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 2rdz_1_B 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 0.000 174.680 174.700 -0.033 0.000 1.109 37 T CA 0.000 62.078 62.100 -0.036 0.000 1.349 37 T CB 0.000 68.847 68.868 -0.035 0.000 0.612 38 V N 2.835 122.717 119.914 -0.053 0.000 2.529 38 V HA 0.519 4.638 4.120 -0.003 0.000 0.292 38 V C 0.350 176.433 176.094 -0.018 0.000 1.028 38 V CA 0.202 62.471 62.300 -0.052 0.000 1.074 38 V CB 0.906 32.676 31.823 -0.087 0.000 0.958 38 V HN 0.538 nan 8.190 nan 0.000 0.481 39 E N 4.482 124.708 120.200 0.043 0.000 2.063 39 E HA 0.549 4.898 4.350 -0.003 0.000 0.265 39 E C 0.513 177.174 176.600 0.102 0.000 0.919 39 E CA 0.006 56.451 56.400 0.074 0.000 0.756 39 E CB 1.189 30.972 29.700 0.139 0.000 1.120 39 E HN 0.673 nan 8.360 nan 0.000 0.414 40 A N 5.192 128.029 122.820 0.028 0.000 2.169 40 A HA 0.050 4.369 4.320 -0.003 0.000 0.212 40 A C 0.466 178.084 177.584 0.056 0.000 1.153 40 A CA 0.238 52.291 52.037 0.027 0.000 0.756 40 A CB -0.039 18.947 19.000 -0.023 0.000 0.813 40 A HN 0.441 nan 8.150 nan 0.000 0.471 41 K N 1.820 122.242 120.400 0.037 0.000 2.183 41 K HA 0.149 4.467 4.320 -0.003 0.000 0.272 41 K C -0.060 176.575 176.600 0.058 0.000 1.113 41 K CA -0.422 55.884 56.287 0.031 0.000 0.949 41 K CB 0.289 32.774 32.500 -0.026 0.000 1.365 41 K HN 0.289 nan 8.250 nan 0.000 0.420 42 N N 2.639 121.419 118.700 0.133 0.000 2.137 42 N HA -0.222 4.516 4.740 -0.003 0.000 0.190 42 N C 1.392 177.025 175.510 0.205 0.000 1.017 42 N CA 1.342 54.484 53.050 0.154 0.000 0.859 42 N CB 0.154 38.586 38.487 -0.091 0.000 1.002 42 N HN 0.633 nan 8.380 nan 0.000 0.428 43 E N 0.861 121.152 120.200 0.151 0.000 2.333 43 E HA -0.114 4.234 4.350 -0.003 0.000 0.198 43 E C 1.191 177.643 176.600 -0.246 0.000 1.007 43 E CA 0.883 57.247 56.400 -0.060 0.000 0.845 43 E CB -0.917 28.793 29.700 0.016 0.000 0.766 43 E HN 0.189 nan 8.360 nan 0.000 0.507 44 T N 0.897 115.290 114.554 -0.269 0.000 2.737 44 T HA -0.145 4.204 4.350 -0.003 0.000 0.269 44 T C 1.017 175.378 174.700 -0.566 0.000 1.040 44 T CA 1.593 63.400 62.100 -0.489 0.000 1.142 44 T CB -0.325 68.103 68.868 -0.734 0.000 0.861 44 T HN 0.232 nan 8.240 nan 0.000 0.456 45 F N 0.652 120.541 119.950 -0.103 0.000 2.776 45 F HA 0.467 4.992 4.527 -0.003 0.000 0.300 45 F C 2.216 177.920 175.800 -0.160 0.000 1.116 45 F CA -0.393 57.591 58.000 -0.027 0.000 1.375 45 F CB -0.680 38.397 39.000 0.128 0.000 1.109 45 F HN 0.083 nan 8.300 nan 0.000 0.585 46 A N 1.355 123.966 122.820 -0.348 0.000 1.873 46 A HA -0.154 4.164 4.320 -0.003 0.000 0.218 46 A C -0.089 177.333 177.584 -0.271 0.000 1.193 46 A CA 1.792 53.461 52.037 -0.613 0.000 0.629 46 A CB -1.917 16.414 19.000 -1.116 0.000 0.826 46 A HN 0.207 nan 8.150 nan 0.000 0.447 47 P HA -0.117 nan 4.420 nan 0.000 0.218 47 P C 1.520 178.700 177.300 -0.201 0.000 1.149 47 P CA 1.171 64.162 63.100 -0.182 0.000 0.817 47 P CB -0.041 31.559 31.700 -0.168 0.000 0.785 48 Q N -1.710 117.932 119.800 -0.263 0.000 2.212 48 Q HA -0.047 4.291 4.340 -0.003 0.000 0.199 48 Q C 0.198 175.800 176.000 -0.662 0.000 0.950 48 Q CA 0.948 56.466 55.803 -0.475 0.000 0.863 48 Q CB -0.002 28.381 28.738 -0.592 0.000 0.944 48 Q HN 0.518 nan 8.270 nan 0.000 0.465 49 H N -0.663 118.346 119.070 -0.101 0.000 2.439 49 H HA 0.135 4.689 4.556 -0.003 0.000 0.230 49 H C -1.817 173.465 175.328 -0.077 0.000 1.420 49 H CA -1.555 54.413 56.048 -0.133 0.000 1.305 49 H CB 0.809 30.452 29.762 -0.198 0.000 1.667 49 H HN 0.118 nan 8.280 nan 0.000 0.515 50 P HA -0.173 nan 4.420 nan 0.000 0.217 50 P C 0.724 178.011 177.300 -0.021 0.000 1.150 50 P CA 1.206 64.311 63.100 0.009 0.000 0.832 50 P CB 0.679 32.351 31.700 -0.046 0.000 0.787 51 D N -0.105 120.179 120.400 -0.193 0.000 2.117 51 D HA -0.140 4.499 4.640 -0.003 0.000 0.198 51 D C 2.160 178.292 176.300 -0.282 0.000 0.982 51 D CA 1.217 54.926 54.000 -0.485 0.000 0.828 51 D CB -0.410 39.708 40.800 -1.137 0.000 0.967 51 D HN 0.195 nan 8.370 nan 0.000 0.464 52 Q N -0.365 119.340 119.800 -0.158 0.000 2.049 52 Q HA -0.116 4.222 4.340 -0.003 0.000 0.198 52 Q C 2.012 177.981 176.000 -0.052 0.000 0.971 52 Q CA 0.826 56.505 55.803 -0.207 0.000 0.833 52 Q CB -0.549 27.888 28.738 -0.502 0.000 0.896 52 Q HN 0.421 nan 8.270 nan 0.000 0.434 53 Y N 0.674 120.949 120.300 -0.041 0.000 2.145 53 Y HA -0.199 4.349 4.550 -0.003 0.000 0.286 53 Y C 1.641 177.704 175.900 0.272 0.000 1.145 53 Y CA 1.441 59.607 58.100 0.110 0.000 1.148 53 Y CB -0.086 38.418 38.460 0.074 0.000 0.981 53 Y HN 0.035 nan 8.280 nan 0.000 0.507 54 L N -0.318 121.042 121.223 0.229 0.000 2.093 54 L HA -0.210 4.128 4.340 -0.003 0.000 0.208 54 L C 2.675 179.610 176.870 0.109 0.000 1.085 54 L CA 1.587 56.518 54.840 0.151 0.000 0.755 54 L CB -0.772 41.373 42.059 0.143 0.000 0.904 54 L HN 0.365 nan 8.230 nan 0.000 0.435 55 S N -1.164 114.639 115.700 0.172 0.000 2.387 55 S HA -0.233 4.235 4.470 -0.003 0.000 0.226 55 S C 1.660 176.395 174.600 0.225 0.000 1.026 55 S CA 0.532 58.866 58.200 0.223 0.000 0.972 55 S CB -0.934 62.482 63.200 0.360 0.000 0.814 55 S HN 0.588 nan 8.310 nan 0.000 0.477 56 W N 2.831 124.173 121.300 0.071 0.000 2.318 56 W HA -0.127 4.532 4.660 -0.003 0.000 0.313 56 W C 2.280 178.756 176.519 -0.072 0.000 1.221 56 W CA 1.865 59.239 57.345 0.049 0.000 1.266 56 W CB -0.329 29.132 29.460 0.002 0.000 1.150 56 W HN 0.261 nan 8.180 nan 0.000 0.496 57 K N 0.126 120.395 120.400 -0.218 0.000 2.209 57 K HA -0.125 4.193 4.320 -0.003 0.000 0.204 57 K C 1.962 178.348 176.600 -0.358 0.000 1.048 57 K CA 1.353 57.326 56.287 -0.524 0.000 0.940 57 K CB -0.449 31.876 32.500 -0.291 0.000 0.729 57 K HN 0.179 nan 8.250 nan 0.000 0.451 58 A N 0.620 123.339 122.820 -0.169 0.000 2.235 58 A HA -0.054 4.264 4.320 -0.003 0.000 0.208 58 A C 1.765 179.292 177.584 -0.095 0.000 1.172 58 A CA 1.345 53.332 52.037 -0.084 0.000 0.786 58 A CB -0.683 18.320 19.000 0.006 0.000 0.804 58 A HN 0.554 nan 8.150 nan 0.000 0.479 59 T N -1.701 112.744 114.554 -0.181 0.000 3.051 59 T HA -0.130 4.219 4.350 -0.003 0.000 0.269 59 T C 1.822 176.458 174.700 -0.107 0.000 1.127 59 T CA 1.478 63.499 62.100 -0.133 0.000 1.107 59 T CB -0.769 67.996 68.868 -0.173 0.000 0.898 59 T HN 0.674 nan 8.240 nan 0.000 0.517 60 S N 1.538 117.100 115.700 -0.230 0.000 2.469 60 S HA -0.113 4.356 4.470 -0.003 0.000 0.238 60 S C 1.738 176.429 174.600 0.151 0.000 0.998 60 S CA 0.874 58.943 58.200 -0.218 0.000 0.957 60 S CB -0.535 62.492 63.200 -0.289 0.000 0.764 60 S HN 0.724 nan 8.310 nan 0.000 0.514 61 E N 1.073 121.325 120.200 0.087 0.000 2.274 61 E HA -0.044 4.304 4.350 -0.003 0.000 0.194 61 E C 0.576 177.255 176.600 0.131 0.000 0.996 61 E CA 0.575 57.038 56.400 0.106 0.000 0.840 61 E CB -0.094 29.640 29.700 0.057 0.000 0.772 61 E HN 0.720 nan 8.360 nan 0.000 0.491 62 Q N 0.649 120.553 119.800 0.174 0.000 2.835 62 Q HA 0.097 4.435 4.340 -0.003 0.000 0.235 62 Q C 0.413 176.503 176.000 0.150 0.000 1.313 62 Q CA -0.211 55.672 55.803 0.133 0.000 1.053 62 Q CB 0.631 29.430 28.738 0.101 0.000 1.443 62 Q HN 0.097 nan 8.270 nan 0.000 0.576 63 S N -0.696 115.009 115.700 0.008 0.000 2.512 63 S HA 0.026 4.494 4.470 -0.003 0.000 0.216 63 S C 0.536 174.923 174.600 -0.355 0.000 1.006 63 S CA -0.462 57.540 58.200 -0.330 0.000 0.915 63 S CB 0.301 63.409 63.200 -0.154 0.000 0.824 63 S HN 0.540 nan 8.310 nan 0.000 0.497 64 E N 2.165 122.259 120.200 -0.176 0.000 2.417 64 E HA 0.090 4.438 4.350 -0.003 0.000 0.261 64 E C -0.291 176.205 176.600 -0.174 0.000 1.000 64 E CA -0.159 56.152 56.400 -0.148 0.000 0.919 64 E CB 0.448 30.097 29.700 -0.085 0.000 0.955 64 E HN 0.306 nan 8.360 nan 0.000 0.455 65 R N 4.544 124.940 120.500 -0.173 0.000 2.287 65 R HA 0.250 4.588 4.340 -0.003 0.000 0.316 65 R C -1.415 174.813 176.300 -0.119 0.000 1.050 65 R CA -0.579 55.425 56.100 -0.159 0.000 0.983 65 R CB 0.814 31.011 30.300 -0.172 0.000 1.140 65 R HN 0.289 nan 8.270 nan 0.000 0.528 66 V N 3.872 123.714 119.914 -0.120 0.000 2.461 66 V HA 0.052 4.170 4.120 -0.003 0.000 0.275 66 V C 0.204 176.236 176.094 -0.104 0.000 1.047 66 V CA -0.480 61.761 62.300 -0.099 0.000 0.955 66 V CB 1.314 33.079 31.823 -0.096 0.000 0.988 66 V HN 0.660 nan 8.190 nan 0.000 0.471 67 D N 4.182 124.544 120.400 -0.064 0.000 2.344 67 D HA 0.280 4.918 4.640 -0.003 0.000 0.253 67 D C 0.864 177.158 176.300 -0.010 0.000 1.255 67 D CA 0.275 54.252 54.000 -0.039 0.000 0.894 67 D CB 1.664 42.458 40.800 -0.010 0.000 1.067 67 D HN 0.600 nan 8.370 nan 0.000 0.492 68 A N 4.541 127.345 122.820 -0.028 0.000 1.968 68 A HA -0.061 4.257 4.320 -0.003 0.000 0.217 68 A C 2.285 179.989 177.584 0.200 0.000 1.169 68 A CA 0.566 52.642 52.037 0.065 0.000 0.638 68 A CB -0.261 18.722 19.000 -0.028 0.000 0.812 68 A HN 0.697 nan 8.150 nan 0.000 0.446 69 L N -0.814 120.547 121.223 0.231 0.000 2.093 69 L HA -0.167 4.171 4.340 -0.003 0.000 0.208 69 L C 3.060 180.006 176.870 0.127 0.000 1.085 69 L CA 1.004 55.980 54.840 0.226 0.000 0.755 69 L CB -0.612 41.587 42.059 0.233 0.000 0.904 69 L HN 0.435 nan 8.230 nan 0.000 0.435 70 A N 0.036 122.909 122.820 0.089 0.000 1.902 70 A HA -0.252 4.066 4.320 -0.003 0.000 0.217 70 A C 2.286 179.901 177.584 0.051 0.000 1.181 70 A CA 1.828 53.898 52.037 0.055 0.000 0.623 70 A CB -0.471 18.549 19.000 0.033 0.000 0.818 70 A HN 0.483 nan 8.150 nan 0.000 0.443 71 E N -0.900 119.335 120.200 0.059 0.000 2.208 71 E HA -0.167 4.182 4.350 -0.003 0.000 0.193 71 E C -0.440 176.200 176.600 0.068 0.000 0.988 71 E CA 1.079 57.512 56.400 0.055 0.000 0.828 71 E CB 0.113 29.847 29.700 0.055 0.000 0.763 71 E HN 0.384 nan 8.360 nan 0.000 0.478 72 D N -0.776 119.679 120.400 0.092 0.000 2.429 72 D HA 0.178 4.817 4.640 -0.003 0.000 0.255 72 D C -2.281 174.060 176.300 0.068 0.000 1.257 72 D CA -2.108 51.942 54.000 0.083 0.000 0.890 72 D CB 1.406 42.277 40.800 0.118 0.000 1.267 72 D HN -0.109 nan 8.370 nan 0.000 0.521 73 P HA -0.045 nan 4.420 nan 0.000 0.222 73 P C 1.192 178.492 177.300 0.001 0.000 1.147 73 P CA 0.684 63.806 63.100 0.036 0.000 0.790 73 P CB 0.295 32.011 31.700 0.028 0.000 0.780 74 R N -0.432 120.048 120.500 -0.033 0.000 2.139 74 R HA -0.129 4.209 4.340 -0.003 0.000 0.243 74 R C 2.132 178.318 176.300 -0.191 0.000 1.145 74 R CA 1.163 57.203 56.100 -0.100 0.000 0.976 74 R CB -1.215 29.006 30.300 -0.132 0.000 0.866 74 R HN 0.269 nan 8.270 nan 0.000 0.449 75 L N 0.240 121.345 121.223 -0.196 0.000 2.079 75 L HA -0.194 4.144 4.340 -0.003 0.000 0.210 75 L C 2.326 179.047 176.870 -0.247 0.000 1.081 75 L CA 0.991 55.571 54.840 -0.433 0.000 0.752 75 L CB -0.593 41.287 42.059 -0.299 0.000 0.896 75 L HN 0.043 nan 8.230 nan 0.000 0.433 76 V N -0.070 119.835 119.914 -0.016 0.000 2.332 76 V HA -0.282 3.837 4.120 -0.003 0.000 0.248 76 V C 2.429 178.534 176.094 0.018 0.000 1.055 76 V CA 1.446 63.792 62.300 0.077 0.000 1.038 76 V CB -0.412 31.461 31.823 0.083 0.000 0.651 76 V HN 0.284 nan 8.190 nan 0.000 0.450 77 I N -0.230 120.307 120.570 -0.056 0.000 2.202 77 I HA -0.166 4.002 4.170 -0.003 0.000 0.242 77 I C 2.384 178.351 176.117 -0.251 0.000 1.091 77 I CA 1.559 62.784 61.300 -0.126 0.000 1.368 77 I CB -1.274 36.689 38.000 -0.061 0.000 1.058 77 I HN 0.253 nan 8.210 nan 0.000 0.410 78 L N -1.054 119.989 121.223 -0.300 0.000 2.083 78 L HA -0.190 4.148 4.340 -0.003 0.000 0.209 78 L C 1.838 178.707 176.870 -0.002 0.000 1.083 78 L CA 1.210 55.849 54.840 -0.334 0.000 0.752 78 L CB -0.570 41.125 42.059 -0.607 0.000 0.899 78 L HN 0.383 nan 8.230 nan 0.000 0.433 79 W N 0.534 121.872 121.300 0.064 0.000 3.330 79 W HA 0.379 5.038 4.660 -0.002 0.000 0.348 79 W C 0.904 177.435 176.519 0.020 0.000 1.205 79 W CA -1.244 56.125 57.345 0.040 0.000 1.841 79 W CB -0.944 28.486 29.460 -0.049 0.000 1.084 79 W HN -0.061 nan 8.180 nan 0.000 0.665 80 A N 0.587 123.538 122.820 0.217 0.000 2.566 80 A HA 0.393 4.711 4.320 -0.003 0.000 0.245 80 A C 1.519 179.270 177.584 0.278 0.000 1.056 80 A CA 1.588 53.709 52.037 0.139 0.000 0.757 80 A CB -0.343 18.647 19.000 -0.018 0.000 0.979 80 A HN 0.936 nan 8.150 nan 0.000 0.508 81 G N 0.343 109.249 108.800 0.177 0.000 2.175 81 G HA2 -0.227 3.732 3.960 -0.003 0.000 0.244 81 G HA3 -0.227 3.732 3.960 -0.003 0.000 0.244 81 G C -0.092 174.876 174.900 0.113 0.000 0.982 81 G CA 0.593 45.829 45.100 0.227 0.000 0.641 81 G HN 1.313 nan 8.290 nan 0.000 0.527 82 Y N 0.158 120.223 120.300 -0.391 0.000 2.524 82 Y HA 0.604 5.152 4.550 -0.003 0.000 0.344 82 Y C -1.847 173.857 175.900 -0.326 0.000 1.012 82 Y CA -2.123 55.579 58.100 -0.662 0.000 1.068 82 Y CB 2.128 39.625 38.460 -1.606 0.000 1.249 82 Y HN -0.069 nan 8.280 nan 0.000 0.468 83 P HA -0.149 nan 4.420 nan 0.000 0.219 83 P C 1.136 178.227 177.300 -0.348 0.000 1.146 83 P CA 1.594 64.416 63.100 -0.463 0.000 0.808 83 P CB 0.021 31.358 31.700 -0.604 0.000 0.779 84 F N 0.055 119.719 119.950 -0.475 0.000 2.451 84 F HA -0.128 4.398 4.527 -0.003 0.000 0.299 84 F C 2.306 178.136 175.800 0.051 0.000 1.101 84 F CA 1.510 59.306 58.000 -0.340 0.000 1.436 84 F CB -1.022 37.418 39.000 -0.934 0.000 1.074 84 F HN 0.012 nan 8.300 nan 0.000 0.553 85 S N -0.379 115.452 115.700 0.217 0.000 2.481 85 S HA -0.074 4.394 4.470 -0.003 0.000 0.231 85 S C 1.959 176.635 174.600 0.127 0.000 0.996 85 S CA 0.394 58.736 58.200 0.237 0.000 0.942 85 S CB -0.266 63.037 63.200 0.172 0.000 0.768 85 S HN 0.386 nan 8.310 nan 0.000 0.520 86 R N 0.696 121.216 120.500 0.033 0.000 2.090 86 R HA 0.282 4.621 4.340 -0.003 0.000 0.219 86 R C -0.363 175.940 176.300 0.004 0.000 1.100 86 R CA 1.022 57.117 56.100 -0.009 0.000 0.991 86 R CB 0.077 30.326 30.300 -0.084 0.000 0.893 86 R HN 0.357 nan 8.270 nan 0.000 0.443 87 D N -1.261 119.133 120.400 -0.010 0.000 2.871 87 D HA 0.131 4.769 4.640 -0.003 0.000 0.209 87 D C -2.049 174.281 176.300 0.050 0.000 1.292 87 D CA -0.549 53.451 54.000 -0.000 0.000 0.869 87 D CB 1.155 41.903 40.800 -0.087 0.000 1.663 87 D HN -0.093 nan 8.370 nan 0.000 0.557 88 Y N 3.611 123.912 120.300 0.001 0.000 2.287 88 Y HA 0.421 4.969 4.550 -0.003 0.000 0.321 88 Y C -1.664 174.302 175.900 0.110 0.000 1.173 88 Y CA -0.698 57.438 58.100 0.060 0.000 1.124 88 Y CB 0.842 39.483 38.460 0.301 0.000 1.201 88 Y HN 0.212 nan 8.280 nan 0.000 0.421 89 N N 4.965 123.480 118.700 -0.307 0.000 2.404 89 N HA 0.403 5.141 4.740 -0.003 0.000 0.297 89 N C -0.991 174.227 175.510 -0.486 0.000 1.163 89 N CA -0.883 51.969 53.050 -0.330 0.000 0.864 89 N CB 1.881 40.268 38.487 -0.165 0.000 1.247 89 N HN 0.552 nan 8.380 nan 0.000 0.510 90 K N 1.106 121.266 120.400 -0.399 0.000 2.319 90 K HA 0.215 4.533 4.320 -0.003 0.000 0.265 90 K C -2.046 174.411 176.600 -0.238 0.000 1.000 90 K CA -0.925 55.091 56.287 -0.452 0.000 0.943 90 K CB -0.103 32.132 32.500 -0.442 0.000 0.950 90 K HN 0.380 nan 8.250 nan 0.000 0.485 91 P HA 0.079 nan 4.420 nan 0.000 0.274 91 P C -0.688 176.602 177.300 -0.016 0.000 1.231 91 P CA -0.112 62.986 63.100 -0.004 0.000 0.790 91 P CB 0.737 32.501 31.700 0.106 0.000 0.951 92 R N 0.162 120.684 120.500 0.036 0.000 3.236 92 R HA 0.747 5.085 4.340 -0.003 0.000 0.234 92 R C 0.313 176.702 176.300 0.147 0.000 1.541 92 R CA -1.049 55.081 56.100 0.049 0.000 1.038 92 R CB -0.334 29.938 30.300 -0.047 0.000 1.587 92 R HN 0.359 nan 8.270 nan 0.000 0.515 93 G N -0.607 108.343 108.800 0.250 0.000 2.484 93 G HA2 0.027 3.985 3.960 -0.003 0.000 0.235 93 G HA3 0.027 3.985 3.960 -0.003 0.000 0.235 93 G C 0.082 175.101 174.900 0.199 0.000 1.282 93 G CA -0.225 44.983 45.100 0.181 0.000 0.857 93 G HN 0.727 nan 8.290 nan 0.000 0.571 94 H N 1.543 120.633 119.070 0.035 0.000 2.394 94 H HA -0.238 4.316 4.556 -0.003 0.000 0.297 94 H C 2.805 178.070 175.328 -0.106 0.000 1.113 94 H CA 1.083 57.131 56.048 -0.001 0.000 1.277 94 H CB 0.261 30.019 29.762 -0.007 0.000 1.370 94 H HN 0.592 nan 8.280 nan 0.000 0.506 95 A N 0.658 123.362 122.820 -0.192 0.000 2.032 95 A HA -0.185 4.134 4.320 -0.003 0.000 0.221 95 A C 1.461 178.751 177.584 -0.491 0.000 1.165 95 A CA 1.386 53.128 52.037 -0.492 0.000 0.645 95 A CB -0.616 17.912 19.000 -0.787 0.000 0.807 95 A HN 0.342 nan 8.150 nan 0.000 0.453 96 F N -0.895 119.074 119.950 0.031 0.000 2.727 96 F HA 0.348 4.874 4.527 -0.003 0.000 0.302 96 F C 2.289 178.147 175.800 0.097 0.000 1.097 96 F CA -0.097 57.938 58.000 0.058 0.000 1.330 96 F CB -0.350 38.673 39.000 0.038 0.000 1.084 96 F HN 0.226 nan 8.300 nan 0.000 0.578 97 A N 0.268 123.222 122.820 0.223 0.000 1.873 97 A HA -0.173 4.145 4.320 -0.003 0.000 0.218 97 A C 2.368 180.099 177.584 0.244 0.000 1.193 97 A CA 2.361 54.524 52.037 0.210 0.000 0.629 97 A CB -1.129 17.971 19.000 0.167 0.000 0.826 97 A HN 0.155 nan 8.150 nan 0.000 0.447 98 V N 0.074 120.143 119.914 0.257 0.000 2.295 98 V HA -0.238 3.881 4.120 -0.003 0.000 0.246 98 V C 3.031 179.341 176.094 0.360 0.000 1.049 98 V CA 2.569 65.080 62.300 0.352 0.000 1.024 98 V CB -1.295 30.711 31.823 0.305 0.000 0.648 98 V HN 0.851 nan 8.190 nan 0.000 0.447 99 T N -1.374 113.357 114.554 0.295 0.000 2.788 99 T HA -0.235 4.113 4.350 -0.003 0.000 0.268 99 T C 1.594 176.446 174.700 0.253 0.000 1.044 99 T CA 1.919 64.192 62.100 0.287 0.000 1.139 99 T CB -0.404 68.630 68.868 0.276 0.000 0.867 99 T HN 0.450 nan 8.240 nan 0.000 0.454 100 D N 0.468 121.004 120.400 0.227 0.000 2.123 100 D HA -0.008 4.630 4.640 -0.003 0.000 0.200 100 D C 2.254 178.612 176.300 0.097 0.000 0.976 100 D CA 0.822 54.907 54.000 0.142 0.000 0.831 100 D CB -0.649 40.225 40.800 0.123 0.000 0.974 100 D HN 0.331 nan 8.370 nan 0.000 0.469 101 V N 0.947 120.940 119.914 0.132 0.000 2.427 101 V HA -0.221 3.897 4.120 -0.003 0.000 0.248 101 V C 2.259 178.413 176.094 0.099 0.000 1.051 101 V CA 1.601 63.920 62.300 0.030 0.000 1.048 101 V CB -0.117 31.731 31.823 0.042 0.000 0.666 101 V HN 0.082 nan 8.190 nan 0.000 0.456 102 R N -0.340 120.391 120.500 0.386 0.000 2.081 102 R HA -0.121 4.217 4.340 -0.003 0.000 0.235 102 R C 2.155 178.690 176.300 0.391 0.000 1.131 102 R CA 1.943 58.409 56.100 0.611 0.000 0.960 102 R CB -0.182 30.480 30.300 0.603 0.000 0.856 102 R HN 0.609 nan 8.270 nan 0.000 0.436 103 E N -0.304 120.025 120.200 0.215 0.000 2.400 103 E HA -0.013 4.336 4.350 -0.003 0.000 0.195 103 E C 0.419 177.036 176.600 0.027 0.000 1.012 103 E CA 0.080 56.564 56.400 0.139 0.000 0.875 103 E CB 0.383 30.150 29.700 0.112 0.000 0.859 103 E HN 0.057 nan 8.360 nan 0.000 0.498 104 T N 0.592 115.116 114.554 -0.051 0.000 2.940 104 T HA 0.015 4.363 4.350 -0.003 0.000 0.309 104 T C 1.336 175.925 174.700 -0.184 0.000 1.056 104 T CA -0.176 61.845 62.100 -0.133 0.000 1.137 104 T CB 0.482 69.227 68.868 -0.205 0.000 0.976 104 T HN 0.065 nan 8.240 nan 0.000 0.547 105 L N 4.216 125.343 121.223 -0.161 0.000 2.349 105 L HA -0.077 4.261 4.340 -0.003 0.000 0.220 105 L C 2.914 179.623 176.870 -0.269 0.000 1.130 105 L CA 1.058 55.792 54.840 -0.177 0.000 0.791 105 L CB -0.441 41.544 42.059 -0.124 0.000 0.918 105 L HN 0.697 nan 8.230 nan 0.000 0.444 106 R N -0.036 120.259 120.500 -0.343 0.000 2.120 106 R HA -0.129 4.209 4.340 -0.003 0.000 0.234 106 R C 2.175 178.184 176.300 -0.485 0.000 1.123 106 R CA 1.913 57.751 56.100 -0.438 0.000 0.975 106 R CB -0.646 29.320 30.300 -0.555 0.000 0.866 106 R HN 0.507 nan 8.270 nan 0.000 0.446 107 T N -2.324 111.870 114.554 -0.600 0.000 3.100 107 T HA 0.244 4.593 4.350 -0.003 0.000 0.253 107 T C 1.145 175.488 174.700 -0.596 0.000 1.118 107 T CA 0.221 61.812 62.100 -0.848 0.000 1.058 107 T CB 0.238 68.092 68.868 -1.690 0.000 0.953 107 T HN 0.465 nan 8.240 nan 0.000 0.515 108 G N 1.488 110.026 108.800 -0.436 0.000 2.601 108 G HA2 0.119 4.077 3.960 -0.003 0.000 0.252 108 G HA3 0.119 4.077 3.960 -0.003 0.000 0.252 108 G C 0.110 174.724 174.900 -0.476 0.000 1.294 108 G CA -0.214 44.685 45.100 -0.334 0.000 0.912 108 G HN 1.426 nan 8.290 nan 0.000 0.574 109 A N 1.092 123.700 122.820 -0.353 0.000 3.204 109 A HA 0.720 5.038 4.320 -0.003 0.000 0.327 109 A C -1.699 175.788 177.584 -0.161 0.000 0.998 109 A CA -0.227 51.583 52.037 -0.379 0.000 0.891 109 A CB 0.677 19.639 19.000 -0.063 0.000 1.061 109 A HN 0.746 nan 8.150 nan 0.000 0.478 110 P HA 0.099 nan 4.420 nan 0.000 0.268 110 P C 0.163 177.583 177.300 0.200 0.000 1.204 110 P CA 0.072 63.225 63.100 0.089 0.000 0.768 110 P CB 1.116 32.946 31.700 0.217 0.000 0.842 111 K N 1.764 122.255 120.400 0.152 0.000 2.361 111 K HA 0.039 4.357 4.320 -0.003 0.000 0.196 111 K C 0.707 177.399 176.600 0.154 0.000 1.039 111 K CA 0.760 57.134 56.287 0.145 0.000 1.001 111 K CB -0.134 32.423 32.500 0.094 0.000 0.795 111 K HN 0.675 nan 8.250 nan 0.000 0.495 112 N N -2.615 116.186 118.700 0.168 0.000 3.106 112 N HA 0.243 4.981 4.740 -0.003 0.000 0.253 112 N C 0.119 175.735 175.510 0.176 0.000 1.506 112 N CA -0.190 52.959 53.050 0.164 0.000 0.876 112 N CB 0.361 38.913 38.487 0.108 0.000 1.452 112 N HN -0.218 nan 8.380 nan 0.000 0.542 113 A N -0.968 121.935 122.820 0.138 0.000 2.070 113 A HA -0.077 4.241 4.320 -0.003 0.000 0.220 113 A C 0.882 178.509 177.584 0.072 0.000 1.159 113 A CA 1.217 53.313 52.037 0.099 0.000 0.656 113 A CB -0.531 18.496 19.000 0.044 0.000 0.800 113 A HN 0.593 nan 8.150 nan 0.000 0.453 114 E N -0.039 120.203 120.200 0.071 0.000 2.465 114 E HA 0.126 4.474 4.350 -0.003 0.000 0.195 114 E C -0.651 175.985 176.600 0.060 0.000 1.028 114 E CA -0.048 56.381 56.400 0.048 0.000 0.899 114 E CB 0.101 29.823 29.700 0.036 0.000 1.032 114 E HN 0.594 nan 8.360 nan 0.000 0.468 115 D N -0.493 119.962 120.400 0.091 0.000 2.506 115 D HA 0.597 5.235 4.640 -0.003 0.000 0.254 115 D C 0.090 176.454 176.300 0.107 0.000 1.089 115 D CA 0.228 54.281 54.000 0.088 0.000 1.050 115 D CB 1.352 42.209 40.800 0.095 0.000 1.221 115 D HN 0.088 nan 8.370 nan 0.000 0.589 116 G N 0.338 109.180 108.800 0.071 0.000 2.663 116 G HA2 -0.104 3.855 3.960 -0.003 0.000 0.686 116 G HA3 -0.104 3.855 3.960 -0.003 0.000 0.686 116 G C -2.012 172.902 174.900 0.022 0.000 1.246 116 G CA -0.267 44.864 45.100 0.051 0.000 0.795 116 G HN 0.414 nan 8.290 nan 0.000 0.627 117 P HA 0.075 nan 4.420 nan 0.000 0.220 117 P C 0.989 178.269 177.300 -0.033 0.000 1.152 117 P CA 0.944 64.012 63.100 -0.053 0.000 0.812 117 P CB 0.278 31.906 31.700 -0.121 0.000 0.792 118 L N 0.768 121.965 121.223 -0.043 0.000 2.334 118 L HA 0.493 4.831 4.340 -0.003 0.000 0.270 118 L C -2.242 174.668 176.870 0.068 0.000 1.018 118 L CA -2.608 52.220 54.840 -0.020 0.000 0.811 118 L CB 1.756 43.708 42.059 -0.178 0.000 1.271 118 L HN -0.182 nan 8.230 nan 0.000 0.443 119 P HA 0.185 nan 4.420 nan 0.000 0.281 119 P C 0.391 177.711 177.300 0.033 0.000 1.281 119 P CA -0.645 62.441 63.100 -0.023 0.000 0.811 119 P CB 0.942 32.526 31.700 -0.194 0.000 1.154 120 M N 0.255 119.853 119.600 -0.003 0.000 2.195 120 M HA -0.167 4.311 4.480 -0.003 0.000 0.260 120 M C 2.014 178.371 176.300 0.094 0.000 1.066 120 M CA 1.982 57.314 55.300 0.054 0.000 1.089 120 M CB -1.994 30.474 32.600 -0.220 0.000 1.377 120 M HN 0.466 nan 8.290 nan 0.000 0.411 121 A N -1.016 121.778 122.820 -0.044 0.000 2.076 121 A HA -0.187 4.132 4.320 -0.003 0.000 0.220 121 A C 2.365 180.056 177.584 0.179 0.000 1.160 121 A CA 1.539 53.601 52.037 0.042 0.000 0.653 121 A CB -1.171 17.472 19.000 -0.595 0.000 0.801 121 A HN 0.608 nan 8.150 nan 0.000 0.455 122 C N -2.720 116.672 119.300 0.154 0.000 2.437 122 C HA -0.107 4.351 4.460 -0.003 0.000 0.283 122 C C 2.022 177.108 174.990 0.160 0.000 1.424 122 C CA 0.134 59.230 59.018 0.129 0.000 1.782 122 C CB -1.990 25.663 27.740 -0.145 0.000 1.833 122 C HN 0.857 nan 8.230 nan 0.000 0.532 123 W N 0.606 122.124 121.300 0.364 0.000 2.770 123 W HA -0.024 4.634 4.660 -0.003 0.000 0.256 123 W C 2.471 179.143 176.519 0.255 0.000 1.291 123 W CA 0.334 57.873 57.345 0.323 0.000 1.396 123 W CB -0.415 29.204 29.460 0.266 0.000 1.114 123 W HN 0.130 nan 8.180 nan 0.000 0.637 124 S N -0.474 115.521 115.700 0.491 0.000 2.400 124 S HA -0.200 4.268 4.470 -0.003 0.000 0.232 124 S C 1.145 175.904 174.600 0.265 0.000 1.025 124 S CA 1.077 59.515 58.200 0.398 0.000 0.993 124 S CB -0.560 62.870 63.200 0.383 0.000 0.808 124 S HN 0.272 nan 8.310 nan 0.000 0.478 125 C N 1.576 120.996 119.300 0.201 0.000 2.470 125 C HA 0.416 4.875 4.460 -0.003 0.000 0.311 125 C C 1.448 176.491 174.990 0.089 0.000 1.387 125 C CA -0.725 58.359 59.018 0.110 0.000 1.783 125 C CB -0.861 26.896 27.740 0.028 0.000 2.416 125 C HN 0.371 nan 8.230 nan 0.000 0.558 126 K N 0.289 120.789 120.400 0.167 0.000 2.474 126 K HA 0.219 4.537 4.320 -0.003 0.000 0.204 126 K C 0.348 177.055 176.600 0.178 0.000 1.220 126 K CA 0.464 56.869 56.287 0.196 0.000 0.966 126 K CB 0.846 33.544 32.500 0.330 0.000 1.049 126 K HN 0.333 nan 8.250 nan 0.000 0.554 127 S N 0.739 116.524 115.700 0.143 0.000 2.543 127 S HA 0.302 4.771 4.470 -0.003 0.000 0.274 127 S C -2.635 171.980 174.600 0.024 0.000 1.149 127 S CA -0.951 57.309 58.200 0.100 0.000 0.866 127 S CB 1.871 65.137 63.200 0.109 0.000 1.111 127 S HN -0.180 nan 8.310 nan 0.000 0.457 128 P HA 0.076 nan 4.420 nan 0.000 0.233 128 P C 0.571 177.822 177.300 -0.082 0.000 1.167 128 P CA 0.571 63.645 63.100 -0.043 0.000 0.770 128 P CB 0.022 31.711 31.700 -0.018 0.000 0.837 129 D N -0.018 120.335 120.400 -0.079 0.000 2.263 129 D HA -0.086 4.552 4.640 -0.003 0.000 0.208 129 D C 1.954 178.139 176.300 -0.192 0.000 0.971 129 D CA 0.798 54.718 54.000 -0.134 0.000 0.867 129 D CB -0.161 40.542 40.800 -0.161 0.000 0.929 129 D HN 0.052 nan 8.370 nan 0.000 0.492 130 V N 1.547 121.343 119.914 -0.197 0.000 2.295 130 V HA -0.249 3.869 4.120 -0.003 0.000 0.246 130 V C 2.626 178.449 176.094 -0.451 0.000 1.049 130 V CA 1.837 63.911 62.300 -0.376 0.000 1.024 130 V CB -0.701 30.962 31.823 -0.265 0.000 0.648 130 V HN 0.175 nan 8.190 nan 0.000 0.447 131 A N -0.049 122.596 122.820 -0.291 0.000 1.902 131 A HA -0.262 4.057 4.320 -0.003 0.000 0.217 131 A C 2.406 179.852 177.584 -0.229 0.000 1.181 131 A CA 2.082 53.961 52.037 -0.263 0.000 0.623 131 A CB -0.595 18.284 19.000 -0.203 0.000 0.818 131 A HN 0.494 nan 8.150 nan 0.000 0.443 132 R N -0.321 120.065 120.500 -0.189 0.000 2.080 132 R HA -0.115 4.223 4.340 -0.003 0.000 0.236 132 R C 1.981 178.183 176.300 -0.164 0.000 1.137 132 R CA 1.865 57.874 56.100 -0.151 0.000 0.943 132 R CB -0.433 29.792 30.300 -0.125 0.000 0.846 132 R HN 0.518 nan 8.270 nan 0.000 0.431 133 L N 0.381 121.483 121.223 -0.202 0.000 2.093 133 L HA -0.138 4.201 4.340 -0.003 0.000 0.208 133 L C 2.461 179.228 176.870 -0.171 0.000 1.085 133 L CA 0.956 55.700 54.840 -0.159 0.000 0.755 133 L CB -0.294 41.710 42.059 -0.092 0.000 0.904 133 L HN 0.275 nan 8.230 nan 0.000 0.435 134 I N -0.599 119.783 120.570 -0.313 0.000 2.208 134 I HA -0.324 3.844 4.170 -0.003 0.000 0.245 134 I C 2.655 178.680 176.117 -0.153 0.000 1.097 134 I CA 1.378 62.521 61.300 -0.262 0.000 1.363 134 I CB -0.296 37.486 38.000 -0.363 0.000 1.051 134 I HN 0.383 nan 8.210 nan 0.000 0.413 135 Q N 0.479 120.188 119.800 -0.152 0.000 2.046 135 Q HA -0.244 4.094 4.340 -0.003 0.000 0.200 135 Q C 2.296 178.246 176.000 -0.083 0.000 0.975 135 Q CA 1.468 57.206 55.803 -0.109 0.000 0.836 135 Q CB -0.090 28.584 28.738 -0.108 0.000 0.896 135 Q HN 0.420 nan 8.270 nan 0.000 0.428 136 K N 0.295 120.645 120.400 -0.084 0.000 2.031 136 K HA -0.142 4.176 4.320 -0.003 0.000 0.205 136 K C 0.767 177.338 176.600 -0.048 0.000 1.049 136 K CA 1.550 57.798 56.287 -0.064 0.000 0.939 136 K CB 0.291 32.749 32.500 -0.069 0.000 0.717 136 K HN 0.059 nan 8.250 nan 0.000 0.438 137 D N -0.601 119.775 120.400 -0.041 0.000 2.407 137 D HA 0.160 4.799 4.640 -0.003 0.000 0.208 137 D C 0.252 176.548 176.300 -0.007 0.000 1.083 137 D CA 0.795 54.785 54.000 -0.017 0.000 0.844 137 D CB 0.952 41.755 40.800 0.006 0.000 0.967 137 D HN 0.444 nan 8.370 nan 0.000 0.506 138 G N 1.528 110.315 108.800 -0.022 0.000 2.733 138 G HA2 -0.275 3.683 3.960 -0.003 0.000 0.686 138 G HA3 -0.275 3.683 3.960 -0.003 0.000 0.686 138 G C 0.571 175.477 174.900 0.011 0.000 1.373 138 G CA -0.029 45.065 45.100 -0.011 0.000 0.838 138 G HN 0.123 nan 8.290 nan 0.000 0.588 139 E N -0.325 119.887 120.200 0.019 0.000 2.051 139 E HA -0.169 4.179 4.350 -0.003 0.000 0.192 139 E C 1.878 178.579 176.600 0.168 0.000 0.991 139 E CA 1.609 58.044 56.400 0.059 0.000 0.799 139 E CB -0.056 29.716 29.700 0.120 0.000 0.748 139 E HN 0.546 nan 8.360 nan 0.000 0.449 140 D N -0.420 120.085 120.400 0.175 0.000 2.104 140 D HA -0.140 4.498 4.640 -0.003 0.000 0.194 140 D C 1.837 178.233 176.300 0.160 0.000 0.994 140 D CA 1.394 55.512 54.000 0.197 0.000 0.830 140 D CB -0.696 40.170 40.800 0.110 0.000 0.959 140 D HN 0.373 nan 8.370 nan 0.000 0.452 141 G N -0.234 108.622 108.800 0.095 0.000 2.418 141 G HA2 -0.310 3.649 3.960 -0.003 0.000 0.217 141 G HA3 -0.310 3.649 3.960 -0.003 0.000 0.217 141 G C 1.607 176.556 174.900 0.082 0.000 1.158 141 G CA 0.864 46.010 45.100 0.076 0.000 0.771 141 G HN 0.372 nan 8.290 nan 0.000 0.545 142 Y N 0.590 120.844 120.300 -0.077 0.000 2.081 142 Y HA -0.179 4.370 4.550 -0.003 0.000 0.280 142 Y C 2.335 178.160 175.900 -0.125 0.000 1.163 142 Y CA 1.884 59.877 58.100 -0.180 0.000 1.135 142 Y CB -0.308 37.938 38.460 -0.356 0.000 0.970 142 Y HN 0.137 nan 8.280 nan 0.000 0.498 143 F N -0.212 119.584 119.950 -0.256 0.000 2.365 143 F HA -0.052 4.473 4.527 -0.003 0.000 0.300 143 F C 1.142 176.809 175.800 -0.222 0.000 1.090 143 F CA 1.213 58.999 58.000 -0.357 0.000 1.408 143 F CB -1.207 37.706 39.000 -0.145 0.000 1.060 143 F HN 0.156 nan 8.300 nan 0.000 0.534 144 H N 0.156 119.222 119.070 -0.006 0.000 2.929 144 H HA 0.454 5.008 4.556 -0.003 0.000 0.317 144 H C 0.413 175.709 175.328 -0.053 0.000 1.031 144 H CA 0.392 56.431 56.048 -0.016 0.000 1.466 144 H CB -0.051 29.709 29.762 -0.002 0.000 1.482 144 H HN 0.325 nan 8.280 nan 0.000 0.561 145 G N 3.605 112.050 108.800 -0.593 0.000 2.459 145 G HA2 -0.055 3.903 3.960 -0.003 0.000 0.685 145 G HA3 -0.055 3.903 3.960 -0.003 0.000 0.685 145 G C -1.272 173.520 174.900 -0.181 0.000 1.303 145 G CA -0.972 43.889 45.100 -0.399 0.000 0.907 145 G HN 0.620 nan 8.290 nan 0.000 0.632 146 K N -0.657 119.688 120.400 -0.091 0.000 2.126 146 K HA 0.243 4.561 4.320 -0.003 0.000 0.257 146 K C 1.124 177.798 176.600 0.123 0.000 1.007 146 K CA -0.300 56.004 56.287 0.028 0.000 0.928 146 K CB 1.104 33.642 32.500 0.063 0.000 1.013 146 K HN 0.660 nan 8.250 nan 0.000 0.473 147 W N 2.579 123.878 121.300 -0.000 0.000 2.305 147 W HA -0.302 4.356 4.660 -0.003 0.000 0.308 147 W C 1.748 178.432 176.519 0.275 0.000 1.226 147 W CA 2.755 60.134 57.345 0.057 0.000 1.253 147 W CB -0.277 29.086 29.460 -0.162 0.000 1.146 147 W HN 0.745 nan 8.180 nan 0.000 0.507 148 A N 0.576 123.515 122.820 0.199 0.000 1.978 148 A HA -0.251 4.067 4.320 -0.003 0.000 0.220 148 A C 2.109 179.631 177.584 -0.104 0.000 1.170 148 A CA 1.925 54.028 52.037 0.110 0.000 0.636 148 A CB -1.028 18.170 19.000 0.331 0.000 0.810 148 A HN 0.475 nan 8.150 nan 0.000 0.448 149 R N -0.616 119.842 120.500 -0.070 0.000 2.105 149 R HA -0.144 4.194 4.340 -0.003 0.000 0.239 149 R C 2.048 178.152 176.300 -0.326 0.000 1.135 149 R CA 1.516 57.526 56.100 -0.150 0.000 0.967 149 R CB -0.557 29.682 30.300 -0.103 0.000 0.861 149 R HN 0.478 nan 8.270 nan 0.000 0.442 150 G N -1.089 107.492 108.800 -0.366 0.000 2.744 150 G HA2 -0.067 3.891 3.960 -0.003 0.000 0.211 150 G HA3 -0.067 3.891 3.960 -0.003 0.000 0.211 150 G C 1.272 175.475 174.900 -1.162 0.000 1.143 150 G CA 0.417 45.098 45.100 -0.698 0.000 0.788 150 G HN 0.477 nan 8.290 nan 0.000 0.534 151 G N 2.046 110.029 108.800 -1.363 0.000 2.529 151 G HA2 -0.190 3.768 3.960 -0.003 0.000 0.219 151 G HA3 -0.190 3.768 3.960 -0.003 0.000 0.219 151 G C 0.088 174.069 174.900 -1.532 0.000 1.177 151 G CA 1.201 44.891 45.100 -2.350 0.000 0.773 151 G HN 0.449 nan 8.290 nan 0.000 0.573 152 P HA 0.141 nan 4.420 nan 0.000 0.245 152 P C 0.910 177.975 177.300 -0.391 0.000 1.212 152 P CA 0.704 63.500 63.100 -0.506 0.000 0.774 152 P CB 0.574 32.086 31.700 -0.313 0.000 0.999 153 E N -0.700 119.183 120.200 -0.528 0.000 2.399 153 E HA 0.224 4.573 4.350 -0.003 0.000 0.205 153 E C 0.722 177.062 176.600 -0.434 0.000 0.906 153 E CA 0.224 56.380 56.400 -0.407 0.000 0.998 153 E CB 0.753 30.223 29.700 -0.383 0.000 1.002 153 E HN 0.338 nan 8.360 nan 0.000 0.501 154 I N 2.387 122.557 120.570 -0.666 0.000 2.460 154 I HA 0.088 4.256 4.170 -0.003 0.000 0.277 154 I C 0.806 176.664 176.117 -0.433 0.000 1.057 154 I CA -0.252 60.662 61.300 -0.643 0.000 1.179 154 I CB 1.133 38.464 38.000 -1.116 0.000 1.329 154 I HN -0.187 nan 8.210 nan 0.000 0.478 155 V N 0.319 120.120 119.914 -0.189 0.000 3.426 155 V HA 0.328 4.446 4.120 -0.003 0.000 0.271 155 V C 0.666 176.781 176.094 0.034 0.000 1.530 155 V CA -0.152 62.118 62.300 -0.050 0.000 1.021 155 V CB -0.013 31.780 31.823 -0.051 0.000 0.824 155 V HN 0.503 nan 8.190 nan 0.000 0.432 156 N N 2.959 121.677 118.700 0.030 0.000 2.518 156 N HA 0.324 5.062 4.740 -0.003 0.000 0.283 156 N C -0.711 174.885 175.510 0.143 0.000 1.119 156 N CA -0.254 52.853 53.050 0.096 0.000 0.983 156 N CB 0.819 39.357 38.487 0.084 0.000 1.139 156 N HN 0.323 nan 8.380 nan 0.000 0.465 157 N N 1.108 119.930 118.700 0.204 0.000 2.454 157 N HA 0.010 4.748 4.740 -0.003 0.000 0.254 157 N C 0.308 175.991 175.510 0.288 0.000 1.228 157 N CA -0.138 53.041 53.050 0.215 0.000 0.900 157 N CB 0.517 39.100 38.487 0.161 0.000 1.089 157 N HN 0.484 nan 8.380 nan 0.000 0.449 158 L N 1.147 122.494 121.223 0.206 0.000 2.795 158 L HA -0.062 4.277 4.340 -0.003 0.000 0.290 158 L C 0.939 178.058 176.870 0.415 0.000 1.206 158 L CA 0.686 55.633 54.840 0.179 0.000 0.919 158 L CB -0.524 41.555 42.059 0.032 0.000 1.227 158 L HN 0.751 nan 8.230 nan 0.000 0.483 159 G N 2.268 111.236 108.800 0.280 0.000 2.664 159 G HA2 0.181 4.139 3.960 -0.003 0.000 0.303 159 G HA3 0.181 4.139 3.960 -0.003 0.000 0.303 159 G C 0.481 175.349 174.900 -0.053 0.000 1.243 159 G CA 0.140 45.370 45.100 0.215 0.000 0.826 159 G HN 0.617 nan 8.290 nan 0.000 0.498 160 C N 0.837 119.987 119.300 -0.249 0.000 2.413 160 C HA 0.142 4.601 4.460 -0.003 0.000 0.276 160 C C 3.378 178.239 174.990 -0.216 0.000 1.236 160 C CA 1.857 60.721 59.018 -0.257 0.000 1.735 160 C CB -1.384 26.030 27.740 -0.544 0.000 2.031 160 C HN 0.838 nan 8.230 nan 0.000 0.474 161 A N 0.430 123.127 122.820 -0.205 0.000 2.172 161 A HA -0.128 4.190 4.320 -0.003 0.000 0.216 161 A C 1.671 179.152 177.584 -0.172 0.000 1.154 161 A CA 1.519 53.439 52.037 -0.196 0.000 0.701 161 A CB -0.469 18.458 19.000 -0.122 0.000 0.789 161 A HN 0.609 nan 8.150 nan 0.000 0.465 162 D N -0.879 119.440 120.400 -0.135 0.000 2.183 162 D HA -0.062 4.576 4.640 -0.003 0.000 0.203 162 D C 1.411 177.598 176.300 -0.188 0.000 0.969 162 D CA 1.287 55.204 54.000 -0.138 0.000 0.842 162 D CB -0.017 40.732 40.800 -0.085 0.000 0.957 162 D HN 0.498 nan 8.370 nan 0.000 0.484 163 C N -0.563 118.602 119.300 -0.225 0.000 3.403 163 C HA 0.199 4.658 4.460 -0.003 0.000 0.317 163 C C 0.569 175.268 174.990 -0.484 0.000 1.346 163 C CA -0.381 58.431 59.018 -0.343 0.000 1.743 163 C CB 0.065 27.577 27.740 -0.380 0.000 2.308 163 C HN 0.234 nan 8.230 nan 0.000 0.675 164 H N 1.040 119.943 119.070 -0.277 0.000 2.637 164 H HA 0.248 4.802 4.556 -0.003 0.000 0.363 164 H C -0.829 174.224 175.328 -0.458 0.000 1.131 164 H CA -0.267 55.542 56.048 -0.398 0.000 1.183 164 H CB 1.003 30.334 29.762 -0.719 0.000 1.637 164 H HN -0.026 nan 8.280 nan 0.000 0.531 165 N N 1.805 120.366 118.700 -0.232 0.000 2.671 165 N HA -0.052 4.686 4.740 -0.003 0.000 0.274 165 N C 1.038 176.319 175.510 -0.381 0.000 1.188 165 N CA 0.058 52.968 53.050 -0.233 0.000 1.065 165 N CB 0.235 38.659 38.487 -0.104 0.000 1.415 165 N HN 0.671 nan 8.380 nan 0.000 0.511 166 T N -0.960 113.271 114.554 -0.539 0.000 3.007 166 T HA -0.040 4.308 4.350 -0.003 0.000 0.270 166 T C 1.595 176.239 174.700 -0.093 0.000 1.107 166 T CA 0.832 62.527 62.100 -0.675 0.000 1.118 166 T CB -0.070 68.448 68.868 -0.583 0.000 0.889 166 T HN 0.287 nan 8.240 nan 0.000 0.506 167 A N 1.301 124.084 122.820 -0.061 0.000 2.119 167 A HA 0.286 4.605 4.320 -0.003 0.000 0.216 167 A C 1.627 179.238 177.584 0.045 0.000 1.152 167 A CA 0.513 52.562 52.037 0.020 0.000 0.708 167 A CB -0.601 18.393 19.000 -0.011 0.000 0.805 167 A HN 0.539 nan 8.150 nan 0.000 0.460 168 S N 0.333 116.056 115.700 0.038 0.000 2.533 168 S HA 0.237 4.705 4.470 -0.003 0.000 0.282 168 S C -1.354 173.319 174.600 0.122 0.000 1.304 168 S CA -1.043 57.199 58.200 0.070 0.000 1.063 168 S CB 0.735 63.976 63.200 0.068 0.000 0.881 168 S HN 0.158 nan 8.310 nan 0.000 0.493 169 P HA -0.070 nan 4.420 nan 0.000 0.219 169 P C 1.085 178.442 177.300 0.094 0.000 1.146 169 P CA 0.814 63.964 63.100 0.085 0.000 0.808 169 P CB 0.129 31.860 31.700 0.050 0.000 0.779 170 E N -1.285 118.973 120.200 0.097 0.000 2.150 170 E HA -0.155 4.194 4.350 -0.003 0.000 0.193 170 E C 1.815 178.488 176.600 0.122 0.000 0.985 170 E CA 0.792 57.246 56.400 0.090 0.000 0.814 170 E CB -1.097 28.650 29.700 0.078 0.000 0.752 170 E HN 0.354 nan 8.360 nan 0.000 0.466 171 F N 1.648 121.599 119.950 0.003 0.000 2.126 171 F HA -0.215 4.310 4.527 -0.003 0.000 0.299 171 F C 2.256 178.103 175.800 0.079 0.000 1.096 171 F CA 1.552 59.531 58.000 -0.035 0.000 1.255 171 F CB -0.062 38.880 39.000 -0.097 0.000 0.997 171 F HN 0.027 nan 8.300 nan 0.000 0.479 172 A N -0.013 122.896 122.820 0.148 0.000 2.019 172 A HA -0.219 4.099 4.320 -0.003 0.000 0.219 172 A C 2.002 179.585 177.584 -0.001 0.000 1.164 172 A CA 1.697 53.784 52.037 0.084 0.000 0.644 172 A CB -0.646 18.411 19.000 0.094 0.000 0.805 172 A HN 0.482 nan 8.150 nan 0.000 0.449 173 K N -1.392 119.011 120.400 0.005 0.000 2.525 173 K HA 0.208 4.526 4.320 -0.003 0.000 0.192 173 K C 1.070 177.653 176.600 -0.028 0.000 1.029 173 K CA 0.472 56.750 56.287 -0.014 0.000 1.029 173 K CB -0.101 32.401 32.500 0.003 0.000 0.814 173 K HN 0.662 nan 8.250 nan 0.000 0.503 174 G N 1.202 109.967 108.800 -0.059 0.000 2.175 174 G HA2 -0.206 3.752 3.960 -0.003 0.000 0.244 174 G HA3 -0.206 3.752 3.960 -0.003 0.000 0.244 174 G C -0.190 174.648 174.900 -0.104 0.000 0.982 174 G CA -0.338 44.705 45.100 -0.095 0.000 0.641 174 G HN 0.045 nan 8.290 nan 0.000 0.527 175 K N 0.824 121.191 120.400 -0.055 0.000 2.249 175 K HA 0.345 4.663 4.320 -0.003 0.000 0.280 175 K C -0.967 175.683 176.600 0.082 0.000 1.033 175 K CA -1.595 54.703 56.287 0.020 0.000 0.946 175 K CB 1.854 34.384 32.500 0.050 0.000 1.005 175 K HN 0.100 nan 8.250 nan 0.000 0.469 176 P HA -0.140 nan 4.420 nan 0.000 0.217 176 P C -0.585 176.968 177.300 0.422 0.000 1.151 176 P CA 0.778 64.062 63.100 0.307 0.000 0.828 176 P CB 0.270 32.150 31.700 0.299 0.000 0.788 177 E N -0.565 119.781 120.200 0.242 0.000 2.228 177 E HA -0.180 4.168 4.350 -0.003 0.000 0.213 177 E C -0.048 176.654 176.600 0.169 0.000 1.282 177 E CA 0.409 56.915 56.400 0.176 0.000 0.707 177 E CB -2.186 27.604 29.700 0.149 0.000 1.150 177 E HN 0.455 nan 8.360 nan 0.000 0.362 178 L N 0.037 121.362 121.223 0.169 0.000 2.514 178 L HA 0.083 4.422 4.340 -0.003 0.000 0.280 178 L C 1.143 178.119 176.870 0.177 0.000 1.223 178 L CA 1.057 55.968 54.840 0.118 0.000 0.864 178 L CB 0.383 42.539 42.059 0.161 0.000 1.118 178 L HN 0.134 nan 8.230 nan 0.000 0.494 179 T N 3.219 117.739 114.554 -0.057 0.000 2.883 179 T HA 0.506 4.855 4.350 -0.003 0.000 0.301 179 T C -0.787 173.539 174.700 -0.624 0.000 1.158 179 T CA -0.672 61.262 62.100 -0.277 0.000 1.007 179 T CB 1.087 69.839 68.868 -0.192 0.000 1.186 179 T HN 0.347 nan 8.240 nan 0.000 0.499 180 L N 3.804 124.479 121.223 -0.913 0.000 2.259 180 L HA 0.325 4.664 4.340 -0.003 0.000 0.288 180 L C 1.569 178.166 176.870 -0.455 0.000 1.051 180 L CA -0.508 53.914 54.840 -0.697 0.000 0.824 180 L CB 1.330 42.926 42.059 -0.772 0.000 1.206 180 L HN 0.869 nan 8.230 nan 0.000 0.429 181 S N 1.870 117.346 115.700 -0.373 0.000 2.562 181 S HA 0.109 4.578 4.470 -0.003 0.000 0.221 181 S C 0.793 175.182 174.600 -0.352 0.000 0.975 181 S CA -0.148 57.865 58.200 -0.312 0.000 0.918 181 S CB 0.047 63.091 63.200 -0.260 0.000 0.772 181 S HN 0.472 nan 8.310 nan 0.000 0.531 182 R N 1.750 121.978 120.500 -0.454 0.000 2.275 182 R HA 0.399 4.737 4.340 -0.003 0.000 0.326 182 R C -2.457 173.410 176.300 -0.722 0.000 0.973 182 R CA -2.557 53.125 56.100 -0.697 0.000 0.854 182 R CB 0.617 30.335 30.300 -0.970 0.000 1.156 182 R HN 0.119 nan 8.270 nan 0.000 0.487 183 P HA -0.169 nan 4.420 nan 0.000 0.216 183 P C 0.959 178.057 177.300 -0.336 0.000 1.150 183 P CA 1.384 64.293 63.100 -0.318 0.000 0.837 183 P CB -0.058 31.559 31.700 -0.139 0.000 0.786 184 Y N -1.195 118.996 120.300 -0.182 0.000 2.274 184 Y HA 0.055 4.604 4.550 -0.003 0.000 0.290 184 Y C 2.298 177.805 175.900 -0.655 0.000 1.145 184 Y CA 0.674 58.575 58.100 -0.331 0.000 1.203 184 Y CB -1.883 36.431 38.460 -0.242 0.000 0.984 184 Y HN -0.144 nan 8.280 nan 0.000 0.533 185 A N 1.493 123.810 122.820 -0.838 0.000 1.897 185 A HA 0.039 4.357 4.320 -0.003 0.000 0.215 185 A C 2.520 179.869 177.584 -0.392 0.000 1.181 185 A CA 1.694 53.340 52.037 -0.653 0.000 0.620 185 A CB -1.358 17.423 19.000 -0.365 0.000 0.821 185 A HN 0.587 nan 8.150 nan 0.000 0.443 186 A N 0.024 122.635 122.820 -0.348 0.000 1.908 186 A HA -0.211 4.108 4.320 -0.003 0.000 0.218 186 A C 2.253 179.757 177.584 -0.133 0.000 1.181 186 A CA 1.675 53.590 52.037 -0.204 0.000 0.627 186 A CB -0.499 18.379 19.000 -0.204 0.000 0.818 186 A HN 0.556 nan 8.150 nan 0.000 0.445 187 R N -0.735 119.657 120.500 -0.180 0.000 2.092 187 R HA -0.049 4.289 4.340 -0.003 0.000 0.231 187 R C 2.486 178.728 176.300 -0.096 0.000 1.119 187 R CA 1.133 57.164 56.100 -0.116 0.000 0.970 187 R CB -0.445 29.784 30.300 -0.119 0.000 0.864 187 R HN 0.523 nan 8.270 nan 0.000 0.440 188 A N 0.996 123.684 122.820 -0.220 0.000 1.898 188 A HA -0.132 4.187 4.320 -0.003 0.000 0.216 188 A C 2.112 179.835 177.584 0.231 0.000 1.181 188 A CA 1.154 53.127 52.037 -0.108 0.000 0.620 188 A CB -0.231 18.431 19.000 -0.564 0.000 0.819 188 A HN 0.091 nan 8.150 nan 0.000 0.442 189 M N -0.247 119.452 119.600 0.165 0.000 2.175 189 M HA -0.114 4.364 4.480 -0.003 0.000 0.264 189 M C 1.846 178.262 176.300 0.193 0.000 1.063 189 M CA 1.378 56.827 55.300 0.247 0.000 1.119 189 M CB -1.505 31.206 32.600 0.186 0.000 1.377 189 M HN 0.540 nan 8.290 nan 0.000 0.415 190 E N 0.468 120.741 120.200 0.122 0.000 2.077 190 E HA -0.137 4.211 4.350 -0.003 0.000 0.193 190 E C 2.065 178.734 176.600 0.114 0.000 0.989 190 E CA 1.394 57.853 56.400 0.098 0.000 0.800 190 E CB -0.201 29.533 29.700 0.056 0.000 0.746 190 E HN 0.517 nan 8.360 nan 0.000 0.452 191 A N 1.550 124.449 122.820 0.133 0.000 2.019 191 A HA -0.140 4.179 4.320 -0.003 0.000 0.219 191 A C 2.151 179.840 177.584 0.174 0.000 1.164 191 A CA 1.151 53.276 52.037 0.146 0.000 0.644 191 A CB -0.763 18.332 19.000 0.157 0.000 0.805 191 A HN 0.427 nan 8.150 nan 0.000 0.449 192 I N -4.932 115.771 120.570 0.222 0.000 3.861 192 I HA 0.511 4.679 4.170 -0.003 0.000 0.329 192 I C 1.044 177.239 176.117 0.130 0.000 1.321 192 I CA 0.462 61.867 61.300 0.174 0.000 1.126 192 I CB -0.168 37.941 38.000 0.182 0.000 1.018 192 I HN 0.285 nan 8.210 nan 0.000 0.407 193 G N 2.164 111.037 108.800 0.122 0.000 2.137 193 G HA2 -0.275 3.683 3.960 -0.003 0.000 0.237 193 G HA3 -0.275 3.683 3.960 -0.003 0.000 0.237 193 G C 0.103 175.063 174.900 0.100 0.000 1.002 193 G CA 0.064 45.220 45.100 0.093 0.000 0.702 193 G HN 0.584 nan 8.290 nan 0.000 0.515 194 K N 1.056 121.535 120.400 0.131 0.000 3.022 194 K HA 0.280 4.599 4.320 -0.003 0.000 0.178 194 K C -2.594 174.091 176.600 0.141 0.000 1.089 194 K CA -1.628 54.742 56.287 0.138 0.000 0.916 194 K CB 1.956 34.569 32.500 0.188 0.000 1.159 194 K HN 0.204 nan 8.250 nan 0.000 0.592 195 P HA -0.109 nan 4.420 nan 0.000 0.263 195 P C 0.427 177.808 177.300 0.136 0.000 1.195 195 P CA 0.044 63.214 63.100 0.117 0.000 0.762 195 P CB 0.482 32.229 31.700 0.079 0.000 0.799 196 F N 4.646 124.607 119.950 0.017 0.000 2.091 196 F HA -0.258 4.267 4.527 -0.003 0.000 0.299 196 F C 2.155 177.955 175.800 0.000 0.000 1.103 196 F CA 2.146 60.150 58.000 0.007 0.000 1.228 196 F CB -0.192 38.796 39.000 -0.020 0.000 0.984 196 F HN 0.357 nan 8.300 nan 0.000 0.477 197 E N 0.752 121.042 120.200 0.150 0.000 2.409 197 E HA -0.204 4.145 4.350 -0.003 0.000 0.198 197 E C 1.311 177.886 176.600 -0.043 0.000 1.024 197 E CA 1.255 57.682 56.400 0.045 0.000 0.861 197 E CB -0.636 29.122 29.700 0.096 0.000 0.788 197 E HN 0.510 nan 8.360 nan 0.000 0.521 198 K N 0.339 120.717 120.400 -0.037 0.000 2.353 198 K HA 0.317 4.636 4.320 -0.003 0.000 0.195 198 K C 0.682 177.242 176.600 -0.068 0.000 1.031 198 K CA 0.349 56.613 56.287 -0.038 0.000 1.079 198 K CB 0.899 33.399 32.500 -0.000 0.000 0.857 198 K HN 0.095 nan 8.250 nan 0.000 0.535 199 A N 1.602 124.345 122.820 -0.129 0.000 2.371 199 A HA 0.503 4.821 4.320 -0.003 0.000 0.257 199 A C 0.600 178.078 177.584 -0.176 0.000 1.089 199 A CA -0.173 51.787 52.037 -0.127 0.000 0.794 199 A CB 0.370 19.281 19.000 -0.149 0.000 1.029 199 A HN 0.228 nan 8.150 nan 0.000 0.488 200 G N -0.360 108.379 108.800 -0.101 0.000 2.651 200 G HA2 0.312 4.270 3.960 -0.003 0.000 0.260 200 G HA3 0.312 4.270 3.960 -0.003 0.000 0.260 200 G C 0.926 175.684 174.900 -0.237 0.000 1.216 200 G CA 0.017 45.041 45.100 -0.126 0.000 0.913 200 G HN 0.965 nan 8.290 nan 0.000 0.535 201 R N -0.489 119.775 120.500 -0.393 0.000 2.103 201 R HA -0.154 4.184 4.340 -0.003 0.000 0.242 201 R C 2.123 178.110 176.300 -0.521 0.000 1.142 201 R CA 1.984 57.745 56.100 -0.565 0.000 0.960 201 R CB -0.359 29.415 30.300 -0.876 0.000 0.858 201 R HN 0.535 nan 8.270 nan 0.000 0.439 202 F N 0.861 120.811 119.950 -0.000 0.000 2.163 202 F HA -0.056 4.469 4.527 -0.003 0.000 0.297 202 F C 2.092 177.932 175.800 0.066 0.000 1.094 202 F CA 1.026 59.047 58.000 0.034 0.000 1.290 202 F CB -0.670 38.356 39.000 0.044 0.000 1.017 202 F HN 0.039 nan 8.300 nan 0.000 0.483 203 D N 0.045 120.552 120.400 0.179 0.000 2.123 203 D HA -0.172 4.467 4.640 -0.003 0.000 0.196 203 D C 2.200 178.569 176.300 0.115 0.000 0.992 203 D CA 1.250 55.357 54.000 0.178 0.000 0.833 203 D CB -0.425 40.448 40.800 0.122 0.000 0.954 203 D HN 0.337 nan 8.370 nan 0.000 0.455 204 Q N -0.077 119.689 119.800 -0.056 0.000 2.124 204 Q HA -0.168 4.171 4.340 -0.003 0.000 0.202 204 Q C 2.210 178.273 176.000 0.105 0.000 0.977 204 Q CA 0.921 56.666 55.803 -0.097 0.000 0.850 204 Q CB -0.077 28.404 28.738 -0.429 0.000 0.901 204 Q HN 0.469 nan 8.270 nan 0.000 0.429 205 Q N -0.131 119.695 119.800 0.044 0.000 2.061 205 Q HA -0.152 4.187 4.340 -0.003 0.000 0.204 205 Q C 2.197 178.213 176.000 0.027 0.000 0.984 205 Q CA 1.692 57.519 55.803 0.039 0.000 0.846 205 Q CB -0.021 28.743 28.738 0.044 0.000 0.902 205 Q HN 0.223 nan 8.270 nan 0.000 0.421 206 S N 0.304 116.014 115.700 0.018 0.000 2.406 206 S HA -0.045 4.423 4.470 -0.003 0.000 0.228 206 S C 1.868 176.562 174.600 0.157 0.000 1.020 206 S CA 0.807 58.952 58.200 -0.092 0.000 0.965 206 S CB -0.062 62.859 63.200 -0.464 0.000 0.798 206 S HN 0.294 nan 8.310 nan 0.000 0.488 207 M N 1.223 120.974 119.600 0.252 0.000 2.159 207 M HA -0.109 4.369 4.480 -0.003 0.000 0.263 207 M C 2.353 178.719 176.300 0.110 0.000 1.063 207 M CA 1.301 56.725 55.300 0.207 0.000 1.110 207 M CB -0.745 32.075 32.600 0.367 0.000 1.374 207 M HN 0.397 nan 8.290 nan 0.000 0.411 208 V N -2.260 117.723 119.914 0.115 0.000 2.407 208 V HA -0.239 3.880 4.120 -0.003 0.000 0.248 208 V C 2.079 178.180 176.094 0.011 0.000 1.055 208 V CA 1.880 64.180 62.300 -0.001 0.000 1.049 208 V CB -1.557 30.241 31.823 -0.041 0.000 0.662 208 V HN 0.566 nan 8.190 nan 0.000 0.455 209 C N 1.814 121.138 119.300 0.040 0.000 2.440 209 C HA 0.147 4.605 4.460 -0.003 0.000 0.278 209 C C 2.901 177.998 174.990 0.179 0.000 1.295 209 C CA 0.626 59.697 59.018 0.088 0.000 1.738 209 C CB -1.998 25.724 27.740 -0.030 0.000 1.987 209 C HN 0.707 nan 8.230 nan 0.000 0.492 210 G N -0.212 108.685 108.800 0.162 0.000 2.708 210 G HA2 -0.116 3.843 3.960 -0.003 0.000 0.210 210 G HA3 -0.116 3.843 3.960 -0.003 0.000 0.210 210 G C 1.512 176.503 174.900 0.152 0.000 1.141 210 G CA 0.107 45.295 45.100 0.145 0.000 0.788 210 G HN 0.711 nan 8.290 nan 0.000 0.531 211 Q N -1.075 118.798 119.800 0.123 0.000 2.297 211 Q HA -0.004 4.334 4.340 -0.003 0.000 0.204 211 Q C 1.930 178.086 176.000 0.260 0.000 0.962 211 Q CA 1.054 56.953 55.803 0.160 0.000 0.879 211 Q CB 0.091 28.820 28.738 -0.015 0.000 0.947 211 Q HN 0.590 nan 8.270 nan 0.000 0.462 212 C N -2.056 117.320 119.300 0.126 0.000 3.054 212 C HA 0.134 4.592 4.460 -0.003 0.000 0.527 212 C C 0.933 175.835 174.990 -0.146 0.000 1.347 212 C CA -0.463 58.552 59.018 -0.005 0.000 2.453 212 C CB -0.031 27.649 27.740 -0.100 0.000 3.406 212 C HN 0.409 nan 8.230 nan 0.000 0.562 213 H N 2.184 121.272 119.070 0.030 0.000 2.966 213 H HA 0.392 4.946 4.556 -0.003 0.000 0.217 213 H C -0.066 175.389 175.328 0.212 0.000 1.906 213 H CA 0.781 56.873 56.048 0.075 0.000 1.351 213 H CB -0.237 29.571 29.762 0.077 0.000 1.722 213 H HN 0.439 nan 8.280 nan 0.000 0.562 214 V N -0.985 119.089 119.914 0.267 0.000 3.159 214 V HA 0.391 4.510 4.120 -0.003 0.000 0.308 214 V C -0.222 176.050 176.094 0.297 0.000 1.190 214 V CA -1.394 61.046 62.300 0.233 0.000 1.037 214 V CB 2.746 34.369 31.823 -0.334 0.000 1.060 214 V HN 0.222 nan 8.190 nan 0.000 0.437 215 E N 2.033 122.399 120.200 0.277 0.000 2.354 215 E HA 0.568 4.916 4.350 -0.003 0.000 0.269 215 E C -0.908 175.812 176.600 0.201 0.000 1.036 215 E CA 0.125 56.656 56.400 0.218 0.000 0.876 215 E CB 0.887 30.770 29.700 0.305 0.000 1.009 215 E HN 1.051 nan 8.360 nan 0.000 0.416 216 Y N 1.735 122.110 120.300 0.126 0.000 2.655 216 Y HA 0.677 5.225 4.550 -0.003 0.000 0.336 216 Y C -1.539 174.533 175.900 0.286 0.000 1.154 216 Y CA -1.440 56.766 58.100 0.178 0.000 1.055 216 Y CB 0.779 39.309 38.460 0.116 0.000 1.295 216 Y HN 0.567 nan 8.280 nan 0.000 0.465 217 Y N -0.948 119.424 120.300 0.120 0.000 2.715 217 Y HA 0.814 5.362 4.550 -0.003 0.000 0.331 217 Y C -2.228 173.824 175.900 0.252 0.000 1.197 217 Y CA -2.885 55.183 58.100 -0.052 0.000 1.079 217 Y CB 0.977 39.327 38.460 -0.184 0.000 1.298 217 Y HN 0.479 nan 8.280 nan 0.000 0.477 218 F N 1.699 121.715 119.950 0.110 0.000 2.415 218 F HA 0.410 4.936 4.527 -0.003 0.000 0.348 218 F C -0.309 175.400 175.800 -0.153 0.000 1.119 218 F CA -1.223 56.742 58.000 -0.058 0.000 1.069 218 F CB 1.182 40.252 39.000 0.116 0.000 1.124 218 F HN 0.570 nan 8.300 nan 0.000 0.472 219 D N 1.637 121.936 120.400 -0.168 0.000 2.278 219 D HA 0.564 5.202 4.640 -0.003 0.000 0.245 219 D C 0.313 176.584 176.300 -0.048 0.000 1.052 219 D CA 0.523 54.431 54.000 -0.154 0.000 0.834 219 D CB 1.483 42.073 40.800 -0.350 0.000 1.194 219 D HN 0.854 nan 8.370 nan 0.000 0.481 220 G N 3.696 112.537 108.800 0.068 0.000 2.741 220 G HA2 -0.236 3.722 3.960 -0.003 0.000 0.222 220 G HA3 -0.236 3.722 3.960 -0.003 0.000 0.222 220 G C 0.837 175.766 174.900 0.049 0.000 1.364 220 G CA 0.090 45.222 45.100 0.052 0.000 0.866 220 G HN 0.640 nan 8.290 nan 0.000 0.555 221 K N 0.106 120.532 120.400 0.043 0.000 2.148 221 K HA -0.045 4.273 4.320 -0.003 0.000 0.204 221 K C 1.667 178.287 176.600 0.033 0.000 1.050 221 K CA 1.908 58.225 56.287 0.050 0.000 0.942 221 K CB -0.327 32.206 32.500 0.056 0.000 0.724 221 K HN 0.324 nan 8.250 nan 0.000 0.446 222 N N 1.338 120.045 118.700 0.011 0.000 2.494 222 N HA -0.010 4.728 4.740 -0.003 0.000 0.182 222 N C -0.596 174.828 175.510 -0.144 0.000 1.076 222 N CA 0.320 53.366 53.050 -0.006 0.000 0.908 222 N CB -0.115 38.393 38.487 0.034 0.000 0.967 222 N HN 0.241 nan 8.380 nan 0.000 0.449 223 K N -0.624 119.675 120.400 -0.167 0.000 3.419 223 K HA -0.199 4.119 4.320 -0.003 0.000 0.272 223 K C -0.628 175.580 176.600 -0.653 0.000 0.973 223 K CA 0.355 56.473 56.287 -0.283 0.000 0.749 223 K CB -1.686 30.629 32.500 -0.308 0.000 1.403 223 K HN 0.247 nan 8.250 nan 0.000 0.456 224 A N 0.709 123.096 122.820 -0.722 0.000 2.388 224 A HA 0.384 4.702 4.320 -0.003 0.000 0.257 224 A C 0.672 177.710 177.584 -0.909 0.000 1.095 224 A CA -0.551 50.624 52.037 -1.435 0.000 0.791 224 A CB 0.688 19.131 19.000 -0.929 0.000 1.029 224 A HN 0.219 nan 8.150 nan 0.000 0.489 225 V N 2.652 121.973 119.914 -0.988 0.000 2.540 225 V HA 0.155 4.273 4.120 -0.003 0.000 0.297 225 V C 0.556 176.427 176.094 -0.372 0.000 1.024 225 V CA 0.689 62.740 62.300 -0.414 0.000 1.105 225 V CB 0.188 31.608 31.823 -0.671 0.000 0.938 225 V HN 0.869 nan 8.190 nan 0.000 0.482 226 K N 5.400 125.668 120.400 -0.220 0.000 2.482 226 K HA 0.508 4.826 4.320 -0.003 0.000 0.251 226 K C -1.139 175.518 176.600 0.095 0.000 0.936 226 K CA -0.603 55.538 56.287 -0.243 0.000 0.791 226 K CB 1.471 33.660 32.500 -0.520 0.000 1.213 226 K HN 0.519 nan 8.250 nan 0.000 0.428 227 F N 4.660 124.456 119.950 -0.256 0.000 2.420 227 F HA 0.266 4.792 4.527 -0.003 0.000 0.352 227 F C -1.373 174.228 175.800 -0.333 0.000 1.108 227 F CA -2.350 55.380 58.000 -0.450 0.000 1.162 227 F CB 1.240 39.473 39.000 -1.279 0.000 1.118 227 F HN 0.319 nan 8.300 nan 0.000 0.510 228 P HA 0.003 nan 4.420 nan 0.000 0.218 228 P C -0.258 176.946 177.300 -0.160 0.000 1.793 228 P CA 0.073 62.987 63.100 -0.310 0.000 0.941 228 P CB -0.286 31.131 31.700 -0.471 0.000 1.919 229 W N -0.131 121.022 121.300 -0.245 0.000 3.127 229 W HA 0.152 4.811 4.660 -0.003 0.000 0.344 229 W C 1.095 177.537 176.519 -0.128 0.000 1.151 229 W CA -0.368 56.920 57.345 -0.095 0.000 1.765 229 W CB -0.523 28.988 29.460 0.086 0.000 1.085 229 W HN 0.109 nan 8.180 nan 0.000 0.596 230 D N 0.413 120.776 120.400 -0.061 0.000 2.182 230 D HA -0.150 4.488 4.640 -0.003 0.000 0.201 230 D C 0.855 177.190 176.300 0.060 0.000 0.986 230 D CA 1.568 55.577 54.000 0.015 0.000 0.847 230 D CB -0.053 40.768 40.800 0.034 0.000 0.942 230 D HN 0.093 nan 8.370 nan 0.000 0.467 231 D N -0.633 119.789 120.400 0.037 0.000 2.363 231 D HA 0.345 4.983 4.640 -0.003 0.000 0.214 231 D C 1.003 177.334 176.300 0.051 0.000 1.093 231 D CA 0.351 54.394 54.000 0.072 0.000 0.837 231 D CB 0.814 41.682 40.800 0.113 0.000 0.948 231 D HN 0.196 nan 8.370 nan 0.000 0.507 232 G N 0.431 109.257 108.800 0.043 0.000 2.479 232 G HA2 -0.177 3.782 3.960 -0.003 0.000 0.686 232 G HA3 -0.177 3.782 3.960 -0.003 0.000 0.686 232 G C 0.195 175.077 174.900 -0.030 0.000 1.295 232 G CA -0.502 44.601 45.100 0.005 0.000 0.922 232 G HN 0.055 nan 8.290 nan 0.000 0.582 233 M N 0.119 119.643 119.600 -0.127 0.000 2.371 233 M HA 0.161 4.639 4.480 -0.003 0.000 0.246 233 M C 1.089 177.353 176.300 -0.060 0.000 1.103 233 M CA 0.333 55.505 55.300 -0.214 0.000 1.010 233 M CB 0.092 32.412 32.600 -0.467 0.000 1.457 233 M HN 0.367 nan 8.290 nan 0.000 0.486 234 K N 0.440 120.834 120.400 -0.011 0.000 2.202 234 K HA 0.089 4.407 4.320 -0.003 0.000 0.264 234 K C 1.078 177.740 176.600 0.104 0.000 1.010 234 K CA -0.358 55.943 56.287 0.023 0.000 0.940 234 K CB 1.871 34.379 32.500 0.013 0.000 0.983 234 K HN -0.144 nan 8.250 nan 0.000 0.475 235 V N 2.413 122.384 119.914 0.094 0.000 2.324 235 V HA -0.305 3.813 4.120 -0.003 0.000 0.250 235 V C 1.553 177.833 176.094 0.311 0.000 1.060 235 V CA 2.136 64.543 62.300 0.177 0.000 1.042 235 V CB -0.306 31.521 31.823 0.007 0.000 0.650 235 V HN 0.754 nan 8.190 nan 0.000 0.450 236 E N 0.440 120.744 120.200 0.173 0.000 2.077 236 E HA -0.164 4.184 4.350 -0.003 0.000 0.193 236 E C 2.068 178.754 176.600 0.142 0.000 0.989 236 E CA 1.618 58.103 56.400 0.143 0.000 0.800 236 E CB -0.344 29.399 29.700 0.073 0.000 0.746 236 E HN 0.653 nan 8.360 nan 0.000 0.452 237 N N 0.179 118.955 118.700 0.127 0.000 2.058 237 N HA -0.142 4.597 4.740 -0.003 0.000 0.191 237 N C 1.796 177.392 175.510 0.142 0.000 1.037 237 N CA 1.324 54.440 53.050 0.110 0.000 0.848 237 N CB -0.271 38.262 38.487 0.076 0.000 1.021 237 N HN 0.228 nan 8.380 nan 0.000 0.422 238 M N 0.800 120.522 119.600 0.204 0.000 2.159 238 M HA -0.122 4.356 4.480 -0.003 0.000 0.263 238 M C 2.147 178.522 176.300 0.126 0.000 1.063 238 M CA 1.222 56.630 55.300 0.180 0.000 1.110 238 M CB -0.281 32.605 32.600 0.477 0.000 1.374 238 M HN 0.216 nan 8.290 nan 0.000 0.411 239 E N 0.593 120.943 120.200 0.250 0.000 2.051 239 E HA -0.262 4.086 4.350 -0.003 0.000 0.192 239 E C 2.159 178.789 176.600 0.050 0.000 0.991 239 E CA 1.374 57.821 56.400 0.078 0.000 0.799 239 E CB -0.098 29.745 29.700 0.237 0.000 0.748 239 E HN 0.476 nan 8.360 nan 0.000 0.449 240 Q N 0.080 119.921 119.800 0.069 0.000 2.084 240 Q HA -0.241 4.097 4.340 -0.003 0.000 0.202 240 Q C 2.069 178.088 176.000 0.033 0.000 0.978 240 Q CA 1.560 57.389 55.803 0.042 0.000 0.844 240 Q CB -0.597 28.167 28.738 0.044 0.000 0.898 240 Q HN 0.488 nan 8.270 nan 0.000 0.426 241 Y N 0.663 120.911 120.300 -0.087 0.000 2.081 241 Y HA -0.312 4.237 4.550 -0.003 0.000 0.280 241 Y C 1.884 177.674 175.900 -0.183 0.000 1.163 241 Y CA 2.278 60.281 58.100 -0.163 0.000 1.135 241 Y CB -0.673 37.628 38.460 -0.264 0.000 0.970 241 Y HN 0.114 nan 8.280 nan 0.000 0.498 242 Y N 0.618 120.826 120.300 -0.153 0.000 2.242 242 Y HA -0.185 4.363 4.550 -0.003 0.000 0.291 242 Y C 2.317 178.091 175.900 -0.211 0.000 1.137 242 Y CA 1.561 59.493 58.100 -0.280 0.000 1.181 242 Y CB -0.799 37.471 38.460 -0.318 0.000 0.989 242 Y HN 0.210 nan 8.280 nan 0.000 0.527 243 D N -0.137 120.272 120.400 0.015 0.000 2.117 243 D HA -0.171 4.467 4.640 -0.003 0.000 0.197 243 D C 2.116 178.389 176.300 -0.046 0.000 0.987 243 D CA 1.323 55.324 54.000 0.002 0.000 0.829 243 D CB -0.251 40.583 40.800 0.058 0.000 0.961 243 D HN 0.284 nan 8.370 nan 0.000 0.460 244 K N 0.863 121.208 120.400 -0.092 0.000 2.097 244 K HA -0.101 4.217 4.320 -0.003 0.000 0.206 244 K C 1.926 178.446 176.600 -0.132 0.000 1.049 244 K CA 1.049 57.272 56.287 -0.107 0.000 0.933 244 K CB -0.124 32.303 32.500 -0.121 0.000 0.717 244 K HN 0.300 nan 8.250 nan 0.000 0.442 245 I N -2.478 117.967 120.570 -0.209 0.000 3.812 245 I HA 0.329 4.497 4.170 -0.003 0.000 0.320 245 I C 0.313 176.411 176.117 -0.033 0.000 1.276 245 I CA 0.173 61.382 61.300 -0.152 0.000 1.164 245 I CB 0.087 37.924 38.000 -0.270 0.000 1.009 245 I HN 0.079 nan 8.210 nan 0.000 0.431 246 A N 1.274 124.074 122.820 -0.033 0.000 2.640 246 A HA -0.284 4.034 4.320 -0.003 0.000 0.300 246 A C 0.104 177.687 177.584 -0.001 0.000 1.499 246 A CA 0.847 52.868 52.037 -0.027 0.000 0.759 246 A CB -2.696 16.282 19.000 -0.036 0.000 1.048 246 A HN 0.699 nan 8.150 nan 0.000 0.450 247 F N 0.688 120.558 119.950 -0.133 0.000 2.399 247 F HA 0.666 5.191 4.527 -0.003 0.000 0.334 247 F C 0.454 176.112 175.800 -0.237 0.000 1.097 247 F CA 0.206 58.119 58.000 -0.145 0.000 1.076 247 F CB 1.598 40.517 39.000 -0.135 0.000 1.162 247 F HN 0.225 nan 8.300 nan 0.000 0.495 248 S N 4.659 119.640 115.700 -1.197 0.000 2.546 248 S HA 0.229 4.697 4.470 -0.003 0.000 0.274 248 S C -0.074 173.819 174.600 -1.177 0.000 1.121 248 S CA -0.784 56.829 58.200 -0.978 0.000 0.887 248 S CB 1.907 64.759 63.200 -0.580 0.000 1.094 248 S HN 0.700 nan 8.310 nan 0.000 0.474 249 D N 0.459 120.462 120.400 -0.662 0.000 2.162 249 D HA 0.099 4.737 4.640 -0.003 0.000 0.205 249 D C 0.319 176.611 176.300 -0.013 0.000 0.964 249 D CA 1.132 54.975 54.000 -0.260 0.000 0.847 249 D CB 0.370 41.110 40.800 -0.100 0.000 0.988 249 D HN 0.693 nan 8.370 nan 0.000 0.480 250 W N -0.586 120.451 121.300 -0.438 0.000 2.937 250 W HA 0.387 5.045 4.660 -0.003 0.000 0.360 250 W C -1.776 174.610 176.519 -0.222 0.000 1.215 250 W CA -0.787 56.408 57.345 -0.249 0.000 1.183 250 W CB 0.563 29.927 29.460 -0.160 0.000 1.458 250 W HN -0.489 nan 8.180 nan 0.000 0.574 251 T N 2.649 117.013 114.554 -0.317 0.000 2.749 251 T HA 0.193 4.541 4.350 -0.003 0.000 0.287 251 T C -0.459 174.007 174.700 -0.390 0.000 0.970 251 T CA -0.407 61.429 62.100 -0.439 0.000 0.980 251 T CB 0.483 69.242 68.868 -0.182 0.000 0.924 251 T HN 0.492 nan 8.240 nan 0.000 0.456 252 N N 2.030 120.387 118.700 -0.572 0.000 2.411 252 N HA -0.027 4.711 4.740 -0.003 0.000 0.261 252 N C 1.537 177.017 175.510 -0.051 0.000 1.248 252 N CA 0.042 52.993 53.050 -0.165 0.000 0.885 252 N CB 0.611 38.951 38.487 -0.245 0.000 1.062 252 N HN 0.560 nan 8.380 nan 0.000 0.471 253 S N 3.283 119.014 115.700 0.052 0.000 2.481 253 S HA -0.088 4.381 4.470 -0.003 0.000 0.231 253 S C 1.469 176.045 174.600 -0.041 0.000 0.996 253 S CA 0.543 58.755 58.200 0.020 0.000 0.942 253 S CB -0.213 63.023 63.200 0.060 0.000 0.768 253 S HN 0.576 nan 8.310 nan 0.000 0.520 254 L N 1.677 122.833 121.223 -0.112 0.000 2.130 254 L HA 0.088 4.426 4.340 -0.003 0.000 0.200 254 L C 2.852 179.669 176.870 -0.088 0.000 1.075 254 L CA 1.237 55.983 54.840 -0.157 0.000 0.768 254 L CB -0.544 41.285 42.059 -0.383 0.000 0.933 254 L HN 0.497 nan 8.230 nan 0.000 0.451 255 S N -2.330 113.341 115.700 -0.048 0.000 2.535 255 S HA 0.053 4.521 4.470 -0.003 0.000 0.214 255 S C 0.787 175.358 174.600 -0.048 0.000 0.980 255 S CA -0.301 57.896 58.200 -0.006 0.000 0.907 255 S CB 0.233 63.497 63.200 0.106 0.000 0.790 255 S HN 0.219 nan 8.310 nan 0.000 0.510 256 K N 0.980 121.337 120.400 -0.072 0.000 3.209 256 K HA -0.113 4.205 4.320 -0.003 0.000 0.289 256 K C -0.478 176.035 176.600 -0.145 0.000 1.191 256 K CA 1.044 57.272 56.287 -0.098 0.000 0.851 256 K CB -3.110 29.348 32.500 -0.070 0.000 1.242 256 K HN 0.589 nan 8.250 nan 0.000 0.480 257 T N 3.036 117.490 114.554 -0.167 0.000 2.851 257 T HA 0.261 4.609 4.350 -0.003 0.000 0.298 257 T C -2.384 172.103 174.700 -0.355 0.000 0.977 257 T CA -1.044 60.923 62.100 -0.222 0.000 1.126 257 T CB 1.089 69.850 68.868 -0.178 0.000 0.916 257 T HN -0.073 nan 8.240 nan 0.000 0.529 258 P HA 0.198 nan 4.420 nan 0.000 0.274 258 P C -0.372 176.622 177.300 -0.510 0.000 1.291 258 P CA -0.208 62.643 63.100 -0.415 0.000 0.815 258 P CB 0.250 31.763 31.700 -0.312 0.000 0.897 259 M N 3.239 122.379 119.600 -0.767 0.000 2.444 259 M HA 0.410 4.888 4.480 -0.003 0.000 0.319 259 M C 0.111 176.042 176.300 -0.615 0.000 1.183 259 M CA -0.721 54.081 55.300 -0.830 0.000 1.032 259 M CB 0.724 32.287 32.600 -1.729 0.000 1.569 259 M HN 0.157 nan 8.290 nan 0.000 0.468 260 L N 1.571 122.594 121.223 -0.334 0.000 2.329 260 L HA 0.488 4.827 4.340 -0.003 0.000 0.279 260 L C -0.194 176.786 176.870 0.183 0.000 1.014 260 L CA -0.822 53.889 54.840 -0.215 0.000 0.814 260 L CB 1.573 43.359 42.059 -0.455 0.000 1.257 260 L HN 0.554 nan 8.230 nan 0.000 0.424 261 K N 2.604 123.083 120.400 0.131 0.000 2.213 261 K HA 0.678 4.996 4.320 -0.003 0.000 0.270 261 K C -0.615 176.028 176.600 0.070 0.000 1.002 261 K CA -0.194 56.124 56.287 0.053 0.000 0.868 261 K CB 1.608 33.922 32.500 -0.309 0.000 1.093 261 K HN 0.607 nan 8.250 nan 0.000 0.454 262 A N 3.887 126.720 122.820 0.022 0.000 2.302 262 A HA 0.556 4.874 4.320 -0.003 0.000 0.285 262 A C -0.968 176.413 177.584 -0.340 0.000 1.105 262 A CA -0.411 51.568 52.037 -0.097 0.000 0.816 262 A CB 0.622 19.407 19.000 -0.359 0.000 1.067 262 A HN 0.726 nan 8.150 nan 0.000 0.489 263 Q N 0.216 119.816 119.800 -0.334 0.000 2.305 263 Q HA 0.444 4.782 4.340 -0.003 0.000 0.271 263 Q C -1.049 174.680 176.000 -0.452 0.000 1.046 263 Q CA -0.546 54.914 55.803 -0.572 0.000 0.798 263 Q CB 1.424 29.695 28.738 -0.778 0.000 1.286 263 Q HN 0.936 nan 8.270 nan 0.000 0.435 264 H N -0.485 118.640 119.070 0.092 0.000 1.828 264 H HA -0.152 4.403 4.556 -0.003 0.000 0.319 264 H C -2.192 173.246 175.328 0.184 0.000 0.826 264 H CA 0.076 56.218 56.048 0.157 0.000 1.059 264 H CB -1.192 28.706 29.762 0.227 0.000 1.545 264 H HN 0.366 nan 8.280 nan 0.000 0.285 265 P HA 0.071 nan 4.420 nan 0.000 0.218 265 P C 0.121 177.589 177.300 0.281 0.000 1.793 265 P CA -0.189 63.066 63.100 0.258 0.000 0.941 265 P CB 0.541 32.329 31.700 0.146 0.000 1.919 266 E N -0.345 120.058 120.200 0.338 0.000 2.072 266 E HA -0.186 4.162 4.350 -0.003 0.000 0.191 266 E C 1.586 178.332 176.600 0.244 0.000 0.985 266 E CA 1.346 57.905 56.400 0.265 0.000 0.801 266 E CB -0.767 29.053 29.700 0.199 0.000 0.750 266 E HN 0.329 nan 8.360 nan 0.000 0.452 267 Y N 1.506 121.948 120.300 0.236 0.000 2.145 267 Y HA -0.244 4.304 4.550 -0.003 0.000 0.286 267 Y C 1.808 177.858 175.900 0.250 0.000 1.145 267 Y CA 1.933 60.199 58.100 0.278 0.000 1.148 267 Y CB 0.077 38.748 38.460 0.352 0.000 0.981 267 Y HN -0.002 nan 8.280 nan 0.000 0.507 268 E N -0.812 119.531 120.200 0.240 0.000 2.051 268 E HA -0.184 4.165 4.350 -0.003 0.000 0.192 268 E C 2.285 178.876 176.600 -0.015 0.000 0.991 268 E CA 2.280 58.686 56.400 0.009 0.000 0.799 268 E CB -0.580 29.136 29.700 0.027 0.000 0.748 268 E HN 0.630 nan 8.360 nan 0.000 0.449 269 T N -1.882 112.715 114.554 0.071 0.000 2.896 269 T HA -0.169 4.179 4.350 -0.003 0.000 0.263 269 T C 1.730 176.466 174.700 0.059 0.000 1.050 269 T CA 0.753 62.889 62.100 0.060 0.000 1.140 269 T CB -0.689 68.245 68.868 0.111 0.000 0.877 269 T HN 0.424 nan 8.240 nan 0.000 0.457 270 W N 2.563 123.793 121.300 -0.116 0.000 2.318 270 W HA -0.167 4.491 4.660 -0.003 0.000 0.313 270 W C 2.061 178.467 176.519 -0.188 0.000 1.221 270 W CA 2.035 59.272 57.345 -0.180 0.000 1.266 270 W CB -0.827 28.432 29.460 -0.334 0.000 1.150 270 W HN 0.184 nan 8.180 nan 0.000 0.496 271 T N 0.876 115.151 114.554 -0.464 0.000 2.720 271 T HA -0.225 4.124 4.350 -0.003 0.000 0.268 271 T C 1.923 176.337 174.700 -0.476 0.000 1.037 271 T CA 2.175 63.850 62.100 -0.708 0.000 1.144 271 T CB -0.875 67.726 68.868 -0.445 0.000 0.864 271 T HN 0.306 nan 8.240 nan 0.000 0.444 272 A N 1.067 123.717 122.820 -0.284 0.000 2.014 272 A HA 0.366 4.684 4.320 -0.003 0.000 0.218 272 A C 1.537 179.013 177.584 -0.180 0.000 1.163 272 A CA 0.995 52.919 52.037 -0.189 0.000 0.652 272 A CB -0.805 18.130 19.000 -0.108 0.000 0.808 272 A HN 0.510 nan 8.150 nan 0.000 0.449 273 G N -1.463 107.217 108.800 -0.199 0.000 2.547 273 G HA2 0.416 4.374 3.960 -0.003 0.000 0.291 273 G HA3 0.416 4.374 3.960 -0.003 0.000 0.291 273 G C 0.844 175.632 174.900 -0.187 0.000 1.211 273 G CA -0.439 44.585 45.100 -0.127 0.000 0.950 273 G HN -0.012 nan 8.290 nan 0.000 0.504 274 I N -0.291 120.193 120.570 -0.144 0.000 2.226 274 I HA -0.137 4.031 4.170 -0.003 0.000 0.245 274 I C 2.387 178.344 176.117 -0.268 0.000 1.100 274 I CA 1.511 62.683 61.300 -0.212 0.000 1.374 274 I CB -1.081 36.782 38.000 -0.227 0.000 1.057 274 I HN 0.561 nan 8.210 nan 0.000 0.413 275 H N 0.164 119.177 119.070 -0.096 0.000 2.321 275 H HA -0.099 4.455 4.556 -0.003 0.000 0.300 275 H C 2.330 177.518 175.328 -0.233 0.000 1.087 275 H CA 1.717 57.725 56.048 -0.066 0.000 1.319 275 H CB -0.624 29.186 29.762 0.080 0.000 1.379 275 H HN 0.358 nan 8.280 nan 0.000 0.501 276 G N 0.716 109.199 108.800 -0.528 0.000 2.440 276 G HA2 -0.275 3.683 3.960 -0.003 0.000 0.218 276 G HA3 -0.275 3.683 3.960 -0.003 0.000 0.218 276 G C 1.437 175.941 174.900 -0.658 0.000 1.154 276 G CA 0.856 45.212 45.100 -1.241 0.000 0.767 276 G HN 0.334 nan 8.290 nan 0.000 0.552 277 K N 0.335 120.483 120.400 -0.421 0.000 2.209 277 K HA -0.024 4.294 4.320 -0.003 0.000 0.204 277 K C 1.562 178.048 176.600 -0.190 0.000 1.048 277 K CA 0.932 57.055 56.287 -0.273 0.000 0.940 277 K CB -0.028 32.348 32.500 -0.206 0.000 0.729 277 K HN 0.200 nan 8.250 nan 0.000 0.451 278 N N 1.090 119.690 118.700 -0.165 0.000 2.268 278 N HA -0.038 4.700 4.740 -0.003 0.000 0.204 278 N C -0.288 175.194 175.510 -0.046 0.000 1.124 278 N CA 0.138 53.129 53.050 -0.098 0.000 0.838 278 N CB 0.332 38.764 38.487 -0.093 0.000 0.994 278 N HN 0.100 nan 8.380 nan 0.000 0.489 279 N N 0.524 119.199 118.700 -0.041 0.000 2.721 279 N HA -0.166 4.572 4.740 -0.003 0.000 0.249 279 N C -1.079 174.543 175.510 0.186 0.000 1.072 279 N CA 0.232 53.345 53.050 0.105 0.000 0.710 279 N CB -1.366 37.181 38.487 0.100 0.000 0.993 279 N HN -0.062 nan 8.380 nan 0.000 0.547 280 V N 1.237 121.279 119.914 0.212 0.000 2.439 280 V HA 0.176 4.294 4.120 -0.003 0.000 0.271 280 V C 1.377 177.718 176.094 0.412 0.000 1.040 280 V CA 0.232 62.677 62.300 0.242 0.000 1.002 280 V CB 0.654 32.641 31.823 0.274 0.000 1.000 280 V HN 0.454 nan 8.190 nan 0.000 0.477 281 T N 1.864 116.566 114.554 0.247 0.000 2.849 281 T HA 0.110 4.458 4.350 -0.003 0.000 0.284 281 T C 1.396 176.047 174.700 -0.082 0.000 1.004 281 T CA -0.353 61.826 62.100 0.132 0.000 1.021 281 T CB 1.088 70.027 68.868 0.119 0.000 1.013 281 T HN 0.612 nan 8.240 nan 0.000 0.527 282 C N 1.025 120.103 119.300 -0.370 0.000 2.403 282 C HA -0.067 4.391 4.460 -0.003 0.000 0.277 282 C C 2.702 177.654 174.990 -0.063 0.000 1.248 282 C CA 0.184 59.031 59.018 -0.285 0.000 1.762 282 C CB -1.683 25.843 27.740 -0.356 0.000 2.014 282 C HN 0.870 nan 8.230 nan 0.000 0.486 283 I N 1.311 121.845 120.570 -0.059 0.000 2.315 283 I HA -0.143 4.025 4.170 -0.003 0.000 0.248 283 I C 2.070 178.174 176.117 -0.021 0.000 1.117 283 I CA 1.594 62.883 61.300 -0.018 0.000 1.404 283 I CB -0.717 37.283 38.000 -0.000 0.000 1.071 283 I HN 0.290 nan 8.210 nan 0.000 0.419 284 D N -0.229 120.160 120.400 -0.018 0.000 2.149 284 D HA -0.176 4.463 4.640 -0.003 0.000 0.198 284 D C 2.255 178.491 176.300 -0.107 0.000 0.990 284 D CA 1.468 55.444 54.000 -0.041 0.000 0.839 284 D CB -0.205 40.585 40.800 -0.018 0.000 0.948 284 D HN 0.370 nan 8.370 nan 0.000 0.460 285 C N -0.717 118.492 119.300 -0.152 0.000 2.524 285 C HA 0.073 4.532 4.460 -0.003 0.000 0.284 285 C C 2.247 177.038 174.990 -0.332 0.000 1.346 285 C CA -0.028 58.810 59.018 -0.301 0.000 1.739 285 C CB -0.558 26.923 27.740 -0.431 0.000 2.119 285 C HN 0.431 nan 8.230 nan 0.000 0.501 286 H N -0.933 118.071 119.070 -0.110 0.000 2.654 286 H HA 0.303 4.858 4.556 -0.003 0.000 0.264 286 H C 0.578 175.857 175.328 -0.082 0.000 0.954 286 H CA 0.760 56.750 56.048 -0.096 0.000 1.199 286 H CB 0.273 29.970 29.762 -0.108 0.000 1.446 286 H HN 0.425 nan 8.280 nan 0.000 0.516 287 M N 2.070 121.678 119.600 0.013 0.000 3.053 287 M HA 0.227 4.705 4.480 -0.003 0.000 0.293 287 M C -2.735 173.540 176.300 -0.041 0.000 1.470 287 M CA -1.515 53.770 55.300 -0.024 0.000 0.582 287 M CB 2.389 34.951 32.600 -0.063 0.000 1.435 287 M HN -0.149 nan 8.290 nan 0.000 0.451 288 P HA 0.098 nan 4.420 nan 0.000 0.272 288 P C -0.798 176.447 177.300 -0.093 0.000 1.223 288 P CA -0.136 62.920 63.100 -0.072 0.000 0.784 288 P CB 0.733 32.381 31.700 -0.087 0.000 0.923 289 K N 1.377 121.728 120.400 -0.082 0.000 2.379 289 K HA 0.285 4.603 4.320 -0.003 0.000 0.284 289 K C 0.393 176.895 176.600 -0.163 0.000 1.044 289 K CA -0.132 56.089 56.287 -0.110 0.000 0.974 289 K CB 0.350 32.822 32.500 -0.045 0.000 0.962 289 K HN 0.383 nan 8.250 nan 0.000 0.474 290 V N -0.325 119.406 119.914 -0.305 0.000 3.158 290 V HA 0.468 4.586 4.120 -0.003 0.000 0.311 290 V C -0.583 175.364 176.094 -0.245 0.000 1.181 290 V CA -1.201 60.935 62.300 -0.273 0.000 1.054 290 V CB 1.932 33.571 31.823 -0.308 0.000 1.085 290 V HN 0.637 nan 8.190 nan 0.000 0.446 291 Q N 1.846 121.609 119.800 -0.062 0.000 2.245 291 Q HA 0.440 4.778 4.340 -0.003 0.000 0.256 291 Q C -0.630 175.525 176.000 0.258 0.000 0.942 291 Q CA -0.716 55.141 55.803 0.090 0.000 0.896 291 Q CB 1.906 30.686 28.738 0.071 0.000 1.272 291 Q HN 0.972 nan 8.270 nan 0.000 0.442 292 N N 0.360 119.283 118.700 0.372 0.000 2.366 292 N HA 0.167 4.905 4.740 -0.003 0.000 0.277 292 N C 0.533 176.131 175.510 0.145 0.000 1.275 292 N CA 0.119 53.342 53.050 0.290 0.000 0.964 292 N CB 0.160 38.734 38.487 0.145 0.000 1.167 292 N HN 0.567 nan 8.380 nan 0.000 0.568 293 A N -0.815 122.063 122.820 0.096 0.000 2.024 293 A HA -0.147 4.171 4.320 -0.003 0.000 0.220 293 A C 1.506 179.122 177.584 0.054 0.000 1.164 293 A CA 1.252 53.328 52.037 0.066 0.000 0.643 293 A CB -0.619 18.409 19.000 0.046 0.000 0.806 293 A HN 0.685 nan 8.150 nan 0.000 0.451 294 E N -1.166 119.065 120.200 0.052 0.000 2.489 294 E HA 0.173 4.521 4.350 -0.003 0.000 0.193 294 E C 1.242 177.871 176.600 0.050 0.000 1.057 294 E CA 0.613 57.038 56.400 0.041 0.000 0.866 294 E CB -0.315 29.403 29.700 0.030 0.000 0.916 294 E HN 0.776 nan 8.360 nan 0.000 0.500 295 G N 1.831 110.671 108.800 0.066 0.000 2.148 295 G HA2 -0.324 3.634 3.960 -0.003 0.000 0.254 295 G HA3 -0.324 3.634 3.960 -0.003 0.000 0.254 295 G C 0.202 175.147 174.900 0.074 0.000 0.981 295 G CA 0.491 45.629 45.100 0.065 0.000 0.670 295 G HN 0.231 nan 8.290 nan 0.000 0.528 296 K N -0.162 120.296 120.400 0.096 0.000 2.143 296 K HA 0.633 4.952 4.320 -0.003 0.000 0.272 296 K C 0.761 177.461 176.600 0.167 0.000 1.001 296 K CA -0.736 55.614 56.287 0.106 0.000 0.915 296 K CB 1.260 33.814 32.500 0.090 0.000 1.047 296 K HN 0.175 nan 8.250 nan 0.000 0.458 297 L N 4.159 125.461 121.223 0.131 0.000 2.397 297 L HA 0.274 4.612 4.340 -0.003 0.000 0.271 297 L C -0.354 176.653 176.870 0.228 0.000 1.148 297 L CA -0.231 54.682 54.840 0.122 0.000 0.825 297 L CB -0.045 42.051 42.059 0.061 0.000 1.117 297 L HN 0.656 nan 8.230 nan 0.000 0.456 298 Y N -0.389 119.950 120.300 0.065 0.000 2.670 298 Y HA 0.489 5.037 4.550 -0.003 0.000 0.334 298 Y C -0.636 175.334 175.900 0.115 0.000 1.185 298 Y CA -1.276 56.875 58.100 0.086 0.000 1.053 298 Y CB 1.060 39.569 38.460 0.082 0.000 1.298 298 Y HN 0.288 nan 8.280 nan 0.000 0.459 299 T N 2.444 117.120 114.554 0.203 0.000 2.761 299 T HA 0.092 4.441 4.350 -0.003 0.000 0.296 299 T C -0.753 174.090 174.700 0.238 0.000 0.934 299 T CA -0.133 62.044 62.100 0.130 0.000 1.091 299 T CB 0.188 69.180 68.868 0.208 0.000 0.896 299 T HN 0.600 nan 8.240 nan 0.000 0.515 300 D N 1.677 122.071 120.400 -0.009 0.000 2.363 300 D HA 0.009 4.647 4.640 -0.003 0.000 0.263 300 D C 0.577 177.004 176.300 0.211 0.000 1.258 300 D CA 0.058 54.129 54.000 0.118 0.000 0.907 300 D CB 0.527 41.321 40.800 -0.011 0.000 1.107 300 D HN 0.520 nan 8.370 nan 0.000 0.495 301 H N 2.026 121.236 119.070 0.233 0.000 2.539 301 H HA 0.110 4.665 4.556 -0.003 0.000 0.269 301 H C 0.396 175.838 175.328 0.191 0.000 0.980 301 H CA 0.161 56.357 56.048 0.245 0.000 1.152 301 H CB 0.255 30.218 29.762 0.336 0.000 1.407 301 H HN 0.229 nan 8.280 nan 0.000 0.564 302 K N 1.810 122.341 120.400 0.218 0.000 2.111 302 K HA 0.102 4.420 4.320 -0.003 0.000 0.249 302 K C -0.698 175.935 176.600 0.055 0.000 1.157 302 K CA -0.177 56.175 56.287 0.109 0.000 1.048 302 K CB -0.579 31.980 32.500 0.097 0.000 1.498 302 K HN 0.229 nan 8.250 nan 0.000 0.344 303 I N 3.481 124.057 120.570 0.010 0.000 2.421 303 I HA 0.108 4.276 4.170 -0.003 0.000 0.291 303 I C 0.892 176.965 176.117 -0.073 0.000 1.089 303 I CA 0.141 61.413 61.300 -0.047 0.000 1.354 303 I CB 0.816 38.731 38.000 -0.142 0.000 1.413 303 I HN 0.728 nan 8.210 nan 0.000 0.513 304 G N 5.598 114.423 108.800 0.041 0.000 2.933 304 G HA2 0.092 4.051 3.960 -0.003 0.000 0.203 304 G HA3 0.092 4.051 3.960 -0.003 0.000 0.203 304 G C -0.984 174.025 174.900 0.181 0.000 1.170 304 G CA -0.517 44.625 45.100 0.070 0.000 0.880 304 G HN 0.438 nan 8.290 nan 0.000 0.573 305 N N 1.450 120.230 118.700 0.134 0.000 2.420 305 N HA 0.240 4.978 4.740 -0.003 0.000 0.262 305 N C -1.543 174.002 175.510 0.058 0.000 1.144 305 N CA -1.343 51.791 53.050 0.140 0.000 0.952 305 N CB 1.849 40.438 38.487 0.170 0.000 1.081 305 N HN -0.100 nan 8.380 nan 0.000 0.480 306 P HA -0.083 nan 4.420 nan 0.000 0.219 306 P C 0.870 178.086 177.300 -0.140 0.000 1.146 306 P CA 1.169 64.121 63.100 -0.247 0.000 0.808 306 P CB 0.015 31.404 31.700 -0.519 0.000 0.779 307 F N -0.255 119.727 119.950 0.053 0.000 2.408 307 F HA -0.147 4.378 4.527 -0.003 0.000 0.300 307 F C 1.752 177.614 175.800 0.103 0.000 1.090 307 F CA 0.864 58.938 58.000 0.124 0.000 1.427 307 F CB -0.662 38.388 39.000 0.084 0.000 1.070 307 F HN -0.091 nan 8.300 nan 0.000 0.549 308 D N -0.255 120.273 120.400 0.214 0.000 2.263 308 D HA -0.183 4.455 4.640 -0.003 0.000 0.208 308 D C 0.729 177.103 176.300 0.124 0.000 0.971 308 D CA 1.215 55.301 54.000 0.143 0.000 0.867 308 D CB -0.309 40.551 40.800 0.100 0.000 0.929 308 D HN 0.322 nan 8.370 nan 0.000 0.492 309 N N -0.737 118.030 118.700 0.111 0.000 2.687 309 N HA 0.034 4.772 4.740 -0.003 0.000 0.275 309 N C 0.249 175.813 175.510 0.091 0.000 1.789 309 N CA -0.222 52.882 53.050 0.090 0.000 0.806 309 N CB -0.058 38.450 38.487 0.034 0.000 1.256 309 N HN -0.170 nan 8.380 nan 0.000 0.500 310 F N 1.974 121.937 119.950 0.023 0.000 2.154 310 F HA -0.171 4.354 4.527 -0.003 0.000 0.301 310 F C 2.223 178.026 175.800 0.004 0.000 1.087 310 F CA 2.088 60.096 58.000 0.012 0.000 1.274 310 F CB 0.130 39.198 39.000 0.113 0.000 1.009 310 F HN 0.368 nan 8.300 nan 0.000 0.485 311 A N -0.586 122.322 122.820 0.146 0.000 1.978 311 A HA -0.203 4.116 4.320 -0.003 0.000 0.220 311 A C 1.844 179.388 177.584 -0.068 0.000 1.170 311 A CA 1.752 53.819 52.037 0.051 0.000 0.636 311 A CB -0.434 18.626 19.000 0.100 0.000 0.810 311 A HN 0.542 nan 8.150 nan 0.000 0.448 312 Q N -0.945 118.809 119.800 -0.077 0.000 2.247 312 Q HA 0.085 4.423 4.340 -0.003 0.000 0.211 312 Q C 1.285 177.201 176.000 -0.140 0.000 0.861 312 Q CA 1.042 56.789 55.803 -0.092 0.000 0.949 312 Q CB 0.235 28.935 28.738 -0.062 0.000 1.115 312 Q HN 0.862 nan 8.270 nan 0.000 0.507 313 T N -3.562 110.863 114.554 -0.215 0.000 3.066 313 T HA 0.015 4.364 4.350 -0.003 0.000 0.176 313 T C 1.943 176.437 174.700 -0.344 0.000 0.826 313 T CA 0.600 62.545 62.100 -0.259 0.000 1.280 313 T CB -0.690 68.017 68.868 -0.269 0.000 2.214 313 T HN 0.146 nan 8.240 nan 0.000 0.399 314 C N 2.776 121.754 119.300 -0.536 0.000 2.413 314 C HA 0.296 4.754 4.460 -0.003 0.000 0.277 314 C C 3.327 178.035 174.990 -0.471 0.000 1.265 314 C CA 0.634 59.352 59.018 -0.501 0.000 1.752 314 C CB -1.915 25.414 27.740 -0.685 0.000 1.998 314 C HN 0.816 nan 8.230 nan 0.000 0.489 315 A N 1.205 123.580 122.820 -0.741 0.000 2.172 315 A HA -0.114 4.204 4.320 -0.003 0.000 0.216 315 A C 1.853 179.333 177.584 -0.174 0.000 1.154 315 A CA 1.251 53.051 52.037 -0.395 0.000 0.701 315 A CB -0.504 18.323 19.000 -0.288 0.000 0.789 315 A HN 0.653 nan 8.150 nan 0.000 0.465 316 N N -0.604 117.988 118.700 -0.180 0.000 2.309 316 N HA -0.092 4.647 4.740 -0.003 0.000 0.182 316 N C 1.172 176.615 175.510 -0.112 0.000 1.018 316 N CA 1.551 54.530 53.050 -0.118 0.000 0.876 316 N CB -0.283 38.137 38.487 -0.111 0.000 0.972 316 N HN 0.561 nan 8.380 nan 0.000 0.434 317 C N -1.324 117.894 119.300 -0.136 0.000 3.270 317 C HA 0.267 4.726 4.460 -0.003 0.000 0.369 317 C C 0.445 175.258 174.990 -0.296 0.000 1.326 317 C CA -0.470 58.421 59.018 -0.211 0.000 1.846 317 C CB -0.108 27.476 27.740 -0.260 0.000 2.534 317 C HN 0.304 nan 8.230 nan 0.000 0.649 318 H N 0.819 119.853 119.070 -0.060 0.000 2.524 318 H HA 0.271 4.825 4.556 -0.003 0.000 0.353 318 H C 0.757 176.101 175.328 0.027 0.000 1.136 318 H CA 0.538 56.585 56.048 -0.002 0.000 1.193 318 H CB 1.820 31.598 29.762 0.026 0.000 1.558 318 H HN 0.238 nan 8.280 nan 0.000 0.515 319 T N -0.293 114.369 114.554 0.180 0.000 3.044 319 T HA 0.034 4.382 4.350 -0.003 0.000 0.250 319 T C 0.616 175.426 174.700 0.184 0.000 1.081 319 T CA -0.242 61.943 62.100 0.142 0.000 1.040 319 T CB 0.318 69.239 68.868 0.088 0.000 0.962 319 T HN 0.362 nan 8.240 nan 0.000 0.506 320 Q N 3.375 123.311 119.800 0.227 0.000 2.395 320 Q HA 0.227 4.565 4.340 -0.003 0.000 0.271 320 Q C 0.318 176.467 176.000 0.248 0.000 1.026 320 Q CA -0.061 55.861 55.803 0.198 0.000 0.900 320 Q CB 0.385 29.226 28.738 0.172 0.000 1.266 320 Q HN 0.575 nan 8.270 nan 0.000 0.430 321 D N 1.349 121.816 120.400 0.113 0.000 2.368 321 D HA -0.048 4.590 4.640 -0.003 0.000 0.240 321 D C 0.455 176.617 176.300 -0.230 0.000 1.169 321 D CA -0.171 53.835 54.000 0.009 0.000 0.906 321 D CB 0.854 41.634 40.800 -0.033 0.000 1.187 321 D HN 0.588 nan 8.370 nan 0.000 0.435 322 K N 1.268 121.255 120.400 -0.688 0.000 2.020 322 K HA -0.237 4.082 4.320 -0.003 0.000 0.212 322 K C 2.029 178.311 176.600 -0.529 0.000 1.050 322 K CA 1.721 57.246 56.287 -1.270 0.000 0.929 322 K CB -0.470 31.370 32.500 -1.101 0.000 0.714 322 K HN 0.549 nan 8.250 nan 0.000 0.443 323 A N 0.797 123.420 122.820 -0.327 0.000 1.940 323 A HA -0.122 4.197 4.320 -0.003 0.000 0.219 323 A C 2.294 179.781 177.584 -0.161 0.000 1.176 323 A CA 1.933 53.836 52.037 -0.223 0.000 0.631 323 A CB -0.778 18.131 19.000 -0.152 0.000 0.814 323 A HN 0.539 nan 8.150 nan 0.000 0.446 324 A N -0.633 122.120 122.820 -0.112 0.000 1.877 324 A HA 0.007 4.325 4.320 -0.003 0.000 0.216 324 A C 1.985 179.561 177.584 -0.014 0.000 1.186 324 A CA 1.690 53.701 52.037 -0.044 0.000 0.620 324 A CB -0.513 18.485 19.000 -0.003 0.000 0.822 324 A HN 0.385 nan 8.150 nan 0.000 0.443 325 L N -0.061 121.179 121.223 0.029 0.000 2.093 325 L HA -0.149 4.189 4.340 -0.003 0.000 0.208 325 L C 2.631 179.565 176.870 0.108 0.000 1.085 325 L CA 1.784 56.715 54.840 0.152 0.000 0.755 325 L CB -1.323 40.961 42.059 0.374 0.000 0.904 325 L HN 0.488 nan 8.230 nan 0.000 0.435 326 Q N -0.700 118.995 119.800 -0.175 0.000 2.096 326 Q HA -0.283 4.055 4.340 -0.003 0.000 0.204 326 Q C 2.226 178.095 176.000 -0.218 0.000 0.982 326 Q CA 1.850 57.344 55.803 -0.515 0.000 0.850 326 Q CB -0.153 28.185 28.738 -0.667 0.000 0.901 326 Q HN 0.416 nan 8.270 nan 0.000 0.422 327 K N 0.339 120.660 120.400 -0.133 0.000 2.026 327 K HA -0.155 4.163 4.320 -0.003 0.000 0.208 327 K C 1.985 178.571 176.600 -0.023 0.000 1.048 327 K CA 1.260 57.503 56.287 -0.074 0.000 0.929 327 K CB 0.005 32.471 32.500 -0.057 0.000 0.713 327 K HN 0.008 nan 8.250 nan 0.000 0.439 328 V N 0.656 120.575 119.914 0.008 0.000 2.295 328 V HA -0.245 3.873 4.120 -0.003 0.000 0.246 328 V C 2.308 178.448 176.094 0.076 0.000 1.049 328 V CA 1.708 64.035 62.300 0.044 0.000 1.024 328 V CB -0.252 31.606 31.823 0.059 0.000 0.648 328 V HN 0.185 nan 8.190 nan 0.000 0.447 329 V N 0.302 120.282 119.914 0.110 0.000 2.343 329 V HA -0.253 3.865 4.120 -0.003 0.000 0.247 329 V C 2.691 178.889 176.094 0.174 0.000 1.051 329 V CA 1.973 64.386 62.300 0.190 0.000 1.036 329 V CB -1.169 30.826 31.823 0.288 0.000 0.654 329 V HN 0.564 nan 8.190 nan 0.000 0.451 330 A N -0.444 122.407 122.820 0.052 0.000 1.933 330 A HA -0.234 4.084 4.320 -0.003 0.000 0.218 330 A C 2.185 179.767 177.584 -0.003 0.000 1.175 330 A CA 1.818 53.852 52.037 -0.006 0.000 0.628 330 A CB -0.421 18.546 19.000 -0.055 0.000 0.814 330 A HN 0.631 nan 8.150 nan 0.000 0.444 331 E N -0.665 119.544 120.200 0.016 0.000 2.051 331 E HA -0.208 4.141 4.350 -0.003 0.000 0.192 331 E C 2.322 178.942 176.600 0.034 0.000 0.991 331 E CA 1.238 57.648 56.400 0.017 0.000 0.799 331 E CB -0.148 29.564 29.700 0.020 0.000 0.748 331 E HN 0.418 nan 8.360 nan 0.000 0.449 332 R N 1.149 121.693 120.500 0.073 0.000 2.081 332 R HA -0.099 4.239 4.340 -0.003 0.000 0.235 332 R C 2.166 178.517 176.300 0.084 0.000 1.131 332 R CA 1.202 57.362 56.100 0.100 0.000 0.960 332 R CB -0.231 30.157 30.300 0.148 0.000 0.856 332 R HN 0.022 nan 8.270 nan 0.000 0.436 333 K N 0.084 120.496 120.400 0.020 0.000 2.032 333 K HA -0.276 4.042 4.320 -0.003 0.000 0.209 333 K C 2.096 178.637 176.600 -0.099 0.000 1.048 333 K CA 1.871 58.023 56.287 -0.226 0.000 0.927 333 K CB -0.013 32.201 32.500 -0.477 0.000 0.712 333 K HN -0.006 nan 8.250 nan 0.000 0.441 334 Q N 0.580 120.348 119.800 -0.053 0.000 2.084 334 Q HA -0.089 4.250 4.340 -0.003 0.000 0.202 334 Q C 1.916 177.917 176.000 0.001 0.000 0.978 334 Q CA 2.162 57.950 55.803 -0.024 0.000 0.844 334 Q CB -0.333 28.394 28.738 -0.018 0.000 0.898 334 Q HN 0.232 nan 8.270 nan 0.000 0.426 335 S N -0.071 115.637 115.700 0.014 0.000 2.359 335 S HA -0.116 4.352 4.470 -0.003 0.000 0.224 335 S C 1.873 176.493 174.600 0.035 0.000 1.035 335 S CA 1.442 59.658 58.200 0.026 0.000 1.018 335 S CB -0.368 62.852 63.200 0.034 0.000 0.876 335 S HN 0.436 nan 8.310 nan 0.000 0.448 336 I N 1.824 122.418 120.570 0.041 0.000 2.202 336 I HA -0.200 3.968 4.170 -0.003 0.000 0.242 336 I C 2.519 178.668 176.117 0.052 0.000 1.091 336 I CA 0.981 62.312 61.300 0.052 0.000 1.368 336 I CB -0.480 37.562 38.000 0.070 0.000 1.058 336 I HN 0.381 nan 8.210 nan 0.000 0.410 337 N N 0.907 119.626 118.700 0.033 0.000 2.061 337 N HA -0.290 4.448 4.740 -0.003 0.000 0.193 337 N C 1.629 177.170 175.510 0.052 0.000 1.030 337 N CA 2.290 55.366 53.050 0.043 0.000 0.856 337 N CB -0.106 38.391 38.487 0.017 0.000 1.023 337 N HN 0.343 nan 8.380 nan 0.000 0.424 338 D N 0.237 120.659 120.400 0.037 0.000 2.104 338 D HA -0.171 4.468 4.640 -0.003 0.000 0.194 338 D C 2.097 178.424 176.300 0.046 0.000 0.994 338 D CA 0.828 54.849 54.000 0.035 0.000 0.830 338 D CB -0.167 40.648 40.800 0.025 0.000 0.959 338 D HN 0.193 nan 8.370 nan 0.000 0.452 339 L N 0.756 122.011 121.223 0.053 0.000 2.109 339 L HA -0.012 4.326 4.340 -0.003 0.000 0.207 339 L C 2.148 179.075 176.870 0.094 0.000 1.086 339 L CA 1.711 56.589 54.840 0.063 0.000 0.760 339 L CB -0.824 41.270 42.059 0.059 0.000 0.910 339 L HN 0.022 nan 8.230 nan 0.000 0.437 340 K N -0.101 120.373 120.400 0.122 0.000 2.044 340 K HA -0.222 4.096 4.320 -0.003 0.000 0.210 340 K C 2.096 178.797 176.600 0.168 0.000 1.049 340 K CA 2.316 58.729 56.287 0.211 0.000 0.927 340 K CB -0.370 32.252 32.500 0.203 0.000 0.713 340 K HN 0.434 nan 8.250 nan 0.000 0.443 341 I N 1.111 121.742 120.570 0.102 0.000 2.286 341 I HA -0.282 3.886 4.170 -0.003 0.000 0.248 341 I C 2.303 178.429 176.117 0.016 0.000 1.115 341 I CA 1.400 62.730 61.300 0.050 0.000 1.392 341 I CB -0.170 37.855 38.000 0.041 0.000 1.065 341 I HN 0.221 nan 8.210 nan 0.000 0.418 342 K N 0.267 120.685 120.400 0.030 0.000 2.057 342 K HA -0.123 4.195 4.320 -0.003 0.000 0.207 342 K C 2.060 178.658 176.600 -0.002 0.000 1.049 342 K CA 1.238 57.536 56.287 0.018 0.000 0.931 342 K CB -0.190 32.326 32.500 0.027 0.000 0.714 342 K HN 0.142 nan 8.250 nan 0.000 0.440 343 V N 1.802 121.718 119.914 0.003 0.000 2.358 343 V HA -0.232 3.886 4.120 -0.003 0.000 0.246 343 V C 1.962 177.932 176.094 -0.206 0.000 1.047 343 V CA 1.768 64.041 62.300 -0.045 0.000 1.035 343 V CB -0.432 31.425 31.823 0.056 0.000 0.658 343 V HN 0.326 nan 8.190 nan 0.000 0.452 344 E N -0.098 119.932 120.200 -0.284 0.000 2.077 344 E HA -0.236 4.113 4.350 -0.003 0.000 0.193 344 E C 1.993 178.445 176.600 -0.246 0.000 0.989 344 E CA 1.438 57.574 56.400 -0.440 0.000 0.800 344 E CB -0.199 29.285 29.700 -0.358 0.000 0.746 344 E HN 0.579 nan 8.360 nan 0.000 0.452 345 D N 0.562 120.889 120.400 -0.120 0.000 2.104 345 D HA -0.160 4.479 4.640 -0.003 0.000 0.194 345 D C 2.079 178.399 176.300 0.034 0.000 0.994 345 D CA 0.931 54.903 54.000 -0.047 0.000 0.830 345 D CB -0.172 40.641 40.800 0.023 0.000 0.959 345 D HN 0.134 nan 8.370 nan 0.000 0.452 346 Q N 0.059 119.872 119.800 0.021 0.000 2.096 346 Q HA -0.089 4.249 4.340 -0.003 0.000 0.204 346 Q C 2.632 178.621 176.000 -0.019 0.000 0.982 346 Q CA 0.669 56.496 55.803 0.040 0.000 0.850 346 Q CB -0.325 28.406 28.738 -0.011 0.000 0.901 346 Q HN 0.393 nan 8.270 nan 0.000 0.422 347 L N -0.105 121.039 121.223 -0.132 0.000 2.109 347 L HA -0.130 4.208 4.340 -0.003 0.000 0.207 347 L C 2.470 179.277 176.870 -0.106 0.000 1.086 347 L CA 0.450 55.170 54.840 -0.201 0.000 0.760 347 L CB -0.419 41.448 42.059 -0.319 0.000 0.910 347 L HN 0.017 nan 8.230 nan 0.000 0.437 348 V N -0.610 119.255 119.914 -0.081 0.000 2.255 348 V HA -0.336 3.782 4.120 -0.003 0.000 0.247 348 V C 2.554 178.703 176.094 0.090 0.000 1.051 348 V CA 1.776 64.075 62.300 -0.002 0.000 1.018 348 V CB -0.769 31.001 31.823 -0.088 0.000 0.641 348 V HN 0.459 nan 8.190 nan 0.000 0.445 349 H N 0.096 119.220 119.070 0.091 0.000 2.352 349 H HA -0.135 4.419 4.556 -0.003 0.000 0.299 349 H C 2.376 177.738 175.328 0.057 0.000 1.097 349 H CA 1.876 57.979 56.048 0.093 0.000 1.311 349 H CB -0.501 29.274 29.762 0.022 0.000 1.377 349 H HN 0.474 nan 8.280 nan 0.000 0.504 350 A N 1.319 124.180 122.820 0.067 0.000 1.877 350 A HA -0.205 4.114 4.320 -0.003 0.000 0.216 350 A C 2.170 179.684 177.584 -0.117 0.000 1.186 350 A CA 1.517 53.508 52.037 -0.076 0.000 0.620 350 A CB -0.666 18.208 19.000 -0.210 0.000 0.822 350 A HN 0.449 nan 8.150 nan 0.000 0.443 351 H N -1.673 117.346 119.070 -0.085 0.000 2.321 351 H HA -0.114 4.440 4.556 -0.003 0.000 0.300 351 H C 1.966 177.169 175.328 -0.209 0.000 1.087 351 H CA 1.839 57.768 56.048 -0.198 0.000 1.319 351 H CB -0.511 29.054 29.762 -0.328 0.000 1.379 351 H HN 0.567 nan 8.280 nan 0.000 0.501 352 F N 1.301 121.307 119.950 0.094 0.000 2.234 352 F HA -0.082 4.444 4.527 -0.002 0.000 0.299 352 F C 2.509 178.333 175.800 0.040 0.000 1.087 352 F CA 0.875 58.907 58.000 0.053 0.000 1.340 352 F CB -0.165 38.855 39.000 0.033 0.000 1.031 352 F HN 0.169 nan 8.300 nan 0.000 0.500 353 E N -0.015 120.301 120.200 0.193 0.000 2.106 353 E HA -0.146 4.202 4.350 -0.003 0.000 0.192 353 E C 2.421 179.048 176.600 0.045 0.000 0.984 353 E CA 0.946 57.405 56.400 0.099 0.000 0.806 353 E CB -0.317 29.420 29.700 0.061 0.000 0.750 353 E HN 0.338 nan 8.360 nan 0.000 0.458 354 A N 1.722 124.552 122.820 0.016 0.000 1.908 354 A HA -0.274 4.044 4.320 -0.003 0.000 0.218 354 A C 2.068 179.656 177.584 0.007 0.000 1.181 354 A CA 1.816 53.847 52.037 -0.010 0.000 0.627 354 A CB -0.435 18.541 19.000 -0.039 0.000 0.818 354 A HN 0.098 nan 8.150 nan 0.000 0.445 355 K N -0.314 120.102 120.400 0.028 0.000 2.063 355 K HA -0.123 4.195 4.320 -0.003 0.000 0.208 355 K C 2.140 178.777 176.600 0.061 0.000 1.048 355 K CA 1.367 57.679 56.287 0.043 0.000 0.928 355 K CB -0.366 32.179 32.500 0.075 0.000 0.713 355 K HN 0.363 nan 8.250 nan 0.000 0.442 356 A N 0.957 123.826 122.820 0.082 0.000 1.902 356 A HA -0.117 4.201 4.320 -0.003 0.000 0.217 356 A C 2.329 179.930 177.584 0.027 0.000 1.181 356 A CA 1.926 54.001 52.037 0.063 0.000 0.623 356 A CB -0.843 18.195 19.000 0.065 0.000 0.818 356 A HN 0.508 nan 8.150 nan 0.000 0.443 357 A N -0.352 122.475 122.820 0.012 0.000 1.902 357 A HA -0.025 4.293 4.320 -0.003 0.000 0.217 357 A C 2.177 179.759 177.584 -0.003 0.000 1.181 357 A CA 1.489 53.523 52.037 -0.005 0.000 0.623 357 A CB -0.597 18.393 19.000 -0.016 0.000 0.818 357 A HN 0.465 nan 8.150 nan 0.000 0.443 358 L N -0.502 120.721 121.223 -0.001 0.000 2.046 358 L HA -0.190 4.148 4.340 -0.003 0.000 0.208 358 L C 1.987 178.861 176.870 0.006 0.000 1.077 358 L CA 1.432 56.270 54.840 -0.002 0.000 0.747 358 L CB -0.587 41.469 42.059 -0.005 0.000 0.896 358 L HN 0.276 nan 8.230 nan 0.000 0.432 359 D N 0.105 120.515 120.400 0.017 0.000 2.218 359 D HA -0.127 4.511 4.640 -0.003 0.000 0.204 359 D C 1.992 178.302 176.300 0.018 0.000 0.976 359 D CA 1.322 55.336 54.000 0.023 0.000 0.853 359 D CB 0.045 40.867 40.800 0.038 0.000 0.939 359 D HN 0.317 nan 8.370 nan 0.000 0.481 360 A N -0.665 122.163 122.820 0.013 0.000 2.251 360 A HA 0.444 4.762 4.320 -0.003 0.000 0.209 360 A C 1.669 179.255 177.584 0.002 0.000 1.187 360 A CA 0.972 53.014 52.037 0.008 0.000 0.823 360 A CB -0.015 18.985 19.000 0.001 0.000 0.846 360 A HN 0.235 nan 8.150 nan 0.000 0.486 361 G N -2.023 106.777 108.800 0.000 0.000 2.148 361 G HA2 0.155 4.114 3.960 -0.003 0.000 0.203 361 G HA3 0.155 4.114 3.960 -0.003 0.000 0.203 361 G C 0.383 175.278 174.900 -0.008 0.000 0.993 361 G CA 0.054 45.152 45.100 -0.003 0.000 0.661 361 G HN 1.530 nan 8.290 nan 0.000 0.518 362 A N 0.859 123.672 122.820 -0.011 0.000 2.540 362 A HA 0.602 4.920 4.320 -0.003 0.000 0.239 362 A C 1.184 178.757 177.584 -0.018 0.000 1.061 362 A CA 1.403 53.430 52.037 -0.016 0.000 0.758 362 A CB 0.070 19.058 19.000 -0.020 0.000 0.991 362 A HN 1.867 nan 8.150 nan 0.000 0.502 363 T N 0.161 114.704 114.554 -0.020 0.000 2.816 363 T HA 0.300 4.649 4.350 -0.003 0.000 0.282 363 T C 0.878 175.561 174.700 -0.027 0.000 0.993 363 T CA 0.138 62.225 62.100 -0.021 0.000 0.994 363 T CB 0.675 69.532 68.868 -0.019 0.000 1.025 363 T HN 0.675 nan 8.240 nan 0.000 0.529 364 E N 0.547 120.729 120.200 -0.029 0.000 2.070 364 E HA -0.186 4.162 4.350 -0.003 0.000 0.197 364 E C 2.458 179.036 176.600 -0.037 0.000 1.004 364 E CA 1.328 57.706 56.400 -0.036 0.000 0.805 364 E CB -0.479 29.200 29.700 -0.035 0.000 0.744 364 E HN 0.797 nan 8.360 nan 0.000 0.451 365 A N 1.340 124.142 122.820 -0.031 0.000 1.902 365 A HA -0.245 4.073 4.320 -0.003 0.000 0.217 365 A C 1.926 179.492 177.584 -0.031 0.000 1.181 365 A CA 1.549 53.568 52.037 -0.030 0.000 0.623 365 A CB -0.407 18.578 19.000 -0.024 0.000 0.818 365 A HN 0.182 nan 8.150 nan 0.000 0.443 366 E N -0.949 119.234 120.200 -0.029 0.000 2.106 366 E HA -0.140 4.208 4.350 -0.003 0.000 0.192 366 E C 1.960 178.539 176.600 -0.036 0.000 0.984 366 E CA 1.224 57.606 56.400 -0.029 0.000 0.806 366 E CB -0.170 29.514 29.700 -0.026 0.000 0.750 366 E HN 0.475 nan 8.360 nan 0.000 0.458 367 M N 0.510 120.086 119.600 -0.040 0.000 2.349 367 M HA -0.053 4.426 4.480 -0.003 0.000 0.266 367 M C 2.077 178.340 176.300 -0.061 0.000 1.076 367 M CA 0.980 56.250 55.300 -0.050 0.000 1.126 367 M CB -0.503 32.066 32.600 -0.052 0.000 1.392 367 M HN -0.109 nan 8.290 nan 0.000 0.440 368 K N 1.428 121.793 120.400 -0.058 0.000 2.020 368 K HA -0.138 4.181 4.320 -0.003 0.000 0.212 368 K C -1.017 175.542 176.600 -0.068 0.000 1.050 368 K CA 1.882 58.129 56.287 -0.067 0.000 0.929 368 K CB -1.593 30.874 32.500 -0.056 0.000 0.714 368 K HN 0.108 nan 8.250 nan 0.000 0.443 369 P HA -0.109 nan 4.420 nan 0.000 0.215 369 P C 1.237 178.505 177.300 -0.054 0.000 1.153 369 P CA 1.377 64.452 63.100 -0.042 0.000 0.853 369 P CB 0.001 31.683 31.700 -0.029 0.000 0.788 370 I N -0.828 119.705 120.570 -0.061 0.000 2.163 370 I HA -0.275 3.893 4.170 -0.003 0.000 0.240 370 I C 2.494 178.548 176.117 -0.105 0.000 1.081 370 I CA 1.575 62.831 61.300 -0.073 0.000 1.353 370 I CB -0.723 37.236 38.000 -0.068 0.000 1.054 370 I HN -0.051 nan 8.210 nan 0.000 0.407 371 Q N 0.446 120.176 119.800 -0.115 0.000 2.135 371 Q HA -0.235 4.104 4.340 -0.003 0.000 0.204 371 Q C 1.781 177.663 176.000 -0.197 0.000 0.981 371 Q CA 1.572 57.284 55.803 -0.152 0.000 0.856 371 Q CB -0.145 28.506 28.738 -0.144 0.000 0.902 371 Q HN 0.469 nan 8.270 nan 0.000 0.425 372 D N 0.714 121.006 120.400 -0.181 0.000 2.104 372 D HA -0.156 4.482 4.640 -0.003 0.000 0.194 372 D C 1.412 177.544 176.300 -0.279 0.000 0.994 372 D CA 1.203 55.046 54.000 -0.262 0.000 0.830 372 D CB -0.236 40.493 40.800 -0.118 0.000 0.959 372 D HN 0.198 nan 8.370 nan 0.000 0.452 373 D N 0.255 120.593 120.400 -0.102 0.000 2.097 373 D HA -0.080 4.558 4.640 -0.003 0.000 0.195 373 D C 2.360 178.625 176.300 -0.060 0.000 0.989 373 D CA 0.369 54.356 54.000 -0.021 0.000 0.827 373 D CB -0.310 40.480 40.800 -0.016 0.000 0.966 373 D HN 0.265 nan 8.370 nan 0.000 0.456 374 I N 0.708 121.199 120.570 -0.131 0.000 2.163 374 I HA -0.276 3.892 4.170 -0.003 0.000 0.243 374 I C 2.665 178.709 176.117 -0.122 0.000 1.085 374 I CA 0.977 62.174 61.300 -0.171 0.000 1.347 374 I CB -0.226 37.614 38.000 -0.267 0.000 1.044 374 I HN -0.042 nan 8.210 nan 0.000 0.408 375 R N 0.489 120.877 120.500 -0.186 0.000 2.094 375 R HA -0.236 4.102 4.340 -0.003 0.000 0.239 375 R C 2.295 178.591 176.300 -0.007 0.000 1.137 375 R CA 2.194 58.179 56.100 -0.191 0.000 0.943 375 R CB -0.430 29.641 30.300 -0.383 0.000 0.850 375 R HN 0.487 nan 8.270 nan 0.000 0.433 376 H N -0.815 118.296 119.070 0.068 0.000 2.363 376 H HA 0.030 4.584 4.556 -0.003 0.000 0.301 376 H C 2.127 177.566 175.328 0.185 0.000 1.074 376 H CA 0.867 57.008 56.048 0.154 0.000 1.354 376 H CB -0.002 29.819 29.762 0.099 0.000 1.397 376 H HN 0.432 nan 8.280 nan 0.000 0.516 377 A N 0.904 123.856 122.820 0.219 0.000 1.883 377 A HA -0.297 4.021 4.320 -0.003 0.000 0.217 377 A C 2.202 179.912 177.584 0.210 0.000 1.186 377 A CA 2.070 54.200 52.037 0.155 0.000 0.624 377 A CB -0.662 18.369 19.000 0.051 0.000 0.822 377 A HN 0.485 nan 8.150 nan 0.000 0.444 378 Q N -1.586 118.340 119.800 0.210 0.000 2.123 378 Q HA -0.153 4.186 4.340 -0.003 0.000 0.199 378 Q C 1.991 178.279 176.000 0.480 0.000 0.966 378 Q CA 1.175 57.180 55.803 0.338 0.000 0.845 378 Q CB -0.285 28.613 28.738 0.268 0.000 0.907 378 Q HN 0.863 nan 8.270 nan 0.000 0.439 379 W N 1.414 122.838 121.300 0.207 0.000 2.335 379 W HA -0.270 4.388 4.660 -0.003 0.000 0.311 379 W C 1.540 178.159 176.519 0.168 0.000 1.213 379 W CA 1.624 59.071 57.345 0.171 0.000 1.274 379 W CB -0.073 29.477 29.460 0.149 0.000 1.148 379 W HN 0.147 nan 8.180 nan 0.000 0.498 380 R N -0.795 119.730 120.500 0.042 0.000 2.081 380 R HA -0.216 4.122 4.340 -0.003 0.000 0.235 380 R C 2.045 178.301 176.300 -0.074 0.000 1.131 380 R CA 2.207 58.242 56.100 -0.109 0.000 0.960 380 R CB -1.348 28.993 30.300 0.069 0.000 0.856 380 R HN 0.351 nan 8.270 nan 0.000 0.436 381 W N 2.403 123.656 121.300 -0.078 0.000 2.333 381 W HA -0.223 4.435 4.660 -0.002 0.000 0.316 381 W C 1.703 178.171 176.519 -0.085 0.000 1.215 381 W CA 1.726 59.036 57.345 -0.059 0.000 1.278 381 W CB -0.427 29.020 29.460 -0.020 0.000 1.154 381 W HN -0.004 nan 8.180 nan 0.000 0.486 382 D N 0.317 120.481 120.400 -0.393 0.000 2.097 382 D HA -0.205 4.433 4.640 -0.003 0.000 0.195 382 D C 2.147 178.062 176.300 -0.641 0.000 0.989 382 D CA 1.671 55.203 54.000 -0.779 0.000 0.827 382 D CB -0.579 40.131 40.800 -0.150 0.000 0.966 382 D HN 0.215 nan 8.370 nan 0.000 0.456 383 L N 0.490 121.315 121.223 -0.664 0.000 2.131 383 L HA -0.013 4.325 4.340 -0.003 0.000 0.210 383 L C 2.176 178.816 176.870 -0.382 0.000 1.092 383 L CA 1.659 56.135 54.840 -0.607 0.000 0.759 383 L CB -0.708 40.826 42.059 -0.875 0.000 0.903 383 L HN 0.028 nan 8.230 nan 0.000 0.435 384 A N -0.247 122.353 122.820 -0.366 0.000 1.930 384 A HA -0.102 4.216 4.320 -0.003 0.000 0.217 384 A C 1.764 179.213 177.584 -0.224 0.000 1.175 384 A CA 1.966 53.864 52.037 -0.233 0.000 0.627 384 A CB -0.632 18.270 19.000 -0.164 0.000 0.815 384 A HN 0.560 nan 8.150 nan 0.000 0.443 385 I N -4.769 115.578 120.570 -0.372 0.000 4.240 385 I HA 0.530 4.699 4.170 -0.003 0.000 0.331 385 I C 1.581 177.521 176.117 -0.295 0.000 1.381 385 I CA -0.079 61.046 61.300 -0.292 0.000 1.136 385 I CB -0.351 37.478 38.000 -0.286 0.000 1.137 385 I HN 0.010 nan 8.210 nan 0.000 0.411 386 A N 0.338 122.965 122.820 -0.323 0.000 2.067 386 A HA 0.064 4.382 4.320 -0.003 0.000 0.219 386 A C 1.579 179.071 177.584 -0.152 0.000 1.158 386 A CA 1.101 52.994 52.037 -0.240 0.000 0.661 386 A CB -0.541 18.301 19.000 -0.264 0.000 0.801 386 A HN 0.428 nan 8.150 nan 0.000 0.452 387 S N -0.983 114.668 115.700 -0.081 0.000 2.452 387 S HA 0.349 4.817 4.470 -0.003 0.000 0.284 387 S C 0.547 175.142 174.600 -0.008 0.000 1.171 387 S CA -0.503 57.728 58.200 0.051 0.000 1.064 387 S CB 0.075 63.378 63.200 0.173 0.000 0.967 387 S HN 0.536 nan 8.310 nan 0.000 0.484 388 H N 3.106 122.311 119.070 0.224 0.000 2.545 388 H HA 0.122 4.676 4.556 -0.003 0.000 0.282 388 H C 1.921 177.373 175.328 0.206 0.000 1.020 388 H CA 1.056 57.231 56.048 0.211 0.000 1.243 388 H CB 0.243 30.122 29.762 0.195 0.000 1.377 388 H HN 0.688 nan 8.280 nan 0.000 0.581 389 G N -0.304 108.605 108.800 0.181 0.000 3.088 389 G HA2 -0.053 3.905 3.960 -0.003 0.000 0.217 389 G HA3 -0.053 3.905 3.960 -0.003 0.000 0.217 389 G C 1.398 176.071 174.900 -0.377 0.000 1.159 389 G CA -0.092 44.877 45.100 -0.217 0.000 0.760 389 G HN 0.283 nan 8.290 nan 0.000 0.550 390 I N 1.910 122.476 120.570 -0.008 0.000 2.248 390 I HA -0.228 3.940 4.170 -0.003 0.000 0.248 390 I C 2.547 178.656 176.117 -0.014 0.000 1.107 390 I CA 1.822 63.144 61.300 0.037 0.000 1.373 390 I CB -0.258 37.785 38.000 0.072 0.000 1.055 390 I HN 0.549 nan 8.210 nan 0.000 0.418 391 H N -2.049 117.021 119.070 0.000 0.000 2.521 391 H HA -0.068 4.487 4.556 -0.003 0.000 0.286 391 H C 1.859 177.201 175.328 0.023 0.000 1.034 391 H CA 1.466 57.526 56.048 0.019 0.000 1.278 391 H CB -0.512 29.267 29.762 0.028 0.000 1.386 391 H HN 0.430 nan 8.280 nan 0.000 0.567 392 M N 0.361 119.613 119.600 -0.581 0.000 2.556 392 M HA 0.106 4.584 4.480 -0.003 0.000 0.259 392 M C 1.636 177.890 176.300 -0.076 0.000 1.175 392 M CA 1.511 56.612 55.300 -0.331 0.000 1.202 392 M CB -0.210 32.097 32.600 -0.489 0.000 1.298 392 M HN 0.324 nan 8.290 nan 0.000 0.492 393 H N -0.195 118.874 119.070 -0.002 0.000 2.389 393 H HA 0.327 4.881 4.556 -0.003 0.000 0.299 393 H C 0.226 175.607 175.328 0.089 0.000 1.081 393 H CA 0.681 56.791 56.048 0.104 0.000 1.345 393 H CB 0.080 29.932 29.762 0.150 0.000 1.393 393 H HN 0.470 nan 8.280 nan 0.000 0.520 394 A N 0.051 122.965 122.820 0.157 0.000 3.411 394 A HA 0.169 4.488 4.320 -0.003 0.000 0.238 394 A C -2.048 175.569 177.584 0.055 0.000 1.140 394 A CA -0.842 51.243 52.037 0.080 0.000 0.980 394 A CB 0.350 19.383 19.000 0.054 0.000 1.371 394 A HN 0.019 nan 8.150 nan 0.000 0.700 395 P HA -0.228 nan 4.420 nan 0.000 0.215 395 P C 1.382 178.708 177.300 0.043 0.000 1.153 395 P CA 1.818 64.955 63.100 0.062 0.000 0.853 395 P CB 0.200 31.945 31.700 0.075 0.000 0.788 396 E N 1.109 121.326 120.200 0.028 0.000 2.110 396 E HA -0.233 4.115 4.350 -0.003 0.000 0.193 396 E C 1.919 178.525 176.600 0.009 0.000 0.988 396 E CA 1.471 57.880 56.400 0.015 0.000 0.804 396 E CB -0.787 28.915 29.700 0.004 0.000 0.745 396 E HN 0.184 nan 8.360 nan 0.000 0.458 397 E N 1.220 121.423 120.200 0.005 0.000 2.072 397 E HA -0.044 4.304 4.350 -0.003 0.000 0.190 397 E C 2.178 178.777 176.600 -0.002 0.000 0.982 397 E CA 1.727 58.125 56.400 -0.005 0.000 0.803 397 E CB -0.849 28.842 29.700 -0.014 0.000 0.755 397 E HN 0.345 nan 8.360 nan 0.000 0.453 398 G N 0.979 109.784 108.800 0.009 0.000 2.446 398 G HA2 -0.264 3.694 3.960 -0.003 0.000 0.217 398 G HA3 -0.264 3.694 3.960 -0.003 0.000 0.217 398 G C 1.626 176.533 174.900 0.012 0.000 1.168 398 G CA 1.133 46.236 45.100 0.005 0.000 0.771 398 G HN 0.310 nan 8.290 nan 0.000 0.551 399 L N -0.308 120.930 121.223 0.025 0.000 2.017 399 L HA -0.061 4.277 4.340 -0.003 0.000 0.208 399 L C 2.956 179.840 176.870 0.023 0.000 1.073 399 L CA 1.425 56.282 54.840 0.029 0.000 0.745 399 L CB -0.420 41.657 42.059 0.031 0.000 0.894 399 L HN 0.179 nan 8.230 nan 0.000 0.432 400 R N 0.206 120.714 120.500 0.014 0.000 2.080 400 R HA -0.213 4.125 4.340 -0.003 0.000 0.236 400 R C 2.354 178.661 176.300 0.012 0.000 1.137 400 R CA 1.932 58.038 56.100 0.010 0.000 0.943 400 R CB -0.225 30.077 30.300 0.003 0.000 0.846 400 R HN 0.269 nan 8.270 nan 0.000 0.431 401 M N 0.377 119.978 119.600 0.001 0.000 2.117 401 M HA -0.191 4.287 4.480 -0.003 0.000 0.262 401 M C 2.281 178.593 176.300 0.019 0.000 1.065 401 M CA 1.600 56.896 55.300 -0.007 0.000 1.114 401 M CB -0.246 32.324 32.600 -0.050 0.000 1.361 401 M HN 0.184 nan 8.290 nan 0.000 0.408 402 L N -0.442 120.801 121.223 0.033 0.000 2.083 402 L HA -0.127 4.211 4.340 -0.003 0.000 0.209 402 L C 2.709 179.620 176.870 0.069 0.000 1.083 402 L CA 1.283 56.169 54.840 0.076 0.000 0.752 402 L CB -1.267 40.844 42.059 0.088 0.000 0.899 402 L HN 0.436 nan 8.230 nan 0.000 0.433 403 G N -0.201 108.627 108.800 0.047 0.000 2.446 403 G HA2 -0.319 3.639 3.960 -0.003 0.000 0.217 403 G HA3 -0.319 3.639 3.960 -0.003 0.000 0.217 403 G C 1.712 176.636 174.900 0.040 0.000 1.168 403 G CA 1.430 46.553 45.100 0.038 0.000 0.771 403 G HN 0.458 nan 8.290 nan 0.000 0.551 404 T N -0.650 113.927 114.554 0.040 0.000 2.821 404 T HA 0.187 4.536 4.350 -0.003 0.000 0.267 404 T C 2.558 177.296 174.700 0.063 0.000 1.046 404 T CA 1.740 63.866 62.100 0.044 0.000 1.139 404 T CB -0.380 68.512 68.868 0.040 0.000 0.871 404 T HN 0.370 nan 8.240 nan 0.000 0.454 405 A N 1.667 124.534 122.820 0.079 0.000 1.883 405 A HA -0.008 4.310 4.320 -0.003 0.000 0.217 405 A C 2.422 180.051 177.584 0.075 0.000 1.186 405 A CA 2.182 54.283 52.037 0.107 0.000 0.624 405 A CB -0.932 18.163 19.000 0.158 0.000 0.822 405 A HN 0.520 nan 8.150 nan 0.000 0.444 406 M N -0.024 119.612 119.600 0.060 0.000 2.159 406 M HA -0.128 4.350 4.480 -0.003 0.000 0.263 406 M C 1.563 177.879 176.300 0.026 0.000 1.063 406 M CA 2.239 57.560 55.300 0.035 0.000 1.110 406 M CB -0.492 32.128 32.600 0.033 0.000 1.374 406 M HN 0.507 nan 8.290 nan 0.000 0.411 407 D N -0.259 120.160 120.400 0.031 0.000 2.104 407 D HA -0.198 4.440 4.640 -0.003 0.000 0.194 407 D C 1.710 178.026 176.300 0.027 0.000 0.994 407 D CA 1.438 55.453 54.000 0.025 0.000 0.830 407 D CB 0.085 40.902 40.800 0.027 0.000 0.959 407 D HN 0.145 nan 8.370 nan 0.000 0.452 408 K N 0.009 120.435 120.400 0.043 0.000 2.228 408 K HA 0.132 4.450 4.320 -0.003 0.000 0.202 408 K C 1.975 178.587 176.600 0.019 0.000 1.051 408 K CA 0.855 57.172 56.287 0.050 0.000 0.960 408 K CB -0.484 32.076 32.500 0.101 0.000 0.743 408 K HN 0.224 nan 8.250 nan 0.000 0.458 409 A N 1.379 124.204 122.820 0.008 0.000 1.898 409 A HA -0.048 4.270 4.320 -0.003 0.000 0.216 409 A C 2.389 179.958 177.584 -0.026 0.000 1.181 409 A CA 1.853 53.874 52.037 -0.025 0.000 0.620 409 A CB -0.554 18.427 19.000 -0.032 0.000 0.819 409 A HN 0.251 nan 8.150 nan 0.000 0.442 410 A N 0.310 123.122 122.820 -0.013 0.000 1.883 410 A HA -0.238 4.080 4.320 -0.003 0.000 0.217 410 A C 1.788 179.362 177.584 -0.017 0.000 1.186 410 A CA 2.120 54.148 52.037 -0.015 0.000 0.624 410 A CB -0.731 18.265 19.000 -0.007 0.000 0.822 410 A HN 0.452 nan 8.150 nan 0.000 0.444 411 D N -0.086 120.308 120.400 -0.009 0.000 2.104 411 D HA -0.069 4.569 4.640 -0.003 0.000 0.194 411 D C 2.279 178.566 176.300 -0.022 0.000 0.994 411 D CA 1.688 55.682 54.000 -0.009 0.000 0.830 411 D CB -0.518 40.285 40.800 0.005 0.000 0.959 411 D HN 0.421 nan 8.370 nan 0.000 0.452 412 A N 0.825 123.626 122.820 -0.031 0.000 1.883 412 A HA -0.211 4.107 4.320 -0.003 0.000 0.217 412 A C 2.178 179.731 177.584 -0.053 0.000 1.186 412 A CA 1.527 53.532 52.037 -0.053 0.000 0.624 412 A CB -0.442 18.508 19.000 -0.083 0.000 0.822 412 A HN 0.137 nan 8.150 nan 0.000 0.444 413 R N -1.249 119.222 120.500 -0.048 0.000 2.115 413 R HA -0.045 4.293 4.340 -0.003 0.000 0.226 413 R C 2.237 178.513 176.300 -0.041 0.000 1.100 413 R CA 1.591 57.664 56.100 -0.044 0.000 0.980 413 R CB -0.567 29.708 30.300 -0.043 0.000 0.875 413 R HN 0.543 nan 8.270 nan 0.000 0.445 414 T N 1.169 115.702 114.554 -0.036 0.000 2.701 414 T HA -0.093 4.255 4.350 -0.003 0.000 0.263 414 T C 1.642 176.323 174.700 -0.031 0.000 1.040 414 T CA 1.071 63.152 62.100 -0.032 0.000 1.147 414 T CB -0.033 68.820 68.868 -0.025 0.000 0.865 414 T HN 0.220 nan 8.240 nan 0.000 0.426 415 K N 0.712 121.094 120.400 -0.030 0.000 2.089 415 K HA -0.092 4.226 4.320 -0.003 0.000 0.210 415 K C 2.245 178.824 176.600 -0.035 0.000 1.048 415 K CA 1.218 57.487 56.287 -0.031 0.000 0.926 415 K CB -0.459 32.022 32.500 -0.032 0.000 0.714 415 K HN 0.271 nan 8.250 nan 0.000 0.448 416 L N 0.233 121.432 121.223 -0.040 0.000 2.017 416 L HA -0.201 4.137 4.340 -0.003 0.000 0.208 416 L C 2.560 179.405 176.870 -0.042 0.000 1.073 416 L CA 1.182 55.998 54.840 -0.040 0.000 0.745 416 L CB -0.481 41.555 42.059 -0.039 0.000 0.894 416 L HN 0.226 nan 8.230 nan 0.000 0.432 417 A N -0.032 122.762 122.820 -0.044 0.000 1.908 417 A HA -0.228 4.090 4.320 -0.003 0.000 0.218 417 A C 2.361 179.917 177.584 -0.047 0.000 1.181 417 A CA 1.634 53.641 52.037 -0.050 0.000 0.627 417 A CB -0.494 18.477 19.000 -0.048 0.000 0.818 417 A HN 0.335 nan 8.150 nan 0.000 0.445 418 R N -1.249 119.228 120.500 -0.038 0.000 2.073 418 R HA -0.111 4.227 4.340 -0.003 0.000 0.234 418 R C 2.174 178.454 176.300 -0.033 0.000 1.134 418 R CA 1.438 57.518 56.100 -0.033 0.000 0.952 418 R CB -0.705 29.579 30.300 -0.027 0.000 0.850 418 R HN 0.491 nan 8.270 nan 0.000 0.433 419 L N 1.440 122.643 121.223 -0.034 0.000 1.989 419 L HA -0.169 4.169 4.340 -0.003 0.000 0.211 419 L C 2.084 178.932 176.870 -0.037 0.000 1.071 419 L CA 1.655 56.475 54.840 -0.033 0.000 0.749 419 L CB -0.560 41.479 42.059 -0.032 0.000 0.890 419 L HN 0.139 nan 8.230 nan 0.000 0.431 420 L N -0.594 120.602 121.223 -0.046 0.000 2.013 420 L HA -0.267 4.071 4.340 -0.003 0.000 0.212 420 L C 2.699 179.532 176.870 -0.062 0.000 1.073 420 L CA 1.440 56.245 54.840 -0.060 0.000 0.753 420 L CB -0.968 41.041 42.059 -0.083 0.000 0.890 420 L HN 0.437 nan 8.230 nan 0.000 0.432 421 A N 0.141 122.927 122.820 -0.057 0.000 1.892 421 A HA -0.297 4.022 4.320 -0.003 0.000 0.218 421 A C 2.407 179.972 177.584 -0.033 0.000 1.188 421 A CA 2.645 54.654 52.037 -0.047 0.000 0.631 421 A CB -1.226 17.750 19.000 -0.038 0.000 0.822 421 A HN 0.568 nan 8.150 nan 0.000 0.447 422 T N -2.822 111.715 114.554 -0.029 0.000 2.929 422 T HA -0.081 4.268 4.350 -0.003 0.000 0.271 422 T C 1.289 175.978 174.700 -0.019 0.000 1.085 422 T CA 1.498 63.585 62.100 -0.021 0.000 1.125 422 T CB -0.191 68.665 68.868 -0.020 0.000 0.874 422 T HN 0.308 nan 8.240 nan 0.000 0.494 423 K N 0.959 121.345 120.400 -0.023 0.000 2.417 423 K HA 0.349 4.667 4.320 -0.003 0.000 0.196 423 K C 1.584 178.175 176.600 -0.015 0.000 1.023 423 K CA 0.460 56.737 56.287 -0.017 0.000 1.122 423 K CB -0.157 32.331 32.500 -0.019 0.000 0.850 423 K HN 0.593 nan 8.250 nan 0.000 0.521 424 G N 1.634 110.423 108.800 -0.018 0.000 2.143 424 G HA2 -0.256 3.702 3.960 -0.003 0.000 0.249 424 G HA3 -0.256 3.702 3.960 -0.003 0.000 0.249 424 G C 0.044 174.934 174.900 -0.017 0.000 0.981 424 G CA -0.102 44.992 45.100 -0.010 0.000 0.665 424 G HN 0.316 nan 8.290 nan 0.000 0.528 425 I N 1.473 122.008 120.570 -0.058 0.000 2.339 425 I HA 0.480 4.649 4.170 -0.003 0.000 0.290 425 I C 1.276 177.290 176.117 -0.172 0.000 0.994 425 I CA 0.168 61.382 61.300 -0.144 0.000 1.191 425 I CB 1.830 39.702 38.000 -0.215 0.000 1.343 425 I HN 0.205 nan 8.210 nan 0.000 0.458 426 T N 0.311 114.770 114.554 -0.158 0.000 3.058 426 T HA 0.155 4.503 4.350 -0.003 0.000 0.278 426 T C 0.448 175.109 174.700 -0.065 0.000 0.974 426 T CA -0.271 61.775 62.100 -0.091 0.000 0.893 426 T CB -0.256 68.600 68.868 -0.019 0.000 1.138 426 T HN 0.591 nan 8.240 nan 0.000 0.529 427 H N 0.343 119.408 119.070 -0.009 0.000 2.495 427 H HA 0.543 5.097 4.556 -0.003 0.000 0.350 427 H C -0.315 175.006 175.328 -0.012 0.000 1.202 427 H CA -0.616 55.425 56.048 -0.011 0.000 1.322 427 H CB 1.187 30.944 29.762 -0.009 0.000 1.544 427 H HN 0.304 nan 8.280 nan 0.000 0.565 428 E N 1.394 121.670 120.200 0.127 0.000 2.415 428 E HA 0.043 4.391 4.350 -0.003 0.000 0.263 428 E C -0.112 176.590 176.600 0.169 0.000 0.995 428 E CA -0.645 55.798 56.400 0.071 0.000 0.915 428 E CB 0.423 30.146 29.700 0.038 0.000 0.951 428 E HN 0.337 nan 8.360 nan 0.000 0.449 429 I N 4.983 125.610 120.570 0.095 0.000 2.452 429 I HA -0.010 4.158 4.170 -0.003 0.000 0.287 429 I C 0.586 176.772 176.117 0.115 0.000 1.079 429 I CA 0.071 61.448 61.300 0.128 0.000 1.387 429 I CB 0.535 38.594 38.000 0.099 0.000 1.404 429 I HN 0.587 nan 8.210 nan 0.000 0.522 430 Q N 5.046 124.894 119.800 0.081 0.000 2.340 430 Q HA 0.369 4.707 4.340 -0.003 0.000 0.249 430 Q C -0.225 175.711 176.000 -0.107 0.000 0.957 430 Q CA -0.414 55.391 55.803 0.004 0.000 0.882 430 Q CB 1.941 30.667 28.738 -0.020 0.000 1.235 430 Q HN 0.333 nan 8.270 nan 0.000 0.439 431 I N 3.944 124.403 120.570 -0.184 0.000 2.392 431 I HA 0.286 4.454 4.170 -0.003 0.000 0.295 431 I C -1.628 174.242 176.117 -0.412 0.000 0.985 431 I CA -2.432 58.584 61.300 -0.472 0.000 1.221 431 I CB 0.378 38.132 38.000 -0.410 0.000 1.366 431 I HN 0.397 nan 8.210 nan 0.000 0.467 432 P HA 0.030 nan 4.420 nan 0.000 0.271 432 P C -0.485 176.695 177.300 -0.201 0.000 1.238 432 P CA -0.308 62.615 63.100 -0.294 0.000 0.794 432 P CB 0.601 32.151 31.700 -0.249 0.000 0.959 433 D N 0.783 121.116 120.400 -0.112 0.000 2.358 433 D HA 0.064 4.703 4.640 -0.003 0.000 0.258 433 D C 0.481 176.750 176.300 -0.051 0.000 1.223 433 D CA -0.112 53.845 54.000 -0.072 0.000 0.886 433 D CB -0.350 40.422 40.800 -0.046 0.000 1.120 433 D HN 0.349 nan 8.370 nan 0.000 0.482 434 I N 0.846 121.388 120.570 -0.047 0.000 3.569 434 I HA 0.181 4.349 4.170 -0.003 0.000 0.334 434 I C 1.052 177.163 176.117 -0.010 0.000 1.570 434 I CA -0.520 60.772 61.300 -0.015 0.000 1.082 434 I CB 0.247 38.247 38.000 0.000 0.000 1.323 434 I HN 0.149 nan 8.210 nan 0.000 0.489 435 S N 0.046 115.738 115.700 -0.013 0.000 2.481 435 S HA 0.001 4.469 4.470 -0.003 0.000 0.231 435 S C 1.080 175.681 174.600 0.002 0.000 0.996 435 S CA 0.803 58.998 58.200 -0.008 0.000 0.942 435 S CB -0.811 62.383 63.200 -0.010 0.000 0.768 435 S HN 0.722 nan 8.310 nan 0.000 0.520 436 T N -2.213 112.346 114.554 0.008 0.000 2.906 436 T HA 0.493 4.841 4.350 -0.003 0.000 0.295 436 T C 0.365 175.080 174.700 0.026 0.000 1.075 436 T CA -0.938 61.171 62.100 0.016 0.000 1.005 436 T CB 2.109 70.985 68.868 0.013 0.000 1.136 436 T HN 0.009 nan 8.240 nan 0.000 0.498 437 K N 0.492 120.913 120.400 0.035 0.000 2.059 437 K HA -0.244 4.075 4.320 -0.003 0.000 0.212 437 K C 1.621 178.246 176.600 0.042 0.000 1.050 437 K CA 2.278 58.593 56.287 0.047 0.000 0.927 437 K CB -0.237 32.295 32.500 0.054 0.000 0.714 437 K HN 0.681 nan 8.250 nan 0.000 0.447 438 E N 0.664 120.883 120.200 0.031 0.000 2.077 438 E HA -0.134 4.214 4.350 -0.003 0.000 0.193 438 E C 1.922 178.538 176.600 0.026 0.000 0.989 438 E CA 1.462 57.877 56.400 0.026 0.000 0.800 438 E CB 0.028 29.739 29.700 0.019 0.000 0.746 438 E HN 0.314 nan 8.360 nan 0.000 0.452 439 K N 0.102 120.515 120.400 0.022 0.000 2.057 439 K HA -0.018 4.301 4.320 -0.003 0.000 0.206 439 K C 2.143 178.762 176.600 0.032 0.000 1.050 439 K CA 1.091 57.389 56.287 0.020 0.000 0.935 439 K CB -0.153 32.352 32.500 0.009 0.000 0.715 439 K HN 0.119 nan 8.250 nan 0.000 0.439 440 A N 1.440 124.284 122.820 0.040 0.000 1.902 440 A HA -0.226 4.092 4.320 -0.003 0.000 0.217 440 A C 2.039 179.665 177.584 0.069 0.000 1.181 440 A CA 1.362 53.435 52.037 0.061 0.000 0.623 440 A CB -0.445 18.590 19.000 0.058 0.000 0.818 440 A HN 0.296 nan 8.150 nan 0.000 0.443 441 Q N -1.024 118.810 119.800 0.058 0.000 2.119 441 Q HA -0.232 4.106 4.340 -0.003 0.000 0.201 441 Q C 2.333 178.362 176.000 0.048 0.000 0.972 441 Q CA 1.582 57.418 55.803 0.055 0.000 0.847 441 Q CB -0.177 28.589 28.738 0.047 0.000 0.903 441 Q HN 0.852 nan 8.270 nan 0.000 0.433 442 Q N 0.353 120.178 119.800 0.042 0.000 2.050 442 Q HA -0.192 4.146 4.340 -0.003 0.000 0.202 442 Q C 2.024 178.054 176.000 0.050 0.000 0.980 442 Q CA 1.421 57.247 55.803 0.037 0.000 0.840 442 Q CB -0.163 28.592 28.738 0.028 0.000 0.898 442 Q HN 0.389 nan 8.270 nan 0.000 0.424 443 A N 1.206 124.064 122.820 0.063 0.000 1.978 443 A HA -0.158 4.160 4.320 -0.003 0.000 0.220 443 A C 1.885 179.542 177.584 0.122 0.000 1.170 443 A CA 1.540 53.633 52.037 0.092 0.000 0.636 443 A CB -0.800 18.268 19.000 0.112 0.000 0.810 443 A HN 0.674 nan 8.150 nan 0.000 0.448 444 I N -4.906 115.725 120.570 0.102 0.000 3.812 444 I HA 0.502 4.670 4.170 -0.003 0.000 0.320 444 I C 1.072 177.223 176.117 0.057 0.000 1.276 444 I CA 0.589 61.937 61.300 0.080 0.000 1.164 444 I CB -0.057 37.977 38.000 0.056 0.000 1.009 444 I HN 0.336 nan 8.210 nan 0.000 0.431 445 G N 1.778 110.610 108.800 0.053 0.000 2.131 445 G HA2 -0.197 3.761 3.960 -0.003 0.000 0.223 445 G HA3 -0.197 3.761 3.960 -0.003 0.000 0.223 445 G C -0.094 174.825 174.900 0.031 0.000 0.990 445 G CA -0.157 44.967 45.100 0.040 0.000 0.671 445 G HN 0.366 nan 8.290 nan 0.000 0.521 446 L N 0.863 122.104 121.223 0.031 0.000 2.331 446 L HA 0.366 4.704 4.340 -0.003 0.000 0.278 446 L C 0.541 177.421 176.870 0.017 0.000 1.106 446 L CA -0.866 53.987 54.840 0.021 0.000 0.824 446 L CB 1.032 43.104 42.059 0.022 0.000 1.142 446 L HN 0.140 nan 8.230 nan 0.000 0.443 447 N N 4.100 122.807 118.700 0.011 0.000 2.719 447 N HA 0.099 4.837 4.740 -0.003 0.000 0.243 447 N C 0.662 176.175 175.510 0.006 0.000 1.104 447 N CA -0.275 52.781 53.050 0.009 0.000 0.981 447 N CB 0.820 39.312 38.487 0.008 0.000 1.290 447 N HN 0.570 nan 8.380 nan 0.000 0.513 448 M N 0.994 120.599 119.600 0.008 0.000 2.175 448 M HA -0.080 4.399 4.480 -0.003 0.000 0.264 448 M C 1.711 178.013 176.300 0.004 0.000 1.063 448 M CA 0.957 56.260 55.300 0.005 0.000 1.119 448 M CB -0.727 31.879 32.600 0.011 0.000 1.377 448 M HN 0.604 nan 8.290 nan 0.000 0.415 449 E N 0.406 120.610 120.200 0.006 0.000 2.038 449 E HA -0.275 4.073 4.350 -0.003 0.000 0.195 449 E C 2.081 178.684 176.600 0.005 0.000 1.000 449 E CA 1.656 58.059 56.400 0.006 0.000 0.803 449 E CB -0.063 29.641 29.700 0.007 0.000 0.750 449 E HN 0.563 nan 8.360 nan 0.000 0.448 450 Q N 0.405 120.207 119.800 0.004 0.000 2.030 450 Q HA -0.205 4.134 4.340 -0.003 0.000 0.204 450 Q C 2.331 178.331 176.000 -0.001 0.000 0.986 450 Q CA 1.875 57.680 55.803 0.003 0.000 0.843 450 Q CB -0.185 28.555 28.738 0.003 0.000 0.904 450 Q HN 0.403 nan 8.270 nan 0.000 0.420 451 I N 0.693 121.259 120.570 -0.007 0.000 2.163 451 I HA -0.321 3.848 4.170 -0.003 0.000 0.243 451 I C 2.451 178.560 176.117 -0.014 0.000 1.085 451 I CA 1.498 62.787 61.300 -0.018 0.000 1.347 451 I CB -0.223 37.761 38.000 -0.026 0.000 1.044 451 I HN 0.190 nan 8.210 nan 0.000 0.408 452 K N 0.719 121.115 120.400 -0.006 0.000 2.057 452 K HA -0.119 4.199 4.320 -0.003 0.000 0.206 452 K C 2.288 178.895 176.600 0.011 0.000 1.050 452 K CA 1.439 57.726 56.287 0.001 0.000 0.935 452 K CB -0.272 32.229 32.500 0.002 0.000 0.715 452 K HN 0.311 nan 8.250 nan 0.000 0.439 453 A N 1.874 124.700 122.820 0.011 0.000 1.877 453 A HA -0.221 4.097 4.320 -0.003 0.000 0.216 453 A C 1.940 179.539 177.584 0.026 0.000 1.186 453 A CA 1.578 53.625 52.037 0.017 0.000 0.620 453 A CB -0.445 18.563 19.000 0.013 0.000 0.822 453 A HN 0.300 nan 8.150 nan 0.000 0.443 454 E N -0.649 119.565 120.200 0.022 0.000 2.085 454 E HA -0.242 4.106 4.350 -0.003 0.000 0.194 454 E C 2.094 178.731 176.600 0.063 0.000 0.994 454 E CA 1.538 57.958 56.400 0.034 0.000 0.801 454 E CB -0.114 29.593 29.700 0.013 0.000 0.743 454 E HN 0.546 nan 8.360 nan 0.000 0.453 455 K N 0.836 121.262 120.400 0.044 0.000 2.057 455 K HA -0.151 4.167 4.320 -0.003 0.000 0.206 455 K C 2.198 178.881 176.600 0.138 0.000 1.050 455 K CA 1.162 57.498 56.287 0.082 0.000 0.935 455 K CB 0.072 32.586 32.500 0.024 0.000 0.715 455 K HN -0.056 nan 8.250 nan 0.000 0.439 456 Q N 0.705 120.551 119.800 0.076 0.000 2.096 456 Q HA -0.191 4.147 4.340 -0.003 0.000 0.204 456 Q C 1.776 177.806 176.000 0.051 0.000 0.982 456 Q CA 1.802 57.639 55.803 0.057 0.000 0.850 456 Q CB -0.474 28.283 28.738 0.031 0.000 0.901 456 Q HN 0.432 nan 8.270 nan 0.000 0.422 457 D N -0.281 120.154 120.400 0.059 0.000 2.117 457 D HA -0.144 4.494 4.640 -0.003 0.000 0.197 457 D C 1.662 177.986 176.300 0.040 0.000 0.987 457 D CA 0.651 54.675 54.000 0.039 0.000 0.829 457 D CB -0.241 40.586 40.800 0.045 0.000 0.961 457 D HN 0.186 nan 8.370 nan 0.000 0.460 458 F N 0.849 120.772 119.950 -0.045 0.000 2.102 458 F HA -0.109 4.416 4.527 -0.003 0.000 0.298 458 F C 2.100 177.834 175.800 -0.110 0.000 1.105 458 F CA 1.319 59.273 58.000 -0.076 0.000 1.239 458 F CB -0.382 38.593 39.000 -0.042 0.000 0.991 458 F HN -0.046 nan 8.300 nan 0.000 0.474 459 I N 0.456 120.971 120.570 -0.092 0.000 2.208 459 I HA -0.314 3.854 4.170 -0.003 0.000 0.245 459 I C 2.177 178.148 176.117 -0.244 0.000 1.097 459 I CA 1.272 62.461 61.300 -0.185 0.000 1.363 459 I CB -0.465 37.556 38.000 0.035 0.000 1.051 459 I HN 0.077 nan 8.210 nan 0.000 0.413 460 K N -0.039 120.269 120.400 -0.153 0.000 2.167 460 K HA 0.019 4.337 4.320 -0.003 0.000 0.203 460 K C 1.994 178.495 176.600 -0.164 0.000 1.052 460 K CA 1.191 57.405 56.287 -0.122 0.000 0.956 460 K CB -0.464 31.999 32.500 -0.062 0.000 0.735 460 K HN 0.312 nan 8.250 nan 0.000 0.451 461 T N 0.525 114.949 114.554 -0.218 0.000 3.004 461 T HA 0.032 4.380 4.350 -0.003 0.000 0.243 461 T C 2.108 176.607 174.700 -0.335 0.000 1.020 461 T CA 0.543 62.516 62.100 -0.211 0.000 1.145 461 T CB 0.052 68.835 68.868 -0.142 0.000 0.876 461 T HN -0.152 nan 8.240 nan 0.000 0.449 462 V N 2.049 121.602 119.914 -0.601 0.000 2.426 462 V HA -0.019 4.100 4.120 -0.003 0.000 0.242 462 V C 2.494 177.996 176.094 -0.986 0.000 1.036 462 V CA 0.738 62.522 62.300 -0.861 0.000 1.044 462 V CB -0.485 30.628 31.823 -1.183 0.000 0.688 462 V HN 0.356 nan 8.190 nan 0.000 0.462 463 I N 0.682 120.680 120.570 -0.953 0.000 2.151 463 I HA -0.174 3.994 4.170 -0.003 0.000 0.243 463 I C 0.101 176.096 176.117 -0.204 0.000 1.080 463 I CA 2.046 63.034 61.300 -0.521 0.000 1.339 463 I CB -2.815 35.013 38.000 -0.287 0.000 1.039 463 I HN 0.334 nan 8.210 nan 0.000 0.409 464 P HA -0.162 nan 4.420 nan 0.000 0.218 464 P C 1.795 179.069 177.300 -0.044 0.000 1.148 464 P CA 1.409 64.463 63.100 -0.078 0.000 0.822 464 P CB -0.069 31.583 31.700 -0.081 0.000 0.784 465 Q N -2.012 117.730 119.800 -0.096 0.000 2.079 465 Q HA -0.165 4.173 4.340 -0.003 0.000 0.200 465 Q C 1.986 178.074 176.000 0.147 0.000 0.974 465 Q CA 1.216 57.013 55.803 -0.009 0.000 0.840 465 Q CB -0.499 28.208 28.738 -0.052 0.000 0.898 465 Q HN 0.282 nan 8.270 nan 0.000 0.430 466 W N 1.493 122.754 121.300 -0.065 0.000 2.335 466 W HA -0.158 4.500 4.660 -0.003 0.000 0.311 466 W C 1.848 178.333 176.519 -0.057 0.000 1.213 466 W CA 1.048 58.354 57.345 -0.065 0.000 1.274 466 W CB -0.721 28.700 29.460 -0.065 0.000 1.148 466 W HN 0.286 nan 8.180 nan 0.000 0.498 467 E N -0.314 120.004 120.200 0.197 0.000 2.072 467 E HA -0.212 4.136 4.350 -0.003 0.000 0.191 467 E C 1.957 178.594 176.600 0.062 0.000 0.985 467 E CA 1.338 57.800 56.400 0.104 0.000 0.801 467 E CB -0.385 29.364 29.700 0.082 0.000 0.750 467 E HN 0.362 nan 8.360 nan 0.000 0.452 468 E N 1.235 121.469 120.200 0.056 0.000 2.051 468 E HA -0.296 4.052 4.350 -0.003 0.000 0.192 468 E C 2.217 178.834 176.600 0.029 0.000 0.991 468 E CA 1.273 57.693 56.400 0.034 0.000 0.799 468 E CB 0.025 29.741 29.700 0.026 0.000 0.748 468 E HN 0.202 nan 8.360 nan 0.000 0.449 469 Q N -0.043 119.784 119.800 0.045 0.000 2.050 469 Q HA -0.185 4.154 4.340 -0.003 0.000 0.202 469 Q C 2.090 178.085 176.000 -0.008 0.000 0.980 469 Q CA 1.569 57.385 55.803 0.021 0.000 0.840 469 Q CB -0.212 28.545 28.738 0.032 0.000 0.898 469 Q HN 0.352 nan 8.270 nan 0.000 0.424 470 A N 1.062 123.876 122.820 -0.011 0.000 1.908 470 A HA -0.208 4.110 4.320 -0.003 0.000 0.218 470 A C 2.075 179.645 177.584 -0.023 0.000 1.181 470 A CA 1.549 53.564 52.037 -0.036 0.000 0.627 470 A CB -0.508 18.468 19.000 -0.039 0.000 0.818 470 A HN 0.363 nan 8.150 nan 0.000 0.445 471 R N -0.499 119.999 120.500 -0.005 0.000 2.075 471 R HA -0.121 4.217 4.340 -0.003 0.000 0.232 471 R C 2.405 178.698 176.300 -0.010 0.000 1.126 471 R CA 1.415 57.513 56.100 -0.004 0.000 0.963 471 R CB -0.365 29.938 30.300 0.006 0.000 0.858 471 R HN 0.610 nan 8.270 nan 0.000 0.435 472 K N 0.949 121.344 120.400 -0.008 0.000 2.074 472 K HA -0.168 4.150 4.320 -0.003 0.000 0.209 472 K C 0.957 177.545 176.600 -0.020 0.000 1.048 472 K CA 1.613 57.893 56.287 -0.011 0.000 0.926 472 K CB -0.056 32.440 32.500 -0.008 0.000 0.713 472 K HN 0.114 nan 8.250 nan 0.000 0.444 473 N N -0.104 118.579 118.700 -0.027 0.000 2.370 473 N HA 0.036 4.774 4.740 -0.003 0.000 0.198 473 N C 0.523 176.009 175.510 -0.040 0.000 1.156 473 N CA 0.914 53.943 53.050 -0.036 0.000 0.839 473 N CB 0.712 39.171 38.487 -0.047 0.000 0.989 473 N HN 0.512 nan 8.380 nan 0.000 0.468 474 G N 0.746 109.525 108.800 -0.034 0.000 2.153 474 G HA2 -0.276 3.682 3.960 -0.003 0.000 0.252 474 G HA3 -0.276 3.682 3.960 -0.003 0.000 0.252 474 G C 0.851 175.727 174.900 -0.041 0.000 0.994 474 G CA 0.359 45.438 45.100 -0.036 0.000 0.698 474 G HN 0.397 nan 8.290 nan 0.000 0.521 475 L N -1.607 119.590 121.223 -0.044 0.000 2.341 475 L HA 0.423 4.761 4.340 -0.003 0.000 0.214 475 L C 1.006 177.856 176.870 -0.033 0.000 1.115 475 L CA 0.451 55.261 54.840 -0.051 0.000 0.820 475 L CB 0.117 42.131 42.059 -0.074 0.000 0.944 475 L HN 0.295 nan 8.230 nan 0.000 0.452 476 L N -0.739 120.472 121.223 -0.020 0.000 2.438 476 L HA 0.624 4.962 4.340 -0.003 0.000 0.270 476 L C -0.643 176.231 176.870 0.007 0.000 0.972 476 L CA 0.107 54.948 54.840 0.002 0.000 0.831 476 L CB 1.707 43.770 42.059 0.008 0.000 1.273 476 L HN 0.025 nan 8.230 nan 0.000 0.405 477 S N 0.000 115.711 115.700 0.018 0.000 2.498 477 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 477 S CA 0.000 58.212 58.200 0.019 0.000 1.107 477 S CB 0.000 63.209 63.200 0.014 0.000 0.593 477 S HN 0.000 nan 8.310 nan 0.000 0.517