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_B DATA FIRST_RESID 1002 DATA SEQUENCE LKLRQLQKKK QKENENSSSX XPNLSAARIR LKRDLDSLDL PPTVTLNVIT DATA SEQUENCE SPDSADRSQS PKLEVIVRPD EGYYNYGSIN FNLDFNEVYP IEPPKVVCLK DATA SEQUENCE KIFHPNIDLK GNVCLNILRE DWSPALDLQS IITGLLFLFL EPNPNDPLNK DATA SEQUENCE DAAKLLCEGE KEFAEAVRLT MSGGSIEHVK YDNIVSP 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 1002 L HA 0.000 nan 4.340 nan 0.000 0.249 1002 L C 0.000 176.872 176.870 0.004 0.000 1.165 1002 L CA 0.000 54.842 54.840 0.004 0.000 0.813 1002 L CB 0.000 42.061 42.059 0.003 0.000 0.961 1003 K N 0.510 120.912 120.400 0.004 0.000 2.062 1003 K HA 0.159 4.477 4.320 -0.004 0.000 0.205 1003 K C 1.776 178.379 176.600 0.005 0.000 1.051 1003 K CA 2.050 58.340 56.287 0.004 0.000 0.941 1003 K CB -0.488 32.015 32.500 0.004 0.000 0.719 1003 K HN 0.630 nan 8.250 nan 0.000 0.440 1004 L N 0.148 121.375 121.223 0.006 0.000 2.275 1004 L HA 0.016 4.353 4.340 -0.004 0.000 0.215 1004 L C 2.583 179.457 176.870 0.007 0.000 1.119 1004 L CA 1.091 55.935 54.840 0.007 0.000 0.790 1004 L CB -0.234 41.829 42.059 0.007 0.000 0.919 1004 L HN 0.149 nan 8.230 nan 0.000 0.443 1005 R N -0.222 120.282 120.500 0.006 0.000 2.127 1005 R HA -0.114 4.224 4.340 -0.004 0.000 0.217 1005 R C 2.513 178.816 176.300 0.005 0.000 1.074 1005 R CA 1.210 57.314 56.100 0.006 0.000 0.991 1005 R CB -0.097 30.206 30.300 0.005 0.000 0.895 1005 R HN 0.358 nan 8.270 nan 0.000 0.450 1006 Q N 0.662 120.465 119.800 0.005 0.000 2.170 1006 Q HA -0.087 4.250 4.340 -0.004 0.000 0.203 1006 Q C 2.001 178.004 176.000 0.005 0.000 0.976 1006 Q CA 1.533 57.339 55.803 0.005 0.000 0.858 1006 Q CB -0.583 28.158 28.738 0.004 0.000 0.907 1006 Q HN 0.370 nan 8.270 nan 0.000 0.433 1007 L N 0.193 121.419 121.223 0.006 0.000 2.109 1007 L HA -0.153 4.184 4.340 -0.004 0.000 0.207 1007 L C 2.816 179.690 176.870 0.007 0.000 1.086 1007 L CA 1.841 56.685 54.840 0.006 0.000 0.760 1007 L CB -0.224 41.839 42.059 0.007 0.000 0.910 1007 L HN 0.500 nan 8.230 nan 0.000 0.437 1008 Q N -0.372 119.433 119.800 0.007 0.000 2.112 1008 Q HA -0.300 4.037 4.340 -0.004 0.000 0.206 1008 Q C 2.530 178.534 176.000 0.007 0.000 0.987 1008 Q CA 2.457 58.265 55.803 0.008 0.000 0.858 1008 Q CB -0.254 28.489 28.738 0.008 0.000 0.905 1008 Q HN 0.596 nan 8.270 nan 0.000 0.420 1009 K N 1.506 121.909 120.400 0.006 0.000 2.057 1009 K HA -0.192 4.126 4.320 -0.004 0.000 0.207 1009 K C 1.722 178.325 176.600 0.005 0.000 1.049 1009 K CA 1.745 58.035 56.287 0.005 0.000 0.931 1009 K CB -0.464 32.039 32.500 0.005 0.000 0.714 1009 K HN 0.228 nan 8.250 nan 0.000 0.440 1010 K N 0.106 120.509 120.400 0.005 0.000 2.062 1010 K HA -0.047 4.271 4.320 -0.004 0.000 0.205 1010 K C 2.981 179.584 176.600 0.006 0.000 1.051 1010 K CA 1.441 57.731 56.287 0.005 0.000 0.941 1010 K CB -0.169 32.334 32.500 0.005 0.000 0.719 1010 K HN 0.397 nan 8.250 nan 0.000 0.440 1011 K N 1.229 121.633 120.400 0.006 0.000 2.063 1011 K HA -0.215 4.103 4.320 -0.004 0.000 0.208 1011 K C 2.374 178.978 176.600 0.007 0.000 1.048 1011 K CA 2.113 58.404 56.287 0.007 0.000 0.928 1011 K CB -1.773 30.732 32.500 0.009 0.000 0.713 1011 K HN 0.409 nan 8.250 nan 0.000 0.442 1012 Q N -0.036 119.768 119.800 0.007 0.000 2.135 1012 Q HA -0.139 4.199 4.340 -0.004 0.000 0.204 1012 Q C 2.590 178.594 176.000 0.005 0.000 0.981 1012 Q CA 3.128 58.934 55.803 0.006 0.000 0.856 1012 Q CB -1.352 27.390 28.738 0.006 0.000 0.902 1012 Q HN 0.883 nan 8.270 nan 0.000 0.425 1013 K N 0.074 120.477 120.400 0.005 0.000 2.062 1013 K HA 0.090 4.407 4.320 -0.004 0.000 0.205 1013 K C 2.336 178.939 176.600 0.005 0.000 1.051 1013 K CA 1.997 58.287 56.287 0.004 0.000 0.941 1013 K CB -1.399 31.104 32.500 0.004 0.000 0.719 1013 K HN 0.893 nan 8.250 nan 0.000 0.440 1014 E N 0.631 120.834 120.200 0.005 0.000 2.118 1014 E HA -0.232 4.115 4.350 -0.004 0.000 0.195 1014 E C 2.219 178.822 176.600 0.005 0.000 0.992 1014 E CA 2.037 58.440 56.400 0.005 0.000 0.804 1014 E CB -1.840 27.863 29.700 0.006 0.000 0.741 1014 E HN 0.884 nan 8.360 nan 0.000 0.458 1015 N N 0.871 119.574 118.700 0.006 0.000 2.188 1015 N HA -0.173 4.564 4.740 -0.004 0.000 0.184 1015 N C 2.090 177.603 175.510 0.005 0.000 1.018 1015 N CA 1.448 54.502 53.050 0.006 0.000 0.858 1015 N CB -0.404 38.087 38.487 0.007 0.000 0.989 1015 N HN 0.713 nan 8.380 nan 0.000 0.426 1016 E N 0.009 120.212 120.200 0.005 0.000 2.107 1016 E HA -0.099 4.249 4.350 -0.004 0.000 0.191 1016 E C 1.382 177.984 176.600 0.004 0.000 0.982 1016 E CA 0.717 57.119 56.400 0.004 0.000 0.809 1016 E CB -0.070 29.633 29.700 0.004 0.000 0.756 1016 E HN 0.512 nan 8.360 nan 0.000 0.459 1017 N N 0.728 119.430 118.700 0.004 0.000 2.043 1017 N HA -0.122 4.615 4.740 -0.004 0.000 0.193 1017 N C 1.882 177.394 175.510 0.003 0.000 1.037 1017 N CA 1.088 54.140 53.050 0.003 0.000 0.851 1017 N CB -0.525 37.964 38.487 0.003 0.000 1.027 1017 N HN -0.056 nan 8.380 nan 0.000 0.422 1018 S N 0.082 115.784 115.700 0.004 0.000 2.440 1018 S HA -0.089 4.379 4.470 -0.004 0.000 0.238 1018 S C 1.050 175.652 174.600 0.004 0.000 1.010 1018 S CA 0.408 58.610 58.200 0.004 0.000 0.972 1018 S CB -0.285 62.917 63.200 0.004 0.000 0.774 1018 S HN 0.313 nan 8.310 nan 0.000 0.501 1019 S N 1.841 117.543 115.700 0.004 0.000 3.455 1019 S HA 0.425 4.892 4.470 -0.004 0.000 0.288 1019 S C -0.061 174.540 174.600 0.003 0.000 1.231 1019 S CA 0.351 58.553 58.200 0.003 0.000 1.031 1019 S CB -1.087 62.115 63.200 0.003 0.000 1.570 1019 S HN 0.577 nan 8.310 nan 0.000 0.519 1024 N N 0.198 118.902 118.700 0.006 0.000 2.438 1024 N HA 0.373 5.111 4.740 -0.004 0.000 0.282 1024 N C -0.481 175.035 175.510 0.009 0.000 1.037 1024 N CA -0.262 52.793 53.050 0.007 0.000 0.942 1024 N CB 0.921 39.413 38.487 0.008 0.000 1.136 1024 N HN 0.293 nan 8.380 nan 0.000 0.481 1025 L N 1.871 123.099 121.223 0.009 0.000 2.410 1025 L HA 0.060 4.397 4.340 -0.004 0.000 0.273 1025 L C 1.256 178.136 176.870 0.017 0.000 1.152 1025 L CA -0.244 54.602 54.840 0.011 0.000 0.855 1025 L CB 0.502 42.566 42.059 0.009 0.000 1.129 1025 L HN 0.596 nan 8.230 nan 0.000 0.463 1026 S N 2.476 118.190 115.700 0.023 0.000 2.569 1026 S HA 0.079 4.547 4.470 -0.004 0.000 0.274 1026 S C 1.241 175.863 174.600 0.037 0.000 1.353 1026 S CA -0.107 58.111 58.200 0.031 0.000 1.023 1026 S CB 1.273 64.497 63.200 0.039 0.000 0.876 1026 S HN 0.721 nan 8.310 nan 0.000 0.540 1027 A N 2.458 125.301 122.820 0.038 0.000 1.917 1027 A HA 0.039 4.357 4.320 -0.004 0.000 0.219 1027 A C 2.452 180.074 177.584 0.064 0.000 1.182 1027 A CA 2.079 54.139 52.037 0.039 0.000 0.633 1027 A CB -1.722 17.297 19.000 0.031 0.000 0.819 1027 A HN 1.443 nan 8.150 nan 0.000 0.448 1028 A N -0.495 122.381 122.820 0.094 0.000 1.933 1028 A HA -0.143 4.174 4.320 -0.004 0.000 0.218 1028 A C 2.252 179.933 177.584 0.162 0.000 1.175 1028 A CA 1.584 53.726 52.037 0.175 0.000 0.628 1028 A CB -0.376 18.747 19.000 0.205 0.000 0.814 1028 A HN 0.577 nan 8.150 nan 0.000 0.444 1029 R N -0.637 119.911 120.500 0.080 0.000 2.093 1029 R HA 0.148 4.486 4.340 -0.004 0.000 0.224 1029 R C 1.962 178.274 176.300 0.020 0.000 1.101 1029 R CA 1.115 57.231 56.100 0.028 0.000 0.979 1029 R CB -0.384 29.922 30.300 0.011 0.000 0.877 1029 R HN 0.529 nan 8.270 nan 0.000 0.441 1030 I N 0.721 121.310 120.570 0.031 0.000 2.151 1030 I HA -0.323 3.845 4.170 -0.004 0.000 0.243 1030 I C 2.608 178.746 176.117 0.036 0.000 1.080 1030 I CA 1.371 62.686 61.300 0.024 0.000 1.339 1030 I CB -0.212 37.801 38.000 0.022 0.000 1.039 1030 I HN 0.080 nan 8.210 nan 0.000 0.409 1031 R N 1.279 121.818 120.500 0.065 0.000 2.092 1031 R HA -0.166 4.171 4.340 -0.004 0.000 0.231 1031 R C 2.076 178.461 176.300 0.142 0.000 1.119 1031 R CA 1.453 57.606 56.100 0.087 0.000 0.970 1031 R CB -0.681 29.659 30.300 0.067 0.000 0.864 1031 R HN 0.272 nan 8.270 nan 0.000 0.440 1032 L N 0.903 122.210 121.223 0.139 0.000 2.109 1032 L HA 0.005 4.343 4.340 -0.004 0.000 0.207 1032 L C 2.109 178.941 176.870 -0.064 0.000 1.086 1032 L CA 1.904 56.735 54.840 -0.014 0.000 0.760 1032 L CB -0.680 41.174 42.059 -0.341 0.000 0.910 1032 L HN 0.250 nan 8.230 nan 0.000 0.437 1033 K N -0.428 119.945 120.400 -0.043 0.000 2.063 1033 K HA -0.271 4.047 4.320 -0.004 0.000 0.208 1033 K C 2.434 179.027 176.600 -0.011 0.000 1.048 1033 K CA 1.818 58.084 56.287 -0.035 0.000 0.928 1033 K CB -0.177 32.310 32.500 -0.022 0.000 0.713 1033 K HN 0.318 nan 8.250 nan 0.000 0.442 1034 R N 0.463 120.968 120.500 0.009 0.000 2.081 1034 R HA -0.146 4.191 4.340 -0.004 0.000 0.235 1034 R C 1.513 177.828 176.300 0.025 0.000 1.131 1034 R CA 2.123 58.233 56.100 0.016 0.000 0.960 1034 R CB -0.134 30.179 30.300 0.021 0.000 0.856 1034 R HN 0.205 nan 8.270 nan 0.000 0.436 1035 D N 0.548 120.976 120.400 0.045 0.000 2.104 1035 D HA -0.170 4.468 4.640 -0.004 0.000 0.194 1035 D C 1.924 178.240 176.300 0.028 0.000 0.994 1035 D CA 1.209 55.246 54.000 0.061 0.000 0.830 1035 D CB -0.164 40.709 40.800 0.122 0.000 0.959 1035 D HN 0.247 nan 8.370 nan 0.000 0.452 1036 L N 0.574 121.793 121.223 -0.006 0.000 2.083 1036 L HA -0.160 4.178 4.340 -0.004 0.000 0.209 1036 L C 1.751 178.620 176.870 -0.002 0.000 1.083 1036 L CA 1.051 55.882 54.840 -0.015 0.000 0.752 1036 L CB -0.184 41.848 42.059 -0.045 0.000 0.899 1036 L HN -0.053 nan 8.230 nan 0.000 0.433 1037 D N -0.949 119.450 120.400 -0.001 0.000 2.224 1037 D HA -0.102 4.536 4.640 -0.004 0.000 0.205 1037 D C 2.106 178.411 176.300 0.007 0.000 0.965 1037 D CA 1.392 55.393 54.000 0.002 0.000 0.852 1037 D CB 0.082 40.883 40.800 0.000 0.000 0.947 1037 D HN 0.320 nan 8.370 nan 0.000 0.494 1038 S N -0.307 115.401 115.700 0.012 0.000 2.557 1038 S HA 0.111 4.579 4.470 -0.004 0.000 0.223 1038 S C 0.575 175.187 174.600 0.019 0.000 0.969 1038 S CA -0.593 57.615 58.200 0.014 0.000 0.927 1038 S CB -0.052 63.157 63.200 0.015 0.000 0.806 1038 S HN 0.019 nan 8.310 nan 0.000 0.489 1039 L N 3.138 124.374 121.223 0.021 0.000 2.410 1039 L HA 0.401 4.738 4.340 -0.004 0.000 0.273 1039 L C -0.900 175.983 176.870 0.023 0.000 1.144 1039 L CA 0.668 55.524 54.840 0.026 0.000 0.863 1039 L CB 0.335 42.411 42.059 0.028 0.000 1.140 1039 L HN 0.119 nan 8.230 nan 0.000 0.463 1040 D N 5.939 126.355 120.400 0.025 0.000 2.408 1040 D HA 0.374 5.011 4.640 -0.004 0.000 0.243 1040 D C -0.683 175.634 176.300 0.028 0.000 1.075 1040 D CA -0.163 53.851 54.000 0.023 0.000 0.832 1040 D CB 1.689 42.500 40.800 0.020 0.000 1.162 1040 D HN 0.434 nan 8.370 nan 0.000 0.515 1041 L N 3.328 124.568 121.223 0.028 0.000 2.322 1041 L HA 0.458 4.796 4.340 -0.004 0.000 0.279 1041 L C -1.890 174.999 176.870 0.031 0.000 1.036 1041 L CA -1.602 53.257 54.840 0.033 0.000 0.807 1041 L CB 1.144 43.223 42.059 0.033 0.000 1.226 1041 L HN 0.127 nan 8.230 nan 0.000 0.433 1042 P HA 0.296 nan 4.420 nan 0.000 0.277 1042 P C -2.280 175.039 177.300 0.032 0.000 1.271 1042 P CA -1.413 61.708 63.100 0.034 0.000 0.795 1042 P CB -0.031 31.694 31.700 0.042 0.000 1.101 1043 P HA -0.092 nan 4.420 nan 0.000 0.223 1043 P C 1.047 178.362 177.300 0.026 0.000 1.151 1043 P CA 1.316 64.431 63.100 0.025 0.000 0.787 1043 P CB -0.438 31.275 31.700 0.022 0.000 0.788 1044 T N -4.203 110.367 114.554 0.028 0.000 3.148 1044 T HA 0.126 4.473 4.350 -0.004 0.000 0.253 1044 T C 0.559 175.277 174.700 0.031 0.000 1.134 1044 T CA 0.086 62.200 62.100 0.024 0.000 1.051 1044 T CB -0.564 68.320 68.868 0.025 0.000 0.959 1044 T HN -0.181 nan 8.240 nan 0.000 0.525 1045 V N 2.357 122.294 119.914 0.038 0.000 2.540 1045 V HA 0.651 4.768 4.120 -0.004 0.000 0.302 1045 V C 0.134 176.254 176.094 0.043 0.000 1.035 1045 V CA -0.803 61.524 62.300 0.046 0.000 0.873 1045 V CB 1.859 33.714 31.823 0.054 0.000 0.992 1045 V HN 0.612 nan 8.190 nan 0.000 0.428 1046 T N 2.797 117.379 114.554 0.046 0.000 2.912 1046 T HA 0.845 5.192 4.350 -0.004 0.000 0.288 1046 T C -1.026 173.705 174.700 0.051 0.000 1.030 1046 T CA -0.719 61.407 62.100 0.042 0.000 1.020 1046 T CB 1.914 70.803 68.868 0.035 0.000 1.056 1046 T HN 0.564 nan 8.240 nan 0.000 0.480 1047 L N 1.899 123.149 121.223 0.044 0.000 2.385 1047 L HA 0.651 4.989 4.340 -0.004 0.000 0.273 1047 L C -1.249 175.645 176.870 0.039 0.000 0.990 1047 L CA -0.651 54.218 54.840 0.048 0.000 0.821 1047 L CB 1.735 43.821 42.059 0.045 0.000 1.279 1047 L HN 0.880 nan 8.230 nan 0.000 0.412 1048 N N 3.501 122.227 118.700 0.043 0.000 2.407 1048 N HA 0.450 5.187 4.740 -0.004 0.000 0.277 1048 N C -1.288 174.242 175.510 0.033 0.000 0.995 1048 N CA -0.770 52.300 53.050 0.034 0.000 0.903 1048 N CB 2.360 40.866 38.487 0.033 0.000 1.218 1048 N HN 0.279 nan 8.380 nan 0.000 0.487 1049 V N 3.967 123.893 119.914 0.021 0.000 2.405 1049 V HA 0.111 4.228 4.120 -0.004 0.000 0.264 1049 V C 1.215 177.318 176.094 0.015 0.000 1.048 1049 V CA 0.077 62.385 62.300 0.013 0.000 0.966 1049 V CB 0.184 32.005 31.823 -0.002 0.000 1.015 1049 V HN 0.748 nan 8.190 nan 0.000 0.477 1050 I N 2.981 123.564 120.570 0.023 0.000 2.296 1050 I HA 0.033 4.201 4.170 -0.004 0.000 0.242 1050 I C 0.778 176.904 176.117 0.014 0.000 1.087 1050 I CA 1.075 62.388 61.300 0.021 0.000 1.393 1050 I CB 0.146 38.163 38.000 0.029 0.000 1.093 1050 I HN 0.544 nan 8.210 nan 0.000 0.421 1051 T N 0.772 115.335 114.554 0.015 0.000 2.890 1051 T HA 0.231 4.579 4.350 -0.004 0.000 0.295 1051 T C -0.352 174.342 174.700 -0.011 0.000 0.993 1051 T CA -0.322 61.781 62.100 0.006 0.000 0.979 1051 T CB 1.990 70.866 68.868 0.013 0.000 0.967 1051 T HN 0.011 nan 8.240 nan 0.000 0.441 1052 S N 3.712 119.401 115.700 -0.020 0.000 2.576 1052 S HA 0.242 4.709 4.470 -0.004 0.000 0.276 1052 S C -1.031 173.540 174.600 -0.049 0.000 1.339 1052 S CA -1.616 56.561 58.200 -0.039 0.000 1.039 1052 S CB 0.614 63.797 63.200 -0.028 0.000 0.902 1052 S HN 0.446 nan 8.310 nan 0.000 0.516 1053 P HA -0.055 nan 4.420 nan 0.000 0.220 1053 P C 0.080 177.358 177.300 -0.037 0.000 1.148 1053 P CA 1.022 64.076 63.100 -0.076 0.000 0.803 1053 P CB -0.186 31.445 31.700 -0.115 0.000 0.782 1054 D N -0.847 119.534 120.400 -0.031 0.000 2.755 1054 D HA 0.065 4.702 4.640 -0.004 0.000 0.257 1054 D C 0.277 176.570 176.300 -0.012 0.000 1.291 1054 D CA -0.640 53.350 54.000 -0.017 0.000 0.836 1054 D CB -0.533 40.258 40.800 -0.015 0.000 1.059 1054 D HN 0.044 nan 8.370 nan 0.000 0.486 1055 S N -1.183 114.509 115.700 -0.012 0.000 2.608 1055 S HA 0.478 4.945 4.470 -0.004 0.000 0.261 1055 S C 1.627 176.225 174.600 -0.003 0.000 1.314 1055 S CA -0.184 58.012 58.200 -0.007 0.000 0.992 1055 S CB 1.536 64.732 63.200 -0.006 0.000 0.935 1055 S HN 0.219 nan 8.310 nan 0.000 0.564 1056 A N 0.432 123.251 122.820 -0.001 0.000 1.933 1056 A HA 0.027 4.344 4.320 -0.004 0.000 0.218 1056 A C 1.066 178.651 177.584 0.002 0.000 1.175 1056 A CA 1.503 53.541 52.037 0.000 0.000 0.628 1056 A CB -0.800 18.201 19.000 0.001 0.000 0.814 1056 A HN 0.867 nan 8.150 nan 0.000 0.444 1057 D N -0.453 119.949 120.400 0.002 0.000 2.428 1057 D HA 0.253 4.891 4.640 -0.004 0.000 0.221 1057 D C 0.671 176.974 176.300 0.005 0.000 1.123 1057 D CA -0.420 53.582 54.000 0.004 0.000 0.869 1057 D CB 0.389 41.192 40.800 0.004 0.000 1.032 1057 D HN 0.009 nan 8.370 nan 0.000 0.506 1058 R N 1.784 122.288 120.500 0.006 0.000 2.313 1058 R HA 0.019 4.357 4.340 -0.004 0.000 0.199 1058 R C 1.437 177.744 176.300 0.012 0.000 0.958 1058 R CA 0.154 56.259 56.100 0.008 0.000 1.047 1058 R CB -0.455 29.850 30.300 0.009 0.000 0.955 1058 R HN 0.402 nan 8.270 nan 0.000 0.481 1059 S N -0.815 114.892 115.700 0.011 0.000 2.558 1059 S HA 0.076 4.543 4.470 -0.004 0.000 0.217 1059 S C 0.617 175.225 174.600 0.013 0.000 0.975 1059 S CA -0.223 57.984 58.200 0.012 0.000 0.912 1059 S CB 0.242 63.447 63.200 0.010 0.000 0.776 1059 S HN 0.199 nan 8.310 nan 0.000 0.526 1060 Q N 2.826 122.634 119.800 0.013 0.000 2.303 1060 Q HA 0.409 4.746 4.340 -0.004 0.000 0.257 1060 Q C -0.403 175.610 176.000 0.020 0.000 0.941 1060 Q CA -0.492 55.320 55.803 0.015 0.000 0.931 1060 Q CB 1.629 30.375 28.738 0.012 0.000 1.215 1060 Q HN 0.546 nan 8.270 nan 0.000 0.437 1061 S N 2.647 118.363 115.700 0.028 0.000 2.562 1061 S HA 0.267 4.734 4.470 -0.004 0.000 0.281 1061 S C -2.350 172.281 174.600 0.052 0.000 1.333 1061 S CA -1.261 56.965 58.200 0.044 0.000 1.052 1061 S CB 0.213 63.443 63.200 0.049 0.000 0.884 1061 S HN 0.300 nan 8.310 nan 0.000 0.506 1062 P HA 0.225 nan 4.420 nan 0.000 0.266 1062 P C -0.741 176.639 177.300 0.134 0.000 1.195 1062 P CA -0.033 63.085 63.100 0.031 0.000 0.768 1062 P CB 0.249 31.895 31.700 -0.091 0.000 0.838 1063 K N 2.486 122.944 120.400 0.098 0.000 2.513 1063 K HA 0.556 4.874 4.320 -0.004 0.000 0.251 1063 K C -0.896 175.769 176.600 0.108 0.000 0.939 1063 K CA -0.595 55.769 56.287 0.129 0.000 0.793 1063 K CB 1.818 34.360 32.500 0.069 0.000 1.241 1063 K HN 0.333 nan 8.250 nan 0.000 0.431 1064 L N 1.286 122.600 121.223 0.152 0.000 2.341 1064 L HA 0.521 4.858 4.340 -0.004 0.000 0.267 1064 L C -0.439 176.491 176.870 0.100 0.000 1.009 1064 L CA -0.912 53.998 54.840 0.117 0.000 0.819 1064 L CB 2.104 44.256 42.059 0.155 0.000 1.323 1064 L HN 0.647 nan 8.230 nan 0.000 0.425 1065 E N 1.279 121.529 120.200 0.083 0.000 2.171 1065 E HA 0.554 4.901 4.350 -0.004 0.000 0.271 1065 E C -1.798 174.865 176.600 0.105 0.000 0.916 1065 E CA -0.614 55.841 56.400 0.092 0.000 0.774 1065 E CB 2.311 32.051 29.700 0.066 0.000 1.128 1065 E HN 0.330 nan 8.360 nan 0.000 0.403 1066 V N 6.284 126.289 119.914 0.151 0.000 2.448 1066 V HA 0.413 4.530 4.120 -0.004 0.000 0.295 1066 V C -0.179 176.043 176.094 0.212 0.000 1.025 1066 V CA -0.617 61.775 62.300 0.154 0.000 0.859 1066 V CB 1.446 33.346 31.823 0.129 0.000 0.988 1066 V HN 0.641 nan 8.190 nan 0.000 0.431 1067 I N 5.206 125.862 120.570 0.143 0.000 2.382 1067 I HA 0.446 4.614 4.170 -0.004 0.000 0.286 1067 I C -0.542 175.635 176.117 0.100 0.000 1.002 1067 I CA -0.742 60.632 61.300 0.122 0.000 1.135 1067 I CB 1.937 39.974 38.000 0.062 0.000 1.288 1067 I HN 0.265 nan 8.210 nan 0.000 0.448 1068 V N 7.061 127.040 119.914 0.109 0.000 2.394 1068 V HA 0.441 4.559 4.120 -0.004 0.000 0.282 1068 V C 0.200 176.236 176.094 -0.096 0.000 1.031 1068 V CA -0.601 61.715 62.300 0.026 0.000 0.881 1068 V CB 1.324 33.187 31.823 0.067 0.000 0.982 1068 V HN 0.659 nan 8.190 nan 0.000 0.451 1069 R N 4.747 125.210 120.500 -0.062 0.000 2.443 1069 R HA 0.360 4.697 4.340 -0.004 0.000 0.287 1069 R C -2.796 173.467 176.300 -0.062 0.000 1.425 1069 R CA -1.680 54.380 56.100 -0.066 0.000 1.300 1069 R CB 1.551 31.841 30.300 -0.016 0.000 1.129 1069 R HN 0.473 nan 8.270 nan 0.000 0.577 1070 P HA -0.029 nan 4.420 nan 0.000 0.269 1070 P C -0.182 177.061 177.300 -0.094 0.000 1.209 1070 P CA 0.083 63.158 63.100 -0.042 0.000 0.776 1070 P CB 0.672 32.381 31.700 0.015 0.000 0.876 1071 D N 0.435 120.782 120.400 -0.089 0.000 2.501 1071 D HA 0.085 4.722 4.640 -0.004 0.000 0.224 1071 D C -0.015 176.181 176.300 -0.173 0.000 1.202 1071 D CA -0.185 53.715 54.000 -0.167 0.000 0.829 1071 D CB 0.002 40.748 40.800 -0.090 0.000 1.023 1071 D HN 0.568 nan 8.370 nan 0.000 0.499 1072 E N -1.576 118.549 120.200 -0.125 0.000 2.429 1072 E HA 0.493 4.840 4.350 -0.004 0.000 0.280 1072 E C 0.064 176.629 176.600 -0.058 0.000 1.068 1072 E CA -0.977 55.363 56.400 -0.101 0.000 0.837 1072 E CB 1.067 30.735 29.700 -0.052 0.000 1.357 1072 E HN 0.154 nan 8.360 nan 0.000 0.455 1073 G N -0.117 108.625 108.800 -0.096 0.000 2.741 1073 G HA2 -0.328 3.629 3.960 -0.004 0.000 0.222 1073 G HA3 -0.328 3.629 3.960 -0.004 0.000 0.222 1073 G C 0.044 174.876 174.900 -0.113 0.000 1.364 1073 G CA 0.141 45.166 45.100 -0.125 0.000 0.866 1073 G HN 0.559 nan 8.290 nan 0.000 0.555 1074 Y N -0.510 119.826 120.300 0.060 0.000 2.207 1074 Y HA -0.016 4.532 4.550 -0.003 0.000 0.287 1074 Y C 2.525 178.260 175.900 -0.275 0.000 1.156 1074 Y CA 2.504 60.517 58.100 -0.145 0.000 1.182 1074 Y CB -0.320 37.987 38.460 -0.254 0.000 0.979 1074 Y HN 0.495 nan 8.280 nan 0.000 0.521 1075 Y N -0.720 119.731 120.300 0.252 0.000 2.493 1075 Y HA 0.130 4.677 4.550 -0.005 0.000 0.275 1075 Y C 0.783 176.703 175.900 0.033 0.000 1.183 1075 Y CA -1.039 57.162 58.100 0.168 0.000 1.258 1075 Y CB -0.420 38.198 38.460 0.263 0.000 1.108 1075 Y HN -0.065 nan 8.280 nan 0.000 0.521 1076 N N 0.564 119.298 118.700 0.056 0.000 2.293 1076 N HA -0.220 4.517 4.740 -0.004 0.000 0.253 1076 N C -0.081 175.370 175.510 -0.098 0.000 1.248 1076 N CA 1.144 54.084 53.050 -0.184 0.000 0.845 1076 N CB 0.069 38.334 38.487 -0.369 0.000 1.073 1076 N HN 0.376 nan 8.380 nan 0.000 0.464 1077 Y N -2.693 117.624 120.300 0.028 0.000 4.779 1077 Y HA -0.229 4.320 4.550 -0.001 0.000 0.284 1077 Y C 1.233 177.139 175.900 0.009 0.000 0.973 1077 Y CA 1.124 59.232 58.100 0.013 0.000 1.792 1077 Y CB -1.893 36.571 38.460 0.007 0.000 1.120 1077 Y HN 0.576 nan 8.280 nan 0.000 0.450 1078 G N 0.080 108.953 108.800 0.121 0.000 2.572 1078 G HA2 0.448 4.406 3.960 -0.004 0.000 0.261 1078 G HA3 0.448 4.406 3.960 -0.004 0.000 0.261 1078 G C -0.339 174.553 174.900 -0.013 0.000 1.197 1078 G CA 0.346 45.488 45.100 0.069 0.000 0.870 1078 G HN 0.373 nan 8.290 nan 0.000 0.548 1079 S N -0.511 115.170 115.700 -0.031 0.000 2.779 1079 S HA 0.561 5.029 4.470 -0.004 0.000 0.293 1079 S C -0.984 173.559 174.600 -0.093 0.000 1.150 1079 S CA -0.664 57.500 58.200 -0.060 0.000 1.057 1079 S CB 0.360 63.551 63.200 -0.015 0.000 1.021 1079 S HN 0.396 nan 8.310 nan 0.000 0.485 1080 I N 5.806 126.284 120.570 -0.153 0.000 2.418 1080 I HA 0.418 4.585 4.170 -0.004 0.000 0.287 1080 I C -0.359 175.678 176.117 -0.135 0.000 1.008 1080 I CA -0.681 60.507 61.300 -0.187 0.000 1.104 1080 I CB 1.890 39.726 38.000 -0.273 0.000 1.264 1080 I HN 0.640 nan 8.210 nan 0.000 0.438 1081 N N 6.116 124.689 118.700 -0.211 0.000 2.405 1081 N HA 0.573 5.311 4.740 -0.004 0.000 0.299 1081 N C -1.357 173.975 175.510 -0.298 0.000 1.075 1081 N CA -0.467 52.522 53.050 -0.102 0.000 0.884 1081 N CB 1.533 39.994 38.487 -0.042 0.000 1.194 1081 N HN 0.296 nan 8.380 nan 0.000 0.491 1082 F N -0.043 119.919 119.950 0.020 0.000 2.551 1082 F HA 0.371 4.895 4.527 -0.006 0.000 0.316 1082 F C 0.070 175.870 175.800 0.001 0.000 1.089 1082 F CA -1.067 56.940 58.000 0.011 0.000 0.915 1082 F CB 1.911 40.919 39.000 0.015 0.000 1.186 1082 F HN 0.269 nan 8.300 nan 0.000 0.456 1083 N N 2.107 120.899 118.700 0.154 0.000 2.438 1083 N HA 0.558 5.296 4.740 -0.004 0.000 0.282 1083 N C -1.404 174.133 175.510 0.045 0.000 1.037 1083 N CA -0.400 52.700 53.050 0.085 0.000 0.942 1083 N CB 1.348 39.856 38.487 0.036 0.000 1.136 1083 N HN 0.339 nan 8.380 nan 0.000 0.481 1084 L N 1.846 123.075 121.223 0.011 0.000 2.325 1084 L HA 0.377 4.714 4.340 -0.004 0.000 0.281 1084 L C -0.185 176.591 176.870 -0.156 0.000 1.004 1084 L CA -0.522 54.234 54.840 -0.140 0.000 0.823 1084 L CB 1.336 43.325 42.059 -0.115 0.000 1.236 1084 L HN 0.382 nan 8.230 nan 0.000 0.415 1085 D N 2.898 123.124 120.400 -0.290 0.000 2.492 1085 D HA 0.368 5.005 4.640 -0.004 0.000 0.248 1085 D C -1.315 174.812 176.300 -0.289 0.000 1.101 1085 D CA -0.259 53.650 54.000 -0.152 0.000 0.840 1085 D CB 0.879 41.629 40.800 -0.083 0.000 1.209 1085 D HN 0.107 nan 8.370 nan 0.000 0.524 1086 F N 3.395 123.272 119.950 -0.122 0.000 2.415 1086 F HA 0.287 4.811 4.527 -0.005 0.000 0.348 1086 F C 1.121 176.879 175.800 -0.070 0.000 1.119 1086 F CA -0.919 56.989 58.000 -0.153 0.000 1.069 1086 F CB 1.035 39.887 39.000 -0.246 0.000 1.124 1086 F HN 0.283 nan 8.300 nan 0.000 0.472 1087 N N 0.933 119.692 118.700 0.099 0.000 2.538 1087 N HA 0.170 4.907 4.740 -0.004 0.000 0.292 1087 N C 0.269 175.862 175.510 0.139 0.000 1.262 1087 N CA -0.564 52.540 53.050 0.089 0.000 0.976 1087 N CB 0.446 38.957 38.487 0.040 0.000 1.161 1087 N HN 0.383 nan 8.380 nan 0.000 0.598 1088 E N -0.679 119.583 120.200 0.103 0.000 2.502 1088 E HA 0.069 4.417 4.350 -0.004 0.000 0.194 1088 E C 0.712 177.384 176.600 0.120 0.000 1.062 1088 E CA 0.162 56.628 56.400 0.108 0.000 0.867 1088 E CB -0.182 29.561 29.700 0.071 0.000 0.888 1088 E HN 0.443 nan 8.360 nan 0.000 0.510 1089 V N 0.207 120.199 119.914 0.130 0.000 3.506 1089 V HA -0.036 4.081 4.120 -0.004 0.000 0.263 1089 V C 0.788 176.989 176.094 0.179 0.000 1.203 1089 V CA -0.118 62.255 62.300 0.120 0.000 1.133 1089 V CB -0.671 31.201 31.823 0.082 0.000 0.802 1089 V HN 0.192 nan 8.190 nan 0.000 0.459 1090 Y N 4.620 124.986 120.300 0.110 0.000 2.712 1090 Y HA 0.103 4.650 4.550 -0.004 0.000 0.333 1090 Y C -1.410 174.592 175.900 0.170 0.000 1.225 1090 Y CA -1.655 56.551 58.100 0.175 0.000 1.499 1090 Y CB 0.907 39.525 38.460 0.263 0.000 1.288 1090 Y HN 0.092 nan 8.280 nan 0.000 0.575 1091 P HA 0.046 nan 4.420 nan 0.000 0.263 1091 P C 0.865 178.262 177.300 0.163 0.000 1.448 1091 P CA 0.267 63.082 63.100 -0.475 0.000 0.983 1091 P CB 0.228 31.532 31.700 -0.660 0.000 1.481 1092 I N 0.079 120.731 120.570 0.137 0.000 2.226 1092 I HA -0.071 4.096 4.170 -0.004 0.000 0.245 1092 I C 1.166 177.472 176.117 0.314 0.000 1.100 1092 I CA 1.197 62.614 61.300 0.194 0.000 1.374 1092 I CB -0.962 37.102 38.000 0.105 0.000 1.057 1092 I HN 0.135 nan 8.210 nan 0.000 0.413 1093 E N 1.155 121.470 120.200 0.192 0.000 2.221 1093 E HA 0.312 4.659 4.350 -0.004 0.000 0.268 1093 E C -2.256 174.210 176.600 -0.224 0.000 0.933 1093 E CA -2.035 54.356 56.400 -0.016 0.000 0.809 1093 E CB 2.333 32.021 29.700 -0.021 0.000 1.190 1093 E HN -0.018 nan 8.360 nan 0.000 0.406 1094 P HA 0.184 nan 4.420 nan 0.000 0.276 1094 P C -2.582 174.403 177.300 -0.524 0.000 1.261 1094 P CA -1.487 60.992 63.100 -1.035 0.000 0.800 1094 P CB -0.178 30.675 31.700 -1.410 0.000 1.066 1095 P HA 0.067 nan 4.420 nan 0.000 0.270 1095 P C -0.186 176.788 177.300 -0.542 0.000 1.223 1095 P CA -0.013 62.556 63.100 -0.885 0.000 0.785 1095 P CB 0.506 31.181 31.700 -1.708 0.000 0.923 1096 K N 1.070 121.226 120.400 -0.407 0.000 2.368 1096 K HA 0.271 4.589 4.320 -0.004 0.000 0.282 1096 K C -0.951 175.501 176.600 -0.248 0.000 1.035 1096 K CA -0.338 55.792 56.287 -0.260 0.000 0.973 1096 K CB 0.207 32.605 32.500 -0.170 0.000 0.957 1096 K HN 0.173 nan 8.250 nan 0.000 0.474 1097 V N 5.135 124.948 119.914 -0.168 0.000 2.487 1097 V HA 0.358 4.475 4.120 -0.004 0.000 0.298 1097 V C -0.808 175.293 176.094 0.013 0.000 1.028 1097 V CA -0.901 61.347 62.300 -0.087 0.000 0.860 1097 V CB 1.757 33.517 31.823 -0.104 0.000 0.991 1097 V HN 0.541 nan 8.190 nan 0.000 0.427 1098 V N 3.614 123.575 119.914 0.077 0.000 2.531 1098 V HA 0.328 4.445 4.120 -0.004 0.000 0.301 1098 V C -0.003 176.162 176.094 0.118 0.000 1.034 1098 V CA -0.663 61.684 62.300 0.078 0.000 0.865 1098 V CB 1.875 33.707 31.823 0.016 0.000 0.995 1098 V HN 1.011 nan 8.190 nan 0.000 0.424 1099 C N 5.940 125.275 119.300 0.057 0.000 2.629 1099 C HA 0.347 4.805 4.460 -0.004 0.000 0.410 1099 C C 1.571 176.435 174.990 -0.210 0.000 1.339 1099 C CA -0.211 58.637 59.018 -0.283 0.000 1.810 1099 C CB -0.943 26.635 27.740 -0.270 0.000 2.549 1099 C HN 0.913 nan 8.230 nan 0.000 0.589 1100 L N 4.785 125.847 121.223 -0.268 0.000 2.592 1100 L HA 0.214 4.551 4.340 -0.004 0.000 0.227 1100 L C 0.747 177.548 176.870 -0.115 0.000 1.127 1100 L CA 0.595 55.350 54.840 -0.140 0.000 0.884 1100 L CB -0.699 41.297 42.059 -0.106 0.000 1.065 1100 L HN 0.614 nan 8.230 nan 0.000 0.457 1101 K N 0.961 121.278 120.400 -0.138 0.000 2.316 1101 K HA 0.374 4.691 4.320 -0.004 0.000 0.251 1101 K C -0.491 176.109 176.600 0.000 0.000 0.934 1101 K CA -0.650 55.601 56.287 -0.059 0.000 0.802 1101 K CB 2.324 34.789 32.500 -0.058 0.000 1.171 1101 K HN -0.136 nan 8.250 nan 0.000 0.426 1102 K N 3.098 123.529 120.400 0.051 0.000 2.363 1102 K HA 0.192 4.510 4.320 -0.004 0.000 0.289 1102 K C 0.432 177.225 176.600 0.322 0.000 1.063 1102 K CA 0.049 56.413 56.287 0.128 0.000 0.967 1102 K CB -0.085 32.434 32.500 0.031 0.000 0.987 1102 K HN 0.557 nan 8.250 nan 0.000 0.473 1103 I N -0.535 120.255 120.570 0.367 0.000 2.785 1103 I HA 0.420 4.587 4.170 -0.004 0.000 0.302 1103 I C -0.767 175.609 176.117 0.430 0.000 1.069 1103 I CA -1.163 60.384 61.300 0.413 0.000 1.045 1103 I CB 1.432 39.608 38.000 0.294 0.000 1.236 1103 I HN 0.289 nan 8.210 nan 0.000 0.429 1104 F N 4.621 124.578 119.950 0.012 0.000 2.462 1104 F HA 0.469 4.993 4.527 -0.005 0.000 0.354 1104 F C -0.557 175.391 175.800 0.246 0.000 1.192 1104 F CA 0.236 58.140 58.000 -0.160 0.000 1.173 1104 F CB -0.393 38.231 39.000 -0.626 0.000 1.402 1104 F HN 0.619 nan 8.300 nan 0.000 0.595 1105 H N 6.252 125.289 119.070 -0.055 0.000 3.026 1105 H HA 0.301 4.854 4.556 -0.005 0.000 0.352 1105 H C -2.225 173.048 175.328 -0.093 0.000 1.090 1105 H CA -1.684 54.396 56.048 0.054 0.000 1.268 1105 H CB 2.324 32.093 29.762 0.011 0.000 1.816 1105 H HN 0.159 nan 8.280 nan 0.000 0.518 1106 P HA -0.070 nan 4.420 nan 0.000 0.223 1106 P C -0.154 177.175 177.300 0.049 0.000 1.151 1106 P CA 1.054 64.090 63.100 -0.107 0.000 0.787 1106 P CB 0.351 31.914 31.700 -0.228 0.000 0.788 1107 N N -0.754 118.118 118.700 0.285 0.000 2.235 1107 N HA 0.232 4.970 4.740 -0.004 0.000 0.209 1107 N C 0.112 175.649 175.510 0.046 0.000 1.122 1107 N CA -0.084 53.050 53.050 0.140 0.000 0.845 1107 N CB 0.278 38.839 38.487 0.122 0.000 1.004 1107 N HN 0.163 nan 8.380 nan 0.000 0.499 1108 I N 0.694 121.304 120.570 0.066 0.000 2.569 1108 I HA 0.191 4.359 4.170 -0.004 0.000 0.290 1108 I C -1.038 175.112 176.117 0.056 0.000 1.088 1108 I CA -1.185 60.127 61.300 0.019 0.000 1.047 1108 I CB 1.874 39.855 38.000 -0.032 0.000 1.237 1108 I HN 0.001 nan 8.210 nan 0.000 0.421 1109 D N 5.842 126.267 120.400 0.043 0.000 2.388 1109 D HA 0.259 4.897 4.640 -0.004 0.000 0.254 1109 D C 0.672 177.005 176.300 0.056 0.000 1.111 1109 D CA -0.583 53.446 54.000 0.048 0.000 0.993 1109 D CB 1.215 42.033 40.800 0.029 0.000 1.118 1109 D HN 0.452 nan 8.370 nan 0.000 0.502 1110 L N -0.619 120.637 121.223 0.054 0.000 2.549 1110 L HA -0.018 4.320 4.340 -0.004 0.000 0.229 1110 L C 1.786 178.661 176.870 0.010 0.000 1.158 1110 L CA 0.769 55.631 54.840 0.036 0.000 0.842 1110 L CB -0.348 41.717 42.059 0.009 0.000 0.952 1110 L HN 0.339 nan 8.230 nan 0.000 0.452 1111 K N -0.190 120.216 120.400 0.010 0.000 2.404 1111 K HA 0.191 4.509 4.320 -0.004 0.000 0.194 1111 K C 1.236 177.835 176.600 -0.001 0.000 1.023 1111 K CA 0.531 56.818 56.287 -0.000 0.000 1.094 1111 K CB 0.543 33.042 32.500 -0.001 0.000 0.841 1111 K HN 0.298 nan 8.250 nan 0.000 0.523 1112 G N 1.668 110.472 108.800 0.006 0.000 2.157 1112 G HA2 -0.221 3.736 3.960 -0.004 0.000 0.248 1112 G HA3 -0.221 3.736 3.960 -0.004 0.000 0.248 1112 G C -0.270 174.642 174.900 0.021 0.000 0.979 1112 G CA -0.402 44.699 45.100 0.001 0.000 0.650 1112 G HN 0.264 nan 8.290 nan 0.000 0.529 1113 N N 0.032 118.742 118.700 0.017 0.000 2.492 1113 N HA 0.374 5.111 4.740 -0.004 0.000 0.260 1113 N C 0.080 175.605 175.510 0.024 0.000 1.215 1113 N CA 0.376 53.435 53.050 0.015 0.000 0.923 1113 N CB 1.778 40.267 38.487 0.004 0.000 1.092 1113 N HN 0.154 nan 8.380 nan 0.000 0.448 1114 V N 1.390 121.317 119.914 0.021 0.000 2.495 1114 V HA 0.203 4.320 4.120 -0.004 0.000 0.298 1114 V C -0.005 176.081 176.094 -0.013 0.000 1.031 1114 V CA -0.913 61.394 62.300 0.011 0.000 0.871 1114 V CB 1.860 33.701 31.823 0.031 0.000 0.988 1114 V HN 0.738 nan 8.190 nan 0.000 0.432 1115 C N 7.643 126.934 119.300 -0.015 0.000 2.223 1115 C HA 0.818 5.275 4.460 -0.004 0.000 0.324 1115 C C -0.747 174.241 174.990 -0.004 0.000 1.196 1115 C CA -0.343 58.671 59.018 -0.007 0.000 1.628 1115 C CB -0.594 27.148 27.740 0.003 0.000 2.229 1115 C HN 0.763 nan 8.230 nan 0.000 0.486 1116 L N 7.965 129.189 121.223 0.001 0.000 2.505 1116 L HA 0.453 4.790 4.340 -0.004 0.000 0.266 1116 L C 0.950 177.840 176.870 0.033 0.000 0.954 1116 L CA 0.041 54.892 54.840 0.018 0.000 0.852 1116 L CB 1.293 43.347 42.059 -0.007 0.000 1.282 1116 L HN 0.786 nan 8.230 nan 0.000 0.403 1117 N N 4.796 123.523 118.700 0.046 0.000 2.149 1117 N HA -0.241 4.496 4.740 -0.004 0.000 0.188 1117 N C 1.477 177.032 175.510 0.075 0.000 1.019 1117 N CA 2.124 55.203 53.050 0.049 0.000 0.857 1117 N CB -0.406 38.104 38.487 0.039 0.000 0.997 1117 N HN 0.802 nan 8.380 nan 0.000 0.426 1118 I N 0.100 120.719 120.570 0.081 0.000 2.567 1118 I HA -0.104 4.064 4.170 -0.004 0.000 0.257 1118 I C 1.449 177.725 176.117 0.265 0.000 1.184 1118 I CA 0.789 62.177 61.300 0.147 0.000 1.451 1118 I CB 0.102 38.168 38.000 0.110 0.000 1.089 1118 I HN 0.089 nan 8.210 nan 0.000 0.441 1119 L N -0.293 121.010 121.223 0.133 0.000 2.585 1119 L HA 0.135 4.473 4.340 -0.004 0.000 0.226 1119 L C 1.817 178.704 176.870 0.028 0.000 1.113 1119 L CA 0.033 54.897 54.840 0.040 0.000 0.876 1119 L CB -0.116 41.909 42.059 -0.056 0.000 1.072 1119 L HN 0.149 nan 8.230 nan 0.000 0.468 1120 R N -0.298 120.255 120.500 0.088 0.000 2.400 1120 R HA 0.089 4.426 4.340 -0.004 0.000 0.112 1120 R C 1.674 178.041 176.300 0.111 0.000 1.488 1120 R CA -0.092 56.047 56.100 0.066 0.000 1.275 1120 R CB -0.335 29.985 30.300 0.033 0.000 1.084 1120 R HN -0.036 nan 8.270 nan 0.000 0.426 1121 E N 1.424 121.669 120.200 0.076 0.000 2.265 1121 E HA -0.182 4.165 4.350 -0.004 0.000 0.196 1121 E C 0.013 176.658 176.600 0.075 0.000 0.996 1121 E CA 1.456 57.896 56.400 0.067 0.000 0.832 1121 E CB -0.048 29.676 29.700 0.040 0.000 0.756 1121 E HN 0.334 nan 8.360 nan 0.000 0.491 1122 D N -0.286 120.168 120.400 0.089 0.000 2.395 1122 D HA 0.010 4.648 4.640 -0.004 0.000 0.213 1122 D C 0.072 176.423 176.300 0.085 0.000 1.110 1122 D CA -0.291 53.744 54.000 0.059 0.000 0.835 1122 D CB -0.238 40.579 40.800 0.028 0.000 0.965 1122 D HN 0.258 nan 8.370 nan 0.000 0.505 1123 W N 2.745 124.037 121.300 -0.014 0.000 2.170 1123 W HA 0.185 4.842 4.660 -0.005 0.000 0.342 1123 W C 0.080 176.590 176.519 -0.015 0.000 1.294 1123 W CA 0.544 57.884 57.345 -0.010 0.000 1.246 1123 W CB 0.907 30.367 29.460 -0.000 0.000 1.156 1123 W HN -0.097 nan 8.180 nan 0.000 0.572 1124 S N 4.455 119.417 115.700 -1.231 0.000 2.565 1124 S HA 0.401 4.869 4.470 -0.004 0.000 0.269 1124 S C -2.454 171.441 174.600 -1.176 0.000 1.153 1124 S CA -1.200 56.472 58.200 -0.880 0.000 0.835 1124 S CB 2.029 64.971 63.200 -0.430 0.000 1.122 1124 S HN 0.221 nan 8.310 nan 0.000 0.462 1125 P HA 0.177 nan 4.420 nan 0.000 0.234 1125 P C 1.101 178.184 177.300 -0.362 0.000 1.167 1125 P CA 1.032 63.909 63.100 -0.372 0.000 0.763 1125 P CB -0.137 31.461 31.700 -0.170 0.000 0.835 1126 A N -1.111 121.479 122.820 -0.383 0.000 2.119 1126 A HA 0.013 4.331 4.320 -0.004 0.000 0.216 1126 A C 1.066 178.467 177.584 -0.305 0.000 1.152 1126 A CA 0.603 52.474 52.037 -0.277 0.000 0.708 1126 A CB -0.814 18.054 19.000 -0.220 0.000 0.805 1126 A HN 0.142 nan 8.150 nan 0.000 0.460 1127 L N 0.210 121.123 121.223 -0.517 0.000 2.454 1127 L HA 0.455 4.793 4.340 -0.004 0.000 0.256 1127 L C -0.066 176.678 176.870 -0.209 0.000 1.136 1127 L CA -0.744 53.838 54.840 -0.430 0.000 0.804 1127 L CB 0.874 42.522 42.059 -0.686 0.000 1.181 1127 L HN 0.491 nan 8.230 nan 0.000 0.469 1128 D N -0.539 119.894 120.400 0.054 0.000 2.812 1128 D HA 0.161 4.798 4.640 -0.004 0.000 0.318 1128 D C 0.247 176.754 176.300 0.344 0.000 1.234 1128 D CA -0.775 53.379 54.000 0.257 0.000 0.989 1128 D CB 0.717 41.601 40.800 0.140 0.000 1.442 1128 D HN 0.233 nan 8.370 nan 0.000 0.537 1129 L N -0.041 121.379 121.223 0.329 0.000 2.079 1129 L HA -0.095 4.243 4.340 -0.004 0.000 0.210 1129 L C 2.316 179.286 176.870 0.167 0.000 1.081 1129 L CA 2.171 57.167 54.840 0.261 0.000 0.752 1129 L CB -0.916 41.252 42.059 0.182 0.000 0.896 1129 L HN 0.677 nan 8.230 nan 0.000 0.433 1130 Q N -1.130 118.744 119.800 0.124 0.000 2.096 1130 Q HA -0.202 4.135 4.340 -0.004 0.000 0.204 1130 Q C 2.095 178.141 176.000 0.077 0.000 0.982 1130 Q CA 2.147 57.999 55.803 0.081 0.000 0.850 1130 Q CB -0.037 28.735 28.738 0.056 0.000 0.901 1130 Q HN 0.648 nan 8.270 nan 0.000 0.422 1131 S N 0.577 116.332 115.700 0.091 0.000 2.359 1131 S HA -0.170 4.297 4.470 -0.004 0.000 0.224 1131 S C 1.868 176.528 174.600 0.099 0.000 1.035 1131 S CA 1.444 59.689 58.200 0.076 0.000 1.018 1131 S CB -0.359 62.887 63.200 0.076 0.000 0.876 1131 S HN 0.389 nan 8.310 nan 0.000 0.448 1132 I N 1.393 122.060 120.570 0.162 0.000 2.163 1132 I HA -0.212 3.956 4.170 -0.004 0.000 0.243 1132 I C 2.159 178.293 176.117 0.029 0.000 1.085 1132 I CA 1.367 62.735 61.300 0.114 0.000 1.347 1132 I CB -0.468 37.611 38.000 0.132 0.000 1.044 1132 I HN 0.235 nan 8.210 nan 0.000 0.408 1133 I N 0.249 120.844 120.570 0.042 0.000 2.226 1133 I HA -0.275 3.893 4.170 -0.004 0.000 0.245 1133 I C 2.541 178.676 176.117 0.029 0.000 1.100 1133 I CA 1.579 62.889 61.300 0.016 0.000 1.374 1133 I CB -0.619 37.407 38.000 0.043 0.000 1.057 1133 I HN 0.255 nan 8.210 nan 0.000 0.413 1134 T N 0.485 115.066 114.554 0.045 0.000 2.720 1134 T HA -0.145 4.203 4.350 -0.004 0.000 0.268 1134 T C 1.931 176.678 174.700 0.077 0.000 1.037 1134 T CA 1.498 63.632 62.100 0.058 0.000 1.144 1134 T CB -0.762 68.126 68.868 0.033 0.000 0.864 1134 T HN 0.598 nan 8.240 nan 0.000 0.444 1135 G N 1.347 110.172 108.800 0.042 0.000 2.418 1135 G HA2 -0.138 3.820 3.960 -0.004 0.000 0.217 1135 G HA3 -0.138 3.820 3.960 -0.004 0.000 0.217 1135 G C 1.495 176.428 174.900 0.054 0.000 1.158 1135 G CA 0.485 45.618 45.100 0.054 0.000 0.771 1135 G HN 0.442 nan 8.290 nan 0.000 0.545 1136 L N -0.331 120.861 121.223 -0.053 0.000 2.046 1136 L HA -0.039 4.298 4.340 -0.004 0.000 0.208 1136 L C 2.699 179.613 176.870 0.073 0.000 1.077 1136 L CA 0.551 55.288 54.840 -0.173 0.000 0.747 1136 L CB -0.468 41.335 42.059 -0.428 0.000 0.896 1136 L HN 0.242 nan 8.230 nan 0.000 0.432 1137 L N -0.331 120.985 121.223 0.155 0.000 2.012 1137 L HA -0.262 4.075 4.340 -0.004 0.000 0.210 1137 L C 2.359 179.404 176.870 0.292 0.000 1.073 1137 L CA 1.810 56.810 54.840 0.267 0.000 0.748 1137 L CB -0.845 41.325 42.059 0.185 0.000 0.891 1137 L HN 0.100 nan 8.230 nan 0.000 0.431 1138 F N -0.417 119.574 119.950 0.069 0.000 2.202 1138 F HA -0.227 4.298 4.527 -0.004 0.000 0.301 1138 F C 2.139 177.941 175.800 0.004 0.000 1.082 1138 F CA 1.461 59.487 58.000 0.044 0.000 1.313 1138 F CB -0.304 38.705 39.000 0.014 0.000 1.024 1138 F HN 0.090 nan 8.300 nan 0.000 0.495 1139 L N -1.114 120.044 121.223 -0.108 0.000 2.051 1139 L HA -0.293 4.044 4.340 -0.004 0.000 0.214 1139 L C 2.248 178.888 176.870 -0.385 0.000 1.076 1139 L CA 1.723 56.328 54.840 -0.392 0.000 0.758 1139 L CB -0.794 40.758 42.059 -0.843 0.000 0.890 1139 L HN 0.138 nan 8.230 nan 0.000 0.433 1140 F N -1.324 118.653 119.950 0.046 0.000 2.473 1140 F HA -0.000 4.526 4.527 -0.002 0.000 0.294 1140 F C 2.158 178.041 175.800 0.138 0.000 1.103 1140 F CA 0.269 58.352 58.000 0.139 0.000 1.442 1140 F CB -0.229 38.822 39.000 0.085 0.000 1.097 1140 F HN -0.098 nan 8.300 nan 0.000 0.547 1141 L N -0.553 120.738 121.223 0.113 0.000 2.156 1141 L HA -0.035 4.302 4.340 -0.004 0.000 0.208 1141 L C 0.429 177.209 176.870 -0.150 0.000 1.095 1141 L CA 1.272 56.109 54.840 -0.006 0.000 0.770 1141 L CB -0.130 41.913 42.059 -0.026 0.000 0.914 1141 L HN 0.049 nan 8.230 nan 0.000 0.439 1142 E N -0.438 119.544 120.200 -0.364 0.000 3.284 1142 E HA 0.249 4.596 4.350 -0.004 0.000 0.277 1142 E C -2.414 174.017 176.600 -0.281 0.000 1.218 1142 E CA -1.415 54.744 56.400 -0.401 0.000 0.925 1142 E CB 1.324 30.532 29.700 -0.820 0.000 1.409 1142 E HN 0.004 nan 8.360 nan 0.000 0.388 1143 P HA 0.016 nan 4.420 nan 0.000 0.266 1143 P C -0.215 176.989 177.300 -0.160 0.000 1.195 1143 P CA 0.018 63.029 63.100 -0.148 0.000 0.768 1143 P CB 0.601 32.148 31.700 -0.255 0.000 0.838 1144 N N 3.074 121.698 118.700 -0.127 0.000 2.392 1144 N HA 0.275 5.012 4.740 -0.004 0.000 0.283 1144 N C -2.136 173.298 175.510 -0.126 0.000 1.003 1144 N CA -2.440 50.553 53.050 -0.095 0.000 0.892 1144 N CB 1.424 39.897 38.487 -0.024 0.000 1.193 1144 N HN 0.090 nan 8.380 nan 0.000 0.487 1145 P HA 0.153 nan 4.420 nan 0.000 0.241 1145 P C 0.319 177.565 177.300 -0.091 0.000 1.191 1145 P CA 0.697 63.707 63.100 -0.150 0.000 0.771 1145 P CB 0.517 32.124 31.700 -0.154 0.000 0.929 1146 N N 0.098 118.762 118.700 -0.060 0.000 2.135 1146 N HA -0.064 4.673 4.740 -0.004 0.000 0.186 1146 N C 0.947 176.441 175.510 -0.027 0.000 1.027 1146 N CA 1.424 54.452 53.050 -0.036 0.000 0.849 1146 N CB -0.235 38.240 38.487 -0.020 0.000 1.002 1146 N HN 0.152 nan 8.380 nan 0.000 0.425 1147 D N 1.240 121.627 120.400 -0.021 0.000 2.749 1147 D HA 0.259 4.896 4.640 -0.004 0.000 0.338 1147 D C -2.700 173.591 176.300 -0.015 0.000 1.236 1147 D CA -1.334 52.657 54.000 -0.014 0.000 0.845 1147 D CB -0.052 40.745 40.800 -0.004 0.000 1.080 1147 D HN 0.039 nan 8.370 nan 0.000 0.497 1148 P HA 0.176 nan 4.420 nan 0.000 0.266 1148 P C 0.971 178.263 177.300 -0.013 0.000 1.195 1148 P CA -0.306 62.775 63.100 -0.032 0.000 0.768 1148 P CB 1.358 33.028 31.700 -0.050 0.000 0.838 1149 L N 0.819 122.040 121.223 -0.003 0.000 2.416 1149 L HA 0.109 4.446 4.340 -0.004 0.000 0.216 1149 L C 0.921 177.797 176.870 0.010 0.000 1.098 1149 L CA 0.690 55.535 54.840 0.008 0.000 0.840 1149 L CB -0.126 41.944 42.059 0.018 0.000 0.981 1149 L HN 0.444 nan 8.230 nan 0.000 0.462 1150 N N 0.488 119.183 118.700 -0.008 0.000 2.626 1150 N HA 0.120 4.858 4.740 -0.004 0.000 0.249 1150 N C 0.421 175.892 175.510 -0.064 0.000 1.021 1150 N CA -0.047 52.990 53.050 -0.022 0.000 0.886 1150 N CB 1.504 39.964 38.487 -0.045 0.000 1.149 1150 N HN -0.090 nan 8.380 nan 0.000 0.517 1151 K N 1.126 121.514 120.400 -0.021 0.000 2.097 1151 K HA -0.041 4.276 4.320 -0.004 0.000 0.205 1151 K C 0.759 177.349 176.600 -0.018 0.000 1.050 1151 K CA 1.190 57.464 56.287 -0.022 0.000 0.938 1151 K CB 0.330 32.832 32.500 0.004 0.000 0.718 1151 K HN 0.451 nan 8.250 nan 0.000 0.442 1152 D N 0.317 120.732 120.400 0.025 0.000 2.149 1152 D HA -0.163 4.474 4.640 -0.004 0.000 0.198 1152 D C 1.742 178.070 176.300 0.046 0.000 0.990 1152 D CA 1.443 55.514 54.000 0.118 0.000 0.839 1152 D CB -0.106 40.869 40.800 0.291 0.000 0.948 1152 D HN 0.254 nan 8.370 nan 0.000 0.460 1153 A N 1.011 123.595 122.820 -0.392 0.000 1.874 1153 A HA 0.108 4.426 4.320 -0.004 0.000 0.214 1153 A C 2.333 179.759 177.584 -0.263 0.000 1.189 1153 A CA 1.773 53.395 52.037 -0.692 0.000 0.615 1153 A CB -0.690 17.689 19.000 -1.034 0.000 0.830 1153 A HN 0.208 nan 8.150 nan 0.000 0.443 1154 A N 0.024 122.701 122.820 -0.237 0.000 1.908 1154 A HA -0.228 4.090 4.320 -0.004 0.000 0.218 1154 A C 2.133 179.625 177.584 -0.153 0.000 1.181 1154 A CA 2.172 54.081 52.037 -0.213 0.000 0.627 1154 A CB -0.535 18.381 19.000 -0.140 0.000 0.818 1154 A HN 0.547 nan 8.150 nan 0.000 0.445 1155 K N -0.923 119.436 120.400 -0.069 0.000 2.009 1155 K HA -0.165 4.152 4.320 -0.004 0.000 0.210 1155 K C 1.797 178.396 176.600 -0.001 0.000 1.049 1155 K CA 1.712 57.988 56.287 -0.018 0.000 0.929 1155 K CB -0.304 32.213 32.500 0.028 0.000 0.714 1155 K HN 0.326 nan 8.250 nan 0.000 0.440 1156 L N 0.851 122.118 121.223 0.075 0.000 2.093 1156 L HA -0.149 4.188 4.340 -0.004 0.000 0.208 1156 L C 2.210 179.091 176.870 0.018 0.000 1.085 1156 L CA 0.900 55.825 54.840 0.142 0.000 0.755 1156 L CB -0.587 41.700 42.059 0.380 0.000 0.904 1156 L HN 0.244 nan 8.230 nan 0.000 0.435 1157 L N -1.038 120.029 121.223 -0.259 0.000 2.046 1157 L HA -0.233 4.105 4.340 -0.004 0.000 0.208 1157 L C 2.398 179.098 176.870 -0.283 0.000 1.077 1157 L CA 1.755 56.219 54.840 -0.627 0.000 0.747 1157 L CB -0.693 40.761 42.059 -1.008 0.000 0.896 1157 L HN 0.298 nan 8.230 nan 0.000 0.432 1158 C N -0.602 118.586 119.300 -0.187 0.000 2.446 1158 C HA -0.070 4.388 4.460 -0.004 0.000 0.279 1158 C C 2.663 177.620 174.990 -0.054 0.000 1.366 1158 C CA 0.460 59.415 59.018 -0.105 0.000 1.763 1158 C CB -0.850 26.840 27.740 -0.082 0.000 1.929 1158 C HN 0.587 nan 8.230 nan 0.000 0.509 1159 E N 0.918 121.097 120.200 -0.035 0.000 2.077 1159 E HA 0.021 4.369 4.350 -0.004 0.000 0.193 1159 E C 0.887 177.492 176.600 0.009 0.000 0.989 1159 E CA 1.496 57.895 56.400 -0.002 0.000 0.800 1159 E CB -0.003 29.709 29.700 0.021 0.000 0.746 1159 E HN 0.652 nan 8.360 nan 0.000 0.452 1160 G N -0.499 108.311 108.800 0.017 0.000 2.402 1160 G HA2 0.058 4.016 3.960 -0.004 0.000 0.301 1160 G HA3 0.058 4.016 3.960 -0.004 0.000 0.301 1160 G C -0.349 174.604 174.900 0.088 0.000 1.615 1160 G CA -0.272 44.853 45.100 0.042 0.000 0.889 1160 G HN 0.013 nan 8.290 nan 0.000 0.647 1161 E N 0.493 120.767 120.200 0.124 0.000 2.106 1161 E HA -0.052 4.296 4.350 -0.004 0.000 0.192 1161 E C 2.871 179.625 176.600 0.256 0.000 0.984 1161 E CA 1.951 58.501 56.400 0.250 0.000 0.806 1161 E CB 0.018 29.866 29.700 0.247 0.000 0.750 1161 E HN 0.656 nan 8.360 nan 0.000 0.458 1162 K N 1.084 121.572 120.400 0.147 0.000 2.025 1162 K HA -0.121 4.196 4.320 -0.004 0.000 0.207 1162 K C 2.138 178.788 176.600 0.082 0.000 1.049 1162 K CA 1.823 58.173 56.287 0.106 0.000 0.933 1162 K CB -1.572 30.965 32.500 0.062 0.000 0.714 1162 K HN 0.324 nan 8.250 nan 0.000 0.438 1163 E N 0.066 120.311 120.200 0.075 0.000 2.047 1163 E HA -0.065 4.283 4.350 -0.004 0.000 0.191 1163 E C 1.902 178.530 176.600 0.046 0.000 0.987 1163 E CA 1.371 57.799 56.400 0.046 0.000 0.799 1163 E CB -0.791 28.939 29.700 0.050 0.000 0.752 1163 E HN 0.654 nan 8.360 nan 0.000 0.449 1164 F N 1.536 121.438 119.950 -0.079 0.000 2.126 1164 F HA 0.021 4.546 4.527 -0.003 0.000 0.299 1164 F C 2.659 178.338 175.800 -0.200 0.000 1.096 1164 F CA 1.598 59.498 58.000 -0.166 0.000 1.255 1164 F CB -0.583 38.210 39.000 -0.345 0.000 0.997 1164 F HN 0.270 nan 8.300 nan 0.000 0.479 1165 A N 0.159 122.918 122.820 -0.101 0.000 1.883 1165 A HA -0.242 4.075 4.320 -0.004 0.000 0.217 1165 A C 2.158 179.641 177.584 -0.168 0.000 1.186 1165 A CA 2.024 54.036 52.037 -0.041 0.000 0.624 1165 A CB -0.980 18.147 19.000 0.211 0.000 0.822 1165 A HN 0.564 nan 8.150 nan 0.000 0.444 1166 E N -0.357 119.770 120.200 -0.122 0.000 2.077 1166 E HA -0.116 4.231 4.350 -0.004 0.000 0.193 1166 E C 2.347 178.806 176.600 -0.235 0.000 0.989 1166 E CA 0.890 57.208 56.400 -0.137 0.000 0.800 1166 E CB -0.318 29.327 29.700 -0.092 0.000 0.746 1166 E HN 0.629 nan 8.360 nan 0.000 0.452 1167 A N 1.050 123.679 122.820 -0.318 0.000 1.883 1167 A HA -0.173 4.145 4.320 -0.004 0.000 0.217 1167 A C 2.531 179.777 177.584 -0.564 0.000 1.186 1167 A CA 1.417 53.158 52.037 -0.493 0.000 0.624 1167 A CB -0.770 17.904 19.000 -0.544 0.000 0.822 1167 A HN 0.125 nan 8.150 nan 0.000 0.444 1168 V N 0.193 119.757 119.914 -0.584 0.000 2.343 1168 V HA -0.252 3.865 4.120 -0.004 0.000 0.247 1168 V C 2.670 178.587 176.094 -0.294 0.000 1.051 1168 V CA 2.395 64.392 62.300 -0.505 0.000 1.036 1168 V CB -0.893 30.457 31.823 -0.789 0.000 0.654 1168 V HN 0.729 nan 8.190 nan 0.000 0.451 1169 R N 0.559 120.917 120.500 -0.236 0.000 2.083 1169 R HA -0.187 4.151 4.340 -0.004 0.000 0.237 1169 R C 2.090 178.317 176.300 -0.122 0.000 1.137 1169 R CA 2.079 58.100 56.100 -0.131 0.000 0.951 1169 R CB -0.863 29.379 30.300 -0.095 0.000 0.851 1169 R HN 0.416 nan 8.270 nan 0.000 0.434 1170 L N 0.652 121.776 121.223 -0.165 0.000 1.994 1170 L HA -0.139 4.199 4.340 -0.004 0.000 0.208 1170 L C 2.228 179.024 176.870 -0.123 0.000 1.071 1170 L CA 2.762 57.517 54.840 -0.142 0.000 0.745 1170 L CB -1.190 40.762 42.059 -0.179 0.000 0.892 1170 L HN 0.581 nan 8.230 nan 0.000 0.431 1171 T N -3.270 111.163 114.554 -0.201 0.000 2.788 1171 T HA -0.242 4.106 4.350 -0.004 0.000 0.268 1171 T C 1.943 176.643 174.700 0.001 0.000 1.044 1171 T CA 1.695 63.718 62.100 -0.129 0.000 1.139 1171 T CB -0.633 67.990 68.868 -0.408 0.000 0.867 1171 T HN 0.366 nan 8.240 nan 0.000 0.454 1172 M N 1.369 120.959 119.600 -0.017 0.000 2.346 1172 M HA -0.016 4.462 4.480 -0.004 0.000 0.263 1172 M C 1.666 177.989 176.300 0.038 0.000 1.064 1172 M CA 1.089 56.417 55.300 0.046 0.000 1.083 1172 M CB -0.276 32.351 32.600 0.045 0.000 1.399 1172 M HN 0.220 nan 8.290 nan 0.000 0.435 1173 S N -0.632 115.074 115.700 0.011 0.000 2.597 1173 S HA 0.281 4.748 4.470 -0.004 0.000 0.224 1173 S C 1.028 175.641 174.600 0.022 0.000 0.955 1173 S CA 0.511 58.717 58.200 0.010 0.000 0.933 1173 S CB 0.234 63.428 63.200 -0.010 0.000 0.788 1173 S HN 0.727 nan 8.310 nan 0.000 0.488 1174 G N 1.249 110.078 108.800 0.048 0.000 2.141 1174 G HA2 -0.173 3.784 3.960 -0.004 0.000 0.242 1174 G HA3 -0.173 3.784 3.960 -0.004 0.000 0.242 1174 G C 0.383 175.321 174.900 0.064 0.000 0.982 1174 G CA -0.291 44.847 45.100 0.064 0.000 0.662 1174 G HN 0.776 nan 8.290 nan 0.000 0.527 1175 G N -0.462 108.366 108.800 0.047 0.000 2.653 1175 G HA2 0.551 4.509 3.960 -0.004 0.000 0.265 1175 G HA3 0.551 4.509 3.960 -0.004 0.000 0.265 1175 G C 0.147 175.107 174.900 0.099 0.000 1.237 1175 G CA 0.694 45.812 45.100 0.030 0.000 0.946 1175 G HN 0.884 nan 8.290 nan 0.000 0.522 1176 S N -1.094 114.643 115.700 0.062 0.000 2.532 1176 S HA 0.641 5.108 4.470 -0.004 0.000 0.301 1176 S C -0.565 174.060 174.600 0.042 0.000 1.083 1176 S CA -0.339 57.928 58.200 0.112 0.000 1.025 1176 S CB 1.465 64.702 63.200 0.062 0.000 1.056 1176 S HN 0.421 nan 8.310 nan 0.000 0.494 1177 I N 2.181 122.822 120.570 0.119 0.000 2.512 1177 I HA 0.295 4.462 4.170 -0.004 0.000 0.287 1177 I C -0.566 175.583 176.117 0.055 0.000 1.069 1177 I CA -0.293 61.000 61.300 -0.013 0.000 1.056 1177 I CB 1.623 39.475 38.000 -0.246 0.000 1.229 1177 I HN 0.631 nan 8.210 nan 0.000 0.429 1178 E N 7.136 127.277 120.200 -0.098 0.000 2.389 1178 E HA -0.249 4.098 4.350 -0.004 0.000 0.243 1178 E C -0.079 176.456 176.600 -0.108 0.000 1.154 1178 E CA 0.727 57.030 56.400 -0.162 0.000 0.723 1178 E CB -1.344 28.373 29.700 0.028 0.000 1.261 1178 E HN 0.846 nan 8.360 nan 0.000 0.390 1179 H N -4.540 114.561 119.070 0.052 0.000 3.080 1179 H HA -0.184 4.370 4.556 -0.004 0.000 0.254 1179 H C 0.097 175.431 175.328 0.010 0.000 1.179 1179 H CA 1.175 57.239 56.048 0.027 0.000 1.144 1179 H CB -1.990 27.784 29.762 0.020 0.000 1.261 1179 H HN 0.134 nan 8.280 nan 0.000 0.333 1180 V N 1.224 121.194 119.914 0.092 0.000 2.398 1180 V HA 0.250 4.367 4.120 -0.004 0.000 0.286 1180 V C 0.706 176.717 176.094 -0.138 0.000 1.026 1180 V CA -0.848 61.422 62.300 -0.050 0.000 0.868 1180 V CB 2.114 33.882 31.823 -0.091 0.000 0.982 1180 V HN 0.147 nan 8.190 nan 0.000 0.443 1181 K N 4.952 125.241 120.400 -0.186 0.000 2.276 1181 K HA 0.397 4.715 4.320 -0.004 0.000 0.285 1181 K C -1.253 175.186 176.600 -0.268 0.000 1.062 1181 K CA 0.020 56.233 56.287 -0.123 0.000 0.918 1181 K CB 0.372 32.841 32.500 -0.052 0.000 1.055 1181 K HN 0.495 nan 8.250 nan 0.000 0.477 1182 Y N 1.768 122.090 120.300 0.036 0.000 2.403 1182 Y HA 0.255 4.803 4.550 -0.003 0.000 0.323 1182 Y C 0.365 176.286 175.900 0.035 0.000 1.226 1182 Y CA -0.520 57.612 58.100 0.054 0.000 1.235 1182 Y CB 1.086 39.592 38.460 0.076 0.000 1.248 1182 Y HN 0.615 nan 8.280 nan 0.000 0.489 1183 D N 0.817 121.330 120.400 0.189 0.000 2.339 1183 D HA -0.020 4.618 4.640 -0.004 0.000 0.245 1183 D C -0.274 176.086 176.300 0.101 0.000 1.115 1183 D CA -0.152 53.910 54.000 0.103 0.000 0.917 1183 D CB 0.584 41.426 40.800 0.071 0.000 1.192 1183 D HN 0.406 nan 8.370 nan 0.000 0.428 1184 N N 1.747 120.483 118.700 0.061 0.000 2.442 1184 N HA 0.071 4.809 4.740 -0.004 0.000 0.265 1184 N C 0.298 175.833 175.510 0.042 0.000 1.138 1184 N CA -0.038 53.041 53.050 0.048 0.000 0.956 1184 N CB 0.406 38.910 38.487 0.029 0.000 1.067 1184 N HN 0.458 nan 8.380 nan 0.000 0.474 1185 I N 0.741 121.341 120.570 0.049 0.000 4.102 1185 I HA 0.183 4.350 4.170 -0.004 0.000 0.325 1185 I C 0.074 176.215 176.117 0.040 0.000 1.471 1185 I CA -0.342 60.981 61.300 0.038 0.000 1.133 1185 I CB 0.436 38.462 38.000 0.044 0.000 1.184 1185 I HN 0.073 nan 8.210 nan 0.000 0.451 1186 V N 0.413 120.351 119.914 0.041 0.000 3.608 1186 V HA 0.155 4.273 4.120 -0.004 0.000 0.269 1186 V C 1.157 177.269 176.094 0.030 0.000 1.245 1186 V CA 0.417 62.744 62.300 0.045 0.000 1.138 1186 V CB -0.439 31.407 31.823 0.039 0.000 0.841 1186 V HN 0.381 nan 8.190 nan 0.000 0.451 1187 S N 1.508 117.220 115.700 0.020 0.000 2.565 1187 S HA 0.393 4.861 4.470 -0.004 0.000 0.276 1187 S C -1.629 172.980 174.600 0.016 0.000 1.326 1187 S CA -0.668 57.540 58.200 0.013 0.000 1.045 1187 S CB 0.790 63.995 63.200 0.009 0.000 0.918 1187 S HN 0.307 nan 8.310 nan 0.000 0.505 1188 P HA 0.000 nan 4.420 nan 0.000 0.216 1188 P CA 0.000 63.111 63.100 0.018 0.000 0.800 1188 P CB 0.000 31.709 31.700 0.015 0.000 0.726