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 1t62_1_A DATA FIRST_RESID 1001 DATA SEQUENCE MLKNVEVFWQ NFLDKHELDM LMPDVWMFGD GSSEMGNRLG QLVVSGRKTA DATA SEQUENCE TCSSLDIYKM EEEQLPKAGQ YDIILDGQSQ PLAIIRTTKV EIMPMNKVSE DATA SEQUENCE SFAQAEGXXX XXLDYWYEEH ARFFKEELAP YQLQFYPDML LVCQSFEVVD DATA SEQUENCE LYTXXXXXXX XHHHHH 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1001 M C 0.000 176.328 176.300 0.047 0.000 1.140 1001 M CA 0.000 55.362 55.300 0.103 0.000 0.988 1001 M CB 0.000 32.679 32.600 0.131 0.000 1.302 1002 L N 1.997 123.240 121.223 0.034 0.000 2.042 1002 L HA -0.147 4.194 4.340 0.000 0.000 0.210 1002 L C 1.871 178.772 176.870 0.052 0.000 1.076 1002 L CA 2.205 57.063 54.840 0.030 0.000 0.749 1002 L CB -0.564 41.507 42.059 0.019 0.000 0.893 1002 L HN 0.434 nan 8.230 nan 0.000 0.432 1003 K N 0.008 120.442 120.400 0.056 0.000 2.026 1003 K HA -0.177 4.143 4.320 0.000 0.000 0.208 1003 K C 1.837 178.509 176.600 0.120 0.000 1.048 1003 K CA 1.879 58.214 56.287 0.080 0.000 0.929 1003 K CB -0.251 32.290 32.500 0.069 0.000 0.713 1003 K HN 0.532 nan 8.250 nan 0.000 0.439 1004 N N 0.391 119.162 118.700 0.119 0.000 2.036 1004 N HA -0.191 4.549 4.740 0.000 0.000 0.195 1004 N C 1.837 177.461 175.510 0.191 0.000 1.037 1004 N CA 1.247 54.391 53.050 0.156 0.000 0.855 1004 N CB -0.101 38.415 38.487 0.049 0.000 1.033 1004 N HN -0.070 nan 8.380 nan 0.000 0.423 1005 V N 1.346 121.331 119.914 0.117 0.000 2.427 1005 V HA -0.201 3.920 4.120 0.000 0.000 0.248 1005 V C 2.239 178.482 176.094 0.249 0.000 1.051 1005 V CA 1.521 63.931 62.300 0.183 0.000 1.048 1005 V CB -0.421 31.441 31.823 0.065 0.000 0.666 1005 V HN 0.327 nan 8.190 nan 0.000 0.456 1006 E N -0.189 120.121 120.200 0.184 0.000 2.058 1006 E HA -0.205 4.145 4.350 0.000 0.000 0.194 1006 E C 2.175 178.933 176.600 0.264 0.000 0.997 1006 E CA 1.842 58.362 56.400 0.200 0.000 0.801 1006 E CB -0.016 29.767 29.700 0.138 0.000 0.746 1006 E HN 0.445 nan 8.360 nan 0.000 0.450 1007 V N 0.998 121.067 119.914 0.259 0.000 2.237 1007 V HA -0.260 3.861 4.120 0.000 0.000 0.245 1007 V C 2.164 178.486 176.094 0.380 0.000 1.046 1007 V CA 1.978 64.440 62.300 0.270 0.000 1.007 1007 V CB -0.817 31.157 31.823 0.251 0.000 0.638 1007 V HN 0.363 nan 8.190 nan 0.000 0.445 1008 F N -0.126 119.997 119.950 0.288 0.000 2.085 1008 F HA -0.292 4.235 4.527 0.000 0.000 0.299 1008 F C 2.297 178.308 175.800 0.353 0.000 1.096 1008 F CA 1.910 60.113 58.000 0.338 0.000 1.227 1008 F CB -0.696 38.533 39.000 0.382 0.000 0.983 1008 F HN 0.329 nan 8.300 nan 0.000 0.482 1009 W N 0.572 121.914 121.300 0.071 0.000 2.378 1009 W HA -0.270 4.390 4.660 0.000 0.000 0.313 1009 W C 2.438 178.997 176.519 0.067 0.000 1.197 1009 W CA 1.305 58.614 57.345 -0.059 0.000 1.304 1009 W CB -0.512 28.928 29.460 -0.034 0.000 1.148 1009 W HN 0.121 nan 8.180 nan 0.000 0.494 1010 Q N 1.252 121.162 119.800 0.183 0.000 2.077 1010 Q HA -0.280 4.060 4.340 0.000 0.000 0.206 1010 Q C 1.781 177.771 176.000 -0.016 0.000 0.989 1010 Q CA 2.465 58.287 55.803 0.032 0.000 0.853 1010 Q CB -1.153 27.645 28.738 0.101 0.000 0.907 1010 Q HN 0.275 nan 8.270 nan 0.000 0.418 1011 N N -1.051 117.699 118.700 0.082 0.000 2.104 1011 N HA -0.168 4.572 4.740 0.000 0.000 0.190 1011 N C 1.418 176.929 175.510 0.002 0.000 1.024 1011 N CA 1.474 54.562 53.050 0.064 0.000 0.853 1011 N CB -0.428 38.156 38.487 0.162 0.000 1.008 1011 N HN 0.364 nan 8.380 nan 0.000 0.424 1012 F N 0.611 120.463 119.950 -0.164 0.000 2.146 1012 F HA -0.036 4.491 4.527 0.000 0.000 0.298 1012 F C 1.783 177.415 175.800 -0.279 0.000 1.096 1012 F CA 0.993 58.862 58.000 -0.220 0.000 1.275 1012 F CB -0.140 38.635 39.000 -0.375 0.000 1.008 1012 F HN 0.041 nan 8.300 nan 0.000 0.480 1013 L N 0.142 121.092 121.223 -0.455 0.000 1.955 1013 L HA -0.269 4.071 4.340 0.000 0.000 0.213 1013 L C 2.323 178.979 176.870 -0.355 0.000 1.072 1013 L CA 1.747 56.280 54.840 -0.512 0.000 0.755 1013 L CB -0.982 40.806 42.059 -0.452 0.000 0.888 1013 L HN 0.116 nan 8.230 nan 0.000 0.432 1014 D N 0.150 120.402 120.400 -0.246 0.000 2.116 1014 D HA -0.260 4.380 4.640 0.000 0.000 0.193 1014 D C 2.023 178.178 176.300 -0.241 0.000 0.998 1014 D CA 1.465 55.353 54.000 -0.188 0.000 0.836 1014 D CB -0.259 40.468 40.800 -0.122 0.000 0.951 1014 D HN 0.267 nan 8.370 nan 0.000 0.449 1015 K N 0.112 120.325 120.400 -0.311 0.000 2.113 1015 K HA -0.185 4.135 4.320 0.000 0.000 0.208 1015 K C 1.289 177.506 176.600 -0.638 0.000 1.047 1015 K CA 1.322 57.340 56.287 -0.449 0.000 0.928 1015 K CB 0.049 32.244 32.500 -0.509 0.000 0.716 1015 K HN 0.333 nan 8.250 nan 0.000 0.446 1016 H N 0.071 118.886 119.070 -0.426 0.000 2.672 1016 H HA 0.153 4.709 4.556 0.000 0.000 0.277 1016 H C -0.638 174.519 175.328 -0.284 0.000 1.074 1016 H CA -0.041 55.775 56.048 -0.386 0.000 1.173 1016 H CB 0.470 29.877 29.762 -0.592 0.000 1.558 1016 H HN 0.273 nan 8.280 nan 0.000 0.539 1017 E N 1.088 121.179 120.200 -0.181 0.000 2.596 1017 E HA -0.188 4.162 4.350 0.000 0.000 0.154 1017 E C -1.139 175.390 176.600 -0.118 0.000 1.849 1017 E CA 0.256 56.576 56.400 -0.134 0.000 0.629 1017 E CB -1.117 28.526 29.700 -0.096 0.000 1.066 1017 E HN 0.332 nan 8.360 nan 0.000 0.334 1018 L N -0.583 120.550 121.223 -0.149 0.000 2.643 1018 L HA 0.524 4.864 4.340 0.000 0.000 0.257 1018 L C -1.080 175.713 176.870 -0.129 0.000 0.922 1018 L CA -0.909 53.858 54.840 -0.121 0.000 0.909 1018 L CB 1.689 43.672 42.059 -0.128 0.000 1.424 1018 L HN -0.089 nan 8.230 nan 0.000 0.422 1019 D N 3.416 123.779 120.400 -0.061 0.000 2.280 1019 D HA 0.784 5.424 4.640 0.000 0.000 0.243 1019 D C -0.890 175.427 176.300 0.028 0.000 1.129 1019 D CA 0.288 54.273 54.000 -0.025 0.000 0.848 1019 D CB 0.993 41.794 40.800 0.002 0.000 1.107 1019 D HN 0.730 nan 8.370 nan 0.000 0.471 1020 M N 3.004 122.652 119.600 0.081 0.000 2.365 1020 M HA 0.166 4.646 4.480 0.000 0.000 0.288 1020 M C -1.099 175.442 176.300 0.403 0.000 1.152 1020 M CA -0.977 54.457 55.300 0.223 0.000 0.948 1020 M CB 2.000 34.772 32.600 0.288 0.000 1.729 1020 M HN 0.033 nan 8.290 nan 0.000 0.487 1021 L N 1.947 123.343 121.223 0.288 0.000 2.473 1021 L HA 0.338 4.678 4.340 0.000 0.000 0.268 1021 L C 0.339 177.310 176.870 0.167 0.000 1.215 1021 L CA 0.513 55.486 54.840 0.220 0.000 0.823 1021 L CB 0.296 42.416 42.059 0.101 0.000 1.099 1021 L HN 0.825 nan 8.230 nan 0.000 0.483 1022 M N 5.060 124.583 119.600 -0.127 0.000 2.249 1022 M HA 0.139 4.619 4.480 0.000 0.000 0.340 1022 M C -1.843 174.107 176.300 -0.584 0.000 1.166 1022 M CA -0.754 54.062 55.300 -0.806 0.000 1.115 1022 M CB 0.747 33.041 32.600 -0.509 0.000 1.606 1022 M HN 0.443 nan 8.290 nan 0.000 0.448 1023 P HA 0.264 nan 4.420 nan 0.000 0.333 1023 P C -1.156 175.997 177.300 -0.245 0.000 1.315 1023 P CA -0.294 62.578 63.100 -0.380 0.000 0.746 1023 P CB 0.355 31.828 31.700 -0.378 0.000 1.575 1024 D N -0.857 119.494 120.400 -0.082 0.000 2.312 1024 D HA 0.339 4.979 4.640 0.000 0.000 0.248 1024 D C -0.390 175.889 176.300 -0.036 0.000 1.086 1024 D CA -0.075 53.948 54.000 0.038 0.000 0.948 1024 D CB 0.962 41.901 40.800 0.232 0.000 1.162 1024 D HN 0.151 nan 8.370 nan 0.000 0.446 1025 V N -0.364 119.560 119.914 0.017 0.000 2.531 1025 V HA 0.882 5.002 4.120 0.000 0.000 0.301 1025 V C -0.958 175.145 176.094 0.015 0.000 1.034 1025 V CA -0.744 61.470 62.300 -0.143 0.000 0.865 1025 V CB 1.594 33.344 31.823 -0.121 0.000 0.995 1025 V HN 0.691 nan 8.190 nan 0.000 0.424 1026 W N 3.884 125.100 121.300 -0.141 0.000 2.982 1026 W HA 0.693 5.353 4.660 0.000 0.000 0.344 1026 W C -1.537 174.870 176.519 -0.188 0.000 1.215 1026 W CA -1.005 56.248 57.345 -0.154 0.000 1.182 1026 W CB 1.517 30.870 29.460 -0.178 0.000 1.437 1026 W HN 0.914 nan 8.180 nan 0.000 0.570 1027 M N 0.719 120.437 119.600 0.197 0.000 2.528 1027 M HA 0.710 5.190 4.480 0.000 0.000 0.321 1027 M C -1.732 174.718 176.300 0.250 0.000 1.153 1027 M CA -0.562 54.819 55.300 0.134 0.000 0.951 1027 M CB 2.388 35.060 32.600 0.120 0.000 1.705 1027 M HN 0.228 nan 8.290 nan 0.000 0.451 1028 F N 1.165 121.297 119.950 0.304 0.000 2.406 1028 F HA 0.754 5.281 4.527 0.000 0.000 0.327 1028 F C 1.272 177.173 175.800 0.167 0.000 1.153 1028 F CA 1.216 59.383 58.000 0.278 0.000 1.218 1028 F CB 1.090 40.217 39.000 0.212 0.000 1.215 1028 F HN 1.004 nan 8.300 nan 0.000 0.570 1029 G N 2.006 111.005 108.800 0.332 0.000 2.479 1029 G HA2 -0.184 3.777 3.960 0.000 0.000 0.686 1029 G HA3 -0.184 3.777 3.960 0.000 0.000 0.686 1029 G C -0.144 174.974 174.900 0.363 0.000 1.295 1029 G CA -0.312 44.946 45.100 0.264 0.000 0.922 1029 G HN 0.670 nan 8.290 nan 0.000 0.582 1030 D N -0.683 119.923 120.400 0.344 0.000 2.178 1030 D HA 0.268 4.908 4.640 0.000 0.000 0.201 1030 D C 2.086 178.412 176.300 0.043 0.000 0.980 1030 D CA 3.340 57.431 54.000 0.152 0.000 0.842 1030 D CB -0.215 40.627 40.800 0.071 0.000 0.948 1030 D HN 1.874 nan 8.370 nan 0.000 0.472 1031 G N -1.215 107.630 108.800 0.074 0.000 2.738 1031 G HA2 -0.167 3.793 3.960 0.000 0.000 0.195 1031 G HA3 -0.167 3.793 3.960 0.000 0.000 0.195 1031 G C 0.264 175.183 174.900 0.031 0.000 1.001 1031 G CA 0.216 45.340 45.100 0.040 0.000 0.759 1031 G HN 0.560 nan 8.290 nan 0.000 0.494 1032 S N 1.110 116.828 115.700 0.031 0.000 2.572 1032 S HA 0.496 4.966 4.470 0.000 0.000 0.279 1032 S C 1.784 176.403 174.600 0.031 0.000 1.341 1032 S CA 0.936 59.148 58.200 0.019 0.000 1.043 1032 S CB 1.623 64.832 63.200 0.015 0.000 0.887 1032 S HN 1.403 nan 8.310 nan 0.000 0.516 1033 S N 1.634 117.344 115.700 0.018 0.000 2.402 1033 S HA -0.138 4.332 4.470 0.000 0.000 0.229 1033 S C 1.283 175.899 174.600 0.027 0.000 1.021 1033 S CA 0.971 59.184 58.200 0.021 0.000 0.974 1033 S CB -0.677 62.526 63.200 0.005 0.000 0.800 1033 S HN 0.807 nan 8.310 nan 0.000 0.484 1034 E N 1.706 121.919 120.200 0.021 0.000 2.007 1034 E HA -0.058 4.292 4.350 0.000 0.000 0.194 1034 E C 2.103 178.721 176.600 0.030 0.000 0.999 1034 E CA 1.465 57.877 56.400 0.019 0.000 0.811 1034 E CB -0.455 29.251 29.700 0.011 0.000 0.762 1034 E HN 0.530 nan 8.360 nan 0.000 0.450 1035 M N 0.256 119.878 119.600 0.037 0.000 2.149 1035 M HA -0.136 4.344 4.480 0.000 0.000 0.261 1035 M C 2.061 178.411 176.300 0.083 0.000 1.064 1035 M CA 2.079 57.408 55.300 0.048 0.000 1.102 1035 M CB -0.286 32.351 32.600 0.061 0.000 1.369 1035 M HN 0.262 nan 8.290 nan 0.000 0.408 1036 G N -0.218 108.641 108.800 0.098 0.000 2.418 1036 G HA2 -0.231 3.729 3.960 0.000 0.000 0.217 1036 G HA3 -0.231 3.729 3.960 0.000 0.000 0.217 1036 G C 1.142 176.109 174.900 0.111 0.000 1.158 1036 G CA 1.240 46.422 45.100 0.136 0.000 0.771 1036 G HN 0.597 nan 8.290 nan 0.000 0.545 1037 N N -0.118 118.622 118.700 0.065 0.000 2.106 1037 N HA -0.082 4.658 4.740 0.000 0.000 0.188 1037 N C 2.291 177.823 175.510 0.037 0.000 1.029 1037 N CA 0.793 53.871 53.050 0.046 0.000 0.848 1037 N CB -0.087 38.417 38.487 0.028 0.000 1.007 1037 N HN 0.098 nan 8.380 nan 0.000 0.423 1038 R N 1.323 121.840 120.500 0.028 0.000 2.082 1038 R HA -0.050 4.290 4.340 0.000 0.000 0.234 1038 R C 1.805 178.102 176.300 -0.004 0.000 1.136 1038 R CA 1.341 57.446 56.100 0.010 0.000 0.935 1038 R CB -0.857 29.445 30.300 0.004 0.000 0.842 1038 R HN 0.102 nan 8.270 nan 0.000 0.430 1039 L N 0.056 121.279 121.223 0.000 0.000 2.083 1039 L HA 0.073 4.413 4.340 0.000 0.000 0.209 1039 L C 2.301 179.114 176.870 -0.095 0.000 1.083 1039 L CA 2.212 57.011 54.840 -0.068 0.000 0.752 1039 L CB -1.323 40.724 42.059 -0.021 0.000 0.899 1039 L HN 0.481 nan 8.230 nan 0.000 0.433 1040 G N -1.814 107.014 108.800 0.047 0.000 2.422 1040 G HA2 -0.256 3.704 3.960 0.000 0.000 0.218 1040 G HA3 -0.256 3.704 3.960 0.000 0.000 0.218 1040 G C 1.575 176.495 174.900 0.033 0.000 1.146 1040 G CA 0.234 45.389 45.100 0.091 0.000 0.769 1040 G HN 0.282 nan 8.290 nan 0.000 0.547 1041 Q N 0.089 119.899 119.800 0.017 0.000 2.046 1041 Q HA 0.091 4.431 4.340 0.000 0.000 0.200 1041 Q C 2.825 178.824 176.000 -0.000 0.000 0.975 1041 Q CA 0.761 56.572 55.803 0.014 0.000 0.836 1041 Q CB -0.524 28.220 28.738 0.010 0.000 0.896 1041 Q HN 0.511 nan 8.270 nan 0.000 0.428 1042 L N -0.206 121.001 121.223 -0.027 0.000 2.129 1042 L HA -0.211 4.129 4.340 0.000 0.000 0.212 1042 L C 2.400 179.251 176.870 -0.031 0.000 1.087 1042 L CA 0.762 55.579 54.840 -0.038 0.000 0.757 1042 L CB -0.464 41.556 42.059 -0.066 0.000 0.896 1042 L HN 0.045 nan 8.230 nan 0.000 0.434 1043 V N -0.913 118.978 119.914 -0.039 0.000 2.283 1043 V HA -0.213 3.908 4.120 0.000 0.000 0.243 1043 V C 2.361 178.511 176.094 0.094 0.000 1.039 1043 V CA 1.455 63.780 62.300 0.042 0.000 1.016 1043 V CB -0.014 31.834 31.823 0.042 0.000 0.650 1043 V HN 0.178 nan 8.190 nan 0.000 0.449 1044 V N 0.217 120.179 119.914 0.080 0.000 2.469 1044 V HA -0.239 3.881 4.120 0.000 0.000 0.251 1044 V C 2.445 178.580 176.094 0.068 0.000 1.064 1044 V CA 2.246 64.599 62.300 0.088 0.000 1.066 1044 V CB -0.840 31.027 31.823 0.073 0.000 0.667 1044 V HN 0.573 nan 8.190 nan 0.000 0.461 1045 S N -0.286 115.440 115.700 0.043 0.000 2.428 1045 S HA 0.125 4.595 4.470 0.000 0.000 0.230 1045 S C 1.803 176.420 174.600 0.027 0.000 1.014 1045 S CA 1.047 59.265 58.200 0.030 0.000 0.957 1045 S CB 0.063 63.272 63.200 0.013 0.000 0.784 1045 S HN 0.992 nan 8.310 nan 0.000 0.499 1046 G N 1.114 109.931 108.800 0.029 0.000 2.175 1046 G HA2 -0.268 3.692 3.960 0.000 0.000 0.244 1046 G HA3 -0.268 3.692 3.960 0.000 0.000 0.244 1046 G C 0.851 175.740 174.900 -0.020 0.000 0.982 1046 G CA 0.329 45.438 45.100 0.015 0.000 0.641 1046 G HN 0.463 nan 8.290 nan 0.000 0.527 1047 R N 0.013 120.500 120.500 -0.023 0.000 2.127 1047 R HA 0.144 4.484 4.340 0.000 0.000 0.217 1047 R C 1.353 177.612 176.300 -0.069 0.000 1.074 1047 R CA 1.098 57.176 56.100 -0.037 0.000 0.991 1047 R CB 0.142 30.427 30.300 -0.024 0.000 0.895 1047 R HN 0.307 nan 8.270 nan 0.000 0.450 1048 K N 1.587 121.938 120.400 -0.082 0.000 2.334 1048 K HA 0.095 4.415 4.320 0.000 0.000 0.265 1048 K C -0.437 176.030 176.600 -0.222 0.000 1.039 1048 K CA -0.077 56.134 56.287 -0.127 0.000 0.920 1048 K CB 1.170 33.595 32.500 -0.125 0.000 1.160 1048 K HN -0.027 nan 8.250 nan 0.000 0.451 1049 T N 0.300 114.620 114.554 -0.390 0.000 3.266 1049 T HA 0.498 4.848 4.350 0.000 0.000 0.278 1049 T C -0.114 173.963 174.700 -1.037 0.000 1.010 1049 T CA -0.468 61.124 62.100 -0.847 0.000 0.909 1049 T CB 0.595 69.183 68.868 -0.467 0.000 1.122 1049 T HN 0.416 nan 8.240 nan 0.000 0.536 1050 A N 0.378 122.878 122.820 -0.533 0.000 2.612 1050 A HA 0.876 5.196 4.320 0.000 0.000 0.293 1050 A C -0.677 177.189 177.584 0.469 0.000 1.075 1050 A CA -0.758 51.298 52.037 0.031 0.000 0.680 1050 A CB 1.741 20.720 19.000 -0.036 0.000 1.279 1050 A HN 0.338 nan 8.150 nan 0.000 0.411 1051 T N -0.768 114.213 114.554 0.712 0.000 2.889 1051 T HA 0.613 4.963 4.350 0.000 0.000 0.315 1051 T C -1.055 174.055 174.700 0.684 0.000 1.291 1051 T CA 0.144 62.661 62.100 0.696 0.000 1.028 1051 T CB 0.770 70.150 68.868 0.853 0.000 1.235 1051 T HN 2.080 nan 8.240 nan 0.000 0.491 1052 C N 2.366 122.046 119.300 0.633 0.000 2.712 1052 C HA 1.019 5.479 4.460 0.000 0.000 0.308 1052 C C -0.088 175.198 174.990 0.493 0.000 1.201 1052 C CA -0.694 58.660 59.018 0.560 0.000 1.554 1052 C CB 0.603 28.769 27.740 0.710 0.000 2.117 1052 C HN 1.074 nan 8.230 nan 0.000 0.480 1053 S N 0.749 116.641 115.700 0.319 0.000 2.599 1053 S HA 0.692 5.162 4.470 0.000 0.000 0.287 1053 S C -0.563 174.089 174.600 0.086 0.000 1.105 1053 S CA -0.291 58.086 58.200 0.296 0.000 0.899 1053 S CB 1.398 64.742 63.200 0.239 0.000 1.100 1053 S HN 1.419 nan 8.310 nan 0.000 0.482 1054 S N 1.394 117.099 115.700 0.008 0.000 2.510 1054 S HA 0.157 4.627 4.470 0.000 0.000 0.279 1054 S C 1.007 175.660 174.600 0.089 0.000 1.284 1054 S CA -0.870 57.250 58.200 -0.134 0.000 1.059 1054 S CB -0.089 63.049 63.200 -0.102 0.000 0.901 1054 S HN 0.735 nan 8.310 nan 0.000 0.491 1055 L N 4.536 125.774 121.223 0.025 0.000 2.023 1055 L HA -0.004 4.336 4.340 0.000 0.000 0.205 1055 L C 1.452 178.390 176.870 0.114 0.000 1.073 1055 L CA 2.074 56.961 54.840 0.078 0.000 0.745 1055 L CB -1.510 40.506 42.059 -0.073 0.000 0.900 1055 L HN 0.657 nan 8.230 nan 0.000 0.435 1056 D N 0.463 120.863 120.400 0.000 0.000 2.172 1056 D HA -0.246 4.394 4.640 0.000 0.000 0.196 1056 D C 2.212 178.482 176.300 -0.050 0.000 0.999 1056 D CA 1.016 55.001 54.000 -0.026 0.000 0.856 1056 D CB -0.179 40.594 40.800 -0.044 0.000 0.934 1056 D HN 0.291 nan 8.370 nan 0.000 0.453 1057 I N 0.353 120.864 120.570 -0.097 0.000 2.567 1057 I HA -0.200 3.970 4.170 0.000 0.000 0.257 1057 I C 0.136 176.095 176.117 -0.263 0.000 1.184 1057 I CA 0.606 61.736 61.300 -0.283 0.000 1.451 1057 I CB -0.602 37.174 38.000 -0.374 0.000 1.089 1057 I HN -0.060 nan 8.210 nan 0.000 0.441 1058 Y N 1.735 121.946 120.300 -0.149 0.000 2.411 1058 Y HA 0.025 4.575 4.550 0.000 0.000 0.333 1058 Y C 1.009 176.850 175.900 -0.099 0.000 1.186 1058 Y CA 0.138 58.171 58.100 -0.113 0.000 1.381 1058 Y CB 0.365 38.770 38.460 -0.091 0.000 1.273 1058 Y HN -0.065 nan 8.280 nan 0.000 0.546 1059 K N 4.682 125.108 120.400 0.044 0.000 2.184 1059 K HA 0.113 4.433 4.320 0.000 0.000 0.259 1059 K C 0.669 177.290 176.600 0.035 0.000 1.119 1059 K CA -0.255 56.040 56.287 0.013 0.000 0.991 1059 K CB 0.379 32.870 32.500 -0.014 0.000 1.522 1059 K HN 0.711 nan 8.250 nan 0.000 0.405 1060 M N 0.947 120.563 119.600 0.027 0.000 2.252 1060 M HA -0.233 4.247 4.480 0.000 0.000 0.255 1060 M C 1.005 177.308 176.300 0.004 0.000 1.085 1060 M CA 1.825 57.131 55.300 0.010 0.000 1.059 1060 M CB -0.372 32.223 32.600 -0.008 0.000 1.375 1060 M HN 0.490 nan 8.290 nan 0.000 0.409 1061 E N -1.058 119.144 120.200 0.004 0.000 2.460 1061 E HA 0.052 4.402 4.350 0.000 0.000 0.200 1061 E C 1.423 178.026 176.600 0.005 0.000 1.011 1061 E CA 0.266 56.666 56.400 0.001 0.000 0.912 1061 E CB 0.279 29.978 29.700 -0.002 0.000 0.953 1061 E HN 0.595 nan 8.360 nan 0.000 0.494 1062 E N 0.653 120.858 120.200 0.010 0.000 2.364 1062 E HA 0.018 4.368 4.350 0.000 0.000 0.196 1062 E C 0.170 176.781 176.600 0.019 0.000 0.990 1062 E CA 0.260 56.666 56.400 0.010 0.000 0.886 1062 E CB 0.650 30.353 29.700 0.005 0.000 0.866 1062 E HN 0.262 nan 8.360 nan 0.000 0.493 1063 E N -0.291 119.928 120.200 0.032 0.000 2.449 1063 E HA 0.377 4.727 4.350 0.000 0.000 0.278 1063 E C -0.933 175.696 176.600 0.048 0.000 0.992 1063 E CA -0.867 55.562 56.400 0.048 0.000 0.807 1063 E CB 1.196 30.942 29.700 0.076 0.000 1.350 1063 E HN -0.175 nan 8.360 nan 0.000 0.462 1064 Q N 0.410 120.235 119.800 0.042 0.000 2.306 1064 Q HA 0.521 4.861 4.340 0.000 0.000 0.269 1064 Q C -0.460 175.527 176.000 -0.021 0.000 1.053 1064 Q CA -1.065 54.740 55.803 0.003 0.000 0.879 1064 Q CB 1.968 30.704 28.738 -0.003 0.000 1.344 1064 Q HN 0.402 nan 8.270 nan 0.000 0.464 1065 L N 1.907 123.059 121.223 -0.120 0.000 2.399 1065 L HA 0.414 4.754 4.340 0.000 0.000 0.266 1065 L C -2.014 174.778 176.870 -0.131 0.000 1.114 1065 L CA -2.201 52.485 54.840 -0.257 0.000 0.804 1065 L CB -0.027 41.813 42.059 -0.365 0.000 1.146 1065 L HN 0.343 nan 8.230 nan 0.000 0.451 1066 P HA 0.018 nan 4.420 nan 0.000 0.262 1066 P C -1.061 176.222 177.300 -0.027 0.000 1.182 1066 P CA 0.212 63.298 63.100 -0.023 0.000 0.761 1066 P CB 0.492 32.198 31.700 0.009 0.000 0.795 1067 K N 1.455 121.855 120.400 0.001 0.000 2.221 1067 K HA 0.606 4.926 4.320 0.000 0.000 0.243 1067 K C 0.047 176.653 176.600 0.009 0.000 0.968 1067 K CA -1.062 55.224 56.287 -0.002 0.000 0.846 1067 K CB 1.836 34.338 32.500 0.002 0.000 1.141 1067 K HN 0.473 nan 8.250 nan 0.000 0.434 1068 A N 0.044 122.867 122.820 0.005 0.000 2.511 1068 A HA 0.427 4.747 4.320 0.000 0.000 0.242 1068 A C 1.177 178.754 177.584 -0.012 0.000 1.069 1068 A CA 1.161 53.201 52.037 0.005 0.000 0.763 1068 A CB -0.675 18.328 19.000 0.006 0.000 1.001 1068 A HN 0.944 nan 8.150 nan 0.000 0.498 1069 G N 0.749 109.520 108.800 -0.048 0.000 2.213 1069 G HA2 -0.242 3.719 3.960 0.000 0.000 0.236 1069 G HA3 -0.242 3.719 3.960 0.000 0.000 0.236 1069 G C 0.295 175.080 174.900 -0.191 0.000 0.991 1069 G CA 0.494 45.534 45.100 -0.100 0.000 0.629 1069 G HN 1.506 nan 8.290 nan 0.000 0.517 1070 Q N -0.372 119.359 119.800 -0.115 0.000 2.317 1070 Q HA 0.697 5.037 4.340 0.000 0.000 0.229 1070 Q C -0.532 175.356 176.000 -0.186 0.000 0.984 1070 Q CA -0.774 54.996 55.803 -0.055 0.000 0.911 1070 Q CB 0.878 29.649 28.738 0.055 0.000 1.217 1070 Q HN 0.404 nan 8.270 nan 0.000 0.501 1071 Y N -0.378 119.977 120.300 0.092 0.000 2.487 1071 Y HA 0.490 5.040 4.550 0.000 0.000 0.337 1071 Y C -0.992 174.883 175.900 -0.043 0.000 1.076 1071 Y CA -0.750 57.378 58.100 0.046 0.000 1.115 1071 Y CB 2.289 40.824 38.460 0.125 0.000 1.235 1071 Y HN 0.707 nan 8.280 nan 0.000 0.468 1072 D N 1.028 121.460 120.400 0.054 0.000 2.753 1072 D HA 0.482 5.122 4.640 0.000 0.000 0.224 1072 D C -1.270 174.838 176.300 -0.319 0.000 1.213 1072 D CA -0.460 53.468 54.000 -0.120 0.000 0.833 1072 D CB 2.101 42.892 40.800 -0.016 0.000 1.607 1072 D HN 0.300 nan 8.370 nan 0.000 0.463 1073 I N 2.063 122.368 120.570 -0.442 0.000 2.336 1073 I HA 0.317 4.487 4.170 0.000 0.000 0.292 1073 I C -0.517 175.261 176.117 -0.564 0.000 0.991 1073 I CA -0.825 60.253 61.300 -0.369 0.000 1.227 1073 I CB 0.886 38.729 38.000 -0.262 0.000 1.366 1073 I HN 0.163 nan 8.210 nan 0.000 0.466 1074 I N 7.372 127.698 120.570 -0.407 0.000 2.385 1074 I HA 0.444 4.614 4.170 0.000 0.000 0.294 1074 I C 0.049 176.044 176.117 -0.204 0.000 0.988 1074 I CA -0.488 60.549 61.300 -0.439 0.000 1.265 1074 I CB 1.119 38.974 38.000 -0.242 0.000 1.388 1074 I HN 0.386 nan 8.210 nan 0.000 0.480 1075 L N 4.420 125.531 121.223 -0.186 0.000 2.303 1075 L HA 0.501 4.841 4.340 0.000 0.000 0.266 1075 L C -0.177 176.680 176.870 -0.022 0.000 1.011 1075 L CA -1.053 53.726 54.840 -0.102 0.000 0.818 1075 L CB 1.859 43.861 42.059 -0.094 0.000 1.326 1075 L HN 0.551 nan 8.230 nan 0.000 0.435 1076 D N -0.145 120.246 120.400 -0.015 0.000 2.506 1076 D HA 0.174 4.814 4.640 0.000 0.000 0.272 1076 D C 1.198 177.515 176.300 0.029 0.000 1.214 1076 D CA -0.298 53.717 54.000 0.025 0.000 1.067 1076 D CB 0.615 41.421 40.800 0.010 0.000 1.117 1076 D HN 0.565 nan 8.370 nan 0.000 0.578 1077 G N -1.372 107.451 108.800 0.038 0.000 2.501 1077 G HA2 -0.264 3.696 3.960 0.000 0.000 0.220 1077 G HA3 -0.264 3.696 3.960 0.000 0.000 0.220 1077 G C 1.186 176.091 174.900 0.009 0.000 1.114 1077 G CA 0.576 45.696 45.100 0.033 0.000 0.757 1077 G HN 0.385 nan 8.290 nan 0.000 0.559 1078 Q N -0.322 119.475 119.800 -0.005 0.000 2.280 1078 Q HA 0.342 4.682 4.340 0.000 0.000 0.201 1078 Q C 1.177 177.160 176.000 -0.028 0.000 0.890 1078 Q CA 0.145 55.934 55.803 -0.023 0.000 0.947 1078 Q CB 0.330 29.051 28.738 -0.028 0.000 1.081 1078 Q HN 0.233 nan 8.270 nan 0.000 0.502 1079 S N 0.235 115.923 115.700 -0.020 0.000 3.748 1079 S HA -0.180 4.290 4.470 0.000 0.000 0.329 1079 S C -0.478 174.089 174.600 -0.055 0.000 1.104 1079 S CA 0.577 58.762 58.200 -0.025 0.000 0.954 1079 S CB -1.230 61.965 63.200 -0.007 0.000 0.910 1079 S HN 0.514 nan 8.310 nan 0.000 0.494 1080 Q N 1.139 120.889 119.800 -0.084 0.000 2.274 1080 Q HA 0.433 4.773 4.340 0.000 0.000 0.260 1080 Q C -2.525 173.339 176.000 -0.226 0.000 0.974 1080 Q CA -2.465 53.245 55.803 -0.155 0.000 0.876 1080 Q CB 1.397 30.057 28.738 -0.131 0.000 1.297 1080 Q HN 0.163 nan 8.270 nan 0.000 0.446 1081 P HA -0.073 nan 4.420 nan 0.000 0.264 1081 P C -0.256 176.844 177.300 -0.334 0.000 1.193 1081 P CA 0.520 63.344 63.100 -0.460 0.000 0.763 1081 P CB 1.006 32.182 31.700 -0.874 0.000 0.810 1082 L N 1.901 123.054 121.223 -0.118 0.000 2.433 1082 L HA 0.427 4.768 4.340 0.000 0.000 0.200 1082 L C 1.155 178.083 176.870 0.095 0.000 1.059 1082 L CA 0.616 55.456 54.840 -0.001 0.000 0.835 1082 L CB 0.112 42.191 42.059 0.033 0.000 1.076 1082 L HN 0.497 nan 8.230 nan 0.000 0.481 1083 A N -0.102 122.831 122.820 0.189 0.000 2.515 1083 A HA 0.523 4.843 4.320 0.000 0.000 0.292 1083 A C -1.905 175.844 177.584 0.275 0.000 1.065 1083 A CA -0.469 51.786 52.037 0.364 0.000 0.641 1083 A CB 1.020 20.157 19.000 0.227 0.000 1.306 1083 A HN 0.097 nan 8.150 nan 0.000 0.441 1084 I N 0.218 120.877 120.570 0.148 0.000 2.509 1084 I HA 0.860 5.030 4.170 0.000 0.000 0.293 1084 I C -0.816 175.302 176.117 0.001 0.000 1.020 1084 I CA -1.086 60.172 61.300 -0.070 0.000 1.088 1084 I CB 1.429 39.217 38.000 -0.354 0.000 1.267 1084 I HN 0.843 nan 8.210 nan 0.000 0.430 1085 I N 3.160 123.729 120.570 -0.002 0.000 2.846 1085 I HA 0.658 4.828 4.170 0.000 0.000 0.307 1085 I C -0.902 175.263 176.117 0.079 0.000 1.053 1085 I CA -1.005 60.340 61.300 0.076 0.000 1.050 1085 I CB 1.999 39.974 38.000 -0.042 0.000 1.239 1085 I HN 0.769 nan 8.210 nan 0.000 0.439 1086 R N 2.281 122.830 120.500 0.081 0.000 2.494 1086 R HA 0.500 4.840 4.340 0.000 0.000 0.305 1086 R C -1.077 175.245 176.300 0.037 0.000 0.959 1086 R CA -0.272 55.742 56.100 -0.144 0.000 0.864 1086 R CB 1.849 32.008 30.300 -0.234 0.000 1.159 1086 R HN 0.822 nan 8.270 nan 0.000 0.446 1087 T N 3.313 117.866 114.554 -0.001 0.000 2.737 1087 T HA 0.073 4.423 4.350 0.000 0.000 0.296 1087 T C 1.136 175.875 174.700 0.064 0.000 0.922 1087 T CA -0.144 62.029 62.100 0.122 0.000 1.079 1087 T CB 1.239 70.174 68.868 0.113 0.000 0.892 1087 T HN 0.771 nan 8.240 nan 0.000 0.514 1088 T N 0.466 115.080 114.554 0.100 0.000 3.081 1088 T HA 0.288 4.638 4.350 0.000 0.000 0.250 1088 T C 0.453 175.183 174.700 0.049 0.000 1.100 1088 T CA -0.066 62.067 62.100 0.056 0.000 1.038 1088 T CB 0.305 69.206 68.868 0.054 0.000 0.962 1088 T HN 0.484 nan 8.240 nan 0.000 0.516 1089 K N -0.152 120.289 120.400 0.068 0.000 2.660 1089 K HA 0.492 4.812 4.320 0.000 0.000 0.285 1089 K C -2.441 174.191 176.600 0.052 0.000 0.997 1089 K CA -0.654 55.660 56.287 0.045 0.000 0.861 1089 K CB 2.359 34.881 32.500 0.037 0.000 1.469 1089 K HN -0.024 nan 8.250 nan 0.000 0.395 1090 V N 2.044 121.965 119.914 0.011 0.000 2.567 1090 V HA 0.370 4.490 4.120 0.000 0.000 0.298 1090 V C -0.981 175.077 176.094 -0.059 0.000 1.047 1090 V CA -0.711 61.581 62.300 -0.014 0.000 0.880 1090 V CB 1.657 33.463 31.823 -0.028 0.000 1.009 1090 V HN 0.759 nan 8.190 nan 0.000 0.429 1091 E N 4.530 124.671 120.200 -0.099 0.000 2.248 1091 E HA 0.571 4.921 4.350 0.000 0.000 0.267 1091 E C -1.350 175.145 176.600 -0.175 0.000 0.877 1091 E CA -0.812 55.508 56.400 -0.134 0.000 0.759 1091 E CB 1.804 31.413 29.700 -0.151 0.000 1.182 1091 E HN 0.500 nan 8.360 nan 0.000 0.418 1092 I N 4.444 124.923 120.570 -0.152 0.000 2.428 1092 I HA 0.339 4.509 4.170 0.000 0.000 0.289 1092 I C 0.166 176.187 176.117 -0.160 0.000 1.019 1092 I CA -0.090 61.118 61.300 -0.154 0.000 1.351 1092 I CB 0.724 38.646 38.000 -0.130 0.000 1.412 1092 I HN 0.689 nan 8.210 nan 0.000 0.513 1093 M N 7.289 126.791 119.600 -0.163 0.000 2.421 1093 M HA 0.371 4.851 4.480 0.000 0.000 0.287 1093 M C -2.774 173.472 176.300 -0.090 0.000 1.183 1093 M CA -1.448 53.765 55.300 -0.146 0.000 0.916 1093 M CB 3.324 35.795 32.600 -0.215 0.000 1.701 1093 M HN 0.165 nan 8.290 nan 0.000 0.470 1094 P HA 0.311 nan 4.420 nan 0.000 0.279 1094 P C 0.351 177.685 177.300 0.056 0.000 1.239 1094 P CA -0.352 62.735 63.100 -0.022 0.000 0.789 1094 P CB 0.717 32.393 31.700 -0.039 0.000 0.933 1095 M N 1.883 121.581 119.600 0.163 0.000 2.082 1095 M HA -0.227 4.254 4.480 0.000 0.000 0.258 1095 M C 0.866 177.371 176.300 0.341 0.000 1.069 1095 M CA 2.132 57.670 55.300 0.396 0.000 1.102 1095 M CB -0.995 31.959 32.600 0.590 0.000 1.336 1095 M HN 0.453 nan 8.290 nan 0.000 0.404 1096 N N 0.749 119.536 118.700 0.145 0.000 2.542 1096 N HA -0.026 4.714 4.740 0.000 0.000 0.234 1096 N C 0.368 175.837 175.510 -0.068 0.000 1.257 1096 N CA 0.328 53.326 53.050 -0.086 0.000 0.883 1096 N CB -0.023 38.354 38.487 -0.184 0.000 1.197 1096 N HN 0.276 nan 8.380 nan 0.000 0.488 1097 K N -0.244 120.129 120.400 -0.045 0.000 2.598 1097 K HA 0.066 4.386 4.320 0.000 0.000 0.169 1097 K C -1.103 175.427 176.600 -0.117 0.000 1.370 1097 K CA -0.092 56.146 56.287 -0.081 0.000 1.121 1097 K CB 0.444 32.902 32.500 -0.070 0.000 1.178 1097 K HN 0.068 nan 8.250 nan 0.000 0.536 1098 V N 3.200 123.018 119.914 -0.160 0.000 2.585 1098 V HA 0.038 4.158 4.120 0.000 0.000 0.296 1098 V C 0.671 176.617 176.094 -0.246 0.000 1.035 1098 V CA 0.132 62.279 62.300 -0.254 0.000 1.084 1098 V CB 1.107 32.607 31.823 -0.538 0.000 0.953 1098 V HN 0.447 nan 8.190 nan 0.000 0.483 1099 S N 2.887 118.491 115.700 -0.161 0.000 2.548 1099 S HA 0.153 4.623 4.470 0.000 0.000 0.277 1099 S C 0.850 175.357 174.600 -0.154 0.000 1.315 1099 S CA -0.387 57.740 58.200 -0.122 0.000 1.050 1099 S CB 1.158 64.319 63.200 -0.064 0.000 0.918 1099 S HN 0.761 nan 8.310 nan 0.000 0.497 1100 E N 2.232 122.342 120.200 -0.150 0.000 2.396 1100 E HA -0.106 4.244 4.350 0.000 0.000 0.200 1100 E C 1.823 178.357 176.600 -0.110 0.000 1.023 1100 E CA 1.176 57.481 56.400 -0.159 0.000 0.857 1100 E CB -0.418 29.225 29.700 -0.096 0.000 0.775 1100 E HN 0.719 nan 8.360 nan 0.000 0.525 1101 S N -1.257 114.405 115.700 -0.064 0.000 2.355 1101 S HA -0.129 4.341 4.470 0.000 0.000 0.222 1101 S C 1.705 176.306 174.600 0.002 0.000 1.031 1101 S CA 1.116 59.301 58.200 -0.025 0.000 0.993 1101 S CB -0.432 62.765 63.200 -0.004 0.000 0.859 1101 S HN 0.528 nan 8.310 nan 0.000 0.453 1102 F N 1.972 121.841 119.950 -0.135 0.000 2.187 1102 F HA 0.169 4.696 4.527 0.000 0.000 0.295 1102 F C 2.285 178.020 175.800 -0.108 0.000 1.091 1102 F CA 1.075 59.011 58.000 -0.107 0.000 1.308 1102 F CB -0.683 38.247 39.000 -0.116 0.000 1.030 1102 F HN 0.268 nan 8.300 nan 0.000 0.487 1103 A N 0.884 123.507 122.820 -0.328 0.000 1.917 1103 A HA -0.333 3.988 4.320 0.000 0.000 0.219 1103 A C 2.137 179.614 177.584 -0.177 0.000 1.182 1103 A CA 2.224 53.969 52.037 -0.486 0.000 0.633 1103 A CB -1.171 17.332 19.000 -0.829 0.000 0.819 1103 A HN 0.738 nan 8.150 nan 0.000 0.448 1104 Q N -0.989 118.725 119.800 -0.144 0.000 2.187 1104 Q HA 0.214 4.554 4.340 0.000 0.000 0.199 1104 Q C 1.935 177.875 176.000 -0.101 0.000 0.957 1104 Q CA 1.395 57.159 55.803 -0.065 0.000 0.857 1104 Q CB -0.490 28.221 28.738 -0.044 0.000 0.929 1104 Q HN 0.447 nan 8.270 nan 0.000 0.453 1105 A N 1.277 123.994 122.820 -0.172 0.000 1.972 1105 A HA -0.215 4.105 4.320 0.000 0.000 0.219 1105 A C 1.833 179.270 177.584 -0.245 0.000 1.169 1105 A CA 1.616 53.535 52.037 -0.196 0.000 0.635 1105 A CB -0.320 18.571 19.000 -0.182 0.000 0.810 1105 A HN 0.709 nan 8.150 nan 0.000 0.446 1106 E N -1.241 118.768 120.200 -0.317 0.000 2.399 1106 E HA 0.321 4.671 4.350 0.000 0.000 0.205 1106 E C 1.186 177.750 176.600 -0.060 0.000 0.906 1106 E CA 0.414 56.683 56.400 -0.217 0.000 0.998 1106 E CB -0.734 28.757 29.700 -0.348 0.000 1.002 1106 E HN 0.306 nan 8.360 nan 0.000 0.501 1114 D N -0.041 120.563 120.400 0.339 0.000 2.347 1114 D HA -0.133 4.507 4.640 0.000 0.000 0.215 1114 D C 1.904 178.402 176.300 0.330 0.000 0.976 1114 D CA 1.122 55.282 54.000 0.266 0.000 0.884 1114 D CB 0.324 41.243 40.800 0.199 0.000 0.915 1114 D HN 0.594 nan 8.370 nan 0.000 0.526 1115 Y N -1.996 118.434 120.300 0.216 0.000 2.439 1115 Y HA -0.002 4.548 4.550 0.000 0.000 0.292 1115 Y C 1.825 177.887 175.900 0.270 0.000 1.130 1115 Y CA 0.036 58.256 58.100 0.200 0.000 1.254 1115 Y CB -1.281 37.255 38.460 0.126 0.000 1.000 1115 Y HN 0.082 nan 8.280 nan 0.000 0.554 1116 W N 0.845 121.712 121.300 -0.723 0.000 2.280 1116 W HA -0.415 4.245 4.660 0.000 0.000 0.332 1116 W C 2.419 178.901 176.519 -0.061 0.000 1.300 1116 W CA 3.346 60.370 57.345 -0.534 0.000 1.274 1116 W CB -0.961 28.291 29.460 -0.347 0.000 1.141 1116 W HN 0.268 nan 8.180 nan 0.000 0.474 1117 Y N 1.577 122.135 120.300 0.432 0.000 2.114 1117 Y HA -0.285 4.265 4.550 0.000 0.000 0.284 1117 Y C 2.483 178.532 175.900 0.248 0.000 1.143 1117 Y CA 2.537 60.887 58.100 0.417 0.000 1.135 1117 Y CB -0.885 37.775 38.460 0.334 0.000 0.980 1117 Y HN -0.029 nan 8.280 nan 0.000 0.499 1118 E N 0.328 120.624 120.200 0.160 0.000 2.048 1118 E HA -0.291 4.060 4.350 0.000 0.000 0.202 1118 E C 2.106 178.674 176.600 -0.055 0.000 1.021 1118 E CA 1.674 58.109 56.400 0.059 0.000 0.825 1118 E CB -0.619 29.185 29.700 0.174 0.000 0.756 1118 E HN 0.573 nan 8.360 nan 0.000 0.454 1119 E N 0.553 120.725 120.200 -0.046 0.000 2.077 1119 E HA -0.181 4.170 4.350 0.000 0.000 0.193 1119 E C 2.018 178.468 176.600 -0.250 0.000 0.989 1119 E CA 1.156 57.481 56.400 -0.125 0.000 0.800 1119 E CB -0.157 29.466 29.700 -0.128 0.000 0.746 1119 E HN 0.365 nan 8.360 nan 0.000 0.452 1120 H N -0.213 118.611 119.070 -0.410 0.000 2.423 1120 H HA 0.033 4.589 4.556 0.000 0.000 0.297 1120 H C 1.851 177.137 175.328 -0.069 0.000 1.075 1120 H CA 1.497 57.317 56.048 -0.380 0.000 1.342 1120 H CB -0.140 29.304 29.762 -0.531 0.000 1.395 1120 H HN 0.263 nan 8.280 nan 0.000 0.530 1121 A N 0.728 123.512 122.820 -0.059 0.000 1.933 1121 A HA -0.160 4.160 4.320 0.000 0.000 0.218 1121 A C 2.351 179.898 177.584 -0.062 0.000 1.175 1121 A CA 1.305 53.361 52.037 0.032 0.000 0.628 1121 A CB -0.294 18.545 19.000 -0.268 0.000 0.814 1121 A HN 0.194 nan 8.150 nan 0.000 0.444 1122 R N -1.240 119.185 120.500 -0.125 0.000 2.075 1122 R HA -0.116 4.224 4.340 0.000 0.000 0.232 1122 R C 1.910 178.132 176.300 -0.130 0.000 1.126 1122 R CA 1.715 57.729 56.100 -0.143 0.000 0.963 1122 R CB -0.806 29.429 30.300 -0.108 0.000 0.858 1122 R HN 0.525 nan 8.270 nan 0.000 0.435 1123 F N 0.433 120.189 119.950 -0.323 0.000 2.046 1123 F HA -0.201 4.327 4.527 0.000 0.000 0.297 1123 F C 1.896 177.501 175.800 -0.325 0.000 1.123 1123 F CA 1.854 59.586 58.000 -0.446 0.000 1.199 1123 F CB -0.628 37.873 39.000 -0.831 0.000 0.972 1123 F HN -0.047 nan 8.300 nan 0.000 0.474 1124 F N 0.210 120.216 119.950 0.092 0.000 2.293 1124 F HA -0.042 4.485 4.527 0.000 0.000 0.297 1124 F C 2.396 178.246 175.800 0.083 0.000 1.089 1124 F CA 0.956 59.012 58.000 0.093 0.000 1.377 1124 F CB -0.548 38.642 39.000 0.317 0.000 1.051 1124 F HN -0.128 nan 8.300 nan 0.000 0.511 1125 K N 0.780 121.270 120.400 0.150 0.000 2.281 1125 K HA -0.185 4.135 4.320 0.000 0.000 0.203 1125 K C 1.566 178.118 176.600 -0.080 0.000 1.046 1125 K CA 1.401 57.614 56.287 -0.124 0.000 0.938 1125 K CB 0.003 32.100 32.500 -0.672 0.000 0.737 1125 K HN 0.375 nan 8.250 nan 0.000 0.458 1126 E N -0.093 120.038 120.200 -0.116 0.000 2.075 1126 E HA -0.158 4.192 4.350 0.000 0.000 0.190 1126 E C 1.865 178.399 176.600 -0.109 0.000 0.969 1126 E CA 0.643 56.957 56.400 -0.143 0.000 0.815 1126 E CB 0.040 29.611 29.700 -0.215 0.000 0.776 1126 E HN 0.371 nan 8.360 nan 0.000 0.457 1127 E N 1.450 121.574 120.200 -0.128 0.000 2.118 1127 E HA -0.207 4.143 4.350 0.000 0.000 0.195 1127 E C 2.078 178.787 176.600 0.181 0.000 0.992 1127 E CA 0.867 57.251 56.400 -0.027 0.000 0.804 1127 E CB -0.030 29.667 29.700 -0.005 0.000 0.741 1127 E HN 0.183 nan 8.360 nan 0.000 0.458 1128 L N 0.320 121.672 121.223 0.215 0.000 2.109 1128 L HA -0.098 4.242 4.340 0.000 0.000 0.207 1128 L C 2.710 179.712 176.870 0.220 0.000 1.086 1128 L CA 0.647 55.673 54.840 0.311 0.000 0.760 1128 L CB -0.610 41.613 42.059 0.272 0.000 0.910 1128 L HN 0.246 nan 8.230 nan 0.000 0.437 1129 A N 1.435 124.299 122.820 0.072 0.000 1.893 1129 A HA -0.240 4.080 4.320 0.000 0.000 0.222 1129 A C 0.116 177.667 177.584 -0.056 0.000 1.309 1129 A CA 2.634 54.668 52.037 -0.005 0.000 0.681 1129 A CB -2.256 16.707 19.000 -0.060 0.000 0.842 1129 A HN 0.353 nan 8.150 nan 0.000 0.468 1130 P HA -0.118 nan 4.420 nan 0.000 0.221 1130 P C 0.253 177.360 177.300 -0.321 0.000 1.145 1130 P CA 1.282 64.189 63.100 -0.322 0.000 0.795 1130 P CB -0.142 31.250 31.700 -0.512 0.000 0.775 1131 Y N -1.100 119.192 120.300 -0.014 0.000 2.956 1131 Y HA 0.404 4.955 4.550 0.000 0.000 0.381 1131 Y C 1.527 177.431 175.900 0.008 0.000 1.244 1131 Y CA -0.846 57.251 58.100 -0.005 0.000 1.291 1131 Y CB -0.526 37.931 38.460 -0.004 0.000 1.454 1131 Y HN -0.387 nan 8.280 nan 0.000 0.797 1132 Q N 2.843 122.780 119.800 0.229 0.000 2.835 1132 Q HA 0.195 4.535 4.340 0.000 0.000 0.235 1132 Q C -0.503 175.587 176.000 0.149 0.000 1.313 1132 Q CA -0.254 55.630 55.803 0.134 0.000 1.053 1132 Q CB -0.190 28.608 28.738 0.100 0.000 1.443 1132 Q HN 0.653 nan 8.270 nan 0.000 0.576 1133 L N 1.256 122.572 121.223 0.155 0.000 3.864 1133 L HA 0.001 4.341 4.340 0.000 0.000 0.244 1133 L C 0.341 177.314 176.870 0.171 0.000 1.511 1133 L CA -0.059 54.886 54.840 0.174 0.000 1.053 1133 L CB -0.955 41.189 42.059 0.141 0.000 1.460 1133 L HN 0.233 nan 8.230 nan 0.000 0.447 1134 Q N 0.488 120.393 119.800 0.174 0.000 2.580 1134 Q HA 0.127 4.467 4.340 0.000 0.000 0.232 1134 Q C -0.402 175.729 176.000 0.219 0.000 1.326 1134 Q CA -0.186 55.728 55.803 0.185 0.000 0.887 1134 Q CB -0.446 28.488 28.738 0.325 0.000 1.617 1134 Q HN 0.583 nan 8.270 nan 0.000 0.554 1135 F N 3.033 122.955 119.950 -0.047 0.000 2.443 1135 F HA 0.367 4.895 4.527 0.000 0.000 0.353 1135 F C -0.840 174.850 175.800 -0.185 0.000 1.101 1135 F CA -0.246 57.759 58.000 0.009 0.000 1.226 1135 F CB 0.488 39.493 39.000 0.008 0.000 1.140 1135 F HN 0.329 nan 8.300 nan 0.000 0.557 1136 Y N 4.833 124.642 120.300 -0.819 0.000 2.597 1136 Y HA 0.310 4.860 4.550 0.000 0.000 0.340 1136 Y C -1.989 173.513 175.900 -0.664 0.000 1.097 1136 Y CA -2.017 55.809 58.100 -0.457 0.000 1.037 1136 Y CB 1.181 39.512 38.460 -0.215 0.000 1.305 1136 Y HN 0.323 nan 8.280 nan 0.000 0.463 1137 P HA -0.042 nan 4.420 nan 0.000 0.222 1137 P C 0.706 178.057 177.300 0.086 0.000 1.153 1137 P CA 1.293 64.482 63.100 0.148 0.000 0.798 1137 P CB 0.479 32.304 31.700 0.209 0.000 0.796 1138 D N -1.100 119.318 120.400 0.030 0.000 2.182 1138 D HA -0.104 4.536 4.640 0.000 0.000 0.201 1138 D C 0.832 177.096 176.300 -0.060 0.000 0.986 1138 D CA 0.463 54.449 54.000 -0.023 0.000 0.847 1138 D CB -0.664 40.098 40.800 -0.063 0.000 0.942 1138 D HN 0.069 nan 8.370 nan 0.000 0.467 1139 M N 0.511 120.058 119.600 -0.088 0.000 2.166 1139 M HA -0.218 4.262 4.480 0.000 0.000 0.468 1139 M C -0.370 175.878 176.300 -0.087 0.000 1.270 1139 M CA 0.617 55.850 55.300 -0.111 0.000 0.685 1139 M CB 0.167 32.681 32.600 -0.142 0.000 1.934 1139 M HN 0.010 nan 8.290 nan 0.000 0.548 1140 L N 5.790 126.946 121.223 -0.112 0.000 2.312 1140 L HA 0.495 4.835 4.340 0.000 0.000 0.281 1140 L C -0.336 176.459 176.870 -0.125 0.000 1.070 1140 L CA -0.529 54.246 54.840 -0.107 0.000 0.805 1140 L CB 0.855 42.847 42.059 -0.112 0.000 1.174 1140 L HN 0.596 nan 8.230 nan 0.000 0.434 1141 L N 3.402 124.556 121.223 -0.114 0.000 2.342 1141 L HA 0.509 4.849 4.340 0.000 0.000 0.271 1141 L C -0.466 176.340 176.870 -0.107 0.000 1.008 1141 L CA -1.017 53.754 54.840 -0.115 0.000 0.818 1141 L CB 2.392 44.424 42.059 -0.045 0.000 1.296 1141 L HN 0.220 nan 8.230 nan 0.000 0.427 1142 V N 1.370 121.243 119.914 -0.068 0.000 2.304 1142 V HA 0.113 4.233 4.120 0.000 0.000 0.262 1142 V C -0.179 175.905 176.094 -0.017 0.000 1.061 1142 V CA -0.375 61.872 62.300 -0.089 0.000 0.872 1142 V CB 0.559 32.303 31.823 -0.130 0.000 1.077 1142 V HN 0.785 nan 8.190 nan 0.000 0.480 1143 C N 5.655 124.881 119.300 -0.125 0.000 2.192 1143 C HA 0.406 4.866 4.460 0.000 0.000 0.337 1143 C C 0.634 175.648 174.990 0.040 0.000 1.103 1143 C CA -0.960 57.958 59.018 -0.167 0.000 1.581 1143 C CB -1.051 26.103 27.740 -0.976 0.000 2.070 1143 C HN 0.782 nan 8.230 nan 0.000 0.485 1144 Q N 1.750 121.710 119.800 0.266 0.000 2.274 1144 Q HA 0.371 4.711 4.340 0.000 0.000 0.256 1144 Q C -0.147 176.119 176.000 0.443 0.000 0.927 1144 Q CA 0.133 56.118 55.803 0.303 0.000 0.939 1144 Q CB 1.193 30.122 28.738 0.319 0.000 1.201 1144 Q HN 0.679 nan 8.270 nan 0.000 0.426 1145 S N 3.223 119.104 115.700 0.302 0.000 2.480 1145 S HA 0.642 5.112 4.470 0.000 0.000 0.286 1145 S C -0.733 174.014 174.600 0.245 0.000 1.180 1145 S CA -0.617 57.709 58.200 0.210 0.000 1.075 1145 S CB 0.207 63.483 63.200 0.125 0.000 0.996 1145 S HN 0.503 nan 8.310 nan 0.000 0.487 1146 F N 0.279 120.315 119.950 0.143 0.000 2.790 1146 F HA 0.887 5.414 4.527 0.000 0.000 0.337 1146 F C -0.696 175.160 175.800 0.094 0.000 1.163 1146 F CA -1.267 56.803 58.000 0.116 0.000 0.997 1146 F CB 1.151 40.248 39.000 0.162 0.000 1.437 1146 F HN 0.537 nan 8.300 nan 0.000 0.512 1147 E N -0.061 120.378 120.200 0.398 0.000 2.372 1147 E HA 0.551 4.901 4.350 0.000 0.000 0.279 1147 E C -2.035 174.768 176.600 0.338 0.000 0.946 1147 E CA -1.220 55.329 56.400 0.249 0.000 0.769 1147 E CB 2.381 32.157 29.700 0.126 0.000 1.230 1147 E HN 0.528 nan 8.360 nan 0.000 0.442 1148 V N 2.295 122.374 119.914 0.276 0.000 2.508 1148 V HA 0.082 4.203 4.120 0.000 0.000 0.281 1148 V C 0.930 177.145 176.094 0.203 0.000 1.041 1148 V CA 0.023 62.467 62.300 0.240 0.000 1.016 1148 V CB 0.946 32.896 31.823 0.211 0.000 0.984 1148 V HN 0.680 nan 8.190 nan 0.000 0.478 1149 V N 0.027 120.060 119.914 0.198 0.000 3.276 1149 V HA 0.577 4.697 4.120 0.000 0.000 0.319 1149 V C -0.110 176.158 176.094 0.290 0.000 1.427 1149 V CA 0.103 62.548 62.300 0.241 0.000 1.102 1149 V CB 0.062 32.060 31.823 0.291 0.000 1.020 1149 V HN 0.881 nan 8.190 nan 0.000 0.456 1150 D N 0.302 120.840 120.400 0.230 0.000 3.133 1150 D HA 0.325 4.965 4.640 0.000 0.000 0.282 1150 D C -1.628 174.872 176.300 0.334 0.000 1.059 1150 D CA -0.159 54.015 54.000 0.290 0.000 0.721 1150 D CB 1.164 42.136 40.800 0.286 0.000 1.558 1150 D HN 0.509 nan 8.370 nan 0.000 0.467 1151 L N 0.339 121.814 121.223 0.420 0.000 2.543 1151 L HA 0.553 4.893 4.340 0.000 0.000 0.265 1151 L C -0.894 176.134 176.870 0.262 0.000 0.945 1151 L CA -1.026 54.052 54.840 0.397 0.000 0.869 1151 L CB 1.160 43.351 42.059 0.221 0.000 1.294 1151 L HN 0.485 nan 8.230 nan 0.000 0.405 1152 Y N 3.307 123.454 120.300 -0.256 0.000 3.032 1152 Y HA 0.189 4.739 4.550 0.000 0.000 0.344 1152 Y C 0.752 176.516 175.900 -0.226 0.000 1.273 1152 Y CA 1.769 59.475 58.100 -0.658 0.000 1.588 1152 Y CB 0.452 38.429 38.460 -0.804 0.000 1.209 1152 Y HN 0.925 nan 8.280 nan 0.000 0.597 1163 H N 2.407 121.478 119.070 0.001 0.000 2.517 1163 H HA 0.453 5.009 4.556 0.000 0.000 0.346 1163 H C -0.109 175.322 175.328 0.173 0.000 1.222 1163 H CA -0.075 55.954 56.048 -0.031 0.000 1.314 1163 H CB 1.078 30.718 29.762 -0.202 0.000 1.609 1163 H HN 0.452 nan 8.280 nan 0.000 0.571 1164 H N 0.453 119.508 119.070 -0.025 0.000 2.924 1164 H HA 0.220 4.776 4.556 0.000 0.000 0.333 1164 H C -0.881 174.368 175.328 -0.130 0.000 0.979 1164 H CA -0.791 55.248 56.048 -0.014 0.000 1.326 1164 H CB 0.799 30.583 29.762 0.037 0.000 1.600 1164 H HN 0.652 nan 8.280 nan 0.000 0.520 1165 H N 1.722 120.912 119.070 0.201 0.000 2.476 1165 H HA 0.172 4.728 4.556 0.000 0.000 0.328 1165 H C -0.032 175.361 175.328 0.108 0.000 1.073 1165 H CA -0.446 55.684 56.048 0.137 0.000 1.229 1165 H CB 0.964 30.773 29.762 0.078 0.000 1.432 1165 H HN 0.540 nan 8.280 nan 0.000 0.477 1166 H N 0.000 119.158 119.070 0.147 0.000 2.539 1166 H HA 0.000 4.556 4.556 0.000 0.000 0.296 1166 H CA 0.000 56.099 56.048 0.085 0.000 1.023 1166 H CB 0.000 29.798 29.762 0.060 0.000 1.292 1166 H HN 0.000 nan 8.280 nan 0.000 0.496