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 2uua_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 0.000 176.251 176.300 -0.082 0.000 1.140 1 M CA 0.000 55.285 55.300 -0.025 0.000 0.988 1 M CB 0.000 32.582 32.600 -0.030 0.000 1.302 2 R N 0.255 120.646 120.500 -0.181 0.000 2.643 2 R HA 0.582 4.922 4.340 0.000 0.000 0.269 2 R C -0.927 174.991 176.300 -0.637 0.000 1.037 2 R CA -0.999 54.870 56.100 -0.384 0.000 0.894 2 R CB 3.429 33.459 30.300 -0.450 0.000 1.238 2 R HN 0.692 nan 8.270 nan 0.000 0.459 3 R N 2.304 122.496 120.500 -0.513 0.000 2.265 3 R HA 0.299 4.639 4.340 0.000 0.000 0.314 3 R C -1.042 174.965 176.300 -0.489 0.000 1.053 3 R CA 0.182 56.049 56.100 -0.389 0.000 0.931 3 R CB 0.433 30.631 30.300 -0.169 0.000 1.024 3 R HN 0.454 nan 8.270 nan 0.000 0.457 4 Y N 1.187 121.473 120.300 -0.023 0.000 2.773 4 Y HA 0.400 4.950 4.550 0.000 0.000 0.323 4 Y C -0.465 175.394 175.900 -0.069 0.000 1.183 4 Y CA -1.087 56.998 58.100 -0.026 0.000 1.144 4 Y CB 1.683 40.123 38.460 -0.033 0.000 1.340 4 Y HN 0.468 nan 8.280 nan 0.000 0.531 5 E N 0.454 120.737 120.200 0.139 0.000 2.283 5 E HA 0.441 4.791 4.350 0.000 0.000 0.258 5 E C -1.740 174.838 176.600 -0.036 0.000 0.893 5 E CA -0.483 55.879 56.400 -0.063 0.000 0.798 5 E CB 2.083 31.850 29.700 0.111 0.000 1.242 5 E HN 0.266 nan 8.360 nan 0.000 0.414 6 V N 4.031 123.896 119.914 -0.082 0.000 2.258 6 V HA 0.132 4.252 4.120 0.000 0.000 0.258 6 V C 0.213 176.334 176.094 0.045 0.000 1.121 6 V CA -0.759 61.552 62.300 0.019 0.000 0.942 6 V CB -0.196 31.677 31.823 0.084 0.000 1.170 6 V HN 0.580 nan 8.190 nan 0.000 0.487 7 N N 4.794 123.529 118.700 0.058 0.000 2.513 7 N HA 0.477 5.217 4.740 0.000 0.000 0.268 7 N C -0.575 174.945 175.510 0.018 0.000 1.180 7 N CA 0.168 53.270 53.050 0.087 0.000 0.948 7 N CB 1.836 40.401 38.487 0.130 0.000 1.083 7 N HN 0.507 nan 8.380 nan 0.000 0.455 8 I N 1.813 122.365 120.570 -0.029 0.000 2.586 8 I HA 0.157 4.327 4.170 0.000 0.000 0.288 8 I C -0.790 175.214 176.117 -0.188 0.000 1.147 8 I CA -0.782 60.479 61.300 -0.064 0.000 1.047 8 I CB 2.121 40.145 38.000 0.040 0.000 1.244 8 I HN -0.006 nan 8.210 nan 0.000 0.429 9 V N 6.813 126.552 119.914 -0.292 0.000 2.370 9 V HA 0.484 4.604 4.120 0.000 0.000 0.283 9 V C 0.189 176.176 176.094 -0.177 0.000 1.023 9 V CA -0.419 61.605 62.300 -0.460 0.000 0.857 9 V CB 1.649 33.007 31.823 -0.776 0.000 0.985 9 V HN 0.487 nan 8.190 nan 0.000 0.443 10 L N 2.854 124.056 121.223 -0.035 0.000 2.365 10 L HA 0.533 4.873 4.340 0.000 0.000 0.267 10 L C 0.718 177.626 176.870 0.064 0.000 1.033 10 L CA -0.847 54.028 54.840 0.058 0.000 0.802 10 L CB 1.020 43.177 42.059 0.164 0.000 1.267 10 L HN 0.563 nan 8.230 nan 0.000 0.457 11 N N 3.229 121.945 118.700 0.028 0.000 2.414 11 N HA -0.014 4.726 4.740 0.000 0.000 0.268 11 N C -1.761 173.755 175.510 0.010 0.000 1.286 11 N CA -0.842 52.214 53.050 0.010 0.000 0.896 11 N CB 0.966 39.447 38.487 -0.010 0.000 1.093 11 N HN 0.330 nan 8.380 nan 0.000 0.480 12 P HA -0.023 nan 4.420 nan 0.000 0.251 12 P C -0.712 176.582 177.300 -0.011 0.000 1.251 12 P CA 0.629 63.758 63.100 0.049 0.000 0.763 12 P CB 0.144 31.892 31.700 0.079 0.000 1.067 13 N N 0.294 118.971 118.700 -0.037 0.000 2.610 13 N HA 0.232 4.972 4.740 0.000 0.000 0.307 13 N C -0.462 175.009 175.510 -0.066 0.000 1.813 13 N CA -0.168 52.856 53.050 -0.044 0.000 0.901 13 N CB 0.910 39.384 38.487 -0.022 0.000 1.354 13 N HN 0.205 nan 8.380 nan 0.000 0.491 14 L N 1.264 122.419 121.223 -0.115 0.000 2.296 14 L HA 0.328 4.668 4.340 0.000 0.000 0.286 14 L C -0.018 176.779 176.870 -0.121 0.000 1.023 14 L CA -1.062 53.709 54.840 -0.115 0.000 0.812 14 L CB 1.325 43.299 42.059 -0.141 0.000 1.223 14 L HN 0.147 nan 8.230 nan 0.000 0.421 15 D N 1.176 121.530 120.400 -0.077 0.000 2.382 15 D HA -0.040 4.600 4.640 0.000 0.000 0.240 15 D C 0.793 177.053 176.300 -0.067 0.000 1.146 15 D CA -0.479 53.484 54.000 -0.062 0.000 0.897 15 D CB 0.776 41.554 40.800 -0.038 0.000 1.197 15 D HN 0.391 nan 8.370 nan 0.000 0.432 16 Q N 0.982 120.750 119.800 -0.053 0.000 2.315 16 Q HA -0.243 4.097 4.340 0.000 0.000 0.213 16 Q C 1.473 177.456 176.000 -0.029 0.000 0.994 16 Q CA 2.092 57.871 55.803 -0.041 0.000 0.906 16 Q CB -0.282 28.445 28.738 -0.018 0.000 0.918 16 Q HN 0.575 nan 8.270 nan 0.000 0.427 17 S N -0.614 115.070 115.700 -0.026 0.000 2.348 17 S HA -0.116 4.354 4.470 0.000 0.000 0.219 17 S C 1.788 176.376 174.600 -0.019 0.000 1.033 17 S CA 1.060 59.250 58.200 -0.017 0.000 0.974 17 S CB -0.258 62.934 63.200 -0.014 0.000 0.868 17 S HN 0.469 nan 8.310 nan 0.000 0.459 18 Q N 1.108 120.890 119.800 -0.031 0.000 2.079 18 Q HA 0.042 4.382 4.340 0.000 0.000 0.200 18 Q C 2.269 178.247 176.000 -0.036 0.000 0.974 18 Q CA 0.988 56.772 55.803 -0.031 0.000 0.840 18 Q CB -0.393 28.321 28.738 -0.039 0.000 0.898 18 Q HN 0.440 nan 8.270 nan 0.000 0.430 19 L N 0.483 121.666 121.223 -0.067 0.000 1.989 19 L HA -0.253 4.087 4.340 0.000 0.000 0.211 19 L C 2.316 179.182 176.870 -0.007 0.000 1.071 19 L CA 1.582 56.373 54.840 -0.081 0.000 0.749 19 L CB -0.520 41.438 42.059 -0.168 0.000 0.890 19 L HN 0.279 nan 8.230 nan 0.000 0.431 20 A N -0.036 122.784 122.820 -0.000 0.000 1.884 20 A HA -0.311 4.009 4.320 0.000 0.000 0.219 20 A C 2.179 179.779 177.584 0.028 0.000 1.197 20 A CA 2.299 54.351 52.037 0.025 0.000 0.637 20 A CB -1.081 17.930 19.000 0.017 0.000 0.827 20 A HN 0.537 nan 8.150 nan 0.000 0.450 21 L N -0.319 120.912 121.223 0.015 0.000 1.970 21 L HA -0.178 4.162 4.340 0.000 0.000 0.212 21 L C 2.379 179.263 176.870 0.024 0.000 1.071 21 L CA 2.551 57.400 54.840 0.016 0.000 0.751 21 L CB -0.747 41.317 42.059 0.007 0.000 0.889 21 L HN 0.408 nan 8.230 nan 0.000 0.432 22 E N 0.145 120.359 120.200 0.023 0.000 2.048 22 E HA -0.341 4.009 4.350 0.000 0.000 0.202 22 E C 2.239 178.874 176.600 0.058 0.000 1.021 22 E CA 1.834 58.254 56.400 0.034 0.000 0.825 22 E CB -0.453 29.265 29.700 0.030 0.000 0.756 22 E HN 0.522 nan 8.360 nan 0.000 0.454 23 K N 0.775 121.223 120.400 0.081 0.000 2.160 23 K HA -0.238 4.082 4.320 0.000 0.000 0.206 23 K C 2.012 178.668 176.600 0.093 0.000 1.047 23 K CA 1.925 58.285 56.287 0.122 0.000 0.930 23 K CB 0.044 32.632 32.500 0.146 0.000 0.720 23 K HN 0.086 nan 8.250 nan 0.000 0.450 24 E N 0.371 120.606 120.200 0.059 0.000 2.140 24 E HA -0.087 4.263 4.350 0.000 0.000 0.191 24 E C 1.757 178.370 176.600 0.022 0.000 0.973 24 E CA 0.900 57.322 56.400 0.037 0.000 0.829 24 E CB -0.476 29.242 29.700 0.029 0.000 0.781 24 E HN 0.358 nan 8.360 nan 0.000 0.466 25 I N 0.935 121.520 120.570 0.025 0.000 2.315 25 I HA -0.259 3.911 4.170 0.000 0.000 0.251 25 I C 2.254 178.380 176.117 0.014 0.000 1.125 25 I CA 1.165 62.477 61.300 0.019 0.000 1.392 25 I CB -0.364 37.649 38.000 0.021 0.000 1.065 25 I HN 0.182 nan 8.210 nan 0.000 0.424 26 I N -0.005 120.576 120.570 0.017 0.000 2.202 26 I HA -0.247 3.923 4.170 0.000 0.000 0.242 26 I C 2.633 178.708 176.117 -0.070 0.000 1.091 26 I CA 1.079 62.374 61.300 -0.008 0.000 1.368 26 I CB -0.429 37.599 38.000 0.047 0.000 1.058 26 I HN 0.270 nan 8.210 nan 0.000 0.410 27 Q N 0.423 120.188 119.800 -0.059 0.000 2.181 27 Q HA -0.229 4.111 4.340 0.000 0.000 0.205 27 Q C 2.183 178.151 176.000 -0.052 0.000 0.980 27 Q CA 1.423 57.175 55.803 -0.085 0.000 0.862 27 Q CB -0.395 28.321 28.738 -0.037 0.000 0.905 27 Q HN 0.485 nan 8.270 nan 0.000 0.429 28 R N 0.206 120.694 120.500 -0.021 0.000 2.070 28 R HA -0.103 4.237 4.340 0.000 0.000 0.227 28 R C 2.234 178.541 176.300 0.013 0.000 1.147 28 R CA 1.409 57.506 56.100 -0.005 0.000 0.924 28 R CB -0.344 29.959 30.300 0.005 0.000 0.827 28 R HN 0.200 nan 8.270 nan 0.000 0.431 29 A N 1.345 124.188 122.820 0.038 0.000 1.927 29 A HA -0.202 4.118 4.320 0.000 0.000 0.220 29 A C 2.280 179.955 177.584 0.151 0.000 1.185 29 A CA 1.670 53.779 52.037 0.120 0.000 0.639 29 A CB -0.818 18.238 19.000 0.093 0.000 0.820 29 A HN 0.412 nan 8.150 nan 0.000 0.451 30 L N -0.956 120.280 121.223 0.022 0.000 2.043 30 L HA -0.261 4.079 4.340 0.000 0.000 0.212 30 L C 2.705 179.596 176.870 0.035 0.000 1.075 30 L CA 1.961 56.794 54.840 -0.011 0.000 0.752 30 L CB -0.700 41.272 42.059 -0.145 0.000 0.891 30 L HN 0.521 nan 8.230 nan 0.000 0.432 31 E N 0.278 120.482 120.200 0.007 0.000 2.047 31 E HA -0.208 4.142 4.350 0.000 0.000 0.191 31 E C 1.856 178.450 176.600 -0.011 0.000 0.987 31 E CA 1.435 57.832 56.400 -0.005 0.000 0.799 31 E CB -0.236 29.452 29.700 -0.021 0.000 0.752 31 E HN 0.613 nan 8.360 nan 0.000 0.449 32 N N -0.399 118.286 118.700 -0.024 0.000 2.247 32 N HA -0.204 4.536 4.740 0.000 0.000 0.189 32 N C 1.249 176.557 175.510 -0.336 0.000 1.009 32 N CA 1.094 54.043 53.050 -0.168 0.000 0.872 32 N CB -0.084 38.278 38.487 -0.208 0.000 0.980 32 N HN 0.213 nan 8.380 nan 0.000 0.436 33 Y N -1.219 119.063 120.300 -0.029 0.000 2.507 33 Y HA 0.276 4.826 4.550 0.000 0.000 0.263 33 Y C 1.629 177.521 175.900 -0.014 0.000 1.093 33 Y CA 0.288 58.375 58.100 -0.022 0.000 1.285 33 Y CB 1.000 39.444 38.460 -0.027 0.000 1.115 33 Y HN 0.050 nan 8.280 nan 0.000 0.533 34 G N -0.090 108.763 108.800 0.089 0.000 2.157 34 G HA2 0.047 4.007 3.960 0.000 0.000 0.118 34 G HA3 0.047 4.007 3.960 0.000 0.000 0.118 34 G C 0.007 174.938 174.900 0.051 0.000 1.032 34 G CA -0.376 44.755 45.100 0.052 0.000 0.697 34 G HN 0.480 nan 8.290 nan 0.000 0.495 35 A N -0.119 122.726 122.820 0.043 0.000 2.272 35 A HA 0.913 5.233 4.320 0.000 0.000 0.275 35 A C 0.690 178.266 177.584 -0.014 0.000 1.096 35 A CA 0.044 52.088 52.037 0.012 0.000 0.822 35 A CB 0.759 19.743 19.000 -0.025 0.000 1.088 35 A HN 0.836 nan 8.150 nan 0.000 0.495 36 R N 0.896 121.379 120.500 -0.028 0.000 2.912 36 R HA 0.361 4.701 4.340 0.000 0.000 0.278 36 R C -1.767 174.509 176.300 -0.041 0.000 1.533 36 R CA -0.353 55.729 56.100 -0.030 0.000 1.061 36 R CB 1.102 31.392 30.300 -0.018 0.000 1.313 36 R HN 0.580 nan 8.270 nan 0.000 0.443 37 V N 4.108 123.989 119.914 -0.055 0.000 2.540 37 V HA -0.014 4.106 4.120 0.000 0.000 0.297 37 V C 1.077 177.165 176.094 -0.010 0.000 1.024 37 V CA 0.687 62.961 62.300 -0.044 0.000 1.105 37 V CB 1.165 32.965 31.823 -0.038 0.000 0.938 37 V HN 0.823 nan 8.190 nan 0.000 0.482 38 E N 3.206 123.401 120.200 -0.008 0.000 2.413 38 E HA 0.163 4.513 4.350 0.000 0.000 0.203 38 E C 0.221 176.849 176.600 0.047 0.000 0.957 38 E CA 0.137 56.545 56.400 0.013 0.000 0.950 38 E CB 0.570 30.273 29.700 0.005 0.000 0.957 38 E HN 0.859 nan 8.360 nan 0.000 0.497 39 K N -0.791 119.642 120.400 0.055 0.000 2.712 39 K HA 0.363 4.683 4.320 0.000 0.000 0.274 39 K C -1.730 174.959 176.600 0.148 0.000 1.025 39 K CA -0.635 55.727 56.287 0.126 0.000 0.904 39 K CB 1.483 34.098 32.500 0.192 0.000 1.392 39 K HN -0.073 nan 8.250 nan 0.000 0.392 40 V N 1.273 121.313 119.914 0.210 0.000 2.960 40 V HA 0.581 4.701 4.120 0.000 0.000 0.315 40 V C -1.331 174.915 176.094 0.253 0.000 1.087 40 V CA -0.290 62.139 62.300 0.214 0.000 0.982 40 V CB 2.012 33.972 31.823 0.228 0.000 1.039 40 V HN 0.921 nan 8.190 nan 0.000 0.437 41 E N 3.531 123.880 120.200 0.249 0.000 2.923 41 E HA 0.203 4.553 4.350 0.000 0.000 0.266 41 E C -0.960 175.654 176.600 0.023 0.000 1.157 41 E CA -0.081 56.407 56.400 0.147 0.000 0.795 41 E CB 1.247 31.023 29.700 0.126 0.000 1.454 41 E HN 0.752 nan 8.360 nan 0.000 0.386 42 E N 4.162 124.350 120.200 -0.019 0.000 1.774 42 E HA 0.000 4.350 4.350 0.000 0.000 0.265 42 E C 0.801 177.323 176.600 -0.131 0.000 1.207 42 E CA -0.135 56.208 56.400 -0.094 0.000 1.054 42 E CB 0.241 29.922 29.700 -0.031 0.000 1.074 42 E HN 0.431 nan 8.360 nan 0.000 0.433 43 L N 2.979 124.116 121.223 -0.144 0.000 2.622 43 L HA 0.010 4.350 4.340 0.000 0.000 0.233 43 L C 1.333 178.071 176.870 -0.221 0.000 1.156 43 L CA 1.603 56.349 54.840 -0.156 0.000 0.866 43 L CB -1.730 40.232 42.059 -0.161 0.000 0.980 43 L HN 0.840 nan 8.230 nan 0.000 0.448 44 G N 0.554 109.092 108.800 -0.437 0.000 2.556 44 G HA2 -0.330 3.630 3.960 0.000 0.000 0.283 44 G HA3 -0.330 3.630 3.960 0.000 0.000 0.283 44 G C -0.058 174.593 174.900 -0.416 0.000 1.177 44 G CA 0.297 44.930 45.100 -0.777 0.000 0.978 44 G HN 0.306 nan 8.290 nan 0.000 0.554 45 L N -0.795 120.450 121.223 0.038 0.000 2.334 45 L HA 0.985 5.325 4.340 0.000 0.000 0.275 45 L C 0.279 177.160 176.870 0.019 0.000 1.036 45 L CA -0.762 54.185 54.840 0.178 0.000 0.807 45 L CB 1.728 43.972 42.059 0.309 0.000 1.231 45 L HN 1.061 nan 8.230 nan 0.000 0.438 46 R N 0.842 121.331 120.500 -0.019 0.000 2.799 46 R HA 0.556 4.896 4.340 0.000 0.000 0.270 46 R C -0.998 175.267 176.300 -0.058 0.000 1.010 46 R CA -0.977 55.044 56.100 -0.133 0.000 0.916 46 R CB 1.583 31.659 30.300 -0.373 0.000 1.228 46 R HN 0.753 nan 8.270 nan 0.000 0.469 47 R N 3.469 123.929 120.500 -0.067 0.000 2.345 47 R HA 0.182 4.522 4.340 0.000 0.000 0.331 47 R C 0.128 176.401 176.300 -0.045 0.000 1.067 47 R CA -0.120 55.959 56.100 -0.034 0.000 0.962 47 R CB -0.887 29.395 30.300 -0.031 0.000 0.987 47 R HN 0.437 nan 8.270 nan 0.000 0.451 48 L N 1.374 122.584 121.223 -0.021 0.000 2.483 48 L HA -0.025 4.315 4.340 0.000 0.000 0.277 48 L C 1.589 178.419 176.870 -0.067 0.000 1.248 48 L CA 0.225 55.028 54.840 -0.062 0.000 0.825 48 L CB 0.282 42.262 42.059 -0.131 0.000 1.096 48 L HN 0.654 nan 8.230 nan 0.000 0.512 49 A N 1.727 124.504 122.820 -0.071 0.000 2.178 49 A HA 0.090 4.410 4.320 0.000 0.000 0.211 49 A C -0.001 177.693 177.584 0.184 0.000 1.157 49 A CA 0.651 52.734 52.037 0.076 0.000 0.780 49 A CB -0.191 18.915 19.000 0.177 0.000 0.828 49 A HN 0.687 nan 8.150 nan 0.000 0.476 50 Y N -3.663 116.661 120.300 0.039 0.000 2.558 50 Y HA 0.586 5.136 4.550 0.000 0.000 0.333 50 Y C -3.263 172.660 175.900 0.038 0.000 1.125 50 Y CA -3.441 54.678 58.100 0.032 0.000 1.039 50 Y CB 0.309 38.785 38.460 0.027 0.000 1.331 50 Y HN -0.108 nan 8.280 nan 0.000 0.456 51 P HA 0.160 nan 4.420 nan 0.000 0.262 51 P C -0.558 176.773 177.300 0.053 0.000 1.199 51 P CA 0.747 63.873 63.100 0.044 0.000 0.763 51 P CB 0.996 32.740 31.700 0.073 0.000 0.790 52 I N 2.489 123.033 120.570 -0.044 0.000 2.378 52 I HA 0.339 4.509 4.170 0.000 0.000 0.291 52 I C 0.760 176.878 176.117 0.002 0.000 0.992 52 I CA -0.779 60.510 61.300 -0.018 0.000 1.154 52 I CB 1.501 39.438 38.000 -0.104 0.000 1.315 52 I HN 0.485 nan 8.210 nan 0.000 0.448 53 A N 5.855 128.690 122.820 0.025 0.000 2.832 53 A HA -0.239 4.081 4.320 0.000 0.000 0.280 53 A C 1.086 178.680 177.584 0.017 0.000 1.464 53 A CA 1.132 53.179 52.037 0.017 0.000 0.804 53 A CB -1.403 17.599 19.000 0.003 0.000 1.020 53 A HN 0.836 nan 8.150 nan 0.000 0.563 54 K N -2.191 118.225 120.400 0.026 0.000 3.500 54 K HA -0.177 4.143 4.320 0.000 0.000 0.313 54 K C -0.341 176.270 176.600 0.019 0.000 1.338 54 K CA 1.695 57.996 56.287 0.025 0.000 0.963 54 K CB -2.196 30.316 32.500 0.019 0.000 1.267 54 K HN 0.865 nan 8.250 nan 0.000 0.448 55 D N 0.388 120.795 120.400 0.012 0.000 2.228 55 D HA 0.264 4.904 4.640 0.000 0.000 0.247 55 D C -1.513 174.790 176.300 0.004 0.000 0.995 55 D CA -1.468 52.538 54.000 0.010 0.000 0.903 55 D CB 1.748 42.554 40.800 0.010 0.000 1.205 55 D HN -0.118 nan 8.370 nan 0.000 0.459 56 P HA 0.112 nan 4.420 nan 0.000 0.267 56 P C -0.225 177.079 177.300 0.006 0.000 1.289 56 P CA 0.331 63.434 63.100 0.005 0.000 0.866 56 P CB 1.437 33.144 31.700 0.012 0.000 1.309 57 Q N -0.966 118.849 119.800 0.025 0.000 2.553 57 Q HA 0.693 5.033 4.340 0.000 0.000 0.293 57 Q C -0.719 175.342 176.000 0.102 0.000 1.038 57 Q CA -0.910 54.931 55.803 0.063 0.000 0.777 57 Q CB 2.600 31.379 28.738 0.068 0.000 1.487 57 Q HN -0.019 nan 8.270 nan 0.000 0.426 58 G N 0.015 108.942 108.800 0.211 0.000 2.718 58 G HA2 0.426 4.386 3.960 0.000 0.000 0.295 58 G HA3 0.426 4.386 3.960 0.000 0.000 0.295 58 G C -2.387 172.747 174.900 0.390 0.000 1.421 58 G CA -0.359 44.877 45.100 0.227 0.000 0.902 58 G HN 0.417 nan 8.290 nan 0.000 0.501 59 Y N 1.639 122.005 120.300 0.110 0.000 2.518 59 Y HA 0.604 5.154 4.550 0.000 0.000 0.344 59 Y C -0.696 175.272 175.900 0.114 0.000 0.982 59 Y CA -1.407 56.783 58.100 0.150 0.000 1.234 59 Y CB 0.247 38.744 38.460 0.062 0.000 1.114 59 Y HN 0.288 nan 8.280 nan 0.000 0.515 60 F N 6.041 125.828 119.950 -0.271 0.000 2.427 60 F HA 0.408 4.935 4.527 0.000 0.000 0.352 60 F C -0.325 175.312 175.800 -0.273 0.000 1.100 60 F CA -0.539 57.336 58.000 -0.208 0.000 1.191 60 F CB 0.503 39.410 39.000 -0.155 0.000 1.128 60 F HN 0.238 nan 8.300 nan 0.000 0.533 61 L N 2.714 123.900 121.223 -0.062 0.000 2.362 61 L HA 0.477 4.817 4.340 0.000 0.000 0.271 61 L C -1.430 175.330 176.870 -0.183 0.000 1.002 61 L CA -0.841 53.886 54.840 -0.189 0.000 0.818 61 L CB 2.337 44.278 42.059 -0.196 0.000 1.298 61 L HN 0.725 nan 8.230 nan 0.000 0.420 62 W N 3.532 124.496 121.300 -0.561 0.000 2.968 62 W HA 0.564 5.224 4.660 0.000 0.000 0.337 62 W C -1.928 174.309 176.519 -0.470 0.000 1.060 62 W CA -0.497 56.610 57.345 -0.396 0.000 1.240 62 W CB 1.222 30.588 29.460 -0.157 0.000 1.370 62 W HN 0.221 nan 8.180 nan 0.000 0.459 63 Y N 3.875 123.732 120.300 -0.740 0.000 2.391 63 Y HA 0.293 4.843 4.550 0.000 0.000 0.341 63 Y C 0.197 175.439 175.900 -1.096 0.000 0.965 63 Y CA -1.168 56.495 58.100 -0.729 0.000 1.067 63 Y CB 2.207 40.472 38.460 -0.325 0.000 1.199 63 Y HN 0.426 nan 8.280 nan 0.000 0.450 64 Q N 4.217 123.522 119.800 -0.826 0.000 2.771 64 Q HA 0.424 4.764 4.340 0.000 0.000 0.239 64 Q C -0.624 175.260 176.000 -0.194 0.000 1.231 64 Q CA -0.441 55.042 55.803 -0.533 0.000 1.056 64 Q CB 0.374 28.926 28.738 -0.310 0.000 1.284 64 Q HN 0.771 nan 8.270 nan 0.000 0.558 65 V N -0.515 119.320 119.914 -0.132 0.000 3.613 65 V HA 0.596 4.716 4.120 0.000 0.000 0.283 65 V C -0.421 175.647 176.094 -0.043 0.000 1.052 65 V CA -0.531 61.731 62.300 -0.063 0.000 0.937 65 V CB 1.672 33.464 31.823 -0.051 0.000 1.241 65 V HN 0.635 nan 8.190 nan 0.000 0.429 66 E N 0.407 120.590 120.200 -0.028 0.000 2.321 66 E HA 0.668 5.018 4.350 0.000 0.000 0.278 66 E C -1.085 175.520 176.600 0.008 0.000 0.902 66 E CA -0.817 55.551 56.400 -0.053 0.000 0.758 66 E CB 2.046 31.709 29.700 -0.061 0.000 1.213 66 E HN 0.999 nan 8.360 nan 0.000 0.426 67 M N 1.418 121.040 119.600 0.037 0.000 3.084 67 M HA 0.565 5.045 4.480 0.000 0.000 0.273 67 M C -2.891 173.485 176.300 0.126 0.000 1.242 67 M CA -1.858 53.504 55.300 0.103 0.000 0.819 67 M CB 2.423 35.120 32.600 0.163 0.000 1.625 67 M HN 0.069 nan 8.290 nan 0.000 0.493 68 P HA 0.196 nan 4.420 nan 0.000 0.277 68 P C -0.596 176.795 177.300 0.151 0.000 1.354 68 P CA 0.172 63.336 63.100 0.107 0.000 0.891 68 P CB 0.714 32.461 31.700 0.077 0.000 1.058 69 E N 2.882 123.196 120.200 0.190 0.000 2.181 69 E HA -0.303 4.047 4.350 0.000 0.000 0.225 69 E C 1.335 177.996 176.600 0.101 0.000 1.073 69 E CA 2.288 58.818 56.400 0.217 0.000 0.916 69 E CB -1.103 28.709 29.700 0.186 0.000 0.793 69 E HN 0.559 nan 8.360 nan 0.000 0.472 70 D N -0.015 120.431 120.400 0.077 0.000 2.411 70 D HA -0.190 4.450 4.640 0.000 0.000 0.226 70 D C 1.106 177.438 176.300 0.053 0.000 0.988 70 D CA 0.673 54.704 54.000 0.051 0.000 0.938 70 D CB 0.007 40.834 40.800 0.046 0.000 0.883 70 D HN 0.187 nan 8.370 nan 0.000 0.525 71 R N -0.167 120.372 120.500 0.065 0.000 2.369 71 R HA 0.139 4.479 4.340 0.000 0.000 0.210 71 R C 2.390 178.671 176.300 -0.031 0.000 0.881 71 R CA 0.090 56.244 56.100 0.091 0.000 1.031 71 R CB -0.238 30.178 30.300 0.193 0.000 1.184 71 R HN 0.095 nan 8.270 nan 0.000 0.581 72 V N 2.867 122.731 119.914 -0.083 0.000 2.252 72 V HA -0.365 3.755 4.120 0.000 0.000 0.255 72 V C 2.012 177.962 176.094 -0.240 0.000 1.071 72 V CA 2.189 64.345 62.300 -0.239 0.000 1.050 72 V CB -0.579 30.987 31.823 -0.429 0.000 0.654 72 V HN 0.336 nan 8.190 nan 0.000 0.448 73 N N -0.443 118.155 118.700 -0.171 0.000 2.106 73 N HA -0.171 4.569 4.740 0.000 0.000 0.188 73 N C 1.806 177.219 175.510 -0.161 0.000 1.029 73 N CA 1.576 54.538 53.050 -0.146 0.000 0.848 73 N CB -0.523 37.910 38.487 -0.090 0.000 1.007 73 N HN 0.534 nan 8.380 nan 0.000 0.423 74 D N 1.610 121.930 120.400 -0.133 0.000 2.116 74 D HA -0.159 4.481 4.640 0.000 0.000 0.193 74 D C 2.089 178.143 176.300 -0.410 0.000 0.998 74 D CA 0.605 54.528 54.000 -0.127 0.000 0.836 74 D CB 0.023 40.853 40.800 0.050 0.000 0.951 74 D HN 0.183 nan 8.370 nan 0.000 0.449 75 L N 0.371 121.159 121.223 -0.724 0.000 1.994 75 L HA -0.173 4.167 4.340 0.000 0.000 0.208 75 L C 2.497 179.041 176.870 -0.544 0.000 1.071 75 L CA 1.781 55.931 54.840 -1.152 0.000 0.745 75 L CB -0.406 41.156 42.059 -0.828 0.000 0.892 75 L HN -0.026 nan 8.230 nan 0.000 0.431 76 A N 0.249 122.863 122.820 -0.343 0.000 1.883 76 A HA -0.285 4.035 4.320 0.000 0.000 0.217 76 A C 2.430 179.913 177.584 -0.169 0.000 1.186 76 A CA 1.868 53.777 52.037 -0.213 0.000 0.624 76 A CB -0.857 18.038 19.000 -0.174 0.000 0.822 76 A HN 0.535 nan 8.150 nan 0.000 0.444 77 R N 0.173 120.574 120.500 -0.165 0.000 2.117 77 R HA -0.227 4.113 4.340 0.000 0.000 0.243 77 R C 1.967 178.211 176.300 -0.093 0.000 1.143 77 R CA 2.343 58.379 56.100 -0.106 0.000 0.968 77 R CB -0.471 29.778 30.300 -0.085 0.000 0.863 77 R HN 0.612 nan 8.270 nan 0.000 0.444 78 E N 0.665 120.782 120.200 -0.137 0.000 2.031 78 E HA -0.125 4.225 4.350 0.000 0.000 0.193 78 E C 2.275 178.840 176.600 -0.058 0.000 0.994 78 E CA 1.574 57.927 56.400 -0.078 0.000 0.800 78 E CB -0.473 29.172 29.700 -0.092 0.000 0.752 78 E HN 0.397 nan 8.360 nan 0.000 0.447 79 L N 0.230 121.398 121.223 -0.090 0.000 2.051 79 L HA -0.244 4.096 4.340 0.000 0.000 0.214 79 L C 2.621 179.471 176.870 -0.034 0.000 1.076 79 L CA 1.908 56.716 54.840 -0.053 0.000 0.758 79 L CB -0.587 41.435 42.059 -0.062 0.000 0.890 79 L HN 0.155 nan 8.230 nan 0.000 0.433 80 R N -0.032 120.441 120.500 -0.044 0.000 2.341 80 R HA -0.093 4.247 4.340 0.000 0.000 0.213 80 R C 2.087 178.375 176.300 -0.020 0.000 1.082 80 R CA 0.792 56.873 56.100 -0.032 0.000 1.017 80 R CB -0.351 29.927 30.300 -0.037 0.000 0.860 80 R HN 0.459 nan 8.270 nan 0.000 0.473 81 I N 0.638 121.199 120.570 -0.016 0.000 2.394 81 I HA -0.183 3.987 4.170 0.000 0.000 0.251 81 I C 1.021 177.136 176.117 -0.003 0.000 1.136 81 I CA 0.793 62.089 61.300 -0.006 0.000 1.425 81 I CB -0.190 37.811 38.000 0.001 0.000 1.079 81 I HN 0.060 nan 8.210 nan 0.000 0.425 82 R N 1.532 122.031 120.500 -0.002 0.000 2.738 82 R HA -0.007 4.333 4.340 0.000 0.000 0.268 82 R C 0.277 176.576 176.300 -0.002 0.000 1.062 82 R CA 0.299 56.399 56.100 0.001 0.000 1.158 82 R CB 0.278 30.581 30.300 0.005 0.000 1.046 82 R HN 0.133 nan 8.270 nan 0.000 0.493 83 D N -0.039 120.360 120.400 -0.001 0.000 2.327 83 D HA 0.001 4.641 4.640 0.000 0.000 0.205 83 D C 0.935 177.233 176.300 -0.004 0.000 0.989 83 D CA 0.492 54.490 54.000 -0.003 0.000 0.873 83 D CB 0.190 40.989 40.800 -0.002 0.000 0.955 83 D HN 0.395 nan 8.370 nan 0.000 0.515 84 N N 0.197 118.896 118.700 -0.002 0.000 2.446 84 N HA -0.005 4.735 4.740 0.000 0.000 0.179 84 N C -0.177 175.332 175.510 -0.000 0.000 1.054 84 N CA 0.235 53.284 53.050 -0.002 0.000 0.905 84 N CB 0.857 39.343 38.487 -0.002 0.000 0.973 84 N HN 0.047 nan 8.380 nan 0.000 0.448 85 V N 3.395 123.308 119.914 -0.002 0.000 2.353 85 V HA 0.156 4.276 4.120 0.000 0.000 0.264 85 V C 1.224 177.305 176.094 -0.021 0.000 1.049 85 V CA -0.199 62.096 62.300 -0.009 0.000 0.896 85 V CB 0.740 32.560 31.823 -0.003 0.000 1.025 85 V HN 0.264 nan 8.190 nan 0.000 0.475 86 R N 3.433 123.911 120.500 -0.037 0.000 2.437 86 R HA 0.448 4.788 4.340 0.000 0.000 0.257 86 R C 0.161 176.431 176.300 -0.051 0.000 0.927 86 R CA -0.503 55.575 56.100 -0.037 0.000 1.078 86 R CB 0.776 31.055 30.300 -0.035 0.000 1.161 86 R HN 0.375 nan 8.270 nan 0.000 0.529 87 R N 0.840 121.299 120.500 -0.070 0.000 2.536 87 R HA 0.369 4.709 4.340 0.000 0.000 0.269 87 R C -1.812 174.446 176.300 -0.069 0.000 1.113 87 R CA -0.669 55.385 56.100 -0.077 0.000 0.948 87 R CB 2.699 32.921 30.300 -0.130 0.000 1.237 87 R HN -0.065 nan 8.270 nan 0.000 0.441 88 V N 3.681 123.566 119.914 -0.048 0.000 2.524 88 V HA 0.491 4.611 4.120 0.000 0.000 0.297 88 V C -0.698 175.377 176.094 -0.032 0.000 1.035 88 V CA -0.725 61.551 62.300 -0.040 0.000 0.867 88 V CB 1.857 33.653 31.823 -0.046 0.000 1.004 88 V HN 0.763 nan 8.190 nan 0.000 0.426 89 M N 7.150 126.740 119.600 -0.017 0.000 2.035 89 M HA 0.646 5.126 4.480 0.000 0.000 0.286 89 M C -1.675 174.628 176.300 0.006 0.000 0.907 89 M CA -0.077 55.223 55.300 0.001 0.000 0.935 89 M CB 1.488 34.105 32.600 0.029 0.000 1.557 89 M HN 0.317 nan 8.290 nan 0.000 0.426 90 V N 5.039 124.933 119.914 -0.032 0.000 2.439 90 V HA 0.725 4.845 4.120 0.000 0.000 0.282 90 V C -0.526 175.554 176.094 -0.023 0.000 1.039 90 V CA -0.680 61.588 62.300 -0.054 0.000 0.913 90 V CB 1.503 33.227 31.823 -0.164 0.000 0.983 90 V HN 0.635 nan 8.190 nan 0.000 0.460 91 V N 4.657 124.604 119.914 0.055 0.000 2.525 91 V HA 0.345 4.465 4.120 0.000 0.000 0.299 91 V C 0.122 176.356 176.094 0.232 0.000 1.034 91 V CA -1.224 61.145 62.300 0.113 0.000 0.863 91 V CB 1.881 33.781 31.823 0.128 0.000 0.999 91 V HN 0.808 nan 8.190 nan 0.000 0.423 92 K N 2.555 123.127 120.400 0.286 0.000 2.491 92 K HA 0.121 4.441 4.320 0.000 0.000 0.279 92 K C 0.488 177.196 176.600 0.181 0.000 1.026 92 K CA 0.103 56.603 56.287 0.356 0.000 1.070 92 K CB 0.344 32.994 32.500 0.249 0.000 0.887 92 K HN 0.727 nan 8.250 nan 0.000 0.481 93 S N 2.863 118.633 115.700 0.118 0.000 2.568 93 S HA 0.032 4.502 4.470 0.000 0.000 0.282 93 S C 0.057 174.704 174.600 0.078 0.000 1.338 93 S CA -0.292 57.967 58.200 0.099 0.000 1.045 93 S CB 0.770 64.005 63.200 0.059 0.000 0.873 93 S HN 0.431 nan 8.310 nan 0.000 0.516 94 Q N 0.483 120.340 119.800 0.095 0.000 2.456 94 Q HA 0.331 4.671 4.340 0.000 0.000 0.283 94 Q C -1.103 174.949 176.000 0.087 0.000 1.084 94 Q CA -0.954 54.898 55.803 0.082 0.000 0.801 94 Q CB 1.424 30.213 28.738 0.085 0.000 1.434 94 Q HN 0.484 nan 8.270 nan 0.000 0.419 95 E N 3.062 123.311 120.200 0.082 0.000 2.344 95 E HA 0.150 4.500 4.350 0.000 0.000 0.270 95 E C -2.047 174.615 176.600 0.104 0.000 1.021 95 E CA -1.375 55.073 56.400 0.080 0.000 0.887 95 E CB 0.185 29.928 29.700 0.072 0.000 0.997 95 E HN 0.370 nan 8.360 nan 0.000 0.429 96 P HA -0.007 nan 4.420 nan 0.000 0.267 96 P C -0.543 176.838 177.300 0.135 0.000 1.200 96 P CA 0.011 63.169 63.100 0.097 0.000 0.772 96 P CB 0.332 32.062 31.700 0.050 0.000 0.855 97 F N 3.375 123.332 119.950 0.011 0.000 2.334 97 F HA 0.286 4.813 4.527 0.000 0.000 0.343 97 F C 0.431 176.233 175.800 0.004 0.000 1.136 97 F CA -0.934 57.071 58.000 0.008 0.000 1.237 97 F CB -0.118 38.888 39.000 0.011 0.000 1.525 97 F HN 0.123 nan 8.300 nan 0.000 0.528 98 L N 3.655 124.750 121.223 -0.214 0.000 2.498 98 L HA 0.288 4.628 4.340 0.000 0.000 0.293 98 L C 0.351 177.078 176.870 -0.238 0.000 1.271 98 L CA 0.305 55.040 54.840 -0.175 0.000 0.831 98 L CB -0.017 41.940 42.059 -0.169 0.000 1.091 98 L HN 0.631 nan 8.230 nan 0.000 0.535 99 A N 1.325 124.087 122.820 -0.096 0.000 2.582 99 A HA 0.451 4.771 4.320 0.000 0.000 0.297 99 A C -0.030 177.541 177.584 -0.021 0.000 1.059 99 A CA -0.199 51.811 52.037 -0.044 0.000 0.705 99 A CB 1.102 20.150 19.000 0.080 0.000 1.279 99 A HN 0.787 nan 8.150 nan 0.000 0.404 100 N N -1.355 117.334 118.700 -0.018 0.000 2.758 100 N HA -0.044 4.696 4.740 0.000 0.000 0.248 100 N C -0.191 175.305 175.510 -0.024 0.000 1.076 100 N CA 1.827 54.870 53.050 -0.012 0.000 0.696 100 N CB -0.982 37.505 38.487 0.001 0.000 0.979 100 N HN 1.908 nan 8.380 nan 0.000 0.550 101 A N 0.000 122.796 122.820 -0.041 0.000 2.254 101 A HA 0.000 4.320 4.320 0.000 0.000 0.244 101 A CA 0.000 52.010 52.037 -0.044 0.000 0.836 101 A CB 0.000 18.963 19.000 -0.061 0.000 0.831 101 A HN 0.000 nan 8.150 nan 0.000 0.486