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 1rxs_1_K DATA FIRST_RESID 1004 DATA SEQUENCE SDVFHLGLTK NDLQGATLAI VPGDPDRVEK IAALMDKPVK LASHREFTTW DATA SEQUENCE RAELDGKPVI VCSTGIGGPS TSIAVEELAQ LGIRTFLRIG TTGAIQPHIN DATA SEQUENCE VGDVLVTTAS VRLDGASLHF APLEFPAVAD FECTTALVEA AKSIGATTHV DATA SEQUENCE GVTASSDTFY PGQERYDTYS GRVVRHFKGS MEEWQAMGVM NYEMESATLL DATA SEQUENCE TMCASQGLRA GMVAGVIVNR TQQEIPXXXX MKQTESHAVK IVVEAARRLL 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 1004 S HA 0.000 nan 4.470 nan 0.000 0.327 1004 S C 0.000 174.597 174.600 -0.006 0.000 1.055 1004 S CA 0.000 58.189 58.200 -0.018 0.000 1.107 1004 S CB 0.000 63.168 63.200 -0.053 0.000 0.593 1005 D N 1.655 122.056 120.400 0.002 0.000 2.348 1005 D HA 0.149 4.789 4.640 0.000 0.000 0.211 1005 D C 0.948 177.264 176.300 0.026 0.000 0.998 1005 D CA 1.268 55.276 54.000 0.013 0.000 0.873 1005 D CB 0.489 41.297 40.800 0.014 0.000 0.925 1005 D HN 0.583 nan 8.370 nan 0.000 0.524 1006 V N -2.345 117.581 119.914 0.020 0.000 2.914 1006 V HA 0.387 4.507 4.120 0.000 0.000 0.314 1006 V C 0.683 176.799 176.094 0.037 0.000 1.084 1006 V CA -1.031 61.295 62.300 0.043 0.000 0.963 1006 V CB 1.806 33.647 31.823 0.030 0.000 1.025 1006 V HN -0.158 nan 8.190 nan 0.000 0.432 1007 F N 1.356 121.248 119.950 -0.095 0.000 2.259 1007 F HA 0.112 4.639 4.527 -0.000 0.000 0.298 1007 F C 1.798 177.393 175.800 -0.343 0.000 1.088 1007 F CA 2.213 60.078 58.000 -0.225 0.000 1.358 1007 F CB -0.058 38.774 39.000 -0.280 0.000 1.040 1007 F HN 0.832 nan 8.300 nan 0.000 0.505 1008 H N -1.282 117.662 119.070 -0.209 0.000 2.460 1008 H HA 0.234 4.790 4.556 0.000 0.000 0.297 1008 H C 2.085 177.282 175.328 -0.218 0.000 1.023 1008 H CA 0.939 56.818 56.048 -0.283 0.000 1.321 1008 H CB -0.158 29.468 29.762 -0.227 0.000 1.455 1008 H HN 0.106 nan 8.280 nan 0.000 0.539 1009 L N 0.032 121.199 121.223 -0.094 0.000 2.291 1009 L HA 0.082 4.422 4.340 0.000 0.000 0.214 1009 L C 0.933 177.864 176.870 0.102 0.000 1.120 1009 L CA 0.666 55.501 54.840 -0.009 0.000 0.799 1009 L CB -0.471 41.559 42.059 -0.049 0.000 0.925 1009 L HN 0.529 nan 8.230 nan 0.000 0.446 1010 G N 1.522 110.281 108.800 -0.069 0.000 2.350 1010 G HA2 -0.269 3.691 3.960 0.000 0.000 0.298 1010 G HA3 -0.269 3.691 3.960 0.000 0.000 0.298 1010 G C -0.277 174.652 174.900 0.047 0.000 1.037 1010 G CA 0.165 45.210 45.100 -0.091 0.000 1.074 1010 G HN 0.261 nan 8.290 nan 0.000 0.511 1011 L N -0.478 120.756 121.223 0.018 0.000 2.309 1011 L HA 0.894 5.234 4.340 0.000 0.000 0.261 1011 L C 0.636 177.512 176.870 0.010 0.000 1.021 1011 L CA -0.635 54.219 54.840 0.024 0.000 0.823 1011 L CB 2.532 44.609 42.059 0.030 0.000 1.366 1011 L HN 0.407 nan 8.230 nan 0.000 0.423 1012 T N -3.301 111.258 114.554 0.008 0.000 2.924 1012 T HA 0.318 4.668 4.350 0.000 0.000 0.291 1012 T C 0.500 175.204 174.700 0.006 0.000 1.045 1012 T CA -0.795 61.308 62.100 0.006 0.000 1.015 1012 T CB 2.198 71.067 68.868 0.002 0.000 1.103 1012 T HN 0.612 nan 8.240 nan 0.000 0.496 1013 K N 1.022 121.426 120.400 0.007 0.000 2.113 1013 K HA -0.174 4.146 4.320 0.000 0.000 0.208 1013 K C 2.132 178.733 176.600 0.002 0.000 1.047 1013 K CA 1.655 57.946 56.287 0.006 0.000 0.928 1013 K CB -0.252 32.252 32.500 0.007 0.000 0.716 1013 K HN 0.622 nan 8.250 nan 0.000 0.446 1014 N N 0.756 119.457 118.700 0.000 0.000 2.149 1014 N HA -0.172 4.568 4.740 0.000 0.000 0.188 1014 N C 0.996 176.503 175.510 -0.005 0.000 1.019 1014 N CA 1.520 54.569 53.050 -0.002 0.000 0.857 1014 N CB -0.175 38.310 38.487 -0.004 0.000 0.997 1014 N HN 0.299 nan 8.380 nan 0.000 0.426 1015 D N 0.610 121.007 120.400 -0.005 0.000 2.221 1015 D HA -0.123 4.517 4.640 0.000 0.000 0.204 1015 D C 1.770 178.066 176.300 -0.006 0.000 0.982 1015 D CA 0.569 54.563 54.000 -0.009 0.000 0.857 1015 D CB 0.006 40.801 40.800 -0.008 0.000 0.934 1015 D HN 0.220 nan 8.370 nan 0.000 0.475 1016 L N 0.501 121.723 121.223 -0.002 0.000 2.418 1016 L HA 0.012 4.352 4.340 0.000 0.000 0.218 1016 L C 0.686 177.554 176.870 -0.004 0.000 1.125 1016 L CA 0.572 55.412 54.840 -0.001 0.000 0.835 1016 L CB -0.284 41.773 42.059 -0.003 0.000 0.953 1016 L HN 0.018 nan 8.230 nan 0.000 0.454 1017 Q N -0.325 119.473 119.800 -0.005 0.000 2.434 1017 Q HA -0.286 4.054 4.340 0.000 0.000 0.299 1017 Q C 1.101 177.097 176.000 -0.007 0.000 1.286 1017 Q CA 0.484 56.284 55.803 -0.005 0.000 0.872 1017 Q CB -2.518 26.218 28.738 -0.004 0.000 1.193 1017 Q HN 0.606 nan 8.270 nan 0.000 0.466 1018 G N -1.608 107.187 108.800 -0.008 0.000 2.159 1018 G HA2 -0.252 3.708 3.960 0.000 0.000 0.256 1018 G HA3 -0.252 3.708 3.960 0.000 0.000 0.256 1018 G C 0.350 175.239 174.900 -0.018 0.000 0.977 1018 G CA 0.303 45.396 45.100 -0.011 0.000 0.652 1018 G HN 1.252 nan 8.290 nan 0.000 0.531 1019 A N 0.065 122.872 122.820 -0.021 0.000 2.531 1019 A HA 0.598 4.918 4.320 0.000 0.000 0.236 1019 A C 1.473 179.025 177.584 -0.054 0.000 1.062 1019 A CA 1.849 53.865 52.037 -0.034 0.000 0.760 1019 A CB 0.243 19.224 19.000 -0.030 0.000 0.995 1019 A HN 1.703 nan 8.150 nan 0.000 0.501 1020 T N -0.191 114.318 114.554 -0.074 0.000 3.087 1020 T HA 0.392 4.742 4.350 0.000 0.000 0.283 1020 T C 0.035 174.631 174.700 -0.173 0.000 0.956 1020 T CA 0.063 62.100 62.100 -0.104 0.000 0.894 1020 T CB -0.518 68.309 68.868 -0.069 0.000 1.160 1020 T HN 0.582 nan 8.240 nan 0.000 0.532 1021 L N 1.680 122.807 121.223 -0.160 0.000 2.365 1021 L HA 0.892 5.232 4.340 0.000 0.000 0.273 1021 L C -1.408 175.342 176.870 -0.201 0.000 1.000 1021 L CA -0.990 53.730 54.840 -0.201 0.000 0.819 1021 L CB 1.860 43.848 42.059 -0.117 0.000 1.284 1021 L HN 0.223 nan 8.230 nan 0.000 0.418 1022 A N 5.672 128.326 122.820 -0.277 0.000 2.356 1022 A HA 0.679 4.999 4.320 0.000 0.000 0.310 1022 A C -0.954 176.604 177.584 -0.044 0.000 1.075 1022 A CA -0.557 51.390 52.037 -0.150 0.000 0.746 1022 A CB 1.066 19.966 19.000 -0.167 0.000 1.221 1022 A HN 0.674 nan 8.150 nan 0.000 0.443 1023 I N 2.642 123.218 120.570 0.010 0.000 2.371 1023 I HA 0.343 4.513 4.170 0.000 0.000 0.290 1023 I C -0.108 176.057 176.117 0.080 0.000 1.028 1023 I CA -0.548 60.777 61.300 0.041 0.000 1.345 1023 I CB 1.597 39.609 38.000 0.021 0.000 1.407 1023 I HN 0.454 nan 8.210 nan 0.000 0.501 1024 V N 5.802 125.779 119.914 0.106 0.000 2.289 1024 V HA 0.495 4.615 4.120 0.000 0.000 0.272 1024 V C -2.476 173.668 176.094 0.082 0.000 1.026 1024 V CA -1.899 60.475 62.300 0.123 0.000 0.807 1024 V CB 0.386 32.318 31.823 0.182 0.000 1.044 1024 V HN 0.473 nan 8.190 nan 0.000 0.443 1025 P HA 0.308 nan 4.420 nan 0.000 0.276 1025 P C 0.949 178.273 177.300 0.041 0.000 1.261 1025 P CA 0.237 63.360 63.100 0.039 0.000 0.800 1025 P CB 1.780 33.492 31.700 0.020 0.000 1.066 1026 G N -0.469 108.344 108.800 0.022 0.000 2.453 1026 G HA2 -0.058 3.902 3.960 0.000 0.000 0.215 1026 G HA3 -0.058 3.902 3.960 0.000 0.000 0.215 1026 G C 0.221 175.118 174.900 -0.006 0.000 1.147 1026 G CA 0.424 45.531 45.100 0.012 0.000 0.802 1026 G HN 0.523 nan 8.290 nan 0.000 0.535 1027 D N 0.094 120.489 120.400 -0.009 0.000 2.280 1027 D HA 0.298 4.938 4.640 0.000 0.000 0.236 1027 D C -1.277 175.015 176.300 -0.014 0.000 1.082 1027 D CA -2.572 51.414 54.000 -0.023 0.000 0.834 1027 D CB 2.249 43.032 40.800 -0.028 0.000 1.100 1027 D HN -0.072 nan 8.370 nan 0.000 0.486 1028 P HA -0.135 nan 4.420 nan 0.000 0.217 1028 P C 0.541 177.847 177.300 0.010 0.000 1.148 1028 P CA 0.959 64.065 63.100 0.011 0.000 0.828 1028 P CB 0.416 32.114 31.700 -0.003 0.000 0.783 1029 D N -1.042 119.350 120.400 -0.013 0.000 2.312 1029 D HA -0.093 4.547 4.640 0.000 0.000 0.211 1029 D C 1.968 178.237 176.300 -0.052 0.000 0.964 1029 D CA 0.586 54.572 54.000 -0.024 0.000 0.877 1029 D CB -0.185 40.599 40.800 -0.025 0.000 0.924 1029 D HN 0.193 nan 8.370 nan 0.000 0.515 1030 R N 0.682 121.151 120.500 -0.051 0.000 2.276 1030 R HA 0.027 4.367 4.340 0.000 0.000 0.196 1030 R C 1.960 178.196 176.300 -0.107 0.000 0.961 1030 R CA 0.055 56.113 56.100 -0.069 0.000 1.024 1030 R CB 0.268 30.542 30.300 -0.043 0.000 0.940 1030 R HN 0.010 nan 8.270 nan 0.000 0.480 1031 V N 1.024 120.877 119.914 -0.102 0.000 2.261 1031 V HA -0.256 3.864 4.120 0.000 0.000 0.246 1031 V C 2.332 178.190 176.094 -0.395 0.000 1.047 1031 V CA 2.143 64.362 62.300 -0.136 0.000 1.015 1031 V CB -0.453 31.370 31.823 0.001 0.000 0.642 1031 V HN 0.421 nan 8.190 nan 0.000 0.446 1032 E N 0.260 120.092 120.200 -0.613 0.000 2.110 1032 E HA -0.288 4.062 4.350 0.000 0.000 0.193 1032 E C 2.208 178.423 176.600 -0.642 0.000 0.988 1032 E CA 1.520 57.256 56.400 -1.108 0.000 0.804 1032 E CB -0.057 29.113 29.700 -0.883 0.000 0.745 1032 E HN 0.579 nan 8.360 nan 0.000 0.458 1033 K N 0.224 120.410 120.400 -0.356 0.000 2.063 1033 K HA -0.134 4.186 4.320 0.000 0.000 0.208 1033 K C 2.132 178.616 176.600 -0.193 0.000 1.048 1033 K CA 1.658 57.810 56.287 -0.225 0.000 0.928 1033 K CB -0.118 32.298 32.500 -0.141 0.000 0.713 1033 K HN 0.219 nan 8.250 nan 0.000 0.442 1034 I N 0.562 121.022 120.570 -0.184 0.000 2.202 1034 I HA -0.251 3.919 4.170 0.000 0.000 0.242 1034 I C 2.426 178.463 176.117 -0.133 0.000 1.091 1034 I CA 1.070 62.295 61.300 -0.125 0.000 1.368 1034 I CB -0.366 37.582 38.000 -0.086 0.000 1.058 1034 I HN 0.149 nan 8.210 nan 0.000 0.410 1035 A N 0.814 123.514 122.820 -0.201 0.000 1.940 1035 A HA -0.212 4.108 4.320 0.000 0.000 0.219 1035 A C 2.466 179.977 177.584 -0.122 0.000 1.176 1035 A CA 1.930 53.883 52.037 -0.141 0.000 0.631 1035 A CB -0.870 18.017 19.000 -0.187 0.000 0.814 1035 A HN 0.453 nan 8.150 nan 0.000 0.446 1036 A N -1.162 121.536 122.820 -0.204 0.000 2.125 1036 A HA 0.095 4.415 4.320 0.000 0.000 0.219 1036 A C 1.647 179.189 177.584 -0.070 0.000 1.156 1036 A CA 1.225 53.183 52.037 -0.133 0.000 0.671 1036 A CB -0.330 18.569 19.000 -0.168 0.000 0.794 1036 A HN 0.367 nan 8.150 nan 0.000 0.459 1037 L N -1.078 120.104 121.223 -0.068 0.000 2.610 1037 L HA 0.226 4.566 4.340 0.000 0.000 0.232 1037 L C 0.990 177.845 176.870 -0.026 0.000 1.149 1037 L CA 0.913 55.727 54.840 -0.043 0.000 0.872 1037 L CB -0.982 41.051 42.059 -0.043 0.000 0.992 1037 L HN 0.420 nan 8.230 nan 0.000 0.447 1038 M N -1.884 117.705 119.600 -0.018 0.000 2.861 1038 M HA 0.313 4.793 4.480 0.000 0.000 0.294 1038 M C -0.488 175.820 176.300 0.013 0.000 1.185 1038 M CA -0.907 54.393 55.300 -0.001 0.000 0.809 1038 M CB 1.233 33.836 32.600 0.005 0.000 1.722 1038 M HN -0.196 nan 8.290 nan 0.000 0.496 1039 D N 1.034 121.445 120.400 0.019 0.000 2.264 1039 D HA 0.200 4.840 4.640 0.000 0.000 0.249 1039 D C -0.514 175.813 176.300 0.045 0.000 1.070 1039 D CA -0.097 53.919 54.000 0.026 0.000 0.912 1039 D CB 0.830 41.641 40.800 0.018 0.000 1.193 1039 D HN 0.459 nan 8.370 nan 0.000 0.427 1040 K N -0.421 120.009 120.400 0.050 0.000 3.278 1040 K HA -0.133 4.187 4.320 0.000 0.000 0.270 1040 K C -2.350 174.312 176.600 0.104 0.000 0.955 1040 K CA 0.083 56.408 56.287 0.063 0.000 0.723 1040 K CB -1.356 31.168 32.500 0.041 0.000 1.382 1040 K HN 0.366 nan 8.250 nan 0.000 0.461 1041 P HA 0.151 nan 4.420 nan 0.000 0.276 1041 P C -0.400 177.119 177.300 0.366 0.000 1.235 1041 P CA -0.113 63.175 63.100 0.313 0.000 0.772 1041 P CB 1.328 33.213 31.700 0.309 0.000 0.871 1042 V N 3.849 123.921 119.914 0.263 0.000 2.668 1042 V HA 0.245 4.365 4.120 0.000 0.000 0.304 1042 V C 0.341 176.029 176.094 -0.677 0.000 1.071 1042 V CA -0.950 61.249 62.300 -0.167 0.000 0.894 1042 V CB 2.030 33.793 31.823 -0.100 0.000 1.008 1042 V HN 0.491 nan 8.190 nan 0.000 0.425 1043 K N 3.664 123.155 120.400 -1.515 0.000 2.416 1043 K HA 0.331 4.651 4.320 0.000 0.000 0.283 1043 K C 0.331 176.531 176.600 -0.666 0.000 1.037 1043 K CA 0.022 55.325 56.287 -1.639 0.000 0.995 1043 K CB 0.637 32.278 32.500 -1.431 0.000 0.938 1043 K HN 0.664 nan 8.250 nan 0.000 0.475 1044 L N 2.712 123.669 121.223 -0.443 0.000 2.262 1044 L HA 0.322 4.662 4.340 0.000 0.000 0.197 1044 L C 0.470 177.252 176.870 -0.147 0.000 1.073 1044 L CA 0.280 54.998 54.840 -0.204 0.000 0.800 1044 L CB 0.270 42.274 42.059 -0.092 0.000 0.987 1044 L HN 0.802 nan 8.230 nan 0.000 0.470 1045 A N -1.235 121.508 122.820 -0.128 0.000 2.601 1045 A HA 0.608 4.928 4.320 0.000 0.000 0.291 1045 A C -1.174 176.343 177.584 -0.111 0.000 1.075 1045 A CA -0.278 51.704 52.037 -0.092 0.000 0.671 1045 A CB 1.734 20.772 19.000 0.064 0.000 1.277 1045 A HN -0.137 nan 8.150 nan 0.000 0.417 1046 S N 0.723 116.237 115.700 -0.310 0.000 2.680 1046 S HA 0.625 5.095 4.470 0.000 0.000 0.262 1046 S C -1.737 172.565 174.600 -0.497 0.000 1.138 1046 S CA -0.470 57.587 58.200 -0.238 0.000 1.072 1046 S CB 0.235 63.346 63.200 -0.147 0.000 1.097 1046 S HN 0.734 nan 8.310 nan 0.000 0.468 1047 H N 3.315 122.448 119.070 0.105 0.000 2.856 1047 H HA 0.520 5.076 4.556 -0.000 0.000 0.355 1047 H C 0.538 175.938 175.328 0.119 0.000 1.079 1047 H CA -0.525 55.583 56.048 0.099 0.000 1.240 1047 H CB 1.576 31.399 29.762 0.101 0.000 1.701 1047 H HN 0.741 nan 8.280 nan 0.000 0.527 1048 R N 0.498 121.082 120.500 0.140 0.000 3.750 1048 R HA -0.241 4.099 4.340 0.000 0.000 0.495 1048 R C 1.162 177.374 176.300 -0.145 0.000 0.241 1048 R CA 1.965 58.062 56.100 -0.005 0.000 1.551 1048 R CB -0.719 29.585 30.300 0.008 0.000 0.956 1048 R HN 0.774 nan 8.270 nan 0.000 0.584 1049 E N 1.854 121.789 120.200 -0.441 0.000 2.476 1049 E HA 0.011 4.361 4.350 0.000 0.000 0.191 1049 E C -0.166 176.174 176.600 -0.432 0.000 1.064 1049 E CA 0.596 56.725 56.400 -0.450 0.000 0.866 1049 E CB 0.112 29.503 29.700 -0.515 0.000 0.952 1049 E HN 0.354 nan 8.360 nan 0.000 0.492 1050 F N 1.716 121.702 119.950 0.061 0.000 2.335 1050 F HA 0.312 4.839 4.527 -0.000 0.000 0.365 1050 F C 0.291 176.137 175.800 0.077 0.000 1.122 1050 F CA -0.625 57.420 58.000 0.076 0.000 1.151 1050 F CB 1.470 40.528 39.000 0.098 0.000 1.282 1050 F HN -0.326 nan 8.300 nan 0.000 0.513 1051 T N 2.095 116.778 114.554 0.215 0.000 2.771 1051 T HA 0.454 4.804 4.350 0.000 0.000 0.281 1051 T C -0.153 174.692 174.700 0.242 0.000 0.982 1051 T CA -0.523 61.693 62.100 0.193 0.000 0.978 1051 T CB 1.219 70.192 68.868 0.175 0.000 0.930 1051 T HN 0.427 nan 8.240 nan 0.000 0.447 1052 T N 3.497 118.180 114.554 0.215 0.000 2.812 1052 T HA 0.477 4.827 4.350 0.000 0.000 0.282 1052 T C -1.109 173.719 174.700 0.212 0.000 0.990 1052 T CA -0.620 61.606 62.100 0.210 0.000 0.960 1052 T CB 0.689 69.636 68.868 0.131 0.000 0.948 1052 T HN 0.445 nan 8.240 nan 0.000 0.438 1053 W N 1.894 123.210 121.300 0.026 0.000 2.706 1053 W HA 0.656 5.316 4.660 -0.000 0.000 0.346 1053 W C 0.307 176.832 176.519 0.010 0.000 1.071 1053 W CA -1.096 56.258 57.345 0.014 0.000 1.206 1053 W CB 1.207 30.673 29.460 0.009 0.000 1.413 1053 W HN 0.374 nan 8.180 nan 0.000 0.542 1054 R N 1.631 122.246 120.500 0.192 0.000 2.532 1054 R HA 0.862 5.202 4.340 0.000 0.000 0.295 1054 R C -0.575 175.819 176.300 0.158 0.000 0.968 1054 R CA -0.284 55.891 56.100 0.125 0.000 0.916 1054 R CB 1.373 31.702 30.300 0.049 0.000 1.124 1054 R HN 0.663 nan 8.270 nan 0.000 0.463 1055 A N 2.614 125.501 122.820 0.111 0.000 2.566 1055 A HA 0.533 4.853 4.320 0.000 0.000 0.291 1055 A C -1.519 176.095 177.584 0.050 0.000 1.278 1055 A CA -0.653 51.440 52.037 0.094 0.000 0.711 1055 A CB 1.712 20.768 19.000 0.094 0.000 1.332 1055 A HN 0.700 nan 8.150 nan 0.000 0.478 1056 E N -0.766 119.456 120.200 0.037 0.000 2.292 1056 E HA 0.570 4.920 4.350 0.000 0.000 0.272 1056 E C -2.291 174.316 176.600 0.012 0.000 0.881 1056 E CA -0.587 55.825 56.400 0.020 0.000 0.754 1056 E CB 2.209 31.921 29.700 0.019 0.000 1.201 1056 E HN 0.402 nan 8.360 nan 0.000 0.425 1057 L N 3.998 125.223 121.223 0.004 0.000 2.441 1057 L HA 0.313 4.653 4.340 0.000 0.000 0.270 1057 L C -1.264 175.603 176.870 -0.005 0.000 0.973 1057 L CA -0.182 54.657 54.840 -0.003 0.000 0.842 1057 L CB 1.455 43.510 42.059 -0.007 0.000 1.239 1057 L HN 0.588 nan 8.230 nan 0.000 0.406 1058 D N 4.437 124.834 120.400 -0.005 0.000 2.704 1058 D HA -0.204 4.436 4.640 0.000 0.000 0.232 1058 D C 1.196 177.493 176.300 -0.004 0.000 1.183 1058 D CA 1.477 55.474 54.000 -0.005 0.000 0.647 1058 D CB -0.932 39.863 40.800 -0.008 0.000 1.013 1058 D HN 1.167 nan 8.370 nan 0.000 0.415 1059 G N -0.616 108.183 108.800 -0.001 0.000 2.166 1059 G HA2 -0.369 3.591 3.960 0.000 0.000 0.260 1059 G HA3 -0.369 3.591 3.960 0.000 0.000 0.260 1059 G C 0.245 175.144 174.900 -0.001 0.000 0.986 1059 G CA 0.841 45.941 45.100 -0.000 0.000 0.683 1059 G HN 0.483 nan 8.290 nan 0.000 0.527 1060 K N 0.966 121.364 120.400 -0.003 0.000 2.221 1060 K HA 0.441 4.761 4.320 0.000 0.000 0.258 1060 K C -2.626 173.972 176.600 -0.003 0.000 0.944 1060 K CA -1.951 54.333 56.287 -0.005 0.000 0.823 1060 K CB 2.782 35.276 32.500 -0.010 0.000 1.113 1060 K HN 0.035 nan 8.250 nan 0.000 0.431 1061 P HA 0.136 nan 4.420 nan 0.000 0.276 1061 P C -0.603 176.693 177.300 -0.006 0.000 1.230 1061 P CA -0.280 62.820 63.100 0.001 0.000 0.776 1061 P CB 0.930 32.629 31.700 -0.001 0.000 0.888 1062 V N 4.706 124.622 119.914 0.004 0.000 2.841 1062 V HA 0.359 4.479 4.120 0.000 0.000 0.310 1062 V C 0.045 176.149 176.094 0.017 0.000 1.090 1062 V CA -0.829 61.469 62.300 -0.004 0.000 0.930 1062 V CB 2.517 34.338 31.823 -0.004 0.000 1.014 1062 V HN 0.403 nan 8.190 nan 0.000 0.425 1063 I N 3.808 124.381 120.570 0.004 0.000 2.437 1063 I HA 0.534 4.704 4.170 0.000 0.000 0.298 1063 I C -0.323 175.827 176.117 0.055 0.000 0.984 1063 I CA -0.477 60.845 61.300 0.037 0.000 1.214 1063 I CB 1.914 39.922 38.000 0.014 0.000 1.365 1063 I HN 0.248 nan 8.210 nan 0.000 0.469 1064 V N 5.336 125.314 119.914 0.107 0.000 2.444 1064 V HA 0.445 4.565 4.120 0.000 0.000 0.294 1064 V C -0.528 175.656 176.094 0.150 0.000 1.022 1064 V CA -0.495 61.868 62.300 0.105 0.000 0.850 1064 V CB 2.102 33.972 31.823 0.078 0.000 0.992 1064 V HN 0.900 nan 8.190 nan 0.000 0.426 1065 C N 4.983 124.367 119.300 0.139 0.000 2.642 1065 C HA 0.689 5.149 4.460 0.000 0.000 0.344 1065 C C 0.358 175.452 174.990 0.173 0.000 1.110 1065 C CA -0.396 58.727 59.018 0.174 0.000 1.298 1065 C CB 1.077 28.921 27.740 0.174 0.000 1.827 1065 C HN 1.038 nan 8.230 nan 0.000 0.467 1066 S N 3.308 119.118 115.700 0.183 0.000 2.565 1066 S HA 0.399 4.869 4.470 0.000 0.000 0.274 1066 S C 0.938 175.666 174.600 0.214 0.000 1.309 1066 S CA 0.370 58.657 58.200 0.145 0.000 1.043 1066 S CB 1.402 64.653 63.200 0.084 0.000 0.939 1066 S HN 1.057 nan 8.310 nan 0.000 0.504 1067 T N -0.711 113.930 114.554 0.145 0.000 3.037 1067 T HA 0.497 4.847 4.350 0.000 0.000 0.251 1067 T C 1.225 175.951 174.700 0.045 0.000 1.079 1067 T CA 0.273 62.481 62.100 0.180 0.000 1.067 1067 T CB -1.004 67.932 68.868 0.113 0.000 0.948 1067 T HN 1.901 nan 8.240 nan 0.000 0.496 1068 G N 1.473 110.240 108.800 -0.056 0.000 2.782 1068 G HA2 -0.135 3.825 3.960 0.000 0.000 0.228 1068 G HA3 -0.135 3.825 3.960 0.000 0.000 0.228 1068 G C -0.576 174.291 174.900 -0.054 0.000 1.372 1068 G CA -0.491 44.537 45.100 -0.120 0.000 0.862 1068 G HN 0.639 nan 8.290 nan 0.000 0.547 1069 I N 2.194 122.727 120.570 -0.061 0.000 2.371 1069 I HA 0.524 4.694 4.170 0.000 0.000 0.290 1069 I C 1.106 177.211 176.117 -0.019 0.000 1.028 1069 I CA 1.107 62.387 61.300 -0.033 0.000 1.345 1069 I CB 0.585 38.559 38.000 -0.043 0.000 1.407 1069 I HN 1.970 nan 8.210 nan 0.000 0.501 1070 G N 3.925 112.723 108.800 -0.002 0.000 2.629 1070 G HA2 -0.076 3.884 3.960 0.000 0.000 0.686 1070 G HA3 -0.076 3.884 3.960 0.000 0.000 0.686 1070 G C 0.514 175.418 174.900 0.007 0.000 1.232 1070 G CA -0.484 44.618 45.100 0.003 0.000 0.803 1070 G HN 0.902 nan 8.290 nan 0.000 0.638 1071 G N 0.447 109.250 108.800 0.004 0.000 2.491 1071 G HA2 0.017 3.977 3.960 0.000 0.000 0.218 1071 G HA3 0.017 3.977 3.960 0.000 0.000 0.218 1071 G C 0.161 175.066 174.900 0.010 0.000 1.180 1071 G CA 2.241 47.344 45.100 0.004 0.000 0.774 1071 G HN 0.707 nan 8.290 nan 0.000 0.562 1072 P HA -0.127 nan 4.420 nan 0.000 0.214 1072 P C 2.476 179.800 177.300 0.040 0.000 1.163 1072 P CA 2.488 65.587 63.100 -0.002 0.000 0.889 1072 P CB -0.245 31.447 31.700 -0.014 0.000 0.790 1073 S N -2.142 113.594 115.700 0.060 0.000 2.387 1073 S HA -0.107 4.363 4.470 0.000 0.000 0.226 1073 S C 1.948 176.680 174.600 0.220 0.000 1.026 1073 S CA 1.683 59.981 58.200 0.164 0.000 0.972 1073 S CB -1.964 61.273 63.200 0.061 0.000 0.814 1073 S HN 0.075 nan 8.310 nan 0.000 0.477 1074 T N 3.138 117.757 114.554 0.108 0.000 2.665 1074 T HA -0.151 4.199 4.350 0.000 0.000 0.268 1074 T C 2.310 177.015 174.700 0.009 0.000 1.035 1074 T CA 2.040 64.179 62.100 0.065 0.000 1.151 1074 T CB -0.821 68.051 68.868 0.008 0.000 0.862 1074 T HN 0.797 nan 8.240 nan 0.000 0.438 1075 S N 1.039 116.749 115.700 0.016 0.000 2.399 1075 S HA -0.020 4.450 4.470 0.000 0.000 0.231 1075 S C 2.076 176.685 174.600 0.014 0.000 1.022 1075 S CA 0.732 58.946 58.200 0.024 0.000 0.983 1075 S CB -0.715 62.591 63.200 0.177 0.000 0.803 1075 S HN 0.523 nan 8.310 nan 0.000 0.480 1076 I N 1.970 122.534 120.570 -0.010 0.000 2.202 1076 I HA -0.080 4.090 4.170 0.000 0.000 0.242 1076 I C 3.119 179.116 176.117 -0.200 0.000 1.091 1076 I CA 1.082 62.308 61.300 -0.124 0.000 1.368 1076 I CB -0.698 37.136 38.000 -0.278 0.000 1.058 1076 I HN 0.439 nan 8.210 nan 0.000 0.410 1077 A N 0.454 123.160 122.820 -0.189 0.000 1.877 1077 A HA -0.152 4.168 4.320 0.000 0.000 0.216 1077 A C 2.421 179.979 177.584 -0.044 0.000 1.186 1077 A CA 1.750 53.690 52.037 -0.162 0.000 0.620 1077 A CB -0.962 18.082 19.000 0.073 0.000 0.822 1077 A HN 0.236 nan 8.150 nan 0.000 0.443 1078 V N 0.195 120.044 119.914 -0.107 0.000 2.295 1078 V HA -0.241 3.879 4.120 0.000 0.000 0.246 1078 V C 2.646 178.664 176.094 -0.127 0.000 1.049 1078 V CA 2.455 64.585 62.300 -0.283 0.000 1.024 1078 V CB -0.741 30.720 31.823 -0.604 0.000 0.648 1078 V HN 0.766 nan 8.190 nan 0.000 0.447 1079 E N 0.931 121.083 120.200 -0.080 0.000 2.058 1079 E HA -0.251 4.099 4.350 0.000 0.000 0.194 1079 E C 2.073 178.701 176.600 0.048 0.000 0.997 1079 E CA 2.051 58.455 56.400 0.007 0.000 0.801 1079 E CB -0.309 29.427 29.700 0.060 0.000 0.746 1079 E HN 0.682 nan 8.360 nan 0.000 0.450 1080 E N -0.195 120.021 120.200 0.027 0.000 2.152 1080 E HA -0.075 4.275 4.350 0.000 0.000 0.192 1080 E C 2.289 178.928 176.600 0.065 0.000 0.983 1080 E CA 0.785 57.207 56.400 0.036 0.000 0.818 1080 E CB -0.098 29.598 29.700 -0.006 0.000 0.758 1080 E HN 0.297 nan 8.360 nan 0.000 0.467 1081 L N 0.758 122.046 121.223 0.109 0.000 2.046 1081 L HA -0.191 4.149 4.340 0.000 0.000 0.208 1081 L C 2.617 179.598 176.870 0.184 0.000 1.077 1081 L CA 1.044 55.984 54.840 0.167 0.000 0.747 1081 L CB -0.472 41.769 42.059 0.303 0.000 0.896 1081 L HN 0.142 nan 8.230 nan 0.000 0.432 1082 A N -0.522 122.461 122.820 0.272 0.000 1.883 1082 A HA -0.288 4.032 4.320 0.000 0.000 0.217 1082 A C 2.199 179.851 177.584 0.114 0.000 1.186 1082 A CA 1.756 53.930 52.037 0.228 0.000 0.624 1082 A CB -0.570 18.553 19.000 0.206 0.000 0.822 1082 A HN 0.485 nan 8.150 nan 0.000 0.444 1083 Q N -0.779 119.075 119.800 0.090 0.000 2.181 1083 Q HA -0.105 4.235 4.340 0.000 0.000 0.205 1083 Q C 1.580 177.609 176.000 0.048 0.000 0.980 1083 Q CA 1.351 57.190 55.803 0.061 0.000 0.862 1083 Q CB -0.275 28.496 28.738 0.055 0.000 0.905 1083 Q HN 0.701 nan 8.270 nan 0.000 0.429 1084 L N -1.480 119.772 121.223 0.048 0.000 2.591 1084 L HA 0.170 4.510 4.340 0.000 0.000 0.228 1084 L C 1.125 178.007 176.870 0.019 0.000 1.133 1084 L CA 0.444 55.302 54.840 0.030 0.000 0.880 1084 L CB 0.371 42.446 42.059 0.027 0.000 1.033 1084 L HN 0.382 nan 8.230 nan 0.000 0.450 1085 G N -0.382 108.432 108.800 0.024 0.000 2.192 1085 G HA2 -0.180 3.780 3.960 0.000 0.000 0.193 1085 G HA3 -0.180 3.780 3.960 0.000 0.000 0.193 1085 G C 0.242 175.125 174.900 -0.028 0.000 0.999 1085 G CA -0.710 44.393 45.100 0.005 0.000 0.659 1085 G HN 0.060 nan 8.290 nan 0.000 0.503 1086 I N 1.184 121.723 120.570 -0.052 0.000 2.618 1086 I HA 0.278 4.448 4.170 0.000 0.000 0.284 1086 I C 1.327 177.334 176.117 -0.184 0.000 1.146 1086 I CA 0.343 61.518 61.300 -0.207 0.000 1.425 1086 I CB 0.918 38.679 38.000 -0.398 0.000 1.383 1086 I HN 0.104 nan 8.210 nan 0.000 0.562 1087 R N 2.962 123.327 120.500 -0.225 0.000 2.469 1087 R HA 0.202 4.542 4.340 0.000 0.000 0.250 1087 R C -0.220 176.030 176.300 -0.083 0.000 0.909 1087 R CA 0.201 56.259 56.100 -0.070 0.000 1.050 1087 R CB 0.667 30.954 30.300 -0.021 0.000 1.256 1087 R HN 0.540 nan 8.270 nan 0.000 0.550 1088 T N 1.126 115.499 114.554 -0.301 0.000 2.879 1088 T HA 0.572 4.922 4.350 0.000 0.000 0.290 1088 T C -1.096 173.371 174.700 -0.388 0.000 0.993 1088 T CA -0.303 61.694 62.100 -0.172 0.000 0.975 1088 T CB 1.322 70.127 68.868 -0.106 0.000 0.981 1088 T HN -0.148 nan 8.240 nan 0.000 0.439 1089 F N 2.686 122.634 119.950 -0.004 0.000 2.493 1089 F HA 0.578 5.105 4.527 -0.000 0.000 0.329 1089 F C -0.256 175.542 175.800 -0.004 0.000 1.126 1089 F CA -1.033 56.965 58.000 -0.003 0.000 0.937 1089 F CB 1.386 40.380 39.000 -0.010 0.000 1.146 1089 F HN 0.182 nan 8.300 nan 0.000 0.442 1090 L N 4.103 125.410 121.223 0.140 0.000 2.319 1090 L HA 0.537 4.877 4.340 0.000 0.000 0.281 1090 L C -0.191 176.731 176.870 0.086 0.000 1.005 1090 L CA -0.774 54.117 54.840 0.084 0.000 0.828 1090 L CB 1.853 43.932 42.059 0.033 0.000 1.227 1090 L HN 0.577 nan 8.230 nan 0.000 0.415 1091 R N 3.294 123.839 120.500 0.074 0.000 2.308 1091 R HA 0.555 4.895 4.340 0.000 0.000 0.305 1091 R C -0.955 175.368 176.300 0.037 0.000 1.053 1091 R CA -0.397 55.738 56.100 0.058 0.000 0.957 1091 R CB 1.183 31.511 30.300 0.046 0.000 1.022 1091 R HN 0.534 nan 8.270 nan 0.000 0.461 1092 I N 3.723 124.313 120.570 0.033 0.000 2.436 1092 I HA 0.699 4.869 4.170 0.000 0.000 0.289 1092 I C -0.715 175.415 176.117 0.021 0.000 1.010 1092 I CA -0.130 61.184 61.300 0.023 0.000 1.098 1092 I CB 1.815 39.825 38.000 0.016 0.000 1.266 1092 I HN 0.748 nan 8.210 nan 0.000 0.434 1093 G N 3.982 112.793 108.800 0.019 0.000 2.766 1093 G HA2 0.688 4.648 3.960 0.000 0.000 0.288 1093 G HA3 0.688 4.648 3.960 0.000 0.000 0.288 1093 G C -1.186 173.725 174.900 0.018 0.000 1.408 1093 G CA -0.309 44.802 45.100 0.018 0.000 0.852 1093 G HN 0.677 nan 8.290 nan 0.000 0.487 1094 T N -2.652 111.914 114.554 0.020 0.000 2.918 1094 T HA 0.761 5.111 4.350 0.000 0.000 0.286 1094 T C -0.331 174.387 174.700 0.030 0.000 1.026 1094 T CA -0.566 61.548 62.100 0.022 0.000 1.031 1094 T CB 2.072 70.952 68.868 0.021 0.000 1.046 1094 T HN 0.963 nan 8.240 nan 0.000 0.479 1095 T N -0.098 114.471 114.554 0.026 0.000 2.821 1095 T HA 0.680 5.030 4.350 0.000 0.000 0.306 1095 T C -0.733 173.976 174.700 0.016 0.000 1.313 1095 T CA -0.415 61.700 62.100 0.025 0.000 1.012 1095 T CB 1.401 70.277 68.868 0.014 0.000 1.298 1095 T HN 1.185 nan 8.240 nan 0.000 0.502 1096 G N 1.437 110.247 108.800 0.016 0.000 2.437 1096 G HA2 0.664 4.624 3.960 0.000 0.000 0.315 1096 G HA3 0.664 4.624 3.960 0.000 0.000 0.315 1096 G C 0.012 174.907 174.900 -0.008 0.000 1.210 1096 G CA -0.170 44.932 45.100 0.004 0.000 0.943 1096 G HN 0.992 nan 8.290 nan 0.000 0.471 1097 A N 2.174 124.969 122.820 -0.043 0.000 2.386 1097 A HA 0.523 4.843 4.320 0.000 0.000 0.248 1097 A C 1.166 178.705 177.584 -0.075 0.000 1.082 1097 A CA -0.231 51.752 52.037 -0.090 0.000 0.789 1097 A CB 0.205 19.120 19.000 -0.141 0.000 1.025 1097 A HN 1.304 nan 8.150 nan 0.000 0.490 1098 I N -2.415 118.090 120.570 -0.108 0.000 4.154 1098 I HA 0.237 4.407 4.170 0.000 0.000 0.334 1098 I C -0.247 175.822 176.117 -0.079 0.000 1.371 1098 I CA -0.304 60.953 61.300 -0.071 0.000 1.110 1098 I CB 0.187 38.138 38.000 -0.082 0.000 1.085 1098 I HN 0.329 nan 8.210 nan 0.000 0.398 1099 Q N 3.010 122.719 119.800 -0.152 0.000 2.271 1099 Q HA 0.374 4.714 4.340 0.000 0.000 0.258 1099 Q C -1.826 174.059 176.000 -0.192 0.000 0.936 1099 Q CA -2.131 53.572 55.803 -0.167 0.000 0.909 1099 Q CB 1.784 30.332 28.738 -0.317 0.000 1.253 1099 Q HN 0.065 nan 8.270 nan 0.000 0.440 1100 P HA -0.153 nan 4.420 nan 0.000 0.225 1100 P C 0.767 178.057 177.300 -0.017 0.000 1.148 1100 P CA 1.361 64.448 63.100 -0.022 0.000 0.779 1100 P CB 0.139 31.860 31.700 0.035 0.000 0.780 1101 H N -1.235 117.805 119.070 -0.050 0.000 2.551 1101 H HA 0.201 4.757 4.556 0.000 0.000 0.266 1101 H C 0.669 175.955 175.328 -0.070 0.000 0.964 1101 H CA -0.244 55.783 56.048 -0.035 0.000 1.180 1101 H CB -0.592 29.165 29.762 -0.009 0.000 1.408 1101 H HN 0.117 nan 8.280 nan 0.000 0.563 1102 I N 2.897 123.129 120.570 -0.563 0.000 2.371 1102 I HA 0.072 4.242 4.170 0.000 0.000 0.290 1102 I C -0.318 175.697 176.117 -0.170 0.000 1.028 1102 I CA -0.167 60.847 61.300 -0.476 0.000 1.345 1102 I CB 0.742 38.351 38.000 -0.651 0.000 1.407 1102 I HN 0.146 nan 8.210 nan 0.000 0.501 1103 N N 4.193 122.869 118.700 -0.040 0.000 2.472 1103 N HA 0.379 5.119 4.740 0.000 0.000 0.289 1103 N C -0.876 174.630 175.510 -0.008 0.000 1.156 1103 N CA -0.855 52.188 53.050 -0.011 0.000 0.940 1103 N CB 1.787 40.286 38.487 0.021 0.000 1.200 1103 N HN 0.222 nan 8.380 nan 0.000 0.511 1104 V N 1.372 121.278 119.914 -0.014 0.000 2.509 1104 V HA 0.196 4.316 4.120 0.000 0.000 0.297 1104 V C 1.435 177.518 176.094 -0.019 0.000 1.014 1104 V CA 1.351 63.642 62.300 -0.015 0.000 1.127 1104 V CB -0.290 31.524 31.823 -0.015 0.000 0.925 1104 V HN 1.114 nan 8.190 nan 0.000 0.480 1105 G N 3.666 112.452 108.800 -0.024 0.000 2.278 1105 G HA2 -0.165 3.795 3.960 0.000 0.000 0.210 1105 G HA3 -0.165 3.795 3.960 0.000 0.000 0.210 1105 G C -0.094 174.800 174.900 -0.010 0.000 1.000 1105 G CA -0.079 44.990 45.100 -0.052 0.000 0.635 1105 G HN 0.665 nan 8.290 nan 0.000 0.495 1106 D N 0.281 120.705 120.400 0.040 0.000 2.357 1106 D HA 0.522 5.162 4.640 0.000 0.000 0.242 1106 D C 0.389 176.749 176.300 0.099 0.000 1.153 1106 D CA 0.064 54.125 54.000 0.102 0.000 0.918 1106 D CB 1.775 42.696 40.800 0.202 0.000 1.181 1106 D HN 0.226 nan 8.370 nan 0.000 0.435 1107 V N 1.746 121.727 119.914 0.112 0.000 2.459 1107 V HA 0.377 4.497 4.120 0.000 0.000 0.295 1107 V C -0.171 175.982 176.094 0.098 0.000 1.029 1107 V CA -0.739 61.613 62.300 0.086 0.000 0.874 1107 V CB 1.349 33.214 31.823 0.070 0.000 0.985 1107 V HN 0.279 nan 8.190 nan 0.000 0.438 1108 L N 5.213 126.480 121.223 0.074 0.000 2.333 1108 L HA 0.648 4.988 4.340 0.000 0.000 0.280 1108 L C -0.722 176.172 176.870 0.040 0.000 1.004 1108 L CA -0.819 54.064 54.840 0.071 0.000 0.820 1108 L CB 1.953 44.038 42.059 0.044 0.000 1.247 1108 L HN 0.313 nan 8.230 nan 0.000 0.416 1109 V N 1.784 121.721 119.914 0.038 0.000 2.370 1109 V HA 0.288 4.408 4.120 0.000 0.000 0.283 1109 V C 0.287 176.391 176.094 0.018 0.000 1.023 1109 V CA -0.380 61.931 62.300 0.018 0.000 0.857 1109 V CB 1.649 33.474 31.823 0.004 0.000 0.985 1109 V HN 0.738 nan 8.190 nan 0.000 0.443 1110 T N 3.609 118.169 114.554 0.010 0.000 2.749 1110 T HA 0.190 4.540 4.350 0.000 0.000 0.295 1110 T C 1.370 176.076 174.700 0.011 0.000 0.936 1110 T CA 0.227 62.331 62.100 0.006 0.000 1.060 1110 T CB 1.207 70.073 68.868 -0.002 0.000 0.904 1110 T HN 0.968 nan 8.240 nan 0.000 0.500 1111 T N 0.901 115.464 114.554 0.016 0.000 2.937 1111 T HA 0.446 4.796 4.350 0.000 0.000 0.260 1111 T C 0.742 175.456 174.700 0.023 0.000 1.051 1111 T CA 0.309 62.425 62.100 0.027 0.000 1.141 1111 T CB 0.154 69.043 68.868 0.036 0.000 0.879 1111 T HN 0.740 nan 8.240 nan 0.000 0.459 1112 A N -0.086 122.739 122.820 0.008 0.000 2.601 1112 A HA 0.687 5.007 4.320 0.000 0.000 0.291 1112 A C -1.071 176.501 177.584 -0.021 0.000 1.075 1112 A CA -0.831 51.206 52.037 0.001 0.000 0.671 1112 A CB 1.345 20.345 19.000 0.000 0.000 1.277 1112 A HN 0.192 nan 8.150 nan 0.000 0.417 1113 S N -0.130 115.556 115.700 -0.024 0.000 2.500 1113 S HA 0.552 5.022 4.470 0.000 0.000 0.301 1113 S C -0.347 174.205 174.600 -0.080 0.000 1.092 1113 S CA -0.526 57.640 58.200 -0.057 0.000 1.030 1113 S CB 1.627 64.803 63.200 -0.040 0.000 1.031 1113 S HN 0.922 nan 8.310 nan 0.000 0.483 1114 V N 3.807 123.619 119.914 -0.170 0.000 2.493 1114 V HA 0.087 4.207 4.120 0.000 0.000 0.292 1114 V C 0.717 176.725 176.094 -0.144 0.000 1.016 1114 V CA 0.291 62.446 62.300 -0.242 0.000 1.097 1114 V CB -0.449 31.018 31.823 -0.593 0.000 0.947 1114 V HN 0.693 nan 8.190 nan 0.000 0.479 1115 R N 5.391 125.863 120.500 -0.047 0.000 2.891 1115 R HA 0.313 4.653 4.340 0.000 0.000 0.248 1115 R C 0.079 176.422 176.300 0.071 0.000 1.439 1115 R CA -0.154 55.961 56.100 0.026 0.000 1.288 1115 R CB 0.062 30.404 30.300 0.069 0.000 1.212 1115 R HN 0.680 nan 8.270 nan 0.000 0.605 1116 L N 2.195 123.463 121.223 0.076 0.000 2.851 1116 L HA 0.129 4.469 4.340 0.000 0.000 0.237 1116 L C 0.256 177.225 176.870 0.164 0.000 1.257 1116 L CA -0.227 54.729 54.840 0.193 0.000 1.061 1116 L CB -0.671 41.540 42.059 0.254 0.000 1.372 1116 L HN 0.497 nan 8.230 nan 0.000 0.493 1117 D N -1.352 119.117 120.400 0.115 0.000 2.467 1117 D HA 0.286 4.926 4.640 0.000 0.000 0.245 1117 D C 0.777 177.132 176.300 0.093 0.000 1.038 1117 D CA -0.410 53.641 54.000 0.085 0.000 1.038 1117 D CB 1.940 42.772 40.800 0.054 0.000 1.278 1117 D HN -0.064 nan 8.370 nan 0.000 0.564 1118 G N -0.850 107.987 108.800 0.061 0.000 2.608 1118 G HA2 0.182 4.142 3.960 0.000 0.000 0.210 1118 G HA3 0.182 4.142 3.960 0.000 0.000 0.210 1118 G C 1.328 176.231 174.900 0.006 0.000 1.139 1118 G CA 0.632 45.770 45.100 0.062 0.000 0.812 1118 G HN 0.616 nan 8.290 nan 0.000 0.529 1119 A N 1.771 124.545 122.820 -0.077 0.000 1.933 1119 A HA -0.022 4.298 4.320 0.000 0.000 0.218 1119 A C 2.707 180.375 177.584 0.140 0.000 1.175 1119 A CA 2.439 54.386 52.037 -0.150 0.000 0.628 1119 A CB -0.746 18.231 19.000 -0.039 0.000 0.814 1119 A HN 0.687 nan 8.150 nan 0.000 0.444 1120 S N 0.478 116.285 115.700 0.179 0.000 2.383 1120 S HA -0.170 4.300 4.470 0.000 0.000 0.229 1120 S C 1.786 176.540 174.600 0.256 0.000 1.030 1120 S CA 1.571 59.919 58.200 0.247 0.000 1.002 1120 S CB -0.907 62.379 63.200 0.142 0.000 0.829 1120 S HN 0.455 nan 8.310 nan 0.000 0.467 1121 L N 1.044 122.395 121.223 0.212 0.000 2.261 1121 L HA -0.118 4.222 4.340 0.000 0.000 0.216 1121 L C 2.488 179.440 176.870 0.138 0.000 1.114 1121 L CA 1.433 56.378 54.840 0.176 0.000 0.777 1121 L CB -0.845 41.317 42.059 0.173 0.000 0.910 1121 L HN 0.529 nan 8.230 nan 0.000 0.440 1122 H N -1.929 117.083 119.070 -0.096 0.000 2.555 1122 H HA -0.010 4.546 4.556 -0.000 0.000 0.269 1122 H C 1.387 176.368 175.328 -0.578 0.000 0.988 1122 H CA 0.603 56.447 56.048 -0.341 0.000 1.178 1122 H CB 0.342 29.833 29.762 -0.452 0.000 1.373 1122 H HN 0.354 nan 8.280 nan 0.000 0.588 1123 F N -0.184 119.782 119.950 0.027 0.000 2.619 1123 F HA 0.423 4.950 4.527 -0.000 0.000 0.281 1123 F C 0.933 176.633 175.800 -0.166 0.000 1.065 1123 F CA 0.039 57.994 58.000 -0.074 0.000 1.304 1123 F CB 0.936 39.875 39.000 -0.102 0.000 1.059 1123 F HN -0.038 nan 8.300 nan 0.000 0.648 1124 A N 0.285 123.113 122.820 0.014 0.000 2.574 1124 A HA 0.646 4.966 4.320 0.000 0.000 0.297 1124 A C -2.771 174.822 177.584 0.015 0.000 1.062 1124 A CA -1.465 50.502 52.037 -0.117 0.000 0.686 1124 A CB 0.718 19.407 19.000 -0.519 0.000 1.285 1124 A HN -0.178 nan 8.150 nan 0.000 0.403 1125 P HA 0.145 nan 4.420 nan 0.000 0.273 1125 P C 0.802 178.180 177.300 0.131 0.000 1.250 1125 P CA -0.346 62.801 63.100 0.078 0.000 0.793 1125 P CB 0.665 32.408 31.700 0.071 0.000 1.011 1126 L N 1.316 122.606 121.223 0.112 0.000 2.127 1126 L HA -0.188 4.152 4.340 0.000 0.000 0.211 1126 L C 2.238 179.192 176.870 0.139 0.000 1.089 1126 L CA 1.873 56.786 54.840 0.122 0.000 0.757 1126 L CB -1.413 40.704 42.059 0.097 0.000 0.899 1126 L HN 0.460 nan 8.230 nan 0.000 0.434 1127 E N -1.129 119.150 120.200 0.132 0.000 2.338 1127 E HA -0.250 4.100 4.350 0.000 0.000 0.197 1127 E C 0.807 177.490 176.600 0.139 0.000 1.007 1127 E CA 0.134 56.602 56.400 0.113 0.000 0.849 1127 E CB -0.771 28.983 29.700 0.089 0.000 0.774 1127 E HN 0.438 nan 8.360 nan 0.000 0.506 1128 F N 4.177 124.151 119.950 0.040 0.000 2.456 1128 F HA 0.217 4.744 4.527 0.000 0.000 0.358 1128 F C -1.997 173.823 175.800 0.035 0.000 1.095 1128 F CA -2.607 55.416 58.000 0.038 0.000 1.216 1128 F CB 0.758 39.786 39.000 0.047 0.000 1.125 1128 F HN -0.174 nan 8.300 nan 0.000 0.549 1129 P HA 0.109 nan 4.420 nan 0.000 0.276 1129 P C -1.152 176.206 177.300 0.097 0.000 1.235 1129 P CA -0.322 62.730 63.100 -0.079 0.000 0.772 1129 P CB 1.197 32.768 31.700 -0.215 0.000 0.871 1130 A N 4.142 127.035 122.820 0.122 0.000 3.026 1130 A HA 0.248 4.568 4.320 0.000 0.000 0.272 1130 A C 0.250 177.875 177.584 0.068 0.000 1.782 1130 A CA -0.289 51.823 52.037 0.125 0.000 1.451 1130 A CB -0.926 18.119 19.000 0.076 0.000 1.081 1130 A HN 0.471 nan 8.150 nan 0.000 0.611 1131 V N 2.070 122.027 119.914 0.072 0.000 2.472 1131 V HA 0.691 4.811 4.120 0.000 0.000 0.290 1131 V C 0.609 176.739 176.094 0.060 0.000 1.037 1131 V CA -0.245 62.079 62.300 0.040 0.000 0.908 1131 V CB 1.342 33.165 31.823 -0.000 0.000 0.985 1131 V HN 0.924 nan 8.190 nan 0.000 0.454 1132 A N 4.318 127.169 122.820 0.052 0.000 2.351 1132 A HA 0.360 4.680 4.320 0.000 0.000 0.257 1132 A C 0.125 177.757 177.584 0.080 0.000 1.087 1132 A CA -0.184 51.886 52.037 0.056 0.000 0.798 1132 A CB 0.096 19.119 19.000 0.038 0.000 1.033 1132 A HN 1.037 nan 8.150 nan 0.000 0.488 1133 D N 0.407 120.855 120.400 0.081 0.000 2.458 1133 D HA 0.033 4.673 4.640 0.000 0.000 0.243 1133 D C 0.719 177.089 176.300 0.116 0.000 1.146 1133 D CA 0.244 54.306 54.000 0.104 0.000 0.877 1133 D CB 0.075 40.927 40.800 0.086 0.000 1.176 1133 D HN 0.420 nan 8.370 nan 0.000 0.461 1134 F N 3.000 122.960 119.950 0.017 0.000 2.126 1134 F HA -0.146 4.381 4.527 0.000 0.000 0.299 1134 F C 1.858 177.665 175.800 0.011 0.000 1.096 1134 F CA 1.470 59.477 58.000 0.011 0.000 1.255 1134 F CB 0.150 39.154 39.000 0.007 0.000 0.997 1134 F HN 0.540 nan 8.300 nan 0.000 0.479 1135 E N -0.627 119.559 120.200 -0.022 0.000 2.072 1135 E HA -0.206 4.144 4.350 0.000 0.000 0.191 1135 E C 2.337 178.853 176.600 -0.139 0.000 0.985 1135 E CA 1.442 57.772 56.400 -0.117 0.000 0.801 1135 E CB -0.398 29.310 29.700 0.015 0.000 0.750 1135 E HN 0.445 nan 8.360 nan 0.000 0.452 1136 C N 0.396 119.657 119.300 -0.066 0.000 2.432 1136 C HA -0.125 4.335 4.460 0.000 0.000 0.277 1136 C C 2.853 177.790 174.990 -0.089 0.000 1.249 1136 C CA 1.201 60.188 59.018 -0.052 0.000 1.725 1136 C CB -0.987 26.753 27.740 -0.001 0.000 2.028 1136 C HN 0.512 nan 8.230 nan 0.000 0.477 1137 T N 0.639 115.127 114.554 -0.111 0.000 2.720 1137 T HA -0.175 4.175 4.350 0.000 0.000 0.268 1137 T C 1.781 176.362 174.700 -0.197 0.000 1.037 1137 T CA 2.213 64.238 62.100 -0.125 0.000 1.144 1137 T CB -0.561 68.247 68.868 -0.101 0.000 0.864 1137 T HN 0.612 nan 8.240 nan 0.000 0.444 1138 T N 2.123 116.464 114.554 -0.355 0.000 2.652 1138 T HA -0.100 4.250 4.350 0.000 0.000 0.267 1138 T C 2.410 176.996 174.700 -0.190 0.000 1.039 1138 T CA 1.349 63.239 62.100 -0.351 0.000 1.153 1138 T CB -0.716 67.827 68.868 -0.543 0.000 0.863 1138 T HN 0.446 nan 8.240 nan 0.000 0.428 1139 A N 1.101 123.828 122.820 -0.155 0.000 1.917 1139 A HA -0.073 4.247 4.320 0.000 0.000 0.219 1139 A C 2.345 179.883 177.584 -0.077 0.000 1.182 1139 A CA 1.457 53.437 52.037 -0.096 0.000 0.633 1139 A CB -0.962 17.994 19.000 -0.074 0.000 0.819 1139 A HN 0.489 nan 8.150 nan 0.000 0.448 1140 L N -0.828 120.350 121.223 -0.075 0.000 2.046 1140 L HA -0.154 4.186 4.340 0.000 0.000 0.208 1140 L C 2.534 179.371 176.870 -0.054 0.000 1.077 1140 L CA 1.115 55.924 54.840 -0.053 0.000 0.747 1140 L CB -0.469 41.566 42.059 -0.040 0.000 0.896 1140 L HN 0.258 nan 8.230 nan 0.000 0.432 1141 V N -0.400 119.473 119.914 -0.068 0.000 2.427 1141 V HA -0.236 3.884 4.120 0.000 0.000 0.248 1141 V C 2.331 178.390 176.094 -0.058 0.000 1.051 1141 V CA 1.641 63.905 62.300 -0.060 0.000 1.048 1141 V CB -0.399 31.383 31.823 -0.068 0.000 0.666 1141 V HN 0.446 nan 8.190 nan 0.000 0.456 1142 E N 0.159 120.319 120.200 -0.067 0.000 2.107 1142 E HA -0.124 4.226 4.350 0.000 0.000 0.191 1142 E C 2.345 178.914 176.600 -0.052 0.000 0.982 1142 E CA 1.131 57.496 56.400 -0.057 0.000 0.809 1142 E CB -0.252 29.411 29.700 -0.061 0.000 0.756 1142 E HN 0.591 nan 8.360 nan 0.000 0.459 1143 A N 1.646 124.434 122.820 -0.053 0.000 1.902 1143 A HA -0.117 4.203 4.320 0.000 0.000 0.217 1143 A C 2.409 179.958 177.584 -0.058 0.000 1.181 1143 A CA 1.666 53.672 52.037 -0.052 0.000 0.623 1143 A CB -0.599 18.372 19.000 -0.048 0.000 0.818 1143 A HN 0.286 nan 8.150 nan 0.000 0.443 1144 A N -0.423 122.365 122.820 -0.053 0.000 1.902 1144 A HA -0.179 4.141 4.320 0.000 0.000 0.217 1144 A C 2.096 179.646 177.584 -0.058 0.000 1.181 1144 A CA 2.224 54.229 52.037 -0.054 0.000 0.623 1144 A CB -0.422 18.555 19.000 -0.039 0.000 0.818 1144 A HN 0.469 nan 8.150 nan 0.000 0.443 1145 K N 0.232 120.601 120.400 -0.051 0.000 2.057 1145 K HA -0.123 4.197 4.320 0.000 0.000 0.207 1145 K C 2.371 178.943 176.600 -0.048 0.000 1.049 1145 K CA 1.613 57.872 56.287 -0.046 0.000 0.931 1145 K CB -0.218 32.258 32.500 -0.040 0.000 0.714 1145 K HN 0.614 nan 8.250 nan 0.000 0.440 1146 S N 0.319 115.988 115.700 -0.052 0.000 2.428 1146 S HA -0.115 4.355 4.470 0.000 0.000 0.230 1146 S C 1.765 176.327 174.600 -0.063 0.000 1.014 1146 S CA 1.067 59.236 58.200 -0.050 0.000 0.957 1146 S CB -0.437 62.735 63.200 -0.047 0.000 0.784 1146 S HN 0.433 nan 8.310 nan 0.000 0.499 1147 I N -2.396 118.123 120.570 -0.087 0.000 3.956 1147 I HA 0.598 4.768 4.170 0.000 0.000 0.333 1147 I C 1.310 177.349 176.117 -0.130 0.000 1.302 1147 I CA 0.360 61.586 61.300 -0.124 0.000 1.122 1147 I CB -0.020 37.873 38.000 -0.179 0.000 1.013 1147 I HN 0.291 nan 8.210 nan 0.000 0.405 1148 G N 1.324 110.073 108.800 -0.085 0.000 2.147 1148 G HA2 -0.187 3.773 3.960 0.000 0.000 0.244 1148 G HA3 -0.187 3.773 3.960 0.000 0.000 0.244 1148 G C 0.427 175.313 174.900 -0.024 0.000 1.005 1148 G CA 0.023 45.093 45.100 -0.050 0.000 0.713 1148 G HN 0.993 nan 8.290 nan 0.000 0.515 1149 A N 0.282 123.080 122.820 -0.036 0.000 2.407 1149 A HA 0.706 5.026 4.320 0.000 0.000 0.248 1149 A C 1.074 178.671 177.584 0.021 0.000 1.082 1149 A CA 1.011 53.083 52.037 0.058 0.000 0.785 1149 A CB 0.323 19.382 19.000 0.098 0.000 1.020 1149 A HN 1.894 nan 8.150 nan 0.000 0.489 1150 T N 0.815 115.387 114.554 0.030 0.000 2.779 1150 T HA 0.480 4.830 4.350 0.000 0.000 0.296 1150 T C 0.053 174.687 174.700 -0.110 0.000 0.938 1150 T CA 0.096 62.169 62.100 -0.046 0.000 1.119 1150 T CB -0.174 68.681 68.868 -0.022 0.000 0.891 1150 T HN 0.545 nan 8.240 nan 0.000 0.526 1151 T N 4.772 119.193 114.554 -0.222 0.000 2.863 1151 T HA 0.445 4.795 4.350 0.000 0.000 0.285 1151 T C -0.819 173.643 174.700 -0.397 0.000 1.009 1151 T CA -0.757 61.224 62.100 -0.198 0.000 0.989 1151 T CB 0.951 69.764 68.868 -0.091 0.000 1.004 1151 T HN 0.733 nan 8.240 nan 0.000 0.455 1152 H N 0.803 119.887 119.070 0.023 0.000 2.538 1152 H HA 0.603 5.159 4.556 -0.000 0.000 0.353 1152 H C -1.069 174.270 175.328 0.019 0.000 1.109 1152 H CA -0.619 55.449 56.048 0.032 0.000 1.192 1152 H CB 1.985 31.767 29.762 0.033 0.000 1.555 1152 H HN 0.253 nan 8.280 nan 0.000 0.518 1153 V N 2.260 122.251 119.914 0.127 0.000 2.443 1153 V HA 0.647 4.767 4.120 0.000 0.000 0.293 1153 V C 0.413 176.549 176.094 0.071 0.000 1.021 1153 V CA -0.211 62.131 62.300 0.070 0.000 0.848 1153 V CB 1.272 33.118 31.823 0.038 0.000 0.998 1153 V HN 1.111 nan 8.190 nan 0.000 0.424 1154 G N 3.522 112.352 108.800 0.050 0.000 2.441 1154 G HA2 0.421 4.381 3.960 0.000 0.000 0.225 1154 G HA3 0.421 4.381 3.960 0.000 0.000 0.225 1154 G C -1.485 173.422 174.900 0.011 0.000 1.200 1154 G CA -0.337 44.785 45.100 0.037 0.000 0.947 1154 G HN 0.470 nan 8.290 nan 0.000 0.484 1155 V N 0.899 120.810 119.914 -0.005 0.000 2.481 1155 V HA 0.677 4.797 4.120 0.000 0.000 0.286 1155 V C 0.141 176.191 176.094 -0.074 0.000 1.042 1155 V CA -0.188 62.091 62.300 -0.036 0.000 0.928 1155 V CB 1.385 33.188 31.823 -0.034 0.000 0.986 1155 V HN 0.743 nan 8.190 nan 0.000 0.462 1156 T N 3.565 118.061 114.554 -0.096 0.000 2.856 1156 T HA 0.663 5.013 4.350 0.000 0.000 0.283 1156 T C -0.094 174.486 174.700 -0.200 0.000 1.008 1156 T CA -0.287 61.734 62.100 -0.131 0.000 0.997 1156 T CB 1.644 70.466 68.868 -0.075 0.000 0.992 1156 T HN 0.907 nan 8.240 nan 0.000 0.454 1157 A N 2.182 124.825 122.820 -0.295 0.000 2.276 1157 A HA 0.635 4.955 4.320 0.000 0.000 0.300 1157 A C 0.300 177.826 177.584 -0.097 0.000 1.235 1157 A CA -0.464 51.357 52.037 -0.360 0.000 0.867 1157 A CB 0.482 19.070 19.000 -0.688 0.000 1.137 1157 A HN 0.629 nan 8.150 nan 0.000 0.527 1158 S N 1.936 117.593 115.700 -0.072 0.000 2.520 1158 S HA 0.515 4.985 4.470 0.000 0.000 0.324 1158 S C -0.159 174.457 174.600 0.026 0.000 1.069 1158 S CA -0.316 57.883 58.200 -0.002 0.000 1.121 1158 S CB 0.296 63.487 63.200 -0.015 0.000 0.971 1158 S HN 1.051 nan 8.310 nan 0.000 0.463 1159 S N 3.409 119.128 115.700 0.031 0.000 2.472 1159 S HA 0.357 4.827 4.470 0.000 0.000 0.303 1159 S C 0.494 175.082 174.600 -0.020 0.000 1.099 1159 S CA -0.608 57.590 58.200 -0.003 0.000 1.077 1159 S CB 1.182 64.318 63.200 -0.107 0.000 1.031 1159 S HN 0.666 nan 8.310 nan 0.000 0.487 1160 D N 2.203 122.599 120.400 -0.007 0.000 2.350 1160 D HA 0.064 4.704 4.640 0.000 0.000 0.216 1160 D C 0.839 177.126 176.300 -0.022 0.000 0.968 1160 D CA 1.073 55.071 54.000 -0.003 0.000 0.894 1160 D CB 0.083 40.897 40.800 0.022 0.000 0.909 1160 D HN 0.745 nan 8.370 nan 0.000 0.520 1161 T N -3.974 110.534 114.554 -0.077 0.000 2.907 1161 T HA 0.300 4.650 4.350 0.000 0.000 0.292 1161 T C 0.460 175.106 174.700 -0.089 0.000 1.043 1161 T CA -0.913 61.156 62.100 -0.051 0.000 1.003 1161 T CB 1.276 70.101 68.868 -0.071 0.000 1.084 1161 T HN -0.107 nan 8.240 nan 0.000 0.483 1162 F N 0.226 120.051 119.950 -0.208 0.000 2.416 1162 F HA 0.218 4.745 4.527 0.000 0.000 0.296 1162 F C 0.854 176.322 175.800 -0.554 0.000 1.099 1162 F CA 0.627 58.389 58.000 -0.396 0.000 1.427 1162 F CB -0.031 38.688 39.000 -0.468 0.000 1.079 1162 F HN 0.686 nan 8.300 nan 0.000 0.536 1163 Y N 0.666 120.936 120.300 -0.050 0.000 2.414 1163 Y HA 0.164 4.714 4.550 0.000 0.000 0.248 1163 Y C -0.460 175.270 175.900 -0.283 0.000 1.054 1163 Y CA 0.365 58.388 58.100 -0.130 0.000 1.156 1163 Y CB -1.834 36.633 38.460 0.011 0.000 1.051 1163 Y HN -0.247 nan 8.280 nan 0.000 0.485 1164 P HA -0.111 nan 4.420 nan 0.000 0.217 1164 P C 1.466 178.493 177.300 -0.455 0.000 1.150 1164 P CA 2.241 65.203 63.100 -0.230 0.000 0.832 1164 P CB -0.252 31.366 31.700 -0.137 0.000 0.787 1165 G N -0.169 108.255 108.800 -0.627 0.000 2.509 1165 G HA2 -0.197 3.763 3.960 0.000 0.000 0.218 1165 G HA3 -0.197 3.763 3.960 0.000 0.000 0.218 1165 G C 1.337 175.825 174.900 -0.687 0.000 1.124 1165 G CA 0.285 44.768 45.100 -1.030 0.000 0.776 1165 G HN 0.381 nan 8.290 nan 0.000 0.547 1166 Q N -0.625 118.743 119.800 -0.720 0.000 2.188 1166 Q HA 0.218 4.558 4.340 0.000 0.000 0.212 1166 Q C 0.014 175.699 176.000 -0.526 0.000 0.846 1166 Q CA -0.285 54.851 55.803 -1.112 0.000 0.989 1166 Q CB 0.505 28.475 28.738 -1.281 0.000 1.114 1166 Q HN 0.556 nan 8.270 nan 0.000 0.488 1167 E N 1.569 121.577 120.200 -0.320 0.000 2.297 1167 E HA -0.234 4.116 4.350 0.000 0.000 0.228 1167 E C -0.873 175.567 176.600 -0.268 0.000 1.213 1167 E CA 0.162 56.425 56.400 -0.228 0.000 0.712 1167 E CB -0.351 29.366 29.700 0.029 0.000 1.202 1167 E HN 0.337 nan 8.360 nan 0.000 0.376 1168 R N 0.087 120.409 120.500 -0.298 0.000 2.265 1168 R HA 0.176 4.516 4.340 0.000 0.000 0.314 1168 R C 0.299 176.479 176.300 -0.200 0.000 1.053 1168 R CA -0.129 55.885 56.100 -0.143 0.000 0.931 1168 R CB 0.462 30.730 30.300 -0.054 0.000 1.024 1168 R HN 0.201 nan 8.270 nan 0.000 0.457 1169 Y N -0.305 120.029 120.300 0.057 0.000 2.458 1169 Y HA 0.022 4.572 4.550 -0.000 0.000 0.254 1169 Y C 0.703 176.633 175.900 0.051 0.000 1.120 1169 Y CA -0.032 58.097 58.100 0.048 0.000 1.282 1169 Y CB 0.475 38.953 38.460 0.029 0.000 1.109 1169 Y HN 0.496 nan 8.280 nan 0.000 0.526 1170 D N 1.460 121.976 120.400 0.194 0.000 2.558 1170 D HA 0.135 4.775 4.640 0.000 0.000 0.221 1170 D C -0.064 176.303 176.300 0.112 0.000 1.143 1170 D CA 0.154 54.241 54.000 0.145 0.000 1.010 1170 D CB -0.155 40.729 40.800 0.140 0.000 1.068 1170 D HN 0.238 nan 8.370 nan 0.000 0.511 1171 T N -1.688 112.900 114.554 0.056 0.000 2.804 1171 T HA 0.159 4.509 4.350 0.000 0.000 0.290 1171 T C 0.966 175.671 174.700 0.008 0.000 1.099 1171 T CA -0.833 61.253 62.100 -0.024 0.000 1.011 1171 T CB 0.359 69.190 68.868 -0.063 0.000 1.291 1171 T HN 0.146 nan 8.240 nan 0.000 0.523 1172 Y N 1.437 121.670 120.300 -0.112 0.000 2.114 1172 Y HA -0.179 4.371 4.550 0.000 0.000 0.282 1172 Y C 2.717 178.596 175.900 -0.035 0.000 1.165 1172 Y CA 2.735 60.792 58.100 -0.072 0.000 1.148 1172 Y CB -0.241 38.166 38.460 -0.089 0.000 0.972 1172 Y HN 0.743 nan 8.280 nan 0.000 0.504 1173 S N -1.134 114.470 115.700 -0.159 0.000 2.458 1173 S HA 0.178 4.648 4.470 0.000 0.000 0.223 1173 S C 1.750 176.290 174.600 -0.100 0.000 1.019 1173 S CA 0.543 58.621 58.200 -0.202 0.000 0.937 1173 S CB -0.243 62.936 63.200 -0.036 0.000 0.788 1173 S HN 1.002 nan 8.310 nan 0.000 0.511 1174 G N 2.012 110.797 108.800 -0.025 0.000 2.153 1174 G HA2 -0.299 3.661 3.960 0.000 0.000 0.252 1174 G HA3 -0.299 3.661 3.960 0.000 0.000 0.252 1174 G C -0.037 174.957 174.900 0.157 0.000 0.994 1174 G CA 0.427 45.564 45.100 0.061 0.000 0.698 1174 G HN 1.020 nan 8.290 nan 0.000 0.521 1175 R N -1.596 118.964 120.500 0.100 0.000 2.774 1175 R HA 0.766 5.106 4.340 0.000 0.000 0.272 1175 R C -1.506 174.807 176.300 0.021 0.000 1.000 1175 R CA -0.880 55.302 56.100 0.137 0.000 0.906 1175 R CB 1.885 32.244 30.300 0.097 0.000 1.227 1175 R HN 0.315 nan 8.270 nan 0.000 0.468 1176 V N 2.563 122.507 119.914 0.049 0.000 2.487 1176 V HA 0.263 4.383 4.120 0.000 0.000 0.298 1176 V C 0.194 176.349 176.094 0.102 0.000 1.028 1176 V CA -1.028 61.258 62.300 -0.023 0.000 0.860 1176 V CB 1.654 33.345 31.823 -0.219 0.000 0.991 1176 V HN 0.681 nan 8.190 nan 0.000 0.427 1177 V N 6.054 126.046 119.914 0.131 0.000 2.843 1177 V HA -0.048 4.072 4.120 0.000 0.000 0.305 1177 V C 1.989 178.192 176.094 0.182 0.000 1.120 1177 V CA 1.006 63.408 62.300 0.170 0.000 1.254 1177 V CB 0.638 32.594 31.823 0.222 0.000 0.901 1177 V HN 1.001 nan 8.190 nan 0.000 0.503 1178 R N 3.815 124.396 120.500 0.134 0.000 2.134 1178 R HA -0.288 4.052 4.340 0.000 0.000 0.248 1178 R C 1.959 178.309 176.300 0.083 0.000 1.143 1178 R CA 2.861 59.020 56.100 0.099 0.000 0.957 1178 R CB -0.661 29.686 30.300 0.077 0.000 0.867 1178 R HN 1.012 nan 8.270 nan 0.000 0.441 1179 H N -0.856 118.203 119.070 -0.017 0.000 2.390 1179 H HA -0.148 4.408 4.556 -0.000 0.000 0.298 1179 H C 1.266 176.407 175.328 -0.311 0.000 1.106 1179 H CA 2.358 58.299 56.048 -0.178 0.000 1.297 1179 H CB -0.243 29.368 29.762 -0.252 0.000 1.375 1179 H HN 0.297 nan 8.280 nan 0.000 0.509 1180 F N -0.057 119.874 119.950 -0.031 0.000 2.749 1180 F HA 0.219 4.746 4.527 0.000 0.000 0.300 1180 F C 1.040 176.809 175.800 -0.051 0.000 1.103 1180 F CA -0.182 57.773 58.000 -0.075 0.000 1.342 1180 F CB 0.249 39.256 39.000 0.012 0.000 1.098 1180 F HN -0.139 nan 8.300 nan 0.000 0.586 1181 K N 0.518 120.982 120.400 0.107 0.000 2.447 1181 K HA 0.225 4.545 4.320 0.000 0.000 0.281 1181 K C 1.188 177.809 176.600 0.035 0.000 1.031 1181 K CA 0.925 57.286 56.287 0.122 0.000 1.019 1181 K CB 0.147 32.715 32.500 0.114 0.000 0.918 1181 K HN 0.364 nan 8.250 nan 0.000 0.476 1182 G N 2.110 110.950 108.800 0.067 0.000 2.168 1182 G HA2 -0.348 3.612 3.960 0.000 0.000 0.263 1182 G HA3 -0.348 3.612 3.960 0.000 0.000 0.263 1182 G C 0.829 175.659 174.900 -0.116 0.000 0.977 1182 G CA 0.931 46.023 45.100 -0.015 0.000 0.659 1182 G HN 0.729 nan 8.290 nan 0.000 0.533 1183 S N -0.756 114.875 115.700 -0.114 0.000 2.406 1183 S HA 0.053 4.523 4.470 0.000 0.000 0.228 1183 S C 2.262 176.637 174.600 -0.375 0.000 1.020 1183 S CA 1.616 59.613 58.200 -0.338 0.000 0.965 1183 S CB -0.243 62.891 63.200 -0.110 0.000 0.798 1183 S HN 0.711 nan 8.310 nan 0.000 0.488 1184 M N 1.592 121.211 119.600 0.032 0.000 2.117 1184 M HA -0.090 4.390 4.480 0.000 0.000 0.262 1184 M C 2.368 178.681 176.300 0.022 0.000 1.065 1184 M CA 2.094 57.504 55.300 0.184 0.000 1.114 1184 M CB -0.293 32.479 32.600 0.287 0.000 1.361 1184 M HN 0.511 nan 8.290 nan 0.000 0.408 1185 E N -0.035 120.148 120.200 -0.027 0.000 2.118 1185 E HA -0.244 4.106 4.350 0.000 0.000 0.195 1185 E C 1.827 178.363 176.600 -0.106 0.000 0.992 1185 E CA 1.400 57.774 56.400 -0.045 0.000 0.804 1185 E CB -0.038 29.638 29.700 -0.040 0.000 0.741 1185 E HN 0.567 nan 8.360 nan 0.000 0.458 1186 E N -0.203 119.842 120.200 -0.258 0.000 2.051 1186 E HA -0.183 4.167 4.350 0.000 0.000 0.192 1186 E C 1.872 178.353 176.600 -0.198 0.000 0.991 1186 E CA 1.346 57.545 56.400 -0.335 0.000 0.799 1186 E CB -0.303 29.049 29.700 -0.580 0.000 0.748 1186 E HN 0.503 nan 8.360 nan 0.000 0.449 1187 W N 1.329 122.620 121.300 -0.015 0.000 2.342 1187 W HA -0.186 4.474 4.660 -0.000 0.000 0.297 1187 W C 2.581 179.060 176.519 -0.067 0.000 1.213 1187 W CA 0.256 57.568 57.345 -0.055 0.000 1.251 1187 W CB -0.354 29.034 29.460 -0.120 0.000 1.136 1187 W HN 0.192 nan 8.180 nan 0.000 0.526 1188 Q N 0.626 120.503 119.800 0.129 0.000 2.045 1188 Q HA -0.238 4.102 4.340 0.000 0.000 0.206 1188 Q C 2.497 178.530 176.000 0.056 0.000 0.991 1188 Q CA 2.440 58.281 55.803 0.063 0.000 0.851 1188 Q CB -0.578 28.182 28.738 0.036 0.000 0.911 1188 Q HN 0.298 nan 8.270 nan 0.000 0.418 1189 A N -0.094 122.747 122.820 0.035 0.000 2.019 1189 A HA -0.146 4.174 4.320 0.000 0.000 0.219 1189 A C 1.794 179.406 177.584 0.046 0.000 1.164 1189 A CA 1.292 53.344 52.037 0.026 0.000 0.644 1189 A CB -0.352 18.647 19.000 -0.003 0.000 0.805 1189 A HN 0.394 nan 8.150 nan 0.000 0.449 1190 M N -1.335 118.313 119.600 0.081 0.000 2.561 1190 M HA 0.172 4.652 4.480 0.000 0.000 0.238 1190 M C 1.292 177.644 176.300 0.087 0.000 1.131 1190 M CA 0.747 56.108 55.300 0.101 0.000 1.046 1190 M CB 0.275 32.982 32.600 0.177 0.000 1.532 1190 M HN 0.612 nan 8.290 nan 0.000 0.497 1191 G N 0.574 109.420 108.800 0.076 0.000 2.157 1191 G HA2 -0.202 3.758 3.960 0.000 0.000 0.248 1191 G HA3 -0.202 3.758 3.960 0.000 0.000 0.248 1191 G C 0.075 175.002 174.900 0.046 0.000 0.979 1191 G CA -0.210 44.929 45.100 0.065 0.000 0.650 1191 G HN 0.305 nan 8.290 nan 0.000 0.529 1192 V N 1.575 121.513 119.914 0.040 0.000 2.655 1192 V HA 0.224 4.344 4.120 0.000 0.000 0.300 1192 V C 1.843 177.893 176.094 -0.074 0.000 1.044 1192 V CA 1.111 63.393 62.300 -0.030 0.000 1.095 1192 V CB 1.289 33.079 31.823 -0.054 0.000 0.952 1192 V HN 0.396 nan 8.190 nan 0.000 0.485 1193 M N 3.160 122.700 119.600 -0.101 0.000 2.287 1193 M HA 0.106 4.586 4.480 0.000 0.000 0.266 1193 M C 0.588 176.788 176.300 -0.166 0.000 1.079 1193 M CA 0.989 56.213 55.300 -0.127 0.000 1.146 1193 M CB 0.039 32.582 32.600 -0.095 0.000 1.374 1193 M HN 0.961 nan 8.290 nan 0.000 0.435 1194 N N -1.700 116.881 118.700 -0.197 0.000 3.185 1194 N HA 0.137 4.877 4.740 0.000 0.000 0.238 1194 N C -1.990 173.370 175.510 -0.249 0.000 1.451 1194 N CA -0.682 52.259 53.050 -0.182 0.000 0.888 1194 N CB 1.038 39.470 38.487 -0.091 0.000 1.413 1194 N HN 0.006 nan 8.380 nan 0.000 0.511 1195 Y N -0.323 119.926 120.300 -0.085 0.000 2.360 1195 Y HA 0.468 5.018 4.550 0.000 0.000 0.337 1195 Y C 0.316 176.161 175.900 -0.091 0.000 1.039 1195 Y CA -0.308 57.729 58.100 -0.106 0.000 1.109 1195 Y CB 1.687 40.067 38.460 -0.134 0.000 1.201 1195 Y HN 0.781 nan 8.280 nan 0.000 0.458 1196 E N 0.366 120.631 120.200 0.108 0.000 2.421 1196 E HA 0.457 4.807 4.350 0.000 0.000 0.265 1196 E C -1.041 175.583 176.600 0.040 0.000 0.990 1196 E CA -0.797 55.637 56.400 0.057 0.000 0.874 1196 E CB 1.067 30.788 29.700 0.035 0.000 1.646 1196 E HN 0.540 nan 8.360 nan 0.000 0.451 1197 M N -0.431 119.188 119.600 0.031 0.000 2.347 1197 M HA 0.348 4.828 4.480 0.000 0.000 0.324 1197 M C -0.120 176.188 176.300 0.014 0.000 1.028 1197 M CA 0.262 55.574 55.300 0.021 0.000 0.988 1197 M CB 0.597 33.214 32.600 0.029 0.000 1.528 1197 M HN 0.532 nan 8.290 nan 0.000 0.550 1198 E N -0.890 119.316 120.200 0.011 0.000 2.505 1198 E HA 0.055 4.405 4.350 0.000 0.000 0.212 1198 E C 1.835 178.430 176.600 -0.008 0.000 0.825 1198 E CA 0.604 57.006 56.400 0.002 0.000 1.333 1198 E CB 0.363 30.067 29.700 0.006 0.000 1.319 1198 E HN 0.301 nan 8.360 nan 0.000 0.658 1199 S N 0.993 116.690 115.700 -0.005 0.000 2.383 1199 S HA -0.153 4.317 4.470 0.000 0.000 0.229 1199 S C 2.223 176.814 174.600 -0.014 0.000 1.030 1199 S CA 1.081 59.274 58.200 -0.011 0.000 1.002 1199 S CB -0.352 62.843 63.200 -0.008 0.000 0.829 1199 S HN 0.236 nan 8.310 nan 0.000 0.467 1200 A N 1.748 124.565 122.820 -0.006 0.000 1.908 1200 A HA -0.057 4.263 4.320 0.000 0.000 0.218 1200 A C 2.460 180.047 177.584 0.005 0.000 1.181 1200 A CA 2.200 54.242 52.037 0.008 0.000 0.627 1200 A CB -1.695 17.317 19.000 0.020 0.000 0.818 1200 A HN 0.571 nan 8.150 nan 0.000 0.445 1201 T N -0.102 114.448 114.554 -0.008 0.000 2.737 1201 T HA -0.103 4.247 4.350 0.000 0.000 0.265 1201 T C 1.868 176.489 174.700 -0.131 0.000 1.038 1201 T CA 1.462 63.543 62.100 -0.032 0.000 1.144 1201 T CB -0.399 68.461 68.868 -0.012 0.000 0.866 1201 T HN 0.340 nan 8.240 nan 0.000 0.434 1202 L N 1.276 122.428 121.223 -0.118 0.000 1.970 1202 L HA -0.019 4.321 4.340 0.000 0.000 0.212 1202 L C 2.220 178.994 176.870 -0.159 0.000 1.071 1202 L CA 1.744 56.481 54.840 -0.172 0.000 0.751 1202 L CB -0.825 41.169 42.059 -0.107 0.000 0.889 1202 L HN 0.242 nan 8.230 nan 0.000 0.432 1203 L N -1.160 120.020 121.223 -0.072 0.000 2.079 1203 L HA -0.219 4.121 4.340 0.000 0.000 0.210 1203 L C 2.351 179.214 176.870 -0.010 0.000 1.081 1203 L CA 1.791 56.617 54.840 -0.024 0.000 0.752 1203 L CB -1.252 40.817 42.059 0.017 0.000 0.896 1203 L HN 0.346 nan 8.230 nan 0.000 0.433 1204 T N 0.372 114.912 114.554 -0.023 0.000 2.770 1204 T HA -0.168 4.182 4.350 0.000 0.000 0.263 1204 T C 1.876 176.469 174.700 -0.178 0.000 1.039 1204 T CA 1.718 63.822 62.100 0.006 0.000 1.142 1204 T CB -0.187 68.710 68.868 0.049 0.000 0.868 1204 T HN 0.445 nan 8.240 nan 0.000 0.435 1205 M N 0.364 119.718 119.600 -0.410 0.000 2.175 1205 M HA -0.040 4.440 4.480 0.000 0.000 0.264 1205 M C 2.231 178.260 176.300 -0.452 0.000 1.063 1205 M CA 1.561 56.374 55.300 -0.812 0.000 1.119 1205 M CB -1.099 30.513 32.600 -1.648 0.000 1.377 1205 M HN 0.189 nan 8.290 nan 0.000 0.415 1206 C N 1.482 120.604 119.300 -0.296 0.000 2.489 1206 C HA 0.128 4.588 4.460 0.000 0.000 0.279 1206 C C 3.281 178.255 174.990 -0.026 0.000 1.266 1206 C CA 1.024 59.955 59.018 -0.146 0.000 1.707 1206 C CB -1.300 26.385 27.740 -0.091 0.000 2.059 1206 C HN 0.766 nan 8.230 nan 0.000 0.481 1207 A N 0.992 123.834 122.820 0.037 0.000 2.070 1207 A HA -0.133 4.187 4.320 0.000 0.000 0.220 1207 A C 2.150 179.848 177.584 0.189 0.000 1.159 1207 A CA 2.141 54.277 52.037 0.164 0.000 0.656 1207 A CB -0.578 18.599 19.000 0.296 0.000 0.800 1207 A HN 0.726 nan 8.150 nan 0.000 0.453 1208 S N -2.003 113.694 115.700 -0.005 0.000 2.556 1208 S HA 0.176 4.646 4.470 0.000 0.000 0.216 1208 S C 0.867 175.439 174.600 -0.047 0.000 0.970 1208 S CA 0.185 58.304 58.200 -0.135 0.000 0.912 1208 S CB 0.059 62.944 63.200 -0.525 0.000 0.790 1208 S HN 0.623 nan 8.310 nan 0.000 0.504 1209 Q N 0.324 120.114 119.800 -0.017 0.000 2.084 1209 Q HA 0.351 4.691 4.340 0.000 0.000 0.230 1209 Q C 0.670 176.692 176.000 0.036 0.000 0.806 1209 Q CA 0.004 55.812 55.803 0.008 0.000 1.083 1209 Q CB 0.991 29.722 28.738 -0.012 0.000 1.208 1209 Q HN 0.602 nan 8.270 nan 0.000 0.462 1210 G N 1.453 110.286 108.800 0.054 0.000 2.203 1210 G HA2 -0.286 3.674 3.960 0.000 0.000 0.263 1210 G HA3 -0.286 3.674 3.960 0.000 0.000 0.263 1210 G C -0.015 174.931 174.900 0.077 0.000 1.012 1210 G CA 0.340 45.480 45.100 0.067 0.000 0.749 1210 G HN 0.287 nan 8.290 nan 0.000 0.512 1211 L N -0.573 120.700 121.223 0.083 0.000 2.334 1211 L HA 0.615 4.955 4.340 0.000 0.000 0.275 1211 L C 1.025 177.977 176.870 0.138 0.000 1.036 1211 L CA -1.066 53.857 54.840 0.138 0.000 0.807 1211 L CB 1.199 43.372 42.059 0.190 0.000 1.231 1211 L HN 0.047 nan 8.230 nan 0.000 0.438 1212 R N 1.754 122.349 120.500 0.159 0.000 2.312 1212 R HA 0.742 5.082 4.340 0.000 0.000 0.311 1212 R C -0.711 175.693 176.300 0.174 0.000 1.004 1212 R CA -0.441 55.736 56.100 0.129 0.000 0.902 1212 R CB 1.599 31.950 30.300 0.085 0.000 1.073 1212 R HN 0.729 nan 8.270 nan 0.000 0.457 1213 A N 1.512 124.408 122.820 0.127 0.000 2.475 1213 A HA 0.847 5.167 4.320 0.000 0.000 0.301 1213 A C -0.750 176.879 177.584 0.074 0.000 1.059 1213 A CA -0.668 51.444 52.037 0.125 0.000 0.710 1213 A CB 2.241 21.291 19.000 0.083 0.000 1.288 1213 A HN 0.760 nan 8.150 nan 0.000 0.408 1214 G N 0.367 109.206 108.800 0.066 0.000 2.672 1214 G HA2 0.627 4.587 3.960 0.000 0.000 0.292 1214 G HA3 0.627 4.587 3.960 0.000 0.000 0.292 1214 G C -1.337 173.583 174.900 0.033 0.000 1.375 1214 G CA -0.451 44.669 45.100 0.035 0.000 0.890 1214 G HN 0.577 nan 8.290 nan 0.000 0.476 1215 M N 1.301 120.912 119.600 0.019 0.000 2.326 1215 M HA 0.553 5.033 4.480 0.000 0.000 0.292 1215 M C -1.607 174.701 176.300 0.012 0.000 1.081 1215 M CA -0.767 54.544 55.300 0.018 0.000 0.919 1215 M CB 1.823 34.431 32.600 0.013 0.000 1.634 1215 M HN 0.499 nan 8.290 nan 0.000 0.451 1216 V N 3.161 123.084 119.914 0.015 0.000 2.841 1216 V HA 0.992 5.112 4.120 0.000 0.000 0.310 1216 V C -1.582 174.524 176.094 0.019 0.000 1.090 1216 V CA -0.236 62.072 62.300 0.015 0.000 0.930 1216 V CB 2.030 33.859 31.823 0.010 0.000 1.014 1216 V HN 1.008 nan 8.190 nan 0.000 0.425 1217 A N 3.792 126.626 122.820 0.022 0.000 2.572 1217 A HA 0.935 5.255 4.320 0.000 0.000 0.295 1217 A C -0.262 177.339 177.584 0.029 0.000 1.072 1217 A CA -0.143 51.908 52.037 0.023 0.000 0.691 1217 A CB 1.894 20.905 19.000 0.019 0.000 1.291 1217 A HN 1.606 nan 8.150 nan 0.000 0.404 1218 G N -0.146 108.670 108.800 0.028 0.000 2.371 1218 G HA2 0.532 4.492 3.960 0.000 0.000 0.326 1218 G HA3 0.532 4.492 3.960 0.000 0.000 0.326 1218 G C -0.614 174.296 174.900 0.017 0.000 1.127 1218 G CA -0.413 44.704 45.100 0.028 0.000 0.885 1218 G HN 0.931 nan 8.290 nan 0.000 0.477 1219 V N 3.190 123.112 119.914 0.013 0.000 2.427 1219 V HA 0.104 4.224 4.120 0.000 0.000 0.268 1219 V C 1.277 177.368 176.094 -0.003 0.000 1.046 1219 V CA 0.020 62.321 62.300 0.001 0.000 0.970 1219 V CB 0.545 32.363 31.823 -0.009 0.000 1.001 1219 V HN 0.759 nan 8.190 nan 0.000 0.476 1220 I N 3.524 124.095 120.570 0.002 0.000 3.708 1220 I HA 0.433 4.603 4.170 0.000 0.000 0.302 1220 I C 0.429 176.549 176.117 0.005 0.000 1.255 1220 I CA 0.572 61.874 61.300 0.003 0.000 1.362 1220 I CB 0.712 38.719 38.000 0.012 0.000 1.100 1220 I HN 0.410 nan 8.210 nan 0.000 0.434 1221 V N 1.082 120.998 119.914 0.003 0.000 3.087 1221 V HA 0.451 4.571 4.120 0.000 0.000 0.306 1221 V C -1.675 174.413 176.094 -0.009 0.000 1.187 1221 V CA -0.657 61.644 62.300 0.003 0.000 0.999 1221 V CB 2.386 34.218 31.823 0.015 0.000 1.049 1221 V HN 0.334 nan 8.190 nan 0.000 0.431 1222 N N 3.941 122.635 118.700 -0.010 0.000 2.446 1222 N HA 0.363 5.103 4.740 0.000 0.000 0.265 1222 N C 0.611 176.119 175.510 -0.004 0.000 0.975 1222 N CA -0.593 52.445 53.050 -0.019 0.000 0.928 1222 N CB 1.630 40.099 38.487 -0.030 0.000 1.160 1222 N HN 0.563 nan 8.380 nan 0.000 0.495 1223 R N 0.713 121.215 120.500 0.003 0.000 2.285 1223 R HA -0.053 4.287 4.340 0.000 0.000 0.213 1223 R C 1.361 177.677 176.300 0.026 0.000 1.068 1223 R CA 0.880 56.993 56.100 0.023 0.000 1.004 1223 R CB -0.688 29.645 30.300 0.055 0.000 0.873 1223 R HN 0.639 nan 8.270 nan 0.000 0.467 1224 T N -1.571 112.990 114.554 0.012 0.000 3.215 1224 T HA 0.004 4.354 4.350 0.000 0.000 0.254 1224 T C 1.306 176.014 174.700 0.014 0.000 1.149 1224 T CA 0.389 62.497 62.100 0.014 0.000 1.042 1224 T CB 0.140 69.010 68.868 0.004 0.000 0.966 1224 T HN 0.344 nan 8.240 nan 0.000 0.534 1225 Q N -0.874 118.935 119.800 0.014 0.000 2.215 1225 Q HA 0.352 4.692 4.340 0.000 0.000 0.257 1225 Q C 0.197 176.209 176.000 0.021 0.000 0.792 1225 Q CA -0.183 55.629 55.803 0.015 0.000 0.958 1225 Q CB 0.842 29.586 28.738 0.011 0.000 1.158 1225 Q HN 0.487 nan 8.270 nan 0.000 0.490 1226 Q N -0.297 119.517 119.800 0.024 0.000 2.435 1226 Q HA 0.292 4.632 4.340 0.000 0.000 0.282 1226 Q C -0.451 175.566 176.000 0.029 0.000 1.020 1226 Q CA -0.211 55.610 55.803 0.029 0.000 0.820 1226 Q CB 2.795 31.549 28.738 0.027 0.000 1.436 1226 Q HN 0.053 nan 8.270 nan 0.000 0.395 1227 E N 0.745 120.968 120.200 0.039 0.000 2.057 1227 E HA 0.112 4.462 4.350 0.000 0.000 0.191 1227 E C 0.147 176.764 176.600 0.028 0.000 0.959 1227 E CA 0.399 56.813 56.400 0.024 0.000 0.828 1227 E CB 0.509 30.245 29.700 0.059 0.000 0.800 1227 E HN 0.360 nan 8.360 nan 0.000 0.460 1228 I N 3.381 123.999 120.570 0.080 0.000 2.371 1228 I HA 0.151 4.321 4.170 0.000 0.000 0.290 1228 I C -1.900 174.264 176.117 0.079 0.000 1.028 1228 I CA -2.160 59.209 61.300 0.115 0.000 1.345 1228 I CB 0.138 38.220 38.000 0.136 0.000 1.407 1228 I HN -0.043 nan 8.210 nan 0.000 0.501 1235 K N 0.773 121.156 120.400 -0.028 0.000 2.283 1235 K HA -0.014 4.306 4.320 0.000 0.000 0.202 1235 K C 1.543 178.129 176.600 -0.024 0.000 1.048 1235 K CA 1.460 57.734 56.287 -0.022 0.000 0.948 1235 K CB 0.089 32.578 32.500 -0.018 0.000 0.742 1235 K HN 0.516 nan 8.250 nan 0.000 0.458 1236 Q N -0.639 119.137 119.800 -0.041 0.000 2.389 1236 Q HA -0.045 4.295 4.340 0.000 0.000 0.204 1236 Q C 1.362 177.297 176.000 -0.109 0.000 0.944 1236 Q CA 0.991 56.762 55.803 -0.054 0.000 0.908 1236 Q CB 0.458 29.151 28.738 -0.074 0.000 1.002 1236 Q HN 0.317 nan 8.270 nan 0.000 0.493 1237 T N 1.070 115.560 114.554 -0.108 0.000 2.770 1237 T HA -0.154 4.196 4.350 0.000 0.000 0.263 1237 T C 1.574 176.269 174.700 -0.008 0.000 1.039 1237 T CA 1.556 63.590 62.100 -0.111 0.000 1.142 1237 T CB -0.056 68.767 68.868 -0.074 0.000 0.868 1237 T HN 0.539 nan 8.240 nan 0.000 0.435 1238 E N 0.827 121.027 120.200 0.000 0.000 2.274 1238 E HA 0.029 4.379 4.350 0.000 0.000 0.194 1238 E C 2.228 178.849 176.600 0.035 0.000 0.996 1238 E CA 0.919 57.330 56.400 0.019 0.000 0.840 1238 E CB -0.293 29.409 29.700 0.003 0.000 0.772 1238 E HN 0.163 nan 8.360 nan 0.000 0.491 1239 S N -0.136 115.589 115.700 0.042 0.000 2.399 1239 S HA -0.161 4.309 4.470 0.000 0.000 0.231 1239 S C 1.683 176.359 174.600 0.126 0.000 1.022 1239 S CA 0.997 59.235 58.200 0.063 0.000 0.983 1239 S CB -0.370 62.867 63.200 0.062 0.000 0.803 1239 S HN 0.466 nan 8.310 nan 0.000 0.480 1240 H N 0.083 119.145 119.070 -0.012 0.000 2.284 1240 H HA -0.009 4.547 4.556 -0.000 0.000 0.304 1240 H C 2.494 177.815 175.328 -0.012 0.000 1.069 1240 H CA 1.059 57.100 56.048 -0.011 0.000 1.327 1240 H CB -0.180 29.578 29.762 -0.007 0.000 1.387 1240 H HN 0.465 nan 8.280 nan 0.000 0.498 1241 A N 0.629 123.529 122.820 0.133 0.000 1.908 1241 A HA -0.154 4.166 4.320 0.000 0.000 0.218 1241 A C 2.672 180.272 177.584 0.027 0.000 1.181 1241 A CA 1.686 53.759 52.037 0.060 0.000 0.627 1241 A CB -0.905 18.125 19.000 0.049 0.000 0.818 1241 A HN 0.215 nan 8.150 nan 0.000 0.445 1242 V N -0.250 119.678 119.914 0.023 0.000 2.343 1242 V HA -0.268 3.852 4.120 0.000 0.000 0.247 1242 V C 2.503 178.592 176.094 -0.009 0.000 1.051 1242 V CA 2.446 64.748 62.300 0.002 0.000 1.036 1242 V CB -0.662 31.157 31.823 -0.007 0.000 0.654 1242 V HN 0.591 nan 8.190 nan 0.000 0.451 1243 K N -0.141 120.254 120.400 -0.010 0.000 2.044 1243 K HA -0.169 4.151 4.320 0.000 0.000 0.210 1243 K C 1.945 178.521 176.600 -0.040 0.000 1.049 1243 K CA 1.805 58.073 56.287 -0.032 0.000 0.927 1243 K CB -0.347 32.122 32.500 -0.053 0.000 0.713 1243 K HN 0.404 nan 8.250 nan 0.000 0.443 1244 I N -0.348 120.199 120.570 -0.039 0.000 2.226 1244 I HA -0.266 3.904 4.170 0.000 0.000 0.245 1244 I C 2.183 178.284 176.117 -0.027 0.000 1.100 1244 I CA 0.867 62.144 61.300 -0.039 0.000 1.374 1244 I CB -0.171 37.811 38.000 -0.030 0.000 1.057 1244 I HN 0.049 nan 8.210 nan 0.000 0.413 1245 V N 0.171 120.075 119.914 -0.016 0.000 2.453 1245 V HA -0.181 3.939 4.120 0.000 0.000 0.247 1245 V C 2.345 178.429 176.094 -0.017 0.000 1.048 1245 V CA 1.507 63.800 62.300 -0.012 0.000 1.049 1245 V CB 0.227 32.050 31.823 -0.001 0.000 0.672 1245 V HN 0.199 nan 8.190 nan 0.000 0.457 1246 V N 0.118 120.021 119.914 -0.020 0.000 2.295 1246 V HA -0.206 3.914 4.120 0.000 0.000 0.246 1246 V C 2.544 178.623 176.094 -0.025 0.000 1.049 1246 V CA 2.278 64.565 62.300 -0.022 0.000 1.024 1246 V CB -0.678 31.131 31.823 -0.024 0.000 0.648 1246 V HN 0.657 nan 8.190 nan 0.000 0.447 1247 E N 0.776 120.958 120.200 -0.030 0.000 2.153 1247 E HA -0.157 4.193 4.350 0.000 0.000 0.194 1247 E C 2.067 178.647 176.600 -0.033 0.000 0.988 1247 E CA 1.578 57.958 56.400 -0.033 0.000 0.811 1247 E CB -0.421 29.255 29.700 -0.041 0.000 0.746 1247 E HN 0.521 nan 8.360 nan 0.000 0.466 1248 A N 0.769 123.569 122.820 -0.033 0.000 1.898 1248 A HA 0.028 4.348 4.320 0.000 0.000 0.216 1248 A C 2.462 180.027 177.584 -0.031 0.000 1.181 1248 A CA 1.874 53.890 52.037 -0.035 0.000 0.620 1248 A CB -1.038 17.943 19.000 -0.033 0.000 0.819 1248 A HN 0.374 nan 8.150 nan 0.000 0.442 1249 A N -0.177 122.627 122.820 -0.026 0.000 1.892 1249 A HA -0.247 4.073 4.320 0.000 0.000 0.218 1249 A C 2.212 179.780 177.584 -0.026 0.000 1.188 1249 A CA 1.978 53.999 52.037 -0.026 0.000 0.631 1249 A CB -0.567 18.420 19.000 -0.023 0.000 0.822 1249 A HN 0.528 nan 8.150 nan 0.000 0.447 1250 R N -0.794 119.691 120.500 -0.025 0.000 2.113 1250 R HA -0.178 4.162 4.340 0.000 0.000 0.244 1250 R C 2.346 178.632 176.300 -0.023 0.000 1.142 1250 R CA 2.153 58.239 56.100 -0.023 0.000 0.953 1250 R CB -0.225 30.061 30.300 -0.023 0.000 0.860 1250 R HN 0.547 nan 8.270 nan 0.000 0.438 1251 R N -0.341 120.143 120.500 -0.027 0.000 2.236 1251 R HA 0.013 4.353 4.340 0.000 0.000 0.208 1251 R C 1.496 177.781 176.300 -0.026 0.000 1.036 1251 R CA 0.639 56.723 56.100 -0.027 0.000 1.001 1251 R CB 0.147 30.427 30.300 -0.034 0.000 0.896 1251 R HN 0.224 nan 8.270 nan 0.000 0.464 1252 L N 0.291 121.498 121.223 -0.027 0.000 2.607 1252 L HA 0.192 4.532 4.340 0.000 0.000 0.228 1252 L C 0.479 177.335 176.870 -0.023 0.000 1.123 1252 L CA -0.191 54.634 54.840 -0.025 0.000 0.890 1252 L CB 0.110 42.153 42.059 -0.028 0.000 1.103 1252 L HN 0.063 nan 8.230 nan 0.000 0.468 1253 L N 0.000 121.209 121.223 -0.023 0.000 2.949 1253 L HA 0.000 4.340 4.340 0.000 0.000 0.249 1253 L CA 0.000 54.827 54.840 -0.022 0.000 0.813 1253 L CB 0.000 42.047 42.059 -0.020 0.000 0.961 1253 L HN 0.000 nan 8.230 nan 0.000 0.502