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 1wc4_1_B DATA FIRST_RESID 1004 DATA SEQUENCE MRPEPRLITI LFSDIVGFTR MSNALQSQGV AELLNEYLGE MTRAVFENQG DATA SEQUENCE TVDKFVGDAI MALYGAPEEM SPSEQVRRAI ATARQMLVAL EKLNQGWQER DATA SEQUENCE GLVGRXXVPP VRFRCGIHQG MAVVGLFGSQ ERSDFTAIGP SVNIAARLQE DATA SEQUENCE ATAPNSIMVS AMVAQYVPDE EIIKREFLEL KGIDEPVMTC VINPNMLN 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 1004 M HA 0.000 nan 4.480 nan 0.000 0.227 1004 M C 0.000 176.339 176.300 0.064 0.000 1.140 1004 M CA 0.000 55.306 55.300 0.010 0.000 0.988 1004 M CB 0.000 32.584 32.600 -0.027 0.000 1.302 1005 R N 4.267 124.769 120.500 0.003 0.000 2.485 1005 R HA 0.122 4.462 4.340 0.000 0.000 0.304 1005 R C -2.529 173.751 176.300 -0.034 0.000 0.934 1005 R CA -0.409 55.669 56.100 -0.036 0.000 1.102 1005 R CB -1.242 29.036 30.300 -0.037 0.000 0.906 1005 R HN 0.067 nan 8.270 nan 0.000 0.407 1006 P HA -0.123 nan 4.420 nan 0.000 0.259 1006 P C -1.020 176.268 177.300 -0.020 0.000 1.163 1006 P CA 0.557 63.577 63.100 -0.134 0.000 0.760 1006 P CB 0.372 31.808 31.700 -0.439 0.000 0.762 1007 E N 3.987 124.216 120.200 0.047 0.000 2.392 1007 E HA 0.492 4.842 4.350 0.000 0.000 0.279 1007 E C -3.083 173.556 176.600 0.066 0.000 0.964 1007 E CA -2.730 53.700 56.400 0.050 0.000 0.777 1007 E CB 1.779 31.505 29.700 0.043 0.000 1.249 1007 E HN 0.159 nan 8.360 nan 0.000 0.449 1008 P HA 0.140 nan 4.420 nan 0.000 0.276 1008 P C -1.002 176.324 177.300 0.042 0.000 1.264 1008 P CA -0.098 63.032 63.100 0.048 0.000 0.769 1008 P CB 0.833 32.557 31.700 0.041 0.000 0.840 1009 R N 3.255 123.779 120.500 0.040 0.000 2.799 1009 R HA 0.543 4.883 4.340 0.000 0.000 0.270 1009 R C -1.545 174.769 176.300 0.024 0.000 1.010 1009 R CA -1.100 55.022 56.100 0.036 0.000 0.916 1009 R CB 1.343 31.672 30.300 0.049 0.000 1.228 1009 R HN 0.285 nan 8.270 nan 0.000 0.469 1010 L N 5.227 126.461 121.223 0.019 0.000 2.260 1010 L HA 0.499 4.840 4.340 0.000 0.000 0.289 1010 L C -0.699 176.172 176.870 0.002 0.000 1.057 1010 L CA -0.103 54.740 54.840 0.005 0.000 0.811 1010 L CB 0.686 42.749 42.059 0.007 0.000 1.184 1010 L HN 0.619 nan 8.230 nan 0.000 0.429 1011 I N 0.338 120.900 120.570 -0.012 0.000 3.264 1011 I HA 0.665 4.835 4.170 0.000 0.000 0.315 1011 I C -0.824 175.278 176.117 -0.026 0.000 1.154 1011 I CA -0.705 60.595 61.300 -0.000 0.000 0.962 1011 I CB 2.474 40.481 38.000 0.012 0.000 1.265 1011 I HN 0.338 nan 8.210 nan 0.000 0.463 1012 T N 3.371 117.938 114.554 0.021 0.000 2.833 1012 T HA 0.632 4.983 4.350 0.000 0.000 0.297 1012 T C -0.447 174.299 174.700 0.077 0.000 1.015 1012 T CA -0.134 61.970 62.100 0.006 0.000 0.963 1012 T CB 0.807 69.662 68.868 -0.022 0.000 0.955 1012 T HN 0.309 nan 8.240 nan 0.000 0.449 1013 I N 3.484 124.058 120.570 0.007 0.000 2.385 1013 I HA 0.482 4.653 4.170 0.000 0.000 0.294 1013 I C -0.229 175.845 176.117 -0.072 0.000 0.988 1013 I CA -0.608 60.655 61.300 -0.062 0.000 1.265 1013 I CB 1.217 39.138 38.000 -0.133 0.000 1.388 1013 I HN 0.450 nan 8.210 nan 0.000 0.480 1014 L N 6.477 127.619 121.223 -0.135 0.000 2.381 1014 L HA 0.609 4.949 4.340 0.000 0.000 0.274 1014 L C -1.635 175.097 176.870 -0.229 0.000 0.988 1014 L CA -0.361 54.439 54.840 -0.066 0.000 0.824 1014 L CB 1.009 43.143 42.059 0.125 0.000 1.263 1014 L HN 0.419 nan 8.230 nan 0.000 0.410 1015 F N 2.873 122.852 119.950 0.047 0.000 2.495 1015 F HA 0.550 5.077 4.527 0.000 0.000 0.327 1015 F C 0.034 175.809 175.800 -0.042 0.000 1.103 1015 F CA -0.557 57.450 58.000 0.012 0.000 0.949 1015 F CB 2.410 41.406 39.000 -0.008 0.000 1.142 1015 F HN 0.469 nan 8.300 nan 0.000 0.457 1016 S N 1.782 117.572 115.700 0.149 0.000 2.677 1016 S HA 0.531 5.002 4.470 0.000 0.000 0.283 1016 S C -1.587 172.992 174.600 -0.034 0.000 1.159 1016 S CA -0.758 57.382 58.200 -0.101 0.000 1.001 1016 S CB 1.752 64.926 63.200 -0.044 0.000 1.032 1016 S HN 0.677 nan 8.310 nan 0.000 0.487 1017 D N 2.239 122.547 120.400 -0.153 0.000 2.490 1017 D HA 0.719 5.359 4.640 0.000 0.000 0.232 1017 D C -0.206 176.039 176.300 -0.090 0.000 1.053 1017 D CA -0.946 53.021 54.000 -0.056 0.000 0.914 1017 D CB 1.574 42.336 40.800 -0.062 0.000 1.431 1017 D HN 0.755 nan 8.370 nan 0.000 0.483 1018 I N -0.812 119.717 120.570 -0.069 0.000 2.797 1018 I HA 0.736 4.907 4.170 0.000 0.000 0.307 1018 I C -1.021 175.071 176.117 -0.041 0.000 1.033 1018 I CA -1.254 60.006 61.300 -0.066 0.000 1.071 1018 I CB 2.041 39.924 38.000 -0.195 0.000 1.255 1018 I HN 0.132 nan 8.210 nan 0.000 0.445 1019 V N 2.709 122.624 119.914 0.001 0.000 2.482 1019 V HA 0.746 4.866 4.120 0.000 0.000 0.295 1019 V C 0.568 176.683 176.094 0.035 0.000 1.026 1019 V CA 0.253 62.563 62.300 0.017 0.000 0.856 1019 V CB 0.503 32.334 31.823 0.012 0.000 1.001 1019 V HN 1.252 nan 8.190 nan 0.000 0.424 1020 G N 3.238 112.063 108.800 0.042 0.000 2.421 1020 G HA2 -0.239 3.721 3.960 0.000 0.000 0.188 1020 G HA3 -0.239 3.721 3.960 0.000 0.000 0.188 1020 G C 0.414 175.328 174.900 0.024 0.000 1.001 1020 G CA 0.278 45.395 45.100 0.028 0.000 0.693 1020 G HN 0.631 nan 8.290 nan 0.000 0.479 1021 F N 2.635 122.510 119.950 -0.125 0.000 1.990 1021 F HA -0.058 4.469 4.527 0.000 0.000 0.297 1021 F C 2.713 178.432 175.800 -0.136 0.000 1.199 1021 F CA 3.355 61.252 58.000 -0.173 0.000 1.184 1021 F CB -0.941 37.947 39.000 -0.187 0.000 0.956 1021 F HN 0.161 nan 8.300 nan 0.000 0.503 1022 T N 1.419 115.903 114.554 -0.117 0.000 2.515 1022 T HA -0.406 3.944 4.350 0.000 0.000 0.246 1022 T C 1.968 176.515 174.700 -0.255 0.000 1.268 1022 T CA 2.783 64.751 62.100 -0.220 0.000 1.136 1022 T CB -0.720 68.124 68.868 -0.040 0.000 0.847 1022 T HN 0.331 nan 8.240 nan 0.000 0.442 1023 R N 0.984 121.395 120.500 -0.148 0.000 2.103 1023 R HA -0.121 4.219 4.340 0.000 0.000 0.242 1023 R C 2.787 178.990 176.300 -0.162 0.000 1.142 1023 R CA 2.012 58.036 56.100 -0.126 0.000 0.960 1023 R CB -0.577 29.679 30.300 -0.073 0.000 0.858 1023 R HN 0.678 nan 8.270 nan 0.000 0.439 1024 M N -0.120 119.358 119.600 -0.202 0.000 2.132 1024 M HA -0.042 4.439 4.480 0.000 0.000 0.263 1024 M C 2.086 178.216 176.300 -0.283 0.000 1.065 1024 M CA 2.250 57.423 55.300 -0.212 0.000 1.122 1024 M CB -0.364 32.108 32.600 -0.213 0.000 1.365 1024 M HN 0.005 nan 8.290 nan 0.000 0.411 1025 S N 0.065 115.505 115.700 -0.434 0.000 2.561 1025 S HA 0.005 4.475 4.470 0.000 0.000 0.225 1025 S C 1.452 175.881 174.600 -0.286 0.000 0.977 1025 S CA 0.525 58.469 58.200 -0.426 0.000 0.926 1025 S CB -0.829 61.967 63.200 -0.674 0.000 0.769 1025 S HN 0.495 nan 8.310 nan 0.000 0.533 1026 N N 2.529 121.085 118.700 -0.240 0.000 2.242 1026 N HA -0.105 4.635 4.740 0.000 0.000 0.191 1026 N C 1.671 177.108 175.510 -0.123 0.000 1.005 1026 N CA 1.560 54.515 53.050 -0.158 0.000 0.877 1026 N CB -0.600 37.814 38.487 -0.123 0.000 0.983 1026 N HN 0.714 nan 8.380 nan 0.000 0.439 1027 A N 0.490 123.235 122.820 -0.126 0.000 1.887 1027 A HA 0.139 4.459 4.320 0.000 0.000 0.212 1027 A C 0.919 178.448 177.584 -0.092 0.000 1.198 1027 A CA 0.057 52.038 52.037 -0.094 0.000 0.628 1027 A CB -0.302 18.648 19.000 -0.084 0.000 0.847 1027 A HN 0.181 nan 8.150 nan 0.000 0.449 1028 L N 1.764 122.917 121.223 -0.118 0.000 2.418 1028 L HA 0.129 4.469 4.340 0.000 0.000 0.274 1028 L C -0.084 176.731 176.870 -0.091 0.000 1.135 1028 L CA -0.655 54.123 54.840 -0.104 0.000 0.870 1028 L CB 0.110 42.093 42.059 -0.127 0.000 1.154 1028 L HN 0.318 nan 8.230 nan 0.000 0.462 1029 Q N 2.176 121.939 119.800 -0.062 0.000 2.310 1029 Q HA -0.073 4.267 4.340 0.000 0.000 0.315 1029 Q C 1.561 177.530 176.000 -0.052 0.000 1.081 1029 Q CA 0.739 56.513 55.803 -0.048 0.000 0.981 1029 Q CB 0.714 29.433 28.738 -0.032 0.000 1.184 1029 Q HN 0.946 nan 8.270 nan 0.000 0.389 1030 S N 2.701 118.373 115.700 -0.046 0.000 2.457 1030 S HA -0.414 4.056 4.470 0.000 0.000 0.269 1030 S C 1.578 176.161 174.600 -0.029 0.000 1.139 1030 S CA 1.874 60.052 58.200 -0.037 0.000 1.176 1030 S CB -0.355 62.834 63.200 -0.017 0.000 1.088 1030 S HN 0.652 nan 8.310 nan 0.000 0.443 1031 Q N 2.012 121.801 119.800 -0.019 0.000 2.142 1031 Q HA -0.115 4.225 4.340 0.000 0.000 0.213 1031 Q C 2.256 178.248 176.000 -0.014 0.000 1.004 1031 Q CA 2.378 58.176 55.803 -0.009 0.000 0.883 1031 Q CB -1.394 27.340 28.738 -0.006 0.000 0.939 1031 Q HN 0.715 nan 8.270 nan 0.000 0.413 1032 G N -1.252 107.527 108.800 -0.035 0.000 2.403 1032 G HA2 -0.152 3.809 3.960 0.000 0.000 0.216 1032 G HA3 -0.152 3.809 3.960 0.000 0.000 0.216 1032 G C 1.471 176.328 174.900 -0.072 0.000 1.154 1032 G CA 0.838 45.909 45.100 -0.049 0.000 0.784 1032 G HN 0.312 nan 8.290 nan 0.000 0.538 1033 V N 1.755 121.613 119.914 -0.093 0.000 2.324 1033 V HA -0.210 3.911 4.120 0.000 0.000 0.250 1033 V C 3.334 179.435 176.094 0.013 0.000 1.060 1033 V CA 2.138 64.366 62.300 -0.121 0.000 1.042 1033 V CB -0.980 30.760 31.823 -0.138 0.000 0.650 1033 V HN 0.471 nan 8.190 nan 0.000 0.450 1034 A N -0.611 122.226 122.820 0.029 0.000 1.902 1034 A HA -0.246 4.075 4.320 0.000 0.000 0.217 1034 A C 2.205 179.826 177.584 0.063 0.000 1.181 1034 A CA 1.872 53.946 52.037 0.062 0.000 0.623 1034 A CB -0.501 18.524 19.000 0.042 0.000 0.818 1034 A HN 0.616 nan 8.150 nan 0.000 0.443 1035 E N -0.274 119.949 120.200 0.038 0.000 2.085 1035 E HA -0.195 4.155 4.350 0.000 0.000 0.194 1035 E C 2.004 178.650 176.600 0.075 0.000 0.994 1035 E CA 1.327 57.759 56.400 0.054 0.000 0.801 1035 E CB -0.318 29.405 29.700 0.039 0.000 0.743 1035 E HN 0.646 nan 8.360 nan 0.000 0.453 1036 L N 0.361 121.592 121.223 0.013 0.000 1.994 1036 L HA -0.213 4.127 4.340 0.000 0.000 0.208 1036 L C 2.599 179.550 176.870 0.134 0.000 1.071 1036 L CA 0.585 55.395 54.840 -0.050 0.000 0.745 1036 L CB -0.469 41.413 42.059 -0.294 0.000 0.892 1036 L HN 0.186 nan 8.230 nan 0.000 0.431 1037 L N 0.363 121.719 121.223 0.222 0.000 2.013 1037 L HA -0.256 4.085 4.340 0.000 0.000 0.212 1037 L C 2.344 179.276 176.870 0.104 0.000 1.073 1037 L CA 1.901 56.829 54.840 0.146 0.000 0.753 1037 L CB -0.911 41.224 42.059 0.126 0.000 0.890 1037 L HN 0.292 nan 8.230 nan 0.000 0.432 1038 N N -0.263 118.485 118.700 0.081 0.000 2.084 1038 N HA -0.227 4.513 4.740 0.000 0.000 0.190 1038 N C 1.761 177.316 175.510 0.076 0.000 1.030 1038 N CA 1.524 54.597 53.050 0.038 0.000 0.849 1038 N CB -0.333 38.183 38.487 0.048 0.000 1.012 1038 N HN 0.548 nan 8.380 nan 0.000 0.423 1039 E N 0.177 120.476 120.200 0.166 0.000 2.026 1039 E HA -0.286 4.064 4.350 0.000 0.000 0.206 1039 E C 1.886 178.634 176.600 0.247 0.000 1.028 1039 E CA 1.409 57.949 56.400 0.233 0.000 0.845 1039 E CB -0.296 29.646 29.700 0.404 0.000 0.772 1039 E HN 0.331 nan 8.360 nan 0.000 0.462 1040 Y N 1.285 121.722 120.300 0.229 0.000 1.956 1040 Y HA -0.327 4.223 4.550 0.000 0.000 0.258 1040 Y C 2.172 178.074 175.900 0.003 0.000 1.152 1040 Y CA 2.374 60.577 58.100 0.170 0.000 1.093 1040 Y CB -0.965 37.574 38.460 0.132 0.000 0.945 1040 Y HN 0.116 nan 8.280 nan 0.000 0.488 1041 L N 0.115 121.113 121.223 -0.374 0.000 2.103 1041 L HA -0.316 4.024 4.340 0.000 0.000 0.215 1041 L C 2.705 179.368 176.870 -0.345 0.000 1.080 1041 L CA 1.544 56.021 54.840 -0.606 0.000 0.764 1041 L CB -1.469 40.223 42.059 -0.612 0.000 0.890 1041 L HN 0.562 nan 8.230 nan 0.000 0.435 1042 G N -0.860 107.846 108.800 -0.157 0.000 2.418 1042 G HA2 -0.213 3.748 3.960 0.000 0.000 0.217 1042 G HA3 -0.213 3.748 3.960 0.000 0.000 0.217 1042 G C 1.479 176.325 174.900 -0.090 0.000 1.158 1042 G CA 0.440 45.495 45.100 -0.075 0.000 0.771 1042 G HN 0.278 nan 8.290 nan 0.000 0.545 1043 E N 0.354 120.497 120.200 -0.096 0.000 2.001 1043 E HA -0.085 4.265 4.350 0.000 0.000 0.193 1043 E C 2.803 179.320 176.600 -0.138 0.000 0.994 1043 E CA 0.751 57.099 56.400 -0.086 0.000 0.815 1043 E CB -0.517 29.158 29.700 -0.041 0.000 0.770 1043 E HN 0.205 nan 8.360 nan 0.000 0.453 1044 M N 0.786 120.241 119.600 -0.243 0.000 2.128 1044 M HA -0.191 4.289 4.480 0.000 0.000 0.253 1044 M C 2.256 178.458 176.300 -0.164 0.000 1.079 1044 M CA 1.689 56.860 55.300 -0.215 0.000 1.082 1044 M CB -2.014 30.350 32.600 -0.393 0.000 1.335 1044 M HN 0.074 nan 8.290 nan 0.000 0.401 1045 T N -0.407 114.027 114.554 -0.199 0.000 2.746 1045 T HA -0.170 4.180 4.350 0.000 0.000 0.267 1045 T C 1.955 176.478 174.700 -0.296 0.000 1.039 1045 T CA 1.649 63.582 62.100 -0.278 0.000 1.142 1045 T CB -0.276 68.452 68.868 -0.234 0.000 0.866 1045 T HN 0.388 nan 8.240 nan 0.000 0.444 1046 R N 0.852 121.270 120.500 -0.136 0.000 2.091 1046 R HA -0.062 4.279 4.340 0.000 0.000 0.238 1046 R C 2.580 178.878 176.300 -0.003 0.000 1.136 1046 R CA 1.451 57.531 56.100 -0.034 0.000 0.959 1046 R CB -0.437 29.855 30.300 -0.013 0.000 0.856 1046 R HN 0.383 nan 8.270 nan 0.000 0.437 1047 A N -0.126 122.680 122.820 -0.024 0.000 1.972 1047 A HA -0.079 4.242 4.320 0.000 0.000 0.219 1047 A C 2.157 179.773 177.584 0.053 0.000 1.169 1047 A CA 1.395 53.441 52.037 0.015 0.000 0.635 1047 A CB -0.220 18.784 19.000 0.007 0.000 0.810 1047 A HN 0.235 nan 8.150 nan 0.000 0.446 1048 V N -1.411 118.506 119.914 0.006 0.000 2.346 1048 V HA -0.149 3.971 4.120 0.000 0.000 0.244 1048 V C 2.247 178.429 176.094 0.146 0.000 1.037 1048 V CA 1.574 63.897 62.300 0.037 0.000 1.029 1048 V CB -0.885 30.871 31.823 -0.112 0.000 0.663 1048 V HN 0.653 nan 8.190 nan 0.000 0.454 1049 F N 0.265 120.217 119.950 0.003 0.000 2.186 1049 F HA -0.135 4.393 4.527 0.000 0.000 0.299 1049 F C 2.553 178.354 175.800 0.003 0.000 1.090 1049 F CA 1.034 59.027 58.000 -0.011 0.000 1.307 1049 F CB -0.018 38.976 39.000 -0.010 0.000 1.019 1049 F HN 0.223 nan 8.300 nan 0.000 0.489 1050 E N -0.067 120.260 120.200 0.212 0.000 2.274 1050 E HA -0.128 4.222 4.350 0.000 0.000 0.194 1050 E C 0.830 177.493 176.600 0.106 0.000 0.996 1050 E CA 0.442 56.915 56.400 0.122 0.000 0.840 1050 E CB -0.065 29.686 29.700 0.085 0.000 0.772 1050 E HN 0.348 nan 8.360 nan 0.000 0.491 1051 N N 0.612 119.395 118.700 0.138 0.000 2.273 1051 N HA 0.015 4.755 4.740 0.000 0.000 0.231 1051 N C -0.424 175.194 175.510 0.179 0.000 1.134 1051 N CA 0.147 53.286 53.050 0.148 0.000 0.856 1051 N CB 1.040 39.632 38.487 0.175 0.000 1.068 1051 N HN -0.016 nan 8.380 nan 0.000 0.510 1052 Q N -1.301 118.578 119.800 0.132 0.000 2.406 1052 Q HA -0.150 4.190 4.340 0.000 0.000 0.236 1052 Q C 0.631 176.651 176.000 0.033 0.000 0.799 1052 Q CA 1.208 57.059 55.803 0.080 0.000 1.286 1052 Q CB -1.819 26.953 28.738 0.058 0.000 1.615 1052 Q HN 0.498 nan 8.270 nan 0.000 0.621 1053 G N -0.927 107.869 108.800 -0.005 0.000 2.616 1053 G HA2 0.490 4.450 3.960 0.000 0.000 0.268 1053 G HA3 0.490 4.450 3.960 0.000 0.000 0.268 1053 G C -0.314 174.480 174.900 -0.176 0.000 1.213 1053 G CA 0.055 44.892 45.100 -0.438 0.000 0.926 1053 G HN 0.048 nan 8.290 nan 0.000 0.523 1054 T N 0.082 114.465 114.554 -0.286 0.000 2.771 1054 T HA 0.361 4.712 4.350 0.000 0.000 0.281 1054 T C -0.048 174.610 174.700 -0.070 0.000 0.982 1054 T CA -0.279 61.792 62.100 -0.048 0.000 0.978 1054 T CB 1.667 70.524 68.868 -0.019 0.000 0.930 1054 T HN 0.243 nan 8.240 nan 0.000 0.447 1055 V N 4.610 124.526 119.914 0.004 0.000 2.339 1055 V HA 0.075 4.195 4.120 0.000 0.000 0.261 1055 V C 1.486 177.508 176.094 -0.121 0.000 1.058 1055 V CA -0.235 61.987 62.300 -0.130 0.000 0.897 1055 V CB 0.660 32.322 31.823 -0.268 0.000 1.052 1055 V HN 0.943 nan 8.190 nan 0.000 0.480 1056 D N 4.948 125.286 120.400 -0.104 0.000 2.095 1056 D HA -0.096 4.544 4.640 0.000 0.000 0.192 1056 D C 0.821 177.039 176.300 -0.136 0.000 0.990 1056 D CA 1.672 55.631 54.000 -0.069 0.000 0.836 1056 D CB 0.546 41.288 40.800 -0.096 0.000 0.979 1056 D HN 0.721 nan 8.370 nan 0.000 0.447 1057 K N -2.240 118.058 120.400 -0.170 0.000 2.556 1057 K HA 0.428 4.748 4.320 0.000 0.000 0.289 1057 K C -1.364 175.155 176.600 -0.135 0.000 1.040 1057 K CA -0.863 55.292 56.287 -0.220 0.000 0.894 1057 K CB 0.661 33.129 32.500 -0.054 0.000 1.547 1057 K HN -0.034 nan 8.250 nan 0.000 0.417 1058 F N 0.799 120.763 119.950 0.023 0.000 2.493 1058 F HA 0.442 4.969 4.527 0.000 0.000 0.329 1058 F C -0.588 175.231 175.800 0.032 0.000 1.126 1058 F CA -1.345 56.667 58.000 0.020 0.000 0.937 1058 F CB 2.513 41.513 39.000 -0.001 0.000 1.146 1058 F HN 0.055 nan 8.300 nan 0.000 0.442 1059 V N 4.016 124.070 119.914 0.234 0.000 2.235 1059 V HA 0.470 4.590 4.120 0.000 0.000 0.266 1059 V C 0.583 176.728 176.094 0.085 0.000 1.055 1059 V CA 0.172 62.550 62.300 0.130 0.000 0.844 1059 V CB 0.111 31.992 31.823 0.097 0.000 1.097 1059 V HN 1.149 nan 8.190 nan 0.000 0.453 1060 G N 4.428 113.272 108.800 0.072 0.000 2.595 1060 G HA2 -0.316 3.644 3.960 0.000 0.000 0.297 1060 G HA3 -0.316 3.644 3.960 0.000 0.000 0.297 1060 G C 0.610 175.470 174.900 -0.066 0.000 1.181 1060 G CA 0.516 45.618 45.100 0.003 0.000 0.963 1060 G HN 0.764 nan 8.290 nan 0.000 0.541 1061 D N 1.904 122.234 120.400 -0.116 0.000 2.340 1061 D HA 0.534 5.175 4.640 0.000 0.000 0.217 1061 D C 0.950 177.288 176.300 0.064 0.000 1.081 1061 D CA 0.955 54.863 54.000 -0.153 0.000 0.842 1061 D CB -0.037 40.505 40.800 -0.430 0.000 0.934 1061 D HN 1.057 nan 8.370 nan 0.000 0.511 1062 A N 0.447 123.311 122.820 0.073 0.000 2.306 1062 A HA 0.579 4.899 4.320 0.000 0.000 0.314 1062 A C -0.696 177.018 177.584 0.216 0.000 1.164 1062 A CA -0.602 51.516 52.037 0.136 0.000 0.822 1062 A CB 0.740 19.799 19.000 0.099 0.000 1.130 1062 A HN 0.109 nan 8.150 nan 0.000 0.496 1063 I N 1.753 122.466 120.570 0.237 0.000 2.406 1063 I HA 0.419 4.589 4.170 0.000 0.000 0.290 1063 I C -0.042 176.205 176.117 0.217 0.000 0.999 1063 I CA -0.099 61.362 61.300 0.269 0.000 1.124 1063 I CB 1.786 39.896 38.000 0.184 0.000 1.289 1063 I HN 0.760 nan 8.210 nan 0.000 0.441 1064 M N 5.934 125.619 119.600 0.141 0.000 2.227 1064 M HA 0.867 5.347 4.480 0.000 0.000 0.335 1064 M C -1.232 174.987 176.300 -0.136 0.000 1.053 1064 M CA -0.321 54.924 55.300 -0.091 0.000 0.973 1064 M CB 1.311 33.886 32.600 -0.043 0.000 1.623 1064 M HN 0.736 nan 8.290 nan 0.000 0.434 1065 A N 5.674 128.379 122.820 -0.191 0.000 2.414 1065 A HA 0.831 5.151 4.320 0.000 0.000 0.306 1065 A C -1.700 175.778 177.584 -0.176 0.000 1.054 1065 A CA -0.775 51.170 52.037 -0.154 0.000 0.724 1065 A CB 1.478 20.435 19.000 -0.071 0.000 1.267 1065 A HN 0.894 nan 8.150 nan 0.000 0.418 1066 L N 0.737 121.810 121.223 -0.251 0.000 2.322 1066 L HA 0.640 4.980 4.340 0.000 0.000 0.269 1066 L C -1.429 175.167 176.870 -0.457 0.000 1.012 1066 L CA -0.730 53.996 54.840 -0.189 0.000 0.815 1066 L CB 1.749 43.760 42.059 -0.081 0.000 1.295 1066 L HN 0.749 nan 8.230 nan 0.000 0.438 1067 Y N -0.221 120.067 120.300 -0.020 0.000 2.315 1067 Y HA 0.508 5.059 4.550 0.000 0.000 0.324 1067 Y C 0.612 176.502 175.900 -0.016 0.000 1.062 1067 Y CA -0.438 57.653 58.100 -0.016 0.000 1.159 1067 Y CB 1.970 40.405 38.460 -0.041 0.000 1.145 1067 Y HN 0.727 nan 8.280 nan 0.000 0.442 1068 G N 1.466 110.316 108.800 0.082 0.000 2.148 1068 G HA2 0.281 4.242 3.960 0.000 0.000 0.157 1068 G HA3 0.281 4.242 3.960 0.000 0.000 0.157 1068 G C -0.410 174.531 174.900 0.069 0.000 1.012 1068 G CA -0.210 44.927 45.100 0.063 0.000 0.677 1068 G HN 1.338 nan 8.290 nan 0.000 0.506 1069 A N -0.517 122.355 122.820 0.086 0.000 2.573 1069 A HA 0.826 5.146 4.320 0.000 0.000 0.299 1069 A C -1.617 176.098 177.584 0.217 0.000 1.060 1069 A CA 0.019 52.165 52.037 0.181 0.000 0.736 1069 A CB 1.039 20.191 19.000 0.254 0.000 1.280 1069 A HN 0.158 nan 8.150 nan 0.000 0.401 1070 P HA -0.082 nan 4.420 nan 0.000 0.221 1070 P C 0.308 177.596 177.300 -0.019 0.000 1.150 1070 P CA 0.962 64.034 63.100 -0.046 0.000 0.800 1070 P CB 0.284 31.730 31.700 -0.423 0.000 0.787 1071 E N 0.867 121.045 120.200 -0.036 0.000 2.316 1071 E HA 0.075 4.425 4.350 0.000 0.000 0.275 1071 E C -0.014 176.588 176.600 0.002 0.000 1.029 1071 E CA -0.336 56.047 56.400 -0.029 0.000 0.871 1071 E CB 0.439 30.112 29.700 -0.045 0.000 1.022 1071 E HN 0.024 nan 8.360 nan 0.000 0.418 1072 E N 2.851 123.053 120.200 0.003 0.000 2.413 1072 E HA 0.125 4.475 4.350 0.000 0.000 0.263 1072 E C -0.803 175.803 176.600 0.011 0.000 1.015 1072 E CA 0.578 56.985 56.400 0.012 0.000 0.916 1072 E CB 0.512 30.217 29.700 0.007 0.000 0.947 1072 E HN 0.378 nan 8.360 nan 0.000 0.440 1073 M N 2.745 122.354 119.600 0.016 0.000 2.365 1073 M HA 0.228 4.708 4.480 0.000 0.000 0.288 1073 M C -1.113 175.189 176.300 0.003 0.000 1.152 1073 M CA -0.568 54.740 55.300 0.015 0.000 0.948 1073 M CB 1.633 34.253 32.600 0.034 0.000 1.729 1073 M HN 0.583 nan 8.290 nan 0.000 0.487 1074 S N 4.021 119.717 115.700 -0.005 0.000 2.537 1074 S HA 0.245 4.715 4.470 0.000 0.000 0.286 1074 S C -2.210 172.354 174.600 -0.060 0.000 1.299 1074 S CA -0.670 57.522 58.200 -0.014 0.000 1.067 1074 S CB 0.380 63.578 63.200 -0.004 0.000 0.864 1074 S HN 0.615 nan 8.310 nan 0.000 0.494 1075 P HA -0.198 nan 4.420 nan 0.000 0.218 1075 P C 1.532 178.557 177.300 -0.458 0.000 1.147 1075 P CA 1.790 64.801 63.100 -0.149 0.000 0.827 1075 P CB -0.121 31.577 31.700 -0.004 0.000 0.778 1076 S N -1.728 113.760 115.700 -0.353 0.000 2.388 1076 S HA -0.041 4.430 4.470 0.000 0.000 0.223 1076 S C 1.849 176.254 174.600 -0.325 0.000 1.034 1076 S CA 0.563 58.444 58.200 -0.532 0.000 0.963 1076 S CB -0.875 62.327 63.200 0.004 0.000 0.827 1076 S HN 0.038 nan 8.310 nan 0.000 0.481 1077 E N 1.766 121.869 120.200 -0.161 0.000 2.153 1077 E HA -0.105 4.245 4.350 0.000 0.000 0.194 1077 E C 2.234 178.765 176.600 -0.115 0.000 0.988 1077 E CA 0.925 57.267 56.400 -0.095 0.000 0.811 1077 E CB -0.328 29.352 29.700 -0.034 0.000 0.746 1077 E HN 0.700 nan 8.360 nan 0.000 0.466 1078 Q N 0.089 119.798 119.800 -0.151 0.000 2.020 1078 Q HA -0.108 4.233 4.340 0.000 0.000 0.202 1078 Q C 2.347 178.173 176.000 -0.290 0.000 0.982 1078 Q CA 1.355 57.079 55.803 -0.132 0.000 0.838 1078 Q CB -0.023 28.647 28.738 -0.113 0.000 0.899 1078 Q HN 0.109 nan 8.270 nan 0.000 0.423 1079 V N 0.796 120.490 119.914 -0.367 0.000 2.515 1079 V HA -0.229 3.891 4.120 0.000 0.000 0.250 1079 V C 2.290 178.232 176.094 -0.253 0.000 1.058 1079 V CA 1.703 63.800 62.300 -0.339 0.000 1.064 1079 V CB -0.505 31.068 31.823 -0.418 0.000 0.675 1079 V HN 0.301 nan 8.190 nan 0.000 0.461 1080 R N 0.026 120.397 120.500 -0.215 0.000 2.090 1080 R HA -0.086 4.254 4.340 0.000 0.000 0.228 1080 R C 2.432 178.654 176.300 -0.129 0.000 1.110 1080 R CA 1.321 57.345 56.100 -0.126 0.000 0.973 1080 R CB -0.054 30.199 30.300 -0.078 0.000 0.869 1080 R HN 0.397 nan 8.270 nan 0.000 0.440 1081 R N -0.529 119.874 120.500 -0.163 0.000 2.161 1081 R HA 0.104 4.444 4.340 0.000 0.000 0.213 1081 R C 2.134 178.219 176.300 -0.358 0.000 1.055 1081 R CA 0.864 56.894 56.100 -0.118 0.000 0.996 1081 R CB 0.047 30.389 30.300 0.069 0.000 0.901 1081 R HN 0.196 nan 8.270 nan 0.000 0.456 1082 A N 1.153 123.515 122.820 -0.763 0.000 1.968 1082 A HA -0.073 4.247 4.320 0.000 0.000 0.217 1082 A C 1.931 179.311 177.584 -0.339 0.000 1.169 1082 A CA 0.892 52.348 52.037 -0.969 0.000 0.638 1082 A CB -0.150 18.316 19.000 -0.890 0.000 0.812 1082 A HN 0.048 nan 8.150 nan 0.000 0.446 1083 I N 0.033 120.471 120.570 -0.221 0.000 2.202 1083 I HA -0.185 3.985 4.170 0.000 0.000 0.242 1083 I C 2.954 179.042 176.117 -0.048 0.000 1.091 1083 I CA 1.365 62.610 61.300 -0.093 0.000 1.368 1083 I CB -1.599 36.361 38.000 -0.066 0.000 1.058 1083 I HN 0.349 nan 8.210 nan 0.000 0.410 1084 A N 0.507 123.296 122.820 -0.053 0.000 1.908 1084 A HA -0.221 4.099 4.320 0.000 0.000 0.218 1084 A C 2.438 180.028 177.584 0.010 0.000 1.181 1084 A CA 2.569 54.598 52.037 -0.014 0.000 0.627 1084 A CB -1.142 17.855 19.000 -0.005 0.000 0.818 1084 A HN 0.417 nan 8.150 nan 0.000 0.445 1085 T N 0.327 114.898 114.554 0.028 0.000 2.652 1085 T HA -0.058 4.292 4.350 0.000 0.000 0.267 1085 T C 2.259 177.005 174.700 0.075 0.000 1.039 1085 T CA 1.811 63.959 62.100 0.080 0.000 1.153 1085 T CB -0.586 68.386 68.868 0.174 0.000 0.863 1085 T HN 0.638 nan 8.240 nan 0.000 0.428 1086 A N 1.859 124.730 122.820 0.085 0.000 1.892 1086 A HA -0.203 4.117 4.320 0.000 0.000 0.218 1086 A C 2.385 180.008 177.584 0.066 0.000 1.188 1086 A CA 1.784 53.911 52.037 0.150 0.000 0.631 1086 A CB -0.542 18.543 19.000 0.141 0.000 0.822 1086 A HN 0.455 nan 8.150 nan 0.000 0.447 1087 R N -1.226 119.286 120.500 0.021 0.000 2.090 1087 R HA -0.092 4.248 4.340 0.000 0.000 0.228 1087 R C 2.533 178.800 176.300 -0.055 0.000 1.110 1087 R CA 1.310 57.398 56.100 -0.021 0.000 0.973 1087 R CB -0.285 30.009 30.300 -0.010 0.000 0.869 1087 R HN 0.781 nan 8.270 nan 0.000 0.440 1088 Q N 0.771 120.552 119.800 -0.032 0.000 2.079 1088 Q HA -0.130 4.210 4.340 0.000 0.000 0.200 1088 Q C 2.069 178.021 176.000 -0.080 0.000 0.974 1088 Q CA 1.455 57.234 55.803 -0.040 0.000 0.840 1088 Q CB 0.088 28.821 28.738 -0.008 0.000 0.898 1088 Q HN 0.299 nan 8.270 nan 0.000 0.430 1089 M N 0.037 119.587 119.600 -0.083 0.000 2.117 1089 M HA -0.194 4.287 4.480 0.000 0.000 0.262 1089 M C 2.130 178.215 176.300 -0.359 0.000 1.065 1089 M CA 1.237 56.447 55.300 -0.150 0.000 1.114 1089 M CB -0.244 32.334 32.600 -0.036 0.000 1.361 1089 M HN 0.281 nan 8.290 nan 0.000 0.408 1090 L N -0.309 120.639 121.223 -0.457 0.000 2.187 1090 L HA -0.187 4.154 4.340 0.000 0.000 0.213 1090 L C 2.252 178.966 176.870 -0.260 0.000 1.100 1090 L CA 0.724 55.268 54.840 -0.494 0.000 0.765 1090 L CB -0.362 41.500 42.059 -0.329 0.000 0.904 1090 L HN 0.163 nan 8.230 nan 0.000 0.437 1091 V N -0.698 119.109 119.914 -0.178 0.000 2.591 1091 V HA -0.133 3.987 4.120 0.000 0.000 0.249 1091 V C 2.578 178.598 176.094 -0.124 0.000 1.053 1091 V CA 1.407 63.634 62.300 -0.122 0.000 1.068 1091 V CB -0.356 31.415 31.823 -0.085 0.000 0.689 1091 V HN 0.450 nan 8.190 nan 0.000 0.462 1092 A N -0.255 122.489 122.820 -0.127 0.000 1.930 1092 A HA -0.085 4.235 4.320 0.000 0.000 0.217 1092 A C 2.169 179.673 177.584 -0.134 0.000 1.175 1092 A CA 1.250 53.219 52.037 -0.112 0.000 0.627 1092 A CB -0.366 18.586 19.000 -0.079 0.000 0.815 1092 A HN 0.364 nan 8.150 nan 0.000 0.443 1093 L N -0.020 121.128 121.223 -0.125 0.000 2.005 1093 L HA -0.131 4.209 4.340 0.000 0.000 0.207 1093 L C 2.586 179.365 176.870 -0.153 0.000 1.072 1093 L CA 1.814 56.595 54.840 -0.099 0.000 0.744 1093 L CB -1.473 40.557 42.059 -0.049 0.000 0.895 1093 L HN 0.445 nan 8.230 nan 0.000 0.433 1094 E N 0.033 120.156 120.200 -0.128 0.000 2.086 1094 E HA -0.311 4.039 4.350 0.000 0.000 0.200 1094 E C 2.075 178.586 176.600 -0.149 0.000 1.012 1094 E CA 1.432 57.767 56.400 -0.109 0.000 0.812 1094 E CB -0.232 29.414 29.700 -0.089 0.000 0.743 1094 E HN 0.417 nan 8.360 nan 0.000 0.453 1095 K N 0.685 120.986 120.400 -0.165 0.000 2.097 1095 K HA -0.131 4.189 4.320 0.000 0.000 0.206 1095 K C 2.334 178.747 176.600 -0.311 0.000 1.049 1095 K CA 0.835 57.010 56.287 -0.188 0.000 0.933 1095 K CB -0.020 32.387 32.500 -0.156 0.000 0.717 1095 K HN 0.048 nan 8.250 nan 0.000 0.442 1096 L N 0.614 121.563 121.223 -0.457 0.000 2.034 1096 L HA -0.133 4.207 4.340 0.000 0.000 0.203 1096 L C 2.261 178.545 176.870 -0.977 0.000 1.074 1096 L CA 0.807 55.065 54.840 -0.971 0.000 0.748 1096 L CB -0.742 40.525 42.059 -1.321 0.000 0.905 1096 L HN 0.178 nan 8.230 nan 0.000 0.439 1097 N N 0.116 118.505 118.700 -0.519 0.000 2.182 1097 N HA -0.283 4.458 4.740 0.000 0.000 0.192 1097 N C 1.887 177.350 175.510 -0.078 0.000 1.007 1097 N CA 1.516 54.520 53.050 -0.078 0.000 0.873 1097 N CB -0.138 38.372 38.487 0.038 0.000 0.998 1097 N HN 0.311 nan 8.380 nan 0.000 0.436 1098 Q N 0.185 119.888 119.800 -0.161 0.000 2.119 1098 Q HA 0.002 4.342 4.340 0.000 0.000 0.201 1098 Q C 1.892 177.835 176.000 -0.095 0.000 0.972 1098 Q CA 1.819 57.562 55.803 -0.099 0.000 0.847 1098 Q CB -0.704 27.971 28.738 -0.105 0.000 0.903 1098 Q HN 0.355 nan 8.270 nan 0.000 0.433 1099 G N -1.136 107.540 108.800 -0.206 0.000 2.426 1099 G HA2 -0.150 3.810 3.960 0.000 0.000 0.214 1099 G HA3 -0.150 3.810 3.960 0.000 0.000 0.214 1099 G C 0.758 175.676 174.900 0.029 0.000 1.156 1099 G CA 0.359 45.373 45.100 -0.143 0.000 0.802 1099 G HN 0.352 nan 8.290 nan 0.000 0.534 1100 W N 0.965 122.273 121.300 0.014 0.000 2.595 1100 W HA 0.138 4.798 4.660 0.001 0.000 0.257 1100 W C 2.313 178.834 176.519 0.004 0.000 1.267 1100 W CA 0.298 57.649 57.345 0.011 0.000 1.300 1100 W CB -0.638 28.832 29.460 0.016 0.000 1.120 1100 W HN 0.388 nan 8.180 nan 0.000 0.618 1101 Q N 1.370 121.297 119.800 0.212 0.000 1.946 1101 Q HA -0.177 4.163 4.340 0.000 0.000 0.199 1101 Q C 1.632 177.684 176.000 0.087 0.000 0.979 1101 Q CA 1.885 57.761 55.803 0.122 0.000 0.834 1101 Q CB -0.379 28.403 28.738 0.073 0.000 0.899 1101 Q HN 0.208 nan 8.270 nan 0.000 0.431 1102 E N -0.066 120.171 120.200 0.061 0.000 2.448 1102 E HA -0.215 4.136 4.350 0.000 0.000 0.203 1102 E C 1.637 178.269 176.600 0.054 0.000 1.046 1102 E CA 0.666 57.092 56.400 0.043 0.000 0.871 1102 E CB -0.086 29.628 29.700 0.023 0.000 0.790 1102 E HN 0.225 nan 8.360 nan 0.000 0.545 1103 R N -0.781 119.770 120.500 0.085 0.000 2.437 1103 R HA 0.077 4.417 4.340 0.000 0.000 0.257 1103 R C 0.970 177.311 176.300 0.067 0.000 0.927 1103 R CA 0.689 56.840 56.100 0.085 0.000 1.078 1103 R CB 0.581 30.958 30.300 0.128 0.000 1.161 1103 R HN 0.200 nan 8.270 nan 0.000 0.529 1104 G N 0.812 109.648 108.800 0.061 0.000 2.195 1104 G HA2 -0.250 3.711 3.960 0.000 0.000 0.246 1104 G HA3 -0.250 3.711 3.960 0.000 0.000 0.246 1104 G C 0.546 175.457 174.900 0.017 0.000 0.984 1104 G CA 0.353 45.472 45.100 0.033 0.000 0.633 1104 G HN 0.272 nan 8.290 nan 0.000 0.525 1105 L N -0.243 121.000 121.223 0.035 0.000 2.558 1105 L HA 0.436 4.776 4.340 0.000 0.000 0.225 1105 L C 0.576 177.433 176.870 -0.021 0.000 1.128 1105 L CA 0.327 55.148 54.840 -0.033 0.000 0.868 1105 L CB 0.273 42.282 42.059 -0.084 0.000 1.006 1105 L HN 0.154 nan 8.230 nan 0.000 0.454 1106 V N -1.310 118.639 119.914 0.058 0.000 3.000 1106 V HA 0.583 4.704 4.120 0.000 0.000 0.300 1106 V C 0.565 176.697 176.094 0.063 0.000 1.251 1106 V CA -0.031 62.312 62.300 0.071 0.000 0.972 1106 V CB 1.638 33.561 31.823 0.166 0.000 1.065 1106 V HN 0.206 nan 8.190 nan 0.000 0.431 1107 G N 3.501 112.326 108.800 0.042 0.000 2.284 1107 G HA2 -0.226 3.734 3.960 0.000 0.000 0.230 1107 G HA3 -0.226 3.734 3.960 0.000 0.000 0.230 1107 G C 0.316 175.227 174.900 0.018 0.000 1.021 1107 G CA 0.677 45.797 45.100 0.033 0.000 0.619 1107 G HN 0.832 nan 8.290 nan 0.000 0.510 1112 P HA 0.214 nan 4.420 nan 0.000 0.268 1112 P C -2.330 174.993 177.300 0.038 0.000 1.208 1112 P CA -0.476 62.636 63.100 0.021 0.000 0.777 1112 P CB 0.206 31.918 31.700 0.019 0.000 0.875 1113 P HA -0.016 nan 4.420 nan 0.000 0.270 1113 P C -0.175 177.184 177.300 0.099 0.000 1.227 1113 P CA -0.012 63.144 63.100 0.094 0.000 0.788 1113 P CB 0.310 32.061 31.700 0.085 0.000 0.926 1114 V N 2.868 122.872 119.914 0.150 0.000 2.572 1114 V HA 0.084 4.204 4.120 0.000 0.000 0.291 1114 V C 1.359 177.532 176.094 0.132 0.000 1.039 1114 V CA 0.175 62.559 62.300 0.140 0.000 1.055 1114 V CB -0.391 31.556 31.823 0.207 0.000 0.969 1114 V HN 0.467 nan 8.190 nan 0.000 0.482 1115 R N 3.268 123.835 120.500 0.111 0.000 2.598 1115 R HA 0.584 4.924 4.340 0.000 0.000 0.279 1115 R C -1.026 175.394 176.300 0.200 0.000 0.984 1115 R CA -0.556 55.625 56.100 0.135 0.000 0.999 1115 R CB 1.835 32.189 30.300 0.089 0.000 1.114 1115 R HN 0.619 nan 8.270 nan 0.000 0.493 1116 F N 1.023 120.997 119.950 0.040 0.000 2.520 1116 F HA 0.467 4.994 4.527 0.001 0.000 0.322 1116 F C -0.636 175.196 175.800 0.052 0.000 1.103 1116 F CA -0.737 57.296 58.000 0.055 0.000 0.926 1116 F CB 1.560 40.605 39.000 0.075 0.000 1.154 1116 F HN 0.192 nan 8.300 nan 0.000 0.453 1117 R N 5.121 125.308 120.500 -0.521 0.000 2.502 1117 R HA 0.509 4.849 4.340 0.000 0.000 0.300 1117 R C -1.917 174.026 176.300 -0.595 0.000 0.984 1117 R CA -0.645 55.223 56.100 -0.387 0.000 0.882 1117 R CB 1.627 31.820 30.300 -0.178 0.000 1.180 1117 R HN 0.791 nan 8.270 nan 0.000 0.444 1118 C N 2.164 121.240 119.300 -0.372 0.000 2.498 1118 C HA 0.859 5.320 4.460 0.000 0.000 0.316 1118 C C -0.075 174.905 174.990 -0.018 0.000 1.209 1118 C CA -0.249 58.648 59.018 -0.200 0.000 1.518 1118 C CB 1.169 28.887 27.740 -0.036 0.000 2.147 1118 C HN 0.968 nan 8.230 nan 0.000 0.483 1119 G N 5.564 114.391 108.800 0.045 0.000 2.687 1119 G HA2 0.738 4.698 3.960 0.000 0.000 0.301 1119 G HA3 0.738 4.698 3.960 0.000 0.000 0.301 1119 G C -1.416 173.552 174.900 0.113 0.000 1.416 1119 G CA -0.349 44.798 45.100 0.078 0.000 1.005 1119 G HN 0.813 nan 8.290 nan 0.000 0.509 1120 I N 1.010 121.635 120.570 0.093 0.000 2.608 1120 I HA 0.536 4.706 4.170 0.000 0.000 0.295 1120 I C -0.613 175.595 176.117 0.151 0.000 1.049 1120 I CA -1.009 60.343 61.300 0.087 0.000 1.063 1120 I CB 2.777 40.788 38.000 0.017 0.000 1.248 1120 I HN 0.620 nan 8.210 nan 0.000 0.424 1121 H N 3.686 122.767 119.070 0.018 0.000 3.016 1121 H HA 0.518 5.074 4.556 0.000 0.000 0.362 1121 H C -1.689 173.646 175.328 0.013 0.000 1.233 1121 H CA -0.541 55.521 56.048 0.022 0.000 1.124 1121 H CB 2.193 31.980 29.762 0.042 0.000 1.850 1121 H HN 0.604 nan 8.280 nan 0.000 0.549 1122 Q N 2.406 121.738 119.800 -0.779 0.000 2.359 1122 Q HA 0.640 4.980 4.340 0.000 0.000 0.274 1122 Q C -1.299 174.296 176.000 -0.676 0.000 1.074 1122 Q CA -0.367 55.126 55.803 -0.516 0.000 0.810 1122 Q CB 2.198 30.796 28.738 -0.234 0.000 1.342 1122 Q HN 1.057 nan 8.270 nan 0.000 0.427 1123 G N 1.895 110.510 108.800 -0.309 0.000 2.315 1123 G HA2 0.239 4.199 3.960 0.000 0.000 0.294 1123 G HA3 0.239 4.199 3.960 0.000 0.000 0.294 1123 G C -1.239 173.632 174.900 -0.049 0.000 1.300 1123 G CA -0.952 44.060 45.100 -0.147 0.000 0.843 1123 G HN 0.450 nan 8.290 nan 0.000 0.527 1124 M N 0.340 119.940 119.600 0.000 0.000 2.240 1124 M HA 0.630 5.111 4.480 0.000 0.000 0.333 1124 M C 0.487 176.800 176.300 0.022 0.000 1.110 1124 M CA 0.098 55.407 55.300 0.015 0.000 1.173 1124 M CB 0.585 33.201 32.600 0.027 0.000 1.458 1124 M HN 1.722 nan 8.290 nan 0.000 0.458 1125 A N 1.667 124.499 122.820 0.020 0.000 2.560 1125 A HA 0.506 4.827 4.320 0.000 0.000 0.300 1125 A C -1.109 176.490 177.584 0.025 0.000 1.062 1125 A CA -0.807 51.239 52.037 0.014 0.000 0.767 1125 A CB 0.680 19.677 19.000 -0.005 0.000 1.288 1125 A HN 0.476 nan 8.150 nan 0.000 0.396 1126 V N 2.214 122.155 119.914 0.045 0.000 2.450 1126 V HA 0.291 4.411 4.120 0.000 0.000 0.281 1126 V C 0.173 176.348 176.094 0.135 0.000 1.019 1126 V CA 0.052 62.418 62.300 0.111 0.000 1.062 1126 V CB 0.799 32.735 31.823 0.188 0.000 0.979 1126 V HN 0.627 nan 8.190 nan 0.000 0.477 1127 V N 5.173 125.155 119.914 0.114 0.000 2.384 1127 V HA 0.967 5.087 4.120 0.000 0.000 0.287 1127 V C 0.569 176.739 176.094 0.127 0.000 1.020 1127 V CA 0.426 62.759 62.300 0.055 0.000 0.850 1127 V CB 1.085 32.914 31.823 0.010 0.000 0.987 1127 V HN 1.116 nan 8.190 nan 0.000 0.436 1128 G N 3.567 112.448 108.800 0.135 0.000 2.428 1128 G HA2 0.439 4.399 3.960 0.000 0.000 0.304 1128 G HA3 0.439 4.399 3.960 0.000 0.000 0.304 1128 G C -1.670 173.291 174.900 0.101 0.000 1.303 1128 G CA -0.973 44.191 45.100 0.107 0.000 0.825 1128 G HN 0.526 nan 8.290 nan 0.000 0.484 1129 L N 0.421 121.643 121.223 -0.002 0.000 2.331 1129 L HA 0.564 4.904 4.340 0.000 0.000 0.278 1129 L C -0.784 175.930 176.870 -0.259 0.000 1.106 1129 L CA -0.144 54.722 54.840 0.045 0.000 0.824 1129 L CB 0.515 42.590 42.059 0.026 0.000 1.142 1129 L HN 0.339 nan 8.230 nan 0.000 0.443 1130 F N 1.151 121.117 119.950 0.027 0.000 2.563 1130 F HA 0.800 5.327 4.527 0.000 0.000 0.316 1130 F C 0.752 176.560 175.800 0.013 0.000 1.076 1130 F CA 0.044 58.048 58.000 0.007 0.000 0.921 1130 F CB 2.100 41.090 39.000 -0.017 0.000 1.209 1130 F HN 0.612 nan 8.300 nan 0.000 0.462 1131 G N 1.153 110.067 108.800 0.190 0.000 2.178 1131 G HA2 0.364 4.324 3.960 0.000 0.000 0.147 1131 G HA3 0.364 4.324 3.960 0.000 0.000 0.147 1131 G C -0.804 174.135 174.900 0.065 0.000 1.245 1131 G CA -0.131 45.036 45.100 0.113 0.000 1.275 1131 G HN 1.431 nan 8.290 nan 0.000 0.491 1132 S N -2.012 113.715 115.700 0.045 0.000 2.714 1132 S HA 0.529 5.000 4.470 0.000 0.000 0.280 1132 S C 0.753 175.366 174.600 0.022 0.000 1.200 1132 S CA 0.766 58.982 58.200 0.027 0.000 0.900 1132 S CB 1.234 64.451 63.200 0.028 0.000 1.235 1132 S HN 1.269 nan 8.310 nan 0.000 0.512 1133 Q N 0.589 120.398 119.800 0.015 0.000 2.061 1133 Q HA -0.174 4.167 4.340 0.000 0.000 0.204 1133 Q C 1.444 177.453 176.000 0.016 0.000 0.984 1133 Q CA 2.311 58.122 55.803 0.013 0.000 0.846 1133 Q CB -0.408 28.336 28.738 0.009 0.000 0.902 1133 Q HN 0.709 nan 8.270 nan 0.000 0.421 1134 E N -0.026 120.185 120.200 0.018 0.000 2.130 1134 E HA -0.129 4.221 4.350 0.000 0.000 0.196 1134 E C 0.114 176.728 176.600 0.024 0.000 0.998 1134 E CA 1.123 57.535 56.400 0.020 0.000 0.806 1134 E CB 0.127 29.839 29.700 0.020 0.000 0.738 1134 E HN 0.070 nan 8.360 nan 0.000 0.459 1135 R N -1.030 119.488 120.500 0.029 0.000 2.736 1135 R HA 0.313 4.653 4.340 0.000 0.000 0.250 1135 R C -2.013 174.315 176.300 0.047 0.000 1.098 1135 R CA -0.073 56.049 56.100 0.036 0.000 0.978 1135 R CB 1.096 31.418 30.300 0.036 0.000 1.263 1135 R HN -0.009 nan 8.270 nan 0.000 0.460 1136 S N 2.328 118.060 115.700 0.053 0.000 2.649 1136 S HA 0.629 5.099 4.470 0.000 0.000 0.274 1136 S C -1.432 173.221 174.600 0.089 0.000 1.176 1136 S CA -1.069 57.175 58.200 0.073 0.000 0.988 1136 S CB 1.732 64.963 63.200 0.051 0.000 1.071 1136 S HN 0.486 nan 8.310 nan 0.000 0.478 1137 D N 1.094 121.570 120.400 0.126 0.000 2.477 1137 D HA 0.460 5.101 4.640 0.000 0.000 0.234 1137 D C -1.229 175.211 176.300 0.232 0.000 1.048 1137 D CA -0.451 53.636 54.000 0.145 0.000 0.959 1137 D CB 1.707 42.566 40.800 0.098 0.000 1.408 1137 D HN 0.462 nan 8.370 nan 0.000 0.496 1138 F N 1.070 121.059 119.950 0.064 0.000 2.410 1138 F HA 0.431 4.958 4.527 0.000 0.000 0.348 1138 F C 0.226 176.077 175.800 0.085 0.000 1.106 1138 F CA 0.476 58.528 58.000 0.086 0.000 1.163 1138 F CB 1.030 40.048 39.000 0.030 0.000 1.129 1138 F HN 0.103 nan 8.300 nan 0.000 0.516 1139 T N 3.480 117.746 114.554 -0.480 0.000 2.722 1139 T HA 0.653 5.003 4.350 0.000 0.000 0.314 1139 T C -1.716 172.715 174.700 -0.449 0.000 1.675 1139 T CA -0.246 61.605 62.100 -0.416 0.000 1.003 1139 T CB 0.625 69.371 68.868 -0.205 0.000 1.602 1139 T HN 0.907 nan 8.240 nan 0.000 0.496 1140 A N 2.219 124.827 122.820 -0.354 0.000 2.320 1140 A HA 0.889 5.209 4.320 0.000 0.000 0.334 1140 A C -1.028 176.377 177.584 -0.299 0.000 1.147 1140 A CA -0.560 51.314 52.037 -0.271 0.000 0.820 1140 A CB 0.656 19.550 19.000 -0.178 0.000 1.218 1140 A HN 0.639 nan 8.150 nan 0.000 0.482 1141 I N 0.230 120.639 120.570 -0.269 0.000 2.722 1141 I HA 0.764 4.935 4.170 0.000 0.000 0.295 1141 I C 0.342 176.392 176.117 -0.112 0.000 1.161 1141 I CA 0.326 61.468 61.300 -0.264 0.000 1.032 1141 I CB 1.243 38.947 38.000 -0.494 0.000 1.244 1141 I HN 1.291 nan 8.210 nan 0.000 0.421 1142 G N 6.122 114.882 108.800 -0.067 0.000 2.351 1142 G HA2 0.123 4.083 3.960 0.000 0.000 0.353 1142 G HA3 0.123 4.083 3.960 0.000 0.000 0.353 1142 G C -2.929 171.979 174.900 0.012 0.000 1.358 1142 G CA -0.649 44.441 45.100 -0.016 0.000 0.995 1142 G HN 0.317 nan 8.290 nan 0.000 0.611 1143 P HA -0.009 nan 4.420 nan 0.000 0.218 1143 P C 1.999 179.337 177.300 0.064 0.000 1.148 1143 P CA 1.953 65.073 63.100 0.033 0.000 0.822 1143 P CB 0.157 31.877 31.700 0.033 0.000 0.784 1144 S N -1.122 114.642 115.700 0.106 0.000 2.423 1144 S HA -0.075 4.396 4.470 0.000 0.000 0.231 1144 S C 1.867 176.596 174.600 0.216 0.000 1.014 1144 S CA 0.901 59.233 58.200 0.220 0.000 0.965 1144 S CB -0.851 62.468 63.200 0.198 0.000 0.785 1144 S HN -0.007 nan 8.310 nan 0.000 0.495 1145 V N 2.407 122.401 119.914 0.133 0.000 2.379 1145 V HA -0.113 4.007 4.120 0.000 0.000 0.245 1145 V C 2.268 178.485 176.094 0.205 0.000 1.044 1145 V CA 1.687 64.094 62.300 0.178 0.000 1.036 1145 V CB -0.881 31.010 31.823 0.113 0.000 0.664 1145 V HN 0.470 nan 8.190 nan 0.000 0.453 1146 N N 0.936 119.690 118.700 0.090 0.000 2.043 1146 N HA -0.189 4.551 4.740 0.000 0.000 0.193 1146 N C 1.653 177.173 175.510 0.017 0.000 1.037 1146 N CA 2.006 55.072 53.050 0.026 0.000 0.851 1146 N CB -0.320 38.164 38.487 -0.005 0.000 1.027 1146 N HN 0.464 nan 8.380 nan 0.000 0.422 1147 I N 0.368 120.941 120.570 0.005 0.000 2.091 1147 I HA -0.348 3.822 4.170 0.000 0.000 0.239 1147 I C 2.412 178.517 176.117 -0.019 0.000 1.061 1147 I CA 1.508 62.754 61.300 -0.091 0.000 1.317 1147 I CB -0.752 37.045 38.000 -0.338 0.000 1.031 1147 I HN 0.290 nan 8.210 nan 0.000 0.401 1148 A N 0.780 123.680 122.820 0.133 0.000 1.873 1148 A HA -0.276 4.044 4.320 0.000 0.000 0.218 1148 A C 2.558 180.315 177.584 0.289 0.000 1.193 1148 A CA 2.473 54.667 52.037 0.261 0.000 0.629 1148 A CB -1.129 18.081 19.000 0.349 0.000 0.826 1148 A HN 0.504 nan 8.150 nan 0.000 0.447 1149 A N -0.699 122.281 122.820 0.266 0.000 1.892 1149 A HA -0.224 4.097 4.320 0.000 0.000 0.218 1149 A C 2.197 179.683 177.584 -0.163 0.000 1.188 1149 A CA 1.834 53.710 52.037 -0.268 0.000 0.631 1149 A CB -0.504 18.110 19.000 -0.644 0.000 0.822 1149 A HN 0.426 nan 8.150 nan 0.000 0.447 1150 R N -0.463 119.981 120.500 -0.093 0.000 2.115 1150 R HA 0.021 4.361 4.340 0.000 0.000 0.230 1150 R C 2.049 178.319 176.300 -0.051 0.000 1.111 1150 R CA 0.920 56.972 56.100 -0.078 0.000 0.976 1150 R CB -1.018 29.243 30.300 -0.064 0.000 0.870 1150 R HN 0.610 nan 8.270 nan 0.000 0.445 1151 L N 0.882 122.091 121.223 -0.023 0.000 2.131 1151 L HA -0.157 4.183 4.340 0.000 0.000 0.210 1151 L C 2.743 179.610 176.870 -0.006 0.000 1.092 1151 L CA 1.206 56.040 54.840 -0.010 0.000 0.759 1151 L CB -0.372 41.695 42.059 0.014 0.000 0.903 1151 L HN 0.214 nan 8.230 nan 0.000 0.435 1152 Q N 0.615 120.415 119.800 -0.000 0.000 2.187 1152 Q HA -0.182 4.158 4.340 0.000 0.000 0.199 1152 Q C 1.694 177.659 176.000 -0.059 0.000 0.957 1152 Q CA 1.365 57.156 55.803 -0.021 0.000 0.857 1152 Q CB 0.159 28.905 28.738 0.014 0.000 0.929 1152 Q HN 0.580 nan 8.270 nan 0.000 0.453 1153 E N -0.293 119.863 120.200 -0.074 0.000 2.274 1153 E HA -0.043 4.307 4.350 0.000 0.000 0.194 1153 E C 1.568 178.139 176.600 -0.049 0.000 0.996 1153 E CA 0.664 57.020 56.400 -0.073 0.000 0.840 1153 E CB 0.138 29.785 29.700 -0.088 0.000 0.772 1153 E HN 0.382 nan 8.360 nan 0.000 0.491 1154 A N 0.967 123.764 122.820 -0.038 0.000 2.044 1154 A HA 0.018 4.338 4.320 0.000 0.000 0.213 1154 A C 1.550 179.125 177.584 -0.015 0.000 1.169 1154 A CA 0.252 52.275 52.037 -0.024 0.000 0.724 1154 A CB 0.098 19.085 19.000 -0.021 0.000 0.840 1154 A HN 0.136 nan 8.150 nan 0.000 0.463 1155 T N 0.586 115.131 114.554 -0.014 0.000 2.856 1155 T HA 0.461 4.812 4.350 0.000 0.000 0.306 1155 T C 0.645 175.346 174.700 0.003 0.000 1.062 1155 T CA 0.077 62.175 62.100 -0.002 0.000 1.083 1155 T CB 0.335 69.205 68.868 0.004 0.000 0.984 1155 T HN 0.635 nan 8.240 nan 0.000 0.542 1156 A N 4.870 127.699 122.820 0.015 0.000 2.409 1156 A HA 0.465 4.785 4.320 0.000 0.000 0.246 1156 A C -2.245 175.359 177.584 0.033 0.000 1.099 1156 A CA -1.055 50.995 52.037 0.022 0.000 0.789 1156 A CB -0.671 18.345 19.000 0.026 0.000 1.053 1156 A HN 0.670 nan 8.150 nan 0.000 0.503 1157 P HA 0.079 nan 4.420 nan 0.000 0.269 1157 P C -0.323 177.034 177.300 0.094 0.000 1.209 1157 P CA 0.000 63.136 63.100 0.059 0.000 0.776 1157 P CB 0.178 31.909 31.700 0.051 0.000 0.876 1158 N N -0.183 118.612 118.700 0.158 0.000 2.688 1158 N HA -0.142 4.598 4.740 0.000 0.000 0.258 1158 N C -0.665 174.954 175.510 0.182 0.000 1.016 1158 N CA 0.980 54.158 53.050 0.214 0.000 0.747 1158 N CB -0.941 37.625 38.487 0.132 0.000 0.895 1158 N HN 0.579 nan 8.380 nan 0.000 0.543 1159 S N -0.884 114.938 115.700 0.203 0.000 2.596 1159 S HA 0.774 5.244 4.470 0.000 0.000 0.270 1159 S C -0.624 174.071 174.600 0.157 0.000 1.155 1159 S CA -0.962 57.326 58.200 0.146 0.000 0.827 1159 S CB 2.545 65.794 63.200 0.082 0.000 1.130 1159 S HN 0.194 nan 8.310 nan 0.000 0.467 1160 I N 1.689 122.333 120.570 0.123 0.000 2.418 1160 I HA 0.437 4.607 4.170 0.000 0.000 0.287 1160 I C -0.618 175.536 176.117 0.062 0.000 1.008 1160 I CA -0.473 60.893 61.300 0.110 0.000 1.104 1160 I CB 1.801 39.878 38.000 0.127 0.000 1.264 1160 I HN 0.634 nan 8.210 nan 0.000 0.438 1161 M N 8.056 127.684 119.600 0.046 0.000 2.364 1161 M HA 0.688 5.169 4.480 0.000 0.000 0.334 1161 M C -1.120 175.201 176.300 0.036 0.000 1.107 1161 M CA -0.666 54.652 55.300 0.030 0.000 0.988 1161 M CB 1.911 34.521 32.600 0.016 0.000 1.673 1161 M HN 0.485 nan 8.290 nan 0.000 0.441 1162 V N 1.419 121.352 119.914 0.030 0.000 3.102 1162 V HA 0.833 4.953 4.120 0.000 0.000 0.312 1162 V C -0.324 175.797 176.094 0.045 0.000 1.135 1162 V CA -0.713 61.615 62.300 0.047 0.000 1.022 1162 V CB 1.585 33.433 31.823 0.042 0.000 1.056 1162 V HN 0.934 nan 8.190 nan 0.000 0.436 1163 S N 1.772 117.534 115.700 0.103 0.000 2.632 1163 S HA 0.692 5.163 4.470 0.000 0.000 0.267 1163 S C 1.358 176.006 174.600 0.079 0.000 1.276 1163 S CA -0.009 58.255 58.200 0.107 0.000 0.998 1163 S CB 1.322 64.718 63.200 0.326 0.000 0.953 1163 S HN 1.961 nan 8.310 nan 0.000 0.547 1164 A N 1.441 124.281 122.820 0.034 0.000 1.908 1164 A HA -0.137 4.184 4.320 0.000 0.000 0.218 1164 A C 2.110 179.727 177.584 0.055 0.000 1.181 1164 A CA 2.079 54.124 52.037 0.013 0.000 0.627 1164 A CB -1.090 17.898 19.000 -0.020 0.000 0.818 1164 A HN 0.915 nan 8.150 nan 0.000 0.445 1165 M N -0.248 119.409 119.600 0.096 0.000 2.143 1165 M HA -0.149 4.331 4.480 0.000 0.000 0.258 1165 M C 1.768 178.150 176.300 0.136 0.000 1.071 1165 M CA 1.932 57.290 55.300 0.096 0.000 1.088 1165 M CB -0.459 32.185 32.600 0.073 0.000 1.360 1165 M HN 0.162 nan 8.290 nan 0.000 0.404 1166 V N -0.660 119.328 119.914 0.123 0.000 2.500 1166 V HA -0.022 4.098 4.120 0.000 0.000 0.243 1166 V C 2.420 178.613 176.094 0.166 0.000 1.039 1166 V CA 1.327 63.709 62.300 0.136 0.000 1.053 1166 V CB -1.409 30.453 31.823 0.065 0.000 0.695 1166 V HN 0.566 nan 8.190 nan 0.000 0.463 1167 A N 0.952 123.827 122.820 0.092 0.000 2.024 1167 A HA -0.286 4.034 4.320 0.000 0.000 0.220 1167 A C 2.210 179.819 177.584 0.041 0.000 1.164 1167 A CA 1.888 53.959 52.037 0.056 0.000 0.643 1167 A CB -0.590 18.421 19.000 0.017 0.000 0.806 1167 A HN 0.777 nan 8.150 nan 0.000 0.451 1168 Q N -2.014 117.794 119.800 0.013 0.000 2.364 1168 Q HA -0.178 4.162 4.340 0.000 0.000 0.209 1168 Q C 1.052 176.934 176.000 -0.197 0.000 0.977 1168 Q CA 1.699 57.435 55.803 -0.112 0.000 0.885 1168 Q CB -0.491 28.127 28.738 -0.199 0.000 0.941 1168 Q HN 0.755 nan 8.270 nan 0.000 0.464 1169 Y N 0.204 120.494 120.300 -0.017 0.000 2.449 1169 Y HA 0.261 4.811 4.550 0.000 0.000 0.254 1169 Y C 0.303 176.192 175.900 -0.018 0.000 1.140 1169 Y CA -0.436 57.653 58.100 -0.018 0.000 1.272 1169 Y CB 1.240 39.685 38.460 -0.025 0.000 1.114 1169 Y HN -0.104 nan 8.280 nan 0.000 0.525 1170 V N 2.332 122.315 119.914 0.114 0.000 2.394 1170 V HA 0.274 4.394 4.120 0.000 0.000 0.282 1170 V C -2.128 173.983 176.094 0.029 0.000 1.031 1170 V CA -2.584 59.755 62.300 0.064 0.000 0.881 1170 V CB 1.009 32.863 31.823 0.050 0.000 0.982 1170 V HN -0.056 nan 8.190 nan 0.000 0.451 1171 P HA 0.002 nan 4.420 nan 0.000 0.264 1171 P C 0.515 177.819 177.300 0.007 0.000 1.179 1171 P CA 0.168 63.275 63.100 0.011 0.000 0.763 1171 P CB 0.538 32.246 31.700 0.012 0.000 0.806 1172 D N 2.418 122.818 120.400 0.001 0.000 2.104 1172 D HA -0.189 4.451 4.640 0.000 0.000 0.194 1172 D C 1.460 177.761 176.300 0.002 0.000 0.994 1172 D CA 1.374 55.373 54.000 -0.001 0.000 0.830 1172 D CB -0.215 40.584 40.800 -0.003 0.000 0.959 1172 D HN 0.640 nan 8.370 nan 0.000 0.452 1173 E N 1.153 121.354 120.200 0.003 0.000 2.516 1173 E HA -0.130 4.220 4.350 0.000 0.000 0.199 1173 E C 1.039 177.642 176.600 0.006 0.000 1.069 1173 E CA 0.597 56.999 56.400 0.004 0.000 0.876 1173 E CB -0.225 29.477 29.700 0.004 0.000 0.843 1173 E HN 0.360 nan 8.360 nan 0.000 0.530 1174 E N 0.492 120.696 120.200 0.007 0.000 2.479 1174 E HA 0.185 4.535 4.350 0.000 0.000 0.193 1174 E C 0.220 176.826 176.600 0.010 0.000 1.049 1174 E CA -0.118 56.287 56.400 0.009 0.000 0.870 1174 E CB 0.414 30.120 29.700 0.011 0.000 0.944 1174 E HN 0.291 nan 8.360 nan 0.000 0.492 1175 I N 2.444 123.019 120.570 0.007 0.000 2.291 1175 I HA 0.059 4.230 4.170 0.000 0.000 0.290 1175 I C 1.263 177.382 176.117 0.005 0.000 1.050 1175 I CA -0.361 60.942 61.300 0.005 0.000 1.245 1175 I CB 0.810 38.810 38.000 0.000 0.000 1.405 1175 I HN 0.042 nan 8.210 nan 0.000 0.478 1176 I N 4.277 124.851 120.570 0.008 0.000 2.090 1176 I HA -0.141 4.029 4.170 0.000 0.000 0.236 1176 I C 1.116 177.237 176.117 0.006 0.000 1.064 1176 I CA 1.601 62.906 61.300 0.009 0.000 1.324 1176 I CB -0.547 37.461 38.000 0.013 0.000 1.044 1176 I HN 0.564 nan 8.210 nan 0.000 0.399 1177 K N 0.662 121.064 120.400 0.004 0.000 2.498 1177 K HA 0.521 4.841 4.320 0.000 0.000 0.254 1177 K C -0.950 175.643 176.600 -0.012 0.000 0.933 1177 K CA -0.614 55.674 56.287 0.000 0.000 0.806 1177 K CB 2.566 35.069 32.500 0.006 0.000 1.301 1177 K HN -0.040 nan 8.250 nan 0.000 0.432 1178 R N 1.508 121.998 120.500 -0.017 0.000 2.787 1178 R HA 0.423 4.763 4.340 0.000 0.000 0.271 1178 R C -1.233 175.046 176.300 -0.034 0.000 0.993 1178 R CA -0.823 55.250 56.100 -0.045 0.000 0.993 1178 R CB 1.952 32.221 30.300 -0.052 0.000 1.155 1178 R HN 0.780 nan 8.270 nan 0.000 0.486 1179 E N 1.863 122.016 120.200 -0.078 0.000 2.935 1179 E HA 0.086 4.436 4.350 0.000 0.000 0.321 1179 E C -1.591 174.967 176.600 -0.069 0.000 1.070 1179 E CA -0.498 55.890 56.400 -0.020 0.000 0.882 1179 E CB 0.703 30.412 29.700 0.015 0.000 1.224 1179 E HN 0.300 nan 8.360 nan 0.000 0.445 1180 F N 3.109 123.060 119.950 0.001 0.000 2.429 1180 F HA 0.398 4.926 4.527 0.000 0.000 0.348 1180 F C 0.187 175.984 175.800 -0.006 0.000 1.109 1180 F CA 0.090 58.089 58.000 -0.002 0.000 1.232 1180 F CB 0.791 39.789 39.000 -0.002 0.000 1.157 1180 F HN 0.299 nan 8.300 nan 0.000 0.564 1181 L N 3.135 124.448 121.223 0.149 0.000 2.381 1181 L HA 0.331 4.672 4.340 0.000 0.000 0.274 1181 L C -0.512 176.406 176.870 0.081 0.000 0.988 1181 L CA -0.823 54.066 54.840 0.082 0.000 0.824 1181 L CB 1.910 43.984 42.059 0.024 0.000 1.263 1181 L HN 0.604 nan 8.230 nan 0.000 0.410 1182 E N 5.049 125.284 120.200 0.059 0.000 1.861 1182 E HA 0.283 4.634 4.350 0.000 0.000 0.263 1182 E C -0.743 175.867 176.600 0.016 0.000 1.137 1182 E CA -0.381 56.043 56.400 0.039 0.000 0.944 1182 E CB 0.259 29.974 29.700 0.024 0.000 1.092 1182 E HN 0.471 nan 8.360 nan 0.000 0.420 1183 L N 3.009 124.237 121.223 0.009 0.000 2.410 1183 L HA 0.115 4.455 4.340 0.000 0.000 0.273 1183 L C 0.892 177.754 176.870 -0.013 0.000 1.152 1183 L CA -0.414 54.419 54.840 -0.011 0.000 0.855 1183 L CB 0.328 42.370 42.059 -0.027 0.000 1.129 1183 L HN 0.546 nan 8.230 nan 0.000 0.463 1184 K N 2.418 122.807 120.400 -0.019 0.000 2.586 1184 K HA -0.084 4.236 4.320 0.000 0.000 0.280 1184 K C 1.168 177.757 176.600 -0.018 0.000 0.972 1184 K CA 0.977 57.252 56.287 -0.019 0.000 1.040 1184 K CB 0.197 32.682 32.500 -0.025 0.000 0.870 1184 K HN 0.851 nan 8.250 nan 0.000 0.497 1185 G N 3.061 111.853 108.800 -0.013 0.000 2.196 1185 G HA2 -0.240 3.720 3.960 0.000 0.000 0.268 1185 G HA3 -0.240 3.720 3.960 0.000 0.000 0.268 1185 G C 0.075 174.971 174.900 -0.006 0.000 0.975 1185 G CA 0.538 45.632 45.100 -0.010 0.000 0.648 1185 G HN 0.503 nan 8.290 nan 0.000 0.538 1186 I N 1.462 122.029 120.570 -0.006 0.000 2.359 1186 I HA 0.322 4.492 4.170 0.000 0.000 0.294 1186 I C 0.753 176.873 176.117 0.006 0.000 0.987 1186 I CA -0.905 60.395 61.300 0.000 0.000 1.225 1186 I CB 1.363 39.361 38.000 -0.002 0.000 1.366 1186 I HN -0.030 nan 8.210 nan 0.000 0.466 1187 D N 3.543 123.949 120.400 0.009 0.000 2.106 1187 D HA -0.061 4.579 4.640 0.000 0.000 0.203 1187 D C 0.192 176.500 176.300 0.013 0.000 0.977 1187 D CA 0.993 54.998 54.000 0.008 0.000 0.844 1187 D CB 0.324 41.128 40.800 0.007 0.000 1.002 1187 D HN 0.443 nan 8.370 nan 0.000 0.461 1188 E N 2.493 122.707 120.200 0.024 0.000 2.220 1188 E HA 0.199 4.549 4.350 0.000 0.000 0.272 1188 E C -2.135 174.507 176.600 0.070 0.000 1.099 1188 E CA -1.747 54.677 56.400 0.040 0.000 0.907 1188 E CB 0.383 30.114 29.700 0.053 0.000 1.022 1188 E HN 0.100 nan 8.360 nan 0.000 0.428 1189 P HA -0.062 nan 4.420 nan 0.000 0.267 1189 P C -0.536 176.933 177.300 0.282 0.000 1.201 1189 P CA 0.117 63.309 63.100 0.153 0.000 0.775 1189 P CB 0.582 32.351 31.700 0.115 0.000 0.854 1190 V N 3.097 123.142 119.914 0.219 0.000 2.555 1190 V HA 0.364 4.484 4.120 0.000 0.000 0.302 1190 V C 0.117 176.152 176.094 -0.097 0.000 1.038 1190 V CA -0.793 61.566 62.300 0.098 0.000 0.887 1190 V CB 1.599 33.415 31.823 -0.011 0.000 0.991 1190 V HN 0.481 nan 8.190 nan 0.000 0.434 1191 M N 5.332 124.715 119.600 -0.362 0.000 2.194 1191 M HA 0.392 4.872 4.480 0.000 0.000 0.347 1191 M C 0.161 176.281 176.300 -0.300 0.000 1.439 1191 M CA 0.142 55.033 55.300 -0.680 0.000 1.131 1191 M CB 0.303 32.470 32.600 -0.722 0.000 1.733 1191 M HN 0.942 nan 8.290 nan 0.000 0.467 1192 T N 2.451 116.860 114.554 -0.240 0.000 2.925 1192 T HA 0.818 5.168 4.350 0.000 0.000 0.285 1192 T C -0.783 173.860 174.700 -0.094 0.000 1.021 1192 T CA -0.802 61.228 62.100 -0.118 0.000 1.042 1192 T CB 1.057 69.882 68.868 -0.071 0.000 1.037 1192 T HN 0.750 nan 8.240 nan 0.000 0.481 1193 C N 2.400 121.671 119.300 -0.047 0.000 2.481 1193 C HA 0.619 5.079 4.460 0.000 0.000 0.324 1193 C C -0.099 174.888 174.990 -0.005 0.000 1.170 1193 C CA -0.875 58.125 59.018 -0.029 0.000 1.361 1193 C CB 1.003 28.729 27.740 -0.023 0.000 1.977 1193 C HN 0.879 nan 8.230 nan 0.000 0.459 1194 V N 5.312 125.226 119.914 0.000 0.000 2.432 1194 V HA 0.421 4.541 4.120 0.000 0.000 0.275 1194 V C 0.345 176.449 176.094 0.017 0.000 1.043 1194 V CA -0.084 62.225 62.300 0.015 0.000 0.925 1194 V CB 0.904 32.737 31.823 0.017 0.000 0.985 1194 V HN 0.779 nan 8.190 nan 0.000 0.466 1195 I N 1.538 122.124 120.570 0.026 0.000 2.577 1195 I HA 0.594 4.764 4.170 0.000 0.000 0.305 1195 I C 0.223 176.356 176.117 0.026 0.000 0.986 1195 I CA -0.811 60.503 61.300 0.023 0.000 1.189 1195 I CB 1.252 39.267 38.000 0.024 0.000 1.355 1195 I HN 0.481 nan 8.210 nan 0.000 0.476 1196 N N 5.923 124.635 118.700 0.020 0.000 2.412 1196 N HA 0.098 4.838 4.740 0.000 0.000 0.258 1196 N C -1.571 173.951 175.510 0.021 0.000 1.236 1196 N CA -1.539 51.522 53.050 0.018 0.000 0.882 1196 N CB 0.573 39.068 38.487 0.012 0.000 1.066 1196 N HN 0.488 nan 8.380 nan 0.000 0.465 1197 P HA -0.035 nan 4.420 nan 0.000 0.242 1197 P C -0.144 177.157 177.300 0.002 0.000 1.197 1197 P CA 0.735 63.847 63.100 0.020 0.000 0.765 1197 P CB 0.499 32.213 31.700 0.023 0.000 0.936 1198 N N -0.484 118.217 118.700 0.002 0.000 2.905 1198 N HA 0.250 4.990 4.740 0.000 0.000 0.237 1198 N C 0.035 175.544 175.510 -0.003 0.000 1.017 1198 N CA 0.405 53.452 53.050 -0.005 0.000 1.127 1198 N CB 0.680 39.163 38.487 -0.006 0.000 1.608 1198 N HN -0.097 nan 8.380 nan 0.000 0.522 1199 M N 0.512 120.112 119.600 0.001 0.000 2.542 1199 M HA 0.100 4.580 4.480 0.000 0.000 0.215 1199 M C -1.718 174.583 176.300 0.003 0.000 0.758 1199 M CA -0.209 55.092 55.300 0.002 0.000 0.878 1199 M CB -0.075 32.525 32.600 -0.000 0.000 1.756 1199 M HN 0.131 nan 8.290 nan 0.000 0.614 1200 L N 1.305 122.530 121.223 0.005 0.000 0.606 1200 L HA -0.140 4.200 4.340 0.000 0.000 0.356 1200 L C -0.382 176.491 176.870 0.004 0.000 1.005 1200 L CA 1.618 56.461 54.840 0.005 0.000 1.222 1200 L CB -1.113 40.948 42.059 0.004 0.000 0.015 1200 L HN 1.274 nan 8.230 nan 0.000 0.100 1201 N N 0.000 118.703 118.700 0.004 0.000 1.763 1201 N HA 0.000 4.740 4.740 0.000 0.000 0.220 1201 N CA 0.000 nan 53.050 nan 0.000 0.885 1201 N CB 0.000 nan 38.487 nan 0.000 1.341 1201 N HN 0.000 nan 8.380 nan 0.000 0.667