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 2q30_1_A DATA FIRST_RESID 4 DATA SEQUENCE HXKSHNLLEA VRFDDQRFVX ELVHESENFK IVSFTFKAGQ ELPVHSHNIE DATA SEQUENCE GELNIVVLEG EGEFVGDGDA VIPAPRGAVL VAPISTPHGV RAVTDXKVLV DATA SEQUENCE TIAPPI 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 4 H HA 0.000 nan 4.556 nan 0.000 0.296 4 H C 0.000 175.344 175.328 0.027 0.000 0.993 4 H CA 0.000 56.071 56.048 0.038 0.000 1.023 4 H CB 0.000 nan 29.762 nan 0.000 1.292 7 S N 2.315 117.860 115.700 -0.258 0.000 2.607 7 S HA 0.707 5.182 4.470 0.008 0.000 0.303 7 S C -1.071 173.260 174.600 -0.450 0.000 1.086 7 S CA -0.726 57.341 58.200 -0.221 0.000 0.995 7 S CB 1.120 64.262 63.200 -0.096 0.000 1.084 7 S HN 0.577 nan 8.310 nan 0.000 0.507 8 H N 1.652 120.707 119.070 -0.025 0.000 2.744 8 H HA 0.369 4.931 4.556 0.008 0.000 0.339 8 H C -1.066 174.247 175.328 -0.025 0.000 1.004 8 H CA -0.804 55.229 56.048 -0.025 0.000 1.257 8 H CB 1.317 31.061 29.762 -0.030 0.000 1.552 8 H HN 0.578 nan 8.280 nan 0.000 0.522 9 N N 3.868 122.607 118.700 0.065 0.000 2.663 9 N HA 0.091 4.836 4.740 0.008 0.000 0.250 9 N C 1.333 176.862 175.510 0.031 0.000 1.129 9 N CA -0.132 52.938 53.050 0.033 0.000 0.995 9 N CB 0.726 39.219 38.487 0.010 0.000 1.324 9 N HN 0.556 nan 8.380 nan 0.000 0.512 10 L N 0.481 121.723 121.223 0.032 0.000 2.362 10 L HA -0.014 4.330 4.340 0.008 0.000 0.219 10 L C 1.346 178.208 176.870 -0.013 0.000 1.134 10 L CA 0.914 55.756 54.840 0.004 0.000 0.807 10 L CB 0.004 42.060 42.059 -0.006 0.000 0.927 10 L HN 0.401 nan 8.230 nan 0.000 0.447 11 L N -1.019 120.203 121.223 -0.001 0.000 2.640 11 L HA 0.064 4.409 4.340 0.008 0.000 0.230 11 L C 2.105 178.973 176.870 -0.005 0.000 1.123 11 L CA -0.001 54.837 54.840 -0.004 0.000 0.900 11 L CB 0.026 42.093 42.059 0.013 0.000 1.146 11 L HN 0.208 nan 8.230 nan 0.000 0.484 12 E N 1.501 121.698 120.200 -0.006 0.000 2.106 12 E HA -0.040 4.315 4.350 0.008 0.000 0.192 12 E C 0.538 177.131 176.600 -0.012 0.000 0.984 12 E CA 0.836 57.234 56.400 -0.004 0.000 0.806 12 E CB 0.318 30.017 29.700 -0.002 0.000 0.750 12 E HN 0.354 nan 8.360 nan 0.000 0.458 13 A N 0.783 123.585 122.820 -0.029 0.000 2.509 13 A HA 0.405 4.729 4.320 0.008 0.000 0.282 13 A C -0.663 176.866 177.584 -0.093 0.000 1.054 13 A CA -0.657 51.353 52.037 -0.044 0.000 0.820 13 A CB 0.919 19.900 19.000 -0.031 0.000 1.333 13 A HN 0.139 nan 8.150 nan 0.000 0.409 14 V N -0.095 119.728 119.914 -0.152 0.000 2.716 14 V HA 0.905 5.030 4.120 0.008 0.000 0.304 14 V C 0.037 175.900 176.094 -0.386 0.000 1.053 14 V CA -0.894 61.227 62.300 -0.298 0.000 0.984 14 V CB 1.485 33.063 31.823 -0.408 0.000 1.021 14 V HN 0.817 nan 8.190 nan 0.000 0.467 15 R N 2.591 122.840 120.500 -0.419 0.000 2.343 15 R HA 0.713 5.058 4.340 0.008 0.000 0.320 15 R C -1.142 174.925 176.300 -0.389 0.000 0.956 15 R CA -0.396 55.520 56.100 -0.307 0.000 0.836 15 R CB 1.125 31.327 30.300 -0.164 0.000 1.151 15 R HN 0.731 nan 8.270 nan 0.000 0.450 16 F N 0.433 120.383 119.950 -0.000 0.000 2.497 16 F HA 0.586 5.128 4.527 0.026 0.000 0.331 16 F C 0.616 176.415 175.800 -0.002 0.000 1.060 16 F CA -1.106 56.900 58.000 0.009 0.000 0.989 16 F CB 1.599 40.615 39.000 0.026 0.000 1.245 16 F HN 0.399 nan 8.300 nan 0.000 0.486 17 D N 0.621 121.160 120.400 0.233 0.000 2.788 17 D HA 0.177 4.821 4.640 0.008 0.000 0.247 17 D C -0.279 176.082 176.300 0.102 0.000 1.236 17 D CA -0.322 53.742 54.000 0.107 0.000 0.898 17 D CB 1.579 42.397 40.800 0.030 0.000 1.401 17 D HN 0.420 nan 8.370 nan 0.000 0.549 18 D N 1.604 122.043 120.400 0.065 0.000 2.312 18 D HA -0.085 4.560 4.640 0.008 0.000 0.211 18 D C 1.441 177.762 176.300 0.036 0.000 0.964 18 D CA 0.847 54.871 54.000 0.040 0.000 0.877 18 D CB 0.549 41.359 40.800 0.017 0.000 0.924 18 D HN 0.433 nan 8.370 nan 0.000 0.515 19 Q N -0.085 119.730 119.800 0.024 0.000 2.302 19 Q HA 0.106 4.451 4.340 0.008 0.000 0.202 19 Q C 0.705 176.713 176.000 0.012 0.000 0.936 19 Q CA 0.604 56.413 55.803 0.011 0.000 0.886 19 Q CB 0.777 29.509 28.738 -0.009 0.000 0.986 19 Q HN 0.430 nan 8.270 nan 0.000 0.487 20 R N -1.250 119.251 120.500 0.002 0.000 2.741 20 R HA 0.359 4.704 4.340 0.008 0.000 0.276 20 R C -0.692 175.603 176.300 -0.007 0.000 1.028 20 R CA -0.903 55.184 56.100 -0.021 0.000 0.865 20 R CB 0.048 30.232 30.300 -0.194 0.000 1.268 20 R HN -0.103 nan 8.270 nan 0.000 0.475 21 F N 0.330 120.348 119.950 0.112 0.000 2.545 21 F HA 0.484 5.005 4.527 -0.010 0.000 0.348 21 F C -0.159 175.624 175.800 -0.030 0.000 1.163 21 F CA -0.661 57.347 58.000 0.012 0.000 1.331 21 F CB 0.220 39.172 39.000 -0.080 0.000 1.138 21 F HN 0.149 nan 8.300 nan 0.000 0.602 25 L N 3.739 124.859 121.223 -0.171 0.000 2.360 25 L HA 0.195 4.540 4.340 0.008 0.000 0.276 25 L C 0.110 176.887 176.870 -0.156 0.000 1.121 25 L CA 0.571 55.322 54.840 -0.149 0.000 0.845 25 L CB 1.097 43.095 42.059 -0.102 0.000 1.143 25 L HN 0.649 nan 8.230 nan 0.000 0.452 26 V N 3.902 123.703 119.914 -0.188 0.000 2.581 26 V HA 0.153 4.278 4.120 0.008 0.000 0.240 26 V C 0.062 176.045 176.094 -0.186 0.000 1.054 26 V CA 0.623 62.742 62.300 -0.302 0.000 1.076 26 V CB -0.388 31.211 31.823 -0.374 0.000 0.748 26 V HN 0.936 nan 8.190 nan 0.000 0.474 27 H N -0.694 118.258 119.070 -0.198 0.000 3.046 27 H HA 0.606 5.166 4.556 0.007 0.000 0.363 27 H C -1.182 174.132 175.328 -0.024 0.000 1.203 27 H CA -0.591 55.409 56.048 -0.081 0.000 1.169 27 H CB 1.881 31.600 29.762 -0.071 0.000 1.851 27 H HN 0.219 nan 8.280 nan 0.000 0.546 28 E N 3.094 123.004 120.200 -0.483 0.000 2.291 28 E HA 0.530 4.885 4.350 0.008 0.000 0.276 28 E C -1.510 174.883 176.600 -0.344 0.000 0.896 28 E CA -0.505 55.739 56.400 -0.260 0.000 0.774 28 E CB 1.399 31.025 29.700 -0.123 0.000 1.227 28 E HN 0.716 nan 8.360 nan 0.000 0.413 29 S N 2.108 117.748 115.700 -0.100 0.000 2.776 29 S HA 0.229 4.704 4.470 0.008 0.000 0.292 29 S C 0.991 175.603 174.600 0.020 0.000 1.187 29 S CA -0.395 57.788 58.200 -0.028 0.000 0.834 29 S CB 1.016 64.276 63.200 0.100 0.000 1.199 29 S HN 0.652 nan 8.310 nan 0.000 0.514 30 E N 1.121 121.322 120.200 0.002 0.000 2.209 30 E HA -0.228 4.127 4.350 0.008 0.000 0.196 30 E C 0.805 177.390 176.600 -0.024 0.000 0.993 30 E CA 1.414 57.808 56.400 -0.010 0.000 0.819 30 E CB -0.571 29.116 29.700 -0.021 0.000 0.745 30 E HN 0.545 nan 8.360 nan 0.000 0.477 31 N N 0.342 119.002 118.700 -0.067 0.000 2.278 31 N HA 0.067 4.812 4.740 0.008 0.000 0.181 31 N C 0.429 175.872 175.510 -0.112 0.000 1.023 31 N CA 0.934 53.860 53.050 -0.207 0.000 0.862 31 N CB 0.138 38.336 38.487 -0.483 0.000 1.003 31 N HN 0.222 nan 8.380 nan 0.000 0.431 32 F N -0.771 119.219 119.950 0.068 0.000 2.741 32 F HA 0.557 5.090 4.527 0.010 0.000 0.313 32 F C -0.711 175.134 175.800 0.074 0.000 1.153 32 F CA -2.131 55.907 58.000 0.064 0.000 0.931 32 F CB 0.905 39.942 39.000 0.062 0.000 1.335 32 F HN -0.366 nan 8.300 nan 0.000 0.460 33 K N 1.601 122.156 120.400 0.259 0.000 2.292 33 K HA 0.798 5.123 4.320 0.008 0.000 0.257 33 K C -1.800 174.798 176.600 -0.004 0.000 0.940 33 K CA -0.550 55.797 56.287 0.099 0.000 0.811 33 K CB 1.603 34.137 32.500 0.057 0.000 1.120 33 K HN 0.767 nan 8.250 nan 0.000 0.428 34 I N 4.703 125.235 120.570 -0.063 0.000 2.418 34 I HA 0.349 4.524 4.170 0.008 0.000 0.287 34 I C -1.010 175.036 176.117 -0.118 0.000 1.008 34 I CA -1.126 60.090 61.300 -0.141 0.000 1.104 34 I CB 1.909 39.757 38.000 -0.254 0.000 1.264 34 I HN 0.263 nan 8.210 nan 0.000 0.438 35 V N 4.004 123.856 119.914 -0.103 0.000 2.841 35 V HA 0.517 4.642 4.120 0.008 0.000 0.310 35 V C -0.093 175.868 176.094 -0.223 0.000 1.090 35 V CA -0.655 61.528 62.300 -0.195 0.000 0.930 35 V CB 2.209 33.901 31.823 -0.218 0.000 1.014 35 V HN 0.839 nan 8.190 nan 0.000 0.425 36 S N 2.408 117.904 115.700 -0.340 0.000 2.593 36 S HA 0.879 5.354 4.470 0.008 0.000 0.297 36 S C -1.172 173.109 174.600 -0.531 0.000 1.112 36 S CA -0.524 57.528 58.200 -0.247 0.000 1.043 36 S CB 1.466 64.570 63.200 -0.160 0.000 1.054 36 S HN 0.393 nan 8.310 nan 0.000 0.516 37 F N 0.293 120.191 119.950 -0.088 0.000 2.536 37 F HA 0.469 4.999 4.527 0.005 0.000 0.322 37 F C 0.128 175.665 175.800 -0.439 0.000 1.144 37 F CA -0.496 57.332 58.000 -0.287 0.000 0.924 37 F CB 2.565 41.358 39.000 -0.344 0.000 1.181 37 F HN 0.554 nan 8.300 nan 0.000 0.438 38 T N 4.019 118.373 114.554 -0.332 0.000 2.792 38 T HA 0.637 4.992 4.350 0.008 0.000 0.280 38 T C -0.985 173.601 174.700 -0.191 0.000 0.990 38 T CA -0.511 61.469 62.100 -0.199 0.000 0.960 38 T CB 0.557 69.296 68.868 -0.213 0.000 0.939 38 T HN 0.184 nan 8.240 nan 0.000 0.439 39 F N 1.960 122.112 119.950 0.336 0.000 2.532 39 F HA 0.522 5.046 4.527 -0.004 0.000 0.321 39 F C 0.601 176.615 175.800 0.357 0.000 1.089 39 F CA -1.404 56.796 58.000 0.335 0.000 0.926 39 F CB 1.395 40.518 39.000 0.206 0.000 1.168 39 F HN 0.075 nan 8.300 nan 0.000 0.459 40 K N 1.407 122.047 120.400 0.400 0.000 2.154 40 K HA 0.544 4.869 4.320 0.008 0.000 0.264 40 K C -0.080 176.592 176.600 0.120 0.000 1.008 40 K CA -0.504 55.825 56.287 0.070 0.000 0.937 40 K CB 1.218 33.687 32.500 -0.051 0.000 1.002 40 K HN 0.774 nan 8.250 nan 0.000 0.469 41 A N 0.563 123.395 122.820 0.019 0.000 2.567 41 A HA 0.330 4.654 4.320 0.008 0.000 0.240 41 A C 1.283 178.878 177.584 0.018 0.000 1.053 41 A CA 1.209 53.253 52.037 0.012 0.000 0.755 41 A CB -0.811 18.176 19.000 -0.022 0.000 0.978 41 A HN 0.905 nan 8.150 nan 0.000 0.507 42 G N 1.324 110.127 108.800 0.005 0.000 2.225 42 G HA2 -0.236 3.729 3.960 0.008 0.000 0.254 42 G HA3 -0.236 3.729 3.960 0.008 0.000 0.254 42 G C 0.308 175.233 174.900 0.041 0.000 0.988 42 G CA 0.586 45.690 45.100 0.006 0.000 0.625 42 G HN 0.966 nan 8.290 nan 0.000 0.527 43 Q N 0.243 120.109 119.800 0.110 0.000 2.382 43 Q HA 0.624 4.969 4.340 0.008 0.000 0.229 43 Q C -0.057 176.025 176.000 0.137 0.000 1.006 43 Q CA 0.094 56.034 55.803 0.228 0.000 0.916 43 Q CB 1.153 30.149 28.738 0.431 0.000 1.235 43 Q HN 0.493 nan 8.270 nan 0.000 0.512 44 E N 0.915 121.262 120.200 0.245 0.000 2.343 44 E HA 0.276 4.631 4.350 0.008 0.000 0.278 44 E C -1.941 174.763 176.600 0.174 0.000 0.910 44 E CA -0.778 55.654 56.400 0.053 0.000 0.757 44 E CB 1.467 31.178 29.700 0.018 0.000 1.218 44 E HN 0.340 nan 8.360 nan 0.000 0.435 45 L N 5.369 126.545 121.223 -0.078 0.000 2.261 45 L HA 0.491 4.836 4.340 0.008 0.000 0.289 45 L C -2.615 174.184 176.870 -0.119 0.000 1.059 45 L CA -1.768 52.846 54.840 -0.376 0.000 0.816 45 L CB 0.697 42.417 42.059 -0.565 0.000 1.191 45 L HN 0.365 nan 8.230 nan 0.000 0.431 46 P HA 0.033 nan 4.420 nan 0.000 0.269 46 P C -0.661 176.667 177.300 0.047 0.000 1.215 46 P CA -0.291 62.828 63.100 0.032 0.000 0.780 46 P CB 0.449 32.190 31.700 0.068 0.000 0.898 47 V N 4.672 124.585 119.914 -0.002 0.000 2.617 47 V HA 0.082 4.207 4.120 0.008 0.000 0.304 47 V C 0.767 176.830 176.094 -0.052 0.000 1.040 47 V CA 1.019 63.278 62.300 -0.067 0.000 1.149 47 V CB -1.031 30.748 31.823 -0.073 0.000 0.914 47 V HN 0.788 nan 8.190 nan 0.000 0.487 48 H N 2.279 121.142 119.070 -0.345 0.000 2.948 48 H HA 0.790 5.349 4.556 0.005 0.000 0.315 48 H C -0.932 174.068 175.328 -0.546 0.000 1.360 48 H CA -0.474 55.355 56.048 -0.365 0.000 1.125 48 H CB 1.855 31.427 29.762 -0.317 0.000 1.844 48 H HN 0.617 nan 8.280 nan 0.000 0.529 49 S N -0.222 115.254 115.700 -0.374 0.000 2.588 49 S HA 0.439 4.913 4.470 0.008 0.000 0.269 49 S C -1.684 172.782 174.600 -0.222 0.000 1.157 49 S CA -0.955 57.082 58.200 -0.272 0.000 0.824 49 S CB 2.098 65.224 63.200 -0.124 0.000 1.126 49 S HN 0.821 nan 8.310 nan 0.000 0.464 50 H N 0.081 119.219 119.070 0.114 0.000 2.505 50 H HA 0.591 5.152 4.556 0.008 0.000 0.338 50 H C 0.683 176.053 175.328 0.070 0.000 1.057 50 H CA 0.093 56.203 56.048 0.103 0.000 1.202 50 H CB 1.005 30.841 29.762 0.124 0.000 1.466 50 H HN 0.911 nan 8.280 nan 0.000 0.499 51 N N 5.197 123.984 118.700 0.144 0.000 2.892 51 N HA 0.317 5.062 4.740 0.008 0.000 0.300 51 N C 0.031 175.596 175.510 0.091 0.000 1.211 51 N CA 0.258 53.362 53.050 0.090 0.000 1.158 51 N CB -0.762 37.760 38.487 0.058 0.000 1.455 51 N HN 0.589 nan 8.380 nan 0.000 0.524 52 I N -5.561 115.068 120.570 0.099 0.000 3.263 52 I HA 0.847 5.022 4.170 0.008 0.000 0.314 52 I C 0.096 176.249 176.117 0.060 0.000 1.269 52 I CA -1.327 60.017 61.300 0.073 0.000 0.942 52 I CB 1.340 39.382 38.000 0.070 0.000 1.305 52 I HN 0.303 nan 8.210 nan 0.000 0.474 53 E N 0.968 121.193 120.200 0.042 0.000 2.371 53 E HA 0.660 5.014 4.350 0.008 0.000 0.257 53 E C 0.308 176.927 176.600 0.032 0.000 1.134 53 E CA -0.006 56.413 56.400 0.031 0.000 0.919 53 E CB 0.418 30.131 29.700 0.022 0.000 1.025 53 E HN 2.071 nan 8.360 nan 0.000 0.438 54 G N -0.074 108.741 108.800 0.024 0.000 2.541 54 G HA2 0.180 4.145 3.960 0.008 0.000 0.686 54 G HA3 0.180 4.145 3.960 0.008 0.000 0.686 54 G C -0.615 174.294 174.900 0.015 0.000 1.286 54 G CA -0.155 44.958 45.100 0.023 0.000 0.894 54 G HN 0.802 nan 8.290 nan 0.000 0.575 55 E N -1.324 118.881 120.200 0.008 0.000 2.392 55 E HA 0.747 5.102 4.350 0.008 0.000 0.269 55 E C -0.055 176.527 176.600 -0.030 0.000 0.924 55 E CA -0.873 55.515 56.400 -0.020 0.000 0.784 55 E CB 2.337 32.023 29.700 -0.023 0.000 1.292 55 E HN 0.925 nan 8.360 nan 0.000 0.447 56 L N -0.551 120.617 121.223 -0.091 0.000 2.333 56 L HA 0.723 5.068 4.340 0.008 0.000 0.263 56 L C -1.113 175.684 176.870 -0.123 0.000 1.014 56 L CA -1.084 53.695 54.840 -0.101 0.000 0.820 56 L CB 1.819 43.778 42.059 -0.167 0.000 1.352 56 L HN 0.541 nan 8.230 nan 0.000 0.421 57 N N 0.792 119.439 118.700 -0.087 0.000 2.238 57 N HA 0.697 5.442 4.740 0.008 0.000 0.302 57 N C -1.515 173.951 175.510 -0.073 0.000 1.072 57 N CA -0.715 52.275 53.050 -0.101 0.000 0.792 57 N CB 2.224 40.672 38.487 -0.064 0.000 1.425 57 N HN 0.764 nan 8.380 nan 0.000 0.478 58 I N 1.763 122.275 120.570 -0.097 0.000 2.382 58 I HA 0.362 4.537 4.170 0.008 0.000 0.286 58 I C -0.846 175.331 176.117 0.100 0.000 1.002 58 I CA -1.250 60.066 61.300 0.026 0.000 1.135 58 I CB 1.766 39.804 38.000 0.063 0.000 1.288 58 I HN 0.317 nan 8.210 nan 0.000 0.448 59 V N 7.004 126.996 119.914 0.131 0.000 2.398 59 V HA 0.289 4.414 4.120 0.008 0.000 0.286 59 V C 0.176 176.371 176.094 0.169 0.000 1.026 59 V CA -0.786 61.597 62.300 0.138 0.000 0.868 59 V CB 1.946 33.813 31.823 0.074 0.000 0.982 59 V HN 0.385 nan 8.190 nan 0.000 0.443 60 V N 6.835 126.854 119.914 0.176 0.000 2.405 60 V HA 0.187 4.311 4.120 0.008 0.000 0.264 60 V C 1.044 177.192 176.094 0.090 0.000 1.048 60 V CA 0.068 62.441 62.300 0.121 0.000 0.966 60 V CB 0.759 32.613 31.823 0.052 0.000 1.015 60 V HN 0.757 nan 8.190 nan 0.000 0.477 61 L N 2.559 123.836 121.223 0.090 0.000 2.202 61 L HA 0.268 4.613 4.340 0.008 0.000 0.205 61 L C 0.873 177.780 176.870 0.062 0.000 1.083 61 L CA 0.786 55.667 54.840 0.068 0.000 0.790 61 L CB 0.144 42.240 42.059 0.062 0.000 0.942 61 L HN 0.670 nan 8.230 nan 0.000 0.452 62 E N -0.899 119.346 120.200 0.076 0.000 2.352 62 E HA 0.520 4.874 4.350 0.008 0.000 0.280 62 E C -0.380 176.269 176.600 0.083 0.000 0.930 62 E CA 0.191 56.636 56.400 0.074 0.000 0.765 62 E CB 1.667 31.415 29.700 0.080 0.000 1.219 62 E HN 0.197 nan 8.360 nan 0.000 0.434 63 G N 2.485 111.322 108.800 0.062 0.000 2.760 63 G HA2 -0.116 3.849 3.960 0.008 0.000 0.246 63 G HA3 -0.116 3.849 3.960 0.008 0.000 0.246 63 G C -0.899 174.004 174.900 0.005 0.000 1.359 63 G CA -0.141 44.987 45.100 0.048 0.000 0.861 63 G HN 0.584 nan 8.290 nan 0.000 0.541 64 E N -0.602 119.584 120.200 -0.023 0.000 2.288 64 E HA 0.663 5.017 4.350 0.008 0.000 0.268 64 E C 0.452 176.979 176.600 -0.121 0.000 0.885 64 E CA -0.228 56.128 56.400 -0.075 0.000 0.767 64 E CB 1.972 31.634 29.700 -0.063 0.000 1.220 64 E HN 1.235 nan 8.360 nan 0.000 0.427 65 G N 1.304 109.984 108.800 -0.200 0.000 2.677 65 G HA2 0.410 4.374 3.960 0.008 0.000 0.283 65 G HA3 0.410 4.374 3.960 0.008 0.000 0.283 65 G C -1.358 173.349 174.900 -0.321 0.000 1.221 65 G CA -0.566 44.377 45.100 -0.261 0.000 0.851 65 G HN 0.403 nan 8.290 nan 0.000 0.504 66 E N -0.655 119.325 120.200 -0.366 0.000 2.314 66 E HA 0.467 4.822 4.350 0.008 0.000 0.272 66 E C -1.629 174.753 176.600 -0.363 0.000 0.884 66 E CA -0.609 55.589 56.400 -0.337 0.000 0.753 66 E CB 2.588 32.181 29.700 -0.178 0.000 1.213 66 E HN 0.196 nan 8.360 nan 0.000 0.432 67 F N 1.463 121.367 119.950 -0.076 0.000 2.420 67 F HA 0.249 4.785 4.527 0.016 0.000 0.352 67 F C 0.230 175.992 175.800 -0.063 0.000 1.108 67 F CA -0.628 57.331 58.000 -0.069 0.000 1.162 67 F CB 0.711 39.683 39.000 -0.047 0.000 1.118 67 F HN 0.085 nan 8.300 nan 0.000 0.510 68 V N 2.693 122.674 119.914 0.113 0.000 2.630 68 V HA 0.911 5.036 4.120 0.008 0.000 0.305 68 V C 0.382 176.495 176.094 0.032 0.000 1.046 68 V CA -0.506 61.815 62.300 0.035 0.000 0.934 68 V CB 1.327 33.139 31.823 -0.017 0.000 1.003 68 V HN 0.932 nan 8.190 nan 0.000 0.451 69 G N 1.238 110.045 108.800 0.011 0.000 3.166 69 G HA2 0.448 4.412 3.960 0.008 0.000 0.267 69 G HA3 0.448 4.412 3.960 0.008 0.000 0.267 69 G C -1.135 173.754 174.900 -0.019 0.000 1.256 69 G CA -0.585 44.512 45.100 -0.005 0.000 0.859 69 G HN 0.617 nan 8.290 nan 0.000 0.590 70 D N -0.411 119.977 120.400 -0.020 0.000 2.531 70 D HA 0.379 5.024 4.640 0.008 0.000 0.239 70 D C 1.424 177.716 176.300 -0.014 0.000 1.144 70 D CA 1.989 55.977 54.000 -0.020 0.000 0.869 70 D CB 0.233 41.023 40.800 -0.017 0.000 1.160 70 D HN 1.460 nan 8.370 nan 0.000 0.484 71 G N 3.791 112.582 108.800 -0.015 0.000 2.160 71 G HA2 -0.363 3.602 3.960 0.008 0.000 0.251 71 G HA3 -0.363 3.602 3.960 0.008 0.000 0.251 71 G C 0.672 175.565 174.900 -0.011 0.000 1.008 71 G CA 0.563 45.656 45.100 -0.011 0.000 0.724 71 G HN 0.939 nan 8.290 nan 0.000 0.514 72 D N -2.275 118.117 120.400 -0.013 0.000 2.981 72 D HA -0.070 4.575 4.640 0.008 0.000 0.223 72 D C 0.969 177.263 176.300 -0.011 0.000 1.151 72 D CA 1.887 55.879 54.000 -0.014 0.000 0.827 72 D CB -1.219 39.573 40.800 -0.014 0.000 1.101 72 D HN 1.807 nan 8.370 nan 0.000 0.426 73 A N -0.209 122.607 122.820 -0.006 0.000 2.425 73 A HA 0.539 4.863 4.320 0.008 0.000 0.249 73 A C 0.524 178.111 177.584 0.007 0.000 1.084 73 A CA 0.241 52.277 52.037 -0.001 0.000 0.781 73 A CB 0.772 19.773 19.000 0.001 0.000 1.019 73 A HN 0.803 nan 8.150 nan 0.000 0.490 74 V N 0.595 120.513 119.914 0.007 0.000 2.769 74 V HA 0.803 4.928 4.120 0.008 0.000 0.312 74 V C -0.495 175.618 176.094 0.031 0.000 1.061 74 V CA -0.832 61.476 62.300 0.013 0.000 0.931 74 V CB 1.566 33.378 31.823 -0.018 0.000 1.010 74 V HN 0.669 nan 8.190 nan 0.000 0.433 75 I N 3.537 124.149 120.570 0.069 0.000 2.436 75 I HA 0.490 4.665 4.170 0.008 0.000 0.289 75 I C -2.540 173.597 176.117 0.033 0.000 1.010 75 I CA -2.229 59.133 61.300 0.102 0.000 1.098 75 I CB 2.543 40.678 38.000 0.225 0.000 1.266 75 I HN 0.450 nan 8.210 nan 0.000 0.434 76 P HA 0.040 nan 4.420 nan 0.000 0.265 76 P C -0.702 176.500 177.300 -0.164 0.000 1.193 76 P CA -0.096 62.950 63.100 -0.090 0.000 0.765 76 P CB 0.668 32.340 31.700 -0.047 0.000 0.823 77 A N 4.953 127.561 122.820 -0.353 0.000 3.105 77 A HA 0.440 4.764 4.320 0.008 0.000 0.336 77 A C -2.313 175.099 177.584 -0.287 0.000 1.042 77 A CA -1.439 50.250 52.037 -0.580 0.000 0.851 77 A CB 0.096 18.268 19.000 -1.381 0.000 1.068 77 A HN 0.325 nan 8.150 nan 0.000 0.477 78 P HA 0.099 nan 4.420 nan 0.000 0.275 78 P C -0.052 177.225 177.300 -0.038 0.000 1.266 78 P CA -0.526 62.531 63.100 -0.071 0.000 0.793 78 P CB 0.600 32.281 31.700 -0.032 0.000 1.074 79 R N -0.074 120.418 120.500 -0.014 0.000 2.585 79 R HA 0.204 4.549 4.340 0.008 0.000 0.275 79 R C 1.221 177.538 176.300 0.029 0.000 1.018 79 R CA 1.410 57.517 56.100 0.013 0.000 1.072 79 R CB -0.981 29.330 30.300 0.019 0.000 0.953 79 R HN 0.857 nan 8.270 nan 0.000 0.419 80 G N 1.877 110.706 108.800 0.047 0.000 2.179 80 G HA2 -0.320 3.645 3.960 0.008 0.000 0.260 80 G HA3 -0.320 3.645 3.960 0.008 0.000 0.260 80 G C 0.084 175.032 174.900 0.079 0.000 0.977 80 G CA 0.115 45.249 45.100 0.056 0.000 0.641 80 G HN 0.935 nan 8.290 nan 0.000 0.533 81 A N -0.568 122.316 122.820 0.107 0.000 2.371 81 A HA 0.733 5.057 4.320 0.008 0.000 0.257 81 A C 0.296 178.041 177.584 0.268 0.000 1.089 81 A CA 0.495 52.643 52.037 0.186 0.000 0.794 81 A CB 1.533 20.664 19.000 0.217 0.000 1.029 81 A HN 1.660 nan 8.150 nan 0.000 0.488 82 V N 3.933 123.961 119.914 0.190 0.000 2.531 82 V HA 0.605 4.730 4.120 0.008 0.000 0.301 82 V C -1.138 174.855 176.094 -0.168 0.000 1.034 82 V CA -0.726 61.609 62.300 0.058 0.000 0.865 82 V CB 1.494 33.324 31.823 0.012 0.000 0.995 82 V HN 0.970 nan 8.190 nan 0.000 0.424 83 L N 7.618 128.524 121.223 -0.529 0.000 2.295 83 L HA 0.790 5.135 4.340 0.008 0.000 0.285 83 L C -0.794 175.839 176.870 -0.396 0.000 1.035 83 L CA 0.156 54.534 54.840 -0.769 0.000 0.806 83 L CB 1.821 42.978 42.059 -1.504 0.000 1.214 83 L HN 0.519 nan 8.230 nan 0.000 0.426 84 V N 4.577 124.327 119.914 -0.274 0.000 2.540 84 V HA 0.974 5.098 4.120 0.008 0.000 0.302 84 V C -0.149 175.840 176.094 -0.175 0.000 1.035 84 V CA -0.122 62.068 62.300 -0.184 0.000 0.873 84 V CB 1.037 32.792 31.823 -0.113 0.000 0.992 84 V HN 1.046 nan 8.190 nan 0.000 0.428 85 A N 5.866 128.585 122.820 -0.170 0.000 2.604 85 A HA 0.922 5.247 4.320 0.008 0.000 0.295 85 A C -3.267 174.247 177.584 -0.115 0.000 1.067 85 A CA -1.558 50.394 52.037 -0.143 0.000 0.683 85 A CB 2.074 20.967 19.000 -0.177 0.000 1.281 85 A HN 0.581 nan 8.150 nan 0.000 0.407 86 P HA 0.253 nan 4.420 nan 0.000 0.269 86 P C 0.781 178.069 177.300 -0.019 0.000 1.209 86 P CA -0.106 62.976 63.100 -0.030 0.000 0.776 86 P CB 0.394 32.091 31.700 -0.006 0.000 0.876 87 I N 1.244 121.823 120.570 0.015 0.000 2.335 87 I HA -0.275 3.899 4.170 0.008 0.000 0.251 87 I C 1.978 178.201 176.117 0.177 0.000 1.129 87 I CA 1.996 63.357 61.300 0.102 0.000 1.402 87 I CB -0.550 37.528 38.000 0.129 0.000 1.069 87 I HN 0.388 nan 8.210 nan 0.000 0.424 88 S N -1.249 114.513 115.700 0.104 0.000 2.515 88 S HA -0.008 4.466 4.470 0.008 0.000 0.231 88 S C 1.029 175.660 174.600 0.052 0.000 0.987 88 S CA 0.156 58.403 58.200 0.078 0.000 0.936 88 S CB -0.705 62.527 63.200 0.054 0.000 0.766 88 S HN 0.263 nan 8.310 nan 0.000 0.528 89 T N 4.969 119.562 114.554 0.066 0.000 2.794 89 T HA 0.356 4.710 4.350 0.008 0.000 0.296 89 T C -2.757 171.987 174.700 0.075 0.000 0.949 89 T CA -1.199 60.929 62.100 0.047 0.000 1.101 89 T CB 0.961 69.844 68.868 0.025 0.000 0.905 89 T HN 0.112 nan 8.240 nan 0.000 0.516 90 P HA 0.022 nan 4.420 nan 0.000 0.260 90 P C -0.385 176.853 177.300 -0.103 0.000 1.185 90 P CA 0.261 63.279 63.100 -0.136 0.000 0.763 90 P CB 0.112 31.756 31.700 -0.093 0.000 0.776 91 H N 1.628 120.559 119.070 -0.233 0.000 2.930 91 H HA 0.842 5.402 4.556 0.007 0.000 0.371 91 H C -0.544 174.652 175.328 -0.220 0.000 1.169 91 H CA -1.226 54.698 56.048 -0.207 0.000 1.157 91 H CB 1.978 31.606 29.762 -0.222 0.000 1.789 91 H HN 0.527 nan 8.280 nan 0.000 0.547 92 G N 0.042 108.832 108.800 -0.016 0.000 2.649 92 G HA2 0.490 4.455 3.960 0.008 0.000 0.290 92 G HA3 0.490 4.455 3.960 0.008 0.000 0.290 92 G C -1.849 173.048 174.900 -0.004 0.000 1.426 92 G CA -0.615 44.465 45.100 -0.034 0.000 0.794 92 G HN 0.538 nan 8.290 nan 0.000 0.483 93 V N 0.076 119.926 119.914 -0.107 0.000 2.760 93 V HA 0.693 4.818 4.120 0.008 0.000 0.309 93 V C -0.290 175.568 176.094 -0.393 0.000 1.077 93 V CA -0.833 61.339 62.300 -0.213 0.000 0.910 93 V CB 1.974 33.656 31.823 -0.235 0.000 1.008 93 V HN 0.839 nan 8.190 nan 0.000 0.424 94 R N 2.685 122.954 120.500 -0.386 0.000 2.480 94 R HA 0.800 5.145 4.340 0.008 0.000 0.306 94 R C -0.451 175.592 176.300 -0.428 0.000 0.958 94 R CA -0.403 55.479 56.100 -0.364 0.000 0.861 94 R CB 1.764 31.944 30.300 -0.200 0.000 1.171 94 R HN 0.897 nan 8.270 nan 0.000 0.445 95 A N 3.818 126.371 122.820 -0.445 0.000 2.289 95 A HA 0.310 4.635 4.320 0.008 0.000 0.298 95 A C 0.609 178.105 177.584 -0.146 0.000 1.208 95 A CA -0.627 51.228 52.037 -0.303 0.000 0.845 95 A CB 1.249 20.128 19.000 -0.201 0.000 1.125 95 A HN 0.639 nan 8.150 nan 0.000 0.517 96 V N 2.294 122.135 119.914 -0.121 0.000 2.426 96 V HA -0.016 4.109 4.120 0.008 0.000 0.242 96 V C 1.691 177.759 176.094 -0.044 0.000 1.036 96 V CA 2.227 64.481 62.300 -0.077 0.000 1.044 96 V CB -0.594 31.181 31.823 -0.080 0.000 0.688 96 V HN 1.004 nan 8.190 nan 0.000 0.462 97 T N -2.738 111.798 114.554 -0.031 0.000 2.922 97 T HA 0.373 4.728 4.350 0.008 0.000 0.281 97 T C -0.318 174.403 174.700 0.035 0.000 1.005 97 T CA -0.777 61.321 62.100 -0.004 0.000 0.982 97 T CB 1.425 70.296 68.868 0.004 0.000 1.158 97 T HN 0.097 nan 8.240 nan 0.000 0.566 101 V N 0.801 120.881 119.914 0.276 0.000 3.001 101 V HA 0.807 4.932 4.120 0.008 0.000 0.314 101 V C -1.537 174.685 176.094 0.214 0.000 1.099 101 V CA -1.032 61.424 62.300 0.260 0.000 0.989 101 V CB 1.806 33.837 31.823 0.346 0.000 1.040 101 V HN 0.648 nan 8.190 nan 0.000 0.434 102 L N 3.171 124.490 121.223 0.161 0.000 2.333 102 L HA 0.821 5.166 4.340 0.008 0.000 0.280 102 L C -0.643 176.296 176.870 0.115 0.000 1.004 102 L CA -0.228 54.669 54.840 0.095 0.000 0.820 102 L CB 1.823 43.896 42.059 0.023 0.000 1.247 102 L HN 0.697 nan 8.230 nan 0.000 0.416 103 V N 3.590 123.580 119.914 0.126 0.000 2.417 103 V HA 0.611 4.736 4.120 0.008 0.000 0.291 103 V C -0.166 175.943 176.094 0.024 0.000 1.024 103 V CA -0.459 61.914 62.300 0.123 0.000 0.861 103 V CB 1.828 33.823 31.823 0.287 0.000 0.985 103 V HN 0.827 nan 8.190 nan 0.000 0.436 104 T N 6.325 120.868 114.554 -0.018 0.000 2.786 104 T HA 0.678 5.033 4.350 0.008 0.000 0.283 104 T C -0.412 174.292 174.700 0.006 0.000 0.992 104 T CA -0.144 61.914 62.100 -0.069 0.000 0.954 104 T CB 0.897 69.683 68.868 -0.137 0.000 0.934 104 T HN 0.410 nan 8.240 nan 0.000 0.440 105 I N 2.655 123.255 120.570 0.050 0.000 2.389 105 I HA 0.730 4.905 4.170 0.008 0.000 0.288 105 I C -0.158 176.041 176.117 0.137 0.000 0.999 105 I CA -0.950 60.395 61.300 0.076 0.000 1.129 105 I CB 1.611 39.657 38.000 0.076 0.000 1.288 105 I HN 0.676 nan 8.210 nan 0.000 0.444 106 A N 7.450 130.339 122.820 0.115 0.000 2.408 106 A HA 0.831 5.156 4.320 0.008 0.000 0.295 106 A C -2.833 174.787 177.584 0.060 0.000 1.040 106 A CA -1.486 50.623 52.037 0.120 0.000 0.707 106 A CB 1.249 20.340 19.000 0.153 0.000 1.235 106 A HN 0.371 nan 8.150 nan 0.000 0.418 107 P HA 0.337 nan 4.420 nan 0.000 0.271 107 P C -2.604 174.730 177.300 0.057 0.000 1.233 107 P CA -0.880 62.245 63.100 0.043 0.000 0.789 107 P CB -0.147 31.565 31.700 0.019 0.000 0.951 108 P HA 0.081 nan 4.420 nan 0.000 0.274 108 P C -1.447 175.858 177.300 0.009 0.000 1.231 108 P CA -0.284 62.847 63.100 0.051 0.000 0.790 108 P CB 0.568 32.305 31.700 0.061 0.000 0.951 109 I N 0.000 120.555 120.570 -0.025 0.000 2.984 109 I HA 0.000 4.175 4.170 0.008 0.000 0.288 109 I CA 0.000 61.252 61.300 -0.080 0.000 1.566 109 I CB 0.000 37.855 38.000 -0.241 0.000 1.214 109 I HN 0.000 nan 8.210 nan 0.000 0.494