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 3jwd_1_C DATA FIRST_RESID 1000 DATA SEQUENCE MKKVVLGKKG DTVELTcTAS QKKSIQFHWK NSNQIKILGN QGSFLTKGPS DATA SEQUENCE KLNDRADSRR SLWDQGNFPL IIKNLKIEDS DTYIcEVEDQ KEEVQLLVFG DATA SEQUENCE LTANSDTHLL QGQSLTLTLE SPPGSSPSVQ cRSPRGKNIQ GGKTLSVSQL DATA SEQUENCE ELQDSGTWTc TVLQNQKKVE FKIDIVVLAF QKAS 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 1000 M HA 0.000 nan 4.480 nan 0.000 0.227 1000 M C 0.000 176.315 176.300 0.024 0.000 1.140 1000 M CA 0.000 55.312 55.300 0.021 0.000 0.988 1000 M CB 0.000 32.614 32.600 0.023 0.000 1.302 1001 K N 1.223 121.640 120.400 0.028 0.000 2.208 1001 K HA 0.475 4.795 4.320 -0.000 0.000 0.247 1001 K C -1.278 175.348 176.600 0.043 0.000 0.953 1001 K CA -0.716 55.592 56.287 0.035 0.000 0.837 1001 K CB 2.128 34.648 32.500 0.033 0.000 1.131 1001 K HN 0.697 nan 8.250 nan 0.000 0.431 1002 K N 3.127 123.559 120.400 0.052 0.000 2.378 1002 K HA 0.121 4.441 4.320 -0.000 0.000 0.288 1002 K C -1.101 175.540 176.600 0.069 0.000 1.057 1002 K CA -0.298 56.025 56.287 0.061 0.000 0.971 1002 K CB 0.598 33.141 32.500 0.072 0.000 0.975 1002 K HN 0.277 nan 8.250 nan 0.000 0.475 1003 V N 4.976 124.928 119.914 0.063 0.000 2.513 1003 V HA 0.357 4.477 4.120 -0.000 0.000 0.299 1003 V C -0.546 175.591 176.094 0.072 0.000 1.035 1003 V CA -0.859 61.482 62.300 0.068 0.000 0.889 1003 V CB 1.867 33.730 31.823 0.066 0.000 0.988 1003 V HN 0.506 nan 8.190 nan 0.000 0.440 1004 V N 6.093 126.053 119.914 0.077 0.000 2.525 1004 V HA 0.458 4.578 4.120 -0.000 0.000 0.299 1004 V C -0.342 175.799 176.094 0.078 0.000 1.034 1004 V CA -0.463 61.879 62.300 0.071 0.000 0.863 1004 V CB 1.759 33.621 31.823 0.065 0.000 0.999 1004 V HN 0.625 nan 8.190 nan 0.000 0.423 1005 L N 4.156 125.436 121.223 0.094 0.000 2.325 1005 L HA 0.888 5.228 4.340 -0.000 0.000 0.279 1005 L C 0.710 177.637 176.870 0.094 0.000 1.054 1005 L CA -0.151 54.773 54.840 0.139 0.000 0.804 1005 L CB 1.609 43.802 42.059 0.222 0.000 1.200 1005 L HN 0.760 nan 8.230 nan 0.000 0.436 1006 G N 1.787 110.646 108.800 0.097 0.000 2.619 1006 G HA2 0.504 4.464 3.960 -0.000 0.000 0.296 1006 G HA3 0.504 4.464 3.960 -0.000 0.000 0.296 1006 G C -1.420 173.533 174.900 0.087 0.000 1.334 1006 G CA -0.652 44.479 45.100 0.053 0.000 0.934 1006 G HN 0.433 nan 8.290 nan 0.000 0.476 1007 K N 0.839 121.263 120.400 0.040 0.000 2.156 1007 K HA 0.246 4.566 4.320 -0.000 0.000 0.271 1007 K C 0.135 176.800 176.600 0.108 0.000 0.995 1007 K CA -0.661 55.679 56.287 0.087 0.000 0.890 1007 K CB 2.071 34.544 32.500 -0.044 0.000 1.073 1007 K HN 0.512 nan 8.250 nan 0.000 0.454 1008 K N 1.070 121.572 120.400 0.170 0.000 2.472 1008 K HA -0.087 4.233 4.320 -0.000 0.000 0.280 1008 K C 0.743 177.395 176.600 0.088 0.000 1.028 1008 K CA 1.311 57.665 56.287 0.112 0.000 1.045 1008 K CB 0.004 32.575 32.500 0.119 0.000 0.902 1008 K HN 0.817 nan 8.250 nan 0.000 0.478 1009 G N 2.995 111.825 108.800 0.050 0.000 2.268 1009 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.240 1009 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.240 1009 G C 0.064 174.977 174.900 0.022 0.000 1.010 1009 G CA 0.271 45.392 45.100 0.036 0.000 0.618 1009 G HN 0.711 nan 8.290 nan 0.000 0.516 1010 D N 0.590 121.003 120.400 0.021 0.000 2.411 1010 D HA 0.632 5.272 4.640 -0.000 0.000 0.251 1010 D C 0.561 176.854 176.300 -0.012 0.000 1.201 1010 D CA 0.606 54.607 54.000 0.002 0.000 0.996 1010 D CB 0.732 41.528 40.800 -0.006 0.000 1.101 1010 D HN 0.091 nan 8.370 nan 0.000 0.504 1011 T N 0.014 114.555 114.554 -0.023 0.000 2.855 1011 T HA 0.530 4.880 4.350 -0.000 0.000 0.281 1011 T C -0.917 173.756 174.700 -0.044 0.000 1.007 1011 T CA -0.584 61.494 62.100 -0.037 0.000 1.009 1011 T CB 1.524 70.370 68.868 -0.037 0.000 0.983 1011 T HN 0.087 nan 8.240 nan 0.000 0.455 1012 V N 2.462 122.339 119.914 -0.062 0.000 2.656 1012 V HA 0.594 4.714 4.120 -0.000 0.000 0.307 1012 V C -1.012 175.022 176.094 -0.100 0.000 1.051 1012 V CA -0.826 61.433 62.300 -0.068 0.000 0.893 1012 V CB 1.888 33.673 31.823 -0.062 0.000 0.999 1012 V HN 0.968 nan 8.190 nan 0.000 0.426 1013 E N 6.047 126.196 120.200 -0.085 0.000 2.102 1013 E HA 0.478 4.828 4.350 -0.000 0.000 0.263 1013 E C -1.461 175.079 176.600 -0.100 0.000 0.894 1013 E CA -0.603 55.735 56.400 -0.103 0.000 0.746 1013 E CB 1.253 30.913 29.700 -0.066 0.000 1.129 1013 E HN 0.724 nan 8.360 nan 0.000 0.416 1014 L N 4.542 125.652 121.223 -0.187 0.000 2.276 1014 L HA 0.322 4.662 4.340 -0.000 0.000 0.286 1014 L C 0.618 177.479 176.870 -0.015 0.000 1.061 1014 L CA -0.579 54.173 54.840 -0.146 0.000 0.807 1014 L CB 1.177 43.020 42.059 -0.359 0.000 1.177 1014 L HN 0.604 nan 8.230 nan 0.000 0.429 1015 T N -0.727 113.912 114.554 0.142 0.000 2.918 1015 T HA 0.519 4.869 4.350 -0.000 0.000 0.283 1015 T C -0.393 174.510 174.700 0.338 0.000 1.001 1015 T CA -0.735 61.477 62.100 0.188 0.000 1.041 1015 T CB 1.853 70.777 68.868 0.093 0.000 1.028 1015 T HN 0.637 nan 8.240 nan 0.000 0.511 1016 c N 2.084 120.826 118.600 0.237 0.000 2.871 1016 c HA 0.688 5.258 4.570 -0.000 0.000 0.378 1016 c C -0.873 173.242 174.090 0.043 0.000 1.052 1016 c CA -0.205 56.217 56.329 0.155 0.000 1.250 1016 c CB 0.553 43.158 42.510 0.159 0.000 1.689 1016 c HN 1.130 nan 8.230 nan 0.000 0.506 1017 T N 4.509 119.080 114.554 0.028 0.000 2.928 1017 T HA 0.704 5.054 4.350 -0.000 0.000 0.296 1017 T C 0.016 174.739 174.700 0.038 0.000 1.000 1017 T CA -0.115 61.971 62.100 -0.022 0.000 0.989 1017 T CB 1.608 70.457 68.868 -0.032 0.000 1.005 1017 T HN 1.090 nan 8.240 nan 0.000 0.442 1018 A N 1.818 124.682 122.820 0.075 0.000 2.287 1018 A HA 0.597 4.917 4.320 -0.000 0.000 0.273 1018 A C 1.645 179.262 177.584 0.054 0.000 1.091 1018 A CA -0.083 52.026 52.037 0.120 0.000 0.817 1018 A CB 0.156 19.302 19.000 0.244 0.000 1.069 1018 A HN 0.976 nan 8.150 nan 0.000 0.492 1019 S N -0.283 115.447 115.700 0.049 0.000 2.423 1019 S HA -0.059 4.411 4.470 -0.000 0.000 0.231 1019 S C 0.714 175.330 174.600 0.027 0.000 1.014 1019 S CA 1.133 59.350 58.200 0.029 0.000 0.965 1019 S CB -0.278 62.937 63.200 0.024 0.000 0.785 1019 S HN 0.922 nan 8.310 nan 0.000 0.495 1020 Q N 0.791 120.615 119.800 0.041 0.000 2.394 1020 Q HA 0.407 4.747 4.340 -0.000 0.000 0.273 1020 Q C -1.662 174.365 176.000 0.046 0.000 1.089 1020 Q CA -0.873 54.952 55.803 0.037 0.000 0.812 1020 Q CB 1.230 29.990 28.738 0.037 0.000 1.353 1020 Q HN 0.165 nan 8.270 nan 0.000 0.438 1021 K N 2.657 123.075 120.400 0.030 0.000 2.121 1021 K HA 0.179 4.499 4.320 -0.000 0.000 0.235 1021 K C -0.479 176.154 176.600 0.055 0.000 1.200 1021 K CA 0.080 56.381 56.287 0.024 0.000 1.115 1021 K CB -0.286 32.219 32.500 0.007 0.000 1.474 1021 K HN 0.617 nan 8.250 nan 0.000 0.295 1022 K N -1.436 119.025 120.400 0.103 0.000 2.568 1022 K HA 0.186 4.506 4.320 -0.000 0.000 0.273 1022 K C -0.935 175.823 176.600 0.263 0.000 0.951 1022 K CA -0.815 55.557 56.287 0.142 0.000 0.854 1022 K CB 1.431 33.992 32.500 0.102 0.000 1.424 1022 K HN 0.001 nan 8.250 nan 0.000 0.427 1023 S N 3.092 118.964 115.700 0.286 0.000 2.498 1023 S HA 0.341 4.811 4.470 -0.000 0.000 0.281 1023 S C 0.269 174.977 174.600 0.179 0.000 1.265 1023 S CA -0.607 57.824 58.200 0.385 0.000 1.071 1023 S CB -0.685 62.735 63.200 0.367 0.000 0.894 1023 S HN 0.549 nan 8.310 nan 0.000 0.491 1024 I N 1.741 122.345 120.570 0.058 0.000 2.969 1024 I HA 0.482 4.652 4.170 -0.000 0.000 0.307 1024 I C -0.656 175.277 176.117 -0.305 0.000 1.149 1024 I CA -1.347 59.895 61.300 -0.096 0.000 1.008 1024 I CB 1.687 39.670 38.000 -0.028 0.000 1.232 1024 I HN 0.284 nan 8.210 nan 0.000 0.435 1025 Q N 4.088 123.741 119.800 -0.244 0.000 2.292 1025 Q HA 0.136 4.476 4.340 -0.000 0.000 0.290 1025 Q C -0.812 174.989 176.000 -0.331 0.000 1.161 1025 Q CA 0.691 56.306 55.803 -0.312 0.000 0.974 1025 Q CB -0.373 28.234 28.738 -0.218 0.000 1.136 1025 Q HN 0.561 nan 8.270 nan 0.000 0.398 1026 F N 0.073 119.693 119.950 -0.550 0.000 2.613 1026 F HA 0.757 5.284 4.527 -0.000 0.000 0.342 1026 F C -0.646 175.017 175.800 -0.228 0.000 1.066 1026 F CA -1.340 56.364 58.000 -0.494 0.000 1.002 1026 F CB 1.484 40.016 39.000 -0.781 0.000 1.319 1026 F HN 0.402 nan 8.300 nan 0.000 0.495 1027 H N -0.369 118.602 119.070 -0.164 0.000 3.155 1027 H HA 0.265 4.821 4.556 -0.000 0.000 0.328 1027 H C -2.372 172.934 175.328 -0.037 0.000 1.059 1027 H CA -1.038 54.924 56.048 -0.144 0.000 1.378 1027 H CB 0.900 30.560 29.762 -0.170 0.000 1.998 1027 H HN 0.786 nan 8.280 nan 0.000 0.480 1028 W N 5.413 126.642 121.300 -0.119 0.000 2.361 1028 W HA 0.523 5.183 4.660 0.000 0.000 0.309 1028 W C -0.267 176.243 176.519 -0.016 0.000 1.122 1028 W CA -0.385 56.960 57.345 0.001 0.000 1.208 1028 W CB 1.094 30.561 29.460 0.011 0.000 1.246 1028 W HN 0.393 nan 8.180 nan 0.000 0.490 1029 K N 2.062 122.663 120.400 0.335 0.000 2.378 1029 K HA 0.408 4.728 4.320 -0.000 0.000 0.244 1029 K C 0.057 176.885 176.600 0.380 0.000 1.039 1029 K CA -1.067 55.395 56.287 0.292 0.000 0.863 1029 K CB 1.258 33.887 32.500 0.216 0.000 1.326 1029 K HN 0.405 nan 8.250 nan 0.000 0.460 1030 N N -0.757 118.116 118.700 0.290 0.000 2.818 1030 N HA 0.034 4.774 4.740 -0.000 0.000 0.312 1030 N C 0.727 176.266 175.510 0.049 0.000 1.368 1030 N CA -0.160 52.999 53.050 0.183 0.000 0.817 1030 N CB -0.522 38.041 38.487 0.128 0.000 1.116 1030 N HN 0.485 nan 8.380 nan 0.000 0.519 1031 S N -2.367 113.311 115.700 -0.038 0.000 2.503 1031 S HA 0.171 4.641 4.470 -0.000 0.000 0.215 1031 S C 0.407 175.006 174.600 -0.002 0.000 1.003 1031 S CA -0.159 58.023 58.200 -0.030 0.000 0.910 1031 S CB -0.458 62.700 63.200 -0.071 0.000 0.790 1031 S HN 0.434 nan 8.310 nan 0.000 0.514 1032 N N 2.041 120.748 118.700 0.012 0.000 2.313 1032 N HA 0.183 4.923 4.740 -0.000 0.000 0.207 1032 N C -0.364 175.169 175.510 0.038 0.000 1.141 1032 N CA 0.104 53.167 53.050 0.021 0.000 0.830 1032 N CB -0.105 38.395 38.487 0.022 0.000 1.008 1032 N HN 0.236 nan 8.380 nan 0.000 0.481 1033 Q N -0.516 119.315 119.800 0.052 0.000 2.457 1033 Q HA -0.208 4.132 4.340 -0.000 0.000 0.283 1033 Q C -0.474 175.575 176.000 0.081 0.000 1.234 1033 Q CA 0.792 56.635 55.803 0.066 0.000 0.877 1033 Q CB -2.186 26.577 28.738 0.042 0.000 1.250 1033 Q HN 0.525 nan 8.270 nan 0.000 0.481 1034 I N 1.081 121.709 120.570 0.098 0.000 2.315 1034 I HA 0.116 4.286 4.170 -0.000 0.000 0.291 1034 I C 0.806 177.008 176.117 0.142 0.000 1.006 1034 I CA -0.482 60.880 61.300 0.103 0.000 1.265 1034 I CB 0.818 38.872 38.000 0.090 0.000 1.387 1034 I HN -0.148 nan 8.210 nan 0.000 0.475 1035 K N 6.030 126.524 120.400 0.156 0.000 2.466 1035 K HA 0.067 4.387 4.320 -0.000 0.000 0.278 1035 K C 0.553 177.230 176.600 0.128 0.000 1.048 1035 K CA 0.425 56.848 56.287 0.226 0.000 1.088 1035 K CB 0.980 33.655 32.500 0.291 0.000 0.884 1035 K HN 0.587 nan 8.250 nan 0.000 0.478 1036 I N 2.326 122.935 120.570 0.064 0.000 3.132 1036 I HA 0.113 4.283 4.170 -0.000 0.000 0.255 1036 I C 0.171 176.271 176.117 -0.028 0.000 1.118 1036 I CA 0.113 61.434 61.300 0.034 0.000 1.463 1036 I CB 0.502 38.541 38.000 0.066 0.000 1.356 1036 I HN 0.479 nan 8.210 nan 0.000 0.463 1037 L N 0.063 121.209 121.223 -0.129 0.000 2.666 1037 L HA 0.620 4.960 4.340 -0.000 0.000 0.259 1037 L C -1.221 175.498 176.870 -0.252 0.000 0.919 1037 L CA -0.331 54.455 54.840 -0.090 0.000 0.927 1037 L CB 1.794 43.879 42.059 0.045 0.000 1.423 1037 L HN 0.136 nan 8.230 nan 0.000 0.426 1038 G N 2.130 110.763 108.800 -0.278 0.000 2.663 1038 G HA2 0.442 4.402 3.960 -0.000 0.000 0.299 1038 G HA3 0.442 4.402 3.960 -0.000 0.000 0.299 1038 G C -1.984 172.611 174.900 -0.507 0.000 1.372 1038 G CA -0.440 44.340 45.100 -0.534 0.000 0.781 1038 G HN 0.817 nan 8.290 nan 0.000 0.491 1039 N N -0.757 117.406 118.700 -0.896 0.000 2.402 1039 N HA 0.495 5.235 4.740 -0.000 0.000 0.294 1039 N C -1.150 174.174 175.510 -0.310 0.000 1.203 1039 N CA -0.698 52.009 53.050 -0.572 0.000 0.838 1039 N CB 2.243 40.143 38.487 -0.978 0.000 1.306 1039 N HN 0.307 nan 8.380 nan 0.000 0.510 1040 Q N 0.213 119.949 119.800 -0.106 0.000 3.300 1040 Q HA 0.356 4.696 4.340 -0.000 0.000 0.271 1040 Q C 0.329 176.314 176.000 -0.026 0.000 0.926 1040 Q CA -0.065 55.712 55.803 -0.044 0.000 0.788 1040 Q CB 0.650 29.419 28.738 0.053 0.000 1.385 1040 Q HN 1.078 nan 8.270 nan 0.000 0.424 1041 G N 1.493 110.238 108.800 -0.092 0.000 2.972 1041 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.265 1041 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.265 1041 G C 0.445 175.326 174.900 -0.033 0.000 1.506 1041 G CA 0.364 45.410 45.100 -0.091 0.000 1.016 1041 G HN 0.597 nan 8.290 nan 0.000 0.563 1042 S N 0.246 115.862 115.700 -0.139 0.000 2.650 1042 S HA 0.634 5.104 4.470 -0.000 0.000 0.240 1042 S C 0.219 174.887 174.600 0.114 0.000 1.007 1042 S CA -0.304 57.916 58.200 0.033 0.000 0.984 1042 S CB 0.062 63.194 63.200 -0.112 0.000 0.910 1042 S HN 0.506 nan 8.310 nan 0.000 0.509 1043 F N 1.467 121.557 119.950 0.233 0.000 2.450 1043 F HA 0.606 5.133 4.527 0.000 0.000 0.332 1043 F C -0.022 175.920 175.800 0.238 0.000 1.093 1043 F CA -1.438 56.681 58.000 0.198 0.000 1.003 1043 F CB 1.083 40.144 39.000 0.101 0.000 1.151 1043 F HN 0.066 nan 8.300 nan 0.000 0.474 1044 L N 2.685 124.197 121.223 0.482 0.000 2.379 1044 L HA 0.625 4.965 4.340 -0.000 0.000 0.269 1044 L C -0.014 176.977 176.870 0.201 0.000 1.084 1044 L CA 0.143 55.209 54.840 0.378 0.000 0.802 1044 L CB 1.600 43.906 42.059 0.412 0.000 1.175 1044 L HN 0.716 nan 8.230 nan 0.000 0.448 1045 T N 0.770 115.401 114.554 0.127 0.000 2.933 1045 T HA 0.585 4.935 4.350 -0.000 0.000 0.305 1045 T C -0.840 173.901 174.700 0.069 0.000 1.092 1045 T CA -0.984 61.168 62.100 0.086 0.000 1.008 1045 T CB 1.325 70.239 68.868 0.076 0.000 1.102 1045 T HN 0.618 nan 8.240 nan 0.000 0.469 1046 K N 1.501 121.937 120.400 0.059 0.000 2.270 1046 K HA 0.658 4.978 4.320 -0.000 0.000 0.255 1046 K C 0.478 177.109 176.600 0.051 0.000 0.936 1046 K CA -1.057 55.257 56.287 0.045 0.000 0.809 1046 K CB 2.278 34.801 32.500 0.038 0.000 1.131 1046 K HN 0.857 nan 8.250 nan 0.000 0.427 1047 G N 1.299 110.131 108.800 0.052 0.000 2.557 1047 G HA2 0.242 4.202 3.960 -0.000 0.000 0.292 1047 G HA3 0.242 4.202 3.960 -0.000 0.000 0.292 1047 G C -2.040 172.892 174.900 0.053 0.000 1.237 1047 G CA -1.269 43.874 45.100 0.072 0.000 0.978 1047 G HN 0.315 nan 8.290 nan 0.000 0.498 1048 P HA 0.100 nan 4.420 nan 0.000 0.258 1048 P C 0.769 178.095 177.300 0.042 0.000 1.403 1048 P CA -0.203 62.922 63.100 0.041 0.000 0.826 1048 P CB -0.066 31.657 31.700 0.039 0.000 1.414 1049 S N -0.369 115.361 115.700 0.049 0.000 2.626 1049 S HA 0.207 4.677 4.470 -0.000 0.000 0.257 1049 S C 1.166 175.789 174.600 0.039 0.000 1.288 1049 S CA -0.247 57.985 58.200 0.054 0.000 0.980 1049 S CB 0.820 64.062 63.200 0.070 0.000 0.975 1049 S HN -0.046 nan 8.310 nan 0.000 0.577 1050 K N -0.564 119.862 120.400 0.043 0.000 2.379 1050 K HA 0.217 4.537 4.320 -0.000 0.000 0.194 1050 K C 0.692 177.305 176.600 0.020 0.000 1.031 1050 K CA 0.153 56.458 56.287 0.030 0.000 1.037 1050 K CB -0.315 32.205 32.500 0.033 0.000 0.824 1050 K HN 0.351 nan 8.250 nan 0.000 0.516 1051 L N 1.376 122.610 121.223 0.017 0.000 2.612 1051 L HA 0.009 4.349 4.340 -0.000 0.000 0.230 1051 L C 1.592 178.451 176.870 -0.018 0.000 1.140 1051 L CA 0.457 55.290 54.840 -0.012 0.000 0.896 1051 L CB -0.816 41.214 42.059 -0.049 0.000 1.065 1051 L HN 0.150 nan 8.230 nan 0.000 0.447 1052 N N 1.637 120.337 118.700 -0.001 0.000 2.011 1052 N HA -0.265 4.475 4.740 -0.000 0.000 0.199 1052 N C 1.337 176.845 175.510 -0.003 0.000 1.047 1052 N CA 2.269 55.320 53.050 0.002 0.000 0.863 1052 N CB 0.005 38.499 38.487 0.012 0.000 1.056 1052 N HN 0.529 nan 8.380 nan 0.000 0.427 1053 D N -0.732 119.667 120.400 -0.003 0.000 2.310 1053 D HA -0.088 4.552 4.640 -0.000 0.000 0.212 1053 D C 1.463 177.756 176.300 -0.012 0.000 0.965 1053 D CA 0.961 54.958 54.000 -0.004 0.000 0.879 1053 D CB -0.340 40.458 40.800 -0.002 0.000 0.921 1053 D HN 0.370 nan 8.370 nan 0.000 0.510 1054 R N -0.384 120.104 120.500 -0.021 0.000 2.335 1054 R HA 0.455 4.795 4.340 -0.000 0.000 0.210 1054 R C 0.278 176.546 176.300 -0.053 0.000 0.892 1054 R CA 0.193 56.273 56.100 -0.032 0.000 1.048 1054 R CB 0.804 31.085 30.300 -0.032 0.000 1.067 1054 R HN 0.109 nan 8.270 nan 0.000 0.524 1055 A N 1.755 124.539 122.820 -0.060 0.000 2.301 1055 A HA 0.444 4.764 4.320 -0.000 0.000 0.312 1055 A C -1.057 176.500 177.584 -0.045 0.000 1.182 1055 A CA -0.222 51.761 52.037 -0.090 0.000 0.826 1055 A CB 0.879 19.803 19.000 -0.127 0.000 1.134 1055 A HN 0.123 nan 8.150 nan 0.000 0.501 1056 D N 0.793 121.168 120.400 -0.041 0.000 2.227 1056 D HA 0.169 4.809 4.640 -0.000 0.000 0.176 1056 D C -0.412 175.913 176.300 0.041 0.000 1.228 1056 D CA 0.092 54.106 54.000 0.023 0.000 1.043 1056 D CB 0.633 41.443 40.800 0.016 0.000 1.758 1056 D HN 0.532 nan 8.370 nan 0.000 0.544 1057 S N 2.484 118.263 115.700 0.132 0.000 2.596 1057 S HA 0.537 5.007 4.470 -0.000 0.000 0.260 1057 S C -0.039 174.641 174.600 0.134 0.000 1.336 1057 S CA -0.242 58.075 58.200 0.194 0.000 0.993 1057 S CB 0.536 64.024 63.200 0.479 0.000 0.923 1057 S HN 0.377 nan 8.310 nan 0.000 0.567 1058 R N 1.220 121.741 120.500 0.035 0.000 2.599 1058 R HA 0.333 4.673 4.340 -0.000 0.000 0.295 1058 R C 1.143 177.140 176.300 -0.505 0.000 0.963 1058 R CA -0.814 55.186 56.100 -0.166 0.000 0.883 1058 R CB 1.396 31.621 30.300 -0.126 0.000 1.171 1058 R HN 0.828 nan 8.270 nan 0.000 0.450 1059 R N 0.755 120.746 120.500 -0.848 0.000 2.148 1059 R HA -0.066 4.274 4.340 -0.000 0.000 0.223 1059 R C 1.036 176.863 176.300 -0.788 0.000 1.088 1059 R CA 1.471 56.614 56.100 -1.595 0.000 0.985 1059 R CB -0.393 29.165 30.300 -1.237 0.000 0.880 1059 R HN 0.577 nan 8.270 nan 0.000 0.451 1060 S N 1.299 116.752 115.700 -0.411 0.000 2.420 1060 S HA -0.122 4.348 4.470 -0.000 0.000 0.237 1060 S C 1.725 176.242 174.600 -0.138 0.000 1.023 1060 S CA 1.060 59.136 58.200 -0.206 0.000 0.991 1060 S CB -0.220 62.895 63.200 -0.142 0.000 0.792 1060 S HN 0.200 nan 8.310 nan 0.000 0.488 1061 L N -0.564 120.561 121.223 -0.163 0.000 2.585 1061 L HA 0.357 4.697 4.340 -0.000 0.000 0.226 1061 L C 1.694 178.585 176.870 0.035 0.000 1.113 1061 L CA 0.036 54.837 54.840 -0.066 0.000 0.876 1061 L CB -0.755 41.262 42.059 -0.070 0.000 1.072 1061 L HN 0.300 nan 8.230 nan 0.000 0.468 1062 W N 0.351 121.644 121.300 -0.012 0.000 2.392 1062 W HA -0.138 4.522 4.660 0.000 0.000 0.279 1062 W C 1.664 178.221 176.519 0.063 0.000 1.225 1062 W CA 0.594 57.990 57.345 0.084 0.000 1.233 1062 W CB -0.800 28.905 29.460 0.408 0.000 1.122 1062 W HN 0.240 nan 8.180 nan 0.000 0.561 1063 D N -0.491 120.057 120.400 0.247 0.000 2.348 1063 D HA -0.098 4.542 4.640 -0.000 0.000 0.216 1063 D C 1.321 177.662 176.300 0.069 0.000 0.970 1063 D CA 1.017 55.111 54.000 0.157 0.000 0.889 1063 D CB -0.201 40.661 40.800 0.104 0.000 0.912 1063 D HN 0.248 nan 8.370 nan 0.000 0.524 1064 Q N -0.940 118.860 119.800 0.000 0.000 2.219 1064 Q HA 0.357 4.697 4.340 -0.000 0.000 0.209 1064 Q C 1.108 177.029 176.000 -0.132 0.000 0.854 1064 Q CA 0.246 56.019 55.803 -0.050 0.000 0.960 1064 Q CB 0.975 29.677 28.738 -0.060 0.000 1.116 1064 Q HN 0.182 nan 8.270 nan 0.000 0.500 1065 G N 0.637 109.298 108.800 -0.233 0.000 2.136 1065 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.242 1065 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.242 1065 G C -0.245 174.036 174.900 -1.032 0.000 0.989 1065 G CA -0.204 44.615 45.100 -0.468 0.000 0.682 1065 G HN 0.251 nan 8.290 nan 0.000 0.522 1066 N N 0.057 118.210 118.700 -0.912 0.000 2.426 1066 N HA 0.587 5.327 4.740 -0.000 0.000 0.257 1066 N C -0.595 174.459 175.510 -0.761 0.000 1.002 1066 N CA -0.030 52.618 53.050 -0.670 0.000 0.942 1066 N CB 0.454 38.788 38.487 -0.256 0.000 1.112 1066 N HN 0.175 nan 8.380 nan 0.000 0.499 1067 F N 2.498 122.394 119.950 -0.090 0.000 2.622 1067 F HA 0.355 4.882 4.527 -0.000 0.000 0.338 1067 F C -2.126 173.654 175.800 -0.033 0.000 1.334 1067 F CA -1.834 55.936 58.000 -0.384 0.000 1.179 1067 F CB 1.324 39.472 39.000 -1.419 0.000 1.471 1067 F HN 0.180 nan 8.300 nan 0.000 0.576 1068 P HA 0.144 nan 4.420 nan 0.000 0.274 1068 P C -0.796 176.491 177.300 -0.022 0.000 1.237 1068 P CA -0.370 62.811 63.100 0.134 0.000 0.793 1068 P CB 1.384 33.106 31.700 0.037 0.000 0.977 1069 L N 2.935 123.854 121.223 -0.507 0.000 2.318 1069 L HA 0.457 4.796 4.340 -0.000 0.000 0.277 1069 L C -1.058 175.518 176.870 -0.490 0.000 1.008 1069 L CA -0.227 54.140 54.840 -0.788 0.000 0.846 1069 L CB -0.127 40.827 42.059 -1.841 0.000 1.220 1069 L HN 0.198 nan 8.230 nan 0.000 0.423 1070 I N 6.152 126.561 120.570 -0.269 0.000 2.315 1070 I HA 0.370 4.540 4.170 -0.000 0.000 0.291 1070 I C -0.426 175.580 176.117 -0.184 0.000 1.006 1070 I CA -0.405 60.779 61.300 -0.192 0.000 1.265 1070 I CB 1.204 39.140 38.000 -0.107 0.000 1.387 1070 I HN 0.499 nan 8.210 nan 0.000 0.475 1071 I N 7.160 127.621 120.570 -0.183 0.000 2.362 1071 I HA 0.300 4.470 4.170 -0.000 0.000 0.289 1071 I C 0.026 176.087 176.117 -0.093 0.000 0.994 1071 I CA -0.640 60.570 61.300 -0.150 0.000 1.158 1071 I CB 1.330 39.218 38.000 -0.186 0.000 1.315 1071 I HN 0.610 nan 8.210 nan 0.000 0.451 1072 K N 4.246 124.605 120.400 -0.068 0.000 2.139 1072 K HA 0.447 4.767 4.320 -0.000 0.000 0.243 1072 K C 0.315 176.897 176.600 -0.031 0.000 0.983 1072 K CA -0.786 55.474 56.287 -0.044 0.000 0.890 1072 K CB 0.826 33.305 32.500 -0.036 0.000 1.090 1072 K HN 0.456 nan 8.250 nan 0.000 0.445 1073 N N 0.650 119.339 118.700 -0.019 0.000 2.705 1073 N HA -0.190 4.550 4.740 -0.000 0.000 0.255 1073 N C -1.024 174.483 175.510 -0.005 0.000 1.008 1073 N CA 0.389 53.435 53.050 -0.007 0.000 0.742 1073 N CB -1.154 37.330 38.487 -0.006 0.000 0.906 1073 N HN 0.695 nan 8.380 nan 0.000 0.541 1074 L N -0.328 120.892 121.223 -0.006 0.000 2.554 1074 L HA -0.090 4.250 4.340 -0.000 0.000 0.293 1074 L C 1.292 178.168 176.870 0.010 0.000 1.252 1074 L CA 0.951 55.790 54.840 -0.002 0.000 0.862 1074 L CB 0.203 42.264 42.059 0.002 0.000 1.113 1074 L HN 0.314 nan 8.230 nan 0.000 0.510 1075 K N 2.268 122.673 120.400 0.009 0.000 2.331 1075 K HA 0.405 4.725 4.320 -0.000 0.000 0.238 1075 K C 0.633 177.236 176.600 0.005 0.000 1.058 1075 K CA -1.108 55.187 56.287 0.012 0.000 0.871 1075 K CB 1.616 34.122 32.500 0.011 0.000 1.292 1075 K HN 0.326 nan 8.250 nan 0.000 0.470 1076 I N 1.138 121.708 120.570 0.000 0.000 2.617 1076 I HA -0.099 4.071 4.170 -0.000 0.000 0.256 1076 I C 1.140 177.244 176.117 -0.022 0.000 1.167 1076 I CA 1.344 62.631 61.300 -0.022 0.000 1.469 1076 I CB -0.788 37.202 38.000 -0.016 0.000 1.098 1076 I HN 0.615 nan 8.210 nan 0.000 0.436 1077 E N 0.955 121.153 120.200 -0.002 0.000 2.418 1077 E HA -0.138 4.212 4.350 -0.000 0.000 0.197 1077 E C 0.998 177.614 176.600 0.026 0.000 1.026 1077 E CA 0.505 56.908 56.400 0.006 0.000 0.862 1077 E CB -0.223 29.484 29.700 0.013 0.000 0.799 1077 E HN 0.342 nan 8.360 nan 0.000 0.518 1078 D N 0.005 120.427 120.400 0.037 0.000 2.336 1078 D HA 0.027 4.667 4.640 -0.000 0.000 0.229 1078 D C -0.345 176.026 176.300 0.117 0.000 1.061 1078 D CA 0.272 54.330 54.000 0.096 0.000 0.875 1078 D CB 0.069 40.908 40.800 0.065 0.000 0.904 1078 D HN -0.083 nan 8.370 nan 0.000 0.525 1079 S N 1.327 117.037 115.700 0.017 0.000 2.455 1079 S HA 0.313 4.783 4.470 -0.000 0.000 0.278 1079 S C -0.195 174.353 174.600 -0.087 0.000 1.216 1079 S CA -0.272 57.905 58.200 -0.038 0.000 1.055 1079 S CB 1.022 64.160 63.200 -0.102 0.000 0.939 1079 S HN 0.125 nan 8.310 nan 0.000 0.494 1080 D N 0.740 121.033 120.400 -0.179 0.000 2.798 1080 D HA 0.165 4.805 4.640 -0.000 0.000 0.265 1080 D C -1.195 174.766 176.300 -0.564 0.000 1.223 1080 D CA -0.383 53.382 54.000 -0.391 0.000 0.743 1080 D CB 1.219 41.698 40.800 -0.534 0.000 1.276 1080 D HN 0.294 nan 8.370 nan 0.000 0.421 1081 T N 2.196 116.493 114.554 -0.429 0.000 2.761 1081 T HA 0.377 4.727 4.350 -0.000 0.000 0.296 1081 T C -0.506 173.977 174.700 -0.362 0.000 0.934 1081 T CA 0.092 62.025 62.100 -0.278 0.000 1.091 1081 T CB -0.158 68.643 68.868 -0.112 0.000 0.896 1081 T HN 0.109 nan 8.240 nan 0.000 0.515 1082 Y N 2.803 123.187 120.300 0.140 0.000 2.331 1082 Y HA 0.516 5.066 4.550 -0.000 0.000 0.338 1082 Y C 0.435 176.511 175.900 0.293 0.000 0.976 1082 Y CA -1.200 57.042 58.100 0.238 0.000 1.137 1082 Y CB 0.840 39.463 38.460 0.271 0.000 1.172 1082 Y HN 0.488 nan 8.280 nan 0.000 0.478 1083 I N 3.420 124.202 120.570 0.352 0.000 2.339 1083 I HA 0.264 4.434 4.170 -0.000 0.000 0.290 1083 I C -0.484 175.603 176.117 -0.050 0.000 0.994 1083 I CA -0.653 60.730 61.300 0.138 0.000 1.191 1083 I CB 1.144 39.188 38.000 0.073 0.000 1.343 1083 I HN 0.577 nan 8.210 nan 0.000 0.458 1084 c N 6.800 125.154 118.600 -0.410 0.000 2.246 1084 c HA 0.328 4.898 4.570 -0.000 0.000 0.329 1084 c C 0.307 174.151 174.090 -0.410 0.000 1.221 1084 c CA -0.356 55.439 56.329 -0.890 0.000 1.697 1084 c CB -0.662 40.910 42.510 -1.563 0.000 2.312 1084 c HN 0.766 nan 8.230 nan 0.000 0.509 1085 E N 3.978 124.019 120.200 -0.265 0.000 2.081 1085 E HA 0.479 4.829 4.350 -0.000 0.000 0.281 1085 E C -0.771 175.750 176.600 -0.130 0.000 0.986 1085 E CA -0.173 56.143 56.400 -0.139 0.000 0.796 1085 E CB 1.682 31.340 29.700 -0.068 0.000 1.085 1085 E HN 0.551 nan 8.360 nan 0.000 0.398 1086 V N 3.976 123.822 119.914 -0.113 0.000 2.668 1086 V HA 0.122 4.242 4.120 -0.000 0.000 0.304 1086 V C -1.076 174.982 176.094 -0.059 0.000 1.071 1086 V CA -0.593 61.651 62.300 -0.093 0.000 0.894 1086 V CB 1.350 33.124 31.823 -0.081 0.000 1.008 1086 V HN 0.916 nan 8.190 nan 0.000 0.425 1087 E N 4.405 124.569 120.200 -0.060 0.000 2.332 1087 E HA -0.254 4.096 4.350 -0.000 0.000 0.162 1087 E C -0.030 176.551 176.600 -0.032 0.000 1.637 1087 E CA 0.910 57.288 56.400 -0.038 0.000 0.654 1087 E CB -1.732 27.959 29.700 -0.015 0.000 1.072 1087 E HN 0.869 nan 8.360 nan 0.000 0.336 1088 D N -0.630 119.746 120.400 -0.040 0.000 2.983 1088 D HA -0.243 4.397 4.640 -0.000 0.000 0.225 1088 D C -0.002 176.280 176.300 -0.029 0.000 1.174 1088 D CA 2.086 56.067 54.000 -0.032 0.000 0.831 1088 D CB -0.923 39.862 40.800 -0.025 0.000 1.104 1088 D HN 0.924 nan 8.370 nan 0.000 0.421 1089 Q N -1.025 118.754 119.800 -0.036 0.000 2.372 1089 Q HA 0.630 4.970 4.340 -0.000 0.000 0.273 1089 Q C -0.982 174.989 176.000 -0.049 0.000 1.078 1089 Q CA -1.023 54.760 55.803 -0.034 0.000 0.806 1089 Q CB 1.921 30.643 28.738 -0.026 0.000 1.332 1089 Q HN -0.201 nan 8.270 nan 0.000 0.435 1090 K N 2.171 122.546 120.400 -0.041 0.000 2.679 1090 K HA 0.278 4.598 4.320 -0.000 0.000 0.188 1090 K C -1.267 175.310 176.600 -0.039 0.000 1.055 1090 K CA -0.171 56.087 56.287 -0.049 0.000 1.006 1090 K CB 1.319 33.801 32.500 -0.030 0.000 1.317 1090 K HN 0.557 nan 8.250 nan 0.000 0.584 1091 E N 1.260 121.425 120.200 -0.057 0.000 2.376 1091 E HA 0.029 4.379 4.350 -0.000 0.000 0.266 1091 E C -0.478 176.124 176.600 0.003 0.000 1.009 1091 E CA 0.217 56.602 56.400 -0.025 0.000 0.902 1091 E CB 0.870 30.553 29.700 -0.028 0.000 0.972 1091 E HN 0.312 nan 8.360 nan 0.000 0.439 1092 E N 1.609 121.835 120.200 0.043 0.000 2.212 1092 E HA 0.521 4.871 4.350 -0.000 0.000 0.270 1092 E C -1.603 175.068 176.600 0.118 0.000 0.956 1092 E CA -0.784 55.663 56.400 0.078 0.000 0.825 1092 E CB 2.083 31.813 29.700 0.049 0.000 1.167 1092 E HN 0.161 nan 8.360 nan 0.000 0.400 1093 V N 2.713 122.724 119.914 0.162 0.000 2.851 1093 V HA 0.254 4.374 4.120 -0.000 0.000 0.307 1093 V C -1.723 174.446 176.094 0.126 0.000 1.129 1093 V CA -0.608 61.791 62.300 0.165 0.000 0.932 1093 V CB 2.094 34.062 31.823 0.241 0.000 1.024 1093 V HN 0.688 nan 8.190 nan 0.000 0.426 1094 Q N 4.613 124.464 119.800 0.085 0.000 2.331 1094 Q HA 0.589 4.929 4.340 -0.000 0.000 0.257 1094 Q C -1.351 174.687 176.000 0.063 0.000 0.957 1094 Q CA -0.102 55.726 55.803 0.042 0.000 0.923 1094 Q CB 1.538 30.294 28.738 0.030 0.000 1.212 1094 Q HN 0.774 nan 8.270 nan 0.000 0.443 1095 L N 5.562 126.820 121.223 0.058 0.000 2.282 1095 L HA 0.562 4.902 4.340 -0.000 0.000 0.288 1095 L C -1.703 175.165 176.870 -0.003 0.000 1.033 1095 L CA -0.259 54.630 54.840 0.081 0.000 0.807 1095 L CB 0.969 43.160 42.059 0.219 0.000 1.209 1095 L HN 0.772 nan 8.230 nan 0.000 0.423 1096 L N 6.231 127.431 121.223 -0.038 0.000 2.372 1096 L HA 0.535 4.875 4.340 -0.000 0.000 0.274 1096 L C -1.005 175.697 176.870 -0.279 0.000 0.988 1096 L CA -0.848 53.870 54.840 -0.203 0.000 0.833 1096 L CB 1.997 43.934 42.059 -0.203 0.000 1.236 1096 L HN 0.278 nan 8.230 nan 0.000 0.410 1097 V N 3.861 123.575 119.914 -0.334 0.000 2.328 1097 V HA 0.408 4.528 4.120 -0.000 0.000 0.278 1097 V C -0.245 175.670 176.094 -0.299 0.000 1.021 1097 V CA -0.288 61.892 62.300 -0.201 0.000 0.838 1097 V CB 1.029 32.810 31.823 -0.070 0.000 0.999 1097 V HN 0.380 nan 8.190 nan 0.000 0.447 1098 F N 2.393 122.425 119.950 0.136 0.000 2.432 1098 F HA 0.828 5.355 4.527 -0.000 0.000 0.329 1098 F C 0.926 176.868 175.800 0.237 0.000 1.076 1098 F CA -0.340 57.766 58.000 0.176 0.000 1.018 1098 F CB 1.919 41.064 39.000 0.243 0.000 1.201 1098 F HN 0.553 nan 8.300 nan 0.000 0.489 1099 G N 1.177 110.163 108.800 0.311 0.000 2.574 1099 G HA2 0.701 4.661 3.960 -0.000 0.000 0.299 1099 G HA3 0.701 4.661 3.960 -0.000 0.000 0.299 1099 G C -2.328 172.507 174.900 -0.109 0.000 1.298 1099 G CA -0.808 44.384 45.100 0.154 0.000 0.952 1099 G HN 0.724 nan 8.290 nan 0.000 0.477 1100 L N 1.078 122.150 121.223 -0.252 0.000 2.562 1100 L HA 0.684 5.024 4.340 -0.000 0.000 0.266 1100 L C -0.070 176.673 176.870 -0.212 0.000 0.949 1100 L CA -0.483 54.124 54.840 -0.388 0.000 0.879 1100 L CB 2.171 43.681 42.059 -0.914 0.000 1.278 1100 L HN 0.834 nan 8.230 nan 0.000 0.404 1101 T N 1.808 116.276 114.554 -0.144 0.000 2.945 1101 T HA 0.915 5.265 4.350 -0.000 0.000 0.286 1101 T C -0.302 174.335 174.700 -0.104 0.000 1.025 1101 T CA -0.284 61.761 62.100 -0.093 0.000 1.039 1101 T CB 1.961 70.793 68.868 -0.061 0.000 1.068 1101 T HN 0.910 nan 8.240 nan 0.000 0.497 1102 A N 2.472 125.239 122.820 -0.088 0.000 2.375 1102 A HA 0.689 5.009 4.320 -0.000 0.000 0.291 1102 A C -0.812 176.719 177.584 -0.088 0.000 1.160 1102 A CA -0.965 51.009 52.037 -0.105 0.000 0.747 1102 A CB 0.601 19.527 19.000 -0.122 0.000 1.170 1102 A HN 0.744 nan 8.150 nan 0.000 0.458 1103 N N 0.991 119.639 118.700 -0.087 0.000 2.400 1103 N HA 0.590 5.330 4.740 -0.000 0.000 0.288 1103 N C -0.974 174.484 175.510 -0.086 0.000 1.024 1103 N CA -0.219 52.788 53.050 -0.072 0.000 0.894 1103 N CB 1.872 40.327 38.487 -0.053 0.000 1.173 1103 N HN 0.428 nan 8.380 nan 0.000 0.487 1104 S N 1.158 116.808 115.700 -0.084 0.000 2.774 1104 S HA 0.310 4.780 4.470 -0.000 0.000 0.297 1104 S C -1.717 172.824 174.600 -0.098 0.000 1.143 1104 S CA -0.743 57.402 58.200 -0.093 0.000 1.090 1104 S CB 0.209 63.347 63.200 -0.103 0.000 1.019 1104 S HN 0.271 nan 8.310 nan 0.000 0.482 1105 D N 2.781 123.116 120.400 -0.109 0.000 2.349 1105 D HA 0.333 4.973 4.640 -0.000 0.000 0.232 1105 D C -0.270 175.844 176.300 -0.310 0.000 1.071 1105 D CA 0.134 54.011 54.000 -0.204 0.000 0.832 1105 D CB 1.832 42.543 40.800 -0.148 0.000 1.086 1105 D HN 0.453 nan 8.370 nan 0.000 0.504 1106 T N 2.634 116.979 114.554 -0.349 0.000 2.771 1106 T HA 0.337 4.687 4.350 -0.000 0.000 0.281 1106 T C -0.655 173.797 174.700 -0.413 0.000 0.982 1106 T CA -0.532 61.400 62.100 -0.280 0.000 0.978 1106 T CB 0.428 69.221 68.868 -0.126 0.000 0.930 1106 T HN 0.257 nan 8.240 nan 0.000 0.447 1107 H N 3.766 122.830 119.070 -0.010 0.000 2.622 1107 H HA 0.421 4.977 4.556 -0.000 0.000 0.363 1107 H C -0.001 175.317 175.328 -0.015 0.000 1.151 1107 H CA -0.714 55.327 56.048 -0.012 0.000 1.184 1107 H CB 1.580 31.335 29.762 -0.010 0.000 1.643 1107 H HN 0.547 nan 8.280 nan 0.000 0.531 1108 L N 2.639 123.928 121.223 0.109 0.000 2.426 1108 L HA -0.064 4.276 4.340 -0.000 0.000 0.271 1108 L C 0.562 177.458 176.870 0.044 0.000 1.169 1108 L CA -0.364 54.504 54.840 0.047 0.000 0.836 1108 L CB 0.251 42.326 42.059 0.026 0.000 1.112 1108 L HN 0.610 nan 8.230 nan 0.000 0.465 1109 L N 1.691 122.925 121.223 0.018 0.000 4.291 1109 L HA -0.272 4.068 4.340 -0.000 0.000 0.413 1109 L C 0.895 177.778 176.870 0.022 0.000 1.162 1109 L CA 0.940 55.787 54.840 0.011 0.000 0.961 1109 L CB -1.524 40.538 42.059 0.005 0.000 2.095 1109 L HN 0.805 nan 8.230 nan 0.000 0.838 1110 Q N -1.600 118.224 119.800 0.041 0.000 2.170 1110 Q HA 0.657 4.997 4.340 -0.000 0.000 0.165 1110 Q C 1.036 177.068 176.000 0.054 0.000 0.599 1110 Q CA 0.985 56.821 55.803 0.055 0.000 0.844 1110 Q CB 0.996 29.793 28.738 0.099 0.000 1.139 1110 Q HN 0.465 nan 8.270 nan 0.000 0.388 1111 G N 1.147 109.981 108.800 0.058 0.000 2.331 1111 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.479 1111 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.479 1111 G C -1.539 173.383 174.900 0.036 0.000 1.262 1111 G CA -0.629 44.496 45.100 0.042 0.000 1.029 1111 G HN 0.091 nan 8.290 nan 0.000 0.487 1112 Q N 0.214 120.035 119.800 0.034 0.000 2.290 1112 Q HA 0.594 4.934 4.340 -0.000 0.000 0.259 1112 Q C 0.396 176.401 176.000 0.009 0.000 0.941 1112 Q CA -0.100 55.705 55.803 0.003 0.000 0.912 1112 Q CB 1.187 29.932 28.738 0.011 0.000 1.244 1112 Q HN 1.040 nan 8.270 nan 0.000 0.441 1113 S N 3.257 118.951 115.700 -0.010 0.000 2.651 1113 S HA 0.753 5.223 4.470 -0.000 0.000 0.291 1113 S C -0.892 173.674 174.600 -0.056 0.000 1.141 1113 S CA -0.845 57.349 58.200 -0.011 0.000 1.027 1113 S CB 1.603 64.815 63.200 0.021 0.000 1.043 1113 S HN 0.527 nan 8.310 nan 0.000 0.530 1114 L N 1.149 122.326 121.223 -0.077 0.000 2.436 1114 L HA 0.706 5.046 4.340 -0.000 0.000 0.268 1114 L C -1.132 175.667 176.870 -0.119 0.000 0.974 1114 L CA 0.088 54.846 54.840 -0.136 0.000 0.826 1114 L CB 2.229 44.143 42.059 -0.242 0.000 1.291 1114 L HN 0.903 nan 8.230 nan 0.000 0.406 1115 T N 6.167 120.653 114.554 -0.114 0.000 2.906 1115 T HA 0.524 4.874 4.350 -0.000 0.000 0.302 1115 T C -0.638 173.998 174.700 -0.107 0.000 1.002 1115 T CA -0.273 61.772 62.100 -0.091 0.000 0.988 1115 T CB 0.656 69.489 68.868 -0.057 0.000 0.972 1115 T HN 0.438 nan 8.240 nan 0.000 0.447 1116 L N 3.438 124.591 121.223 -0.115 0.000 2.264 1116 L HA 0.520 4.860 4.340 -0.000 0.000 0.289 1116 L C 0.343 177.153 176.870 -0.100 0.000 1.044 1116 L CA -0.562 54.205 54.840 -0.123 0.000 0.807 1116 L CB 0.990 42.967 42.059 -0.136 0.000 1.192 1116 L HN 0.524 nan 8.230 nan 0.000 0.425 1117 T N 4.074 118.566 114.554 -0.103 0.000 2.807 1117 T HA 0.447 4.796 4.350 -0.000 0.000 0.279 1117 T C -0.520 174.117 174.700 -0.104 0.000 0.993 1117 T CA -0.432 61.618 62.100 -0.082 0.000 0.970 1117 T CB 1.921 70.754 68.868 -0.057 0.000 0.950 1117 T HN 0.205 nan 8.240 nan 0.000 0.441 1118 L N 3.251 124.425 121.223 -0.082 0.000 2.264 1118 L HA 0.420 4.760 4.340 -0.000 0.000 0.289 1118 L C 0.261 177.134 176.870 0.005 0.000 1.044 1118 L CA -0.288 54.507 54.840 -0.074 0.000 0.807 1118 L CB 0.893 42.912 42.059 -0.067 0.000 1.192 1118 L HN 0.644 nan 8.230 nan 0.000 0.425 1119 E N 3.423 123.639 120.200 0.027 0.000 2.001 1119 E HA 0.310 4.660 4.350 -0.000 0.000 0.279 1119 E C -0.866 175.819 176.600 0.143 0.000 1.045 1119 E CA -0.328 56.109 56.400 0.061 0.000 0.833 1119 E CB 0.493 30.215 29.700 0.035 0.000 1.077 1119 E HN 0.721 nan 8.360 nan 0.000 0.397 1120 S N 4.157 119.954 115.700 0.161 0.000 2.608 1120 S HA 0.592 5.062 4.470 -0.000 0.000 0.291 1120 S C -2.300 172.320 174.600 0.032 0.000 1.146 1120 S CA -1.586 56.746 58.200 0.220 0.000 1.043 1120 S CB 1.431 64.851 63.200 0.366 0.000 1.037 1120 S HN 0.353 nan 8.310 nan 0.000 0.520 1121 P HA 0.278 nan 4.420 nan 0.000 0.269 1121 P C -2.772 174.504 177.300 -0.040 0.000 1.209 1121 P CA -1.297 61.736 63.100 -0.113 0.000 0.776 1121 P CB -1.021 30.541 31.700 -0.229 0.000 0.876 1122 P HA 0.082 nan 4.420 nan 0.000 0.260 1122 P C 0.586 177.882 177.300 -0.006 0.000 1.185 1122 P CA 1.330 64.425 63.100 -0.009 0.000 0.763 1122 P CB -0.322 31.370 31.700 -0.013 0.000 0.776 1123 G N 2.227 111.034 108.800 0.011 0.000 2.587 1123 G HA2 0.101 4.061 3.960 -0.000 0.000 0.274 1123 G HA3 0.101 4.061 3.960 -0.000 0.000 0.274 1123 G C -0.243 174.675 174.900 0.029 0.000 1.046 1123 G CA -0.032 45.078 45.100 0.017 0.000 1.308 1123 G HN 0.871 nan 8.290 nan 0.000 0.529 1124 S N -1.412 114.323 115.700 0.058 0.000 2.558 1124 S HA 0.751 5.221 4.470 -0.000 0.000 0.277 1124 S C -0.566 174.104 174.600 0.116 0.000 1.143 1124 S CA 0.094 58.354 58.200 0.100 0.000 0.865 1124 S CB 1.903 65.187 63.200 0.141 0.000 1.102 1124 S HN 1.711 nan 8.310 nan 0.000 0.454 1125 S N 2.433 118.202 115.700 0.114 0.000 2.328 1125 S HA 0.634 5.104 4.470 -0.000 0.000 0.204 1125 S C -2.733 171.913 174.600 0.077 0.000 1.475 1125 S CA -1.141 57.109 58.200 0.083 0.000 1.148 1125 S CB -0.328 62.905 63.200 0.054 0.000 1.077 1125 S HN 0.592 nan 8.310 nan 0.000 0.479 1126 P HA 0.401 nan 4.420 nan 0.000 0.284 1126 P C -1.130 176.142 177.300 -0.047 0.000 1.258 1126 P CA -0.593 62.486 63.100 -0.035 0.000 0.824 1126 P CB 1.367 33.005 31.700 -0.103 0.000 1.038 1127 S N 1.349 117.003 115.700 -0.077 0.000 2.733 1127 S HA 0.431 4.901 4.470 -0.000 0.000 0.307 1127 S C -0.723 173.842 174.600 -0.059 0.000 1.127 1127 S CA -0.623 57.548 58.200 -0.048 0.000 1.097 1127 S CB -0.029 63.157 63.200 -0.025 0.000 1.003 1127 S HN 0.129 nan 8.310 nan 0.000 0.477 1128 V N 4.806 124.691 119.914 -0.048 0.000 2.546 1128 V HA 0.550 4.670 4.120 -0.000 0.000 0.284 1128 V C 0.062 176.154 176.094 -0.004 0.000 1.050 1128 V CA -0.549 61.729 62.300 -0.037 0.000 0.981 1128 V CB 1.281 33.076 31.823 -0.047 0.000 0.990 1128 V HN 0.845 nan 8.190 nan 0.000 0.474 1129 Q N 3.531 123.341 119.800 0.016 0.000 2.533 1129 Q HA 0.408 4.748 4.340 -0.000 0.000 0.251 1129 Q C -1.185 174.853 176.000 0.063 0.000 0.966 1129 Q CA -0.113 55.710 55.803 0.032 0.000 0.714 1129 Q CB 1.123 29.873 28.738 0.020 0.000 1.284 1129 Q HN 0.842 nan 8.270 nan 0.000 0.478 1130 c N 3.124 121.780 118.600 0.093 0.000 2.452 1130 c HA 0.594 5.164 4.570 -0.000 0.000 0.379 1130 c C 0.009 174.191 174.090 0.154 0.000 1.275 1130 c CA -0.525 55.905 56.329 0.168 0.000 2.056 1130 c CB 0.331 42.983 42.510 0.237 0.000 2.506 1130 c HN 0.796 nan 8.230 nan 0.000 0.560 1131 R N 2.520 123.094 120.500 0.124 0.000 2.288 1131 R HA 0.356 4.696 4.340 -0.000 0.000 0.326 1131 R C 0.074 176.182 176.300 -0.320 0.000 0.959 1131 R CA 0.090 56.161 56.100 -0.048 0.000 0.834 1131 R CB 1.037 31.307 30.300 -0.049 0.000 1.157 1131 R HN 0.833 nan 8.270 nan 0.000 0.470 1132 S N 4.732 120.068 115.700 -0.607 0.000 2.563 1132 S HA 0.085 4.555 4.470 -0.000 0.000 0.284 1132 S C -1.510 172.597 174.600 -0.823 0.000 1.331 1132 S CA -1.099 56.327 58.200 -1.289 0.000 1.047 1132 S CB 0.909 63.613 63.200 -0.826 0.000 0.859 1132 S HN 0.557 nan 8.310 nan 0.000 0.514 1133 P HA -0.159 nan 4.420 nan 0.000 0.217 1133 P C 0.951 178.081 177.300 -0.284 0.000 1.151 1133 P CA 1.436 64.268 63.100 -0.446 0.000 0.849 1133 P CB -0.053 31.444 31.700 -0.337 0.000 0.787 1134 R N -1.833 118.498 120.500 -0.282 0.000 2.310 1134 R HA 0.325 4.665 4.340 -0.000 0.000 0.202 1134 R C 1.076 177.281 176.300 -0.159 0.000 0.933 1134 R CA 0.863 56.855 56.100 -0.180 0.000 1.054 1134 R CB -0.658 29.553 30.300 -0.148 0.000 0.985 1134 R HN 0.139 nan 8.270 nan 0.000 0.489 1135 G N 1.659 110.341 108.800 -0.196 0.000 2.154 1135 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.186 1135 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.186 1135 G C -0.171 174.650 174.900 -0.133 0.000 1.000 1135 G CA -0.074 44.940 45.100 -0.144 0.000 0.664 1135 G HN 0.332 nan 8.290 nan 0.000 0.513 1136 K N 1.337 121.632 120.400 -0.175 0.000 2.150 1136 K HA 0.294 4.614 4.320 -0.000 0.000 0.261 1136 K C 0.135 176.676 176.600 -0.099 0.000 1.127 1136 K CA -0.621 55.592 56.287 -0.123 0.000 0.989 1136 K CB -0.232 32.197 32.500 -0.118 0.000 1.475 1136 K HN 0.158 nan 8.250 nan 0.000 0.391 1137 N N 3.261 121.927 118.700 -0.056 0.000 2.492 1137 N HA 0.128 4.868 4.740 -0.000 0.000 0.260 1137 N C -0.187 175.334 175.510 0.019 0.000 1.215 1137 N CA -0.033 53.007 53.050 -0.016 0.000 0.923 1137 N CB 0.645 39.124 38.487 -0.013 0.000 1.092 1137 N HN 0.616 nan 8.380 nan 0.000 0.448 1138 I N -1.341 119.262 120.570 0.054 0.000 2.582 1138 I HA 0.451 4.621 4.170 -0.000 0.000 0.292 1138 I C -0.255 175.892 176.117 0.051 0.000 1.066 1138 I CA -1.064 60.274 61.300 0.064 0.000 1.053 1138 I CB 2.092 40.156 38.000 0.107 0.000 1.241 1138 I HN 0.176 nan 8.210 nan 0.000 0.421 1139 Q N 3.663 123.483 119.800 0.034 0.000 2.317 1139 Q HA 0.834 5.174 4.340 -0.000 0.000 0.229 1139 Q C -0.313 175.699 176.000 0.021 0.000 0.984 1139 Q CA 0.283 56.099 55.803 0.023 0.000 0.911 1139 Q CB 1.664 30.411 28.738 0.015 0.000 1.217 1139 Q HN 1.088 nan 8.270 nan 0.000 0.501 1140 G N -0.844 107.962 108.800 0.010 0.000 2.519 1140 G HA2 0.486 4.446 3.960 -0.000 0.000 0.292 1140 G HA3 0.486 4.446 3.960 -0.000 0.000 0.292 1140 G C -0.627 174.270 174.900 -0.005 0.000 1.507 1140 G CA -0.241 44.861 45.100 0.003 0.000 0.806 1140 G HN 0.758 nan 8.290 nan 0.000 0.523 1141 G N 0.038 108.835 108.800 -0.005 0.000 2.992 1141 G HA2 0.360 4.320 3.960 -0.000 0.000 0.195 1141 G HA3 0.360 4.320 3.960 -0.000 0.000 0.195 1141 G C 1.351 176.245 174.900 -0.011 0.000 2.032 1141 G CA 0.891 45.987 45.100 -0.005 0.000 0.831 1141 G HN 0.764 nan 8.290 nan 0.000 0.647 1142 K N 0.032 120.429 120.400 -0.005 0.000 2.031 1142 K HA 0.056 4.376 4.320 -0.000 0.000 0.205 1142 K C 1.122 177.709 176.600 -0.022 0.000 1.049 1142 K CA 1.553 57.837 56.287 -0.006 0.000 0.939 1142 K CB -0.493 32.008 32.500 0.002 0.000 0.717 1142 K HN 0.534 nan 8.250 nan 0.000 0.438 1143 T N -1.398 113.143 114.554 -0.022 0.000 2.893 1143 T HA 0.631 4.981 4.350 -0.000 0.000 0.291 1143 T C -0.880 173.804 174.700 -0.027 0.000 1.028 1143 T CA -1.038 61.042 62.100 -0.032 0.000 0.995 1143 T CB 1.458 70.309 68.868 -0.028 0.000 1.051 1143 T HN -0.087 nan 8.240 nan 0.000 0.470 1144 L N 2.413 123.614 121.223 -0.036 0.000 2.325 1144 L HA 0.656 4.996 4.340 -0.000 0.000 0.281 1144 L C 0.197 177.046 176.870 -0.035 0.000 1.004 1144 L CA -0.366 54.460 54.840 -0.023 0.000 0.823 1144 L CB 2.035 44.087 42.059 -0.012 0.000 1.236 1144 L HN 0.779 nan 8.230 nan 0.000 0.415 1145 S N 1.562 117.251 115.700 -0.019 0.000 2.578 1145 S HA 0.839 5.309 4.470 -0.000 0.000 0.301 1145 S C -0.649 173.946 174.600 -0.009 0.000 1.091 1145 S CA -0.663 57.523 58.200 -0.024 0.000 1.032 1145 S CB 2.207 65.400 63.200 -0.013 0.000 1.064 1145 S HN 0.253 nan 8.310 nan 0.000 0.508 1146 V N 2.430 122.331 119.914 -0.021 0.000 2.462 1146 V HA 0.247 4.367 4.120 -0.000 0.000 0.288 1146 V C 0.761 176.861 176.094 0.011 0.000 1.020 1146 V CA -0.478 61.826 62.300 0.008 0.000 0.857 1146 V CB 1.324 33.149 31.823 0.002 0.000 1.013 1146 V HN 0.933 nan 8.190 nan 0.000 0.431 1147 S N 3.107 118.823 115.700 0.027 0.000 2.351 1147 S HA -0.112 4.358 4.470 -0.000 0.000 0.220 1147 S C 0.604 175.229 174.600 0.041 0.000 1.035 1147 S CA 1.489 59.708 58.200 0.031 0.000 1.031 1147 S CB -0.044 63.175 63.200 0.033 0.000 0.928 1147 S HN 0.826 nan 8.310 nan 0.000 0.433 1148 Q N 0.382 120.214 119.800 0.052 0.000 2.290 1148 Q HA 0.444 4.784 4.340 -0.000 0.000 0.269 1148 Q C -1.553 174.498 176.000 0.085 0.000 1.016 1148 Q CA -0.539 55.304 55.803 0.066 0.000 0.754 1148 Q CB 1.741 30.522 28.738 0.070 0.000 1.247 1148 Q HN 0.116 nan 8.270 nan 0.000 0.451 1149 L N 1.617 122.894 121.223 0.090 0.000 2.474 1149 L HA 0.171 4.511 4.340 -0.000 0.000 0.259 1149 L C 0.526 177.480 176.870 0.141 0.000 1.232 1149 L CA 0.817 55.730 54.840 0.121 0.000 0.821 1149 L CB 0.282 42.405 42.059 0.106 0.000 1.108 1149 L HN 0.574 nan 8.230 nan 0.000 0.495 1150 E N -0.315 119.958 120.200 0.121 0.000 2.378 1150 E HA 0.206 4.556 4.350 -0.000 0.000 0.265 1150 E C 0.334 176.893 176.600 -0.069 0.000 0.932 1150 E CA -0.927 55.502 56.400 0.047 0.000 0.795 1150 E CB 1.482 31.188 29.700 0.011 0.000 1.296 1150 E HN 0.339 nan 8.360 nan 0.000 0.438 1151 L N 1.218 122.216 121.223 -0.374 0.000 2.131 1151 L HA -0.197 4.143 4.340 -0.000 0.000 0.210 1151 L C 1.863 178.609 176.870 -0.206 0.000 1.092 1151 L CA 2.021 56.568 54.840 -0.488 0.000 0.759 1151 L CB -0.205 41.287 42.059 -0.945 0.000 0.903 1151 L HN 0.475 nan 8.230 nan 0.000 0.435 1152 Q N -0.595 119.114 119.800 -0.152 0.000 2.245 1152 Q HA -0.102 4.238 4.340 -0.000 0.000 0.201 1152 Q C 1.590 177.562 176.000 -0.045 0.000 0.955 1152 Q CA 1.106 56.852 55.803 -0.095 0.000 0.870 1152 Q CB -0.212 28.469 28.738 -0.096 0.000 0.945 1152 Q HN 0.472 nan 8.270 nan 0.000 0.461 1153 D N -0.461 119.957 120.400 0.030 0.000 2.378 1153 D HA -0.037 4.603 4.640 -0.000 0.000 0.222 1153 D C -0.067 176.416 176.300 0.306 0.000 0.980 1153 D CA 0.356 54.464 54.000 0.180 0.000 0.907 1153 D CB -0.104 40.943 40.800 0.412 0.000 0.899 1153 D HN -0.012 nan 8.370 nan 0.000 0.527 1154 S N -0.390 115.401 115.700 0.152 0.000 2.455 1154 S HA 0.478 4.948 4.470 -0.000 0.000 0.278 1154 S C 0.502 175.176 174.600 0.123 0.000 1.216 1154 S CA 0.297 58.590 58.200 0.154 0.000 1.055 1154 S CB 0.294 63.538 63.200 0.074 0.000 0.939 1154 S HN 0.391 nan 8.310 nan 0.000 0.494 1155 G N 3.373 112.286 108.800 0.188 0.000 2.534 1155 G HA2 0.146 4.106 3.960 -0.000 0.000 0.142 1155 G HA3 0.146 4.106 3.960 -0.000 0.000 0.142 1155 G C -1.124 173.898 174.900 0.203 0.000 1.178 1155 G CA -0.410 44.764 45.100 0.124 0.000 1.037 1155 G HN 0.621 nan 8.290 nan 0.000 0.474 1156 T N 1.417 116.044 114.554 0.121 0.000 2.821 1156 T HA 0.506 4.856 4.350 -0.000 0.000 0.307 1156 T C -1.166 173.621 174.700 0.146 0.000 1.034 1156 T CA -0.011 62.184 62.100 0.159 0.000 0.953 1156 T CB 0.577 69.491 68.868 0.077 0.000 0.968 1156 T HN 0.385 nan 8.240 nan 0.000 0.462 1157 W N 3.060 124.368 121.300 0.014 0.000 2.316 1157 W HA 0.434 5.094 4.660 0.000 0.000 0.311 1157 W C 0.767 177.305 176.519 0.031 0.000 1.217 1157 W CA -0.814 56.541 57.345 0.017 0.000 1.199 1157 W CB 0.484 29.952 29.460 0.014 0.000 1.202 1157 W HN 0.512 nan 8.180 nan 0.000 0.528 1158 T N 0.135 114.808 114.554 0.197 0.000 2.756 1158 T HA 0.511 4.861 4.350 -0.000 0.000 0.290 1158 T C -0.686 174.116 174.700 0.170 0.000 0.985 1158 T CA -0.752 61.442 62.100 0.156 0.000 0.955 1158 T CB 0.295 69.210 68.868 0.078 0.000 0.930 1158 T HN 0.370 nan 8.240 nan 0.000 0.451 1159 c N 4.382 123.105 118.600 0.204 0.000 2.251 1159 c HA 0.611 5.181 4.570 -0.000 0.000 0.323 1159 c C 0.722 174.937 174.090 0.208 0.000 1.241 1159 c CA -0.582 55.856 56.329 0.182 0.000 1.601 1159 c CB -0.269 42.327 42.510 0.144 0.000 2.251 1159 c HN 0.969 nan 8.230 nan 0.000 0.488 1160 T N 3.360 117.988 114.554 0.124 0.000 2.756 1160 T HA 0.372 4.722 4.350 -0.000 0.000 0.290 1160 T C 0.033 174.762 174.700 0.048 0.000 0.985 1160 T CA -0.313 61.841 62.100 0.090 0.000 0.955 1160 T CB 1.002 69.895 68.868 0.040 0.000 0.930 1160 T HN 0.396 nan 8.240 nan 0.000 0.451 1161 V N 4.862 124.800 119.914 0.040 0.000 2.498 1161 V HA 0.365 4.485 4.120 -0.000 0.000 0.279 1161 V C 0.100 176.114 176.094 -0.134 0.000 1.048 1161 V CA -0.705 61.533 62.300 -0.104 0.000 0.967 1161 V CB 1.314 32.992 31.823 -0.242 0.000 0.988 1161 V HN 0.736 nan 8.190 nan 0.000 0.473 1162 L N 4.978 126.120 121.223 -0.135 0.000 2.298 1162 L HA 0.670 5.010 4.340 -0.000 0.000 0.284 1162 L C -0.600 176.230 176.870 -0.067 0.000 1.013 1162 L CA -0.258 54.538 54.840 -0.073 0.000 0.824 1162 L CB 1.475 43.513 42.059 -0.036 0.000 1.221 1162 L HN 0.794 nan 8.230 nan 0.000 0.418 1163 Q N 4.181 123.975 119.800 -0.009 0.000 2.284 1163 Q HA 0.336 4.676 4.340 -0.000 0.000 0.269 1163 Q C -0.699 175.354 176.000 0.088 0.000 1.026 1163 Q CA -0.468 55.377 55.803 0.071 0.000 0.831 1163 Q CB 1.492 30.352 28.738 0.203 0.000 1.322 1163 Q HN 0.573 nan 8.270 nan 0.000 0.419 1164 N N 4.256 123.003 118.700 0.078 0.000 2.705 1164 N HA -0.228 4.512 4.740 -0.000 0.000 0.255 1164 N C -0.625 174.915 175.510 0.051 0.000 1.008 1164 N CA 1.479 54.567 53.050 0.065 0.000 0.742 1164 N CB -0.435 38.097 38.487 0.076 0.000 0.906 1164 N HN 0.791 nan 8.380 nan 0.000 0.541 1165 Q N -4.166 115.657 119.800 0.038 0.000 2.411 1165 Q HA -0.216 4.124 4.340 -0.000 0.000 0.149 1165 Q C 0.245 176.260 176.000 0.026 0.000 0.722 1165 Q CA 1.808 57.628 55.803 0.028 0.000 1.279 1165 Q CB -0.781 27.973 28.738 0.027 0.000 1.189 1165 Q HN 0.643 nan 8.270 nan 0.000 1.014 1166 K N 1.212 121.633 120.400 0.035 0.000 2.316 1166 K HA 0.591 4.911 4.320 -0.000 0.000 0.234 1166 K C -0.073 176.543 176.600 0.027 0.000 1.054 1166 K CA -0.362 55.943 56.287 0.030 0.000 0.879 1166 K CB 1.456 33.978 32.500 0.036 0.000 1.252 1166 K HN 0.168 nan 8.250 nan 0.000 0.471 1167 K N -0.992 119.417 120.400 0.017 0.000 2.482 1167 K HA 0.580 4.900 4.320 -0.000 0.000 0.257 1167 K C -1.362 175.234 176.600 -0.005 0.000 0.969 1167 K CA -0.935 55.352 56.287 -0.000 0.000 0.842 1167 K CB 1.969 34.464 32.500 -0.008 0.000 1.359 1167 K HN 0.203 nan 8.250 nan 0.000 0.441 1168 V N 0.476 120.375 119.914 -0.026 0.000 2.656 1168 V HA 0.389 4.509 4.120 -0.000 0.000 0.307 1168 V C -1.472 174.543 176.094 -0.132 0.000 1.051 1168 V CA -0.469 61.782 62.300 -0.082 0.000 0.893 1168 V CB 1.732 33.519 31.823 -0.059 0.000 0.999 1168 V HN 0.978 nan 8.190 nan 0.000 0.426 1169 E N 4.858 124.932 120.200 -0.209 0.000 2.158 1169 E HA 0.533 4.883 4.350 -0.000 0.000 0.271 1169 E C -1.710 174.731 176.600 -0.265 0.000 0.911 1169 E CA -0.545 55.777 56.400 -0.130 0.000 0.767 1169 E CB 1.290 30.954 29.700 -0.060 0.000 1.120 1169 E HN 0.605 nan 8.360 nan 0.000 0.405 1170 F N 2.849 122.814 119.950 0.025 0.000 2.450 1170 F HA 0.452 4.979 4.527 -0.000 0.000 0.332 1170 F C 0.426 176.254 175.800 0.047 0.000 1.093 1170 F CA -0.746 57.275 58.000 0.034 0.000 1.003 1170 F CB 1.611 40.629 39.000 0.031 0.000 1.151 1170 F HN 0.165 nan 8.300 nan 0.000 0.474 1171 K N 4.063 124.594 120.400 0.219 0.000 2.292 1171 K HA 0.682 5.002 4.320 -0.000 0.000 0.257 1171 K C -1.245 175.451 176.600 0.159 0.000 0.940 1171 K CA -0.567 55.818 56.287 0.164 0.000 0.811 1171 K CB 2.149 34.709 32.500 0.101 0.000 1.120 1171 K HN 0.539 nan 8.250 nan 0.000 0.428 1172 I N 1.840 122.508 120.570 0.164 0.000 2.468 1172 I HA 0.117 4.287 4.170 -0.000 0.000 0.285 1172 I C -0.831 175.368 176.117 0.136 0.000 1.039 1172 I CA -0.870 60.496 61.300 0.111 0.000 1.074 1172 I CB 1.945 39.970 38.000 0.041 0.000 1.228 1172 I HN 0.485 nan 8.210 nan 0.000 0.436 1173 D N 7.090 127.546 120.400 0.094 0.000 2.336 1173 D HA 0.291 4.931 4.640 -0.000 0.000 0.249 1173 D C -0.460 175.879 176.300 0.066 0.000 1.213 1173 D CA -0.036 54.027 54.000 0.104 0.000 0.870 1173 D CB 0.798 41.641 40.800 0.071 0.000 1.076 1173 D HN 0.176 nan 8.370 nan 0.000 0.483 1174 I N 4.853 125.491 120.570 0.114 0.000 2.315 1174 I HA 0.186 4.356 4.170 -0.000 0.000 0.291 1174 I C -0.161 176.000 176.117 0.073 0.000 1.006 1174 I CA -0.746 60.569 61.300 0.025 0.000 1.265 1174 I CB 1.332 39.293 38.000 -0.065 0.000 1.387 1174 I HN 0.154 nan 8.210 nan 0.000 0.475 1175 V N 7.497 127.428 119.914 0.028 0.000 2.370 1175 V HA 0.236 4.356 4.120 -0.000 0.000 0.279 1175 V C 0.126 176.245 176.094 0.041 0.000 1.029 1175 V CA -0.734 61.591 62.300 0.041 0.000 0.870 1175 V CB 2.244 34.082 31.823 0.025 0.000 0.984 1175 V HN 0.493 nan 8.190 nan 0.000 0.451 1176 V N 7.328 127.285 119.914 0.072 0.000 2.385 1176 V HA 0.266 4.386 4.120 -0.000 0.000 0.269 1176 V C 0.626 176.785 176.094 0.108 0.000 1.043 1176 V CA 0.014 62.371 62.300 0.095 0.000 0.906 1176 V CB 1.236 33.136 31.823 0.128 0.000 0.995 1176 V HN 0.768 nan 8.190 nan 0.000 0.467 1177 L N 6.592 127.861 121.223 0.076 0.000 2.249 1177 L HA 0.551 4.891 4.340 -0.000 0.000 0.207 1177 L C 0.956 177.859 176.870 0.055 0.000 1.090 1177 L CA 1.230 56.101 54.840 0.051 0.000 0.802 1177 L CB -0.619 41.444 42.059 0.006 0.000 0.947 1177 L HN 0.824 nan 8.230 nan 0.000 0.453 1178 A N -0.574 122.294 122.820 0.080 0.000 2.513 1178 A HA 0.619 4.939 4.320 -0.000 0.000 0.296 1178 A C -1.445 176.208 177.584 0.115 0.000 1.052 1178 A CA -0.469 51.574 52.037 0.009 0.000 0.714 1178 A CB 0.730 19.705 19.000 -0.042 0.000 1.279 1178 A HN 0.059 nan 8.150 nan 0.000 0.397 1179 F N -0.231 119.729 119.950 0.016 0.000 2.576 1179 F HA 0.722 5.249 4.527 -0.000 0.000 0.313 1179 F C -0.170 175.642 175.800 0.020 0.000 1.078 1179 F CA -0.879 57.134 58.000 0.022 0.000 0.921 1179 F CB 1.334 40.350 39.000 0.027 0.000 1.232 1179 F HN 0.557 nan 8.300 nan 0.000 0.459 1180 Q N 2.506 122.395 119.800 0.149 0.000 2.354 1180 Q HA 0.336 4.676 4.340 -0.000 0.000 0.244 1180 Q C -0.889 175.193 176.000 0.136 0.000 0.969 1180 Q CA -0.438 55.404 55.803 0.066 0.000 0.885 1180 Q CB 1.799 30.577 28.738 0.066 0.000 1.241 1180 Q HN 0.781 nan 8.270 nan 0.000 0.461 1181 K N 0.214 120.650 120.400 0.060 0.000 2.550 1181 K HA 0.444 4.764 4.320 -0.000 0.000 0.252 1181 K C -1.608 175.018 176.600 0.044 0.000 0.943 1181 K CA -0.498 55.842 56.287 0.088 0.000 0.806 1181 K CB 1.601 34.154 32.500 0.089 0.000 1.289 1181 K HN 0.680 nan 8.250 nan 0.000 0.435 1182 A N 2.711 125.561 122.820 0.049 0.000 2.524 1182 A HA 0.262 4.582 4.320 -0.000 0.000 0.250 1182 A C 0.271 177.870 177.584 0.024 0.000 1.078 1182 A CA 0.199 52.255 52.037 0.031 0.000 0.761 1182 A CB -0.122 18.897 19.000 0.031 0.000 1.012 1182 A HN 0.800 nan 8.150 nan 0.000 0.500 1183 S N 0.000 115.708 115.700 0.014 0.000 2.498 1183 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 1183 S CA 0.000 58.205 58.200 0.008 0.000 1.107 1183 S CB 0.000 63.200 63.200 0.001 0.000 0.593 1183 S HN 0.000 nan 8.310 nan 0.000 0.517