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 2qsr_1_A DATA FIRST_RESID 1005 DATA SEQUENCE SLRTKGNAEL ILQIDAYLPD TYISDQRHKI EIYKKIRQID NRVNYEELQE DATA SEQUENCE ELIDRFGEYP DVVAYLLEIG LVKSYLDKVF VQRVERKDNK ITIQFEKVTQ DATA SEQUENCE RLFLAQDYFK ALSVTNLKAG IAENKGLXEL VFDVQNKKDY EILEGLLIFG DATA SEQUENCE ESLLEIKESK E 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 1005 S HA 0.000 nan 4.470 nan 0.000 0.327 1005 S C 0.000 174.613 174.600 0.022 0.000 1.055 1005 S CA 0.000 58.203 58.200 0.006 0.000 1.107 1005 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 1006 L N -0.536 120.704 121.223 0.028 0.000 5.359 1006 L HA -0.230 4.110 4.340 -0.000 0.000 0.419 1006 L C 0.660 177.561 176.870 0.051 0.000 0.881 1006 L CA 1.902 56.762 54.840 0.032 0.000 1.682 1006 L CB -0.417 41.656 42.059 0.023 0.000 1.375 1006 L HN 0.731 nan 8.230 nan 0.000 0.618 1007 R N -0.260 120.285 120.500 0.075 0.000 2.207 1007 R HA 0.203 4.543 4.340 -0.000 0.000 0.334 1007 R C 1.148 177.552 176.300 0.173 0.000 1.013 1007 R CA 0.691 56.864 56.100 0.122 0.000 0.858 1007 R CB 1.431 31.827 30.300 0.159 0.000 1.094 1007 R HN 0.112 nan 8.270 nan 0.000 0.457 1008 T N 2.566 117.192 114.554 0.119 0.000 2.942 1008 T HA -0.013 4.337 4.350 -0.000 0.000 0.265 1008 T C 0.207 174.937 174.700 0.050 0.000 1.062 1008 T CA 1.038 63.191 62.100 0.089 0.000 1.139 1008 T CB 0.147 69.034 68.868 0.032 0.000 0.883 1008 T HN 0.641 nan 8.240 nan 0.000 0.468 1009 K N -0.881 119.514 120.400 -0.008 0.000 2.579 1009 K HA 0.580 4.900 4.320 -0.000 0.000 0.284 1009 K C 0.153 176.625 176.600 -0.214 0.000 0.990 1009 K CA -0.754 55.333 56.287 -0.333 0.000 0.880 1009 K CB 0.886 33.245 32.500 -0.236 0.000 1.488 1009 K HN 0.040 nan 8.250 nan 0.000 0.425 1010 G N 0.277 108.816 108.800 -0.435 0.000 2.574 1010 G HA2 0.263 4.223 3.960 -0.000 0.000 0.248 1010 G HA3 0.263 4.223 3.960 -0.000 0.000 0.248 1010 G C -0.863 174.032 174.900 -0.009 0.000 1.422 1010 G CA -0.417 44.677 45.100 -0.009 0.000 1.051 1010 G HN 0.605 nan 8.290 nan 0.000 0.560 1011 N N -0.881 117.847 118.700 0.047 0.000 2.701 1011 N HA 0.453 5.193 4.740 -0.000 0.000 0.258 1011 N C -0.379 175.154 175.510 0.039 0.000 1.262 1011 N CA -0.318 52.749 53.050 0.029 0.000 0.780 1011 N CB 1.016 39.522 38.487 0.032 0.000 1.380 1011 N HN 0.651 nan 8.380 nan 0.000 0.548 1012 A N 1.775 124.614 122.820 0.032 0.000 2.371 1012 A HA 0.346 4.666 4.320 -0.000 0.000 0.257 1012 A C 0.195 177.788 177.584 0.014 0.000 1.089 1012 A CA -0.397 51.659 52.037 0.031 0.000 0.794 1012 A CB 0.322 19.342 19.000 0.033 0.000 1.029 1012 A HN 0.654 nan 8.150 nan 0.000 0.488 1013 E N 1.685 121.887 120.200 0.004 0.000 2.115 1013 E HA 0.418 4.768 4.350 -0.000 0.000 0.282 1013 E C -1.612 174.976 176.600 -0.020 0.000 0.987 1013 E CA -0.552 55.844 56.400 -0.006 0.000 0.797 1013 E CB 0.499 30.195 29.700 -0.007 0.000 1.086 1013 E HN 0.432 nan 8.360 nan 0.000 0.397 1014 L N 6.417 127.629 121.223 -0.018 0.000 2.276 1014 L HA 0.375 4.715 4.340 -0.000 0.000 0.286 1014 L C -0.490 176.361 176.870 -0.033 0.000 1.024 1014 L CA -0.206 54.617 54.840 -0.029 0.000 0.826 1014 L CB 1.213 43.261 42.059 -0.018 0.000 1.211 1014 L HN 0.598 nan 8.230 nan 0.000 0.422 1015 I N 5.225 125.768 120.570 -0.045 0.000 2.442 1015 I HA 0.148 4.318 4.170 -0.000 0.000 0.279 1015 I C 0.293 176.375 176.117 -0.060 0.000 1.081 1015 I CA -0.011 61.262 61.300 -0.045 0.000 1.197 1015 I CB 0.759 38.733 38.000 -0.043 0.000 1.394 1015 I HN 0.446 nan 8.210 nan 0.000 0.488 1016 L N 3.045 124.232 121.223 -0.061 0.000 2.638 1016 L HA 0.214 4.554 4.340 -0.000 0.000 0.232 1016 L C 1.172 177.992 176.870 -0.082 0.000 1.099 1016 L CA 0.563 55.352 54.840 -0.084 0.000 0.883 1016 L CB -0.529 41.474 42.059 -0.094 0.000 1.136 1016 L HN 0.500 nan 8.230 nan 0.000 0.492 1017 Q N 0.111 119.875 119.800 -0.061 0.000 2.461 1017 Q HA -0.216 4.124 4.340 -0.000 0.000 0.273 1017 Q C -0.229 175.729 176.000 -0.070 0.000 1.163 1017 Q CA 0.451 56.221 55.803 -0.055 0.000 0.929 1017 Q CB -1.480 27.226 28.738 -0.053 0.000 1.334 1017 Q HN 0.254 nan 8.270 nan 0.000 0.499 1018 I N 0.875 121.394 120.570 -0.086 0.000 2.396 1018 I HA 0.183 4.353 4.170 -0.000 0.000 0.292 1018 I C 0.633 176.738 176.117 -0.020 0.000 0.999 1018 I CA -0.291 60.935 61.300 -0.123 0.000 1.310 1018 I CB 0.973 38.840 38.000 -0.221 0.000 1.404 1018 I HN -0.022 nan 8.210 nan 0.000 0.496 1019 D N 5.850 126.276 120.400 0.043 0.000 2.339 1019 D HA 0.518 5.158 4.640 -0.000 0.000 0.241 1019 D C -0.152 176.332 176.300 0.307 0.000 1.183 1019 D CA 0.167 54.258 54.000 0.152 0.000 0.859 1019 D CB 1.530 42.423 40.800 0.155 0.000 1.067 1019 D HN 0.657 nan 8.370 nan 0.000 0.484 1020 A N 3.157 126.168 122.820 0.320 0.000 2.408 1020 A HA 0.667 4.987 4.320 -0.000 0.000 0.295 1020 A C -1.350 176.507 177.584 0.455 0.000 1.040 1020 A CA -0.742 51.512 52.037 0.362 0.000 0.707 1020 A CB 1.181 20.344 19.000 0.272 0.000 1.235 1020 A HN 0.523 nan 8.150 nan 0.000 0.418 1021 Y N -0.018 120.360 120.300 0.131 0.000 2.960 1021 Y HA 0.642 5.192 4.550 -0.000 0.000 0.361 1021 Y C -2.445 173.498 175.900 0.072 0.000 1.318 1021 Y CA -1.754 56.454 58.100 0.180 0.000 1.103 1021 Y CB 0.252 38.823 38.460 0.185 0.000 1.650 1021 Y HN 0.404 nan 8.280 nan 0.000 0.436 1022 L N 3.402 124.605 121.223 -0.033 0.000 2.277 1022 L HA 0.604 4.944 4.340 -0.000 0.000 0.284 1022 L C -2.588 174.174 176.870 -0.180 0.000 1.028 1022 L CA -2.475 52.203 54.840 -0.270 0.000 0.835 1022 L CB 0.411 42.206 42.059 -0.440 0.000 1.215 1022 L HN 0.440 nan 8.230 nan 0.000 0.425 1023 P HA 0.208 nan 4.420 nan 0.000 0.279 1023 P C 0.149 177.453 177.300 0.006 0.000 1.239 1023 P CA -0.384 62.642 63.100 -0.123 0.000 0.789 1023 P CB 0.969 32.544 31.700 -0.209 0.000 0.933 1024 D N 0.839 121.283 120.400 0.073 0.000 2.190 1024 D HA -0.141 4.498 4.640 -0.000 0.000 0.200 1024 D C 1.443 177.757 176.300 0.024 0.000 0.992 1024 D CA 1.684 55.708 54.000 0.041 0.000 0.854 1024 D CB -0.705 40.130 40.800 0.058 0.000 0.936 1024 D HN 0.422 nan 8.370 nan 0.000 0.462 1025 T N -1.004 113.575 114.554 0.042 0.000 2.881 1025 T HA -0.194 4.156 4.350 -0.000 0.000 0.270 1025 T C 1.772 176.523 174.700 0.084 0.000 1.068 1025 T CA 0.860 62.990 62.100 0.049 0.000 1.131 1025 T CB -0.265 68.632 68.868 0.048 0.000 0.871 1025 T HN 0.202 nan 8.240 nan 0.000 0.479 1026 Y N 1.143 121.388 120.300 -0.092 0.000 2.301 1026 Y HA 0.456 5.005 4.550 -0.000 0.000 0.295 1026 Y C 0.532 176.330 175.900 -0.170 0.000 1.126 1026 Y CA -0.665 57.367 58.100 -0.114 0.000 1.154 1026 Y CB 0.499 38.856 38.460 -0.170 0.000 1.075 1026 Y HN 0.078 nan 8.280 nan 0.000 0.534 1027 I N 0.868 121.280 120.570 -0.264 0.000 2.439 1027 I HA 0.154 4.324 4.170 -0.000 0.000 0.283 1027 I C 0.790 176.802 176.117 -0.175 0.000 1.023 1027 I CA -0.166 60.898 61.300 -0.393 0.000 1.100 1027 I CB 1.940 39.579 38.000 -0.600 0.000 1.238 1027 I HN 0.058 nan 8.210 nan 0.000 0.445 1028 S N 2.680 118.299 115.700 -0.135 0.000 2.371 1028 S HA 0.002 4.472 4.470 -0.000 0.000 0.219 1028 S C 0.765 175.336 174.600 -0.050 0.000 1.040 1028 S CA 0.183 58.343 58.200 -0.066 0.000 0.958 1028 S CB -0.037 63.133 63.200 -0.049 0.000 0.860 1028 S HN 0.644 nan 8.310 nan 0.000 0.487 1029 D N 1.693 122.034 120.400 -0.098 0.000 2.450 1029 D HA 0.072 4.711 4.640 -0.000 0.000 0.247 1029 D C 0.969 177.342 176.300 0.123 0.000 1.162 1029 D CA 0.229 54.240 54.000 0.019 0.000 0.879 1029 D CB 1.005 41.834 40.800 0.048 0.000 1.163 1029 D HN 0.403 nan 8.370 nan 0.000 0.472 1030 Q N 3.355 123.226 119.800 0.118 0.000 1.985 1030 Q HA -0.244 4.096 4.340 -0.000 0.000 0.207 1030 Q C 2.090 178.170 176.000 0.133 0.000 0.996 1030 Q CA 1.859 57.728 55.803 0.110 0.000 0.851 1030 Q CB 0.132 28.920 28.738 0.084 0.000 0.921 1030 Q HN 0.541 nan 8.270 nan 0.000 0.418 1031 R N -0.614 119.963 120.500 0.129 0.000 2.159 1031 R HA -0.147 4.193 4.340 -0.000 0.000 0.237 1031 R C 2.027 178.350 176.300 0.039 0.000 1.131 1031 R CA 1.446 57.585 56.100 0.066 0.000 0.982 1031 R CB -0.704 29.604 30.300 0.013 0.000 0.868 1031 R HN 0.465 nan 8.270 nan 0.000 0.453 1032 H N 1.826 120.915 119.070 0.032 0.000 2.253 1032 H HA -0.067 4.489 4.556 0.000 0.000 0.296 1032 H C 1.938 177.246 175.328 -0.033 0.000 1.067 1032 H CA 1.853 57.916 56.048 0.024 0.000 1.245 1032 H CB -0.162 29.627 29.762 0.045 0.000 1.364 1032 H HN 0.178 nan 8.280 nan 0.000 0.494 1033 K N 0.603 121.054 120.400 0.086 0.000 2.044 1033 K HA -0.233 4.087 4.320 -0.000 0.000 0.224 1033 K C 2.335 178.983 176.600 0.079 0.000 1.056 1033 K CA 2.190 58.455 56.287 -0.036 0.000 0.962 1033 K CB -0.447 32.090 32.500 0.061 0.000 0.730 1033 K HN 0.183 nan 8.250 nan 0.000 0.453 1034 I N 0.941 121.614 120.570 0.172 0.000 2.091 1034 I HA -0.394 3.776 4.170 -0.000 0.000 0.240 1034 I C 2.817 179.015 176.117 0.135 0.000 1.046 1034 I CA 1.866 63.277 61.300 0.184 0.000 1.306 1034 I CB -0.518 37.546 38.000 0.107 0.000 1.018 1034 I HN 0.393 nan 8.210 nan 0.000 0.404 1035 E N 1.466 121.706 120.200 0.066 0.000 2.023 1035 E HA -0.265 4.085 4.350 -0.000 0.000 0.196 1035 E C 2.235 178.859 176.600 0.040 0.000 1.003 1035 E CA 1.900 58.322 56.400 0.036 0.000 0.809 1035 E CB -0.148 29.548 29.700 -0.007 0.000 0.755 1035 E HN 0.379 nan 8.360 nan 0.000 0.449 1036 I N 0.456 121.028 120.570 0.002 0.000 2.286 1036 I HA -0.242 3.928 4.170 -0.000 0.000 0.248 1036 I C 2.135 178.235 176.117 -0.028 0.000 1.115 1036 I CA 1.064 62.334 61.300 -0.049 0.000 1.392 1036 I CB -0.571 37.337 38.000 -0.154 0.000 1.065 1036 I HN 0.211 nan 8.210 nan 0.000 0.418 1037 Y N 1.059 121.360 120.300 0.002 0.000 2.097 1037 Y HA -0.319 4.231 4.550 -0.000 0.000 0.282 1037 Y C 2.649 178.556 175.900 0.012 0.000 1.152 1037 Y CA 1.891 59.997 58.100 0.010 0.000 1.136 1037 Y CB -0.833 37.638 38.460 0.018 0.000 0.975 1037 Y HN 0.151 nan 8.280 nan 0.000 0.498 1038 K N 0.306 120.820 120.400 0.190 0.000 2.001 1038 K HA -0.239 4.080 4.320 -0.000 0.000 0.214 1038 K C 2.197 178.844 176.600 0.078 0.000 1.050 1038 K CA 1.845 58.195 56.287 0.104 0.000 0.934 1038 K CB -0.177 32.365 32.500 0.071 0.000 0.718 1038 K HN -0.051 nan 8.250 nan 0.000 0.443 1039 K N 0.749 121.186 120.400 0.061 0.000 2.127 1039 K HA -0.208 4.111 4.320 -0.000 0.000 0.212 1039 K C 2.115 178.744 176.600 0.047 0.000 1.050 1039 K CA 1.946 58.258 56.287 0.042 0.000 0.929 1039 K CB -0.417 32.098 32.500 0.026 0.000 0.715 1039 K HN 0.393 nan 8.250 nan 0.000 0.457 1040 I N 0.267 120.875 120.570 0.062 0.000 2.202 1040 I HA -0.247 3.923 4.170 -0.000 0.000 0.242 1040 I C 2.225 178.389 176.117 0.078 0.000 1.091 1040 I CA 1.000 62.343 61.300 0.072 0.000 1.368 1040 I CB -0.179 37.877 38.000 0.093 0.000 1.058 1040 I HN 0.162 nan 8.210 nan 0.000 0.410 1041 R N 0.558 121.109 120.500 0.085 0.000 2.293 1041 R HA -0.144 4.196 4.340 -0.000 0.000 0.219 1041 R C 1.699 178.023 176.300 0.039 0.000 1.091 1041 R CA 0.661 56.796 56.100 0.059 0.000 1.004 1041 R CB -0.095 30.237 30.300 0.054 0.000 0.865 1041 R HN 0.453 nan 8.270 nan 0.000 0.469 1042 Q N 0.284 120.108 119.800 0.040 0.000 2.425 1042 Q HA 0.109 4.449 4.340 -0.000 0.000 0.204 1042 Q C 0.526 176.538 176.000 0.021 0.000 0.933 1042 Q CA 0.342 56.161 55.803 0.027 0.000 0.939 1042 Q CB 0.323 29.077 28.738 0.027 0.000 1.044 1042 Q HN 0.386 nan 8.270 nan 0.000 0.513 1043 I N 2.401 122.989 120.570 0.031 0.000 2.574 1043 I HA -0.098 4.072 4.170 -0.000 0.000 0.291 1043 I C 1.069 177.175 176.117 -0.017 0.000 1.131 1043 I CA 0.155 61.473 61.300 0.030 0.000 1.352 1043 I CB 0.226 38.267 38.000 0.068 0.000 1.431 1043 I HN -0.067 nan 8.210 nan 0.000 0.543 1044 D N 4.894 125.274 120.400 -0.034 0.000 2.277 1044 D HA -0.026 4.614 4.640 -0.000 0.000 0.209 1044 D C 0.391 176.605 176.300 -0.145 0.000 0.970 1044 D CA 0.866 54.819 54.000 -0.078 0.000 0.874 1044 D CB 0.427 41.195 40.800 -0.055 0.000 0.982 1044 D HN 0.771 nan 8.370 nan 0.000 0.504 1045 N N -2.343 116.288 118.700 -0.116 0.000 3.316 1045 N HA 0.184 4.924 4.740 -0.000 0.000 0.300 1045 N C 0.432 175.897 175.510 -0.075 0.000 1.567 1045 N CA -0.792 52.155 53.050 -0.172 0.000 0.821 1045 N CB 1.069 39.487 38.487 -0.115 0.000 1.748 1045 N HN -0.213 nan 8.380 nan 0.000 0.603 1046 R N -0.358 120.115 120.500 -0.046 0.000 2.080 1046 R HA -0.145 4.195 4.340 -0.000 0.000 0.236 1046 R C 1.796 178.194 176.300 0.164 0.000 1.137 1046 R CA 2.366 58.503 56.100 0.061 0.000 0.943 1046 R CB -0.746 29.607 30.300 0.088 0.000 0.846 1046 R HN 0.540 nan 8.270 nan 0.000 0.431 1047 V N 0.240 120.215 119.914 0.102 0.000 2.380 1047 V HA -0.282 3.838 4.120 -0.000 0.000 0.251 1047 V C 1.428 177.583 176.094 0.103 0.000 1.063 1047 V CA 2.242 64.602 62.300 0.099 0.000 1.055 1047 V CB -0.918 30.941 31.823 0.059 0.000 0.657 1047 V HN 0.458 nan 8.190 nan 0.000 0.455 1048 N N -0.242 118.514 118.700 0.093 0.000 1.997 1048 N HA -0.287 4.453 4.740 -0.000 0.000 0.198 1048 N C 1.815 177.397 175.510 0.121 0.000 1.070 1048 N CA 2.118 55.219 53.050 0.085 0.000 0.864 1048 N CB -0.675 37.854 38.487 0.069 0.000 1.066 1048 N HN 0.633 nan 8.380 nan 0.000 0.425 1049 Y N 2.159 122.465 120.300 0.009 0.000 2.066 1049 Y HA -0.409 4.141 4.550 0.000 0.000 0.235 1049 Y C 2.255 178.172 175.900 0.028 0.000 1.262 1049 Y CA 2.315 60.426 58.100 0.018 0.000 1.032 1049 Y CB -0.651 37.828 38.460 0.033 0.000 0.832 1049 Y HN 0.235 nan 8.280 nan 0.000 0.520 1050 E N -0.296 119.968 120.200 0.107 0.000 2.058 1050 E HA -0.268 4.082 4.350 -0.000 0.000 0.194 1050 E C 2.085 178.661 176.600 -0.039 0.000 0.997 1050 E CA 1.728 58.118 56.400 -0.017 0.000 0.801 1050 E CB -0.333 29.438 29.700 0.117 0.000 0.746 1050 E HN 0.712 nan 8.360 nan 0.000 0.450 1051 E N 0.449 120.655 120.200 0.010 0.000 2.153 1051 E HA -0.184 4.166 4.350 -0.000 0.000 0.194 1051 E C 2.039 178.634 176.600 -0.008 0.000 0.988 1051 E CA 0.458 56.863 56.400 0.008 0.000 0.811 1051 E CB -0.016 29.698 29.700 0.022 0.000 0.746 1051 E HN 0.067 nan 8.360 nan 0.000 0.466 1052 L N 1.420 122.625 121.223 -0.030 0.000 2.093 1052 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 1052 L C 2.021 178.852 176.870 -0.064 0.000 1.085 1052 L CA 1.741 56.557 54.840 -0.041 0.000 0.755 1052 L CB -0.440 41.589 42.059 -0.050 0.000 0.904 1052 L HN 0.098 nan 8.230 nan 0.000 0.435 1053 Q N -1.049 118.674 119.800 -0.128 0.000 1.993 1053 Q HA -0.217 4.123 4.340 -0.000 0.000 0.202 1053 Q C 2.025 178.056 176.000 0.051 0.000 0.984 1053 Q CA 2.014 57.784 55.803 -0.055 0.000 0.837 1053 Q CB -0.381 28.295 28.738 -0.103 0.000 0.902 1053 Q HN 0.443 nan 8.270 nan 0.000 0.423 1054 E N 0.893 121.104 120.200 0.018 0.000 2.136 1054 E HA -0.291 4.059 4.350 -0.000 0.000 0.202 1054 E C 1.813 178.443 176.600 0.050 0.000 1.019 1054 E CA 1.668 58.087 56.400 0.033 0.000 0.819 1054 E CB -0.345 29.364 29.700 0.016 0.000 0.739 1054 E HN 0.536 nan 8.360 nan 0.000 0.458 1055 E N -0.126 120.103 120.200 0.048 0.000 2.047 1055 E HA -0.144 4.206 4.350 -0.000 0.000 0.191 1055 E C 2.295 178.974 176.600 0.132 0.000 0.987 1055 E CA 1.241 57.679 56.400 0.064 0.000 0.799 1055 E CB -0.196 29.539 29.700 0.059 0.000 0.752 1055 E HN 0.352 nan 8.360 nan 0.000 0.449 1056 L N 0.288 121.628 121.223 0.195 0.000 2.017 1056 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 1056 L C 2.560 179.677 176.870 0.412 0.000 1.073 1056 L CA 0.887 55.958 54.840 0.386 0.000 0.745 1056 L CB -0.376 41.864 42.059 0.300 0.000 0.894 1056 L HN 0.237 nan 8.230 nan 0.000 0.432 1057 I N 0.128 120.889 120.570 0.317 0.000 2.179 1057 I HA -0.323 3.847 4.170 -0.000 0.000 0.242 1057 I C 2.273 178.459 176.117 0.114 0.000 1.088 1057 I CA 1.558 62.997 61.300 0.232 0.000 1.357 1057 I CB -0.409 37.672 38.000 0.136 0.000 1.051 1057 I HN 0.275 nan 8.210 nan 0.000 0.409 1058 D N 1.302 121.743 120.400 0.068 0.000 2.133 1058 D HA -0.246 4.394 4.640 -0.000 0.000 0.192 1058 D C 2.024 178.274 176.300 -0.083 0.000 1.001 1058 D CA 1.694 55.691 54.000 -0.005 0.000 0.844 1058 D CB 0.027 40.821 40.800 -0.009 0.000 0.944 1058 D HN 0.457 nan 8.370 nan 0.000 0.447 1059 R N -1.971 118.430 120.500 -0.165 0.000 2.543 1059 R HA 0.278 4.618 4.340 -0.000 0.000 0.323 1059 R C 0.345 176.123 176.300 -0.870 0.000 1.002 1059 R CA -0.078 55.734 56.100 -0.479 0.000 1.106 1059 R CB -0.175 29.776 30.300 -0.583 0.000 1.280 1059 R HN 0.149 nan 8.270 nan 0.000 0.549 1060 F N 0.327 120.225 119.950 -0.087 0.000 2.974 1060 F HA 0.396 4.923 4.527 -0.000 0.000 0.357 1060 F C 1.024 176.834 175.800 0.017 0.000 1.114 1060 F CA 0.026 57.893 58.000 -0.221 0.000 1.099 1060 F CB 1.482 40.049 39.000 -0.722 0.000 1.205 1060 F HN 0.279 nan 8.300 nan 0.000 0.535 1061 G N 0.995 109.924 108.800 0.214 0.000 2.750 1061 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.228 1061 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.228 1061 G C -0.432 174.632 174.900 0.273 0.000 1.367 1061 G CA -0.949 44.266 45.100 0.192 0.000 0.871 1061 G HN 0.042 nan 8.290 nan 0.000 0.560 1062 E N 0.230 120.485 120.200 0.092 0.000 2.442 1062 E HA 0.291 4.641 4.350 -0.000 0.000 0.262 1062 E C 0.225 176.754 176.600 -0.119 0.000 1.004 1062 E CA 0.732 57.072 56.400 -0.100 0.000 0.928 1062 E CB 0.321 29.922 29.700 -0.166 0.000 0.937 1062 E HN 0.568 nan 8.360 nan 0.000 0.446 1063 Y N 0.873 121.001 120.300 -0.288 0.000 2.457 1063 Y HA 0.630 5.180 4.550 -0.000 0.000 0.333 1063 Y C -2.225 173.366 175.900 -0.515 0.000 1.119 1063 Y CA -2.937 54.694 58.100 -0.782 0.000 1.143 1063 Y CB -0.163 37.704 38.460 -0.988 0.000 1.230 1063 Y HN 0.257 nan 8.280 nan 0.000 0.469 1064 P HA 0.145 nan 4.420 nan 0.000 0.276 1064 P C -0.304 176.865 177.300 -0.218 0.000 1.261 1064 P CA -0.207 62.747 63.100 -0.244 0.000 0.800 1064 P CB 1.323 32.888 31.700 -0.224 0.000 1.066 1065 D N -0.178 120.074 120.400 -0.247 0.000 2.149 1065 D HA -0.134 4.506 4.640 -0.000 0.000 0.198 1065 D C 1.754 177.722 176.300 -0.553 0.000 0.990 1065 D CA 1.519 55.257 54.000 -0.437 0.000 0.839 1065 D CB -0.628 39.941 40.800 -0.385 0.000 0.948 1065 D HN 0.253 nan 8.370 nan 0.000 0.460 1066 V N -1.062 118.708 119.914 -0.239 0.000 2.594 1066 V HA -0.177 3.943 4.120 -0.000 0.000 0.253 1066 V C 2.282 178.299 176.094 -0.128 0.000 1.069 1066 V CA 1.155 63.421 62.300 -0.057 0.000 1.082 1066 V CB -0.878 30.909 31.823 -0.061 0.000 0.680 1066 V HN 0.023 nan 8.190 nan 0.000 0.469 1067 V N 0.862 120.623 119.914 -0.255 0.000 2.407 1067 V HA -0.029 4.091 4.120 -0.000 0.000 0.245 1067 V C 3.124 179.051 176.094 -0.278 0.000 1.041 1067 V CA 1.808 63.928 62.300 -0.299 0.000 1.040 1067 V CB -1.043 30.505 31.823 -0.458 0.000 0.671 1067 V HN 0.636 nan 8.190 nan 0.000 0.455 1068 A N -0.339 122.367 122.820 -0.190 0.000 1.903 1068 A HA -0.281 4.039 4.320 -0.000 0.000 0.219 1068 A C 2.080 179.666 177.584 0.004 0.000 1.191 1068 A CA 2.395 54.392 52.037 -0.066 0.000 0.638 1068 A CB -0.858 18.107 19.000 -0.057 0.000 0.823 1068 A HN 0.572 nan 8.150 nan 0.000 0.451 1069 Y N -0.559 119.771 120.300 0.050 0.000 2.200 1069 Y HA -0.087 4.463 4.550 -0.000 0.000 0.290 1069 Y C 2.262 178.197 175.900 0.059 0.000 1.137 1069 Y CA 0.413 58.554 58.100 0.068 0.000 1.163 1069 Y CB -0.962 37.541 38.460 0.071 0.000 0.988 1069 Y HN 0.240 nan 8.280 nan 0.000 0.518 1070 L N -0.530 120.803 121.223 0.183 0.000 2.013 1070 L HA -0.279 4.061 4.340 -0.000 0.000 0.212 1070 L C 2.180 179.117 176.870 0.112 0.000 1.073 1070 L CA 1.609 56.530 54.840 0.134 0.000 0.753 1070 L CB -0.574 41.531 42.059 0.077 0.000 0.890 1070 L HN 0.285 nan 8.230 nan 0.000 0.432 1071 L N -0.631 120.628 121.223 0.059 0.000 1.989 1071 L HA -0.266 4.074 4.340 -0.000 0.000 0.211 1071 L C 2.548 179.584 176.870 0.277 0.000 1.071 1071 L CA 1.422 56.331 54.840 0.116 0.000 0.749 1071 L CB -0.548 41.494 42.059 -0.028 0.000 0.890 1071 L HN 0.252 nan 8.230 nan 0.000 0.431 1072 E N 0.754 121.122 120.200 0.281 0.000 2.038 1072 E HA -0.214 4.136 4.350 -0.000 0.000 0.195 1072 E C 2.092 178.785 176.600 0.156 0.000 1.000 1072 E CA 1.462 58.019 56.400 0.262 0.000 0.803 1072 E CB -0.232 29.630 29.700 0.270 0.000 0.750 1072 E HN 0.364 nan 8.360 nan 0.000 0.448 1073 I N -0.067 120.590 120.570 0.145 0.000 2.194 1073 I HA -0.272 3.898 4.170 -0.000 0.000 0.246 1073 I C 2.366 178.535 176.117 0.087 0.000 1.093 1073 I CA 1.319 62.675 61.300 0.094 0.000 1.355 1073 I CB -0.846 37.206 38.000 0.086 0.000 1.046 1073 I HN 0.260 nan 8.210 nan 0.000 0.413 1074 G N 1.371 110.236 108.800 0.109 0.000 2.459 1074 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.217 1074 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.217 1074 G C 1.607 176.546 174.900 0.065 0.000 1.183 1074 G CA 1.005 46.161 45.100 0.094 0.000 0.776 1074 G HN 0.271 nan 8.290 nan 0.000 0.552 1075 L N 0.878 122.138 121.223 0.061 0.000 1.943 1075 L HA -0.087 4.253 4.340 -0.000 0.000 0.215 1075 L C 2.945 179.857 176.870 0.071 0.000 1.074 1075 L CA 1.904 56.711 54.840 -0.055 0.000 0.759 1075 L CB -1.022 40.799 42.059 -0.398 0.000 0.888 1075 L HN 0.108 nan 8.230 nan 0.000 0.433 1076 V N 0.330 120.307 119.914 0.106 0.000 2.233 1076 V HA -0.493 3.626 4.120 -0.000 0.000 0.256 1076 V C 2.736 178.935 176.094 0.175 0.000 1.069 1076 V CA 2.743 65.142 62.300 0.165 0.000 1.054 1076 V CB -0.912 30.955 31.823 0.072 0.000 0.664 1076 V HN 0.662 nan 8.190 nan 0.000 0.453 1077 K N 0.202 120.655 120.400 0.088 0.000 2.059 1077 K HA -0.284 4.036 4.320 -0.000 0.000 0.212 1077 K C 2.401 179.019 176.600 0.031 0.000 1.050 1077 K CA 2.223 58.545 56.287 0.058 0.000 0.927 1077 K CB -0.392 32.129 32.500 0.034 0.000 0.714 1077 K HN 0.699 nan 8.250 nan 0.000 0.447 1078 S N -0.370 115.311 115.700 -0.032 0.000 2.380 1078 S HA -0.246 4.224 4.470 -0.000 0.000 0.229 1078 S C 1.937 176.426 174.600 -0.186 0.000 1.043 1078 S CA 1.518 59.627 58.200 -0.152 0.000 1.038 1078 S CB -0.821 62.215 63.200 -0.274 0.000 0.872 1078 S HN 0.415 nan 8.310 nan 0.000 0.456 1079 Y N 1.859 122.144 120.300 -0.026 0.000 2.109 1079 Y HA 0.078 4.628 4.550 -0.000 0.000 0.285 1079 Y C 2.662 178.571 175.900 0.015 0.000 1.131 1079 Y CA 0.926 59.017 58.100 -0.014 0.000 1.121 1079 Y CB -0.660 37.793 38.460 -0.011 0.000 0.987 1079 Y HN 0.163 nan 8.280 nan 0.000 0.495 1080 L N 0.168 121.527 121.223 0.227 0.000 2.129 1080 L HA -0.256 4.084 4.340 -0.000 0.000 0.212 1080 L C 1.647 178.585 176.870 0.114 0.000 1.087 1080 L CA 1.769 56.727 54.840 0.197 0.000 0.757 1080 L CB -1.370 40.784 42.059 0.159 0.000 0.896 1080 L HN 0.313 nan 8.230 nan 0.000 0.434 1081 D N 0.291 120.701 120.400 0.018 0.000 2.097 1081 D HA -0.142 4.498 4.640 -0.000 0.000 0.197 1081 D C 2.200 178.324 176.300 -0.292 0.000 0.984 1081 D CA 1.038 54.980 54.000 -0.096 0.000 0.826 1081 D CB 0.026 40.766 40.800 -0.100 0.000 0.973 1081 D HN 0.337 nan 8.370 nan 0.000 0.460 1082 K N 0.423 120.691 120.400 -0.220 0.000 2.283 1082 K HA -0.041 4.279 4.320 -0.000 0.000 0.202 1082 K C 1.729 178.173 176.600 -0.259 0.000 1.048 1082 K CA 0.665 56.767 56.287 -0.308 0.000 0.948 1082 K CB 0.254 32.680 32.500 -0.124 0.000 0.742 1082 K HN 0.159 nan 8.250 nan 0.000 0.458 1083 V N -2.422 117.508 119.914 0.027 0.000 3.514 1083 V HA 0.169 4.289 4.120 -0.000 0.000 0.301 1083 V C -0.051 176.381 176.094 0.564 0.000 1.346 1083 V CA -0.305 62.226 62.300 0.386 0.000 1.156 1083 V CB -1.266 30.832 31.823 0.458 0.000 1.029 1083 V HN 0.252 nan 8.190 nan 0.000 0.428 1084 F N -1.624 118.500 119.950 0.292 0.000 3.071 1084 F HA -0.192 4.335 4.527 -0.000 0.000 0.295 1084 F C 0.572 176.606 175.800 0.391 0.000 0.919 1084 F CA 0.450 58.611 58.000 0.269 0.000 1.050 1084 F CB -2.179 36.938 39.000 0.196 0.000 1.040 1084 F HN 0.132 nan 8.300 nan 0.000 0.692 1085 V N 0.937 121.133 119.914 0.470 0.000 2.763 1085 V HA -0.078 4.042 4.120 -0.000 0.000 0.306 1085 V C 1.240 177.439 176.094 0.174 0.000 1.059 1085 V CA 1.164 63.637 62.300 0.289 0.000 1.138 1085 V CB 1.683 33.585 31.823 0.133 0.000 0.940 1085 V HN 0.595 nan 8.190 nan 0.000 0.489 1086 Q N 3.867 123.720 119.800 0.088 0.000 2.402 1086 Q HA 0.252 4.592 4.340 -0.000 0.000 0.231 1086 Q C 0.814 176.819 176.000 0.008 0.000 0.888 1086 Q CA 0.154 56.000 55.803 0.073 0.000 0.938 1086 Q CB 0.638 29.431 28.738 0.091 0.000 1.086 1086 Q HN 0.713 nan 8.270 nan 0.000 0.543 1087 R N -0.010 120.458 120.500 -0.055 0.000 2.563 1087 R HA 0.373 4.713 4.340 -0.000 0.000 0.262 1087 R C -2.136 174.096 176.300 -0.112 0.000 1.128 1087 R CA -0.403 55.658 56.100 -0.065 0.000 0.969 1087 R CB 2.049 32.320 30.300 -0.047 0.000 1.251 1087 R HN 0.021 nan 8.270 nan 0.000 0.442 1088 V N 3.525 123.383 119.914 -0.093 0.000 2.384 1088 V HA 0.466 4.586 4.120 -0.000 0.000 0.287 1088 V C -0.458 175.583 176.094 -0.089 0.000 1.020 1088 V CA -0.527 61.706 62.300 -0.112 0.000 0.850 1088 V CB 1.419 33.172 31.823 -0.117 0.000 0.987 1088 V HN 0.788 nan 8.190 nan 0.000 0.436 1089 E N 4.660 124.808 120.200 -0.086 0.000 2.260 1089 E HA 0.489 4.839 4.350 -0.000 0.000 0.266 1089 E C -0.628 175.932 176.600 -0.067 0.000 0.887 1089 E CA -0.861 55.498 56.400 -0.069 0.000 0.777 1089 E CB 1.705 31.372 29.700 -0.054 0.000 1.205 1089 E HN 0.709 nan 8.360 nan 0.000 0.414 1090 R N 3.676 124.134 120.500 -0.070 0.000 2.254 1090 R HA 0.348 4.688 4.340 -0.000 0.000 0.318 1090 R C -1.146 175.124 176.300 -0.051 0.000 1.031 1090 R CA -0.557 55.503 56.100 -0.067 0.000 0.905 1090 R CB 0.749 30.998 30.300 -0.084 0.000 1.050 1090 R HN 0.312 nan 8.270 nan 0.000 0.456 1091 K N 4.028 124.404 120.400 -0.041 0.000 2.687 1091 K HA 0.160 4.480 4.320 -0.000 0.000 0.249 1091 K C -1.601 174.982 176.600 -0.028 0.000 0.994 1091 K CA -0.392 55.875 56.287 -0.033 0.000 0.913 1091 K CB 0.783 33.265 32.500 -0.029 0.000 1.202 1091 K HN 0.709 nan 8.250 nan 0.000 0.460 1092 D N 4.509 124.892 120.400 -0.028 0.000 2.956 1092 D HA -0.216 4.424 4.640 -0.000 0.000 0.240 1092 D C -0.779 175.507 176.300 -0.024 0.000 1.141 1092 D CA 1.413 55.399 54.000 -0.024 0.000 0.820 1092 D CB -1.013 39.775 40.800 -0.020 0.000 0.988 1092 D HN 1.055 nan 8.370 nan 0.000 0.417 1093 N N -1.316 117.366 118.700 -0.030 0.000 2.708 1093 N HA -0.283 4.457 4.740 -0.000 0.000 0.251 1093 N C -0.203 175.296 175.510 -0.019 0.000 1.123 1093 N CA 0.941 53.974 53.050 -0.029 0.000 0.739 1093 N CB -0.264 38.208 38.487 -0.024 0.000 1.113 1093 N HN 0.195 nan 8.380 nan 0.000 0.561 1094 K N 1.356 121.745 120.400 -0.019 0.000 2.656 1094 K HA 0.466 4.786 4.320 -0.000 0.000 0.241 1094 K C -0.997 175.600 176.600 -0.006 0.000 0.967 1094 K CA -0.246 56.038 56.287 -0.004 0.000 0.946 1094 K CB 0.775 33.269 32.500 -0.010 0.000 1.164 1094 K HN 0.127 nan 8.250 nan 0.000 0.459 1095 I N 2.535 123.115 120.570 0.017 0.000 2.342 1095 I HA 0.234 4.404 4.170 -0.000 0.000 0.291 1095 I C 0.082 176.245 176.117 0.077 0.000 1.010 1095 I CA -0.389 60.906 61.300 -0.009 0.000 1.308 1095 I CB 1.678 39.603 38.000 -0.124 0.000 1.400 1095 I HN 0.503 nan 8.210 nan 0.000 0.488 1096 T N 7.192 121.747 114.554 0.002 0.000 2.906 1096 T HA 0.520 4.870 4.350 -0.000 0.000 0.302 1096 T C -0.588 174.065 174.700 -0.079 0.000 1.002 1096 T CA -0.506 61.588 62.100 -0.010 0.000 0.988 1096 T CB 0.294 69.143 68.868 -0.031 0.000 0.972 1096 T HN 0.312 nan 8.240 nan 0.000 0.447 1097 I N 5.459 125.959 120.570 -0.115 0.000 2.395 1097 I HA 0.364 4.534 4.170 -0.000 0.000 0.289 1097 I C 0.404 176.272 176.117 -0.415 0.000 1.023 1097 I CA -0.495 60.636 61.300 -0.282 0.000 1.350 1097 I CB 1.163 38.948 38.000 -0.358 0.000 1.409 1097 I HN 0.668 nan 8.210 nan 0.000 0.507 1098 Q N 5.627 125.168 119.800 -0.430 0.000 2.372 1098 Q HA 0.612 4.952 4.340 -0.000 0.000 0.273 1098 Q C -1.566 174.205 176.000 -0.383 0.000 1.078 1098 Q CA -0.795 54.784 55.803 -0.372 0.000 0.806 1098 Q CB 2.356 31.022 28.738 -0.119 0.000 1.332 1098 Q HN 0.328 nan 8.270 nan 0.000 0.435 1099 F N 0.169 120.170 119.950 0.085 0.000 2.525 1099 F HA 0.401 4.928 4.527 -0.000 0.000 0.346 1099 F C 0.609 176.494 175.800 0.142 0.000 1.072 1099 F CA -0.980 57.114 58.000 0.157 0.000 1.033 1099 F CB 1.037 40.174 39.000 0.229 0.000 1.324 1099 F HN 0.484 nan 8.300 nan 0.000 0.491 1100 E N 0.027 120.466 120.200 0.399 0.000 2.319 1100 E HA 0.185 4.535 4.350 -0.000 0.000 0.268 1100 E C 0.298 177.009 176.600 0.185 0.000 1.050 1100 E CA -0.570 55.971 56.400 0.235 0.000 0.878 1100 E CB 1.063 30.887 29.700 0.208 0.000 1.066 1100 E HN 0.495 nan 8.360 nan 0.000 0.406 1101 K N 0.530 120.995 120.400 0.109 0.000 2.281 1101 K HA -0.148 4.172 4.320 -0.000 0.000 0.203 1101 K C 1.752 178.366 176.600 0.023 0.000 1.046 1101 K CA 0.538 56.868 56.287 0.072 0.000 0.938 1101 K CB -0.042 32.484 32.500 0.043 0.000 0.737 1101 K HN 0.238 nan 8.250 nan 0.000 0.458 1102 V N 1.591 121.491 119.914 -0.024 0.000 2.407 1102 V HA -0.269 3.851 4.120 -0.000 0.000 0.248 1102 V C 2.457 178.462 176.094 -0.148 0.000 1.055 1102 V CA 2.341 64.561 62.300 -0.133 0.000 1.049 1102 V CB -0.805 30.848 31.823 -0.283 0.000 0.662 1102 V HN 0.589 nan 8.190 nan 0.000 0.455 1103 T N -1.880 112.645 114.554 -0.048 0.000 2.822 1103 T HA -0.334 4.016 4.350 -0.000 0.000 0.270 1103 T C 1.642 176.283 174.700 -0.097 0.000 1.064 1103 T CA 1.728 63.788 62.100 -0.066 0.000 1.131 1103 T CB -0.520 68.451 68.868 0.172 0.000 0.858 1103 T HN 0.595 nan 8.240 nan 0.000 0.483 1104 Q N 0.100 119.890 119.800 -0.017 0.000 2.368 1104 Q HA -0.040 4.300 4.340 -0.000 0.000 0.210 1104 Q C 2.557 178.507 176.000 -0.083 0.000 0.982 1104 Q CA 0.804 56.599 55.803 -0.014 0.000 0.884 1104 Q CB -0.112 28.636 28.738 0.016 0.000 0.933 1104 Q HN 0.447 nan 8.270 nan 0.000 0.460 1105 R N 0.102 120.515 120.500 -0.146 0.000 2.100 1105 R HA 0.037 4.377 4.340 -0.000 0.000 0.220 1105 R C 2.096 178.254 176.300 -0.237 0.000 1.091 1105 R CA 0.808 56.808 56.100 -0.167 0.000 0.986 1105 R CB -0.104 30.089 30.300 -0.180 0.000 0.888 1105 R HN 0.314 nan 8.270 nan 0.000 0.444 1106 L N -0.738 120.235 121.223 -0.416 0.000 2.249 1106 L HA 0.146 4.486 4.340 -0.000 0.000 0.207 1106 L C 0.100 176.601 176.870 -0.616 0.000 1.090 1106 L CA 0.590 55.023 54.840 -0.679 0.000 0.802 1106 L CB -0.077 41.245 42.059 -1.228 0.000 0.947 1106 L HN -0.115 nan 8.230 nan 0.000 0.453 1107 F N -0.297 119.547 119.950 -0.177 0.000 2.577 1107 F HA 0.627 5.154 4.527 -0.000 0.000 0.318 1107 F C -0.057 175.560 175.800 -0.305 0.000 1.065 1107 F CA -1.271 56.532 58.000 -0.329 0.000 0.929 1107 F CB 1.334 39.959 39.000 -0.626 0.000 1.237 1107 F HN -0.312 nan 8.300 nan 0.000 0.468 1108 L N 0.815 121.972 121.223 -0.111 0.000 2.286 1108 L HA 0.640 4.980 4.340 -0.000 0.000 0.265 1108 L C 1.277 178.038 176.870 -0.181 0.000 1.012 1108 L CA -1.044 53.734 54.840 -0.103 0.000 0.818 1108 L CB 1.517 43.543 42.059 -0.055 0.000 1.337 1108 L HN 0.770 nan 8.230 nan 0.000 0.438 1109 A N 0.516 123.314 122.820 -0.037 0.000 1.892 1109 A HA -0.219 4.101 4.320 -0.000 0.000 0.218 1109 A C 1.932 179.546 177.584 0.050 0.000 1.188 1109 A CA 2.014 54.086 52.037 0.059 0.000 0.631 1109 A CB -0.662 18.380 19.000 0.069 0.000 0.822 1109 A HN 0.881 nan 8.150 nan 0.000 0.447 1110 Q N -0.640 119.163 119.800 0.004 0.000 2.297 1110 Q HA -0.169 4.170 4.340 -0.000 0.000 0.204 1110 Q C 0.785 176.816 176.000 0.052 0.000 0.962 1110 Q CA 1.495 57.334 55.803 0.061 0.000 0.879 1110 Q CB -0.631 28.119 28.738 0.020 0.000 0.947 1110 Q HN 0.578 nan 8.270 nan 0.000 0.462 1111 D N 0.895 121.234 120.400 -0.100 0.000 2.092 1111 D HA -0.156 4.483 4.640 -0.000 0.000 0.193 1111 D C 1.783 177.975 176.300 -0.180 0.000 0.994 1111 D CA 1.352 55.228 54.000 -0.206 0.000 0.828 1111 D CB -0.399 40.193 40.800 -0.348 0.000 0.963 1111 D HN 0.312 nan 8.370 nan 0.000 0.450 1112 Y N 0.038 120.319 120.300 -0.031 0.000 2.114 1112 Y HA -0.142 4.408 4.550 -0.000 0.000 0.284 1112 Y C 2.308 178.300 175.900 0.152 0.000 1.143 1112 Y CA 0.329 58.467 58.100 0.063 0.000 1.135 1112 Y CB -1.180 37.358 38.460 0.131 0.000 0.980 1112 Y HN -0.032 nan 8.280 nan 0.000 0.499 1113 F N 0.992 121.048 119.950 0.176 0.000 2.091 1113 F HA -0.252 4.275 4.527 -0.000 0.000 0.299 1113 F C 2.404 178.248 175.800 0.073 0.000 1.103 1113 F CA 1.728 59.788 58.000 0.101 0.000 1.228 1113 F CB -0.242 38.793 39.000 0.059 0.000 0.984 1113 F HN -0.175 nan 8.300 nan 0.000 0.477 1114 K N 0.912 121.410 120.400 0.164 0.000 2.034 1114 K HA -0.225 4.095 4.320 -0.000 0.000 0.214 1114 K C 2.264 178.849 176.600 -0.024 0.000 1.051 1114 K CA 1.683 57.996 56.287 0.043 0.000 0.931 1114 K CB -1.177 31.345 32.500 0.038 0.000 0.715 1114 K HN 0.375 nan 8.250 nan 0.000 0.446 1115 A N 1.016 123.840 122.820 0.007 0.000 1.877 1115 A HA -0.140 4.180 4.320 -0.000 0.000 0.216 1115 A C 2.478 180.162 177.584 0.167 0.000 1.186 1115 A CA 1.649 53.690 52.037 0.008 0.000 0.620 1115 A CB -0.659 18.236 19.000 -0.174 0.000 0.822 1115 A HN 0.305 nan 8.150 nan 0.000 0.443 1116 L N -0.580 120.767 121.223 0.206 0.000 2.046 1116 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 1116 L C 2.621 179.439 176.870 -0.087 0.000 1.077 1116 L CA 1.431 56.316 54.840 0.075 0.000 0.747 1116 L CB -0.666 41.308 42.059 -0.142 0.000 0.896 1116 L HN 0.257 nan 8.230 nan 0.000 0.432 1117 S N -1.000 114.550 115.700 -0.250 0.000 2.488 1117 S HA -0.135 4.335 4.470 -0.000 0.000 0.246 1117 S C 1.508 176.038 174.600 -0.118 0.000 0.992 1117 S CA 1.040 59.068 58.200 -0.288 0.000 0.963 1117 S CB -0.094 62.905 63.200 -0.334 0.000 0.754 1117 S HN 0.277 nan 8.310 nan 0.000 0.519 1118 V N 0.943 120.826 119.914 -0.051 0.000 3.432 1118 V HA 0.167 4.287 4.120 -0.000 0.000 0.298 1118 V C 0.773 176.875 176.094 0.014 0.000 1.464 1118 V CA 0.679 62.969 62.300 -0.017 0.000 1.046 1118 V CB 0.497 32.309 31.823 -0.018 0.000 0.887 1118 V HN 0.576 nan 8.190 nan 0.000 0.441 1119 T N -2.712 111.867 114.554 0.043 0.000 2.936 1119 T HA 0.282 4.632 4.350 -0.000 0.000 0.282 1119 T C 0.729 175.454 174.700 0.042 0.000 1.003 1119 T CA -0.327 61.813 62.100 0.066 0.000 1.005 1119 T CB 1.334 70.288 68.868 0.143 0.000 1.097 1119 T HN 0.079 nan 8.240 nan 0.000 0.532 1120 N N -0.243 118.481 118.700 0.040 0.000 2.422 1120 N HA 0.186 4.926 4.740 -0.000 0.000 0.181 1120 N C -0.123 175.405 175.510 0.031 0.000 1.080 1120 N CA 0.035 53.100 53.050 0.025 0.000 0.893 1120 N CB -0.608 37.890 38.487 0.018 0.000 0.973 1120 N HN 0.412 nan 8.380 nan 0.000 0.456 1121 L N 1.379 122.644 121.223 0.071 0.000 2.439 1121 L HA 0.107 4.447 4.340 -0.000 0.000 0.269 1121 L C 0.787 177.705 176.870 0.081 0.000 1.179 1121 L CA -0.049 54.861 54.840 0.117 0.000 0.828 1121 L CB 0.241 42.468 42.059 0.279 0.000 1.106 1121 L HN 0.173 nan 8.230 nan 0.000 0.467 1122 K N 2.338 122.762 120.400 0.041 0.000 2.183 1122 K HA 0.829 5.148 4.320 -0.000 0.000 0.274 1122 K C -0.847 175.689 176.600 -0.106 0.000 1.009 1122 K CA -0.522 55.745 56.287 -0.032 0.000 0.888 1122 K CB 1.466 33.951 32.500 -0.025 0.000 1.078 1122 K HN 0.613 nan 8.250 nan 0.000 0.459 1123 A N 2.286 124.977 122.820 -0.216 0.000 2.530 1123 A HA 0.908 5.228 4.320 -0.000 0.000 0.288 1123 A C -0.780 176.655 177.584 -0.248 0.000 1.172 1123 A CA -0.575 51.215 52.037 -0.412 0.000 0.733 1123 A CB 1.840 20.345 19.000 -0.825 0.000 1.320 1123 A HN 0.918 nan 8.150 nan 0.000 0.419 1124 G N -0.881 107.764 108.800 -0.258 0.000 2.677 1124 G HA2 0.585 4.545 3.960 -0.000 0.000 0.291 1124 G HA3 0.585 4.545 3.960 -0.000 0.000 0.291 1124 G C -1.578 173.261 174.900 -0.102 0.000 1.435 1124 G CA -0.511 44.529 45.100 -0.101 0.000 0.826 1124 G HN 0.681 nan 8.290 nan 0.000 0.491 1125 I N 0.630 121.197 120.570 -0.006 0.000 2.474 1125 I HA 0.687 4.857 4.170 -0.000 0.000 0.294 1125 I C 0.310 176.434 176.117 0.013 0.000 1.005 1125 I CA -0.807 60.499 61.300 0.010 0.000 1.113 1125 I CB 2.106 40.163 38.000 0.094 0.000 1.289 1125 I HN 0.688 nan 8.210 nan 0.000 0.436 1126 A N 3.298 126.121 122.820 0.005 0.000 2.454 1126 A HA 0.612 4.932 4.320 -0.000 0.000 0.302 1126 A C -0.897 176.702 177.584 0.025 0.000 1.079 1126 A CA -0.590 51.452 52.037 0.008 0.000 0.731 1126 A CB 1.930 20.924 19.000 -0.009 0.000 1.299 1126 A HN 0.564 nan 8.150 nan 0.000 0.413 1127 E N 1.769 121.985 120.200 0.026 0.000 2.081 1127 E HA 0.349 4.699 4.350 -0.000 0.000 0.276 1127 E C -1.231 175.385 176.600 0.026 0.000 0.950 1127 E CA -0.634 55.787 56.400 0.035 0.000 0.776 1127 E CB 0.785 30.506 29.700 0.035 0.000 1.094 1127 E HN 0.594 nan 8.360 nan 0.000 0.402 1128 N N 3.714 122.432 118.700 0.030 0.000 2.518 1128 N HA 0.223 4.963 4.740 -0.000 0.000 0.254 1128 N C -1.069 174.458 175.510 0.028 0.000 0.979 1128 N CA -0.259 52.804 53.050 0.022 0.000 0.930 1128 N CB 0.752 39.247 38.487 0.014 0.000 1.152 1128 N HN 0.662 nan 8.380 nan 0.000 0.505 1129 K N 2.124 122.538 120.400 0.024 0.000 3.239 1129 K HA -0.207 4.113 4.320 -0.000 0.000 0.270 1129 K C 0.750 177.370 176.600 0.033 0.000 1.049 1129 K CA 0.643 56.946 56.287 0.025 0.000 0.769 1129 K CB -1.636 30.878 32.500 0.024 0.000 1.305 1129 K HN 0.948 nan 8.250 nan 0.000 0.469 1130 G N -0.491 108.329 108.800 0.034 0.000 2.302 1130 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.263 1130 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.263 1130 G C 0.337 175.271 174.900 0.057 0.000 0.995 1130 G CA 0.816 45.940 45.100 0.040 0.000 0.622 1130 G HN 0.320 nan 8.290 nan 0.000 0.538 1134 L N 1.908 123.047 121.223 -0.141 0.000 2.307 1134 L HA 0.558 4.898 4.340 -0.000 0.000 0.282 1134 L C -0.478 176.267 176.870 -0.209 0.000 1.051 1134 L CA -0.717 53.982 54.840 -0.235 0.000 0.804 1134 L CB 1.410 43.263 42.059 -0.344 0.000 1.197 1134 L HN 0.428 nan 8.230 nan 0.000 0.431 1135 V N 3.873 123.625 119.914 -0.269 0.000 2.483 1135 V HA 0.595 4.715 4.120 -0.000 0.000 0.297 1135 V C -0.981 174.954 176.094 -0.264 0.000 1.027 1135 V CA -0.463 61.749 62.300 -0.147 0.000 0.855 1135 V CB 1.302 33.078 31.823 -0.079 0.000 0.995 1135 V HN 0.476 nan 8.190 nan 0.000 0.424 1136 F N 4.110 123.980 119.950 -0.134 0.000 2.420 1136 F HA 0.512 5.039 4.527 0.000 0.000 0.342 1136 F C 0.392 176.135 175.800 -0.094 0.000 1.113 1136 F CA -0.426 57.501 58.000 -0.122 0.000 1.059 1136 F CB 1.489 40.400 39.000 -0.149 0.000 1.128 1136 F HN 0.624 nan 8.300 nan 0.000 0.475 1137 D N 2.307 122.755 120.400 0.079 0.000 2.317 1137 D HA 0.265 4.905 4.640 -0.000 0.000 0.252 1137 D C 0.201 176.524 176.300 0.039 0.000 1.174 1137 D CA -0.239 53.783 54.000 0.037 0.000 0.866 1137 D CB 1.374 42.177 40.800 0.005 0.000 1.127 1137 D HN 0.334 nan 8.370 nan 0.000 0.467 1138 V N 1.068 120.986 119.914 0.007 0.000 3.085 1138 V HA 0.275 4.395 4.120 -0.000 0.000 0.345 1138 V C 0.432 176.501 176.094 -0.043 0.000 1.397 1138 V CA -0.638 61.645 62.300 -0.029 0.000 1.165 1138 V CB -0.887 30.897 31.823 -0.064 0.000 1.153 1138 V HN 0.453 nan 8.190 nan 0.000 0.495 1139 Q N 1.813 121.595 119.800 -0.029 0.000 2.386 1139 Q HA 0.174 4.514 4.340 -0.000 0.000 0.282 1139 Q C 0.463 176.440 176.000 -0.038 0.000 1.050 1139 Q CA 0.670 56.455 55.803 -0.031 0.000 0.918 1139 Q CB 0.123 28.849 28.738 -0.021 0.000 1.266 1139 Q HN 0.616 nan 8.270 nan 0.000 0.423 1140 N N -0.218 118.458 118.700 -0.039 0.000 2.863 1140 N HA -0.141 4.599 4.740 -0.000 0.000 0.245 1140 N C -1.148 174.322 175.510 -0.066 0.000 1.001 1140 N CA 1.187 54.212 53.050 -0.041 0.000 0.901 1140 N CB -0.504 37.965 38.487 -0.030 0.000 1.124 1140 N HN 0.454 nan 8.380 nan 0.000 0.582 1141 K N 1.778 122.125 120.400 -0.087 0.000 2.234 1141 K HA 0.290 4.609 4.320 -0.000 0.000 0.277 1141 K C 0.518 177.011 176.600 -0.179 0.000 1.038 1141 K CA -0.257 55.947 56.287 -0.138 0.000 0.888 1141 K CB 1.347 33.768 32.500 -0.132 0.000 1.091 1141 K HN 0.147 nan 8.250 nan 0.000 0.467 1142 K N 1.622 121.861 120.400 -0.268 0.000 2.295 1142 K HA 0.019 4.339 4.320 -0.000 0.000 0.270 1142 K C 0.712 177.098 176.600 -0.357 0.000 1.011 1142 K CA -0.487 55.621 56.287 -0.299 0.000 0.953 1142 K CB 0.604 32.878 32.500 -0.377 0.000 0.956 1142 K HN 0.369 nan 8.250 nan 0.000 0.477 1143 D N 1.332 121.589 120.400 -0.238 0.000 2.126 1143 D HA -0.245 4.395 4.640 -0.000 0.000 0.190 1143 D C 1.788 177.949 176.300 -0.232 0.000 1.001 1143 D CA 1.881 55.709 54.000 -0.287 0.000 0.841 1143 D CB -0.404 40.112 40.800 -0.474 0.000 0.949 1143 D HN 0.702 nan 8.370 nan 0.000 0.446 1144 Y N 0.967 121.238 120.300 -0.049 0.000 2.315 1144 Y HA -0.058 4.492 4.550 -0.000 0.000 0.288 1144 Y C 1.832 177.739 175.900 0.011 0.000 1.154 1144 Y CA 1.102 59.238 58.100 0.060 0.000 1.229 1144 Y CB -0.866 37.696 38.460 0.169 0.000 0.980 1144 Y HN 0.014 nan 8.280 nan 0.000 0.540 1145 E N 0.803 120.657 120.200 -0.577 0.000 2.152 1145 E HA -0.087 4.263 4.350 -0.000 0.000 0.192 1145 E C 2.113 178.601 176.600 -0.187 0.000 0.983 1145 E CA 1.428 57.620 56.400 -0.347 0.000 0.818 1145 E CB -0.182 29.247 29.700 -0.452 0.000 0.758 1145 E HN 0.598 nan 8.360 nan 0.000 0.467 1146 I N 0.632 121.072 120.570 -0.217 0.000 2.286 1146 I HA -0.212 3.958 4.170 -0.000 0.000 0.245 1146 I C 2.058 178.069 176.117 -0.177 0.000 1.104 1146 I CA 0.429 61.601 61.300 -0.213 0.000 1.397 1146 I CB -0.066 37.798 38.000 -0.227 0.000 1.072 1146 I HN 0.108 nan 8.210 nan 0.000 0.417 1147 L N 0.911 122.066 121.223 -0.113 0.000 2.083 1147 L HA -0.222 4.117 4.340 -0.000 0.000 0.209 1147 L C 2.530 179.389 176.870 -0.018 0.000 1.083 1147 L CA 1.857 56.669 54.840 -0.047 0.000 0.752 1147 L CB -1.192 40.888 42.059 0.034 0.000 0.899 1147 L HN 0.368 nan 8.230 nan 0.000 0.433 1148 E N -0.892 119.314 120.200 0.010 0.000 2.047 1148 E HA -0.155 4.195 4.350 -0.000 0.000 0.191 1148 E C 2.198 178.791 176.600 -0.013 0.000 0.987 1148 E CA 1.246 57.662 56.400 0.027 0.000 0.799 1148 E CB -0.390 29.357 29.700 0.079 0.000 0.752 1148 E HN 0.384 nan 8.360 nan 0.000 0.449 1149 G N 1.459 110.230 108.800 -0.050 0.000 2.433 1149 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.216 1149 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.216 1149 G C 1.625 176.499 174.900 -0.044 0.000 1.186 1149 G CA 1.008 46.081 45.100 -0.046 0.000 0.779 1149 G HN 0.239 nan 8.290 nan 0.000 0.543 1150 L N -0.230 120.901 121.223 -0.153 0.000 2.012 1150 L HA -0.108 4.232 4.340 -0.000 0.000 0.210 1150 L C 2.745 179.628 176.870 0.022 0.000 1.073 1150 L CA 0.995 55.773 54.840 -0.102 0.000 0.748 1150 L CB -0.605 41.359 42.059 -0.158 0.000 0.891 1150 L HN 0.274 nan 8.230 nan 0.000 0.431 1151 L N 0.251 121.454 121.223 -0.034 0.000 1.956 1151 L HA -0.268 4.072 4.340 -0.000 0.000 0.216 1151 L C 2.389 179.161 176.870 -0.164 0.000 1.073 1151 L CA 1.960 56.742 54.840 -0.096 0.000 0.762 1151 L CB -0.440 41.571 42.059 -0.080 0.000 0.889 1151 L HN 0.063 nan 8.230 nan 0.000 0.433 1152 I N -1.219 119.302 120.570 -0.081 0.000 2.163 1152 I HA -0.336 3.834 4.170 -0.000 0.000 0.243 1152 I C 2.382 178.472 176.117 -0.045 0.000 1.085 1152 I CA 1.850 63.102 61.300 -0.079 0.000 1.347 1152 I CB -0.494 37.500 38.000 -0.011 0.000 1.044 1152 I HN 0.406 nan 8.210 nan 0.000 0.408 1153 F N 1.782 121.694 119.950 -0.064 0.000 2.091 1153 F HA -0.223 4.304 4.527 -0.000 0.000 0.299 1153 F C 2.273 178.060 175.800 -0.021 0.000 1.103 1153 F CA 1.863 59.865 58.000 0.003 0.000 1.228 1153 F CB -1.008 38.049 39.000 0.095 0.000 0.984 1153 F HN 0.017 nan 8.300 nan 0.000 0.477 1154 G N 0.181 108.925 108.800 -0.093 0.000 2.459 1154 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.217 1154 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.217 1154 G C 1.448 176.168 174.900 -0.300 0.000 1.183 1154 G CA 0.936 45.933 45.100 -0.172 0.000 0.776 1154 G HN 0.622 nan 8.290 nan 0.000 0.552 1155 E N 0.171 120.056 120.200 -0.525 0.000 2.150 1155 E HA -0.069 4.281 4.350 -0.000 0.000 0.193 1155 E C 2.406 178.870 176.600 -0.226 0.000 0.985 1155 E CA 1.254 57.361 56.400 -0.489 0.000 0.814 1155 E CB -0.437 28.835 29.700 -0.714 0.000 0.752 1155 E HN 0.353 nan 8.360 nan 0.000 0.466 1156 S N 0.526 116.076 115.700 -0.250 0.000 2.359 1156 S HA -0.159 4.311 4.470 -0.000 0.000 0.224 1156 S C 1.896 176.360 174.600 -0.227 0.000 1.035 1156 S CA 1.127 59.206 58.200 -0.201 0.000 1.018 1156 S CB -0.244 62.841 63.200 -0.193 0.000 0.876 1156 S HN 0.322 nan 8.310 nan 0.000 0.448 1157 L N 1.440 122.442 121.223 -0.369 0.000 2.156 1157 L HA 0.200 4.540 4.340 -0.000 0.000 0.208 1157 L C 2.164 178.963 176.870 -0.118 0.000 1.095 1157 L CA 1.287 55.898 54.840 -0.382 0.000 0.770 1157 L CB -0.692 40.987 42.059 -0.633 0.000 0.914 1157 L HN 0.397 nan 8.230 nan 0.000 0.439 1158 L N -0.780 120.432 121.223 -0.019 0.000 2.042 1158 L HA -0.257 4.083 4.340 -0.000 0.000 0.210 1158 L C 2.391 179.312 176.870 0.085 0.000 1.076 1158 L CA 1.649 56.553 54.840 0.106 0.000 0.749 1158 L CB -0.193 41.975 42.059 0.182 0.000 0.893 1158 L HN 0.429 nan 8.230 nan 0.000 0.432 1159 E N -0.077 120.142 120.200 0.031 0.000 2.077 1159 E HA -0.241 4.109 4.350 -0.000 0.000 0.193 1159 E C 2.205 178.828 176.600 0.039 0.000 0.989 1159 E CA 1.283 57.700 56.400 0.030 0.000 0.800 1159 E CB -0.013 29.687 29.700 0.001 0.000 0.746 1159 E HN 0.497 nan 8.360 nan 0.000 0.452 1160 I N 1.582 122.169 120.570 0.027 0.000 2.091 1160 I HA -0.323 3.847 4.170 -0.000 0.000 0.239 1160 I C 2.610 178.810 176.117 0.139 0.000 1.061 1160 I CA 1.497 62.833 61.300 0.060 0.000 1.317 1160 I CB -0.898 37.112 38.000 0.017 0.000 1.031 1160 I HN 0.112 nan 8.210 nan 0.000 0.401 1161 K N 1.259 121.801 120.400 0.237 0.000 1.987 1161 K HA -0.228 4.092 4.320 -0.000 0.000 0.216 1161 K C 2.055 178.718 176.600 0.106 0.000 1.051 1161 K CA 1.997 58.414 56.287 0.217 0.000 0.942 1161 K CB -0.075 32.590 32.500 0.274 0.000 0.722 1161 K HN 0.271 nan 8.250 nan 0.000 0.444 1162 E N 0.403 120.658 120.200 0.093 0.000 2.114 1162 E HA -0.229 4.121 4.350 -0.000 0.000 0.199 1162 E C 2.014 178.641 176.600 0.046 0.000 1.008 1162 E CA 1.352 57.788 56.400 0.060 0.000 0.810 1162 E CB -0.534 29.199 29.700 0.054 0.000 0.739 1162 E HN 0.307 nan 8.360 nan 0.000 0.456 1163 S N 0.340 116.069 115.700 0.048 0.000 2.493 1163 S HA -0.120 4.350 4.470 -0.000 0.000 0.243 1163 S C 0.308 174.923 174.600 0.026 0.000 0.991 1163 S CA 0.841 59.062 58.200 0.034 0.000 0.957 1163 S CB 0.017 63.237 63.200 0.034 0.000 0.756 1163 S HN 0.063 nan 8.310 nan 0.000 0.521 1164 K N 1.295 121.711 120.400 0.026 0.000 2.270 1164 K HA 0.621 4.941 4.320 -0.000 0.000 0.255 1164 K C -0.667 175.937 176.600 0.007 0.000 0.936 1164 K CA -0.614 55.679 56.287 0.010 0.000 0.809 1164 K CB 1.830 34.329 32.500 -0.001 0.000 1.131 1164 K HN 0.124 nan 8.250 nan 0.000 0.427 1165 E N 0.000 120.201 120.200 0.002 0.000 2.725 1165 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 1165 E CA 0.000 56.401 56.400 0.003 0.000 0.976 1165 E CB 0.000 29.704 29.700 0.008 0.000 0.812 1165 E HN 0.000 nan 8.360 nan 0.000 0.440