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 2ho1_1_B DATA FIRST_RESID 1032 DATA SEQUENCE GRDEARDAYI QLGLGYLQRG NTEQAKVPLR KALEIDPSSA DAHAALAVVF DATA SEQUENCE QTEXEPKLAD EEYRKALASD SRNARVLNNY GGFLYEQKRY EEAYQRLLEA DATA SEQUENCE SQDTLYPERS RVFENLGLVS LQXKKPAQAK EYFEKSLRLN RNQPSVALEX DATA SEQUENCE ADLLYKEREY VPARQYYDLF AQGGGQNARS LLLGIRLAKV FEDRDTAASY DATA SEQUENCE GLQLKRLYPG SLEYQEFQAE K 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 1032 G HA2 0.000 nan 3.960 nan 0.000 0.244 1032 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1032 G C 0.000 174.907 174.900 0.011 0.000 0.946 1032 G CA 0.000 45.108 45.100 0.014 0.000 0.502 1033 R N -0.470 120.039 120.500 0.014 0.000 2.709 1033 R HA 0.447 4.787 4.340 -0.000 0.000 0.270 1033 R C -0.540 175.764 176.300 0.007 0.000 1.038 1033 R CA 0.183 56.287 56.100 0.007 0.000 0.872 1033 R CB 0.657 30.958 30.300 0.002 0.000 1.259 1033 R HN 0.242 nan 8.270 nan 0.000 0.473 1034 D N 1.012 121.412 120.400 -0.000 0.000 2.182 1034 D HA -0.135 4.505 4.640 -0.000 0.000 0.201 1034 D C 0.697 176.990 176.300 -0.012 0.000 0.986 1034 D CA 1.576 55.574 54.000 -0.004 0.000 0.847 1034 D CB 0.290 41.087 40.800 -0.006 0.000 0.942 1034 D HN 0.580 nan 8.370 nan 0.000 0.467 1035 E N 0.165 120.353 120.200 -0.019 0.000 2.051 1035 E HA -0.155 4.195 4.350 -0.000 0.000 0.192 1035 E C 2.108 178.671 176.600 -0.061 0.000 0.991 1035 E CA 0.996 57.373 56.400 -0.039 0.000 0.799 1035 E CB -0.058 29.618 29.700 -0.040 0.000 0.748 1035 E HN 0.232 nan 8.360 nan 0.000 0.449 1036 A N 1.627 124.421 122.820 -0.044 0.000 1.858 1036 A HA -0.238 4.081 4.320 -0.000 0.000 0.216 1036 A C 2.117 179.709 177.584 0.012 0.000 1.190 1036 A CA 1.685 53.687 52.037 -0.058 0.000 0.617 1036 A CB -0.579 18.447 19.000 0.043 0.000 0.827 1036 A HN 0.116 nan 8.150 nan 0.000 0.443 1037 R N -0.428 120.115 120.500 0.072 0.000 2.094 1037 R HA -0.208 4.132 4.340 -0.000 0.000 0.239 1037 R C 1.539 177.866 176.300 0.045 0.000 1.137 1037 R CA 2.149 58.305 56.100 0.093 0.000 0.943 1037 R CB -0.507 29.813 30.300 0.033 0.000 0.850 1037 R HN 0.469 nan 8.270 nan 0.000 0.433 1038 D N 0.124 120.520 120.400 -0.008 0.000 2.144 1038 D HA -0.119 4.520 4.640 -0.000 0.000 0.199 1038 D C 1.752 178.015 176.300 -0.062 0.000 0.984 1038 D CA 1.441 55.423 54.000 -0.029 0.000 0.834 1038 D CB -0.301 40.480 40.800 -0.032 0.000 0.955 1038 D HN 0.412 nan 8.370 nan 0.000 0.465 1039 A N 0.272 123.019 122.820 -0.122 0.000 1.883 1039 A HA -0.226 4.094 4.320 -0.000 0.000 0.217 1039 A C 2.040 179.497 177.584 -0.213 0.000 1.186 1039 A CA 1.216 53.127 52.037 -0.210 0.000 0.624 1039 A CB -1.082 17.717 19.000 -0.334 0.000 0.822 1039 A HN 0.213 nan 8.150 nan 0.000 0.444 1040 Y N -0.204 120.049 120.300 -0.079 0.000 2.224 1040 Y HA -0.116 4.434 4.550 -0.000 0.000 0.289 1040 Y C 2.195 178.029 175.900 -0.110 0.000 1.146 1040 Y CA 1.037 59.080 58.100 -0.095 0.000 1.182 1040 Y CB -0.530 37.882 38.460 -0.079 0.000 0.983 1040 Y HN 0.236 nan 8.280 nan 0.000 0.524 1041 I N -0.281 120.318 120.570 0.048 0.000 2.226 1041 I HA -0.353 3.817 4.170 -0.000 0.000 0.245 1041 I C 2.172 178.261 176.117 -0.046 0.000 1.100 1041 I CA 1.521 62.813 61.300 -0.013 0.000 1.374 1041 I CB -0.408 37.579 38.000 -0.022 0.000 1.057 1041 I HN 0.276 nan 8.210 nan 0.000 0.413 1042 Q N 0.214 119.977 119.800 -0.062 0.000 2.167 1042 Q HA -0.155 4.185 4.340 -0.000 0.000 0.202 1042 Q C 2.392 178.312 176.000 -0.134 0.000 0.970 1042 Q CA 1.116 56.870 55.803 -0.081 0.000 0.855 1042 Q CB -0.086 28.605 28.738 -0.079 0.000 0.911 1042 Q HN 0.540 nan 8.270 nan 0.000 0.438 1043 L N 0.256 121.379 121.223 -0.167 0.000 1.994 1043 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 1043 L C 2.273 178.899 176.870 -0.408 0.000 1.071 1043 L CA 1.495 56.145 54.840 -0.317 0.000 0.745 1043 L CB -0.764 41.154 42.059 -0.235 0.000 0.892 1043 L HN 0.361 nan 8.230 nan 0.000 0.431 1044 G N -0.174 108.507 108.800 -0.199 0.000 2.446 1044 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.217 1044 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.217 1044 G C 1.548 176.408 174.900 -0.066 0.000 1.168 1044 G CA 0.880 45.914 45.100 -0.110 0.000 0.771 1044 G HN 0.309 nan 8.290 nan 0.000 0.551 1045 L N 0.771 121.952 121.223 -0.070 0.000 1.970 1045 L HA -0.053 4.287 4.340 -0.000 0.000 0.212 1045 L C 3.261 180.125 176.870 -0.010 0.000 1.071 1045 L CA 1.286 56.107 54.840 -0.031 0.000 0.751 1045 L CB -1.098 40.943 42.059 -0.030 0.000 0.889 1045 L HN 0.335 nan 8.230 nan 0.000 0.432 1046 G N -0.852 107.915 108.800 -0.055 0.000 2.547 1046 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.221 1046 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.221 1046 G C 1.352 176.328 174.900 0.127 0.000 1.140 1046 G CA 0.985 46.077 45.100 -0.013 0.000 0.760 1046 G HN 0.227 nan 8.290 nan 0.000 0.583 1047 Y N -0.182 120.112 120.300 -0.009 0.000 2.163 1047 Y HA 0.064 4.614 4.550 -0.000 0.000 0.288 1047 Y C 2.634 178.524 175.900 -0.016 0.000 1.136 1047 Y CA 0.426 58.519 58.100 -0.012 0.000 1.147 1047 Y CB -1.206 37.245 38.460 -0.017 0.000 0.987 1047 Y HN 0.184 nan 8.280 nan 0.000 0.509 1048 L N 0.864 122.179 121.223 0.153 0.000 2.017 1048 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 1048 L C 2.334 179.239 176.870 0.058 0.000 1.073 1048 L CA 2.532 57.412 54.840 0.068 0.000 0.745 1048 L CB -1.376 40.697 42.059 0.023 0.000 0.894 1048 L HN 0.309 nan 8.230 nan 0.000 0.432 1049 Q N 0.372 120.207 119.800 0.058 0.000 2.594 1049 Q HA -0.046 4.294 4.340 -0.000 0.000 0.219 1049 Q C 1.339 177.371 176.000 0.053 0.000 0.980 1049 Q CA 1.428 57.261 55.803 0.049 0.000 0.962 1049 Q CB -1.010 27.752 28.738 0.040 0.000 0.987 1049 Q HN 0.710 nan 8.270 nan 0.000 0.553 1050 R N -2.512 118.024 120.500 0.061 0.000 2.521 1050 R HA 0.372 4.712 4.340 -0.000 0.000 0.436 1050 R C 1.076 177.396 176.300 0.033 0.000 0.917 1050 R CA 0.180 56.310 56.100 0.050 0.000 1.080 1050 R CB 0.434 30.773 30.300 0.065 0.000 1.530 1050 R HN 0.542 nan 8.270 nan 0.000 0.596 1051 G N 1.432 110.250 108.800 0.030 0.000 2.458 1051 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.237 1051 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.237 1051 G C 0.219 175.119 174.900 0.001 0.000 1.113 1051 G CA 0.257 45.367 45.100 0.016 0.000 0.655 1051 G HN 0.367 nan 8.290 nan 0.000 0.513 1052 N N 1.823 120.514 118.700 -0.016 0.000 2.421 1052 N HA 0.356 5.096 4.740 -0.000 0.000 0.260 1052 N C 1.661 177.158 175.510 -0.022 0.000 1.173 1052 N CA 1.133 54.151 53.050 -0.053 0.000 0.960 1052 N CB 0.828 39.221 38.487 -0.156 0.000 1.273 1052 N HN 0.619 nan 8.380 nan 0.000 0.497 1053 T N 0.102 114.644 114.554 -0.021 0.000 3.039 1053 T HA 0.017 4.367 4.350 -0.000 0.000 0.250 1053 T C 1.354 176.028 174.700 -0.043 0.000 1.052 1053 T CA 0.340 62.424 62.100 -0.028 0.000 1.125 1053 T CB -0.017 68.834 68.868 -0.028 0.000 0.908 1053 T HN 0.297 nan 8.240 nan 0.000 0.473 1054 E N 1.251 121.431 120.200 -0.033 0.000 2.150 1054 E HA -0.104 4.246 4.350 -0.000 0.000 0.193 1054 E C 2.225 178.807 176.600 -0.031 0.000 0.985 1054 E CA 1.262 57.646 56.400 -0.028 0.000 0.814 1054 E CB -0.332 29.357 29.700 -0.018 0.000 0.752 1054 E HN 0.605 nan 8.360 nan 0.000 0.466 1055 Q N 0.139 119.914 119.800 -0.043 0.000 2.008 1055 Q HA 0.114 4.454 4.340 -0.000 0.000 0.196 1055 Q C 2.080 178.135 176.000 0.092 0.000 0.973 1055 Q CA 2.160 57.944 55.803 -0.032 0.000 0.826 1055 Q CB -0.944 27.671 28.738 -0.205 0.000 0.894 1055 Q HN 0.218 nan 8.270 nan 0.000 0.439 1056 A N 1.059 123.969 122.820 0.150 0.000 2.067 1056 A HA -0.345 3.975 4.320 -0.000 0.000 0.224 1056 A C 1.905 179.513 177.584 0.040 0.000 1.172 1056 A CA 2.256 54.406 52.037 0.188 0.000 0.662 1056 A CB -0.729 18.327 19.000 0.095 0.000 0.814 1056 A HN 0.535 nan 8.150 nan 0.000 0.468 1057 K N -0.740 119.645 120.400 -0.026 0.000 2.209 1057 K HA -0.030 4.289 4.320 -0.000 0.000 0.204 1057 K C 1.748 178.316 176.600 -0.054 0.000 1.048 1057 K CA 1.246 57.483 56.287 -0.084 0.000 0.940 1057 K CB -0.329 32.109 32.500 -0.103 0.000 0.729 1057 K HN 0.370 nan 8.250 nan 0.000 0.451 1058 V N 1.494 121.402 119.914 -0.009 0.000 2.307 1058 V HA -0.140 3.980 4.120 -0.000 0.000 0.245 1058 V C -1.008 175.045 176.094 -0.068 0.000 1.045 1058 V CA 1.615 63.900 62.300 -0.025 0.000 1.024 1058 V CB -0.990 30.840 31.823 0.012 0.000 0.651 1058 V HN 0.186 nan 8.190 nan 0.000 0.449 1059 P HA -0.070 nan 4.420 nan 0.000 0.217 1059 P C 1.929 179.170 177.300 -0.098 0.000 1.151 1059 P CA 1.224 64.292 63.100 -0.054 0.000 0.828 1059 P CB -0.023 31.700 31.700 0.037 0.000 0.788 1060 L N -0.890 120.285 121.223 -0.081 0.000 2.046 1060 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 1060 L C 2.532 179.318 176.870 -0.140 0.000 1.077 1060 L CA 1.598 56.374 54.840 -0.107 0.000 0.747 1060 L CB -0.621 41.362 42.059 -0.127 0.000 0.896 1060 L HN -0.092 nan 8.230 nan 0.000 0.432 1061 R N -0.056 120.362 120.500 -0.136 0.000 2.148 1061 R HA -0.113 4.227 4.340 -0.000 0.000 0.227 1061 R C 2.255 178.453 176.300 -0.170 0.000 1.103 1061 R CA 0.869 56.890 56.100 -0.131 0.000 0.983 1061 R CB -0.065 30.180 30.300 -0.093 0.000 0.874 1061 R HN 0.335 nan 8.270 nan 0.000 0.451 1062 K N 0.293 120.541 120.400 -0.254 0.000 2.062 1062 K HA -0.023 4.297 4.320 -0.000 0.000 0.205 1062 K C 2.148 178.571 176.600 -0.294 0.000 1.051 1062 K CA 1.176 57.232 56.287 -0.386 0.000 0.941 1062 K CB -0.073 31.924 32.500 -0.840 0.000 0.719 1062 K HN 0.111 nan 8.250 nan 0.000 0.440 1063 A N 1.490 124.184 122.820 -0.210 0.000 1.908 1063 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 1063 A C 2.074 179.593 177.584 -0.108 0.000 1.181 1063 A CA 1.348 53.339 52.037 -0.077 0.000 0.627 1063 A CB -0.683 18.292 19.000 -0.042 0.000 0.818 1063 A HN 0.183 nan 8.150 nan 0.000 0.445 1064 L N -0.962 120.169 121.223 -0.152 0.000 2.201 1064 L HA -0.159 4.181 4.340 -0.000 0.000 0.212 1064 L C 2.611 179.417 176.870 -0.106 0.000 1.105 1064 L CA 1.512 56.253 54.840 -0.165 0.000 0.775 1064 L CB -0.368 41.571 42.059 -0.199 0.000 0.913 1064 L HN 0.617 nan 8.230 nan 0.000 0.440 1065 E N 0.791 120.929 120.200 -0.103 0.000 2.072 1065 E HA -0.213 4.137 4.350 -0.000 0.000 0.191 1065 E C 2.284 178.851 176.600 -0.054 0.000 0.985 1065 E CA 1.035 57.389 56.400 -0.075 0.000 0.801 1065 E CB 0.062 29.707 29.700 -0.091 0.000 0.750 1065 E HN 0.448 nan 8.360 nan 0.000 0.452 1066 I N 0.667 121.205 120.570 -0.053 0.000 2.252 1066 I HA -0.173 3.997 4.170 -0.000 0.000 0.245 1066 I C 0.733 176.838 176.117 -0.019 0.000 1.102 1066 I CA 0.977 62.264 61.300 -0.020 0.000 1.385 1066 I CB 0.263 38.270 38.000 0.012 0.000 1.064 1066 I HN 0.031 nan 8.210 nan 0.000 0.414 1067 D N -0.666 119.713 120.400 -0.034 0.000 2.330 1067 D HA 0.193 4.833 4.640 -0.000 0.000 0.249 1067 D C -2.049 174.221 176.300 -0.050 0.000 1.306 1067 D CA -2.005 51.977 54.000 -0.030 0.000 0.956 1067 D CB 1.179 41.965 40.800 -0.024 0.000 1.261 1067 D HN -0.158 nan 8.370 nan 0.000 0.544 1068 P HA -0.044 nan 4.420 nan 0.000 0.223 1068 P C 0.820 178.166 177.300 0.076 0.000 1.144 1068 P CA 0.729 63.827 63.100 -0.002 0.000 0.783 1068 P CB 0.424 32.138 31.700 0.023 0.000 0.771 1069 S N -1.687 114.048 115.700 0.059 0.000 2.548 1069 S HA 0.027 4.497 4.470 -0.000 0.000 0.215 1069 S C 0.868 175.533 174.600 0.108 0.000 0.976 1069 S CA -0.153 58.113 58.200 0.110 0.000 0.908 1069 S CB -0.583 62.651 63.200 0.058 0.000 0.781 1069 S HN 0.123 nan 8.310 nan 0.000 0.519 1070 S N 2.275 117.977 115.700 0.004 0.000 2.887 1070 S HA 0.107 4.577 4.470 -0.000 0.000 0.337 1070 S C 1.342 175.964 174.600 0.037 0.000 1.209 1070 S CA 0.083 58.270 58.200 -0.022 0.000 1.186 1070 S CB 0.215 63.359 63.200 -0.094 0.000 0.925 1070 S HN 0.443 nan 8.310 nan 0.000 0.522 1071 A N 5.131 127.993 122.820 0.069 0.000 1.902 1071 A HA -0.071 4.249 4.320 -0.000 0.000 0.217 1071 A C 1.900 179.516 177.584 0.053 0.000 1.181 1071 A CA 1.680 53.771 52.037 0.089 0.000 0.623 1071 A CB -0.576 18.451 19.000 0.045 0.000 0.818 1071 A HN 0.827 nan 8.150 nan 0.000 0.443 1072 D N 0.031 120.437 120.400 0.010 0.000 2.144 1072 D HA -0.011 4.629 4.640 -0.000 0.000 0.200 1072 D C 2.208 178.484 176.300 -0.038 0.000 0.978 1072 D CA 1.397 55.394 54.000 -0.006 0.000 0.833 1072 D CB -0.386 40.407 40.800 -0.011 0.000 0.961 1072 D HN 0.425 nan 8.370 nan 0.000 0.470 1073 A N 0.788 123.558 122.820 -0.083 0.000 1.898 1073 A HA -0.196 4.124 4.320 -0.000 0.000 0.216 1073 A C 1.947 179.429 177.584 -0.170 0.000 1.181 1073 A CA 1.222 53.168 52.037 -0.152 0.000 0.620 1073 A CB -0.708 18.155 19.000 -0.229 0.000 0.819 1073 A HN 0.268 nan 8.150 nan 0.000 0.442 1074 H N -0.387 118.635 119.070 -0.080 0.000 2.389 1074 H HA -0.001 4.555 4.556 -0.000 0.000 0.299 1074 H C 2.554 177.778 175.328 -0.173 0.000 1.081 1074 H CA 1.387 57.369 56.048 -0.109 0.000 1.345 1074 H CB -0.473 29.238 29.762 -0.086 0.000 1.393 1074 H HN 0.522 nan 8.280 nan 0.000 0.520 1075 A N 1.164 123.981 122.820 -0.006 0.000 1.898 1075 A HA -0.067 4.253 4.320 -0.000 0.000 0.216 1075 A C 2.713 180.202 177.584 -0.157 0.000 1.181 1075 A CA 1.653 53.642 52.037 -0.079 0.000 0.620 1075 A CB -0.798 18.234 19.000 0.054 0.000 0.819 1075 A HN 0.421 nan 8.150 nan 0.000 0.442 1076 A N -0.616 122.141 122.820 -0.105 0.000 1.908 1076 A HA -0.077 4.243 4.320 -0.000 0.000 0.218 1076 A C 2.107 179.571 177.584 -0.199 0.000 1.181 1076 A CA 1.794 53.761 52.037 -0.117 0.000 0.627 1076 A CB -0.624 18.321 19.000 -0.092 0.000 0.818 1076 A HN 0.524 nan 8.150 nan 0.000 0.445 1077 L N -0.318 120.769 121.223 -0.227 0.000 2.046 1077 L HA -0.090 4.250 4.340 -0.000 0.000 0.208 1077 L C 2.804 179.434 176.870 -0.400 0.000 1.077 1077 L CA 1.961 56.599 54.840 -0.336 0.000 0.747 1077 L CB -0.865 41.057 42.059 -0.228 0.000 0.896 1077 L HN 0.386 nan 8.230 nan 0.000 0.432 1078 A N -1.310 121.266 122.820 -0.406 0.000 1.908 1078 A HA -0.187 4.132 4.320 -0.000 0.000 0.218 1078 A C 2.248 179.538 177.584 -0.491 0.000 1.181 1078 A CA 2.105 53.762 52.037 -0.634 0.000 0.627 1078 A CB -1.062 16.960 19.000 -1.630 0.000 0.818 1078 A HN 0.274 nan 8.150 nan 0.000 0.445 1079 V N -0.541 119.155 119.914 -0.364 0.000 2.626 1079 V HA -0.177 3.943 4.120 -0.000 0.000 0.252 1079 V C 2.474 178.504 176.094 -0.107 0.000 1.067 1079 V CA 1.600 63.820 62.300 -0.134 0.000 1.081 1079 V CB -0.511 31.290 31.823 -0.037 0.000 0.686 1079 V HN 0.376 nan 8.190 nan 0.000 0.468 1080 V N -0.550 119.232 119.914 -0.219 0.000 2.244 1080 V HA -0.188 3.932 4.120 -0.000 0.000 0.244 1080 V C 2.210 178.210 176.094 -0.156 0.000 1.042 1080 V CA 2.099 64.255 62.300 -0.239 0.000 1.006 1080 V CB -0.646 30.920 31.823 -0.428 0.000 0.641 1080 V HN 0.437 nan 8.190 nan 0.000 0.446 1081 F N 0.359 120.261 119.950 -0.080 0.000 2.134 1081 F HA -0.205 4.322 4.527 -0.000 0.000 0.299 1081 F C 2.595 178.387 175.800 -0.014 0.000 1.097 1081 F CA 1.719 59.685 58.000 -0.056 0.000 1.264 1081 F CB -1.055 37.889 39.000 -0.094 0.000 1.001 1081 F HN 0.178 nan 8.300 nan 0.000 0.479 1082 Q N -0.005 119.885 119.800 0.151 0.000 2.112 1082 Q HA -0.216 4.124 4.340 -0.000 0.000 0.206 1082 Q C 1.936 178.046 176.000 0.184 0.000 0.987 1082 Q CA 2.431 58.351 55.803 0.195 0.000 0.858 1082 Q CB -0.262 28.585 28.738 0.181 0.000 0.905 1082 Q HN 0.374 nan 8.270 nan 0.000 0.420 1083 T N 0.978 115.603 114.554 0.119 0.000 2.777 1083 T HA -0.073 4.277 4.350 -0.000 0.000 0.266 1083 T C 0.378 175.137 174.700 0.098 0.000 1.040 1083 T CA 1.034 63.192 62.100 0.096 0.000 1.141 1083 T CB -0.070 68.829 68.868 0.053 0.000 0.868 1083 T HN 0.407 nan 8.240 nan 0.000 0.444 1087 P HA -0.163 nan 4.420 nan 0.000 0.215 1087 P C 1.307 178.762 177.300 0.258 0.000 1.157 1087 P CA 1.368 64.676 63.100 0.347 0.000 0.874 1087 P CB 0.436 32.295 31.700 0.265 0.000 0.790 1088 K N -0.923 119.540 120.400 0.106 0.000 2.148 1088 K HA -0.054 4.266 4.320 -0.000 0.000 0.204 1088 K C 2.061 178.627 176.600 -0.057 0.000 1.050 1088 K CA 0.995 57.308 56.287 0.044 0.000 0.942 1088 K CB -0.527 31.973 32.500 -0.001 0.000 0.724 1088 K HN 0.183 nan 8.250 nan 0.000 0.446 1089 L N 0.131 121.248 121.223 -0.176 0.000 2.095 1089 L HA -0.096 4.244 4.340 -0.000 0.000 0.204 1089 L C 2.564 179.302 176.870 -0.220 0.000 1.080 1089 L CA 0.811 55.411 54.840 -0.398 0.000 0.759 1089 L CB -0.511 40.945 42.059 -1.005 0.000 0.914 1089 L HN 0.160 nan 8.230 nan 0.000 0.439 1090 A N 0.228 122.980 122.820 -0.112 0.000 1.877 1090 A HA -0.317 4.003 4.320 -0.000 0.000 0.216 1090 A C 1.940 179.313 177.584 -0.352 0.000 1.186 1090 A CA 2.289 54.187 52.037 -0.232 0.000 0.620 1090 A CB -0.788 17.992 19.000 -0.367 0.000 0.822 1090 A HN 0.448 nan 8.150 nan 0.000 0.443 1091 D N -0.864 119.434 120.400 -0.170 0.000 2.123 1091 D HA -0.111 4.529 4.640 -0.000 0.000 0.196 1091 D C 2.177 178.444 176.300 -0.055 0.000 0.992 1091 D CA 2.266 56.291 54.000 0.041 0.000 0.833 1091 D CB -0.085 40.899 40.800 0.307 0.000 0.954 1091 D HN 0.498 nan 8.370 nan 0.000 0.455 1092 E N 0.753 120.909 120.200 -0.074 0.000 2.051 1092 E HA -0.203 4.147 4.350 -0.000 0.000 0.192 1092 E C 2.038 178.549 176.600 -0.148 0.000 0.991 1092 E CA 1.418 57.762 56.400 -0.094 0.000 0.799 1092 E CB -0.793 28.852 29.700 -0.092 0.000 0.748 1092 E HN 0.301 nan 8.360 nan 0.000 0.449 1093 E N -0.564 119.543 120.200 -0.156 0.000 2.072 1093 E HA -0.102 4.247 4.350 -0.000 0.000 0.191 1093 E C 1.965 178.411 176.600 -0.256 0.000 0.985 1093 E CA 1.037 57.335 56.400 -0.171 0.000 0.801 1093 E CB -0.432 29.206 29.700 -0.105 0.000 0.750 1093 E HN 0.696 nan 8.360 nan 0.000 0.452 1094 Y N 1.148 121.220 120.300 -0.381 0.000 2.181 1094 Y HA -0.145 4.405 4.550 -0.000 0.000 0.288 1094 Y C 2.503 178.069 175.900 -0.556 0.000 1.146 1094 Y CA 1.244 58.982 58.100 -0.604 0.000 1.164 1094 Y CB -0.292 37.431 38.460 -1.228 0.000 0.982 1094 Y HN -0.002 nan 8.280 nan 0.000 0.515 1095 R N -0.041 120.283 120.500 -0.293 0.000 2.092 1095 R HA -0.128 4.212 4.340 -0.000 0.000 0.231 1095 R C 2.159 178.363 176.300 -0.160 0.000 1.119 1095 R CA 1.316 57.314 56.100 -0.169 0.000 0.970 1095 R CB -0.178 30.076 30.300 -0.077 0.000 0.864 1095 R HN 0.309 nan 8.270 nan 0.000 0.440 1096 K N 0.364 120.615 120.400 -0.248 0.000 2.057 1096 K HA -0.074 4.246 4.320 -0.000 0.000 0.207 1096 K C 2.187 178.602 176.600 -0.308 0.000 1.049 1096 K CA 1.368 57.426 56.287 -0.383 0.000 0.931 1096 K CB -0.148 31.887 32.500 -0.774 0.000 0.714 1096 K HN 0.129 nan 8.250 nan 0.000 0.440 1097 A N 1.561 124.259 122.820 -0.205 0.000 1.902 1097 A HA -0.124 4.196 4.320 -0.000 0.000 0.217 1097 A C 2.071 179.643 177.584 -0.019 0.000 1.181 1097 A CA 1.244 53.270 52.037 -0.019 0.000 0.623 1097 A CB -0.632 18.395 19.000 0.045 0.000 0.818 1097 A HN 0.170 nan 8.150 nan 0.000 0.443 1098 L N -0.904 120.294 121.223 -0.042 0.000 2.275 1098 L HA -0.122 4.218 4.340 -0.000 0.000 0.215 1098 L C 2.883 179.744 176.870 -0.015 0.000 1.119 1098 L CA 0.692 55.525 54.840 -0.013 0.000 0.790 1098 L CB -0.537 41.530 42.059 0.013 0.000 0.919 1098 L HN 0.453 nan 8.230 nan 0.000 0.443 1099 A N -0.300 122.498 122.820 -0.036 0.000 2.067 1099 A HA -0.104 4.216 4.320 -0.000 0.000 0.219 1099 A C 1.581 179.158 177.584 -0.012 0.000 1.158 1099 A CA 0.937 52.958 52.037 -0.028 0.000 0.661 1099 A CB -0.317 18.653 19.000 -0.049 0.000 0.801 1099 A HN 0.401 nan 8.150 nan 0.000 0.452 1100 S N 0.163 115.861 115.700 -0.003 0.000 2.580 1100 S HA 0.205 4.675 4.470 -0.000 0.000 0.274 1100 S C -0.204 174.398 174.600 0.004 0.000 1.329 1100 S CA -0.282 57.924 58.200 0.009 0.000 1.036 1100 S CB 0.748 63.965 63.200 0.028 0.000 0.919 1100 S HN 0.269 nan 8.310 nan 0.000 0.515 1101 D N 2.576 122.979 120.400 0.003 0.000 2.619 1101 D HA 0.327 4.967 4.640 -0.000 0.000 0.224 1101 D C -0.062 176.238 176.300 -0.001 0.000 1.133 1101 D CA -0.112 53.888 54.000 0.000 0.000 1.017 1101 D CB -0.498 40.303 40.800 0.001 0.000 1.077 1101 D HN 0.561 nan 8.370 nan 0.000 0.503 1102 S N 0.902 116.600 115.700 -0.004 0.000 2.740 1102 S HA 0.555 5.025 4.470 -0.000 0.000 0.300 1102 S C -0.002 174.587 174.600 -0.018 0.000 1.147 1102 S CA -1.199 56.996 58.200 -0.007 0.000 0.871 1102 S CB 1.183 64.382 63.200 -0.002 0.000 1.173 1102 S HN 0.213 nan 8.310 nan 0.000 0.510 1103 R N 1.549 122.035 120.500 -0.023 0.000 2.429 1103 R HA 0.297 4.637 4.340 -0.000 0.000 0.302 1103 R C -0.566 175.692 176.300 -0.070 0.000 1.268 1103 R CA -0.272 55.803 56.100 -0.042 0.000 1.090 1103 R CB -0.492 29.789 30.300 -0.031 0.000 1.102 1103 R HN 0.477 nan 8.270 nan 0.000 0.522 1104 N N 1.835 120.486 118.700 -0.081 0.000 2.279 1104 N HA 0.032 4.772 4.740 -0.000 0.000 0.226 1104 N C 1.096 176.502 175.510 -0.174 0.000 1.126 1104 N CA 0.013 53.005 53.050 -0.096 0.000 0.846 1104 N CB 0.951 39.409 38.487 -0.048 0.000 1.050 1104 N HN 0.528 nan 8.380 nan 0.000 0.502 1105 A N 1.277 123.922 122.820 -0.291 0.000 1.892 1105 A HA -0.204 4.116 4.320 -0.000 0.000 0.218 1105 A C 2.294 179.500 177.584 -0.631 0.000 1.188 1105 A CA 1.312 53.057 52.037 -0.486 0.000 0.631 1105 A CB -0.377 18.219 19.000 -0.672 0.000 0.822 1105 A HN 0.271 nan 8.150 nan 0.000 0.447 1106 R N -0.489 119.593 120.500 -0.696 0.000 2.073 1106 R HA -0.098 4.242 4.340 -0.000 0.000 0.234 1106 R C 1.994 178.239 176.300 -0.093 0.000 1.134 1106 R CA 1.807 57.699 56.100 -0.347 0.000 0.952 1106 R CB -0.432 29.805 30.300 -0.105 0.000 0.850 1106 R HN 0.327 nan 8.270 nan 0.000 0.433 1107 V N 1.440 121.315 119.914 -0.066 0.000 2.343 1107 V HA -0.254 3.866 4.120 -0.000 0.000 0.247 1107 V C 2.373 178.478 176.094 0.019 0.000 1.051 1107 V CA 1.652 63.975 62.300 0.040 0.000 1.036 1107 V CB -0.399 31.452 31.823 0.047 0.000 0.654 1107 V HN 0.335 nan 8.190 nan 0.000 0.451 1108 L N 0.213 121.409 121.223 -0.044 0.000 2.093 1108 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 1108 L C 2.435 179.273 176.870 -0.054 0.000 1.085 1108 L CA 1.888 56.709 54.840 -0.033 0.000 0.755 1108 L CB -0.624 41.386 42.059 -0.081 0.000 0.904 1108 L HN 0.422 nan 8.230 nan 0.000 0.435 1109 N N 0.011 118.672 118.700 -0.066 0.000 2.142 1109 N HA -0.177 4.563 4.740 -0.000 0.000 0.186 1109 N C 1.630 177.148 175.510 0.014 0.000 1.023 1109 N CA 1.333 54.370 53.050 -0.022 0.000 0.852 1109 N CB -0.018 38.504 38.487 0.059 0.000 0.998 1109 N HN 0.185 nan 8.380 nan 0.000 0.424 1110 N N -0.487 118.241 118.700 0.047 0.000 2.142 1110 N HA -0.165 4.574 4.740 -0.000 0.000 0.186 1110 N C 1.418 176.909 175.510 -0.031 0.000 1.023 1110 N CA 0.717 53.827 53.050 0.099 0.000 0.852 1110 N CB -0.685 37.939 38.487 0.229 0.000 0.998 1110 N HN 0.335 nan 8.380 nan 0.000 0.424 1111 Y N 1.936 121.923 120.300 -0.521 0.000 2.165 1111 Y HA -0.090 4.459 4.550 -0.000 0.000 0.286 1111 Y C 2.363 178.111 175.900 -0.252 0.000 1.155 1111 Y CA 1.450 59.009 58.100 -0.900 0.000 1.164 1111 Y CB -0.930 37.047 38.460 -0.805 0.000 0.978 1111 Y HN 0.020 nan 8.280 nan 0.000 0.513 1112 G N -0.630 108.087 108.800 -0.138 0.000 2.440 1112 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.218 1112 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.218 1112 G C 1.979 176.876 174.900 -0.005 0.000 1.154 1112 G CA 0.940 45.961 45.100 -0.132 0.000 0.767 1112 G HN 0.620 nan 8.290 nan 0.000 0.552 1113 G N 0.381 109.209 108.800 0.047 0.000 2.418 1113 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.217 1113 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.217 1113 G C 1.612 176.639 174.900 0.211 0.000 1.158 1113 G CA 0.974 46.144 45.100 0.117 0.000 0.771 1113 G HN 0.389 nan 8.290 nan 0.000 0.545 1114 F N 1.403 121.401 119.950 0.081 0.000 2.069 1114 F HA -0.029 4.498 4.527 -0.000 0.000 0.298 1114 F C 2.425 178.275 175.800 0.083 0.000 1.113 1114 F CA 1.359 59.447 58.000 0.148 0.000 1.214 1114 F CB -0.368 38.796 39.000 0.273 0.000 0.978 1114 F HN 0.056 nan 8.300 nan 0.000 0.474 1115 L N -0.939 120.218 121.223 -0.110 0.000 2.079 1115 L HA -0.259 4.081 4.340 -0.000 0.000 0.210 1115 L C 2.367 179.099 176.870 -0.230 0.000 1.081 1115 L CA 1.662 56.329 54.840 -0.288 0.000 0.752 1115 L CB -1.071 40.821 42.059 -0.278 0.000 0.896 1115 L HN 0.276 nan 8.230 nan 0.000 0.433 1116 Y N 1.472 121.681 120.300 -0.153 0.000 2.097 1116 Y HA -0.328 4.222 4.550 -0.000 0.000 0.282 1116 Y C 2.675 178.525 175.900 -0.083 0.000 1.152 1116 Y CA 2.188 60.273 58.100 -0.026 0.000 1.136 1116 Y CB -0.179 38.325 38.460 0.074 0.000 0.975 1116 Y HN 0.373 nan 8.280 nan 0.000 0.498 1117 E N -1.086 119.120 120.200 0.010 0.000 2.268 1117 E HA -0.193 4.157 4.350 -0.000 0.000 0.195 1117 E C 1.506 177.951 176.600 -0.259 0.000 0.995 1117 E CA 1.009 57.361 56.400 -0.080 0.000 0.836 1117 E CB -0.303 29.416 29.700 0.031 0.000 0.763 1117 E HN 0.450 nan 8.360 nan 0.000 0.491 1118 Q N 0.847 120.398 119.800 -0.415 0.000 2.444 1118 Q HA 0.043 4.383 4.340 -0.000 0.000 0.206 1118 Q C 0.032 175.758 176.000 -0.456 0.000 0.948 1118 Q CA 0.376 55.914 55.803 -0.442 0.000 0.946 1118 Q CB 0.176 28.554 28.738 -0.600 0.000 1.027 1118 Q HN 0.366 nan 8.270 nan 0.000 0.513 1119 K N -0.053 119.968 120.400 -0.631 0.000 3.209 1119 K HA -0.200 4.120 4.320 -0.000 0.000 0.289 1119 K C -0.206 175.745 176.600 -1.081 0.000 1.191 1119 K CA 0.567 56.200 56.287 -1.091 0.000 0.851 1119 K CB -1.135 30.988 32.500 -0.629 0.000 1.242 1119 K HN 0.162 nan 8.250 nan 0.000 0.480 1120 R N 0.934 121.014 120.500 -0.700 0.000 3.956 1120 R HA 0.116 4.456 4.340 -0.000 0.000 0.237 1120 R C 0.472 176.590 176.300 -0.303 0.000 1.552 1120 R CA -0.357 55.492 56.100 -0.419 0.000 1.529 1120 R CB -0.035 30.102 30.300 -0.271 0.000 1.376 1120 R HN 0.164 nan 8.270 nan 0.000 0.733 1121 Y N 0.843 121.083 120.300 -0.100 0.000 2.181 1121 Y HA -0.265 4.285 4.550 -0.000 0.000 0.288 1121 Y C 2.830 178.731 175.900 0.001 0.000 1.146 1121 Y CA 1.738 59.810 58.100 -0.047 0.000 1.164 1121 Y CB -0.679 37.739 38.460 -0.070 0.000 0.982 1121 Y HN 0.555 nan 8.280 nan 0.000 0.515 1122 E N 0.829 121.107 120.200 0.129 0.000 2.077 1122 E HA -0.220 4.130 4.350 -0.000 0.000 0.193 1122 E C 1.887 178.549 176.600 0.102 0.000 0.989 1122 E CA 1.619 58.081 56.400 0.102 0.000 0.800 1122 E CB -0.798 28.933 29.700 0.051 0.000 0.746 1122 E HN 0.723 nan 8.360 nan 0.000 0.452 1123 E N -0.284 119.928 120.200 0.019 0.000 2.072 1123 E HA 0.020 4.370 4.350 -0.000 0.000 0.191 1123 E C 2.537 179.091 176.600 -0.077 0.000 0.985 1123 E CA 0.774 57.147 56.400 -0.045 0.000 0.801 1123 E CB -0.192 29.442 29.700 -0.109 0.000 0.750 1123 E HN 0.532 nan 8.360 nan 0.000 0.452 1124 A N 0.924 123.719 122.820 -0.042 0.000 1.883 1124 A HA -0.251 4.069 4.320 -0.000 0.000 0.217 1124 A C 2.061 179.658 177.584 0.022 0.000 1.186 1124 A CA 1.626 53.648 52.037 -0.026 0.000 0.624 1124 A CB -0.888 18.189 19.000 0.127 0.000 0.822 1124 A HN 0.414 nan 8.150 nan 0.000 0.444 1125 Y N 0.295 120.577 120.300 -0.031 0.000 2.128 1125 Y HA -0.257 4.293 4.550 -0.000 0.000 0.284 1125 Y C 2.639 178.489 175.900 -0.083 0.000 1.154 1125 Y CA 2.330 60.394 58.100 -0.059 0.000 1.149 1125 Y CB -0.297 38.151 38.460 -0.020 0.000 0.976 1125 Y HN 0.314 nan 8.280 nan 0.000 0.505 1126 Q N 0.164 119.945 119.800 -0.032 0.000 2.061 1126 Q HA -0.208 4.132 4.340 -0.000 0.000 0.204 1126 Q C 2.309 178.204 176.000 -0.176 0.000 0.984 1126 Q CA 1.794 57.521 55.803 -0.125 0.000 0.846 1126 Q CB -0.353 28.372 28.738 -0.022 0.000 0.902 1126 Q HN 0.371 nan 8.270 nan 0.000 0.421 1127 R N 0.352 120.757 120.500 -0.158 0.000 2.096 1127 R HA -0.025 4.315 4.340 -0.000 0.000 0.235 1127 R C 2.361 178.552 176.300 -0.182 0.000 1.127 1127 R CA 0.764 56.772 56.100 -0.153 0.000 0.968 1127 R CB -0.727 29.457 30.300 -0.194 0.000 0.861 1127 R HN 0.230 nan 8.270 nan 0.000 0.440 1128 L N -0.196 120.892 121.223 -0.225 0.000 2.083 1128 L HA -0.141 4.198 4.340 -0.000 0.000 0.209 1128 L C 2.132 178.790 176.870 -0.353 0.000 1.083 1128 L CA 1.050 55.727 54.840 -0.270 0.000 0.752 1128 L CB -0.413 41.480 42.059 -0.276 0.000 0.899 1128 L HN 0.176 nan 8.230 nan 0.000 0.433 1129 L N -0.340 120.628 121.223 -0.425 0.000 2.083 1129 L HA -0.241 4.099 4.340 -0.000 0.000 0.209 1129 L C 2.597 179.327 176.870 -0.233 0.000 1.083 1129 L CA 1.421 56.031 54.840 -0.383 0.000 0.752 1129 L CB -0.351 41.460 42.059 -0.413 0.000 0.899 1129 L HN 0.355 nan 8.230 nan 0.000 0.433 1130 E N 0.042 120.127 120.200 -0.191 0.000 2.152 1130 E HA -0.179 4.171 4.350 -0.000 0.000 0.192 1130 E C 2.179 178.696 176.600 -0.138 0.000 0.983 1130 E CA 0.897 57.221 56.400 -0.128 0.000 0.818 1130 E CB 0.075 29.720 29.700 -0.092 0.000 0.758 1130 E HN 0.442 nan 8.360 nan 0.000 0.467 1131 A N 0.862 123.579 122.820 -0.172 0.000 1.969 1131 A HA -0.157 4.163 4.320 -0.000 0.000 0.218 1131 A C 2.269 179.746 177.584 -0.179 0.000 1.169 1131 A CA 1.638 53.566 52.037 -0.183 0.000 0.635 1131 A CB -0.638 18.254 19.000 -0.181 0.000 0.810 1131 A HN 0.408 nan 8.150 nan 0.000 0.445 1132 S N -0.716 114.835 115.700 -0.249 0.000 2.507 1132 S HA -0.144 4.326 4.470 -0.000 0.000 0.235 1132 S C 1.609 176.138 174.600 -0.119 0.000 0.988 1132 S CA 1.028 59.032 58.200 -0.327 0.000 0.944 1132 S CB -0.332 62.502 63.200 -0.610 0.000 0.762 1132 S HN 0.554 nan 8.310 nan 0.000 0.526 1133 Q N 1.388 121.143 119.800 -0.074 0.000 2.224 1133 Q HA 0.052 4.392 4.340 -0.000 0.000 0.203 1133 Q C 0.254 176.263 176.000 0.015 0.000 0.970 1133 Q CA 0.846 56.643 55.803 -0.010 0.000 0.865 1133 Q CB -0.716 28.009 28.738 -0.022 0.000 0.922 1133 Q HN 0.636 nan 8.270 nan 0.000 0.445 1134 D N 1.162 121.565 120.400 0.004 0.000 2.374 1134 D HA -0.007 4.633 4.640 -0.000 0.000 0.240 1134 D C 0.794 177.153 176.300 0.097 0.000 1.229 1134 D CA 0.124 54.146 54.000 0.037 0.000 0.895 1134 D CB 0.837 41.638 40.800 0.001 0.000 1.046 1134 D HN 0.133 nan 8.370 nan 0.000 0.498 1135 T N 1.099 115.707 114.554 0.089 0.000 3.085 1135 T HA -0.016 4.334 4.350 -0.000 0.000 0.263 1135 T C 1.870 176.630 174.700 0.101 0.000 1.127 1135 T CA 0.318 62.480 62.100 0.103 0.000 1.103 1135 T CB -0.092 68.828 68.868 0.086 0.000 0.921 1135 T HN 0.394 nan 8.240 nan 0.000 0.510 1136 L N -0.879 120.406 121.223 0.103 0.000 2.509 1136 L HA 0.311 4.651 4.340 -0.000 0.000 0.222 1136 L C 0.789 177.747 176.870 0.147 0.000 1.123 1136 L CA -0.332 54.566 54.840 0.098 0.000 0.856 1136 L CB -0.388 41.717 42.059 0.078 0.000 0.985 1136 L HN 0.229 nan 8.230 nan 0.000 0.456 1137 Y N 3.089 123.396 120.300 0.011 0.000 2.569 1137 Y HA 0.088 4.638 4.550 -0.000 0.000 0.332 1137 Y C -1.547 174.361 175.900 0.014 0.000 1.120 1137 Y CA -2.993 55.109 58.100 0.005 0.000 1.416 1137 Y CB 0.638 39.091 38.460 -0.013 0.000 1.210 1137 Y HN -0.084 nan 8.280 nan 0.000 0.528 1138 P HA -0.157 nan 4.420 nan 0.000 0.218 1138 P C 0.473 177.523 177.300 -0.416 0.000 1.148 1138 P CA 1.584 64.534 63.100 -0.251 0.000 0.822 1138 P CB 0.421 32.024 31.700 -0.161 0.000 0.784 1139 E N -1.514 118.123 120.200 -0.939 0.000 2.437 1139 E HA 0.064 4.414 4.350 -0.000 0.000 0.189 1139 E C 1.665 178.005 176.600 -0.433 0.000 1.054 1139 E CA -0.068 55.920 56.400 -0.686 0.000 0.874 1139 E CB -0.642 28.648 29.700 -0.682 0.000 1.011 1139 E HN 0.094 nan 8.360 nan 0.000 0.474 1140 R N 0.504 120.821 120.500 -0.304 0.000 2.119 1140 R HA -0.211 4.129 4.340 -0.000 0.000 0.246 1140 R C 1.919 178.253 176.300 0.057 0.000 1.146 1140 R CA 1.988 58.080 56.100 -0.013 0.000 0.962 1140 R CB -0.188 30.171 30.300 0.098 0.000 0.863 1140 R HN 0.294 nan 8.270 nan 0.000 0.442 1141 S N -0.587 115.174 115.700 0.101 0.000 2.453 1141 S HA -0.118 4.352 4.470 -0.000 0.000 0.231 1141 S C 1.933 176.625 174.600 0.154 0.000 1.005 1141 S CA 0.938 59.266 58.200 0.214 0.000 0.949 1141 S CB -0.131 63.155 63.200 0.144 0.000 0.774 1141 S HN 0.323 nan 8.310 nan 0.000 0.510 1142 R N 1.070 121.596 120.500 0.043 0.000 2.093 1142 R HA 0.181 4.521 4.340 -0.000 0.000 0.224 1142 R C 2.018 178.327 176.300 0.016 0.000 1.101 1142 R CA 1.091 57.212 56.100 0.034 0.000 0.979 1142 R CB -0.853 29.442 30.300 -0.008 0.000 0.877 1142 R HN 0.326 nan 8.270 nan 0.000 0.441 1143 V N 0.395 120.286 119.914 -0.039 0.000 2.332 1143 V HA -0.240 3.880 4.120 -0.000 0.000 0.248 1143 V C 1.805 177.766 176.094 -0.223 0.000 1.055 1143 V CA 1.797 64.008 62.300 -0.148 0.000 1.038 1143 V CB -0.565 31.114 31.823 -0.239 0.000 0.651 1143 V HN 0.218 nan 8.190 nan 0.000 0.450 1144 F N 0.427 120.376 119.950 -0.001 0.000 2.234 1144 F HA -0.118 4.409 4.527 -0.000 0.000 0.299 1144 F C 2.465 178.278 175.800 0.023 0.000 1.087 1144 F CA 1.732 59.730 58.000 -0.004 0.000 1.340 1144 F CB -0.478 38.574 39.000 0.086 0.000 1.031 1144 F HN 0.232 nan 8.300 nan 0.000 0.500 1145 E N 0.266 120.617 120.200 0.251 0.000 2.077 1145 E HA -0.217 4.133 4.350 -0.000 0.000 0.193 1145 E C 1.913 178.618 176.600 0.175 0.000 0.989 1145 E CA 1.369 57.953 56.400 0.306 0.000 0.800 1145 E CB -0.068 29.769 29.700 0.228 0.000 0.746 1145 E HN 0.261 nan 8.360 nan 0.000 0.452 1146 N N 0.627 119.344 118.700 0.027 0.000 2.166 1146 N HA -0.139 4.601 4.740 -0.000 0.000 0.186 1146 N C 1.962 177.402 175.510 -0.118 0.000 1.019 1146 N CA 0.780 53.786 53.050 -0.073 0.000 0.856 1146 N CB -0.239 38.183 38.487 -0.108 0.000 0.993 1146 N HN 0.248 nan 8.380 nan 0.000 0.426 1147 L N 0.228 121.336 121.223 -0.193 0.000 2.046 1147 L HA -0.083 4.257 4.340 -0.000 0.000 0.208 1147 L C 2.412 179.140 176.870 -0.237 0.000 1.077 1147 L CA 1.381 56.013 54.840 -0.347 0.000 0.747 1147 L CB -0.814 40.724 42.059 -0.870 0.000 0.896 1147 L HN 0.212 nan 8.230 nan 0.000 0.432 1148 G N -0.142 108.487 108.800 -0.285 0.000 2.418 1148 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.217 1148 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.217 1148 G C 1.617 176.333 174.900 -0.307 0.000 1.158 1148 G CA 0.524 45.203 45.100 -0.702 0.000 0.771 1148 G HN 0.210 nan 8.290 nan 0.000 0.545 1149 L N 0.160 121.393 121.223 0.016 0.000 2.017 1149 L HA -0.104 4.236 4.340 -0.000 0.000 0.208 1149 L C 3.008 179.921 176.870 0.073 0.000 1.073 1149 L CA 0.680 55.593 54.840 0.122 0.000 0.745 1149 L CB -0.569 41.492 42.059 0.004 0.000 0.894 1149 L HN 0.093 nan 8.230 nan 0.000 0.432 1150 V N -0.969 118.974 119.914 0.049 0.000 2.407 1150 V HA -0.249 3.871 4.120 -0.000 0.000 0.248 1150 V C 2.556 178.659 176.094 0.014 0.000 1.055 1150 V CA 1.873 64.269 62.300 0.160 0.000 1.049 1150 V CB -0.289 31.669 31.823 0.224 0.000 0.662 1150 V HN 0.375 nan 8.190 nan 0.000 0.455 1151 S N 0.046 115.739 115.700 -0.012 0.000 2.382 1151 S HA -0.122 4.348 4.470 -0.000 0.000 0.228 1151 S C 1.890 176.447 174.600 -0.071 0.000 1.027 1151 S CA 1.394 59.554 58.200 -0.066 0.000 0.991 1151 S CB -0.335 62.868 63.200 0.004 0.000 0.823 1151 S HN 0.476 nan 8.310 nan 0.000 0.469 1152 L N 0.987 122.194 121.223 -0.027 0.000 2.046 1152 L HA -0.099 4.240 4.340 -0.000 0.000 0.208 1152 L C 1.607 178.429 176.870 -0.080 0.000 1.077 1152 L CA 0.781 55.617 54.840 -0.007 0.000 0.747 1152 L CB -0.445 41.663 42.059 0.082 0.000 0.896 1152 L HN 0.302 nan 8.230 nan 0.000 0.432 1156 K N 1.538 121.896 120.400 -0.069 0.000 2.762 1156 K HA 0.170 4.489 4.320 -0.000 0.000 0.180 1156 K C -2.027 174.545 176.600 -0.047 0.000 1.067 1156 K CA -1.661 54.587 56.287 -0.065 0.000 0.973 1156 K CB 1.236 33.680 32.500 -0.093 0.000 1.290 1156 K HN -0.059 nan 8.250 nan 0.000 0.604 1157 P HA -0.232 nan 4.420 nan 0.000 0.216 1157 P C 1.144 178.432 177.300 -0.020 0.000 1.150 1157 P CA 1.254 64.350 63.100 -0.007 0.000 0.837 1157 P CB 0.417 32.118 31.700 0.002 0.000 0.786 1158 A N 0.956 123.753 122.820 -0.038 0.000 1.930 1158 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 1158 A C 2.436 179.965 177.584 -0.091 0.000 1.175 1158 A CA 1.794 53.799 52.037 -0.053 0.000 0.627 1158 A CB -1.398 17.571 19.000 -0.051 0.000 0.815 1158 A HN 0.408 nan 8.150 nan 0.000 0.443 1159 Q N -0.699 119.042 119.800 -0.097 0.000 2.245 1159 Q HA 0.117 4.457 4.340 -0.000 0.000 0.201 1159 Q C 1.968 177.870 176.000 -0.164 0.000 0.955 1159 Q CA 1.217 56.922 55.803 -0.164 0.000 0.870 1159 Q CB -0.401 28.288 28.738 -0.083 0.000 0.945 1159 Q HN 0.450 nan 8.270 nan 0.000 0.461 1160 A N 2.213 124.975 122.820 -0.096 0.000 1.877 1160 A HA -0.210 4.110 4.320 -0.000 0.000 0.216 1160 A C 2.162 179.541 177.584 -0.343 0.000 1.186 1160 A CA 1.697 53.594 52.037 -0.234 0.000 0.620 1160 A CB -0.637 18.266 19.000 -0.163 0.000 0.822 1160 A HN 0.424 nan 8.150 nan 0.000 0.443 1161 K N -0.294 120.053 120.400 -0.089 0.000 2.063 1161 K HA -0.236 4.084 4.320 -0.000 0.000 0.208 1161 K C 2.079 178.651 176.600 -0.046 0.000 1.048 1161 K CA 1.824 58.130 56.287 0.032 0.000 0.928 1161 K CB -0.198 32.315 32.500 0.021 0.000 0.713 1161 K HN 0.645 nan 8.250 nan 0.000 0.442 1162 E N -0.651 119.454 120.200 -0.158 0.000 2.085 1162 E HA -0.218 4.132 4.350 -0.000 0.000 0.194 1162 E C 1.794 178.262 176.600 -0.220 0.000 0.994 1162 E CA 1.346 57.611 56.400 -0.225 0.000 0.801 1162 E CB -0.087 29.396 29.700 -0.361 0.000 0.743 1162 E HN 0.364 nan 8.360 nan 0.000 0.453 1163 Y N -0.599 119.618 120.300 -0.138 0.000 2.200 1163 Y HA -0.161 4.389 4.550 -0.000 0.000 0.290 1163 Y C 2.032 177.896 175.900 -0.059 0.000 1.137 1163 Y CA 0.966 59.001 58.100 -0.108 0.000 1.163 1163 Y CB -0.502 37.881 38.460 -0.128 0.000 0.988 1163 Y HN 0.123 nan 8.280 nan 0.000 0.518 1164 F N 0.347 120.387 119.950 0.150 0.000 2.171 1164 F HA -0.156 4.371 4.527 -0.000 0.000 0.300 1164 F C 2.178 177.985 175.800 0.011 0.000 1.090 1164 F CA 1.141 59.179 58.000 0.062 0.000 1.293 1164 F CB -1.011 37.981 39.000 -0.014 0.000 1.013 1164 F HN 0.141 nan 8.300 nan 0.000 0.486 1165 E N 0.202 120.488 120.200 0.143 0.000 2.106 1165 E HA -0.193 4.157 4.350 -0.000 0.000 0.192 1165 E C 2.073 178.676 176.600 0.006 0.000 0.984 1165 E CA 1.139 57.579 56.400 0.066 0.000 0.806 1165 E CB -0.208 29.506 29.700 0.023 0.000 0.750 1165 E HN 0.407 nan 8.360 nan 0.000 0.458 1166 K N 0.562 120.910 120.400 -0.087 0.000 2.097 1166 K HA -0.107 4.213 4.320 -0.000 0.000 0.206 1166 K C 2.417 178.892 176.600 -0.208 0.000 1.049 1166 K CA 1.146 57.264 56.287 -0.283 0.000 0.933 1166 K CB -0.195 31.892 32.500 -0.689 0.000 0.717 1166 K HN -0.055 nan 8.250 nan 0.000 0.442 1167 S N 1.245 116.945 115.700 0.001 0.000 2.356 1167 S HA -0.096 4.374 4.470 -0.000 0.000 0.223 1167 S C 1.909 176.574 174.600 0.108 0.000 1.032 1167 S CA 1.012 59.305 58.200 0.156 0.000 1.005 1167 S CB -0.201 63.164 63.200 0.274 0.000 0.867 1167 S HN 0.207 nan 8.310 nan 0.000 0.449 1168 L N 0.802 122.089 121.223 0.107 0.000 2.201 1168 L HA 0.009 4.349 4.340 -0.000 0.000 0.212 1168 L C 2.780 179.691 176.870 0.068 0.000 1.105 1168 L CA 0.958 55.861 54.840 0.105 0.000 0.775 1168 L CB -0.421 41.733 42.059 0.158 0.000 0.913 1168 L HN 0.275 nan 8.230 nan 0.000 0.440 1169 R N -0.160 120.359 120.500 0.033 0.000 2.189 1169 R HA -0.039 4.301 4.340 -0.000 0.000 0.218 1169 R C 2.087 178.395 176.300 0.013 0.000 1.074 1169 R CA 0.840 56.947 56.100 0.012 0.000 0.991 1169 R CB -0.097 30.188 30.300 -0.024 0.000 0.883 1169 R HN 0.402 nan 8.270 nan 0.000 0.457 1170 L N -0.215 121.022 121.223 0.024 0.000 2.127 1170 L HA 0.032 4.372 4.340 -0.000 0.000 0.203 1170 L C 0.524 177.420 176.870 0.044 0.000 1.080 1170 L CA 0.570 55.436 54.840 0.043 0.000 0.768 1170 L CB -0.054 42.055 42.059 0.085 0.000 0.924 1170 L HN 0.090 nan 8.230 nan 0.000 0.444 1171 N N -0.800 117.931 118.700 0.052 0.000 2.599 1171 N HA 0.144 4.884 4.740 -0.000 0.000 0.283 1171 N C 0.196 175.738 175.510 0.053 0.000 1.160 1171 N CA -0.281 52.795 53.050 0.044 0.000 0.869 1171 N CB 1.305 39.816 38.487 0.039 0.000 1.448 1171 N HN -0.123 nan 8.380 nan 0.000 0.535 1172 R N 1.910 122.438 120.500 0.046 0.000 2.189 1172 R HA 0.139 4.479 4.340 -0.000 0.000 0.223 1172 R C -0.304 176.027 176.300 0.051 0.000 1.092 1172 R CA 0.792 56.925 56.100 0.055 0.000 0.989 1172 R CB 0.139 30.460 30.300 0.035 0.000 0.876 1172 R HN 0.487 nan 8.270 nan 0.000 0.457 1173 N N 2.158 120.878 118.700 0.035 0.000 3.298 1173 N HA 0.026 4.766 4.740 -0.000 0.000 0.292 1173 N C -1.061 174.467 175.510 0.029 0.000 1.271 1173 N CA 0.310 53.374 53.050 0.024 0.000 1.184 1173 N CB 1.107 39.599 38.487 0.008 0.000 1.452 1173 N HN 0.263 nan 8.380 nan 0.000 0.534 1174 Q N 0.214 120.042 119.800 0.047 0.000 2.616 1174 Q HA 0.245 4.585 4.340 -0.000 0.000 0.250 1174 Q C -1.975 174.063 176.000 0.062 0.000 0.991 1174 Q CA -1.543 54.289 55.803 0.048 0.000 0.707 1174 Q CB 1.984 30.757 28.738 0.058 0.000 1.247 1174 Q HN 0.082 nan 8.270 nan 0.000 0.491 1175 P HA -0.315 nan 4.420 nan 0.000 0.216 1175 P C 1.471 178.886 177.300 0.191 0.000 1.157 1175 P CA 1.954 65.139 63.100 0.141 0.000 0.880 1175 P CB 0.235 31.977 31.700 0.070 0.000 0.791 1176 S N -1.288 114.469 115.700 0.096 0.000 2.383 1176 S HA -0.144 4.326 4.470 -0.000 0.000 0.229 1176 S C 1.980 176.510 174.600 -0.116 0.000 1.030 1176 S CA 1.687 59.887 58.200 -0.001 0.000 1.002 1176 S CB -1.750 61.447 63.200 -0.006 0.000 0.829 1176 S HN -0.023 nan 8.310 nan 0.000 0.467 1177 V N 2.470 122.338 119.914 -0.076 0.000 2.358 1177 V HA -0.029 4.091 4.120 -0.000 0.000 0.246 1177 V C 3.124 179.093 176.094 -0.209 0.000 1.047 1177 V CA 1.477 63.679 62.300 -0.164 0.000 1.035 1177 V CB -1.492 30.338 31.823 0.012 0.000 0.658 1177 V HN 0.664 nan 8.190 nan 0.000 0.452 1178 A N -0.000 122.799 122.820 -0.034 0.000 1.930 1178 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 1178 A C 2.146 179.692 177.584 -0.063 0.000 1.175 1178 A CA 1.890 53.969 52.037 0.070 0.000 0.627 1178 A CB -0.514 18.617 19.000 0.217 0.000 0.815 1178 A HN 0.454 nan 8.150 nan 0.000 0.443 1179 L N -0.151 120.957 121.223 -0.192 0.000 2.046 1179 L HA -0.048 4.292 4.340 -0.000 0.000 0.208 1179 L C 1.053 177.706 176.870 -0.362 0.000 1.077 1179 L CA 1.299 55.874 54.840 -0.441 0.000 0.747 1179 L CB -0.581 41.027 42.059 -0.751 0.000 0.896 1179 L HN 0.275 nan 8.230 nan 0.000 0.432 1183 D N 0.685 121.101 120.400 0.027 0.000 2.097 1183 D HA -0.076 4.564 4.640 -0.000 0.000 0.195 1183 D C 1.807 178.173 176.300 0.110 0.000 0.989 1183 D CA 1.844 55.879 54.000 0.058 0.000 0.827 1183 D CB -0.113 40.666 40.800 -0.036 0.000 0.966 1183 D HN 0.444 nan 8.370 nan 0.000 0.456 1184 L N -0.204 121.047 121.223 0.046 0.000 2.017 1184 L HA -0.136 4.203 4.340 -0.000 0.000 0.208 1184 L C 2.630 179.531 176.870 0.052 0.000 1.073 1184 L CA 0.678 55.551 54.840 0.054 0.000 0.745 1184 L CB -0.346 41.746 42.059 0.054 0.000 0.894 1184 L HN 0.142 nan 8.230 nan 0.000 0.432 1185 L N -1.688 119.570 121.223 0.059 0.000 2.046 1185 L HA -0.264 4.075 4.340 -0.000 0.000 0.208 1185 L C 2.604 179.513 176.870 0.065 0.000 1.077 1185 L CA 1.268 56.144 54.840 0.061 0.000 0.747 1185 L CB -0.668 41.463 42.059 0.119 0.000 0.896 1185 L HN 0.220 nan 8.230 nan 0.000 0.432 1186 Y N 1.266 121.604 120.300 0.063 0.000 2.165 1186 Y HA -0.273 4.277 4.550 -0.000 0.000 0.286 1186 Y C 2.437 178.363 175.900 0.043 0.000 1.155 1186 Y CA 1.638 59.805 58.100 0.111 0.000 1.164 1186 Y CB -0.101 38.452 38.460 0.155 0.000 0.978 1186 Y HN -0.005 nan 8.280 nan 0.000 0.513 1187 K N 0.033 120.448 120.400 0.024 0.000 2.362 1187 K HA -0.136 4.184 4.320 -0.000 0.000 0.200 1187 K C 1.384 177.894 176.600 -0.150 0.000 1.046 1187 K CA 1.484 57.732 56.287 -0.065 0.000 0.952 1187 K CB -0.074 32.455 32.500 0.048 0.000 0.753 1187 K HN 0.491 nan 8.250 nan 0.000 0.466 1188 E N 0.201 120.305 120.200 -0.160 0.000 2.474 1188 E HA 0.095 4.445 4.350 -0.000 0.000 0.195 1188 E C -0.290 176.134 176.600 -0.294 0.000 1.039 1188 E CA -0.141 56.159 56.400 -0.168 0.000 0.881 1188 E CB 0.322 29.961 29.700 -0.102 0.000 0.970 1188 E HN 0.110 nan 8.360 nan 0.000 0.486 1189 R N 0.276 120.468 120.500 -0.513 0.000 3.951 1189 R HA -0.179 4.161 4.340 -0.000 0.000 0.352 1189 R C -0.695 175.024 176.300 -0.968 0.000 1.178 1189 R CA 0.718 56.219 56.100 -0.997 0.000 0.949 1189 R CB -1.792 28.139 30.300 -0.614 0.000 1.452 1189 R HN 0.206 nan 8.270 nan 0.000 0.540 1190 E N 0.571 120.469 120.200 -0.503 0.000 2.122 1190 E HA 0.007 4.357 4.350 -0.000 0.000 0.288 1190 E C 0.105 176.664 176.600 -0.068 0.000 1.260 1190 E CA -0.278 55.990 56.400 -0.221 0.000 1.344 1190 E CB 0.059 29.718 29.700 -0.067 0.000 1.337 1190 E HN 0.277 nan 8.360 nan 0.000 0.484 1191 Y N -0.138 120.225 120.300 0.104 0.000 2.165 1191 Y HA -0.283 4.267 4.550 -0.000 0.000 0.286 1191 Y C 2.179 178.339 175.900 0.434 0.000 1.155 1191 Y CA 0.689 58.925 58.100 0.227 0.000 1.164 1191 Y CB -0.715 37.780 38.460 0.058 0.000 0.978 1191 Y HN 0.175 nan 8.280 nan 0.000 0.513 1192 V N 0.401 120.625 119.914 0.516 0.000 2.307 1192 V HA -0.198 3.922 4.120 -0.000 0.000 0.245 1192 V C -0.359 175.883 176.094 0.247 0.000 1.045 1192 V CA 1.965 64.525 62.300 0.434 0.000 1.024 1192 V CB -1.750 30.247 31.823 0.290 0.000 0.651 1192 V HN 0.282 nan 8.190 nan 0.000 0.449 1193 P HA -0.078 nan 4.420 nan 0.000 0.217 1193 P C 1.711 179.205 177.300 0.322 0.000 1.151 1193 P CA 1.771 64.998 63.100 0.211 0.000 0.828 1193 P CB -0.135 31.693 31.700 0.214 0.000 0.788 1194 A N 0.154 123.180 122.820 0.342 0.000 1.908 1194 A HA -0.249 4.071 4.320 -0.000 0.000 0.218 1194 A C 2.421 180.235 177.584 0.383 0.000 1.181 1194 A CA 1.768 54.038 52.037 0.389 0.000 0.627 1194 A CB -1.236 18.012 19.000 0.413 0.000 0.818 1194 A HN 0.031 nan 8.150 nan 0.000 0.445 1195 R N -0.559 120.135 120.500 0.323 0.000 2.081 1195 R HA -0.192 4.148 4.340 -0.000 0.000 0.235 1195 R C 2.388 178.767 176.300 0.132 0.000 1.131 1195 R CA 1.858 58.069 56.100 0.184 0.000 0.960 1195 R CB -0.336 29.872 30.300 -0.153 0.000 0.856 1195 R HN 0.705 nan 8.270 nan 0.000 0.436 1196 Q N -0.834 118.997 119.800 0.052 0.000 2.045 1196 Q HA -0.230 4.110 4.340 -0.000 0.000 0.206 1196 Q C 1.912 177.890 176.000 -0.037 0.000 0.991 1196 Q CA 2.264 58.033 55.803 -0.056 0.000 0.851 1196 Q CB -0.259 28.378 28.738 -0.169 0.000 0.911 1196 Q HN 0.427 nan 8.270 nan 0.000 0.418 1197 Y N -1.370 118.999 120.300 0.115 0.000 2.224 1197 Y HA -0.257 4.293 4.550 -0.000 0.000 0.289 1197 Y C 2.063 178.055 175.900 0.153 0.000 1.146 1197 Y CA 1.347 59.512 58.100 0.109 0.000 1.182 1197 Y CB -0.399 38.116 38.460 0.092 0.000 0.983 1197 Y HN 0.221 nan 8.280 nan 0.000 0.524 1198 Y N 1.015 121.468 120.300 0.255 0.000 2.200 1198 Y HA -0.237 4.313 4.550 -0.000 0.000 0.290 1198 Y C 1.983 178.034 175.900 0.252 0.000 1.137 1198 Y CA 1.712 59.967 58.100 0.257 0.000 1.163 1198 Y CB -0.353 38.230 38.460 0.204 0.000 0.988 1198 Y HN 0.062 nan 8.280 nan 0.000 0.518 1199 D N 0.036 120.619 120.400 0.306 0.000 2.123 1199 D HA -0.194 4.445 4.640 -0.000 0.000 0.196 1199 D C 2.146 178.470 176.300 0.040 0.000 0.992 1199 D CA 1.323 55.417 54.000 0.158 0.000 0.833 1199 D CB -0.553 40.293 40.800 0.077 0.000 0.954 1199 D HN 0.367 nan 8.370 nan 0.000 0.455 1200 L N 0.220 121.472 121.223 0.048 0.000 2.046 1200 L HA -0.125 4.215 4.340 -0.000 0.000 0.208 1200 L C 2.069 178.942 176.870 0.006 0.000 1.077 1200 L CA 1.454 56.306 54.840 0.020 0.000 0.747 1200 L CB -0.883 41.204 42.059 0.046 0.000 0.896 1200 L HN 0.038 nan 8.230 nan 0.000 0.432 1201 F N 0.416 120.293 119.950 -0.122 0.000 2.146 1201 F HA -0.043 4.484 4.527 -0.000 0.000 0.298 1201 F C 2.214 177.871 175.800 -0.238 0.000 1.096 1201 F CA 1.371 59.247 58.000 -0.207 0.000 1.275 1201 F CB -0.822 37.972 39.000 -0.345 0.000 1.008 1201 F HN 0.091 nan 8.300 nan 0.000 0.480 1202 A N 1.031 123.426 122.820 -0.709 0.000 1.978 1202 A HA -0.239 4.081 4.320 -0.000 0.000 0.220 1202 A C 2.030 179.349 177.584 -0.442 0.000 1.170 1202 A CA 1.555 53.168 52.037 -0.706 0.000 0.636 1202 A CB -1.128 17.766 19.000 -0.176 0.000 0.810 1202 A HN 0.741 nan 8.150 nan 0.000 0.448 1203 Q N -0.606 119.027 119.800 -0.278 0.000 2.387 1203 Q HA 0.150 4.490 4.340 -0.000 0.000 0.211 1203 Q C 1.049 176.934 176.000 -0.192 0.000 0.952 1203 Q CA 0.585 56.281 55.803 -0.179 0.000 0.957 1203 Q CB -0.370 28.307 28.738 -0.102 0.000 1.002 1203 Q HN 0.437 nan 8.270 nan 0.000 0.502 1204 G N 0.324 108.942 108.800 -0.303 0.000 3.044 1204 G HA2 0.273 4.233 3.960 -0.000 0.000 0.223 1204 G HA3 0.273 4.233 3.960 -0.000 0.000 0.223 1204 G C 0.905 175.665 174.900 -0.233 0.000 1.123 1204 G CA -0.072 44.891 45.100 -0.227 0.000 0.765 1204 G HN 0.509 nan 8.290 nan 0.000 0.546 1205 G N 0.028 108.644 108.800 -0.306 0.000 2.361 1205 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.294 1205 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.294 1205 G C 0.780 175.577 174.900 -0.172 0.000 1.004 1205 G CA 0.482 45.450 45.100 -0.220 0.000 0.870 1205 G HN 1.199 nan 8.290 nan 0.000 0.510 1206 G N -0.495 108.165 108.800 -0.233 0.000 4.804 1206 G HA2 0.502 4.462 3.960 -0.000 0.000 0.310 1206 G HA3 0.502 4.462 3.960 -0.000 0.000 0.310 1206 G C 0.493 175.451 174.900 0.096 0.000 1.389 1206 G CA -0.361 44.713 45.100 -0.043 0.000 1.106 1206 G HN 0.465 nan 8.290 nan 0.000 0.595 1207 Q N 0.852 120.703 119.800 0.085 0.000 2.479 1207 Q HA 0.108 4.448 4.340 -0.000 0.000 0.267 1207 Q C 0.138 176.233 176.000 0.158 0.000 1.071 1207 Q CA 0.596 56.505 55.803 0.177 0.000 0.935 1207 Q CB 0.944 29.736 28.738 0.089 0.000 1.295 1207 Q HN 0.706 nan 8.270 nan 0.000 0.476 1208 N N -2.018 116.730 118.700 0.080 0.000 3.039 1208 N HA 0.335 5.075 4.740 -0.000 0.000 0.257 1208 N C -0.096 175.211 175.510 -0.338 0.000 1.497 1208 N CA -0.092 52.916 53.050 -0.069 0.000 0.861 1208 N CB 0.065 38.498 38.487 -0.091 0.000 1.479 1208 N HN 0.348 nan 8.380 nan 0.000 0.547 1209 A N 0.369 122.671 122.820 -0.865 0.000 1.892 1209 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 1209 A C 2.089 179.500 177.584 -0.288 0.000 1.188 1209 A CA 2.084 53.713 52.037 -0.679 0.000 0.631 1209 A CB -0.840 17.740 19.000 -0.700 0.000 0.822 1209 A HN 0.732 nan 8.150 nan 0.000 0.447 1210 R N 0.178 120.531 120.500 -0.244 0.000 2.082 1210 R HA -0.168 4.172 4.340 -0.000 0.000 0.234 1210 R C 2.564 178.769 176.300 -0.158 0.000 1.136 1210 R CA 2.404 58.404 56.100 -0.167 0.000 0.935 1210 R CB -0.477 29.732 30.300 -0.152 0.000 0.842 1210 R HN 0.657 nan 8.270 nan 0.000 0.430 1211 S N 0.665 116.265 115.700 -0.168 0.000 2.383 1211 S HA -0.139 4.330 4.470 -0.000 0.000 0.229 1211 S C 2.211 176.788 174.600 -0.038 0.000 1.030 1211 S CA 1.214 59.335 58.200 -0.132 0.000 1.002 1211 S CB -0.562 62.539 63.200 -0.165 0.000 0.829 1211 S HN 0.376 nan 8.310 nan 0.000 0.467 1212 L N 0.117 121.269 121.223 -0.118 0.000 2.056 1212 L HA -0.009 4.331 4.340 -0.000 0.000 0.207 1212 L C 2.682 179.450 176.870 -0.171 0.000 1.078 1212 L CA 1.108 55.821 54.840 -0.212 0.000 0.749 1212 L CB -0.600 41.392 42.059 -0.112 0.000 0.901 1212 L HN 0.326 nan 8.230 nan 0.000 0.433 1213 L N -0.198 120.950 121.223 -0.124 0.000 2.046 1213 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 1213 L C 2.287 179.057 176.870 -0.166 0.000 1.077 1213 L CA 1.523 56.303 54.840 -0.100 0.000 0.747 1213 L CB -0.487 41.535 42.059 -0.061 0.000 0.896 1213 L HN 0.126 nan 8.230 nan 0.000 0.432 1214 L N -0.271 120.829 121.223 -0.205 0.000 2.083 1214 L HA 0.015 4.355 4.340 -0.000 0.000 0.209 1214 L C 2.303 178.900 176.870 -0.456 0.000 1.083 1214 L CA 2.041 56.681 54.840 -0.335 0.000 0.752 1214 L CB -1.428 40.511 42.059 -0.199 0.000 0.899 1214 L HN 0.288 nan 8.230 nan 0.000 0.433 1215 G N -0.229 108.303 108.800 -0.447 0.000 2.418 1215 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.217 1215 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.217 1215 G C 1.637 176.478 174.900 -0.099 0.000 1.158 1215 G CA 1.173 45.925 45.100 -0.581 0.000 0.771 1215 G HN 0.474 nan 8.290 nan 0.000 0.545 1216 I N 0.229 120.797 120.570 -0.003 0.000 2.163 1216 I HA -0.187 3.983 4.170 -0.000 0.000 0.243 1216 I C 3.068 179.183 176.117 -0.002 0.000 1.085 1216 I CA 1.200 62.535 61.300 0.058 0.000 1.347 1216 I CB -0.196 37.825 38.000 0.034 0.000 1.044 1216 I HN 0.075 nan 8.210 nan 0.000 0.408 1217 R N 0.425 120.869 120.500 -0.094 0.000 2.081 1217 R HA -0.125 4.214 4.340 -0.000 0.000 0.235 1217 R C 2.325 178.580 176.300 -0.075 0.000 1.131 1217 R CA 1.274 57.313 56.100 -0.100 0.000 0.960 1217 R CB -0.403 29.747 30.300 -0.250 0.000 0.856 1217 R HN 0.330 nan 8.270 nan 0.000 0.436 1218 L N 0.052 121.199 121.223 -0.127 0.000 2.027 1218 L HA -0.139 4.201 4.340 -0.000 0.000 0.206 1218 L C 2.695 179.646 176.870 0.134 0.000 1.074 1218 L CA 1.177 56.042 54.840 0.042 0.000 0.745 1218 L CB -0.624 41.427 42.059 -0.013 0.000 0.898 1218 L HN 0.265 nan 8.230 nan 0.000 0.433 1219 A N 0.252 123.112 122.820 0.066 0.000 1.927 1219 A HA -0.280 4.040 4.320 -0.000 0.000 0.220 1219 A C 2.288 179.921 177.584 0.082 0.000 1.185 1219 A CA 2.093 54.190 52.037 0.099 0.000 0.639 1219 A CB -0.434 18.599 19.000 0.056 0.000 0.820 1219 A HN 0.378 nan 8.150 nan 0.000 0.451 1220 K N -0.717 119.701 120.400 0.029 0.000 2.103 1220 K HA -0.003 4.317 4.320 -0.000 0.000 0.204 1220 K C 1.812 178.357 176.600 -0.092 0.000 1.052 1220 K CA 1.171 57.453 56.287 -0.009 0.000 0.945 1220 K CB -0.290 32.209 32.500 -0.002 0.000 0.722 1220 K HN 0.312 nan 8.250 nan 0.000 0.443 1221 V N 0.711 120.508 119.914 -0.196 0.000 2.407 1221 V HA -0.192 3.928 4.120 -0.000 0.000 0.248 1221 V C 1.359 177.139 176.094 -0.524 0.000 1.055 1221 V CA 1.591 63.608 62.300 -0.471 0.000 1.049 1221 V CB -0.406 30.918 31.823 -0.832 0.000 0.662 1221 V HN 0.181 nan 8.190 nan 0.000 0.455 1222 F N -0.224 119.694 119.950 -0.054 0.000 2.664 1222 F HA 0.286 4.813 4.527 -0.000 0.000 0.301 1222 F C 1.037 176.827 175.800 -0.017 0.000 1.126 1222 F CA -0.508 57.479 58.000 -0.020 0.000 1.373 1222 F CB -0.957 38.043 39.000 0.001 0.000 1.042 1222 F HN 0.208 nan 8.300 nan 0.000 0.535 1223 E N 0.788 121.019 120.200 0.051 0.000 2.238 1223 E HA -0.286 4.063 4.350 -0.000 0.000 0.219 1223 E C -0.470 176.164 176.600 0.056 0.000 1.275 1223 E CA 0.482 56.904 56.400 0.037 0.000 0.714 1223 E CB -1.067 28.646 29.700 0.021 0.000 1.154 1223 E HN 0.299 nan 8.360 nan 0.000 0.363 1224 D N -0.746 119.694 120.400 0.065 0.000 2.493 1224 D HA 0.283 4.923 4.640 -0.000 0.000 0.235 1224 D C 1.206 177.517 176.300 0.018 0.000 1.117 1224 D CA 0.526 54.551 54.000 0.041 0.000 0.930 1224 D CB 0.321 41.148 40.800 0.046 0.000 1.010 1224 D HN 0.291 nan 8.370 nan 0.000 0.514 1225 R N 2.124 122.634 120.500 0.016 0.000 2.120 1225 R HA -0.109 4.231 4.340 -0.000 0.000 0.234 1225 R C 1.899 178.200 176.300 0.000 0.000 1.123 1225 R CA 2.308 58.419 56.100 0.018 0.000 0.975 1225 R CB -1.789 28.523 30.300 0.020 0.000 0.866 1225 R HN 0.589 nan 8.270 nan 0.000 0.446 1226 D N -0.452 119.937 120.400 -0.018 0.000 2.104 1226 D HA -0.170 4.470 4.640 -0.000 0.000 0.194 1226 D C 2.176 178.418 176.300 -0.096 0.000 0.994 1226 D CA 1.891 55.866 54.000 -0.042 0.000 0.830 1226 D CB -0.825 39.949 40.800 -0.042 0.000 0.959 1226 D HN 0.485 nan 8.370 nan 0.000 0.452 1227 T N -0.344 114.130 114.554 -0.133 0.000 2.812 1227 T HA 0.231 4.581 4.350 -0.000 0.000 0.264 1227 T C 2.664 177.210 174.700 -0.256 0.000 1.042 1227 T CA 1.436 63.356 62.100 -0.300 0.000 1.140 1227 T CB -0.351 68.349 68.868 -0.281 0.000 0.870 1227 T HN 0.571 nan 8.240 nan 0.000 0.445 1228 A N 1.798 124.575 122.820 -0.072 0.000 1.865 1228 A HA 0.033 4.353 4.320 -0.000 0.000 0.217 1228 A C 2.659 180.268 177.584 0.040 0.000 1.191 1228 A CA 2.099 54.154 52.037 0.029 0.000 0.623 1228 A CB -1.295 17.754 19.000 0.081 0.000 0.826 1228 A HN 0.506 nan 8.150 nan 0.000 0.444 1229 A N -0.927 121.922 122.820 0.047 0.000 1.883 1229 A HA -0.131 4.189 4.320 -0.000 0.000 0.217 1229 A C 2.514 180.112 177.584 0.024 0.000 1.186 1229 A CA 2.419 54.506 52.037 0.083 0.000 0.624 1229 A CB -1.154 17.885 19.000 0.064 0.000 0.822 1229 A HN 0.645 nan 8.150 nan 0.000 0.444 1230 S N -1.521 114.148 115.700 -0.052 0.000 2.351 1230 S HA -0.206 4.264 4.470 -0.000 0.000 0.220 1230 S C 1.990 176.587 174.600 -0.005 0.000 1.035 1230 S CA 1.847 60.006 58.200 -0.069 0.000 1.031 1230 S CB -0.617 62.480 63.200 -0.173 0.000 0.928 1230 S HN 0.554 nan 8.310 nan 0.000 0.433 1231 Y N 1.961 122.233 120.300 -0.047 0.000 2.165 1231 Y HA -0.009 4.541 4.550 -0.000 0.000 0.286 1231 Y C 2.838 178.616 175.900 -0.204 0.000 1.155 1231 Y CA 0.482 58.535 58.100 -0.078 0.000 1.164 1231 Y CB -1.516 36.905 38.460 -0.065 0.000 0.978 1231 Y HN 0.414 nan 8.280 nan 0.000 0.513 1232 G N 0.182 108.850 108.800 -0.220 0.000 2.469 1232 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.219 1232 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.219 1232 G C 2.031 176.826 174.900 -0.175 0.000 1.150 1232 G CA 2.212 46.871 45.100 -0.735 0.000 0.763 1232 G HN 0.447 nan 8.290 nan 0.000 0.561 1233 L N -0.158 121.067 121.223 0.003 0.000 2.027 1233 L HA 0.032 4.372 4.340 -0.000 0.000 0.206 1233 L C 2.759 179.643 176.870 0.024 0.000 1.074 1233 L CA 2.654 57.526 54.840 0.054 0.000 0.745 1233 L CB -1.510 40.581 42.059 0.053 0.000 0.898 1233 L HN 0.441 nan 8.230 nan 0.000 0.433 1234 Q N -0.845 118.982 119.800 0.044 0.000 2.181 1234 Q HA -0.210 4.130 4.340 -0.000 0.000 0.205 1234 Q C 2.273 178.302 176.000 0.049 0.000 0.980 1234 Q CA 1.589 57.422 55.803 0.050 0.000 0.862 1234 Q CB -0.177 28.633 28.738 0.120 0.000 0.905 1234 Q HN 0.708 nan 8.270 nan 0.000 0.429 1235 L N 1.264 122.527 121.223 0.067 0.000 2.007 1235 L HA -0.128 4.212 4.340 -0.000 0.000 0.205 1235 L C 2.522 179.403 176.870 0.018 0.000 1.073 1235 L CA 2.627 57.560 54.840 0.155 0.000 0.744 1235 L CB -0.876 41.237 42.059 0.090 0.000 0.898 1235 L HN 0.027 nan 8.230 nan 0.000 0.435 1236 K N -0.198 120.167 120.400 -0.058 0.000 2.286 1236 K HA -0.211 4.109 4.320 -0.000 0.000 0.203 1236 K C 2.333 178.728 176.600 -0.343 0.000 1.045 1236 K CA 1.998 58.004 56.287 -0.468 0.000 0.935 1236 K CB -0.900 31.617 32.500 0.028 0.000 0.737 1236 K HN 0.570 nan 8.250 nan 0.000 0.460 1237 R N -1.317 119.079 120.500 -0.173 0.000 2.142 1237 R HA 0.201 4.541 4.340 -0.000 0.000 0.204 1237 R C 1.803 177.975 176.300 -0.214 0.000 1.059 1237 R CA 0.358 56.365 56.100 -0.154 0.000 1.055 1237 R CB 0.092 30.337 30.300 -0.090 0.000 0.976 1237 R HN 0.267 nan 8.270 nan 0.000 0.483 1238 L N -0.171 120.878 121.223 -0.290 0.000 2.341 1238 L HA 0.085 4.425 4.340 -0.000 0.000 0.214 1238 L C -0.031 176.276 176.870 -0.938 0.000 1.115 1238 L CA 1.011 55.480 54.840 -0.619 0.000 0.820 1238 L CB 0.318 41.886 42.059 -0.818 0.000 0.944 1238 L HN 0.177 nan 8.230 nan 0.000 0.452 1239 Y N -1.701 118.555 120.300 -0.072 0.000 2.558 1239 Y HA 0.273 4.823 4.550 -0.000 0.000 0.316 1239 Y C -1.667 174.174 175.900 -0.099 0.000 0.967 1239 Y CA -2.017 56.056 58.100 -0.045 0.000 1.126 1239 Y CB -0.081 38.381 38.460 0.004 0.000 1.155 1239 Y HN -0.069 nan 8.280 nan 0.000 0.628 1240 P HA -0.168 nan 4.420 nan 0.000 0.217 1240 P C 1.425 178.727 177.300 0.002 0.000 1.148 1240 P CA 1.966 64.930 63.100 -0.226 0.000 0.828 1240 P CB 0.412 32.016 31.700 -0.160 0.000 0.783 1241 G N 0.130 108.982 108.800 0.085 0.000 2.459 1241 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.213 1241 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.213 1241 G C 0.718 175.721 174.900 0.173 0.000 1.155 1241 G CA 0.561 45.741 45.100 0.133 0.000 0.811 1241 G HN 0.499 nan 8.290 nan 0.000 0.534 1242 S N -0.003 115.810 115.700 0.187 0.000 2.542 1242 S HA -0.025 4.445 4.470 -0.000 0.000 0.287 1242 S C 1.469 176.165 174.600 0.161 0.000 1.315 1242 S CA -0.094 58.199 58.200 0.155 0.000 1.037 1242 S CB 0.637 63.919 63.200 0.136 0.000 0.822 1242 S HN 0.192 nan 8.310 nan 0.000 0.513 1243 L N 0.801 122.082 121.223 0.097 0.000 2.083 1243 L HA -0.115 4.224 4.340 -0.000 0.000 0.209 1243 L C 2.559 179.480 176.870 0.085 0.000 1.083 1243 L CA 1.930 56.816 54.840 0.076 0.000 0.752 1243 L CB -0.655 41.430 42.059 0.043 0.000 0.899 1243 L HN 0.823 nan 8.230 nan 0.000 0.433 1244 E N -0.651 119.599 120.200 0.083 0.000 2.097 1244 E HA -0.309 4.041 4.350 -0.000 0.000 0.196 1244 E C 1.807 178.518 176.600 0.185 0.000 1.000 1244 E CA 1.793 58.247 56.400 0.090 0.000 0.804 1244 E CB -0.485 29.234 29.700 0.032 0.000 0.740 1244 E HN 0.508 nan 8.360 nan 0.000 0.454 1245 Y N 1.664 122.043 120.300 0.133 0.000 2.165 1245 Y HA -0.274 4.276 4.550 -0.000 0.000 0.286 1245 Y C 2.034 178.056 175.900 0.204 0.000 1.155 1245 Y CA 1.643 59.877 58.100 0.223 0.000 1.164 1245 Y CB -0.214 38.361 38.460 0.193 0.000 0.978 1245 Y HN 0.022 nan 8.280 nan 0.000 0.513 1246 Q N 0.476 120.260 119.800 -0.026 0.000 2.030 1246 Q HA -0.232 4.108 4.340 -0.000 0.000 0.204 1246 Q C 2.108 178.038 176.000 -0.117 0.000 0.986 1246 Q CA 2.210 57.944 55.803 -0.116 0.000 0.843 1246 Q CB -0.503 28.231 28.738 -0.007 0.000 0.904 1246 Q HN 0.679 nan 8.270 nan 0.000 0.420 1247 E N 0.119 120.307 120.200 -0.020 0.000 2.085 1247 E HA -0.183 4.167 4.350 -0.000 0.000 0.194 1247 E C 1.821 178.425 176.600 0.008 0.000 0.994 1247 E CA 0.993 57.393 56.400 -0.000 0.000 0.801 1247 E CB -0.343 29.380 29.700 0.038 0.000 0.743 1247 E HN 0.245 nan 8.360 nan 0.000 0.453 1248 F N 2.488 122.376 119.950 -0.104 0.000 2.095 1248 F HA -0.222 4.305 4.527 -0.000 0.000 0.298 1248 F C 2.198 177.910 175.800 -0.146 0.000 1.104 1248 F CA 1.539 59.485 58.000 -0.091 0.000 1.232 1248 F CB -0.280 38.698 39.000 -0.036 0.000 0.987 1248 F HN -0.113 nan 8.300 nan 0.000 0.475 1249 Q N 0.703 120.125 119.800 -0.631 0.000 2.061 1249 Q HA -0.168 4.172 4.340 -0.000 0.000 0.204 1249 Q C 2.518 178.279 176.000 -0.398 0.000 0.984 1249 Q CA 1.785 57.188 55.803 -0.666 0.000 0.846 1249 Q CB -1.178 27.234 28.738 -0.543 0.000 0.902 1249 Q HN 0.567 nan 8.270 nan 0.000 0.421 1250 A N 0.791 123.460 122.820 -0.252 0.000 2.015 1250 A HA -0.151 4.169 4.320 -0.000 0.000 0.219 1250 A C 1.712 179.219 177.584 -0.127 0.000 1.163 1250 A CA 1.246 53.191 52.037 -0.154 0.000 0.646 1250 A CB -0.150 18.792 19.000 -0.096 0.000 0.806 1250 A HN 0.363 nan 8.150 nan 0.000 0.448 1251 E N -0.630 119.492 120.200 -0.130 0.000 2.415 1251 E HA 0.067 4.417 4.350 -0.000 0.000 0.197 1251 E C 0.937 177.479 176.600 -0.097 0.000 1.007 1251 E CA -0.297 56.061 56.400 -0.071 0.000 0.890 1251 E CB 0.153 29.852 29.700 -0.003 0.000 0.891 1251 E HN 0.545 nan 8.360 nan 0.000 0.496 1252 K N 0.000 120.265 120.400 -0.226 0.000 2.780 1252 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 1252 K CA 0.000 56.132 56.287 -0.258 0.000 0.838 1252 K CB 0.000 32.181 32.500 -0.532 0.000 1.064 1252 K HN 0.000 nan 8.250 nan 0.000 0.543