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 1j83_1_A DATA FIRST_RESID 1027 DATA SEQUENCE QPTAPKDFSS GFWDFNDGTT QGFGVNPDSP ITAINVENAN NALKISNLNS DATA SEQUENCE KGSNDLSEGN FWANVRISAD IWGQSINIYG DTKLTXDVIA PTPVNVSIAA DATA SEQUENCE IPQSSTHGWG NPTRAIRVWT NNFVAQTDGT YKATLTISTN DSPNFNTIAT DATA SEQUENCE DAADSVVTNX ILFVGSNSDN ISLDNIKFTK 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 1027 Q HA 0.000 nan 4.340 nan 0.000 0.214 1027 Q C 0.000 176.029 176.000 0.049 0.000 1.003 1027 Q CA 0.000 55.824 55.803 0.034 0.000 1.022 1027 Q CB 0.000 28.755 28.738 0.028 0.000 1.108 1028 P HA 0.199 nan 4.420 nan 0.000 0.274 1028 P C -0.429 176.922 177.300 0.086 0.000 1.231 1028 P CA 0.461 63.611 63.100 0.083 0.000 0.790 1028 P CB 1.317 33.068 31.700 0.085 0.000 0.951 1029 T N -2.044 112.579 114.554 0.115 0.000 2.848 1029 T HA 0.655 5.004 4.350 -0.002 0.000 0.285 1029 T C -0.008 174.775 174.700 0.139 0.000 0.995 1029 T CA -0.875 61.291 62.100 0.111 0.000 0.970 1029 T CB 1.492 70.425 68.868 0.109 0.000 0.976 1029 T HN 0.564 nan 8.240 nan 0.000 0.441 1030 A N 4.600 127.486 122.820 0.110 0.000 2.466 1030 A HA 0.605 4.924 4.320 -0.002 0.000 0.238 1030 A C -1.903 175.765 177.584 0.139 0.000 1.074 1030 A CA -1.211 50.895 52.037 0.115 0.000 0.774 1030 A CB -0.514 18.523 19.000 0.062 0.000 1.015 1030 A HN 0.758 nan 8.150 nan 0.000 0.498 1031 P HA 0.235 nan 4.420 nan 0.000 0.274 1031 P C -0.406 176.959 177.300 0.109 0.000 1.246 1031 P CA -0.042 63.166 63.100 0.181 0.000 0.795 1031 P CB 0.961 32.805 31.700 0.240 0.000 1.006 1032 K N -0.724 119.741 120.400 0.109 0.000 2.424 1032 K HA 0.147 4.466 4.320 -0.002 0.000 0.198 1032 K C 0.123 176.760 176.600 0.061 0.000 1.190 1032 K CA 0.258 56.586 56.287 0.068 0.000 0.935 1032 K CB 0.586 33.123 32.500 0.061 0.000 1.087 1032 K HN 0.430 nan 8.250 nan 0.000 0.524 1033 D N -0.387 120.063 120.400 0.083 0.000 2.602 1033 D HA 0.125 4.764 4.640 -0.002 0.000 0.245 1033 D C -1.501 174.852 176.300 0.089 0.000 1.325 1033 D CA -0.479 53.553 54.000 0.054 0.000 0.952 1033 D CB 0.995 41.799 40.800 0.007 0.000 1.317 1033 D HN -0.084 nan 8.370 nan 0.000 0.577 1034 F N 2.732 122.621 119.950 -0.101 0.000 2.850 1034 F HA 0.104 4.630 4.527 -0.002 0.000 0.329 1034 F C 1.766 177.468 175.800 -0.163 0.000 1.182 1034 F CA -0.117 57.795 58.000 -0.147 0.000 1.270 1034 F CB 0.285 39.217 39.000 -0.113 0.000 0.979 1034 F HN 0.307 nan 8.300 nan 0.000 0.506 1035 S N -1.472 114.129 115.700 -0.164 0.000 2.469 1035 S HA -0.164 4.305 4.470 -0.002 0.000 0.238 1035 S C 2.119 176.566 174.600 -0.255 0.000 0.998 1035 S CA 1.176 59.282 58.200 -0.157 0.000 0.957 1035 S CB -0.693 62.444 63.200 -0.105 0.000 0.764 1035 S HN 0.426 nan 8.310 nan 0.000 0.514 1036 S N 0.556 115.968 115.700 -0.480 0.000 2.496 1036 S HA 0.378 4.847 4.470 -0.002 0.000 0.224 1036 S C 1.744 176.051 174.600 -0.487 0.000 0.996 1036 S CA 0.568 58.429 58.200 -0.565 0.000 0.927 1036 S CB -0.804 61.772 63.200 -1.041 0.000 0.774 1036 S HN 1.480 nan 8.310 nan 0.000 0.524 1037 G N 0.855 109.301 108.800 -0.589 0.000 2.159 1037 G HA2 -0.198 3.761 3.960 -0.002 0.000 0.256 1037 G HA3 -0.198 3.761 3.960 -0.002 0.000 0.256 1037 G C -0.082 174.683 174.900 -0.225 0.000 0.977 1037 G CA 0.402 45.342 45.100 -0.268 0.000 0.652 1037 G HN 1.213 nan 8.290 nan 0.000 0.531 1038 F N -3.967 115.499 119.950 -0.807 0.000 2.711 1038 F HA 0.712 5.239 4.527 -0.001 0.000 0.313 1038 F C -0.667 174.691 175.800 -0.737 0.000 1.141 1038 F CA -3.058 54.625 58.000 -0.529 0.000 0.941 1038 F CB 0.562 39.472 39.000 -0.149 0.000 1.349 1038 F HN -0.021 nan 8.300 nan 0.000 0.464 1039 W N 2.981 124.298 121.300 0.029 0.000 2.585 1039 W HA 0.186 4.845 4.660 -0.002 0.000 0.337 1039 W C -0.137 176.156 176.519 -0.377 0.000 1.226 1039 W CA 0.202 57.383 57.345 -0.274 0.000 1.463 1039 W CB 0.519 29.789 29.460 -0.316 0.000 1.458 1039 W HN 0.797 nan 8.180 nan 0.000 0.458 1040 D N 0.323 120.506 120.400 -0.361 0.000 2.407 1040 D HA -0.024 4.615 4.640 -0.002 0.000 0.208 1040 D C 0.769 177.106 176.300 0.061 0.000 1.083 1040 D CA -0.333 53.608 54.000 -0.098 0.000 0.844 1040 D CB -0.553 40.095 40.800 -0.254 0.000 0.967 1040 D HN 0.186 nan 8.370 nan 0.000 0.506 1041 F N -0.026 120.017 119.950 0.156 0.000 3.093 1041 F HA -0.260 4.266 4.527 -0.002 0.000 0.283 1041 F C 0.618 176.470 175.800 0.085 0.000 0.848 1041 F CA 0.448 58.537 58.000 0.149 0.000 1.059 1041 F CB -2.152 36.926 39.000 0.130 0.000 1.191 1041 F HN 0.082 nan 8.300 nan 0.000 0.514 1042 N N 0.769 119.548 118.700 0.132 0.000 2.461 1042 N HA -0.017 4.722 4.740 -0.002 0.000 0.188 1042 N C 1.122 176.678 175.510 0.077 0.000 1.134 1042 N CA 1.104 54.208 53.050 0.090 0.000 0.878 1042 N CB -0.195 38.308 38.487 0.026 0.000 0.972 1042 N HN 0.611 nan 8.380 nan 0.000 0.456 1043 D N -1.488 118.973 120.400 0.102 0.000 2.368 1043 D HA 0.190 4.829 4.640 -0.002 0.000 0.218 1043 D C 1.206 177.571 176.300 0.109 0.000 1.112 1043 D CA -0.120 53.934 54.000 0.090 0.000 0.834 1043 D CB -0.261 40.592 40.800 0.088 0.000 0.953 1043 D HN 0.072 nan 8.370 nan 0.000 0.505 1044 G N 0.092 108.970 108.800 0.130 0.000 2.184 1044 G HA2 -0.287 3.672 3.960 -0.002 0.000 0.264 1044 G HA3 -0.287 3.672 3.960 -0.002 0.000 0.264 1044 G C 0.524 175.508 174.900 0.141 0.000 0.975 1044 G CA 0.870 46.041 45.100 0.118 0.000 0.642 1044 G HN 0.852 nan 8.290 nan 0.000 0.536 1045 T N -3.395 111.277 114.554 0.196 0.000 2.937 1045 T HA 0.640 4.989 4.350 -0.002 0.000 0.283 1045 T C 1.413 176.313 174.700 0.334 0.000 1.012 1045 T CA 0.848 63.079 62.100 0.218 0.000 0.997 1045 T CB 1.544 70.535 68.868 0.206 0.000 1.136 1045 T HN 0.879 nan 8.240 nan 0.000 0.551 1046 T N -1.908 112.834 114.554 0.314 0.000 3.169 1046 T HA 0.129 4.478 4.350 -0.002 0.000 0.250 1046 T C 0.740 175.824 174.700 0.641 0.000 1.111 1046 T CA -0.149 62.197 62.100 0.409 0.000 1.010 1046 T CB -0.801 68.220 68.868 0.255 0.000 0.984 1046 T HN 0.780 nan 8.240 nan 0.000 0.537 1047 Q N 0.353 120.461 119.800 0.514 0.000 2.434 1047 Q HA -0.264 4.075 4.340 -0.002 0.000 0.299 1047 Q C 1.190 177.457 176.000 0.444 0.000 1.286 1047 Q CA 0.590 56.688 55.803 0.492 0.000 0.872 1047 Q CB -1.971 27.089 28.738 0.536 0.000 1.193 1047 Q HN 1.026 nan 8.270 nan 0.000 0.466 1048 G N -1.442 107.537 108.800 0.298 0.000 2.234 1048 G HA2 -0.311 3.648 3.960 -0.002 0.000 0.235 1048 G HA3 -0.311 3.648 3.960 -0.002 0.000 0.235 1048 G C -0.028 174.870 174.900 -0.003 0.000 0.997 1048 G CA -0.027 45.163 45.100 0.150 0.000 0.623 1048 G HN 0.326 nan 8.290 nan 0.000 0.514 1049 F N 1.637 121.658 119.950 0.119 0.000 2.429 1049 F HA 0.542 5.068 4.527 -0.001 0.000 0.348 1049 F C 1.187 176.992 175.800 0.009 0.000 1.109 1049 F CA 1.148 59.156 58.000 0.013 0.000 1.232 1049 F CB 1.617 40.589 39.000 -0.048 0.000 1.157 1049 F HN 0.400 nan 8.300 nan 0.000 0.564 1050 G N 1.031 109.949 108.800 0.196 0.000 2.559 1050 G HA2 0.451 4.410 3.960 -0.002 0.000 0.291 1050 G HA3 0.451 4.410 3.960 -0.002 0.000 0.291 1050 G C -1.796 173.145 174.900 0.068 0.000 1.424 1050 G CA -0.891 44.270 45.100 0.102 0.000 0.786 1050 G HN 0.425 nan 8.290 nan 0.000 0.485 1051 V N 0.910 120.844 119.914 0.033 0.000 2.673 1051 V HA 0.096 4.215 4.120 -0.002 0.000 0.303 1051 V C 0.952 177.055 176.094 0.015 0.000 1.046 1051 V CA -0.195 62.112 62.300 0.012 0.000 1.126 1051 V CB 0.971 32.797 31.823 0.005 0.000 0.934 1051 V HN 0.747 nan 8.190 nan 0.000 0.487 1052 N N 5.667 124.366 118.700 -0.000 0.000 2.518 1052 N HA 0.165 4.904 4.740 -0.002 0.000 0.266 1052 N C -1.696 173.826 175.510 0.019 0.000 1.196 1052 N CA -1.097 51.957 53.050 0.007 0.000 0.947 1052 N CB 1.272 39.748 38.487 -0.019 0.000 1.098 1052 N HN 0.296 nan 8.380 nan 0.000 0.450 1053 P HA -0.082 nan 4.420 nan 0.000 0.219 1053 P C -0.359 176.962 177.300 0.036 0.000 1.146 1053 P CA 1.146 64.264 63.100 0.031 0.000 0.808 1053 P CB 0.239 31.959 31.700 0.033 0.000 0.779 1054 D N -1.695 118.734 120.400 0.048 0.000 2.342 1054 D HA 0.051 4.690 4.640 -0.002 0.000 0.221 1054 D C 0.356 176.702 176.300 0.076 0.000 1.101 1054 D CA 0.275 54.313 54.000 0.063 0.000 0.837 1054 D CB 0.012 40.861 40.800 0.082 0.000 0.938 1054 D HN 0.058 nan 8.370 nan 0.000 0.508 1055 S N 2.199 117.927 115.700 0.047 0.000 2.549 1055 S HA 0.095 4.564 4.470 -0.002 0.000 0.283 1055 S C -1.138 173.501 174.600 0.064 0.000 1.320 1055 S CA -1.024 57.202 58.200 0.043 0.000 1.058 1055 S CB 1.255 64.458 63.200 0.006 0.000 0.882 1055 S HN -0.003 nan 8.310 nan 0.000 0.498 1056 P HA 0.176 nan 4.420 nan 0.000 0.236 1056 P C -0.202 177.136 177.300 0.063 0.000 1.177 1056 P CA 0.620 63.773 63.100 0.088 0.000 0.773 1056 P CB 0.077 31.853 31.700 0.126 0.000 0.878 1057 I N 0.095 120.697 120.570 0.053 0.000 2.498 1057 I HA 0.178 4.347 4.170 -0.002 0.000 0.290 1057 I C 1.151 177.282 176.117 0.022 0.000 1.032 1057 I CA -0.363 60.959 61.300 0.036 0.000 1.073 1057 I CB 2.422 40.444 38.000 0.037 0.000 1.251 1057 I HN -0.243 nan 8.210 nan 0.000 0.426 1058 T N 0.639 115.203 114.554 0.017 0.000 2.955 1058 T HA 0.198 4.547 4.350 -0.002 0.000 0.251 1058 T C 1.117 175.821 174.700 0.006 0.000 1.002 1058 T CA 0.320 62.427 62.100 0.012 0.000 0.970 1058 T CB 0.373 69.250 68.868 0.014 0.000 1.091 1058 T HN 0.529 nan 8.240 nan 0.000 0.495 1059 A N 2.141 124.965 122.820 0.006 0.000 2.604 1059 A HA 0.496 4.815 4.320 -0.002 0.000 0.248 1059 A C 0.163 177.745 177.584 -0.004 0.000 1.466 1059 A CA -0.275 51.763 52.037 0.002 0.000 1.222 1059 A CB -1.013 17.989 19.000 0.003 0.000 0.945 1059 A HN 0.508 nan 8.150 nan 0.000 0.600 1060 I N 0.264 120.829 120.570 -0.007 0.000 2.404 1060 I HA 0.221 4.390 4.170 -0.002 0.000 0.293 1060 I C -0.177 175.928 176.117 -0.020 0.000 0.992 1060 I CA -0.842 60.447 61.300 -0.017 0.000 1.149 1060 I CB 1.303 39.289 38.000 -0.024 0.000 1.315 1060 I HN 0.283 nan 8.210 nan 0.000 0.446 1061 N N 4.789 123.473 118.700 -0.026 0.000 2.499 1061 N HA 0.458 5.197 4.740 -0.002 0.000 0.281 1061 N C -1.154 174.332 175.510 -0.041 0.000 1.098 1061 N CA -0.126 52.909 53.050 -0.026 0.000 0.979 1061 N CB 1.178 39.651 38.487 -0.024 0.000 1.121 1061 N HN 0.301 nan 8.380 nan 0.000 0.466 1062 V N 3.563 123.457 119.914 -0.034 0.000 2.482 1062 V HA 0.420 4.539 4.120 -0.002 0.000 0.295 1062 V C -0.431 175.643 176.094 -0.034 0.000 1.026 1062 V CA -0.628 61.642 62.300 -0.052 0.000 0.856 1062 V CB 0.941 32.743 31.823 -0.034 0.000 1.001 1062 V HN 0.858 nan 8.190 nan 0.000 0.424 1063 E N 3.562 123.726 120.200 -0.060 0.000 2.449 1063 E HA 0.433 4.782 4.350 -0.002 0.000 0.278 1063 E C -1.378 175.182 176.600 -0.065 0.000 0.992 1063 E CA -1.035 55.344 56.400 -0.034 0.000 0.807 1063 E CB 2.081 31.768 29.700 -0.022 0.000 1.350 1063 E HN 0.411 nan 8.360 nan 0.000 0.462 1064 N N 0.610 119.300 118.700 -0.016 0.000 2.422 1064 N HA 0.427 5.166 4.740 -0.002 0.000 0.266 1064 N C -1.709 173.794 175.510 -0.010 0.000 1.007 1064 N CA -0.087 52.954 53.050 -0.015 0.000 0.941 1064 N CB 1.505 40.038 38.487 0.077 0.000 1.115 1064 N HN 0.608 nan 8.380 nan 0.000 0.492 1065 A N 3.544 126.344 122.820 -0.033 0.000 2.353 1065 A HA 0.422 4.741 4.320 -0.002 0.000 0.299 1065 A C -0.161 177.420 177.584 -0.004 0.000 1.089 1065 A CA -0.703 51.324 52.037 -0.016 0.000 0.736 1065 A CB 0.398 19.381 19.000 -0.030 0.000 1.195 1065 A HN 0.776 nan 8.150 nan 0.000 0.447 1066 N N 2.356 121.065 118.700 0.015 0.000 2.705 1066 N HA -0.184 4.555 4.740 -0.002 0.000 0.255 1066 N C -0.134 175.400 175.510 0.041 0.000 1.008 1066 N CA 1.329 54.393 53.050 0.024 0.000 0.742 1066 N CB -0.948 37.548 38.487 0.015 0.000 0.906 1066 N HN 0.826 nan 8.380 nan 0.000 0.541 1067 N N -2.730 116.009 118.700 0.065 0.000 2.725 1067 N HA -0.204 4.535 4.740 -0.002 0.000 0.249 1067 N C -0.145 175.451 175.510 0.144 0.000 1.103 1067 N CA 1.446 54.565 53.050 0.114 0.000 0.707 1067 N CB -1.168 37.378 38.487 0.099 0.000 1.043 1067 N HN 0.854 nan 8.380 nan 0.000 0.553 1068 A N -0.798 122.055 122.820 0.055 0.000 2.593 1068 A HA 0.743 5.062 4.320 -0.002 0.000 0.290 1068 A C -0.977 176.398 177.584 -0.348 0.000 1.126 1068 A CA -0.736 51.261 52.037 -0.066 0.000 0.695 1068 A CB 1.216 20.187 19.000 -0.050 0.000 1.290 1068 A HN 0.143 nan 8.150 nan 0.000 0.414 1069 L N 1.056 121.828 121.223 -0.751 0.000 2.282 1069 L HA 0.431 4.770 4.340 -0.002 0.000 0.287 1069 L C 0.266 176.886 176.870 -0.416 0.000 1.075 1069 L CA 0.058 54.422 54.840 -0.795 0.000 0.839 1069 L CB 0.197 41.466 42.059 -1.316 0.000 1.219 1069 L HN 0.625 nan 8.230 nan 0.000 0.434 1070 K N 5.750 125.995 120.400 -0.258 0.000 2.258 1070 K HA 0.445 4.765 4.320 -0.002 0.000 0.284 1070 K C -1.023 175.485 176.600 -0.153 0.000 1.051 1070 K CA -0.352 55.834 56.287 -0.167 0.000 0.923 1070 K CB 0.531 32.968 32.500 -0.106 0.000 1.046 1070 K HN 0.641 nan 8.250 nan 0.000 0.474 1071 I N 3.429 123.914 120.570 -0.141 0.000 2.382 1071 I HA 0.157 4.326 4.170 -0.002 0.000 0.285 1071 I C -0.528 175.538 176.117 -0.085 0.000 1.007 1071 I CA -0.515 60.713 61.300 -0.120 0.000 1.142 1071 I CB 1.916 39.830 38.000 -0.143 0.000 1.289 1071 I HN 0.507 nan 8.210 nan 0.000 0.453 1072 S N 4.868 120.528 115.700 -0.066 0.000 2.593 1072 S HA 0.422 4.891 4.470 -0.002 0.000 0.297 1072 S C 0.434 175.010 174.600 -0.040 0.000 1.112 1072 S CA -0.573 57.597 58.200 -0.050 0.000 1.043 1072 S CB 1.264 64.439 63.200 -0.041 0.000 1.054 1072 S HN 0.758 nan 8.310 nan 0.000 0.516 1073 N N 0.117 118.796 118.700 -0.035 0.000 2.829 1073 N HA -0.137 4.602 4.740 -0.002 0.000 0.250 1073 N C 0.557 176.052 175.510 -0.024 0.000 1.090 1073 N CA 0.428 53.462 53.050 -0.026 0.000 0.781 1073 N CB -1.646 36.829 38.487 -0.020 0.000 1.124 1073 N HN 0.526 nan 8.380 nan 0.000 0.559 1074 L N 0.516 121.720 121.223 -0.030 0.000 2.012 1074 L HA -0.136 4.203 4.340 -0.002 0.000 0.210 1074 L C 2.366 179.227 176.870 -0.014 0.000 1.073 1074 L CA 1.765 56.591 54.840 -0.024 0.000 0.748 1074 L CB -0.418 41.621 42.059 -0.035 0.000 0.891 1074 L HN 0.408 nan 8.230 nan 0.000 0.431 1075 N N -0.447 118.242 118.700 -0.019 0.000 2.106 1075 N HA -0.163 4.576 4.740 -0.002 0.000 0.188 1075 N C 1.913 177.419 175.510 -0.006 0.000 1.029 1075 N CA 1.527 54.571 53.050 -0.011 0.000 0.848 1075 N CB 0.151 38.627 38.487 -0.018 0.000 1.007 1075 N HN 0.178 nan 8.380 nan 0.000 0.423 1076 S N 0.467 116.161 115.700 -0.010 0.000 2.400 1076 S HA -0.050 4.419 4.470 -0.002 0.000 0.232 1076 S C 1.449 176.049 174.600 -0.001 0.000 1.025 1076 S CA 1.134 59.331 58.200 -0.006 0.000 0.993 1076 S CB -0.032 63.163 63.200 -0.009 0.000 0.808 1076 S HN 0.236 nan 8.310 nan 0.000 0.478 1077 K N 0.382 120.781 120.400 -0.000 0.000 2.417 1077 K HA 0.280 4.599 4.320 -0.002 0.000 0.196 1077 K C 1.084 177.692 176.600 0.012 0.000 1.023 1077 K CA 0.355 56.645 56.287 0.005 0.000 1.122 1077 K CB -0.226 32.276 32.500 0.003 0.000 0.850 1077 K HN 0.326 nan 8.250 nan 0.000 0.521 1078 G N -0.003 108.805 108.800 0.013 0.000 2.148 1078 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.254 1078 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.254 1078 G C 0.316 175.234 174.900 0.030 0.000 0.981 1078 G CA 0.545 45.658 45.100 0.021 0.000 0.670 1078 G HN 0.272 nan 8.290 nan 0.000 0.528 1079 S N 0.716 116.430 115.700 0.024 0.000 3.812 1079 S HA 0.390 4.859 4.470 -0.002 0.000 0.195 1079 S C 1.090 175.704 174.600 0.024 0.000 1.460 1079 S CA 0.242 58.461 58.200 0.032 0.000 1.052 1079 S CB -0.498 62.714 63.200 0.020 0.000 1.385 1079 S HN 0.732 nan 8.310 nan 0.000 0.490 1080 N N 0.752 119.470 118.700 0.030 0.000 2.365 1080 N HA 0.123 4.862 4.740 -0.002 0.000 0.257 1080 N C -0.720 174.814 175.510 0.041 0.000 1.287 1080 N CA -0.547 52.519 53.050 0.026 0.000 0.882 1080 N CB 0.177 38.676 38.487 0.021 0.000 1.250 1080 N HN 0.295 nan 8.380 nan 0.000 0.507 1081 D N 1.099 121.531 120.400 0.053 0.000 2.312 1081 D HA 0.123 4.762 4.640 -0.002 0.000 0.252 1081 D C 0.213 176.549 176.300 0.061 0.000 1.150 1081 D CA -0.188 53.851 54.000 0.065 0.000 0.870 1081 D CB 1.098 41.943 40.800 0.073 0.000 1.153 1081 D HN 0.238 nan 8.370 nan 0.000 0.457 1082 L N 3.081 124.351 121.223 0.078 0.000 2.910 1082 L HA 0.094 4.433 4.340 -0.002 0.000 0.252 1082 L C 1.029 177.973 176.870 0.124 0.000 1.195 1082 L CA -0.394 54.483 54.840 0.062 0.000 1.003 1082 L CB 0.162 42.278 42.059 0.096 0.000 1.328 1082 L HN 0.246 nan 8.230 nan 0.000 0.540 1083 S N -1.603 114.170 115.700 0.121 0.000 2.632 1083 S HA 0.218 4.687 4.470 -0.002 0.000 0.267 1083 S C 0.895 175.572 174.600 0.128 0.000 1.276 1083 S CA -0.613 57.667 58.200 0.133 0.000 0.998 1083 S CB 1.531 64.791 63.200 0.099 0.000 0.953 1083 S HN 0.227 nan 8.310 nan 0.000 0.547 1084 E N 1.211 121.490 120.200 0.132 0.000 2.107 1084 E HA -0.004 4.345 4.350 -0.002 0.000 0.191 1084 E C 1.770 178.491 176.600 0.202 0.000 0.982 1084 E CA 0.958 57.441 56.400 0.138 0.000 0.809 1084 E CB -0.388 29.380 29.700 0.113 0.000 0.756 1084 E HN 0.892 nan 8.360 nan 0.000 0.459 1085 G N 0.448 109.325 108.800 0.128 0.000 2.921 1085 G HA2 -0.093 3.866 3.960 -0.002 0.000 0.213 1085 G HA3 -0.093 3.866 3.960 -0.002 0.000 0.213 1085 G C 1.009 175.815 174.900 -0.156 0.000 1.143 1085 G CA -0.212 44.926 45.100 0.063 0.000 0.764 1085 G HN 0.039 nan 8.290 nan 0.000 0.542 1086 N N 0.597 119.239 118.700 -0.096 0.000 2.380 1086 N HA 0.147 4.886 4.740 -0.002 0.000 0.255 1086 N C 1.367 176.780 175.510 -0.161 0.000 1.158 1086 N CA -0.803 52.177 53.050 -0.117 0.000 0.878 1086 N CB -0.230 38.261 38.487 0.007 0.000 1.138 1086 N HN 0.257 nan 8.380 nan 0.000 0.509 1087 F N -2.016 117.859 119.950 -0.125 0.000 2.408 1087 F HA 0.080 4.606 4.527 -0.002 0.000 0.300 1087 F C 1.146 176.891 175.800 -0.091 0.000 1.090 1087 F CA 0.064 57.949 58.000 -0.192 0.000 1.427 1087 F CB -0.975 37.764 39.000 -0.434 0.000 1.070 1087 F HN 0.054 nan 8.300 nan 0.000 0.549 1088 W N 1.229 122.290 121.300 -0.398 0.000 2.387 1088 W HA -0.036 4.623 4.660 -0.002 0.000 0.272 1088 W C 2.379 178.972 176.519 0.124 0.000 1.224 1088 W CA 1.119 58.439 57.345 -0.041 0.000 1.210 1088 W CB -0.487 28.846 29.460 -0.213 0.000 1.125 1088 W HN 0.155 nan 8.180 nan 0.000 0.572 1089 A N -0.286 122.682 122.820 0.248 0.000 2.169 1089 A HA 0.010 4.329 4.320 -0.002 0.000 0.212 1089 A C 0.951 178.642 177.584 0.179 0.000 1.153 1089 A CA 0.426 52.575 52.037 0.186 0.000 0.756 1089 A CB -0.469 18.601 19.000 0.117 0.000 0.813 1089 A HN 0.071 nan 8.150 nan 0.000 0.471 1090 N N -0.683 118.152 118.700 0.224 0.000 2.458 1090 N HA 0.294 5.033 4.740 -0.002 0.000 0.271 1090 N C -0.145 175.458 175.510 0.156 0.000 1.210 1090 N CA -0.456 52.699 53.050 0.175 0.000 0.978 1090 N CB 0.935 39.524 38.487 0.170 0.000 1.206 1090 N HN -0.001 nan 8.380 nan 0.000 0.536 1091 V N 0.641 120.598 119.914 0.072 0.000 2.999 1091 V HA 0.057 4.176 4.120 -0.002 0.000 0.307 1091 V C 0.152 176.209 176.094 -0.062 0.000 1.084 1091 V CA 0.180 62.488 62.300 0.014 0.000 1.155 1091 V CB 0.124 31.940 31.823 -0.012 0.000 0.975 1091 V HN 0.508 nan 8.190 nan 0.000 0.490 1092 R N 6.084 126.508 120.500 -0.127 0.000 2.494 1092 R HA 0.642 4.981 4.340 -0.002 0.000 0.305 1092 R C -1.114 175.089 176.300 -0.162 0.000 0.959 1092 R CA -0.535 55.387 56.100 -0.298 0.000 0.864 1092 R CB 1.752 31.838 30.300 -0.358 0.000 1.159 1092 R HN 0.645 nan 8.270 nan 0.000 0.446 1093 I N 1.851 122.326 120.570 -0.158 0.000 2.465 1093 I HA 0.309 4.479 4.170 -0.002 0.000 0.291 1093 I C -0.185 175.968 176.117 0.060 0.000 1.014 1093 I CA -0.451 60.828 61.300 -0.036 0.000 1.093 1093 I CB 2.162 40.118 38.000 -0.073 0.000 1.267 1093 I HN 0.681 nan 8.210 nan 0.000 0.431 1094 S N 3.769 119.539 115.700 0.116 0.000 2.595 1094 S HA 0.755 5.224 4.470 -0.002 0.000 0.281 1094 S C -0.259 174.232 174.600 -0.182 0.000 1.117 1094 S CA -0.848 57.374 58.200 0.036 0.000 0.873 1094 S CB 2.027 65.220 63.200 -0.011 0.000 1.108 1094 S HN 0.670 nan 8.310 nan 0.000 0.477 1095 A N 0.954 123.418 122.820 -0.593 0.000 3.197 1095 A HA 0.341 4.660 4.320 -0.002 0.000 0.263 1095 A C 0.502 177.994 177.584 -0.154 0.000 1.524 1095 A CA -0.479 51.107 52.037 -0.752 0.000 1.176 1095 A CB -1.075 17.224 19.000 -1.168 0.000 1.096 1095 A HN 0.757 nan 8.150 nan 0.000 0.655 1096 D N 0.645 121.004 120.400 -0.069 0.000 2.221 1096 D HA -0.162 4.477 4.640 -0.002 0.000 0.204 1096 D C 1.347 177.675 176.300 0.046 0.000 0.982 1096 D CA 1.743 55.753 54.000 0.017 0.000 0.857 1096 D CB -0.025 40.788 40.800 0.021 0.000 0.934 1096 D HN 0.809 nan 8.370 nan 0.000 0.475 1097 I N -3.564 117.039 120.570 0.054 0.000 3.762 1097 I HA 0.303 4.473 4.170 -0.002 0.000 0.333 1097 I C 1.167 177.354 176.117 0.117 0.000 1.566 1097 I CA -0.749 60.590 61.300 0.066 0.000 1.129 1097 I CB 0.009 38.042 38.000 0.054 0.000 1.218 1097 I HN -0.157 nan 8.210 nan 0.000 0.456 1098 W N 3.220 124.462 121.300 -0.097 0.000 2.378 1098 W HA 0.151 4.810 4.660 -0.001 0.000 0.313 1098 W C 1.925 178.348 176.519 -0.160 0.000 1.197 1098 W CA 2.382 59.654 57.345 -0.122 0.000 1.304 1098 W CB -0.459 28.931 29.460 -0.116 0.000 1.148 1098 W HN 0.455 nan 8.180 nan 0.000 0.494 1099 G N 0.501 109.164 108.800 -0.227 0.000 2.168 1099 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.263 1099 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.263 1099 G C 0.433 174.902 174.900 -0.720 0.000 0.977 1099 G CA 0.821 45.687 45.100 -0.390 0.000 0.659 1099 G HN 0.456 nan 8.290 nan 0.000 0.533 1100 Q N -0.322 118.572 119.800 -1.510 0.000 2.699 1100 Q HA 0.826 5.165 4.340 -0.002 0.000 0.240 1100 Q C 0.376 175.419 176.000 -1.595 0.000 1.033 1100 Q CA 0.020 54.914 55.803 -1.515 0.000 0.938 1100 Q CB 1.545 29.236 28.738 -1.744 0.000 1.312 1100 Q HN 0.996 nan 8.270 nan 0.000 0.507 1101 S N -1.064 114.062 115.700 -0.957 0.000 2.550 1101 S HA 0.780 5.249 4.470 -0.002 0.000 0.270 1101 S C -0.987 173.584 174.600 -0.049 0.000 1.145 1101 S CA -0.804 57.129 58.200 -0.445 0.000 0.852 1101 S CB 0.919 63.971 63.200 -0.246 0.000 1.119 1101 S HN 0.439 nan 8.310 nan 0.000 0.465 1102 I N 2.238 122.899 120.570 0.152 0.000 2.478 1102 I HA 0.375 4.544 4.170 -0.002 0.000 0.287 1102 I C -0.796 175.361 176.117 0.066 0.000 1.042 1102 I CA -0.695 60.710 61.300 0.176 0.000 1.067 1102 I CB 2.057 40.239 38.000 0.303 0.000 1.233 1102 I HN 0.707 nan 8.210 nan 0.000 0.431 1103 N N 7.268 126.004 118.700 0.060 0.000 2.411 1103 N HA 0.245 4.984 4.740 -0.002 0.000 0.259 1103 N C 0.152 175.688 175.510 0.044 0.000 1.103 1103 N CA -0.161 52.920 53.050 0.052 0.000 0.954 1103 N CB 0.780 39.304 38.487 0.062 0.000 1.085 1103 N HN 0.675 nan 8.380 nan 0.000 0.485 1104 I N 0.923 121.493 120.570 0.001 0.000 3.877 1104 I HA 0.293 4.462 4.170 -0.002 0.000 0.332 1104 I C -0.220 175.936 176.117 0.064 0.000 1.525 1104 I CA -0.879 60.408 61.300 -0.022 0.000 1.146 1104 I CB -0.407 37.427 38.000 -0.277 0.000 1.137 1104 I HN 0.243 nan 8.210 nan 0.000 0.424 1105 Y N 3.152 123.458 120.300 0.012 0.000 2.721 1105 Y HA 0.349 4.899 4.550 -0.001 0.000 0.329 1105 Y C 1.501 177.412 175.900 0.019 0.000 1.211 1105 Y CA 1.400 59.509 58.100 0.016 0.000 1.512 1105 Y CB 0.545 39.014 38.460 0.015 0.000 1.249 1105 Y HN 0.521 nan 8.280 nan 0.000 0.549 1106 G N 3.528 111.952 108.800 -0.627 0.000 2.199 1106 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.254 1106 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.254 1106 G C -0.071 174.730 174.900 -0.166 0.000 0.982 1106 G CA 0.116 44.981 45.100 -0.391 0.000 0.632 1106 G HN 0.625 nan 8.290 nan 0.000 0.529 1107 D N 0.004 120.358 120.400 -0.078 0.000 2.344 1107 D HA 0.536 5.175 4.640 -0.002 0.000 0.244 1107 D C 1.621 177.875 176.300 -0.076 0.000 1.134 1107 D CA 0.976 55.000 54.000 0.041 0.000 0.930 1107 D CB 1.281 42.232 40.800 0.251 0.000 1.175 1107 D HN 0.437 nan 8.370 nan 0.000 0.437 1108 T N -2.771 111.767 114.554 -0.027 0.000 3.041 1108 T HA 0.217 4.566 4.350 -0.002 0.000 0.276 1108 T C 0.348 175.031 174.700 -0.028 0.000 0.948 1108 T CA -0.241 61.749 62.100 -0.183 0.000 0.885 1108 T CB 0.538 69.326 68.868 -0.132 0.000 1.175 1108 T HN 0.170 nan 8.240 nan 0.000 0.529 1109 K N 0.778 121.330 120.400 0.253 0.000 2.426 1109 K HA 0.697 5.017 4.320 -0.002 0.000 0.251 1109 K C -2.093 174.732 176.600 0.376 0.000 0.941 1109 K CA -1.001 55.473 56.287 0.311 0.000 0.808 1109 K CB 2.774 35.341 32.500 0.111 0.000 1.265 1109 K HN 0.066 nan 8.250 nan 0.000 0.432 1110 L N 1.757 123.077 121.223 0.161 0.000 2.345 1110 L HA 0.436 4.775 4.340 -0.002 0.000 0.274 1110 L C -1.062 175.687 176.870 -0.202 0.000 0.999 1110 L CA 0.334 55.013 54.840 -0.268 0.000 0.849 1110 L CB 1.488 43.234 42.059 -0.521 0.000 1.220 1110 L HN 0.638 nan 8.230 nan 0.000 0.422 1114 V N 2.359 122.229 119.914 -0.073 0.000 2.409 1114 V HA 0.578 4.697 4.120 -0.002 0.000 0.291 1114 V C -0.037 176.137 176.094 0.135 0.000 1.020 1114 V CA -0.524 61.777 62.300 0.002 0.000 0.848 1114 V CB 1.295 33.120 31.823 0.003 0.000 0.990 1114 V HN 0.368 nan 8.190 nan 0.000 0.430 1115 I N 3.756 124.408 120.570 0.136 0.000 2.646 1115 I HA 0.936 5.105 4.170 -0.002 0.000 0.299 1115 I C 0.173 176.374 176.117 0.142 0.000 1.036 1115 I CA -0.253 61.152 61.300 0.175 0.000 1.074 1115 I CB 2.120 40.168 38.000 0.081 0.000 1.258 1115 I HN 0.761 nan 8.210 nan 0.000 0.430 1116 A N 5.534 128.443 122.820 0.148 0.000 2.612 1116 A HA 0.743 5.063 4.320 -0.002 0.000 0.293 1116 A C -2.500 175.132 177.584 0.079 0.000 1.075 1116 A CA -0.982 51.074 52.037 0.031 0.000 0.680 1116 A CB 1.268 20.192 19.000 -0.127 0.000 1.279 1116 A HN 0.468 nan 8.150 nan 0.000 0.411 1117 P HA 0.041 nan 4.420 nan 0.000 0.229 1117 P C 0.552 177.917 177.300 0.110 0.000 1.160 1117 P CA 1.376 64.525 63.100 0.083 0.000 0.777 1117 P CB 0.411 32.125 31.700 0.023 0.000 0.814 1118 T N -1.428 113.070 114.554 -0.094 0.000 2.821 1118 T HA 0.483 4.832 4.350 -0.002 0.000 0.306 1118 T C -3.102 171.211 174.700 -0.645 0.000 1.313 1118 T CA -2.165 59.666 62.100 -0.448 0.000 1.012 1118 T CB 1.338 70.016 68.868 -0.315 0.000 1.298 1118 T HN -0.363 nan 8.240 nan 0.000 0.502 1119 P HA 0.311 nan 4.420 nan 0.000 0.266 1119 P C -0.927 175.960 177.300 -0.687 0.000 1.195 1119 P CA -0.143 62.495 63.100 -0.770 0.000 0.768 1119 P CB 0.509 31.943 31.700 -0.443 0.000 0.838 1120 V N 0.427 119.737 119.914 -1.005 0.000 3.167 1120 V HA 0.663 4.783 4.120 -0.002 0.000 0.310 1120 V C -1.035 174.891 176.094 -0.278 0.000 1.207 1120 V CA -0.958 61.023 62.300 -0.531 0.000 1.059 1120 V CB 2.547 34.097 31.823 -0.454 0.000 1.079 1120 V HN 0.199 nan 8.190 nan 0.000 0.446 1121 N N 0.352 118.995 118.700 -0.095 0.000 2.392 1121 N HA 0.795 5.535 4.740 -0.002 0.000 0.283 1121 N C -1.147 174.299 175.510 -0.106 0.000 1.003 1121 N CA -0.207 52.828 53.050 -0.025 0.000 0.892 1121 N CB 1.784 40.334 38.487 0.104 0.000 1.193 1121 N HN 0.703 nan 8.380 nan 0.000 0.487 1122 V N 0.445 120.259 119.914 -0.167 0.000 2.760 1122 V HA 0.522 4.641 4.120 -0.002 0.000 0.309 1122 V C -0.404 175.536 176.094 -0.257 0.000 1.077 1122 V CA -0.742 61.469 62.300 -0.149 0.000 0.910 1122 V CB 2.112 33.912 31.823 -0.038 0.000 1.008 1122 V HN 0.642 nan 8.190 nan 0.000 0.424 1123 S N 4.929 120.512 115.700 -0.195 0.000 2.502 1123 S HA 0.845 5.314 4.470 -0.002 0.000 0.304 1123 S C -1.125 173.395 174.600 -0.133 0.000 1.097 1123 S CA -0.445 57.641 58.200 -0.190 0.000 1.045 1123 S CB 0.796 63.915 63.200 -0.135 0.000 1.019 1123 S HN 0.562 nan 8.310 nan 0.000 0.481 1124 I N 3.214 123.687 120.570 -0.161 0.000 2.569 1124 I HA 0.627 4.796 4.170 -0.002 0.000 0.290 1124 I C -0.344 175.630 176.117 -0.239 0.000 1.088 1124 I CA -0.838 60.364 61.300 -0.163 0.000 1.047 1124 I CB 2.102 39.998 38.000 -0.173 0.000 1.237 1124 I HN 0.758 nan 8.210 nan 0.000 0.421 1125 A N 4.464 127.107 122.820 -0.295 0.000 2.374 1125 A HA 0.986 5.305 4.320 -0.002 0.000 0.317 1125 A C -0.923 176.484 177.584 -0.295 0.000 1.094 1125 A CA -0.500 51.198 52.037 -0.565 0.000 0.765 1125 A CB 1.792 19.909 19.000 -1.473 0.000 1.268 1125 A HN 0.828 nan 8.150 nan 0.000 0.438 1126 A N 1.081 123.717 122.820 -0.306 0.000 2.454 1126 A HA 0.801 5.120 4.320 -0.002 0.000 0.302 1126 A C -1.022 176.461 177.584 -0.169 0.000 1.079 1126 A CA -0.402 51.531 52.037 -0.173 0.000 0.731 1126 A CB 0.991 19.872 19.000 -0.199 0.000 1.299 1126 A HN 0.799 nan 8.150 nan 0.000 0.413 1127 I N 2.222 122.720 120.570 -0.119 0.000 2.623 1127 I HA 0.255 4.424 4.170 -0.002 0.000 0.275 1127 I C -2.670 173.409 176.117 -0.062 0.000 1.108 1127 I CA -1.661 59.548 61.300 -0.151 0.000 1.120 1127 I CB 1.816 39.628 38.000 -0.313 0.000 1.249 1127 I HN 0.333 nan 8.210 nan 0.000 0.500 1128 P HA 0.215 nan 4.420 nan 0.000 0.272 1128 P C -0.979 176.381 177.300 0.099 0.000 1.223 1128 P CA -0.098 63.050 63.100 0.081 0.000 0.784 1128 P CB 0.621 32.374 31.700 0.088 0.000 0.923 1129 Q N 0.301 120.189 119.800 0.145 0.000 2.413 1129 Q HA 0.650 4.989 4.340 -0.002 0.000 0.276 1129 Q C -0.589 175.519 176.000 0.180 0.000 1.099 1129 Q CA -0.725 55.178 55.803 0.166 0.000 0.814 1129 Q CB 2.288 31.127 28.738 0.169 0.000 1.379 1129 Q HN 0.543 nan 8.270 nan 0.000 0.436 1130 S N -0.940 114.867 115.700 0.179 0.000 2.732 1130 S HA 0.370 4.839 4.470 -0.002 0.000 0.293 1130 S C 0.632 175.282 174.600 0.083 0.000 1.159 1130 S CA -0.254 58.029 58.200 0.139 0.000 0.847 1130 S CB 1.451 64.752 63.200 0.169 0.000 1.169 1130 S HN 0.548 nan 8.310 nan 0.000 0.501 1131 S N 0.246 115.965 115.700 0.031 0.000 2.359 1131 S HA -0.133 4.336 4.470 -0.002 0.000 0.224 1131 S C 1.749 176.321 174.600 -0.047 0.000 1.035 1131 S CA 2.479 60.676 58.200 -0.004 0.000 1.018 1131 S CB -1.172 62.015 63.200 -0.022 0.000 0.876 1131 S HN 1.110 nan 8.310 nan 0.000 0.448 1132 T N -1.917 112.541 114.554 -0.161 0.000 3.069 1132 T HA 0.221 4.570 4.350 -0.002 0.000 0.252 1132 T C 0.077 174.553 174.700 -0.373 0.000 1.053 1132 T CA -0.240 61.686 62.100 -0.290 0.000 0.964 1132 T CB -0.153 68.469 68.868 -0.409 0.000 1.005 1132 T HN 0.419 nan 8.240 nan 0.000 0.532 1133 H N 0.458 119.585 119.070 0.096 0.000 2.675 1133 H HA 0.502 5.057 4.556 -0.001 0.000 0.258 1133 H C 1.083 176.497 175.328 0.144 0.000 1.271 1133 H CA -0.624 55.494 56.048 0.117 0.000 1.462 1133 H CB 0.994 30.819 29.762 0.106 0.000 1.467 1133 H HN 0.352 nan 8.280 nan 0.000 0.501 1134 G N 0.706 109.662 108.800 0.260 0.000 2.712 1134 G HA2 -0.054 3.905 3.960 -0.002 0.000 0.212 1134 G HA3 -0.054 3.905 3.960 -0.002 0.000 0.212 1134 G C 0.087 175.237 174.900 0.416 0.000 1.142 1134 G CA 0.123 45.391 45.100 0.281 0.000 0.789 1134 G HN 0.467 nan 8.290 nan 0.000 0.535 1135 W N -0.982 120.418 121.300 0.167 0.000 3.419 1135 W HA 0.489 5.148 4.660 -0.002 0.000 0.298 1135 W C -1.509 175.113 176.519 0.171 0.000 1.260 1135 W CA -0.392 57.057 57.345 0.174 0.000 1.199 1135 W CB 1.412 30.974 29.460 0.170 0.000 1.349 1135 W HN 0.212 nan 8.180 nan 0.000 0.557 1136 G N 3.486 112.064 108.800 -0.371 0.000 2.728 1136 G HA2 0.197 4.156 3.960 -0.002 0.000 0.294 1136 G HA3 0.197 4.156 3.960 -0.002 0.000 0.294 1136 G C -1.358 173.389 174.900 -0.255 0.000 1.398 1136 G CA -0.829 44.219 45.100 -0.086 0.000 1.183 1136 G HN 0.286 nan 8.290 nan 0.000 0.578 1137 N N 2.518 121.324 118.700 0.176 0.000 2.468 1137 N HA 0.257 4.996 4.740 -0.002 0.000 0.265 1137 N C -2.390 173.205 175.510 0.142 0.000 1.199 1137 N CA -0.759 52.510 53.050 0.364 0.000 0.928 1137 N CB 1.293 40.149 38.487 0.614 0.000 1.059 1137 N HN 0.194 nan 8.380 nan 0.000 0.467 1138 P HA 0.017 nan 4.420 nan 0.000 0.268 1138 P C 0.999 178.316 177.300 0.028 0.000 1.205 1138 P CA -0.000 62.972 63.100 -0.213 0.000 0.771 1138 P CB 0.547 31.763 31.700 -0.807 0.000 0.858 1139 T N 0.892 115.448 114.554 0.002 0.000 2.942 1139 T HA -0.011 4.339 4.350 -0.002 0.000 0.265 1139 T C 0.599 175.363 174.700 0.108 0.000 1.062 1139 T CA 0.424 62.574 62.100 0.083 0.000 1.139 1139 T CB -0.172 68.722 68.868 0.043 0.000 0.883 1139 T HN 0.622 nan 8.240 nan 0.000 0.468 1140 R N -0.376 120.116 120.500 -0.013 0.000 2.690 1140 R HA 0.712 5.052 4.340 -0.002 0.000 0.269 1140 R C -1.762 174.405 176.300 -0.222 0.000 1.037 1140 R CA -0.927 55.179 56.100 0.010 0.000 0.877 1140 R CB 0.881 31.199 30.300 0.031 0.000 1.255 1140 R HN 0.096 nan 8.270 nan 0.000 0.467 1141 A N 2.417 125.148 122.820 -0.148 0.000 2.293 1141 A HA 0.625 4.944 4.320 -0.002 0.000 0.302 1141 A C -0.276 177.229 177.584 -0.131 0.000 1.119 1141 A CA -0.824 51.064 52.037 -0.249 0.000 0.823 1141 A CB 0.643 19.570 19.000 -0.121 0.000 1.097 1141 A HN 0.512 nan 8.150 nan 0.000 0.491 1142 I N 1.220 121.693 120.570 -0.160 0.000 2.412 1142 I HA 0.461 4.630 4.170 -0.002 0.000 0.296 1142 I C 0.011 176.017 176.117 -0.185 0.000 0.987 1142 I CA -0.394 60.827 61.300 -0.130 0.000 1.180 1142 I CB 1.540 39.465 38.000 -0.126 0.000 1.340 1142 I HN 0.687 nan 8.210 nan 0.000 0.455 1143 R N 3.985 124.353 120.500 -0.220 0.000 2.711 1143 R HA 0.726 5.065 4.340 -0.002 0.000 0.284 1143 R C -0.918 175.062 176.300 -0.534 0.000 0.968 1143 R CA -0.746 55.072 56.100 -0.471 0.000 0.924 1143 R CB 2.046 31.884 30.300 -0.770 0.000 1.162 1143 R HN 0.456 nan 8.270 nan 0.000 0.465 1144 V N -1.276 118.289 119.914 -0.581 0.000 2.540 1144 V HA 0.744 4.863 4.120 -0.002 0.000 0.302 1144 V C -1.099 174.770 176.094 -0.375 0.000 1.035 1144 V CA -1.104 60.975 62.300 -0.368 0.000 0.873 1144 V CB 1.243 32.918 31.823 -0.247 0.000 0.992 1144 V HN 0.681 nan 8.190 nan 0.000 0.428 1145 W N 1.630 123.020 121.300 0.150 0.000 2.594 1145 W HA 0.637 5.297 4.660 -0.000 0.000 0.365 1145 W C 1.990 178.669 176.519 0.267 0.000 1.196 1145 W CA 0.001 57.444 57.345 0.163 0.000 1.258 1145 W CB 1.331 30.838 29.460 0.079 0.000 1.405 1145 W HN 0.805 nan 8.180 nan 0.000 0.640 1146 T N -2.125 112.671 114.554 0.403 0.000 2.737 1146 T HA -0.344 4.005 4.350 -0.002 0.000 0.269 1146 T C 1.058 175.932 174.700 0.290 0.000 1.040 1146 T CA 1.995 64.233 62.100 0.230 0.000 1.142 1146 T CB -0.780 68.126 68.868 0.064 0.000 0.861 1146 T HN 0.584 nan 8.240 nan 0.000 0.456 1147 N N 1.368 120.224 118.700 0.259 0.000 2.550 1147 N HA -0.029 4.710 4.740 -0.002 0.000 0.186 1147 N C 1.538 177.166 175.510 0.197 0.000 1.110 1147 N CA 0.637 53.801 53.050 0.191 0.000 0.912 1147 N CB -0.308 38.256 38.487 0.129 0.000 0.968 1147 N HN 0.353 nan 8.380 nan 0.000 0.448 1148 N N -0.578 118.269 118.700 0.245 0.000 2.373 1148 N HA 0.052 4.791 4.740 -0.002 0.000 0.181 1148 N C -0.804 174.694 175.510 -0.020 0.000 1.082 1148 N CA 0.168 53.268 53.050 0.084 0.000 0.885 1148 N CB 0.097 38.580 38.487 -0.007 0.000 0.977 1148 N HN 0.181 nan 8.380 nan 0.000 0.462 1149 F N 1.010 121.012 119.950 0.087 0.000 2.427 1149 F HA 0.232 4.758 4.527 -0.002 0.000 0.352 1149 F C 0.631 176.541 175.800 0.183 0.000 1.100 1149 F CA -0.577 57.500 58.000 0.127 0.000 1.191 1149 F CB 0.986 40.073 39.000 0.144 0.000 1.128 1149 F HN -0.357 nan 8.300 nan 0.000 0.533 1150 V N 3.434 123.495 119.914 0.246 0.000 2.435 1150 V HA 0.609 4.728 4.120 -0.002 0.000 0.290 1150 V C 0.154 176.272 176.094 0.040 0.000 1.030 1150 V CA -1.306 61.080 62.300 0.143 0.000 0.881 1150 V CB 1.314 33.157 31.823 0.034 0.000 0.983 1150 V HN 0.903 nan 8.190 nan 0.000 0.445 1151 A N 4.965 127.716 122.820 -0.114 0.000 2.488 1151 A HA 0.470 4.789 4.320 -0.002 0.000 0.249 1151 A C 0.151 177.561 177.584 -0.290 0.000 1.083 1151 A CA -0.177 51.532 52.037 -0.546 0.000 0.768 1151 A CB 0.121 18.864 19.000 -0.429 0.000 1.017 1151 A HN 0.754 nan 8.150 nan 0.000 0.496 1152 Q N 0.715 120.332 119.800 -0.305 0.000 2.195 1152 Q HA 0.317 4.656 4.340 -0.002 0.000 0.250 1152 Q C 1.565 177.487 176.000 -0.130 0.000 0.988 1152 Q CA 0.302 56.014 55.803 -0.152 0.000 0.911 1152 Q CB 0.803 29.482 28.738 -0.098 0.000 1.258 1152 Q HN 0.929 nan 8.270 nan 0.000 0.475 1153 T N -2.216 112.292 114.554 -0.077 0.000 2.822 1153 T HA -0.190 4.159 4.350 -0.002 0.000 0.270 1153 T C 0.808 175.477 174.700 -0.052 0.000 1.064 1153 T CA 1.779 63.845 62.100 -0.056 0.000 1.131 1153 T CB -0.164 68.684 68.868 -0.034 0.000 0.858 1153 T HN 0.630 nan 8.240 nan 0.000 0.483 1154 D N 0.705 121.073 120.400 -0.052 0.000 2.328 1154 D HA 0.254 4.893 4.640 -0.002 0.000 0.226 1154 D C 1.658 177.932 176.300 -0.044 0.000 1.066 1154 D CA 0.531 54.509 54.000 -0.036 0.000 0.861 1154 D CB -0.641 40.147 40.800 -0.020 0.000 0.912 1154 D HN 0.615 nan 8.370 nan 0.000 0.521 1155 G N 0.083 108.830 108.800 -0.089 0.000 2.241 1155 G HA2 -0.303 3.656 3.960 -0.002 0.000 0.244 1155 G HA3 -0.303 3.656 3.960 -0.002 0.000 0.244 1155 G C 0.652 175.477 174.900 -0.124 0.000 0.998 1155 G CA 0.624 45.666 45.100 -0.096 0.000 0.621 1155 G HN 0.791 nan 8.290 nan 0.000 0.519 1156 T N -1.628 112.873 114.554 -0.090 0.000 2.770 1156 T HA 0.643 4.992 4.350 -0.002 0.000 0.281 1156 T C -0.075 174.530 174.700 -0.159 0.000 0.981 1156 T CA -0.163 61.949 62.100 0.020 0.000 0.955 1156 T CB 1.532 70.433 68.868 0.055 0.000 1.060 1156 T HN 0.457 nan 8.240 nan 0.000 0.531 1157 Y N -0.570 119.778 120.300 0.080 0.000 2.499 1157 Y HA 0.695 5.244 4.550 -0.002 0.000 0.347 1157 Y C 0.282 176.352 175.900 0.283 0.000 0.987 1157 Y CA -1.151 57.052 58.100 0.172 0.000 1.044 1157 Y CB 2.270 40.839 38.460 0.182 0.000 1.245 1157 Y HN 0.789 nan 8.280 nan 0.000 0.461 1158 K N 1.512 122.121 120.400 0.349 0.000 2.464 1158 K HA 0.930 5.249 4.320 -0.002 0.000 0.253 1158 K C -1.792 174.710 176.600 -0.163 0.000 0.933 1158 K CA -0.688 55.688 56.287 0.148 0.000 0.801 1158 K CB 1.848 34.372 32.500 0.040 0.000 1.271 1158 K HN 0.804 nan 8.250 nan 0.000 0.430 1159 A N 1.795 124.311 122.820 -0.506 0.000 2.498 1159 A HA 0.609 4.928 4.320 -0.002 0.000 0.298 1159 A C -1.129 176.220 177.584 -0.391 0.000 1.075 1159 A CA -0.674 50.950 52.037 -0.689 0.000 0.714 1159 A CB 1.889 19.970 19.000 -1.533 0.000 1.299 1159 A HN 0.584 nan 8.150 nan 0.000 0.407 1160 T N 1.812 116.197 114.554 -0.281 0.000 2.795 1160 T HA 0.533 4.882 4.350 -0.002 0.000 0.282 1160 T C -0.556 174.028 174.700 -0.192 0.000 0.980 1160 T CA -0.005 61.979 62.100 -0.193 0.000 1.012 1160 T CB 0.557 69.342 68.868 -0.138 0.000 0.936 1160 T HN 0.549 nan 8.240 nan 0.000 0.457 1161 L N 3.400 124.519 121.223 -0.174 0.000 2.333 1161 L HA 0.647 4.986 4.340 -0.002 0.000 0.280 1161 L C -0.687 176.101 176.870 -0.137 0.000 1.004 1161 L CA -0.275 54.468 54.840 -0.163 0.000 0.820 1161 L CB 1.561 43.514 42.059 -0.176 0.000 1.247 1161 L HN 0.577 nan 8.230 nan 0.000 0.416 1162 T N 5.931 120.418 114.554 -0.112 0.000 2.841 1162 T HA 0.559 4.908 4.350 -0.002 0.000 0.285 1162 T C -0.460 174.201 174.700 -0.064 0.000 0.991 1162 T CA -0.225 61.824 62.100 -0.085 0.000 0.966 1162 T CB 1.322 70.154 68.868 -0.060 0.000 0.962 1162 T HN 0.363 nan 8.240 nan 0.000 0.438 1163 I N 3.270 123.812 120.570 -0.046 0.000 2.362 1163 I HA 0.394 4.563 4.170 -0.002 0.000 0.289 1163 I C 0.697 176.896 176.117 0.138 0.000 0.994 1163 I CA -0.532 60.766 61.300 -0.003 0.000 1.158 1163 I CB 1.667 39.633 38.000 -0.058 0.000 1.315 1163 I HN 0.672 nan 8.210 nan 0.000 0.451 1164 S N 2.096 117.859 115.700 0.104 0.000 2.730 1164 S HA 0.266 4.735 4.470 -0.002 0.000 0.284 1164 S C 1.132 175.755 174.600 0.037 0.000 1.153 1164 S CA -0.142 58.112 58.200 0.090 0.000 0.995 1164 S CB 1.424 64.618 63.200 -0.010 0.000 1.058 1164 S HN 0.733 nan 8.310 nan 0.000 0.552 1165 T N -0.753 113.623 114.554 -0.296 0.000 3.098 1165 T HA -0.016 4.333 4.350 -0.002 0.000 0.266 1165 T C 0.968 175.561 174.700 -0.177 0.000 1.145 1165 T CA 0.787 62.602 62.100 -0.475 0.000 1.092 1165 T CB -0.677 67.778 68.868 -0.687 0.000 0.908 1165 T HN 0.578 nan 8.240 nan 0.000 0.526 1166 N N 1.430 120.067 118.700 -0.106 0.000 2.412 1166 N HA 0.019 4.758 4.740 -0.002 0.000 0.184 1166 N C 0.681 176.173 175.510 -0.030 0.000 1.101 1166 N CA 0.590 53.603 53.050 -0.061 0.000 0.881 1166 N CB 0.191 38.647 38.487 -0.051 0.000 0.969 1166 N HN 0.534 nan 8.380 nan 0.000 0.459 1167 D N -0.952 119.439 120.400 -0.015 0.000 2.417 1167 D HA 0.042 4.681 4.640 -0.002 0.000 0.207 1167 D C -0.097 176.180 176.300 -0.039 0.000 1.075 1167 D CA 0.397 54.381 54.000 -0.027 0.000 0.851 1167 D CB 0.687 41.463 40.800 -0.040 0.000 0.976 1167 D HN -0.097 nan 8.370 nan 0.000 0.505 1168 S N 0.667 116.377 115.700 0.018 0.000 2.746 1168 S HA 0.328 4.797 4.470 -0.002 0.000 0.273 1168 S C -2.183 172.445 174.600 0.048 0.000 1.172 1168 S CA -1.404 56.810 58.200 0.023 0.000 1.116 1168 S CB 1.705 64.962 63.200 0.094 0.000 1.057 1168 S HN -0.321 nan 8.310 nan 0.000 0.483 1169 P HA -0.116 nan 4.420 nan 0.000 0.216 1169 P C 1.225 178.533 177.300 0.014 0.000 1.154 1169 P CA 1.148 64.254 63.100 0.009 0.000 0.865 1169 P CB 0.140 31.857 31.700 0.027 0.000 0.789 1170 N N -1.929 116.785 118.700 0.022 0.000 2.309 1170 N HA -0.139 4.600 4.740 -0.002 0.000 0.182 1170 N C 1.429 177.010 175.510 0.119 0.000 1.018 1170 N CA 0.542 53.613 53.050 0.035 0.000 0.876 1170 N CB -0.769 37.725 38.487 0.011 0.000 0.972 1170 N HN -0.081 nan 8.380 nan 0.000 0.434 1171 F N 1.443 121.374 119.950 -0.031 0.000 2.102 1171 F HA -0.050 4.476 4.527 -0.002 0.000 0.298 1171 F C 2.074 177.857 175.800 -0.028 0.000 1.105 1171 F CA 1.262 59.268 58.000 0.010 0.000 1.239 1171 F CB -1.225 37.804 39.000 0.048 0.000 0.991 1171 F HN 0.096 nan 8.300 nan 0.000 0.474 1172 N N -0.428 118.241 118.700 -0.052 0.000 2.120 1172 N HA -0.172 4.567 4.740 -0.002 0.000 0.188 1172 N C 1.697 177.129 175.510 -0.130 0.000 1.024 1172 N CA 2.312 55.243 53.050 -0.198 0.000 0.852 1172 N CB -0.404 37.989 38.487 -0.157 0.000 1.003 1172 N HN 0.263 nan 8.380 nan 0.000 0.424 1173 T N 0.464 114.953 114.554 -0.109 0.000 2.684 1173 T HA -0.079 4.270 4.350 -0.002 0.000 0.267 1173 T C 1.880 176.439 174.700 -0.234 0.000 1.036 1173 T CA 1.404 63.375 62.100 -0.215 0.000 1.148 1173 T CB -0.278 68.390 68.868 -0.333 0.000 0.863 1173 T HN 0.230 nan 8.240 nan 0.000 0.436 1174 I N 1.275 121.784 120.570 -0.102 0.000 2.252 1174 I HA -0.113 4.056 4.170 -0.002 0.000 0.245 1174 I C 2.876 179.039 176.117 0.078 0.000 1.102 1174 I CA 1.030 62.366 61.300 0.060 0.000 1.385 1174 I CB -0.457 37.634 38.000 0.152 0.000 1.064 1174 I HN 0.169 nan 8.210 nan 0.000 0.414 1175 A N 0.415 123.252 122.820 0.028 0.000 2.125 1175 A HA -0.166 4.153 4.320 -0.002 0.000 0.219 1175 A C 2.145 179.612 177.584 -0.195 0.000 1.156 1175 A CA 2.073 54.071 52.037 -0.066 0.000 0.671 1175 A CB -0.886 18.008 19.000 -0.176 0.000 0.794 1175 A HN 0.546 nan 8.150 nan 0.000 0.459 1176 T N -3.859 110.629 114.554 -0.110 0.000 3.044 1176 T HA 0.185 4.534 4.350 -0.002 0.000 0.260 1176 T C -0.030 174.759 174.700 0.148 0.000 1.019 1176 T CA 0.232 62.278 62.100 -0.089 0.000 0.921 1176 T CB 0.049 68.860 68.868 -0.095 0.000 1.053 1176 T HN 0.169 nan 8.240 nan 0.000 0.533 1177 D N 1.458 121.983 120.400 0.209 0.000 2.456 1177 D HA 0.603 5.242 4.640 -0.002 0.000 0.219 1177 D C 1.288 177.755 176.300 0.280 0.000 1.126 1177 D CA -0.380 53.767 54.000 0.244 0.000 0.890 1177 D CB 1.146 42.112 40.800 0.276 0.000 1.025 1177 D HN 0.186 nan 8.370 nan 0.000 0.511 1178 A N 3.515 126.456 122.820 0.201 0.000 2.024 1178 A HA -0.062 4.257 4.320 -0.002 0.000 0.220 1178 A C 1.968 179.513 177.584 -0.065 0.000 1.164 1178 A CA 1.712 53.674 52.037 -0.125 0.000 0.643 1178 A CB -0.221 18.643 19.000 -0.226 0.000 0.806 1178 A HN 0.581 nan 8.150 nan 0.000 0.451 1179 A N -1.601 121.233 122.820 0.024 0.000 2.123 1179 A HA 0.222 4.541 4.320 -0.002 0.000 0.214 1179 A C 0.724 178.327 177.584 0.032 0.000 1.152 1179 A CA 1.274 53.321 52.037 0.016 0.000 0.728 1179 A CB 0.036 19.052 19.000 0.027 0.000 0.814 1179 A HN 0.382 nan 8.150 nan 0.000 0.464 1180 D N -1.143 119.310 120.400 0.089 0.000 2.752 1180 D HA 0.142 4.781 4.640 -0.002 0.000 0.242 1180 D C 0.055 176.461 176.300 0.177 0.000 1.295 1180 D CA 0.455 54.510 54.000 0.092 0.000 0.846 1180 D CB 0.129 40.941 40.800 0.020 0.000 1.454 1180 D HN 0.025 nan 8.370 nan 0.000 0.535 1181 S N 0.155 115.944 115.700 0.148 0.000 2.574 1181 S HA 0.308 4.777 4.470 -0.002 0.000 0.242 1181 S C 0.151 174.815 174.600 0.108 0.000 0.982 1181 S CA -0.399 57.907 58.200 0.177 0.000 0.977 1181 S CB 0.270 63.633 63.200 0.272 0.000 0.814 1181 S HN 0.106 nan 8.310 nan 0.000 0.464 1182 V N 2.251 122.217 119.914 0.086 0.000 2.333 1182 V HA 0.353 4.472 4.120 -0.002 0.000 0.274 1182 V C 0.130 176.269 176.094 0.074 0.000 1.028 1182 V CA -0.780 61.553 62.300 0.055 0.000 0.851 1182 V CB 1.249 33.088 31.823 0.027 0.000 1.000 1182 V HN 0.345 nan 8.190 nan 0.000 0.456 1183 V N 5.309 125.269 119.914 0.076 0.000 2.521 1183 V HA 0.169 4.288 4.120 -0.002 0.000 0.286 1183 V C 1.345 177.612 176.094 0.289 0.000 1.034 1183 V CA 0.861 63.261 62.300 0.167 0.000 1.045 1183 V CB 1.282 33.184 31.823 0.132 0.000 0.974 1183 V HN 1.086 nan 8.190 nan 0.000 0.480 1184 T N 0.283 115.010 114.554 0.288 0.000 3.040 1184 T HA 0.297 4.646 4.350 -0.002 0.000 0.266 1184 T C 0.400 175.363 174.700 0.440 0.000 1.005 1184 T CA -0.182 62.065 62.100 0.246 0.000 0.906 1184 T CB 0.100 69.013 68.868 0.075 0.000 1.082 1184 T HN 0.544 nan 8.240 nan 0.000 0.531 1188 L N 5.268 126.388 121.223 -0.171 0.000 2.341 1188 L HA 0.595 4.934 4.340 -0.002 0.000 0.278 1188 L C -1.218 175.509 176.870 -0.237 0.000 1.005 1188 L CA -0.602 54.141 54.840 -0.163 0.000 0.818 1188 L CB 1.815 43.746 42.059 -0.212 0.000 1.259 1188 L HN 0.320 nan 8.230 nan 0.000 0.418 1189 F N 2.609 122.445 119.950 -0.190 0.000 2.404 1189 F HA 0.491 5.017 4.527 -0.001 0.000 0.354 1189 F C 0.032 175.754 175.800 -0.131 0.000 1.122 1189 F CA -0.704 57.223 58.000 -0.122 0.000 1.080 1189 F CB 1.648 40.571 39.000 -0.129 0.000 1.131 1189 F HN -0.029 nan 8.300 nan 0.000 0.471 1190 V N 2.683 122.617 119.914 0.033 0.000 2.487 1190 V HA 0.857 4.976 4.120 -0.002 0.000 0.298 1190 V C 0.091 176.184 176.094 -0.003 0.000 1.028 1190 V CA -0.784 61.501 62.300 -0.026 0.000 0.860 1190 V CB 1.482 33.250 31.823 -0.092 0.000 0.991 1190 V HN 0.882 nan 8.190 nan 0.000 0.427 1191 G N 1.921 110.712 108.800 -0.015 0.000 2.571 1191 G HA2 0.732 4.691 3.960 -0.002 0.000 0.304 1191 G HA3 0.732 4.691 3.960 -0.002 0.000 0.304 1191 G C -1.069 173.805 174.900 -0.042 0.000 1.314 1191 G CA -0.552 44.543 45.100 -0.008 0.000 0.975 1191 G HN 0.823 nan 8.290 nan 0.000 0.485 1192 S N -0.528 115.151 115.700 -0.034 0.000 2.567 1192 S HA 0.338 4.807 4.470 -0.002 0.000 0.270 1192 S C 0.180 174.762 174.600 -0.031 0.000 1.152 1192 S CA -0.468 57.703 58.200 -0.048 0.000 0.835 1192 S CB 1.408 64.571 63.200 -0.061 0.000 1.115 1192 S HN 0.819 nan 8.310 nan 0.000 0.459 1193 N N 1.315 119.995 118.700 -0.033 0.000 2.336 1193 N HA 0.097 4.836 4.740 -0.002 0.000 0.189 1193 N C 0.185 175.669 175.510 -0.044 0.000 1.113 1193 N CA -0.034 53.003 53.050 -0.022 0.000 0.858 1193 N CB 0.341 38.826 38.487 -0.004 0.000 0.970 1193 N HN 0.290 nan 8.380 nan 0.000 0.471 1194 S N -0.294 115.369 115.700 -0.062 0.000 2.537 1194 S HA 0.290 4.759 4.470 -0.002 0.000 0.301 1194 S C -0.219 174.346 174.600 -0.059 0.000 1.092 1194 S CA -0.602 57.554 58.200 -0.073 0.000 1.048 1194 S CB 1.335 64.469 63.200 -0.109 0.000 1.053 1194 S HN -0.009 nan 8.310 nan 0.000 0.501 1195 D N 2.227 122.596 120.400 -0.052 0.000 2.328 1195 D HA 0.173 4.812 4.640 -0.002 0.000 0.221 1195 D C -0.364 175.907 176.300 -0.048 0.000 1.072 1195 D CA 0.417 54.391 54.000 -0.044 0.000 0.850 1195 D CB -0.079 40.700 40.800 -0.035 0.000 0.922 1195 D HN 0.485 nan 8.370 nan 0.000 0.516 1196 N N 1.003 119.668 118.700 -0.058 0.000 2.629 1196 N HA 0.193 4.932 4.740 -0.002 0.000 0.277 1196 N C -1.248 174.224 175.510 -0.063 0.000 1.188 1196 N CA -0.495 52.522 53.050 -0.056 0.000 0.835 1196 N CB 0.573 39.032 38.487 -0.046 0.000 1.420 1196 N HN -0.009 nan 8.380 nan 0.000 0.542 1197 I N -1.070 119.460 120.570 -0.067 0.000 3.074 1197 I HA 0.813 4.983 4.170 -0.002 0.000 0.310 1197 I C -0.951 175.120 176.117 -0.077 0.000 1.153 1197 I CA -0.694 60.571 61.300 -0.059 0.000 0.993 1197 I CB 2.339 40.305 38.000 -0.057 0.000 1.237 1197 I HN 0.178 nan 8.210 nan 0.000 0.443 1198 S N 3.021 118.681 115.700 -0.067 0.000 2.569 1198 S HA 0.740 5.209 4.470 -0.002 0.000 0.280 1198 S C -0.840 173.688 174.600 -0.120 0.000 1.111 1198 S CA -0.702 57.427 58.200 -0.118 0.000 0.887 1198 S CB 2.004 65.148 63.200 -0.093 0.000 1.095 1198 S HN 0.515 nan 8.310 nan 0.000 0.476 1199 L N 1.968 123.064 121.223 -0.211 0.000 2.342 1199 L HA 0.749 5.088 4.340 -0.002 0.000 0.271 1199 L C -0.909 175.892 176.870 -0.114 0.000 1.008 1199 L CA -0.679 54.055 54.840 -0.176 0.000 0.818 1199 L CB 1.811 43.710 42.059 -0.267 0.000 1.296 1199 L HN 0.536 nan 8.230 nan 0.000 0.427 1200 D N 0.815 121.243 120.400 0.048 0.000 2.609 1200 D HA 0.251 4.890 4.640 -0.002 0.000 0.239 1200 D C -0.768 175.675 176.300 0.238 0.000 1.229 1200 D CA -0.315 53.829 54.000 0.240 0.000 0.808 1200 D CB 1.465 42.364 40.800 0.164 0.000 1.448 1200 D HN 0.478 nan 8.370 nan 0.000 0.433 1201 N N 1.094 120.001 118.700 0.346 0.000 2.714 1201 N HA -0.190 4.549 4.740 -0.002 0.000 0.253 1201 N C -0.444 175.156 175.510 0.150 0.000 1.024 1201 N CA 0.584 53.819 53.050 0.308 0.000 0.726 1201 N CB -1.245 37.331 38.487 0.148 0.000 0.908 1201 N HN 0.458 nan 8.380 nan 0.000 0.542 1202 I N 0.761 121.491 120.570 0.267 0.000 2.436 1202 I HA 0.048 4.217 4.170 -0.002 0.000 0.289 1202 I C 0.920 177.150 176.117 0.188 0.000 1.083 1202 I CA 0.188 61.565 61.300 0.128 0.000 1.372 1202 I CB 0.326 38.388 38.000 0.104 0.000 1.408 1202 I HN 0.153 nan 8.210 nan 0.000 0.516 1203 K N 5.437 125.771 120.400 -0.110 0.000 2.536 1203 K HA 0.593 4.912 4.320 -0.002 0.000 0.269 1203 K C -1.506 174.938 176.600 -0.260 0.000 0.965 1203 K CA -0.862 55.341 56.287 -0.140 0.000 0.860 1203 K CB 1.705 33.936 32.500 -0.448 0.000 1.423 1203 K HN 0.116 nan 8.250 nan 0.000 0.438 1204 F N 1.144 121.128 119.950 0.057 0.000 2.421 1204 F HA 0.477 5.003 4.527 -0.001 0.000 0.337 1204 F C 0.601 176.437 175.800 0.060 0.000 1.105 1204 F CA 0.091 58.142 58.000 0.084 0.000 1.049 1204 F CB 2.226 41.309 39.000 0.138 0.000 1.139 1204 F HN 0.822 nan 8.300 nan 0.000 0.479 1205 T N -0.417 114.286 114.554 0.248 0.000 2.754 1205 T HA 0.594 4.943 4.350 -0.002 0.000 0.296 1205 T C -0.898 173.876 174.700 0.124 0.000 1.205 1205 T CA -1.236 60.942 62.100 0.130 0.000 1.009 1205 T CB 1.969 70.856 68.868 0.032 0.000 1.368 1205 T HN 0.472 nan 8.240 nan 0.000 0.509 1206 K N 0.000 120.437 120.400 0.062 0.000 2.780 1206 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 1206 K CA 0.000 56.306 56.287 0.031 0.000 0.838 1206 K CB 0.000 32.510 32.500 0.016 0.000 1.064 1206 K HN 0.000 nan 8.250 nan 0.000 0.543