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 3kta_1_D DATA FIRST_RESID 1008 DATA SEQUENCE EKKNVFXRTF EAISRNFSEI FAKLSPGGSA RLILENPEDP FSGGLEIEAK DATA SEQUENCE PAXXXXKRIE AXSGGEKALT ALAFVFAIQK FKPAPFYLFD EIDAHLDDAN DATA SEQUENCE VKRVADLIKE SSKESQFIVI TLRDVXXANA DKIIGVSXRD GVSKVVSLSL DATA SEQUENCE EKAXKILEEI RK 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 1008 E HA 0.000 nan 4.350 nan 0.000 0.291 1008 E C 0.000 176.680 176.600 0.133 0.000 1.382 1008 E CA 0.000 56.455 56.400 0.092 0.000 0.976 1008 E CB 0.000 29.743 29.700 0.071 0.000 0.812 1009 K N 2.591 123.086 120.400 0.158 0.000 2.209 1009 K HA -0.069 4.251 4.320 -0.000 0.000 0.204 1009 K C 1.958 178.793 176.600 0.392 0.000 1.048 1009 K CA 1.823 58.240 56.287 0.218 0.000 0.940 1009 K CB 0.055 32.631 32.500 0.126 0.000 0.729 1009 K HN -0.017 nan 8.250 nan 0.000 0.451 1010 K N 1.036 121.648 120.400 0.352 0.000 2.057 1010 K HA -0.124 4.196 4.320 -0.000 0.000 0.206 1010 K C 1.602 178.305 176.600 0.173 0.000 1.050 1010 K CA 1.511 57.919 56.287 0.202 0.000 0.935 1010 K CB -0.036 32.475 32.500 0.019 0.000 0.715 1010 K HN 0.167 nan 8.250 nan 0.000 0.439 1011 N N 0.618 119.404 118.700 0.143 0.000 2.142 1011 N HA -0.132 4.608 4.740 -0.000 0.000 0.186 1011 N C 1.843 177.437 175.510 0.140 0.000 1.023 1011 N CA 1.249 54.367 53.050 0.114 0.000 0.852 1011 N CB -0.324 38.215 38.487 0.085 0.000 0.998 1011 N HN 0.027 nan 8.380 nan 0.000 0.424 1012 V N 1.226 121.246 119.914 0.178 0.000 2.358 1012 V HA -0.133 3.986 4.120 -0.000 0.000 0.246 1012 V C 1.346 177.565 176.094 0.209 0.000 1.047 1012 V CA 0.731 63.138 62.300 0.178 0.000 1.035 1012 V CB -0.577 31.354 31.823 0.180 0.000 0.658 1012 V HN 0.165 nan 8.190 nan 0.000 0.452 1016 T N 1.577 115.972 114.554 -0.264 0.000 2.708 1016 T HA -0.116 4.234 4.350 -0.000 0.000 0.266 1016 T C 1.281 175.588 174.700 -0.656 0.000 1.037 1016 T CA 1.866 63.584 62.100 -0.636 0.000 1.146 1016 T CB -0.405 68.238 68.868 -0.376 0.000 0.865 1016 T HN 0.245 nan 8.240 nan 0.000 0.435 1017 F N 2.454 121.997 119.950 -0.680 0.000 2.095 1017 F HA -0.124 4.403 4.527 -0.000 0.000 0.298 1017 F C 2.338 177.932 175.800 -0.342 0.000 1.104 1017 F CA 1.330 58.980 58.000 -0.582 0.000 1.232 1017 F CB -0.221 38.346 39.000 -0.722 0.000 0.987 1017 F HN 0.007 nan 8.300 nan 0.000 0.475 1018 E N 0.757 120.757 120.200 -0.333 0.000 2.110 1018 E HA -0.184 4.166 4.350 -0.000 0.000 0.193 1018 E C 2.426 178.825 176.600 -0.336 0.000 0.988 1018 E CA 1.137 57.344 56.400 -0.322 0.000 0.804 1018 E CB -0.906 28.744 29.700 -0.084 0.000 0.745 1018 E HN 0.531 nan 8.360 nan 0.000 0.458 1019 A N 1.264 123.877 122.820 -0.344 0.000 1.877 1019 A HA -0.133 4.187 4.320 -0.000 0.000 0.216 1019 A C 2.345 179.766 177.584 -0.272 0.000 1.186 1019 A CA 1.137 53.016 52.037 -0.262 0.000 0.620 1019 A CB -0.641 18.179 19.000 -0.300 0.000 0.822 1019 A HN 0.162 nan 8.150 nan 0.000 0.443 1020 I N -0.768 119.540 120.570 -0.436 0.000 2.252 1020 I HA -0.196 3.974 4.170 -0.000 0.000 0.245 1020 I C 2.827 178.809 176.117 -0.225 0.000 1.102 1020 I CA 1.391 62.509 61.300 -0.302 0.000 1.385 1020 I CB -0.245 37.540 38.000 -0.358 0.000 1.064 1020 I HN 0.412 nan 8.210 nan 0.000 0.414 1021 S N 0.839 116.268 115.700 -0.451 0.000 2.359 1021 S HA -0.262 4.207 4.470 -0.000 0.000 0.224 1021 S C 2.271 176.817 174.600 -0.089 0.000 1.035 1021 S CA 1.746 59.737 58.200 -0.348 0.000 1.018 1021 S CB -0.249 62.491 63.200 -0.766 0.000 0.876 1021 S HN 0.353 nan 8.310 nan 0.000 0.448 1022 R N 0.792 121.215 120.500 -0.129 0.000 2.073 1022 R HA -0.077 4.263 4.340 -0.000 0.000 0.234 1022 R C 2.025 178.329 176.300 0.006 0.000 1.134 1022 R CA 1.925 57.998 56.100 -0.046 0.000 0.952 1022 R CB -0.442 29.828 30.300 -0.051 0.000 0.850 1022 R HN 0.396 nan 8.270 nan 0.000 0.433 1023 N N 0.385 119.096 118.700 0.018 0.000 2.069 1023 N HA -0.215 4.524 4.740 -0.000 0.000 0.191 1023 N C 1.497 177.079 175.510 0.120 0.000 1.031 1023 N CA 1.461 54.551 53.050 0.066 0.000 0.852 1023 N CB -0.613 37.923 38.487 0.082 0.000 1.018 1023 N HN 0.213 nan 8.380 nan 0.000 0.423 1024 F N 1.950 121.907 119.950 0.011 0.000 2.095 1024 F HA -0.159 4.368 4.527 -0.000 0.000 0.298 1024 F C 2.329 178.189 175.800 0.100 0.000 1.104 1024 F CA 1.300 59.346 58.000 0.076 0.000 1.232 1024 F CB -0.528 38.521 39.000 0.082 0.000 0.987 1024 F HN -0.074 nan 8.300 nan 0.000 0.475 1025 S N 0.102 115.749 115.700 -0.089 0.000 2.368 1025 S HA -0.201 4.269 4.470 -0.000 0.000 0.225 1025 S C 1.846 176.398 174.600 -0.081 0.000 1.030 1025 S CA 1.576 59.683 58.200 -0.156 0.000 0.999 1025 S CB -0.437 62.743 63.200 -0.033 0.000 0.844 1025 S HN 0.528 nan 8.310 nan 0.000 0.459 1026 E N 0.658 120.837 120.200 -0.035 0.000 2.072 1026 E HA -0.057 4.293 4.350 -0.000 0.000 0.191 1026 E C 2.005 178.584 176.600 -0.036 0.000 0.985 1026 E CA 0.974 57.360 56.400 -0.023 0.000 0.801 1026 E CB -0.248 29.448 29.700 -0.008 0.000 0.750 1026 E HN 0.461 nan 8.360 nan 0.000 0.452 1027 I N 0.405 120.961 120.570 -0.024 0.000 2.252 1027 I HA -0.238 3.932 4.170 -0.000 0.000 0.245 1027 I C 2.238 178.314 176.117 -0.068 0.000 1.102 1027 I CA 0.827 62.108 61.300 -0.031 0.000 1.385 1027 I CB -0.162 37.863 38.000 0.043 0.000 1.064 1027 I HN 0.066 nan 8.210 nan 0.000 0.414 1028 F N 1.748 121.541 119.950 -0.261 0.000 2.134 1028 F HA -0.230 4.297 4.527 -0.000 0.000 0.299 1028 F C 2.499 178.189 175.800 -0.183 0.000 1.097 1028 F CA 1.438 59.270 58.000 -0.280 0.000 1.264 1028 F CB -0.285 38.408 39.000 -0.511 0.000 1.001 1028 F HN 0.005 nan 8.300 nan 0.000 0.479 1029 A N -0.150 122.642 122.820 -0.047 0.000 1.978 1029 A HA -0.267 4.053 4.320 -0.000 0.000 0.220 1029 A C 2.196 179.679 177.584 -0.167 0.000 1.170 1029 A CA 2.030 54.014 52.037 -0.090 0.000 0.636 1029 A CB -0.789 18.197 19.000 -0.024 0.000 0.810 1029 A HN 0.477 nan 8.150 nan 0.000 0.448 1030 K N -0.388 119.917 120.400 -0.159 0.000 2.062 1030 K HA 0.084 4.404 4.320 -0.000 0.000 0.205 1030 K C 1.760 178.235 176.600 -0.208 0.000 1.051 1030 K CA 0.999 57.192 56.287 -0.156 0.000 0.941 1030 K CB -0.266 32.157 32.500 -0.128 0.000 0.719 1030 K HN 0.454 nan 8.250 nan 0.000 0.440 1031 L N -0.233 120.823 121.223 -0.277 0.000 2.156 1031 L HA -0.008 4.332 4.340 -0.000 0.000 0.208 1031 L C 1.030 177.684 176.870 -0.362 0.000 1.095 1031 L CA 0.530 55.188 54.840 -0.302 0.000 0.770 1031 L CB 0.052 41.930 42.059 -0.302 0.000 0.914 1031 L HN 0.063 nan 8.230 nan 0.000 0.439 1032 S N 0.031 115.421 115.700 -0.517 0.000 2.252 1032 S HA 0.355 4.824 4.470 -0.000 0.000 0.187 1032 S C -2.446 171.973 174.600 -0.301 0.000 1.587 1032 S CA -1.572 56.337 58.200 -0.486 0.000 1.215 1032 S CB 0.436 63.105 63.200 -0.885 0.000 1.085 1032 S HN -0.168 nan 8.310 nan 0.000 0.466 1033 P HA 0.198 nan 4.420 nan 0.000 0.262 1033 P C 1.004 178.254 177.300 -0.083 0.000 1.182 1033 P CA 1.281 64.309 63.100 -0.120 0.000 0.761 1033 P CB 0.333 31.977 31.700 -0.093 0.000 0.795 1034 G N 1.880 110.647 108.800 -0.055 0.000 2.179 1034 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.260 1034 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.260 1034 G C 0.574 175.478 174.900 0.006 0.000 0.977 1034 G CA -0.089 44.998 45.100 -0.022 0.000 0.641 1034 G HN 0.898 nan 8.290 nan 0.000 0.533 1035 G N -0.751 108.055 108.800 0.010 0.000 2.552 1035 G HA2 0.889 4.849 3.960 -0.000 0.000 0.318 1035 G HA3 0.889 4.849 3.960 -0.000 0.000 0.318 1035 G C -0.011 175.014 174.900 0.208 0.000 1.240 1035 G CA 0.603 45.782 45.100 0.132 0.000 1.002 1035 G HN 1.747 nan 8.290 nan 0.000 0.493 1036 S N -2.186 113.701 115.700 0.311 0.000 2.565 1036 S HA 0.861 5.331 4.470 -0.000 0.000 0.269 1036 S C -0.708 173.837 174.600 -0.092 0.000 1.153 1036 S CA -0.072 58.233 58.200 0.175 0.000 0.835 1036 S CB 1.669 64.904 63.200 0.058 0.000 1.122 1036 S HN 2.205 nan 8.310 nan 0.000 0.462 1037 A N 1.194 123.853 122.820 -0.268 0.000 2.610 1037 A HA 0.932 5.252 4.320 -0.000 0.000 0.291 1037 A C -1.215 176.303 177.584 -0.110 0.000 1.086 1037 A CA -1.038 50.738 52.037 -0.435 0.000 0.677 1037 A CB 1.515 19.807 19.000 -1.181 0.000 1.278 1037 A HN 0.914 nan 8.150 nan 0.000 0.414 1038 R N 0.021 120.615 120.500 0.155 0.000 2.668 1038 R HA 0.615 4.955 4.340 -0.000 0.000 0.272 1038 R C -1.502 174.962 176.300 0.273 0.000 1.019 1038 R CA -0.758 55.490 56.100 0.247 0.000 0.894 1038 R CB 1.937 32.302 30.300 0.108 0.000 1.228 1038 R HN 0.597 nan 8.270 nan 0.000 0.460 1039 L N 3.165 124.508 121.223 0.200 0.000 2.325 1039 L HA 0.597 4.936 4.340 -0.000 0.000 0.279 1039 L C -0.335 176.678 176.870 0.238 0.000 1.054 1039 L CA -0.648 54.247 54.840 0.092 0.000 0.804 1039 L CB 1.107 43.182 42.059 0.028 0.000 1.200 1039 L HN 0.449 nan 8.230 nan 0.000 0.436 1040 I N 3.698 124.385 120.570 0.194 0.000 2.512 1040 I HA 0.300 4.470 4.170 -0.000 0.000 0.287 1040 I C -0.467 175.687 176.117 0.061 0.000 1.069 1040 I CA -0.485 60.906 61.300 0.151 0.000 1.056 1040 I CB 2.174 40.214 38.000 0.067 0.000 1.229 1040 I HN 0.392 nan 8.210 nan 0.000 0.429 1041 L N 6.023 127.214 121.223 -0.052 0.000 2.367 1041 L HA 0.217 4.557 4.340 -0.000 0.000 0.275 1041 L C 1.361 178.176 176.870 -0.091 0.000 1.129 1041 L CA -0.004 54.736 54.840 -0.166 0.000 0.839 1041 L CB 0.674 42.520 42.059 -0.355 0.000 1.133 1041 L HN 0.680 nan 8.230 nan 0.000 0.453 1042 E N 1.522 121.676 120.200 -0.076 0.000 2.204 1042 E HA -0.074 4.276 4.350 -0.000 0.000 0.194 1042 E C 0.013 176.571 176.600 -0.069 0.000 0.989 1042 E CA 0.828 57.193 56.400 -0.058 0.000 0.824 1042 E CB 0.198 29.869 29.700 -0.048 0.000 0.756 1042 E HN 0.488 nan 8.360 nan 0.000 0.477 1043 N N -0.054 118.587 118.700 -0.099 0.000 2.762 1043 N HA 0.127 4.867 4.740 -0.000 0.000 0.252 1043 N C -2.310 173.116 175.510 -0.140 0.000 1.269 1043 N CA -1.260 51.727 53.050 -0.105 0.000 0.799 1043 N CB 1.522 39.948 38.487 -0.102 0.000 1.173 1043 N HN -0.110 nan 8.380 nan 0.000 0.516 1044 P HA -0.099 nan 4.420 nan 0.000 0.216 1044 P C 0.916 178.142 177.300 -0.124 0.000 1.150 1044 P CA 1.311 64.336 63.100 -0.126 0.000 0.837 1044 P CB 0.751 32.406 31.700 -0.075 0.000 0.786 1045 E N -0.960 119.178 120.200 -0.102 0.000 2.046 1045 E HA -0.112 4.238 4.350 -0.000 0.000 0.190 1045 E C 0.581 177.102 176.600 -0.132 0.000 0.982 1045 E CA 0.921 57.265 56.400 -0.093 0.000 0.800 1045 E CB -0.217 29.444 29.700 -0.065 0.000 0.756 1045 E HN 0.138 nan 8.360 nan 0.000 0.449 1046 D N -0.577 119.732 120.400 -0.151 0.000 2.456 1046 D HA 0.132 4.772 4.640 -0.000 0.000 0.287 1046 D C -2.152 173.980 176.300 -0.279 0.000 1.186 1046 D CA -2.464 51.417 54.000 -0.200 0.000 0.916 1046 D CB 0.968 41.700 40.800 -0.113 0.000 1.029 1046 D HN -0.225 nan 8.370 nan 0.000 0.498 1047 P HA -0.133 nan 4.420 nan 0.000 0.216 1047 P C 1.052 178.076 177.300 -0.460 0.000 1.150 1047 P CA 0.924 63.710 63.100 -0.523 0.000 0.843 1047 P CB 0.002 31.232 31.700 -0.783 0.000 0.787 1048 F N -1.095 118.663 119.950 -0.320 0.000 2.604 1048 F HA 0.028 4.555 4.527 -0.000 0.000 0.298 1048 F C 1.929 177.625 175.800 -0.173 0.000 1.131 1048 F CA 0.607 58.437 58.000 -0.283 0.000 1.457 1048 F CB -1.376 37.477 39.000 -0.246 0.000 1.095 1048 F HN -0.123 nan 8.300 nan 0.000 0.574 1049 S N -0.808 114.884 115.700 -0.013 0.000 2.605 1049 S HA 0.424 4.894 4.470 -0.000 0.000 0.217 1049 S C 1.010 175.587 174.600 -0.037 0.000 0.958 1049 S CA 0.334 58.522 58.200 -0.019 0.000 0.919 1049 S CB -0.154 63.029 63.200 -0.030 0.000 0.780 1049 S HN 0.380 nan 8.310 nan 0.000 0.507 1050 G N -0.431 108.336 108.800 -0.055 0.000 2.788 1050 G HA2 0.649 4.609 3.960 -0.000 0.000 0.293 1050 G HA3 0.649 4.609 3.960 -0.000 0.000 0.293 1050 G C -0.407 174.465 174.900 -0.047 0.000 1.392 1050 G CA -0.281 44.786 45.100 -0.053 0.000 0.810 1050 G HN 0.251 nan 8.290 nan 0.000 0.508 1051 G N -1.648 107.130 108.800 -0.037 0.000 2.671 1051 G HA2 0.606 4.566 3.960 -0.000 0.000 0.275 1051 G HA3 0.606 4.566 3.960 -0.000 0.000 0.275 1051 G C -1.195 173.696 174.900 -0.015 0.000 1.368 1051 G CA -0.742 44.346 45.100 -0.019 0.000 1.044 1051 G HN 0.890 nan 8.290 nan 0.000 0.543 1052 L N -0.142 121.084 121.223 0.006 0.000 2.406 1052 L HA 0.536 4.876 4.340 -0.000 0.000 0.272 1052 L C -0.661 176.194 176.870 -0.025 0.000 0.980 1052 L CA -0.565 54.290 54.840 0.025 0.000 0.831 1052 L CB 1.849 43.977 42.059 0.115 0.000 1.253 1052 L HN 0.571 nan 8.230 nan 0.000 0.406 1053 E N 4.736 124.920 120.200 -0.027 0.000 2.212 1053 E HA 0.522 4.872 4.350 -0.000 0.000 0.270 1053 E C -1.079 175.463 176.600 -0.097 0.000 0.956 1053 E CA -0.790 55.572 56.400 -0.065 0.000 0.825 1053 E CB 2.879 32.556 29.700 -0.038 0.000 1.167 1053 E HN 0.486 nan 8.360 nan 0.000 0.400 1054 I N 1.676 122.160 120.570 -0.143 0.000 2.378 1054 I HA 0.205 4.375 4.170 -0.000 0.000 0.291 1054 I C -0.202 175.879 176.117 -0.061 0.000 0.992 1054 I CA -0.364 60.845 61.300 -0.152 0.000 1.154 1054 I CB 1.457 39.306 38.000 -0.251 0.000 1.315 1054 I HN 0.462 nan 8.210 nan 0.000 0.448 1055 E N 6.084 126.278 120.200 -0.010 0.000 2.165 1055 E HA 0.729 5.079 4.350 -0.000 0.000 0.266 1055 E C -1.528 175.037 176.600 -0.058 0.000 0.889 1055 E CA -0.706 55.681 56.400 -0.021 0.000 0.756 1055 E CB 1.775 31.471 29.700 -0.006 0.000 1.131 1055 E HN 0.720 nan 8.360 nan 0.000 0.411 1056 A N 4.603 127.359 122.820 -0.107 0.000 2.371 1056 A HA 0.515 4.834 4.320 -0.000 0.000 0.311 1056 A C -0.996 176.517 177.584 -0.119 0.000 1.068 1056 A CA -0.858 51.027 52.037 -0.253 0.000 0.744 1056 A CB 1.156 19.957 19.000 -0.331 0.000 1.239 1056 A HN 0.627 nan 8.150 nan 0.000 0.435 1057 K N 3.068 123.413 120.400 -0.091 0.000 2.562 1057 K HA 0.353 4.673 4.320 -0.000 0.000 0.206 1057 K C -2.909 173.796 176.600 0.176 0.000 1.033 1057 K CA -1.561 54.751 56.287 0.041 0.000 1.029 1057 K CB 1.221 33.738 32.500 0.027 0.000 1.393 1057 K HN 0.396 nan 8.250 nan 0.000 0.539 1058 P HA -0.105 nan 4.420 nan 0.000 0.267 1058 P C -0.005 177.359 177.300 0.106 0.000 1.200 1058 P CA 0.086 63.319 63.100 0.221 0.000 0.772 1058 P CB 0.629 32.424 31.700 0.159 0.000 0.855 1065 R N 1.008 121.503 120.500 -0.008 0.000 2.651 1065 R HA 0.431 4.771 4.340 -0.000 0.000 0.278 1065 R C 1.373 177.666 176.300 -0.012 0.000 1.010 1065 R CA -0.287 55.806 56.100 -0.012 0.000 0.896 1065 R CB 1.816 32.109 30.300 -0.012 0.000 1.211 1065 R HN 0.044 nan 8.270 nan 0.000 0.456 1066 I N -1.321 119.239 120.570 -0.017 0.000 2.454 1066 I HA -0.135 4.035 4.170 -0.000 0.000 0.254 1066 I C 1.206 177.317 176.117 -0.011 0.000 1.156 1066 I CA 1.086 62.377 61.300 -0.015 0.000 1.433 1066 I CB -0.064 37.920 38.000 -0.026 0.000 1.082 1066 I HN 0.484 nan 8.210 nan 0.000 0.432 1067 E N 2.087 122.278 120.200 -0.015 0.000 2.204 1067 E HA 0.002 4.352 4.350 -0.000 0.000 0.195 1067 E C 1.357 177.949 176.600 -0.014 0.000 0.990 1067 E CA 0.981 57.373 56.400 -0.015 0.000 0.821 1067 E CB -0.114 29.578 29.700 -0.014 0.000 0.750 1067 E HN 0.693 nan 8.360 nan 0.000 0.477 1071 G N 0.651 109.330 108.800 -0.202 0.000 2.422 1071 G HA2 0.133 4.093 3.960 -0.000 0.000 0.218 1071 G HA3 0.133 4.093 3.960 -0.000 0.000 0.218 1071 G C 1.300 176.103 174.900 -0.161 0.000 1.146 1071 G CA 1.118 45.974 45.100 -0.405 0.000 0.769 1071 G HN 1.396 nan 8.290 nan 0.000 0.547 1072 G N 0.551 109.326 108.800 -0.042 0.000 2.404 1072 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.215 1072 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.215 1072 G C 1.601 176.523 174.900 0.037 0.000 1.174 1072 G CA 1.029 46.156 45.100 0.044 0.000 0.780 1072 G HN 0.514 nan 8.290 nan 0.000 0.537 1073 E N 0.351 120.570 120.200 0.031 0.000 2.110 1073 E HA -0.097 4.253 4.350 -0.000 0.000 0.193 1073 E C 2.510 179.178 176.600 0.112 0.000 0.988 1073 E CA 0.958 57.404 56.400 0.078 0.000 0.804 1073 E CB -0.046 29.701 29.700 0.078 0.000 0.745 1073 E HN 0.370 nan 8.360 nan 0.000 0.458 1074 K N 0.355 120.790 120.400 0.060 0.000 2.097 1074 K HA -0.082 4.238 4.320 -0.000 0.000 0.205 1074 K C 2.208 178.865 176.600 0.095 0.000 1.050 1074 K CA 0.958 57.285 56.287 0.066 0.000 0.938 1074 K CB -0.098 32.410 32.500 0.015 0.000 0.718 1074 K HN 0.052 nan 8.250 nan 0.000 0.442 1075 A N 1.624 124.494 122.820 0.084 0.000 1.877 1075 A HA -0.148 4.172 4.320 -0.000 0.000 0.216 1075 A C 2.128 179.777 177.584 0.108 0.000 1.186 1075 A CA 1.307 53.400 52.037 0.094 0.000 0.620 1075 A CB -0.699 18.358 19.000 0.095 0.000 0.822 1075 A HN 0.153 nan 8.150 nan 0.000 0.443 1076 L N -0.768 120.518 121.223 0.106 0.000 2.083 1076 L HA -0.157 4.182 4.340 -0.000 0.000 0.209 1076 L C 2.773 179.804 176.870 0.269 0.000 1.083 1076 L CA 1.719 56.623 54.840 0.106 0.000 0.752 1076 L CB -1.020 41.035 42.059 -0.007 0.000 0.899 1076 L HN 0.358 nan 8.230 nan 0.000 0.433 1077 T N 0.024 114.793 114.554 0.358 0.000 2.708 1077 T HA -0.156 4.194 4.350 -0.000 0.000 0.266 1077 T C 2.042 176.990 174.700 0.413 0.000 1.037 1077 T CA 1.384 63.755 62.100 0.452 0.000 1.146 1077 T CB -0.221 68.821 68.868 0.290 0.000 0.865 1077 T HN 0.443 nan 8.240 nan 0.000 0.435 1078 A N 1.067 124.048 122.820 0.268 0.000 1.902 1078 A HA 0.046 4.366 4.320 -0.000 0.000 0.217 1078 A C 2.302 180.073 177.584 0.311 0.000 1.181 1078 A CA 1.147 53.334 52.037 0.250 0.000 0.623 1078 A CB -0.813 18.277 19.000 0.150 0.000 0.818 1078 A HN 0.464 nan 8.150 nan 0.000 0.443 1079 L N -0.806 120.570 121.223 0.254 0.000 2.093 1079 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 1079 L C 3.078 180.212 176.870 0.440 0.000 1.085 1079 L CA 0.930 55.939 54.840 0.281 0.000 0.755 1079 L CB -0.514 41.653 42.059 0.180 0.000 0.904 1079 L HN 0.424 nan 8.230 nan 0.000 0.435 1080 A N -0.182 122.892 122.820 0.423 0.000 1.940 1080 A HA -0.279 4.040 4.320 -0.000 0.000 0.219 1080 A C 2.169 180.148 177.584 0.659 0.000 1.176 1080 A CA 1.647 53.963 52.037 0.466 0.000 0.631 1080 A CB -0.805 18.425 19.000 0.384 0.000 0.814 1080 A HN 0.398 nan 8.150 nan 0.000 0.446 1081 F N 0.625 120.889 119.950 0.523 0.000 2.113 1081 F HA -0.135 4.391 4.527 -0.000 0.000 0.297 1081 F C 2.305 178.222 175.800 0.195 0.000 1.103 1081 F CA 1.832 59.997 58.000 0.276 0.000 1.248 1081 F CB -0.441 38.580 39.000 0.035 0.000 0.999 1081 F HN 0.027 nan 8.300 nan 0.000 0.475 1082 V N -0.116 119.907 119.914 0.181 0.000 2.287 1082 V HA -0.338 3.781 4.120 -0.000 0.000 0.248 1082 V C 2.288 178.318 176.094 -0.107 0.000 1.053 1082 V CA 2.243 64.540 62.300 -0.005 0.000 1.027 1082 V CB -0.946 30.899 31.823 0.037 0.000 0.646 1082 V HN 0.295 nan 8.190 nan 0.000 0.447 1083 F N 0.203 120.203 119.950 0.084 0.000 2.407 1083 F HA 0.044 4.571 4.527 -0.000 0.000 0.299 1083 F C 2.322 178.152 175.800 0.050 0.000 1.097 1083 F CA 0.918 58.950 58.000 0.053 0.000 1.422 1083 F CB -0.583 38.448 39.000 0.052 0.000 1.067 1083 F HN 0.073 nan 8.300 nan 0.000 0.539 1084 A N 0.508 123.452 122.820 0.206 0.000 1.902 1084 A HA -0.152 4.168 4.320 -0.000 0.000 0.217 1084 A C 2.201 179.807 177.584 0.037 0.000 1.181 1084 A CA 1.584 53.699 52.037 0.130 0.000 0.623 1084 A CB -0.945 18.156 19.000 0.168 0.000 0.818 1084 A HN 0.382 nan 8.150 nan 0.000 0.443 1085 I N -0.878 119.643 120.570 -0.083 0.000 2.252 1085 I HA -0.242 3.928 4.170 -0.000 0.000 0.245 1085 I C 2.794 178.959 176.117 0.081 0.000 1.102 1085 I CA 1.412 62.688 61.300 -0.040 0.000 1.385 1085 I CB -0.380 37.520 38.000 -0.166 0.000 1.064 1085 I HN 0.419 nan 8.210 nan 0.000 0.414 1086 Q N 1.845 121.670 119.800 0.041 0.000 2.096 1086 Q HA -0.282 4.057 4.340 -0.000 0.000 0.204 1086 Q C 2.158 178.221 176.000 0.105 0.000 0.982 1086 Q CA 1.870 57.710 55.803 0.060 0.000 0.850 1086 Q CB -0.147 28.492 28.738 -0.165 0.000 0.901 1086 Q HN 0.447 nan 8.270 nan 0.000 0.422 1087 K N -0.699 119.784 120.400 0.138 0.000 2.097 1087 K HA -0.166 4.154 4.320 -0.000 0.000 0.206 1087 K C 2.027 178.708 176.600 0.136 0.000 1.049 1087 K CA 1.362 57.732 56.287 0.139 0.000 0.933 1087 K CB -0.322 32.265 32.500 0.145 0.000 0.717 1087 K HN 0.181 nan 8.250 nan 0.000 0.442 1088 F N 0.818 120.774 119.950 0.011 0.000 2.234 1088 F HA 0.058 4.585 4.527 -0.000 0.000 0.296 1088 F C 0.518 176.319 175.800 0.002 0.000 1.089 1088 F CA 0.913 58.911 58.000 -0.004 0.000 1.343 1088 F CB 0.413 39.394 39.000 -0.031 0.000 1.040 1088 F HN -0.212 nan 8.300 nan 0.000 0.498 1089 K N 1.178 121.515 120.400 -0.104 0.000 2.865 1089 K HA 0.287 4.607 4.320 -0.000 0.000 0.215 1089 K C -2.835 173.744 176.600 -0.035 0.000 1.120 1089 K CA -2.059 54.109 56.287 -0.198 0.000 1.037 1089 K CB 0.884 33.279 32.500 -0.175 0.000 1.233 1089 K HN -0.147 nan 8.250 nan 0.000 0.577 1090 P HA -0.013 nan 4.420 nan 0.000 0.263 1090 P C -0.662 176.650 177.300 0.020 0.000 1.195 1090 P CA 0.064 63.202 63.100 0.065 0.000 0.762 1090 P CB 1.024 32.757 31.700 0.056 0.000 0.799 1091 A N 6.566 129.399 122.820 0.021 0.000 2.313 1091 A HA 0.388 4.707 4.320 -0.000 0.000 0.261 1091 A C -1.247 176.189 177.584 -0.246 0.000 1.090 1091 A CA -1.102 50.785 52.037 -0.250 0.000 0.807 1091 A CB -0.680 17.933 19.000 -0.645 0.000 1.055 1091 A HN 0.357 nan 8.150 nan 0.000 0.492 1092 P HA 0.000 nan 4.420 nan 0.000 0.216 1092 P C -0.105 177.150 177.300 -0.073 0.000 1.153 1092 P CA 1.433 64.473 63.100 -0.100 0.000 0.848 1092 P CB -0.036 31.665 31.700 0.003 0.000 0.787 1093 F N -4.470 115.243 119.950 -0.395 0.000 2.645 1093 F HA 0.655 5.181 4.527 -0.000 0.000 0.310 1093 F C -1.541 173.788 175.800 -0.785 0.000 1.102 1093 F CA -1.916 55.821 58.000 -0.438 0.000 0.952 1093 F CB 0.625 39.455 39.000 -0.284 0.000 1.326 1093 F HN -0.331 nan 8.300 nan 0.000 0.456 1094 Y N 2.214 122.174 120.300 -0.567 0.000 2.376 1094 Y HA 0.661 5.211 4.550 -0.000 0.000 0.340 1094 Y C -1.082 174.554 175.900 -0.440 0.000 0.965 1094 Y CA -1.036 56.633 58.100 -0.718 0.000 1.078 1094 Y CB 2.157 39.905 38.460 -1.186 0.000 1.193 1094 Y HN 0.757 nan 8.280 nan 0.000 0.452 1095 L N 5.138 126.267 121.223 -0.156 0.000 2.316 1095 L HA 0.612 4.952 4.340 -0.000 0.000 0.280 1095 L C -1.881 175.083 176.870 0.157 0.000 1.006 1095 L CA -0.602 54.255 54.840 0.028 0.000 0.836 1095 L CB 0.081 42.252 42.059 0.188 0.000 1.221 1095 L HN 0.500 nan 8.230 nan 0.000 0.418 1096 F N 3.465 123.542 119.950 0.211 0.000 2.449 1096 F HA 0.365 4.892 4.527 -0.000 0.000 0.342 1096 F C -0.130 175.755 175.800 0.141 0.000 1.127 1096 F CA -0.980 57.132 58.000 0.186 0.000 0.975 1096 F CB 1.917 41.053 39.000 0.227 0.000 1.146 1096 F HN 0.397 nan 8.300 nan 0.000 0.444 1097 D N 4.595 125.177 120.400 0.303 0.000 2.460 1097 D HA 0.150 4.790 4.640 -0.000 0.000 0.232 1097 D C -0.190 176.193 176.300 0.139 0.000 1.079 1097 D CA -0.087 54.024 54.000 0.185 0.000 0.864 1097 D CB 0.519 41.403 40.800 0.141 0.000 1.048 1097 D HN 0.688 nan 8.370 nan 0.000 0.523 1098 E N 2.313 122.587 120.200 0.123 0.000 2.320 1098 E HA -0.217 4.132 4.350 -0.000 0.000 0.234 1098 E C 1.175 177.810 176.600 0.057 0.000 1.183 1098 E CA 0.394 56.838 56.400 0.073 0.000 0.713 1098 E CB -1.324 28.401 29.700 0.040 0.000 1.226 1098 E HN 0.673 nan 8.360 nan 0.000 0.382 1099 I N -2.224 118.390 120.570 0.074 0.000 3.444 1099 I HA -0.069 4.100 4.170 -0.000 0.000 0.287 1099 I C 1.229 177.359 176.117 0.022 0.000 1.302 1099 I CA 0.848 62.164 61.300 0.028 0.000 1.368 1099 I CB -0.057 37.904 38.000 -0.065 0.000 1.048 1099 I HN -0.019 nan 8.210 nan 0.000 0.487 1100 D N 1.239 121.654 120.400 0.026 0.000 2.363 1100 D HA 0.213 4.853 4.640 -0.000 0.000 0.214 1100 D C 1.866 178.163 176.300 -0.006 0.000 1.093 1100 D CA 0.433 54.443 54.000 0.016 0.000 0.837 1100 D CB 0.152 40.964 40.800 0.020 0.000 0.948 1100 D HN 0.307 nan 8.370 nan 0.000 0.507 1101 A N 0.444 123.238 122.820 -0.043 0.000 1.978 1101 A HA -0.220 4.100 4.320 -0.000 0.000 0.220 1101 A C 1.381 178.839 177.584 -0.210 0.000 1.170 1101 A CA 1.267 53.215 52.037 -0.148 0.000 0.636 1101 A CB -0.874 17.984 19.000 -0.237 0.000 0.810 1101 A HN 0.443 nan 8.150 nan 0.000 0.448 1102 H N -1.685 117.394 119.070 0.015 0.000 2.505 1102 H HA 0.483 5.039 4.556 -0.000 0.000 0.289 1102 H C -0.577 174.754 175.328 0.005 0.000 1.052 1102 H CA -0.356 55.700 56.048 0.012 0.000 1.156 1102 H CB 0.155 29.927 29.762 0.016 0.000 1.507 1102 H HN 0.267 nan 8.280 nan 0.000 0.548 1103 L N 1.782 123.053 121.223 0.079 0.000 2.329 1103 L HA 0.246 4.586 4.340 -0.000 0.000 0.279 1103 L C -0.174 176.708 176.870 0.020 0.000 1.014 1103 L CA -1.252 53.614 54.840 0.043 0.000 0.814 1103 L CB 1.412 43.484 42.059 0.021 0.000 1.257 1103 L HN 0.284 nan 8.230 nan 0.000 0.424 1104 D N 0.235 120.642 120.400 0.011 0.000 2.398 1104 D HA -0.001 4.639 4.640 -0.000 0.000 0.247 1104 D C 0.418 176.713 176.300 -0.009 0.000 1.227 1104 D CA -0.399 53.602 54.000 0.002 0.000 0.980 1104 D CB 0.794 41.594 40.800 -0.001 0.000 1.106 1104 D HN 0.368 nan 8.370 nan 0.000 0.493 1105 D N -0.075 120.318 120.400 -0.011 0.000 2.123 1105 D HA -0.143 4.497 4.640 -0.000 0.000 0.196 1105 D C 1.945 178.230 176.300 -0.025 0.000 0.992 1105 D CA 2.172 56.163 54.000 -0.016 0.000 0.833 1105 D CB -0.564 40.228 40.800 -0.013 0.000 0.954 1105 D HN 0.569 nan 8.370 nan 0.000 0.455 1106 A N 0.902 123.705 122.820 -0.028 0.000 1.902 1106 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 1106 A C 2.028 179.581 177.584 -0.051 0.000 1.181 1106 A CA 1.321 53.334 52.037 -0.039 0.000 0.623 1106 A CB -0.404 18.573 19.000 -0.039 0.000 0.818 1106 A HN 0.166 nan 8.150 nan 0.000 0.443 1107 N N 0.069 118.741 118.700 -0.048 0.000 2.171 1107 N HA -0.099 4.641 4.740 -0.000 0.000 0.184 1107 N C 1.781 177.257 175.510 -0.057 0.000 1.021 1107 N CA 1.532 54.547 53.050 -0.059 0.000 0.854 1107 N CB -0.321 38.137 38.487 -0.047 0.000 0.994 1107 N HN 0.267 nan 8.380 nan 0.000 0.426 1108 V N 1.965 121.856 119.914 -0.038 0.000 2.332 1108 V HA -0.236 3.883 4.120 -0.000 0.000 0.248 1108 V C 2.504 178.568 176.094 -0.049 0.000 1.055 1108 V CA 1.544 63.824 62.300 -0.033 0.000 1.038 1108 V CB -0.475 31.338 31.823 -0.016 0.000 0.651 1108 V HN 0.333 nan 8.190 nan 0.000 0.450 1109 K N 0.031 120.400 120.400 -0.051 0.000 2.057 1109 K HA -0.198 4.122 4.320 -0.000 0.000 0.207 1109 K C 2.410 178.958 176.600 -0.087 0.000 1.049 1109 K CA 1.527 57.778 56.287 -0.060 0.000 0.931 1109 K CB -0.131 32.337 32.500 -0.053 0.000 0.714 1109 K HN 0.365 nan 8.250 nan 0.000 0.440 1110 R N 0.054 120.495 120.500 -0.099 0.000 2.096 1110 R HA -0.095 4.245 4.340 -0.000 0.000 0.235 1110 R C 2.272 178.470 176.300 -0.170 0.000 1.127 1110 R CA 1.397 57.418 56.100 -0.131 0.000 0.968 1110 R CB -0.255 29.963 30.300 -0.137 0.000 0.861 1110 R HN 0.081 nan 8.270 nan 0.000 0.440 1111 V N 0.863 120.686 119.914 -0.152 0.000 2.358 1111 V HA -0.196 3.923 4.120 -0.000 0.000 0.246 1111 V C 2.437 178.416 176.094 -0.191 0.000 1.047 1111 V CA 1.888 64.076 62.300 -0.187 0.000 1.035 1111 V CB -0.636 31.122 31.823 -0.108 0.000 0.658 1111 V HN 0.382 nan 8.190 nan 0.000 0.452 1112 A N -0.085 122.663 122.820 -0.119 0.000 1.933 1112 A HA -0.245 4.075 4.320 -0.000 0.000 0.218 1112 A C 1.969 179.467 177.584 -0.143 0.000 1.175 1112 A CA 1.998 53.975 52.037 -0.099 0.000 0.628 1112 A CB -0.589 18.378 19.000 -0.054 0.000 0.814 1112 A HN 0.529 nan 8.150 nan 0.000 0.444 1113 D N -0.545 119.766 120.400 -0.148 0.000 2.144 1113 D HA -0.108 4.531 4.640 -0.000 0.000 0.200 1113 D C 1.806 177.978 176.300 -0.213 0.000 0.978 1113 D CA 1.092 55.003 54.000 -0.150 0.000 0.833 1113 D CB -0.311 40.413 40.800 -0.126 0.000 0.961 1113 D HN 0.370 nan 8.370 nan 0.000 0.470 1114 L N 0.674 121.710 121.223 -0.312 0.000 2.056 1114 L HA -0.051 4.289 4.340 -0.000 0.000 0.207 1114 L C 2.074 178.621 176.870 -0.537 0.000 1.078 1114 L CA 1.251 55.807 54.840 -0.474 0.000 0.749 1114 L CB -0.450 41.172 42.059 -0.729 0.000 0.901 1114 L HN -0.039 nan 8.230 nan 0.000 0.433 1115 I N -0.359 119.902 120.570 -0.516 0.000 2.163 1115 I HA -0.320 3.849 4.170 -0.000 0.000 0.243 1115 I C 2.512 178.350 176.117 -0.466 0.000 1.085 1115 I CA 1.583 62.535 61.300 -0.579 0.000 1.347 1115 I CB -0.393 37.398 38.000 -0.349 0.000 1.044 1115 I HN 0.250 nan 8.210 nan 0.000 0.408 1116 K N 1.288 121.537 120.400 -0.251 0.000 2.063 1116 K HA -0.259 4.061 4.320 -0.000 0.000 0.208 1116 K C 1.961 178.504 176.600 -0.095 0.000 1.048 1116 K CA 1.820 58.026 56.287 -0.135 0.000 0.928 1116 K CB -0.227 32.219 32.500 -0.089 0.000 0.713 1116 K HN 0.177 nan 8.250 nan 0.000 0.442 1117 E N -0.123 120.011 120.200 -0.111 0.000 2.072 1117 E HA -0.059 4.291 4.350 -0.000 0.000 0.191 1117 E C 1.608 178.204 176.600 -0.005 0.000 0.985 1117 E CA 1.788 58.154 56.400 -0.057 0.000 0.801 1117 E CB -0.330 29.327 29.700 -0.072 0.000 0.750 1117 E HN 0.298 nan 8.360 nan 0.000 0.452 1118 S N -0.295 115.394 115.700 -0.019 0.000 2.481 1118 S HA -0.103 4.367 4.470 -0.000 0.000 0.231 1118 S C 1.780 176.571 174.600 0.318 0.000 0.996 1118 S CA 0.836 59.133 58.200 0.161 0.000 0.942 1118 S CB -0.327 63.061 63.200 0.314 0.000 0.768 1118 S HN 0.474 nan 8.310 nan 0.000 0.520 1119 S N 1.576 117.396 115.700 0.199 0.000 2.603 1119 S HA 0.062 4.532 4.470 -0.000 0.000 0.229 1119 S C 1.360 176.087 174.600 0.211 0.000 0.972 1119 S CA 0.334 58.741 58.200 0.345 0.000 0.935 1119 S CB -0.298 63.044 63.200 0.236 0.000 0.769 1119 S HN 0.434 nan 8.310 nan 0.000 0.536 1120 K N 0.642 121.128 120.400 0.143 0.000 2.217 1120 K HA 0.048 4.368 4.320 -0.000 0.000 0.202 1120 K C 1.549 178.213 176.600 0.105 0.000 1.051 1120 K CA 1.126 57.473 56.287 0.100 0.000 0.952 1120 K CB 0.023 32.563 32.500 0.066 0.000 0.736 1120 K HN 0.403 nan 8.250 nan 0.000 0.453 1121 E N -0.325 119.960 120.200 0.143 0.000 2.434 1121 E HA 0.156 4.506 4.350 -0.000 0.000 0.207 1121 E C -0.040 176.632 176.600 0.120 0.000 0.929 1121 E CA 0.249 56.717 56.400 0.113 0.000 1.001 1121 E CB 1.224 30.986 29.700 0.103 0.000 1.016 1121 E HN -0.065 nan 8.360 nan 0.000 0.502 1122 S N 0.513 116.322 115.700 0.182 0.000 2.569 1122 S HA 0.282 4.751 4.470 -0.000 0.000 0.280 1122 S C -0.703 173.943 174.600 0.078 0.000 1.111 1122 S CA -0.729 57.524 58.200 0.089 0.000 0.887 1122 S CB 2.839 66.064 63.200 0.040 0.000 1.095 1122 S HN 0.052 nan 8.310 nan 0.000 0.476 1123 Q N 1.037 120.830 119.800 -0.012 0.000 2.293 1123 Q HA 0.474 4.814 4.340 -0.000 0.000 0.251 1123 Q C -1.750 174.161 176.000 -0.148 0.000 0.930 1123 Q CA 0.069 55.893 55.803 0.035 0.000 0.893 1123 Q CB 0.410 29.178 28.738 0.050 0.000 1.215 1123 Q HN 0.547 nan 8.270 nan 0.000 0.425 1124 F N 3.873 123.877 119.950 0.091 0.000 2.518 1124 F HA 0.494 5.021 4.527 -0.000 0.000 0.323 1124 F C -0.460 175.352 175.800 0.020 0.000 1.129 1124 F CA -0.646 57.373 58.000 0.032 0.000 0.920 1124 F CB 1.452 40.470 39.000 0.030 0.000 1.160 1124 F HN 0.396 nan 8.300 nan 0.000 0.440 1125 I N 4.423 125.068 120.570 0.124 0.000 2.410 1125 I HA 0.491 4.661 4.170 -0.000 0.000 0.286 1125 I C -1.177 175.013 176.117 0.122 0.000 1.009 1125 I CA -0.789 60.569 61.300 0.098 0.000 1.111 1125 I CB 1.642 39.666 38.000 0.039 0.000 1.262 1125 I HN 0.188 nan 8.210 nan 0.000 0.443 1126 V N 7.374 127.382 119.914 0.156 0.000 2.443 1126 V HA 0.440 4.559 4.120 -0.000 0.000 0.293 1126 V C 0.035 176.222 176.094 0.156 0.000 1.021 1126 V CA -0.501 61.927 62.300 0.212 0.000 0.848 1126 V CB 1.963 33.941 31.823 0.258 0.000 0.998 1126 V HN 0.495 nan 8.190 nan 0.000 0.424 1127 I N 4.083 124.746 120.570 0.155 0.000 2.371 1127 I HA 0.543 4.713 4.170 -0.000 0.000 0.290 1127 I C 0.375 176.554 176.117 0.104 0.000 1.028 1127 I CA 0.478 61.843 61.300 0.109 0.000 1.345 1127 I CB 1.561 39.619 38.000 0.097 0.000 1.407 1127 I HN 0.673 nan 8.210 nan 0.000 0.501 1128 T N 5.984 120.584 114.554 0.076 0.000 2.889 1128 T HA 0.493 4.843 4.350 -0.000 0.000 0.315 1128 T C 0.031 174.756 174.700 0.041 0.000 1.291 1128 T CA -0.524 61.612 62.100 0.062 0.000 1.028 1128 T CB 1.198 70.107 68.868 0.067 0.000 1.235 1128 T HN 0.461 nan 8.240 nan 0.000 0.491 1129 L N 2.377 123.618 121.223 0.029 0.000 2.857 1129 L HA 0.428 4.767 4.340 -0.000 0.000 0.249 1129 L C 0.549 177.428 176.870 0.015 0.000 1.172 1129 L CA -0.314 54.538 54.840 0.019 0.000 0.980 1129 L CB 0.161 42.227 42.059 0.012 0.000 1.299 1129 L HN 0.234 nan 8.230 nan 0.000 0.535 1130 R N 0.616 121.127 120.500 0.019 0.000 2.295 1130 R HA 0.194 4.533 4.340 -0.000 0.000 0.324 1130 R C 0.208 176.516 176.300 0.013 0.000 0.968 1130 R CA -0.404 55.703 56.100 0.013 0.000 0.837 1130 R CB 1.445 31.752 30.300 0.012 0.000 1.133 1130 R HN 0.032 nan 8.270 nan 0.000 0.450 1131 D N 1.186 121.591 120.400 0.008 0.000 2.133 1131 D HA -0.119 4.521 4.640 -0.000 0.000 0.195 1131 D C 1.012 177.315 176.300 0.004 0.000 0.997 1131 D CA 1.410 55.414 54.000 0.006 0.000 0.840 1131 D CB 0.293 41.095 40.800 0.003 0.000 0.947 1131 D HN 0.147 nan 8.370 nan 0.000 0.452 1136 N N 1.219 119.917 118.700 -0.003 0.000 2.273 1136 N HA 0.433 5.173 4.740 -0.000 0.000 0.231 1136 N C 0.303 175.816 175.510 0.005 0.000 1.134 1136 N CA 0.739 53.786 53.050 -0.004 0.000 0.856 1136 N CB 0.936 39.413 38.487 -0.017 0.000 1.068 1136 N HN 0.644 nan 8.380 nan 0.000 0.510 1137 A N 0.390 123.219 122.820 0.015 0.000 2.445 1137 A HA 0.099 4.419 4.320 -0.000 0.000 0.242 1137 A C 0.963 178.563 177.584 0.027 0.000 1.075 1137 A CA -0.012 52.042 52.037 0.029 0.000 0.777 1137 A CB 0.617 19.640 19.000 0.038 0.000 1.013 1137 A HN 0.119 nan 8.150 nan 0.000 0.493 1138 D N 0.485 120.907 120.400 0.036 0.000 2.162 1138 D HA 0.014 4.653 4.640 -0.000 0.000 0.203 1138 D C 0.163 176.479 176.300 0.027 0.000 0.967 1138 D CA 1.287 55.306 54.000 0.031 0.000 0.840 1138 D CB 0.234 41.057 40.800 0.039 0.000 0.972 1138 D HN 0.346 nan 8.370 nan 0.000 0.482 1139 K N 0.296 120.715 120.400 0.032 0.000 2.469 1139 K HA 0.537 4.857 4.320 -0.000 0.000 0.254 1139 K C -0.593 176.024 176.600 0.028 0.000 0.939 1139 K CA -0.606 55.697 56.287 0.026 0.000 0.812 1139 K CB 2.850 35.364 32.500 0.023 0.000 1.301 1139 K HN -0.108 nan 8.250 nan 0.000 0.433 1140 I N 2.843 123.426 120.570 0.023 0.000 2.436 1140 I HA 0.442 4.611 4.170 -0.000 0.000 0.289 1140 I C -0.255 175.873 176.117 0.019 0.000 1.010 1140 I CA -0.813 60.501 61.300 0.024 0.000 1.098 1140 I CB 1.601 39.613 38.000 0.021 0.000 1.266 1140 I HN 0.329 nan 8.210 nan 0.000 0.434 1141 I N 4.612 125.194 120.570 0.021 0.000 2.377 1141 I HA 0.462 4.632 4.170 -0.000 0.000 0.293 1141 I C 0.565 176.692 176.117 0.016 0.000 0.987 1141 I CA -0.332 60.977 61.300 0.016 0.000 1.185 1141 I CB 1.793 39.801 38.000 0.014 0.000 1.341 1141 I HN 0.650 nan 8.210 nan 0.000 0.455 1142 G N 5.748 114.555 108.800 0.012 0.000 2.335 1142 G HA2 0.572 4.532 3.960 -0.000 0.000 0.316 1142 G HA3 0.572 4.532 3.960 -0.000 0.000 0.316 1142 G C -0.805 174.101 174.900 0.010 0.000 1.129 1142 G CA -0.295 44.812 45.100 0.012 0.000 0.899 1142 G HN 0.340 nan 8.290 nan 0.000 0.448 1143 V N 2.001 121.922 119.914 0.012 0.000 2.435 1143 V HA 0.752 4.872 4.120 -0.000 0.000 0.290 1143 V C 0.305 176.405 176.094 0.010 0.000 1.030 1143 V CA -0.431 61.875 62.300 0.010 0.000 0.881 1143 V CB 1.169 32.999 31.823 0.013 0.000 0.983 1143 V HN 1.083 nan 8.190 nan 0.000 0.445 1147 D N 3.119 123.521 120.400 0.003 0.000 2.708 1147 D HA -0.190 4.449 4.640 -0.000 0.000 0.236 1147 D C 0.778 177.080 176.300 0.003 0.000 1.146 1147 D CA 2.318 56.320 54.000 0.003 0.000 0.662 1147 D CB -0.975 39.826 40.800 0.002 0.000 1.059 1147 D HN 1.098 nan 8.370 nan 0.000 0.428 1148 G N -2.236 106.566 108.800 0.004 0.000 2.184 1148 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.264 1148 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.264 1148 G C 0.317 175.219 174.900 0.004 0.000 0.975 1148 G CA 0.345 45.447 45.100 0.004 0.000 0.642 1148 G HN 0.631 nan 8.290 nan 0.000 0.536 1149 V N 1.321 121.237 119.914 0.003 0.000 2.448 1149 V HA 0.643 4.763 4.120 -0.000 0.000 0.295 1149 V C 0.575 176.671 176.094 0.003 0.000 1.025 1149 V CA -0.369 61.933 62.300 0.003 0.000 0.859 1149 V CB 1.775 33.599 31.823 0.002 0.000 0.988 1149 V HN 0.318 nan 8.190 nan 0.000 0.431 1150 S N 4.680 120.382 115.700 0.003 0.000 2.580 1150 S HA 0.554 5.024 4.470 -0.000 0.000 0.274 1150 S C -0.141 174.460 174.600 0.002 0.000 1.329 1150 S CA -0.600 57.602 58.200 0.004 0.000 1.036 1150 S CB 0.715 63.918 63.200 0.004 0.000 0.919 1150 S HN 0.874 nan 8.310 nan 0.000 0.515 1151 K N -0.476 119.926 120.400 0.003 0.000 2.512 1151 K HA 0.767 5.087 4.320 -0.000 0.000 0.263 1151 K C -1.223 175.378 176.600 0.002 0.000 0.966 1151 K CA -1.050 55.237 56.287 0.001 0.000 0.851 1151 K CB 1.528 34.028 32.500 0.001 0.000 1.395 1151 K HN 0.407 nan 8.250 nan 0.000 0.440 1152 V N -1.189 118.726 119.914 0.001 0.000 2.769 1152 V HA 0.861 4.981 4.120 -0.000 0.000 0.312 1152 V C -0.443 175.652 176.094 0.001 0.000 1.061 1152 V CA -0.531 61.770 62.300 0.002 0.000 0.931 1152 V CB 1.357 33.180 31.823 -0.000 0.000 1.010 1152 V HN 0.846 nan 8.190 nan 0.000 0.433 1153 V N 0.393 120.308 119.914 0.003 0.000 3.078 1153 V HA 0.823 4.943 4.120 -0.000 0.000 0.311 1153 V C -0.090 176.007 176.094 0.004 0.000 1.138 1153 V CA -0.137 62.165 62.300 0.003 0.000 1.007 1153 V CB 1.495 33.320 31.823 0.003 0.000 1.045 1153 V HN 1.416 nan 8.190 nan 0.000 0.432 1154 S N 2.138 117.840 115.700 0.004 0.000 2.513 1154 S HA 0.708 5.177 4.470 -0.000 0.000 0.276 1154 S C -0.567 174.037 174.600 0.007 0.000 1.254 1154 S CA -0.503 57.700 58.200 0.006 0.000 1.053 1154 S CB -0.084 63.119 63.200 0.004 0.000 0.958 1154 S HN 0.704 nan 8.310 nan 0.000 0.491 1155 L N 4.124 125.353 121.223 0.009 0.000 2.334 1155 L HA 0.490 4.829 4.340 -0.000 0.000 0.276 1155 L C 0.610 177.485 176.870 0.009 0.000 1.014 1155 L CA -0.852 53.993 54.840 0.009 0.000 0.815 1155 L CB 2.175 44.240 42.059 0.010 0.000 1.268 1155 L HN 0.825 nan 8.230 nan 0.000 0.428 1156 S N 1.664 117.368 115.700 0.007 0.000 2.600 1156 S HA 0.282 4.752 4.470 -0.000 0.000 0.265 1156 S C 1.201 175.805 174.600 0.008 0.000 1.325 1156 S CA -0.719 57.485 58.200 0.007 0.000 1.002 1156 S CB 0.909 64.112 63.200 0.005 0.000 0.921 1156 S HN 0.586 nan 8.310 nan 0.000 0.554 1157 L N 0.507 121.735 121.223 0.007 0.000 2.043 1157 L HA -0.183 4.156 4.340 -0.000 0.000 0.212 1157 L C 2.971 179.845 176.870 0.006 0.000 1.075 1157 L CA 2.217 57.061 54.840 0.007 0.000 0.752 1157 L CB -0.669 41.394 42.059 0.006 0.000 0.891 1157 L HN 0.944 nan 8.230 nan 0.000 0.432 1158 E N 0.521 120.724 120.200 0.005 0.000 2.051 1158 E HA -0.255 4.095 4.350 -0.000 0.000 0.192 1158 E C 2.171 178.774 176.600 0.005 0.000 0.991 1158 E CA 1.374 57.777 56.400 0.004 0.000 0.799 1158 E CB 0.101 29.803 29.700 0.003 0.000 0.748 1158 E HN 0.392 nan 8.360 nan 0.000 0.449 1159 K N 0.466 120.869 120.400 0.005 0.000 2.097 1159 K HA -0.005 4.314 4.320 -0.000 0.000 0.205 1159 K C 1.109 177.713 176.600 0.007 0.000 1.050 1159 K CA 0.589 56.880 56.287 0.006 0.000 0.938 1159 K CB -0.091 32.412 32.500 0.006 0.000 0.718 1159 K HN 0.131 nan 8.250 nan 0.000 0.442 1163 I N 2.218 122.792 120.570 0.006 0.000 2.226 1163 I HA -0.226 3.943 4.170 -0.000 0.000 0.245 1163 I C 2.139 178.261 176.117 0.008 0.000 1.100 1163 I CA 1.463 62.767 61.300 0.007 0.000 1.374 1163 I CB -0.064 37.941 38.000 0.009 0.000 1.057 1163 I HN 0.119 nan 8.210 nan 0.000 0.413 1164 L N 0.066 121.293 121.223 0.008 0.000 2.141 1164 L HA -0.192 4.148 4.340 -0.000 0.000 0.209 1164 L C 2.482 179.355 176.870 0.006 0.000 1.094 1164 L CA 1.164 56.009 54.840 0.008 0.000 0.763 1164 L CB -0.562 41.502 42.059 0.009 0.000 0.908 1164 L HN 0.323 nan 8.230 nan 0.000 0.437 1165 E N 0.779 120.982 120.200 0.005 0.000 2.007 1165 E HA -0.255 4.095 4.350 -0.000 0.000 0.194 1165 E C 1.967 178.570 176.600 0.004 0.000 0.999 1165 E CA 1.536 57.938 56.400 0.004 0.000 0.811 1165 E CB 0.051 29.753 29.700 0.003 0.000 0.762 1165 E HN 0.423 nan 8.360 nan 0.000 0.450 1166 E N 0.264 120.466 120.200 0.004 0.000 2.114 1166 E HA -0.245 4.105 4.350 -0.000 0.000 0.199 1166 E C 2.215 178.818 176.600 0.005 0.000 1.008 1166 E CA 1.526 57.928 56.400 0.004 0.000 0.810 1166 E CB -0.258 29.445 29.700 0.005 0.000 0.739 1166 E HN 0.413 nan 8.360 nan 0.000 0.456 1167 I N 0.579 121.152 120.570 0.005 0.000 2.286 1167 I HA -0.278 3.892 4.170 -0.000 0.000 0.248 1167 I C 2.499 178.619 176.117 0.004 0.000 1.115 1167 I CA 1.132 62.435 61.300 0.006 0.000 1.392 1167 I CB -0.205 37.799 38.000 0.007 0.000 1.065 1167 I HN 0.044 nan 8.210 nan 0.000 0.418 1168 R N 0.568 121.070 120.500 0.004 0.000 2.115 1168 R HA -0.025 4.315 4.340 -0.000 0.000 0.226 1168 R C 1.005 177.307 176.300 0.003 0.000 1.100 1168 R CA 0.663 56.765 56.100 0.003 0.000 0.980 1168 R CB -0.034 30.268 30.300 0.003 0.000 0.875 1168 R HN 0.356 nan 8.270 nan 0.000 0.445 1169 K N 0.000 120.402 120.400 0.003 0.000 2.780 1169 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 1169 K CA 0.000 56.289 56.287 0.003 0.000 0.838 1169 K CB 0.000 32.502 32.500 0.003 0.000 1.064 1169 K HN 0.000 nan 8.250 nan 0.000 0.543