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 3o2u_1_A DATA FIRST_RESID 999 DATA SEQUENCE GSMLKLRQLQ KKKQKENENS SSIQPNLSAA RIRLKRDLDS LDLPPTVTLN DATA SEQUENCE VITSPDSADR SQSPKLEVIV RPDEGYYNYG SINFNLDFNE VYPIEPPKVV DATA SEQUENCE CLKKIFHPNI DLKGNVCLNI LREDWSPALD LQSIITGLLF LFLEPNPNDP DATA SEQUENCE LNKDAAKLLC EGEKEFAEAV RLTMSGGSIE HVKYDNIVSP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 999 G HA2 0.000 nan 3.960 nan 0.000 0.244 999 G HA3 0.000 3.955 3.960 -0.008 0.000 0.244 999 G C 0.000 174.902 174.900 0.004 0.000 0.946 999 G CA 0.000 45.102 45.100 0.004 0.000 0.502 1000 S N -1.327 114.375 115.700 0.004 0.000 2.579 1000 S HA 0.506 4.971 4.470 -0.008 0.000 0.272 1000 S C 0.905 175.507 174.600 0.003 0.000 1.141 1000 S CA -0.561 57.641 58.200 0.003 0.000 0.843 1000 S CB 1.807 65.009 63.200 0.003 0.000 1.122 1000 S HN 0.474 nan 8.310 nan 0.000 0.468 1001 M N 0.957 120.559 119.600 0.003 0.000 2.213 1001 M HA 0.007 4.483 4.480 -0.008 0.000 0.263 1001 M C 1.794 178.095 176.300 0.003 0.000 1.062 1001 M CA 1.176 56.478 55.300 0.003 0.000 1.105 1001 M CB -1.607 30.995 32.600 0.003 0.000 1.385 1001 M HN 0.798 nan 8.290 nan 0.000 0.417 1002 L N 0.765 121.990 121.223 0.003 0.000 2.027 1002 L HA -0.140 4.195 4.340 -0.008 0.000 0.206 1002 L C 2.488 179.360 176.870 0.004 0.000 1.074 1002 L CA 1.943 56.785 54.840 0.003 0.000 0.745 1002 L CB -0.770 41.291 42.059 0.003 0.000 0.898 1002 L HN 0.264 nan 8.230 nan 0.000 0.433 1003 K N -0.824 119.578 120.400 0.004 0.000 2.063 1003 K HA -0.226 4.090 4.320 -0.008 0.000 0.208 1003 K C 2.162 178.765 176.600 0.005 0.000 1.048 1003 K CA 1.760 58.050 56.287 0.005 0.000 0.928 1003 K CB -0.336 32.167 32.500 0.005 0.000 0.713 1003 K HN 0.260 nan 8.250 nan 0.000 0.442 1004 L N 2.070 123.296 121.223 0.004 0.000 1.978 1004 L HA -0.231 4.105 4.340 -0.008 0.000 0.218 1004 L C 2.388 179.261 176.870 0.004 0.000 1.075 1004 L CA 1.838 56.681 54.840 0.004 0.000 0.767 1004 L CB -0.605 41.456 42.059 0.004 0.000 0.890 1004 L HN 0.195 nan 8.230 nan 0.000 0.434 1005 R N -1.234 119.269 120.500 0.004 0.000 2.105 1005 R HA -0.192 4.143 4.340 -0.008 0.000 0.239 1005 R C 2.177 178.480 176.300 0.004 0.000 1.135 1005 R CA 1.620 57.723 56.100 0.004 0.000 0.967 1005 R CB -0.376 29.926 30.300 0.003 0.000 0.861 1005 R HN 0.599 nan 8.270 nan 0.000 0.442 1006 Q N 0.504 120.307 119.800 0.005 0.000 2.046 1006 Q HA -0.073 4.263 4.340 -0.008 0.000 0.200 1006 Q C 2.310 178.313 176.000 0.006 0.000 0.975 1006 Q CA 1.094 56.900 55.803 0.005 0.000 0.836 1006 Q CB -0.079 28.662 28.738 0.005 0.000 0.896 1006 Q HN 0.337 nan 8.270 nan 0.000 0.428 1007 L N 0.612 121.838 121.223 0.006 0.000 2.043 1007 L HA -0.276 4.059 4.340 -0.008 0.000 0.212 1007 L C 2.400 179.274 176.870 0.006 0.000 1.075 1007 L CA 1.495 56.339 54.840 0.007 0.000 0.752 1007 L CB -0.562 41.502 42.059 0.007 0.000 0.891 1007 L HN 0.341 nan 8.230 nan 0.000 0.432 1008 Q N -0.290 119.514 119.800 0.006 0.000 2.123 1008 Q HA -0.210 4.125 4.340 -0.008 0.000 0.199 1008 Q C 2.163 178.166 176.000 0.005 0.000 0.966 1008 Q CA 1.067 56.873 55.803 0.005 0.000 0.845 1008 Q CB -0.084 28.657 28.738 0.005 0.000 0.907 1008 Q HN 0.176 nan 8.270 nan 0.000 0.439 1009 K N 1.765 122.168 120.400 0.005 0.000 2.097 1009 K HA -0.183 4.132 4.320 -0.008 0.000 0.206 1009 K C 1.840 178.444 176.600 0.006 0.000 1.049 1009 K CA 1.471 57.761 56.287 0.005 0.000 0.933 1009 K CB -0.058 32.445 32.500 0.005 0.000 0.717 1009 K HN -0.092 nan 8.250 nan 0.000 0.442 1010 K N 0.834 121.238 120.400 0.006 0.000 2.057 1010 K HA -0.139 4.176 4.320 -0.008 0.000 0.207 1010 K C 1.923 178.527 176.600 0.008 0.000 1.049 1010 K CA 1.688 57.979 56.287 0.007 0.000 0.931 1010 K CB -0.318 32.187 32.500 0.008 0.000 0.714 1010 K HN 0.049 nan 8.250 nan 0.000 0.440 1011 K N 1.078 121.483 120.400 0.007 0.000 2.057 1011 K HA -0.170 4.145 4.320 -0.008 0.000 0.207 1011 K C 2.136 178.740 176.600 0.007 0.000 1.049 1011 K CA 1.895 58.187 56.287 0.007 0.000 0.931 1011 K CB -0.460 32.044 32.500 0.007 0.000 0.714 1011 K HN 0.403 nan 8.250 nan 0.000 0.440 1012 Q N -0.027 119.777 119.800 0.006 0.000 2.061 1012 Q HA -0.218 4.118 4.340 -0.008 0.000 0.204 1012 Q C 1.467 177.470 176.000 0.005 0.000 0.984 1012 Q CA 1.834 57.640 55.803 0.005 0.000 0.846 1012 Q CB -0.061 28.680 28.738 0.005 0.000 0.902 1012 Q HN 0.069 nan 8.270 nan 0.000 0.421 1013 K N 0.531 120.934 120.400 0.006 0.000 2.063 1013 K HA -0.163 4.153 4.320 -0.008 0.000 0.208 1013 K C 2.214 178.818 176.600 0.006 0.000 1.048 1013 K CA 1.869 58.160 56.287 0.006 0.000 0.928 1013 K CB -0.900 31.604 32.500 0.006 0.000 0.713 1013 K HN 0.491 nan 8.250 nan 0.000 0.442 1014 E N 1.511 121.715 120.200 0.007 0.000 2.077 1014 E HA -0.194 4.151 4.350 -0.008 0.000 0.193 1014 E C 1.765 178.370 176.600 0.007 0.000 0.989 1014 E CA 1.710 58.115 56.400 0.008 0.000 0.800 1014 E CB -0.843 28.863 29.700 0.009 0.000 0.746 1014 E HN 0.359 nan 8.360 nan 0.000 0.452 1015 N N 0.410 119.114 118.700 0.006 0.000 2.084 1015 N HA -0.121 4.615 4.740 -0.008 0.000 0.190 1015 N C 1.896 177.409 175.510 0.005 0.000 1.030 1015 N CA 1.526 54.580 53.050 0.006 0.000 0.849 1015 N CB -0.404 38.086 38.487 0.005 0.000 1.012 1015 N HN 0.662 nan 8.380 nan 0.000 0.423 1016 E N 0.446 120.649 120.200 0.005 0.000 2.058 1016 E HA -0.198 4.147 4.350 -0.008 0.000 0.194 1016 E C 1.672 178.275 176.600 0.004 0.000 0.997 1016 E CA 1.204 57.606 56.400 0.004 0.000 0.801 1016 E CB -0.162 29.541 29.700 0.004 0.000 0.746 1016 E HN 0.333 nan 8.360 nan 0.000 0.450 1017 N N -0.056 118.647 118.700 0.005 0.000 2.120 1017 N HA -0.121 4.615 4.740 -0.008 0.000 0.188 1017 N C 1.571 177.084 175.510 0.005 0.000 1.024 1017 N CA 1.485 54.538 53.050 0.005 0.000 0.852 1017 N CB -0.060 38.430 38.487 0.006 0.000 1.003 1017 N HN -0.100 nan 8.380 nan 0.000 0.424 1018 S N -1.162 114.541 115.700 0.005 0.000 2.474 1018 S HA 0.040 4.506 4.470 -0.008 0.000 0.235 1018 S C 1.554 176.157 174.600 0.004 0.000 0.997 1018 S CA 0.677 58.880 58.200 0.005 0.000 0.949 1018 S CB -0.129 63.074 63.200 0.005 0.000 0.766 1018 S HN 0.353 nan 8.310 nan 0.000 0.517 1019 S N 1.329 117.031 115.700 0.004 0.000 2.548 1019 S HA 0.127 4.593 4.470 -0.008 0.000 0.215 1019 S C 0.901 175.502 174.600 0.003 0.000 0.976 1019 S CA -0.213 57.989 58.200 0.003 0.000 0.908 1019 S CB 0.148 63.350 63.200 0.003 0.000 0.781 1019 S HN 0.646 nan 8.310 nan 0.000 0.519 1020 S N 2.164 117.865 115.700 0.003 0.000 2.593 1020 S HA 0.405 4.871 4.470 -0.008 0.000 0.269 1020 S C 0.157 174.758 174.600 0.002 0.000 1.334 1020 S CA -0.959 57.242 58.200 0.002 0.000 1.015 1020 S CB -0.053 63.149 63.200 0.003 0.000 0.912 1020 S HN 0.240 nan 8.310 nan 0.000 0.541 1021 I N -0.682 119.889 120.570 0.002 0.000 2.634 1021 I HA 0.348 4.513 4.170 -0.008 0.000 0.284 1021 I C 0.708 176.826 176.117 0.001 0.000 1.124 1021 I CA -0.116 61.185 61.300 0.001 0.000 1.417 1021 I CB -0.481 37.520 38.000 0.001 0.000 1.396 1021 I HN 0.979 nan 8.210 nan 0.000 0.571 1022 Q N 2.062 121.863 119.800 0.001 0.000 2.454 1022 Q HA -0.135 4.200 4.340 -0.008 0.000 0.341 1022 Q C -2.151 173.850 176.000 0.002 0.000 1.437 1022 Q CA -0.221 55.583 55.803 0.001 0.000 0.935 1022 Q CB -1.080 27.658 28.738 0.001 0.000 1.164 1022 Q HN 0.705 nan 8.270 nan 0.000 0.373 1023 P HA -0.041 nan 4.420 nan 0.000 0.267 1023 P C -0.461 176.841 177.300 0.003 0.000 1.200 1023 P CA 0.187 63.289 63.100 0.003 0.000 0.772 1023 P CB 0.489 32.191 31.700 0.003 0.000 0.855 1024 N N 0.850 119.552 118.700 0.004 0.000 2.492 1024 N HA 0.114 4.850 4.740 -0.008 0.000 0.262 1024 N C -0.287 175.227 175.510 0.007 0.000 1.202 1024 N CA -0.342 52.711 53.050 0.005 0.000 0.926 1024 N CB 0.105 38.596 38.487 0.006 0.000 1.078 1024 N HN 0.304 nan 8.380 nan 0.000 0.454 1025 L N 1.459 122.686 121.223 0.007 0.000 2.375 1025 L HA 0.252 4.588 4.340 -0.008 0.000 0.271 1025 L C 0.925 177.804 176.870 0.015 0.000 1.107 1025 L CA -0.750 54.096 54.840 0.009 0.000 0.806 1025 L CB 1.050 43.113 42.059 0.005 0.000 1.146 1025 L HN 0.626 nan 8.230 nan 0.000 0.447 1026 S N 1.301 117.013 115.700 0.020 0.000 2.580 1026 S HA 0.109 4.574 4.470 -0.008 0.000 0.266 1026 S C 1.177 175.797 174.600 0.034 0.000 1.354 1026 S CA -0.074 58.142 58.200 0.028 0.000 1.008 1026 S CB 1.190 64.412 63.200 0.036 0.000 0.898 1026 S HN 0.722 nan 8.310 nan 0.000 0.555 1027 A N 2.287 125.129 122.820 0.037 0.000 1.908 1027 A HA 0.059 4.374 4.320 -0.008 0.000 0.218 1027 A C 2.460 180.082 177.584 0.063 0.000 1.181 1027 A CA 2.067 54.127 52.037 0.039 0.000 0.627 1027 A CB -1.746 17.273 19.000 0.032 0.000 0.818 1027 A HN 1.425 nan 8.150 nan 0.000 0.445 1028 A N -0.339 122.534 122.820 0.090 0.000 1.902 1028 A HA -0.173 4.142 4.320 -0.008 0.000 0.217 1028 A C 2.265 179.940 177.584 0.151 0.000 1.181 1028 A CA 1.603 53.738 52.037 0.163 0.000 0.623 1028 A CB -0.434 18.678 19.000 0.187 0.000 0.818 1028 A HN 0.575 nan 8.150 nan 0.000 0.443 1029 R N -0.661 119.883 120.500 0.073 0.000 2.090 1029 R HA 0.088 4.423 4.340 -0.008 0.000 0.228 1029 R C 1.985 178.294 176.300 0.016 0.000 1.110 1029 R CA 1.261 57.373 56.100 0.020 0.000 0.973 1029 R CB -0.411 29.890 30.300 0.002 0.000 0.869 1029 R HN 0.545 nan 8.270 nan 0.000 0.440 1030 I N 0.604 121.192 120.570 0.029 0.000 2.226 1030 I HA -0.283 3.882 4.170 -0.008 0.000 0.245 1030 I C 2.619 178.759 176.117 0.038 0.000 1.100 1030 I CA 1.185 62.499 61.300 0.023 0.000 1.374 1030 I CB -0.185 37.827 38.000 0.021 0.000 1.057 1030 I HN 0.073 nan 8.210 nan 0.000 0.413 1031 R N 1.398 121.939 120.500 0.069 0.000 2.075 1031 R HA -0.166 4.169 4.340 -0.008 0.000 0.232 1031 R C 2.127 178.524 176.300 0.162 0.000 1.126 1031 R CA 1.469 57.627 56.100 0.097 0.000 0.963 1031 R CB -0.768 29.580 30.300 0.080 0.000 0.858 1031 R HN 0.232 nan 8.270 nan 0.000 0.435 1032 L N 0.964 122.287 121.223 0.167 0.000 2.046 1032 L HA -0.068 4.268 4.340 -0.008 0.000 0.208 1032 L C 1.690 178.527 176.870 -0.056 0.000 1.077 1032 L CA 1.911 56.752 54.840 0.001 0.000 0.747 1032 L CB -0.484 41.368 42.059 -0.344 0.000 0.896 1032 L HN 0.157 nan 8.230 nan 0.000 0.432 1033 K N -0.804 119.571 120.400 -0.041 0.000 2.063 1033 K HA -0.186 4.130 4.320 -0.008 0.000 0.208 1033 K C 2.207 178.803 176.600 -0.007 0.000 1.048 1033 K CA 1.765 58.032 56.287 -0.034 0.000 0.928 1033 K CB -0.210 32.277 32.500 -0.022 0.000 0.713 1033 K HN 0.344 nan 8.250 nan 0.000 0.442 1034 R N 0.750 121.260 120.500 0.016 0.000 2.081 1034 R HA -0.131 4.205 4.340 -0.008 0.000 0.235 1034 R C 1.804 178.125 176.300 0.035 0.000 1.131 1034 R CA 1.641 57.756 56.100 0.024 0.000 0.960 1034 R CB -0.275 30.042 30.300 0.028 0.000 0.856 1034 R HN 0.216 nan 8.270 nan 0.000 0.436 1035 D N 0.726 121.163 120.400 0.063 0.000 2.117 1035 D HA -0.127 4.508 4.640 -0.008 0.000 0.197 1035 D C 1.945 178.270 176.300 0.042 0.000 0.987 1035 D CA 1.003 55.051 54.000 0.081 0.000 0.829 1035 D CB -0.149 40.748 40.800 0.162 0.000 0.961 1035 D HN 0.130 nan 8.370 nan 0.000 0.460 1036 L N 0.548 121.775 121.223 0.006 0.000 2.056 1036 L HA -0.145 4.191 4.340 -0.008 0.000 0.207 1036 L C 1.706 178.577 176.870 0.001 0.000 1.078 1036 L CA 1.011 55.845 54.840 -0.009 0.000 0.749 1036 L CB -0.205 41.828 42.059 -0.044 0.000 0.901 1036 L HN -0.066 nan 8.230 nan 0.000 0.433 1037 D N -0.760 119.641 120.400 0.002 0.000 2.264 1037 D HA -0.098 4.537 4.640 -0.008 0.000 0.208 1037 D C 1.940 178.246 176.300 0.010 0.000 0.966 1037 D CA 0.909 54.912 54.000 0.004 0.000 0.864 1037 D CB 0.119 40.921 40.800 0.002 0.000 0.933 1037 D HN 0.167 nan 8.370 nan 0.000 0.499 1038 S N -0.269 115.440 115.700 0.016 0.000 2.556 1038 S HA 0.174 4.639 4.470 -0.008 0.000 0.216 1038 S C 0.928 175.541 174.600 0.022 0.000 0.970 1038 S CA -0.332 57.879 58.200 0.018 0.000 0.912 1038 S CB 0.625 63.839 63.200 0.022 0.000 0.790 1038 S HN 0.176 nan 8.310 nan 0.000 0.504 1039 L N 2.235 123.472 121.223 0.023 0.000 2.485 1039 L HA 0.148 4.484 4.340 -0.008 0.000 0.275 1039 L C 0.157 177.040 176.870 0.022 0.000 1.207 1039 L CA 0.249 55.105 54.840 0.027 0.000 0.855 1039 L CB 0.339 42.414 42.059 0.027 0.000 1.114 1039 L HN 0.083 nan 8.230 nan 0.000 0.485 1040 D N 2.925 123.339 120.400 0.023 0.000 2.468 1040 D HA 0.328 4.964 4.640 -0.008 0.000 0.272 1040 D C -0.757 175.556 176.300 0.022 0.000 1.221 1040 D CA -0.329 53.682 54.000 0.019 0.000 0.860 1040 D CB 0.454 41.264 40.800 0.016 0.000 1.190 1040 D HN 0.206 nan 8.370 nan 0.000 0.509 1041 L N 2.702 123.939 121.223 0.023 0.000 2.371 1041 L HA 0.506 4.841 4.340 -0.008 0.000 0.272 1041 L C -1.484 175.401 176.870 0.024 0.000 1.124 1041 L CA -1.542 53.313 54.840 0.026 0.000 0.816 1041 L CB 0.495 42.571 42.059 0.027 0.000 1.129 1041 L HN 0.272 nan 8.230 nan 0.000 0.448 1042 P HA 0.246 nan 4.420 nan 0.000 0.276 1042 P C -2.365 174.947 177.300 0.020 0.000 1.252 1042 P CA -1.664 61.450 63.100 0.024 0.000 0.802 1042 P CB 0.126 31.843 31.700 0.028 0.000 1.035 1043 P HA -0.089 nan 4.420 nan 0.000 0.225 1043 P C 1.123 178.426 177.300 0.006 0.000 1.148 1043 P CA 1.389 64.498 63.100 0.014 0.000 0.779 1043 P CB -0.458 31.252 31.700 0.016 0.000 0.780 1044 T N -4.512 110.041 114.554 -0.001 0.000 3.148 1044 T HA 0.121 4.466 4.350 -0.008 0.000 0.253 1044 T C 0.562 175.258 174.700 -0.006 0.000 1.134 1044 T CA 0.112 62.200 62.100 -0.020 0.000 1.051 1044 T CB -0.435 68.416 68.868 -0.028 0.000 0.959 1044 T HN -0.170 nan 8.240 nan 0.000 0.525 1045 V N 2.457 122.378 119.914 0.012 0.000 2.531 1045 V HA 0.615 4.730 4.120 -0.008 0.000 0.301 1045 V C 0.036 176.146 176.094 0.027 0.000 1.034 1045 V CA -0.857 61.457 62.300 0.024 0.000 0.865 1045 V CB 1.823 33.667 31.823 0.036 0.000 0.995 1045 V HN 0.603 nan 8.190 nan 0.000 0.424 1046 T N 2.940 117.512 114.554 0.030 0.000 2.932 1046 T HA 0.869 5.215 4.350 -0.008 0.000 0.289 1046 T C -0.933 173.791 174.700 0.040 0.000 1.039 1046 T CA -0.765 61.353 62.100 0.030 0.000 1.024 1046 T CB 2.179 71.061 68.868 0.024 0.000 1.090 1046 T HN 0.585 nan 8.240 nan 0.000 0.496 1047 L N 1.399 122.643 121.223 0.035 0.000 2.431 1047 L HA 0.637 4.973 4.340 -0.008 0.000 0.266 1047 L C -1.579 175.310 176.870 0.032 0.000 0.978 1047 L CA -0.817 54.048 54.840 0.041 0.000 0.822 1047 L CB 1.922 44.005 42.059 0.040 0.000 1.310 1047 L HN 0.890 nan 8.230 nan 0.000 0.409 1048 N N 3.065 121.786 118.700 0.035 0.000 2.354 1048 N HA 0.456 5.191 4.740 -0.008 0.000 0.287 1048 N C -1.227 174.298 175.510 0.025 0.000 1.016 1048 N CA -0.689 52.377 53.050 0.025 0.000 0.871 1048 N CB 2.623 41.125 38.487 0.025 0.000 1.299 1048 N HN 0.216 nan 8.380 nan 0.000 0.482 1049 V N 3.891 123.813 119.914 0.013 0.000 2.427 1049 V HA 0.077 4.193 4.120 -0.008 0.000 0.268 1049 V C 1.010 177.109 176.094 0.009 0.000 1.046 1049 V CA -0.075 62.228 62.300 0.005 0.000 0.970 1049 V CB 0.367 32.183 31.823 -0.012 0.000 1.001 1049 V HN 0.722 nan 8.190 nan 0.000 0.476 1050 I N 3.196 123.777 120.570 0.017 0.000 2.499 1050 I HA 0.078 4.243 4.170 -0.008 0.000 0.243 1050 I C 1.094 177.217 176.117 0.011 0.000 1.085 1050 I CA 1.194 62.505 61.300 0.017 0.000 1.422 1050 I CB -0.345 37.670 38.000 0.026 0.000 1.165 1050 I HN 0.510 nan 8.210 nan 0.000 0.440 1051 T N 1.935 116.496 114.554 0.012 0.000 2.786 1051 T HA 0.278 4.623 4.350 -0.008 0.000 0.283 1051 T C -0.004 174.687 174.700 -0.014 0.000 0.992 1051 T CA -0.252 61.850 62.100 0.004 0.000 0.954 1051 T CB 2.150 71.026 68.868 0.013 0.000 0.934 1051 T HN 0.099 nan 8.240 nan 0.000 0.440 1052 S N 3.843 119.530 115.700 -0.022 0.000 2.584 1052 S HA 0.304 4.769 4.470 -0.008 0.000 0.273 1052 S C -1.254 173.314 174.600 -0.054 0.000 1.311 1052 S CA -1.717 56.458 58.200 -0.042 0.000 1.034 1052 S CB 0.692 63.874 63.200 -0.031 0.000 0.939 1052 S HN 0.443 nan 8.310 nan 0.000 0.513 1053 P HA -0.005 nan 4.420 nan 0.000 0.231 1053 P C 0.188 177.462 177.300 -0.043 0.000 1.158 1053 P CA 0.620 63.671 63.100 -0.082 0.000 0.763 1053 P CB 0.015 31.640 31.700 -0.124 0.000 0.805 1054 D N 0.012 120.390 120.400 -0.036 0.000 2.378 1054 D HA -0.031 4.605 4.640 -0.008 0.000 0.227 1054 D C 1.007 177.299 176.300 -0.013 0.000 1.012 1054 D CA 0.560 54.547 54.000 -0.021 0.000 0.905 1054 D CB -0.034 40.755 40.800 -0.019 0.000 0.895 1054 D HN 0.297 nan 8.370 nan 0.000 0.532 1055 S N -0.543 115.150 115.700 -0.012 0.000 2.601 1055 S HA 0.491 4.957 4.470 -0.008 0.000 0.271 1055 S C 0.897 175.496 174.600 -0.002 0.000 1.305 1055 S CA -0.423 57.774 58.200 -0.005 0.000 1.022 1055 S CB 2.220 65.418 63.200 -0.004 0.000 0.940 1055 S HN 0.016 nan 8.310 nan 0.000 0.525 1056 A N 0.687 123.508 122.820 0.001 0.000 2.308 1056 A HA 0.237 4.552 4.320 -0.008 0.000 0.217 1056 A C 0.635 178.223 177.584 0.006 0.000 1.216 1056 A CA -0.057 51.982 52.037 0.004 0.000 0.864 1056 A CB -0.422 18.581 19.000 0.004 0.000 0.902 1056 A HN 0.835 nan 8.150 nan 0.000 0.499 1057 D N 0.715 121.119 120.400 0.006 0.000 2.359 1057 D HA 0.064 4.700 4.640 -0.008 0.000 0.250 1057 D C 1.275 177.582 176.300 0.011 0.000 1.264 1057 D CA -0.131 53.873 54.000 0.007 0.000 0.911 1057 D CB 0.234 41.038 40.800 0.006 0.000 1.056 1057 D HN 0.343 nan 8.370 nan 0.000 0.499 1058 R N 2.186 122.693 120.500 0.013 0.000 2.117 1058 R HA -0.205 4.130 4.340 -0.008 0.000 0.243 1058 R C 1.734 178.045 176.300 0.018 0.000 1.143 1058 R CA 1.956 58.066 56.100 0.017 0.000 0.968 1058 R CB 0.008 30.318 30.300 0.016 0.000 0.863 1058 R HN 0.473 nan 8.270 nan 0.000 0.444 1059 S N -0.805 114.904 115.700 0.014 0.000 2.481 1059 S HA -0.109 4.357 4.470 -0.008 0.000 0.231 1059 S C 0.935 175.543 174.600 0.014 0.000 0.996 1059 S CA 0.178 58.386 58.200 0.013 0.000 0.942 1059 S CB 0.172 63.378 63.200 0.010 0.000 0.768 1059 S HN 0.286 nan 8.310 nan 0.000 0.520 1060 Q N 3.366 123.174 119.800 0.014 0.000 2.503 1060 Q HA 0.360 4.695 4.340 -0.008 0.000 0.227 1060 Q C -0.465 175.547 176.000 0.021 0.000 1.109 1060 Q CA -0.290 55.521 55.803 0.015 0.000 0.922 1060 Q CB 0.466 29.210 28.738 0.010 0.000 1.249 1060 Q HN 0.497 nan 8.270 nan 0.000 0.530 1061 S N 3.699 119.416 115.700 0.029 0.000 2.549 1061 S HA 0.351 4.817 4.470 -0.008 0.000 0.286 1061 S C -2.268 172.363 174.600 0.052 0.000 1.314 1061 S CA -1.193 57.035 58.200 0.046 0.000 1.062 1061 S CB 0.373 63.604 63.200 0.052 0.000 0.865 1061 S HN 0.429 nan 8.310 nan 0.000 0.498 1062 P HA 0.241 nan 4.420 nan 0.000 0.267 1062 P C -0.526 176.850 177.300 0.127 0.000 1.200 1062 P CA -0.165 62.948 63.100 0.021 0.000 0.772 1062 P CB 0.365 31.999 31.700 -0.111 0.000 0.855 1063 K N 2.668 123.123 120.400 0.092 0.000 2.535 1063 K HA 0.490 4.806 4.320 -0.008 0.000 0.251 1063 K C -1.659 175.004 176.600 0.105 0.000 0.942 1063 K CA -0.568 55.800 56.287 0.135 0.000 0.798 1063 K CB 1.133 33.679 32.500 0.076 0.000 1.267 1063 K HN 0.345 nan 8.250 nan 0.000 0.434 1064 L N 2.185 123.499 121.223 0.152 0.000 2.354 1064 L HA 0.526 4.861 4.340 -0.008 0.000 0.269 1064 L C -0.433 176.496 176.870 0.098 0.000 1.005 1064 L CA -0.947 53.960 54.840 0.112 0.000 0.819 1064 L CB 2.010 44.157 42.059 0.146 0.000 1.311 1064 L HN 0.673 nan 8.230 nan 0.000 0.423 1065 E N 1.504 121.751 120.200 0.078 0.000 2.151 1065 E HA 0.513 4.858 4.350 -0.008 0.000 0.275 1065 E C -1.702 174.956 176.600 0.096 0.000 0.936 1065 E CA -0.600 55.849 56.400 0.082 0.000 0.777 1065 E CB 2.081 31.814 29.700 0.055 0.000 1.108 1065 E HN 0.337 nan 8.360 nan 0.000 0.401 1066 V N 6.609 126.609 119.914 0.143 0.000 2.417 1066 V HA 0.378 4.494 4.120 -0.008 0.000 0.291 1066 V C -0.106 176.106 176.094 0.196 0.000 1.024 1066 V CA -0.602 61.789 62.300 0.151 0.000 0.861 1066 V CB 1.430 33.338 31.823 0.142 0.000 0.985 1066 V HN 0.655 nan 8.190 nan 0.000 0.436 1067 I N 5.475 126.116 120.570 0.119 0.000 2.354 1067 I HA 0.388 4.553 4.170 -0.008 0.000 0.286 1067 I C -0.478 175.674 176.117 0.059 0.000 1.007 1067 I CA -0.672 60.677 61.300 0.081 0.000 1.167 1067 I CB 1.795 39.814 38.000 0.032 0.000 1.320 1067 I HN 0.264 nan 8.210 nan 0.000 0.458 1068 V N 7.100 127.047 119.914 0.056 0.000 2.383 1068 V HA 0.382 4.497 4.120 -0.008 0.000 0.275 1068 V C 0.291 176.298 176.094 -0.145 0.000 1.036 1068 V CA -0.525 61.758 62.300 -0.028 0.000 0.889 1068 V CB 1.310 33.130 31.823 -0.005 0.000 0.985 1068 V HN 0.666 nan 8.190 nan 0.000 0.459 1069 R N 5.891 126.324 120.500 -0.110 0.000 2.494 1069 R HA 0.389 4.724 4.340 -0.008 0.000 0.284 1069 R C -2.827 173.373 176.300 -0.166 0.000 1.525 1069 R CA -1.688 54.334 56.100 -0.130 0.000 1.460 1069 R CB 1.448 31.705 30.300 -0.071 0.000 1.134 1069 R HN 0.457 nan 8.270 nan 0.000 0.592 1070 P HA 0.021 nan 4.420 nan 0.000 0.269 1070 P C -0.494 176.602 177.300 -0.339 0.000 1.209 1070 P CA 0.083 63.094 63.100 -0.148 0.000 0.776 1070 P CB 0.755 32.437 31.700 -0.029 0.000 0.876 1071 D N 0.575 120.782 120.400 -0.321 0.000 2.402 1071 D HA 0.039 4.674 4.640 -0.008 0.000 0.216 1071 D C 0.044 176.203 176.300 -0.234 0.000 1.128 1071 D CA -0.017 53.651 54.000 -0.553 0.000 0.833 1071 D CB 0.053 40.654 40.800 -0.331 0.000 0.971 1071 D HN 0.567 nan 8.370 nan 0.000 0.503 1072 E N -1.407 118.728 120.200 -0.109 0.000 2.445 1072 E HA 0.521 4.866 4.350 -0.008 0.000 0.279 1072 E C 0.106 176.715 176.600 0.016 0.000 1.018 1072 E CA -1.110 55.283 56.400 -0.011 0.000 0.816 1072 E CB 1.449 31.149 29.700 0.000 0.000 1.356 1072 E HN 0.077 nan 8.360 nan 0.000 0.462 1073 G N -0.129 108.663 108.800 -0.013 0.000 2.725 1073 G HA2 -0.317 3.638 3.960 -0.008 0.000 0.220 1073 G HA3 -0.317 3.638 3.960 -0.008 0.000 0.220 1073 G C -0.026 174.868 174.900 -0.011 0.000 1.357 1073 G CA 0.062 45.126 45.100 -0.061 0.000 0.866 1073 G HN 0.531 nan 8.290 nan 0.000 0.548 1074 Y N -0.431 119.933 120.300 0.108 0.000 2.256 1074 Y HA -0.014 4.531 4.550 -0.008 0.000 0.288 1074 Y C 2.470 178.236 175.900 -0.224 0.000 1.155 1074 Y CA 2.486 60.533 58.100 -0.089 0.000 1.203 1074 Y CB -0.330 38.023 38.460 -0.178 0.000 0.980 1074 Y HN 0.494 nan 8.280 nan 0.000 0.530 1075 Y N 0.147 120.627 120.300 0.300 0.000 2.571 1075 Y HA 0.142 4.688 4.550 -0.008 0.000 0.275 1075 Y C 0.330 176.285 175.900 0.091 0.000 1.179 1075 Y CA -1.247 56.977 58.100 0.208 0.000 1.242 1075 Y CB -1.061 37.578 38.460 0.298 0.000 1.126 1075 Y HN 0.116 nan 8.280 nan 0.000 0.524 1076 N N -0.930 117.875 118.700 0.175 0.000 2.294 1076 N HA -0.228 4.507 4.740 -0.008 0.000 0.263 1076 N C -0.450 175.163 175.510 0.171 0.000 1.281 1076 N CA 0.329 53.428 53.050 0.081 0.000 0.846 1076 N CB -0.165 38.417 38.487 0.157 0.000 1.061 1076 N HN 0.353 nan 8.380 nan 0.000 0.478 1077 Y N -1.868 118.459 120.300 0.045 0.000 4.881 1077 Y HA -0.232 4.314 4.550 -0.007 0.000 0.241 1077 Y C 1.219 177.130 175.900 0.018 0.000 0.985 1077 Y CA 1.071 59.185 58.100 0.024 0.000 1.976 1077 Y CB -1.830 36.641 38.460 0.019 0.000 1.528 1077 Y HN 0.870 nan 8.280 nan 0.000 0.581 1078 G N 0.245 109.107 108.800 0.103 0.000 2.444 1078 G HA2 0.493 4.448 3.960 -0.008 0.000 0.268 1078 G HA3 0.493 4.448 3.960 -0.008 0.000 0.268 1078 G C -0.303 174.579 174.900 -0.030 0.000 1.203 1078 G CA 0.006 45.143 45.100 0.062 0.000 0.835 1078 G HN 0.145 nan 8.290 nan 0.000 0.543 1079 S N 0.327 116.006 115.700 -0.036 0.000 2.498 1079 S HA 0.421 4.887 4.470 -0.008 0.000 0.324 1079 S C -0.439 174.086 174.600 -0.126 0.000 1.071 1079 S CA -0.265 57.888 58.200 -0.079 0.000 1.113 1079 S CB 0.832 64.012 63.200 -0.034 0.000 0.976 1079 S HN 0.421 nan 8.310 nan 0.000 0.462 1080 I N 4.907 125.345 120.570 -0.221 0.000 2.355 1080 I HA 0.328 4.493 4.170 -0.008 0.000 0.288 1080 I C -0.036 175.917 176.117 -0.274 0.000 0.999 1080 I CA -0.652 60.475 61.300 -0.288 0.000 1.163 1080 I CB 0.973 38.723 38.000 -0.417 0.000 1.316 1080 I HN 0.502 nan 8.210 nan 0.000 0.454 1081 N N 6.244 124.762 118.700 -0.303 0.000 2.456 1081 N HA 0.574 5.309 4.740 -0.008 0.000 0.296 1081 N C -1.241 174.027 175.510 -0.403 0.000 1.102 1081 N CA -0.488 52.448 53.050 -0.190 0.000 0.924 1081 N CB 1.376 39.819 38.487 -0.073 0.000 1.186 1081 N HN 0.254 nan 8.380 nan 0.000 0.492 1082 F N -0.392 119.562 119.950 0.007 0.000 2.576 1082 F HA 0.386 4.909 4.527 -0.007 0.000 0.313 1082 F C 0.065 175.865 175.800 -0.001 0.000 1.078 1082 F CA -1.024 56.979 58.000 0.005 0.000 0.921 1082 F CB 1.954 40.959 39.000 0.009 0.000 1.232 1082 F HN 0.278 nan 8.300 nan 0.000 0.459 1083 N N 1.761 120.561 118.700 0.166 0.000 2.430 1083 N HA 0.577 5.312 4.740 -0.008 0.000 0.292 1083 N C -1.503 174.044 175.510 0.061 0.000 1.051 1083 N CA -0.430 52.676 53.050 0.093 0.000 0.917 1083 N CB 1.543 40.057 38.487 0.046 0.000 1.164 1083 N HN 0.358 nan 8.380 nan 0.000 0.484 1084 L N 1.902 123.144 121.223 0.032 0.000 2.319 1084 L HA 0.364 4.699 4.340 -0.008 0.000 0.281 1084 L C -0.060 176.737 176.870 -0.122 0.000 1.005 1084 L CA -0.378 54.398 54.840 -0.107 0.000 0.828 1084 L CB 1.258 43.262 42.059 -0.093 0.000 1.227 1084 L HN 0.342 nan 8.230 nan 0.000 0.415 1085 D N 3.104 123.353 120.400 -0.250 0.000 2.344 1085 D HA 0.355 4.990 4.640 -0.008 0.000 0.239 1085 D C -1.140 174.985 176.300 -0.291 0.000 1.064 1085 D CA -0.265 53.657 54.000 -0.130 0.000 0.829 1085 D CB 1.057 41.818 40.800 -0.066 0.000 1.129 1085 D HN 0.123 nan 8.370 nan 0.000 0.506 1086 F N 2.930 122.808 119.950 -0.120 0.000 2.421 1086 F HA 0.252 4.774 4.527 -0.008 0.000 0.337 1086 F C 1.146 176.907 175.800 -0.065 0.000 1.105 1086 F CA -0.966 56.947 58.000 -0.144 0.000 1.049 1086 F CB 1.057 39.923 39.000 -0.223 0.000 1.139 1086 F HN 0.278 nan 8.300 nan 0.000 0.479 1087 N N 0.458 119.222 118.700 0.107 0.000 2.604 1087 N HA 0.191 4.927 4.740 -0.008 0.000 0.297 1087 N C 0.150 175.741 175.510 0.135 0.000 1.266 1087 N CA -0.652 52.453 53.050 0.091 0.000 0.961 1087 N CB 0.418 38.929 38.487 0.041 0.000 1.166 1087 N HN 0.372 nan 8.380 nan 0.000 0.601 1088 E N -0.732 119.526 120.200 0.098 0.000 2.512 1088 E HA 0.058 4.403 4.350 -0.008 0.000 0.195 1088 E C 0.214 176.883 176.600 0.115 0.000 1.083 1088 E CA 0.165 56.626 56.400 0.101 0.000 0.873 1088 E CB -0.201 29.539 29.700 0.066 0.000 0.897 1088 E HN 0.415 nan 8.360 nan 0.000 0.514 1089 V N 0.387 120.380 119.914 0.133 0.000 3.528 1089 V HA 0.028 4.144 4.120 -0.008 0.000 0.294 1089 V C 0.079 176.282 176.094 0.182 0.000 1.404 1089 V CA -0.362 62.012 62.300 0.122 0.000 1.065 1089 V CB -0.361 31.509 31.823 0.079 0.000 0.904 1089 V HN 0.175 nan 8.190 nan 0.000 0.435 1090 Y N 4.024 124.389 120.300 0.109 0.000 2.610 1090 Y HA 0.188 4.734 4.550 -0.007 0.000 0.332 1090 Y C -1.344 174.652 175.900 0.160 0.000 1.201 1090 Y CA -1.699 56.502 58.100 0.169 0.000 1.465 1090 Y CB 1.116 39.732 38.460 0.260 0.000 1.283 1090 Y HN 0.119 nan 8.280 nan 0.000 0.563 1091 P HA 0.116 nan 4.420 nan 0.000 0.266 1091 P C 0.968 178.356 177.300 0.146 0.000 1.381 1091 P CA 0.544 63.350 63.100 -0.491 0.000 0.940 1091 P CB 0.062 31.441 31.700 -0.535 0.000 1.435 1092 I N -0.391 120.262 120.570 0.138 0.000 2.286 1092 I HA -0.093 4.073 4.170 -0.008 0.000 0.248 1092 I C 1.082 177.381 176.117 0.303 0.000 1.115 1092 I CA 1.296 62.720 61.300 0.207 0.000 1.392 1092 I CB -0.062 38.004 38.000 0.111 0.000 1.065 1092 I HN -0.023 nan 8.210 nan 0.000 0.418 1093 E N 1.629 121.922 120.200 0.154 0.000 2.195 1093 E HA 0.340 4.685 4.350 -0.008 0.000 0.271 1093 E C -2.290 174.164 176.600 -0.243 0.000 0.923 1093 E CA -2.043 54.309 56.400 -0.081 0.000 0.790 1093 E CB 1.748 31.414 29.700 -0.057 0.000 1.155 1093 E HN -0.037 nan 8.360 nan 0.000 0.402 1094 P HA 0.204 nan 4.420 nan 0.000 0.276 1094 P C -2.482 174.491 177.300 -0.545 0.000 1.261 1094 P CA -1.428 61.100 63.100 -0.953 0.000 0.800 1094 P CB -0.178 30.607 31.700 -1.525 0.000 1.066 1095 P HA 0.101 nan 4.420 nan 0.000 0.272 1095 P C -0.253 176.728 177.300 -0.532 0.000 1.230 1095 P CA -0.095 62.473 63.100 -0.886 0.000 0.788 1095 P CB 0.510 31.213 31.700 -1.662 0.000 0.949 1096 K N 1.224 121.389 120.400 -0.392 0.000 2.368 1096 K HA 0.267 4.582 4.320 -0.008 0.000 0.282 1096 K C -0.922 175.545 176.600 -0.221 0.000 1.035 1096 K CA -0.381 55.758 56.287 -0.247 0.000 0.973 1096 K CB 0.183 32.585 32.500 -0.162 0.000 0.957 1096 K HN 0.163 nan 8.250 nan 0.000 0.474 1097 V N 5.208 125.031 119.914 -0.152 0.000 2.417 1097 V HA 0.356 4.472 4.120 -0.008 0.000 0.291 1097 V C -0.732 175.375 176.094 0.020 0.000 1.024 1097 V CA -0.875 61.379 62.300 -0.077 0.000 0.861 1097 V CB 1.667 33.425 31.823 -0.109 0.000 0.985 1097 V HN 0.567 nan 8.190 nan 0.000 0.436 1098 V N 3.940 123.907 119.914 0.089 0.000 2.483 1098 V HA 0.311 4.426 4.120 -0.008 0.000 0.297 1098 V C -0.052 176.134 176.094 0.154 0.000 1.027 1098 V CA -0.617 61.740 62.300 0.095 0.000 0.855 1098 V CB 1.800 33.643 31.823 0.032 0.000 0.995 1098 V HN 1.024 nan 8.190 nan 0.000 0.424 1099 C N 6.116 125.486 119.300 0.118 0.000 2.585 1099 C HA 0.431 4.887 4.460 -0.008 0.000 0.406 1099 C C 1.457 176.352 174.990 -0.158 0.000 1.312 1099 C CA -0.241 58.678 59.018 -0.164 0.000 1.924 1099 C CB -0.733 26.906 27.740 -0.167 0.000 2.578 1099 C HN 0.921 nan 8.230 nan 0.000 0.580 1100 L N 4.641 125.724 121.223 -0.234 0.000 2.607 1100 L HA 0.271 4.607 4.340 -0.008 0.000 0.228 1100 L C 0.647 177.452 176.870 -0.108 0.000 1.123 1100 L CA 0.454 55.219 54.840 -0.125 0.000 0.890 1100 L CB -0.677 41.321 42.059 -0.101 0.000 1.103 1100 L HN 0.587 nan 8.230 nan 0.000 0.468 1101 K N 1.102 121.423 120.400 -0.131 0.000 2.371 1101 K HA 0.386 4.701 4.320 -0.008 0.000 0.251 1101 K C -0.565 176.040 176.600 0.008 0.000 0.934 1101 K CA -0.592 55.661 56.287 -0.058 0.000 0.798 1101 K CB 2.251 34.711 32.500 -0.067 0.000 1.204 1101 K HN -0.105 nan 8.250 nan 0.000 0.427 1102 K N 3.228 123.660 120.400 0.052 0.000 2.336 1102 K HA 0.219 4.534 4.320 -0.008 0.000 0.290 1102 K C 0.490 177.293 176.600 0.339 0.000 1.067 1102 K CA -0.003 56.359 56.287 0.125 0.000 0.962 1102 K CB -0.296 32.206 32.500 0.003 0.000 1.008 1102 K HN 0.525 nan 8.250 nan 0.000 0.467 1103 I N -1.149 119.662 120.570 0.402 0.000 2.785 1103 I HA 0.439 4.605 4.170 -0.008 0.000 0.302 1103 I C -0.769 175.617 176.117 0.448 0.000 1.069 1103 I CA -1.232 60.330 61.300 0.437 0.000 1.045 1103 I CB 1.341 39.520 38.000 0.299 0.000 1.236 1103 I HN 0.242 nan 8.210 nan 0.000 0.429 1104 F N 4.666 124.608 119.950 -0.014 0.000 2.462 1104 F HA 0.486 5.009 4.527 -0.007 0.000 0.354 1104 F C -0.528 175.405 175.800 0.223 0.000 1.192 1104 F CA 0.179 58.070 58.000 -0.182 0.000 1.173 1104 F CB -0.423 38.220 39.000 -0.595 0.000 1.402 1104 F HN 0.633 nan 8.300 nan 0.000 0.595 1105 H N 6.399 125.423 119.070 -0.076 0.000 2.947 1105 H HA 0.322 4.873 4.556 -0.008 0.000 0.354 1105 H C -2.190 173.069 175.328 -0.115 0.000 1.085 1105 H CA -1.763 54.286 56.048 0.002 0.000 1.253 1105 H CB 2.345 32.080 29.762 -0.044 0.000 1.757 1105 H HN 0.162 nan 8.280 nan 0.000 0.523 1106 P HA -0.118 nan 4.420 nan 0.000 0.219 1106 P C -0.106 177.211 177.300 0.028 0.000 1.146 1106 P CA 1.317 64.325 63.100 -0.154 0.000 0.808 1106 P CB 0.291 31.834 31.700 -0.262 0.000 0.779 1107 N N -0.991 117.876 118.700 0.278 0.000 2.230 1107 N HA 0.202 4.937 4.740 -0.008 0.000 0.202 1107 N C 0.169 175.722 175.510 0.071 0.000 1.119 1107 N CA -0.063 53.077 53.050 0.150 0.000 0.851 1107 N CB 0.153 38.713 38.487 0.122 0.000 0.990 1107 N HN 0.181 nan 8.380 nan 0.000 0.497 1108 I N 0.785 121.413 120.570 0.097 0.000 2.499 1108 I HA 0.216 4.381 4.170 -0.008 0.000 0.288 1108 I C -0.911 175.258 176.117 0.087 0.000 1.048 1108 I CA -1.218 60.119 61.300 0.061 0.000 1.062 1108 I CB 1.721 39.742 38.000 0.035 0.000 1.238 1108 I HN -0.009 nan 8.210 nan 0.000 0.426 1109 D N 5.758 126.200 120.400 0.070 0.000 2.432 1109 D HA 0.275 4.910 4.640 -0.008 0.000 0.258 1109 D C 0.659 177.006 176.300 0.080 0.000 1.146 1109 D CA -0.607 53.437 54.000 0.073 0.000 1.015 1109 D CB 1.046 41.875 40.800 0.048 0.000 1.107 1109 D HN 0.442 nan 8.370 nan 0.000 0.529 1110 L N -0.969 120.297 121.223 0.071 0.000 2.551 1110 L HA -0.022 4.313 4.340 -0.008 0.000 0.228 1110 L C 1.944 178.826 176.870 0.020 0.000 1.153 1110 L CA 0.376 55.243 54.840 0.046 0.000 0.851 1110 L CB -0.261 41.807 42.059 0.016 0.000 0.959 1110 L HN 0.214 nan 8.230 nan 0.000 0.451 1111 K N -0.346 120.067 120.400 0.022 0.000 2.426 1111 K HA 0.247 4.562 4.320 -0.008 0.000 0.193 1111 K C 1.441 178.049 176.600 0.013 0.000 1.028 1111 K CA 0.632 56.926 56.287 0.011 0.000 1.047 1111 K CB 0.349 32.855 32.500 0.010 0.000 0.821 1111 K HN 0.632 nan 8.250 nan 0.000 0.513 1112 G N 0.986 109.800 108.800 0.024 0.000 2.176 1112 G HA2 -0.261 3.694 3.960 -0.008 0.000 0.232 1112 G HA3 -0.261 3.694 3.960 -0.008 0.000 0.232 1112 G C -0.119 174.809 174.900 0.046 0.000 0.986 1112 G CA -0.004 45.111 45.100 0.026 0.000 0.643 1112 G HN 0.547 nan 8.290 nan 0.000 0.522 1113 N N -0.093 118.629 118.700 0.036 0.000 2.458 1113 N HA 0.401 5.137 4.740 -0.008 0.000 0.258 1113 N C -0.190 175.346 175.510 0.044 0.000 1.219 1113 N CA 0.501 53.570 53.050 0.032 0.000 0.902 1113 N CB 1.363 39.861 38.487 0.018 0.000 1.076 1113 N HN 0.162 nan 8.380 nan 0.000 0.455 1114 V N 2.116 122.052 119.914 0.036 0.000 2.444 1114 V HA 0.200 4.315 4.120 -0.008 0.000 0.294 1114 V C -0.337 175.750 176.094 -0.010 0.000 1.022 1114 V CA -0.912 61.404 62.300 0.026 0.000 0.850 1114 V CB 1.477 33.327 31.823 0.046 0.000 0.992 1114 V HN 0.785 nan 8.190 nan 0.000 0.426 1115 C N 7.763 127.056 119.300 -0.012 0.000 2.192 1115 C HA 0.728 5.184 4.460 -0.008 0.000 0.337 1115 C C -0.367 174.612 174.990 -0.018 0.000 1.103 1115 C CA -0.270 58.741 59.018 -0.010 0.000 1.581 1115 C CB -1.203 26.538 27.740 0.001 0.000 2.070 1115 C HN 0.750 nan 8.230 nan 0.000 0.485 1116 L N 7.862 129.073 121.223 -0.020 0.000 2.406 1116 L HA 0.475 4.810 4.340 -0.008 0.000 0.272 1116 L C 1.050 177.928 176.870 0.014 0.000 0.980 1116 L CA 0.042 54.875 54.840 -0.012 0.000 0.831 1116 L CB 1.130 43.163 42.059 -0.044 0.000 1.253 1116 L HN 0.732 nan 8.230 nan 0.000 0.406 1117 N N 5.949 124.668 118.700 0.032 0.000 2.149 1117 N HA -0.253 4.482 4.740 -0.008 0.000 0.188 1117 N C 1.351 176.907 175.510 0.077 0.000 1.019 1117 N CA 2.481 55.558 53.050 0.046 0.000 0.857 1117 N CB -0.703 37.809 38.487 0.043 0.000 0.997 1117 N HN 0.839 nan 8.380 nan 0.000 0.426 1118 I N -2.330 118.297 120.570 0.094 0.000 2.916 1118 I HA -0.021 4.144 4.170 -0.008 0.000 0.267 1118 I C 1.662 177.938 176.117 0.266 0.000 1.263 1118 I CA 0.728 62.137 61.300 0.183 0.000 1.471 1118 I CB -0.391 37.716 38.000 0.178 0.000 1.089 1118 I HN -0.034 nan 8.210 nan 0.000 0.468 1119 L N 0.281 121.566 121.223 0.103 0.000 2.478 1119 L HA 0.042 4.377 4.340 -0.008 0.000 0.223 1119 L C 2.351 179.210 176.870 -0.019 0.000 1.140 1119 L CA 0.732 55.562 54.840 -0.016 0.000 0.842 1119 L CB -0.300 41.711 42.059 -0.081 0.000 0.953 1119 L HN 0.348 nan 8.230 nan 0.000 0.452 1120 R N -0.387 120.154 120.500 0.069 0.000 4.999 1120 R HA -0.010 4.326 4.340 -0.008 0.000 0.115 1120 R C 2.034 178.405 176.300 0.118 0.000 1.404 1120 R CA 0.385 56.526 56.100 0.067 0.000 0.925 1120 R CB -0.313 29.999 30.300 0.019 0.000 1.282 1120 R HN 0.061 nan 8.270 nan 0.000 0.405 1121 E N 0.532 120.780 120.200 0.080 0.000 2.150 1121 E HA -0.151 4.194 4.350 -0.008 0.000 0.193 1121 E C -0.199 176.450 176.600 0.081 0.000 0.985 1121 E CA 1.460 57.902 56.400 0.070 0.000 0.814 1121 E CB 0.013 29.738 29.700 0.042 0.000 0.752 1121 E HN 0.402 nan 8.360 nan 0.000 0.466 1122 D N -0.059 120.399 120.400 0.098 0.000 2.424 1122 D HA 0.022 4.657 4.640 -0.008 0.000 0.220 1122 D C -0.193 176.175 176.300 0.113 0.000 1.150 1122 D CA -0.280 53.764 54.000 0.075 0.000 0.831 1122 D CB -0.411 40.416 40.800 0.046 0.000 0.981 1122 D HN 0.277 nan 8.370 nan 0.000 0.500 1123 W N 2.327 123.621 121.300 -0.009 0.000 2.216 1123 W HA 0.238 4.896 4.660 -0.004 0.000 0.326 1123 W C -0.289 176.223 176.519 -0.012 0.000 1.319 1123 W CA 0.193 57.534 57.345 -0.006 0.000 1.213 1123 W CB 1.113 30.573 29.460 -0.000 0.000 1.171 1123 W HN -0.162 nan 8.180 nan 0.000 0.557 1124 S N 5.810 120.825 115.700 -1.140 0.000 2.549 1124 S HA 0.443 4.908 4.470 -0.008 0.000 0.280 1124 S C -2.123 171.685 174.600 -1.320 0.000 1.109 1124 S CA -1.462 56.188 58.200 -0.917 0.000 0.905 1124 S CB 2.322 65.233 63.200 -0.482 0.000 1.081 1124 S HN 0.298 nan 8.310 nan 0.000 0.477 1125 P HA 0.168 nan 4.420 nan 0.000 0.234 1125 P C 0.740 177.814 177.300 -0.376 0.000 1.167 1125 P CA 0.646 63.492 63.100 -0.422 0.000 0.763 1125 P CB 0.047 31.650 31.700 -0.162 0.000 0.835 1126 A N -1.340 121.248 122.820 -0.387 0.000 2.218 1126 A HA 0.108 4.424 4.320 -0.008 0.000 0.209 1126 A C 0.945 178.365 177.584 -0.273 0.000 1.168 1126 A CA 0.194 52.074 52.037 -0.262 0.000 0.804 1126 A CB -0.677 18.204 19.000 -0.198 0.000 0.834 1126 A HN 0.120 nan 8.150 nan 0.000 0.482 1127 L N 0.715 121.666 121.223 -0.453 0.000 2.456 1127 L HA 0.370 4.705 4.340 -0.008 0.000 0.257 1127 L C -0.036 176.757 176.870 -0.129 0.000 1.162 1127 L CA -0.629 54.010 54.840 -0.335 0.000 0.808 1127 L CB 0.802 42.565 42.059 -0.494 0.000 1.136 1127 L HN 0.495 nan 8.230 nan 0.000 0.466 1128 D N -0.136 120.315 120.400 0.086 0.000 2.744 1128 D HA 0.155 4.790 4.640 -0.008 0.000 0.304 1128 D C 0.277 176.766 176.300 0.315 0.000 1.179 1128 D CA -0.770 53.374 54.000 0.241 0.000 1.024 1128 D CB 0.928 41.808 40.800 0.133 0.000 1.453 1128 D HN 0.240 nan 8.370 nan 0.000 0.529 1129 L N 0.033 121.448 121.223 0.319 0.000 2.079 1129 L HA -0.127 4.208 4.340 -0.008 0.000 0.210 1129 L C 2.299 179.263 176.870 0.157 0.000 1.081 1129 L CA 2.234 57.227 54.840 0.255 0.000 0.752 1129 L CB -1.061 41.120 42.059 0.204 0.000 0.896 1129 L HN 0.655 nan 8.230 nan 0.000 0.433 1130 Q N -0.701 119.171 119.800 0.120 0.000 2.096 1130 Q HA -0.195 4.141 4.340 -0.008 0.000 0.204 1130 Q C 2.159 178.200 176.000 0.067 0.000 0.982 1130 Q CA 2.430 58.278 55.803 0.075 0.000 0.850 1130 Q CB -0.311 28.459 28.738 0.053 0.000 0.901 1130 Q HN 0.610 nan 8.270 nan 0.000 0.422 1131 S N -0.079 115.670 115.700 0.082 0.000 2.356 1131 S HA -0.115 4.351 4.470 -0.008 0.000 0.223 1131 S C 1.860 176.508 174.600 0.080 0.000 1.032 1131 S CA 1.371 59.610 58.200 0.065 0.000 1.005 1131 S CB -0.356 62.886 63.200 0.069 0.000 0.867 1131 S HN 0.415 nan 8.310 nan 0.000 0.449 1132 I N 1.369 122.015 120.570 0.128 0.000 2.179 1132 I HA -0.192 3.973 4.170 -0.008 0.000 0.242 1132 I C 2.112 178.236 176.117 0.011 0.000 1.088 1132 I CA 1.270 62.620 61.300 0.082 0.000 1.357 1132 I CB -0.400 37.654 38.000 0.089 0.000 1.051 1132 I HN 0.236 nan 8.210 nan 0.000 0.409 1133 I N 0.201 120.787 120.570 0.027 0.000 2.226 1133 I HA -0.284 3.881 4.170 -0.008 0.000 0.245 1133 I C 2.523 178.651 176.117 0.019 0.000 1.100 1133 I CA 1.595 62.898 61.300 0.005 0.000 1.374 1133 I CB -0.594 37.426 38.000 0.032 0.000 1.057 1133 I HN 0.254 nan 8.210 nan 0.000 0.413 1134 T N 0.441 115.015 114.554 0.034 0.000 2.759 1134 T HA -0.133 4.212 4.350 -0.008 0.000 0.269 1134 T C 1.890 176.631 174.700 0.068 0.000 1.042 1134 T CA 1.463 63.590 62.100 0.045 0.000 1.140 1134 T CB -0.677 68.200 68.868 0.015 0.000 0.864 1134 T HN 0.598 nan 8.240 nan 0.000 0.455 1135 G N 1.272 110.095 108.800 0.038 0.000 2.418 1135 G HA2 -0.117 3.838 3.960 -0.008 0.000 0.217 1135 G HA3 -0.117 3.838 3.960 -0.008 0.000 0.217 1135 G C 1.482 176.410 174.900 0.047 0.000 1.158 1135 G CA 0.421 45.554 45.100 0.055 0.000 0.771 1135 G HN 0.442 nan 8.290 nan 0.000 0.545 1136 L N -0.411 120.785 121.223 -0.045 0.000 2.056 1136 L HA -0.014 4.322 4.340 -0.008 0.000 0.207 1136 L C 2.681 179.623 176.870 0.120 0.000 1.078 1136 L CA 0.392 55.152 54.840 -0.134 0.000 0.749 1136 L CB -0.447 41.371 42.059 -0.402 0.000 0.901 1136 L HN 0.219 nan 8.230 nan 0.000 0.433 1137 L N -0.362 120.957 121.223 0.161 0.000 1.994 1137 L HA -0.245 4.090 4.340 -0.008 0.000 0.208 1137 L C 2.357 179.412 176.870 0.309 0.000 1.071 1137 L CA 1.822 56.816 54.840 0.256 0.000 0.745 1137 L CB -0.817 41.346 42.059 0.174 0.000 0.892 1137 L HN 0.074 nan 8.230 nan 0.000 0.431 1138 F N -0.460 119.543 119.950 0.088 0.000 2.250 1138 F HA -0.212 4.312 4.527 -0.006 0.000 0.301 1138 F C 2.137 177.969 175.800 0.053 0.000 1.077 1138 F CA 1.300 59.342 58.000 0.070 0.000 1.348 1138 F CB -0.294 38.726 39.000 0.033 0.000 1.040 1138 F HN 0.084 nan 8.300 nan 0.000 0.509 1139 L N -1.419 119.811 121.223 0.011 0.000 2.127 1139 L HA -0.253 4.083 4.340 -0.008 0.000 0.211 1139 L C 2.058 178.794 176.870 -0.222 0.000 1.089 1139 L CA 1.326 56.042 54.840 -0.208 0.000 0.757 1139 L CB -0.640 41.111 42.059 -0.513 0.000 0.899 1139 L HN 0.103 nan 8.230 nan 0.000 0.434 1140 F N -1.259 118.714 119.950 0.038 0.000 2.569 1140 F HA 0.004 4.526 4.527 -0.008 0.000 0.295 1140 F C 2.052 177.956 175.800 0.173 0.000 1.115 1140 F CA 0.384 58.446 58.000 0.102 0.000 1.450 1140 F CB -0.062 38.937 39.000 -0.001 0.000 1.107 1140 F HN -0.094 nan 8.300 nan 0.000 0.563 1141 L N -0.946 120.361 121.223 0.141 0.000 2.162 1141 L HA 0.039 4.375 4.340 -0.008 0.000 0.205 1141 L C 0.420 177.188 176.870 -0.169 0.000 1.086 1141 L CA 0.993 55.831 54.840 -0.003 0.000 0.778 1141 L CB -0.059 41.974 42.059 -0.042 0.000 0.928 1141 L HN -0.090 nan 8.230 nan 0.000 0.446 1142 E N 0.035 119.996 120.200 -0.398 0.000 3.132 1142 E HA 0.298 4.643 4.350 -0.008 0.000 0.241 1142 E C -2.379 174.083 176.600 -0.231 0.000 1.196 1142 E CA -1.835 54.331 56.400 -0.391 0.000 0.869 1142 E CB 1.211 30.467 29.700 -0.741 0.000 1.387 1142 E HN 0.002 nan 8.360 nan 0.000 0.393 1143 P HA 0.078 nan 4.420 nan 0.000 0.269 1143 P C -0.217 176.989 177.300 -0.156 0.000 1.209 1143 P CA -0.127 62.902 63.100 -0.118 0.000 0.776 1143 P CB 0.626 32.208 31.700 -0.198 0.000 0.876 1144 N N 2.756 121.372 118.700 -0.141 0.000 2.399 1144 N HA 0.295 5.030 4.740 -0.008 0.000 0.280 1144 N C -2.233 173.191 175.510 -0.143 0.000 1.008 1144 N CA -2.630 50.353 53.050 -0.112 0.000 0.894 1144 N CB 1.239 39.700 38.487 -0.043 0.000 1.273 1144 N HN 0.091 nan 8.380 nan 0.000 0.486 1145 P HA 0.121 nan 4.420 nan 0.000 0.245 1145 P C -0.049 177.195 177.300 -0.095 0.000 1.212 1145 P CA 0.450 63.454 63.100 -0.160 0.000 0.774 1145 P CB 0.346 31.943 31.700 -0.172 0.000 0.999 1146 N N 0.174 118.834 118.700 -0.067 0.000 2.336 1146 N HA -0.002 4.734 4.740 -0.008 0.000 0.189 1146 N C -0.370 175.124 175.510 -0.027 0.000 1.113 1146 N CA 0.591 53.617 53.050 -0.040 0.000 0.858 1146 N CB 0.140 38.611 38.487 -0.027 0.000 0.970 1146 N HN 0.219 nan 8.380 nan 0.000 0.471 1147 D N 0.454 120.837 120.400 -0.028 0.000 2.634 1147 D HA 0.192 4.828 4.640 -0.008 0.000 0.318 1147 D C -2.603 173.688 176.300 -0.016 0.000 1.226 1147 D CA -1.183 52.809 54.000 -0.014 0.000 0.899 1147 D CB 1.143 41.941 40.800 -0.003 0.000 1.025 1147 D HN 0.014 nan 8.370 nan 0.000 0.501 1148 P HA 0.132 nan 4.420 nan 0.000 0.266 1148 P C 0.627 177.921 177.300 -0.009 0.000 1.586 1148 P CA -0.172 62.910 63.100 -0.029 0.000 1.088 1148 P CB 0.672 32.352 31.700 -0.034 0.000 1.584 1149 L N 0.936 122.161 121.223 0.003 0.000 2.240 1149 L HA 0.048 4.384 4.340 -0.008 0.000 0.211 1149 L C 0.989 177.874 176.870 0.024 0.000 1.106 1149 L CA 0.919 55.770 54.840 0.017 0.000 0.793 1149 L CB -0.084 41.992 42.059 0.028 0.000 0.927 1149 L HN 0.342 nan 8.230 nan 0.000 0.446 1150 N N 0.386 119.091 118.700 0.009 0.000 2.569 1150 N HA 0.119 4.854 4.740 -0.008 0.000 0.254 1150 N C 0.429 175.923 175.510 -0.028 0.000 1.004 1150 N CA -0.095 52.961 53.050 0.010 0.000 0.904 1150 N CB 1.359 39.843 38.487 -0.004 0.000 1.165 1150 N HN -0.022 nan 8.380 nan 0.000 0.513 1151 K N 1.325 121.732 120.400 0.013 0.000 2.148 1151 K HA -0.061 4.254 4.320 -0.008 0.000 0.204 1151 K C 0.544 177.158 176.600 0.022 0.000 1.050 1151 K CA 1.082 57.375 56.287 0.009 0.000 0.942 1151 K CB 0.355 32.872 32.500 0.028 0.000 0.724 1151 K HN 0.453 nan 8.250 nan 0.000 0.446 1152 D N 0.865 121.312 120.400 0.078 0.000 2.097 1152 D HA -0.150 4.486 4.640 -0.008 0.000 0.195 1152 D C 1.869 178.235 176.300 0.109 0.000 0.989 1152 D CA 1.427 55.532 54.000 0.175 0.000 0.827 1152 D CB -0.216 40.807 40.800 0.371 0.000 0.966 1152 D HN 0.202 nan 8.370 nan 0.000 0.456 1153 A N 1.095 123.729 122.820 -0.311 0.000 1.898 1153 A HA -0.018 4.297 4.320 -0.008 0.000 0.216 1153 A C 2.331 179.796 177.584 -0.198 0.000 1.181 1153 A CA 2.197 53.868 52.037 -0.610 0.000 0.620 1153 A CB -0.756 17.640 19.000 -1.007 0.000 0.819 1153 A HN 0.230 nan 8.150 nan 0.000 0.442 1154 A N -0.046 122.665 122.820 -0.182 0.000 1.908 1154 A HA -0.203 4.112 4.320 -0.008 0.000 0.218 1154 A C 2.116 179.632 177.584 -0.115 0.000 1.181 1154 A CA 1.962 53.900 52.037 -0.165 0.000 0.627 1154 A CB -0.468 18.466 19.000 -0.109 0.000 0.818 1154 A HN 0.560 nan 8.150 nan 0.000 0.445 1155 K N -0.856 119.521 120.400 -0.038 0.000 2.026 1155 K HA -0.067 4.248 4.320 -0.008 0.000 0.208 1155 K C 1.861 178.471 176.600 0.017 0.000 1.048 1155 K CA 1.438 57.724 56.287 -0.000 0.000 0.929 1155 K CB -0.372 32.153 32.500 0.041 0.000 0.713 1155 K HN 0.364 nan 8.250 nan 0.000 0.439 1156 L N 0.759 122.040 121.223 0.095 0.000 2.131 1156 L HA -0.173 4.162 4.340 -0.008 0.000 0.210 1156 L C 2.191 179.109 176.870 0.079 0.000 1.092 1156 L CA 0.693 55.641 54.840 0.180 0.000 0.759 1156 L CB -0.232 42.079 42.059 0.420 0.000 0.903 1156 L HN 0.153 nan 8.230 nan 0.000 0.435 1157 L N -1.176 119.932 121.223 -0.191 0.000 2.093 1157 L HA -0.209 4.126 4.340 -0.008 0.000 0.208 1157 L C 2.413 179.124 176.870 -0.265 0.000 1.085 1157 L CA 1.648 56.133 54.840 -0.591 0.000 0.755 1157 L CB -0.645 40.828 42.059 -0.976 0.000 0.904 1157 L HN 0.286 nan 8.230 nan 0.000 0.435 1158 C N -0.529 118.673 119.300 -0.164 0.000 2.440 1158 C HA -0.098 4.357 4.460 -0.008 0.000 0.278 1158 C C 2.311 177.275 174.990 -0.043 0.000 1.295 1158 C CA 0.383 59.346 59.018 -0.090 0.000 1.738 1158 C CB -0.992 26.708 27.740 -0.067 0.000 1.987 1158 C HN 0.510 nan 8.230 nan 0.000 0.492 1159 E N 0.334 120.524 120.200 -0.018 0.000 2.526 1159 E HA 0.282 4.628 4.350 -0.008 0.000 0.198 1159 E C 0.963 177.576 176.600 0.022 0.000 1.091 1159 E CA 0.385 56.792 56.400 0.012 0.000 0.880 1159 E CB -0.208 29.513 29.700 0.034 0.000 0.873 1159 E HN 0.715 nan 8.360 nan 0.000 0.527 1160 G N 0.548 109.357 108.800 0.014 0.000 2.497 1160 G HA2 -0.193 3.762 3.960 -0.008 0.000 0.686 1160 G HA3 -0.193 3.762 3.960 -0.008 0.000 0.686 1160 G C -0.047 174.901 174.900 0.081 0.000 1.288 1160 G CA -0.535 44.589 45.100 0.039 0.000 0.899 1160 G HN 0.175 nan 8.290 nan 0.000 0.608 1161 E N 0.422 120.695 120.200 0.122 0.000 2.140 1161 E HA 0.067 4.412 4.350 -0.008 0.000 0.191 1161 E C 2.884 179.626 176.600 0.237 0.000 0.973 1161 E CA 1.261 57.805 56.400 0.241 0.000 0.829 1161 E CB -0.089 29.760 29.700 0.249 0.000 0.781 1161 E HN 0.734 nan 8.360 nan 0.000 0.466 1162 K N 1.408 121.891 120.400 0.138 0.000 2.097 1162 K HA -0.162 4.153 4.320 -0.008 0.000 0.205 1162 K C 1.803 178.446 176.600 0.071 0.000 1.050 1162 K CA 1.605 57.952 56.287 0.099 0.000 0.938 1162 K CB -0.574 31.962 32.500 0.060 0.000 0.718 1162 K HN 0.000 nan 8.250 nan 0.000 0.442 1163 E N -0.576 119.667 120.200 0.071 0.000 2.047 1163 E HA 0.008 4.354 4.350 -0.008 0.000 0.191 1163 E C 1.764 178.391 176.600 0.044 0.000 0.987 1163 E CA 1.295 57.724 56.400 0.048 0.000 0.799 1163 E CB -0.336 29.400 29.700 0.059 0.000 0.752 1163 E HN 0.580 nan 8.360 nan 0.000 0.449 1164 F N 0.840 120.730 119.950 -0.100 0.000 2.186 1164 F HA -0.045 4.477 4.527 -0.007 0.000 0.299 1164 F C 2.064 177.710 175.800 -0.257 0.000 1.090 1164 F CA 1.183 59.058 58.000 -0.209 0.000 1.307 1164 F CB -0.380 38.374 39.000 -0.409 0.000 1.019 1164 F HN 0.018 nan 8.300 nan 0.000 0.489 1165 A N -0.004 122.771 122.820 -0.076 0.000 1.908 1165 A HA -0.211 4.104 4.320 -0.008 0.000 0.218 1165 A C 2.135 179.644 177.584 -0.124 0.000 1.181 1165 A CA 2.006 54.047 52.037 0.005 0.000 0.627 1165 A CB -0.788 18.358 19.000 0.243 0.000 0.818 1165 A HN 0.545 nan 8.150 nan 0.000 0.445 1166 E N -0.562 119.573 120.200 -0.109 0.000 2.158 1166 E HA 0.035 4.380 4.350 -0.008 0.000 0.191 1166 E C 2.270 178.743 176.600 -0.211 0.000 0.982 1166 E CA 0.627 56.953 56.400 -0.123 0.000 0.823 1166 E CB -0.207 29.447 29.700 -0.077 0.000 0.766 1166 E HN 0.613 nan 8.360 nan 0.000 0.468 1167 A N 0.946 123.592 122.820 -0.289 0.000 1.930 1167 A HA -0.123 4.193 4.320 -0.008 0.000 0.217 1167 A C 2.435 179.702 177.584 -0.528 0.000 1.175 1167 A CA 0.978 52.754 52.037 -0.435 0.000 0.627 1167 A CB -0.476 18.254 19.000 -0.450 0.000 0.815 1167 A HN 0.099 nan 8.150 nan 0.000 0.443 1168 V N 0.019 119.609 119.914 -0.540 0.000 2.379 1168 V HA -0.226 3.890 4.120 -0.008 0.000 0.245 1168 V C 2.613 178.536 176.094 -0.285 0.000 1.044 1168 V CA 2.032 64.040 62.300 -0.487 0.000 1.036 1168 V CB -0.775 30.579 31.823 -0.781 0.000 0.664 1168 V HN 0.519 nan 8.190 nan 0.000 0.453 1169 R N -0.394 119.970 120.500 -0.227 0.000 2.081 1169 R HA -0.175 4.161 4.340 -0.008 0.000 0.235 1169 R C 2.258 178.487 176.300 -0.119 0.000 1.131 1169 R CA 1.686 57.711 56.100 -0.127 0.000 0.960 1169 R CB -0.619 29.628 30.300 -0.088 0.000 0.856 1169 R HN 0.411 nan 8.270 nan 0.000 0.436 1170 L N 1.112 122.236 121.223 -0.165 0.000 1.994 1170 L HA -0.164 4.172 4.340 -0.008 0.000 0.208 1170 L C 2.398 179.188 176.870 -0.133 0.000 1.071 1170 L CA 2.462 57.214 54.840 -0.146 0.000 0.745 1170 L CB -0.974 40.974 42.059 -0.185 0.000 0.892 1170 L HN 0.267 nan 8.230 nan 0.000 0.431 1171 T N -3.009 111.416 114.554 -0.215 0.000 2.788 1171 T HA -0.221 4.125 4.350 -0.008 0.000 0.268 1171 T C 1.904 176.601 174.700 -0.006 0.000 1.044 1171 T CA 1.701 63.705 62.100 -0.161 0.000 1.139 1171 T CB -0.623 67.959 68.868 -0.477 0.000 0.867 1171 T HN 0.385 nan 8.240 nan 0.000 0.454 1172 M N 1.357 120.949 119.600 -0.014 0.000 2.358 1172 M HA 0.031 4.506 4.480 -0.008 0.000 0.264 1172 M C 1.832 178.154 176.300 0.036 0.000 1.064 1172 M CA 0.952 56.282 55.300 0.049 0.000 1.093 1172 M CB -0.389 32.247 32.600 0.059 0.000 1.401 1172 M HN 0.236 nan 8.290 nan 0.000 0.440 1173 S N -0.340 115.364 115.700 0.007 0.000 2.634 1173 S HA 0.264 4.730 4.470 -0.008 0.000 0.221 1173 S C 1.194 175.802 174.600 0.014 0.000 0.952 1173 S CA 0.569 58.772 58.200 0.006 0.000 0.930 1173 S CB 0.151 63.343 63.200 -0.014 0.000 0.780 1173 S HN 0.745 nan 8.310 nan 0.000 0.498 1174 G N 1.103 109.925 108.800 0.036 0.000 2.141 1174 G HA2 -0.165 3.790 3.960 -0.008 0.000 0.231 1174 G HA3 -0.165 3.790 3.960 -0.008 0.000 0.231 1174 G C 0.339 175.265 174.900 0.044 0.000 0.984 1174 G CA -0.288 44.841 45.100 0.049 0.000 0.660 1174 G HN 0.773 nan 8.290 nan 0.000 0.525 1175 G N -0.519 108.296 108.800 0.025 0.000 2.588 1175 G HA2 0.597 4.552 3.960 -0.008 0.000 0.281 1175 G HA3 0.597 4.552 3.960 -0.008 0.000 0.281 1175 G C 0.044 174.976 174.900 0.053 0.000 1.236 1175 G CA 0.568 45.669 45.100 0.002 0.000 0.969 1175 G HN 0.829 nan 8.290 nan 0.000 0.504 1176 S N -1.058 114.648 115.700 0.009 0.000 2.503 1176 S HA 0.614 5.079 4.470 -0.008 0.000 0.301 1176 S C -0.519 174.062 174.600 -0.032 0.000 1.087 1176 S CA -0.290 57.939 58.200 0.049 0.000 1.042 1176 S CB 1.412 64.605 63.200 -0.012 0.000 1.043 1176 S HN 0.413 nan 8.310 nan 0.000 0.489 1177 I N 2.402 122.990 120.570 0.031 0.000 2.509 1177 I HA 0.339 4.504 4.170 -0.008 0.000 0.293 1177 I C 0.360 176.508 176.117 0.052 0.000 1.020 1177 I CA -0.474 60.778 61.300 -0.080 0.000 1.088 1177 I CB 1.552 39.333 38.000 -0.365 0.000 1.267 1177 I HN 0.646 nan 8.210 nan 0.000 0.430 1178 E N 3.177 123.386 120.200 0.015 0.000 3.289 1178 E HA -0.344 4.002 4.350 -0.008 0.000 0.386 1178 E C 0.069 176.643 176.600 -0.043 0.000 1.526 1178 E CA 1.876 58.329 56.400 0.089 0.000 1.519 1178 E CB -0.549 29.278 29.700 0.212 0.000 1.657 1178 E HN 0.791 nan 8.360 nan 0.000 0.479 1179 H N -0.910 118.187 119.070 0.045 0.000 2.567 1179 H HA 0.460 5.011 4.556 -0.008 0.000 0.267 1179 H C -0.159 175.170 175.328 0.002 0.000 1.148 1179 H CA 0.447 56.507 56.048 0.020 0.000 1.031 1179 H CB 0.885 30.654 29.762 0.012 0.000 1.691 1179 H HN 0.169 nan 8.280 nan 0.000 0.588 1180 V N 0.086 120.053 119.914 0.088 0.000 2.435 1180 V HA 0.366 4.481 4.120 -0.008 0.000 0.290 1180 V C -0.257 175.753 176.094 -0.140 0.000 1.030 1180 V CA -0.815 61.452 62.300 -0.055 0.000 0.881 1180 V CB 1.710 33.465 31.823 -0.113 0.000 0.983 1180 V HN 0.154 nan 8.190 nan 0.000 0.445 1181 K N 5.362 125.646 120.400 -0.193 0.000 2.201 1181 K HA 0.396 4.711 4.320 -0.008 0.000 0.278 1181 K C -1.534 174.897 176.600 -0.283 0.000 1.027 1181 K CA -0.406 55.805 56.287 -0.127 0.000 0.909 1181 K CB 0.930 33.393 32.500 -0.062 0.000 1.062 1181 K HN 0.813 nan 8.250 nan 0.000 0.465 1182 Y N 1.204 121.510 120.300 0.010 0.000 2.496 1182 Y HA 0.170 4.715 4.550 -0.008 0.000 0.331 1182 Y C 0.435 176.346 175.900 0.020 0.000 1.140 1182 Y CA -0.643 57.477 58.100 0.034 0.000 1.166 1182 Y CB 1.089 39.582 38.460 0.053 0.000 1.249 1182 Y HN 0.573 nan 8.280 nan 0.000 0.479 1183 D N 0.760 121.262 120.400 0.171 0.000 2.341 1183 D HA -0.030 4.606 4.640 -0.008 0.000 0.245 1183 D C -0.306 176.048 176.300 0.090 0.000 1.106 1183 D CA -0.102 53.953 54.000 0.091 0.000 0.905 1183 D CB 0.606 41.442 40.800 0.061 0.000 1.202 1183 D HN 0.388 nan 8.370 nan 0.000 0.426 1184 N N 2.006 120.738 118.700 0.053 0.000 2.399 1184 N HA 0.034 4.769 4.740 -0.008 0.000 0.259 1184 N C 0.437 175.968 175.510 0.036 0.000 1.160 1184 N CA -0.059 53.015 53.050 0.041 0.000 0.946 1184 N CB 0.154 38.656 38.487 0.024 0.000 1.156 1184 N HN 0.445 nan 8.380 nan 0.000 0.489 1185 I N 1.247 121.844 120.570 0.044 0.000 4.009 1185 I HA 0.109 4.274 4.170 -0.008 0.000 0.331 1185 I C 1.012 177.151 176.117 0.036 0.000 1.462 1185 I CA -0.349 60.971 61.300 0.033 0.000 1.117 1185 I CB 0.224 38.244 38.000 0.032 0.000 1.091 1185 I HN 0.154 nan 8.210 nan 0.000 0.410 1186 V N -2.054 117.884 119.914 0.040 0.000 3.129 1186 V HA 0.193 4.308 4.120 -0.008 0.000 0.259 1186 V C 1.186 177.305 176.094 0.042 0.000 1.116 1186 V CA 0.114 62.444 62.300 0.049 0.000 1.127 1186 V CB -1.010 30.839 31.823 0.043 0.000 0.742 1186 V HN 0.342 nan 8.190 nan 0.000 0.474 1187 S N 3.268 118.985 115.700 0.028 0.000 2.560 1187 S HA 0.300 4.766 4.470 -0.008 0.000 0.284 1187 S C -1.380 173.239 174.600 0.031 0.000 1.327 1187 S CA -0.429 57.784 58.200 0.023 0.000 1.055 1187 S CB 0.239 63.448 63.200 0.014 0.000 0.868 1187 S HN 0.615 nan 8.310 nan 0.000 0.506 1188 P HA 0.000 nan 4.420 nan 0.000 0.216 1188 P CA 0.000 63.112 63.100 0.021 0.000 0.800 1188 P CB 0.000 31.714 31.700 0.023 0.000 0.726