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_E 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 0.000 176.119 176.094 0.042 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 0.028 0.000 1.184 1003 N N 4.028 122.760 118.700 0.054 0.000 2.427 1003 N HA 0.437 5.177 4.740 -0.000 0.000 0.269 1003 N C -2.634 172.909 175.510 0.056 0.000 1.235 1003 N CA -0.930 52.163 53.050 0.073 0.000 0.934 1003 N CB 0.813 39.364 38.487 0.107 0.000 1.121 1003 N HN 0.419 nan 8.380 nan 0.000 0.480 1004 P HA 0.057 nan 4.420 nan 0.000 0.265 1004 P C -0.801 176.524 177.300 0.042 0.000 1.193 1004 P CA 0.185 63.312 63.100 0.046 0.000 0.765 1004 P CB 0.573 32.304 31.700 0.051 0.000 0.823 1005 T N 2.551 117.140 114.554 0.058 0.000 2.791 1005 T HA 0.483 4.833 4.350 -0.000 0.000 0.288 1005 T C -0.002 174.774 174.700 0.127 0.000 0.999 1005 T CA -0.482 61.661 62.100 0.072 0.000 0.952 1005 T CB 0.558 69.462 68.868 0.061 0.000 0.938 1005 T HN 0.243 nan 8.240 nan 0.000 0.444 1006 V N 1.207 121.216 119.914 0.158 0.000 3.158 1006 V HA 1.032 5.152 4.120 -0.000 0.000 0.315 1006 V C -0.968 175.288 176.094 0.269 0.000 1.148 1006 V CA -1.394 61.016 62.300 0.182 0.000 1.042 1006 V CB 1.738 33.654 31.823 0.154 0.000 1.101 1006 V HN 0.806 nan 8.190 nan 0.000 0.448 1007 F N -1.135 118.882 119.950 0.112 0.000 2.662 1007 F HA 0.915 5.442 4.527 -0.000 0.000 0.312 1007 F C -2.053 173.913 175.800 0.277 0.000 1.113 1007 F CA -1.381 56.650 58.000 0.052 0.000 0.951 1007 F CB 1.701 40.709 39.000 0.013 0.000 1.344 1007 F HN 0.442 nan 8.300 nan 0.000 0.462 1008 F N 1.203 121.412 119.950 0.432 0.000 2.529 1008 F HA 0.377 4.904 4.527 -0.000 0.000 0.320 1008 F C -0.639 175.384 175.800 0.372 0.000 1.118 1008 F CA -1.505 56.710 58.000 0.359 0.000 0.915 1008 F CB 1.746 41.027 39.000 0.467 0.000 1.161 1008 F HN 0.466 nan 8.300 nan 0.000 0.445 1009 D N 4.418 125.135 120.400 0.528 0.000 2.396 1009 D HA 0.266 4.906 4.640 -0.000 0.000 0.225 1009 D C -0.001 176.457 176.300 0.263 0.000 1.121 1009 D CA -0.067 54.146 54.000 0.355 0.000 0.853 1009 D CB 1.341 42.331 40.800 0.317 0.000 1.043 1009 D HN 0.110 nan 8.370 nan 0.000 0.500 1010 I N 1.885 122.586 120.570 0.217 0.000 2.395 1010 I HA 0.359 4.529 4.170 -0.000 0.000 0.289 1010 I C 0.608 176.798 176.117 0.122 0.000 1.023 1010 I CA -0.786 60.612 61.300 0.164 0.000 1.350 1010 I CB 0.746 38.810 38.000 0.108 0.000 1.409 1010 I HN 0.222 nan 8.210 nan 0.000 0.507 1011 A N 6.661 129.551 122.820 0.117 0.000 2.356 1011 A HA 0.690 5.010 4.320 -0.000 0.000 0.310 1011 A C -0.827 176.811 177.584 0.091 0.000 1.075 1011 A CA -0.519 51.575 52.037 0.094 0.000 0.746 1011 A CB 1.459 20.509 19.000 0.083 0.000 1.221 1011 A HN 0.390 nan 8.150 nan 0.000 0.443 1012 V N 2.987 122.951 119.914 0.083 0.000 2.333 1012 V HA 0.342 4.462 4.120 -0.000 0.000 0.274 1012 V C -0.190 175.909 176.094 0.009 0.000 1.028 1012 V CA -0.075 62.263 62.300 0.063 0.000 0.851 1012 V CB 0.537 32.422 31.823 0.103 0.000 1.000 1012 V HN 1.008 nan 8.190 nan 0.000 0.456 1013 D N 4.446 124.845 120.400 -0.003 0.000 2.945 1013 D HA -0.190 4.450 4.640 -0.000 0.000 0.225 1013 D C 1.340 177.642 176.300 0.003 0.000 1.158 1013 D CA 1.969 55.960 54.000 -0.015 0.000 0.805 1013 D CB -1.204 39.567 40.800 -0.048 0.000 1.098 1013 D HN 1.301 nan 8.370 nan 0.000 0.426 1014 G N -0.214 108.599 108.800 0.022 0.000 2.217 1014 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.246 1014 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.246 1014 G C 0.089 175.008 174.900 0.032 0.000 0.990 1014 G CA 0.360 45.476 45.100 0.027 0.000 0.627 1014 G HN 0.580 nan 8.290 nan 0.000 0.522 1015 E N 2.502 122.721 120.200 0.031 0.000 2.130 1015 E HA 0.393 4.743 4.350 -0.000 0.000 0.284 1015 E C -2.109 174.521 176.600 0.051 0.000 1.018 1015 E CA -2.162 54.259 56.400 0.035 0.000 0.817 1015 E CB 0.985 30.702 29.700 0.027 0.000 1.078 1015 E HN 0.211 nan 8.360 nan 0.000 0.396 1016 P HA -0.112 nan 4.420 nan 0.000 0.260 1016 P C 0.105 177.441 177.300 0.059 0.000 1.185 1016 P CA 0.186 63.322 63.100 0.061 0.000 0.763 1016 P CB 0.893 32.625 31.700 0.054 0.000 0.776 1017 L N 3.924 125.188 121.223 0.068 0.000 2.189 1017 L HA 0.464 4.804 4.340 -0.000 0.000 0.199 1017 L C 0.885 177.781 176.870 0.042 0.000 1.074 1017 L CA 1.930 56.808 54.840 0.063 0.000 0.783 1017 L CB -0.440 41.666 42.059 0.078 0.000 0.955 1017 L HN 0.637 nan 8.230 nan 0.000 0.460 1018 G N -0.915 107.914 108.800 0.048 0.000 2.328 1018 G HA2 0.292 4.252 3.960 -0.000 0.000 0.295 1018 G HA3 0.292 4.252 3.960 -0.000 0.000 0.295 1018 G C -1.718 173.212 174.900 0.051 0.000 1.413 1018 G CA -0.771 44.346 45.100 0.029 0.000 0.817 1018 G HN 0.197 nan 8.290 nan 0.000 0.546 1019 R N -0.863 119.650 120.500 0.022 0.000 2.604 1019 R HA 0.735 5.075 4.340 -0.000 0.000 0.287 1019 R C -1.395 174.897 176.300 -0.013 0.000 0.970 1019 R CA -0.704 55.424 56.100 0.048 0.000 0.946 1019 R CB 1.945 32.227 30.300 -0.029 0.000 1.127 1019 R HN 0.758 nan 8.270 nan 0.000 0.473 1020 V N 4.428 124.343 119.914 0.002 0.000 2.447 1020 V HA 0.383 4.503 4.120 -0.000 0.000 0.292 1020 V C -0.805 175.022 176.094 -0.444 0.000 1.021 1020 V CA -0.309 61.858 62.300 -0.222 0.000 0.850 1020 V CB 1.701 33.383 31.823 -0.234 0.000 1.005 1020 V HN 0.980 nan 8.190 nan 0.000 0.426 1021 S N 6.548 121.985 115.700 -0.439 0.000 2.654 1021 S HA 0.855 5.325 4.470 -0.000 0.000 0.283 1021 S C -0.829 173.347 174.600 -0.706 0.000 1.180 1021 S CA -0.468 57.495 58.200 -0.395 0.000 1.021 1021 S CB 1.515 64.641 63.200 -0.124 0.000 1.018 1021 S HN 0.560 nan 8.310 nan 0.000 0.532 1022 F N -0.226 119.630 119.950 -0.156 0.000 2.603 1022 F HA 0.563 5.090 4.527 -0.000 0.000 0.317 1022 F C 0.219 175.876 175.800 -0.239 0.000 1.066 1022 F CA -0.880 56.958 58.000 -0.270 0.000 0.941 1022 F CB 1.856 40.590 39.000 -0.445 0.000 1.291 1022 F HN 0.698 nan 8.300 nan 0.000 0.472 1023 E N 2.486 122.612 120.200 -0.124 0.000 2.158 1023 E HA 0.511 4.861 4.350 -0.000 0.000 0.271 1023 E C -1.676 174.635 176.600 -0.482 0.000 0.911 1023 E CA -0.534 55.753 56.400 -0.188 0.000 0.767 1023 E CB 1.163 30.808 29.700 -0.091 0.000 1.120 1023 E HN 0.594 nan 8.360 nan 0.000 0.405 1024 L N 4.879 125.931 121.223 -0.285 0.000 2.265 1024 L HA 0.354 4.694 4.340 -0.000 0.000 0.289 1024 L C -0.509 176.294 176.870 -0.112 0.000 1.033 1024 L CA -0.911 53.751 54.840 -0.296 0.000 0.814 1024 L CB 0.432 42.467 42.059 -0.040 0.000 1.203 1024 L HN 0.566 nan 8.230 nan 0.000 0.423 1025 F N 2.416 122.371 119.950 0.009 0.000 2.651 1025 F HA 0.177 4.704 4.527 -0.000 0.000 0.347 1025 F C 1.344 177.170 175.800 0.043 0.000 1.284 1025 F CA -0.609 57.398 58.000 0.012 0.000 1.175 1025 F CB -0.328 38.663 39.000 -0.014 0.000 1.542 1025 F HN 0.576 nan 8.300 nan 0.000 0.661 1026 A N 1.028 123.961 122.820 0.189 0.000 2.119 1026 A HA -0.105 4.215 4.320 -0.000 0.000 0.216 1026 A C 1.832 179.477 177.584 0.102 0.000 1.152 1026 A CA 0.999 53.111 52.037 0.125 0.000 0.708 1026 A CB -0.454 18.599 19.000 0.089 0.000 0.805 1026 A HN 0.544 nan 8.150 nan 0.000 0.460 1027 D N -0.711 119.753 120.400 0.107 0.000 2.363 1027 D HA -0.013 4.627 4.640 -0.000 0.000 0.226 1027 D C 1.246 177.578 176.300 0.054 0.000 1.020 1027 D CA 0.878 54.917 54.000 0.065 0.000 0.892 1027 D CB 0.043 40.872 40.800 0.048 0.000 0.900 1027 D HN 0.478 nan 8.370 nan 0.000 0.531 1028 K N -0.642 119.808 120.400 0.083 0.000 2.424 1028 K HA 0.185 4.505 4.320 -0.000 0.000 0.200 1028 K C -0.129 176.515 176.600 0.072 0.000 1.279 1028 K CA 0.256 56.581 56.287 0.063 0.000 0.918 1028 K CB 1.846 34.376 32.500 0.051 0.000 1.287 1028 K HN -0.052 nan 8.250 nan 0.000 0.502 1029 V N 2.138 122.121 119.914 0.114 0.000 2.320 1029 V HA 0.209 4.329 4.120 -0.000 0.000 0.257 1029 V C -2.485 173.671 176.094 0.104 0.000 0.996 1029 V CA -1.429 60.935 62.300 0.106 0.000 0.928 1029 V CB 0.713 32.628 31.823 0.153 0.000 1.169 1029 V HN -0.044 nan 8.190 nan 0.000 0.475 1030 P HA -0.177 nan 4.420 nan 0.000 0.212 1030 P C 1.784 179.115 177.300 0.051 0.000 1.178 1030 P CA 1.488 64.622 63.100 0.057 0.000 0.915 1030 P CB 0.343 32.063 31.700 0.032 0.000 0.788 1031 K N -1.026 119.387 120.400 0.022 0.000 2.152 1031 K HA -0.120 4.200 4.320 -0.000 0.000 0.206 1031 K C 1.719 178.338 176.600 0.031 0.000 1.048 1031 K CA 1.876 58.148 56.287 -0.027 0.000 0.933 1031 K CB -0.487 31.913 32.500 -0.165 0.000 0.721 1031 K HN 0.094 nan 8.250 nan 0.000 0.447 1032 T N 0.153 114.773 114.554 0.111 0.000 2.851 1032 T HA 0.002 4.352 4.350 -0.000 0.000 0.262 1032 T C 1.849 176.524 174.700 -0.040 0.000 1.043 1032 T CA 0.972 63.140 62.100 0.113 0.000 1.140 1032 T CB -0.172 68.729 68.868 0.055 0.000 0.872 1032 T HN 0.354 nan 8.240 nan 0.000 0.446 1033 A N 1.857 124.711 122.820 0.057 0.000 1.855 1033 A HA -0.098 4.222 4.320 -0.000 0.000 0.215 1033 A C 2.240 179.880 177.584 0.093 0.000 1.191 1033 A CA 1.909 54.015 52.037 0.114 0.000 0.613 1033 A CB -0.717 18.363 19.000 0.134 0.000 0.829 1033 A HN 0.437 nan 8.150 nan 0.000 0.442 1034 E N 0.697 120.935 120.200 0.063 0.000 2.097 1034 E HA -0.244 4.106 4.350 -0.000 0.000 0.196 1034 E C 1.789 178.371 176.600 -0.030 0.000 1.000 1034 E CA 1.910 58.325 56.400 0.026 0.000 0.804 1034 E CB -0.476 29.244 29.700 0.033 0.000 0.740 1034 E HN 0.598 nan 8.360 nan 0.000 0.454 1035 N N -0.896 117.785 118.700 -0.032 0.000 2.069 1035 N HA -0.174 4.566 4.740 -0.000 0.000 0.191 1035 N C 1.595 177.072 175.510 -0.054 0.000 1.031 1035 N CA 1.556 54.528 53.050 -0.131 0.000 0.852 1035 N CB -0.556 37.887 38.487 -0.074 0.000 1.018 1035 N HN 0.278 nan 8.380 nan 0.000 0.423 1036 F N 1.298 121.203 119.950 -0.076 0.000 2.186 1036 F HA 0.033 4.560 4.527 -0.000 0.000 0.299 1036 F C 2.555 178.367 175.800 0.020 0.000 1.090 1036 F CA 1.112 59.136 58.000 0.039 0.000 1.307 1036 F CB -0.231 38.800 39.000 0.052 0.000 1.019 1036 F HN 0.014 nan 8.300 nan 0.000 0.489 1037 R N 0.387 120.981 120.500 0.155 0.000 2.075 1037 R HA -0.130 4.210 4.340 -0.000 0.000 0.232 1037 R C 2.294 178.532 176.300 -0.104 0.000 1.126 1037 R CA 1.335 57.468 56.100 0.054 0.000 0.963 1037 R CB -0.665 29.666 30.300 0.053 0.000 0.858 1037 R HN 0.333 nan 8.270 nan 0.000 0.435 1038 A N 1.089 123.813 122.820 -0.160 0.000 1.933 1038 A HA -0.094 4.226 4.320 -0.000 0.000 0.218 1038 A C 2.191 179.539 177.584 -0.392 0.000 1.175 1038 A CA 1.109 52.991 52.037 -0.258 0.000 0.628 1038 A CB -0.375 18.453 19.000 -0.287 0.000 0.814 1038 A HN 0.351 nan 8.150 nan 0.000 0.444 1039 L N -0.788 120.150 121.223 -0.475 0.000 2.240 1039 L HA -0.056 4.284 4.340 -0.000 0.000 0.211 1039 L C 2.642 179.075 176.870 -0.729 0.000 1.106 1039 L CA 1.000 55.381 54.840 -0.765 0.000 0.793 1039 L CB -0.255 41.188 42.059 -1.027 0.000 0.927 1039 L HN 0.263 nan 8.230 nan 0.000 0.446 1040 S N -0.575 114.861 115.700 -0.440 0.000 2.402 1040 S HA -0.141 4.329 4.470 -0.000 0.000 0.229 1040 S C 2.023 176.506 174.600 -0.195 0.000 1.021 1040 S CA 1.787 59.885 58.200 -0.170 0.000 0.974 1040 S CB -0.263 62.898 63.200 -0.066 0.000 0.800 1040 S HN 0.627 nan 8.310 nan 0.000 0.484 1041 T N -1.614 112.803 114.554 -0.228 0.000 3.081 1041 T HA 0.338 4.688 4.350 -0.000 0.000 0.255 1041 T C 1.569 176.128 174.700 -0.235 0.000 1.113 1041 T CA 0.818 62.801 62.100 -0.195 0.000 1.082 1041 T CB -0.133 68.645 68.868 -0.150 0.000 0.939 1041 T HN 0.498 nan 8.240 nan 0.000 0.506 1042 G N 2.632 111.227 108.800 -0.341 0.000 2.166 1042 G HA2 -0.389 3.571 3.960 -0.000 0.000 0.260 1042 G HA3 -0.389 3.571 3.960 -0.000 0.000 0.260 1042 G C 0.695 175.380 174.900 -0.357 0.000 0.986 1042 G CA 0.746 45.612 45.100 -0.391 0.000 0.683 1042 G HN 0.819 nan 8.290 nan 0.000 0.527 1043 E N -0.367 119.643 120.200 -0.318 0.000 2.273 1043 E HA -0.177 4.173 4.350 -0.000 0.000 0.198 1043 E C 1.906 178.338 176.600 -0.280 0.000 1.002 1043 E CA 1.251 57.500 56.400 -0.252 0.000 0.828 1043 E CB -0.122 29.454 29.700 -0.207 0.000 0.747 1043 E HN 0.359 nan 8.360 nan 0.000 0.491 1044 K N -0.230 119.900 120.400 -0.450 0.000 2.361 1044 K HA 0.103 4.423 4.320 -0.000 0.000 0.196 1044 K C 1.419 177.854 176.600 -0.274 0.000 1.039 1044 K CA 0.875 56.902 56.287 -0.432 0.000 1.001 1044 K CB 0.761 32.820 32.500 -0.734 0.000 0.795 1044 K HN 0.409 nan 8.250 nan 0.000 0.495 1045 G N 1.057 109.666 108.800 -0.319 0.000 2.175 1045 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.182 1045 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.182 1045 G C -0.111 174.802 174.900 0.022 0.000 1.003 1045 G CA -0.044 45.014 45.100 -0.070 0.000 0.666 1045 G HN 0.258 nan 8.290 nan 0.000 0.506 1046 F N -2.113 117.655 119.950 -0.303 0.000 2.719 1046 F HA 0.837 5.364 4.527 -0.000 0.000 0.309 1046 F C 0.359 175.679 175.800 -0.800 0.000 1.138 1046 F CA -0.587 57.126 58.000 -0.479 0.000 0.943 1046 F CB 0.903 39.656 39.000 -0.412 0.000 1.304 1046 F HN 1.216 nan 8.300 nan 0.000 0.445 1047 G N 0.356 108.526 108.800 -1.049 0.000 2.404 1047 G HA2 0.150 4.110 3.960 -0.000 0.000 0.253 1047 G HA3 0.150 4.110 3.960 -0.000 0.000 0.253 1047 G C -1.143 173.326 174.900 -0.718 0.000 1.253 1047 G CA -0.278 44.062 45.100 -1.267 0.000 0.917 1047 G HN 0.655 nan 8.290 nan 0.000 0.480 1048 Y N 0.858 121.001 120.300 -0.261 0.000 2.509 1048 Y HA 0.256 4.806 4.550 -0.000 0.000 0.293 1048 Y C 1.835 177.650 175.900 -0.141 0.000 1.133 1048 Y CA 0.483 58.507 58.100 -0.128 0.000 1.283 1048 Y CB -0.110 38.227 38.460 -0.204 0.000 1.001 1048 Y HN 0.264 nan 8.280 nan 0.000 0.555 1049 K N 0.628 121.011 120.400 -0.029 0.000 2.419 1049 K HA 0.230 4.550 4.320 -0.000 0.000 0.282 1049 K C 1.076 177.684 176.600 0.013 0.000 1.056 1049 K CA 1.000 57.277 56.287 -0.017 0.000 1.035 1049 K CB -0.310 32.163 32.500 -0.045 0.000 0.921 1049 K HN 0.530 nan 8.250 nan 0.000 0.472 1050 G N 2.271 111.089 108.800 0.029 0.000 2.254 1050 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.225 1050 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.225 1050 G C 0.080 175.001 174.900 0.034 0.000 1.003 1050 G CA 0.209 45.329 45.100 0.034 0.000 0.622 1050 G HN 0.801 nan 8.290 nan 0.000 0.507 1051 S N 0.262 116.007 115.700 0.074 0.000 2.593 1051 S HA 0.595 5.065 4.470 -0.000 0.000 0.269 1051 S C 0.884 175.505 174.600 0.035 0.000 1.334 1051 S CA 0.344 58.599 58.200 0.091 0.000 1.015 1051 S CB 1.352 64.686 63.200 0.223 0.000 0.912 1051 S HN 1.857 nan 8.310 nan 0.000 0.541 1052 C N 0.269 119.588 119.300 0.031 0.000 2.710 1052 C HA 0.826 5.286 4.460 -0.000 0.000 0.367 1052 C C -0.514 174.505 174.990 0.049 0.000 1.315 1052 C CA -1.270 57.811 59.018 0.106 0.000 1.764 1052 C CB -0.305 27.495 27.740 0.100 0.000 2.182 1052 C HN 0.741 nan 8.230 nan 0.000 0.491 1053 F N 2.084 122.060 119.950 0.042 0.000 2.384 1053 F HA 0.307 4.834 4.527 -0.000 0.000 0.359 1053 F C 2.121 177.905 175.800 -0.027 0.000 1.143 1053 F CA -0.328 57.660 58.000 -0.020 0.000 1.216 1053 F CB -0.234 38.770 39.000 0.006 0.000 1.512 1053 F HN 0.771 nan 8.300 nan 0.000 0.573 1054 H N 1.334 120.440 119.070 0.060 0.000 2.518 1054 H HA -0.026 4.530 4.556 -0.000 0.000 0.289 1054 H C 0.426 175.798 175.328 0.073 0.000 1.051 1054 H CA 0.650 56.733 56.048 0.059 0.000 1.280 1054 H CB 0.292 30.068 29.762 0.024 0.000 1.380 1054 H HN 0.439 nan 8.280 nan 0.000 0.566 1055 R N 0.727 121.032 120.500 -0.325 0.000 2.539 1055 R HA 0.468 4.808 4.340 -0.000 0.000 0.295 1055 R C -1.701 174.569 176.300 -0.051 0.000 1.138 1055 R CA -0.400 55.605 56.100 -0.157 0.000 0.936 1055 R CB 0.926 31.085 30.300 -0.234 0.000 1.182 1055 R HN 0.114 nan 8.270 nan 0.000 0.459 1056 I N 6.273 126.868 120.570 0.041 0.000 2.439 1056 I HA 0.390 4.560 4.170 -0.000 0.000 0.285 1056 I C -0.348 175.819 176.117 0.084 0.000 1.021 1056 I CA -0.720 60.621 61.300 0.069 0.000 1.091 1056 I CB 2.119 40.171 38.000 0.086 0.000 1.242 1056 I HN 0.483 nan 8.210 nan 0.000 0.439 1057 I N 7.839 128.472 120.570 0.105 0.000 2.405 1057 I HA 0.317 4.487 4.170 -0.000 0.000 0.280 1057 I C -2.340 173.881 176.117 0.173 0.000 1.027 1057 I CA -1.974 59.424 61.300 0.163 0.000 1.161 1057 I CB 1.446 39.614 38.000 0.279 0.000 1.300 1057 I HN 0.182 nan 8.210 nan 0.000 0.463 1058 P HA -0.041 nan 4.420 nan 0.000 0.261 1058 P C 0.996 178.378 177.300 0.137 0.000 1.165 1058 P CA 1.027 64.186 63.100 0.098 0.000 0.759 1058 P CB 0.492 32.232 31.700 0.067 0.000 0.772 1059 G N 1.315 110.193 108.800 0.130 0.000 2.205 1059 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.261 1059 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.261 1059 G C -0.014 175.054 174.900 0.281 0.000 0.980 1059 G CA -0.119 45.077 45.100 0.161 0.000 0.632 1059 G HN 0.527 nan 8.290 nan 0.000 0.533 1063 Q N 1.587 121.444 119.800 0.096 0.000 2.282 1063 Q HA 0.733 5.073 4.340 -0.000 0.000 0.260 1063 Q C 0.205 175.868 176.000 -0.562 0.000 0.964 1063 Q CA 0.104 55.787 55.803 -0.199 0.000 0.880 1063 Q CB 1.825 30.387 28.738 -0.294 0.000 1.286 1063 Q HN 1.020 nan 8.270 nan 0.000 0.445 1064 G N 0.261 108.444 108.800 -1.028 0.000 2.871 1064 G HA2 0.545 4.505 3.960 -0.000 0.000 0.282 1064 G HA3 0.545 4.505 3.960 -0.000 0.000 0.282 1064 G C 0.195 174.454 174.900 -1.069 0.000 1.212 1064 G CA -0.052 44.346 45.100 -1.170 0.000 0.812 1064 G HN 1.081 nan 8.290 nan 0.000 0.547 1065 G N -0.648 107.710 108.800 -0.737 0.000 2.199 1065 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.254 1065 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.254 1065 G C 0.215 175.224 174.900 0.182 0.000 0.982 1065 G CA 0.822 45.882 45.100 -0.068 0.000 0.632 1065 G HN 0.909 nan 8.290 nan 0.000 0.529 1066 D N 0.931 121.347 120.400 0.026 0.000 2.483 1066 D HA 0.455 5.095 4.640 -0.000 0.000 0.220 1066 D C 1.500 177.822 176.300 0.038 0.000 1.173 1066 D CA -0.802 53.142 54.000 -0.093 0.000 0.964 1066 D CB -0.718 39.949 40.800 -0.221 0.000 1.046 1066 D HN 0.348 nan 8.370 nan 0.000 0.517 1067 F N 0.735 120.757 119.950 0.120 0.000 2.789 1067 F HA 0.121 4.648 4.527 -0.000 0.000 0.300 1067 F C 1.746 177.501 175.800 -0.076 0.000 1.132 1067 F CA 0.400 58.488 58.000 0.146 0.000 1.404 1067 F CB -0.587 38.512 39.000 0.166 0.000 1.114 1067 F HN 0.150 nan 8.300 nan 0.000 0.584 1068 T N -1.669 112.652 114.554 -0.389 0.000 3.053 1068 T HA 0.176 4.526 4.350 -0.000 0.000 0.236 1068 T C 1.788 176.144 174.700 -0.572 0.000 0.996 1068 T CA 0.303 62.176 62.100 -0.378 0.000 1.185 1068 T CB -0.195 68.472 68.868 -0.335 0.000 0.892 1068 T HN 0.121 nan 8.240 nan 0.000 0.432 1069 R N 0.094 120.298 120.500 -0.494 0.000 2.254 1069 R HA 0.359 4.699 4.340 -0.000 0.000 0.195 1069 R C 0.507 176.596 176.300 -0.353 0.000 0.957 1069 R CA 0.513 56.380 56.100 -0.388 0.000 1.024 1069 R CB -0.699 29.455 30.300 -0.243 0.000 0.952 1069 R HN 0.770 nan 8.270 nan 0.000 0.484 1070 H N -1.245 117.733 119.070 -0.154 0.000 3.329 1070 H HA -0.183 4.373 4.556 -0.000 0.000 0.245 1070 H C -0.360 174.807 175.328 -0.269 0.000 1.099 1070 H CA 1.014 56.971 56.048 -0.152 0.000 1.186 1070 H CB -1.453 28.283 29.762 -0.044 0.000 1.243 1070 H HN 0.388 nan 8.280 nan 0.000 0.319 1071 N N -0.405 118.121 118.700 -0.290 0.000 2.497 1071 N HA 0.300 5.040 4.740 -0.000 0.000 0.284 1071 N C 1.117 176.364 175.510 -0.439 0.000 1.459 1071 N CA 0.237 53.098 53.050 -0.316 0.000 0.899 1071 N CB 0.787 39.214 38.487 -0.101 0.000 1.316 1071 N HN 0.468 nan 8.380 nan 0.000 0.500 1072 G N -0.912 107.370 108.800 -0.863 0.000 2.168 1072 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.263 1072 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.263 1072 G C 0.749 175.553 174.900 -0.159 0.000 0.977 1072 G CA 0.967 45.852 45.100 -0.358 0.000 0.659 1072 G HN 0.440 nan 8.290 nan 0.000 0.533 1073 T N -0.953 113.485 114.554 -0.193 0.000 2.990 1073 T HA 0.453 4.803 4.350 -0.000 0.000 0.249 1073 T C 1.723 176.336 174.700 -0.144 0.000 1.039 1073 T CA 1.561 63.585 62.100 -0.127 0.000 1.036 1073 T CB 0.192 68.996 68.868 -0.107 0.000 0.994 1073 T HN 0.835 nan 8.240 nan 0.000 0.489 1074 G N -0.134 108.543 108.800 -0.206 0.000 3.134 1074 G HA2 0.578 4.538 3.960 -0.000 0.000 0.158 1074 G HA3 0.578 4.538 3.960 -0.000 0.000 0.158 1074 G C 0.284 175.020 174.900 -0.273 0.000 1.334 1074 G CA 0.068 45.026 45.100 -0.237 0.000 1.001 1074 G HN 0.649 nan 8.290 nan 0.000 0.600 1075 G N -1.109 107.420 108.800 -0.451 0.000 2.785 1075 G HA2 0.369 4.329 3.960 -0.000 0.000 0.685 1075 G HA3 0.369 4.329 3.960 -0.000 0.000 0.685 1075 G C -0.438 174.221 174.900 -0.402 0.000 1.480 1075 G CA 0.435 45.124 45.100 -0.684 0.000 0.915 1075 G HN 1.570 nan 8.290 nan 0.000 0.576 1076 K N -1.305 118.895 120.400 -0.333 0.000 2.578 1076 K HA 0.764 5.084 4.320 -0.000 0.000 0.269 1076 K C 0.137 176.904 176.600 0.279 0.000 0.941 1076 K CA -0.262 56.042 56.287 0.028 0.000 0.847 1076 K CB 1.061 33.564 32.500 0.005 0.000 1.397 1076 K HN 1.533 nan 8.250 nan 0.000 0.422 1077 S N 1.276 117.139 115.700 0.272 0.000 2.655 1077 S HA 0.255 4.725 4.470 -0.000 0.000 0.265 1077 S C 1.515 176.177 174.600 0.103 0.000 1.240 1077 S CA -0.449 57.888 58.200 0.228 0.000 0.986 1077 S CB 0.060 63.455 63.200 0.324 0.000 0.985 1077 S HN 0.855 nan 8.310 nan 0.000 0.562 1078 I N -2.399 118.029 120.570 -0.237 0.000 2.546 1078 I HA 0.001 4.171 4.170 -0.000 0.000 0.255 1078 I C 1.040 176.954 176.117 -0.339 0.000 1.163 1078 I CA 0.858 61.957 61.300 -0.335 0.000 1.457 1078 I CB -0.690 36.962 38.000 -0.579 0.000 1.092 1078 I HN 0.574 nan 8.210 nan 0.000 0.434 1079 Y N 2.802 123.077 120.300 -0.043 0.000 2.584 1079 Y HA 0.321 4.871 4.550 -0.000 0.000 0.317 1079 Y C 1.864 177.778 175.900 0.024 0.000 1.208 1079 Y CA 0.350 58.423 58.100 -0.045 0.000 1.299 1079 Y CB -0.694 37.689 38.460 -0.128 0.000 1.047 1079 Y HN 0.496 nan 8.280 nan 0.000 0.506 1080 G N -1.241 107.632 108.800 0.122 0.000 3.102 1080 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.200 1080 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.200 1080 G C 0.999 175.954 174.900 0.093 0.000 1.685 1080 G CA 0.367 45.528 45.100 0.102 0.000 1.299 1080 G HN 0.224 nan 8.290 nan 0.000 0.576 1081 E N -0.196 120.080 120.200 0.126 0.000 3.863 1081 E HA 0.235 4.585 4.350 -0.000 0.000 0.197 1081 E C 0.453 177.152 176.600 0.164 0.000 1.299 1081 E CA 1.075 57.537 56.400 0.103 0.000 1.522 1081 E CB 0.456 30.195 29.700 0.064 0.000 1.732 1081 E HN 0.639 nan 8.360 nan 0.000 0.560 1082 K N 0.518 121.034 120.400 0.193 0.000 2.433 1082 K HA 0.530 4.849 4.320 -0.000 0.000 0.252 1082 K C -0.505 176.311 176.600 0.360 0.000 1.015 1082 K CA -0.720 55.719 56.287 0.252 0.000 0.860 1082 K CB 1.955 34.527 32.500 0.120 0.000 1.359 1082 K HN 0.084 nan 8.250 nan 0.000 0.452 1083 F N -1.729 118.270 119.950 0.083 0.000 2.726 1083 F HA 0.561 5.088 4.527 -0.000 0.000 0.324 1083 F C -0.407 175.395 175.800 0.003 0.000 1.140 1083 F CA -1.136 56.880 58.000 0.028 0.000 0.964 1083 F CB 0.571 39.563 39.000 -0.014 0.000 1.399 1083 F HN 0.578 nan 8.300 nan 0.000 0.491 1084 E N 0.279 120.502 120.200 0.038 0.000 2.314 1084 E HA 0.174 4.524 4.350 -0.000 0.000 0.262 1084 E C -1.236 175.235 176.600 -0.214 0.000 1.093 1084 E CA -0.455 55.887 56.400 -0.096 0.000 0.908 1084 E CB 0.768 30.464 29.700 -0.006 0.000 1.091 1084 E HN 0.582 nan 8.360 nan 0.000 0.425 1085 D N 2.032 122.315 120.400 -0.195 0.000 2.348 1085 D HA -0.013 4.626 4.640 -0.000 0.000 0.259 1085 D C 0.847 176.985 176.300 -0.271 0.000 1.296 1085 D CA 0.226 54.054 54.000 -0.286 0.000 0.931 1085 D CB 0.937 41.556 40.800 -0.302 0.000 1.067 1085 D HN 0.646 nan 8.370 nan 0.000 0.503 1086 E N 3.508 123.594 120.200 -0.190 0.000 2.048 1086 E HA -0.280 4.069 4.350 -0.000 0.000 0.202 1086 E C 0.092 176.576 176.600 -0.193 0.000 1.021 1086 E CA 1.624 57.956 56.400 -0.114 0.000 0.825 1086 E CB 0.283 29.967 29.700 -0.026 0.000 0.756 1086 E HN 0.702 nan 8.360 nan 0.000 0.454 1087 N N -3.786 114.711 118.700 -0.339 0.000 3.356 1087 N HA 0.150 4.890 4.740 -0.000 0.000 0.246 1087 N C -1.250 173.931 175.510 -0.548 0.000 1.480 1087 N CA -0.652 52.190 53.050 -0.347 0.000 0.877 1087 N CB 0.014 38.439 38.487 -0.103 0.000 1.431 1087 N HN -0.036 nan 8.380 nan 0.000 0.500 1088 F N -0.300 119.680 119.950 0.051 0.000 2.835 1088 F HA 0.542 5.069 4.527 -0.000 0.000 0.342 1088 F C 0.978 176.806 175.800 0.047 0.000 1.202 1088 F CA -0.724 57.312 58.000 0.059 0.000 1.240 1088 F CB -0.194 38.843 39.000 0.063 0.000 1.005 1088 F HN 0.454 nan 8.300 nan 0.000 0.507 1089 I N -0.143 120.511 120.570 0.140 0.000 2.142 1089 I HA -0.219 3.951 4.170 -0.000 0.000 0.240 1089 I C 1.039 177.198 176.117 0.070 0.000 1.078 1089 I CA 1.212 62.564 61.300 0.087 0.000 1.343 1089 I CB -0.108 37.916 38.000 0.040 0.000 1.046 1089 I HN -0.070 nan 8.210 nan 0.000 0.405 1090 L N 1.224 122.481 121.223 0.057 0.000 2.417 1090 L HA 0.198 4.538 4.340 -0.000 0.000 0.268 1090 L C -0.195 176.687 176.870 0.020 0.000 1.158 1090 L CA -0.017 54.831 54.840 0.014 0.000 0.819 1090 L CB 0.404 42.466 42.059 0.006 0.000 1.112 1090 L HN 0.091 nan 8.230 nan 0.000 0.458 1091 K N 0.388 120.783 120.400 -0.008 0.000 2.259 1091 K HA 0.371 4.691 4.320 -0.000 0.000 0.249 1091 K C -0.909 175.671 176.600 -0.033 0.000 0.942 1091 K CA -0.896 55.405 56.287 0.024 0.000 0.816 1091 K CB 1.371 33.911 32.500 0.068 0.000 1.155 1091 K HN 0.380 nan 8.250 nan 0.000 0.428 1092 H N 1.239 120.317 119.070 0.012 0.000 3.392 1092 H HA -0.030 4.526 4.556 -0.000 0.000 0.253 1092 H C 0.899 176.211 175.328 -0.026 0.000 1.682 1092 H CA 0.125 56.159 56.048 -0.023 0.000 1.535 1092 H CB -0.573 29.157 29.762 -0.052 0.000 1.823 1092 H HN 0.658 nan 8.280 nan 0.000 0.576 1093 T N -1.028 113.557 114.554 0.051 0.000 3.072 1093 T HA 0.237 4.587 4.350 -0.000 0.000 0.266 1093 T C 1.181 175.902 174.700 0.036 0.000 1.127 1093 T CA 0.397 62.519 62.100 0.037 0.000 1.107 1093 T CB 0.305 69.179 68.868 0.011 0.000 0.910 1093 T HN 0.659 nan 8.240 nan 0.000 0.513 1094 G N 0.846 109.669 108.800 0.038 0.000 2.333 1094 G HA2 0.407 4.367 3.960 -0.000 0.000 0.288 1094 G HA3 0.407 4.367 3.960 -0.000 0.000 0.288 1094 G C -3.322 171.596 174.900 0.029 0.000 1.286 1094 G CA -1.165 43.957 45.100 0.036 0.000 0.865 1094 G HN 0.033 nan 8.290 nan 0.000 0.506 1095 P HA 0.374 nan 4.420 nan 0.000 0.265 1095 P C 0.960 178.262 177.300 0.003 0.000 1.193 1095 P CA 2.154 65.267 63.100 0.021 0.000 0.765 1095 P CB 0.969 32.681 31.700 0.020 0.000 0.823 1096 G N 2.748 111.547 108.800 -0.001 0.000 2.232 1096 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.226 1096 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.226 1096 G C 0.185 175.053 174.900 -0.053 0.000 0.996 1096 G CA -0.572 44.520 45.100 -0.013 0.000 0.626 1096 G HN 0.459 nan 8.290 nan 0.000 0.509 1097 I N 1.681 122.204 120.570 -0.078 0.000 2.662 1097 I HA 0.229 4.399 4.170 -0.000 0.000 0.285 1097 I C 0.502 176.421 176.117 -0.329 0.000 1.161 1097 I CA -0.242 60.952 61.300 -0.177 0.000 1.415 1097 I CB 0.775 38.697 38.000 -0.131 0.000 1.385 1097 I HN 0.204 nan 8.210 nan 0.000 0.552 1098 L N 7.627 128.506 121.223 -0.573 0.000 2.257 1098 L HA 0.410 4.750 4.340 -0.000 0.000 0.290 1098 L C 0.068 176.266 176.870 -1.121 0.000 1.044 1098 L CA 0.641 54.936 54.840 -0.908 0.000 0.810 1098 L CB 1.168 42.416 42.059 -1.352 0.000 1.193 1098 L HN 0.661 nan 8.230 nan 0.000 0.425 1102 N N 0.712 119.650 118.700 0.397 0.000 2.476 1102 N HA 0.737 5.477 4.740 -0.000 0.000 0.276 1102 N C 0.092 175.695 175.510 0.156 0.000 1.204 1102 N CA -0.157 53.017 53.050 0.206 0.000 0.974 1102 N CB 1.578 40.142 38.487 0.128 0.000 1.204 1102 N HN 0.859 nan 8.380 nan 0.000 0.543 1103 A N -0.270 122.601 122.820 0.084 0.000 3.257 1103 A HA 0.719 5.039 4.320 -0.000 0.000 0.308 1103 A C 0.691 178.296 177.584 0.035 0.000 1.175 1103 A CA -0.018 52.056 52.037 0.061 0.000 1.018 1103 A CB -1.445 17.581 19.000 0.042 0.000 1.088 1103 A HN 1.347 nan 8.150 nan 0.000 0.567 1104 G N 0.530 109.345 108.800 0.025 0.000 2.631 1104 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.504 1104 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.504 1104 G C -3.332 171.568 174.900 -0.001 0.000 1.306 1104 G CA -0.842 44.260 45.100 0.003 0.000 0.897 1104 G HN 0.306 nan 8.290 nan 0.000 0.520 1105 P HA 0.276 nan 4.420 nan 0.000 0.271 1105 P C 0.196 177.503 177.300 0.012 0.000 1.218 1105 P CA 0.364 63.483 63.100 0.031 0.000 0.780 1105 P CB 0.276 32.004 31.700 0.046 0.000 0.901 1106 N N -0.435 118.262 118.700 -0.005 0.000 2.735 1106 N HA -0.142 4.598 4.740 -0.000 0.000 0.248 1106 N C -0.217 175.260 175.510 -0.056 0.000 1.083 1106 N CA 1.631 54.654 53.050 -0.045 0.000 0.703 1106 N CB -2.191 36.288 38.487 -0.012 0.000 1.005 1106 N HN 0.572 nan 8.380 nan 0.000 0.550 1107 T N -3.543 110.971 114.554 -0.067 0.000 3.483 1107 T HA 0.220 4.570 4.350 -0.000 0.000 0.258 1107 T C -0.116 174.542 174.700 -0.069 0.000 1.013 1107 T CA -0.718 61.356 62.100 -0.042 0.000 1.078 1107 T CB 0.222 69.090 68.868 -0.001 0.000 1.111 1107 T HN -0.002 nan 8.240 nan 0.000 0.538 1108 N N 1.108 119.669 118.700 -0.232 0.000 2.444 1108 N HA 0.479 5.219 4.740 -0.000 0.000 0.271 1108 N C 0.705 176.206 175.510 -0.016 0.000 1.069 1108 N CA 0.057 52.925 53.050 -0.302 0.000 0.965 1108 N CB 1.903 39.779 38.487 -1.018 0.000 1.092 1108 N HN 0.622 nan 8.380 nan 0.000 0.476 1109 G N 0.619 109.508 108.800 0.148 0.000 2.667 1109 G HA2 0.036 3.996 3.960 -0.000 0.000 0.209 1109 G HA3 0.036 3.996 3.960 -0.000 0.000 0.209 1109 G C 0.691 175.786 174.900 0.325 0.000 1.963 1109 G CA 0.056 45.303 45.100 0.244 0.000 0.728 1109 G HN 0.520 nan 8.290 nan 0.000 0.807 1110 S N -0.939 114.918 115.700 0.261 0.000 2.589 1110 S HA 0.277 4.747 4.470 -0.000 0.000 0.235 1110 S C 0.657 175.543 174.600 0.477 0.000 1.051 1110 S CA -0.142 58.311 58.200 0.421 0.000 0.978 1110 S CB 0.186 63.633 63.200 0.410 0.000 0.929 1110 S HN 0.378 nan 8.310 nan 0.000 0.523 1111 Q N 1.299 121.256 119.800 0.262 0.000 2.364 1111 Q HA 0.512 4.852 4.340 -0.000 0.000 0.267 1111 Q C -0.726 175.449 176.000 0.292 0.000 0.999 1111 Q CA -0.028 55.868 55.803 0.155 0.000 0.886 1111 Q CB 0.513 29.307 28.738 0.093 0.000 1.243 1111 Q HN 0.655 nan 8.270 nan 0.000 0.415 1112 F N -0.061 120.039 119.950 0.251 0.000 2.692 1112 F HA 0.792 5.319 4.527 -0.000 0.000 0.320 1112 F C -1.399 174.576 175.800 0.292 0.000 1.123 1112 F CA -1.815 56.361 58.000 0.292 0.000 0.961 1112 F CB 1.101 40.306 39.000 0.341 0.000 1.383 1112 F HN 0.397 nan 8.300 nan 0.000 0.483 1113 F N -0.161 119.984 119.950 0.325 0.000 2.596 1113 F HA 0.784 5.311 4.527 -0.000 0.000 0.311 1113 F C -1.878 174.032 175.800 0.184 0.000 1.116 1113 F CA -1.862 56.230 58.000 0.153 0.000 0.957 1113 F CB 1.140 40.087 39.000 -0.089 0.000 1.250 1113 F HN 0.487 nan 8.300 nan 0.000 0.444 1114 I N 3.164 123.913 120.570 0.300 0.000 2.315 1114 I HA 0.308 4.478 4.170 -0.000 0.000 0.291 1114 I C -0.371 175.809 176.117 0.105 0.000 1.006 1114 I CA -0.611 60.777 61.300 0.147 0.000 1.265 1114 I CB 1.092 39.272 38.000 0.300 0.000 1.387 1114 I HN 0.703 nan 8.210 nan 0.000 0.475 1115 C N 4.055 123.369 119.300 0.024 0.000 2.632 1115 C HA 0.186 4.646 4.460 -0.000 0.000 0.415 1115 C C 1.689 176.701 174.990 0.037 0.000 1.332 1115 C CA -0.250 58.792 59.018 0.039 0.000 1.874 1115 C CB 0.011 27.778 27.740 0.046 0.000 2.596 1115 C HN 0.866 nan 8.230 nan 0.000 0.590 1116 T N -0.739 113.841 114.554 0.043 0.000 3.174 1116 T HA 0.579 4.928 4.350 -0.000 0.000 0.269 1116 T C -0.026 174.720 174.700 0.078 0.000 1.017 1116 T CA 0.358 62.488 62.100 0.051 0.000 0.899 1116 T CB 0.000 68.896 68.868 0.047 0.000 1.077 1116 T HN 1.172 nan 8.240 nan 0.000 0.552 1117 A N 0.759 123.634 122.820 0.092 0.000 2.490 1117 A HA 0.613 4.933 4.320 -0.000 0.000 0.292 1117 A C -1.426 176.212 177.584 0.091 0.000 1.047 1117 A CA -1.190 50.913 52.037 0.109 0.000 0.632 1117 A CB 0.588 19.689 19.000 0.169 0.000 1.323 1117 A HN 0.270 nan 8.150 nan 0.000 0.448 1118 K N 1.168 121.621 120.400 0.088 0.000 2.349 1118 K HA 0.395 4.715 4.320 -0.000 0.000 0.289 1118 K C 0.003 176.577 176.600 -0.043 0.000 1.064 1118 K CA 0.785 57.101 56.287 0.049 0.000 0.947 1118 K CB 0.193 32.734 32.500 0.068 0.000 1.007 1118 K HN 0.808 nan 8.250 nan 0.000 0.478 1119 T N 1.812 116.237 114.554 -0.215 0.000 3.390 1119 T HA 0.082 4.431 4.350 -0.000 0.000 0.315 1119 T C 0.865 175.115 174.700 -0.750 0.000 1.799 1119 T CA -0.751 60.836 62.100 -0.855 0.000 1.553 1119 T CB 0.545 68.980 68.868 -0.721 0.000 1.002 1119 T HN 0.724 nan 8.240 nan 0.000 0.715 1120 E N 1.431 121.438 120.200 -0.321 0.000 2.265 1120 E HA -0.187 4.162 4.350 -0.000 0.000 0.196 1120 E C 1.300 177.867 176.600 -0.055 0.000 0.996 1120 E CA 0.888 57.239 56.400 -0.082 0.000 0.832 1120 E CB -0.605 29.139 29.700 0.073 0.000 0.756 1120 E HN 0.967 nan 8.360 nan 0.000 0.491 1121 W N 1.235 122.542 121.300 0.012 0.000 2.611 1121 W HA 0.150 4.810 4.660 -0.000 0.000 0.251 1121 W C 1.481 177.997 176.519 -0.005 0.000 1.265 1121 W CA 0.142 57.484 57.345 -0.005 0.000 1.295 1121 W CB -0.595 28.849 29.460 -0.026 0.000 1.129 1121 W HN -0.109 nan 8.180 nan 0.000 0.630 1122 L N 1.137 122.114 121.223 -0.410 0.000 2.592 1122 L HA 0.105 4.445 4.340 -0.000 0.000 0.227 1122 L C 0.343 177.175 176.870 -0.064 0.000 1.127 1122 L CA 0.016 54.716 54.840 -0.233 0.000 0.884 1122 L CB -0.742 40.959 42.059 -0.597 0.000 1.065 1122 L HN -0.198 nan 8.230 nan 0.000 0.457 1123 D N 1.478 121.873 120.400 -0.008 0.000 2.401 1123 D HA 0.228 4.868 4.640 -0.000 0.000 0.254 1123 D C 1.227 177.533 176.300 0.009 0.000 1.192 1123 D CA 1.293 55.394 54.000 0.167 0.000 0.885 1123 D CB 1.392 42.288 40.800 0.159 0.000 1.147 1123 D HN 0.296 nan 8.370 nan 0.000 0.478 1124 G N 2.854 111.597 108.800 -0.095 0.000 2.194 1124 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.236 1124 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.236 1124 G C 1.065 175.327 174.900 -1.062 0.000 0.987 1124 G CA 0.282 44.971 45.100 -0.685 0.000 0.635 1124 G HN 0.514 nan 8.290 nan 0.000 0.520 1125 K N -0.465 119.708 120.400 -0.378 0.000 2.399 1125 K HA 0.237 4.557 4.320 -0.000 0.000 0.196 1125 K C 0.303 176.794 176.600 -0.181 0.000 1.117 1125 K CA 0.144 56.256 56.287 -0.291 0.000 0.965 1125 K CB 0.507 32.899 32.500 -0.181 0.000 0.983 1125 K HN 0.508 nan 8.250 nan 0.000 0.531 1126 H N 0.351 119.665 119.070 0.408 0.000 2.667 1126 H HA 0.225 4.781 4.556 -0.000 0.000 0.353 1126 H C -0.938 174.736 175.328 0.577 0.000 1.072 1126 H CA -0.821 55.550 56.048 0.539 0.000 1.214 1126 H CB 2.190 32.340 29.762 0.646 0.000 1.600 1126 H HN -0.248 nan 8.280 nan 0.000 0.527 1127 V N 4.288 124.497 119.914 0.492 0.000 2.387 1127 V HA 0.014 4.134 4.120 -0.000 0.000 0.260 1127 V C 0.694 176.949 176.094 0.269 0.000 1.054 1127 V CA -0.432 62.032 62.300 0.274 0.000 0.967 1127 V CB 0.383 32.242 31.823 0.060 0.000 1.036 1127 V HN 0.405 nan 8.190 nan 0.000 0.481 1128 V N 6.940 126.922 119.914 0.113 0.000 2.614 1128 V HA 0.233 4.353 4.120 -0.000 0.000 0.291 1128 V C 0.592 176.767 176.094 0.136 0.000 1.049 1128 V CA 0.295 62.555 62.300 -0.067 0.000 1.038 1128 V CB 0.635 32.298 31.823 -0.267 0.000 0.980 1128 V HN 0.951 nan 8.190 nan 0.000 0.481 1129 F N 1.301 121.181 119.950 -0.117 0.000 2.974 1129 F HA 0.775 5.302 4.527 -0.000 0.000 0.357 1129 F C 0.443 176.029 175.800 -0.356 0.000 1.114 1129 F CA 0.049 57.996 58.000 -0.089 0.000 1.099 1129 F CB 0.038 38.980 39.000 -0.096 0.000 1.205 1129 F HN 0.604 nan 8.300 nan 0.000 0.535 1130 G N 0.802 108.934 108.800 -1.113 0.000 2.606 1130 G HA2 0.541 4.501 3.960 -0.000 0.000 0.300 1130 G HA3 0.541 4.501 3.960 -0.000 0.000 0.300 1130 G C -2.240 172.048 174.900 -1.021 0.000 1.360 1130 G CA -0.888 43.344 45.100 -1.446 0.000 0.783 1130 G HN 0.308 nan 8.290 nan 0.000 0.484 1131 K N -0.345 119.595 120.400 -0.766 0.000 2.557 1131 K HA 0.467 4.787 4.320 -0.000 0.000 0.257 1131 K C -1.258 175.275 176.600 -0.111 0.000 0.933 1131 K CA -0.688 55.428 56.287 -0.286 0.000 0.820 1131 K CB 2.583 35.071 32.500 -0.019 0.000 1.330 1131 K HN 0.439 nan 8.250 nan 0.000 0.432 1132 V N 5.191 125.086 119.914 -0.031 0.000 2.509 1132 V HA -0.042 4.078 4.120 -0.000 0.000 0.297 1132 V C 1.283 177.292 176.094 -0.142 0.000 1.014 1132 V CA 0.756 62.972 62.300 -0.140 0.000 1.127 1132 V CB 0.856 32.591 31.823 -0.147 0.000 0.925 1132 V HN 0.846 nan 8.190 nan 0.000 0.480 1133 K N 3.179 123.468 120.400 -0.186 0.000 2.063 1133 K HA 0.139 4.459 4.320 -0.000 0.000 0.204 1133 K C 0.509 177.037 176.600 -0.121 0.000 1.039 1133 K CA 0.734 56.951 56.287 -0.117 0.000 0.957 1133 K CB 0.290 32.729 32.500 -0.102 0.000 0.764 1133 K HN 0.685 nan 8.250 nan 0.000 0.447 1134 E N -0.682 119.418 120.200 -0.167 0.000 2.369 1134 E HA 0.391 4.741 4.350 -0.000 0.000 0.270 1134 E C -0.356 176.137 176.600 -0.178 0.000 0.909 1134 E CA -0.341 55.974 56.400 -0.142 0.000 0.775 1134 E CB 2.060 31.685 29.700 -0.125 0.000 1.270 1134 E HN 0.379 nan 8.360 nan 0.000 0.445 1138 I N 0.751 121.280 120.570 -0.069 0.000 3.265 1138 I HA 0.193 4.363 4.170 -0.000 0.000 0.282 1138 I C 1.833 177.901 176.117 -0.082 0.000 1.207 1138 I CA 0.593 61.854 61.300 -0.066 0.000 1.449 1138 I CB -0.293 37.679 38.000 -0.047 0.000 1.121 1138 I HN 0.096 nan 8.210 nan 0.000 0.442 1139 V N 0.635 120.502 119.914 -0.077 0.000 2.719 1139 V HA -0.121 3.999 4.120 -0.000 0.000 0.252 1139 V C 2.300 178.344 176.094 -0.084 0.000 1.065 1139 V CA 1.177 63.432 62.300 -0.075 0.000 1.086 1139 V CB -0.597 31.210 31.823 -0.027 0.000 0.700 1139 V HN 0.368 nan 8.190 nan 0.000 0.467 1140 E N 0.381 120.532 120.200 -0.081 0.000 2.107 1140 E HA 0.044 4.394 4.350 -0.000 0.000 0.191 1140 E C 1.397 177.914 176.600 -0.139 0.000 0.982 1140 E CA 0.809 57.158 56.400 -0.085 0.000 0.809 1140 E CB -0.036 29.624 29.700 -0.067 0.000 0.756 1140 E HN 0.651 nan 8.360 nan 0.000 0.459 1144 R N 0.091 120.456 120.500 -0.226 0.000 2.241 1144 R HA 0.050 4.390 4.340 -0.000 0.000 0.224 1144 R C 0.413 176.674 176.300 -0.065 0.000 1.101 1144 R CA 1.343 57.308 56.100 -0.224 0.000 0.995 1144 R CB -0.126 29.926 30.300 -0.414 0.000 0.870 1144 R HN 0.097 nan 8.270 nan 0.000 0.463 1145 F N -0.654 119.302 119.950 0.009 0.000 2.660 1145 F HA 0.330 4.857 4.527 -0.000 0.000 0.297 1145 F C 1.145 176.959 175.800 0.023 0.000 1.132 1145 F CA -0.708 57.300 58.000 0.014 0.000 1.372 1145 F CB 0.059 39.064 39.000 0.008 0.000 1.003 1145 F HN -0.109 nan 8.300 nan 0.000 0.524 1146 G N -0.513 108.390 108.800 0.172 0.000 2.932 1146 G HA2 0.608 4.568 3.960 -0.000 0.000 0.283 1146 G HA3 0.608 4.568 3.960 -0.000 0.000 0.283 1146 G C -0.822 174.141 174.900 0.105 0.000 1.336 1146 G CA -0.513 44.662 45.100 0.124 0.000 1.056 1146 G HN 0.161 nan 8.290 nan 0.000 0.522 1147 S N -1.575 114.179 115.700 0.090 0.000 2.697 1147 S HA 0.504 4.974 4.470 -0.000 0.000 0.289 1147 S C 0.850 175.494 174.600 0.073 0.000 1.149 1147 S CA -0.851 57.395 58.200 0.076 0.000 0.850 1147 S CB 2.172 65.412 63.200 0.067 0.000 1.151 1147 S HN 0.354 nan 8.310 nan 0.000 0.491 1148 R N 1.839 122.375 120.500 0.059 0.000 2.091 1148 R HA -0.088 4.252 4.340 -0.000 0.000 0.238 1148 R C 2.116 178.447 176.300 0.051 0.000 1.136 1148 R CA 1.963 58.094 56.100 0.051 0.000 0.959 1148 R CB -1.767 28.550 30.300 0.029 0.000 0.856 1148 R HN 0.897 nan 8.270 nan 0.000 0.437 1149 N N -0.416 118.311 118.700 0.046 0.000 2.084 1149 N HA -0.160 4.580 4.740 -0.000 0.000 0.190 1149 N C 1.122 176.667 175.510 0.059 0.000 1.030 1149 N CA 2.053 55.130 53.050 0.044 0.000 0.849 1149 N CB 0.232 38.742 38.487 0.039 0.000 1.012 1149 N HN 0.318 nan 8.380 nan 0.000 0.423 1150 G N 0.871 109.712 108.800 0.068 0.000 3.211 1150 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.202 1150 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.202 1150 G C -0.103 174.842 174.900 0.076 0.000 1.035 1150 G CA -0.008 45.137 45.100 0.075 0.000 0.846 1150 G HN 0.495 nan 8.290 nan 0.000 0.464 1151 K N 2.385 122.828 120.400 0.071 0.000 2.550 1151 K HA 0.319 4.639 4.320 -0.000 0.000 0.280 1151 K C 0.289 176.937 176.600 0.078 0.000 0.987 1151 K CA 1.081 57.411 56.287 0.072 0.000 1.048 1151 K CB 0.138 32.673 32.500 0.057 0.000 0.879 1151 K HN 0.364 nan 8.250 nan 0.000 0.491 1152 T N 1.454 116.058 114.554 0.083 0.000 2.749 1152 T HA 0.164 4.514 4.350 -0.000 0.000 0.287 1152 T C 1.050 175.789 174.700 0.064 0.000 0.970 1152 T CA -0.651 61.505 62.100 0.093 0.000 0.980 1152 T CB 1.605 70.540 68.868 0.111 0.000 0.924 1152 T HN 0.596 nan 8.240 nan 0.000 0.456 1153 S N 3.571 119.308 115.700 0.063 0.000 2.377 1153 S HA -0.115 4.354 4.470 -0.000 0.000 0.224 1153 S C 0.836 175.410 174.600 -0.043 0.000 1.042 1153 S CA 0.958 59.165 58.200 0.011 0.000 1.086 1153 S CB -0.424 62.782 63.200 0.010 0.000 0.995 1153 S HN 0.780 nan 8.310 nan 0.000 0.428 1154 K N 1.123 121.468 120.400 -0.092 0.000 2.139 1154 K HA 0.417 4.737 4.320 -0.000 0.000 0.243 1154 K C -0.437 176.149 176.600 -0.023 0.000 0.983 1154 K CA -0.644 55.565 56.287 -0.131 0.000 0.890 1154 K CB 0.909 33.201 32.500 -0.347 0.000 1.090 1154 K HN 0.033 nan 8.250 nan 0.000 0.445 1155 K N 2.722 123.113 120.400 -0.014 0.000 2.273 1155 K HA 0.143 4.463 4.320 -0.000 0.000 0.287 1155 K C -0.621 176.018 176.600 0.065 0.000 1.089 1155 K CA -0.432 55.875 56.287 0.035 0.000 0.909 1155 K CB 0.287 32.799 32.500 0.020 0.000 1.123 1155 K HN 0.375 nan 8.250 nan 0.000 0.473 1156 I N 4.328 124.970 120.570 0.119 0.000 2.337 1156 I HA 0.147 4.317 4.170 -0.000 0.000 0.291 1156 I C 0.255 176.501 176.117 0.214 0.000 1.046 1156 I CA -0.094 61.298 61.300 0.153 0.000 1.324 1156 I CB 0.744 38.832 38.000 0.147 0.000 1.409 1156 I HN 0.590 nan 8.210 nan 0.000 0.494 1157 T N 6.874 121.534 114.554 0.177 0.000 2.924 1157 T HA 0.575 4.925 4.350 -0.000 0.000 0.291 1157 T C 0.405 175.219 174.700 0.191 0.000 1.045 1157 T CA -0.467 61.739 62.100 0.177 0.000 1.015 1157 T CB 2.086 71.010 68.868 0.094 0.000 1.103 1157 T HN 0.257 nan 8.240 nan 0.000 0.496 1158 I N 2.855 123.515 120.570 0.150 0.000 2.241 1158 I HA 0.215 4.384 4.170 -0.000 0.000 0.294 1158 I C 1.568 177.734 176.117 0.082 0.000 1.145 1158 I CA -0.410 60.943 61.300 0.088 0.000 1.261 1158 I CB 0.422 38.350 38.000 -0.119 0.000 1.475 1158 I HN 0.822 nan 8.210 nan 0.000 0.533 1159 A N 4.433 127.324 122.820 0.117 0.000 1.865 1159 A HA -0.140 4.180 4.320 -0.000 0.000 0.217 1159 A C 0.890 178.535 177.584 0.102 0.000 1.191 1159 A CA 1.583 53.682 52.037 0.103 0.000 0.623 1159 A CB -0.035 19.033 19.000 0.112 0.000 0.826 1159 A HN 0.624 nan 8.150 nan 0.000 0.444 1160 D N -3.034 117.454 120.400 0.147 0.000 2.655 1160 D HA 0.511 5.151 4.640 -0.000 0.000 0.229 1160 D C -1.331 175.052 176.300 0.139 0.000 1.229 1160 D CA 0.253 54.337 54.000 0.141 0.000 0.807 1160 D CB 2.029 42.947 40.800 0.197 0.000 1.514 1160 D HN 0.559 nan 8.370 nan 0.000 0.444 1161 C N 0.498 119.759 119.300 -0.064 0.000 3.239 1161 C HA 1.102 5.562 4.460 -0.000 0.000 0.317 1161 C C 0.090 174.702 174.990 -0.630 0.000 1.310 1161 C CA -0.239 58.551 59.018 -0.380 0.000 1.371 1161 C CB 1.211 29.012 27.740 0.102 0.000 1.714 1161 C HN 0.769 nan 8.230 nan 0.000 0.473 1162 G N 0.314 108.507 108.800 -1.011 0.000 2.320 1162 G HA2 0.505 4.465 3.960 -0.000 0.000 0.296 1162 G HA3 0.505 4.465 3.960 -0.000 0.000 0.296 1162 G C -2.396 172.358 174.900 -0.244 0.000 1.306 1162 G CA -0.486 44.320 45.100 -0.490 0.000 0.836 1162 G HN 1.098 nan 8.290 nan 0.000 0.517 1163 Q N -0.565 119.229 119.800 -0.010 0.000 2.271 1163 Q HA 0.672 5.012 4.340 -0.000 0.000 0.258 1163 Q C -0.008 176.095 176.000 0.172 0.000 0.936 1163 Q CA -0.657 55.197 55.803 0.085 0.000 0.909 1163 Q CB 1.441 30.199 28.738 0.034 0.000 1.253 1163 Q HN 0.430 nan 8.270 nan 0.000 0.440 1164 L N 1.978 123.316 121.223 0.191 0.000 2.642 1164 L HA 0.439 4.779 4.340 -0.000 0.000 0.233 1164 L C 0.601 177.517 176.870 0.078 0.000 1.077 1164 L CA 0.219 55.146 54.840 0.145 0.000 0.879 1164 L CB 0.640 42.782 42.059 0.138 0.000 1.151 1164 L HN 0.689 nan 8.230 nan 0.000 0.495 1165 E N 0.000 120.242 120.200 0.070 0.000 2.725 1165 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 1165 E CA 0.000 56.427 56.400 0.046 0.000 0.976 1165 E CB 0.000 29.722 29.700 0.036 0.000 0.812 1165 E HN 0.000 nan 8.360 nan 0.000 0.440