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 1lxn_1_B DATA FIRST_RESID 1002 DATA SEQUENCE ITAELTVIPL GTCSTSLSSY VAAAVEALKK LNVRYEISGX GTLLEAEDLD DATA SEQUENCE ELXEAVKAAH EAVLQAGSDR VYTTLKIDDR RDADRGLRDK VESVKEKI 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 1002 I HA 0.000 nan 4.170 nan 0.000 0.288 1002 I C 0.000 176.122 176.117 0.008 0.000 1.063 1002 I CA 0.000 61.303 61.300 0.006 0.000 1.566 1002 I CB 0.000 38.003 38.000 0.005 0.000 1.214 1003 T N 4.012 118.571 114.554 0.008 0.000 2.823 1003 T HA 0.936 5.286 4.350 -0.000 0.000 0.279 1003 T C -0.677 174.030 174.700 0.012 0.000 0.998 1003 T CA -0.078 62.029 62.100 0.011 0.000 0.994 1003 T CB 1.370 70.244 68.868 0.010 0.000 0.960 1003 T HN 0.825 nan 8.240 nan 0.000 0.448 1004 A N 3.456 126.286 122.820 0.017 0.000 2.588 1004 A HA 0.790 5.110 4.320 -0.000 0.000 0.290 1004 A C -1.314 176.282 177.584 0.020 0.000 1.136 1004 A CA -0.803 51.242 52.037 0.014 0.000 0.681 1004 A CB 1.592 20.598 19.000 0.010 0.000 1.282 1004 A HN 0.793 nan 8.150 nan 0.000 0.421 1005 E N -0.097 120.112 120.200 0.015 0.000 2.256 1005 E HA 0.595 4.945 4.350 -0.000 0.000 0.268 1005 E C -2.152 174.455 176.600 0.011 0.000 0.877 1005 E CA -0.572 55.839 56.400 0.019 0.000 0.757 1005 E CB 1.805 31.517 29.700 0.019 0.000 1.183 1005 E HN 0.713 nan 8.360 nan 0.000 0.418 1006 L N 3.838 125.070 121.223 0.013 0.000 2.362 1006 L HA 0.613 4.953 4.340 -0.000 0.000 0.275 1006 L C -1.196 175.678 176.870 0.008 0.000 0.998 1006 L CA -0.111 54.731 54.840 0.004 0.000 0.820 1006 L CB 2.051 44.111 42.059 0.001 0.000 1.270 1006 L HN 0.626 nan 8.230 nan 0.000 0.415 1007 T N 2.251 116.808 114.554 0.006 0.000 2.840 1007 T HA 0.707 5.057 4.350 -0.000 0.000 0.287 1007 T C -0.897 173.816 174.700 0.021 0.000 0.991 1007 T CA -0.636 61.476 62.100 0.020 0.000 0.964 1007 T CB 1.175 70.065 68.868 0.037 0.000 0.954 1007 T HN 0.346 nan 8.240 nan 0.000 0.438 1008 V N 5.484 125.414 119.914 0.027 0.000 2.357 1008 V HA 0.503 4.623 4.120 -0.000 0.000 0.284 1008 V C -0.204 175.904 176.094 0.025 0.000 1.018 1008 V CA -0.776 61.542 62.300 0.030 0.000 0.841 1008 V CB 0.932 32.766 31.823 0.018 0.000 0.991 1008 V HN 0.899 nan 8.190 nan 0.000 0.437 1009 I N 7.734 128.334 120.570 0.049 0.000 2.411 1009 I HA 0.383 4.553 4.170 -0.000 0.000 0.284 1009 I C -2.394 173.703 176.117 -0.034 0.000 1.012 1009 I CA -1.977 59.342 61.300 0.031 0.000 1.119 1009 I CB 2.606 40.671 38.000 0.108 0.000 1.261 1009 I HN 0.399 nan 8.210 nan 0.000 0.448 1010 P HA 0.281 nan 4.420 nan 0.000 0.276 1010 P C -1.008 176.165 177.300 -0.211 0.000 1.230 1010 P CA -0.107 62.809 63.100 -0.307 0.000 0.776 1010 P CB 1.365 32.607 31.700 -0.763 0.000 0.888 1011 L N 1.642 122.776 121.223 -0.148 0.000 2.334 1011 L HA 0.577 4.917 4.340 -0.000 0.000 0.273 1011 L C 1.325 178.139 176.870 -0.093 0.000 1.013 1011 L CA -0.688 54.091 54.840 -0.100 0.000 0.816 1011 L CB 1.411 43.432 42.059 -0.063 0.000 1.278 1011 L HN 0.689 nan 8.230 nan 0.000 0.431 1012 G N 0.477 109.236 108.800 -0.068 0.000 2.221 1012 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.265 1012 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.265 1012 G C 0.730 175.609 174.900 -0.035 0.000 1.041 1012 G CA 0.679 45.752 45.100 -0.044 0.000 0.807 1012 G HN 0.834 nan 8.290 nan 0.000 0.502 1013 T N -3.822 110.704 114.554 -0.046 0.000 3.118 1013 T HA 0.172 4.522 4.350 -0.000 0.000 0.260 1013 T C 1.686 176.416 174.700 0.049 0.000 1.139 1013 T CA 1.067 63.171 62.100 0.006 0.000 1.085 1013 T CB -0.003 68.866 68.868 0.002 0.000 0.934 1013 T HN 1.791 nan 8.240 nan 0.000 0.518 1014 C N 1.526 120.839 119.300 0.022 0.000 4.365 1014 C HA -0.055 4.405 4.460 -0.000 0.000 0.299 1014 C C 0.302 175.313 174.990 0.034 0.000 1.409 1014 C CA 0.678 59.710 59.018 0.023 0.000 2.007 1014 C CB -2.628 25.126 27.740 0.024 0.000 1.264 1014 C HN 1.032 nan 8.230 nan 0.000 0.777 1015 S N -1.330 114.394 115.700 0.040 0.000 2.570 1015 S HA 0.546 5.016 4.470 -0.000 0.000 0.286 1015 S C 0.594 175.220 174.600 0.043 0.000 1.143 1015 S CA 0.515 58.742 58.200 0.046 0.000 0.921 1015 S CB 1.294 64.536 63.200 0.070 0.000 1.108 1015 S HN 1.057 nan 8.310 nan 0.000 0.456 1016 T N 0.714 115.286 114.554 0.030 0.000 3.148 1016 T HA 0.223 4.573 4.350 -0.000 0.000 0.253 1016 T C 0.490 175.211 174.700 0.035 0.000 1.134 1016 T CA 0.068 62.183 62.100 0.024 0.000 1.051 1016 T CB -0.149 68.727 68.868 0.014 0.000 0.959 1016 T HN 0.369 nan 8.240 nan 0.000 0.525 1017 S N 1.541 117.269 115.700 0.048 0.000 2.410 1017 S HA 0.502 4.972 4.470 -0.000 0.000 0.304 1017 S C 0.627 175.284 174.600 0.094 0.000 1.095 1017 S CA -0.716 57.515 58.200 0.052 0.000 1.089 1017 S CB 0.676 63.898 63.200 0.037 0.000 0.968 1017 S HN 0.384 nan 8.310 nan 0.000 0.480 1018 L N 1.999 123.282 121.223 0.100 0.000 2.728 1018 L HA 0.165 4.505 4.340 -0.000 0.000 0.238 1018 L C 1.918 178.879 176.870 0.152 0.000 1.143 1018 L CA -0.024 54.920 54.840 0.174 0.000 0.937 1018 L CB -0.189 41.935 42.059 0.108 0.000 1.225 1018 L HN 0.492 nan 8.230 nan 0.000 0.507 1019 S N 0.415 116.164 115.700 0.081 0.000 2.374 1019 S HA -0.203 4.267 4.470 -0.000 0.000 0.227 1019 S C 2.195 176.813 174.600 0.029 0.000 1.037 1019 S CA 2.038 60.266 58.200 0.048 0.000 1.024 1019 S CB -0.065 63.149 63.200 0.024 0.000 0.861 1019 S HN 0.450 nan 8.310 nan 0.000 0.456 1020 S N 0.020 115.714 115.700 -0.011 0.000 2.402 1020 S HA -0.038 4.432 4.470 -0.000 0.000 0.229 1020 S C 1.551 176.099 174.600 -0.087 0.000 1.021 1020 S CA 0.939 59.087 58.200 -0.087 0.000 0.974 1020 S CB -0.350 62.741 63.200 -0.181 0.000 0.800 1020 S HN 0.530 nan 8.310 nan 0.000 0.484 1021 Y N 1.303 121.591 120.300 -0.020 0.000 2.184 1021 Y HA -0.050 4.500 4.550 -0.000 0.000 0.290 1021 Y C 2.512 178.393 175.900 -0.032 0.000 1.129 1021 Y CA 0.446 58.531 58.100 -0.026 0.000 1.144 1021 Y CB -0.795 37.651 38.460 -0.024 0.000 0.995 1021 Y HN 0.032 nan 8.280 nan 0.000 0.513 1022 V N -0.304 119.697 119.914 0.146 0.000 2.343 1022 V HA -0.323 3.797 4.120 -0.000 0.000 0.247 1022 V C 2.499 178.600 176.094 0.012 0.000 1.051 1022 V CA 1.647 63.983 62.300 0.060 0.000 1.036 1022 V CB -1.413 30.437 31.823 0.045 0.000 0.654 1022 V HN 0.446 nan 8.190 nan 0.000 0.451 1023 A N 0.198 123.022 122.820 0.006 0.000 1.908 1023 A HA -0.164 4.156 4.320 -0.000 0.000 0.218 1023 A C 2.448 180.012 177.584 -0.034 0.000 1.181 1023 A CA 2.201 54.224 52.037 -0.023 0.000 0.627 1023 A CB -0.834 18.154 19.000 -0.021 0.000 0.818 1023 A HN 0.584 nan 8.150 nan 0.000 0.445 1024 A N -0.222 122.588 122.820 -0.017 0.000 1.940 1024 A HA 0.127 4.447 4.320 -0.000 0.000 0.219 1024 A C 2.492 180.063 177.584 -0.021 0.000 1.176 1024 A CA 2.175 54.202 52.037 -0.017 0.000 0.631 1024 A CB -0.968 18.032 19.000 0.000 0.000 0.814 1024 A HN 1.076 nan 8.150 nan 0.000 0.446 1025 A N -0.618 122.193 122.820 -0.014 0.000 1.898 1025 A HA 0.012 4.332 4.320 -0.000 0.000 0.216 1025 A C 2.205 179.735 177.584 -0.091 0.000 1.181 1025 A CA 1.767 53.785 52.037 -0.033 0.000 0.620 1025 A CB -0.883 18.105 19.000 -0.018 0.000 0.819 1025 A HN 0.412 nan 8.150 nan 0.000 0.442 1026 V N 0.159 119.990 119.914 -0.139 0.000 2.427 1026 V HA -0.184 3.936 4.120 -0.000 0.000 0.248 1026 V C 2.494 178.439 176.094 -0.249 0.000 1.051 1026 V CA 1.898 64.023 62.300 -0.292 0.000 1.048 1026 V CB -0.699 30.923 31.823 -0.335 0.000 0.666 1026 V HN 0.497 nan 8.190 nan 0.000 0.456 1027 E N 0.411 120.537 120.200 -0.124 0.000 2.160 1027 E HA -0.201 4.149 4.350 -0.000 0.000 0.195 1027 E C 2.349 178.921 176.600 -0.048 0.000 0.991 1027 E CA 1.478 57.839 56.400 -0.064 0.000 0.810 1027 E CB -0.278 29.402 29.700 -0.034 0.000 0.742 1027 E HN 0.585 nan 8.360 nan 0.000 0.466 1028 A N 0.778 123.567 122.820 -0.052 0.000 1.969 1028 A HA -0.105 4.215 4.320 -0.000 0.000 0.218 1028 A C 2.320 179.887 177.584 -0.028 0.000 1.169 1028 A CA 0.791 52.812 52.037 -0.028 0.000 0.635 1028 A CB -0.493 18.496 19.000 -0.019 0.000 0.810 1028 A HN 0.178 nan 8.150 nan 0.000 0.445 1029 L N -0.844 120.334 121.223 -0.075 0.000 2.093 1029 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 1029 L C 2.498 179.390 176.870 0.037 0.000 1.085 1029 L CA 1.437 56.246 54.840 -0.052 0.000 0.755 1029 L CB -0.428 41.519 42.059 -0.188 0.000 0.904 1029 L HN 0.345 nan 8.230 nan 0.000 0.435 1030 K N 0.167 120.582 120.400 0.024 0.000 2.097 1030 K HA -0.163 4.157 4.320 -0.000 0.000 0.205 1030 K C 2.139 178.786 176.600 0.078 0.000 1.050 1030 K CA 1.056 57.422 56.287 0.131 0.000 0.938 1030 K CB -0.031 32.541 32.500 0.121 0.000 0.718 1030 K HN 0.207 nan 8.250 nan 0.000 0.442 1031 K N 0.351 120.774 120.400 0.039 0.000 2.009 1031 K HA -0.116 4.204 4.320 -0.000 0.000 0.210 1031 K C 1.004 177.625 176.600 0.035 0.000 1.049 1031 K CA 0.873 57.178 56.287 0.030 0.000 0.929 1031 K CB -0.046 32.465 32.500 0.017 0.000 0.714 1031 K HN -0.032 nan 8.250 nan 0.000 0.440 1032 L N 1.182 122.426 121.223 0.036 0.000 2.470 1032 L HA -0.001 4.339 4.340 -0.000 0.000 0.243 1032 L C 0.481 177.383 176.870 0.054 0.000 1.227 1032 L CA 0.584 55.446 54.840 0.037 0.000 0.824 1032 L CB -0.023 42.057 42.059 0.035 0.000 1.175 1032 L HN 0.217 nan 8.230 nan 0.000 0.503 1033 N N 0.452 119.181 118.700 0.049 0.000 3.114 1033 N HA 0.190 4.930 4.740 -0.000 0.000 0.289 1033 N C -0.814 174.732 175.510 0.060 0.000 1.519 1033 N CA -0.053 53.029 53.050 0.054 0.000 1.026 1033 N CB 1.046 39.552 38.487 0.032 0.000 1.306 1033 N HN 0.167 nan 8.380 nan 0.000 0.495 1034 V N 1.277 121.251 119.914 0.099 0.000 2.567 1034 V HA 0.326 4.446 4.120 -0.000 0.000 0.289 1034 V C 0.869 177.041 176.094 0.130 0.000 1.049 1034 V CA -0.752 61.615 62.300 0.110 0.000 0.969 1034 V CB 1.650 33.550 31.823 0.128 0.000 0.995 1034 V HN 0.245 nan 8.190 nan 0.000 0.471 1035 R N 3.853 124.393 120.500 0.067 0.000 2.248 1035 R HA 0.449 4.789 4.340 -0.000 0.000 0.328 1035 R C -0.950 175.390 176.300 0.065 0.000 1.067 1035 R CA -0.158 55.942 56.100 -0.001 0.000 0.924 1035 R CB 0.421 30.712 30.300 -0.015 0.000 1.013 1035 R HN 0.796 nan 8.270 nan 0.000 0.454 1036 Y N -1.139 119.164 120.300 0.006 0.000 2.609 1036 Y HA 0.570 5.120 4.550 -0.000 0.000 0.342 1036 Y C -0.968 174.937 175.900 0.007 0.000 1.058 1036 Y CA -1.563 56.542 58.100 0.007 0.000 1.055 1036 Y CB 1.784 40.250 38.460 0.009 0.000 1.292 1036 Y HN 0.463 nan 8.280 nan 0.000 0.476 1037 E N 2.785 123.124 120.200 0.232 0.000 2.317 1037 E HA 0.399 4.749 4.350 -0.000 0.000 0.270 1037 E C -1.695 175.020 176.600 0.191 0.000 0.899 1037 E CA -0.592 55.890 56.400 0.136 0.000 0.814 1037 E CB 1.270 30.997 29.700 0.045 0.000 1.296 1037 E HN 0.811 nan 8.360 nan 0.000 0.404 1038 I N 3.765 124.466 120.570 0.219 0.000 2.517 1038 I HA 0.070 4.240 4.170 -0.000 0.000 0.285 1038 I C 0.584 176.752 176.117 0.084 0.000 1.106 1038 I CA 0.231 61.616 61.300 0.141 0.000 1.402 1038 I CB 0.683 38.764 38.000 0.135 0.000 1.399 1038 I HN 0.400 nan 8.210 nan 0.000 0.535 1039 S N 4.776 120.514 115.700 0.063 0.000 2.689 1039 S HA 0.736 5.206 4.470 -0.000 0.000 0.306 1039 S C 0.257 174.879 174.600 0.038 0.000 1.104 1039 S CA -0.577 57.650 58.200 0.045 0.000 0.973 1039 S CB 1.700 64.924 63.200 0.040 0.000 1.121 1039 S HN 0.693 nan 8.310 nan 0.000 0.523 1043 T N 1.462 116.035 114.554 0.032 0.000 2.767 1043 T HA 0.530 4.880 4.350 -0.000 0.000 0.288 1043 T C 0.469 175.207 174.700 0.062 0.000 0.963 1043 T CA -0.167 61.963 62.100 0.050 0.000 1.019 1043 T CB 0.728 69.604 68.868 0.012 0.000 0.923 1043 T HN 0.403 nan 8.240 nan 0.000 0.468 1044 L N 4.408 125.681 121.223 0.084 0.000 2.349 1044 L HA 0.561 4.901 4.340 -0.000 0.000 0.275 1044 L C -0.253 176.674 176.870 0.094 0.000 1.115 1044 L CA -0.633 54.250 54.840 0.071 0.000 0.820 1044 L CB 0.454 42.547 42.059 0.057 0.000 1.135 1044 L HN 0.382 nan 8.230 nan 0.000 0.445 1045 L N 2.655 123.919 121.223 0.069 0.000 2.354 1045 L HA 0.583 4.923 4.340 -0.000 0.000 0.264 1045 L C -0.668 176.230 176.870 0.046 0.000 1.008 1045 L CA -0.716 54.168 54.840 0.074 0.000 0.819 1045 L CB 2.311 44.409 42.059 0.064 0.000 1.339 1045 L HN 0.552 nan 8.230 nan 0.000 0.420 1046 E N 1.306 121.531 120.200 0.043 0.000 2.224 1046 E HA 0.727 5.077 4.350 -0.000 0.000 0.265 1046 E C -1.187 175.428 176.600 0.025 0.000 0.878 1046 E CA -0.663 55.752 56.400 0.025 0.000 0.759 1046 E CB 2.669 32.377 29.700 0.014 0.000 1.164 1046 E HN 0.659 nan 8.360 nan 0.000 0.414 1047 A N 2.353 125.184 122.820 0.019 0.000 2.454 1047 A HA 0.392 4.712 4.320 -0.000 0.000 0.302 1047 A C 0.495 178.085 177.584 0.011 0.000 1.079 1047 A CA -0.602 51.445 52.037 0.017 0.000 0.731 1047 A CB 1.211 20.221 19.000 0.016 0.000 1.299 1047 A HN 0.571 nan 8.150 nan 0.000 0.413 1048 E N 0.504 120.710 120.200 0.010 0.000 2.152 1048 E HA -0.014 4.336 4.350 -0.000 0.000 0.192 1048 E C -0.320 176.282 176.600 0.005 0.000 0.983 1048 E CA 1.646 58.050 56.400 0.006 0.000 0.818 1048 E CB 0.040 29.744 29.700 0.006 0.000 0.758 1048 E HN 0.851 nan 8.360 nan 0.000 0.467 1049 D N -2.468 117.935 120.400 0.005 0.000 2.665 1049 D HA 0.087 4.727 4.640 -0.000 0.000 0.287 1049 D C 0.714 177.015 176.300 0.002 0.000 1.266 1049 D CA -0.709 53.293 54.000 0.003 0.000 0.830 1049 D CB 0.331 41.132 40.800 0.002 0.000 1.356 1049 D HN -0.298 nan 8.370 nan 0.000 0.437 1050 L N 0.375 121.598 121.223 -0.000 0.000 2.046 1050 L HA -0.078 4.262 4.340 -0.000 0.000 0.208 1050 L C 1.288 178.156 176.870 -0.003 0.000 1.077 1050 L CA 1.750 56.589 54.840 -0.003 0.000 0.747 1050 L CB -1.225 40.830 42.059 -0.005 0.000 0.896 1050 L HN 0.546 nan 8.230 nan 0.000 0.432 1051 D N -0.349 120.050 120.400 -0.002 0.000 2.123 1051 D HA -0.222 4.418 4.640 -0.000 0.000 0.196 1051 D C 2.119 178.420 176.300 0.001 0.000 0.992 1051 D CA 1.048 55.047 54.000 -0.002 0.000 0.833 1051 D CB 0.073 40.873 40.800 -0.001 0.000 0.954 1051 D HN 0.407 nan 8.370 nan 0.000 0.455 1052 E N -0.213 119.989 120.200 0.004 0.000 2.077 1052 E HA -0.147 4.203 4.350 -0.000 0.000 0.193 1052 E C 1.106 177.712 176.600 0.009 0.000 0.989 1052 E CA 0.097 56.502 56.400 0.008 0.000 0.800 1052 E CB 0.002 29.709 29.700 0.011 0.000 0.746 1052 E HN 0.059 nan 8.360 nan 0.000 0.452 1056 A N 1.551 124.376 122.820 0.008 0.000 1.902 1056 A HA -0.071 4.249 4.320 -0.000 0.000 0.217 1056 A C 2.302 179.891 177.584 0.008 0.000 1.181 1056 A CA 1.941 53.985 52.037 0.012 0.000 0.623 1056 A CB -0.554 18.457 19.000 0.019 0.000 0.818 1056 A HN 0.062 nan 8.150 nan 0.000 0.443 1057 V N 0.266 120.181 119.914 0.002 0.000 2.358 1057 V HA -0.256 3.864 4.120 -0.000 0.000 0.246 1057 V C 2.530 178.632 176.094 0.014 0.000 1.047 1057 V CA 2.350 64.650 62.300 -0.001 0.000 1.035 1057 V CB -0.660 31.148 31.823 -0.024 0.000 0.658 1057 V HN 0.705 nan 8.190 nan 0.000 0.452 1058 K N 0.435 120.837 120.400 0.002 0.000 2.057 1058 K HA -0.179 4.141 4.320 -0.000 0.000 0.207 1058 K C 2.191 178.827 176.600 0.061 0.000 1.049 1058 K CA 1.607 57.905 56.287 0.017 0.000 0.931 1058 K CB -0.354 32.145 32.500 -0.002 0.000 0.714 1058 K HN 0.408 nan 8.250 nan 0.000 0.440 1059 A N 1.038 123.880 122.820 0.037 0.000 1.902 1059 A HA -0.107 4.213 4.320 -0.000 0.000 0.217 1059 A C 2.344 179.950 177.584 0.036 0.000 1.181 1059 A CA 1.900 53.956 52.037 0.033 0.000 0.623 1059 A CB -0.872 18.139 19.000 0.017 0.000 0.818 1059 A HN 0.501 nan 8.150 nan 0.000 0.443 1060 A N -1.019 121.821 122.820 0.034 0.000 1.902 1060 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 1060 A C 2.031 179.645 177.584 0.050 0.000 1.181 1060 A CA 2.134 54.184 52.037 0.022 0.000 0.623 1060 A CB -0.897 18.108 19.000 0.008 0.000 0.818 1060 A HN 0.774 nan 8.150 nan 0.000 0.443 1061 H N -0.306 118.752 119.070 -0.020 0.000 2.293 1061 H HA -0.085 4.471 4.556 -0.000 0.000 0.300 1061 H C 2.015 177.340 175.328 -0.006 0.000 1.082 1061 H CA 1.895 57.932 56.048 -0.019 0.000 1.308 1061 H CB 0.060 29.805 29.762 -0.029 0.000 1.375 1061 H HN 0.372 nan 8.280 nan 0.000 0.495 1062 E N 0.322 120.581 120.200 0.098 0.000 2.118 1062 E HA -0.161 4.189 4.350 -0.000 0.000 0.195 1062 E C 2.384 178.980 176.600 -0.007 0.000 0.992 1062 E CA 0.912 57.335 56.400 0.038 0.000 0.804 1062 E CB -0.550 29.185 29.700 0.059 0.000 0.741 1062 E HN 0.630 nan 8.360 nan 0.000 0.458 1063 A N 0.913 123.734 122.820 0.001 0.000 1.940 1063 A HA -0.144 4.176 4.320 -0.000 0.000 0.219 1063 A C 2.574 180.164 177.584 0.011 0.000 1.176 1063 A CA 1.482 53.521 52.037 0.003 0.000 0.631 1063 A CB -0.525 18.477 19.000 0.002 0.000 0.814 1063 A HN 0.151 nan 8.150 nan 0.000 0.446 1064 V N -0.234 119.672 119.914 -0.014 0.000 2.548 1064 V HA -0.170 3.950 4.120 -0.000 0.000 0.249 1064 V C 2.472 178.565 176.094 -0.002 0.000 1.055 1064 V CA 1.522 63.837 62.300 0.025 0.000 1.065 1064 V CB -0.654 31.133 31.823 -0.061 0.000 0.681 1064 V HN 0.541 nan 8.190 nan 0.000 0.462 1065 L N -0.506 120.664 121.223 -0.089 0.000 2.027 1065 L HA -0.196 4.144 4.340 -0.000 0.000 0.206 1065 L C 2.667 179.539 176.870 0.002 0.000 1.074 1065 L CA 1.622 56.422 54.840 -0.067 0.000 0.745 1065 L CB -0.505 41.502 42.059 -0.087 0.000 0.898 1065 L HN 0.326 nan 8.230 nan 0.000 0.433 1066 Q N -0.483 119.321 119.800 0.007 0.000 2.291 1066 Q HA -0.124 4.216 4.340 -0.000 0.000 0.205 1066 Q C 2.208 178.227 176.000 0.032 0.000 0.970 1066 Q CA 1.130 56.943 55.803 0.018 0.000 0.876 1066 Q CB -0.122 28.622 28.738 0.010 0.000 0.935 1066 Q HN 0.535 nan 8.270 nan 0.000 0.455 1067 A N -0.052 122.805 122.820 0.061 0.000 2.168 1067 A HA 0.135 4.455 4.320 -0.000 0.000 0.215 1067 A C 1.552 179.199 177.584 0.105 0.000 1.152 1067 A CA 1.241 53.315 52.037 0.061 0.000 0.716 1067 A CB -0.079 18.976 19.000 0.091 0.000 0.794 1067 A HN 0.477 nan 8.150 nan 0.000 0.465 1068 G N -1.940 106.946 108.800 0.143 0.000 2.273 1068 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.162 1068 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.162 1068 G C 0.342 175.328 174.900 0.143 0.000 1.006 1068 G CA 0.317 45.499 45.100 0.137 0.000 0.704 1068 G HN 0.861 nan 8.290 nan 0.000 0.487 1069 S N 0.339 116.111 115.700 0.120 0.000 2.545 1069 S HA 0.488 4.958 4.470 -0.000 0.000 0.275 1069 S C 0.700 175.276 174.600 -0.040 0.000 1.299 1069 S CA 0.063 58.239 58.200 -0.039 0.000 1.048 1069 S CB 0.878 63.939 63.200 -0.231 0.000 0.938 1069 S HN 0.179 nan 8.310 nan 0.000 0.496 1070 D N 2.747 123.125 120.400 -0.038 0.000 2.369 1070 D HA 0.149 4.789 4.640 -0.000 0.000 0.211 1070 D C 0.385 176.669 176.300 -0.026 0.000 1.077 1070 D CA 0.317 54.303 54.000 -0.022 0.000 0.842 1070 D CB 0.274 41.069 40.800 -0.008 0.000 0.947 1070 D HN 0.459 nan 8.370 nan 0.000 0.509 1071 R N 0.714 121.184 120.500 -0.049 0.000 2.549 1071 R HA 0.357 4.697 4.340 -0.000 0.000 0.291 1071 R C -1.979 174.291 176.300 -0.049 0.000 1.164 1071 R CA -0.299 55.786 56.100 -0.026 0.000 0.973 1071 R CB 1.413 31.705 30.300 -0.014 0.000 1.210 1071 R HN -0.265 nan 8.270 nan 0.000 0.422 1072 V N 4.940 124.837 119.914 -0.029 0.000 2.448 1072 V HA 0.330 4.450 4.120 -0.000 0.000 0.295 1072 V C -1.111 175.063 176.094 0.134 0.000 1.025 1072 V CA -0.795 61.478 62.300 -0.046 0.000 0.859 1072 V CB 1.593 33.236 31.823 -0.300 0.000 0.988 1072 V HN 0.629 nan 8.190 nan 0.000 0.431 1073 Y N 3.643 123.944 120.300 0.002 0.000 2.434 1073 Y HA 0.577 5.127 4.550 -0.000 0.000 0.341 1073 Y C 0.333 176.268 175.900 0.058 0.000 0.965 1073 Y CA -0.132 57.989 58.100 0.035 0.000 1.205 1073 Y CB 1.186 39.645 38.460 -0.001 0.000 1.121 1073 Y HN 0.666 nan 8.280 nan 0.000 0.507 1074 T N 4.543 118.955 114.554 -0.236 0.000 2.823 1074 T HA 0.457 4.807 4.350 -0.000 0.000 0.279 1074 T C -0.618 173.886 174.700 -0.326 0.000 0.998 1074 T CA -0.558 61.447 62.100 -0.157 0.000 0.994 1074 T CB 1.258 70.160 68.868 0.057 0.000 0.960 1074 T HN 0.542 nan 8.240 nan 0.000 0.448 1075 T N 3.286 117.725 114.554 -0.191 0.000 2.824 1075 T HA 0.636 4.986 4.350 -0.000 0.000 0.282 1075 T C -1.275 173.378 174.700 -0.078 0.000 0.993 1075 T CA -0.558 61.449 62.100 -0.156 0.000 0.967 1075 T CB 1.173 69.991 68.868 -0.084 0.000 0.960 1075 T HN 0.363 nan 8.240 nan 0.000 0.441 1076 L N 3.382 124.562 121.223 -0.073 0.000 2.409 1076 L HA 0.658 4.998 4.340 -0.000 0.000 0.272 1076 L C -1.091 175.761 176.870 -0.031 0.000 0.980 1076 L CA -0.420 54.393 54.840 -0.044 0.000 0.826 1076 L CB 1.424 43.453 42.059 -0.050 0.000 1.268 1076 L HN 0.448 nan 8.230 nan 0.000 0.407 1077 K N 6.092 126.483 120.400 -0.015 0.000 2.274 1077 K HA 0.682 5.002 4.320 -0.000 0.000 0.262 1077 K C -1.293 175.304 176.600 -0.005 0.000 0.961 1077 K CA -0.374 55.908 56.287 -0.008 0.000 0.833 1077 K CB 1.826 34.325 32.500 0.000 0.000 1.102 1077 K HN 0.555 nan 8.250 nan 0.000 0.436 1078 I N 1.846 122.413 120.570 -0.006 0.000 2.436 1078 I HA 0.185 4.355 4.170 -0.000 0.000 0.289 1078 I C -0.873 175.244 176.117 -0.001 0.000 1.010 1078 I CA -0.786 60.512 61.300 -0.003 0.000 1.098 1078 I CB 1.824 39.820 38.000 -0.007 0.000 1.266 1078 I HN 0.508 nan 8.210 nan 0.000 0.434 1079 D N 5.440 125.841 120.400 0.002 0.000 2.472 1079 D HA 0.161 4.801 4.640 -0.000 0.000 0.234 1079 D C -0.936 175.365 176.300 0.002 0.000 1.088 1079 D CA -0.206 53.795 54.000 0.002 0.000 0.882 1079 D CB 0.904 41.706 40.800 0.004 0.000 1.037 1079 D HN 0.325 nan 8.370 nan 0.000 0.520 1080 D N 3.143 123.544 120.400 0.000 0.000 2.467 1080 D HA 0.175 4.815 4.640 -0.000 0.000 0.220 1080 D C -0.619 175.681 176.300 0.000 0.000 1.103 1080 D CA -0.458 53.542 54.000 0.000 0.000 0.886 1080 D CB 0.247 41.046 40.800 -0.001 0.000 1.025 1080 D HN 0.244 nan 8.370 nan 0.000 0.514 1081 R N 3.225 123.726 120.500 0.001 0.000 2.255 1081 R HA 0.321 4.661 4.340 -0.000 0.000 0.326 1081 R C 0.853 177.154 176.300 0.001 0.000 0.986 1081 R CA -0.551 55.549 56.100 0.001 0.000 0.847 1081 R CB 0.679 30.980 30.300 0.001 0.000 1.111 1081 R HN 0.221 nan 8.270 nan 0.000 0.452 1082 R N 1.800 122.300 120.500 0.000 0.000 2.308 1082 R HA 0.004 4.344 4.340 -0.000 0.000 0.202 1082 R C 0.200 176.500 176.300 -0.000 0.000 0.898 1082 R CA 0.394 56.494 56.100 -0.000 0.000 1.046 1082 R CB 0.415 30.714 30.300 -0.000 0.000 1.026 1082 R HN 0.653 nan 8.270 nan 0.000 0.512 1083 D N -0.104 120.296 120.400 0.000 0.000 2.340 1083 D HA 0.201 4.841 4.640 -0.000 0.000 0.217 1083 D C -0.022 176.279 176.300 0.000 0.000 1.081 1083 D CA -0.155 53.845 54.000 0.000 0.000 0.842 1083 D CB 0.452 41.252 40.800 0.000 0.000 0.934 1083 D HN 0.041 nan 8.370 nan 0.000 0.511 1084 A N -0.084 122.736 122.820 0.000 0.000 2.594 1084 A HA 0.458 4.778 4.320 -0.000 0.000 0.296 1084 A C -2.000 175.584 177.584 0.000 0.000 1.061 1084 A CA -0.937 51.100 52.037 0.000 0.000 0.689 1084 A CB 1.404 20.404 19.000 0.000 0.000 1.280 1084 A HN -0.017 nan 8.150 nan 0.000 0.406 1085 D N 1.184 121.584 120.400 0.000 0.000 2.443 1085 D HA 0.496 5.136 4.640 -0.000 0.000 0.221 1085 D C -0.437 175.863 176.300 0.000 0.000 1.097 1085 D CA -0.010 53.990 54.000 0.000 0.000 0.865 1085 D CB 0.399 41.199 40.800 -0.000 0.000 1.034 1085 D HN 0.345 nan 8.370 nan 0.000 0.511 1086 R N 3.159 123.659 120.500 0.001 0.000 2.451 1086 R HA 0.537 4.877 4.340 -0.000 0.000 0.307 1086 R C 0.267 176.568 176.300 0.002 0.000 0.965 1086 R CA -0.801 55.300 56.100 0.001 0.000 0.865 1086 R CB 1.764 32.065 30.300 0.002 0.000 1.174 1086 R HN 0.498 nan 8.270 nan 0.000 0.455 1087 G N 1.146 109.947 108.800 0.001 0.000 2.537 1087 G HA2 0.321 4.281 3.960 -0.000 0.000 0.297 1087 G HA3 0.321 4.281 3.960 -0.000 0.000 0.297 1087 G C 1.145 176.047 174.900 0.002 0.000 1.310 1087 G CA -0.690 44.411 45.100 0.001 0.000 1.027 1087 G HN 0.453 nan 8.290 nan 0.000 0.505 1088 L N -0.689 120.536 121.223 0.003 0.000 2.012 1088 L HA -0.091 4.249 4.340 -0.000 0.000 0.210 1088 L C 3.069 179.940 176.870 0.003 0.000 1.073 1088 L CA 1.301 56.144 54.840 0.006 0.000 0.748 1088 L CB -0.345 41.719 42.059 0.008 0.000 0.891 1088 L HN 0.553 nan 8.230 nan 0.000 0.431 1089 R N 0.140 120.640 120.500 -0.000 0.000 2.081 1089 R HA -0.180 4.160 4.340 -0.000 0.000 0.235 1089 R C 1.949 178.249 176.300 -0.000 0.000 1.131 1089 R CA 1.852 57.951 56.100 -0.002 0.000 0.960 1089 R CB -0.186 30.111 30.300 -0.005 0.000 0.856 1089 R HN 0.368 nan 8.270 nan 0.000 0.436 1090 D N 0.422 120.822 120.400 -0.001 0.000 2.104 1090 D HA -0.166 4.474 4.640 -0.000 0.000 0.194 1090 D C 1.776 178.077 176.300 0.001 0.000 0.994 1090 D CA 1.399 55.399 54.000 -0.000 0.000 0.830 1090 D CB -0.069 40.731 40.800 -0.000 0.000 0.959 1090 D HN 0.286 nan 8.370 nan 0.000 0.452 1091 K N 0.365 120.767 120.400 0.002 0.000 2.057 1091 K HA -0.066 4.254 4.320 -0.000 0.000 0.207 1091 K C 2.242 178.845 176.600 0.004 0.000 1.049 1091 K CA 0.579 56.868 56.287 0.003 0.000 0.931 1091 K CB -0.109 32.394 32.500 0.005 0.000 0.714 1091 K HN -0.002 nan 8.250 nan 0.000 0.440 1092 V N 1.967 121.883 119.914 0.004 0.000 2.261 1092 V HA -0.214 3.906 4.120 -0.000 0.000 0.246 1092 V C 2.198 178.294 176.094 0.003 0.000 1.047 1092 V CA 1.735 64.038 62.300 0.004 0.000 1.015 1092 V CB -0.365 31.461 31.823 0.004 0.000 0.642 1092 V HN 0.275 nan 8.190 nan 0.000 0.446 1093 E N 0.305 120.506 120.200 0.002 0.000 2.110 1093 E HA -0.156 4.194 4.350 -0.000 0.000 0.193 1093 E C 2.461 179.062 176.600 0.001 0.000 0.988 1093 E CA 1.549 57.950 56.400 0.001 0.000 0.804 1093 E CB -0.482 29.218 29.700 0.000 0.000 0.745 1093 E HN 0.571 nan 8.360 nan 0.000 0.458 1094 S N 0.414 116.115 115.700 0.002 0.000 2.382 1094 S HA -0.101 4.369 4.470 -0.000 0.000 0.228 1094 S C 2.238 176.840 174.600 0.002 0.000 1.027 1094 S CA 1.031 59.232 58.200 0.002 0.000 0.991 1094 S CB -0.148 63.053 63.200 0.002 0.000 0.823 1094 S HN 0.063 nan 8.310 nan 0.000 0.469 1095 V N 2.061 121.977 119.914 0.003 0.000 2.270 1095 V HA -0.154 3.966 4.120 -0.000 0.000 0.245 1095 V C 2.265 178.361 176.094 0.003 0.000 1.043 1095 V CA 1.515 63.817 62.300 0.003 0.000 1.014 1095 V CB -0.553 31.273 31.823 0.004 0.000 0.645 1095 V HN 0.417 nan 8.190 nan 0.000 0.447 1096 K N -0.099 120.303 120.400 0.003 0.000 2.063 1096 K HA -0.238 4.082 4.320 -0.000 0.000 0.208 1096 K C 2.247 178.848 176.600 0.002 0.000 1.048 1096 K CA 1.514 57.802 56.287 0.002 0.000 0.928 1096 K CB -0.277 32.224 32.500 0.002 0.000 0.713 1096 K HN 0.368 nan 8.250 nan 0.000 0.442 1097 E N 1.272 121.473 120.200 0.002 0.000 2.204 1097 E HA -0.180 4.170 4.350 -0.000 0.000 0.195 1097 E C 1.382 177.983 176.600 0.001 0.000 0.990 1097 E CA 1.161 57.561 56.400 0.001 0.000 0.821 1097 E CB 0.258 29.959 29.700 0.001 0.000 0.750 1097 E HN 0.074 nan 8.360 nan 0.000 0.477 1098 K N 0.093 120.494 120.400 0.002 0.000 2.400 1098 K HA 0.169 4.489 4.320 -0.000 0.000 0.194 1098 K C 1.289 177.890 176.600 0.002 0.000 1.033 1098 K CA -0.040 56.248 56.287 0.002 0.000 1.021 1098 K CB 0.310 32.811 32.500 0.002 0.000 0.808 1098 K HN 0.208 nan 8.250 nan 0.000 0.505 1099 I N 0.000 120.571 120.570 0.002 0.000 2.984 1099 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 1099 I CA 0.000 61.301 61.300 0.002 0.000 1.566 1099 I CB 0.000 38.002 38.000 0.003 0.000 1.214 1099 I HN 0.000 nan 8.210 nan 0.000 0.494