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 2cz8_1_E DATA FIRST_RESID 2 DATA SEQUENCE GKVYKKVELV GTSEEGLEAA IQAALARARK TLRHLDWFEV KEIRGTIGEA DATA SEQUENCE GVKEYQVVLE VGFRLEET 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 2 G C 0.000 174.886 174.900 -0.023 0.000 0.946 2 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 3 K N -0.589 119.793 120.400 -0.030 0.000 2.380 3 K HA 0.501 4.821 4.320 0.000 0.000 0.267 3 K C -0.651 175.880 176.600 -0.116 0.000 0.990 3 K CA -0.006 56.208 56.287 -0.121 0.000 0.946 3 K CB 1.366 33.763 32.500 -0.171 0.000 0.937 3 K HN 0.222 nan 8.250 nan 0.000 0.491 4 V N 2.816 122.583 119.914 -0.245 0.000 2.656 4 V HA 0.327 4.448 4.120 0.000 0.000 0.307 4 V C -1.233 174.669 176.094 -0.321 0.000 1.051 4 V CA -0.913 61.303 62.300 -0.139 0.000 0.893 4 V CB 1.055 32.834 31.823 -0.073 0.000 0.999 4 V HN 0.563 nan 8.190 nan 0.000 0.426 5 Y N 2.191 122.481 120.300 -0.017 0.000 2.567 5 Y HA 0.700 5.250 4.550 0.000 0.000 0.333 5 Y C 0.143 175.921 175.900 -0.203 0.000 1.106 5 Y CA -0.979 57.082 58.100 -0.065 0.000 1.157 5 Y CB 1.696 40.256 38.460 0.167 0.000 1.277 5 Y HN 0.511 nan 8.280 nan 0.000 0.490 6 K N 1.322 121.481 120.400 -0.400 0.000 2.318 6 K HA 0.564 4.884 4.320 0.000 0.000 0.249 6 K C -1.647 174.614 176.600 -0.565 0.000 0.942 6 K CA -0.866 55.110 56.287 -0.518 0.000 0.808 6 K CB 1.306 33.366 32.500 -0.733 0.000 1.189 6 K HN 0.654 nan 8.250 nan 0.000 0.428 7 K N 2.353 122.620 120.400 -0.221 0.000 2.376 7 K HA 0.356 4.676 4.320 0.000 0.000 0.257 7 K C -1.427 175.187 176.600 0.023 0.000 0.939 7 K CA -0.841 55.374 56.287 -0.120 0.000 0.809 7 K CB 2.298 34.764 32.500 -0.057 0.000 1.121 7 K HN 0.304 nan 8.250 nan 0.000 0.425 8 V N 2.260 122.246 119.914 0.120 0.000 2.667 8 V HA 0.326 4.446 4.120 0.000 0.000 0.308 8 V C -0.982 175.145 176.094 0.055 0.000 1.048 8 V CA -0.571 61.802 62.300 0.122 0.000 0.928 8 V CB 1.781 33.713 31.823 0.183 0.000 1.004 8 V HN 0.836 nan 8.190 nan 0.000 0.444 9 E N 5.193 125.417 120.200 0.040 0.000 2.134 9 E HA 0.581 4.931 4.350 0.000 0.000 0.278 9 E C -1.431 175.177 176.600 0.015 0.000 0.959 9 E CA -0.460 55.955 56.400 0.026 0.000 0.783 9 E CB 1.187 30.903 29.700 0.027 0.000 1.095 9 E HN 0.688 nan 8.360 nan 0.000 0.399 10 L N 3.173 124.399 121.223 0.005 0.000 2.301 10 L HA 0.620 4.960 4.340 0.000 0.000 0.264 10 L C -0.946 175.920 176.870 -0.008 0.000 1.016 10 L CA -1.345 53.490 54.840 -0.008 0.000 0.821 10 L CB 2.249 44.292 42.059 -0.027 0.000 1.346 10 L HN 0.316 nan 8.230 nan 0.000 0.429 11 V N 0.680 120.588 119.914 -0.011 0.000 2.409 11 V HA 0.520 4.641 4.120 0.000 0.000 0.290 11 V C 0.338 176.423 176.094 -0.015 0.000 1.017 11 V CA -0.552 61.744 62.300 -0.006 0.000 0.841 11 V CB 1.363 33.188 31.823 0.003 0.000 1.003 11 V HN 0.858 nan 8.190 nan 0.000 0.426 12 G N 2.823 111.609 108.800 -0.023 0.000 2.400 12 G HA2 0.668 4.628 3.960 0.000 0.000 0.301 12 G HA3 0.668 4.628 3.960 0.000 0.000 0.301 12 G C -0.063 174.835 174.900 -0.003 0.000 1.154 12 G CA -0.057 45.026 45.100 -0.029 0.000 0.852 12 G HN 0.774 nan 8.290 nan 0.000 0.511 13 T N -2.162 112.394 114.554 0.003 0.000 2.906 13 T HA 0.760 5.110 4.350 0.000 0.000 0.295 13 T C -0.515 174.208 174.700 0.038 0.000 1.075 13 T CA -0.790 61.328 62.100 0.031 0.000 1.005 13 T CB 2.092 70.973 68.868 0.022 0.000 1.136 13 T HN 1.124 nan 8.240 nan 0.000 0.498 14 S N -0.083 115.667 115.700 0.085 0.000 2.542 14 S HA 0.327 4.797 4.470 0.000 0.000 0.276 14 S C -0.085 174.615 174.600 0.167 0.000 1.148 14 S CA -0.653 57.602 58.200 0.093 0.000 0.886 14 S CB 1.733 64.971 63.200 0.064 0.000 1.109 14 S HN 0.821 nan 8.310 nan 0.000 0.458 15 E N 1.650 121.919 120.200 0.115 0.000 2.442 15 E HA 0.052 4.402 4.350 0.000 0.000 0.195 15 E C 0.810 177.524 176.600 0.190 0.000 1.030 15 E CA 0.394 56.863 56.400 0.113 0.000 0.869 15 E CB 0.303 30.033 29.700 0.050 0.000 0.857 15 E HN 0.701 nan 8.360 nan 0.000 0.505 16 E N 0.184 120.487 120.200 0.171 0.000 2.290 16 E HA 0.177 4.527 4.350 0.000 0.000 0.197 16 E C 0.873 177.504 176.600 0.052 0.000 0.948 16 E CA 0.286 56.759 56.400 0.122 0.000 0.895 16 E CB 0.932 30.659 29.700 0.044 0.000 0.865 16 E HN 0.114 nan 8.360 nan 0.000 0.486 17 G N -0.383 108.356 108.800 -0.102 0.000 2.349 17 G HA2 0.189 4.149 3.960 0.000 0.000 0.294 17 G HA3 0.189 4.149 3.960 0.000 0.000 0.294 17 G C -0.095 174.500 174.900 -0.510 0.000 1.380 17 G CA -0.875 43.912 45.100 -0.522 0.000 0.811 17 G HN -0.017 nan 8.290 nan 0.000 0.519 18 L N -0.289 120.611 121.223 -0.539 0.000 2.005 18 L HA -0.002 4.338 4.340 0.000 0.000 0.207 18 L C 2.798 179.571 176.870 -0.162 0.000 1.072 18 L CA 1.634 56.297 54.840 -0.295 0.000 0.744 18 L CB -0.373 41.554 42.059 -0.221 0.000 0.895 18 L HN 0.632 nan 8.230 nan 0.000 0.433 19 E N 0.510 120.626 120.200 -0.139 0.000 2.085 19 E HA -0.209 4.142 4.350 0.000 0.000 0.194 19 E C 2.271 178.810 176.600 -0.100 0.000 0.994 19 E CA 1.442 57.784 56.400 -0.097 0.000 0.801 19 E CB -0.337 29.322 29.700 -0.068 0.000 0.743 19 E HN 0.455 nan 8.360 nan 0.000 0.453 20 A N 0.882 123.644 122.820 -0.096 0.000 1.933 20 A HA -0.113 4.208 4.320 0.000 0.000 0.218 20 A C 2.353 179.896 177.584 -0.067 0.000 1.175 20 A CA 1.828 53.823 52.037 -0.070 0.000 0.628 20 A CB -0.803 18.168 19.000 -0.048 0.000 0.814 20 A HN 0.297 nan 8.150 nan 0.000 0.444 21 A N -0.086 122.693 122.820 -0.067 0.000 1.898 21 A HA -0.055 4.265 4.320 0.000 0.000 0.216 21 A C 2.119 179.649 177.584 -0.089 0.000 1.181 21 A CA 1.463 53.471 52.037 -0.047 0.000 0.620 21 A CB -0.568 18.425 19.000 -0.011 0.000 0.819 21 A HN 0.493 nan 8.150 nan 0.000 0.442 22 I N -0.452 120.039 120.570 -0.132 0.000 2.179 22 I HA -0.283 3.887 4.170 0.000 0.000 0.242 22 I C 2.716 178.688 176.117 -0.242 0.000 1.088 22 I CA 1.265 62.427 61.300 -0.230 0.000 1.357 22 I CB -0.383 37.432 38.000 -0.309 0.000 1.051 22 I HN 0.361 nan 8.210 nan 0.000 0.409 23 Q N 0.587 120.279 119.800 -0.180 0.000 2.135 23 Q HA -0.194 4.146 4.340 0.000 0.000 0.204 23 Q C 2.448 178.382 176.000 -0.110 0.000 0.981 23 Q CA 1.813 57.532 55.803 -0.141 0.000 0.856 23 Q CB -0.413 28.269 28.738 -0.093 0.000 0.902 23 Q HN 0.593 nan 8.270 nan 0.000 0.425 24 A N 1.166 123.931 122.820 -0.091 0.000 1.902 24 A HA -0.082 4.238 4.320 0.000 0.000 0.217 24 A C 2.358 179.895 177.584 -0.078 0.000 1.181 24 A CA 1.835 53.830 52.037 -0.069 0.000 0.623 24 A CB -0.629 18.342 19.000 -0.048 0.000 0.818 24 A HN 0.375 nan 8.150 nan 0.000 0.443 25 A N -0.252 122.510 122.820 -0.096 0.000 1.898 25 A HA -0.011 4.309 4.320 0.000 0.000 0.216 25 A C 2.153 179.672 177.584 -0.109 0.000 1.181 25 A CA 1.437 53.416 52.037 -0.096 0.000 0.620 25 A CB -0.584 18.353 19.000 -0.105 0.000 0.819 25 A HN 0.468 nan 8.150 nan 0.000 0.442 26 L N -0.881 120.258 121.223 -0.140 0.000 2.093 26 L HA -0.176 4.164 4.340 0.000 0.000 0.208 26 L C 3.061 179.876 176.870 -0.091 0.000 1.085 26 L CA 0.995 55.760 54.840 -0.125 0.000 0.755 26 L CB -0.587 41.379 42.059 -0.154 0.000 0.904 26 L HN 0.453 nan 8.230 nan 0.000 0.435 27 A N 0.165 122.935 122.820 -0.083 0.000 1.930 27 A HA -0.225 4.095 4.320 0.000 0.000 0.217 27 A C 2.359 179.902 177.584 -0.068 0.000 1.175 27 A CA 1.610 53.607 52.037 -0.066 0.000 0.627 27 A CB -0.402 18.565 19.000 -0.056 0.000 0.815 27 A HN 0.261 nan 8.150 nan 0.000 0.443 28 R N 0.197 120.655 120.500 -0.070 0.000 2.092 28 R HA 0.060 4.400 4.340 0.000 0.000 0.231 28 R C 2.125 178.372 176.300 -0.087 0.000 1.119 28 R CA 1.730 57.788 56.100 -0.069 0.000 0.970 28 R CB -0.875 29.388 30.300 -0.061 0.000 0.864 28 R HN 0.372 nan 8.270 nan 0.000 0.440 29 A N 0.638 123.398 122.820 -0.101 0.000 1.908 29 A HA -0.186 4.134 4.320 0.000 0.000 0.218 29 A C 2.224 179.715 177.584 -0.154 0.000 1.181 29 A CA 1.663 53.618 52.037 -0.138 0.000 0.627 29 A CB -0.637 18.282 19.000 -0.136 0.000 0.818 29 A HN 0.407 nan 8.150 nan 0.000 0.445 30 R N -0.481 119.949 120.500 -0.117 0.000 2.200 30 R HA -0.141 4.199 4.340 0.000 0.000 0.234 30 R C 1.609 177.846 176.300 -0.105 0.000 1.127 30 R CA 1.333 57.369 56.100 -0.107 0.000 0.989 30 R CB -0.083 30.174 30.300 -0.073 0.000 0.869 30 R HN 0.292 nan 8.270 nan 0.000 0.459 31 K N -0.461 119.882 120.400 -0.096 0.000 2.097 31 K HA -0.080 4.240 4.320 0.000 0.000 0.205 31 K C 1.811 178.355 176.600 -0.093 0.000 1.050 31 K CA 1.977 58.215 56.287 -0.082 0.000 0.938 31 K CB -0.018 32.441 32.500 -0.068 0.000 0.718 31 K HN 0.440 nan 8.250 nan 0.000 0.442 32 T N -3.130 111.351 114.554 -0.121 0.000 2.975 32 T HA 0.296 4.646 4.350 0.000 0.000 0.261 32 T C 0.788 175.378 174.700 -0.183 0.000 0.984 32 T CA -0.373 61.651 62.100 -0.127 0.000 0.911 32 T CB 0.174 68.977 68.868 -0.109 0.000 1.127 32 T HN -0.119 nan 8.240 nan 0.000 0.514 33 L N 1.386 122.454 121.223 -0.258 0.000 2.331 33 L HA 0.691 5.031 4.340 0.000 0.000 0.275 33 L C 0.083 176.770 176.870 -0.304 0.000 1.022 33 L CA -1.287 53.313 54.840 -0.401 0.000 0.812 33 L CB 1.789 43.413 42.059 -0.724 0.000 1.257 33 L HN -0.025 nan 8.230 nan 0.000 0.435 34 R N 0.308 120.640 120.500 -0.280 0.000 2.832 34 R HA 0.473 4.813 4.340 0.000 0.000 0.271 34 R C -0.704 175.509 176.300 -0.145 0.000 0.996 34 R CA -0.984 54.929 56.100 -0.313 0.000 0.977 34 R CB 1.127 31.136 30.300 -0.486 0.000 1.168 34 R HN 0.632 nan 8.270 nan 0.000 0.482 35 H N -0.008 119.114 119.070 0.086 0.000 2.826 35 H HA -0.155 4.401 4.556 0.000 0.000 0.306 35 H C -0.591 174.875 175.328 0.230 0.000 1.235 35 H CA 0.278 56.419 56.048 0.156 0.000 1.150 35 H CB -1.800 28.066 29.762 0.173 0.000 1.409 35 H HN 0.418 nan 8.280 nan 0.000 0.420 36 L N 1.078 122.431 121.223 0.216 0.000 2.462 36 L HA 0.014 4.354 4.340 0.000 0.000 0.272 36 L C 1.261 178.285 176.870 0.257 0.000 1.166 36 L CA 0.495 55.460 54.840 0.209 0.000 0.880 36 L CB 0.488 42.595 42.059 0.080 0.000 1.142 36 L HN 0.150 nan 8.230 nan 0.000 0.473 37 D N 1.713 122.300 120.400 0.312 0.000 2.626 37 D HA 0.097 4.737 4.640 0.000 0.000 0.274 37 D C -0.203 176.351 176.300 0.423 0.000 1.045 37 D CA 0.529 54.760 54.000 0.385 0.000 0.925 37 D CB 0.618 41.748 40.800 0.549 0.000 1.260 37 D HN 0.565 nan 8.370 nan 0.000 0.490 38 W N 1.045 122.421 121.300 0.127 0.000 3.025 38 W HA 0.576 5.236 4.660 -0.000 0.000 0.343 38 W C -1.880 174.731 176.519 0.153 0.000 1.246 38 W CA -1.373 56.003 57.345 0.052 0.000 1.178 38 W CB 0.435 29.845 29.460 -0.084 0.000 1.463 38 W HN -0.176 nan 8.180 nan 0.000 0.578 39 F N -0.137 119.842 119.950 0.047 0.000 2.613 39 F HA 0.831 5.359 4.527 0.000 0.000 0.314 39 F C -1.174 174.693 175.800 0.113 0.000 1.075 39 F CA -1.658 56.295 58.000 -0.078 0.000 0.945 39 F CB 2.088 41.066 39.000 -0.037 0.000 1.310 39 F HN 0.475 nan 8.300 nan 0.000 0.467 40 E N 1.582 121.930 120.200 0.248 0.000 2.260 40 E HA 0.476 4.826 4.350 0.000 0.000 0.266 40 E C -1.550 175.185 176.600 0.226 0.000 0.887 40 E CA -1.129 55.388 56.400 0.194 0.000 0.777 40 E CB 2.905 32.715 29.700 0.183 0.000 1.205 40 E HN 0.536 nan 8.360 nan 0.000 0.414 41 V N 4.478 124.524 119.914 0.220 0.000 2.470 41 V HA 0.031 4.151 4.120 0.000 0.000 0.276 41 V C 0.913 177.070 176.094 0.106 0.000 1.040 41 V CA 0.036 62.436 62.300 0.167 0.000 1.008 41 V CB 0.868 32.786 31.823 0.158 0.000 0.990 41 V HN 0.641 nan 8.190 nan 0.000 0.477 42 K N 3.088 123.539 120.400 0.085 0.000 2.244 42 K HA 0.287 4.607 4.320 0.000 0.000 0.200 42 K C 0.293 176.925 176.600 0.053 0.000 1.052 42 K CA 0.620 56.946 56.287 0.064 0.000 0.980 42 K CB 0.583 33.117 32.500 0.057 0.000 0.838 42 K HN 0.789 nan 8.250 nan 0.000 0.481 43 E N 0.009 120.241 120.200 0.053 0.000 2.392 43 E HA 0.448 4.798 4.350 0.000 0.000 0.279 43 E C -1.018 175.613 176.600 0.051 0.000 0.964 43 E CA -0.452 55.976 56.400 0.047 0.000 0.777 43 E CB 2.530 32.253 29.700 0.039 0.000 1.249 43 E HN -0.112 nan 8.360 nan 0.000 0.449 44 I N 2.607 123.209 120.570 0.054 0.000 2.447 44 I HA 0.479 4.649 4.170 0.000 0.000 0.287 44 I C -0.139 176.019 176.117 0.069 0.000 1.023 44 I CA -0.508 60.833 61.300 0.068 0.000 1.083 44 I CB 1.028 39.071 38.000 0.072 0.000 1.245 44 I HN 0.510 nan 8.210 nan 0.000 0.434 45 R N 4.433 124.976 120.500 0.073 0.000 2.929 45 R HA 0.971 5.311 4.340 0.000 0.000 0.259 45 R C -0.734 175.594 176.300 0.046 0.000 1.141 45 R CA -1.142 54.989 56.100 0.051 0.000 0.991 45 R CB 1.993 32.311 30.300 0.030 0.000 1.287 45 R HN 0.624 nan 8.270 nan 0.000 0.450 46 G N -0.297 108.503 108.800 -0.000 0.000 2.349 46 G HA2 0.378 4.338 3.960 0.000 0.000 0.294 46 G HA3 0.378 4.338 3.960 0.000 0.000 0.294 46 G C -1.328 173.531 174.900 -0.068 0.000 1.380 46 G CA -0.294 44.776 45.100 -0.049 0.000 0.811 46 G HN 0.805 nan 8.290 nan 0.000 0.519 47 T N -1.640 112.857 114.554 -0.095 0.000 2.945 47 T HA 0.790 5.141 4.350 0.000 0.000 0.286 47 T C -0.098 174.540 174.700 -0.105 0.000 1.025 47 T CA -0.688 61.365 62.100 -0.078 0.000 1.039 47 T CB 1.730 70.562 68.868 -0.060 0.000 1.068 47 T HN 0.561 nan 8.240 nan 0.000 0.497 48 I N 0.879 121.403 120.570 -0.076 0.000 2.474 48 I HA 0.666 4.836 4.170 0.000 0.000 0.294 48 I C 0.727 176.810 176.117 -0.058 0.000 1.005 48 I CA -0.810 60.445 61.300 -0.075 0.000 1.113 48 I CB 1.961 39.927 38.000 -0.056 0.000 1.289 48 I HN 0.975 nan 8.210 nan 0.000 0.436 49 G N 3.117 111.882 108.800 -0.058 0.000 3.222 49 G HA2 0.362 4.322 3.960 0.000 0.000 0.263 49 G HA3 0.362 4.322 3.960 0.000 0.000 0.263 49 G C 0.364 175.244 174.900 -0.034 0.000 1.312 49 G CA -0.207 44.867 45.100 -0.042 0.000 0.934 49 G HN 0.673 nan 8.290 nan 0.000 0.577 50 E N -0.369 119.815 120.200 -0.026 0.000 2.038 50 E HA -0.042 4.308 4.350 0.000 0.000 0.195 50 E C 2.046 178.634 176.600 -0.019 0.000 1.000 50 E CA 1.967 58.355 56.400 -0.020 0.000 0.803 50 E CB -0.348 29.343 29.700 -0.015 0.000 0.750 50 E HN 0.463 nan 8.360 nan 0.000 0.448 51 A N 0.053 122.860 122.820 -0.021 0.000 2.278 51 A HA 0.562 4.882 4.320 0.000 0.000 0.212 51 A C 1.294 178.864 177.584 -0.023 0.000 1.213 51 A CA 0.637 52.664 52.037 -0.017 0.000 0.840 51 A CB -0.451 18.543 19.000 -0.011 0.000 0.866 51 A HN 0.577 nan 8.150 nan 0.000 0.489 52 G N -1.436 107.342 108.800 -0.036 0.000 2.713 52 G HA2 -0.095 3.865 3.960 0.000 0.000 0.215 52 G HA3 -0.095 3.865 3.960 0.000 0.000 0.215 52 G C -0.163 174.682 174.900 -0.091 0.000 1.265 52 G CA -0.296 44.774 45.100 -0.049 0.000 1.204 52 G HN 0.640 nan 8.290 nan 0.000 0.545 53 V N 2.688 122.518 119.914 -0.139 0.000 2.585 53 V HA 0.352 4.472 4.120 0.000 0.000 0.296 53 V C 1.621 177.588 176.094 -0.213 0.000 1.035 53 V CA 1.714 63.849 62.300 -0.274 0.000 1.084 53 V CB 1.373 32.848 31.823 -0.579 0.000 0.953 53 V HN 0.880 nan 8.190 nan 0.000 0.483 54 K N 3.413 123.696 120.400 -0.196 0.000 2.161 54 K HA 0.208 4.529 4.320 0.000 0.000 0.205 54 K C 0.637 177.161 176.600 -0.128 0.000 1.035 54 K CA 0.334 56.548 56.287 -0.121 0.000 0.970 54 K CB 0.407 32.857 32.500 -0.084 0.000 0.866 54 K HN 0.762 nan 8.250 nan 0.000 0.461 55 E N -0.186 119.918 120.200 -0.159 0.000 2.263 55 E HA 0.172 4.522 4.350 0.000 0.000 0.268 55 E C -1.732 174.785 176.600 -0.139 0.000 0.884 55 E CA -0.717 55.623 56.400 -0.100 0.000 0.766 55 E CB 1.087 30.764 29.700 -0.039 0.000 1.196 55 E HN 0.081 nan 8.360 nan 0.000 0.416 56 Y N 2.095 122.390 120.300 -0.008 0.000 2.304 56 Y HA 0.221 4.771 4.550 0.000 0.000 0.328 56 Y C 0.182 176.076 175.900 -0.010 0.000 1.123 56 Y CA -0.009 58.086 58.100 -0.007 0.000 1.218 56 Y CB 1.374 39.829 38.460 -0.008 0.000 1.207 56 Y HN 0.355 nan 8.280 nan 0.000 0.495 57 Q N 2.631 122.517 119.800 0.144 0.000 2.309 57 Q HA 0.509 4.849 4.340 0.000 0.000 0.270 57 Q C -1.517 174.526 176.000 0.072 0.000 1.023 57 Q CA -0.768 55.082 55.803 0.077 0.000 0.758 57 Q CB 2.381 31.142 28.738 0.040 0.000 1.247 57 Q HN 0.386 nan 8.270 nan 0.000 0.455 58 V N 3.252 123.195 119.914 0.048 0.000 2.357 58 V HA 0.296 4.416 4.120 0.000 0.000 0.284 58 V C -0.110 175.996 176.094 0.020 0.000 1.018 58 V CA -0.759 61.561 62.300 0.033 0.000 0.841 58 V CB 1.579 33.408 31.823 0.009 0.000 0.991 58 V HN 0.526 nan 8.190 nan 0.000 0.437 59 V N 7.249 127.182 119.914 0.031 0.000 2.461 59 V HA 0.514 4.634 4.120 0.000 0.000 0.275 59 V C -0.140 175.978 176.094 0.041 0.000 1.047 59 V CA -0.279 62.038 62.300 0.029 0.000 0.955 59 V CB 1.002 32.844 31.823 0.032 0.000 0.988 59 V HN 0.746 nan 8.190 nan 0.000 0.471 60 L N 2.814 124.058 121.223 0.035 0.000 2.415 60 L HA 0.806 5.146 4.340 0.000 0.000 0.256 60 L C -0.635 176.265 176.870 0.050 0.000 1.010 60 L CA -0.939 53.939 54.840 0.064 0.000 0.826 60 L CB 1.681 43.786 42.059 0.076 0.000 1.405 60 L HN 0.310 nan 8.230 nan 0.000 0.410 61 E N 0.978 121.218 120.200 0.065 0.000 2.175 61 E HA 0.614 4.965 4.350 0.000 0.000 0.278 61 E C -1.160 175.416 176.600 -0.040 0.000 0.969 61 E CA -0.551 55.859 56.400 0.017 0.000 0.796 61 E CB 2.561 32.277 29.700 0.027 0.000 1.104 61 E HN 0.519 nan 8.360 nan 0.000 0.395 62 V N 1.951 121.816 119.914 -0.080 0.000 2.409 62 V HA 0.488 4.609 4.120 0.000 0.000 0.291 62 V C 0.429 176.362 176.094 -0.269 0.000 1.020 62 V CA -0.815 61.404 62.300 -0.134 0.000 0.848 62 V CB 1.782 33.595 31.823 -0.018 0.000 0.990 62 V HN 0.699 nan 8.190 nan 0.000 0.430 63 G N 4.507 112.799 108.800 -0.847 0.000 2.343 63 G HA2 0.748 4.708 3.960 0.000 0.000 0.319 63 G HA3 0.748 4.708 3.960 0.000 0.000 0.319 63 G C -1.032 173.654 174.900 -0.356 0.000 1.126 63 G CA -0.360 43.998 45.100 -1.237 0.000 0.889 63 G HN 0.713 nan 8.290 nan 0.000 0.457 64 F N 0.076 119.968 119.950 -0.096 0.000 2.613 64 F HA 0.706 5.233 4.527 0.001 0.000 0.310 64 F C -0.310 175.664 175.800 0.290 0.000 1.085 64 F CA -1.713 56.384 58.000 0.161 0.000 0.945 64 F CB 1.712 40.755 39.000 0.071 0.000 1.298 64 F HN 0.507 nan 8.300 nan 0.000 0.455 65 R N 2.848 123.566 120.500 0.364 0.000 2.340 65 R HA 0.531 4.871 4.340 0.000 0.000 0.300 65 R C -1.068 175.243 176.300 0.017 0.000 1.069 65 R CA -0.473 55.566 56.100 -0.101 0.000 0.984 65 R CB 0.664 30.818 30.300 -0.243 0.000 1.003 65 R HN 0.885 nan 8.270 nan 0.000 0.459 66 L N 3.688 124.822 121.223 -0.148 0.000 2.350 66 L HA 0.205 4.546 4.340 0.000 0.000 0.275 66 L C 0.486 177.335 176.870 -0.035 0.000 1.099 66 L CA -0.541 54.292 54.840 -0.012 0.000 0.808 66 L CB 1.209 43.228 42.059 -0.067 0.000 1.149 66 L HN 0.554 nan 8.230 nan 0.000 0.442 67 E N 2.071 122.306 120.200 0.059 0.000 2.384 67 E HA -0.040 4.310 4.350 0.000 0.000 0.266 67 E C -0.228 176.364 176.600 -0.013 0.000 1.012 67 E CA 0.040 56.457 56.400 0.028 0.000 0.901 67 E CB 0.800 30.556 29.700 0.092 0.000 0.967 67 E HN 0.416 nan 8.360 nan 0.000 0.435 68 E N 2.873 123.051 120.200 -0.036 0.000 1.774 68 E HA 0.021 4.371 4.350 0.000 0.000 0.265 68 E C -0.425 176.168 176.600 -0.012 0.000 1.207 68 E CA -0.182 56.198 56.400 -0.034 0.000 1.054 68 E CB 0.013 29.688 29.700 -0.043 0.000 1.074 68 E HN 0.305 nan 8.360 nan 0.000 0.433 69 T N 0.000 114.552 114.554 -0.003 0.000 0.000 69 T HA 0.000 4.350 4.350 0.000 0.000 0.000 69 T CA 0.000 62.103 62.100 0.005 0.000 0.000 69 T CB 0.000 68.871 68.868 0.005 0.000 0.000 69 T HN 0.000 nan 8.240 nan 0.000 0.000