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_D DATA FIRST_RESID 1001 DATA SEQUENCE KKVVLGKKGD TVELTcTASQ KKSIQFHWKN SNQIKILGNQ GSFLTKGPSK DATA SEQUENCE LNDRADSRRS LWDQGNFPLI IKNLKIEDSD TYIcEVEDQK EEVQLLVFGL DATA SEQUENCE TANSDTHLLQ GQSLTLTLES PPGSSPSVQc RSPRGKNIQG GKTLSVSQLE DATA SEQUENCE LQDSGTWTcT VLQNQKKVEF KIDIVVLAFQ KAS 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 1001 K HA 0.000 nan 4.320 nan 0.000 0.191 1001 K C 0.000 176.633 176.600 0.055 0.000 0.988 1001 K CA 0.000 56.315 56.287 0.047 0.000 0.838 1001 K CB 0.000 32.530 32.500 0.050 0.000 1.064 1002 K N 2.936 123.374 120.400 0.064 0.000 2.401 1002 K HA 0.209 4.529 4.320 0.000 0.000 0.278 1002 K C -0.979 175.669 176.600 0.080 0.000 1.018 1002 K CA -0.179 56.150 56.287 0.069 0.000 0.981 1002 K CB 0.757 33.304 32.500 0.078 0.000 0.933 1002 K HN 0.307 nan 8.250 nan 0.000 0.477 1003 V N 5.004 124.962 119.914 0.073 0.000 2.483 1003 V HA 0.277 4.397 4.120 0.000 0.000 0.297 1003 V C -0.694 175.447 176.094 0.078 0.000 1.027 1003 V CA -0.979 61.370 62.300 0.081 0.000 0.855 1003 V CB 1.722 33.592 31.823 0.078 0.000 0.995 1003 V HN 0.498 nan 8.190 nan 0.000 0.424 1004 V N 6.473 126.437 119.914 0.082 0.000 2.409 1004 V HA 0.486 4.606 4.120 0.000 0.000 0.291 1004 V C -0.197 175.945 176.094 0.080 0.000 1.020 1004 V CA -0.458 61.882 62.300 0.067 0.000 0.848 1004 V CB 1.752 33.604 31.823 0.047 0.000 0.990 1004 V HN 0.657 nan 8.190 nan 0.000 0.430 1005 L N 4.612 125.890 121.223 0.091 0.000 2.289 1005 L HA 0.834 5.174 4.340 0.000 0.000 0.285 1005 L C 0.732 177.662 176.870 0.099 0.000 1.049 1005 L CA -0.048 54.877 54.840 0.143 0.000 0.804 1005 L CB 1.509 43.683 42.059 0.192 0.000 1.195 1005 L HN 0.754 nan 8.230 nan 0.000 0.428 1006 G N 2.175 111.040 108.800 0.108 0.000 2.630 1006 G HA2 0.635 4.595 3.960 0.000 0.000 0.296 1006 G HA3 0.635 4.595 3.960 0.000 0.000 0.296 1006 G C -1.379 173.579 174.900 0.097 0.000 1.285 1006 G CA -0.670 44.464 45.100 0.055 0.000 0.958 1006 G HN 0.466 nan 8.290 nan 0.000 0.479 1007 K N 0.606 121.031 120.400 0.041 0.000 2.182 1007 K HA 0.335 4.655 4.320 0.000 0.000 0.262 1007 K C -0.047 176.606 176.600 0.088 0.000 0.957 1007 K CA -0.770 55.564 56.287 0.079 0.000 0.842 1007 K CB 2.595 35.051 32.500 -0.073 0.000 1.099 1007 K HN 0.485 nan 8.250 nan 0.000 0.438 1008 K N 0.783 121.272 120.400 0.149 0.000 2.485 1008 K HA -0.031 4.289 4.320 0.000 0.000 0.277 1008 K C 0.748 177.396 176.600 0.079 0.000 0.990 1008 K CA 1.306 57.653 56.287 0.099 0.000 0.994 1008 K CB 0.146 32.714 32.500 0.113 0.000 0.906 1008 K HN 0.792 nan 8.250 nan 0.000 0.488 1009 G N 2.459 111.286 108.800 0.045 0.000 2.184 1009 G HA2 -0.282 3.678 3.960 0.000 0.000 0.264 1009 G HA3 -0.282 3.678 3.960 0.000 0.000 0.264 1009 G C 0.198 175.109 174.900 0.019 0.000 0.975 1009 G CA 0.621 45.740 45.100 0.033 0.000 0.642 1009 G HN 0.782 nan 8.290 nan 0.000 0.536 1010 D N -0.499 119.909 120.400 0.012 0.000 2.446 1010 D HA 0.700 5.340 4.640 0.000 0.000 0.288 1010 D C 0.302 176.589 176.300 -0.022 0.000 1.195 1010 D CA 0.562 54.558 54.000 -0.008 0.000 1.095 1010 D CB 0.811 41.600 40.800 -0.018 0.000 1.153 1010 D HN 0.040 nan 8.370 nan 0.000 0.568 1011 T N 0.033 114.567 114.554 -0.034 0.000 3.143 1011 T HA 0.394 4.744 4.350 0.000 0.000 0.312 1011 T C -1.377 173.288 174.700 -0.059 0.000 0.986 1011 T CA -0.478 61.593 62.100 -0.048 0.000 1.024 1011 T CB 1.203 70.044 68.868 -0.045 0.000 1.030 1011 T HN 0.145 nan 8.240 nan 0.000 0.448 1012 V N 3.417 123.284 119.914 -0.079 0.000 2.513 1012 V HA 0.663 4.783 4.120 0.000 0.000 0.299 1012 V C -0.474 175.545 176.094 -0.124 0.000 1.035 1012 V CA -0.660 61.586 62.300 -0.090 0.000 0.889 1012 V CB 1.604 33.372 31.823 -0.091 0.000 0.988 1012 V HN 0.924 nan 8.190 nan 0.000 0.440 1013 E N 6.592 126.728 120.200 -0.106 0.000 2.101 1013 E HA 0.393 4.743 4.350 0.000 0.000 0.260 1013 E C -1.215 175.314 176.600 -0.119 0.000 0.897 1013 E CA -0.616 55.711 56.400 -0.122 0.000 0.744 1013 E CB 1.047 30.700 29.700 -0.079 0.000 1.140 1013 E HN 0.765 nan 8.360 nan 0.000 0.419 1014 L N 4.438 125.538 121.223 -0.206 0.000 2.360 1014 L HA 0.231 4.571 4.340 0.000 0.000 0.276 1014 L C 0.727 177.589 176.870 -0.012 0.000 1.121 1014 L CA -0.374 54.378 54.840 -0.148 0.000 0.845 1014 L CB 0.786 42.650 42.059 -0.325 0.000 1.143 1014 L HN 0.569 nan 8.230 nan 0.000 0.452 1015 T N -0.660 113.967 114.554 0.121 0.000 2.874 1015 T HA 0.439 4.789 4.350 0.000 0.000 0.281 1015 T C -0.280 174.617 174.700 0.328 0.000 0.994 1015 T CA -0.763 61.440 62.100 0.172 0.000 1.015 1015 T CB 1.864 70.781 68.868 0.082 0.000 1.028 1015 T HN 0.680 nan 8.240 nan 0.000 0.523 1016 c N 3.022 121.760 118.600 0.231 0.000 2.928 1016 c HA 0.639 5.209 4.570 0.000 0.000 0.396 1016 c C -0.210 173.881 174.090 0.000 0.000 1.052 1016 c CA -0.182 56.244 56.329 0.162 0.000 1.251 1016 c CB -0.187 42.471 42.510 0.247 0.000 1.684 1016 c HN 1.306 nan 8.230 nan 0.000 0.501 1017 T N 2.990 117.529 114.554 -0.024 0.000 2.918 1017 T HA 0.891 5.241 4.350 0.000 0.000 0.286 1017 T C 0.103 174.775 174.700 -0.047 0.000 1.026 1017 T CA 0.003 62.049 62.100 -0.090 0.000 1.031 1017 T CB 1.897 70.728 68.868 -0.063 0.000 1.046 1017 T HN 1.508 nan 8.240 nan 0.000 0.479 1018 A N 1.408 124.187 122.820 -0.067 0.000 2.352 1018 A HA 0.775 5.095 4.320 0.000 0.000 0.299 1018 A C 1.523 179.103 177.584 -0.007 0.000 1.160 1018 A CA -0.150 51.892 52.037 0.009 0.000 0.933 1018 A CB 0.649 19.700 19.000 0.084 0.000 1.387 1018 A HN 1.184 nan 8.150 nan 0.000 0.487 1019 S N -0.230 115.477 115.700 0.011 0.000 2.329 1019 S HA -0.066 4.404 4.470 0.000 0.000 0.215 1019 S C 0.962 175.562 174.600 -0.000 0.000 1.031 1019 S CA 1.142 59.344 58.200 0.004 0.000 0.985 1019 S CB -0.615 62.591 63.200 0.009 0.000 0.917 1019 S HN 0.932 nan 8.310 nan 0.000 0.441 1020 Q N 1.802 121.608 119.800 0.010 0.000 2.227 1020 Q HA 0.367 4.707 4.340 0.000 0.000 0.245 1020 Q C -1.277 174.725 176.000 0.003 0.000 0.926 1020 Q CA -0.546 55.261 55.803 0.007 0.000 0.895 1020 Q CB 0.807 29.554 28.738 0.016 0.000 1.230 1020 Q HN 0.327 nan 8.270 nan 0.000 0.450 1021 K N 2.503 122.901 120.400 -0.004 0.000 2.307 1021 K HA 0.181 4.501 4.320 0.000 0.000 0.240 1021 K C -0.387 176.220 176.600 0.012 0.000 1.214 1021 K CA -0.046 56.232 56.287 -0.015 0.000 1.149 1021 K CB -0.078 32.409 32.500 -0.022 0.000 1.668 1021 K HN 0.624 nan 8.250 nan 0.000 0.314 1022 K N -1.709 118.716 120.400 0.042 0.000 2.548 1022 K HA 0.273 4.593 4.320 0.000 0.000 0.282 1022 K C -0.943 175.759 176.600 0.170 0.000 1.006 1022 K CA -0.894 55.443 56.287 0.083 0.000 0.892 1022 K CB 1.415 33.956 32.500 0.068 0.000 1.499 1022 K HN -0.031 nan 8.250 nan 0.000 0.433 1023 S N 1.541 117.360 115.700 0.199 0.000 2.455 1023 S HA 0.372 4.842 4.470 0.000 0.000 0.278 1023 S C 0.287 174.993 174.600 0.177 0.000 1.216 1023 S CA -0.742 57.632 58.200 0.291 0.000 1.055 1023 S CB -0.792 62.567 63.200 0.265 0.000 0.939 1023 S HN 0.544 nan 8.310 nan 0.000 0.494 1024 I N 1.697 122.369 120.570 0.170 0.000 3.595 1024 I HA 0.614 4.784 4.170 0.000 0.000 0.289 1024 I C -0.615 175.388 176.117 -0.189 0.000 1.145 1024 I CA -1.438 59.867 61.300 0.009 0.000 1.071 1024 I CB 0.840 38.880 38.000 0.066 0.000 1.364 1024 I HN 0.281 nan 8.210 nan 0.000 0.486 1025 Q N 1.522 121.227 119.800 -0.159 0.000 2.293 1025 Q HA 0.491 4.831 4.340 0.000 0.000 0.251 1025 Q C -1.054 174.807 176.000 -0.231 0.000 0.930 1025 Q CA -0.018 55.655 55.803 -0.218 0.000 0.893 1025 Q CB 1.609 30.261 28.738 -0.145 0.000 1.215 1025 Q HN 0.613 nan 8.270 nan 0.000 0.425 1026 F N -1.112 118.539 119.950 -0.499 0.000 2.713 1026 F HA 0.658 5.185 4.527 0.000 0.000 0.311 1026 F C -1.671 173.978 175.800 -0.251 0.000 1.141 1026 F CA -0.960 56.767 58.000 -0.455 0.000 0.939 1026 F CB 1.626 40.172 39.000 -0.756 0.000 1.325 1026 F HN 0.559 nan 8.300 nan 0.000 0.453 1027 H N 0.186 119.042 119.070 -0.358 0.000 3.123 1027 H HA 0.374 4.930 4.556 0.000 0.000 0.346 1027 H C -2.408 172.839 175.328 -0.134 0.000 1.138 1027 H CA -0.843 55.012 56.048 -0.322 0.000 1.273 1027 H CB 1.462 31.074 29.762 -0.250 0.000 1.926 1027 H HN 0.789 nan 8.280 nan 0.000 0.524 1028 W N 4.881 126.202 121.300 0.036 0.000 2.349 1028 W HA 0.489 5.149 4.660 0.000 0.000 0.309 1028 W C -0.386 176.259 176.519 0.210 0.000 1.083 1028 W CA -0.456 56.988 57.345 0.164 0.000 1.224 1028 W CB 1.097 30.650 29.460 0.155 0.000 1.256 1028 W HN 0.321 nan 8.180 nan 0.000 0.461 1029 K N 2.343 122.979 120.400 0.393 0.000 2.313 1029 K HA 0.437 4.757 4.320 0.000 0.000 0.235 1029 K C -0.011 176.738 176.600 0.248 0.000 1.035 1029 K CA -1.068 55.385 56.287 0.276 0.000 0.868 1029 K CB 1.339 33.927 32.500 0.146 0.000 1.232 1029 K HN 0.418 nan 8.250 nan 0.000 0.459 1030 N N -1.322 117.433 118.700 0.092 0.000 2.776 1030 N HA 0.067 4.807 4.740 0.000 0.000 0.319 1030 N C 0.677 176.136 175.510 -0.086 0.000 1.316 1030 N CA -0.479 52.508 53.050 -0.106 0.000 0.890 1030 N CB -0.164 38.196 38.487 -0.211 0.000 1.165 1030 N HN 0.472 nan 8.380 nan 0.000 0.596 1031 S N -1.321 114.291 115.700 -0.147 0.000 2.423 1031 S HA -0.059 4.411 4.470 0.000 0.000 0.231 1031 S C 0.676 175.247 174.600 -0.049 0.000 1.014 1031 S CA 0.701 58.851 58.200 -0.084 0.000 0.965 1031 S CB -0.570 62.574 63.200 -0.094 0.000 0.785 1031 S HN 0.559 nan 8.310 nan 0.000 0.495 1032 N N 1.497 120.168 118.700 -0.048 0.000 2.313 1032 N HA 0.147 4.887 4.740 0.000 0.000 0.207 1032 N C -0.344 175.158 175.510 -0.014 0.000 1.141 1032 N CA 0.130 53.164 53.050 -0.027 0.000 0.830 1032 N CB -0.037 38.435 38.487 -0.024 0.000 1.008 1032 N HN 0.310 nan 8.380 nan 0.000 0.481 1033 Q N -0.539 119.256 119.800 -0.009 0.000 2.475 1033 Q HA -0.199 4.141 4.340 0.000 0.000 0.280 1033 Q C -0.375 175.632 176.000 0.013 0.000 1.234 1033 Q CA 0.794 56.599 55.803 0.002 0.000 0.873 1033 Q CB -2.145 26.586 28.738 -0.011 0.000 1.256 1033 Q HN 0.526 nan 8.270 nan 0.000 0.475 1034 I N 0.926 121.514 120.570 0.029 0.000 2.365 1034 I HA 0.151 4.321 4.170 0.000 0.000 0.291 1034 I C 0.794 176.969 176.117 0.098 0.000 1.004 1034 I CA -0.449 60.879 61.300 0.046 0.000 1.311 1034 I CB 0.923 38.947 38.000 0.040 0.000 1.401 1034 I HN -0.167 nan 8.210 nan 0.000 0.491 1035 K N 5.809 126.272 120.400 0.105 0.000 2.379 1035 K HA 0.264 4.584 4.320 0.000 0.000 0.284 1035 K C 0.305 177.028 176.600 0.204 0.000 1.044 1035 K CA 0.183 56.591 56.287 0.203 0.000 0.974 1035 K CB 1.248 33.861 32.500 0.188 0.000 0.962 1035 K HN 0.546 nan 8.250 nan 0.000 0.474 1036 I N 1.973 122.685 120.570 0.236 0.000 3.523 1036 I HA 0.144 4.314 4.170 0.000 0.000 0.244 1036 I C 0.002 176.170 176.117 0.084 0.000 1.110 1036 I CA -0.093 61.309 61.300 0.169 0.000 1.517 1036 I CB 0.471 38.606 38.000 0.225 0.000 1.505 1036 I HN 0.406 nan 8.210 nan 0.000 0.460 1037 L N 0.601 121.833 121.223 0.016 0.000 2.543 1037 L HA 0.704 5.044 4.340 0.000 0.000 0.265 1037 L C -0.968 175.677 176.870 -0.375 0.000 0.945 1037 L CA -0.229 54.558 54.840 -0.089 0.000 0.869 1037 L CB 1.817 43.913 42.059 0.061 0.000 1.294 1037 L HN 0.190 nan 8.230 nan 0.000 0.405 1038 G N 2.429 110.789 108.800 -0.733 0.000 2.870 1038 G HA2 0.481 4.441 3.960 0.000 0.000 0.299 1038 G HA3 0.481 4.441 3.960 0.000 0.000 0.299 1038 G C -1.829 172.543 174.900 -0.879 0.000 1.324 1038 G CA -0.505 43.847 45.100 -1.246 0.000 0.808 1038 G HN 0.746 nan 8.290 nan 0.000 0.535 1039 N N -0.898 117.167 118.700 -1.057 0.000 2.380 1039 N HA 0.425 5.165 4.740 0.000 0.000 0.290 1039 N C -1.231 174.117 175.510 -0.269 0.000 1.236 1039 N CA -0.770 51.957 53.050 -0.539 0.000 0.780 1039 N CB 2.212 40.236 38.487 -0.772 0.000 1.438 1039 N HN 0.263 nan 8.380 nan 0.000 0.491 1040 Q N 0.350 120.117 119.800 -0.057 0.000 2.943 1040 Q HA 0.361 4.701 4.340 0.000 0.000 0.327 1040 Q C 0.489 176.495 176.000 0.010 0.000 0.937 1040 Q CA -0.010 55.799 55.803 0.009 0.000 0.914 1040 Q CB 0.481 29.288 28.738 0.115 0.000 1.339 1040 Q HN 1.066 nan 8.270 nan 0.000 0.417 1041 G N 1.553 110.310 108.800 -0.071 0.000 4.315 1041 G HA2 -0.357 3.603 3.960 0.000 0.000 0.280 1041 G HA3 -0.357 3.603 3.960 0.000 0.000 0.280 1041 G C 0.622 175.484 174.900 -0.064 0.000 1.649 1041 G CA 0.538 45.587 45.100 -0.085 0.000 1.108 1041 G HN 0.628 nan 8.290 nan 0.000 0.667 1042 S N 0.266 115.833 115.700 -0.222 0.000 2.701 1042 S HA 0.683 5.153 4.470 0.000 0.000 0.242 1042 S C 0.375 174.917 174.600 -0.096 0.000 1.025 1042 S CA -0.182 57.934 58.200 -0.139 0.000 1.016 1042 S CB 0.108 63.124 63.200 -0.307 0.000 0.977 1042 S HN 0.556 nan 8.310 nan 0.000 0.546 1043 F N 0.821 120.927 119.950 0.259 0.000 2.509 1043 F HA 0.738 5.265 4.527 0.000 0.000 0.334 1043 F C -0.201 175.795 175.800 0.325 0.000 1.060 1043 F CA -1.562 56.579 58.000 0.235 0.000 0.997 1043 F CB 0.883 39.956 39.000 0.123 0.000 1.271 1043 F HN 0.032 nan 8.300 nan 0.000 0.488 1044 L N 1.066 122.586 121.223 0.496 0.000 2.334 1044 L HA 0.695 5.035 4.340 0.000 0.000 0.273 1044 L C -0.307 176.685 176.870 0.203 0.000 1.013 1044 L CA -0.066 55.015 54.840 0.402 0.000 0.816 1044 L CB 1.940 44.243 42.059 0.407 0.000 1.278 1044 L HN 0.721 nan 8.230 nan 0.000 0.431 1045 T N 0.635 115.252 114.554 0.104 0.000 2.906 1045 T HA 0.669 5.019 4.350 0.000 0.000 0.295 1045 T C -0.832 173.884 174.700 0.026 0.000 1.061 1045 T CA -0.929 61.204 62.100 0.055 0.000 1.000 1045 T CB 1.588 70.483 68.868 0.046 0.000 1.103 1045 T HN 0.604 nan 8.240 nan 0.000 0.486 1046 K N 1.227 121.653 120.400 0.043 0.000 2.426 1046 K HA 0.613 4.933 4.320 0.000 0.000 0.254 1046 K C 0.429 177.066 176.600 0.062 0.000 0.936 1046 K CA -1.026 55.288 56.287 0.045 0.000 0.801 1046 K CB 2.349 34.876 32.500 0.045 0.000 1.139 1046 K HN 0.884 nan 8.250 nan 0.000 0.424 1047 G N 1.663 110.514 108.800 0.085 0.000 2.588 1047 G HA2 0.173 4.133 3.960 0.000 0.000 0.278 1047 G HA3 0.173 4.133 3.960 0.000 0.000 0.278 1047 G C -1.831 173.110 174.900 0.067 0.000 1.307 1047 G CA -1.089 44.069 45.100 0.096 0.000 1.016 1047 G HN 0.319 nan 8.290 nan 0.000 0.503 1048 P HA 0.079 nan 4.420 nan 0.000 0.249 1048 P C 0.943 178.270 177.300 0.044 0.000 1.241 1048 P CA 0.010 63.135 63.100 0.042 0.000 0.781 1048 P CB -0.002 31.717 31.700 0.032 0.000 1.088 1049 S N -0.013 115.722 115.700 0.059 0.000 2.587 1049 S HA 0.075 4.545 4.470 0.000 0.000 0.260 1049 S C 1.164 175.794 174.600 0.050 0.000 1.353 1049 S CA -0.148 58.089 58.200 0.061 0.000 0.995 1049 S CB 0.585 63.839 63.200 0.090 0.000 0.912 1049 S HN 0.031 nan 8.310 nan 0.000 0.568 1050 K N -0.051 120.378 120.400 0.048 0.000 2.486 1050 K HA 0.116 4.436 4.320 0.000 0.000 0.194 1050 K C 0.650 177.272 176.600 0.038 0.000 1.033 1050 K CA 0.290 56.599 56.287 0.038 0.000 1.004 1050 K CB -0.397 32.123 32.500 0.033 0.000 0.798 1050 K HN 0.362 nan 8.250 nan 0.000 0.495 1051 L N 1.141 122.393 121.223 0.049 0.000 2.592 1051 L HA 0.023 4.363 4.340 0.000 0.000 0.227 1051 L C 1.642 178.528 176.870 0.027 0.000 1.127 1051 L CA 0.468 55.330 54.840 0.036 0.000 0.884 1051 L CB -0.696 41.390 42.059 0.045 0.000 1.065 1051 L HN 0.163 nan 8.230 nan 0.000 0.457 1052 N N 1.453 120.173 118.700 0.033 0.000 2.096 1052 N HA -0.267 4.473 4.740 0.000 0.000 0.195 1052 N C 1.162 176.685 175.510 0.021 0.000 1.017 1052 N CA 2.182 55.250 53.050 0.030 0.000 0.870 1052 N CB 0.160 38.665 38.487 0.030 0.000 1.024 1052 N HN 0.566 nan 8.380 nan 0.000 0.434 1053 D N -1.279 119.130 120.400 0.015 0.000 2.333 1053 D HA 0.001 4.641 4.640 0.000 0.000 0.208 1053 D C 0.988 177.289 176.300 0.003 0.000 0.984 1053 D CA 0.624 54.630 54.000 0.010 0.000 0.873 1053 D CB -0.252 40.553 40.800 0.008 0.000 0.935 1053 D HN 0.241 nan 8.370 nan 0.000 0.521 1054 R N -0.029 120.471 120.500 -0.001 0.000 2.586 1054 R HA 0.583 4.923 4.340 0.000 0.000 0.336 1054 R C -0.425 175.858 176.300 -0.028 0.000 1.060 1054 R CA -0.211 55.881 56.100 -0.013 0.000 1.079 1054 R CB 1.249 31.541 30.300 -0.013 0.000 1.317 1054 R HN 0.100 nan 8.270 nan 0.000 0.568 1055 A N 0.556 123.364 122.820 -0.020 0.000 2.355 1055 A HA 0.582 4.902 4.320 0.000 0.000 0.317 1055 A C -1.218 176.360 177.584 -0.009 0.000 1.094 1055 A CA -0.445 51.571 52.037 -0.036 0.000 0.764 1055 A CB 1.653 20.633 19.000 -0.034 0.000 1.230 1055 A HN 0.093 nan 8.150 nan 0.000 0.448 1056 D N -0.431 119.960 120.400 -0.015 0.000 3.009 1056 D HA 0.755 5.395 4.640 0.000 0.000 0.318 1056 D C -0.988 175.352 176.300 0.067 0.000 1.273 1056 D CA 0.497 54.515 54.000 0.031 0.000 1.001 1056 D CB 1.879 42.683 40.800 0.007 0.000 1.411 1056 D HN 0.717 nan 8.370 nan 0.000 0.577 1057 S N -0.944 114.815 115.700 0.098 0.000 2.558 1057 S HA 0.402 4.872 4.470 0.000 0.000 0.277 1057 S C -1.746 172.863 174.600 0.015 0.000 1.143 1057 S CA -0.669 57.628 58.200 0.161 0.000 0.865 1057 S CB 0.824 64.320 63.200 0.493 0.000 1.102 1057 S HN 0.353 nan 8.310 nan 0.000 0.454 1058 R N 2.836 123.324 120.500 -0.019 0.000 2.309 1058 R HA 0.229 4.569 4.340 0.000 0.000 0.331 1058 R C 1.577 177.600 176.300 -0.461 0.000 1.116 1058 R CA -0.280 55.720 56.100 -0.166 0.000 0.970 1058 R CB 0.211 30.456 30.300 -0.091 0.000 1.024 1058 R HN 0.616 nan 8.270 nan 0.000 0.472 1059 R N 0.746 120.752 120.500 -0.824 0.000 2.235 1059 R HA -0.070 4.270 4.340 0.000 0.000 0.213 1059 R C 1.265 177.174 176.300 -0.651 0.000 1.059 1059 R CA 1.347 56.505 56.100 -1.570 0.000 0.997 1059 R CB -0.016 29.387 30.300 -1.494 0.000 0.884 1059 R HN 0.431 nan 8.270 nan 0.000 0.462 1060 S N 0.570 116.057 115.700 -0.355 0.000 2.507 1060 S HA -0.013 4.457 4.470 0.000 0.000 0.235 1060 S C 1.453 175.998 174.600 -0.093 0.000 0.988 1060 S CA 0.490 58.590 58.200 -0.166 0.000 0.944 1060 S CB 0.027 63.154 63.200 -0.123 0.000 0.762 1060 S HN 0.218 nan 8.310 nan 0.000 0.526 1061 L N -0.604 120.561 121.223 -0.097 0.000 2.693 1061 L HA 0.430 4.770 4.340 0.000 0.000 0.235 1061 L C 1.321 178.243 176.870 0.088 0.000 1.127 1061 L CA -0.037 54.791 54.840 -0.020 0.000 0.914 1061 L CB -0.569 41.469 42.059 -0.034 0.000 1.193 1061 L HN 0.272 nan 8.230 nan 0.000 0.502 1062 W N 0.227 121.523 121.300 -0.006 0.000 2.402 1062 W HA -0.073 4.587 4.660 0.000 0.000 0.286 1062 W C 1.400 177.969 176.519 0.083 0.000 1.221 1062 W CA 0.483 57.904 57.345 0.127 0.000 1.257 1062 W CB -0.544 29.117 29.460 0.335 0.000 1.120 1062 W HN 0.191 nan 8.180 nan 0.000 0.551 1063 D N -0.571 119.980 120.400 0.253 0.000 2.352 1063 D HA -0.049 4.591 4.640 0.000 0.000 0.232 1063 D C 1.321 177.650 176.300 0.048 0.000 1.055 1063 D CA 0.752 54.840 54.000 0.147 0.000 0.891 1063 D CB -0.049 40.815 40.800 0.106 0.000 0.897 1063 D HN 0.176 nan 8.370 nan 0.000 0.529 1064 Q N -1.150 118.638 119.800 -0.020 0.000 2.217 1064 Q HA 0.328 4.668 4.340 0.000 0.000 0.217 1064 Q C 1.323 177.209 176.000 -0.190 0.000 0.844 1064 Q CA 0.277 56.031 55.803 -0.082 0.000 0.957 1064 Q CB 1.004 29.694 28.738 -0.080 0.000 1.127 1064 Q HN 0.183 nan 8.270 nan 0.000 0.503 1065 G N 0.560 109.159 108.800 -0.335 0.000 2.205 1065 G HA2 -0.267 3.693 3.960 0.000 0.000 0.261 1065 G HA3 -0.267 3.693 3.960 0.000 0.000 0.261 1065 G C 0.017 174.188 174.900 -1.216 0.000 0.980 1065 G CA 0.036 44.747 45.100 -0.650 0.000 0.632 1065 G HN 0.281 nan 8.290 nan 0.000 0.533 1066 N N 0.658 118.870 118.700 -0.815 0.000 2.402 1066 N HA 0.482 5.222 4.740 0.000 0.000 0.252 1066 N C -0.518 174.651 175.510 -0.569 0.000 1.118 1066 N CA 0.129 52.839 53.050 -0.567 0.000 0.945 1066 N CB -0.046 38.306 38.487 -0.225 0.000 1.147 1066 N HN 0.264 nan 8.380 nan 0.000 0.495 1067 F N 2.682 122.559 119.950 -0.121 0.000 2.389 1067 F HA 0.363 4.890 4.527 0.000 0.000 0.327 1067 F C -1.974 173.866 175.800 0.067 0.000 1.204 1067 F CA -2.140 55.661 58.000 -0.331 0.000 1.209 1067 F CB 1.077 39.217 39.000 -1.434 0.000 1.460 1067 F HN 0.159 nan 8.300 nan 0.000 0.537 1068 P HA 0.098 nan 4.420 nan 0.000 0.275 1068 P C -0.693 176.629 177.300 0.037 0.000 1.228 1068 P CA -0.379 62.826 63.100 0.175 0.000 0.786 1068 P CB 1.417 33.153 31.700 0.059 0.000 0.927 1069 L N 4.111 125.079 121.223 -0.424 0.000 2.264 1069 L HA 0.416 4.756 4.340 0.000 0.000 0.287 1069 L C -0.835 175.772 176.870 -0.439 0.000 1.039 1069 L CA -0.178 54.233 54.840 -0.714 0.000 0.829 1069 L CB -0.371 40.676 42.059 -1.686 0.000 1.211 1069 L HN 0.235 nan 8.230 nan 0.000 0.427 1070 I N 6.538 126.965 120.570 -0.239 0.000 2.315 1070 I HA 0.326 4.496 4.170 0.000 0.000 0.291 1070 I C -0.373 175.643 176.117 -0.169 0.000 1.006 1070 I CA -0.262 60.934 61.300 -0.173 0.000 1.265 1070 I CB 1.036 38.979 38.000 -0.095 0.000 1.387 1070 I HN 0.500 nan 8.210 nan 0.000 0.475 1071 I N 7.546 128.009 120.570 -0.178 0.000 2.382 1071 I HA 0.252 4.422 4.170 0.000 0.000 0.285 1071 I C 0.009 176.069 176.117 -0.095 0.000 1.007 1071 I CA -0.752 60.460 61.300 -0.147 0.000 1.142 1071 I CB 1.158 39.042 38.000 -0.193 0.000 1.289 1071 I HN 0.584 nan 8.210 nan 0.000 0.453 1072 K N 4.558 124.919 120.400 -0.066 0.000 2.087 1072 K HA 0.409 4.729 4.320 0.000 0.000 0.255 1072 K C 0.116 176.697 176.600 -0.032 0.000 0.988 1072 K CA -0.787 55.474 56.287 -0.044 0.000 0.915 1072 K CB 0.772 33.252 32.500 -0.034 0.000 1.043 1072 K HN 0.458 nan 8.250 nan 0.000 0.457 1073 N N 1.200 119.887 118.700 -0.021 0.000 2.556 1073 N HA -0.156 4.584 4.740 0.000 0.000 0.288 1073 N C -1.045 174.461 175.510 -0.008 0.000 1.226 1073 N CA 0.183 53.227 53.050 -0.009 0.000 0.719 1073 N CB -0.445 38.039 38.487 -0.004 0.000 0.923 1073 N HN 0.587 nan 8.380 nan 0.000 0.544 1074 L N 1.522 122.741 121.223 -0.005 0.000 2.461 1074 L HA 0.235 4.575 4.340 0.000 0.000 0.272 1074 L C 1.233 178.108 176.870 0.009 0.000 1.197 1074 L CA 0.955 55.793 54.840 -0.004 0.000 0.836 1074 L CB 0.407 42.466 42.059 -0.000 0.000 1.105 1074 L HN 0.506 nan 8.230 nan 0.000 0.477 1075 K N 2.476 122.880 120.400 0.006 0.000 2.349 1075 K HA 0.441 4.761 4.320 0.000 0.000 0.243 1075 K C 0.838 177.439 176.600 0.001 0.000 1.058 1075 K CA -1.061 55.232 56.287 0.010 0.000 0.871 1075 K CB 1.702 34.209 32.500 0.011 0.000 1.337 1075 K HN 0.147 nan 8.250 nan 0.000 0.469 1076 I N 1.263 121.832 120.570 -0.002 0.000 2.353 1076 I HA -0.136 4.034 4.170 0.000 0.000 0.248 1076 I C 1.353 177.459 176.117 -0.018 0.000 1.119 1076 I CA 1.586 62.873 61.300 -0.021 0.000 1.417 1076 I CB -0.997 36.995 38.000 -0.013 0.000 1.078 1076 I HN 0.627 nan 8.210 nan 0.000 0.421 1077 E N 0.951 121.152 120.200 0.001 0.000 2.409 1077 E HA -0.151 4.199 4.350 0.000 0.000 0.198 1077 E C 1.167 177.787 176.600 0.032 0.000 1.024 1077 E CA 0.558 56.964 56.400 0.009 0.000 0.861 1077 E CB -0.294 29.414 29.700 0.014 0.000 0.788 1077 E HN 0.388 nan 8.360 nan 0.000 0.521 1078 D N 0.141 120.568 120.400 0.044 0.000 2.363 1078 D HA -0.004 4.636 4.640 0.000 0.000 0.226 1078 D C -0.214 176.172 176.300 0.142 0.000 1.020 1078 D CA 0.384 54.449 54.000 0.107 0.000 0.892 1078 D CB 0.003 40.839 40.800 0.060 0.000 0.900 1078 D HN -0.068 nan 8.370 nan 0.000 0.531 1079 S N 1.504 117.231 115.700 0.046 0.000 2.700 1079 S HA 0.201 4.671 4.470 0.000 0.000 0.321 1079 S C -0.193 174.417 174.600 0.018 0.000 1.161 1079 S CA -0.308 57.902 58.200 0.017 0.000 1.078 1079 S CB 0.492 63.642 63.200 -0.084 0.000 1.302 1079 S HN 0.114 nan 8.310 nan 0.000 0.540 1080 D N 0.557 120.994 120.400 0.061 0.000 2.596 1080 D HA 0.346 4.986 4.640 0.000 0.000 0.262 1080 D C -0.831 175.365 176.300 -0.174 0.000 1.210 1080 D CA -0.411 53.502 54.000 -0.146 0.000 0.873 1080 D CB 1.650 42.225 40.800 -0.375 0.000 1.408 1080 D HN 0.151 nan 8.370 nan 0.000 0.441 1081 T N 1.713 116.131 114.554 -0.225 0.000 2.749 1081 T HA 0.374 4.724 4.350 0.000 0.000 0.295 1081 T C -0.760 173.811 174.700 -0.214 0.000 0.936 1081 T CA 0.054 62.096 62.100 -0.095 0.000 1.060 1081 T CB -0.234 68.615 68.868 -0.033 0.000 0.904 1081 T HN 0.097 nan 8.240 nan 0.000 0.500 1082 Y N 2.716 123.104 120.300 0.148 0.000 2.420 1082 Y HA 0.647 5.197 4.550 0.000 0.000 0.334 1082 Y C 0.421 176.477 175.900 0.260 0.000 1.094 1082 Y CA -1.234 57.013 58.100 0.244 0.000 1.126 1082 Y CB 1.163 39.815 38.460 0.319 0.000 1.217 1082 Y HN 0.430 nan 8.280 nan 0.000 0.462 1083 I N 2.419 123.205 120.570 0.359 0.000 2.533 1083 I HA 0.281 4.451 4.170 0.000 0.000 0.290 1083 I C -1.129 174.928 176.117 -0.100 0.000 1.056 1083 I CA -0.763 60.611 61.300 0.123 0.000 1.057 1083 I CB 1.867 39.901 38.000 0.055 0.000 1.240 1083 I HN 0.579 nan 8.210 nan 0.000 0.423 1084 c N 6.372 124.722 118.600 -0.416 0.000 2.223 1084 c HA 0.380 4.950 4.570 0.000 0.000 0.324 1084 c C 0.172 174.057 174.090 -0.342 0.000 1.196 1084 c CA -0.316 55.544 56.329 -0.782 0.000 1.628 1084 c CB -0.595 41.175 42.510 -1.233 0.000 2.229 1084 c HN 0.753 nan 8.230 nan 0.000 0.486 1085 E N 3.821 123.884 120.200 -0.227 0.000 2.130 1085 E HA 0.516 4.866 4.350 0.000 0.000 0.284 1085 E C -0.682 175.864 176.600 -0.090 0.000 1.018 1085 E CA -0.176 56.153 56.400 -0.118 0.000 0.817 1085 E CB 1.695 31.348 29.700 -0.079 0.000 1.078 1085 E HN 0.555 nan 8.360 nan 0.000 0.396 1086 V N 3.438 123.315 119.914 -0.062 0.000 2.891 1086 V HA 0.101 4.221 4.120 0.000 0.000 0.304 1086 V C -0.956 175.131 176.094 -0.012 0.000 1.171 1086 V CA -0.544 61.741 62.300 -0.026 0.000 0.943 1086 V CB 1.550 33.389 31.823 0.027 0.000 1.037 1086 V HN 0.940 nan 8.190 nan 0.000 0.427 1087 E N 3.978 124.171 120.200 -0.011 0.000 2.165 1087 E HA -0.280 4.070 4.350 0.000 0.000 0.203 1087 E C 0.109 176.702 176.600 -0.011 0.000 1.335 1087 E CA 1.178 57.575 56.400 -0.006 0.000 0.708 1087 E CB -1.703 28.006 29.700 0.014 0.000 1.105 1087 E HN 1.300 nan 8.360 nan 0.000 0.346 1088 D N -0.358 120.029 120.400 -0.022 0.000 2.718 1088 D HA -0.220 4.420 4.640 0.000 0.000 0.242 1088 D C -0.469 175.820 176.300 -0.019 0.000 1.123 1088 D CA 2.122 56.109 54.000 -0.022 0.000 0.690 1088 D CB -0.851 39.939 40.800 -0.016 0.000 1.059 1088 D HN 0.920 nan 8.370 nan 0.000 0.429 1089 Q N -1.214 118.571 119.800 -0.025 0.000 2.534 1089 Q HA 0.682 5.022 4.340 0.000 0.000 0.290 1089 Q C -1.470 174.507 176.000 -0.038 0.000 0.991 1089 Q CA -1.121 54.667 55.803 -0.025 0.000 0.783 1089 Q CB 1.250 29.978 28.738 -0.018 0.000 1.470 1089 Q HN -0.048 nan 8.270 nan 0.000 0.406 1090 K N 1.132 121.512 120.400 -0.034 0.000 2.640 1090 K HA 0.308 4.628 4.320 0.000 0.000 0.245 1090 K C -1.633 174.948 176.600 -0.033 0.000 0.962 1090 K CA -0.251 56.010 56.287 -0.043 0.000 0.896 1090 K CB 1.967 34.450 32.500 -0.028 0.000 1.147 1090 K HN 0.472 nan 8.250 nan 0.000 0.445 1091 E N 2.056 122.222 120.200 -0.057 0.000 2.052 1091 E HA 0.065 4.415 4.350 0.000 0.000 0.283 1091 E C -0.765 175.846 176.600 0.018 0.000 1.071 1091 E CA -0.258 56.129 56.400 -0.022 0.000 0.851 1091 E CB 0.967 30.646 29.700 -0.034 0.000 1.066 1091 E HN 0.374 nan 8.360 nan 0.000 0.396 1092 E N 2.689 122.919 120.200 0.051 0.000 2.197 1092 E HA 0.339 4.689 4.350 0.000 0.000 0.281 1092 E C -1.499 175.176 176.600 0.125 0.000 0.995 1092 E CA -0.587 55.866 56.400 0.088 0.000 0.808 1092 E CB 1.565 31.300 29.700 0.058 0.000 1.093 1092 E HN 0.190 nan 8.360 nan 0.000 0.394 1093 V N 4.479 124.506 119.914 0.189 0.000 2.623 1093 V HA 0.278 4.398 4.120 0.000 0.000 0.304 1093 V C -1.337 174.882 176.094 0.207 0.000 1.054 1093 V CA -0.668 61.750 62.300 0.197 0.000 0.882 1093 V CB 1.919 33.888 31.823 0.243 0.000 1.002 1093 V HN 0.736 nan 8.190 nan 0.000 0.424 1094 Q N 5.013 124.903 119.800 0.149 0.000 2.274 1094 Q HA 0.633 4.973 4.340 0.000 0.000 0.256 1094 Q C -1.342 174.743 176.000 0.142 0.000 0.927 1094 Q CA 0.011 55.894 55.803 0.134 0.000 0.939 1094 Q CB 1.626 30.418 28.738 0.091 0.000 1.201 1094 Q HN 0.846 nan 8.270 nan 0.000 0.426 1095 L N 4.529 125.852 121.223 0.166 0.000 2.362 1095 L HA 0.640 4.980 4.340 0.000 0.000 0.271 1095 L C -1.874 175.029 176.870 0.055 0.000 1.002 1095 L CA -0.653 54.263 54.840 0.126 0.000 0.818 1095 L CB 1.614 43.771 42.059 0.163 0.000 1.298 1095 L HN 0.623 nan 8.230 nan 0.000 0.420 1096 L N 5.594 126.812 121.223 -0.008 0.000 2.386 1096 L HA 0.598 4.938 4.340 0.000 0.000 0.271 1096 L C -0.862 175.850 176.870 -0.264 0.000 0.993 1096 L CA -0.668 54.052 54.840 -0.199 0.000 0.819 1096 L CB 1.996 43.903 42.059 -0.253 0.000 1.294 1096 L HN 0.337 nan 8.230 nan 0.000 0.414 1097 V N 3.679 123.364 119.914 -0.381 0.000 2.349 1097 V HA 0.441 4.561 4.120 0.000 0.000 0.284 1097 V C -0.314 175.602 176.094 -0.295 0.000 1.014 1097 V CA -0.447 61.721 62.300 -0.220 0.000 0.826 1097 V CB 1.112 32.884 31.823 -0.086 0.000 1.009 1097 V HN 0.417 nan 8.190 nan 0.000 0.431 1098 F N 2.217 122.239 119.950 0.119 0.000 2.399 1098 F HA 0.838 5.365 4.527 0.000 0.000 0.328 1098 F C 0.963 176.878 175.800 0.192 0.000 1.084 1098 F CA -0.371 57.715 58.000 0.144 0.000 1.053 1098 F CB 1.888 40.998 39.000 0.183 0.000 1.209 1098 F HN 0.525 nan 8.300 nan 0.000 0.502 1099 G N 1.572 110.547 108.800 0.292 0.000 2.620 1099 G HA2 0.655 4.615 3.960 0.000 0.000 0.301 1099 G HA3 0.655 4.615 3.960 0.000 0.000 0.301 1099 G C -2.357 172.522 174.900 -0.035 0.000 1.347 1099 G CA -0.712 44.484 45.100 0.160 0.000 0.971 1099 G HN 0.710 nan 8.290 nan 0.000 0.488 1100 L N 1.617 122.722 121.223 -0.197 0.000 2.439 1100 L HA 0.712 5.052 4.340 0.000 0.000 0.270 1100 L C 0.049 176.807 176.870 -0.187 0.000 0.972 1100 L CA -0.593 54.054 54.840 -0.322 0.000 0.836 1100 L CB 2.247 43.853 42.059 -0.755 0.000 1.255 1100 L HN 0.737 nan 8.230 nan 0.000 0.404 1101 T N 1.710 116.189 114.554 -0.126 0.000 2.929 1101 T HA 0.854 5.204 4.350 0.000 0.000 0.284 1101 T C -0.247 174.393 174.700 -0.099 0.000 1.014 1101 T CA -0.570 61.480 62.100 -0.084 0.000 1.051 1101 T CB 1.922 70.759 68.868 -0.052 0.000 1.028 1101 T HN 0.745 nan 8.240 nan 0.000 0.485 1102 A N 2.700 125.470 122.820 -0.084 0.000 2.311 1102 A HA 0.679 4.999 4.320 0.000 0.000 0.306 1102 A C -0.563 176.971 177.584 -0.083 0.000 1.189 1102 A CA -0.958 51.018 52.037 -0.102 0.000 0.791 1102 A CB 0.467 19.399 19.000 -0.113 0.000 1.172 1102 A HN 0.741 nan 8.150 nan 0.000 0.481 1103 N N 0.979 119.628 118.700 -0.085 0.000 2.399 1103 N HA 0.580 5.320 4.740 0.000 0.000 0.295 1103 N C -0.993 174.470 175.510 -0.077 0.000 1.048 1103 N CA -0.201 52.810 53.050 -0.064 0.000 0.886 1103 N CB 1.878 40.337 38.487 -0.047 0.000 1.185 1103 N HN 0.470 nan 8.380 nan 0.000 0.487 1104 S N 1.287 116.951 115.700 -0.059 0.000 2.721 1104 S HA 0.245 4.715 4.470 0.000 0.000 0.264 1104 S C -1.818 172.764 174.600 -0.029 0.000 1.161 1104 S CA -0.795 57.368 58.200 -0.063 0.000 1.113 1104 S CB 0.033 63.184 63.200 -0.082 0.000 1.079 1104 S HN 0.260 nan 8.310 nan 0.000 0.479 1105 D N 3.051 123.443 120.400 -0.013 0.000 2.373 1105 D HA 0.292 4.932 4.640 0.000 0.000 0.227 1105 D C -0.247 176.050 176.300 -0.006 0.000 1.091 1105 D CA 0.128 54.147 54.000 0.032 0.000 0.840 1105 D CB 1.717 42.572 40.800 0.092 0.000 1.060 1105 D HN 0.421 nan 8.370 nan 0.000 0.502 1106 T N 2.981 117.529 114.554 -0.010 0.000 2.809 1106 T HA 0.303 4.653 4.350 0.000 0.000 0.296 1106 T C -0.583 174.095 174.700 -0.038 0.000 1.015 1106 T CA -0.748 61.297 62.100 -0.092 0.000 0.954 1106 T CB 0.106 68.945 68.868 -0.048 0.000 0.950 1106 T HN 0.421 nan 8.240 nan 0.000 0.450 1107 H N 3.848 122.916 119.070 -0.002 0.000 2.731 1107 H HA 0.538 5.094 4.556 0.000 0.000 0.368 1107 H C -0.206 175.119 175.328 -0.006 0.000 1.168 1107 H CA -1.117 54.928 56.048 -0.004 0.000 1.181 1107 H CB 0.855 30.613 29.762 -0.006 0.000 1.743 1107 H HN 0.453 nan 8.280 nan 0.000 0.547 1108 L N 1.638 122.935 121.223 0.122 0.000 2.499 1108 L HA -0.163 4.177 4.340 0.000 0.000 0.281 1108 L C 0.926 177.836 176.870 0.067 0.000 1.234 1108 L CA -0.193 54.680 54.840 0.054 0.000 0.839 1108 L CB -0.041 42.043 42.059 0.041 0.000 1.104 1108 L HN 0.664 nan 8.230 nan 0.000 0.500 1109 L N -0.253 120.981 121.223 0.018 0.000 4.423 1109 L HA -0.357 3.983 4.340 0.000 0.000 0.380 1109 L C 1.675 178.552 176.870 0.011 0.000 0.737 1109 L CA 1.985 56.835 54.840 0.017 0.000 2.597 1109 L CB -1.123 40.959 42.059 0.038 0.000 0.969 1109 L HN 0.805 nan 8.230 nan 0.000 0.664 1110 Q N -1.314 118.494 119.800 0.013 0.000 2.287 1110 Q HA 0.522 4.862 4.340 0.000 0.000 0.201 1110 Q C 1.070 176.996 176.000 -0.125 0.000 0.946 1110 Q CA 1.538 57.320 55.803 -0.035 0.000 0.868 1110 Q CB 0.695 29.443 28.738 0.016 0.000 0.967 1110 Q HN 0.730 nan 8.270 nan 0.000 0.516 1111 G N -0.217 108.463 108.800 -0.200 0.000 2.396 1111 G HA2 -0.194 3.766 3.960 0.000 0.000 0.254 1111 G HA3 -0.194 3.766 3.960 0.000 0.000 0.254 1111 G C -1.391 173.373 174.900 -0.225 0.000 1.248 1111 G CA -0.330 44.676 45.100 -0.157 0.000 1.033 1111 G HN 0.261 nan 8.290 nan 0.000 0.502 1112 Q N -0.250 119.481 119.800 -0.116 0.000 2.222 1112 Q HA 0.661 5.001 4.340 0.000 0.000 0.252 1112 Q C 0.599 176.543 176.000 -0.093 0.000 0.926 1112 Q CA 0.004 55.747 55.803 -0.101 0.000 0.899 1112 Q CB 1.339 30.058 28.738 -0.031 0.000 1.250 1112 Q HN 1.254 nan 8.270 nan 0.000 0.441 1113 S N 2.627 118.273 115.700 -0.090 0.000 2.806 1113 S HA 0.838 5.308 4.470 0.000 0.000 0.315 1113 S C -1.335 173.213 174.600 -0.088 0.000 1.127 1113 S CA -0.761 57.396 58.200 -0.071 0.000 0.918 1113 S CB 1.664 64.837 63.200 -0.047 0.000 1.240 1113 S HN 0.512 nan 8.310 nan 0.000 0.552 1114 L N 0.359 121.525 121.223 -0.095 0.000 2.751 1114 L HA 0.552 4.892 4.340 0.000 0.000 0.261 1114 L C -1.450 175.347 176.870 -0.121 0.000 0.927 1114 L CA 0.197 54.951 54.840 -0.144 0.000 0.968 1114 L CB 1.694 43.608 42.059 -0.243 0.000 1.432 1114 L HN 0.941 nan 8.230 nan 0.000 0.439 1115 T N 6.118 120.606 114.554 -0.110 0.000 3.077 1115 T HA 0.498 4.848 4.350 0.000 0.000 0.359 1115 T C -0.408 174.234 174.700 -0.096 0.000 1.108 1115 T CA -0.303 61.745 62.100 -0.086 0.000 1.170 1115 T CB 0.294 69.129 68.868 -0.054 0.000 1.045 1115 T HN 0.400 nan 8.240 nan 0.000 0.505 1116 L N 2.916 124.072 121.223 -0.113 0.000 2.360 1116 L HA 0.429 4.769 4.340 0.000 0.000 0.276 1116 L C 0.600 177.413 176.870 -0.095 0.000 1.121 1116 L CA -0.286 54.482 54.840 -0.120 0.000 0.845 1116 L CB 0.381 42.356 42.059 -0.140 0.000 1.143 1116 L HN 0.437 nan 8.230 nan 0.000 0.452 1117 T N 3.966 118.465 114.554 -0.093 0.000 2.824 1117 T HA 0.495 4.845 4.350 0.000 0.000 0.280 1117 T C -0.527 174.126 174.700 -0.079 0.000 0.995 1117 T CA -0.480 61.579 62.100 -0.068 0.000 1.009 1117 T CB 1.992 70.832 68.868 -0.048 0.000 0.955 1117 T HN 0.186 nan 8.240 nan 0.000 0.452 1118 L N 2.686 123.878 121.223 -0.051 0.000 2.295 1118 L HA 0.475 4.815 4.340 0.000 0.000 0.285 1118 L C 0.128 177.014 176.870 0.027 0.000 1.035 1118 L CA -0.347 54.474 54.840 -0.032 0.000 0.806 1118 L CB 1.188 43.231 42.059 -0.027 0.000 1.214 1118 L HN 0.715 nan 8.230 nan 0.000 0.426 1119 E N 3.083 123.321 120.200 0.064 0.000 2.561 1119 E HA 0.298 4.648 4.350 0.000 0.000 0.225 1119 E C -0.856 175.834 176.600 0.150 0.000 1.035 1119 E CA -0.281 56.167 56.400 0.081 0.000 0.904 1119 E CB 0.466 30.195 29.700 0.049 0.000 1.291 1119 E HN 0.746 nan 8.360 nan 0.000 0.444 1120 S N 2.287 118.102 115.700 0.192 0.000 2.646 1120 S HA 0.592 5.062 4.470 0.000 0.000 0.276 1120 S C -2.316 172.314 174.600 0.051 0.000 1.222 1120 S CA -1.365 56.982 58.200 0.244 0.000 1.014 1120 S CB 1.232 64.689 63.200 0.427 0.000 0.991 1120 S HN 0.188 nan 8.310 nan 0.000 0.533 1121 P HA 0.367 nan 4.420 nan 0.000 0.274 1121 P C -2.690 174.607 177.300 -0.005 0.000 1.237 1121 P CA -1.458 61.602 63.100 -0.067 0.000 0.793 1121 P CB -0.738 30.874 31.700 -0.147 0.000 0.977 1122 P HA 0.192 nan 4.420 nan 0.000 0.261 1122 P C 0.344 177.653 177.300 0.015 0.000 1.203 1122 P CA 1.022 64.127 63.100 0.009 0.000 0.767 1122 P CB -0.278 31.423 31.700 0.002 0.000 0.785 1123 G N 1.887 110.704 108.800 0.029 0.000 2.742 1123 G HA2 0.134 4.095 3.960 0.000 0.000 0.257 1123 G HA3 0.134 4.095 3.960 0.000 0.000 0.257 1123 G C -0.294 174.638 174.900 0.053 0.000 1.143 1123 G CA -0.160 44.960 45.100 0.034 0.000 1.064 1123 G HN 0.890 nan 8.290 nan 0.000 0.529 1124 S N -2.106 113.638 115.700 0.074 0.000 2.608 1124 S HA 0.735 5.205 4.470 0.000 0.000 0.285 1124 S C -0.770 173.900 174.600 0.116 0.000 1.108 1124 S CA 0.088 58.353 58.200 0.110 0.000 0.858 1124 S CB 1.690 64.990 63.200 0.165 0.000 1.077 1124 S HN 1.733 nan 8.310 nan 0.000 0.450 1125 S N 2.392 118.151 115.700 0.098 0.000 2.532 1125 S HA 0.684 5.154 4.470 0.000 0.000 0.256 1125 S C -2.559 172.069 174.600 0.047 0.000 1.298 1125 S CA -1.076 57.166 58.200 0.069 0.000 1.166 1125 S CB -0.066 63.161 63.200 0.044 0.000 1.022 1125 S HN 0.586 nan 8.310 nan 0.000 0.480 1126 P HA 0.381 nan 4.420 nan 0.000 0.286 1126 P C -1.027 176.234 177.300 -0.064 0.000 1.293 1126 P CA -0.537 62.515 63.100 -0.080 0.000 0.770 1126 P CB 0.589 32.162 31.700 -0.213 0.000 1.206 1127 S N -0.435 115.210 115.700 -0.092 0.000 2.750 1127 S HA 0.375 4.845 4.470 0.000 0.000 0.276 1127 S C -1.157 173.410 174.600 -0.054 0.000 1.165 1127 S CA -0.657 57.512 58.200 -0.053 0.000 1.047 1127 S CB 0.069 63.251 63.200 -0.031 0.000 1.056 1127 S HN 0.092 nan 8.310 nan 0.000 0.481 1128 V N 5.043 124.932 119.914 -0.041 0.000 2.461 1128 V HA 0.480 4.600 4.120 0.000 0.000 0.275 1128 V C 0.179 176.274 176.094 0.002 0.000 1.047 1128 V CA -0.332 61.952 62.300 -0.027 0.000 0.955 1128 V CB 1.150 32.952 31.823 -0.035 0.000 0.988 1128 V HN 0.852 nan 8.190 nan 0.000 0.471 1129 Q N 4.043 123.855 119.800 0.019 0.000 2.798 1129 Q HA 0.369 4.709 4.340 0.000 0.000 0.250 1129 Q C -0.867 175.169 176.000 0.060 0.000 1.006 1129 Q CA -0.069 55.754 55.803 0.033 0.000 0.759 1129 Q CB 1.105 29.856 28.738 0.022 0.000 1.201 1129 Q HN 0.857 nan 8.270 nan 0.000 0.486 1130 c N 3.012 121.664 118.600 0.087 0.000 2.401 1130 c HA 0.732 5.302 4.570 0.000 0.000 0.365 1130 c C -0.450 173.728 174.090 0.146 0.000 1.250 1130 c CA -0.447 55.972 56.329 0.151 0.000 2.131 1130 c CB 0.482 43.117 42.510 0.208 0.000 2.445 1130 c HN 0.920 nan 8.230 nan 0.000 0.550 1131 R N 3.427 123.992 120.500 0.109 0.000 2.534 1131 R HA 0.461 4.801 4.340 0.000 0.000 0.301 1131 R C -0.198 175.925 176.300 -0.296 0.000 0.961 1131 R CA -0.148 55.928 56.100 -0.040 0.000 0.871 1131 R CB 1.614 31.879 30.300 -0.058 0.000 1.170 1131 R HN 0.842 nan 8.270 nan 0.000 0.446 1132 S N 3.520 118.902 115.700 -0.530 0.000 2.579 1132 S HA 0.138 4.608 4.470 0.000 0.000 0.275 1132 S C -1.655 172.476 174.600 -0.782 0.000 1.345 1132 S CA -1.168 56.350 58.200 -1.137 0.000 1.031 1132 S CB 0.875 63.654 63.200 -0.701 0.000 0.892 1132 S HN 0.528 nan 8.310 nan 0.000 0.529 1133 P HA -0.042 nan 4.420 nan 0.000 0.234 1133 P C 0.209 177.336 177.300 -0.289 0.000 1.162 1133 P CA 0.852 63.671 63.100 -0.469 0.000 0.759 1133 P CB -0.140 31.323 31.700 -0.394 0.000 0.813 1134 R N -1.998 118.328 120.500 -0.288 0.000 2.662 1134 R HA 0.491 4.831 4.340 0.000 0.000 0.396 1134 R C 0.230 176.439 176.300 -0.153 0.000 1.096 1134 R CA -0.129 55.864 56.100 -0.179 0.000 1.081 1134 R CB -0.635 29.579 30.300 -0.142 0.000 1.382 1134 R HN -0.074 nan 8.270 nan 0.000 0.580 1135 G N 2.109 110.805 108.800 -0.173 0.000 2.540 1135 G HA2 -0.304 3.656 3.960 0.000 0.000 0.260 1135 G HA3 -0.304 3.656 3.960 0.000 0.000 0.260 1135 G C -0.573 174.261 174.900 -0.110 0.000 0.993 1135 G CA 0.357 45.382 45.100 -0.125 0.000 1.327 1135 G HN 0.425 nan 8.290 nan 0.000 0.485 1136 K N 1.166 121.492 120.400 -0.124 0.000 2.834 1136 K HA 0.245 4.565 4.320 0.000 0.000 0.259 1136 K C 0.055 176.625 176.600 -0.049 0.000 1.158 1136 K CA -0.913 55.326 56.287 -0.079 0.000 1.068 1136 K CB 0.217 32.669 32.500 -0.081 0.000 1.324 1136 K HN 0.307 nan 8.250 nan 0.000 0.552 1137 N N 3.131 121.817 118.700 -0.024 0.000 2.454 1137 N HA 0.209 4.949 4.740 0.000 0.000 0.254 1137 N C -0.223 175.304 175.510 0.028 0.000 1.228 1137 N CA 0.172 53.224 53.050 0.004 0.000 0.900 1137 N CB 0.479 38.967 38.487 0.002 0.000 1.089 1137 N HN 0.593 nan 8.380 nan 0.000 0.449 1138 I N -1.911 118.690 120.570 0.052 0.000 2.619 1138 I HA 0.460 4.630 4.170 0.000 0.000 0.292 1138 I C -0.643 175.501 176.117 0.045 0.000 1.100 1138 I CA -1.192 60.142 61.300 0.057 0.000 1.043 1138 I CB 2.201 40.256 38.000 0.093 0.000 1.239 1138 I HN 0.172 nan 8.210 nan 0.000 0.420 1139 Q N 3.712 123.530 119.800 0.031 0.000 2.230 1139 Q HA 0.833 5.173 4.340 0.000 0.000 0.248 1139 Q C -0.570 175.440 176.000 0.017 0.000 0.915 1139 Q CA -0.129 55.686 55.803 0.020 0.000 0.900 1139 Q CB 1.952 30.698 28.738 0.014 0.000 1.229 1139 Q HN 1.046 nan 8.270 nan 0.000 0.439 1140 G N 0.765 109.570 108.800 0.008 0.000 2.759 1140 G HA2 0.525 4.485 3.960 0.000 0.000 0.297 1140 G HA3 0.525 4.485 3.960 0.000 0.000 0.297 1140 G C -0.381 174.515 174.900 -0.006 0.000 1.434 1140 G CA -0.286 44.815 45.100 0.001 0.000 0.980 1140 G HN 0.766 nan 8.290 nan 0.000 0.531 1141 G N 0.662 109.458 108.800 -0.006 0.000 3.056 1141 G HA2 0.229 4.189 3.960 0.000 0.000 0.175 1141 G HA3 0.229 4.189 3.960 0.000 0.000 0.175 1141 G C 1.495 176.388 174.900 -0.012 0.000 1.894 1141 G CA 1.040 46.136 45.100 -0.006 0.000 0.910 1141 G HN 0.753 nan 8.290 nan 0.000 0.462 1142 K N 0.091 120.487 120.400 -0.006 0.000 2.025 1142 K HA 0.026 4.346 4.320 0.000 0.000 0.207 1142 K C 1.226 177.813 176.600 -0.021 0.000 1.049 1142 K CA 1.679 57.961 56.287 -0.007 0.000 0.933 1142 K CB -0.685 31.816 32.500 0.001 0.000 0.714 1142 K HN 0.554 nan 8.250 nan 0.000 0.438 1143 T N -1.457 113.084 114.554 -0.022 0.000 2.907 1143 T HA 0.624 4.974 4.350 0.000 0.000 0.292 1143 T C -0.728 173.954 174.700 -0.030 0.000 1.043 1143 T CA -1.078 61.003 62.100 -0.033 0.000 1.003 1143 T CB 1.484 70.334 68.868 -0.030 0.000 1.084 1143 T HN -0.078 nan 8.240 nan 0.000 0.483 1144 L N 1.905 123.104 121.223 -0.041 0.000 2.325 1144 L HA 0.678 5.018 4.340 0.000 0.000 0.278 1144 L C 0.129 176.974 176.870 -0.042 0.000 1.023 1144 L CA -0.269 54.552 54.840 -0.032 0.000 0.811 1144 L CB 2.139 44.180 42.059 -0.029 0.000 1.249 1144 L HN 0.857 nan 8.230 nan 0.000 0.431 1145 S N 1.584 117.269 115.700 -0.025 0.000 2.552 1145 S HA 0.668 5.138 4.470 0.000 0.000 0.314 1145 S C -0.710 173.878 174.600 -0.020 0.000 1.099 1145 S CA -0.567 57.616 58.200 -0.028 0.000 1.070 1145 S CB 1.664 64.856 63.200 -0.014 0.000 0.998 1145 S HN 0.232 nan 8.310 nan 0.000 0.474 1146 V N 3.583 123.472 119.914 -0.041 0.000 2.284 1146 V HA 0.212 4.332 4.120 0.000 0.000 0.274 1146 V C 0.925 177.006 176.094 -0.021 0.000 1.023 1146 V CA -0.313 61.973 62.300 -0.023 0.000 0.808 1146 V CB 0.936 32.723 31.823 -0.059 0.000 1.035 1146 V HN 0.940 nan 8.190 nan 0.000 0.445 1147 S N 3.087 118.786 115.700 -0.002 0.000 2.356 1147 S HA -0.074 4.396 4.470 0.000 0.000 0.223 1147 S C 0.682 175.275 174.600 -0.011 0.000 1.032 1147 S CA 1.295 59.492 58.200 -0.004 0.000 1.005 1147 S CB -0.024 63.180 63.200 0.007 0.000 0.867 1147 S HN 0.799 nan 8.310 nan 0.000 0.449 1148 Q N 0.245 120.050 119.800 0.008 0.000 2.304 1148 Q HA 0.472 4.812 4.340 0.000 0.000 0.270 1148 Q C -1.545 174.483 176.000 0.046 0.000 1.035 1148 Q CA -0.511 55.301 55.803 0.014 0.000 0.781 1148 Q CB 1.894 30.644 28.738 0.020 0.000 1.261 1148 Q HN 0.122 nan 8.270 nan 0.000 0.444 1149 L N 1.247 122.501 121.223 0.051 0.000 2.490 1149 L HA 0.361 4.701 4.340 0.000 0.000 0.245 1149 L C 0.546 177.486 176.870 0.118 0.000 1.185 1149 L CA 0.309 55.204 54.840 0.093 0.000 0.813 1149 L CB 0.481 42.587 42.059 0.078 0.000 1.233 1149 L HN 0.609 nan 8.230 nan 0.000 0.489 1150 E N -0.843 119.426 120.200 0.116 0.000 2.447 1150 E HA 0.248 4.598 4.350 0.000 0.000 0.258 1150 E C 0.070 176.650 176.600 -0.034 0.000 0.916 1150 E CA -0.874 55.575 56.400 0.081 0.000 0.846 1150 E CB 1.018 30.749 29.700 0.051 0.000 1.517 1150 E HN 0.299 nan 8.360 nan 0.000 0.418 1151 L N 0.722 121.795 121.223 -0.250 0.000 2.341 1151 L HA -0.034 4.306 4.340 0.000 0.000 0.214 1151 L C 1.608 178.367 176.870 -0.184 0.000 1.115 1151 L CA 1.704 56.309 54.840 -0.392 0.000 0.820 1151 L CB -0.053 41.527 42.059 -0.798 0.000 0.944 1151 L HN 0.408 nan 8.230 nan 0.000 0.452 1152 Q N -0.748 118.981 119.800 -0.119 0.000 2.331 1152 Q HA -0.021 4.319 4.340 0.000 0.000 0.203 1152 Q C 1.026 176.999 176.000 -0.046 0.000 0.944 1152 Q CA 0.844 56.598 55.803 -0.083 0.000 0.892 1152 Q CB -0.055 28.635 28.738 -0.080 0.000 0.983 1152 Q HN 0.376 nan 8.270 nan 0.000 0.482 1153 D N -0.232 120.188 120.400 0.033 0.000 2.338 1153 D HA -0.002 4.638 4.640 0.000 0.000 0.239 1153 D C -0.285 176.195 176.300 0.300 0.000 1.095 1153 D CA 0.324 54.435 54.000 0.184 0.000 0.888 1153 D CB 0.083 41.122 40.800 0.399 0.000 0.899 1153 D HN -0.032 nan 8.370 nan 0.000 0.525 1154 S N -0.212 115.564 115.700 0.126 0.000 2.466 1154 S HA 0.559 5.029 4.470 0.000 0.000 0.313 1154 S C 0.476 175.127 174.600 0.085 0.000 1.078 1154 S CA -0.210 58.063 58.200 0.121 0.000 1.115 1154 S CB 0.157 63.381 63.200 0.040 0.000 1.006 1154 S HN 0.318 nan 8.310 nan 0.000 0.487 1155 G N 2.664 111.550 108.800 0.143 0.000 3.141 1155 G HA2 0.290 4.250 3.960 0.000 0.000 0.140 1155 G HA3 0.290 4.250 3.960 0.000 0.000 0.140 1155 G C -0.923 174.058 174.900 0.135 0.000 1.162 1155 G CA -0.302 44.847 45.100 0.080 0.000 1.485 1155 G HN 0.549 nan 8.290 nan 0.000 0.713 1156 T N 1.067 115.679 114.554 0.097 0.000 3.050 1156 T HA 0.490 4.840 4.350 0.000 0.000 0.310 1156 T C -1.581 173.191 174.700 0.120 0.000 0.978 1156 T CA -0.260 61.927 62.100 0.145 0.000 1.013 1156 T CB 1.373 70.282 68.868 0.069 0.000 1.000 1156 T HN 0.330 nan 8.240 nan 0.000 0.447 1157 W N 2.406 123.714 121.300 0.013 0.000 2.375 1157 W HA 0.572 5.232 4.660 0.000 0.000 0.336 1157 W C 0.558 177.096 176.519 0.032 0.000 1.160 1157 W CA -0.586 56.769 57.345 0.016 0.000 1.266 1157 W CB 0.890 30.357 29.460 0.011 0.000 1.195 1157 W HN 0.567 nan 8.180 nan 0.000 0.599 1158 T N -0.690 114.007 114.554 0.238 0.000 2.930 1158 T HA 0.496 4.846 4.350 0.000 0.000 0.313 1158 T C -1.101 173.708 174.700 0.183 0.000 1.019 1158 T CA -0.747 61.459 62.100 0.176 0.000 1.004 1158 T CB -0.103 68.819 68.868 0.090 0.000 0.987 1158 T HN 0.352 nan 8.240 nan 0.000 0.456 1159 c N 3.754 122.481 118.600 0.212 0.000 2.264 1159 c HA 0.719 5.289 4.570 0.000 0.000 0.324 1159 c C 0.758 174.979 174.090 0.219 0.000 1.267 1159 c CA -0.377 56.056 56.329 0.174 0.000 1.618 1159 c CB -0.005 42.566 42.510 0.103 0.000 2.278 1159 c HN 0.968 nan 8.230 nan 0.000 0.499 1160 T N 3.136 117.774 114.554 0.140 0.000 2.823 1160 T HA 0.514 4.864 4.350 0.000 0.000 0.279 1160 T C -0.162 174.577 174.700 0.065 0.000 0.998 1160 T CA -0.295 61.878 62.100 0.122 0.000 0.994 1160 T CB 1.317 70.223 68.868 0.062 0.000 0.960 1160 T HN 0.404 nan 8.240 nan 0.000 0.448 1161 V N 4.226 124.168 119.914 0.048 0.000 2.472 1161 V HA 0.508 4.628 4.120 0.000 0.000 0.290 1161 V C -0.194 175.836 176.094 -0.108 0.000 1.037 1161 V CA -0.852 61.398 62.300 -0.082 0.000 0.908 1161 V CB 1.606 33.296 31.823 -0.221 0.000 0.985 1161 V HN 0.715 nan 8.190 nan 0.000 0.454 1162 L N 4.383 125.540 121.223 -0.110 0.000 2.316 1162 L HA 0.686 5.026 4.340 0.000 0.000 0.280 1162 L C -0.659 176.166 176.870 -0.074 0.000 1.006 1162 L CA -0.241 54.558 54.840 -0.068 0.000 0.836 1162 L CB 1.479 43.519 42.059 -0.031 0.000 1.221 1162 L HN 0.794 nan 8.230 nan 0.000 0.418 1163 Q N 3.788 123.563 119.800 -0.042 0.000 2.305 1163 Q HA 0.378 4.718 4.340 0.000 0.000 0.271 1163 Q C -0.301 175.737 176.000 0.063 0.000 1.046 1163 Q CA -0.353 55.463 55.803 0.022 0.000 0.798 1163 Q CB 1.612 30.399 28.738 0.082 0.000 1.286 1163 Q HN 0.586 nan 8.270 nan 0.000 0.435 1164 N N 3.113 121.851 118.700 0.062 0.000 2.721 1164 N HA -0.257 4.483 4.740 0.000 0.000 0.249 1164 N C -1.006 174.530 175.510 0.044 0.000 1.072 1164 N CA 1.602 54.687 53.050 0.058 0.000 0.710 1164 N CB -1.009 37.524 38.487 0.075 0.000 0.993 1164 N HN 0.837 nan 8.380 nan 0.000 0.547 1165 Q N -3.822 115.996 119.800 0.031 0.000 2.489 1165 Q HA -0.271 4.069 4.340 0.000 0.000 0.259 1165 Q C 0.001 176.015 176.000 0.023 0.000 0.934 1165 Q CA 1.810 57.626 55.803 0.023 0.000 1.131 1165 Q CB -0.882 27.870 28.738 0.023 0.000 1.472 1165 Q HN 0.690 nan 8.270 nan 0.000 0.560 1166 K N 0.826 121.242 120.400 0.027 0.000 2.349 1166 K HA 0.651 4.971 4.320 0.000 0.000 0.243 1166 K C -1.059 175.550 176.600 0.015 0.000 1.058 1166 K CA -0.850 55.453 56.287 0.026 0.000 0.871 1166 K CB 1.239 33.764 32.500 0.042 0.000 1.337 1166 K HN 0.102 nan 8.250 nan 0.000 0.469 1167 K N -0.341 120.066 120.400 0.012 0.000 2.508 1167 K HA 0.593 4.913 4.320 0.000 0.000 0.260 1167 K C -1.813 174.785 176.600 -0.002 0.000 0.949 1167 K CA -0.985 55.301 56.287 -0.002 0.000 0.834 1167 K CB 2.228 34.727 32.500 -0.002 0.000 1.365 1167 K HN 0.274 nan 8.250 nan 0.000 0.437 1168 V N 0.777 120.684 119.914 -0.011 0.000 2.686 1168 V HA 0.400 4.520 4.120 0.000 0.000 0.306 1168 V C -1.407 174.641 176.094 -0.077 0.000 1.065 1168 V CA -0.361 61.909 62.300 -0.050 0.000 0.894 1168 V CB 1.635 33.446 31.823 -0.019 0.000 1.004 1168 V HN 0.990 nan 8.190 nan 0.000 0.424 1169 E N 5.494 125.595 120.200 -0.164 0.000 2.191 1169 E HA 0.547 4.897 4.350 0.000 0.000 0.278 1169 E C -1.745 174.693 176.600 -0.271 0.000 0.972 1169 E CA -0.551 55.787 56.400 -0.103 0.000 0.804 1169 E CB 1.380 31.050 29.700 -0.050 0.000 1.110 1169 E HN 0.629 nan 8.360 nan 0.000 0.394 1170 F N 2.487 122.454 119.950 0.028 0.000 2.538 1170 F HA 0.487 5.014 4.527 0.000 0.000 0.325 1170 F C 0.182 176.012 175.800 0.049 0.000 1.066 1170 F CA -0.852 57.170 58.000 0.037 0.000 0.946 1170 F CB 2.001 41.023 39.000 0.036 0.000 1.199 1170 F HN 0.235 nan 8.300 nan 0.000 0.473 1171 K N 3.316 123.856 120.400 0.233 0.000 2.507 1171 K HA 0.618 4.938 4.320 0.000 0.000 0.252 1171 K C -1.396 175.304 176.600 0.166 0.000 0.943 1171 K CA -0.453 55.937 56.287 0.171 0.000 0.808 1171 K CB 2.220 34.782 32.500 0.103 0.000 1.142 1171 K HN 0.502 nan 8.250 nan 0.000 0.426 1172 I N 1.462 122.138 120.570 0.176 0.000 2.474 1172 I HA 0.162 4.332 4.170 0.000 0.000 0.294 1172 I C -0.327 175.875 176.117 0.142 0.000 1.005 1172 I CA -0.734 60.643 61.300 0.128 0.000 1.113 1172 I CB 1.723 39.765 38.000 0.069 0.000 1.289 1172 I HN 0.477 nan 8.210 nan 0.000 0.436 1173 D N 7.392 127.847 120.400 0.092 0.000 2.468 1173 D HA 0.228 4.868 4.640 0.000 0.000 0.218 1173 D C -0.453 175.889 176.300 0.071 0.000 1.155 1173 D CA -0.288 53.767 54.000 0.091 0.000 0.924 1173 D CB 0.592 41.429 40.800 0.061 0.000 1.029 1173 D HN 0.161 nan 8.370 nan 0.000 0.515 1174 I N 3.675 124.316 120.570 0.119 0.000 2.365 1174 I HA 0.191 4.361 4.170 0.000 0.000 0.291 1174 I C 0.208 176.375 176.117 0.085 0.000 1.004 1174 I CA -0.648 60.690 61.300 0.063 0.000 1.311 1174 I CB 1.551 39.568 38.000 0.028 0.000 1.401 1174 I HN 0.059 nan 8.210 nan 0.000 0.491 1175 V N 7.237 127.176 119.914 0.040 0.000 2.495 1175 V HA 0.326 4.446 4.120 0.000 0.000 0.298 1175 V C 0.012 176.129 176.094 0.038 0.000 1.031 1175 V CA -0.916 61.408 62.300 0.042 0.000 0.871 1175 V CB 2.393 34.233 31.823 0.029 0.000 0.988 1175 V HN 0.478 nan 8.190 nan 0.000 0.432 1176 V N 6.189 126.131 119.914 0.046 0.000 2.498 1176 V HA 0.309 4.429 4.120 0.000 0.000 0.279 1176 V C 0.440 176.574 176.094 0.066 0.000 1.048 1176 V CA 0.326 62.658 62.300 0.054 0.000 0.967 1176 V CB 1.360 33.208 31.823 0.041 0.000 0.988 1176 V HN 0.801 nan 8.190 nan 0.000 0.473 1177 L N 6.488 127.755 121.223 0.073 0.000 2.467 1177 L HA 0.636 4.976 4.340 0.000 0.000 0.213 1177 L C 0.771 177.707 176.870 0.109 0.000 1.053 1177 L CA 1.379 56.263 54.840 0.073 0.000 0.847 1177 L CB -0.175 41.908 42.059 0.039 0.000 1.075 1177 L HN 0.792 nan 8.230 nan 0.000 0.479 1178 A N -0.463 122.433 122.820 0.126 0.000 2.572 1178 A HA 0.729 5.049 4.320 0.000 0.000 0.295 1178 A C -1.734 175.991 177.584 0.235 0.000 1.072 1178 A CA -0.369 51.747 52.037 0.131 0.000 0.691 1178 A CB 1.287 20.294 19.000 0.013 0.000 1.291 1178 A HN 0.091 nan 8.150 nan 0.000 0.404 1179 F N -0.524 119.422 119.950 -0.008 0.000 2.623 1179 F HA 0.570 5.097 4.527 0.000 0.000 0.323 1179 F C -0.673 175.125 175.800 -0.003 0.000 1.158 1179 F CA -0.669 57.329 58.000 -0.003 0.000 1.030 1179 F CB 1.265 40.270 39.000 0.008 0.000 1.280 1179 F HN 0.665 nan 8.300 nan 0.000 0.474 1180 Q N 3.869 123.648 119.800 -0.035 0.000 2.244 1180 Q HA 0.113 4.453 4.340 0.000 0.000 0.278 1180 Q C -0.253 175.712 176.000 -0.058 0.000 1.093 1180 Q CA -0.184 55.561 55.803 -0.097 0.000 0.916 1180 Q CB 0.726 29.452 28.738 -0.020 0.000 1.159 1180 Q HN 0.652 nan 8.270 nan 0.000 0.384 1181 K N 2.745 123.042 120.400 -0.170 0.000 2.382 1181 K HA 0.209 4.529 4.320 0.000 0.000 0.275 1181 K C -0.472 176.142 176.600 0.022 0.000 1.009 1181 K CA 0.472 56.730 56.287 -0.049 0.000 0.970 1181 K CB 0.773 33.211 32.500 -0.104 0.000 0.934 1181 K HN 0.654 nan 8.250 nan 0.000 0.479 1182 A N 2.442 125.305 122.820 0.071 0.000 3.155 1182 A HA 0.435 4.755 4.320 0.000 0.000 0.170 1182 A C -0.103 177.500 177.584 0.031 0.000 2.084 1182 A CA 0.160 52.227 52.037 0.051 0.000 1.019 1182 A CB -0.356 18.682 19.000 0.063 0.000 1.912 1182 A HN 0.730 nan 8.150 nan 0.000 0.816 1183 S N 0.000 115.717 115.700 0.029 0.000 2.498 1183 S HA 0.000 4.470 4.470 0.000 0.000 0.327 1183 S CA 0.000 58.212 58.200 0.020 0.000 1.107 1183 S CB 0.000 63.209 63.200 0.016 0.000 0.593 1183 S HN 0.000 nan 8.310 nan 0.000 0.517