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 3l1t_1_C DATA FIRST_RESID 37 DATA SEQUENCE TVEAKNETFA PQHPDQYLSW KATSEQSERV DALAEDPRLV ILWAGYPFSR DATA SEQUENCE DYNKPRGHAF AVTDVRETLR TGAPKNAEDG PLPMACWSCK SPDVARLIQK DATA SEQUENCE DGEDGYFHGK WARGGPEIVN NLGCADCHNT ASPEFAKGKP ELTLSRPYAA DATA SEQUENCE RAMEAIGKPF EKAGRFDQQS MVCGQCHVEY YFDGKNKAVK FPWDDGMKVE DATA SEQUENCE NMEQYYDKIA FSDWTNSLSK TPMLKAQHPE YETWTAGIHG KNNVTCIDCH DATA SEQUENCE MPKVQNAEGK LYTDHKIGNP FDNFAQTCAN CHTQDKAALQ KVVAERKQSI DATA SEQUENCE NDLKIKVEDQ LVHAHFEAKA ALDAGATEAE MKPIQDDIRH AQWRWDLAIA DATA SEQUENCE SHGIHMHAPE EGLRMLGTAM DKAADARTKL ARLLATKGIT HEIQIPDIST DATA SEQUENCE KEKAQQAIGL NMEQIKAEKQ DFIKTVIPQW EEQARKNGLL S 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 37 T HA 0.000 nan 4.350 nan 0.000 0.228 37 T C 0.000 174.679 174.700 -0.034 0.000 1.109 37 T CA 0.000 62.079 62.100 -0.035 0.000 1.349 37 T CB 0.000 68.851 68.868 -0.028 0.000 0.612 38 V N 2.182 122.067 119.914 -0.049 0.000 2.432 38 V HA 0.639 4.758 4.120 -0.001 0.000 0.275 38 V C 0.201 176.285 176.094 -0.017 0.000 1.043 38 V CA -0.296 61.974 62.300 -0.050 0.000 0.925 38 V CB 1.236 33.007 31.823 -0.087 0.000 0.985 38 V HN 0.543 nan 8.190 nan 0.000 0.466 39 E N 4.537 124.765 120.200 0.048 0.000 2.028 39 E HA 0.520 4.869 4.350 -0.001 0.000 0.266 39 E C 0.588 177.259 176.600 0.118 0.000 0.962 39 E CA 0.001 56.452 56.400 0.084 0.000 0.784 39 E CB 1.141 30.925 29.700 0.140 0.000 1.114 39 E HN 0.689 nan 8.360 nan 0.000 0.414 40 A N 5.211 128.051 122.820 0.033 0.000 2.178 40 A HA 0.048 4.367 4.320 -0.001 0.000 0.211 40 A C 0.485 178.103 177.584 0.057 0.000 1.157 40 A CA 0.171 52.227 52.037 0.032 0.000 0.780 40 A CB -0.044 18.942 19.000 -0.022 0.000 0.828 40 A HN 0.429 nan 8.150 nan 0.000 0.476 41 K N 1.890 122.310 120.400 0.033 0.000 2.220 41 K HA 0.129 4.448 4.320 -0.001 0.000 0.283 41 K C -0.078 176.559 176.600 0.061 0.000 1.098 41 K CA -0.390 55.916 56.287 0.031 0.000 0.928 41 K CB 0.279 32.765 32.500 -0.022 0.000 1.214 41 K HN 0.306 nan 8.250 nan 0.000 0.442 42 N N 2.663 121.446 118.700 0.138 0.000 2.205 42 N HA -0.206 4.534 4.740 -0.001 0.000 0.186 42 N C 1.343 176.987 175.510 0.223 0.000 1.015 42 N CA 1.264 54.411 53.050 0.161 0.000 0.862 42 N CB 0.169 38.602 38.487 -0.089 0.000 0.986 42 N HN 0.628 nan 8.380 nan 0.000 0.429 43 E N 0.914 121.215 120.200 0.169 0.000 2.333 43 E HA -0.096 4.253 4.350 -0.001 0.000 0.198 43 E C 1.170 177.646 176.600 -0.207 0.000 1.007 43 E CA 0.793 57.188 56.400 -0.008 0.000 0.845 43 E CB -0.953 28.774 29.700 0.045 0.000 0.766 43 E HN 0.200 nan 8.360 nan 0.000 0.507 44 T N 0.913 115.315 114.554 -0.254 0.000 2.778 44 T HA -0.140 4.209 4.350 -0.001 0.000 0.269 44 T C 0.960 175.355 174.700 -0.508 0.000 1.050 44 T CA 1.486 63.299 62.100 -0.478 0.000 1.137 44 T CB -0.331 68.040 68.868 -0.829 0.000 0.860 44 T HN 0.224 nan 8.240 nan 0.000 0.468 45 F N 0.527 120.422 119.950 -0.091 0.000 2.727 45 F HA 0.510 5.036 4.527 -0.001 0.000 0.302 45 F C 2.124 177.834 175.800 -0.149 0.000 1.097 45 F CA -0.547 57.445 58.000 -0.013 0.000 1.330 45 F CB -0.498 38.575 39.000 0.121 0.000 1.084 45 F HN 0.092 nan 8.300 nan 0.000 0.578 46 A N 0.974 123.593 122.820 -0.335 0.000 1.930 46 A HA -0.039 4.280 4.320 -0.001 0.000 0.217 46 A C -0.151 177.260 177.584 -0.288 0.000 1.175 46 A CA 1.279 52.951 52.037 -0.609 0.000 0.627 46 A CB -1.708 16.623 19.000 -1.115 0.000 0.815 46 A HN 0.200 nan 8.150 nan 0.000 0.443 47 P HA -0.122 nan 4.420 nan 0.000 0.216 47 P C 1.536 178.718 177.300 -0.197 0.000 1.153 47 P CA 1.496 64.486 63.100 -0.183 0.000 0.844 47 P CB 0.055 31.656 31.700 -0.166 0.000 0.787 48 Q N -1.040 118.609 119.800 -0.252 0.000 2.354 48 Q HA -0.059 4.280 4.340 -0.001 0.000 0.203 48 Q C 0.080 175.694 176.000 -0.643 0.000 0.933 48 Q CA 1.213 56.748 55.803 -0.448 0.000 0.901 48 Q CB -0.331 28.074 28.738 -0.555 0.000 1.007 48 Q HN 0.355 nan 8.270 nan 0.000 0.495 49 H N -0.721 118.270 119.070 -0.132 0.000 2.535 49 H HA 0.219 4.775 4.556 -0.001 0.000 0.232 49 H C -1.984 173.282 175.328 -0.103 0.000 1.405 49 H CA -1.617 54.336 56.048 -0.159 0.000 1.224 49 H CB 1.052 30.685 29.762 -0.214 0.000 1.763 49 H HN 0.200 nan 8.280 nan 0.000 0.529 50 P HA -0.187 nan 4.420 nan 0.000 0.216 50 P C 0.730 178.009 177.300 -0.035 0.000 1.150 50 P CA 1.293 64.385 63.100 -0.014 0.000 0.837 50 P CB 0.663 32.326 31.700 -0.062 0.000 0.786 51 D N -0.260 120.020 120.400 -0.200 0.000 2.123 51 D HA -0.114 4.525 4.640 -0.001 0.000 0.200 51 D C 2.146 178.267 176.300 -0.299 0.000 0.976 51 D CA 1.135 54.841 54.000 -0.490 0.000 0.831 51 D CB -0.378 39.740 40.800 -1.136 0.000 0.974 51 D HN 0.174 nan 8.370 nan 0.000 0.469 52 Q N -0.249 119.433 119.800 -0.196 0.000 2.079 52 Q HA -0.121 4.219 4.340 -0.001 0.000 0.200 52 Q C 1.974 177.928 176.000 -0.077 0.000 0.974 52 Q CA 0.833 56.479 55.803 -0.261 0.000 0.840 52 Q CB -0.489 27.918 28.738 -0.552 0.000 0.898 52 Q HN 0.416 nan 8.270 nan 0.000 0.430 53 Y N 0.534 120.794 120.300 -0.066 0.000 2.163 53 Y HA -0.162 4.387 4.550 -0.001 0.000 0.288 53 Y C 1.579 177.637 175.900 0.263 0.000 1.136 53 Y CA 1.347 59.500 58.100 0.089 0.000 1.147 53 Y CB -0.013 38.479 38.460 0.053 0.000 0.987 53 Y HN 0.029 nan 8.280 nan 0.000 0.509 54 L N -0.345 121.034 121.223 0.259 0.000 2.093 54 L HA -0.188 4.151 4.340 -0.001 0.000 0.208 54 L C 2.596 179.544 176.870 0.130 0.000 1.085 54 L CA 1.491 56.437 54.840 0.178 0.000 0.755 54 L CB -0.724 41.432 42.059 0.162 0.000 0.904 54 L HN 0.320 nan 8.230 nan 0.000 0.435 55 S N -1.258 114.552 115.700 0.184 0.000 2.414 55 S HA -0.210 4.259 4.470 -0.001 0.000 0.227 55 S C 1.649 176.388 174.600 0.232 0.000 1.022 55 S CA 0.345 58.681 58.200 0.226 0.000 0.958 55 S CB -0.857 62.551 63.200 0.347 0.000 0.797 55 S HN 0.606 nan 8.310 nan 0.000 0.493 56 W N 2.796 124.134 121.300 0.063 0.000 2.335 56 W HA -0.050 4.609 4.660 -0.001 0.000 0.311 56 W C 2.199 178.674 176.519 -0.072 0.000 1.213 56 W CA 1.633 59.006 57.345 0.047 0.000 1.274 56 W CB -0.230 29.243 29.460 0.023 0.000 1.148 56 W HN 0.230 nan 8.180 nan 0.000 0.498 57 K N 0.249 120.542 120.400 -0.177 0.000 2.209 57 K HA -0.125 4.194 4.320 -0.001 0.000 0.204 57 K C 2.000 178.391 176.600 -0.348 0.000 1.048 57 K CA 1.344 57.328 56.287 -0.505 0.000 0.940 57 K CB -0.413 31.931 32.500 -0.260 0.000 0.729 57 K HN 0.192 nan 8.250 nan 0.000 0.451 58 A N 0.530 123.254 122.820 -0.160 0.000 2.206 58 A HA -0.059 4.260 4.320 -0.001 0.000 0.211 58 A C 1.794 179.326 177.584 -0.086 0.000 1.158 58 A CA 1.366 53.355 52.037 -0.079 0.000 0.761 58 A CB -0.703 18.302 19.000 0.009 0.000 0.801 58 A HN 0.548 nan 8.150 nan 0.000 0.473 59 T N -1.368 113.090 114.554 -0.160 0.000 3.025 59 T HA -0.142 4.207 4.350 -0.001 0.000 0.270 59 T C 1.750 176.407 174.700 -0.072 0.000 1.126 59 T CA 1.561 63.596 62.100 -0.109 0.000 1.105 59 T CB -0.831 67.948 68.868 -0.149 0.000 0.884 59 T HN 0.663 nan 8.240 nan 0.000 0.522 60 S N 1.396 116.984 115.700 -0.187 0.000 2.507 60 S HA -0.065 4.404 4.470 -0.001 0.000 0.235 60 S C 1.690 176.393 174.600 0.172 0.000 0.988 60 S CA 0.646 58.745 58.200 -0.168 0.000 0.944 60 S CB -0.447 62.582 63.200 -0.285 0.000 0.762 60 S HN 0.738 nan 8.310 nan 0.000 0.526 61 E N 1.241 121.500 120.200 0.099 0.000 2.274 61 E HA -0.054 4.295 4.350 -0.001 0.000 0.194 61 E C 0.574 177.252 176.600 0.130 0.000 0.996 61 E CA 0.557 57.022 56.400 0.108 0.000 0.840 61 E CB -0.140 29.596 29.700 0.061 0.000 0.772 61 E HN 0.714 nan 8.360 nan 0.000 0.491 62 Q N 0.942 120.843 119.800 0.168 0.000 3.027 62 Q HA 0.088 4.427 4.340 -0.001 0.000 0.260 62 Q C 0.395 176.460 176.000 0.108 0.000 1.379 62 Q CA -0.146 55.730 55.803 0.122 0.000 1.038 62 Q CB 0.384 29.181 28.738 0.097 0.000 1.578 62 Q HN 0.095 nan 8.270 nan 0.000 0.571 63 S N -1.052 114.638 115.700 -0.015 0.000 2.539 63 S HA 0.052 4.522 4.470 -0.001 0.000 0.221 63 S C 0.445 174.845 174.600 -0.333 0.000 0.987 63 S CA -0.511 57.481 58.200 -0.346 0.000 0.929 63 S CB 0.362 63.432 63.200 -0.216 0.000 0.832 63 S HN 0.509 nan 8.310 nan 0.000 0.492 64 E N 2.005 122.102 120.200 -0.171 0.000 2.376 64 E HA 0.114 4.463 4.350 -0.001 0.000 0.266 64 E C -0.425 176.078 176.600 -0.162 0.000 1.009 64 E CA -0.074 56.243 56.400 -0.138 0.000 0.902 64 E CB 0.484 30.136 29.700 -0.081 0.000 0.972 64 E HN 0.290 nan 8.360 nan 0.000 0.439 65 R N 4.248 124.658 120.500 -0.151 0.000 2.363 65 R HA 0.240 4.580 4.340 -0.001 0.000 0.297 65 R C -1.328 174.908 176.300 -0.107 0.000 1.208 65 R CA -0.537 55.478 56.100 -0.142 0.000 1.121 65 R CB 0.849 31.057 30.300 -0.154 0.000 1.124 65 R HN 0.263 nan 8.270 nan 0.000 0.561 66 V N 3.432 123.281 119.914 -0.110 0.000 2.488 66 V HA 0.035 4.154 4.120 -0.001 0.000 0.277 66 V C 0.324 176.359 176.094 -0.099 0.000 1.046 66 V CA -0.375 61.869 62.300 -0.094 0.000 0.986 66 V CB 1.214 32.979 31.823 -0.097 0.000 0.989 66 V HN 0.608 nan 8.190 nan 0.000 0.475 67 D N 4.148 124.512 120.400 -0.060 0.000 2.344 67 D HA 0.288 4.927 4.640 -0.001 0.000 0.253 67 D C 0.895 177.191 176.300 -0.007 0.000 1.255 67 D CA 0.290 54.270 54.000 -0.033 0.000 0.894 67 D CB 1.688 42.485 40.800 -0.005 0.000 1.067 67 D HN 0.606 nan 8.370 nan 0.000 0.492 68 A N 4.428 127.232 122.820 -0.026 0.000 1.969 68 A HA -0.089 4.230 4.320 -0.001 0.000 0.218 68 A C 2.244 179.956 177.584 0.213 0.000 1.169 68 A CA 0.737 52.812 52.037 0.064 0.000 0.635 68 A CB -0.262 18.694 19.000 -0.073 0.000 0.810 68 A HN 0.698 nan 8.150 nan 0.000 0.445 69 L N -0.972 120.397 121.223 0.243 0.000 2.156 69 L HA -0.091 4.248 4.340 -0.001 0.000 0.208 69 L C 2.993 179.939 176.870 0.127 0.000 1.095 69 L CA 0.852 55.828 54.840 0.226 0.000 0.770 69 L CB -0.567 41.634 42.059 0.236 0.000 0.914 69 L HN 0.396 nan 8.230 nan 0.000 0.439 70 A N 0.061 122.935 122.820 0.090 0.000 1.930 70 A HA -0.238 4.081 4.320 -0.001 0.000 0.217 70 A C 2.288 179.903 177.584 0.051 0.000 1.175 70 A CA 1.746 53.816 52.037 0.055 0.000 0.627 70 A CB -0.414 18.607 19.000 0.034 0.000 0.815 70 A HN 0.466 nan 8.150 nan 0.000 0.443 71 E N -1.025 119.211 120.200 0.060 0.000 2.208 71 E HA -0.144 4.205 4.350 -0.001 0.000 0.193 71 E C -0.444 176.196 176.600 0.068 0.000 0.988 71 E CA 0.956 57.389 56.400 0.055 0.000 0.828 71 E CB 0.174 29.905 29.700 0.053 0.000 0.763 71 E HN 0.376 nan 8.360 nan 0.000 0.478 72 D N -0.910 119.544 120.400 0.091 0.000 2.472 72 D HA 0.154 4.793 4.640 -0.001 0.000 0.248 72 D C -2.294 174.045 176.300 0.064 0.000 1.271 72 D CA -1.935 52.113 54.000 0.081 0.000 0.888 72 D CB 1.313 42.184 40.800 0.118 0.000 1.337 72 D HN -0.106 nan 8.370 nan 0.000 0.526 73 P HA -0.049 nan 4.420 nan 0.000 0.222 73 P C 1.224 178.521 177.300 -0.005 0.000 1.147 73 P CA 0.699 63.819 63.100 0.033 0.000 0.790 73 P CB 0.305 32.020 31.700 0.026 0.000 0.780 74 R N -0.445 120.032 120.500 -0.038 0.000 2.139 74 R HA -0.114 4.225 4.340 -0.001 0.000 0.243 74 R C 2.140 178.325 176.300 -0.191 0.000 1.145 74 R CA 1.099 57.136 56.100 -0.105 0.000 0.976 74 R CB -1.166 29.052 30.300 -0.136 0.000 0.866 74 R HN 0.271 nan 8.270 nan 0.000 0.449 75 L N 0.212 121.322 121.223 -0.190 0.000 2.127 75 L HA -0.175 4.164 4.340 -0.001 0.000 0.211 75 L C 2.265 178.977 176.870 -0.263 0.000 1.089 75 L CA 0.880 55.469 54.840 -0.417 0.000 0.757 75 L CB -0.486 41.385 42.059 -0.314 0.000 0.899 75 L HN 0.048 nan 8.230 nan 0.000 0.434 76 V N -0.128 119.761 119.914 -0.041 0.000 2.427 76 V HA -0.255 3.865 4.120 -0.001 0.000 0.248 76 V C 2.405 178.497 176.094 -0.004 0.000 1.051 76 V CA 1.260 63.592 62.300 0.054 0.000 1.048 76 V CB -0.293 31.571 31.823 0.068 0.000 0.666 76 V HN 0.283 nan 8.190 nan 0.000 0.456 77 I N -0.237 120.284 120.570 -0.081 0.000 2.233 77 I HA -0.163 4.007 4.170 -0.001 0.000 0.243 77 I C 2.355 178.311 176.117 -0.269 0.000 1.093 77 I CA 1.606 62.815 61.300 -0.152 0.000 1.380 77 I CB -1.192 36.744 38.000 -0.107 0.000 1.067 77 I HN 0.257 nan 8.210 nan 0.000 0.413 78 L N -0.998 120.034 121.223 -0.319 0.000 2.131 78 L HA -0.183 4.156 4.340 -0.001 0.000 0.210 78 L C 1.577 178.418 176.870 -0.048 0.000 1.092 78 L CA 1.170 55.797 54.840 -0.356 0.000 0.759 78 L CB -0.522 41.153 42.059 -0.640 0.000 0.903 78 L HN 0.380 nan 8.230 nan 0.000 0.435 79 W N 0.582 121.919 121.300 0.063 0.000 3.067 79 W HA 0.431 5.091 4.660 -0.001 0.000 0.417 79 W C 0.696 177.229 176.519 0.023 0.000 1.029 79 W CA -1.381 56.006 57.345 0.070 0.000 1.992 79 W CB -0.946 28.474 29.460 -0.068 0.000 1.122 79 W HN -0.077 nan 8.180 nan 0.000 0.681 80 A N 0.411 123.356 122.820 0.207 0.000 2.520 80 A HA 0.446 4.765 4.320 -0.001 0.000 0.245 80 A C 1.464 179.203 177.584 0.257 0.000 1.072 80 A CA 1.455 53.568 52.037 0.126 0.000 0.761 80 A CB -0.183 18.803 19.000 -0.023 0.000 1.004 80 A HN 0.947 nan 8.150 nan 0.000 0.499 81 G N 0.062 108.953 108.800 0.152 0.000 2.176 81 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.232 81 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.232 81 G C -0.155 174.785 174.900 0.067 0.000 0.986 81 G CA 0.570 45.787 45.100 0.195 0.000 0.643 81 G HN 1.384 nan 8.290 nan 0.000 0.522 82 Y N -0.070 119.982 120.300 -0.413 0.000 2.545 82 Y HA 0.608 5.157 4.550 -0.002 0.000 0.348 82 Y C -2.046 173.645 175.900 -0.350 0.000 1.002 82 Y CA -2.051 55.649 58.100 -0.666 0.000 1.039 82 Y CB 2.103 39.599 38.460 -1.606 0.000 1.271 82 Y HN -0.065 nan 8.280 nan 0.000 0.467 83 P HA -0.111 nan 4.420 nan 0.000 0.222 83 P C 1.193 178.263 177.300 -0.383 0.000 1.147 83 P CA 1.498 64.308 63.100 -0.482 0.000 0.790 83 P CB 0.038 31.368 31.700 -0.617 0.000 0.780 84 F N 0.388 120.032 119.950 -0.510 0.000 2.333 84 F HA -0.145 4.381 4.527 -0.002 0.000 0.300 84 F C 2.279 178.088 175.800 0.016 0.000 1.083 84 F CA 1.635 59.410 58.000 -0.376 0.000 1.395 84 F CB -1.102 37.325 39.000 -0.956 0.000 1.056 84 F HN 0.013 nan 8.300 nan 0.000 0.529 85 S N -0.563 115.254 115.700 0.194 0.000 2.522 85 S HA -0.037 4.432 4.470 -0.001 0.000 0.227 85 S C 1.887 176.553 174.600 0.109 0.000 0.986 85 S CA 0.278 58.611 58.200 0.221 0.000 0.929 85 S CB -0.245 63.048 63.200 0.155 0.000 0.769 85 S HN 0.380 nan 8.310 nan 0.000 0.529 86 R N 0.650 121.160 120.500 0.017 0.000 2.105 86 R HA 0.311 4.650 4.340 -0.001 0.000 0.214 86 R C -0.448 175.848 176.300 -0.007 0.000 1.091 86 R CA 0.955 57.043 56.100 -0.020 0.000 1.007 86 R CB 0.117 30.360 30.300 -0.094 0.000 0.912 86 R HN 0.343 nan 8.270 nan 0.000 0.450 87 D N -1.264 119.118 120.400 -0.030 0.000 2.931 87 D HA 0.160 4.799 4.640 -0.001 0.000 0.215 87 D C -2.087 174.234 176.300 0.034 0.000 1.297 87 D CA -0.542 53.449 54.000 -0.015 0.000 0.892 87 D CB 1.145 41.888 40.800 -0.096 0.000 1.642 87 D HN -0.102 nan 8.370 nan 0.000 0.560 88 Y N 3.744 124.037 120.300 -0.011 0.000 2.274 88 Y HA 0.407 4.956 4.550 -0.002 0.000 0.323 88 Y C -1.632 174.327 175.900 0.099 0.000 1.171 88 Y CA -0.745 57.389 58.100 0.057 0.000 1.163 88 Y CB 0.686 39.324 38.460 0.297 0.000 1.183 88 Y HN 0.246 nan 8.280 nan 0.000 0.424 89 N N 4.818 123.395 118.700 -0.206 0.000 2.459 89 N HA 0.411 5.150 4.740 -0.001 0.000 0.288 89 N C -0.799 174.463 175.510 -0.413 0.000 1.186 89 N CA -0.859 52.025 53.050 -0.277 0.000 0.917 89 N CB 1.693 40.096 38.487 -0.140 0.000 1.219 89 N HN 0.518 nan 8.380 nan 0.000 0.525 90 K N 1.007 121.192 120.400 -0.357 0.000 2.230 90 K HA 0.235 4.554 4.320 -0.001 0.000 0.253 90 K C -1.988 174.493 176.600 -0.197 0.000 1.008 90 K CA -0.895 55.152 56.287 -0.399 0.000 0.910 90 K CB -0.081 32.169 32.500 -0.418 0.000 0.994 90 K HN 0.438 nan 8.250 nan 0.000 0.495 91 P HA 0.155 nan 4.420 nan 0.000 0.276 91 P C -0.818 176.478 177.300 -0.006 0.000 1.244 91 P CA -0.235 62.871 63.100 0.010 0.000 0.801 91 P CB 0.964 32.732 31.700 0.113 0.000 1.006 92 R N -0.210 120.314 120.500 0.039 0.000 3.212 92 R HA 0.709 5.048 4.340 -0.001 0.000 0.240 92 R C 0.412 176.804 176.300 0.153 0.000 1.470 92 R CA -1.074 55.055 56.100 0.048 0.000 1.041 92 R CB -0.467 29.801 30.300 -0.055 0.000 1.494 92 R HN 0.377 nan 8.270 nan 0.000 0.502 93 G N -0.363 108.582 108.800 0.243 0.000 2.484 93 G HA2 -0.021 3.938 3.960 -0.001 0.000 0.235 93 G HA3 -0.021 3.938 3.960 -0.001 0.000 0.235 93 G C 0.139 175.182 174.900 0.239 0.000 1.282 93 G CA -0.134 45.095 45.100 0.216 0.000 0.857 93 G HN 0.708 nan 8.290 nan 0.000 0.571 94 H N 1.607 120.705 119.070 0.047 0.000 2.431 94 H HA -0.233 4.322 4.556 -0.001 0.000 0.297 94 H C 2.721 178.001 175.328 -0.079 0.000 1.115 94 H CA 0.993 57.048 56.048 0.011 0.000 1.277 94 H CB 0.309 30.069 29.762 -0.004 0.000 1.372 94 H HN 0.588 nan 8.280 nan 0.000 0.516 95 A N 0.366 123.100 122.820 -0.143 0.000 2.121 95 A HA -0.120 4.199 4.320 -0.001 0.000 0.218 95 A C 1.283 178.593 177.584 -0.457 0.000 1.154 95 A CA 0.993 52.756 52.037 -0.456 0.000 0.679 95 A CB -0.417 18.128 19.000 -0.758 0.000 0.795 95 A HN 0.313 nan 8.150 nan 0.000 0.458 96 F N -1.115 118.853 119.950 0.030 0.000 2.664 96 F HA 0.374 4.900 4.527 -0.001 0.000 0.303 96 F C 2.197 178.054 175.800 0.094 0.000 1.092 96 F CA -0.064 57.970 58.000 0.056 0.000 1.305 96 F CB -0.219 38.804 39.000 0.039 0.000 1.054 96 F HN 0.211 nan 8.300 nan 0.000 0.565 97 A N 0.297 123.249 122.820 0.221 0.000 1.873 97 A HA -0.171 4.148 4.320 -0.001 0.000 0.218 97 A C 2.336 180.066 177.584 0.243 0.000 1.193 97 A CA 2.410 54.569 52.037 0.204 0.000 0.629 97 A CB -1.092 18.000 19.000 0.152 0.000 0.826 97 A HN 0.155 nan 8.150 nan 0.000 0.447 98 V N -0.453 119.613 119.914 0.253 0.000 2.295 98 V HA -0.232 3.887 4.120 -0.001 0.000 0.246 98 V C 2.746 179.055 176.094 0.358 0.000 1.049 98 V CA 2.488 64.997 62.300 0.348 0.000 1.024 98 V CB -1.364 30.634 31.823 0.291 0.000 0.648 98 V HN 0.622 nan 8.190 nan 0.000 0.447 99 T N -0.263 114.465 114.554 0.290 0.000 2.699 99 T HA -0.223 4.126 4.350 -0.001 0.000 0.268 99 T C 1.621 176.473 174.700 0.253 0.000 1.036 99 T CA 1.875 64.144 62.100 0.281 0.000 1.147 99 T CB -0.363 68.683 68.868 0.297 0.000 0.862 99 T HN 0.477 nan 8.240 nan 0.000 0.446 100 D N 0.153 120.690 120.400 0.228 0.000 2.194 100 D HA 0.017 4.656 4.640 -0.001 0.000 0.204 100 D C 2.149 178.510 176.300 0.102 0.000 0.964 100 D CA 0.374 54.461 54.000 0.144 0.000 0.846 100 D CB -0.484 40.389 40.800 0.121 0.000 0.962 100 D HN 0.180 nan 8.370 nan 0.000 0.490 101 V N 0.787 120.789 119.914 0.146 0.000 2.548 101 V HA -0.151 3.969 4.120 -0.001 0.000 0.249 101 V C 2.171 178.322 176.094 0.096 0.000 1.055 101 V CA 1.394 63.718 62.300 0.041 0.000 1.065 101 V CB -0.108 31.758 31.823 0.071 0.000 0.681 101 V HN 0.050 nan 8.190 nan 0.000 0.462 102 R N -0.281 120.447 120.500 0.381 0.000 2.092 102 R HA -0.091 4.248 4.340 -0.001 0.000 0.231 102 R C 2.023 178.549 176.300 0.376 0.000 1.119 102 R CA 1.836 58.295 56.100 0.598 0.000 0.970 102 R CB -0.093 30.564 30.300 0.594 0.000 0.864 102 R HN 0.602 nan 8.270 nan 0.000 0.440 103 E N -0.470 119.851 120.200 0.202 0.000 2.460 103 E HA 0.010 4.359 4.350 -0.001 0.000 0.200 103 E C 0.189 176.801 176.600 0.020 0.000 1.011 103 E CA -0.067 56.413 56.400 0.133 0.000 0.912 103 E CB 0.672 30.441 29.700 0.115 0.000 0.953 103 E HN 0.022 nan 8.360 nan 0.000 0.494 104 T N 0.704 115.223 114.554 -0.057 0.000 2.928 104 T HA 0.033 4.382 4.350 -0.001 0.000 0.305 104 T C 1.383 175.970 174.700 -0.189 0.000 1.035 104 T CA -0.162 61.854 62.100 -0.139 0.000 1.145 104 T CB 0.465 69.206 68.868 -0.212 0.000 0.963 104 T HN 0.084 nan 8.240 nan 0.000 0.545 105 L N 4.311 125.436 121.223 -0.163 0.000 2.261 105 L HA -0.101 4.239 4.340 -0.001 0.000 0.216 105 L C 2.923 179.632 176.870 -0.267 0.000 1.114 105 L CA 1.181 55.915 54.840 -0.176 0.000 0.777 105 L CB -0.445 41.539 42.059 -0.126 0.000 0.910 105 L HN 0.711 nan 8.230 nan 0.000 0.440 106 R N -0.065 120.232 120.500 -0.338 0.000 2.105 106 R HA -0.136 4.203 4.340 -0.001 0.000 0.239 106 R C 2.147 178.164 176.300 -0.473 0.000 1.135 106 R CA 1.932 57.772 56.100 -0.434 0.000 0.967 106 R CB -0.659 29.308 30.300 -0.556 0.000 0.861 106 R HN 0.508 nan 8.270 nan 0.000 0.442 107 T N -2.100 112.114 114.554 -0.566 0.000 3.100 107 T HA 0.239 4.588 4.350 -0.001 0.000 0.253 107 T C 1.147 175.508 174.700 -0.565 0.000 1.118 107 T CA 0.206 61.836 62.100 -0.783 0.000 1.058 107 T CB 0.188 68.167 68.868 -1.481 0.000 0.953 107 T HN 0.482 nan 8.240 nan 0.000 0.515 108 G N 1.470 110.016 108.800 -0.424 0.000 2.645 108 G HA2 0.115 4.074 3.960 -0.001 0.000 0.246 108 G HA3 0.115 4.074 3.960 -0.001 0.000 0.246 108 G C 0.095 174.699 174.900 -0.494 0.000 1.322 108 G CA -0.279 44.619 45.100 -0.338 0.000 0.898 108 G HN 1.366 nan 8.290 nan 0.000 0.573 109 A N 0.863 123.457 122.820 -0.377 0.000 3.165 109 A HA 0.732 5.051 4.320 -0.001 0.000 0.331 109 A C -1.929 175.545 177.584 -0.184 0.000 1.034 109 A CA -0.498 51.275 52.037 -0.440 0.000 0.906 109 A CB 0.556 19.500 19.000 -0.093 0.000 1.054 109 A HN 0.610 nan 8.150 nan 0.000 0.484 110 P HA 0.066 nan 4.420 nan 0.000 0.265 110 P C 0.450 177.886 177.300 0.226 0.000 1.193 110 P CA 0.153 63.319 63.100 0.109 0.000 0.765 110 P CB 0.863 32.720 31.700 0.262 0.000 0.823 111 K N 1.494 121.998 120.400 0.173 0.000 2.356 111 K HA 0.082 4.401 4.320 -0.001 0.000 0.195 111 K C 0.507 177.211 176.600 0.174 0.000 1.037 111 K CA 0.735 57.120 56.287 0.163 0.000 1.014 111 K CB -0.165 32.399 32.500 0.106 0.000 0.815 111 K HN 0.684 nan 8.250 nan 0.000 0.507 112 N N -2.804 116.010 118.700 0.189 0.000 3.116 112 N HA 0.215 4.955 4.740 -0.001 0.000 0.244 112 N C 0.052 175.671 175.510 0.182 0.000 1.485 112 N CA -0.149 53.008 53.050 0.178 0.000 0.884 112 N CB 0.425 38.983 38.487 0.118 0.000 1.415 112 N HN -0.211 nan 8.380 nan 0.000 0.524 113 A N -0.762 122.145 122.820 0.145 0.000 2.131 113 A HA -0.100 4.219 4.320 -0.001 0.000 0.220 113 A C 0.926 178.560 177.584 0.084 0.000 1.158 113 A CA 1.539 53.638 52.037 0.104 0.000 0.665 113 A CB -0.683 18.348 19.000 0.051 0.000 0.795 113 A HN 0.695 nan 8.150 nan 0.000 0.460 114 E N -0.260 119.989 120.200 0.083 0.000 2.481 114 E HA 0.143 4.493 4.350 -0.001 0.000 0.198 114 E C -0.080 176.562 176.600 0.072 0.000 1.027 114 E CA -0.075 56.362 56.400 0.062 0.000 0.900 114 E CB 0.242 29.973 29.700 0.051 0.000 0.993 114 E HN 0.560 nan 8.360 nan 0.000 0.482 115 D N -0.437 120.025 120.400 0.102 0.000 2.487 115 D HA 0.594 5.233 4.640 -0.001 0.000 0.262 115 D C 0.302 176.670 176.300 0.113 0.000 1.130 115 D CA 0.419 54.478 54.000 0.099 0.000 1.038 115 D CB 0.997 41.865 40.800 0.113 0.000 1.142 115 D HN 0.103 nan 8.370 nan 0.000 0.575 116 G N 0.396 109.242 108.800 0.075 0.000 2.692 116 G HA2 -0.113 3.846 3.960 -0.001 0.000 0.686 116 G HA3 -0.113 3.846 3.960 -0.001 0.000 0.686 116 G C -2.040 172.873 174.900 0.023 0.000 1.243 116 G CA -0.267 44.865 45.100 0.053 0.000 0.782 116 G HN 0.421 nan 8.290 nan 0.000 0.625 117 P HA 0.114 nan 4.420 nan 0.000 0.225 117 P C 0.881 178.160 177.300 -0.035 0.000 1.156 117 P CA 0.863 63.932 63.100 -0.052 0.000 0.787 117 P CB 0.310 31.942 31.700 -0.114 0.000 0.802 118 L N 0.652 121.855 121.223 -0.034 0.000 2.319 118 L HA 0.509 4.848 4.340 -0.001 0.000 0.267 118 L C -2.352 174.571 176.870 0.089 0.000 1.011 118 L CA -2.649 52.183 54.840 -0.013 0.000 0.818 118 L CB 2.251 44.204 42.059 -0.178 0.000 1.316 118 L HN -0.238 nan 8.230 nan 0.000 0.432 119 P HA 0.201 nan 4.420 nan 0.000 0.284 119 P C 0.339 177.688 177.300 0.081 0.000 1.292 119 P CA -0.626 62.503 63.100 0.048 0.000 0.800 119 P CB 0.935 32.604 31.700 -0.051 0.000 1.188 120 M N -0.069 119.545 119.600 0.023 0.000 2.267 120 M HA -0.120 4.359 4.480 -0.001 0.000 0.263 120 M C 1.973 178.318 176.300 0.076 0.000 1.063 120 M CA 1.697 57.031 55.300 0.057 0.000 1.090 120 M CB -1.926 30.567 32.600 -0.178 0.000 1.392 120 M HN 0.436 nan 8.290 nan 0.000 0.422 121 A N -1.131 121.655 122.820 -0.057 0.000 2.125 121 A HA -0.162 4.157 4.320 -0.001 0.000 0.219 121 A C 2.357 180.016 177.584 0.125 0.000 1.156 121 A CA 1.264 53.274 52.037 -0.045 0.000 0.671 121 A CB -1.108 17.347 19.000 -0.909 0.000 0.794 121 A HN 0.580 nan 8.150 nan 0.000 0.459 122 C N -2.629 116.759 119.300 0.147 0.000 2.437 122 C HA -0.093 4.366 4.460 -0.001 0.000 0.283 122 C C 2.031 177.125 174.990 0.174 0.000 1.424 122 C CA 0.126 59.223 59.018 0.132 0.000 1.782 122 C CB -1.907 25.749 27.740 -0.141 0.000 1.833 122 C HN 0.864 nan 8.230 nan 0.000 0.532 123 W N 0.494 122.021 121.300 0.380 0.000 2.770 123 W HA -0.036 4.624 4.660 -0.001 0.000 0.256 123 W C 2.481 179.158 176.519 0.262 0.000 1.291 123 W CA 0.290 57.839 57.345 0.340 0.000 1.396 123 W CB -0.343 29.298 29.460 0.302 0.000 1.114 123 W HN 0.134 nan 8.180 nan 0.000 0.637 124 S N -0.416 115.584 115.700 0.499 0.000 2.383 124 S HA -0.196 4.273 4.470 -0.001 0.000 0.229 124 S C 1.080 175.837 174.600 0.261 0.000 1.030 124 S CA 1.041 59.483 58.200 0.404 0.000 1.002 124 S CB -0.552 62.896 63.200 0.413 0.000 0.829 124 S HN 0.250 nan 8.310 nan 0.000 0.467 125 C N 1.849 121.270 119.300 0.201 0.000 2.395 125 C HA 0.437 4.896 4.460 -0.001 0.000 0.315 125 C C 1.333 176.377 174.990 0.088 0.000 1.399 125 C CA -0.796 58.285 59.018 0.105 0.000 1.788 125 C CB -0.943 26.815 27.740 0.030 0.000 2.564 125 C HN 0.370 nan 8.230 nan 0.000 0.552 126 K N 0.375 120.873 120.400 0.164 0.000 2.502 126 K HA 0.207 4.526 4.320 -0.001 0.000 0.211 126 K C 0.279 176.976 176.600 0.161 0.000 1.259 126 K CA 0.429 56.827 56.287 0.186 0.000 0.983 126 K CB 0.900 33.594 32.500 0.324 0.000 1.054 126 K HN 0.353 nan 8.250 nan 0.000 0.572 127 S N 0.931 116.705 115.700 0.123 0.000 2.556 127 S HA 0.273 4.742 4.470 -0.001 0.000 0.280 127 S C -2.645 171.961 174.600 0.010 0.000 1.141 127 S CA -0.893 57.357 58.200 0.082 0.000 0.883 127 S CB 1.805 65.052 63.200 0.078 0.000 1.103 127 S HN -0.186 nan 8.310 nan 0.000 0.453 128 P HA 0.038 nan 4.420 nan 0.000 0.230 128 P C 0.601 177.845 177.300 -0.093 0.000 1.158 128 P CA 0.686 63.755 63.100 -0.050 0.000 0.769 128 P CB 0.024 31.713 31.700 -0.018 0.000 0.807 129 D N -0.152 120.190 120.400 -0.096 0.000 2.219 129 D HA -0.077 4.562 4.640 -0.001 0.000 0.205 129 D C 1.981 178.154 176.300 -0.212 0.000 0.970 129 D CA 0.747 54.657 54.000 -0.150 0.000 0.851 129 D CB -0.186 40.505 40.800 -0.181 0.000 0.943 129 D HN 0.037 nan 8.370 nan 0.000 0.488 130 V N 1.551 121.333 119.914 -0.219 0.000 2.332 130 V HA -0.261 3.858 4.120 -0.001 0.000 0.248 130 V C 2.573 178.394 176.094 -0.456 0.000 1.055 130 V CA 1.858 63.922 62.300 -0.392 0.000 1.038 130 V CB -0.620 31.028 31.823 -0.292 0.000 0.651 130 V HN 0.177 nan 8.190 nan 0.000 0.450 131 A N -0.192 122.451 122.820 -0.294 0.000 1.873 131 A HA -0.221 4.098 4.320 -0.001 0.000 0.215 131 A C 2.389 179.834 177.584 -0.231 0.000 1.186 131 A CA 1.816 53.693 52.037 -0.267 0.000 0.616 131 A CB -0.584 18.291 19.000 -0.208 0.000 0.823 131 A HN 0.464 nan 8.150 nan 0.000 0.442 132 R N -0.327 120.059 120.500 -0.189 0.000 2.112 132 R HA -0.175 4.164 4.340 -0.001 0.000 0.242 132 R C 1.985 178.185 176.300 -0.167 0.000 1.137 132 R CA 2.048 58.055 56.100 -0.155 0.000 0.944 132 R CB -0.444 29.777 30.300 -0.131 0.000 0.857 132 R HN 0.540 nan 8.270 nan 0.000 0.435 133 L N 0.113 121.211 121.223 -0.208 0.000 2.072 133 L HA -0.133 4.206 4.340 -0.001 0.000 0.205 133 L C 2.504 179.267 176.870 -0.178 0.000 1.079 133 L CA 0.962 55.701 54.840 -0.168 0.000 0.752 133 L CB -0.298 41.689 42.059 -0.119 0.000 0.906 133 L HN 0.302 nan 8.230 nan 0.000 0.436 134 I N -0.302 120.081 120.570 -0.312 0.000 2.335 134 I HA -0.344 3.825 4.170 -0.001 0.000 0.251 134 I C 2.684 178.706 176.117 -0.159 0.000 1.129 134 I CA 1.376 62.519 61.300 -0.261 0.000 1.402 134 I CB -0.149 37.643 38.000 -0.347 0.000 1.069 134 I HN 0.435 nan 8.210 nan 0.000 0.424 135 Q N 0.933 120.640 119.800 -0.155 0.000 2.137 135 Q HA -0.205 4.134 4.340 -0.001 0.000 0.198 135 Q C 2.263 178.210 176.000 -0.088 0.000 0.960 135 Q CA 1.163 56.897 55.803 -0.115 0.000 0.847 135 Q CB 0.160 28.828 28.738 -0.116 0.000 0.915 135 Q HN 0.353 nan 8.270 nan 0.000 0.448 136 K N -0.118 120.229 120.400 -0.088 0.000 2.031 136 K HA -0.117 4.202 4.320 -0.001 0.000 0.205 136 K C 0.807 177.375 176.600 -0.054 0.000 1.049 136 K CA 1.614 57.860 56.287 -0.068 0.000 0.939 136 K CB 0.259 32.716 32.500 -0.072 0.000 0.717 136 K HN 0.198 nan 8.250 nan 0.000 0.438 137 D N -0.433 119.938 120.400 -0.048 0.000 2.379 137 D HA 0.124 4.763 4.640 -0.001 0.000 0.208 137 D C 0.507 176.795 176.300 -0.020 0.000 1.065 137 D CA 0.740 54.724 54.000 -0.028 0.000 0.848 137 D CB 0.829 41.624 40.800 -0.008 0.000 0.949 137 D HN 0.443 nan 8.370 nan 0.000 0.509 138 G N 1.789 110.569 108.800 -0.034 0.000 2.733 138 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.686 138 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.686 138 G C 0.510 175.406 174.900 -0.006 0.000 1.373 138 G CA -0.060 45.025 45.100 -0.025 0.000 0.838 138 G HN 0.122 nan 8.290 nan 0.000 0.588 139 E N -0.421 119.779 120.200 0.000 0.000 2.051 139 E HA -0.160 4.190 4.350 -0.001 0.000 0.192 139 E C 1.872 178.537 176.600 0.109 0.000 0.991 139 E CA 1.587 58.001 56.400 0.023 0.000 0.799 139 E CB -0.034 29.719 29.700 0.089 0.000 0.748 139 E HN 0.541 nan 8.360 nan 0.000 0.449 140 D N -0.553 119.924 120.400 0.128 0.000 2.117 140 D HA -0.120 4.519 4.640 -0.001 0.000 0.197 140 D C 1.815 178.191 176.300 0.126 0.000 0.987 140 D CA 1.280 55.375 54.000 0.157 0.000 0.829 140 D CB -0.615 40.239 40.800 0.089 0.000 0.961 140 D HN 0.350 nan 8.370 nan 0.000 0.460 141 G N -0.120 108.720 108.800 0.067 0.000 2.421 141 G HA2 -0.307 3.653 3.960 -0.001 0.000 0.216 141 G HA3 -0.307 3.653 3.960 -0.001 0.000 0.216 141 G C 1.621 176.558 174.900 0.061 0.000 1.171 141 G CA 0.849 45.977 45.100 0.046 0.000 0.775 141 G HN 0.377 nan 8.290 nan 0.000 0.543 142 Y N 0.458 120.705 120.300 -0.089 0.000 2.145 142 Y HA -0.064 4.485 4.550 -0.002 0.000 0.286 142 Y C 2.286 178.129 175.900 -0.096 0.000 1.145 142 Y CA 1.553 59.554 58.100 -0.165 0.000 1.148 142 Y CB -0.262 38.005 38.460 -0.321 0.000 0.981 142 Y HN 0.119 nan 8.280 nan 0.000 0.507 143 F N -0.040 119.744 119.950 -0.276 0.000 2.293 143 F HA -0.027 4.499 4.527 -0.001 0.000 0.300 143 F C 1.189 176.849 175.800 -0.233 0.000 1.086 143 F CA 1.056 58.824 58.000 -0.385 0.000 1.375 143 F CB -1.306 37.581 39.000 -0.189 0.000 1.045 143 F HN 0.121 nan 8.300 nan 0.000 0.516 144 H N 0.111 119.174 119.070 -0.011 0.000 2.928 144 H HA 0.411 4.966 4.556 -0.001 0.000 0.338 144 H C 0.708 176.015 175.328 -0.035 0.000 1.047 144 H CA 0.669 56.710 56.048 -0.012 0.000 1.435 144 H CB -0.092 29.669 29.762 -0.003 0.000 1.428 144 H HN 0.383 nan 8.280 nan 0.000 0.590 145 G N 3.476 111.952 108.800 -0.540 0.000 2.660 145 G HA2 -0.160 3.799 3.960 -0.001 0.000 0.247 145 G HA3 -0.160 3.799 3.960 -0.001 0.000 0.247 145 G C -1.058 173.767 174.900 -0.125 0.000 1.328 145 G CA -0.572 44.336 45.100 -0.319 0.000 0.884 145 G HN 0.662 nan 8.290 nan 0.000 0.531 146 K N -0.627 119.750 120.400 -0.038 0.000 2.185 146 K HA 0.251 4.571 4.320 -0.001 0.000 0.271 146 K C 1.049 177.732 176.600 0.139 0.000 1.013 146 K CA -0.187 56.136 56.287 0.060 0.000 0.943 146 K CB 1.029 33.583 32.500 0.091 0.000 0.998 146 K HN 0.676 nan 8.250 nan 0.000 0.468 147 W N 3.267 124.561 121.300 -0.011 0.000 2.290 147 W HA -0.357 4.303 4.660 -0.001 0.000 0.311 147 W C 1.686 178.330 176.519 0.210 0.000 1.238 147 W CA 3.025 60.364 57.345 -0.011 0.000 1.255 147 W CB -0.235 29.094 29.460 -0.218 0.000 1.145 147 W HN 0.743 nan 8.180 nan 0.000 0.506 148 A N 0.385 123.304 122.820 0.165 0.000 1.978 148 A HA -0.237 4.082 4.320 -0.001 0.000 0.220 148 A C 2.084 179.584 177.584 -0.139 0.000 1.170 148 A CA 1.941 54.007 52.037 0.049 0.000 0.636 148 A CB -1.026 18.159 19.000 0.309 0.000 0.810 148 A HN 0.482 nan 8.150 nan 0.000 0.448 149 R N -0.537 119.927 120.500 -0.060 0.000 2.103 149 R HA -0.152 4.187 4.340 -0.001 0.000 0.242 149 R C 2.070 178.209 176.300 -0.268 0.000 1.142 149 R CA 1.654 57.684 56.100 -0.116 0.000 0.960 149 R CB -0.675 29.595 30.300 -0.050 0.000 0.858 149 R HN 0.456 nan 8.270 nan 0.000 0.439 150 G N -0.994 107.662 108.800 -0.240 0.000 2.776 150 G HA2 -0.097 3.863 3.960 -0.001 0.000 0.209 150 G HA3 -0.097 3.863 3.960 -0.001 0.000 0.209 150 G C 1.250 175.564 174.900 -0.977 0.000 1.145 150 G CA 0.468 45.244 45.100 -0.539 0.000 0.791 150 G HN 0.506 nan 8.290 nan 0.000 0.530 151 G N 2.028 110.112 108.800 -1.193 0.000 2.553 151 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.218 151 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.218 151 G C 0.170 174.239 174.900 -1.385 0.000 1.195 151 G CA 1.203 44.989 45.100 -2.191 0.000 0.779 151 G HN 0.480 nan 8.290 nan 0.000 0.577 152 P HA 0.183 nan 4.420 nan 0.000 0.255 152 P C 0.515 177.594 177.300 -0.367 0.000 1.301 152 P CA 0.606 63.431 63.100 -0.459 0.000 0.817 152 P CB 0.720 32.245 31.700 -0.291 0.000 1.259 153 E N -0.515 119.384 120.200 -0.502 0.000 2.391 153 E HA 0.162 4.511 4.350 -0.001 0.000 0.206 153 E C 0.648 176.981 176.600 -0.445 0.000 0.851 153 E CA 0.310 56.469 56.400 -0.401 0.000 1.059 153 E CB 0.616 30.088 29.700 -0.379 0.000 1.065 153 E HN 0.218 nan 8.360 nan 0.000 0.512 154 I N 3.224 123.368 120.570 -0.709 0.000 2.313 154 I HA 0.077 4.246 4.170 -0.001 0.000 0.286 154 I C 1.039 176.874 176.117 -0.470 0.000 1.091 154 I CA -0.065 60.812 61.300 -0.704 0.000 1.216 154 I CB 0.542 37.735 38.000 -1.344 0.000 1.434 154 I HN -0.165 nan 8.210 nan 0.000 0.487 155 V N 1.212 120.995 119.914 -0.218 0.000 3.426 155 V HA 0.359 4.478 4.120 -0.001 0.000 0.279 155 V C 0.657 176.758 176.094 0.011 0.000 1.544 155 V CA -0.204 62.053 62.300 -0.071 0.000 1.017 155 V CB 0.075 31.864 31.823 -0.055 0.000 0.821 155 V HN 0.494 nan 8.190 nan 0.000 0.432 156 N N 2.921 121.625 118.700 0.008 0.000 2.498 156 N HA 0.342 5.081 4.740 -0.001 0.000 0.287 156 N C -0.711 174.873 175.510 0.123 0.000 1.097 156 N CA -0.307 52.789 53.050 0.078 0.000 0.973 156 N CB 0.943 39.475 38.487 0.074 0.000 1.153 156 N HN 0.296 nan 8.380 nan 0.000 0.472 157 N N 1.124 119.932 118.700 0.180 0.000 2.407 157 N HA -0.016 4.723 4.740 -0.001 0.000 0.250 157 N C 0.336 176.006 175.510 0.266 0.000 1.236 157 N CA -0.086 53.080 53.050 0.193 0.000 0.879 157 N CB 0.544 39.117 38.487 0.142 0.000 1.088 157 N HN 0.493 nan 8.380 nan 0.000 0.450 158 L N 1.146 122.483 121.223 0.191 0.000 2.747 158 L HA -0.026 4.314 4.340 -0.001 0.000 0.286 158 L C 0.953 178.078 176.870 0.424 0.000 1.216 158 L CA 0.669 55.615 54.840 0.177 0.000 0.930 158 L CB -0.501 41.577 42.059 0.031 0.000 1.216 158 L HN 0.741 nan 8.230 nan 0.000 0.486 159 G N 2.254 111.233 108.800 0.299 0.000 2.677 159 G HA2 0.175 4.135 3.960 -0.001 0.000 0.283 159 G HA3 0.175 4.135 3.960 -0.001 0.000 0.283 159 G C 0.525 175.405 174.900 -0.032 0.000 1.221 159 G CA 0.163 45.412 45.100 0.248 0.000 0.851 159 G HN 0.634 nan 8.290 nan 0.000 0.504 160 C N 0.933 120.091 119.300 -0.237 0.000 2.413 160 C HA 0.146 4.606 4.460 -0.001 0.000 0.276 160 C C 3.376 178.238 174.990 -0.214 0.000 1.236 160 C CA 1.803 60.676 59.018 -0.242 0.000 1.735 160 C CB -1.441 25.988 27.740 -0.519 0.000 2.031 160 C HN 0.831 nan 8.230 nan 0.000 0.474 161 A N 0.615 123.316 122.820 -0.198 0.000 2.172 161 A HA -0.138 4.181 4.320 -0.001 0.000 0.216 161 A C 1.681 179.161 177.584 -0.173 0.000 1.154 161 A CA 1.613 53.535 52.037 -0.193 0.000 0.701 161 A CB -0.484 18.444 19.000 -0.119 0.000 0.789 161 A HN 0.615 nan 8.150 nan 0.000 0.465 162 D N -0.774 119.546 120.400 -0.133 0.000 2.178 162 D HA -0.073 4.566 4.640 -0.001 0.000 0.202 162 D C 1.442 177.625 176.300 -0.194 0.000 0.974 162 D CA 1.447 55.363 54.000 -0.140 0.000 0.841 162 D CB -0.063 40.685 40.800 -0.086 0.000 0.953 162 D HN 0.519 nan 8.370 nan 0.000 0.478 163 C N -0.657 118.503 119.300 -0.233 0.000 3.403 163 C HA 0.203 4.662 4.460 -0.001 0.000 0.317 163 C C 0.583 175.280 174.990 -0.489 0.000 1.346 163 C CA -0.441 58.367 59.018 -0.350 0.000 1.743 163 C CB 0.022 27.529 27.740 -0.388 0.000 2.308 163 C HN 0.230 nan 8.230 nan 0.000 0.675 164 H N 1.394 120.300 119.070 -0.273 0.000 2.572 164 H HA 0.241 4.796 4.556 -0.001 0.000 0.359 164 H C -0.681 174.372 175.328 -0.459 0.000 1.134 164 H CA -0.199 55.615 56.048 -0.390 0.000 1.187 164 H CB 0.973 30.335 29.762 -0.666 0.000 1.597 164 H HN 0.012 nan 8.280 nan 0.000 0.524 165 N N 1.919 120.472 118.700 -0.245 0.000 2.819 165 N HA -0.068 4.671 4.740 -0.001 0.000 0.284 165 N C 1.044 176.318 175.510 -0.395 0.000 1.196 165 N CA 0.055 52.955 53.050 -0.249 0.000 1.114 165 N CB 0.107 38.519 38.487 -0.125 0.000 1.437 165 N HN 0.653 nan 8.380 nan 0.000 0.518 166 T N -1.277 112.928 114.554 -0.583 0.000 2.946 166 T HA -0.137 4.212 4.350 -0.001 0.000 0.271 166 T C 1.639 176.265 174.700 -0.124 0.000 1.104 166 T CA 0.983 62.665 62.100 -0.696 0.000 1.114 166 T CB -0.194 68.304 68.868 -0.616 0.000 0.867 166 T HN 0.313 nan 8.240 nan 0.000 0.513 167 A N 1.308 124.080 122.820 -0.080 0.000 2.014 167 A HA 0.235 4.554 4.320 -0.001 0.000 0.218 167 A C 1.668 179.274 177.584 0.036 0.000 1.163 167 A CA 0.674 52.714 52.037 0.006 0.000 0.652 167 A CB -0.716 18.273 19.000 -0.019 0.000 0.808 167 A HN 0.558 nan 8.150 nan 0.000 0.449 168 S N 0.435 116.149 115.700 0.024 0.000 2.546 168 S HA 0.192 4.661 4.470 -0.001 0.000 0.290 168 S C -1.318 173.354 174.600 0.119 0.000 1.290 168 S CA -0.882 57.355 58.200 0.062 0.000 1.069 168 S CB 0.672 63.908 63.200 0.061 0.000 0.846 168 S HN 0.197 nan 8.310 nan 0.000 0.495 169 P HA -0.037 nan 4.420 nan 0.000 0.222 169 P C 1.003 178.361 177.300 0.096 0.000 1.147 169 P CA 0.727 63.878 63.100 0.086 0.000 0.790 169 P CB 0.132 31.862 31.700 0.050 0.000 0.780 170 E N -1.274 118.988 120.200 0.103 0.000 2.208 170 E HA -0.117 4.232 4.350 -0.001 0.000 0.193 170 E C 1.769 178.448 176.600 0.132 0.000 0.988 170 E CA 0.634 57.091 56.400 0.095 0.000 0.828 170 E CB -0.878 28.872 29.700 0.083 0.000 0.763 170 E HN 0.356 nan 8.360 nan 0.000 0.478 171 F N 1.825 121.783 119.950 0.013 0.000 2.134 171 F HA -0.199 4.327 4.527 -0.002 0.000 0.299 171 F C 2.266 178.130 175.800 0.107 0.000 1.097 171 F CA 1.429 59.421 58.000 -0.013 0.000 1.264 171 F CB 0.023 38.979 39.000 -0.074 0.000 1.001 171 F HN 0.006 nan 8.300 nan 0.000 0.479 172 A N 0.136 123.023 122.820 0.111 0.000 1.972 172 A HA -0.209 4.110 4.320 -0.001 0.000 0.219 172 A C 2.057 179.609 177.584 -0.054 0.000 1.169 172 A CA 1.682 53.734 52.037 0.024 0.000 0.635 172 A CB -0.618 18.418 19.000 0.061 0.000 0.810 172 A HN 0.472 nan 8.150 nan 0.000 0.446 173 K N -1.537 118.852 120.400 -0.018 0.000 2.486 173 K HA 0.170 4.489 4.320 -0.001 0.000 0.194 173 K C 1.022 177.599 176.600 -0.039 0.000 1.033 173 K CA 0.506 56.775 56.287 -0.030 0.000 1.004 173 K CB -0.080 32.418 32.500 -0.003 0.000 0.798 173 K HN 0.681 nan 8.250 nan 0.000 0.495 174 G N 1.614 110.381 108.800 -0.055 0.000 2.163 174 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.213 174 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.213 174 G C -0.416 174.452 174.900 -0.053 0.000 0.991 174 G CA -0.438 44.626 45.100 -0.060 0.000 0.653 174 G HN 0.192 nan 8.290 nan 0.000 0.518 175 K N 0.713 121.100 120.400 -0.022 0.000 2.143 175 K HA 0.421 4.740 4.320 -0.001 0.000 0.272 175 K C -1.400 175.266 176.600 0.110 0.000 1.001 175 K CA -1.609 54.703 56.287 0.042 0.000 0.915 175 K CB 2.244 34.779 32.500 0.059 0.000 1.047 175 K HN -0.046 nan 8.250 nan 0.000 0.458 176 P HA -0.178 nan 4.420 nan 0.000 0.215 176 P C -0.576 176.959 177.300 0.390 0.000 1.157 176 P CA 1.073 64.359 63.100 0.310 0.000 0.863 176 P CB 0.180 32.044 31.700 0.273 0.000 0.787 177 E N -0.897 119.435 120.200 0.221 0.000 2.252 177 E HA -0.173 4.177 4.350 -0.001 0.000 0.218 177 E C -0.037 176.648 176.600 0.141 0.000 1.253 177 E CA 0.376 56.870 56.400 0.157 0.000 0.705 177 E CB -2.201 27.583 29.700 0.139 0.000 1.172 177 E HN 0.418 nan 8.360 nan 0.000 0.369 178 L N -0.199 121.110 121.223 0.143 0.000 2.499 178 L HA 0.146 4.486 4.340 -0.001 0.000 0.281 178 L C 1.140 178.075 176.870 0.108 0.000 1.234 178 L CA 1.057 55.945 54.840 0.080 0.000 0.839 178 L CB 0.458 42.598 42.059 0.134 0.000 1.104 178 L HN 0.150 nan 8.230 nan 0.000 0.500 179 T N 2.376 116.863 114.554 -0.113 0.000 2.853 179 T HA 0.446 4.795 4.350 -0.001 0.000 0.311 179 T C -0.970 173.336 174.700 -0.656 0.000 1.307 179 T CA -0.672 61.211 62.100 -0.362 0.000 1.019 179 T CB 1.002 69.726 68.868 -0.240 0.000 1.264 179 T HN 0.334 nan 8.240 nan 0.000 0.497 180 L N 3.837 124.485 121.223 -0.958 0.000 2.261 180 L HA 0.352 4.691 4.340 -0.001 0.000 0.289 180 L C 1.448 178.039 176.870 -0.465 0.000 1.059 180 L CA -0.476 53.944 54.840 -0.700 0.000 0.816 180 L CB 1.375 42.978 42.059 -0.759 0.000 1.191 180 L HN 0.862 nan 8.230 nan 0.000 0.431 181 S N 1.896 117.368 115.700 -0.380 0.000 2.575 181 S HA 0.161 4.630 4.470 -0.001 0.000 0.215 181 S C 0.715 175.106 174.600 -0.348 0.000 0.966 181 S CA -0.373 57.637 58.200 -0.317 0.000 0.911 181 S CB 0.119 63.159 63.200 -0.267 0.000 0.780 181 S HN 0.475 nan 8.310 nan 0.000 0.514 182 R N 1.811 122.047 120.500 -0.441 0.000 2.272 182 R HA 0.395 4.734 4.340 -0.001 0.000 0.323 182 R C -2.494 173.375 176.300 -0.718 0.000 1.002 182 R CA -2.460 53.247 56.100 -0.655 0.000 0.900 182 R CB 0.649 30.435 30.300 -0.857 0.000 1.151 182 R HN 0.122 nan 8.270 nan 0.000 0.507 183 P HA -0.163 nan 4.420 nan 0.000 0.216 183 P C 0.945 178.063 177.300 -0.304 0.000 1.150 183 P CA 1.339 64.256 63.100 -0.304 0.000 0.837 183 P CB -0.065 31.553 31.700 -0.136 0.000 0.786 184 Y N -1.470 118.717 120.300 -0.188 0.000 2.421 184 Y HA 0.113 4.662 4.550 -0.001 0.000 0.292 184 Y C 2.220 177.736 175.900 -0.640 0.000 1.136 184 Y CA 0.632 58.533 58.100 -0.332 0.000 1.255 184 Y CB -1.770 36.525 38.460 -0.275 0.000 0.991 184 Y HN -0.142 nan 8.280 nan 0.000 0.552 185 A N 1.260 123.589 122.820 -0.818 0.000 1.930 185 A HA 0.140 4.459 4.320 -0.001 0.000 0.215 185 A C 2.460 179.821 177.584 -0.373 0.000 1.176 185 A CA 1.240 52.878 52.037 -0.665 0.000 0.632 185 A CB -1.174 17.589 19.000 -0.394 0.000 0.819 185 A HN 0.554 nan 8.150 nan 0.000 0.445 186 A N 0.266 122.893 122.820 -0.321 0.000 1.902 186 A HA -0.164 4.155 4.320 -0.001 0.000 0.217 186 A C 2.241 179.767 177.584 -0.096 0.000 1.181 186 A CA 1.493 53.428 52.037 -0.171 0.000 0.623 186 A CB -0.474 18.417 19.000 -0.182 0.000 0.818 186 A HN 0.538 nan 8.150 nan 0.000 0.443 187 R N -0.499 119.920 120.500 -0.135 0.000 2.081 187 R HA -0.089 4.250 4.340 -0.001 0.000 0.235 187 R C 2.488 178.756 176.300 -0.053 0.000 1.131 187 R CA 1.227 57.282 56.100 -0.076 0.000 0.960 187 R CB -0.524 29.728 30.300 -0.081 0.000 0.856 187 R HN 0.509 nan 8.270 nan 0.000 0.436 188 A N 1.190 123.902 122.820 -0.179 0.000 1.902 188 A HA -0.158 4.162 4.320 -0.001 0.000 0.217 188 A C 2.157 179.890 177.584 0.248 0.000 1.181 188 A CA 1.294 53.277 52.037 -0.090 0.000 0.623 188 A CB -0.297 18.334 19.000 -0.617 0.000 0.818 188 A HN 0.107 nan 8.150 nan 0.000 0.443 189 M N -0.600 119.105 119.600 0.174 0.000 2.117 189 M HA -0.138 4.341 4.480 -0.001 0.000 0.262 189 M C 1.898 178.326 176.300 0.213 0.000 1.065 189 M CA 1.550 57.010 55.300 0.267 0.000 1.114 189 M CB -1.489 31.236 32.600 0.208 0.000 1.361 189 M HN 0.543 nan 8.290 nan 0.000 0.408 190 E N 0.281 120.565 120.200 0.140 0.000 2.085 190 E HA -0.141 4.208 4.350 -0.001 0.000 0.194 190 E C 2.002 178.683 176.600 0.135 0.000 0.994 190 E CA 1.455 57.925 56.400 0.116 0.000 0.801 190 E CB -0.122 29.622 29.700 0.074 0.000 0.743 190 E HN 0.519 nan 8.360 nan 0.000 0.453 191 A N 1.107 124.024 122.820 0.162 0.000 2.076 191 A HA -0.146 4.173 4.320 -0.001 0.000 0.220 191 A C 2.036 179.741 177.584 0.202 0.000 1.160 191 A CA 1.217 53.364 52.037 0.182 0.000 0.653 191 A CB -0.748 18.380 19.000 0.214 0.000 0.801 191 A HN 0.469 nan 8.150 nan 0.000 0.455 192 I N -5.357 115.352 120.570 0.232 0.000 3.941 192 I HA 0.526 4.695 4.170 -0.001 0.000 0.335 192 I C 0.925 177.120 176.117 0.130 0.000 1.402 192 I CA 0.351 61.755 61.300 0.173 0.000 1.112 192 I CB -0.150 37.946 38.000 0.159 0.000 1.043 192 I HN 0.276 nan 8.210 nan 0.000 0.395 193 G N 2.437 111.312 108.800 0.126 0.000 2.212 193 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.255 193 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.255 193 G C 0.027 174.987 174.900 0.099 0.000 1.062 193 G CA 0.139 45.296 45.100 0.095 0.000 0.815 193 G HN 0.598 nan 8.290 nan 0.000 0.497 194 K N 0.423 120.899 120.400 0.127 0.000 3.350 194 K HA 0.241 4.560 4.320 -0.001 0.000 0.181 194 K C -2.580 174.100 176.600 0.134 0.000 1.064 194 K CA -1.480 54.885 56.287 0.129 0.000 0.839 194 K CB 1.945 34.547 32.500 0.170 0.000 0.819 194 K HN 0.195 nan 8.250 nan 0.000 0.523 195 P HA -0.146 nan 4.420 nan 0.000 0.261 195 P C 0.431 177.811 177.300 0.134 0.000 1.173 195 P CA 0.260 63.431 63.100 0.118 0.000 0.760 195 P CB 0.432 32.181 31.700 0.083 0.000 0.783 196 F N 4.481 124.445 119.950 0.025 0.000 2.095 196 F HA -0.240 4.286 4.527 -0.002 0.000 0.298 196 F C 2.108 177.913 175.800 0.009 0.000 1.104 196 F CA 1.963 59.973 58.000 0.016 0.000 1.232 196 F CB -0.183 38.809 39.000 -0.014 0.000 0.987 196 F HN 0.349 nan 8.300 nan 0.000 0.475 197 E N 0.518 120.824 120.200 0.178 0.000 2.472 197 E HA -0.202 4.148 4.350 -0.001 0.000 0.200 197 E C 1.438 178.018 176.600 -0.033 0.000 1.046 197 E CA 1.123 57.568 56.400 0.074 0.000 0.871 197 E CB -0.529 29.243 29.700 0.121 0.000 0.806 197 E HN 0.463 nan 8.360 nan 0.000 0.533 198 K N 0.234 120.612 120.400 -0.037 0.000 2.353 198 K HA 0.292 4.611 4.320 -0.001 0.000 0.195 198 K C 0.583 177.144 176.600 -0.064 0.000 1.031 198 K CA 0.336 56.603 56.287 -0.034 0.000 1.079 198 K CB 0.933 33.436 32.500 0.004 0.000 0.857 198 K HN 0.136 nan 8.250 nan 0.000 0.535 199 A N 0.942 123.683 122.820 -0.131 0.000 2.351 199 A HA 0.544 4.863 4.320 -0.001 0.000 0.257 199 A C 0.614 178.109 177.584 -0.148 0.000 1.087 199 A CA -0.200 51.763 52.037 -0.123 0.000 0.798 199 A CB 0.240 19.152 19.000 -0.147 0.000 1.033 199 A HN 0.264 nan 8.150 nan 0.000 0.488 200 G N -0.657 108.102 108.800 -0.068 0.000 2.651 200 G HA2 0.307 4.266 3.960 -0.001 0.000 0.260 200 G HA3 0.307 4.266 3.960 -0.001 0.000 0.260 200 G C 0.931 175.751 174.900 -0.134 0.000 1.216 200 G CA 0.067 45.132 45.100 -0.058 0.000 0.913 200 G HN 0.967 nan 8.290 nan 0.000 0.535 201 R N -0.499 119.884 120.500 -0.196 0.000 2.133 201 R HA -0.162 4.177 4.340 -0.001 0.000 0.247 201 R C 1.841 177.877 176.300 -0.439 0.000 1.151 201 R CA 1.932 57.792 56.100 -0.400 0.000 0.971 201 R CB -0.296 29.627 30.300 -0.628 0.000 0.866 201 R HN 0.536 nan 8.270 nan 0.000 0.447 202 F N 0.115 120.062 119.950 -0.006 0.000 2.387 202 F HA 0.078 4.604 4.527 -0.001 0.000 0.294 202 F C 1.843 177.675 175.800 0.054 0.000 1.093 202 F CA 0.591 58.606 58.000 0.024 0.000 1.420 202 F CB -0.118 38.903 39.000 0.035 0.000 1.086 202 F HN 0.008 nan 8.300 nan 0.000 0.531 203 D N 0.019 120.533 120.400 0.190 0.000 2.144 203 D HA -0.154 4.485 4.640 -0.001 0.000 0.200 203 D C 2.123 178.489 176.300 0.111 0.000 0.978 203 D CA 1.110 55.217 54.000 0.178 0.000 0.833 203 D CB -0.295 40.586 40.800 0.134 0.000 0.961 203 D HN 0.296 nan 8.370 nan 0.000 0.470 204 Q N 0.136 119.902 119.800 -0.057 0.000 2.096 204 Q HA -0.200 4.140 4.340 -0.001 0.000 0.204 204 Q C 2.187 178.246 176.000 0.099 0.000 0.982 204 Q CA 1.035 56.768 55.803 -0.117 0.000 0.850 204 Q CB -0.145 28.339 28.738 -0.424 0.000 0.901 204 Q HN 0.473 nan 8.270 nan 0.000 0.422 205 Q N 0.043 119.865 119.800 0.036 0.000 2.062 205 Q HA -0.185 4.155 4.340 -0.001 0.000 0.209 205 Q C 2.200 178.220 176.000 0.033 0.000 0.996 205 Q CA 1.798 57.622 55.803 0.035 0.000 0.859 205 Q CB -0.155 28.610 28.738 0.044 0.000 0.920 205 Q HN 0.237 nan 8.270 nan 0.000 0.415 206 S N 0.194 115.913 115.700 0.031 0.000 2.436 206 S HA -0.008 4.461 4.470 -0.001 0.000 0.228 206 S C 1.825 176.529 174.600 0.174 0.000 1.014 206 S CA 0.652 58.806 58.200 -0.078 0.000 0.950 206 S CB -0.036 62.881 63.200 -0.473 0.000 0.784 206 S HN 0.284 nan 8.310 nan 0.000 0.504 207 M N 1.174 120.935 119.600 0.268 0.000 2.213 207 M HA -0.091 4.388 4.480 -0.001 0.000 0.263 207 M C 2.243 178.628 176.300 0.142 0.000 1.062 207 M CA 1.136 56.581 55.300 0.242 0.000 1.105 207 M CB -0.560 32.259 32.600 0.365 0.000 1.385 207 M HN 0.390 nan 8.290 nan 0.000 0.417 208 V N -2.950 117.039 119.914 0.125 0.000 2.626 208 V HA -0.188 3.931 4.120 -0.001 0.000 0.252 208 V C 1.972 178.077 176.094 0.019 0.000 1.067 208 V CA 1.536 63.843 62.300 0.011 0.000 1.081 208 V CB -1.356 30.440 31.823 -0.045 0.000 0.686 208 V HN 0.533 nan 8.190 nan 0.000 0.468 209 C N 1.796 121.126 119.300 0.051 0.000 2.457 209 C HA 0.182 4.641 4.460 -0.001 0.000 0.278 209 C C 2.818 177.916 174.990 0.180 0.000 1.309 209 C CA 0.686 59.762 59.018 0.096 0.000 1.735 209 C CB -1.818 25.912 27.740 -0.018 0.000 1.992 209 C HN 0.682 nan 8.230 nan 0.000 0.493 210 G N -0.144 108.755 108.800 0.164 0.000 2.882 210 G HA2 -0.078 3.882 3.960 -0.001 0.000 0.206 210 G HA3 -0.078 3.882 3.960 -0.001 0.000 0.206 210 G C 1.453 176.440 174.900 0.145 0.000 1.155 210 G CA 0.058 45.246 45.100 0.146 0.000 0.800 210 G HN 0.713 nan 8.290 nan 0.000 0.524 211 Q N -1.009 118.861 119.800 0.116 0.000 2.311 211 Q HA 0.008 4.347 4.340 -0.001 0.000 0.203 211 Q C 1.911 178.037 176.000 0.210 0.000 0.954 211 Q CA 1.002 56.889 55.803 0.140 0.000 0.885 211 Q CB 0.149 28.868 28.738 -0.031 0.000 0.963 211 Q HN 0.587 nan 8.270 nan 0.000 0.471 212 C N -1.797 117.558 119.300 0.091 0.000 3.276 212 C HA 0.144 4.603 4.460 -0.001 0.000 0.512 212 C C 0.972 175.876 174.990 -0.144 0.000 1.376 212 C CA -0.458 58.539 59.018 -0.034 0.000 2.319 212 C CB -0.074 27.573 27.740 -0.155 0.000 3.330 212 C HN 0.412 nan 8.230 nan 0.000 0.596 213 H N 2.164 121.257 119.070 0.038 0.000 2.768 213 H HA 0.411 4.966 4.556 -0.001 0.000 0.219 213 H C -0.048 175.416 175.328 0.226 0.000 1.898 213 H CA 0.769 56.869 56.048 0.086 0.000 1.313 213 H CB -0.203 29.602 29.762 0.071 0.000 1.701 213 H HN 0.446 nan 8.280 nan 0.000 0.534 214 V N -1.155 118.936 119.914 0.296 0.000 3.188 214 V HA 0.391 4.510 4.120 -0.001 0.000 0.305 214 V C -0.250 175.986 176.094 0.236 0.000 1.232 214 V CA -1.378 61.054 62.300 0.219 0.000 1.043 214 V CB 2.766 34.410 31.823 -0.299 0.000 1.068 214 V HN 0.200 nan 8.190 nan 0.000 0.439 215 E N 1.927 122.256 120.200 0.215 0.000 2.354 215 E HA 0.585 4.934 4.350 -0.001 0.000 0.269 215 E C -0.912 175.781 176.600 0.155 0.000 1.036 215 E CA 0.215 56.711 56.400 0.161 0.000 0.876 215 E CB 0.869 30.722 29.700 0.255 0.000 1.009 215 E HN 1.108 nan 8.360 nan 0.000 0.416 216 Y N 1.420 121.783 120.300 0.104 0.000 2.670 216 Y HA 0.650 5.199 4.550 -0.001 0.000 0.334 216 Y C -1.617 174.464 175.900 0.303 0.000 1.185 216 Y CA -1.438 56.767 58.100 0.175 0.000 1.053 216 Y CB 0.717 39.261 38.460 0.140 0.000 1.298 216 Y HN 0.569 nan 8.280 nan 0.000 0.459 217 Y N -0.928 119.481 120.300 0.181 0.000 2.677 217 Y HA 0.813 5.362 4.550 -0.001 0.000 0.334 217 Y C -2.206 173.922 175.900 0.380 0.000 1.154 217 Y CA -2.688 55.436 58.100 0.041 0.000 1.070 217 Y CB 1.083 39.512 38.460 -0.052 0.000 1.294 217 Y HN 0.485 nan 8.280 nan 0.000 0.475 218 F N 1.945 121.983 119.950 0.147 0.000 2.405 218 F HA 0.362 4.888 4.527 -0.001 0.000 0.355 218 F C -0.145 175.598 175.800 -0.094 0.000 1.121 218 F CA -1.148 56.829 58.000 -0.038 0.000 1.112 218 F CB 0.970 40.030 39.000 0.099 0.000 1.126 218 F HN 0.552 nan 8.300 nan 0.000 0.481 219 D N 1.613 121.917 120.400 -0.160 0.000 2.193 219 D HA 0.548 5.187 4.640 -0.001 0.000 0.244 219 D C 0.277 176.563 176.300 -0.024 0.000 1.064 219 D CA 0.528 54.460 54.000 -0.113 0.000 0.845 219 D CB 1.510 42.127 40.800 -0.304 0.000 1.148 219 D HN 0.859 nan 8.370 nan 0.000 0.464 220 G N 3.442 112.295 108.800 0.088 0.000 2.781 220 G HA2 -0.192 3.767 3.960 -0.001 0.000 0.683 220 G HA3 -0.192 3.767 3.960 -0.001 0.000 0.683 220 G C 0.675 175.619 174.900 0.074 0.000 1.390 220 G CA -0.013 45.126 45.100 0.066 0.000 0.850 220 G HN 0.612 nan 8.290 nan 0.000 0.557 221 K N 0.183 120.624 120.400 0.069 0.000 2.486 221 K HA 0.013 4.332 4.320 -0.001 0.000 0.194 221 K C 1.350 177.971 176.600 0.036 0.000 1.033 221 K CA 1.350 57.676 56.287 0.066 0.000 1.004 221 K CB -0.011 32.528 32.500 0.066 0.000 0.798 221 K HN 0.303 nan 8.250 nan 0.000 0.495 222 N N 1.656 120.368 118.700 0.020 0.000 2.398 222 N HA 0.019 4.758 4.740 -0.001 0.000 0.188 222 N C -0.727 174.702 175.510 -0.134 0.000 1.122 222 N CA 0.152 53.196 53.050 -0.011 0.000 0.866 222 N CB 0.005 38.527 38.487 0.058 0.000 0.970 222 N HN 0.185 nan 8.380 nan 0.000 0.462 223 K N -0.700 119.613 120.400 -0.145 0.000 3.419 223 K HA -0.199 4.120 4.320 -0.001 0.000 0.272 223 K C -0.740 175.404 176.600 -0.759 0.000 0.973 223 K CA 0.411 56.529 56.287 -0.282 0.000 0.749 223 K CB -1.868 30.501 32.500 -0.219 0.000 1.403 223 K HN 0.229 nan 8.250 nan 0.000 0.456 224 A N 0.700 123.045 122.820 -0.792 0.000 2.327 224 A HA 0.453 4.773 4.320 -0.001 0.000 0.283 224 A C 0.668 177.578 177.584 -1.123 0.000 1.127 224 A CA -0.615 50.494 52.037 -1.547 0.000 0.810 224 A CB 0.823 19.264 19.000 -0.931 0.000 1.066 224 A HN 0.204 nan 8.150 nan 0.000 0.492 225 V N 2.599 121.735 119.914 -1.296 0.000 2.493 225 V HA 0.142 4.261 4.120 -0.001 0.000 0.292 225 V C 0.528 176.324 176.094 -0.496 0.000 1.016 225 V CA 0.687 62.609 62.300 -0.630 0.000 1.097 225 V CB 0.071 31.386 31.823 -0.846 0.000 0.947 225 V HN 0.885 nan 8.190 nan 0.000 0.479 226 K N 5.834 126.042 120.400 -0.320 0.000 2.443 226 K HA 0.509 4.828 4.320 -0.001 0.000 0.252 226 K C -0.952 175.667 176.600 0.032 0.000 0.933 226 K CA -0.627 55.484 56.287 -0.294 0.000 0.792 226 K CB 1.363 33.574 32.500 -0.482 0.000 1.185 226 K HN 0.486 nan 8.250 nan 0.000 0.425 227 F N 4.779 124.563 119.950 -0.276 0.000 2.438 227 F HA 0.246 4.772 4.527 -0.001 0.000 0.356 227 F C -1.389 174.182 175.800 -0.383 0.000 1.099 227 F CA -2.371 55.352 58.000 -0.461 0.000 1.185 227 F CB 1.061 39.297 39.000 -1.274 0.000 1.115 227 F HN 0.348 nan 8.300 nan 0.000 0.526 228 P HA 0.005 nan 4.420 nan 0.000 0.218 228 P C -0.198 176.906 177.300 -0.327 0.000 1.793 228 P CA 0.065 62.761 63.100 -0.673 0.000 0.941 228 P CB -0.273 30.877 31.700 -0.918 0.000 1.919 229 W N 0.225 121.372 121.300 -0.255 0.000 3.107 229 W HA 0.099 4.758 4.660 -0.001 0.000 0.293 229 W C 1.073 177.589 176.519 -0.006 0.000 1.239 229 W CA -0.110 57.207 57.345 -0.047 0.000 1.653 229 W CB -0.610 28.916 29.460 0.110 0.000 1.068 229 W HN 0.116 nan 8.180 nan 0.000 0.615 230 D N 0.129 120.653 120.400 0.207 0.000 2.203 230 D HA -0.180 4.459 4.640 -0.001 0.000 0.199 230 D C 1.041 177.460 176.300 0.199 0.000 0.997 230 D CA 1.622 55.764 54.000 0.236 0.000 0.863 230 D CB -0.198 40.790 40.800 0.314 0.000 0.928 230 D HN 0.139 nan 8.370 nan 0.000 0.458 231 D N -0.538 119.980 120.400 0.197 0.000 2.363 231 D HA 0.341 4.980 4.640 -0.001 0.000 0.214 231 D C 1.003 177.362 176.300 0.098 0.000 1.093 231 D CA 0.436 54.523 54.000 0.145 0.000 0.837 231 D CB 0.947 41.845 40.800 0.162 0.000 0.948 231 D HN 0.210 nan 8.370 nan 0.000 0.507 232 G N 0.550 109.403 108.800 0.088 0.000 2.423 232 G HA2 -0.163 3.796 3.960 -0.001 0.000 0.684 232 G HA3 -0.163 3.796 3.960 -0.001 0.000 0.684 232 G C 0.217 175.104 174.900 -0.021 0.000 1.309 232 G CA -0.539 44.575 45.100 0.024 0.000 0.950 232 G HN 0.036 nan 8.290 nan 0.000 0.587 233 M N -0.161 119.370 119.600 -0.116 0.000 2.371 233 M HA 0.188 4.668 4.480 -0.001 0.000 0.246 233 M C 1.185 177.461 176.300 -0.041 0.000 1.103 233 M CA 0.315 55.501 55.300 -0.190 0.000 1.010 233 M CB 0.182 32.536 32.600 -0.410 0.000 1.457 233 M HN 0.386 nan 8.290 nan 0.000 0.486 234 K N 0.424 120.823 120.400 -0.002 0.000 2.219 234 K HA 0.064 4.383 4.320 -0.001 0.000 0.258 234 K C 1.047 177.713 176.600 0.110 0.000 1.008 234 K CA -0.290 56.017 56.287 0.033 0.000 0.928 234 K CB 1.591 34.103 32.500 0.020 0.000 0.983 234 K HN -0.155 nan 8.250 nan 0.000 0.484 235 V N 2.112 122.087 119.914 0.102 0.000 2.392 235 V HA -0.278 3.841 4.120 -0.001 0.000 0.249 235 V C 1.344 177.617 176.094 0.298 0.000 1.059 235 V CA 2.073 64.486 62.300 0.188 0.000 1.051 235 V CB -0.274 31.576 31.823 0.046 0.000 0.658 235 V HN 0.745 nan 8.190 nan 0.000 0.455 236 E N 0.598 120.900 120.200 0.170 0.000 2.077 236 E HA -0.164 4.185 4.350 -0.001 0.000 0.193 236 E C 2.063 178.748 176.600 0.141 0.000 0.989 236 E CA 1.628 58.112 56.400 0.140 0.000 0.800 236 E CB -0.371 29.373 29.700 0.074 0.000 0.746 236 E HN 0.648 nan 8.360 nan 0.000 0.452 237 N N 0.157 118.935 118.700 0.129 0.000 2.069 237 N HA -0.147 4.592 4.740 -0.001 0.000 0.191 237 N C 1.745 177.345 175.510 0.151 0.000 1.031 237 N CA 1.316 54.436 53.050 0.118 0.000 0.852 237 N CB -0.232 38.309 38.487 0.091 0.000 1.018 237 N HN 0.242 nan 8.380 nan 0.000 0.423 238 M N 0.573 120.300 119.600 0.212 0.000 2.254 238 M HA -0.074 4.405 4.480 -0.001 0.000 0.265 238 M C 2.104 178.489 176.300 0.142 0.000 1.066 238 M CA 0.991 56.411 55.300 0.200 0.000 1.123 238 M CB -0.150 32.740 32.600 0.484 0.000 1.388 238 M HN 0.193 nan 8.290 nan 0.000 0.425 239 E N 0.720 121.056 120.200 0.226 0.000 2.072 239 E HA -0.258 4.091 4.350 -0.001 0.000 0.191 239 E C 2.064 178.679 176.600 0.025 0.000 0.985 239 E CA 1.220 57.634 56.400 0.025 0.000 0.801 239 E CB -0.020 29.780 29.700 0.167 0.000 0.750 239 E HN 0.512 nan 8.360 nan 0.000 0.452 240 Q N -0.458 119.377 119.800 0.060 0.000 2.084 240 Q HA -0.243 4.096 4.340 -0.001 0.000 0.202 240 Q C 2.058 178.079 176.000 0.035 0.000 0.978 240 Q CA 1.676 57.502 55.803 0.038 0.000 0.844 240 Q CB -0.309 28.458 28.738 0.047 0.000 0.898 240 Q HN 0.501 nan 8.270 nan 0.000 0.426 241 Y N -0.259 119.982 120.300 -0.098 0.000 2.181 241 Y HA -0.293 4.256 4.550 -0.001 0.000 0.288 241 Y C 1.513 177.280 175.900 -0.222 0.000 1.146 241 Y CA 1.899 59.892 58.100 -0.178 0.000 1.164 241 Y CB -0.233 38.065 38.460 -0.270 0.000 0.982 241 Y HN 0.175 nan 8.280 nan 0.000 0.515 242 Y N 0.387 120.696 120.300 0.016 0.000 2.337 242 Y HA -0.138 4.411 4.550 -0.001 0.000 0.293 242 Y C 2.156 177.978 175.900 -0.131 0.000 1.123 242 Y CA 1.327 59.349 58.100 -0.129 0.000 1.201 242 Y CB -0.514 37.793 38.460 -0.255 0.000 1.011 242 Y HN 0.197 nan 8.280 nan 0.000 0.545 243 D N -0.186 120.242 120.400 0.048 0.000 2.183 243 D HA -0.106 4.533 4.640 -0.001 0.000 0.203 243 D C 1.878 178.165 176.300 -0.021 0.000 0.969 243 D CA 0.948 54.962 54.000 0.023 0.000 0.842 243 D CB -0.105 40.734 40.800 0.065 0.000 0.957 243 D HN 0.290 nan 8.370 nan 0.000 0.484 244 K N 0.617 120.977 120.400 -0.066 0.000 2.103 244 K HA -0.076 4.244 4.320 -0.001 0.000 0.207 244 K C 1.962 178.502 176.600 -0.101 0.000 1.048 244 K CA 0.852 57.084 56.287 -0.092 0.000 0.930 244 K CB -0.092 32.329 32.500 -0.131 0.000 0.716 244 K HN 0.342 nan 8.250 nan 0.000 0.444 245 I N -2.531 117.960 120.570 -0.131 0.000 3.861 245 I HA 0.297 4.466 4.170 -0.001 0.000 0.329 245 I C 0.190 176.313 176.117 0.010 0.000 1.321 245 I CA -0.179 61.078 61.300 -0.071 0.000 1.126 245 I CB -0.109 37.825 38.000 -0.110 0.000 1.018 245 I HN -0.075 nan 8.210 nan 0.000 0.407 246 A N 1.479 124.298 122.820 -0.002 0.000 2.596 246 A HA -0.289 4.030 4.320 -0.001 0.000 0.300 246 A C 0.148 177.736 177.584 0.007 0.000 1.495 246 A CA 0.786 52.816 52.037 -0.012 0.000 0.769 246 A CB -2.675 16.307 19.000 -0.031 0.000 1.047 246 A HN 0.716 nan 8.150 nan 0.000 0.436 247 F N 0.585 120.473 119.950 -0.104 0.000 2.389 247 F HA 0.612 5.138 4.527 -0.002 0.000 0.337 247 F C 0.613 176.282 175.800 -0.218 0.000 1.112 247 F CA 0.477 58.402 58.000 -0.124 0.000 1.192 247 F CB 1.269 40.212 39.000 -0.095 0.000 1.185 247 F HN 0.210 nan 8.300 nan 0.000 0.552 248 S N 4.105 119.123 115.700 -1.138 0.000 2.549 248 S HA 0.235 4.704 4.470 -0.001 0.000 0.280 248 S C -0.033 173.880 174.600 -1.143 0.000 1.109 248 S CA -0.736 56.911 58.200 -0.923 0.000 0.905 248 S CB 1.798 64.652 63.200 -0.578 0.000 1.081 248 S HN 0.715 nan 8.310 nan 0.000 0.477 249 D N 0.479 120.508 120.400 -0.618 0.000 2.216 249 D HA 0.134 4.773 4.640 -0.001 0.000 0.208 249 D C 0.280 176.559 176.300 -0.035 0.000 0.960 249 D CA 0.918 54.766 54.000 -0.254 0.000 0.861 249 D CB 0.437 41.179 40.800 -0.096 0.000 0.985 249 D HN 0.669 nan 8.370 nan 0.000 0.493 250 W N -0.557 120.475 121.300 -0.447 0.000 2.895 250 W HA 0.381 5.040 4.660 -0.002 0.000 0.377 250 W C -1.856 174.523 176.519 -0.232 0.000 1.191 250 W CA -0.754 56.431 57.345 -0.268 0.000 1.179 250 W CB 0.573 29.912 29.460 -0.202 0.000 1.469 250 W HN -0.487 nan 8.180 nan 0.000 0.577 251 T N 2.506 116.857 114.554 -0.338 0.000 2.770 251 T HA 0.224 4.573 4.350 -0.001 0.000 0.283 251 T C -0.634 173.837 174.700 -0.381 0.000 0.988 251 T CA -0.477 61.359 62.100 -0.440 0.000 0.957 251 T CB 0.665 69.430 68.868 -0.171 0.000 0.930 251 T HN 0.489 nan 8.240 nan 0.000 0.443 252 N N 1.808 120.194 118.700 -0.524 0.000 2.447 252 N HA 0.014 4.753 4.740 -0.001 0.000 0.263 252 N C 1.483 176.963 175.510 -0.051 0.000 1.226 252 N CA -0.115 52.844 53.050 -0.152 0.000 0.906 252 N CB 0.613 38.972 38.487 -0.213 0.000 1.060 252 N HN 0.556 nan 8.380 nan 0.000 0.468 253 S N 3.132 118.855 115.700 0.038 0.000 2.489 253 S HA -0.044 4.425 4.470 -0.001 0.000 0.228 253 S C 1.494 176.066 174.600 -0.047 0.000 0.995 253 S CA 0.350 58.555 58.200 0.010 0.000 0.934 253 S CB -0.131 63.099 63.200 0.050 0.000 0.771 253 S HN 0.569 nan 8.310 nan 0.000 0.522 254 L N 1.762 122.915 121.223 -0.116 0.000 2.102 254 L HA 0.085 4.424 4.340 -0.001 0.000 0.202 254 L C 2.719 179.540 176.870 -0.082 0.000 1.076 254 L CA 1.298 56.042 54.840 -0.161 0.000 0.761 254 L CB -0.360 41.463 42.059 -0.393 0.000 0.921 254 L HN 0.529 nan 8.230 nan 0.000 0.444 255 S N -2.771 112.912 115.700 -0.029 0.000 2.539 255 S HA 0.107 4.577 4.470 -0.001 0.000 0.221 255 S C 0.881 175.460 174.600 -0.035 0.000 0.987 255 S CA -0.281 57.926 58.200 0.011 0.000 0.929 255 S CB 0.445 63.720 63.200 0.125 0.000 0.832 255 S HN 0.143 nan 8.310 nan 0.000 0.492 256 K N 1.197 121.562 120.400 -0.058 0.000 3.349 256 K HA -0.111 4.208 4.320 -0.001 0.000 0.310 256 K C -0.354 176.166 176.600 -0.133 0.000 1.267 256 K CA 1.205 57.441 56.287 -0.086 0.000 0.920 256 K CB -2.858 29.602 32.500 -0.067 0.000 1.240 256 K HN 0.644 nan 8.250 nan 0.000 0.453 257 T N 2.363 116.829 114.554 -0.146 0.000 2.851 257 T HA 0.301 4.651 4.350 -0.001 0.000 0.298 257 T C -2.473 172.023 174.700 -0.340 0.000 0.977 257 T CA -1.137 60.839 62.100 -0.207 0.000 1.126 257 T CB 1.109 69.877 68.868 -0.167 0.000 0.916 257 T HN -0.082 nan 8.240 nan 0.000 0.529 258 P HA 0.205 nan 4.420 nan 0.000 0.274 258 P C -0.348 176.640 177.300 -0.520 0.000 1.291 258 P CA -0.241 62.603 63.100 -0.427 0.000 0.815 258 P CB 0.276 31.783 31.700 -0.321 0.000 0.897 259 M N 3.157 122.279 119.600 -0.798 0.000 2.471 259 M HA 0.430 4.910 4.480 -0.001 0.000 0.309 259 M C 0.184 176.112 176.300 -0.619 0.000 1.186 259 M CA -0.770 54.040 55.300 -0.817 0.000 1.008 259 M CB 0.636 32.314 32.600 -1.536 0.000 1.551 259 M HN 0.152 nan 8.290 nan 0.000 0.477 260 L N 1.281 122.314 121.223 -0.317 0.000 2.325 260 L HA 0.521 4.860 4.340 -0.001 0.000 0.278 260 L C -0.224 176.752 176.870 0.176 0.000 1.023 260 L CA -0.846 53.888 54.840 -0.177 0.000 0.811 260 L CB 1.537 43.400 42.059 -0.327 0.000 1.249 260 L HN 0.549 nan 8.230 nan 0.000 0.431 261 K N 2.169 122.639 120.400 0.116 0.000 2.265 261 K HA 0.682 5.002 4.320 -0.001 0.000 0.267 261 K C -0.757 175.859 176.600 0.026 0.000 0.994 261 K CA -0.204 56.097 56.287 0.024 0.000 0.860 261 K CB 1.675 34.021 32.500 -0.257 0.000 1.099 261 K HN 0.612 nan 8.250 nan 0.000 0.448 262 A N 3.848 126.640 122.820 -0.046 0.000 2.304 262 A HA 0.544 4.863 4.320 -0.001 0.000 0.301 262 A C -0.980 176.390 177.584 -0.358 0.000 1.132 262 A CA -0.457 51.482 52.037 -0.164 0.000 0.819 262 A CB 0.654 19.416 19.000 -0.397 0.000 1.094 262 A HN 0.705 nan 8.150 nan 0.000 0.492 263 Q N 0.757 120.331 119.800 -0.377 0.000 2.321 263 Q HA 0.444 4.783 4.340 -0.001 0.000 0.270 263 Q C -0.951 174.719 176.000 -0.551 0.000 1.032 263 Q CA -0.459 54.968 55.803 -0.626 0.000 0.784 263 Q CB 1.256 29.527 28.738 -0.778 0.000 1.264 263 Q HN 0.922 nan 8.270 nan 0.000 0.448 264 H N -0.006 119.106 119.070 0.070 0.000 1.799 264 H HA -0.154 4.401 4.556 -0.002 0.000 0.315 264 H C -2.207 173.222 175.328 0.169 0.000 0.805 264 H CA -0.037 56.090 56.048 0.132 0.000 1.047 264 H CB -1.099 28.791 29.762 0.214 0.000 1.526 264 H HN 0.381 nan 8.280 nan 0.000 0.272 265 P HA 0.084 nan 4.420 nan 0.000 0.212 265 P C 0.205 177.672 177.300 0.278 0.000 1.816 265 P CA -0.236 63.012 63.100 0.246 0.000 0.944 265 P CB 0.579 32.360 31.700 0.134 0.000 1.896 266 E N -0.266 120.135 120.200 0.335 0.000 2.051 266 E HA -0.207 4.142 4.350 -0.001 0.000 0.192 266 E C 1.563 178.324 176.600 0.268 0.000 0.991 266 E CA 1.470 58.033 56.400 0.272 0.000 0.799 266 E CB -0.833 28.988 29.700 0.201 0.000 0.748 266 E HN 0.312 nan 8.360 nan 0.000 0.449 267 Y N 1.395 121.842 120.300 0.246 0.000 2.165 267 Y HA -0.251 4.298 4.550 -0.001 0.000 0.286 267 Y C 1.810 177.879 175.900 0.282 0.000 1.155 267 Y CA 1.892 60.174 58.100 0.303 0.000 1.164 267 Y CB 0.088 38.770 38.460 0.370 0.000 0.978 267 Y HN 0.017 nan 8.280 nan 0.000 0.513 268 E N -0.933 119.444 120.200 0.295 0.000 2.047 268 E HA -0.163 4.186 4.350 -0.001 0.000 0.191 268 E C 2.316 178.928 176.600 0.020 0.000 0.987 268 E CA 2.245 58.689 56.400 0.074 0.000 0.799 268 E CB -0.523 29.233 29.700 0.093 0.000 0.752 268 E HN 0.615 nan 8.360 nan 0.000 0.449 269 T N -1.833 112.777 114.554 0.094 0.000 2.851 269 T HA -0.163 4.186 4.350 -0.001 0.000 0.262 269 T C 1.739 176.478 174.700 0.066 0.000 1.043 269 T CA 0.726 62.868 62.100 0.071 0.000 1.140 269 T CB -0.767 68.171 68.868 0.117 0.000 0.872 269 T HN 0.402 nan 8.240 nan 0.000 0.446 270 W N 2.645 123.885 121.300 -0.099 0.000 2.318 270 W HA -0.206 4.453 4.660 -0.002 0.000 0.313 270 W C 2.050 178.459 176.519 -0.182 0.000 1.221 270 W CA 2.178 59.418 57.345 -0.175 0.000 1.266 270 W CB -0.904 28.364 29.460 -0.318 0.000 1.150 270 W HN 0.200 nan 8.180 nan 0.000 0.496 271 T N 0.741 115.020 114.554 -0.459 0.000 2.759 271 T HA -0.213 4.136 4.350 -0.001 0.000 0.269 271 T C 1.878 176.284 174.700 -0.491 0.000 1.042 271 T CA 2.116 63.786 62.100 -0.717 0.000 1.140 271 T CB -0.814 67.788 68.868 -0.443 0.000 0.864 271 T HN 0.311 nan 8.240 nan 0.000 0.455 272 A N 0.926 123.572 122.820 -0.290 0.000 2.067 272 A HA 0.440 4.759 4.320 -0.001 0.000 0.217 272 A C 1.507 178.987 177.584 -0.173 0.000 1.156 272 A CA 0.791 52.714 52.037 -0.191 0.000 0.683 272 A CB -0.618 18.317 19.000 -0.108 0.000 0.808 272 A HN 0.501 nan 8.150 nan 0.000 0.455 273 G N -1.411 107.277 108.800 -0.188 0.000 2.557 273 G HA2 0.401 4.361 3.960 -0.001 0.000 0.292 273 G HA3 0.401 4.361 3.960 -0.001 0.000 0.292 273 G C 0.683 175.481 174.900 -0.171 0.000 1.237 273 G CA -0.198 44.831 45.100 -0.118 0.000 0.978 273 G HN 0.065 nan 8.290 nan 0.000 0.498 274 I N -0.927 119.570 120.570 -0.122 0.000 2.439 274 I HA -0.008 4.162 4.170 -0.001 0.000 0.251 274 I C 2.391 178.380 176.117 -0.214 0.000 1.139 274 I CA 1.398 62.593 61.300 -0.175 0.000 1.438 274 I CB -0.437 37.453 38.000 -0.184 0.000 1.085 274 I HN 0.615 nan 8.210 nan 0.000 0.427 275 H N -0.575 118.442 119.070 -0.089 0.000 2.326 275 H HA -0.036 4.519 4.556 -0.002 0.000 0.301 275 H C 2.254 177.467 175.328 -0.192 0.000 1.081 275 H CA 1.632 57.650 56.048 -0.050 0.000 1.334 275 H CB -0.695 29.119 29.762 0.087 0.000 1.385 275 H HN 0.386 nan 8.280 nan 0.000 0.504 276 G N 0.841 109.372 108.800 -0.448 0.000 2.446 276 G HA2 -0.295 3.664 3.960 -0.001 0.000 0.217 276 G HA3 -0.295 3.664 3.960 -0.001 0.000 0.217 276 G C 1.459 176.012 174.900 -0.578 0.000 1.168 276 G CA 0.957 45.403 45.100 -1.089 0.000 0.771 276 G HN 0.321 nan 8.290 nan 0.000 0.551 277 K N 0.361 120.527 120.400 -0.391 0.000 2.113 277 K HA -0.078 4.241 4.320 -0.001 0.000 0.208 277 K C 1.552 178.047 176.600 -0.175 0.000 1.047 277 K CA 1.205 57.341 56.287 -0.251 0.000 0.928 277 K CB -0.110 32.276 32.500 -0.190 0.000 0.716 277 K HN 0.231 nan 8.250 nan 0.000 0.446 278 N N 1.382 119.994 118.700 -0.147 0.000 2.322 278 N HA -0.032 4.707 4.740 -0.001 0.000 0.216 278 N C -0.551 174.934 175.510 -0.042 0.000 1.144 278 N CA 0.021 53.018 53.050 -0.087 0.000 0.830 278 N CB -0.009 38.430 38.487 -0.081 0.000 1.034 278 N HN 0.260 nan 8.380 nan 0.000 0.484 279 N N 0.917 119.590 118.700 -0.044 0.000 2.701 279 N HA -0.189 4.550 4.740 -0.001 0.000 0.257 279 N C -0.905 174.692 175.510 0.146 0.000 0.969 279 N CA -0.148 52.945 53.050 0.071 0.000 0.786 279 N CB -0.441 38.088 38.487 0.069 0.000 0.917 279 N HN -0.055 nan 8.380 nan 0.000 0.541 280 V N 1.787 121.820 119.914 0.199 0.000 2.427 280 V HA 0.124 4.243 4.120 -0.001 0.000 0.268 280 V C 1.196 177.550 176.094 0.433 0.000 1.046 280 V CA -0.079 62.368 62.300 0.245 0.000 0.970 280 V CB 1.043 33.029 31.823 0.273 0.000 1.001 280 V HN 0.366 nan 8.190 nan 0.000 0.476 281 T N 1.605 116.306 114.554 0.245 0.000 2.874 281 T HA 0.121 4.470 4.350 -0.001 0.000 0.281 281 T C 1.386 176.006 174.700 -0.133 0.000 0.994 281 T CA -0.389 61.773 62.100 0.103 0.000 1.015 281 T CB 1.072 70.006 68.868 0.110 0.000 1.028 281 T HN 0.628 nan 8.240 nan 0.000 0.523 282 C N 0.833 119.867 119.300 -0.443 0.000 2.403 282 C HA -0.051 4.409 4.460 -0.001 0.000 0.277 282 C C 2.653 177.591 174.990 -0.086 0.000 1.248 282 C CA 0.072 58.890 59.018 -0.332 0.000 1.762 282 C CB -1.711 25.780 27.740 -0.414 0.000 2.014 282 C HN 0.855 nan 8.230 nan 0.000 0.486 283 I N 1.264 121.793 120.570 -0.069 0.000 2.286 283 I HA -0.119 4.050 4.170 -0.001 0.000 0.245 283 I C 2.100 178.211 176.117 -0.011 0.000 1.104 283 I CA 1.558 62.848 61.300 -0.016 0.000 1.397 283 I CB -0.702 37.306 38.000 0.014 0.000 1.072 283 I HN 0.235 nan 8.210 nan 0.000 0.417 284 D N -0.135 120.262 120.400 -0.005 0.000 2.172 284 D HA -0.214 4.425 4.640 -0.001 0.000 0.196 284 D C 2.207 178.453 176.300 -0.091 0.000 0.999 284 D CA 1.555 55.537 54.000 -0.029 0.000 0.856 284 D CB -0.161 40.631 40.800 -0.013 0.000 0.934 284 D HN 0.376 nan 8.370 nan 0.000 0.453 285 C N -1.139 118.086 119.300 -0.126 0.000 2.487 285 C HA 0.098 4.557 4.460 -0.001 0.000 0.311 285 C C 2.212 177.020 174.990 -0.305 0.000 1.367 285 C CA -0.185 58.675 59.018 -0.263 0.000 1.865 285 C CB -0.498 27.017 27.740 -0.375 0.000 2.277 285 C HN 0.443 nan 8.230 nan 0.000 0.521 286 H N -0.770 118.228 119.070 -0.120 0.000 2.592 286 H HA 0.282 4.837 4.556 -0.001 0.000 0.265 286 H C 0.507 175.783 175.328 -0.087 0.000 0.955 286 H CA 0.775 56.760 56.048 -0.104 0.000 1.175 286 H CB 0.272 29.962 29.762 -0.120 0.000 1.433 286 H HN 0.419 nan 8.280 nan 0.000 0.537 287 M N 1.823 121.430 119.600 0.011 0.000 3.269 287 M HA 0.226 4.705 4.480 -0.001 0.000 0.340 287 M C -2.759 173.522 176.300 -0.031 0.000 1.662 287 M CA -1.525 53.764 55.300 -0.019 0.000 0.547 287 M CB 2.383 34.952 32.600 -0.051 0.000 1.449 287 M HN -0.135 nan 8.290 nan 0.000 0.459 288 P HA 0.128 nan 4.420 nan 0.000 0.274 288 P C -0.782 176.471 177.300 -0.078 0.000 1.237 288 P CA -0.189 62.875 63.100 -0.061 0.000 0.793 288 P CB 0.715 32.367 31.700 -0.080 0.000 0.977 289 K N 1.017 121.378 120.400 -0.066 0.000 2.379 289 K HA 0.284 4.604 4.320 -0.001 0.000 0.284 289 K C 0.332 176.839 176.600 -0.155 0.000 1.044 289 K CA -0.129 56.102 56.287 -0.093 0.000 0.974 289 K CB 0.343 32.827 32.500 -0.028 0.000 0.962 289 K HN 0.364 nan 8.250 nan 0.000 0.474 290 V N -0.204 119.524 119.914 -0.311 0.000 3.155 290 V HA 0.453 4.572 4.120 -0.001 0.000 0.313 290 V C -0.552 175.396 176.094 -0.243 0.000 1.162 290 V CA -1.210 60.919 62.300 -0.285 0.000 1.048 290 V CB 1.893 33.526 31.823 -0.318 0.000 1.092 290 V HN 0.625 nan 8.190 nan 0.000 0.447 291 Q N 2.000 121.765 119.800 -0.059 0.000 2.271 291 Q HA 0.388 4.728 4.340 -0.001 0.000 0.258 291 Q C -0.049 176.088 176.000 0.229 0.000 0.936 291 Q CA -0.392 55.463 55.803 0.087 0.000 0.909 291 Q CB 1.726 30.503 28.738 0.066 0.000 1.253 291 Q HN 0.979 nan 8.270 nan 0.000 0.440 292 N N 0.257 119.173 118.700 0.361 0.000 2.328 292 N HA 0.225 4.964 4.740 -0.001 0.000 0.277 292 N C 0.724 176.320 175.510 0.143 0.000 1.286 292 N CA 0.006 53.228 53.050 0.286 0.000 0.949 292 N CB 0.501 39.083 38.487 0.157 0.000 1.136 292 N HN 0.497 nan 8.380 nan 0.000 0.550 293 A N -0.370 122.507 122.820 0.096 0.000 2.015 293 A HA -0.140 4.179 4.320 -0.001 0.000 0.219 293 A C 1.601 179.217 177.584 0.053 0.000 1.163 293 A CA 1.097 53.174 52.037 0.066 0.000 0.646 293 A CB -0.591 18.438 19.000 0.049 0.000 0.806 293 A HN 0.815 nan 8.150 nan 0.000 0.448 294 E N -1.452 118.778 120.200 0.050 0.000 2.437 294 E HA 0.273 4.622 4.350 -0.001 0.000 0.189 294 E C 1.108 177.736 176.600 0.046 0.000 1.054 294 E CA 0.247 56.670 56.400 0.039 0.000 0.874 294 E CB -0.061 29.654 29.700 0.026 0.000 1.011 294 E HN 0.720 nan 8.360 nan 0.000 0.474 295 G N 2.497 111.335 108.800 0.063 0.000 2.199 295 G HA2 -0.330 3.629 3.960 -0.001 0.000 0.254 295 G HA3 -0.330 3.629 3.960 -0.001 0.000 0.254 295 G C 0.408 175.354 174.900 0.077 0.000 0.982 295 G CA 0.192 45.330 45.100 0.063 0.000 0.632 295 G HN 0.247 nan 8.290 nan 0.000 0.529 296 K N 0.977 121.432 120.400 0.091 0.000 2.416 296 K HA 0.450 4.769 4.320 -0.001 0.000 0.283 296 K C 0.616 177.324 176.600 0.180 0.000 1.037 296 K CA -0.503 55.850 56.287 0.110 0.000 0.995 296 K CB 0.096 32.650 32.500 0.091 0.000 0.938 296 K HN 0.275 nan 8.250 nan 0.000 0.475 297 L N 5.940 127.247 121.223 0.140 0.000 2.380 297 L HA 0.192 4.531 4.340 -0.001 0.000 0.273 297 L C -0.323 176.683 176.870 0.227 0.000 1.138 297 L CA -0.197 54.718 54.840 0.126 0.000 0.832 297 L CB 0.147 42.246 42.059 0.066 0.000 1.124 297 L HN 0.665 nan 8.230 nan 0.000 0.454 298 Y N -0.226 120.113 120.300 0.065 0.000 2.638 298 Y HA 0.454 5.003 4.550 -0.001 0.000 0.335 298 Y C -0.547 175.421 175.900 0.114 0.000 1.155 298 Y CA -1.316 56.834 58.100 0.084 0.000 1.046 298 Y CB 0.934 39.441 38.460 0.078 0.000 1.303 298 Y HN 0.274 nan 8.280 nan 0.000 0.460 299 T N 2.633 117.317 114.554 0.216 0.000 2.779 299 T HA 0.055 4.404 4.350 -0.001 0.000 0.296 299 T C -0.624 174.227 174.700 0.253 0.000 0.938 299 T CA 0.035 62.226 62.100 0.152 0.000 1.119 299 T CB 0.001 69.001 68.868 0.220 0.000 0.891 299 T HN 0.598 nan 8.240 nan 0.000 0.526 300 D N 1.792 122.191 120.400 -0.002 0.000 2.358 300 D HA 0.008 4.647 4.640 -0.001 0.000 0.258 300 D C 0.570 177.013 176.300 0.239 0.000 1.223 300 D CA -0.000 54.061 54.000 0.102 0.000 0.886 300 D CB 0.574 41.357 40.800 -0.028 0.000 1.120 300 D HN 0.517 nan 8.370 nan 0.000 0.482 301 H N 2.049 121.260 119.070 0.234 0.000 2.539 301 H HA 0.110 4.665 4.556 -0.001 0.000 0.269 301 H C 0.431 175.869 175.328 0.183 0.000 0.980 301 H CA 0.146 56.338 56.048 0.240 0.000 1.152 301 H CB 0.273 30.233 29.762 0.330 0.000 1.407 301 H HN 0.243 nan 8.280 nan 0.000 0.564 302 K N 1.835 122.366 120.400 0.219 0.000 2.155 302 K HA 0.084 4.404 4.320 -0.001 0.000 0.240 302 K C -0.667 175.964 176.600 0.051 0.000 1.193 302 K CA -0.177 56.175 56.287 0.110 0.000 1.104 302 K CB -0.696 31.863 32.500 0.098 0.000 1.558 302 K HN 0.233 nan 8.250 nan 0.000 0.313 303 I N 3.167 123.741 120.570 0.007 0.000 2.494 303 I HA 0.046 4.215 4.170 -0.001 0.000 0.289 303 I C 0.946 177.026 176.117 -0.063 0.000 1.106 303 I CA 0.226 61.497 61.300 -0.047 0.000 1.369 303 I CB 0.757 38.660 38.000 -0.162 0.000 1.410 303 I HN 0.704 nan 8.210 nan 0.000 0.523 304 G N 5.612 114.439 108.800 0.045 0.000 3.000 304 G HA2 0.096 4.055 3.960 -0.001 0.000 0.170 304 G HA3 0.096 4.055 3.960 -0.001 0.000 0.170 304 G C -0.957 174.035 174.900 0.152 0.000 1.160 304 G CA -0.452 44.690 45.100 0.070 0.000 0.945 304 G HN 0.444 nan 8.290 nan 0.000 0.593 305 N N 1.564 120.325 118.700 0.102 0.000 2.411 305 N HA 0.296 5.036 4.740 -0.001 0.000 0.259 305 N C -1.595 173.919 175.510 0.008 0.000 1.103 305 N CA -1.558 51.545 53.050 0.090 0.000 0.954 305 N CB 1.992 40.562 38.487 0.139 0.000 1.085 305 N HN -0.114 nan 8.380 nan 0.000 0.485 306 P HA -0.070 nan 4.420 nan 0.000 0.219 306 P C 1.000 178.223 177.300 -0.128 0.000 1.146 306 P CA 1.125 64.067 63.100 -0.264 0.000 0.808 306 P CB 0.006 31.390 31.700 -0.526 0.000 0.779 307 F N 0.030 120.000 119.950 0.034 0.000 2.333 307 F HA -0.169 4.357 4.527 -0.001 0.000 0.300 307 F C 1.867 177.729 175.800 0.104 0.000 1.083 307 F CA 0.825 58.897 58.000 0.119 0.000 1.395 307 F CB -0.591 38.459 39.000 0.083 0.000 1.056 307 F HN -0.091 nan 8.300 nan 0.000 0.529 308 D N -0.228 120.305 120.400 0.222 0.000 2.182 308 D HA -0.200 4.439 4.640 -0.001 0.000 0.201 308 D C 0.887 177.266 176.300 0.131 0.000 0.986 308 D CA 1.294 55.382 54.000 0.147 0.000 0.847 308 D CB -0.348 40.511 40.800 0.098 0.000 0.942 308 D HN 0.314 nan 8.370 nan 0.000 0.467 309 N N -0.786 117.983 118.700 0.115 0.000 2.599 309 N HA 0.048 4.787 4.740 -0.001 0.000 0.309 309 N C 0.464 176.035 175.510 0.101 0.000 1.743 309 N CA -0.252 52.853 53.050 0.091 0.000 0.918 309 N CB 0.037 38.542 38.487 0.031 0.000 1.339 309 N HN -0.146 nan 8.380 nan 0.000 0.493 310 F N 1.707 121.680 119.950 0.039 0.000 2.115 310 F HA -0.285 4.241 4.527 -0.001 0.000 0.300 310 F C 2.208 178.023 175.800 0.026 0.000 1.092 310 F CA 2.166 60.192 58.000 0.043 0.000 1.245 310 F CB 0.055 39.137 39.000 0.137 0.000 0.995 310 F HN 0.282 nan 8.300 nan 0.000 0.481 311 A N -0.612 122.316 122.820 0.179 0.000 1.940 311 A HA -0.228 4.091 4.320 -0.001 0.000 0.219 311 A C 1.827 179.378 177.584 -0.055 0.000 1.176 311 A CA 1.876 53.958 52.037 0.075 0.000 0.631 311 A CB -0.573 18.497 19.000 0.116 0.000 0.814 311 A HN 0.553 nan 8.150 nan 0.000 0.446 312 Q N -0.773 118.991 119.800 -0.060 0.000 2.282 312 Q HA 0.130 4.469 4.340 -0.001 0.000 0.206 312 Q C 1.408 177.326 176.000 -0.136 0.000 0.878 312 Q CA 0.886 56.637 55.803 -0.086 0.000 0.944 312 Q CB 0.299 29.000 28.738 -0.060 0.000 1.100 312 Q HN 0.850 nan 8.270 nan 0.000 0.509 313 T N -4.100 110.329 114.554 -0.209 0.000 3.274 313 T HA 0.014 4.364 4.350 -0.001 0.000 0.186 313 T C 1.846 176.341 174.700 -0.342 0.000 0.799 313 T CA 0.533 62.479 62.100 -0.257 0.000 1.611 313 T CB -0.859 67.848 68.868 -0.267 0.000 2.155 313 T HN 0.215 nan 8.240 nan 0.000 0.427 314 C N 2.749 121.733 119.300 -0.527 0.000 2.401 314 C HA 0.176 4.635 4.460 -0.001 0.000 0.276 314 C C 3.413 178.131 174.990 -0.453 0.000 1.233 314 C CA 0.748 59.477 59.018 -0.482 0.000 1.753 314 C CB -1.953 25.402 27.740 -0.642 0.000 2.029 314 C HN 0.819 nan 8.230 nan 0.000 0.478 315 A N 1.495 123.846 122.820 -0.782 0.000 2.024 315 A HA -0.210 4.109 4.320 -0.001 0.000 0.220 315 A C 1.857 179.340 177.584 -0.168 0.000 1.164 315 A CA 1.941 53.745 52.037 -0.389 0.000 0.643 315 A CB -0.627 18.220 19.000 -0.256 0.000 0.806 315 A HN 0.663 nan 8.150 nan 0.000 0.451 316 N N -0.797 117.796 118.700 -0.178 0.000 2.272 316 N HA -0.120 4.619 4.740 -0.001 0.000 0.185 316 N C 1.148 176.590 175.510 -0.114 0.000 1.014 316 N CA 1.652 54.632 53.050 -0.117 0.000 0.870 316 N CB -0.413 38.005 38.487 -0.114 0.000 0.975 316 N HN 0.583 nan 8.380 nan 0.000 0.433 317 C N -1.854 117.361 119.300 -0.141 0.000 3.730 317 C HA 0.264 4.723 4.460 -0.001 0.000 0.397 317 C C 0.204 174.986 174.990 -0.347 0.000 1.468 317 C CA -0.488 58.390 59.018 -0.233 0.000 1.931 317 C CB -0.041 27.532 27.740 -0.280 0.000 2.773 317 C HN 0.310 nan 8.230 nan 0.000 0.692 318 H N 0.686 119.730 119.070 -0.043 0.000 2.572 318 H HA 0.264 4.819 4.556 -0.001 0.000 0.359 318 H C 0.717 176.073 175.328 0.046 0.000 1.134 318 H CA 0.442 56.500 56.048 0.015 0.000 1.187 318 H CB 1.799 31.593 29.762 0.053 0.000 1.597 318 H HN 0.203 nan 8.280 nan 0.000 0.524 319 T N -0.293 114.371 114.554 0.184 0.000 3.067 319 T HA -0.005 4.344 4.350 -0.001 0.000 0.257 319 T C 0.696 175.507 174.700 0.184 0.000 1.105 319 T CA -0.067 62.121 62.100 0.147 0.000 1.104 319 T CB 0.266 69.190 68.868 0.095 0.000 0.925 319 T HN 0.361 nan 8.240 nan 0.000 0.498 320 Q N 3.011 122.945 119.800 0.224 0.000 2.432 320 Q HA 0.366 4.706 4.340 -0.001 0.000 0.264 320 Q C -0.085 176.070 176.000 0.258 0.000 1.035 320 Q CA -0.004 55.914 55.803 0.192 0.000 0.908 320 Q CB 0.346 29.180 28.738 0.160 0.000 1.280 320 Q HN 0.666 nan 8.270 nan 0.000 0.455 321 D N -0.475 120.001 120.400 0.125 0.000 2.387 321 D HA 0.119 4.758 4.640 -0.001 0.000 0.251 321 D C 0.455 176.607 176.300 -0.247 0.000 1.141 321 D CA -0.672 53.342 54.000 0.023 0.000 0.987 321 D CB 0.721 41.507 40.800 -0.023 0.000 1.116 321 D HN 0.443 nan 8.370 nan 0.000 0.491 322 K N -0.098 119.866 120.400 -0.726 0.000 2.020 322 K HA -0.249 4.070 4.320 -0.001 0.000 0.212 322 K C 1.995 178.311 176.600 -0.474 0.000 1.050 322 K CA 1.640 57.259 56.287 -1.113 0.000 0.929 322 K CB -0.555 31.349 32.500 -0.993 0.000 0.714 322 K HN 0.521 nan 8.250 nan 0.000 0.443 323 A N 0.653 123.287 122.820 -0.310 0.000 1.972 323 A HA -0.107 4.212 4.320 -0.001 0.000 0.219 323 A C 2.234 179.723 177.584 -0.158 0.000 1.169 323 A CA 1.881 53.788 52.037 -0.218 0.000 0.635 323 A CB -0.672 18.238 19.000 -0.151 0.000 0.810 323 A HN 0.518 nan 8.150 nan 0.000 0.446 324 A N -0.202 122.553 122.820 -0.109 0.000 1.872 324 A HA 0.031 4.350 4.320 -0.001 0.000 0.214 324 A C 2.141 179.716 177.584 -0.015 0.000 1.187 324 A CA 1.338 53.349 52.037 -0.044 0.000 0.614 324 A CB -0.562 18.435 19.000 -0.006 0.000 0.826 324 A HN 0.448 nan 8.150 nan 0.000 0.442 325 L N -0.829 120.413 121.223 0.033 0.000 2.083 325 L HA -0.247 4.092 4.340 -0.001 0.000 0.209 325 L C 2.900 179.828 176.870 0.097 0.000 1.083 325 L CA 1.521 56.454 54.840 0.155 0.000 0.752 325 L CB -0.660 41.635 42.059 0.395 0.000 0.899 325 L HN 0.511 nan 8.230 nan 0.000 0.433 326 Q N 0.081 119.762 119.800 -0.200 0.000 2.096 326 Q HA -0.278 4.061 4.340 -0.001 0.000 0.204 326 Q C 2.266 178.141 176.000 -0.207 0.000 0.982 326 Q CA 1.903 57.396 55.803 -0.516 0.000 0.850 326 Q CB -0.094 28.251 28.738 -0.655 0.000 0.901 326 Q HN 0.390 nan 8.270 nan 0.000 0.422 327 K N 0.357 120.679 120.400 -0.130 0.000 2.057 327 K HA -0.134 4.185 4.320 -0.001 0.000 0.207 327 K C 1.931 178.522 176.600 -0.016 0.000 1.049 327 K CA 1.224 57.469 56.287 -0.070 0.000 0.931 327 K CB 0.011 32.474 32.500 -0.062 0.000 0.714 327 K HN 0.016 nan 8.250 nan 0.000 0.440 328 V N 1.165 121.087 119.914 0.014 0.000 2.295 328 V HA -0.239 3.880 4.120 -0.001 0.000 0.246 328 V C 2.435 178.580 176.094 0.085 0.000 1.049 328 V CA 1.655 63.985 62.300 0.049 0.000 1.024 328 V CB -0.214 31.647 31.823 0.063 0.000 0.648 328 V HN 0.195 nan 8.190 nan 0.000 0.447 329 V N 0.347 120.336 119.914 0.126 0.000 2.287 329 V HA -0.288 3.831 4.120 -0.001 0.000 0.248 329 V C 2.709 178.910 176.094 0.179 0.000 1.053 329 V CA 2.134 64.558 62.300 0.207 0.000 1.027 329 V CB -1.210 30.812 31.823 0.332 0.000 0.646 329 V HN 0.572 nan 8.190 nan 0.000 0.447 330 A N -0.565 122.292 122.820 0.063 0.000 1.933 330 A HA -0.251 4.068 4.320 -0.001 0.000 0.218 330 A C 2.172 179.758 177.584 0.005 0.000 1.175 330 A CA 1.909 53.948 52.037 0.004 0.000 0.628 330 A CB -0.464 18.509 19.000 -0.046 0.000 0.814 330 A HN 0.641 nan 8.150 nan 0.000 0.444 331 E N -0.735 119.478 120.200 0.021 0.000 2.051 331 E HA -0.209 4.140 4.350 -0.001 0.000 0.192 331 E C 2.337 178.959 176.600 0.037 0.000 0.991 331 E CA 1.270 57.682 56.400 0.021 0.000 0.799 331 E CB -0.121 29.592 29.700 0.022 0.000 0.748 331 E HN 0.442 nan 8.360 nan 0.000 0.449 332 R N 1.052 121.595 120.500 0.073 0.000 2.073 332 R HA -0.103 4.236 4.340 -0.001 0.000 0.234 332 R C 2.193 178.545 176.300 0.086 0.000 1.134 332 R CA 1.311 57.469 56.100 0.098 0.000 0.952 332 R CB -0.218 30.169 30.300 0.145 0.000 0.850 332 R HN 0.002 nan 8.270 nan 0.000 0.433 333 K N 0.128 120.555 120.400 0.045 0.000 2.074 333 K HA -0.290 4.029 4.320 -0.001 0.000 0.209 333 K C 2.099 178.655 176.600 -0.074 0.000 1.048 333 K CA 1.908 58.100 56.287 -0.159 0.000 0.926 333 K CB -0.008 32.216 32.500 -0.460 0.000 0.713 333 K HN 0.006 nan 8.250 nan 0.000 0.444 334 Q N 0.482 120.260 119.800 -0.037 0.000 2.084 334 Q HA -0.084 4.255 4.340 -0.001 0.000 0.202 334 Q C 1.920 177.925 176.000 0.008 0.000 0.978 334 Q CA 2.163 57.957 55.803 -0.015 0.000 0.844 334 Q CB -0.200 28.532 28.738 -0.011 0.000 0.898 334 Q HN 0.253 nan 8.270 nan 0.000 0.426 335 S N -0.240 115.473 115.700 0.021 0.000 2.356 335 S HA -0.093 4.376 4.470 -0.001 0.000 0.223 335 S C 1.854 176.479 174.600 0.041 0.000 1.032 335 S CA 1.323 59.542 58.200 0.031 0.000 1.005 335 S CB -0.289 62.934 63.200 0.037 0.000 0.867 335 S HN 0.400 nan 8.310 nan 0.000 0.449 336 I N 1.818 122.417 120.570 0.048 0.000 2.252 336 I HA -0.167 4.002 4.170 -0.001 0.000 0.245 336 I C 2.518 178.671 176.117 0.060 0.000 1.102 336 I CA 0.782 62.118 61.300 0.060 0.000 1.385 336 I CB -0.360 37.685 38.000 0.077 0.000 1.064 336 I HN 0.349 nan 8.210 nan 0.000 0.414 337 N N 0.944 119.669 118.700 0.041 0.000 2.061 337 N HA -0.234 4.506 4.740 -0.001 0.000 0.193 337 N C 1.374 176.919 175.510 0.058 0.000 1.030 337 N CA 1.852 54.932 53.050 0.050 0.000 0.856 337 N CB -0.060 38.442 38.487 0.023 0.000 1.023 337 N HN 0.310 nan 8.380 nan 0.000 0.424 338 D N 0.806 121.232 120.400 0.043 0.000 2.117 338 D HA -0.136 4.503 4.640 -0.001 0.000 0.198 338 D C 1.997 178.327 176.300 0.050 0.000 0.982 338 D CA 0.433 54.457 54.000 0.040 0.000 0.828 338 D CB -0.264 40.553 40.800 0.029 0.000 0.967 338 D HN 0.235 nan 8.370 nan 0.000 0.464 339 L N 1.766 123.024 121.223 0.058 0.000 2.056 339 L HA -0.131 4.208 4.340 -0.001 0.000 0.207 339 L C 2.144 179.071 176.870 0.096 0.000 1.078 339 L CA 1.666 56.545 54.840 0.066 0.000 0.749 339 L CB -0.628 41.469 42.059 0.064 0.000 0.901 339 L HN -0.090 nan 8.230 nan 0.000 0.433 340 K N -0.118 120.359 120.400 0.129 0.000 2.097 340 K HA -0.191 4.128 4.320 -0.001 0.000 0.206 340 K C 2.081 178.785 176.600 0.174 0.000 1.049 340 K CA 2.089 58.510 56.287 0.223 0.000 0.933 340 K CB -0.499 32.148 32.500 0.246 0.000 0.717 340 K HN 0.458 nan 8.250 nan 0.000 0.442 341 I N 1.502 122.136 120.570 0.108 0.000 2.226 341 I HA -0.256 3.913 4.170 -0.001 0.000 0.245 341 I C 2.336 178.462 176.117 0.016 0.000 1.100 341 I CA 1.411 62.744 61.300 0.055 0.000 1.374 341 I CB -0.130 37.898 38.000 0.046 0.000 1.057 341 I HN 0.220 nan 8.210 nan 0.000 0.413 342 K N 0.216 120.634 120.400 0.030 0.000 2.063 342 K HA -0.145 4.174 4.320 -0.001 0.000 0.208 342 K C 2.006 178.604 176.600 -0.004 0.000 1.048 342 K CA 1.305 57.603 56.287 0.018 0.000 0.928 342 K CB -0.241 32.276 32.500 0.028 0.000 0.713 342 K HN 0.171 nan 8.250 nan 0.000 0.442 343 V N 1.783 121.697 119.914 -0.000 0.000 2.358 343 V HA -0.229 3.890 4.120 -0.001 0.000 0.246 343 V C 2.011 177.980 176.094 -0.208 0.000 1.047 343 V CA 1.751 64.022 62.300 -0.049 0.000 1.035 343 V CB -0.447 31.400 31.823 0.040 0.000 0.658 343 V HN 0.323 nan 8.190 nan 0.000 0.452 344 E N -0.050 119.978 120.200 -0.288 0.000 2.077 344 E HA -0.236 4.114 4.350 -0.001 0.000 0.193 344 E C 2.022 178.467 176.600 -0.259 0.000 0.989 344 E CA 1.463 57.594 56.400 -0.449 0.000 0.800 344 E CB -0.212 29.269 29.700 -0.364 0.000 0.746 344 E HN 0.575 nan 8.360 nan 0.000 0.452 345 D N 0.558 120.876 120.400 -0.135 0.000 2.104 345 D HA -0.167 4.472 4.640 -0.001 0.000 0.194 345 D C 2.081 178.378 176.300 -0.005 0.000 0.994 345 D CA 0.911 54.865 54.000 -0.077 0.000 0.830 345 D CB -0.193 40.607 40.800 0.000 0.000 0.959 345 D HN 0.119 nan 8.370 nan 0.000 0.452 346 Q N 0.110 119.915 119.800 0.009 0.000 2.077 346 Q HA -0.121 4.218 4.340 -0.001 0.000 0.206 346 Q C 2.639 178.628 176.000 -0.020 0.000 0.989 346 Q CA 0.807 56.632 55.803 0.036 0.000 0.853 346 Q CB -0.472 28.261 28.738 -0.007 0.000 0.907 346 Q HN 0.397 nan 8.270 nan 0.000 0.418 347 L N -0.160 120.985 121.223 -0.130 0.000 2.217 347 L HA -0.115 4.224 4.340 -0.001 0.000 0.211 347 L C 2.443 179.260 176.870 -0.088 0.000 1.107 347 L CA 0.311 55.047 54.840 -0.174 0.000 0.783 347 L CB -0.341 41.549 42.059 -0.281 0.000 0.919 347 L HN 0.003 nan 8.230 nan 0.000 0.442 348 V N -0.698 119.160 119.914 -0.094 0.000 2.343 348 V HA -0.297 3.822 4.120 -0.001 0.000 0.247 348 V C 2.553 178.682 176.094 0.059 0.000 1.051 348 V CA 1.643 63.923 62.300 -0.033 0.000 1.036 348 V CB -0.689 31.054 31.823 -0.133 0.000 0.654 348 V HN 0.464 nan 8.190 nan 0.000 0.451 349 H N 0.124 119.245 119.070 0.085 0.000 2.353 349 H HA -0.069 4.486 4.556 -0.002 0.000 0.300 349 H C 2.394 177.759 175.328 0.062 0.000 1.090 349 H CA 1.728 57.832 56.048 0.094 0.000 1.327 349 H CB -0.486 29.292 29.762 0.028 0.000 1.383 349 H HN 0.460 nan 8.280 nan 0.000 0.508 350 A N 1.360 124.228 122.820 0.080 0.000 1.883 350 A HA -0.219 4.100 4.320 -0.001 0.000 0.217 350 A C 2.135 179.667 177.584 -0.087 0.000 1.186 350 A CA 1.584 53.590 52.037 -0.052 0.000 0.624 350 A CB -0.711 18.184 19.000 -0.175 0.000 0.822 350 A HN 0.447 nan 8.150 nan 0.000 0.444 351 H N -2.107 116.921 119.070 -0.070 0.000 2.387 351 H HA -0.093 4.462 4.556 -0.002 0.000 0.299 351 H C 1.784 176.996 175.328 -0.194 0.000 1.090 351 H CA 1.712 57.654 56.048 -0.177 0.000 1.332 351 H CB -0.287 29.299 29.762 -0.294 0.000 1.386 351 H HN 0.579 nan 8.280 nan 0.000 0.516 352 F N 0.909 120.914 119.950 0.091 0.000 2.416 352 F HA 0.007 4.534 4.527 -0.001 0.000 0.296 352 F C 2.435 178.262 175.800 0.044 0.000 1.099 352 F CA 0.467 58.501 58.000 0.056 0.000 1.427 352 F CB 0.073 39.098 39.000 0.041 0.000 1.079 352 F HN 0.111 nan 8.300 nan 0.000 0.536 353 E N 0.114 120.441 120.200 0.212 0.000 2.047 353 E HA -0.161 4.189 4.350 -0.001 0.000 0.191 353 E C 2.417 179.051 176.600 0.058 0.000 0.987 353 E CA 1.056 57.523 56.400 0.112 0.000 0.799 353 E CB -0.320 29.421 29.700 0.069 0.000 0.752 353 E HN 0.302 nan 8.360 nan 0.000 0.449 354 A N 1.631 124.467 122.820 0.027 0.000 1.978 354 A HA -0.249 4.070 4.320 -0.001 0.000 0.220 354 A C 2.051 179.642 177.584 0.012 0.000 1.170 354 A CA 1.457 53.491 52.037 -0.005 0.000 0.636 354 A CB -0.387 18.590 19.000 -0.040 0.000 0.810 354 A HN 0.033 nan 8.150 nan 0.000 0.448 355 K N -0.277 120.147 120.400 0.039 0.000 2.057 355 K HA -0.061 4.258 4.320 -0.001 0.000 0.206 355 K C 2.174 178.813 176.600 0.064 0.000 1.050 355 K CA 1.173 57.489 56.287 0.047 0.000 0.935 355 K CB -0.311 32.234 32.500 0.075 0.000 0.715 355 K HN 0.374 nan 8.250 nan 0.000 0.439 356 A N 1.105 123.976 122.820 0.085 0.000 1.930 356 A HA -0.068 4.251 4.320 -0.001 0.000 0.217 356 A C 2.292 179.893 177.584 0.028 0.000 1.175 356 A CA 1.771 53.848 52.037 0.066 0.000 0.627 356 A CB -0.597 18.445 19.000 0.071 0.000 0.815 356 A HN 0.447 nan 8.150 nan 0.000 0.443 357 A N -0.559 122.269 122.820 0.014 0.000 1.972 357 A HA 0.022 4.342 4.320 -0.001 0.000 0.219 357 A C 2.119 179.700 177.584 -0.004 0.000 1.169 357 A CA 1.431 53.466 52.037 -0.005 0.000 0.635 357 A CB -0.463 18.528 19.000 -0.015 0.000 0.810 357 A HN 0.465 nan 8.150 nan 0.000 0.446 358 L N -0.838 120.386 121.223 0.002 0.000 2.131 358 L HA -0.090 4.249 4.340 -0.001 0.000 0.206 358 L C 1.775 178.649 176.870 0.007 0.000 1.087 358 L CA 1.050 55.890 54.840 -0.001 0.000 0.767 358 L CB -0.372 41.684 42.059 -0.004 0.000 0.917 358 L HN 0.209 nan 8.230 nan 0.000 0.441 359 D N 0.294 120.705 120.400 0.018 0.000 2.219 359 D HA -0.104 4.535 4.640 -0.001 0.000 0.205 359 D C 1.914 178.225 176.300 0.018 0.000 0.970 359 D CA 1.185 55.199 54.000 0.023 0.000 0.851 359 D CB 0.057 40.880 40.800 0.037 0.000 0.943 359 D HN 0.277 nan 8.370 nan 0.000 0.488 360 A N -0.296 122.532 122.820 0.012 0.000 2.278 360 A HA 0.445 4.764 4.320 -0.001 0.000 0.212 360 A C 1.487 179.071 177.584 0.001 0.000 1.213 360 A CA 0.704 52.745 52.037 0.006 0.000 0.840 360 A CB -0.344 18.656 19.000 -0.001 0.000 0.866 360 A HN 0.192 nan 8.150 nan 0.000 0.489 361 G N -1.233 107.567 108.800 0.000 0.000 2.248 361 G HA2 0.137 4.096 3.960 -0.001 0.000 0.263 361 G HA3 0.137 4.096 3.960 -0.001 0.000 0.263 361 G C 0.313 175.208 174.900 -0.008 0.000 1.082 361 G CA 0.256 45.354 45.100 -0.003 0.000 0.863 361 G HN 1.535 nan 8.290 nan 0.000 0.495 362 A N 0.118 122.932 122.820 -0.011 0.000 2.407 362 A HA 0.793 5.112 4.320 -0.001 0.000 0.248 362 A C 1.144 178.717 177.584 -0.018 0.000 1.082 362 A CA 1.004 53.031 52.037 -0.016 0.000 0.785 362 A CB 0.343 19.331 19.000 -0.020 0.000 1.020 362 A HN 1.942 nan 8.150 nan 0.000 0.489 363 T N -0.556 113.986 114.554 -0.020 0.000 2.847 363 T HA 0.328 4.678 4.350 -0.001 0.000 0.279 363 T C 0.816 175.500 174.700 -0.027 0.000 0.984 363 T CA 0.188 62.275 62.100 -0.021 0.000 0.988 363 T CB 0.762 69.619 68.868 -0.020 0.000 1.040 363 T HN 0.665 nan 8.240 nan 0.000 0.528 364 E N 0.462 120.645 120.200 -0.029 0.000 2.058 364 E HA -0.128 4.221 4.350 -0.001 0.000 0.194 364 E C 2.439 179.017 176.600 -0.038 0.000 0.997 364 E CA 1.355 57.734 56.400 -0.036 0.000 0.801 364 E CB -0.465 29.215 29.700 -0.035 0.000 0.746 364 E HN 0.795 nan 8.360 nan 0.000 0.450 365 A N 0.928 123.729 122.820 -0.032 0.000 1.969 365 A HA -0.223 4.096 4.320 -0.001 0.000 0.218 365 A C 1.874 179.439 177.584 -0.032 0.000 1.169 365 A CA 1.433 53.452 52.037 -0.031 0.000 0.635 365 A CB -0.347 18.638 19.000 -0.025 0.000 0.810 365 A HN 0.170 nan 8.150 nan 0.000 0.445 366 E N -1.051 119.131 120.200 -0.030 0.000 2.106 366 E HA -0.118 4.231 4.350 -0.001 0.000 0.192 366 E C 1.943 178.521 176.600 -0.037 0.000 0.984 366 E CA 1.122 57.504 56.400 -0.030 0.000 0.806 366 E CB -0.120 29.564 29.700 -0.027 0.000 0.750 366 E HN 0.456 nan 8.360 nan 0.000 0.458 367 M N 0.290 119.865 119.600 -0.042 0.000 2.334 367 M HA -0.042 4.437 4.480 -0.001 0.000 0.266 367 M C 2.103 178.365 176.300 -0.063 0.000 1.082 367 M CA 1.004 56.274 55.300 -0.051 0.000 1.141 367 M CB -0.521 32.047 32.600 -0.052 0.000 1.380 367 M HN -0.104 nan 8.290 nan 0.000 0.440 368 K N 1.282 121.645 120.400 -0.061 0.000 2.015 368 K HA -0.187 4.132 4.320 -0.001 0.000 0.220 368 K C -1.047 175.508 176.600 -0.075 0.000 1.055 368 K CA 2.226 58.471 56.287 -0.071 0.000 0.951 368 K CB -1.444 31.021 32.500 -0.058 0.000 0.725 368 K HN 0.100 nan 8.250 nan 0.000 0.449 369 P HA -0.128 nan 4.420 nan 0.000 0.216 369 P C 1.177 178.440 177.300 -0.061 0.000 1.150 369 P CA 1.441 64.512 63.100 -0.049 0.000 0.837 369 P CB -0.016 31.664 31.700 -0.033 0.000 0.786 370 I N -0.853 119.678 120.570 -0.066 0.000 2.179 370 I HA -0.291 3.878 4.170 -0.001 0.000 0.242 370 I C 2.481 178.532 176.117 -0.110 0.000 1.088 370 I CA 1.652 62.906 61.300 -0.078 0.000 1.357 370 I CB -0.648 37.309 38.000 -0.072 0.000 1.051 370 I HN -0.046 nan 8.210 nan 0.000 0.409 371 Q N 0.235 119.962 119.800 -0.121 0.000 2.170 371 Q HA -0.213 4.126 4.340 -0.001 0.000 0.203 371 Q C 1.730 177.608 176.000 -0.205 0.000 0.976 371 Q CA 1.429 57.137 55.803 -0.158 0.000 0.858 371 Q CB -0.056 28.593 28.738 -0.149 0.000 0.907 371 Q HN 0.473 nan 8.270 nan 0.000 0.433 372 D N 0.622 120.904 120.400 -0.196 0.000 2.097 372 D HA -0.148 4.492 4.640 -0.001 0.000 0.195 372 D C 1.346 177.466 176.300 -0.301 0.000 0.989 372 D CA 1.089 54.909 54.000 -0.301 0.000 0.827 372 D CB -0.234 40.466 40.800 -0.167 0.000 0.966 372 D HN 0.175 nan 8.370 nan 0.000 0.456 373 D N 0.320 120.650 120.400 -0.117 0.000 2.104 373 D HA -0.099 4.540 4.640 -0.001 0.000 0.194 373 D C 2.314 178.577 176.300 -0.062 0.000 0.994 373 D CA 0.514 54.496 54.000 -0.031 0.000 0.830 373 D CB -0.247 40.539 40.800 -0.023 0.000 0.959 373 D HN 0.275 nan 8.370 nan 0.000 0.452 374 I N 0.514 121.002 120.570 -0.137 0.000 2.252 374 I HA -0.204 3.965 4.170 -0.001 0.000 0.245 374 I C 2.643 178.685 176.117 -0.124 0.000 1.102 374 I CA 0.658 61.853 61.300 -0.176 0.000 1.385 374 I CB -0.192 37.635 38.000 -0.287 0.000 1.064 374 I HN -0.065 nan 8.210 nan 0.000 0.414 375 R N 0.687 121.078 120.500 -0.181 0.000 2.096 375 R HA -0.235 4.104 4.340 -0.001 0.000 0.240 375 R C 2.260 178.556 176.300 -0.006 0.000 1.139 375 R CA 2.153 58.146 56.100 -0.179 0.000 0.952 375 R CB -0.443 29.644 30.300 -0.354 0.000 0.854 375 R HN 0.467 nan 8.270 nan 0.000 0.436 376 H N -0.677 118.426 119.070 0.055 0.000 2.333 376 H HA 0.023 4.578 4.556 -0.002 0.000 0.302 376 H C 2.163 177.601 175.328 0.185 0.000 1.075 376 H CA 0.895 57.026 56.048 0.138 0.000 1.348 376 H CB -0.019 29.796 29.762 0.088 0.000 1.393 376 H HN 0.443 nan 8.280 nan 0.000 0.509 377 A N 0.960 123.914 122.820 0.224 0.000 1.873 377 A HA -0.321 3.998 4.320 -0.001 0.000 0.218 377 A C 2.203 179.916 177.584 0.215 0.000 1.193 377 A CA 2.151 54.285 52.037 0.162 0.000 0.629 377 A CB -0.769 18.267 19.000 0.058 0.000 0.826 377 A HN 0.498 nan 8.150 nan 0.000 0.447 378 Q N -1.604 118.320 119.800 0.206 0.000 2.167 378 Q HA -0.169 4.170 4.340 -0.001 0.000 0.202 378 Q C 1.991 178.274 176.000 0.471 0.000 0.970 378 Q CA 1.347 57.343 55.803 0.322 0.000 0.855 378 Q CB -0.264 28.622 28.738 0.248 0.000 0.911 378 Q HN 0.877 nan 8.270 nan 0.000 0.438 379 W N 1.167 122.588 121.300 0.203 0.000 2.358 379 W HA -0.205 4.455 4.660 -0.001 0.000 0.303 379 W C 1.466 178.082 176.519 0.161 0.000 1.208 379 W CA 1.320 58.764 57.345 0.164 0.000 1.274 379 W CB -0.020 29.523 29.460 0.139 0.000 1.138 379 W HN 0.134 nan 8.180 nan 0.000 0.515 380 R N -0.813 119.756 120.500 0.114 0.000 2.092 380 R HA -0.198 4.141 4.340 -0.001 0.000 0.231 380 R C 2.038 178.319 176.300 -0.031 0.000 1.119 380 R CA 2.118 58.191 56.100 -0.045 0.000 0.970 380 R CB -1.164 29.201 30.300 0.108 0.000 0.864 380 R HN 0.320 nan 8.270 nan 0.000 0.440 381 W N 2.107 123.367 121.300 -0.066 0.000 2.379 381 W HA -0.167 4.492 4.660 -0.002 0.000 0.307 381 W C 1.641 178.110 176.519 -0.083 0.000 1.200 381 W CA 1.470 58.783 57.345 -0.054 0.000 1.297 381 W CB -0.384 29.065 29.460 -0.017 0.000 1.140 381 W HN -0.042 nan 8.180 nan 0.000 0.507 382 D N 0.469 120.649 120.400 -0.366 0.000 2.097 382 D HA -0.211 4.428 4.640 -0.001 0.000 0.195 382 D C 2.150 178.073 176.300 -0.628 0.000 0.989 382 D CA 1.660 55.214 54.000 -0.743 0.000 0.827 382 D CB -0.539 40.164 40.800 -0.162 0.000 0.966 382 D HN 0.227 nan 8.370 nan 0.000 0.456 383 L N 0.377 121.206 121.223 -0.657 0.000 2.131 383 L HA -0.016 4.323 4.340 -0.001 0.000 0.210 383 L C 2.178 178.817 176.870 -0.385 0.000 1.092 383 L CA 1.654 56.129 54.840 -0.608 0.000 0.759 383 L CB -0.595 40.950 42.059 -0.857 0.000 0.903 383 L HN 0.018 nan 8.230 nan 0.000 0.435 384 A N -0.206 122.396 122.820 -0.364 0.000 1.930 384 A HA -0.103 4.216 4.320 -0.001 0.000 0.217 384 A C 1.719 179.164 177.584 -0.231 0.000 1.175 384 A CA 1.955 53.852 52.037 -0.234 0.000 0.627 384 A CB -0.631 18.273 19.000 -0.159 0.000 0.815 384 A HN 0.547 nan 8.150 nan 0.000 0.443 385 I N -4.642 115.699 120.570 -0.382 0.000 4.338 385 I HA 0.531 4.700 4.170 -0.001 0.000 0.329 385 I C 1.572 177.516 176.117 -0.288 0.000 1.378 385 I CA -0.277 60.850 61.300 -0.288 0.000 1.170 385 I CB -0.607 37.235 38.000 -0.263 0.000 1.206 385 I HN 0.018 nan 8.210 nan 0.000 0.432 386 A N 0.463 123.088 122.820 -0.325 0.000 2.019 386 A HA -0.022 4.297 4.320 -0.001 0.000 0.219 386 A C 1.631 179.100 177.584 -0.193 0.000 1.164 386 A CA 1.363 53.253 52.037 -0.244 0.000 0.644 386 A CB -0.657 18.186 19.000 -0.261 0.000 0.805 386 A HN 0.465 nan 8.150 nan 0.000 0.449 387 S N -0.649 114.987 115.700 -0.107 0.000 2.465 387 S HA 0.320 4.789 4.470 -0.001 0.000 0.279 387 S C 0.354 174.935 174.600 -0.032 0.000 1.201 387 S CA -0.508 57.702 58.200 0.017 0.000 1.053 387 S CB -0.033 63.254 63.200 0.145 0.000 0.953 387 S HN 0.532 nan 8.310 nan 0.000 0.488 388 H N 3.127 122.319 119.070 0.203 0.000 2.553 388 H HA 0.204 4.759 4.556 -0.002 0.000 0.269 388 H C 1.727 177.164 175.328 0.182 0.000 1.011 388 H CA 0.678 56.841 56.048 0.192 0.000 1.150 388 H CB 0.242 30.109 29.762 0.174 0.000 1.339 388 H HN 0.678 nan 8.280 nan 0.000 0.604 389 G N -0.392 108.487 108.800 0.132 0.000 3.192 389 G HA2 -0.014 3.946 3.960 -0.001 0.000 0.239 389 G HA3 -0.014 3.946 3.960 -0.001 0.000 0.239 389 G C 1.305 175.947 174.900 -0.431 0.000 1.084 389 G CA -0.176 44.749 45.100 -0.292 0.000 0.784 389 G HN 0.327 nan 8.290 nan 0.000 0.540 390 I N 1.661 122.210 120.570 -0.035 0.000 2.264 390 I HA -0.211 3.958 4.170 -0.001 0.000 0.248 390 I C 2.600 178.706 176.117 -0.018 0.000 1.111 390 I CA 2.011 63.325 61.300 0.024 0.000 1.382 390 I CB -0.078 37.962 38.000 0.067 0.000 1.060 390 I HN 0.516 nan 8.210 nan 0.000 0.418 391 H N -1.733 117.338 119.070 0.001 0.000 2.489 391 H HA -0.135 4.420 4.556 -0.001 0.000 0.293 391 H C 1.869 177.215 175.328 0.030 0.000 1.066 391 H CA 1.586 57.648 56.048 0.023 0.000 1.305 391 H CB -0.515 29.266 29.762 0.032 0.000 1.386 391 H HN 0.458 nan 8.280 nan 0.000 0.551 392 M N 0.016 119.301 119.600 -0.526 0.000 2.718 392 M HA 0.130 4.609 4.480 -0.001 0.000 0.259 392 M C 1.625 177.897 176.300 -0.047 0.000 1.240 392 M CA 1.314 56.428 55.300 -0.311 0.000 1.210 392 M CB -0.066 32.235 32.600 -0.497 0.000 1.281 392 M HN 0.289 nan 8.290 nan 0.000 0.515 393 H N -0.067 118.992 119.070 -0.018 0.000 2.326 393 H HA 0.308 4.863 4.556 -0.001 0.000 0.301 393 H C 0.216 175.597 175.328 0.089 0.000 1.081 393 H CA 0.708 56.811 56.048 0.091 0.000 1.334 393 H CB 0.121 29.959 29.762 0.126 0.000 1.385 393 H HN 0.464 nan 8.280 nan 0.000 0.504 394 A N 0.184 123.103 122.820 0.165 0.000 3.422 394 A HA 0.183 4.503 4.320 -0.001 0.000 0.271 394 A C -2.078 175.543 177.584 0.061 0.000 1.104 394 A CA -0.901 51.188 52.037 0.087 0.000 0.899 394 A CB 0.423 19.458 19.000 0.059 0.000 1.309 394 A HN 0.054 nan 8.150 nan 0.000 0.580 395 P HA -0.179 nan 4.420 nan 0.000 0.218 395 P C 1.279 178.607 177.300 0.047 0.000 1.149 395 P CA 1.524 64.663 63.100 0.065 0.000 0.817 395 P CB 0.289 32.036 31.700 0.078 0.000 0.785 396 E N 1.214 121.433 120.200 0.032 0.000 2.107 396 E HA -0.212 4.137 4.350 -0.001 0.000 0.191 396 E C 1.891 178.499 176.600 0.013 0.000 0.982 396 E CA 1.303 57.715 56.400 0.020 0.000 0.809 396 E CB -0.813 28.892 29.700 0.008 0.000 0.756 396 E HN 0.131 nan 8.360 nan 0.000 0.459 397 E N 1.212 121.418 120.200 0.009 0.000 2.072 397 E HA -0.051 4.298 4.350 -0.001 0.000 0.191 397 E C 2.137 178.739 176.600 0.003 0.000 0.985 397 E CA 1.788 58.188 56.400 0.001 0.000 0.801 397 E CB -0.886 28.810 29.700 -0.006 0.000 0.750 397 E HN 0.364 nan 8.360 nan 0.000 0.452 398 G N 0.667 109.475 108.800 0.013 0.000 2.440 398 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.218 398 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.218 398 G C 1.626 176.536 174.900 0.016 0.000 1.154 398 G CA 0.999 46.104 45.100 0.008 0.000 0.767 398 G HN 0.300 nan 8.290 nan 0.000 0.552 399 L N -0.329 120.911 121.223 0.028 0.000 2.027 399 L HA -0.016 4.323 4.340 -0.001 0.000 0.206 399 L C 2.934 179.820 176.870 0.027 0.000 1.074 399 L CA 1.304 56.164 54.840 0.033 0.000 0.745 399 L CB -0.414 41.666 42.059 0.035 0.000 0.898 399 L HN 0.175 nan 8.230 nan 0.000 0.433 400 R N 0.353 120.864 120.500 0.019 0.000 2.096 400 R HA -0.228 4.111 4.340 -0.001 0.000 0.240 400 R C 2.324 178.635 176.300 0.019 0.000 1.139 400 R CA 1.990 58.100 56.100 0.016 0.000 0.952 400 R CB -0.248 30.057 30.300 0.009 0.000 0.854 400 R HN 0.279 nan 8.270 nan 0.000 0.436 401 M N 0.421 120.027 119.600 0.009 0.000 2.159 401 M HA -0.179 4.300 4.480 -0.001 0.000 0.263 401 M C 2.238 178.556 176.300 0.029 0.000 1.063 401 M CA 1.544 56.846 55.300 0.004 0.000 1.110 401 M CB -0.221 32.356 32.600 -0.038 0.000 1.374 401 M HN 0.184 nan 8.290 nan 0.000 0.411 402 L N -0.422 120.827 121.223 0.043 0.000 2.141 402 L HA -0.084 4.255 4.340 -0.001 0.000 0.209 402 L C 2.700 179.615 176.870 0.076 0.000 1.094 402 L CA 1.086 55.978 54.840 0.085 0.000 0.763 402 L CB -1.188 40.930 42.059 0.099 0.000 0.908 402 L HN 0.411 nan 8.230 nan 0.000 0.437 403 G N 0.029 108.861 108.800 0.053 0.000 2.433 403 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.216 403 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.216 403 G C 1.716 176.643 174.900 0.046 0.000 1.186 403 G CA 1.356 46.483 45.100 0.044 0.000 0.779 403 G HN 0.440 nan 8.290 nan 0.000 0.543 404 T N -0.715 113.867 114.554 0.046 0.000 2.915 404 T HA 0.220 4.569 4.350 -0.001 0.000 0.269 404 T C 2.503 177.245 174.700 0.070 0.000 1.071 404 T CA 1.632 63.763 62.100 0.051 0.000 1.132 404 T CB -0.257 68.640 68.868 0.048 0.000 0.878 404 T HN 0.340 nan 8.240 nan 0.000 0.479 405 A N 1.404 124.275 122.820 0.085 0.000 1.898 405 A HA 0.141 4.460 4.320 -0.001 0.000 0.216 405 A C 2.335 179.969 177.584 0.083 0.000 1.181 405 A CA 1.756 53.861 52.037 0.113 0.000 0.620 405 A CB -0.768 18.331 19.000 0.164 0.000 0.819 405 A HN 0.494 nan 8.150 nan 0.000 0.442 406 M N -0.025 119.615 119.600 0.066 0.000 2.296 406 M HA -0.080 4.399 4.480 -0.001 0.000 0.265 406 M C 1.452 177.771 176.300 0.032 0.000 1.064 406 M CA 1.954 57.280 55.300 0.042 0.000 1.109 406 M CB -0.409 32.214 32.600 0.038 0.000 1.396 406 M HN 0.488 nan 8.290 nan 0.000 0.430 407 D N -0.199 120.224 120.400 0.038 0.000 2.084 407 D HA -0.181 4.458 4.640 -0.001 0.000 0.194 407 D C 1.726 178.046 176.300 0.033 0.000 0.990 407 D CA 1.375 55.394 54.000 0.032 0.000 0.826 407 D CB 0.129 40.949 40.800 0.033 0.000 0.971 407 D HN 0.115 nan 8.370 nan 0.000 0.453 408 K N 0.174 120.604 120.400 0.050 0.000 2.148 408 K HA 0.036 4.355 4.320 -0.001 0.000 0.204 408 K C 1.989 178.602 176.600 0.023 0.000 1.050 408 K CA 0.944 57.264 56.287 0.055 0.000 0.942 408 K CB -0.537 32.027 32.500 0.106 0.000 0.724 408 K HN 0.229 nan 8.250 nan 0.000 0.446 409 A N 1.176 124.004 122.820 0.012 0.000 1.968 409 A HA 0.007 4.327 4.320 -0.001 0.000 0.217 409 A C 2.356 179.928 177.584 -0.019 0.000 1.169 409 A CA 1.645 53.670 52.037 -0.020 0.000 0.638 409 A CB -0.387 18.597 19.000 -0.027 0.000 0.812 409 A HN 0.261 nan 8.150 nan 0.000 0.446 410 A N 0.290 123.107 122.820 -0.006 0.000 1.873 410 A HA -0.160 4.159 4.320 -0.001 0.000 0.215 410 A C 1.772 179.349 177.584 -0.012 0.000 1.186 410 A CA 1.827 53.859 52.037 -0.008 0.000 0.616 410 A CB -0.566 18.433 19.000 -0.001 0.000 0.823 410 A HN 0.416 nan 8.150 nan 0.000 0.442 411 D N 0.113 120.510 120.400 -0.005 0.000 2.117 411 D HA -0.057 4.582 4.640 -0.001 0.000 0.197 411 D C 2.202 178.490 176.300 -0.020 0.000 0.987 411 D CA 1.543 55.538 54.000 -0.007 0.000 0.829 411 D CB -0.409 40.394 40.800 0.006 0.000 0.961 411 D HN 0.420 nan 8.370 nan 0.000 0.460 412 A N 0.771 123.573 122.820 -0.030 0.000 1.898 412 A HA -0.143 4.176 4.320 -0.001 0.000 0.216 412 A C 2.151 179.706 177.584 -0.049 0.000 1.181 412 A CA 1.099 53.105 52.037 -0.051 0.000 0.620 412 A CB -0.308 18.644 19.000 -0.081 0.000 0.819 412 A HN 0.116 nan 8.150 nan 0.000 0.442 413 R N -1.087 119.388 120.500 -0.041 0.000 2.153 413 R HA -0.018 4.321 4.340 -0.001 0.000 0.218 413 R C 2.038 178.317 176.300 -0.035 0.000 1.072 413 R CA 1.436 57.514 56.100 -0.036 0.000 0.990 413 R CB -0.433 29.848 30.300 -0.031 0.000 0.889 413 R HN 0.502 nan 8.270 nan 0.000 0.452 414 T N 1.168 115.704 114.554 -0.031 0.000 2.732 414 T HA -0.070 4.279 4.350 -0.001 0.000 0.261 414 T C 1.628 176.311 174.700 -0.029 0.000 1.040 414 T CA 1.018 63.101 62.100 -0.029 0.000 1.145 414 T CB 0.009 68.864 68.868 -0.022 0.000 0.866 414 T HN 0.203 nan 8.240 nan 0.000 0.427 415 K N 0.748 121.131 120.400 -0.029 0.000 2.113 415 K HA -0.038 4.281 4.320 -0.001 0.000 0.208 415 K C 2.227 178.806 176.600 -0.034 0.000 1.047 415 K CA 1.084 57.353 56.287 -0.030 0.000 0.928 415 K CB -0.389 32.092 32.500 -0.031 0.000 0.716 415 K HN 0.260 nan 8.250 nan 0.000 0.446 416 L N 0.238 121.439 121.223 -0.038 0.000 2.056 416 L HA -0.175 4.164 4.340 -0.001 0.000 0.207 416 L C 2.511 179.357 176.870 -0.040 0.000 1.078 416 L CA 1.101 55.918 54.840 -0.038 0.000 0.749 416 L CB -0.414 41.624 42.059 -0.036 0.000 0.901 416 L HN 0.207 nan 8.230 nan 0.000 0.433 417 A N -0.234 122.561 122.820 -0.042 0.000 1.933 417 A HA -0.193 4.126 4.320 -0.001 0.000 0.218 417 A C 2.358 179.914 177.584 -0.046 0.000 1.175 417 A CA 1.363 53.370 52.037 -0.049 0.000 0.628 417 A CB -0.417 18.555 19.000 -0.047 0.000 0.814 417 A HN 0.321 nan 8.150 nan 0.000 0.444 418 R N -1.234 119.244 120.500 -0.038 0.000 2.075 418 R HA -0.071 4.268 4.340 -0.001 0.000 0.232 418 R C 2.147 178.427 176.300 -0.034 0.000 1.126 418 R CA 1.351 57.431 56.100 -0.033 0.000 0.963 418 R CB -0.573 29.711 30.300 -0.027 0.000 0.858 418 R HN 0.501 nan 8.270 nan 0.000 0.435 419 L N 1.370 122.572 121.223 -0.035 0.000 1.994 419 L HA -0.138 4.201 4.340 -0.001 0.000 0.208 419 L C 1.982 178.829 176.870 -0.038 0.000 1.071 419 L CA 1.653 56.473 54.840 -0.033 0.000 0.745 419 L CB -0.591 41.448 42.059 -0.033 0.000 0.892 419 L HN 0.111 nan 8.230 nan 0.000 0.431 420 L N -0.346 120.849 121.223 -0.047 0.000 2.129 420 L HA -0.242 4.098 4.340 -0.001 0.000 0.212 420 L C 2.664 179.493 176.870 -0.067 0.000 1.087 420 L CA 1.259 56.062 54.840 -0.062 0.000 0.757 420 L CB -0.936 41.073 42.059 -0.084 0.000 0.896 420 L HN 0.446 nan 8.230 nan 0.000 0.434 421 A N 0.027 122.812 122.820 -0.059 0.000 1.858 421 A HA -0.232 4.087 4.320 -0.001 0.000 0.216 421 A C 2.281 179.843 177.584 -0.037 0.000 1.190 421 A CA 2.166 54.173 52.037 -0.050 0.000 0.617 421 A CB -1.175 17.800 19.000 -0.041 0.000 0.827 421 A HN 0.500 nan 8.150 nan 0.000 0.443 422 T N -2.931 111.605 114.554 -0.031 0.000 3.320 422 T HA 0.025 4.374 4.350 -0.001 0.000 0.262 422 T C 0.790 175.477 174.700 -0.022 0.000 1.187 422 T CA 1.191 63.277 62.100 -0.024 0.000 1.038 422 T CB -0.190 68.665 68.868 -0.021 0.000 0.939 422 T HN 0.321 nan 8.240 nan 0.000 0.550 423 K N -0.168 120.216 120.400 -0.027 0.000 2.483 423 K HA 0.379 4.698 4.320 -0.001 0.000 0.206 423 K C 1.395 177.983 176.600 -0.020 0.000 1.086 423 K CA 0.342 56.617 56.287 -0.021 0.000 1.052 423 K CB 0.761 33.247 32.500 -0.023 0.000 0.904 423 K HN 0.434 nan 8.250 nan 0.000 0.557 424 G N 1.765 110.551 108.800 -0.024 0.000 2.175 424 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.244 424 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.244 424 G C 0.039 174.922 174.900 -0.029 0.000 0.982 424 G CA -0.154 44.937 45.100 -0.016 0.000 0.641 424 G HN 0.248 nan 8.290 nan 0.000 0.527 425 I N 1.828 122.353 120.570 -0.074 0.000 2.321 425 I HA 0.506 4.675 4.170 -0.001 0.000 0.291 425 I C 1.277 177.279 176.117 -0.192 0.000 0.998 425 I CA 0.278 61.471 61.300 -0.178 0.000 1.227 425 I CB 1.850 39.695 38.000 -0.260 0.000 1.368 425 I HN 0.210 nan 8.210 nan 0.000 0.466 426 T N 0.315 114.759 114.554 -0.184 0.000 3.087 426 T HA 0.152 4.501 4.350 -0.001 0.000 0.283 426 T C 0.417 175.071 174.700 -0.077 0.000 0.956 426 T CA -0.287 61.752 62.100 -0.103 0.000 0.894 426 T CB -0.291 68.558 68.868 -0.032 0.000 1.160 426 T HN 0.591 nan 8.240 nan 0.000 0.532 427 H N 0.285 119.348 119.070 -0.012 0.000 2.488 427 H HA 0.533 5.088 4.556 -0.002 0.000 0.347 427 H C -0.383 174.934 175.328 -0.018 0.000 1.174 427 H CA -0.589 55.449 56.048 -0.015 0.000 1.307 427 H CB 1.216 30.970 29.762 -0.013 0.000 1.517 427 H HN 0.284 nan 8.280 nan 0.000 0.554 428 E N 1.706 121.984 120.200 0.130 0.000 2.376 428 E HA 0.039 4.389 4.350 -0.001 0.000 0.266 428 E C -0.039 176.655 176.600 0.156 0.000 1.009 428 E CA -0.680 55.759 56.400 0.065 0.000 0.902 428 E CB 0.468 30.178 29.700 0.017 0.000 0.972 428 E HN 0.347 nan 8.360 nan 0.000 0.439 429 I N 4.630 125.253 120.570 0.088 0.000 2.533 429 I HA -0.003 4.167 4.170 -0.001 0.000 0.284 429 I C 0.585 176.760 176.117 0.097 0.000 1.109 429 I CA 0.151 61.523 61.300 0.122 0.000 1.412 429 I CB 0.535 38.593 38.000 0.096 0.000 1.396 429 I HN 0.533 nan 8.210 nan 0.000 0.543 430 Q N 4.896 124.736 119.800 0.066 0.000 2.261 430 Q HA 0.426 4.765 4.340 -0.001 0.000 0.252 430 Q C -0.267 175.672 176.000 -0.101 0.000 0.915 430 Q CA -0.606 55.195 55.803 -0.003 0.000 0.915 430 Q CB 2.335 31.058 28.738 -0.024 0.000 1.204 430 Q HN 0.340 nan 8.270 nan 0.000 0.421 431 I N 3.491 123.962 120.570 -0.166 0.000 2.498 431 I HA 0.347 4.516 4.170 -0.001 0.000 0.301 431 I C -1.781 174.102 176.117 -0.389 0.000 0.984 431 I CA -2.583 58.456 61.300 -0.434 0.000 1.204 431 I CB 0.389 38.186 38.000 -0.338 0.000 1.362 431 I HN 0.343 nan 8.210 nan 0.000 0.471 432 P HA 0.070 nan 4.420 nan 0.000 0.271 432 P C -0.573 176.612 177.300 -0.192 0.000 1.233 432 P CA -0.308 62.623 63.100 -0.282 0.000 0.789 432 P CB 0.374 31.929 31.700 -0.241 0.000 0.951 433 D N 1.176 121.513 120.400 -0.105 0.000 2.382 433 D HA 0.045 4.684 4.640 -0.001 0.000 0.259 433 D C 0.247 176.518 176.300 -0.047 0.000 1.224 433 D CA 0.088 54.048 54.000 -0.067 0.000 0.894 433 D CB -0.149 40.626 40.800 -0.042 0.000 1.127 433 D HN 0.302 nan 8.370 nan 0.000 0.487 434 I N 0.703 121.247 120.570 -0.042 0.000 3.491 434 I HA 0.189 4.359 4.170 -0.001 0.000 0.332 434 I C 1.013 177.125 176.117 -0.008 0.000 1.565 434 I CA -0.509 60.784 61.300 -0.011 0.000 1.050 434 I CB 0.308 38.311 38.000 0.005 0.000 1.348 434 I HN 0.146 nan 8.210 nan 0.000 0.506 435 S N -0.235 115.459 115.700 -0.011 0.000 2.522 435 S HA 0.048 4.517 4.470 -0.001 0.000 0.227 435 S C 1.036 175.637 174.600 0.003 0.000 0.986 435 S CA 0.645 58.841 58.200 -0.007 0.000 0.929 435 S CB -0.787 62.407 63.200 -0.009 0.000 0.769 435 S HN 0.699 nan 8.310 nan 0.000 0.529 436 T N -2.133 112.425 114.554 0.008 0.000 2.906 436 T HA 0.490 4.839 4.350 -0.001 0.000 0.295 436 T C 0.393 175.107 174.700 0.024 0.000 1.075 436 T CA -0.972 61.137 62.100 0.015 0.000 1.005 436 T CB 2.134 71.009 68.868 0.012 0.000 1.136 436 T HN 0.001 nan 8.240 nan 0.000 0.498 437 K N 0.440 120.859 120.400 0.032 0.000 2.020 437 K HA -0.249 4.070 4.320 -0.001 0.000 0.212 437 K C 1.951 178.574 176.600 0.038 0.000 1.050 437 K CA 2.324 58.637 56.287 0.043 0.000 0.929 437 K CB -0.309 32.221 32.500 0.050 0.000 0.714 437 K HN 0.768 nan 8.250 nan 0.000 0.443 438 E N 0.840 121.057 120.200 0.029 0.000 2.110 438 E HA -0.180 4.170 4.350 -0.001 0.000 0.193 438 E C 1.715 178.330 176.600 0.025 0.000 0.988 438 E CA 1.689 58.104 56.400 0.025 0.000 0.804 438 E CB 0.089 29.800 29.700 0.018 0.000 0.745 438 E HN 0.285 nan 8.360 nan 0.000 0.458 439 K N -0.352 120.061 120.400 0.022 0.000 2.097 439 K HA -0.038 4.281 4.320 -0.001 0.000 0.205 439 K C 2.126 178.746 176.600 0.033 0.000 1.050 439 K CA 1.053 57.352 56.287 0.020 0.000 0.938 439 K CB -0.162 32.344 32.500 0.010 0.000 0.718 439 K HN 0.222 nan 8.250 nan 0.000 0.442 440 A N 1.319 124.162 122.820 0.040 0.000 1.873 440 A HA -0.205 4.114 4.320 -0.001 0.000 0.215 440 A C 1.996 179.618 177.584 0.063 0.000 1.186 440 A CA 1.267 53.340 52.037 0.059 0.000 0.616 440 A CB -0.413 18.619 19.000 0.052 0.000 0.823 440 A HN 0.290 nan 8.150 nan 0.000 0.442 441 Q N -1.295 118.536 119.800 0.052 0.000 2.167 441 Q HA -0.228 4.111 4.340 -0.001 0.000 0.202 441 Q C 2.227 178.252 176.000 0.043 0.000 0.970 441 Q CA 1.549 57.380 55.803 0.048 0.000 0.855 441 Q CB -0.138 28.625 28.738 0.042 0.000 0.911 441 Q HN 0.713 nan 8.270 nan 0.000 0.438 442 Q N 0.674 120.498 119.800 0.040 0.000 2.172 442 Q HA -0.017 4.322 4.340 -0.001 0.000 0.200 442 Q C 1.756 177.786 176.000 0.049 0.000 0.964 442 Q CA 1.421 57.246 55.803 0.036 0.000 0.855 442 Q CB -0.248 28.507 28.738 0.027 0.000 0.918 442 Q HN 0.338 nan 8.270 nan 0.000 0.444 443 A N 0.627 123.487 122.820 0.065 0.000 2.067 443 A HA -0.036 4.283 4.320 -0.001 0.000 0.219 443 A C 1.786 179.441 177.584 0.118 0.000 1.158 443 A CA 1.266 53.363 52.037 0.100 0.000 0.661 443 A CB -0.818 18.263 19.000 0.135 0.000 0.801 443 A HN 0.621 nan 8.150 nan 0.000 0.452 444 I N -5.230 115.391 120.570 0.085 0.000 3.928 444 I HA 0.503 4.672 4.170 -0.001 0.000 0.335 444 I C 1.025 177.169 176.117 0.044 0.000 1.325 444 I CA 0.517 61.852 61.300 0.059 0.000 1.107 444 I CB -0.048 37.973 38.000 0.035 0.000 1.014 444 I HN 0.285 nan 8.210 nan 0.000 0.400 445 G N 2.078 110.905 108.800 0.045 0.000 2.136 445 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.242 445 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.242 445 G C -0.003 174.912 174.900 0.025 0.000 0.989 445 G CA 0.023 45.143 45.100 0.034 0.000 0.682 445 G HN 0.415 nan 8.290 nan 0.000 0.522 446 L N 0.625 121.863 121.223 0.025 0.000 2.367 446 L HA 0.272 4.611 4.340 -0.001 0.000 0.275 446 L C 0.721 177.599 176.870 0.013 0.000 1.129 446 L CA -0.660 54.190 54.840 0.016 0.000 0.839 446 L CB 0.789 42.857 42.059 0.016 0.000 1.133 446 L HN 0.154 nan 8.230 nan 0.000 0.453 447 N N 4.177 122.882 118.700 0.007 0.000 2.868 447 N HA 0.080 4.819 4.740 -0.001 0.000 0.252 447 N C 0.718 176.229 175.510 0.002 0.000 1.130 447 N CA -0.265 52.789 53.050 0.006 0.000 1.026 447 N CB 0.658 39.147 38.487 0.005 0.000 1.335 447 N HN 0.527 nan 8.380 nan 0.000 0.516 448 M N 0.344 119.947 119.600 0.005 0.000 2.460 448 M HA -0.066 4.414 4.480 -0.001 0.000 0.263 448 M C 1.576 177.877 176.300 0.001 0.000 1.071 448 M CA 0.808 56.109 55.300 0.002 0.000 1.096 448 M CB -0.494 32.111 32.600 0.007 0.000 1.408 448 M HN 0.590 nan 8.290 nan 0.000 0.463 449 E N 0.105 120.307 120.200 0.003 0.000 2.051 449 E HA -0.194 4.155 4.350 -0.001 0.000 0.189 449 E C 2.040 178.641 176.600 0.003 0.000 0.979 449 E CA 0.810 57.212 56.400 0.004 0.000 0.803 449 E CB 0.138 29.841 29.700 0.005 0.000 0.761 449 E HN 0.560 nan 8.360 nan 0.000 0.451 450 Q N 0.446 120.247 119.800 0.002 0.000 2.049 450 Q HA -0.133 4.207 4.340 -0.001 0.000 0.198 450 Q C 2.288 178.285 176.000 -0.004 0.000 0.971 450 Q CA 1.081 56.885 55.803 0.001 0.000 0.833 450 Q CB -0.010 28.728 28.738 0.001 0.000 0.896 450 Q HN 0.334 nan 8.270 nan 0.000 0.434 451 I N 0.829 121.393 120.570 -0.011 0.000 2.151 451 I HA -0.353 3.816 4.170 -0.001 0.000 0.243 451 I C 2.271 178.376 176.117 -0.020 0.000 1.080 451 I CA 1.599 62.885 61.300 -0.023 0.000 1.339 451 I CB -0.161 37.821 38.000 -0.030 0.000 1.039 451 I HN 0.176 nan 8.210 nan 0.000 0.409 452 K N 0.499 120.893 120.400 -0.011 0.000 2.097 452 K HA -0.097 4.222 4.320 -0.001 0.000 0.205 452 K C 2.200 178.805 176.600 0.007 0.000 1.050 452 K CA 1.355 57.640 56.287 -0.004 0.000 0.938 452 K CB -0.228 32.272 32.500 -0.000 0.000 0.718 452 K HN 0.328 nan 8.250 nan 0.000 0.442 453 A N 1.504 124.329 122.820 0.008 0.000 1.898 453 A HA -0.187 4.132 4.320 -0.001 0.000 0.216 453 A C 1.868 179.467 177.584 0.024 0.000 1.181 453 A CA 1.399 53.444 52.037 0.015 0.000 0.620 453 A CB -0.329 18.678 19.000 0.012 0.000 0.819 453 A HN 0.266 nan 8.150 nan 0.000 0.442 454 E N -0.533 119.679 120.200 0.020 0.000 2.077 454 E HA -0.223 4.126 4.350 -0.001 0.000 0.193 454 E C 2.069 178.705 176.600 0.059 0.000 0.989 454 E CA 1.453 57.872 56.400 0.031 0.000 0.800 454 E CB -0.089 29.616 29.700 0.008 0.000 0.746 454 E HN 0.491 nan 8.360 nan 0.000 0.452 455 K N 0.793 121.215 120.400 0.036 0.000 2.026 455 K HA -0.154 4.165 4.320 -0.001 0.000 0.208 455 K C 2.143 178.828 176.600 0.140 0.000 1.048 455 K CA 1.268 57.600 56.287 0.074 0.000 0.929 455 K CB 0.045 32.555 32.500 0.015 0.000 0.713 455 K HN -0.063 nan 8.250 nan 0.000 0.439 456 Q N 0.532 120.378 119.800 0.078 0.000 2.170 456 Q HA -0.160 4.179 4.340 -0.001 0.000 0.203 456 Q C 1.642 177.675 176.000 0.054 0.000 0.976 456 Q CA 1.672 57.512 55.803 0.061 0.000 0.858 456 Q CB -0.382 28.376 28.738 0.033 0.000 0.907 456 Q HN 0.503 nan 8.270 nan 0.000 0.433 457 D N -0.320 120.119 120.400 0.065 0.000 2.149 457 D HA -0.142 4.497 4.640 -0.001 0.000 0.201 457 D C 1.649 177.979 176.300 0.050 0.000 0.972 457 D CA 0.496 54.523 54.000 0.045 0.000 0.835 457 D CB -0.198 40.630 40.800 0.047 0.000 0.966 457 D HN 0.195 nan 8.370 nan 0.000 0.476 458 F N 0.821 120.745 119.950 -0.043 0.000 2.102 458 F HA -0.034 4.492 4.527 -0.001 0.000 0.298 458 F C 2.025 177.763 175.800 -0.104 0.000 1.105 458 F CA 1.336 59.292 58.000 -0.072 0.000 1.239 458 F CB -0.293 38.683 39.000 -0.041 0.000 0.991 458 F HN -0.049 nan 8.300 nan 0.000 0.474 459 I N 0.415 120.953 120.570 -0.053 0.000 2.226 459 I HA -0.301 3.868 4.170 -0.001 0.000 0.245 459 I C 2.339 178.334 176.117 -0.204 0.000 1.100 459 I CA 1.573 62.780 61.300 -0.156 0.000 1.374 459 I CB -0.492 37.536 38.000 0.046 0.000 1.057 459 I HN 0.114 nan 8.210 nan 0.000 0.413 460 K N 0.022 120.347 120.400 -0.124 0.000 2.057 460 K HA -0.147 4.172 4.320 -0.001 0.000 0.206 460 K C 2.136 178.644 176.600 -0.154 0.000 1.050 460 K CA 2.064 58.287 56.287 -0.106 0.000 0.935 460 K CB -0.121 32.346 32.500 -0.054 0.000 0.715 460 K HN 0.499 nan 8.250 nan 0.000 0.439 461 T N -2.850 111.583 114.554 -0.203 0.000 3.046 461 T HA 0.057 4.406 4.350 -0.001 0.000 0.242 461 T C 1.936 176.444 174.700 -0.320 0.000 1.018 461 T CA 0.266 62.247 62.100 -0.199 0.000 1.131 461 T CB -0.146 68.648 68.868 -0.124 0.000 0.904 461 T HN -0.116 nan 8.240 nan 0.000 0.459 462 V N 2.140 121.715 119.914 -0.565 0.000 2.346 462 V HA 0.005 4.124 4.120 -0.001 0.000 0.244 462 V C 2.748 178.271 176.094 -0.951 0.000 1.037 462 V CA 0.833 62.636 62.300 -0.830 0.000 1.029 462 V CB -0.600 30.505 31.823 -1.198 0.000 0.663 462 V HN 0.356 nan 8.190 nan 0.000 0.454 463 I N 0.538 120.561 120.570 -0.911 0.000 2.113 463 I HA -0.187 3.982 4.170 -0.001 0.000 0.242 463 I C 0.155 176.153 176.117 -0.197 0.000 1.064 463 I CA 2.094 63.088 61.300 -0.510 0.000 1.320 463 I CB -2.855 34.981 38.000 -0.274 0.000 1.028 463 I HN 0.327 nan 8.210 nan 0.000 0.406 464 P HA -0.170 nan 4.420 nan 0.000 0.216 464 P C 1.801 179.080 177.300 -0.035 0.000 1.150 464 P CA 1.456 64.514 63.100 -0.070 0.000 0.837 464 P CB -0.118 31.535 31.700 -0.078 0.000 0.786 465 Q N -2.071 117.679 119.800 -0.083 0.000 2.084 465 Q HA -0.169 4.170 4.340 -0.001 0.000 0.202 465 Q C 2.004 178.095 176.000 0.153 0.000 0.978 465 Q CA 1.185 56.988 55.803 -0.000 0.000 0.844 465 Q CB -0.485 28.228 28.738 -0.043 0.000 0.898 465 Q HN 0.321 nan 8.270 nan 0.000 0.426 466 W N 1.487 122.753 121.300 -0.058 0.000 2.358 466 W HA -0.123 4.536 4.660 -0.001 0.000 0.303 466 W C 1.840 178.328 176.519 -0.052 0.000 1.208 466 W CA 0.862 58.173 57.345 -0.057 0.000 1.274 466 W CB -0.611 28.815 29.460 -0.057 0.000 1.138 466 W HN 0.269 nan 8.180 nan 0.000 0.515 467 E N -0.261 120.055 120.200 0.193 0.000 2.072 467 E HA -0.191 4.158 4.350 -0.001 0.000 0.190 467 E C 1.934 178.570 176.600 0.060 0.000 0.982 467 E CA 1.157 57.617 56.400 0.100 0.000 0.803 467 E CB -0.354 29.393 29.700 0.079 0.000 0.755 467 E HN 0.326 nan 8.360 nan 0.000 0.453 468 E N 1.213 121.447 120.200 0.056 0.000 2.058 468 E HA -0.305 4.044 4.350 -0.001 0.000 0.194 468 E C 2.220 178.839 176.600 0.030 0.000 0.997 468 E CA 1.424 57.845 56.400 0.034 0.000 0.801 468 E CB 0.024 29.741 29.700 0.028 0.000 0.746 468 E HN 0.188 nan 8.360 nan 0.000 0.450 469 Q N -0.173 119.654 119.800 0.045 0.000 2.079 469 Q HA -0.169 4.170 4.340 -0.001 0.000 0.200 469 Q C 2.057 178.055 176.000 -0.004 0.000 0.974 469 Q CA 1.350 57.166 55.803 0.022 0.000 0.840 469 Q CB -0.173 28.584 28.738 0.032 0.000 0.898 469 Q HN 0.333 nan 8.270 nan 0.000 0.430 470 A N 1.327 124.144 122.820 -0.004 0.000 1.883 470 A HA -0.242 4.077 4.320 -0.001 0.000 0.217 470 A C 2.084 179.655 177.584 -0.021 0.000 1.186 470 A CA 1.709 53.728 52.037 -0.030 0.000 0.624 470 A CB -0.562 18.421 19.000 -0.029 0.000 0.822 470 A HN 0.395 nan 8.150 nan 0.000 0.444 471 R N -0.756 119.741 120.500 -0.005 0.000 2.070 471 R HA -0.151 4.188 4.340 -0.001 0.000 0.233 471 R C 2.332 178.625 176.300 -0.011 0.000 1.137 471 R CA 1.586 57.683 56.100 -0.005 0.000 0.945 471 R CB -0.376 29.927 30.300 0.004 0.000 0.845 471 R HN 0.463 nan 8.270 nan 0.000 0.430 472 K N 1.322 121.718 120.400 -0.008 0.000 2.089 472 K HA -0.167 4.153 4.320 -0.001 0.000 0.210 472 K C 1.329 177.918 176.600 -0.019 0.000 1.048 472 K CA 1.722 58.003 56.287 -0.011 0.000 0.926 472 K CB -0.214 32.283 32.500 -0.006 0.000 0.714 472 K HN 0.067 nan 8.250 nan 0.000 0.448 473 N N -0.459 118.226 118.700 -0.025 0.000 2.461 473 N HA 0.076 4.816 4.740 -0.001 0.000 0.188 473 N C 0.441 175.928 175.510 -0.039 0.000 1.134 473 N CA 0.999 54.028 53.050 -0.035 0.000 0.878 473 N CB 0.555 39.015 38.487 -0.045 0.000 0.972 473 N HN 0.471 nan 8.380 nan 0.000 0.456 474 G N 0.348 109.128 108.800 -0.034 0.000 2.143 474 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.248 474 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.248 474 G C 0.740 175.615 174.900 -0.042 0.000 0.991 474 G CA 0.332 45.411 45.100 -0.036 0.000 0.689 474 G HN 0.387 nan 8.290 nan 0.000 0.522 475 L N -1.480 119.717 121.223 -0.045 0.000 2.416 475 L HA 0.492 4.831 4.340 -0.001 0.000 0.216 475 L C 0.889 177.737 176.870 -0.037 0.000 1.098 475 L CA 0.281 55.089 54.840 -0.053 0.000 0.840 475 L CB 0.252 42.266 42.059 -0.075 0.000 0.981 475 L HN 0.294 nan 8.230 nan 0.000 0.462 476 L N -1.358 119.851 121.223 -0.023 0.000 2.436 476 L HA 0.442 4.781 4.340 -0.001 0.000 0.268 476 L C 0.254 177.126 176.870 0.003 0.000 0.974 476 L CA -0.128 54.711 54.840 -0.003 0.000 0.826 476 L CB 1.925 43.987 42.059 0.004 0.000 1.291 476 L HN -0.218 nan 8.230 nan 0.000 0.406 477 S N 0.000 115.709 115.700 0.015 0.000 2.498 477 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 477 S CA 0.000 58.209 58.200 0.015 0.000 1.107 477 S CB 0.000 63.220 63.200 0.034 0.000 0.593 477 S HN 0.000 nan 8.310 nan 0.000 0.517