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 1jg5_1_C DATA FIRST_RESID 1 DATA SEQUENCE PYLLISTQIR MEVGPTMVGD EHSDPELMQQ LGASKRRVLG NNFYEYYVND DATA SEQUENCE PPRIVLDKLE CRGFRVLSMT GVGQTLVWCL HKE 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.205 177.300 -0.158 0.000 1.155 1 P CA 0.000 63.040 63.100 -0.099 0.000 0.800 1 P CB 0.000 31.694 31.700 -0.010 0.000 0.726 2 Y N -0.158 120.272 120.300 0.215 0.000 2.587 2 Y HA 0.751 5.295 4.550 -0.009 0.000 0.337 2 Y C -0.082 175.925 175.900 0.179 0.000 1.065 2 Y CA -0.967 57.284 58.100 0.251 0.000 1.126 2 Y CB 1.797 40.375 38.460 0.196 0.000 1.279 2 Y HN 0.283 nan 8.280 nan 0.000 0.489 3 L N 1.817 123.223 121.223 0.304 0.000 2.422 3 L HA 0.626 4.961 4.340 -0.009 0.000 0.264 3 L C -1.732 175.196 176.870 0.097 0.000 0.984 3 L CA -0.651 54.226 54.840 0.061 0.000 0.819 3 L CB 2.063 43.947 42.059 -0.291 0.000 1.330 3 L HN 0.481 nan 8.230 nan 0.000 0.410 4 L N 5.633 126.896 121.223 0.066 0.000 2.376 4 L HA 0.661 4.996 4.340 -0.009 0.000 0.275 4 L C -0.570 176.360 176.870 0.100 0.000 0.987 4 L CA -0.585 54.313 54.840 0.096 0.000 0.828 4 L CB 1.741 43.847 42.059 0.079 0.000 1.249 4 L HN 0.592 nan 8.230 nan 0.000 0.409 5 I N 0.771 121.438 120.570 0.162 0.000 2.892 5 I HA 0.939 5.103 4.170 -0.009 0.000 0.306 5 I C -0.301 176.000 176.117 0.307 0.000 1.078 5 I CA -0.353 61.056 61.300 0.183 0.000 1.032 5 I CB 2.441 40.509 38.000 0.114 0.000 1.229 5 I HN 0.647 nan 8.210 nan 0.000 0.435 6 S N 2.017 117.887 115.700 0.284 0.000 2.615 6 S HA 0.794 5.259 4.470 -0.009 0.000 0.269 6 S C -0.732 174.039 174.600 0.284 0.000 1.161 6 S CA -0.601 57.784 58.200 0.308 0.000 0.817 6 S CB 1.918 65.216 63.200 0.162 0.000 1.131 6 S HN 1.035 nan 8.310 nan 0.000 0.467 7 T N 0.664 115.374 114.554 0.260 0.000 2.886 7 T HA 0.435 4.780 4.350 -0.009 0.000 0.330 7 T C -1.973 172.802 174.700 0.125 0.000 1.488 7 T CA -0.548 61.670 62.100 0.197 0.000 1.054 7 T CB 1.643 70.664 68.868 0.255 0.000 1.348 7 T HN 0.660 nan 8.240 nan 0.000 0.489 8 Q N 2.355 122.205 119.800 0.083 0.000 2.260 8 Q HA 0.500 4.835 4.340 -0.009 0.000 0.238 8 Q C 0.604 176.637 176.000 0.054 0.000 0.948 8 Q CA -0.639 55.194 55.803 0.049 0.000 0.895 8 Q CB 1.047 29.804 28.738 0.031 0.000 1.218 8 Q HN 0.826 nan 8.270 nan 0.000 0.470 9 I N -1.284 119.308 120.570 0.036 0.000 2.720 9 I HA 0.281 4.445 4.170 -0.009 0.000 0.287 9 I C 0.287 176.424 176.117 0.033 0.000 1.090 9 I CA -0.802 60.521 61.300 0.039 0.000 1.384 9 I CB 0.516 38.530 38.000 0.023 0.000 1.420 9 I HN 0.143 nan 8.210 nan 0.000 0.575 10 R N 5.114 125.636 120.500 0.036 0.000 2.641 10 R HA 0.171 4.505 4.340 -0.009 0.000 0.269 10 R C 0.979 177.321 176.300 0.070 0.000 1.074 10 R CA -0.300 55.827 56.100 0.046 0.000 1.133 10 R CB 0.983 31.305 30.300 0.037 0.000 1.029 10 R HN 0.912 nan 8.270 nan 0.000 0.488 11 M N -0.146 119.509 119.600 0.091 0.000 2.492 11 M HA 0.020 4.494 4.480 -0.009 0.000 0.262 11 M C 0.531 176.892 176.300 0.101 0.000 1.090 11 M CA 1.404 56.788 55.300 0.139 0.000 1.110 11 M CB -0.080 32.635 32.600 0.193 0.000 1.407 11 M HN 0.321 nan 8.290 nan 0.000 0.470 12 E N 1.757 121.999 120.200 0.069 0.000 2.265 12 E HA -0.030 4.315 4.350 -0.009 0.000 0.196 12 E C 0.922 177.544 176.600 0.038 0.000 0.996 12 E CA 1.078 57.507 56.400 0.047 0.000 0.832 12 E CB -0.146 29.576 29.700 0.037 0.000 0.756 12 E HN 0.673 nan 8.360 nan 0.000 0.491 13 V N -3.985 115.954 119.914 0.043 0.000 3.155 13 V HA 0.826 4.941 4.120 -0.009 0.000 0.313 13 V C 0.678 176.798 176.094 0.045 0.000 1.162 13 V CA -0.753 61.569 62.300 0.036 0.000 1.048 13 V CB 1.327 33.168 31.823 0.030 0.000 1.092 13 V HN -0.004 nan 8.190 nan 0.000 0.447 14 G N 0.339 109.165 108.800 0.043 0.000 2.525 14 G HA2 0.652 4.606 3.960 -0.009 0.000 0.287 14 G HA3 0.652 4.606 3.960 -0.009 0.000 0.287 14 G C -2.325 172.603 174.900 0.047 0.000 1.350 14 G CA -1.051 44.083 45.100 0.056 0.000 1.039 14 G HN 0.845 nan 8.290 nan 0.000 0.513 15 P HA 0.325 nan 4.420 nan 0.000 0.277 15 P C -0.875 176.489 177.300 0.106 0.000 1.271 15 P CA -0.118 63.035 63.100 0.089 0.000 0.795 15 P CB 1.258 32.982 31.700 0.040 0.000 1.101 16 T N 1.893 116.536 114.554 0.149 0.000 2.864 16 T HA 0.323 4.667 4.350 -0.009 0.000 0.299 16 T C 0.081 174.892 174.700 0.184 0.000 1.011 16 T CA -0.498 61.685 62.100 0.138 0.000 0.975 16 T CB 0.297 69.209 68.868 0.074 0.000 0.962 16 T HN 0.189 nan 8.240 nan 0.000 0.448 17 M N 3.631 123.342 119.600 0.185 0.000 2.292 17 M HA 0.181 4.656 4.480 -0.009 0.000 0.342 17 M C 1.015 177.419 176.300 0.173 0.000 1.538 17 M CA -0.470 54.955 55.300 0.209 0.000 1.163 17 M CB -0.101 32.608 32.600 0.182 0.000 1.823 17 M HN 0.377 nan 8.290 nan 0.000 0.462 18 V N 2.695 122.712 119.914 0.171 0.000 3.578 18 V HA 0.554 4.669 4.120 -0.009 0.000 0.290 18 V C 0.630 176.772 176.094 0.081 0.000 1.376 18 V CA 0.963 63.318 62.300 0.091 0.000 1.083 18 V CB 0.177 32.021 31.823 0.034 0.000 0.911 18 V HN 0.997 nan 8.190 nan 0.000 0.433 19 G N -0.115 108.793 108.800 0.179 0.000 2.356 19 G HA2 0.331 4.286 3.960 -0.009 0.000 0.294 19 G HA3 0.331 4.286 3.960 -0.009 0.000 0.294 19 G C -1.908 173.179 174.900 0.312 0.000 1.423 19 G CA -0.102 45.108 45.100 0.183 0.000 0.806 19 G HN 0.243 nan 8.290 nan 0.000 0.527 20 D N -1.337 119.226 120.400 0.272 0.000 2.449 20 D HA 0.246 4.881 4.640 -0.009 0.000 0.250 20 D C 1.036 177.533 176.300 0.328 0.000 1.050 20 D CA -0.172 53.985 54.000 0.263 0.000 1.024 20 D CB 1.748 42.642 40.800 0.157 0.000 1.218 20 D HN 0.645 nan 8.370 nan 0.000 0.566 21 E N -0.360 119.952 120.200 0.187 0.000 2.267 21 E HA -0.239 4.105 4.350 -0.009 0.000 0.197 21 E C 0.757 177.331 176.600 -0.043 0.000 0.998 21 E CA 1.156 57.593 56.400 0.062 0.000 0.830 21 E CB -0.420 29.242 29.700 -0.062 0.000 0.751 21 E HN 0.452 nan 8.360 nan 0.000 0.491 22 H N 0.598 119.767 119.070 0.165 0.000 2.529 22 H HA 0.282 4.833 4.556 -0.009 0.000 0.277 22 H C 0.224 175.592 175.328 0.066 0.000 1.004 22 H CA -0.069 56.039 56.048 0.100 0.000 1.167 22 H CB 0.422 30.228 29.762 0.073 0.000 1.445 22 H HN 0.010 nan 8.280 nan 0.000 0.554 23 S N 1.372 117.154 115.700 0.136 0.000 2.579 23 S HA -0.059 4.406 4.470 -0.009 0.000 0.275 23 S C 0.452 175.002 174.600 -0.085 0.000 1.345 23 S CA -0.409 57.780 58.200 -0.017 0.000 1.031 23 S CB 0.965 64.057 63.200 -0.180 0.000 0.892 23 S HN 0.334 nan 8.310 nan 0.000 0.529 24 D N 2.624 122.972 120.400 -0.087 0.000 2.451 24 D HA 0.051 4.686 4.640 -0.009 0.000 0.254 24 D C -0.990 175.219 176.300 -0.152 0.000 1.204 24 D CA -1.731 52.225 54.000 -0.073 0.000 0.896 24 D CB 0.834 41.613 40.800 -0.035 0.000 1.136 24 D HN 0.127 nan 8.370 nan 0.000 0.499 25 P HA -0.187 nan 4.420 nan 0.000 0.220 25 P C 1.029 178.274 177.300 -0.091 0.000 1.148 25 P CA 0.908 63.948 63.100 -0.100 0.000 0.803 25 P CB 0.489 32.176 31.700 -0.022 0.000 0.782 26 E N 0.643 120.805 120.200 -0.064 0.000 2.015 26 E HA -0.134 4.210 4.350 -0.009 0.000 0.191 26 E C 2.246 178.809 176.600 -0.062 0.000 0.991 26 E CA 0.874 57.246 56.400 -0.046 0.000 0.802 26 E CB -1.330 28.355 29.700 -0.025 0.000 0.759 26 E HN 0.063 nan 8.360 nan 0.000 0.447 27 L N -0.197 120.984 121.223 -0.070 0.000 2.013 27 L HA -0.217 4.118 4.340 -0.009 0.000 0.212 27 L C 2.283 179.075 176.870 -0.130 0.000 1.073 27 L CA 1.643 56.437 54.840 -0.076 0.000 0.753 27 L CB -0.309 41.705 42.059 -0.075 0.000 0.890 27 L HN 0.343 nan 8.230 nan 0.000 0.432 28 M N -0.924 118.543 119.600 -0.222 0.000 2.202 28 M HA -0.285 4.190 4.480 -0.009 0.000 0.262 28 M C 2.088 178.310 176.300 -0.129 0.000 1.063 28 M CA 1.653 56.787 55.300 -0.275 0.000 1.097 28 M CB -1.259 30.963 32.600 -0.629 0.000 1.382 28 M HN 0.445 nan 8.290 nan 0.000 0.413 29 Q N 0.268 120.012 119.800 -0.092 0.000 2.137 29 Q HA -0.151 4.184 4.340 -0.009 0.000 0.198 29 Q C 1.848 177.823 176.000 -0.042 0.000 0.960 29 Q CA 1.066 56.841 55.803 -0.047 0.000 0.847 29 Q CB 0.092 28.811 28.738 -0.033 0.000 0.915 29 Q HN 0.592 nan 8.270 nan 0.000 0.448 30 Q N -0.062 119.711 119.800 -0.045 0.000 2.291 30 Q HA -0.063 4.272 4.340 -0.009 0.000 0.205 30 Q C 1.508 177.486 176.000 -0.037 0.000 0.970 30 Q CA 0.783 56.566 55.803 -0.033 0.000 0.876 30 Q CB 0.182 28.905 28.738 -0.024 0.000 0.935 30 Q HN 0.406 nan 8.270 nan 0.000 0.455 31 L N -0.643 120.550 121.223 -0.051 0.000 2.607 31 L HA 0.237 4.572 4.340 -0.009 0.000 0.228 31 L C 0.834 177.676 176.870 -0.046 0.000 1.123 31 L CA 0.025 54.834 54.840 -0.051 0.000 0.890 31 L CB 0.033 42.051 42.059 -0.068 0.000 1.103 31 L HN 0.276 nan 8.230 nan 0.000 0.468 32 G N 1.269 110.042 108.800 -0.044 0.000 2.295 32 G HA2 -0.247 3.708 3.960 -0.009 0.000 0.287 32 G HA3 -0.247 3.708 3.960 -0.009 0.000 0.287 32 G C 0.283 175.143 174.900 -0.067 0.000 1.055 32 G CA 0.252 45.325 45.100 -0.045 0.000 0.922 32 G HN 0.498 nan 8.290 nan 0.000 0.503 33 A N -0.373 122.414 122.820 -0.055 0.000 2.316 33 A HA 0.846 5.161 4.320 -0.009 0.000 0.284 33 A C 0.587 178.133 177.584 -0.062 0.000 1.115 33 A CA 0.401 52.401 52.037 -0.061 0.000 0.812 33 A CB 1.065 20.090 19.000 0.042 0.000 1.064 33 A HN 1.038 nan 8.150 nan 0.000 0.489 34 S N 0.814 116.346 115.700 -0.280 0.000 2.473 34 S HA 0.434 4.898 4.470 -0.009 0.000 0.307 34 S C -0.178 174.247 174.600 -0.292 0.000 1.094 34 S CA -0.682 57.348 58.200 -0.284 0.000 1.070 34 S CB 1.421 64.380 63.200 -0.401 0.000 1.019 34 S HN 0.735 nan 8.310 nan 0.000 0.480 35 K N 2.062 122.295 120.400 -0.277 0.000 2.098 35 K HA 0.601 4.915 4.320 -0.009 0.000 0.257 35 K C 0.018 176.588 176.600 -0.049 0.000 0.999 35 K CA -0.552 55.480 56.287 -0.425 0.000 0.924 35 K CB 0.620 32.696 32.500 -0.706 0.000 1.028 35 K HN 0.849 nan 8.250 nan 0.000 0.466 36 R N 0.671 121.241 120.500 0.117 0.000 2.979 36 R HA 0.289 4.623 4.340 -0.009 0.000 0.286 36 R C -1.610 174.760 176.300 0.116 0.000 0.972 36 R CA -1.025 55.196 56.100 0.202 0.000 0.828 36 R CB 0.663 31.074 30.300 0.184 0.000 1.368 36 R HN 0.565 nan 8.270 nan 0.000 0.511 37 R N 0.496 120.953 120.500 -0.071 0.000 2.670 37 R HA 0.536 4.870 4.340 -0.009 0.000 0.289 37 R C -1.071 175.101 176.300 -0.214 0.000 0.965 37 R CA -1.106 54.817 56.100 -0.295 0.000 0.899 37 R CB 2.714 32.745 30.300 -0.450 0.000 1.173 37 R HN 0.303 nan 8.270 nan 0.000 0.456 38 V N 4.833 124.583 119.914 -0.273 0.000 2.259 38 V HA 0.122 4.237 4.120 -0.009 0.000 0.267 38 V C -0.253 175.713 176.094 -0.214 0.000 1.051 38 V CA -0.802 61.375 62.300 -0.206 0.000 0.830 38 V CB 0.657 32.370 31.823 -0.184 0.000 1.080 38 V HN 0.589 nan 8.190 nan 0.000 0.467 39 L N 5.116 126.238 121.223 -0.168 0.000 4.017 39 L HA -0.069 4.265 4.340 -0.009 0.000 0.482 39 L C 1.512 178.292 176.870 -0.151 0.000 1.045 39 L CA 2.173 56.928 54.840 -0.143 0.000 0.650 39 L CB -1.007 40.993 42.059 -0.099 0.000 0.973 39 L HN 0.979 nan 8.230 nan 0.000 0.913 40 G N 1.669 110.372 108.800 -0.161 0.000 2.232 40 G HA2 -0.284 3.671 3.960 -0.009 0.000 0.226 40 G HA3 -0.284 3.671 3.960 -0.009 0.000 0.226 40 G C 0.408 175.176 174.900 -0.221 0.000 0.996 40 G CA 0.028 45.042 45.100 -0.145 0.000 0.626 40 G HN 0.643 nan 8.290 nan 0.000 0.509 41 N N 2.171 120.668 118.700 -0.338 0.000 2.416 41 N HA 0.305 5.040 4.740 -0.009 0.000 0.265 41 N C 1.393 176.589 175.510 -0.525 0.000 1.195 41 N CA 0.357 53.032 53.050 -0.625 0.000 0.943 41 N CB 0.508 38.579 38.487 -0.694 0.000 1.115 41 N HN 0.544 nan 8.380 nan 0.000 0.481 42 N N 2.357 120.811 118.700 -0.410 0.000 2.398 42 N HA -0.032 4.702 4.740 -0.009 0.000 0.188 42 N C -0.250 175.188 175.510 -0.119 0.000 1.122 42 N CA 0.246 53.191 53.050 -0.174 0.000 0.866 42 N CB -0.100 38.386 38.487 -0.002 0.000 0.970 42 N HN 0.416 nan 8.380 nan 0.000 0.462 43 F N -1.566 118.277 119.950 -0.179 0.000 2.691 43 F HA 0.670 5.190 4.527 -0.011 0.000 0.334 43 F C -0.532 175.086 175.800 -0.304 0.000 1.107 43 F CA -1.860 56.038 58.000 -0.169 0.000 0.991 43 F CB 0.411 39.394 39.000 -0.029 0.000 1.400 43 F HN -0.323 nan 8.300 nan 0.000 0.503 44 Y N -0.118 120.335 120.300 0.255 0.000 2.565 44 Y HA 0.600 5.146 4.550 -0.006 0.000 0.325 44 Y C -0.418 175.609 175.900 0.212 0.000 1.221 44 Y CA -0.603 57.552 58.100 0.092 0.000 1.316 44 Y CB 1.535 39.970 38.460 -0.042 0.000 1.404 44 Y HN 0.705 nan 8.280 nan 0.000 0.527 45 E N -0.574 119.778 120.200 0.253 0.000 2.378 45 E HA 0.357 4.701 4.350 -0.009 0.000 0.283 45 E C -2.355 174.316 176.600 0.119 0.000 0.979 45 E CA -0.945 55.598 56.400 0.238 0.000 0.795 45 E CB 1.248 31.110 29.700 0.271 0.000 1.221 45 E HN 0.487 nan 8.360 nan 0.000 0.428 46 Y N 1.587 122.002 120.300 0.191 0.000 2.341 46 Y HA 0.484 5.024 4.550 -0.017 0.000 0.337 46 Y C -0.544 175.453 175.900 0.162 0.000 1.014 46 Y CA -0.360 57.805 58.100 0.109 0.000 1.111 46 Y CB 1.364 39.843 38.460 0.031 0.000 1.194 46 Y HN 0.589 nan 8.280 nan 0.000 0.462 47 Y N 1.187 121.594 120.300 0.177 0.000 2.644 47 Y HA 0.851 5.404 4.550 0.004 0.000 0.338 47 Y C -1.562 174.389 175.900 0.086 0.000 1.119 47 Y CA -1.820 56.347 58.100 0.112 0.000 1.060 47 Y CB 0.891 39.398 38.460 0.079 0.000 1.294 47 Y HN 0.392 nan 8.280 nan 0.000 0.472 48 V N -1.146 118.869 119.914 0.168 0.000 3.078 48 V HA 0.545 4.659 4.120 -0.009 0.000 0.311 48 V C -0.767 175.458 176.094 0.218 0.000 1.138 48 V CA -0.978 61.360 62.300 0.062 0.000 1.007 48 V CB 2.261 34.095 31.823 0.017 0.000 1.045 48 V HN 0.942 nan 8.190 nan 0.000 0.432 49 N N 0.786 119.578 118.700 0.154 0.000 2.322 49 N HA 0.141 4.875 4.740 -0.009 0.000 0.194 49 N C -0.355 175.202 175.510 0.079 0.000 1.126 49 N CA 0.208 53.345 53.050 0.145 0.000 0.845 49 N CB 0.170 38.733 38.487 0.126 0.000 0.976 49 N HN 0.852 nan 8.380 nan 0.000 0.475 50 D N 1.036 121.468 120.400 0.054 0.000 2.312 50 D HA 0.205 4.840 4.640 -0.009 0.000 0.248 50 D C -2.126 174.183 176.300 0.015 0.000 1.086 50 D CA -1.235 52.778 54.000 0.022 0.000 0.948 50 D CB 0.818 41.616 40.800 -0.003 0.000 1.162 50 D HN 0.085 nan 8.370 nan 0.000 0.446 51 P HA 0.116 nan 4.420 nan 0.000 0.276 51 P C -2.158 175.103 177.300 -0.065 0.000 1.244 51 P CA -1.419 61.677 63.100 -0.007 0.000 0.801 51 P CB 0.825 32.525 31.700 -0.001 0.000 1.006 52 P HA -0.192 nan 4.420 nan 0.000 0.218 52 P C 1.783 178.862 177.300 -0.368 0.000 1.154 52 P CA 1.835 64.737 63.100 -0.329 0.000 0.872 52 P CB -0.161 31.244 31.700 -0.490 0.000 0.790 53 R N -0.362 120.000 120.500 -0.231 0.000 2.091 53 R HA -0.139 4.195 4.340 -0.009 0.000 0.238 53 R C 2.055 178.270 176.300 -0.143 0.000 1.136 53 R CA 1.523 57.514 56.100 -0.183 0.000 0.959 53 R CB -0.644 29.603 30.300 -0.089 0.000 0.856 53 R HN 0.072 nan 8.270 nan 0.000 0.437 54 I N 0.617 121.123 120.570 -0.105 0.000 2.127 54 I HA -0.239 3.925 4.170 -0.009 0.000 0.241 54 I C 2.477 178.537 176.117 -0.095 0.000 1.075 54 I CA 1.140 62.394 61.300 -0.077 0.000 1.334 54 I CB -1.181 36.788 38.000 -0.051 0.000 1.040 54 I HN 0.077 nan 8.210 nan 0.000 0.405 55 V N 1.233 121.075 119.914 -0.121 0.000 2.282 55 V HA -0.283 3.831 4.120 -0.009 0.000 0.249 55 V C 2.695 178.695 176.094 -0.156 0.000 1.057 55 V CA 1.642 63.864 62.300 -0.130 0.000 1.032 55 V CB -0.636 31.102 31.823 -0.142 0.000 0.645 55 V HN 0.343 nan 8.190 nan 0.000 0.447 56 L N -0.297 120.789 121.223 -0.229 0.000 2.042 56 L HA -0.233 4.102 4.340 -0.009 0.000 0.210 56 L C 2.385 179.190 176.870 -0.108 0.000 1.076 56 L CA 1.721 56.434 54.840 -0.211 0.000 0.749 56 L CB -0.767 41.110 42.059 -0.304 0.000 0.893 56 L HN 0.358 nan 8.230 nan 0.000 0.432 57 D N 0.124 120.467 120.400 -0.094 0.000 2.117 57 D HA -0.156 4.479 4.640 -0.009 0.000 0.197 57 D C 2.236 178.517 176.300 -0.032 0.000 0.987 57 D CA 1.165 55.135 54.000 -0.051 0.000 0.829 57 D CB 0.010 40.782 40.800 -0.046 0.000 0.961 57 D HN 0.244 nan 8.370 nan 0.000 0.460 58 K N 0.035 120.410 120.400 -0.041 0.000 2.097 58 K HA -0.026 4.288 4.320 -0.009 0.000 0.205 58 K C 2.253 178.851 176.600 -0.003 0.000 1.050 58 K CA 0.497 56.769 56.287 -0.025 0.000 0.938 58 K CB -0.098 32.380 32.500 -0.037 0.000 0.718 58 K HN 0.147 nan 8.250 nan 0.000 0.442 59 L N 0.944 122.159 121.223 -0.013 0.000 2.201 59 L HA -0.164 4.171 4.340 -0.009 0.000 0.212 59 L C 2.536 179.482 176.870 0.128 0.000 1.105 59 L CA 1.039 55.905 54.840 0.043 0.000 0.775 59 L CB -0.273 41.758 42.059 -0.046 0.000 0.913 59 L HN 0.288 nan 8.230 nan 0.000 0.440 60 E N -0.222 120.015 120.200 0.062 0.000 2.077 60 E HA -0.242 4.102 4.350 -0.009 0.000 0.193 60 E C 2.263 178.888 176.600 0.043 0.000 0.989 60 E CA 1.550 57.985 56.400 0.058 0.000 0.800 60 E CB -0.002 29.713 29.700 0.025 0.000 0.746 60 E HN 0.546 nan 8.360 nan 0.000 0.452 61 C N 1.059 120.377 119.300 0.030 0.000 2.409 61 C HA -0.015 4.440 4.460 -0.009 0.000 0.284 61 C C 1.969 176.972 174.990 0.022 0.000 1.354 61 C CA 0.266 59.294 59.018 0.017 0.000 1.787 61 C CB -0.982 26.763 27.740 0.008 0.000 1.900 61 C HN 0.289 nan 8.230 nan 0.000 0.520 62 R N 0.093 120.630 120.500 0.062 0.000 2.388 62 R HA 0.212 4.546 4.340 -0.009 0.000 0.247 62 R C 1.567 177.859 176.300 -0.013 0.000 0.931 62 R CA 0.608 56.751 56.100 0.071 0.000 1.082 62 R CB -0.569 29.841 30.300 0.183 0.000 1.135 62 R HN 0.567 nan 8.270 nan 0.000 0.525 63 G N 0.608 109.383 108.800 -0.041 0.000 2.176 63 G HA2 -0.283 3.671 3.960 -0.009 0.000 0.253 63 G HA3 -0.283 3.671 3.960 -0.009 0.000 0.253 63 G C -0.060 174.697 174.900 -0.238 0.000 0.979 63 G CA -0.282 44.720 45.100 -0.164 0.000 0.641 63 G HN 0.252 nan 8.290 nan 0.000 0.530 64 F N 1.629 121.547 119.950 -0.054 0.000 2.396 64 F HA 0.681 5.201 4.527 -0.011 0.000 0.343 64 F C 1.118 176.914 175.800 -0.008 0.000 1.104 64 F CA -0.220 57.754 58.000 -0.044 0.000 1.161 64 F CB 1.084 40.062 39.000 -0.035 0.000 1.146 64 F HN 0.369 nan 8.300 nan 0.000 0.522 65 R N 1.287 121.916 120.500 0.216 0.000 2.795 65 R HA 0.765 5.099 4.340 -0.009 0.000 0.275 65 R C -1.971 174.447 176.300 0.196 0.000 0.981 65 R CA -1.022 55.174 56.100 0.160 0.000 0.917 65 R CB 1.273 31.637 30.300 0.108 0.000 1.202 65 R HN 0.348 nan 8.270 nan 0.000 0.469 66 V N 3.963 123.976 119.914 0.165 0.000 2.521 66 V HA 0.046 4.161 4.120 -0.009 0.000 0.286 66 V C 1.079 177.283 176.094 0.183 0.000 1.034 66 V CA 0.092 62.510 62.300 0.197 0.000 1.045 66 V CB 0.892 32.838 31.823 0.206 0.000 0.974 66 V HN 0.735 nan 8.190 nan 0.000 0.480 67 L N 3.307 124.650 121.223 0.201 0.000 2.388 67 L HA 0.294 4.628 4.340 -0.009 0.000 0.209 67 L C 0.951 177.895 176.870 0.123 0.000 1.061 67 L CA 0.666 55.602 54.840 0.159 0.000 0.834 67 L CB 0.601 42.773 42.059 0.190 0.000 1.029 67 L HN 0.696 nan 8.230 nan 0.000 0.473 68 S N -0.512 115.268 115.700 0.132 0.000 2.570 68 S HA 0.619 5.084 4.470 -0.009 0.000 0.270 68 S C -1.357 173.274 174.600 0.052 0.000 1.149 68 S CA -0.584 57.660 58.200 0.073 0.000 0.837 68 S CB 1.981 65.203 63.200 0.036 0.000 1.124 68 S HN 0.082 nan 8.310 nan 0.000 0.465 69 M N 3.066 122.638 119.600 -0.047 0.000 2.378 69 M HA 0.583 5.057 4.480 -0.009 0.000 0.289 69 M C -1.502 174.655 176.300 -0.237 0.000 1.136 69 M CA -0.079 55.073 55.300 -0.247 0.000 0.917 69 M CB 2.000 34.416 32.600 -0.307 0.000 1.669 69 M HN 0.770 nan 8.290 nan 0.000 0.461 70 T N 2.139 116.508 114.554 -0.309 0.000 2.821 70 T HA 0.806 5.151 4.350 -0.009 0.000 0.306 70 T C -1.017 173.538 174.700 -0.243 0.000 1.313 70 T CA -0.283 61.688 62.100 -0.215 0.000 1.012 70 T CB 1.906 70.694 68.868 -0.133 0.000 1.298 70 T HN 0.909 nan 8.240 nan 0.000 0.502 71 G N 0.449 109.148 108.800 -0.167 0.000 2.420 71 G HA2 0.675 4.629 3.960 -0.009 0.000 0.331 71 G HA3 0.675 4.629 3.960 -0.009 0.000 0.331 71 G C -1.382 173.461 174.900 -0.095 0.000 1.168 71 G CA -0.543 44.471 45.100 -0.143 0.000 0.936 71 G HN 0.904 nan 8.290 nan 0.000 0.479 72 V N 2.282 122.150 119.914 -0.078 0.000 2.610 72 V HA 0.687 4.801 4.120 -0.009 0.000 0.298 72 V C 0.772 176.843 176.094 -0.037 0.000 1.067 72 V CA 1.217 63.486 62.300 -0.052 0.000 0.894 72 V CB 0.877 32.672 31.823 -0.047 0.000 1.015 72 V HN 2.329 nan 8.190 nan 0.000 0.432 73 G N 6.291 115.074 108.800 -0.029 0.000 2.565 73 G HA2 -0.267 3.687 3.960 -0.009 0.000 0.295 73 G HA3 -0.267 3.687 3.960 -0.009 0.000 0.295 73 G C 0.306 175.194 174.900 -0.021 0.000 1.165 73 G CA 0.690 45.779 45.100 -0.020 0.000 0.977 73 G HN 0.949 nan 8.290 nan 0.000 0.546 74 Q N 1.280 121.071 119.800 -0.014 0.000 2.188 74 Q HA 0.262 4.596 4.340 -0.009 0.000 0.212 74 Q C 0.250 176.243 176.000 -0.011 0.000 0.846 74 Q CA 0.580 56.377 55.803 -0.011 0.000 0.989 74 Q CB 0.822 29.558 28.738 -0.003 0.000 1.114 74 Q HN 0.517 nan 8.270 nan 0.000 0.488 75 T N 1.084 115.625 114.554 -0.022 0.000 2.794 75 T HA 0.524 4.869 4.350 -0.009 0.000 0.280 75 T C 0.001 174.650 174.700 -0.084 0.000 0.987 75 T CA -0.404 61.681 62.100 -0.025 0.000 0.993 75 T CB 1.468 70.330 68.868 -0.009 0.000 0.939 75 T HN 0.069 nan 8.240 nan 0.000 0.449 76 L N 3.321 124.476 121.223 -0.112 0.000 2.295 76 L HA 0.672 5.007 4.340 -0.009 0.000 0.285 76 L C -0.693 175.944 176.870 -0.388 0.000 1.035 76 L CA -0.866 53.769 54.840 -0.341 0.000 0.806 76 L CB 1.453 43.260 42.059 -0.420 0.000 1.214 76 L HN 0.348 nan 8.230 nan 0.000 0.426 77 V N 2.203 121.816 119.914 -0.502 0.000 2.588 77 V HA 0.459 4.574 4.120 -0.009 0.000 0.304 77 V C -0.791 175.079 176.094 -0.374 0.000 1.042 77 V CA -0.689 61.458 62.300 -0.255 0.000 0.877 77 V CB 2.212 33.970 31.823 -0.108 0.000 0.996 77 V HN 0.619 nan 8.190 nan 0.000 0.425 78 W N 2.415 123.730 121.300 0.024 0.000 2.627 78 W HA 0.572 5.229 4.660 -0.005 0.000 0.339 78 W C -0.459 176.085 176.519 0.042 0.000 1.058 78 W CA -0.681 56.684 57.345 0.033 0.000 1.223 78 W CB 2.011 31.490 29.460 0.031 0.000 1.389 78 W HN 0.605 nan 8.180 nan 0.000 0.541 79 C N 5.308 124.764 119.300 0.261 0.000 2.322 79 C HA 0.722 5.177 4.460 -0.009 0.000 0.324 79 C C -0.547 174.612 174.990 0.281 0.000 1.249 79 C CA -0.293 58.858 59.018 0.221 0.000 1.453 79 C CB -1.007 26.817 27.740 0.141 0.000 2.145 79 C HN 0.481 nan 8.230 nan 0.000 0.466 80 L N 6.136 127.536 121.223 0.295 0.000 2.330 80 L HA 0.685 5.020 4.340 -0.009 0.000 0.271 80 L C 0.279 177.434 176.870 0.475 0.000 1.013 80 L CA -0.266 54.774 54.840 0.333 0.000 0.816 80 L CB 1.219 43.417 42.059 0.231 0.000 1.287 80 L HN 0.719 nan 8.230 nan 0.000 0.435 81 H N 1.700 120.948 119.070 0.297 0.000 2.894 81 H HA 0.652 5.204 4.556 -0.007 0.000 0.368 81 H C -1.581 173.730 175.328 -0.028 0.000 1.181 81 H CA -0.884 55.205 56.048 0.068 0.000 1.146 81 H CB 2.478 32.176 29.762 -0.107 0.000 1.839 81 H HN 0.633 nan 8.280 nan 0.000 0.557 82 K N 2.272 121.984 120.400 -1.147 0.000 2.543 82 K HA 0.177 4.491 4.320 -0.009 0.000 0.255 82 K C -0.754 175.245 176.600 -1.002 0.000 0.934 82 K CA -0.713 54.975 56.287 -0.999 0.000 0.810 82 K CB 1.895 33.570 32.500 -1.375 0.000 1.315 82 K HN 0.494 nan 8.250 nan 0.000 0.433 83 E N 0.000 119.879 120.200 -0.535 0.000 2.725 83 E HA 0.000 4.345 4.350 -0.009 0.000 0.291 83 E CA 0.000 56.227 56.400 -0.289 0.000 0.976 83 E CB 0.000 29.607 29.700 -0.154 0.000 0.812 83 E HN 0.000 nan 8.360 nan 0.000 0.440