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 1no4_1_D DATA FIRST_RESID 2 DATA SEQUENCE PLKPEEHEDI LNKLLDPELA QSERTEALQQ LRVNYGSFVS EYNDLTKSHE DATA SEQUENCE KLAAEKDDLI VSNSKLFRQI GLT 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 P HA 0.000 nan 4.420 nan 0.000 0.000 2 P C 0.000 177.307 177.300 0.011 0.000 0.000 2 P CA 0.000 63.044 63.100 -0.094 0.000 0.000 2 P CB 0.000 31.680 31.700 -0.033 0.000 0.000 3 L N 2.500 123.784 121.223 0.102 0.000 2.462 3 L HA 0.135 4.477 4.340 0.004 0.000 0.272 3 L C 0.284 177.231 176.870 0.129 0.000 1.166 3 L CA 0.073 54.990 54.840 0.128 0.000 0.880 3 L CB 0.344 42.520 42.059 0.195 0.000 1.142 3 L HN 0.116 nan 8.230 nan 0.000 0.473 4 K N 5.248 125.704 120.400 0.093 0.000 2.382 4 K HA 0.068 4.391 4.320 0.004 0.000 0.275 4 K C -1.561 175.106 176.600 0.111 0.000 1.009 4 K CA -1.337 54.999 56.287 0.082 0.000 0.970 4 K CB 0.370 32.903 32.500 0.055 0.000 0.934 4 K HN 0.318 nan 8.250 nan 0.000 0.479 5 P HA -0.283 nan 4.420 nan 0.000 0.217 5 P C 1.034 178.405 177.300 0.117 0.000 1.151 5 P CA 1.258 64.413 63.100 0.091 0.000 0.849 5 P CB 0.225 31.957 31.700 0.052 0.000 0.787 6 E N 0.373 120.624 120.200 0.085 0.000 2.047 6 E HA -0.215 4.137 4.350 0.004 0.000 0.191 6 E C 1.758 178.403 176.600 0.075 0.000 0.987 6 E CA 1.433 57.874 56.400 0.068 0.000 0.799 6 E CB -0.280 29.448 29.700 0.047 0.000 0.752 6 E HN 0.342 nan 8.360 nan 0.000 0.449 7 E N -0.350 119.900 120.200 0.084 0.000 2.077 7 E HA -0.203 4.149 4.350 0.004 0.000 0.193 7 E C 2.278 178.929 176.600 0.086 0.000 0.989 7 E CA 0.932 57.376 56.400 0.073 0.000 0.800 7 E CB -0.409 29.337 29.700 0.076 0.000 0.746 7 E HN 0.402 nan 8.360 nan 0.000 0.452 8 H N 1.021 120.114 119.070 0.039 0.000 2.321 8 H HA -0.142 4.416 4.556 0.003 0.000 0.300 8 H C 2.111 177.451 175.328 0.020 0.000 1.087 8 H CA 1.854 57.925 56.048 0.037 0.000 1.319 8 H CB 0.339 30.132 29.762 0.051 0.000 1.379 8 H HN 0.069 nan 8.280 nan 0.000 0.501 9 E N 0.846 121.122 120.200 0.127 0.000 2.085 9 E HA -0.143 4.209 4.350 0.004 0.000 0.194 9 E C 1.837 178.431 176.600 -0.010 0.000 0.994 9 E CA 1.656 58.092 56.400 0.060 0.000 0.801 9 E CB -0.309 29.435 29.700 0.073 0.000 0.743 9 E HN 0.474 nan 8.360 nan 0.000 0.453 10 D N 0.066 120.464 120.400 -0.004 0.000 2.116 10 D HA -0.190 4.453 4.640 0.004 0.000 0.193 10 D C 2.114 178.386 176.300 -0.047 0.000 0.998 10 D CA 1.511 55.501 54.000 -0.017 0.000 0.836 10 D CB -0.354 40.443 40.800 -0.005 0.000 0.951 10 D HN 0.335 nan 8.370 nan 0.000 0.449 11 I N 0.604 121.124 120.570 -0.082 0.000 2.226 11 I HA -0.240 3.933 4.170 0.004 0.000 0.245 11 I C 2.518 178.560 176.117 -0.125 0.000 1.100 11 I CA 0.657 61.891 61.300 -0.110 0.000 1.374 11 I CB -0.230 37.676 38.000 -0.157 0.000 1.057 11 I HN -0.007 nan 8.210 nan 0.000 0.413 12 L N 0.518 121.642 121.223 -0.164 0.000 2.042 12 L HA -0.268 4.074 4.340 0.004 0.000 0.210 12 L C 2.516 179.348 176.870 -0.064 0.000 1.076 12 L CA 1.612 56.380 54.840 -0.121 0.000 0.749 12 L CB -0.878 41.124 42.059 -0.095 0.000 0.893 12 L HN 0.467 nan 8.230 nan 0.000 0.432 13 N N 0.838 119.509 118.700 -0.047 0.000 2.084 13 N HA -0.263 4.479 4.740 0.004 0.000 0.190 13 N C 1.932 177.424 175.510 -0.030 0.000 1.030 13 N CA 1.629 54.662 53.050 -0.029 0.000 0.849 13 N CB 0.080 38.556 38.487 -0.019 0.000 1.012 13 N HN 0.256 nan 8.380 nan 0.000 0.423 14 K N 0.821 121.200 120.400 -0.035 0.000 2.032 14 K HA -0.060 4.262 4.320 0.004 0.000 0.209 14 K C 2.217 178.798 176.600 -0.032 0.000 1.048 14 K CA 1.026 57.295 56.287 -0.030 0.000 0.927 14 K CB -0.156 32.325 32.500 -0.032 0.000 0.712 14 K HN 0.190 nan 8.250 nan 0.000 0.441 15 L N 0.953 122.151 121.223 -0.042 0.000 2.353 15 L HA -0.137 4.205 4.340 0.004 0.000 0.220 15 L C 2.182 179.033 176.870 -0.032 0.000 1.133 15 L CA 0.031 54.847 54.840 -0.040 0.000 0.798 15 L CB -0.297 41.730 42.059 -0.053 0.000 0.922 15 L HN 0.277 nan 8.230 nan 0.000 0.445 16 L N 0.094 121.299 121.223 -0.029 0.000 2.093 16 L HA -0.081 4.261 4.340 0.004 0.000 0.208 16 L C 0.983 177.842 176.870 -0.018 0.000 1.085 16 L CA 1.283 56.109 54.840 -0.023 0.000 0.755 16 L CB -0.491 41.556 42.059 -0.020 0.000 0.904 16 L HN 0.148 nan 8.230 nan 0.000 0.435 17 D N -0.166 120.224 120.400 -0.018 0.000 2.389 17 D HA 0.014 4.657 4.640 0.004 0.000 0.263 17 D C -1.659 174.633 176.300 -0.014 0.000 1.255 17 D CA -1.537 52.454 54.000 -0.014 0.000 0.914 17 D CB 1.122 41.913 40.800 -0.013 0.000 1.116 17 D HN 0.138 nan 8.370 nan 0.000 0.502 18 P HA -0.085 nan 4.420 nan 0.000 0.222 18 P C 0.533 177.827 177.300 -0.010 0.000 1.147 18 P CA 0.740 63.833 63.100 -0.011 0.000 0.790 18 P CB 0.325 32.019 31.700 -0.010 0.000 0.780 19 E N -1.071 119.123 120.200 -0.010 0.000 2.479 19 E HA 0.068 4.421 4.350 0.004 0.000 0.193 19 E C 0.578 177.172 176.600 -0.009 0.000 1.049 19 E CA -0.355 56.040 56.400 -0.008 0.000 0.870 19 E CB -0.444 29.252 29.700 -0.007 0.000 0.944 19 E HN 0.196 nan 8.360 nan 0.000 0.492 20 L N 1.915 123.132 121.223 -0.011 0.000 2.578 20 L HA -0.017 4.325 4.340 0.004 0.000 0.279 20 L C 0.122 176.986 176.870 -0.010 0.000 1.227 20 L CA -0.041 54.792 54.840 -0.011 0.000 0.900 20 L CB 0.262 42.312 42.059 -0.014 0.000 1.144 20 L HN 0.010 nan 8.230 nan 0.000 0.496 21 A N 4.290 127.105 122.820 -0.009 0.000 2.565 21 A HA 0.039 4.362 4.320 0.004 0.000 0.237 21 A C 1.061 178.640 177.584 -0.008 0.000 1.053 21 A CA 0.253 52.285 52.037 -0.008 0.000 0.755 21 A CB 0.139 19.135 19.000 -0.006 0.000 0.980 21 A HN 0.913 nan 8.150 nan 0.000 0.506 22 Q N 2.451 122.247 119.800 -0.008 0.000 2.197 22 Q HA -0.193 4.149 4.340 0.004 0.000 0.207 22 Q C 2.184 178.180 176.000 -0.007 0.000 0.984 22 Q CA 2.812 58.611 55.803 -0.008 0.000 0.869 22 Q CB -0.415 28.319 28.738 -0.007 0.000 0.906 22 Q HN 1.024 nan 8.270 nan 0.000 0.426 23 S N -0.765 114.931 115.700 -0.006 0.000 2.383 23 S HA -0.158 4.315 4.470 0.004 0.000 0.227 23 S C 1.701 176.297 174.600 -0.006 0.000 1.026 23 S CA 1.240 59.437 58.200 -0.005 0.000 0.981 23 S CB -0.341 62.857 63.200 -0.004 0.000 0.818 23 S HN 0.526 nan 8.310 nan 0.000 0.472 24 E N 1.021 121.217 120.200 -0.008 0.000 2.158 24 E HA -0.028 4.324 4.350 0.004 0.000 0.191 24 E C 2.330 178.922 176.600 -0.013 0.000 0.982 24 E CA 0.599 56.993 56.400 -0.009 0.000 0.823 24 E CB -0.141 29.553 29.700 -0.010 0.000 0.766 24 E HN 0.605 nan 8.360 nan 0.000 0.468 25 R N 0.841 121.333 120.500 -0.014 0.000 2.066 25 R HA -0.112 4.230 4.340 0.004 0.000 0.232 25 R C 2.099 178.389 176.300 -0.017 0.000 1.131 25 R CA 1.829 57.918 56.100 -0.018 0.000 0.955 25 R CB -0.250 30.040 30.300 -0.017 0.000 0.851 25 R HN 0.014 nan 8.270 nan 0.000 0.432 26 T N 0.705 115.252 114.554 -0.012 0.000 2.720 26 T HA -0.172 4.181 4.350 0.004 0.000 0.268 26 T C 1.519 176.215 174.700 -0.008 0.000 1.037 26 T CA 1.752 63.846 62.100 -0.009 0.000 1.144 26 T CB -0.247 68.618 68.868 -0.006 0.000 0.864 26 T HN 0.344 nan 8.240 nan 0.000 0.444 27 E N 1.437 121.632 120.200 -0.007 0.000 2.072 27 E HA 0.018 4.370 4.350 0.004 0.000 0.191 27 E C 2.210 178.805 176.600 -0.008 0.000 0.985 27 E CA 1.326 57.723 56.400 -0.005 0.000 0.801 27 E CB -0.582 29.116 29.700 -0.004 0.000 0.750 27 E HN 0.423 nan 8.360 nan 0.000 0.452 28 A N 0.191 123.001 122.820 -0.016 0.000 1.930 28 A HA -0.101 4.221 4.320 0.004 0.000 0.217 28 A C 2.021 179.588 177.584 -0.028 0.000 1.175 28 A CA 1.205 53.227 52.037 -0.026 0.000 0.627 28 A CB -0.526 18.452 19.000 -0.037 0.000 0.815 28 A HN 0.324 nan 8.150 nan 0.000 0.443 29 L N -0.250 120.958 121.223 -0.025 0.000 2.093 29 L HA -0.126 4.216 4.340 0.004 0.000 0.208 29 L C 2.623 179.489 176.870 -0.007 0.000 1.085 29 L CA 1.499 56.325 54.840 -0.024 0.000 0.755 29 L CB -1.082 40.963 42.059 -0.023 0.000 0.904 29 L HN 0.419 nan 8.230 nan 0.000 0.435 30 Q N -0.658 119.142 119.800 0.000 0.000 2.079 30 Q HA -0.207 4.135 4.340 0.004 0.000 0.200 30 Q C 2.147 178.162 176.000 0.025 0.000 0.974 30 Q CA 1.312 57.123 55.803 0.013 0.000 0.840 30 Q CB -0.110 28.635 28.738 0.012 0.000 0.898 30 Q HN 0.620 nan 8.270 nan 0.000 0.430 31 Q N 0.178 119.990 119.800 0.019 0.000 2.096 31 Q HA -0.111 4.231 4.340 0.004 0.000 0.204 31 Q C 2.280 178.313 176.000 0.055 0.000 0.982 31 Q CA 0.973 56.795 55.803 0.032 0.000 0.850 31 Q CB -0.108 28.641 28.738 0.018 0.000 0.901 31 Q HN 0.335 nan 8.270 nan 0.000 0.422 32 L N 0.003 121.247 121.223 0.036 0.000 2.056 32 L HA -0.177 4.165 4.340 0.004 0.000 0.207 32 L C 2.631 179.566 176.870 0.109 0.000 1.078 32 L CA 1.130 56.009 54.840 0.065 0.000 0.749 32 L CB -0.349 41.707 42.059 -0.005 0.000 0.901 32 L HN 0.173 nan 8.230 nan 0.000 0.433 33 R N 0.039 120.582 120.500 0.072 0.000 2.073 33 R HA -0.142 4.201 4.340 0.004 0.000 0.234 33 R C 2.194 178.571 176.300 0.128 0.000 1.134 33 R CA 1.547 57.702 56.100 0.092 0.000 0.952 33 R CB -0.327 30.005 30.300 0.053 0.000 0.850 33 R HN 0.077 nan 8.270 nan 0.000 0.433 34 V N 1.873 121.846 119.914 0.099 0.000 2.343 34 V HA -0.265 3.858 4.120 0.004 0.000 0.247 34 V C 2.331 178.499 176.094 0.124 0.000 1.051 34 V CA 2.132 64.489 62.300 0.094 0.000 1.036 34 V CB -0.854 31.009 31.823 0.066 0.000 0.654 34 V HN 0.557 nan 8.190 nan 0.000 0.451 35 N N -0.598 118.193 118.700 0.151 0.000 2.084 35 N HA -0.248 4.494 4.740 0.004 0.000 0.190 35 N C 2.037 177.698 175.510 0.251 0.000 1.030 35 N CA 1.831 54.996 53.050 0.192 0.000 0.849 35 N CB -0.206 38.415 38.487 0.223 0.000 1.012 35 N HN 0.519 nan 8.380 nan 0.000 0.423 36 Y N 1.313 121.685 120.300 0.120 0.000 2.274 36 Y HA -0.024 4.527 4.550 0.002 0.000 0.290 36 Y C 2.446 178.409 175.900 0.105 0.000 1.145 36 Y CA 1.663 59.820 58.100 0.094 0.000 1.203 36 Y CB -0.747 37.733 38.460 0.034 0.000 0.984 36 Y HN 0.110 nan 8.280 nan 0.000 0.533 37 G N -1.610 107.287 108.800 0.161 0.000 2.418 37 G HA2 -0.225 3.737 3.960 0.004 0.000 0.217 37 G HA3 -0.225 3.737 3.960 0.004 0.000 0.217 37 G C 1.903 176.836 174.900 0.054 0.000 1.158 37 G CA 1.067 46.220 45.100 0.087 0.000 0.771 37 G HN 0.402 nan 8.290 nan 0.000 0.545 38 S N 0.197 115.942 115.700 0.075 0.000 2.355 38 S HA -0.030 4.442 4.470 0.004 0.000 0.222 38 S C 1.925 176.564 174.600 0.065 0.000 1.031 38 S CA 0.765 58.998 58.200 0.055 0.000 0.993 38 S CB -0.352 62.877 63.200 0.048 0.000 0.859 38 S HN 0.308 nan 8.310 nan 0.000 0.453 39 F N 2.466 122.364 119.950 -0.086 0.000 2.075 39 F HA -0.118 4.411 4.527 0.003 0.000 0.297 39 F C 2.301 178.011 175.800 -0.149 0.000 1.113 39 F CA 0.848 58.772 58.000 -0.127 0.000 1.218 39 F CB -0.837 38.044 39.000 -0.199 0.000 0.984 39 F HN -0.051 nan 8.300 nan 0.000 0.472 40 V N -0.785 119.144 119.914 0.025 0.000 2.392 40 V HA -0.316 3.806 4.120 0.004 0.000 0.249 40 V C 2.658 178.812 176.094 0.100 0.000 1.059 40 V CA 1.957 64.241 62.300 -0.027 0.000 1.051 40 V CB -1.058 30.653 31.823 -0.187 0.000 0.658 40 V HN 0.509 nan 8.190 nan 0.000 0.455 41 S N 0.907 116.644 115.700 0.062 0.000 2.351 41 S HA -0.280 4.192 4.470 0.004 0.000 0.220 41 S C 2.015 176.645 174.600 0.050 0.000 1.035 41 S CA 2.161 60.390 58.200 0.049 0.000 1.031 41 S CB -0.377 62.841 63.200 0.030 0.000 0.928 41 S HN 0.875 nan 8.310 nan 0.000 0.433 42 E N -0.989 119.236 120.200 0.040 0.000 2.347 42 E HA -0.143 4.209 4.350 0.004 0.000 0.196 42 E C 1.912 178.540 176.600 0.047 0.000 1.008 42 E CA 0.957 57.363 56.400 0.010 0.000 0.852 42 E CB -0.565 29.107 29.700 -0.046 0.000 0.783 42 E HN 0.790 nan 8.360 nan 0.000 0.505 43 Y N 2.333 122.638 120.300 0.008 0.000 2.220 43 Y HA -0.088 4.464 4.550 0.003 0.000 0.291 43 Y C 1.721 177.628 175.900 0.012 0.000 1.129 43 Y CA 1.690 59.813 58.100 0.038 0.000 1.161 43 Y CB -0.102 38.430 38.460 0.120 0.000 0.997 43 Y HN -0.052 nan 8.280 nan 0.000 0.522 44 N N 0.641 119.340 118.700 -0.002 0.000 2.188 44 N HA -0.158 4.584 4.740 0.004 0.000 0.184 44 N C 1.288 176.731 175.510 -0.112 0.000 1.018 44 N CA 1.552 54.548 53.050 -0.090 0.000 0.858 44 N CB -0.451 38.048 38.487 0.020 0.000 0.989 44 N HN 0.455 nan 8.380 nan 0.000 0.426 45 D N 0.646 121.008 120.400 -0.064 0.000 2.097 45 D HA -0.097 4.545 4.640 0.004 0.000 0.197 45 D C 2.022 178.277 176.300 -0.075 0.000 0.984 45 D CA 0.405 54.373 54.000 -0.054 0.000 0.826 45 D CB -0.359 40.422 40.800 -0.031 0.000 0.973 45 D HN 0.103 nan 8.370 nan 0.000 0.460 46 L N 0.773 121.935 121.223 -0.102 0.000 2.131 46 L HA -0.112 4.230 4.340 0.004 0.000 0.210 46 L C 2.098 178.891 176.870 -0.129 0.000 1.092 46 L CA 1.619 56.401 54.840 -0.098 0.000 0.759 46 L CB -0.726 41.274 42.059 -0.098 0.000 0.903 46 L HN -0.053 nan 8.230 nan 0.000 0.435 47 T N -0.787 113.610 114.554 -0.261 0.000 2.812 47 T HA -0.149 4.203 4.350 0.004 0.000 0.264 47 T C 1.880 176.525 174.700 -0.091 0.000 1.042 47 T CA 1.550 63.496 62.100 -0.257 0.000 1.140 47 T CB -0.045 68.567 68.868 -0.426 0.000 0.870 47 T HN 0.295 nan 8.240 nan 0.000 0.445 48 K N 1.395 121.747 120.400 -0.081 0.000 2.057 48 K HA -0.064 4.258 4.320 0.004 0.000 0.207 48 K C 2.714 179.308 176.600 -0.010 0.000 1.049 48 K CA 1.514 57.780 56.287 -0.035 0.000 0.931 48 K CB -0.246 32.233 32.500 -0.034 0.000 0.714 48 K HN 0.315 nan 8.250 nan 0.000 0.440 49 S N 0.568 116.262 115.700 -0.011 0.000 2.402 49 S HA -0.205 4.267 4.470 0.004 0.000 0.229 49 S C 2.071 176.680 174.600 0.015 0.000 1.021 49 S CA 0.968 59.165 58.200 -0.004 0.000 0.974 49 S CB -0.330 62.864 63.200 -0.010 0.000 0.800 49 S HN 0.378 nan 8.310 nan 0.000 0.484 50 H N 1.187 120.219 119.070 -0.063 0.000 2.395 50 H HA 0.083 4.641 4.556 0.003 0.000 0.299 50 H C 1.828 177.129 175.328 -0.045 0.000 1.070 50 H CA 1.773 57.789 56.048 -0.054 0.000 1.356 50 H CB -0.193 29.529 29.762 -0.067 0.000 1.401 50 H HN 0.660 nan 8.280 nan 0.000 0.524 51 E N 0.552 120.824 120.200 0.120 0.000 2.150 51 E HA -0.130 4.222 4.350 0.004 0.000 0.193 51 E C 2.290 178.885 176.600 -0.008 0.000 0.985 51 E CA 0.468 56.908 56.400 0.066 0.000 0.814 51 E CB 0.196 29.922 29.700 0.044 0.000 0.752 51 E HN 0.370 nan 8.360 nan 0.000 0.466 52 K N 1.273 121.661 120.400 -0.021 0.000 2.001 52 K HA -0.119 4.203 4.320 0.004 0.000 0.208 52 K C 2.188 178.751 176.600 -0.061 0.000 1.048 52 K CA 0.803 57.070 56.287 -0.034 0.000 0.932 52 K CB -0.059 32.425 32.500 -0.028 0.000 0.715 52 K HN 0.094 nan 8.250 nan 0.000 0.437 53 L N 0.739 121.904 121.223 -0.098 0.000 2.042 53 L HA -0.196 4.146 4.340 0.004 0.000 0.210 53 L C 2.657 179.440 176.870 -0.144 0.000 1.076 53 L CA 1.335 56.097 54.840 -0.130 0.000 0.749 53 L CB -0.537 41.413 42.059 -0.183 0.000 0.893 53 L HN 0.313 nan 8.230 nan 0.000 0.432 54 A N -0.171 122.541 122.820 -0.180 0.000 1.933 54 A HA -0.162 4.160 4.320 0.004 0.000 0.218 54 A C 2.503 180.047 177.584 -0.067 0.000 1.175 54 A CA 1.717 53.674 52.037 -0.132 0.000 0.628 54 A CB -0.623 18.318 19.000 -0.098 0.000 0.814 54 A HN 0.420 nan 8.150 nan 0.000 0.444 55 A N -0.363 122.427 122.820 -0.050 0.000 1.898 55 A HA -0.124 4.199 4.320 0.004 0.000 0.216 55 A C 1.913 179.477 177.584 -0.033 0.000 1.181 55 A CA 1.586 53.604 52.037 -0.031 0.000 0.620 55 A CB -0.460 18.527 19.000 -0.022 0.000 0.819 55 A HN 0.611 nan 8.150 nan 0.000 0.442 56 E N -0.408 119.767 120.200 -0.042 0.000 2.106 56 E HA -0.187 4.165 4.350 0.004 0.000 0.192 56 E C 2.078 178.654 176.600 -0.039 0.000 0.984 56 E CA 1.296 57.674 56.400 -0.037 0.000 0.806 56 E CB -0.088 29.588 29.700 -0.040 0.000 0.750 56 E HN 0.666 nan 8.360 nan 0.000 0.458 57 K N 0.971 121.340 120.400 -0.051 0.000 2.026 57 K HA -0.206 4.116 4.320 0.004 0.000 0.208 57 K C 1.449 178.027 176.600 -0.037 0.000 1.048 57 K CA 1.804 58.062 56.287 -0.048 0.000 0.929 57 K CB 0.036 32.499 32.500 -0.061 0.000 0.713 57 K HN -0.026 nan 8.250 nan 0.000 0.439 58 D N 0.955 121.335 120.400 -0.034 0.000 2.123 58 D HA -0.186 4.456 4.640 0.004 0.000 0.196 58 D C 1.625 177.914 176.300 -0.019 0.000 0.992 58 D CA 1.509 55.495 54.000 -0.024 0.000 0.833 58 D CB -0.444 40.345 40.800 -0.019 0.000 0.954 58 D HN 0.405 nan 8.370 nan 0.000 0.455 59 D N -0.056 120.332 120.400 -0.019 0.000 2.117 59 D HA -0.095 4.547 4.640 0.004 0.000 0.197 59 D C 2.192 178.484 176.300 -0.012 0.000 0.987 59 D CA 0.650 54.642 54.000 -0.014 0.000 0.829 59 D CB -0.105 40.687 40.800 -0.014 0.000 0.961 59 D HN 0.105 nan 8.370 nan 0.000 0.460 60 L N 0.114 121.326 121.223 -0.017 0.000 2.093 60 L HA -0.104 4.238 4.340 0.004 0.000 0.208 60 L C 2.249 179.110 176.870 -0.016 0.000 1.085 60 L CA 0.288 55.119 54.840 -0.016 0.000 0.755 60 L CB -0.224 41.823 42.059 -0.021 0.000 0.904 60 L HN 0.217 nan 8.230 nan 0.000 0.435 61 I N -0.823 119.734 120.570 -0.022 0.000 2.252 61 I HA -0.211 3.961 4.170 0.004 0.000 0.245 61 I C 2.538 178.646 176.117 -0.015 0.000 1.102 61 I CA 1.234 62.518 61.300 -0.027 0.000 1.385 61 I CB -0.826 37.155 38.000 -0.031 0.000 1.064 61 I HN 0.056 nan 8.210 nan 0.000 0.414 62 V N 0.214 120.123 119.914 -0.009 0.000 2.295 62 V HA -0.269 3.853 4.120 0.004 0.000 0.246 62 V C 2.752 178.851 176.094 0.009 0.000 1.049 62 V CA 2.142 64.442 62.300 0.000 0.000 1.024 62 V CB -0.680 31.143 31.823 -0.000 0.000 0.648 62 V HN 0.416 nan 8.190 nan 0.000 0.447 63 S N 0.091 115.796 115.700 0.007 0.000 2.356 63 S HA -0.226 4.246 4.470 0.004 0.000 0.223 63 S C 1.802 176.419 174.600 0.027 0.000 1.032 63 S CA 2.163 60.372 58.200 0.014 0.000 1.005 63 S CB -0.625 62.580 63.200 0.009 0.000 0.867 63 S HN 0.739 nan 8.310 nan 0.000 0.449 64 N N 0.227 118.940 118.700 0.022 0.000 2.364 64 N HA -0.025 4.718 4.740 0.004 0.000 0.183 64 N C 1.708 177.262 175.510 0.073 0.000 1.022 64 N CA 1.063 54.138 53.050 0.040 0.000 0.883 64 N CB -0.101 38.391 38.487 0.007 0.000 0.965 64 N HN 0.307 nan 8.380 nan 0.000 0.438 65 S N 0.908 116.637 115.700 0.048 0.000 2.387 65 S HA -0.085 4.388 4.470 0.004 0.000 0.226 65 S C 1.790 176.456 174.600 0.111 0.000 1.026 65 S CA 0.784 59.030 58.200 0.077 0.000 0.972 65 S CB 0.009 63.230 63.200 0.035 0.000 0.814 65 S HN 0.309 nan 8.310 nan 0.000 0.477 66 K N 0.685 121.128 120.400 0.071 0.000 2.057 66 K HA -0.050 4.272 4.320 0.004 0.000 0.206 66 K C 1.858 178.498 176.600 0.067 0.000 1.050 66 K CA 0.944 57.265 56.287 0.058 0.000 0.935 66 K CB -0.170 32.351 32.500 0.035 0.000 0.715 66 K HN 0.121 nan 8.250 nan 0.000 0.439 67 L N 0.508 121.778 121.223 0.079 0.000 2.017 67 L HA -0.108 4.235 4.340 0.004 0.000 0.208 67 L C 2.142 179.069 176.870 0.096 0.000 1.073 67 L CA 1.515 56.400 54.840 0.074 0.000 0.745 67 L CB -0.912 41.193 42.059 0.077 0.000 0.894 67 L HN 0.194 nan 8.230 nan 0.000 0.432 68 F N 1.243 121.191 119.950 -0.004 0.000 2.202 68 F HA -0.248 4.281 4.527 0.004 0.000 0.301 68 F C 2.580 178.378 175.800 -0.003 0.000 1.082 68 F CA 1.594 59.592 58.000 -0.003 0.000 1.313 68 F CB -0.218 38.780 39.000 -0.003 0.000 1.024 68 F HN 0.198 nan 8.300 nan 0.000 0.495 69 R N -0.070 120.450 120.500 0.034 0.000 2.280 69 R HA -0.087 4.255 4.340 0.004 0.000 0.207 69 R C 1.502 177.741 176.300 -0.102 0.000 1.043 69 R CA 1.342 57.414 56.100 -0.046 0.000 1.006 69 R CB -0.718 29.601 30.300 0.032 0.000 0.885 69 R HN 0.386 nan 8.270 nan 0.000 0.467 70 Q N 0.285 120.029 119.800 -0.093 0.000 2.408 70 Q HA 0.197 4.539 4.340 0.004 0.000 0.205 70 Q C 0.002 175.927 176.000 -0.125 0.000 0.919 70 Q CA -0.125 55.628 55.803 -0.082 0.000 0.932 70 Q CB 0.532 29.245 28.738 -0.043 0.000 1.058 70 Q HN 0.221 nan 8.270 nan 0.000 0.517 71 I N 0.245 120.685 120.570 -0.216 0.000 2.575 71 I HA 0.091 4.263 4.170 0.004 0.000 0.285 71 I C 1.348 177.316 176.117 -0.249 0.000 1.085 71 I CA 0.948 62.102 61.300 -0.244 0.000 1.403 71 I CB 0.661 38.445 38.000 -0.360 0.000 1.409 71 I HN 0.442 nan 8.210 nan 0.000 0.557 72 G N 5.257 113.960 108.800 -0.162 0.000 2.175 72 G HA2 -0.191 3.771 3.960 0.004 0.000 0.244 72 G HA3 -0.191 3.771 3.960 0.004 0.000 0.244 72 G C 0.108 174.954 174.900 -0.089 0.000 0.982 72 G CA -0.348 44.676 45.100 -0.127 0.000 0.641 72 G HN 0.443 nan 8.290 nan 0.000 0.527 73 L N 1.068 122.241 121.223 -0.084 0.000 2.375 73 L HA 0.635 4.977 4.340 0.004 0.000 0.268 73 L C 1.075 177.918 176.870 -0.045 0.000 1.058 73 L CA -0.760 54.045 54.840 -0.059 0.000 0.803 73 L CB 1.317 43.343 42.059 -0.056 0.000 1.212 73 L HN 0.129 nan 8.230 nan 0.000 0.451 74 T N 0.000 114.534 114.554 -0.034 0.000 3.816 74 T HA 0.000 4.352 4.350 0.004 0.000 0.228 74 T CA 0.000 62.084 62.100 -0.026 0.000 1.349 74 T CB 0.000 68.855 68.868 -0.022 0.000 0.612 74 T HN 0.000 nan 8.240 nan 0.000 0.658