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 1i50_1_J DATA FIRST_RESID 1 DATA SEQUENCE MIVPVRCFSC GKVVGDKWES YLNLLQEDEL DEGTALSRLG LKRYCCRRMI DATA SEQUENCE LTHVDLIEKF LRYNP 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 0.000 176.373 176.300 0.122 0.000 1.140 1 M CA 0.000 55.387 55.300 0.145 0.000 0.988 1 M CB 0.000 32.741 32.600 0.234 0.000 1.302 2 I N 0.290 120.935 120.570 0.126 0.000 3.108 2 I HA 0.444 4.614 4.170 -0.000 0.000 0.312 2 I C -0.320 175.614 176.117 -0.304 0.000 1.095 2 I CA -1.620 59.663 61.300 -0.028 0.000 1.000 2 I CB 2.136 40.100 38.000 -0.060 0.000 1.229 2 I HN -0.199 nan 8.210 nan 0.000 0.454 3 V N 3.341 122.772 119.914 -0.804 0.000 2.555 3 V HA -0.038 4.082 4.120 -0.000 0.000 0.299 3 V C -2.134 173.710 176.094 -0.418 0.000 1.012 3 V CA -0.686 61.071 62.300 -0.906 0.000 1.180 3 V CB -1.211 30.245 31.823 -0.611 0.000 0.887 3 V HN 0.535 nan 8.190 nan 0.000 0.476 4 P HA 0.091 nan 4.420 nan 0.000 0.267 4 P C 1.094 178.282 177.300 -0.187 0.000 1.200 4 P CA -0.097 62.879 63.100 -0.207 0.000 0.772 4 P CB 0.726 32.238 31.700 -0.313 0.000 0.855 5 V N 2.588 122.440 119.914 -0.103 0.000 2.287 5 V HA -0.173 3.947 4.120 -0.000 0.000 0.248 5 V C 1.231 177.271 176.094 -0.089 0.000 1.053 5 V CA 1.796 64.051 62.300 -0.075 0.000 1.027 5 V CB -0.658 31.147 31.823 -0.030 0.000 0.646 5 V HN 0.579 nan 8.190 nan 0.000 0.447 6 R N -1.681 118.759 120.500 -0.102 0.000 2.867 6 R HA 0.433 4.773 4.340 -0.000 0.000 0.268 6 R C -0.902 175.272 176.300 -0.210 0.000 1.014 6 R CA -0.683 55.351 56.100 -0.110 0.000 0.946 6 R CB 1.358 31.634 30.300 -0.039 0.000 1.208 6 R HN 0.266 nan 8.270 nan 0.000 0.477 7 C N 2.611 121.809 119.300 -0.169 0.000 2.657 7 C HA 0.163 4.623 4.460 -0.000 0.000 0.404 7 C C 1.822 176.768 174.990 -0.074 0.000 1.369 7 C CA -0.342 58.556 59.018 -0.200 0.000 1.665 7 C CB -1.878 25.796 27.740 -0.109 0.000 2.453 7 C HN 0.832 nan 8.230 nan 0.000 0.599 8 F N 3.261 123.203 119.950 -0.012 0.000 2.111 8 F HA -0.229 4.298 4.527 -0.000 0.000 0.300 8 F C 2.553 178.348 175.800 -0.009 0.000 1.088 8 F CA 1.857 59.852 58.000 -0.008 0.000 1.243 8 F CB -0.268 38.732 39.000 -0.001 0.000 0.996 8 F HN 0.679 nan 8.300 nan 0.000 0.483 9 S N -0.486 115.320 115.700 0.177 0.000 2.348 9 S HA -0.174 4.296 4.470 -0.000 0.000 0.219 9 S C 1.952 176.575 174.600 0.038 0.000 1.033 9 S CA 1.309 59.563 58.200 0.089 0.000 0.974 9 S CB -0.575 62.660 63.200 0.058 0.000 0.868 9 S HN 0.642 nan 8.310 nan 0.000 0.459 10 C N -0.343 118.963 119.300 0.010 0.000 2.791 10 C HA 0.736 5.196 4.460 -0.000 0.000 0.288 10 C C 2.003 176.990 174.990 -0.005 0.000 1.271 10 C CA 0.049 59.061 59.018 -0.009 0.000 1.726 10 C CB -0.254 27.465 27.740 -0.035 0.000 2.145 10 C HN 0.649 nan 8.230 nan 0.000 0.572 11 G N 0.456 109.255 108.800 -0.003 0.000 2.238 11 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.217 11 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.217 11 G C 0.149 175.037 174.900 -0.021 0.000 0.996 11 G CA 0.104 45.202 45.100 -0.003 0.000 0.632 11 G HN 0.512 nan 8.290 nan 0.000 0.503 12 K N 1.250 121.630 120.400 -0.032 0.000 2.578 12 K HA 0.174 4.494 4.320 -0.000 0.000 0.279 12 K C 0.798 177.371 176.600 -0.045 0.000 0.983 12 K CA 0.330 56.594 56.287 -0.038 0.000 1.078 12 K CB 0.464 32.935 32.500 -0.048 0.000 0.852 12 K HN 0.241 nan 8.250 nan 0.000 0.490 13 V N 5.307 125.200 119.914 -0.035 0.000 2.508 13 V HA 0.015 4.135 4.120 -0.000 0.000 0.281 13 V C 1.182 177.249 176.094 -0.046 0.000 1.041 13 V CA -0.009 62.269 62.300 -0.037 0.000 1.016 13 V CB 1.396 33.206 31.823 -0.022 0.000 0.984 13 V HN 0.639 nan 8.190 nan 0.000 0.478 14 V N 3.767 123.642 119.914 -0.065 0.000 3.497 14 V HA 0.183 4.303 4.120 -0.000 0.000 0.272 14 V C 1.974 178.032 176.094 -0.059 0.000 1.474 14 V CA 0.896 63.153 62.300 -0.071 0.000 1.025 14 V CB 0.731 32.480 31.823 -0.122 0.000 0.820 14 V HN 0.929 nan 8.190 nan 0.000 0.437 15 G N 0.999 109.759 108.800 -0.067 0.000 2.882 15 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.206 15 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.206 15 G C 0.755 175.655 174.900 -0.001 0.000 1.155 15 G CA 1.002 46.067 45.100 -0.059 0.000 0.800 15 G HN 0.666 nan 8.290 nan 0.000 0.524 16 D N -0.754 119.654 120.400 0.014 0.000 2.538 16 D HA 0.096 4.736 4.640 -0.000 0.000 0.231 16 D C 0.996 177.329 176.300 0.054 0.000 1.229 16 D CA -0.221 53.800 54.000 0.034 0.000 0.828 16 D CB -0.020 40.790 40.800 0.017 0.000 1.035 16 D HN 0.270 nan 8.370 nan 0.000 0.495 17 K N -0.411 120.038 120.400 0.081 0.000 2.520 17 K HA 0.105 4.425 4.320 -0.000 0.000 0.206 17 K C 1.029 177.736 176.600 0.178 0.000 1.122 17 K CA -0.622 55.723 56.287 0.095 0.000 1.045 17 K CB 0.571 33.103 32.500 0.053 0.000 0.932 17 K HN 0.093 nan 8.250 nan 0.000 0.571 18 W N 2.930 124.226 121.300 -0.006 0.000 2.379 18 W HA -0.126 4.534 4.660 -0.000 0.000 0.307 18 W C 1.044 177.620 176.519 0.094 0.000 1.200 18 W CA 1.600 58.965 57.345 0.033 0.000 1.297 18 W CB 0.341 29.781 29.460 -0.034 0.000 1.140 18 W HN 0.106 nan 8.180 nan 0.000 0.507 19 E N 0.260 120.463 120.200 0.004 0.000 2.072 19 E HA -0.160 4.189 4.350 -0.000 0.000 0.191 19 E C 2.239 178.760 176.600 -0.132 0.000 0.985 19 E CA 1.657 57.985 56.400 -0.120 0.000 0.801 19 E CB -0.462 29.241 29.700 0.006 0.000 0.750 19 E HN 0.092 nan 8.360 nan 0.000 0.452 20 S N 0.889 116.563 115.700 -0.043 0.000 2.359 20 S HA -0.213 4.257 4.470 -0.000 0.000 0.224 20 S C 1.835 176.402 174.600 -0.057 0.000 1.035 20 S CA 1.276 59.456 58.200 -0.033 0.000 1.018 20 S CB -0.505 62.703 63.200 0.014 0.000 0.876 20 S HN 0.347 nan 8.310 nan 0.000 0.448 21 Y N 2.013 122.206 120.300 -0.179 0.000 2.165 21 Y HA -0.154 4.396 4.550 -0.000 0.000 0.286 21 Y C 2.012 177.731 175.900 -0.301 0.000 1.155 21 Y CA 1.025 58.997 58.100 -0.212 0.000 1.164 21 Y CB -0.617 37.712 38.460 -0.219 0.000 0.978 21 Y HN 0.094 nan 8.280 nan 0.000 0.513 22 L N 0.878 121.798 121.223 -0.504 0.000 2.046 22 L HA -0.244 4.096 4.340 -0.000 0.000 0.208 22 L C 2.100 178.750 176.870 -0.367 0.000 1.077 22 L CA 1.712 56.219 54.840 -0.555 0.000 0.747 22 L CB -1.232 40.496 42.059 -0.552 0.000 0.896 22 L HN 0.300 nan 8.230 nan 0.000 0.432 23 N N -0.593 117.953 118.700 -0.257 0.000 2.106 23 N HA -0.121 4.619 4.740 -0.000 0.000 0.188 23 N C 1.956 177.359 175.510 -0.179 0.000 1.029 23 N CA 1.052 53.997 53.050 -0.176 0.000 0.848 23 N CB -0.376 38.041 38.487 -0.116 0.000 1.007 23 N HN 0.280 nan 8.380 nan 0.000 0.423 24 L N 0.870 121.983 121.223 -0.185 0.000 2.197 24 L HA -0.189 4.151 4.340 -0.000 0.000 0.215 24 L C 2.088 178.839 176.870 -0.199 0.000 1.095 24 L CA 0.874 55.619 54.840 -0.159 0.000 0.764 24 L CB -0.269 41.712 42.059 -0.129 0.000 0.897 24 L HN 0.178 nan 8.230 nan 0.000 0.436 25 L N -1.653 119.393 121.223 -0.294 0.000 2.121 25 L HA -0.123 4.217 4.340 -0.000 0.000 0.200 25 L C 2.501 179.263 176.870 -0.180 0.000 1.077 25 L CA 0.839 55.517 54.840 -0.270 0.000 0.766 25 L CB -0.523 41.304 42.059 -0.386 0.000 0.931 25 L HN 0.278 nan 8.230 nan 0.000 0.452 26 Q N 0.848 120.543 119.800 -0.176 0.000 1.889 26 Q HA -0.225 4.115 4.340 -0.000 0.000 0.211 26 Q C 1.893 177.837 176.000 -0.094 0.000 0.988 26 Q CA 1.802 57.531 55.803 -0.123 0.000 0.861 26 Q CB -0.069 28.599 28.738 -0.116 0.000 0.922 26 Q HN 0.393 nan 8.270 nan 0.000 0.425 27 E N -0.086 120.060 120.200 -0.090 0.000 2.333 27 E HA -0.169 4.181 4.350 -0.000 0.000 0.198 27 E C 0.539 177.102 176.600 -0.062 0.000 1.007 27 E CA 1.103 57.462 56.400 -0.068 0.000 0.845 27 E CB 0.147 29.810 29.700 -0.062 0.000 0.766 27 E HN 0.419 nan 8.360 nan 0.000 0.507 28 D N -0.443 119.913 120.400 -0.074 0.000 2.469 28 D HA 0.039 4.679 4.640 -0.000 0.000 0.213 28 D C -0.506 175.757 176.300 -0.061 0.000 1.135 28 D CA -0.042 53.921 54.000 -0.061 0.000 0.834 28 D CB 0.446 41.209 40.800 -0.062 0.000 1.009 28 D HN 0.020 nan 8.370 nan 0.000 0.507 29 E N 0.347 120.504 120.200 -0.071 0.000 2.403 29 E HA -0.226 4.124 4.350 -0.000 0.000 0.241 29 E C -0.279 176.285 176.600 -0.060 0.000 1.201 29 E CA 0.147 56.508 56.400 -0.065 0.000 0.721 29 E CB -1.288 28.383 29.700 -0.048 0.000 1.245 29 E HN 0.446 nan 8.360 nan 0.000 0.392 30 L N 1.028 122.207 121.223 -0.073 0.000 2.454 30 L HA 0.240 4.580 4.340 -0.000 0.000 0.256 30 L C 1.082 177.915 176.870 -0.062 0.000 1.136 30 L CA -0.579 54.226 54.840 -0.058 0.000 0.804 30 L CB 0.433 42.459 42.059 -0.056 0.000 1.181 30 L HN 0.110 nan 8.230 nan 0.000 0.469 31 D N -0.512 119.867 120.400 -0.034 0.000 2.229 31 D HA 0.094 4.734 4.640 -0.000 0.000 0.249 31 D C 0.277 176.581 176.300 0.007 0.000 1.027 31 D CA -0.491 53.498 54.000 -0.018 0.000 0.923 31 D CB 1.549 42.349 40.800 0.000 0.000 1.174 31 D HN 0.422 nan 8.370 nan 0.000 0.443 32 E N 1.301 121.523 120.200 0.037 0.000 2.097 32 E HA -0.131 4.219 4.350 -0.000 0.000 0.196 32 E C 2.042 178.740 176.600 0.164 0.000 1.000 32 E CA 1.866 58.355 56.400 0.149 0.000 0.804 32 E CB -0.544 29.272 29.700 0.193 0.000 0.740 32 E HN 0.751 nan 8.360 nan 0.000 0.454 33 G N -0.011 108.846 108.800 0.095 0.000 2.404 33 G HA2 -0.260 3.699 3.960 -0.000 0.000 0.215 33 G HA3 -0.260 3.699 3.960 -0.000 0.000 0.215 33 G C 1.666 176.608 174.900 0.069 0.000 1.174 33 G CA 1.370 46.516 45.100 0.078 0.000 0.780 33 G HN 0.279 nan 8.290 nan 0.000 0.537 34 T N 1.683 116.268 114.554 0.051 0.000 2.821 34 T HA 0.079 4.429 4.350 -0.000 0.000 0.267 34 T C 2.778 177.508 174.700 0.049 0.000 1.046 34 T CA 1.359 63.481 62.100 0.038 0.000 1.139 34 T CB -0.295 68.584 68.868 0.019 0.000 0.871 34 T HN 0.368 nan 8.240 nan 0.000 0.454 35 A N 1.488 124.349 122.820 0.068 0.000 1.858 35 A HA 0.020 4.340 4.320 -0.000 0.000 0.216 35 A C 2.306 179.986 177.584 0.158 0.000 1.190 35 A CA 1.194 53.287 52.037 0.093 0.000 0.617 35 A CB -0.919 18.122 19.000 0.067 0.000 0.827 35 A HN 0.453 nan 8.150 nan 0.000 0.443 36 L N -0.431 120.906 121.223 0.190 0.000 2.046 36 L HA -0.176 4.163 4.340 -0.000 0.000 0.208 36 L C 2.835 179.741 176.870 0.060 0.000 1.077 36 L CA 1.529 56.436 54.840 0.111 0.000 0.747 36 L CB -0.394 41.704 42.059 0.065 0.000 0.896 36 L HN 0.322 nan 8.230 nan 0.000 0.432 37 S N -0.782 114.951 115.700 0.055 0.000 2.402 37 S HA -0.142 4.328 4.470 -0.000 0.000 0.229 37 S C 2.043 176.662 174.600 0.030 0.000 1.021 37 S CA 0.993 59.214 58.200 0.036 0.000 0.974 37 S CB -0.180 63.039 63.200 0.033 0.000 0.800 37 S HN 0.312 nan 8.310 nan 0.000 0.484 38 R N 0.439 120.961 120.500 0.037 0.000 2.189 38 R HA 0.169 4.508 4.340 -0.000 0.000 0.218 38 R C 1.446 177.762 176.300 0.028 0.000 1.074 38 R CA 0.596 56.713 56.100 0.027 0.000 0.991 38 R CB -0.114 30.200 30.300 0.023 0.000 0.883 38 R HN 0.346 nan 8.270 nan 0.000 0.457 39 L N -0.671 120.576 121.223 0.040 0.000 2.591 39 L HA 0.134 4.474 4.340 -0.000 0.000 0.228 39 L C 1.077 177.956 176.870 0.015 0.000 1.133 39 L CA 0.512 55.372 54.840 0.033 0.000 0.880 39 L CB 0.328 42.417 42.059 0.050 0.000 1.033 39 L HN 0.487 nan 8.230 nan 0.000 0.450 40 G N 0.285 109.092 108.800 0.012 0.000 2.176 40 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.253 40 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.253 40 G C 0.352 175.249 174.900 -0.005 0.000 0.979 40 G CA -0.249 44.852 45.100 0.003 0.000 0.641 40 G HN 0.250 nan 8.290 nan 0.000 0.530 41 L N 1.506 122.726 121.223 -0.006 0.000 2.451 41 L HA 0.238 4.578 4.340 -0.000 0.000 0.272 41 L C 1.971 178.837 176.870 -0.006 0.000 1.258 41 L CA 0.523 55.353 54.840 -0.017 0.000 1.132 41 L CB 0.054 42.095 42.059 -0.030 0.000 1.361 41 L HN 0.511 nan 8.230 nan 0.000 0.438 42 K N 2.345 122.739 120.400 -0.011 0.000 2.137 42 K HA 0.012 4.332 4.320 -0.000 0.000 0.202 42 K C 0.554 177.149 176.600 -0.007 0.000 1.052 42 K CA 0.054 56.340 56.287 -0.002 0.000 0.961 42 K CB 0.070 32.567 32.500 -0.006 0.000 0.741 42 K HN 0.446 nan 8.250 nan 0.000 0.452 43 R N 1.142 121.611 120.500 -0.051 0.000 2.357 43 R HA 0.113 4.453 4.340 -0.000 0.000 0.296 43 R C 0.517 176.760 176.300 -0.095 0.000 1.052 43 R CA -0.659 55.366 56.100 -0.125 0.000 0.988 43 R CB -0.071 30.099 30.300 -0.218 0.000 1.025 43 R HN 0.184 nan 8.270 nan 0.000 0.469 44 Y N 0.952 121.253 120.300 0.001 0.000 2.298 44 Y HA -0.251 4.299 4.550 -0.000 0.000 0.287 44 Y C 2.026 177.926 175.900 -0.000 0.000 1.164 44 Y CA 0.679 58.780 58.100 0.001 0.000 1.229 44 Y CB -1.236 37.228 38.460 0.008 0.000 0.977 44 Y HN 0.732 nan 8.280 nan 0.000 0.538 45 C N -0.963 118.273 119.300 -0.107 0.000 2.429 45 C HA -0.163 4.297 4.460 -0.000 0.000 0.277 45 C C 2.564 177.548 174.990 -0.011 0.000 1.262 45 C CA 0.443 59.457 59.018 -0.007 0.000 1.733 45 C CB -1.699 25.988 27.740 -0.088 0.000 2.010 45 C HN 0.719 nan 8.230 nan 0.000 0.483 46 C N 1.105 120.374 119.300 -0.052 0.000 2.467 46 C HA 0.032 4.492 4.460 -0.000 0.000 0.279 46 C C 3.124 178.084 174.990 -0.049 0.000 1.347 46 C CA 0.706 59.687 59.018 -0.062 0.000 1.748 46 C CB -1.231 26.469 27.740 -0.066 0.000 1.977 46 C HN 0.627 nan 8.230 nan 0.000 0.501 47 R N 1.841 122.336 120.500 -0.008 0.000 2.073 47 R HA -0.159 4.181 4.340 -0.000 0.000 0.234 47 R C 2.299 178.594 176.300 -0.008 0.000 1.134 47 R CA 1.798 57.896 56.100 -0.003 0.000 0.952 47 R CB -0.578 29.753 30.300 0.051 0.000 0.850 47 R HN 0.637 nan 8.270 nan 0.000 0.433 48 R N 0.642 121.164 120.500 0.035 0.000 2.127 48 R HA -0.109 4.231 4.340 -0.000 0.000 0.238 48 R C 2.051 178.350 176.300 -0.000 0.000 1.134 48 R CA 1.563 57.686 56.100 0.038 0.000 0.975 48 R CB -0.523 29.825 30.300 0.081 0.000 0.865 48 R HN 0.050 nan 8.270 nan 0.000 0.447 49 M N 0.625 120.194 119.600 -0.053 0.000 2.065 49 M HA -0.076 4.404 4.480 -0.000 0.000 0.259 49 M C 1.803 178.045 176.300 -0.095 0.000 1.069 49 M CA 1.665 56.886 55.300 -0.132 0.000 1.110 49 M CB -0.119 32.349 32.600 -0.220 0.000 1.328 49 M HN 0.236 nan 8.290 nan 0.000 0.405 50 I N -0.906 119.601 120.570 -0.104 0.000 2.277 50 I HA -0.145 4.025 4.170 -0.000 0.000 0.243 50 I C 2.240 178.328 176.117 -0.048 0.000 1.094 50 I CA 0.868 62.108 61.300 -0.100 0.000 1.393 50 I CB -1.447 36.384 38.000 -0.282 0.000 1.078 50 I HN 0.311 nan 8.210 nan 0.000 0.417 51 L N 0.502 121.671 121.223 -0.091 0.000 2.265 51 L HA -0.141 4.199 4.340 -0.000 0.000 0.215 51 L C 1.885 178.818 176.870 0.105 0.000 1.117 51 L CA 1.820 56.673 54.840 0.021 0.000 0.782 51 L CB -0.642 41.435 42.059 0.030 0.000 0.914 51 L HN 0.109 nan 8.230 nan 0.000 0.441 52 T N -2.014 112.592 114.554 0.087 0.000 3.001 52 T HA 0.064 4.414 4.350 -0.000 0.000 0.251 52 T C 0.547 175.294 174.700 0.080 0.000 1.040 52 T CA -0.265 61.885 62.100 0.084 0.000 0.985 52 T CB -0.338 68.569 68.868 0.065 0.000 1.011 52 T HN 0.418 nan 8.240 nan 0.000 0.509 53 H N 1.512 120.580 119.070 -0.003 0.000 2.852 53 H HA 0.247 4.803 4.556 -0.000 0.000 0.362 53 H C -1.124 174.172 175.328 -0.054 0.000 1.122 53 H CA 0.652 56.641 56.048 -0.098 0.000 1.419 53 H CB 0.539 30.121 29.762 -0.301 0.000 1.401 53 H HN -0.045 nan 8.280 nan 0.000 0.609 54 V N 5.129 124.435 119.914 -1.013 0.000 2.447 54 V HA -0.023 4.097 4.120 -0.000 0.000 0.292 54 V C -0.190 175.352 176.094 -0.919 0.000 1.021 54 V CA -0.752 61.167 62.300 -0.635 0.000 0.850 54 V CB 1.367 33.016 31.823 -0.290 0.000 1.005 54 V HN 0.768 nan 8.190 nan 0.000 0.426 55 D N 3.941 124.015 120.400 -0.543 0.000 2.671 55 D HA 0.221 4.861 4.640 -0.000 0.000 0.228 55 D C 1.262 177.436 176.300 -0.211 0.000 1.102 55 D CA 0.216 54.089 54.000 -0.212 0.000 1.044 55 D CB 0.190 41.065 40.800 0.126 0.000 1.113 55 D HN 0.529 nan 8.370 nan 0.000 0.480 56 L N 1.460 122.483 121.223 -0.334 0.000 2.456 56 L HA -0.069 4.271 4.340 -0.000 0.000 0.224 56 L C 2.214 178.515 176.870 -0.948 0.000 1.148 56 L CA 0.341 54.840 54.840 -0.570 0.000 0.825 56 L CB -0.270 41.448 42.059 -0.568 0.000 0.937 56 L HN 0.486 nan 8.230 nan 0.000 0.450 57 I N -0.050 120.236 120.570 -0.473 0.000 2.286 57 I HA -0.235 3.935 4.170 -0.000 0.000 0.248 57 I C 2.215 178.259 176.117 -0.121 0.000 1.115 57 I CA 1.244 62.420 61.300 -0.206 0.000 1.392 57 I CB 0.016 38.062 38.000 0.077 0.000 1.065 57 I HN 0.249 nan 8.210 nan 0.000 0.418 58 E N 0.946 121.082 120.200 -0.107 0.000 2.463 58 E HA -0.219 4.131 4.350 -0.000 0.000 0.201 58 E C 1.635 178.192 176.600 -0.073 0.000 1.045 58 E CA 0.882 57.261 56.400 -0.036 0.000 0.872 58 E CB 0.034 29.738 29.700 0.007 0.000 0.797 58 E HN 0.604 nan 8.360 nan 0.000 0.538 59 K N -1.172 119.124 120.400 -0.174 0.000 2.365 59 K HA 0.106 4.426 4.320 -0.000 0.000 0.195 59 K C 1.542 178.171 176.600 0.048 0.000 1.079 59 K CA -0.096 56.114 56.287 -0.129 0.000 0.979 59 K CB 0.271 32.666 32.500 -0.176 0.000 0.929 59 K HN -0.063 nan 8.250 nan 0.000 0.523 60 F N 1.460 121.487 119.950 0.129 0.000 2.163 60 F HA -0.020 4.507 4.527 -0.000 0.000 0.297 60 F C 1.747 177.671 175.800 0.206 0.000 1.094 60 F CA 0.743 58.898 58.000 0.257 0.000 1.290 60 F CB -0.792 38.305 39.000 0.162 0.000 1.017 60 F HN -0.115 nan 8.300 nan 0.000 0.483 61 L N -0.135 121.254 121.223 0.277 0.000 2.447 61 L HA -0.183 4.157 4.340 -0.000 0.000 0.225 61 L C 2.094 179.016 176.870 0.087 0.000 1.148 61 L CA 0.992 55.929 54.840 0.162 0.000 0.808 61 L CB -0.574 41.547 42.059 0.102 0.000 0.928 61 L HN 0.101 nan 8.230 nan 0.000 0.448 62 R N -1.291 119.211 120.500 0.004 0.000 2.313 62 R HA 0.046 4.386 4.340 -0.000 0.000 0.199 62 R C -0.214 175.971 176.300 -0.192 0.000 0.958 62 R CA 0.091 56.114 56.100 -0.129 0.000 1.047 62 R CB -0.034 30.129 30.300 -0.228 0.000 0.955 62 R HN 0.232 nan 8.270 nan 0.000 0.481 63 Y N 0.354 120.700 120.300 0.076 0.000 2.299 63 Y HA 0.029 4.579 4.550 -0.000 0.000 0.326 63 Y C 1.469 177.395 175.900 0.043 0.000 1.164 63 Y CA -0.545 57.589 58.100 0.058 0.000 1.234 63 Y CB 0.804 39.301 38.460 0.061 0.000 1.219 63 Y HN -0.157 nan 8.280 nan 0.000 0.497 64 N N 1.950 120.755 118.700 0.177 0.000 2.039 64 N HA -0.054 4.686 4.740 -0.000 0.000 0.193 64 N C -1.487 174.079 175.510 0.094 0.000 1.044 64 N CA 0.958 54.071 53.050 0.105 0.000 0.847 64 N CB -0.802 37.731 38.487 0.077 0.000 1.030 64 N HN 0.615 nan 8.380 nan 0.000 0.422 65 P HA 0.000 nan 4.420 nan 0.000 0.000 65 P CA 0.000 63.132 63.100 0.054 0.000 0.000 65 P CB 0.000 31.720 31.700 0.034 0.000 0.000