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 1awt_1_C DATA FIRST_RESID 1002 DATA SEQUENCE VNPTVFFDIA VDGEPLGRVS FELFADKVPK TAENFRALST GEKGFGYKGS DATA SEQUENCE CFHRIIPGFX CQGGDFTRHN GTGGKSIYGE KFEDENFILK HTGPGILSXA DATA SEQUENCE NAGPNTNGSQ FFICTAKTEW LDGKHVVFGK VKEGXNIVEA XERFGSRNGK DATA SEQUENCE TSKKITIADC GQLE 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1002 V C 0.000 176.120 176.094 0.044 0.000 1.182 1002 V CA 0.000 62.319 62.300 0.032 0.000 1.235 1002 V CB 0.000 31.840 31.823 0.029 0.000 1.184 1003 N N 2.551 121.287 118.700 0.059 0.000 2.414 1003 N HA 0.365 5.105 4.740 -0.001 0.000 0.268 1003 N C -2.589 172.956 175.510 0.057 0.000 1.286 1003 N CA -0.707 52.391 53.050 0.080 0.000 0.896 1003 N CB 0.350 38.915 38.487 0.129 0.000 1.093 1003 N HN 0.611 nan 8.380 nan 0.000 0.480 1004 P HA 0.009 nan 4.420 nan 0.000 0.264 1004 P C -0.703 176.622 177.300 0.041 0.000 1.183 1004 P CA 0.377 63.504 63.100 0.045 0.000 0.763 1004 P CB 0.526 32.254 31.700 0.048 0.000 0.807 1005 T N 2.604 117.192 114.554 0.058 0.000 2.815 1005 T HA 0.474 4.823 4.350 -0.001 0.000 0.289 1005 T C -0.038 174.740 174.700 0.129 0.000 1.000 1005 T CA -0.466 61.679 62.100 0.075 0.000 0.958 1005 T CB 0.501 69.407 68.868 0.063 0.000 0.944 1005 T HN 0.225 nan 8.240 nan 0.000 0.442 1006 V N 1.344 121.356 119.914 0.163 0.000 3.166 1006 V HA 1.034 5.154 4.120 -0.001 0.000 0.317 1006 V C -0.960 175.303 176.094 0.282 0.000 1.136 1006 V CA -1.359 61.052 62.300 0.185 0.000 1.035 1006 V CB 1.713 33.627 31.823 0.151 0.000 1.110 1006 V HN 0.796 nan 8.190 nan 0.000 0.450 1007 F N -1.084 118.936 119.950 0.117 0.000 2.686 1007 F HA 0.906 5.433 4.527 -0.001 0.000 0.311 1007 F C -2.040 173.931 175.800 0.286 0.000 1.128 1007 F CA -1.386 56.641 58.000 0.046 0.000 0.946 1007 F CB 1.642 40.646 39.000 0.006 0.000 1.336 1007 F HN 0.442 nan 8.300 nan 0.000 0.457 1008 F N 1.199 121.388 119.950 0.399 0.000 2.507 1008 F HA 0.398 4.925 4.527 -0.001 0.000 0.325 1008 F C -0.537 175.472 175.800 0.348 0.000 1.116 1008 F CA -1.508 56.687 58.000 0.326 0.000 0.930 1008 F CB 1.756 40.998 39.000 0.405 0.000 1.146 1008 F HN 0.466 nan 8.300 nan 0.000 0.447 1009 D N 4.225 124.930 120.400 0.508 0.000 2.396 1009 D HA 0.264 4.904 4.640 -0.001 0.000 0.225 1009 D C -0.036 176.413 176.300 0.248 0.000 1.121 1009 D CA -0.080 54.123 54.000 0.339 0.000 0.853 1009 D CB 1.303 42.286 40.800 0.305 0.000 1.043 1009 D HN 0.107 nan 8.370 nan 0.000 0.500 1010 I N 1.908 122.603 120.570 0.207 0.000 2.395 1010 I HA 0.337 4.506 4.170 -0.001 0.000 0.289 1010 I C 0.611 176.802 176.117 0.124 0.000 1.023 1010 I CA -0.762 60.636 61.300 0.163 0.000 1.350 1010 I CB 0.671 38.738 38.000 0.112 0.000 1.409 1010 I HN 0.218 nan 8.210 nan 0.000 0.507 1011 A N 6.849 129.741 122.820 0.121 0.000 2.343 1011 A HA 0.668 4.987 4.320 -0.001 0.000 0.308 1011 A C -0.740 176.902 177.584 0.097 0.000 1.092 1011 A CA -0.522 51.574 52.037 0.097 0.000 0.751 1011 A CB 1.354 20.402 19.000 0.081 0.000 1.203 1011 A HN 0.398 nan 8.150 nan 0.000 0.452 1012 V N 3.241 123.207 119.914 0.087 0.000 2.348 1012 V HA 0.292 4.411 4.120 -0.001 0.000 0.270 1012 V C -0.024 176.068 176.094 -0.003 0.000 1.037 1012 V CA -0.096 62.239 62.300 0.058 0.000 0.872 1012 V CB 0.582 32.439 31.823 0.056 0.000 1.002 1012 V HN 1.007 nan 8.190 nan 0.000 0.464 1013 D N 4.548 124.945 120.400 -0.004 0.000 2.911 1013 D HA -0.218 4.422 4.640 -0.001 0.000 0.227 1013 D C 1.320 177.619 176.300 -0.001 0.000 1.164 1013 D CA 1.858 55.848 54.000 -0.016 0.000 0.782 1013 D CB -1.096 39.672 40.800 -0.054 0.000 1.094 1013 D HN 1.282 nan 8.370 nan 0.000 0.425 1014 G N -0.039 108.771 108.800 0.017 0.000 2.254 1014 G HA2 -0.323 3.636 3.960 -0.001 0.000 0.225 1014 G HA3 -0.323 3.636 3.960 -0.001 0.000 0.225 1014 G C 0.102 175.018 174.900 0.026 0.000 1.003 1014 G CA 0.248 45.361 45.100 0.022 0.000 0.622 1014 G HN 0.495 nan 8.290 nan 0.000 0.507 1015 E N 2.366 122.579 120.200 0.023 0.000 2.166 1015 E HA 0.374 4.724 4.350 -0.001 0.000 0.279 1015 E C -2.258 174.371 176.600 0.048 0.000 1.095 1015 E CA -1.885 54.531 56.400 0.028 0.000 0.888 1015 E CB 0.637 30.348 29.700 0.017 0.000 1.041 1015 E HN 0.111 nan 8.360 nan 0.000 0.414 1016 P HA -0.070 nan 4.420 nan 0.000 0.258 1016 P C 0.417 177.752 177.300 0.060 0.000 1.563 1016 P CA 0.020 63.155 63.100 0.060 0.000 1.241 1016 P CB 0.129 31.860 31.700 0.051 0.000 1.811 1017 L N 2.550 123.818 121.223 0.075 0.000 1.971 1017 L HA 0.023 4.362 4.340 -0.001 0.000 0.215 1017 L C 1.025 177.926 176.870 0.051 0.000 1.072 1017 L CA 2.632 57.518 54.840 0.077 0.000 0.758 1017 L CB -0.857 41.267 42.059 0.108 0.000 0.889 1017 L HN 0.452 nan 8.230 nan 0.000 0.433 1018 G N -2.170 106.660 108.800 0.051 0.000 2.328 1018 G HA2 0.325 4.285 3.960 -0.001 0.000 0.295 1018 G HA3 0.325 4.285 3.960 -0.001 0.000 0.295 1018 G C -1.623 173.304 174.900 0.045 0.000 1.413 1018 G CA -0.549 44.568 45.100 0.028 0.000 0.817 1018 G HN 0.274 nan 8.290 nan 0.000 0.546 1019 R N -0.983 119.525 120.500 0.013 0.000 2.598 1019 R HA 0.749 5.088 4.340 -0.001 0.000 0.279 1019 R C -1.386 174.894 176.300 -0.033 0.000 0.984 1019 R CA -0.711 55.408 56.100 0.032 0.000 0.999 1019 R CB 1.935 32.209 30.300 -0.045 0.000 1.114 1019 R HN 0.814 nan 8.270 nan 0.000 0.493 1020 V N 4.263 124.156 119.914 -0.035 0.000 2.488 1020 V HA 0.353 4.473 4.120 -0.001 0.000 0.293 1020 V C -0.830 174.958 176.094 -0.511 0.000 1.027 1020 V CA -0.309 61.832 62.300 -0.266 0.000 0.862 1020 V CB 1.652 33.305 31.823 -0.283 0.000 1.008 1020 V HN 0.983 nan 8.190 nan 0.000 0.428 1021 S N 6.509 121.933 115.700 -0.460 0.000 2.672 1021 S HA 0.861 5.330 4.470 -0.001 0.000 0.276 1021 S C -0.811 173.390 174.600 -0.666 0.000 1.207 1021 S CA -0.435 57.523 58.200 -0.403 0.000 1.002 1021 S CB 1.488 64.609 63.200 -0.133 0.000 0.998 1021 S HN 0.582 nan 8.310 nan 0.000 0.542 1022 F N -0.347 119.510 119.950 -0.155 0.000 2.613 1022 F HA 0.548 5.074 4.527 -0.001 0.000 0.314 1022 F C 0.156 175.816 175.800 -0.233 0.000 1.075 1022 F CA -0.876 56.965 58.000 -0.264 0.000 0.945 1022 F CB 1.895 40.638 39.000 -0.428 0.000 1.310 1022 F HN 0.708 nan 8.300 nan 0.000 0.467 1023 E N 2.518 122.657 120.200 -0.102 0.000 2.151 1023 E HA 0.557 4.907 4.350 -0.001 0.000 0.275 1023 E C -1.656 174.676 176.600 -0.446 0.000 0.936 1023 E CA -0.523 55.781 56.400 -0.159 0.000 0.777 1023 E CB 1.182 30.845 29.700 -0.061 0.000 1.108 1023 E HN 0.585 nan 8.360 nan 0.000 0.401 1024 L N 4.471 125.521 121.223 -0.288 0.000 2.295 1024 L HA 0.370 4.710 4.340 -0.001 0.000 0.285 1024 L C -0.511 176.270 176.870 -0.148 0.000 1.035 1024 L CA -0.955 53.678 54.840 -0.346 0.000 0.806 1024 L CB 0.746 42.756 42.059 -0.082 0.000 1.214 1024 L HN 0.601 nan 8.230 nan 0.000 0.426 1025 F N 2.013 121.959 119.950 -0.007 0.000 2.640 1025 F HA 0.222 4.749 4.527 -0.001 0.000 0.354 1025 F C 1.361 177.180 175.800 0.032 0.000 1.213 1025 F CA -0.894 57.107 58.000 0.001 0.000 1.314 1025 F CB -0.418 38.571 39.000 -0.019 0.000 1.679 1025 F HN 0.559 nan 8.300 nan 0.000 0.622 1026 A N 0.193 123.114 122.820 0.169 0.000 2.255 1026 A HA -0.078 4.242 4.320 -0.001 0.000 0.206 1026 A C 1.726 179.365 177.584 0.092 0.000 1.193 1026 A CA 1.136 53.240 52.037 0.111 0.000 0.794 1026 A CB -0.625 18.422 19.000 0.077 0.000 0.794 1026 A HN 0.539 nan 8.150 nan 0.000 0.481 1027 D N -0.557 119.907 120.400 0.106 0.000 2.490 1027 D HA -0.035 4.605 4.640 -0.001 0.000 0.244 1027 D C 1.568 177.900 176.300 0.055 0.000 0.979 1027 D CA 0.738 54.777 54.000 0.065 0.000 0.924 1027 D CB -0.448 40.382 40.800 0.050 0.000 1.075 1027 D HN 0.354 nan 8.370 nan 0.000 0.488 1028 K N 0.492 120.935 120.400 0.072 0.000 2.098 1028 K HA 0.129 4.448 4.320 -0.001 0.000 0.203 1028 K C 0.544 177.188 176.600 0.072 0.000 1.051 1028 K CA 0.594 56.911 56.287 0.050 0.000 0.957 1028 K CB 0.877 33.390 32.500 0.022 0.000 0.738 1028 K HN 0.037 nan 8.250 nan 0.000 0.447 1029 V N 2.973 122.961 119.914 0.125 0.000 2.233 1029 V HA 0.132 4.252 4.120 -0.001 0.000 0.261 1029 V C -2.191 173.959 176.094 0.094 0.000 1.076 1029 V CA -1.254 61.114 62.300 0.113 0.000 1.001 1029 V CB 0.745 32.675 31.823 0.180 0.000 1.206 1029 V HN -0.035 nan 8.190 nan 0.000 0.468 1030 P HA -0.151 nan 4.420 nan 0.000 0.211 1030 P C 1.830 179.139 177.300 0.014 0.000 1.179 1030 P CA 1.353 64.474 63.100 0.036 0.000 0.910 1030 P CB 0.286 31.996 31.700 0.018 0.000 0.785 1031 K N -0.921 119.468 120.400 -0.019 0.000 2.152 1031 K HA -0.111 4.208 4.320 -0.001 0.000 0.206 1031 K C 1.764 178.304 176.600 -0.101 0.000 1.048 1031 K CA 1.851 58.075 56.287 -0.104 0.000 0.933 1031 K CB -0.446 31.946 32.500 -0.181 0.000 0.721 1031 K HN 0.187 nan 8.250 nan 0.000 0.447 1032 T N 0.277 114.841 114.554 0.018 0.000 2.770 1032 T HA -0.018 4.332 4.350 -0.001 0.000 0.258 1032 T C 1.943 176.599 174.700 -0.075 0.000 1.039 1032 T CA 1.010 63.116 62.100 0.010 0.000 1.143 1032 T CB -0.307 68.480 68.868 -0.134 0.000 0.866 1032 T HN 0.275 nan 8.240 nan 0.000 0.428 1033 A N 1.976 124.811 122.820 0.025 0.000 1.873 1033 A HA -0.216 4.104 4.320 -0.001 0.000 0.218 1033 A C 2.235 179.880 177.584 0.102 0.000 1.193 1033 A CA 2.274 54.388 52.037 0.129 0.000 0.629 1033 A CB -0.828 18.254 19.000 0.136 0.000 0.826 1033 A HN 0.503 nan 8.150 nan 0.000 0.447 1034 E N 0.468 120.698 120.200 0.050 0.000 2.160 1034 E HA -0.226 4.123 4.350 -0.001 0.000 0.195 1034 E C 1.739 178.323 176.600 -0.026 0.000 0.991 1034 E CA 1.815 58.226 56.400 0.018 0.000 0.810 1034 E CB -0.457 29.250 29.700 0.013 0.000 0.742 1034 E HN 0.647 nan 8.360 nan 0.000 0.466 1035 N N -0.944 117.745 118.700 -0.018 0.000 2.106 1035 N HA -0.147 4.592 4.740 -0.001 0.000 0.188 1035 N C 1.556 177.057 175.510 -0.015 0.000 1.029 1035 N CA 1.470 54.469 53.050 -0.084 0.000 0.848 1035 N CB -0.511 37.975 38.487 -0.002 0.000 1.007 1035 N HN 0.265 nan 8.380 nan 0.000 0.423 1036 F N 1.357 121.293 119.950 -0.024 0.000 2.146 1036 F HA 0.021 4.548 4.527 -0.001 0.000 0.298 1036 F C 2.574 178.399 175.800 0.043 0.000 1.096 1036 F CA 1.199 59.254 58.000 0.092 0.000 1.275 1036 F CB -0.242 38.871 39.000 0.187 0.000 1.008 1036 F HN 0.007 nan 8.300 nan 0.000 0.480 1037 R N 0.350 120.953 120.500 0.173 0.000 2.075 1037 R HA -0.133 4.206 4.340 -0.001 0.000 0.232 1037 R C 2.284 178.521 176.300 -0.105 0.000 1.126 1037 R CA 1.286 57.419 56.100 0.055 0.000 0.963 1037 R CB -0.647 29.689 30.300 0.060 0.000 0.858 1037 R HN 0.349 nan 8.270 nan 0.000 0.435 1038 A N 0.978 123.704 122.820 -0.156 0.000 1.972 1038 A HA -0.092 4.228 4.320 -0.001 0.000 0.219 1038 A C 2.148 179.496 177.584 -0.392 0.000 1.169 1038 A CA 1.066 52.947 52.037 -0.259 0.000 0.635 1038 A CB -0.328 18.499 19.000 -0.288 0.000 0.810 1038 A HN 0.343 nan 8.150 nan 0.000 0.446 1039 L N -0.983 119.955 121.223 -0.474 0.000 2.270 1039 L HA -0.034 4.306 4.340 -0.001 0.000 0.210 1039 L C 2.585 179.065 176.870 -0.651 0.000 1.104 1039 L CA 0.944 55.337 54.840 -0.746 0.000 0.804 1039 L CB -0.265 41.130 42.059 -1.106 0.000 0.937 1039 L HN 0.244 nan 8.230 nan 0.000 0.450 1040 S N -0.494 114.974 115.700 -0.388 0.000 2.406 1040 S HA -0.129 4.341 4.470 -0.001 0.000 0.228 1040 S C 2.058 176.547 174.600 -0.185 0.000 1.020 1040 S CA 1.762 59.879 58.200 -0.139 0.000 0.965 1040 S CB -0.204 62.963 63.200 -0.056 0.000 0.798 1040 S HN 0.625 nan 8.310 nan 0.000 0.488 1041 T N -1.816 112.607 114.554 -0.218 0.000 3.054 1041 T HA 0.334 4.684 4.350 -0.001 0.000 0.259 1041 T C 1.625 176.191 174.700 -0.222 0.000 1.092 1041 T CA 0.843 62.829 62.100 -0.190 0.000 1.121 1041 T CB -0.233 68.543 68.868 -0.154 0.000 0.912 1041 T HN 0.502 nan 8.240 nan 0.000 0.489 1042 G N 2.462 111.073 108.800 -0.314 0.000 2.153 1042 G HA2 -0.364 3.596 3.960 -0.001 0.000 0.252 1042 G HA3 -0.364 3.596 3.960 -0.001 0.000 0.252 1042 G C 0.721 175.424 174.900 -0.327 0.000 0.994 1042 G CA 0.748 45.632 45.100 -0.360 0.000 0.698 1042 G HN 0.805 nan 8.290 nan 0.000 0.521 1043 E N -0.238 119.785 120.200 -0.296 0.000 2.110 1043 E HA -0.103 4.247 4.350 -0.001 0.000 0.193 1043 E C 1.991 178.419 176.600 -0.287 0.000 0.988 1043 E CA 1.219 57.475 56.400 -0.241 0.000 0.804 1043 E CB -0.197 29.387 29.700 -0.193 0.000 0.745 1043 E HN 0.288 nan 8.360 nan 0.000 0.458 1044 K N 0.067 120.212 120.400 -0.425 0.000 2.574 1044 K HA 0.050 4.369 4.320 -0.001 0.000 0.193 1044 K C 0.969 177.257 176.600 -0.520 0.000 1.035 1044 K CA 0.932 56.923 56.287 -0.494 0.000 0.982 1044 K CB 0.303 32.401 32.500 -0.669 0.000 0.795 1044 K HN 0.480 nan 8.250 nan 0.000 0.491 1045 G N -0.746 107.782 108.800 -0.454 0.000 3.151 1045 G HA2 -0.194 3.766 3.960 -0.001 0.000 0.197 1045 G HA3 -0.194 3.766 3.960 -0.001 0.000 0.197 1045 G C 0.027 174.796 174.900 -0.217 0.000 1.682 1045 G CA -0.159 44.806 45.100 -0.225 0.000 1.205 1045 G HN 0.221 nan 8.290 nan 0.000 0.510 1046 F N 0.232 120.028 119.950 -0.257 0.000 2.585 1046 F HA 0.957 5.484 4.527 -0.000 0.000 0.350 1046 F C 0.785 176.190 175.800 -0.659 0.000 1.074 1046 F CA -0.525 57.228 58.000 -0.411 0.000 1.032 1046 F CB 1.074 39.843 39.000 -0.386 0.000 1.330 1046 F HN 1.308 nan 8.300 nan 0.000 0.495 1047 G N -0.996 107.278 108.800 -0.877 0.000 2.367 1047 G HA2 0.107 4.066 3.960 -0.001 0.000 0.272 1047 G HA3 0.107 4.066 3.960 -0.001 0.000 0.272 1047 G C -1.172 173.247 174.900 -0.801 0.000 1.271 1047 G CA -0.598 43.863 45.100 -1.064 0.000 0.893 1047 G HN 0.540 nan 8.290 nan 0.000 0.485 1048 Y N 0.692 120.802 120.300 -0.316 0.000 2.516 1048 Y HA 0.273 4.823 4.550 -0.001 0.000 0.291 1048 Y C 1.900 177.689 175.900 -0.185 0.000 1.131 1048 Y CA 0.424 58.414 58.100 -0.183 0.000 1.281 1048 Y CB -0.002 38.299 38.460 -0.264 0.000 1.013 1048 Y HN 0.311 nan 8.280 nan 0.000 0.554 1049 K N 0.694 121.060 120.400 -0.056 0.000 2.402 1049 K HA 0.202 4.522 4.320 -0.001 0.000 0.279 1049 K C 1.013 177.602 176.600 -0.018 0.000 1.082 1049 K CA 1.079 57.339 56.287 -0.045 0.000 1.080 1049 K CB -0.443 32.019 32.500 -0.063 0.000 0.899 1049 K HN 0.545 nan 8.250 nan 0.000 0.469 1050 G N 2.265 111.063 108.800 -0.004 0.000 2.284 1050 G HA2 -0.292 3.668 3.960 -0.001 0.000 0.216 1050 G HA3 -0.292 3.668 3.960 -0.001 0.000 0.216 1050 G C 0.036 174.927 174.900 -0.014 0.000 1.009 1050 G CA 0.103 45.202 45.100 -0.002 0.000 0.625 1050 G HN 0.802 nan 8.290 nan 0.000 0.501 1051 S N 0.388 116.099 115.700 0.020 0.000 2.584 1051 S HA 0.575 5.044 4.470 -0.001 0.000 0.270 1051 S C 0.902 175.500 174.600 -0.002 0.000 1.346 1051 S CA 0.304 58.518 58.200 0.024 0.000 1.018 1051 S CB 1.257 64.558 63.200 0.170 0.000 0.899 1051 S HN 1.843 nan 8.310 nan 0.000 0.542 1052 C N 0.467 119.770 119.300 0.006 0.000 2.710 1052 C HA 0.831 5.291 4.460 -0.001 0.000 0.367 1052 C C -0.500 174.525 174.990 0.058 0.000 1.315 1052 C CA -1.277 57.803 59.018 0.104 0.000 1.764 1052 C CB -0.325 27.480 27.740 0.108 0.000 2.182 1052 C HN 0.739 nan 8.230 nan 0.000 0.491 1053 F N 2.015 121.991 119.950 0.044 0.000 2.329 1053 F HA 0.320 4.846 4.527 -0.001 0.000 0.362 1053 F C 2.075 177.859 175.800 -0.026 0.000 1.113 1053 F CA -0.371 57.615 58.000 -0.023 0.000 1.212 1053 F CB -0.156 38.847 39.000 0.005 0.000 1.509 1053 F HN 0.772 nan 8.300 nan 0.000 0.546 1054 H N 1.376 120.488 119.070 0.070 0.000 2.489 1054 H HA -0.013 4.543 4.556 -0.001 0.000 0.293 1054 H C 0.439 175.812 175.328 0.075 0.000 1.066 1054 H CA 0.663 56.751 56.048 0.065 0.000 1.305 1054 H CB 0.312 30.090 29.762 0.027 0.000 1.386 1054 H HN 0.429 nan 8.280 nan 0.000 0.551 1055 R N 0.770 121.080 120.500 -0.318 0.000 2.521 1055 R HA 0.455 4.795 4.340 -0.001 0.000 0.295 1055 R C -1.638 174.627 176.300 -0.057 0.000 1.183 1055 R CA -0.381 55.627 56.100 -0.154 0.000 0.957 1055 R CB 0.838 31.001 30.300 -0.229 0.000 1.171 1055 R HN 0.108 nan 8.270 nan 0.000 0.494 1056 I N 6.267 126.858 120.570 0.035 0.000 2.410 1056 I HA 0.376 4.546 4.170 -0.001 0.000 0.286 1056 I C -0.296 175.864 176.117 0.073 0.000 1.009 1056 I CA -0.685 60.648 61.300 0.056 0.000 1.111 1056 I CB 2.012 40.051 38.000 0.067 0.000 1.262 1056 I HN 0.477 nan 8.210 nan 0.000 0.443 1057 I N 8.046 128.671 120.570 0.093 0.000 2.405 1057 I HA 0.313 4.483 4.170 -0.001 0.000 0.280 1057 I C -2.295 173.923 176.117 0.167 0.000 1.027 1057 I CA -1.975 59.419 61.300 0.157 0.000 1.161 1057 I CB 1.326 39.491 38.000 0.275 0.000 1.300 1057 I HN 0.186 nan 8.210 nan 0.000 0.463 1058 P HA -0.053 nan 4.420 nan 0.000 0.261 1058 P C 0.990 178.371 177.300 0.134 0.000 1.165 1058 P CA 1.029 64.184 63.100 0.092 0.000 0.759 1058 P CB 0.470 32.209 31.700 0.065 0.000 0.772 1059 G N 1.305 110.182 108.800 0.128 0.000 2.184 1059 G HA2 -0.285 3.675 3.960 -0.001 0.000 0.264 1059 G HA3 -0.285 3.675 3.960 -0.001 0.000 0.264 1059 G C -0.018 175.051 174.900 0.282 0.000 0.975 1059 G CA -0.108 45.088 45.100 0.160 0.000 0.642 1059 G HN 0.527 nan 8.290 nan 0.000 0.536 1063 Q N 1.625 121.475 119.800 0.083 0.000 2.271 1063 Q HA 0.717 5.057 4.340 -0.001 0.000 0.258 1063 Q C 0.227 175.888 176.000 -0.565 0.000 0.936 1063 Q CA 0.140 55.818 55.803 -0.209 0.000 0.909 1063 Q CB 1.730 30.282 28.738 -0.310 0.000 1.253 1063 Q HN 1.015 nan 8.270 nan 0.000 0.440 1064 G N 0.277 108.443 108.800 -1.057 0.000 2.846 1064 G HA2 0.550 4.510 3.960 -0.001 0.000 0.299 1064 G HA3 0.550 4.510 3.960 -0.001 0.000 0.299 1064 G C 0.160 174.372 174.900 -1.147 0.000 1.242 1064 G CA -0.074 44.271 45.100 -1.258 0.000 0.800 1064 G HN 1.045 nan 8.290 nan 0.000 0.538 1065 G N -0.671 107.683 108.800 -0.744 0.000 2.195 1065 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.246 1065 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.246 1065 G C 0.229 175.258 174.900 0.215 0.000 0.984 1065 G CA 0.817 45.899 45.100 -0.029 0.000 0.633 1065 G HN 0.953 nan 8.290 nan 0.000 0.525 1066 D N 0.963 121.390 120.400 0.045 0.000 2.517 1066 D HA 0.448 5.088 4.640 -0.001 0.000 0.220 1066 D C 1.507 177.863 176.300 0.093 0.000 1.158 1066 D CA -0.810 53.152 54.000 -0.064 0.000 0.992 1066 D CB -0.748 39.933 40.800 -0.199 0.000 1.058 1066 D HN 0.356 nan 8.370 nan 0.000 0.516 1067 F N 0.708 120.767 119.950 0.182 0.000 2.743 1067 F HA 0.111 4.638 4.527 -0.000 0.000 0.297 1067 F C 1.817 177.691 175.800 0.123 0.000 1.131 1067 F CA 0.483 58.629 58.000 0.245 0.000 1.426 1067 F CB -0.629 38.489 39.000 0.197 0.000 1.116 1067 F HN 0.157 nan 8.300 nan 0.000 0.583 1068 T N -2.209 112.173 114.554 -0.287 0.000 2.988 1068 T HA 0.181 4.531 4.350 -0.001 0.000 0.240 1068 T C 1.877 176.232 174.700 -0.575 0.000 1.014 1068 T CA 0.421 62.330 62.100 -0.319 0.000 1.155 1068 T CB -0.144 68.519 68.868 -0.342 0.000 0.872 1068 T HN 0.147 nan 8.240 nan 0.000 0.440 1069 R N -0.072 120.094 120.500 -0.558 0.000 2.225 1069 R HA 0.346 4.685 4.340 -0.001 0.000 0.194 1069 R C 0.381 176.378 176.300 -0.504 0.000 0.957 1069 R CA 0.589 56.390 56.100 -0.499 0.000 1.042 1069 R CB -0.463 29.656 30.300 -0.303 0.000 1.004 1069 R HN 0.779 nan 8.270 nan 0.000 0.509 1070 H N -1.390 117.582 119.070 -0.162 0.000 3.179 1070 H HA -0.167 4.388 4.556 -0.001 0.000 0.250 1070 H C -0.281 174.894 175.328 -0.256 0.000 1.142 1070 H CA 0.807 56.769 56.048 -0.143 0.000 1.165 1070 H CB -1.563 28.177 29.762 -0.037 0.000 1.253 1070 H HN 0.369 nan 8.280 nan 0.000 0.325 1071 N N -0.620 117.870 118.700 -0.350 0.000 2.240 1071 N HA 0.262 5.002 4.740 -0.001 0.000 0.240 1071 N C 1.332 176.505 175.510 -0.563 0.000 1.277 1071 N CA 0.461 53.281 53.050 -0.384 0.000 0.873 1071 N CB 0.951 39.352 38.487 -0.144 0.000 1.222 1071 N HN 0.475 nan 8.380 nan 0.000 0.507 1072 G N -0.509 107.747 108.800 -0.906 0.000 2.199 1072 G HA2 -0.312 3.648 3.960 -0.001 0.000 0.254 1072 G HA3 -0.312 3.648 3.960 -0.001 0.000 0.254 1072 G C 0.845 175.640 174.900 -0.175 0.000 0.982 1072 G CA 0.727 45.593 45.100 -0.391 0.000 0.632 1072 G HN 0.375 nan 8.290 nan 0.000 0.529 1073 T N 0.291 114.724 114.554 -0.201 0.000 3.081 1073 T HA 0.483 4.832 4.350 -0.001 0.000 0.250 1073 T C 1.348 175.956 174.700 -0.153 0.000 1.100 1073 T CA 1.589 63.608 62.100 -0.136 0.000 1.038 1073 T CB 0.258 69.055 68.868 -0.117 0.000 0.962 1073 T HN 1.030 nan 8.240 nan 0.000 0.516 1074 G N -0.706 107.968 108.800 -0.210 0.000 3.243 1074 G HA2 0.650 4.610 3.960 -0.001 0.000 0.248 1074 G HA3 0.650 4.610 3.960 -0.001 0.000 0.248 1074 G C -0.118 174.615 174.900 -0.279 0.000 1.267 1074 G CA -0.153 44.805 45.100 -0.237 0.000 0.906 1074 G HN 0.518 nan 8.290 nan 0.000 0.592 1075 G N -1.123 107.420 108.800 -0.429 0.000 2.661 1075 G HA2 0.478 4.438 3.960 -0.001 0.000 0.685 1075 G HA3 0.478 4.438 3.960 -0.001 0.000 0.685 1075 G C -0.652 173.998 174.900 -0.416 0.000 1.298 1075 G CA 0.180 44.887 45.100 -0.654 0.000 0.855 1075 G HN 1.601 nan 8.290 nan 0.000 0.560 1076 K N -1.896 118.308 120.400 -0.326 0.000 2.625 1076 K HA 0.733 5.052 4.320 -0.001 0.000 0.284 1076 K C -0.128 176.656 176.600 0.305 0.000 0.984 1076 K CA -0.351 55.945 56.287 0.014 0.000 0.865 1076 K CB 1.140 33.599 32.500 -0.068 0.000 1.468 1076 K HN 1.731 nan 8.250 nan 0.000 0.407 1077 S N 0.524 116.421 115.700 0.329 0.000 2.652 1077 S HA 0.267 4.737 4.470 -0.001 0.000 0.270 1077 S C 1.529 176.259 174.600 0.215 0.000 1.243 1077 S CA -0.621 57.785 58.200 0.343 0.000 0.999 1077 S CB 0.349 63.899 63.200 0.582 0.000 0.973 1077 S HN 0.835 nan 8.310 nan 0.000 0.544 1078 I N -1.599 118.871 120.570 -0.168 0.000 2.800 1078 I HA -0.067 4.103 4.170 -0.001 0.000 0.266 1078 I C 0.251 176.207 176.117 -0.268 0.000 1.249 1078 I CA 0.913 62.041 61.300 -0.287 0.000 1.458 1078 I CB -0.684 36.928 38.000 -0.646 0.000 1.093 1078 I HN 0.639 nan 8.210 nan 0.000 0.466 1079 Y N 2.300 122.655 120.300 0.092 0.000 2.775 1079 Y HA 0.579 5.129 4.550 -0.001 0.000 0.349 1079 Y C 1.637 177.591 175.900 0.090 0.000 1.094 1079 Y CA -0.059 58.074 58.100 0.055 0.000 1.467 1079 Y CB -0.318 38.137 38.460 -0.009 0.000 1.272 1079 Y HN 0.360 nan 8.280 nan 0.000 0.515 1080 G N -0.155 108.757 108.800 0.188 0.000 3.400 1080 G HA2 -0.308 3.652 3.960 -0.001 0.000 0.209 1080 G HA3 -0.308 3.652 3.960 -0.001 0.000 0.209 1080 G C 0.873 175.821 174.900 0.080 0.000 1.411 1080 G CA 0.622 45.794 45.100 0.120 0.000 0.917 1080 G HN 0.407 nan 8.290 nan 0.000 0.570 1081 E N -0.100 120.178 120.200 0.129 0.000 3.760 1081 E HA 0.166 4.515 4.350 -0.001 0.000 0.260 1081 E C 0.011 176.703 176.600 0.154 0.000 1.261 1081 E CA 0.417 56.869 56.400 0.087 0.000 1.765 1081 E CB 0.147 29.871 29.700 0.040 0.000 1.932 1081 E HN 0.439 nan 8.360 nan 0.000 0.787 1082 K N 0.754 121.253 120.400 0.165 0.000 2.328 1082 K HA 0.413 4.733 4.320 -0.001 0.000 0.246 1082 K C -1.196 175.574 176.600 0.282 0.000 0.955 1082 K CA -0.552 55.843 56.287 0.180 0.000 0.817 1082 K CB 1.600 34.144 32.500 0.072 0.000 1.208 1082 K HN 0.122 nan 8.250 nan 0.000 0.432 1083 F N 0.254 120.258 119.950 0.089 0.000 2.629 1083 F HA 0.458 4.985 4.527 -0.001 0.000 0.316 1083 F C -0.106 175.700 175.800 0.011 0.000 1.081 1083 F CA -1.055 56.959 58.000 0.025 0.000 0.954 1083 F CB 0.922 39.906 39.000 -0.028 0.000 1.337 1083 F HN 0.569 nan 8.300 nan 0.000 0.474 1084 E N 0.803 121.083 120.200 0.132 0.000 2.405 1084 E HA 0.144 4.494 4.350 -0.001 0.000 0.253 1084 E C -1.109 175.444 176.600 -0.079 0.000 1.257 1084 E CA -0.318 56.084 56.400 0.004 0.000 0.960 1084 E CB 0.377 30.111 29.700 0.056 0.000 1.077 1084 E HN 0.717 nan 8.360 nan 0.000 0.512 1085 D N 0.165 120.537 120.400 -0.048 0.000 2.313 1085 D HA 0.032 4.672 4.640 -0.001 0.000 0.247 1085 D C 0.616 176.896 176.300 -0.033 0.000 1.094 1085 D CA -0.054 53.898 54.000 -0.080 0.000 0.925 1085 D CB 1.642 42.444 40.800 0.003 0.000 1.188 1085 D HN 0.607 nan 8.370 nan 0.000 0.430 1086 E N 1.358 121.502 120.200 -0.094 0.000 2.045 1086 E HA -0.080 4.270 4.350 -0.001 0.000 0.195 1086 E C -0.096 176.436 176.600 -0.114 0.000 0.953 1086 E CA 0.396 56.765 56.400 -0.052 0.000 0.859 1086 E CB 0.383 30.079 29.700 -0.006 0.000 0.854 1086 E HN 0.533 nan 8.360 nan 0.000 0.471 1087 N N -1.724 116.827 118.700 -0.249 0.000 2.732 1087 N HA 0.198 4.938 4.740 -0.001 0.000 0.259 1087 N C -1.357 173.859 175.510 -0.490 0.000 1.402 1087 N CA -0.682 52.245 53.050 -0.206 0.000 0.829 1087 N CB 0.441 38.903 38.487 -0.042 0.000 1.495 1087 N HN 0.138 nan 8.380 nan 0.000 0.511 1088 F N -0.234 119.754 119.950 0.063 0.000 2.835 1088 F HA 0.498 5.025 4.527 -0.001 0.000 0.342 1088 F C 1.135 176.967 175.800 0.054 0.000 1.202 1088 F CA -0.564 57.478 58.000 0.070 0.000 1.240 1088 F CB -0.068 38.974 39.000 0.071 0.000 1.005 1088 F HN 0.363 nan 8.300 nan 0.000 0.507 1089 I N -0.475 120.167 120.570 0.121 0.000 2.394 1089 I HA -0.157 4.013 4.170 -0.001 0.000 0.251 1089 I C 0.439 176.588 176.117 0.054 0.000 1.136 1089 I CA 0.941 62.287 61.300 0.077 0.000 1.425 1089 I CB -0.131 37.888 38.000 0.032 0.000 1.079 1089 I HN -0.022 nan 8.210 nan 0.000 0.425 1090 L N 0.923 122.172 121.223 0.043 0.000 2.325 1090 L HA 0.294 4.633 4.340 -0.001 0.000 0.279 1090 L C -0.236 176.645 176.870 0.018 0.000 1.054 1090 L CA 0.174 55.020 54.840 0.009 0.000 0.804 1090 L CB 1.046 43.102 42.059 -0.006 0.000 1.200 1090 L HN -0.082 nan 8.230 nan 0.000 0.436 1091 K N 1.042 121.447 120.400 0.008 0.000 2.164 1091 K HA 0.422 4.742 4.320 -0.001 0.000 0.258 1091 K C -0.788 175.809 176.600 -0.004 0.000 0.951 1091 K CA -0.581 55.738 56.287 0.055 0.000 0.844 1091 K CB 0.858 33.413 32.500 0.091 0.000 1.099 1091 K HN 0.333 nan 8.250 nan 0.000 0.435 1092 H N 1.192 120.278 119.070 0.026 0.000 3.629 1092 H HA -0.032 4.524 4.556 -0.001 0.000 0.245 1092 H C 0.810 176.128 175.328 -0.016 0.000 1.599 1092 H CA 0.202 56.245 56.048 -0.007 0.000 1.557 1092 H CB -0.819 28.924 29.762 -0.033 0.000 1.823 1092 H HN 0.698 nan 8.280 nan 0.000 0.614 1093 T N -1.219 113.370 114.554 0.060 0.000 3.035 1093 T HA 0.188 4.538 4.350 -0.001 0.000 0.268 1093 T C 1.191 175.918 174.700 0.045 0.000 1.109 1093 T CA 0.482 62.609 62.100 0.046 0.000 1.119 1093 T CB 0.298 69.180 68.868 0.023 0.000 0.900 1093 T HN 0.645 nan 8.240 nan 0.000 0.503 1094 G N 0.748 109.575 108.800 0.045 0.000 2.323 1094 G HA2 0.440 4.399 3.960 -0.001 0.000 0.291 1094 G HA3 0.440 4.399 3.960 -0.001 0.000 0.291 1094 G C -3.357 171.565 174.900 0.037 0.000 1.278 1094 G CA -1.183 43.943 45.100 0.044 0.000 0.860 1094 G HN 0.012 nan 8.290 nan 0.000 0.504 1095 P HA 0.367 nan 4.420 nan 0.000 0.265 1095 P C 0.976 178.279 177.300 0.004 0.000 1.193 1095 P CA 2.117 65.232 63.100 0.025 0.000 0.765 1095 P CB 0.983 32.696 31.700 0.021 0.000 0.823 1096 G N 2.625 111.424 108.800 -0.002 0.000 2.232 1096 G HA2 -0.190 3.770 3.960 -0.001 0.000 0.226 1096 G HA3 -0.190 3.770 3.960 -0.001 0.000 0.226 1096 G C 0.160 175.029 174.900 -0.052 0.000 0.996 1096 G CA -0.565 44.523 45.100 -0.019 0.000 0.626 1096 G HN 0.460 nan 8.290 nan 0.000 0.509 1097 I N 1.771 122.300 120.570 -0.068 0.000 2.662 1097 I HA 0.249 4.418 4.170 -0.001 0.000 0.285 1097 I C 0.482 176.426 176.117 -0.288 0.000 1.161 1097 I CA -0.251 60.953 61.300 -0.159 0.000 1.415 1097 I CB 0.799 38.725 38.000 -0.123 0.000 1.385 1097 I HN 0.214 nan 8.210 nan 0.000 0.552 1098 L N 7.579 128.496 121.223 -0.510 0.000 2.257 1098 L HA 0.429 4.768 4.340 -0.001 0.000 0.290 1098 L C 0.043 176.305 176.870 -1.012 0.000 1.044 1098 L CA 0.651 54.996 54.840 -0.824 0.000 0.810 1098 L CB 1.216 42.530 42.059 -1.241 0.000 1.193 1098 L HN 0.657 nan 8.230 nan 0.000 0.425 1102 N N 0.715 119.603 118.700 0.312 0.000 2.447 1102 N HA 0.727 5.466 4.740 -0.001 0.000 0.271 1102 N C 0.183 175.806 175.510 0.188 0.000 1.226 1102 N CA -0.151 53.034 53.050 0.224 0.000 0.980 1102 N CB 1.404 40.035 38.487 0.240 0.000 1.206 1102 N HN 0.847 nan 8.380 nan 0.000 0.558 1103 A N -0.629 122.261 122.820 0.115 0.000 3.154 1103 A HA 0.721 5.040 4.320 -0.001 0.000 0.310 1103 A C 0.530 178.155 177.584 0.070 0.000 1.093 1103 A CA -0.043 52.045 52.037 0.085 0.000 1.006 1103 A CB -1.350 17.679 19.000 0.049 0.000 1.084 1103 A HN 1.330 nan 8.150 nan 0.000 0.549 1104 G N 0.195 109.046 108.800 0.086 0.000 2.570 1104 G HA2 0.076 4.036 3.960 -0.001 0.000 0.686 1104 G HA3 0.076 4.036 3.960 -0.001 0.000 0.686 1104 G C -3.372 171.561 174.900 0.054 0.000 1.257 1104 G CA -0.973 44.158 45.100 0.053 0.000 0.846 1104 G HN 0.199 nan 8.290 nan 0.000 0.627 1105 P HA 0.173 nan 4.420 nan 0.000 0.264 1105 P C 0.297 177.624 177.300 0.046 0.000 1.183 1105 P CA 0.598 63.734 63.100 0.061 0.000 0.763 1105 P CB 0.184 31.911 31.700 0.045 0.000 0.807 1106 N N 0.022 118.749 118.700 0.045 0.000 2.758 1106 N HA -0.136 4.604 4.740 -0.001 0.000 0.248 1106 N C -0.437 175.055 175.510 -0.030 0.000 1.076 1106 N CA 1.397 54.448 53.050 0.001 0.000 0.696 1106 N CB -2.072 36.429 38.487 0.024 0.000 0.979 1106 N HN 0.596 nan 8.380 nan 0.000 0.550 1107 T N -3.224 111.301 114.554 -0.048 0.000 3.741 1107 T HA 0.200 4.550 4.350 -0.001 0.000 0.242 1107 T C -0.284 174.362 174.700 -0.089 0.000 1.042 1107 T CA -0.706 61.367 62.100 -0.044 0.000 1.278 1107 T CB 0.314 69.184 68.868 0.004 0.000 0.994 1107 T HN 0.004 nan 8.240 nan 0.000 0.594 1108 N N 1.127 119.664 118.700 -0.272 0.000 2.444 1108 N HA 0.530 5.269 4.740 -0.001 0.000 0.271 1108 N C 0.744 176.159 175.510 -0.158 0.000 1.069 1108 N CA 0.099 52.920 53.050 -0.382 0.000 0.965 1108 N CB 1.893 39.726 38.487 -1.091 0.000 1.092 1108 N HN 0.653 nan 8.380 nan 0.000 0.476 1109 G N 0.534 109.364 108.800 0.051 0.000 2.667 1109 G HA2 0.060 4.020 3.960 -0.001 0.000 0.209 1109 G HA3 0.060 4.020 3.960 -0.001 0.000 0.209 1109 G C 0.636 175.713 174.900 0.295 0.000 1.963 1109 G CA 0.042 45.247 45.100 0.175 0.000 0.728 1109 G HN 0.513 nan 8.290 nan 0.000 0.807 1110 S N -0.957 114.899 115.700 0.261 0.000 2.589 1110 S HA 0.277 4.747 4.470 -0.001 0.000 0.235 1110 S C 0.649 175.563 174.600 0.523 0.000 1.051 1110 S CA -0.154 58.328 58.200 0.470 0.000 0.978 1110 S CB 0.210 63.709 63.200 0.498 0.000 0.929 1110 S HN 0.381 nan 8.310 nan 0.000 0.523 1111 Q N 1.361 121.319 119.800 0.263 0.000 2.332 1111 Q HA 0.515 4.855 4.340 -0.001 0.000 0.263 1111 Q C -0.766 175.373 176.000 0.231 0.000 0.979 1111 Q CA -0.067 55.811 55.803 0.125 0.000 0.885 1111 Q CB 0.527 29.303 28.738 0.063 0.000 1.218 1111 Q HN 0.651 nan 8.270 nan 0.000 0.405 1112 F N 0.098 120.173 119.950 0.209 0.000 2.692 1112 F HA 0.797 5.323 4.527 -0.000 0.000 0.320 1112 F C -1.364 174.573 175.800 0.229 0.000 1.123 1112 F CA -1.841 56.294 58.000 0.226 0.000 0.961 1112 F CB 1.085 40.262 39.000 0.294 0.000 1.383 1112 F HN 0.394 nan 8.300 nan 0.000 0.483 1113 F N -0.238 119.855 119.950 0.240 0.000 2.608 1113 F HA 0.794 5.321 4.527 -0.001 0.000 0.309 1113 F C -1.853 174.048 175.800 0.170 0.000 1.103 1113 F CA -1.821 56.243 58.000 0.107 0.000 0.954 1113 F CB 1.261 40.186 39.000 -0.126 0.000 1.267 1113 F HN 0.479 nan 8.300 nan 0.000 0.444 1114 I N 3.084 123.843 120.570 0.314 0.000 2.312 1114 I HA 0.306 4.475 4.170 -0.001 0.000 0.290 1114 I C -0.426 175.768 176.117 0.129 0.000 1.008 1114 I CA -0.641 60.757 61.300 0.165 0.000 1.226 1114 I CB 1.131 39.310 38.000 0.298 0.000 1.371 1114 I HN 0.704 nan 8.210 nan 0.000 0.468 1115 C N 4.059 123.397 119.300 0.062 0.000 2.632 1115 C HA 0.167 4.627 4.460 -0.001 0.000 0.415 1115 C C 1.699 176.723 174.990 0.057 0.000 1.332 1115 C CA -0.233 58.832 59.018 0.079 0.000 1.874 1115 C CB -0.117 27.679 27.740 0.094 0.000 2.596 1115 C HN 0.861 nan 8.230 nan 0.000 0.590 1116 T N -0.699 113.893 114.554 0.063 0.000 3.215 1116 T HA 0.580 4.929 4.350 -0.001 0.000 0.271 1116 T C -0.034 174.719 174.700 0.088 0.000 1.012 1116 T CA 0.352 62.489 62.100 0.061 0.000 0.899 1116 T CB -0.012 68.887 68.868 0.052 0.000 1.089 1116 T HN 1.206 nan 8.240 nan 0.000 0.552 1117 A N 0.638 123.519 122.820 0.103 0.000 2.452 1117 A HA 0.584 4.904 4.320 -0.001 0.000 0.294 1117 A C -1.418 176.225 177.584 0.099 0.000 1.010 1117 A CA -1.165 50.942 52.037 0.116 0.000 0.613 1117 A CB 0.521 19.625 19.000 0.172 0.000 1.363 1117 A HN 0.217 nan 8.150 nan 0.000 0.463 1118 K N 1.300 121.755 120.400 0.092 0.000 2.378 1118 K HA 0.385 4.704 4.320 -0.001 0.000 0.288 1118 K C -0.162 176.420 176.600 -0.029 0.000 1.057 1118 K CA 0.873 57.194 56.287 0.058 0.000 0.971 1118 K CB 0.106 32.653 32.500 0.078 0.000 0.975 1118 K HN 0.762 nan 8.250 nan 0.000 0.475 1119 T N 1.417 115.859 114.554 -0.187 0.000 3.427 1119 T HA 0.080 4.430 4.350 -0.001 0.000 0.306 1119 T C 0.832 175.085 174.700 -0.744 0.000 1.733 1119 T CA -0.790 60.814 62.100 -0.827 0.000 1.599 1119 T CB 0.574 69.059 68.868 -0.637 0.000 0.964 1119 T HN 0.684 nan 8.240 nan 0.000 0.701 1120 E N 1.448 121.453 120.200 -0.325 0.000 2.265 1120 E HA -0.181 4.169 4.350 -0.001 0.000 0.196 1120 E C 1.308 177.898 176.600 -0.017 0.000 0.996 1120 E CA 0.836 57.201 56.400 -0.060 0.000 0.832 1120 E CB -0.510 29.244 29.700 0.090 0.000 0.756 1120 E HN 0.947 nan 8.360 nan 0.000 0.491 1121 W N 1.161 122.483 121.300 0.037 0.000 2.525 1121 W HA 0.146 4.806 4.660 -0.001 0.000 0.259 1121 W C 1.610 178.133 176.519 0.006 0.000 1.253 1121 W CA 0.133 57.486 57.345 0.013 0.000 1.262 1121 W CB -0.621 28.833 29.460 -0.009 0.000 1.122 1121 W HN -0.120 nan 8.180 nan 0.000 0.607 1122 L N 1.146 122.130 121.223 -0.400 0.000 2.554 1122 L HA 0.045 4.385 4.340 -0.001 0.000 0.226 1122 L C 0.423 177.275 176.870 -0.031 0.000 1.137 1122 L CA 0.228 54.918 54.840 -0.250 0.000 0.863 1122 L CB -0.805 40.880 42.059 -0.623 0.000 0.985 1122 L HN -0.192 nan 8.230 nan 0.000 0.451 1123 D N 1.403 121.835 120.400 0.052 0.000 2.451 1123 D HA 0.175 4.815 4.640 -0.001 0.000 0.254 1123 D C 1.231 177.622 176.300 0.153 0.000 1.204 1123 D CA 1.390 55.539 54.000 0.249 0.000 0.896 1123 D CB 1.140 42.053 40.800 0.189 0.000 1.136 1123 D HN 0.332 nan 8.370 nan 0.000 0.499 1124 G N 3.112 112.038 108.800 0.211 0.000 2.234 1124 G HA2 -0.342 3.618 3.960 -0.001 0.000 0.235 1124 G HA3 -0.342 3.618 3.960 -0.001 0.000 0.235 1124 G C 1.231 175.861 174.900 -0.450 0.000 0.997 1124 G CA 0.364 45.354 45.100 -0.183 0.000 0.623 1124 G HN 0.497 nan 8.290 nan 0.000 0.514 1125 K N -0.465 119.907 120.400 -0.047 0.000 2.168 1125 K HA 0.186 4.505 4.320 -0.001 0.000 0.201 1125 K C 0.467 177.090 176.600 0.039 0.000 1.049 1125 K CA 0.569 56.770 56.287 -0.143 0.000 0.974 1125 K CB 0.128 32.441 32.500 -0.312 0.000 0.792 1125 K HN 0.503 nan 8.250 nan 0.000 0.463 1126 H N 0.047 119.449 119.070 0.553 0.000 2.495 1126 H HA 0.216 4.771 4.556 -0.001 0.000 0.348 1126 H C -0.853 174.748 175.328 0.455 0.000 1.113 1126 H CA -0.809 55.570 56.048 0.551 0.000 1.195 1126 H CB 1.796 31.955 29.762 0.661 0.000 1.521 1126 H HN -0.232 nan 8.280 nan 0.000 0.509 1127 V N 4.476 124.567 119.914 0.296 0.000 2.381 1127 V HA -0.003 4.117 4.120 -0.001 0.000 0.257 1127 V C 0.543 176.717 176.094 0.135 0.000 1.057 1127 V CA -0.325 61.974 62.300 -0.002 0.000 1.013 1127 V CB 0.180 31.899 31.823 -0.175 0.000 1.069 1127 V HN 0.413 nan 8.190 nan 0.000 0.484 1128 V N 7.102 127.035 119.914 0.031 0.000 2.614 1128 V HA 0.235 4.355 4.120 -0.001 0.000 0.291 1128 V C 0.525 176.682 176.094 0.106 0.000 1.049 1128 V CA 0.157 62.409 62.300 -0.079 0.000 1.038 1128 V CB 0.648 32.322 31.823 -0.248 0.000 0.980 1128 V HN 0.924 nan 8.190 nan 0.000 0.481 1129 F N 1.209 121.055 119.950 -0.174 0.000 2.960 1129 F HA 0.794 5.321 4.527 -0.001 0.000 0.345 1129 F C 0.333 175.837 175.800 -0.493 0.000 1.147 1129 F CA -0.107 57.804 58.000 -0.148 0.000 1.099 1129 F CB 0.119 39.028 39.000 -0.150 0.000 1.219 1129 F HN 0.667 nan 8.300 nan 0.000 0.525 1130 G N 1.047 109.177 108.800 -1.117 0.000 2.349 1130 G HA2 0.494 4.454 3.960 -0.001 0.000 0.294 1130 G HA3 0.494 4.454 3.960 -0.001 0.000 0.294 1130 G C -2.268 172.080 174.900 -0.920 0.000 1.380 1130 G CA -0.713 43.474 45.100 -1.522 0.000 0.811 1130 G HN 0.353 nan 8.290 nan 0.000 0.519 1131 K N -0.543 119.468 120.400 -0.648 0.000 2.562 1131 K HA 0.500 4.819 4.320 -0.001 0.000 0.267 1131 K C -0.947 175.600 176.600 -0.088 0.000 0.938 1131 K CA -0.684 55.455 56.287 -0.247 0.000 0.840 1131 K CB 1.400 33.858 32.500 -0.071 0.000 1.390 1131 K HN 0.777 nan 8.250 nan 0.000 0.428 1132 V N 4.140 124.043 119.914 -0.019 0.000 2.475 1132 V HA -0.044 4.075 4.120 -0.001 0.000 0.292 1132 V C 1.669 177.682 176.094 -0.135 0.000 1.003 1132 V CA 0.584 62.804 62.300 -0.134 0.000 1.120 1132 V CB -0.025 31.710 31.823 -0.146 0.000 0.937 1132 V HN 0.798 nan 8.190 nan 0.000 0.476 1133 K N 3.078 123.378 120.400 -0.167 0.000 2.067 1133 K HA 0.096 4.416 4.320 -0.001 0.000 0.203 1133 K C 0.585 177.115 176.600 -0.116 0.000 1.048 1133 K CA 0.850 57.072 56.287 -0.108 0.000 0.954 1133 K CB 0.285 32.733 32.500 -0.087 0.000 0.737 1133 K HN 0.697 nan 8.250 nan 0.000 0.444 1134 E N -0.884 119.218 120.200 -0.163 0.000 2.393 1134 E HA 0.387 4.737 4.350 -0.001 0.000 0.273 1134 E C -0.385 176.108 176.600 -0.178 0.000 0.918 1134 E CA -0.348 55.967 56.400 -0.141 0.000 0.773 1134 E CB 2.117 31.742 29.700 -0.126 0.000 1.275 1134 E HN 0.309 nan 8.360 nan 0.000 0.451 1138 I N 1.829 122.350 120.570 -0.083 0.000 2.286 1138 I HA 0.025 4.194 4.170 -0.001 0.000 0.245 1138 I C 2.402 178.448 176.117 -0.119 0.000 1.104 1138 I CA 0.715 61.965 61.300 -0.083 0.000 1.397 1138 I CB -0.988 36.978 38.000 -0.056 0.000 1.072 1138 I HN -0.002 nan 8.210 nan 0.000 0.417 1139 V N 1.063 120.910 119.914 -0.111 0.000 2.287 1139 V HA -0.265 3.854 4.120 -0.001 0.000 0.248 1139 V C 2.386 178.398 176.094 -0.135 0.000 1.053 1139 V CA 1.761 63.992 62.300 -0.115 0.000 1.027 1139 V CB -0.744 31.040 31.823 -0.065 0.000 0.646 1139 V HN 0.415 nan 8.190 nan 0.000 0.447 1140 E N 0.086 120.216 120.200 -0.118 0.000 2.268 1140 E HA 0.027 4.377 4.350 -0.001 0.000 0.195 1140 E C 1.188 177.664 176.600 -0.206 0.000 0.995 1140 E CA 0.642 56.968 56.400 -0.123 0.000 0.836 1140 E CB -0.123 29.527 29.700 -0.084 0.000 0.763 1140 E HN 0.680 nan 8.360 nan 0.000 0.491 1144 R N 0.790 121.123 120.500 -0.278 0.000 2.303 1144 R HA -0.043 4.296 4.340 -0.001 0.000 0.225 1144 R C 0.747 177.059 176.300 0.019 0.000 1.114 1144 R CA 1.553 57.550 56.100 -0.173 0.000 1.007 1144 R CB -0.404 29.771 30.300 -0.208 0.000 0.861 1144 R HN 0.079 nan 8.270 nan 0.000 0.471 1145 F N 0.998 120.953 119.950 0.008 0.000 2.727 1145 F HA 0.395 4.922 4.527 -0.001 0.000 0.302 1145 F C 1.532 177.345 175.800 0.023 0.000 1.097 1145 F CA -0.730 57.278 58.000 0.013 0.000 1.330 1145 F CB -0.400 38.604 39.000 0.007 0.000 1.084 1145 F HN 0.065 nan 8.300 nan 0.000 0.578 1146 G N -0.542 108.350 108.800 0.152 0.000 2.588 1146 G HA2 0.400 4.359 3.960 -0.001 0.000 0.281 1146 G HA3 0.400 4.359 3.960 -0.001 0.000 0.281 1146 G C -0.019 174.941 174.900 0.100 0.000 1.236 1146 G CA -0.050 45.117 45.100 0.112 0.000 0.969 1146 G HN 0.196 nan 8.290 nan 0.000 0.504 1147 S N -1.876 113.876 115.700 0.087 0.000 2.841 1147 S HA 0.471 4.941 4.470 -0.001 0.000 0.274 1147 S C 1.408 176.050 174.600 0.070 0.000 1.044 1147 S CA -0.653 57.591 58.200 0.074 0.000 0.952 1147 S CB 0.930 64.171 63.200 0.068 0.000 1.331 1147 S HN 0.398 nan 8.310 nan 0.000 0.610 1148 R N 1.714 122.249 120.500 0.059 0.000 2.087 1148 R HA 0.190 4.529 4.340 -0.001 0.000 0.213 1148 R C 1.504 177.836 176.300 0.054 0.000 1.137 1148 R CA 1.183 57.314 56.100 0.051 0.000 1.022 1148 R CB -1.665 28.655 30.300 0.035 0.000 0.920 1148 R HN 0.842 nan 8.270 nan 0.000 0.451 1149 N N 0.288 119.018 118.700 0.050 0.000 2.383 1149 N HA 0.032 4.772 4.740 -0.001 0.000 0.192 1149 N C 0.649 176.198 175.510 0.065 0.000 1.141 1149 N CA 0.672 53.752 53.050 0.050 0.000 0.851 1149 N CB 0.624 39.135 38.487 0.040 0.000 0.976 1149 N HN 0.290 nan 8.380 nan 0.000 0.465 1150 G N 1.028 109.872 108.800 0.074 0.000 2.232 1150 G HA2 -0.326 3.634 3.960 -0.001 0.000 0.226 1150 G HA3 -0.326 3.634 3.960 -0.001 0.000 0.226 1150 G C 0.187 175.134 174.900 0.078 0.000 0.996 1150 G CA 0.172 45.318 45.100 0.077 0.000 0.626 1150 G HN 0.534 nan 8.290 nan 0.000 0.509 1151 K N 2.051 122.496 120.400 0.075 0.000 2.455 1151 K HA 0.444 4.763 4.320 -0.001 0.000 0.269 1151 K C 0.597 177.248 176.600 0.086 0.000 0.972 1151 K CA 1.105 57.439 56.287 0.078 0.000 0.938 1151 K CB 0.260 32.799 32.500 0.064 0.000 0.931 1151 K HN 0.679 nan 8.250 nan 0.000 0.507 1152 T N 0.297 114.906 114.554 0.091 0.000 2.847 1152 T HA 0.310 4.660 4.350 -0.001 0.000 0.291 1152 T C 0.772 175.519 174.700 0.078 0.000 0.998 1152 T CA -0.314 61.847 62.100 0.102 0.000 0.967 1152 T CB 1.426 70.369 68.868 0.125 0.000 0.954 1152 T HN 0.524 nan 8.240 nan 0.000 0.441 1153 S N 3.791 119.533 115.700 0.071 0.000 2.349 1153 S HA -0.033 4.437 4.470 -0.001 0.000 0.216 1153 S C 0.750 175.350 174.600 0.001 0.000 1.033 1153 S CA 0.493 58.712 58.200 0.030 0.000 1.021 1153 S CB -0.607 62.605 63.200 0.021 0.000 0.968 1153 S HN 0.791 nan 8.310 nan 0.000 0.426 1154 K N 1.587 121.968 120.400 -0.032 0.000 2.154 1154 K HA 0.353 4.673 4.320 -0.001 0.000 0.264 1154 K C -0.333 176.277 176.600 0.016 0.000 1.008 1154 K CA -0.424 55.815 56.287 -0.080 0.000 0.937 1154 K CB 0.670 32.996 32.500 -0.290 0.000 1.002 1154 K HN 0.143 nan 8.250 nan 0.000 0.469 1155 K N 3.102 123.512 120.400 0.017 0.000 2.262 1155 K HA 0.165 4.484 4.320 -0.001 0.000 0.282 1155 K C -0.690 175.966 176.600 0.094 0.000 1.066 1155 K CA -0.530 55.795 56.287 0.064 0.000 0.901 1155 K CB 0.488 33.015 32.500 0.045 0.000 1.089 1155 K HN 0.404 nan 8.250 nan 0.000 0.476 1156 I N 4.225 124.887 120.570 0.153 0.000 2.312 1156 I HA 0.186 4.356 4.170 -0.001 0.000 0.291 1156 I C 0.220 176.480 176.117 0.237 0.000 1.031 1156 I CA -0.214 61.196 61.300 0.183 0.000 1.293 1156 I CB 0.866 38.965 38.000 0.165 0.000 1.403 1156 I HN 0.574 nan 8.210 nan 0.000 0.484 1157 T N 6.795 121.464 114.554 0.191 0.000 2.907 1157 T HA 0.577 4.926 4.350 -0.001 0.000 0.292 1157 T C 0.337 175.144 174.700 0.179 0.000 1.043 1157 T CA -0.443 61.763 62.100 0.177 0.000 1.003 1157 T CB 2.109 71.032 68.868 0.092 0.000 1.084 1157 T HN 0.259 nan 8.240 nan 0.000 0.483 1158 I N 2.881 123.523 120.570 0.121 0.000 2.243 1158 I HA 0.213 4.383 4.170 -0.001 0.000 0.297 1158 I C 1.590 177.739 176.117 0.054 0.000 1.161 1158 I CA -0.372 60.957 61.300 0.049 0.000 1.298 1158 I CB 0.496 38.375 38.000 -0.202 0.000 1.475 1158 I HN 0.835 nan 8.210 nan 0.000 0.561 1159 A N 4.284 127.163 122.820 0.099 0.000 1.908 1159 A HA -0.163 4.156 4.320 -0.001 0.000 0.218 1159 A C 0.751 178.384 177.584 0.082 0.000 1.181 1159 A CA 1.605 53.693 52.037 0.085 0.000 0.627 1159 A CB -0.142 18.918 19.000 0.100 0.000 0.818 1159 A HN 0.682 nan 8.150 nan 0.000 0.445 1160 D N -3.652 116.819 120.400 0.118 0.000 2.663 1160 D HA 0.479 5.119 4.640 -0.001 0.000 0.233 1160 D C -1.160 175.195 176.300 0.093 0.000 1.240 1160 D CA 0.124 54.187 54.000 0.106 0.000 0.774 1160 D CB 1.507 42.402 40.800 0.159 0.000 1.443 1160 D HN 0.548 nan 8.370 nan 0.000 0.441 1161 C N 0.928 120.174 119.300 -0.090 0.000 3.239 1161 C HA 1.138 5.597 4.460 -0.001 0.000 0.317 1161 C C 0.195 174.836 174.990 -0.582 0.000 1.310 1161 C CA -0.041 58.741 59.018 -0.393 0.000 1.371 1161 C CB 1.080 28.837 27.740 0.028 0.000 1.714 1161 C HN 0.869 nan 8.230 nan 0.000 0.473 1162 G N 0.250 108.456 108.800 -0.990 0.000 2.427 1162 G HA2 0.544 4.504 3.960 -0.001 0.000 0.306 1162 G HA3 0.544 4.504 3.960 -0.001 0.000 0.306 1162 G C -2.408 172.327 174.900 -0.273 0.000 1.280 1162 G CA -0.416 44.392 45.100 -0.486 0.000 0.837 1162 G HN 1.089 nan 8.290 nan 0.000 0.482 1163 Q N -0.743 119.053 119.800 -0.007 0.000 2.309 1163 Q HA 0.701 5.040 4.340 -0.001 0.000 0.264 1163 Q C -0.252 175.862 176.000 0.189 0.000 1.008 1163 Q CA -0.718 55.144 55.803 0.098 0.000 0.853 1163 Q CB 1.748 30.512 28.738 0.043 0.000 1.314 1163 Q HN 0.412 nan 8.270 nan 0.000 0.448 1164 L N 1.618 122.961 121.223 0.200 0.000 2.749 1164 L HA 0.466 4.806 4.340 -0.001 0.000 0.242 1164 L C 0.471 177.388 176.870 0.078 0.000 1.103 1164 L CA 0.177 55.105 54.840 0.147 0.000 0.906 1164 L CB 0.732 42.868 42.059 0.130 0.000 1.228 1164 L HN 0.700 nan 8.230 nan 0.000 0.517 1165 E N 0.000 120.242 120.200 0.070 0.000 2.725 1165 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 1165 E CA 0.000 56.427 56.400 0.045 0.000 0.976 1165 E CB 0.000 29.721 29.700 0.034 0.000 0.812 1165 E HN 0.000 nan 8.360 nan 0.000 0.440