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 1p3h_1_F DATA FIRST_RESID 1 DATA SEQUENCE AKVNIKPLED KILVQANEAE TTTASGLVIP DTAKEKPQEG TVVAVGPGRW DATA SEQUENCE DEDGEKRIPL DVAEGDTVIY SKYGGTEIKY NGEEYLILSA RDVLAVVSK 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.627 177.584 0.072 0.000 1.274 1 A CA 0.000 52.061 52.037 0.041 0.000 0.836 1 A CB 0.000 19.014 19.000 0.024 0.000 0.831 2 K N 0.713 121.153 120.400 0.068 0.000 2.263 2 K HA 0.629 4.950 4.320 0.000 0.000 0.282 2 K C 0.093 176.691 176.600 -0.003 0.000 1.089 2 K CA 0.005 56.349 56.287 0.095 0.000 0.907 2 K CB -0.202 32.340 32.500 0.070 0.000 1.148 2 K HN 2.076 nan 8.250 nan 0.000 0.470 3 V N 0.649 120.569 119.914 0.010 0.000 2.637 3 V HA 0.295 4.416 4.120 0.000 0.000 0.296 3 V C 0.263 176.235 176.094 -0.202 0.000 1.046 3 V CA -0.738 61.527 62.300 -0.058 0.000 1.066 3 V CB 0.041 31.869 31.823 0.009 0.000 0.968 3 V HN 0.955 nan 8.190 nan 0.000 0.483 4 N N 3.508 122.111 118.700 -0.163 0.000 2.417 4 N HA 0.702 5.442 4.740 0.000 0.000 0.300 4 N C -0.942 174.464 175.510 -0.173 0.000 1.102 4 N CA -1.091 51.834 53.050 -0.210 0.000 0.886 4 N CB 2.287 40.682 38.487 -0.153 0.000 1.203 4 N HN 0.645 nan 8.380 nan 0.000 0.496 5 I N 0.676 121.122 120.570 -0.207 0.000 2.353 5 I HA 0.190 4.360 4.170 0.000 0.000 0.293 5 I C -0.049 175.997 176.117 -0.119 0.000 0.992 5 I CA -0.609 60.597 61.300 -0.158 0.000 1.268 5 I CB 1.332 39.215 38.000 -0.196 0.000 1.387 5 I HN 0.484 nan 8.210 nan 0.000 0.478 6 K N 7.047 127.397 120.400 -0.083 0.000 2.478 6 K HA 0.389 4.709 4.320 0.000 0.000 0.236 6 K C -2.409 174.160 176.600 -0.051 0.000 1.021 6 K CA -1.609 54.640 56.287 -0.064 0.000 1.010 6 K CB 0.941 33.411 32.500 -0.049 0.000 1.331 6 K HN 0.260 nan 8.250 nan 0.000 0.470 7 P HA -0.058 nan 4.420 nan 0.000 0.265 7 P C -0.616 176.664 177.300 -0.033 0.000 1.187 7 P CA 0.181 63.255 63.100 -0.044 0.000 0.766 7 P CB 0.578 32.249 31.700 -0.048 0.000 0.820 8 L N 1.964 123.173 121.223 -0.023 0.000 2.387 8 L HA 0.267 4.608 4.340 0.000 0.000 0.266 8 L C 1.243 178.107 176.870 -0.010 0.000 1.059 8 L CA -0.753 54.082 54.840 -0.009 0.000 0.801 8 L CB 0.546 42.608 42.059 0.005 0.000 1.223 8 L HN 0.413 nan 8.230 nan 0.000 0.456 9 E N 1.135 121.335 120.200 0.000 0.000 3.374 9 E HA -0.318 4.032 4.350 0.000 0.000 0.375 9 E C 0.234 176.813 176.600 -0.036 0.000 1.535 9 E CA 2.102 58.499 56.400 -0.006 0.000 1.664 9 E CB -0.628 29.084 29.700 0.021 0.000 1.707 9 E HN 0.962 nan 8.360 nan 0.000 0.469 10 D N 0.939 121.323 120.400 -0.025 0.000 2.427 10 D HA 0.154 4.794 4.640 0.000 0.000 0.224 10 D C -0.335 175.949 176.300 -0.027 0.000 1.157 10 D CA 0.010 53.990 54.000 -0.032 0.000 0.828 10 D CB -0.217 40.569 40.800 -0.024 0.000 0.974 10 D HN 0.157 nan 8.370 nan 0.000 0.498 11 K N 0.652 121.035 120.400 -0.028 0.000 2.118 11 K HA 0.605 4.925 4.320 0.000 0.000 0.264 11 K C 0.367 176.943 176.600 -0.041 0.000 1.000 11 K CA -0.708 55.560 56.287 -0.032 0.000 0.929 11 K CB 1.798 34.281 32.500 -0.029 0.000 1.021 11 K HN 0.205 nan 8.250 nan 0.000 0.463 12 I N -1.322 119.218 120.570 -0.050 0.000 2.865 12 I HA 0.455 4.625 4.170 0.000 0.000 0.302 12 I C -1.388 174.689 176.117 -0.066 0.000 1.140 12 I CA -1.493 59.774 61.300 -0.055 0.000 1.021 12 I CB 1.512 39.480 38.000 -0.054 0.000 1.233 12 I HN 0.317 nan 8.210 nan 0.000 0.427 13 L N 5.093 126.283 121.223 -0.055 0.000 2.289 13 L HA 0.727 5.067 4.340 0.000 0.000 0.285 13 L C -0.894 175.965 176.870 -0.019 0.000 1.049 13 L CA -0.234 54.582 54.840 -0.039 0.000 0.804 13 L CB 1.548 43.577 42.059 -0.049 0.000 1.195 13 L HN 0.557 nan 8.230 nan 0.000 0.428 14 V N 4.651 124.550 119.914 -0.025 0.000 2.735 14 V HA 0.449 4.569 4.120 0.000 0.000 0.310 14 V C -0.519 175.593 176.094 0.030 0.000 1.061 14 V CA -0.699 61.568 62.300 -0.055 0.000 0.913 14 V CB 1.889 33.530 31.823 -0.303 0.000 1.005 14 V HN 0.790 nan 8.190 nan 0.000 0.428 15 Q N 2.145 121.954 119.800 0.015 0.000 2.290 15 Q HA 0.717 5.058 4.340 0.000 0.000 0.259 15 Q C -0.315 175.638 176.000 -0.078 0.000 0.941 15 Q CA -0.451 55.272 55.803 -0.132 0.000 0.912 15 Q CB 1.655 30.298 28.738 -0.157 0.000 1.244 15 Q HN 0.956 nan 8.270 nan 0.000 0.441 16 A N 3.819 126.579 122.820 -0.100 0.000 2.293 16 A HA 0.497 4.817 4.320 0.000 0.000 0.302 16 A C -0.617 176.957 177.584 -0.017 0.000 1.119 16 A CA -0.516 51.532 52.037 0.019 0.000 0.823 16 A CB 0.738 19.775 19.000 0.061 0.000 1.097 16 A HN 0.805 nan 8.150 nan 0.000 0.491 17 N N 0.568 119.279 118.700 0.019 0.000 2.519 17 N HA 0.309 5.049 4.740 0.000 0.000 0.286 17 N C -1.305 174.204 175.510 -0.002 0.000 1.079 17 N CA -0.374 52.674 53.050 -0.004 0.000 0.878 17 N CB 1.148 39.634 38.487 -0.002 0.000 1.375 17 N HN 0.703 nan 8.380 nan 0.000 0.514 18 E N 2.173 122.369 120.200 -0.006 0.000 2.212 18 E HA 0.732 5.082 4.350 0.000 0.000 0.268 18 E C -0.594 176.001 176.600 -0.009 0.000 0.902 18 E CA -1.325 55.071 56.400 -0.007 0.000 0.779 18 E CB 1.913 31.612 29.700 -0.001 0.000 1.172 18 E HN 0.474 nan 8.360 nan 0.000 0.409 19 A N 2.799 125.612 122.820 -0.011 0.000 2.310 19 A HA 0.140 4.460 4.320 0.000 0.000 0.260 19 A C 0.107 177.687 177.584 -0.008 0.000 1.112 19 A CA -0.568 51.463 52.037 -0.010 0.000 0.804 19 A CB 0.182 19.174 19.000 -0.012 0.000 1.081 19 A HN 0.666 nan 8.150 nan 0.000 0.499 20 E N 0.993 121.189 120.200 -0.007 0.000 2.129 20 E HA 0.171 4.521 4.350 0.000 0.000 0.283 20 E C -0.127 176.470 176.600 -0.005 0.000 1.080 20 E CA 0.071 56.468 56.400 -0.005 0.000 0.867 20 E CB 0.147 29.844 29.700 -0.004 0.000 1.056 20 E HN 0.510 nan 8.360 nan 0.000 0.404 21 T N 0.915 115.466 114.554 -0.004 0.000 3.235 21 T HA -0.037 4.313 4.350 0.000 0.000 0.251 21 T C 0.887 175.585 174.700 -0.003 0.000 1.060 21 T CA -0.056 62.041 62.100 -0.004 0.000 0.949 21 T CB -0.096 68.770 68.868 -0.003 0.000 1.020 21 T HN 0.363 nan 8.240 nan 0.000 0.564 22 T N 4.240 118.793 114.554 -0.003 0.000 2.778 22 T HA 0.067 4.417 4.350 0.000 0.000 0.282 22 T C 0.900 175.599 174.700 -0.002 0.000 0.983 22 T CA -0.015 62.083 62.100 -0.002 0.000 1.193 22 T CB -0.202 68.664 68.868 -0.002 0.000 0.938 22 T HN 0.552 nan 8.240 nan 0.000 0.523 23 T N 3.251 117.804 114.554 -0.002 0.000 2.766 23 T HA 0.503 4.853 4.350 0.000 0.000 0.295 23 T C 1.889 176.588 174.700 -0.002 0.000 1.024 23 T CA -0.419 61.680 62.100 -0.002 0.000 1.018 23 T CB 0.533 69.400 68.868 -0.001 0.000 1.002 23 T HN 0.672 nan 8.240 nan 0.000 0.532 24 A N 1.057 123.876 122.820 -0.002 0.000 1.948 24 A HA -0.080 4.241 4.320 0.000 0.000 0.220 24 A C 2.335 179.919 177.584 -0.001 0.000 1.177 24 A CA 1.952 53.988 52.037 -0.002 0.000 0.636 24 A CB -1.380 17.619 19.000 -0.002 0.000 0.815 24 A HN 0.831 nan 8.150 nan 0.000 0.449 25 S N -0.898 114.801 115.700 -0.001 0.000 2.754 25 S HA 0.362 4.832 4.470 0.000 0.000 0.223 25 S C 1.258 175.857 174.600 -0.000 0.000 0.951 25 S CA 0.653 58.853 58.200 -0.001 0.000 0.954 25 S CB -0.523 62.677 63.200 -0.000 0.000 0.780 25 S HN 1.649 nan 8.310 nan 0.000 0.509 26 G N 1.471 110.271 108.800 -0.001 0.000 2.198 26 G HA2 -0.258 3.703 3.960 0.000 0.000 0.260 26 G HA3 -0.258 3.703 3.960 0.000 0.000 0.260 26 G C -0.140 174.760 174.900 -0.000 0.000 1.025 26 G CA -0.086 45.013 45.100 -0.001 0.000 0.769 26 G HN 0.516 nan 8.290 nan 0.000 0.507 27 L N 0.187 121.410 121.223 0.000 0.000 2.287 27 L HA 0.640 4.980 4.340 0.000 0.000 0.287 27 L C 0.515 177.385 176.870 0.001 0.000 1.022 27 L CA -1.009 53.831 54.840 0.001 0.000 0.814 27 L CB 1.862 43.921 42.059 0.001 0.000 1.217 27 L HN 0.058 nan 8.230 nan 0.000 0.420 28 V N 5.785 125.700 119.914 0.001 0.000 2.539 28 V HA 0.493 4.613 4.120 0.000 0.000 0.292 28 V C -0.251 175.845 176.094 0.003 0.000 1.045 28 V CA -0.459 61.842 62.300 0.001 0.000 0.945 28 V CB 1.525 33.349 31.823 0.002 0.000 0.993 28 V HN 0.438 nan 8.190 nan 0.000 0.464 29 I N 8.121 128.693 120.570 0.003 0.000 2.410 29 I HA 0.498 4.668 4.170 0.000 0.000 0.286 29 I C -2.023 174.098 176.117 0.006 0.000 1.009 29 I CA -1.899 59.404 61.300 0.004 0.000 1.111 29 I CB 0.980 38.982 38.000 0.003 0.000 1.262 29 I HN 0.551 nan 8.210 nan 0.000 0.443 30 P HA 0.298 nan 4.420 nan 0.000 0.278 30 P C -0.910 176.399 177.300 0.016 0.000 1.266 30 P CA -0.297 62.811 63.100 0.013 0.000 0.807 30 P CB 1.535 33.244 31.700 0.016 0.000 1.094 31 D N -0.297 120.115 120.400 0.020 0.000 2.467 31 D HA 0.146 4.786 4.640 0.000 0.000 0.220 31 D C 0.749 177.071 176.300 0.036 0.000 1.103 31 D CA -0.263 53.752 54.000 0.025 0.000 0.886 31 D CB 0.410 41.224 40.800 0.024 0.000 1.025 31 D HN 0.099 nan 8.370 nan 0.000 0.514 32 T N 2.067 116.641 114.554 0.034 0.000 2.737 32 T HA -0.069 4.281 4.350 0.000 0.000 0.265 32 T C 1.886 176.622 174.700 0.059 0.000 1.038 32 T CA 1.330 63.455 62.100 0.041 0.000 1.144 32 T CB -0.134 68.754 68.868 0.034 0.000 0.866 32 T HN 0.524 nan 8.240 nan 0.000 0.434 33 A N 1.064 123.919 122.820 0.059 0.000 2.131 33 A HA -0.055 4.265 4.320 0.000 0.000 0.220 33 A C 1.169 178.827 177.584 0.123 0.000 1.158 33 A CA 1.238 53.325 52.037 0.084 0.000 0.665 33 A CB -0.635 18.397 19.000 0.052 0.000 0.795 33 A HN 0.616 nan 8.150 nan 0.000 0.460 34 K N -1.504 118.954 120.400 0.097 0.000 3.016 34 K HA -0.266 4.054 4.320 0.000 0.000 0.262 34 K C 0.457 177.130 176.600 0.121 0.000 1.043 34 K CA 1.039 57.394 56.287 0.114 0.000 0.761 34 K CB -1.237 31.349 32.500 0.143 0.000 1.230 34 K HN 0.840 nan 8.250 nan 0.000 0.485 35 E N 0.524 120.763 120.200 0.065 0.000 2.158 35 E HA -0.084 4.266 4.350 0.000 0.000 0.191 35 E C 0.653 177.257 176.600 0.006 0.000 0.982 35 E CA 0.630 57.040 56.400 0.017 0.000 0.823 35 E CB 0.111 29.797 29.700 -0.024 0.000 0.766 35 E HN 0.322 nan 8.360 nan 0.000 0.468 36 K N 2.911 123.314 120.400 0.005 0.000 2.368 36 K HA 0.102 4.422 4.320 0.000 0.000 0.282 36 K C -2.168 174.411 176.600 -0.033 0.000 1.035 36 K CA -1.934 54.343 56.287 -0.018 0.000 0.973 36 K CB 0.492 32.980 32.500 -0.020 0.000 0.957 36 K HN -0.063 nan 8.250 nan 0.000 0.474 37 P HA 0.067 nan 4.420 nan 0.000 0.276 37 P C -1.201 175.955 177.300 -0.239 0.000 1.244 37 P CA -0.404 62.614 63.100 -0.137 0.000 0.801 37 P CB 1.238 32.871 31.700 -0.113 0.000 1.006 38 Q N -0.130 119.360 119.800 -0.517 0.000 2.605 38 Q HA 0.331 4.671 4.340 0.000 0.000 0.296 38 Q C -1.249 174.312 176.000 -0.732 0.000 1.056 38 Q CA -0.705 54.770 55.803 -0.547 0.000 0.778 38 Q CB 2.467 30.940 28.738 -0.442 0.000 1.497 38 Q HN 0.493 nan 8.270 nan 0.000 0.443 39 E N -0.549 119.440 120.200 -0.353 0.000 2.199 39 E HA 0.675 5.025 4.350 0.000 0.000 0.269 39 E C -1.162 175.477 176.600 0.066 0.000 0.899 39 E CA -0.506 55.805 56.400 -0.148 0.000 0.772 39 E CB 1.630 31.288 29.700 -0.070 0.000 1.155 39 E HN 0.745 nan 8.360 nan 0.000 0.408 40 G N 1.455 110.413 108.800 0.264 0.000 2.749 40 G HA2 0.438 4.398 3.960 0.000 0.000 0.300 40 G HA3 0.438 4.398 3.960 0.000 0.000 0.300 40 G C -1.238 173.755 174.900 0.154 0.000 1.352 40 G CA -0.492 44.767 45.100 0.265 0.000 0.789 40 G HN 0.408 nan 8.290 nan 0.000 0.509 41 T N 0.428 115.034 114.554 0.088 0.000 2.824 41 T HA 0.495 4.845 4.350 0.000 0.000 0.282 41 T C -0.156 174.566 174.700 0.037 0.000 0.993 41 T CA -0.306 61.826 62.100 0.054 0.000 0.967 41 T CB 1.770 70.659 68.868 0.035 0.000 0.960 41 T HN 0.451 nan 8.240 nan 0.000 0.441 42 V N 4.357 124.288 119.914 0.028 0.000 2.446 42 V HA 0.067 4.187 4.120 0.000 0.000 0.276 42 V C 1.182 177.288 176.094 0.019 0.000 1.030 42 V CA 0.103 62.409 62.300 0.010 0.000 1.033 42 V CB 0.547 32.372 31.823 0.004 0.000 0.993 42 V HN 0.858 nan 8.190 nan 0.000 0.477 43 V N 3.802 123.733 119.914 0.029 0.000 2.672 43 V HA 0.392 4.512 4.120 0.000 0.000 0.242 43 V C 0.885 176.976 176.094 -0.006 0.000 1.059 43 V CA 1.286 63.608 62.300 0.036 0.000 1.081 43 V CB 0.194 32.077 31.823 0.101 0.000 0.752 43 V HN 0.913 nan 8.190 nan 0.000 0.472 44 A N 0.128 122.935 122.820 -0.022 0.000 2.549 44 A HA 0.762 5.082 4.320 0.000 0.000 0.297 44 A C -1.092 176.468 177.584 -0.041 0.000 1.061 44 A CA -0.242 51.770 52.037 -0.042 0.000 0.690 44 A CB 2.149 21.110 19.000 -0.066 0.000 1.287 44 A HN 0.609 nan 8.150 nan 0.000 0.402 45 V N -0.514 119.374 119.914 -0.043 0.000 2.823 45 V HA 0.969 5.089 4.120 0.000 0.000 0.312 45 V C 0.435 176.500 176.094 -0.049 0.000 1.072 45 V CA -0.066 62.208 62.300 -0.043 0.000 0.937 45 V CB 1.281 33.081 31.823 -0.039 0.000 1.013 45 V HN 1.643 nan 8.190 nan 0.000 0.430 46 G N 2.054 110.824 108.800 -0.050 0.000 2.599 46 G HA2 0.527 4.488 3.960 0.000 0.000 0.264 46 G HA3 0.527 4.488 3.960 0.000 0.000 0.264 46 G C -1.073 173.785 174.900 -0.069 0.000 1.200 46 G CA -0.765 44.303 45.100 -0.053 0.000 0.896 46 G HN 0.720 nan 8.290 nan 0.000 0.536 47 P HA 0.084 nan 4.420 nan 0.000 0.221 47 P C 0.862 178.063 177.300 -0.165 0.000 1.150 47 P CA 1.475 64.501 63.100 -0.124 0.000 0.800 47 P CB 0.168 31.786 31.700 -0.136 0.000 0.787 48 G N -0.293 108.420 108.800 -0.146 0.000 2.539 48 G HA2 -0.097 3.864 3.960 0.000 0.000 0.686 48 G HA3 -0.097 3.864 3.960 0.000 0.000 0.686 48 G C -1.229 173.559 174.900 -0.186 0.000 1.258 48 G CA -0.813 44.198 45.100 -0.149 0.000 0.846 48 G HN 0.416 nan 8.290 nan 0.000 0.647 49 R N -0.437 119.993 120.500 -0.116 0.000 2.490 49 R HA 0.494 4.834 4.340 0.000 0.000 0.278 49 R C 0.135 176.382 176.300 -0.087 0.000 1.069 49 R CA -0.576 55.490 56.100 -0.057 0.000 1.080 49 R CB 0.468 30.777 30.300 0.014 0.000 1.030 49 R HN 0.544 nan 8.270 nan 0.000 0.491 50 W N 2.973 124.271 121.300 -0.003 0.000 2.126 50 W HA 0.021 4.681 4.660 0.000 0.000 0.346 50 W C 0.595 177.113 176.519 -0.002 0.000 1.279 50 W CA -0.070 57.273 57.345 -0.003 0.000 1.259 50 W CB 0.386 29.844 29.460 -0.003 0.000 1.133 50 W HN 0.596 nan 8.180 nan 0.000 0.592 51 D N 0.476 121.055 120.400 0.299 0.000 2.423 51 D HA 0.047 4.687 4.640 0.000 0.000 0.255 51 D C 0.514 176.904 176.300 0.150 0.000 1.174 51 D CA -0.290 53.810 54.000 0.167 0.000 1.008 51 D CB 0.787 41.661 40.800 0.124 0.000 1.101 51 D HN 0.525 nan 8.370 nan 0.000 0.516 52 E N 0.014 120.268 120.200 0.090 0.000 2.038 52 E HA -0.184 4.166 4.350 0.000 0.000 0.195 52 E C 1.445 178.075 176.600 0.050 0.000 1.000 52 E CA 1.523 57.960 56.400 0.060 0.000 0.803 52 E CB -0.017 29.708 29.700 0.041 0.000 0.750 52 E HN 0.507 nan 8.360 nan 0.000 0.448 53 D N -0.485 119.948 120.400 0.055 0.000 2.092 53 D HA -0.122 4.518 4.640 0.000 0.000 0.193 53 D C 1.335 177.658 176.300 0.039 0.000 0.994 53 D CA 1.500 55.525 54.000 0.041 0.000 0.828 53 D CB -0.161 40.667 40.800 0.046 0.000 0.963 53 D HN 0.377 nan 8.370 nan 0.000 0.450 54 G N 0.504 109.363 108.800 0.099 0.000 2.327 54 G HA2 -0.150 3.810 3.960 0.000 0.000 0.159 54 G HA3 -0.150 3.810 3.960 0.000 0.000 0.159 54 G C 0.298 175.299 174.900 0.168 0.000 1.056 54 G CA -0.206 44.949 45.100 0.091 0.000 0.751 54 G HN 0.154 nan 8.290 nan 0.000 0.488 55 E N -0.509 119.838 120.200 0.246 0.000 2.641 55 E HA 0.199 4.549 4.350 0.000 0.000 0.224 55 E C 0.752 177.490 176.600 0.230 0.000 0.951 55 E CA 0.466 56.994 56.400 0.213 0.000 1.102 55 E CB 0.992 30.758 29.700 0.110 0.000 1.091 55 E HN 0.643 nan 8.360 nan 0.000 0.507 56 K N 0.273 120.824 120.400 0.253 0.000 2.587 56 K HA 0.365 4.685 4.320 0.000 0.000 0.276 56 K C -0.923 175.581 176.600 -0.159 0.000 0.956 56 K CA -0.773 55.532 56.287 0.030 0.000 0.857 56 K CB 2.103 34.608 32.500 0.008 0.000 1.431 56 K HN -0.256 nan 8.250 nan 0.000 0.420 57 R N 2.269 122.532 120.500 -0.396 0.000 2.294 57 R HA 0.368 4.708 4.340 0.000 0.000 0.319 57 R C -0.187 175.975 176.300 -0.231 0.000 0.984 57 R CA -0.684 55.122 56.100 -0.489 0.000 0.861 57 R CB 0.155 30.070 30.300 -0.641 0.000 1.104 57 R HN 0.572 nan 8.270 nan 0.000 0.451 58 I N 2.328 122.808 120.570 -0.150 0.000 2.483 58 I HA 0.207 4.378 4.170 0.000 0.000 0.291 58 I C -1.843 174.218 176.117 -0.094 0.000 1.112 58 I CA -1.985 59.263 61.300 -0.087 0.000 1.350 58 I CB -0.174 37.798 38.000 -0.047 0.000 1.419 58 I HN 0.105 nan 8.210 nan 0.000 0.523 59 P HA 0.096 nan 4.420 nan 0.000 0.266 59 P C -0.220 177.047 177.300 -0.055 0.000 1.193 59 P CA 0.055 63.110 63.100 -0.076 0.000 0.770 59 P CB 0.570 32.233 31.700 -0.060 0.000 0.836 60 L N 2.069 123.261 121.223 -0.052 0.000 2.468 60 L HA 0.223 4.564 4.340 0.000 0.000 0.254 60 L C 1.101 177.955 176.870 -0.025 0.000 1.171 60 L CA -0.083 54.735 54.840 -0.036 0.000 0.809 60 L CB 0.309 42.346 42.059 -0.036 0.000 1.155 60 L HN 0.311 nan 8.230 nan 0.000 0.473 61 D N 0.623 121.014 120.400 -0.015 0.000 2.427 61 D HA 0.179 4.819 4.640 0.000 0.000 0.224 61 D C -0.407 175.891 176.300 -0.004 0.000 1.157 61 D CA 0.352 54.347 54.000 -0.009 0.000 0.828 61 D CB 0.566 41.364 40.800 -0.003 0.000 0.974 61 D HN 0.235 nan 8.370 nan 0.000 0.498 62 V N -2.887 117.022 119.914 -0.008 0.000 3.078 62 V HA 0.973 5.093 4.120 0.000 0.000 0.311 62 V C -0.758 175.330 176.094 -0.010 0.000 1.138 62 V CA -1.143 61.155 62.300 -0.003 0.000 1.007 62 V CB 2.031 33.855 31.823 0.003 0.000 1.045 62 V HN -0.024 nan 8.190 nan 0.000 0.432 63 A N 1.359 124.176 122.820 -0.006 0.000 2.532 63 A HA 0.777 5.097 4.320 0.000 0.000 0.290 63 A C -0.458 177.123 177.584 -0.005 0.000 1.143 63 A CA -0.881 51.151 52.037 -0.010 0.000 0.728 63 A CB 1.280 20.274 19.000 -0.010 0.000 1.317 63 A HN 0.953 nan 8.150 nan 0.000 0.414 64 E N -0.305 119.891 120.200 -0.008 0.000 2.452 64 E HA 0.332 4.682 4.350 0.000 0.000 0.261 64 E C 1.123 177.725 176.600 0.004 0.000 0.987 64 E CA 1.384 57.783 56.400 -0.002 0.000 0.926 64 E CB 0.357 30.054 29.700 -0.006 0.000 0.934 64 E HN 1.510 nan 8.360 nan 0.000 0.452 65 G N 3.408 112.214 108.800 0.010 0.000 2.284 65 G HA2 -0.225 3.735 3.960 0.000 0.000 0.230 65 G HA3 -0.225 3.735 3.960 0.000 0.000 0.230 65 G C -0.059 174.851 174.900 0.016 0.000 1.021 65 G CA -0.100 45.007 45.100 0.013 0.000 0.619 65 G HN 0.590 nan 8.290 nan 0.000 0.510 66 D N 2.095 122.504 120.400 0.016 0.000 2.458 66 D HA 0.424 5.064 4.640 0.000 0.000 0.243 66 D C 0.529 176.849 176.300 0.033 0.000 1.146 66 D CA 0.831 54.843 54.000 0.021 0.000 0.877 66 D CB 0.976 41.787 40.800 0.019 0.000 1.176 66 D HN 0.165 nan 8.370 nan 0.000 0.461 67 T N 1.636 116.211 114.554 0.035 0.000 2.806 67 T HA 0.458 4.808 4.350 0.000 0.000 0.290 67 T C 0.322 175.058 174.700 0.061 0.000 0.966 67 T CA -0.642 61.487 62.100 0.048 0.000 1.060 67 T CB 0.992 69.880 68.868 0.034 0.000 0.927 67 T HN 0.222 nan 8.240 nan 0.000 0.485 68 V N 1.116 121.092 119.914 0.104 0.000 3.102 68 V HA 0.730 4.850 4.120 0.000 0.000 0.312 68 V C -0.791 175.386 176.094 0.138 0.000 1.135 68 V CA -1.301 61.075 62.300 0.127 0.000 1.022 68 V CB 1.856 33.776 31.823 0.162 0.000 1.056 68 V HN 0.798 nan 8.190 nan 0.000 0.436 69 I N 2.952 123.573 120.570 0.086 0.000 2.378 69 I HA 0.689 4.860 4.170 0.000 0.000 0.291 69 I C -0.825 175.318 176.117 0.044 0.000 0.992 69 I CA -0.520 60.759 61.300 -0.035 0.000 1.154 69 I CB 1.591 39.566 38.000 -0.043 0.000 1.315 69 I HN 0.938 nan 8.210 nan 0.000 0.448 70 Y N 3.093 123.402 120.300 0.015 0.000 2.655 70 Y HA 0.646 5.197 4.550 0.000 0.000 0.336 70 Y C -0.633 175.285 175.900 0.030 0.000 1.154 70 Y CA -1.471 56.642 58.100 0.023 0.000 1.055 70 Y CB 1.202 39.676 38.460 0.023 0.000 1.295 70 Y HN 0.373 nan 8.280 nan 0.000 0.465 71 S N 0.840 116.695 115.700 0.258 0.000 2.480 71 S HA 0.345 4.815 4.470 0.000 0.000 0.286 71 S C 0.266 175.050 174.600 0.306 0.000 1.180 71 S CA -0.738 57.579 58.200 0.194 0.000 1.075 71 S CB 0.921 64.216 63.200 0.158 0.000 0.996 71 S HN 0.796 nan 8.310 nan 0.000 0.487 72 K N 2.806 123.364 120.400 0.263 0.000 2.288 72 K HA -0.033 4.287 4.320 0.000 0.000 0.201 72 K C -0.017 176.703 176.600 0.199 0.000 1.048 72 K CA 0.359 56.796 56.287 0.250 0.000 0.956 72 K CB -0.119 32.500 32.500 0.198 0.000 0.746 72 K HN 0.717 nan 8.250 nan 0.000 0.461 73 Y N 1.468 121.814 120.300 0.076 0.000 2.717 73 Y HA -0.008 4.542 4.550 0.000 0.000 0.330 73 Y C 1.345 177.273 175.900 0.046 0.000 1.217 73 Y CA 1.239 59.369 58.100 0.051 0.000 1.506 73 Y CB 0.316 38.800 38.460 0.040 0.000 1.268 73 Y HN 0.445 nan 8.280 nan 0.000 0.561 74 G N 3.038 111.569 108.800 -0.448 0.000 2.205 74 G HA2 -0.258 3.702 3.960 0.000 0.000 0.261 74 G HA3 -0.258 3.702 3.960 0.000 0.000 0.261 74 G C 0.584 175.406 174.900 -0.131 0.000 0.980 74 G CA 0.161 45.070 45.100 -0.319 0.000 0.632 74 G HN 1.244 nan 8.290 nan 0.000 0.533 75 G N -0.764 108.000 108.800 -0.062 0.000 2.572 75 G HA2 0.555 4.515 3.960 0.000 0.000 0.261 75 G HA3 0.555 4.515 3.960 0.000 0.000 0.261 75 G C -0.207 174.675 174.900 -0.029 0.000 1.197 75 G CA 0.715 45.798 45.100 -0.028 0.000 0.870 75 G HN 0.686 nan 8.290 nan 0.000 0.548 76 T N 1.275 115.817 114.554 -0.020 0.000 2.833 76 T HA 0.300 4.650 4.350 0.000 0.000 0.297 76 T C -0.151 174.558 174.700 0.015 0.000 1.015 76 T CA -0.387 61.709 62.100 -0.008 0.000 0.963 76 T CB 1.495 70.355 68.868 -0.014 0.000 0.955 76 T HN 0.555 nan 8.240 nan 0.000 0.449 77 E N 2.679 122.897 120.200 0.029 0.000 2.384 77 E HA 0.207 4.557 4.350 0.000 0.000 0.266 77 E C -0.410 176.231 176.600 0.068 0.000 1.012 77 E CA -0.038 56.395 56.400 0.053 0.000 0.901 77 E CB 0.468 30.199 29.700 0.051 0.000 0.967 77 E HN 0.344 nan 8.360 nan 0.000 0.435 78 I N 3.892 124.531 120.570 0.114 0.000 2.529 78 I HA 0.159 4.329 4.170 0.000 0.000 0.284 78 I C -0.608 175.651 176.117 0.238 0.000 1.088 78 I CA -0.510 60.870 61.300 0.134 0.000 1.062 78 I CB 1.506 39.562 38.000 0.093 0.000 1.218 78 I HN 0.363 nan 8.210 nan 0.000 0.442 79 K N 6.339 126.851 120.400 0.186 0.000 2.253 79 K HA 0.385 4.705 4.320 0.000 0.000 0.277 79 K C -1.202 175.543 176.600 0.242 0.000 1.053 79 K CA -0.501 55.916 56.287 0.215 0.000 0.892 79 K CB 1.623 34.187 32.500 0.108 0.000 1.102 79 K HN 0.429 nan 8.250 nan 0.000 0.469 80 Y N 3.469 123.906 120.300 0.227 0.000 2.326 80 Y HA 0.130 4.681 4.550 0.000 0.000 0.329 80 Y C 0.082 176.084 175.900 0.170 0.000 0.973 80 Y CA -0.515 57.667 58.100 0.137 0.000 1.162 80 Y CB 0.919 39.388 38.460 0.016 0.000 1.147 80 Y HN 0.743 nan 8.280 nan 0.000 0.456 81 N N 4.345 122.961 118.700 -0.140 0.000 2.754 81 N HA -0.224 4.516 4.740 0.000 0.000 0.248 81 N C 0.810 176.343 175.510 0.039 0.000 1.093 81 N CA 1.448 54.472 53.050 -0.045 0.000 0.699 81 N CB -1.022 37.523 38.487 0.097 0.000 1.016 81 N HN 1.330 nan 8.380 nan 0.000 0.552 82 G N -0.585 108.232 108.800 0.029 0.000 2.363 82 G HA2 -0.330 3.630 3.960 0.000 0.000 0.238 82 G HA3 -0.330 3.630 3.960 0.000 0.000 0.238 82 G C -0.003 174.923 174.900 0.044 0.000 1.062 82 G CA 0.648 45.766 45.100 0.029 0.000 0.629 82 G HN 0.543 nan 8.290 nan 0.000 0.514 83 E N 1.637 121.883 120.200 0.076 0.000 2.398 83 E HA 0.411 4.762 4.350 0.000 0.000 0.263 83 E C 0.009 176.598 176.600 -0.019 0.000 1.046 83 E CA 0.114 56.509 56.400 -0.008 0.000 0.908 83 E CB 0.425 30.092 29.700 -0.055 0.000 0.963 83 E HN 0.559 nan 8.360 nan 0.000 0.431 84 E N 2.405 122.518 120.200 -0.146 0.000 2.134 84 E HA 0.243 4.593 4.350 0.000 0.000 0.278 84 E C -1.083 175.383 176.600 -0.224 0.000 0.959 84 E CA -0.297 56.058 56.400 -0.074 0.000 0.783 84 E CB 0.896 30.581 29.700 -0.024 0.000 1.095 84 E HN 0.351 nan 8.360 nan 0.000 0.399 85 Y N 1.241 121.560 120.300 0.032 0.000 2.587 85 Y HA 0.573 5.123 4.550 0.000 0.000 0.337 85 Y C -0.366 175.525 175.900 -0.016 0.000 1.065 85 Y CA -1.141 56.961 58.100 0.003 0.000 1.126 85 Y CB 1.427 39.886 38.460 -0.002 0.000 1.279 85 Y HN 0.382 nan 8.280 nan 0.000 0.489 86 L N 1.930 123.224 121.223 0.117 0.000 2.431 86 L HA 0.626 4.966 4.340 0.000 0.000 0.266 86 L C -1.629 175.220 176.870 -0.035 0.000 0.978 86 L CA -0.424 54.422 54.840 0.010 0.000 0.822 86 L CB 1.678 43.694 42.059 -0.072 0.000 1.310 86 L HN 0.518 nan 8.230 nan 0.000 0.409 87 I N 6.159 126.709 120.570 -0.033 0.000 2.330 87 I HA 0.503 4.673 4.170 0.000 0.000 0.289 87 I C -0.593 175.487 176.117 -0.061 0.000 1.001 87 I CA -0.551 60.720 61.300 -0.049 0.000 1.193 87 I CB 1.160 39.139 38.000 -0.034 0.000 1.345 87 I HN 0.532 nan 8.210 nan 0.000 0.461 88 L N 2.930 124.106 121.223 -0.079 0.000 2.409 88 L HA 0.705 5.046 4.340 0.000 0.000 0.255 88 L C -0.201 176.642 176.870 -0.044 0.000 1.027 88 L CA -0.769 54.034 54.840 -0.062 0.000 0.834 88 L CB 1.921 43.932 42.059 -0.080 0.000 1.426 88 L HN 0.429 nan 8.230 nan 0.000 0.411 89 S N 0.347 116.035 115.700 -0.020 0.000 2.565 89 S HA 0.481 4.951 4.470 0.000 0.000 0.276 89 S C 1.238 175.836 174.600 -0.003 0.000 1.326 89 S CA 0.111 58.305 58.200 -0.009 0.000 1.045 89 S CB 1.410 64.613 63.200 0.004 0.000 0.918 89 S HN 0.994 nan 8.310 nan 0.000 0.505 90 A N 4.633 127.450 122.820 -0.005 0.000 2.125 90 A HA -0.076 4.244 4.320 0.000 0.000 0.219 90 A C 2.161 179.756 177.584 0.018 0.000 1.156 90 A CA 1.423 53.460 52.037 0.000 0.000 0.671 90 A CB -0.590 18.406 19.000 -0.008 0.000 0.794 90 A HN 0.940 nan 8.150 nan 0.000 0.459 91 R N -0.346 120.167 120.500 0.022 0.000 2.189 91 R HA -0.119 4.221 4.340 0.000 0.000 0.223 91 R C 0.503 176.833 176.300 0.050 0.000 1.092 91 R CA 1.435 57.554 56.100 0.033 0.000 0.989 91 R CB -0.215 30.104 30.300 0.032 0.000 0.876 91 R HN 0.355 nan 8.270 nan 0.000 0.457 92 D N 0.324 120.760 120.400 0.059 0.000 2.347 92 D HA 0.000 4.640 4.640 0.000 0.000 0.213 92 D C 0.099 176.471 176.300 0.121 0.000 0.985 92 D CA 0.376 54.432 54.000 0.094 0.000 0.879 92 D CB 0.318 41.181 40.800 0.105 0.000 0.919 92 D HN -0.010 nan 8.370 nan 0.000 0.526 93 V N 2.151 122.123 119.914 0.096 0.000 2.508 93 V HA 0.048 4.168 4.120 0.000 0.000 0.281 93 V C 1.680 177.825 176.094 0.085 0.000 1.041 93 V CA -0.026 62.344 62.300 0.117 0.000 1.016 93 V CB 1.364 33.234 31.823 0.078 0.000 0.984 93 V HN -0.021 nan 8.190 nan 0.000 0.478 94 L N 3.709 124.984 121.223 0.085 0.000 2.189 94 L HA 0.489 4.830 4.340 0.000 0.000 0.199 94 L C 0.991 177.883 176.870 0.037 0.000 1.074 94 L CA 1.193 56.062 54.840 0.050 0.000 0.783 94 L CB -0.115 41.964 42.059 0.034 0.000 0.955 94 L HN 0.764 nan 8.230 nan 0.000 0.460 95 A N -0.872 121.972 122.820 0.039 0.000 2.609 95 A HA 0.655 4.975 4.320 0.000 0.000 0.291 95 A C -1.388 176.217 177.584 0.035 0.000 1.096 95 A CA -0.415 51.639 52.037 0.028 0.000 0.684 95 A CB 1.544 20.553 19.000 0.015 0.000 1.282 95 A HN -0.186 nan 8.150 nan 0.000 0.412 96 V N 1.070 121.001 119.914 0.027 0.000 2.394 96 V HA 0.465 4.586 4.120 0.000 0.000 0.282 96 V C -0.253 175.853 176.094 0.020 0.000 1.031 96 V CA -0.535 61.782 62.300 0.029 0.000 0.881 96 V CB 1.401 33.237 31.823 0.022 0.000 0.982 96 V HN 0.632 nan 8.190 nan 0.000 0.451 97 V N 4.755 124.682 119.914 0.021 0.000 2.383 97 V HA 0.528 4.648 4.120 0.000 0.000 0.275 97 V C 0.320 176.421 176.094 0.012 0.000 1.036 97 V CA -0.203 62.104 62.300 0.013 0.000 0.889 97 V CB 1.477 33.306 31.823 0.010 0.000 0.985 97 V HN 1.018 nan 8.190 nan 0.000 0.459 98 S N 4.317 120.022 115.700 0.008 0.000 2.500 98 S HA 0.610 5.080 4.470 0.000 0.000 0.301 98 S C -0.413 174.190 174.600 0.004 0.000 1.092 98 S CA -0.908 57.296 58.200 0.007 0.000 1.030 98 S CB 1.892 65.096 63.200 0.006 0.000 1.031 98 S HN 0.764 nan 8.310 nan 0.000 0.483 99 K N 0.000 120.403 120.400 0.004 0.000 2.780 99 K HA 0.000 4.320 4.320 0.000 0.000 0.191 99 K CA 0.000 56.289 56.287 0.003 0.000 0.838 99 K CB 0.000 32.502 32.500 0.003 0.000 1.064 99 K HN 0.000 nan 8.250 nan 0.000 0.543