REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3l1t_1_B DATA FIRST_RESID 37 DATA SEQUENCE TVEAKNETFA PQHPDQYLSW KATSEQSERV DALAEDPRLV ILWAGYPFSR DATA SEQUENCE DYNKPRGHAF AVTDVRETLR TGAPKNAEDG PLPMACWSCK SPDVARLIQK DATA SEQUENCE DGEDGYFHGK WARGGPEIVN NLGCADCHNT ASPEFAKGKP ELTLSRPYAA DATA SEQUENCE RAMEAIGKPF EKAGRFDQQS MVCGQCHVEY YFDGKNKAVK FPWDDGMKVE DATA SEQUENCE NMEQYYDKIA FSDWTNSLSK TPMLKAQHPE YETWTAGIHG KNNVTCIDCH DATA SEQUENCE MPKVQNAEGK LYTDHKIGNP FDNFAQTCAN CHTQDKAALQ KVVAERKQSI DATA SEQUENCE NDLKIKVEDQ LVHAHFEAKA ALDAGATEAE MKPIQDDIRH AQWRWDLAIA DATA SEQUENCE SHGIHMHAPE EGLRMLGTAM DKAADARTKL ARLLATKGIT HEIQIPDIST DATA SEQUENCE KEKAQQAIGL NMEQIKAEKQ DFIKTVIPQW EEQARKNGLL S VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 37 T HA 0.000 nan 4.350 nan 0.000 0.228 37 T C 0.000 174.672 174.700 -0.047 0.000 1.109 37 T CA 0.000 62.071 62.100 -0.049 0.000 1.349 37 T CB 0.000 68.837 68.868 -0.052 0.000 0.612 38 V N 0.020 119.896 119.914 -0.063 0.000 2.583 38 V HA 0.744 4.863 4.120 -0.003 0.000 0.287 38 V C -0.080 175.997 176.094 -0.029 0.000 1.051 38 V CA -0.148 62.116 62.300 -0.060 0.000 1.010 38 V CB 1.025 32.790 31.823 -0.097 0.000 0.988 38 V HN 1.022 nan 8.190 nan 0.000 0.478 39 E N 4.983 125.202 120.200 0.031 0.000 2.028 39 E HA 0.618 4.966 4.350 -0.003 0.000 0.266 39 E C 0.578 177.230 176.600 0.088 0.000 0.962 39 E CA 0.276 56.711 56.400 0.058 0.000 0.784 39 E CB 0.775 30.551 29.700 0.126 0.000 1.114 39 E HN 0.926 nan 8.360 nan 0.000 0.414 40 A N 5.106 127.932 122.820 0.011 0.000 2.206 40 A HA 0.004 4.322 4.320 -0.003 0.000 0.211 40 A C 0.589 178.195 177.584 0.036 0.000 1.158 40 A CA 0.350 52.394 52.037 0.011 0.000 0.761 40 A CB -0.092 18.886 19.000 -0.037 0.000 0.801 40 A HN 0.408 nan 8.150 nan 0.000 0.473 41 K N 1.716 122.121 120.400 0.008 0.000 2.183 41 K HA 0.139 4.457 4.320 -0.003 0.000 0.272 41 K C -0.002 176.607 176.600 0.015 0.000 1.113 41 K CA -0.410 55.877 56.287 -0.000 0.000 0.949 41 K CB 0.248 32.714 32.500 -0.057 0.000 1.365 41 K HN 0.325 nan 8.250 nan 0.000 0.420 42 N N 2.606 121.376 118.700 0.116 0.000 2.091 42 N HA -0.232 4.506 4.740 -0.003 0.000 0.193 42 N C 1.416 177.028 175.510 0.170 0.000 1.021 42 N CA 1.468 54.613 53.050 0.158 0.000 0.862 42 N CB 0.149 38.642 38.487 0.009 0.000 1.018 42 N HN 0.624 nan 8.380 nan 0.000 0.429 43 E N 0.972 121.247 120.200 0.125 0.000 2.265 43 E HA -0.115 4.233 4.350 -0.003 0.000 0.196 43 E C 1.279 177.726 176.600 -0.255 0.000 0.996 43 E CA 0.918 57.285 56.400 -0.055 0.000 0.832 43 E CB -1.055 28.667 29.700 0.037 0.000 0.756 43 E HN 0.201 nan 8.360 nan 0.000 0.491 44 T N 0.865 115.240 114.554 -0.299 0.000 2.802 44 T HA -0.146 4.203 4.350 -0.003 0.000 0.269 44 T C 0.927 175.289 174.700 -0.564 0.000 1.062 44 T CA 1.514 63.312 62.100 -0.503 0.000 1.133 44 T CB -0.341 68.056 68.868 -0.786 0.000 0.852 44 T HN 0.223 nan 8.240 nan 0.000 0.485 45 F N 0.460 120.342 119.950 -0.114 0.000 2.727 45 F HA 0.495 5.020 4.527 -0.003 0.000 0.302 45 F C 2.156 177.854 175.800 -0.170 0.000 1.097 45 F CA -0.521 57.464 58.000 -0.026 0.000 1.330 45 F CB -0.573 38.497 39.000 0.117 0.000 1.084 45 F HN 0.080 nan 8.300 nan 0.000 0.578 46 A N 1.079 123.651 122.820 -0.413 0.000 1.902 46 A HA -0.093 4.225 4.320 -0.003 0.000 0.217 46 A C -0.198 177.234 177.584 -0.254 0.000 1.181 46 A CA 1.571 53.217 52.037 -0.652 0.000 0.623 46 A CB -1.740 16.580 19.000 -1.133 0.000 0.818 46 A HN 0.206 nan 8.150 nan 0.000 0.443 47 P HA -0.099 nan 4.420 nan 0.000 0.217 47 P C 1.598 178.791 177.300 -0.178 0.000 1.154 47 P CA 1.414 64.418 63.100 -0.160 0.000 0.841 47 P CB 0.006 31.616 31.700 -0.149 0.000 0.788 48 Q N -0.554 119.108 119.800 -0.231 0.000 2.167 48 Q HA -0.136 4.203 4.340 -0.003 0.000 0.202 48 Q C 0.118 175.742 176.000 -0.627 0.000 0.970 48 Q CA 1.590 57.127 55.803 -0.443 0.000 0.855 48 Q CB -0.549 27.856 28.738 -0.553 0.000 0.911 48 Q HN 0.390 nan 8.270 nan 0.000 0.438 49 H N -0.987 118.025 119.070 -0.097 0.000 2.439 49 H HA 0.213 4.767 4.556 -0.003 0.000 0.230 49 H C -1.983 173.303 175.328 -0.070 0.000 1.420 49 H CA -1.650 54.323 56.048 -0.125 0.000 1.305 49 H CB 1.030 30.691 29.762 -0.169 0.000 1.667 49 H HN 0.202 nan 8.280 nan 0.000 0.515 50 P HA -0.202 nan 4.420 nan 0.000 0.215 50 P C 0.732 178.025 177.300 -0.011 0.000 1.153 50 P CA 1.309 64.422 63.100 0.021 0.000 0.853 50 P CB 0.652 32.331 31.700 -0.034 0.000 0.788 51 D N -0.256 120.034 120.400 -0.182 0.000 2.097 51 D HA -0.143 4.495 4.640 -0.003 0.000 0.197 51 D C 2.184 178.323 176.300 -0.268 0.000 0.984 51 D CA 1.249 54.965 54.000 -0.473 0.000 0.826 51 D CB -0.532 39.630 40.800 -1.065 0.000 0.973 51 D HN 0.197 nan 8.370 nan 0.000 0.460 52 Q N -0.479 119.221 119.800 -0.166 0.000 2.083 52 Q HA -0.102 4.237 4.340 -0.003 0.000 0.198 52 Q C 2.007 177.970 176.000 -0.061 0.000 0.969 52 Q CA 0.765 56.429 55.803 -0.231 0.000 0.838 52 Q CB -0.560 27.837 28.738 -0.568 0.000 0.900 52 Q HN 0.397 nan 8.270 nan 0.000 0.436 53 Y N 0.799 121.068 120.300 -0.052 0.000 2.097 53 Y HA -0.220 4.328 4.550 -0.003 0.000 0.282 53 Y C 1.646 177.712 175.900 0.278 0.000 1.152 53 Y CA 1.533 59.695 58.100 0.103 0.000 1.136 53 Y CB -0.168 38.341 38.460 0.082 0.000 0.975 53 Y HN 0.038 nan 8.280 nan 0.000 0.498 54 L N -0.377 120.972 121.223 0.211 0.000 2.046 54 L HA -0.212 4.126 4.340 -0.003 0.000 0.208 54 L C 2.684 179.617 176.870 0.106 0.000 1.077 54 L CA 1.656 56.578 54.840 0.137 0.000 0.747 54 L CB -0.820 41.322 42.059 0.140 0.000 0.896 54 L HN 0.341 nan 8.230 nan 0.000 0.432 55 S N -1.267 114.536 115.700 0.171 0.000 2.414 55 S HA -0.219 4.249 4.470 -0.003 0.000 0.227 55 S C 1.686 176.429 174.600 0.237 0.000 1.022 55 S CA 0.395 58.727 58.200 0.221 0.000 0.958 55 S CB -0.865 62.543 63.200 0.347 0.000 0.797 55 S HN 0.610 nan 8.310 nan 0.000 0.493 56 W N 2.495 123.830 121.300 0.059 0.000 2.358 56 W HA 0.075 4.733 4.660 -0.003 0.000 0.303 56 W C 2.140 178.616 176.519 -0.072 0.000 1.208 56 W CA 1.340 58.715 57.345 0.050 0.000 1.274 56 W CB -0.161 29.317 29.460 0.029 0.000 1.138 56 W HN 0.169 nan 8.180 nan 0.000 0.515 57 K N 0.229 120.483 120.400 -0.244 0.000 2.211 57 K HA -0.095 4.224 4.320 -0.003 0.000 0.203 57 K C 2.033 178.405 176.600 -0.380 0.000 1.050 57 K CA 1.118 57.045 56.287 -0.600 0.000 0.945 57 K CB -0.352 31.941 32.500 -0.346 0.000 0.732 57 K HN 0.198 nan 8.250 nan 0.000 0.451 58 A N 0.767 123.481 122.820 -0.177 0.000 2.209 58 A HA -0.085 4.234 4.320 -0.003 0.000 0.212 58 A C 1.826 179.352 177.584 -0.097 0.000 1.158 58 A CA 1.585 53.569 52.037 -0.089 0.000 0.742 58 A CB -0.719 18.284 19.000 0.005 0.000 0.790 58 A HN 0.512 nan 8.150 nan 0.000 0.472 59 T N -1.527 112.923 114.554 -0.175 0.000 3.025 59 T HA -0.137 4.211 4.350 -0.003 0.000 0.270 59 T C 1.778 176.412 174.700 -0.110 0.000 1.126 59 T CA 1.550 63.575 62.100 -0.125 0.000 1.105 59 T CB -0.809 67.968 68.868 -0.153 0.000 0.884 59 T HN 0.685 nan 8.240 nan 0.000 0.522 60 S N 1.423 116.982 115.700 -0.236 0.000 2.507 60 S HA -0.077 4.391 4.470 -0.003 0.000 0.235 60 S C 1.711 176.395 174.600 0.140 0.000 0.988 60 S CA 0.700 58.758 58.200 -0.237 0.000 0.944 60 S CB -0.474 62.521 63.200 -0.342 0.000 0.762 60 S HN 0.739 nan 8.310 nan 0.000 0.526 61 E N 1.156 121.407 120.200 0.085 0.000 2.208 61 E HA -0.049 4.299 4.350 -0.003 0.000 0.193 61 E C 0.578 177.259 176.600 0.135 0.000 0.988 61 E CA 0.537 57.001 56.400 0.106 0.000 0.828 61 E CB -0.139 29.595 29.700 0.057 0.000 0.763 61 E HN 0.700 nan 8.360 nan 0.000 0.478 62 Q N 0.967 120.867 119.800 0.167 0.000 2.837 62 Q HA 0.066 4.404 4.340 -0.003 0.000 0.235 62 Q C 0.615 176.686 176.000 0.119 0.000 1.348 62 Q CA -0.145 55.731 55.803 0.121 0.000 0.990 62 Q CB 0.392 29.186 28.738 0.093 0.000 1.570 62 Q HN 0.120 nan 8.270 nan 0.000 0.575 63 S N -0.553 115.146 115.700 -0.002 0.000 2.505 63 S HA 0.025 4.493 4.470 -0.003 0.000 0.216 63 S C 0.581 174.975 174.600 -0.344 0.000 1.018 63 S CA -0.442 57.572 58.200 -0.310 0.000 0.911 63 S CB 0.301 63.420 63.200 -0.135 0.000 0.818 63 S HN 0.534 nan 8.310 nan 0.000 0.497 64 E N 2.083 122.179 120.200 -0.172 0.000 2.417 64 E HA 0.065 4.414 4.350 -0.003 0.000 0.261 64 E C -0.338 176.159 176.600 -0.172 0.000 1.000 64 E CA -0.070 56.240 56.400 -0.148 0.000 0.919 64 E CB 0.443 30.091 29.700 -0.087 0.000 0.955 64 E HN 0.323 nan 8.360 nan 0.000 0.455 65 R N 4.291 124.690 120.500 -0.169 0.000 2.272 65 R HA 0.251 4.589 4.340 -0.003 0.000 0.323 65 R C -1.399 174.831 176.300 -0.116 0.000 1.002 65 R CA -0.564 55.442 56.100 -0.156 0.000 0.900 65 R CB 0.810 31.010 30.300 -0.168 0.000 1.151 65 R HN 0.251 nan 8.270 nan 0.000 0.507 66 V N 4.106 123.950 119.914 -0.117 0.000 2.406 66 V HA 0.053 4.172 4.120 -0.003 0.000 0.272 66 V C 0.172 176.207 176.094 -0.098 0.000 1.043 66 V CA -0.591 61.651 62.300 -0.096 0.000 0.915 66 V CB 1.208 32.973 31.823 -0.097 0.000 0.988 66 V HN 0.678 nan 8.190 nan 0.000 0.466 67 D N 4.421 124.785 120.400 -0.059 0.000 2.349 67 D HA 0.208 4.846 4.640 -0.003 0.000 0.266 67 D C 0.905 177.204 176.300 -0.001 0.000 1.293 67 D CA 0.404 54.386 54.000 -0.031 0.000 0.926 67 D CB 1.579 42.376 40.800 -0.005 0.000 1.090 67 D HN 0.614 nan 8.370 nan 0.000 0.502 68 A N 4.550 127.365 122.820 -0.008 0.000 2.016 68 A HA -0.025 4.294 4.320 -0.003 0.000 0.217 68 A C 2.293 180.011 177.584 0.222 0.000 1.162 68 A CA 0.381 52.471 52.037 0.088 0.000 0.662 68 A CB -0.205 18.812 19.000 0.028 0.000 0.812 68 A HN 0.693 nan 8.150 nan 0.000 0.450 69 L N -0.725 120.649 121.223 0.252 0.000 2.056 69 L HA -0.181 4.157 4.340 -0.003 0.000 0.207 69 L C 3.082 180.028 176.870 0.126 0.000 1.078 69 L CA 1.117 56.092 54.840 0.226 0.000 0.749 69 L CB -0.670 41.525 42.059 0.227 0.000 0.901 69 L HN 0.427 nan 8.230 nan 0.000 0.433 70 A N 0.067 122.942 122.820 0.091 0.000 1.940 70 A HA -0.270 4.048 4.320 -0.003 0.000 0.219 70 A C 2.279 179.894 177.584 0.053 0.000 1.176 70 A CA 2.004 54.075 52.037 0.057 0.000 0.631 70 A CB -0.508 18.513 19.000 0.036 0.000 0.814 70 A HN 0.515 nan 8.150 nan 0.000 0.446 71 E N -1.023 119.215 120.200 0.062 0.000 2.208 71 E HA -0.149 4.199 4.350 -0.003 0.000 0.193 71 E C -0.420 176.219 176.600 0.066 0.000 0.988 71 E CA 1.003 57.437 56.400 0.056 0.000 0.828 71 E CB 0.136 29.870 29.700 0.057 0.000 0.763 71 E HN 0.374 nan 8.360 nan 0.000 0.478 72 D N -0.708 119.744 120.400 0.088 0.000 2.429 72 D HA 0.176 4.815 4.640 -0.003 0.000 0.255 72 D C -2.273 174.058 176.300 0.050 0.000 1.257 72 D CA -2.132 51.911 54.000 0.071 0.000 0.890 72 D CB 1.432 42.294 40.800 0.104 0.000 1.267 72 D HN -0.111 nan 8.370 nan 0.000 0.521 73 P HA -0.052 nan 4.420 nan 0.000 0.225 73 P C 1.103 178.391 177.300 -0.019 0.000 1.148 73 P CA 0.774 63.887 63.100 0.021 0.000 0.779 73 P CB 0.320 32.032 31.700 0.019 0.000 0.780 74 R N -0.569 119.897 120.500 -0.057 0.000 2.120 74 R HA -0.055 4.284 4.340 -0.003 0.000 0.234 74 R C 2.191 178.352 176.300 -0.232 0.000 1.123 74 R CA 0.989 57.012 56.100 -0.128 0.000 0.975 74 R CB -1.182 29.020 30.300 -0.162 0.000 0.866 74 R HN 0.235 nan 8.270 nan 0.000 0.446 75 L N 0.437 121.508 121.223 -0.254 0.000 2.089 75 L HA -0.242 4.096 4.340 -0.003 0.000 0.213 75 L C 2.282 178.945 176.870 -0.345 0.000 1.079 75 L CA 1.139 55.658 54.840 -0.534 0.000 0.758 75 L CB -0.659 41.147 42.059 -0.422 0.000 0.891 75 L HN 0.062 nan 8.230 nan 0.000 0.433 76 V N -0.342 119.525 119.914 -0.079 0.000 2.407 76 V HA -0.256 3.862 4.120 -0.003 0.000 0.248 76 V C 2.360 178.448 176.094 -0.010 0.000 1.055 76 V CA 1.313 63.637 62.300 0.039 0.000 1.049 76 V CB -0.305 31.553 31.823 0.059 0.000 0.662 76 V HN 0.283 nan 8.190 nan 0.000 0.455 77 I N -0.380 120.133 120.570 -0.095 0.000 2.233 77 I HA -0.124 4.044 4.170 -0.003 0.000 0.243 77 I C 2.291 178.247 176.117 -0.270 0.000 1.093 77 I CA 1.471 62.673 61.300 -0.163 0.000 1.380 77 I CB -1.120 36.795 38.000 -0.141 0.000 1.067 77 I HN 0.239 nan 8.210 nan 0.000 0.413 78 L N -1.189 119.846 121.223 -0.312 0.000 2.201 78 L HA -0.172 4.167 4.340 -0.003 0.000 0.212 78 L C 1.583 178.454 176.870 0.000 0.000 1.105 78 L CA 1.016 55.658 54.840 -0.329 0.000 0.775 78 L CB -0.462 41.267 42.059 -0.551 0.000 0.913 78 L HN 0.387 nan 8.230 nan 0.000 0.440 79 W N 0.353 121.686 121.300 0.055 0.000 3.102 79 W HA 0.392 5.051 4.660 -0.002 0.000 0.401 79 W C 0.829 177.392 176.519 0.074 0.000 1.070 79 W CA -1.373 56.023 57.345 0.085 0.000 1.921 79 W CB -0.826 28.617 29.460 -0.028 0.000 1.118 79 W HN -0.088 nan 8.180 nan 0.000 0.647 80 A N 0.664 123.619 122.820 0.226 0.000 2.561 80 A HA 0.397 4.715 4.320 -0.003 0.000 0.251 80 A C 1.508 179.257 177.584 0.274 0.000 1.062 80 A CA 1.659 53.782 52.037 0.143 0.000 0.761 80 A CB -0.402 18.584 19.000 -0.023 0.000 0.986 80 A HN 0.953 nan 8.150 nan 0.000 0.510 81 G N 0.509 109.426 108.800 0.195 0.000 2.176 81 G HA2 -0.219 3.739 3.960 -0.003 0.000 0.232 81 G HA3 -0.219 3.739 3.960 -0.003 0.000 0.232 81 G C -0.084 174.912 174.900 0.161 0.000 0.986 81 G CA 0.515 45.760 45.100 0.241 0.000 0.643 81 G HN 1.280 nan 8.290 nan 0.000 0.522 82 Y N 0.177 120.313 120.300 -0.274 0.000 2.562 82 Y HA 0.621 5.169 4.550 -0.003 0.000 0.343 82 Y C -1.965 173.774 175.900 -0.268 0.000 1.025 82 Y CA -2.044 55.719 58.100 -0.561 0.000 1.082 82 Y CB 2.107 39.712 38.460 -1.425 0.000 1.264 82 Y HN -0.073 nan 8.280 nan 0.000 0.478 83 P HA -0.075 nan 4.420 nan 0.000 0.223 83 P C 1.053 178.172 177.300 -0.301 0.000 1.151 83 P CA 1.402 64.248 63.100 -0.424 0.000 0.787 83 P CB 0.055 31.407 31.700 -0.580 0.000 0.788 84 F N 0.172 119.881 119.950 -0.401 0.000 2.546 84 F HA -0.105 4.420 4.527 -0.003 0.000 0.298 84 F C 2.178 178.042 175.800 0.108 0.000 1.120 84 F CA 1.382 59.233 58.000 -0.248 0.000 1.456 84 F CB -0.970 37.572 39.000 -0.763 0.000 1.088 84 F HN 0.021 nan 8.300 nan 0.000 0.572 85 S N -0.572 115.275 115.700 0.245 0.000 2.528 85 S HA 0.025 4.493 4.470 -0.003 0.000 0.219 85 S C 1.846 176.528 174.600 0.136 0.000 0.985 85 S CA -0.024 58.327 58.200 0.252 0.000 0.914 85 S CB -0.145 63.169 63.200 0.190 0.000 0.776 85 S HN 0.377 nan 8.310 nan 0.000 0.526 86 R N 0.676 121.207 120.500 0.052 0.000 2.105 86 R HA 0.319 4.657 4.340 -0.003 0.000 0.214 86 R C -0.440 175.872 176.300 0.020 0.000 1.091 86 R CA 0.843 56.948 56.100 0.008 0.000 1.007 86 R CB 0.009 30.271 30.300 -0.064 0.000 0.912 86 R HN 0.355 nan 8.270 nan 0.000 0.450 87 D N -0.991 119.415 120.400 0.010 0.000 2.871 87 D HA 0.155 4.794 4.640 -0.003 0.000 0.209 87 D C -2.074 174.274 176.300 0.079 0.000 1.292 87 D CA -0.603 53.409 54.000 0.021 0.000 0.869 87 D CB 1.140 41.901 40.800 -0.064 0.000 1.663 87 D HN -0.070 nan 8.370 nan 0.000 0.557 88 Y N 3.666 123.980 120.300 0.023 0.000 2.287 88 Y HA 0.440 4.989 4.550 -0.003 0.000 0.321 88 Y C -1.686 174.289 175.900 0.124 0.000 1.173 88 Y CA -0.675 57.479 58.100 0.089 0.000 1.124 88 Y CB 0.812 39.475 38.460 0.339 0.000 1.201 88 Y HN 0.243 nan 8.280 nan 0.000 0.421 89 N N 4.650 123.176 118.700 -0.290 0.000 2.432 89 N HA 0.435 5.174 4.740 -0.003 0.000 0.292 89 N C -1.024 174.220 175.510 -0.444 0.000 1.193 89 N CA -0.879 51.986 53.050 -0.308 0.000 0.878 89 N CB 1.846 40.241 38.487 -0.154 0.000 1.252 89 N HN 0.557 nan 8.380 nan 0.000 0.520 90 K N 0.936 121.127 120.400 -0.348 0.000 2.168 90 K HA 0.318 4.637 4.320 -0.003 0.000 0.258 90 K C -2.037 174.435 176.600 -0.213 0.000 1.010 90 K CA -1.064 54.987 56.287 -0.393 0.000 0.929 90 K CB 0.018 32.265 32.500 -0.421 0.000 0.998 90 K HN 0.359 nan 8.250 nan 0.000 0.479 91 P HA 0.107 nan 4.420 nan 0.000 0.274 91 P C -0.732 176.549 177.300 -0.032 0.000 1.246 91 P CA -0.240 62.850 63.100 -0.015 0.000 0.795 91 P CB 0.669 32.416 31.700 0.078 0.000 1.006 92 R N -0.802 119.710 120.500 0.020 0.000 3.176 92 R HA 0.728 5.066 4.340 -0.003 0.000 0.247 92 R C 0.216 176.587 176.300 0.119 0.000 1.382 92 R CA -1.143 54.975 56.100 0.030 0.000 1.040 92 R CB -0.359 29.910 30.300 -0.051 0.000 1.426 92 R HN 0.385 nan 8.270 nan 0.000 0.485 93 G N -0.381 108.548 108.800 0.214 0.000 2.484 93 G HA2 0.010 3.968 3.960 -0.003 0.000 0.235 93 G HA3 0.010 3.968 3.960 -0.003 0.000 0.235 93 G C 0.067 175.081 174.900 0.190 0.000 1.282 93 G CA -0.151 45.051 45.100 0.170 0.000 0.857 93 G HN 0.702 nan 8.290 nan 0.000 0.571 94 H N 1.625 120.724 119.070 0.047 0.000 2.431 94 H HA -0.219 4.335 4.556 -0.003 0.000 0.297 94 H C 2.769 178.048 175.328 -0.083 0.000 1.115 94 H CA 1.053 57.111 56.048 0.018 0.000 1.277 94 H CB 0.297 30.072 29.762 0.021 0.000 1.372 94 H HN 0.599 nan 8.280 nan 0.000 0.516 95 A N 0.528 123.251 122.820 -0.161 0.000 2.076 95 A HA -0.165 4.154 4.320 -0.003 0.000 0.220 95 A C 1.375 178.679 177.584 -0.467 0.000 1.160 95 A CA 1.260 53.015 52.037 -0.470 0.000 0.653 95 A CB -0.532 18.007 19.000 -0.767 0.000 0.801 95 A HN 0.344 nan 8.150 nan 0.000 0.455 96 F N -1.038 118.928 119.950 0.027 0.000 2.727 96 F HA 0.375 4.900 4.527 -0.003 0.000 0.302 96 F C 2.231 178.088 175.800 0.095 0.000 1.097 96 F CA -0.053 57.979 58.000 0.053 0.000 1.330 96 F CB -0.260 38.761 39.000 0.034 0.000 1.084 96 F HN 0.216 nan 8.300 nan 0.000 0.578 97 A N 0.292 123.251 122.820 0.232 0.000 1.873 97 A HA -0.165 4.153 4.320 -0.003 0.000 0.218 97 A C 2.352 180.086 177.584 0.249 0.000 1.193 97 A CA 2.323 54.491 52.037 0.218 0.000 0.629 97 A CB -1.108 18.000 19.000 0.182 0.000 0.826 97 A HN 0.154 nan 8.150 nan 0.000 0.447 98 V N -0.077 119.993 119.914 0.260 0.000 2.295 98 V HA -0.232 3.886 4.120 -0.003 0.000 0.246 98 V C 2.990 179.305 176.094 0.367 0.000 1.049 98 V CA 2.563 65.074 62.300 0.351 0.000 1.024 98 V CB -1.173 30.828 31.823 0.296 0.000 0.648 98 V HN 0.827 nan 8.190 nan 0.000 0.447 99 T N -1.403 113.329 114.554 0.296 0.000 2.867 99 T HA -0.210 4.138 4.350 -0.003 0.000 0.268 99 T C 1.583 176.435 174.700 0.255 0.000 1.057 99 T CA 1.791 64.063 62.100 0.287 0.000 1.136 99 T CB -0.378 68.650 68.868 0.267 0.000 0.874 99 T HN 0.450 nan 8.240 nan 0.000 0.466 100 D N 0.433 120.970 120.400 0.229 0.000 2.183 100 D HA -0.008 4.631 4.640 -0.003 0.000 0.203 100 D C 2.164 178.526 176.300 0.104 0.000 0.969 100 D CA 0.738 54.824 54.000 0.144 0.000 0.842 100 D CB -0.469 40.405 40.800 0.122 0.000 0.957 100 D HN 0.347 nan 8.370 nan 0.000 0.484 101 V N 0.714 120.719 119.914 0.152 0.000 2.548 101 V HA -0.145 3.973 4.120 -0.003 0.000 0.249 101 V C 2.197 178.359 176.094 0.113 0.000 1.055 101 V CA 1.324 63.655 62.300 0.052 0.000 1.065 101 V CB -0.092 31.779 31.823 0.080 0.000 0.681 101 V HN 0.057 nan 8.190 nan 0.000 0.462 102 R N -0.270 120.480 120.500 0.417 0.000 2.096 102 R HA -0.138 4.200 4.340 -0.003 0.000 0.235 102 R C 2.137 178.663 176.300 0.377 0.000 1.127 102 R CA 2.012 58.492 56.100 0.633 0.000 0.968 102 R CB -0.142 30.521 30.300 0.605 0.000 0.861 102 R HN 0.601 nan 8.270 nan 0.000 0.440 103 E N -0.463 119.860 120.200 0.204 0.000 2.364 103 E HA -0.000 4.348 4.350 -0.003 0.000 0.196 103 E C 0.375 176.987 176.600 0.019 0.000 0.990 103 E CA -0.014 56.465 56.400 0.131 0.000 0.886 103 E CB 0.484 30.252 29.700 0.114 0.000 0.866 103 E HN 0.045 nan 8.360 nan 0.000 0.493 104 T N 0.578 115.101 114.554 -0.052 0.000 2.946 104 T HA -0.007 4.341 4.350 -0.003 0.000 0.311 104 T C 1.349 175.938 174.700 -0.184 0.000 1.063 104 T CA -0.130 61.892 62.100 -0.131 0.000 1.139 104 T CB 0.456 69.207 68.868 -0.196 0.000 0.994 104 T HN 0.075 nan 8.240 nan 0.000 0.547 105 L N 4.169 125.295 121.223 -0.162 0.000 2.353 105 L HA -0.064 4.275 4.340 -0.003 0.000 0.220 105 L C 2.882 179.593 176.870 -0.266 0.000 1.133 105 L CA 1.033 55.766 54.840 -0.177 0.000 0.798 105 L CB -0.449 41.537 42.059 -0.122 0.000 0.922 105 L HN 0.697 nan 8.230 nan 0.000 0.445 106 R N 0.025 120.323 120.500 -0.336 0.000 2.096 106 R HA -0.116 4.223 4.340 -0.003 0.000 0.235 106 R C 2.122 178.139 176.300 -0.471 0.000 1.127 106 R CA 1.878 57.723 56.100 -0.424 0.000 0.968 106 R CB -0.678 29.297 30.300 -0.541 0.000 0.861 106 R HN 0.478 nan 8.270 nan 0.000 0.440 107 T N -1.947 112.254 114.554 -0.589 0.000 3.148 107 T HA 0.229 4.577 4.350 -0.003 0.000 0.253 107 T C 1.177 175.524 174.700 -0.588 0.000 1.134 107 T CA 0.190 61.804 62.100 -0.810 0.000 1.051 107 T CB 0.096 67.978 68.868 -1.642 0.000 0.959 107 T HN 0.464 nan 8.240 nan 0.000 0.525 108 G N 1.600 110.143 108.800 -0.428 0.000 2.578 108 G HA2 0.074 4.032 3.960 -0.003 0.000 0.275 108 G HA3 0.074 4.032 3.960 -0.003 0.000 0.275 108 G C 0.161 174.768 174.900 -0.488 0.000 1.271 108 G CA -0.073 44.824 45.100 -0.340 0.000 0.941 108 G HN 1.515 nan 8.290 nan 0.000 0.564 109 A N 0.799 123.390 122.820 -0.382 0.000 3.317 109 A HA 0.714 5.032 4.320 -0.003 0.000 0.307 109 A C -1.836 175.641 177.584 -0.178 0.000 1.003 109 A CA -0.041 51.724 52.037 -0.454 0.000 0.882 109 A CB 0.886 19.822 19.000 -0.107 0.000 1.136 109 A HN 0.762 nan 8.150 nan 0.000 0.488 110 P HA 0.131 nan 4.420 nan 0.000 0.268 110 P C -0.004 177.426 177.300 0.216 0.000 1.204 110 P CA 0.114 63.271 63.100 0.096 0.000 0.768 110 P CB 0.947 32.772 31.700 0.208 0.000 0.842 111 K N 1.600 122.097 120.400 0.161 0.000 2.374 111 K HA 0.097 4.416 4.320 -0.003 0.000 0.196 111 K C 0.390 177.085 176.600 0.158 0.000 1.023 111 K CA 0.069 56.449 56.287 0.156 0.000 1.103 111 K CB -0.235 32.325 32.500 0.101 0.000 0.848 111 K HN 0.568 nan 8.250 nan 0.000 0.528 112 N N -1.885 116.924 118.700 0.181 0.000 3.261 112 N HA 0.176 4.915 4.740 -0.003 0.000 0.248 112 N C -0.212 175.407 175.510 0.182 0.000 1.498 112 N CA -0.424 52.726 53.050 0.167 0.000 0.884 112 N CB 0.460 39.013 38.487 0.110 0.000 1.428 112 N HN -0.178 nan 8.380 nan 0.000 0.517 113 A N -0.890 122.015 122.820 0.142 0.000 2.168 113 A HA -0.043 4.275 4.320 -0.003 0.000 0.215 113 A C 0.604 178.238 177.584 0.083 0.000 1.152 113 A CA 1.143 53.247 52.037 0.111 0.000 0.716 113 A CB -0.581 18.456 19.000 0.062 0.000 0.794 113 A HN 0.625 nan 8.150 nan 0.000 0.465 114 E N -0.106 120.141 120.200 0.079 0.000 2.558 114 E HA 0.158 4.506 4.350 -0.003 0.000 0.205 114 E C -0.759 175.880 176.600 0.065 0.000 1.006 114 E CA -0.278 56.156 56.400 0.055 0.000 0.961 114 E CB -0.100 29.623 29.700 0.038 0.000 1.044 114 E HN 0.440 nan 8.360 nan 0.000 0.465 115 D N 0.462 120.919 120.400 0.096 0.000 2.494 115 D HA 0.563 5.201 4.640 -0.003 0.000 0.259 115 D C 0.231 176.594 176.300 0.104 0.000 1.109 115 D CA 0.810 54.864 54.000 0.089 0.000 1.040 115 D CB 1.350 42.208 40.800 0.096 0.000 1.175 115 D HN 0.139 nan 8.370 nan 0.000 0.584 116 G N 0.154 108.993 108.800 0.065 0.000 2.712 116 G HA2 -0.111 3.847 3.960 -0.003 0.000 0.686 116 G HA3 -0.111 3.847 3.960 -0.003 0.000 0.686 116 G C -1.990 172.915 174.900 0.010 0.000 1.321 116 G CA -0.246 44.875 45.100 0.036 0.000 0.813 116 G HN 0.448 nan 8.290 nan 0.000 0.599 117 P HA 0.121 nan 4.420 nan 0.000 0.231 117 P C 0.771 178.046 177.300 -0.042 0.000 1.168 117 P CA 0.812 63.880 63.100 -0.054 0.000 0.779 117 P CB 0.267 31.904 31.700 -0.105 0.000 0.844 118 L N 0.987 122.179 121.223 -0.052 0.000 2.333 118 L HA 0.535 4.874 4.340 -0.003 0.000 0.269 118 L C -2.414 174.485 176.870 0.049 0.000 1.010 118 L CA -2.702 52.118 54.840 -0.034 0.000 0.818 118 L CB 2.069 44.024 42.059 -0.172 0.000 1.306 118 L HN -0.240 nan 8.230 nan 0.000 0.430 119 P HA 0.218 nan 4.420 nan 0.000 0.281 119 P C 0.411 177.722 177.300 0.018 0.000 1.281 119 P CA -0.667 62.426 63.100 -0.013 0.000 0.811 119 P CB 0.868 32.489 31.700 -0.131 0.000 1.154 120 M N 0.156 119.752 119.600 -0.005 0.000 2.260 120 M HA -0.168 4.310 4.480 -0.003 0.000 0.261 120 M C 1.924 178.247 176.300 0.037 0.000 1.066 120 M CA 1.886 57.204 55.300 0.029 0.000 1.082 120 M CB -1.982 30.486 32.600 -0.219 0.000 1.388 120 M HN 0.461 nan 8.290 nan 0.000 0.419 121 A N -1.152 121.622 122.820 -0.077 0.000 2.125 121 A HA -0.158 4.161 4.320 -0.003 0.000 0.219 121 A C 2.369 180.031 177.584 0.130 0.000 1.156 121 A CA 1.305 53.341 52.037 -0.001 0.000 0.671 121 A CB -1.096 17.508 19.000 -0.661 0.000 0.794 121 A HN 0.592 nan 8.150 nan 0.000 0.459 122 C N -2.586 116.778 119.300 0.106 0.000 2.422 122 C HA -0.122 4.336 4.460 -0.003 0.000 0.286 122 C C 2.047 177.134 174.990 0.162 0.000 1.412 122 C CA 0.270 59.350 59.018 0.103 0.000 1.786 122 C CB -1.915 25.726 27.740 -0.164 0.000 1.835 122 C HN 0.866 nan 8.230 nan 0.000 0.533 123 W N 0.472 121.983 121.300 0.352 0.000 2.770 123 W HA -0.013 4.645 4.660 -0.002 0.000 0.256 123 W C 2.468 179.134 176.519 0.245 0.000 1.291 123 W CA 0.261 57.790 57.345 0.306 0.000 1.396 123 W CB -0.429 29.178 29.460 0.245 0.000 1.114 123 W HN 0.111 nan 8.180 nan 0.000 0.637 124 S N -0.337 115.659 115.700 0.493 0.000 2.402 124 S HA -0.214 4.255 4.470 -0.003 0.000 0.233 124 S C 1.104 175.863 174.600 0.265 0.000 1.030 124 S CA 1.097 59.535 58.200 0.397 0.000 1.003 124 S CB -0.567 62.879 63.200 0.409 0.000 0.813 124 S HN 0.280 nan 8.310 nan 0.000 0.477 125 C N 1.441 120.864 119.300 0.206 0.000 2.548 125 C HA 0.429 4.888 4.460 -0.003 0.000 0.297 125 C C 1.369 176.417 174.990 0.097 0.000 1.422 125 C CA -0.782 58.304 59.018 0.112 0.000 1.785 125 C CB -0.765 26.994 27.740 0.032 0.000 2.593 125 C HN 0.382 nan 8.230 nan 0.000 0.545 126 K N 0.115 120.616 120.400 0.168 0.000 2.502 126 K HA 0.222 4.540 4.320 -0.003 0.000 0.211 126 K C 0.271 176.973 176.600 0.169 0.000 1.259 126 K CA 0.409 56.812 56.287 0.194 0.000 0.983 126 K CB 0.915 33.612 32.500 0.328 0.000 1.054 126 K HN 0.284 nan 8.250 nan 0.000 0.572 127 S N 1.055 116.834 115.700 0.132 0.000 2.535 127 S HA 0.307 4.775 4.470 -0.003 0.000 0.272 127 S C -2.584 172.020 174.600 0.008 0.000 1.149 127 S CA -1.051 57.198 58.200 0.082 0.000 0.888 127 S CB 1.793 65.037 63.200 0.073 0.000 1.110 127 S HN -0.190 nan 8.310 nan 0.000 0.463 128 P HA 0.037 nan 4.420 nan 0.000 0.234 128 P C 0.550 177.793 177.300 -0.094 0.000 1.167 128 P CA 0.597 63.664 63.100 -0.056 0.000 0.763 128 P CB 0.067 31.750 31.700 -0.029 0.000 0.835 129 D N -0.243 120.099 120.400 -0.096 0.000 2.264 129 D HA -0.074 4.564 4.640 -0.003 0.000 0.208 129 D C 1.969 178.146 176.300 -0.204 0.000 0.966 129 D CA 0.686 54.596 54.000 -0.149 0.000 0.864 129 D CB -0.126 40.565 40.800 -0.183 0.000 0.933 129 D HN 0.027 nan 8.370 nan 0.000 0.499 130 V N 1.683 121.469 119.914 -0.213 0.000 2.255 130 V HA -0.280 3.838 4.120 -0.003 0.000 0.247 130 V C 2.666 178.489 176.094 -0.452 0.000 1.051 130 V CA 1.921 63.986 62.300 -0.390 0.000 1.018 130 V CB -0.815 30.827 31.823 -0.303 0.000 0.641 130 V HN 0.175 nan 8.190 nan 0.000 0.445 131 A N -0.140 122.497 122.820 -0.305 0.000 1.917 131 A HA -0.308 4.011 4.320 -0.003 0.000 0.219 131 A C 2.405 179.847 177.584 -0.237 0.000 1.182 131 A CA 2.337 54.210 52.037 -0.273 0.000 0.633 131 A CB -0.651 18.222 19.000 -0.212 0.000 0.819 131 A HN 0.503 nan 8.150 nan 0.000 0.448 132 R N -0.475 119.906 120.500 -0.198 0.000 2.080 132 R HA -0.116 4.223 4.340 -0.003 0.000 0.236 132 R C 2.054 178.254 176.300 -0.167 0.000 1.137 132 R CA 1.883 57.887 56.100 -0.160 0.000 0.943 132 R CB -0.412 29.808 30.300 -0.134 0.000 0.846 132 R HN 0.541 nan 8.270 nan 0.000 0.431 133 L N 0.323 121.427 121.223 -0.198 0.000 2.093 133 L HA -0.135 4.203 4.340 -0.003 0.000 0.208 133 L C 2.463 179.241 176.870 -0.154 0.000 1.085 133 L CA 0.912 55.666 54.840 -0.144 0.000 0.755 133 L CB -0.268 41.749 42.059 -0.071 0.000 0.904 133 L HN 0.308 nan 8.230 nan 0.000 0.435 134 I N -0.506 119.889 120.570 -0.291 0.000 2.226 134 I HA -0.336 3.832 4.170 -0.003 0.000 0.245 134 I C 2.678 178.702 176.117 -0.154 0.000 1.100 134 I CA 1.394 62.539 61.300 -0.258 0.000 1.374 134 I CB -0.251 37.520 38.000 -0.382 0.000 1.057 134 I HN 0.404 nan 8.210 nan 0.000 0.413 135 Q N 0.885 120.590 119.800 -0.157 0.000 2.172 135 Q HA -0.226 4.112 4.340 -0.003 0.000 0.200 135 Q C 2.258 178.205 176.000 -0.087 0.000 0.964 135 Q CA 1.307 57.041 55.803 -0.115 0.000 0.855 135 Q CB 0.124 28.791 28.738 -0.117 0.000 0.918 135 Q HN 0.364 nan 8.270 nan 0.000 0.444 136 K N -0.267 120.080 120.400 -0.088 0.000 2.137 136 K HA -0.097 4.221 4.320 -0.003 0.000 0.202 136 K C 0.373 176.943 176.600 -0.051 0.000 1.052 136 K CA 1.338 57.584 56.287 -0.068 0.000 0.961 136 K CB 0.423 32.879 32.500 -0.072 0.000 0.741 136 K HN 0.116 nan 8.250 nan 0.000 0.452 137 D N -0.660 119.713 120.400 -0.044 0.000 2.469 137 D HA 0.165 4.803 4.640 -0.003 0.000 0.213 137 D C 0.053 176.346 176.300 -0.011 0.000 1.135 137 D CA 0.619 54.605 54.000 -0.023 0.000 0.834 137 D CB 1.185 41.981 40.800 -0.006 0.000 1.009 137 D HN 0.390 nan 8.370 nan 0.000 0.507 138 G N 1.757 110.545 108.800 -0.021 0.000 2.716 138 G HA2 -0.254 3.705 3.960 -0.003 0.000 0.686 138 G HA3 -0.254 3.705 3.960 -0.003 0.000 0.686 138 G C 0.567 175.483 174.900 0.026 0.000 1.337 138 G CA -0.047 45.050 45.100 -0.006 0.000 0.829 138 G HN 0.095 nan 8.290 nan 0.000 0.599 139 E N -0.037 120.187 120.200 0.040 0.000 2.038 139 E HA -0.196 4.153 4.350 -0.003 0.000 0.195 139 E C 1.906 178.635 176.600 0.215 0.000 1.000 139 E CA 1.731 58.194 56.400 0.105 0.000 0.803 139 E CB -0.063 29.734 29.700 0.161 0.000 0.750 139 E HN 0.556 nan 8.360 nan 0.000 0.448 140 D N -0.596 119.919 120.400 0.191 0.000 2.133 140 D HA -0.149 4.490 4.640 -0.003 0.000 0.195 140 D C 1.806 178.198 176.300 0.152 0.000 0.997 140 D CA 1.447 55.561 54.000 0.191 0.000 0.840 140 D CB -0.676 40.184 40.800 0.099 0.000 0.947 140 D HN 0.387 nan 8.370 nan 0.000 0.452 141 G N -0.654 108.198 108.800 0.087 0.000 2.422 141 G HA2 -0.273 3.686 3.960 -0.003 0.000 0.218 141 G HA3 -0.273 3.686 3.960 -0.003 0.000 0.218 141 G C 1.579 176.525 174.900 0.077 0.000 1.140 141 G CA 0.606 45.739 45.100 0.055 0.000 0.775 141 G HN 0.382 nan 8.290 nan 0.000 0.545 142 Y N 0.350 120.613 120.300 -0.062 0.000 2.200 142 Y HA 0.002 4.550 4.550 -0.003 0.000 0.290 142 Y C 2.102 177.936 175.900 -0.111 0.000 1.137 142 Y CA 1.339 59.345 58.100 -0.157 0.000 1.163 142 Y CB -0.120 38.146 38.460 -0.323 0.000 0.988 142 Y HN 0.122 nan 8.280 nan 0.000 0.518 143 F N -0.381 119.430 119.950 -0.232 0.000 2.456 143 F HA 0.034 4.559 4.527 -0.003 0.000 0.298 143 F C 1.063 176.740 175.800 -0.206 0.000 1.104 143 F CA 0.728 58.517 58.000 -0.351 0.000 1.435 143 F CB -1.013 37.903 39.000 -0.140 0.000 1.078 143 F HN 0.073 nan 8.300 nan 0.000 0.546 144 H N 0.186 119.251 119.070 -0.008 0.000 2.928 144 H HA 0.415 4.970 4.556 -0.003 0.000 0.338 144 H C 0.767 176.072 175.328 -0.039 0.000 1.047 144 H CA 0.676 56.717 56.048 -0.012 0.000 1.435 144 H CB -0.049 29.712 29.762 -0.001 0.000 1.428 144 H HN 0.376 nan 8.280 nan 0.000 0.590 145 G N 3.609 112.100 108.800 -0.516 0.000 2.681 145 G HA2 -0.178 3.780 3.960 -0.003 0.000 0.220 145 G HA3 -0.178 3.780 3.960 -0.003 0.000 0.220 145 G C -0.963 173.860 174.900 -0.128 0.000 1.353 145 G CA -0.365 44.547 45.100 -0.314 0.000 0.872 145 G HN 0.681 nan 8.290 nan 0.000 0.557 146 K N -0.803 119.570 120.400 -0.045 0.000 2.087 146 K HA 0.343 4.662 4.320 -0.003 0.000 0.255 146 K C 0.929 177.606 176.600 0.127 0.000 0.988 146 K CA -0.317 55.998 56.287 0.046 0.000 0.915 146 K CB 1.338 33.884 32.500 0.076 0.000 1.043 146 K HN 0.656 nan 8.250 nan 0.000 0.457 147 W N 2.896 124.181 121.300 -0.025 0.000 2.302 147 W HA -0.336 4.323 4.660 -0.002 0.000 0.320 147 W C 1.768 178.408 176.519 0.202 0.000 1.241 147 W CA 3.135 60.465 57.345 -0.025 0.000 1.264 147 W CB -0.376 28.942 29.460 -0.236 0.000 1.154 147 W HN 0.765 nan 8.180 nan 0.000 0.483 148 A N 0.869 123.829 122.820 0.233 0.000 1.940 148 A HA -0.326 3.993 4.320 -0.003 0.000 0.221 148 A C 2.150 179.689 177.584 -0.075 0.000 1.190 148 A CA 2.244 54.369 52.037 0.147 0.000 0.647 148 A CB -1.108 18.087 19.000 0.326 0.000 0.821 148 A HN 0.425 nan 8.150 nan 0.000 0.457 149 R N -1.309 119.171 120.500 -0.033 0.000 2.133 149 R HA -0.213 4.125 4.340 -0.003 0.000 0.245 149 R C 2.263 178.394 176.300 -0.281 0.000 1.137 149 R CA 1.794 57.828 56.100 -0.111 0.000 0.947 149 R CB -0.932 29.335 30.300 -0.056 0.000 0.865 149 R HN 0.570 nan 8.270 nan 0.000 0.437 150 G N -0.867 107.774 108.800 -0.265 0.000 2.679 150 G HA2 -0.096 3.862 3.960 -0.003 0.000 0.212 150 G HA3 -0.096 3.862 3.960 -0.003 0.000 0.212 150 G C 1.407 175.671 174.900 -1.061 0.000 1.137 150 G CA 0.645 45.377 45.100 -0.613 0.000 0.787 150 G HN 0.484 nan 8.290 nan 0.000 0.534 151 G N 2.037 110.107 108.800 -1.217 0.000 2.649 151 G HA2 -0.250 3.708 3.960 -0.003 0.000 0.220 151 G HA3 -0.250 3.708 3.960 -0.003 0.000 0.220 151 G C 0.076 174.044 174.900 -1.553 0.000 1.189 151 G CA 1.345 45.002 45.100 -2.405 0.000 0.777 151 G HN 0.504 nan 8.290 nan 0.000 0.602 152 P HA 0.247 nan 4.420 nan 0.000 0.261 152 P C 0.564 177.624 177.300 -0.399 0.000 1.352 152 P CA 0.450 63.241 63.100 -0.516 0.000 0.891 152 P CB 0.915 32.424 31.700 -0.319 0.000 1.383 153 E N -0.451 119.432 120.200 -0.528 0.000 2.421 153 E HA 0.229 4.578 4.350 -0.003 0.000 0.209 153 E C 0.600 176.931 176.600 -0.448 0.000 0.871 153 E CA 0.219 56.374 56.400 -0.409 0.000 1.064 153 E CB 0.755 30.224 29.700 -0.385 0.000 1.075 153 E HN 0.323 nan 8.360 nan 0.000 0.513 154 I N 2.507 122.656 120.570 -0.701 0.000 2.442 154 I HA 0.057 4.226 4.170 -0.003 0.000 0.279 154 I C 0.838 176.671 176.117 -0.474 0.000 1.081 154 I CA -0.224 60.664 61.300 -0.687 0.000 1.197 154 I CB 1.069 38.336 38.000 -1.222 0.000 1.394 154 I HN -0.175 nan 8.210 nan 0.000 0.488 155 V N 0.306 120.084 119.914 -0.227 0.000 3.426 155 V HA 0.352 4.470 4.120 -0.003 0.000 0.279 155 V C 0.619 176.714 176.094 0.003 0.000 1.544 155 V CA -0.206 62.040 62.300 -0.090 0.000 1.017 155 V CB -0.190 31.586 31.823 -0.080 0.000 0.821 155 V HN 0.492 nan 8.190 nan 0.000 0.432 156 N N 2.950 121.652 118.700 0.002 0.000 2.498 156 N HA 0.340 5.078 4.740 -0.003 0.000 0.287 156 N C -0.700 174.882 175.510 0.121 0.000 1.097 156 N CA -0.271 52.822 53.050 0.072 0.000 0.973 156 N CB 0.952 39.477 38.487 0.065 0.000 1.153 156 N HN 0.309 nan 8.380 nan 0.000 0.472 157 N N 1.164 119.970 118.700 0.177 0.000 2.407 157 N HA -0.014 4.724 4.740 -0.003 0.000 0.250 157 N C 0.293 175.963 175.510 0.266 0.000 1.236 157 N CA -0.091 53.076 53.050 0.194 0.000 0.879 157 N CB 0.545 39.120 38.487 0.146 0.000 1.088 157 N HN 0.494 nan 8.380 nan 0.000 0.450 158 L N 1.095 122.437 121.223 0.198 0.000 2.678 158 L HA 0.059 4.398 4.340 -0.003 0.000 0.285 158 L C 0.856 177.958 176.870 0.387 0.000 1.233 158 L CA 0.595 55.538 54.840 0.172 0.000 0.920 158 L CB -0.421 41.667 42.059 0.048 0.000 1.176 158 L HN 0.705 nan 8.230 nan 0.000 0.495 159 G N 2.463 111.420 108.800 0.263 0.000 2.731 159 G HA2 0.207 4.166 3.960 -0.003 0.000 0.309 159 G HA3 0.207 4.166 3.960 -0.003 0.000 0.309 159 G C 0.423 175.288 174.900 -0.057 0.000 1.273 159 G CA 0.136 45.348 45.100 0.187 0.000 0.798 159 G HN 0.663 nan 8.290 nan 0.000 0.509 160 C N 0.614 119.771 119.300 -0.238 0.000 2.413 160 C HA 0.155 4.613 4.460 -0.003 0.000 0.276 160 C C 3.288 178.143 174.990 -0.225 0.000 1.248 160 C CA 1.725 60.590 59.018 -0.255 0.000 1.742 160 C CB -1.260 26.160 27.740 -0.532 0.000 2.017 160 C HN 0.806 nan 8.230 nan 0.000 0.481 161 A N 0.302 123.000 122.820 -0.202 0.000 2.167 161 A HA -0.068 4.250 4.320 -0.003 0.000 0.214 161 A C 1.678 179.153 177.584 -0.181 0.000 1.151 161 A CA 1.176 53.090 52.037 -0.205 0.000 0.735 161 A CB -0.402 18.518 19.000 -0.134 0.000 0.802 161 A HN 0.548 nan 8.150 nan 0.000 0.467 162 D N -0.659 119.654 120.400 -0.145 0.000 2.178 162 D HA -0.086 4.553 4.640 -0.003 0.000 0.202 162 D C 1.412 177.591 176.300 -0.203 0.000 0.974 162 D CA 1.419 55.329 54.000 -0.151 0.000 0.841 162 D CB -0.020 40.720 40.800 -0.100 0.000 0.953 162 D HN 0.491 nan 8.370 nan 0.000 0.478 163 C N -0.791 118.365 119.300 -0.241 0.000 3.364 163 C HA 0.196 4.654 4.460 -0.003 0.000 0.340 163 C C 0.588 175.295 174.990 -0.473 0.000 1.336 163 C CA -0.416 58.388 59.018 -0.356 0.000 1.778 163 C CB 0.132 27.629 27.740 -0.405 0.000 2.398 163 C HN 0.240 nan 8.230 nan 0.000 0.667 164 H N 1.190 120.107 119.070 -0.255 0.000 2.572 164 H HA 0.262 4.816 4.556 -0.003 0.000 0.359 164 H C -0.792 174.292 175.328 -0.406 0.000 1.134 164 H CA -0.193 55.651 56.048 -0.339 0.000 1.187 164 H CB 1.044 30.456 29.762 -0.583 0.000 1.597 164 H HN 0.003 nan 8.280 nan 0.000 0.524 165 N N 1.725 120.315 118.700 -0.183 0.000 2.807 165 N HA -0.045 4.694 4.740 -0.003 0.000 0.259 165 N C 1.039 176.344 175.510 -0.341 0.000 1.149 165 N CA -0.018 52.910 53.050 -0.202 0.000 1.042 165 N CB 0.274 38.711 38.487 -0.084 0.000 1.367 165 N HN 0.668 nan 8.380 nan 0.000 0.516 166 T N -0.664 113.562 114.554 -0.546 0.000 2.881 166 T HA -0.109 4.240 4.350 -0.003 0.000 0.270 166 T C 1.653 176.254 174.700 -0.165 0.000 1.068 166 T CA 0.997 62.658 62.100 -0.732 0.000 1.131 166 T CB -0.172 68.284 68.868 -0.686 0.000 0.871 166 T HN 0.305 nan 8.240 nan 0.000 0.479 167 A N 1.381 124.150 122.820 -0.086 0.000 2.066 167 A HA 0.245 4.563 4.320 -0.003 0.000 0.218 167 A C 1.670 179.273 177.584 0.032 0.000 1.157 167 A CA 0.687 52.726 52.037 0.003 0.000 0.670 167 A CB -0.712 18.278 19.000 -0.017 0.000 0.804 167 A HN 0.572 nan 8.150 nan 0.000 0.453 168 S N 0.784 116.499 115.700 0.026 0.000 2.537 168 S HA 0.189 4.658 4.470 -0.003 0.000 0.286 168 S C -0.932 173.734 174.600 0.109 0.000 1.299 168 S CA -0.817 57.419 58.200 0.061 0.000 1.067 168 S CB 0.676 63.915 63.200 0.066 0.000 0.864 168 S HN 0.282 nan 8.310 nan 0.000 0.494 169 P HA -0.104 nan 4.420 nan 0.000 0.223 169 P C 0.732 178.082 177.300 0.084 0.000 1.144 169 P CA 0.958 64.104 63.100 0.077 0.000 0.783 169 P CB 0.122 31.848 31.700 0.045 0.000 0.771 170 E N -1.098 119.157 120.200 0.091 0.000 2.285 170 E HA -0.086 4.262 4.350 -0.003 0.000 0.194 170 E C 1.850 178.512 176.600 0.103 0.000 0.997 170 E CA 0.391 56.838 56.400 0.078 0.000 0.845 170 E CB -0.834 28.906 29.700 0.068 0.000 0.782 170 E HN 0.341 nan 8.360 nan 0.000 0.491 171 F N 2.193 122.145 119.950 0.003 0.000 2.102 171 F HA -0.181 4.345 4.527 -0.003 0.000 0.298 171 F C 2.370 178.223 175.800 0.088 0.000 1.105 171 F CA 1.467 59.454 58.000 -0.022 0.000 1.239 171 F CB -0.107 38.838 39.000 -0.091 0.000 0.991 171 F HN 0.009 nan 8.300 nan 0.000 0.474 172 A N 0.309 123.212 122.820 0.139 0.000 1.927 172 A HA -0.303 4.015 4.320 -0.003 0.000 0.220 172 A C 2.118 179.664 177.584 -0.063 0.000 1.185 172 A CA 2.214 54.276 52.037 0.042 0.000 0.639 172 A CB -0.827 18.212 19.000 0.064 0.000 0.820 172 A HN 0.490 nan 8.150 nan 0.000 0.451 173 K N -1.776 118.602 120.400 -0.036 0.000 2.515 173 K HA 0.141 4.459 4.320 -0.003 0.000 0.196 173 K C 1.044 177.602 176.600 -0.070 0.000 1.038 173 K CA 0.543 56.800 56.287 -0.050 0.000 0.967 173 K CB -0.180 32.308 32.500 -0.020 0.000 0.780 173 K HN 0.793 nan 8.250 nan 0.000 0.483 174 G N 1.170 109.904 108.800 -0.111 0.000 2.148 174 G HA2 -0.173 3.786 3.960 -0.003 0.000 0.203 174 G HA3 -0.173 3.786 3.960 -0.003 0.000 0.203 174 G C -0.479 174.356 174.900 -0.109 0.000 0.993 174 G CA -0.451 44.574 45.100 -0.124 0.000 0.661 174 G HN 0.005 nan 8.290 nan 0.000 0.518 175 K N 0.419 120.771 120.400 -0.080 0.000 2.172 175 K HA 0.445 4.763 4.320 -0.003 0.000 0.276 175 K C -1.364 175.262 176.600 0.044 0.000 1.013 175 K CA -2.110 54.174 56.287 -0.005 0.000 0.913 175 K CB 1.910 34.429 32.500 0.032 0.000 1.055 175 K HN 0.024 nan 8.250 nan 0.000 0.461 176 P HA -0.131 nan 4.420 nan 0.000 0.217 176 P C -0.580 176.958 177.300 0.397 0.000 1.150 176 P CA 0.725 63.988 63.100 0.272 0.000 0.832 176 P CB 0.229 32.084 31.700 0.258 0.000 0.787 177 E N -0.671 119.667 120.200 0.230 0.000 2.183 177 E HA -0.189 4.159 4.350 -0.003 0.000 0.196 177 E C -0.064 176.647 176.600 0.185 0.000 1.364 177 E CA 0.460 56.969 56.400 0.181 0.000 0.700 177 E CB -2.071 27.728 29.700 0.166 0.000 1.106 177 E HN 0.427 nan 8.360 nan 0.000 0.347 178 L N -0.165 121.164 121.223 0.177 0.000 2.506 178 L HA 0.106 4.444 4.340 -0.003 0.000 0.281 178 L C 1.154 178.127 176.870 0.171 0.000 1.228 178 L CA 1.064 55.979 54.840 0.126 0.000 0.850 178 L CB 0.394 42.558 42.059 0.174 0.000 1.110 178 L HN 0.173 nan 8.230 nan 0.000 0.496 179 T N 2.630 117.149 114.554 -0.058 0.000 2.853 179 T HA 0.466 4.814 4.350 -0.003 0.000 0.311 179 T C -0.953 173.380 174.700 -0.612 0.000 1.307 179 T CA -0.654 61.282 62.100 -0.274 0.000 1.019 179 T CB 1.088 69.846 68.868 -0.183 0.000 1.264 179 T HN 0.342 nan 8.240 nan 0.000 0.497 180 L N 3.706 124.399 121.223 -0.883 0.000 2.259 180 L HA 0.346 4.684 4.340 -0.003 0.000 0.288 180 L C 1.463 178.065 176.870 -0.447 0.000 1.051 180 L CA -0.525 53.904 54.840 -0.685 0.000 0.824 180 L CB 1.432 43.031 42.059 -0.766 0.000 1.206 180 L HN 0.864 nan 8.230 nan 0.000 0.429 181 S N 1.771 117.249 115.700 -0.370 0.000 2.593 181 S HA 0.134 4.603 4.470 -0.003 0.000 0.217 181 S C 0.726 175.109 174.600 -0.362 0.000 0.966 181 S CA -0.250 57.762 58.200 -0.314 0.000 0.914 181 S CB 0.019 63.060 63.200 -0.266 0.000 0.776 181 S HN 0.479 nan 8.310 nan 0.000 0.523 182 R N 1.698 121.924 120.500 -0.456 0.000 2.275 182 R HA 0.385 4.723 4.340 -0.003 0.000 0.326 182 R C -2.522 173.354 176.300 -0.707 0.000 0.973 182 R CA -2.458 53.224 56.100 -0.697 0.000 0.854 182 R CB 0.663 30.407 30.300 -0.927 0.000 1.156 182 R HN 0.115 nan 8.270 nan 0.000 0.487 183 P HA -0.178 nan 4.420 nan 0.000 0.215 183 P C 1.063 178.189 177.300 -0.290 0.000 1.153 183 P CA 1.364 64.285 63.100 -0.298 0.000 0.853 183 P CB -0.105 31.510 31.700 -0.141 0.000 0.788 184 Y N -0.756 119.448 120.300 -0.159 0.000 2.256 184 Y HA -0.004 4.545 4.550 -0.003 0.000 0.288 184 Y C 2.273 177.812 175.900 -0.603 0.000 1.155 184 Y CA 0.739 58.659 58.100 -0.301 0.000 1.203 184 Y CB -1.960 36.376 38.460 -0.207 0.000 0.980 184 Y HN -0.125 nan 8.280 nan 0.000 0.530 185 A N 1.246 123.662 122.820 -0.672 0.000 1.929 185 A HA 0.112 4.430 4.320 -0.003 0.000 0.216 185 A C 2.485 179.857 177.584 -0.354 0.000 1.176 185 A CA 1.409 53.104 52.037 -0.571 0.000 0.628 185 A CB -1.234 17.583 19.000 -0.305 0.000 0.816 185 A HN 0.601 nan 8.150 nan 0.000 0.444 186 A N 0.286 122.920 122.820 -0.309 0.000 1.877 186 A HA -0.172 4.146 4.320 -0.003 0.000 0.216 186 A C 2.246 179.762 177.584 -0.112 0.000 1.186 186 A CA 1.509 53.440 52.037 -0.177 0.000 0.620 186 A CB -0.486 18.411 19.000 -0.172 0.000 0.822 186 A HN 0.542 nan 8.150 nan 0.000 0.443 187 R N -0.512 119.897 120.500 -0.152 0.000 2.081 187 R HA -0.095 4.243 4.340 -0.003 0.000 0.235 187 R C 2.461 178.711 176.300 -0.084 0.000 1.131 187 R CA 1.239 57.280 56.100 -0.099 0.000 0.960 187 R CB -0.533 29.705 30.300 -0.104 0.000 0.856 187 R HN 0.508 nan 8.270 nan 0.000 0.436 188 A N 1.053 123.743 122.820 -0.217 0.000 1.933 188 A HA -0.141 4.178 4.320 -0.003 0.000 0.218 188 A C 2.125 179.834 177.584 0.209 0.000 1.175 188 A CA 1.251 53.214 52.037 -0.123 0.000 0.628 188 A CB -0.251 18.380 19.000 -0.614 0.000 0.814 188 A HN 0.111 nan 8.150 nan 0.000 0.444 189 M N -0.514 119.173 119.600 0.146 0.000 2.200 189 M HA -0.076 4.402 4.480 -0.003 0.000 0.265 189 M C 1.847 178.262 176.300 0.191 0.000 1.066 189 M CA 1.254 56.697 55.300 0.238 0.000 1.127 189 M CB -1.417 31.296 32.600 0.189 0.000 1.379 189 M HN 0.527 nan 8.290 nan 0.000 0.420 190 E N 0.403 120.678 120.200 0.125 0.000 2.110 190 E HA -0.104 4.244 4.350 -0.003 0.000 0.193 190 E C 2.019 178.690 176.600 0.118 0.000 0.988 190 E CA 1.193 57.655 56.400 0.104 0.000 0.804 190 E CB -0.095 29.645 29.700 0.067 0.000 0.745 190 E HN 0.489 nan 8.360 nan 0.000 0.458 191 A N 1.532 124.434 122.820 0.137 0.000 2.070 191 A HA -0.125 4.193 4.320 -0.003 0.000 0.220 191 A C 2.091 179.782 177.584 0.178 0.000 1.159 191 A CA 0.932 53.059 52.037 0.150 0.000 0.656 191 A CB -0.705 18.390 19.000 0.159 0.000 0.800 191 A HN 0.413 nan 8.150 nan 0.000 0.453 192 I N -5.051 115.648 120.570 0.215 0.000 3.861 192 I HA 0.504 4.672 4.170 -0.003 0.000 0.329 192 I C 1.026 177.219 176.117 0.128 0.000 1.321 192 I CA 0.419 61.821 61.300 0.170 0.000 1.126 192 I CB -0.205 37.901 38.000 0.177 0.000 1.018 192 I HN 0.272 nan 8.210 nan 0.000 0.407 193 G N 2.238 111.110 108.800 0.120 0.000 2.137 193 G HA2 -0.285 3.673 3.960 -0.003 0.000 0.237 193 G HA3 -0.285 3.673 3.960 -0.003 0.000 0.237 193 G C 0.093 175.052 174.900 0.099 0.000 1.002 193 G CA 0.097 45.253 45.100 0.093 0.000 0.702 193 G HN 0.572 nan 8.290 nan 0.000 0.515 194 K N 0.572 121.050 120.400 0.130 0.000 3.206 194 K HA 0.321 4.639 4.320 -0.003 0.000 0.180 194 K C -2.725 173.959 176.600 0.141 0.000 1.088 194 K CA -1.729 54.639 56.287 0.136 0.000 0.872 194 K CB 1.691 34.301 32.500 0.182 0.000 0.976 194 K HN 0.140 nan 8.250 nan 0.000 0.564 195 P HA -0.092 nan 4.420 nan 0.000 0.262 195 P C 0.273 177.653 177.300 0.133 0.000 1.182 195 P CA 0.006 63.177 63.100 0.117 0.000 0.761 195 P CB 0.354 32.101 31.700 0.080 0.000 0.795 196 F N 4.618 124.581 119.950 0.021 0.000 2.095 196 F HA -0.246 4.280 4.527 -0.003 0.000 0.298 196 F C 2.065 177.870 175.800 0.008 0.000 1.104 196 F CA 1.884 59.892 58.000 0.013 0.000 1.232 196 F CB -0.181 38.810 39.000 -0.015 0.000 0.987 196 F HN 0.363 nan 8.300 nan 0.000 0.475 197 E N 0.631 120.893 120.200 0.105 0.000 2.268 197 E HA -0.206 4.142 4.350 -0.003 0.000 0.195 197 E C 1.413 177.971 176.600 -0.070 0.000 0.995 197 E CA 1.263 57.666 56.400 0.005 0.000 0.836 197 E CB -0.745 29.003 29.700 0.082 0.000 0.763 197 E HN 0.477 nan 8.360 nan 0.000 0.491 198 K N 0.530 120.901 120.400 -0.048 0.000 2.374 198 K HA 0.305 4.624 4.320 -0.003 0.000 0.196 198 K C 0.477 177.039 176.600 -0.064 0.000 1.023 198 K CA 0.266 56.529 56.287 -0.040 0.000 1.103 198 K CB 0.802 33.301 32.500 -0.001 0.000 0.848 198 K HN 0.111 nan 8.250 nan 0.000 0.528 199 A N 1.001 123.742 122.820 -0.132 0.000 2.295 199 A HA 0.599 4.918 4.320 -0.003 0.000 0.318 199 A C 0.421 177.916 177.584 -0.148 0.000 1.134 199 A CA -0.456 51.513 52.037 -0.113 0.000 0.827 199 A CB 0.704 19.633 19.000 -0.119 0.000 1.136 199 A HN 0.211 nan 8.150 nan 0.000 0.493 200 G N -0.603 108.156 108.800 -0.069 0.000 2.634 200 G HA2 0.331 4.289 3.960 -0.003 0.000 0.255 200 G HA3 0.331 4.289 3.960 -0.003 0.000 0.255 200 G C 0.892 175.710 174.900 -0.136 0.000 1.205 200 G CA 0.036 45.097 45.100 -0.066 0.000 0.884 200 G HN 0.983 nan 8.290 nan 0.000 0.549 201 R N -0.103 120.266 120.500 -0.218 0.000 2.113 201 R HA -0.181 4.157 4.340 -0.003 0.000 0.244 201 R C 2.024 178.077 176.300 -0.412 0.000 1.142 201 R CA 2.084 57.939 56.100 -0.408 0.000 0.953 201 R CB -0.368 29.536 30.300 -0.659 0.000 0.860 201 R HN 0.543 nan 8.270 nan 0.000 0.438 202 F N 0.798 120.753 119.950 0.009 0.000 2.206 202 F HA -0.044 4.481 4.527 -0.003 0.000 0.298 202 F C 2.103 177.949 175.800 0.077 0.000 1.090 202 F CA 0.993 59.018 58.000 0.041 0.000 1.323 202 F CB -0.376 38.652 39.000 0.047 0.000 1.028 202 F HN 0.055 nan 8.300 nan 0.000 0.492 203 D N 0.029 120.552 120.400 0.206 0.000 2.117 203 D HA -0.162 4.476 4.640 -0.003 0.000 0.197 203 D C 2.190 178.587 176.300 0.162 0.000 0.987 203 D CA 1.136 55.261 54.000 0.209 0.000 0.829 203 D CB -0.494 40.405 40.800 0.164 0.000 0.961 203 D HN 0.321 nan 8.370 nan 0.000 0.460 204 Q N 0.177 119.983 119.800 0.010 0.000 2.096 204 Q HA -0.211 4.127 4.340 -0.003 0.000 0.204 204 Q C 2.228 178.326 176.000 0.164 0.000 0.982 204 Q CA 1.141 56.943 55.803 -0.002 0.000 0.850 204 Q CB -0.133 28.402 28.738 -0.339 0.000 0.901 204 Q HN 0.455 nan 8.270 nan 0.000 0.422 205 Q N -0.046 119.798 119.800 0.074 0.000 2.029 205 Q HA -0.199 4.139 4.340 -0.003 0.000 0.209 205 Q C 2.232 178.265 176.000 0.054 0.000 0.999 205 Q CA 1.932 57.770 55.803 0.059 0.000 0.857 205 Q CB -0.125 28.652 28.738 0.065 0.000 0.926 205 Q HN 0.257 nan 8.270 nan 0.000 0.415 206 S N 0.191 115.923 115.700 0.053 0.000 2.423 206 S HA -0.069 4.399 4.470 -0.003 0.000 0.231 206 S C 1.816 176.513 174.600 0.160 0.000 1.014 206 S CA 0.896 59.071 58.200 -0.043 0.000 0.965 206 S CB -0.079 62.905 63.200 -0.360 0.000 0.785 206 S HN 0.308 nan 8.310 nan 0.000 0.495 207 M N 0.485 120.230 119.600 0.241 0.000 2.229 207 M HA -0.044 4.435 4.480 -0.003 0.000 0.264 207 M C 2.055 178.405 176.300 0.084 0.000 1.063 207 M CA 0.850 56.258 55.300 0.180 0.000 1.114 207 M CB -0.501 32.299 32.600 0.334 0.000 1.387 207 M HN 0.148 nan 8.290 nan 0.000 0.420 208 V N 0.127 120.095 119.914 0.089 0.000 2.287 208 V HA -0.329 3.790 4.120 -0.003 0.000 0.248 208 V C 2.321 178.414 176.094 -0.000 0.000 1.053 208 V CA 1.978 64.268 62.300 -0.017 0.000 1.027 208 V CB -0.566 31.236 31.823 -0.035 0.000 0.646 208 V HN 0.609 nan 8.190 nan 0.000 0.447 209 C N 0.458 119.777 119.300 0.031 0.000 2.435 209 C HA 0.011 4.469 4.460 -0.003 0.000 0.279 209 C C 2.632 177.725 174.990 0.171 0.000 1.321 209 C CA 0.333 59.401 59.018 0.083 0.000 1.752 209 C CB -1.777 25.948 27.740 -0.025 0.000 1.959 209 C HN 0.650 nan 8.230 nan 0.000 0.500 210 G N -0.164 108.722 108.800 0.142 0.000 2.882 210 G HA2 -0.080 3.879 3.960 -0.003 0.000 0.206 210 G HA3 -0.080 3.879 3.960 -0.003 0.000 0.206 210 G C 1.491 176.494 174.900 0.173 0.000 1.155 210 G CA 0.029 45.210 45.100 0.135 0.000 0.800 210 G HN 0.708 nan 8.290 nan 0.000 0.524 211 Q N -1.106 118.771 119.800 0.130 0.000 2.311 211 Q HA 0.010 4.349 4.340 -0.003 0.000 0.203 211 Q C 1.794 177.942 176.000 0.247 0.000 0.954 211 Q CA 0.938 56.839 55.803 0.163 0.000 0.885 211 Q CB 0.127 28.861 28.738 -0.007 0.000 0.963 211 Q HN 0.599 nan 8.270 nan 0.000 0.471 212 C N -2.267 117.112 119.300 0.131 0.000 3.505 212 C HA 0.126 4.585 4.460 -0.003 0.000 0.571 212 C C 0.889 175.835 174.990 -0.072 0.000 1.337 212 C CA -0.478 58.546 59.018 0.011 0.000 2.562 212 C CB -0.036 27.653 27.740 -0.086 0.000 3.703 212 C HN 0.400 nan 8.230 nan 0.000 0.526 213 H N 2.329 121.437 119.070 0.065 0.000 2.966 213 H HA 0.393 4.947 4.556 -0.003 0.000 0.217 213 H C -0.081 175.410 175.328 0.272 0.000 1.906 213 H CA 0.896 57.017 56.048 0.122 0.000 1.351 213 H CB -0.273 29.547 29.762 0.097 0.000 1.722 213 H HN 0.465 nan 8.280 nan 0.000 0.562 214 V N -0.841 119.290 119.914 0.361 0.000 3.216 214 V HA 0.362 4.481 4.120 -0.003 0.000 0.302 214 V C -0.374 175.863 176.094 0.237 0.000 1.286 214 V CA -1.390 61.074 62.300 0.272 0.000 1.048 214 V CB 2.713 34.409 31.823 -0.211 0.000 1.081 214 V HN 0.243 nan 8.190 nan 0.000 0.442 215 E N 2.028 122.352 120.200 0.207 0.000 2.313 215 E HA 0.618 4.966 4.350 -0.003 0.000 0.276 215 E C -0.915 175.756 176.600 0.117 0.000 1.031 215 E CA 0.045 56.517 56.400 0.119 0.000 0.857 215 E CB 0.961 30.796 29.700 0.226 0.000 1.040 215 E HN 1.052 nan 8.360 nan 0.000 0.408 216 Y N 1.679 121.994 120.300 0.025 0.000 2.689 216 Y HA 0.706 5.255 4.550 -0.002 0.000 0.333 216 Y C -1.494 174.536 175.900 0.218 0.000 1.190 216 Y CA -1.503 56.647 58.100 0.084 0.000 1.063 216 Y CB 0.765 39.222 38.460 -0.005 0.000 1.294 216 Y HN 0.545 nan 8.280 nan 0.000 0.466 217 Y N -1.248 119.103 120.300 0.086 0.000 2.644 217 Y HA 0.781 5.330 4.550 -0.002 0.000 0.338 217 Y C -2.211 173.802 175.900 0.190 0.000 1.119 217 Y CA -3.055 54.987 58.100 -0.096 0.000 1.060 217 Y CB 0.908 39.192 38.460 -0.293 0.000 1.294 217 Y HN 0.461 nan 8.280 nan 0.000 0.472 218 F N 2.157 122.148 119.950 0.067 0.000 2.371 218 F HA 0.331 4.857 4.527 -0.002 0.000 0.363 218 F C -0.002 175.696 175.800 -0.170 0.000 1.122 218 F CA -1.103 56.843 58.000 -0.090 0.000 1.129 218 F CB 0.558 39.605 39.000 0.077 0.000 1.173 218 F HN 0.561 nan 8.300 nan 0.000 0.489 219 D N 1.928 122.178 120.400 -0.250 0.000 2.210 219 D HA 0.537 5.175 4.640 -0.003 0.000 0.249 219 D C 0.420 176.696 176.300 -0.040 0.000 1.078 219 D CA 0.589 54.476 54.000 -0.188 0.000 0.875 219 D CB 1.384 41.956 40.800 -0.379 0.000 1.175 219 D HN 0.860 nan 8.370 nan 0.000 0.440 220 G N 3.447 112.297 108.800 0.083 0.000 2.756 220 G HA2 -0.215 3.743 3.960 -0.003 0.000 0.678 220 G HA3 -0.215 3.743 3.960 -0.003 0.000 0.678 220 G C 0.725 175.669 174.900 0.073 0.000 1.349 220 G CA 0.012 45.150 45.100 0.064 0.000 0.847 220 G HN 0.692 nan 8.290 nan 0.000 0.548 221 K N -0.451 119.987 120.400 0.063 0.000 2.211 221 K HA -0.036 4.283 4.320 -0.003 0.000 0.203 221 K C 1.593 178.218 176.600 0.041 0.000 1.050 221 K CA 1.682 58.007 56.287 0.063 0.000 0.945 221 K CB 0.003 32.541 32.500 0.063 0.000 0.732 221 K HN 0.274 nan 8.250 nan 0.000 0.451 222 N N 1.058 119.772 118.700 0.024 0.000 2.336 222 N HA 0.037 4.775 4.740 -0.003 0.000 0.189 222 N C -0.925 174.522 175.510 -0.106 0.000 1.113 222 N CA 0.036 53.092 53.050 0.009 0.000 0.858 222 N CB 0.133 38.662 38.487 0.070 0.000 0.970 222 N HN 0.145 nan 8.380 nan 0.000 0.471 223 K N -0.571 119.755 120.400 -0.124 0.000 3.689 223 K HA -0.211 4.108 4.320 -0.003 0.000 0.276 223 K C -0.698 175.527 176.600 -0.625 0.000 0.932 223 K CA 0.445 56.590 56.287 -0.237 0.000 0.758 223 K CB -1.853 30.507 32.500 -0.234 0.000 1.500 223 K HN 0.249 nan 8.250 nan 0.000 0.448 224 A N 0.697 123.093 122.820 -0.706 0.000 2.316 224 A HA 0.453 4.772 4.320 -0.003 0.000 0.284 224 A C 0.622 177.656 177.584 -0.918 0.000 1.115 224 A CA -0.620 50.544 52.037 -1.456 0.000 0.812 224 A CB 0.869 19.290 19.000 -0.964 0.000 1.064 224 A HN 0.204 nan 8.150 nan 0.000 0.489 225 V N 2.343 121.655 119.914 -1.003 0.000 2.521 225 V HA 0.213 4.332 4.120 -0.003 0.000 0.286 225 V C 0.494 176.354 176.094 -0.389 0.000 1.034 225 V CA 0.486 62.531 62.300 -0.425 0.000 1.045 225 V CB 0.471 31.890 31.823 -0.673 0.000 0.974 225 V HN 0.891 nan 8.190 nan 0.000 0.480 226 K N 5.366 125.621 120.400 -0.242 0.000 2.427 226 K HA 0.541 4.859 4.320 -0.003 0.000 0.252 226 K C -1.120 175.541 176.600 0.102 0.000 0.931 226 K CA -0.606 55.528 56.287 -0.254 0.000 0.793 226 K CB 1.481 33.653 32.500 -0.546 0.000 1.211 226 K HN 0.507 nan 8.250 nan 0.000 0.426 227 F N 4.539 124.318 119.950 -0.286 0.000 2.411 227 F HA 0.286 4.811 4.527 -0.003 0.000 0.350 227 F C -1.426 174.151 175.800 -0.371 0.000 1.114 227 F CA -2.432 55.285 58.000 -0.472 0.000 1.135 227 F CB 1.301 39.527 39.000 -1.291 0.000 1.120 227 F HN 0.331 nan 8.300 nan 0.000 0.495 228 P HA -0.004 nan 4.420 nan 0.000 0.218 228 P C -0.206 176.964 177.300 -0.216 0.000 1.793 228 P CA 0.052 62.894 63.100 -0.430 0.000 0.941 228 P CB -0.285 31.009 31.700 -0.677 0.000 1.919 229 W N 0.073 121.238 121.300 -0.225 0.000 3.220 229 W HA 0.120 4.779 4.660 -0.003 0.000 0.328 229 W C 1.174 177.637 176.519 -0.093 0.000 1.205 229 W CA -0.424 56.871 57.345 -0.083 0.000 1.773 229 W CB -0.648 28.869 29.460 0.095 0.000 1.086 229 W HN 0.141 nan 8.180 nan 0.000 0.622 230 D N 0.546 120.961 120.400 0.025 0.000 2.172 230 D HA -0.170 4.469 4.640 -0.003 0.000 0.196 230 D C 0.731 177.111 176.300 0.133 0.000 0.999 230 D CA 1.647 55.718 54.000 0.117 0.000 0.856 230 D CB -0.092 40.841 40.800 0.222 0.000 0.934 230 D HN 0.161 nan 8.370 nan 0.000 0.453 231 D N -0.646 119.823 120.400 0.115 0.000 2.402 231 D HA 0.363 5.001 4.640 -0.003 0.000 0.216 231 D C 1.034 177.380 176.300 0.076 0.000 1.128 231 D CA 0.298 54.365 54.000 0.112 0.000 0.833 231 D CB 0.986 41.871 40.800 0.142 0.000 0.971 231 D HN 0.204 nan 8.370 nan 0.000 0.503 232 G N 0.518 109.358 108.800 0.066 0.000 2.479 232 G HA2 -0.159 3.799 3.960 -0.003 0.000 0.686 232 G HA3 -0.159 3.799 3.960 -0.003 0.000 0.686 232 G C 0.137 175.021 174.900 -0.026 0.000 1.295 232 G CA -0.552 44.557 45.100 0.015 0.000 0.922 232 G HN 0.045 nan 8.290 nan 0.000 0.582 233 M N -0.025 119.504 119.600 -0.118 0.000 2.371 233 M HA 0.186 4.664 4.480 -0.003 0.000 0.246 233 M C 1.123 177.393 176.300 -0.051 0.000 1.103 233 M CA 0.259 55.440 55.300 -0.199 0.000 1.010 233 M CB 0.196 32.528 32.600 -0.446 0.000 1.457 233 M HN 0.376 nan 8.290 nan 0.000 0.486 234 K N 0.451 120.846 120.400 -0.008 0.000 2.219 234 K HA 0.068 4.386 4.320 -0.003 0.000 0.258 234 K C 1.088 177.749 176.600 0.102 0.000 1.008 234 K CA -0.339 55.963 56.287 0.024 0.000 0.928 234 K CB 1.651 34.160 32.500 0.015 0.000 0.983 234 K HN -0.145 nan 8.250 nan 0.000 0.484 235 V N 2.220 122.187 119.914 0.089 0.000 2.453 235 V HA -0.288 3.830 4.120 -0.003 0.000 0.252 235 V C 1.364 177.628 176.094 0.284 0.000 1.068 235 V CA 2.099 64.498 62.300 0.165 0.000 1.070 235 V CB -0.309 31.517 31.823 0.006 0.000 0.664 235 V HN 0.723 nan 8.190 nan 0.000 0.461 236 E N 0.266 120.561 120.200 0.160 0.000 2.107 236 E HA -0.113 4.235 4.350 -0.003 0.000 0.191 236 E C 2.069 178.751 176.600 0.136 0.000 0.982 236 E CA 1.296 57.775 56.400 0.132 0.000 0.809 236 E CB -0.351 29.390 29.700 0.068 0.000 0.756 236 E HN 0.625 nan 8.360 nan 0.000 0.459 237 N N 0.442 119.217 118.700 0.125 0.000 2.043 237 N HA -0.157 4.582 4.740 -0.003 0.000 0.193 237 N C 1.787 177.389 175.510 0.154 0.000 1.037 237 N CA 1.405 54.524 53.050 0.115 0.000 0.851 237 N CB -0.277 38.260 38.487 0.084 0.000 1.027 237 N HN 0.226 nan 8.380 nan 0.000 0.422 238 M N 0.740 120.469 119.600 0.214 0.000 2.175 238 M HA -0.101 4.377 4.480 -0.003 0.000 0.264 238 M C 2.137 178.564 176.300 0.212 0.000 1.063 238 M CA 1.141 56.573 55.300 0.221 0.000 1.119 238 M CB -0.273 32.630 32.600 0.505 0.000 1.377 238 M HN 0.212 nan 8.290 nan 0.000 0.415 239 E N 0.652 121.027 120.200 0.291 0.000 2.051 239 E HA -0.258 4.090 4.350 -0.003 0.000 0.192 239 E C 2.171 178.800 176.600 0.048 0.000 0.991 239 E CA 1.348 57.799 56.400 0.086 0.000 0.799 239 E CB -0.063 29.749 29.700 0.187 0.000 0.748 239 E HN 0.468 nan 8.360 nan 0.000 0.449 240 Q N 0.007 119.850 119.800 0.072 0.000 2.172 240 Q HA -0.216 4.123 4.340 -0.003 0.000 0.200 240 Q C 2.000 178.031 176.000 0.052 0.000 0.964 240 Q CA 1.322 57.153 55.803 0.047 0.000 0.855 240 Q CB -0.472 28.292 28.738 0.043 0.000 0.918 240 Q HN 0.506 nan 8.270 nan 0.000 0.444 241 Y N 0.614 120.874 120.300 -0.067 0.000 2.114 241 Y HA -0.299 4.250 4.550 -0.003 0.000 0.284 241 Y C 1.800 177.592 175.900 -0.179 0.000 1.143 241 Y CA 2.127 60.143 58.100 -0.140 0.000 1.135 241 Y CB -0.576 37.752 38.460 -0.219 0.000 0.980 241 Y HN 0.059 nan 8.280 nan 0.000 0.499 242 Y N 0.927 121.240 120.300 0.022 0.000 2.256 242 Y HA -0.241 4.307 4.550 -0.003 0.000 0.288 242 Y C 2.285 178.091 175.900 -0.156 0.000 1.155 242 Y CA 1.670 59.675 58.100 -0.157 0.000 1.203 242 Y CB -0.653 37.638 38.460 -0.281 0.000 0.980 242 Y HN 0.265 nan 8.280 nan 0.000 0.530 243 D N -0.292 120.128 120.400 0.032 0.000 2.123 243 D HA -0.117 4.521 4.640 -0.003 0.000 0.200 243 D C 2.018 178.295 176.300 -0.038 0.000 0.976 243 D CA 1.018 55.025 54.000 0.012 0.000 0.831 243 D CB -0.177 40.657 40.800 0.057 0.000 0.974 243 D HN 0.270 nan 8.370 nan 0.000 0.469 244 K N 0.536 120.885 120.400 -0.085 0.000 2.034 244 K HA -0.140 4.178 4.320 -0.003 0.000 0.214 244 K C 2.043 178.570 176.600 -0.123 0.000 1.051 244 K CA 1.210 57.430 56.287 -0.111 0.000 0.931 244 K CB -0.284 32.124 32.500 -0.155 0.000 0.715 244 K HN 0.323 nan 8.250 nan 0.000 0.446 245 I N -2.159 118.299 120.570 -0.186 0.000 3.749 245 I HA 0.242 4.410 4.170 -0.003 0.000 0.314 245 I C 0.264 176.373 176.117 -0.014 0.000 1.267 245 I CA -0.014 61.218 61.300 -0.113 0.000 1.169 245 I CB -0.250 37.650 38.000 -0.167 0.000 1.009 245 I HN -0.022 nan 8.210 nan 0.000 0.444 246 A N 1.394 124.202 122.820 -0.020 0.000 2.550 246 A HA -0.290 4.028 4.320 -0.003 0.000 0.298 246 A C 0.221 177.814 177.584 0.015 0.000 1.485 246 A CA 0.791 52.819 52.037 -0.015 0.000 0.780 246 A CB -2.596 16.384 19.000 -0.032 0.000 1.045 246 A HN 0.712 nan 8.150 nan 0.000 0.423 247 F N 0.588 120.485 119.950 -0.089 0.000 2.389 247 F HA 0.595 5.120 4.527 -0.003 0.000 0.337 247 F C 0.601 176.296 175.800 -0.176 0.000 1.112 247 F CA 0.487 58.433 58.000 -0.090 0.000 1.192 247 F CB 1.250 40.213 39.000 -0.061 0.000 1.185 247 F HN 0.481 nan 8.300 nan 0.000 0.552 248 S N 4.093 119.075 115.700 -1.196 0.000 2.546 248 S HA 0.277 4.746 4.470 -0.003 0.000 0.272 248 S C -0.055 173.812 174.600 -1.221 0.000 1.140 248 S CA -0.808 56.830 58.200 -0.937 0.000 0.920 248 S CB 1.204 64.079 63.200 -0.541 0.000 1.083 248 S HN 0.775 nan 8.310 nan 0.000 0.476 249 D N 2.122 122.130 120.400 -0.654 0.000 2.137 249 D HA 0.158 4.796 4.640 -0.003 0.000 0.202 249 D C 0.383 176.710 176.300 0.046 0.000 0.970 249 D CA 1.271 55.149 54.000 -0.203 0.000 0.837 249 D CB 0.232 41.046 40.800 0.025 0.000 0.981 249 D HN 0.721 nan 8.370 nan 0.000 0.475 250 W N -0.882 120.187 121.300 -0.384 0.000 2.926 250 W HA 0.359 5.017 4.660 -0.003 0.000 0.361 250 W C -1.862 174.540 176.519 -0.195 0.000 1.195 250 W CA -0.766 56.446 57.345 -0.221 0.000 1.177 250 W CB 0.563 29.945 29.460 -0.130 0.000 1.453 250 W HN -0.492 nan 8.180 nan 0.000 0.571 251 T N 2.638 117.005 114.554 -0.313 0.000 2.756 251 T HA 0.208 4.556 4.350 -0.003 0.000 0.290 251 T C -0.543 173.938 174.700 -0.364 0.000 0.985 251 T CA -0.449 61.403 62.100 -0.413 0.000 0.955 251 T CB 0.524 69.288 68.868 -0.172 0.000 0.930 251 T HN 0.492 nan 8.240 nan 0.000 0.451 252 N N 2.026 120.415 118.700 -0.519 0.000 2.411 252 N HA -0.025 4.713 4.740 -0.003 0.000 0.265 252 N C 1.469 176.937 175.510 -0.070 0.000 1.266 252 N CA -0.049 52.882 53.050 -0.199 0.000 0.889 252 N CB 0.583 38.926 38.487 -0.240 0.000 1.069 252 N HN 0.553 nan 8.380 nan 0.000 0.476 253 S N 3.194 118.909 115.700 0.024 0.000 2.515 253 S HA -0.047 4.421 4.470 -0.003 0.000 0.231 253 S C 1.474 176.052 174.600 -0.037 0.000 0.987 253 S CA 0.340 58.546 58.200 0.010 0.000 0.936 253 S CB -0.165 63.066 63.200 0.053 0.000 0.766 253 S HN 0.555 nan 8.310 nan 0.000 0.528 254 L N 1.688 122.853 121.223 -0.096 0.000 2.084 254 L HA 0.067 4.406 4.340 -0.003 0.000 0.202 254 L C 2.769 179.607 176.870 -0.054 0.000 1.074 254 L CA 1.302 56.068 54.840 -0.122 0.000 0.757 254 L CB -0.589 41.284 42.059 -0.309 0.000 0.918 254 L HN 0.493 nan 8.230 nan 0.000 0.444 255 S N -2.373 113.324 115.700 -0.004 0.000 2.535 255 S HA 0.062 4.531 4.470 -0.003 0.000 0.214 255 S C 0.773 175.351 174.600 -0.038 0.000 0.980 255 S CA -0.334 57.874 58.200 0.013 0.000 0.907 255 S CB 0.257 63.509 63.200 0.087 0.000 0.790 255 S HN 0.211 nan 8.310 nan 0.000 0.510 256 K N 1.160 121.523 120.400 -0.060 0.000 3.130 256 K HA -0.114 4.204 4.320 -0.003 0.000 0.282 256 K C -0.515 176.003 176.600 -0.137 0.000 1.145 256 K CA 1.052 57.284 56.287 -0.092 0.000 0.831 256 K CB -3.099 29.360 32.500 -0.069 0.000 1.226 256 K HN 0.613 nan 8.250 nan 0.000 0.478 257 T N 2.793 117.255 114.554 -0.152 0.000 2.870 257 T HA 0.240 4.589 4.350 -0.003 0.000 0.300 257 T C -2.360 172.138 174.700 -0.337 0.000 0.989 257 T CA -0.994 60.980 62.100 -0.209 0.000 1.139 257 T CB 1.010 69.775 68.868 -0.172 0.000 0.920 257 T HN -0.075 nan 8.240 nan 0.000 0.537 258 P HA 0.190 nan 4.420 nan 0.000 0.273 258 P C -0.294 176.717 177.300 -0.482 0.000 1.319 258 P CA -0.158 62.704 63.100 -0.397 0.000 0.885 258 P CB 0.220 31.741 31.700 -0.298 0.000 1.015 259 M N 3.156 122.313 119.600 -0.738 0.000 2.444 259 M HA 0.386 4.865 4.480 -0.003 0.000 0.319 259 M C 0.147 176.100 176.300 -0.577 0.000 1.183 259 M CA -0.691 54.139 55.300 -0.783 0.000 1.032 259 M CB 0.674 32.318 32.600 -1.593 0.000 1.569 259 M HN 0.136 nan 8.290 nan 0.000 0.468 260 L N 1.584 122.625 121.223 -0.304 0.000 2.317 260 L HA 0.478 4.817 4.340 -0.003 0.000 0.281 260 L C -0.126 176.859 176.870 0.193 0.000 1.024 260 L CA -0.753 53.975 54.840 -0.185 0.000 0.810 260 L CB 1.412 43.195 42.059 -0.461 0.000 1.240 260 L HN 0.563 nan 8.230 nan 0.000 0.427 261 K N 2.422 122.909 120.400 0.145 0.000 2.185 261 K HA 0.714 5.033 4.320 -0.003 0.000 0.269 261 K C -0.712 175.903 176.600 0.026 0.000 0.987 261 K CA -0.209 56.088 56.287 0.018 0.000 0.865 261 K CB 1.685 33.948 32.500 -0.396 0.000 1.090 261 K HN 0.611 nan 8.250 nan 0.000 0.450 262 A N 3.712 126.501 122.820 -0.051 0.000 2.295 262 A HA 0.586 4.905 4.320 -0.003 0.000 0.318 262 A C -1.091 176.261 177.584 -0.386 0.000 1.134 262 A CA -0.507 51.426 52.037 -0.173 0.000 0.827 262 A CB 0.779 19.552 19.000 -0.378 0.000 1.136 262 A HN 0.720 nan 8.150 nan 0.000 0.493 263 Q N 0.315 119.872 119.800 -0.406 0.000 2.323 263 Q HA 0.441 4.780 4.340 -0.003 0.000 0.271 263 Q C -1.029 174.626 176.000 -0.575 0.000 1.048 263 Q CA -0.541 54.895 55.803 -0.611 0.000 0.792 263 Q CB 1.432 29.683 28.738 -0.812 0.000 1.280 263 Q HN 0.966 nan 8.270 nan 0.000 0.441 264 H N -0.530 118.584 119.070 0.074 0.000 1.866 264 H HA -0.151 4.404 4.556 -0.003 0.000 0.324 264 H C -2.181 173.254 175.328 0.178 0.000 0.849 264 H CA -0.010 56.126 56.048 0.146 0.000 1.069 264 H CB -1.205 28.688 29.762 0.219 0.000 1.560 264 H HN 0.370 nan 8.280 nan 0.000 0.300 265 P HA 0.051 nan 4.420 nan 0.000 0.225 265 P C 0.214 177.687 177.300 0.290 0.000 1.768 265 P CA -0.041 63.203 63.100 0.241 0.000 0.943 265 P CB 0.461 32.234 31.700 0.121 0.000 1.936 266 E N -0.339 120.077 120.200 0.359 0.000 2.047 266 E HA -0.192 4.157 4.350 -0.003 0.000 0.191 266 E C 1.593 178.364 176.600 0.284 0.000 0.987 266 E CA 1.316 57.898 56.400 0.302 0.000 0.799 266 E CB -0.863 28.977 29.700 0.234 0.000 0.752 266 E HN 0.296 nan 8.360 nan 0.000 0.449 267 Y N 1.670 122.119 120.300 0.249 0.000 2.081 267 Y HA -0.301 4.247 4.550 -0.003 0.000 0.280 267 Y C 1.912 177.980 175.900 0.280 0.000 1.163 267 Y CA 2.164 60.441 58.100 0.294 0.000 1.135 267 Y CB -0.048 38.627 38.460 0.359 0.000 0.970 267 Y HN 0.008 nan 8.280 nan 0.000 0.498 268 E N -0.806 119.560 120.200 0.276 0.000 2.058 268 E HA -0.195 4.153 4.350 -0.003 0.000 0.194 268 E C 2.315 178.918 176.600 0.006 0.000 0.997 268 E CA 2.385 58.805 56.400 0.034 0.000 0.801 268 E CB -0.727 28.997 29.700 0.040 0.000 0.746 268 E HN 0.653 nan 8.360 nan 0.000 0.450 269 T N -1.751 112.857 114.554 0.091 0.000 2.812 269 T HA -0.197 4.151 4.350 -0.003 0.000 0.264 269 T C 1.746 176.490 174.700 0.073 0.000 1.042 269 T CA 0.921 63.065 62.100 0.073 0.000 1.140 269 T CB -0.779 68.163 68.868 0.122 0.000 0.870 269 T HN 0.445 nan 8.240 nan 0.000 0.445 270 W N 2.465 123.707 121.300 -0.097 0.000 2.342 270 W HA -0.145 4.514 4.660 -0.003 0.000 0.297 270 W C 1.958 178.365 176.519 -0.186 0.000 1.213 270 W CA 1.716 58.963 57.345 -0.163 0.000 1.251 270 W CB -0.733 28.545 29.460 -0.303 0.000 1.136 270 W HN 0.179 nan 8.180 nan 0.000 0.526 271 T N 0.594 114.889 114.554 -0.432 0.000 2.833 271 T HA -0.138 4.211 4.350 -0.003 0.000 0.269 271 T C 1.890 176.309 174.700 -0.469 0.000 1.054 271 T CA 1.786 63.474 62.100 -0.686 0.000 1.135 271 T CB -0.621 67.977 68.868 -0.450 0.000 0.869 271 T HN 0.286 nan 8.240 nan 0.000 0.466 272 A N 0.962 123.612 122.820 -0.283 0.000 2.021 272 A HA 0.458 4.777 4.320 -0.003 0.000 0.216 272 A C 1.524 179.001 177.584 -0.178 0.000 1.163 272 A CA 0.642 52.566 52.037 -0.189 0.000 0.676 272 A CB -0.624 18.311 19.000 -0.108 0.000 0.818 272 A HN 0.486 nan 8.150 nan 0.000 0.453 273 G N -1.299 107.385 108.800 -0.193 0.000 2.562 273 G HA2 0.394 4.352 3.960 -0.003 0.000 0.275 273 G HA3 0.394 4.352 3.960 -0.003 0.000 0.275 273 G C 0.863 175.658 174.900 -0.175 0.000 1.196 273 G CA -0.446 44.582 45.100 -0.121 0.000 0.908 273 G HN 0.021 nan 8.290 nan 0.000 0.524 274 I N -0.184 120.311 120.570 -0.125 0.000 2.361 274 I HA -0.130 4.038 4.170 -0.003 0.000 0.251 274 I C 2.317 178.302 176.117 -0.219 0.000 1.133 274 I CA 1.446 62.640 61.300 -0.177 0.000 1.413 274 I CB -0.666 37.230 38.000 -0.174 0.000 1.073 274 I HN 0.584 nan 8.210 nan 0.000 0.424 275 H N -0.274 118.745 119.070 -0.086 0.000 2.326 275 H HA -0.078 4.476 4.556 -0.003 0.000 0.301 275 H C 2.256 177.470 175.328 -0.189 0.000 1.081 275 H CA 1.625 57.644 56.048 -0.048 0.000 1.334 275 H CB -0.535 29.281 29.762 0.090 0.000 1.385 275 H HN 0.349 nan 8.280 nan 0.000 0.504 276 G N 0.868 109.395 108.800 -0.455 0.000 2.459 276 G HA2 -0.289 3.669 3.960 -0.003 0.000 0.217 276 G HA3 -0.289 3.669 3.960 -0.003 0.000 0.217 276 G C 1.456 175.993 174.900 -0.606 0.000 1.183 276 G CA 0.845 45.261 45.100 -1.141 0.000 0.776 276 G HN 0.313 nan 8.290 nan 0.000 0.552 277 K N 0.301 120.451 120.400 -0.417 0.000 2.218 277 K HA -0.054 4.264 4.320 -0.003 0.000 0.205 277 K C 1.468 177.960 176.600 -0.179 0.000 1.046 277 K CA 0.902 57.029 56.287 -0.267 0.000 0.933 277 K CB -0.052 32.326 32.500 -0.204 0.000 0.728 277 K HN 0.231 nan 8.250 nan 0.000 0.454 278 N N 1.257 119.866 118.700 -0.151 0.000 2.268 278 N HA 0.013 4.752 4.740 -0.003 0.000 0.204 278 N C -0.728 174.756 175.510 -0.044 0.000 1.124 278 N CA 0.101 53.097 53.050 -0.090 0.000 0.838 278 N CB 0.379 38.815 38.487 -0.084 0.000 0.994 278 N HN 0.166 nan 8.380 nan 0.000 0.489 279 N N 0.065 118.742 118.700 -0.038 0.000 2.721 279 N HA -0.147 4.592 4.740 -0.003 0.000 0.249 279 N C -0.584 175.011 175.510 0.142 0.000 1.072 279 N CA 0.381 53.476 53.050 0.075 0.000 0.710 279 N CB -1.781 36.739 38.487 0.055 0.000 0.993 279 N HN 0.010 nan 8.380 nan 0.000 0.547 280 V N 1.188 121.216 119.914 0.190 0.000 2.405 280 V HA 0.179 4.297 4.120 -0.003 0.000 0.264 280 V C 1.455 177.794 176.094 0.408 0.000 1.048 280 V CA -0.156 62.284 62.300 0.234 0.000 0.966 280 V CB 1.034 33.023 31.823 0.277 0.000 1.015 280 V HN 0.442 nan 8.190 nan 0.000 0.477 281 T N 1.484 116.191 114.554 0.255 0.000 2.847 281 T HA 0.117 4.466 4.350 -0.003 0.000 0.279 281 T C 1.393 176.050 174.700 -0.073 0.000 0.984 281 T CA -0.361 61.828 62.100 0.149 0.000 0.988 281 T CB 1.065 70.016 68.868 0.137 0.000 1.040 281 T HN 0.616 nan 8.240 nan 0.000 0.528 282 C N 0.663 119.748 119.300 -0.359 0.000 2.403 282 C HA -0.048 4.410 4.460 -0.003 0.000 0.279 282 C C 2.640 177.606 174.990 -0.041 0.000 1.269 282 C CA 0.051 58.912 59.018 -0.261 0.000 1.774 282 C CB -1.738 25.791 27.740 -0.352 0.000 1.993 282 C HN 0.848 nan 8.230 nan 0.000 0.496 283 I N 1.170 121.716 120.570 -0.039 0.000 2.353 283 I HA -0.111 4.057 4.170 -0.003 0.000 0.248 283 I C 2.116 178.233 176.117 0.001 0.000 1.119 283 I CA 1.538 62.839 61.300 0.003 0.000 1.417 283 I CB -0.642 37.374 38.000 0.027 0.000 1.078 283 I HN 0.245 nan 8.210 nan 0.000 0.421 284 D N -0.061 120.341 120.400 0.005 0.000 2.149 284 D HA -0.213 4.425 4.640 -0.003 0.000 0.194 284 D C 2.222 178.469 176.300 -0.087 0.000 1.001 284 D CA 1.661 55.647 54.000 -0.024 0.000 0.849 284 D CB -0.171 40.623 40.800 -0.010 0.000 0.939 284 D HN 0.374 nan 8.370 nan 0.000 0.449 285 C N -0.855 118.366 119.300 -0.130 0.000 2.513 285 C HA 0.083 4.542 4.460 -0.003 0.000 0.292 285 C C 2.297 177.105 174.990 -0.302 0.000 1.359 285 C CA -0.161 58.696 59.018 -0.270 0.000 1.778 285 C CB -0.632 26.868 27.740 -0.400 0.000 2.180 285 C HN 0.434 nan 8.230 nan 0.000 0.509 286 H N -0.481 118.529 119.070 -0.099 0.000 2.562 286 H HA 0.264 4.818 4.556 -0.003 0.000 0.267 286 H C 0.534 175.820 175.328 -0.069 0.000 0.959 286 H CA 0.844 56.842 56.048 -0.084 0.000 1.204 286 H CB 0.198 29.901 29.762 -0.099 0.000 1.430 286 H HN 0.440 nan 8.280 nan 0.000 0.545 287 M N 1.877 121.492 119.600 0.024 0.000 2.720 287 M HA 0.231 4.710 4.480 -0.003 0.000 0.250 287 M C -2.747 173.539 176.300 -0.024 0.000 1.280 287 M CA -1.560 53.734 55.300 -0.009 0.000 0.579 287 M CB 2.452 35.026 32.600 -0.044 0.000 1.469 287 M HN -0.163 nan 8.290 nan 0.000 0.416 288 P HA 0.096 nan 4.420 nan 0.000 0.271 288 P C -0.742 176.511 177.300 -0.078 0.000 1.218 288 P CA -0.153 62.911 63.100 -0.059 0.000 0.780 288 P CB 0.670 32.324 31.700 -0.077 0.000 0.901 289 K N 1.647 122.008 120.400 -0.065 0.000 2.447 289 K HA 0.225 4.543 4.320 -0.003 0.000 0.281 289 K C 0.468 176.976 176.600 -0.153 0.000 1.031 289 K CA 0.054 56.286 56.287 -0.091 0.000 1.019 289 K CB 0.004 32.487 32.500 -0.029 0.000 0.918 289 K HN 0.383 nan 8.250 nan 0.000 0.476 290 V N -0.093 119.643 119.914 -0.297 0.000 3.158 290 V HA 0.467 4.586 4.120 -0.003 0.000 0.311 290 V C -0.507 175.435 176.094 -0.254 0.000 1.181 290 V CA -1.214 60.919 62.300 -0.278 0.000 1.054 290 V CB 1.845 33.486 31.823 -0.303 0.000 1.085 290 V HN 0.641 nan 8.190 nan 0.000 0.446 291 Q N 1.879 121.635 119.800 -0.073 0.000 2.235 291 Q HA 0.453 4.792 4.340 -0.003 0.000 0.256 291 Q C -0.448 175.713 176.000 0.267 0.000 0.951 291 Q CA -0.642 55.213 55.803 0.087 0.000 0.890 291 Q CB 1.693 30.472 28.738 0.068 0.000 1.279 291 Q HN 0.973 nan 8.270 nan 0.000 0.444 292 N N 0.440 119.357 118.700 0.361 0.000 2.418 292 N HA 0.212 4.950 4.740 -0.003 0.000 0.283 292 N C 0.361 175.955 175.510 0.140 0.000 1.267 292 N CA 0.142 53.354 53.050 0.271 0.000 0.975 292 N CB 0.162 38.724 38.487 0.125 0.000 1.167 292 N HN 0.535 nan 8.380 nan 0.000 0.581 293 A N -0.423 122.451 122.820 0.091 0.000 1.933 293 A HA -0.141 4.177 4.320 -0.003 0.000 0.218 293 A C 1.395 179.010 177.584 0.053 0.000 1.175 293 A CA 1.371 53.447 52.037 0.065 0.000 0.628 293 A CB -0.915 18.114 19.000 0.047 0.000 0.814 293 A HN 0.827 nan 8.150 nan 0.000 0.444 294 E N -0.938 119.290 120.200 0.047 0.000 2.416 294 E HA 0.329 4.678 4.350 -0.003 0.000 0.189 294 E C 1.022 177.649 176.600 0.045 0.000 1.091 294 E CA 0.302 56.725 56.400 0.037 0.000 0.889 294 E CB -0.305 29.409 29.700 0.024 0.000 1.015 294 E HN 0.710 nan 8.360 nan 0.000 0.479 295 G N 2.044 110.881 108.800 0.061 0.000 2.162 295 G HA2 -0.381 3.577 3.960 -0.003 0.000 0.260 295 G HA3 -0.381 3.577 3.960 -0.003 0.000 0.260 295 G C 0.309 175.253 174.900 0.073 0.000 0.976 295 G CA 0.360 45.496 45.100 0.061 0.000 0.655 295 G HN 0.309 nan 8.290 nan 0.000 0.533 296 K N 0.283 120.737 120.400 0.091 0.000 2.298 296 K HA 0.497 4.815 4.320 -0.003 0.000 0.280 296 K C 0.220 176.920 176.600 0.167 0.000 1.032 296 K CA -0.894 55.455 56.287 0.103 0.000 0.958 296 K CB 0.287 32.837 32.500 0.084 0.000 0.978 296 K HN 0.030 nan 8.250 nan 0.000 0.472 297 L N 5.888 127.188 121.223 0.129 0.000 2.367 297 L HA 0.210 4.549 4.340 -0.003 0.000 0.275 297 L C -0.782 176.215 176.870 0.212 0.000 1.129 297 L CA 0.241 55.151 54.840 0.118 0.000 0.839 297 L CB -0.007 42.093 42.059 0.069 0.000 1.133 297 L HN 0.592 nan 8.230 nan 0.000 0.453 298 Y N 0.282 120.618 120.300 0.060 0.000 2.597 298 Y HA 0.577 5.125 4.550 -0.003 0.000 0.340 298 Y C -0.475 175.490 175.900 0.109 0.000 1.097 298 Y CA -1.183 56.965 58.100 0.080 0.000 1.037 298 Y CB 0.808 39.313 38.460 0.075 0.000 1.305 298 Y HN 0.396 nan 8.280 nan 0.000 0.463 299 T N 2.924 117.595 114.554 0.195 0.000 2.814 299 T HA 0.060 4.409 4.350 -0.003 0.000 0.297 299 T C -0.662 174.198 174.700 0.267 0.000 0.956 299 T CA 0.024 62.210 62.100 0.143 0.000 1.123 299 T CB 0.087 69.087 68.868 0.220 0.000 0.902 299 T HN 0.599 nan 8.240 nan 0.000 0.528 300 D N 1.741 122.166 120.400 0.041 0.000 2.346 300 D HA 0.024 4.663 4.640 -0.003 0.000 0.260 300 D C 0.557 176.996 176.300 0.232 0.000 1.252 300 D CA -0.027 54.058 54.000 0.142 0.000 0.895 300 D CB 0.542 41.347 40.800 0.009 0.000 1.097 300 D HN 0.517 nan 8.370 nan 0.000 0.489 301 H N 1.997 121.210 119.070 0.239 0.000 2.526 301 H HA 0.097 4.651 4.556 -0.003 0.000 0.274 301 H C 0.413 175.865 175.328 0.207 0.000 0.999 301 H CA 0.193 56.392 56.048 0.253 0.000 1.157 301 H CB 0.236 30.198 29.762 0.334 0.000 1.407 301 H HN 0.228 nan 8.280 nan 0.000 0.568 302 K N 1.806 122.341 120.400 0.226 0.000 2.155 302 K HA 0.107 4.425 4.320 -0.003 0.000 0.240 302 K C -0.666 175.978 176.600 0.074 0.000 1.193 302 K CA -0.202 56.161 56.287 0.126 0.000 1.104 302 K CB -0.661 31.904 32.500 0.107 0.000 1.558 302 K HN 0.216 nan 8.250 nan 0.000 0.313 303 I N 2.998 123.597 120.570 0.049 0.000 2.581 303 I HA 0.042 4.211 4.170 -0.003 0.000 0.285 303 I C 0.982 177.072 176.117 -0.046 0.000 1.129 303 I CA 0.384 61.677 61.300 -0.011 0.000 1.397 303 I CB 0.592 38.543 38.000 -0.082 0.000 1.399 303 I HN 0.748 nan 8.210 nan 0.000 0.537 304 G N 5.635 114.466 108.800 0.052 0.000 2.791 304 G HA2 0.070 4.029 3.960 -0.003 0.000 0.158 304 G HA3 0.070 4.029 3.960 -0.003 0.000 0.158 304 G C -1.184 173.812 174.900 0.160 0.000 1.193 304 G CA -0.480 44.663 45.100 0.071 0.000 1.032 304 G HN 0.455 nan 8.290 nan 0.000 0.557 305 N N 1.567 120.340 118.700 0.122 0.000 2.408 305 N HA 0.355 5.094 4.740 -0.003 0.000 0.257 305 N C -1.589 173.964 175.510 0.071 0.000 1.064 305 N CA -1.762 51.368 53.050 0.134 0.000 0.952 305 N CB 1.972 40.555 38.487 0.161 0.000 1.093 305 N HN -0.096 nan 8.380 nan 0.000 0.490 306 P HA -0.082 nan 4.420 nan 0.000 0.218 306 P C 0.916 178.170 177.300 -0.077 0.000 1.146 306 P CA 1.167 64.152 63.100 -0.192 0.000 0.813 306 P CB 0.002 31.430 31.700 -0.453 0.000 0.778 307 F N -0.288 119.693 119.950 0.051 0.000 2.451 307 F HA -0.120 4.405 4.527 -0.003 0.000 0.299 307 F C 1.714 177.575 175.800 0.101 0.000 1.101 307 F CA 0.724 58.794 58.000 0.117 0.000 1.436 307 F CB -0.413 38.632 39.000 0.075 0.000 1.074 307 F HN -0.101 nan 8.300 nan 0.000 0.553 308 D N -0.425 120.111 120.400 0.227 0.000 2.312 308 D HA -0.129 4.510 4.640 -0.003 0.000 0.211 308 D C 0.629 177.010 176.300 0.135 0.000 0.964 308 D CA 1.040 55.132 54.000 0.154 0.000 0.877 308 D CB -0.271 40.594 40.800 0.110 0.000 0.924 308 D HN 0.305 nan 8.370 nan 0.000 0.515 309 N N -0.442 118.335 118.700 0.128 0.000 2.672 309 N HA 0.036 4.775 4.740 -0.003 0.000 0.295 309 N C 0.370 175.943 175.510 0.105 0.000 1.924 309 N CA -0.207 52.904 53.050 0.101 0.000 0.851 309 N CB 0.024 38.537 38.487 0.044 0.000 1.281 309 N HN -0.164 nan 8.380 nan 0.000 0.494 310 F N 1.872 121.845 119.950 0.038 0.000 2.120 310 F HA -0.234 4.291 4.527 -0.003 0.000 0.300 310 F C 2.249 178.058 175.800 0.014 0.000 1.095 310 F CA 2.180 60.198 58.000 0.031 0.000 1.249 310 F CB 0.128 39.203 39.000 0.125 0.000 0.995 310 F HN 0.335 nan 8.300 nan 0.000 0.480 311 A N -0.448 122.438 122.820 0.111 0.000 1.978 311 A HA -0.216 4.103 4.320 -0.003 0.000 0.220 311 A C 1.918 179.439 177.584 -0.105 0.000 1.170 311 A CA 1.779 53.817 52.037 0.001 0.000 0.636 311 A CB -0.495 18.555 19.000 0.083 0.000 0.810 311 A HN 0.568 nan 8.150 nan 0.000 0.448 312 Q N -0.792 118.953 119.800 -0.092 0.000 2.356 312 Q HA 0.040 4.378 4.340 -0.003 0.000 0.205 312 Q C 1.589 177.502 176.000 -0.146 0.000 0.901 312 Q CA 1.274 57.016 55.803 -0.101 0.000 0.938 312 Q CB -0.171 28.526 28.738 -0.068 0.000 1.081 312 Q HN 0.864 nan 8.270 nan 0.000 0.517 313 T N -2.874 111.551 114.554 -0.214 0.000 3.422 313 T HA 0.009 4.358 4.350 -0.003 0.000 0.192 313 T C 2.072 176.580 174.700 -0.319 0.000 0.857 313 T CA 0.662 62.615 62.100 -0.244 0.000 1.400 313 T CB -0.774 67.944 68.868 -0.249 0.000 1.864 313 T HN 0.167 nan 8.240 nan 0.000 0.415 314 C N 2.846 121.865 119.300 -0.468 0.000 2.413 314 C HA 0.257 4.716 4.460 -0.003 0.000 0.276 314 C C 3.388 178.109 174.990 -0.448 0.000 1.236 314 C CA 0.655 59.427 59.018 -0.410 0.000 1.735 314 C CB -1.924 25.562 27.740 -0.423 0.000 2.031 314 C HN 0.812 nan 8.230 nan 0.000 0.474 315 A N 0.938 123.236 122.820 -0.869 0.000 2.139 315 A HA -0.249 4.069 4.320 -0.003 0.000 0.221 315 A C 1.854 179.305 177.584 -0.222 0.000 1.159 315 A CA 2.037 53.776 52.037 -0.496 0.000 0.662 315 A CB -0.949 17.794 19.000 -0.429 0.000 0.796 315 A HN 0.759 nan 8.150 nan 0.000 0.463 316 N N -1.735 116.834 118.700 -0.219 0.000 2.381 316 N HA -0.113 4.625 4.740 -0.003 0.000 0.182 316 N C 0.982 176.416 175.510 -0.126 0.000 1.025 316 N CA 1.762 54.727 53.050 -0.142 0.000 0.888 316 N CB -0.114 38.293 38.487 -0.134 0.000 0.965 316 N HN 0.503 nan 8.380 nan 0.000 0.438 317 C N -2.144 117.069 119.300 -0.145 0.000 3.919 317 C HA 0.302 4.760 4.460 -0.003 0.000 0.422 317 C C -0.307 174.505 174.990 -0.297 0.000 1.533 317 C CA -0.602 58.285 59.018 -0.218 0.000 2.014 317 C CB -0.566 27.009 27.740 -0.275 0.000 2.967 317 C HN 0.348 nan 8.230 nan 0.000 0.692 318 H N 1.125 120.161 119.070 -0.057 0.000 2.524 318 H HA 0.280 4.834 4.556 -0.003 0.000 0.353 318 H C 0.755 176.098 175.328 0.024 0.000 1.136 318 H CA 0.542 56.591 56.048 0.002 0.000 1.193 318 H CB 1.835 31.622 29.762 0.042 0.000 1.558 318 H HN 0.253 nan 8.280 nan 0.000 0.515 319 T N -0.189 114.468 114.554 0.171 0.000 3.081 319 T HA 0.022 4.371 4.350 -0.003 0.000 0.250 319 T C 0.656 175.465 174.700 0.180 0.000 1.100 319 T CA -0.209 61.973 62.100 0.137 0.000 1.038 319 T CB 0.282 69.202 68.868 0.087 0.000 0.962 319 T HN 0.361 nan 8.240 nan 0.000 0.516 320 Q N 2.278 122.215 119.800 0.228 0.000 2.421 320 Q HA 0.288 4.627 4.340 -0.003 0.000 0.255 320 Q C -0.269 175.883 176.000 0.254 0.000 1.013 320 Q CA -0.098 55.828 55.803 0.204 0.000 0.895 320 Q CB 0.193 29.034 28.738 0.172 0.000 1.271 320 Q HN 0.297 nan 8.270 nan 0.000 0.460 321 D N 1.111 121.582 120.400 0.118 0.000 2.449 321 D HA -0.081 4.558 4.640 -0.003 0.000 0.236 321 D C 0.865 177.052 176.300 -0.189 0.000 1.149 321 D CA 0.232 54.238 54.000 0.009 0.000 0.878 321 D CB 0.641 41.422 40.800 -0.032 0.000 1.198 321 D HN 0.510 nan 8.370 nan 0.000 0.446 322 K N 1.844 121.857 120.400 -0.646 0.000 2.044 322 K HA -0.262 4.056 4.320 -0.003 0.000 0.210 322 K C 1.680 177.997 176.600 -0.472 0.000 1.049 322 K CA 1.750 57.343 56.287 -1.156 0.000 0.927 322 K CB -0.106 31.731 32.500 -1.105 0.000 0.713 322 K HN 0.428 nan 8.250 nan 0.000 0.443 323 A N 0.613 123.253 122.820 -0.300 0.000 1.972 323 A HA -0.089 4.229 4.320 -0.003 0.000 0.219 323 A C 2.270 179.765 177.584 -0.148 0.000 1.169 323 A CA 1.874 53.786 52.037 -0.208 0.000 0.635 323 A CB -0.714 18.200 19.000 -0.143 0.000 0.810 323 A HN 0.535 nan 8.150 nan 0.000 0.446 324 A N -0.992 121.768 122.820 -0.099 0.000 1.929 324 A HA 0.140 4.458 4.320 -0.003 0.000 0.216 324 A C 1.960 179.541 177.584 -0.006 0.000 1.176 324 A CA 1.386 53.400 52.037 -0.039 0.000 0.628 324 A CB -0.382 18.616 19.000 -0.003 0.000 0.816 324 A HN 0.370 nan 8.150 nan 0.000 0.444 325 L N -0.170 121.072 121.223 0.031 0.000 2.072 325 L HA -0.118 4.221 4.340 -0.003 0.000 0.205 325 L C 2.561 179.505 176.870 0.123 0.000 1.079 325 L CA 1.785 56.717 54.840 0.154 0.000 0.752 325 L CB -1.168 41.104 42.059 0.354 0.000 0.906 325 L HN 0.460 nan 8.230 nan 0.000 0.436 326 Q N -0.772 118.939 119.800 -0.149 0.000 2.181 326 Q HA -0.279 4.059 4.340 -0.003 0.000 0.205 326 Q C 2.178 178.051 176.000 -0.212 0.000 0.980 326 Q CA 1.842 57.350 55.803 -0.490 0.000 0.862 326 Q CB -0.058 28.272 28.738 -0.681 0.000 0.905 326 Q HN 0.425 nan 8.270 nan 0.000 0.429 327 K N 0.019 120.346 120.400 -0.121 0.000 2.116 327 K HA -0.072 4.247 4.320 -0.003 0.000 0.203 327 K C 1.924 178.513 176.600 -0.018 0.000 1.052 327 K CA 0.660 56.904 56.287 -0.071 0.000 0.952 327 K CB 0.124 32.588 32.500 -0.060 0.000 0.729 327 K HN -0.023 nan 8.250 nan 0.000 0.446 328 V N 0.950 120.872 119.914 0.013 0.000 2.343 328 V HA -0.239 3.879 4.120 -0.003 0.000 0.247 328 V C 2.273 178.414 176.094 0.079 0.000 1.051 328 V CA 1.638 63.965 62.300 0.046 0.000 1.036 328 V CB -0.066 31.793 31.823 0.059 0.000 0.654 328 V HN 0.197 nan 8.190 nan 0.000 0.451 329 V N 0.161 120.144 119.914 0.115 0.000 2.295 329 V HA -0.243 3.875 4.120 -0.003 0.000 0.246 329 V C 2.685 178.869 176.094 0.151 0.000 1.049 329 V CA 1.941 64.355 62.300 0.191 0.000 1.024 329 V CB -1.184 30.821 31.823 0.304 0.000 0.648 329 V HN 0.569 nan 8.190 nan 0.000 0.447 330 A N -0.480 122.362 122.820 0.038 0.000 1.940 330 A HA -0.296 4.023 4.320 -0.003 0.000 0.219 330 A C 2.284 179.860 177.584 -0.013 0.000 1.176 330 A CA 2.147 54.172 52.037 -0.020 0.000 0.631 330 A CB -0.491 18.472 19.000 -0.061 0.000 0.814 330 A HN 0.643 nan 8.150 nan 0.000 0.446 331 E N -0.816 119.391 120.200 0.011 0.000 2.072 331 E HA -0.192 4.156 4.350 -0.003 0.000 0.190 331 E C 2.209 178.829 176.600 0.032 0.000 0.982 331 E CA 0.898 57.306 56.400 0.014 0.000 0.803 331 E CB 0.006 29.717 29.700 0.018 0.000 0.755 331 E HN 0.440 nan 8.360 nan 0.000 0.453 332 R N 0.790 121.332 120.500 0.069 0.000 2.092 332 R HA -0.060 4.278 4.340 -0.003 0.000 0.231 332 R C 2.230 178.579 176.300 0.081 0.000 1.119 332 R CA 1.253 57.410 56.100 0.095 0.000 0.970 332 R CB -0.244 30.142 30.300 0.143 0.000 0.864 332 R HN 0.051 nan 8.270 nan 0.000 0.440 333 K N 0.143 120.556 120.400 0.021 0.000 2.063 333 K HA -0.266 4.052 4.320 -0.003 0.000 0.208 333 K C 2.035 178.579 176.600 -0.093 0.000 1.048 333 K CA 1.853 58.024 56.287 -0.193 0.000 0.928 333 K CB 0.046 32.260 32.500 -0.478 0.000 0.713 333 K HN 0.012 nan 8.250 nan 0.000 0.442 334 Q N 0.504 120.274 119.800 -0.050 0.000 2.079 334 Q HA -0.048 4.290 4.340 -0.003 0.000 0.200 334 Q C 1.877 177.878 176.000 0.003 0.000 0.974 334 Q CA 1.987 57.776 55.803 -0.023 0.000 0.840 334 Q CB -0.256 28.470 28.738 -0.019 0.000 0.898 334 Q HN 0.195 nan 8.270 nan 0.000 0.430 335 S N 0.000 115.709 115.700 0.014 0.000 2.365 335 S HA -0.138 4.330 4.470 -0.003 0.000 0.225 335 S C 1.820 176.441 174.600 0.035 0.000 1.039 335 S CA 1.535 59.751 58.200 0.026 0.000 1.033 335 S CB -0.345 62.875 63.200 0.034 0.000 0.887 335 S HN 0.451 nan 8.310 nan 0.000 0.447 336 I N 1.448 122.043 120.570 0.042 0.000 2.353 336 I HA -0.133 4.035 4.170 -0.003 0.000 0.248 336 I C 2.483 178.632 176.117 0.054 0.000 1.119 336 I CA 0.684 62.016 61.300 0.054 0.000 1.417 336 I CB -0.368 37.673 38.000 0.070 0.000 1.078 336 I HN 0.348 nan 8.210 nan 0.000 0.421 337 N N 1.140 119.861 118.700 0.036 0.000 2.043 337 N HA -0.279 4.459 4.740 -0.003 0.000 0.193 337 N C 1.624 177.164 175.510 0.050 0.000 1.037 337 N CA 2.318 55.394 53.050 0.043 0.000 0.851 337 N CB -0.114 38.383 38.487 0.018 0.000 1.027 337 N HN 0.341 nan 8.380 nan 0.000 0.422 338 D N 0.252 120.674 120.400 0.035 0.000 2.123 338 D HA -0.177 4.461 4.640 -0.003 0.000 0.196 338 D C 2.104 178.430 176.300 0.043 0.000 0.992 338 D CA 0.851 54.870 54.000 0.033 0.000 0.833 338 D CB -0.178 40.636 40.800 0.023 0.000 0.954 338 D HN 0.191 nan 8.370 nan 0.000 0.455 339 L N 0.687 121.941 121.223 0.052 0.000 2.109 339 L HA -0.029 4.309 4.340 -0.003 0.000 0.207 339 L C 2.193 179.117 176.870 0.090 0.000 1.086 339 L CA 1.942 56.818 54.840 0.061 0.000 0.760 339 L CB -0.864 41.230 42.059 0.059 0.000 0.910 339 L HN 0.166 nan 8.230 nan 0.000 0.437 340 K N -0.341 120.130 120.400 0.120 0.000 2.057 340 K HA -0.170 4.148 4.320 -0.003 0.000 0.207 340 K C 2.016 178.714 176.600 0.162 0.000 1.049 340 K CA 2.200 58.614 56.287 0.212 0.000 0.931 340 K CB -0.601 32.041 32.500 0.236 0.000 0.714 340 K HN 0.393 nan 8.250 nan 0.000 0.440 341 I N 1.332 121.959 120.570 0.095 0.000 2.286 341 I HA -0.240 3.929 4.170 -0.003 0.000 0.248 341 I C 2.269 178.386 176.117 -0.000 0.000 1.115 341 I CA 1.399 62.723 61.300 0.040 0.000 1.392 341 I CB -0.191 37.828 38.000 0.032 0.000 1.065 341 I HN 0.250 nan 8.210 nan 0.000 0.418 342 K N 0.329 120.740 120.400 0.018 0.000 2.026 342 K HA -0.141 4.178 4.320 -0.003 0.000 0.208 342 K C 2.040 178.629 176.600 -0.019 0.000 1.048 342 K CA 1.306 57.597 56.287 0.006 0.000 0.929 342 K CB -0.252 32.260 32.500 0.020 0.000 0.713 342 K HN 0.128 nan 8.250 nan 0.000 0.439 343 V N 1.825 121.731 119.914 -0.012 0.000 2.343 343 V HA -0.246 3.872 4.120 -0.003 0.000 0.247 343 V C 1.982 177.938 176.094 -0.230 0.000 1.051 343 V CA 1.793 64.055 62.300 -0.063 0.000 1.036 343 V CB -0.445 31.397 31.823 0.032 0.000 0.654 343 V HN 0.333 nan 8.190 nan 0.000 0.451 344 E N -0.157 119.857 120.200 -0.310 0.000 2.077 344 E HA -0.234 4.114 4.350 -0.003 0.000 0.193 344 E C 2.003 178.426 176.600 -0.295 0.000 0.989 344 E CA 1.438 57.551 56.400 -0.478 0.000 0.800 344 E CB -0.197 29.260 29.700 -0.404 0.000 0.746 344 E HN 0.590 nan 8.360 nan 0.000 0.452 345 D N 0.514 120.809 120.400 -0.175 0.000 2.117 345 D HA -0.158 4.480 4.640 -0.003 0.000 0.197 345 D C 2.086 178.329 176.300 -0.094 0.000 0.987 345 D CA 0.886 54.799 54.000 -0.144 0.000 0.829 345 D CB -0.158 40.604 40.800 -0.062 0.000 0.961 345 D HN 0.137 nan 8.370 nan 0.000 0.460 346 Q N 0.268 120.048 119.800 -0.035 0.000 2.030 346 Q HA -0.110 4.228 4.340 -0.003 0.000 0.204 346 Q C 2.690 178.661 176.000 -0.048 0.000 0.986 346 Q CA 0.738 56.550 55.803 0.015 0.000 0.843 346 Q CB -0.539 28.189 28.738 -0.017 0.000 0.904 346 Q HN 0.392 nan 8.270 nan 0.000 0.420 347 L N 0.089 121.218 121.223 -0.157 0.000 2.083 347 L HA -0.161 4.177 4.340 -0.003 0.000 0.209 347 L C 2.518 179.316 176.870 -0.120 0.000 1.083 347 L CA 0.639 55.358 54.840 -0.201 0.000 0.752 347 L CB -0.552 41.318 42.059 -0.315 0.000 0.899 347 L HN 0.032 nan 8.230 nan 0.000 0.433 348 V N -0.760 119.079 119.914 -0.125 0.000 2.287 348 V HA -0.324 3.794 4.120 -0.003 0.000 0.248 348 V C 2.546 178.680 176.094 0.067 0.000 1.053 348 V CA 1.734 64.005 62.300 -0.049 0.000 1.027 348 V CB -0.779 30.969 31.823 -0.125 0.000 0.646 348 V HN 0.459 nan 8.190 nan 0.000 0.447 349 H N 0.123 119.234 119.070 0.068 0.000 2.353 349 H HA -0.063 4.492 4.556 -0.002 0.000 0.300 349 H C 2.398 177.755 175.328 0.047 0.000 1.090 349 H CA 1.735 57.834 56.048 0.085 0.000 1.327 349 H CB -0.549 29.224 29.762 0.018 0.000 1.383 349 H HN 0.456 nan 8.280 nan 0.000 0.508 350 A N 1.377 124.237 122.820 0.067 0.000 1.883 350 A HA -0.228 4.090 4.320 -0.003 0.000 0.217 350 A C 2.178 179.687 177.584 -0.125 0.000 1.186 350 A CA 1.666 53.659 52.037 -0.074 0.000 0.624 350 A CB -0.719 18.167 19.000 -0.191 0.000 0.822 350 A HN 0.454 nan 8.150 nan 0.000 0.444 351 H N -1.772 117.246 119.070 -0.086 0.000 2.319 351 H HA -0.123 4.432 4.556 -0.003 0.000 0.299 351 H C 1.967 177.186 175.328 -0.182 0.000 1.092 351 H CA 1.902 57.838 56.048 -0.187 0.000 1.302 351 H CB -0.534 29.041 29.762 -0.313 0.000 1.373 351 H HN 0.558 nan 8.280 nan 0.000 0.497 352 F N 1.202 121.210 119.950 0.098 0.000 2.234 352 F HA -0.075 4.450 4.527 -0.003 0.000 0.299 352 F C 2.502 178.323 175.800 0.035 0.000 1.087 352 F CA 0.849 58.884 58.000 0.059 0.000 1.340 352 F CB -0.168 38.864 39.000 0.053 0.000 1.031 352 F HN 0.169 nan 8.300 nan 0.000 0.500 353 E N -0.329 119.984 120.200 0.188 0.000 2.152 353 E HA -0.103 4.246 4.350 -0.003 0.000 0.192 353 E C 2.328 178.950 176.600 0.036 0.000 0.983 353 E CA 0.844 57.296 56.400 0.087 0.000 0.818 353 E CB -0.192 29.533 29.700 0.042 0.000 0.758 353 E HN 0.333 nan 8.360 nan 0.000 0.467 354 A N 1.274 124.103 122.820 0.014 0.000 1.968 354 A HA -0.157 4.162 4.320 -0.003 0.000 0.217 354 A C 1.997 179.585 177.584 0.007 0.000 1.169 354 A CA 1.204 53.233 52.037 -0.014 0.000 0.638 354 A CB -0.235 18.736 19.000 -0.048 0.000 0.812 354 A HN 0.056 nan 8.150 nan 0.000 0.446 355 K N 0.042 120.462 120.400 0.034 0.000 2.026 355 K HA -0.111 4.207 4.320 -0.003 0.000 0.208 355 K C 2.154 178.789 176.600 0.058 0.000 1.048 355 K CA 1.325 57.641 56.287 0.049 0.000 0.929 355 K CB -0.372 32.182 32.500 0.089 0.000 0.713 355 K HN 0.324 nan 8.250 nan 0.000 0.439 356 A N 1.258 124.122 122.820 0.074 0.000 1.865 356 A HA -0.152 4.167 4.320 -0.003 0.000 0.217 356 A C 2.408 180.002 177.584 0.016 0.000 1.191 356 A CA 2.160 54.226 52.037 0.048 0.000 0.623 356 A CB -1.149 17.873 19.000 0.038 0.000 0.826 356 A HN 0.520 nan 8.150 nan 0.000 0.444 357 A N -0.688 122.134 122.820 0.002 0.000 1.986 357 A HA -0.103 4.215 4.320 -0.003 0.000 0.220 357 A C 2.187 179.766 177.584 -0.008 0.000 1.171 357 A CA 1.680 53.709 52.037 -0.012 0.000 0.640 357 A CB -0.580 18.406 19.000 -0.023 0.000 0.811 357 A HN 0.501 nan 8.150 nan 0.000 0.451 358 L N -0.866 120.356 121.223 -0.002 0.000 2.072 358 L HA -0.135 4.204 4.340 -0.003 0.000 0.205 358 L C 2.033 178.906 176.870 0.004 0.000 1.079 358 L CA 1.296 56.134 54.840 -0.003 0.000 0.752 358 L CB -0.489 41.568 42.059 -0.003 0.000 0.906 358 L HN 0.270 nan 8.230 nan 0.000 0.436 359 D N 0.334 120.743 120.400 0.014 0.000 2.144 359 D HA -0.138 4.500 4.640 -0.003 0.000 0.199 359 D C 2.002 178.310 176.300 0.014 0.000 0.984 359 D CA 1.386 55.397 54.000 0.019 0.000 0.834 359 D CB -0.017 40.802 40.800 0.031 0.000 0.955 359 D HN 0.288 nan 8.370 nan 0.000 0.465 360 A N -0.367 122.458 122.820 0.009 0.000 2.235 360 A HA 0.392 4.710 4.320 -0.003 0.000 0.208 360 A C 1.608 179.192 177.584 0.000 0.000 1.172 360 A CA 1.044 53.085 52.037 0.006 0.000 0.786 360 A CB -0.288 18.712 19.000 0.000 0.000 0.804 360 A HN 0.264 nan 8.150 nan 0.000 0.479 361 G N -2.142 106.657 108.800 -0.001 0.000 2.131 361 G HA2 0.166 4.124 3.960 -0.003 0.000 0.201 361 G HA3 0.166 4.124 3.960 -0.003 0.000 0.201 361 G C 0.324 175.219 174.900 -0.009 0.000 1.000 361 G CA 0.055 45.152 45.100 -0.004 0.000 0.680 361 G HN 1.546 nan 8.290 nan 0.000 0.514 362 A N 0.631 123.444 122.820 -0.012 0.000 2.511 362 A HA 0.629 4.948 4.320 -0.003 0.000 0.242 362 A C 1.109 178.682 177.584 -0.019 0.000 1.069 362 A CA 1.374 53.400 52.037 -0.018 0.000 0.763 362 A CB 0.143 19.130 19.000 -0.023 0.000 1.001 362 A HN 1.884 nan 8.150 nan 0.000 0.498 363 T N 0.005 114.546 114.554 -0.021 0.000 2.927 363 T HA 0.376 4.724 4.350 -0.003 0.000 0.281 363 T C 0.831 175.514 174.700 -0.028 0.000 0.998 363 T CA -0.091 61.996 62.100 -0.022 0.000 1.019 363 T CB 0.897 69.753 68.868 -0.020 0.000 1.061 363 T HN 0.684 nan 8.240 nan 0.000 0.518 364 E N 0.977 121.159 120.200 -0.030 0.000 2.086 364 E HA -0.237 4.112 4.350 -0.003 0.000 0.200 364 E C 2.403 178.980 176.600 -0.040 0.000 1.012 364 E CA 1.439 57.816 56.400 -0.038 0.000 0.812 364 E CB -0.554 29.124 29.700 -0.037 0.000 0.743 364 E HN 0.825 nan 8.360 nan 0.000 0.453 365 A N 1.351 124.151 122.820 -0.033 0.000 2.019 365 A HA -0.228 4.090 4.320 -0.003 0.000 0.219 365 A C 1.912 179.475 177.584 -0.034 0.000 1.164 365 A CA 1.424 53.441 52.037 -0.033 0.000 0.644 365 A CB -0.351 18.633 19.000 -0.026 0.000 0.805 365 A HN 0.208 nan 8.150 nan 0.000 0.449 366 E N -0.950 119.230 120.200 -0.032 0.000 2.107 366 E HA -0.099 4.249 4.350 -0.003 0.000 0.191 366 E C 1.883 178.459 176.600 -0.040 0.000 0.982 366 E CA 0.982 57.362 56.400 -0.033 0.000 0.809 366 E CB -0.165 29.518 29.700 -0.028 0.000 0.756 366 E HN 0.473 nan 8.360 nan 0.000 0.459 367 M N 0.721 120.294 119.600 -0.045 0.000 2.288 367 M HA -0.060 4.418 4.480 -0.003 0.000 0.266 367 M C 2.117 178.376 176.300 -0.068 0.000 1.072 367 M CA 1.031 56.298 55.300 -0.056 0.000 1.132 367 M CB -0.618 31.948 32.600 -0.057 0.000 1.386 367 M HN -0.107 nan 8.290 nan 0.000 0.432 368 K N 1.384 121.745 120.400 -0.066 0.000 2.052 368 K HA -0.167 4.151 4.320 -0.003 0.000 0.215 368 K C -1.051 175.499 176.600 -0.083 0.000 1.053 368 K CA 2.049 58.291 56.287 -0.076 0.000 0.934 368 K CB -1.643 30.819 32.500 -0.063 0.000 0.717 368 K HN 0.144 nan 8.250 nan 0.000 0.450 369 P HA -0.003 nan 4.420 nan 0.000 0.220 369 P C 1.206 178.463 177.300 -0.072 0.000 1.152 369 P CA 1.068 64.132 63.100 -0.061 0.000 0.812 369 P CB 0.052 31.728 31.700 -0.040 0.000 0.792 370 I N -0.593 119.933 120.570 -0.074 0.000 2.179 370 I HA -0.279 3.889 4.170 -0.003 0.000 0.242 370 I C 2.431 178.478 176.117 -0.117 0.000 1.088 370 I CA 1.627 62.876 61.300 -0.084 0.000 1.357 370 I CB -0.580 37.374 38.000 -0.078 0.000 1.051 370 I HN -0.038 nan 8.210 nan 0.000 0.409 371 Q N 0.291 120.015 119.800 -0.128 0.000 2.167 371 Q HA -0.211 4.127 4.340 -0.003 0.000 0.202 371 Q C 1.728 177.602 176.000 -0.211 0.000 0.970 371 Q CA 1.380 57.087 55.803 -0.161 0.000 0.855 371 Q CB -0.026 28.623 28.738 -0.149 0.000 0.911 371 Q HN 0.463 nan 8.270 nan 0.000 0.438 372 D N 0.577 120.849 120.400 -0.214 0.000 2.117 372 D HA -0.144 4.495 4.640 -0.003 0.000 0.197 372 D C 1.277 177.348 176.300 -0.382 0.000 0.987 372 D CA 1.074 54.870 54.000 -0.341 0.000 0.829 372 D CB -0.164 40.499 40.800 -0.228 0.000 0.961 372 D HN 0.178 nan 8.370 nan 0.000 0.460 373 D N 0.213 120.514 120.400 -0.165 0.000 2.097 373 D HA -0.054 4.585 4.640 -0.003 0.000 0.197 373 D C 2.321 178.582 176.300 -0.064 0.000 0.984 373 D CA 0.395 54.361 54.000 -0.056 0.000 0.826 373 D CB -0.195 40.582 40.800 -0.038 0.000 0.973 373 D HN 0.256 nan 8.370 nan 0.000 0.460 374 I N 0.601 121.092 120.570 -0.133 0.000 2.202 374 I HA -0.221 3.948 4.170 -0.003 0.000 0.242 374 I C 2.619 178.673 176.117 -0.105 0.000 1.091 374 I CA 0.773 61.977 61.300 -0.160 0.000 1.368 374 I CB -0.277 37.564 38.000 -0.266 0.000 1.058 374 I HN -0.037 nan 8.210 nan 0.000 0.410 375 R N 0.780 121.182 120.500 -0.163 0.000 2.083 375 R HA -0.221 4.117 4.340 -0.003 0.000 0.237 375 R C 2.239 178.573 176.300 0.057 0.000 1.137 375 R CA 2.041 58.056 56.100 -0.141 0.000 0.951 375 R CB -0.441 29.681 30.300 -0.296 0.000 0.851 375 R HN 0.485 nan 8.270 nan 0.000 0.434 376 H N -0.681 118.421 119.070 0.053 0.000 2.333 376 H HA 0.017 4.571 4.556 -0.003 0.000 0.302 376 H C 2.178 177.613 175.328 0.177 0.000 1.075 376 H CA 0.801 56.931 56.048 0.137 0.000 1.348 376 H CB 0.020 29.834 29.762 0.087 0.000 1.393 376 H HN 0.437 nan 8.280 nan 0.000 0.509 377 A N 0.961 123.917 122.820 0.226 0.000 1.892 377 A HA -0.303 4.015 4.320 -0.003 0.000 0.218 377 A C 2.210 179.921 177.584 0.212 0.000 1.188 377 A CA 2.100 54.232 52.037 0.159 0.000 0.631 377 A CB -0.700 18.334 19.000 0.057 0.000 0.822 377 A HN 0.491 nan 8.150 nan 0.000 0.447 378 Q N -1.575 118.354 119.800 0.214 0.000 2.123 378 Q HA -0.159 4.180 4.340 -0.003 0.000 0.199 378 Q C 1.991 178.269 176.000 0.464 0.000 0.966 378 Q CA 1.248 57.251 55.803 0.334 0.000 0.845 378 Q CB -0.291 28.608 28.738 0.267 0.000 0.907 378 Q HN 0.861 nan 8.270 nan 0.000 0.439 379 W N 1.390 122.805 121.300 0.191 0.000 2.333 379 W HA -0.253 4.405 4.660 -0.003 0.000 0.316 379 W C 1.604 178.206 176.519 0.138 0.000 1.215 379 W CA 1.583 59.014 57.345 0.142 0.000 1.278 379 W CB -0.128 29.403 29.460 0.117 0.000 1.154 379 W HN 0.142 nan 8.180 nan 0.000 0.486 380 R N -0.767 119.756 120.500 0.039 0.000 2.091 380 R HA -0.236 4.102 4.340 -0.003 0.000 0.238 380 R C 2.047 178.309 176.300 -0.063 0.000 1.136 380 R CA 2.326 58.363 56.100 -0.105 0.000 0.959 380 R CB -1.269 29.073 30.300 0.069 0.000 0.856 380 R HN 0.384 nan 8.270 nan 0.000 0.437 381 W N 2.240 123.494 121.300 -0.077 0.000 2.378 381 W HA -0.180 4.479 4.660 -0.002 0.000 0.313 381 W C 1.722 178.188 176.519 -0.089 0.000 1.197 381 W CA 1.528 58.837 57.345 -0.060 0.000 1.304 381 W CB -0.524 28.925 29.460 -0.019 0.000 1.148 381 W HN -0.032 nan 8.180 nan 0.000 0.494 382 D N 0.520 120.726 120.400 -0.324 0.000 2.116 382 D HA -0.234 4.405 4.640 -0.003 0.000 0.193 382 D C 2.126 178.043 176.300 -0.638 0.000 0.998 382 D CA 1.853 55.430 54.000 -0.705 0.000 0.836 382 D CB -0.576 40.154 40.800 -0.117 0.000 0.951 382 D HN 0.238 nan 8.370 nan 0.000 0.449 383 L N 0.144 120.976 121.223 -0.652 0.000 2.201 383 L HA 0.051 4.390 4.340 -0.003 0.000 0.212 383 L C 2.095 178.727 176.870 -0.395 0.000 1.105 383 L CA 1.457 55.930 54.840 -0.611 0.000 0.775 383 L CB -0.505 41.020 42.059 -0.890 0.000 0.913 383 L HN 0.015 nan 8.230 nan 0.000 0.440 384 A N -0.156 122.436 122.820 -0.381 0.000 1.969 384 A HA -0.054 4.264 4.320 -0.003 0.000 0.218 384 A C 1.712 179.155 177.584 -0.235 0.000 1.169 384 A CA 1.831 53.720 52.037 -0.247 0.000 0.635 384 A CB -0.584 18.308 19.000 -0.180 0.000 0.810 384 A HN 0.564 nan 8.150 nan 0.000 0.445 385 I N -5.145 115.199 120.570 -0.378 0.000 4.310 385 I HA 0.540 4.709 4.170 -0.003 0.000 0.328 385 I C 1.496 177.429 176.117 -0.306 0.000 1.406 385 I CA -0.021 61.102 61.300 -0.295 0.000 1.174 385 I CB -0.248 37.584 38.000 -0.280 0.000 1.279 385 I HN -0.010 nan 8.210 nan 0.000 0.471 386 A N 0.402 123.027 122.820 -0.325 0.000 2.015 386 A HA 0.050 4.369 4.320 -0.003 0.000 0.219 386 A C 1.598 179.097 177.584 -0.142 0.000 1.163 386 A CA 1.213 53.108 52.037 -0.237 0.000 0.646 386 A CB -0.542 18.305 19.000 -0.256 0.000 0.806 386 A HN 0.453 nan 8.150 nan 0.000 0.448 387 S N -1.016 114.643 115.700 -0.069 0.000 2.489 387 S HA 0.322 4.790 4.470 -0.003 0.000 0.277 387 S C 0.497 175.098 174.600 0.002 0.000 1.230 387 S CA -0.450 57.786 58.200 0.060 0.000 1.053 387 S CB 0.113 63.416 63.200 0.173 0.000 0.955 387 S HN 0.526 nan 8.310 nan 0.000 0.488 388 H N 3.038 122.223 119.070 0.192 0.000 2.555 388 H HA 0.171 4.726 4.556 -0.003 0.000 0.269 388 H C 1.837 177.271 175.328 0.178 0.000 0.988 388 H CA 0.928 57.086 56.048 0.183 0.000 1.178 388 H CB 0.309 30.173 29.762 0.171 0.000 1.373 388 H HN 0.699 nan 8.280 nan 0.000 0.588 389 G N -0.417 108.460 108.800 0.129 0.000 3.277 389 G HA2 -0.030 3.928 3.960 -0.003 0.000 0.243 389 G HA3 -0.030 3.928 3.960 -0.003 0.000 0.243 389 G C 1.336 175.948 174.900 -0.480 0.000 1.107 389 G CA -0.138 44.792 45.100 -0.283 0.000 0.771 389 G HN 0.295 nan 8.290 nan 0.000 0.544 390 I N 1.748 122.271 120.570 -0.079 0.000 2.248 390 I HA -0.232 3.937 4.170 -0.003 0.000 0.248 390 I C 2.518 178.602 176.117 -0.055 0.000 1.107 390 I CA 1.935 63.228 61.300 -0.012 0.000 1.373 390 I CB -0.127 37.903 38.000 0.049 0.000 1.055 390 I HN 0.520 nan 8.210 nan 0.000 0.418 391 H N -2.028 117.036 119.070 -0.009 0.000 2.524 391 H HA -0.031 4.523 4.556 -0.003 0.000 0.282 391 H C 1.829 177.174 175.328 0.028 0.000 1.016 391 H CA 1.402 57.461 56.048 0.018 0.000 1.270 391 H CB -0.499 29.278 29.762 0.026 0.000 1.394 391 H HN 0.448 nan 8.280 nan 0.000 0.568 392 M N 0.123 119.362 119.600 -0.602 0.000 2.738 392 M HA 0.125 4.603 4.480 -0.003 0.000 0.256 392 M C 1.631 177.902 176.300 -0.049 0.000 1.253 392 M CA 1.394 56.505 55.300 -0.315 0.000 1.223 392 M CB -0.126 32.197 32.600 -0.462 0.000 1.263 392 M HN 0.300 nan 8.290 nan 0.000 0.521 393 H N -0.100 118.960 119.070 -0.016 0.000 2.353 393 H HA 0.273 4.827 4.556 -0.003 0.000 0.300 393 H C 0.210 175.593 175.328 0.092 0.000 1.090 393 H CA 0.690 56.798 56.048 0.101 0.000 1.327 393 H CB 0.084 29.934 29.762 0.146 0.000 1.383 393 H HN 0.475 nan 8.280 nan 0.000 0.508 394 A N 0.026 122.940 122.820 0.158 0.000 3.411 394 A HA 0.161 4.479 4.320 -0.003 0.000 0.238 394 A C -2.020 175.597 177.584 0.055 0.000 1.140 394 A CA -0.841 51.246 52.037 0.084 0.000 0.980 394 A CB 0.352 19.387 19.000 0.059 0.000 1.371 394 A HN 0.029 nan 8.150 nan 0.000 0.700 395 P HA -0.230 nan 4.420 nan 0.000 0.216 395 P C 1.305 178.630 177.300 0.043 0.000 1.150 395 P CA 1.821 64.957 63.100 0.061 0.000 0.837 395 P CB 0.236 31.981 31.700 0.074 0.000 0.786 396 E N 1.239 121.456 120.200 0.029 0.000 2.150 396 E HA -0.220 4.129 4.350 -0.003 0.000 0.193 396 E C 1.924 178.530 176.600 0.009 0.000 0.985 396 E CA 1.420 57.830 56.400 0.016 0.000 0.814 396 E CB -0.743 28.961 29.700 0.006 0.000 0.752 396 E HN 0.226 nan 8.360 nan 0.000 0.466 397 E N 1.129 121.332 120.200 0.005 0.000 2.076 397 E HA -0.017 4.331 4.350 -0.003 0.000 0.190 397 E C 2.153 178.751 176.600 -0.005 0.000 0.979 397 E CA 1.555 57.952 56.400 -0.005 0.000 0.807 397 E CB -0.784 28.907 29.700 -0.014 0.000 0.761 397 E HN 0.312 nan 8.360 nan 0.000 0.454 398 G N 1.418 110.220 108.800 0.005 0.000 2.553 398 G HA2 -0.312 3.646 3.960 -0.003 0.000 0.218 398 G HA3 -0.312 3.646 3.960 -0.003 0.000 0.218 398 G C 1.596 176.501 174.900 0.008 0.000 1.195 398 G CA 1.361 46.461 45.100 0.001 0.000 0.779 398 G HN 0.319 nan 8.290 nan 0.000 0.577 399 L N -0.215 121.021 121.223 0.022 0.000 2.012 399 L HA -0.082 4.256 4.340 -0.003 0.000 0.210 399 L C 2.975 179.858 176.870 0.021 0.000 1.073 399 L CA 1.567 56.423 54.840 0.027 0.000 0.748 399 L CB -0.430 41.647 42.059 0.029 0.000 0.891 399 L HN 0.214 nan 8.230 nan 0.000 0.431 400 R N 0.333 120.840 120.500 0.013 0.000 2.083 400 R HA -0.199 4.139 4.340 -0.003 0.000 0.237 400 R C 2.338 178.644 176.300 0.010 0.000 1.137 400 R CA 1.824 57.930 56.100 0.010 0.000 0.951 400 R CB -0.200 30.101 30.300 0.003 0.000 0.851 400 R HN 0.283 nan 8.270 nan 0.000 0.434 401 M N 0.448 120.047 119.600 -0.002 0.000 2.159 401 M HA -0.162 4.316 4.480 -0.003 0.000 0.263 401 M C 2.265 178.575 176.300 0.017 0.000 1.063 401 M CA 1.505 56.799 55.300 -0.010 0.000 1.110 401 M CB -0.263 32.303 32.600 -0.055 0.000 1.374 401 M HN 0.165 nan 8.290 nan 0.000 0.411 402 L N -0.095 121.146 121.223 0.031 0.000 2.046 402 L HA -0.135 4.203 4.340 -0.003 0.000 0.208 402 L C 2.766 179.678 176.870 0.070 0.000 1.077 402 L CA 1.420 56.306 54.840 0.077 0.000 0.747 402 L CB -1.310 40.802 42.059 0.088 0.000 0.896 402 L HN 0.437 nan 8.230 nan 0.000 0.432 403 G N -0.485 108.344 108.800 0.048 0.000 2.442 403 G HA2 -0.307 3.651 3.960 -0.003 0.000 0.219 403 G HA3 -0.307 3.651 3.960 -0.003 0.000 0.219 403 G C 1.698 176.622 174.900 0.040 0.000 1.141 403 G CA 1.378 46.502 45.100 0.040 0.000 0.763 403 G HN 0.467 nan 8.290 nan 0.000 0.554 404 T N -1.187 113.390 114.554 0.039 0.000 2.951 404 T HA 0.299 4.647 4.350 -0.003 0.000 0.268 404 T C 2.507 177.243 174.700 0.061 0.000 1.073 404 T CA 1.534 63.659 62.100 0.042 0.000 1.134 404 T CB -0.187 68.703 68.868 0.037 0.000 0.884 404 T HN 0.312 nan 8.240 nan 0.000 0.479 405 A N 1.505 124.371 122.820 0.076 0.000 1.898 405 A HA 0.135 4.453 4.320 -0.003 0.000 0.216 405 A C 2.380 180.010 177.584 0.075 0.000 1.181 405 A CA 1.783 53.883 52.037 0.104 0.000 0.620 405 A CB -0.853 18.242 19.000 0.159 0.000 0.819 405 A HN 0.485 nan 8.150 nan 0.000 0.442 406 M N 0.231 119.867 119.600 0.061 0.000 2.108 406 M HA -0.182 4.296 4.480 -0.003 0.000 0.261 406 M C 1.623 177.940 176.300 0.028 0.000 1.066 406 M CA 2.310 57.632 55.300 0.036 0.000 1.107 406 M CB -0.479 32.141 32.600 0.033 0.000 1.356 406 M HN 0.515 nan 8.290 nan 0.000 0.406 407 D N -0.443 119.977 120.400 0.034 0.000 2.123 407 D HA -0.194 4.445 4.640 -0.003 0.000 0.196 407 D C 1.729 178.047 176.300 0.030 0.000 0.992 407 D CA 1.380 55.397 54.000 0.028 0.000 0.833 407 D CB 0.079 40.896 40.800 0.029 0.000 0.954 407 D HN 0.171 nan 8.370 nan 0.000 0.455 408 K N 0.035 120.463 120.400 0.046 0.000 2.116 408 K HA 0.119 4.437 4.320 -0.003 0.000 0.203 408 K C 2.066 178.678 176.600 0.020 0.000 1.052 408 K CA 0.916 57.234 56.287 0.052 0.000 0.952 408 K CB -0.562 31.998 32.500 0.101 0.000 0.729 408 K HN 0.216 nan 8.250 nan 0.000 0.446 409 A N 1.465 124.291 122.820 0.010 0.000 1.933 409 A HA -0.071 4.247 4.320 -0.003 0.000 0.218 409 A C 2.387 179.958 177.584 -0.022 0.000 1.175 409 A CA 1.936 53.959 52.037 -0.023 0.000 0.628 409 A CB -0.535 18.447 19.000 -0.030 0.000 0.814 409 A HN 0.267 nan 8.150 nan 0.000 0.444 410 A N 0.200 123.015 122.820 -0.008 0.000 1.877 410 A HA -0.213 4.105 4.320 -0.003 0.000 0.216 410 A C 1.800 179.376 177.584 -0.014 0.000 1.186 410 A CA 1.937 53.968 52.037 -0.010 0.000 0.620 410 A CB -0.681 18.317 19.000 -0.003 0.000 0.822 410 A HN 0.440 nan 8.150 nan 0.000 0.443 411 D N -0.029 120.367 120.400 -0.007 0.000 2.149 411 D HA -0.082 4.556 4.640 -0.003 0.000 0.198 411 D C 2.188 178.474 176.300 -0.023 0.000 0.990 411 D CA 1.522 55.517 54.000 -0.009 0.000 0.839 411 D CB -0.376 40.428 40.800 0.005 0.000 0.948 411 D HN 0.440 nan 8.370 nan 0.000 0.460 412 A N 0.720 123.521 122.820 -0.033 0.000 1.898 412 A HA -0.136 4.182 4.320 -0.003 0.000 0.216 412 A C 2.180 179.731 177.584 -0.055 0.000 1.181 412 A CA 1.059 53.063 52.037 -0.055 0.000 0.620 412 A CB -0.250 18.700 19.000 -0.083 0.000 0.819 412 A HN 0.120 nan 8.150 nan 0.000 0.442 413 R N -1.177 119.295 120.500 -0.047 0.000 2.127 413 R HA -0.015 4.323 4.340 -0.003 0.000 0.217 413 R C 2.175 178.449 176.300 -0.043 0.000 1.074 413 R CA 1.432 57.504 56.100 -0.045 0.000 0.991 413 R CB -0.566 29.711 30.300 -0.039 0.000 0.895 413 R HN 0.482 nan 8.270 nan 0.000 0.450 414 T N 1.475 116.007 114.554 -0.036 0.000 2.674 414 T HA -0.137 4.211 4.350 -0.003 0.000 0.265 414 T C 1.656 176.336 174.700 -0.034 0.000 1.039 414 T CA 1.318 63.399 62.100 -0.033 0.000 1.150 414 T CB -0.057 68.796 68.868 -0.025 0.000 0.864 414 T HN 0.232 nan 8.240 nan 0.000 0.427 415 K N 0.609 120.989 120.400 -0.034 0.000 2.074 415 K HA -0.046 4.272 4.320 -0.003 0.000 0.209 415 K C 2.265 178.841 176.600 -0.040 0.000 1.048 415 K CA 1.139 57.405 56.287 -0.035 0.000 0.926 415 K CB -0.400 32.078 32.500 -0.037 0.000 0.713 415 K HN 0.269 nan 8.250 nan 0.000 0.444 416 L N 0.285 121.481 121.223 -0.045 0.000 2.046 416 L HA -0.190 4.149 4.340 -0.003 0.000 0.208 416 L C 2.555 179.395 176.870 -0.050 0.000 1.077 416 L CA 1.109 55.920 54.840 -0.048 0.000 0.747 416 L CB -0.508 41.522 42.059 -0.049 0.000 0.896 416 L HN 0.226 nan 8.230 nan 0.000 0.432 417 A N -0.048 122.741 122.820 -0.052 0.000 1.908 417 A HA -0.234 4.085 4.320 -0.003 0.000 0.218 417 A C 2.368 179.922 177.584 -0.050 0.000 1.181 417 A CA 1.661 53.663 52.037 -0.058 0.000 0.627 417 A CB -0.492 18.475 19.000 -0.055 0.000 0.818 417 A HN 0.344 nan 8.150 nan 0.000 0.445 418 R N -1.026 119.449 120.500 -0.041 0.000 2.115 418 R HA 0.082 4.420 4.340 -0.003 0.000 0.226 418 R C 2.130 178.410 176.300 -0.034 0.000 1.100 418 R CA 0.946 57.026 56.100 -0.034 0.000 0.980 418 R CB -0.359 29.924 30.300 -0.028 0.000 0.875 418 R HN 0.545 nan 8.270 nan 0.000 0.445 419 L N 0.914 122.115 121.223 -0.037 0.000 2.072 419 L HA -0.120 4.218 4.340 -0.003 0.000 0.205 419 L C 2.048 178.896 176.870 -0.037 0.000 1.079 419 L CA 1.321 56.140 54.840 -0.035 0.000 0.752 419 L CB -0.168 41.869 42.059 -0.036 0.000 0.906 419 L HN 0.228 nan 8.230 nan 0.000 0.436 420 L N -0.098 121.096 121.223 -0.048 0.000 2.046 420 L HA -0.201 4.137 4.340 -0.003 0.000 0.208 420 L C 2.881 179.718 176.870 -0.054 0.000 1.077 420 L CA 1.247 56.051 54.840 -0.059 0.000 0.747 420 L CB -0.782 41.223 42.059 -0.089 0.000 0.896 420 L HN 0.299 nan 8.230 nan 0.000 0.432 421 A N 0.305 123.095 122.820 -0.050 0.000 1.873 421 A HA -0.304 4.014 4.320 -0.003 0.000 0.218 421 A C 2.444 180.013 177.584 -0.024 0.000 1.193 421 A CA 2.713 54.728 52.037 -0.036 0.000 0.629 421 A CB -1.308 17.674 19.000 -0.031 0.000 0.826 421 A HN 0.542 nan 8.150 nan 0.000 0.447 422 T N -2.604 111.936 114.554 -0.023 0.000 2.897 422 T HA -0.093 4.256 4.350 -0.003 0.000 0.271 422 T C 1.160 175.852 174.700 -0.014 0.000 1.084 422 T CA 1.547 63.636 62.100 -0.017 0.000 1.123 422 T CB -0.227 68.631 68.868 -0.018 0.000 0.865 422 T HN 0.346 nan 8.240 nan 0.000 0.496 423 K N 0.989 121.379 120.400 -0.017 0.000 2.446 423 K HA 0.366 4.685 4.320 -0.003 0.000 0.203 423 K C 1.434 178.031 176.600 -0.006 0.000 1.027 423 K CA 0.403 56.683 56.287 -0.011 0.000 1.166 423 K CB 0.051 32.542 32.500 -0.014 0.000 0.869 423 K HN 0.558 nan 8.250 nan 0.000 0.504 424 G N 1.746 110.543 108.800 -0.005 0.000 2.143 424 G HA2 -0.264 3.694 3.960 -0.003 0.000 0.248 424 G HA3 -0.264 3.694 3.960 -0.003 0.000 0.248 424 G C -0.010 174.898 174.900 0.013 0.000 0.991 424 G CA -0.075 45.028 45.100 0.006 0.000 0.689 424 G HN 0.331 nan 8.290 nan 0.000 0.522 425 I N 1.090 121.649 120.570 -0.018 0.000 2.362 425 I HA 0.525 4.694 4.170 -0.003 0.000 0.289 425 I C 1.172 177.232 176.117 -0.096 0.000 0.994 425 I CA 0.121 61.384 61.300 -0.062 0.000 1.158 425 I CB 2.036 39.953 38.000 -0.138 0.000 1.315 425 I HN 0.202 nan 8.210 nan 0.000 0.451 426 T N 0.198 114.721 114.554 -0.052 0.000 3.087 426 T HA 0.180 4.528 4.350 -0.003 0.000 0.283 426 T C 0.362 175.055 174.700 -0.013 0.000 0.956 426 T CA -0.251 61.830 62.100 -0.033 0.000 0.894 426 T CB -0.278 68.599 68.868 0.015 0.000 1.160 426 T HN 0.574 nan 8.240 nan 0.000 0.532 427 H N 0.169 119.227 119.070 -0.019 0.000 2.508 427 H HA 0.561 5.115 4.556 -0.004 0.000 0.344 427 H C -0.458 174.853 175.328 -0.029 0.000 1.192 427 H CA -0.659 55.375 56.048 -0.024 0.000 1.290 427 H CB 1.130 30.880 29.762 -0.021 0.000 1.571 427 H HN 0.243 nan 8.280 nan 0.000 0.555 428 E N 1.100 121.328 120.200 0.048 0.000 2.414 428 E HA 0.032 4.380 4.350 -0.003 0.000 0.263 428 E C -0.026 176.590 176.600 0.027 0.000 1.000 428 E CA -0.608 55.781 56.400 -0.019 0.000 0.914 428 E CB 0.456 30.143 29.700 -0.022 0.000 0.948 428 E HN 0.316 nan 8.360 nan 0.000 0.444 429 I N 4.821 125.371 120.570 -0.034 0.000 2.533 429 I HA -0.034 4.135 4.170 -0.003 0.000 0.284 429 I C 0.716 176.856 176.117 0.039 0.000 1.109 429 I CA 0.224 61.533 61.300 0.015 0.000 1.412 429 I CB 0.517 38.531 38.000 0.022 0.000 1.396 429 I HN 0.514 nan 8.210 nan 0.000 0.543 430 Q N 4.927 124.750 119.800 0.038 0.000 2.340 430 Q HA 0.402 4.740 4.340 -0.003 0.000 0.249 430 Q C -0.437 175.495 176.000 -0.113 0.000 0.957 430 Q CA -0.367 55.429 55.803 -0.013 0.000 0.882 430 Q CB 2.202 30.932 28.738 -0.013 0.000 1.235 430 Q HN 0.328 nan 8.270 nan 0.000 0.439 431 I N 4.091 124.563 120.570 -0.164 0.000 2.436 431 I HA 0.293 4.461 4.170 -0.003 0.000 0.289 431 I C -1.748 174.156 176.117 -0.355 0.000 1.010 431 I CA -2.414 58.647 61.300 -0.399 0.000 1.098 431 I CB 1.166 39.008 38.000 -0.264 0.000 1.266 431 I HN 0.449 nan 8.210 nan 0.000 0.434 432 P HA 0.048 nan 4.420 nan 0.000 0.272 432 P C -0.364 176.837 177.300 -0.164 0.000 1.254 432 P CA -0.307 62.644 63.100 -0.248 0.000 0.795 432 P CB 0.777 32.350 31.700 -0.212 0.000 1.022 433 D N 0.797 121.145 120.400 -0.086 0.000 2.382 433 D HA 0.070 4.708 4.640 -0.003 0.000 0.259 433 D C 0.455 176.737 176.300 -0.029 0.000 1.224 433 D CA -0.063 53.907 54.000 -0.052 0.000 0.894 433 D CB -0.120 40.662 40.800 -0.031 0.000 1.127 433 D HN 0.355 nan 8.370 nan 0.000 0.487 434 I N 0.982 121.537 120.570 -0.025 0.000 3.326 434 I HA 0.160 4.329 4.170 -0.003 0.000 0.336 434 I C 0.944 177.060 176.117 -0.001 0.000 1.543 434 I CA -0.559 60.743 61.300 0.002 0.000 1.013 434 I CB 0.342 38.356 38.000 0.023 0.000 1.468 434 I HN 0.081 nan 8.210 nan 0.000 0.515 435 S N -0.183 115.515 115.700 -0.005 0.000 2.489 435 S HA 0.036 4.504 4.470 -0.003 0.000 0.228 435 S C 1.117 175.721 174.600 0.006 0.000 0.995 435 S CA 0.669 58.867 58.200 -0.003 0.000 0.934 435 S CB -0.649 62.547 63.200 -0.005 0.000 0.771 435 S HN 0.709 nan 8.310 nan 0.000 0.522 436 T N -1.434 113.127 114.554 0.011 0.000 2.908 436 T HA 0.497 4.845 4.350 -0.003 0.000 0.290 436 T C 0.497 175.213 174.700 0.026 0.000 1.034 436 T CA -0.942 61.168 62.100 0.017 0.000 1.010 436 T CB 2.250 71.127 68.868 0.015 0.000 1.068 436 T HN 0.062 nan 8.240 nan 0.000 0.481 437 K N 0.834 121.254 120.400 0.034 0.000 2.034 437 K HA -0.267 4.052 4.320 -0.003 0.000 0.214 437 K C 1.657 178.281 176.600 0.041 0.000 1.051 437 K CA 2.356 58.670 56.287 0.045 0.000 0.931 437 K CB -0.333 32.199 32.500 0.053 0.000 0.715 437 K HN 0.697 nan 8.250 nan 0.000 0.446 438 E N 0.811 121.030 120.200 0.032 0.000 2.070 438 E HA -0.184 4.165 4.350 -0.003 0.000 0.197 438 E C 1.987 178.604 176.600 0.028 0.000 1.004 438 E CA 1.864 58.281 56.400 0.028 0.000 0.805 438 E CB -0.054 29.658 29.700 0.021 0.000 0.744 438 E HN 0.358 nan 8.360 nan 0.000 0.451 439 K N -0.082 120.333 120.400 0.025 0.000 2.097 439 K HA -0.026 4.292 4.320 -0.003 0.000 0.206 439 K C 2.090 178.712 176.600 0.038 0.000 1.049 439 K CA 1.092 57.394 56.287 0.025 0.000 0.933 439 K CB -0.129 32.380 32.500 0.015 0.000 0.717 439 K HN 0.135 nan 8.250 nan 0.000 0.442 440 A N 1.208 124.054 122.820 0.043 0.000 1.930 440 A HA -0.191 4.128 4.320 -0.003 0.000 0.217 440 A C 2.003 179.626 177.584 0.065 0.000 1.175 440 A CA 1.197 53.270 52.037 0.061 0.000 0.627 440 A CB -0.291 18.740 19.000 0.052 0.000 0.815 440 A HN 0.270 nan 8.150 nan 0.000 0.443 441 Q N -1.262 118.570 119.800 0.054 0.000 2.049 441 Q HA -0.217 4.122 4.340 -0.003 0.000 0.198 441 Q C 2.327 178.355 176.000 0.047 0.000 0.971 441 Q CA 1.576 57.410 55.803 0.052 0.000 0.833 441 Q CB -0.171 28.595 28.738 0.046 0.000 0.896 441 Q HN 0.753 nan 8.270 nan 0.000 0.434 442 Q N 0.934 120.759 119.800 0.042 0.000 2.096 442 Q HA -0.161 4.177 4.340 -0.003 0.000 0.204 442 Q C 1.823 177.854 176.000 0.050 0.000 0.982 442 Q CA 1.930 57.756 55.803 0.038 0.000 0.850 442 Q CB -0.397 28.359 28.738 0.030 0.000 0.901 442 Q HN 0.360 nan 8.270 nan 0.000 0.422 443 A N 0.477 123.336 122.820 0.064 0.000 2.070 443 A HA -0.080 4.238 4.320 -0.003 0.000 0.220 443 A C 1.825 179.479 177.584 0.117 0.000 1.159 443 A CA 1.395 53.488 52.037 0.094 0.000 0.656 443 A CB -0.914 18.158 19.000 0.120 0.000 0.800 443 A HN 0.681 nan 8.150 nan 0.000 0.453 444 I N -5.394 115.230 120.570 0.089 0.000 3.904 444 I HA 0.531 4.700 4.170 -0.003 0.000 0.333 444 I C 0.974 177.123 176.117 0.053 0.000 1.361 444 I CA 0.434 61.775 61.300 0.068 0.000 1.116 444 I CB -0.012 38.015 38.000 0.044 0.000 1.028 444 I HN 0.275 nan 8.210 nan 0.000 0.398 445 G N 2.106 110.936 108.800 0.051 0.000 2.142 445 G HA2 -0.205 3.753 3.960 -0.003 0.000 0.225 445 G HA3 -0.205 3.753 3.960 -0.003 0.000 0.225 445 G C -0.199 174.720 174.900 0.031 0.000 1.015 445 G CA -0.130 44.993 45.100 0.039 0.000 0.716 445 G HN 0.389 nan 8.290 nan 0.000 0.508 446 L N 0.534 121.776 121.223 0.031 0.000 2.305 446 L HA 0.382 4.720 4.340 -0.003 0.000 0.281 446 L C 0.576 177.457 176.870 0.018 0.000 1.085 446 L CA -0.950 53.904 54.840 0.022 0.000 0.813 446 L CB 1.163 43.236 42.059 0.024 0.000 1.157 446 L HN 0.149 nan 8.230 nan 0.000 0.436 447 N N 4.082 122.789 118.700 0.012 0.000 2.868 447 N HA 0.103 4.841 4.740 -0.003 0.000 0.252 447 N C 0.687 176.201 175.510 0.005 0.000 1.130 447 N CA -0.250 52.805 53.050 0.010 0.000 1.026 447 N CB 0.725 39.216 38.487 0.008 0.000 1.335 447 N HN 0.564 nan 8.380 nan 0.000 0.516 448 M N 0.545 120.149 119.600 0.008 0.000 2.229 448 M HA -0.070 4.409 4.480 -0.003 0.000 0.264 448 M C 1.666 177.968 176.300 0.004 0.000 1.063 448 M CA 0.920 56.224 55.300 0.005 0.000 1.114 448 M CB -0.635 31.972 32.600 0.011 0.000 1.387 448 M HN 0.583 nan 8.290 nan 0.000 0.420 449 E N 0.267 120.470 120.200 0.006 0.000 2.110 449 E HA -0.239 4.109 4.350 -0.003 0.000 0.193 449 E C 2.069 178.672 176.600 0.005 0.000 0.988 449 E CA 1.178 57.581 56.400 0.006 0.000 0.804 449 E CB 0.093 29.798 29.700 0.007 0.000 0.745 449 E HN 0.565 nan 8.360 nan 0.000 0.458 450 Q N 0.234 120.036 119.800 0.004 0.000 2.123 450 Q HA -0.081 4.258 4.340 -0.003 0.000 0.196 450 Q C 2.285 178.284 176.000 -0.002 0.000 0.958 450 Q CA 0.578 56.383 55.803 0.003 0.000 0.841 450 Q CB 0.045 28.785 28.738 0.003 0.000 0.915 450 Q HN 0.325 nan 8.270 nan 0.000 0.455 451 I N 1.174 121.740 120.570 -0.008 0.000 2.208 451 I HA -0.323 3.845 4.170 -0.003 0.000 0.245 451 I C 2.339 178.446 176.117 -0.018 0.000 1.097 451 I CA 1.461 62.749 61.300 -0.020 0.000 1.363 451 I CB -0.131 37.853 38.000 -0.027 0.000 1.051 451 I HN 0.143 nan 8.210 nan 0.000 0.413 452 K N 0.611 121.006 120.400 -0.008 0.000 2.057 452 K HA -0.091 4.228 4.320 -0.003 0.000 0.206 452 K C 2.278 178.883 176.600 0.008 0.000 1.050 452 K CA 1.385 57.671 56.287 -0.002 0.000 0.935 452 K CB -0.253 32.248 32.500 0.001 0.000 0.715 452 K HN 0.307 nan 8.250 nan 0.000 0.439 453 A N 1.922 124.747 122.820 0.009 0.000 1.902 453 A HA -0.200 4.118 4.320 -0.003 0.000 0.217 453 A C 1.897 179.495 177.584 0.024 0.000 1.181 453 A CA 1.453 53.499 52.037 0.015 0.000 0.623 453 A CB -0.383 18.624 19.000 0.012 0.000 0.818 453 A HN 0.292 nan 8.150 nan 0.000 0.443 454 E N -0.588 119.623 120.200 0.019 0.000 2.110 454 E HA -0.231 4.117 4.350 -0.003 0.000 0.193 454 E C 2.028 178.661 176.600 0.055 0.000 0.988 454 E CA 1.440 57.858 56.400 0.029 0.000 0.804 454 E CB -0.101 29.604 29.700 0.009 0.000 0.745 454 E HN 0.533 nan 8.360 nan 0.000 0.458 455 K N 0.836 121.258 120.400 0.038 0.000 2.062 455 K HA -0.135 4.184 4.320 -0.003 0.000 0.205 455 K C 2.160 178.840 176.600 0.133 0.000 1.051 455 K CA 1.067 57.398 56.287 0.072 0.000 0.941 455 K CB 0.098 32.607 32.500 0.015 0.000 0.719 455 K HN -0.090 nan 8.250 nan 0.000 0.440 456 Q N 0.710 120.555 119.800 0.075 0.000 2.061 456 Q HA -0.200 4.139 4.340 -0.003 0.000 0.204 456 Q C 1.823 177.856 176.000 0.056 0.000 0.984 456 Q CA 2.073 57.911 55.803 0.059 0.000 0.846 456 Q CB -0.679 28.078 28.738 0.032 0.000 0.902 456 Q HN 0.529 nan 8.270 nan 0.000 0.421 457 D N -0.486 119.950 120.400 0.060 0.000 2.144 457 D HA -0.156 4.483 4.640 -0.003 0.000 0.199 457 D C 1.641 177.969 176.300 0.046 0.000 0.984 457 D CA 0.646 54.671 54.000 0.041 0.000 0.834 457 D CB -0.172 40.653 40.800 0.041 0.000 0.955 457 D HN 0.195 nan 8.370 nan 0.000 0.465 458 F N 0.600 120.523 119.950 -0.045 0.000 2.134 458 F HA -0.085 4.440 4.527 -0.003 0.000 0.299 458 F C 1.862 177.598 175.800 -0.108 0.000 1.097 458 F CA 1.287 59.242 58.000 -0.076 0.000 1.264 458 F CB -0.223 38.752 39.000 -0.041 0.000 1.001 458 F HN -0.001 nan 8.300 nan 0.000 0.479 459 I N 0.154 120.708 120.570 -0.027 0.000 2.202 459 I HA -0.277 3.892 4.170 -0.003 0.000 0.242 459 I C 2.355 178.362 176.117 -0.183 0.000 1.091 459 I CA 1.044 62.273 61.300 -0.118 0.000 1.368 459 I CB -0.458 37.574 38.000 0.054 0.000 1.058 459 I HN -0.024 nan 8.210 nan 0.000 0.410 460 K N 0.413 120.747 120.400 -0.111 0.000 2.057 460 K HA -0.137 4.181 4.320 -0.003 0.000 0.207 460 K C 2.157 178.668 176.600 -0.148 0.000 1.049 460 K CA 2.187 58.415 56.287 -0.099 0.000 0.931 460 K CB -0.788 31.679 32.500 -0.054 0.000 0.714 460 K HN 0.509 nan 8.250 nan 0.000 0.440 461 T N -3.030 111.407 114.554 -0.196 0.000 3.042 461 T HA 0.090 4.438 4.350 -0.003 0.000 0.245 461 T C 2.091 176.604 174.700 -0.312 0.000 1.029 461 T CA 0.320 62.305 62.100 -0.193 0.000 1.120 461 T CB -0.292 68.501 68.868 -0.126 0.000 0.917 461 T HN -0.142 nan 8.240 nan 0.000 0.467 462 V N 2.094 121.682 119.914 -0.545 0.000 2.346 462 V HA 0.005 4.123 4.120 -0.003 0.000 0.244 462 V C 2.716 178.236 176.094 -0.956 0.000 1.037 462 V CA 0.834 62.645 62.300 -0.814 0.000 1.029 462 V CB -0.538 30.577 31.823 -1.179 0.000 0.663 462 V HN 0.376 nan 8.190 nan 0.000 0.454 463 I N 0.600 120.623 120.570 -0.912 0.000 2.145 463 I HA -0.177 3.991 4.170 -0.003 0.000 0.244 463 I C 0.062 176.059 176.117 -0.200 0.000 1.075 463 I CA 2.089 63.074 61.300 -0.525 0.000 1.332 463 I CB -2.773 35.060 38.000 -0.277 0.000 1.033 463 I HN 0.351 nan 8.210 nan 0.000 0.410 464 P HA -0.127 nan 4.420 nan 0.000 0.219 464 P C 1.766 179.045 177.300 -0.034 0.000 1.150 464 P CA 1.256 64.315 63.100 -0.068 0.000 0.814 464 P CB -0.089 31.569 31.700 -0.071 0.000 0.787 465 Q N -1.647 118.104 119.800 -0.082 0.000 2.050 465 Q HA -0.188 4.150 4.340 -0.003 0.000 0.202 465 Q C 2.007 178.088 176.000 0.136 0.000 0.980 465 Q CA 1.304 57.105 55.803 -0.003 0.000 0.840 465 Q CB -0.617 28.097 28.738 -0.040 0.000 0.898 465 Q HN 0.293 nan 8.270 nan 0.000 0.424 466 W N 1.562 122.821 121.300 -0.068 0.000 2.335 466 W HA -0.153 4.505 4.660 -0.003 0.000 0.311 466 W C 1.921 178.402 176.519 -0.062 0.000 1.213 466 W CA 0.976 58.279 57.345 -0.069 0.000 1.274 466 W CB -0.747 28.669 29.460 -0.074 0.000 1.148 466 W HN 0.282 nan 8.180 nan 0.000 0.498 467 E N -0.343 119.975 120.200 0.196 0.000 2.106 467 E HA -0.218 4.131 4.350 -0.003 0.000 0.192 467 E C 1.966 178.599 176.600 0.056 0.000 0.984 467 E CA 1.354 57.813 56.400 0.099 0.000 0.806 467 E CB -0.309 29.438 29.700 0.078 0.000 0.750 467 E HN 0.381 nan 8.360 nan 0.000 0.458 468 E N 1.068 121.300 120.200 0.053 0.000 2.072 468 E HA -0.273 4.076 4.350 -0.003 0.000 0.191 468 E C 2.183 178.798 176.600 0.025 0.000 0.985 468 E CA 1.141 57.559 56.400 0.030 0.000 0.801 468 E CB 0.059 29.772 29.700 0.022 0.000 0.750 468 E HN 0.198 nan 8.360 nan 0.000 0.452 469 Q N 0.178 120.001 119.800 0.039 0.000 2.046 469 Q HA -0.161 4.177 4.340 -0.003 0.000 0.200 469 Q C 2.094 178.086 176.000 -0.013 0.000 0.975 469 Q CA 1.539 57.351 55.803 0.015 0.000 0.836 469 Q CB -0.247 28.507 28.738 0.026 0.000 0.896 469 Q HN 0.314 nan 8.270 nan 0.000 0.428 470 A N 1.158 123.966 122.820 -0.020 0.000 1.873 470 A HA -0.270 4.048 4.320 -0.003 0.000 0.218 470 A C 2.120 179.685 177.584 -0.032 0.000 1.193 470 A CA 1.879 53.889 52.037 -0.045 0.000 0.629 470 A CB -0.678 18.291 19.000 -0.052 0.000 0.826 470 A HN 0.434 nan 8.150 nan 0.000 0.447 471 R N -0.844 119.649 120.500 -0.013 0.000 2.091 471 R HA -0.127 4.211 4.340 -0.003 0.000 0.238 471 R C 2.408 178.698 176.300 -0.017 0.000 1.136 471 R CA 1.529 57.622 56.100 -0.012 0.000 0.959 471 R CB -0.221 30.078 30.300 -0.002 0.000 0.856 471 R HN 0.379 nan 8.270 nan 0.000 0.437 472 K N 0.660 121.051 120.400 -0.015 0.000 2.063 472 K HA -0.125 4.193 4.320 -0.003 0.000 0.208 472 K C 1.123 177.708 176.600 -0.025 0.000 1.048 472 K CA 1.399 57.676 56.287 -0.017 0.000 0.928 472 K CB -0.161 32.332 32.500 -0.012 0.000 0.713 472 K HN 0.155 nan 8.250 nan 0.000 0.442 473 N N -0.089 118.592 118.700 -0.033 0.000 2.461 473 N HA -0.016 4.723 4.740 -0.003 0.000 0.188 473 N C 0.729 176.211 175.510 -0.045 0.000 1.134 473 N CA 0.961 53.986 53.050 -0.042 0.000 0.878 473 N CB 0.331 38.785 38.487 -0.054 0.000 0.972 473 N HN 0.431 nan 8.380 nan 0.000 0.456 474 G N 0.547 109.323 108.800 -0.040 0.000 2.153 474 G HA2 -0.265 3.694 3.960 -0.003 0.000 0.252 474 G HA3 -0.265 3.694 3.960 -0.003 0.000 0.252 474 G C 0.785 175.655 174.900 -0.050 0.000 0.994 474 G CA 0.291 45.365 45.100 -0.043 0.000 0.698 474 G HN 0.387 nan 8.290 nan 0.000 0.521 475 L N -1.643 119.548 121.223 -0.053 0.000 2.307 475 L HA 0.435 4.773 4.340 -0.003 0.000 0.211 475 L C 0.997 177.839 176.870 -0.047 0.000 1.099 475 L CA 0.426 55.229 54.840 -0.063 0.000 0.816 475 L CB 0.198 42.206 42.059 -0.086 0.000 0.952 475 L HN 0.281 nan 8.230 nan 0.000 0.455 476 L N -0.546 120.657 121.223 -0.032 0.000 2.406 476 L HA 0.344 4.682 4.340 -0.003 0.000 0.272 476 L C 0.447 177.313 176.870 -0.007 0.000 0.980 476 L CA -0.257 54.576 54.840 -0.012 0.000 0.831 476 L CB 1.701 43.757 42.059 -0.004 0.000 1.253 476 L HN -0.030 nan 8.230 nan 0.000 0.406 477 S N 0.000 115.700 115.700 0.000 0.000 2.498 477 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 477 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 477 S CB 0.000 63.208 63.200 0.013 0.000 0.593 477 S HN 0.000 nan 8.310 nan 0.000 0.517