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 1v74_1_B DATA FIRST_RESID 1 DATA SEQUENCE MNKMAMIDLA KLFLASKITA IEFSERICVE RRRLYGVKDL SPNILNCGEE DATA SEQUENCE LFMAAERFEP DADRANYEID DNGLKVEVRS ILEKFKL 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 0.000 176.299 176.300 -0.001 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.004 0.000 1.302 2 N N 4.062 122.763 118.700 0.001 0.000 2.411 2 N HA 0.032 4.772 4.740 -0.001 0.000 0.282 2 N C 0.267 175.777 175.510 0.000 0.000 1.322 2 N CA 0.738 53.790 53.050 0.003 0.000 0.943 2 N CB 0.604 39.096 38.487 0.007 0.000 1.266 2 N HN 0.676 nan 8.380 nan 0.000 0.486 3 K N 2.754 123.152 120.400 -0.003 0.000 2.439 3 K HA 0.034 4.354 4.320 -0.001 0.000 0.197 3 K C 0.760 177.356 176.600 -0.007 0.000 1.041 3 K CA 0.683 56.965 56.287 -0.009 0.000 0.970 3 K CB 0.187 32.679 32.500 -0.012 0.000 0.773 3 K HN 0.589 nan 8.250 nan 0.000 0.479 4 M N -0.325 119.276 119.600 0.002 0.000 2.431 4 M HA 0.162 4.642 4.480 -0.001 0.000 0.237 4 M C 1.736 178.047 176.300 0.019 0.000 1.130 4 M CA 0.114 55.419 55.300 0.009 0.000 1.002 4 M CB -0.098 32.511 32.600 0.014 0.000 1.524 4 M HN 0.061 nan 8.290 nan 0.000 0.482 5 A N 1.232 124.061 122.820 0.016 0.000 1.896 5 A HA -0.235 4.085 4.320 -0.001 0.000 0.220 5 A C 2.185 179.793 177.584 0.040 0.000 1.206 5 A CA 2.006 54.057 52.037 0.024 0.000 0.647 5 A CB -0.534 18.474 19.000 0.012 0.000 0.828 5 A HN 0.489 nan 8.150 nan 0.000 0.455 6 M N -0.806 118.813 119.600 0.031 0.000 2.229 6 M HA -0.088 4.391 4.480 -0.001 0.000 0.264 6 M C 1.873 178.236 176.300 0.105 0.000 1.063 6 M CA 1.061 56.394 55.300 0.054 0.000 1.114 6 M CB -0.348 32.267 32.600 0.024 0.000 1.387 6 M HN 0.356 nan 8.290 nan 0.000 0.420 7 I N 0.158 120.769 120.570 0.070 0.000 2.353 7 I HA -0.226 3.944 4.170 -0.001 0.000 0.248 7 I C 1.680 177.853 176.117 0.093 0.000 1.119 7 I CA 1.390 62.736 61.300 0.078 0.000 1.417 7 I CB -1.342 36.684 38.000 0.042 0.000 1.078 7 I HN 0.259 nan 8.210 nan 0.000 0.421 8 D N 1.074 121.521 120.400 0.078 0.000 2.144 8 D HA -0.124 4.516 4.640 -0.001 0.000 0.199 8 D C 2.459 178.828 176.300 0.115 0.000 0.984 8 D CA 0.853 54.898 54.000 0.076 0.000 0.834 8 D CB -0.166 40.669 40.800 0.057 0.000 0.955 8 D HN 0.262 nan 8.370 nan 0.000 0.465 9 L N 0.688 122.005 121.223 0.158 0.000 2.017 9 L HA -0.186 4.154 4.340 -0.001 0.000 0.208 9 L C 2.481 179.560 176.870 0.349 0.000 1.073 9 L CA 1.208 56.201 54.840 0.254 0.000 0.745 9 L CB -0.351 41.862 42.059 0.257 0.000 0.894 9 L HN -0.005 nan 8.230 nan 0.000 0.432 10 A N -0.108 122.918 122.820 0.344 0.000 1.940 10 A HA -0.244 4.076 4.320 -0.001 0.000 0.219 10 A C 2.260 179.874 177.584 0.051 0.000 1.176 10 A CA 1.789 53.918 52.037 0.153 0.000 0.631 10 A CB -0.347 18.752 19.000 0.164 0.000 0.814 10 A HN 0.360 nan 8.150 nan 0.000 0.446 11 K N -0.487 119.954 120.400 0.069 0.000 2.097 11 K HA 0.053 4.372 4.320 -0.001 0.000 0.205 11 K C 1.816 178.426 176.600 0.016 0.000 1.050 11 K CA 1.060 57.361 56.287 0.022 0.000 0.938 11 K CB -0.310 32.207 32.500 0.029 0.000 0.718 11 K HN 0.457 nan 8.250 nan 0.000 0.442 12 L N 0.064 121.328 121.223 0.069 0.000 2.083 12 L HA -0.172 4.168 4.340 -0.001 0.000 0.209 12 L C 2.376 179.289 176.870 0.072 0.000 1.083 12 L CA 0.941 55.824 54.840 0.071 0.000 0.752 12 L CB -0.362 41.764 42.059 0.112 0.000 0.899 12 L HN 0.131 nan 8.230 nan 0.000 0.433 13 F N 0.794 120.681 119.950 -0.106 0.000 2.113 13 F HA -0.173 4.354 4.527 -0.000 0.000 0.297 13 F C 2.164 177.838 175.800 -0.211 0.000 1.103 13 F CA 1.400 59.268 58.000 -0.219 0.000 1.248 13 F CB -0.326 38.325 39.000 -0.583 0.000 0.999 13 F HN -0.129 nan 8.300 nan 0.000 0.475 14 L N -0.020 120.949 121.223 -0.424 0.000 2.191 14 L HA -0.132 4.208 4.340 -0.001 0.000 0.212 14 L C 2.414 179.093 176.870 -0.319 0.000 1.103 14 L CA 1.077 55.635 54.840 -0.471 0.000 0.769 14 L CB -1.065 40.842 42.059 -0.252 0.000 0.908 14 L HN 0.260 nan 8.230 nan 0.000 0.438 15 A N -1.506 121.196 122.820 -0.197 0.000 2.251 15 A HA 0.071 4.391 4.320 -0.001 0.000 0.209 15 A C 1.404 178.914 177.584 -0.123 0.000 1.187 15 A CA 0.529 52.489 52.037 -0.128 0.000 0.823 15 A CB -0.051 18.909 19.000 -0.067 0.000 0.846 15 A HN 0.338 nan 8.150 nan 0.000 0.486 16 S N -1.254 114.339 115.700 -0.178 0.000 3.561 16 S HA -0.200 4.270 4.470 -0.001 0.000 0.318 16 S C 1.013 175.595 174.600 -0.029 0.000 1.181 16 S CA 1.475 59.602 58.200 -0.122 0.000 0.916 16 S CB -1.455 61.674 63.200 -0.118 0.000 0.966 16 S HN 0.822 nan 8.310 nan 0.000 0.550 17 K N 0.191 120.589 120.400 -0.004 0.000 2.296 17 K HA 0.170 4.490 4.320 -0.001 0.000 0.200 17 K C 1.002 177.638 176.600 0.059 0.000 1.048 17 K CA 1.266 57.568 56.287 0.024 0.000 0.966 17 K CB 0.013 32.528 32.500 0.025 0.000 0.754 17 K HN 0.805 nan 8.250 nan 0.000 0.466 18 I N -2.151 118.481 120.570 0.104 0.000 2.828 18 I HA 0.309 4.478 4.170 -0.001 0.000 0.302 18 I C -0.003 176.238 176.117 0.206 0.000 1.101 18 I CA -1.179 60.205 61.300 0.141 0.000 1.031 18 I CB 2.038 40.138 38.000 0.165 0.000 1.231 18 I HN -0.168 nan 8.210 nan 0.000 0.427 19 T N 1.224 115.878 114.554 0.166 0.000 2.788 19 T HA 0.517 4.867 4.350 -0.001 0.000 0.280 19 T C 1.210 175.997 174.700 0.145 0.000 0.984 19 T CA 0.008 62.214 62.100 0.176 0.000 0.972 19 T CB 1.509 70.447 68.868 0.116 0.000 1.039 19 T HN 0.875 nan 8.240 nan 0.000 0.530 20 A N 0.538 123.391 122.820 0.055 0.000 1.902 20 A HA 0.041 4.361 4.320 -0.001 0.000 0.217 20 A C 2.353 179.742 177.584 -0.325 0.000 1.181 20 A CA 1.299 53.052 52.037 -0.474 0.000 0.623 20 A CB -1.072 17.392 19.000 -0.894 0.000 0.818 20 A HN 0.864 nan 8.150 nan 0.000 0.443 21 I N -0.576 120.012 120.570 0.030 0.000 2.179 21 I HA -0.274 3.895 4.170 -0.001 0.000 0.242 21 I C 2.545 178.705 176.117 0.071 0.000 1.088 21 I CA 1.729 63.146 61.300 0.195 0.000 1.357 21 I CB -0.478 37.646 38.000 0.206 0.000 1.051 21 I HN 0.436 nan 8.210 nan 0.000 0.409 22 E N 0.365 120.599 120.200 0.058 0.000 2.085 22 E HA -0.266 4.084 4.350 -0.001 0.000 0.194 22 E C 2.059 178.669 176.600 0.017 0.000 0.994 22 E CA 1.524 57.952 56.400 0.046 0.000 0.801 22 E CB -0.214 29.531 29.700 0.074 0.000 0.743 22 E HN 0.404 nan 8.360 nan 0.000 0.453 23 F N 1.811 121.660 119.950 -0.170 0.000 2.102 23 F HA -0.245 4.282 4.527 0.000 0.000 0.298 23 F C 2.542 178.218 175.800 -0.208 0.000 1.105 23 F CA 1.856 59.704 58.000 -0.254 0.000 1.239 23 F CB -0.579 38.038 39.000 -0.638 0.000 0.991 23 F HN -0.027 nan 8.300 nan 0.000 0.474 24 S N -0.533 114.986 115.700 -0.302 0.000 2.419 24 S HA -0.203 4.267 4.470 -0.001 0.000 0.233 24 S C 1.729 176.203 174.600 -0.209 0.000 1.016 24 S CA 1.448 59.481 58.200 -0.278 0.000 0.974 24 S CB -0.734 62.486 63.200 0.032 0.000 0.786 24 S HN 0.686 nan 8.310 nan 0.000 0.492 25 E N 1.154 121.276 120.200 -0.131 0.000 2.075 25 E HA 0.077 4.427 4.350 -0.001 0.000 0.190 25 E C 2.474 179.015 176.600 -0.099 0.000 0.969 25 E CA 0.419 56.771 56.400 -0.079 0.000 0.815 25 E CB -0.116 29.567 29.700 -0.029 0.000 0.776 25 E HN 0.486 nan 8.360 nan 0.000 0.457 26 R N 0.543 120.970 120.500 -0.121 0.000 2.152 26 R HA -0.096 4.243 4.340 -0.001 0.000 0.232 26 R C 2.314 178.526 176.300 -0.147 0.000 1.117 26 R CA 0.669 56.709 56.100 -0.101 0.000 0.981 26 R CB -0.275 29.990 30.300 -0.059 0.000 0.870 26 R HN 0.121 nan 8.270 nan 0.000 0.451 27 I N 0.403 120.793 120.570 -0.300 0.000 2.361 27 I HA -0.279 3.891 4.170 -0.001 0.000 0.251 27 I C 1.739 177.822 176.117 -0.056 0.000 1.133 27 I CA 1.262 62.391 61.300 -0.285 0.000 1.413 27 I CB -0.070 37.574 38.000 -0.593 0.000 1.073 27 I HN 0.171 nan 8.210 nan 0.000 0.424 28 C N -1.117 118.178 119.300 -0.008 0.000 2.457 28 C HA -0.055 4.404 4.460 -0.001 0.000 0.278 28 C C 2.784 177.779 174.990 0.008 0.000 1.309 28 C CA 0.698 59.775 59.018 0.097 0.000 1.735 28 C CB -0.858 26.947 27.740 0.107 0.000 1.992 28 C HN 0.390 nan 8.230 nan 0.000 0.493 29 V N 1.153 121.056 119.914 -0.020 0.000 2.307 29 V HA -0.167 3.953 4.120 -0.001 0.000 0.245 29 V C 2.555 178.632 176.094 -0.028 0.000 1.045 29 V CA 1.867 64.153 62.300 -0.024 0.000 1.024 29 V CB -0.641 31.168 31.823 -0.023 0.000 0.651 29 V HN 0.475 nan 8.190 nan 0.000 0.449 30 E N 0.057 120.238 120.200 -0.031 0.000 2.077 30 E HA -0.199 4.150 4.350 -0.001 0.000 0.193 30 E C 2.287 178.868 176.600 -0.032 0.000 0.989 30 E CA 0.981 57.366 56.400 -0.026 0.000 0.800 30 E CB -0.436 29.250 29.700 -0.023 0.000 0.746 30 E HN 0.468 nan 8.360 nan 0.000 0.452 31 R N 1.045 121.515 120.500 -0.050 0.000 2.073 31 R HA -0.106 4.234 4.340 -0.001 0.000 0.234 31 R C 2.370 178.632 176.300 -0.063 0.000 1.134 31 R CA 1.461 57.507 56.100 -0.089 0.000 0.952 31 R CB -0.142 30.030 30.300 -0.214 0.000 0.850 31 R HN 0.025 nan 8.270 nan 0.000 0.433 32 R N 0.306 120.761 120.500 -0.075 0.000 2.096 32 R HA -0.132 4.207 4.340 -0.001 0.000 0.235 32 R C 2.448 178.746 176.300 -0.004 0.000 1.127 32 R CA 1.595 57.654 56.100 -0.068 0.000 0.968 32 R CB -0.178 30.072 30.300 -0.083 0.000 0.861 32 R HN 0.159 nan 8.270 nan 0.000 0.440 33 R N 0.157 120.653 120.500 -0.007 0.000 2.092 33 R HA -0.050 4.290 4.340 -0.001 0.000 0.231 33 R C 1.695 178.006 176.300 0.018 0.000 1.119 33 R CA 1.177 57.280 56.100 0.005 0.000 0.970 33 R CB -0.004 30.293 30.300 -0.004 0.000 0.864 33 R HN 0.268 nan 8.270 nan 0.000 0.440 34 L N -0.151 121.081 121.223 0.015 0.000 2.592 34 L HA 0.090 4.430 4.340 -0.001 0.000 0.227 34 L C 0.226 177.106 176.870 0.017 0.000 1.127 34 L CA -0.485 54.357 54.840 0.004 0.000 0.884 34 L CB -0.018 42.030 42.059 -0.020 0.000 1.065 34 L HN 0.136 nan 8.230 nan 0.000 0.457 35 Y N 1.487 121.737 120.300 -0.083 0.000 2.650 35 Y HA 0.223 4.772 4.550 -0.001 0.000 0.331 35 Y C 1.400 177.262 175.900 -0.063 0.000 1.165 35 Y CA 0.751 58.799 58.100 -0.088 0.000 1.473 35 Y CB 0.460 38.860 38.460 -0.100 0.000 1.224 35 Y HN 0.241 nan 8.280 nan 0.000 0.533 36 G N 3.574 112.088 108.800 -0.477 0.000 2.162 36 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.260 36 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.260 36 G C -0.247 174.568 174.900 -0.143 0.000 0.976 36 G CA 0.177 45.080 45.100 -0.327 0.000 0.655 36 G HN 0.713 nan 8.290 nan 0.000 0.533 37 V N 2.219 122.071 119.914 -0.105 0.000 2.381 37 V HA 0.194 4.313 4.120 -0.001 0.000 0.257 37 V C 1.211 177.265 176.094 -0.067 0.000 1.057 37 V CA 0.175 62.438 62.300 -0.061 0.000 1.013 37 V CB 0.365 32.164 31.823 -0.040 0.000 1.069 37 V HN 0.403 nan 8.190 nan 0.000 0.484 38 K N 3.273 123.638 120.400 -0.059 0.000 2.286 38 K HA 0.127 4.446 4.320 -0.001 0.000 0.256 38 K C 0.687 177.264 176.600 -0.039 0.000 0.999 38 K CA 0.210 56.465 56.287 -0.052 0.000 0.908 38 K CB 0.098 32.572 32.500 -0.042 0.000 0.981 38 K HN 0.748 nan 8.250 nan 0.000 0.500 39 D N 0.217 120.597 120.400 -0.034 0.000 2.739 39 D HA -0.156 4.484 4.640 -0.001 0.000 0.240 39 D C -1.778 174.506 176.300 -0.026 0.000 1.114 39 D CA 0.359 54.345 54.000 -0.025 0.000 0.695 39 D CB -0.821 39.968 40.800 -0.019 0.000 1.078 39 D HN 0.227 nan 8.370 nan 0.000 0.434 40 L N 0.519 121.722 121.223 -0.033 0.000 2.406 40 L HA 0.601 4.941 4.340 -0.001 0.000 0.272 40 L C -0.203 176.648 176.870 -0.031 0.000 0.980 40 L CA -0.574 54.245 54.840 -0.035 0.000 0.831 40 L CB 1.748 43.778 42.059 -0.049 0.000 1.253 40 L HN 0.090 nan 8.230 nan 0.000 0.406 41 S N 5.636 121.323 115.700 -0.022 0.000 2.563 41 S HA 0.161 4.630 4.470 -0.001 0.000 0.294 41 S C -1.638 172.951 174.600 -0.018 0.000 1.279 41 S CA -0.346 57.847 58.200 -0.012 0.000 1.069 41 S CB 0.655 63.854 63.200 -0.002 0.000 0.828 41 S HN 0.670 nan 8.310 nan 0.000 0.497 42 P HA -0.053 nan 4.420 nan 0.000 0.218 42 P C 1.239 178.548 177.300 0.014 0.000 1.149 42 P CA 0.841 63.942 63.100 0.002 0.000 0.817 42 P CB 0.065 31.778 31.700 0.022 0.000 0.785 43 N N -0.426 118.302 118.700 0.047 0.000 2.120 43 N HA -0.124 4.616 4.740 -0.001 0.000 0.188 43 N C 1.543 177.001 175.510 -0.086 0.000 1.024 43 N CA 1.242 54.354 53.050 0.103 0.000 0.852 43 N CB -0.662 37.910 38.487 0.142 0.000 1.003 43 N HN 0.030 nan 8.380 nan 0.000 0.424 44 I N -0.410 120.114 120.570 -0.078 0.000 2.286 44 I HA -0.165 4.005 4.170 -0.001 0.000 0.245 44 I C 2.023 178.037 176.117 -0.172 0.000 1.104 44 I CA 0.346 61.572 61.300 -0.124 0.000 1.397 44 I CB -0.241 37.724 38.000 -0.059 0.000 1.072 44 I HN 0.218 nan 8.210 nan 0.000 0.417 45 L N 1.355 122.501 121.223 -0.128 0.000 1.970 45 L HA -0.220 4.120 4.340 -0.001 0.000 0.212 45 L C 2.155 178.926 176.870 -0.165 0.000 1.071 45 L CA 2.027 56.794 54.840 -0.122 0.000 0.751 45 L CB -0.964 41.042 42.059 -0.088 0.000 0.889 45 L HN 0.211 nan 8.230 nan 0.000 0.432 46 N N -0.915 117.673 118.700 -0.187 0.000 2.244 46 N HA -0.207 4.533 4.740 -0.001 0.000 0.183 46 N C 2.025 177.220 175.510 -0.526 0.000 1.016 46 N CA 1.440 54.373 53.050 -0.195 0.000 0.866 46 N CB -0.834 37.670 38.487 0.029 0.000 0.980 46 N HN 0.568 nan 8.380 nan 0.000 0.430 47 C N 0.884 119.560 119.300 -1.040 0.000 2.429 47 C HA -0.004 4.455 4.460 -0.001 0.000 0.277 47 C C 2.799 177.567 174.990 -0.370 0.000 1.262 47 C CA 1.283 59.584 59.018 -1.196 0.000 1.733 47 C CB -1.281 25.895 27.740 -0.939 0.000 2.010 47 C HN 0.496 nan 8.230 nan 0.000 0.483 48 G N -0.131 108.530 108.800 -0.232 0.000 2.418 48 G HA2 -0.170 3.789 3.960 -0.001 0.000 0.217 48 G HA3 -0.170 3.789 3.960 -0.001 0.000 0.217 48 G C 1.610 176.517 174.900 0.011 0.000 1.158 48 G CA 0.849 45.908 45.100 -0.069 0.000 0.771 48 G HN 0.617 nan 8.290 nan 0.000 0.545 49 E N 0.772 120.961 120.200 -0.019 0.000 2.077 49 E HA -0.108 4.241 4.350 -0.001 0.000 0.193 49 E C 2.390 179.095 176.600 0.175 0.000 0.989 49 E CA 0.918 57.364 56.400 0.076 0.000 0.800 49 E CB -0.235 29.488 29.700 0.039 0.000 0.746 49 E HN 0.610 nan 8.360 nan 0.000 0.452 50 E N 0.347 120.618 120.200 0.119 0.000 2.152 50 E HA -0.078 4.271 4.350 -0.001 0.000 0.192 50 E C 2.320 179.029 176.600 0.182 0.000 0.983 50 E CA 0.365 56.869 56.400 0.175 0.000 0.818 50 E CB -0.018 29.828 29.700 0.244 0.000 0.758 50 E HN 0.199 nan 8.360 nan 0.000 0.467 51 L N 0.116 121.443 121.223 0.173 0.000 2.056 51 L HA -0.155 4.185 4.340 -0.001 0.000 0.207 51 L C 2.415 179.409 176.870 0.206 0.000 1.078 51 L CA 0.854 55.829 54.840 0.225 0.000 0.749 51 L CB -0.397 41.812 42.059 0.250 0.000 0.901 51 L HN 0.144 nan 8.230 nan 0.000 0.433 52 F N 0.421 120.386 119.950 0.025 0.000 2.095 52 F HA -0.279 4.247 4.527 -0.001 0.000 0.298 52 F C 2.495 178.308 175.800 0.023 0.000 1.104 52 F CA 1.611 59.601 58.000 -0.017 0.000 1.232 52 F CB -0.070 38.918 39.000 -0.020 0.000 0.987 52 F HN -0.026 nan 8.300 nan 0.000 0.475 53 M N 0.251 119.896 119.600 0.075 0.000 2.254 53 M HA -0.023 4.457 4.480 -0.001 0.000 0.265 53 M C 2.496 178.793 176.300 -0.006 0.000 1.066 53 M CA 1.362 56.650 55.300 -0.021 0.000 1.123 53 M CB -1.999 30.665 32.600 0.108 0.000 1.388 53 M HN 0.324 nan 8.290 nan 0.000 0.425 54 A N 0.314 123.175 122.820 0.069 0.000 1.902 54 A HA 0.013 4.333 4.320 -0.001 0.000 0.217 54 A C 2.430 180.070 177.584 0.092 0.000 1.181 54 A CA 2.028 54.128 52.037 0.105 0.000 0.623 54 A CB -0.882 18.210 19.000 0.154 0.000 0.818 54 A HN 0.453 nan 8.150 nan 0.000 0.443 55 A N -0.374 122.476 122.820 0.051 0.000 1.933 55 A HA -0.141 4.178 4.320 -0.001 0.000 0.218 55 A C 1.926 179.500 177.584 -0.017 0.000 1.175 55 A CA 2.097 54.148 52.037 0.023 0.000 0.628 55 A CB -0.458 18.458 19.000 -0.141 0.000 0.814 55 A HN 0.520 nan 8.150 nan 0.000 0.444 56 E N 0.378 120.478 120.200 -0.166 0.000 2.204 56 E HA -0.141 4.208 4.350 -0.001 0.000 0.195 56 E C 1.953 178.542 176.600 -0.018 0.000 0.990 56 E CA 1.250 57.549 56.400 -0.167 0.000 0.821 56 E CB -0.234 29.302 29.700 -0.273 0.000 0.750 56 E HN 0.608 nan 8.360 nan 0.000 0.477 57 R N -0.818 119.713 120.500 0.052 0.000 2.299 57 R HA 0.057 4.396 4.340 -0.001 0.000 0.197 57 R C 0.063 176.425 176.300 0.105 0.000 0.971 57 R CA -0.173 55.991 56.100 0.106 0.000 1.030 57 R CB -0.161 30.225 30.300 0.143 0.000 0.932 57 R HN 0.112 nan 8.270 nan 0.000 0.477 58 F N 2.101 122.039 119.950 -0.020 0.000 2.412 58 F HA 0.195 4.721 4.527 -0.001 0.000 0.348 58 F C -0.277 175.500 175.800 -0.039 0.000 1.102 58 F CA -0.963 57.026 58.000 -0.019 0.000 1.196 58 F CB 0.901 39.894 39.000 -0.012 0.000 1.144 58 F HN -0.197 nan 8.300 nan 0.000 0.541 59 E N 8.496 128.159 120.200 -0.895 0.000 2.317 59 E HA 0.355 4.704 4.350 -0.001 0.000 0.270 59 E C -2.491 173.638 176.600 -0.784 0.000 0.899 59 E CA -2.243 53.651 56.400 -0.844 0.000 0.814 59 E CB 1.674 31.134 29.700 -0.400 0.000 1.296 59 E HN 0.294 nan 8.360 nan 0.000 0.404 60 P HA -0.043 nan 4.420 nan 0.000 0.221 60 P C -0.435 176.786 177.300 -0.131 0.000 1.150 60 P CA 0.487 63.422 63.100 -0.274 0.000 0.800 60 P CB 0.268 31.903 31.700 -0.109 0.000 0.787 61 D N 0.186 120.487 120.400 -0.164 0.000 2.424 61 D HA 0.148 4.788 4.640 -0.001 0.000 0.244 61 D C 1.460 177.710 176.300 -0.083 0.000 1.134 61 D CA 0.199 54.139 54.000 -0.101 0.000 0.881 61 D CB 0.930 41.667 40.800 -0.104 0.000 1.191 61 D HN -0.007 nan 8.370 nan 0.000 0.445 62 A N 2.693 125.483 122.820 -0.050 0.000 2.070 62 A HA -0.178 4.142 4.320 -0.001 0.000 0.220 62 A C 1.233 178.788 177.584 -0.049 0.000 1.159 62 A CA 1.150 53.164 52.037 -0.037 0.000 0.656 62 A CB -0.155 18.832 19.000 -0.021 0.000 0.800 62 A HN 0.578 nan 8.150 nan 0.000 0.453 63 D N 0.236 120.601 120.400 -0.059 0.000 2.370 63 D HA 0.003 4.643 4.640 -0.001 0.000 0.230 63 D C 0.654 176.900 176.300 -0.090 0.000 1.143 63 D CA -0.473 53.490 54.000 -0.062 0.000 0.834 63 D CB -0.768 40.001 40.800 -0.052 0.000 0.944 63 D HN 0.643 nan 8.370 nan 0.000 0.504 64 R N -0.121 120.311 120.500 -0.114 0.000 2.873 64 R HA 0.326 4.666 4.340 -0.001 0.000 0.267 64 R C 0.227 176.414 176.300 -0.187 0.000 1.009 64 R CA -0.379 55.621 56.100 -0.167 0.000 1.152 64 R CB 0.258 30.448 30.300 -0.183 0.000 1.047 64 R HN -0.040 nan 8.270 nan 0.000 0.470 65 A N 1.592 124.234 122.820 -0.296 0.000 2.406 65 A HA -0.015 4.305 4.320 -0.001 0.000 0.243 65 A C 1.091 178.494 177.584 -0.302 0.000 1.082 65 A CA -0.154 51.676 52.037 -0.345 0.000 0.786 65 A CB 0.127 18.724 19.000 -0.672 0.000 1.029 65 A HN 1.025 nan 8.150 nan 0.000 0.495 66 N N 0.368 118.980 118.700 -0.147 0.000 2.289 66 N HA -0.246 4.494 4.740 -0.001 0.000 0.184 66 N C 1.041 176.547 175.510 -0.007 0.000 1.016 66 N CA 2.370 55.392 53.050 -0.046 0.000 0.872 66 N CB -0.672 37.830 38.487 0.025 0.000 0.973 66 N HN 0.885 nan 8.380 nan 0.000 0.433 67 Y N -0.696 119.606 120.300 0.003 0.000 2.511 67 Y HA 0.448 4.997 4.550 -0.001 0.000 0.279 67 Y C 0.245 176.152 175.900 0.012 0.000 1.157 67 Y CA -0.975 57.131 58.100 0.009 0.000 1.300 67 Y CB -0.494 37.970 38.460 0.006 0.000 1.052 67 Y HN -0.085 nan 8.280 nan 0.000 0.529 68 E N 1.938 121.942 120.200 -0.327 0.000 2.314 68 E HA 0.483 4.833 4.350 -0.001 0.000 0.262 68 E C -0.292 176.280 176.600 -0.048 0.000 1.093 68 E CA -0.777 55.503 56.400 -0.201 0.000 0.908 68 E CB 1.816 31.306 29.700 -0.349 0.000 1.091 68 E HN 0.434 nan 8.360 nan 0.000 0.425 69 I N -1.812 118.778 120.570 0.033 0.000 2.892 69 I HA 0.455 4.624 4.170 -0.001 0.000 0.306 69 I C -0.505 175.729 176.117 0.195 0.000 1.078 69 I CA -1.166 60.197 61.300 0.105 0.000 1.032 69 I CB 1.858 39.946 38.000 0.146 0.000 1.229 69 I HN 0.391 nan 8.210 nan 0.000 0.435 70 D N 1.854 122.376 120.400 0.203 0.000 2.506 70 D HA 0.114 4.753 4.640 -0.001 0.000 0.272 70 D C 0.411 176.939 176.300 0.381 0.000 1.214 70 D CA -0.243 53.935 54.000 0.297 0.000 1.067 70 D CB 0.413 41.310 40.800 0.163 0.000 1.117 70 D HN 0.725 nan 8.370 nan 0.000 0.578 71 D N -0.582 120.028 120.400 0.351 0.000 2.178 71 D HA -0.202 4.437 4.640 -0.001 0.000 0.201 71 D C 1.061 177.427 176.300 0.109 0.000 0.980 71 D CA 0.919 54.991 54.000 0.121 0.000 0.842 71 D CB -0.469 40.389 40.800 0.097 0.000 0.948 71 D HN 0.243 nan 8.370 nan 0.000 0.472 72 N N 0.916 119.668 118.700 0.087 0.000 2.120 72 N HA -0.067 4.672 4.740 -0.001 0.000 0.188 72 N C 2.101 177.638 175.510 0.046 0.000 1.024 72 N CA 1.639 54.709 53.050 0.034 0.000 0.852 72 N CB -0.824 37.679 38.487 0.027 0.000 1.003 72 N HN 0.467 nan 8.380 nan 0.000 0.424 73 G N 1.312 110.162 108.800 0.083 0.000 2.422 73 G HA2 -0.181 3.779 3.960 -0.001 0.000 0.218 73 G HA3 -0.181 3.779 3.960 -0.001 0.000 0.218 73 G C 1.593 176.555 174.900 0.103 0.000 1.146 73 G CA 0.370 45.522 45.100 0.086 0.000 0.769 73 G HN 0.228 nan 8.290 nan 0.000 0.547 74 L N 0.413 121.716 121.223 0.134 0.000 2.093 74 L HA 0.142 4.482 4.340 -0.001 0.000 0.208 74 L C 2.649 179.643 176.870 0.207 0.000 1.085 74 L CA 1.853 56.782 54.840 0.148 0.000 0.755 74 L CB -0.460 41.621 42.059 0.036 0.000 0.904 74 L HN 0.111 nan 8.230 nan 0.000 0.435 75 K N -1.197 119.290 120.400 0.145 0.000 2.026 75 K HA -0.140 4.180 4.320 -0.001 0.000 0.208 75 K C 1.931 178.506 176.600 -0.041 0.000 1.048 75 K CA 1.702 57.943 56.287 -0.077 0.000 0.929 75 K CB -0.240 32.087 32.500 -0.288 0.000 0.713 75 K HN 0.252 nan 8.250 nan 0.000 0.439 76 V N 1.564 121.474 119.914 -0.006 0.000 2.287 76 V HA -0.254 3.866 4.120 -0.001 0.000 0.248 76 V C 2.117 178.229 176.094 0.031 0.000 1.053 76 V CA 1.775 64.077 62.300 0.003 0.000 1.027 76 V CB -0.390 31.441 31.823 0.015 0.000 0.646 76 V HN 0.354 nan 8.190 nan 0.000 0.447 77 E N -0.169 120.068 120.200 0.062 0.000 2.051 77 E HA -0.172 4.177 4.350 -0.001 0.000 0.192 77 E C 2.307 178.962 176.600 0.091 0.000 0.991 77 E CA 1.525 57.974 56.400 0.082 0.000 0.799 77 E CB -0.174 29.588 29.700 0.103 0.000 0.748 77 E HN 0.454 nan 8.360 nan 0.000 0.449 78 V N 1.271 121.241 119.914 0.094 0.000 2.332 78 V HA -0.284 3.836 4.120 -0.001 0.000 0.248 78 V C 2.501 178.632 176.094 0.062 0.000 1.055 78 V CA 2.028 64.381 62.300 0.088 0.000 1.038 78 V CB -0.519 31.340 31.823 0.059 0.000 0.651 78 V HN 0.227 nan 8.190 nan 0.000 0.450 79 R N -0.175 120.338 120.500 0.021 0.000 2.073 79 R HA -0.175 4.165 4.340 -0.001 0.000 0.234 79 R C 2.624 178.947 176.300 0.038 0.000 1.134 79 R CA 1.854 57.959 56.100 0.009 0.000 0.952 79 R CB -0.478 29.807 30.300 -0.025 0.000 0.850 79 R HN 0.470 nan 8.270 nan 0.000 0.433 80 S N 0.192 115.918 115.700 0.044 0.000 2.382 80 S HA -0.098 4.372 4.470 -0.001 0.000 0.228 80 S C 1.929 176.578 174.600 0.082 0.000 1.027 80 S CA 1.266 59.496 58.200 0.049 0.000 0.991 80 S CB -0.187 63.041 63.200 0.046 0.000 0.823 80 S HN 0.378 nan 8.310 nan 0.000 0.469 81 I N 1.081 121.727 120.570 0.127 0.000 2.202 81 I HA -0.158 4.012 4.170 -0.001 0.000 0.242 81 I C 2.203 178.491 176.117 0.285 0.000 1.091 81 I CA 1.051 62.485 61.300 0.224 0.000 1.368 81 I CB -0.379 37.764 38.000 0.238 0.000 1.058 81 I HN 0.309 nan 8.210 nan 0.000 0.410 82 L N 0.367 121.703 121.223 0.188 0.000 2.046 82 L HA -0.204 4.135 4.340 -0.001 0.000 0.208 82 L C 2.518 179.479 176.870 0.151 0.000 1.077 82 L CA 1.508 56.452 54.840 0.173 0.000 0.747 82 L CB -0.649 41.470 42.059 0.100 0.000 0.896 82 L HN 0.289 nan 8.230 nan 0.000 0.432 83 E N 0.228 120.484 120.200 0.094 0.000 2.072 83 E HA -0.263 4.086 4.350 -0.001 0.000 0.191 83 E C 2.116 178.734 176.600 0.030 0.000 0.985 83 E CA 1.010 57.441 56.400 0.053 0.000 0.801 83 E CB -0.071 29.644 29.700 0.026 0.000 0.750 83 E HN 0.360 nan 8.360 nan 0.000 0.452 84 K N 0.623 121.029 120.400 0.010 0.000 2.074 84 K HA -0.162 4.157 4.320 -0.001 0.000 0.209 84 K C 1.340 177.793 176.600 -0.245 0.000 1.048 84 K CA 1.368 57.571 56.287 -0.141 0.000 0.926 84 K CB -0.109 32.264 32.500 -0.212 0.000 0.713 84 K HN 0.040 nan 8.250 nan 0.000 0.444 85 F N 1.082 121.047 119.950 0.026 0.000 2.732 85 F HA 0.217 4.744 4.527 -0.001 0.000 0.303 85 F C -0.012 175.800 175.800 0.020 0.000 1.110 85 F CA 0.143 58.158 58.000 0.024 0.000 1.355 85 F CB 0.201 39.219 39.000 0.031 0.000 1.081 85 F HN -0.049 nan 8.300 nan 0.000 0.565 86 K N 0.912 121.389 120.400 0.128 0.000 3.148 86 K HA -0.202 4.118 4.320 -0.001 0.000 0.267 86 K C -0.461 176.199 176.600 0.099 0.000 0.996 86 K CA 0.189 56.527 56.287 0.085 0.000 0.737 86 K CB -1.725 30.808 32.500 0.055 0.000 1.308 86 K HN 0.344 nan 8.250 nan 0.000 0.470 87 L N 0.000 121.294 121.223 0.118 0.000 2.949 87 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 87 L CA 0.000 54.894 54.840 0.091 0.000 0.813 87 L CB 0.000 42.119 42.059 0.100 0.000 0.961 87 L HN 0.000 nan 8.230 nan 0.000 0.502