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 3kci_1_A DATA FIRST_RESID 3953 DATA SEQUENCE TIYGWGHNHR GQLGGIEGAK VKVPTPCEAL ATLRPVQLIG GEQTLFAVTA DATA SEQUENCE DGKLYATGYG AGGRLGIGGT ESVSTPTLLE SIQHVFIKKV AVNSGGKHCL DATA SEQUENCE ALSSEGEVYS WGEAEDGKLG HGNRSPCDRP RVIESLRGIE VVDVAAGGAH DATA SEQUENCE SACVTAAGDL YTWGKGRYGR LGHSDSEDQL KPKLVEALQG HRVVDIACGS DATA SEQUENCE GDAQTLCLTD DDTVWSWGDG DYGKLGRGGS DGCKVPMKID SLTGLGVVKV DATA SEQUENCE ECGSQFSVAL TKSGAVYTWG KGDYHRLGHG SDDHVRRPRQ VQGLQGKKVI DATA SEQUENCE AIATGSLHCV CCTEDGEVYT WGDNDEGQLG DGTTNAIQRP RLVAALQGKK DATA SEQUENCE VNRVACGSAH TLAWST 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 3953 T HA 0.000 nan 4.350 nan 0.000 0.228 3953 T C 0.000 174.612 174.700 -0.146 0.000 1.109 3953 T CA 0.000 62.004 62.100 -0.159 0.000 1.349 3953 T CB 0.000 68.710 68.868 -0.264 0.000 0.612 3954 I N 2.792 123.218 120.570 -0.239 0.000 2.418 3954 I HA 0.434 4.603 4.170 -0.000 0.000 0.287 3954 I C -1.029 174.989 176.117 -0.165 0.000 1.008 3954 I CA -0.915 60.308 61.300 -0.128 0.000 1.104 3954 I CB 1.414 39.256 38.000 -0.262 0.000 1.264 3954 I HN 0.609 nan 8.210 nan 0.000 0.438 3955 Y N 4.041 124.485 120.300 0.240 0.000 2.313 3955 Y HA 0.620 5.170 4.550 -0.000 0.000 0.332 3955 Y C 0.863 176.998 175.900 0.391 0.000 1.071 3955 Y CA -0.346 57.937 58.100 0.304 0.000 1.169 3955 Y CB 1.670 40.346 38.460 0.359 0.000 1.192 3955 Y HN 0.551 nan 8.280 nan 0.000 0.487 3956 G N 2.174 111.270 108.800 0.493 0.000 2.563 3956 G HA2 0.648 4.608 3.960 -0.000 0.000 0.302 3956 G HA3 0.648 4.608 3.960 -0.000 0.000 0.302 3956 G C -1.924 173.308 174.900 0.552 0.000 1.301 3956 G CA -0.873 44.444 45.100 0.361 0.000 0.965 3956 G HN 0.814 nan 8.290 nan 0.000 0.480 3957 W N -0.216 121.159 121.300 0.125 0.000 2.895 3957 W HA 0.781 5.440 4.660 -0.001 0.000 0.377 3957 W C 0.431 177.010 176.519 0.101 0.000 1.191 3957 W CA -0.635 56.766 57.345 0.094 0.000 1.179 3957 W CB 0.529 30.033 29.460 0.074 0.000 1.469 3957 W HN 1.943 nan 8.180 nan 0.000 0.577 3958 G N -0.298 108.672 108.800 0.284 0.000 2.482 3958 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.214 3958 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.214 3958 G C -1.065 173.931 174.900 0.160 0.000 1.271 3958 G CA -0.329 44.854 45.100 0.138 0.000 0.944 3958 G HN 1.256 nan 8.290 nan 0.000 0.568 3959 H N 0.978 120.059 119.070 0.018 0.000 2.886 3959 H HA 0.385 4.941 4.556 0.000 0.000 0.329 3959 H C 0.905 176.210 175.328 -0.038 0.000 1.044 3959 H CA 0.689 56.723 56.048 -0.022 0.000 1.456 3959 H CB 0.560 30.291 29.762 -0.051 0.000 1.464 3959 H HN 0.500 nan 8.280 nan 0.000 0.573 3960 N N 1.693 120.431 118.700 0.063 0.000 2.217 3960 N HA -0.098 4.641 4.740 -0.000 0.000 0.239 3960 N C 0.752 176.236 175.510 -0.044 0.000 1.330 3960 N CA -0.265 52.763 53.050 -0.036 0.000 0.838 3960 N CB 0.106 38.603 38.487 0.016 0.000 1.287 3960 N HN 0.667 nan 8.380 nan 0.000 0.498 3961 H N -0.281 118.584 119.070 -0.341 0.000 2.524 3961 H HA 0.215 4.771 4.556 0.000 0.000 0.282 3961 H C 0.347 175.534 175.328 -0.234 0.000 1.016 3961 H CA 0.859 56.750 56.048 -0.263 0.000 1.270 3961 H CB 0.125 29.712 29.762 -0.291 0.000 1.394 3961 H HN 0.170 nan 8.280 nan 0.000 0.568 3962 R N -0.091 120.087 120.500 -0.536 0.000 2.629 3962 R HA 0.248 4.588 4.340 -0.000 0.000 0.386 3962 R C 0.422 176.581 176.300 -0.236 0.000 1.071 3962 R CA 0.223 56.048 56.100 -0.459 0.000 1.104 3962 R CB 0.883 30.803 30.300 -0.633 0.000 1.370 3962 R HN 0.480 nan 8.270 nan 0.000 0.574 3963 G N 1.405 110.093 108.800 -0.187 0.000 2.136 3963 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.242 3963 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.242 3963 G C 0.685 175.488 174.900 -0.162 0.000 0.989 3963 G CA 0.238 45.254 45.100 -0.139 0.000 0.682 3963 G HN 0.307 nan 8.290 nan 0.000 0.522 3964 Q N -0.448 119.216 119.800 -0.227 0.000 2.217 3964 Q HA 0.022 4.362 4.340 -0.000 0.000 0.209 3964 Q C 2.495 178.366 176.000 -0.216 0.000 0.988 3964 Q CA 1.786 57.395 55.803 -0.322 0.000 0.878 3964 Q CB -0.172 28.181 28.738 -0.641 0.000 0.909 3964 Q HN 0.716 nan 8.270 nan 0.000 0.424 3965 L N -1.784 119.354 121.223 -0.141 0.000 2.667 3965 L HA 0.295 4.635 4.340 -0.000 0.000 0.232 3965 L C 0.803 177.627 176.870 -0.077 0.000 1.138 3965 L CA 0.217 55.011 54.840 -0.077 0.000 0.921 3965 L CB 0.136 42.181 42.059 -0.023 0.000 1.180 3965 L HN 0.404 nan 8.230 nan 0.000 0.487 3966 G N 0.282 109.026 108.800 -0.093 0.000 2.137 3966 G HA2 -0.183 3.776 3.960 -0.000 0.000 0.237 3966 G HA3 -0.183 3.776 3.960 -0.000 0.000 0.237 3966 G C 0.730 175.587 174.900 -0.073 0.000 1.002 3966 G CA 0.200 45.247 45.100 -0.089 0.000 0.702 3966 G HN 0.619 nan 8.290 nan 0.000 0.515 3967 G N -1.145 107.619 108.800 -0.061 0.000 2.559 3967 G HA2 0.137 4.097 3.960 -0.000 0.000 0.202 3967 G HA3 0.137 4.097 3.960 -0.000 0.000 0.202 3967 G C 0.526 175.405 174.900 -0.035 0.000 0.992 3967 G CA 0.141 45.212 45.100 -0.048 0.000 0.764 3967 G HN 1.840 nan 8.290 nan 0.000 0.525 3968 I N -1.330 119.224 120.570 -0.026 0.000 2.886 3968 I HA 0.742 4.911 4.170 -0.000 0.000 0.299 3968 I C 0.219 176.335 176.117 -0.002 0.000 1.044 3968 I CA -0.893 60.402 61.300 -0.008 0.000 1.310 3968 I CB 1.072 39.078 38.000 0.009 0.000 1.441 3968 I HN -0.070 nan 8.210 nan 0.000 0.578 3969 E N 2.436 122.640 120.200 0.007 0.000 2.301 3969 E HA 0.506 4.856 4.350 -0.000 0.000 0.275 3969 E C -0.232 176.381 176.600 0.022 0.000 1.030 3969 E CA 0.214 56.619 56.400 0.009 0.000 0.852 3969 E CB 1.380 31.084 29.700 0.007 0.000 1.060 3969 E HN 1.031 nan 8.360 nan 0.000 0.401 3970 G N 2.066 110.880 108.800 0.023 0.000 3.187 3970 G HA2 0.017 3.977 3.960 -0.000 0.000 0.682 3970 G HA3 0.017 3.977 3.960 -0.000 0.000 0.682 3970 G C 0.328 175.259 174.900 0.052 0.000 1.266 3970 G CA -0.141 44.980 45.100 0.036 0.000 0.902 3970 G HN 0.570 nan 8.290 nan 0.000 0.589 3971 A N 1.700 124.559 122.820 0.064 0.000 1.972 3971 A HA 0.259 4.579 4.320 -0.000 0.000 0.219 3971 A C 1.301 178.983 177.584 0.163 0.000 1.169 3971 A CA 1.907 54.010 52.037 0.110 0.000 0.635 3971 A CB -0.010 19.060 19.000 0.117 0.000 0.810 3971 A HN 0.671 nan 8.150 nan 0.000 0.446 3972 K N -0.343 120.122 120.400 0.109 0.000 2.376 3972 K HA 0.551 4.870 4.320 -0.000 0.000 0.257 3972 K C -1.614 175.039 176.600 0.088 0.000 0.939 3972 K CA -0.483 55.866 56.287 0.102 0.000 0.809 3972 K CB 2.702 35.218 32.500 0.028 0.000 1.121 3972 K HN -0.061 nan 8.250 nan 0.000 0.425 3973 V N 4.488 124.473 119.914 0.119 0.000 2.294 3973 V HA 0.155 4.275 4.120 -0.000 0.000 0.272 3973 V C 0.452 176.644 176.094 0.162 0.000 1.027 3973 V CA -0.444 61.935 62.300 0.133 0.000 0.823 3973 V CB 0.828 32.748 31.823 0.163 0.000 1.030 3973 V HN 0.734 nan 8.190 nan 0.000 0.457 3974 K N 2.839 123.295 120.400 0.092 0.000 2.393 3974 K HA 0.197 4.517 4.320 -0.000 0.000 0.193 3974 K C 0.240 176.836 176.600 -0.006 0.000 1.026 3974 K CA 0.334 56.659 56.287 0.063 0.000 1.064 3974 K CB 0.835 33.346 32.500 0.018 0.000 0.833 3974 K HN 0.651 nan 8.250 nan 0.000 0.521 3975 V N -1.828 118.076 119.914 -0.016 0.000 2.876 3975 V HA 0.493 4.612 4.120 -0.000 0.000 0.312 3975 V C -3.077 172.945 176.094 -0.120 0.000 1.085 3975 V CA -3.394 58.815 62.300 -0.151 0.000 0.945 3975 V CB 1.941 33.697 31.823 -0.112 0.000 1.017 3975 V HN -0.195 nan 8.190 nan 0.000 0.428 3976 P HA 0.295 nan 4.420 nan 0.000 0.263 3976 P C -0.406 177.013 177.300 0.199 0.000 1.195 3976 P CA 0.710 63.739 63.100 -0.119 0.000 0.762 3976 P CB 0.321 31.696 31.700 -0.543 0.000 0.799 3977 T N 5.244 120.019 114.554 0.367 0.000 2.886 3977 T HA 0.425 4.774 4.350 -0.000 0.000 0.292 3977 T C -2.662 172.155 174.700 0.195 0.000 1.012 3977 T CA -1.856 60.404 62.100 0.265 0.000 0.982 3977 T CB 1.346 70.313 68.868 0.165 0.000 1.018 3977 T HN 0.081 nan 8.240 nan 0.000 0.451 3978 P HA 0.173 nan 4.420 nan 0.000 0.264 3978 P C -0.779 176.471 177.300 -0.082 0.000 1.193 3978 P CA -0.274 62.725 63.100 -0.168 0.000 0.763 3978 P CB 0.073 31.675 31.700 -0.164 0.000 0.810 3979 C N 3.207 122.440 119.300 -0.112 0.000 2.242 3979 C HA 0.362 4.822 4.460 -0.000 0.000 0.317 3979 C C 1.889 176.806 174.990 -0.122 0.000 1.087 3979 C CA 0.037 59.002 59.018 -0.088 0.000 1.535 3979 C CB -0.573 27.121 27.740 -0.076 0.000 1.893 3979 C HN 0.720 nan 8.230 nan 0.000 0.426 3980 E N 1.714 121.853 120.200 -0.102 0.000 2.077 3980 E HA -0.121 4.229 4.350 -0.000 0.000 0.193 3980 E C 2.140 178.669 176.600 -0.117 0.000 0.989 3980 E CA 1.581 57.918 56.400 -0.105 0.000 0.800 3980 E CB -0.296 29.357 29.700 -0.079 0.000 0.746 3980 E HN 0.899 nan 8.360 nan 0.000 0.452 3981 A N 0.220 122.972 122.820 -0.113 0.000 1.930 3981 A HA 0.084 4.403 4.320 -0.000 0.000 0.217 3981 A C 2.509 179.987 177.584 -0.178 0.000 1.175 3981 A CA 1.424 53.383 52.037 -0.129 0.000 0.627 3981 A CB -0.328 18.608 19.000 -0.106 0.000 0.815 3981 A HN 0.455 nan 8.150 nan 0.000 0.443 3982 L N -0.862 120.251 121.223 -0.183 0.000 2.056 3982 L HA -0.155 4.185 4.340 -0.000 0.000 0.207 3982 L C 3.098 179.815 176.870 -0.255 0.000 1.078 3982 L CA 0.994 55.694 54.840 -0.234 0.000 0.749 3982 L CB -0.554 41.365 42.059 -0.234 0.000 0.901 3982 L HN 0.418 nan 8.230 nan 0.000 0.433 3983 A N 0.277 122.966 122.820 -0.219 0.000 1.940 3983 A HA -0.244 4.076 4.320 -0.000 0.000 0.219 3983 A C 2.415 179.901 177.584 -0.164 0.000 1.176 3983 A CA 2.303 54.223 52.037 -0.194 0.000 0.631 3983 A CB -1.052 17.854 19.000 -0.156 0.000 0.814 3983 A HN 0.552 nan 8.150 nan 0.000 0.446 3984 T N -1.514 112.944 114.554 -0.161 0.000 2.881 3984 T HA -0.038 4.312 4.350 -0.000 0.000 0.270 3984 T C 1.604 176.200 174.700 -0.173 0.000 1.068 3984 T CA 1.392 63.407 62.100 -0.142 0.000 1.131 3984 T CB -0.552 68.236 68.868 -0.133 0.000 0.871 3984 T HN 0.354 nan 8.240 nan 0.000 0.479 3985 L N -0.189 120.889 121.223 -0.241 0.000 2.478 3985 L HA 0.254 4.594 4.340 -0.000 0.000 0.223 3985 L C 1.051 177.810 176.870 -0.186 0.000 1.140 3985 L CA 0.031 54.697 54.840 -0.290 0.000 0.842 3985 L CB -0.637 41.158 42.059 -0.439 0.000 0.953 3985 L HN 0.202 nan 8.230 nan 0.000 0.452 3986 R N -0.392 120.018 120.500 -0.151 0.000 3.127 3986 R HA -0.136 4.204 4.340 -0.000 0.000 0.247 3986 R C -2.248 174.009 176.300 -0.071 0.000 0.896 3986 R CA -0.295 55.753 56.100 -0.087 0.000 0.624 3986 R CB -1.715 28.562 30.300 -0.038 0.000 1.154 3986 R HN 0.278 nan 8.270 nan 0.000 0.474 3987 P HA -0.010 nan 4.420 nan 0.000 0.271 3987 P C 0.963 178.294 177.300 0.052 0.000 1.216 3987 P CA 0.032 63.080 63.100 -0.087 0.000 0.776 3987 P CB 1.059 32.633 31.700 -0.210 0.000 0.881 3988 V N -0.521 119.447 119.914 0.090 0.000 3.235 3988 V HA 0.114 4.234 4.120 -0.000 0.000 0.259 3988 V C 0.765 176.990 176.094 0.218 0.000 1.133 3988 V CA 0.916 63.316 62.300 0.166 0.000 1.128 3988 V CB -0.755 31.147 31.823 0.132 0.000 0.757 3988 V HN 0.584 nan 8.190 nan 0.000 0.469 3989 Q N 0.090 119.996 119.800 0.176 0.000 2.340 3989 Q HA 0.651 4.991 4.340 -0.000 0.000 0.276 3989 Q C -2.072 174.007 176.000 0.131 0.000 1.048 3989 Q CA -0.684 55.246 55.803 0.211 0.000 0.832 3989 Q CB 2.736 31.565 28.738 0.152 0.000 1.373 3989 Q HN 0.512 nan 8.270 nan 0.000 0.409 3990 L N 4.345 125.673 121.223 0.174 0.000 2.408 3990 L HA 0.733 5.073 4.340 -0.000 0.000 0.268 3990 L C -0.816 176.145 176.870 0.152 0.000 0.986 3990 L CA -0.828 54.047 54.840 0.058 0.000 0.820 3990 L CB 2.326 44.262 42.059 -0.204 0.000 1.303 3990 L HN 0.662 nan 8.230 nan 0.000 0.411 3991 I N 1.100 121.757 120.570 0.144 0.000 2.743 3991 I HA 0.646 4.816 4.170 -0.000 0.000 0.292 3991 I C -0.855 175.380 176.117 0.198 0.000 1.343 3991 I CA -0.147 61.234 61.300 0.134 0.000 1.038 3991 I CB 2.193 40.254 38.000 0.103 0.000 1.311 3991 I HN 0.630 nan 8.210 nan 0.000 0.426 3992 G N 3.963 112.826 108.800 0.106 0.000 2.453 3992 G HA2 0.715 4.675 3.960 -0.000 0.000 0.323 3992 G HA3 0.715 4.675 3.960 -0.000 0.000 0.323 3992 G C -0.486 174.496 174.900 0.137 0.000 1.198 3992 G CA -0.303 44.888 45.100 0.151 0.000 0.959 3992 G HN 0.863 nan 8.290 nan 0.000 0.482 3993 G N -0.618 108.336 108.800 0.256 0.000 3.008 3993 G HA2 0.469 4.429 3.960 -0.000 0.000 0.181 3993 G HA3 0.469 4.429 3.960 -0.000 0.000 0.181 3993 G C -0.541 174.484 174.900 0.207 0.000 1.309 3993 G CA -0.457 44.757 45.100 0.190 0.000 1.009 3993 G HN 0.594 nan 8.290 nan 0.000 0.584 3994 E N 0.404 120.722 120.200 0.196 0.000 2.161 3994 E HA 0.203 4.553 4.350 -0.000 0.000 0.263 3994 E C 0.186 176.949 176.600 0.270 0.000 1.185 3994 E CA 0.272 56.802 56.400 0.218 0.000 0.938 3994 E CB -0.608 29.206 29.700 0.191 0.000 1.023 3994 E HN 0.439 nan 8.360 nan 0.000 0.433 3995 Q N 1.563 121.541 119.800 0.297 0.000 2.494 3995 Q HA -0.226 4.114 4.340 -0.000 0.000 0.266 3995 Q C -0.522 175.516 176.000 0.063 0.000 1.053 3995 Q CA 1.196 57.091 55.803 0.154 0.000 1.029 3995 Q CB -2.421 26.379 28.738 0.102 0.000 1.423 3995 Q HN 0.711 nan 8.270 nan 0.000 0.516 3996 T N -2.581 112.059 114.554 0.143 0.000 2.883 3996 T HA 0.816 5.166 4.350 -0.000 0.000 0.296 3996 T C -1.054 173.645 174.700 -0.002 0.000 1.117 3996 T CA -1.068 61.016 62.100 -0.028 0.000 1.006 3996 T CB 2.464 71.318 68.868 -0.023 0.000 1.191 3996 T HN 0.165 nan 8.240 nan 0.000 0.508 3997 L N 1.114 122.136 121.223 -0.335 0.000 2.464 3997 L HA 0.792 5.132 4.340 -0.000 0.000 0.266 3997 L C -2.088 174.460 176.870 -0.537 0.000 0.965 3997 L CA -0.831 53.876 54.840 -0.223 0.000 0.833 3997 L CB 1.633 43.652 42.059 -0.067 0.000 1.296 3997 L HN 0.813 nan 8.230 nan 0.000 0.405 3998 F N 3.450 123.449 119.950 0.080 0.000 2.508 3998 F HA 0.858 5.385 4.527 -0.000 0.000 0.325 3998 F C 0.326 176.158 175.800 0.054 0.000 1.090 3998 F CA -0.524 57.532 58.000 0.095 0.000 0.945 3998 F CB 2.150 41.233 39.000 0.138 0.000 1.156 3998 F HN 0.599 nan 8.300 nan 0.000 0.463 3999 A N 2.214 125.168 122.820 0.223 0.000 2.355 3999 A HA 0.830 5.149 4.320 -0.000 0.000 0.317 3999 A C -1.447 176.227 177.584 0.150 0.000 1.094 3999 A CA -0.723 51.379 52.037 0.110 0.000 0.764 3999 A CB 1.269 20.265 19.000 -0.007 0.000 1.230 3999 A HN 0.539 nan 8.150 nan 0.000 0.448 4000 V N 2.502 122.470 119.914 0.090 0.000 2.417 4000 V HA 0.576 4.695 4.120 -0.000 0.000 0.291 4000 V C 0.725 176.830 176.094 0.020 0.000 1.024 4000 V CA -0.114 62.222 62.300 0.060 0.000 0.861 4000 V CB 1.624 33.478 31.823 0.052 0.000 0.985 4000 V HN 1.106 nan 8.190 nan 0.000 0.436 4001 T N 1.913 116.463 114.554 -0.007 0.000 2.902 4001 T HA 0.579 4.929 4.350 -0.000 0.000 0.280 4001 T C 1.320 175.983 174.700 -0.063 0.000 0.992 4001 T CA 0.076 62.158 62.100 -0.030 0.000 1.015 4001 T CB 1.763 70.629 68.868 -0.003 0.000 1.044 4001 T HN 0.757 nan 8.240 nan 0.000 0.520 4002 A N 1.023 123.839 122.820 -0.007 0.000 2.019 4002 A HA -0.041 4.279 4.320 -0.000 0.000 0.219 4002 A C 1.751 179.373 177.584 0.064 0.000 1.164 4002 A CA 1.535 53.606 52.037 0.057 0.000 0.644 4002 A CB -0.813 18.235 19.000 0.080 0.000 0.805 4002 A HN 0.960 nan 8.150 nan 0.000 0.449 4003 D N -2.042 118.333 120.400 -0.042 0.000 2.358 4003 D HA 0.289 4.929 4.640 -0.000 0.000 0.224 4003 D C 0.984 176.957 176.300 -0.545 0.000 1.123 4003 D CA 0.590 54.561 54.000 -0.048 0.000 0.833 4003 D CB -0.658 40.163 40.800 0.036 0.000 0.946 4003 D HN 0.734 nan 8.370 nan 0.000 0.505 4004 G N 0.631 108.872 108.800 -0.932 0.000 2.137 4004 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.237 4004 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.237 4004 G C 0.054 174.620 174.900 -0.556 0.000 1.002 4004 G CA -0.158 44.151 45.100 -1.319 0.000 0.702 4004 G HN 0.300 nan 8.290 nan 0.000 0.515 4005 K N -0.193 120.030 120.400 -0.296 0.000 2.098 4005 K HA 0.723 5.043 4.320 -0.000 0.000 0.261 4005 K C 0.424 176.971 176.600 -0.088 0.000 0.987 4005 K CA -0.568 55.617 56.287 -0.169 0.000 0.916 4005 K CB 1.532 34.015 32.500 -0.028 0.000 1.039 4005 K HN 0.246 nan 8.250 nan 0.000 0.455 4006 L N 2.622 123.735 121.223 -0.182 0.000 2.362 4006 L HA 0.436 4.775 4.340 -0.000 0.000 0.275 4006 L C -1.008 175.744 176.870 -0.197 0.000 0.998 4006 L CA -0.905 53.890 54.840 -0.075 0.000 0.820 4006 L CB 1.031 43.019 42.059 -0.117 0.000 1.270 4006 L HN 0.514 nan 8.230 nan 0.000 0.415 4007 Y N 1.395 121.694 120.300 -0.002 0.000 2.485 4007 Y HA 0.746 5.296 4.550 -0.001 0.000 0.345 4007 Y C 0.152 176.069 175.900 0.028 0.000 0.998 4007 Y CA -0.776 57.313 58.100 -0.018 0.000 1.059 4007 Y CB 2.361 40.788 38.460 -0.055 0.000 1.234 4007 Y HN 0.579 nan 8.280 nan 0.000 0.461 4008 A N 1.266 124.142 122.820 0.094 0.000 2.435 4008 A HA 0.828 5.148 4.320 -0.000 0.000 0.304 4008 A C -0.946 176.554 177.584 -0.140 0.000 1.064 4008 A CA -0.683 51.291 52.037 -0.104 0.000 0.727 4008 A CB 2.037 21.020 19.000 -0.028 0.000 1.284 4008 A HN 0.583 nan 8.150 nan 0.000 0.415 4009 T N -0.395 114.001 114.554 -0.263 0.000 2.894 4009 T HA 0.753 5.103 4.350 -0.000 0.000 0.309 4009 T C 0.114 174.690 174.700 -0.206 0.000 1.208 4009 T CA 1.120 63.113 62.100 -0.179 0.000 1.016 4009 T CB 1.228 70.016 68.868 -0.133 0.000 1.192 4009 T HN 2.750 nan 8.240 nan 0.000 0.491 4010 G N 1.927 110.645 108.800 -0.137 0.000 2.384 4010 G HA2 -0.022 3.938 3.960 -0.000 0.000 0.200 4010 G HA3 -0.022 3.938 3.960 -0.000 0.000 0.200 4010 G C -1.434 173.457 174.900 -0.014 0.000 1.205 4010 G CA -0.309 44.723 45.100 -0.113 0.000 1.116 4010 G HN 0.996 nan 8.290 nan 0.000 0.547 4011 Y N 2.741 122.958 120.300 -0.139 0.000 2.442 4011 Y HA 0.480 5.028 4.550 -0.002 0.000 0.330 4011 Y C 1.502 177.385 175.900 -0.029 0.000 1.129 4011 Y CA 0.610 58.651 58.100 -0.097 0.000 1.365 4011 Y CB 1.223 39.633 38.460 -0.084 0.000 1.233 4011 Y HN 0.950 nan 8.280 nan 0.000 0.529 4012 G N 4.623 113.309 108.800 -0.189 0.000 3.126 4012 G HA2 0.280 4.240 3.960 -0.000 0.000 0.224 4012 G HA3 0.280 4.240 3.960 -0.000 0.000 0.224 4012 G C 0.370 175.076 174.900 -0.322 0.000 1.142 4012 G CA 0.226 45.212 45.100 -0.189 0.000 0.759 4012 G HN 0.919 nan 8.290 nan 0.000 0.550 4013 A N 0.004 122.369 122.820 -0.757 0.000 2.565 4013 A HA 0.447 4.767 4.320 -0.000 0.000 0.237 4013 A C 1.791 179.221 177.584 -0.256 0.000 1.053 4013 A CA 1.099 52.806 52.037 -0.550 0.000 0.755 4013 A CB -0.351 18.172 19.000 -0.796 0.000 0.980 4013 A HN 1.673 nan 8.150 nan 0.000 0.506 4014 G N 0.993 109.724 108.800 -0.115 0.000 2.184 4014 G HA2 0.135 4.095 3.960 -0.000 0.000 0.264 4014 G HA3 0.135 4.095 3.960 -0.000 0.000 0.264 4014 G C 1.684 176.601 174.900 0.028 0.000 0.975 4014 G CA 1.006 46.090 45.100 -0.027 0.000 0.642 4014 G HN 2.893 nan 8.290 nan 0.000 0.536 4015 G N -0.174 108.640 108.800 0.025 0.000 2.143 4015 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.248 4015 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.248 4015 G C 1.165 176.200 174.900 0.225 0.000 0.991 4015 G CA 1.403 46.563 45.100 0.099 0.000 0.689 4015 G HN 1.838 nan 8.290 nan 0.000 0.522 4016 R N -0.289 120.323 120.500 0.187 0.000 2.193 4016 R HA 0.158 4.497 4.340 -0.000 0.000 0.229 4016 R C 2.163 178.814 176.300 0.585 0.000 1.110 4016 R CA 1.534 57.816 56.100 0.304 0.000 0.988 4016 R CB -0.357 30.051 30.300 0.181 0.000 0.871 4016 R HN 0.468 nan 8.270 nan 0.000 0.458 4017 L N 0.201 121.678 121.223 0.423 0.000 2.240 4017 L HA 0.168 4.508 4.340 -0.000 0.000 0.211 4017 L C 1.555 178.653 176.870 0.380 0.000 1.106 4017 L CA 0.924 56.032 54.840 0.447 0.000 0.793 4017 L CB -0.287 41.848 42.059 0.127 0.000 0.927 4017 L HN 0.646 nan 8.230 nan 0.000 0.446 4018 G N 0.863 109.713 108.800 0.084 0.000 2.159 4018 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.256 4018 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.256 4018 G C 0.879 175.548 174.900 -0.386 0.000 0.977 4018 G CA 0.578 45.340 45.100 -0.563 0.000 0.652 4018 G HN 0.551 nan 8.290 nan 0.000 0.531 4019 I N -1.750 118.714 120.570 -0.177 0.000 3.419 4019 I HA 0.531 4.701 4.170 -0.000 0.000 0.286 4019 I C 1.079 177.127 176.117 -0.115 0.000 1.268 4019 I CA 0.567 61.774 61.300 -0.156 0.000 1.414 4019 I CB 0.187 38.124 38.000 -0.105 0.000 1.074 4019 I HN 1.374 nan 8.210 nan 0.000 0.457 4020 G N 0.518 109.268 108.800 -0.084 0.000 3.055 4020 G HA2 0.392 4.352 3.960 -0.000 0.000 0.685 4020 G HA3 0.392 4.352 3.960 -0.000 0.000 0.685 4020 G C -0.035 174.846 174.900 -0.030 0.000 1.212 4020 G CA -0.522 44.546 45.100 -0.053 0.000 0.822 4020 G HN 1.210 nan 8.290 nan 0.000 0.610 4021 G N 0.504 109.295 108.800 -0.016 0.000 2.645 4021 G HA2 0.322 4.282 3.960 -0.000 0.000 0.239 4021 G HA3 0.322 4.282 3.960 -0.000 0.000 0.239 4021 G C 0.931 175.824 174.900 -0.010 0.000 1.331 4021 G CA 1.205 46.298 45.100 -0.012 0.000 0.890 4021 G HN 2.631 nan 8.290 nan 0.000 0.572 4022 T N -2.563 111.978 114.554 -0.021 0.000 3.170 4022 T HA 0.443 4.792 4.350 -0.000 0.000 0.288 4022 T C 0.291 174.961 174.700 -0.050 0.000 0.992 4022 T CA 0.566 62.642 62.100 -0.041 0.000 0.909 4022 T CB 0.539 69.379 68.868 -0.046 0.000 1.133 4022 T HN 0.591 nan 8.240 nan 0.000 0.530 4023 E N 2.306 122.487 120.200 -0.032 0.000 2.392 4023 E HA 0.346 4.695 4.350 -0.000 0.000 0.264 4023 E C -0.159 176.425 176.600 -0.027 0.000 1.024 4023 E CA 0.032 56.417 56.400 -0.024 0.000 0.903 4023 E CB 1.172 30.860 29.700 -0.020 0.000 0.963 4023 E HN 0.287 nan 8.360 nan 0.000 0.432 4024 S N 0.744 116.438 115.700 -0.009 0.000 2.601 4024 S HA 0.370 4.840 4.470 -0.000 0.000 0.271 4024 S C 0.123 174.709 174.600 -0.023 0.000 1.305 4024 S CA -0.812 57.388 58.200 -0.001 0.000 1.022 4024 S CB 1.059 64.286 63.200 0.045 0.000 0.940 4024 S HN 0.400 nan 8.310 nan 0.000 0.525 4025 V N -0.179 119.712 119.914 -0.037 0.000 3.001 4025 V HA 0.740 4.860 4.120 -0.000 0.000 0.314 4025 V C -0.010 176.047 176.094 -0.062 0.000 1.099 4025 V CA -0.695 61.578 62.300 -0.046 0.000 0.989 4025 V CB 2.056 33.853 31.823 -0.043 0.000 1.040 4025 V HN 0.711 nan 8.190 nan 0.000 0.434 4026 S N 0.732 116.397 115.700 -0.058 0.000 2.650 4026 S HA 0.372 4.842 4.470 -0.000 0.000 0.240 4026 S C 0.330 174.894 174.600 -0.060 0.000 1.007 4026 S CA 0.322 58.483 58.200 -0.066 0.000 0.984 4026 S CB 0.122 63.287 63.200 -0.059 0.000 0.910 4026 S HN 1.056 nan 8.310 nan 0.000 0.509 4027 T N 2.783 117.305 114.554 -0.052 0.000 2.900 4027 T HA 0.466 4.816 4.350 -0.000 0.000 0.303 4027 T C -3.221 171.459 174.700 -0.032 0.000 1.142 4027 T CA -2.130 59.942 62.100 -0.047 0.000 1.007 4027 T CB 1.360 70.207 68.868 -0.035 0.000 1.156 4027 T HN -0.254 nan 8.240 nan 0.000 0.490 4028 P HA 0.276 nan 4.420 nan 0.000 0.267 4028 P C -1.036 176.365 177.300 0.168 0.000 1.209 4028 P CA 0.066 63.182 63.100 0.028 0.000 0.763 4028 P CB 0.338 31.996 31.700 -0.070 0.000 0.816 4029 T N 4.453 119.101 114.554 0.157 0.000 2.809 4029 T HA 0.308 4.657 4.350 -0.000 0.000 0.284 4029 T C -0.181 174.476 174.700 -0.073 0.000 0.992 4029 T CA -0.562 61.580 62.100 0.071 0.000 0.957 4029 T CB 0.576 69.437 68.868 -0.012 0.000 0.942 4029 T HN 0.152 nan 8.240 nan 0.000 0.439 4030 L N 4.225 125.285 121.223 -0.271 0.000 2.499 4030 L HA 0.244 4.584 4.340 -0.000 0.000 0.273 4030 L C -0.498 176.127 176.870 -0.409 0.000 1.195 4030 L CA -0.059 54.363 54.840 -0.697 0.000 0.882 4030 L CB 0.003 41.703 42.059 -0.598 0.000 1.133 4030 L HN 0.507 nan 8.230 nan 0.000 0.483 4031 L N 5.524 126.488 121.223 -0.431 0.000 2.404 4031 L HA 0.113 4.453 4.340 -0.000 0.000 0.277 4031 L C 1.437 178.121 176.870 -0.310 0.000 1.184 4031 L CA 0.499 55.129 54.840 -0.351 0.000 1.013 4031 L CB -0.034 41.773 42.059 -0.420 0.000 1.318 4031 L HN 0.769 nan 8.230 nan 0.000 0.435 4032 E N -0.753 119.305 120.200 -0.236 0.000 2.110 4032 E HA -0.196 4.153 4.350 -0.000 0.000 0.193 4032 E C 2.120 178.646 176.600 -0.123 0.000 0.988 4032 E CA 1.130 57.426 56.400 -0.173 0.000 0.804 4032 E CB -0.259 29.366 29.700 -0.126 0.000 0.745 4032 E HN 0.895 nan 8.360 nan 0.000 0.458 4033 S N -0.236 115.390 115.700 -0.124 0.000 2.507 4033 S HA 0.032 4.502 4.470 -0.000 0.000 0.235 4033 S C 1.615 176.212 174.600 -0.005 0.000 0.988 4033 S CA 0.945 59.115 58.200 -0.051 0.000 0.944 4033 S CB -0.176 62.986 63.200 -0.064 0.000 0.762 4033 S HN 0.482 nan 8.310 nan 0.000 0.526 4034 I N 1.020 121.488 120.570 -0.169 0.000 4.147 4034 I HA 0.120 4.290 4.170 -0.000 0.000 0.329 4034 I C 1.975 177.831 176.117 -0.434 0.000 1.424 4034 I CA -0.080 60.991 61.300 -0.381 0.000 1.127 4034 I CB 0.077 37.811 38.000 -0.444 0.000 1.128 4034 I HN 0.395 nan 8.210 nan 0.000 0.417 4035 Q N 0.720 120.386 119.800 -0.224 0.000 2.364 4035 Q HA -0.222 4.118 4.340 -0.000 0.000 0.209 4035 Q C 1.452 177.377 176.000 -0.125 0.000 0.977 4035 Q CA 1.483 57.176 55.803 -0.183 0.000 0.885 4035 Q CB -0.541 28.122 28.738 -0.125 0.000 0.941 4035 Q HN 0.690 nan 8.270 nan 0.000 0.464 4036 H N -0.539 118.482 119.070 -0.083 0.000 2.556 4036 H HA 0.219 4.775 4.556 -0.001 0.000 0.268 4036 H C -0.094 175.222 175.328 -0.019 0.000 0.996 4036 H CA 0.140 56.165 56.048 -0.037 0.000 1.157 4036 H CB -0.099 29.650 29.762 -0.022 0.000 1.355 4036 H HN 0.062 nan 8.280 nan 0.000 0.597 4037 V N 1.787 121.427 119.914 -0.458 0.000 2.483 4037 V HA 0.144 4.264 4.120 -0.000 0.000 0.295 4037 V C -0.501 175.511 176.094 -0.136 0.000 1.035 4037 V CA -0.910 61.206 62.300 -0.306 0.000 0.896 4037 V CB 1.762 33.245 31.823 -0.567 0.000 0.986 4037 V HN 0.192 nan 8.190 nan 0.000 0.447 4038 F N 5.830 125.714 119.950 -0.111 0.000 2.404 4038 F HA 0.462 4.989 4.527 0.000 0.000 0.359 4038 F C 0.069 175.834 175.800 -0.059 0.000 1.134 4038 F CA -0.423 57.539 58.000 -0.063 0.000 1.160 4038 F CB 0.298 39.288 39.000 -0.017 0.000 1.186 4038 F HN 0.254 nan 8.300 nan 0.000 0.526 4039 I N 7.466 127.920 120.570 -0.192 0.000 2.365 4039 I HA 0.118 4.288 4.170 -0.000 0.000 0.291 4039 I C 0.772 176.888 176.117 -0.002 0.000 1.004 4039 I CA -0.241 61.024 61.300 -0.059 0.000 1.311 4039 I CB 1.721 39.649 38.000 -0.120 0.000 1.401 4039 I HN 0.677 nan 8.210 nan 0.000 0.491 4040 K N 4.579 125.081 120.400 0.169 0.000 2.360 4040 K HA 0.244 4.564 4.320 -0.000 0.000 0.196 4040 K C 0.366 177.041 176.600 0.125 0.000 1.049 4040 K CA -0.048 56.359 56.287 0.200 0.000 1.049 4040 K CB 1.100 33.763 32.500 0.271 0.000 0.881 4040 K HN 0.477 nan 8.250 nan 0.000 0.542 4041 K N 0.820 121.280 120.400 0.099 0.000 2.572 4041 K HA 0.270 4.590 4.320 -0.000 0.000 0.263 4041 K C -1.910 174.727 176.600 0.062 0.000 0.932 4041 K CA -0.702 55.632 56.287 0.079 0.000 0.838 4041 K CB 2.543 35.088 32.500 0.074 0.000 1.366 4041 K HN -0.067 nan 8.250 nan 0.000 0.425 4042 V N 2.100 122.036 119.914 0.038 0.000 2.581 4042 V HA 0.780 4.900 4.120 -0.000 0.000 0.303 4042 V C -0.568 175.470 176.094 -0.094 0.000 1.041 4042 V CA -0.704 61.581 62.300 -0.025 0.000 0.907 4042 V CB 1.535 33.349 31.823 -0.014 0.000 0.994 4042 V HN 0.881 nan 8.190 nan 0.000 0.442 4043 A N 3.951 126.655 122.820 -0.193 0.000 2.318 4043 A HA 0.879 5.199 4.320 -0.000 0.000 0.317 4043 A C -0.996 176.348 177.584 -0.399 0.000 1.159 4043 A CA -0.603 51.289 52.037 -0.242 0.000 0.799 4043 A CB 1.656 20.525 19.000 -0.218 0.000 1.194 4043 A HN 1.012 nan 8.150 nan 0.000 0.479 4044 V N 3.456 123.169 119.914 -0.334 0.000 2.969 4044 V HA 0.389 4.508 4.120 -0.000 0.000 0.304 4044 V C -0.897 175.047 176.094 -0.250 0.000 1.192 4044 V CA -0.943 61.131 62.300 -0.376 0.000 0.962 4044 V CB 2.099 33.724 31.823 -0.330 0.000 1.045 4044 V HN 1.031 nan 8.190 nan 0.000 0.428 4045 N N 3.244 121.792 118.700 -0.253 0.000 2.530 4045 N HA 0.179 4.919 4.740 -0.000 0.000 0.277 4045 N C 0.946 176.395 175.510 -0.103 0.000 1.168 4045 N CA 0.394 53.338 53.050 -0.177 0.000 0.979 4045 N CB 1.941 40.335 38.487 -0.154 0.000 1.141 4045 N HN 0.710 nan 8.380 nan 0.000 0.459 4046 S N 1.694 117.332 115.700 -0.103 0.000 2.419 4046 S HA -0.071 4.399 4.470 -0.000 0.000 0.233 4046 S C 1.367 175.964 174.600 -0.005 0.000 1.016 4046 S CA 1.146 59.305 58.200 -0.068 0.000 0.974 4046 S CB -0.073 63.059 63.200 -0.113 0.000 0.786 4046 S HN 0.777 nan 8.310 nan 0.000 0.492 4047 G N 0.590 109.386 108.800 -0.006 0.000 3.523 4047 G HA2 0.489 4.449 3.960 -0.000 0.000 0.270 4047 G HA3 0.489 4.449 3.960 -0.000 0.000 0.270 4047 G C 0.285 175.216 174.900 0.051 0.000 1.134 4047 G CA -0.060 45.065 45.100 0.041 0.000 0.825 4047 G HN 0.477 nan 8.290 nan 0.000 0.534 4048 G N -0.187 108.629 108.800 0.027 0.000 2.462 4048 G HA2 0.528 4.488 3.960 -0.000 0.000 0.319 4048 G HA3 0.528 4.488 3.960 -0.000 0.000 0.319 4048 G C 0.043 174.983 174.900 0.067 0.000 1.171 4048 G CA -0.679 44.436 45.100 0.026 0.000 0.920 4048 G HN 0.142 nan 8.290 nan 0.000 0.499 4049 K N -0.095 120.364 120.400 0.097 0.000 2.564 4049 K HA 0.204 4.524 4.320 -0.000 0.000 0.201 4049 K C -0.052 176.609 176.600 0.101 0.000 1.086 4049 K CA -0.394 55.958 56.287 0.108 0.000 1.062 4049 K CB 0.554 33.119 32.500 0.108 0.000 0.849 4049 K HN 0.724 nan 8.250 nan 0.000 0.529 4050 H N -2.316 116.665 119.070 -0.147 0.000 2.980 4050 H HA 0.562 5.118 4.556 -0.001 0.000 0.367 4050 H C -1.212 173.793 175.328 -0.538 0.000 1.206 4050 H CA -1.064 54.802 56.048 -0.303 0.000 1.126 4050 H CB 1.040 30.683 29.762 -0.199 0.000 1.838 4050 H HN -0.047 nan 8.280 nan 0.000 0.552 4051 C N 1.906 120.534 119.300 -1.120 0.000 2.667 4051 C HA 0.631 5.091 4.460 -0.000 0.000 0.323 4051 C C 0.118 174.543 174.990 -0.941 0.000 1.214 4051 C CA -0.773 57.450 59.018 -1.326 0.000 1.721 4051 C CB 1.455 27.942 27.740 -2.087 0.000 2.275 4051 C HN 0.645 nan 8.230 nan 0.000 0.491 4052 L N 2.028 122.889 121.223 -0.604 0.000 2.334 4052 L HA 0.816 5.156 4.340 -0.000 0.000 0.273 4052 L C 0.097 176.887 176.870 -0.134 0.000 1.013 4052 L CA -0.256 54.449 54.840 -0.225 0.000 0.816 4052 L CB 1.287 43.304 42.059 -0.069 0.000 1.278 4052 L HN 0.799 nan 8.230 nan 0.000 0.431 4053 A N 2.637 125.542 122.820 0.142 0.000 2.393 4053 A HA 0.734 5.054 4.320 -0.000 0.000 0.306 4053 A C -1.452 176.284 177.584 0.255 0.000 1.050 4053 A CA -0.451 51.715 52.037 0.215 0.000 0.724 4053 A CB 1.780 20.995 19.000 0.359 0.000 1.248 4053 A HN 0.528 nan 8.150 nan 0.000 0.424 4054 L N 2.806 124.137 121.223 0.180 0.000 2.287 4054 L HA 0.653 4.992 4.340 -0.000 0.000 0.287 4054 L C 0.562 177.547 176.870 0.191 0.000 1.022 4054 L CA 0.158 55.113 54.840 0.191 0.000 0.814 4054 L CB 1.447 43.587 42.059 0.135 0.000 1.217 4054 L HN 0.824 nan 8.230 nan 0.000 0.420 4055 S N 2.050 117.894 115.700 0.240 0.000 2.669 4055 S HA 0.303 4.773 4.470 -0.000 0.000 0.270 4055 S C 1.216 175.932 174.600 0.194 0.000 1.225 4055 S CA -0.015 58.314 58.200 0.215 0.000 0.991 4055 S CB 1.081 64.434 63.200 0.255 0.000 0.987 4055 S HN 0.810 nan 8.310 nan 0.000 0.552 4056 S N -0.169 115.655 115.700 0.207 0.000 2.469 4056 S HA -0.099 4.371 4.470 -0.000 0.000 0.238 4056 S C 1.022 175.657 174.600 0.059 0.000 0.998 4056 S CA 0.995 59.252 58.200 0.094 0.000 0.957 4056 S CB -0.730 62.440 63.200 -0.050 0.000 0.764 4056 S HN 0.824 nan 8.310 nan 0.000 0.514 4057 E N 0.829 121.084 120.200 0.091 0.000 2.489 4057 E HA 0.285 4.635 4.350 -0.000 0.000 0.193 4057 E C 0.982 177.622 176.600 0.066 0.000 1.057 4057 E CA 0.105 56.547 56.400 0.070 0.000 0.866 4057 E CB -0.129 29.619 29.700 0.081 0.000 0.916 4057 E HN 0.698 nan 8.360 nan 0.000 0.500 4058 G N 2.046 110.896 108.800 0.083 0.000 2.160 4058 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.244 4058 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.244 4058 G C -0.227 174.705 174.900 0.053 0.000 1.022 4058 G CA 0.133 45.274 45.100 0.067 0.000 0.741 4058 G HN 0.279 nan 8.290 nan 0.000 0.508 4059 E N -1.105 119.148 120.200 0.088 0.000 2.212 4059 E HA 0.628 4.977 4.350 -0.000 0.000 0.270 4059 E C -0.243 176.405 176.600 0.079 0.000 0.956 4059 E CA -0.980 55.437 56.400 0.029 0.000 0.825 4059 E CB 2.488 32.188 29.700 -0.000 0.000 1.167 4059 E HN 0.112 nan 8.360 nan 0.000 0.400 4060 V N 2.609 122.492 119.914 -0.053 0.000 2.459 4060 V HA 0.323 4.443 4.120 -0.000 0.000 0.295 4060 V C -1.103 174.937 176.094 -0.090 0.000 1.029 4060 V CA -0.733 61.595 62.300 0.047 0.000 0.874 4060 V CB 0.513 32.365 31.823 0.049 0.000 0.985 4060 V HN 0.566 nan 8.190 nan 0.000 0.438 4061 Y N 2.219 122.608 120.300 0.149 0.000 2.409 4061 Y HA 0.686 5.236 4.550 -0.001 0.000 0.339 4061 Y C 0.605 176.675 175.900 0.284 0.000 1.033 4061 Y CA -0.460 57.775 58.100 0.225 0.000 1.094 4061 Y CB 2.301 40.900 38.460 0.232 0.000 1.210 4061 Y HN 0.715 nan 8.280 nan 0.000 0.456 4062 S N 1.546 117.536 115.700 0.482 0.000 2.595 4062 S HA 0.836 5.306 4.470 -0.000 0.000 0.281 4062 S C -1.496 173.446 174.600 0.571 0.000 1.117 4062 S CA -0.783 57.639 58.200 0.370 0.000 0.873 4062 S CB 1.920 65.260 63.200 0.234 0.000 1.108 4062 S HN 0.843 nan 8.310 nan 0.000 0.477 4063 W N -0.380 121.028 121.300 0.180 0.000 2.989 4063 W HA 0.810 5.470 4.660 -0.001 0.000 0.344 4063 W C -0.043 176.562 176.519 0.143 0.000 1.233 4063 W CA -0.248 57.188 57.345 0.151 0.000 1.187 4063 W CB 0.216 29.735 29.460 0.098 0.000 1.443 4063 W HN 1.702 nan 8.180 nan 0.000 0.573 4064 G N 0.253 109.266 108.800 0.356 0.000 2.378 4064 G HA2 -0.076 3.883 3.960 -0.000 0.000 0.198 4064 G HA3 -0.076 3.883 3.960 -0.000 0.000 0.198 4064 G C -0.728 174.265 174.900 0.155 0.000 1.223 4064 G CA -0.527 44.709 45.100 0.225 0.000 1.088 4064 G HN 0.921 nan 8.290 nan 0.000 0.530 4065 E N 0.306 120.572 120.200 0.111 0.000 2.415 4065 E HA 0.394 4.744 4.350 -0.000 0.000 0.262 4065 E C 0.948 177.567 176.600 0.031 0.000 1.038 4065 E CA 0.547 56.986 56.400 0.066 0.000 0.921 4065 E CB 1.024 30.753 29.700 0.050 0.000 0.950 4065 E HN 1.110 nan 8.360 nan 0.000 0.438 4066 A N 3.211 126.048 122.820 0.027 0.000 2.508 4066 A HA 0.092 4.412 4.320 -0.000 0.000 0.250 4066 A C 0.048 177.632 177.584 -0.001 0.000 1.208 4066 A CA -0.271 51.779 52.037 0.021 0.000 0.960 4066 A CB 0.298 19.339 19.000 0.068 0.000 1.099 4066 A HN 0.559 nan 8.150 nan 0.000 0.542 4067 E N 1.682 121.877 120.200 -0.009 0.000 2.568 4067 E HA 0.102 4.452 4.350 -0.000 0.000 0.262 4067 E C 0.074 176.660 176.600 -0.024 0.000 0.961 4067 E CA 1.146 57.542 56.400 -0.008 0.000 0.945 4067 E CB 0.015 29.714 29.700 -0.001 0.000 0.924 4067 E HN 0.355 nan 8.360 nan 0.000 0.467 4068 D N 1.676 122.074 120.400 -0.004 0.000 2.946 4068 D HA -0.227 4.413 4.640 -0.000 0.000 0.202 4068 D C 0.802 177.115 176.300 0.022 0.000 1.068 4068 D CA 1.187 55.187 54.000 0.001 0.000 1.011 4068 D CB -1.320 39.474 40.800 -0.010 0.000 1.105 4068 D HN 0.852 nan 8.370 nan 0.000 0.425 4069 G N 0.897 109.714 108.800 0.028 0.000 2.136 4069 G HA2 -0.409 3.550 3.960 -0.000 0.000 0.242 4069 G HA3 -0.409 3.550 3.960 -0.000 0.000 0.242 4069 G C 0.970 175.947 174.900 0.127 0.000 0.989 4069 G CA 1.228 46.371 45.100 0.072 0.000 0.682 4069 G HN 0.631 nan 8.290 nan 0.000 0.522 4070 K N -0.012 120.385 120.400 -0.005 0.000 2.360 4070 K HA 0.148 4.467 4.320 -0.000 0.000 0.201 4070 K C 2.154 178.766 176.600 0.021 0.000 1.046 4070 K CA 1.276 57.484 56.287 -0.131 0.000 0.945 4070 K CB -0.168 32.000 32.500 -0.553 0.000 0.750 4070 K HN 0.455 nan 8.250 nan 0.000 0.464 4071 L N 0.430 121.690 121.223 0.061 0.000 2.313 4071 L HA 0.078 4.418 4.340 -0.000 0.000 0.214 4071 L C 1.327 178.137 176.870 -0.099 0.000 1.119 4071 L CA 0.824 55.720 54.840 0.093 0.000 0.809 4071 L CB -0.544 41.607 42.059 0.154 0.000 0.933 4071 L HN 0.633 nan 8.230 nan 0.000 0.449 4072 G N -0.535 108.232 108.800 -0.055 0.000 2.136 4072 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.242 4072 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.242 4072 G C 0.448 175.044 174.900 -0.507 0.000 0.989 4072 G CA 0.076 44.886 45.100 -0.483 0.000 0.682 4072 G HN 0.474 nan 8.290 nan 0.000 0.522 4073 H N -0.157 118.873 119.070 -0.066 0.000 2.529 4073 H HA 0.354 4.910 4.556 -0.000 0.000 0.277 4073 H C 2.075 177.370 175.328 -0.055 0.000 1.004 4073 H CA 0.682 56.690 56.048 -0.067 0.000 1.167 4073 H CB 0.370 30.120 29.762 -0.021 0.000 1.445 4073 H HN 1.380 nan 8.280 nan 0.000 0.554 4074 G N 1.650 110.459 108.800 0.015 0.000 2.141 4074 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.242 4074 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.242 4074 G C 0.084 175.002 174.900 0.029 0.000 0.982 4074 G CA 0.408 45.513 45.100 0.008 0.000 0.662 4074 G HN 0.637 nan 8.290 nan 0.000 0.527 4075 N N -2.448 116.283 118.700 0.053 0.000 3.364 4075 N HA 0.617 5.357 4.740 -0.000 0.000 0.294 4075 N C 0.009 175.554 175.510 0.058 0.000 1.562 4075 N CA -1.116 51.963 53.050 0.048 0.000 0.862 4075 N CB 0.219 38.733 38.487 0.044 0.000 1.691 4075 N HN 0.016 nan 8.380 nan 0.000 0.572 4076 R N -0.855 119.673 120.500 0.047 0.000 2.700 4076 R HA 0.369 4.709 4.340 -0.000 0.000 0.377 4076 R C -0.523 175.806 176.300 0.048 0.000 1.130 4076 R CA -0.366 55.760 56.100 0.045 0.000 1.055 4076 R CB 0.517 30.835 30.300 0.030 0.000 1.387 4076 R HN 0.501 nan 8.270 nan 0.000 0.580 4077 S N 2.103 117.839 115.700 0.060 0.000 2.475 4077 S HA 0.366 4.836 4.470 -0.000 0.000 0.281 4077 S C -2.305 172.339 174.600 0.073 0.000 1.198 4077 S CA -1.873 56.359 58.200 0.054 0.000 1.063 4077 S CB 0.713 63.938 63.200 0.040 0.000 0.972 4077 S HN -0.008 nan 8.310 nan 0.000 0.486 4078 P HA 0.264 nan 4.420 nan 0.000 0.271 4078 P C -1.111 176.244 177.300 0.091 0.000 1.218 4078 P CA -0.431 62.720 63.100 0.085 0.000 0.780 4078 P CB 0.290 32.030 31.700 0.068 0.000 0.901 4079 C N 2.462 121.843 119.300 0.135 0.000 2.344 4079 C HA 0.205 4.665 4.460 -0.000 0.000 0.326 4079 C C 1.216 176.313 174.990 0.178 0.000 1.201 4079 C CA -0.268 58.831 59.018 0.135 0.000 1.410 4079 C CB 0.401 28.245 27.740 0.174 0.000 2.070 4079 C HN 0.658 nan 8.230 nan 0.000 0.445 4080 D N 1.340 121.807 120.400 0.113 0.000 2.340 4080 D HA 0.006 4.645 4.640 -0.000 0.000 0.220 4080 D C 0.610 176.938 176.300 0.046 0.000 1.039 4080 D CA 0.406 54.469 54.000 0.105 0.000 0.866 4080 D CB 0.417 41.247 40.800 0.051 0.000 0.913 4080 D HN 0.565 nan 8.370 nan 0.000 0.523 4081 R N -0.200 120.320 120.500 0.033 0.000 2.837 4081 R HA 0.498 4.838 4.340 -0.000 0.000 0.271 4081 R C -2.833 173.477 176.300 0.017 0.000 0.993 4081 R CA -2.100 53.946 56.100 -0.090 0.000 0.931 4081 R CB 1.814 32.064 30.300 -0.083 0.000 1.206 4081 R HN -0.107 nan 8.270 nan 0.000 0.474 4082 P HA 0.070 nan 4.420 nan 0.000 0.268 4082 P C -1.172 176.303 177.300 0.291 0.000 1.204 4082 P CA 0.033 63.253 63.100 0.200 0.000 0.768 4082 P CB 0.597 32.283 31.700 -0.024 0.000 0.842 4083 R N 2.759 123.490 120.500 0.385 0.000 2.575 4083 R HA 0.478 4.818 4.340 -0.000 0.000 0.293 4083 R C -1.104 175.318 176.300 0.204 0.000 0.983 4083 R CA -1.016 55.216 56.100 0.220 0.000 0.887 4083 R CB 1.587 31.859 30.300 -0.047 0.000 1.184 4083 R HN 0.268 nan 8.270 nan 0.000 0.445 4084 V N 6.215 126.098 119.914 -0.051 0.000 2.740 4084 V HA 0.144 4.263 4.120 -0.000 0.000 0.303 4084 V C 0.339 176.403 176.094 -0.050 0.000 1.054 4084 V CA 0.135 62.188 62.300 -0.412 0.000 1.106 4084 V CB 0.604 32.100 31.823 -0.545 0.000 0.957 4084 V HN 0.675 nan 8.190 nan 0.000 0.486 4085 I N 7.321 127.817 120.570 -0.123 0.000 2.347 4085 I HA 0.162 4.331 4.170 -0.000 0.000 0.294 4085 I C 1.297 177.316 176.117 -0.164 0.000 1.090 4085 I CA -0.125 61.096 61.300 -0.133 0.000 1.314 4085 I CB 0.655 38.453 38.000 -0.337 0.000 1.423 4085 I HN 0.714 nan 8.210 nan 0.000 0.503 4086 E N 3.043 123.192 120.200 -0.085 0.000 2.153 4086 E HA -0.159 4.190 4.350 -0.000 0.000 0.194 4086 E C 2.102 178.624 176.600 -0.130 0.000 0.988 4086 E CA 1.498 57.840 56.400 -0.096 0.000 0.811 4086 E CB 0.045 29.713 29.700 -0.054 0.000 0.746 4086 E HN 0.761 nan 8.360 nan 0.000 0.466 4087 S N 0.161 115.760 115.700 -0.168 0.000 2.515 4087 S HA 0.014 4.483 4.470 -0.000 0.000 0.231 4087 S C 1.901 176.368 174.600 -0.222 0.000 0.987 4087 S CA 0.300 58.394 58.200 -0.177 0.000 0.936 4087 S CB -0.221 62.865 63.200 -0.190 0.000 0.766 4087 S HN 0.154 nan 8.310 nan 0.000 0.528 4088 L N 0.282 121.343 121.223 -0.270 0.000 2.592 4088 L HA 0.273 4.613 4.340 -0.000 0.000 0.227 4088 L C 1.035 177.792 176.870 -0.188 0.000 1.127 4088 L CA -0.198 54.468 54.840 -0.291 0.000 0.884 4088 L CB -0.058 41.791 42.059 -0.350 0.000 1.065 4088 L HN 0.109 nan 8.230 nan 0.000 0.457 4089 R N 0.246 120.657 120.500 -0.147 0.000 2.537 4089 R HA 0.245 4.585 4.340 -0.000 0.000 0.280 4089 R C 1.136 177.390 176.300 -0.077 0.000 1.058 4089 R CA 0.871 56.910 56.100 -0.100 0.000 1.057 4089 R CB 0.356 30.606 30.300 -0.084 0.000 0.973 4089 R HN 0.258 nan 8.270 nan 0.000 0.438 4090 G N 2.416 111.183 108.800 -0.054 0.000 2.194 4090 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.236 4090 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.236 4090 G C 0.127 175.006 174.900 -0.034 0.000 0.987 4090 G CA -0.455 44.623 45.100 -0.037 0.000 0.635 4090 G HN 0.509 nan 8.290 nan 0.000 0.520 4091 I N 1.151 121.687 120.570 -0.055 0.000 2.404 4091 I HA 0.336 4.506 4.170 -0.000 0.000 0.293 4091 I C 0.352 176.449 176.117 -0.034 0.000 0.992 4091 I CA -0.667 60.604 61.300 -0.048 0.000 1.149 4091 I CB 1.863 39.802 38.000 -0.102 0.000 1.315 4091 I HN 0.146 nan 8.210 nan 0.000 0.446 4092 E N 6.304 126.503 120.200 -0.002 0.000 2.003 4092 E HA 0.231 4.581 4.350 -0.000 0.000 0.279 4092 E C -1.116 175.499 176.600 0.025 0.000 1.132 4092 E CA -0.414 55.994 56.400 0.013 0.000 0.888 4092 E CB 0.768 30.482 29.700 0.022 0.000 1.056 4092 E HN 0.337 nan 8.360 nan 0.000 0.399 4093 V N 5.294 125.220 119.914 0.021 0.000 2.498 4093 V HA 0.039 4.159 4.120 -0.000 0.000 0.279 4093 V C 1.097 177.229 176.094 0.064 0.000 1.048 4093 V CA -0.102 62.224 62.300 0.043 0.000 0.967 4093 V CB 1.347 33.189 31.823 0.032 0.000 0.988 4093 V HN 0.708 nan 8.190 nan 0.000 0.473 4094 V N -0.377 119.581 119.914 0.074 0.000 3.604 4094 V HA 0.519 4.639 4.120 -0.000 0.000 0.277 4094 V C 0.099 176.239 176.094 0.075 0.000 1.399 4094 V CA 0.282 62.625 62.300 0.072 0.000 1.034 4094 V CB 0.697 32.559 31.823 0.064 0.000 0.824 4094 V HN 0.760 nan 8.190 nan 0.000 0.439 4095 D N -0.046 120.403 120.400 0.082 0.000 2.609 4095 D HA 0.635 5.274 4.640 -0.000 0.000 0.239 4095 D C -1.254 175.092 176.300 0.077 0.000 1.229 4095 D CA 0.213 54.256 54.000 0.072 0.000 0.808 4095 D CB 2.813 43.651 40.800 0.063 0.000 1.448 4095 D HN 0.366 nan 8.370 nan 0.000 0.433 4096 V N -1.060 118.881 119.914 0.045 0.000 2.971 4096 V HA 1.063 5.183 4.120 -0.000 0.000 0.309 4096 V C -1.050 175.012 176.094 -0.054 0.000 1.130 4096 V CA -0.761 61.551 62.300 0.021 0.000 0.964 4096 V CB 1.212 33.054 31.823 0.032 0.000 1.029 4096 V HN 0.839 nan 8.190 nan 0.000 0.427 4097 A N 2.166 124.912 122.820 -0.123 0.000 2.549 4097 A HA 1.073 5.393 4.320 -0.000 0.000 0.297 4097 A C -0.447 176.952 177.584 -0.310 0.000 1.061 4097 A CA -0.263 51.657 52.037 -0.194 0.000 0.690 4097 A CB 1.850 20.746 19.000 -0.173 0.000 1.287 4097 A HN 2.562 nan 8.150 nan 0.000 0.402 4098 A N 0.482 123.093 122.820 -0.349 0.000 2.414 4098 A HA 0.896 5.216 4.320 -0.000 0.000 0.306 4098 A C 0.178 177.521 177.584 -0.402 0.000 1.054 4098 A CA 0.012 51.790 52.037 -0.431 0.000 0.724 4098 A CB 1.461 20.118 19.000 -0.571 0.000 1.267 4098 A HN 2.061 nan 8.150 nan 0.000 0.418 4099 G N -0.177 108.371 108.800 -0.420 0.000 2.705 4099 G HA2 0.485 4.444 3.960 -0.000 0.000 0.299 4099 G HA3 0.485 4.444 3.960 -0.000 0.000 0.299 4099 G C 0.935 175.800 174.900 -0.059 0.000 1.315 4099 G CA 0.059 44.970 45.100 -0.316 0.000 1.045 4099 G HN 1.286 nan 8.290 nan 0.000 0.517 4100 G N -0.734 108.076 108.800 0.016 0.000 2.440 4100 G HA2 0.187 4.147 3.960 -0.000 0.000 0.218 4100 G HA3 0.187 4.147 3.960 -0.000 0.000 0.218 4100 G C 1.122 176.082 174.900 0.100 0.000 1.154 4100 G CA 1.912 47.052 45.100 0.068 0.000 0.767 4100 G HN 1.326 nan 8.290 nan 0.000 0.552 4101 A N -0.636 122.254 122.820 0.117 0.000 2.661 4101 A HA 0.469 4.789 4.320 -0.000 0.000 0.278 4101 A C 0.330 177.953 177.584 0.064 0.000 1.090 4101 A CA 0.222 52.290 52.037 0.052 0.000 0.969 4101 A CB 0.101 19.131 19.000 0.052 0.000 1.240 4101 A HN 0.600 nan 8.150 nan 0.000 0.578 4102 H N -2.446 116.561 119.070 -0.106 0.000 2.942 4102 H HA 0.825 5.380 4.556 -0.000 0.000 0.316 4102 H C -1.494 173.680 175.328 -0.257 0.000 1.323 4102 H CA -0.561 55.371 56.048 -0.194 0.000 1.144 4102 H CB 1.005 30.685 29.762 -0.136 0.000 1.866 4102 H HN -0.062 nan 8.280 nan 0.000 0.545 4103 S N -0.794 114.533 115.700 -0.623 0.000 2.579 4103 S HA 0.844 5.313 4.470 -0.000 0.000 0.272 4103 S C -1.203 172.729 174.600 -1.113 0.000 1.141 4103 S CA -0.122 57.499 58.200 -0.964 0.000 0.843 4103 S CB 2.039 64.337 63.200 -1.504 0.000 1.122 4103 S HN 1.044 nan 8.310 nan 0.000 0.468 4104 A N 0.456 122.763 122.820 -0.855 0.000 2.606 4104 A HA 0.900 5.220 4.320 -0.000 0.000 0.293 4104 A C -0.848 176.692 177.584 -0.075 0.000 1.082 4104 A CA -0.694 51.105 52.037 -0.398 0.000 0.685 4104 A CB 0.654 19.573 19.000 -0.134 0.000 1.284 4104 A HN 1.733 nan 8.150 nan 0.000 0.408 4105 C N -0.566 118.891 119.300 0.261 0.000 3.288 4105 C HA 0.908 5.368 4.460 -0.000 0.000 0.318 4105 C C -1.091 174.065 174.990 0.278 0.000 1.356 4105 C CA -0.717 58.462 59.018 0.270 0.000 1.359 4105 C CB 0.780 28.723 27.740 0.339 0.000 1.688 4105 C HN 0.988 nan 8.230 nan 0.000 0.467 4106 V N 2.075 122.107 119.914 0.196 0.000 2.604 4106 V HA 0.767 4.887 4.120 -0.000 0.000 0.305 4106 V C 0.732 176.921 176.094 0.158 0.000 1.043 4106 V CA 0.213 62.620 62.300 0.179 0.000 0.888 4106 V CB 2.001 33.896 31.823 0.120 0.000 0.995 4106 V HN 1.226 nan 8.190 nan 0.000 0.429 4107 T N 1.273 115.929 114.554 0.170 0.000 2.912 4107 T HA 0.602 4.952 4.350 -0.000 0.000 0.280 4107 T C 1.349 176.104 174.700 0.091 0.000 0.989 4107 T CA 0.118 62.295 62.100 0.128 0.000 0.995 4107 T CB 1.709 70.674 68.868 0.161 0.000 1.077 4107 T HN 0.854 nan 8.240 nan 0.000 0.531 4108 A N 0.574 123.435 122.820 0.069 0.000 2.024 4108 A HA 0.153 4.473 4.320 -0.000 0.000 0.220 4108 A C 2.448 180.063 177.584 0.051 0.000 1.164 4108 A CA 1.809 53.879 52.037 0.055 0.000 0.643 4108 A CB -1.440 17.585 19.000 0.043 0.000 0.806 4108 A HN 1.277 nan 8.150 nan 0.000 0.451 4109 A N -2.174 120.680 122.820 0.056 0.000 2.208 4109 A HA 0.406 4.726 4.320 -0.000 0.000 0.209 4109 A C 1.830 179.440 177.584 0.044 0.000 1.161 4109 A CA 1.235 53.299 52.037 0.045 0.000 0.782 4109 A CB -0.752 18.275 19.000 0.045 0.000 0.816 4109 A HN 1.891 nan 8.150 nan 0.000 0.477 4110 G N -0.544 108.290 108.800 0.057 0.000 2.157 4110 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.239 4110 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.239 4110 G C -0.375 174.550 174.900 0.042 0.000 0.982 4110 G CA 0.131 45.262 45.100 0.052 0.000 0.650 4110 G HN 0.458 nan 8.290 nan 0.000 0.527 4111 D N -0.206 120.229 120.400 0.058 0.000 2.339 4111 D HA 0.537 5.177 4.640 -0.000 0.000 0.245 4111 D C 0.309 176.652 176.300 0.073 0.000 1.115 4111 D CA -0.047 53.967 54.000 0.023 0.000 0.917 4111 D CB 1.876 42.694 40.800 0.030 0.000 1.192 4111 D HN 0.290 nan 8.370 nan 0.000 0.428 4112 L N 2.140 123.352 121.223 -0.020 0.000 2.346 4112 L HA 0.400 4.740 4.340 -0.000 0.000 0.276 4112 L C -1.643 175.225 176.870 -0.002 0.000 1.006 4112 L CA -0.556 54.329 54.840 0.075 0.000 0.817 4112 L CB 1.065 43.152 42.059 0.047 0.000 1.272 4112 L HN 0.250 nan 8.230 nan 0.000 0.421 4113 Y N 2.006 122.434 120.300 0.213 0.000 2.468 4113 Y HA 0.743 5.292 4.550 -0.000 0.000 0.342 4113 Y C 0.338 176.492 175.900 0.423 0.000 1.021 4113 Y CA -0.423 57.871 58.100 0.325 0.000 1.079 4113 Y CB 2.381 41.049 38.460 0.347 0.000 1.226 4113 Y HN 0.697 nan 8.280 nan 0.000 0.460 4114 T N -1.261 113.667 114.554 0.623 0.000 2.906 4114 T HA 0.767 5.116 4.350 -0.000 0.000 0.295 4114 T C -1.305 173.809 174.700 0.690 0.000 1.075 4114 T CA -0.893 61.489 62.100 0.469 0.000 1.005 4114 T CB 1.762 70.837 68.868 0.344 0.000 1.136 4114 T HN 0.806 nan 8.240 nan 0.000 0.498 4115 W N -0.757 120.684 121.300 0.235 0.000 2.989 4115 W HA 0.755 5.415 4.660 -0.001 0.000 0.344 4115 W C 0.002 176.602 176.519 0.135 0.000 1.233 4115 W CA -0.483 56.958 57.345 0.160 0.000 1.187 4115 W CB 0.361 29.871 29.460 0.083 0.000 1.443 4115 W HN 1.463 nan 8.180 nan 0.000 0.573 4116 G N 0.767 109.724 108.800 0.262 0.000 2.408 4116 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.204 4116 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.204 4116 G C -1.011 173.937 174.900 0.080 0.000 1.186 4116 G CA -0.511 44.654 45.100 0.109 0.000 1.139 4116 G HN 0.856 nan 8.290 nan 0.000 0.563 4117 K N 1.322 121.743 120.400 0.034 0.000 2.416 4117 K HA 0.458 4.778 4.320 -0.000 0.000 0.283 4117 K C 1.491 178.072 176.600 -0.031 0.000 1.037 4117 K CA 0.803 57.087 56.287 -0.005 0.000 0.995 4117 K CB 0.457 32.944 32.500 -0.020 0.000 0.938 4117 K HN 0.882 nan 8.250 nan 0.000 0.475 4118 G N 4.062 112.845 108.800 -0.028 0.000 2.744 4118 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.211 4118 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.211 4118 G C 0.456 175.305 174.900 -0.086 0.000 1.146 4118 G CA -0.217 44.869 45.100 -0.023 0.000 0.787 4118 G HN 0.625 nan 8.290 nan 0.000 0.534 4119 R N -0.201 120.195 120.500 -0.172 0.000 2.537 4119 R HA 0.060 4.399 4.340 -0.000 0.000 0.281 4119 R C -0.037 176.074 176.300 -0.315 0.000 0.988 4119 R CA 0.033 55.901 56.100 -0.387 0.000 1.077 4119 R CB -0.135 29.817 30.300 -0.581 0.000 0.932 4119 R HN 0.375 nan 8.270 nan 0.000 0.409 4120 Y N 1.233 121.533 120.300 -0.001 0.000 4.841 4120 Y HA -0.251 4.299 4.550 -0.001 0.000 0.242 4120 Y C 1.071 176.978 175.900 0.011 0.000 1.002 4120 Y CA 1.234 59.334 58.100 0.001 0.000 2.011 4120 Y CB -2.003 36.452 38.460 -0.009 0.000 1.554 4120 Y HN 1.013 nan 8.280 nan 0.000 0.618 4121 G N -0.310 108.550 108.800 0.100 0.000 2.175 4121 G HA2 -0.397 3.562 3.960 -0.000 0.000 0.244 4121 G HA3 -0.397 3.562 3.960 -0.000 0.000 0.244 4121 G C 1.209 176.208 174.900 0.166 0.000 0.982 4121 G CA 0.663 45.835 45.100 0.120 0.000 0.641 4121 G HN 0.794 nan 8.290 nan 0.000 0.527 4122 R N 0.359 120.879 120.500 0.033 0.000 2.200 4122 R HA 0.106 4.445 4.340 -0.000 0.000 0.234 4122 R C 2.182 178.500 176.300 0.029 0.000 1.127 4122 R CA 1.655 57.682 56.100 -0.121 0.000 0.989 4122 R CB -0.485 29.488 30.300 -0.544 0.000 0.869 4122 R HN 0.477 nan 8.270 nan 0.000 0.459 4123 L N 0.202 121.463 121.223 0.064 0.000 2.240 4123 L HA 0.175 4.515 4.340 -0.000 0.000 0.211 4123 L C 1.383 178.192 176.870 -0.101 0.000 1.106 4123 L CA 0.820 55.721 54.840 0.101 0.000 0.793 4123 L CB -0.351 41.800 42.059 0.155 0.000 0.927 4123 L HN 0.611 nan 8.230 nan 0.000 0.446 4124 G N -0.347 108.380 108.800 -0.122 0.000 2.137 4124 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.237 4124 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.237 4124 G C 0.344 174.884 174.900 -0.600 0.000 1.002 4124 G CA 0.025 44.769 45.100 -0.593 0.000 0.702 4124 G HN 0.507 nan 8.290 nan 0.000 0.515 4125 H N -0.055 118.964 119.070 -0.085 0.000 2.505 4125 H HA 0.388 4.944 4.556 -0.000 0.000 0.289 4125 H C 1.585 176.878 175.328 -0.059 0.000 1.052 4125 H CA 0.524 56.526 56.048 -0.078 0.000 1.156 4125 H CB 0.353 30.096 29.762 -0.032 0.000 1.507 4125 H HN 0.445 nan 8.280 nan 0.000 0.548 4126 S N 0.956 116.652 115.700 -0.006 0.000 3.490 4126 S HA -0.171 4.299 4.470 -0.000 0.000 0.301 4126 S C 0.106 174.724 174.600 0.030 0.000 1.233 4126 S CA 1.481 59.683 58.200 0.004 0.000 0.914 4126 S CB -0.945 62.253 63.200 -0.004 0.000 1.047 4126 S HN 0.882 nan 8.310 nan 0.000 0.602 4127 D N -1.898 118.531 120.400 0.049 0.000 2.825 4127 D HA 0.627 5.266 4.640 -0.000 0.000 0.327 4127 D C 0.024 176.350 176.300 0.043 0.000 1.277 4127 D CA -0.394 53.631 54.000 0.043 0.000 0.950 4127 D CB 0.158 40.980 40.800 0.038 0.000 1.438 4127 D HN -0.130 nan 8.370 nan 0.000 0.526 4128 S N -1.169 114.544 115.700 0.021 0.000 2.602 4128 S HA 0.170 4.640 4.470 -0.000 0.000 0.240 4128 S C -0.264 174.331 174.600 -0.009 0.000 0.992 4128 S CA -0.464 57.732 58.200 -0.006 0.000 0.971 4128 S CB -0.096 63.077 63.200 -0.045 0.000 0.855 4128 S HN 0.263 nan 8.310 nan 0.000 0.481 4129 E N 2.685 122.898 120.200 0.022 0.000 2.338 4129 E HA 0.167 4.517 4.350 -0.000 0.000 0.272 4129 E C -0.326 176.296 176.600 0.037 0.000 1.029 4129 E CA -0.238 56.173 56.400 0.018 0.000 0.872 4129 E CB 0.366 30.078 29.700 0.020 0.000 1.015 4129 E HN 0.216 nan 8.360 nan 0.000 0.417 4130 D N 2.117 122.531 120.400 0.022 0.000 2.400 4130 D HA 0.021 4.661 4.640 -0.000 0.000 0.238 4130 D C -0.026 176.313 176.300 0.065 0.000 1.157 4130 D CA 0.395 54.421 54.000 0.042 0.000 0.889 4130 D CB 0.597 41.413 40.800 0.026 0.000 1.199 4130 D HN 0.100 nan 8.370 nan 0.000 0.436 4131 Q N 1.541 121.407 119.800 0.109 0.000 2.309 4131 Q HA 0.256 4.595 4.340 -0.000 0.000 0.270 4131 Q C 0.605 176.691 176.000 0.144 0.000 1.023 4131 Q CA -0.404 55.468 55.803 0.116 0.000 0.758 4131 Q CB 1.811 30.649 28.738 0.166 0.000 1.247 4131 Q HN 0.390 nan 8.270 nan 0.000 0.455 4132 L N 0.292 121.560 121.223 0.075 0.000 2.554 4132 L HA 0.147 4.487 4.340 -0.000 0.000 0.226 4132 L C 0.458 177.323 176.870 -0.009 0.000 1.137 4132 L CA 0.907 55.782 54.840 0.059 0.000 0.863 4132 L CB 0.118 42.195 42.059 0.030 0.000 0.985 4132 L HN 0.214 nan 8.230 nan 0.000 0.451 4133 K N -0.395 119.975 120.400 -0.050 0.000 2.435 4133 K HA 0.440 4.760 4.320 -0.000 0.000 0.251 4133 K C -2.593 173.886 176.600 -0.202 0.000 0.954 4133 K CA -2.098 54.052 56.287 -0.229 0.000 0.820 4133 K CB 1.918 34.315 32.500 -0.171 0.000 1.292 4133 K HN -0.372 nan 8.250 nan 0.000 0.436 4134 P HA -0.060 nan 4.420 nan 0.000 0.264 4134 P C -1.228 176.192 177.300 0.200 0.000 1.183 4134 P CA 0.315 63.311 63.100 -0.173 0.000 0.763 4134 P CB 0.416 31.727 31.700 -0.648 0.000 0.807 4135 K N 3.270 123.914 120.400 0.407 0.000 2.443 4135 K HA 0.377 4.697 4.320 -0.000 0.000 0.252 4135 K C -0.988 175.694 176.600 0.136 0.000 0.933 4135 K CA -1.073 55.319 56.287 0.174 0.000 0.792 4135 K CB 1.059 33.448 32.500 -0.184 0.000 1.185 4135 K HN 0.202 nan 8.250 nan 0.000 0.425 4136 L N 4.750 125.857 121.223 -0.193 0.000 2.513 4136 L HA 0.088 4.428 4.340 -0.000 0.000 0.272 4136 L C -0.786 176.028 176.870 -0.094 0.000 1.187 4136 L CA 0.341 54.855 54.840 -0.543 0.000 0.895 4136 L CB 0.902 42.668 42.059 -0.488 0.000 1.147 4136 L HN 0.397 nan 8.230 nan 0.000 0.483 4137 V N 6.988 126.838 119.914 -0.107 0.000 2.326 4137 V HA 0.063 4.183 4.120 -0.000 0.000 0.249 4137 V C 1.270 177.256 176.094 -0.180 0.000 1.114 4137 V CA -0.006 62.226 62.300 -0.114 0.000 1.028 4137 V CB -0.349 31.309 31.823 -0.275 0.000 1.170 4137 V HN 0.902 nan 8.190 nan 0.000 0.494 4138 E N 3.635 123.773 120.200 -0.104 0.000 2.153 4138 E HA -0.173 4.177 4.350 -0.000 0.000 0.194 4138 E C 2.218 178.734 176.600 -0.140 0.000 0.988 4138 E CA 1.213 57.546 56.400 -0.112 0.000 0.811 4138 E CB 0.037 29.698 29.700 -0.066 0.000 0.746 4138 E HN 0.824 nan 8.360 nan 0.000 0.466 4139 A N 0.761 123.468 122.820 -0.188 0.000 2.067 4139 A HA -0.075 4.245 4.320 -0.000 0.000 0.219 4139 A C 1.980 179.411 177.584 -0.256 0.000 1.158 4139 A CA 0.780 52.700 52.037 -0.196 0.000 0.661 4139 A CB -0.215 18.643 19.000 -0.236 0.000 0.801 4139 A HN 0.148 nan 8.150 nan 0.000 0.452 4140 L N -0.404 120.614 121.223 -0.343 0.000 2.567 4140 L HA 0.045 4.385 4.340 -0.000 0.000 0.225 4140 L C 0.601 177.373 176.870 -0.164 0.000 1.119 4140 L CA -0.207 54.399 54.840 -0.391 0.000 0.871 4140 L CB -0.059 41.688 42.059 -0.520 0.000 1.036 4140 L HN 0.417 nan 8.230 nan 0.000 0.459 4141 Q N 0.189 119.910 119.800 -0.132 0.000 2.349 4141 Q HA 0.095 4.434 4.340 -0.000 0.000 0.287 4141 Q C 1.185 177.134 176.000 -0.085 0.000 1.044 4141 Q CA 1.073 56.820 55.803 -0.094 0.000 0.918 4141 Q CB 0.542 29.228 28.738 -0.087 0.000 1.242 4141 Q HN 0.415 nan 8.270 nan 0.000 0.405 4142 G N 1.757 110.494 108.800 -0.106 0.000 2.217 4142 G HA2 -0.199 3.760 3.960 -0.000 0.000 0.246 4142 G HA3 -0.199 3.760 3.960 -0.000 0.000 0.246 4142 G C -0.102 174.606 174.900 -0.319 0.000 0.990 4142 G CA -0.213 44.772 45.100 -0.192 0.000 0.627 4142 G HN 0.735 nan 8.290 nan 0.000 0.522 4143 H N -0.013 119.018 119.070 -0.065 0.000 2.489 4143 H HA 0.479 5.035 4.556 -0.000 0.000 0.343 4143 H C 0.150 175.446 175.328 -0.053 0.000 1.086 4143 H CA -0.645 55.380 56.048 -0.040 0.000 1.198 4143 H CB 1.552 31.263 29.762 -0.084 0.000 1.490 4143 H HN 0.325 nan 8.280 nan 0.000 0.504 4144 R N 3.182 123.742 120.500 0.100 0.000 2.216 4144 R HA 0.273 4.612 4.340 -0.000 0.000 0.332 4144 R C -0.917 175.425 176.300 0.071 0.000 1.056 4144 R CA -0.513 55.625 56.100 0.063 0.000 0.901 4144 R CB 0.326 30.660 30.300 0.058 0.000 1.039 4144 R HN 0.274 nan 8.270 nan 0.000 0.456 4145 V N 6.275 126.215 119.914 0.044 0.000 2.555 4145 V HA 0.026 4.146 4.120 -0.000 0.000 0.286 4145 V C 1.117 177.254 176.094 0.072 0.000 1.044 4145 V CA 0.054 62.386 62.300 0.052 0.000 1.026 4145 V CB 1.400 33.246 31.823 0.038 0.000 0.981 4145 V HN 0.827 nan 8.190 nan 0.000 0.480 4146 V N -0.036 119.928 119.914 0.083 0.000 3.548 4146 V HA 0.514 4.634 4.120 -0.000 0.000 0.279 4146 V C 0.069 176.206 176.094 0.072 0.000 1.446 4146 V CA 0.264 62.609 62.300 0.077 0.000 1.023 4146 V CB 0.712 32.582 31.823 0.078 0.000 0.820 4146 V HN 0.774 nan 8.190 nan 0.000 0.438 4147 D N -0.529 119.918 120.400 0.078 0.000 2.717 4147 D HA 0.692 5.332 4.640 -0.000 0.000 0.223 4147 D C -1.723 174.613 176.300 0.060 0.000 1.240 4147 D CA -0.157 53.880 54.000 0.062 0.000 0.801 4147 D CB 2.876 43.712 40.800 0.061 0.000 1.556 4147 D HN 0.245 nan 8.370 nan 0.000 0.462 4148 I N 1.680 122.265 120.570 0.025 0.000 2.692 4148 I HA 0.846 5.016 4.170 -0.000 0.000 0.293 4148 I C -1.965 174.112 176.117 -0.067 0.000 1.200 4148 I CA -0.297 61.003 61.300 -0.001 0.000 1.036 4148 I CB 1.794 39.806 38.000 0.021 0.000 1.258 4148 I HN 0.504 nan 8.210 nan 0.000 0.421 4149 A N 5.629 128.377 122.820 -0.121 0.000 2.515 4149 A HA 0.856 5.176 4.320 -0.000 0.000 0.298 4149 A C -1.534 175.908 177.584 -0.236 0.000 1.059 4149 A CA -0.500 51.432 52.037 -0.176 0.000 0.698 4149 A CB 1.369 20.269 19.000 -0.168 0.000 1.289 4149 A HN 0.757 nan 8.150 nan 0.000 0.404 4150 C N 0.819 119.956 119.300 -0.271 0.000 2.563 4150 C HA 0.879 5.339 4.460 -0.000 0.000 0.314 4150 C C 1.104 175.963 174.990 -0.220 0.000 1.199 4150 C CA -0.099 58.740 59.018 -0.298 0.000 1.564 4150 C CB 1.311 28.674 27.740 -0.627 0.000 2.173 4150 C HN 1.214 nan 8.230 nan 0.000 0.485 4151 G N 1.394 110.145 108.800 -0.082 0.000 2.568 4151 G HA2 0.736 4.696 3.960 -0.000 0.000 0.293 4151 G HA3 0.736 4.696 3.960 -0.000 0.000 0.293 4151 G C -0.291 174.606 174.900 -0.005 0.000 1.347 4151 G CA -0.095 44.952 45.100 -0.089 0.000 1.039 4151 G HN 0.984 nan 8.290 nan 0.000 0.523 4152 S N -2.361 113.331 115.700 -0.014 0.000 2.751 4152 S HA 0.837 5.307 4.470 -0.000 0.000 0.310 4152 S C 0.761 175.391 174.600 0.050 0.000 1.128 4152 S CA 0.354 58.571 58.200 0.028 0.000 0.931 4152 S CB 1.140 64.347 63.200 0.010 0.000 1.177 4152 S HN 2.445 nan 8.310 nan 0.000 0.530 4153 G N 0.998 109.839 108.800 0.068 0.000 2.582 4153 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.288 4153 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.288 4153 G C -1.061 173.898 174.900 0.099 0.000 1.247 4153 G CA 0.368 45.517 45.100 0.083 0.000 0.972 4153 G HN 0.926 nan 8.290 nan 0.000 0.557 4154 D N 2.243 122.709 120.400 0.109 0.000 2.348 4154 D HA 0.539 5.179 4.640 -0.000 0.000 0.259 4154 D C 0.737 177.083 176.300 0.077 0.000 1.296 4154 D CA 1.093 55.176 54.000 0.139 0.000 0.931 4154 D CB 0.581 41.401 40.800 0.034 0.000 1.067 4154 D HN 0.879 nan 8.370 nan 0.000 0.503 4155 A N 3.007 125.867 122.820 0.066 0.000 2.306 4155 A HA 0.481 4.801 4.320 -0.000 0.000 0.330 4155 A C 0.318 177.880 177.584 -0.037 0.000 1.146 4155 A CA -0.785 51.262 52.037 0.016 0.000 0.827 4155 A CB 1.204 20.234 19.000 0.050 0.000 1.178 4155 A HN 0.455 nan 8.150 nan 0.000 0.490 4156 Q N 0.496 120.256 119.800 -0.066 0.000 2.180 4156 Q HA 0.676 5.016 4.340 -0.000 0.000 0.241 4156 Q C -1.133 174.723 176.000 -0.240 0.000 0.970 4156 Q CA -0.201 55.515 55.803 -0.144 0.000 0.919 4156 Q CB 1.053 29.727 28.738 -0.107 0.000 1.222 4156 Q HN 0.487 nan 8.270 nan 0.000 0.482 4157 T N 1.058 115.300 114.554 -0.520 0.000 2.912 4157 T HA 0.647 4.997 4.350 -0.000 0.000 0.299 4157 T C -0.517 173.671 174.700 -0.852 0.000 1.052 4157 T CA -0.601 61.071 62.100 -0.714 0.000 0.996 4157 T CB 1.010 69.190 68.868 -1.146 0.000 1.070 4157 T HN 0.488 nan 8.240 nan 0.000 0.465 4158 L N 2.156 123.063 121.223 -0.527 0.000 2.370 4158 L HA 0.899 5.239 4.340 -0.000 0.000 0.266 4158 L C -0.131 176.662 176.870 -0.128 0.000 1.002 4158 L CA -1.000 53.690 54.840 -0.249 0.000 0.818 4158 L CB 1.955 43.971 42.059 -0.072 0.000 1.325 4158 L HN 0.936 nan 8.230 nan 0.000 0.418 4159 C N 1.320 120.697 119.300 0.128 0.000 3.291 4159 C HA 0.838 5.297 4.460 -0.000 0.000 0.316 4159 C C -1.207 173.958 174.990 0.291 0.000 1.391 4159 C CA -0.957 58.179 59.018 0.196 0.000 1.394 4159 C CB 1.520 29.413 27.740 0.255 0.000 1.744 4159 C HN 0.761 nan 8.230 nan 0.000 0.461 4160 L N 2.591 123.948 121.223 0.224 0.000 2.362 4160 L HA 0.817 5.157 4.340 -0.000 0.000 0.275 4160 L C 0.404 177.404 176.870 0.216 0.000 0.998 4160 L CA 0.327 55.307 54.840 0.235 0.000 0.820 4160 L CB 2.015 44.164 42.059 0.150 0.000 1.270 4160 L HN 1.161 nan 8.230 nan 0.000 0.415 4161 T N -0.499 114.224 114.554 0.282 0.000 2.948 4161 T HA 0.374 4.724 4.350 -0.000 0.000 0.285 4161 T C 0.464 175.279 174.700 0.192 0.000 1.019 4161 T CA -0.065 62.171 62.100 0.227 0.000 1.013 4161 T CB 1.243 70.290 68.868 0.298 0.000 1.117 4161 T HN 0.661 nan 8.240 nan 0.000 0.533 4162 D N -0.483 120.012 120.400 0.159 0.000 2.349 4162 D HA -0.053 4.587 4.640 -0.000 0.000 0.224 4162 D C 0.516 176.888 176.300 0.119 0.000 1.029 4162 D CA 0.008 54.080 54.000 0.119 0.000 0.879 4162 D CB -0.378 40.478 40.800 0.092 0.000 0.906 4162 D HN 0.683 nan 8.370 nan 0.000 0.528 4163 D N -0.087 120.410 120.400 0.162 0.000 2.561 4163 D HA 0.077 4.716 4.640 -0.000 0.000 0.232 4163 D C 0.025 176.390 176.300 0.107 0.000 1.198 4163 D CA -0.588 53.497 54.000 0.141 0.000 0.826 4163 D CB -0.413 40.502 40.800 0.193 0.000 0.992 4163 D HN -0.100 nan 8.370 nan 0.000 0.490 4164 D N -0.706 119.750 120.400 0.092 0.000 2.772 4164 D HA -0.159 4.481 4.640 -0.000 0.000 0.233 4164 D C -1.033 175.284 176.300 0.028 0.000 1.143 4164 D CA 0.877 54.910 54.000 0.054 0.000 0.700 4164 D CB -1.334 39.484 40.800 0.029 0.000 1.076 4164 D HN 0.295 nan 8.370 nan 0.000 0.430 4165 T N -0.608 113.986 114.554 0.067 0.000 2.861 4165 T HA 0.613 4.963 4.350 -0.000 0.000 0.287 4165 T C -0.072 174.652 174.700 0.040 0.000 1.003 4165 T CA -0.628 61.454 62.100 -0.030 0.000 0.977 4165 T CB 2.311 71.130 68.868 -0.081 0.000 0.996 4165 T HN -0.080 nan 8.240 nan 0.000 0.448 4166 V N 2.998 122.863 119.914 -0.083 0.000 2.483 4166 V HA 0.582 4.702 4.120 -0.000 0.000 0.295 4166 V C -1.034 175.032 176.094 -0.046 0.000 1.035 4166 V CA -0.768 61.569 62.300 0.062 0.000 0.896 4166 V CB 1.276 33.120 31.823 0.036 0.000 0.986 4166 V HN 0.828 nan 8.190 nan 0.000 0.447 4167 W N 2.101 123.470 121.300 0.114 0.000 2.706 4167 W HA 0.761 5.420 4.660 -0.000 0.000 0.346 4167 W C 0.066 176.738 176.519 0.255 0.000 1.071 4167 W CA -0.544 56.919 57.345 0.196 0.000 1.206 4167 W CB 1.832 31.460 29.460 0.280 0.000 1.413 4167 W HN 0.590 nan 8.180 nan 0.000 0.542 4168 S N 0.861 116.879 115.700 0.531 0.000 2.546 4168 S HA 0.870 5.339 4.470 -0.000 0.000 0.274 4168 S C -1.423 173.503 174.600 0.543 0.000 1.121 4168 S CA -0.957 57.452 58.200 0.350 0.000 0.887 4168 S CB 1.478 64.825 63.200 0.245 0.000 1.094 4168 S HN 0.749 nan 8.310 nan 0.000 0.474 4169 W N -0.087 121.282 121.300 0.114 0.000 2.959 4169 W HA 0.844 5.504 4.660 -0.000 0.000 0.358 4169 W C 0.148 176.695 176.519 0.045 0.000 1.228 4169 W CA -0.353 57.035 57.345 0.072 0.000 1.183 4169 W CB 0.177 29.666 29.460 0.048 0.000 1.467 4169 W HN 1.695 nan 8.180 nan 0.000 0.578 4170 G N 0.719 109.674 108.800 0.259 0.000 2.464 4170 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.216 4170 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.216 4170 G C -1.206 173.751 174.900 0.096 0.000 1.186 4170 G CA -0.118 45.054 45.100 0.121 0.000 1.010 4170 G HN 1.016 nan 8.290 nan 0.000 0.585 4171 D N 0.714 121.148 120.400 0.057 0.000 2.390 4171 D HA 0.494 5.134 4.640 -0.000 0.000 0.249 4171 D C 1.488 177.788 176.300 0.000 0.000 1.144 4171 D CA 1.222 55.235 54.000 0.021 0.000 0.880 4171 D CB 0.856 41.650 40.800 -0.010 0.000 1.182 4171 D HN 0.895 nan 8.370 nan 0.000 0.451 4172 G N 2.774 111.557 108.800 -0.030 0.000 2.939 4172 G HA2 -0.044 3.915 3.960 -0.000 0.000 0.210 4172 G HA3 -0.044 3.915 3.960 -0.000 0.000 0.210 4172 G C 0.162 175.024 174.900 -0.063 0.000 1.160 4172 G CA -0.276 44.814 45.100 -0.017 0.000 0.770 4172 G HN 0.489 nan 8.290 nan 0.000 0.543 4173 D N 0.071 120.386 120.400 -0.141 0.000 2.506 4173 D HA 0.078 4.718 4.640 -0.000 0.000 0.234 4173 D C 0.461 176.655 176.300 -0.176 0.000 1.143 4173 D CA 0.408 54.222 54.000 -0.309 0.000 0.871 4173 D CB 0.149 40.710 40.800 -0.398 0.000 1.190 4173 D HN 0.338 nan 8.370 nan 0.000 0.459 4174 Y N -0.169 120.044 120.300 -0.145 0.000 4.798 4174 Y HA -0.252 4.298 4.550 -0.000 0.000 0.237 4174 Y C 1.560 177.449 175.900 -0.019 0.000 1.017 4174 Y CA 0.939 58.917 58.100 -0.204 0.000 2.010 4174 Y CB -1.786 36.503 38.460 -0.285 0.000 1.582 4174 Y HN 0.731 nan 8.280 nan 0.000 0.621 4175 G N -0.090 108.776 108.800 0.110 0.000 2.148 4175 G HA2 -0.411 3.548 3.960 -0.000 0.000 0.254 4175 G HA3 -0.411 3.548 3.960 -0.000 0.000 0.254 4175 G C 1.078 176.163 174.900 0.309 0.000 0.981 4175 G CA 0.664 45.873 45.100 0.181 0.000 0.670 4175 G HN 0.755 nan 8.290 nan 0.000 0.528 4176 K N 0.038 120.590 120.400 0.253 0.000 2.504 4176 K HA 0.276 4.596 4.320 -0.000 0.000 0.195 4176 K C 2.082 178.893 176.600 0.353 0.000 1.036 4176 K CA 0.976 57.408 56.287 0.243 0.000 0.984 4176 K CB -0.093 32.454 32.500 0.079 0.000 0.788 4176 K HN 0.430 nan 8.250 nan 0.000 0.488 4177 L N 0.576 121.983 121.223 0.307 0.000 2.395 4177 L HA 0.101 4.441 4.340 -0.000 0.000 0.218 4177 L C 1.229 178.302 176.870 0.339 0.000 1.130 4177 L CA 0.736 55.760 54.840 0.306 0.000 0.826 4177 L CB -0.446 41.717 42.059 0.173 0.000 0.941 4177 L HN 0.620 nan 8.230 nan 0.000 0.451 4178 G N 0.765 109.735 108.800 0.284 0.000 2.136 4178 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.242 4178 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.242 4178 G C 0.672 175.472 174.900 -0.167 0.000 0.989 4178 G CA 0.030 45.028 45.100 -0.170 0.000 0.682 4178 G HN 0.419 nan 8.290 nan 0.000 0.522 4179 R N 0.076 120.552 120.500 -0.040 0.000 2.652 4179 R HA 0.476 4.815 4.340 -0.000 0.000 0.372 4179 R C 1.180 177.462 176.300 -0.029 0.000 1.104 4179 R CA 0.354 56.422 56.100 -0.053 0.000 1.072 4179 R CB 0.422 30.704 30.300 -0.029 0.000 1.367 4179 R HN 1.475 nan 8.270 nan 0.000 0.577 4180 G N 0.105 108.896 108.800 -0.014 0.000 2.787 4180 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.685 4180 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.685 4180 G C 0.369 175.277 174.900 0.013 0.000 1.437 4180 G CA -0.555 44.545 45.100 0.000 0.000 0.872 4180 G HN 0.569 nan 8.290 nan 0.000 0.566 4181 G N -0.256 108.553 108.800 0.015 0.000 2.574 4181 G HA2 0.114 4.073 3.960 -0.000 0.000 0.282 4181 G HA3 0.114 4.073 3.960 -0.000 0.000 0.282 4181 G C 0.942 175.842 174.900 0.001 0.000 1.257 4181 G CA 1.151 46.254 45.100 0.005 0.000 0.956 4181 G HN 2.243 nan 8.290 nan 0.000 0.560 4182 S N 0.439 116.125 115.700 -0.023 0.000 2.993 4182 S HA 0.249 4.719 4.470 -0.000 0.000 0.257 4182 S C -0.444 174.125 174.600 -0.051 0.000 0.997 4182 S CA 0.095 58.262 58.200 -0.055 0.000 1.191 4182 S CB 0.518 63.647 63.200 -0.119 0.000 1.143 4182 S HN 0.634 nan 8.310 nan 0.000 0.655 4183 D N 2.658 123.045 120.400 -0.021 0.000 2.424 4183 D HA 0.403 5.042 4.640 -0.000 0.000 0.244 4183 D C 0.787 177.092 176.300 0.009 0.000 1.134 4183 D CA 0.503 54.497 54.000 -0.010 0.000 0.881 4183 D CB 0.800 41.603 40.800 0.004 0.000 1.191 4183 D HN 0.305 nan 8.370 nan 0.000 0.445 4184 G N 0.225 109.031 108.800 0.010 0.000 2.580 4184 G HA2 0.510 4.469 3.960 -0.000 0.000 0.278 4184 G HA3 0.510 4.469 3.960 -0.000 0.000 0.278 4184 G C -0.100 174.846 174.900 0.076 0.000 1.212 4184 G CA -0.408 44.720 45.100 0.047 0.000 0.939 4184 G HN 0.746 nan 8.290 nan 0.000 0.513 4185 C N -2.019 117.351 119.300 0.115 0.000 3.241 4185 C HA 0.765 5.224 4.460 -0.000 0.000 0.312 4185 C C 0.289 175.368 174.990 0.149 0.000 1.350 4185 C CA -1.129 57.960 59.018 0.120 0.000 1.415 4185 C CB 1.521 29.336 27.740 0.125 0.000 1.770 4185 C HN 0.716 nan 8.230 nan 0.000 0.466 4186 K N 0.260 120.721 120.400 0.102 0.000 2.413 4186 K HA 0.467 4.787 4.320 -0.000 0.000 0.204 4186 K C -0.286 176.303 176.600 -0.019 0.000 1.041 4186 K CA 0.153 56.488 56.287 0.079 0.000 1.082 4186 K CB 1.381 33.914 32.500 0.055 0.000 0.871 4186 K HN 0.530 nan 8.250 nan 0.000 0.535 4187 V N 1.645 121.533 119.914 -0.043 0.000 2.971 4187 V HA 0.371 4.491 4.120 -0.000 0.000 0.309 4187 V C -2.874 173.093 176.094 -0.213 0.000 1.130 4187 V CA -2.783 59.387 62.300 -0.217 0.000 0.964 4187 V CB 2.378 34.132 31.823 -0.115 0.000 1.029 4187 V HN -0.083 nan 8.190 nan 0.000 0.427 4188 P HA 0.192 nan 4.420 nan 0.000 0.262 4188 P C -0.874 176.606 177.300 0.300 0.000 1.182 4188 P CA 0.436 63.410 63.100 -0.209 0.000 0.761 4188 P CB 0.135 31.418 31.700 -0.695 0.000 0.795 4189 M N 2.313 122.191 119.600 0.463 0.000 2.530 4189 M HA 0.341 4.821 4.480 -0.000 0.000 0.307 4189 M C 0.211 176.548 176.300 0.062 0.000 1.161 4189 M CA -0.935 54.521 55.300 0.260 0.000 0.903 4189 M CB 2.065 34.751 32.600 0.143 0.000 1.711 4189 M HN 0.176 nan 8.290 nan 0.000 0.451 4190 K N 1.725 121.885 120.400 -0.399 0.000 2.295 4190 K HA 0.466 4.785 4.320 -0.000 0.000 0.270 4190 K C -0.408 175.996 176.600 -0.326 0.000 1.011 4190 K CA -0.122 55.745 56.287 -0.699 0.000 0.953 4190 K CB 0.817 32.803 32.500 -0.856 0.000 0.956 4190 K HN 0.562 nan 8.250 nan 0.000 0.477 4191 I N 3.569 123.960 120.570 -0.299 0.000 2.276 4191 I HA -0.014 4.156 4.170 -0.000 0.000 0.290 4191 I C 0.599 176.549 176.117 -0.277 0.000 1.109 4191 I CA -0.264 60.890 61.300 -0.244 0.000 1.229 4191 I CB 0.577 38.430 38.000 -0.246 0.000 1.452 4191 I HN 0.576 nan 8.210 nan 0.000 0.497 4192 D N 2.624 122.877 120.400 -0.245 0.000 2.221 4192 D HA -0.157 4.483 4.640 -0.000 0.000 0.204 4192 D C 2.142 178.321 176.300 -0.201 0.000 0.982 4192 D CA 1.557 55.425 54.000 -0.220 0.000 0.857 4192 D CB 0.197 40.892 40.800 -0.175 0.000 0.934 4192 D HN 0.588 nan 8.370 nan 0.000 0.475 4193 S N -0.002 115.569 115.700 -0.216 0.000 2.507 4193 S HA -0.032 4.438 4.470 -0.000 0.000 0.235 4193 S C 1.916 176.367 174.600 -0.248 0.000 0.988 4193 S CA 0.283 58.360 58.200 -0.206 0.000 0.944 4193 S CB -0.303 62.773 63.200 -0.206 0.000 0.762 4193 S HN 0.238 nan 8.310 nan 0.000 0.526 4194 L N 1.154 122.204 121.223 -0.290 0.000 2.607 4194 L HA 0.190 4.530 4.340 -0.000 0.000 0.228 4194 L C 0.426 177.170 176.870 -0.210 0.000 1.123 4194 L CA -0.061 54.595 54.840 -0.308 0.000 0.890 4194 L CB -0.326 41.529 42.059 -0.340 0.000 1.103 4194 L HN 0.189 nan 8.230 nan 0.000 0.468 4195 T N 0.416 114.862 114.554 -0.180 0.000 2.916 4195 T HA 0.289 4.639 4.350 -0.000 0.000 0.303 4195 T C 1.179 175.823 174.700 -0.094 0.000 1.025 4195 T CA 0.893 62.914 62.100 -0.132 0.000 1.142 4195 T CB 1.033 69.820 68.868 -0.136 0.000 0.947 4195 T HN 0.532 nan 8.240 nan 0.000 0.544 4196 G N 2.311 111.075 108.800 -0.060 0.000 2.179 4196 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.260 4196 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.260 4196 G C 0.708 175.588 174.900 -0.033 0.000 0.977 4196 G CA 0.119 45.197 45.100 -0.037 0.000 0.641 4196 G HN 0.680 nan 8.290 nan 0.000 0.533 4197 L N 0.358 121.549 121.223 -0.053 0.000 2.592 4197 L HA 0.390 4.730 4.340 -0.000 0.000 0.227 4197 L C 2.042 178.909 176.870 -0.006 0.000 1.127 4197 L CA 0.634 55.449 54.840 -0.042 0.000 0.884 4197 L CB -0.092 41.898 42.059 -0.116 0.000 1.065 4197 L HN 0.976 nan 8.230 nan 0.000 0.457 4198 G N 1.118 109.918 108.800 -0.000 0.000 2.225 4198 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.264 4198 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.264 4198 G C 0.207 175.128 174.900 0.036 0.000 1.060 4198 G CA 0.045 45.160 45.100 0.024 0.000 0.833 4198 G HN 0.093 nan 8.290 nan 0.000 0.498 4199 V N -0.028 119.899 119.914 0.021 0.000 2.617 4199 V HA 0.194 4.314 4.120 -0.000 0.000 0.304 4199 V C 1.840 177.973 176.094 0.064 0.000 1.040 4199 V CA 0.966 63.294 62.300 0.046 0.000 1.149 4199 V CB 1.341 33.183 31.823 0.032 0.000 0.914 4199 V HN 1.116 nan 8.190 nan 0.000 0.487 4200 V N 1.029 120.988 119.914 0.075 0.000 3.604 4200 V HA 0.510 4.630 4.120 -0.000 0.000 0.277 4200 V C 0.246 176.381 176.094 0.069 0.000 1.399 4200 V CA 0.149 62.490 62.300 0.068 0.000 1.034 4200 V CB 0.198 32.057 31.823 0.060 0.000 0.824 4200 V HN 0.701 nan 8.190 nan 0.000 0.439 4201 K N 1.247 121.693 120.400 0.078 0.000 2.543 4201 K HA 0.681 5.001 4.320 -0.000 0.000 0.255 4201 K C -1.147 175.499 176.600 0.077 0.000 0.934 4201 K CA -0.134 56.192 56.287 0.065 0.000 0.810 4201 K CB 2.612 35.141 32.500 0.049 0.000 1.315 4201 K HN 0.320 nan 8.250 nan 0.000 0.433 4202 V N -0.877 119.068 119.914 0.051 0.000 2.864 4202 V HA 0.785 4.904 4.120 -0.000 0.000 0.314 4202 V C -0.882 175.183 176.094 -0.048 0.000 1.073 4202 V CA -0.483 61.837 62.300 0.033 0.000 0.956 4202 V CB 1.832 33.691 31.823 0.059 0.000 1.023 4202 V HN 0.855 nan 8.190 nan 0.000 0.435 4203 E N 1.120 121.249 120.200 -0.119 0.000 2.413 4203 E HA 0.616 4.966 4.350 -0.000 0.000 0.277 4203 E C -1.818 174.579 176.600 -0.338 0.000 0.958 4203 E CA -0.670 55.608 56.400 -0.202 0.000 0.779 4203 E CB 2.409 32.000 29.700 -0.182 0.000 1.278 4203 E HN 0.839 nan 8.360 nan 0.000 0.456 4204 C N 1.517 120.586 119.300 -0.385 0.000 2.455 4204 C HA 0.795 5.255 4.460 -0.000 0.000 0.320 4204 C C 0.762 175.364 174.990 -0.648 0.000 1.226 4204 C CA -0.410 58.297 59.018 -0.519 0.000 1.569 4204 C CB 0.698 28.220 27.740 -0.363 0.000 2.200 4204 C HN 0.874 nan 8.230 nan 0.000 0.491 4205 G N 0.737 108.851 108.800 -1.144 0.000 2.828 4205 G HA2 0.520 4.480 3.960 -0.000 0.000 0.244 4205 G HA3 0.520 4.480 3.960 -0.000 0.000 0.244 4205 G C -0.402 174.216 174.900 -0.470 0.000 1.365 4205 G CA -0.171 44.359 45.100 -0.950 0.000 1.041 4205 G HN 0.742 nan 8.290 nan 0.000 0.560 4206 S N 0.243 115.922 115.700 -0.036 0.000 2.443 4206 S HA 0.224 4.694 4.470 -0.000 0.000 0.284 4206 S C 0.512 175.215 174.600 0.171 0.000 1.206 4206 S CA 0.186 58.431 58.200 0.076 0.000 1.074 4206 S CB -0.140 63.138 63.200 0.130 0.000 0.963 4206 S HN 0.486 nan 8.310 nan 0.000 0.501 4207 Q N 1.195 121.033 119.800 0.062 0.000 2.481 4207 Q HA -0.227 4.112 4.340 -0.000 0.000 0.258 4207 Q C -0.482 175.617 176.000 0.166 0.000 0.961 4207 Q CA 1.592 57.452 55.803 0.095 0.000 1.121 4207 Q CB -2.613 26.163 28.738 0.064 0.000 1.503 4207 Q HN 0.795 nan 8.270 nan 0.000 0.544 4208 F N -3.262 116.617 119.950 -0.117 0.000 2.685 4208 F HA 0.838 5.365 4.527 -0.001 0.000 0.315 4208 F C -0.546 175.050 175.800 -0.341 0.000 1.126 4208 F CA -1.050 56.836 58.000 -0.189 0.000 0.950 4208 F CB 1.442 40.375 39.000 -0.111 0.000 1.360 4208 F HN -0.220 nan 8.300 nan 0.000 0.469 4209 S N 0.829 116.205 115.700 -0.540 0.000 2.570 4209 S HA 0.861 5.330 4.470 -0.000 0.000 0.286 4209 S C -1.431 172.579 174.600 -0.983 0.000 1.099 4209 S CA -0.726 56.866 58.200 -1.012 0.000 0.913 4209 S CB 2.130 64.338 63.200 -1.653 0.000 1.085 4209 S HN 0.647 nan 8.310 nan 0.000 0.480 4210 V N 1.069 120.579 119.914 -0.673 0.000 2.888 4210 V HA 0.914 5.034 4.120 -0.000 0.000 0.309 4210 V C -0.611 175.507 176.094 0.040 0.000 1.114 4210 V CA -0.671 61.527 62.300 -0.170 0.000 0.940 4210 V CB 1.775 33.582 31.823 -0.026 0.000 1.021 4210 V HN 1.051 nan 8.190 nan 0.000 0.426 4211 A N 3.607 126.637 122.820 0.351 0.000 2.414 4211 A HA 0.949 5.269 4.320 -0.000 0.000 0.306 4211 A C -1.651 176.127 177.584 0.324 0.000 1.054 4211 A CA -0.562 51.680 52.037 0.341 0.000 0.724 4211 A CB 1.794 21.041 19.000 0.412 0.000 1.267 4211 A HN 0.967 nan 8.150 nan 0.000 0.418 4212 L N 1.961 123.316 121.223 0.219 0.000 2.341 4212 L HA 0.781 5.120 4.340 -0.000 0.000 0.278 4212 L C 0.409 177.379 176.870 0.166 0.000 1.005 4212 L CA 0.222 55.179 54.840 0.194 0.000 0.818 4212 L CB 1.994 44.132 42.059 0.130 0.000 1.259 4212 L HN 0.902 nan 8.230 nan 0.000 0.418 4213 T N 0.501 115.161 114.554 0.177 0.000 2.943 4213 T HA 0.334 4.684 4.350 -0.000 0.000 0.284 4213 T C 0.949 175.707 174.700 0.095 0.000 1.015 4213 T CA -0.276 61.904 62.100 0.133 0.000 1.042 4213 T CB 1.412 70.376 68.868 0.161 0.000 1.055 4213 T HN 0.694 nan 8.240 nan 0.000 0.500 4214 K N 1.320 121.764 120.400 0.074 0.000 2.113 4214 K HA -0.173 4.147 4.320 -0.000 0.000 0.208 4214 K C 2.272 178.906 176.600 0.056 0.000 1.047 4214 K CA 2.274 58.596 56.287 0.058 0.000 0.928 4214 K CB -0.820 31.709 32.500 0.048 0.000 0.716 4214 K HN 0.724 nan 8.250 nan 0.000 0.446 4215 S N -1.489 114.249 115.700 0.064 0.000 2.474 4215 S HA 0.056 4.525 4.470 -0.000 0.000 0.235 4215 S C 1.493 176.124 174.600 0.051 0.000 0.997 4215 S CA 0.696 58.929 58.200 0.055 0.000 0.949 4215 S CB -0.326 62.909 63.200 0.059 0.000 0.766 4215 S HN 0.655 nan 8.310 nan 0.000 0.517 4216 G N 0.327 109.165 108.800 0.064 0.000 2.163 4216 G HA2 0.013 3.973 3.960 -0.000 0.000 0.213 4216 G HA3 0.013 3.973 3.960 -0.000 0.000 0.213 4216 G C 0.137 175.066 174.900 0.047 0.000 0.991 4216 G CA -0.149 44.983 45.100 0.052 0.000 0.653 4216 G HN 1.207 nan 8.290 nan 0.000 0.518 4217 A N -0.280 122.586 122.820 0.077 0.000 2.340 4217 A HA 0.760 5.080 4.320 -0.000 0.000 0.268 4217 A C 0.308 177.953 177.584 0.102 0.000 1.100 4217 A CA 0.113 52.176 52.037 0.044 0.000 0.803 4217 A CB 1.278 20.329 19.000 0.086 0.000 1.043 4217 A HN 1.138 nan 8.150 nan 0.000 0.488 4218 V N 2.391 122.305 119.914 -0.001 0.000 2.459 4218 V HA 0.372 4.492 4.120 -0.000 0.000 0.295 4218 V C -1.042 175.057 176.094 0.008 0.000 1.029 4218 V CA -0.238 62.127 62.300 0.108 0.000 0.874 4218 V CB 0.936 32.824 31.823 0.108 0.000 0.985 4218 V HN 0.781 nan 8.190 nan 0.000 0.438 4219 Y N 2.306 122.750 120.300 0.240 0.000 2.377 4219 Y HA 0.670 5.219 4.550 -0.000 0.000 0.339 4219 Y C 0.669 176.865 175.900 0.493 0.000 1.011 4219 Y CA -0.575 57.737 58.100 0.353 0.000 1.093 4219 Y CB 2.363 41.042 38.460 0.366 0.000 1.201 4219 Y HN 0.723 nan 8.280 nan 0.000 0.455 4220 T N -0.799 114.156 114.554 0.668 0.000 2.906 4220 T HA 0.765 5.115 4.350 -0.000 0.000 0.295 4220 T C -1.275 173.916 174.700 0.818 0.000 1.061 4220 T CA -0.867 61.593 62.100 0.601 0.000 1.000 4220 T CB 1.626 70.726 68.868 0.387 0.000 1.103 4220 T HN 0.793 nan 8.240 nan 0.000 0.486 4221 W N -0.433 121.069 121.300 0.336 0.000 3.146 4221 W HA 0.758 5.418 4.660 0.000 0.000 0.319 4221 W C -0.125 176.556 176.519 0.270 0.000 1.258 4221 W CA -0.505 56.993 57.345 0.256 0.000 1.189 4221 W CB 0.486 30.053 29.460 0.179 0.000 1.412 4221 W HN 1.421 nan 8.180 nan 0.000 0.567 4222 G N 0.811 109.828 108.800 0.362 0.000 2.297 4222 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.209 4222 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.209 4222 G C -1.186 173.855 174.900 0.235 0.000 1.267 4222 G CA -0.696 44.559 45.100 0.257 0.000 1.127 4222 G HN 0.842 nan 8.290 nan 0.000 0.498 4223 K N 0.953 121.436 120.400 0.138 0.000 2.451 4223 K HA 0.438 4.758 4.320 -0.000 0.000 0.280 4223 K C 1.476 178.099 176.600 0.039 0.000 1.020 4223 K CA 0.829 57.105 56.287 -0.018 0.000 1.008 4223 K CB 0.428 32.685 32.500 -0.405 0.000 0.917 4223 K HN 0.896 nan 8.250 nan 0.000 0.478 4224 G N 3.288 112.197 108.800 0.182 0.000 2.887 4224 G HA2 -0.054 3.905 3.960 -0.000 0.000 0.211 4224 G HA3 -0.054 3.905 3.960 -0.000 0.000 0.211 4224 G C -0.306 174.430 174.900 -0.274 0.000 1.152 4224 G CA -0.236 44.818 45.100 -0.078 0.000 0.769 4224 G HN 0.677 nan 8.290 nan 0.000 0.541 4225 D N 0.249 120.443 120.400 -0.342 0.000 2.525 4225 D HA 0.140 4.779 4.640 -0.000 0.000 0.235 4225 D C 0.321 176.280 176.300 -0.569 0.000 1.137 4225 D CA 0.435 54.044 54.000 -0.652 0.000 0.868 4225 D CB 0.076 40.335 40.800 -0.902 0.000 1.180 4225 D HN 0.323 nan 8.370 nan 0.000 0.465 4226 Y N 0.851 120.984 120.300 -0.278 0.000 4.668 4226 Y HA -0.324 4.226 4.550 0.000 0.000 0.234 4226 Y C 0.902 176.755 175.900 -0.079 0.000 1.056 4226 Y CA 0.939 58.944 58.100 -0.157 0.000 2.025 4226 Y CB -2.839 35.588 38.460 -0.055 0.000 1.613 4226 Y HN 0.768 nan 8.280 nan 0.000 0.653 4227 H N -2.185 116.911 119.070 0.044 0.000 3.109 4227 H HA -0.233 4.323 4.556 -0.000 0.000 0.245 4227 H C 1.792 177.154 175.328 0.057 0.000 1.187 4227 H CA 1.277 57.352 56.048 0.044 0.000 1.136 4227 H CB -1.176 28.637 29.762 0.085 0.000 1.243 4227 H HN 0.783 nan 8.280 nan 0.000 0.328 4228 R N 1.220 121.693 120.500 -0.046 0.000 2.159 4228 R HA -0.063 4.277 4.340 -0.000 0.000 0.237 4228 R C 1.886 178.020 176.300 -0.277 0.000 1.131 4228 R CA 1.818 57.747 56.100 -0.286 0.000 0.982 4228 R CB -0.389 29.485 30.300 -0.710 0.000 0.868 4228 R HN 0.345 nan 8.270 nan 0.000 0.453 4229 L N 0.125 121.246 121.223 -0.170 0.000 2.341 4229 L HA 0.219 4.559 4.340 -0.000 0.000 0.214 4229 L C 1.350 178.069 176.870 -0.252 0.000 1.115 4229 L CA 0.668 55.452 54.840 -0.094 0.000 0.820 4229 L CB -0.199 41.900 42.059 0.067 0.000 0.944 4229 L HN 0.606 nan 8.230 nan 0.000 0.452 4230 G N -0.358 108.283 108.800 -0.265 0.000 2.143 4230 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.248 4230 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.248 4230 G C 0.559 175.050 174.900 -0.682 0.000 0.991 4230 G CA 0.253 44.865 45.100 -0.813 0.000 0.689 4230 G HN 0.476 nan 8.290 nan 0.000 0.522 4231 H N -0.181 118.789 119.070 -0.167 0.000 2.553 4231 H HA 0.304 4.860 4.556 -0.000 0.000 0.265 4231 H C 2.180 177.461 175.328 -0.079 0.000 0.964 4231 H CA 1.015 56.988 56.048 -0.126 0.000 1.156 4231 H CB 0.470 30.193 29.762 -0.065 0.000 1.411 4231 H HN 1.409 nan 8.280 nan 0.000 0.558 4232 G N 1.371 110.192 108.800 0.034 0.000 2.131 4232 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.223 4232 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.223 4232 G C 0.220 175.173 174.900 0.088 0.000 0.990 4232 G CA 0.456 45.568 45.100 0.020 0.000 0.671 4232 G HN 0.680 nan 8.290 nan 0.000 0.521 4233 S N -1.255 114.546 115.700 0.169 0.000 2.615 4233 S HA 0.592 5.061 4.470 -0.000 0.000 0.269 4233 S C -0.151 174.497 174.600 0.079 0.000 1.161 4233 S CA 0.392 58.683 58.200 0.152 0.000 0.817 4233 S CB 1.679 64.910 63.200 0.051 0.000 1.131 4233 S HN 0.613 nan 8.310 nan 0.000 0.467 4234 D N -0.267 120.081 120.400 -0.087 0.000 2.358 4234 D HA 0.207 4.847 4.640 -0.000 0.000 0.224 4234 D C -0.584 175.549 176.300 -0.278 0.000 1.123 4234 D CA -0.202 53.620 54.000 -0.297 0.000 0.833 4234 D CB -0.489 40.012 40.800 -0.498 0.000 0.946 4234 D HN 0.401 nan 8.370 nan 0.000 0.505 4235 D N 0.941 121.232 120.400 -0.183 0.000 2.443 4235 D HA 0.031 4.670 4.640 -0.000 0.000 0.239 4235 D C 0.273 176.470 176.300 -0.172 0.000 1.136 4235 D CA 0.148 54.014 54.000 -0.223 0.000 0.879 4235 D CB 0.306 41.045 40.800 -0.101 0.000 1.195 4235 D HN 0.342 nan 8.370 nan 0.000 0.443 4236 H N -0.543 118.539 119.070 0.021 0.000 2.871 4236 H HA 0.303 4.859 4.556 -0.000 0.000 0.355 4236 H C -0.195 175.181 175.328 0.081 0.000 1.092 4236 H CA -0.432 55.660 56.048 0.073 0.000 1.420 4236 H CB 0.673 30.523 29.762 0.147 0.000 1.400 4236 H HN -0.033 nan 8.280 nan 0.000 0.604 4237 V N 3.871 123.936 119.914 0.251 0.000 2.407 4237 V HA 0.209 4.329 4.120 -0.000 0.000 0.291 4237 V C 0.582 176.828 176.094 0.253 0.000 1.018 4237 V CA -0.607 61.807 62.300 0.190 0.000 0.842 4237 V CB 1.492 33.416 31.823 0.170 0.000 0.996 4237 V HN 0.844 nan 8.190 nan 0.000 0.426 4238 R N 3.077 123.677 120.500 0.167 0.000 2.397 4238 R HA 0.390 4.730 4.340 -0.000 0.000 0.241 4238 R C 0.248 176.592 176.300 0.074 0.000 0.914 4238 R CA -0.042 56.152 56.100 0.158 0.000 1.071 4238 R CB 0.657 31.018 30.300 0.102 0.000 1.116 4238 R HN 0.537 nan 8.270 nan 0.000 0.524 4239 R N 0.359 120.868 120.500 0.014 0.000 2.771 4239 R HA 0.334 4.674 4.340 -0.000 0.000 0.274 4239 R C -2.890 173.300 176.300 -0.184 0.000 0.987 4239 R CA -2.281 53.716 56.100 -0.171 0.000 0.908 4239 R CB 1.756 31.974 30.300 -0.137 0.000 1.213 4239 R HN -0.200 nan 8.270 nan 0.000 0.468 4240 P HA -0.026 nan 4.420 nan 0.000 0.262 4240 P C -1.057 176.346 177.300 0.172 0.000 1.182 4240 P CA 0.292 63.234 63.100 -0.264 0.000 0.761 4240 P CB 0.506 31.779 31.700 -0.712 0.000 0.795 4241 R N 2.869 123.584 120.500 0.358 0.000 2.561 4241 R HA 0.264 4.604 4.340 -0.000 0.000 0.297 4241 R C -0.429 175.960 176.300 0.148 0.000 0.969 4241 R CA -0.788 55.413 56.100 0.169 0.000 0.879 4241 R CB 1.157 31.365 30.300 -0.153 0.000 1.178 4241 R HN 0.427 nan 8.270 nan 0.000 0.445 4242 Q N 2.874 122.551 119.800 -0.204 0.000 2.337 4242 Q HA 0.120 4.460 4.340 -0.000 0.000 0.270 4242 Q C -0.848 175.078 176.000 -0.124 0.000 1.002 4242 Q CA -0.259 55.211 55.803 -0.554 0.000 0.888 4242 Q CB 1.139 29.493 28.738 -0.640 0.000 1.222 4242 Q HN 0.437 nan 8.270 nan 0.000 0.400 4243 V N 5.617 125.425 119.914 -0.177 0.000 2.370 4243 V HA -0.035 4.084 4.120 -0.000 0.000 0.257 4243 V C 0.845 176.798 176.094 -0.235 0.000 1.064 4243 V CA -0.129 62.027 62.300 -0.239 0.000 0.975 4243 V CB 0.915 32.463 31.823 -0.458 0.000 1.067 4243 V HN 0.871 nan 8.190 nan 0.000 0.485 4244 Q N 3.895 123.605 119.800 -0.149 0.000 2.297 4244 Q HA -0.042 4.297 4.340 -0.000 0.000 0.204 4244 Q C 2.206 178.104 176.000 -0.170 0.000 0.962 4244 Q CA 1.188 56.908 55.803 -0.137 0.000 0.879 4244 Q CB -0.107 28.582 28.738 -0.081 0.000 0.947 4244 Q HN 0.913 nan 8.270 nan 0.000 0.462 4245 G N 0.026 108.688 108.800 -0.230 0.000 2.559 4245 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.216 4245 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.216 4245 G C 1.137 175.860 174.900 -0.294 0.000 1.126 4245 G CA 0.178 45.136 45.100 -0.236 0.000 0.778 4245 G HN 0.292 nan 8.290 nan 0.000 0.543 4246 L N 0.376 121.402 121.223 -0.327 0.000 2.728 4246 L HA 0.195 4.535 4.340 -0.000 0.000 0.238 4246 L C 1.079 177.817 176.870 -0.219 0.000 1.143 4246 L CA -0.406 54.227 54.840 -0.345 0.000 0.937 4246 L CB 0.062 41.912 42.059 -0.349 0.000 1.225 4246 L HN 0.332 nan 8.230 nan 0.000 0.507 4247 Q N 0.698 120.395 119.800 -0.173 0.000 2.308 4247 Q HA 0.119 4.459 4.340 -0.000 0.000 0.313 4247 Q C 1.060 177.007 176.000 -0.088 0.000 1.075 4247 Q CA 0.760 56.493 55.803 -0.117 0.000 0.995 4247 Q CB 0.122 28.803 28.738 -0.096 0.000 1.107 4247 Q HN 0.289 nan 8.270 nan 0.000 0.380 4248 G N 2.137 110.899 108.800 -0.064 0.000 2.168 4248 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.263 4248 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.263 4248 G C -0.362 174.517 174.900 -0.034 0.000 0.977 4248 G CA 0.287 45.364 45.100 -0.039 0.000 0.659 4248 G HN 0.548 nan 8.290 nan 0.000 0.533 4249 K N 0.151 120.514 120.400 -0.061 0.000 2.185 4249 K HA 0.417 4.737 4.320 -0.000 0.000 0.269 4249 K C -0.112 176.472 176.600 -0.027 0.000 0.987 4249 K CA -0.916 55.343 56.287 -0.046 0.000 0.865 4249 K CB 1.664 34.091 32.500 -0.123 0.000 1.090 4249 K HN 0.026 nan 8.250 nan 0.000 0.450 4250 K N 3.762 124.167 120.400 0.008 0.000 2.206 4250 K HA 0.149 4.469 4.320 -0.000 0.000 0.268 4250 K C -0.699 175.921 176.600 0.032 0.000 1.111 4250 K CA -0.445 55.853 56.287 0.019 0.000 0.955 4250 K CB -0.016 32.499 32.500 0.025 0.000 1.406 4250 K HN 0.302 nan 8.250 nan 0.000 0.427 4251 V N 6.508 126.440 119.914 0.030 0.000 2.555 4251 V HA 0.081 4.201 4.120 -0.000 0.000 0.286 4251 V C 1.635 177.760 176.094 0.052 0.000 1.044 4251 V CA 0.004 62.334 62.300 0.050 0.000 1.026 4251 V CB 0.812 32.669 31.823 0.056 0.000 0.981 4251 V HN 0.655 nan 8.190 nan 0.000 0.480 4252 I N 1.757 122.355 120.570 0.048 0.000 4.187 4252 I HA 0.724 4.894 4.170 -0.000 0.000 0.326 4252 I C 0.655 176.786 176.117 0.022 0.000 1.302 4252 I CA 0.190 61.509 61.300 0.032 0.000 1.196 4252 I CB 0.513 38.524 38.000 0.018 0.000 1.095 4252 I HN 0.536 nan 8.210 nan 0.000 0.411 4253 A N 1.419 124.255 122.820 0.026 0.000 2.547 4253 A HA 0.807 5.127 4.320 -0.000 0.000 0.297 4253 A C -1.470 176.129 177.584 0.026 0.000 1.056 4253 A CA -0.438 51.604 52.037 0.008 0.000 0.688 4253 A CB 1.875 20.851 19.000 -0.040 0.000 1.282 4253 A HN 0.314 nan 8.150 nan 0.000 0.400 4254 I N 0.637 121.216 120.570 0.014 0.000 2.802 4254 I HA 0.839 5.009 4.170 -0.000 0.000 0.298 4254 I C -0.444 175.645 176.117 -0.045 0.000 1.176 4254 I CA -0.534 60.771 61.300 0.008 0.000 1.025 4254 I CB 2.083 40.119 38.000 0.061 0.000 1.243 4254 I HN 1.189 nan 8.210 nan 0.000 0.424 4255 A N 3.681 126.442 122.820 -0.098 0.000 2.515 4255 A HA 0.890 5.210 4.320 -0.000 0.000 0.296 4255 A C -1.155 176.282 177.584 -0.244 0.000 1.094 4255 A CA -0.505 51.445 52.037 -0.146 0.000 0.718 4255 A CB 2.031 20.956 19.000 -0.124 0.000 1.307 4255 A HN 0.576 nan 8.150 nan 0.000 0.408 4256 T N 0.657 115.047 114.554 -0.274 0.000 2.881 4256 T HA 0.633 4.983 4.350 -0.000 0.000 0.290 4256 T C 0.501 174.977 174.700 -0.374 0.000 1.000 4256 T CA 0.178 62.077 62.100 -0.336 0.000 0.978 4256 T CB 1.635 70.313 68.868 -0.318 0.000 0.997 4256 T HN 1.185 nan 8.240 nan 0.000 0.443 4257 G N 0.946 109.422 108.800 -0.540 0.000 2.574 4257 G HA2 0.407 4.367 3.960 -0.000 0.000 0.248 4257 G HA3 0.407 4.367 3.960 -0.000 0.000 0.248 4257 G C 1.176 176.040 174.900 -0.061 0.000 1.422 4257 G CA -0.463 44.466 45.100 -0.285 0.000 1.051 4257 G HN 0.616 nan 8.290 nan 0.000 0.560 4258 S N -0.924 114.827 115.700 0.084 0.000 2.355 4258 S HA -0.002 4.468 4.470 -0.000 0.000 0.222 4258 S C 1.683 176.437 174.600 0.257 0.000 1.031 4258 S CA 0.943 59.218 58.200 0.125 0.000 0.993 4258 S CB -0.243 63.025 63.200 0.114 0.000 0.859 4258 S HN 0.305 nan 8.310 nan 0.000 0.453 4259 L N 1.194 122.578 121.223 0.268 0.000 3.333 4259 L HA 0.328 4.668 4.340 -0.000 0.000 0.299 4259 L C -0.074 176.909 176.870 0.189 0.000 1.256 4259 L CA -0.347 54.628 54.840 0.225 0.000 1.037 4259 L CB 0.371 42.524 42.059 0.156 0.000 1.423 4259 L HN 0.419 nan 8.230 nan 0.000 0.605 4260 H N -2.024 117.054 119.070 0.014 0.000 3.016 4260 H HA 0.548 5.103 4.556 -0.000 0.000 0.362 4260 H C -1.624 173.566 175.328 -0.231 0.000 1.233 4260 H CA -0.955 55.009 56.048 -0.140 0.000 1.124 4260 H CB 1.703 31.399 29.762 -0.110 0.000 1.850 4260 H HN -0.118 nan 8.280 nan 0.000 0.549 4261 C N 1.225 120.111 119.300 -0.690 0.000 2.707 4261 C HA 0.694 5.154 4.460 -0.000 0.000 0.313 4261 C C -0.068 174.493 174.990 -0.714 0.000 1.209 4261 C CA -0.744 57.742 59.018 -0.887 0.000 1.635 4261 C CB 1.878 28.756 27.740 -1.437 0.000 2.206 4261 C HN 0.646 nan 8.230 nan 0.000 0.485 4262 V N 2.282 121.935 119.914 -0.435 0.000 2.789 4262 V HA 0.904 5.024 4.120 -0.000 0.000 0.311 4262 V C -0.500 175.562 176.094 -0.054 0.000 1.073 4262 V CA -0.166 62.053 62.300 -0.136 0.000 0.921 4262 V CB 1.476 33.301 31.823 0.002 0.000 1.009 4262 V HN 1.288 nan 8.190 nan 0.000 0.426 4263 C N 4.603 123.973 119.300 0.116 0.000 3.241 4263 C HA 0.971 5.431 4.460 -0.000 0.000 0.312 4263 C C -0.288 174.823 174.990 0.202 0.000 1.350 4263 C CA -0.629 58.477 59.018 0.148 0.000 1.415 4263 C CB 0.717 28.580 27.740 0.205 0.000 1.770 4263 C HN 1.496 nan 8.230 nan 0.000 0.466 4264 C N 0.989 120.375 119.300 0.144 0.000 2.802 4264 C HA 0.984 5.444 4.460 -0.000 0.000 0.307 4264 C C 0.328 175.392 174.990 0.123 0.000 1.222 4264 C CA 0.272 59.375 59.018 0.142 0.000 1.580 4264 C CB 0.968 28.747 27.740 0.065 0.000 2.119 4264 C HN 1.423 nan 8.230 nan 0.000 0.479 4265 T N -1.613 113.022 114.554 0.135 0.000 2.923 4265 T HA 0.454 4.804 4.350 -0.000 0.000 0.281 4265 T C 0.690 175.427 174.700 0.062 0.000 0.995 4265 T CA -0.251 61.909 62.100 0.101 0.000 0.985 4265 T CB 1.006 69.952 68.868 0.131 0.000 1.114 4265 T HN 0.796 nan 8.240 nan 0.000 0.548 4266 E N 0.167 120.396 120.200 0.048 0.000 2.118 4266 E HA -0.150 4.200 4.350 -0.000 0.000 0.195 4266 E C 0.915 177.534 176.600 0.032 0.000 0.992 4266 E CA 1.286 57.706 56.400 0.033 0.000 0.804 4266 E CB -0.032 29.685 29.700 0.029 0.000 0.741 4266 E HN 0.589 nan 8.360 nan 0.000 0.458 4267 D N -1.007 119.417 120.400 0.041 0.000 2.328 4267 D HA 0.062 4.702 4.640 -0.000 0.000 0.226 4267 D C 0.821 177.140 176.300 0.031 0.000 1.066 4267 D CA 0.640 54.660 54.000 0.034 0.000 0.861 4267 D CB 0.833 41.654 40.800 0.035 0.000 0.912 4267 D HN 0.291 nan 8.370 nan 0.000 0.521 4268 G N 1.525 110.346 108.800 0.036 0.000 2.142 4268 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.225 4268 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.225 4268 G C -0.049 174.862 174.900 0.018 0.000 1.015 4268 G CA -0.396 44.719 45.100 0.025 0.000 0.716 4268 G HN 0.314 nan 8.290 nan 0.000 0.508 4269 E N -0.454 119.776 120.200 0.050 0.000 2.301 4269 E HA 0.514 4.864 4.350 -0.000 0.000 0.275 4269 E C 0.007 176.630 176.600 0.039 0.000 1.030 4269 E CA -0.564 55.841 56.400 0.008 0.000 0.852 4269 E CB 2.072 31.823 29.700 0.085 0.000 1.060 4269 E HN 0.130 nan 8.360 nan 0.000 0.401 4270 V N 3.642 123.497 119.914 -0.098 0.000 2.555 4270 V HA 0.349 4.469 4.120 -0.000 0.000 0.302 4270 V C -1.063 174.945 176.094 -0.142 0.000 1.038 4270 V CA -0.755 61.549 62.300 0.008 0.000 0.887 4270 V CB 0.778 32.621 31.823 0.033 0.000 0.991 4270 V HN 0.576 nan 8.190 nan 0.000 0.434 4271 Y N 1.751 122.138 120.300 0.146 0.000 2.462 4271 Y HA 0.699 5.249 4.550 -0.000 0.000 0.346 4271 Y C 0.542 176.587 175.900 0.243 0.000 0.976 4271 Y CA -0.623 57.600 58.100 0.205 0.000 1.044 4271 Y CB 2.574 41.198 38.460 0.275 0.000 1.230 4271 Y HN 0.750 nan 8.280 nan 0.000 0.455 4272 T N -1.353 113.436 114.554 0.392 0.000 2.901 4272 T HA 0.798 5.147 4.350 -0.000 0.000 0.293 4272 T C -1.265 173.710 174.700 0.459 0.000 1.084 4272 T CA -0.849 61.422 62.100 0.285 0.000 1.008 4272 T CB 1.997 71.024 68.868 0.265 0.000 1.170 4272 T HN 0.803 nan 8.240 nan 0.000 0.509 4273 W N -1.010 120.385 121.300 0.159 0.000 2.989 4273 W HA 0.749 5.409 4.660 0.000 0.000 0.344 4273 W C -0.151 176.440 176.519 0.120 0.000 1.233 4273 W CA -0.433 56.975 57.345 0.103 0.000 1.187 4273 W CB 0.339 29.828 29.460 0.048 0.000 1.443 4273 W HN 1.481 nan 8.180 nan 0.000 0.573 4274 G N 0.695 109.688 108.800 0.322 0.000 2.295 4274 G HA2 0.077 4.037 3.960 -0.000 0.000 0.195 4274 G HA3 0.077 4.037 3.960 -0.000 0.000 0.195 4274 G C -1.484 173.526 174.900 0.183 0.000 1.269 4274 G CA -0.287 44.947 45.100 0.224 0.000 1.170 4274 G HN 0.910 nan 8.290 nan 0.000 0.511 4275 D N -0.296 120.185 120.400 0.135 0.000 2.339 4275 D HA 0.557 5.196 4.640 -0.000 0.000 0.245 4275 D C 0.697 176.997 176.300 -0.000 0.000 1.115 4275 D CA -0.063 53.978 54.000 0.068 0.000 0.917 4275 D CB 0.804 41.611 40.800 0.012 0.000 1.192 4275 D HN 0.464 nan 8.370 nan 0.000 0.428 4276 N N 1.271 119.954 118.700 -0.029 0.000 2.377 4276 N HA 0.100 4.840 4.740 -0.000 0.000 0.259 4276 N C -0.332 175.125 175.510 -0.088 0.000 1.332 4276 N CA -0.158 52.861 53.050 -0.051 0.000 0.877 4276 N CB 0.397 38.880 38.487 -0.007 0.000 1.299 4276 N HN 0.283 nan 8.380 nan 0.000 0.501 4277 D N 0.265 120.589 120.400 -0.126 0.000 2.218 4277 D HA -0.074 4.566 4.640 -0.000 0.000 0.204 4277 D C 0.753 176.931 176.300 -0.203 0.000 0.976 4277 D CA 1.148 55.054 54.000 -0.157 0.000 0.853 4277 D CB 0.388 41.076 40.800 -0.187 0.000 0.939 4277 D HN 0.362 nan 8.370 nan 0.000 0.481 4278 E N -0.852 119.211 120.200 -0.228 0.000 2.501 4278 E HA 0.260 4.610 4.350 -0.000 0.000 0.201 4278 E C 1.258 177.788 176.600 -0.116 0.000 1.016 4278 E CA 0.242 56.469 56.400 -0.288 0.000 0.920 4278 E CB 0.670 30.124 29.700 -0.410 0.000 1.023 4278 E HN 0.205 nan 8.360 nan 0.000 0.474 4279 G N 2.934 111.694 108.800 -0.065 0.000 2.143 4279 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.249 4279 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.249 4279 G C 1.019 176.000 174.900 0.134 0.000 0.981 4279 G CA 0.606 45.724 45.100 0.030 0.000 0.665 4279 G HN 0.367 nan 8.290 nan 0.000 0.528 4280 Q N 0.045 119.846 119.800 0.001 0.000 2.488 4280 Q HA 0.110 4.449 4.340 -0.000 0.000 0.211 4280 Q C 2.245 178.341 176.000 0.160 0.000 0.967 4280 Q CA 1.232 56.984 55.803 -0.086 0.000 0.926 4280 Q CB -0.211 28.155 28.738 -0.620 0.000 0.992 4280 Q HN 0.637 nan 8.270 nan 0.000 0.506 4281 L N -0.167 121.182 121.223 0.210 0.000 2.446 4281 L HA 0.219 4.558 4.340 -0.000 0.000 0.219 4281 L C 1.198 178.228 176.870 0.268 0.000 1.116 4281 L CA 0.491 55.505 54.840 0.291 0.000 0.844 4281 L CB -0.283 41.861 42.059 0.141 0.000 0.970 4281 L HN 0.421 nan 8.230 nan 0.000 0.457 4282 G N 1.595 110.459 108.800 0.106 0.000 2.160 4282 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.244 4282 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.244 4282 G C 0.234 174.939 174.900 -0.326 0.000 1.022 4282 G CA 0.515 45.329 45.100 -0.477 0.000 0.741 4282 G HN 0.587 nan 8.290 nan 0.000 0.508 4283 D N -0.803 119.514 120.400 -0.139 0.000 2.424 4283 D HA 0.400 5.040 4.640 -0.000 0.000 0.220 4283 D C 1.633 177.881 176.300 -0.087 0.000 1.150 4283 D CA 0.205 54.136 54.000 -0.116 0.000 0.831 4283 D CB -0.387 40.373 40.800 -0.065 0.000 0.981 4283 D HN 1.485 nan 8.370 nan 0.000 0.500 4284 G N 0.162 108.914 108.800 -0.080 0.000 2.159 4284 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.256 4284 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.256 4284 G C 0.427 175.307 174.900 -0.033 0.000 0.977 4284 G CA 0.762 45.830 45.100 -0.053 0.000 0.652 4284 G HN 0.903 nan 8.290 nan 0.000 0.531 4285 T N -3.663 110.875 114.554 -0.027 0.000 2.831 4285 T HA 0.700 5.050 4.350 -0.000 0.000 0.287 4285 T C 0.704 175.392 174.700 -0.019 0.000 1.070 4285 T CA 0.773 62.860 62.100 -0.022 0.000 1.010 4285 T CB 1.768 70.624 68.868 -0.020 0.000 1.264 4285 T HN 1.019 nan 8.240 nan 0.000 0.532 4286 T N -0.874 113.665 114.554 -0.025 0.000 3.293 4286 T HA 0.351 4.701 4.350 -0.000 0.000 0.276 4286 T C -0.237 174.446 174.700 -0.028 0.000 1.003 4286 T CA -0.752 61.326 62.100 -0.035 0.000 0.916 4286 T CB -0.751 68.084 68.868 -0.055 0.000 1.134 4286 T HN 0.517 nan 8.240 nan 0.000 0.530 4287 N N 2.325 121.016 118.700 -0.014 0.000 2.455 4287 N HA 0.569 5.308 4.740 -0.000 0.000 0.280 4287 N C 0.137 175.654 175.510 0.012 0.000 1.055 4287 N CA -0.335 52.713 53.050 -0.004 0.000 0.961 4287 N CB 1.574 40.057 38.487 -0.006 0.000 1.121 4287 N HN 0.539 nan 8.380 nan 0.000 0.476 4288 A N 2.491 125.329 122.820 0.030 0.000 2.507 4288 A HA 0.246 4.565 4.320 -0.000 0.000 0.235 4288 A C 0.297 177.901 177.584 0.033 0.000 1.070 4288 A CA 0.172 52.248 52.037 0.064 0.000 0.768 4288 A CB -0.068 19.017 19.000 0.141 0.000 1.011 4288 A HN 0.705 nan 8.150 nan 0.000 0.502 4289 I N 1.461 122.071 120.570 0.068 0.000 2.389 4289 I HA 0.153 4.323 4.170 -0.000 0.000 0.288 4289 I C 1.008 177.148 176.117 0.038 0.000 0.999 4289 I CA -0.184 61.146 61.300 0.050 0.000 1.129 4289 I CB 1.818 39.889 38.000 0.118 0.000 1.288 4289 I HN 0.874 nan 8.210 nan 0.000 0.444 4290 Q N 4.511 124.232 119.800 -0.132 0.000 2.172 4290 Q HA 0.087 4.427 4.340 -0.000 0.000 0.200 4290 Q C 0.242 176.186 176.000 -0.093 0.000 0.964 4290 Q CA 0.974 56.628 55.803 -0.248 0.000 0.855 4290 Q CB 0.349 28.837 28.738 -0.416 0.000 0.918 4290 Q HN 0.541 nan 8.270 nan 0.000 0.444 4291 R N 0.046 120.500 120.500 -0.077 0.000 2.795 4291 R HA 0.365 4.704 4.340 -0.000 0.000 0.275 4291 R C -2.742 173.516 176.300 -0.069 0.000 0.981 4291 R CA -2.293 53.704 56.100 -0.171 0.000 0.917 4291 R CB 1.494 31.712 30.300 -0.137 0.000 1.202 4291 R HN -0.168 nan 8.270 nan 0.000 0.469 4292 P HA -0.051 nan 4.420 nan 0.000 0.262 4292 P C -1.105 176.374 177.300 0.299 0.000 1.182 4292 P CA 0.405 63.591 63.100 0.142 0.000 0.761 4292 P CB 0.501 32.108 31.700 -0.155 0.000 0.795 4293 R N 3.250 123.992 120.500 0.404 0.000 2.621 4293 R HA 0.448 4.788 4.340 -0.000 0.000 0.292 4293 R C -0.933 175.415 176.300 0.080 0.000 0.969 4293 R CA -1.149 55.094 56.100 0.239 0.000 0.887 4293 R CB 0.836 31.209 30.300 0.120 0.000 1.180 4293 R HN 0.259 nan 8.270 nan 0.000 0.450 4294 L N 4.143 125.251 121.223 -0.191 0.000 2.490 4294 L HA 0.092 4.432 4.340 -0.000 0.000 0.274 4294 L C -0.665 176.039 176.870 -0.276 0.000 1.201 4294 L CA 0.507 55.019 54.840 -0.548 0.000 0.869 4294 L CB 1.175 42.977 42.059 -0.428 0.000 1.123 4294 L HN 0.397 nan 8.230 nan 0.000 0.484 4295 V N 7.417 127.160 119.914 -0.285 0.000 2.370 4295 V HA 0.157 4.276 4.120 -0.000 0.000 0.257 4295 V C 1.406 177.346 176.094 -0.256 0.000 1.064 4295 V CA 0.402 62.556 62.300 -0.244 0.000 0.975 4295 V CB -0.086 31.580 31.823 -0.262 0.000 1.067 4295 V HN 1.066 nan 8.190 nan 0.000 0.485 4296 A N 5.060 127.751 122.820 -0.216 0.000 1.908 4296 A HA -0.150 4.170 4.320 -0.000 0.000 0.218 4296 A C 2.315 179.776 177.584 -0.204 0.000 1.181 4296 A CA 2.057 53.984 52.037 -0.184 0.000 0.627 4296 A CB -0.361 18.553 19.000 -0.143 0.000 0.818 4296 A HN 1.021 nan 8.150 nan 0.000 0.445 4297 A N -0.844 121.823 122.820 -0.255 0.000 2.121 4297 A HA 0.146 4.465 4.320 -0.000 0.000 0.218 4297 A C 1.860 179.245 177.584 -0.332 0.000 1.154 4297 A CA 1.166 53.041 52.037 -0.269 0.000 0.679 4297 A CB -0.424 18.395 19.000 -0.300 0.000 0.795 4297 A HN 0.478 nan 8.150 nan 0.000 0.458 4298 L N -0.296 120.715 121.223 -0.353 0.000 2.592 4298 L HA 0.055 4.395 4.340 -0.000 0.000 0.227 4298 L C 0.325 177.066 176.870 -0.215 0.000 1.127 4298 L CA -0.285 54.345 54.840 -0.350 0.000 0.884 4298 L CB -0.121 41.745 42.059 -0.322 0.000 1.065 4298 L HN 0.310 nan 8.230 nan 0.000 0.457 4299 Q N 0.932 120.625 119.800 -0.180 0.000 2.274 4299 Q HA 0.140 4.480 4.340 -0.000 0.000 0.280 4299 Q C 1.180 177.127 176.000 -0.089 0.000 1.047 4299 Q CA 1.082 56.812 55.803 -0.122 0.000 0.907 4299 Q CB 0.952 29.623 28.738 -0.111 0.000 1.171 4299 Q HN 0.441 nan 8.270 nan 0.000 0.381 4300 G N 3.129 111.895 108.800 -0.057 0.000 2.195 4300 G HA2 -0.244 3.715 3.960 -0.000 0.000 0.246 4300 G HA3 -0.244 3.715 3.960 -0.000 0.000 0.246 4300 G C 0.726 175.619 174.900 -0.011 0.000 0.984 4300 G CA 0.074 45.157 45.100 -0.029 0.000 0.633 4300 G HN 0.483 nan 8.290 nan 0.000 0.525 4301 K N 0.701 121.085 120.400 -0.027 0.000 2.444 4301 K HA 0.186 4.506 4.320 -0.000 0.000 0.193 4301 K C 1.193 177.832 176.600 0.065 0.000 1.024 4301 K CA 0.316 56.617 56.287 0.025 0.000 1.077 4301 K CB 0.098 32.574 32.500 -0.040 0.000 0.833 4301 K HN 0.405 nan 8.250 nan 0.000 0.517 4302 K N 0.515 120.935 120.400 0.033 0.000 3.096 4302 K HA -0.132 4.187 4.320 -0.000 0.000 0.266 4302 K C -0.374 176.251 176.600 0.043 0.000 1.043 4302 K CA 0.241 56.551 56.287 0.038 0.000 0.758 4302 K CB -2.504 30.023 32.500 0.046 0.000 1.260 4302 K HN -0.010 nan 8.250 nan 0.000 0.481 4303 V N 2.376 122.314 119.914 0.039 0.000 2.585 4303 V HA -0.046 4.074 4.120 -0.000 0.000 0.296 4303 V C 1.404 177.478 176.094 -0.033 0.000 1.035 4303 V CA 0.720 63.037 62.300 0.028 0.000 1.084 4303 V CB 0.948 32.803 31.823 0.054 0.000 0.953 4303 V HN 0.528 nan 8.190 nan 0.000 0.483 4304 N N 3.210 121.838 118.700 -0.120 0.000 2.167 4304 N HA 0.149 4.889 4.740 -0.000 0.000 0.234 4304 N C -0.079 175.256 175.510 -0.292 0.000 1.312 4304 N CA -0.414 52.548 53.050 -0.147 0.000 0.861 4304 N CB 0.697 39.128 38.487 -0.094 0.000 1.217 4304 N HN 0.429 nan 8.380 nan 0.000 0.504 4305 R N 0.657 120.851 120.500 -0.509 0.000 2.604 4305 R HA 0.594 4.933 4.340 -0.000 0.000 0.281 4305 R C -1.093 174.770 176.300 -0.728 0.000 1.020 4305 R CA -0.677 54.897 56.100 -0.878 0.000 0.899 4305 R CB 2.347 31.461 30.300 -1.976 0.000 1.205 4305 R HN 0.068 nan 8.270 nan 0.000 0.450 4306 V N -1.710 117.954 119.914 -0.418 0.000 3.007 4306 V HA 1.039 5.159 4.120 -0.000 0.000 0.311 4306 V C -0.855 175.256 176.094 0.030 0.000 1.120 4306 V CA -0.940 61.304 62.300 -0.093 0.000 0.980 4306 V CB 2.207 34.020 31.823 -0.017 0.000 1.033 4306 V HN 0.935 nan 8.190 nan 0.000 0.429 4307 A N 1.298 124.197 122.820 0.131 0.000 2.606 4307 A HA 0.943 5.263 4.320 -0.000 0.000 0.293 4307 A C -0.905 176.647 177.584 -0.054 0.000 1.082 4307 A CA -0.362 51.732 52.037 0.094 0.000 0.685 4307 A CB 1.694 20.851 19.000 0.262 0.000 1.284 4307 A HN 1.452 nan 8.150 nan 0.000 0.408 4308 C N -0.518 118.711 119.300 -0.119 0.000 3.080 4308 C HA 0.965 5.425 4.460 -0.000 0.000 0.307 4308 C C 0.971 175.787 174.990 -0.289 0.000 1.311 4308 C CA 0.124 59.006 59.018 -0.228 0.000 1.533 4308 C CB 1.769 29.324 27.740 -0.308 0.000 1.970 4308 C HN 1.388 nan 8.230 nan 0.000 0.467 4309 G N 0.328 108.760 108.800 -0.613 0.000 3.209 4309 G HA2 0.511 4.471 3.960 -0.000 0.000 0.236 4309 G HA3 0.511 4.471 3.960 -0.000 0.000 0.236 4309 G C 1.008 175.666 174.900 -0.403 0.000 1.329 4309 G CA 0.538 45.242 45.100 -0.661 0.000 1.015 4309 G HN 0.971 nan 8.290 nan 0.000 0.571 4310 S N -0.687 114.938 115.700 -0.124 0.000 2.372 4310 S HA -0.010 4.460 4.470 -0.000 0.000 0.227 4310 S C 1.490 176.166 174.600 0.126 0.000 1.044 4310 S CA 1.964 60.204 58.200 0.067 0.000 1.050 4310 S CB -0.251 63.048 63.200 0.165 0.000 0.901 4310 S HN 1.730 nan 8.310 nan 0.000 0.447 4311 A N 1.321 124.251 122.820 0.183 0.000 2.897 4311 A HA 0.485 4.805 4.320 -0.000 0.000 0.230 4311 A C -0.005 177.657 177.584 0.131 0.000 0.896 4311 A CA -0.689 51.414 52.037 0.110 0.000 1.114 4311 A CB 0.058 19.117 19.000 0.099 0.000 1.230 4311 A HN 0.753 nan 8.150 nan 0.000 0.481 4312 H N -2.607 116.451 119.070 -0.021 0.000 3.017 4312 H HA 0.809 5.366 4.556 0.000 0.000 0.346 4312 H C -1.385 173.846 175.328 -0.161 0.000 1.286 4312 H CA -0.710 55.268 56.048 -0.116 0.000 1.120 4312 H CB 1.072 30.801 29.762 -0.054 0.000 1.860 4312 H HN -0.013 nan 8.280 nan 0.000 0.542 4313 T N 1.691 116.015 114.554 -0.383 0.000 2.982 4313 T HA 0.531 4.881 4.350 -0.000 0.000 0.321 4313 T C -0.655 173.520 174.700 -0.876 0.000 1.229 4313 T CA -0.653 61.028 62.100 -0.698 0.000 1.044 4313 T CB 1.794 69.949 68.868 -1.189 0.000 1.184 4313 T HN 0.392 nan 8.240 nan 0.000 0.477 4314 L N 1.522 122.464 121.223 -0.467 0.000 2.371 4314 L HA 0.977 5.316 4.340 -0.000 0.000 0.262 4314 L C -0.580 176.428 176.870 0.230 0.000 1.006 4314 L CA -0.744 54.042 54.840 -0.089 0.000 0.818 4314 L CB 2.159 44.269 42.059 0.083 0.000 1.354 4314 L HN 0.934 nan 8.230 nan 0.000 0.415 4315 A N 1.452 124.618 122.820 0.577 0.000 2.517 4315 A HA 0.854 5.174 4.320 -0.000 0.000 0.297 4315 A C -1.978 176.077 177.584 0.785 0.000 1.050 4315 A CA -0.471 51.935 52.037 0.615 0.000 0.694 4315 A CB 1.058 20.398 19.000 0.567 0.000 1.277 4315 A HN 0.840 nan 8.150 nan 0.000 0.400 4316 W N 0.596 122.029 121.300 0.223 0.000 2.959 4316 W HA 0.769 5.429 4.660 0.001 0.000 0.358 4316 W C -0.785 175.823 176.519 0.147 0.000 1.228 4316 W CA -0.423 57.045 57.345 0.206 0.000 1.183 4316 W CB 0.994 30.529 29.460 0.126 0.000 1.467 4316 W HN 0.905 nan 8.180 nan 0.000 0.578 4317 S N 1.076 116.937 115.700 0.268 0.000 2.472 4317 S HA 0.647 5.117 4.470 -0.000 0.000 0.303 4317 S C 0.013 174.712 174.600 0.166 0.000 1.099 4317 S CA -0.011 58.254 58.200 0.109 0.000 1.077 4317 S CB 0.730 64.014 63.200 0.139 0.000 1.031 4317 S HN 0.725 nan 8.310 nan 0.000 0.487 4318 T N 0.000 114.596 114.554 0.070 0.000 3.816 4318 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 4318 T CA 0.000 62.168 62.100 0.114 0.000 1.349 4318 T CB 0.000 68.912 68.868 0.073 0.000 0.612 4318 T HN 0.000 nan 8.240 nan 0.000 0.658