REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2rdz_1_D DATA FIRST_RESID 37 DATA SEQUENCE TVEAKNETFA PQHPDQYLSW KATSEQSERV DALAEDPRLV ILWAGYPFSR DATA SEQUENCE DYNKPRGHAF AVTDVRETLR TGAPKNAEDG PLPMACWSCK SPDVARLIQK DATA SEQUENCE DGEDGYFHGK WARGGPEIVN NLGCADCHNT ASPEFAKGKP ELTLSRPYAA DATA SEQUENCE RAMEAIGKPF EKAGRFDQQS MVCGQCHVEY YFDGKNKAVK FPWDDGMKVE DATA SEQUENCE NMEQYYDKIA FSDWTNSLSK TPMLKAQHPE YETWTAGIHG KNNVTCIDCH DATA SEQUENCE MPKVQNAEGK LYTDHKIGNP FDNFAQTCAN CHTQDKAALQ KVVAERKQSI DATA SEQUENCE NDLKIKVEDQ LVHAHFEAKA ALDAGATEAE MKPIQDDIRH AQWRWDLAIA DATA SEQUENCE SHGIHMHAPE EGLRMLGTAM DKAADARTKL ARLLATKGIT HEIQIPDIST DATA SEQUENCE KEKAQQAIGL NMEQIKAEKQ DFIKTVIPQW EEQARKNGLL S VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 37 T HA 0.000 nan 4.350 nan 0.000 0.228 37 T C 0.000 174.678 174.700 -0.036 0.000 1.109 37 T CA 0.000 62.077 62.100 -0.038 0.000 1.349 37 T CB 0.000 68.845 68.868 -0.038 0.000 0.612 38 V N 2.760 122.641 119.914 -0.055 0.000 2.529 38 V HA 0.518 4.637 4.120 -0.002 0.000 0.292 38 V C 0.358 176.440 176.094 -0.021 0.000 1.028 38 V CA 0.227 62.495 62.300 -0.055 0.000 1.074 38 V CB 0.894 32.663 31.823 -0.089 0.000 0.958 38 V HN 0.513 nan 8.190 nan 0.000 0.481 39 E N 4.338 124.560 120.200 0.037 0.000 2.063 39 E HA 0.558 4.907 4.350 -0.002 0.000 0.265 39 E C 0.490 177.149 176.600 0.099 0.000 0.919 39 E CA -0.031 56.413 56.400 0.074 0.000 0.756 39 E CB 1.119 30.912 29.700 0.155 0.000 1.120 39 E HN 0.677 nan 8.360 nan 0.000 0.414 40 A N 5.054 127.888 122.820 0.024 0.000 2.178 40 A HA 0.064 4.383 4.320 -0.002 0.000 0.211 40 A C 0.439 178.052 177.584 0.049 0.000 1.157 40 A CA 0.189 52.239 52.037 0.021 0.000 0.780 40 A CB -0.027 18.957 19.000 -0.027 0.000 0.828 40 A HN 0.408 nan 8.150 nan 0.000 0.476 41 K N 1.765 122.183 120.400 0.030 0.000 2.219 41 K HA 0.165 4.484 4.320 -0.002 0.000 0.280 41 K C -0.085 176.540 176.600 0.043 0.000 1.104 41 K CA -0.427 55.873 56.287 0.022 0.000 0.925 41 K CB 0.353 32.833 32.500 -0.033 0.000 1.261 41 K HN 0.274 nan 8.250 nan 0.000 0.445 42 N N 2.567 121.338 118.700 0.119 0.000 2.205 42 N HA -0.177 4.562 4.740 -0.002 0.000 0.186 42 N C 0.806 176.442 175.510 0.211 0.000 1.015 42 N CA 1.361 54.499 53.050 0.147 0.000 0.862 42 N CB 0.211 38.630 38.487 -0.114 0.000 0.986 42 N HN 0.494 nan 8.380 nan 0.000 0.429 43 E N 0.343 120.636 120.200 0.156 0.000 2.171 43 E HA -0.130 4.219 4.350 -0.002 0.000 0.197 43 E C 1.820 178.281 176.600 -0.231 0.000 0.997 43 E CA 1.125 57.499 56.400 -0.043 0.000 0.810 43 E CB -0.675 29.018 29.700 -0.012 0.000 0.738 43 E HN 0.306 nan 8.360 nan 0.000 0.467 44 T N 0.295 114.676 114.554 -0.287 0.000 2.721 44 T HA -0.188 4.161 4.350 -0.002 0.000 0.268 44 T C 1.017 175.377 174.700 -0.566 0.000 1.038 44 T CA 1.380 63.168 62.100 -0.520 0.000 1.145 44 T CB -0.340 68.027 68.868 -0.835 0.000 0.858 44 T HN 0.167 nan 8.240 nan 0.000 0.459 45 F N 0.592 120.492 119.950 -0.083 0.000 2.776 45 F HA 0.476 5.002 4.527 -0.002 0.000 0.300 45 F C 2.193 177.908 175.800 -0.142 0.000 1.116 45 F CA -0.404 57.588 58.000 -0.012 0.000 1.375 45 F CB -0.656 38.434 39.000 0.150 0.000 1.109 45 F HN 0.091 nan 8.300 nan 0.000 0.585 46 A N 1.226 123.858 122.820 -0.313 0.000 1.877 46 A HA -0.111 4.208 4.320 -0.002 0.000 0.216 46 A C -0.093 177.324 177.584 -0.279 0.000 1.186 46 A CA 1.583 53.255 52.037 -0.608 0.000 0.620 46 A CB -1.862 16.431 19.000 -1.178 0.000 0.822 46 A HN 0.205 nan 8.150 nan 0.000 0.443 47 P HA -0.116 nan 4.420 nan 0.000 0.219 47 P C 1.541 178.717 177.300 -0.206 0.000 1.150 47 P CA 1.534 64.522 63.100 -0.187 0.000 0.814 47 P CB 0.039 31.636 31.700 -0.171 0.000 0.787 48 Q N -0.920 118.717 119.800 -0.271 0.000 2.269 48 Q HA -0.070 4.269 4.340 -0.002 0.000 0.201 48 Q C 0.142 175.732 176.000 -0.683 0.000 0.946 48 Q CA 1.207 56.714 55.803 -0.493 0.000 0.877 48 Q CB -0.179 28.186 28.738 -0.621 0.000 0.963 48 Q HN 0.349 nan 8.270 nan 0.000 0.472 49 H N -0.630 118.377 119.070 -0.106 0.000 2.439 49 H HA 0.211 4.766 4.556 -0.002 0.000 0.230 49 H C -2.023 173.258 175.328 -0.078 0.000 1.420 49 H CA -1.748 54.218 56.048 -0.137 0.000 1.305 49 H CB 1.059 30.701 29.762 -0.202 0.000 1.667 49 H HN 0.218 nan 8.280 nan 0.000 0.515 50 P HA -0.201 nan 4.420 nan 0.000 0.215 50 P C 0.772 178.059 177.300 -0.021 0.000 1.153 50 P CA 1.310 64.410 63.100 0.001 0.000 0.853 50 P CB 0.649 32.317 31.700 -0.054 0.000 0.788 51 D N -0.332 119.950 120.400 -0.196 0.000 2.117 51 D HA -0.130 4.509 4.640 -0.002 0.000 0.198 51 D C 2.180 178.306 176.300 -0.290 0.000 0.982 51 D CA 1.180 54.881 54.000 -0.498 0.000 0.828 51 D CB -0.420 39.690 40.800 -1.151 0.000 0.967 51 D HN 0.190 nan 8.370 nan 0.000 0.464 52 Q N -0.400 119.305 119.800 -0.158 0.000 2.083 52 Q HA -0.112 4.227 4.340 -0.002 0.000 0.198 52 Q C 1.991 177.972 176.000 -0.032 0.000 0.969 52 Q CA 0.798 56.483 55.803 -0.196 0.000 0.838 52 Q CB -0.517 27.924 28.738 -0.494 0.000 0.900 52 Q HN 0.412 nan 8.270 nan 0.000 0.436 53 Y N 0.634 120.917 120.300 -0.027 0.000 2.145 53 Y HA -0.214 4.335 4.550 -0.002 0.000 0.286 53 Y C 1.655 177.726 175.900 0.284 0.000 1.145 53 Y CA 1.485 59.662 58.100 0.129 0.000 1.148 53 Y CB -0.087 38.427 38.460 0.091 0.000 0.981 53 Y HN 0.039 nan 8.280 nan 0.000 0.507 54 L N -0.398 120.974 121.223 0.250 0.000 2.056 54 L HA -0.211 4.127 4.340 -0.002 0.000 0.207 54 L C 2.715 179.658 176.870 0.121 0.000 1.078 54 L CA 1.579 56.523 54.840 0.173 0.000 0.749 54 L CB -0.773 41.380 42.059 0.157 0.000 0.901 54 L HN 0.362 nan 8.230 nan 0.000 0.433 55 S N -1.053 114.756 115.700 0.182 0.000 2.383 55 S HA -0.253 4.216 4.470 -0.002 0.000 0.227 55 S C 1.677 176.410 174.600 0.222 0.000 1.026 55 S CA 0.708 59.044 58.200 0.226 0.000 0.981 55 S CB -0.997 62.418 63.200 0.359 0.000 0.818 55 S HN 0.588 nan 8.310 nan 0.000 0.472 56 W N 2.842 124.188 121.300 0.077 0.000 2.318 56 W HA -0.147 4.512 4.660 -0.002 0.000 0.313 56 W C 2.323 178.803 176.519 -0.064 0.000 1.221 56 W CA 1.904 59.280 57.345 0.051 0.000 1.266 56 W CB -0.345 29.119 29.460 0.006 0.000 1.150 56 W HN 0.288 nan 8.180 nan 0.000 0.496 57 K N 0.193 120.448 120.400 -0.242 0.000 2.209 57 K HA -0.123 4.196 4.320 -0.002 0.000 0.204 57 K C 2.024 178.416 176.600 -0.346 0.000 1.048 57 K CA 1.369 57.339 56.287 -0.528 0.000 0.940 57 K CB -0.467 31.861 32.500 -0.287 0.000 0.729 57 K HN 0.171 nan 8.250 nan 0.000 0.451 58 A N 0.691 123.415 122.820 -0.161 0.000 2.172 58 A HA -0.090 4.228 4.320 -0.002 0.000 0.216 58 A C 1.872 179.405 177.584 -0.086 0.000 1.154 58 A CA 1.633 53.625 52.037 -0.075 0.000 0.701 58 A CB -0.838 18.171 19.000 0.016 0.000 0.789 58 A HN 0.590 nan 8.150 nan 0.000 0.465 59 T N -1.589 112.865 114.554 -0.167 0.000 3.051 59 T HA -0.127 4.222 4.350 -0.002 0.000 0.269 59 T C 1.804 176.459 174.700 -0.075 0.000 1.127 59 T CA 1.515 63.546 62.100 -0.114 0.000 1.107 59 T CB -0.804 67.972 68.868 -0.153 0.000 0.898 59 T HN 0.699 nan 8.240 nan 0.000 0.517 60 S N 1.485 117.068 115.700 -0.195 0.000 2.469 60 S HA -0.126 4.343 4.470 -0.002 0.000 0.238 60 S C 1.756 176.460 174.600 0.173 0.000 0.998 60 S CA 0.932 59.027 58.200 -0.174 0.000 0.957 60 S CB -0.544 62.501 63.200 -0.258 0.000 0.764 60 S HN 0.729 nan 8.310 nan 0.000 0.514 61 E N 1.046 121.307 120.200 0.102 0.000 2.268 61 E HA -0.053 4.295 4.350 -0.002 0.000 0.195 61 E C 0.636 177.317 176.600 0.135 0.000 0.995 61 E CA 0.632 57.099 56.400 0.111 0.000 0.836 61 E CB -0.100 29.638 29.700 0.062 0.000 0.763 61 E HN 0.714 nan 8.360 nan 0.000 0.491 62 Q N 0.636 120.544 119.800 0.180 0.000 3.006 62 Q HA 0.091 4.430 4.340 -0.002 0.000 0.260 62 Q C 0.345 176.402 176.000 0.094 0.000 1.356 62 Q CA -0.209 55.667 55.803 0.123 0.000 1.070 62 Q CB 0.614 29.413 28.738 0.101 0.000 1.507 62 Q HN 0.086 nan 8.270 nan 0.000 0.568 63 S N -0.770 114.898 115.700 -0.054 0.000 2.559 63 S HA 0.030 4.499 4.470 -0.002 0.000 0.226 63 S C 0.475 174.863 174.600 -0.354 0.000 1.000 63 S CA -0.519 57.424 58.200 -0.428 0.000 0.948 63 S CB 0.287 63.328 63.200 -0.264 0.000 0.870 63 S HN 0.554 nan 8.310 nan 0.000 0.497 64 E N 2.605 122.696 120.200 -0.181 0.000 2.480 64 E HA -0.013 4.335 4.350 -0.002 0.000 0.258 64 E C 0.017 176.518 176.600 -0.164 0.000 0.984 64 E CA -0.170 56.146 56.400 -0.140 0.000 0.930 64 E CB 0.466 30.117 29.700 -0.082 0.000 0.936 64 E HN 0.407 nan 8.360 nan 0.000 0.466 65 R N 3.696 124.104 120.500 -0.153 0.000 2.297 65 R HA 0.319 4.657 4.340 -0.002 0.000 0.308 65 R C -1.448 174.789 176.300 -0.105 0.000 1.029 65 R CA -0.533 55.485 56.100 -0.137 0.000 0.929 65 R CB 1.028 31.255 30.300 -0.122 0.000 1.046 65 R HN 0.301 nan 8.270 nan 0.000 0.461 66 V N 4.502 124.348 119.914 -0.114 0.000 2.443 66 V HA 0.108 4.226 4.120 -0.002 0.000 0.293 66 V C -0.598 175.434 176.094 -0.103 0.000 1.021 66 V CA -0.892 61.350 62.300 -0.096 0.000 0.848 66 V CB 1.542 33.305 31.823 -0.100 0.000 0.998 66 V HN 0.781 nan 8.190 nan 0.000 0.424 67 D N 4.043 124.405 120.400 -0.063 0.000 2.344 67 D HA 0.314 4.953 4.640 -0.002 0.000 0.253 67 D C 0.975 177.268 176.300 -0.012 0.000 1.255 67 D CA 0.325 54.300 54.000 -0.041 0.000 0.894 67 D CB 1.935 42.728 40.800 -0.011 0.000 1.067 67 D HN 0.608 nan 8.370 nan 0.000 0.492 68 A N 4.602 127.404 122.820 -0.031 0.000 2.014 68 A HA -0.079 4.240 4.320 -0.002 0.000 0.218 68 A C 2.279 179.984 177.584 0.201 0.000 1.163 68 A CA 0.653 52.733 52.037 0.072 0.000 0.652 68 A CB -0.250 18.761 19.000 0.018 0.000 0.808 68 A HN 0.710 nan 8.150 nan 0.000 0.449 69 L N -0.940 120.417 121.223 0.223 0.000 2.093 69 L HA -0.142 4.197 4.340 -0.002 0.000 0.208 69 L C 3.078 180.020 176.870 0.121 0.000 1.085 69 L CA 0.987 55.957 54.840 0.216 0.000 0.755 69 L CB -0.636 41.558 42.059 0.224 0.000 0.904 69 L HN 0.424 nan 8.230 nan 0.000 0.435 70 A N -0.027 122.843 122.820 0.084 0.000 1.902 70 A HA -0.260 4.059 4.320 -0.002 0.000 0.217 70 A C 2.270 179.884 177.584 0.049 0.000 1.181 70 A CA 1.874 53.943 52.037 0.052 0.000 0.623 70 A CB -0.493 18.525 19.000 0.031 0.000 0.818 70 A HN 0.464 nan 8.150 nan 0.000 0.443 71 E N -0.796 119.437 120.200 0.056 0.000 2.072 71 E HA -0.187 4.162 4.350 -0.002 0.000 0.191 71 E C -0.304 176.334 176.600 0.064 0.000 0.985 71 E CA 1.194 57.626 56.400 0.053 0.000 0.801 71 E CB 0.092 29.826 29.700 0.057 0.000 0.750 71 E HN 0.415 nan 8.360 nan 0.000 0.452 72 D N -1.067 119.386 120.400 0.088 0.000 2.363 72 D HA 0.167 4.806 4.640 -0.002 0.000 0.258 72 D C -2.253 174.085 176.300 0.064 0.000 1.259 72 D CA -2.174 51.873 54.000 0.079 0.000 0.921 72 D CB 1.355 42.224 40.800 0.114 0.000 1.201 72 D HN -0.107 nan 8.370 nan 0.000 0.524 73 P HA -0.059 nan 4.420 nan 0.000 0.223 73 P C 1.189 178.488 177.300 -0.002 0.000 1.144 73 P CA 0.720 63.840 63.100 0.033 0.000 0.783 73 P CB 0.301 32.016 31.700 0.026 0.000 0.771 74 R N -0.459 120.019 120.500 -0.038 0.000 2.105 74 R HA -0.102 4.237 4.340 -0.002 0.000 0.239 74 R C 2.187 178.368 176.300 -0.198 0.000 1.135 74 R CA 1.124 57.161 56.100 -0.105 0.000 0.967 74 R CB -1.203 29.015 30.300 -0.137 0.000 0.861 74 R HN 0.264 nan 8.270 nan 0.000 0.442 75 L N 0.373 121.472 121.223 -0.207 0.000 2.081 75 L HA -0.214 4.125 4.340 -0.002 0.000 0.212 75 L C 2.365 179.085 176.870 -0.250 0.000 1.080 75 L CA 1.091 55.666 54.840 -0.442 0.000 0.754 75 L CB -0.651 41.232 42.059 -0.294 0.000 0.893 75 L HN 0.042 nan 8.230 nan 0.000 0.433 76 V N -0.154 119.749 119.914 -0.019 0.000 2.343 76 V HA -0.275 3.843 4.120 -0.002 0.000 0.247 76 V C 2.422 178.525 176.094 0.015 0.000 1.051 76 V CA 1.424 63.770 62.300 0.077 0.000 1.036 76 V CB -0.377 31.495 31.823 0.082 0.000 0.654 76 V HN 0.284 nan 8.190 nan 0.000 0.451 77 I N -0.182 120.349 120.570 -0.065 0.000 2.202 77 I HA -0.164 4.005 4.170 -0.002 0.000 0.242 77 I C 2.374 178.331 176.117 -0.267 0.000 1.091 77 I CA 1.610 62.828 61.300 -0.136 0.000 1.368 77 I CB -1.227 36.728 38.000 -0.075 0.000 1.058 77 I HN 0.260 nan 8.210 nan 0.000 0.410 78 L N -1.049 119.983 121.223 -0.318 0.000 2.079 78 L HA -0.190 4.149 4.340 -0.002 0.000 0.210 78 L C 1.723 178.589 176.870 -0.007 0.000 1.081 78 L CA 1.187 55.813 54.840 -0.356 0.000 0.752 78 L CB -0.582 41.111 42.059 -0.611 0.000 0.896 78 L HN 0.368 nan 8.230 nan 0.000 0.433 79 W N 0.660 122.006 121.300 0.077 0.000 3.223 79 W HA 0.415 5.074 4.660 -0.001 0.000 0.389 79 W C 0.784 177.334 176.519 0.053 0.000 1.118 79 W CA -1.334 56.059 57.345 0.079 0.000 1.902 79 W CB -0.956 28.490 29.460 -0.024 0.000 1.094 79 W HN -0.067 nan 8.180 nan 0.000 0.666 80 A N 0.473 123.438 122.820 0.242 0.000 2.548 80 A HA 0.422 4.741 4.320 -0.002 0.000 0.247 80 A C 1.507 179.269 177.584 0.296 0.000 1.067 80 A CA 1.501 53.631 52.037 0.155 0.000 0.757 80 A CB -0.268 18.728 19.000 -0.007 0.000 0.996 80 A HN 0.930 nan 8.150 nan 0.000 0.504 81 G N 0.355 109.266 108.800 0.186 0.000 2.175 81 G HA2 -0.239 3.719 3.960 -0.002 0.000 0.244 81 G HA3 -0.239 3.719 3.960 -0.002 0.000 0.244 81 G C -0.067 174.889 174.900 0.095 0.000 0.982 81 G CA 0.640 45.874 45.100 0.225 0.000 0.641 81 G HN 1.282 nan 8.290 nan 0.000 0.527 82 Y N 0.330 120.391 120.300 -0.399 0.000 2.485 82 Y HA 0.600 5.149 4.550 -0.002 0.000 0.345 82 Y C -1.837 173.872 175.900 -0.319 0.000 0.998 82 Y CA -2.062 55.640 58.100 -0.662 0.000 1.059 82 Y CB 2.165 39.682 38.460 -1.572 0.000 1.234 82 Y HN -0.068 nan 8.280 nan 0.000 0.461 83 P HA -0.135 nan 4.420 nan 0.000 0.221 83 P C 1.186 178.294 177.300 -0.320 0.000 1.145 83 P CA 1.486 64.328 63.100 -0.429 0.000 0.795 83 P CB 0.019 31.387 31.700 -0.555 0.000 0.775 84 F N 0.452 120.144 119.950 -0.430 0.000 2.333 84 F HA -0.157 4.369 4.527 -0.002 0.000 0.300 84 F C 2.327 178.162 175.800 0.060 0.000 1.083 84 F CA 1.704 59.519 58.000 -0.308 0.000 1.395 84 F CB -1.150 37.330 39.000 -0.867 0.000 1.056 84 F HN 0.018 nan 8.300 nan 0.000 0.529 85 S N -0.298 115.542 115.700 0.233 0.000 2.515 85 S HA -0.072 4.397 4.470 -0.002 0.000 0.231 85 S C 1.902 176.577 174.600 0.124 0.000 0.987 85 S CA 0.381 58.726 58.200 0.241 0.000 0.936 85 S CB -0.301 63.008 63.200 0.180 0.000 0.766 85 S HN 0.404 nan 8.310 nan 0.000 0.528 86 R N 0.675 121.195 120.500 0.033 0.000 2.090 86 R HA 0.296 4.635 4.340 -0.002 0.000 0.219 86 R C -0.347 175.955 176.300 0.002 0.000 1.100 86 R CA 0.935 57.030 56.100 -0.009 0.000 0.991 86 R CB 0.033 30.283 30.300 -0.082 0.000 0.893 86 R HN 0.349 nan 8.270 nan 0.000 0.443 87 D N -1.044 119.346 120.400 -0.016 0.000 2.861 87 D HA 0.142 4.780 4.640 -0.002 0.000 0.216 87 D C -2.045 174.273 176.300 0.030 0.000 1.323 87 D CA -0.558 53.437 54.000 -0.010 0.000 0.917 87 D CB 1.149 41.895 40.800 -0.089 0.000 1.582 87 D HN -0.079 nan 8.370 nan 0.000 0.576 88 Y N 3.678 123.965 120.300 -0.022 0.000 2.313 88 Y HA 0.428 4.977 4.550 -0.002 0.000 0.320 88 Y C -1.644 174.311 175.900 0.092 0.000 1.171 88 Y CA -0.698 57.415 58.100 0.022 0.000 1.093 88 Y CB 0.868 39.468 38.460 0.232 0.000 1.224 88 Y HN 0.214 nan 8.280 nan 0.000 0.421 89 N N 4.789 123.292 118.700 -0.329 0.000 2.432 89 N HA 0.421 5.160 4.740 -0.002 0.000 0.292 89 N C -1.007 174.212 175.510 -0.485 0.000 1.193 89 N CA -0.913 51.930 53.050 -0.344 0.000 0.878 89 N CB 1.874 40.259 38.487 -0.169 0.000 1.252 89 N HN 0.557 nan 8.380 nan 0.000 0.520 90 K N 0.881 121.050 120.400 -0.385 0.000 2.276 90 K HA 0.252 4.570 4.320 -0.002 0.000 0.259 90 K C -2.064 174.405 176.600 -0.217 0.000 1.001 90 K CA -0.949 55.084 56.287 -0.424 0.000 0.927 90 K CB -0.153 32.078 32.500 -0.449 0.000 0.969 90 K HN 0.348 nan 8.250 nan 0.000 0.490 91 P HA 0.053 nan 4.420 nan 0.000 0.272 91 P C -0.698 176.594 177.300 -0.013 0.000 1.223 91 P CA -0.068 63.038 63.100 0.010 0.000 0.784 91 P CB 0.645 32.415 31.700 0.116 0.000 0.923 92 R N 0.149 120.670 120.500 0.034 0.000 3.236 92 R HA 0.757 5.095 4.340 -0.002 0.000 0.234 92 R C 0.271 176.657 176.300 0.143 0.000 1.541 92 R CA -1.122 55.002 56.100 0.041 0.000 1.038 92 R CB -0.288 29.970 30.300 -0.071 0.000 1.587 92 R HN 0.377 nan 8.270 nan 0.000 0.515 93 G N -0.560 108.376 108.800 0.227 0.000 2.559 93 G HA2 0.003 3.962 3.960 -0.002 0.000 0.235 93 G HA3 0.003 3.962 3.960 -0.002 0.000 0.235 93 G C 0.139 175.177 174.900 0.229 0.000 1.266 93 G CA -0.202 45.012 45.100 0.189 0.000 0.847 93 G HN 0.729 nan 8.290 nan 0.000 0.583 94 H N 1.517 120.620 119.070 0.054 0.000 2.394 94 H HA -0.232 4.323 4.556 -0.002 0.000 0.297 94 H C 2.811 178.089 175.328 -0.084 0.000 1.113 94 H CA 1.059 57.117 56.048 0.015 0.000 1.277 94 H CB 0.256 30.020 29.762 0.004 0.000 1.370 94 H HN 0.590 nan 8.280 nan 0.000 0.506 95 A N 0.635 123.363 122.820 -0.153 0.000 2.084 95 A HA -0.183 4.136 4.320 -0.002 0.000 0.221 95 A C 1.482 178.785 177.584 -0.467 0.000 1.161 95 A CA 1.380 53.146 52.037 -0.451 0.000 0.653 95 A CB -0.615 17.951 19.000 -0.724 0.000 0.802 95 A HN 0.341 nan 8.150 nan 0.000 0.457 96 F N -0.948 119.023 119.950 0.034 0.000 2.727 96 F HA 0.345 4.871 4.527 -0.002 0.000 0.302 96 F C 2.297 178.156 175.800 0.100 0.000 1.097 96 F CA -0.046 57.990 58.000 0.060 0.000 1.330 96 F CB -0.288 38.737 39.000 0.042 0.000 1.084 96 F HN 0.225 nan 8.300 nan 0.000 0.578 97 A N 0.246 123.200 122.820 0.223 0.000 1.873 97 A HA -0.172 4.147 4.320 -0.002 0.000 0.218 97 A C 2.357 180.087 177.584 0.244 0.000 1.193 97 A CA 2.343 54.506 52.037 0.211 0.000 0.629 97 A CB -1.122 17.978 19.000 0.166 0.000 0.826 97 A HN 0.157 nan 8.150 nan 0.000 0.447 98 V N 0.061 120.128 119.914 0.255 0.000 2.295 98 V HA -0.232 3.887 4.120 -0.002 0.000 0.246 98 V C 3.025 179.335 176.094 0.360 0.000 1.049 98 V CA 2.540 65.050 62.300 0.350 0.000 1.024 98 V CB -1.281 30.723 31.823 0.302 0.000 0.648 98 V HN 0.849 nan 8.190 nan 0.000 0.447 99 T N -1.325 113.404 114.554 0.292 0.000 2.788 99 T HA -0.237 4.112 4.350 -0.002 0.000 0.268 99 T C 1.592 176.448 174.700 0.260 0.000 1.044 99 T CA 1.913 64.186 62.100 0.288 0.000 1.139 99 T CB -0.414 68.618 68.868 0.272 0.000 0.867 99 T HN 0.445 nan 8.240 nan 0.000 0.454 100 D N 0.417 120.957 120.400 0.234 0.000 2.149 100 D HA -0.004 4.635 4.640 -0.002 0.000 0.201 100 D C 2.220 178.583 176.300 0.105 0.000 0.972 100 D CA 0.749 54.839 54.000 0.149 0.000 0.835 100 D CB -0.534 40.344 40.800 0.129 0.000 0.966 100 D HN 0.344 nan 8.370 nan 0.000 0.476 101 V N 0.813 120.815 119.914 0.146 0.000 2.453 101 V HA -0.176 3.943 4.120 -0.002 0.000 0.247 101 V C 2.263 178.438 176.094 0.134 0.000 1.048 101 V CA 1.433 63.765 62.300 0.053 0.000 1.049 101 V CB -0.095 31.771 31.823 0.072 0.000 0.672 101 V HN 0.065 nan 8.190 nan 0.000 0.457 102 R N -0.260 120.492 120.500 0.421 0.000 2.096 102 R HA -0.146 4.193 4.340 -0.002 0.000 0.235 102 R C 2.108 178.656 176.300 0.413 0.000 1.127 102 R CA 2.021 58.512 56.100 0.652 0.000 0.968 102 R CB -0.167 30.502 30.300 0.615 0.000 0.861 102 R HN 0.610 nan 8.270 nan 0.000 0.440 103 E N -0.426 119.909 120.200 0.224 0.000 2.415 103 E HA -0.001 4.348 4.350 -0.002 0.000 0.197 103 E C 0.381 176.996 176.600 0.026 0.000 1.007 103 E CA -0.014 56.473 56.400 0.145 0.000 0.890 103 E CB 0.470 30.244 29.700 0.123 0.000 0.891 103 E HN 0.053 nan 8.360 nan 0.000 0.496 104 T N 0.542 115.065 114.554 -0.051 0.000 2.940 104 T HA 0.007 4.356 4.350 -0.002 0.000 0.309 104 T C 1.343 175.931 174.700 -0.188 0.000 1.056 104 T CA -0.134 61.886 62.100 -0.133 0.000 1.137 104 T CB 0.483 69.231 68.868 -0.200 0.000 0.976 104 T HN 0.070 nan 8.240 nan 0.000 0.547 105 L N 4.139 125.263 121.223 -0.165 0.000 2.265 105 L HA -0.065 4.274 4.340 -0.002 0.000 0.215 105 L C 2.919 179.629 176.870 -0.268 0.000 1.117 105 L CA 1.079 55.810 54.840 -0.180 0.000 0.782 105 L CB -0.422 41.560 42.059 -0.129 0.000 0.914 105 L HN 0.698 nan 8.230 nan 0.000 0.441 106 R N -0.072 120.229 120.500 -0.332 0.000 2.120 106 R HA -0.130 4.209 4.340 -0.002 0.000 0.234 106 R C 2.169 178.184 176.300 -0.475 0.000 1.123 106 R CA 1.897 57.747 56.100 -0.416 0.000 0.975 106 R CB -0.668 29.325 30.300 -0.512 0.000 0.866 106 R HN 0.506 nan 8.270 nan 0.000 0.446 107 T N -2.328 111.867 114.554 -0.598 0.000 3.100 107 T HA 0.235 4.584 4.350 -0.002 0.000 0.253 107 T C 1.198 175.530 174.700 -0.612 0.000 1.118 107 T CA 0.233 61.815 62.100 -0.865 0.000 1.058 107 T CB 0.194 68.041 68.868 -1.701 0.000 0.953 107 T HN 0.467 nan 8.240 nan 0.000 0.515 108 G N 1.587 110.115 108.800 -0.454 0.000 2.569 108 G HA2 0.115 4.074 3.960 -0.002 0.000 0.259 108 G HA3 0.115 4.074 3.960 -0.002 0.000 0.259 108 G C 0.119 174.717 174.900 -0.503 0.000 1.263 108 G CA -0.141 44.749 45.100 -0.350 0.000 0.928 108 G HN 1.469 nan 8.290 nan 0.000 0.572 109 A N 0.961 123.559 122.820 -0.370 0.000 3.258 109 A HA 0.721 5.040 4.320 -0.002 0.000 0.318 109 A C -1.826 175.678 177.584 -0.134 0.000 0.990 109 A CA -0.091 51.707 52.037 -0.398 0.000 0.885 109 A CB 0.844 19.789 19.000 -0.091 0.000 1.090 109 A HN 0.761 nan 8.150 nan 0.000 0.479 110 P HA 0.125 nan 4.420 nan 0.000 0.271 110 P C 0.075 177.529 177.300 0.255 0.000 1.216 110 P CA 0.024 63.207 63.100 0.139 0.000 0.771 110 P CB 1.133 32.990 31.700 0.262 0.000 0.864 111 K N 1.681 122.190 120.400 0.183 0.000 2.358 111 K HA 0.109 4.428 4.320 -0.002 0.000 0.197 111 K C 0.105 176.801 176.600 0.161 0.000 1.025 111 K CA 0.066 56.455 56.287 0.169 0.000 1.104 111 K CB -0.199 32.368 32.500 0.111 0.000 0.855 111 K HN 0.553 nan 8.250 nan 0.000 0.531 112 N N -1.716 117.090 118.700 0.177 0.000 3.020 112 N HA 0.320 5.058 4.740 -0.002 0.000 0.248 112 N C 0.180 175.793 175.510 0.172 0.000 1.480 112 N CA -0.332 52.814 53.050 0.160 0.000 0.874 112 N CB 0.671 39.221 38.487 0.105 0.000 1.433 112 N HN -0.176 nan 8.380 nan 0.000 0.530 113 A N -0.771 122.128 122.820 0.131 0.000 2.076 113 A HA -0.106 4.213 4.320 -0.002 0.000 0.220 113 A C 0.960 178.586 177.584 0.070 0.000 1.160 113 A CA 1.255 53.346 52.037 0.091 0.000 0.653 113 A CB -0.536 18.488 19.000 0.040 0.000 0.801 113 A HN 0.624 nan 8.150 nan 0.000 0.455 114 E N -0.028 120.213 120.200 0.068 0.000 2.476 114 E HA 0.107 4.456 4.350 -0.002 0.000 0.196 114 E C -0.570 176.067 176.600 0.063 0.000 1.029 114 E CA -0.059 56.370 56.400 0.047 0.000 0.896 114 E CB 0.059 29.780 29.700 0.035 0.000 1.012 114 E HN 0.602 nan 8.360 nan 0.000 0.475 115 D N -0.350 120.108 120.400 0.096 0.000 2.442 115 D HA 0.561 5.200 4.640 -0.002 0.000 0.254 115 D C 0.204 176.572 176.300 0.114 0.000 1.069 115 D CA 0.303 54.360 54.000 0.095 0.000 1.017 115 D CB 1.253 42.116 40.800 0.105 0.000 1.172 115 D HN 0.096 nan 8.370 nan 0.000 0.561 116 G N 0.442 109.287 108.800 0.076 0.000 2.690 116 G HA2 -0.112 3.846 3.960 -0.002 0.000 0.686 116 G HA3 -0.112 3.846 3.960 -0.002 0.000 0.686 116 G C -2.005 172.908 174.900 0.021 0.000 1.277 116 G CA -0.259 44.873 45.100 0.053 0.000 0.799 116 G HN 0.423 nan 8.290 nan 0.000 0.613 117 P HA 0.088 nan 4.420 nan 0.000 0.222 117 P C 0.959 178.238 177.300 -0.036 0.000 1.153 117 P CA 0.937 64.003 63.100 -0.057 0.000 0.798 117 P CB 0.286 31.913 31.700 -0.122 0.000 0.796 118 L N 0.642 121.840 121.223 -0.042 0.000 2.322 118 L HA 0.511 4.850 4.340 -0.002 0.000 0.269 118 L C -2.332 174.581 176.870 0.073 0.000 1.012 118 L CA -2.635 52.195 54.840 -0.017 0.000 0.815 118 L CB 1.874 43.833 42.059 -0.166 0.000 1.295 118 L HN -0.201 nan 8.230 nan 0.000 0.438 119 P HA 0.210 nan 4.420 nan 0.000 0.284 119 P C 0.406 177.729 177.300 0.037 0.000 1.287 119 P CA -0.677 62.416 63.100 -0.012 0.000 0.824 119 P CB 0.923 32.520 31.700 -0.172 0.000 1.180 120 M N 0.364 119.965 119.600 0.002 0.000 2.192 120 M HA -0.191 4.288 4.480 -0.002 0.000 0.259 120 M C 1.998 178.342 176.300 0.073 0.000 1.071 120 M CA 2.088 57.414 55.300 0.043 0.000 1.082 120 M CB -2.048 30.412 32.600 -0.235 0.000 1.373 120 M HN 0.483 nan 8.290 nan 0.000 0.408 121 A N -0.885 121.902 122.820 -0.056 0.000 2.032 121 A HA -0.210 4.109 4.320 -0.002 0.000 0.221 121 A C 2.398 180.093 177.584 0.184 0.000 1.165 121 A CA 1.743 53.791 52.037 0.019 0.000 0.645 121 A CB -1.238 17.346 19.000 -0.694 0.000 0.807 121 A HN 0.619 nan 8.150 nan 0.000 0.453 122 C N -2.769 116.632 119.300 0.167 0.000 2.422 122 C HA -0.120 4.339 4.460 -0.002 0.000 0.286 122 C C 2.088 177.178 174.990 0.166 0.000 1.412 122 C CA 0.205 59.308 59.018 0.142 0.000 1.786 122 C CB -1.983 25.682 27.740 -0.125 0.000 1.835 122 C HN 0.853 nan 8.230 nan 0.000 0.533 123 W N 0.767 122.288 121.300 0.369 0.000 2.678 123 W HA -0.049 4.610 4.660 -0.002 0.000 0.256 123 W C 2.485 179.152 176.519 0.246 0.000 1.280 123 W CA 0.457 57.992 57.345 0.317 0.000 1.345 123 W CB -0.452 29.160 29.460 0.254 0.000 1.118 123 W HN 0.149 nan 8.180 nan 0.000 0.629 124 S N -0.597 115.386 115.700 0.472 0.000 2.400 124 S HA -0.187 4.282 4.470 -0.002 0.000 0.232 124 S C 1.120 175.873 174.600 0.256 0.000 1.025 124 S CA 1.020 59.451 58.200 0.384 0.000 0.993 124 S CB -0.517 62.912 63.200 0.382 0.000 0.808 124 S HN 0.270 nan 8.310 nan 0.000 0.478 125 C N 1.574 120.990 119.300 0.193 0.000 2.548 125 C HA 0.428 4.887 4.460 -0.002 0.000 0.297 125 C C 1.406 176.446 174.990 0.085 0.000 1.422 125 C CA -0.751 58.328 59.018 0.102 0.000 1.785 125 C CB -0.802 26.951 27.740 0.022 0.000 2.593 125 C HN 0.363 nan 8.230 nan 0.000 0.545 126 K N 0.322 120.820 120.400 0.163 0.000 2.464 126 K HA 0.226 4.544 4.320 -0.002 0.000 0.206 126 K C 0.329 177.035 176.600 0.175 0.000 1.186 126 K CA 0.462 56.865 56.287 0.195 0.000 0.990 126 K CB 0.874 33.572 32.500 0.330 0.000 1.003 126 K HN 0.327 nan 8.250 nan 0.000 0.562 127 S N 0.730 116.513 115.700 0.138 0.000 2.542 127 S HA 0.293 4.762 4.470 -0.002 0.000 0.276 127 S C -2.603 172.008 174.600 0.018 0.000 1.148 127 S CA -0.956 57.300 58.200 0.094 0.000 0.886 127 S CB 1.838 65.098 63.200 0.100 0.000 1.109 127 S HN -0.182 nan 8.310 nan 0.000 0.458 128 P HA 0.044 nan 4.420 nan 0.000 0.229 128 P C 0.608 177.855 177.300 -0.089 0.000 1.160 128 P CA 0.668 63.739 63.100 -0.049 0.000 0.777 128 P CB 0.032 31.718 31.700 -0.023 0.000 0.814 129 D N -0.042 120.306 120.400 -0.086 0.000 2.265 129 D HA -0.087 4.552 4.640 -0.002 0.000 0.208 129 D C 1.975 178.155 176.300 -0.201 0.000 0.977 129 D CA 0.747 54.663 54.000 -0.141 0.000 0.871 129 D CB -0.208 40.492 40.800 -0.167 0.000 0.925 129 D HN 0.043 nan 8.370 nan 0.000 0.485 130 V N 1.547 121.337 119.914 -0.206 0.000 2.295 130 V HA -0.265 3.854 4.120 -0.002 0.000 0.246 130 V C 2.629 178.449 176.094 -0.456 0.000 1.049 130 V CA 1.893 63.961 62.300 -0.387 0.000 1.024 130 V CB -0.726 30.926 31.823 -0.284 0.000 0.648 130 V HN 0.183 nan 8.190 nan 0.000 0.447 131 A N -0.088 122.553 122.820 -0.298 0.000 1.902 131 A HA -0.267 4.051 4.320 -0.002 0.000 0.217 131 A C 2.403 179.847 177.584 -0.234 0.000 1.181 131 A CA 2.086 53.961 52.037 -0.270 0.000 0.623 131 A CB -0.613 18.261 19.000 -0.210 0.000 0.818 131 A HN 0.500 nan 8.150 nan 0.000 0.443 132 R N -0.974 119.410 120.500 -0.194 0.000 2.096 132 R HA -0.153 4.185 4.340 -0.002 0.000 0.240 132 R C 1.783 177.983 176.300 -0.166 0.000 1.139 132 R CA 1.744 57.751 56.100 -0.155 0.000 0.952 132 R CB -0.326 29.896 30.300 -0.130 0.000 0.854 132 R HN 0.385 nan 8.270 nan 0.000 0.436 133 L N 0.811 121.909 121.223 -0.208 0.000 2.156 133 L HA -0.030 4.308 4.340 -0.002 0.000 0.208 133 L C 2.189 178.957 176.870 -0.171 0.000 1.095 133 L CA 1.307 56.050 54.840 -0.162 0.000 0.770 133 L CB -0.604 41.389 42.059 -0.109 0.000 0.914 133 L HN 0.273 nan 8.230 nan 0.000 0.439 134 I N -1.122 119.263 120.570 -0.308 0.000 2.226 134 I HA -0.334 3.835 4.170 -0.002 0.000 0.245 134 I C 2.506 178.534 176.117 -0.149 0.000 1.100 134 I CA 1.036 62.182 61.300 -0.255 0.000 1.374 134 I CB -0.175 37.612 38.000 -0.356 0.000 1.057 134 I HN 0.384 nan 8.210 nan 0.000 0.413 135 Q N 0.509 120.219 119.800 -0.149 0.000 2.046 135 Q HA -0.256 4.083 4.340 -0.002 0.000 0.200 135 Q C 2.290 178.241 176.000 -0.082 0.000 0.975 135 Q CA 1.566 57.304 55.803 -0.108 0.000 0.836 135 Q CB -0.093 28.580 28.738 -0.107 0.000 0.896 135 Q HN 0.415 nan 8.270 nan 0.000 0.428 136 K N 0.307 120.657 120.400 -0.083 0.000 2.031 136 K HA -0.145 4.174 4.320 -0.002 0.000 0.205 136 K C 0.791 177.363 176.600 -0.047 0.000 1.049 136 K CA 1.617 57.866 56.287 -0.064 0.000 0.939 136 K CB 0.262 32.721 32.500 -0.069 0.000 0.717 136 K HN 0.054 nan 8.250 nan 0.000 0.438 137 D N -0.487 119.889 120.400 -0.040 0.000 2.379 137 D HA 0.163 4.802 4.640 -0.002 0.000 0.208 137 D C 0.263 176.559 176.300 -0.006 0.000 1.065 137 D CA 0.808 54.798 54.000 -0.017 0.000 0.848 137 D CB 0.860 41.662 40.800 0.004 0.000 0.949 137 D HN 0.465 nan 8.370 nan 0.000 0.509 138 G N 1.427 110.215 108.800 -0.020 0.000 2.787 138 G HA2 -0.291 3.668 3.960 -0.002 0.000 0.685 138 G HA3 -0.291 3.668 3.960 -0.002 0.000 0.685 138 G C 0.595 175.506 174.900 0.019 0.000 1.437 138 G CA -0.014 45.082 45.100 -0.007 0.000 0.872 138 G HN 0.141 nan 8.290 nan 0.000 0.566 139 E N -0.351 119.869 120.200 0.033 0.000 2.051 139 E HA -0.164 4.185 4.350 -0.002 0.000 0.192 139 E C 1.885 178.605 176.600 0.199 0.000 0.991 139 E CA 1.605 58.057 56.400 0.087 0.000 0.799 139 E CB -0.056 29.734 29.700 0.150 0.000 0.748 139 E HN 0.546 nan 8.360 nan 0.000 0.449 140 D N -0.353 120.163 120.400 0.192 0.000 2.123 140 D HA -0.136 4.503 4.640 -0.002 0.000 0.196 140 D C 1.827 178.223 176.300 0.160 0.000 0.992 140 D CA 1.326 55.449 54.000 0.205 0.000 0.833 140 D CB -0.731 40.137 40.800 0.114 0.000 0.954 140 D HN 0.370 nan 8.370 nan 0.000 0.455 141 G N -0.088 108.768 108.800 0.094 0.000 2.446 141 G HA2 -0.327 3.632 3.960 -0.002 0.000 0.217 141 G HA3 -0.327 3.632 3.960 -0.002 0.000 0.217 141 G C 1.604 176.550 174.900 0.077 0.000 1.168 141 G CA 0.968 46.111 45.100 0.072 0.000 0.771 141 G HN 0.370 nan 8.290 nan 0.000 0.551 142 Y N 0.639 120.892 120.300 -0.078 0.000 2.053 142 Y HA -0.209 4.340 4.550 -0.002 0.000 0.277 142 Y C 2.420 178.236 175.900 -0.140 0.000 1.159 142 Y CA 2.072 60.060 58.100 -0.186 0.000 1.125 142 Y CB -0.378 37.867 38.460 -0.358 0.000 0.969 142 Y HN 0.142 nan 8.280 nan 0.000 0.492 143 F N -0.210 119.585 119.950 -0.259 0.000 2.269 143 F HA -0.083 4.443 4.527 -0.002 0.000 0.301 143 F C 1.218 176.883 175.800 -0.225 0.000 1.082 143 F CA 1.354 59.141 58.000 -0.354 0.000 1.360 143 F CB -1.292 37.621 39.000 -0.145 0.000 1.041 143 F HN 0.155 nan 8.300 nan 0.000 0.512 144 H N 0.214 119.278 119.070 -0.011 0.000 3.004 144 H HA 0.428 4.983 4.556 -0.002 0.000 0.316 144 H C 0.469 175.762 175.328 -0.058 0.000 1.014 144 H CA 0.504 56.540 56.048 -0.021 0.000 1.454 144 H CB -0.176 29.582 29.762 -0.007 0.000 1.472 144 H HN 0.354 nan 8.280 nan 0.000 0.571 145 G N 3.629 112.083 108.800 -0.576 0.000 2.497 145 G HA2 -0.074 3.885 3.960 -0.002 0.000 0.686 145 G HA3 -0.074 3.885 3.960 -0.002 0.000 0.686 145 G C -1.221 173.573 174.900 -0.177 0.000 1.288 145 G CA -0.900 43.961 45.100 -0.399 0.000 0.899 145 G HN 0.619 nan 8.290 nan 0.000 0.608 146 K N -0.666 119.681 120.400 -0.087 0.000 2.168 146 K HA 0.239 4.558 4.320 -0.002 0.000 0.258 146 K C 1.128 177.803 176.600 0.125 0.000 1.010 146 K CA -0.272 56.034 56.287 0.031 0.000 0.929 146 K CB 1.007 33.547 32.500 0.067 0.000 0.998 146 K HN 0.666 nan 8.250 nan 0.000 0.479 147 W N 2.590 123.890 121.300 -0.000 0.000 2.305 147 W HA -0.314 4.345 4.660 -0.002 0.000 0.308 147 W C 1.778 178.457 176.519 0.267 0.000 1.226 147 W CA 2.845 60.221 57.345 0.051 0.000 1.253 147 W CB -0.282 29.085 29.460 -0.156 0.000 1.146 147 W HN 0.752 nan 8.180 nan 0.000 0.507 148 A N 0.574 123.533 122.820 0.231 0.000 1.948 148 A HA -0.268 4.051 4.320 -0.002 0.000 0.220 148 A C 2.125 179.655 177.584 -0.092 0.000 1.177 148 A CA 1.993 54.113 52.037 0.139 0.000 0.636 148 A CB -1.065 18.135 19.000 0.333 0.000 0.815 148 A HN 0.478 nan 8.150 nan 0.000 0.449 149 R N -0.588 119.873 120.500 -0.064 0.000 2.127 149 R HA -0.126 4.213 4.340 -0.002 0.000 0.238 149 R C 1.982 178.093 176.300 -0.315 0.000 1.134 149 R CA 1.435 57.448 56.100 -0.144 0.000 0.975 149 R CB -0.510 29.733 30.300 -0.095 0.000 0.865 149 R HN 0.474 nan 8.270 nan 0.000 0.447 150 G N -1.101 107.489 108.800 -0.351 0.000 2.813 150 G HA2 -0.043 3.916 3.960 -0.002 0.000 0.209 150 G HA3 -0.043 3.916 3.960 -0.002 0.000 0.209 150 G C 1.257 175.464 174.900 -1.155 0.000 1.150 150 G CA 0.363 45.054 45.100 -0.682 0.000 0.785 150 G HN 0.456 nan 8.290 nan 0.000 0.535 151 G N 2.091 110.109 108.800 -1.304 0.000 2.491 151 G HA2 -0.172 3.787 3.960 -0.002 0.000 0.218 151 G HA3 -0.172 3.787 3.960 -0.002 0.000 0.218 151 G C 0.198 174.133 174.900 -1.607 0.000 1.180 151 G CA 1.210 44.921 45.100 -2.316 0.000 0.774 151 G HN 0.457 nan 8.290 nan 0.000 0.562 152 P HA 0.145 nan 4.420 nan 0.000 0.245 152 P C 0.764 177.818 177.300 -0.411 0.000 1.212 152 P CA 0.671 63.445 63.100 -0.543 0.000 0.774 152 P CB 0.621 32.123 31.700 -0.329 0.000 0.999 153 E N -0.646 119.226 120.200 -0.546 0.000 2.434 153 E HA 0.165 4.513 4.350 -0.002 0.000 0.207 153 E C 0.575 176.900 176.600 -0.458 0.000 0.929 153 E CA 0.312 56.457 56.400 -0.425 0.000 1.001 153 E CB 0.714 30.177 29.700 -0.395 0.000 1.016 153 E HN 0.241 nan 8.360 nan 0.000 0.502 154 I N 2.657 122.806 120.570 -0.702 0.000 2.460 154 I HA 0.085 4.254 4.170 -0.002 0.000 0.277 154 I C 0.946 176.800 176.117 -0.438 0.000 1.057 154 I CA -0.134 60.766 61.300 -0.667 0.000 1.179 154 I CB 0.908 38.194 38.000 -1.189 0.000 1.329 154 I HN -0.187 nan 8.210 nan 0.000 0.478 155 V N 1.237 121.032 119.914 -0.198 0.000 3.426 155 V HA 0.366 4.485 4.120 -0.002 0.000 0.271 155 V C 0.705 176.814 176.094 0.025 0.000 1.530 155 V CA -0.124 62.140 62.300 -0.061 0.000 1.021 155 V CB 0.223 32.008 31.823 -0.062 0.000 0.824 155 V HN 0.480 nan 8.190 nan 0.000 0.432 156 N N 3.040 121.753 118.700 0.022 0.000 2.518 156 N HA 0.313 5.052 4.740 -0.002 0.000 0.283 156 N C -0.707 174.886 175.510 0.138 0.000 1.119 156 N CA -0.216 52.888 53.050 0.089 0.000 0.983 156 N CB 0.782 39.315 38.487 0.077 0.000 1.139 156 N HN 0.339 nan 8.380 nan 0.000 0.465 157 N N 1.184 120.005 118.700 0.202 0.000 2.454 157 N HA 0.014 4.753 4.740 -0.002 0.000 0.254 157 N C 0.316 176.007 175.510 0.302 0.000 1.228 157 N CA -0.164 53.017 53.050 0.220 0.000 0.900 157 N CB 0.569 39.156 38.487 0.167 0.000 1.089 157 N HN 0.490 nan 8.380 nan 0.000 0.449 158 L N 1.161 122.513 121.223 0.215 0.000 2.795 158 L HA -0.044 4.295 4.340 -0.002 0.000 0.290 158 L C 0.874 178.000 176.870 0.427 0.000 1.206 158 L CA 0.664 55.615 54.840 0.185 0.000 0.919 158 L CB -0.513 41.568 42.059 0.037 0.000 1.227 158 L HN 0.743 nan 8.230 nan 0.000 0.483 159 G N 2.328 111.294 108.800 0.278 0.000 2.664 159 G HA2 0.187 4.146 3.960 -0.002 0.000 0.303 159 G HA3 0.187 4.146 3.960 -0.002 0.000 0.303 159 G C 0.494 175.350 174.900 -0.073 0.000 1.243 159 G CA 0.101 45.308 45.100 0.179 0.000 0.826 159 G HN 0.641 nan 8.290 nan 0.000 0.498 160 C N 0.752 119.888 119.300 -0.272 0.000 2.398 160 C HA 0.100 4.558 4.460 -0.002 0.000 0.276 160 C C 3.365 178.222 174.990 -0.221 0.000 1.222 160 C CA 1.900 60.762 59.018 -0.261 0.000 1.746 160 C CB -1.431 25.998 27.740 -0.519 0.000 2.039 160 C HN 0.858 nan 8.230 nan 0.000 0.470 161 A N 0.343 123.042 122.820 -0.202 0.000 2.168 161 A HA -0.109 4.210 4.320 -0.002 0.000 0.215 161 A C 1.721 179.197 177.584 -0.179 0.000 1.152 161 A CA 1.458 53.377 52.037 -0.197 0.000 0.716 161 A CB -0.452 18.476 19.000 -0.120 0.000 0.794 161 A HN 0.599 nan 8.150 nan 0.000 0.465 162 D N -0.737 119.577 120.400 -0.143 0.000 2.178 162 D HA -0.078 4.561 4.640 -0.002 0.000 0.202 162 D C 1.424 177.605 176.300 -0.198 0.000 0.974 162 D CA 1.408 55.321 54.000 -0.146 0.000 0.841 162 D CB -0.023 40.722 40.800 -0.092 0.000 0.953 162 D HN 0.500 nan 8.370 nan 0.000 0.478 163 C N -0.672 118.484 119.300 -0.240 0.000 3.403 163 C HA 0.198 4.657 4.460 -0.002 0.000 0.317 163 C C 0.566 175.263 174.990 -0.488 0.000 1.346 163 C CA -0.409 58.396 59.018 -0.355 0.000 1.743 163 C CB 0.068 27.573 27.740 -0.393 0.000 2.308 163 C HN 0.229 nan 8.230 nan 0.000 0.675 164 H N 1.237 120.137 119.070 -0.284 0.000 2.572 164 H HA 0.258 4.813 4.556 -0.002 0.000 0.359 164 H C -0.822 174.225 175.328 -0.469 0.000 1.134 164 H CA -0.225 55.573 56.048 -0.415 0.000 1.187 164 H CB 1.017 30.328 29.762 -0.752 0.000 1.597 164 H HN 0.003 nan 8.280 nan 0.000 0.524 165 N N 1.759 120.312 118.700 -0.246 0.000 2.739 165 N HA -0.050 4.689 4.740 -0.002 0.000 0.266 165 N C 0.989 176.270 175.510 -0.382 0.000 1.168 165 N CA 0.001 52.908 53.050 -0.240 0.000 1.055 165 N CB 0.277 38.698 38.487 -0.111 0.000 1.393 165 N HN 0.658 nan 8.380 nan 0.000 0.514 166 T N -0.877 113.348 114.554 -0.548 0.000 3.072 166 T HA -0.004 4.345 4.350 -0.002 0.000 0.266 166 T C 1.555 176.213 174.700 -0.070 0.000 1.127 166 T CA 0.725 62.427 62.100 -0.663 0.000 1.107 166 T CB -0.053 68.436 68.868 -0.631 0.000 0.910 166 T HN 0.297 nan 8.240 nan 0.000 0.513 167 A N 1.285 124.074 122.820 -0.052 0.000 2.119 167 A HA 0.300 4.619 4.320 -0.002 0.000 0.216 167 A C 1.600 179.213 177.584 0.047 0.000 1.152 167 A CA 0.410 52.462 52.037 0.024 0.000 0.708 167 A CB -0.596 18.398 19.000 -0.009 0.000 0.805 167 A HN 0.522 nan 8.150 nan 0.000 0.460 168 S N 0.828 116.552 115.700 0.039 0.000 2.537 168 S HA 0.183 4.652 4.470 -0.002 0.000 0.286 168 S C -0.863 173.811 174.600 0.123 0.000 1.299 168 S CA -0.816 57.427 58.200 0.072 0.000 1.067 168 S CB 0.701 63.946 63.200 0.074 0.000 0.864 168 S HN 0.302 nan 8.310 nan 0.000 0.494 169 P HA -0.091 nan 4.420 nan 0.000 0.222 169 P C 0.815 178.170 177.300 0.092 0.000 1.147 169 P CA 0.911 64.060 63.100 0.083 0.000 0.790 169 P CB 0.148 31.878 31.700 0.050 0.000 0.780 170 E N -0.947 119.312 120.200 0.099 0.000 2.208 170 E HA -0.097 4.251 4.350 -0.002 0.000 0.193 170 E C 1.866 178.538 176.600 0.120 0.000 0.988 170 E CA 0.470 56.923 56.400 0.089 0.000 0.828 170 E CB -0.856 28.891 29.700 0.078 0.000 0.763 170 E HN 0.348 nan 8.360 nan 0.000 0.478 171 F N 1.814 121.767 119.950 0.005 0.000 2.102 171 F HA -0.193 4.333 4.527 -0.002 0.000 0.298 171 F C 2.302 178.153 175.800 0.085 0.000 1.105 171 F CA 1.489 59.471 58.000 -0.031 0.000 1.239 171 F CB -0.032 38.916 39.000 -0.088 0.000 0.991 171 F HN 0.008 nan 8.300 nan 0.000 0.474 172 A N 0.076 122.974 122.820 0.130 0.000 2.024 172 A HA -0.217 4.102 4.320 -0.002 0.000 0.220 172 A C 1.999 179.574 177.584 -0.015 0.000 1.164 172 A CA 1.673 53.750 52.037 0.065 0.000 0.643 172 A CB -0.653 18.396 19.000 0.082 0.000 0.806 172 A HN 0.485 nan 8.150 nan 0.000 0.451 173 K N -1.419 118.979 120.400 -0.004 0.000 2.487 173 K HA 0.207 4.526 4.320 -0.002 0.000 0.192 173 K C 1.052 177.633 176.600 -0.032 0.000 1.027 173 K CA 0.467 56.742 56.287 -0.019 0.000 1.054 173 K CB -0.071 32.429 32.500 0.000 0.000 0.824 173 K HN 0.662 nan 8.250 nan 0.000 0.510 174 G N 1.915 110.677 108.800 -0.064 0.000 2.175 174 G HA2 -0.263 3.696 3.960 -0.002 0.000 0.244 174 G HA3 -0.263 3.696 3.960 -0.002 0.000 0.244 174 G C -0.213 174.622 174.900 -0.108 0.000 0.982 174 G CA -0.269 44.769 45.100 -0.103 0.000 0.641 174 G HN 0.225 nan 8.290 nan 0.000 0.527 175 K N 1.003 121.369 120.400 -0.056 0.000 2.322 175 K HA 0.321 4.640 4.320 -0.002 0.000 0.283 175 K C -1.030 175.623 176.600 0.088 0.000 1.042 175 K CA -1.300 55.000 56.287 0.021 0.000 0.958 175 K CB 1.785 34.316 32.500 0.053 0.000 0.984 175 K HN 0.020 nan 8.250 nan 0.000 0.473 176 P HA -0.180 nan 4.420 nan 0.000 0.217 176 P C -0.613 176.937 177.300 0.417 0.000 1.150 176 P CA 1.054 64.337 63.100 0.306 0.000 0.832 176 P CB 0.224 32.110 31.700 0.309 0.000 0.787 177 E N -0.825 119.517 120.200 0.237 0.000 2.297 177 E HA -0.180 4.169 4.350 -0.002 0.000 0.228 177 E C -0.023 176.670 176.600 0.156 0.000 1.213 177 E CA 0.385 56.885 56.400 0.167 0.000 0.712 177 E CB -2.231 27.553 29.700 0.141 0.000 1.202 177 E HN 0.448 nan 8.360 nan 0.000 0.376 178 L N -0.080 121.241 121.223 0.163 0.000 2.543 178 L HA 0.031 4.370 4.340 -0.002 0.000 0.285 178 L C 1.135 178.098 176.870 0.155 0.000 1.236 178 L CA 1.192 56.093 54.840 0.102 0.000 0.871 178 L CB 0.210 42.359 42.059 0.150 0.000 1.121 178 L HN 0.138 nan 8.230 nan 0.000 0.501 179 T N 3.157 117.670 114.554 -0.068 0.000 2.868 179 T HA 0.490 4.838 4.350 -0.002 0.000 0.306 179 T C -0.826 173.496 174.700 -0.630 0.000 1.224 179 T CA -0.681 61.250 62.100 -0.281 0.000 1.012 179 T CB 1.076 69.829 68.868 -0.191 0.000 1.221 179 T HN 0.355 nan 8.240 nan 0.000 0.499 180 L N 3.789 124.463 121.223 -0.916 0.000 2.259 180 L HA 0.324 4.662 4.340 -0.002 0.000 0.288 180 L C 1.612 178.210 176.870 -0.454 0.000 1.051 180 L CA -0.519 53.904 54.840 -0.695 0.000 0.824 180 L CB 1.291 42.892 42.059 -0.763 0.000 1.206 180 L HN 0.866 nan 8.230 nan 0.000 0.429 181 S N 1.792 117.268 115.700 -0.374 0.000 2.561 181 S HA 0.090 4.558 4.470 -0.002 0.000 0.225 181 S C 0.821 175.209 174.600 -0.352 0.000 0.977 181 S CA -0.061 57.951 58.200 -0.312 0.000 0.926 181 S CB 0.016 63.059 63.200 -0.263 0.000 0.769 181 S HN 0.478 nan 8.310 nan 0.000 0.533 182 R N 1.777 122.006 120.500 -0.451 0.000 2.239 182 R HA 0.381 4.720 4.340 -0.002 0.000 0.332 182 R C -2.460 173.402 176.300 -0.731 0.000 0.988 182 R CA -2.486 53.199 56.100 -0.691 0.000 0.859 182 R CB 0.591 30.337 30.300 -0.923 0.000 1.148 182 R HN 0.133 nan 8.270 nan 0.000 0.482 183 P HA -0.160 nan 4.420 nan 0.000 0.218 183 P C 0.933 178.032 177.300 -0.334 0.000 1.148 183 P CA 1.308 64.216 63.100 -0.321 0.000 0.822 183 P CB -0.049 31.566 31.700 -0.142 0.000 0.784 184 Y N -1.182 119.011 120.300 -0.179 0.000 2.293 184 Y HA 0.070 4.618 4.550 -0.002 0.000 0.291 184 Y C 2.311 177.818 175.900 -0.656 0.000 1.137 184 Y CA 0.641 58.538 58.100 -0.339 0.000 1.202 184 Y CB -1.888 36.408 38.460 -0.274 0.000 0.990 184 Y HN -0.146 nan 8.280 nan 0.000 0.537 185 A N 1.534 123.863 122.820 -0.818 0.000 1.898 185 A HA 0.012 4.331 4.320 -0.002 0.000 0.216 185 A C 2.529 179.888 177.584 -0.376 0.000 1.181 185 A CA 1.800 53.463 52.037 -0.624 0.000 0.620 185 A CB -1.370 17.432 19.000 -0.329 0.000 0.819 185 A HN 0.594 nan 8.150 nan 0.000 0.442 186 A N 0.118 122.734 122.820 -0.339 0.000 1.892 186 A HA -0.228 4.091 4.320 -0.002 0.000 0.218 186 A C 2.247 179.756 177.584 -0.125 0.000 1.188 186 A CA 1.730 53.650 52.037 -0.194 0.000 0.631 186 A CB -0.552 18.331 19.000 -0.195 0.000 0.822 186 A HN 0.559 nan 8.150 nan 0.000 0.447 187 R N -0.681 119.718 120.500 -0.169 0.000 2.105 187 R HA -0.108 4.230 4.340 -0.002 0.000 0.239 187 R C 2.468 178.714 176.300 -0.091 0.000 1.135 187 R CA 1.231 57.264 56.100 -0.111 0.000 0.967 187 R CB -0.493 29.738 30.300 -0.115 0.000 0.861 187 R HN 0.539 nan 8.270 nan 0.000 0.442 188 A N 0.987 123.676 122.820 -0.218 0.000 1.898 188 A HA -0.129 4.189 4.320 -0.002 0.000 0.216 188 A C 2.127 179.849 177.584 0.230 0.000 1.181 188 A CA 1.159 53.124 52.037 -0.119 0.000 0.620 188 A CB -0.234 18.412 19.000 -0.590 0.000 0.819 188 A HN 0.091 nan 8.150 nan 0.000 0.442 189 M N -0.196 119.509 119.600 0.175 0.000 2.175 189 M HA -0.115 4.364 4.480 -0.002 0.000 0.264 189 M C 1.832 178.254 176.300 0.203 0.000 1.063 189 M CA 1.334 56.791 55.300 0.262 0.000 1.119 189 M CB -1.520 31.205 32.600 0.210 0.000 1.377 189 M HN 0.534 nan 8.290 nan 0.000 0.415 190 E N 0.429 120.707 120.200 0.130 0.000 2.077 190 E HA -0.123 4.225 4.350 -0.002 0.000 0.193 190 E C 2.102 178.776 176.600 0.123 0.000 0.989 190 E CA 1.261 57.724 56.400 0.106 0.000 0.800 190 E CB -0.165 29.573 29.700 0.064 0.000 0.746 190 E HN 0.511 nan 8.360 nan 0.000 0.452 191 A N 1.745 124.652 122.820 0.144 0.000 1.978 191 A HA -0.164 4.155 4.320 -0.002 0.000 0.220 191 A C 2.180 179.878 177.584 0.190 0.000 1.170 191 A CA 1.322 53.457 52.037 0.163 0.000 0.636 191 A CB -0.783 18.326 19.000 0.183 0.000 0.810 191 A HN 0.426 nan 8.150 nan 0.000 0.448 192 I N -4.617 116.096 120.570 0.237 0.000 3.861 192 I HA 0.505 4.674 4.170 -0.002 0.000 0.329 192 I C 1.022 177.221 176.117 0.136 0.000 1.321 192 I CA 0.443 61.854 61.300 0.185 0.000 1.126 192 I CB -0.316 37.802 38.000 0.196 0.000 1.018 192 I HN 0.316 nan 8.210 nan 0.000 0.407 193 G N 2.246 111.122 108.800 0.127 0.000 2.160 193 G HA2 -0.290 3.668 3.960 -0.002 0.000 0.244 193 G HA3 -0.290 3.668 3.960 -0.002 0.000 0.244 193 G C 0.119 175.080 174.900 0.101 0.000 1.022 193 G CA 0.177 45.335 45.100 0.097 0.000 0.741 193 G HN 0.610 nan 8.290 nan 0.000 0.508 194 K N 0.747 121.227 120.400 0.132 0.000 3.206 194 K HA 0.262 4.581 4.320 -0.002 0.000 0.180 194 K C -2.591 174.095 176.600 0.142 0.000 1.088 194 K CA -1.609 54.760 56.287 0.137 0.000 0.872 194 K CB 1.910 34.520 32.500 0.182 0.000 0.976 194 K HN 0.183 nan 8.250 nan 0.000 0.564 195 P HA -0.122 nan 4.420 nan 0.000 0.262 195 P C 0.408 177.791 177.300 0.138 0.000 1.182 195 P CA 0.127 63.299 63.100 0.120 0.000 0.761 195 P CB 0.446 32.195 31.700 0.082 0.000 0.795 196 F N 4.505 124.468 119.950 0.020 0.000 2.126 196 F HA -0.242 4.284 4.527 -0.002 0.000 0.299 196 F C 2.136 177.939 175.800 0.004 0.000 1.096 196 F CA 1.986 59.992 58.000 0.011 0.000 1.255 196 F CB -0.163 38.826 39.000 -0.018 0.000 0.997 196 F HN 0.357 nan 8.300 nan 0.000 0.479 197 E N 0.698 120.984 120.200 0.144 0.000 2.338 197 E HA -0.211 4.138 4.350 -0.002 0.000 0.197 197 E C 1.425 177.992 176.600 -0.055 0.000 1.007 197 E CA 1.318 57.743 56.400 0.041 0.000 0.849 197 E CB -0.617 29.142 29.700 0.099 0.000 0.774 197 E HN 0.493 nan 8.360 nan 0.000 0.506 198 K N 0.423 120.798 120.400 -0.041 0.000 2.353 198 K HA 0.310 4.629 4.320 -0.002 0.000 0.195 198 K C 0.653 177.214 176.600 -0.065 0.000 1.031 198 K CA 0.277 56.541 56.287 -0.038 0.000 1.079 198 K CB 0.875 33.376 32.500 0.001 0.000 0.857 198 K HN 0.100 nan 8.250 nan 0.000 0.535 199 A N 1.403 124.146 122.820 -0.127 0.000 2.322 199 A HA 0.513 4.832 4.320 -0.002 0.000 0.269 199 A C 0.588 178.074 177.584 -0.163 0.000 1.094 199 A CA -0.257 51.707 52.037 -0.121 0.000 0.807 199 A CB 0.332 19.249 19.000 -0.139 0.000 1.047 199 A HN 0.245 nan 8.150 nan 0.000 0.487 200 G N -0.451 108.300 108.800 -0.083 0.000 2.634 200 G HA2 0.308 4.267 3.960 -0.002 0.000 0.255 200 G HA3 0.308 4.267 3.960 -0.002 0.000 0.255 200 G C 0.934 175.726 174.900 -0.180 0.000 1.205 200 G CA 0.085 45.132 45.100 -0.090 0.000 0.884 200 G HN 0.989 nan 8.290 nan 0.000 0.549 201 R N -0.151 120.175 120.500 -0.291 0.000 2.113 201 R HA -0.185 4.153 4.340 -0.002 0.000 0.244 201 R C 2.074 178.099 176.300 -0.459 0.000 1.142 201 R CA 2.123 57.936 56.100 -0.478 0.000 0.953 201 R CB -0.384 29.457 30.300 -0.764 0.000 0.860 201 R HN 0.539 nan 8.270 nan 0.000 0.438 202 F N 0.975 120.929 119.950 0.007 0.000 2.163 202 F HA -0.070 4.456 4.527 -0.002 0.000 0.297 202 F C 2.159 178.007 175.800 0.080 0.000 1.094 202 F CA 1.116 59.142 58.000 0.043 0.000 1.290 202 F CB -0.586 38.446 39.000 0.053 0.000 1.017 202 F HN 0.056 nan 8.300 nan 0.000 0.483 203 D N 0.101 120.626 120.400 0.209 0.000 2.104 203 D HA -0.181 4.458 4.640 -0.002 0.000 0.194 203 D C 2.197 178.576 176.300 0.132 0.000 0.994 203 D CA 1.283 55.403 54.000 0.200 0.000 0.830 203 D CB -0.523 40.363 40.800 0.144 0.000 0.959 203 D HN 0.342 nan 8.370 nan 0.000 0.452 204 Q N 0.031 119.806 119.800 -0.041 0.000 2.135 204 Q HA -0.187 4.151 4.340 -0.002 0.000 0.204 204 Q C 2.232 178.299 176.000 0.112 0.000 0.981 204 Q CA 1.014 56.774 55.803 -0.072 0.000 0.856 204 Q CB -0.117 28.383 28.738 -0.398 0.000 0.902 204 Q HN 0.477 nan 8.270 nan 0.000 0.425 205 Q N -0.122 119.708 119.800 0.049 0.000 2.077 205 Q HA -0.165 4.173 4.340 -0.002 0.000 0.206 205 Q C 2.225 178.240 176.000 0.026 0.000 0.989 205 Q CA 1.725 57.553 55.803 0.041 0.000 0.853 205 Q CB -0.062 28.709 28.738 0.055 0.000 0.907 205 Q HN 0.232 nan 8.270 nan 0.000 0.418 206 S N 0.316 116.030 115.700 0.023 0.000 2.406 206 S HA -0.050 4.419 4.470 -0.002 0.000 0.228 206 S C 1.880 176.564 174.600 0.140 0.000 1.020 206 S CA 0.857 59.004 58.200 -0.087 0.000 0.965 206 S CB -0.072 62.866 63.200 -0.436 0.000 0.798 206 S HN 0.296 nan 8.310 nan 0.000 0.488 207 M N 1.261 120.999 119.600 0.230 0.000 2.159 207 M HA -0.110 4.369 4.480 -0.002 0.000 0.263 207 M C 2.333 178.684 176.300 0.084 0.000 1.063 207 M CA 1.242 56.641 55.300 0.165 0.000 1.110 207 M CB -0.778 32.029 32.600 0.344 0.000 1.374 207 M HN 0.394 nan 8.290 nan 0.000 0.411 208 V N -2.132 117.837 119.914 0.092 0.000 2.332 208 V HA -0.259 3.860 4.120 -0.002 0.000 0.248 208 V C 2.104 178.196 176.094 -0.003 0.000 1.055 208 V CA 1.978 64.267 62.300 -0.019 0.000 1.038 208 V CB -1.639 30.149 31.823 -0.058 0.000 0.651 208 V HN 0.570 nan 8.190 nan 0.000 0.450 209 C N 1.795 121.110 119.300 0.025 0.000 2.425 209 C HA 0.132 4.591 4.460 -0.002 0.000 0.277 209 C C 2.886 177.972 174.990 0.160 0.000 1.280 209 C CA 0.667 59.731 59.018 0.076 0.000 1.744 209 C CB -2.029 25.688 27.740 -0.038 0.000 1.989 209 C HN 0.716 nan 8.230 nan 0.000 0.491 210 G N -0.246 108.626 108.800 0.120 0.000 2.776 210 G HA2 -0.084 3.875 3.960 -0.002 0.000 0.209 210 G HA3 -0.084 3.875 3.960 -0.002 0.000 0.209 210 G C 1.494 176.470 174.900 0.126 0.000 1.145 210 G CA 0.043 45.196 45.100 0.088 0.000 0.791 210 G HN 0.712 nan 8.290 nan 0.000 0.530 211 Q N -1.010 118.856 119.800 0.110 0.000 2.230 211 Q HA -0.014 4.325 4.340 -0.002 0.000 0.202 211 Q C 1.925 178.078 176.000 0.255 0.000 0.963 211 Q CA 1.112 57.013 55.803 0.162 0.000 0.866 211 Q CB 0.075 28.806 28.738 -0.011 0.000 0.931 211 Q HN 0.592 nan 8.270 nan 0.000 0.452 212 C N -2.121 117.249 119.300 0.117 0.000 3.054 212 C HA 0.130 4.589 4.460 -0.002 0.000 0.527 212 C C 0.927 175.834 174.990 -0.137 0.000 1.347 212 C CA -0.471 58.541 59.018 -0.011 0.000 2.453 212 C CB -0.059 27.616 27.740 -0.109 0.000 3.406 212 C HN 0.411 nan 8.230 nan 0.000 0.562 213 H N 2.226 121.312 119.070 0.026 0.000 2.966 213 H HA 0.395 4.950 4.556 -0.002 0.000 0.217 213 H C -0.075 175.377 175.328 0.206 0.000 1.906 213 H CA 0.794 56.888 56.048 0.076 0.000 1.351 213 H CB -0.259 29.545 29.762 0.070 0.000 1.722 213 H HN 0.446 nan 8.280 nan 0.000 0.562 214 V N -0.916 119.158 119.914 0.266 0.000 3.188 214 V HA 0.376 4.495 4.120 -0.002 0.000 0.305 214 V C -0.211 176.050 176.094 0.278 0.000 1.232 214 V CA -1.403 61.038 62.300 0.236 0.000 1.043 214 V CB 2.694 34.355 31.823 -0.271 0.000 1.068 214 V HN 0.227 nan 8.190 nan 0.000 0.439 215 E N 1.939 122.297 120.200 0.263 0.000 2.373 215 E HA 0.539 4.888 4.350 -0.002 0.000 0.267 215 E C -0.904 175.807 176.600 0.185 0.000 1.032 215 E CA 0.203 56.724 56.400 0.201 0.000 0.889 215 E CB 0.777 30.654 29.700 0.294 0.000 0.984 215 E HN 1.063 nan 8.360 nan 0.000 0.425 216 Y N 1.840 122.208 120.300 0.114 0.000 2.655 216 Y HA 0.668 5.217 4.550 -0.002 0.000 0.336 216 Y C -1.577 174.492 175.900 0.282 0.000 1.154 216 Y CA -1.443 56.761 58.100 0.173 0.000 1.055 216 Y CB 0.793 39.320 38.460 0.112 0.000 1.295 216 Y HN 0.560 nan 8.280 nan 0.000 0.465 217 Y N -0.779 119.599 120.300 0.131 0.000 2.677 217 Y HA 0.809 5.358 4.550 -0.002 0.000 0.334 217 Y C -2.193 173.874 175.900 0.278 0.000 1.154 217 Y CA -2.919 55.170 58.100 -0.019 0.000 1.070 217 Y CB 0.965 39.349 38.460 -0.127 0.000 1.294 217 Y HN 0.482 nan 8.280 nan 0.000 0.475 218 F N 1.766 121.788 119.950 0.120 0.000 2.405 218 F HA 0.397 4.923 4.527 -0.002 0.000 0.355 218 F C -0.222 175.485 175.800 -0.155 0.000 1.121 218 F CA -1.139 56.828 58.000 -0.054 0.000 1.112 218 F CB 1.044 40.111 39.000 0.112 0.000 1.126 218 F HN 0.566 nan 8.300 nan 0.000 0.481 219 D N 1.629 121.924 120.400 -0.174 0.000 2.278 219 D HA 0.562 5.201 4.640 -0.002 0.000 0.245 219 D C 0.303 176.569 176.300 -0.056 0.000 1.052 219 D CA 0.509 54.411 54.000 -0.164 0.000 0.834 219 D CB 1.466 42.054 40.800 -0.353 0.000 1.194 219 D HN 0.852 nan 8.370 nan 0.000 0.481 220 G N 3.348 112.185 108.800 0.063 0.000 2.782 220 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.228 220 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.228 220 G C 0.646 175.575 174.900 0.048 0.000 1.372 220 G CA -0.060 45.069 45.100 0.049 0.000 0.862 220 G HN 0.561 nan 8.290 nan 0.000 0.547 221 K N -0.134 120.292 120.400 0.043 0.000 2.217 221 K HA -0.013 4.306 4.320 -0.002 0.000 0.202 221 K C 2.001 178.621 176.600 0.033 0.000 1.051 221 K CA 1.096 57.413 56.287 0.050 0.000 0.952 221 K CB -0.082 32.451 32.500 0.056 0.000 0.736 221 K HN 0.323 nan 8.250 nan 0.000 0.453 222 N N 1.255 119.963 118.700 0.012 0.000 2.515 222 N HA -0.026 4.713 4.740 -0.002 0.000 0.185 222 N C -0.744 174.686 175.510 -0.134 0.000 1.109 222 N CA 0.432 53.481 53.050 -0.002 0.000 0.903 222 N CB 0.068 38.580 38.487 0.041 0.000 0.969 222 N HN 0.034 nan 8.380 nan 0.000 0.450 223 K N -0.610 119.694 120.400 -0.161 0.000 3.689 223 K HA -0.203 4.116 4.320 -0.002 0.000 0.276 223 K C -0.614 175.593 176.600 -0.655 0.000 0.932 223 K CA 0.377 56.493 56.287 -0.285 0.000 0.758 223 K CB -1.734 30.587 32.500 -0.298 0.000 1.500 223 K HN 0.236 nan 8.250 nan 0.000 0.448 224 A N 0.772 123.150 122.820 -0.736 0.000 2.388 224 A HA 0.403 4.722 4.320 -0.002 0.000 0.257 224 A C 0.683 177.722 177.584 -0.908 0.000 1.095 224 A CA -0.583 50.572 52.037 -1.471 0.000 0.791 224 A CB 0.738 19.104 19.000 -1.056 0.000 1.029 224 A HN 0.219 nan 8.150 nan 0.000 0.489 225 V N 2.568 121.897 119.914 -0.975 0.000 2.540 225 V HA 0.166 4.285 4.120 -0.002 0.000 0.297 225 V C 0.549 176.402 176.094 -0.402 0.000 1.024 225 V CA 0.667 62.709 62.300 -0.430 0.000 1.105 225 V CB 0.302 31.713 31.823 -0.687 0.000 0.938 225 V HN 0.884 nan 8.190 nan 0.000 0.482 226 K N 5.349 125.604 120.400 -0.241 0.000 2.468 226 K HA 0.511 4.830 4.320 -0.002 0.000 0.252 226 K C -1.211 175.440 176.600 0.085 0.000 0.932 226 K CA -0.614 55.522 56.287 -0.252 0.000 0.794 226 K CB 1.511 33.721 32.500 -0.484 0.000 1.241 226 K HN 0.511 nan 8.250 nan 0.000 0.428 227 F N 4.476 124.264 119.950 -0.269 0.000 2.404 227 F HA 0.284 4.810 4.527 -0.002 0.000 0.345 227 F C -1.417 174.147 175.800 -0.394 0.000 1.110 227 F CA -2.418 55.302 58.000 -0.467 0.000 1.130 227 F CB 1.338 39.560 39.000 -1.296 0.000 1.129 227 F HN 0.320 nan 8.300 nan 0.000 0.500 228 P HA 0.001 nan 4.420 nan 0.000 0.220 228 P C -0.286 176.834 177.300 -0.301 0.000 1.806 228 P CA 0.080 62.837 63.100 -0.571 0.000 0.976 228 P CB -0.283 30.997 31.700 -0.700 0.000 1.952 229 W N -0.096 121.005 121.300 -0.332 0.000 3.127 229 W HA 0.142 4.801 4.660 -0.002 0.000 0.344 229 W C 1.126 177.587 176.519 -0.097 0.000 1.151 229 W CA -0.321 56.956 57.345 -0.112 0.000 1.765 229 W CB -0.563 28.944 29.460 0.079 0.000 1.085 229 W HN 0.115 nan 8.180 nan 0.000 0.596 230 D N 0.368 120.784 120.400 0.026 0.000 2.158 230 D HA -0.165 4.474 4.640 -0.002 0.000 0.197 230 D C 1.025 177.407 176.300 0.136 0.000 0.995 230 D CA 1.611 55.683 54.000 0.119 0.000 0.846 230 D CB -0.074 40.851 40.800 0.209 0.000 0.941 230 D HN 0.136 nan 8.370 nan 0.000 0.456 231 D N -0.618 119.861 120.400 0.130 0.000 2.363 231 D HA 0.318 4.957 4.640 -0.002 0.000 0.214 231 D C 1.048 177.395 176.300 0.079 0.000 1.093 231 D CA 0.400 54.471 54.000 0.118 0.000 0.837 231 D CB 1.129 42.019 40.800 0.149 0.000 0.948 231 D HN 0.201 nan 8.370 nan 0.000 0.507 232 G N 0.629 109.471 108.800 0.069 0.000 2.479 232 G HA2 -0.165 3.793 3.960 -0.002 0.000 0.686 232 G HA3 -0.165 3.793 3.960 -0.002 0.000 0.686 232 G C 0.163 175.049 174.900 -0.024 0.000 1.295 232 G CA -0.522 44.589 45.100 0.018 0.000 0.922 232 G HN 0.046 nan 8.290 nan 0.000 0.582 233 M N 0.172 119.696 119.600 -0.127 0.000 2.371 233 M HA 0.175 4.654 4.480 -0.002 0.000 0.246 233 M C 1.103 177.360 176.300 -0.072 0.000 1.103 233 M CA 0.156 55.323 55.300 -0.222 0.000 1.010 233 M CB 0.162 32.466 32.600 -0.494 0.000 1.457 233 M HN 0.314 nan 8.290 nan 0.000 0.486 234 K N 0.743 121.130 120.400 -0.022 0.000 2.258 234 K HA 0.063 4.382 4.320 -0.002 0.000 0.264 234 K C 1.096 177.752 176.600 0.094 0.000 1.007 234 K CA -0.184 56.112 56.287 0.014 0.000 0.941 234 K CB 1.912 34.417 32.500 0.008 0.000 0.966 234 K HN -0.119 nan 8.250 nan 0.000 0.480 235 V N 2.450 122.416 119.914 0.086 0.000 2.380 235 V HA -0.296 3.822 4.120 -0.002 0.000 0.251 235 V C 1.609 177.880 176.094 0.294 0.000 1.063 235 V CA 2.117 64.517 62.300 0.167 0.000 1.055 235 V CB -0.285 31.540 31.823 0.003 0.000 0.657 235 V HN 0.741 nan 8.190 nan 0.000 0.455 236 E N 0.520 120.819 120.200 0.165 0.000 2.077 236 E HA -0.168 4.181 4.350 -0.002 0.000 0.193 236 E C 2.046 178.729 176.600 0.138 0.000 0.989 236 E CA 1.644 58.126 56.400 0.136 0.000 0.800 236 E CB -0.349 29.392 29.700 0.068 0.000 0.746 236 E HN 0.645 nan 8.360 nan 0.000 0.452 237 N N -0.103 118.674 118.700 0.128 0.000 2.142 237 N HA -0.095 4.644 4.740 -0.002 0.000 0.186 237 N C 1.720 177.318 175.510 0.147 0.000 1.023 237 N CA 1.132 54.249 53.050 0.111 0.000 0.852 237 N CB -0.168 38.367 38.487 0.080 0.000 0.998 237 N HN 0.225 nan 8.380 nan 0.000 0.424 238 M N 0.634 120.368 119.600 0.223 0.000 2.200 238 M HA -0.077 4.402 4.480 -0.002 0.000 0.265 238 M C 2.086 178.473 176.300 0.145 0.000 1.066 238 M CA 1.058 56.489 55.300 0.219 0.000 1.127 238 M CB -0.172 32.743 32.600 0.525 0.000 1.379 238 M HN 0.176 nan 8.290 nan 0.000 0.420 239 E N 0.603 120.952 120.200 0.247 0.000 2.077 239 E HA -0.281 4.068 4.350 -0.002 0.000 0.193 239 E C 2.032 178.654 176.600 0.038 0.000 0.989 239 E CA 1.408 57.841 56.400 0.054 0.000 0.800 239 E CB -0.028 29.786 29.700 0.191 0.000 0.746 239 E HN 0.508 nan 8.360 nan 0.000 0.452 240 Q N -0.476 119.360 119.800 0.061 0.000 2.096 240 Q HA -0.255 4.084 4.340 -0.002 0.000 0.204 240 Q C 2.047 178.055 176.000 0.013 0.000 0.982 240 Q CA 1.765 57.589 55.803 0.034 0.000 0.850 240 Q CB -0.331 28.435 28.738 0.046 0.000 0.901 240 Q HN 0.445 nan 8.270 nan 0.000 0.422 241 Y N -0.089 120.139 120.300 -0.120 0.000 2.114 241 Y HA -0.301 4.247 4.550 -0.002 0.000 0.284 241 Y C 1.652 177.393 175.900 -0.266 0.000 1.143 241 Y CA 2.079 60.047 58.100 -0.220 0.000 1.135 241 Y CB -0.430 37.829 38.460 -0.335 0.000 0.980 241 Y HN 0.191 nan 8.280 nan 0.000 0.499 242 Y N 0.502 120.726 120.300 -0.126 0.000 2.242 242 Y HA -0.185 4.363 4.550 -0.002 0.000 0.291 242 Y C 2.301 178.087 175.900 -0.190 0.000 1.137 242 Y CA 1.512 59.461 58.100 -0.251 0.000 1.181 242 Y CB -0.773 37.501 38.460 -0.310 0.000 0.989 242 Y HN 0.190 nan 8.280 nan 0.000 0.527 243 D N 0.070 120.481 120.400 0.019 0.000 2.117 243 D HA -0.166 4.473 4.640 -0.002 0.000 0.197 243 D C 2.070 178.347 176.300 -0.038 0.000 0.987 243 D CA 1.571 55.577 54.000 0.010 0.000 0.829 243 D CB -0.324 40.512 40.800 0.060 0.000 0.961 243 D HN 0.481 nan 8.370 nan 0.000 0.460 244 K N 1.200 121.547 120.400 -0.088 0.000 2.209 244 K HA -0.098 4.221 4.320 -0.002 0.000 0.204 244 K C 1.883 178.411 176.600 -0.119 0.000 1.048 244 K CA 1.167 57.394 56.287 -0.101 0.000 0.940 244 K CB -0.392 32.037 32.500 -0.118 0.000 0.729 244 K HN 0.348 nan 8.250 nan 0.000 0.451 245 I N -3.188 117.283 120.570 -0.165 0.000 3.928 245 I HA 0.407 4.576 4.170 -0.002 0.000 0.335 245 I C 0.348 176.458 176.117 -0.011 0.000 1.325 245 I CA -0.125 61.110 61.300 -0.109 0.000 1.107 245 I CB 0.372 38.261 38.000 -0.185 0.000 1.014 245 I HN 0.111 nan 8.210 nan 0.000 0.400 246 A N 1.356 124.168 122.820 -0.014 0.000 2.745 246 A HA -0.290 4.029 4.320 -0.002 0.000 0.296 246 A C 0.150 177.741 177.584 0.013 0.000 1.500 246 A CA 0.801 52.831 52.037 -0.012 0.000 0.766 246 A CB -2.781 16.203 19.000 -0.027 0.000 1.030 246 A HN 0.706 nan 8.150 nan 0.000 0.489 247 F N 0.811 120.698 119.950 -0.106 0.000 2.384 247 F HA 0.612 5.137 4.527 -0.002 0.000 0.338 247 F C 0.536 176.221 175.800 -0.192 0.000 1.103 247 F CA 0.489 58.424 58.000 -0.109 0.000 1.157 247 F CB 1.287 40.237 39.000 -0.083 0.000 1.167 247 F HN 0.231 nan 8.300 nan 0.000 0.529 248 S N 4.861 119.933 115.700 -1.047 0.000 2.541 248 S HA 0.215 4.684 4.470 -0.002 0.000 0.280 248 S C 0.028 173.984 174.600 -1.074 0.000 1.112 248 S CA -0.790 56.893 58.200 -0.861 0.000 0.925 248 S CB 1.857 64.749 63.200 -0.513 0.000 1.067 248 S HN 0.695 nan 8.310 nan 0.000 0.479 249 D N 0.572 120.624 120.400 -0.580 0.000 2.137 249 D HA 0.077 4.716 4.640 -0.002 0.000 0.202 249 D C 0.321 176.668 176.300 0.079 0.000 0.970 249 D CA 1.234 55.120 54.000 -0.189 0.000 0.837 249 D CB 0.336 41.105 40.800 -0.051 0.000 0.981 249 D HN 0.697 nan 8.370 nan 0.000 0.475 250 W N -0.717 120.375 121.300 -0.347 0.000 2.937 250 W HA 0.367 5.026 4.660 -0.002 0.000 0.360 250 W C -1.834 174.582 176.519 -0.172 0.000 1.215 250 W CA -0.781 56.460 57.345 -0.174 0.000 1.183 250 W CB 0.547 29.985 29.460 -0.036 0.000 1.458 250 W HN -0.488 nan 8.180 nan 0.000 0.574 251 T N 2.713 117.118 114.554 -0.248 0.000 2.758 251 T HA 0.197 4.546 4.350 -0.002 0.000 0.285 251 T C -0.472 174.026 174.700 -0.336 0.000 0.981 251 T CA -0.429 61.436 62.100 -0.391 0.000 0.965 251 T CB 0.537 69.309 68.868 -0.159 0.000 0.927 251 T HN 0.499 nan 8.240 nan 0.000 0.448 252 N N 2.070 120.453 118.700 -0.527 0.000 2.411 252 N HA -0.027 4.711 4.740 -0.002 0.000 0.265 252 N C 1.528 177.013 175.510 -0.042 0.000 1.266 252 N CA -0.025 52.930 53.050 -0.158 0.000 0.889 252 N CB 0.585 38.939 38.487 -0.222 0.000 1.069 252 N HN 0.564 nan 8.380 nan 0.000 0.476 253 S N 3.240 118.973 115.700 0.056 0.000 2.507 253 S HA -0.086 4.383 4.470 -0.002 0.000 0.235 253 S C 1.413 175.989 174.600 -0.040 0.000 0.988 253 S CA 0.522 58.734 58.200 0.020 0.000 0.944 253 S CB -0.191 63.043 63.200 0.057 0.000 0.762 253 S HN 0.579 nan 8.310 nan 0.000 0.526 254 L N 1.542 122.702 121.223 -0.105 0.000 2.130 254 L HA 0.093 4.432 4.340 -0.002 0.000 0.200 254 L C 2.835 179.655 176.870 -0.083 0.000 1.075 254 L CA 1.178 55.927 54.840 -0.153 0.000 0.768 254 L CB -0.511 41.327 42.059 -0.367 0.000 0.933 254 L HN 0.482 nan 8.230 nan 0.000 0.451 255 S N -1.610 114.069 115.700 -0.034 0.000 2.524 255 S HA 0.050 4.519 4.470 -0.002 0.000 0.216 255 S C 0.907 175.481 174.600 -0.044 0.000 0.987 255 S CA -0.235 57.965 58.200 0.000 0.000 0.909 255 S CB 0.025 63.291 63.200 0.110 0.000 0.781 255 S HN 0.282 nan 8.310 nan 0.000 0.521 256 K N 0.909 121.271 120.400 -0.063 0.000 3.130 256 K HA -0.123 4.196 4.320 -0.002 0.000 0.282 256 K C -0.781 175.738 176.600 -0.135 0.000 1.145 256 K CA 0.989 57.222 56.287 -0.089 0.000 0.831 256 K CB -2.570 29.890 32.500 -0.066 0.000 1.226 256 K HN 0.502 nan 8.250 nan 0.000 0.478 257 T N 2.600 117.060 114.554 -0.157 0.000 2.851 257 T HA 0.218 4.567 4.350 -0.002 0.000 0.298 257 T C -2.367 172.130 174.700 -0.339 0.000 0.977 257 T CA -1.092 60.880 62.100 -0.214 0.000 1.126 257 T CB 0.916 69.676 68.868 -0.179 0.000 0.916 257 T HN -0.055 nan 8.240 nan 0.000 0.529 258 P HA 0.242 nan 4.420 nan 0.000 0.280 258 P C -0.464 176.545 177.300 -0.485 0.000 1.300 258 P CA -0.329 62.532 63.100 -0.397 0.000 0.785 258 P CB 0.345 31.869 31.700 -0.294 0.000 0.874 259 M N 3.269 122.429 119.600 -0.733 0.000 2.528 259 M HA 0.428 4.907 4.480 -0.002 0.000 0.318 259 M C 0.062 176.004 176.300 -0.596 0.000 1.195 259 M CA -0.785 54.025 55.300 -0.817 0.000 1.000 259 M CB 0.857 32.412 32.600 -1.742 0.000 1.615 259 M HN 0.175 nan 8.290 nan 0.000 0.469 260 L N 1.650 122.677 121.223 -0.326 0.000 2.307 260 L HA 0.484 4.823 4.340 -0.002 0.000 0.284 260 L C -0.184 176.788 176.870 0.170 0.000 1.023 260 L CA -0.831 53.887 54.840 -0.203 0.000 0.810 260 L CB 1.540 43.347 42.059 -0.420 0.000 1.231 260 L HN 0.555 nan 8.230 nan 0.000 0.423 261 K N 2.715 123.171 120.400 0.095 0.000 2.213 261 K HA 0.679 4.997 4.320 -0.002 0.000 0.270 261 K C -0.643 175.971 176.600 0.024 0.000 1.002 261 K CA -0.196 56.086 56.287 -0.007 0.000 0.868 261 K CB 1.630 33.867 32.500 -0.438 0.000 1.093 261 K HN 0.605 nan 8.250 nan 0.000 0.454 262 A N 3.908 126.716 122.820 -0.021 0.000 2.293 262 A HA 0.568 4.887 4.320 -0.002 0.000 0.302 262 A C -0.993 176.362 177.584 -0.382 0.000 1.119 262 A CA -0.450 51.505 52.037 -0.137 0.000 0.823 262 A CB 0.664 19.428 19.000 -0.393 0.000 1.097 262 A HN 0.726 nan 8.150 nan 0.000 0.491 263 Q N 0.348 119.924 119.800 -0.374 0.000 2.323 263 Q HA 0.440 4.779 4.340 -0.002 0.000 0.271 263 Q C -1.048 174.659 176.000 -0.487 0.000 1.048 263 Q CA -0.553 54.885 55.803 -0.609 0.000 0.792 263 Q CB 1.410 29.665 28.738 -0.806 0.000 1.280 263 Q HN 0.940 nan 8.270 nan 0.000 0.441 264 H N -0.357 118.756 119.070 0.071 0.000 1.828 264 H HA -0.153 4.402 4.556 -0.002 0.000 0.319 264 H C -2.219 173.210 175.328 0.169 0.000 0.826 264 H CA 0.064 56.195 56.048 0.138 0.000 1.059 264 H CB -1.190 28.699 29.762 0.211 0.000 1.545 264 H HN 0.358 nan 8.280 nan 0.000 0.285 265 P HA 0.085 nan 4.420 nan 0.000 0.212 265 P C 0.105 177.564 177.300 0.265 0.000 1.816 265 P CA -0.261 62.988 63.100 0.247 0.000 0.944 265 P CB 0.602 32.386 31.700 0.141 0.000 1.896 266 E N -0.219 120.173 120.200 0.320 0.000 2.077 266 E HA -0.200 4.149 4.350 -0.002 0.000 0.193 266 E C 1.579 178.318 176.600 0.232 0.000 0.989 266 E CA 1.431 57.978 56.400 0.246 0.000 0.800 266 E CB -0.828 28.974 29.700 0.170 0.000 0.746 266 E HN 0.334 nan 8.360 nan 0.000 0.452 267 Y N 1.482 121.914 120.300 0.221 0.000 2.145 267 Y HA -0.244 4.305 4.550 -0.002 0.000 0.286 267 Y C 1.805 177.853 175.900 0.246 0.000 1.145 267 Y CA 1.935 60.197 58.100 0.269 0.000 1.148 267 Y CB 0.050 38.712 38.460 0.337 0.000 0.981 267 Y HN 0.003 nan 8.280 nan 0.000 0.507 268 E N -0.829 119.494 120.200 0.205 0.000 2.047 268 E HA -0.171 4.178 4.350 -0.002 0.000 0.191 268 E C 2.312 178.890 176.600 -0.037 0.000 0.987 268 E CA 2.274 58.664 56.400 -0.016 0.000 0.799 268 E CB -0.564 29.148 29.700 0.021 0.000 0.752 268 E HN 0.629 nan 8.360 nan 0.000 0.449 269 T N -1.657 112.930 114.554 0.056 0.000 2.812 269 T HA -0.191 4.158 4.350 -0.002 0.000 0.264 269 T C 1.745 176.472 174.700 0.046 0.000 1.042 269 T CA 0.848 62.977 62.100 0.049 0.000 1.140 269 T CB -0.811 68.118 68.868 0.102 0.000 0.870 269 T HN 0.422 nan 8.240 nan 0.000 0.445 270 W N 2.566 123.792 121.300 -0.123 0.000 2.304 270 W HA -0.215 4.444 4.660 -0.002 0.000 0.315 270 W C 2.088 178.491 176.519 -0.194 0.000 1.233 270 W CA 2.225 59.459 57.345 -0.184 0.000 1.261 270 W CB -0.914 28.349 29.460 -0.329 0.000 1.150 270 W HN 0.206 nan 8.180 nan 0.000 0.494 271 T N 0.796 115.060 114.554 -0.484 0.000 2.759 271 T HA -0.221 4.128 4.350 -0.002 0.000 0.269 271 T C 1.909 176.311 174.700 -0.496 0.000 1.042 271 T CA 2.176 63.834 62.100 -0.737 0.000 1.140 271 T CB -0.869 67.701 68.868 -0.495 0.000 0.864 271 T HN 0.315 nan 8.240 nan 0.000 0.455 272 A N 1.054 123.695 122.820 -0.299 0.000 2.066 272 A HA 0.377 4.696 4.320 -0.002 0.000 0.218 272 A C 1.524 178.998 177.584 -0.183 0.000 1.157 272 A CA 0.883 52.801 52.037 -0.198 0.000 0.670 272 A CB -0.781 18.149 19.000 -0.117 0.000 0.804 272 A HN 0.503 nan 8.150 nan 0.000 0.453 273 G N -1.264 107.415 108.800 -0.201 0.000 2.562 273 G HA2 0.406 4.364 3.960 -0.002 0.000 0.275 273 G HA3 0.406 4.364 3.960 -0.002 0.000 0.275 273 G C 0.868 175.657 174.900 -0.184 0.000 1.196 273 G CA -0.465 44.558 45.100 -0.129 0.000 0.908 273 G HN 0.007 nan 8.290 nan 0.000 0.524 274 I N -0.057 120.430 120.570 -0.139 0.000 2.208 274 I HA -0.172 3.996 4.170 -0.002 0.000 0.245 274 I C 2.365 178.331 176.117 -0.252 0.000 1.097 274 I CA 1.597 62.776 61.300 -0.202 0.000 1.363 274 I CB -1.061 36.810 38.000 -0.214 0.000 1.051 274 I HN 0.581 nan 8.210 nan 0.000 0.413 275 H N 0.154 119.170 119.070 -0.090 0.000 2.321 275 H HA -0.099 4.456 4.556 -0.002 0.000 0.300 275 H C 2.338 177.544 175.328 -0.203 0.000 1.087 275 H CA 1.712 57.726 56.048 -0.056 0.000 1.319 275 H CB -0.612 29.199 29.762 0.083 0.000 1.379 275 H HN 0.365 nan 8.280 nan 0.000 0.501 276 G N 0.690 109.211 108.800 -0.464 0.000 2.418 276 G HA2 -0.263 3.696 3.960 -0.002 0.000 0.217 276 G HA3 -0.263 3.696 3.960 -0.002 0.000 0.217 276 G C 1.437 175.950 174.900 -0.644 0.000 1.158 276 G CA 0.770 45.169 45.100 -1.168 0.000 0.771 276 G HN 0.330 nan 8.290 nan 0.000 0.545 277 K N 0.301 120.451 120.400 -0.416 0.000 2.209 277 K HA -0.028 4.291 4.320 -0.002 0.000 0.204 277 K C 1.475 177.963 176.600 -0.186 0.000 1.048 277 K CA 0.880 57.005 56.287 -0.270 0.000 0.940 277 K CB -0.033 32.343 32.500 -0.208 0.000 0.729 277 K HN 0.197 nan 8.250 nan 0.000 0.451 278 N N 1.203 119.808 118.700 -0.158 0.000 2.268 278 N HA -0.032 4.707 4.740 -0.002 0.000 0.204 278 N C -0.335 175.147 175.510 -0.048 0.000 1.124 278 N CA 0.095 53.088 53.050 -0.096 0.000 0.838 278 N CB 0.283 38.714 38.487 -0.093 0.000 0.994 278 N HN 0.079 nan 8.380 nan 0.000 0.489 279 N N 0.698 119.376 118.700 -0.036 0.000 2.708 279 N HA -0.166 4.573 4.740 -0.002 0.000 0.251 279 N C -1.022 174.579 175.510 0.152 0.000 1.017 279 N CA 0.273 53.380 53.050 0.094 0.000 0.742 279 N CB -1.226 37.315 38.487 0.088 0.000 0.943 279 N HN -0.036 nan 8.380 nan 0.000 0.539 280 V N 1.232 121.263 119.914 0.195 0.000 2.415 280 V HA 0.152 4.270 4.120 -0.002 0.000 0.267 280 V C 1.384 177.731 176.094 0.422 0.000 1.042 280 V CA 0.108 62.549 62.300 0.235 0.000 1.000 280 V CB 0.576 32.568 31.823 0.281 0.000 1.015 280 V HN 0.461 nan 8.190 nan 0.000 0.478 281 T N 1.722 116.437 114.554 0.268 0.000 2.816 281 T HA 0.101 4.450 4.350 -0.002 0.000 0.282 281 T C 1.425 176.072 174.700 -0.088 0.000 0.993 281 T CA -0.292 61.902 62.100 0.156 0.000 0.994 281 T CB 1.018 69.969 68.868 0.137 0.000 1.025 281 T HN 0.595 nan 8.240 nan 0.000 0.529 282 C N 0.547 119.608 119.300 -0.397 0.000 2.403 282 C HA -0.053 4.405 4.460 -0.002 0.000 0.277 282 C C 2.711 177.664 174.990 -0.062 0.000 1.248 282 C CA 0.069 58.906 59.018 -0.300 0.000 1.762 282 C CB -1.716 25.793 27.740 -0.386 0.000 2.014 282 C HN 0.838 nan 8.230 nan 0.000 0.486 283 I N 1.459 121.995 120.570 -0.057 0.000 2.252 283 I HA -0.144 4.025 4.170 -0.002 0.000 0.245 283 I C 2.125 178.233 176.117 -0.015 0.000 1.102 283 I CA 1.545 62.837 61.300 -0.013 0.000 1.385 283 I CB -0.860 37.146 38.000 0.010 0.000 1.064 283 I HN 0.284 nan 8.210 nan 0.000 0.414 284 D N -0.113 120.283 120.400 -0.007 0.000 2.149 284 D HA -0.205 4.434 4.640 -0.002 0.000 0.194 284 D C 2.263 178.501 176.300 -0.103 0.000 1.001 284 D CA 1.633 55.612 54.000 -0.033 0.000 0.849 284 D CB -0.203 40.590 40.800 -0.012 0.000 0.939 284 D HN 0.373 nan 8.370 nan 0.000 0.449 285 C N -0.815 118.396 119.300 -0.148 0.000 2.524 285 C HA 0.069 4.527 4.460 -0.002 0.000 0.284 285 C C 2.284 177.062 174.990 -0.354 0.000 1.346 285 C CA -0.054 58.784 59.018 -0.300 0.000 1.739 285 C CB -0.574 26.917 27.740 -0.416 0.000 2.119 285 C HN 0.434 nan 8.230 nan 0.000 0.501 286 H N -0.911 118.089 119.070 -0.116 0.000 2.595 286 H HA 0.293 4.848 4.556 -0.002 0.000 0.265 286 H C 0.603 175.879 175.328 -0.086 0.000 0.953 286 H CA 0.772 56.758 56.048 -0.102 0.000 1.197 286 H CB 0.259 29.951 29.762 -0.117 0.000 1.438 286 H HN 0.426 nan 8.280 nan 0.000 0.531 287 M N 2.111 121.716 119.600 0.009 0.000 2.952 287 M HA 0.226 4.705 4.480 -0.002 0.000 0.259 287 M C -2.699 173.577 176.300 -0.040 0.000 1.306 287 M CA -1.560 53.725 55.300 -0.025 0.000 0.626 287 M CB 2.313 34.874 32.600 -0.065 0.000 1.423 287 M HN -0.145 nan 8.290 nan 0.000 0.459 288 P HA 0.073 nan 4.420 nan 0.000 0.272 288 P C -0.819 176.427 177.300 -0.090 0.000 1.223 288 P CA -0.110 62.947 63.100 -0.072 0.000 0.784 288 P CB 0.681 32.327 31.700 -0.089 0.000 0.923 289 K N 1.596 121.950 120.400 -0.076 0.000 2.416 289 K HA 0.253 4.572 4.320 -0.002 0.000 0.283 289 K C 0.423 176.930 176.600 -0.154 0.000 1.037 289 K CA -0.072 56.153 56.287 -0.104 0.000 0.995 289 K CB 0.136 32.613 32.500 -0.039 0.000 0.938 289 K HN 0.379 nan 8.250 nan 0.000 0.475 290 V N -0.243 119.493 119.914 -0.296 0.000 3.158 290 V HA 0.457 4.576 4.120 -0.002 0.000 0.311 290 V C -0.517 175.433 176.094 -0.241 0.000 1.181 290 V CA -1.213 60.926 62.300 -0.269 0.000 1.054 290 V CB 1.950 33.588 31.823 -0.308 0.000 1.085 290 V HN 0.629 nan 8.190 nan 0.000 0.446 291 Q N 2.024 121.790 119.800 -0.056 0.000 2.245 291 Q HA 0.412 4.751 4.340 -0.002 0.000 0.256 291 Q C -0.491 175.661 176.000 0.253 0.000 0.942 291 Q CA -0.688 55.172 55.803 0.094 0.000 0.896 291 Q CB 1.814 30.596 28.738 0.073 0.000 1.272 291 Q HN 0.971 nan 8.270 nan 0.000 0.442 292 N N 0.594 119.517 118.700 0.372 0.000 2.322 292 N HA 0.103 4.842 4.740 -0.002 0.000 0.270 292 N C 0.511 176.110 175.510 0.147 0.000 1.286 292 N CA 0.189 53.411 53.050 0.288 0.000 0.948 292 N CB 0.170 38.742 38.487 0.141 0.000 1.164 292 N HN 0.563 nan 8.380 nan 0.000 0.551 293 A N -1.032 121.847 122.820 0.098 0.000 2.070 293 A HA -0.108 4.211 4.320 -0.002 0.000 0.220 293 A C 1.501 179.119 177.584 0.056 0.000 1.159 293 A CA 1.018 53.097 52.037 0.069 0.000 0.656 293 A CB -0.560 18.471 19.000 0.051 0.000 0.800 293 A HN 0.711 nan 8.150 nan 0.000 0.453 294 E N -1.318 118.914 120.200 0.054 0.000 2.489 294 E HA 0.174 4.523 4.350 -0.002 0.000 0.193 294 E C 1.163 177.794 176.600 0.051 0.000 1.057 294 E CA 0.590 57.015 56.400 0.043 0.000 0.866 294 E CB 0.000 29.719 29.700 0.031 0.000 0.916 294 E HN 0.766 nan 8.360 nan 0.000 0.500 295 G N 2.119 110.959 108.800 0.068 0.000 2.157 295 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.248 295 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.248 295 G C 0.155 175.100 174.900 0.075 0.000 0.979 295 G CA 0.090 45.230 45.100 0.066 0.000 0.650 295 G HN 0.169 nan 8.290 nan 0.000 0.529 296 K N -0.039 120.418 120.400 0.096 0.000 2.143 296 K HA 0.573 4.892 4.320 -0.002 0.000 0.272 296 K C 0.038 176.738 176.600 0.167 0.000 1.001 296 K CA -0.981 55.369 56.287 0.105 0.000 0.915 296 K CB 1.569 34.121 32.500 0.087 0.000 1.047 296 K HN 0.014 nan 8.250 nan 0.000 0.458 297 L N 3.531 124.834 121.223 0.134 0.000 2.397 297 L HA 0.233 4.572 4.340 -0.002 0.000 0.271 297 L C -0.465 176.546 176.870 0.235 0.000 1.148 297 L CA 0.162 55.079 54.840 0.127 0.000 0.825 297 L CB -0.336 41.765 42.059 0.070 0.000 1.117 297 L HN 0.581 nan 8.230 nan 0.000 0.456 298 Y N -0.730 119.609 120.300 0.065 0.000 2.670 298 Y HA 0.553 5.102 4.550 -0.002 0.000 0.334 298 Y C -0.555 175.414 175.900 0.115 0.000 1.185 298 Y CA -1.220 56.931 58.100 0.085 0.000 1.053 298 Y CB 0.837 39.346 38.460 0.081 0.000 1.298 298 Y HN 0.366 nan 8.280 nan 0.000 0.459 299 T N 2.549 117.231 114.554 0.213 0.000 2.761 299 T HA 0.091 4.440 4.350 -0.002 0.000 0.296 299 T C -0.733 174.112 174.700 0.242 0.000 0.934 299 T CA -0.096 62.089 62.100 0.141 0.000 1.091 299 T CB 0.142 69.142 68.868 0.220 0.000 0.896 299 T HN 0.598 nan 8.240 nan 0.000 0.515 300 D N 1.718 122.106 120.400 -0.020 0.000 2.382 300 D HA -0.004 4.635 4.640 -0.002 0.000 0.259 300 D C 0.553 176.989 176.300 0.226 0.000 1.224 300 D CA 0.144 54.205 54.000 0.102 0.000 0.894 300 D CB 0.557 41.343 40.800 -0.023 0.000 1.127 300 D HN 0.528 nan 8.370 nan 0.000 0.487 301 H N 1.977 121.191 119.070 0.240 0.000 2.551 301 H HA 0.130 4.685 4.556 -0.002 0.000 0.271 301 H C 0.339 175.785 175.328 0.196 0.000 0.984 301 H CA 0.036 56.234 56.048 0.250 0.000 1.164 301 H CB 0.303 30.270 29.762 0.341 0.000 1.437 301 H HN 0.225 nan 8.280 nan 0.000 0.550 302 K N 1.866 122.401 120.400 0.225 0.000 2.083 302 K HA 0.092 4.410 4.320 -0.002 0.000 0.246 302 K C -0.685 175.950 176.600 0.059 0.000 1.160 302 K CA -0.169 56.186 56.287 0.113 0.000 1.060 302 K CB -0.585 31.975 32.500 0.099 0.000 1.417 302 K HN 0.243 nan 8.250 nan 0.000 0.329 303 I N 3.494 124.073 120.570 0.014 0.000 2.406 303 I HA 0.100 4.269 4.170 -0.002 0.000 0.293 303 I C 0.916 176.994 176.117 -0.066 0.000 1.101 303 I CA 0.112 61.385 61.300 -0.045 0.000 1.334 303 I CB 0.839 38.750 38.000 -0.148 0.000 1.421 303 I HN 0.715 nan 8.210 nan 0.000 0.513 304 G N 5.514 114.343 108.800 0.048 0.000 2.933 304 G HA2 0.102 4.061 3.960 -0.002 0.000 0.203 304 G HA3 0.102 4.061 3.960 -0.002 0.000 0.203 304 G C -1.033 173.963 174.900 0.161 0.000 1.170 304 G CA -0.483 44.659 45.100 0.069 0.000 0.880 304 G HN 0.434 nan 8.290 nan 0.000 0.573 305 N N 1.407 120.177 118.700 0.117 0.000 2.411 305 N HA 0.290 5.029 4.740 -0.002 0.000 0.259 305 N C -1.591 173.940 175.510 0.034 0.000 1.103 305 N CA -1.506 51.615 53.050 0.118 0.000 0.954 305 N CB 1.901 40.481 38.487 0.156 0.000 1.085 305 N HN -0.106 nan 8.380 nan 0.000 0.485 306 P HA -0.081 nan 4.420 nan 0.000 0.218 306 P C 0.863 178.078 177.300 -0.141 0.000 1.146 306 P CA 1.163 64.104 63.100 -0.264 0.000 0.813 306 P CB 0.019 31.400 31.700 -0.531 0.000 0.778 307 F N -0.362 119.613 119.950 0.042 0.000 2.451 307 F HA -0.130 4.396 4.527 -0.002 0.000 0.299 307 F C 1.739 177.606 175.800 0.112 0.000 1.101 307 F CA 0.788 58.866 58.000 0.129 0.000 1.436 307 F CB -0.420 38.638 39.000 0.098 0.000 1.074 307 F HN -0.087 nan 8.300 nan 0.000 0.553 308 D N -0.548 119.988 120.400 0.226 0.000 2.348 308 D HA -0.099 4.539 4.640 -0.002 0.000 0.216 308 D C 0.664 177.041 176.300 0.128 0.000 0.970 308 D CA 0.917 55.010 54.000 0.155 0.000 0.889 308 D CB -0.205 40.662 40.800 0.111 0.000 0.912 308 D HN 0.128 nan 8.370 nan 0.000 0.524 309 N N -0.242 118.527 118.700 0.115 0.000 2.672 309 N HA 0.015 4.754 4.740 -0.002 0.000 0.295 309 N C 0.286 175.854 175.510 0.098 0.000 1.924 309 N CA -0.423 52.683 53.050 0.093 0.000 0.851 309 N CB -0.406 38.103 38.487 0.037 0.000 1.281 309 N HN -0.149 nan 8.380 nan 0.000 0.494 310 F N 1.921 121.892 119.950 0.036 0.000 2.115 310 F HA -0.232 4.294 4.527 -0.002 0.000 0.300 310 F C 2.037 177.848 175.800 0.018 0.000 1.092 310 F CA 2.185 60.205 58.000 0.034 0.000 1.245 310 F CB 0.017 39.091 39.000 0.124 0.000 0.995 310 F HN 0.346 nan 8.300 nan 0.000 0.481 311 A N -0.778 122.166 122.820 0.207 0.000 1.986 311 A HA -0.228 4.091 4.320 -0.002 0.000 0.220 311 A C 1.898 179.463 177.584 -0.032 0.000 1.171 311 A CA 1.907 54.008 52.037 0.107 0.000 0.640 311 A CB -0.460 18.614 19.000 0.123 0.000 0.811 311 A HN 0.543 nan 8.150 nan 0.000 0.451 312 Q N -1.302 118.463 119.800 -0.057 0.000 2.217 312 Q HA 0.079 4.418 4.340 -0.002 0.000 0.217 312 Q C 1.491 177.410 176.000 -0.134 0.000 0.844 312 Q CA 1.116 56.871 55.803 -0.081 0.000 0.957 312 Q CB 0.332 29.037 28.738 -0.055 0.000 1.127 312 Q HN 0.874 nan 8.270 nan 0.000 0.503 313 T N -3.404 111.025 114.554 -0.208 0.000 3.166 313 T HA 0.010 4.359 4.350 -0.002 0.000 0.182 313 T C 1.972 176.467 174.700 -0.343 0.000 0.810 313 T CA 0.647 62.592 62.100 -0.259 0.000 1.441 313 T CB -0.759 67.942 68.868 -0.279 0.000 2.201 313 T HN 0.143 nan 8.240 nan 0.000 0.414 314 C N 2.757 121.730 119.300 -0.545 0.000 2.403 314 C HA 0.235 4.693 4.460 -0.002 0.000 0.277 314 C C 3.367 178.089 174.990 -0.447 0.000 1.248 314 C CA 0.685 59.387 59.018 -0.525 0.000 1.762 314 C CB -1.918 25.336 27.740 -0.809 0.000 2.014 314 C HN 0.813 nan 8.230 nan 0.000 0.486 315 A N 0.976 123.382 122.820 -0.689 0.000 2.121 315 A HA -0.149 4.170 4.320 -0.002 0.000 0.218 315 A C 1.794 179.296 177.584 -0.136 0.000 1.154 315 A CA 1.657 53.506 52.037 -0.314 0.000 0.679 315 A CB -0.723 18.172 19.000 -0.176 0.000 0.795 315 A HN 0.697 nan 8.150 nan 0.000 0.458 316 N N -1.211 117.395 118.700 -0.157 0.000 2.289 316 N HA -0.119 4.620 4.740 -0.002 0.000 0.184 316 N C 1.131 176.582 175.510 -0.098 0.000 1.016 316 N CA 1.867 54.855 53.050 -0.104 0.000 0.872 316 N CB -0.188 38.236 38.487 -0.104 0.000 0.973 316 N HN 0.545 nan 8.380 nan 0.000 0.433 317 C N -2.025 117.203 119.300 -0.120 0.000 3.449 317 C HA 0.283 4.742 4.460 -0.002 0.000 0.404 317 C C 0.128 174.950 174.990 -0.280 0.000 1.383 317 C CA -0.511 58.389 59.018 -0.196 0.000 1.936 317 C CB -0.489 27.105 27.740 -0.244 0.000 2.738 317 C HN 0.366 nan 8.230 nan 0.000 0.663 318 H N 0.965 120.008 119.070 -0.045 0.000 2.529 318 H HA 0.269 4.824 4.556 -0.002 0.000 0.348 318 H C 0.833 176.189 175.328 0.046 0.000 1.152 318 H CA 0.595 56.650 56.048 0.012 0.000 1.202 318 H CB 1.788 31.573 29.762 0.038 0.000 1.562 318 H HN 0.246 nan 8.280 nan 0.000 0.515 319 T N -0.322 114.349 114.554 0.194 0.000 3.057 319 T HA 0.016 4.365 4.350 -0.002 0.000 0.254 319 T C 0.621 175.433 174.700 0.186 0.000 1.094 319 T CA -0.185 62.006 62.100 0.151 0.000 1.088 319 T CB 0.280 69.205 68.868 0.095 0.000 0.934 319 T HN 0.361 nan 8.240 nan 0.000 0.497 320 Q N 2.460 122.399 119.800 0.230 0.000 2.395 320 Q HA 0.308 4.647 4.340 -0.002 0.000 0.271 320 Q C -0.359 175.787 176.000 0.243 0.000 1.026 320 Q CA -0.041 55.880 55.803 0.197 0.000 0.900 320 Q CB 0.199 29.039 28.738 0.170 0.000 1.266 320 Q HN 0.340 nan 8.270 nan 0.000 0.430 321 D N 0.940 121.399 120.400 0.098 0.000 2.378 321 D HA -0.047 4.592 4.640 -0.002 0.000 0.238 321 D C 0.846 176.965 176.300 -0.301 0.000 1.180 321 D CA 0.006 53.983 54.000 -0.037 0.000 0.895 321 D CB 0.616 41.379 40.800 -0.062 0.000 1.192 321 D HN 0.495 nan 8.370 nan 0.000 0.438 322 K N 1.054 120.975 120.400 -0.800 0.000 2.032 322 K HA -0.226 4.093 4.320 -0.002 0.000 0.209 322 K C 1.704 177.995 176.600 -0.515 0.000 1.048 322 K CA 1.549 57.069 56.287 -1.278 0.000 0.927 322 K CB -0.125 31.723 32.500 -1.088 0.000 0.712 322 K HN 0.419 nan 8.250 nan 0.000 0.441 323 A N 0.907 123.530 122.820 -0.328 0.000 1.940 323 A HA -0.126 4.193 4.320 -0.002 0.000 0.219 323 A C 2.321 179.812 177.584 -0.155 0.000 1.176 323 A CA 1.956 53.863 52.037 -0.217 0.000 0.631 323 A CB -0.829 18.080 19.000 -0.151 0.000 0.814 323 A HN 0.524 nan 8.150 nan 0.000 0.446 324 A N -0.752 122.003 122.820 -0.108 0.000 1.877 324 A HA 0.010 4.329 4.320 -0.002 0.000 0.216 324 A C 2.010 179.589 177.584 -0.009 0.000 1.186 324 A CA 1.700 53.712 52.037 -0.042 0.000 0.620 324 A CB -0.530 18.466 19.000 -0.006 0.000 0.822 324 A HN 0.390 nan 8.150 nan 0.000 0.443 325 L N -0.065 121.179 121.223 0.036 0.000 2.093 325 L HA -0.154 4.185 4.340 -0.002 0.000 0.208 325 L C 2.641 179.585 176.870 0.123 0.000 1.085 325 L CA 1.809 56.745 54.840 0.161 0.000 0.755 325 L CB -1.157 41.131 42.059 0.381 0.000 0.904 325 L HN 0.482 nan 8.230 nan 0.000 0.435 326 Q N -0.796 118.915 119.800 -0.148 0.000 2.096 326 Q HA -0.280 4.059 4.340 -0.002 0.000 0.204 326 Q C 2.225 178.105 176.000 -0.199 0.000 0.982 326 Q CA 1.769 57.288 55.803 -0.474 0.000 0.850 326 Q CB -0.146 28.208 28.738 -0.641 0.000 0.901 326 Q HN 0.421 nan 8.270 nan 0.000 0.422 327 K N 0.354 120.682 120.400 -0.120 0.000 2.026 327 K HA -0.145 4.173 4.320 -0.002 0.000 0.208 327 K C 1.988 178.579 176.600 -0.014 0.000 1.048 327 K CA 1.168 57.416 56.287 -0.065 0.000 0.929 327 K CB 0.052 32.519 32.500 -0.054 0.000 0.713 327 K HN 0.006 nan 8.250 nan 0.000 0.439 328 V N 0.717 120.642 119.914 0.018 0.000 2.255 328 V HA -0.256 3.863 4.120 -0.002 0.000 0.247 328 V C 2.336 178.480 176.094 0.084 0.000 1.051 328 V CA 1.758 64.088 62.300 0.051 0.000 1.018 328 V CB -0.343 31.519 31.823 0.065 0.000 0.641 328 V HN 0.170 nan 8.190 nan 0.000 0.445 329 V N 0.411 120.402 119.914 0.127 0.000 2.332 329 V HA -0.287 3.831 4.120 -0.002 0.000 0.248 329 V C 2.730 178.927 176.094 0.173 0.000 1.055 329 V CA 2.099 64.522 62.300 0.206 0.000 1.038 329 V CB -1.280 30.741 31.823 0.330 0.000 0.651 329 V HN 0.569 nan 8.190 nan 0.000 0.450 330 A N -0.463 122.392 122.820 0.058 0.000 1.940 330 A HA -0.294 4.025 4.320 -0.002 0.000 0.219 330 A C 2.294 179.877 177.584 -0.002 0.000 1.176 330 A CA 2.094 54.129 52.037 -0.004 0.000 0.631 330 A CB -0.511 18.459 19.000 -0.050 0.000 0.814 330 A HN 0.655 nan 8.150 nan 0.000 0.446 331 E N -0.634 119.576 120.200 0.017 0.000 2.051 331 E HA -0.234 4.114 4.350 -0.002 0.000 0.192 331 E C 2.201 178.821 176.600 0.034 0.000 0.991 331 E CA 1.164 57.575 56.400 0.018 0.000 0.799 331 E CB -0.036 29.676 29.700 0.021 0.000 0.748 331 E HN 0.445 nan 8.360 nan 0.000 0.449 332 R N 0.774 121.316 120.500 0.071 0.000 2.096 332 R HA -0.093 4.246 4.340 -0.002 0.000 0.235 332 R C 2.264 178.614 176.300 0.083 0.000 1.127 332 R CA 1.508 57.667 56.100 0.097 0.000 0.968 332 R CB -0.267 30.121 30.300 0.146 0.000 0.861 332 R HN 0.092 nan 8.270 nan 0.000 0.440 333 K N 0.072 120.484 120.400 0.019 0.000 2.032 333 K HA -0.262 4.057 4.320 -0.002 0.000 0.209 333 K C 2.088 178.631 176.600 -0.095 0.000 1.048 333 K CA 1.801 57.962 56.287 -0.210 0.000 0.927 333 K CB 0.013 32.228 32.500 -0.474 0.000 0.712 333 K HN -0.002 nan 8.250 nan 0.000 0.441 334 Q N 0.444 120.215 119.800 -0.049 0.000 2.079 334 Q HA -0.066 4.273 4.340 -0.002 0.000 0.200 334 Q C 1.900 177.901 176.000 0.002 0.000 0.974 334 Q CA 2.079 57.868 55.803 -0.023 0.000 0.840 334 Q CB -0.237 28.490 28.738 -0.017 0.000 0.898 334 Q HN 0.227 nan 8.270 nan 0.000 0.430 335 S N -0.118 115.590 115.700 0.014 0.000 2.359 335 S HA -0.120 4.349 4.470 -0.002 0.000 0.224 335 S C 1.842 176.463 174.600 0.035 0.000 1.035 335 S CA 1.471 59.687 58.200 0.026 0.000 1.018 335 S CB -0.337 62.883 63.200 0.034 0.000 0.876 335 S HN 0.431 nan 8.310 nan 0.000 0.448 336 I N 1.735 122.330 120.570 0.042 0.000 2.286 336 I HA -0.158 4.011 4.170 -0.002 0.000 0.245 336 I C 2.473 178.623 176.117 0.055 0.000 1.104 336 I CA 0.830 62.163 61.300 0.055 0.000 1.397 336 I CB -0.367 37.678 38.000 0.074 0.000 1.072 336 I HN 0.368 nan 8.210 nan 0.000 0.417 337 N N 0.863 119.584 118.700 0.035 0.000 2.104 337 N HA -0.222 4.517 4.740 -0.002 0.000 0.190 337 N C 1.375 176.917 175.510 0.053 0.000 1.024 337 N CA 1.655 54.732 53.050 0.045 0.000 0.853 337 N CB 0.011 38.508 38.487 0.018 0.000 1.008 337 N HN 0.265 nan 8.380 nan 0.000 0.424 338 D N 0.980 121.403 120.400 0.038 0.000 2.097 338 D HA -0.152 4.487 4.640 -0.002 0.000 0.195 338 D C 1.978 178.306 176.300 0.047 0.000 0.989 338 D CA 0.568 54.590 54.000 0.036 0.000 0.827 338 D CB -0.409 40.406 40.800 0.025 0.000 0.966 338 D HN 0.235 nan 8.370 nan 0.000 0.456 339 L N 1.336 122.592 121.223 0.054 0.000 2.056 339 L HA -0.115 4.224 4.340 -0.002 0.000 0.207 339 L C 2.120 179.048 176.870 0.096 0.000 1.078 339 L CA 1.689 56.567 54.840 0.064 0.000 0.749 339 L CB -0.552 41.544 42.059 0.061 0.000 0.901 339 L HN -0.096 nan 8.230 nan 0.000 0.433 340 K N -0.509 119.966 120.400 0.126 0.000 2.032 340 K HA -0.212 4.107 4.320 -0.002 0.000 0.209 340 K C 1.996 178.699 176.600 0.171 0.000 1.048 340 K CA 1.913 58.329 56.287 0.215 0.000 0.927 340 K CB -0.171 32.455 32.500 0.210 0.000 0.712 340 K HN 0.286 nan 8.250 nan 0.000 0.441 341 I N 1.971 122.604 120.570 0.105 0.000 2.226 341 I HA -0.246 3.923 4.170 -0.002 0.000 0.245 341 I C 2.148 178.276 176.117 0.019 0.000 1.100 341 I CA 1.491 62.823 61.300 0.053 0.000 1.374 341 I CB -0.940 37.086 38.000 0.043 0.000 1.057 341 I HN 0.268 nan 8.210 nan 0.000 0.413 342 K N 0.379 120.798 120.400 0.032 0.000 2.032 342 K HA -0.159 4.160 4.320 -0.002 0.000 0.209 342 K C 2.126 178.727 176.600 0.002 0.000 1.048 342 K CA 1.430 57.730 56.287 0.022 0.000 0.927 342 K CB -0.296 32.221 32.500 0.029 0.000 0.712 342 K HN 0.152 nan 8.250 nan 0.000 0.441 343 V N 1.783 121.703 119.914 0.010 0.000 2.295 343 V HA -0.243 3.876 4.120 -0.002 0.000 0.246 343 V C 2.022 178.002 176.094 -0.189 0.000 1.049 343 V CA 1.815 64.095 62.300 -0.034 0.000 1.024 343 V CB -0.485 31.380 31.823 0.069 0.000 0.648 343 V HN 0.340 nan 8.190 nan 0.000 0.447 344 E N -0.049 119.988 120.200 -0.272 0.000 2.077 344 E HA -0.242 4.106 4.350 -0.002 0.000 0.193 344 E C 1.999 178.458 176.600 -0.236 0.000 0.989 344 E CA 1.464 57.607 56.400 -0.429 0.000 0.800 344 E CB -0.229 29.258 29.700 -0.354 0.000 0.746 344 E HN 0.595 nan 8.360 nan 0.000 0.452 345 D N 0.616 120.947 120.400 -0.115 0.000 2.104 345 D HA -0.165 4.474 4.640 -0.002 0.000 0.194 345 D C 2.078 178.398 176.300 0.033 0.000 0.994 345 D CA 0.927 54.898 54.000 -0.049 0.000 0.830 345 D CB -0.196 40.616 40.800 0.020 0.000 0.959 345 D HN 0.142 nan 8.370 nan 0.000 0.452 346 Q N 0.137 119.955 119.800 0.030 0.000 2.096 346 Q HA -0.101 4.238 4.340 -0.002 0.000 0.204 346 Q C 2.664 178.662 176.000 -0.004 0.000 0.982 346 Q CA 0.691 56.523 55.803 0.049 0.000 0.850 346 Q CB -0.399 28.336 28.738 -0.004 0.000 0.901 346 Q HN 0.395 nan 8.270 nan 0.000 0.422 347 L N -0.103 121.053 121.223 -0.111 0.000 2.093 347 L HA -0.148 4.191 4.340 -0.002 0.000 0.208 347 L C 2.491 179.324 176.870 -0.062 0.000 1.085 347 L CA 0.568 55.309 54.840 -0.165 0.000 0.755 347 L CB -0.476 41.411 42.059 -0.287 0.000 0.904 347 L HN 0.020 nan 8.230 nan 0.000 0.435 348 V N -0.726 119.153 119.914 -0.058 0.000 2.287 348 V HA -0.332 3.787 4.120 -0.002 0.000 0.248 348 V C 2.545 178.710 176.094 0.118 0.000 1.053 348 V CA 1.745 64.059 62.300 0.024 0.000 1.027 348 V CB -0.788 30.996 31.823 -0.065 0.000 0.646 348 V HN 0.460 nan 8.190 nan 0.000 0.447 349 H N 0.139 119.265 119.070 0.094 0.000 2.321 349 H HA -0.106 4.449 4.556 -0.002 0.000 0.300 349 H C 2.407 177.772 175.328 0.062 0.000 1.087 349 H CA 1.848 57.951 56.048 0.092 0.000 1.319 349 H CB -0.516 29.259 29.762 0.020 0.000 1.379 349 H HN 0.461 nan 8.280 nan 0.000 0.501 350 A N 1.354 124.226 122.820 0.086 0.000 1.883 350 A HA -0.221 4.097 4.320 -0.002 0.000 0.217 350 A C 2.166 179.687 177.584 -0.105 0.000 1.186 350 A CA 1.663 53.664 52.037 -0.059 0.000 0.624 350 A CB -0.710 18.182 19.000 -0.180 0.000 0.822 350 A HN 0.473 nan 8.150 nan 0.000 0.444 351 H N -2.061 116.964 119.070 -0.074 0.000 2.357 351 H HA -0.079 4.476 4.556 -0.002 0.000 0.301 351 H C 1.942 177.157 175.328 -0.189 0.000 1.082 351 H CA 1.712 57.650 56.048 -0.183 0.000 1.342 351 H CB -0.392 29.184 29.762 -0.309 0.000 1.389 351 H HN 0.569 nan 8.280 nan 0.000 0.511 352 F N 1.396 121.399 119.950 0.087 0.000 2.234 352 F HA -0.079 4.447 4.527 -0.002 0.000 0.299 352 F C 2.471 178.289 175.800 0.031 0.000 1.087 352 F CA 0.878 58.906 58.000 0.047 0.000 1.340 352 F CB -0.098 38.918 39.000 0.026 0.000 1.031 352 F HN 0.165 nan 8.300 nan 0.000 0.500 353 E N -0.118 120.195 120.200 0.190 0.000 2.107 353 E HA -0.134 4.215 4.350 -0.002 0.000 0.191 353 E C 2.417 179.039 176.600 0.037 0.000 0.982 353 E CA 0.894 57.348 56.400 0.090 0.000 0.809 353 E CB -0.296 29.436 29.700 0.054 0.000 0.756 353 E HN 0.338 nan 8.360 nan 0.000 0.459 354 A N 1.813 124.639 122.820 0.011 0.000 1.902 354 A HA -0.254 4.064 4.320 -0.002 0.000 0.217 354 A C 2.072 179.657 177.584 0.001 0.000 1.181 354 A CA 1.690 53.717 52.037 -0.017 0.000 0.623 354 A CB -0.404 18.567 19.000 -0.048 0.000 0.818 354 A HN 0.075 nan 8.150 nan 0.000 0.443 355 K N -0.311 120.100 120.400 0.019 0.000 2.063 355 K HA -0.121 4.197 4.320 -0.002 0.000 0.208 355 K C 2.155 178.787 176.600 0.054 0.000 1.048 355 K CA 1.294 57.600 56.287 0.032 0.000 0.928 355 K CB -0.346 32.186 32.500 0.053 0.000 0.713 355 K HN 0.368 nan 8.250 nan 0.000 0.442 356 A N 1.040 123.905 122.820 0.074 0.000 1.902 356 A HA -0.118 4.201 4.320 -0.002 0.000 0.217 356 A C 2.328 179.925 177.584 0.022 0.000 1.181 356 A CA 1.921 53.991 52.037 0.056 0.000 0.623 356 A CB -0.807 18.224 19.000 0.052 0.000 0.818 356 A HN 0.498 nan 8.150 nan 0.000 0.443 357 A N -0.321 122.503 122.820 0.007 0.000 1.902 357 A HA -0.041 4.278 4.320 -0.002 0.000 0.217 357 A C 2.191 179.772 177.584 -0.004 0.000 1.181 357 A CA 1.500 53.532 52.037 -0.008 0.000 0.623 357 A CB -0.618 18.370 19.000 -0.019 0.000 0.818 357 A HN 0.469 nan 8.150 nan 0.000 0.443 358 L N -0.443 120.779 121.223 -0.002 0.000 2.017 358 L HA -0.210 4.129 4.340 -0.002 0.000 0.208 358 L C 2.043 178.917 176.870 0.005 0.000 1.073 358 L CA 1.551 56.389 54.840 -0.003 0.000 0.745 358 L CB -0.657 41.398 42.059 -0.006 0.000 0.894 358 L HN 0.302 nan 8.230 nan 0.000 0.432 359 D N 0.120 120.529 120.400 0.016 0.000 2.218 359 D HA -0.136 4.503 4.640 -0.002 0.000 0.204 359 D C 1.871 178.182 176.300 0.018 0.000 0.976 359 D CA 1.356 55.369 54.000 0.022 0.000 0.853 359 D CB 0.031 40.853 40.800 0.037 0.000 0.939 359 D HN 0.330 nan 8.370 nan 0.000 0.481 360 A N -0.615 122.214 122.820 0.014 0.000 2.307 360 A HA 0.471 4.790 4.320 -0.002 0.000 0.218 360 A C 1.605 179.191 177.584 0.004 0.000 1.228 360 A CA 0.789 52.832 52.037 0.011 0.000 0.857 360 A CB -0.082 18.922 19.000 0.007 0.000 0.897 360 A HN 0.211 nan 8.150 nan 0.000 0.495 361 G N -1.724 107.078 108.800 0.002 0.000 2.131 361 G HA2 0.129 4.088 3.960 -0.002 0.000 0.223 361 G HA3 0.129 4.088 3.960 -0.002 0.000 0.223 361 G C 0.422 175.318 174.900 -0.006 0.000 0.990 361 G CA 0.094 45.194 45.100 -0.001 0.000 0.671 361 G HN 1.606 nan 8.290 nan 0.000 0.521 362 A N 0.744 123.559 122.820 -0.009 0.000 2.565 362 A HA 0.567 4.885 4.320 -0.002 0.000 0.237 362 A C 1.232 178.806 177.584 -0.017 0.000 1.053 362 A CA 1.463 53.491 52.037 -0.015 0.000 0.755 362 A CB 0.036 19.025 19.000 -0.019 0.000 0.980 362 A HN 1.904 nan 8.150 nan 0.000 0.506 363 T N 0.258 114.801 114.554 -0.018 0.000 2.816 363 T HA 0.316 4.665 4.350 -0.002 0.000 0.282 363 T C 0.830 175.515 174.700 -0.025 0.000 0.993 363 T CA 0.158 62.246 62.100 -0.019 0.000 0.994 363 T CB 0.715 69.573 68.868 -0.017 0.000 1.025 363 T HN 0.664 nan 8.240 nan 0.000 0.529 364 E N 0.415 120.599 120.200 -0.027 0.000 2.110 364 E HA -0.101 4.248 4.350 -0.002 0.000 0.193 364 E C 2.454 179.033 176.600 -0.035 0.000 0.988 364 E CA 1.119 57.499 56.400 -0.034 0.000 0.804 364 E CB -0.415 29.265 29.700 -0.033 0.000 0.745 364 E HN 0.777 nan 8.360 nan 0.000 0.458 365 A N 1.382 124.184 122.820 -0.029 0.000 1.902 365 A HA -0.254 4.064 4.320 -0.002 0.000 0.217 365 A C 1.925 179.492 177.584 -0.029 0.000 1.181 365 A CA 1.579 53.599 52.037 -0.028 0.000 0.623 365 A CB -0.403 18.584 19.000 -0.022 0.000 0.818 365 A HN 0.165 nan 8.150 nan 0.000 0.443 366 E N -1.049 119.134 120.200 -0.028 0.000 2.106 366 E HA -0.136 4.213 4.350 -0.002 0.000 0.192 366 E C 1.976 178.555 176.600 -0.035 0.000 0.984 366 E CA 1.172 57.555 56.400 -0.028 0.000 0.806 366 E CB -0.161 29.524 29.700 -0.025 0.000 0.750 366 E HN 0.455 nan 8.360 nan 0.000 0.458 367 M N 0.509 120.085 119.600 -0.040 0.000 2.288 367 M HA -0.061 4.418 4.480 -0.002 0.000 0.266 367 M C 2.091 178.354 176.300 -0.061 0.000 1.072 367 M CA 1.062 56.332 55.300 -0.050 0.000 1.132 367 M CB -0.564 32.005 32.600 -0.052 0.000 1.386 367 M HN -0.115 nan 8.290 nan 0.000 0.432 368 K N 1.262 121.628 120.400 -0.058 0.000 2.034 368 K HA -0.146 4.173 4.320 -0.002 0.000 0.214 368 K C -1.032 175.526 176.600 -0.069 0.000 1.051 368 K CA 1.876 58.123 56.287 -0.067 0.000 0.931 368 K CB -1.558 30.909 32.500 -0.056 0.000 0.715 368 K HN 0.126 nan 8.250 nan 0.000 0.446 369 P HA -0.069 nan 4.420 nan 0.000 0.218 369 P C 1.102 178.368 177.300 -0.056 0.000 1.149 369 P CA 1.213 64.287 63.100 -0.044 0.000 0.817 369 P CB 0.037 31.719 31.700 -0.030 0.000 0.785 370 I N -0.821 119.711 120.570 -0.064 0.000 2.202 370 I HA -0.261 3.908 4.170 -0.002 0.000 0.242 370 I C 2.456 178.507 176.117 -0.109 0.000 1.091 370 I CA 1.523 62.777 61.300 -0.077 0.000 1.368 370 I CB -0.648 37.308 38.000 -0.072 0.000 1.058 370 I HN -0.058 nan 8.210 nan 0.000 0.410 371 Q N 0.492 120.220 119.800 -0.120 0.000 2.084 371 Q HA -0.230 4.109 4.340 -0.002 0.000 0.202 371 Q C 1.808 177.687 176.000 -0.202 0.000 0.978 371 Q CA 1.628 57.337 55.803 -0.157 0.000 0.844 371 Q CB -0.153 28.497 28.738 -0.147 0.000 0.898 371 Q HN 0.454 nan 8.270 nan 0.000 0.426 372 D N 0.809 121.095 120.400 -0.190 0.000 2.116 372 D HA -0.169 4.470 4.640 -0.002 0.000 0.193 372 D C 1.427 177.552 176.300 -0.291 0.000 0.998 372 D CA 1.286 55.118 54.000 -0.282 0.000 0.836 372 D CB -0.290 40.423 40.800 -0.145 0.000 0.951 372 D HN 0.199 nan 8.370 nan 0.000 0.449 373 D N 0.090 120.423 120.400 -0.111 0.000 2.117 373 D HA -0.074 4.565 4.640 -0.002 0.000 0.197 373 D C 2.339 178.602 176.300 -0.061 0.000 0.987 373 D CA 0.366 54.351 54.000 -0.026 0.000 0.829 373 D CB -0.262 40.526 40.800 -0.020 0.000 0.961 373 D HN 0.277 nan 8.370 nan 0.000 0.460 374 I N 0.629 121.116 120.570 -0.137 0.000 2.179 374 I HA -0.238 3.931 4.170 -0.002 0.000 0.242 374 I C 2.649 178.689 176.117 -0.128 0.000 1.088 374 I CA 0.823 62.014 61.300 -0.182 0.000 1.357 374 I CB -0.203 37.620 38.000 -0.295 0.000 1.051 374 I HN -0.054 nan 8.210 nan 0.000 0.409 375 R N 0.610 120.998 120.500 -0.187 0.000 2.096 375 R HA -0.234 4.104 4.340 -0.002 0.000 0.240 375 R C 2.271 178.569 176.300 -0.003 0.000 1.139 375 R CA 2.167 58.157 56.100 -0.184 0.000 0.952 375 R CB -0.464 29.621 30.300 -0.358 0.000 0.854 375 R HN 0.478 nan 8.270 nan 0.000 0.436 376 H N -0.660 118.447 119.070 0.060 0.000 2.333 376 H HA 0.013 4.568 4.556 -0.002 0.000 0.302 376 H C 2.163 177.600 175.328 0.182 0.000 1.075 376 H CA 0.923 57.058 56.048 0.146 0.000 1.348 376 H CB -0.024 29.793 29.762 0.092 0.000 1.393 376 H HN 0.443 nan 8.280 nan 0.000 0.509 377 A N 0.925 123.877 122.820 0.221 0.000 1.892 377 A HA -0.316 4.003 4.320 -0.002 0.000 0.218 377 A C 2.204 179.913 177.584 0.209 0.000 1.188 377 A CA 2.145 54.276 52.037 0.156 0.000 0.631 377 A CB -0.710 18.321 19.000 0.053 0.000 0.822 377 A HN 0.496 nan 8.150 nan 0.000 0.447 378 Q N -1.622 118.302 119.800 0.207 0.000 2.123 378 Q HA -0.157 4.182 4.340 -0.002 0.000 0.199 378 Q C 2.002 178.286 176.000 0.474 0.000 0.966 378 Q CA 1.225 57.227 55.803 0.330 0.000 0.845 378 Q CB -0.276 28.617 28.738 0.258 0.000 0.907 378 Q HN 0.873 nan 8.270 nan 0.000 0.439 379 W N 1.391 122.811 121.300 0.201 0.000 2.335 379 W HA -0.259 4.400 4.660 -0.002 0.000 0.311 379 W C 1.552 178.168 176.519 0.161 0.000 1.213 379 W CA 1.567 59.010 57.345 0.163 0.000 1.274 379 W CB -0.071 29.474 29.460 0.141 0.000 1.148 379 W HN 0.140 nan 8.180 nan 0.000 0.498 380 R N -0.740 119.792 120.500 0.053 0.000 2.081 380 R HA -0.226 4.113 4.340 -0.002 0.000 0.235 380 R C 2.042 178.298 176.300 -0.074 0.000 1.131 380 R CA 2.275 58.315 56.100 -0.099 0.000 0.960 380 R CB -1.370 28.973 30.300 0.072 0.000 0.856 380 R HN 0.356 nan 8.270 nan 0.000 0.436 381 W N 2.394 123.645 121.300 -0.081 0.000 2.354 381 W HA -0.215 4.444 4.660 -0.002 0.000 0.315 381 W C 1.725 178.191 176.519 -0.089 0.000 1.206 381 W CA 1.709 59.018 57.345 -0.060 0.000 1.290 381 W CB -0.436 29.013 29.460 -0.019 0.000 1.152 381 W HN -0.005 nan 8.180 nan 0.000 0.489 382 D N 0.350 120.522 120.400 -0.381 0.000 2.097 382 D HA -0.210 4.429 4.640 -0.002 0.000 0.195 382 D C 2.164 178.066 176.300 -0.663 0.000 0.989 382 D CA 1.716 55.241 54.000 -0.792 0.000 0.827 382 D CB -0.603 40.100 40.800 -0.162 0.000 0.966 382 D HN 0.221 nan 8.370 nan 0.000 0.456 383 L N 0.503 121.310 121.223 -0.695 0.000 2.131 383 L HA -0.044 4.295 4.340 -0.002 0.000 0.210 383 L C 2.201 178.831 176.870 -0.400 0.000 1.092 383 L CA 1.734 56.190 54.840 -0.639 0.000 0.759 383 L CB -0.663 40.848 42.059 -0.913 0.000 0.903 383 L HN 0.034 nan 8.230 nan 0.000 0.435 384 A N -0.173 122.421 122.820 -0.377 0.000 1.933 384 A HA -0.124 4.194 4.320 -0.002 0.000 0.218 384 A C 1.798 179.247 177.584 -0.225 0.000 1.175 384 A CA 2.056 53.950 52.037 -0.238 0.000 0.628 384 A CB -0.668 18.233 19.000 -0.164 0.000 0.814 384 A HN 0.575 nan 8.150 nan 0.000 0.444 385 I N -4.701 115.646 120.570 -0.371 0.000 4.240 385 I HA 0.536 4.705 4.170 -0.002 0.000 0.331 385 I C 1.624 177.566 176.117 -0.291 0.000 1.381 385 I CA -0.060 61.070 61.300 -0.283 0.000 1.136 385 I CB -0.381 37.460 38.000 -0.266 0.000 1.137 385 I HN 0.019 nan 8.210 nan 0.000 0.411 386 A N 0.355 122.976 122.820 -0.333 0.000 2.070 386 A HA 0.020 4.339 4.320 -0.002 0.000 0.220 386 A C 1.616 179.094 177.584 -0.176 0.000 1.159 386 A CA 1.190 53.076 52.037 -0.252 0.000 0.656 386 A CB -0.606 18.227 19.000 -0.278 0.000 0.800 386 A HN 0.437 nan 8.150 nan 0.000 0.453 387 S N -0.962 114.679 115.700 -0.098 0.000 2.465 387 S HA 0.331 4.799 4.470 -0.002 0.000 0.279 387 S C 0.498 175.084 174.600 -0.024 0.000 1.201 387 S CA -0.484 57.733 58.200 0.028 0.000 1.053 387 S CB 0.053 63.344 63.200 0.151 0.000 0.953 387 S HN 0.542 nan 8.310 nan 0.000 0.488 388 H N 3.015 122.213 119.070 0.213 0.000 2.563 388 H HA 0.157 4.711 4.556 -0.002 0.000 0.272 388 H C 1.846 177.283 175.328 0.182 0.000 1.005 388 H CA 0.855 57.024 56.048 0.201 0.000 1.171 388 H CB 0.305 30.181 29.762 0.189 0.000 1.351 388 H HN 0.685 nan 8.280 nan 0.000 0.602 389 G N -0.350 108.535 108.800 0.143 0.000 3.126 389 G HA2 -0.042 3.917 3.960 -0.002 0.000 0.224 389 G HA3 -0.042 3.917 3.960 -0.002 0.000 0.224 389 G C 1.350 175.994 174.900 -0.427 0.000 1.142 389 G CA -0.131 44.808 45.100 -0.269 0.000 0.759 389 G HN 0.280 nan 8.290 nan 0.000 0.550 390 I N 1.899 122.444 120.570 -0.041 0.000 2.264 390 I HA -0.210 3.959 4.170 -0.002 0.000 0.248 390 I C 2.533 178.634 176.117 -0.027 0.000 1.111 390 I CA 1.791 63.102 61.300 0.019 0.000 1.382 390 I CB -0.221 37.818 38.000 0.064 0.000 1.060 390 I HN 0.533 nan 8.210 nan 0.000 0.418 391 H N -2.033 117.037 119.070 0.000 0.000 2.521 391 H HA -0.070 4.485 4.556 -0.002 0.000 0.286 391 H C 1.844 177.186 175.328 0.024 0.000 1.034 391 H CA 1.463 57.523 56.048 0.021 0.000 1.278 391 H CB -0.510 29.271 29.762 0.031 0.000 1.386 391 H HN 0.432 nan 8.280 nan 0.000 0.567 392 M N 0.222 119.497 119.600 -0.542 0.000 2.556 392 M HA 0.115 4.594 4.480 -0.002 0.000 0.259 392 M C 1.592 177.851 176.300 -0.070 0.000 1.175 392 M CA 1.475 56.589 55.300 -0.311 0.000 1.202 392 M CB -0.130 32.183 32.600 -0.478 0.000 1.298 392 M HN 0.319 nan 8.290 nan 0.000 0.492 393 H N -0.249 118.816 119.070 -0.009 0.000 2.395 393 H HA 0.367 4.922 4.556 -0.002 0.000 0.299 393 H C 0.198 175.578 175.328 0.086 0.000 1.070 393 H CA 0.629 56.735 56.048 0.097 0.000 1.356 393 H CB 0.125 29.970 29.762 0.138 0.000 1.401 393 H HN 0.459 nan 8.280 nan 0.000 0.524 394 A N 0.059 122.972 122.820 0.154 0.000 3.411 394 A HA 0.174 4.493 4.320 -0.002 0.000 0.238 394 A C -2.088 175.530 177.584 0.055 0.000 1.140 394 A CA -0.846 51.239 52.037 0.080 0.000 0.980 394 A CB 0.329 19.359 19.000 0.049 0.000 1.371 394 A HN 0.005 nan 8.150 nan 0.000 0.700 395 P HA -0.230 nan 4.420 nan 0.000 0.215 395 P C 1.422 178.748 177.300 0.045 0.000 1.153 395 P CA 1.856 64.995 63.100 0.065 0.000 0.853 395 P CB 0.194 31.941 31.700 0.079 0.000 0.788 396 E N 0.996 121.214 120.200 0.030 0.000 2.153 396 E HA -0.231 4.118 4.350 -0.002 0.000 0.194 396 E C 1.896 178.501 176.600 0.009 0.000 0.988 396 E CA 1.456 57.865 56.400 0.016 0.000 0.811 396 E CB -0.749 28.954 29.700 0.005 0.000 0.746 396 E HN 0.180 nan 8.360 nan 0.000 0.466 397 E N 1.185 121.388 120.200 0.004 0.000 2.072 397 E HA -0.029 4.320 4.350 -0.002 0.000 0.190 397 E C 2.163 178.762 176.600 -0.003 0.000 0.982 397 E CA 1.649 58.045 56.400 -0.006 0.000 0.803 397 E CB -0.810 28.880 29.700 -0.016 0.000 0.755 397 E HN 0.347 nan 8.360 nan 0.000 0.453 398 G N 0.813 109.619 108.800 0.009 0.000 2.440 398 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.218 398 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.218 398 G C 1.615 176.523 174.900 0.013 0.000 1.154 398 G CA 1.014 46.118 45.100 0.006 0.000 0.767 398 G HN 0.304 nan 8.290 nan 0.000 0.552 399 L N -0.402 120.836 121.223 0.025 0.000 2.027 399 L HA 0.005 4.344 4.340 -0.002 0.000 0.206 399 L C 2.944 179.828 176.870 0.023 0.000 1.074 399 L CA 1.190 56.048 54.840 0.030 0.000 0.745 399 L CB -0.382 41.696 42.059 0.031 0.000 0.898 399 L HN 0.174 nan 8.230 nan 0.000 0.433 400 R N 0.261 120.770 120.500 0.014 0.000 2.080 400 R HA -0.214 4.125 4.340 -0.002 0.000 0.236 400 R C 2.360 178.667 176.300 0.012 0.000 1.137 400 R CA 1.891 57.997 56.100 0.010 0.000 0.943 400 R CB -0.240 30.061 30.300 0.002 0.000 0.846 400 R HN 0.246 nan 8.270 nan 0.000 0.431 401 M N 0.488 120.088 119.600 0.001 0.000 2.082 401 M HA -0.230 4.249 4.480 -0.002 0.000 0.258 401 M C 2.319 178.630 176.300 0.018 0.000 1.069 401 M CA 1.751 57.046 55.300 -0.008 0.000 1.102 401 M CB -0.327 32.243 32.600 -0.050 0.000 1.336 401 M HN 0.200 nan 8.290 nan 0.000 0.404 402 L N -0.517 120.726 121.223 0.033 0.000 2.083 402 L HA -0.135 4.204 4.340 -0.002 0.000 0.209 402 L C 2.715 179.626 176.870 0.068 0.000 1.083 402 L CA 1.280 56.165 54.840 0.075 0.000 0.752 402 L CB -1.308 40.803 42.059 0.087 0.000 0.899 402 L HN 0.446 nan 8.230 nan 0.000 0.433 403 G N -0.098 108.730 108.800 0.046 0.000 2.476 403 G HA2 -0.345 3.614 3.960 -0.002 0.000 0.218 403 G HA3 -0.345 3.614 3.960 -0.002 0.000 0.218 403 G C 1.702 176.626 174.900 0.040 0.000 1.164 403 G CA 1.538 46.661 45.100 0.038 0.000 0.768 403 G HN 0.460 nan 8.290 nan 0.000 0.560 404 T N -0.815 113.762 114.554 0.039 0.000 2.867 404 T HA 0.238 4.587 4.350 -0.002 0.000 0.268 404 T C 2.535 177.272 174.700 0.063 0.000 1.057 404 T CA 1.697 63.823 62.100 0.043 0.000 1.136 404 T CB -0.312 68.579 68.868 0.038 0.000 0.874 404 T HN 0.379 nan 8.240 nan 0.000 0.466 405 A N 1.696 124.563 122.820 0.079 0.000 1.877 405 A HA 0.032 4.351 4.320 -0.002 0.000 0.216 405 A C 2.420 180.050 177.584 0.076 0.000 1.186 405 A CA 2.082 54.183 52.037 0.107 0.000 0.620 405 A CB -0.941 18.154 19.000 0.157 0.000 0.822 405 A HN 0.504 nan 8.150 nan 0.000 0.443 406 M N 0.095 119.731 119.600 0.061 0.000 2.108 406 M HA -0.168 4.311 4.480 -0.002 0.000 0.261 406 M C 1.610 177.926 176.300 0.028 0.000 1.066 406 M CA 2.340 57.663 55.300 0.037 0.000 1.107 406 M CB -0.534 32.087 32.600 0.035 0.000 1.356 406 M HN 0.522 nan 8.290 nan 0.000 0.406 407 D N -0.327 120.093 120.400 0.032 0.000 2.106 407 D HA -0.207 4.431 4.640 -0.002 0.000 0.191 407 D C 1.705 178.022 176.300 0.028 0.000 0.997 407 D CA 1.524 55.540 54.000 0.026 0.000 0.834 407 D CB 0.058 40.874 40.800 0.028 0.000 0.956 407 D HN 0.157 nan 8.370 nan 0.000 0.448 408 K N 0.124 120.550 120.400 0.044 0.000 2.155 408 K HA 0.110 4.429 4.320 -0.002 0.000 0.203 408 K C 2.030 178.643 176.600 0.021 0.000 1.052 408 K CA 0.913 57.231 56.287 0.051 0.000 0.948 408 K CB -0.689 31.872 32.500 0.101 0.000 0.728 408 K HN 0.236 nan 8.250 nan 0.000 0.448 409 A N 1.504 124.330 122.820 0.011 0.000 1.902 409 A HA -0.103 4.216 4.320 -0.002 0.000 0.217 409 A C 2.408 179.978 177.584 -0.022 0.000 1.181 409 A CA 2.064 54.088 52.037 -0.021 0.000 0.623 409 A CB -0.629 18.356 19.000 -0.026 0.000 0.818 409 A HN 0.270 nan 8.150 nan 0.000 0.443 410 A N 0.170 122.984 122.820 -0.010 0.000 1.883 410 A HA -0.230 4.088 4.320 -0.002 0.000 0.217 410 A C 1.802 179.377 177.584 -0.016 0.000 1.186 410 A CA 2.096 54.124 52.037 -0.014 0.000 0.624 410 A CB -0.738 18.259 19.000 -0.006 0.000 0.822 410 A HN 0.455 nan 8.150 nan 0.000 0.444 411 D N -0.080 120.315 120.400 -0.008 0.000 2.104 411 D HA -0.072 4.567 4.640 -0.002 0.000 0.194 411 D C 2.273 178.560 176.300 -0.022 0.000 0.994 411 D CA 1.678 55.673 54.000 -0.009 0.000 0.830 411 D CB -0.500 40.303 40.800 0.006 0.000 0.959 411 D HN 0.420 nan 8.370 nan 0.000 0.452 412 A N 0.808 123.609 122.820 -0.031 0.000 1.883 412 A HA -0.207 4.112 4.320 -0.002 0.000 0.217 412 A C 2.180 179.732 177.584 -0.052 0.000 1.186 412 A CA 1.528 53.533 52.037 -0.053 0.000 0.624 412 A CB -0.435 18.515 19.000 -0.082 0.000 0.822 412 A HN 0.140 nan 8.150 nan 0.000 0.444 413 R N -1.225 119.246 120.500 -0.047 0.000 2.115 413 R HA -0.039 4.300 4.340 -0.002 0.000 0.226 413 R C 2.229 178.504 176.300 -0.042 0.000 1.100 413 R CA 1.545 57.618 56.100 -0.045 0.000 0.980 413 R CB -0.572 29.702 30.300 -0.043 0.000 0.875 413 R HN 0.542 nan 8.270 nan 0.000 0.445 414 T N 1.254 115.786 114.554 -0.036 0.000 2.737 414 T HA -0.109 4.239 4.350 -0.002 0.000 0.265 414 T C 1.650 176.331 174.700 -0.032 0.000 1.038 414 T CA 1.170 63.250 62.100 -0.033 0.000 1.144 414 T CB -0.030 68.823 68.868 -0.026 0.000 0.866 414 T HN 0.235 nan 8.240 nan 0.000 0.434 415 K N 0.729 121.110 120.400 -0.031 0.000 2.044 415 K HA -0.036 4.283 4.320 -0.002 0.000 0.210 415 K C 2.275 178.853 176.600 -0.036 0.000 1.049 415 K CA 1.142 57.410 56.287 -0.032 0.000 0.927 415 K CB -0.455 32.025 32.500 -0.033 0.000 0.713 415 K HN 0.256 nan 8.250 nan 0.000 0.443 416 L N 0.414 121.612 121.223 -0.041 0.000 2.042 416 L HA -0.228 4.111 4.340 -0.002 0.000 0.210 416 L C 2.552 179.395 176.870 -0.045 0.000 1.076 416 L CA 1.231 56.046 54.840 -0.043 0.000 0.749 416 L CB -0.491 41.542 42.059 -0.043 0.000 0.893 416 L HN 0.244 nan 8.230 nan 0.000 0.432 417 A N -0.158 122.634 122.820 -0.046 0.000 1.902 417 A HA -0.203 4.116 4.320 -0.002 0.000 0.217 417 A C 2.369 179.926 177.584 -0.045 0.000 1.181 417 A CA 1.461 53.467 52.037 -0.052 0.000 0.623 417 A CB -0.438 18.532 19.000 -0.050 0.000 0.818 417 A HN 0.329 nan 8.150 nan 0.000 0.443 418 R N -1.245 119.233 120.500 -0.037 0.000 2.075 418 R HA -0.084 4.255 4.340 -0.002 0.000 0.232 418 R C 2.142 178.424 176.300 -0.030 0.000 1.126 418 R CA 1.364 57.446 56.100 -0.030 0.000 0.963 418 R CB -0.615 29.670 30.300 -0.025 0.000 0.858 418 R HN 0.488 nan 8.270 nan 0.000 0.435 419 L N 1.382 122.585 121.223 -0.032 0.000 2.017 419 L HA -0.150 4.189 4.340 -0.002 0.000 0.208 419 L C 2.036 178.886 176.870 -0.032 0.000 1.073 419 L CA 1.637 56.459 54.840 -0.030 0.000 0.745 419 L CB -0.526 41.514 42.059 -0.032 0.000 0.894 419 L HN 0.122 nan 8.230 nan 0.000 0.432 420 L N -0.536 120.662 121.223 -0.042 0.000 2.042 420 L HA -0.243 4.096 4.340 -0.002 0.000 0.210 420 L C 2.689 179.531 176.870 -0.047 0.000 1.076 420 L CA 1.345 56.153 54.840 -0.053 0.000 0.749 420 L CB -0.957 41.053 42.059 -0.082 0.000 0.893 420 L HN 0.419 nan 8.230 nan 0.000 0.432 421 A N 0.074 122.868 122.820 -0.043 0.000 1.917 421 A HA -0.269 4.050 4.320 -0.002 0.000 0.219 421 A C 2.397 179.969 177.584 -0.020 0.000 1.182 421 A CA 2.450 54.469 52.037 -0.031 0.000 0.633 421 A CB -1.097 17.887 19.000 -0.027 0.000 0.819 421 A HN 0.554 nan 8.150 nan 0.000 0.448 422 T N -2.990 111.552 114.554 -0.020 0.000 3.007 422 T HA -0.008 4.340 4.350 -0.002 0.000 0.270 422 T C 1.189 175.882 174.700 -0.011 0.000 1.107 422 T CA 1.261 63.352 62.100 -0.014 0.000 1.118 422 T CB -0.119 68.741 68.868 -0.015 0.000 0.889 422 T HN 0.329 nan 8.240 nan 0.000 0.506 423 K N 0.920 121.313 120.400 -0.013 0.000 2.410 423 K HA 0.364 4.683 4.320 -0.002 0.000 0.200 423 K C 1.471 178.071 176.600 -0.001 0.000 1.023 423 K CA 0.438 56.721 56.287 -0.007 0.000 1.149 423 K CB 0.159 32.654 32.500 -0.008 0.000 0.859 423 K HN 0.545 nan 8.250 nan 0.000 0.514 424 G N 1.785 110.584 108.800 -0.001 0.000 2.143 424 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.249 424 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.249 424 G C -0.016 174.896 174.900 0.020 0.000 0.981 424 G CA -0.176 44.930 45.100 0.010 0.000 0.665 424 G HN 0.309 nan 8.290 nan 0.000 0.528 425 I N 1.598 122.163 120.570 -0.008 0.000 2.330 425 I HA 0.466 4.635 4.170 -0.002 0.000 0.289 425 I C 1.247 177.316 176.117 -0.080 0.000 1.001 425 I CA 0.165 61.439 61.300 -0.043 0.000 1.193 425 I CB 1.855 39.776 38.000 -0.133 0.000 1.345 425 I HN 0.196 nan 8.210 nan 0.000 0.461 426 T N 0.517 115.056 114.554 -0.025 0.000 3.091 426 T HA 0.172 4.521 4.350 -0.002 0.000 0.277 426 T C 0.420 175.118 174.700 -0.003 0.000 0.996 426 T CA -0.255 61.831 62.100 -0.023 0.000 0.897 426 T CB -0.353 68.523 68.868 0.014 0.000 1.109 426 T HN 0.569 nan 8.240 nan 0.000 0.534 427 H N 0.168 119.233 119.070 -0.009 0.000 2.496 427 H HA 0.530 5.085 4.556 -0.002 0.000 0.342 427 H C -0.413 174.908 175.328 -0.012 0.000 1.170 427 H CA -0.645 55.396 56.048 -0.011 0.000 1.274 427 H CB 1.232 30.988 29.762 -0.009 0.000 1.538 427 H HN 0.291 nan 8.280 nan 0.000 0.542 428 E N 1.786 122.029 120.200 0.072 0.000 2.415 428 E HA 0.028 4.377 4.350 -0.002 0.000 0.263 428 E C -0.047 176.602 176.600 0.082 0.000 0.995 428 E CA -0.640 55.769 56.400 0.016 0.000 0.915 428 E CB 0.397 30.106 29.700 0.015 0.000 0.951 428 E HN 0.344 nan 8.360 nan 0.000 0.449 429 I N 4.464 125.038 120.570 0.007 0.000 2.517 429 I HA -0.021 4.148 4.170 -0.002 0.000 0.285 429 I C 0.564 176.737 176.117 0.093 0.000 1.106 429 I CA 0.220 61.556 61.300 0.059 0.000 1.402 429 I CB 0.331 38.359 38.000 0.047 0.000 1.399 429 I HN 0.656 nan 8.210 nan 0.000 0.535 430 Q N 4.953 124.803 119.800 0.084 0.000 2.332 430 Q HA 0.307 4.646 4.340 -0.002 0.000 0.263 430 Q C -0.502 175.434 176.000 -0.107 0.000 0.979 430 Q CA 0.014 55.823 55.803 0.010 0.000 0.885 430 Q CB 0.757 29.495 28.738 0.000 0.000 1.218 430 Q HN 0.321 nan 8.270 nan 0.000 0.405 431 I N 5.584 126.039 120.570 -0.191 0.000 2.385 431 I HA 0.346 4.515 4.170 -0.002 0.000 0.294 431 I C -1.791 174.082 176.117 -0.407 0.000 0.988 431 I CA -2.553 58.455 61.300 -0.487 0.000 1.265 431 I CB 0.478 38.210 38.000 -0.446 0.000 1.388 431 I HN 0.644 nan 8.210 nan 0.000 0.480 432 P HA 0.064 nan 4.420 nan 0.000 0.272 432 P C -0.479 176.696 177.300 -0.208 0.000 1.240 432 P CA -0.363 62.569 63.100 -0.281 0.000 0.791 432 P CB 0.590 32.156 31.700 -0.223 0.000 0.978 433 D N 1.034 121.365 120.400 -0.114 0.000 2.363 433 D HA 0.032 4.671 4.640 -0.002 0.000 0.263 433 D C 0.504 176.771 176.300 -0.055 0.000 1.258 433 D CA -0.029 53.925 54.000 -0.076 0.000 0.907 433 D CB -0.280 40.492 40.800 -0.047 0.000 1.107 433 D HN 0.346 nan 8.370 nan 0.000 0.495 434 I N 0.878 121.416 120.570 -0.054 0.000 3.569 434 I HA 0.168 4.337 4.170 -0.002 0.000 0.334 434 I C 1.118 177.228 176.117 -0.013 0.000 1.570 434 I CA -0.526 60.764 61.300 -0.017 0.000 1.082 434 I CB 0.218 38.219 38.000 0.001 0.000 1.323 434 I HN 0.141 nan 8.210 nan 0.000 0.489 435 S N 0.094 115.784 115.700 -0.016 0.000 2.474 435 S HA -0.020 4.449 4.470 -0.002 0.000 0.235 435 S C 1.098 175.699 174.600 0.001 0.000 0.997 435 S CA 0.828 59.022 58.200 -0.010 0.000 0.949 435 S CB -0.846 62.346 63.200 -0.013 0.000 0.766 435 S HN 0.726 nan 8.310 nan 0.000 0.517 436 T N -2.171 112.387 114.554 0.007 0.000 2.906 436 T HA 0.493 4.842 4.350 -0.002 0.000 0.295 436 T C 0.379 175.094 174.700 0.025 0.000 1.075 436 T CA -0.959 61.150 62.100 0.015 0.000 1.005 436 T CB 2.134 71.009 68.868 0.012 0.000 1.136 436 T HN 0.022 nan 8.240 nan 0.000 0.498 437 K N 0.394 120.814 120.400 0.033 0.000 2.059 437 K HA -0.256 4.063 4.320 -0.002 0.000 0.212 437 K C 1.886 178.511 176.600 0.040 0.000 1.050 437 K CA 2.244 58.559 56.287 0.046 0.000 0.927 437 K CB -0.269 32.262 32.500 0.052 0.000 0.714 437 K HN 0.705 nan 8.250 nan 0.000 0.447 438 E N 0.952 121.170 120.200 0.030 0.000 2.077 438 E HA -0.158 4.191 4.350 -0.002 0.000 0.193 438 E C 1.722 178.338 176.600 0.027 0.000 0.989 438 E CA 1.692 58.107 56.400 0.026 0.000 0.800 438 E CB 0.071 29.782 29.700 0.019 0.000 0.746 438 E HN 0.289 nan 8.360 nan 0.000 0.452 439 K N -0.381 120.033 120.400 0.023 0.000 2.057 439 K HA -0.058 4.261 4.320 -0.002 0.000 0.207 439 K C 2.138 178.759 176.600 0.035 0.000 1.049 439 K CA 1.107 57.407 56.287 0.021 0.000 0.931 439 K CB -0.218 32.289 32.500 0.010 0.000 0.714 439 K HN 0.184 nan 8.250 nan 0.000 0.440 440 A N 1.443 124.288 122.820 0.042 0.000 1.902 440 A HA -0.240 4.079 4.320 -0.002 0.000 0.217 440 A C 2.041 179.665 177.584 0.067 0.000 1.181 440 A CA 1.439 53.514 52.037 0.062 0.000 0.623 440 A CB -0.475 18.559 19.000 0.057 0.000 0.818 440 A HN 0.315 nan 8.150 nan 0.000 0.443 441 Q N -0.767 119.067 119.800 0.056 0.000 2.119 441 Q HA -0.197 4.142 4.340 -0.002 0.000 0.201 441 Q C 2.327 178.354 176.000 0.046 0.000 0.972 441 Q CA 1.535 57.370 55.803 0.052 0.000 0.847 441 Q CB -0.196 28.569 28.738 0.045 0.000 0.903 441 Q HN 0.751 nan 8.270 nan 0.000 0.433 442 Q N 0.088 119.913 119.800 0.041 0.000 2.084 442 Q HA -0.130 4.208 4.340 -0.002 0.000 0.202 442 Q C 2.163 178.193 176.000 0.049 0.000 0.978 442 Q CA 1.193 57.019 55.803 0.037 0.000 0.844 442 Q CB -0.189 28.567 28.738 0.029 0.000 0.898 442 Q HN 0.371 nan 8.270 nan 0.000 0.426 443 A N 1.587 124.446 122.820 0.064 0.000 1.940 443 A HA -0.166 4.153 4.320 -0.002 0.000 0.219 443 A C 1.984 179.633 177.584 0.108 0.000 1.176 443 A CA 1.450 53.545 52.037 0.096 0.000 0.631 443 A CB -0.735 18.345 19.000 0.133 0.000 0.814 443 A HN 0.556 nan 8.150 nan 0.000 0.446 444 I N -4.967 115.653 120.570 0.084 0.000 3.812 444 I HA 0.501 4.670 4.170 -0.002 0.000 0.320 444 I C 1.077 177.221 176.117 0.046 0.000 1.276 444 I CA 0.601 61.937 61.300 0.059 0.000 1.164 444 I CB -0.028 37.997 38.000 0.040 0.000 1.009 444 I HN 0.346 nan 8.210 nan 0.000 0.431 445 G N 1.817 110.644 108.800 0.045 0.000 2.131 445 G HA2 -0.194 3.765 3.960 -0.002 0.000 0.223 445 G HA3 -0.194 3.765 3.960 -0.002 0.000 0.223 445 G C -0.096 174.820 174.900 0.027 0.000 0.990 445 G CA -0.159 44.962 45.100 0.035 0.000 0.671 445 G HN 0.363 nan 8.290 nan 0.000 0.521 446 L N 0.788 122.027 121.223 0.027 0.000 2.331 446 L HA 0.375 4.714 4.340 -0.002 0.000 0.278 446 L C 0.581 177.459 176.870 0.015 0.000 1.106 446 L CA -0.852 53.998 54.840 0.017 0.000 0.824 446 L CB 1.012 43.081 42.059 0.018 0.000 1.142 446 L HN 0.129 nan 8.230 nan 0.000 0.443 447 N N 3.964 122.669 118.700 0.008 0.000 2.868 447 N HA 0.095 4.834 4.740 -0.002 0.000 0.252 447 N C 0.735 176.247 175.510 0.003 0.000 1.130 447 N CA -0.283 52.771 53.050 0.007 0.000 1.026 447 N CB 0.756 39.246 38.487 0.006 0.000 1.335 447 N HN 0.577 nan 8.380 nan 0.000 0.516 448 M N 0.688 120.291 119.600 0.006 0.000 2.159 448 M HA -0.120 4.359 4.480 -0.002 0.000 0.263 448 M C 1.713 178.014 176.300 0.001 0.000 1.063 448 M CA 1.073 56.375 55.300 0.003 0.000 1.110 448 M CB -0.724 31.881 32.600 0.009 0.000 1.374 448 M HN 0.582 nan 8.290 nan 0.000 0.411 449 E N 0.328 120.530 120.200 0.004 0.000 2.085 449 E HA -0.260 4.089 4.350 -0.002 0.000 0.194 449 E C 2.103 178.705 176.600 0.003 0.000 0.994 449 E CA 1.456 57.859 56.400 0.004 0.000 0.801 449 E CB -0.023 29.681 29.700 0.006 0.000 0.743 449 E HN 0.584 nan 8.360 nan 0.000 0.453 450 Q N 0.345 120.146 119.800 0.002 0.000 2.046 450 Q HA -0.169 4.170 4.340 -0.002 0.000 0.200 450 Q C 2.278 178.275 176.000 -0.004 0.000 0.975 450 Q CA 1.471 57.274 55.803 0.001 0.000 0.836 450 Q CB -0.089 28.649 28.738 0.000 0.000 0.896 450 Q HN 0.387 nan 8.270 nan 0.000 0.428 451 I N 0.796 121.360 120.570 -0.011 0.000 2.179 451 I HA -0.299 3.870 4.170 -0.002 0.000 0.242 451 I C 2.390 178.495 176.117 -0.020 0.000 1.088 451 I CA 1.381 62.667 61.300 -0.024 0.000 1.357 451 I CB -0.155 37.826 38.000 -0.032 0.000 1.051 451 I HN 0.146 nan 8.210 nan 0.000 0.409 452 K N 0.787 121.181 120.400 -0.010 0.000 2.025 452 K HA -0.113 4.206 4.320 -0.002 0.000 0.207 452 K C 2.302 178.907 176.600 0.008 0.000 1.049 452 K CA 1.468 57.754 56.287 -0.003 0.000 0.933 452 K CB -0.318 32.182 32.500 -0.000 0.000 0.714 452 K HN 0.298 nan 8.250 nan 0.000 0.438 453 A N 1.751 124.576 122.820 0.008 0.000 1.908 453 A HA -0.236 4.083 4.320 -0.002 0.000 0.218 453 A C 1.950 179.548 177.584 0.024 0.000 1.181 453 A CA 1.667 53.713 52.037 0.015 0.000 0.627 453 A CB -0.462 18.545 19.000 0.012 0.000 0.818 453 A HN 0.305 nan 8.150 nan 0.000 0.445 454 E N -0.760 119.451 120.200 0.018 0.000 2.077 454 E HA -0.225 4.124 4.350 -0.002 0.000 0.193 454 E C 2.104 178.737 176.600 0.054 0.000 0.989 454 E CA 1.508 57.925 56.400 0.028 0.000 0.800 454 E CB -0.084 29.619 29.700 0.006 0.000 0.746 454 E HN 0.532 nan 8.360 nan 0.000 0.452 455 K N 0.689 121.110 120.400 0.035 0.000 2.057 455 K HA -0.159 4.160 4.320 -0.002 0.000 0.206 455 K C 2.187 178.868 176.600 0.136 0.000 1.050 455 K CA 1.188 57.517 56.287 0.070 0.000 0.935 455 K CB 0.049 32.557 32.500 0.015 0.000 0.715 455 K HN -0.058 nan 8.250 nan 0.000 0.439 456 Q N 0.903 120.749 119.800 0.077 0.000 2.096 456 Q HA -0.184 4.155 4.340 -0.002 0.000 0.204 456 Q C 1.647 177.682 176.000 0.058 0.000 0.982 456 Q CA 1.769 57.608 55.803 0.060 0.000 0.850 456 Q CB -0.434 28.324 28.738 0.033 0.000 0.901 456 Q HN 0.434 nan 8.270 nan 0.000 0.422 457 D N -0.214 120.225 120.400 0.064 0.000 2.104 457 D HA -0.147 4.491 4.640 -0.002 0.000 0.194 457 D C 1.679 178.012 176.300 0.055 0.000 0.994 457 D CA 0.738 54.767 54.000 0.048 0.000 0.830 457 D CB -0.514 40.318 40.800 0.053 0.000 0.959 457 D HN 0.216 nan 8.370 nan 0.000 0.452 458 F N 1.316 121.239 119.950 -0.045 0.000 2.095 458 F HA -0.159 4.367 4.527 -0.002 0.000 0.298 458 F C 2.178 177.911 175.800 -0.112 0.000 1.104 458 F CA 1.251 59.205 58.000 -0.076 0.000 1.232 458 F CB -0.310 38.664 39.000 -0.042 0.000 0.987 458 F HN -0.131 nan 8.300 nan 0.000 0.475 459 I N 0.423 120.970 120.570 -0.040 0.000 2.226 459 I HA -0.314 3.855 4.170 -0.002 0.000 0.245 459 I C 2.296 178.292 176.117 -0.202 0.000 1.100 459 I CA 1.638 62.852 61.300 -0.143 0.000 1.374 459 I CB -0.469 37.561 38.000 0.049 0.000 1.057 459 I HN 0.135 nan 8.210 nan 0.000 0.413 460 K N -0.151 120.175 120.400 -0.123 0.000 2.155 460 K HA -0.116 4.203 4.320 -0.002 0.000 0.203 460 K C 2.056 178.569 176.600 -0.146 0.000 1.052 460 K CA 1.934 58.160 56.287 -0.103 0.000 0.948 460 K CB -0.111 32.358 32.500 -0.051 0.000 0.728 460 K HN 0.501 nan 8.250 nan 0.000 0.448 461 T N -2.799 111.637 114.554 -0.198 0.000 3.056 461 T HA 0.067 4.415 4.350 -0.002 0.000 0.241 461 T C 1.993 176.508 174.700 -0.309 0.000 1.006 461 T CA 0.099 62.083 62.100 -0.193 0.000 1.115 461 T CB -0.135 68.659 68.868 -0.122 0.000 0.939 461 T HN -0.126 nan 8.240 nan 0.000 0.462 462 V N 1.556 121.141 119.914 -0.548 0.000 2.379 462 V HA 0.136 4.255 4.120 -0.002 0.000 0.243 462 V C 2.663 178.173 176.094 -0.972 0.000 1.035 462 V CA 0.996 62.809 62.300 -0.812 0.000 1.035 462 V CB -0.634 30.495 31.823 -1.156 0.000 0.673 462 V HN 0.404 nan 8.190 nan 0.000 0.457 463 I N 0.541 120.534 120.570 -0.960 0.000 2.151 463 I HA -0.205 3.964 4.170 -0.002 0.000 0.243 463 I C -0.189 175.795 176.117 -0.222 0.000 1.080 463 I CA 1.935 62.888 61.300 -0.578 0.000 1.339 463 I CB -1.558 36.235 38.000 -0.345 0.000 1.039 463 I HN 0.348 nan 8.210 nan 0.000 0.409 464 P HA -0.219 nan 4.420 nan 0.000 0.218 464 P C 1.564 178.838 177.300 -0.044 0.000 1.148 464 P CA 1.420 64.472 63.100 -0.080 0.000 0.822 464 P CB -0.060 31.590 31.700 -0.083 0.000 0.784 465 Q N -1.718 118.029 119.800 -0.089 0.000 2.079 465 Q HA -0.161 4.178 4.340 -0.002 0.000 0.200 465 Q C 1.737 177.825 176.000 0.146 0.000 0.974 465 Q CA 1.246 57.049 55.803 0.000 0.000 0.840 465 Q CB -0.382 28.341 28.738 -0.026 0.000 0.898 465 Q HN 0.164 nan 8.270 nan 0.000 0.430 466 W N 1.467 122.723 121.300 -0.073 0.000 2.338 466 W HA -0.164 4.495 4.660 -0.002 0.000 0.304 466 W C 1.904 178.384 176.519 -0.065 0.000 1.212 466 W CA 1.167 58.468 57.345 -0.074 0.000 1.264 466 W CB -0.712 28.702 29.460 -0.077 0.000 1.142 466 W HN 0.347 nan 8.180 nan 0.000 0.512 467 E N -0.349 119.968 120.200 0.195 0.000 2.072 467 E HA -0.210 4.139 4.350 -0.002 0.000 0.191 467 E C 1.945 178.580 176.600 0.058 0.000 0.985 467 E CA 1.285 57.745 56.400 0.100 0.000 0.801 467 E CB -0.368 29.380 29.700 0.080 0.000 0.750 467 E HN 0.366 nan 8.360 nan 0.000 0.452 468 E N 1.228 121.459 120.200 0.052 0.000 2.058 468 E HA -0.298 4.051 4.350 -0.002 0.000 0.194 468 E C 2.217 178.832 176.600 0.025 0.000 0.997 468 E CA 1.351 57.769 56.400 0.030 0.000 0.801 468 E CB 0.024 29.738 29.700 0.023 0.000 0.746 468 E HN 0.190 nan 8.360 nan 0.000 0.450 469 Q N -0.107 119.717 119.800 0.039 0.000 2.084 469 Q HA -0.186 4.153 4.340 -0.002 0.000 0.202 469 Q C 2.088 178.080 176.000 -0.014 0.000 0.978 469 Q CA 1.530 57.343 55.803 0.016 0.000 0.844 469 Q CB -0.209 28.546 28.738 0.028 0.000 0.898 469 Q HN 0.351 nan 8.270 nan 0.000 0.426 470 A N 1.164 123.973 122.820 -0.018 0.000 1.883 470 A HA -0.228 4.090 4.320 -0.002 0.000 0.217 470 A C 2.059 179.625 177.584 -0.030 0.000 1.186 470 A CA 1.628 53.638 52.037 -0.044 0.000 0.624 470 A CB -0.554 18.417 19.000 -0.048 0.000 0.822 470 A HN 0.392 nan 8.150 nan 0.000 0.444 471 R N -0.409 120.084 120.500 -0.011 0.000 2.083 471 R HA -0.164 4.175 4.340 -0.002 0.000 0.237 471 R C 2.398 178.689 176.300 -0.015 0.000 1.137 471 R CA 1.646 57.740 56.100 -0.009 0.000 0.951 471 R CB -0.396 29.905 30.300 0.001 0.000 0.851 471 R HN 0.649 nan 8.270 nan 0.000 0.434 472 K N 0.778 121.170 120.400 -0.013 0.000 2.152 472 K HA -0.126 4.193 4.320 -0.002 0.000 0.206 472 K C 0.798 177.383 176.600 -0.024 0.000 1.048 472 K CA 1.467 57.744 56.287 -0.016 0.000 0.933 472 K CB 0.059 32.552 32.500 -0.011 0.000 0.721 472 K HN 0.100 nan 8.250 nan 0.000 0.447 473 N N -0.096 118.584 118.700 -0.032 0.000 2.268 473 N HA 0.071 4.810 4.740 -0.002 0.000 0.204 473 N C 0.354 175.836 175.510 -0.045 0.000 1.124 473 N CA 0.858 53.883 53.050 -0.042 0.000 0.838 473 N CB 0.967 39.422 38.487 -0.053 0.000 0.994 473 N HN 0.458 nan 8.380 nan 0.000 0.489 474 G N 0.548 109.325 108.800 -0.039 0.000 2.143 474 G HA2 -0.259 3.700 3.960 -0.002 0.000 0.248 474 G HA3 -0.259 3.700 3.960 -0.002 0.000 0.248 474 G C 0.697 175.570 174.900 -0.046 0.000 0.991 474 G CA 0.219 45.295 45.100 -0.041 0.000 0.689 474 G HN 0.394 nan 8.290 nan 0.000 0.522 475 L N -1.049 120.145 121.223 -0.048 0.000 2.529 475 L HA 0.441 4.780 4.340 -0.002 0.000 0.223 475 L C 1.078 177.926 176.870 -0.036 0.000 1.113 475 L CA 0.392 55.199 54.840 -0.054 0.000 0.861 475 L CB 0.137 42.150 42.059 -0.077 0.000 1.012 475 L HN 0.195 nan 8.230 nan 0.000 0.461 476 L N -0.853 120.356 121.223 -0.024 0.000 2.385 476 L HA 0.372 4.710 4.340 -0.002 0.000 0.273 476 L C 0.274 177.139 176.870 -0.007 0.000 0.990 476 L CA -0.396 54.441 54.840 -0.005 0.000 0.821 476 L CB 2.293 44.356 42.059 0.006 0.000 1.279 476 L HN -0.081 nan 8.230 nan 0.000 0.412 477 S N 0.000 115.699 115.700 -0.001 0.000 2.498 477 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 477 S CA 0.000 58.194 58.200 -0.011 0.000 1.107 477 S CB 0.000 63.194 63.200 -0.009 0.000 0.593 477 S HN 0.000 nan 8.310 nan 0.000 0.517