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 2rf7_1_A 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 TPMLKAEHPE 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 0.000 174.684 174.700 -0.026 0.000 1.109 37 T CA 0.000 62.082 62.100 -0.030 0.000 1.349 37 T CB 0.000 68.850 68.868 -0.029 0.000 0.612 38 V N 2.861 122.749 119.914 -0.042 0.000 2.470 38 V HA 0.647 4.767 4.120 -0.001 0.000 0.276 38 V C -0.100 175.986 176.094 -0.014 0.000 1.040 38 V CA 0.028 62.305 62.300 -0.039 0.000 1.008 38 V CB 0.946 32.723 31.823 -0.076 0.000 0.990 38 V HN 0.504 nan 8.190 nan 0.000 0.477 39 E N 5.767 125.993 120.200 0.044 0.000 1.993 39 E HA 0.584 4.934 4.350 -0.001 0.000 0.271 39 E C 0.679 177.338 176.600 0.097 0.000 1.008 39 E CA 0.410 56.850 56.400 0.067 0.000 0.814 39 E CB 0.905 30.663 29.700 0.098 0.000 1.098 39 E HN 0.862 nan 8.360 nan 0.000 0.407 40 A N 5.132 127.966 122.820 0.023 0.000 2.067 40 A HA -0.020 4.299 4.320 -0.001 0.000 0.217 40 A C 0.659 178.271 177.584 0.046 0.000 1.156 40 A CA 0.497 52.546 52.037 0.021 0.000 0.683 40 A CB -0.083 18.903 19.000 -0.024 0.000 0.808 40 A HN 0.453 nan 8.150 nan 0.000 0.455 41 K N 1.896 122.309 120.400 0.020 0.000 2.110 41 K HA 0.108 4.427 4.320 -0.001 0.000 0.260 41 K C 0.046 176.667 176.600 0.036 0.000 1.126 41 K CA -0.357 55.940 56.287 0.017 0.000 1.005 41 K CB 0.177 32.656 32.500 -0.035 0.000 1.336 41 K HN 0.342 nan 8.250 nan 0.000 0.369 42 N N 2.736 121.506 118.700 0.117 0.000 2.091 42 N HA -0.244 4.496 4.740 -0.001 0.000 0.193 42 N C 1.387 177.010 175.510 0.188 0.000 1.021 42 N CA 1.509 54.648 53.050 0.148 0.000 0.862 42 N CB 0.053 38.485 38.487 -0.092 0.000 1.018 42 N HN 0.622 nan 8.380 nan 0.000 0.429 43 E N 1.010 121.302 120.200 0.153 0.000 2.331 43 E HA -0.127 4.222 4.350 -0.001 0.000 0.199 43 E C 1.288 177.744 176.600 -0.240 0.000 1.008 43 E CA 0.902 57.269 56.400 -0.055 0.000 0.843 43 E CB -1.112 28.616 29.700 0.046 0.000 0.761 43 E HN 0.242 nan 8.360 nan 0.000 0.507 44 T N 0.914 115.307 114.554 -0.268 0.000 2.721 44 T HA -0.155 4.194 4.350 -0.001 0.000 0.268 44 T C 1.039 175.437 174.700 -0.503 0.000 1.038 44 T CA 1.690 63.511 62.100 -0.465 0.000 1.145 44 T CB -0.349 68.081 68.868 -0.731 0.000 0.858 44 T HN 0.236 nan 8.240 nan 0.000 0.459 45 F N 0.639 120.529 119.950 -0.100 0.000 2.765 45 F HA 0.469 4.995 4.527 -0.001 0.000 0.302 45 F C 2.187 177.904 175.800 -0.138 0.000 1.111 45 F CA -0.406 57.586 58.000 -0.013 0.000 1.359 45 F CB -0.619 38.457 39.000 0.127 0.000 1.097 45 F HN 0.094 nan 8.300 nan 0.000 0.577 46 A N 1.121 123.738 122.820 -0.339 0.000 1.877 46 A HA -0.094 4.226 4.320 -0.001 0.000 0.216 46 A C -0.108 177.322 177.584 -0.256 0.000 1.186 46 A CA 1.501 53.187 52.037 -0.585 0.000 0.620 46 A CB -1.819 16.462 19.000 -1.198 0.000 0.822 46 A HN 0.207 nan 8.150 nan 0.000 0.443 47 P HA -0.122 nan 4.420 nan 0.000 0.217 47 P C 1.544 178.733 177.300 -0.185 0.000 1.151 47 P CA 1.404 64.403 63.100 -0.169 0.000 0.828 47 P CB 0.050 31.658 31.700 -0.154 0.000 0.788 48 Q N -0.666 118.990 119.800 -0.239 0.000 2.245 48 Q HA -0.099 4.240 4.340 -0.001 0.000 0.201 48 Q C 0.100 175.710 176.000 -0.651 0.000 0.955 48 Q CA 1.516 57.050 55.803 -0.448 0.000 0.870 48 Q CB -0.527 27.895 28.738 -0.526 0.000 0.945 48 Q HN 0.390 nan 8.270 nan 0.000 0.461 49 H N -1.008 117.987 119.070 -0.126 0.000 2.511 49 H HA 0.226 4.781 4.556 -0.001 0.000 0.228 49 H C -1.976 173.295 175.328 -0.095 0.000 1.424 49 H CA -1.461 54.494 56.048 -0.155 0.000 1.321 49 H CB 1.076 30.710 29.762 -0.214 0.000 1.720 49 H HN 0.181 nan 8.280 nan 0.000 0.512 50 P HA -0.149 nan 4.420 nan 0.000 0.220 50 P C 0.679 177.968 177.300 -0.018 0.000 1.148 50 P CA 1.126 64.231 63.100 0.009 0.000 0.803 50 P CB 0.699 32.377 31.700 -0.037 0.000 0.782 51 D N 0.003 120.293 120.400 -0.184 0.000 2.103 51 D HA -0.123 4.516 4.640 -0.001 0.000 0.199 51 D C 2.097 178.246 176.300 -0.252 0.000 0.978 51 D CA 1.201 54.922 54.000 -0.465 0.000 0.829 51 D CB -0.347 39.779 40.800 -1.124 0.000 0.981 51 D HN 0.179 nan 8.370 nan 0.000 0.464 52 Q N -0.248 119.463 119.800 -0.149 0.000 2.079 52 Q HA -0.121 4.218 4.340 -0.001 0.000 0.200 52 Q C 1.999 177.997 176.000 -0.003 0.000 0.974 52 Q CA 0.843 56.539 55.803 -0.179 0.000 0.840 52 Q CB -0.535 27.914 28.738 -0.481 0.000 0.898 52 Q HN 0.392 nan 8.270 nan 0.000 0.430 53 Y N 0.749 121.037 120.300 -0.021 0.000 2.114 53 Y HA -0.188 4.361 4.550 -0.001 0.000 0.284 53 Y C 1.676 177.742 175.900 0.277 0.000 1.143 53 Y CA 1.445 59.625 58.100 0.134 0.000 1.135 53 Y CB -0.105 38.409 38.460 0.091 0.000 0.980 53 Y HN 0.032 nan 8.280 nan 0.000 0.499 54 L N -0.366 121.018 121.223 0.269 0.000 2.131 54 L HA -0.218 4.122 4.340 -0.001 0.000 0.210 54 L C 2.538 179.486 176.870 0.130 0.000 1.092 54 L CA 1.674 56.619 54.840 0.176 0.000 0.759 54 L CB -0.790 41.360 42.059 0.151 0.000 0.903 54 L HN 0.370 nan 8.230 nan 0.000 0.435 55 S N -1.540 114.276 115.700 0.193 0.000 2.425 55 S HA -0.193 4.277 4.470 -0.001 0.000 0.225 55 S C 1.613 176.351 174.600 0.230 0.000 1.024 55 S CA 0.179 58.517 58.200 0.230 0.000 0.951 55 S CB -0.745 62.665 63.200 0.351 0.000 0.796 55 S HN 0.603 nan 8.310 nan 0.000 0.498 56 W N 2.634 123.980 121.300 0.077 0.000 2.358 56 W HA 0.060 4.719 4.660 -0.001 0.000 0.303 56 W C 2.140 178.622 176.519 -0.061 0.000 1.208 56 W CA 1.416 58.797 57.345 0.062 0.000 1.274 56 W CB -0.169 29.309 29.460 0.031 0.000 1.138 56 W HN 0.178 nan 8.180 nan 0.000 0.515 57 K N 0.090 120.360 120.400 -0.217 0.000 2.148 57 K HA -0.090 4.229 4.320 -0.001 0.000 0.204 57 K C 2.078 178.463 176.600 -0.358 0.000 1.050 57 K CA 1.203 57.180 56.287 -0.516 0.000 0.942 57 K CB -0.414 31.916 32.500 -0.283 0.000 0.724 57 K HN 0.161 nan 8.250 nan 0.000 0.446 58 A N 0.837 123.558 122.820 -0.165 0.000 2.248 58 A HA -0.092 4.228 4.320 -0.001 0.000 0.210 58 A C 1.796 179.318 177.584 -0.102 0.000 1.174 58 A CA 1.635 53.619 52.037 -0.089 0.000 0.750 58 A CB -0.817 18.185 19.000 0.004 0.000 0.780 58 A HN 0.530 nan 8.150 nan 0.000 0.478 59 T N -1.624 112.817 114.554 -0.189 0.000 3.025 59 T HA -0.136 4.213 4.350 -0.001 0.000 0.270 59 T C 1.768 176.405 174.700 -0.106 0.000 1.126 59 T CA 1.573 63.587 62.100 -0.144 0.000 1.105 59 T CB -0.790 67.967 68.868 -0.184 0.000 0.884 59 T HN 0.691 nan 8.240 nan 0.000 0.522 60 S N 1.454 117.029 115.700 -0.208 0.000 2.474 60 S HA -0.062 4.408 4.470 -0.001 0.000 0.235 60 S C 1.735 176.418 174.600 0.139 0.000 0.997 60 S CA 0.624 58.713 58.200 -0.185 0.000 0.949 60 S CB -0.453 62.566 63.200 -0.301 0.000 0.766 60 S HN 0.739 nan 8.310 nan 0.000 0.517 61 E N 1.199 121.443 120.200 0.074 0.000 2.274 61 E HA -0.065 4.285 4.350 -0.001 0.000 0.194 61 E C 0.518 177.187 176.600 0.115 0.000 0.996 61 E CA 0.568 57.023 56.400 0.092 0.000 0.840 61 E CB -0.165 29.565 29.700 0.050 0.000 0.772 61 E HN 0.708 nan 8.360 nan 0.000 0.491 62 Q N 0.876 120.761 119.800 0.142 0.000 3.027 62 Q HA 0.085 4.425 4.340 -0.001 0.000 0.260 62 Q C 0.505 176.578 176.000 0.120 0.000 1.379 62 Q CA -0.178 55.691 55.803 0.110 0.000 1.038 62 Q CB 0.472 29.256 28.738 0.077 0.000 1.578 62 Q HN 0.112 nan 8.270 nan 0.000 0.571 63 S N -0.709 115.000 115.700 0.015 0.000 2.512 63 S HA 0.006 4.476 4.470 -0.001 0.000 0.216 63 S C 0.577 174.983 174.600 -0.323 0.000 1.006 63 S CA -0.483 57.561 58.200 -0.260 0.000 0.915 63 S CB 0.237 63.388 63.200 -0.082 0.000 0.824 63 S HN 0.561 nan 8.310 nan 0.000 0.497 64 E N 2.257 122.360 120.200 -0.162 0.000 2.415 64 E HA 0.055 4.404 4.350 -0.001 0.000 0.260 64 E C -0.206 176.294 176.600 -0.166 0.000 1.016 64 E CA -0.138 56.178 56.400 -0.141 0.000 0.924 64 E CB 0.389 30.040 29.700 -0.082 0.000 0.961 64 E HN 0.300 nan 8.360 nan 0.000 0.459 65 R N 4.793 125.191 120.500 -0.169 0.000 2.346 65 R HA 0.234 4.574 4.340 -0.001 0.000 0.309 65 R C -1.360 174.871 176.300 -0.115 0.000 1.119 65 R CA -0.573 55.433 56.100 -0.156 0.000 1.112 65 R CB 0.693 30.889 30.300 -0.174 0.000 1.132 65 R HN 0.324 nan 8.270 nan 0.000 0.538 66 V N 3.736 123.581 119.914 -0.116 0.000 2.461 66 V HA 0.037 4.157 4.120 -0.001 0.000 0.275 66 V C 0.274 176.309 176.094 -0.099 0.000 1.047 66 V CA -0.451 61.791 62.300 -0.098 0.000 0.955 66 V CB 1.313 33.076 31.823 -0.100 0.000 0.988 66 V HN 0.627 nan 8.190 nan 0.000 0.471 67 D N 4.068 124.433 120.400 -0.059 0.000 2.338 67 D HA 0.287 4.927 4.640 -0.001 0.000 0.255 67 D C 0.759 177.057 176.300 -0.003 0.000 1.237 67 D CA 0.272 54.255 54.000 -0.029 0.000 0.883 67 D CB 1.789 42.587 40.800 -0.003 0.000 1.087 67 D HN 0.599 nan 8.370 nan 0.000 0.485 68 A N 4.546 127.365 122.820 -0.002 0.000 2.021 68 A HA -0.008 4.312 4.320 -0.001 0.000 0.216 68 A C 2.281 179.993 177.584 0.213 0.000 1.163 68 A CA 0.356 52.443 52.037 0.084 0.000 0.676 68 A CB -0.195 18.815 19.000 0.017 0.000 0.818 68 A HN 0.691 nan 8.150 nan 0.000 0.453 69 L N -0.658 120.712 121.223 0.245 0.000 2.056 69 L HA -0.173 4.166 4.340 -0.001 0.000 0.207 69 L C 3.064 180.010 176.870 0.127 0.000 1.078 69 L CA 1.097 56.073 54.840 0.226 0.000 0.749 69 L CB -0.651 41.548 42.059 0.234 0.000 0.901 69 L HN 0.426 nan 8.230 nan 0.000 0.433 70 A N -0.062 122.812 122.820 0.090 0.000 1.902 70 A HA -0.257 4.062 4.320 -0.001 0.000 0.217 70 A C 2.270 179.885 177.584 0.051 0.000 1.181 70 A CA 1.873 53.943 52.037 0.056 0.000 0.623 70 A CB -0.488 18.533 19.000 0.034 0.000 0.818 70 A HN 0.456 nan 8.150 nan 0.000 0.443 71 E N -0.963 119.273 120.200 0.059 0.000 2.150 71 E HA -0.166 4.183 4.350 -0.001 0.000 0.193 71 E C -0.355 176.285 176.600 0.067 0.000 0.985 71 E CA 1.067 57.500 56.400 0.054 0.000 0.814 71 E CB 0.138 29.869 29.700 0.052 0.000 0.752 71 E HN 0.410 nan 8.360 nan 0.000 0.466 72 D N -1.130 119.325 120.400 0.093 0.000 2.405 72 D HA 0.161 4.800 4.640 -0.001 0.000 0.264 72 D C -2.267 174.070 176.300 0.061 0.000 1.240 72 D CA -2.073 51.976 54.000 0.082 0.000 0.893 72 D CB 1.287 42.158 40.800 0.118 0.000 1.198 72 D HN -0.112 nan 8.370 nan 0.000 0.514 73 P HA -0.048 nan 4.420 nan 0.000 0.222 73 P C 1.219 178.513 177.300 -0.010 0.000 1.147 73 P CA 0.686 63.803 63.100 0.029 0.000 0.790 73 P CB 0.315 32.029 31.700 0.023 0.000 0.780 74 R N -0.463 120.011 120.500 -0.043 0.000 2.127 74 R HA -0.102 4.237 4.340 -0.001 0.000 0.238 74 R C 2.126 178.304 176.300 -0.204 0.000 1.134 74 R CA 1.085 57.121 56.100 -0.107 0.000 0.975 74 R CB -1.092 29.127 30.300 -0.135 0.000 0.865 74 R HN 0.271 nan 8.270 nan 0.000 0.447 75 L N 0.229 121.318 121.223 -0.223 0.000 2.187 75 L HA -0.174 4.166 4.340 -0.001 0.000 0.213 75 L C 2.252 178.936 176.870 -0.310 0.000 1.100 75 L CA 0.860 55.405 54.840 -0.492 0.000 0.765 75 L CB -0.510 41.309 42.059 -0.401 0.000 0.904 75 L HN 0.052 nan 8.230 nan 0.000 0.437 76 V N -0.100 119.778 119.914 -0.060 0.000 2.358 76 V HA -0.259 3.861 4.120 -0.001 0.000 0.246 76 V C 2.417 178.509 176.094 -0.004 0.000 1.047 76 V CA 1.332 63.661 62.300 0.049 0.000 1.035 76 V CB -0.296 31.568 31.823 0.068 0.000 0.658 76 V HN 0.281 nan 8.190 nan 0.000 0.452 77 I N -0.303 120.222 120.570 -0.076 0.000 2.202 77 I HA -0.160 4.009 4.170 -0.001 0.000 0.242 77 I C 2.366 178.323 176.117 -0.265 0.000 1.091 77 I CA 1.581 62.795 61.300 -0.142 0.000 1.368 77 I CB -1.177 36.773 38.000 -0.083 0.000 1.058 77 I HN 0.256 nan 8.210 nan 0.000 0.410 78 L N -0.890 120.147 121.223 -0.309 0.000 2.083 78 L HA -0.181 4.159 4.340 -0.001 0.000 0.209 78 L C 1.809 178.662 176.870 -0.028 0.000 1.083 78 L CA 1.213 55.851 54.840 -0.337 0.000 0.752 78 L CB -0.562 41.112 42.059 -0.642 0.000 0.899 78 L HN 0.375 nan 8.230 nan 0.000 0.433 79 W N 0.678 122.025 121.300 0.078 0.000 3.400 79 W HA 0.375 5.035 4.660 -0.000 0.000 0.347 79 W C 0.852 177.409 176.519 0.062 0.000 1.218 79 W CA -1.229 56.164 57.345 0.079 0.000 1.837 79 W CB -1.209 28.227 29.460 -0.040 0.000 1.067 79 W HN -0.043 nan 8.180 nan 0.000 0.701 80 A N 0.606 123.565 122.820 0.231 0.000 2.548 80 A HA 0.412 4.732 4.320 -0.001 0.000 0.247 80 A C 1.502 179.275 177.584 0.314 0.000 1.067 80 A CA 1.535 53.666 52.037 0.157 0.000 0.757 80 A CB -0.291 18.702 19.000 -0.012 0.000 0.996 80 A HN 0.914 nan 8.150 nan 0.000 0.504 81 G N 0.390 109.311 108.800 0.201 0.000 2.194 81 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.236 81 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.236 81 G C -0.061 174.916 174.900 0.128 0.000 0.987 81 G CA 0.543 45.791 45.100 0.247 0.000 0.635 81 G HN 1.303 nan 8.290 nan 0.000 0.520 82 Y N 0.468 120.560 120.300 -0.347 0.000 2.524 82 Y HA 0.608 5.158 4.550 -0.001 0.000 0.344 82 Y C -1.793 173.922 175.900 -0.308 0.000 1.012 82 Y CA -1.996 55.726 58.100 -0.629 0.000 1.068 82 Y CB 2.095 39.582 38.460 -1.622 0.000 1.249 82 Y HN -0.068 nan 8.280 nan 0.000 0.468 83 P HA -0.155 nan 4.420 nan 0.000 0.218 83 P C 1.119 178.233 177.300 -0.310 0.000 1.146 83 P CA 1.630 64.463 63.100 -0.444 0.000 0.813 83 P CB 0.006 31.350 31.700 -0.593 0.000 0.778 84 F N 0.098 119.801 119.950 -0.412 0.000 2.365 84 F HA -0.122 4.404 4.527 -0.001 0.000 0.300 84 F C 2.345 178.206 175.800 0.101 0.000 1.090 84 F CA 1.517 59.356 58.000 -0.268 0.000 1.408 84 F CB -0.936 37.593 39.000 -0.787 0.000 1.060 84 F HN 0.001 nan 8.300 nan 0.000 0.534 85 S N -0.109 115.753 115.700 0.270 0.000 2.481 85 S HA -0.092 4.378 4.470 -0.001 0.000 0.231 85 S C 1.922 176.605 174.600 0.139 0.000 0.996 85 S CA 0.406 58.760 58.200 0.256 0.000 0.942 85 S CB -0.325 62.988 63.200 0.188 0.000 0.768 85 S HN 0.396 nan 8.310 nan 0.000 0.520 86 R N 0.788 121.318 120.500 0.051 0.000 2.080 86 R HA 0.278 4.618 4.340 -0.001 0.000 0.222 86 R C -0.283 176.030 176.300 0.022 0.000 1.107 86 R CA 1.038 57.142 56.100 0.007 0.000 0.980 86 R CB -0.033 30.228 30.300 -0.066 0.000 0.879 86 R HN 0.374 nan 8.270 nan 0.000 0.439 87 D N -1.287 119.124 120.400 0.019 0.000 2.871 87 D HA 0.143 4.783 4.640 -0.001 0.000 0.209 87 D C -2.046 174.311 176.300 0.096 0.000 1.292 87 D CA -0.610 53.406 54.000 0.027 0.000 0.869 87 D CB 1.202 41.964 40.800 -0.063 0.000 1.663 87 D HN -0.074 nan 8.370 nan 0.000 0.557 88 Y N 3.588 123.915 120.300 0.045 0.000 2.287 88 Y HA 0.404 4.953 4.550 -0.001 0.000 0.321 88 Y C -1.633 174.350 175.900 0.139 0.000 1.173 88 Y CA -0.678 57.492 58.100 0.116 0.000 1.124 88 Y CB 0.812 39.498 38.460 0.377 0.000 1.201 88 Y HN 0.216 nan 8.280 nan 0.000 0.421 89 N N 4.910 123.460 118.700 -0.251 0.000 2.443 89 N HA 0.391 5.130 4.740 -0.001 0.000 0.293 89 N C -0.963 174.286 175.510 -0.435 0.000 1.159 89 N CA -0.883 51.992 53.050 -0.291 0.000 0.904 89 N CB 1.779 40.178 38.487 -0.146 0.000 1.214 89 N HN 0.570 nan 8.380 nan 0.000 0.513 90 K N 1.205 121.394 120.400 -0.353 0.000 2.380 90 K HA 0.150 4.470 4.320 -0.001 0.000 0.267 90 K C -1.932 174.566 176.600 -0.170 0.000 0.990 90 K CA -0.791 55.272 56.287 -0.373 0.000 0.946 90 K CB -0.115 32.125 32.500 -0.433 0.000 0.937 90 K HN 0.397 nan 8.250 nan 0.000 0.491 91 P HA 0.013 nan 4.420 nan 0.000 0.270 91 P C -0.694 176.603 177.300 -0.005 0.000 1.223 91 P CA 0.062 63.182 63.100 0.035 0.000 0.785 91 P CB 0.676 32.459 31.700 0.139 0.000 0.923 92 R N -0.460 120.059 120.500 0.032 0.000 3.176 92 R HA 0.715 5.054 4.340 -0.001 0.000 0.247 92 R C 0.205 176.567 176.300 0.104 0.000 1.382 92 R CA -1.002 55.116 56.100 0.029 0.000 1.040 92 R CB -0.215 30.049 30.300 -0.060 0.000 1.426 92 R HN 0.381 nan 8.270 nan 0.000 0.485 93 G N -0.697 108.218 108.800 0.192 0.000 2.594 93 G HA2 0.085 4.045 3.960 -0.001 0.000 0.243 93 G HA3 0.085 4.045 3.960 -0.001 0.000 0.243 93 G C 0.029 175.014 174.900 0.141 0.000 1.229 93 G CA -0.309 44.863 45.100 0.120 0.000 0.843 93 G HN 0.712 nan 8.290 nan 0.000 0.578 94 H N 1.168 120.258 119.070 0.032 0.000 2.426 94 H HA -0.178 4.378 4.556 -0.001 0.000 0.298 94 H C 2.793 178.076 175.328 -0.076 0.000 1.107 94 H CA 1.041 57.094 56.048 0.008 0.000 1.298 94 H CB 0.265 30.032 29.762 0.008 0.000 1.377 94 H HN 0.564 nan 8.280 nan 0.000 0.519 95 A N 0.545 123.274 122.820 -0.152 0.000 2.084 95 A HA -0.183 4.136 4.320 -0.001 0.000 0.221 95 A C 1.355 178.677 177.584 -0.436 0.000 1.161 95 A CA 1.397 53.169 52.037 -0.442 0.000 0.653 95 A CB -0.532 18.032 19.000 -0.728 0.000 0.802 95 A HN 0.348 nan 8.150 nan 0.000 0.457 96 F N -1.275 118.692 119.950 0.028 0.000 2.695 96 F HA 0.380 4.906 4.527 -0.001 0.000 0.303 96 F C 2.254 178.113 175.800 0.099 0.000 1.091 96 F CA -0.135 57.899 58.000 0.057 0.000 1.300 96 F CB -0.238 38.783 39.000 0.035 0.000 1.071 96 F HN 0.215 nan 8.300 nan 0.000 0.578 97 A N 0.197 123.165 122.820 0.246 0.000 1.883 97 A HA -0.152 4.168 4.320 -0.001 0.000 0.217 97 A C 2.341 180.078 177.584 0.255 0.000 1.186 97 A CA 2.261 54.434 52.037 0.227 0.000 0.624 97 A CB -1.089 18.028 19.000 0.195 0.000 0.822 97 A HN 0.140 nan 8.150 nan 0.000 0.444 98 V N -0.460 119.615 119.914 0.267 0.000 2.295 98 V HA -0.240 3.880 4.120 -0.001 0.000 0.246 98 V C 2.755 179.066 176.094 0.362 0.000 1.049 98 V CA 2.522 65.033 62.300 0.352 0.000 1.024 98 V CB -1.296 30.708 31.823 0.301 0.000 0.648 98 V HN 0.613 nan 8.190 nan 0.000 0.447 99 T N -0.433 114.300 114.554 0.300 0.000 2.720 99 T HA -0.203 4.146 4.350 -0.001 0.000 0.268 99 T C 1.643 176.501 174.700 0.262 0.000 1.037 99 T CA 1.800 64.075 62.100 0.292 0.000 1.144 99 T CB -0.346 68.708 68.868 0.311 0.000 0.864 99 T HN 0.472 nan 8.240 nan 0.000 0.444 100 D N 0.241 120.781 120.400 0.234 0.000 2.194 100 D HA 0.010 4.650 4.640 -0.001 0.000 0.204 100 D C 2.143 178.506 176.300 0.106 0.000 0.964 100 D CA 0.380 54.468 54.000 0.147 0.000 0.846 100 D CB -0.488 40.385 40.800 0.123 0.000 0.962 100 D HN 0.165 nan 8.370 nan 0.000 0.490 101 V N 0.839 120.841 119.914 0.146 0.000 2.515 101 V HA -0.187 3.932 4.120 -0.001 0.000 0.250 101 V C 2.181 178.341 176.094 0.110 0.000 1.058 101 V CA 1.512 63.839 62.300 0.044 0.000 1.064 101 V CB -0.108 31.753 31.823 0.063 0.000 0.675 101 V HN 0.061 nan 8.190 nan 0.000 0.461 102 R N -0.318 120.423 120.500 0.401 0.000 2.092 102 R HA -0.106 4.233 4.340 -0.001 0.000 0.231 102 R C 2.163 178.685 176.300 0.371 0.000 1.119 102 R CA 1.899 58.375 56.100 0.627 0.000 0.970 102 R CB -0.157 30.513 30.300 0.617 0.000 0.864 102 R HN 0.601 nan 8.270 nan 0.000 0.440 103 E N -0.317 120.005 120.200 0.205 0.000 2.340 103 E HA -0.013 4.336 4.350 -0.001 0.000 0.194 103 E C 0.409 177.020 176.600 0.019 0.000 0.996 103 E CA 0.085 56.563 56.400 0.131 0.000 0.869 103 E CB 0.372 30.138 29.700 0.110 0.000 0.835 103 E HN 0.053 nan 8.360 nan 0.000 0.493 104 T N 0.494 115.014 114.554 -0.057 0.000 2.940 104 T HA 0.007 4.356 4.350 -0.001 0.000 0.309 104 T C 1.290 175.877 174.700 -0.189 0.000 1.056 104 T CA -0.128 61.889 62.100 -0.138 0.000 1.137 104 T CB 0.481 69.225 68.868 -0.206 0.000 0.976 104 T HN 0.066 nan 8.240 nan 0.000 0.547 105 L N 4.177 125.301 121.223 -0.165 0.000 2.362 105 L HA -0.023 4.316 4.340 -0.001 0.000 0.219 105 L C 2.896 179.609 176.870 -0.263 0.000 1.134 105 L CA 0.893 55.626 54.840 -0.178 0.000 0.807 105 L CB -0.402 41.585 42.059 -0.120 0.000 0.927 105 L HN 0.688 nan 8.230 nan 0.000 0.447 106 R N 0.020 120.321 120.500 -0.331 0.000 2.127 106 R HA -0.133 4.207 4.340 -0.001 0.000 0.238 106 R C 2.223 178.237 176.300 -0.475 0.000 1.134 106 R CA 1.923 57.769 56.100 -0.423 0.000 0.975 106 R CB -0.659 29.317 30.300 -0.540 0.000 0.865 106 R HN 0.500 nan 8.270 nan 0.000 0.447 107 T N -2.324 111.876 114.554 -0.590 0.000 3.088 107 T HA 0.218 4.568 4.350 -0.001 0.000 0.259 107 T C 1.208 175.562 174.700 -0.576 0.000 1.122 107 T CA 0.279 61.884 62.100 -0.825 0.000 1.095 107 T CB 0.135 68.012 68.868 -1.652 0.000 0.930 107 T HN 0.475 nan 8.240 nan 0.000 0.508 108 G N 1.523 110.061 108.800 -0.436 0.000 2.569 108 G HA2 0.139 4.099 3.960 -0.001 0.000 0.259 108 G HA3 0.139 4.099 3.960 -0.001 0.000 0.259 108 G C 0.078 174.667 174.900 -0.518 0.000 1.263 108 G CA -0.177 44.715 45.100 -0.346 0.000 0.928 108 G HN 1.462 nan 8.290 nan 0.000 0.572 109 A N 0.939 123.515 122.820 -0.407 0.000 3.258 109 A HA 0.726 5.046 4.320 -0.001 0.000 0.318 109 A C -1.786 175.695 177.584 -0.172 0.000 0.990 109 A CA -0.151 51.583 52.037 -0.505 0.000 0.885 109 A CB 0.773 19.686 19.000 -0.144 0.000 1.090 109 A HN 0.763 nan 8.150 nan 0.000 0.479 110 P HA 0.078 nan 4.420 nan 0.000 0.266 110 P C 0.208 177.636 177.300 0.214 0.000 1.195 110 P CA 0.158 63.335 63.100 0.129 0.000 0.768 110 P CB 1.033 32.893 31.700 0.267 0.000 0.838 111 K N 1.427 121.919 120.400 0.153 0.000 2.356 111 K HA 0.051 4.370 4.320 -0.001 0.000 0.195 111 K C 0.737 177.424 176.600 0.144 0.000 1.037 111 K CA 0.664 57.034 56.287 0.139 0.000 1.014 111 K CB -0.012 32.543 32.500 0.091 0.000 0.815 111 K HN 0.648 nan 8.250 nan 0.000 0.507 112 N N -2.037 116.758 118.700 0.158 0.000 3.344 112 N HA 0.199 4.939 4.740 -0.001 0.000 0.296 112 N C -0.089 175.524 175.510 0.171 0.000 1.571 112 N CA -0.346 52.795 53.050 0.152 0.000 0.844 112 N CB 0.261 38.809 38.487 0.102 0.000 1.718 112 N HN -0.219 nan 8.380 nan 0.000 0.589 113 A N -1.170 121.729 122.820 0.132 0.000 2.235 113 A HA 0.108 4.427 4.320 -0.001 0.000 0.208 113 A C 0.615 178.250 177.584 0.084 0.000 1.172 113 A CA 0.672 52.774 52.037 0.107 0.000 0.786 113 A CB -0.638 18.397 19.000 0.058 0.000 0.804 113 A HN 0.686 nan 8.150 nan 0.000 0.479 114 E N -0.549 119.700 120.200 0.082 0.000 2.583 114 E HA 0.088 4.437 4.350 -0.001 0.000 0.213 114 E C -0.482 176.156 176.600 0.064 0.000 0.989 114 E CA -0.315 56.120 56.400 0.059 0.000 0.991 114 E CB 0.447 30.175 29.700 0.047 0.000 1.040 114 E HN 0.468 nan 8.360 nan 0.000 0.481 115 D N 0.012 120.468 120.400 0.093 0.000 2.487 115 D HA 0.523 5.163 4.640 -0.001 0.000 0.262 115 D C 0.261 176.624 176.300 0.105 0.000 1.130 115 D CA 0.476 54.529 54.000 0.088 0.000 1.038 115 D CB 1.190 42.050 40.800 0.099 0.000 1.142 115 D HN 0.097 nan 8.370 nan 0.000 0.575 116 G N 0.307 109.149 108.800 0.070 0.000 2.675 116 G HA2 -0.106 3.854 3.960 -0.001 0.000 0.686 116 G HA3 -0.106 3.854 3.960 -0.001 0.000 0.686 116 G C -1.934 172.973 174.900 0.012 0.000 1.215 116 G CA -0.261 44.869 45.100 0.050 0.000 0.777 116 G HN 0.416 nan 8.290 nan 0.000 0.638 117 P HA 0.050 nan 4.420 nan 0.000 0.219 117 P C 0.949 178.218 177.300 -0.051 0.000 1.150 117 P CA 1.007 64.068 63.100 -0.064 0.000 0.814 117 P CB 0.250 31.874 31.700 -0.127 0.000 0.787 118 L N 0.561 121.748 121.223 -0.060 0.000 2.322 118 L HA 0.511 4.850 4.340 -0.001 0.000 0.269 118 L C -2.326 174.558 176.870 0.024 0.000 1.012 118 L CA -2.623 52.187 54.840 -0.051 0.000 0.815 118 L CB 1.909 43.856 42.059 -0.188 0.000 1.295 118 L HN -0.197 nan 8.230 nan 0.000 0.438 119 P HA 0.207 nan 4.420 nan 0.000 0.284 119 P C 0.389 177.677 177.300 -0.019 0.000 1.287 119 P CA -0.666 62.391 63.100 -0.070 0.000 0.824 119 P CB 0.989 32.542 31.700 -0.245 0.000 1.180 120 M N 0.399 119.978 119.600 -0.035 0.000 2.192 120 M HA -0.184 4.295 4.480 -0.001 0.000 0.259 120 M C 2.041 178.355 176.300 0.023 0.000 1.071 120 M CA 2.090 57.391 55.300 0.002 0.000 1.082 120 M CB -2.093 30.356 32.600 -0.252 0.000 1.373 120 M HN 0.481 nan 8.290 nan 0.000 0.408 121 A N -0.833 121.942 122.820 -0.076 0.000 2.032 121 A HA -0.211 4.108 4.320 -0.001 0.000 0.221 121 A C 2.401 180.090 177.584 0.175 0.000 1.165 121 A CA 1.758 53.819 52.037 0.040 0.000 0.645 121 A CB -1.271 17.398 19.000 -0.552 0.000 0.807 121 A HN 0.623 nan 8.150 nan 0.000 0.453 122 C N -2.695 116.675 119.300 0.118 0.000 2.422 122 C HA -0.145 4.315 4.460 -0.001 0.000 0.286 122 C C 2.121 177.186 174.990 0.125 0.000 1.412 122 C CA 0.312 59.389 59.018 0.098 0.000 1.786 122 C CB -2.034 25.606 27.740 -0.167 0.000 1.835 122 C HN 0.852 nan 8.230 nan 0.000 0.533 123 W N 0.763 122.275 121.300 0.352 0.000 2.584 123 W HA -0.055 4.605 4.660 -0.001 0.000 0.264 123 W C 2.511 179.180 176.519 0.251 0.000 1.264 123 W CA 0.511 58.044 57.345 0.312 0.000 1.306 123 W CB -0.502 29.114 29.460 0.260 0.000 1.110 123 W HN 0.136 nan 8.180 nan 0.000 0.606 124 S N -0.575 115.407 115.700 0.470 0.000 2.400 124 S HA -0.190 4.279 4.470 -0.001 0.000 0.232 124 S C 1.100 175.856 174.600 0.259 0.000 1.025 124 S CA 1.014 59.439 58.200 0.375 0.000 0.993 124 S CB -0.520 62.897 63.200 0.361 0.000 0.808 124 S HN 0.275 nan 8.310 nan 0.000 0.478 125 C N 1.484 120.906 119.300 0.203 0.000 2.548 125 C HA 0.426 4.885 4.460 -0.001 0.000 0.297 125 C C 1.377 176.427 174.990 0.101 0.000 1.422 125 C CA -0.764 58.323 59.018 0.116 0.000 1.785 125 C CB -0.738 27.027 27.740 0.041 0.000 2.593 125 C HN 0.370 nan 8.230 nan 0.000 0.545 126 K N 0.281 120.785 120.400 0.174 0.000 2.502 126 K HA 0.229 4.548 4.320 -0.001 0.000 0.211 126 K C 0.332 177.042 176.600 0.183 0.000 1.259 126 K CA 0.449 56.859 56.287 0.204 0.000 0.983 126 K CB 0.892 33.592 32.500 0.333 0.000 1.054 126 K HN 0.322 nan 8.250 nan 0.000 0.572 127 S N 0.741 116.528 115.700 0.145 0.000 2.543 127 S HA 0.305 4.774 4.470 -0.001 0.000 0.274 127 S C -2.594 172.025 174.600 0.032 0.000 1.149 127 S CA -0.988 57.275 58.200 0.104 0.000 0.866 127 S CB 1.848 65.112 63.200 0.106 0.000 1.111 127 S HN -0.188 nan 8.310 nan 0.000 0.457 128 P HA 0.030 nan 4.420 nan 0.000 0.230 128 P C 0.599 177.856 177.300 -0.071 0.000 1.158 128 P CA 0.693 63.773 63.100 -0.033 0.000 0.769 128 P CB 0.008 31.703 31.700 -0.007 0.000 0.807 129 D N -0.102 120.255 120.400 -0.071 0.000 2.263 129 D HA -0.086 4.554 4.640 -0.001 0.000 0.208 129 D C 1.952 178.149 176.300 -0.170 0.000 0.971 129 D CA 0.803 54.729 54.000 -0.123 0.000 0.867 129 D CB -0.143 40.563 40.800 -0.156 0.000 0.929 129 D HN 0.063 nan 8.370 nan 0.000 0.492 130 V N 1.536 121.346 119.914 -0.174 0.000 2.307 130 V HA -0.240 3.880 4.120 -0.001 0.000 0.245 130 V C 2.632 178.480 176.094 -0.409 0.000 1.045 130 V CA 1.755 63.851 62.300 -0.339 0.000 1.024 130 V CB -0.736 30.942 31.823 -0.242 0.000 0.651 130 V HN 0.163 nan 8.190 nan 0.000 0.449 131 A N 0.076 122.737 122.820 -0.266 0.000 1.865 131 A HA -0.297 4.022 4.320 -0.001 0.000 0.217 131 A C 2.395 179.855 177.584 -0.206 0.000 1.191 131 A CA 2.299 54.194 52.037 -0.238 0.000 0.623 131 A CB -0.678 18.212 19.000 -0.183 0.000 0.826 131 A HN 0.475 nan 8.150 nan 0.000 0.444 132 R N -0.422 119.978 120.500 -0.165 0.000 2.115 132 R HA -0.185 4.155 4.340 -0.001 0.000 0.239 132 R C 2.087 178.302 176.300 -0.142 0.000 1.133 132 R CA 2.133 58.152 56.100 -0.134 0.000 0.935 132 R CB -0.515 29.717 30.300 -0.113 0.000 0.853 132 R HN 0.553 nan 8.270 nan 0.000 0.433 133 L N 0.194 121.316 121.223 -0.168 0.000 2.093 133 L HA -0.169 4.170 4.340 -0.001 0.000 0.208 133 L C 2.518 179.307 176.870 -0.135 0.000 1.085 133 L CA 1.080 55.846 54.840 -0.123 0.000 0.755 133 L CB -0.317 41.720 42.059 -0.036 0.000 0.904 133 L HN 0.321 nan 8.230 nan 0.000 0.435 134 I N -0.512 119.902 120.570 -0.260 0.000 2.286 134 I HA -0.311 3.858 4.170 -0.001 0.000 0.248 134 I C 2.741 178.778 176.117 -0.132 0.000 1.115 134 I CA 1.227 62.393 61.300 -0.224 0.000 1.392 134 I CB -0.198 37.607 38.000 -0.326 0.000 1.065 134 I HN 0.394 nan 8.210 nan 0.000 0.418 135 Q N 1.250 120.969 119.800 -0.135 0.000 2.079 135 Q HA -0.265 4.075 4.340 -0.001 0.000 0.200 135 Q C 2.254 178.210 176.000 -0.074 0.000 0.974 135 Q CA 1.684 57.427 55.803 -0.099 0.000 0.840 135 Q CB 0.067 28.745 28.738 -0.100 0.000 0.898 135 Q HN 0.375 nan 8.270 nan 0.000 0.430 136 K N -0.261 120.095 120.400 -0.074 0.000 1.991 136 K HA -0.136 4.184 4.320 -0.001 0.000 0.207 136 K C 0.932 177.505 176.600 -0.045 0.000 1.045 136 K CA 1.754 58.006 56.287 -0.058 0.000 0.937 136 K CB 0.181 32.643 32.500 -0.063 0.000 0.720 136 K HN 0.172 nan 8.250 nan 0.000 0.438 137 D N -0.411 119.966 120.400 -0.039 0.000 2.360 137 D HA 0.148 4.788 4.640 -0.001 0.000 0.210 137 D C 0.410 176.705 176.300 -0.008 0.000 1.047 137 D CA 0.832 54.820 54.000 -0.020 0.000 0.854 137 D CB 0.727 41.523 40.800 -0.007 0.000 0.936 137 D HN 0.485 nan 8.370 nan 0.000 0.514 138 G N 1.362 110.151 108.800 -0.017 0.000 2.787 138 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.685 138 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.685 138 G C 0.576 175.493 174.900 0.028 0.000 1.437 138 G CA -0.166 44.932 45.100 -0.003 0.000 0.872 138 G HN 0.103 nan 8.290 nan 0.000 0.566 139 E N -0.193 120.038 120.200 0.051 0.000 2.038 139 E HA -0.185 4.165 4.350 -0.001 0.000 0.195 139 E C 2.033 178.772 176.600 0.232 0.000 1.000 139 E CA 1.771 58.247 56.400 0.126 0.000 0.803 139 E CB -0.065 29.758 29.700 0.204 0.000 0.750 139 E HN 0.576 nan 8.360 nan 0.000 0.448 140 D N -0.592 119.933 120.400 0.209 0.000 2.116 140 D HA -0.157 4.482 4.640 -0.001 0.000 0.193 140 D C 1.809 178.206 176.300 0.161 0.000 0.998 140 D CA 1.432 55.556 54.000 0.207 0.000 0.836 140 D CB -0.808 40.063 40.800 0.120 0.000 0.951 140 D HN 0.341 nan 8.370 nan 0.000 0.449 141 G N -0.504 108.349 108.800 0.089 0.000 2.440 141 G HA2 -0.328 3.632 3.960 -0.001 0.000 0.218 141 G HA3 -0.328 3.632 3.960 -0.001 0.000 0.218 141 G C 1.620 176.551 174.900 0.052 0.000 1.154 141 G CA 0.979 46.108 45.100 0.049 0.000 0.767 141 G HN 0.393 nan 8.290 nan 0.000 0.552 142 Y N 0.501 120.747 120.300 -0.091 0.000 2.145 142 Y HA -0.092 4.457 4.550 -0.001 0.000 0.286 142 Y C 2.262 178.054 175.900 -0.180 0.000 1.145 142 Y CA 1.672 59.649 58.100 -0.206 0.000 1.148 142 Y CB -0.228 38.007 38.460 -0.375 0.000 0.981 142 Y HN 0.139 nan 8.280 nan 0.000 0.507 143 F N -0.417 119.424 119.950 -0.181 0.000 2.407 143 F HA -0.005 4.522 4.527 -0.001 0.000 0.299 143 F C 1.122 176.808 175.800 -0.191 0.000 1.097 143 F CA 0.941 58.772 58.000 -0.282 0.000 1.422 143 F CB -1.151 37.786 39.000 -0.104 0.000 1.067 143 F HN 0.096 nan 8.300 nan 0.000 0.539 144 H N 0.142 119.207 119.070 -0.007 0.000 2.928 144 H HA 0.415 4.971 4.556 -0.001 0.000 0.338 144 H C 0.768 176.067 175.328 -0.048 0.000 1.047 144 H CA 0.619 56.659 56.048 -0.015 0.000 1.435 144 H CB -0.044 29.714 29.762 -0.006 0.000 1.428 144 H HN 0.366 nan 8.280 nan 0.000 0.590 145 G N 3.558 112.043 108.800 -0.524 0.000 2.615 145 G HA2 -0.173 3.787 3.960 -0.001 0.000 0.218 145 G HA3 -0.173 3.787 3.960 -0.001 0.000 0.218 145 G C -1.044 173.772 174.900 -0.139 0.000 1.339 145 G CA -0.440 44.474 45.100 -0.310 0.000 0.884 145 G HN 0.676 nan 8.290 nan 0.000 0.559 146 K N -0.746 119.626 120.400 -0.047 0.000 2.098 146 K HA 0.346 4.665 4.320 -0.001 0.000 0.258 146 K C 0.899 177.576 176.600 0.128 0.000 0.973 146 K CA -0.375 55.937 56.287 0.042 0.000 0.898 146 K CB 1.439 33.984 32.500 0.074 0.000 1.057 146 K HN 0.659 nan 8.250 nan 0.000 0.447 147 W N 3.081 124.371 121.300 -0.016 0.000 2.305 147 W HA -0.335 4.325 4.660 -0.001 0.000 0.308 147 W C 1.635 178.308 176.519 0.257 0.000 1.226 147 W CA 2.990 60.346 57.345 0.019 0.000 1.253 147 W CB -0.217 29.112 29.460 -0.218 0.000 1.146 147 W HN 0.753 nan 8.180 nan 0.000 0.507 148 A N 0.526 123.481 122.820 0.225 0.000 1.986 148 A HA -0.270 4.049 4.320 -0.001 0.000 0.220 148 A C 2.090 179.634 177.584 -0.067 0.000 1.171 148 A CA 2.041 54.162 52.037 0.140 0.000 0.640 148 A CB -1.057 18.142 19.000 0.331 0.000 0.811 148 A HN 0.507 nan 8.150 nan 0.000 0.451 149 R N -0.593 119.883 120.500 -0.040 0.000 2.105 149 R HA -0.118 4.221 4.340 -0.001 0.000 0.239 149 R C 2.083 178.212 176.300 -0.286 0.000 1.135 149 R CA 1.545 57.576 56.100 -0.115 0.000 0.967 149 R CB -0.596 29.672 30.300 -0.053 0.000 0.861 149 R HN 0.451 nan 8.270 nan 0.000 0.442 150 G N -0.884 107.738 108.800 -0.296 0.000 2.650 150 G HA2 -0.089 3.871 3.960 -0.001 0.000 0.214 150 G HA3 -0.089 3.871 3.960 -0.001 0.000 0.214 150 G C 1.333 175.558 174.900 -1.126 0.000 1.136 150 G CA 0.426 45.131 45.100 -0.658 0.000 0.789 150 G HN 0.486 nan 8.290 nan 0.000 0.536 151 G N 2.060 110.091 108.800 -1.282 0.000 2.574 151 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.220 151 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.220 151 G C 0.227 174.226 174.900 -1.501 0.000 1.173 151 G CA 1.347 45.103 45.100 -2.239 0.000 0.772 151 G HN 0.499 nan 8.290 nan 0.000 0.585 152 P HA 0.177 nan 4.420 nan 0.000 0.249 152 P C 0.829 177.882 177.300 -0.411 0.000 1.229 152 P CA 0.613 63.392 63.100 -0.534 0.000 0.788 152 P CB 0.717 32.217 31.700 -0.334 0.000 1.072 153 E N -0.530 119.346 120.200 -0.541 0.000 2.372 153 E HA 0.158 4.508 4.350 -0.001 0.000 0.201 153 E C 0.614 176.936 176.600 -0.463 0.000 0.938 153 E CA 0.379 56.524 56.400 -0.425 0.000 0.944 153 E CB 0.598 30.056 29.700 -0.402 0.000 0.937 153 E HN 0.233 nan 8.360 nan 0.000 0.495 154 I N 2.737 122.872 120.570 -0.725 0.000 2.388 154 I HA 0.080 4.249 4.170 -0.001 0.000 0.281 154 I C 1.026 176.864 176.117 -0.465 0.000 1.046 154 I CA -0.144 60.736 61.300 -0.699 0.000 1.187 154 I CB 0.852 38.068 38.000 -1.306 0.000 1.351 154 I HN -0.180 nan 8.210 nan 0.000 0.472 155 V N 1.773 121.559 119.914 -0.212 0.000 3.332 155 V HA 0.362 4.482 4.120 -0.001 0.000 0.263 155 V C 0.685 176.790 176.094 0.017 0.000 1.562 155 V CA -0.113 62.141 62.300 -0.077 0.000 1.040 155 V CB 0.239 32.013 31.823 -0.082 0.000 0.857 155 V HN 0.497 nan 8.190 nan 0.000 0.428 156 N N 2.887 121.599 118.700 0.019 0.000 2.524 156 N HA 0.323 5.063 4.740 -0.001 0.000 0.283 156 N C -0.789 174.803 175.510 0.137 0.000 1.142 156 N CA -0.256 52.846 53.050 0.087 0.000 0.984 156 N CB 0.686 39.221 38.487 0.080 0.000 1.155 156 N HN 0.320 nan 8.380 nan 0.000 0.467 157 N N 1.158 119.979 118.700 0.201 0.000 2.513 157 N HA 0.064 4.803 4.740 -0.001 0.000 0.268 157 N C 0.227 175.919 175.510 0.303 0.000 1.180 157 N CA -0.247 52.936 53.050 0.221 0.000 0.948 157 N CB 0.609 39.205 38.487 0.182 0.000 1.083 157 N HN 0.484 nan 8.380 nan 0.000 0.455 158 L N 1.438 122.797 121.223 0.225 0.000 2.795 158 L HA -0.048 4.292 4.340 -0.001 0.000 0.290 158 L C 0.849 177.971 176.870 0.419 0.000 1.206 158 L CA 0.691 55.652 54.840 0.201 0.000 0.919 158 L CB -0.377 41.730 42.059 0.080 0.000 1.227 158 L HN 0.730 nan 8.230 nan 0.000 0.483 159 G N 2.330 111.294 108.800 0.274 0.000 2.650 159 G HA2 0.195 4.154 3.960 -0.001 0.000 0.310 159 G HA3 0.195 4.154 3.960 -0.001 0.000 0.310 159 G C 0.478 175.342 174.900 -0.059 0.000 1.270 159 G CA 0.105 45.312 45.100 0.178 0.000 0.810 159 G HN 0.651 nan 8.290 nan 0.000 0.493 160 C N 0.733 119.890 119.300 -0.238 0.000 2.398 160 C HA 0.089 4.549 4.460 -0.001 0.000 0.276 160 C C 3.383 178.230 174.990 -0.237 0.000 1.222 160 C CA 1.891 60.755 59.018 -0.256 0.000 1.746 160 C CB -1.404 26.024 27.740 -0.520 0.000 2.039 160 C HN 0.842 nan 8.230 nan 0.000 0.470 161 A N 0.383 123.087 122.820 -0.193 0.000 2.121 161 A HA -0.131 4.188 4.320 -0.001 0.000 0.218 161 A C 1.772 179.251 177.584 -0.174 0.000 1.154 161 A CA 1.572 53.499 52.037 -0.183 0.000 0.679 161 A CB -0.452 18.489 19.000 -0.098 0.000 0.795 161 A HN 0.611 nan 8.150 nan 0.000 0.458 162 D N -0.714 119.602 120.400 -0.139 0.000 2.178 162 D HA -0.085 4.555 4.640 -0.001 0.000 0.202 162 D C 1.541 177.720 176.300 -0.201 0.000 0.974 162 D CA 1.488 55.402 54.000 -0.144 0.000 0.841 162 D CB -0.026 40.720 40.800 -0.091 0.000 0.953 162 D HN 0.504 nan 8.370 nan 0.000 0.478 163 C N -0.618 118.533 119.300 -0.249 0.000 3.097 163 C HA 0.169 4.629 4.460 -0.001 0.000 0.335 163 C C 0.717 175.397 174.990 -0.518 0.000 1.283 163 C CA -0.380 58.414 59.018 -0.373 0.000 1.778 163 C CB 0.088 27.584 27.740 -0.407 0.000 2.365 163 C HN 0.248 nan 8.230 nan 0.000 0.627 164 H N 1.345 120.244 119.070 -0.284 0.000 2.524 164 H HA 0.239 4.794 4.556 -0.001 0.000 0.353 164 H C -0.638 174.410 175.328 -0.468 0.000 1.136 164 H CA -0.218 55.581 56.048 -0.414 0.000 1.193 164 H CB 0.808 30.105 29.762 -0.775 0.000 1.558 164 H HN 0.036 nan 8.280 nan 0.000 0.515 165 N N 1.962 120.523 118.700 -0.233 0.000 2.671 165 N HA -0.065 4.674 4.740 -0.001 0.000 0.274 165 N C 1.043 176.346 175.510 -0.345 0.000 1.188 165 N CA 0.036 52.955 53.050 -0.218 0.000 1.065 165 N CB 0.172 38.603 38.487 -0.094 0.000 1.415 165 N HN 0.671 nan 8.380 nan 0.000 0.511 166 T N -0.892 113.358 114.554 -0.507 0.000 3.007 166 T HA -0.051 4.298 4.350 -0.001 0.000 0.270 166 T C 1.495 176.152 174.700 -0.072 0.000 1.107 166 T CA 0.854 62.580 62.100 -0.623 0.000 1.118 166 T CB -0.087 68.428 68.868 -0.589 0.000 0.889 166 T HN 0.303 nan 8.240 nan 0.000 0.506 167 A N 0.925 123.717 122.820 -0.047 0.000 2.208 167 A HA 0.374 4.694 4.320 -0.001 0.000 0.209 167 A C 1.515 179.126 177.584 0.045 0.000 1.161 167 A CA 0.104 52.156 52.037 0.026 0.000 0.782 167 A CB -0.408 18.590 19.000 -0.003 0.000 0.816 167 A HN 0.477 nan 8.150 nan 0.000 0.477 168 S N 0.823 116.550 115.700 0.044 0.000 2.531 168 S HA 0.267 4.737 4.470 -0.001 0.000 0.279 168 S C -0.902 173.773 174.600 0.125 0.000 1.305 168 S CA -1.207 57.038 58.200 0.075 0.000 1.058 168 S CB 0.754 64.000 63.200 0.076 0.000 0.899 168 S HN 0.288 nan 8.310 nan 0.000 0.493 169 P HA -0.128 nan 4.420 nan 0.000 0.218 169 P C 0.926 178.281 177.300 0.092 0.000 1.148 169 P CA 1.027 64.177 63.100 0.084 0.000 0.822 169 P CB 0.129 31.859 31.700 0.050 0.000 0.784 170 E N -0.807 119.450 120.200 0.096 0.000 2.153 170 E HA -0.152 4.197 4.350 -0.001 0.000 0.194 170 E C 1.905 178.578 176.600 0.122 0.000 0.988 170 E CA 0.659 57.113 56.400 0.090 0.000 0.811 170 E CB -1.040 28.709 29.700 0.081 0.000 0.746 170 E HN 0.373 nan 8.360 nan 0.000 0.466 171 F N 1.537 121.496 119.950 0.015 0.000 2.134 171 F HA -0.171 4.355 4.527 -0.001 0.000 0.299 171 F C 2.246 178.106 175.800 0.101 0.000 1.097 171 F CA 1.496 59.490 58.000 -0.010 0.000 1.264 171 F CB -0.064 38.889 39.000 -0.078 0.000 1.001 171 F HN 0.008 nan 8.300 nan 0.000 0.479 172 A N 0.415 123.293 122.820 0.097 0.000 1.972 172 A HA -0.214 4.105 4.320 -0.001 0.000 0.219 172 A C 1.940 179.481 177.584 -0.072 0.000 1.169 172 A CA 1.692 53.733 52.037 0.007 0.000 0.635 172 A CB -0.680 18.351 19.000 0.052 0.000 0.810 172 A HN 0.505 nan 8.150 nan 0.000 0.446 173 K N -0.785 119.598 120.400 -0.030 0.000 2.569 173 K HA 0.257 4.576 4.320 -0.001 0.000 0.193 173 K C 0.929 177.501 176.600 -0.046 0.000 1.026 173 K CA 0.430 56.694 56.287 -0.037 0.000 1.093 173 K CB -0.290 32.206 32.500 -0.007 0.000 0.849 173 K HN 0.656 nan 8.250 nan 0.000 0.509 174 G N 1.710 110.462 108.800 -0.080 0.000 2.136 174 G HA2 -0.304 3.656 3.960 -0.001 0.000 0.242 174 G HA3 -0.304 3.656 3.960 -0.001 0.000 0.242 174 G C -0.368 174.496 174.900 -0.060 0.000 0.989 174 G CA -0.027 45.022 45.100 -0.085 0.000 0.682 174 G HN 0.305 nan 8.290 nan 0.000 0.522 175 K N 0.328 120.710 120.400 -0.030 0.000 2.110 175 K HA 0.474 4.793 4.320 -0.001 0.000 0.263 175 K C -1.026 175.640 176.600 0.109 0.000 0.975 175 K CA -1.711 54.600 56.287 0.041 0.000 0.895 175 K CB 2.063 34.598 32.500 0.059 0.000 1.060 175 K HN -0.027 nan 8.250 nan 0.000 0.448 176 P HA -0.180 nan 4.420 nan 0.000 0.216 176 P C -0.705 176.844 177.300 0.416 0.000 1.153 176 P CA 1.072 64.361 63.100 0.316 0.000 0.844 176 P CB 0.183 32.063 31.700 0.300 0.000 0.787 177 E N -0.379 119.970 120.200 0.250 0.000 2.183 177 E HA -0.184 4.165 4.350 -0.001 0.000 0.196 177 E C 0.001 176.702 176.600 0.169 0.000 1.364 177 E CA 0.472 56.979 56.400 0.178 0.000 0.700 177 E CB -2.148 27.639 29.700 0.146 0.000 1.106 177 E HN 0.461 nan 8.360 nan 0.000 0.347 178 L N -0.019 121.313 121.223 0.181 0.000 2.483 178 L HA 0.185 4.525 4.340 -0.001 0.000 0.276 178 L C 1.143 178.134 176.870 0.202 0.000 1.213 178 L CA 0.874 55.800 54.840 0.144 0.000 0.843 178 L CB 0.627 42.802 42.059 0.193 0.000 1.107 178 L HN 0.161 nan 8.230 nan 0.000 0.487 179 T N 2.652 117.196 114.554 -0.017 0.000 2.843 179 T HA 0.484 4.834 4.350 -0.001 0.000 0.302 179 T C -0.910 173.444 174.700 -0.577 0.000 1.232 179 T CA -0.669 61.288 62.100 -0.239 0.000 1.009 179 T CB 1.079 69.844 68.868 -0.171 0.000 1.254 179 T HN 0.342 nan 8.240 nan 0.000 0.504 180 L N 3.691 124.401 121.223 -0.854 0.000 2.268 180 L HA 0.331 4.670 4.340 -0.001 0.000 0.289 180 L C 1.590 178.201 176.870 -0.432 0.000 1.064 180 L CA -0.530 53.921 54.840 -0.648 0.000 0.824 180 L CB 1.254 42.886 42.059 -0.712 0.000 1.202 180 L HN 0.848 nan 8.230 nan 0.000 0.433 181 S N 1.821 117.306 115.700 -0.358 0.000 2.607 181 S HA 0.106 4.576 4.470 -0.001 0.000 0.224 181 S C 0.758 175.151 174.600 -0.346 0.000 0.969 181 S CA -0.120 57.899 58.200 -0.302 0.000 0.927 181 S CB -0.021 63.027 63.200 -0.254 0.000 0.772 181 S HN 0.493 nan 8.310 nan 0.000 0.533 182 R N 1.526 121.753 120.500 -0.455 0.000 2.337 182 R HA 0.384 4.724 4.340 -0.001 0.000 0.319 182 R C -2.593 173.267 176.300 -0.732 0.000 0.954 182 R CA -2.325 53.350 56.100 -0.710 0.000 0.840 182 R CB 0.883 30.588 30.300 -0.992 0.000 1.164 182 R HN 0.114 nan 8.270 nan 0.000 0.472 183 P HA -0.123 nan 4.420 nan 0.000 0.219 183 P C 0.967 178.076 177.300 -0.319 0.000 1.150 183 P CA 1.070 63.981 63.100 -0.315 0.000 0.814 183 P CB -0.048 31.568 31.700 -0.140 0.000 0.787 184 Y N -0.744 119.448 120.300 -0.179 0.000 2.274 184 Y HA -0.004 4.545 4.550 -0.001 0.000 0.290 184 Y C 2.283 177.785 175.900 -0.664 0.000 1.145 184 Y CA 0.758 58.660 58.100 -0.330 0.000 1.203 184 Y CB -1.911 36.410 38.460 -0.233 0.000 0.984 184 Y HN -0.135 nan 8.280 nan 0.000 0.533 185 A N 1.537 123.877 122.820 -0.800 0.000 1.872 185 A HA 0.053 4.372 4.320 -0.001 0.000 0.214 185 A C 2.547 179.878 177.584 -0.421 0.000 1.187 185 A CA 1.732 53.362 52.037 -0.678 0.000 0.614 185 A CB -1.423 17.349 19.000 -0.381 0.000 0.826 185 A HN 0.596 nan 8.150 nan 0.000 0.442 186 A N 0.117 122.720 122.820 -0.363 0.000 1.903 186 A HA -0.259 4.060 4.320 -0.001 0.000 0.219 186 A C 2.251 179.743 177.584 -0.154 0.000 1.191 186 A CA 1.878 53.782 52.037 -0.222 0.000 0.638 186 A CB -0.570 18.302 19.000 -0.213 0.000 0.823 186 A HN 0.561 nan 8.150 nan 0.000 0.451 187 R N -0.828 119.555 120.500 -0.194 0.000 2.096 187 R HA -0.065 4.275 4.340 -0.001 0.000 0.235 187 R C 2.497 178.726 176.300 -0.118 0.000 1.127 187 R CA 1.107 57.129 56.100 -0.131 0.000 0.968 187 R CB -0.465 29.758 30.300 -0.128 0.000 0.861 187 R HN 0.548 nan 8.270 nan 0.000 0.440 188 A N 1.097 123.765 122.820 -0.254 0.000 1.877 188 A HA -0.157 4.162 4.320 -0.001 0.000 0.216 188 A C 2.123 179.819 177.584 0.186 0.000 1.186 188 A CA 1.241 53.180 52.037 -0.163 0.000 0.620 188 A CB -0.265 18.344 19.000 -0.651 0.000 0.822 188 A HN 0.089 nan 8.150 nan 0.000 0.443 189 M N -0.134 119.550 119.600 0.139 0.000 2.117 189 M HA -0.128 4.352 4.480 -0.001 0.000 0.262 189 M C 1.882 178.293 176.300 0.185 0.000 1.065 189 M CA 1.405 56.846 55.300 0.235 0.000 1.114 189 M CB -1.589 31.119 32.600 0.179 0.000 1.361 189 M HN 0.537 nan 8.290 nan 0.000 0.408 190 E N 0.318 120.585 120.200 0.111 0.000 2.077 190 E HA -0.125 4.224 4.350 -0.001 0.000 0.193 190 E C 2.044 178.710 176.600 0.109 0.000 0.989 190 E CA 1.288 57.743 56.400 0.093 0.000 0.800 190 E CB -0.185 29.546 29.700 0.052 0.000 0.746 190 E HN 0.513 nan 8.360 nan 0.000 0.452 191 A N 1.756 124.650 122.820 0.124 0.000 2.019 191 A HA -0.139 4.181 4.320 -0.001 0.000 0.219 191 A C 2.148 179.835 177.584 0.171 0.000 1.164 191 A CA 1.036 53.156 52.037 0.137 0.000 0.644 191 A CB -0.773 18.310 19.000 0.140 0.000 0.805 191 A HN 0.405 nan 8.150 nan 0.000 0.449 192 I N -4.680 116.024 120.570 0.222 0.000 3.861 192 I HA 0.500 4.670 4.170 -0.001 0.000 0.329 192 I C 1.060 177.256 176.117 0.131 0.000 1.321 192 I CA 0.425 61.833 61.300 0.179 0.000 1.126 192 I CB -0.320 37.802 38.000 0.203 0.000 1.018 192 I HN 0.266 nan 8.210 nan 0.000 0.407 193 G N 2.114 110.985 108.800 0.118 0.000 2.147 193 G HA2 -0.296 3.664 3.960 -0.001 0.000 0.244 193 G HA3 -0.296 3.664 3.960 -0.001 0.000 0.244 193 G C 0.208 175.167 174.900 0.099 0.000 1.005 193 G CA 0.178 45.333 45.100 0.090 0.000 0.713 193 G HN 0.591 nan 8.290 nan 0.000 0.515 194 K N 0.755 121.233 120.400 0.130 0.000 3.271 194 K HA 0.257 4.576 4.320 -0.001 0.000 0.192 194 K C -2.532 174.154 176.600 0.143 0.000 1.108 194 K CA -1.609 54.762 56.287 0.139 0.000 0.902 194 K CB 1.717 34.330 32.500 0.189 0.000 0.889 194 K HN 0.181 nan 8.250 nan 0.000 0.520 195 P HA -0.143 nan 4.420 nan 0.000 0.261 195 P C 0.393 177.780 177.300 0.146 0.000 1.173 195 P CA 0.234 63.405 63.100 0.119 0.000 0.760 195 P CB 0.413 32.160 31.700 0.079 0.000 0.783 196 F N 4.391 124.351 119.950 0.017 0.000 2.161 196 F HA -0.220 4.307 4.527 -0.001 0.000 0.300 196 F C 2.102 177.904 175.800 0.004 0.000 1.089 196 F CA 1.885 59.892 58.000 0.011 0.000 1.282 196 F CB -0.134 38.856 39.000 -0.017 0.000 1.010 196 F HN 0.351 nan 8.300 nan 0.000 0.485 197 E N 0.605 120.887 120.200 0.136 0.000 2.274 197 E HA -0.200 4.149 4.350 -0.001 0.000 0.194 197 E C 1.520 178.089 176.600 -0.051 0.000 0.996 197 E CA 1.211 57.629 56.400 0.030 0.000 0.840 197 E CB -0.564 29.190 29.700 0.091 0.000 0.772 197 E HN 0.428 nan 8.360 nan 0.000 0.491 198 K N 0.596 120.978 120.400 -0.030 0.000 2.404 198 K HA 0.278 4.598 4.320 -0.001 0.000 0.194 198 K C 0.562 177.126 176.600 -0.061 0.000 1.023 198 K CA 0.332 56.599 56.287 -0.033 0.000 1.094 198 K CB 0.747 33.248 32.500 0.001 0.000 0.841 198 K HN 0.143 nan 8.250 nan 0.000 0.523 199 A N 1.146 123.896 122.820 -0.117 0.000 2.371 199 A HA 0.512 4.832 4.320 -0.001 0.000 0.257 199 A C 0.641 178.118 177.584 -0.178 0.000 1.089 199 A CA -0.275 51.685 52.037 -0.128 0.000 0.794 199 A CB 0.310 19.223 19.000 -0.145 0.000 1.029 199 A HN 0.272 nan 8.150 nan 0.000 0.488 200 G N -0.245 108.483 108.800 -0.121 0.000 2.651 200 G HA2 0.298 4.258 3.960 -0.001 0.000 0.260 200 G HA3 0.298 4.258 3.960 -0.001 0.000 0.260 200 G C 0.948 175.702 174.900 -0.243 0.000 1.216 200 G CA -0.033 44.967 45.100 -0.166 0.000 0.913 200 G HN 0.957 nan 8.290 nan 0.000 0.535 201 R N -0.433 119.839 120.500 -0.380 0.000 2.119 201 R HA -0.157 4.182 4.340 -0.001 0.000 0.246 201 R C 2.065 178.184 176.300 -0.301 0.000 1.146 201 R CA 1.905 57.742 56.100 -0.439 0.000 0.962 201 R CB -0.329 29.575 30.300 -0.659 0.000 0.863 201 R HN 0.528 nan 8.270 nan 0.000 0.442 202 F N 0.901 120.854 119.950 0.006 0.000 2.187 202 F HA -0.019 4.507 4.527 -0.000 0.000 0.295 202 F C 2.039 177.881 175.800 0.070 0.000 1.091 202 F CA 0.854 58.878 58.000 0.039 0.000 1.308 202 F CB -0.711 38.320 39.000 0.052 0.000 1.030 202 F HN 0.024 nan 8.300 nan 0.000 0.487 203 D N 0.011 120.542 120.400 0.219 0.000 2.149 203 D HA -0.168 4.471 4.640 -0.001 0.000 0.198 203 D C 2.138 178.532 176.300 0.158 0.000 0.990 203 D CA 1.168 55.295 54.000 0.212 0.000 0.839 203 D CB -0.479 40.420 40.800 0.164 0.000 0.948 203 D HN 0.359 nan 8.370 nan 0.000 0.460 204 Q N -0.036 119.768 119.800 0.006 0.000 2.167 204 Q HA -0.128 4.211 4.340 -0.001 0.000 0.202 204 Q C 2.147 178.237 176.000 0.150 0.000 0.970 204 Q CA 0.781 56.562 55.803 -0.036 0.000 0.855 204 Q CB -0.054 28.439 28.738 -0.408 0.000 0.911 204 Q HN 0.463 nan 8.270 nan 0.000 0.438 205 Q N -0.069 119.796 119.800 0.109 0.000 2.061 205 Q HA -0.145 4.194 4.340 -0.001 0.000 0.204 205 Q C 2.196 178.230 176.000 0.056 0.000 0.984 205 Q CA 1.654 57.515 55.803 0.095 0.000 0.846 205 Q CB -0.012 28.795 28.738 0.116 0.000 0.902 205 Q HN 0.217 nan 8.270 nan 0.000 0.421 206 S N 0.355 116.077 115.700 0.037 0.000 2.406 206 S HA -0.053 4.417 4.470 -0.001 0.000 0.228 206 S C 1.897 176.591 174.600 0.156 0.000 1.020 206 S CA 0.817 58.967 58.200 -0.082 0.000 0.965 206 S CB -0.079 62.855 63.200 -0.445 0.000 0.798 206 S HN 0.297 nan 8.310 nan 0.000 0.488 207 M N 1.223 120.978 119.600 0.259 0.000 2.108 207 M HA -0.131 4.349 4.480 -0.001 0.000 0.261 207 M C 2.409 178.776 176.300 0.112 0.000 1.066 207 M CA 1.501 56.928 55.300 0.212 0.000 1.107 207 M CB -0.872 31.953 32.600 0.375 0.000 1.356 207 M HN 0.412 nan 8.290 nan 0.000 0.406 208 V N -1.845 118.138 119.914 0.115 0.000 2.332 208 V HA -0.255 3.864 4.120 -0.001 0.000 0.248 208 V C 2.124 178.227 176.094 0.015 0.000 1.055 208 V CA 2.003 64.303 62.300 -0.000 0.000 1.038 208 V CB -1.550 30.248 31.823 -0.041 0.000 0.651 208 V HN 0.575 nan 8.190 nan 0.000 0.450 209 C N 1.823 121.150 119.300 0.044 0.000 2.425 209 C HA 0.077 4.537 4.460 -0.001 0.000 0.277 209 C C 2.912 178.011 174.990 0.181 0.000 1.280 209 C CA 0.799 59.872 59.018 0.092 0.000 1.744 209 C CB -2.099 25.628 27.740 -0.022 0.000 1.989 209 C HN 0.733 nan 8.230 nan 0.000 0.491 210 G N -0.402 108.494 108.800 0.160 0.000 2.708 210 G HA2 -0.117 3.842 3.960 -0.001 0.000 0.210 210 G HA3 -0.117 3.842 3.960 -0.001 0.000 0.210 210 G C 1.521 176.524 174.900 0.173 0.000 1.141 210 G CA 0.125 45.317 45.100 0.154 0.000 0.788 210 G HN 0.715 nan 8.290 nan 0.000 0.531 211 Q N -1.055 118.825 119.800 0.133 0.000 2.245 211 Q HA -0.004 4.335 4.340 -0.001 0.000 0.201 211 Q C 2.042 178.200 176.000 0.263 0.000 0.955 211 Q CA 1.094 57.000 55.803 0.172 0.000 0.870 211 Q CB 0.096 28.830 28.738 -0.006 0.000 0.945 211 Q HN 0.587 nan 8.270 nan 0.000 0.461 212 C N -1.763 117.613 119.300 0.127 0.000 2.878 212 C HA 0.134 4.593 4.460 -0.001 0.000 0.490 212 C C 1.000 175.932 174.990 -0.098 0.000 1.339 212 C CA -0.438 58.580 59.018 0.001 0.000 2.353 212 C CB -0.135 27.538 27.740 -0.111 0.000 3.174 212 C HN 0.410 nan 8.230 nan 0.000 0.569 213 H N 2.128 121.230 119.070 0.054 0.000 2.970 213 H HA 0.390 4.946 4.556 -0.001 0.000 0.226 213 H C -0.092 175.379 175.328 0.238 0.000 1.909 213 H CA 0.716 56.823 56.048 0.097 0.000 1.388 213 H CB -0.285 29.525 29.762 0.081 0.000 1.773 213 H HN 0.429 nan 8.280 nan 0.000 0.559 214 V N -0.901 119.208 119.914 0.324 0.000 3.188 214 V HA 0.382 4.502 4.120 -0.001 0.000 0.305 214 V C -0.258 176.001 176.094 0.275 0.000 1.232 214 V CA -1.403 61.050 62.300 0.255 0.000 1.043 214 V CB 2.735 34.384 31.823 -0.290 0.000 1.068 214 V HN 0.240 nan 8.190 nan 0.000 0.439 215 E N 2.037 122.384 120.200 0.245 0.000 2.338 215 E HA 0.582 4.932 4.350 -0.001 0.000 0.272 215 E C -0.944 175.745 176.600 0.149 0.000 1.029 215 E CA 0.072 56.572 56.400 0.167 0.000 0.872 215 E CB 0.901 30.759 29.700 0.263 0.000 1.015 215 E HN 1.037 nan 8.360 nan 0.000 0.417 216 Y N 1.833 122.178 120.300 0.074 0.000 2.655 216 Y HA 0.664 5.214 4.550 -0.001 0.000 0.336 216 Y C -1.565 174.472 175.900 0.228 0.000 1.154 216 Y CA -1.496 56.684 58.100 0.133 0.000 1.055 216 Y CB 0.752 39.247 38.460 0.059 0.000 1.295 216 Y HN 0.549 nan 8.280 nan 0.000 0.465 217 Y N -0.733 119.604 120.300 0.061 0.000 2.669 217 Y HA 0.814 5.364 4.550 -0.001 0.000 0.335 217 Y C -2.153 173.828 175.900 0.134 0.000 1.116 217 Y CA -3.041 54.985 58.100 -0.123 0.000 1.081 217 Y CB 1.001 39.276 38.460 -0.309 0.000 1.297 217 Y HN 0.474 nan 8.280 nan 0.000 0.484 218 F N 1.884 121.879 119.950 0.075 0.000 2.391 218 F HA 0.363 4.889 4.527 -0.001 0.000 0.359 218 F C -0.182 175.493 175.800 -0.207 0.000 1.122 218 F CA -1.104 56.852 58.000 -0.073 0.000 1.120 218 F CB 0.875 39.946 39.000 0.118 0.000 1.142 218 F HN 0.551 nan 8.300 nan 0.000 0.483 219 D N 1.867 122.126 120.400 -0.234 0.000 2.193 219 D HA 0.554 5.194 4.640 -0.001 0.000 0.244 219 D C 0.351 176.610 176.300 -0.067 0.000 1.064 219 D CA 0.560 54.418 54.000 -0.236 0.000 0.845 219 D CB 1.401 41.942 40.800 -0.432 0.000 1.148 219 D HN 0.852 nan 8.370 nan 0.000 0.464 220 G N 3.653 112.488 108.800 0.058 0.000 2.784 220 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.369 220 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.369 220 G C 0.840 175.776 174.900 0.061 0.000 1.362 220 G CA 0.075 45.208 45.100 0.055 0.000 0.858 220 G HN 0.649 nan 8.290 nan 0.000 0.537 221 K N -0.436 119.994 120.400 0.049 0.000 2.148 221 K HA -0.035 4.284 4.320 -0.001 0.000 0.204 221 K C 1.414 178.020 176.600 0.010 0.000 1.050 221 K CA 1.605 57.917 56.287 0.043 0.000 0.942 221 K CB -0.113 32.414 32.500 0.045 0.000 0.724 221 K HN 0.331 nan 8.250 nan 0.000 0.446 222 N N 1.582 120.281 118.700 -0.002 0.000 2.461 222 N HA 0.005 4.744 4.740 -0.001 0.000 0.188 222 N C -0.664 174.774 175.510 -0.120 0.000 1.134 222 N CA 0.288 53.319 53.050 -0.032 0.000 0.878 222 N CB 0.112 38.629 38.487 0.051 0.000 0.972 222 N HN 0.241 nan 8.380 nan 0.000 0.456 223 K N -0.125 120.191 120.400 -0.141 0.000 3.619 223 K HA -0.172 4.147 4.320 -0.001 0.000 0.275 223 K C -0.550 175.705 176.600 -0.575 0.000 0.993 223 K CA 0.292 56.424 56.287 -0.258 0.000 0.787 223 K CB -1.711 30.602 32.500 -0.311 0.000 1.431 223 K HN 0.231 nan 8.250 nan 0.000 0.451 224 A N 0.913 123.340 122.820 -0.655 0.000 2.363 224 A HA 0.424 4.743 4.320 -0.001 0.000 0.270 224 A C 0.675 177.775 177.584 -0.806 0.000 1.121 224 A CA -0.584 50.651 52.037 -1.336 0.000 0.800 224 A CB 0.810 19.262 19.000 -0.913 0.000 1.052 224 A HN 0.236 nan 8.150 nan 0.000 0.493 225 V N 3.066 122.459 119.914 -0.868 0.000 2.493 225 V HA 0.102 4.221 4.120 -0.001 0.000 0.292 225 V C 0.583 176.470 176.094 -0.345 0.000 1.016 225 V CA 0.743 62.827 62.300 -0.360 0.000 1.097 225 V CB 0.007 31.463 31.823 -0.611 0.000 0.947 225 V HN 0.870 nan 8.190 nan 0.000 0.479 226 K N 5.738 126.010 120.400 -0.213 0.000 2.378 226 K HA 0.526 4.846 4.320 -0.001 0.000 0.252 226 K C -0.906 175.815 176.600 0.201 0.000 0.931 226 K CA -0.641 55.542 56.287 -0.175 0.000 0.794 226 K CB 1.377 33.644 32.500 -0.389 0.000 1.181 226 K HN 0.501 nan 8.250 nan 0.000 0.425 227 F N 4.720 124.542 119.950 -0.213 0.000 2.420 227 F HA 0.240 4.766 4.527 -0.001 0.000 0.352 227 F C -1.365 174.268 175.800 -0.279 0.000 1.108 227 F CA -2.333 55.411 58.000 -0.426 0.000 1.162 227 F CB 1.134 39.341 39.000 -1.321 0.000 1.118 227 F HN 0.334 nan 8.300 nan 0.000 0.510 228 P HA -0.006 nan 4.420 nan 0.000 0.218 228 P C -0.212 176.995 177.300 -0.156 0.000 1.793 228 P CA 0.053 62.971 63.100 -0.303 0.000 0.941 228 P CB -0.311 31.078 31.700 -0.519 0.000 1.919 229 W N 0.106 121.268 121.300 -0.230 0.000 3.220 229 W HA 0.117 4.777 4.660 -0.001 0.000 0.328 229 W C 0.952 177.381 176.519 -0.150 0.000 1.205 229 W CA -0.366 56.915 57.345 -0.106 0.000 1.773 229 W CB -0.683 28.825 29.460 0.080 0.000 1.086 229 W HN 0.116 nan 8.180 nan 0.000 0.622 230 D N 0.488 120.833 120.400 -0.091 0.000 2.172 230 D HA -0.182 4.458 4.640 -0.001 0.000 0.196 230 D C 0.972 177.286 176.300 0.024 0.000 0.999 230 D CA 1.726 55.708 54.000 -0.031 0.000 0.856 230 D CB -0.187 40.593 40.800 -0.034 0.000 0.934 230 D HN 0.107 nan 8.370 nan 0.000 0.453 231 D N -0.679 119.719 120.400 -0.004 0.000 2.363 231 D HA 0.382 5.021 4.640 -0.001 0.000 0.214 231 D C 0.991 177.308 176.300 0.029 0.000 1.093 231 D CA 0.436 54.461 54.000 0.042 0.000 0.837 231 D CB 0.810 41.655 40.800 0.076 0.000 0.948 231 D HN 0.222 nan 8.370 nan 0.000 0.507 232 G N 0.518 109.332 108.800 0.023 0.000 2.440 232 G HA2 -0.145 3.814 3.960 -0.001 0.000 0.684 232 G HA3 -0.145 3.814 3.960 -0.001 0.000 0.684 232 G C 0.072 174.941 174.900 -0.053 0.000 1.309 232 G CA -0.598 44.495 45.100 -0.012 0.000 0.931 232 G HN 0.035 nan 8.290 nan 0.000 0.612 233 M N 0.075 119.590 119.600 -0.140 0.000 2.333 233 M HA 0.177 4.657 4.480 -0.001 0.000 0.257 233 M C 1.013 177.262 176.300 -0.085 0.000 1.078 233 M CA 0.216 55.375 55.300 -0.235 0.000 1.005 233 M CB 0.206 32.513 32.600 -0.490 0.000 1.444 233 M HN 0.341 nan 8.290 nan 0.000 0.496 234 K N 0.619 121.001 120.400 -0.031 0.000 2.202 234 K HA 0.107 4.427 4.320 -0.001 0.000 0.264 234 K C 1.082 177.734 176.600 0.087 0.000 1.010 234 K CA -0.320 55.972 56.287 0.008 0.000 0.940 234 K CB 2.122 34.623 32.500 0.001 0.000 0.983 234 K HN -0.139 nan 8.250 nan 0.000 0.475 235 V N 2.558 122.525 119.914 0.088 0.000 2.380 235 V HA -0.302 3.818 4.120 -0.001 0.000 0.251 235 V C 1.457 177.718 176.094 0.278 0.000 1.063 235 V CA 2.135 64.546 62.300 0.186 0.000 1.055 235 V CB -0.286 31.550 31.823 0.021 0.000 0.657 235 V HN 0.745 nan 8.190 nan 0.000 0.455 236 E N 0.408 120.697 120.200 0.148 0.000 2.106 236 E HA -0.139 4.211 4.350 -0.001 0.000 0.192 236 E C 2.062 178.726 176.600 0.107 0.000 0.984 236 E CA 1.438 57.906 56.400 0.113 0.000 0.806 236 E CB -0.374 29.359 29.700 0.055 0.000 0.750 236 E HN 0.640 nan 8.360 nan 0.000 0.458 237 N N 0.258 119.016 118.700 0.096 0.000 2.043 237 N HA -0.148 4.592 4.740 -0.001 0.000 0.193 237 N C 1.774 177.345 175.510 0.102 0.000 1.037 237 N CA 1.340 54.438 53.050 0.079 0.000 0.851 237 N CB -0.262 38.255 38.487 0.051 0.000 1.027 237 N HN 0.223 nan 8.380 nan 0.000 0.422 238 M N 0.742 120.435 119.600 0.154 0.000 2.159 238 M HA -0.113 4.367 4.480 -0.001 0.000 0.263 238 M C 2.149 178.482 176.300 0.055 0.000 1.063 238 M CA 1.195 56.569 55.300 0.123 0.000 1.110 238 M CB -0.226 32.602 32.600 0.380 0.000 1.374 238 M HN 0.203 nan 8.290 nan 0.000 0.411 239 E N 0.469 120.767 120.200 0.163 0.000 2.051 239 E HA -0.236 4.114 4.350 -0.001 0.000 0.192 239 E C 2.028 178.624 176.600 -0.007 0.000 0.991 239 E CA 1.321 57.717 56.400 -0.007 0.000 0.799 239 E CB 0.043 29.821 29.700 0.129 0.000 0.748 239 E HN 0.521 nan 8.360 nan 0.000 0.449 240 Q N -0.690 119.123 119.800 0.022 0.000 2.135 240 Q HA -0.222 4.117 4.340 -0.001 0.000 0.204 240 Q C 2.028 178.034 176.000 0.009 0.000 0.981 240 Q CA 1.650 57.461 55.803 0.013 0.000 0.856 240 Q CB -0.271 28.482 28.738 0.025 0.000 0.902 240 Q HN 0.432 nan 8.270 nan 0.000 0.425 241 Y N 0.051 120.279 120.300 -0.119 0.000 2.097 241 Y HA -0.318 4.232 4.550 -0.001 0.000 0.282 241 Y C 1.797 177.569 175.900 -0.213 0.000 1.152 241 Y CA 1.710 59.695 58.100 -0.192 0.000 1.136 241 Y CB -0.429 37.847 38.460 -0.307 0.000 0.975 241 Y HN 0.072 nan 8.280 nan 0.000 0.498 242 Y N 0.660 120.828 120.300 -0.219 0.000 2.200 242 Y HA -0.195 4.355 4.550 -0.001 0.000 0.290 242 Y C 2.342 178.099 175.900 -0.239 0.000 1.137 242 Y CA 1.597 59.498 58.100 -0.331 0.000 1.163 242 Y CB -0.794 37.457 38.460 -0.349 0.000 0.988 242 Y HN 0.198 nan 8.280 nan 0.000 0.518 243 D N 0.033 120.431 120.400 -0.004 0.000 2.144 243 D HA -0.167 4.472 4.640 -0.001 0.000 0.199 243 D C 2.077 178.345 176.300 -0.053 0.000 0.984 243 D CA 1.599 55.595 54.000 -0.006 0.000 0.834 243 D CB -0.284 40.545 40.800 0.050 0.000 0.955 243 D HN 0.509 nan 8.370 nan 0.000 0.465 244 K N 1.223 121.561 120.400 -0.103 0.000 2.097 244 K HA -0.090 4.230 4.320 -0.001 0.000 0.205 244 K C 2.085 178.606 176.600 -0.131 0.000 1.050 244 K CA 1.200 57.421 56.287 -0.109 0.000 0.938 244 K CB -0.547 31.892 32.500 -0.103 0.000 0.718 244 K HN 0.319 nan 8.250 nan 0.000 0.442 245 I N -2.224 118.219 120.570 -0.212 0.000 3.564 245 I HA 0.306 4.475 4.170 -0.001 0.000 0.294 245 I C 0.466 176.567 176.117 -0.028 0.000 1.289 245 I CA 0.131 61.349 61.300 -0.136 0.000 1.325 245 I CB -0.233 37.639 38.000 -0.213 0.000 1.039 245 I HN 0.170 nan 8.210 nan 0.000 0.474 246 A N 1.448 124.248 122.820 -0.033 0.000 2.640 246 A HA -0.290 4.030 4.320 -0.001 0.000 0.300 246 A C 0.181 177.768 177.584 0.004 0.000 1.499 246 A CA 0.809 52.833 52.037 -0.022 0.000 0.759 246 A CB -2.755 16.225 19.000 -0.033 0.000 1.048 246 A HN 0.708 nan 8.150 nan 0.000 0.450 247 F N 0.789 120.673 119.950 -0.111 0.000 2.396 247 F HA 0.598 5.124 4.527 -0.001 0.000 0.343 247 F C 0.539 176.221 175.800 -0.197 0.000 1.104 247 F CA 0.400 58.334 58.000 -0.110 0.000 1.161 247 F CB 1.236 40.178 39.000 -0.096 0.000 1.146 247 F HN 0.202 nan 8.300 nan 0.000 0.522 248 S N 5.057 120.156 115.700 -1.002 0.000 2.536 248 S HA 0.213 4.683 4.470 -0.001 0.000 0.287 248 S C 0.151 174.083 174.600 -1.114 0.000 1.101 248 S CA -0.770 56.913 58.200 -0.863 0.000 0.950 248 S CB 1.757 64.650 63.200 -0.512 0.000 1.056 248 S HN 0.699 nan 8.310 nan 0.000 0.481 249 D N 0.853 120.889 120.400 -0.606 0.000 2.123 249 D HA 0.061 4.700 4.640 -0.001 0.000 0.200 249 D C 0.363 176.724 176.300 0.101 0.000 0.976 249 D CA 1.274 55.178 54.000 -0.160 0.000 0.831 249 D CB 0.298 41.112 40.800 0.023 0.000 0.974 249 D HN 0.703 nan 8.370 nan 0.000 0.469 250 W N -0.874 120.225 121.300 -0.335 0.000 2.926 250 W HA 0.366 5.025 4.660 -0.001 0.000 0.361 250 W C -1.847 174.572 176.519 -0.168 0.000 1.195 250 W CA -0.789 56.455 57.345 -0.168 0.000 1.177 250 W CB 0.537 29.978 29.460 -0.031 0.000 1.453 250 W HN -0.483 nan 8.180 nan 0.000 0.571 251 T N 2.704 117.092 114.554 -0.276 0.000 2.758 251 T HA 0.211 4.561 4.350 -0.001 0.000 0.285 251 T C -0.510 173.990 174.700 -0.333 0.000 0.981 251 T CA -0.430 61.443 62.100 -0.380 0.000 0.965 251 T CB 0.601 69.379 68.868 -0.150 0.000 0.927 251 T HN 0.499 nan 8.240 nan 0.000 0.448 252 N N 1.816 120.216 118.700 -0.499 0.000 2.454 252 N HA 0.008 4.748 4.740 -0.001 0.000 0.260 252 N C 1.447 176.924 175.510 -0.056 0.000 1.218 252 N CA -0.078 52.871 53.050 -0.170 0.000 0.904 252 N CB 0.628 38.960 38.487 -0.258 0.000 1.065 252 N HN 0.542 nan 8.380 nan 0.000 0.462 253 S N 3.128 118.849 115.700 0.037 0.000 2.522 253 S HA -0.017 4.453 4.470 -0.001 0.000 0.227 253 S C 1.473 176.050 174.600 -0.040 0.000 0.986 253 S CA 0.266 58.476 58.200 0.017 0.000 0.929 253 S CB -0.160 63.077 63.200 0.061 0.000 0.769 253 S HN 0.558 nan 8.310 nan 0.000 0.529 254 L N 1.746 122.903 121.223 -0.110 0.000 2.130 254 L HA 0.079 4.418 4.340 -0.001 0.000 0.200 254 L C 2.804 179.622 176.870 -0.087 0.000 1.075 254 L CA 1.272 56.020 54.840 -0.154 0.000 0.768 254 L CB -0.582 41.251 42.059 -0.378 0.000 0.933 254 L HN 0.486 nan 8.230 nan 0.000 0.451 255 S N -2.285 113.389 115.700 -0.044 0.000 2.524 255 S HA 0.040 4.509 4.470 -0.001 0.000 0.216 255 S C 0.799 175.374 174.600 -0.042 0.000 0.987 255 S CA -0.256 57.944 58.200 0.000 0.000 0.909 255 S CB 0.238 63.504 63.200 0.111 0.000 0.781 255 S HN 0.205 nan 8.310 nan 0.000 0.521 256 K N 1.033 121.394 120.400 -0.065 0.000 3.209 256 K HA -0.113 4.207 4.320 -0.001 0.000 0.289 256 K C -0.389 176.132 176.600 -0.133 0.000 1.191 256 K CA 1.059 57.293 56.287 -0.089 0.000 0.851 256 K CB -3.116 29.345 32.500 -0.064 0.000 1.242 256 K HN 0.596 nan 8.250 nan 0.000 0.480 257 T N 2.866 117.328 114.554 -0.154 0.000 2.870 257 T HA 0.266 4.616 4.350 -0.001 0.000 0.300 257 T C -2.394 172.110 174.700 -0.327 0.000 0.989 257 T CA -1.010 60.967 62.100 -0.206 0.000 1.139 257 T CB 1.065 69.832 68.868 -0.169 0.000 0.920 257 T HN -0.076 nan 8.240 nan 0.000 0.537 258 P HA 0.230 nan 4.420 nan 0.000 0.279 258 P C -0.420 176.599 177.300 -0.468 0.000 1.318 258 P CA -0.296 62.575 63.100 -0.383 0.000 0.819 258 P CB 0.322 31.851 31.700 -0.285 0.000 0.927 259 M N 3.249 122.420 119.600 -0.714 0.000 2.444 259 M HA 0.431 4.911 4.480 -0.001 0.000 0.319 259 M C 0.023 175.987 176.300 -0.558 0.000 1.183 259 M CA -0.719 54.106 55.300 -0.791 0.000 1.032 259 M CB 0.737 32.308 32.600 -1.715 0.000 1.569 259 M HN 0.169 nan 8.290 nan 0.000 0.468 260 L N 1.489 122.539 121.223 -0.289 0.000 2.329 260 L HA 0.513 4.852 4.340 -0.001 0.000 0.279 260 L C -0.277 176.707 176.870 0.191 0.000 1.014 260 L CA -0.846 53.894 54.840 -0.167 0.000 0.814 260 L CB 1.798 43.637 42.059 -0.366 0.000 1.257 260 L HN 0.552 nan 8.230 nan 0.000 0.424 261 K N 2.459 122.943 120.400 0.140 0.000 2.235 261 K HA 0.707 5.026 4.320 -0.001 0.000 0.266 261 K C -0.739 175.910 176.600 0.080 0.000 0.980 261 K CA -0.208 56.114 56.287 0.057 0.000 0.849 261 K CB 1.728 34.059 32.500 -0.282 0.000 1.098 261 K HN 0.598 nan 8.250 nan 0.000 0.445 262 A N 3.829 126.640 122.820 -0.016 0.000 2.310 262 A HA 0.558 4.877 4.320 -0.001 0.000 0.299 262 A C -1.010 176.342 177.584 -0.386 0.000 1.147 262 A CA -0.485 51.451 52.037 -0.167 0.000 0.818 262 A CB 0.498 19.237 19.000 -0.434 0.000 1.096 262 A HN 0.772 nan 8.150 nan 0.000 0.495 263 E N 0.815 120.781 120.200 -0.390 0.000 2.246 263 E HA 0.435 4.784 4.350 -0.001 0.000 0.266 263 E C -1.124 175.147 176.600 -0.548 0.000 0.880 263 E CA -0.628 55.399 56.400 -0.622 0.000 0.762 263 E CB 0.911 30.144 29.700 -0.778 0.000 1.180 263 E HN 0.832 nan 8.360 nan 0.000 0.416 264 H N 0.552 119.652 119.070 0.050 0.000 1.828 264 H HA -0.151 4.404 4.556 -0.001 0.000 0.319 264 H C -2.179 173.243 175.328 0.156 0.000 0.826 264 H CA -0.155 55.962 56.048 0.115 0.000 1.059 264 H CB -1.202 28.675 29.762 0.192 0.000 1.545 264 H HN 0.282 nan 8.280 nan 0.000 0.285 265 P HA 0.086 nan 4.420 nan 0.000 0.214 265 P C 0.157 177.613 177.300 0.258 0.000 1.826 265 P CA -0.256 62.983 63.100 0.233 0.000 0.977 265 P CB 0.622 32.396 31.700 0.124 0.000 1.930 266 E N -0.168 120.222 120.200 0.317 0.000 2.051 266 E HA -0.206 4.144 4.350 -0.001 0.000 0.192 266 E C 1.567 178.301 176.600 0.224 0.000 0.991 266 E CA 1.458 58.005 56.400 0.246 0.000 0.799 266 E CB -0.856 28.951 29.700 0.178 0.000 0.748 266 E HN 0.315 nan 8.360 nan 0.000 0.449 267 Y N 1.527 121.957 120.300 0.217 0.000 2.097 267 Y HA -0.277 4.272 4.550 -0.001 0.000 0.282 267 Y C 1.901 177.932 175.900 0.218 0.000 1.152 267 Y CA 2.111 60.363 58.100 0.253 0.000 1.136 267 Y CB -0.035 38.632 38.460 0.344 0.000 0.975 267 Y HN 0.011 nan 8.280 nan 0.000 0.498 268 E N -0.989 119.324 120.200 0.188 0.000 2.077 268 E HA -0.167 4.182 4.350 -0.001 0.000 0.193 268 E C 2.280 178.860 176.600 -0.033 0.000 0.989 268 E CA 2.182 58.567 56.400 -0.026 0.000 0.800 268 E CB -0.497 29.194 29.700 -0.015 0.000 0.746 268 E HN 0.657 nan 8.360 nan 0.000 0.452 269 T N -2.038 112.548 114.554 0.053 0.000 2.894 269 T HA -0.154 4.196 4.350 -0.001 0.000 0.258 269 T C 1.742 176.464 174.700 0.037 0.000 1.043 269 T CA 0.648 62.774 62.100 0.044 0.000 1.141 269 T CB -0.775 68.152 68.868 0.099 0.000 0.873 269 T HN 0.420 nan 8.240 nan 0.000 0.449 270 W N 2.618 123.840 121.300 -0.131 0.000 2.321 270 W HA -0.197 4.462 4.660 -0.001 0.000 0.306 270 W C 1.997 178.398 176.519 -0.197 0.000 1.217 270 W CA 2.093 59.319 57.345 -0.197 0.000 1.257 270 W CB -0.854 28.394 29.460 -0.355 0.000 1.145 270 W HN 0.196 nan 8.180 nan 0.000 0.509 271 T N 0.771 115.069 114.554 -0.426 0.000 2.720 271 T HA -0.217 4.133 4.350 -0.001 0.000 0.268 271 T C 1.911 176.331 174.700 -0.466 0.000 1.037 271 T CA 2.173 63.877 62.100 -0.659 0.000 1.144 271 T CB -0.825 67.788 68.868 -0.425 0.000 0.864 271 T HN 0.309 nan 8.240 nan 0.000 0.444 272 A N 1.036 123.687 122.820 -0.283 0.000 2.016 272 A HA 0.407 4.727 4.320 -0.001 0.000 0.217 272 A C 1.540 179.015 177.584 -0.182 0.000 1.162 272 A CA 0.815 52.736 52.037 -0.193 0.000 0.662 272 A CB -0.769 18.162 19.000 -0.115 0.000 0.812 272 A HN 0.500 nan 8.150 nan 0.000 0.450 273 G N -1.318 107.363 108.800 -0.199 0.000 2.599 273 G HA2 0.390 4.350 3.960 -0.001 0.000 0.264 273 G HA3 0.390 4.350 3.960 -0.001 0.000 0.264 273 G C 0.785 175.574 174.900 -0.185 0.000 1.200 273 G CA -0.428 44.593 45.100 -0.131 0.000 0.896 273 G HN -0.013 nan 8.290 nan 0.000 0.536 274 I N -0.065 120.430 120.570 -0.126 0.000 2.394 274 I HA -0.067 4.102 4.170 -0.001 0.000 0.251 274 I C 2.316 178.296 176.117 -0.228 0.000 1.136 274 I CA 1.224 62.416 61.300 -0.181 0.000 1.425 274 I CB -1.078 36.819 38.000 -0.172 0.000 1.079 274 I HN 0.594 nan 8.210 nan 0.000 0.425 275 H N -0.273 118.726 119.070 -0.118 0.000 2.321 275 H HA -0.090 4.465 4.556 -0.001 0.000 0.300 275 H C 2.245 177.428 175.328 -0.243 0.000 1.087 275 H CA 1.750 57.745 56.048 -0.089 0.000 1.319 275 H CB -0.584 29.203 29.762 0.042 0.000 1.379 275 H HN 0.360 nan 8.280 nan 0.000 0.501 276 G N 0.636 109.123 108.800 -0.522 0.000 2.440 276 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.218 276 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.218 276 G C 1.450 175.966 174.900 -0.641 0.000 1.154 276 G CA 0.769 45.141 45.100 -1.215 0.000 0.767 276 G HN 0.323 nan 8.290 nan 0.000 0.552 277 K N 0.254 120.405 120.400 -0.416 0.000 2.280 277 K HA -0.015 4.305 4.320 -0.001 0.000 0.202 277 K C 1.416 177.909 176.600 -0.179 0.000 1.047 277 K CA 0.794 56.923 56.287 -0.263 0.000 0.942 277 K CB 0.001 32.379 32.500 -0.203 0.000 0.739 277 K HN 0.221 nan 8.250 nan 0.000 0.457 278 N N 0.933 119.537 118.700 -0.160 0.000 2.235 278 N HA 0.025 4.765 4.740 -0.001 0.000 0.209 278 N C -0.619 174.861 175.510 -0.050 0.000 1.122 278 N CA 0.101 53.093 53.050 -0.097 0.000 0.845 278 N CB 0.572 39.000 38.487 -0.098 0.000 1.004 278 N HN 0.107 nan 8.380 nan 0.000 0.499 279 N N 0.163 118.837 118.700 -0.043 0.000 2.725 279 N HA -0.140 4.600 4.740 -0.001 0.000 0.249 279 N C -0.672 174.917 175.510 0.131 0.000 1.103 279 N CA 0.394 53.490 53.050 0.077 0.000 0.707 279 N CB -1.647 36.875 38.487 0.059 0.000 1.043 279 N HN 0.019 nan 8.380 nan 0.000 0.553 280 V N 1.357 121.373 119.914 0.171 0.000 2.427 280 V HA 0.196 4.315 4.120 -0.001 0.000 0.268 280 V C 1.392 177.716 176.094 0.382 0.000 1.046 280 V CA -0.073 62.344 62.300 0.196 0.000 0.970 280 V CB 1.027 33.001 31.823 0.252 0.000 1.001 280 V HN 0.393 nan 8.190 nan 0.000 0.476 281 T N 1.433 116.112 114.554 0.207 0.000 2.847 281 T HA 0.140 4.490 4.350 -0.001 0.000 0.279 281 T C 1.423 176.054 174.700 -0.115 0.000 0.984 281 T CA -0.373 61.781 62.100 0.091 0.000 0.988 281 T CB 1.104 70.006 68.868 0.056 0.000 1.040 281 T HN 0.593 nan 8.240 nan 0.000 0.528 282 C N 0.600 119.658 119.300 -0.403 0.000 2.391 282 C HA -0.100 4.359 4.460 -0.001 0.000 0.276 282 C C 2.696 177.644 174.990 -0.069 0.000 1.217 282 C CA 0.338 59.181 59.018 -0.292 0.000 1.766 282 C CB -1.705 25.811 27.740 -0.373 0.000 2.046 282 C HN 0.861 nan 8.230 nan 0.000 0.475 283 I N 1.150 121.679 120.570 -0.068 0.000 2.315 283 I HA -0.129 4.040 4.170 -0.001 0.000 0.248 283 I C 2.078 178.172 176.117 -0.038 0.000 1.117 283 I CA 1.591 62.876 61.300 -0.025 0.000 1.404 283 I CB -0.711 37.289 38.000 0.000 0.000 1.071 283 I HN 0.268 nan 8.210 nan 0.000 0.419 284 D N -0.126 120.245 120.400 -0.048 0.000 2.158 284 D HA -0.190 4.449 4.640 -0.001 0.000 0.197 284 D C 2.218 178.442 176.300 -0.127 0.000 0.995 284 D CA 1.509 55.464 54.000 -0.075 0.000 0.846 284 D CB -0.181 40.581 40.800 -0.063 0.000 0.941 284 D HN 0.381 nan 8.370 nan 0.000 0.456 285 C N -0.885 118.315 119.300 -0.167 0.000 2.513 285 C HA 0.093 4.553 4.460 -0.001 0.000 0.292 285 C C 2.309 177.096 174.990 -0.338 0.000 1.359 285 C CA -0.138 58.697 59.018 -0.304 0.000 1.778 285 C CB -0.565 26.920 27.740 -0.424 0.000 2.180 285 C HN 0.432 nan 8.230 nan 0.000 0.509 286 H N -0.435 118.567 119.070 -0.114 0.000 2.547 286 H HA 0.269 4.824 4.556 -0.001 0.000 0.272 286 H C 0.648 175.930 175.328 -0.077 0.000 0.971 286 H CA 0.843 56.834 56.048 -0.094 0.000 1.245 286 H CB 0.189 29.891 29.762 -0.100 0.000 1.440 286 H HN 0.427 nan 8.280 nan 0.000 0.540 287 M N 2.124 121.735 119.600 0.019 0.000 2.952 287 M HA 0.244 4.723 4.480 -0.001 0.000 0.259 287 M C -2.698 173.579 176.300 -0.038 0.000 1.306 287 M CA -1.615 53.674 55.300 -0.018 0.000 0.626 287 M CB 2.073 34.642 32.600 -0.051 0.000 1.423 287 M HN -0.153 nan 8.290 nan 0.000 0.459 288 P HA 0.088 nan 4.420 nan 0.000 0.272 288 P C -0.719 176.526 177.300 -0.092 0.000 1.223 288 P CA -0.083 62.972 63.100 -0.076 0.000 0.784 288 P CB 0.711 32.357 31.700 -0.090 0.000 0.923 289 K N 1.259 121.609 120.400 -0.084 0.000 2.339 289 K HA 0.311 4.630 4.320 -0.001 0.000 0.286 289 K C 0.369 176.873 176.600 -0.159 0.000 1.050 289 K CA -0.210 56.012 56.287 -0.109 0.000 0.956 289 K CB 0.548 33.021 32.500 -0.046 0.000 0.990 289 K HN 0.394 nan 8.250 nan 0.000 0.475 290 V N -0.246 119.490 119.914 -0.296 0.000 3.156 290 V HA 0.486 4.606 4.120 -0.001 0.000 0.311 290 V C -0.864 175.078 176.094 -0.254 0.000 1.208 290 V CA -1.107 61.030 62.300 -0.272 0.000 1.063 290 V CB 2.096 33.747 31.823 -0.287 0.000 1.098 290 V HN 0.670 nan 8.190 nan 0.000 0.452 291 Q N 1.864 121.624 119.800 -0.067 0.000 2.337 291 Q HA 0.420 4.759 4.340 -0.001 0.000 0.266 291 Q C -0.328 175.815 176.000 0.238 0.000 1.023 291 Q CA -0.542 55.316 55.803 0.092 0.000 0.829 291 Q CB 2.015 30.793 28.738 0.066 0.000 1.306 291 Q HN 0.992 nan 8.270 nan 0.000 0.449 292 N N 0.079 118.992 118.700 0.355 0.000 2.327 292 N HA 0.196 4.935 4.740 -0.001 0.000 0.257 292 N C 0.632 176.223 175.510 0.135 0.000 1.281 292 N CA 0.013 53.220 53.050 0.262 0.000 0.942 292 N CB 0.673 39.242 38.487 0.137 0.000 1.199 292 N HN 0.554 nan 8.380 nan 0.000 0.532 293 A N -0.099 122.777 122.820 0.093 0.000 2.125 293 A HA -0.134 4.186 4.320 -0.001 0.000 0.219 293 A C 1.361 178.976 177.584 0.051 0.000 1.156 293 A CA 1.229 53.305 52.037 0.065 0.000 0.671 293 A CB -0.490 18.539 19.000 0.050 0.000 0.794 293 A HN 0.758 nan 8.150 nan 0.000 0.459 294 E N -1.392 118.838 120.200 0.050 0.000 2.463 294 E HA 0.327 4.676 4.350 -0.001 0.000 0.193 294 E C 1.209 177.837 176.600 0.047 0.000 1.041 294 E CA 0.568 56.991 56.400 0.039 0.000 0.879 294 E CB -0.189 29.527 29.700 0.028 0.000 0.997 294 E HN 0.647 nan 8.360 nan 0.000 0.478 295 G N 1.261 110.099 108.800 0.063 0.000 2.162 295 G HA2 -0.385 3.574 3.960 -0.001 0.000 0.260 295 G HA3 -0.385 3.574 3.960 -0.001 0.000 0.260 295 G C 0.419 175.363 174.900 0.074 0.000 0.976 295 G CA 0.583 45.721 45.100 0.063 0.000 0.655 295 G HN 0.290 nan 8.290 nan 0.000 0.533 296 K N 0.600 121.056 120.400 0.093 0.000 2.298 296 K HA 0.504 4.823 4.320 -0.001 0.000 0.280 296 K C 0.687 177.390 176.600 0.171 0.000 1.032 296 K CA -0.754 55.597 56.287 0.107 0.000 0.958 296 K CB 0.198 32.751 32.500 0.088 0.000 0.978 296 K HN 0.200 nan 8.250 nan 0.000 0.472 297 L N 5.931 127.234 121.223 0.133 0.000 2.410 297 L HA 0.167 4.507 4.340 -0.001 0.000 0.273 297 L C -0.436 176.570 176.870 0.227 0.000 1.152 297 L CA -0.139 54.776 54.840 0.125 0.000 0.855 297 L CB 0.080 42.180 42.059 0.069 0.000 1.129 297 L HN 0.713 nan 8.230 nan 0.000 0.463 298 Y N 0.138 120.476 120.300 0.064 0.000 2.597 298 Y HA 0.399 4.949 4.550 -0.001 0.000 0.340 298 Y C -0.443 175.527 175.900 0.116 0.000 1.097 298 Y CA -1.281 56.870 58.100 0.086 0.000 1.037 298 Y CB 0.886 39.395 38.460 0.082 0.000 1.305 298 Y HN 0.326 nan 8.280 nan 0.000 0.463 299 T N 2.753 117.429 114.554 0.203 0.000 2.799 299 T HA 0.036 4.386 4.350 -0.001 0.000 0.296 299 T C -0.536 174.313 174.700 0.248 0.000 0.947 299 T CA 0.117 62.313 62.100 0.160 0.000 1.141 299 T CB -0.078 68.943 68.868 0.255 0.000 0.891 299 T HN 0.610 nan 8.240 nan 0.000 0.533 300 D N 1.754 122.153 120.400 -0.001 0.000 2.346 300 D HA 0.006 4.645 4.640 -0.001 0.000 0.260 300 D C 0.655 177.080 176.300 0.208 0.000 1.252 300 D CA -0.036 54.025 54.000 0.101 0.000 0.895 300 D CB 0.540 41.327 40.800 -0.023 0.000 1.097 300 D HN 0.522 nan 8.370 nan 0.000 0.489 301 H N 2.109 121.326 119.070 0.245 0.000 2.548 301 H HA 0.106 4.662 4.556 -0.001 0.000 0.265 301 H C 0.472 175.920 175.328 0.200 0.000 0.969 301 H CA 0.263 56.466 56.048 0.258 0.000 1.155 301 H CB 0.246 30.215 29.762 0.344 0.000 1.394 301 H HN 0.254 nan 8.280 nan 0.000 0.570 302 K N 1.796 122.328 120.400 0.220 0.000 2.054 302 K HA 0.065 4.384 4.320 -0.001 0.000 0.242 302 K C -0.637 176.001 176.600 0.064 0.000 1.157 302 K CA -0.131 56.223 56.287 0.111 0.000 1.079 302 K CB -0.639 31.918 32.500 0.095 0.000 1.331 302 K HN 0.249 nan 8.250 nan 0.000 0.317 303 I N 3.306 123.896 120.570 0.034 0.000 2.494 303 I HA 0.062 4.231 4.170 -0.001 0.000 0.289 303 I C 0.950 177.041 176.117 -0.044 0.000 1.106 303 I CA 0.205 61.499 61.300 -0.011 0.000 1.369 303 I CB 0.660 38.626 38.000 -0.056 0.000 1.410 303 I HN 0.725 nan 8.210 nan 0.000 0.523 304 G N 5.772 114.608 108.800 0.061 0.000 2.827 304 G HA2 0.084 4.043 3.960 -0.001 0.000 0.202 304 G HA3 0.084 4.043 3.960 -0.001 0.000 0.202 304 G C -1.057 173.949 174.900 0.177 0.000 1.185 304 G CA -0.498 44.648 45.100 0.077 0.000 0.920 304 G HN 0.439 nan 8.290 nan 0.000 0.550 305 N N 1.417 120.190 118.700 0.123 0.000 2.430 305 N HA 0.286 5.026 4.740 -0.001 0.000 0.265 305 N C -1.611 173.923 175.510 0.039 0.000 1.100 305 N CA -1.442 51.682 53.050 0.123 0.000 0.961 305 N CB 1.967 40.545 38.487 0.152 0.000 1.075 305 N HN -0.100 nan 8.380 nan 0.000 0.478 306 P HA -0.060 nan 4.420 nan 0.000 0.219 306 P C 0.846 178.051 177.300 -0.158 0.000 1.146 306 P CA 1.111 64.052 63.100 -0.266 0.000 0.808 306 P CB 0.031 31.408 31.700 -0.538 0.000 0.779 307 F N -0.219 119.756 119.950 0.042 0.000 2.365 307 F HA -0.134 4.392 4.527 -0.001 0.000 0.300 307 F C 1.740 177.599 175.800 0.099 0.000 1.090 307 F CA 0.798 58.867 58.000 0.114 0.000 1.408 307 F CB -0.556 38.492 39.000 0.080 0.000 1.060 307 F HN -0.098 nan 8.300 nan 0.000 0.534 308 D N -0.352 120.175 120.400 0.211 0.000 2.263 308 D HA -0.168 4.471 4.640 -0.001 0.000 0.208 308 D C 0.710 177.083 176.300 0.121 0.000 0.971 308 D CA 1.141 55.227 54.000 0.142 0.000 0.867 308 D CB -0.327 40.533 40.800 0.101 0.000 0.929 308 D HN 0.305 nan 8.370 nan 0.000 0.492 309 N N -0.525 118.239 118.700 0.106 0.000 2.723 309 N HA 0.036 4.776 4.740 -0.001 0.000 0.290 309 N C 0.271 175.838 175.510 0.095 0.000 1.882 309 N CA -0.240 52.863 53.050 0.088 0.000 0.851 309 N CB 0.007 38.514 38.487 0.033 0.000 1.234 309 N HN -0.164 nan 8.380 nan 0.000 0.491 310 F N 2.127 122.096 119.950 0.032 0.000 2.120 310 F HA -0.209 4.317 4.527 -0.001 0.000 0.300 310 F C 2.266 178.074 175.800 0.012 0.000 1.095 310 F CA 2.119 60.137 58.000 0.031 0.000 1.249 310 F CB 0.110 39.186 39.000 0.128 0.000 0.995 310 F HN 0.381 nan 8.300 nan 0.000 0.480 311 A N -0.479 122.429 122.820 0.146 0.000 2.032 311 A HA -0.224 4.096 4.320 -0.001 0.000 0.221 311 A C 1.926 179.474 177.584 -0.060 0.000 1.165 311 A CA 1.913 53.984 52.037 0.055 0.000 0.645 311 A CB -0.491 18.565 19.000 0.093 0.000 0.807 311 A HN 0.620 nan 8.150 nan 0.000 0.453 312 Q N -1.205 118.549 119.800 -0.077 0.000 2.247 312 Q HA 0.053 4.392 4.340 -0.001 0.000 0.211 312 Q C 1.380 177.293 176.000 -0.145 0.000 0.861 312 Q CA 1.061 56.807 55.803 -0.094 0.000 0.949 312 Q CB 0.359 29.056 28.738 -0.067 0.000 1.115 312 Q HN 0.857 nan 8.270 nan 0.000 0.507 313 T N -3.022 111.401 114.554 -0.220 0.000 3.066 313 T HA 0.010 4.359 4.350 -0.001 0.000 0.176 313 T C 2.066 176.556 174.700 -0.350 0.000 0.826 313 T CA 0.587 62.529 62.100 -0.264 0.000 1.280 313 T CB -0.692 68.013 68.868 -0.273 0.000 2.214 313 T HN 0.171 nan 8.240 nan 0.000 0.399 314 C N 2.817 121.794 119.300 -0.538 0.000 2.413 314 C HA 0.278 4.737 4.460 -0.001 0.000 0.277 314 C C 3.363 178.092 174.990 -0.435 0.000 1.265 314 C CA 0.695 59.429 59.018 -0.473 0.000 1.752 314 C CB -1.917 25.470 27.740 -0.590 0.000 1.998 314 C HN 0.818 nan 8.230 nan 0.000 0.489 315 A N 1.537 123.902 122.820 -0.759 0.000 2.125 315 A HA -0.155 4.165 4.320 -0.001 0.000 0.219 315 A C 1.767 179.245 177.584 -0.175 0.000 1.156 315 A CA 1.609 53.406 52.037 -0.399 0.000 0.671 315 A CB -0.579 18.227 19.000 -0.324 0.000 0.794 315 A HN 0.641 nan 8.150 nan 0.000 0.459 316 N N -0.742 117.852 118.700 -0.177 0.000 2.348 316 N HA -0.111 4.628 4.740 -0.001 0.000 0.185 316 N C 1.117 176.559 175.510 -0.113 0.000 1.019 316 N CA 1.630 54.609 53.050 -0.119 0.000 0.880 316 N CB -0.407 38.009 38.487 -0.118 0.000 0.965 316 N HN 0.573 nan 8.380 nan 0.000 0.437 317 C N -1.937 117.284 119.300 -0.132 0.000 3.730 317 C HA 0.265 4.725 4.460 -0.001 0.000 0.397 317 C C 0.248 175.052 174.990 -0.309 0.000 1.468 317 C CA -0.459 58.431 59.018 -0.214 0.000 1.931 317 C CB -0.094 27.491 27.740 -0.258 0.000 2.773 317 C HN 0.331 nan 8.230 nan 0.000 0.692 318 H N 0.690 119.729 119.070 -0.051 0.000 2.569 318 H HA 0.274 4.829 4.556 -0.001 0.000 0.357 318 H C 0.751 176.099 175.328 0.034 0.000 1.153 318 H CA 0.515 56.566 56.048 0.005 0.000 1.193 318 H CB 1.856 31.641 29.762 0.038 0.000 1.602 318 H HN 0.215 nan 8.280 nan 0.000 0.523 319 T N -0.361 114.303 114.554 0.182 0.000 3.054 319 T HA 0.008 4.357 4.350 -0.001 0.000 0.259 319 T C 0.630 175.434 174.700 0.174 0.000 1.092 319 T CA -0.095 62.088 62.100 0.138 0.000 1.121 319 T CB 0.268 69.190 68.868 0.089 0.000 0.912 319 T HN 0.368 nan 8.240 nan 0.000 0.489 320 Q N 3.262 123.191 119.800 0.215 0.000 2.364 320 Q HA 0.362 4.701 4.340 -0.001 0.000 0.267 320 Q C -0.073 176.084 176.000 0.262 0.000 0.999 320 Q CA -0.224 55.692 55.803 0.189 0.000 0.886 320 Q CB 0.369 29.202 28.738 0.158 0.000 1.243 320 Q HN 0.606 nan 8.270 nan 0.000 0.415 321 D N 0.274 120.755 120.400 0.135 0.000 2.377 321 D HA 0.030 4.669 4.640 -0.001 0.000 0.245 321 D C 0.576 176.732 176.300 -0.239 0.000 1.196 321 D CA -0.489 53.535 54.000 0.040 0.000 0.962 321 D CB 0.690 41.480 40.800 -0.016 0.000 1.127 321 D HN 0.497 nan 8.370 nan 0.000 0.471 322 K N 0.005 119.952 120.400 -0.755 0.000 2.009 322 K HA -0.237 4.082 4.320 -0.001 0.000 0.210 322 K C 1.963 178.246 176.600 -0.529 0.000 1.049 322 K CA 1.575 57.109 56.287 -1.255 0.000 0.929 322 K CB -0.539 31.306 32.500 -1.093 0.000 0.714 322 K HN 0.505 nan 8.250 nan 0.000 0.440 323 A N 0.850 123.470 122.820 -0.334 0.000 1.933 323 A HA -0.109 4.211 4.320 -0.001 0.000 0.218 323 A C 2.311 179.796 177.584 -0.166 0.000 1.175 323 A CA 1.931 53.831 52.037 -0.228 0.000 0.628 323 A CB -0.797 18.110 19.000 -0.155 0.000 0.814 323 A HN 0.522 nan 8.150 nan 0.000 0.444 324 A N -0.365 122.387 122.820 -0.114 0.000 1.898 324 A HA 0.010 4.329 4.320 -0.001 0.000 0.216 324 A C 2.161 179.732 177.584 -0.021 0.000 1.181 324 A CA 1.404 53.412 52.037 -0.049 0.000 0.620 324 A CB -0.510 18.485 19.000 -0.009 0.000 0.819 324 A HN 0.463 nan 8.150 nan 0.000 0.442 325 L N -1.029 120.203 121.223 0.014 0.000 2.109 325 L HA -0.210 4.129 4.340 -0.001 0.000 0.207 325 L C 2.852 179.769 176.870 0.079 0.000 1.086 325 L CA 1.379 56.300 54.840 0.136 0.000 0.760 325 L CB -0.670 41.614 42.059 0.375 0.000 0.910 325 L HN 0.501 nan 8.230 nan 0.000 0.437 326 Q N -0.026 119.648 119.800 -0.211 0.000 2.135 326 Q HA -0.266 4.074 4.340 -0.001 0.000 0.204 326 Q C 2.222 178.095 176.000 -0.212 0.000 0.981 326 Q CA 1.572 57.078 55.803 -0.495 0.000 0.856 326 Q CB -0.056 28.288 28.738 -0.658 0.000 0.902 326 Q HN 0.354 nan 8.270 nan 0.000 0.425 327 K N 0.305 120.625 120.400 -0.132 0.000 2.057 327 K HA -0.127 4.192 4.320 -0.001 0.000 0.206 327 K C 1.961 178.546 176.600 -0.024 0.000 1.050 327 K CA 1.029 57.271 56.287 -0.075 0.000 0.935 327 K CB 0.097 32.560 32.500 -0.061 0.000 0.715 327 K HN 0.034 nan 8.250 nan 0.000 0.439 328 V N 0.846 120.764 119.914 0.006 0.000 2.295 328 V HA -0.230 3.889 4.120 -0.001 0.000 0.246 328 V C 2.339 178.476 176.094 0.071 0.000 1.049 328 V CA 1.550 63.874 62.300 0.040 0.000 1.024 328 V CB -0.165 31.690 31.823 0.054 0.000 0.648 328 V HN 0.150 nan 8.190 nan 0.000 0.447 329 V N 0.217 120.194 119.914 0.104 0.000 2.358 329 V HA -0.222 3.897 4.120 -0.001 0.000 0.246 329 V C 2.689 178.885 176.094 0.169 0.000 1.047 329 V CA 1.861 64.271 62.300 0.183 0.000 1.035 329 V CB -1.120 30.870 31.823 0.278 0.000 0.658 329 V HN 0.554 nan 8.190 nan 0.000 0.452 330 A N -0.265 122.588 122.820 0.055 0.000 1.908 330 A HA -0.266 4.053 4.320 -0.001 0.000 0.218 330 A C 2.173 179.756 177.584 -0.000 0.000 1.181 330 A CA 1.997 54.033 52.037 -0.001 0.000 0.627 330 A CB -0.488 18.481 19.000 -0.051 0.000 0.818 330 A HN 0.623 nan 8.150 nan 0.000 0.445 331 E N -0.861 119.348 120.200 0.014 0.000 2.077 331 E HA -0.210 4.139 4.350 -0.001 0.000 0.193 331 E C 2.320 178.939 176.600 0.032 0.000 0.989 331 E CA 1.261 57.670 56.400 0.015 0.000 0.800 331 E CB -0.110 29.600 29.700 0.017 0.000 0.746 331 E HN 0.427 nan 8.360 nan 0.000 0.452 332 R N 0.925 121.466 120.500 0.068 0.000 2.092 332 R HA -0.071 4.268 4.340 -0.001 0.000 0.231 332 R C 2.132 178.482 176.300 0.083 0.000 1.119 332 R CA 1.150 57.307 56.100 0.095 0.000 0.970 332 R CB -0.159 30.226 30.300 0.142 0.000 0.864 332 R HN -0.002 nan 8.270 nan 0.000 0.440 333 K N 0.097 120.513 120.400 0.027 0.000 2.032 333 K HA -0.258 4.062 4.320 -0.001 0.000 0.209 333 K C 2.067 178.605 176.600 -0.103 0.000 1.048 333 K CA 1.745 57.903 56.287 -0.216 0.000 0.927 333 K CB 0.021 32.221 32.500 -0.500 0.000 0.712 333 K HN -0.018 nan 8.250 nan 0.000 0.441 334 Q N 0.463 120.231 119.800 -0.054 0.000 2.084 334 Q HA -0.083 4.256 4.340 -0.001 0.000 0.202 334 Q C 1.918 177.918 176.000 0.000 0.000 0.978 334 Q CA 2.177 57.965 55.803 -0.025 0.000 0.844 334 Q CB -0.144 28.583 28.738 -0.018 0.000 0.898 334 Q HN 0.271 nan 8.270 nan 0.000 0.426 335 S N -0.146 115.562 115.700 0.014 0.000 2.359 335 S HA -0.131 4.338 4.470 -0.001 0.000 0.224 335 S C 1.866 176.487 174.600 0.034 0.000 1.035 335 S CA 1.378 59.593 58.200 0.025 0.000 1.018 335 S CB -0.332 62.887 63.200 0.032 0.000 0.876 335 S HN 0.386 nan 8.310 nan 0.000 0.448 336 I N 2.093 122.686 120.570 0.040 0.000 2.252 336 I HA -0.190 3.979 4.170 -0.001 0.000 0.245 336 I C 2.544 178.692 176.117 0.051 0.000 1.102 336 I CA 0.967 62.298 61.300 0.052 0.000 1.385 336 I CB -0.360 37.683 38.000 0.071 0.000 1.064 336 I HN 0.364 nan 8.210 nan 0.000 0.414 337 N N 0.833 119.552 118.700 0.031 0.000 2.120 337 N HA -0.260 4.479 4.740 -0.001 0.000 0.188 337 N C 1.629 177.169 175.510 0.050 0.000 1.024 337 N CA 2.033 55.108 53.050 0.041 0.000 0.852 337 N CB -0.069 38.426 38.487 0.014 0.000 1.003 337 N HN 0.366 nan 8.380 nan 0.000 0.424 338 D N 0.234 120.655 120.400 0.036 0.000 2.104 338 D HA -0.174 4.466 4.640 -0.001 0.000 0.194 338 D C 2.140 178.468 176.300 0.046 0.000 0.994 338 D CA 0.850 54.871 54.000 0.035 0.000 0.830 338 D CB -0.133 40.681 40.800 0.025 0.000 0.959 338 D HN 0.190 nan 8.370 nan 0.000 0.452 339 L N 0.794 122.049 121.223 0.053 0.000 2.109 339 L HA -0.030 4.310 4.340 -0.001 0.000 0.207 339 L C 2.161 179.087 176.870 0.092 0.000 1.086 339 L CA 1.764 56.641 54.840 0.062 0.000 0.760 339 L CB -0.800 41.293 42.059 0.057 0.000 0.910 339 L HN 0.047 nan 8.230 nan 0.000 0.437 340 K N -0.171 120.302 120.400 0.121 0.000 2.063 340 K HA -0.209 4.110 4.320 -0.001 0.000 0.208 340 K C 2.063 178.764 176.600 0.170 0.000 1.048 340 K CA 2.222 58.634 56.287 0.208 0.000 0.928 340 K CB -0.384 32.240 32.500 0.208 0.000 0.713 340 K HN 0.436 nan 8.250 nan 0.000 0.442 341 I N 1.189 121.821 120.570 0.102 0.000 2.226 341 I HA -0.266 3.904 4.170 -0.001 0.000 0.245 341 I C 2.270 178.400 176.117 0.022 0.000 1.100 341 I CA 1.396 62.728 61.300 0.054 0.000 1.374 341 I CB -0.161 37.864 38.000 0.042 0.000 1.057 341 I HN 0.210 nan 8.210 nan 0.000 0.413 342 K N 0.324 120.744 120.400 0.033 0.000 2.032 342 K HA -0.156 4.163 4.320 -0.001 0.000 0.209 342 K C 2.026 178.627 176.600 0.002 0.000 1.048 342 K CA 1.456 57.756 56.287 0.021 0.000 0.927 342 K CB -0.335 32.181 32.500 0.028 0.000 0.712 342 K HN 0.144 nan 8.250 nan 0.000 0.441 343 V N 1.858 121.779 119.914 0.012 0.000 2.343 343 V HA -0.252 3.868 4.120 -0.001 0.000 0.247 343 V C 2.014 177.991 176.094 -0.194 0.000 1.051 343 V CA 1.839 64.118 62.300 -0.036 0.000 1.036 343 V CB -0.481 31.381 31.823 0.066 0.000 0.654 343 V HN 0.335 nan 8.190 nan 0.000 0.451 344 E N -0.170 119.873 120.200 -0.262 0.000 2.110 344 E HA -0.219 4.130 4.350 -0.001 0.000 0.193 344 E C 1.997 178.452 176.600 -0.241 0.000 0.988 344 E CA 1.319 57.461 56.400 -0.429 0.000 0.804 344 E CB -0.197 29.298 29.700 -0.342 0.000 0.745 344 E HN 0.593 nan 8.360 nan 0.000 0.458 345 D N 0.715 121.045 120.400 -0.117 0.000 2.123 345 D HA -0.164 4.476 4.640 -0.001 0.000 0.196 345 D C 2.061 178.378 176.300 0.029 0.000 0.992 345 D CA 0.930 54.899 54.000 -0.050 0.000 0.833 345 D CB -0.170 40.643 40.800 0.022 0.000 0.954 345 D HN 0.149 nan 8.370 nan 0.000 0.455 346 Q N 0.115 119.927 119.800 0.019 0.000 2.096 346 Q HA -0.101 4.238 4.340 -0.001 0.000 0.204 346 Q C 2.638 178.625 176.000 -0.022 0.000 0.982 346 Q CA 0.666 56.491 55.803 0.037 0.000 0.850 346 Q CB -0.311 28.420 28.738 -0.013 0.000 0.901 346 Q HN 0.403 nan 8.270 nan 0.000 0.422 347 L N -0.215 120.926 121.223 -0.137 0.000 2.072 347 L HA -0.134 4.206 4.340 -0.001 0.000 0.205 347 L C 2.486 179.285 176.870 -0.118 0.000 1.079 347 L CA 0.532 55.248 54.840 -0.208 0.000 0.752 347 L CB -0.474 41.381 42.059 -0.341 0.000 0.906 347 L HN 0.014 nan 8.230 nan 0.000 0.436 348 V N -0.630 119.231 119.914 -0.088 0.000 2.287 348 V HA -0.325 3.795 4.120 -0.001 0.000 0.248 348 V C 2.567 178.719 176.094 0.095 0.000 1.053 348 V CA 1.731 64.028 62.300 -0.004 0.000 1.027 348 V CB -0.750 31.025 31.823 -0.079 0.000 0.646 348 V HN 0.454 nan 8.190 nan 0.000 0.447 349 H N 0.125 119.247 119.070 0.086 0.000 2.319 349 H HA -0.131 4.425 4.556 -0.001 0.000 0.299 349 H C 2.395 177.751 175.328 0.046 0.000 1.092 349 H CA 1.867 57.969 56.048 0.090 0.000 1.302 349 H CB -0.550 29.224 29.762 0.021 0.000 1.373 349 H HN 0.465 nan 8.280 nan 0.000 0.497 350 A N 1.442 124.303 122.820 0.069 0.000 1.883 350 A HA -0.227 4.093 4.320 -0.001 0.000 0.217 350 A C 2.167 179.680 177.584 -0.120 0.000 1.186 350 A CA 1.695 53.687 52.037 -0.076 0.000 0.624 350 A CB -0.756 18.123 19.000 -0.201 0.000 0.822 350 A HN 0.472 nan 8.150 nan 0.000 0.444 351 H N -1.940 117.073 119.070 -0.095 0.000 2.353 351 H HA -0.112 4.443 4.556 -0.001 0.000 0.300 351 H C 1.936 177.127 175.328 -0.228 0.000 1.090 351 H CA 1.797 57.719 56.048 -0.210 0.000 1.327 351 H CB -0.410 29.148 29.762 -0.340 0.000 1.383 351 H HN 0.573 nan 8.280 nan 0.000 0.508 352 F N 1.204 121.206 119.950 0.086 0.000 2.259 352 F HA -0.051 4.475 4.527 -0.001 0.000 0.298 352 F C 2.495 178.317 175.800 0.037 0.000 1.088 352 F CA 0.755 58.785 58.000 0.050 0.000 1.358 352 F CB -0.133 38.885 39.000 0.030 0.000 1.040 352 F HN 0.138 nan 8.300 nan 0.000 0.505 353 E N -0.055 120.260 120.200 0.192 0.000 2.106 353 E HA -0.157 4.193 4.350 -0.001 0.000 0.192 353 E C 2.380 179.004 176.600 0.041 0.000 0.984 353 E CA 0.991 57.450 56.400 0.097 0.000 0.806 353 E CB -0.277 29.458 29.700 0.059 0.000 0.750 353 E HN 0.343 nan 8.360 nan 0.000 0.458 354 A N 1.557 124.385 122.820 0.013 0.000 1.930 354 A HA -0.219 4.100 4.320 -0.001 0.000 0.217 354 A C 2.044 179.632 177.584 0.005 0.000 1.175 354 A CA 1.567 53.596 52.037 -0.013 0.000 0.627 354 A CB -0.357 18.616 19.000 -0.044 0.000 0.815 354 A HN 0.084 nan 8.150 nan 0.000 0.443 355 K N -0.117 120.298 120.400 0.024 0.000 2.063 355 K HA -0.134 4.185 4.320 -0.001 0.000 0.208 355 K C 2.057 178.694 176.600 0.061 0.000 1.048 355 K CA 1.417 57.729 56.287 0.042 0.000 0.928 355 K CB -0.346 32.196 32.500 0.070 0.000 0.713 355 K HN 0.354 nan 8.250 nan 0.000 0.442 356 A N 0.701 123.569 122.820 0.079 0.000 1.969 356 A HA -0.038 4.281 4.320 -0.001 0.000 0.218 356 A C 2.258 179.856 177.584 0.024 0.000 1.169 356 A CA 1.659 53.732 52.037 0.060 0.000 0.635 356 A CB -0.631 18.407 19.000 0.065 0.000 0.810 356 A HN 0.498 nan 8.150 nan 0.000 0.445 357 A N -0.194 122.632 122.820 0.010 0.000 1.897 357 A HA 0.043 4.362 4.320 -0.001 0.000 0.215 357 A C 2.133 179.714 177.584 -0.005 0.000 1.181 357 A CA 1.279 53.312 52.037 -0.007 0.000 0.620 357 A CB -0.568 18.422 19.000 -0.018 0.000 0.821 357 A HN 0.445 nan 8.150 nan 0.000 0.443 358 L N -0.286 120.936 121.223 -0.001 0.000 2.012 358 L HA -0.244 4.096 4.340 -0.001 0.000 0.210 358 L C 2.120 178.994 176.870 0.006 0.000 1.073 358 L CA 1.685 56.524 54.840 -0.002 0.000 0.748 358 L CB -0.678 41.379 42.059 -0.003 0.000 0.891 358 L HN 0.302 nan 8.230 nan 0.000 0.431 359 D N 0.034 120.444 120.400 0.017 0.000 2.178 359 D HA -0.141 4.498 4.640 -0.001 0.000 0.201 359 D C 1.972 178.283 176.300 0.018 0.000 0.980 359 D CA 1.432 55.446 54.000 0.023 0.000 0.842 359 D CB -0.021 40.801 40.800 0.038 0.000 0.948 359 D HN 0.335 nan 8.370 nan 0.000 0.472 360 A N -0.565 122.263 122.820 0.013 0.000 2.238 360 A HA 0.426 4.745 4.320 -0.001 0.000 0.208 360 A C 1.625 179.210 177.584 0.001 0.000 1.177 360 A CA 0.957 52.998 52.037 0.007 0.000 0.804 360 A CB -0.205 18.795 19.000 0.000 0.000 0.823 360 A HN 0.242 nan 8.150 nan 0.000 0.482 361 G N -1.918 106.882 108.800 0.001 0.000 2.131 361 G HA2 0.130 4.089 3.960 -0.001 0.000 0.223 361 G HA3 0.130 4.089 3.960 -0.001 0.000 0.223 361 G C 0.380 175.275 174.900 -0.008 0.000 0.990 361 G CA 0.121 45.220 45.100 -0.003 0.000 0.671 361 G HN 1.582 nan 8.290 nan 0.000 0.521 362 A N 0.696 123.510 122.820 -0.011 0.000 2.540 362 A HA 0.611 4.930 4.320 -0.001 0.000 0.239 362 A C 1.203 178.777 177.584 -0.018 0.000 1.061 362 A CA 1.359 53.386 52.037 -0.016 0.000 0.758 362 A CB 0.091 19.079 19.000 -0.020 0.000 0.991 362 A HN 1.867 nan 8.150 nan 0.000 0.502 363 T N 0.163 114.705 114.554 -0.019 0.000 2.788 363 T HA 0.316 4.665 4.350 -0.001 0.000 0.280 363 T C 0.801 175.486 174.700 -0.026 0.000 0.984 363 T CA 0.130 62.218 62.100 -0.020 0.000 0.972 363 T CB 0.675 69.532 68.868 -0.019 0.000 1.039 363 T HN 0.658 nan 8.240 nan 0.000 0.530 364 E N 0.281 120.464 120.200 -0.028 0.000 2.153 364 E HA -0.067 4.282 4.350 -0.001 0.000 0.194 364 E C 2.418 178.996 176.600 -0.038 0.000 0.988 364 E CA 1.014 57.393 56.400 -0.035 0.000 0.811 364 E CB -0.365 29.314 29.700 -0.035 0.000 0.746 364 E HN 0.767 nan 8.360 nan 0.000 0.466 365 A N 1.423 124.224 122.820 -0.031 0.000 1.898 365 A HA -0.227 4.092 4.320 -0.001 0.000 0.216 365 A C 1.902 179.467 177.584 -0.032 0.000 1.181 365 A CA 1.369 53.388 52.037 -0.031 0.000 0.620 365 A CB -0.346 18.640 19.000 -0.024 0.000 0.819 365 A HN 0.147 nan 8.150 nan 0.000 0.442 366 E N -0.902 119.280 120.200 -0.030 0.000 2.110 366 E HA -0.148 4.201 4.350 -0.001 0.000 0.193 366 E C 1.882 178.459 176.600 -0.038 0.000 0.988 366 E CA 1.207 57.589 56.400 -0.031 0.000 0.804 366 E CB -0.163 29.521 29.700 -0.027 0.000 0.745 366 E HN 0.462 nan 8.360 nan 0.000 0.458 367 M N 0.337 119.912 119.600 -0.042 0.000 2.388 367 M HA -0.030 4.449 4.480 -0.001 0.000 0.265 367 M C 2.078 178.340 176.300 -0.064 0.000 1.088 367 M CA 0.961 56.230 55.300 -0.052 0.000 1.134 367 M CB -0.389 32.180 32.600 -0.052 0.000 1.384 367 M HN -0.108 nan 8.290 nan 0.000 0.447 368 K N 1.477 121.840 120.400 -0.061 0.000 2.009 368 K HA -0.117 4.203 4.320 -0.001 0.000 0.210 368 K C -1.058 175.495 176.600 -0.078 0.000 1.049 368 K CA 1.751 57.995 56.287 -0.072 0.000 0.929 368 K CB -1.435 31.029 32.500 -0.061 0.000 0.714 368 K HN 0.100 nan 8.250 nan 0.000 0.440 369 P HA -0.074 nan 4.420 nan 0.000 0.218 369 P C 1.107 178.365 177.300 -0.069 0.000 1.149 369 P CA 1.189 64.255 63.100 -0.057 0.000 0.817 369 P CB 0.026 31.703 31.700 -0.038 0.000 0.785 370 I N -0.617 119.910 120.570 -0.071 0.000 2.179 370 I HA -0.272 3.897 4.170 -0.001 0.000 0.242 370 I C 2.483 178.532 176.117 -0.113 0.000 1.088 370 I CA 1.634 62.884 61.300 -0.082 0.000 1.357 370 I CB -0.638 37.318 38.000 -0.074 0.000 1.051 370 I HN -0.063 nan 8.210 nan 0.000 0.409 371 Q N 0.202 119.928 119.800 -0.122 0.000 2.167 371 Q HA -0.206 4.134 4.340 -0.001 0.000 0.202 371 Q C 1.719 177.597 176.000 -0.203 0.000 0.970 371 Q CA 1.346 57.055 55.803 -0.156 0.000 0.855 371 Q CB -0.118 28.534 28.738 -0.144 0.000 0.911 371 Q HN 0.481 nan 8.270 nan 0.000 0.438 372 D N 0.949 121.227 120.400 -0.202 0.000 2.097 372 D HA -0.157 4.482 4.640 -0.001 0.000 0.195 372 D C 1.395 177.476 176.300 -0.365 0.000 0.989 372 D CA 1.149 54.960 54.000 -0.316 0.000 0.827 372 D CB -0.252 40.424 40.800 -0.207 0.000 0.966 372 D HN 0.180 nan 8.370 nan 0.000 0.456 373 D N 0.465 120.768 120.400 -0.163 0.000 2.104 373 D HA -0.118 4.522 4.640 -0.001 0.000 0.194 373 D C 2.324 178.574 176.300 -0.083 0.000 0.994 373 D CA 0.518 54.477 54.000 -0.068 0.000 0.830 373 D CB -0.348 40.427 40.800 -0.042 0.000 0.959 373 D HN 0.279 nan 8.370 nan 0.000 0.452 374 I N 0.533 121.016 120.570 -0.145 0.000 2.226 374 I HA -0.228 3.941 4.170 -0.001 0.000 0.245 374 I C 2.635 178.679 176.117 -0.121 0.000 1.100 374 I CA 0.787 61.982 61.300 -0.175 0.000 1.374 374 I CB -0.200 37.637 38.000 -0.271 0.000 1.057 374 I HN -0.048 nan 8.210 nan 0.000 0.413 375 R N 0.544 120.939 120.500 -0.175 0.000 2.091 375 R HA -0.211 4.129 4.340 -0.001 0.000 0.238 375 R C 2.201 178.527 176.300 0.043 0.000 1.136 375 R CA 1.955 57.964 56.100 -0.151 0.000 0.959 375 R CB -0.368 29.749 30.300 -0.304 0.000 0.856 375 R HN 0.486 nan 8.270 nan 0.000 0.437 376 H N -0.718 118.390 119.070 0.063 0.000 2.343 376 H HA 0.062 4.617 4.556 -0.001 0.000 0.303 376 H C 2.167 177.604 175.328 0.182 0.000 1.068 376 H CA 0.733 56.869 56.048 0.147 0.000 1.359 376 H CB 0.037 29.855 29.762 0.093 0.000 1.402 376 H HN 0.409 nan 8.280 nan 0.000 0.515 377 A N 0.975 123.930 122.820 0.225 0.000 1.892 377 A HA -0.319 4.001 4.320 -0.001 0.000 0.218 377 A C 2.185 179.895 177.584 0.210 0.000 1.188 377 A CA 2.191 54.321 52.037 0.156 0.000 0.631 377 A CB -0.682 18.345 19.000 0.046 0.000 0.822 377 A HN 0.485 nan 8.150 nan 0.000 0.447 378 Q N -1.737 118.193 119.800 0.215 0.000 2.187 378 Q HA -0.135 4.205 4.340 -0.001 0.000 0.199 378 Q C 1.982 178.269 176.000 0.478 0.000 0.957 378 Q CA 0.994 57.006 55.803 0.347 0.000 0.857 378 Q CB -0.265 28.641 28.738 0.280 0.000 0.929 378 Q HN 0.863 nan 8.270 nan 0.000 0.453 379 W N 1.456 122.882 121.300 0.210 0.000 2.318 379 W HA -0.284 4.376 4.660 -0.000 0.000 0.313 379 W C 1.563 178.176 176.519 0.157 0.000 1.221 379 W CA 1.653 59.096 57.345 0.164 0.000 1.266 379 W CB -0.056 29.492 29.460 0.147 0.000 1.150 379 W HN 0.149 nan 8.180 nan 0.000 0.496 380 R N -0.786 119.739 120.500 0.041 0.000 2.073 380 R HA -0.226 4.113 4.340 -0.001 0.000 0.234 380 R C 2.046 178.294 176.300 -0.087 0.000 1.134 380 R CA 2.290 58.326 56.100 -0.106 0.000 0.952 380 R CB -1.424 28.918 30.300 0.070 0.000 0.850 380 R HN 0.366 nan 8.270 nan 0.000 0.433 381 W N 2.425 123.670 121.300 -0.091 0.000 2.333 381 W HA -0.234 4.425 4.660 -0.002 0.000 0.316 381 W C 1.725 178.185 176.519 -0.099 0.000 1.215 381 W CA 1.771 59.075 57.345 -0.068 0.000 1.278 381 W CB -0.467 28.978 29.460 -0.024 0.000 1.154 381 W HN 0.006 nan 8.180 nan 0.000 0.486 382 D N 0.344 120.476 120.400 -0.447 0.000 2.117 382 D HA -0.207 4.432 4.640 -0.001 0.000 0.197 382 D C 2.150 178.034 176.300 -0.692 0.000 0.987 382 D CA 1.655 55.122 54.000 -0.888 0.000 0.829 382 D CB -0.563 40.089 40.800 -0.247 0.000 0.961 382 D HN 0.231 nan 8.370 nan 0.000 0.460 383 L N 0.382 121.183 121.223 -0.703 0.000 2.131 383 L HA -0.015 4.324 4.340 -0.001 0.000 0.210 383 L C 2.184 178.813 176.870 -0.400 0.000 1.092 383 L CA 1.601 56.062 54.840 -0.632 0.000 0.759 383 L CB -0.617 40.907 42.059 -0.891 0.000 0.903 383 L HN 0.024 nan 8.230 nan 0.000 0.435 384 A N -0.093 122.501 122.820 -0.376 0.000 1.933 384 A HA -0.127 4.192 4.320 -0.001 0.000 0.218 384 A C 1.802 179.253 177.584 -0.222 0.000 1.175 384 A CA 2.076 53.974 52.037 -0.233 0.000 0.628 384 A CB -0.653 18.249 19.000 -0.163 0.000 0.814 384 A HN 0.559 nan 8.150 nan 0.000 0.444 385 I N -4.528 115.822 120.570 -0.366 0.000 4.240 385 I HA 0.535 4.704 4.170 -0.001 0.000 0.331 385 I C 1.666 177.619 176.117 -0.273 0.000 1.381 385 I CA -0.036 61.099 61.300 -0.275 0.000 1.136 385 I CB -0.383 37.463 38.000 -0.257 0.000 1.137 385 I HN 0.028 nan 8.210 nan 0.000 0.411 386 A N 0.414 123.038 122.820 -0.328 0.000 2.019 386 A HA -0.005 4.314 4.320 -0.001 0.000 0.219 386 A C 1.646 179.121 177.584 -0.183 0.000 1.164 386 A CA 1.262 53.145 52.037 -0.257 0.000 0.644 386 A CB -0.644 18.181 19.000 -0.291 0.000 0.805 386 A HN 0.449 nan 8.150 nan 0.000 0.449 387 S N -0.888 114.753 115.700 -0.098 0.000 2.465 387 S HA 0.301 4.771 4.470 -0.001 0.000 0.279 387 S C 0.509 175.097 174.600 -0.020 0.000 1.201 387 S CA -0.453 57.757 58.200 0.016 0.000 1.053 387 S CB 0.008 63.295 63.200 0.144 0.000 0.953 387 S HN 0.543 nan 8.310 nan 0.000 0.488 388 H N 3.074 122.265 119.070 0.201 0.000 2.563 388 H HA 0.140 4.696 4.556 -0.001 0.000 0.272 388 H C 1.806 177.240 175.328 0.177 0.000 1.005 388 H CA 0.838 56.999 56.048 0.188 0.000 1.171 388 H CB 0.296 30.162 29.762 0.174 0.000 1.351 388 H HN 0.690 nan 8.280 nan 0.000 0.602 389 G N -0.418 108.462 108.800 0.134 0.000 3.277 389 G HA2 -0.014 3.945 3.960 -0.001 0.000 0.243 389 G HA3 -0.014 3.945 3.960 -0.001 0.000 0.243 389 G C 1.258 175.886 174.900 -0.454 0.000 1.107 389 G CA -0.163 44.773 45.100 -0.275 0.000 0.771 389 G HN 0.264 nan 8.290 nan 0.000 0.544 390 I N 1.752 122.294 120.570 -0.047 0.000 2.264 390 I HA -0.178 3.992 4.170 -0.001 0.000 0.248 390 I C 2.545 178.650 176.117 -0.020 0.000 1.111 390 I CA 1.784 63.096 61.300 0.020 0.000 1.382 390 I CB -0.219 37.823 38.000 0.069 0.000 1.060 390 I HN 0.522 nan 8.210 nan 0.000 0.418 391 H N -1.952 117.116 119.070 -0.003 0.000 2.521 391 H HA -0.084 4.472 4.556 -0.001 0.000 0.286 391 H C 1.874 177.215 175.328 0.023 0.000 1.034 391 H CA 1.497 57.556 56.048 0.018 0.000 1.278 391 H CB -0.536 29.243 29.762 0.027 0.000 1.386 391 H HN 0.416 nan 8.280 nan 0.000 0.567 392 M N 0.312 119.552 119.600 -0.601 0.000 2.412 392 M HA 0.095 4.575 4.480 -0.001 0.000 0.263 392 M C 1.604 177.864 176.300 -0.068 0.000 1.122 392 M CA 1.542 56.649 55.300 -0.323 0.000 1.179 392 M CB -0.151 32.180 32.600 -0.449 0.000 1.335 392 M HN 0.342 nan 8.290 nan 0.000 0.465 393 H N -0.443 118.612 119.070 -0.025 0.000 2.363 393 H HA 0.375 4.931 4.556 -0.001 0.000 0.301 393 H C 0.192 175.558 175.328 0.064 0.000 1.074 393 H CA 0.584 56.677 56.048 0.075 0.000 1.354 393 H CB 0.157 29.991 29.762 0.120 0.000 1.397 393 H HN 0.445 nan 8.280 nan 0.000 0.516 394 A N 0.231 123.141 122.820 0.149 0.000 3.399 394 A HA 0.169 4.489 4.320 -0.001 0.000 0.262 394 A C -2.071 175.544 177.584 0.052 0.000 1.145 394 A CA -0.855 51.227 52.037 0.075 0.000 0.916 394 A CB 0.370 19.396 19.000 0.044 0.000 1.360 394 A HN 0.027 nan 8.150 nan 0.000 0.628 395 P HA -0.210 nan 4.420 nan 0.000 0.216 395 P C 1.332 178.658 177.300 0.043 0.000 1.150 395 P CA 1.789 64.927 63.100 0.062 0.000 0.837 395 P CB 0.250 31.996 31.700 0.076 0.000 0.786 396 E N 1.347 121.564 120.200 0.028 0.000 2.110 396 E HA -0.228 4.121 4.350 -0.001 0.000 0.193 396 E C 1.934 178.538 176.600 0.008 0.000 0.988 396 E CA 1.537 57.946 56.400 0.015 0.000 0.804 396 E CB -0.966 28.737 29.700 0.004 0.000 0.745 396 E HN 0.196 nan 8.360 nan 0.000 0.458 397 E N 1.075 121.277 120.200 0.003 0.000 2.072 397 E HA -0.029 4.321 4.350 -0.001 0.000 0.190 397 E C 2.170 178.768 176.600 -0.004 0.000 0.982 397 E CA 1.701 58.097 56.400 -0.006 0.000 0.803 397 E CB -0.878 28.812 29.700 -0.017 0.000 0.755 397 E HN 0.354 nan 8.360 nan 0.000 0.453 398 G N 0.880 109.683 108.800 0.006 0.000 2.469 398 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.219 398 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.219 398 G C 1.600 176.506 174.900 0.011 0.000 1.150 398 G CA 1.112 46.213 45.100 0.002 0.000 0.763 398 G HN 0.309 nan 8.290 nan 0.000 0.561 399 L N -0.347 120.890 121.223 0.023 0.000 2.046 399 L HA -0.021 4.318 4.340 -0.001 0.000 0.208 399 L C 2.940 179.823 176.870 0.021 0.000 1.077 399 L CA 1.311 56.168 54.840 0.028 0.000 0.747 399 L CB -0.378 41.698 42.059 0.029 0.000 0.896 399 L HN 0.180 nan 8.230 nan 0.000 0.432 400 R N 0.256 120.763 120.500 0.012 0.000 2.073 400 R HA -0.186 4.153 4.340 -0.001 0.000 0.234 400 R C 2.365 178.672 176.300 0.011 0.000 1.134 400 R CA 1.685 57.791 56.100 0.010 0.000 0.952 400 R CB -0.211 30.090 30.300 0.002 0.000 0.850 400 R HN 0.247 nan 8.270 nan 0.000 0.433 401 M N 0.566 120.166 119.600 -0.000 0.000 2.082 401 M HA -0.242 4.238 4.480 -0.001 0.000 0.258 401 M C 2.324 178.635 176.300 0.017 0.000 1.069 401 M CA 1.801 57.096 55.300 -0.009 0.000 1.102 401 M CB -0.350 32.220 32.600 -0.049 0.000 1.336 401 M HN 0.201 nan 8.290 nan 0.000 0.404 402 L N -0.576 120.666 121.223 0.031 0.000 2.083 402 L HA -0.148 4.191 4.340 -0.001 0.000 0.209 402 L C 2.699 179.610 176.870 0.069 0.000 1.083 402 L CA 1.335 56.220 54.840 0.075 0.000 0.752 402 L CB -1.260 40.851 42.059 0.086 0.000 0.899 402 L HN 0.451 nan 8.230 nan 0.000 0.433 403 G N -0.306 108.522 108.800 0.046 0.000 2.440 403 G HA2 -0.311 3.648 3.960 -0.001 0.000 0.218 403 G HA3 -0.311 3.648 3.960 -0.001 0.000 0.218 403 G C 1.698 176.621 174.900 0.038 0.000 1.154 403 G CA 1.399 46.522 45.100 0.038 0.000 0.767 403 G HN 0.462 nan 8.290 nan 0.000 0.552 404 T N -0.830 113.747 114.554 0.038 0.000 2.867 404 T HA 0.240 4.590 4.350 -0.001 0.000 0.268 404 T C 2.548 177.285 174.700 0.061 0.000 1.057 404 T CA 1.604 63.729 62.100 0.042 0.000 1.136 404 T CB -0.304 68.586 68.868 0.037 0.000 0.874 404 T HN 0.348 nan 8.240 nan 0.000 0.466 405 A N 1.697 124.563 122.820 0.077 0.000 1.883 405 A HA 0.004 4.323 4.320 -0.001 0.000 0.217 405 A C 2.399 180.027 177.584 0.074 0.000 1.186 405 A CA 2.105 54.205 52.037 0.104 0.000 0.624 405 A CB -0.915 18.180 19.000 0.158 0.000 0.822 405 A HN 0.498 nan 8.150 nan 0.000 0.444 406 M N 0.049 119.685 119.600 0.059 0.000 2.159 406 M HA -0.148 4.331 4.480 -0.001 0.000 0.263 406 M C 1.563 177.879 176.300 0.026 0.000 1.063 406 M CA 2.281 57.602 55.300 0.035 0.000 1.110 406 M CB -0.528 32.092 32.600 0.033 0.000 1.374 406 M HN 0.512 nan 8.290 nan 0.000 0.411 407 D N -0.414 120.005 120.400 0.032 0.000 2.104 407 D HA -0.180 4.460 4.640 -0.001 0.000 0.194 407 D C 1.737 178.053 176.300 0.028 0.000 0.994 407 D CA 1.363 55.379 54.000 0.026 0.000 0.830 407 D CB 0.094 40.911 40.800 0.028 0.000 0.959 407 D HN 0.184 nan 8.370 nan 0.000 0.452 408 K N 0.055 120.481 120.400 0.045 0.000 2.167 408 K HA 0.100 4.419 4.320 -0.001 0.000 0.203 408 K C 2.053 178.663 176.600 0.017 0.000 1.052 408 K CA 0.807 57.124 56.287 0.051 0.000 0.956 408 K CB -0.367 32.195 32.500 0.103 0.000 0.735 408 K HN 0.202 nan 8.250 nan 0.000 0.451 409 A N 1.698 124.521 122.820 0.006 0.000 1.902 409 A HA -0.121 4.199 4.320 -0.001 0.000 0.217 409 A C 2.427 179.994 177.584 -0.028 0.000 1.181 409 A CA 2.077 54.097 52.037 -0.028 0.000 0.623 409 A CB -0.618 18.362 19.000 -0.033 0.000 0.818 409 A HN 0.277 nan 8.150 nan 0.000 0.443 410 A N 0.130 122.942 122.820 -0.014 0.000 1.883 410 A HA -0.244 4.076 4.320 -0.001 0.000 0.217 410 A C 1.808 179.380 177.584 -0.019 0.000 1.186 410 A CA 2.099 54.126 52.037 -0.017 0.000 0.624 410 A CB -0.740 18.255 19.000 -0.009 0.000 0.822 410 A HN 0.467 nan 8.150 nan 0.000 0.444 411 D N -0.089 120.305 120.400 -0.011 0.000 2.104 411 D HA -0.072 4.567 4.640 -0.001 0.000 0.194 411 D C 2.277 178.561 176.300 -0.026 0.000 0.994 411 D CA 1.619 55.612 54.000 -0.012 0.000 0.830 411 D CB -0.521 40.280 40.800 0.003 0.000 0.959 411 D HN 0.426 nan 8.370 nan 0.000 0.452 412 A N 1.011 123.810 122.820 -0.036 0.000 1.883 412 A HA -0.210 4.110 4.320 -0.001 0.000 0.217 412 A C 2.193 179.743 177.584 -0.055 0.000 1.186 412 A CA 1.511 53.514 52.037 -0.057 0.000 0.624 412 A CB -0.459 18.489 19.000 -0.086 0.000 0.822 412 A HN 0.142 nan 8.150 nan 0.000 0.444 413 R N -1.060 119.410 120.500 -0.051 0.000 2.090 413 R HA -0.057 4.282 4.340 -0.001 0.000 0.228 413 R C 2.264 178.537 176.300 -0.044 0.000 1.110 413 R CA 1.646 57.717 56.100 -0.048 0.000 0.973 413 R CB -0.668 29.603 30.300 -0.048 0.000 0.869 413 R HN 0.572 nan 8.270 nan 0.000 0.440 414 T N 1.308 115.839 114.554 -0.039 0.000 2.674 414 T HA -0.125 4.225 4.350 -0.001 0.000 0.265 414 T C 1.656 176.336 174.700 -0.034 0.000 1.039 414 T CA 1.204 63.283 62.100 -0.035 0.000 1.150 414 T CB -0.077 68.774 68.868 -0.028 0.000 0.864 414 T HN 0.247 nan 8.240 nan 0.000 0.427 415 K N 0.771 121.150 120.400 -0.034 0.000 2.044 415 K HA -0.064 4.255 4.320 -0.001 0.000 0.210 415 K C 2.272 178.849 176.600 -0.038 0.000 1.049 415 K CA 1.231 57.497 56.287 -0.034 0.000 0.927 415 K CB -0.481 31.998 32.500 -0.036 0.000 0.713 415 K HN 0.259 nan 8.250 nan 0.000 0.443 416 L N 0.304 121.501 121.223 -0.043 0.000 2.083 416 L HA -0.194 4.145 4.340 -0.001 0.000 0.209 416 L C 2.542 179.385 176.870 -0.045 0.000 1.083 416 L CA 1.099 55.913 54.840 -0.043 0.000 0.752 416 L CB -0.475 41.558 42.059 -0.042 0.000 0.899 416 L HN 0.237 nan 8.230 nan 0.000 0.433 417 A N -0.134 122.659 122.820 -0.046 0.000 1.933 417 A HA -0.207 4.113 4.320 -0.001 0.000 0.218 417 A C 2.388 179.944 177.584 -0.048 0.000 1.175 417 A CA 1.482 53.488 52.037 -0.052 0.000 0.628 417 A CB -0.431 18.539 19.000 -0.050 0.000 0.814 417 A HN 0.322 nan 8.150 nan 0.000 0.444 418 R N -1.368 119.108 120.500 -0.040 0.000 2.073 418 R HA -0.049 4.290 4.340 -0.001 0.000 0.229 418 R C 2.127 178.406 176.300 -0.035 0.000 1.120 418 R CA 1.271 57.351 56.100 -0.034 0.000 0.967 418 R CB -0.548 29.735 30.300 -0.029 0.000 0.862 418 R HN 0.484 nan 8.270 nan 0.000 0.436 419 L N 1.325 122.527 121.223 -0.036 0.000 2.017 419 L HA -0.150 4.190 4.340 -0.001 0.000 0.208 419 L C 2.020 178.867 176.870 -0.038 0.000 1.073 419 L CA 1.639 56.458 54.840 -0.035 0.000 0.745 419 L CB -0.495 41.544 42.059 -0.035 0.000 0.894 419 L HN 0.108 nan 8.230 nan 0.000 0.432 420 L N -0.614 120.580 121.223 -0.048 0.000 2.042 420 L HA -0.218 4.121 4.340 -0.001 0.000 0.210 420 L C 2.655 179.487 176.870 -0.064 0.000 1.076 420 L CA 1.325 56.128 54.840 -0.062 0.000 0.749 420 L CB -0.894 41.111 42.059 -0.089 0.000 0.893 420 L HN 0.392 nan 8.230 nan 0.000 0.432 421 A N -0.037 122.748 122.820 -0.058 0.000 1.940 421 A HA -0.245 4.075 4.320 -0.001 0.000 0.219 421 A C 2.444 180.009 177.584 -0.033 0.000 1.176 421 A CA 2.290 54.299 52.037 -0.047 0.000 0.631 421 A CB -1.071 17.905 19.000 -0.039 0.000 0.814 421 A HN 0.540 nan 8.150 nan 0.000 0.446 422 T N -2.571 111.965 114.554 -0.029 0.000 2.915 422 T HA -0.062 4.287 4.350 -0.001 0.000 0.269 422 T C 1.313 176.002 174.700 -0.019 0.000 1.071 422 T CA 1.366 63.453 62.100 -0.022 0.000 1.132 422 T CB -0.183 68.673 68.868 -0.020 0.000 0.878 422 T HN 0.294 nan 8.240 nan 0.000 0.479 423 K N 1.163 121.549 120.400 -0.023 0.000 2.476 423 K HA 0.321 4.640 4.320 -0.001 0.000 0.196 423 K C 1.570 178.160 176.600 -0.015 0.000 1.025 423 K CA 0.507 56.783 56.287 -0.018 0.000 1.138 423 K CB -0.207 32.281 32.500 -0.019 0.000 0.860 423 K HN 0.615 nan 8.250 nan 0.000 0.515 424 G N 1.674 110.463 108.800 -0.018 0.000 2.143 424 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.249 424 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.249 424 G C 0.072 174.962 174.900 -0.016 0.000 0.981 424 G CA -0.116 44.978 45.100 -0.010 0.000 0.665 424 G HN 0.332 nan 8.290 nan 0.000 0.528 425 I N 1.688 122.222 120.570 -0.060 0.000 2.312 425 I HA 0.440 4.610 4.170 -0.001 0.000 0.290 425 I C 1.302 177.313 176.117 -0.178 0.000 1.008 425 I CA 0.204 61.413 61.300 -0.153 0.000 1.226 425 I CB 1.712 39.575 38.000 -0.229 0.000 1.371 425 I HN 0.198 nan 8.210 nan 0.000 0.468 426 T N 0.633 115.101 114.554 -0.143 0.000 3.091 426 T HA 0.177 4.527 4.350 -0.001 0.000 0.277 426 T C 0.423 175.092 174.700 -0.052 0.000 0.996 426 T CA -0.291 61.761 62.100 -0.081 0.000 0.897 426 T CB -0.323 68.538 68.868 -0.012 0.000 1.109 426 T HN 0.584 nan 8.240 nan 0.000 0.534 427 H N -0.015 119.049 119.070 -0.009 0.000 2.544 427 H HA 0.557 5.112 4.556 -0.001 0.000 0.342 427 H C -0.352 174.969 175.328 -0.011 0.000 1.185 427 H CA -0.722 55.319 56.048 -0.011 0.000 1.264 427 H CB 1.302 31.059 29.762 -0.009 0.000 1.607 427 H HN 0.293 nan 8.280 nan 0.000 0.550 428 E N 1.405 121.683 120.200 0.129 0.000 2.415 428 E HA 0.029 4.378 4.350 -0.001 0.000 0.263 428 E C -0.133 176.561 176.600 0.157 0.000 0.995 428 E CA -0.591 55.852 56.400 0.073 0.000 0.915 428 E CB 0.406 30.131 29.700 0.041 0.000 0.951 428 E HN 0.335 nan 8.360 nan 0.000 0.449 429 I N 4.938 125.558 120.570 0.085 0.000 2.452 429 I HA 0.014 4.183 4.170 -0.001 0.000 0.287 429 I C 0.517 176.698 176.117 0.107 0.000 1.079 429 I CA 0.052 61.420 61.300 0.114 0.000 1.387 429 I CB 0.548 38.603 38.000 0.093 0.000 1.404 429 I HN 0.585 nan 8.210 nan 0.000 0.522 430 Q N 4.946 124.788 119.800 0.071 0.000 2.259 430 Q HA 0.431 4.771 4.340 -0.001 0.000 0.249 430 Q C -0.322 175.607 176.000 -0.117 0.000 0.914 430 Q CA -0.654 55.149 55.803 0.000 0.000 0.904 430 Q CB 2.356 31.084 28.738 -0.017 0.000 1.213 430 Q HN 0.332 nan 8.270 nan 0.000 0.428 431 I N 3.802 124.250 120.570 -0.203 0.000 2.437 431 I HA 0.319 4.488 4.170 -0.001 0.000 0.298 431 I C -1.672 174.190 176.117 -0.425 0.000 0.984 431 I CA -2.670 58.332 61.300 -0.496 0.000 1.214 431 I CB 0.466 38.224 38.000 -0.403 0.000 1.365 431 I HN 0.413 nan 8.210 nan 0.000 0.469 432 P HA 0.082 nan 4.420 nan 0.000 0.272 432 P C -0.482 176.694 177.300 -0.207 0.000 1.240 432 P CA -0.413 62.508 63.100 -0.298 0.000 0.791 432 P CB 0.611 32.159 31.700 -0.253 0.000 0.978 433 D N 1.102 121.432 120.400 -0.116 0.000 2.426 433 D HA -0.005 4.635 4.640 -0.001 0.000 0.261 433 D C 0.511 176.779 176.300 -0.054 0.000 1.245 433 D CA 0.096 54.051 54.000 -0.074 0.000 0.917 433 D CB -0.309 40.463 40.800 -0.046 0.000 1.123 433 D HN 0.340 nan 8.370 nan 0.000 0.508 434 I N 0.830 121.370 120.570 -0.050 0.000 3.569 434 I HA 0.169 4.339 4.170 -0.001 0.000 0.334 434 I C 1.140 177.250 176.117 -0.012 0.000 1.570 434 I CA -0.538 60.752 61.300 -0.016 0.000 1.082 434 I CB 0.275 38.276 38.000 0.001 0.000 1.323 434 I HN 0.132 nan 8.210 nan 0.000 0.489 435 S N -0.081 115.610 115.700 -0.015 0.000 2.453 435 S HA 0.024 4.493 4.470 -0.001 0.000 0.231 435 S C 1.103 175.703 174.600 0.001 0.000 1.005 435 S CA 0.805 58.999 58.200 -0.010 0.000 0.949 435 S CB -0.714 62.478 63.200 -0.013 0.000 0.774 435 S HN 0.707 nan 8.310 nan 0.000 0.510 436 T N -1.975 112.583 114.554 0.006 0.000 2.907 436 T HA 0.494 4.844 4.350 -0.001 0.000 0.290 436 T C 0.447 175.161 174.700 0.024 0.000 1.066 436 T CA -0.893 61.216 62.100 0.014 0.000 1.012 436 T CB 2.042 70.918 68.868 0.012 0.000 1.184 436 T HN 0.030 nan 8.240 nan 0.000 0.522 437 K N 0.296 120.716 120.400 0.032 0.000 2.032 437 K HA -0.198 4.121 4.320 -0.001 0.000 0.209 437 K C 1.663 178.287 176.600 0.040 0.000 1.048 437 K CA 2.018 58.332 56.287 0.045 0.000 0.927 437 K CB -0.242 32.290 32.500 0.053 0.000 0.712 437 K HN 0.641 nan 8.250 nan 0.000 0.441 438 E N 0.897 121.116 120.200 0.031 0.000 2.051 438 E HA -0.141 4.208 4.350 -0.001 0.000 0.192 438 E C 1.927 178.543 176.600 0.026 0.000 0.991 438 E CA 1.521 57.937 56.400 0.026 0.000 0.799 438 E CB -0.014 29.697 29.700 0.019 0.000 0.748 438 E HN 0.300 nan 8.360 nan 0.000 0.449 439 K N 0.143 120.556 120.400 0.021 0.000 2.057 439 K HA -0.064 4.256 4.320 -0.001 0.000 0.207 439 K C 2.108 178.727 176.600 0.031 0.000 1.049 439 K CA 1.240 57.538 56.287 0.019 0.000 0.931 439 K CB -0.188 32.317 32.500 0.007 0.000 0.714 439 K HN 0.134 nan 8.250 nan 0.000 0.440 440 A N 1.227 124.070 122.820 0.038 0.000 1.898 440 A HA -0.212 4.107 4.320 -0.001 0.000 0.216 440 A C 2.020 179.643 177.584 0.066 0.000 1.181 440 A CA 1.300 53.373 52.037 0.059 0.000 0.620 440 A CB -0.394 18.639 19.000 0.054 0.000 0.819 440 A HN 0.294 nan 8.150 nan 0.000 0.442 441 Q N -1.133 118.700 119.800 0.055 0.000 2.079 441 Q HA -0.194 4.146 4.340 -0.001 0.000 0.200 441 Q C 2.365 178.394 176.000 0.048 0.000 0.974 441 Q CA 1.280 57.115 55.803 0.053 0.000 0.840 441 Q CB -0.198 28.569 28.738 0.047 0.000 0.898 441 Q HN 0.615 nan 8.270 nan 0.000 0.430 442 Q N 0.603 120.428 119.800 0.041 0.000 2.061 442 Q HA -0.169 4.171 4.340 -0.001 0.000 0.204 442 Q C 2.041 178.070 176.000 0.048 0.000 0.984 442 Q CA 1.861 57.686 55.803 0.037 0.000 0.846 442 Q CB -0.297 28.457 28.738 0.028 0.000 0.902 442 Q HN 0.393 nan 8.270 nan 0.000 0.421 443 A N 0.912 123.770 122.820 0.062 0.000 1.972 443 A HA -0.148 4.171 4.320 -0.001 0.000 0.219 443 A C 1.932 179.587 177.584 0.118 0.000 1.169 443 A CA 1.495 53.586 52.037 0.090 0.000 0.635 443 A CB -0.772 18.293 19.000 0.108 0.000 0.810 443 A HN 0.571 nan 8.150 nan 0.000 0.446 444 I N -4.959 115.668 120.570 0.096 0.000 3.793 444 I HA 0.483 4.653 4.170 -0.001 0.000 0.315 444 I C 1.134 177.284 176.117 0.055 0.000 1.275 444 I CA 0.654 61.998 61.300 0.075 0.000 1.214 444 I CB -0.018 38.014 38.000 0.052 0.000 1.018 444 I HN 0.319 nan 8.210 nan 0.000 0.439 445 G N 1.659 110.490 108.800 0.051 0.000 2.159 445 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.227 445 G HA3 -0.201 3.759 3.960 -0.001 0.000 0.227 445 G C -0.010 174.908 174.900 0.031 0.000 0.986 445 G CA -0.142 44.981 45.100 0.039 0.000 0.651 445 G HN 0.355 nan 8.290 nan 0.000 0.523 446 L N 1.009 122.251 121.223 0.031 0.000 2.367 446 L HA 0.330 4.669 4.340 -0.001 0.000 0.275 446 L C 0.560 177.441 176.870 0.018 0.000 1.129 446 L CA -0.697 54.157 54.840 0.022 0.000 0.839 446 L CB 0.882 42.956 42.059 0.024 0.000 1.133 446 L HN 0.155 nan 8.230 nan 0.000 0.453 447 N N 4.186 122.893 118.700 0.011 0.000 2.767 447 N HA 0.106 4.845 4.740 -0.001 0.000 0.238 447 N C 0.659 176.172 175.510 0.005 0.000 1.083 447 N CA -0.296 52.759 53.050 0.009 0.000 0.964 447 N CB 0.734 39.225 38.487 0.007 0.000 1.252 447 N HN 0.534 nan 8.380 nan 0.000 0.512 448 M N 0.538 120.142 119.600 0.008 0.000 2.296 448 M HA -0.061 4.418 4.480 -0.001 0.000 0.265 448 M C 1.673 177.975 176.300 0.003 0.000 1.064 448 M CA 0.870 56.172 55.300 0.005 0.000 1.109 448 M CB -0.629 31.977 32.600 0.010 0.000 1.396 448 M HN 0.607 nan 8.290 nan 0.000 0.430 449 E N 0.355 120.559 120.200 0.005 0.000 2.038 449 E HA -0.256 4.093 4.350 -0.001 0.000 0.195 449 E C 2.068 178.670 176.600 0.004 0.000 1.000 449 E CA 1.408 57.812 56.400 0.005 0.000 0.803 449 E CB -0.014 29.689 29.700 0.006 0.000 0.750 449 E HN 0.550 nan 8.360 nan 0.000 0.448 450 Q N 0.347 120.149 119.800 0.003 0.000 2.050 450 Q HA -0.183 4.156 4.340 -0.001 0.000 0.202 450 Q C 2.367 178.365 176.000 -0.004 0.000 0.980 450 Q CA 1.530 57.334 55.803 0.001 0.000 0.840 450 Q CB -0.121 28.617 28.738 0.001 0.000 0.898 450 Q HN 0.368 nan 8.270 nan 0.000 0.424 451 I N 0.719 121.283 120.570 -0.010 0.000 2.118 451 I HA -0.347 3.822 4.170 -0.001 0.000 0.241 451 I C 2.353 178.458 176.117 -0.020 0.000 1.070 451 I CA 1.622 62.909 61.300 -0.022 0.000 1.327 451 I CB -0.169 37.815 38.000 -0.027 0.000 1.034 451 I HN 0.165 nan 8.210 nan 0.000 0.405 452 K N 0.481 120.875 120.400 -0.010 0.000 2.103 452 K HA -0.051 4.269 4.320 -0.001 0.000 0.204 452 K C 2.243 178.847 176.600 0.007 0.000 1.052 452 K CA 1.248 57.533 56.287 -0.003 0.000 0.945 452 K CB -0.222 32.279 32.500 0.001 0.000 0.722 452 K HN 0.307 nan 8.250 nan 0.000 0.443 453 A N 1.828 124.653 122.820 0.008 0.000 1.902 453 A HA -0.206 4.113 4.320 -0.001 0.000 0.217 453 A C 1.891 179.488 177.584 0.022 0.000 1.181 453 A CA 1.477 53.523 52.037 0.014 0.000 0.623 453 A CB -0.367 18.640 19.000 0.011 0.000 0.818 453 A HN 0.279 nan 8.150 nan 0.000 0.443 454 E N -0.605 119.605 120.200 0.017 0.000 2.077 454 E HA -0.226 4.123 4.350 -0.001 0.000 0.193 454 E C 2.077 178.706 176.600 0.049 0.000 0.989 454 E CA 1.466 57.882 56.400 0.025 0.000 0.800 454 E CB -0.100 29.602 29.700 0.003 0.000 0.746 454 E HN 0.524 nan 8.360 nan 0.000 0.452 455 K N 0.817 121.234 120.400 0.027 0.000 2.025 455 K HA -0.149 4.171 4.320 -0.001 0.000 0.207 455 K C 2.164 178.838 176.600 0.124 0.000 1.049 455 K CA 1.189 57.507 56.287 0.053 0.000 0.933 455 K CB 0.052 32.552 32.500 0.001 0.000 0.714 455 K HN -0.093 nan 8.250 nan 0.000 0.438 456 Q N 0.738 120.582 119.800 0.073 0.000 2.135 456 Q HA -0.172 4.167 4.340 -0.001 0.000 0.204 456 Q C 1.744 177.782 176.000 0.062 0.000 0.981 456 Q CA 1.809 57.649 55.803 0.063 0.000 0.856 456 Q CB -0.561 28.198 28.738 0.035 0.000 0.902 456 Q HN 0.474 nan 8.270 nan 0.000 0.425 457 D N -0.487 119.953 120.400 0.067 0.000 2.117 457 D HA -0.144 4.495 4.640 -0.001 0.000 0.198 457 D C 1.615 177.950 176.300 0.058 0.000 0.982 457 D CA 0.584 54.614 54.000 0.050 0.000 0.828 457 D CB -0.208 40.620 40.800 0.046 0.000 0.967 457 D HN 0.184 nan 8.370 nan 0.000 0.464 458 F N 0.795 120.716 119.950 -0.048 0.000 2.095 458 F HA -0.149 4.378 4.527 -0.001 0.000 0.298 458 F C 2.027 177.763 175.800 -0.106 0.000 1.104 458 F CA 1.478 59.428 58.000 -0.083 0.000 1.232 458 F CB -0.282 38.688 39.000 -0.049 0.000 0.987 458 F HN -0.008 nan 8.300 nan 0.000 0.475 459 I N 0.276 120.882 120.570 0.060 0.000 2.226 459 I HA -0.313 3.856 4.170 -0.001 0.000 0.245 459 I C 2.433 178.477 176.117 -0.122 0.000 1.100 459 I CA 1.279 62.554 61.300 -0.042 0.000 1.374 459 I CB -0.557 37.492 38.000 0.081 0.000 1.057 459 I HN 0.057 nan 8.210 nan 0.000 0.413 460 K N 0.169 120.525 120.400 -0.073 0.000 2.032 460 K HA -0.191 4.128 4.320 -0.001 0.000 0.209 460 K C 2.169 178.697 176.600 -0.119 0.000 1.048 460 K CA 2.297 58.542 56.287 -0.071 0.000 0.927 460 K CB -0.432 32.047 32.500 -0.036 0.000 0.712 460 K HN 0.523 nan 8.250 nan 0.000 0.441 461 T N -2.716 111.734 114.554 -0.174 0.000 3.026 461 T HA 0.070 4.419 4.350 -0.001 0.000 0.245 461 T C 2.116 176.631 174.700 -0.309 0.000 1.004 461 T CA 0.162 62.151 62.100 -0.185 0.000 1.069 461 T CB -0.181 68.616 68.868 -0.118 0.000 1.005 461 T HN -0.121 nan 8.240 nan 0.000 0.472 462 V N 2.374 121.961 119.914 -0.545 0.000 2.346 462 V HA -0.004 4.116 4.120 -0.001 0.000 0.244 462 V C 2.718 178.245 176.094 -0.944 0.000 1.037 462 V CA 1.032 62.821 62.300 -0.851 0.000 1.029 462 V CB -0.596 30.430 31.823 -1.328 0.000 0.663 462 V HN 0.383 nan 8.190 nan 0.000 0.454 463 I N 0.480 120.532 120.570 -0.863 0.000 2.118 463 I HA -0.161 4.008 4.170 -0.001 0.000 0.241 463 I C 0.157 176.178 176.117 -0.161 0.000 1.070 463 I CA 1.846 62.881 61.300 -0.442 0.000 1.327 463 I CB -2.925 34.953 38.000 -0.203 0.000 1.034 463 I HN 0.330 nan 8.210 nan 0.000 0.405 464 P HA -0.168 nan 4.420 nan 0.000 0.216 464 P C 1.820 179.099 177.300 -0.035 0.000 1.150 464 P CA 1.449 64.513 63.100 -0.060 0.000 0.837 464 P CB -0.115 31.546 31.700 -0.066 0.000 0.786 465 Q N -1.883 117.863 119.800 -0.090 0.000 2.050 465 Q HA -0.183 4.156 4.340 -0.001 0.000 0.202 465 Q C 2.074 178.149 176.000 0.125 0.000 0.980 465 Q CA 1.288 57.081 55.803 -0.018 0.000 0.840 465 Q CB -0.564 28.133 28.738 -0.068 0.000 0.898 465 Q HN 0.289 nan 8.270 nan 0.000 0.424 466 W N 1.528 122.778 121.300 -0.083 0.000 2.318 466 W HA -0.179 4.480 4.660 -0.001 0.000 0.313 466 W C 1.923 178.401 176.519 -0.068 0.000 1.221 466 W CA 1.130 58.426 57.345 -0.082 0.000 1.266 466 W CB -0.769 28.637 29.460 -0.091 0.000 1.150 466 W HN 0.293 nan 8.180 nan 0.000 0.496 467 E N -0.514 119.796 120.200 0.184 0.000 2.072 467 E HA -0.191 4.158 4.350 -0.001 0.000 0.191 467 E C 2.014 178.646 176.600 0.053 0.000 0.985 467 E CA 1.091 57.547 56.400 0.094 0.000 0.801 467 E CB -0.428 29.319 29.700 0.079 0.000 0.750 467 E HN 0.257 nan 8.360 nan 0.000 0.452 468 E N 1.211 121.440 120.200 0.048 0.000 2.038 468 E HA -0.286 4.063 4.350 -0.001 0.000 0.195 468 E C 2.170 178.784 176.600 0.024 0.000 1.000 468 E CA 1.315 57.732 56.400 0.028 0.000 0.803 468 E CB -0.012 29.700 29.700 0.020 0.000 0.750 468 E HN 0.242 nan 8.360 nan 0.000 0.448 469 Q N -0.423 119.400 119.800 0.038 0.000 2.096 469 Q HA -0.179 4.161 4.340 -0.001 0.000 0.204 469 Q C 2.005 177.999 176.000 -0.010 0.000 0.982 469 Q CA 1.572 57.387 55.803 0.020 0.000 0.850 469 Q CB -0.107 28.656 28.738 0.041 0.000 0.901 469 Q HN 0.312 nan 8.270 nan 0.000 0.422 470 A N 0.661 123.473 122.820 -0.013 0.000 1.929 470 A HA -0.149 4.170 4.320 -0.001 0.000 0.216 470 A C 1.960 179.526 177.584 -0.030 0.000 1.176 470 A CA 1.083 53.093 52.037 -0.043 0.000 0.628 470 A CB -0.343 18.625 19.000 -0.054 0.000 0.816 470 A HN 0.291 nan 8.150 nan 0.000 0.444 471 R N -0.431 120.062 120.500 -0.011 0.000 2.081 471 R HA -0.136 4.204 4.340 -0.001 0.000 0.235 471 R C 2.119 178.411 176.300 -0.015 0.000 1.131 471 R CA 1.693 57.787 56.100 -0.010 0.000 0.960 471 R CB -0.281 30.020 30.300 0.001 0.000 0.856 471 R HN 0.318 nan 8.270 nan 0.000 0.436 472 K N 0.535 120.927 120.400 -0.012 0.000 2.097 472 K HA -0.060 4.259 4.320 -0.001 0.000 0.206 472 K C 1.467 178.053 176.600 -0.023 0.000 1.049 472 K CA 1.163 57.441 56.287 -0.015 0.000 0.933 472 K CB -0.049 32.446 32.500 -0.010 0.000 0.717 472 K HN 0.128 nan 8.250 nan 0.000 0.442 473 N N -0.451 118.230 118.700 -0.031 0.000 2.461 473 N HA 0.023 4.763 4.740 -0.001 0.000 0.188 473 N C 0.532 176.016 175.510 -0.043 0.000 1.134 473 N CA 1.014 54.040 53.050 -0.040 0.000 0.878 473 N CB 0.933 39.389 38.487 -0.052 0.000 0.972 473 N HN 0.360 nan 8.380 nan 0.000 0.456 474 G N 0.815 109.592 108.800 -0.037 0.000 2.148 474 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.254 474 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.254 474 G C 0.823 175.696 174.900 -0.044 0.000 0.981 474 G CA 0.192 45.269 45.100 -0.038 0.000 0.670 474 G HN 0.368 nan 8.290 nan 0.000 0.528 475 L N -1.391 119.802 121.223 -0.050 0.000 2.418 475 L HA 0.488 4.827 4.340 -0.001 0.000 0.218 475 L C 1.137 177.981 176.870 -0.043 0.000 1.125 475 L CA 0.557 55.362 54.840 -0.059 0.000 0.835 475 L CB 0.055 42.062 42.059 -0.085 0.000 0.953 475 L HN 0.362 nan 8.230 nan 0.000 0.454 476 L N -2.436 118.770 121.223 -0.029 0.000 2.359 476 L HA 0.497 4.837 4.340 -0.001 0.000 0.256 476 L C -0.050 176.818 176.870 -0.002 0.000 1.026 476 L CA -0.233 54.602 54.840 -0.009 0.000 0.828 476 L CB 2.241 44.298 42.059 -0.002 0.000 1.406 476 L HN -0.255 nan 8.230 nan 0.000 0.413 477 S N 0.000 115.707 115.700 0.012 0.000 2.498 477 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 477 S CA 0.000 58.206 58.200 0.010 0.000 1.107 477 S CB 0.000 63.214 63.200 0.023 0.000 0.593 477 S HN 0.000 nan 8.310 nan 0.000 0.517