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 1mul_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNKTQLIDVI AEKAELSKTQ AKAALESTLA AITESLKEGD AVQLVGFGTF DATA SEQUENCE KVNHRAEXXX XXXXXXXXXX XAAANVPAFV SGKALKDAVK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.301 176.300 0.002 0.000 1.140 1 M CA 0.000 55.303 55.300 0.005 0.000 0.988 1 M CB 0.000 32.604 32.600 0.007 0.000 1.302 2 N N 3.154 121.853 118.700 -0.002 0.000 2.604 2 N HA 0.417 5.158 4.740 0.002 0.000 0.297 2 N C 0.104 175.609 175.510 -0.009 0.000 1.266 2 N CA -0.965 52.082 53.050 -0.005 0.000 0.961 2 N CB 1.299 39.783 38.487 -0.005 0.000 1.166 2 N HN 0.733 nan 8.380 nan 0.000 0.601 3 K N -0.257 120.136 120.400 -0.012 0.000 2.032 3 K HA -0.141 4.180 4.320 0.002 0.000 0.209 3 K C 1.671 178.262 176.600 -0.016 0.000 1.048 3 K CA 2.056 58.333 56.287 -0.017 0.000 0.927 3 K CB -0.380 32.109 32.500 -0.019 0.000 0.712 3 K HN 0.575 nan 8.250 nan 0.000 0.441 4 T N 1.151 115.698 114.554 -0.012 0.000 2.746 4 T HA -0.157 4.195 4.350 0.002 0.000 0.267 4 T C 1.812 176.506 174.700 -0.010 0.000 1.039 4 T CA 1.460 63.553 62.100 -0.011 0.000 1.142 4 T CB -0.146 68.717 68.868 -0.009 0.000 0.866 4 T HN 0.372 nan 8.240 nan 0.000 0.444 5 Q N 0.092 119.888 119.800 -0.008 0.000 2.124 5 Q HA -0.020 4.321 4.340 0.002 0.000 0.202 5 Q C 2.277 178.272 176.000 -0.008 0.000 0.977 5 Q CA 0.949 56.748 55.803 -0.006 0.000 0.850 5 Q CB -0.283 28.453 28.738 -0.003 0.000 0.901 5 Q HN 0.308 nan 8.270 nan 0.000 0.429 6 L N 0.449 121.666 121.223 -0.011 0.000 2.056 6 L HA -0.153 4.189 4.340 0.002 0.000 0.207 6 L C 1.871 178.730 176.870 -0.018 0.000 1.078 6 L CA 1.481 56.311 54.840 -0.015 0.000 0.749 6 L CB -0.470 41.576 42.059 -0.021 0.000 0.901 6 L HN 0.197 nan 8.230 nan 0.000 0.433 7 I N 0.122 120.680 120.570 -0.019 0.000 2.151 7 I HA -0.319 3.852 4.170 0.002 0.000 0.243 7 I C 2.227 178.335 176.117 -0.015 0.000 1.080 7 I CA 1.514 62.803 61.300 -0.019 0.000 1.339 7 I CB -1.446 36.543 38.000 -0.017 0.000 1.039 7 I HN 0.326 nan 8.210 nan 0.000 0.409 8 D N 0.620 121.013 120.400 -0.012 0.000 2.123 8 D HA -0.123 4.518 4.640 0.002 0.000 0.196 8 D C 2.385 178.680 176.300 -0.008 0.000 0.992 8 D CA 0.976 54.970 54.000 -0.009 0.000 0.833 8 D CB -0.134 40.662 40.800 -0.007 0.000 0.954 8 D HN 0.159 nan 8.370 nan 0.000 0.455 9 V N 0.939 120.848 119.914 -0.009 0.000 2.515 9 V HA -0.170 3.952 4.120 0.002 0.000 0.250 9 V C 2.447 178.534 176.094 -0.011 0.000 1.058 9 V CA 0.901 63.197 62.300 -0.008 0.000 1.064 9 V CB -0.224 31.595 31.823 -0.006 0.000 0.675 9 V HN 0.189 nan 8.190 nan 0.000 0.461 10 I N 0.496 121.057 120.570 -0.016 0.000 2.233 10 I HA -0.176 3.995 4.170 0.002 0.000 0.243 10 I C 2.715 178.823 176.117 -0.015 0.000 1.093 10 I CA 1.386 62.674 61.300 -0.019 0.000 1.380 10 I CB -0.633 37.352 38.000 -0.026 0.000 1.067 10 I HN 0.268 nan 8.210 nan 0.000 0.413 11 A N 0.852 123.663 122.820 -0.014 0.000 1.908 11 A HA -0.279 4.042 4.320 0.002 0.000 0.218 11 A C 2.391 179.970 177.584 -0.009 0.000 1.181 11 A CA 2.494 54.524 52.037 -0.011 0.000 0.627 11 A CB -1.132 17.861 19.000 -0.010 0.000 0.818 11 A HN 0.474 nan 8.150 nan 0.000 0.445 12 E N -0.288 119.908 120.200 -0.007 0.000 2.015 12 E HA -0.181 4.170 4.350 0.002 0.000 0.191 12 E C 2.135 178.732 176.600 -0.005 0.000 0.991 12 E CA 1.905 58.302 56.400 -0.005 0.000 0.802 12 E CB -0.834 28.864 29.700 -0.004 0.000 0.759 12 E HN 0.514 nan 8.360 nan 0.000 0.447 13 K N -0.589 119.808 120.400 -0.005 0.000 2.211 13 K HA 0.283 4.604 4.320 0.002 0.000 0.203 13 K C 2.144 178.740 176.600 -0.006 0.000 1.050 13 K CA 0.883 57.167 56.287 -0.005 0.000 0.945 13 K CB -0.125 32.372 32.500 -0.005 0.000 0.732 13 K HN 0.641 nan 8.250 nan 0.000 0.451 14 A N -0.071 122.744 122.820 -0.008 0.000 2.430 14 A HA 0.213 4.534 4.320 0.002 0.000 0.243 14 A C 0.043 177.623 177.584 -0.007 0.000 1.254 14 A CA -0.095 51.937 52.037 -0.009 0.000 0.914 14 A CB -0.161 18.832 19.000 -0.013 0.000 0.998 14 A HN 0.503 nan 8.150 nan 0.000 0.515 15 E N -0.938 119.258 120.200 -0.006 0.000 2.297 15 E HA -0.207 4.144 4.350 0.002 0.000 0.228 15 E C -0.970 175.626 176.600 -0.006 0.000 1.213 15 E CA 0.330 56.727 56.400 -0.005 0.000 0.712 15 E CB -1.506 28.192 29.700 -0.004 0.000 1.202 15 E HN 0.388 nan 8.360 nan 0.000 0.376 16 L N -0.030 121.189 121.223 -0.008 0.000 2.286 16 L HA 0.436 4.777 4.340 0.002 0.000 0.265 16 L C 0.808 177.673 176.870 -0.008 0.000 1.012 16 L CA -0.357 54.478 54.840 -0.009 0.000 0.818 16 L CB 1.621 43.673 42.059 -0.011 0.000 1.337 16 L HN 0.198 nan 8.230 nan 0.000 0.438 17 S N -0.740 114.955 115.700 -0.008 0.000 2.672 17 S HA 0.336 4.807 4.470 0.002 0.000 0.276 17 S C 0.621 175.215 174.600 -0.009 0.000 1.207 17 S CA -0.613 57.582 58.200 -0.008 0.000 1.002 17 S CB 0.722 63.918 63.200 -0.007 0.000 0.998 17 S HN 0.525 nan 8.310 nan 0.000 0.542 18 K N 0.541 120.936 120.400 -0.009 0.000 2.585 18 K HA -0.073 4.248 4.320 0.002 0.000 0.194 18 K C 2.031 178.624 176.600 -0.011 0.000 1.037 18 K CA 1.406 57.687 56.287 -0.010 0.000 0.964 18 K CB -1.061 31.433 32.500 -0.009 0.000 0.787 18 K HN 0.905 nan 8.250 nan 0.000 0.488 19 T N 0.385 114.933 114.554 -0.010 0.000 2.939 19 T HA -0.107 4.244 4.350 0.002 0.000 0.254 19 T C 1.887 176.580 174.700 -0.012 0.000 1.041 19 T CA 0.554 62.647 62.100 -0.011 0.000 1.142 19 T CB -0.032 68.831 68.868 -0.009 0.000 0.874 19 T HN 0.100 nan 8.240 nan 0.000 0.452 20 Q N 0.607 120.399 119.800 -0.012 0.000 2.123 20 Q HA 0.205 4.546 4.340 0.002 0.000 0.199 20 Q C 2.795 178.785 176.000 -0.016 0.000 0.966 20 Q CA 1.027 56.822 55.803 -0.013 0.000 0.845 20 Q CB -0.178 28.553 28.738 -0.012 0.000 0.907 20 Q HN 0.612 nan 8.270 nan 0.000 0.439 21 A N 1.787 124.597 122.820 -0.016 0.000 1.873 21 A HA -0.211 4.111 4.320 0.002 0.000 0.215 21 A C 2.039 179.610 177.584 -0.022 0.000 1.186 21 A CA 1.578 53.603 52.037 -0.020 0.000 0.616 21 A CB -0.428 18.561 19.000 -0.018 0.000 0.823 21 A HN 0.210 nan 8.150 nan 0.000 0.442 22 K N -0.235 120.153 120.400 -0.020 0.000 2.032 22 K HA -0.152 4.169 4.320 0.002 0.000 0.209 22 K C 2.137 178.723 176.600 -0.023 0.000 1.048 22 K CA 1.487 57.762 56.287 -0.021 0.000 0.927 22 K CB -0.370 32.119 32.500 -0.017 0.000 0.712 22 K HN 0.357 nan 8.250 nan 0.000 0.441 23 A N 0.892 123.699 122.820 -0.021 0.000 1.902 23 A HA -0.120 4.202 4.320 0.002 0.000 0.217 23 A C 2.334 179.903 177.584 -0.025 0.000 1.181 23 A CA 1.970 53.994 52.037 -0.021 0.000 0.623 23 A CB -0.908 18.081 19.000 -0.018 0.000 0.818 23 A HN 0.518 nan 8.150 nan 0.000 0.443 24 A N -0.427 122.377 122.820 -0.026 0.000 1.858 24 A HA -0.040 4.281 4.320 0.002 0.000 0.216 24 A C 2.158 179.718 177.584 -0.040 0.000 1.190 24 A CA 1.803 53.821 52.037 -0.031 0.000 0.617 24 A CB -0.783 18.199 19.000 -0.029 0.000 0.827 24 A HN 0.716 nan 8.150 nan 0.000 0.443 25 L N 0.115 121.314 121.223 -0.041 0.000 1.989 25 L HA -0.196 4.145 4.340 0.002 0.000 0.211 25 L C 2.205 179.043 176.870 -0.054 0.000 1.071 25 L CA 2.678 57.487 54.840 -0.051 0.000 0.749 25 L CB -0.909 41.123 42.059 -0.046 0.000 0.890 25 L HN 0.551 nan 8.230 nan 0.000 0.431 26 E N -0.734 119.440 120.200 -0.044 0.000 2.118 26 E HA -0.222 4.130 4.350 0.002 0.000 0.195 26 E C 2.159 178.731 176.600 -0.046 0.000 0.992 26 E CA 1.553 57.927 56.400 -0.043 0.000 0.804 26 E CB -0.185 29.495 29.700 -0.033 0.000 0.741 26 E HN 0.760 nan 8.360 nan 0.000 0.458 27 S N -0.428 115.247 115.700 -0.042 0.000 2.436 27 S HA -0.068 4.403 4.470 0.002 0.000 0.228 27 S C 2.026 176.596 174.600 -0.051 0.000 1.014 27 S CA 1.114 59.290 58.200 -0.040 0.000 0.950 27 S CB -0.142 63.039 63.200 -0.032 0.000 0.784 27 S HN 0.073 nan 8.310 nan 0.000 0.504 28 T N 3.224 117.741 114.554 -0.061 0.000 2.732 28 T HA 0.175 4.527 4.350 0.002 0.000 0.261 28 T C 1.724 176.361 174.700 -0.105 0.000 1.040 28 T CA 1.343 63.398 62.100 -0.076 0.000 1.145 28 T CB -0.499 68.318 68.868 -0.085 0.000 0.866 28 T HN 0.301 nan 8.240 nan 0.000 0.427 29 L N 0.834 121.991 121.223 -0.109 0.000 2.083 29 L HA -0.053 4.289 4.340 0.002 0.000 0.209 29 L C 3.037 179.837 176.870 -0.116 0.000 1.083 29 L CA 1.140 55.899 54.840 -0.135 0.000 0.752 29 L CB -0.700 41.293 42.059 -0.110 0.000 0.899 29 L HN 0.240 nan 8.230 nan 0.000 0.433 30 A N 0.153 122.925 122.820 -0.081 0.000 1.898 30 A HA -0.109 4.213 4.320 0.002 0.000 0.216 30 A C 2.556 180.103 177.584 -0.061 0.000 1.181 30 A CA 1.592 53.591 52.037 -0.063 0.000 0.620 30 A CB -0.620 18.353 19.000 -0.045 0.000 0.819 30 A HN 0.378 nan 8.150 nan 0.000 0.442 31 A N -0.041 122.742 122.820 -0.061 0.000 1.902 31 A HA -0.064 4.257 4.320 0.002 0.000 0.217 31 A C 2.110 179.658 177.584 -0.060 0.000 1.181 31 A CA 1.503 53.510 52.037 -0.049 0.000 0.623 31 A CB -0.579 18.396 19.000 -0.041 0.000 0.818 31 A HN 0.494 nan 8.150 nan 0.000 0.443 32 I N -0.535 119.973 120.570 -0.104 0.000 2.315 32 I HA -0.200 3.971 4.170 0.002 0.000 0.248 32 I C 2.539 178.584 176.117 -0.120 0.000 1.117 32 I CA 1.639 62.851 61.300 -0.146 0.000 1.404 32 I CB -0.616 37.183 38.000 -0.336 0.000 1.071 32 I HN 0.256 nan 8.210 nan 0.000 0.419 33 T N -0.059 114.427 114.554 -0.114 0.000 2.708 33 T HA -0.234 4.117 4.350 0.002 0.000 0.266 33 T C 1.788 176.466 174.700 -0.036 0.000 1.037 33 T CA 1.744 63.800 62.100 -0.073 0.000 1.146 33 T CB -0.225 68.605 68.868 -0.064 0.000 0.865 33 T HN 0.309 nan 8.240 nan 0.000 0.435 34 E N 1.037 121.217 120.200 -0.033 0.000 2.077 34 E HA -0.110 4.241 4.350 0.002 0.000 0.193 34 E C 2.402 178.999 176.600 -0.005 0.000 0.989 34 E CA 1.416 57.806 56.400 -0.016 0.000 0.800 34 E CB -0.508 29.182 29.700 -0.017 0.000 0.746 34 E HN 0.315 nan 8.360 nan 0.000 0.452 35 S N -0.627 115.070 115.700 -0.005 0.000 2.359 35 S HA -0.123 4.349 4.470 0.002 0.000 0.224 35 S C 1.888 176.504 174.600 0.026 0.000 1.035 35 S CA 1.368 59.576 58.200 0.012 0.000 1.018 35 S CB -0.363 62.849 63.200 0.019 0.000 0.876 35 S HN 0.369 nan 8.310 nan 0.000 0.448 36 L N 1.098 122.338 121.223 0.029 0.000 2.083 36 L HA -0.087 4.255 4.340 0.002 0.000 0.209 36 L C 2.713 179.604 176.870 0.036 0.000 1.083 36 L CA 1.550 56.420 54.840 0.049 0.000 0.752 36 L CB -0.567 41.530 42.059 0.062 0.000 0.899 36 L HN 0.376 nan 8.230 nan 0.000 0.433 37 K N 0.964 121.377 120.400 0.021 0.000 2.032 37 K HA -0.208 4.113 4.320 0.002 0.000 0.209 37 K C 1.673 178.283 176.600 0.017 0.000 1.048 37 K CA 1.677 57.975 56.287 0.018 0.000 0.927 37 K CB 0.018 32.523 32.500 0.008 0.000 0.712 37 K HN 0.355 nan 8.250 nan 0.000 0.441 38 E N -1.116 119.093 120.200 0.015 0.000 2.511 38 E HA 0.001 4.352 4.350 0.002 0.000 0.196 38 E C 0.703 177.314 176.600 0.018 0.000 1.066 38 E CA 0.421 56.830 56.400 0.014 0.000 0.871 38 E CB 0.249 29.955 29.700 0.011 0.000 0.863 38 E HN 0.652 nan 8.360 nan 0.000 0.520 39 G N 1.705 110.520 108.800 0.025 0.000 2.157 39 G HA2 -0.182 3.780 3.960 0.002 0.000 0.239 39 G HA3 -0.182 3.780 3.960 0.002 0.000 0.239 39 G C -0.532 174.388 174.900 0.033 0.000 0.982 39 G CA -0.143 44.974 45.100 0.028 0.000 0.650 39 G HN 0.167 nan 8.290 nan 0.000 0.527 40 D N 1.091 121.514 120.400 0.037 0.000 2.280 40 D HA 0.644 5.285 4.640 0.002 0.000 0.236 40 D C 0.698 177.037 176.300 0.064 0.000 1.082 40 D CA 0.654 54.680 54.000 0.043 0.000 0.834 40 D CB 1.398 42.220 40.800 0.036 0.000 1.100 40 D HN 0.609 nan 8.370 nan 0.000 0.486 41 A N 1.993 124.855 122.820 0.071 0.000 2.386 41 A HA 0.390 4.711 4.320 0.002 0.000 0.248 41 A C 0.007 177.664 177.584 0.120 0.000 1.082 41 A CA -0.393 51.704 52.037 0.101 0.000 0.789 41 A CB 0.582 19.629 19.000 0.080 0.000 1.025 41 A HN 0.384 nan 8.150 nan 0.000 0.490 42 V N 2.959 122.987 119.914 0.190 0.000 2.293 42 V HA 0.253 4.374 4.120 0.002 0.000 0.275 42 V C 0.199 176.433 176.094 0.233 0.000 1.021 42 V CA -0.249 62.180 62.300 0.215 0.000 0.815 42 V CB 0.737 32.722 31.823 0.270 0.000 1.025 42 V HN 0.938 nan 8.190 nan 0.000 0.448 43 Q N 5.236 125.125 119.800 0.148 0.000 2.377 43 Q HA 0.494 4.835 4.340 0.002 0.000 0.249 43 Q C -1.167 174.917 176.000 0.138 0.000 1.005 43 Q CA -0.428 55.444 55.803 0.115 0.000 0.912 43 Q CB 0.877 29.653 28.738 0.063 0.000 1.223 43 Q HN 0.733 nan 8.270 nan 0.000 0.459 44 L N 5.151 126.488 121.223 0.190 0.000 2.297 44 L HA 0.339 4.680 4.340 0.002 0.000 0.277 44 L C -0.336 176.644 176.870 0.182 0.000 1.040 44 L CA -0.872 54.094 54.840 0.210 0.000 0.867 44 L CB 1.242 43.497 42.059 0.327 0.000 1.244 44 L HN 0.414 nan 8.230 nan 0.000 0.433 45 V N 3.156 123.140 119.914 0.117 0.000 2.720 45 V HA 0.042 4.163 4.120 0.002 0.000 0.307 45 V C 1.447 177.612 176.094 0.119 0.000 1.071 45 V CA 1.635 63.988 62.300 0.088 0.000 1.199 45 V CB 0.623 32.482 31.823 0.059 0.000 0.900 45 V HN 1.104 nan 8.190 nan 0.000 0.494 46 G N 3.395 112.255 108.800 0.100 0.000 2.205 46 G HA2 -0.340 3.621 3.960 0.002 0.000 0.261 46 G HA3 -0.340 3.621 3.960 0.002 0.000 0.261 46 G C 0.331 175.359 174.900 0.213 0.000 0.980 46 G CA 0.821 45.994 45.100 0.121 0.000 0.632 46 G HN 0.775 nan 8.290 nan 0.000 0.533 47 F N 0.424 120.407 119.950 0.054 0.000 2.182 47 F HA 0.551 5.080 4.527 0.002 0.000 0.254 47 F C 1.296 177.150 175.800 0.091 0.000 0.972 47 F CA 2.059 60.121 58.000 0.104 0.000 1.182 47 F CB 0.705 39.796 39.000 0.152 0.000 1.382 47 F HN 0.827 nan 8.300 nan 0.000 0.718 48 G N -0.438 108.413 108.800 0.086 0.000 2.317 48 G HA2 0.412 4.373 3.960 0.002 0.000 0.293 48 G HA3 0.412 4.373 3.960 0.002 0.000 0.293 48 G C -1.689 173.126 174.900 -0.143 0.000 1.287 48 G CA -0.368 44.558 45.100 -0.290 0.000 0.850 48 G HN 0.117 nan 8.290 nan 0.000 0.515 49 T N 0.438 114.738 114.554 -0.423 0.000 2.841 49 T HA 0.640 4.991 4.350 0.002 0.000 0.283 49 T C -1.299 173.262 174.700 -0.231 0.000 1.000 49 T CA -0.114 61.877 62.100 -0.182 0.000 0.977 49 T CB 1.186 69.980 68.868 -0.124 0.000 0.979 49 T HN 0.331 nan 8.240 nan 0.000 0.446 50 F N 3.680 123.746 119.950 0.194 0.000 2.415 50 F HA 0.588 5.116 4.527 0.002 0.000 0.348 50 F C 0.702 176.569 175.800 0.111 0.000 1.119 50 F CA -0.682 57.444 58.000 0.211 0.000 1.069 50 F CB 1.217 40.342 39.000 0.208 0.000 1.124 50 F HN 0.439 nan 8.300 nan 0.000 0.472 51 K N 0.744 121.287 120.400 0.239 0.000 2.522 51 K HA 0.815 5.136 4.320 0.002 0.000 0.275 51 K C -2.125 174.554 176.600 0.132 0.000 1.006 51 K CA -1.056 55.319 56.287 0.147 0.000 0.890 51 K CB 2.018 34.564 32.500 0.077 0.000 1.475 51 K HN 0.236 nan 8.250 nan 0.000 0.441 52 V N 1.482 121.457 119.914 0.101 0.000 2.370 52 V HA 0.282 4.404 4.120 0.002 0.000 0.283 52 V C -0.683 175.461 176.094 0.083 0.000 1.023 52 V CA -0.704 61.651 62.300 0.093 0.000 0.857 52 V CB 0.908 32.781 31.823 0.083 0.000 0.985 52 V HN 0.738 nan 8.190 nan 0.000 0.443 53 N N 1.867 120.615 118.700 0.081 0.000 2.443 53 N HA 0.413 5.154 4.740 0.002 0.000 0.295 53 N C -0.936 174.635 175.510 0.102 0.000 1.076 53 N CA -0.718 52.377 53.050 0.076 0.000 0.919 53 N CB 1.290 39.804 38.487 0.044 0.000 1.176 53 N HN 0.755 nan 8.380 nan 0.000 0.487 54 H N 1.964 121.044 119.070 0.018 0.000 2.685 54 H HA 0.230 4.786 4.556 0.001 0.000 0.286 54 H C -0.657 174.679 175.328 0.013 0.000 1.102 54 H CA -0.630 55.427 56.048 0.016 0.000 1.254 54 H CB 0.216 29.985 29.762 0.013 0.000 1.397 54 H HN 0.218 nan 8.280 nan 0.000 0.473 55 R N 4.218 124.508 120.500 -0.350 0.000 2.429 55 R HA 0.210 4.551 4.340 0.002 0.000 0.302 55 R C -0.125 175.917 176.300 -0.430 0.000 1.268 55 R CA -0.101 55.830 56.100 -0.282 0.000 1.090 55 R CB 0.007 30.220 30.300 -0.145 0.000 1.102 55 R HN 0.681 nan 8.270 nan 0.000 0.522 56 A N 4.117 126.712 122.820 -0.375 0.000 3.074 56 A HA 0.044 4.365 4.320 0.002 0.000 0.251 56 A C 0.790 178.314 177.584 -0.100 0.000 1.695 56 A CA -0.399 51.506 52.037 -0.220 0.000 1.343 56 A CB -0.418 18.572 19.000 -0.016 0.000 1.078 56 A HN 0.636 nan 8.150 nan 0.000 0.644 73 A N -0.834 121.963 122.820 -0.039 0.000 2.482 73 A HA 0.704 5.025 4.320 0.002 0.000 0.249 73 A C 0.636 178.170 177.584 -0.084 0.000 1.114 73 A CA 1.355 53.329 52.037 -0.104 0.000 0.797 73 A CB -0.393 18.576 19.000 -0.052 0.000 1.067 73 A HN 2.752 nan 8.150 nan 0.000 0.514 74 A N -0.255 122.467 122.820 -0.164 0.000 2.555 74 A HA 0.492 4.813 4.320 0.002 0.000 0.299 74 A C -1.326 176.248 177.584 -0.017 0.000 0.962 74 A CA -0.800 51.215 52.037 -0.036 0.000 0.646 74 A CB 0.163 19.149 19.000 -0.023 0.000 1.327 74 A HN 0.769 nan 8.150 nan 0.000 0.428 75 N N 0.896 119.649 118.700 0.089 0.000 2.426 75 N HA 0.495 5.236 4.740 0.002 0.000 0.257 75 N C -0.415 175.134 175.510 0.064 0.000 1.002 75 N CA 0.010 53.130 53.050 0.116 0.000 0.942 75 N CB 1.657 40.221 38.487 0.128 0.000 1.112 75 N HN 1.122 nan 8.380 nan 0.000 0.499 76 V N 0.841 120.787 119.914 0.053 0.000 2.459 76 V HA 0.652 4.773 4.120 0.002 0.000 0.295 76 V C -2.510 173.629 176.094 0.075 0.000 1.029 76 V CA -2.546 59.785 62.300 0.050 0.000 0.874 76 V CB 1.705 33.547 31.823 0.031 0.000 0.985 76 V HN 0.330 nan 8.190 nan 0.000 0.438 77 P HA 0.499 nan 4.420 nan 0.000 0.268 77 P C -0.507 176.880 177.300 0.146 0.000 1.205 77 P CA 0.318 63.495 63.100 0.128 0.000 0.771 77 P CB 0.898 32.675 31.700 0.129 0.000 0.858 78 A N 2.736 125.663 122.820 0.178 0.000 2.449 78 A HA 0.693 5.015 4.320 0.002 0.000 0.302 78 A C -1.765 175.930 177.584 0.186 0.000 1.048 78 A CA -0.449 51.678 52.037 0.149 0.000 0.708 78 A CB 0.907 19.951 19.000 0.074 0.000 1.274 78 A HN 0.436 nan 8.150 nan 0.000 0.410 79 F N 2.928 122.844 119.950 -0.057 0.000 2.477 79 F HA 0.573 5.101 4.527 0.002 0.000 0.335 79 F C -0.310 175.361 175.800 -0.214 0.000 1.130 79 F CA -0.937 56.917 58.000 -0.243 0.000 0.948 79 F CB 2.122 40.952 39.000 -0.283 0.000 1.154 79 F HN 0.591 nan 8.300 nan 0.000 0.439 80 V N 3.654 123.026 119.914 -0.903 0.000 2.313 80 V HA 0.507 4.628 4.120 0.002 0.000 0.278 80 V C 0.119 175.534 176.094 -1.132 0.000 1.017 80 V CA -0.616 61.241 62.300 -0.737 0.000 0.823 80 V CB 0.455 32.039 31.823 -0.399 0.000 1.010 80 V HN 0.856 nan 8.190 nan 0.000 0.443 81 S N 4.591 119.689 115.700 -1.002 0.000 2.560 81 S HA 0.519 4.990 4.470 0.002 0.000 0.284 81 S C 0.840 175.160 174.600 -0.467 0.000 1.327 81 S CA 0.451 58.178 58.200 -0.787 0.000 1.055 81 S CB 0.412 63.395 63.200 -0.362 0.000 0.868 81 S HN 1.544 nan 8.310 nan 0.000 0.506 82 G N 2.523 111.098 108.800 -0.375 0.000 2.588 82 G HA2 0.249 4.210 3.960 0.002 0.000 0.281 82 G HA3 0.249 4.210 3.960 0.002 0.000 0.281 82 G C 0.551 175.364 174.900 -0.146 0.000 1.236 82 G CA -0.566 44.408 45.100 -0.211 0.000 0.969 82 G HN 0.849 nan 8.290 nan 0.000 0.504 83 K N -0.463 119.882 120.400 -0.091 0.000 2.026 83 K HA -0.086 4.235 4.320 0.002 0.000 0.208 83 K C 2.747 179.319 176.600 -0.046 0.000 1.048 83 K CA 1.525 57.775 56.287 -0.063 0.000 0.929 83 K CB -0.367 32.108 32.500 -0.042 0.000 0.713 83 K HN 0.442 nan 8.250 nan 0.000 0.439 84 A N 1.321 124.125 122.820 -0.027 0.000 1.892 84 A HA -0.207 4.115 4.320 0.002 0.000 0.218 84 A C 2.061 179.640 177.584 -0.007 0.000 1.188 84 A CA 1.662 53.699 52.037 -0.001 0.000 0.631 84 A CB -0.717 18.303 19.000 0.033 0.000 0.822 84 A HN 0.396 nan 8.150 nan 0.000 0.447 85 L N -0.441 120.757 121.223 -0.043 0.000 2.027 85 L HA -0.089 4.253 4.340 0.002 0.000 0.206 85 L C 2.242 179.083 176.870 -0.049 0.000 1.074 85 L CA 2.254 57.059 54.840 -0.058 0.000 0.745 85 L CB -0.556 41.395 42.059 -0.179 0.000 0.898 85 L HN 0.345 nan 8.230 nan 0.000 0.433 86 K N -0.536 119.823 120.400 -0.068 0.000 2.063 86 K HA -0.180 4.141 4.320 0.002 0.000 0.208 86 K C 1.745 178.327 176.600 -0.030 0.000 1.048 86 K CA 1.621 57.876 56.287 -0.053 0.000 0.928 86 K CB -0.206 32.253 32.500 -0.068 0.000 0.713 86 K HN 0.380 nan 8.250 nan 0.000 0.442 87 D N 0.445 120.831 120.400 -0.025 0.000 2.117 87 D HA -0.115 4.527 4.640 0.002 0.000 0.198 87 D C 1.718 178.015 176.300 -0.004 0.000 0.982 87 D CA 1.156 55.148 54.000 -0.013 0.000 0.828 87 D CB -0.196 40.598 40.800 -0.009 0.000 0.967 87 D HN 0.191 nan 8.370 nan 0.000 0.464 88 A N 0.527 123.348 122.820 0.002 0.000 2.076 88 A HA -0.111 4.210 4.320 0.002 0.000 0.220 88 A C 2.149 179.738 177.584 0.010 0.000 1.160 88 A CA 1.694 53.739 52.037 0.012 0.000 0.653 88 A CB -0.341 18.674 19.000 0.025 0.000 0.801 88 A HN 0.268 nan 8.150 nan 0.000 0.455 89 V N -4.757 115.159 119.914 0.003 0.000 3.578 89 V HA 0.152 4.273 4.120 0.002 0.000 0.290 89 V C 0.662 176.755 176.094 -0.000 0.000 1.376 89 V CA 0.153 62.455 62.300 0.004 0.000 1.083 89 V CB -0.624 31.201 31.823 0.004 0.000 0.911 89 V HN 0.185 nan 8.190 nan 0.000 0.433 90 K N 0.000 120.398 120.400 -0.004 0.000 2.780 90 K HA 0.000 4.321 4.320 0.002 0.000 0.191 90 K CA 0.000 56.284 56.287 -0.005 0.000 0.838 90 K CB 0.000 32.495 32.500 -0.008 0.000 1.064 90 K HN 0.000 nan 8.250 nan 0.000 0.543