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 2x9t_1_F DATA FIRST_RESID 1 DATA SEQUENCE MRRYEVNIVL NPNLDQSQLA LEKEIIQRAL ENYGARVEKV EELGLRRLAY DATA SEQUENCE PIAKDPQGYF LWYQVEMPED RVNDLARELR IRDNVRRVMV VKSQEPFLAN DATA SEQUENCE 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.258 176.300 -0.070 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.002 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.006 0.000 1.302 2 R N 0.079 120.474 120.500 -0.175 0.000 2.668 2 R HA 0.644 4.984 4.340 -0.000 0.000 0.272 2 R C -0.794 175.094 176.300 -0.686 0.000 1.019 2 R CA -1.008 54.840 56.100 -0.421 0.000 0.894 2 R CB 3.189 33.178 30.300 -0.518 0.000 1.228 2 R HN 0.627 nan 8.270 nan 0.000 0.460 3 R N 2.168 122.365 120.500 -0.504 0.000 2.267 3 R HA 0.237 4.577 4.340 -0.000 0.000 0.319 3 R C -1.193 174.842 176.300 -0.443 0.000 1.067 3 R CA 0.138 56.029 56.100 -0.349 0.000 0.936 3 R CB 0.426 30.645 30.300 -0.135 0.000 1.006 3 R HN 0.482 nan 8.270 nan 0.000 0.452 4 Y N 1.492 121.790 120.300 -0.002 0.000 2.462 4 Y HA 0.224 4.774 4.550 -0.001 0.000 0.346 4 Y C -0.299 175.568 175.900 -0.056 0.000 0.976 4 Y CA -1.067 57.026 58.100 -0.010 0.000 1.044 4 Y CB 2.167 40.611 38.460 -0.027 0.000 1.230 4 Y HN 0.522 nan 8.280 nan 0.000 0.455 5 E N 2.172 122.464 120.200 0.152 0.000 2.206 5 E HA 0.280 4.630 4.350 -0.000 0.000 0.244 5 E C -0.982 175.585 176.600 -0.055 0.000 1.055 5 E CA -0.378 56.025 56.400 0.006 0.000 0.970 5 E CB 0.593 30.525 29.700 0.386 0.000 1.256 5 E HN 0.342 nan 8.360 nan 0.000 0.456 6 V N 3.516 123.346 119.914 -0.139 0.000 2.416 6 V HA -0.068 4.052 4.120 -0.000 0.000 0.260 6 V C 0.441 176.524 176.094 -0.018 0.000 1.018 6 V CA -0.080 62.173 62.300 -0.079 0.000 1.120 6 V CB -0.919 30.833 31.823 -0.118 0.000 1.081 6 V HN 0.483 nan 8.190 nan 0.000 0.474 7 N N 4.609 123.343 118.700 0.057 0.000 2.381 7 N HA 0.722 5.461 4.740 -0.000 0.000 0.254 7 N C -0.320 175.228 175.510 0.063 0.000 1.264 7 N CA -0.303 52.824 53.050 0.128 0.000 0.942 7 N CB 1.080 39.667 38.487 0.166 0.000 1.190 7 N HN 0.537 nan 8.380 nan 0.000 0.495 8 I N -1.087 119.506 120.570 0.040 0.000 2.961 8 I HA 0.270 4.440 4.170 -0.000 0.000 0.303 8 I C -1.518 174.506 176.117 -0.155 0.000 1.505 8 I CA -0.850 60.434 61.300 -0.026 0.000 0.964 8 I CB 2.232 40.261 38.000 0.048 0.000 1.348 8 I HN -0.001 nan 8.210 nan 0.000 0.508 9 V N 4.263 124.069 119.914 -0.181 0.000 2.610 9 V HA 0.350 4.470 4.120 -0.000 0.000 0.288 9 V C -0.694 175.331 176.094 -0.115 0.000 1.055 9 V CA -0.348 61.768 62.300 -0.306 0.000 0.902 9 V CB 1.599 33.115 31.823 -0.512 0.000 1.030 9 V HN 0.346 nan 8.190 nan 0.000 0.448 10 L N 2.939 124.163 121.223 0.003 0.000 2.416 10 L HA 0.490 4.830 4.340 -0.000 0.000 0.262 10 L C 0.934 177.827 176.870 0.039 0.000 1.093 10 L CA -0.055 54.810 54.840 0.042 0.000 0.801 10 L CB 0.615 42.731 42.059 0.095 0.000 1.191 10 L HN 0.588 nan 8.230 nan 0.000 0.459 11 N N 3.433 122.140 118.700 0.011 0.000 2.414 11 N HA -0.023 4.717 4.740 -0.000 0.000 0.268 11 N C -1.819 173.703 175.510 0.020 0.000 1.286 11 N CA -0.713 52.342 53.050 0.008 0.000 0.896 11 N CB 0.823 39.306 38.487 -0.007 0.000 1.093 11 N HN 0.341 nan 8.380 nan 0.000 0.480 12 P HA -0.007 nan 4.420 nan 0.000 0.259 12 P C -0.728 176.592 177.300 0.034 0.000 1.307 12 P CA 0.578 63.725 63.100 0.079 0.000 0.768 12 P CB 0.158 31.919 31.700 0.101 0.000 1.199 13 N N 0.047 118.748 118.700 0.001 0.000 2.664 13 N HA 0.241 4.980 4.740 -0.000 0.000 0.287 13 N C -0.045 175.447 175.510 -0.029 0.000 1.869 13 N CA -0.138 52.906 53.050 -0.009 0.000 0.832 13 N CB 0.897 39.386 38.487 0.003 0.000 1.293 13 N HN 0.160 nan 8.380 nan 0.000 0.498 14 L N -0.212 120.976 121.223 -0.059 0.000 2.464 14 L HA 0.584 4.923 4.340 -0.000 0.000 0.264 14 L C -0.111 176.715 176.870 -0.073 0.000 1.062 14 L CA -0.961 53.839 54.840 -0.067 0.000 0.935 14 L CB 0.681 42.685 42.059 -0.092 0.000 1.603 14 L HN 0.095 nan 8.230 nan 0.000 0.528 15 D N -2.388 117.969 120.400 -0.071 0.000 2.477 15 D HA 0.164 4.804 4.640 -0.000 0.000 0.234 15 D C 0.240 176.495 176.300 -0.074 0.000 1.048 15 D CA -0.743 53.220 54.000 -0.061 0.000 0.959 15 D CB 0.664 41.441 40.800 -0.038 0.000 1.408 15 D HN 0.414 nan 8.370 nan 0.000 0.496 16 Q N 0.366 120.130 119.800 -0.060 0.000 2.389 16 Q HA -0.169 4.171 4.340 -0.000 0.000 0.213 16 Q C 0.718 176.692 176.000 -0.043 0.000 0.989 16 Q CA 1.491 57.262 55.803 -0.054 0.000 0.891 16 Q CB -0.800 27.921 28.738 -0.028 0.000 0.923 16 Q HN 0.406 nan 8.270 nan 0.000 0.455 17 S N 0.429 116.106 115.700 -0.038 0.000 2.468 17 S HA 0.021 4.491 4.470 -0.000 0.000 0.226 17 S C 1.879 176.460 174.600 -0.032 0.000 1.051 17 S CA 0.297 58.481 58.200 -0.027 0.000 0.943 17 S CB 0.158 63.347 63.200 -0.019 0.000 0.810 17 S HN 0.385 nan 8.310 nan 0.000 0.509 18 Q N 1.115 120.891 119.800 -0.041 0.000 1.990 18 Q HA 0.044 4.383 4.340 -0.000 0.000 0.200 18 Q C 2.152 178.120 176.000 -0.053 0.000 0.980 18 Q CA 1.111 56.889 55.803 -0.042 0.000 0.832 18 Q CB -0.390 28.321 28.738 -0.045 0.000 0.897 18 Q HN 0.385 nan 8.270 nan 0.000 0.427 19 L N 0.291 121.460 121.223 -0.090 0.000 2.447 19 L HA -0.191 4.149 4.340 -0.000 0.000 0.225 19 L C 1.880 178.707 176.870 -0.071 0.000 1.148 19 L CA 0.791 55.553 54.840 -0.130 0.000 0.808 19 L CB -0.150 41.742 42.059 -0.277 0.000 0.928 19 L HN 0.207 nan 8.230 nan 0.000 0.448 20 A N -0.617 122.177 122.820 -0.045 0.000 1.871 20 A HA -0.031 4.288 4.320 -0.000 0.000 0.211 20 A C 1.964 179.547 177.584 -0.001 0.000 1.207 20 A CA 0.572 52.602 52.037 -0.012 0.000 0.620 20 A CB -0.479 18.514 19.000 -0.011 0.000 0.860 20 A HN 0.296 nan 8.150 nan 0.000 0.450 21 L N 0.235 121.453 121.223 -0.009 0.000 2.083 21 L HA -0.134 4.205 4.340 -0.000 0.000 0.209 21 L C 2.545 179.412 176.870 -0.005 0.000 1.083 21 L CA 1.667 56.504 54.840 -0.006 0.000 0.752 21 L CB -1.381 40.673 42.059 -0.010 0.000 0.899 21 L HN 0.435 nan 8.230 nan 0.000 0.433 22 E N 0.128 120.323 120.200 -0.009 0.000 2.006 22 E HA -0.240 4.110 4.350 -0.000 0.000 0.192 22 E C 2.064 178.668 176.600 0.007 0.000 0.993 22 E CA 0.830 57.226 56.400 -0.007 0.000 0.808 22 E CB -0.166 29.527 29.700 -0.010 0.000 0.764 22 E HN 0.320 nan 8.360 nan 0.000 0.449 23 K N 0.739 121.156 120.400 0.028 0.000 2.362 23 K HA -0.196 4.124 4.320 -0.000 0.000 0.202 23 K C 1.950 178.581 176.600 0.051 0.000 1.045 23 K CA 1.050 57.379 56.287 0.071 0.000 0.936 23 K CB 0.191 32.755 32.500 0.106 0.000 0.747 23 K HN -0.039 nan 8.250 nan 0.000 0.467 24 E N 0.873 121.087 120.200 0.025 0.000 2.030 24 E HA -0.095 4.255 4.350 -0.000 0.000 0.189 24 E C 1.878 178.476 176.600 -0.004 0.000 0.974 24 E CA 0.675 57.084 56.400 0.015 0.000 0.807 24 E CB -0.026 29.681 29.700 0.011 0.000 0.771 24 E HN 0.186 nan 8.360 nan 0.000 0.451 25 I N 1.970 122.533 120.570 -0.011 0.000 2.315 25 I HA -0.278 3.892 4.170 -0.000 0.000 0.251 25 I C 2.564 178.654 176.117 -0.046 0.000 1.125 25 I CA 0.912 62.199 61.300 -0.022 0.000 1.392 25 I CB -1.037 36.950 38.000 -0.020 0.000 1.065 25 I HN 0.167 nan 8.210 nan 0.000 0.424 26 I N 0.374 120.910 120.570 -0.057 0.000 2.099 26 I HA -0.338 3.832 4.170 -0.000 0.000 0.239 26 I C 2.681 178.714 176.117 -0.140 0.000 1.066 26 I CA 1.233 62.465 61.300 -0.113 0.000 1.324 26 I CB -0.479 37.452 38.000 -0.114 0.000 1.037 26 I HN 0.276 nan 8.210 nan 0.000 0.401 27 Q N 0.677 120.417 119.800 -0.100 0.000 2.103 27 Q HA -0.301 4.039 4.340 -0.000 0.000 0.213 27 Q C 2.241 178.197 176.000 -0.073 0.000 1.008 27 Q CA 1.926 57.676 55.803 -0.088 0.000 0.879 27 Q CB -0.749 27.976 28.738 -0.022 0.000 0.946 27 Q HN 0.532 nan 8.270 nan 0.000 0.413 28 R N 0.231 120.704 120.500 -0.045 0.000 2.094 28 R HA -0.167 4.172 4.340 -0.000 0.000 0.239 28 R C 2.352 178.639 176.300 -0.022 0.000 1.137 28 R CA 1.305 57.392 56.100 -0.021 0.000 0.943 28 R CB -0.599 29.696 30.300 -0.008 0.000 0.850 28 R HN 0.338 nan 8.270 nan 0.000 0.433 29 A N 1.898 124.678 122.820 -0.068 0.000 1.912 29 A HA -0.275 4.044 4.320 -0.000 0.000 0.217 29 A C 2.209 179.725 177.584 -0.113 0.000 1.309 29 A CA 2.376 54.337 52.037 -0.127 0.000 0.726 29 A CB -1.306 17.541 19.000 -0.255 0.000 0.840 29 A HN 0.417 nan 8.150 nan 0.000 0.473 30 L N -2.102 119.003 121.223 -0.197 0.000 2.089 30 L HA -0.241 4.098 4.340 -0.000 0.000 0.213 30 L C 2.409 179.278 176.870 -0.001 0.000 1.079 30 L CA 2.475 57.235 54.840 -0.134 0.000 0.758 30 L CB -0.993 40.949 42.059 -0.194 0.000 0.891 30 L HN 0.649 nan 8.230 nan 0.000 0.433 31 E N 0.971 121.168 120.200 -0.004 0.000 2.153 31 E HA -0.216 4.133 4.350 -0.000 0.000 0.194 31 E C 1.865 178.504 176.600 0.066 0.000 0.988 31 E CA 1.424 57.839 56.400 0.024 0.000 0.811 31 E CB -0.039 29.667 29.700 0.009 0.000 0.746 31 E HN 0.700 nan 8.360 nan 0.000 0.466 32 N N -0.971 117.802 118.700 0.121 0.000 2.300 32 N HA -0.099 4.641 4.740 -0.000 0.000 0.179 32 N C 0.971 176.557 175.510 0.128 0.000 1.016 32 N CA 0.401 53.526 53.050 0.124 0.000 0.876 32 N CB 0.051 38.627 38.487 0.149 0.000 0.979 32 N HN 0.170 nan 8.380 nan 0.000 0.432 33 Y N 0.584 120.864 120.300 -0.033 0.000 2.632 33 Y HA 0.093 4.643 4.550 -0.000 0.000 0.301 33 Y C 1.715 177.605 175.900 -0.017 0.000 1.172 33 Y CA 0.289 58.371 58.100 -0.029 0.000 1.328 33 Y CB -0.337 38.097 38.460 -0.043 0.000 1.016 33 Y HN 0.108 nan 8.280 nan 0.000 0.529 34 G N -0.476 108.388 108.800 0.107 0.000 2.136 34 G HA2 -0.156 3.803 3.960 -0.000 0.000 0.242 34 G HA3 -0.156 3.803 3.960 -0.000 0.000 0.242 34 G C 0.169 175.109 174.900 0.065 0.000 0.989 34 G CA -0.020 45.117 45.100 0.062 0.000 0.682 34 G HN 0.646 nan 8.290 nan 0.000 0.522 35 A N 0.314 123.176 122.820 0.070 0.000 2.276 35 A HA 0.751 5.070 4.320 -0.000 0.000 0.300 35 A C 0.591 178.185 177.584 0.016 0.000 1.235 35 A CA -0.147 51.916 52.037 0.044 0.000 0.867 35 A CB 0.482 19.494 19.000 0.021 0.000 1.137 35 A HN 0.660 nan 8.150 nan 0.000 0.527 36 R N 4.068 124.578 120.500 0.017 0.000 2.239 36 R HA 0.455 4.795 4.340 -0.000 0.000 0.332 36 R C -0.936 175.370 176.300 0.009 0.000 0.988 36 R CA -0.341 55.766 56.100 0.012 0.000 0.859 36 R CB 0.556 30.866 30.300 0.016 0.000 1.148 36 R HN 0.498 nan 8.270 nan 0.000 0.482 37 V N 4.477 124.396 119.914 0.007 0.000 2.999 37 V HA -0.042 4.078 4.120 -0.000 0.000 0.307 37 V C 1.042 177.156 176.094 0.033 0.000 1.084 37 V CA 0.571 62.884 62.300 0.022 0.000 1.155 37 V CB 1.214 33.074 31.823 0.061 0.000 0.975 37 V HN 0.898 nan 8.190 nan 0.000 0.490 38 E N 1.510 121.731 120.200 0.035 0.000 2.949 38 E HA 0.206 4.556 4.350 -0.000 0.000 0.182 38 E C 0.487 177.128 176.600 0.068 0.000 1.154 38 E CA -0.541 55.887 56.400 0.046 0.000 1.205 38 E CB 0.441 30.166 29.700 0.041 0.000 1.865 38 E HN 0.590 nan 8.360 nan 0.000 0.516 39 K N 0.641 121.092 120.400 0.085 0.000 2.761 39 K HA 0.505 4.825 4.320 -0.000 0.000 0.286 39 K C -1.035 175.632 176.600 0.112 0.000 1.019 39 K CA -0.441 55.938 56.287 0.152 0.000 1.070 39 K CB 1.438 34.135 32.500 0.328 0.000 1.387 39 K HN -0.007 nan 8.250 nan 0.000 0.509 40 V N 0.470 120.504 119.914 0.200 0.000 2.700 40 V HA 0.098 4.217 4.120 -0.000 0.000 0.246 40 V C -2.447 173.730 176.094 0.138 0.000 1.817 40 V CA -0.470 61.856 62.300 0.043 0.000 0.832 40 V CB 1.447 33.221 31.823 -0.083 0.000 1.340 40 V HN 0.905 nan 8.190 nan 0.000 0.479 41 E N 4.552 124.849 120.200 0.162 0.000 3.117 41 E HA 0.213 4.563 4.350 -0.000 0.000 0.262 41 E C -0.475 176.121 176.600 -0.007 0.000 1.202 41 E CA -0.256 56.195 56.400 0.085 0.000 0.853 41 E CB 1.578 31.326 29.700 0.080 0.000 1.426 41 E HN 0.759 nan 8.360 nan 0.000 0.387 42 E N 3.191 123.342 120.200 -0.082 0.000 2.127 42 E HA -0.038 4.312 4.350 -0.000 0.000 0.295 42 E C 0.218 176.733 176.600 -0.142 0.000 1.155 42 E CA -0.153 56.175 56.400 -0.120 0.000 1.201 42 E CB 0.042 29.699 29.700 -0.072 0.000 1.083 42 E HN 0.397 nan 8.360 nan 0.000 0.472 43 L N 3.160 124.304 121.223 -0.131 0.000 2.784 43 L HA 0.022 4.362 4.340 -0.000 0.000 0.247 43 L C 1.420 178.148 176.870 -0.237 0.000 1.162 43 L CA 1.200 55.948 54.840 -0.154 0.000 0.881 43 L CB -1.160 40.809 42.059 -0.149 0.000 1.032 43 L HN 0.745 nan 8.230 nan 0.000 0.446 44 G N -0.262 108.262 108.800 -0.461 0.000 2.582 44 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.300 44 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.300 44 G C 0.094 174.706 174.900 -0.481 0.000 1.300 44 G CA 0.213 44.770 45.100 -0.905 0.000 0.959 44 G HN 0.315 nan 8.290 nan 0.000 0.548 45 L N 0.699 121.907 121.223 -0.025 0.000 2.410 45 L HA 0.669 5.009 4.340 -0.000 0.000 0.273 45 L C 0.607 177.502 176.870 0.042 0.000 1.152 45 L CA -0.294 54.657 54.840 0.186 0.000 0.855 45 L CB 0.144 42.375 42.059 0.286 0.000 1.129 45 L HN 0.697 nan 8.230 nan 0.000 0.463 46 R N 4.232 124.749 120.500 0.027 0.000 2.668 46 R HA 0.354 4.693 4.340 -0.000 0.000 0.272 46 R C -1.164 175.107 176.300 -0.050 0.000 1.019 46 R CA -1.019 55.020 56.100 -0.101 0.000 0.894 46 R CB 1.965 32.071 30.300 -0.324 0.000 1.228 46 R HN 0.621 nan 8.270 nan 0.000 0.460 47 R N 2.519 122.984 120.500 -0.058 0.000 2.537 47 R HA 0.213 4.553 4.340 -0.000 0.000 0.280 47 R C -0.381 175.888 176.300 -0.052 0.000 1.058 47 R CA -0.028 56.055 56.100 -0.029 0.000 1.057 47 R CB 0.467 30.750 30.300 -0.028 0.000 0.973 47 R HN 0.447 nan 8.270 nan 0.000 0.438 48 L N 3.154 124.361 121.223 -0.027 0.000 2.439 48 L HA 0.321 4.661 4.340 -0.000 0.000 0.259 48 L C 1.302 178.113 176.870 -0.098 0.000 1.129 48 L CA -0.374 54.420 54.840 -0.076 0.000 0.803 48 L CB 1.240 43.230 42.059 -0.114 0.000 1.161 48 L HN 0.817 nan 8.230 nan 0.000 0.462 49 A N 1.037 123.761 122.820 -0.160 0.000 1.970 49 A HA 0.034 4.354 4.320 -0.000 0.000 0.216 49 A C 0.220 177.828 177.584 0.039 0.000 1.170 49 A CA 0.975 52.982 52.037 -0.050 0.000 0.645 49 A CB -0.148 18.858 19.000 0.010 0.000 0.816 49 A HN 0.692 nan 8.150 nan 0.000 0.447 50 Y N -2.901 117.425 120.300 0.043 0.000 2.544 50 Y HA 0.643 5.193 4.550 -0.001 0.000 0.342 50 Y C -3.121 172.804 175.900 0.042 0.000 1.062 50 Y CA -3.391 54.731 58.100 0.036 0.000 1.023 50 Y CB 0.618 39.097 38.460 0.030 0.000 1.308 50 Y HN -0.106 nan 8.280 nan 0.000 0.457 51 P HA 0.144 nan 4.420 nan 0.000 0.262 51 P C -0.571 176.834 177.300 0.175 0.000 1.199 51 P CA 0.609 63.783 63.100 0.123 0.000 0.763 51 P CB 1.088 32.850 31.700 0.103 0.000 0.790 52 I N 2.863 123.487 120.570 0.089 0.000 2.328 52 I HA 0.301 4.470 4.170 -0.000 0.000 0.287 52 I C 0.822 176.976 176.117 0.062 0.000 1.012 52 I CA -0.602 60.757 61.300 0.099 0.000 1.195 52 I CB 1.007 39.030 38.000 0.039 0.000 1.350 52 I HN 0.528 nan 8.210 nan 0.000 0.464 53 A N 5.854 128.713 122.820 0.065 0.000 2.872 53 A HA -0.241 4.078 4.320 -0.000 0.000 0.273 53 A C 1.238 178.845 177.584 0.039 0.000 1.442 53 A CA 1.193 53.255 52.037 0.042 0.000 0.801 53 A CB -1.342 17.674 19.000 0.027 0.000 1.031 53 A HN 0.833 nan 8.150 nan 0.000 0.582 54 K N -2.317 118.113 120.400 0.049 0.000 3.615 54 K HA -0.169 4.151 4.320 -0.000 0.000 0.269 54 K C -0.577 176.047 176.600 0.040 0.000 1.107 54 K CA 1.679 57.991 56.287 0.043 0.000 1.059 54 K CB -2.028 30.491 32.500 0.032 0.000 1.317 54 K HN 0.891 nan 8.250 nan 0.000 0.494 55 D N 2.807 123.229 120.400 0.038 0.000 2.359 55 D HA 0.160 4.799 4.640 -0.000 0.000 0.230 55 D C -1.684 174.637 176.300 0.035 0.000 1.118 55 D CA -1.387 52.634 54.000 0.035 0.000 0.844 55 D CB 1.249 42.069 40.800 0.033 0.000 1.059 55 D HN -0.002 nan 8.370 nan 0.000 0.493 56 P HA -0.054 nan 4.420 nan 0.000 0.269 56 P C -0.205 177.114 177.300 0.032 0.000 1.376 56 P CA 0.434 63.548 63.100 0.023 0.000 0.775 56 P CB 0.524 32.238 31.700 0.023 0.000 1.345 57 Q N -0.649 119.183 119.800 0.054 0.000 2.389 57 Q HA 0.680 5.020 4.340 -0.000 0.000 0.277 57 Q C -0.521 175.559 176.000 0.134 0.000 1.082 57 Q CA -0.813 55.047 55.803 0.095 0.000 0.810 57 Q CB 2.826 31.614 28.738 0.083 0.000 1.374 57 Q HN 0.045 nan 8.270 nan 0.000 0.422 58 G N 0.707 109.655 108.800 0.246 0.000 2.753 58 G HA2 0.342 4.302 3.960 -0.000 0.000 0.297 58 G HA3 0.342 4.302 3.960 -0.000 0.000 0.297 58 G C -2.253 172.869 174.900 0.369 0.000 1.430 58 G CA -0.409 44.820 45.100 0.216 0.000 1.040 58 G HN 0.461 nan 8.290 nan 0.000 0.530 59 Y N 2.248 122.606 120.300 0.098 0.000 2.486 59 Y HA 0.562 5.111 4.550 -0.001 0.000 0.348 59 Y C -0.475 175.493 175.900 0.114 0.000 1.000 59 Y CA -0.752 57.441 58.100 0.154 0.000 1.253 59 Y CB 0.113 38.616 38.460 0.071 0.000 1.140 59 Y HN 0.314 nan 8.280 nan 0.000 0.526 60 F N 5.390 125.206 119.950 -0.224 0.000 2.375 60 F HA 0.486 5.013 4.527 -0.000 0.000 0.333 60 F C -0.793 174.901 175.800 -0.178 0.000 1.104 60 F CA -0.903 57.018 58.000 -0.131 0.000 1.149 60 F CB 0.925 39.865 39.000 -0.100 0.000 1.190 60 F HN 0.200 nan 8.300 nan 0.000 0.533 61 L N 2.864 124.151 121.223 0.107 0.000 2.563 61 L HA 0.190 4.530 4.340 -0.000 0.000 0.259 61 L C -1.054 175.844 176.870 0.046 0.000 1.034 61 L CA -0.302 54.548 54.840 0.018 0.000 0.899 61 L CB 0.604 42.746 42.059 0.139 0.000 1.159 61 L HN 0.625 nan 8.230 nan 0.000 0.456 62 W N 3.711 124.925 121.300 -0.143 0.000 2.150 62 W HA 0.470 5.130 4.660 -0.000 0.000 0.341 62 W C -1.090 175.304 176.519 -0.209 0.000 1.276 62 W CA 0.200 57.507 57.345 -0.063 0.000 1.238 62 W CB 0.511 29.945 29.460 -0.043 0.000 1.128 62 W HN 0.364 nan 8.180 nan 0.000 0.581 63 Y N 4.201 123.868 120.300 -1.056 0.000 2.307 63 Y HA 0.148 4.698 4.550 -0.000 0.000 0.323 63 Y C 0.051 175.232 175.900 -1.199 0.000 1.100 63 Y CA -1.053 56.513 58.100 -0.890 0.000 1.140 63 Y CB 1.235 39.453 38.460 -0.405 0.000 1.159 63 Y HN 0.430 nan 8.280 nan 0.000 0.436 64 Q N 2.057 121.229 119.800 -1.046 0.000 2.368 64 Q HA 0.752 5.091 4.340 -0.000 0.000 0.237 64 Q C -1.307 174.573 176.000 -0.199 0.000 0.987 64 Q CA -0.240 55.228 55.803 -0.558 0.000 0.896 64 Q CB 1.601 30.244 28.738 -0.158 0.000 1.241 64 Q HN 0.630 nan 8.270 nan 0.000 0.485 65 V N 1.322 121.184 119.914 -0.087 0.000 2.934 65 V HA 0.276 4.396 4.120 -0.000 0.000 0.256 65 V C -2.281 173.811 176.094 -0.003 0.000 1.791 65 V CA -0.640 61.644 62.300 -0.026 0.000 0.927 65 V CB 1.918 33.724 31.823 -0.029 0.000 1.354 65 V HN 0.976 nan 8.190 nan 0.000 0.455 66 E N 6.646 126.848 120.200 0.004 0.000 2.191 66 E HA 0.794 5.144 4.350 -0.000 0.000 0.263 66 E C -0.741 175.886 176.600 0.044 0.000 0.881 66 E CA -0.666 55.726 56.400 -0.013 0.000 0.757 66 E CB 1.657 31.342 29.700 -0.026 0.000 1.147 66 E HN 0.871 nan 8.360 nan 0.000 0.414 67 M N 2.320 121.983 119.600 0.105 0.000 2.716 67 M HA 0.655 5.135 4.480 -0.000 0.000 0.278 67 M C -2.846 173.556 176.300 0.171 0.000 1.281 67 M CA -2.297 53.090 55.300 0.144 0.000 0.814 67 M CB 2.464 35.171 32.600 0.178 0.000 1.719 67 M HN 0.062 nan 8.290 nan 0.000 0.457 68 P HA 0.099 nan 4.420 nan 0.000 0.281 68 P C 0.161 177.558 177.300 0.162 0.000 1.286 68 P CA 0.086 63.255 63.100 0.116 0.000 0.772 68 P CB 0.679 32.419 31.700 0.066 0.000 0.862 69 E N 4.645 124.962 120.200 0.196 0.000 2.113 69 E HA -0.272 4.078 4.350 -0.000 0.000 0.210 69 E C 0.681 177.339 176.600 0.096 0.000 1.040 69 E CA 1.955 58.487 56.400 0.220 0.000 0.847 69 E CB -1.440 28.372 29.700 0.186 0.000 0.755 69 E HN 0.556 nan 8.360 nan 0.000 0.459 70 D N 0.594 121.033 120.400 0.065 0.000 2.368 70 D HA -0.117 4.523 4.640 -0.000 0.000 0.250 70 D C 0.971 177.283 176.300 0.020 0.000 1.142 70 D CA 0.297 54.315 54.000 0.031 0.000 0.925 70 D CB -0.040 40.772 40.800 0.019 0.000 0.896 70 D HN 0.190 nan 8.370 nan 0.000 0.525 71 R N -0.346 120.177 120.500 0.039 0.000 2.568 71 R HA 0.072 4.412 4.340 -0.000 0.000 0.254 71 R C 2.073 178.439 176.300 0.111 0.000 0.925 71 R CA -0.011 56.130 56.100 0.068 0.000 1.025 71 R CB -0.501 29.845 30.300 0.077 0.000 1.428 71 R HN 0.120 nan 8.270 nan 0.000 0.573 72 V N 2.675 122.580 119.914 -0.016 0.000 2.324 72 V HA -0.292 3.828 4.120 -0.000 0.000 0.250 72 V C 1.685 177.709 176.094 -0.117 0.000 1.060 72 V CA 2.088 64.286 62.300 -0.170 0.000 1.042 72 V CB -0.291 31.219 31.823 -0.520 0.000 0.650 72 V HN 0.283 nan 8.190 nan 0.000 0.450 73 N N 0.437 119.096 118.700 -0.068 0.000 2.043 73 N HA -0.179 4.561 4.740 -0.000 0.000 0.193 73 N C 1.548 177.063 175.510 0.007 0.000 1.037 73 N CA 2.061 55.086 53.050 -0.041 0.000 0.851 73 N CB -0.584 37.889 38.487 -0.023 0.000 1.027 73 N HN 0.638 nan 8.380 nan 0.000 0.422 74 D N 1.150 121.606 120.400 0.093 0.000 2.149 74 D HA -0.153 4.486 4.640 -0.000 0.000 0.198 74 D C 2.159 178.581 176.300 0.205 0.000 0.990 74 D CA 0.496 54.616 54.000 0.200 0.000 0.839 74 D CB -0.314 40.654 40.800 0.280 0.000 0.948 74 D HN 0.161 nan 8.370 nan 0.000 0.460 75 L N 1.298 122.559 121.223 0.063 0.000 1.989 75 L HA -0.153 4.187 4.340 -0.000 0.000 0.211 75 L C 2.383 179.076 176.870 -0.295 0.000 1.071 75 L CA 1.903 56.433 54.840 -0.516 0.000 0.749 75 L CB -0.559 41.183 42.059 -0.528 0.000 0.890 75 L HN -0.026 nan 8.230 nan 0.000 0.431 76 A N -0.708 122.006 122.820 -0.177 0.000 1.978 76 A HA -0.264 4.056 4.320 -0.000 0.000 0.220 76 A C 2.530 180.056 177.584 -0.096 0.000 1.170 76 A CA 1.979 53.936 52.037 -0.133 0.000 0.636 76 A CB -0.664 18.273 19.000 -0.105 0.000 0.810 76 A HN 0.513 nan 8.150 nan 0.000 0.448 77 R N -0.735 119.726 120.500 -0.065 0.000 2.062 77 R HA -0.126 4.214 4.340 -0.000 0.000 0.226 77 R C 2.173 178.446 176.300 -0.044 0.000 1.125 77 R CA 1.573 57.651 56.100 -0.035 0.000 0.966 77 R CB -0.252 30.047 30.300 -0.002 0.000 0.861 77 R HN 0.482 nan 8.270 nan 0.000 0.433 78 E N 0.845 121.012 120.200 -0.055 0.000 2.160 78 E HA -0.170 4.180 4.350 -0.000 0.000 0.195 78 E C 1.910 178.443 176.600 -0.111 0.000 0.991 78 E CA 1.398 57.759 56.400 -0.066 0.000 0.810 78 E CB -0.198 29.441 29.700 -0.102 0.000 0.742 78 E HN 0.386 nan 8.360 nan 0.000 0.466 79 L N -0.654 120.476 121.223 -0.154 0.000 2.049 79 L HA 0.034 4.374 4.340 -0.000 0.000 0.203 79 L C 2.560 179.379 176.870 -0.085 0.000 1.074 79 L CA 1.014 55.773 54.840 -0.137 0.000 0.749 79 L CB -0.502 41.459 42.059 -0.163 0.000 0.907 79 L HN -0.009 nan 8.230 nan 0.000 0.439 80 R N 0.429 120.884 120.500 -0.074 0.000 2.417 80 R HA -0.121 4.218 4.340 -0.000 0.000 0.220 80 R C 1.912 178.190 176.300 -0.037 0.000 1.128 80 R CA 0.535 56.605 56.100 -0.050 0.000 1.048 80 R CB -0.429 29.846 30.300 -0.043 0.000 0.835 80 R HN 0.419 nan 8.270 nan 0.000 0.483 81 I N 0.907 121.454 120.570 -0.037 0.000 2.036 81 I HA -0.269 3.900 4.170 -0.000 0.000 0.231 81 I C 0.689 176.793 176.117 -0.022 0.000 1.044 81 I CA 0.899 62.184 61.300 -0.025 0.000 1.315 81 I CB -0.394 37.593 38.000 -0.022 0.000 1.051 81 I HN 0.093 nan 8.210 nan 0.000 0.391 82 R N 2.545 123.030 120.500 -0.024 0.000 2.505 82 R HA -0.137 4.203 4.340 -0.000 0.000 0.274 82 R C 0.512 176.801 176.300 -0.018 0.000 0.955 82 R CA 0.338 56.425 56.100 -0.020 0.000 1.109 82 R CB -0.581 29.705 30.300 -0.023 0.000 0.890 82 R HN 0.356 nan 8.270 nan 0.000 0.415 83 D N 1.942 122.333 120.400 -0.014 0.000 2.123 83 D HA -0.132 4.508 4.640 -0.000 0.000 0.196 83 D C 1.335 177.627 176.300 -0.013 0.000 0.992 83 D CA 1.156 55.149 54.000 -0.011 0.000 0.833 83 D CB 0.021 40.816 40.800 -0.008 0.000 0.954 83 D HN 0.471 nan 8.370 nan 0.000 0.455 84 N N 0.448 119.139 118.700 -0.014 0.000 2.069 84 N HA -0.100 4.640 4.740 -0.000 0.000 0.191 84 N C 0.400 175.900 175.510 -0.017 0.000 1.031 84 N CA 0.407 53.449 53.050 -0.014 0.000 0.852 84 N CB -0.273 38.205 38.487 -0.016 0.000 1.018 84 N HN 0.078 nan 8.380 nan 0.000 0.423 85 V N 2.544 122.445 119.914 -0.021 0.000 2.458 85 V HA -0.024 4.095 4.120 -0.000 0.000 0.287 85 V C 1.315 177.388 176.094 -0.035 0.000 1.009 85 V CA 0.585 62.867 62.300 -0.030 0.000 1.091 85 V CB 0.201 32.002 31.823 -0.037 0.000 0.960 85 V HN 0.232 nan 8.190 nan 0.000 0.476 86 R N 3.567 124.038 120.500 -0.048 0.000 2.476 86 R HA 0.370 4.710 4.340 -0.000 0.000 0.276 86 R C 0.106 176.374 176.300 -0.052 0.000 0.941 86 R CA -0.284 55.790 56.100 -0.044 0.000 1.088 86 R CB 0.655 30.929 30.300 -0.043 0.000 1.216 86 R HN 0.530 nan 8.270 nan 0.000 0.533 87 R N -0.313 120.145 120.500 -0.069 0.000 2.739 87 R HA 0.225 4.565 4.340 -0.000 0.000 0.266 87 R C -1.200 175.062 176.300 -0.063 0.000 1.044 87 R CA -0.511 55.551 56.100 -0.063 0.000 0.885 87 R CB 2.097 32.342 30.300 -0.092 0.000 1.260 87 R HN -0.138 nan 8.270 nan 0.000 0.477 88 V N 1.748 121.635 119.914 -0.045 0.000 3.342 88 V HA 0.173 4.292 4.120 -0.000 0.000 0.494 88 V C 0.221 176.294 176.094 -0.034 0.000 1.598 88 V CA -0.446 61.825 62.300 -0.049 0.000 1.948 88 V CB 0.822 32.603 31.823 -0.071 0.000 1.274 88 V HN 0.713 nan 8.190 nan 0.000 0.650 89 M N 1.965 121.561 119.600 -0.006 0.000 2.338 89 M HA 0.236 4.715 4.480 -0.000 0.000 0.360 89 M C -0.850 175.459 176.300 0.016 0.000 1.547 89 M CA 1.107 56.416 55.300 0.015 0.000 1.001 89 M CB 0.510 33.141 32.600 0.051 0.000 2.008 89 M HN 0.187 nan 8.290 nan 0.000 0.464 90 V N 6.136 126.045 119.914 -0.009 0.000 2.628 90 V HA 0.745 4.865 4.120 -0.000 0.000 0.306 90 V C -0.529 175.581 176.094 0.028 0.000 1.045 90 V CA -0.682 61.606 62.300 -0.021 0.000 0.905 90 V CB 2.066 33.816 31.823 -0.123 0.000 0.997 90 V HN 0.718 nan 8.190 nan 0.000 0.436 91 V N 3.076 123.053 119.914 0.104 0.000 2.971 91 V HA 0.436 4.556 4.120 -0.000 0.000 0.309 91 V C -0.381 175.895 176.094 0.302 0.000 1.130 91 V CA -1.266 61.132 62.300 0.164 0.000 0.964 91 V CB 2.275 34.190 31.823 0.153 0.000 1.029 91 V HN 0.858 nan 8.190 nan 0.000 0.427 92 K N 1.979 122.564 120.400 0.308 0.000 2.349 92 K HA 0.340 4.660 4.320 -0.000 0.000 0.288 92 K C 0.257 176.935 176.600 0.131 0.000 1.058 92 K CA 0.020 56.472 56.287 0.275 0.000 0.953 92 K CB 0.579 33.198 32.500 0.200 0.000 0.997 92 K HN 0.777 nan 8.250 nan 0.000 0.477 93 S N 3.279 119.024 115.700 0.075 0.000 2.558 93 S HA -0.021 4.448 4.470 -0.000 0.000 0.287 93 S C -0.299 174.341 174.600 0.068 0.000 1.321 93 S CA -0.040 58.216 58.200 0.093 0.000 1.048 93 S CB 0.563 63.808 63.200 0.075 0.000 0.844 93 S HN 0.593 nan 8.310 nan 0.000 0.512 94 Q N 0.778 120.631 119.800 0.088 0.000 2.495 94 Q HA 0.329 4.669 4.340 -0.000 0.000 0.287 94 Q C -1.066 174.978 176.000 0.074 0.000 1.078 94 Q CA -0.844 55.002 55.803 0.072 0.000 0.793 94 Q CB 1.952 30.734 28.738 0.073 0.000 1.459 94 Q HN 0.631 nan 8.270 nan 0.000 0.422 95 E N 1.425 121.666 120.200 0.069 0.000 2.301 95 E HA 0.290 4.640 4.350 -0.000 0.000 0.275 95 E C -2.302 174.351 176.600 0.088 0.000 1.030 95 E CA -1.735 54.705 56.400 0.067 0.000 0.852 95 E CB 0.202 29.939 29.700 0.061 0.000 1.060 95 E HN 0.207 nan 8.360 nan 0.000 0.401 96 P HA -0.012 nan 4.420 nan 0.000 0.271 96 P C -1.250 176.118 177.300 0.113 0.000 1.226 96 P CA 0.026 63.174 63.100 0.080 0.000 0.765 96 P CB 0.146 31.864 31.700 0.031 0.000 0.835 97 F N 5.212 125.163 119.950 0.002 0.000 2.351 97 F HA 0.306 4.832 4.527 -0.000 0.000 0.362 97 F C -0.715 175.084 175.800 -0.002 0.000 1.131 97 F CA -0.775 57.226 58.000 0.002 0.000 1.187 97 F CB 0.002 39.006 39.000 0.006 0.000 1.434 97 F HN 0.074 nan 8.300 nan 0.000 0.553 98 L N 5.443 126.536 121.223 -0.217 0.000 2.350 98 L HA 0.618 4.958 4.340 -0.000 0.000 0.275 98 L C 0.304 177.033 176.870 -0.236 0.000 1.099 98 L CA -0.306 54.440 54.840 -0.155 0.000 0.808 98 L CB 1.044 43.035 42.059 -0.113 0.000 1.149 98 L HN 0.608 nan 8.230 nan 0.000 0.442 99 A N 2.207 124.969 122.820 -0.097 0.000 2.312 99 A HA 0.582 4.902 4.320 -0.000 0.000 0.328 99 A C 0.217 177.765 177.584 -0.060 0.000 1.158 99 A CA -0.488 51.507 52.037 -0.071 0.000 0.821 99 A CB 0.075 19.082 19.000 0.012 0.000 1.170 99 A HN 0.917 nan 8.150 nan 0.000 0.490 100 N N -0.977 117.689 118.700 -0.057 0.000 2.771 100 N HA -0.149 4.590 4.740 -0.000 0.000 0.249 100 N C 0.147 175.623 175.510 -0.057 0.000 1.069 100 N CA 0.121 53.144 53.050 -0.045 0.000 0.688 100 N CB -1.035 37.435 38.487 -0.029 0.000 0.928 100 N HN 1.077 nan 8.380 nan 0.000 0.551 101 A N 0.000 122.774 122.820 -0.077 0.000 2.254 101 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 101 A CA 0.000 51.989 52.037 -0.079 0.000 0.836 101 A CB 0.000 18.932 19.000 -0.114 0.000 0.831 101 A HN 0.000 nan 8.150 nan 0.000 0.486