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 2fdb_1_N DATA FIRST_RESID 1032 DATA SEQUENCE FTQHVREQSL VTDQLSRRLI RTYQLYSRTS GKHVQVLANK RINAMAEDGD DATA SEQUENCE PFAKLIVETD TFGSRVRVRG AETGLYICMN KKGKLIAKSN GKGKDCVFTE DATA SEQUENCE IVLENNYTAL QNAKYEGWYM AFTRKGRPRK GSKTRQHQRE VHFMKRLP 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 1032 F HA 0.000 nan 4.527 nan 0.000 0.279 1032 F C 0.000 175.801 175.800 0.002 0.000 0.967 1032 F CA 0.000 58.005 58.000 0.008 0.000 1.383 1032 F CB 0.000 38.985 39.000 -0.025 0.000 1.145 1033 T N 0.082 114.699 114.554 0.105 0.000 2.652 1033 T HA -0.253 4.098 4.350 0.001 0.000 0.267 1033 T C 2.382 177.102 174.700 0.033 0.000 1.039 1033 T CA 2.684 64.809 62.100 0.041 0.000 1.153 1033 T CB -0.446 68.430 68.868 0.014 0.000 0.863 1033 T HN 0.468 nan 8.240 nan 0.000 0.428 1034 Q N 0.878 120.702 119.800 0.040 0.000 2.084 1034 Q HA -0.186 4.154 4.340 0.001 0.000 0.202 1034 Q C 1.929 177.971 176.000 0.069 0.000 0.978 1034 Q CA 2.476 58.301 55.803 0.037 0.000 0.844 1034 Q CB -1.391 27.363 28.738 0.027 0.000 0.898 1034 Q HN 0.900 nan 8.270 nan 0.000 0.426 1035 H N -0.174 118.919 119.070 0.038 0.000 2.319 1035 H HA -0.072 4.484 4.556 0.001 0.000 0.299 1035 H C 1.960 177.326 175.328 0.064 0.000 1.092 1035 H CA 2.145 58.242 56.048 0.082 0.000 1.302 1035 H CB -0.175 29.694 29.762 0.178 0.000 1.373 1035 H HN 0.277 nan 8.280 nan 0.000 0.497 1036 V N 0.503 120.373 119.914 -0.073 0.000 2.358 1036 V HA -0.230 3.891 4.120 0.001 0.000 0.246 1036 V C 3.034 179.062 176.094 -0.111 0.000 1.047 1036 V CA 2.357 64.504 62.300 -0.254 0.000 1.035 1036 V CB -1.273 30.305 31.823 -0.408 0.000 0.658 1036 V HN 0.720 nan 8.190 nan 0.000 0.452 1037 R N 0.215 120.678 120.500 -0.062 0.000 2.096 1037 R HA -0.238 4.102 4.340 0.001 0.000 0.240 1037 R C 2.266 178.552 176.300 -0.024 0.000 1.139 1037 R CA 2.796 58.879 56.100 -0.028 0.000 0.952 1037 R CB -1.627 28.663 30.300 -0.016 0.000 0.854 1037 R HN 0.719 nan 8.270 nan 0.000 0.436 1038 E N -0.606 119.570 120.200 -0.039 0.000 2.031 1038 E HA -0.161 4.189 4.350 0.001 0.000 0.193 1038 E C 2.496 179.070 176.600 -0.043 0.000 0.994 1038 E CA 2.213 58.591 56.400 -0.038 0.000 0.800 1038 E CB -1.342 28.338 29.700 -0.034 0.000 0.752 1038 E HN 0.892 nan 8.360 nan 0.000 0.447 1039 Q N 0.192 119.941 119.800 -0.085 0.000 2.291 1039 Q HA -0.030 4.311 4.340 0.001 0.000 0.206 1039 Q C 2.422 178.465 176.000 0.072 0.000 0.976 1039 Q CA 1.756 57.548 55.803 -0.019 0.000 0.875 1039 Q CB -0.826 27.905 28.738 -0.010 0.000 0.927 1039 Q HN 0.579 nan 8.270 nan 0.000 0.450 1040 S N 0.310 116.070 115.700 0.099 0.000 2.561 1040 S HA 0.123 4.594 4.470 0.001 0.000 0.225 1040 S C 1.781 176.399 174.600 0.030 0.000 0.977 1040 S CA 0.642 58.905 58.200 0.105 0.000 0.926 1040 S CB -0.124 63.140 63.200 0.106 0.000 0.769 1040 S HN 0.650 nan 8.310 nan 0.000 0.533 1041 L N 0.920 122.145 121.223 0.004 0.000 2.179 1041 L HA 0.097 4.438 4.340 0.001 0.000 0.208 1041 L C 0.902 177.753 176.870 -0.033 0.000 1.096 1041 L CA 0.417 55.245 54.840 -0.020 0.000 0.779 1041 L CB -0.372 41.672 42.059 -0.024 0.000 0.922 1041 L HN 0.273 nan 8.230 nan 0.000 0.443 1042 V N -5.969 113.927 119.914 -0.029 0.000 3.167 1042 V HA 0.452 4.573 4.120 0.001 0.000 0.310 1042 V C 0.029 176.096 176.094 -0.046 0.000 1.207 1042 V CA -0.941 61.334 62.300 -0.041 0.000 1.059 1042 V CB 1.301 33.101 31.823 -0.039 0.000 1.079 1042 V HN -0.120 nan 8.190 nan 0.000 0.446 1043 T N 2.067 116.589 114.554 -0.053 0.000 2.928 1043 T HA 0.099 4.449 4.350 0.001 0.000 0.305 1043 T C -0.171 174.492 174.700 -0.061 0.000 1.035 1043 T CA 0.693 62.757 62.100 -0.060 0.000 1.145 1043 T CB -0.062 68.771 68.868 -0.058 0.000 0.963 1043 T HN 0.923 nan 8.240 nan 0.000 0.545 1044 D N 2.744 123.093 120.400 -0.084 0.000 2.374 1044 D HA 0.055 4.695 4.640 0.001 0.000 0.240 1044 D C 0.879 177.143 176.300 -0.060 0.000 1.229 1044 D CA -0.205 53.744 54.000 -0.085 0.000 0.895 1044 D CB 0.664 41.372 40.800 -0.153 0.000 1.046 1044 D HN 0.358 nan 8.370 nan 0.000 0.498 1045 Q N 2.964 122.741 119.800 -0.038 0.000 2.403 1045 Q HA 0.087 4.427 4.340 0.001 0.000 0.203 1045 Q C 1.178 177.167 176.000 -0.018 0.000 0.932 1045 Q CA 0.296 56.083 55.803 -0.027 0.000 0.945 1045 Q CB 0.768 29.493 28.738 -0.021 0.000 1.045 1045 Q HN 0.639 nan 8.270 nan 0.000 0.511 1046 L N -0.547 120.667 121.223 -0.015 0.000 2.693 1046 L HA 0.207 4.548 4.340 0.001 0.000 0.235 1046 L C 0.384 177.249 176.870 -0.008 0.000 1.127 1046 L CA 0.038 54.876 54.840 -0.003 0.000 0.914 1046 L CB 0.606 42.675 42.059 0.016 0.000 1.193 1046 L HN -0.123 nan 8.230 nan 0.000 0.502 1047 S N -0.466 115.217 115.700 -0.028 0.000 2.600 1047 S HA 0.468 4.938 4.470 0.001 0.000 0.300 1047 S C -0.315 174.263 174.600 -0.038 0.000 1.087 1047 S CA -0.677 57.502 58.200 -0.035 0.000 0.965 1047 S CB 2.557 65.718 63.200 -0.064 0.000 1.089 1047 S HN 0.118 nan 8.310 nan 0.000 0.496 1048 R N 1.093 121.575 120.500 -0.030 0.000 2.537 1048 R HA 0.205 4.546 4.340 0.001 0.000 0.280 1048 R C -0.454 175.823 176.300 -0.038 0.000 1.058 1048 R CA 0.089 56.174 56.100 -0.025 0.000 1.057 1048 R CB 0.399 30.689 30.300 -0.016 0.000 0.973 1048 R HN 0.507 nan 8.270 nan 0.000 0.438 1049 R N 4.397 124.878 120.500 -0.031 0.000 2.255 1049 R HA 0.201 4.541 4.340 0.001 0.000 0.326 1049 R C -0.378 175.912 176.300 -0.017 0.000 0.986 1049 R CA -0.723 55.356 56.100 -0.036 0.000 0.847 1049 R CB 1.233 31.514 30.300 -0.032 0.000 1.111 1049 R HN 0.545 nan 8.270 nan 0.000 0.452 1050 L N 4.529 125.742 121.223 -0.017 0.000 2.490 1050 L HA 0.186 4.527 4.340 0.001 0.000 0.274 1050 L C -0.615 176.263 176.870 0.013 0.000 1.201 1050 L CA 0.456 55.296 54.840 0.001 0.000 0.869 1050 L CB 0.371 42.433 42.059 0.006 0.000 1.123 1050 L HN 0.574 nan 8.230 nan 0.000 0.484 1051 I N 5.643 126.223 120.570 0.016 0.000 2.436 1051 I HA 0.442 4.612 4.170 0.001 0.000 0.289 1051 I C -0.360 175.773 176.117 0.026 0.000 1.010 1051 I CA -0.668 60.642 61.300 0.015 0.000 1.098 1051 I CB 1.705 39.706 38.000 0.002 0.000 1.266 1051 I HN 0.661 nan 8.210 nan 0.000 0.434 1052 R N 3.422 123.943 120.500 0.035 0.000 2.740 1052 R HA 0.666 5.006 4.340 0.001 0.000 0.282 1052 R C -1.108 175.187 176.300 -0.008 0.000 0.969 1052 R CA -0.752 55.396 56.100 0.080 0.000 0.918 1052 R CB 2.545 32.971 30.300 0.210 0.000 1.175 1052 R HN 0.453 nan 8.270 nan 0.000 0.464 1053 T N 3.358 117.928 114.554 0.028 0.000 2.809 1053 T HA 0.518 4.869 4.350 0.001 0.000 0.284 1053 T C -1.286 173.445 174.700 0.051 0.000 0.992 1053 T CA -0.627 61.432 62.100 -0.069 0.000 0.957 1053 T CB 0.591 69.435 68.868 -0.040 0.000 0.942 1053 T HN 0.572 nan 8.240 nan 0.000 0.439 1054 Y N 0.401 120.700 120.300 -0.001 0.000 2.914 1054 Y HA 0.660 5.211 4.550 0.001 0.000 0.327 1054 Y C -1.436 174.472 175.900 0.014 0.000 1.440 1054 Y CA -1.571 56.533 58.100 0.008 0.000 1.086 1054 Y CB 0.940 39.416 38.460 0.027 0.000 1.544 1054 Y HN 0.383 nan 8.280 nan 0.000 0.442 1055 Q N 1.247 121.280 119.800 0.387 0.000 2.309 1055 Q HA 0.615 4.956 4.340 0.001 0.000 0.264 1055 Q C -1.487 174.813 176.000 0.500 0.000 1.008 1055 Q CA -0.952 55.025 55.803 0.290 0.000 0.853 1055 Q CB 3.043 31.844 28.738 0.106 0.000 1.314 1055 Q HN 0.622 nan 8.270 nan 0.000 0.448 1056 L N 3.129 124.596 121.223 0.406 0.000 2.259 1056 L HA 0.312 4.652 4.340 0.001 0.000 0.288 1056 L C -0.986 176.155 176.870 0.452 0.000 1.051 1056 L CA -0.685 54.391 54.840 0.393 0.000 0.824 1056 L CB 0.257 42.410 42.059 0.157 0.000 1.206 1056 L HN 0.614 nan 8.230 nan 0.000 0.429 1057 Y N 3.848 124.341 120.300 0.321 0.000 2.316 1057 Y HA 0.226 4.776 4.550 0.000 0.000 0.331 1057 Y C 0.423 176.455 175.900 0.221 0.000 1.083 1057 Y CA -0.180 57.965 58.100 0.076 0.000 1.206 1057 Y CB 1.504 39.953 38.460 -0.018 0.000 1.195 1057 Y HN 0.495 nan 8.280 nan 0.000 0.497 1058 S N 6.542 122.027 115.700 -0.358 0.000 2.489 1058 S HA 0.227 4.697 4.470 0.001 0.000 0.277 1058 S C 1.233 175.444 174.600 -0.648 0.000 1.230 1058 S CA -0.639 57.337 58.200 -0.373 0.000 1.053 1058 S CB 0.610 63.653 63.200 -0.261 0.000 0.955 1058 S HN 1.019 nan 8.310 nan 0.000 0.488 1059 R N 3.101 123.372 120.500 -0.382 0.000 2.096 1059 R HA -0.083 4.258 4.340 0.001 0.000 0.235 1059 R C 1.484 177.634 176.300 -0.250 0.000 1.127 1059 R CA 2.200 58.181 56.100 -0.199 0.000 0.968 1059 R CB -0.722 29.384 30.300 -0.323 0.000 0.861 1059 R HN 0.745 nan 8.270 nan 0.000 0.440 1060 T N -0.227 114.144 114.554 -0.306 0.000 2.770 1060 T HA -0.106 4.244 4.350 0.001 0.000 0.263 1060 T C 1.841 176.422 174.700 -0.197 0.000 1.039 1060 T CA 1.549 63.515 62.100 -0.225 0.000 1.142 1060 T CB -0.146 68.595 68.868 -0.213 0.000 0.868 1060 T HN 0.451 nan 8.240 nan 0.000 0.435 1061 S N 0.417 115.972 115.700 -0.243 0.000 2.470 1061 S HA 0.306 4.776 4.470 0.001 0.000 0.225 1061 S C 2.040 176.481 174.600 -0.266 0.000 1.006 1061 S CA 0.858 58.929 58.200 -0.215 0.000 0.934 1061 S CB -0.391 62.689 63.200 -0.199 0.000 0.778 1061 S HN 0.752 nan 8.310 nan 0.000 0.517 1062 G N 0.985 109.508 108.800 -0.462 0.000 2.184 1062 G HA2 -0.247 3.713 3.960 0.001 0.000 0.264 1062 G HA3 -0.247 3.713 3.960 0.001 0.000 0.264 1062 G C 0.057 174.670 174.900 -0.479 0.000 0.975 1062 G CA 0.686 45.519 45.100 -0.445 0.000 0.642 1062 G HN 0.631 nan 8.290 nan 0.000 0.536 1063 K N -0.554 119.531 120.400 -0.525 0.000 2.331 1063 K HA 0.592 4.913 4.320 0.001 0.000 0.238 1063 K C -0.383 175.919 176.600 -0.497 0.000 1.058 1063 K CA -1.021 55.040 56.287 -0.376 0.000 0.871 1063 K CB 1.084 33.494 32.500 -0.150 0.000 1.292 1063 K HN 0.295 nan 8.250 nan 0.000 0.470 1064 H N 0.092 119.127 119.070 -0.058 0.000 2.479 1064 H HA 0.204 4.761 4.556 0.001 0.000 0.335 1064 H C -0.299 174.961 175.328 -0.112 0.000 1.142 1064 H CA -0.724 55.315 56.048 -0.016 0.000 1.234 1064 H CB 1.490 31.292 29.762 0.066 0.000 1.503 1064 H HN 0.096 nan 8.280 nan 0.000 0.510 1065 V N 3.215 123.129 119.914 0.001 0.000 2.585 1065 V HA 0.018 4.139 4.120 0.001 0.000 0.296 1065 V C 0.410 176.478 176.094 -0.043 0.000 1.035 1065 V CA 0.283 62.488 62.300 -0.158 0.000 1.084 1065 V CB 0.632 32.398 31.823 -0.095 0.000 0.953 1065 V HN 0.768 nan 8.190 nan 0.000 0.483 1066 Q N 3.614 123.372 119.800 -0.070 0.000 2.416 1066 Q HA 0.793 5.134 4.340 0.001 0.000 0.281 1066 Q C -1.973 174.027 176.000 0.000 0.000 1.067 1066 Q CA -0.973 54.835 55.803 0.008 0.000 0.809 1066 Q CB 2.489 31.251 28.738 0.041 0.000 1.418 1066 Q HN 0.350 nan 8.270 nan 0.000 0.411 1067 V N 2.956 122.891 119.914 0.035 0.000 2.378 1067 V HA 0.402 4.523 4.120 0.001 0.000 0.288 1067 V C -0.171 175.898 176.094 -0.043 0.000 1.016 1067 V CA -0.670 61.636 62.300 0.010 0.000 0.840 1067 V CB 1.046 32.887 31.823 0.030 0.000 0.994 1067 V HN 0.708 nan 8.190 nan 0.000 0.431 1068 L N 2.961 124.080 121.223 -0.173 0.000 2.439 1068 L HA 0.528 4.868 4.340 0.001 0.000 0.259 1068 L C 1.841 178.560 176.870 -0.253 0.000 1.129 1068 L CA -0.218 54.370 54.840 -0.421 0.000 0.803 1068 L CB 0.905 42.729 42.059 -0.391 0.000 1.161 1068 L HN 0.701 nan 8.230 nan 0.000 0.462 1069 A N 1.220 123.849 122.820 -0.318 0.000 1.972 1069 A HA -0.181 4.140 4.320 0.001 0.000 0.219 1069 A C 1.517 179.060 177.584 -0.068 0.000 1.169 1069 A CA 1.830 53.813 52.037 -0.090 0.000 0.635 1069 A CB -0.835 18.145 19.000 -0.033 0.000 0.810 1069 A HN 0.923 nan 8.150 nan 0.000 0.446 1070 N N -1.496 117.141 118.700 -0.104 0.000 2.434 1070 N HA 0.193 4.933 4.740 0.001 0.000 0.196 1070 N C 0.586 176.070 175.510 -0.043 0.000 1.183 1070 N CA 1.316 54.330 53.050 -0.061 0.000 0.849 1070 N CB -0.538 37.908 38.487 -0.067 0.000 0.992 1070 N HN 0.754 nan 8.380 nan 0.000 0.460 1071 K N -2.997 117.378 120.400 -0.042 0.000 3.407 1071 K HA -0.214 4.106 4.320 0.001 0.000 0.312 1071 K C 0.646 177.240 176.600 -0.009 0.000 1.302 1071 K CA 1.641 57.920 56.287 -0.012 0.000 0.931 1071 K CB -2.926 29.579 32.500 0.008 0.000 1.257 1071 K HN 1.091 nan 8.250 nan 0.000 0.454 1072 R N 0.111 120.589 120.500 -0.036 0.000 2.441 1072 R HA 0.826 5.167 4.340 0.001 0.000 0.284 1072 R C 0.360 176.655 176.300 -0.007 0.000 1.070 1072 R CA 0.393 56.482 56.100 -0.020 0.000 1.047 1072 R CB 0.204 30.480 30.300 -0.041 0.000 1.016 1072 R HN 0.834 nan 8.270 nan 0.000 0.477 1073 I N 3.032 123.629 120.570 0.045 0.000 2.436 1073 I HA 0.427 4.598 4.170 0.001 0.000 0.289 1073 I C -0.138 176.066 176.117 0.146 0.000 1.010 1073 I CA -0.779 60.576 61.300 0.091 0.000 1.098 1073 I CB 1.796 39.892 38.000 0.160 0.000 1.266 1073 I HN 1.057 nan 8.210 nan 0.000 0.434 1074 N N 4.238 122.949 118.700 0.019 0.000 3.277 1074 N HA 0.652 5.392 4.740 0.001 0.000 0.278 1074 N C -1.255 173.929 175.510 -0.543 0.000 1.544 1074 N CA -0.903 52.083 53.050 -0.106 0.000 0.869 1074 N CB 2.222 40.685 38.487 -0.040 0.000 1.584 1074 N HN 0.434 nan 8.380 nan 0.000 0.564 1075 A N 0.453 122.869 122.820 -0.673 0.000 3.218 1075 A HA 0.448 4.768 4.320 0.001 0.000 0.321 1075 A C 0.026 177.440 177.584 -0.283 0.000 1.012 1075 A CA -0.571 51.095 52.037 -0.618 0.000 0.948 1075 A CB -0.605 17.866 19.000 -0.881 0.000 1.050 1075 A HN 0.646 nan 8.150 nan 0.000 0.492 1076 M N 0.414 119.913 119.600 -0.168 0.000 2.347 1076 M HA 0.263 4.744 4.480 0.001 0.000 0.324 1076 M C 0.753 177.039 176.300 -0.023 0.000 1.028 1076 M CA 0.055 55.302 55.300 -0.087 0.000 0.988 1076 M CB 0.869 33.430 32.600 -0.065 0.000 1.528 1076 M HN 0.572 nan 8.290 nan 0.000 0.550 1077 A N 1.523 124.349 122.820 0.010 0.000 2.401 1077 A HA 0.376 4.696 4.320 0.001 0.000 0.259 1077 A C 0.283 177.969 177.584 0.169 0.000 1.103 1077 A CA -0.294 51.793 52.037 0.084 0.000 0.789 1077 A CB 0.443 19.502 19.000 0.099 0.000 1.035 1077 A HN 0.245 nan 8.150 nan 0.000 0.491 1078 E N 1.080 121.359 120.200 0.132 0.000 2.374 1078 E HA 0.090 4.441 4.350 0.001 0.000 0.260 1078 E C -0.456 176.221 176.600 0.128 0.000 1.101 1078 E CA -0.331 56.164 56.400 0.158 0.000 0.907 1078 E CB 0.534 30.287 29.700 0.088 0.000 1.014 1078 E HN 0.734 nan 8.360 nan 0.000 0.427 1079 D N -0.565 119.914 120.400 0.131 0.000 2.487 1079 D HA 0.149 4.790 4.640 0.001 0.000 0.243 1079 D C 0.987 177.230 176.300 -0.094 0.000 1.154 1079 D CA 1.704 55.649 54.000 -0.092 0.000 0.876 1079 D CB 0.126 40.957 40.800 0.053 0.000 1.161 1079 D HN 0.569 nan 8.370 nan 0.000 0.478 1080 G N 3.488 112.188 108.800 -0.165 0.000 2.175 1080 G HA2 -0.273 3.688 3.960 0.001 0.000 0.244 1080 G HA3 -0.273 3.688 3.960 0.001 0.000 0.244 1080 G C 0.233 175.088 174.900 -0.075 0.000 0.982 1080 G CA 0.074 45.115 45.100 -0.097 0.000 0.641 1080 G HN 0.754 nan 8.290 nan 0.000 0.527 1081 D N 1.302 121.669 120.400 -0.055 0.000 2.450 1081 D HA 0.230 4.871 4.640 0.001 0.000 0.247 1081 D C -0.182 176.081 176.300 -0.061 0.000 1.162 1081 D CA -1.072 52.919 54.000 -0.017 0.000 0.879 1081 D CB 1.087 41.922 40.800 0.057 0.000 1.163 1081 D HN 0.137 nan 8.370 nan 0.000 0.472 1082 P HA -0.156 nan 4.420 nan 0.000 0.217 1082 P C 0.908 178.034 177.300 -0.290 0.000 1.151 1082 P CA 1.119 64.052 63.100 -0.277 0.000 0.849 1082 P CB -0.015 31.418 31.700 -0.445 0.000 0.787 1083 F N -1.382 118.544 119.950 -0.040 0.000 2.802 1083 F HA 0.128 4.656 4.527 0.001 0.000 0.300 1083 F C 2.071 177.843 175.800 -0.046 0.000 1.168 1083 F CA 0.534 58.509 58.000 -0.041 0.000 1.433 1083 F CB -0.889 38.092 39.000 -0.032 0.000 1.115 1083 F HN -0.088 nan 8.300 nan 0.000 0.582 1084 A N -0.606 122.263 122.820 0.081 0.000 2.348 1084 A HA 0.087 4.407 4.320 0.001 0.000 0.224 1084 A C 1.015 178.589 177.584 -0.017 0.000 1.227 1084 A CA -0.292 51.768 52.037 0.038 0.000 0.885 1084 A CB -0.271 18.746 19.000 0.028 0.000 0.933 1084 A HN 0.123 nan 8.150 nan 0.000 0.506 1085 K N 1.399 121.770 120.400 -0.049 0.000 2.349 1085 K HA 0.450 4.771 4.320 0.001 0.000 0.289 1085 K C -1.062 175.478 176.600 -0.099 0.000 1.064 1085 K CA -0.080 56.160 56.287 -0.077 0.000 0.947 1085 K CB 0.100 32.545 32.500 -0.092 0.000 1.007 1085 K HN 0.365 nan 8.250 nan 0.000 0.478 1086 L N 5.860 126.994 121.223 -0.148 0.000 2.325 1086 L HA 0.508 4.849 4.340 0.001 0.000 0.278 1086 L C -0.122 176.583 176.870 -0.274 0.000 1.023 1086 L CA -1.050 53.661 54.840 -0.216 0.000 0.811 1086 L CB 1.656 43.553 42.059 -0.271 0.000 1.249 1086 L HN 0.549 nan 8.230 nan 0.000 0.431 1087 I N 2.969 123.403 120.570 -0.227 0.000 2.354 1087 I HA 0.298 4.469 4.170 0.001 0.000 0.286 1087 I C -0.690 175.323 176.117 -0.172 0.000 1.007 1087 I CA -0.615 60.572 61.300 -0.188 0.000 1.167 1087 I CB 1.925 39.842 38.000 -0.137 0.000 1.320 1087 I HN 0.213 nan 8.210 nan 0.000 0.458 1088 V N 6.308 126.113 119.914 -0.181 0.000 2.328 1088 V HA 0.296 4.416 4.120 0.001 0.000 0.278 1088 V C 0.052 176.145 176.094 -0.002 0.000 1.021 1088 V CA -0.558 61.687 62.300 -0.092 0.000 0.838 1088 V CB 1.437 33.180 31.823 -0.134 0.000 0.999 1088 V HN 0.691 nan 8.190 nan 0.000 0.447 1089 E N 3.072 123.296 120.200 0.040 0.000 2.166 1089 E HA 0.430 4.781 4.350 0.001 0.000 0.275 1089 E C 0.044 176.675 176.600 0.052 0.000 0.941 1089 E CA -0.524 55.905 56.400 0.048 0.000 0.784 1089 E CB 1.604 31.344 29.700 0.067 0.000 1.115 1089 E HN 0.774 nan 8.360 nan 0.000 0.399 1090 T N 1.342 115.913 114.554 0.029 0.000 2.919 1090 T HA 0.029 4.380 4.350 0.001 0.000 0.302 1090 T C 0.591 175.284 174.700 -0.012 0.000 1.031 1090 T CA -0.270 61.838 62.100 0.014 0.000 1.127 1090 T CB 1.306 70.169 68.868 -0.009 0.000 0.952 1090 T HN 0.552 nan 8.240 nan 0.000 0.540 1091 D N 1.788 122.180 120.400 -0.014 0.000 2.201 1091 D HA 0.148 4.788 4.640 0.001 0.000 0.209 1091 D C 0.842 177.092 176.300 -0.083 0.000 0.961 1091 D CA 1.003 54.981 54.000 -0.037 0.000 0.861 1091 D CB 0.560 41.346 40.800 -0.023 0.000 0.997 1091 D HN 0.773 nan 8.370 nan 0.000 0.486 1092 T N -2.580 111.915 114.554 -0.098 0.000 2.669 1092 T HA 0.269 4.620 4.350 0.001 0.000 0.302 1092 T C -1.199 173.409 174.700 -0.153 0.000 1.659 1092 T CA -0.828 61.156 62.100 -0.193 0.000 0.979 1092 T CB -0.744 68.056 68.868 -0.112 0.000 1.895 1092 T HN -0.152 nan 8.240 nan 0.000 0.466 1093 F N 1.204 121.151 119.950 -0.005 0.000 2.514 1093 F HA 0.429 4.957 4.527 0.001 0.000 0.309 1093 F C 2.092 177.898 175.800 0.011 0.000 1.279 1093 F CA 1.319 59.321 58.000 0.003 0.000 1.304 1093 F CB -0.313 38.684 39.000 -0.005 0.000 1.223 1093 F HN 1.002 nan 8.300 nan 0.000 0.563 1094 G N -0.113 108.848 108.800 0.268 0.000 2.160 1094 G HA2 -0.294 3.667 3.960 0.001 0.000 0.251 1094 G HA3 -0.294 3.667 3.960 0.001 0.000 0.251 1094 G C 0.466 175.440 174.900 0.124 0.000 1.008 1094 G CA 0.223 45.413 45.100 0.150 0.000 0.724 1094 G HN 1.054 nan 8.290 nan 0.000 0.514 1095 S N -1.844 113.934 115.700 0.129 0.000 3.641 1095 S HA -0.222 4.249 4.470 0.001 0.000 0.346 1095 S C 0.812 175.477 174.600 0.108 0.000 1.074 1095 S CA 1.630 59.898 58.200 0.112 0.000 1.026 1095 S CB -0.632 62.636 63.200 0.114 0.000 0.908 1095 S HN 1.015 nan 8.310 nan 0.000 0.479 1096 R N 0.811 121.364 120.500 0.087 0.000 2.234 1096 R HA 0.496 4.837 4.340 0.001 0.000 0.324 1096 R C 0.383 176.728 176.300 0.075 0.000 1.054 1096 R CA -0.159 55.986 56.100 0.076 0.000 0.912 1096 R CB 0.864 31.187 30.300 0.038 0.000 1.030 1096 R HN 0.285 nan 8.270 nan 0.000 0.455 1097 V N -0.212 119.772 119.914 0.117 0.000 3.160 1097 V HA 0.641 4.761 4.120 0.001 0.000 0.310 1097 V C -0.547 175.649 176.094 0.171 0.000 1.181 1097 V CA -1.316 61.057 62.300 0.121 0.000 1.047 1097 V CB 2.431 34.331 31.823 0.127 0.000 1.068 1097 V HN 0.660 nan 8.190 nan 0.000 0.441 1098 R N 0.524 121.122 120.500 0.163 0.000 2.637 1098 R HA 0.808 5.149 4.340 0.001 0.000 0.291 1098 R C -1.590 174.837 176.300 0.211 0.000 0.963 1098 R CA -0.740 55.503 56.100 0.237 0.000 0.901 1098 R CB 2.316 32.758 30.300 0.237 0.000 1.160 1098 R HN 0.677 nan 8.270 nan 0.000 0.457 1099 V N 3.615 123.658 119.914 0.216 0.000 2.334 1099 V HA 0.421 4.542 4.120 0.001 0.000 0.281 1099 V C -0.022 176.082 176.094 0.015 0.000 1.016 1099 V CA -0.687 61.642 62.300 0.048 0.000 0.832 1099 V CB 1.321 33.111 31.823 -0.055 0.000 0.999 1099 V HN 0.626 nan 8.190 nan 0.000 0.439 1100 R N 2.936 123.353 120.500 -0.138 0.000 2.637 1100 R HA 0.671 5.012 4.340 0.001 0.000 0.291 1100 R C 0.245 176.407 176.300 -0.230 0.000 0.963 1100 R CA -0.510 55.386 56.100 -0.342 0.000 0.901 1100 R CB 1.898 31.792 30.300 -0.677 0.000 1.160 1100 R HN 0.859 nan 8.270 nan 0.000 0.457 1101 G N 1.737 110.426 108.800 -0.184 0.000 2.360 1101 G HA2 0.319 4.279 3.960 0.001 0.000 0.279 1101 G HA3 0.319 4.279 3.960 0.001 0.000 0.279 1101 G C 0.825 175.657 174.900 -0.113 0.000 1.189 1101 G CA 0.049 45.090 45.100 -0.099 0.000 0.941 1101 G HN 0.817 nan 8.290 nan 0.000 0.445 1102 A N 2.592 125.347 122.820 -0.110 0.000 1.940 1102 A HA -0.087 4.234 4.320 0.001 0.000 0.219 1102 A C 2.147 179.679 177.584 -0.088 0.000 1.176 1102 A CA 2.074 54.047 52.037 -0.107 0.000 0.631 1102 A CB -0.217 18.720 19.000 -0.105 0.000 0.814 1102 A HN 0.618 nan 8.150 nan 0.000 0.446 1103 E N -0.143 120.010 120.200 -0.078 0.000 2.028 1103 E HA -0.132 4.218 4.350 0.001 0.000 0.191 1103 E C 2.237 178.839 176.600 0.003 0.000 0.988 1103 E CA 2.275 58.621 56.400 -0.090 0.000 0.799 1103 E CB -0.424 29.152 29.700 -0.207 0.000 0.755 1103 E HN 0.672 nan 8.360 nan 0.000 0.447 1104 T N -3.898 110.699 114.554 0.073 0.000 3.067 1104 T HA 0.224 4.574 4.350 0.001 0.000 0.257 1104 T C 1.580 176.284 174.700 0.006 0.000 1.105 1104 T CA 0.722 62.869 62.100 0.078 0.000 1.104 1104 T CB 0.049 68.983 68.868 0.109 0.000 0.925 1104 T HN 0.344 nan 8.240 nan 0.000 0.498 1105 G N 1.349 110.117 108.800 -0.054 0.000 2.155 1105 G HA2 -0.219 3.742 3.960 0.001 0.000 0.257 1105 G HA3 -0.219 3.742 3.960 0.001 0.000 0.257 1105 G C -0.070 174.734 174.900 -0.159 0.000 0.983 1105 G CA 0.329 45.361 45.100 -0.114 0.000 0.676 1105 G HN 0.644 nan 8.290 nan 0.000 0.528 1106 L N -0.064 121.094 121.223 -0.108 0.000 2.350 1106 L HA 0.571 4.912 4.340 0.001 0.000 0.275 1106 L C 0.542 177.334 176.870 -0.130 0.000 1.099 1106 L CA -1.226 53.582 54.840 -0.052 0.000 0.808 1106 L CB 0.673 42.745 42.059 0.021 0.000 1.149 1106 L HN 0.105 nan 8.230 nan 0.000 0.442 1107 Y N 2.611 122.939 120.300 0.046 0.000 2.310 1107 Y HA 0.360 4.911 4.550 0.001 0.000 0.326 1107 Y C 0.407 176.357 175.900 0.083 0.000 1.151 1107 Y CA -0.361 57.774 58.100 0.059 0.000 1.195 1107 Y CB 1.034 39.533 38.460 0.065 0.000 1.210 1107 Y HN 0.335 nan 8.280 nan 0.000 0.483 1108 I N 3.805 124.522 120.570 0.246 0.000 2.337 1108 I HA 0.220 4.391 4.170 0.001 0.000 0.291 1108 I C -0.630 175.701 176.117 0.358 0.000 1.046 1108 I CA 0.051 61.480 61.300 0.216 0.000 1.324 1108 I CB -0.090 37.969 38.000 0.099 0.000 1.409 1108 I HN 0.556 nan 8.210 nan 0.000 0.494 1109 C N 5.711 125.196 119.300 0.309 0.000 3.044 1109 C HA 0.662 5.123 4.460 0.001 0.000 0.315 1109 C C -0.133 175.028 174.990 0.285 0.000 1.320 1109 C CA -0.941 58.262 59.018 0.308 0.000 1.582 1109 C CB 1.965 29.818 27.740 0.189 0.000 2.039 1109 C HN 0.745 nan 8.230 nan 0.000 0.466 1110 M N 3.167 122.914 119.600 0.245 0.000 2.393 1110 M HA 0.408 4.889 4.480 0.001 0.000 0.316 1110 M C -0.776 175.672 176.300 0.247 0.000 1.087 1110 M CA -0.111 55.339 55.300 0.251 0.000 0.937 1110 M CB 1.370 34.163 32.600 0.322 0.000 1.668 1110 M HN 0.981 nan 8.290 nan 0.000 0.438 1111 N N 3.495 122.282 118.700 0.145 0.000 2.448 1111 N HA 0.401 5.141 4.740 0.001 0.000 0.274 1111 N C 0.467 175.949 175.510 -0.048 0.000 1.239 1111 N CA 0.199 53.307 53.050 0.097 0.000 0.982 1111 N CB 0.481 38.993 38.487 0.042 0.000 1.199 1111 N HN 0.673 nan 8.380 nan 0.000 0.576 1112 K N -0.963 119.379 120.400 -0.096 0.000 2.281 1112 K HA -0.086 4.235 4.320 0.001 0.000 0.203 1112 K C 1.970 178.553 176.600 -0.027 0.000 1.046 1112 K CA 2.158 58.305 56.287 -0.233 0.000 0.938 1112 K CB -1.554 30.912 32.500 -0.057 0.000 0.737 1112 K HN 0.883 nan 8.250 nan 0.000 0.458 1113 K N -0.274 120.075 120.400 -0.084 0.000 2.417 1113 K HA 0.432 4.753 4.320 0.001 0.000 0.196 1113 K C 1.713 178.036 176.600 -0.462 0.000 1.023 1113 K CA 0.863 57.043 56.287 -0.178 0.000 1.122 1113 K CB -1.033 31.394 32.500 -0.123 0.000 0.850 1113 K HN 1.479 nan 8.250 nan 0.000 0.521 1114 G N 0.478 108.971 108.800 -0.513 0.000 2.148 1114 G HA2 -0.292 3.668 3.960 0.001 0.000 0.254 1114 G HA3 -0.292 3.668 3.960 0.001 0.000 0.254 1114 G C 0.166 174.881 174.900 -0.308 0.000 0.981 1114 G CA 0.530 45.198 45.100 -0.719 0.000 0.670 1114 G HN 0.715 nan 8.290 nan 0.000 0.528 1115 K N 0.378 120.678 120.400 -0.167 0.000 2.205 1115 K HA 0.601 4.921 4.320 0.001 0.000 0.279 1115 K C 0.677 177.280 176.600 0.005 0.000 1.027 1115 K CA -0.852 55.383 56.287 -0.086 0.000 0.932 1115 K CB 0.292 32.752 32.500 -0.068 0.000 1.032 1115 K HN 0.180 nan 8.250 nan 0.000 0.466 1116 L N 6.277 127.510 121.223 0.017 0.000 2.360 1116 L HA 0.352 4.693 4.340 0.001 0.000 0.276 1116 L C 0.236 177.158 176.870 0.087 0.000 1.121 1116 L CA -0.257 54.633 54.840 0.084 0.000 0.845 1116 L CB 0.531 42.630 42.059 0.067 0.000 1.143 1116 L HN 0.643 nan 8.230 nan 0.000 0.452 1117 I N 2.496 123.134 120.570 0.113 0.000 2.730 1117 I HA 0.658 4.829 4.170 0.001 0.000 0.298 1117 I C -0.523 175.664 176.117 0.116 0.000 1.089 1117 I CA -0.607 60.750 61.300 0.095 0.000 1.041 1117 I CB 2.016 40.064 38.000 0.080 0.000 1.235 1117 I HN 0.633 nan 8.210 nan 0.000 0.423 1118 A N 7.037 129.914 122.820 0.095 0.000 2.289 1118 A HA 0.648 4.968 4.320 0.001 0.000 0.298 1118 A C -0.832 176.816 177.584 0.106 0.000 1.208 1118 A CA -0.442 51.657 52.037 0.103 0.000 0.845 1118 A CB 0.446 19.487 19.000 0.069 0.000 1.125 1118 A HN 0.727 nan 8.150 nan 0.000 0.517 1119 K N 1.739 122.228 120.400 0.148 0.000 2.375 1119 K HA 0.639 4.960 4.320 0.001 0.000 0.249 1119 K C 0.957 177.673 176.600 0.194 0.000 0.942 1119 K CA 0.019 56.391 56.287 0.141 0.000 0.806 1119 K CB 1.981 34.554 32.500 0.122 0.000 1.227 1119 K HN 0.648 nan 8.250 nan 0.000 0.430 1120 S N 1.521 117.306 115.700 0.143 0.000 2.387 1120 S HA -0.115 4.356 4.470 0.001 0.000 0.226 1120 S C 0.912 175.630 174.600 0.196 0.000 1.026 1120 S CA 1.305 59.599 58.200 0.157 0.000 0.972 1120 S CB -0.281 62.974 63.200 0.093 0.000 0.814 1120 S HN 0.638 nan 8.310 nan 0.000 0.477 1121 N N 0.733 119.497 118.700 0.107 0.000 2.437 1121 N HA 0.481 5.222 4.740 0.001 0.000 0.259 1121 N C 0.076 175.532 175.510 -0.091 0.000 0.983 1121 N CA -0.086 52.975 53.050 0.018 0.000 0.937 1121 N CB 1.206 39.692 38.487 -0.001 0.000 1.122 1121 N HN 0.041 nan 8.380 nan 0.000 0.499 1122 G N 1.790 110.358 108.800 -0.387 0.000 4.098 1122 G HA2 0.221 4.182 3.960 0.001 0.000 0.300 1122 G HA3 0.221 4.182 3.960 0.001 0.000 0.300 1122 G C 1.059 175.681 174.900 -0.463 0.000 1.187 1122 G CA -0.018 44.697 45.100 -0.642 0.000 0.964 1122 G HN 0.680 nan 8.290 nan 0.000 0.559 1123 K N 0.180 120.426 120.400 -0.257 0.000 2.103 1123 K HA 0.319 4.640 4.320 0.001 0.000 0.204 1123 K C 1.528 178.044 176.600 -0.140 0.000 1.052 1123 K CA 0.688 56.869 56.287 -0.176 0.000 0.945 1123 K CB -0.684 31.748 32.500 -0.113 0.000 0.722 1123 K HN 0.558 nan 8.250 nan 0.000 0.443 1124 G N 0.235 108.963 108.800 -0.120 0.000 2.554 1124 G HA2 0.171 4.131 3.960 0.001 0.000 0.238 1124 G HA3 0.171 4.131 3.960 0.001 0.000 0.238 1124 G C 0.733 175.557 174.900 -0.126 0.000 1.259 1124 G CA 0.156 45.194 45.100 -0.104 0.000 0.843 1124 G HN 0.480 nan 8.290 nan 0.000 0.582 1125 K N 0.194 120.508 120.400 -0.144 0.000 2.280 1125 K HA -0.133 4.188 4.320 0.001 0.000 0.202 1125 K C 1.934 178.391 176.600 -0.239 0.000 1.047 1125 K CA 1.643 57.818 56.287 -0.187 0.000 0.942 1125 K CB -0.018 32.355 32.500 -0.212 0.000 0.739 1125 K HN 0.744 nan 8.250 nan 0.000 0.457 1126 D N -0.285 119.995 120.400 -0.199 0.000 2.309 1126 D HA -0.160 4.480 4.640 0.001 0.000 0.212 1126 D C 1.098 177.312 176.300 -0.143 0.000 0.968 1126 D CA 0.725 54.629 54.000 -0.160 0.000 0.882 1126 D CB -0.339 40.464 40.800 0.006 0.000 0.918 1126 D HN 0.230 nan 8.370 nan 0.000 0.503 1127 C N 0.961 120.197 119.300 -0.108 0.000 2.791 1127 C HA 0.299 4.760 4.460 0.001 0.000 0.270 1127 C C 0.749 175.750 174.990 0.018 0.000 1.257 1127 C CA -0.601 58.419 59.018 0.005 0.000 1.699 1127 C CB -0.553 27.170 27.740 -0.030 0.000 1.904 1127 C HN 0.071 nan 8.230 nan 0.000 0.603 1128 V N 1.244 121.061 119.914 -0.163 0.000 2.472 1128 V HA 0.538 4.659 4.120 0.001 0.000 0.290 1128 V C -0.573 175.360 176.094 -0.270 0.000 1.037 1128 V CA -0.075 62.170 62.300 -0.092 0.000 0.908 1128 V CB 1.206 32.967 31.823 -0.104 0.000 0.985 1128 V HN 0.241 nan 8.190 nan 0.000 0.454 1129 F N 0.870 120.830 119.950 0.017 0.000 2.563 1129 F HA 0.525 5.052 4.527 0.001 0.000 0.316 1129 F C 0.508 176.329 175.800 0.035 0.000 1.076 1129 F CA -0.639 57.376 58.000 0.024 0.000 0.921 1129 F CB 2.305 41.334 39.000 0.048 0.000 1.209 1129 F HN 0.291 nan 8.300 nan 0.000 0.462 1130 T N 1.560 116.244 114.554 0.216 0.000 2.744 1130 T HA 0.129 4.479 4.350 0.001 0.000 0.291 1130 T C -0.395 174.430 174.700 0.207 0.000 0.957 1130 T CA -0.551 61.646 62.100 0.162 0.000 1.002 1130 T CB 0.732 69.662 68.868 0.104 0.000 0.919 1130 T HN 0.468 nan 8.240 nan 0.000 0.468 1131 E N 4.054 124.364 120.200 0.183 0.000 2.223 1131 E HA 0.274 4.625 4.350 0.001 0.000 0.282 1131 E C -0.719 175.982 176.600 0.169 0.000 1.046 1131 E CA -0.211 56.297 56.400 0.180 0.000 0.857 1131 E CB 0.460 30.254 29.700 0.157 0.000 1.055 1131 E HN 0.551 nan 8.360 nan 0.000 0.409 1132 I N 3.894 124.581 120.570 0.195 0.000 2.530 1132 I HA 0.211 4.381 4.170 0.001 0.000 0.297 1132 I C -0.515 175.692 176.117 0.150 0.000 1.011 1132 I CA -1.109 60.297 61.300 0.177 0.000 1.107 1132 I CB 2.119 40.255 38.000 0.227 0.000 1.285 1132 I HN 0.232 nan 8.210 nan 0.000 0.436 1133 V N 6.836 126.815 119.914 0.109 0.000 2.304 1133 V HA 0.298 4.418 4.120 0.001 0.000 0.269 1133 V C 0.423 176.559 176.094 0.070 0.000 1.036 1133 V CA -0.536 61.812 62.300 0.080 0.000 0.840 1133 V CB 0.511 32.364 31.823 0.049 0.000 1.036 1133 V HN 0.495 nan 8.190 nan 0.000 0.466 1134 L N 3.136 124.402 121.223 0.071 0.000 2.479 1134 L HA 0.115 4.455 4.340 0.001 0.000 0.270 1134 L C 1.649 178.534 176.870 0.025 0.000 1.236 1134 L CA -0.075 54.792 54.840 0.045 0.000 0.823 1134 L CB 0.321 42.379 42.059 -0.002 0.000 1.098 1134 L HN 0.558 nan 8.230 nan 0.000 0.500 1135 E N 0.620 120.835 120.200 0.025 0.000 2.265 1135 E HA -0.189 4.161 4.350 0.001 0.000 0.196 1135 E C 1.135 177.742 176.600 0.011 0.000 0.996 1135 E CA 1.161 57.574 56.400 0.021 0.000 0.832 1135 E CB -0.209 29.508 29.700 0.028 0.000 0.756 1135 E HN 0.633 nan 8.360 nan 0.000 0.491 1136 N N 0.083 118.787 118.700 0.007 0.000 2.322 1136 N HA -0.027 4.713 4.740 0.001 0.000 0.194 1136 N C -0.275 175.236 175.510 0.002 0.000 1.126 1136 N CA 0.150 53.215 53.050 0.025 0.000 0.845 1136 N CB 0.070 38.588 38.487 0.050 0.000 0.976 1136 N HN -0.056 nan 8.380 nan 0.000 0.475 1137 N N -1.692 116.991 118.700 -0.028 0.000 2.909 1137 N HA -0.213 4.528 4.740 0.001 0.000 0.242 1137 N C -1.117 174.304 175.510 -0.149 0.000 0.975 1137 N CA 0.741 53.736 53.050 -0.091 0.000 0.921 1137 N CB -1.640 36.764 38.487 -0.137 0.000 1.112 1137 N HN 0.431 nan 8.380 nan 0.000 0.581 1138 Y N 0.918 121.164 120.300 -0.091 0.000 2.392 1138 Y HA 0.382 4.933 4.550 0.000 0.000 0.323 1138 Y C 1.459 177.362 175.900 0.007 0.000 1.291 1138 Y CA 0.174 58.238 58.100 -0.060 0.000 1.345 1138 Y CB 0.902 39.259 38.460 -0.172 0.000 1.320 1138 Y HN -0.215 nan 8.280 nan 0.000 0.518 1139 T N 1.634 116.373 114.554 0.308 0.000 2.875 1139 T HA 0.716 5.066 4.350 0.001 0.000 0.284 1139 T C -0.780 174.160 174.700 0.400 0.000 0.995 1139 T CA -0.524 61.746 62.100 0.284 0.000 1.060 1139 T CB 0.724 69.754 68.868 0.269 0.000 0.967 1139 T HN 0.683 nan 8.240 nan 0.000 0.476 1140 A N 2.716 125.749 122.820 0.354 0.000 2.498 1140 A HA 0.820 5.140 4.320 0.001 0.000 0.298 1140 A C -1.402 176.426 177.584 0.408 0.000 1.075 1140 A CA -0.714 51.591 52.037 0.447 0.000 0.714 1140 A CB 1.158 20.370 19.000 0.355 0.000 1.299 1140 A HN 0.778 nan 8.150 nan 0.000 0.407 1141 L N 1.853 123.341 121.223 0.441 0.000 2.342 1141 L HA 0.448 4.788 4.340 0.001 0.000 0.276 1141 L C -0.063 177.101 176.870 0.490 0.000 0.997 1141 L CA -0.192 54.845 54.840 0.328 0.000 0.838 1141 L CB 1.773 43.817 42.059 -0.024 0.000 1.224 1141 L HN 0.882 nan 8.230 nan 0.000 0.416 1142 Q N 4.102 124.114 119.800 0.355 0.000 2.278 1142 Q HA 0.220 4.560 4.340 0.001 0.000 0.257 1142 Q C -0.440 175.596 176.000 0.059 0.000 0.928 1142 Q CA -0.530 55.235 55.803 -0.063 0.000 0.932 1142 Q CB 1.471 30.060 28.738 -0.248 0.000 1.221 1142 Q HN 0.574 nan 8.270 nan 0.000 0.434 1143 N N 2.450 121.093 118.700 -0.094 0.000 2.492 1143 N HA -0.007 4.733 4.740 0.001 0.000 0.260 1143 N C 0.194 175.486 175.510 -0.363 0.000 1.215 1143 N CA 0.632 53.388 53.050 -0.490 0.000 0.923 1143 N CB 1.308 39.576 38.487 -0.364 0.000 1.092 1143 N HN 0.769 nan 8.380 nan 0.000 0.448 1144 A N 4.017 126.588 122.820 -0.414 0.000 1.929 1144 A HA -0.086 4.235 4.320 0.001 0.000 0.216 1144 A C 2.253 179.624 177.584 -0.354 0.000 1.176 1144 A CA 1.934 53.796 52.037 -0.293 0.000 0.628 1144 A CB -0.642 18.219 19.000 -0.232 0.000 0.816 1144 A HN 0.827 nan 8.150 nan 0.000 0.444 1145 K N -0.922 119.178 120.400 -0.498 0.000 2.007 1145 K HA 0.018 4.338 4.320 0.001 0.000 0.206 1145 K C 0.536 176.605 176.600 -0.885 0.000 1.047 1145 K CA 1.196 57.039 56.287 -0.739 0.000 0.937 1145 K CB -0.790 31.091 32.500 -1.032 0.000 0.718 1145 K HN 0.567 nan 8.250 nan 0.000 0.438 1146 Y N 1.118 121.237 120.300 -0.302 0.000 2.880 1146 Y HA 0.420 4.970 4.550 0.001 0.000 0.329 1146 Y C 1.774 177.421 175.900 -0.422 0.000 1.156 1146 Y CA -0.579 57.235 58.100 -0.477 0.000 1.348 1146 Y CB -0.126 37.960 38.460 -0.624 0.000 1.280 1146 Y HN 0.459 nan 8.280 nan 0.000 0.516 1147 E N 1.129 121.158 120.200 -0.285 0.000 2.393 1147 E HA -0.153 4.198 4.350 0.001 0.000 0.201 1147 E C 1.997 178.472 176.600 -0.209 0.000 1.025 1147 E CA 1.321 57.586 56.400 -0.225 0.000 0.856 1147 E CB -0.497 29.103 29.700 -0.166 0.000 0.771 1147 E HN 0.809 nan 8.360 nan 0.000 0.526 1148 G N -1.646 107.009 108.800 -0.242 0.000 3.126 1148 G HA2 0.270 4.231 3.960 0.001 0.000 0.224 1148 G HA3 0.270 4.231 3.960 0.001 0.000 0.224 1148 G C -0.015 174.992 174.900 0.179 0.000 1.142 1148 G CA -0.197 44.865 45.100 -0.064 0.000 0.759 1148 G HN 0.315 nan 8.290 nan 0.000 0.550 1149 W N 0.352 121.610 121.300 -0.071 0.000 2.496 1149 W HA 0.705 5.365 4.660 0.001 0.000 0.327 1149 W C -0.860 175.577 176.519 -0.137 0.000 1.086 1149 W CA -1.945 55.397 57.345 -0.005 0.000 1.222 1149 W CB 0.260 29.750 29.460 0.049 0.000 1.304 1149 W HN -0.082 nan 8.180 nan 0.000 0.547 1150 Y N 1.513 122.026 120.300 0.355 0.000 2.509 1150 Y HA 0.387 4.938 4.550 0.002 0.000 0.341 1150 Y C 0.641 176.679 175.900 0.231 0.000 1.038 1150 Y CA -1.414 56.868 58.100 0.304 0.000 1.089 1150 Y CB 1.934 40.533 38.460 0.231 0.000 1.241 1150 Y HN 0.215 nan 8.280 nan 0.000 0.468 1151 M N 2.703 122.527 119.600 0.373 0.000 2.238 1151 M HA 0.547 5.028 4.480 0.001 0.000 0.350 1151 M C -0.897 175.509 176.300 0.177 0.000 1.321 1151 M CA 0.272 55.633 55.300 0.102 0.000 1.097 1151 M CB 0.084 32.577 32.600 -0.178 0.000 1.713 1151 M HN 0.802 nan 8.290 nan 0.000 0.455 1152 A N 4.722 127.435 122.820 -0.179 0.000 2.594 1152 A HA 0.842 5.163 4.320 0.001 0.000 0.295 1152 A C -1.966 175.220 177.584 -0.663 0.000 1.071 1152 A CA -0.613 51.314 52.037 -0.184 0.000 0.685 1152 A CB 1.138 20.070 19.000 -0.113 0.000 1.285 1152 A HN 0.779 nan 8.150 nan 0.000 0.405 1153 F N -0.113 119.852 119.950 0.025 0.000 2.613 1153 F HA 0.675 5.202 4.527 0.000 0.000 0.314 1153 F C 0.968 176.707 175.800 -0.102 0.000 1.075 1153 F CA 0.048 58.036 58.000 -0.020 0.000 0.945 1153 F CB 2.349 41.358 39.000 0.017 0.000 1.310 1153 F HN 0.761 nan 8.300 nan 0.000 0.467 1154 T N -1.971 112.647 114.554 0.108 0.000 2.810 1154 T HA 0.478 4.829 4.350 0.001 0.000 0.277 1154 T C 1.377 176.062 174.700 -0.024 0.000 0.973 1154 T CA 0.115 62.216 62.100 0.001 0.000 0.949 1154 T CB 1.094 69.959 68.868 -0.004 0.000 1.075 1154 T HN 0.845 nan 8.240 nan 0.000 0.537 1155 R N 0.172 120.639 120.500 -0.055 0.000 2.127 1155 R HA 0.092 4.432 4.340 0.001 0.000 0.238 1155 R C 2.582 178.848 176.300 -0.057 0.000 1.134 1155 R CA 2.361 58.419 56.100 -0.069 0.000 0.975 1155 R CB -2.070 28.192 30.300 -0.063 0.000 0.865 1155 R HN 0.974 nan 8.270 nan 0.000 0.447 1156 K N -0.464 119.914 120.400 -0.036 0.000 2.444 1156 K HA 0.391 4.711 4.320 0.001 0.000 0.193 1156 K C 1.758 178.340 176.600 -0.030 0.000 1.024 1156 K CA 0.975 57.243 56.287 -0.031 0.000 1.077 1156 K CB -0.775 31.713 32.500 -0.020 0.000 0.833 1156 K HN 1.643 nan 8.250 nan 0.000 0.517 1157 G N 0.605 109.392 108.800 -0.022 0.000 2.132 1157 G HA2 -0.235 3.726 3.960 0.001 0.000 0.234 1157 G HA3 -0.235 3.726 3.960 0.001 0.000 0.234 1157 G C 0.177 175.112 174.900 0.058 0.000 0.989 1157 G CA 0.202 45.283 45.100 -0.033 0.000 0.676 1157 G HN 0.616 nan 8.290 nan 0.000 0.522 1158 R N 0.404 120.974 120.500 0.117 0.000 2.500 1158 R HA 0.485 4.825 4.340 0.001 0.000 0.277 1158 R C -2.519 173.954 176.300 0.289 0.000 1.026 1158 R CA -1.917 54.277 56.100 0.158 0.000 1.058 1158 R CB 0.714 31.053 30.300 0.064 0.000 1.078 1158 R HN 0.067 nan 8.270 nan 0.000 0.509 1159 P HA 0.022 nan 4.420 nan 0.000 0.268 1159 P C -0.926 176.330 177.300 -0.073 0.000 1.205 1159 P CA -0.098 63.045 63.100 0.072 0.000 0.771 1159 P CB 0.625 32.371 31.700 0.077 0.000 0.858 1160 R N 2.458 122.831 120.500 -0.211 0.000 2.445 1160 R HA 0.572 4.912 4.340 0.001 0.000 0.308 1160 R C -0.435 175.746 176.300 -0.198 0.000 0.961 1160 R CA -0.710 55.287 56.100 -0.171 0.000 0.862 1160 R CB 0.084 30.283 30.300 -0.169 0.000 1.144 1160 R HN 0.285 nan 8.270 nan 0.000 0.447 1161 K N 1.948 122.232 120.400 -0.194 0.000 2.484 1161 K HA 0.184 4.505 4.320 0.001 0.000 0.280 1161 K C 1.310 177.699 176.600 -0.352 0.000 1.013 1161 K CA 0.548 56.671 56.287 -0.272 0.000 1.029 1161 K CB -0.171 32.163 32.500 -0.276 0.000 0.902 1161 K HN 0.889 nan 8.250 nan 0.000 0.481 1162 G N 0.923 109.442 108.800 -0.468 0.000 2.475 1162 G HA2 -0.154 3.807 3.960 0.001 0.000 0.220 1162 G HA3 -0.154 3.807 3.960 0.001 0.000 0.220 1162 G C 2.104 176.468 174.900 -0.894 0.000 1.125 1162 G CA 1.693 46.482 45.100 -0.518 0.000 0.755 1162 G HN 1.160 nan 8.290 nan 0.000 0.565 1163 S N 0.514 115.493 115.700 -1.202 0.000 2.400 1163 S HA 0.084 4.555 4.470 0.001 0.000 0.232 1163 S C 2.138 176.618 174.600 -0.201 0.000 1.025 1163 S CA 2.305 60.084 58.200 -0.702 0.000 0.993 1163 S CB -0.405 62.493 63.200 -0.503 0.000 0.808 1163 S HN 0.707 nan 8.310 nan 0.000 0.478 1164 K N 1.496 121.776 120.400 -0.200 0.000 2.437 1164 K HA 0.385 4.706 4.320 0.001 0.000 0.198 1164 K C 0.736 177.307 176.600 -0.049 0.000 1.024 1164 K CA 0.618 56.852 56.287 -0.088 0.000 1.148 1164 K CB -0.992 31.446 32.500 -0.103 0.000 0.860 1164 K HN 0.674 nan 8.250 nan 0.000 0.515 1165 T N -2.060 112.490 114.554 -0.007 0.000 2.799 1165 T HA 0.671 5.022 4.350 0.001 0.000 0.286 1165 T C 0.092 174.880 174.700 0.147 0.000 0.973 1165 T CA -0.039 62.094 62.100 0.056 0.000 1.035 1165 T CB 1.297 70.260 68.868 0.158 0.000 0.932 1165 T HN 0.605 nan 8.240 nan 0.000 0.469 1166 R N 2.046 122.539 120.500 -0.011 0.000 2.744 1166 R HA 0.537 4.878 4.340 0.001 0.000 0.279 1166 R C 0.882 177.049 176.300 -0.222 0.000 0.977 1166 R CA -0.366 55.745 56.100 0.018 0.000 0.906 1166 R CB 0.711 31.092 30.300 0.135 0.000 1.197 1166 R HN 0.938 nan 8.270 nan 0.000 0.463 1167 Q N 0.520 120.201 119.800 -0.198 0.000 2.248 1167 Q HA -0.234 4.107 4.340 0.001 0.000 0.208 1167 Q C 1.531 177.503 176.000 -0.047 0.000 0.984 1167 Q CA 2.678 58.300 55.803 -0.302 0.000 0.875 1167 Q CB -0.068 28.594 28.738 -0.127 0.000 0.910 1167 Q HN 0.942 nan 8.270 nan 0.000 0.433 1168 H N -0.972 118.083 119.070 -0.026 0.000 2.535 1168 H HA 0.083 4.639 4.556 0.000 0.000 0.273 1168 H C -0.169 175.129 175.328 -0.049 0.000 0.983 1168 H CA 0.061 56.133 56.048 0.039 0.000 1.238 1168 H CB -0.129 29.643 29.762 0.017 0.000 1.412 1168 H HN 0.306 nan 8.280 nan 0.000 0.562 1169 Q N 1.511 120.831 119.800 -0.799 0.000 2.337 1169 Q HA 0.139 4.480 4.340 0.001 0.000 0.270 1169 Q C 0.955 176.423 176.000 -0.886 0.000 1.002 1169 Q CA -0.326 55.058 55.803 -0.698 0.000 0.888 1169 Q CB 1.339 29.719 28.738 -0.597 0.000 1.222 1169 Q HN 0.349 nan 8.270 nan 0.000 0.400 1170 R N 1.913 122.000 120.500 -0.689 0.000 2.148 1170 R HA -0.152 4.188 4.340 0.001 0.000 0.227 1170 R C 1.233 177.097 176.300 -0.726 0.000 1.103 1170 R CA 1.110 56.736 56.100 -0.791 0.000 0.983 1170 R CB 0.082 30.160 30.300 -0.369 0.000 0.874 1170 R HN 0.715 nan 8.270 nan 0.000 0.451 1171 E N 0.275 120.158 120.200 -0.530 0.000 2.265 1171 E HA -0.133 4.218 4.350 0.001 0.000 0.196 1171 E C 1.614 177.955 176.600 -0.432 0.000 0.996 1171 E CA 0.882 57.046 56.400 -0.394 0.000 0.832 1171 E CB 0.077 29.620 29.700 -0.262 0.000 0.756 1171 E HN 0.079 nan 8.360 nan 0.000 0.491 1172 V N 0.855 120.473 119.914 -0.494 0.000 3.649 1172 V HA -0.017 4.103 4.120 0.001 0.000 0.275 1172 V C -0.010 175.994 176.094 -0.149 0.000 1.281 1172 V CA 0.278 62.444 62.300 -0.224 0.000 1.143 1172 V CB -0.468 31.239 31.823 -0.194 0.000 0.892 1172 V HN 0.171 nan 8.190 nan 0.000 0.441 1173 H N -0.513 118.257 119.070 -0.501 0.000 2.502 1173 H HA 0.511 5.067 4.556 0.000 0.000 0.327 1173 H C -1.053 173.873 175.328 -0.671 0.000 1.099 1173 H CA -0.467 55.326 56.048 -0.425 0.000 1.323 1173 H CB 1.037 30.454 29.762 -0.575 0.000 1.450 1173 H HN 0.309 nan 8.280 nan 0.000 0.502 1174 F N 1.194 121.326 119.950 0.303 0.000 2.675 1174 F HA 0.481 5.009 4.527 0.002 0.000 0.324 1174 F C -0.419 175.620 175.800 0.399 0.000 1.106 1174 F CA -1.101 57.092 58.000 0.321 0.000 0.970 1174 F CB 1.670 40.820 39.000 0.249 0.000 1.385 1174 F HN 0.277 nan 8.300 nan 0.000 0.489 1175 M N 1.192 121.130 119.600 0.563 0.000 2.326 1175 M HA 0.316 4.796 4.480 0.001 0.000 0.292 1175 M C -1.226 175.207 176.300 0.223 0.000 1.081 1175 M CA -0.874 54.607 55.300 0.302 0.000 0.919 1175 M CB 2.417 35.128 32.600 0.184 0.000 1.634 1175 M HN 0.497 nan 8.290 nan 0.000 0.451 1176 K N 3.138 123.551 120.400 0.020 0.000 2.276 1176 K HA 0.507 4.828 4.320 0.001 0.000 0.285 1176 K C -0.332 176.212 176.600 -0.093 0.000 1.062 1176 K CA -0.261 55.915 56.287 -0.185 0.000 0.918 1176 K CB 1.291 33.381 32.500 -0.684 0.000 1.055 1176 K HN 0.523 nan 8.250 nan 0.000 0.477 1177 R N 2.648 123.187 120.500 0.066 0.000 2.711 1177 R HA 0.381 4.721 4.340 0.001 0.000 0.284 1177 R C -0.239 176.123 176.300 0.102 0.000 0.968 1177 R CA -0.994 55.154 56.100 0.080 0.000 0.924 1177 R CB 1.235 31.635 30.300 0.167 0.000 1.162 1177 R HN 0.375 nan 8.270 nan 0.000 0.465 1178 L N 2.972 124.226 121.223 0.052 0.000 2.506 1178 L HA 0.129 4.469 4.340 0.001 0.000 0.281 1178 L C -1.817 175.082 176.870 0.049 0.000 1.228 1178 L CA -1.395 53.478 54.840 0.056 0.000 0.850 1178 L CB -0.217 41.856 42.059 0.023 0.000 1.110 1178 L HN 0.255 nan 8.230 nan 0.000 0.496 1179 P HA 0.000 nan 4.420 nan 0.000 0.216 1179 P CA 0.000 63.103 63.100 0.005 0.000 0.800 1179 P CB 0.000 31.701 31.700 0.003 0.000 0.726