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 2wdj_1_2 DATA FIRST_RESID 2 DATA SEQUENCE KLSEVRKQLE EARKLSPVEL EKLVREKKRE LMELRFQASI GQLSQNHKIR DATA SEQUENCE DLKRQIARLL TVLNEKRRQN A 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 2 K HA 0.000 nan 4.320 nan 0.000 0.000 2 K C 0.000 176.612 176.600 0.019 0.000 0.000 2 K CA 0.000 56.304 56.287 0.029 0.000 0.000 2 K CB 0.000 32.525 32.500 0.042 0.000 0.000 3 L N 1.542 122.776 121.223 0.017 0.000 2.137 3 L HA -0.136 4.204 4.340 0.000 0.000 0.213 3 L C 1.847 178.723 176.870 0.010 0.000 1.085 3 L CA 2.402 57.250 54.840 0.013 0.000 0.760 3 L CB -0.343 41.722 42.059 0.011 0.000 0.893 3 L HN 0.508 nan 8.230 nan 0.000 0.434 4 S N -0.717 114.989 115.700 0.010 0.000 2.428 4 S HA -0.150 4.320 4.470 0.000 0.000 0.230 4 S C 1.636 176.240 174.600 0.007 0.000 1.014 4 S CA 1.223 59.428 58.200 0.008 0.000 0.957 4 S CB -0.133 63.072 63.200 0.008 0.000 0.784 4 S HN 0.635 nan 8.310 nan 0.000 0.499 5 E N 0.446 120.651 120.200 0.009 0.000 2.033 5 E HA -0.041 4.309 4.350 0.000 0.000 0.189 5 E C 2.120 178.723 176.600 0.006 0.000 0.979 5 E CA 1.161 57.566 56.400 0.008 0.000 0.802 5 E CB -0.403 29.303 29.700 0.009 0.000 0.763 5 E HN 0.290 nan 8.360 nan 0.000 0.449 6 V N 2.266 122.184 119.914 0.007 0.000 2.363 6 V HA -0.351 3.770 4.120 0.000 0.000 0.254 6 V C 2.275 178.371 176.094 0.004 0.000 1.074 6 V CA 2.226 64.529 62.300 0.005 0.000 1.069 6 V CB -0.722 31.104 31.823 0.006 0.000 0.659 6 V HN 0.267 nan 8.190 nan 0.000 0.455 7 R N 0.126 120.629 120.500 0.004 0.000 2.081 7 R HA -0.149 4.191 4.340 0.000 0.000 0.235 7 R C 2.310 178.611 176.300 0.002 0.000 1.131 7 R CA 1.381 57.483 56.100 0.003 0.000 0.960 7 R CB -0.416 29.886 30.300 0.004 0.000 0.856 7 R HN 0.481 nan 8.270 nan 0.000 0.436 8 K N 0.758 121.160 120.400 0.003 0.000 2.217 8 K HA -0.117 4.203 4.320 0.000 0.000 0.202 8 K C 2.117 178.717 176.600 0.001 0.000 1.051 8 K CA 1.159 57.447 56.287 0.002 0.000 0.952 8 K CB 0.094 32.595 32.500 0.002 0.000 0.736 8 K HN 0.174 nan 8.250 nan 0.000 0.453 9 Q N 0.778 120.578 119.800 0.001 0.000 2.083 9 Q HA -0.018 4.322 4.340 0.000 0.000 0.198 9 Q C 2.047 178.047 176.000 -0.001 0.000 0.969 9 Q CA 0.909 56.712 55.803 -0.001 0.000 0.838 9 Q CB -0.026 28.711 28.738 -0.002 0.000 0.900 9 Q HN 0.196 nan 8.270 nan 0.000 0.436 10 L N 0.626 121.849 121.223 0.000 0.000 1.970 10 L HA -0.268 4.072 4.340 0.000 0.000 0.212 10 L C 2.291 179.161 176.870 -0.000 0.000 1.071 10 L CA 1.592 56.431 54.840 0.000 0.000 0.751 10 L CB -0.459 41.600 42.059 0.001 0.000 0.889 10 L HN 0.345 nan 8.230 nan 0.000 0.432 11 E N -0.356 119.844 120.200 0.000 0.000 2.038 11 E HA -0.284 4.066 4.350 0.000 0.000 0.195 11 E C 2.017 178.617 176.600 -0.000 0.000 1.000 11 E CA 1.208 57.608 56.400 0.000 0.000 0.803 11 E CB -0.162 29.538 29.700 0.000 0.000 0.750 11 E HN 0.390 nan 8.360 nan 0.000 0.448 12 E N 0.023 120.223 120.200 -0.001 0.000 2.463 12 E HA -0.155 4.195 4.350 0.000 0.000 0.201 12 E C 1.374 177.974 176.600 -0.002 0.000 1.045 12 E CA 0.659 57.058 56.400 -0.001 0.000 0.872 12 E CB 0.164 29.864 29.700 -0.001 0.000 0.797 12 E HN 0.209 nan 8.360 nan 0.000 0.538 13 A N 0.560 123.379 122.820 -0.001 0.000 1.970 13 A HA 0.101 4.421 4.320 0.000 0.000 0.204 13 A C 1.844 179.427 177.584 -0.001 0.000 1.325 13 A CA -0.178 51.858 52.037 -0.002 0.000 0.767 13 A CB 0.038 19.037 19.000 -0.002 0.000 0.949 13 A HN 0.041 nan 8.150 nan 0.000 0.481 14 R N 0.757 121.257 120.500 -0.001 0.000 2.417 14 R HA -0.112 4.228 4.340 0.000 0.000 0.220 14 R C -0.109 176.191 176.300 -0.001 0.000 1.128 14 R CA 1.408 57.507 56.100 -0.001 0.000 1.048 14 R CB -0.507 29.793 30.300 -0.000 0.000 0.835 14 R HN 0.754 nan 8.270 nan 0.000 0.483 15 K N -0.904 119.495 120.400 -0.001 0.000 3.309 15 K HA 0.240 4.560 4.320 0.000 0.000 0.187 15 K C 0.476 177.075 176.600 -0.002 0.000 1.085 15 K CA -0.197 56.090 56.287 -0.001 0.000 0.867 15 K CB 0.345 32.844 32.500 -0.001 0.000 0.846 15 K HN -0.036 nan 8.250 nan 0.000 0.522 16 L N 0.542 121.764 121.223 -0.002 0.000 2.840 16 L HA 0.158 4.498 4.340 0.000 0.000 0.249 16 L C -0.198 176.671 176.870 -0.002 0.000 1.119 16 L CA -0.012 54.827 54.840 -0.002 0.000 0.930 16 L CB 0.770 42.827 42.059 -0.003 0.000 1.295 16 L HN 0.658 nan 8.230 nan 0.000 0.534 17 S N -0.526 115.172 115.700 -0.002 0.000 2.968 17 S HA -0.068 4.402 4.470 0.000 0.000 0.857 17 S C -1.972 172.627 174.600 -0.002 0.000 0.949 17 S CA -0.282 57.917 58.200 -0.002 0.000 1.383 17 S CB -1.088 62.111 63.200 -0.002 0.000 0.988 17 S HN 0.075 nan 8.310 nan 0.000 0.236 18 P HA -0.189 nan 4.420 nan 0.000 0.216 18 P C 1.738 179.037 177.300 -0.002 0.000 1.167 18 P CA 2.054 65.152 63.100 -0.002 0.000 0.914 18 P CB -0.329 31.370 31.700 -0.002 0.000 0.793 19 V N 0.283 120.195 119.914 -0.002 0.000 2.363 19 V HA -0.266 3.855 4.120 0.000 0.000 0.254 19 V C 2.764 178.856 176.094 -0.003 0.000 1.074 19 V CA 2.457 64.755 62.300 -0.003 0.000 1.069 19 V CB -1.328 30.493 31.823 -0.003 0.000 0.659 19 V HN 0.151 nan 8.190 nan 0.000 0.455 20 E N 0.156 120.354 120.200 -0.003 0.000 2.008 20 E HA -0.120 4.230 4.350 0.000 0.000 0.191 20 E C 2.098 178.696 176.600 -0.004 0.000 0.986 20 E CA 1.207 57.604 56.400 -0.004 0.000 0.807 20 E CB -0.409 29.289 29.700 -0.003 0.000 0.766 20 E HN 0.491 nan 8.360 nan 0.000 0.450 21 L N 0.897 122.118 121.223 -0.004 0.000 2.123 21 L HA -0.304 4.036 4.340 0.000 0.000 0.217 21 L C 2.361 179.229 176.870 -0.004 0.000 1.081 21 L CA 1.899 56.736 54.840 -0.004 0.000 0.772 21 L CB -0.766 41.291 42.059 -0.003 0.000 0.890 21 L HN 0.302 nan 8.230 nan 0.000 0.437 22 E N 0.018 120.216 120.200 -0.004 0.000 2.160 22 E HA -0.231 4.119 4.350 0.000 0.000 0.195 22 E C 2.168 178.765 176.600 -0.006 0.000 0.991 22 E CA 1.038 57.435 56.400 -0.004 0.000 0.810 22 E CB -0.054 29.644 29.700 -0.004 0.000 0.742 22 E HN 0.506 nan 8.360 nan 0.000 0.466 23 K N 0.303 120.699 120.400 -0.006 0.000 2.103 23 K HA -0.087 4.233 4.320 0.000 0.000 0.204 23 K C 2.120 178.715 176.600 -0.008 0.000 1.052 23 K CA 0.480 56.763 56.287 -0.007 0.000 0.945 23 K CB -0.024 32.472 32.500 -0.007 0.000 0.722 23 K HN 0.033 nan 8.250 nan 0.000 0.443 24 L N 0.769 121.988 121.223 -0.008 0.000 2.179 24 L HA -0.068 4.272 4.340 0.000 0.000 0.208 24 L C 1.862 178.727 176.870 -0.009 0.000 1.096 24 L CA 1.211 56.046 54.840 -0.008 0.000 0.779 24 L CB -0.064 41.990 42.059 -0.007 0.000 0.922 24 L HN -0.149 nan 8.230 nan 0.000 0.443 25 V N -0.041 119.869 119.914 -0.007 0.000 2.358 25 V HA -0.250 3.870 4.120 0.000 0.000 0.246 25 V C 2.700 178.789 176.094 -0.009 0.000 1.047 25 V CA 1.880 64.176 62.300 -0.007 0.000 1.035 25 V CB -0.585 31.235 31.823 -0.005 0.000 0.658 25 V HN 0.444 nan 8.190 nan 0.000 0.452 26 R N -0.083 120.412 120.500 -0.009 0.000 2.083 26 R HA -0.197 4.143 4.340 0.000 0.000 0.237 26 R C 2.309 178.601 176.300 -0.015 0.000 1.137 26 R CA 1.895 57.988 56.100 -0.011 0.000 0.951 26 R CB -0.393 29.900 30.300 -0.011 0.000 0.851 26 R HN 0.609 nan 8.270 nan 0.000 0.434 27 E N 0.483 120.675 120.200 -0.015 0.000 2.085 27 E HA -0.165 4.185 4.350 0.000 0.000 0.194 27 E C 1.918 178.507 176.600 -0.018 0.000 0.994 27 E CA 0.918 57.308 56.400 -0.017 0.000 0.801 27 E CB 0.074 29.765 29.700 -0.015 0.000 0.743 27 E HN 0.118 nan 8.360 nan 0.000 0.453 28 K N 0.819 121.210 120.400 -0.015 0.000 2.283 28 K HA -0.063 4.257 4.320 0.000 0.000 0.202 28 K C 1.755 178.347 176.600 -0.015 0.000 1.048 28 K CA 0.761 57.039 56.287 -0.015 0.000 0.948 28 K CB 0.037 32.529 32.500 -0.013 0.000 0.742 28 K HN 0.086 nan 8.250 nan 0.000 0.458 29 K N 0.320 120.712 120.400 -0.013 0.000 2.262 29 K HA -0.034 4.287 4.320 0.000 0.000 0.200 29 K C 2.038 178.628 176.600 -0.017 0.000 1.049 29 K CA 0.361 56.642 56.287 -0.011 0.000 0.979 29 K CB 0.147 32.642 32.500 -0.007 0.000 0.773 29 K HN 0.077 nan 8.250 nan 0.000 0.474 30 R N 1.604 122.089 120.500 -0.025 0.000 2.189 30 R HA -0.081 4.259 4.340 0.000 0.000 0.218 30 R C 1.263 177.537 176.300 -0.043 0.000 1.074 30 R CA 1.392 57.467 56.100 -0.041 0.000 0.991 30 R CB 0.058 30.331 30.300 -0.044 0.000 0.883 30 R HN 0.143 nan 8.270 nan 0.000 0.457 31 E N 0.694 120.875 120.200 -0.030 0.000 2.076 31 E HA -0.102 4.248 4.350 0.000 0.000 0.190 31 E C 1.939 178.529 176.600 -0.017 0.000 0.979 31 E CA 0.874 57.258 56.400 -0.027 0.000 0.807 31 E CB -0.044 29.642 29.700 -0.024 0.000 0.761 31 E HN 0.291 nan 8.360 nan 0.000 0.454 32 L N 0.834 122.051 121.223 -0.010 0.000 2.191 32 L HA -0.127 4.213 4.340 0.000 0.000 0.212 32 L C 2.340 179.224 176.870 0.025 0.000 1.103 32 L CA 0.840 55.682 54.840 0.003 0.000 0.769 32 L CB -0.003 42.058 42.059 0.003 0.000 0.908 32 L HN 0.244 nan 8.230 nan 0.000 0.438 33 M N -1.100 118.510 119.600 0.016 0.000 2.236 33 M HA -0.190 4.290 4.480 0.000 0.000 0.266 33 M C 1.987 178.315 176.300 0.046 0.000 1.070 33 M CA 1.420 56.745 55.300 0.042 0.000 1.137 33 M CB 0.102 32.688 32.600 -0.023 0.000 1.378 33 M HN 0.154 nan 8.290 nan 0.000 0.426 34 E N 0.868 121.058 120.200 -0.016 0.000 2.031 34 E HA -0.170 4.180 4.350 0.000 0.000 0.193 34 E C 1.820 178.457 176.600 0.061 0.000 0.994 34 E CA 1.517 57.907 56.400 -0.016 0.000 0.800 34 E CB -0.564 29.116 29.700 -0.033 0.000 0.752 34 E HN 0.516 nan 8.360 nan 0.000 0.447 35 L N 0.172 121.421 121.223 0.043 0.000 2.129 35 L HA -0.249 4.091 4.340 0.000 0.000 0.212 35 L C 2.579 179.498 176.870 0.082 0.000 1.087 35 L CA 1.280 56.147 54.840 0.046 0.000 0.757 35 L CB -0.305 41.764 42.059 0.017 0.000 0.896 35 L HN 0.125 nan 8.230 nan 0.000 0.434 36 R N -0.899 119.677 120.500 0.128 0.000 2.057 36 R HA -0.108 4.232 4.340 0.000 0.000 0.229 36 R C 2.189 178.605 176.300 0.193 0.000 1.136 36 R CA 1.311 57.503 56.100 0.153 0.000 0.952 36 R CB -0.410 30.008 30.300 0.197 0.000 0.848 36 R HN 0.199 nan 8.270 nan 0.000 0.430 37 F N 1.653 121.601 119.950 -0.003 0.000 2.546 37 F HA -0.086 4.441 4.527 -0.000 0.000 0.298 37 F C 2.500 178.300 175.800 -0.000 0.000 1.120 37 F CA 0.916 58.915 58.000 -0.001 0.000 1.456 37 F CB -0.114 38.885 39.000 -0.002 0.000 1.088 37 F HN 0.036 nan 8.300 nan 0.000 0.572 38 Q N -0.370 119.537 119.800 0.178 0.000 2.013 38 Q HA 0.012 4.352 4.340 0.000 0.000 0.195 38 Q C 2.653 178.688 176.000 0.058 0.000 0.974 38 Q CA 1.218 57.080 55.803 0.098 0.000 0.826 38 Q CB -0.867 27.914 28.738 0.073 0.000 0.895 38 Q HN 0.339 nan 8.270 nan 0.000 0.448 39 A N 1.376 124.225 122.820 0.049 0.000 1.940 39 A HA -0.224 4.096 4.320 0.000 0.000 0.219 39 A C 2.350 179.937 177.584 0.004 0.000 1.176 39 A CA 2.067 54.120 52.037 0.026 0.000 0.631 39 A CB -0.794 18.221 19.000 0.025 0.000 0.814 39 A HN 0.404 nan 8.150 nan 0.000 0.446 40 S N 0.735 116.427 115.700 -0.012 0.000 2.369 40 S HA -0.187 4.283 4.470 0.000 0.000 0.225 40 S C 1.462 176.030 174.600 -0.054 0.000 1.043 40 S CA 1.538 59.697 58.200 -0.069 0.000 1.074 40 S CB -0.735 62.360 63.200 -0.175 0.000 0.962 40 S HN 0.892 nan 8.310 nan 0.000 0.433 41 I N -0.416 120.135 120.570 -0.030 0.000 3.425 41 I HA 0.419 4.589 4.170 0.000 0.000 0.298 41 I C 1.488 177.605 176.117 -0.000 0.000 1.278 41 I CA -0.087 61.204 61.300 -0.014 0.000 1.475 41 I CB -1.573 36.432 38.000 0.009 0.000 1.283 41 I HN 0.458 nan 8.210 nan 0.000 0.540 42 G N 3.247 112.043 108.800 -0.006 0.000 2.674 42 G HA2 -0.455 3.505 3.960 0.000 0.000 0.367 42 G HA3 -0.455 3.505 3.960 0.000 0.000 0.367 42 G C 0.610 175.517 174.900 0.011 0.000 1.087 42 G CA 0.983 46.083 45.100 0.001 0.000 0.898 42 G HN 0.764 nan 8.290 nan 0.000 0.652 43 Q N 0.700 120.506 119.800 0.010 0.000 2.628 43 Q HA 0.313 4.653 4.340 0.000 0.000 0.234 43 Q C 0.151 176.162 176.000 0.018 0.000 1.348 43 Q CA 0.245 56.056 55.803 0.013 0.000 0.865 43 Q CB -0.428 28.316 28.738 0.010 0.000 1.671 43 Q HN 0.509 nan 8.270 nan 0.000 0.552 44 L N 0.848 122.086 121.223 0.023 0.000 4.241 44 L HA 0.208 4.548 4.340 0.000 0.000 0.426 44 L C -1.097 175.794 176.870 0.035 0.000 1.173 44 L CA 0.307 55.165 54.840 0.030 0.000 1.461 44 L CB 0.305 42.385 42.059 0.035 0.000 1.481 44 L HN 0.382 nan 8.230 nan 0.000 0.591 45 S N -0.030 115.690 115.700 0.034 0.000 2.588 45 S HA 0.730 5.200 4.470 0.000 0.000 0.269 45 S C -1.734 172.895 174.600 0.047 0.000 1.157 45 S CA -0.236 57.988 58.200 0.039 0.000 0.824 45 S CB 1.741 64.964 63.200 0.038 0.000 1.126 45 S HN 0.134 nan 8.310 nan 0.000 0.464 46 Q N 2.988 122.827 119.800 0.065 0.000 2.397 46 Q HA 0.408 4.748 4.340 0.000 0.000 0.260 46 Q C 0.583 176.680 176.000 0.162 0.000 1.002 46 Q CA -0.614 55.252 55.803 0.104 0.000 0.716 46 Q CB 1.171 29.986 28.738 0.129 0.000 1.258 46 Q HN 0.762 nan 8.270 nan 0.000 0.477 47 N N 2.227 121.003 118.700 0.126 0.000 1.004 47 N HA -0.347 4.393 4.740 0.000 0.000 0.148 47 N C 1.382 176.985 175.510 0.155 0.000 0.247 47 N CA 2.480 55.606 53.050 0.127 0.000 0.974 47 N CB -0.983 37.568 38.487 0.105 0.000 1.558 47 N HN 0.867 nan 8.380 nan 0.000 0.838 48 H N 1.627 120.701 119.070 0.007 0.000 2.486 48 H HA -0.170 4.386 4.556 0.000 0.000 0.289 48 H C 1.404 176.736 175.328 0.008 0.000 1.129 48 H CA 2.134 58.186 56.048 0.007 0.000 1.166 48 H CB -0.419 29.346 29.762 0.005 0.000 1.346 48 H HN 0.265 nan 8.280 nan 0.000 0.509 49 K N 0.654 120.761 120.400 -0.488 0.000 2.063 49 K HA -0.062 4.258 4.320 0.000 0.000 0.208 49 K C 2.560 179.056 176.600 -0.174 0.000 1.048 49 K CA 1.057 57.095 56.287 -0.416 0.000 0.928 49 K CB -0.184 32.179 32.500 -0.228 0.000 0.713 49 K HN 0.370 nan 8.250 nan 0.000 0.442 50 I N 1.264 121.784 120.570 -0.083 0.000 2.094 50 I HA -0.268 3.902 4.170 0.000 0.000 0.234 50 I C 2.510 178.608 176.117 -0.031 0.000 1.063 50 I CA 1.303 62.581 61.300 -0.036 0.000 1.328 50 I CB -1.085 36.913 38.000 -0.004 0.000 1.058 50 I HN 0.264 nan 8.210 nan 0.000 0.400 51 R N 0.772 121.263 120.500 -0.015 0.000 2.249 51 R HA -0.197 4.143 4.340 0.000 0.000 0.230 51 R C 1.470 177.762 176.300 -0.013 0.000 1.121 51 R CA 1.698 57.796 56.100 -0.003 0.000 0.997 51 R CB -0.353 29.958 30.300 0.017 0.000 0.867 51 R HN 0.311 nan 8.270 nan 0.000 0.465 52 D N 0.839 121.212 120.400 -0.044 0.000 2.146 52 D HA -0.037 4.603 4.640 0.000 0.000 0.209 52 D C 1.928 178.202 176.300 -0.044 0.000 0.973 52 D CA 0.727 54.697 54.000 -0.050 0.000 0.860 52 D CB -0.144 40.590 40.800 -0.110 0.000 1.015 52 D HN 0.154 nan 8.370 nan 0.000 0.465 53 L N 0.798 121.987 121.223 -0.058 0.000 2.042 53 L HA -0.219 4.121 4.340 0.000 0.000 0.210 53 L C 2.325 179.182 176.870 -0.023 0.000 1.076 53 L CA 1.427 56.243 54.840 -0.039 0.000 0.749 53 L CB -0.189 41.846 42.059 -0.041 0.000 0.893 53 L HN 0.045 nan 8.230 nan 0.000 0.432 54 K N -0.041 120.348 120.400 -0.019 0.000 2.015 54 K HA -0.296 4.024 4.320 0.000 0.000 0.220 54 K C 2.105 178.700 176.600 -0.007 0.000 1.055 54 K CA 2.274 58.556 56.287 -0.009 0.000 0.951 54 K CB -0.144 32.354 32.500 -0.004 0.000 0.725 54 K HN 0.231 nan 8.250 nan 0.000 0.449 55 R N 0.262 120.758 120.500 -0.007 0.000 2.241 55 R HA -0.079 4.261 4.340 0.000 0.000 0.224 55 R C 2.476 178.773 176.300 -0.005 0.000 1.101 55 R CA 0.879 56.977 56.100 -0.004 0.000 0.995 55 R CB 0.001 30.301 30.300 -0.001 0.000 0.870 55 R HN 0.312 nan 8.270 nan 0.000 0.463 56 Q N 0.461 120.256 119.800 -0.009 0.000 1.967 56 Q HA -0.161 4.179 4.340 0.000 0.000 0.202 56 Q C 2.101 178.097 176.000 -0.007 0.000 0.985 56 Q CA 1.376 57.173 55.803 -0.010 0.000 0.839 56 Q CB -0.142 28.588 28.738 -0.015 0.000 0.906 56 Q HN 0.303 nan 8.270 nan 0.000 0.423 57 I N 0.800 121.365 120.570 -0.007 0.000 2.185 57 I HA -0.285 3.885 4.170 0.000 0.000 0.246 57 I C 2.372 178.487 176.117 -0.003 0.000 1.088 57 I CA 1.494 62.791 61.300 -0.005 0.000 1.347 57 I CB -1.762 36.235 38.000 -0.004 0.000 1.041 57 I HN 0.056 nan 8.210 nan 0.000 0.415 58 A N 1.158 123.977 122.820 -0.003 0.000 1.883 58 A HA -0.220 4.100 4.320 0.000 0.000 0.217 58 A C 2.554 180.137 177.584 -0.001 0.000 1.186 58 A CA 1.689 53.725 52.037 -0.001 0.000 0.624 58 A CB -0.592 18.408 19.000 -0.000 0.000 0.822 58 A HN 0.360 nan 8.150 nan 0.000 0.444 59 R N -0.837 119.662 120.500 -0.002 0.000 2.062 59 R HA 0.009 4.349 4.340 0.000 0.000 0.231 59 R C 2.200 178.499 176.300 -0.002 0.000 1.136 59 R CA 1.267 57.366 56.100 -0.001 0.000 0.948 59 R CB -0.628 29.671 30.300 -0.001 0.000 0.845 59 R HN 0.496 nan 8.270 nan 0.000 0.430 60 L N 0.892 122.114 121.223 -0.003 0.000 2.010 60 L HA -0.296 4.044 4.340 0.000 0.000 0.219 60 L C 2.445 179.314 176.870 -0.002 0.000 1.077 60 L CA 1.677 56.515 54.840 -0.003 0.000 0.773 60 L CB -0.447 41.609 42.059 -0.004 0.000 0.892 60 L HN 0.270 nan 8.230 nan 0.000 0.436 61 L N -1.509 119.712 121.223 -0.002 0.000 2.072 61 L HA -0.173 4.167 4.340 0.000 0.000 0.205 61 L C 2.487 179.356 176.870 -0.001 0.000 1.079 61 L CA 1.320 56.160 54.840 -0.001 0.000 0.752 61 L CB -0.730 41.328 42.059 -0.001 0.000 0.906 61 L HN 0.202 nan 8.230 nan 0.000 0.436 62 T N -0.659 113.895 114.554 -0.001 0.000 2.897 62 T HA -0.140 4.210 4.350 0.000 0.000 0.271 62 T C 1.880 176.580 174.700 -0.000 0.000 1.084 62 T CA 1.008 63.108 62.100 -0.000 0.000 1.123 62 T CB 0.001 68.869 68.868 0.000 0.000 0.865 62 T HN 0.054 nan 8.240 nan 0.000 0.496 63 V N 0.794 120.708 119.914 -0.001 0.000 2.426 63 V HA 0.098 4.218 4.120 0.000 0.000 0.242 63 V C 2.254 178.347 176.094 -0.001 0.000 1.036 63 V CA 0.889 63.188 62.300 -0.001 0.000 1.044 63 V CB -0.358 31.464 31.823 -0.001 0.000 0.688 63 V HN 0.408 nan 8.190 nan 0.000 0.462 64 L N 0.303 121.525 121.223 -0.001 0.000 2.129 64 L HA -0.247 4.093 4.340 0.000 0.000 0.212 64 L C 2.065 178.934 176.870 -0.001 0.000 1.087 64 L CA 2.056 56.895 54.840 -0.001 0.000 0.757 64 L CB -0.305 41.753 42.059 -0.002 0.000 0.896 64 L HN 0.400 nan 8.230 nan 0.000 0.434 65 N N -0.074 118.625 118.700 -0.001 0.000 2.250 65 N HA -0.184 4.556 4.740 0.000 0.000 0.181 65 N C 1.600 177.110 175.510 -0.000 0.000 1.017 65 N CA 1.292 54.341 53.050 -0.000 0.000 0.866 65 N CB -0.020 38.467 38.487 -0.000 0.000 0.985 65 N HN 0.567 nan 8.380 nan 0.000 0.429 66 E N 0.332 120.532 120.200 -0.000 0.000 2.409 66 E HA -0.126 4.224 4.350 0.000 0.000 0.198 66 E C 1.110 177.710 176.600 -0.000 0.000 1.024 66 E CA 0.796 57.196 56.400 -0.000 0.000 0.861 66 E CB 0.068 29.768 29.700 -0.000 0.000 0.788 66 E HN 0.226 nan 8.360 nan 0.000 0.521 67 K N 0.854 121.254 120.400 -0.000 0.000 2.099 67 K HA 0.071 4.391 4.320 0.000 0.000 0.203 67 K C 1.820 178.420 176.600 -0.001 0.000 1.047 67 K CA 0.248 56.535 56.287 -0.001 0.000 0.963 67 K CB -0.042 32.458 32.500 -0.001 0.000 0.759 67 K HN 0.076 nan 8.250 nan 0.000 0.451 68 R N 1.750 122.249 120.500 -0.001 0.000 2.455 68 R HA -0.093 4.247 4.340 0.000 0.000 0.211 68 R C 0.693 176.993 176.300 -0.000 0.000 1.143 68 R CA 0.542 56.641 56.100 -0.001 0.000 1.110 68 R CB -0.442 29.857 30.300 -0.001 0.000 0.819 68 R HN 0.241 nan 8.270 nan 0.000 0.485 69 R N 0.803 121.303 120.500 -0.000 0.000 2.633 69 R HA 0.076 4.416 4.340 0.000 0.000 0.348 69 R C 1.030 177.330 176.300 -0.000 0.000 1.100 69 R CA 0.005 56.105 56.100 -0.000 0.000 1.068 69 R CB 0.397 30.697 30.300 -0.000 0.000 1.351 69 R HN 0.339 nan 8.270 nan 0.000 0.575 70 Q N -2.149 117.651 119.800 -0.000 0.000 1.457 70 Q HA 0.084 4.424 4.340 0.000 0.000 0.152 70 Q C 0.018 176.018 176.000 -0.000 0.000 0.657 70 Q CA -0.304 55.499 55.803 -0.000 0.000 0.669 70 Q CB -0.152 28.585 28.738 -0.000 0.000 1.155 70 Q HN 0.064 nan 8.270 nan 0.000 0.353 71 N N 1.076 119.776 118.700 -0.001 0.000 2.270 71 N HA 0.411 5.151 4.740 0.000 0.000 0.198 71 N C 0.081 175.591 175.510 -0.001 0.000 1.117 71 N CA 0.972 54.022 53.050 -0.001 0.000 0.845 71 N CB 1.835 40.322 38.487 -0.001 0.000 0.980 71 N HN 0.436 nan 8.380 nan 0.000 0.486 72 A N 0.000 122.820 122.820 -0.001 0.000 0.000 72 A HA 0.000 4.320 4.320 0.000 0.000 0.000 72 A CA 0.000 52.037 52.037 -0.001 0.000 0.000 72 A CB 0.000 19.000 19.000 -0.001 0.000 0.000 72 A HN 0.000 nan 8.150 nan 0.000 0.000