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 1g5u_1_A DATA FIRST_RESID 1002 DATA SEQUENCE SWQTYVDDHL MCDIDGHRLT AAAIIGHDGS VWAQSSSFPQ FKSDEVAAVM DATA SEQUENCE KDFDEPGSLA PTGLHLGGTK YMVIQGEPGA VIRGKKGSGG ITVKRTGQAL DATA SEQUENCE IIGIYDEPLT PGQCNMIVER LGDYLLDQGL 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 1002 S HA 0.000 nan 4.470 nan 0.000 0.327 1002 S C 0.000 174.416 174.600 -0.307 0.000 1.055 1002 S CA 0.000 57.962 58.200 -0.396 0.000 1.107 1002 S CB 0.000 62.740 63.200 -0.767 0.000 0.593 1003 W N 2.095 123.348 121.300 -0.079 0.000 2.350 1003 W HA 0.067 4.727 4.660 0.001 0.000 0.289 1003 W C 1.954 178.528 176.519 0.091 0.000 1.215 1003 W CA 1.093 58.462 57.345 0.039 0.000 1.236 1003 W CB -0.084 29.429 29.460 0.088 0.000 1.130 1003 W HN 0.378 nan 8.180 nan 0.000 0.541 1004 Q N 0.129 120.088 119.800 0.265 0.000 2.265 1004 Q HA 0.004 4.345 4.340 0.002 0.000 0.217 1004 Q C 1.522 177.593 176.000 0.118 0.000 0.916 1004 Q CA 1.290 57.198 55.803 0.175 0.000 0.948 1004 Q CB -0.062 28.753 28.738 0.128 0.000 1.020 1004 Q HN 0.241 nan 8.270 nan 0.000 0.462 1005 T N -4.144 110.491 114.554 0.136 0.000 3.254 1005 T HA 0.007 4.358 4.350 0.002 0.000 0.267 1005 T C 0.940 175.677 174.700 0.063 0.000 0.946 1005 T CA -0.107 62.032 62.100 0.064 0.000 0.991 1005 T CB -0.511 68.379 68.868 0.037 0.000 1.205 1005 T HN 0.145 nan 8.240 nan 0.000 0.494 1006 Y N 1.737 122.016 120.300 -0.036 0.000 2.651 1006 Y HA 0.210 4.761 4.550 0.002 0.000 0.293 1006 Y C 2.149 178.126 175.900 0.129 0.000 1.151 1006 Y CA 0.215 58.346 58.100 0.052 0.000 1.362 1006 Y CB -0.064 38.550 38.460 0.256 0.000 0.973 1006 Y HN 0.223 nan 8.280 nan 0.000 0.561 1007 V N -1.411 118.636 119.914 0.222 0.000 3.058 1007 V HA -0.026 4.095 4.120 0.002 0.000 0.233 1007 V C 1.097 177.253 176.094 0.104 0.000 1.255 1007 V CA 0.916 63.311 62.300 0.159 0.000 1.267 1007 V CB 0.209 32.121 31.823 0.149 0.000 1.049 1007 V HN 0.067 nan 8.190 nan 0.000 0.486 1008 D N 0.142 120.592 120.400 0.084 0.000 2.340 1008 D HA 0.013 4.654 4.640 0.002 0.000 0.220 1008 D C 0.659 176.984 176.300 0.040 0.000 1.039 1008 D CA 0.614 54.652 54.000 0.065 0.000 0.866 1008 D CB 0.309 41.146 40.800 0.062 0.000 0.913 1008 D HN 0.412 nan 8.370 nan 0.000 0.523 1009 D N -1.582 118.818 120.400 -0.000 0.000 2.479 1009 D HA 0.118 4.759 4.640 0.002 0.000 0.216 1009 D C 1.229 177.577 176.300 0.080 0.000 1.110 1009 D CA 0.267 54.251 54.000 -0.027 0.000 0.841 1009 D CB 0.585 41.300 40.800 -0.141 0.000 1.040 1009 D HN 0.291 nan 8.370 nan 0.000 0.505 1010 H N -1.014 118.063 119.070 0.012 0.000 2.179 1010 H HA 0.298 4.855 4.556 0.001 0.000 0.246 1010 H C 1.431 176.758 175.328 -0.003 0.000 0.904 1010 H CA -0.128 55.906 56.048 -0.025 0.000 1.113 1010 H CB 0.943 30.661 29.762 -0.074 0.000 1.396 1010 H HN -0.153 nan 8.280 nan 0.000 0.484 1011 L N 1.123 122.449 121.223 0.171 0.000 2.456 1011 L HA -0.005 4.336 4.340 0.002 0.000 0.224 1011 L C 0.152 177.075 176.870 0.089 0.000 1.148 1011 L CA 0.873 55.776 54.840 0.104 0.000 0.825 1011 L CB 0.179 42.293 42.059 0.092 0.000 0.937 1011 L HN 0.372 nan 8.230 nan 0.000 0.450 1012 M N -0.294 119.361 119.600 0.092 0.000 2.850 1012 M HA 0.200 4.680 4.480 0.002 0.000 0.288 1012 M C -0.546 175.799 176.300 0.075 0.000 1.450 1012 M CA -0.346 55.004 55.300 0.084 0.000 0.555 1012 M CB 0.592 33.244 32.600 0.086 0.000 1.507 1012 M HN 0.072 nan 8.290 nan 0.000 0.415 1013 C N -2.163 117.179 119.300 0.070 0.000 2.380 1013 C HA 0.659 5.120 4.460 0.002 0.000 0.393 1013 C C 0.823 175.844 174.990 0.052 0.000 1.284 1013 C CA -0.590 58.462 59.018 0.057 0.000 2.033 1013 C CB 0.853 28.623 27.740 0.050 0.000 2.165 1013 C HN 0.566 nan 8.230 nan 0.000 0.540 1014 D N 1.281 121.701 120.400 0.034 0.000 3.060 1014 D HA 0.231 4.872 4.640 0.002 0.000 0.245 1014 D C 0.813 177.110 176.300 -0.005 0.000 1.274 1014 D CA -0.123 53.887 54.000 0.018 0.000 0.864 1014 D CB -0.463 40.336 40.800 -0.003 0.000 1.073 1014 D HN 0.616 nan 8.370 nan 0.000 0.473 1015 I N -2.322 118.264 120.570 0.027 0.000 2.906 1015 I HA -0.051 4.120 4.170 0.002 0.000 0.302 1015 I C 1.169 177.264 176.117 -0.037 0.000 1.220 1015 I CA -0.132 61.178 61.300 0.017 0.000 1.441 1015 I CB 0.483 38.515 38.000 0.052 0.000 1.336 1015 I HN 0.028 nan 8.210 nan 0.000 0.565 1016 D N 4.895 125.255 120.400 -0.067 0.000 4.539 1016 D HA -0.267 4.374 4.640 0.002 0.000 0.229 1016 D C 0.978 177.121 176.300 -0.262 0.000 0.808 1016 D CA 2.854 56.771 54.000 -0.138 0.000 1.904 1016 D CB -1.482 39.255 40.800 -0.104 0.000 1.096 1016 D HN 1.204 nan 8.370 nan 0.000 0.404 1017 G N -1.242 107.223 108.800 -0.559 0.000 5.068 1017 G HA2 0.404 4.365 3.960 0.002 0.000 0.218 1017 G HA3 0.404 4.365 3.960 0.002 0.000 0.218 1017 G C -1.152 173.479 174.900 -0.448 0.000 0.891 1017 G CA 0.235 45.061 45.100 -0.456 0.000 0.776 1017 G HN 0.803 nan 8.290 nan 0.000 0.284 1018 H N -0.973 118.109 119.070 0.019 0.000 3.083 1018 H HA 0.604 5.161 4.556 0.002 0.000 0.339 1018 H C 0.164 175.512 175.328 0.034 0.000 1.020 1018 H CA -1.223 54.842 56.048 0.029 0.000 1.360 1018 H CB 0.440 30.222 29.762 0.034 0.000 1.811 1018 H HN 0.081 nan 8.280 nan 0.000 0.493 1019 R N 1.002 121.603 120.500 0.167 0.000 3.073 1019 R HA 0.192 4.533 4.340 0.002 0.000 0.290 1019 R C 0.588 176.965 176.300 0.129 0.000 1.130 1019 R CA -0.492 55.682 56.100 0.124 0.000 1.186 1019 R CB 0.618 30.976 30.300 0.098 0.000 1.166 1019 R HN 0.523 nan 8.270 nan 0.000 0.563 1020 L N -1.096 120.194 121.223 0.112 0.000 2.822 1020 L HA 0.099 4.440 4.340 0.002 0.000 0.153 1020 L C 1.026 177.974 176.870 0.130 0.000 1.695 1020 L CA 0.476 55.389 54.840 0.121 0.000 2.336 1020 L CB 0.446 42.573 42.059 0.114 0.000 2.854 1020 L HN 0.724 nan 8.230 nan 0.000 0.610 1021 T N -1.518 113.122 114.554 0.144 0.000 3.254 1021 T HA 0.388 4.739 4.350 0.002 0.000 0.267 1021 T C -0.451 174.337 174.700 0.146 0.000 0.946 1021 T CA 0.410 62.588 62.100 0.130 0.000 0.991 1021 T CB 0.875 69.815 68.868 0.120 0.000 1.205 1021 T HN 0.484 nan 8.240 nan 0.000 0.494 1022 A N 1.224 124.160 122.820 0.193 0.000 2.579 1022 A HA 0.805 5.126 4.320 0.002 0.000 0.288 1022 A C -0.446 177.365 177.584 0.379 0.000 1.079 1022 A CA -0.469 51.743 52.037 0.291 0.000 0.889 1022 A CB 0.342 19.514 19.000 0.286 0.000 1.439 1022 A HN 0.566 nan 8.150 nan 0.000 0.399 1023 A N 1.294 124.245 122.820 0.218 0.000 2.252 1023 A HA 1.031 5.352 4.320 0.002 0.000 0.305 1023 A C 0.351 177.807 177.584 -0.215 0.000 1.097 1023 A CA -0.032 52.044 52.037 0.065 0.000 0.849 1023 A CB 1.050 20.078 19.000 0.046 0.000 1.142 1023 A HN 2.677 nan 8.150 nan 0.000 0.499 1024 A N 0.188 122.759 122.820 -0.414 0.000 2.572 1024 A HA 0.536 4.857 4.320 0.002 0.000 0.303 1024 A C -1.187 176.098 177.584 -0.500 0.000 1.059 1024 A CA -0.420 51.174 52.037 -0.738 0.000 0.788 1024 A CB 0.224 17.992 19.000 -2.052 0.000 1.282 1024 A HN 0.738 nan 8.150 nan 0.000 0.397 1025 I N 2.500 122.830 120.570 -0.400 0.000 2.404 1025 I HA 0.602 4.773 4.170 0.002 0.000 0.293 1025 I C -0.814 174.943 176.117 -0.600 0.000 0.992 1025 I CA -0.630 60.406 61.300 -0.441 0.000 1.149 1025 I CB 1.624 39.418 38.000 -0.344 0.000 1.315 1025 I HN 0.544 nan 8.210 nan 0.000 0.446 1026 I N 3.626 123.771 120.570 -0.709 0.000 3.042 1026 I HA 0.563 4.734 4.170 0.002 0.000 0.310 1026 I C 0.565 176.182 176.117 -0.833 0.000 1.117 1026 I CA -0.296 60.584 61.300 -0.701 0.000 1.003 1026 I CB 1.924 39.600 38.000 -0.541 0.000 1.228 1026 I HN 0.544 nan 8.210 nan 0.000 0.443 1027 G N -0.083 108.410 108.800 -0.512 0.000 2.537 1027 G HA2 0.237 4.198 3.960 0.002 0.000 0.273 1027 G HA3 0.237 4.198 3.960 0.002 0.000 0.273 1027 G C 0.031 174.893 174.900 -0.064 0.000 1.189 1027 G CA -0.187 44.806 45.100 -0.178 0.000 0.881 1027 G HN 0.700 nan 8.290 nan 0.000 0.535 1028 H N -0.905 118.084 119.070 -0.135 0.000 2.566 1028 H HA 0.048 4.605 4.556 0.002 0.000 0.277 1028 H C 0.959 176.267 175.328 -0.032 0.000 1.046 1028 H CA 1.281 57.268 56.048 -0.102 0.000 1.172 1028 H CB 0.278 29.991 29.762 -0.081 0.000 1.319 1028 H HN 0.683 nan 8.280 nan 0.000 0.621 1029 D N -4.093 116.360 120.400 0.088 0.000 2.525 1029 D HA 0.185 4.826 4.640 0.002 0.000 0.231 1029 D C 1.662 178.018 176.300 0.093 0.000 1.216 1029 D CA 0.447 54.502 54.000 0.092 0.000 0.813 1029 D CB 0.522 41.387 40.800 0.109 0.000 1.108 1029 D HN 0.117 nan 8.370 nan 0.000 0.524 1030 G N 0.816 109.630 108.800 0.024 0.000 2.279 1030 G HA2 -0.294 3.667 3.960 0.002 0.000 0.223 1030 G HA3 -0.294 3.667 3.960 0.002 0.000 0.223 1030 G C 0.485 175.422 174.900 0.061 0.000 1.015 1030 G CA 0.031 45.147 45.100 0.026 0.000 0.621 1030 G HN 0.965 nan 8.290 nan 0.000 0.506 1031 S N 0.507 116.285 115.700 0.129 0.000 2.737 1031 S HA 0.317 4.788 4.470 0.002 0.000 0.315 1031 S C 0.568 175.281 174.600 0.188 0.000 1.236 1031 S CA 0.262 58.572 58.200 0.183 0.000 1.093 1031 S CB 1.432 64.761 63.200 0.216 0.000 0.832 1031 S HN 1.190 nan 8.310 nan 0.000 0.507 1032 V N 5.560 125.567 119.914 0.155 0.000 2.149 1032 V HA 0.031 4.152 4.120 0.002 0.000 0.245 1032 V C 0.969 177.142 176.094 0.131 0.000 1.349 1032 V CA -0.499 61.849 62.300 0.079 0.000 1.289 1032 V CB -1.565 30.337 31.823 0.131 0.000 1.401 1032 V HN 0.967 nan 8.190 nan 0.000 0.501 1033 W N 2.699 123.812 121.300 -0.313 0.000 2.302 1033 W HA -0.024 4.636 4.660 0.001 0.000 0.320 1033 W C 1.119 177.455 176.519 -0.306 0.000 1.241 1033 W CA 1.130 58.181 57.345 -0.490 0.000 1.264 1033 W CB -0.414 28.454 29.460 -0.987 0.000 1.154 1033 W HN 0.596 nan 8.180 nan 0.000 0.483 1034 A N -1.047 121.778 122.820 0.008 0.000 2.597 1034 A HA 0.667 4.988 4.320 0.002 0.000 0.292 1034 A C -1.093 176.451 177.584 -0.065 0.000 1.057 1034 A CA -0.466 51.604 52.037 0.056 0.000 0.674 1034 A CB 1.061 20.189 19.000 0.214 0.000 1.278 1034 A HN 0.238 nan 8.150 nan 0.000 0.416 1035 Q N -0.481 119.301 119.800 -0.031 0.000 2.721 1035 Q HA 0.612 4.953 4.340 0.002 0.000 0.282 1035 Q C -0.444 175.573 176.000 0.027 0.000 0.932 1035 Q CA -0.324 55.404 55.803 -0.126 0.000 0.816 1035 Q CB 0.730 29.308 28.738 -0.267 0.000 1.506 1035 Q HN 1.654 nan 8.270 nan 0.000 0.399 1036 S N 0.545 116.284 115.700 0.064 0.000 2.569 1036 S HA 0.049 4.520 4.470 0.002 0.000 0.274 1036 S C 1.057 175.761 174.600 0.172 0.000 1.353 1036 S CA 0.081 58.364 58.200 0.139 0.000 1.023 1036 S CB 0.787 64.099 63.200 0.185 0.000 0.876 1036 S HN 1.029 nan 8.310 nan 0.000 0.540 1037 S N 1.129 116.911 115.700 0.136 0.000 2.399 1037 S HA -0.092 4.379 4.470 0.002 0.000 0.231 1037 S C 1.304 175.986 174.600 0.136 0.000 1.022 1037 S CA 0.942 59.215 58.200 0.122 0.000 0.983 1037 S CB -0.758 62.497 63.200 0.092 0.000 0.803 1037 S HN 0.678 nan 8.310 nan 0.000 0.480 1038 S N 0.981 116.769 115.700 0.147 0.000 2.622 1038 S HA 0.408 4.879 4.470 0.002 0.000 0.236 1038 S C -0.263 174.432 174.600 0.159 0.000 0.956 1038 S CA -0.678 57.598 58.200 0.127 0.000 0.971 1038 S CB -0.448 62.810 63.200 0.097 0.000 0.782 1038 S HN 0.515 nan 8.310 nan 0.000 0.468 1039 F N 4.807 124.801 119.950 0.073 0.000 2.399 1039 F HA 0.377 4.905 4.527 0.001 0.000 0.342 1039 F C -2.151 173.708 175.800 0.098 0.000 1.106 1039 F CA -2.284 55.767 58.000 0.084 0.000 1.196 1039 F CB 0.610 39.661 39.000 0.085 0.000 1.163 1039 F HN 0.027 nan 8.300 nan 0.000 0.547 1040 P HA 0.007 nan 4.420 nan 0.000 0.281 1040 P C -1.178 176.064 177.300 -0.096 0.000 1.252 1040 P CA -0.463 62.456 63.100 -0.301 0.000 0.778 1040 P CB 1.134 32.623 31.700 -0.352 0.000 0.895 1041 Q N 3.661 123.462 119.800 0.001 0.000 2.320 1041 Q HA 0.026 4.367 4.340 0.002 0.000 0.262 1041 Q C 0.226 176.184 176.000 -0.070 0.000 1.225 1041 Q CA 0.097 55.897 55.803 -0.006 0.000 0.916 1041 Q CB -0.553 28.138 28.738 -0.078 0.000 1.417 1041 Q HN 0.377 nan 8.270 nan 0.000 0.462 1042 F N 2.415 122.393 119.950 0.047 0.000 1.983 1042 F HA 0.337 4.864 4.527 0.001 0.000 0.219 1042 F C 0.128 175.959 175.800 0.053 0.000 0.907 1042 F CA -0.426 57.607 58.000 0.054 0.000 1.180 1042 F CB 0.027 39.102 39.000 0.125 0.000 2.003 1042 F HN 0.297 nan 8.300 nan 0.000 0.563 1043 K N -0.886 119.455 120.400 -0.099 0.000 2.550 1043 K HA 0.278 4.599 4.320 0.002 0.000 0.252 1043 K C 0.412 177.123 176.600 0.186 0.000 0.943 1043 K CA 0.003 56.190 56.287 -0.167 0.000 0.806 1043 K CB 2.031 34.516 32.500 -0.025 0.000 1.289 1043 K HN 0.742 nan 8.250 nan 0.000 0.435 1044 S N 2.391 118.150 115.700 0.097 0.000 2.413 1044 S HA -0.246 4.225 4.470 0.002 0.000 0.237 1044 S C 1.028 175.745 174.600 0.195 0.000 1.044 1044 S CA 1.773 60.125 58.200 0.253 0.000 1.024 1044 S CB -0.303 62.977 63.200 0.133 0.000 0.829 1044 S HN 0.711 nan 8.310 nan 0.000 0.475 1045 D N 1.508 121.984 120.400 0.128 0.000 2.110 1045 D HA -0.005 4.635 4.640 0.002 0.000 0.202 1045 D C 2.159 178.535 176.300 0.127 0.000 0.975 1045 D CA 1.209 55.270 54.000 0.101 0.000 0.839 1045 D CB -0.514 40.320 40.800 0.057 0.000 0.996 1045 D HN 0.604 nan 8.370 nan 0.000 0.464 1046 E N 0.524 120.816 120.200 0.153 0.000 2.169 1046 E HA -0.177 4.174 4.350 0.002 0.000 0.202 1046 E C 2.197 178.897 176.600 0.166 0.000 1.016 1046 E CA 0.923 57.429 56.400 0.175 0.000 0.817 1046 E CB 0.007 29.839 29.700 0.220 0.000 0.736 1046 E HN 0.137 nan 8.360 nan 0.000 0.462 1047 V N 1.095 121.126 119.914 0.196 0.000 2.379 1047 V HA -0.208 3.913 4.120 0.002 0.000 0.245 1047 V C 2.358 178.506 176.094 0.090 0.000 1.044 1047 V CA 1.628 64.001 62.300 0.122 0.000 1.036 1047 V CB -0.687 31.206 31.823 0.118 0.000 0.664 1047 V HN 0.325 nan 8.190 nan 0.000 0.453 1048 A N 0.180 123.060 122.820 0.100 0.000 1.940 1048 A HA -0.148 4.173 4.320 0.002 0.000 0.219 1048 A C 2.412 180.040 177.584 0.074 0.000 1.176 1048 A CA 2.164 54.248 52.037 0.080 0.000 0.631 1048 A CB -0.706 18.339 19.000 0.076 0.000 0.814 1048 A HN 0.565 nan 8.150 nan 0.000 0.446 1049 A N -0.414 122.452 122.820 0.076 0.000 1.858 1049 A HA -0.007 4.314 4.320 0.002 0.000 0.216 1049 A C 2.212 179.826 177.584 0.049 0.000 1.190 1049 A CA 1.792 53.867 52.037 0.062 0.000 0.617 1049 A CB -1.141 17.906 19.000 0.077 0.000 0.827 1049 A HN 0.453 nan 8.150 nan 0.000 0.443 1050 V N 0.388 120.339 119.914 0.061 0.000 2.250 1050 V HA -0.390 3.731 4.120 0.002 0.000 0.250 1050 V C 2.695 178.893 176.094 0.172 0.000 1.060 1050 V CA 2.404 64.743 62.300 0.066 0.000 1.030 1050 V CB -0.876 31.013 31.823 0.110 0.000 0.643 1050 V HN 0.551 nan 8.190 nan 0.000 0.445 1051 M N -0.329 119.374 119.600 0.172 0.000 2.213 1051 M HA -0.156 4.325 4.480 0.002 0.000 0.263 1051 M C 2.070 178.467 176.300 0.162 0.000 1.062 1051 M CA 1.580 56.995 55.300 0.192 0.000 1.105 1051 M CB -1.397 31.252 32.600 0.082 0.000 1.385 1051 M HN 0.397 nan 8.290 nan 0.000 0.417 1052 K N 0.539 120.995 120.400 0.092 0.000 2.002 1052 K HA -0.224 4.097 4.320 0.002 0.000 0.209 1052 K C 1.711 178.332 176.600 0.035 0.000 1.048 1052 K CA 2.068 58.389 56.287 0.058 0.000 0.930 1052 K CB -0.148 32.376 32.500 0.039 0.000 0.714 1052 K HN 0.198 nan 8.250 nan 0.000 0.438 1053 D N -0.624 119.764 120.400 -0.021 0.000 2.117 1053 D HA -0.143 4.498 4.640 0.002 0.000 0.197 1053 D C 1.617 177.849 176.300 -0.114 0.000 0.987 1053 D CA 1.034 54.971 54.000 -0.105 0.000 0.829 1053 D CB -0.034 40.638 40.800 -0.213 0.000 0.961 1053 D HN 0.161 nan 8.370 nan 0.000 0.460 1054 F N 0.877 120.815 119.950 -0.021 0.000 2.154 1054 F HA -0.123 4.405 4.527 0.001 0.000 0.301 1054 F C 2.038 177.834 175.800 -0.006 0.000 1.087 1054 F CA 1.370 59.357 58.000 -0.022 0.000 1.274 1054 F CB -0.390 38.584 39.000 -0.043 0.000 1.009 1054 F HN 0.005 nan 8.300 nan 0.000 0.485 1055 D N -0.942 119.561 120.400 0.172 0.000 2.162 1055 D HA -0.047 4.594 4.640 0.002 0.000 0.203 1055 D C 0.128 176.466 176.300 0.064 0.000 0.967 1055 D CA 1.018 55.083 54.000 0.108 0.000 0.840 1055 D CB -0.049 40.802 40.800 0.086 0.000 0.972 1055 D HN 0.308 nan 8.370 nan 0.000 0.482 1056 E N 0.171 120.394 120.200 0.039 0.000 2.731 1056 E HA 0.276 4.627 4.350 0.002 0.000 0.248 1056 E C -2.597 173.994 176.600 -0.015 0.000 1.084 1056 E CA -1.809 54.599 56.400 0.014 0.000 0.776 1056 E CB 1.988 31.697 29.700 0.014 0.000 1.404 1056 E HN -0.032 nan 8.360 nan 0.000 0.395 1057 P HA -0.135 nan 4.420 nan 0.000 0.269 1057 P C 1.044 178.312 177.300 -0.054 0.000 1.200 1057 P CA 1.431 64.491 63.100 -0.066 0.000 0.779 1057 P CB 0.621 32.291 31.700 -0.049 0.000 0.841 1058 G N 1.061 109.819 108.800 -0.070 0.000 4.890 1058 G HA2 -0.362 3.599 3.960 0.002 0.000 0.221 1058 G HA3 -0.362 3.599 3.960 0.002 0.000 0.221 1058 G C 1.537 176.411 174.900 -0.043 0.000 1.472 1058 G CA 0.940 46.010 45.100 -0.049 0.000 0.962 1058 G HN 0.634 nan 8.290 nan 0.000 0.671 1059 S N 0.994 116.676 115.700 -0.029 0.000 2.511 1059 S HA -0.354 4.117 4.470 0.002 0.000 0.279 1059 S C 2.267 176.858 174.600 -0.014 0.000 1.169 1059 S CA 2.567 60.758 58.200 -0.016 0.000 1.101 1059 S CB -0.609 62.585 63.200 -0.009 0.000 0.979 1059 S HN 1.363 nan 8.310 nan 0.000 0.460 1060 L N 1.444 122.646 121.223 -0.036 0.000 2.007 1060 L HA 0.052 4.393 4.340 0.002 0.000 0.205 1060 L C 2.936 179.789 176.870 -0.027 0.000 1.073 1060 L CA 1.351 56.174 54.840 -0.029 0.000 0.744 1060 L CB -1.087 40.930 42.059 -0.069 0.000 0.898 1060 L HN 0.418 nan 8.230 nan 0.000 0.435 1061 A N 0.562 123.354 122.820 -0.047 0.000 1.944 1061 A HA -0.274 4.047 4.320 0.002 0.000 0.222 1061 A C -0.072 177.497 177.584 -0.025 0.000 1.237 1061 A CA 2.637 54.650 52.037 -0.041 0.000 0.668 1061 A CB -2.309 16.665 19.000 -0.043 0.000 0.830 1061 A HN 0.431 nan 8.150 nan 0.000 0.471 1062 P HA -0.180 nan 4.420 nan 0.000 0.212 1062 P C 1.840 179.145 177.300 0.008 0.000 1.178 1062 P CA 2.536 65.635 63.100 -0.002 0.000 0.915 1062 P CB -0.421 31.281 31.700 0.004 0.000 0.788 1063 T N -4.666 109.905 114.554 0.029 0.000 3.055 1063 T HA 0.324 4.675 4.350 0.002 0.000 0.265 1063 T C 1.023 175.737 174.700 0.024 0.000 1.111 1063 T CA 0.423 62.568 62.100 0.074 0.000 1.118 1063 T CB -1.044 67.904 68.868 0.133 0.000 0.909 1063 T HN 0.419 nan 8.240 nan 0.000 0.501 1064 G N 0.995 109.765 108.800 -0.049 0.000 2.757 1064 G HA2 0.059 4.020 3.960 0.002 0.000 0.638 1064 G HA3 0.059 4.020 3.960 0.002 0.000 0.638 1064 G C -0.953 173.809 174.900 -0.229 0.000 1.344 1064 G CA -0.426 44.578 45.100 -0.161 0.000 0.855 1064 G HN 1.079 nan 8.290 nan 0.000 0.537 1065 L N 0.703 121.791 121.223 -0.226 0.000 2.316 1065 L HA 0.809 5.149 4.340 0.002 0.000 0.280 1065 L C -0.262 176.550 176.870 -0.096 0.000 1.006 1065 L CA -1.250 53.531 54.840 -0.099 0.000 0.836 1065 L CB 0.856 42.913 42.059 -0.003 0.000 1.221 1065 L HN 0.703 nan 8.230 nan 0.000 0.418 1066 H N 5.476 124.614 119.070 0.113 0.000 2.467 1066 H HA 0.856 5.413 4.556 0.002 0.000 0.326 1066 H C -0.651 174.752 175.328 0.124 0.000 1.094 1066 H CA -0.770 55.343 56.048 0.107 0.000 1.253 1066 H CB 1.632 31.422 29.762 0.045 0.000 1.439 1066 H HN 0.791 nan 8.280 nan 0.000 0.479 1067 L N 0.385 121.762 121.223 0.255 0.000 2.845 1067 L HA 0.454 4.795 4.340 0.002 0.000 0.256 1067 L C 0.473 177.430 176.870 0.145 0.000 0.968 1067 L CA 0.229 55.190 54.840 0.201 0.000 0.944 1067 L CB 1.460 43.636 42.059 0.194 0.000 1.494 1067 L HN 0.818 nan 8.230 nan 0.000 0.419 1068 G N 1.536 110.388 108.800 0.087 0.000 2.186 1068 G HA2 0.013 3.974 3.960 0.002 0.000 0.266 1068 G HA3 0.013 3.974 3.960 0.002 0.000 0.266 1068 G C 1.167 176.060 174.900 -0.012 0.000 0.982 1068 G CA 1.403 46.477 45.100 -0.044 0.000 0.670 1068 G HN 2.186 nan 8.290 nan 0.000 0.533 1069 G N -1.878 106.944 108.800 0.036 0.000 3.211 1069 G HA2 0.066 4.027 3.960 0.002 0.000 0.206 1069 G HA3 0.066 4.027 3.960 0.002 0.000 0.206 1069 G C 1.103 176.025 174.900 0.036 0.000 1.418 1069 G CA 1.074 46.186 45.100 0.020 0.000 0.958 1069 G HN 2.388 nan 8.290 nan 0.000 0.567 1070 T N 0.173 114.732 114.554 0.007 0.000 2.900 1070 T HA 0.506 4.857 4.350 0.002 0.000 0.307 1070 T C 0.171 174.821 174.700 -0.084 0.000 1.065 1070 T CA 0.907 62.948 62.100 -0.097 0.000 1.105 1070 T CB 1.875 70.584 68.868 -0.264 0.000 0.979 1070 T HN 0.917 nan 8.240 nan 0.000 0.544 1071 K N 0.994 121.267 120.400 -0.210 0.000 2.098 1071 K HA 0.510 4.831 4.320 0.002 0.000 0.258 1071 K C -1.659 174.666 176.600 -0.458 0.000 0.973 1071 K CA -0.708 55.442 56.287 -0.229 0.000 0.898 1071 K CB 0.799 33.186 32.500 -0.188 0.000 1.057 1071 K HN 0.709 nan 8.250 nan 0.000 0.447 1072 Y N 1.237 121.424 120.300 -0.190 0.000 2.576 1072 Y HA 0.410 4.961 4.550 0.001 0.000 0.346 1072 Y C -0.298 175.521 175.900 -0.135 0.000 1.018 1072 Y CA -1.199 56.821 58.100 -0.133 0.000 1.050 1072 Y CB 2.095 40.495 38.460 -0.099 0.000 1.280 1072 Y HN 0.314 nan 8.280 nan 0.000 0.474 1073 M N 2.785 122.428 119.600 0.072 0.000 2.061 1073 M HA 0.216 4.697 4.480 0.002 0.000 0.346 1073 M C -0.180 176.139 176.300 0.032 0.000 1.112 1073 M CA -0.519 54.790 55.300 0.016 0.000 1.021 1073 M CB 1.095 33.694 32.600 -0.002 0.000 1.530 1073 M HN 0.586 nan 8.290 nan 0.000 0.437 1074 V N 5.393 125.307 119.914 0.000 0.000 3.524 1074 V HA 0.002 4.123 4.120 0.002 0.000 0.303 1074 V C 0.669 176.759 176.094 -0.007 0.000 1.130 1074 V CA 1.143 63.433 62.300 -0.016 0.000 1.225 1074 V CB 0.685 32.481 31.823 -0.045 0.000 1.056 1074 V HN 0.919 nan 8.190 nan 0.000 0.495 1075 I N 0.303 120.865 120.570 -0.014 0.000 3.100 1075 I HA 0.320 4.491 4.170 0.002 0.000 0.289 1075 I C 0.014 176.122 176.117 -0.016 0.000 0.842 1075 I CA -0.291 61.006 61.300 -0.005 0.000 2.545 1075 I CB 0.559 38.567 38.000 0.013 0.000 1.614 1075 I HN 0.626 nan 8.210 nan 0.000 0.481 1076 Q N 0.427 120.217 119.800 -0.017 0.000 2.353 1076 Q HA 0.598 4.939 4.340 0.002 0.000 0.275 1076 Q C -1.511 174.474 176.000 -0.025 0.000 1.029 1076 Q CA -0.575 55.216 55.803 -0.021 0.000 0.848 1076 Q CB 2.984 31.715 28.738 -0.011 0.000 1.390 1076 Q HN 0.508 nan 8.270 nan 0.000 0.401 1077 G N 1.707 110.489 108.800 -0.029 0.000 2.556 1077 G HA2 0.134 4.095 3.960 0.002 0.000 0.294 1077 G HA3 0.134 4.095 3.960 0.002 0.000 0.294 1077 G C -1.683 173.211 174.900 -0.010 0.000 1.516 1077 G CA -0.821 44.267 45.100 -0.020 0.000 0.824 1077 G HN 0.597 nan 8.290 nan 0.000 0.535 1078 E N 2.377 122.588 120.200 0.020 0.000 2.603 1078 E HA 0.085 4.436 4.350 0.002 0.000 0.242 1078 E C -1.665 174.964 176.600 0.047 0.000 1.083 1078 E CA -1.134 55.287 56.400 0.036 0.000 0.950 1078 E CB 0.351 30.083 29.700 0.054 0.000 0.952 1078 E HN 0.169 nan 8.360 nan 0.000 0.498 1079 P HA -0.099 nan 4.420 nan 0.000 0.253 1079 P C 0.550 177.897 177.300 0.078 0.000 1.170 1079 P CA 1.178 64.288 63.100 0.016 0.000 0.806 1079 P CB 0.322 32.026 31.700 0.007 0.000 0.775 1080 G N 3.036 111.926 108.800 0.151 0.000 2.195 1080 G HA2 -0.195 3.766 3.960 0.002 0.000 0.224 1080 G HA3 -0.195 3.766 3.960 0.002 0.000 0.224 1080 G C 0.635 175.791 174.900 0.427 0.000 0.990 1080 G CA 0.299 45.580 45.100 0.301 0.000 0.639 1080 G HN 0.729 nan 8.290 nan 0.000 0.514 1081 A N -1.311 121.738 122.820 0.381 0.000 1.933 1081 A HA 0.797 5.117 4.320 0.002 0.000 0.198 1081 A C 0.680 178.543 177.584 0.465 0.000 1.617 1081 A CA 1.564 53.781 52.037 0.299 0.000 1.039 1081 A CB 0.781 19.858 19.000 0.129 0.000 1.066 1081 A HN 1.161 nan 8.150 nan 0.000 0.484 1082 V N 0.299 120.408 119.914 0.325 0.000 3.074 1082 V HA 0.624 4.745 4.120 0.002 0.000 0.314 1082 V C -1.100 175.002 176.094 0.013 0.000 1.117 1082 V CA -0.497 61.931 62.300 0.213 0.000 1.014 1082 V CB 1.938 33.816 31.823 0.093 0.000 1.057 1082 V HN 0.349 nan 8.190 nan 0.000 0.438 1083 I N 2.099 122.658 120.570 -0.018 0.000 2.649 1083 I HA 0.492 4.662 4.170 0.002 0.000 0.289 1083 I C -0.721 175.359 176.117 -0.062 0.000 1.222 1083 I CA -0.517 60.705 61.300 -0.131 0.000 1.046 1083 I CB 2.307 40.127 38.000 -0.301 0.000 1.272 1083 I HN 0.487 nan 8.210 nan 0.000 0.425 1084 R N 3.397 123.865 120.500 -0.053 0.000 2.589 1084 R HA 0.810 5.151 4.340 0.002 0.000 0.293 1084 R C -0.220 176.066 176.300 -0.023 0.000 0.963 1084 R CA -0.784 55.302 56.100 -0.023 0.000 0.905 1084 R CB 2.512 32.813 30.300 0.002 0.000 1.144 1084 R HN 0.795 nan 8.270 nan 0.000 0.459 1085 G N 1.211 109.999 108.800 -0.020 0.000 2.563 1085 G HA2 0.547 4.508 3.960 0.002 0.000 0.302 1085 G HA3 0.547 4.508 3.960 0.002 0.000 0.302 1085 G C -1.556 173.411 174.900 0.111 0.000 1.301 1085 G CA -0.462 44.645 45.100 0.013 0.000 0.965 1085 G HN 0.422 nan 8.290 nan 0.000 0.480 1086 K N 0.131 120.663 120.400 0.220 0.000 2.527 1086 K HA 0.600 4.921 4.320 0.002 0.000 0.260 1086 K C -1.652 175.039 176.600 0.151 0.000 0.937 1086 K CA -0.869 55.546 56.287 0.213 0.000 0.826 1086 K CB 2.346 34.923 32.500 0.128 0.000 1.359 1086 K HN 0.408 nan 8.250 nan 0.000 0.434 1087 K N 2.820 123.237 120.400 0.029 0.000 2.705 1087 K HA 0.281 4.602 4.320 0.002 0.000 0.238 1087 K C -0.024 176.509 176.600 -0.111 0.000 0.996 1087 K CA 0.311 56.516 56.287 -0.137 0.000 1.007 1087 K CB 0.925 33.184 32.500 -0.402 0.000 1.206 1087 K HN 0.928 nan 8.250 nan 0.000 0.488 1088 G N 2.402 111.160 108.800 -0.070 0.000 2.596 1088 G HA2 -0.427 3.534 3.960 0.002 0.000 0.295 1088 G HA3 -0.427 3.534 3.960 0.002 0.000 0.295 1088 G C 0.754 175.630 174.900 -0.040 0.000 1.240 1088 G CA 0.485 45.554 45.100 -0.052 0.000 0.985 1088 G HN 0.610 nan 8.290 nan 0.000 0.555 1089 S N 0.708 116.384 115.700 -0.040 0.000 2.456 1089 S HA 0.001 4.472 4.470 0.002 0.000 0.232 1089 S C 2.031 176.601 174.600 -0.051 0.000 1.046 1089 S CA 2.236 60.425 58.200 -0.018 0.000 1.175 1089 S CB -1.286 61.901 63.200 -0.023 0.000 1.129 1089 S HN 1.938 nan 8.310 nan 0.000 0.420 1090 G N 0.304 108.989 108.800 -0.192 0.000 2.611 1090 G HA2 0.517 4.478 3.960 0.002 0.000 0.273 1090 G HA3 0.517 4.478 3.960 0.002 0.000 0.273 1090 G C 0.083 174.526 174.900 -0.762 0.000 1.305 1090 G CA -0.022 44.705 45.100 -0.621 0.000 1.010 1090 G HN 0.889 nan 8.290 nan 0.000 0.509 1091 G N -1.927 106.049 108.800 -1.372 0.000 2.427 1091 G HA2 0.467 4.428 3.960 0.002 0.000 0.306 1091 G HA3 0.467 4.428 3.960 0.002 0.000 0.306 1091 G C -1.660 173.080 174.900 -0.267 0.000 1.280 1091 G CA -0.453 44.399 45.100 -0.414 0.000 0.837 1091 G HN 0.821 nan 8.290 nan 0.000 0.482 1092 I N -0.615 119.876 120.570 -0.133 0.000 3.074 1092 I HA 0.748 4.919 4.170 0.002 0.000 0.310 1092 I C -0.914 175.188 176.117 -0.025 0.000 1.153 1092 I CA -0.811 60.387 61.300 -0.170 0.000 0.993 1092 I CB 2.706 40.302 38.000 -0.673 0.000 1.237 1092 I HN 0.648 nan 8.210 nan 0.000 0.443 1093 T N 3.381 117.928 114.554 -0.011 0.000 2.993 1093 T HA 0.455 4.806 4.350 0.002 0.000 0.312 1093 T C -1.195 173.505 174.700 -0.001 0.000 1.115 1093 T CA -0.464 61.635 62.100 -0.001 0.000 1.027 1093 T CB 2.013 70.888 68.868 0.012 0.000 1.116 1093 T HN 0.184 nan 8.240 nan 0.000 0.464 1094 V N 2.859 122.785 119.914 0.020 0.000 2.327 1094 V HA 0.401 4.522 4.120 0.002 0.000 0.272 1094 V C -0.060 176.114 176.094 0.132 0.000 1.019 1094 V CA -0.878 61.459 62.300 0.062 0.000 0.814 1094 V CB 1.154 33.033 31.823 0.093 0.000 1.040 1094 V HN 0.761 nan 8.190 nan 0.000 0.440 1095 K N 4.847 125.270 120.400 0.039 0.000 2.349 1095 K HA 0.283 4.604 4.320 0.002 0.000 0.288 1095 K C 0.198 176.746 176.600 -0.086 0.000 1.058 1095 K CA -0.160 56.136 56.287 0.015 0.000 0.953 1095 K CB 0.433 32.926 32.500 -0.012 0.000 0.997 1095 K HN 0.585 nan 8.250 nan 0.000 0.477 1096 R N 4.464 124.858 120.500 -0.175 0.000 2.215 1096 R HA 0.161 4.501 4.340 0.002 0.000 0.336 1096 R C -0.630 175.520 176.300 -0.251 0.000 0.996 1096 R CA -0.241 55.581 56.100 -0.465 0.000 0.847 1096 R CB 0.280 29.815 30.300 -1.275 0.000 1.127 1096 R HN 0.982 nan 8.270 nan 0.000 0.465 1097 T N 0.369 114.838 114.554 -0.142 0.000 2.793 1097 T HA 0.262 4.613 4.350 0.002 0.000 0.299 1097 T C 1.429 176.142 174.700 0.021 0.000 1.038 1097 T CA -0.100 61.969 62.100 -0.051 0.000 0.948 1097 T CB 0.875 69.704 68.868 -0.065 0.000 1.231 1097 T HN 0.527 nan 8.240 nan 0.000 0.538 1098 G N -1.190 107.584 108.800 -0.044 0.000 2.650 1098 G HA2 0.070 4.030 3.960 0.002 0.000 0.214 1098 G HA3 0.070 4.030 3.960 0.002 0.000 0.214 1098 G C 1.164 175.846 174.900 -0.363 0.000 1.136 1098 G CA 0.242 45.271 45.100 -0.119 0.000 0.789 1098 G HN 0.728 nan 8.290 nan 0.000 0.536 1099 Q N -1.876 117.716 119.800 -0.347 0.000 2.104 1099 Q HA 0.422 4.763 4.340 0.002 0.000 0.240 1099 Q C 0.714 176.591 176.000 -0.205 0.000 0.743 1099 Q CA 0.223 55.747 55.803 -0.465 0.000 0.920 1099 Q CB 1.309 30.025 28.738 -0.038 0.000 1.198 1099 Q HN 0.365 nan 8.270 nan 0.000 0.465 1100 A N 0.426 123.166 122.820 -0.133 0.000 2.548 1100 A HA 0.892 5.213 4.320 0.002 0.000 0.262 1100 A C -1.518 175.888 177.584 -0.297 0.000 1.271 1100 A CA -0.534 51.255 52.037 -0.413 0.000 0.839 1100 A CB 1.180 19.464 19.000 -1.193 0.000 1.381 1100 A HN 0.132 nan 8.150 nan 0.000 0.468 1101 L N 0.954 121.896 121.223 -0.469 0.000 2.516 1101 L HA 0.361 4.702 4.340 0.002 0.000 0.267 1101 L C -1.175 175.497 176.870 -0.330 0.000 0.957 1101 L CA -0.605 54.010 54.840 -0.375 0.000 0.860 1101 L CB 1.616 43.443 42.059 -0.387 0.000 1.265 1101 L HN 0.485 nan 8.230 nan 0.000 0.403 1102 I N 3.016 123.456 120.570 -0.217 0.000 2.713 1102 I HA 0.484 4.655 4.170 0.002 0.000 0.300 1102 I C -0.032 176.010 176.117 -0.125 0.000 1.009 1102 I CA -0.506 60.695 61.300 -0.164 0.000 1.305 1102 I CB 1.680 39.633 38.000 -0.077 0.000 1.430 1102 I HN 0.559 nan 8.210 nan 0.000 0.546 1103 I N 0.854 121.361 120.570 -0.105 0.000 2.743 1103 I HA 0.596 4.767 4.170 0.002 0.000 0.292 1103 I C -0.745 175.396 176.117 0.040 0.000 1.343 1103 I CA -0.131 61.152 61.300 -0.029 0.000 1.038 1103 I CB 2.223 40.221 38.000 -0.004 0.000 1.311 1103 I HN 0.706 nan 8.210 nan 0.000 0.426 1104 G N 6.862 115.711 108.800 0.082 0.000 2.591 1104 G HA2 0.742 4.702 3.960 0.002 0.000 0.306 1104 G HA3 0.742 4.702 3.960 0.002 0.000 0.306 1104 G C -1.831 173.172 174.900 0.171 0.000 1.334 1104 G CA -0.358 44.820 45.100 0.130 0.000 0.981 1104 G HN 0.303 nan 8.290 nan 0.000 0.491 1105 I N 1.307 122.003 120.570 0.210 0.000 2.465 1105 I HA 0.569 4.740 4.170 0.002 0.000 0.291 1105 I C -0.492 175.771 176.117 0.243 0.000 1.014 1105 I CA -1.110 60.294 61.300 0.172 0.000 1.093 1105 I CB 1.710 39.780 38.000 0.116 0.000 1.267 1105 I HN 0.640 nan 8.210 nan 0.000 0.431 1106 Y N 2.538 122.870 120.300 0.053 0.000 2.615 1106 Y HA 0.875 5.426 4.550 0.001 0.000 0.341 1106 Y C -1.613 174.311 175.900 0.041 0.000 1.089 1106 Y CA -1.068 57.055 58.100 0.038 0.000 1.049 1106 Y CB 1.882 40.350 38.460 0.013 0.000 1.296 1106 Y HN 0.460 nan 8.280 nan 0.000 0.470 1107 D N 0.438 120.875 120.400 0.061 0.000 2.609 1107 D HA 0.134 4.775 4.640 0.002 0.000 0.239 1107 D C -1.351 174.984 176.300 0.058 0.000 1.229 1107 D CA -0.819 53.167 54.000 -0.023 0.000 0.808 1107 D CB 2.337 43.122 40.800 -0.026 0.000 1.448 1107 D HN 0.837 nan 8.370 nan 0.000 0.433 1108 E N 0.916 121.134 120.200 0.030 0.000 2.565 1108 E HA -0.018 4.332 4.350 0.002 0.000 0.268 1108 E C -1.764 174.835 176.600 -0.003 0.000 1.000 1108 E CA -0.494 55.917 56.400 0.018 0.000 0.964 1108 E CB 0.308 30.015 29.700 0.010 0.000 0.955 1108 E HN 0.112 nan 8.360 nan 0.000 0.459 1109 P HA 0.139 nan 4.420 nan 0.000 0.243 1109 P C -0.864 176.239 177.300 -0.329 0.000 1.672 1109 P CA -0.235 62.794 63.100 -0.119 0.000 1.000 1109 P CB 0.113 31.781 31.700 -0.054 0.000 1.562 1110 L N 2.105 123.191 121.223 -0.227 0.000 2.288 1110 L HA 0.242 4.583 4.340 0.002 0.000 0.283 1110 L C 0.788 177.595 176.870 -0.105 0.000 1.072 1110 L CA -0.236 54.448 54.840 -0.260 0.000 0.862 1110 L CB 0.352 42.343 42.059 -0.112 0.000 1.245 1110 L HN -0.001 nan 8.230 nan 0.000 0.432 1111 T N 3.279 117.747 114.554 -0.143 0.000 2.898 1111 T HA 0.022 4.372 4.350 0.002 0.000 0.331 1111 T C -1.386 173.120 174.700 -0.322 0.000 1.085 1111 T CA -0.329 61.700 62.100 -0.118 0.000 1.129 1111 T CB 0.390 69.209 68.868 -0.083 0.000 1.054 1111 T HN 0.577 nan 8.240 nan 0.000 0.540 1112 P HA -0.046 nan 4.420 nan 0.000 0.216 1112 P C 1.797 178.886 177.300 -0.353 0.000 1.153 1112 P CA 1.663 64.448 63.100 -0.525 0.000 0.848 1112 P CB -0.670 30.971 31.700 -0.098 0.000 0.787 1113 G N 0.904 109.593 108.800 -0.185 0.000 2.631 1113 G HA2 -0.325 3.636 3.960 0.002 0.000 0.219 1113 G HA3 -0.325 3.636 3.960 0.002 0.000 0.219 1113 G C 1.694 176.507 174.900 -0.145 0.000 1.214 1113 G CA 1.318 46.344 45.100 -0.124 0.000 0.785 1113 G HN 0.314 nan 8.290 nan 0.000 0.596 1114 Q N -0.502 119.210 119.800 -0.147 0.000 2.082 1114 Q HA -0.285 4.056 4.340 0.002 0.000 0.211 1114 Q C 2.723 178.632 176.000 -0.152 0.000 1.002 1114 Q CA 1.751 57.484 55.803 -0.116 0.000 0.868 1114 Q CB -0.875 27.813 28.738 -0.084 0.000 0.931 1114 Q HN 0.601 nan 8.270 nan 0.000 0.414 1115 C N 1.608 120.738 119.300 -0.283 0.000 2.359 1115 C HA -0.235 4.226 4.460 0.002 0.000 0.277 1115 C C 2.292 177.196 174.990 -0.145 0.000 1.192 1115 C CA 1.426 60.293 59.018 -0.251 0.000 1.759 1115 C CB -1.367 26.079 27.740 -0.490 0.000 2.038 1115 C HN 0.533 nan 8.230 nan 0.000 0.448 1116 N N 0.727 119.335 118.700 -0.154 0.000 2.055 1116 N HA -0.268 4.473 4.740 0.002 0.000 0.200 1116 N C 1.795 177.267 175.510 -0.064 0.000 1.037 1116 N CA 2.159 55.157 53.050 -0.087 0.000 0.881 1116 N CB -0.942 37.497 38.487 -0.080 0.000 1.075 1116 N HN 0.636 nan 8.380 nan 0.000 0.470 1117 M N 0.866 120.425 119.600 -0.068 0.000 2.240 1117 M HA -0.249 4.232 4.480 0.002 0.000 0.250 1117 M C 2.082 178.350 176.300 -0.054 0.000 1.075 1117 M CA 1.714 56.980 55.300 -0.056 0.000 1.072 1117 M CB -0.629 31.938 32.600 -0.054 0.000 1.305 1117 M HN 0.196 nan 8.290 nan 0.000 0.414 1118 I N -1.062 119.478 120.570 -0.050 0.000 2.162 1118 I HA -0.265 3.905 4.170 0.002 0.000 0.238 1118 I C 2.297 178.399 176.117 -0.025 0.000 1.076 1118 I CA 0.945 62.223 61.300 -0.037 0.000 1.353 1118 I CB -0.252 37.737 38.000 -0.017 0.000 1.063 1118 I HN 0.103 nan 8.210 nan 0.000 0.408 1119 V N 1.142 121.045 119.914 -0.019 0.000 2.233 1119 V HA -0.311 3.810 4.120 0.002 0.000 0.247 1119 V C 2.312 178.400 176.094 -0.011 0.000 1.050 1119 V CA 2.135 64.430 62.300 -0.009 0.000 1.010 1119 V CB -0.844 30.975 31.823 -0.007 0.000 0.637 1119 V HN 0.470 nan 8.190 nan 0.000 0.444 1120 E N -0.151 120.039 120.200 -0.017 0.000 2.209 1120 E HA -0.271 4.080 4.350 0.002 0.000 0.196 1120 E C 2.282 178.872 176.600 -0.016 0.000 0.993 1120 E CA 1.028 57.421 56.400 -0.012 0.000 0.819 1120 E CB -0.271 29.420 29.700 -0.016 0.000 0.745 1120 E HN 0.504 nan 8.360 nan 0.000 0.477 1121 R N 1.004 121.483 120.500 -0.035 0.000 2.126 1121 R HA -0.207 4.134 4.340 0.002 0.000 0.224 1121 R C 2.355 178.631 176.300 -0.041 0.000 1.128 1121 R CA 1.518 57.581 56.100 -0.063 0.000 0.895 1121 R CB -0.429 29.809 30.300 -0.103 0.000 0.817 1121 R HN 0.059 nan 8.270 nan 0.000 0.435 1122 L N 0.425 121.631 121.223 -0.027 0.000 1.978 1122 L HA -0.195 4.146 4.340 0.002 0.000 0.218 1122 L C 2.632 179.576 176.870 0.122 0.000 1.075 1122 L CA 2.390 57.268 54.840 0.063 0.000 0.767 1122 L CB -1.413 40.705 42.059 0.098 0.000 0.890 1122 L HN 0.596 nan 8.230 nan 0.000 0.434 1123 G N -0.491 108.347 108.800 0.063 0.000 2.663 1123 G HA2 -0.401 3.560 3.960 0.002 0.000 0.222 1123 G HA3 -0.401 3.560 3.960 0.002 0.000 0.222 1123 G C 1.243 176.183 174.900 0.066 0.000 1.146 1123 G CA 1.482 46.608 45.100 0.044 0.000 0.764 1123 G HN 0.477 nan 8.290 nan 0.000 0.608 1124 D N -0.284 120.156 120.400 0.066 0.000 2.103 1124 D HA -0.180 4.461 4.640 0.002 0.000 0.190 1124 D C 1.953 178.336 176.300 0.139 0.000 0.997 1124 D CA 1.404 55.448 54.000 0.073 0.000 0.833 1124 D CB -0.730 40.099 40.800 0.048 0.000 0.961 1124 D HN 0.322 nan 8.370 nan 0.000 0.447 1125 Y N 1.755 122.052 120.300 -0.005 0.000 1.930 1125 Y HA -0.313 4.238 4.550 0.002 0.000 0.241 1125 Y C 2.457 178.395 175.900 0.063 0.000 1.104 1125 Y CA 1.270 59.379 58.100 0.014 0.000 1.060 1125 Y CB -1.038 37.414 38.460 -0.013 0.000 0.932 1125 Y HN -0.124 nan 8.280 nan 0.000 0.496 1126 L N -0.034 121.211 121.223 0.037 0.000 2.054 1126 L HA -0.328 4.013 4.340 0.002 0.000 0.220 1126 L C 2.696 179.570 176.870 0.005 0.000 1.081 1126 L CA 1.992 56.821 54.840 -0.018 0.000 0.780 1126 L CB -1.741 40.386 42.059 0.114 0.000 0.893 1126 L HN 0.376 nan 8.230 nan 0.000 0.438 1127 L N -0.805 120.438 121.223 0.033 0.000 1.978 1127 L HA -0.241 4.100 4.340 0.002 0.000 0.218 1127 L C 0.371 177.249 176.870 0.015 0.000 1.075 1127 L CA 1.303 56.154 54.840 0.020 0.000 0.767 1127 L CB -0.594 41.479 42.059 0.023 0.000 0.890 1127 L HN 0.308 nan 8.230 nan 0.000 0.434 1128 D N -0.525 119.892 120.400 0.028 0.000 2.524 1128 D HA 0.165 4.806 4.640 0.002 0.000 0.222 1128 D C 0.543 176.846 176.300 0.005 0.000 1.142 1128 D CA 0.222 54.238 54.000 0.027 0.000 0.973 1128 D CB 1.023 41.853 40.800 0.049 0.000 1.025 1128 D HN 0.224 nan 8.370 nan 0.000 0.519 1129 Q N 0.446 120.232 119.800 -0.023 0.000 1.392 1129 Q HA 0.095 4.435 4.340 0.002 0.000 0.141 1129 Q C 0.860 176.843 176.000 -0.029 0.000 0.677 1129 Q CA 0.621 56.387 55.803 -0.062 0.000 0.649 1129 Q CB 0.277 28.894 28.738 -0.202 0.000 1.133 1129 Q HN 0.473 nan 8.270 nan 0.000 0.340 1130 G N 0.689 109.485 108.800 -0.007 0.000 2.318 1130 G HA2 -0.080 3.881 3.960 0.002 0.000 0.172 1130 G HA3 -0.080 3.881 3.960 0.002 0.000 0.172 1130 G C -0.168 174.748 174.900 0.028 0.000 1.002 1130 G CA 0.149 45.254 45.100 0.009 0.000 0.697 1130 G HN 0.156 nan 8.290 nan 0.000 0.483 1131 L N 0.000 121.248 121.223 0.041 0.000 2.949 1131 L HA 0.000 4.341 4.340 0.002 0.000 0.249 1131 L CA 0.000 54.875 54.840 0.059 0.000 0.813 1131 L CB 0.000 42.154 42.059 0.159 0.000 0.961 1131 L HN 0.000 nan 8.230 nan 0.000 0.502