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 2hc0_1_A DATA FIRST_RESID 1001 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALIDTGADD TVLEEMNLPG RWKPKIIGGI DATA SEQUENCE GGLIKVRQYD QIPIEICGHK AIGTVLIGPT PANIIGRNLL TQIGCTLNF 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1001 P C 0.000 177.312 177.300 0.020 0.000 1.155 1001 P CA 0.000 63.121 63.100 0.035 0.000 0.800 1001 P CB 0.000 31.722 31.700 0.036 0.000 0.726 1002 Q N 1.116 120.932 119.800 0.027 0.000 2.347 1002 Q HA 0.631 4.971 4.340 0.000 0.000 0.262 1002 Q C -1.087 174.933 176.000 0.034 0.000 0.980 1002 Q CA -0.620 55.199 55.803 0.027 0.000 0.867 1002 Q CB 0.772 29.531 28.738 0.034 0.000 1.242 1002 Q HN 0.383 nan 8.270 nan 0.000 0.453 1003 I N 3.915 124.500 120.570 0.025 0.000 2.378 1003 I HA 0.300 4.470 4.170 0.000 0.000 0.291 1003 I C 0.520 176.652 176.117 0.025 0.000 0.992 1003 I CA -0.797 60.521 61.300 0.030 0.000 1.154 1003 I CB 1.817 39.825 38.000 0.015 0.000 1.315 1003 I HN 0.684 nan 8.210 nan 0.000 0.448 1004 T N 3.388 117.975 114.554 0.055 0.000 2.824 1004 T HA 0.510 4.860 4.350 0.000 0.000 0.277 1004 T C 0.373 175.044 174.700 -0.048 0.000 0.975 1004 T CA -0.623 61.493 62.100 0.027 0.000 0.966 1004 T CB 1.321 70.317 68.868 0.214 0.000 1.054 1004 T HN 0.496 nan 8.240 nan 0.000 0.533 1005 L N -0.189 120.881 121.223 -0.256 0.000 3.066 1005 L HA 0.337 4.677 4.340 0.000 0.000 0.265 1005 L C 0.946 177.660 176.870 -0.260 0.000 1.232 1005 L CA -0.559 54.134 54.840 -0.244 0.000 1.031 1005 L CB -0.184 41.706 42.059 -0.281 0.000 1.379 1005 L HN 0.763 nan 8.230 nan 0.000 0.563 1006 W N 0.425 121.720 121.300 -0.008 0.000 2.436 1006 W HA -0.027 4.633 4.660 0.000 0.000 0.284 1006 W C 1.203 177.718 176.519 -0.008 0.000 1.225 1006 W CA 0.256 57.596 57.345 -0.009 0.000 1.271 1006 W CB 0.279 29.735 29.460 -0.006 0.000 1.114 1006 W HN -0.094 nan 8.180 nan 0.000 0.559 1007 K N 0.224 120.737 120.400 0.189 0.000 2.306 1007 K HA 0.370 4.691 4.320 0.000 0.000 0.236 1007 K C -0.094 176.533 176.600 0.046 0.000 1.013 1007 K CA -1.238 55.111 56.287 0.103 0.000 0.857 1007 K CB 0.847 33.405 32.500 0.097 0.000 1.214 1007 K HN -0.188 nan 8.250 nan 0.000 0.449 1008 R N 1.828 122.345 120.500 0.029 0.000 2.640 1008 R HA 0.027 4.367 4.340 0.000 0.000 0.270 1008 R C -1.774 174.533 176.300 0.011 0.000 1.024 1008 R CA -0.878 55.228 56.100 0.010 0.000 1.085 1008 R CB -0.021 30.284 30.300 0.008 0.000 0.963 1008 R HN 0.276 nan 8.270 nan 0.000 0.426 1009 P HA 0.082 nan 4.420 nan 0.000 0.231 1009 P C -0.907 176.395 177.300 0.004 0.000 1.811 1009 P CA -0.231 62.870 63.100 0.002 0.000 1.051 1009 P CB 0.181 31.874 31.700 -0.011 0.000 1.951 1010 L N 2.959 124.188 121.223 0.009 0.000 2.410 1010 L HA 0.203 4.543 4.340 0.000 0.000 0.273 1010 L C 0.953 177.830 176.870 0.011 0.000 1.152 1010 L CA 0.137 54.982 54.840 0.009 0.000 0.855 1010 L CB 0.873 42.939 42.059 0.011 0.000 1.129 1010 L HN 0.196 nan 8.230 nan 0.000 0.463 1011 V N -0.713 119.206 119.914 0.008 0.000 3.141 1011 V HA 0.727 4.847 4.120 0.000 0.000 0.312 1011 V C -0.117 175.983 176.094 0.010 0.000 1.157 1011 V CA -0.744 61.563 62.300 0.012 0.000 1.041 1011 V CB 1.925 33.755 31.823 0.012 0.000 1.071 1011 V HN 0.628 nan 8.190 nan 0.000 0.441 1012 T N 4.689 119.251 114.554 0.014 0.000 2.845 1012 T HA 0.691 5.041 4.350 0.000 0.000 0.288 1012 T C -0.173 174.534 174.700 0.012 0.000 0.980 1012 T CA -0.185 61.922 62.100 0.010 0.000 1.071 1012 T CB 0.720 69.595 68.868 0.011 0.000 0.941 1012 T HN 0.707 nan 8.240 nan 0.000 0.487 1013 I N 1.256 121.829 120.570 0.006 0.000 2.562 1013 I HA 0.554 4.724 4.170 0.000 0.000 0.301 1013 I C -0.061 176.057 176.117 0.000 0.000 1.003 1013 I CA -1.244 60.059 61.300 0.005 0.000 1.127 1013 I CB 1.568 39.568 38.000 -0.000 0.000 1.304 1013 I HN 0.534 nan 8.210 nan 0.000 0.446 1014 K N 5.842 126.243 120.400 0.002 0.000 2.316 1014 K HA 0.672 4.992 4.320 0.000 0.000 0.267 1014 K C -1.526 175.069 176.600 -0.008 0.000 1.025 1014 K CA -0.432 55.853 56.287 -0.004 0.000 0.896 1014 K CB 1.476 33.976 32.500 -0.000 0.000 1.124 1014 K HN 0.778 nan 8.250 nan 0.000 0.451 1015 I N 3.765 124.324 120.570 -0.018 0.000 2.607 1015 I HA 0.431 4.601 4.170 0.000 0.000 0.290 1015 I C -0.006 176.087 176.117 -0.040 0.000 1.129 1015 I CA 0.190 61.473 61.300 -0.028 0.000 1.042 1015 I CB 1.544 39.523 38.000 -0.036 0.000 1.242 1015 I HN 0.913 nan 8.210 nan 0.000 0.421 1016 G N 4.477 113.252 108.800 -0.041 0.000 2.601 1016 G HA2 -0.247 3.713 3.960 0.000 0.000 0.261 1016 G HA3 -0.247 3.713 3.960 0.000 0.000 0.261 1016 G C 0.552 175.436 174.900 -0.027 0.000 1.289 1016 G CA 0.009 45.084 45.100 -0.042 0.000 0.920 1016 G HN 1.318 nan 8.290 nan 0.000 0.571 1017 G N -0.285 108.500 108.800 -0.025 0.000 3.440 1017 G HA2 0.494 4.454 3.960 0.000 0.000 0.263 1017 G HA3 0.494 4.454 3.960 0.000 0.000 0.263 1017 G C 0.419 175.308 174.900 -0.018 0.000 1.236 1017 G CA 1.030 46.120 45.100 -0.017 0.000 0.927 1017 G HN 0.785 nan 8.290 nan 0.000 0.530 1018 Q N -0.597 119.190 119.800 -0.023 0.000 2.451 1018 Q HA 0.594 4.934 4.340 0.000 0.000 0.281 1018 Q C -1.347 174.642 176.000 -0.019 0.000 1.099 1018 Q CA -1.117 54.673 55.803 -0.021 0.000 0.806 1018 Q CB 2.227 30.949 28.738 -0.026 0.000 1.419 1018 Q HN -0.015 nan 8.270 nan 0.000 0.427 1019 L N 1.829 123.044 121.223 -0.015 0.000 2.326 1019 L HA 0.410 4.750 4.340 0.000 0.000 0.278 1019 L C -0.312 176.550 176.870 -0.014 0.000 1.092 1019 L CA 0.173 55.007 54.840 -0.011 0.000 0.810 1019 L CB 0.297 42.352 42.059 -0.007 0.000 1.153 1019 L HN 0.394 nan 8.230 nan 0.000 0.439 1020 K N 1.829 122.221 120.400 -0.013 0.000 2.435 1020 K HA 0.535 4.855 4.320 0.000 0.000 0.251 1020 K C -0.888 175.707 176.600 -0.009 0.000 0.954 1020 K CA -0.932 55.346 56.287 -0.014 0.000 0.820 1020 K CB 2.307 34.794 32.500 -0.021 0.000 1.292 1020 K HN 0.375 nan 8.250 nan 0.000 0.436 1021 E N 0.419 120.614 120.200 -0.008 0.000 2.214 1021 E HA 0.690 5.041 4.350 0.000 0.000 0.274 1021 E C -1.453 175.144 176.600 -0.005 0.000 0.977 1021 E CA -0.531 55.867 56.400 -0.003 0.000 0.827 1021 E CB 1.550 31.250 29.700 -0.001 0.000 1.130 1021 E HN 0.655 nan 8.360 nan 0.000 0.394 1022 A N 3.459 126.278 122.820 -0.003 0.000 2.606 1022 A HA 0.534 4.854 4.320 0.000 0.000 0.293 1022 A C -1.514 176.068 177.584 -0.002 0.000 1.082 1022 A CA -0.779 51.255 52.037 -0.004 0.000 0.685 1022 A CB 0.941 19.938 19.000 -0.006 0.000 1.284 1022 A HN 0.578 nan 8.150 nan 0.000 0.408 1023 L N 1.733 122.953 121.223 -0.004 0.000 2.305 1023 L HA 0.345 4.685 4.340 0.000 0.000 0.281 1023 L C -0.263 176.604 176.870 -0.006 0.000 1.085 1023 L CA -0.325 54.513 54.840 -0.005 0.000 0.813 1023 L CB 0.930 42.986 42.059 -0.006 0.000 1.157 1023 L HN 0.562 nan 8.230 nan 0.000 0.436 1024 I N 3.241 123.807 120.570 -0.007 0.000 2.505 1024 I HA -0.017 4.153 4.170 0.000 0.000 0.287 1024 I C -0.021 176.088 176.117 -0.012 0.000 1.104 1024 I CA 0.485 61.779 61.300 -0.010 0.000 1.387 1024 I CB 0.284 38.276 38.000 -0.012 0.000 1.404 1024 I HN 0.529 nan 8.210 nan 0.000 0.528 1025 D N 5.352 125.746 120.400 -0.011 0.000 2.438 1025 D HA 0.103 4.743 4.640 0.000 0.000 0.257 1025 D C 1.146 177.440 176.300 -0.010 0.000 1.148 1025 D CA -0.445 53.548 54.000 -0.012 0.000 0.902 1025 D CB 1.137 41.932 40.800 -0.009 0.000 1.062 1025 D HN 0.615 nan 8.370 nan 0.000 0.518 1026 T N -0.482 114.065 114.554 -0.012 0.000 3.051 1026 T HA 0.007 4.357 4.350 0.000 0.000 0.269 1026 T C 1.806 176.502 174.700 -0.006 0.000 1.127 1026 T CA 0.731 62.826 62.100 -0.008 0.000 1.107 1026 T CB 0.048 68.912 68.868 -0.006 0.000 0.898 1026 T HN 0.280 nan 8.240 nan 0.000 0.517 1027 G N 0.987 109.781 108.800 -0.009 0.000 2.572 1027 G HA2 0.392 4.352 3.960 0.000 0.000 0.216 1027 G HA3 0.392 4.352 3.960 0.000 0.000 0.216 1027 G C 0.600 175.497 174.900 -0.004 0.000 1.133 1027 G CA 0.084 45.180 45.100 -0.008 0.000 0.791 1027 G HN 0.822 nan 8.290 nan 0.000 0.538 1028 A N 0.780 123.598 122.820 -0.003 0.000 2.269 1028 A HA 0.477 4.797 4.320 0.000 0.000 0.302 1028 A C 0.859 178.445 177.584 0.002 0.000 1.266 1028 A CA -0.404 51.633 52.037 -0.000 0.000 0.894 1028 A CB 0.548 19.548 19.000 -0.001 0.000 1.147 1028 A HN 0.085 nan 8.150 nan 0.000 0.537 1029 D N 1.188 121.591 120.400 0.004 0.000 2.123 1029 D HA -0.079 4.561 4.640 0.000 0.000 0.196 1029 D C -0.016 176.290 176.300 0.010 0.000 0.992 1029 D CA 1.631 55.635 54.000 0.007 0.000 0.833 1029 D CB 0.177 40.982 40.800 0.008 0.000 0.954 1029 D HN 0.607 nan 8.370 nan 0.000 0.455 1030 D N -0.760 119.647 120.400 0.011 0.000 2.374 1030 D HA 0.268 4.908 4.640 0.000 0.000 0.239 1030 D C -0.341 175.968 176.300 0.014 0.000 0.991 1030 D CA -0.378 53.632 54.000 0.016 0.000 0.960 1030 D CB 1.425 42.237 40.800 0.022 0.000 1.284 1030 D HN -0.280 nan 8.370 nan 0.000 0.512 1031 T N 0.496 115.061 114.554 0.018 0.000 2.806 1031 T HA 0.474 4.824 4.350 0.000 0.000 0.290 1031 T C -0.182 174.527 174.700 0.015 0.000 0.966 1031 T CA -0.400 61.708 62.100 0.013 0.000 1.060 1031 T CB 0.717 69.593 68.868 0.014 0.000 0.927 1031 T HN 0.036 nan 8.240 nan 0.000 0.485 1032 V N 5.410 125.328 119.914 0.007 0.000 2.525 1032 V HA 0.504 4.624 4.120 0.000 0.000 0.299 1032 V C -0.967 175.123 176.094 -0.006 0.000 1.034 1032 V CA -0.995 61.309 62.300 0.005 0.000 0.863 1032 V CB 1.676 33.501 31.823 0.005 0.000 0.999 1032 V HN 0.592 nan 8.190 nan 0.000 0.423 1033 L N 2.650 123.865 121.223 -0.013 0.000 2.341 1033 L HA 0.620 4.960 4.340 0.000 0.000 0.267 1033 L C 0.503 177.353 176.870 -0.033 0.000 1.009 1033 L CA -0.723 54.102 54.840 -0.026 0.000 0.819 1033 L CB 1.834 43.871 42.059 -0.037 0.000 1.323 1033 L HN 0.672 nan 8.230 nan 0.000 0.425 1034 E N 0.368 120.548 120.200 -0.034 0.000 2.447 1034 E HA -0.039 4.312 4.350 0.000 0.000 0.259 1034 E C -0.332 176.237 176.600 -0.053 0.000 1.196 1034 E CA -0.240 56.137 56.400 -0.037 0.000 0.995 1034 E CB 0.551 30.233 29.700 -0.031 0.000 0.974 1034 E HN 0.412 nan 8.360 nan 0.000 0.465 1035 E N 1.522 121.690 120.200 -0.054 0.000 2.652 1035 E HA -0.060 4.290 4.350 0.000 0.000 0.255 1035 E C -0.640 175.916 176.600 -0.073 0.000 0.952 1035 E CA 0.916 57.275 56.400 -0.068 0.000 0.947 1035 E CB 0.023 29.689 29.700 -0.058 0.000 0.912 1035 E HN 0.411 nan 8.360 nan 0.000 0.489 1036 M N 1.624 121.164 119.600 -0.100 0.000 2.682 1036 M HA 0.404 4.884 4.480 0.000 0.000 0.272 1036 M C -1.279 174.937 176.300 -0.139 0.000 1.232 1036 M CA -0.840 54.397 55.300 -0.105 0.000 0.849 1036 M CB 1.438 33.976 32.600 -0.104 0.000 1.695 1036 M HN 0.179 nan 8.290 nan 0.000 0.481 1037 N N 1.432 120.063 118.700 -0.115 0.000 2.431 1037 N HA 0.515 5.255 4.740 0.000 0.000 0.265 1037 N C -1.471 173.928 175.510 -0.185 0.000 1.184 1037 N CA -0.151 52.827 53.050 -0.119 0.000 0.943 1037 N CB 0.663 39.111 38.487 -0.065 0.000 1.080 1037 N HN 0.370 nan 8.380 nan 0.000 0.477 1038 L N 3.122 124.172 121.223 -0.288 0.000 2.370 1038 L HA 0.602 4.942 4.340 0.000 0.000 0.266 1038 L C -2.095 174.692 176.870 -0.139 0.000 1.002 1038 L CA -2.010 52.619 54.840 -0.352 0.000 0.818 1038 L CB 1.891 43.465 42.059 -0.808 0.000 1.325 1038 L HN 0.365 nan 8.230 nan 0.000 0.418 1039 P HA 0.524 nan 4.420 nan 0.000 0.276 1039 P C 0.023 177.439 177.300 0.194 0.000 1.244 1039 P CA 0.104 63.248 63.100 0.074 0.000 0.801 1039 P CB 1.259 32.986 31.700 0.045 0.000 1.006 1040 G N 0.777 109.697 108.800 0.199 0.000 2.587 1040 G HA2 -0.127 3.833 3.960 0.000 0.000 0.212 1040 G HA3 -0.127 3.833 3.960 0.000 0.000 0.212 1040 G C -0.834 174.219 174.900 0.256 0.000 1.327 1040 G CA -0.815 44.405 45.100 0.200 0.000 0.898 1040 G HN 0.702 nan 8.290 nan 0.000 0.551 1041 R N -0.277 120.317 120.500 0.157 0.000 2.596 1041 R HA 0.669 5.009 4.340 0.000 0.000 0.267 1041 R C 0.072 176.369 176.300 -0.005 0.000 1.026 1041 R CA -0.124 56.008 56.100 0.054 0.000 1.087 1041 R CB 1.203 31.474 30.300 -0.048 0.000 1.132 1041 R HN 0.795 nan 8.270 nan 0.000 0.531 1042 W N 0.632 121.743 121.300 -0.315 0.000 3.031 1042 W HA 0.526 5.186 4.660 0.000 0.000 0.337 1042 W C -1.354 175.004 176.519 -0.268 0.000 1.187 1042 W CA -1.083 55.950 57.345 -0.519 0.000 1.166 1042 W CB 0.731 29.570 29.460 -1.036 0.000 1.437 1042 W HN 0.542 nan 8.180 nan 0.000 0.551 1043 K N 1.692 122.074 120.400 -0.030 0.000 2.400 1043 K HA 0.706 5.026 4.320 0.000 0.000 0.246 1043 K C -2.820 173.874 176.600 0.156 0.000 0.995 1043 K CA -1.761 54.480 56.287 -0.077 0.000 0.840 1043 K CB 2.574 35.034 32.500 -0.067 0.000 1.293 1043 K HN 0.057 nan 8.250 nan 0.000 0.445 1044 P HA 0.295 nan 4.420 nan 0.000 0.284 1044 P C -1.541 175.820 177.300 0.100 0.000 1.258 1044 P CA -0.506 62.701 63.100 0.177 0.000 0.824 1044 P CB 1.276 33.040 31.700 0.108 0.000 1.038 1045 K N 1.773 122.232 120.400 0.099 0.000 2.542 1045 K HA 0.502 4.822 4.320 0.000 0.000 0.259 1045 K C -1.170 175.461 176.600 0.052 0.000 0.932 1045 K CA -0.695 55.629 56.287 0.062 0.000 0.820 1045 K CB 1.881 34.415 32.500 0.058 0.000 1.345 1045 K HN 0.389 nan 8.250 nan 0.000 0.432 1046 I N 5.834 126.426 120.570 0.037 0.000 2.377 1046 I HA 0.442 4.612 4.170 0.000 0.000 0.293 1046 I C 0.139 176.270 176.117 0.023 0.000 0.987 1046 I CA -0.979 60.338 61.300 0.028 0.000 1.185 1046 I CB 1.256 39.270 38.000 0.023 0.000 1.341 1046 I HN 0.559 nan 8.210 nan 0.000 0.455 1047 I N 1.828 122.410 120.570 0.019 0.000 3.042 1047 I HA 0.978 5.149 4.170 0.000 0.000 0.310 1047 I C -0.484 175.639 176.117 0.011 0.000 1.117 1047 I CA -0.673 60.636 61.300 0.015 0.000 1.003 1047 I CB 2.463 40.472 38.000 0.016 0.000 1.228 1047 I HN 0.554 nan 8.210 nan 0.000 0.443 1048 G N 0.957 109.762 108.800 0.008 0.000 2.620 1048 G HA2 0.776 4.737 3.960 0.000 0.000 0.301 1048 G HA3 0.776 4.737 3.960 0.000 0.000 0.301 1048 G C -1.009 173.894 174.900 0.004 0.000 1.347 1048 G CA -0.483 44.621 45.100 0.006 0.000 0.971 1048 G HN 1.142 nan 8.290 nan 0.000 0.488 1049 G N -0.548 108.254 108.800 0.002 0.000 2.846 1049 G HA2 0.547 4.508 3.960 0.000 0.000 0.299 1049 G HA3 0.547 4.508 3.960 0.000 0.000 0.299 1049 G C -0.864 174.035 174.900 -0.001 0.000 1.242 1049 G CA -0.897 44.203 45.100 0.000 0.000 0.800 1049 G HN 0.699 nan 8.290 nan 0.000 0.538 1050 I N 0.867 121.436 120.570 -0.003 0.000 2.779 1050 I HA 0.358 4.528 4.170 0.000 0.000 0.285 1050 I C 1.637 177.753 176.117 -0.002 0.000 1.134 1050 I CA 1.805 63.103 61.300 -0.003 0.000 1.398 1050 I CB 1.277 39.274 38.000 -0.005 0.000 1.404 1050 I HN 1.134 nan 8.210 nan 0.000 0.587 1051 G N 3.501 112.300 108.800 -0.002 0.000 2.640 1051 G HA2 -0.132 3.828 3.960 0.000 0.000 0.226 1051 G HA3 -0.132 3.828 3.960 0.000 0.000 0.226 1051 G C 0.515 175.415 174.900 0.000 0.000 1.222 1051 G CA 0.003 45.102 45.100 -0.001 0.000 0.729 1051 G HN 1.590 nan 8.290 nan 0.000 0.516 1052 G N -1.122 107.679 108.800 0.001 0.000 2.278 1052 G HA2 0.422 4.382 3.960 0.000 0.000 0.265 1052 G HA3 0.422 4.382 3.960 0.000 0.000 0.265 1052 G C -0.698 174.204 174.900 0.003 0.000 1.329 1052 G CA -0.256 44.845 45.100 0.002 0.000 1.017 1052 G HN 1.115 nan 8.290 nan 0.000 0.472 1053 L N 0.762 121.988 121.223 0.005 0.000 2.375 1053 L HA 0.852 5.192 4.340 0.000 0.000 0.268 1053 L C 0.476 177.350 176.870 0.007 0.000 1.058 1053 L CA -0.999 53.845 54.840 0.007 0.000 0.803 1053 L CB 1.463 43.528 42.059 0.009 0.000 1.212 1053 L HN 0.806 nan 8.230 nan 0.000 0.451 1054 I N -1.743 118.833 120.570 0.009 0.000 2.894 1054 I HA 0.577 4.747 4.170 0.000 0.000 0.302 1054 I C -1.153 174.973 176.117 0.015 0.000 1.188 1054 I CA -1.138 60.168 61.300 0.009 0.000 1.014 1054 I CB 2.042 40.044 38.000 0.004 0.000 1.242 1054 I HN 0.238 nan 8.210 nan 0.000 0.430 1055 K N 3.496 123.907 120.400 0.017 0.000 2.143 1055 K HA 0.757 5.077 4.320 0.000 0.000 0.272 1055 K C -0.440 176.171 176.600 0.018 0.000 1.001 1055 K CA -0.645 55.659 56.287 0.029 0.000 0.915 1055 K CB 1.748 34.273 32.500 0.042 0.000 1.047 1055 K HN 0.663 nan 8.250 nan 0.000 0.458 1056 V N -1.138 118.792 119.914 0.027 0.000 3.158 1056 V HA 0.631 4.751 4.120 0.000 0.000 0.311 1056 V C -0.580 175.514 176.094 -0.001 0.000 1.181 1056 V CA -1.312 60.988 62.300 -0.000 0.000 1.054 1056 V CB 2.055 33.887 31.823 0.016 0.000 1.085 1056 V HN 0.597 nan 8.190 nan 0.000 0.446 1057 R N 1.328 121.777 120.500 -0.084 0.000 2.255 1057 R HA 0.471 4.811 4.340 0.000 0.000 0.326 1057 R C -0.703 175.618 176.300 0.035 0.000 0.986 1057 R CA -0.394 55.613 56.100 -0.155 0.000 0.847 1057 R CB 1.705 31.597 30.300 -0.680 0.000 1.111 1057 R HN 0.881 nan 8.270 nan 0.000 0.452 1058 Q N 3.630 123.483 119.800 0.088 0.000 2.360 1058 Q HA 0.199 4.539 4.340 0.000 0.000 0.254 1058 Q C -1.454 174.553 176.000 0.011 0.000 0.975 1058 Q CA -0.468 55.390 55.803 0.092 0.000 0.912 1058 Q CB 0.664 29.454 28.738 0.085 0.000 1.212 1058 Q HN 0.486 nan 8.270 nan 0.000 0.452 1059 Y N 2.406 122.772 120.300 0.110 0.000 2.331 1059 Y HA 0.332 4.882 4.550 0.000 0.000 0.338 1059 Y C -0.102 175.840 175.900 0.069 0.000 0.992 1059 Y CA -0.784 57.380 58.100 0.107 0.000 1.121 1059 Y CB 1.380 39.886 38.460 0.077 0.000 1.184 1059 Y HN 0.581 nan 8.280 nan 0.000 0.469 1060 D N 1.616 122.124 120.400 0.180 0.000 2.326 1060 D HA 0.225 4.865 4.640 0.000 0.000 0.251 1060 D C -0.350 176.013 176.300 0.106 0.000 1.023 1060 D CA -0.416 53.653 54.000 0.115 0.000 0.966 1060 D CB 1.192 42.035 40.800 0.071 0.000 1.156 1060 D HN 0.569 nan 8.370 nan 0.000 0.494 1061 Q N -0.274 119.571 119.800 0.075 0.000 2.463 1061 Q HA -0.160 4.180 4.340 0.000 0.000 0.299 1061 Q C -0.635 175.402 176.000 0.061 0.000 1.353 1061 Q CA 0.351 56.190 55.803 0.059 0.000 0.828 1061 Q CB -0.787 27.983 28.738 0.052 0.000 1.157 1061 Q HN 0.333 nan 8.270 nan 0.000 0.436 1062 I N 1.271 121.878 120.570 0.062 0.000 2.304 1062 I HA 0.288 4.458 4.170 0.000 0.000 0.291 1062 I C -1.965 174.169 176.117 0.028 0.000 1.018 1062 I CA -2.388 58.939 61.300 0.045 0.000 1.260 1062 I CB 0.688 38.713 38.000 0.042 0.000 1.390 1062 I HN -0.089 nan 8.210 nan 0.000 0.475 1063 P HA 0.312 nan 4.420 nan 0.000 0.276 1063 P C -0.607 176.698 177.300 0.010 0.000 1.230 1063 P CA -0.073 63.036 63.100 0.016 0.000 0.776 1063 P CB 0.761 32.469 31.700 0.013 0.000 0.888 1064 I N -1.217 119.362 120.570 0.014 0.000 3.239 1064 I HA 0.870 5.040 4.170 0.000 0.000 0.314 1064 I C -0.693 175.435 176.117 0.019 0.000 1.126 1064 I CA -1.422 59.885 61.300 0.011 0.000 0.973 1064 I CB 2.365 40.372 38.000 0.012 0.000 1.252 1064 I HN 0.118 nan 8.210 nan 0.000 0.463 1065 E N 1.737 121.948 120.200 0.019 0.000 2.292 1065 E HA 0.751 5.101 4.350 0.000 0.000 0.272 1065 E C -1.869 174.755 176.600 0.040 0.000 0.881 1065 E CA -0.432 55.986 56.400 0.031 0.000 0.754 1065 E CB 1.867 31.578 29.700 0.018 0.000 1.201 1065 E HN 0.692 nan 8.360 nan 0.000 0.425 1066 I N 4.079 124.690 120.570 0.069 0.000 2.468 1066 I HA 0.255 4.425 4.170 0.000 0.000 0.284 1066 I C -0.541 175.645 176.117 0.115 0.000 1.038 1066 I CA -0.827 60.514 61.300 0.068 0.000 1.083 1066 I CB 1.560 39.590 38.000 0.049 0.000 1.223 1066 I HN 0.744 nan 8.210 nan 0.000 0.443 1067 C N 5.532 124.883 119.300 0.085 0.000 4.056 1067 C HA -0.140 4.320 4.460 0.000 0.000 0.302 1067 C C 1.647 176.718 174.990 0.135 0.000 1.356 1067 C CA 0.718 59.801 59.018 0.109 0.000 2.074 1067 C CB -2.518 25.300 27.740 0.130 0.000 1.328 1067 C HN 1.331 nan 8.230 nan 0.000 0.684 1068 G N -0.800 108.024 108.800 0.041 0.000 2.212 1068 G HA2 -0.256 3.704 3.960 0.000 0.000 0.266 1068 G HA3 -0.256 3.704 3.960 0.000 0.000 0.266 1068 G C -0.096 174.690 174.900 -0.191 0.000 0.978 1068 G CA 0.648 45.701 45.100 -0.078 0.000 0.632 1068 G HN 0.906 nan 8.290 nan 0.000 0.537 1069 H N 0.944 120.015 119.070 0.003 0.000 2.519 1069 H HA 0.350 4.907 4.556 0.000 0.000 0.316 1069 H C 0.136 175.465 175.328 0.003 0.000 1.065 1069 H CA -0.507 55.543 56.048 0.003 0.000 1.264 1069 H CB 1.157 30.921 29.762 0.004 0.000 1.413 1069 H HN 0.069 nan 8.280 nan 0.000 0.465 1070 K N 1.821 122.266 120.400 0.075 0.000 2.185 1070 K HA 0.626 4.946 4.320 0.000 0.000 0.271 1070 K C -0.114 176.520 176.600 0.057 0.000 1.013 1070 K CA -0.354 55.963 56.287 0.049 0.000 0.943 1070 K CB 1.882 34.396 32.500 0.022 0.000 0.998 1070 K HN 0.740 nan 8.250 nan 0.000 0.468 1071 A N 2.393 125.238 122.820 0.042 0.000 2.568 1071 A HA 0.764 5.084 4.320 0.000 0.000 0.291 1071 A C -1.521 176.079 177.584 0.027 0.000 1.159 1071 A CA -0.724 51.334 52.037 0.035 0.000 0.679 1071 A CB 1.336 20.357 19.000 0.034 0.000 1.285 1071 A HN 0.684 nan 8.150 nan 0.000 0.428 1072 I N -1.209 119.377 120.570 0.026 0.000 2.894 1072 I HA 0.743 4.913 4.170 0.000 0.000 0.302 1072 I C -0.042 176.092 176.117 0.028 0.000 1.188 1072 I CA 0.348 61.664 61.300 0.026 0.000 1.014 1072 I CB 2.291 40.306 38.000 0.026 0.000 1.242 1072 I HN 1.530 nan 8.210 nan 0.000 0.430 1073 G N 2.924 111.744 108.800 0.033 0.000 2.325 1073 G HA2 0.229 4.189 3.960 0.000 0.000 0.295 1073 G HA3 0.229 4.189 3.960 0.000 0.000 0.295 1073 G C -1.410 173.520 174.900 0.050 0.000 1.274 1073 G CA -0.590 44.532 45.100 0.037 0.000 0.857 1073 G HN 0.508 nan 8.290 nan 0.000 0.499 1074 T N 0.156 114.742 114.554 0.053 0.000 2.869 1074 T HA 0.538 4.888 4.350 0.000 0.000 0.295 1074 T C -0.165 174.579 174.700 0.073 0.000 0.987 1074 T CA 0.009 62.154 62.100 0.074 0.000 1.109 1074 T CB 1.299 70.206 68.868 0.064 0.000 0.932 1074 T HN 0.632 nan 8.240 nan 0.000 0.518 1075 V N 4.949 124.926 119.914 0.104 0.000 2.588 1075 V HA 0.460 4.581 4.120 0.000 0.000 0.304 1075 V C -0.328 175.848 176.094 0.137 0.000 1.042 1075 V CA -0.881 61.470 62.300 0.085 0.000 0.877 1075 V CB 1.689 33.538 31.823 0.044 0.000 0.996 1075 V HN 0.692 nan 8.190 nan 0.000 0.425 1076 L N 5.385 126.663 121.223 0.092 0.000 2.309 1076 L HA 0.614 4.954 4.340 0.000 0.000 0.282 1076 L C -0.821 176.088 176.870 0.064 0.000 1.036 1076 L CA -0.610 54.288 54.840 0.098 0.000 0.806 1076 L CB 1.571 43.666 42.059 0.059 0.000 1.220 1076 L HN 0.354 nan 8.230 nan 0.000 0.429 1077 I N 2.138 122.753 120.570 0.074 0.000 2.406 1077 I HA 0.804 4.974 4.170 0.000 0.000 0.290 1077 I C 0.478 176.574 176.117 -0.036 0.000 0.999 1077 I CA -0.165 61.137 61.300 0.004 0.000 1.124 1077 I CB 1.095 39.090 38.000 -0.008 0.000 1.289 1077 I HN 0.790 nan 8.210 nan 0.000 0.441 1078 G N 7.658 116.434 108.800 -0.040 0.000 2.341 1078 G HA2 0.384 4.344 3.960 0.000 0.000 0.299 1078 G HA3 0.384 4.344 3.960 0.000 0.000 0.299 1078 G C -3.150 171.731 174.900 -0.032 0.000 1.274 1078 G CA -0.498 44.575 45.100 -0.045 0.000 0.853 1078 G HN 0.274 nan 8.290 nan 0.000 0.493 1079 P HA 0.255 nan 4.420 nan 0.000 0.264 1079 P C -0.309 176.983 177.300 -0.013 0.000 1.537 1079 P CA 0.592 63.681 63.100 -0.019 0.000 1.189 1079 P CB 0.428 32.119 31.700 -0.015 0.000 1.687 1080 T N 3.327 117.872 114.554 -0.015 0.000 2.863 1080 T HA 0.494 4.844 4.350 0.000 0.000 0.285 1080 T C -1.964 172.729 174.700 -0.011 0.000 1.009 1080 T CA -2.475 59.618 62.100 -0.011 0.000 0.989 1080 T CB 1.709 70.571 68.868 -0.010 0.000 1.004 1080 T HN 0.061 nan 8.240 nan 0.000 0.455 1081 P HA 0.340 nan 4.420 nan 0.000 0.255 1081 P C -0.347 176.947 177.300 -0.009 0.000 1.248 1081 P CA -0.059 63.035 63.100 -0.009 0.000 0.807 1081 P CB 0.242 31.938 31.700 -0.007 0.000 1.150 1082 A N 0.149 122.964 122.820 -0.009 0.000 2.488 1082 A HA 0.480 4.800 4.320 0.000 0.000 0.298 1082 A C -0.580 176.998 177.584 -0.010 0.000 1.044 1082 A CA -0.704 51.328 52.037 -0.009 0.000 0.693 1082 A CB 0.778 19.773 19.000 -0.007 0.000 1.272 1082 A HN -0.142 nan 8.150 nan 0.000 0.402 1083 N N 1.640 120.333 118.700 -0.011 0.000 2.454 1083 N HA 0.374 5.114 4.740 0.000 0.000 0.260 1083 N C -0.341 175.164 175.510 -0.009 0.000 1.218 1083 N CA 0.522 53.565 53.050 -0.012 0.000 0.904 1083 N CB 0.503 38.982 38.487 -0.014 0.000 1.065 1083 N HN 0.731 nan 8.380 nan 0.000 0.462 1084 I N -1.236 119.330 120.570 -0.007 0.000 2.533 1084 I HA 0.532 4.702 4.170 0.000 0.000 0.290 1084 I C -0.674 175.441 176.117 -0.003 0.000 1.056 1084 I CA -1.019 60.278 61.300 -0.005 0.000 1.057 1084 I CB 1.490 39.487 38.000 -0.005 0.000 1.240 1084 I HN 0.194 nan 8.210 nan 0.000 0.423 1085 I N 5.480 126.048 120.570 -0.004 0.000 2.325 1085 I HA 0.572 4.742 4.170 0.000 0.000 0.291 1085 I C 0.917 177.032 176.117 -0.002 0.000 1.019 1085 I CA -0.111 61.188 61.300 -0.002 0.000 1.302 1085 I CB 1.257 39.256 38.000 -0.003 0.000 1.401 1085 I HN 0.856 nan 8.210 nan 0.000 0.485 1086 G N 4.769 113.570 108.800 0.002 0.000 2.705 1086 G HA2 0.380 4.340 3.960 0.000 0.000 0.299 1086 G HA3 0.380 4.340 3.960 0.000 0.000 0.299 1086 G C 0.594 175.495 174.900 0.002 0.000 1.315 1086 G CA -0.623 44.478 45.100 0.002 0.000 1.045 1086 G HN 0.598 nan 8.290 nan 0.000 0.517 1087 R N -0.480 120.021 120.500 0.002 0.000 2.148 1087 R HA -0.116 4.224 4.340 0.000 0.000 0.227 1087 R C 2.310 178.613 176.300 0.004 0.000 1.103 1087 R CA 1.497 57.598 56.100 0.001 0.000 0.983 1087 R CB -0.286 30.015 30.300 0.002 0.000 0.874 1087 R HN 0.783 nan 8.270 nan 0.000 0.451 1088 N N 0.405 119.110 118.700 0.008 0.000 2.272 1088 N HA -0.170 4.570 4.740 0.000 0.000 0.185 1088 N C 1.478 176.994 175.510 0.011 0.000 1.014 1088 N CA 1.085 54.141 53.050 0.011 0.000 0.870 1088 N CB -0.105 38.392 38.487 0.017 0.000 0.975 1088 N HN 0.199 nan 8.380 nan 0.000 0.433 1089 L N -0.520 120.708 121.223 0.009 0.000 2.515 1089 L HA 0.237 4.577 4.340 0.000 0.000 0.223 1089 L C 1.950 178.820 176.870 0.001 0.000 1.079 1089 L CA -0.047 54.798 54.840 0.009 0.000 0.857 1089 L CB -0.013 42.052 42.059 0.011 0.000 1.050 1089 L HN 0.168 nan 8.230 nan 0.000 0.476 1090 L N 0.017 121.237 121.223 -0.005 0.000 2.141 1090 L HA -0.152 4.189 4.340 0.000 0.000 0.209 1090 L C 2.798 179.655 176.870 -0.021 0.000 1.094 1090 L CA 1.795 56.624 54.840 -0.018 0.000 0.763 1090 L CB -0.899 41.150 42.059 -0.017 0.000 0.908 1090 L HN 0.428 nan 8.230 nan 0.000 0.437 1091 T N -3.392 111.156 114.554 -0.010 0.000 2.788 1091 T HA -0.196 4.154 4.350 0.000 0.000 0.268 1091 T C 1.772 176.467 174.700 -0.008 0.000 1.044 1091 T CA 0.784 62.878 62.100 -0.010 0.000 1.139 1091 T CB -0.216 68.650 68.868 -0.003 0.000 0.867 1091 T HN 0.268 nan 8.240 nan 0.000 0.454 1092 Q N 1.237 121.037 119.800 -0.001 0.000 2.369 1092 Q HA 0.160 4.500 4.340 0.000 0.000 0.206 1092 Q C 2.314 178.322 176.000 0.013 0.000 0.963 1092 Q CA 0.844 56.653 55.803 0.010 0.000 0.894 1092 Q CB -0.395 28.354 28.738 0.018 0.000 0.965 1092 Q HN 0.895 nan 8.270 nan 0.000 0.475 1093 I N -4.374 116.188 120.570 -0.014 0.000 3.883 1093 I HA 0.387 4.557 4.170 0.000 0.000 0.326 1093 I C 0.832 176.870 176.117 -0.132 0.000 1.283 1093 I CA 0.494 61.763 61.300 -0.053 0.000 1.161 1093 I CB 0.039 37.983 38.000 -0.095 0.000 1.012 1093 I HN 0.091 nan 8.210 nan 0.000 0.421 1094 G N 1.582 110.341 108.800 -0.068 0.000 2.147 1094 G HA2 -0.311 3.649 3.960 0.000 0.000 0.244 1094 G HA3 -0.311 3.649 3.960 0.000 0.000 0.244 1094 G C 0.273 175.126 174.900 -0.078 0.000 1.005 1094 G CA 0.091 45.153 45.100 -0.064 0.000 0.713 1094 G HN 0.615 nan 8.290 nan 0.000 0.515 1095 C N 2.252 121.504 119.300 -0.080 0.000 2.585 1095 C HA 0.762 5.222 4.460 0.000 0.000 0.406 1095 C C 1.214 176.180 174.990 -0.041 0.000 1.312 1095 C CA 0.825 59.800 59.018 -0.071 0.000 1.924 1095 C CB -0.514 27.188 27.740 -0.065 0.000 2.578 1095 C HN 1.097 nan 8.230 nan 0.000 0.580 1096 T N 4.699 119.233 114.554 -0.033 0.000 2.916 1096 T HA 0.640 4.990 4.350 0.000 0.000 0.292 1096 T C -0.749 173.950 174.700 -0.003 0.000 1.064 1096 T CA -0.837 61.252 62.100 -0.018 0.000 1.011 1096 T CB 1.003 69.857 68.868 -0.023 0.000 1.152 1096 T HN 0.617 nan 8.240 nan 0.000 0.510 1097 L N 1.758 122.990 121.223 0.015 0.000 2.334 1097 L HA 0.610 4.950 4.340 0.000 0.000 0.277 1097 L C -0.334 176.565 176.870 0.047 0.000 1.075 1097 L CA -0.755 54.118 54.840 0.055 0.000 0.804 1097 L CB 0.952 43.071 42.059 0.101 0.000 1.174 1097 L HN 0.738 nan 8.230 nan 0.000 0.438 1098 N N 2.498 121.256 118.700 0.095 0.000 2.369 1098 N HA 0.724 5.464 4.740 0.000 0.000 0.287 1098 N C -1.271 174.339 175.510 0.166 0.000 1.067 1098 N CA -0.520 52.542 53.050 0.021 0.000 0.888 1098 N CB 1.995 40.480 38.487 -0.003 0.000 1.616 1098 N HN 0.448 nan 8.380 nan 0.000 0.482 1099 F N 0.000 119.938 119.950 -0.020 0.000 2.286 1099 F HA 0.000 4.527 4.527 0.000 0.000 0.279 1099 F CA 0.000 57.989 58.000 -0.018 0.000 1.383 1099 F CB 0.000 38.983 39.000 -0.029 0.000 1.145 1099 F HN 0.000 nan 8.300 nan 0.000 0.574