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 1ywk_1_F DATA FIRST_RESID 999 DATA SEQUENCE QNMETRYTHS PADIRHYSTE QLRDEFLVEK VFIPGAISLT YTHNDRMIFG DATA SEQUENCE GVTPTTEELE IILDKELGVD YFLERRELGV INIGGPGFIE IDGAKETMKK DATA SEQUENCE QDGYYIGKET KHVRFSSENP DNPAKFYISC VPAHHKYPNV KISIDEITPM DATA SEQUENCE ETGDPLTLNQ RKIYQYIHPN VCESCQLQMG YTILEPGSAW NTXXXXXXXX DATA SEQUENCE XMEAYVYFDM EEDTRIFHMM GKPDETKHLV MSNEQAAISP SWSIHSGVGT DATA SEQUENCE SNYSFIWAMC GE 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 999 Q HA 0.000 nan 4.340 nan 0.000 0.214 999 Q C 0.000 175.950 176.000 -0.084 0.000 1.003 999 Q CA 0.000 55.758 55.803 -0.075 0.000 1.022 999 Q CB 0.000 28.695 28.738 -0.072 0.000 1.108 1000 N N 3.425 122.065 118.700 -0.101 0.000 2.336 1000 N HA 0.499 5.307 4.740 0.113 0.000 0.290 1000 N C -1.475 173.957 175.510 -0.130 0.000 1.058 1000 N CA -0.253 52.736 53.050 -0.103 0.000 0.865 1000 N CB 1.774 40.210 38.487 -0.085 0.000 1.581 1000 N HN 0.603 nan 8.380 nan 0.000 0.480 1001 M N 2.882 122.404 119.600 -0.129 0.000 2.067 1001 M HA 0.259 4.807 4.480 0.113 0.000 0.286 1001 M C -1.006 175.213 176.300 -0.135 0.000 0.922 1001 M CA -0.548 54.666 55.300 -0.143 0.000 0.937 1001 M CB 1.100 33.621 32.600 -0.131 0.000 1.550 1001 M HN 0.452 nan 8.290 nan 0.000 0.433 1002 E N 3.739 123.852 120.200 -0.145 0.000 2.229 1002 E HA 0.242 4.660 4.350 0.113 0.000 0.283 1002 E C -0.653 175.867 176.600 -0.133 0.000 1.030 1002 E CA -0.159 56.162 56.400 -0.131 0.000 0.836 1002 E CB 1.152 30.781 29.700 -0.119 0.000 1.068 1002 E HN 0.713 nan 8.360 nan 0.000 0.401 1003 T N 2.922 117.385 114.554 -0.152 0.000 2.909 1003 T HA 0.445 4.863 4.350 0.113 0.000 0.286 1003 T C -0.074 174.505 174.700 -0.201 0.000 1.002 1003 T CA -0.732 61.272 62.100 -0.159 0.000 1.074 1003 T CB 0.982 69.673 68.868 -0.295 0.000 0.984 1003 T HN 0.452 nan 8.240 nan 0.000 0.495 1004 R N 2.354 122.762 120.500 -0.153 0.000 2.514 1004 R HA 0.289 4.697 4.340 0.113 0.000 0.296 1004 R C -0.976 175.300 176.300 -0.040 0.000 1.012 1004 R CA -0.664 55.362 56.100 -0.124 0.000 0.897 1004 R CB 1.637 31.918 30.300 -0.031 0.000 1.184 1004 R HN 0.709 nan 8.270 nan 0.000 0.440 1005 Y N 0.924 121.303 120.300 0.133 0.000 2.357 1005 Y HA 0.050 4.669 4.550 0.115 0.000 0.340 1005 Y C 1.708 177.479 175.900 -0.215 0.000 1.260 1005 Y CA 0.176 58.311 58.100 0.059 0.000 1.425 1005 Y CB 0.749 39.179 38.460 -0.050 0.000 1.326 1005 Y HN 0.509 nan 8.280 nan 0.000 0.580 1006 T N -1.188 113.362 114.554 -0.007 0.000 2.927 1006 T HA 0.496 4.914 4.350 0.113 0.000 0.281 1006 T C -0.578 173.923 174.700 -0.331 0.000 0.998 1006 T CA -0.809 61.247 62.100 -0.074 0.000 1.019 1006 T CB 1.238 70.212 68.868 0.176 0.000 1.061 1006 T HN 0.581 nan 8.240 nan 0.000 0.518 1007 H N -0.349 118.968 119.070 0.412 0.000 3.043 1007 H HA 0.675 5.299 4.556 0.113 0.000 0.302 1007 H C -0.220 175.308 175.328 0.333 0.000 1.506 1007 H CA -0.795 55.448 56.048 0.325 0.000 1.282 1007 H CB 1.482 31.426 29.762 0.302 0.000 1.914 1007 H HN 0.854 nan 8.280 nan 0.000 0.625 1008 S N 0.602 116.392 115.700 0.150 0.000 2.568 1008 S HA 0.242 4.780 4.470 0.113 0.000 0.302 1008 S C -2.038 172.112 174.600 -0.749 0.000 1.082 1008 S CA -1.429 56.576 58.200 -0.326 0.000 1.009 1008 S CB 2.728 65.802 63.200 -0.209 0.000 1.069 1008 S HN 0.359 nan 8.310 nan 0.000 0.500 1009 P HA -0.155 nan 4.420 nan 0.000 0.220 1009 P C 1.241 178.232 177.300 -0.514 0.000 1.144 1009 P CA 1.748 64.141 63.100 -1.178 0.000 0.800 1009 P CB -0.182 30.968 31.700 -0.916 0.000 0.772 1010 A N 0.201 122.800 122.820 -0.369 0.000 1.935 1010 A HA -0.103 4.285 4.320 0.113 0.000 0.214 1010 A C 2.056 179.552 177.584 -0.146 0.000 1.178 1010 A CA 1.278 53.199 52.037 -0.193 0.000 0.640 1010 A CB -0.931 17.990 19.000 -0.131 0.000 0.825 1010 A HN 0.038 nan 8.150 nan 0.000 0.447 1011 D N 0.039 120.343 120.400 -0.159 0.000 2.123 1011 D HA -0.156 4.552 4.640 0.113 0.000 0.196 1011 D C 1.715 177.825 176.300 -0.316 0.000 0.992 1011 D CA 1.486 55.416 54.000 -0.115 0.000 0.833 1011 D CB -0.255 40.537 40.800 -0.012 0.000 0.954 1011 D HN 0.548 nan 8.370 nan 0.000 0.455 1012 I N 0.560 120.824 120.570 -0.510 0.000 3.251 1012 I HA -0.089 4.149 4.170 0.113 0.000 0.277 1012 I C 2.283 178.214 176.117 -0.309 0.000 1.268 1012 I CA 0.234 61.033 61.300 -0.834 0.000 1.449 1012 I CB 0.060 37.781 38.000 -0.464 0.000 1.083 1012 I HN -0.163 nan 8.210 nan 0.000 0.464 1013 R N 0.525 120.916 120.500 -0.181 0.000 2.140 1013 R HA -0.266 4.142 4.340 0.113 0.000 0.250 1013 R C 0.850 177.023 176.300 -0.213 0.000 1.150 1013 R CA 2.350 58.357 56.100 -0.155 0.000 0.966 1013 R CB -0.292 29.951 30.300 -0.095 0.000 0.869 1013 R HN 0.530 nan 8.270 nan 0.000 0.445 1014 H N -1.920 117.175 119.070 0.042 0.000 2.486 1014 H HA 0.176 4.800 4.556 0.113 0.000 0.284 1014 H C -0.901 174.539 175.328 0.185 0.000 1.103 1014 H CA -0.559 55.542 56.048 0.089 0.000 1.089 1014 H CB 0.138 29.938 29.762 0.063 0.000 1.603 1014 H HN 0.063 nan 8.280 nan 0.000 0.557 1015 Y N 1.980 122.330 120.300 0.083 0.000 2.702 1015 Y HA -0.006 4.612 4.550 0.113 0.000 0.336 1015 Y C 1.249 177.178 175.900 0.048 0.000 1.235 1015 Y CA -0.546 57.595 58.100 0.067 0.000 1.492 1015 Y CB 0.449 38.960 38.460 0.085 0.000 1.308 1015 Y HN 0.220 nan 8.280 nan 0.000 0.589 1016 S N 0.442 116.195 115.700 0.089 0.000 2.652 1016 S HA 0.163 4.701 4.470 0.113 0.000 0.270 1016 S C 1.154 175.773 174.600 0.033 0.000 1.243 1016 S CA -0.260 57.964 58.200 0.041 0.000 0.999 1016 S CB 1.269 64.467 63.200 -0.004 0.000 0.973 1016 S HN 0.673 nan 8.310 nan 0.000 0.544 1017 T N 0.784 115.348 114.554 0.016 0.000 2.737 1017 T HA -0.160 4.258 4.350 0.113 0.000 0.269 1017 T C 1.605 176.312 174.700 0.012 0.000 1.040 1017 T CA 2.005 64.109 62.100 0.007 0.000 1.142 1017 T CB -0.561 68.302 68.868 -0.009 0.000 0.861 1017 T HN 0.815 nan 8.240 nan 0.000 0.456 1018 E N 0.685 120.879 120.200 -0.010 0.000 2.007 1018 E HA -0.193 4.225 4.350 0.113 0.000 0.194 1018 E C 2.318 178.888 176.600 -0.050 0.000 0.999 1018 E CA 1.186 57.571 56.400 -0.025 0.000 0.811 1018 E CB -0.085 29.592 29.700 -0.038 0.000 0.762 1018 E HN 0.575 nan 8.360 nan 0.000 0.450 1019 Q N 0.460 120.180 119.800 -0.134 0.000 2.062 1019 Q HA -0.242 4.166 4.340 0.113 0.000 0.209 1019 Q C 2.559 178.488 176.000 -0.118 0.000 0.996 1019 Q CA 1.825 57.434 55.803 -0.323 0.000 0.859 1019 Q CB -0.420 27.863 28.738 -0.760 0.000 0.920 1019 Q HN 0.381 nan 8.270 nan 0.000 0.415 1020 L N 0.364 121.666 121.223 0.131 0.000 1.990 1020 L HA -0.271 4.137 4.340 0.113 0.000 0.213 1020 L C 2.719 179.800 176.870 0.352 0.000 1.072 1020 L CA 1.630 56.725 54.840 0.426 0.000 0.755 1020 L CB -0.375 41.860 42.059 0.292 0.000 0.889 1020 L HN 0.238 nan 8.230 nan 0.000 0.432 1021 R N -0.369 120.232 120.500 0.169 0.000 2.083 1021 R HA -0.173 4.235 4.340 0.113 0.000 0.237 1021 R C 1.927 178.285 176.300 0.098 0.000 1.137 1021 R CA 1.623 57.798 56.100 0.125 0.000 0.951 1021 R CB -0.505 29.830 30.300 0.057 0.000 0.851 1021 R HN 0.416 nan 8.270 nan 0.000 0.434 1022 D N 0.299 120.725 120.400 0.043 0.000 2.149 1022 D HA -0.143 4.565 4.640 0.113 0.000 0.198 1022 D C 1.740 178.042 176.300 0.004 0.000 0.990 1022 D CA 1.172 55.176 54.000 0.006 0.000 0.839 1022 D CB 0.047 40.823 40.800 -0.041 0.000 0.948 1022 D HN 0.227 nan 8.370 nan 0.000 0.460 1023 E N -0.651 119.544 120.200 -0.007 0.000 2.166 1023 E HA 0.039 4.457 4.350 0.113 0.000 0.192 1023 E C 1.562 177.945 176.600 -0.362 0.000 0.967 1023 E CA 0.354 56.638 56.400 -0.193 0.000 0.840 1023 E CB -0.117 29.386 29.700 -0.327 0.000 0.795 1023 E HN 0.370 nan 8.360 nan 0.000 0.470 1024 F N -0.142 119.930 119.950 0.203 0.000 2.682 1024 F HA 0.248 4.843 4.527 0.113 0.000 0.308 1024 F C 0.592 176.462 175.800 0.118 0.000 1.093 1024 F CA -0.489 57.611 58.000 0.167 0.000 1.244 1024 F CB 0.606 39.702 39.000 0.160 0.000 1.052 1024 F HN -0.115 nan 8.300 nan 0.000 0.573 1025 L N 0.874 122.234 121.223 0.228 0.000 2.322 1025 L HA 0.679 5.087 4.340 0.113 0.000 0.281 1025 L C -0.744 176.195 176.870 0.114 0.000 1.014 1025 L CA -0.737 54.194 54.840 0.151 0.000 0.815 1025 L CB 1.592 43.716 42.059 0.108 0.000 1.247 1025 L HN -0.211 nan 8.230 nan 0.000 0.421 1026 V N 5.941 125.928 119.914 0.123 0.000 2.311 1026 V HA 0.297 4.485 4.120 0.113 0.000 0.275 1026 V C 0.812 176.940 176.094 0.057 0.000 1.022 1026 V CA -0.317 62.035 62.300 0.087 0.000 0.830 1026 V CB 0.844 32.751 31.823 0.139 0.000 1.012 1026 V HN 0.901 nan 8.190 nan 0.000 0.452 1027 E N 2.871 123.087 120.200 0.027 0.000 2.152 1027 E HA -0.025 4.393 4.350 0.113 0.000 0.192 1027 E C 0.299 176.908 176.600 0.015 0.000 0.983 1027 E CA 0.773 57.185 56.400 0.019 0.000 0.818 1027 E CB 0.325 30.030 29.700 0.009 0.000 0.758 1027 E HN 0.518 nan 8.360 nan 0.000 0.467 1028 K N 0.671 121.068 120.400 -0.006 0.000 2.450 1028 K HA 0.254 4.642 4.320 0.113 0.000 0.257 1028 K C -0.070 176.486 176.600 -0.074 0.000 0.953 1028 K CA -0.308 55.969 56.287 -0.017 0.000 0.844 1028 K CB 2.306 34.796 32.500 -0.017 0.000 1.103 1028 K HN -0.154 nan 8.250 nan 0.000 0.429 1029 V N 2.547 122.388 119.914 -0.122 0.000 2.908 1029 V HA 0.157 4.345 4.120 0.113 0.000 0.240 1029 V C -0.084 175.675 176.094 -0.557 0.000 1.117 1029 V CA 0.432 62.517 62.300 -0.358 0.000 1.133 1029 V CB 0.185 31.713 31.823 -0.490 0.000 0.857 1029 V HN 0.545 nan 8.190 nan 0.000 0.478 1030 F N 1.424 121.392 119.950 0.029 0.000 2.363 1030 F HA 0.517 5.112 4.527 0.112 0.000 0.366 1030 F C -0.186 175.610 175.800 -0.006 0.000 1.083 1030 F CA -0.327 57.674 58.000 0.003 0.000 1.176 1030 F CB 1.067 40.059 39.000 -0.012 0.000 1.432 1030 F HN -0.020 nan 8.300 nan 0.000 0.482 1031 I N 6.119 126.745 120.570 0.093 0.000 2.306 1031 I HA 0.416 4.654 4.170 0.113 0.000 0.288 1031 I C -2.144 174.010 176.117 0.062 0.000 1.036 1031 I CA -2.631 58.706 61.300 0.061 0.000 1.221 1031 I CB 1.109 39.118 38.000 0.014 0.000 1.385 1031 I HN 0.152 nan 8.210 nan 0.000 0.472 1032 P HA 0.005 nan 4.420 nan 0.000 0.260 1032 P C 0.700 178.024 177.300 0.040 0.000 1.172 1032 P CA 1.264 64.395 63.100 0.052 0.000 0.760 1032 P CB 0.649 32.372 31.700 0.038 0.000 0.773 1033 G N 1.500 110.328 108.800 0.047 0.000 2.195 1033 G HA2 -0.035 3.994 3.960 0.113 0.000 0.246 1033 G HA3 -0.035 3.994 3.960 0.113 0.000 0.246 1033 G C 0.123 175.043 174.900 0.034 0.000 0.984 1033 G CA 0.157 45.282 45.100 0.041 0.000 0.633 1033 G HN 0.953 nan 8.290 nan 0.000 0.525 1034 A N -0.666 122.171 122.820 0.029 0.000 2.569 1034 A HA 0.874 5.262 4.320 0.113 0.000 0.290 1034 A C -0.423 177.158 177.584 -0.004 0.000 1.136 1034 A CA -0.253 51.789 52.037 0.008 0.000 0.710 1034 A CB 1.187 20.182 19.000 -0.008 0.000 1.303 1034 A HN 1.760 nan 8.150 nan 0.000 0.413 1035 I N -0.769 119.779 120.570 -0.037 0.000 2.336 1035 I HA 0.725 4.963 4.170 0.113 0.000 0.292 1035 I C -0.356 175.696 176.117 -0.108 0.000 0.991 1035 I CA -0.169 61.085 61.300 -0.077 0.000 1.227 1035 I CB 1.806 39.745 38.000 -0.103 0.000 1.366 1035 I HN 0.370 nan 8.210 nan 0.000 0.466 1036 S N 7.791 123.410 115.700 -0.135 0.000 2.498 1036 S HA 0.665 5.203 4.470 0.113 0.000 0.324 1036 S C -0.721 173.741 174.600 -0.230 0.000 1.071 1036 S CA -0.635 57.468 58.200 -0.162 0.000 1.113 1036 S CB 0.294 63.405 63.200 -0.149 0.000 0.976 1036 S HN 0.646 nan 8.310 nan 0.000 0.462 1037 L N 3.209 124.289 121.223 -0.239 0.000 2.341 1037 L HA 0.718 5.126 4.340 0.113 0.000 0.267 1037 L C -0.034 176.626 176.870 -0.349 0.000 1.009 1037 L CA -0.826 53.827 54.840 -0.312 0.000 0.819 1037 L CB 2.454 44.362 42.059 -0.252 0.000 1.323 1037 L HN 0.601 nan 8.230 nan 0.000 0.425 1038 T N -0.216 114.012 114.554 -0.543 0.000 2.928 1038 T HA 0.363 4.781 4.350 0.113 0.000 0.296 1038 T C -1.469 172.987 174.700 -0.406 0.000 1.000 1038 T CA -0.379 61.414 62.100 -0.512 0.000 0.989 1038 T CB 0.772 69.228 68.868 -0.685 0.000 1.005 1038 T HN 0.425 nan 8.240 nan 0.000 0.442 1039 Y N 4.139 124.260 120.300 -0.299 0.000 2.404 1039 Y HA 0.518 5.136 4.550 0.112 0.000 0.344 1039 Y C 0.442 176.230 175.900 -0.186 0.000 0.970 1039 Y CA -0.347 57.627 58.100 -0.211 0.000 1.180 1039 Y CB 1.082 39.406 38.460 -0.226 0.000 1.138 1039 Y HN 0.743 nan 8.280 nan 0.000 0.510 1040 T N 5.454 119.895 114.554 -0.187 0.000 2.799 1040 T HA 0.147 4.565 4.350 0.113 0.000 0.286 1040 T C 0.810 175.411 174.700 -0.165 0.000 0.973 1040 T CA -0.407 61.661 62.100 -0.053 0.000 1.035 1040 T CB 0.448 69.388 68.868 0.120 0.000 0.932 1040 T HN 0.807 nan 8.240 nan 0.000 0.469 1041 H N 3.682 122.795 119.070 0.072 0.000 2.561 1041 H HA 0.058 4.682 4.556 0.114 0.000 0.278 1041 H C 0.592 175.965 175.328 0.074 0.000 1.014 1041 H CA 0.509 56.630 56.048 0.122 0.000 1.211 1041 H CB 0.089 29.972 29.762 0.203 0.000 1.365 1041 H HN 0.550 nan 8.280 nan 0.000 0.594 1042 N N 1.796 120.581 118.700 0.141 0.000 2.406 1042 N HA -0.050 4.758 4.740 0.113 0.000 0.269 1042 N C -0.136 175.405 175.510 0.050 0.000 1.210 1042 N CA 0.077 53.194 53.050 0.111 0.000 0.966 1042 N CB 0.197 38.740 38.487 0.094 0.000 1.293 1042 N HN 0.125 nan 8.380 nan 0.000 0.491 1043 D N 1.785 122.225 120.400 0.068 0.000 3.077 1043 D HA -0.260 4.448 4.640 0.113 0.000 0.217 1043 D C -0.159 176.117 176.300 -0.039 0.000 1.162 1043 D CA 0.650 54.669 54.000 0.033 0.000 0.943 1043 D CB -0.500 40.317 40.800 0.027 0.000 1.122 1043 D HN 0.706 nan 8.370 nan 0.000 0.413 1044 R N -1.582 118.846 120.500 -0.120 0.000 3.651 1044 R HA -0.201 4.207 4.340 0.113 0.000 0.292 1044 R C 0.724 176.740 176.300 -0.474 0.000 1.161 1044 R CA 1.169 57.031 56.100 -0.397 0.000 0.787 1044 R CB -1.673 28.544 30.300 -0.140 0.000 1.249 1044 R HN 0.478 nan 8.270 nan 0.000 0.476 1045 M N 1.523 120.946 119.600 -0.295 0.000 2.217 1045 M HA 0.283 4.831 4.480 0.113 0.000 0.354 1045 M C -0.044 176.152 176.300 -0.175 0.000 1.225 1045 M CA -0.309 54.897 55.300 -0.156 0.000 1.137 1045 M CB 0.613 33.199 32.600 -0.024 0.000 1.576 1045 M HN 0.225 nan 8.290 nan 0.000 0.461 1046 I N 5.787 126.309 120.570 -0.079 0.000 2.382 1046 I HA 0.637 4.875 4.170 0.113 0.000 0.286 1046 I C -1.651 174.491 176.117 0.042 0.000 1.002 1046 I CA -0.417 60.856 61.300 -0.045 0.000 1.135 1046 I CB 0.928 38.962 38.000 0.056 0.000 1.288 1046 I HN 0.653 nan 8.210 nan 0.000 0.448 1047 F N 4.680 124.547 119.950 -0.138 0.000 2.640 1047 F HA 1.094 5.688 4.527 0.113 0.000 0.324 1047 F C 0.164 175.815 175.800 -0.248 0.000 1.077 1047 F CA -0.413 57.445 58.000 -0.237 0.000 0.965 1047 F CB 1.237 40.104 39.000 -0.222 0.000 1.351 1047 F HN 0.940 nan 8.300 nan 0.000 0.487 1048 G N -0.836 107.774 108.800 -0.317 0.000 2.352 1048 G HA2 0.476 4.504 3.960 0.113 0.000 0.283 1048 G HA3 0.476 4.504 3.960 0.113 0.000 0.283 1048 G C -1.516 173.167 174.900 -0.361 0.000 1.308 1048 G CA -0.317 44.582 45.100 -0.336 0.000 0.892 1048 G HN 1.433 nan 8.290 nan 0.000 0.504 1049 G N -1.266 107.322 108.800 -0.353 0.000 2.609 1049 G HA2 0.694 4.722 3.960 0.113 0.000 0.308 1049 G HA3 0.694 4.722 3.960 0.113 0.000 0.308 1049 G C -0.950 173.890 174.900 -0.099 0.000 1.369 1049 G CA 0.117 45.060 45.100 -0.262 0.000 0.958 1049 G HN 1.725 nan 8.290 nan 0.000 0.499 1050 V N 2.631 122.511 119.914 -0.057 0.000 2.311 1050 V HA 0.730 4.918 4.120 0.113 0.000 0.275 1050 V C -0.062 176.093 176.094 0.101 0.000 1.022 1050 V CA -0.274 61.985 62.300 -0.069 0.000 0.830 1050 V CB 1.194 32.836 31.823 -0.302 0.000 1.012 1050 V HN 0.768 nan 8.190 nan 0.000 0.452 1051 T N 9.094 123.729 114.554 0.136 0.000 3.053 1051 T HA 0.512 4.930 4.350 0.113 0.000 0.363 1051 T C -2.471 172.301 174.700 0.120 0.000 1.239 1051 T CA -1.807 60.377 62.100 0.140 0.000 1.071 1051 T CB 1.056 70.013 68.868 0.149 0.000 1.089 1051 T HN 0.716 nan 8.240 nan 0.000 0.527 1052 P HA 0.249 nan 4.420 nan 0.000 0.275 1052 P C 0.391 177.758 177.300 0.112 0.000 1.228 1052 P CA -0.155 63.041 63.100 0.160 0.000 0.786 1052 P CB 1.702 33.550 31.700 0.248 0.000 0.927 1053 T N -1.719 112.888 114.554 0.089 0.000 3.429 1053 T HA 0.059 4.477 4.350 0.113 0.000 0.212 1053 T C 1.352 176.093 174.700 0.068 0.000 0.980 1053 T CA 0.882 63.021 62.100 0.066 0.000 1.201 1053 T CB -1.058 67.837 68.868 0.045 0.000 1.289 1053 T HN 0.412 nan 8.240 nan 0.000 0.346 1054 T N -0.668 113.920 114.554 0.057 0.000 3.145 1054 T HA 0.397 4.815 4.350 0.113 0.000 0.255 1054 T C 0.140 174.872 174.700 0.052 0.000 1.039 1054 T CA -0.313 61.818 62.100 0.051 0.000 0.928 1054 T CB -0.164 68.726 68.868 0.036 0.000 1.029 1054 T HN 0.690 nan 8.240 nan 0.000 0.554 1055 E N 1.602 121.841 120.200 0.065 0.000 2.397 1055 E HA 0.201 4.619 4.350 0.113 0.000 0.293 1055 E C -1.102 175.548 176.600 0.083 0.000 0.930 1055 E CA -0.657 55.779 56.400 0.060 0.000 0.793 1055 E CB 1.509 31.235 29.700 0.043 0.000 1.259 1055 E HN 0.592 nan 8.360 nan 0.000 0.406 1056 E N 4.464 124.714 120.200 0.083 0.000 2.437 1056 E HA 0.180 4.598 4.350 0.113 0.000 0.263 1056 E C -0.545 176.115 176.600 0.100 0.000 1.030 1056 E CA 0.010 56.474 56.400 0.107 0.000 0.934 1056 E CB 0.826 30.570 29.700 0.074 0.000 0.943 1056 E HN 0.317 nan 8.360 nan 0.000 0.444 1057 L N 1.534 122.846 121.223 0.149 0.000 2.333 1057 L HA 0.519 4.927 4.340 0.113 0.000 0.269 1057 L C -0.215 176.757 176.870 0.170 0.000 1.010 1057 L CA -0.855 54.071 54.840 0.143 0.000 0.818 1057 L CB 1.881 44.033 42.059 0.155 0.000 1.306 1057 L HN 0.774 nan 8.230 nan 0.000 0.430 1058 E N 2.081 122.347 120.200 0.110 0.000 2.304 1058 E HA 0.368 4.786 4.350 0.113 0.000 0.277 1058 E C -1.387 175.221 176.600 0.014 0.000 0.898 1058 E CA -0.667 55.788 56.400 0.090 0.000 0.764 1058 E CB 1.879 31.612 29.700 0.055 0.000 1.216 1058 E HN 0.508 nan 8.360 nan 0.000 0.419 1059 I N 6.425 126.969 120.570 -0.044 0.000 2.483 1059 I HA 0.112 4.350 4.170 0.113 0.000 0.291 1059 I C 0.283 176.228 176.117 -0.288 0.000 1.112 1059 I CA 0.004 61.122 61.300 -0.304 0.000 1.350 1059 I CB -0.168 37.389 38.000 -0.739 0.000 1.419 1059 I HN 0.432 nan 8.210 nan 0.000 0.523 1060 I N 5.305 125.766 120.570 -0.182 0.000 2.306 1060 I HA 0.574 4.812 4.170 0.113 0.000 0.288 1060 I C -1.116 174.938 176.117 -0.105 0.000 1.036 1060 I CA -0.604 60.641 61.300 -0.092 0.000 1.221 1060 I CB 0.977 38.959 38.000 -0.031 0.000 1.385 1060 I HN 0.295 nan 8.210 nan 0.000 0.472 1061 L N 6.519 127.709 121.223 -0.055 0.000 2.464 1061 L HA 0.521 4.929 4.340 0.113 0.000 0.266 1061 L C -0.560 176.347 176.870 0.061 0.000 0.965 1061 L CA 0.115 54.947 54.840 -0.013 0.000 0.833 1061 L CB 2.034 44.081 42.059 -0.019 0.000 1.296 1061 L HN 0.896 nan 8.230 nan 0.000 0.405 1062 D N 0.180 120.598 120.400 0.030 0.000 2.617 1062 D HA 0.026 4.734 4.640 0.113 0.000 0.124 1062 D C 1.014 177.319 176.300 0.007 0.000 1.490 1062 D CA 0.254 54.271 54.000 0.028 0.000 1.487 1062 D CB 0.097 40.922 40.800 0.042 0.000 1.992 1062 D HN 0.332 nan 8.370 nan 0.000 0.237 1063 K N 0.823 121.223 120.400 0.001 0.000 2.103 1063 K HA -0.117 4.271 4.320 0.113 0.000 0.207 1063 K C 1.418 178.006 176.600 -0.021 0.000 1.048 1063 K CA 1.558 57.840 56.287 -0.008 0.000 0.930 1063 K CB -0.330 32.164 32.500 -0.009 0.000 0.716 1063 K HN 0.062 nan 8.250 nan 0.000 0.444 1064 E N 1.151 121.332 120.200 -0.032 0.000 2.209 1064 E HA -0.073 4.345 4.350 0.113 0.000 0.196 1064 E C 1.336 177.898 176.600 -0.064 0.000 0.993 1064 E CA 1.001 57.363 56.400 -0.063 0.000 0.819 1064 E CB -0.067 29.586 29.700 -0.078 0.000 0.745 1064 E HN 0.360 nan 8.360 nan 0.000 0.477 1065 L N -1.070 120.141 121.223 -0.019 0.000 3.066 1065 L HA 0.361 4.769 4.340 0.113 0.000 0.265 1065 L C 0.737 177.609 176.870 0.004 0.000 1.232 1065 L CA -0.132 54.712 54.840 0.006 0.000 1.031 1065 L CB 0.282 42.377 42.059 0.059 0.000 1.379 1065 L HN 0.190 nan 8.230 nan 0.000 0.563 1066 G N 1.719 110.515 108.800 -0.006 0.000 2.356 1066 G HA2 -0.222 3.806 3.960 0.113 0.000 0.296 1066 G HA3 -0.222 3.806 3.960 0.113 0.000 0.296 1066 G C 0.028 174.919 174.900 -0.015 0.000 1.022 1066 G CA 0.646 45.743 45.100 -0.005 0.000 0.961 1066 G HN 0.355 nan 8.290 nan 0.000 0.510 1067 V N -5.200 114.699 119.914 -0.025 0.000 3.202 1067 V HA 0.750 4.938 4.120 0.113 0.000 0.306 1067 V C 0.594 176.670 176.094 -0.030 0.000 1.283 1067 V CA -0.166 62.098 62.300 -0.059 0.000 1.065 1067 V CB 1.590 33.333 31.823 -0.134 0.000 1.079 1067 V HN -0.054 nan 8.190 nan 0.000 0.448 1068 D N -0.302 120.082 120.400 -0.028 0.000 2.240 1068 D HA 0.169 4.877 4.640 0.113 0.000 0.206 1068 D C -0.015 176.399 176.300 0.190 0.000 0.963 1068 D CA 2.034 56.096 54.000 0.103 0.000 0.863 1068 D CB 0.225 41.152 40.800 0.211 0.000 0.973 1068 D HN 0.796 nan 8.370 nan 0.000 0.501 1069 Y N -3.629 116.665 120.300 -0.010 0.000 2.544 1069 Y HA 0.270 4.888 4.550 0.113 0.000 0.342 1069 Y C 0.717 176.649 175.900 0.054 0.000 1.062 1069 Y CA -1.516 56.578 58.100 -0.010 0.000 1.023 1069 Y CB 0.415 38.818 38.460 -0.094 0.000 1.308 1069 Y HN -0.276 nan 8.280 nan 0.000 0.457 1070 F N 2.540 122.473 119.950 -0.028 0.000 2.064 1070 F HA -0.297 4.298 4.527 0.114 0.000 0.293 1070 F C 0.833 176.563 175.800 -0.118 0.000 1.086 1070 F CA 2.367 60.329 58.000 -0.062 0.000 1.242 1070 F CB -0.160 38.830 39.000 -0.017 0.000 0.970 1070 F HN 0.624 nan 8.300 nan 0.000 0.494 1071 L N -0.125 120.932 121.223 -0.277 0.000 2.741 1071 L HA 0.106 4.514 4.340 0.113 0.000 0.237 1071 L C 1.827 178.466 176.870 -0.385 0.000 1.178 1071 L CA 0.185 54.766 54.840 -0.432 0.000 0.973 1071 L CB -0.550 41.322 42.059 -0.312 0.000 1.255 1071 L HN 0.241 nan 8.230 nan 0.000 0.498 1072 E N 1.710 121.450 120.200 -0.767 0.000 2.130 1072 E HA -0.195 4.223 4.350 0.113 0.000 0.196 1072 E C 1.057 177.453 176.600 -0.339 0.000 0.998 1072 E CA 1.337 57.213 56.400 -0.872 0.000 0.806 1072 E CB 0.289 29.335 29.700 -1.089 0.000 0.738 1072 E HN 0.444 nan 8.360 nan 0.000 0.459 1073 R N -0.497 119.843 120.500 -0.268 0.000 2.668 1073 R HA 0.331 4.739 4.340 0.113 0.000 0.435 1073 R C -0.653 175.567 176.300 -0.134 0.000 1.059 1073 R CA -0.173 55.847 56.100 -0.134 0.000 1.073 1073 R CB 0.933 31.192 30.300 -0.067 0.000 1.401 1073 R HN -0.113 nan 8.270 nan 0.000 0.590 1074 R N 0.581 120.958 120.500 -0.205 0.000 2.774 1074 R HA 0.243 4.651 4.340 0.113 0.000 0.272 1074 R C -0.903 175.260 176.300 -0.227 0.000 1.000 1074 R CA -0.859 55.107 56.100 -0.224 0.000 0.906 1074 R CB 2.222 32.319 30.300 -0.337 0.000 1.227 1074 R HN 0.193 nan 8.270 nan 0.000 0.468 1075 E N 2.420 122.519 120.200 -0.169 0.000 2.235 1075 E HA 0.652 5.070 4.350 0.113 0.000 0.265 1075 E C -1.171 175.302 176.600 -0.211 0.000 0.940 1075 E CA -0.990 55.307 56.400 -0.173 0.000 0.819 1075 E CB 2.490 32.215 29.700 0.042 0.000 1.206 1075 E HN 0.365 nan 8.360 nan 0.000 0.409 1076 L N 0.255 121.308 121.223 -0.283 0.000 2.455 1076 L HA 0.707 5.115 4.340 0.113 0.000 0.264 1076 L C -0.976 175.834 176.870 -0.100 0.000 0.968 1076 L CA -0.499 54.245 54.840 -0.160 0.000 0.827 1076 L CB 2.104 44.081 42.059 -0.137 0.000 1.317 1076 L HN 0.780 nan 8.230 nan 0.000 0.407 1077 G N 3.286 112.096 108.800 0.018 0.000 2.416 1077 G HA2 0.670 4.698 3.960 0.113 0.000 0.329 1077 G HA3 0.670 4.698 3.960 0.113 0.000 0.329 1077 G C -1.517 173.448 174.900 0.109 0.000 1.173 1077 G CA -0.536 44.628 45.100 0.107 0.000 0.929 1077 G HN 0.526 nan 8.290 nan 0.000 0.475 1078 V N 1.855 121.886 119.914 0.195 0.000 2.841 1078 V HA 0.599 4.787 4.120 0.113 0.000 0.310 1078 V C -0.556 175.693 176.094 0.259 0.000 1.090 1078 V CA -0.644 61.791 62.300 0.226 0.000 0.930 1078 V CB 1.994 34.009 31.823 0.320 0.000 1.014 1078 V HN 0.704 nan 8.190 nan 0.000 0.425 1079 I N 2.682 123.384 120.570 0.220 0.000 2.586 1079 I HA 0.342 4.580 4.170 0.113 0.000 0.288 1079 I C -0.841 175.329 176.117 0.088 0.000 1.147 1079 I CA -0.524 60.849 61.300 0.121 0.000 1.047 1079 I CB 2.253 40.167 38.000 -0.143 0.000 1.244 1079 I HN 0.633 nan 8.210 nan 0.000 0.429 1080 N N 6.441 125.176 118.700 0.058 0.000 2.411 1080 N HA 0.247 5.055 4.740 0.113 0.000 0.259 1080 N C 0.423 175.756 175.510 -0.295 0.000 1.103 1080 N CA -0.057 52.852 53.050 -0.236 0.000 0.954 1080 N CB 0.897 39.188 38.487 -0.327 0.000 1.085 1080 N HN 0.481 nan 8.380 nan 0.000 0.485 1081 I N 1.706 121.989 120.570 -0.477 0.000 3.427 1081 I HA 0.191 4.429 4.170 0.113 0.000 0.288 1081 I C 1.465 177.291 176.117 -0.485 0.000 1.249 1081 I CA 0.412 61.338 61.300 -0.624 0.000 1.421 1081 I CB -1.099 36.243 38.000 -1.097 0.000 1.086 1081 I HN 0.552 nan 8.210 nan 0.000 0.448 1082 G N -0.128 108.384 108.800 -0.480 0.000 3.075 1082 G HA2 0.493 4.521 3.960 0.113 0.000 0.156 1082 G HA3 0.493 4.521 3.960 0.113 0.000 0.156 1082 G C 0.290 175.029 174.900 -0.269 0.000 1.403 1082 G CA 0.113 44.997 45.100 -0.361 0.000 1.033 1082 G HN 0.306 nan 8.290 nan 0.000 0.589 1083 G N 0.225 108.883 108.800 -0.236 0.000 2.599 1083 G HA2 0.511 4.539 3.960 0.113 0.000 0.264 1083 G HA3 0.511 4.539 3.960 0.113 0.000 0.264 1083 G C -2.257 172.511 174.900 -0.220 0.000 1.200 1083 G CA -0.712 44.279 45.100 -0.183 0.000 0.896 1083 G HN 0.447 nan 8.290 nan 0.000 0.536 1084 P HA 0.222 nan 4.420 nan 0.000 0.266 1084 P C 0.243 177.360 177.300 -0.305 0.000 1.195 1084 P CA 0.294 63.258 63.100 -0.226 0.000 0.768 1084 P CB 1.443 33.033 31.700 -0.183 0.000 0.838 1085 G N 1.310 109.885 108.800 -0.375 0.000 2.911 1085 G HA2 0.722 4.750 3.960 0.113 0.000 0.299 1085 G HA3 0.722 4.750 3.960 0.113 0.000 0.299 1085 G C -1.919 172.610 174.900 -0.619 0.000 1.283 1085 G CA -0.650 44.229 45.100 -0.368 0.000 0.805 1085 G HN 0.341 nan 8.290 nan 0.000 0.548 1086 F N -0.688 119.474 119.950 0.354 0.000 2.601 1086 F HA 0.669 5.217 4.527 0.034 0.000 0.309 1086 F C -0.369 175.526 175.800 0.157 0.000 1.089 1086 F CA -0.782 57.355 58.000 0.228 0.000 0.940 1086 F CB 2.538 41.610 39.000 0.120 0.000 1.273 1086 F HN 0.370 nan 8.300 nan 0.000 0.450 1087 I N 1.677 122.383 120.570 0.226 0.000 2.498 1087 I HA 0.397 4.635 4.170 0.113 0.000 0.290 1087 I C -1.209 174.842 176.117 -0.110 0.000 1.032 1087 I CA -0.335 60.895 61.300 -0.116 0.000 1.073 1087 I CB 1.717 39.630 38.000 -0.144 0.000 1.251 1087 I HN 0.715 nan 8.210 nan 0.000 0.426 1088 E N 7.991 128.045 120.200 -0.244 0.000 2.149 1088 E HA 0.252 4.670 4.350 0.113 0.000 0.255 1088 E C -1.312 175.148 176.600 -0.234 0.000 0.888 1088 E CA -0.820 55.474 56.400 -0.176 0.000 0.742 1088 E CB 1.397 31.016 29.700 -0.136 0.000 1.164 1088 E HN 0.556 nan 8.360 nan 0.000 0.422 1089 I N 4.345 124.785 120.570 -0.216 0.000 2.306 1089 I HA 0.233 4.471 4.170 0.113 0.000 0.288 1089 I C -0.637 175.407 176.117 -0.121 0.000 1.036 1089 I CA -0.158 61.012 61.300 -0.217 0.000 1.221 1089 I CB 0.542 38.348 38.000 -0.323 0.000 1.385 1089 I HN 0.456 nan 8.210 nan 0.000 0.472 1090 D N 5.927 126.277 120.400 -0.082 0.000 2.697 1090 D HA -0.181 4.527 4.640 0.113 0.000 0.238 1090 D C 1.042 177.304 176.300 -0.063 0.000 1.152 1090 D CA 1.631 55.602 54.000 -0.048 0.000 0.666 1090 D CB -1.078 39.698 40.800 -0.040 0.000 1.037 1090 D HN 1.280 nan 8.370 nan 0.000 0.423 1091 G N -0.779 107.972 108.800 -0.081 0.000 2.729 1091 G HA2 -0.202 3.826 3.960 0.113 0.000 0.216 1091 G HA3 -0.202 3.826 3.960 0.113 0.000 0.216 1091 G C 0.581 175.444 174.900 -0.062 0.000 1.252 1091 G CA 0.349 45.403 45.100 -0.076 0.000 0.751 1091 G HN 1.395 nan 8.290 nan 0.000 0.527 1092 A N 1.232 124.024 122.820 -0.048 0.000 2.505 1092 A HA 0.521 4.909 4.320 0.113 0.000 0.271 1092 A C 0.405 177.975 177.584 -0.023 0.000 1.112 1092 A CA 1.416 53.440 52.037 -0.023 0.000 0.781 1092 A CB -0.026 18.974 19.000 0.000 0.000 1.059 1092 A HN 0.646 nan 8.150 nan 0.000 0.508 1093 K N 3.128 123.521 120.400 -0.012 0.000 2.263 1093 K HA 0.377 4.765 4.320 0.113 0.000 0.272 1093 K C -0.209 176.440 176.600 0.083 0.000 1.033 1093 K CA -0.137 56.154 56.287 0.006 0.000 0.884 1093 K CB 0.650 33.115 32.500 -0.058 0.000 1.107 1093 K HN 0.862 nan 8.250 nan 0.000 0.460 1094 E N 0.884 121.186 120.200 0.170 0.000 2.334 1094 E HA 0.280 4.698 4.350 0.113 0.000 0.256 1094 E C -0.816 176.014 176.600 0.383 0.000 0.958 1094 E CA -1.110 55.434 56.400 0.239 0.000 0.821 1094 E CB 1.613 31.465 29.700 0.253 0.000 1.269 1094 E HN 0.611 nan 8.360 nan 0.000 0.413 1095 T N -1.006 113.738 114.554 0.317 0.000 2.795 1095 T HA 0.512 4.930 4.350 0.113 0.000 0.282 1095 T C -0.064 174.725 174.700 0.149 0.000 0.980 1095 T CA -0.849 61.400 62.100 0.249 0.000 1.012 1095 T CB 0.516 69.493 68.868 0.183 0.000 0.936 1095 T HN 0.173 nan 8.240 nan 0.000 0.457 1096 M N 3.348 123.003 119.600 0.091 0.000 2.023 1096 M HA 0.421 4.969 4.480 0.113 0.000 0.325 1096 M C -0.252 176.053 176.300 0.008 0.000 0.963 1096 M CA -0.783 54.618 55.300 0.169 0.000 0.928 1096 M CB 1.256 34.138 32.600 0.469 0.000 1.429 1096 M HN 0.702 nan 8.290 nan 0.000 0.404 1097 K N 2.391 122.789 120.400 -0.003 0.000 2.090 1097 K HA 0.335 4.723 4.320 0.113 0.000 0.249 1097 K C -0.156 176.414 176.600 -0.051 0.000 0.995 1097 K CA -0.407 55.846 56.287 -0.056 0.000 0.914 1097 K CB 1.026 33.505 32.500 -0.035 0.000 1.057 1097 K HN 0.465 nan 8.250 nan 0.000 0.462 1098 K N 1.992 122.341 120.400 -0.086 0.000 2.524 1098 K HA -0.149 4.239 4.320 0.113 0.000 0.279 1098 K C -0.509 176.080 176.600 -0.018 0.000 0.993 1098 K CA 1.094 57.332 56.287 -0.082 0.000 1.030 1098 K CB 0.165 32.615 32.500 -0.084 0.000 0.891 1098 K HN 0.685 nan 8.250 nan 0.000 0.488 1099 Q N -0.243 119.576 119.800 0.032 0.000 2.360 1099 Q HA -0.216 4.192 4.340 0.113 0.000 0.192 1099 Q C -0.898 175.229 176.000 0.211 0.000 0.615 1099 Q CA 1.272 57.137 55.803 0.103 0.000 1.355 1099 Q CB -1.226 27.484 28.738 -0.045 0.000 1.324 1099 Q HN 0.734 nan 8.270 nan 0.000 0.885 1100 D N 0.223 120.717 120.400 0.157 0.000 2.302 1100 D HA 0.524 5.232 4.640 0.113 0.000 0.248 1100 D C 0.563 177.056 176.300 0.321 0.000 1.094 1100 D CA 0.986 55.104 54.000 0.197 0.000 0.897 1100 D CB 1.162 42.047 40.800 0.141 0.000 1.200 1100 D HN 0.289 nan 8.370 nan 0.000 0.429 1101 G N 0.381 109.400 108.800 0.366 0.000 3.105 1101 G HA2 0.645 4.673 3.960 0.113 0.000 0.277 1101 G HA3 0.645 4.673 3.960 0.113 0.000 0.277 1101 G C -1.763 173.339 174.900 0.335 0.000 1.375 1101 G CA -0.551 44.811 45.100 0.437 0.000 0.962 1101 G HN 0.444 nan 8.290 nan 0.000 0.541 1102 Y N -1.218 119.246 120.300 0.273 0.000 2.465 1102 Y HA 0.359 4.975 4.550 0.111 0.000 0.323 1102 Y C -1.981 174.039 175.900 0.199 0.000 1.191 1102 Y CA -1.089 57.135 58.100 0.207 0.000 1.082 1102 Y CB 2.302 40.856 38.460 0.156 0.000 1.334 1102 Y HN 0.687 nan 8.280 nan 0.000 0.449 1103 Y N 6.781 127.376 120.300 0.492 0.000 2.369 1103 Y HA 0.682 5.301 4.550 0.115 0.000 0.337 1103 Y C -1.317 174.742 175.900 0.266 0.000 0.961 1103 Y CA -0.875 57.396 58.100 0.285 0.000 1.186 1103 Y CB 0.477 39.048 38.460 0.184 0.000 1.139 1103 Y HN 0.408 nan 8.280 nan 0.000 0.494 1104 I N 6.329 126.537 120.570 -0.603 0.000 2.377 1104 I HA 0.510 4.748 4.170 0.113 0.000 0.293 1104 I C 0.726 176.407 176.117 -0.727 0.000 0.987 1104 I CA -0.774 60.225 61.300 -0.502 0.000 1.185 1104 I CB 1.603 39.400 38.000 -0.338 0.000 1.341 1104 I HN 0.806 nan 8.210 nan 0.000 0.455 1105 G N 4.217 112.791 108.800 -0.378 0.000 2.535 1105 G HA2 0.286 4.314 3.960 0.113 0.000 0.303 1105 G HA3 0.286 4.314 3.960 0.113 0.000 0.303 1105 G C -0.528 174.310 174.900 -0.104 0.000 1.237 1105 G CA -0.690 44.314 45.100 -0.159 0.000 0.986 1105 G HN 0.659 nan 8.290 nan 0.000 0.494 1106 K N -0.146 120.229 120.400 -0.041 0.000 2.561 1106 K HA -0.019 4.370 4.320 0.113 0.000 0.280 1106 K C 0.320 176.901 176.600 -0.031 0.000 0.975 1106 K CA 1.238 57.488 56.287 -0.062 0.000 1.024 1106 K CB 0.021 32.494 32.500 -0.045 0.000 0.883 1106 K HN 0.755 nan 8.250 nan 0.000 0.496 1107 E N -0.333 119.870 120.200 0.005 0.000 4.028 1107 E HA -0.202 4.216 4.350 0.113 0.000 0.343 1107 E C -0.689 176.019 176.600 0.179 0.000 0.700 1107 E CA 1.167 57.664 56.400 0.161 0.000 1.288 1107 E CB -1.665 28.090 29.700 0.091 0.000 1.677 1107 E HN 0.898 nan 8.360 nan 0.000 0.424 1108 T N -1.027 113.570 114.554 0.071 0.000 2.814 1108 T HA 0.225 4.643 4.350 0.113 0.000 0.297 1108 T C 1.093 175.800 174.700 0.012 0.000 0.956 1108 T CA -0.600 61.501 62.100 0.000 0.000 1.123 1108 T CB 1.458 70.288 68.868 -0.064 0.000 0.902 1108 T HN -0.072 nan 8.240 nan 0.000 0.528 1109 K N 2.617 122.935 120.400 -0.136 0.000 1.985 1109 K HA -0.043 4.345 4.320 0.113 0.000 0.210 1109 K C 0.120 176.473 176.600 -0.412 0.000 1.047 1109 K CA 1.550 57.608 56.287 -0.382 0.000 0.932 1109 K CB -0.333 31.962 32.500 -0.342 0.000 0.716 1109 K HN 0.815 nan 8.250 nan 0.000 0.439 1110 H N -1.232 117.783 119.070 -0.090 0.000 2.658 1110 H HA 0.343 4.967 4.556 0.113 0.000 0.337 1110 H C -1.236 174.011 175.328 -0.134 0.000 1.009 1110 H CA -0.582 55.421 56.048 -0.075 0.000 1.231 1110 H CB 1.809 31.516 29.762 -0.092 0.000 1.508 1110 H HN -0.270 nan 8.280 nan 0.000 0.517 1111 V N 4.791 124.669 119.914 -0.060 0.000 2.326 1111 V HA 0.388 4.577 4.120 0.113 0.000 0.281 1111 V C -0.085 175.727 176.094 -0.469 0.000 1.015 1111 V CA -0.706 61.414 62.300 -0.299 0.000 0.823 1111 V CB 0.635 32.282 31.823 -0.294 0.000 1.009 1111 V HN 0.694 nan 8.190 nan 0.000 0.436 1112 R N 4.382 124.587 120.500 -0.491 0.000 2.393 1112 R HA 0.652 5.060 4.340 0.113 0.000 0.310 1112 R C -1.351 174.597 176.300 -0.588 0.000 0.968 1112 R CA -0.428 55.431 56.100 -0.402 0.000 0.867 1112 R CB 1.801 32.006 30.300 -0.158 0.000 1.124 1112 R HN 0.463 nan 8.270 nan 0.000 0.450 1113 F N 0.790 120.676 119.950 -0.107 0.000 2.450 1113 F HA 0.457 5.044 4.527 0.100 0.000 0.332 1113 F C 0.619 176.479 175.800 0.100 0.000 1.093 1113 F CA -0.479 57.435 58.000 -0.143 0.000 1.003 1113 F CB 2.032 40.866 39.000 -0.277 0.000 1.151 1113 F HN 0.508 nan 8.300 nan 0.000 0.474 1114 S N 0.184 116.146 115.700 0.437 0.000 2.570 1114 S HA 0.784 5.322 4.470 0.113 0.000 0.270 1114 S C -1.199 173.653 174.600 0.421 0.000 1.149 1114 S CA -0.912 57.524 58.200 0.394 0.000 0.837 1114 S CB 1.615 65.014 63.200 0.333 0.000 1.124 1114 S HN 0.424 nan 8.310 nan 0.000 0.465 1115 S N 0.715 116.584 115.700 0.282 0.000 2.664 1115 S HA 0.462 5.000 4.470 0.113 0.000 0.304 1115 S C 0.720 175.429 174.600 0.180 0.000 1.099 1115 S CA -0.754 57.534 58.200 0.146 0.000 1.003 1115 S CB 1.386 64.630 63.200 0.074 0.000 1.092 1115 S HN 0.912 nan 8.310 nan 0.000 0.525 1116 E N 0.057 120.302 120.200 0.076 0.000 2.481 1116 E HA 0.163 4.581 4.350 0.113 0.000 0.198 1116 E C -0.175 176.481 176.600 0.093 0.000 1.027 1116 E CA -0.090 56.412 56.400 0.171 0.000 0.900 1116 E CB 0.083 29.864 29.700 0.136 0.000 0.993 1116 E HN 0.365 nan 8.360 nan 0.000 0.482 1117 N N 0.501 119.231 118.700 0.049 0.000 2.655 1117 N HA 0.188 4.996 4.740 0.113 0.000 0.277 1117 N C -2.563 172.960 175.510 0.021 0.000 1.177 1117 N CA -1.860 51.208 53.050 0.030 0.000 0.882 1117 N CB 1.966 40.458 38.487 0.008 0.000 1.481 1117 N HN -0.265 nan 8.380 nan 0.000 0.547 1118 P HA -0.088 nan 4.420 nan 0.000 0.219 1118 P C 0.651 177.958 177.300 0.011 0.000 1.146 1118 P CA 0.779 63.894 63.100 0.026 0.000 0.808 1118 P CB 0.376 32.095 31.700 0.031 0.000 0.779 1119 D N -0.924 119.479 120.400 0.007 0.000 2.149 1119 D HA -0.105 4.603 4.640 0.113 0.000 0.201 1119 D C 0.494 176.787 176.300 -0.013 0.000 0.972 1119 D CA 0.967 54.967 54.000 -0.000 0.000 0.835 1119 D CB -0.120 40.680 40.800 0.001 0.000 0.966 1119 D HN 0.062 nan 8.370 nan 0.000 0.476 1120 N N 0.525 119.212 118.700 -0.022 0.000 2.844 1120 N HA 0.183 4.991 4.740 0.113 0.000 0.268 1120 N C -2.743 172.729 175.510 -0.064 0.000 1.574 1120 N CA -1.618 51.405 53.050 -0.045 0.000 0.838 1120 N CB 1.330 39.790 38.487 -0.046 0.000 1.177 1120 N HN -0.091 nan 8.380 nan 0.000 0.495 1121 P HA 0.102 nan 4.420 nan 0.000 0.269 1121 P C -0.591 176.618 177.300 -0.152 0.000 1.217 1121 P CA -0.262 62.797 63.100 -0.068 0.000 0.783 1121 P CB 0.864 32.544 31.700 -0.033 0.000 0.898 1122 A N 3.099 125.806 122.820 -0.188 0.000 2.366 1122 A HA 0.256 4.644 4.320 0.113 0.000 0.272 1122 A C 0.319 177.634 177.584 -0.448 0.000 1.135 1122 A CA -0.445 51.346 52.037 -0.410 0.000 0.804 1122 A CB -0.042 18.619 19.000 -0.565 0.000 1.064 1122 A HN 0.408 nan 8.150 nan 0.000 0.499 1123 K N 3.086 123.153 120.400 -0.554 0.000 2.354 1123 K HA 0.291 4.679 4.320 0.113 0.000 0.257 1123 K C -1.582 174.769 176.600 -0.417 0.000 1.062 1123 K CA 0.201 56.190 56.287 -0.497 0.000 0.971 1123 K CB 0.732 32.648 32.500 -0.973 0.000 1.305 1123 K HN 0.609 nan 8.250 nan 0.000 0.449 1124 F N 2.445 122.377 119.950 -0.029 0.000 2.413 1124 F HA 0.099 4.682 4.527 0.093 0.000 0.359 1124 F C 0.347 176.199 175.800 0.086 0.000 1.122 1124 F CA -0.828 57.133 58.000 -0.064 0.000 1.160 1124 F CB 0.338 39.119 39.000 -0.365 0.000 1.146 1124 F HN 0.422 nan 8.300 nan 0.000 0.514 1125 Y N 6.334 126.754 120.300 0.200 0.000 2.367 1125 Y HA 0.521 5.137 4.550 0.111 0.000 0.342 1125 Y C -0.421 175.512 175.900 0.054 0.000 0.979 1125 Y CA -1.654 56.538 58.100 0.153 0.000 1.161 1125 Y CB 0.398 38.933 38.460 0.125 0.000 1.155 1125 Y HN 0.496 nan 8.280 nan 0.000 0.503 1126 I N 2.409 122.702 120.570 -0.463 0.000 2.493 1126 I HA 0.679 4.917 4.170 0.113 0.000 0.298 1126 I C -0.674 175.206 176.117 -0.395 0.000 0.998 1126 I CA -0.661 60.455 61.300 -0.306 0.000 1.137 1126 I CB 2.239 40.148 38.000 -0.152 0.000 1.310 1126 I HN 0.427 nan 8.210 nan 0.000 0.445 1127 S N 5.280 120.869 115.700 -0.185 0.000 2.718 1127 S HA 0.537 5.075 4.470 0.113 0.000 0.294 1127 S C -0.956 173.630 174.600 -0.024 0.000 1.157 1127 S CA -0.489 57.653 58.200 -0.098 0.000 1.121 1127 S CB 0.393 63.546 63.200 -0.079 0.000 1.015 1127 S HN 0.959 nan 8.310 nan 0.000 0.479 1128 C N 5.494 124.799 119.300 0.008 0.000 2.355 1128 C HA 0.923 5.451 4.460 0.113 0.000 0.332 1128 C C -0.418 174.545 174.990 -0.045 0.000 1.255 1128 C CA 0.052 59.057 59.018 -0.021 0.000 1.792 1128 C CB 0.085 27.855 27.740 0.049 0.000 2.300 1128 C HN 0.743 nan 8.230 nan 0.000 0.515 1129 V N 6.474 126.342 119.914 -0.078 0.000 3.049 1129 V HA 0.469 4.657 4.120 0.113 0.000 0.309 1129 V C -2.365 173.673 176.094 -0.094 0.000 1.148 1129 V CA -1.472 60.785 62.300 -0.072 0.000 0.990 1129 V CB 2.485 34.286 31.823 -0.036 0.000 1.039 1129 V HN 0.738 nan 8.190 nan 0.000 0.430 1130 P HA 0.335 nan 4.420 nan 0.000 0.265 1130 P C -1.100 176.094 177.300 -0.177 0.000 1.193 1130 P CA 0.296 63.333 63.100 -0.104 0.000 0.765 1130 P CB 0.547 32.214 31.700 -0.055 0.000 0.823 1131 A N 2.861 125.577 122.820 -0.173 0.000 2.398 1131 A HA 0.475 4.863 4.320 0.113 0.000 0.301 1131 A C 0.049 177.569 177.584 -0.108 0.000 1.041 1131 A CA -0.381 51.553 52.037 -0.171 0.000 0.711 1131 A CB 0.713 19.703 19.000 -0.017 0.000 1.240 1131 A HN 0.579 nan 8.150 nan 0.000 0.420 1132 H N 0.824 119.935 119.070 0.068 0.000 2.595 1132 H HA 0.121 4.745 4.556 0.114 0.000 0.265 1132 H C 0.286 175.649 175.328 0.059 0.000 0.953 1132 H CA 0.879 56.956 56.048 0.050 0.000 1.197 1132 H CB 0.249 30.046 29.762 0.059 0.000 1.438 1132 H HN 0.745 nan 8.280 nan 0.000 0.531 1133 H N 0.781 119.875 119.070 0.041 0.000 2.679 1133 H HA 0.369 4.993 4.556 0.113 0.000 0.367 1133 H C -0.648 174.578 175.328 -0.169 0.000 1.162 1133 H CA -0.671 55.316 56.048 -0.101 0.000 1.181 1133 H CB 2.460 32.103 29.762 -0.197 0.000 1.693 1133 H HN 0.011 nan 8.280 nan 0.000 0.538 1134 K N 4.291 124.250 120.400 -0.735 0.000 2.263 1134 K HA 0.241 4.629 4.320 0.113 0.000 0.272 1134 K C -1.462 174.931 176.600 -0.345 0.000 1.033 1134 K CA -0.390 55.676 56.287 -0.370 0.000 0.884 1134 K CB 0.443 32.783 32.500 -0.266 0.000 1.107 1134 K HN 0.404 nan 8.250 nan 0.000 0.460 1135 Y N 3.637 124.061 120.300 0.207 0.000 2.496 1135 Y HA 0.362 4.979 4.550 0.113 0.000 0.331 1135 Y C -1.715 174.332 175.900 0.245 0.000 1.140 1135 Y CA -2.248 56.005 58.100 0.254 0.000 1.166 1135 Y CB 1.098 39.708 38.460 0.249 0.000 1.249 1135 Y HN 0.589 nan 8.280 nan 0.000 0.479 1136 P HA -0.006 nan 4.420 nan 0.000 0.269 1136 P C -1.106 176.411 177.300 0.362 0.000 1.209 1136 P CA -0.164 63.102 63.100 0.277 0.000 0.776 1136 P CB 0.702 32.528 31.700 0.210 0.000 0.876 1137 N N 0.806 119.672 118.700 0.278 0.000 2.513 1137 N HA 0.257 5.065 4.740 0.113 0.000 0.268 1137 N C -0.329 175.431 175.510 0.416 0.000 1.180 1137 N CA -0.175 53.077 53.050 0.337 0.000 0.948 1137 N CB 0.964 39.565 38.487 0.190 0.000 1.083 1137 N HN 0.302 nan 8.380 nan 0.000 0.455 1138 V N 0.614 120.827 119.914 0.498 0.000 2.668 1138 V HA 0.349 4.537 4.120 0.113 0.000 0.304 1138 V C -0.370 175.644 176.094 -0.134 0.000 1.071 1138 V CA -1.010 61.419 62.300 0.216 0.000 0.894 1138 V CB 1.660 33.572 31.823 0.150 0.000 1.008 1138 V HN 0.656 nan 8.190 nan 0.000 0.425 1139 K N 5.818 125.887 120.400 -0.552 0.000 2.270 1139 K HA 0.624 5.012 4.320 0.113 0.000 0.276 1139 K C -0.939 175.443 176.600 -0.364 0.000 1.023 1139 K CA -0.447 55.263 56.287 -0.962 0.000 0.955 1139 K CB 0.897 32.934 32.500 -0.772 0.000 0.975 1139 K HN 0.815 nan 8.250 nan 0.000 0.471 1140 I N 2.451 122.869 120.570 -0.254 0.000 2.436 1140 I HA 0.198 4.436 4.170 0.113 0.000 0.289 1140 I C -0.738 175.310 176.117 -0.115 0.000 1.010 1140 I CA -0.721 60.490 61.300 -0.148 0.000 1.098 1140 I CB 2.205 40.148 38.000 -0.095 0.000 1.266 1140 I HN 0.490 nan 8.210 nan 0.000 0.434 1141 S N 5.153 120.769 115.700 -0.141 0.000 2.502 1141 S HA 0.355 4.893 4.470 0.113 0.000 0.304 1141 S C 1.069 175.587 174.600 -0.136 0.000 1.097 1141 S CA -0.678 57.467 58.200 -0.092 0.000 1.045 1141 S CB 1.669 64.832 63.200 -0.061 0.000 1.019 1141 S HN 0.541 nan 8.310 nan 0.000 0.481 1142 I N 1.727 122.236 120.570 -0.101 0.000 2.161 1142 I HA -0.328 3.910 4.170 0.113 0.000 0.246 1142 I C 1.819 177.918 176.117 -0.031 0.000 1.048 1142 I CA 1.590 62.844 61.300 -0.076 0.000 1.314 1142 I CB -1.186 36.775 38.000 -0.064 0.000 1.014 1142 I HN 0.528 nan 8.210 nan 0.000 0.418 1143 D N 1.612 121.989 120.400 -0.038 0.000 2.242 1143 D HA -0.281 4.427 4.640 0.113 0.000 0.193 1143 D C 1.971 178.239 176.300 -0.053 0.000 1.005 1143 D CA 2.169 56.149 54.000 -0.033 0.000 0.856 1143 D CB -0.809 39.970 40.800 -0.034 0.000 1.001 1143 D HN 0.775 nan 8.370 nan 0.000 0.452 1144 E N 0.830 120.985 120.200 -0.074 0.000 2.483 1144 E HA -0.140 4.278 4.350 0.113 0.000 0.205 1144 E C 0.567 177.103 176.600 -0.106 0.000 1.075 1144 E CA 0.515 56.864 56.400 -0.084 0.000 0.889 1144 E CB -0.356 29.290 29.700 -0.090 0.000 0.816 1144 E HN 0.371 nan 8.360 nan 0.000 0.567 1145 I N 2.252 122.753 120.570 -0.115 0.000 2.359 1145 I HA 0.106 4.344 4.170 0.113 0.000 0.294 1145 I C 0.053 176.073 176.117 -0.161 0.000 0.987 1145 I CA -0.902 60.313 61.300 -0.142 0.000 1.225 1145 I CB 1.779 39.689 38.000 -0.149 0.000 1.366 1145 I HN -0.033 nan 8.210 nan 0.000 0.466 1146 T N 3.895 118.336 114.554 -0.189 0.000 2.875 1146 T HA 0.335 4.753 4.350 0.113 0.000 0.307 1146 T C -2.164 172.342 174.700 -0.323 0.000 1.013 1146 T CA -1.920 60.054 62.100 -0.209 0.000 0.970 1146 T CB 0.226 69.005 68.868 -0.148 0.000 0.986 1146 T HN 0.339 nan 8.240 nan 0.000 0.536 1147 P HA 0.089 nan 4.420 nan 0.000 0.264 1147 P C -0.282 176.805 177.300 -0.355 0.000 1.236 1147 P CA -0.455 62.189 63.100 -0.761 0.000 0.811 1147 P CB 0.347 31.285 31.700 -1.269 0.000 0.840 1148 M N 4.828 124.285 119.600 -0.238 0.000 3.042 1148 M HA 0.065 4.613 4.480 0.113 0.000 0.283 1148 M C 0.475 176.728 176.300 -0.078 0.000 1.473 1148 M CA -0.522 54.703 55.300 -0.126 0.000 1.583 1148 M CB -1.145 31.404 32.600 -0.085 0.000 1.221 1148 M HN 0.291 nan 8.290 nan 0.000 0.518 1149 E N 2.126 122.281 120.200 -0.074 0.000 2.366 1149 E HA 0.564 4.982 4.350 0.113 0.000 0.266 1149 E C -0.290 176.304 176.600 -0.010 0.000 1.051 1149 E CA -0.380 56.003 56.400 -0.027 0.000 0.884 1149 E CB 0.637 30.323 29.700 -0.023 0.000 1.006 1149 E HN 0.645 nan 8.360 nan 0.000 0.417 1150 T N -1.288 113.273 114.554 0.012 0.000 2.648 1150 T HA 0.642 5.060 4.350 0.113 0.000 0.304 1150 T C 0.383 175.100 174.700 0.028 0.000 1.312 1150 T CA -0.419 61.689 62.100 0.014 0.000 1.023 1150 T CB 0.863 69.740 68.868 0.014 0.000 1.612 1150 T HN 1.337 nan 8.240 nan 0.000 0.487 1151 G N 0.139 108.954 108.800 0.024 0.000 2.814 1151 G HA2 0.272 4.300 3.960 0.113 0.000 0.677 1151 G HA3 0.272 4.300 3.960 0.113 0.000 0.677 1151 G C -1.142 173.773 174.900 0.025 0.000 1.429 1151 G CA 0.091 45.210 45.100 0.032 0.000 0.868 1151 G HN 1.237 nan 8.290 nan 0.000 0.553 1152 D N -0.170 120.247 120.400 0.027 0.000 2.990 1152 D HA 0.617 5.325 4.640 0.113 0.000 0.227 1152 D C -0.846 175.474 176.300 0.033 0.000 1.249 1152 D CA -1.105 52.909 54.000 0.022 0.000 0.891 1152 D CB 2.114 42.920 40.800 0.009 0.000 1.647 1152 D HN 0.173 nan 8.370 nan 0.000 0.530 1153 P HA -0.149 nan 4.420 nan 0.000 0.224 1153 P C 1.293 178.615 177.300 0.038 0.000 1.142 1153 P CA 0.417 63.539 63.100 0.038 0.000 0.778 1153 P CB 0.459 32.176 31.700 0.028 0.000 0.764 1154 L N 0.306 121.545 121.223 0.026 0.000 2.313 1154 L HA 0.032 4.440 4.340 0.113 0.000 0.214 1154 L C 1.471 178.354 176.870 0.022 0.000 1.119 1154 L CA 1.733 56.585 54.840 0.020 0.000 0.809 1154 L CB -0.889 41.175 42.059 0.008 0.000 0.933 1154 L HN -0.005 nan 8.230 nan 0.000 0.449 1155 T N -3.235 111.335 114.554 0.025 0.000 3.228 1155 T HA 0.283 4.701 4.350 0.113 0.000 0.278 1155 T C 0.690 175.440 174.700 0.083 0.000 1.014 1155 T CA -0.335 61.774 62.100 0.015 0.000 0.904 1155 T CB -0.424 68.425 68.868 -0.032 0.000 1.110 1155 T HN 0.170 nan 8.240 nan 0.000 0.541 1156 L N 1.384 122.679 121.223 0.120 0.000 3.829 1156 L HA -0.220 4.188 4.340 0.113 0.000 0.440 1156 L C 0.283 177.295 176.870 0.236 0.000 1.192 1156 L CA 0.738 55.688 54.840 0.185 0.000 0.848 1156 L CB -2.274 39.946 42.059 0.268 0.000 1.744 1156 L HN 0.640 nan 8.230 nan 0.000 0.920 1157 N N -0.540 118.255 118.700 0.159 0.000 2.377 1157 N HA 0.062 4.870 4.740 0.113 0.000 0.259 1157 N C 0.241 175.816 175.510 0.108 0.000 1.332 1157 N CA -0.479 52.673 53.050 0.169 0.000 0.877 1157 N CB 0.444 39.023 38.487 0.154 0.000 1.299 1157 N HN 0.498 nan 8.380 nan 0.000 0.501 1158 Q N 2.629 122.477 119.800 0.079 0.000 2.301 1158 Q HA 0.080 4.488 4.340 0.113 0.000 0.262 1158 Q C -0.269 175.763 176.000 0.053 0.000 1.168 1158 Q CA 0.177 56.012 55.803 0.053 0.000 0.908 1158 Q CB 0.150 28.911 28.738 0.039 0.000 1.348 1158 Q HN 0.481 nan 8.270 nan 0.000 0.441 1159 R N 1.809 122.348 120.500 0.064 0.000 2.774 1159 R HA 0.626 5.034 4.340 0.113 0.000 0.272 1159 R C -1.069 175.278 176.300 0.079 0.000 1.000 1159 R CA -1.122 55.022 56.100 0.074 0.000 0.906 1159 R CB 1.416 31.783 30.300 0.112 0.000 1.227 1159 R HN 0.227 nan 8.270 nan 0.000 0.468 1160 K N 2.649 123.116 120.400 0.112 0.000 2.394 1160 K HA 0.391 4.779 4.320 0.113 0.000 0.260 1160 K C -0.212 176.524 176.600 0.228 0.000 0.967 1160 K CA -0.658 55.709 56.287 0.133 0.000 0.855 1160 K CB 1.704 34.336 32.500 0.219 0.000 1.101 1160 K HN 0.587 nan 8.250 nan 0.000 0.433 1161 I N -0.213 120.431 120.570 0.124 0.000 2.392 1161 I HA 0.416 4.654 4.170 0.113 0.000 0.295 1161 I C -1.195 175.025 176.117 0.172 0.000 0.985 1161 I CA -0.829 60.611 61.300 0.233 0.000 1.221 1161 I CB 0.620 38.727 38.000 0.177 0.000 1.366 1161 I HN 0.410 nan 8.210 nan 0.000 0.467 1162 Y N 4.429 124.854 120.300 0.209 0.000 2.345 1162 Y HA 0.351 4.970 4.550 0.115 0.000 0.331 1162 Y C -0.228 175.848 175.900 0.294 0.000 0.959 1162 Y CA -0.796 57.420 58.100 0.194 0.000 1.204 1162 Y CB 1.532 40.124 38.460 0.220 0.000 1.135 1162 Y HN 0.502 nan 8.280 nan 0.000 0.477 1163 Q N 3.926 123.866 119.800 0.233 0.000 2.307 1163 Q HA 0.096 4.504 4.340 0.113 0.000 0.261 1163 Q C -0.231 175.874 176.000 0.174 0.000 1.051 1163 Q CA 0.288 56.216 55.803 0.209 0.000 0.911 1163 Q CB 0.694 29.395 28.738 -0.061 0.000 1.227 1163 Q HN 0.905 nan 8.270 nan 0.000 0.418 1164 Y N 0.978 121.310 120.300 0.054 0.000 2.259 1164 Y HA 0.091 4.708 4.550 0.112 0.000 0.285 1164 Y C 0.986 176.921 175.900 0.058 0.000 1.130 1164 Y CA 0.024 58.155 58.100 0.051 0.000 1.144 1164 Y CB 0.634 39.117 38.460 0.038 0.000 1.093 1164 Y HN 0.403 nan 8.280 nan 0.000 0.507 1165 I N 2.088 122.788 120.570 0.217 0.000 2.276 1165 I HA 0.142 4.380 4.170 0.113 0.000 0.290 1165 I C -0.483 175.706 176.117 0.120 0.000 1.109 1165 I CA 0.314 61.692 61.300 0.131 0.000 1.229 1165 I CB -1.034 37.045 38.000 0.133 0.000 1.452 1165 I HN 0.368 nan 8.210 nan 0.000 0.497 1166 H N 7.768 126.832 119.070 -0.010 0.000 3.046 1166 H HA 0.333 4.957 4.556 0.113 0.000 0.361 1166 H C -2.471 172.824 175.328 -0.055 0.000 1.235 1166 H CA -1.435 54.615 56.048 0.004 0.000 1.146 1166 H CB 2.934 32.737 29.762 0.068 0.000 1.859 1166 H HN 0.004 nan 8.280 nan 0.000 0.548 1167 P HA -0.149 nan 4.420 nan 0.000 0.217 1167 P C 0.901 178.286 177.300 0.142 0.000 1.148 1167 P CA 1.319 64.413 63.100 -0.011 0.000 0.834 1167 P CB 0.367 31.999 31.700 -0.114 0.000 0.783 1168 N N -1.075 117.853 118.700 0.380 0.000 2.520 1168 N HA -0.079 4.729 4.740 0.113 0.000 0.185 1168 N C 1.498 177.019 175.510 0.020 0.000 1.068 1168 N CA 0.992 54.104 53.050 0.103 0.000 0.911 1168 N CB -0.223 38.235 38.487 -0.048 0.000 0.961 1168 N HN 0.202 nan 8.380 nan 0.000 0.446 1169 V N -1.843 118.088 119.914 0.029 0.000 3.497 1169 V HA 0.319 4.507 4.120 0.113 0.000 0.272 1169 V C 0.182 176.254 176.094 -0.037 0.000 1.474 1169 V CA 0.358 62.645 62.300 -0.022 0.000 1.025 1169 V CB -0.013 31.783 31.823 -0.045 0.000 0.820 1169 V HN 0.336 nan 8.190 nan 0.000 0.437 1170 C N -1.066 118.194 119.300 -0.067 0.000 3.253 1170 C HA 0.631 5.159 4.460 0.113 0.000 0.342 1170 C C -0.695 174.110 174.990 -0.309 0.000 1.306 1170 C CA -0.815 58.108 59.018 -0.158 0.000 1.207 1170 C CB 0.806 28.454 27.740 -0.153 0.000 1.479 1170 C HN 0.554 nan 8.230 nan 0.000 0.469 1171 E N 1.238 121.169 120.200 -0.448 0.000 2.283 1171 E HA 0.747 5.165 4.350 0.113 0.000 0.267 1171 E C -0.099 175.894 176.600 -1.012 0.000 1.045 1171 E CA -0.061 55.900 56.400 -0.732 0.000 0.884 1171 E CB 1.765 30.899 29.700 -0.943 0.000 1.106 1171 E HN 1.097 nan 8.360 nan 0.000 0.408 1172 S N -0.573 114.566 115.700 -0.934 0.000 2.578 1172 S HA 0.145 4.684 4.470 0.113 0.000 0.272 1172 S C 0.190 174.710 174.600 -0.133 0.000 1.145 1172 S CA -0.921 57.000 58.200 -0.465 0.000 0.835 1172 S CB 0.281 63.263 63.200 -0.364 0.000 1.104 1172 S HN 0.643 nan 8.310 nan 0.000 0.458 1173 C N 1.383 120.801 119.300 0.198 0.000 2.453 1173 C HA 0.029 4.557 4.460 0.113 0.000 0.277 1173 C C 2.245 177.267 174.990 0.052 0.000 1.262 1173 C CA 1.502 60.628 59.018 0.181 0.000 1.718 1173 C CB -1.507 26.321 27.740 0.146 0.000 2.031 1173 C HN 0.993 nan 8.230 nan 0.000 0.480 1174 Q N -1.825 117.997 119.800 0.036 0.000 1.925 1174 Q HA 0.254 4.662 4.340 0.113 0.000 0.211 1174 Q C 0.298 176.313 176.000 0.026 0.000 0.698 1174 Q CA -0.337 55.476 55.803 0.016 0.000 0.840 1174 Q CB -0.486 28.257 28.738 0.008 0.000 1.218 1174 Q HN 0.367 nan 8.270 nan 0.000 0.432 1175 L N 2.605 123.859 121.223 0.051 0.000 2.483 1175 L HA 0.172 4.580 4.340 0.113 0.000 0.276 1175 L C -0.828 176.068 176.870 0.044 0.000 1.213 1175 L CA 1.152 56.029 54.840 0.062 0.000 0.843 1175 L CB 0.661 42.791 42.059 0.119 0.000 1.107 1175 L HN 0.160 nan 8.230 nan 0.000 0.487 1176 Q N 6.158 125.982 119.800 0.040 0.000 2.263 1176 Q HA 0.453 4.861 4.340 0.113 0.000 0.262 1176 Q C -1.361 174.565 176.000 -0.124 0.000 0.984 1176 Q CA -0.248 55.577 55.803 0.036 0.000 0.813 1176 Q CB 2.175 31.013 28.738 0.168 0.000 1.299 1176 Q HN 0.739 nan 8.270 nan 0.000 0.428 1177 M N 0.641 120.082 119.600 -0.266 0.000 2.591 1177 M HA 0.844 5.392 4.480 0.113 0.000 0.306 1177 M C -0.109 175.625 176.300 -0.944 0.000 1.190 1177 M CA -0.813 54.122 55.300 -0.607 0.000 0.889 1177 M CB 2.852 35.297 32.600 -0.258 0.000 1.728 1177 M HN 0.696 nan 8.290 nan 0.000 0.458 1178 G N 0.691 108.560 108.800 -1.551 0.000 2.704 1178 G HA2 0.570 4.598 3.960 0.113 0.000 0.293 1178 G HA3 0.570 4.598 3.960 0.113 0.000 0.293 1178 G C -2.697 171.853 174.900 -0.584 0.000 1.421 1178 G CA -0.403 44.104 45.100 -0.988 0.000 0.870 1178 G HN 0.698 nan 8.290 nan 0.000 0.492 1179 Y N 0.937 121.161 120.300 -0.126 0.000 2.331 1179 Y HA 0.627 5.243 4.550 0.111 0.000 0.334 1179 Y C -0.487 175.409 175.900 -0.007 0.000 0.960 1179 Y CA -0.615 57.400 58.100 -0.141 0.000 1.130 1179 Y CB 2.154 40.515 38.460 -0.166 0.000 1.164 1179 Y HN 0.509 nan 8.280 nan 0.000 0.458 1180 T N 7.466 122.017 114.554 -0.006 0.000 2.848 1180 T HA 0.473 4.891 4.350 0.113 0.000 0.285 1180 T C -0.703 173.923 174.700 -0.124 0.000 0.995 1180 T CA -0.614 61.401 62.100 -0.142 0.000 0.970 1180 T CB 0.877 69.309 68.868 -0.728 0.000 0.976 1180 T HN 0.566 nan 8.240 nan 0.000 0.441 1181 I N 0.904 121.512 120.570 0.063 0.000 2.389 1181 I HA 0.514 4.752 4.170 0.113 0.000 0.288 1181 I C -0.662 175.445 176.117 -0.017 0.000 0.999 1181 I CA -1.189 60.125 61.300 0.023 0.000 1.129 1181 I CB 1.121 39.159 38.000 0.063 0.000 1.288 1181 I HN 0.255 nan 8.210 nan 0.000 0.444 1182 L N 5.444 126.581 121.223 -0.144 0.000 2.369 1182 L HA 0.241 4.649 4.340 0.113 0.000 0.279 1182 L C 0.822 177.625 176.870 -0.112 0.000 1.108 1182 L CA 0.590 55.319 54.840 -0.185 0.000 0.852 1182 L CB 0.765 42.497 42.059 -0.546 0.000 1.169 1182 L HN 0.798 nan 8.230 nan 0.000 0.452 1183 E N 6.493 126.671 120.200 -0.037 0.000 2.392 1183 E HA 0.126 4.544 4.350 0.113 0.000 0.264 1183 E C -2.221 174.368 176.600 -0.018 0.000 1.024 1183 E CA -1.571 54.822 56.400 -0.013 0.000 0.903 1183 E CB 1.020 30.727 29.700 0.012 0.000 0.963 1183 E HN 0.282 nan 8.360 nan 0.000 0.432 1184 P HA -0.054 nan 4.420 nan 0.000 0.261 1184 P C 0.146 177.451 177.300 0.008 0.000 1.165 1184 P CA 1.519 64.618 63.100 -0.001 0.000 0.759 1184 P CB 0.277 31.980 31.700 0.005 0.000 0.772 1185 G N 1.144 109.952 108.800 0.013 0.000 2.141 1185 G HA2 -0.167 3.861 3.960 0.113 0.000 0.231 1185 G HA3 -0.167 3.861 3.960 0.113 0.000 0.231 1185 G C 0.122 175.046 174.900 0.039 0.000 0.984 1185 G CA -0.060 45.055 45.100 0.025 0.000 0.660 1185 G HN 0.609 nan 8.290 nan 0.000 0.525 1186 S N -1.281 114.440 115.700 0.034 0.000 2.588 1186 S HA 0.868 5.406 4.470 0.113 0.000 0.275 1186 S C 0.335 174.963 174.600 0.047 0.000 1.130 1186 S CA 0.171 58.410 58.200 0.066 0.000 0.855 1186 S CB 2.142 65.378 63.200 0.060 0.000 1.116 1186 S HN 1.706 nan 8.310 nan 0.000 0.472 1187 A N 0.687 123.578 122.820 0.117 0.000 2.455 1187 A HA 0.389 4.777 4.320 0.113 0.000 0.233 1187 A C -1.040 176.651 177.584 0.179 0.000 0.968 1187 A CA -0.469 51.649 52.037 0.135 0.000 1.189 1187 A CB -0.127 18.912 19.000 0.065 0.000 1.175 1187 A HN 0.673 nan 8.150 nan 0.000 0.451 1188 W N -0.259 121.156 121.300 0.191 0.000 2.671 1188 W HA 0.556 5.285 4.660 0.114 0.000 0.360 1188 W C 0.510 177.163 176.519 0.223 0.000 1.128 1188 W CA -0.618 56.834 57.345 0.179 0.000 1.184 1188 W CB 1.150 30.662 29.460 0.088 0.000 1.415 1188 W HN 0.149 nan 8.180 nan 0.000 0.604 1189 N N 0.220 119.259 118.700 0.564 0.000 2.238 1189 N HA 0.046 4.854 4.740 0.113 0.000 0.235 1189 N C -0.031 175.635 175.510 0.260 0.000 1.209 1189 N CA 0.072 53.350 53.050 0.380 0.000 0.879 1189 N CB 0.867 39.508 38.487 0.256 0.000 1.136 1189 N HN 0.238 nan 8.380 nan 0.000 0.517 1201 E N 2.308 122.466 120.200 -0.070 0.000 2.336 1201 E HA 0.946 5.364 4.350 0.113 0.000 0.267 1201 E C -0.919 175.652 176.600 -0.048 0.000 0.906 1201 E CA -1.041 55.316 56.400 -0.072 0.000 0.781 1201 E CB 2.490 32.095 29.700 -0.158 0.000 1.261 1201 E HN 0.679 nan 8.360 nan 0.000 0.436 1202 A N 1.792 124.566 122.820 -0.076 0.000 2.381 1202 A HA 0.590 4.978 4.320 0.113 0.000 0.299 1202 A C -1.821 175.713 177.584 -0.083 0.000 1.049 1202 A CA -0.538 51.380 52.037 -0.200 0.000 0.715 1202 A CB 0.539 19.129 19.000 -0.683 0.000 1.222 1202 A HN 0.478 nan 8.150 nan 0.000 0.428 1203 Y N 0.488 120.647 120.300 -0.237 0.000 2.446 1203 Y HA 0.629 5.248 4.550 0.114 0.000 0.338 1203 Y C 0.123 175.869 175.900 -0.257 0.000 1.055 1203 Y CA -1.004 56.956 58.100 -0.233 0.000 1.101 1203 Y CB 2.259 40.499 38.460 -0.367 0.000 1.221 1203 Y HN 0.542 nan 8.280 nan 0.000 0.460 1204 V N 4.637 124.442 119.914 -0.181 0.000 2.524 1204 V HA 0.486 4.674 4.120 0.113 0.000 0.297 1204 V C -1.832 174.212 176.094 -0.082 0.000 1.035 1204 V CA -0.768 61.439 62.300 -0.155 0.000 0.867 1204 V CB 0.663 32.150 31.823 -0.559 0.000 1.004 1204 V HN 0.656 nan 8.190 nan 0.000 0.426 1205 Y N 7.657 128.023 120.300 0.110 0.000 2.334 1205 Y HA 0.790 5.408 4.550 0.113 0.000 0.328 1205 Y C 0.144 176.137 175.900 0.156 0.000 1.130 1205 Y CA -0.302 57.839 58.100 0.068 0.000 1.163 1205 Y CB 1.613 40.032 38.460 -0.068 0.000 1.207 1205 Y HN 0.765 nan 8.280 nan 0.000 0.471 1206 F N -1.938 118.131 119.950 0.199 0.000 2.985 1206 F HA 0.543 5.141 4.527 0.119 0.000 0.322 1206 F C -0.837 175.027 175.800 0.108 0.000 1.187 1206 F CA -1.821 56.238 58.000 0.099 0.000 0.910 1206 F CB 0.711 39.700 39.000 -0.019 0.000 1.411 1206 F HN 0.256 nan 8.300 nan 0.000 0.492 1207 D N 1.376 121.956 120.400 0.300 0.000 2.697 1207 D HA -0.139 4.569 4.640 0.113 0.000 0.238 1207 D C -0.821 175.538 176.300 0.098 0.000 1.152 1207 D CA 1.505 55.613 54.000 0.181 0.000 0.666 1207 D CB -0.701 40.211 40.800 0.186 0.000 1.037 1207 D HN 0.780 nan 8.370 nan 0.000 0.423 1208 M N -2.218 117.447 119.600 0.107 0.000 2.501 1208 M HA 0.541 5.089 4.480 0.113 0.000 0.293 1208 M C -0.062 176.279 176.300 0.069 0.000 1.192 1208 M CA -1.051 54.308 55.300 0.098 0.000 0.886 1208 M CB 2.377 35.050 32.600 0.120 0.000 1.710 1208 M HN -0.351 nan 8.290 nan 0.000 0.457 1209 E N 1.982 122.216 120.200 0.057 0.000 2.459 1209 E HA -0.095 4.323 4.350 0.113 0.000 0.264 1209 E C 0.481 177.100 176.600 0.032 0.000 1.055 1209 E CA 0.458 56.881 56.400 0.040 0.000 0.957 1209 E CB 0.666 30.386 29.700 0.033 0.000 0.952 1209 E HN 0.927 nan 8.360 nan 0.000 0.448 1210 E N 1.313 121.529 120.200 0.025 0.000 2.160 1210 E HA -0.228 4.190 4.350 0.113 0.000 0.195 1210 E C 0.257 176.863 176.600 0.010 0.000 0.991 1210 E CA 1.269 57.681 56.400 0.019 0.000 0.810 1210 E CB 0.284 29.993 29.700 0.016 0.000 0.742 1210 E HN 0.321 nan 8.360 nan 0.000 0.466 1211 D N 0.163 120.569 120.400 0.010 0.000 2.360 1211 D HA -0.020 4.688 4.640 0.113 0.000 0.210 1211 D C 0.437 176.737 176.300 0.001 0.000 1.047 1211 D CA 0.525 54.527 54.000 0.004 0.000 0.854 1211 D CB 0.284 41.089 40.800 0.007 0.000 0.936 1211 D HN 0.213 nan 8.370 nan 0.000 0.514 1212 T N -0.087 114.471 114.554 0.007 0.000 2.913 1212 T HA 0.474 4.892 4.350 0.113 0.000 0.297 1212 T C 0.340 175.019 174.700 -0.036 0.000 1.029 1212 T CA -0.731 61.372 62.100 0.005 0.000 1.104 1212 T CB 1.401 70.290 68.868 0.034 0.000 0.964 1212 T HN 0.100 nan 8.240 nan 0.000 0.532 1213 R N 1.475 121.936 120.500 -0.066 0.000 2.740 1213 R HA 0.696 5.104 4.340 0.113 0.000 0.273 1213 R C -1.247 174.912 176.300 -0.234 0.000 0.998 1213 R CA -1.208 54.790 56.100 -0.170 0.000 0.900 1213 R CB 1.100 31.283 30.300 -0.196 0.000 1.223 1213 R HN 0.715 nan 8.270 nan 0.000 0.466 1214 I N -1.802 118.515 120.570 -0.422 0.000 2.493 1214 I HA 0.511 4.749 4.170 0.113 0.000 0.298 1214 I C -1.100 174.725 176.117 -0.487 0.000 0.998 1214 I CA -0.918 60.075 61.300 -0.511 0.000 1.137 1214 I CB 1.132 38.515 38.000 -1.028 0.000 1.310 1214 I HN 0.484 nan 8.210 nan 0.000 0.445 1215 F N 4.823 124.501 119.950 -0.453 0.000 2.329 1215 F HA 0.312 4.908 4.527 0.114 0.000 0.362 1215 F C 0.514 176.131 175.800 -0.306 0.000 1.113 1215 F CA -0.255 57.512 58.000 -0.388 0.000 1.212 1215 F CB -0.146 38.555 39.000 -0.498 0.000 1.509 1215 F HN 0.565 nan 8.300 nan 0.000 0.546 1216 H N 5.381 124.317 119.070 -0.223 0.000 3.017 1216 H HA 0.168 4.792 4.556 0.114 0.000 0.276 1216 H C -0.045 175.260 175.328 -0.038 0.000 1.062 1216 H CA -0.369 55.577 56.048 -0.171 0.000 1.486 1216 H CB 0.657 30.313 29.762 -0.177 0.000 1.507 1216 H HN 0.285 nan 8.280 nan 0.000 0.508 1217 M N 6.410 125.816 119.600 -0.323 0.000 2.242 1217 M HA 0.194 4.742 4.480 0.113 0.000 0.344 1217 M C 0.390 176.535 176.300 -0.258 0.000 1.140 1217 M CA 0.128 55.334 55.300 -0.157 0.000 1.160 1217 M CB 0.603 33.162 32.600 -0.068 0.000 1.491 1217 M HN 0.727 nan 8.290 nan 0.000 0.459 1218 M N 0.040 119.574 119.600 -0.110 0.000 2.880 1218 M HA 0.860 5.408 4.480 0.113 0.000 0.269 1218 M C -0.342 175.915 176.300 -0.072 0.000 1.248 1218 M CA -0.285 54.939 55.300 -0.127 0.000 0.821 1218 M CB 2.235 34.742 32.600 -0.155 0.000 1.650 1218 M HN 0.846 nan 8.290 nan 0.000 0.479 1219 G N 1.179 109.942 108.800 -0.061 0.000 2.603 1219 G HA2 -0.067 3.961 3.960 0.113 0.000 0.686 1219 G HA3 -0.067 3.961 3.960 0.113 0.000 0.686 1219 G C -1.437 173.584 174.900 0.201 0.000 1.286 1219 G CA -0.515 44.681 45.100 0.161 0.000 0.871 1219 G HN 1.045 nan 8.290 nan 0.000 0.568 1220 K N 1.558 122.141 120.400 0.305 0.000 2.485 1220 K HA 0.219 4.607 4.320 0.113 0.000 0.277 1220 K C -0.524 176.123 176.600 0.077 0.000 0.990 1220 K CA -0.531 55.874 56.287 0.196 0.000 0.994 1220 K CB 0.763 33.325 32.500 0.103 0.000 0.906 1220 K HN 0.259 nan 8.250 nan 0.000 0.488 1221 P HA -0.219 nan 4.420 nan 0.000 0.219 1221 P C -0.143 177.158 177.300 0.002 0.000 1.144 1221 P CA 1.448 64.552 63.100 0.007 0.000 0.806 1221 P CB 0.268 31.962 31.700 -0.009 0.000 0.771 1222 D N -0.232 120.171 120.400 0.004 0.000 2.346 1222 D HA 0.007 4.715 4.640 0.113 0.000 0.206 1222 D C 0.565 176.859 176.300 -0.012 0.000 1.001 1222 D CA 0.657 54.653 54.000 -0.007 0.000 0.871 1222 D CB 0.272 41.065 40.800 -0.012 0.000 0.943 1222 D HN 0.409 nan 8.370 nan 0.000 0.518 1223 E N 1.076 121.272 120.200 -0.006 0.000 3.896 1223 E HA 0.092 4.510 4.350 0.113 0.000 0.217 1223 E C -0.217 176.383 176.600 -0.001 0.000 1.150 1223 E CA -0.193 56.196 56.400 -0.019 0.000 1.338 1223 E CB 0.844 30.517 29.700 -0.044 0.000 1.242 1223 E HN 0.030 nan 8.360 nan 0.000 0.435 1224 T N -1.055 113.503 114.554 0.006 0.000 2.918 1224 T HA 0.367 4.785 4.350 0.113 0.000 0.302 1224 T C 0.156 174.860 174.700 0.007 0.000 1.045 1224 T CA -0.317 61.790 62.100 0.012 0.000 1.114 1224 T CB 1.707 70.588 68.868 0.021 0.000 0.965 1224 T HN 0.040 nan 8.240 nan 0.000 0.540 1225 K N 0.595 120.996 120.400 0.001 0.000 2.469 1225 K HA 0.421 4.809 4.320 0.113 0.000 0.268 1225 K C -0.759 175.853 176.600 0.020 0.000 1.027 1225 K CA -1.123 55.145 56.287 -0.031 0.000 0.893 1225 K CB 1.959 34.427 32.500 -0.053 0.000 1.460 1225 K HN 0.986 nan 8.250 nan 0.000 0.449 1226 H N -0.550 118.541 119.070 0.034 0.000 2.946 1226 H HA 0.550 5.174 4.556 0.113 0.000 0.365 1226 H C -1.372 173.972 175.328 0.026 0.000 1.197 1226 H CA -1.013 55.055 56.048 0.034 0.000 1.131 1226 H CB 1.414 31.228 29.762 0.087 0.000 1.849 1226 H HN 0.285 nan 8.280 nan 0.000 0.555 1227 L N 2.127 123.488 121.223 0.230 0.000 2.333 1227 L HA 0.330 4.738 4.340 0.113 0.000 0.280 1227 L C -0.399 176.468 176.870 -0.005 0.000 1.004 1227 L CA -1.313 53.597 54.840 0.117 0.000 0.820 1227 L CB 2.260 44.379 42.059 0.099 0.000 1.247 1227 L HN 0.358 nan 8.230 nan 0.000 0.416 1228 V N 4.570 124.423 119.914 -0.101 0.000 2.385 1228 V HA 0.352 4.540 4.120 0.113 0.000 0.269 1228 V C 0.306 176.226 176.094 -0.289 0.000 1.043 1228 V CA -0.019 62.042 62.300 -0.398 0.000 0.906 1228 V CB 1.008 32.573 31.823 -0.430 0.000 0.995 1228 V HN 0.697 nan 8.190 nan 0.000 0.467 1229 M N 3.392 122.784 119.600 -0.348 0.000 2.508 1229 M HA 0.517 5.065 4.480 0.113 0.000 0.327 1229 M C 0.034 176.198 176.300 -0.227 0.000 1.160 1229 M CA -0.153 54.998 55.300 -0.248 0.000 0.980 1229 M CB 2.223 34.665 32.600 -0.264 0.000 1.693 1229 M HN 0.541 nan 8.290 nan 0.000 0.452 1230 S N 0.765 116.393 115.700 -0.121 0.000 2.738 1230 S HA 0.340 4.878 4.470 0.113 0.000 0.284 1230 S C -0.387 174.203 174.600 -0.016 0.000 1.146 1230 S CA -0.867 57.291 58.200 -0.070 0.000 0.997 1230 S CB 0.838 64.020 63.200 -0.030 0.000 1.081 1230 S HN 0.725 nan 8.310 nan 0.000 0.553 1231 N N 1.040 119.755 118.700 0.025 0.000 2.454 1231 N HA 0.017 4.825 4.740 0.113 0.000 0.254 1231 N C -0.407 175.192 175.510 0.149 0.000 1.228 1231 N CA 0.515 53.619 53.050 0.091 0.000 0.900 1231 N CB -0.153 38.387 38.487 0.088 0.000 1.089 1231 N HN 0.662 nan 8.380 nan 0.000 0.449 1232 E N -0.654 119.691 120.200 0.242 0.000 2.513 1232 E HA -0.296 4.122 4.350 0.113 0.000 0.257 1232 E C -0.940 175.802 176.600 0.236 0.000 1.098 1232 E CA 0.545 57.146 56.400 0.336 0.000 0.752 1232 E CB -0.964 28.964 29.700 0.379 0.000 1.324 1232 E HN 0.673 nan 8.360 nan 0.000 0.403 1233 Q N -0.642 119.268 119.800 0.183 0.000 2.348 1233 Q HA 0.774 5.182 4.340 0.113 0.000 0.271 1233 Q C -0.555 175.538 176.000 0.155 0.000 1.067 1233 Q CA -0.346 55.531 55.803 0.124 0.000 0.839 1233 Q CB 2.303 31.082 28.738 0.069 0.000 1.354 1233 Q HN 0.186 nan 8.270 nan 0.000 0.447 1234 A N 0.664 123.570 122.820 0.143 0.000 2.380 1234 A HA 0.903 5.291 4.320 0.113 0.000 0.315 1234 A C -1.396 176.259 177.584 0.117 0.000 1.101 1234 A CA -0.502 51.630 52.037 0.158 0.000 0.771 1234 A CB 1.651 20.828 19.000 0.295 0.000 1.287 1234 A HN 0.686 nan 8.150 nan 0.000 0.436 1235 A N 1.182 124.010 122.820 0.014 0.000 2.371 1235 A HA 0.712 5.100 4.320 0.113 0.000 0.311 1235 A C -0.713 176.865 177.584 -0.011 0.000 1.068 1235 A CA -0.420 51.588 52.037 -0.048 0.000 0.744 1235 A CB 0.595 19.338 19.000 -0.427 0.000 1.239 1235 A HN 0.714 nan 8.150 nan 0.000 0.435 1236 I N 1.756 122.404 120.570 0.131 0.000 2.342 1236 I HA 0.338 4.576 4.170 0.113 0.000 0.291 1236 I C 0.537 176.750 176.117 0.159 0.000 1.010 1236 I CA -0.095 61.285 61.300 0.133 0.000 1.308 1236 I CB 1.804 39.961 38.000 0.260 0.000 1.400 1236 I HN 0.534 nan 8.210 nan 0.000 0.488 1237 S N 8.677 124.403 115.700 0.044 0.000 2.667 1237 S HA 0.453 4.991 4.470 0.113 0.000 0.304 1237 S C -2.325 172.216 174.600 -0.098 0.000 1.135 1237 S CA -1.639 56.541 58.200 -0.034 0.000 1.125 1237 S CB 0.774 63.939 63.200 -0.058 0.000 0.996 1237 S HN 0.339 nan 8.310 nan 0.000 0.474 1238 P HA 0.149 nan 4.420 nan 0.000 0.270 1238 P C 0.767 177.839 177.300 -0.381 0.000 1.223 1238 P CA -0.178 62.720 63.100 -0.336 0.000 0.785 1238 P CB 0.621 31.970 31.700 -0.585 0.000 0.923 1239 S N 1.345 116.941 115.700 -0.174 0.000 2.378 1239 S HA -0.176 4.362 4.470 0.113 0.000 0.229 1239 S C 1.538 176.140 174.600 0.004 0.000 1.052 1239 S CA 1.801 60.000 58.200 -0.000 0.000 1.084 1239 S CB -1.007 62.259 63.200 0.110 0.000 0.950 1239 S HN 0.733 nan 8.310 nan 0.000 0.440 1240 W N 1.850 123.210 121.300 0.100 0.000 3.096 1240 W HA 0.479 5.208 4.660 0.114 0.000 0.241 1240 W C 0.528 177.064 176.519 0.029 0.000 1.316 1240 W CA 0.006 57.384 57.345 0.054 0.000 1.520 1240 W CB -0.776 28.712 29.460 0.047 0.000 1.128 1240 W HN 0.207 nan 8.180 nan 0.000 0.707 1241 S N 0.706 116.264 115.700 -0.236 0.000 2.664 1241 S HA 0.544 5.082 4.470 0.113 0.000 0.304 1241 S C 0.046 174.582 174.600 -0.106 0.000 1.099 1241 S CA -0.745 57.335 58.200 -0.199 0.000 1.003 1241 S CB 1.224 64.100 63.200 -0.540 0.000 1.092 1241 S HN -0.023 nan 8.310 nan 0.000 0.525 1242 I N 2.469 122.984 120.570 -0.092 0.000 2.779 1242 I HA 0.166 4.404 4.170 0.113 0.000 0.285 1242 I C 1.030 177.139 176.117 -0.014 0.000 1.134 1242 I CA 0.636 61.853 61.300 -0.138 0.000 1.398 1242 I CB 0.386 38.327 38.000 -0.098 0.000 1.404 1242 I HN 0.885 nan 8.210 nan 0.000 0.587 1243 H N 0.989 119.961 119.070 -0.163 0.000 2.893 1243 H HA 0.112 4.737 4.556 0.114 0.000 0.270 1243 H C 0.804 175.898 175.328 -0.390 0.000 1.095 1243 H CA -0.311 55.587 56.048 -0.249 0.000 1.186 1243 H CB 0.721 30.490 29.762 0.012 0.000 1.562 1243 H HN 0.630 nan 8.280 nan 0.000 0.536 1244 S N 0.529 116.137 115.700 -0.153 0.000 2.645 1244 S HA 0.611 5.149 4.470 0.113 0.000 0.266 1244 S C 0.629 175.094 174.600 -0.224 0.000 1.258 1244 S CA -0.146 58.010 58.200 -0.074 0.000 0.990 1244 S CB 2.092 65.368 63.200 0.127 0.000 0.967 1244 S HN 0.323 nan 8.310 nan 0.000 0.556 1245 G N -0.618 108.162 108.800 -0.034 0.000 2.732 1245 G HA2 0.540 4.568 3.960 0.113 0.000 0.296 1245 G HA3 0.540 4.568 3.960 0.113 0.000 0.296 1245 G C -1.510 173.210 174.900 -0.301 0.000 1.448 1245 G CA -0.713 44.276 45.100 -0.185 0.000 0.911 1245 G HN 1.061 nan 8.290 nan 0.000 0.528 1246 V N 0.183 119.745 119.914 -0.587 0.000 2.555 1246 V HA 0.891 5.079 4.120 0.113 0.000 0.302 1246 V C 0.817 176.649 176.094 -0.436 0.000 1.038 1246 V CA -0.340 61.449 62.300 -0.852 0.000 0.887 1246 V CB 1.350 32.366 31.823 -1.345 0.000 0.991 1246 V HN 1.115 nan 8.190 nan 0.000 0.434 1247 G N 1.256 109.923 108.800 -0.222 0.000 2.434 1247 G HA2 0.468 4.496 3.960 0.113 0.000 0.330 1247 G HA3 0.468 4.496 3.960 0.113 0.000 0.330 1247 G C 0.546 175.422 174.900 -0.039 0.000 1.155 1247 G CA -0.112 44.930 45.100 -0.097 0.000 0.917 1247 G HN 0.636 nan 8.290 nan 0.000 0.493 1248 T N -0.371 114.183 114.554 0.001 0.000 3.023 1248 T HA 0.151 4.569 4.350 0.113 0.000 0.266 1248 T C 1.234 175.950 174.700 0.026 0.000 1.093 1248 T CA 1.546 63.651 62.100 0.009 0.000 1.129 1248 T CB -0.085 68.806 68.868 0.038 0.000 0.899 1248 T HN 0.499 nan 8.240 nan 0.000 0.491 1249 S N -1.015 114.730 115.700 0.076 0.000 3.287 1249 S HA 0.354 4.892 4.470 0.113 0.000 0.324 1249 S C -1.410 173.278 174.600 0.148 0.000 1.205 1249 S CA -0.892 57.358 58.200 0.083 0.000 1.020 1249 S CB 0.249 63.487 63.200 0.062 0.000 1.398 1249 S HN 0.398 nan 8.310 nan 0.000 0.679 1250 N N 0.070 118.821 118.700 0.085 0.000 2.467 1250 N HA 0.546 5.354 4.740 0.113 0.000 0.262 1250 N C -1.209 174.371 175.510 0.117 0.000 1.234 1250 N CA 0.102 53.156 53.050 0.007 0.000 0.952 1250 N CB 0.513 38.991 38.487 -0.015 0.000 1.158 1250 N HN 0.581 nan 8.380 nan 0.000 0.463 1251 Y N -3.054 117.277 120.300 0.052 0.000 2.774 1251 Y HA 0.495 5.113 4.550 0.112 0.000 0.346 1251 Y C -1.619 174.297 175.900 0.027 0.000 1.222 1251 Y CA -1.209 56.911 58.100 0.035 0.000 1.088 1251 Y CB 0.520 39.029 38.460 0.082 0.000 1.354 1251 Y HN 0.335 nan 8.280 nan 0.000 0.455 1252 S N 1.162 116.868 115.700 0.011 0.000 2.677 1252 S HA 0.908 5.446 4.470 0.113 0.000 0.304 1252 S C -1.523 172.851 174.600 -0.377 0.000 1.108 1252 S CA -0.588 57.439 58.200 -0.287 0.000 0.944 1252 S CB 2.016 64.854 63.200 -0.604 0.000 1.127 1252 S HN 1.084 nan 8.310 nan 0.000 0.511 1253 F N -0.845 118.774 119.950 -0.551 0.000 2.688 1253 F HA 0.638 5.233 4.527 0.113 0.000 0.308 1253 F C -2.059 173.594 175.800 -0.245 0.000 1.117 1253 F CA -1.195 56.529 58.000 -0.461 0.000 0.976 1253 F CB 0.670 39.421 39.000 -0.416 0.000 1.291 1253 F HN 0.276 nan 8.300 nan 0.000 0.439 1254 I N 3.966 124.491 120.570 -0.075 0.000 2.339 1254 I HA 0.246 4.484 4.170 0.113 0.000 0.290 1254 I C -0.897 175.113 176.117 -0.180 0.000 0.994 1254 I CA -0.782 60.360 61.300 -0.263 0.000 1.191 1254 I CB 1.158 38.948 38.000 -0.350 0.000 1.343 1254 I HN 0.854 nan 8.210 nan 0.000 0.458 1255 W N 5.355 126.539 121.300 -0.193 0.000 2.529 1255 W HA 0.856 5.585 4.660 0.116 0.000 0.321 1255 W C -1.101 175.309 176.519 -0.182 0.000 1.047 1255 W CA -1.436 55.683 57.345 -0.378 0.000 1.216 1255 W CB 1.298 30.448 29.460 -0.516 0.000 1.357 1255 W HN 0.534 nan 8.180 nan 0.000 0.489 1256 A N 6.885 129.645 122.820 -0.101 0.000 2.371 1256 A HA 0.907 5.295 4.320 0.113 0.000 0.311 1256 A C -0.607 176.994 177.584 0.029 0.000 1.068 1256 A CA -0.983 51.004 52.037 -0.083 0.000 0.744 1256 A CB 1.602 20.558 19.000 -0.072 0.000 1.239 1256 A HN 0.801 nan 8.150 nan 0.000 0.435 1257 M N 0.795 120.451 119.600 0.094 0.000 2.664 1257 M HA 0.860 5.408 4.480 0.113 0.000 0.279 1257 M C -0.634 175.713 176.300 0.079 0.000 1.275 1257 M CA -0.755 54.607 55.300 0.103 0.000 0.829 1257 M CB 1.908 34.622 32.600 0.190 0.000 1.727 1257 M HN 1.311 nan 8.290 nan 0.000 0.459 1258 C N -1.409 117.929 119.300 0.064 0.000 3.231 1258 C HA 0.995 5.523 4.460 0.113 0.000 0.343 1258 C C 0.218 175.239 174.990 0.052 0.000 1.349 1258 C CA 0.429 59.477 59.018 0.050 0.000 1.209 1258 C CB 0.938 28.694 27.740 0.026 0.000 1.475 1258 C HN 1.618 nan 8.230 nan 0.000 0.460 1259 G N 0.484 109.312 108.800 0.047 0.000 2.313 1259 G HA2 0.268 4.296 3.960 0.113 0.000 0.098 1259 G HA3 0.268 4.296 3.960 0.113 0.000 0.098 1259 G C -0.671 174.262 174.900 0.054 0.000 1.736 1259 G CA 0.330 45.463 45.100 0.055 0.000 1.073 1259 G HN 0.955 nan 8.290 nan 0.000 0.293 1260 E N 0.000 120.233 120.200 0.054 0.000 2.725 1260 E HA 0.000 4.418 4.350 0.113 0.000 0.291 1260 E CA 0.000 56.430 56.400 0.050 0.000 0.976 1260 E CB 0.000 29.731 29.700 0.052 0.000 0.812 1260 E HN 0.000 nan 8.360 nan 0.000 0.440