000 0.281 114 V C -1.914 174.184 176.094 0.006 0.000 1.031 114 V CA -1.671 60.637 62.300 0.013 0.000 1.038 114 V CB 0.199 32.028 31.823 0.010 0.000 0.981 114 V HN 0.359 nan 8.190 nan 0.000 0.478 115 P HA 0.203 nan 4.420 nan 0.000 0.275 115 P C -0.487 176.808 177.300 -0.009 0.000 1.228 115 P CA -0.174 62.925 63.100 -0.002 0.000 0.786 115 P CB 0.991 32.690 31.700 -0.001 0.000 0.927 116 V N 2.248 122.155 119.914 -0.011 0.000 2.614 116 V HA 0.601 4.801 4.120 0.134 0.000 0.291 116 V C 1.143 177.228 176.094 -0.015 0.000 1.049 116 V CA 0.614 62.905 62.300 -0.015 0.000 1.038 116 V CB 0.522 32.335 31.823 -0.016 0.000 0.980 116 V HN 0.965 nan 8.190 nan 0.000 0.481 117 G N 3.020 111.810 108.800 -0.017 0.000 2.645 117 G HA2 0.490 4.531 3.960 0.134 0.000 0.292 117 G HA3 0.490 4.531 3.960 0.134 0.000 0.292 117 G C -0.200 174.692 174.900 -0.015 0.000 1.415 117 G CA -0.114 44.977 45.100 -0.014 0.000 0.785 117 G HN 0.601 nan 8.290 nan 0.000 0.483 118 K N -1.118 119.275 120.400 -0.011 0.000 2.240 118 K HA 0.266 4.666 4.320 0.134 0.000 0.202 118 K C 0.277 176.873 176.600 -0.006 0.000 1.053 118 K CA 1.518 57.800 56.287 -0.009 0.000 0.973 118 K CB 0.323 32.819 32.500 -0.007 0.000 0.924 118 K HN 0.642 nan 8.250 nan 0.000 0.477 119 D N -1.250 119.146 120.400 -0.005 0.000 3.158 119 D HA -0.035 4.686 4.640 0.134 0.000 0.314 119 D C 0.267 176.565 176.300 -0.004 0.000 1.308 119 D CA -0.601 53.397 54.000 -0.002 0.000 1.001 119 D CB -0.011 40.789 40.800 0.001 0.000 1.389 119 D HN -0.003 nan 8.370 nan 0.000 0.595 120 E N 0.023 120.222 120.200 -0.001 0.000 2.482 120 E HA -0.076 4.355 4.350 0.134 0.000 0.196 120 E C 0.130 176.728 176.600 -0.004 0.000 1.047 120 E CA 0.504 56.903 56.400 -0.002 0.000 0.869 120 E CB -0.534 29.168 29.700 0.004 0.000 0.836 120 E HN 0.350 nan 8.360 nan 0.000 0.520 121 N N 1.149 119.848 118.700 -0.002 0.000 2.461 121 N HA -0.023 4.797 4.740 0.134 0.000 0.188 121 N C -0.005 175.500 175.510 -0.008 0.000 1.134 121 N CA 0.424 53.472 53.050 -0.003 0.000 0.878 121 N CB 0.324 38.811 38.487 -0.000 0.000 0.972 121 N HN 0.183 nan 8.380 nan 0.000 0.456 122 D N -0.370 120.024 120.400 -0.010 0.000 2.469 122 D HA 0.112 4.833 4.640 0.134 0.000 0.215 122 D C 0.089 176.380 176.300 -0.014 0.000 1.154 122 D CA -0.188 53.805 54.000 -0.012 0.000 0.832 122 D CB 0.345 41.139 40.800 -0.010 0.000 1.008 122 D HN 0.040 nan 8.370 nan 0.000 0.506 123 N N 0.308 118.998 118.700 -0.017 0.000 2.288 123 N HA 0.133 4.953 4.740 0.134 0.000 0.237 123 N C -0.147 175.346 175.510 -0.028 0.000 1.311 123 N CA 0.193 53.231 53.050 -0.020 0.000 0.909 123 N CB 1.138 39.611 38.487 -0.024 0.000 1.167 123 N HN -0.227 nan 8.380 nan 0.000 0.476 124 V N 2.027 121.923 119.914 -0.030 0.000 2.447 124 V HA 0.289 4.490 4.120 0.134 0.000 0.292 124 V C -2.344 173.705 176.094 -0.075 0.000 1.021 124 V CA -1.577 60.700 62.300 -0.039 0.000 0.850 124 V CB 1.834 33.648 31.823 -0.015 0.000 1.005 124 V HN 0.525 nan 8.190 nan 0.000 0.426 125 P HA 0.250 nan 4.420 nan 0.000 0.266 125 P C 0.621 177.816 177.300 -0.175 0.000 1.215 125 P CA 0.223 63.172 63.100 -0.252 0.000 0.763 125 P CB 0.397 31.960 31.700 -0.229 0.000 0.806 126 I N 0.851 121.280 120.570 -0.234 0.000 4.338 126 I HA 0.489 4.739 4.170 0.134 0.000 0.329 126 I C 0.195 176.234 176.117 -0.130 0.000 1.378 126 I CA -0.249 60.977 61.300 -0.124 0.000 1.170 126 I CB 0.464 38.410 38.000 -0.091 0.000 1.206 126 I HN 0.154 nan 8.210 nan 0.000 0.432 127 R N 0.981 121.310 120.500 -0.286 0.000 2.858 127 R HA 0.513 4.933 4.340 0.134 0.000 0.252 127 R C -2.313 173.777 176.300 -0.351 0.000 1.063 127 R CA -0.444 55.573 56.100 -0.138 0.000 0.955 127 R CB 1.360 31.610 30.300 -0.084 0.000 1.259 127 R HN 0.049 nan 8.270 nan 0.000 0.477 128 F N 2.187 122.108 119.950 -0.048 0.000 2.620 128 F HA 0.765 5.373 4.527 0.135 0.000 0.320 128 F C -0.785 174.962 175.800 -0.089 0.000 1.069 128 F CA -0.506 57.440 58.000 -0.090 0.000 0.953 128 F CB 1.944 40.892 39.000 -0.087 0.000 1.322 128 F HN 0.574 nan 8.300 nan 0.000 0.479 129 W N 0.395 121.544 121.300 -0.252 0.000 3.363 129 W HA 0.551 5.292 4.660 0.135 0.000 0.306 129 W C -0.381 176.031 176.519 -0.177 0.000 1.253 129 W CA -0.287 56.870 57.345 -0.313 0.000 1.195 129 W CB 1.750 30.823 29.460 -0.644 0.000 1.366 129 W HN 1.053 nan 8.180 nan 0.000 0.551 130 G N 3.066 111.077 108.800 -1.315 0.000 2.746 130 G HA2 -0.126 3.914 3.960 0.134 0.000 0.685 130 G HA3 -0.126 3.914 3.960 0.134 0.000 0.685 130 G C -1.308 173.318 174.900 -0.456 0.000 1.350 130 G CA -0.556 43.865 45.100 -1.131 0.000 0.837 130 G HN 0.746 nan 8.290 nan 0.000 0.564 131 K N 0.570 120.774 120.400 -0.327 0.000 2.347 131 K HA 0.651 5.051 4.320 0.134 0.000 0.262 131 K C 0.582 177.123 176.600 -0.098 0.000 1.052 131 K CA 0.043 56.224 56.287 -0.177 0.000 0.946 131 K CB 0.492 32.893 32.500 -0.165 0.000 1.220 131 K HN 1.274 nan 8.250 nan 0.000 0.450 132 A N 4.869 127.631 122.820 -0.097 0.000 2.454 132 A HA 0.207 4.607 4.320 0.134 0.000 0.260 132 A C -0.308 177.158 177.584 -0.198 0.000 1.106 132 A CA -0.341 51.587 52.037 -0.181 0.000 0.780 132 A CB 0.173 18.831 19.000 -0.570 0.000 1.044 132 A HN 0.819 nan 8.150 nan 0.000 0.498 133 R N 1.994 122.490 120.500 -0.006 0.000 2.248 133 R HA 0.406 4.827 4.340 0.134 0.000 0.328 133 R C -1.040 175.282 176.300 0.037 0.000 1.067 133 R CA -0.242 55.845 56.100 -0.022 0.000 0.924 133 R CB 0.793 31.091 30.300 -0.003 0.000 1.013 133 R HN 0.429 nan 8.270 nan 0.000 0.454 134 V N 3.701 123.543 119.914 -0.120 0.000 2.448 134 V HA 0.190 4.391 4.120 0.134 0.000 0.295 134 V C -0.400 175.705 176.094 0.019 0.000 1.025 134 V CA -1.076 61.185 62.300 -0.065 0.000 0.859 134 V CB 1.392 32.884 31.823 -0.552 0.000 0.988 134 V HN 0.709 nan 8.190 nan 0.000 0.431 135 W N 4.531 125.785 121.300 -0.075 0.000 2.210 135 W HA 0.239 4.980 4.660 0.134 0.000 0.330 135 W C 1.608 178.020 176.519 -0.179 0.000 1.334 135 W CA -0.540 56.684 57.345 -0.201 0.000 1.227 135 W CB 0.695 29.984 29.460 -0.286 0.000 1.178 135 W HN 0.769 nan 8.180 nan 0.000 0.560 136 K N 3.124 123.181 120.400 -0.572 0.000 2.077 136 K HA -0.217 4.184 4.320 0.134 0.000 0.213 136 K C 1.829 177.925 176.600 -0.840 0.000 1.051 136 K CA 2.115 58.025 56.287 -0.629 0.000 0.929 136 K CB -0.769 31.410 32.500 -0.534 0.000 0.715 136 K HN 0.767 nan 8.250 nan 0.000 0.451 137 G N -0.906 106.841 108.800 -1.754 0.000 2.708 137 G HA2 -0.164 3.877 3.960 0.134 0.000 0.210 137 G HA3 -0.164 3.877 3.960 0.134 0.000 0.210 137 G C 0.737 175.298 174.900 -0.565 0.000 1.141 137 G CA 0.384 44.621 45.100 -1.438 0.000 0.788 137 G HN 0.392 nan 8.290 nan 0.000 0.531 138 H N -0.869 118.084 119.070 -0.195 0.000 2.874 138 H HA 0.212 4.848 4.556 0.134 0.000 0.264 138 H C 2.263 177.612 175.328 0.036 0.000 1.007 138 H CA -0.696 55.402 56.048 0.084 0.000 1.207 138 H CB -0.023 29.930 29.762 0.317 0.000 1.487 138 H HN 0.110 nan 8.280 nan 0.000 0.505 139 L N 1.410 122.632 121.223 -0.001 0.000 2.040 139 L HA -0.336 4.085 4.340 0.134 0.000 0.228 139 L C 2.088 178.955 176.870 -0.005 0.000 1.092 139 L CA 2.469 57.258 54.840 -0.085 0.000 0.805 139 L CB -0.442 41.532 42.059 -0.141 0.000 0.905 139 L HN 0.341 nan 8.230 nan 0.000 0.443 140 E N -0.542 119.662 120.200 0.006 0.000 2.031 140 E HA -0.289 4.141 4.350 0.134 0.000 0.193 140 E C 2.355 178.986 176.600 0.050 0.000 0.994 140 E CA 1.417 57.826 56.400 0.015 0.000 0.800 140 E CB -0.182 29.520 29.700 0.004 0.000 0.752 140 E HN 0.405 nan 8.360 nan 0.000 0.447 141 R N -0.465 120.096 120.500 0.101 0.000 2.091 141 R HA -0.195 4.225 4.340 0.134 0.000 0.238 141 R C 2.298 178.680 176.300 0.138 0.000 1.136 141 R CA 1.716 57.888 56.100 0.120 0.000 0.959 141 R CB -0.466 29.928 30.300 0.156 0.000 0.856 141 R HN 0.276 nan 8.270 nan 0.000 0.437 142 F N 1.069 121.032 119.950 0.022 0.000 2.069 142 F HA -0.199 4.409 4.527 0.134 0.000 0.298 142 F C 1.706 177.411 175.800 -0.158 0.000 1.113 142 F CA 1.643 59.571 58.000 -0.120 0.000 1.214 142 F CB -0.292 38.472 39.000 -0.394 0.000 0.978 142 F HN -0.016 nan 8.300 nan 0.000 0.474 143 L N 0.070 121.230 121.223 -0.104 0.000 2.131 143 L HA -0.185 4.236 4.340 0.134 0.000 0.210 143 L C 2.566 179.318 176.870 -0.197 0.000 1.092 143 L CA 1.263 55.991 54.840 -0.187 0.000 0.759 143 L CB -0.839 41.190 42.059 -0.050 0.000 0.903 143 L HN 0.191 nan 8.230 nan 0.000 0.435 144 E N 0.058 120.189 120.200 -0.114 0.000 2.047 144 E HA -0.194 4.236 4.350 0.134 0.000 0.191 144 E C 2.232 178.770 176.600 -0.103 0.000 0.987 144 E CA 1.151 57.504 56.400 -0.079 0.000 0.799 144 E CB 0.046 29.731 29.700 -0.025 0.000 0.752 144 E HN 0.472 nan 8.360 nan 0.000 0.449 145 Q N -0.172 119.563 119.800 -0.108 0.000 2.230 145 Q HA -0.035 4.386 4.340 0.134 0.000 0.202 145 Q C 2.093 177.978 176.000 -0.192 0.000 0.963 145 Q CA 1.235 56.983 55.803 -0.092 0.000 0.866 145 Q CB -0.067 28.734 28.738 0.106 0.000 0.931 145 Q HN 0.233 nan 8.270 nan 0.000 0.452 146 S N -0.232 115.227 115.700 -0.401 0.000 2.501 146 S HA 0.009 4.559 4.470 0.134 0.000 0.220 146 S C 0.601 174.831 174.600 -0.616 0.000 0.997 146 S CA 0.016 57.872 58.200 -0.574 0.000 0.919 146 S CB 0.171 62.797 63.200 -0.957 0.000 0.778 146 S HN 0.316 nan 8.310 nan 0.000 0.523 147 Q N 0.047 119.645 119.800 -0.336 0.000 2.494 147 Q HA -0.206 4.215 4.340 0.134 0.000 0.266 147 Q C 0.999 176.838 176.000 -0.268 0.000 1.053 147 Q CA 0.325 55.985 55.803 -0.238 0.000 1.029 147 Q CB -2.321 26.317 28.738 -0.166 0.000 1.423 147 Q HN 0.978 nan 8.270 nan 0.000 0.516 148 G N -0.018 108.619 108.800 -0.271 0.000 2.228 148 G HA2 -0.409 3.631 3.960 0.134 0.000 0.270 148 G HA3 -0.409 3.631 3.960 0.134 0.000 0.270 148 G C 0.649 175.419 174.900 -0.217 0.000 0.976 148 G CA 1.076 46.079 45.100 -0.162 0.000 0.636 148 G HN 0.450 nan 8.290 nan 0.000 0.542 149 K N -0.721 119.423 120.400 -0.427 0.000 2.525 149 K HA 0.333 4.734 4.320 0.134 0.000 0.192 149 K C 1.053 177.343 176.600 -0.517 0.000 1.029 149 K CA 0.442 56.438 56.287 -0.484 0.000 1.029 149 K CB 0.239 32.366 32.500 -0.623 0.000 0.814 149 K HN 0.561 nan 8.250 nan 0.000 0.503 150 M N 1.233 120.573 119.600 -0.434 0.000 2.383 150 M HA 0.158 4.719 4.480 0.134 0.000 0.325 150 M C -0.906 175.425 176.300 0.050 0.000 1.092 150 M CA -0.622 54.562 55.300 -0.193 0.000 0.961 150 M CB 1.895 34.415 32.600 -0.133 0.000 1.672 150 M HN -0.093 nan 8.290 nan 0.000 0.438 151 E N 3.452 123.643 120.200 -0.015 0.000 2.354 151 E HA 0.331 4.761 4.350 0.134 0.000 0.269 151 E C -1.828 174.782 176.600 0.016 0.000 1.036 151 E CA -0.195 56.164 56.400 -0.068 0.000 0.876 151 E CB 0.729 30.335 29.700 -0.156 0.000 1.009 151 E HN 0.572 nan 8.360 nan 0.000 0.416 152 Y N 0.300 120.498 120.300 -0.169 0.000 2.728 152 Y HA 0.586 5.217 4.550 0.134 0.000 0.330 152 Y C -1.355 174.396 175.900 -0.248 0.000 1.234 152 Y CA -1.292 56.631 58.100 -0.296 0.000 1.070 152 Y CB 1.218 39.322 38.460 -0.593 0.000 1.300 152 Y HN 0.507 nan 8.280 nan 0.000 0.467 153 E N 1.500 121.685 120.200 -0.025 0.000 2.290 153 E HA 0.461 4.892 4.350 0.134 0.000 0.274 153 E C -1.599 174.994 176.600 -0.011 0.000 0.889 153 E CA -0.804 55.562 56.400 -0.057 0.000 0.760 153 E CB 1.658 31.313 29.700 -0.074 0.000 1.206 153 E HN 0.644 nan 8.360 nan 0.000 0.419 154 I N 4.346 124.916 120.570 0.001 0.000 2.581 154 I HA 0.254 4.505 4.170 0.134 0.000 0.288 154 I C 0.032 176.106 176.117 -0.071 0.000 1.047 154 I CA -0.388 60.891 61.300 -0.035 0.000 1.374 154 I CB 0.637 38.625 38.000 -0.020 0.000 1.423 154 I HN 0.610 nan 8.210 nan 0.000 0.549 155 L N 5.010 126.168 121.223 -0.108 0.000 2.356 155 L HA 0.267 4.688 4.340 0.134 0.000 0.277 155 L C 0.863 177.681 176.870 -0.086 0.000 0.996 155 L CA -0.540 54.181 54.840 -0.199 0.000 0.822 155 L CB 1.976 43.756 42.059 -0.465 0.000 1.256 155 L HN 0.512 nan 8.230 nan 0.000 0.413 156 E N 2.926 123.118 120.200 -0.013 0.000 2.015 156 E HA -0.104 4.327 4.350 0.134 0.000 0.191 156 E C 0.255 177.010 176.600 0.259 0.000 0.991 156 E CA 0.987 57.459 56.400 0.120 0.000 0.802 156 E CB -0.124 29.683 29.700 0.178 0.000 0.759 156 E HN 0.514 nan 8.360 nan 0.000 0.447 157 W N 2.043 123.441 121.300 0.163 0.000 2.150 157 W HA 0.360 5.100 4.660 0.134 0.000 0.341 157 W C 0.114 176.664 176.519 0.052 0.000 1.276 157 W CA -0.900 56.513 57.345 0.113 0.000 1.238 157 W CB 0.187 29.669 29.460 0.036 0.000 1.128 157 W HN -0.130 nan 8.180 nan 0.000 0.581 158 K N 3.296 123.703 120.400 0.012 0.000 2.258 158 K HA 0.288 4.688 4.320 0.134 0.000 0.284 158 K C -2.201 174.225 176.600 -0.289 0.000 1.051 158 K CA -1.593 54.268 56.287 -0.710 0.000 0.923 158 K CB 0.622 32.516 32.500 -1.010 0.000 1.046 158 K HN 0.055 nan 8.250 nan 0.000 0.474 159 P HA 0.026 nan 4.420 nan 0.000 0.269 159 P C -1.105 176.136 177.300 -0.099 0.000 1.209 159 P CA -0.071 62.934 63.100 -0.159 0.000 0.776 159 P CB 0.606 32.166 31.700 -0.234 0.000 0.876 160 K N 1.764 122.180 120.400 0.028 0.000 2.087 160 K HA 0.415 4.816 4.320 0.134 0.000 0.255 160 K C 0.097 176.674 176.600 -0.039 0.000 0.988 160 K CA -0.823 55.450 56.287 -0.022 0.000 0.915 160 K CB 0.630 33.140 32.500 0.016 0.000 1.043 160 K HN 0.356 nan 8.250 nan 0.000 0.457 161 L N 2.438 123.625 121.223 -0.061 0.000 2.439 161 L HA 0.067 4.488 4.340 0.134 0.000 0.261 161 L C 2.223 179.082 176.870 -0.017 0.000 1.153 161 L CA -0.436 54.374 54.840 -0.050 0.000 0.808 161 L CB 0.444 42.453 42.059 -0.083 0.000 1.126 161 L HN 0.846 nan 8.230 nan 0.000 0.460 162 H N 1.595 120.630 119.070 -0.058 0.000 2.387 162 H HA -0.110 4.527 4.556 0.134 0.000 0.299 162 H C 1.594 176.938 175.328 0.026 0.000 1.099 162 H CA 2.048 58.090 56.048 -0.011 0.000 1.315 162 H CB -0.422 29.334 29.762 -0.009 0.000 1.380 162 H HN 0.417 nan 8.280 nan 0.000 0.513 163 V N 2.292 121.735 119.914 -0.784 0.000 2.332 163 V HA -0.259 3.942 4.120 0.134 0.000 0.248 163 V C 2.266 178.271 176.094 -0.148 0.000 1.055 163 V CA 2.147 64.139 62.300 -0.514 0.000 1.038 163 V CB -0.443 31.080 31.823 -0.501 0.000 0.651 163 V HN 0.382 nan 8.190 nan 0.000 0.450 164 D N 0.239 120.568 120.400 -0.119 0.000 2.084 164 D HA -0.092 4.628 4.640 0.134 0.000 0.196 164 D C 2.261 178.553 176.300 -0.013 0.000 0.985 164 D CA 1.111 55.083 54.000 -0.046 0.000 0.826 164 D CB -0.304 40.467 40.800 -0.048 0.000 0.978 164 D HN 0.335 nan 8.370 nan 0.000 0.456 165 L N 0.692 121.913 121.223 -0.003 0.000 2.021 165 L HA -0.214 4.207 4.340 0.134 0.000 0.215 165 L C 2.692 179.580 176.870 0.030 0.000 1.074 165 L CA 0.862 55.717 54.840 0.025 0.000 0.760 165 L CB -0.449 41.644 42.059 0.057 0.000 0.889 165 L HN 0.044 nan 8.230 nan 0.000 0.433 166 L N -0.871 120.379 121.223 0.044 0.000 2.043 166 L HA -0.243 4.178 4.340 0.134 0.000 0.212 166 L C 2.788 179.677 176.870 0.031 0.000 1.075 166 L CA 1.176 56.047 54.840 0.052 0.000 0.752 166 L CB -0.523 41.598 42.059 0.103 0.000 0.891 166 L HN 0.315 nan 8.230 nan 0.000 0.432 167 E N 0.469 120.695 120.200 0.044 0.000 2.047 167 E HA -0.213 4.218 4.350 0.134 0.000 0.191 167 E C 2.154 178.757 176.600 0.005 0.000 0.987 167 E CA 1.630 58.050 56.400 0.032 0.000 0.799 167 E CB -0.145 29.583 29.700 0.047 0.000 0.752 167 E HN 0.652 nan 8.360 nan 0.000 0.449 168 I N -1.666 118.904 120.570 0.000 0.000 2.614 168 I HA -0.162 4.088 4.170 0.134 0.000 0.258 168 I C 1.606 177.712 176.117 -0.019 0.000 1.189 168 I CA 0.872 62.165 61.300 -0.012 0.000 1.462 168 I CB -0.123 37.868 38.000 -0.014 0.000 1.092 168 I HN -0.040 nan 8.210 nan 0.000 0.442 169 L N 2.036 123.250 121.223 -0.016 0.000 2.558 169 L HA 0.364 4.785 4.340 0.134 0.000 0.225 169 L C 1.679 178.523 176.870 -0.043 0.000 1.128 169 L CA 1.090 55.911 54.840 -0.031 0.000 0.868 169 L CB -0.626 41.419 42.059 -0.022 0.000 1.006 169 L HN 0.572 nan 8.230 nan 0.000 0.454 170 G N -0.717 108.062 108.800 -0.034 0.000 2.198 170 G HA2 -0.292 3.749 3.960 0.134 0.000 0.260 170 G HA3 -0.292 3.749 3.960 0.134 0.000 0.260 170 G C 1.074 175.946 174.900 -0.047 0.000 1.025 170 G CA 0.343 45.418 45.100 -0.042 0.000 0.769 170 G HN 0.527 nan 8.290 nan 0.000 0.507 171 G N -1.150 107.626 108.800 -0.041 0.000 2.985 171 G HA2 0.677 4.718 3.960 0.134 0.000 0.209 171 G HA3 0.677 4.718 3.960 0.134 0.000 0.209 171 G C 0.527 175.387 174.900 -0.066 0.000 1.165 171 G CA 1.609 46.685 45.100 -0.041 0.000 0.776 171 G HN 1.895 nan 8.290 nan 0.000 0.541 172 A N -0.529 122.225 122.820 -0.111 0.000 2.597 172 A HA 0.546 4.947 4.320 0.134 0.000 0.292 172 A C -2.348 175.072 177.584 -0.273 0.000 1.057 172 A CA -0.582 51.316 52.037 -0.232 0.000 0.674 172 A CB 1.383 20.117 19.000 -0.444 0.000 1.278 172 A HN -0.029 nan 8.150 nan 0.000 0.416 173 D N 0.654 120.891 120.400 -0.272 0.000 2.505 173 D HA 0.604 5.325 4.640 0.134 0.000 0.250 173 D C -0.385 175.839 176.300 -0.127 0.000 1.164 173 D CA -0.249 53.665 54.000 -0.144 0.000 0.870 173 D CB 0.829 41.577 40.800 -0.086 0.000 1.160 173 D HN 0.288 nan 8.370 nan 0.000 0.549 174 F N 1.940 121.992 119.950 0.171 0.000 2.317 174 F HA 0.145 4.753 4.527 0.134 0.000 0.290 174 F C 2.459 178.362 175.800 0.172 0.000 1.075 174 F CA 0.436 58.548 58.000 0.188 0.000 1.380 174 F CB -0.071 39.005 39.000 0.127 0.000 1.093 174 F HN 0.485 nan 8.300 nan 0.000 0.524 175 A N 1.179 124.179 122.820 0.298 0.000 1.859 175 A HA -0.267 4.133 4.320 0.134 0.000 0.218 175 A C 2.213 179.913 177.584 0.192 0.000 1.209 175 A CA 2.203 54.361 52.037 0.201 0.000 0.639 175 A CB -0.956 18.124 19.000 0.133 0.000 0.835 175 A HN 0.313 nan 8.150 nan 0.000 0.450 176 R N -0.717 119.889 120.500 0.177 0.000 2.105 176 R HA -0.102 4.319 4.340 0.134 0.000 0.239 176 R C 2.458 178.971 176.300 0.355 0.000 1.135 176 R CA 1.162 57.380 56.100 0.195 0.000 0.967 176 R CB -0.524 29.811 30.300 0.058 0.000 0.861 176 R HN 0.565 nan 8.270 nan 0.000 0.442 177 A N 1.399 124.482 122.820 0.439 0.000 1.877 177 A HA -0.140 4.261 4.320 0.134 0.000 0.216 177 A C 2.407 180.090 177.584 0.164 0.000 1.186 177 A CA 1.721 53.896 52.037 0.230 0.000 0.620 177 A CB -0.695 18.415 19.000 0.182 0.000 0.822 177 A HN 0.397 nan 8.150 nan 0.000 0.443 178 A N -0.226 122.728 122.820 0.224 0.000 1.978 178 A HA -0.194 4.206 4.320 0.134 0.000 0.220 178 A C 2.122 179.785 177.584 0.132 0.000 1.170 178 A CA 2.085 54.237 52.037 0.192 0.000 0.636 178 A CB -0.448 18.667 19.000 0.192 0.000 0.810 178 A HN 0.610 nan 8.150 nan 0.000 0.448 179 K N -0.558 119.918 120.400 0.126 0.000 2.057 179 K HA -0.048 4.353 4.320 0.134 0.000 0.206 179 K C 1.651 178.287 176.600 0.060 0.000 1.050 179 K CA 1.578 57.919 56.287 0.089 0.000 0.935 179 K CB -0.155 32.400 32.500 0.091 0.000 0.715 179 K HN 0.223 nan 8.250 nan 0.000 0.439 180 V N 0.059 120.009 119.914 0.060 0.000 2.599 180 V HA -0.046 4.155 4.120 0.134 0.000 0.245 180 V C 1.278 177.311 176.094 -0.102 0.000 1.046 180 V CA 1.689 63.986 62.300 -0.004 0.000 1.065 180 V CB 0.625 32.461 31.823 0.023 0.000 0.703 180 V HN 0.305 nan 8.190 nan 0.000 0.464 181 S N -1.684 113.942 115.700 -0.123 0.000 2.728 181 S HA 0.558 5.108 4.470 0.134 0.000 0.257 181 S C 0.558 175.182 174.600 0.041 0.000 1.060 181 S CA 0.421 58.476 58.200 -0.242 0.000 1.126 181 S CB 1.457 64.172 63.200 -0.809 0.000 1.099 181 S HN 0.870 nan 8.310 nan 0.000 0.617 182 G N 2.195 111.082 108.800 0.145 0.000 2.526 182 G HA2 -0.090 3.951 3.960 0.134 0.000 0.250 182 G HA3 -0.090 3.951 3.960 0.134 0.000 0.250 182 G C -0.310 174.782 174.900 0.320 0.000 1.289 182 G CA -0.532 44.706 45.100 0.231 0.000 0.947 182 G HN 0.872 nan 8.290 nan 0.000 0.517 183 S N -0.723 115.149 115.700 0.285 0.000 2.632 183 S HA 0.696 5.246 4.470 0.134 0.000 0.267 183 S C 0.947 175.683 174.600 0.228 0.000 1.276 183 S CA 0.722 59.062 58.200 0.234 0.000 0.998 183 S CB 1.427 64.715 63.200 0.147 0.000 0.953 183 S HN 1.697 nan 8.310 nan 0.000 0.547 184 R N -0.957 119.609 120.500 0.110 0.000 3.878 184 R HA -0.145 4.275 4.340 0.134 0.000 0.330 184 R C -1.168 175.081 176.300 -0.085 0.000 1.186 184 R CA 0.852 56.909 56.100 -0.072 0.000 0.885 184 R CB -2.349 27.676 30.300 -0.459 0.000 1.377 184 R HN 0.664 nan 8.270 nan 0.000 0.523 185 F N -0.576 119.499 119.950 0.207 0.000 2.618 185 F HA 0.680 5.287 4.527 0.134 0.000 0.332 185 F C 0.319 176.213 175.800 0.157 0.000 1.061 185 F CA -0.859 57.178 58.000 0.062 0.000 0.974 185 F CB 1.537 40.530 39.000 -0.011 0.000 1.310 185 F HN 0.007 nan 8.300 nan 0.000 0.491 186 Y N -1.388 119.095 120.300 0.306 0.000 2.689 186 Y HA 0.608 5.239 4.550 0.134 0.000 0.333 186 Y C -2.255 173.607 175.900 -0.064 0.000 1.208 186 Y CA -1.955 56.224 58.100 0.132 0.000 1.055 186 Y CB 1.085 39.640 38.460 0.159 0.000 1.304 186 Y HN 0.458 nan 8.280 nan 0.000 0.455 187 Y N 1.838 122.227 120.300 0.149 0.000 2.328 187 Y HA 0.542 5.173 4.550 0.135 0.000 0.333 187 Y C -0.954 174.980 175.900 0.057 0.000 0.958 187 Y CA -0.864 57.281 58.100 0.074 0.000 1.167 187 Y CB 1.629 40.082 38.460 -0.012 0.000 1.151 187 Y HN 0.470 nan 8.280 nan 0.000 0.470 188 L N 5.001 126.398 121.223 0.291 0.000 2.334 188 L HA 0.538 4.959 4.340 0.134 0.000 0.277 188 L C -0.600 176.334 176.870 0.105 0.000 1.075 188 L CA -0.360 54.563 54.840 0.138 0.000 0.804 188 L CB 0.982 43.130 42.059 0.149 0.000 1.174 188 L HN 0.538 nan 8.230 nan 0.000 0.438 189 L N 2.808 124.054 121.223 0.039 0.000 2.303 189 L HA 0.579 5.000 4.340 0.134 0.000 0.256 189 L C 0.494 177.371 176.870 0.011 0.000 1.034 189 L CA -1.076 53.778 54.840 0.024 0.000 0.832 189 L CB 1.483 43.533 42.059 -0.014 0.000 1.403 189 L HN 0.672 nan 8.230 nan 0.000 0.419 190 N N 1.181 119.884 118.700 0.005 0.000 1.152 190 N HA -0.290 4.531 4.740 0.134 0.000 0.106 190 N C 0.978 176.484 175.510 -0.007 0.000 0.699 190 N CA 1.655 54.699 53.050 -0.011 0.000 0.823 190 N CB -0.562 37.893 38.487 -0.054 0.000 1.072 190 N HN 0.826 nan 8.380 nan 0.000 0.686 191 E N 0.776 120.916 120.200 -0.100 0.000 2.200 191 E HA -0.229 4.202 4.350 0.134 0.000 0.211 191 E C 1.907 178.525 176.600 0.030 0.000 1.048 191 E CA 1.697 57.983 56.400 -0.189 0.000 0.851 191 E CB -0.462 28.889 29.700 -0.581 0.000 0.747 191 E HN 0.533 nan 8.360 nan 0.000 0.462 192 I N 1.200 121.777 120.570 0.013 0.000 2.423 192 I HA -0.171 4.080 4.170 0.134 0.000 0.254 192 I C 2.569 178.748 176.117 0.104 0.000 1.151 192 I CA 0.697 62.036 61.300 0.066 0.000 1.421 192 I CB -1.084 36.932 38.000 0.028 0.000 1.079 192 I HN -0.032 nan 8.210 nan 0.000 0.431 193 V N 0.832 120.810 119.914 0.105 0.000 2.323 193 V HA -0.211 3.989 4.120 0.134 0.000 0.244 193 V C 2.529 178.718 176.094 0.157 0.000 1.041 193 V CA 1.188 63.565 62.300 0.128 0.000 1.025 193 V CB -0.221 31.673 31.823 0.117 0.000 0.656 193 V HN 0.192 nan 8.190 nan 0.000 0.451 194 I N -0.259 120.428 120.570 0.194 0.000 2.179 194 I HA -0.222 4.029 4.170 0.134 0.000 0.242 194 I C 2.465 178.710 176.117 0.215 0.000 1.088 194 I CA 1.616 63.052 61.300 0.226 0.000 1.357 194 I CB -1.233 36.982 38.000 0.357 0.000 1.051 194 I HN 0.324 nan 8.210 nan 0.000 0.409 195 L N 1.372 122.763 121.223 0.280 0.000 2.013 195 L HA -0.275 4.146 4.340 0.134 0.000 0.212 195 L C 2.298 179.248 176.870 0.132 0.000 1.073 195 L CA 2.142 57.113 54.840 0.219 0.000 0.753 195 L CB -0.950 41.251 42.059 0.237 0.000 0.890 195 L HN 0.254 nan 8.230 nan 0.000 0.432 196 D N -0.490 119.990 120.400 0.134 0.000 2.088 196 D HA -0.232 4.488 4.640 0.134 0.000 0.191 196 D C 2.211 178.586 176.300 0.125 0.000 0.992 196 D CA 2.179 56.257 54.000 0.129 0.000 0.831 196 D CB -0.269 40.623 40.800 0.153 0.000 0.973 196 D HN 0.456 nan 8.370 nan 0.000 0.447 197 L N 0.401 121.702 121.223 0.129 0.000 2.079 197 L HA -0.185 4.236 4.340 0.134 0.000 0.210 197 L C 2.800 179.700 176.870 0.050 0.000 1.081 197 L CA 1.196 56.093 54.840 0.095 0.000 0.752 197 L CB -0.690 41.429 42.059 0.100 0.000 0.896 197 L HN 0.043 nan 8.230 nan 0.000 0.433 198 A N 0.621 123.473 122.820 0.053 0.000 1.873 198 A HA -0.216 4.184 4.320 0.134 0.000 0.218 198 A C 2.257 179.755 177.584 -0.143 0.000 1.193 198 A CA 1.792 53.821 52.037 -0.013 0.000 0.629 198 A CB -0.836 18.182 19.000 0.030 0.000 0.826 198 A HN 0.375 nan 8.150 nan 0.000 0.447 199 L N -0.631 120.565 121.223 -0.045 0.000 2.131 199 L HA -0.157 4.264 4.340 0.134 0.000 0.210 199 L C 2.436 179.286 176.870 -0.033 0.000 1.092 199 L CA 0.919 55.748 54.840 -0.018 0.000 0.759 199 L CB -0.419 41.652 42.059 0.020 0.000 0.903 199 L HN 0.410 nan 8.230 nan 0.000 0.435 200 I N -0.904 119.649 120.570 -0.029 0.000 2.163 200 I HA -0.264 3.986 4.170 0.134 0.000 0.240 200 I C 2.788 178.855 176.117 -0.084 0.000 1.081 200 I CA 1.113 62.391 61.300 -0.037 0.000 1.353 200 I CB -0.342 37.654 38.000 -0.008 0.000 1.054 200 I HN 0.212 nan 8.210 nan 0.000 0.407 201 R N 0.249 120.687 120.500 -0.103 0.000 2.083 201 R HA -0.219 4.201 4.340 0.134 0.000 0.237 201 R C 2.345 178.513 176.300 -0.219 0.000 1.137 201 R CA 1.757 57.796 56.100 -0.103 0.000 0.951 201 R CB -0.970 29.325 30.300 -0.010 0.000 0.851 201 R HN 0.269 nan 8.270 nan 0.000 0.434 202 F N 1.666 121.189 119.950 -0.711 0.000 2.043 202 F HA -0.273 4.335 4.527 0.135 0.000 0.297 202 F C 2.359 178.005 175.800 -0.257 0.000 1.121 202 F CA 1.507 59.135 58.000 -0.620 0.000 1.199 202 F CB -0.919 37.709 39.000 -0.619 0.000 0.968 202 F HN 0.043 nan 8.300 nan 0.000 0.478 203 A N 0.482 123.027 122.820 -0.459 0.000 1.892 203 A HA -0.196 4.205 4.320 0.134 0.000 0.218 203 A C 2.186 179.577 177.584 -0.323 0.000 1.188 203 A CA 1.925 53.674 52.037 -0.481 0.000 0.631 203 A CB -1.338 17.503 19.000 -0.265 0.000 0.822 203 A HN 0.470 nan 8.150 nan 0.000 0.447 204 L N 0.236 121.346 121.223 -0.189 0.000 1.970 204 L HA -0.197 4.224 4.340 0.134 0.000 0.212 204 L C 2.014 178.839 176.870 -0.075 0.000 1.071 204 L CA 2.401 57.182 54.840 -0.098 0.000 0.751 204 L CB -1.190 40.848 42.059 -0.036 0.000 0.889 204 L HN 0.385 nan 8.230 nan 0.000 0.432 205 D N -1.004 119.371 120.400 -0.042 0.000 2.127 205 D HA -0.231 4.490 4.640 0.134 0.000 0.190 205 D C 2.344 178.626 176.300 -0.030 0.000 1.000 205 D CA 1.225 55.240 54.000 0.025 0.000 0.839 205 D CB -0.087 40.804 40.800 0.153 0.000 0.955 205 D HN 0.037 nan 8.370 nan 0.000 0.446 206 R N 0.187 120.596 120.500 -0.151 0.000 2.097 206 R HA -0.069 4.352 4.340 0.134 0.000 0.236 206 R C 2.328 178.557 176.300 -0.119 0.000 1.135 206 R CA 0.681 56.678 56.100 -0.172 0.000 0.934 206 R CB -0.970 29.104 30.300 -0.376 0.000 0.846 206 R HN 0.197 nan 8.270 nan 0.000 0.431 207 L N 0.287 121.396 121.223 -0.191 0.000 2.079 207 L HA -0.168 4.252 4.340 0.134 0.000 0.210 207 L C 2.324 179.233 176.870 0.065 0.000 1.081 207 L CA 1.658 56.369 54.840 -0.215 0.000 0.752 207 L CB -0.904 40.903 42.059 -0.420 0.000 0.896 207 L HN 0.274 nan 8.230 nan 0.000 0.433 208 I N -0.056 120.554 120.570 0.066 0.000 2.142 208 I HA -0.323 3.927 4.170 0.134 0.000 0.240 208 I C 2.440 178.639 176.117 0.135 0.000 1.078 208 I CA 1.251 62.631 61.300 0.133 0.000 1.343 208 I CB -0.202 37.851 38.000 0.088 0.000 1.046 208 I HN 0.328 nan 8.210 nan 0.000 0.405 209 E N 0.853 121.107 120.200 0.091 0.000 2.114 209 E HA -0.269 4.161 4.350 0.134 0.000 0.199 209 E C 1.683 178.354 176.600 0.119 0.000 1.008 209 E CA 1.264 57.716 56.400 0.087 0.000 0.810 209 E CB -0.153 29.584 29.700 0.062 0.000 0.739 209 E HN 0.457 nan 8.360 nan 0.000 0.456 210 K N -0.268 120.233 120.400 0.167 0.000 2.569 210 K HA 0.054 4.455 4.320 0.134 0.000 0.193 210 K C 0.547 177.327 176.600 0.299 0.000 1.026 210 K CA 0.448 56.880 56.287 0.241 0.000 1.093 210 K CB 0.415 33.093 32.500 0.297 0.000 0.849 210 K HN 0.260 nan 8.250 nan 0.000 0.509 211 G N 1.472 110.410 108.800 0.229 0.000 2.204 211 G HA2 -0.238 3.802 3.960 0.134 0.000 0.244 211 G HA3 -0.238 3.802 3.960 0.134 0.000 0.244 211 G C -0.478 174.426 174.900 0.006 0.000 1.062 211 G CA -0.535 44.627 45.100 0.104 0.000 0.798 211 G HN 0.159 nan 8.290 nan 0.000 0.496 212 F N 1.122 121.084 119.950 0.021 0.000 2.469 212 F HA 0.598 5.205 4.527 0.134 0.000 0.332 212 F C 1.142 176.967 175.800 0.042 0.000 1.103 212 F CA -0.222 57.786 58.000 0.013 0.000 0.979 212 F CB 1.877 40.893 39.000 0.028 0.000 1.137 212 F HN 0.166 nan 8.300 nan 0.000 0.463 213 T N 2.382 117.045 114.554 0.181 0.000 2.737 213 T HA 0.329 4.760 4.350 0.134 0.000 0.296 213 T C -2.688 172.174 174.700 0.271 0.000 0.922 213 T CA -1.946 60.275 62.100 0.201 0.000 1.079 213 T CB 0.669 69.649 68.868 0.188 0.000 0.892 213 T HN 0.222 nan 8.240 nan 0.000 0.514 214 P HA 0.287 nan 4.420 nan 0.000 0.276 214 P C -0.532 176.838 177.300 0.116 0.000 1.243 214 P CA -0.352 62.834 63.100 0.144 0.000 0.768 214 P CB 1.225 32.984 31.700 0.098 0.000 0.856 215 V N 4.843 124.812 119.914 0.091 0.000 2.841 215 V HA 0.541 4.741 4.120 0.134 0.000 0.310 215 V C -1.063 175.039 176.094 0.013 0.000 1.090 215 V CA -1.138 61.179 62.300 0.029 0.000 0.930 215 V CB 1.923 33.721 31.823 -0.043 0.000 1.014 215 V HN 0.316 nan 8.190 nan 0.000 0.425 216 I N 8.658 129.228 120.570 0.000 0.000 2.355 216 I HA 0.532 4.783 4.170 0.134 0.000 0.288 216 I C -2.046 174.054 176.117 -0.029 0.000 0.999 216 I CA -1.434 59.879 61.300 0.020 0.000 1.163 216 I CB 2.129 40.140 38.000 0.019 0.000 1.316 216 I HN 0.659 nan 8.210 nan 0.000 0.454 217 P HA 0.547 nan 4.420 nan 0.000 0.307 217 P C -2.856 174.378 177.300 -0.110 0.000 1.307 217 P CA -2.025 61.038 63.100 -0.061 0.000 0.814 217 P CB 0.559 32.229 31.700 -0.050 0.000 1.311 218 P HA 0.133 nan 4.420 nan 0.000 0.275 218 P C 0.233 177.559 177.300 0.044 0.000 1.227 218 P CA 0.128 63.133 63.100 -0.158 0.000 0.781 218 P CB 0.499 32.139 31.700 -0.099 0.000 0.906 219 Y N 0.442 120.748 120.300 0.010 0.000 2.544 219 Y HA 0.128 4.758 4.550 0.134 0.000 0.286 219 Y C 1.409 177.332 175.900 0.040 0.000 1.141 219 Y CA -0.132 58.005 58.100 0.062 0.000 1.299 219 Y CB 0.250 38.786 38.460 0.128 0.000 1.030 219 Y HN 0.114 nan 8.280 nan 0.000 0.543 220 M N 1.077 120.752 119.600 0.126 0.000 2.393 220 M HA 0.484 5.044 4.480 0.134 0.000 0.316 220 M C -0.941 175.391 176.300 0.054 0.000 1.087 220 M CA -0.906 54.434 55.300 0.067 0.000 0.937 220 M CB 2.442 35.047 32.600 0.008 0.000 1.668 220 M HN -0.172 nan 8.290 nan 0.000 0.438 221 V N 0.251 120.218 119.914 0.089 0.000 3.130 221 V HA 0.700 4.900 4.120 0.134 0.000 0.310 221 V C -0.726 175.446 176.094 0.130 0.000 1.158 221 V CA -1.219 61.109 62.300 0.048 0.000 1.029 221 V CB 2.021 33.825 31.823 -0.030 0.000 1.057 221 V HN 0.884 nan 8.190 nan 0.000 0.436 222 R N 0.710 121.226 120.500 0.026 0.000 2.543 222 R HA 0.369 4.789 4.340 0.134 0.000 0.277 222 R C 1.640 177.957 176.300 0.028 0.000 1.074 222 R CA 0.245 56.417 56.100 0.120 0.000 1.076 222 R CB 0.428 30.827 30.300 0.165 0.000 0.993 222 R HN 0.846 nan 8.270 nan 0.000 0.459 223 R N 2.917 123.529 120.500 0.187 0.000 2.140 223 R HA -0.267 4.154 4.340 0.134 0.000 0.250 223 R C 1.803 178.028 176.300 -0.126 0.000 1.150 223 R CA 2.482 58.452 56.100 -0.216 0.000 0.966 223 R CB -0.438 29.796 30.300 -0.111 0.000 0.869 223 R HN 0.744 nan 8.270 nan 0.000 0.445 224 F N 0.164 120.085 119.950 -0.047 0.000 2.202 224 F HA -0.165 4.446 4.527 0.139 0.000 0.301 224 F C 1.950 177.749 175.800 -0.002 0.000 1.082 224 F CA 1.114 59.098 58.000 -0.027 0.000 1.313 224 F CB -0.943 38.058 39.000 0.003 0.000 1.024 224 F HN -0.077 nan 8.300 nan 0.000 0.495 225 V N -0.859 118.548 119.914 -0.845 0.000 2.667 225 V HA -0.083 4.118 4.120 0.134 0.000 0.252 225 V C 2.140 178.057 176.094 -0.294 0.000 1.065 225 V CA 1.812 63.778 62.300 -0.556 0.000 1.083 225 V CB -0.486 30.966 31.823 -0.618 0.000 0.692 225 V HN 0.322 nan 8.190 nan 0.000 0.468 226 E N 0.839 120.877 120.200 -0.271 0.000 2.076 226 E HA -0.105 4.325 4.350 0.134 0.000 0.190 226 E C 2.231 178.690 176.600 -0.236 0.000 0.979 226 E CA 1.506 57.714 56.400 -0.320 0.000 0.807 226 E CB -0.214 29.237 29.700 -0.415 0.000 0.761 226 E HN 0.800 nan 8.360 nan 0.000 0.454 227 E N -0.159 120.013 120.200 -0.047 0.000 2.204 227 E HA -0.082 4.348 4.350 0.134 0.000 0.194 227 E C 1.693 178.346 176.600 0.088 0.000 0.989 227 E CA 0.873 57.227 56.400 -0.077 0.000 0.824 227 E CB -0.036 29.552 29.700 -0.187 0.000 0.756 227 E HN 0.199 nan 8.360 nan 0.000 0.477 228 G N -0.481 108.363 108.800 0.073 0.000 3.042 228 G HA2 -0.035 4.005 3.960 0.134 0.000 0.212 228 G HA3 -0.035 4.005 3.960 0.134 0.000 0.212 228 G C 1.247 176.143 174.900 -0.006 0.000 1.166 228 G CA -0.040 45.098 45.100 0.063 0.000 0.767 228 G HN 0.064 nan 8.290 nan 0.000 0.546 229 S N -0.623 115.018 115.700 -0.099 0.000 2.524 229 S HA 0.188 4.739 4.470 0.134 0.000 0.222 229 S C 1.058 175.622 174.600 -0.060 0.000 1.040 229 S CA 0.614 58.713 58.200 -0.169 0.000 0.915 229 S CB 0.687 63.495 63.200 -0.654 0.000 0.831 229 S HN 0.578 nan 8.310 nan 0.000 0.492 230 T N 0.053 114.597 114.554 -0.017 0.000 2.654 230 T HA 0.585 5.016 4.350 0.134 0.000 0.289 230 T C -0.355 174.521 174.700 0.292 0.000 1.062 230 T CA -0.670 61.484 62.100 0.090 0.000 1.041 230 T CB 1.158 69.983 68.868 -0.070 0.000 1.417 230 T HN 0.106 nan 8.240 nan 0.000 0.510 231 S N -0.500 115.329 115.700 0.216 0.000 2.617 231 S HA 0.455 5.006 4.470 0.134 0.000 0.269 231 S C 0.535 175.316 174.600 0.300 0.000 1.292 231 S CA -0.912 57.493 58.200 0.341 0.000 1.010 231 S CB -0.099 63.067 63.200 -0.055 0.000 0.944 231 S HN 0.555 nan 8.310 nan 0.000 0.536 232 F N 0.542 120.603 119.950 0.184 0.000 2.494 232 F HA -0.022 4.584 4.527 0.132 0.000 0.298 232 F C 2.295 178.220 175.800 0.208 0.000 1.106 232 F CA 0.766 58.932 58.000 0.277 0.000 1.452 232 F CB -0.351 38.749 39.000 0.165 0.000 1.085 232 F HN 0.682 nan 8.300 nan 0.000 0.569 233 E N 0.041 120.368 120.200 0.210 0.000 2.208 233 E HA -0.168 4.262 4.350 0.134 0.000 0.193 233 E C 1.363 177.998 176.600 0.059 0.000 0.988 233 E CA 0.917 57.371 56.400 0.091 0.000 0.828 233 E CB -0.128 29.543 29.700 -0.048 0.000 0.763 233 E HN 0.308 nan 8.360 nan 0.000 0.478 234 D N 0.273 120.670 120.400 -0.004 0.000 2.218 234 D HA -0.120 4.600 4.640 0.134 0.000 0.204 234 D C 1.195 177.414 176.300 -0.134 0.000 0.976 234 D CA 0.704 54.645 54.000 -0.098 0.000 0.853 234 D CB -0.171 40.528 40.800 -0.169 0.000 0.939 234 D HN 0.143 nan 8.370 nan 0.000 0.481 235 F N 0.692 120.636 119.950 -0.010 0.000 2.408 235 F HA -0.080 4.528 4.527 0.134 0.000 0.300 235 F C 2.336 178.152 175.800 0.027 0.000 1.090 235 F CA 0.928 58.929 58.000 0.003 0.000 1.427 235 F CB 0.207 39.204 39.000 -0.005 0.000 1.070 235 F HN 0.002 nan 8.300 nan 0.000 0.549 236 E N -0.379 119.920 120.200 0.165 0.000 2.290 236 E HA -0.085 4.345 4.350 0.134 0.000 0.199 236 E C 1.349 177.970 176.600 0.034 0.000 0.912 236 E CA 0.411 56.875 56.400 0.107 0.000 0.924 236 E CB 0.134 29.897 29.700 0.105 0.000 0.901 236 E HN 0.159 nan 8.360 nan 0.000 0.487 237 D N 0.169 120.576 120.400 0.012 0.000 2.149 237 D HA -0.103 4.617 4.640 0.134 0.000 0.201 237 D C 1.686 177.949 176.300 -0.061 0.000 0.972 237 D CA 1.350 55.339 54.000 -0.018 0.000 0.835 237 D CB 0.776 41.567 40.800 -0.015 0.000 0.966 237 D HN 0.235 nan 8.370 nan 0.000 0.476 238 V N -1.130 118.728 119.914 -0.093 0.000 3.229 238 V HA 0.256 4.457 4.120 0.134 0.000 0.239 238 V C 0.387 176.353 176.094 -0.213 0.000 1.390 238 V CA -0.224 61.993 62.300 -0.138 0.000 1.231 238 V CB 0.397 32.171 31.823 -0.082 0.000 1.025 238 V HN -0.133 nan 8.190 nan 0.000 0.461 239 I N 1.754 122.223 120.570 -0.168 0.000 2.529 239 I HA 0.296 4.546 4.170 0.134 0.000 0.284 239 I C -0.641 175.453 176.117 -0.038 0.000 1.082 239 I CA -0.258 60.982 61.300 -0.099 0.000 1.406 239 I CB 0.568 38.484 38.000 -0.140 0.000 1.405 239 I HN 0.211 nan 8.210 nan 0.000 0.548 240 Y N 5.518 125.881 120.300 0.104 0.000 2.323 240 Y HA 0.401 5.032 4.550 0.134 0.000 0.331 240 Y C 0.279 176.216 175.900 0.061 0.000 1.092 240 Y CA -0.479 57.659 58.100 0.064 0.000 1.150 240 Y CB 1.130 39.584 38.460 -0.010 0.000 1.200 240 Y HN 0.431 nan 8.280 nan 0.000 0.472 241 K N 2.667 123.176 120.400 0.182 0.000 2.203 241 K HA 0.675 5.076 4.320 0.134 0.000 0.251 241 K C -1.041 175.481 176.600 -0.129 0.000 0.944 241 K CA -0.929 55.291 56.287 -0.110 0.000 0.829 241 K CB 1.378 33.776 32.500 -0.169 0.000 1.125 241 K HN 0.568 nan 8.250 nan 0.000 0.430 242 V N 0.380 120.155 119.914 -0.231 0.000 2.644 242 V HA 0.358 4.559 4.120 0.134 0.000 0.295 242 V C -0.134 175.870 176.094 -0.152 0.000 1.053 242 V CA -0.585 61.615 62.300 -0.167 0.000 0.987 242 V CB 1.242 32.966 31.823 -0.165 0.000 1.006 242 V HN 0.847 nan 8.190 nan 0.000 0.472 243 E N 2.243 122.380 120.200 -0.105 0.000 2.415 243 E HA 0.048 4.479 4.350 0.134 0.000 0.262 243 E C -0.039 176.513 176.600 -0.080 0.000 1.038 243 E CA 0.594 56.945 56.400 -0.081 0.000 0.921 243 E CB 0.106 29.771 29.700 -0.060 0.000 0.950 243 E HN 0.905 nan 8.360 nan 0.000 0.438 244 D N 1.627 121.988 120.400 -0.066 0.000 2.860 244 D HA -0.184 4.537 4.640 0.134 0.000 0.229 244 D C -0.464 175.801 176.300 -0.059 0.000 1.169 244 D CA 1.341 55.309 54.000 -0.054 0.000 0.737 244 D CB -0.653 40.122 40.800 -0.042 0.000 1.080 244 D HN 0.413 nan 8.370 nan 0.000 0.424 245 E N -0.127 120.021 120.200 -0.087 0.000 2.383 245 E HA 0.242 4.673 4.350 0.134 0.000 0.275 245 E C -0.675 175.862 176.600 -0.106 0.000 0.918 245 E CA -0.668 55.684 56.400 -0.081 0.000 0.764 245 E CB 1.513 31.160 29.700 -0.089 0.000 1.252 245 E HN -0.135 nan 8.360 nan 0.000 0.449 246 D N 2.438 122.820 120.400 -0.030 0.000 2.619 246 D HA 0.277 4.998 4.640 0.134 0.000 0.224 246 D C -1.012 175.313 176.300 0.041 0.000 1.133 246 D CA 0.055 54.085 54.000 0.050 0.000 1.017 246 D CB -0.553 40.321 40.800 0.123 0.000 1.077 246 D HN 0.240 nan 8.370 nan 0.000 0.503 247 L N 2.761 123.876 121.223 -0.180 0.000 2.470 247 L HA 0.378 4.798 4.340 0.134 0.000 0.268 247 L C -1.332 175.320 176.870 -0.363 0.000 0.964 247 L CA -0.996 53.772 54.840 -0.119 0.000 0.839 247 L CB 1.689 43.691 42.059 -0.095 0.000 1.276 247 L HN 0.076 nan 8.230 nan 0.000 0.403 248 Y N 2.903 123.223 120.300 0.034 0.000 2.376 248 Y HA 0.469 5.100 4.550 0.135 0.000 0.340 248 Y C -0.080 175.838 175.900 0.029 0.000 0.965 248 Y CA -0.775 57.358 58.100 0.055 0.000 1.078 248 Y CB 1.870 40.389 38.460 0.099 0.000 1.193 248 Y HN 0.328 nan 8.280 nan 0.000 0.452 249 L N 5.442 126.743 121.223 0.130 0.000 2.433 249 L HA 0.235 4.655 4.340 0.134 0.000 0.275 249 L C 0.349 177.335 176.870 0.192 0.000 1.128 249 L CA -0.334 54.539 54.840 0.055 0.000 0.875 249 L CB -0.049 41.919 42.059 -0.151 0.000 1.171 249 L HN 0.590 nan 8.230 nan 0.000 0.463 250 I N 3.175 123.867 120.570 0.203 0.000 2.710 250 I HA 0.114 4.365 4.170 0.134 0.000 0.286 250 I C -1.651 174.515 176.117 0.082 0.000 1.181 250 I CA -1.070 60.306 61.300 0.127 0.000 1.430 250 I CB 0.355 38.405 38.000 0.082 0.000 1.367 250 I HN 0.455 nan 8.210 nan 0.000 0.577 251 P HA 0.100 nan 4.420 nan 0.000 0.267 251 P C 0.172 177.311 177.300 -0.268 0.000 1.289 251 P CA 0.321 63.337 63.100 -0.140 0.000 0.866 251 P CB 0.493 32.127 31.700 -0.110 0.000 1.309 252 T N -2.226 112.127 114.554 -0.334 0.000 3.033 252 T HA 0.450 4.881 4.350 0.134 0.000 0.362 252 T C 0.369 174.936 174.700 -0.221 0.000 1.723 252 T CA 0.119 62.049 62.100 -0.283 0.000 1.110 252 T CB 0.539 69.229 68.868 -0.298 0.000 1.515 252 T HN -0.185 nan 8.240 nan 0.000 0.484 253 A N 2.122 124.869 122.820 -0.121 0.000 2.121 253 A HA 0.064 4.465 4.320 0.134 0.000 0.218 253 A C 1.901 179.457 177.584 -0.045 0.000 1.154 253 A CA 1.947 53.947 52.037 -0.062 0.000 0.679 253 A CB -0.769 18.213 19.000 -0.030 0.000 0.795 253 A HN 0.937 nan 8.150 nan 0.000 0.458 254 E N 0.021 120.215 120.200 -0.010 0.000 2.048 254 E HA -0.305 4.125 4.350 0.134 0.000 0.202 254 E C 1.668 178.334 176.600 0.111 0.000 1.021 254 E CA 1.914 58.398 56.400 0.141 0.000 0.825 254 E CB -0.434 29.387 29.700 0.201 0.000 0.756 254 E HN 0.859 nan 8.360 nan 0.000 0.454 255 H N 0.412 119.463 119.070 -0.032 0.000 2.251 255 H HA -0.114 4.524 4.556 0.136 0.000 0.294 255 H C -0.561 174.674 175.328 -0.154 0.000 1.078 255 H CA 1.568 57.570 56.048 -0.076 0.000 1.246 255 H CB -1.229 28.489 29.762 -0.074 0.000 1.358 255 H HN 0.397 nan 8.280 nan 0.000 0.488 256 P HA -0.138 nan 4.420 nan 0.000 0.218 256 P C 1.532 178.699 177.300 -0.222 0.000 1.149 256 P CA 0.999 64.035 63.100 -0.107 0.000 0.817 256 P CB 0.041 31.703 31.700 -0.064 0.000 0.785 257 L N -0.071 120.966 121.223 -0.311 0.000 2.131 257 L HA -0.064 4.356 4.340 0.134 0.000 0.210 257 L C 2.683 179.067 176.870 -0.810 0.000 1.092 257 L CA 1.692 56.194 54.840 -0.564 0.000 0.759 257 L CB -1.806 39.897 42.059 -0.594 0.000 0.903 257 L HN -0.048 nan 8.230 nan 0.000 0.435 258 A N -1.073 121.296 122.820 -0.752 0.000 1.874 258 A HA 0.046 4.447 4.320 0.134 0.000 0.214 258 A C 2.257 179.816 177.584 -0.043 0.000 1.189 258 A CA 1.105 52.884 52.037 -0.431 0.000 0.615 258 A CB -1.220 17.754 19.000 -0.042 0.000 0.830 258 A HN 0.400 nan 8.150 nan 0.000 0.443 259 G N -0.601 108.148 108.800 -0.085 0.000 2.586 259 G HA2 -0.146 3.895 3.960 0.134 0.000 0.215 259 G HA3 -0.146 3.895 3.960 0.134 0.000 0.215 259 G C 1.395 176.278 174.900 -0.028 0.000 1.128 259 G CA 0.939 46.020 45.100 -0.031 0.000 0.774 259 G HN 0.522 nan 8.290 nan 0.000 0.543 260 M N -0.124 119.401 119.600 -0.125 0.000 2.149 260 M HA -0.064 4.496 4.480 0.134 0.000 0.261 260 M C 1.085 177.175 176.300 -0.351 0.000 1.064 260 M CA 1.247 56.379 55.300 -0.279 0.000 1.102 260 M CB 0.032 32.358 32.600 -0.457 0.000 1.369 260 M HN 0.184 nan 8.290 nan 0.000 0.408 261 H N -0.002 119.114 119.070 0.076 0.000 2.481 261 H HA 0.418 5.054 4.556 0.133 0.000 0.273 261 H C -0.350 175.054 175.328 0.126 0.000 1.145 261 H CA -0.034 56.044 56.048 0.050 0.000 0.964 261 H CB -0.393 29.310 29.762 -0.099 0.000 1.722 261 H HN 0.340 nan 8.280 nan 0.000 0.573 262 A N 1.227 124.180 122.820 0.221 0.000 2.477 262 A HA 0.109 4.510 4.320 0.134 0.000 0.246 262 A C 0.803 178.499 177.584 0.186 0.000 1.078 262 A CA -0.183 52.003 52.037 0.249 0.000 0.770 262 A CB 0.090 19.305 19.000 0.359 0.000 1.011 262 A HN 0.647 nan 8.150 nan 0.000 0.494 263 N N 0.425 119.227 118.700 0.170 0.000 2.754 263 N HA -0.131 4.690 4.740 0.134 0.000 0.248 263 N C -0.209 175.367 175.510 0.110 0.000 1.093 263 N CA 1.702 54.824 53.050 0.119 0.000 0.699 263 N CB -1.001 37.525 38.487 0.064 0.000 1.016 263 N HN 0.904 nan 8.380 nan 0.000 0.552 264 E N -0.182 120.099 120.200 0.135 0.000 2.334 264 E HA 0.682 5.113 4.350 0.134 0.000 0.256 264 E C 0.042 176.698 176.600 0.092 0.000 0.958 264 E CA -0.823 55.641 56.400 0.107 0.000 0.821 264 E CB 1.636 31.412 29.700 0.127 0.000 1.269 264 E HN 0.072 nan 8.360 nan 0.000 0.413 265 I N 2.281 122.887 120.570 0.061 0.000 2.517 265 I HA 0.215 4.465 4.170 0.134 0.000 0.280 265 I C -0.640 175.501 176.117 0.040 0.000 1.061 265 I CA -0.336 60.996 61.300 0.054 0.000 1.091 265 I CB 0.874 38.886 38.000 0.021 0.000 1.205 265 I HN 0.223 nan 8.210 nan 0.000 0.459 266 L N 4.310 125.569 121.223 0.059 0.000 2.464 266 L HA 0.229 4.650 4.340 0.134 0.000 0.264 266 L C 0.556 177.469 176.870 0.072 0.000 1.199 266 L CA -0.108 54.742 54.840 0.016 0.000 0.818 266 L CB 0.434 42.465 42.059 -0.047 0.000 1.102 266 L HN 0.548 nan 8.230 nan 0.000 0.473 267 D N 1.139 121.556 120.400 0.028 0.000 2.380 267 D HA 0.081 4.802 4.640 0.134 0.000 0.230 267 D C 1.115 177.464 176.300 0.081 0.000 1.154 267 D CA -0.138 53.886 54.000 0.039 0.000 0.859 267 D CB 1.812 42.616 40.800 0.007 0.000 1.045 267 D HN 0.668 nan 8.370 nan 0.000 0.495 268 G N 4.337 113.236 108.800 0.166 0.000 2.581 268 G HA2 -0.301 3.739 3.960 0.134 0.000 0.223 268 G HA3 -0.301 3.739 3.960 0.134 0.000 0.223 268 G C 1.511 176.476 174.900 0.108 0.000 1.094 268 G CA 0.448 45.692 45.100 0.240 0.000 0.736 268 G HN 0.382 nan 8.290 nan 0.000 0.588 269 K N 0.633 121.068 120.400 0.057 0.000 2.228 269 K HA -0.015 4.386 4.320 0.134 0.000 0.202 269 K C 1.839 178.442 176.600 0.006 0.000 1.051 269 K CA 0.688 56.993 56.287 0.030 0.000 0.960 269 K CB -0.171 32.340 32.500 0.019 0.000 0.743 269 K HN 0.280 nan 8.250 nan 0.000 0.458 270 D N 0.260 120.653 120.400 -0.013 0.000 2.234 270 D HA -0.098 4.622 4.640 0.134 0.000 0.205 270 D C 0.416 176.670 176.300 -0.077 0.000 0.962 270 D CA 0.159 54.128 54.000 -0.051 0.000 0.855 270 D CB 0.149 40.904 40.800 -0.075 0.000 0.951 270 D HN 0.005 nan 8.370 nan 0.000 0.500 271 L N 2.819 124.004 121.223 -0.064 0.000 2.485 271 L HA 0.083 4.503 4.340 0.134 0.000 0.275 271 L C -1.711 175.136 176.870 -0.038 0.000 1.207 271 L CA -0.737 54.050 54.840 -0.087 0.000 0.855 271 L CB -0.241 41.761 42.059 -0.096 0.000 1.114 271 L HN -0.062 nan 8.230 nan 0.000 0.485 272 P HA 0.210 nan 4.420 nan 0.000 0.277 272 P C -1.094 176.046 177.300 -0.266 0.000 1.240 272 P CA -0.535 62.457 63.100 -0.179 0.000 0.798 272 P CB 0.875 32.413 31.700 -0.271 0.000 0.979 273 L N 2.399 123.456 121.223 -0.276 0.000 2.275 273 L HA 0.421 4.842 4.340 0.134 0.000 0.288 273 L C 0.247 176.832 176.870 -0.475 0.000 1.046 273 L CA -0.634 53.986 54.840 -0.367 0.000 0.805 273 L CB 0.609 42.495 42.059 -0.289 0.000 1.193 273 L HN 0.193 nan 8.230 nan 0.000 0.426 274 L N 4.531 125.353 121.223 -0.669 0.000 2.318 274 L HA 0.445 4.866 4.340 0.134 0.000 0.277 274 L C -1.141 175.520 176.870 -0.349 0.000 1.008 274 L CA -0.578 53.831 54.840 -0.717 0.000 0.846 274 L CB 0.793 42.027 42.059 -1.375 0.000 1.220 274 L HN 0.432 nan 8.230 nan 0.000 0.423 275 Y N 1.925 122.379 120.300 0.258 0.000 2.409 275 Y HA 0.510 5.140 4.550 0.133 0.000 0.339 275 Y C 0.058 176.200 175.900 0.404 0.000 1.033 275 Y CA -0.964 57.330 58.100 0.323 0.000 1.094 275 Y CB 2.312 40.927 38.460 0.259 0.000 1.210 275 Y HN 0.187 nan 8.280 nan 0.000 0.456 276 V N 3.516 123.694 119.914 0.439 0.000 2.357 276 V HA 0.811 5.011 4.120 0.134 0.000 0.281 276 V C -0.168 176.007 176.094 0.135 0.000 1.015 276 V CA -0.222 62.199 62.300 0.201 0.000 0.827 276 V CB 0.459 32.324 31.823 0.069 0.000 1.018 276 V HN 0.878 nan 8.190 nan 0.000 0.432 277 G N 4.911 113.771 108.800 0.099 0.000 2.437 277 G HA2 0.661 4.702 3.960 0.134 0.000 0.319 277 G HA3 0.661 4.702 3.960 0.134 0.000 0.319 277 G C -1.032 173.880 174.900 0.019 0.000 1.158 277 G CA -0.558 44.572 45.100 0.049 0.000 0.899 277 G HN 1.025 nan 8.290 nan 0.000 0.502 278 V N 0.226 120.149 119.914 0.015 0.000 2.638 278 V HA 0.846 5.046 4.120 0.134 0.000 0.306 278 V C -0.106 175.979 176.094 -0.014 0.000 1.052 278 V CA -0.559 61.733 62.300 -0.014 0.000 0.885 278 V CB 0.980 32.794 31.823 -0.014 0.000 0.999 278 V HN 1.377 nan 8.190 nan 0.000 0.424 279 S N 3.826 119.452 115.700 -0.123 0.000 2.597 279 S HA 0.667 5.218 4.470 0.134 0.000 0.274 279 S C -3.456 170.860 174.600 -0.474 0.000 1.132 279 S CA -1.030 56.999 58.200 -0.286 0.000 0.835 279 S CB 2.317 65.428 63.200 -0.148 0.000 1.092 279 S HN 0.566 nan 8.310 nan 0.000 0.457 280 P HA 0.515 nan 4.420 nan 0.000 0.276 280 P C -0.737 176.051 177.300 -0.852 0.000 1.244 280 P CA -0.397 62.306 63.100 -0.661 0.000 0.801 280 P CB 0.437 31.715 31.700 -0.703 0.000 1.006 281 C N 1.709 120.342 119.300 -1.111 0.000 2.441 281 C HA 0.607 5.147 4.460 0.134 0.000 0.318 281 C C -0.385 173.923 174.990 -1.137 0.000 1.222 281 C CA -0.306 58.047 59.018 -1.109 0.000 1.474 281 C CB -0.074 26.750 27.740 -1.527 0.000 2.125 281 C HN 0.421 nan 8.230 nan 0.000 0.479 282 F N 2.433 122.238 119.950 -0.243 0.000 2.467 282 F HA 0.711 5.318 4.527 0.134 0.000 0.336 282 F C 0.605 176.444 175.800 0.065 0.000 1.123 282 F CA -0.611 57.396 58.000 0.012 0.000 0.964 282 F CB 1.045 40.136 39.000 0.152 0.000 1.136 282 F HN 0.331 nan 8.300 nan 0.000 0.447 283 R N 2.192 122.865 120.500 0.288 0.000 2.604 283 R HA 0.345 4.765 4.340 0.134 0.000 0.281 283 R C 0.258 176.601 176.300 0.072 0.000 1.020 283 R CA -0.994 55.172 56.100 0.110 0.000 0.899 283 R CB 2.575 32.958 30.300 0.138 0.000 1.205 283 R HN 0.628 nan 8.270 nan 0.000 0.450 284 K N 1.103 121.342 120.400 -0.269 0.000 2.211 284 K HA -0.080 4.321 4.320 0.134 0.000 0.203 284 K C -0.202 176.471 176.600 0.121 0.000 1.050 284 K CA 0.644 56.771 56.287 -0.266 0.000 0.945 284 K CB 0.179 32.433 32.500 -0.410 0.000 0.732 284 K HN 0.493 nan 8.250 nan 0.000 0.451 285 E N -0.979 119.253 120.200 0.053 0.000 2.269 285 E HA -0.251 4.179 4.350 0.134 0.000 0.223 285 E C 0.456 177.086 176.600 0.050 0.000 1.244 285 E CA 0.680 57.094 56.400 0.023 0.000 0.713 285 E CB -1.466 28.193 29.700 -0.069 0.000 1.178 285 E HN 0.474 nan 8.360 nan 0.000 0.370 286 A N -0.347 122.492 122.820 0.032 0.000 1.930 286 A HA 0.100 4.501 4.320 0.134 0.000 0.215 286 A C 2.278 179.880 177.584 0.028 0.000 1.176 286 A CA 1.495 53.555 52.037 0.039 0.000 0.632 286 A CB -0.193 18.819 19.000 0.020 0.000 0.819 286 A HN 0.409 nan 8.150 nan 0.000 0.445 287 G N -1.139 107.669 108.800 0.014 0.000 2.484 287 G HA2 0.058 4.099 3.960 0.134 0.000 0.218 287 G HA3 0.058 4.099 3.960 0.134 0.000 0.218 287 G C 0.937 175.844 174.900 0.011 0.000 1.130 287 G CA 1.180 46.287 45.100 0.012 0.000 0.784 287 G HN 0.478 nan 8.290 nan 0.000 0.543 288 T N 0.475 115.033 114.554 0.006 0.000 2.727 288 T HA 0.544 4.974 4.350 0.134 0.000 0.295 288 T C 1.387 176.093 174.700 0.009 0.000 0.915 288 T CA 0.337 62.437 62.100 0.001 0.000 1.066 288 T CB 1.060 69.918 68.868 -0.016 0.000 0.891 288 T HN 0.156 nan 8.240 nan 0.000 0.516 289 A N 4.205 127.032 122.820 0.012 0.000 1.850 289 A HA 0.507 4.907 4.320 0.134 0.000 0.212 289 A C 1.521 179.112 177.584 0.012 0.000 1.208 289 A CA 0.725 52.772 52.037 0.017 0.000 0.609 289 A CB -0.254 18.757 19.000 0.017 0.000 0.860 289 A HN 1.048 nan 8.150 nan 0.000 0.448 290 G N -1.167 107.637 108.800 0.006 0.000 4.485 290 G HA2 0.381 4.422 3.960 0.134 0.000 0.238 290 G HA3 0.381 4.422 3.960 0.134 0.000 0.238 290 G C 0.212 175.111 174.900 -0.002 0.000 1.216 290 G CA -0.095 45.006 45.100 0.001 0.000 0.611 290 G HN 0.062 nan 8.290 nan 0.000 0.422 291 K N 0.273 120.673 120.400 -0.001 0.000 2.308 291 K HA 0.171 4.572 4.320 0.134 0.000 0.197 291 K C -0.293 176.309 176.600 0.003 0.000 1.049 291 K CA 0.660 56.948 56.287 0.002 0.000 0.991 291 K CB 0.595 33.102 32.500 0.010 0.000 0.836 291 K HN 0.403 nan 8.250 nan 0.000 0.500 292 D N 0.010 120.414 120.400 0.007 0.000 2.846 292 D HA 0.024 4.744 4.640 0.134 0.000 0.279 292 D C -1.190 175.104 176.300 -0.010 0.000 1.222 292 D CA -0.076 53.935 54.000 0.018 0.000 0.769 292 D CB 1.250 42.110 40.800 0.100 0.000 1.299 292 D HN -0.193 nan 8.370 nan 0.000 0.537 293 T N 0.699 115.231 114.554 -0.036 0.000 2.910 293 T HA 0.333 4.763 4.350 0.134 0.000 0.293 293 T C -0.073 174.553 174.700 -0.122 0.000 1.015 293 T CA -0.050 62.014 62.100 -0.060 0.000 1.094 293 T CB 0.551 69.393 68.868 -0.043 0.000 0.968 293 T HN 0.417 nan 8.240 nan 0.000 0.521 294 K N 1.829 122.125 120.400 -0.173 0.000 6.744 294 K HA 0.036 4.437 4.320 0.134 0.000 0.720 294 K C -0.089 176.183 176.600 -0.546 0.000 2.325 294 K CA 1.048 57.093 56.287 -0.404 0.000 1.691 294 K CB -1.316 30.966 32.500 -0.364 0.000 1.863 294 K HN 1.354 nan 8.250 nan 0.000 0.302 295 G N 2.806 111.122 108.800 -0.808 0.000 2.357 295 G HA2 0.277 4.318 3.960 0.134 0.000 0.289 295 G HA3 0.277 4.318 3.960 0.134 0.000 0.289 295 G C -0.174 174.815 174.900 0.149 0.000 1.302 295 G CA -0.476 44.385 45.100 -0.399 0.000 0.936 295 G HN 1.332 nan 8.290 nan 0.000 0.513 296 I N -2.763 118.076 120.570 0.449 0.000 3.491 296 I HA 0.599 4.849 4.170 0.134 0.000 0.332 296 I C 0.833 176.978 176.117 0.048 0.000 1.565 296 I CA -0.302 61.092 61.300 0.156 0.000 1.050 296 I CB 0.168 38.087 38.000 -0.135 0.000 1.348 296 I HN 0.328 nan 8.210 nan 0.000 0.506 297 F N 2.278 122.186 119.950 -0.071 0.000 2.222 297 F HA 0.365 4.973 4.527 0.135 0.000 0.285 297 F C 1.364 177.053 175.800 -0.183 0.000 1.068 297 F CA 0.495 58.379 58.000 -0.193 0.000 1.265 297 F CB 0.388 39.266 39.000 -0.204 0.000 1.087 297 F HN 0.036 nan 8.300 nan 0.000 0.511 298 R N 1.642 122.083 120.500 -0.098 0.000 2.471 298 R HA 0.474 4.894 4.340 0.134 0.000 0.292 298 R C -1.413 174.786 176.300 -0.168 0.000 1.192 298 R CA -0.301 55.676 56.100 -0.205 0.000 1.257 298 R CB 0.486 30.747 30.300 -0.065 0.000 1.130 298 R HN 0.128 nan 8.270 nan 0.000 0.558 299 V N -0.541 119.268 119.914 -0.175 0.000 3.158 299 V HA 0.417 4.618 4.120 0.134 0.000 0.315 299 V C 0.722 176.724 176.094 -0.153 0.000 1.148 299 V CA -0.729 61.489 62.300 -0.137 0.000 1.042 299 V CB 1.873 33.787 31.823 0.153 0.000 1.101 299 V HN 0.600 nan 8.190 nan 0.000 0.448 300 H N 0.339 119.288 119.070 -0.202 0.000 2.512 300 H HA 0.161 4.797 4.556 0.134 0.000 0.279 300 H C 0.737 176.047 175.328 -0.029 0.000 0.999 300 H CA 1.349 57.275 56.048 -0.203 0.000 1.283 300 H CB 0.488 29.845 29.762 -0.675 0.000 1.421 300 H HN 0.829 nan 8.280 nan 0.000 0.554 301 Q N -0.136 119.710 119.800 0.076 0.000 2.389 301 Q HA 0.480 4.901 4.340 0.134 0.000 0.277 301 Q C -1.533 174.567 176.000 0.166 0.000 1.082 301 Q CA -0.972 54.805 55.803 -0.043 0.000 0.810 301 Q CB 2.753 31.448 28.738 -0.071 0.000 1.374 301 Q HN 0.050 nan 8.270 nan 0.000 0.422 302 F N -2.491 117.347 119.950 -0.187 0.000 2.807 302 F HA 0.485 5.093 4.527 0.134 0.000 0.316 302 F C -1.771 173.976 175.800 -0.088 0.000 1.162 302 F CA -1.113 56.801 58.000 -0.143 0.000 0.910 302 F CB 0.957 39.903 39.000 -0.090 0.000 1.314 302 F HN 0.649 nan 8.300 nan 0.000 0.454 303 H N 0.821 119.954 119.070 0.104 0.000 2.472 303 H HA 0.662 5.298 4.556 0.134 0.000 0.338 303 H C -1.027 174.356 175.328 0.092 0.000 1.133 303 H CA -1.113 54.914 56.048 -0.035 0.000 1.216 303 H CB 2.132 31.891 29.762 -0.005 0.000 1.497 303 H HN 0.615 nan 8.280 nan 0.000 0.500 304 K N 2.582 123.050 120.400 0.113 0.000 2.535 304 K HA 0.287 4.687 4.320 0.134 0.000 0.251 304 K C -1.797 174.818 176.600 0.025 0.000 0.942 304 K CA -0.622 55.731 56.287 0.111 0.000 0.798 304 K CB 2.346 34.948 32.500 0.169 0.000 1.267 304 K HN 0.349 nan 8.250 nan 0.000 0.434 305 V N 3.229 123.154 119.914 0.019 0.000 2.383 305 V HA 0.300 4.500 4.120 0.134 0.000 0.275 305 V C -0.254 175.835 176.094 -0.009 0.000 1.036 305 V CA -0.423 61.868 62.300 -0.015 0.000 0.889 305 V CB 1.160 32.953 31.823 -0.051 0.000 0.985 305 V HN 0.808 nan 8.190 nan 0.000 0.459 306 E N 3.511 123.715 120.200 0.006 0.000 2.256 306 E HA 0.492 4.922 4.350 0.134 0.000 0.267 306 E C -0.921 175.710 176.600 0.052 0.000 0.892 306 E CA -0.624 55.793 56.400 0.029 0.000 0.775 306 E CB 1.765 31.498 29.700 0.055 0.000 1.207 306 E HN 0.688 nan 8.360 nan 0.000 0.420 307 Q N 2.562 122.383 119.800 0.035 0.000 2.257 307 Q HA 0.420 4.841 4.340 0.134 0.000 0.255 307 Q C -1.271 174.842 176.000 0.188 0.000 0.920 307 Q CA -0.492 55.345 55.803 0.057 0.000 0.927 307 Q CB 1.377 30.075 28.738 -0.065 0.000 1.229 307 Q HN 0.432 nan 8.270 nan 0.000 0.433 308 F N 2.266 122.300 119.950 0.139 0.000 2.547 308 F HA 0.548 5.155 4.527 0.133 0.000 0.316 308 F C -1.423 174.401 175.800 0.040 0.000 1.121 308 F CA -0.821 57.217 58.000 0.063 0.000 0.911 308 F CB 1.418 40.466 39.000 0.079 0.000 1.179 308 F HN 0.248 nan 8.300 nan 0.000 0.443 309 V N 6.057 125.697 119.914 -0.457 0.000 2.638 309 V HA 0.358 4.558 4.120 0.134 0.000 0.306 309 V C -1.366 174.434 176.094 -0.491 0.000 1.052 309 V CA -0.914 61.145 62.300 -0.403 0.000 0.885 309 V CB 1.763 33.257 31.823 -0.548 0.000 0.999 309 V HN 0.607 nan 8.190 nan 0.000 0.424 310 Y N 2.640 122.810 120.300 -0.216 0.000 2.331 310 Y HA 0.683 5.313 4.550 0.133 0.000 0.338 310 Y C 0.559 176.287 175.900 -0.286 0.000 0.976 310 Y CA 0.109 58.121 58.100 -0.147 0.000 1.137 310 Y CB 2.028 40.474 38.460 -0.024 0.000 1.172 310 Y HN 0.653 nan 8.280 nan 0.000 0.478 311 S N 3.294 118.916 115.700 -0.131 0.000 2.651 311 S HA 0.660 5.210 4.470 0.134 0.000 0.279 311 S C -1.111 173.334 174.600 -0.258 0.000 1.148 311 S CA -1.175 56.922 58.200 -0.172 0.000 0.837 311 S CB 1.049 64.193 63.200 -0.094 0.000 1.138 311 S HN 0.733 nan 8.310 nan 0.000 0.478 312 R N 1.421 121.754 120.500 -0.280 0.000 2.490 312 R HA 0.376 4.797 4.340 0.134 0.000 0.280 312 R C -2.293 173.844 176.300 -0.271 0.000 1.077 312 R CA -1.517 54.343 56.100 -0.399 0.000 1.065 312 R CB -0.423 29.771 30.300 -0.177 0.000 1.003 312 R HN 0.307 nan 8.270 nan 0.000 0.470 313 P HA -0.207 nan 4.420 nan 0.000 0.221 313 P C 0.007 177.206 177.300 -0.169 0.000 1.141 313 P CA 1.344 63.984 63.100 -0.768 0.000 0.794 313 P CB 0.183 31.489 31.700 -0.656 0.000 0.764 314 E N -1.122 119.063 120.200 -0.025 0.000 2.385 314 E HA -0.032 4.399 4.350 0.134 0.000 0.194 314 E C 1.408 178.084 176.600 0.128 0.000 1.013 314 E CA 0.608 57.061 56.400 0.089 0.000 0.866 314 E CB -0.274 29.476 29.700 0.084 0.000 0.832 314 E HN 0.415 nan 8.360 nan 0.000 0.500 315 E N -0.143 120.126 120.200 0.115 0.000 2.489 315 E HA 0.029 4.459 4.350 0.134 0.000 0.204 315 E C 1.513 178.262 176.600 0.247 0.000 1.006 315 E CA 0.497 56.999 56.400 0.170 0.000 0.936 315 E CB 0.447 30.274 29.700 0.212 0.000 1.002 315 E HN 0.187 nan 8.360 nan 0.000 0.488 316 S N 0.979 116.778 115.700 0.165 0.000 2.369 316 S HA -0.247 4.304 4.470 0.134 0.000 0.225 316 S C 1.729 176.346 174.600 0.027 0.000 1.043 316 S CA 1.134 59.370 58.200 0.059 0.000 1.074 316 S CB -1.021 62.133 63.200 -0.076 0.000 0.962 316 S HN 0.409 nan 8.310 nan 0.000 0.433 317 W N 2.098 123.516 121.300 0.196 0.000 2.342 317 W HA 0.033 4.774 4.660 0.134 0.000 0.297 317 W C 2.794 179.403 176.519 0.149 0.000 1.213 317 W CA 0.839 58.283 57.345 0.165 0.000 1.251 317 W CB -0.351 29.183 29.460 0.124 0.000 1.136 317 W HN 0.436 nan 8.180 nan 0.000 0.526 318 E N -0.580 119.785 120.200 0.274 0.000 2.110 318 E HA -0.235 4.195 4.350 0.134 0.000 0.193 318 E C 1.804 178.409 176.600 0.009 0.000 0.988 318 E CA 1.499 57.948 56.400 0.082 0.000 0.804 318 E CB -0.506 29.163 29.700 -0.052 0.000 0.745 318 E HN 0.427 nan 8.360 nan 0.000 0.458 319 W N 0.145 121.508 121.300 0.105 0.000 2.381 319 W HA -0.128 4.613 4.660 0.134 0.000 0.301 319 W C 2.409 179.006 176.519 0.130 0.000 1.205 319 W CA 1.405 58.798 57.345 0.079 0.000 1.285 319 W CB -0.438 29.031 29.460 0.015 0.000 1.133 319 W HN 0.321 nan 8.180 nan 0.000 0.521 320 H N 0.302 119.516 119.070 0.241 0.000 2.353 320 H HA -0.209 4.428 4.556 0.135 0.000 0.298 320 H C 1.890 177.365 175.328 0.244 0.000 1.103 320 H CA 1.628 57.776 56.048 0.165 0.000 1.293 320 H CB 0.234 30.051 29.762 0.092 0.000 1.372 320 H HN 0.046 nan 8.280 nan 0.000 0.501 321 E N 0.565 120.900 120.200 0.224 0.000 2.150 321 E HA -0.112 4.318 4.350 0.134 0.000 0.193 321 E C 2.259 178.898 176.600 0.065 0.000 0.985 321 E CA 0.478 56.938 56.400 0.099 0.000 0.814 321 E CB 0.017 29.765 29.700 0.080 0.000 0.752 321 E HN 0.504 nan 8.360 nan 0.000 0.466 322 K N 0.916 121.377 120.400 0.101 0.000 2.026 322 K HA -0.089 4.312 4.320 0.134 0.000 0.208 322 K C 2.451 179.162 176.600 0.185 0.000 1.048 322 K CA 1.133 57.479 56.287 0.098 0.000 0.929 322 K CB -0.481 32.027 32.500 0.013 0.000 0.713 322 K HN 0.301 nan 8.250 nan 0.000 0.439 323 I N -0.827 119.910 120.570 0.279 0.000 2.179 323 I HA -0.203 4.048 4.170 0.134 0.000 0.242 323 I C 2.418 178.583 176.117 0.081 0.000 1.088 323 I CA 1.127 62.545 61.300 0.197 0.000 1.357 323 I CB -0.587 37.537 38.000 0.207 0.000 1.051 323 I HN -0.118 nan 8.210 nan 0.000 0.409 324 I N 1.629 122.243 120.570 0.073 0.000 2.335 324 I HA -0.234 4.017 4.170 0.134 0.000 0.251 324 I C 2.659 178.737 176.117 -0.066 0.000 1.129 324 I CA 1.518 62.815 61.300 -0.006 0.000 1.402 324 I CB -0.572 37.404 38.000 -0.040 0.000 1.069 324 I HN 0.155 nan 8.210 nan 0.000 0.424 325 R N 0.369 120.843 120.500 -0.043 0.000 2.090 325 R HA -0.026 4.395 4.340 0.134 0.000 0.228 325 R C 1.977 178.248 176.300 -0.048 0.000 1.110 325 R CA 1.032 57.100 56.100 -0.055 0.000 0.973 325 R CB -1.174 29.107 30.300 -0.032 0.000 0.869 325 R HN 0.443 nan 8.270 nan 0.000 0.440 326 N N 1.390 120.077 118.700 -0.022 0.000 2.104 326 N HA -0.138 4.683 4.740 0.134 0.000 0.190 326 N C 1.712 177.172 175.510 -0.084 0.000 1.024 326 N CA 1.609 54.629 53.050 -0.050 0.000 0.853 326 N CB -0.270 38.182 38.487 -0.058 0.000 1.008 326 N HN 0.213 nan 8.380 nan 0.000 0.424 327 A N 1.366 124.148 122.820 -0.064 0.000 1.898 327 A HA -0.128 4.273 4.320 0.134 0.000 0.216 327 A C 2.111 179.684 177.584 -0.018 0.000 1.181 327 A CA 1.287 53.307 52.037 -0.028 0.000 0.620 327 A CB -0.483 18.499 19.000 -0.029 0.000 0.819 327 A HN 0.323 nan 8.150 nan 0.000 0.442 328 E N -0.202 119.917 120.200 -0.135 0.000 2.058 328 E HA -0.230 4.201 4.350 0.134 0.000 0.194 328 E C 1.969 178.473 176.600 -0.159 0.000 0.997 328 E CA 1.398 57.647 56.400 -0.252 0.000 0.801 328 E CB -0.249 29.334 29.700 -0.194 0.000 0.746 328 E HN 0.716 nan 8.360 nan 0.000 0.450 329 E N 0.592 120.724 120.200 -0.112 0.000 2.130 329 E HA -0.217 4.214 4.350 0.134 0.000 0.196 329 E C 2.181 178.741 176.600 -0.068 0.000 0.998 329 E CA 0.849 57.190 56.400 -0.098 0.000 0.806 329 E CB -0.118 29.541 29.700 -0.067 0.000 0.738 329 E HN 0.269 nan 8.360 nan 0.000 0.459 330 L N -0.487 120.694 121.223 -0.070 0.000 2.027 330 L HA -0.156 4.264 4.340 0.134 0.000 0.206 330 L C 2.226 179.044 176.870 -0.087 0.000 1.074 330 L CA 1.110 55.904 54.840 -0.078 0.000 0.745 330 L CB -0.385 41.515 42.059 -0.266 0.000 0.898 330 L HN 0.104 nan 8.230 nan 0.000 0.433 331 F N -0.056 119.855 119.950 -0.066 0.000 2.259 331 F HA -0.155 4.453 4.527 0.134 0.000 0.298 331 F C 2.718 178.496 175.800 -0.036 0.000 1.088 331 F CA 0.948 58.939 58.000 -0.015 0.000 1.358 331 F CB -0.356 38.590 39.000 -0.090 0.000 1.040 331 F HN 0.074 nan 8.300 nan 0.000 0.505 332 Q N 0.204 119.902 119.800 -0.171 0.000 2.084 332 Q HA -0.202 4.218 4.340 0.134 0.000 0.202 332 Q C 2.012 178.002 176.000 -0.016 0.000 0.978 332 Q CA 1.555 56.992 55.803 -0.610 0.000 0.844 332 Q CB -0.309 27.928 28.738 -0.834 0.000 0.898 332 Q HN 0.501 nan 8.270 nan 0.000 0.426 333 E N 0.172 120.384 120.200 0.019 0.000 2.204 333 E HA -0.143 4.288 4.350 0.134 0.000 0.194 333 E C 1.224 177.833 176.600 0.015 0.000 0.989 333 E CA 0.532 56.968 56.400 0.058 0.000 0.824 333 E CB 0.155 29.931 29.700 0.127 0.000 0.756 333 E HN 0.173 nan 8.360 nan 0.000 0.477 334 L N 0.794 122.046 121.223 0.047 0.000 2.612 334 L HA 0.028 4.448 4.340 0.134 0.000 0.230 334 L C 0.055 177.105 176.870 0.301 0.000 1.140 334 L CA 0.714 55.584 54.840 0.050 0.000 0.896 334 L CB -0.666 41.386 42.059 -0.011 0.000 1.065 334 L HN 0.041 nan 8.230 nan 0.000 0.447 335 E N -0.212 120.219 120.200 0.385 0.000 2.297 335 E HA -0.232 4.199 4.350 0.134 0.000 0.228 335 E C -0.162 176.773 176.600 0.558 0.000 1.213 335 E CA 0.112 56.841 56.400 0.549 0.000 0.712 335 E CB -1.128 28.864 29.700 0.486 0.000 1.202 335 E HN 0.168 nan 8.360 nan 0.000 0.376 336 I N 1.495 122.463 120.570 0.663 0.000 2.371 336 I HA 0.221 4.471 4.170 0.134 0.000 0.282 336 I C -1.792 174.811 176.117 0.811 0.000 1.031 336 I CA -2.311 59.349 61.300 0.600 0.000 1.180 336 I CB 0.482 38.854 38.000 0.620 0.000 1.336 336 I HN -0.113 nan 8.210 nan 0.000 0.467 337 P HA 0.137 nan 4.420 nan 0.000 0.266 337 P C -1.225 176.445 177.300 0.616 0.000 1.195 337 P CA 0.566 63.981 63.100 0.526 0.000 0.768 337 P CB 0.675 32.517 31.700 0.237 0.000 0.838 338 Y N 0.146 120.784 120.300 0.564 0.000 2.905 338 Y HA 0.728 5.359 4.550 0.134 0.000 0.322 338 Y C -1.069 175.071 175.900 0.399 0.000 1.455 338 Y CA -1.458 56.922 58.100 0.468 0.000 1.083 338 Y CB 1.147 39.744 38.460 0.228 0.000 1.473 338 Y HN 0.509 nan 8.280 nan 0.000 0.449 339 R N 1.027 121.769 120.500 0.403 0.000 2.515 339 R HA 0.663 5.083 4.340 0.134 0.000 0.278 339 R C -1.664 174.583 176.300 -0.087 0.000 1.107 339 R CA -0.838 55.159 56.100 -0.171 0.000 0.945 339 R CB 1.809 31.642 30.300 -0.780 0.000 1.219 339 R HN 1.028 nan 8.270 nan 0.000 0.434 340 V N 0.650 120.498 119.914 -0.111 0.000 2.881 340 V HA 0.687 4.887 4.120 0.134 0.000 0.303 340 V C -0.227 175.731 176.094 -0.227 0.000 1.070 340 V CA -0.383 61.836 62.300 -0.135 0.000 1.074 340 V CB 1.528 33.245 31.823 -0.177 0.000 1.012 340 V HN 0.548 nan 8.190 nan 0.000 0.482 341 V N 2.864 122.700 119.914 -0.130 0.000 2.760 341 V HA 0.467 4.668 4.120 0.134 0.000 0.309 341 V C -0.597 175.529 176.094 0.054 0.000 1.077 341 V CA -0.639 61.606 62.300 -0.091 0.000 0.910 341 V CB 2.001 33.765 31.823 -0.098 0.000 1.008 341 V HN 1.082 nan 8.190 nan 0.000 0.424 342 N N 4.400 123.140 118.700 0.067 0.000 2.426 342 N HA 0.407 5.228 4.740 0.134 0.000 0.257 342 N C -0.559 174.980 175.510 0.049 0.000 1.002 342 N CA -0.295 52.841 53.050 0.144 0.000 0.942 342 N CB 0.802 39.377 38.487 0.146 0.000 1.112 342 N HN 0.613 nan 8.380 nan 0.000 0.499 343 I N 3.277 123.868 120.570 0.036 0.000 2.556 343 I HA 0.028 4.279 4.170 0.134 0.000 0.284 343 I C 1.216 177.329 176.117 -0.007 0.000 1.114 343 I CA -0.676 60.627 61.300 0.004 0.000 1.418 343 I CB 0.196 38.194 38.000 -0.003 0.000 1.394 343 I HN 0.575 nan 8.210 nan 0.000 0.552 344 C N 3.181 122.475 119.300 -0.010 0.000 2.639 344 C HA 0.198 4.739 4.460 0.134 0.000 0.360 344 C C 2.168 177.144 174.990 -0.023 0.000 1.351 344 C CA 0.057 59.066 59.018 -0.014 0.000 2.408 344 C CB 0.410 28.142 27.740 -0.013 0.000 2.517 344 C HN 0.937 nan 8.230 nan 0.000 0.696 345 T N -0.851 113.687 114.554 -0.026 0.000 2.759 345 T HA -0.050 4.380 4.350 0.134 0.000 0.269 345 T C 1.808 176.483 174.700 -0.042 0.000 1.042 345 T CA 1.880 63.957 62.100 -0.039 0.000 1.140 345 T CB -1.217 67.627 68.868 -0.039 0.000 0.864 345 T HN 1.134 nan 8.240 nan 0.000 0.455 346 G N 0.945 109.727 108.800 -0.029 0.000 2.408 346 G HA2 -0.133 3.908 3.960 0.134 0.000 0.217 346 G HA3 -0.133 3.908 3.960 0.134 0.000 0.217 346 G C 1.222 176.113 174.900 -0.014 0.000 1.150 346 G CA 0.905 45.992 45.100 -0.023 0.000 0.776 346 G HN 0.622 nan 8.290 nan 0.000 0.542 347 D N -0.966 119.426 120.400 -0.014 0.000 2.368 347 D HA 0.124 4.844 4.640 0.134 0.000 0.218 347 D C 1.964 178.255 176.300 -0.016 0.000 1.112 347 D CA -0.361 53.634 54.000 -0.009 0.000 0.834 347 D CB 0.113 40.909 40.800 -0.007 0.000 0.953 347 D HN 0.106 nan 8.370 nan 0.000 0.505 348 L N 0.510 121.715 121.223 -0.030 0.000 2.072 348 L HA 0.275 4.695 4.340 0.134 0.000 0.205 348 L C 0.983 177.820 176.870 -0.055 0.000 1.079 348 L CA 1.663 56.474 54.840 -0.048 0.000 0.752 348 L CB -0.505 41.513 42.059 -0.068 0.000 0.906 348 L HN 0.169 nan 8.230 nan 0.000 0.436 349 G N -3.419 105.362 108.800 -0.033 0.000 2.719 349 G HA2 -0.266 3.774 3.960 0.134 0.000 0.686 349 G HA3 -0.266 3.774 3.960 0.134 0.000 0.686 349 G C -0.040 174.829 174.900 -0.053 0.000 1.201 349 G CA -0.098 45.007 45.100 0.009 0.000 0.768 349 G HN 0.135 nan 8.290 nan 0.000 0.629 350 Y N 0.871 121.033 120.300 -0.230 0.000 2.114 350 Y HA -0.164 4.465 4.550 0.133 0.000 0.282 350 Y C 3.203 178.622 175.900 -0.803 0.000 1.165 350 Y CA 2.429 60.299 58.100 -0.383 0.000 1.148 350 Y CB -0.765 37.532 38.460 -0.271 0.000 0.972 350 Y HN 0.463 nan 8.280 nan 0.000 0.504 351 V N -0.355 119.151 119.914 -0.679 0.000 2.307 351 V HA -0.146 4.055 4.120 0.134 0.000 0.245 351 V C 1.471 177.209 176.094 -0.594 0.000 1.045 351 V CA 0.773 62.508 62.300 -0.941 0.000 1.024 351 V CB -1.500 30.020 31.823 -0.506 0.000 0.651 351 V HN 0.329 nan 8.190 nan 0.000 0.449 352 A N -0.220 122.379 122.820 -0.369 0.000 2.462 352 A HA 0.566 4.967 4.320 0.134 0.000 0.243 352 A C 1.321 178.761 177.584 -0.240 0.000 1.076 352 A CA 0.451 52.317 52.037 -0.286 0.000 0.773 352 A CB 0.515 19.389 19.000 -0.211 0.000 1.010 352 A HN 0.499 nan 8.150 nan 0.000 0.493 353 A N 1.514 124.218 122.820 -0.193 0.000 2.095 353 A HA 0.394 4.795 4.320 0.134 0.000 0.212 353 A C 0.837 178.470 177.584 0.083 0.000 1.162 353 A CA 1.272 53.294 52.037 -0.025 0.000 0.753 353 A CB 0.019 19.054 19.000 0.059 0.000 0.840 353 A HN 0.824 nan 8.150 nan 0.000 0.468 354 K N -0.720 119.666 120.400 -0.023 0.000 2.583 354 K HA 0.417 4.818 4.320 0.134 0.000 0.260 354 K C -1.833 174.697 176.600 -0.117 0.000 0.931 354 K CA -0.538 55.739 56.287 -0.016 0.000 0.849 354 K CB 1.245 33.826 32.500 0.135 0.000 1.347 354 K HN 0.084 nan 8.250 nan 0.000 0.425 355 K N 3.095 123.435 120.400 -0.101 0.000 2.422 355 K HA 0.395 4.795 4.320 0.134 0.000 0.251 355 K C -1.826 174.749 176.600 -0.041 0.000 0.933 355 K CA -0.616 55.640 56.287 -0.052 0.000 0.798 355 K CB 1.306 33.782 32.500 -0.040 0.000 1.238 355 K HN 0.547 nan 8.250 nan 0.000 0.428 356 Y N 1.822 122.178 120.300 0.095 0.000 2.350 356 Y HA 0.286 4.917 4.550 0.135 0.000 0.338 356 Y C -0.686 175.192 175.900 -0.038 0.000 0.961 356 Y CA -1.157 56.932 58.100 -0.018 0.000 1.100 356 Y CB 2.072 40.465 38.460 -0.111 0.000 1.179 356 Y HN 0.570 nan 8.280 nan 0.000 0.454 357 D N 3.573 124.036 120.400 0.105 0.000 2.342 357 D HA 0.480 5.200 4.640 0.134 0.000 0.243 357 D C -0.712 175.555 176.300 -0.054 0.000 1.019 357 D CA -0.324 53.681 54.000 0.009 0.000 0.864 357 D CB 2.242 43.042 40.800 -0.000 0.000 1.315 357 D HN 0.365 nan 8.370 nan 0.000 0.468 358 I N 1.808 122.307 120.570 -0.119 0.000 2.330 358 I HA 0.182 4.433 4.170 0.134 0.000 0.286 358 I C -0.011 176.031 176.117 -0.126 0.000 1.025 358 I CA -0.498 60.688 61.300 -0.189 0.000 1.197 358 I CB 0.863 38.595 38.000 -0.447 0.000 1.358 358 I HN 0.074 nan 8.210 nan 0.000 0.467 359 E N 5.394 125.603 120.200 0.016 0.000 2.146 359 E HA 0.571 5.001 4.350 0.134 0.000 0.282 359 E C -0.356 176.442 176.600 0.330 0.000 0.989 359 E CA -0.589 55.894 56.400 0.138 0.000 0.799 359 E CB 1.886 31.688 29.700 0.168 0.000 1.088 359 E HN 0.674 nan 8.360 nan 0.000 0.397 360 A N 3.978 126.931 122.820 0.222 0.000 2.304 360 A HA 0.173 4.573 4.320 0.134 0.000 0.301 360 A C -0.683 177.009 177.584 0.179 0.000 1.132 360 A CA -0.644 51.555 52.037 0.270 0.000 0.819 360 A CB 0.514 19.596 19.000 0.138 0.000 1.094 360 A HN 0.820 nan 8.150 nan 0.000 0.492 361 W N 4.205 125.442 121.300 -0.105 0.000 2.253 361 W HA 0.336 5.076 4.660 0.134 0.000 0.322 361 W C -1.193 175.183 176.519 -0.238 0.000 1.342 361 W CA -0.335 56.700 57.345 -0.516 0.000 1.218 361 W CB 0.659 29.865 29.460 -0.423 0.000 1.205 361 W HN 0.413 nan 8.180 nan 0.000 0.551 362 M N 9.250 128.113 119.600 -1.229 0.000 2.158 362 M HA 0.173 4.733 4.480 0.134 0.000 0.326 362 M C -1.742 173.879 176.300 -1.132 0.000 1.014 362 M CA -2.171 52.592 55.300 -0.895 0.000 0.961 362 M CB 0.551 32.776 32.600 -0.624 0.000 1.327 362 M HN 0.181 nan 8.290 nan 0.000 0.393 363 P HA -0.185 nan 4.420 nan 0.000 0.219 363 P C 1.322 178.470 177.300 -0.253 0.000 1.145 363 P CA 1.541 64.408 63.100 -0.388 0.000 0.813 363 P CB 0.362 31.983 31.700 -0.131 0.000 0.771 364 G N -1.088 107.536 108.800 -0.294 0.000 2.486 364 G HA2 -0.140 3.900 3.960 0.134 0.000 0.210 364 G HA3 -0.140 3.900 3.960 0.134 0.000 0.210 364 G C 1.405 176.193 174.900 -0.187 0.000 1.168 364 G CA 0.152 45.139 45.100 -0.188 0.000 0.820 364 G HN 0.260 nan 8.290 nan 0.000 0.544 365 Q N -0.176 119.430 119.800 -0.324 0.000 2.297 365 Q HA 0.186 4.606 4.340 0.134 0.000 0.204 365 Q C 1.511 177.218 176.000 -0.488 0.000 0.962 365 Q CA 0.419 56.025 55.803 -0.329 0.000 0.879 365 Q CB 0.139 28.654 28.738 -0.371 0.000 0.947 365 Q HN 0.494 nan 8.270 nan 0.000 0.462 366 G N 2.058 110.411 108.800 -0.745 0.000 2.289 366 G HA2 -0.288 3.753 3.960 0.134 0.000 0.280 366 G HA3 -0.288 3.753 3.960 0.134 0.000 0.280 366 G C -0.411 174.124 174.900 -0.609 0.000 1.089 366 G CA 0.797 45.322 45.100 -0.959 0.000 0.939 366 G HN 0.359 nan 8.290 nan 0.000 0.499 367 K N -1.823 118.060 120.400 -0.862 0.000 2.658 367 K HA 0.667 5.067 4.320 0.134 0.000 0.293 367 K C -1.117 175.312 176.600 -0.284 0.000 1.026 367 K CA -1.389 54.770 56.287 -0.213 0.000 0.871 367 K CB 0.851 33.287 32.500 -0.106 0.000 1.524 367 K HN 0.017 nan 8.250 nan 0.000 0.400 368 F N 1.159 121.158 119.950 0.083 0.000 2.404 368 F HA 0.505 5.113 4.527 0.134 0.000 0.339 368 F C 0.260 176.044 175.800 -0.026 0.000 1.105 368 F CA -0.469 57.588 58.000 0.095 0.000 1.087 368 F CB 1.199 40.306 39.000 0.179 0.000 1.143 368 F HN 0.155 nan 8.300 nan 0.000 0.491 369 R N 1.418 121.980 120.500 0.104 0.000 2.686 369 R HA 0.229 4.650 4.340 0.134 0.000 0.286 369 R C -0.541 175.843 176.300 0.140 0.000 0.969 369 R CA -1.081 55.050 56.100 0.051 0.000 0.898 369 R CB 1.629 31.803 30.300 -0.209 0.000 1.183 369 R HN 0.704 nan 8.270 nan 0.000 0.456 370 E N 1.154 121.452 120.200 0.164 0.000 2.481 370 E HA -0.019 4.411 4.350 0.134 0.000 0.263 370 E C -0.380 176.263 176.600 0.072 0.000 0.992 370 E CA 0.321 56.771 56.400 0.084 0.000 0.938 370 E CB 0.801 30.523 29.700 0.037 0.000 0.933 370 E HN 0.278 nan 8.360 nan 0.000 0.453 371 V N 4.351 124.231 119.914 -0.055 0.000 3.305 371 V HA 0.082 4.282 4.120 0.134 0.000 0.247 371 V C -0.137 175.879 176.094 -0.130 0.000 1.426 371 V CA 0.670 62.907 62.300 -0.104 0.000 1.162 371 V CB 1.534 33.205 31.823 -0.253 0.000 0.961 371 V HN 0.608 nan 8.190 nan 0.000 0.449 372 V N -1.837 117.978 119.914 -0.166 0.000 3.147 372 V HA 0.899 5.100 4.120 0.134 0.000 0.306 372 V C -1.136 174.917 176.094 -0.069 0.000 1.209 372 V CA -0.209 62.033 62.300 -0.097 0.000 1.023 372 V CB 2.102 33.868 31.823 -0.094 0.000 1.059 372 V HN 0.053 nan 8.190 nan 0.000 0.435 373 S N 2.003 117.687 115.700 -0.026 0.000 2.677 373 S HA 0.859 5.409 4.470 0.134 0.000 0.283 373 S C -0.515 174.104 174.600 0.033 0.000 1.159 373 S CA 0.168 58.370 58.200 0.002 0.000 1.001 373 S CB 1.149 64.343 63.200 -0.009 0.000 1.032 373 S HN 2.170 nan 8.310 nan 0.000 0.487 374 A N 3.617 126.490 122.820 0.088 0.000 2.287 374 A HA 0.808 5.209 4.320 0.134 0.000 0.317 374 A C -0.314 177.390 177.584 0.200 0.000 1.220 374 A CA -0.512 51.616 52.037 0.151 0.000 0.835 374 A CB 1.071 20.201 19.000 0.216 0.000 1.180 374 A HN 0.693 nan 8.150 nan 0.000 0.500 375 S N 1.830 117.538 115.700 0.014 0.000 2.542 375 S HA 0.499 5.049 4.470 0.134 0.000 0.293 375 S C -0.545 173.757 174.600 -0.497 0.000 1.089 375 S CA -0.827 57.248 58.200 -0.209 0.000 0.961 375 S CB 1.427 64.521 63.200 -0.175 0.000 1.062 375 S HN 0.751 nan 8.310 nan 0.000 0.483 376 N N 0.837 119.055 118.700 -0.804 0.000 2.417 376 N HA 0.246 5.067 4.740 0.134 0.000 0.274 376 N C -0.366 174.786 175.510 -0.597 0.000 0.987 376 N CA -0.455 52.090 53.050 -0.842 0.000 0.912 376 N CB 1.139 38.871 38.487 -1.258 0.000 1.177 376 N HN 0.608 nan 8.380 nan 0.000 0.490 377 C N 1.949 120.954 119.300 -0.491 0.000 2.791 377 C HA 0.109 4.649 4.460 0.134 0.000 0.270 377 C C 1.688 176.454 174.990 -0.373 0.000 1.257 377 C CA 0.416 59.224 59.018 -0.351 0.000 1.699 377 C CB -1.800 25.805 27.740 -0.224 0.000 1.904 377 C HN 0.952 nan 8.230 nan 0.000 0.603 378 T N 2.124 116.290 114.554 -0.646 0.000 13.879 378 T HA -0.412 4.019 4.350 0.134 0.000 0.418 378 T C 0.352 174.624 174.700 -0.714 0.000 1.442 378 T CA 2.401 63.816 62.100 -1.143 0.000 2.336 378 T CB -1.281 67.131 68.868 -0.760 0.000 2.768 378 T HN 0.588 nan 8.240 nan 0.000 0.395 379 D N -0.542 119.662 120.400 -0.326 0.000 2.398 379 D HA 0.290 5.011 4.640 0.134 0.000 0.210 379 D C 1.453 177.720 176.300 -0.056 0.000 1.094 379 D CA 0.214 54.205 54.000 -0.015 0.000 0.839 379 D CB -0.558 40.335 40.800 0.156 0.000 0.963 379 D HN 0.610 nan 8.370 nan 0.000 0.506 380 W N 1.638 122.807 121.300 -0.218 0.000 2.321 380 W HA -0.211 4.534 4.660 0.143 0.000 0.306 380 W C 1.998 178.380 176.519 -0.228 0.000 1.217 380 W CA 1.895 59.111 57.345 -0.214 0.000 1.257 380 W CB 0.084 29.442 29.460 -0.171 0.000 1.145 380 W HN 0.043 nan 8.180 nan 0.000 0.509 381 Q N -0.903 118.958 119.800 0.102 0.000 2.062 381 Q HA -0.078 4.343 4.340 0.134 0.000 0.196 381 Q C 2.482 178.429 176.000 -0.088 0.000 0.967 381 Q CA 1.299 57.115 55.803 0.022 0.000 0.832 381 Q CB -0.838 27.979 28.738 0.130 0.000 0.899 381 Q HN 0.269 nan 8.270 nan 0.000 0.442 382 A N 1.913 124.714 122.820 -0.032 0.000 1.870 382 A HA -0.323 4.078 4.320 0.134 0.000 0.219 382 A C 2.055 179.480 177.584 -0.265 0.000 1.224 382 A CA 2.112 54.149 52.037 0.001 0.000 0.650 382 A CB -0.840 18.222 19.000 0.103 0.000 0.836 382 A HN 0.282 nan 8.150 nan 0.000 0.454 383 R N -0.743 119.355 120.500 -0.669 0.000 2.154 383 R HA -0.200 4.220 4.340 0.134 0.000 0.248 383 R C 2.440 178.382 176.300 -0.597 0.000 1.155 383 R CA 1.967 57.435 56.100 -1.053 0.000 0.979 383 R CB -0.180 29.582 30.300 -0.897 0.000 0.869 383 R HN 0.615 nan 8.270 nan 0.000 0.452 384 R N -0.431 119.725 120.500 -0.574 0.000 2.062 384 R HA 0.020 4.441 4.340 0.134 0.000 0.226 384 R C 2.062 178.323 176.300 -0.065 0.000 1.125 384 R CA 1.054 56.809 56.100 -0.575 0.000 0.966 384 R CB -0.064 29.756 30.300 -0.800 0.000 0.861 384 R HN 0.213 nan 8.270 nan 0.000 0.433 385 L N 0.868 122.094 121.223 0.005 0.000 2.591 385 L HA 0.087 4.508 4.340 0.134 0.000 0.228 385 L C 0.083 177.067 176.870 0.191 0.000 1.133 385 L CA -0.140 54.800 54.840 0.168 0.000 0.880 385 L CB -0.375 41.800 42.059 0.194 0.000 1.033 385 L HN 0.327 nan 8.230 nan 0.000 0.450 386 N N 1.319 120.126 118.700 0.178 0.000 2.746 386 N HA -0.227 4.594 4.740 0.134 0.000 0.250 386 N C -0.603 175.095 175.510 0.313 0.000 1.055 386 N CA 0.368 53.600 53.050 0.303 0.000 0.699 386 N CB -1.332 37.290 38.487 0.224 0.000 0.919 386 N HN 0.346 nan 8.380 nan 0.000 0.548 387 I N 1.634 122.419 120.570 0.359 0.000 2.310 387 I HA 0.270 4.521 4.170 0.134 0.000 0.287 387 I C 0.946 177.300 176.117 0.395 0.000 1.073 387 I CA -0.455 61.048 61.300 0.338 0.000 1.216 387 I CB 0.535 38.758 38.000 0.370 0.000 1.415 387 I HN 0.119 nan 8.210 nan 0.000 0.480 388 R N 5.245 125.913 120.500 0.279 0.000 2.893 388 R HA 0.809 5.229 4.340 0.134 0.000 0.245 388 R C -1.044 175.441 176.300 0.308 0.000 1.192 388 R CA -0.712 55.532 56.100 0.240 0.000 1.077 388 R CB 1.941 32.233 30.300 -0.014 0.000 1.253 388 R HN 0.436 nan 8.270 nan 0.000 0.505 389 F N -1.391 118.549 119.950 -0.018 0.000 2.713 389 F HA 0.595 5.202 4.527 0.134 0.000 0.311 389 F C -1.578 174.201 175.800 -0.035 0.000 1.141 389 F CA -1.422 56.563 58.000 -0.025 0.000 0.939 389 F CB 1.311 40.302 39.000 -0.015 0.000 1.325 389 F HN 0.510 nan 8.300 nan 0.000 0.453 390 R N 1.197 121.505 120.500 -0.319 0.000 2.698 390 R HA 0.472 4.893 4.340 0.134 0.000 0.275 390 R C -1.450 174.724 176.300 -0.210 0.000 1.001 390 R CA -0.627 55.240 56.100 -0.387 0.000 0.896 390 R CB 2.140 32.316 30.300 -0.206 0.000 1.218 390 R HN 0.656 nan 8.270 nan 0.000 0.462 391 D N 0.585 120.863 120.400 -0.203 0.000 2.259 391 D HA 0.054 4.775 4.640 0.134 0.000 0.216 391 D C -0.120 176.146 176.300 -0.056 0.000 0.961 391 D CA 0.962 54.916 54.000 -0.076 0.000 0.878 391 D CB 0.361 41.126 40.800 -0.060 0.000 1.009 391 D HN 0.268 nan 8.370 nan 0.000 0.490 392 R N 0.105 120.560 120.500 -0.076 0.000 2.561 392 R HA 0.210 4.630 4.340 0.134 0.000 0.297 392 R C 0.834 177.098 176.300 -0.060 0.000 0.969 392 R CA -0.171 55.898 56.100 -0.053 0.000 0.879 392 R CB 0.970 31.243 30.300 -0.044 0.000 1.178 392 R HN -0.083 nan 8.270 nan 0.000 0.445 393 T N -0.478 114.050 114.554 -0.044 0.000 2.969 393 T HA -0.205 4.226 4.350 0.134 0.000 0.271 393 T C 1.212 175.887 174.700 -0.042 0.000 1.127 393 T CA 1.459 63.534 62.100 -0.041 0.000 1.102 393 T CB -0.411 68.441 68.868 -0.027 0.000 0.855 393 T HN 0.718 nan 8.240 nan 0.000 0.536 394 D N 2.582 122.956 120.400 -0.042 0.000 2.087 394 D HA -0.156 4.564 4.640 0.134 0.000 0.192 394 D C 1.087 177.360 176.300 -0.046 0.000 0.993 394 D CA 1.681 55.658 54.000 -0.039 0.000 0.828 394 D CB -0.167 40.612 40.800 -0.035 0.000 0.968 394 D HN 0.844 nan 8.370 nan 0.000 0.448 395 E N -0.953 119.210 120.200 -0.061 0.000 2.431 395 E HA 0.279 4.709 4.350 0.134 0.000 0.240 395 E C -0.531 176.013 176.600 -0.093 0.000 0.867 395 E CA -1.185 55.175 56.400 -0.067 0.000 0.888 395 E CB 0.590 30.258 29.700 -0.055 0.000 1.739 395 E HN -0.304 nan 8.360 nan 0.000 0.413 396 K N 2.221 122.569 120.400 -0.087 0.000 2.369 396 K HA -0.062 4.338 4.320 0.134 0.000 0.245 396 K C -1.973 174.531 176.600 -0.160 0.000 1.112 396 K CA 0.294 56.518 56.287 -0.106 0.000 1.179 396 K CB -0.633 31.814 32.500 -0.088 0.000 0.734 396 K HN 0.400 nan 8.250 nan 0.000 0.502 397 P HA 0.236 nan 4.420 nan 0.000 0.286 397 P C -0.432 176.714 177.300 -0.257 0.000 1.269 397 P CA -0.255 62.710 63.100 -0.225 0.000 0.787 397 P CB 0.965 32.570 31.700 -0.159 0.000 0.920 398 R N 1.976 122.298 120.500 -0.297 0.000 2.598 398 R HA 0.422 4.843 4.340 0.134 0.000 0.279 398 R C -0.171 176.195 176.300 0.110 0.000 0.984 398 R CA -0.755 55.263 56.100 -0.137 0.000 0.999 398 R CB 0.673 30.942 30.300 -0.053 0.000 1.114 398 R HN 0.401 nan 8.270 nan 0.000 0.493 399 Y N 0.759 121.207 120.300 0.247 0.000 2.411 399 Y HA 0.068 4.694 4.550 0.127 0.000 0.333 399 Y C 1.015 177.091 175.900 0.293 0.000 1.186 399 Y CA -0.388 57.866 58.100 0.257 0.000 1.381 399 Y CB 0.568 39.132 38.460 0.174 0.000 1.273 399 Y HN 0.294 nan 8.280 nan 0.000 0.546 400 V N 0.184 120.322 119.914 0.373 0.000 3.403 400 V HA 0.442 4.642 4.120 0.134 0.000 0.305 400 V C -0.444 175.773 176.094 0.205 0.000 1.060 400 V CA -0.883 61.446 62.300 0.048 0.000 1.053 400 V CB 1.095 32.916 31.823 -0.003 0.000 1.198 400 V HN 0.786 nan 8.190 nan 0.000 0.447 401 H N 0.117 119.132 119.070 -0.092 0.000 2.495 401 H HA 0.600 5.236 4.556 0.133 0.000 0.348 401 H C -0.385 174.821 175.328 -0.203 0.000 1.113 401 H CA -0.280 55.691 56.048 -0.129 0.000 1.195 401 H CB 1.932 31.588 29.762 -0.177 0.000 1.521 401 H HN 1.013 nan 8.280 nan 0.000 0.509 402 T N 1.776 116.217 114.554 -0.188 0.000 2.855 402 T HA 0.604 5.034 4.350 0.134 0.000 0.281 402 T C -0.695 173.675 174.700 -0.549 0.000 1.007 402 T CA -0.879 60.955 62.100 -0.443 0.000 1.009 402 T CB 1.354 69.969 68.868 -0.421 0.000 0.983 402 T HN 0.143 nan 8.240 nan 0.000 0.455 403 L N 3.060 123.851 121.223 -0.722 0.000 2.422 403 L HA 0.671 5.091 4.340 0.134 0.000 0.264 403 L C -0.502 175.993 176.870 -0.625 0.000 0.984 403 L CA -0.653 53.855 54.840 -0.555 0.000 0.819 403 L CB 2.314 44.167 42.059 -0.344 0.000 1.330 403 L HN 1.039 nan 8.230 nan 0.000 0.410 404 N N 0.380 118.857 118.700 -0.371 0.000 2.405 404 N HA 0.889 5.710 4.740 0.134 0.000 0.285 404 N C -1.157 174.319 175.510 -0.058 0.000 1.262 404 N CA -0.777 52.153 53.050 -0.200 0.000 0.773 404 N CB 2.322 40.758 38.487 -0.085 0.000 1.490 404 N HN 0.483 nan 8.380 nan 0.000 0.486 405 S N -0.586 115.115 115.700 0.002 0.000 2.604 405 S HA 0.317 4.867 4.470 0.134 0.000 0.296 405 S C -1.222 173.387 174.600 0.016 0.000 1.097 405 S CA -0.775 57.438 58.200 0.021 0.000 0.883 405 S CB 0.111 63.337 63.200 0.043 0.000 1.081 405 S HN 0.680 nan 8.310 nan 0.000 0.448 406 T N 3.614 118.180 114.554 0.019 0.000 2.906 406 T HA 0.499 4.930 4.350 0.134 0.000 0.320 406 T C 1.463 176.169 174.700 0.010 0.000 1.088 406 T CA 0.382 62.496 62.100 0.024 0.000 1.120 406 T CB 0.930 69.815 68.868 0.029 0.000 1.000 406 T HN 1.043 nan 8.240 nan 0.000 0.550 407 A N 1.925 124.746 122.820 0.001 0.000 2.016 407 A HA 0.609 5.010 4.320 0.134 0.000 0.202 407 A C 0.435 178.031 177.584 0.019 0.000 1.632 407 A CA 0.069 52.078 52.037 -0.046 0.000 0.891 407 A CB 0.531 19.456 19.000 -0.124 0.000 1.103 407 A HN 0.702 nan 8.150 nan 0.000 0.547 408 I N -0.270 120.313 120.570 0.022 0.000 2.651 408 I HA 0.403 4.654 4.170 0.134 0.000 0.287 408 I C -0.876 175.290 176.117 0.082 0.000 1.244 408 I CA -0.481 60.857 61.300 0.063 0.000 1.061 408 I CB 2.063 40.036 38.000 -0.044 0.000 1.286 408 I HN 0.239 nan 8.210 nan 0.000 0.434 409 A N 3.980 126.870 122.820 0.117 0.000 2.341 409 A HA 0.463 4.864 4.320 0.134 0.000 0.326 409 A C 1.281 178.922 177.584 0.095 0.000 1.402 409 A CA 0.019 52.129 52.037 0.122 0.000 0.957 409 A CB 0.284 19.312 19.000 0.046 0.000 1.151 409 A HN 0.892 nan 8.150 nan 0.000 0.533 410 T N 0.925 115.554 114.554 0.124 0.000 2.649 410 T HA -0.319 4.112 4.350 0.134 0.000 0.268 410 T C 2.109 176.833 174.700 0.040 0.000 1.036 410 T CA 2.587 64.743 62.100 0.093 0.000 1.157 410 T CB -0.995 67.951 68.868 0.129 0.000 0.861 410 T HN 1.223 nan 8.240 nan 0.000 0.445 411 S N 2.577 118.279 115.700 0.002 0.000 2.359 411 S HA -0.225 4.326 4.470 0.134 0.000 0.222 411 S C 2.259 176.802 174.600 -0.095 0.000 1.038 411 S CA 1.298 59.443 58.200 -0.092 0.000 1.051 411 S CB -0.708 62.398 63.200 -0.158 0.000 0.944 411 S HN 0.642 nan 8.310 nan 0.000 0.433 412 R N 1.475 121.889 120.500 -0.143 0.000 2.189 412 R HA 0.149 4.569 4.340 0.134 0.000 0.223 412 R C 2.611 178.974 176.300 0.104 0.000 1.092 412 R CA 0.984 57.064 56.100 -0.035 0.000 0.989 412 R CB -0.615 29.586 30.300 -0.166 0.000 0.876 412 R HN 0.635 nan 8.270 nan 0.000 0.457 413 A N 0.943 123.836 122.820 0.121 0.000 1.970 413 A HA -0.031 4.370 4.320 0.134 0.000 0.216 413 A C 2.043 179.709 177.584 0.138 0.000 1.170 413 A CA 0.713 52.873 52.037 0.204 0.000 0.645 413 A CB -0.195 18.898 19.000 0.154 0.000 0.816 413 A HN 0.143 nan 8.150 nan 0.000 0.447 414 I N -0.326 120.292 120.570 0.081 0.000 2.315 414 I HA -0.197 4.054 4.170 0.134 0.000 0.248 414 I C 2.275 178.432 176.117 0.067 0.000 1.117 414 I CA 0.857 62.202 61.300 0.075 0.000 1.404 414 I CB -0.130 37.898 38.000 0.047 0.000 1.071 414 I HN 0.155 nan 8.210 nan 0.000 0.419 415 V N 1.006 120.923 119.914 0.005 0.000 2.237 415 V HA -0.307 3.894 4.120 0.134 0.000 0.245 415 V C 2.753 178.850 176.094 0.006 0.000 1.046 415 V CA 1.981 64.228 62.300 -0.089 0.000 1.007 415 V CB -1.123 30.525 31.823 -0.291 0.000 0.638 415 V HN 0.491 nan 8.190 nan 0.000 0.445 416 A N 0.227 123.083 122.820 0.059 0.000 1.884 416 A HA -0.278 4.123 4.320 0.134 0.000 0.219 416 A C 2.183 179.857 177.584 0.150 0.000 1.197 416 A CA 2.557 54.659 52.037 0.108 0.000 0.637 416 A CB -0.747 18.390 19.000 0.228 0.000 0.827 416 A HN 0.523 nan 8.150 nan 0.000 0.450 417 I N -0.598 120.096 120.570 0.207 0.000 2.226 417 I HA -0.266 3.984 4.170 0.134 0.000 0.245 417 I C 2.491 178.763 176.117 0.258 0.000 1.100 417 I CA 1.225 62.707 61.300 0.303 0.000 1.374 417 I CB -0.441 37.701 38.000 0.237 0.000 1.057 417 I HN 0.326 nan 8.210 nan 0.000 0.413 418 L N 0.363 121.689 121.223 0.172 0.000 2.017 418 L HA -0.223 4.198 4.340 0.134 0.000 0.208 418 L C 2.568 179.515 176.870 0.128 0.000 1.073 418 L CA 1.660 56.592 54.840 0.153 0.000 0.745 418 L CB -0.504 41.642 42.059 0.145 0.000 0.894 418 L HN 0.312 nan 8.230 nan 0.000 0.432 419 E N -0.533 119.713 120.200 0.076 0.000 2.112 419 E HA -0.118 4.313 4.350 0.134 0.000 0.190 419 E C 1.679 178.282 176.600 0.004 0.000 0.979 419 E CA 0.530 56.939 56.400 0.015 0.000 0.814 419 E CB 0.004 29.656 29.700 -0.080 0.000 0.762 419 E HN 0.466 nan 8.360 nan 0.000 0.460 420 N N 0.173 118.873 118.700 -0.000 0.000 2.446 420 N HA -0.050 4.771 4.740 0.134 0.000 0.179 420 N C 0.753 176.150 175.510 -0.188 0.000 1.054 420 N CA 0.770 53.766 53.050 -0.090 0.000 0.905 420 N CB 0.280 38.689 38.487 -0.130 0.000 0.973 420 N HN 0.265 nan 8.380 nan 0.000 0.448 421 H N 0.223 119.374 119.070 0.135 0.000 2.567 421 H HA 0.124 4.761 4.556 0.134 0.000 0.267 421 H C 0.325 175.747 175.328 0.156 0.000 1.148 421 H CA -0.198 55.938 56.048 0.148 0.000 1.031 421 H CB 0.718 30.567 29.762 0.145 0.000 1.691 421 H HN 0.427 nan 8.280 nan 0.000 0.588 422 Q N 0.718 120.663 119.800 0.243 0.000 2.318 422 Q HA 0.414 4.834 4.340 0.134 0.000 0.222 422 Q C -0.535 175.647 176.000 0.303 0.000 1.003 422 Q CA -0.343 55.602 55.803 0.236 0.000 0.936 422 Q CB 1.704 30.575 28.738 0.222 0.000 1.204 422 Q HN 0.207 nan 8.270 nan 0.000 0.524 423 E N -0.285 120.033 120.200 0.197 0.000 2.410 423 E HA 0.117 4.547 4.350 0.134 0.000 0.269 423 E C 0.010 176.376 176.600 -0.389 0.000 0.937 423 E CA -0.828 55.613 56.400 0.070 0.000 0.793 423 E CB 1.518 31.230 29.700 0.019 0.000 1.314 423 E HN 0.718 nan 8.360 nan 0.000 0.447 424 E N 1.012 120.592 120.200 -1.032 0.000 2.108 424 E HA -0.274 4.156 4.350 0.134 0.000 0.203 424 E C 1.059 177.319 176.600 -0.568 0.000 1.022 424 E CA 2.110 57.712 56.400 -1.330 0.000 0.823 424 E CB -0.033 28.982 29.700 -1.141 0.000 0.744 424 E HN 0.486 nan 8.360 nan 0.000 0.456 425 D N -1.553 118.643 120.400 -0.340 0.000 2.363 425 D HA -0.008 4.713 4.640 0.134 0.000 0.226 425 D C 1.268 177.495 176.300 -0.121 0.000 1.020 425 D CA 0.952 54.836 54.000 -0.192 0.000 0.892 425 D CB 0.373 41.090 40.800 -0.139 0.000 0.900 425 D HN 0.325 nan 8.370 nan 0.000 0.531 426 G N -0.615 108.122 108.800 -0.105 0.000 2.232 426 G HA2 -0.251 3.789 3.960 0.134 0.000 0.226 426 G HA3 -0.251 3.789 3.960 0.134 0.000 0.226 426 G C 0.495 175.393 174.900 -0.002 0.000 0.996 426 G CA 0.115 45.195 45.100 -0.034 0.000 0.626 426 G HN 0.449 nan 8.290 nan 0.000 0.509 427 T N 1.097 115.643 114.554 -0.013 0.000 2.946 427 T HA 0.424 4.854 4.350 0.134 0.000 0.311 427 T C 0.259 174.996 174.700 0.063 0.000 1.063 427 T CA 0.561 62.669 62.100 0.013 0.000 1.139 427 T CB 2.135 71.006 68.868 0.004 0.000 0.994 427 T HN 0.619 nan 8.240 nan 0.000 0.547 428 V N 5.196 125.155 119.914 0.075 0.000 2.444 428 V HA 0.370 4.570 4.120 0.134 0.000 0.294 428 V C 0.261 176.439 176.094 0.141 0.000 1.022 428 V CA -0.989 61.388 62.300 0.128 0.000 0.850 428 V CB 1.488 33.386 31.823 0.124 0.000 0.992 428 V HN 0.759 nan 8.190 nan 0.000 0.426 429 R N 4.445 125.051 120.500 0.175 0.000 2.308 429 R HA 0.559 4.979 4.340 0.134 0.000 0.305 429 R C -1.028 175.345 176.300 0.121 0.000 1.053 429 R CA -0.691 55.512 56.100 0.173 0.000 0.957 429 R CB 1.253 31.668 30.300 0.192 0.000 1.022 429 R HN 0.413 nan 8.270 nan 0.000 0.461 430 I N 4.298 125.007 120.570 0.232 0.000 2.428 430 I HA 0.178 4.428 4.170 0.134 0.000 0.289 430 I C -1.973 174.206 176.117 0.103 0.000 1.019 430 I CA -2.587 58.832 61.300 0.198 0.000 1.351 430 I CB 0.741 38.967 38.000 0.375 0.000 1.412 430 I HN 0.358 nan 8.210 nan 0.000 0.513 431 P HA 0.051 nan 4.420 nan 0.000 0.265 431 P C 0.223 177.110 177.300 -0.687 0.000 1.193 431 P CA -0.052 62.815 63.100 -0.388 0.000 0.765 431 P CB 0.444 31.945 31.700 -0.331 0.000 0.823 432 K N 1.700 121.488 120.400 -1.021 0.000 2.074 432 K HA -0.149 4.251 4.320 0.134 0.000 0.209 432 K C 1.673 177.643 176.600 -1.049 0.000 1.048 432 K CA 1.418 56.577 56.287 -1.881 0.000 0.926 432 K CB -0.812 30.894 32.500 -1.323 0.000 0.713 432 K HN 0.221 nan 8.250 nan 0.000 0.444 433 V N 2.017 121.570 119.914 -0.602 0.000 2.317 433 V HA -0.263 3.938 4.120 0.134 0.000 0.251 433 V C 2.112 178.015 176.094 -0.318 0.000 1.065 433 V CA 1.801 63.852 62.300 -0.414 0.000 1.049 433 V CB -0.612 30.913 31.823 -0.497 0.000 0.651 433 V HN 0.315 nan 8.190 nan 0.000 0.450 434 L N -1.714 119.314 121.223 -0.326 0.000 2.599 434 L HA -0.020 4.400 4.340 0.134 0.000 0.230 434 L C 2.308 179.262 176.870 0.140 0.000 1.141 434 L CA 0.239 55.047 54.840 -0.053 0.000 0.877 434 L CB -0.428 41.557 42.059 -0.124 0.000 1.009 434 L HN 0.410 nan 8.230 nan 0.000 0.447 435 W N 1.610 122.843 121.300 -0.112 0.000 2.338 435 W HA -0.209 4.532 4.660 0.134 0.000 0.304 435 W C 2.459 178.872 176.519 -0.176 0.000 1.212 435 W CA 1.155 58.410 57.345 -0.150 0.000 1.264 435 W CB -0.764 28.629 29.460 -0.112 0.000 1.142 435 W HN 0.306 nan 8.180 nan 0.000 0.512 436 K N -1.180 119.226 120.400 0.010 0.000 2.280 436 K HA -0.170 4.230 4.320 0.134 0.000 0.202 436 K C 1.616 178.048 176.600 -0.280 0.000 1.047 436 K CA 1.639 57.807 56.287 -0.198 0.000 0.942 436 K CB -1.006 31.278 32.500 -0.361 0.000 0.739 436 K HN 0.175 nan 8.250 nan 0.000 0.457 437 Y N 1.885 122.160 120.300 -0.042 0.000 2.389 437 Y HA -0.023 4.608 4.550 0.134 0.000 0.292 437 Y C 2.895 178.718 175.900 -0.129 0.000 1.117 437 Y CA 1.103 59.171 58.100 -0.054 0.000 1.195 437 Y CB -0.078 38.365 38.460 -0.028 0.000 1.076 437 Y HN 0.236 nan 8.280 nan 0.000 0.548 438 T N -3.761 110.733 114.554 -0.101 0.000 2.894 438 T HA 0.388 4.818 4.350 0.134 0.000 0.258 438 T C 1.981 176.284 174.700 -0.663 0.000 1.043 438 T CA 0.974 62.754 62.100 -0.532 0.000 1.141 438 T CB -0.347 67.897 68.868 -1.041 0.000 0.873 438 T HN 0.488 nan 8.240 nan 0.000 0.449 439 G N 2.162 110.703 108.800 -0.431 0.000 4.391 439 G HA2 -0.168 3.873 3.960 0.134 0.000 0.210 439 G HA3 -0.168 3.873 3.960 0.134 0.000 0.210 439 G C 0.094 174.817 174.900 -0.295 0.000 1.547 439 G CA -0.141 44.800 45.100 -0.266 0.000 1.103 439 G HN 0.918 nan 8.290 nan 0.000 0.637 440 F N 1.559 121.467 119.950 -0.071 0.000 2.535 440 F HA 0.710 5.317 4.527 0.134 0.000 0.332 440 F C 1.413 177.071 175.800 -0.237 0.000 1.208 440 F CA 0.291 58.212 58.000 -0.131 0.000 1.330 440 F CB 0.440 39.401 39.000 -0.066 0.000 1.167 440 F HN 0.167 nan 8.300 nan 0.000 0.597 441 K N -0.185 120.151 120.400 -0.107 0.000 2.355 441 K HA 0.157 4.557 4.320 0.134 0.000 0.198 441 K C -0.615 176.027 176.600 0.070 0.000 1.039 441 K CA 0.302 56.352 56.287 -0.395 0.000 1.075 441 K CB 0.328 32.301 32.500 -0.878 0.000 0.870 441 K HN 0.891 nan 8.250 nan 0.000 0.540 442 E N -0.035 120.264 120.200 0.166 0.000 2.429 442 E HA 0.401 4.832 4.350 0.134 0.000 0.280 442 E C -1.157 175.473 176.600 0.049 0.000 1.068 442 E CA -0.858 55.626 56.400 0.140 0.000 0.837 442 E CB 1.287 31.029 29.700 0.070 0.000 1.357 442 E HN -0.105 nan 8.360 nan 0.000 0.455 443 I N 2.034 122.600 120.570 -0.006 0.000 2.448 443 I HA 0.310 4.560 4.170 0.134 0.000 0.281 443 I C -0.206 175.872 176.117 -0.065 0.000 1.027 443 I CA -1.232 59.995 61.300 -0.121 0.000 1.111 443 I CB 1.709 39.620 38.000 -0.149 0.000 1.236 443 I HN 0.535 nan 8.210 nan 0.000 0.452 444 V N 5.526 125.395 119.914 -0.075 0.000 2.904 444 V HA 0.657 4.858 4.120 0.134 0.000 0.305 444 V C -2.331 173.728 176.094 -0.058 0.000 1.067 444 V CA -1.494 60.775 62.300 -0.052 0.000 1.044 444 V CB 0.986 32.781 31.823 -0.048 0.000 1.050 444 V HN 0.509 nan 8.190 nan 0.000 0.475 445 P HA 0.307 nan 4.420 nan 0.000 0.276 445 P C 0.014 177.288 177.300 -0.045 0.000 1.244 445 P CA -0.172 62.902 63.100 -0.043 0.000 0.801 445 P CB 1.416 33.094 31.700 -0.037 0.000 1.006 446 V N -1.688 118.200 119.914 -0.042 0.000 3.332 446 V HA 0.095 4.295 4.120 0.134 0.000 0.305 446 V C 0.266 176.339 176.094 -0.035 0.000 1.114 446 V CA -0.111 62.165 62.300 -0.039 0.000 1.194 446 V CB -1.098 30.703 31.823 -0.036 0.000 1.027 446 V HN 0.643 nan 8.190 nan 0.000 0.492 447 E N -0.249 119.932 120.200 -0.032 0.000 2.265 447 E HA 0.017 4.447 4.350 0.134 0.000 0.245 447 E C -0.348 176.233 176.600 -0.031 0.000 1.150 447 E CA 1.220 57.602 56.400 -0.030 0.000 0.720 447 E CB -1.434 28.248 29.700 -0.029 0.000 1.245 447 E HN 1.157 nan 8.360 nan 0.000 0.403 448 K N 0.000 120.381 120.400 -0.031 0.000 2.780 448 K HA 0.000 4.401 4.320 0.134 0.000 0.191 448 K CA 0.000 56.268 56.287 -0.032 0.000 0.838 448 K CB 0.000 32.480 32.500 -0.033 0.000 1.064 448 K HN 0.000 nan 8.250 nan 0.000 0.543