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 2uub_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 0.000 176.290 176.300 -0.017 0.000 1.140 1 M CA 0.000 55.320 55.300 0.033 0.000 0.988 1 M CB 0.000 32.609 32.600 0.015 0.000 1.302 2 R N 0.354 120.813 120.500 -0.068 0.000 2.739 2 R HA 0.634 4.974 4.340 0.000 0.000 0.271 2 R C -0.704 175.329 176.300 -0.445 0.000 1.010 2 R CA -1.080 54.849 56.100 -0.284 0.000 0.897 2 R CB 3.089 33.135 30.300 -0.424 0.000 1.236 2 R HN 0.619 nan 8.270 nan 0.000 0.466 3 R N 2.164 122.397 120.500 -0.445 0.000 2.204 3 R HA 0.265 4.605 4.340 0.000 0.000 0.341 3 R C -1.037 175.016 176.300 -0.411 0.000 1.035 3 R CA -0.055 55.856 56.100 -0.314 0.000 0.887 3 R CB 0.277 30.488 30.300 -0.147 0.000 1.114 3 R HN 0.463 nan 8.270 nan 0.000 0.473 4 Y N 1.346 121.637 120.300 -0.016 0.000 2.618 4 Y HA 0.338 4.888 4.550 0.000 0.000 0.326 4 Y C 0.106 175.975 175.900 -0.051 0.000 1.168 4 Y CA -0.767 57.324 58.100 -0.015 0.000 1.269 4 Y CB 1.319 39.767 38.460 -0.020 0.000 1.388 4 Y HN 0.413 nan 8.280 nan 0.000 0.528 5 E N 0.605 120.895 120.200 0.151 0.000 2.580 5 E HA 0.307 4.657 4.350 0.000 0.000 0.248 5 E C -1.663 174.932 176.600 -0.009 0.000 1.018 5 E CA -0.364 56.021 56.400 -0.026 0.000 0.775 5 E CB 1.537 31.332 29.700 0.159 0.000 1.378 5 E HN 0.245 nan 8.360 nan 0.000 0.401 6 V N 3.202 123.090 119.914 -0.044 0.000 2.479 6 V HA 0.039 4.159 4.120 0.000 0.000 0.281 6 V C 0.393 176.499 176.094 0.021 0.000 1.031 6 V CA -0.040 62.282 62.300 0.038 0.000 1.038 6 V CB 0.217 32.119 31.823 0.130 0.000 0.981 6 V HN 0.558 nan 8.190 nan 0.000 0.478 7 N N 5.462 124.212 118.700 0.083 0.000 2.408 7 N HA 0.575 5.315 4.740 0.000 0.000 0.280 7 N C -0.890 174.661 175.510 0.069 0.000 1.002 7 N CA -0.341 52.785 53.050 0.126 0.000 0.907 7 N CB 2.232 40.834 38.487 0.191 0.000 1.161 7 N HN 0.526 nan 8.380 nan 0.000 0.488 8 I N 2.177 122.760 120.570 0.023 0.000 2.478 8 I HA 0.268 4.438 4.170 0.000 0.000 0.287 8 I C -0.497 175.547 176.117 -0.121 0.000 1.042 8 I CA -0.897 60.395 61.300 -0.013 0.000 1.067 8 I CB 2.268 40.297 38.000 0.049 0.000 1.233 8 I HN -0.022 nan 8.210 nan 0.000 0.431 9 V N 7.226 127.018 119.914 -0.203 0.000 2.347 9 V HA 0.453 4.573 4.120 0.000 0.000 0.280 9 V C 0.186 176.149 176.094 -0.218 0.000 1.021 9 V CA -0.328 61.711 62.300 -0.435 0.000 0.847 9 V CB 1.675 33.167 31.823 -0.552 0.000 0.990 9 V HN 0.512 nan 8.190 nan 0.000 0.444 10 L N 3.051 124.190 121.223 -0.141 0.000 2.335 10 L HA 0.557 4.897 4.340 0.000 0.000 0.268 10 L C 0.617 177.481 176.870 -0.009 0.000 1.016 10 L CA -0.901 53.932 54.840 -0.010 0.000 0.805 10 L CB 1.301 43.431 42.059 0.118 0.000 1.311 10 L HN 0.557 nan 8.230 nan 0.000 0.456 11 N N 2.646 121.341 118.700 -0.007 0.000 2.411 11 N HA -0.002 4.738 4.740 0.000 0.000 0.261 11 N C -1.863 173.637 175.510 -0.018 0.000 1.248 11 N CA -0.868 52.170 53.050 -0.020 0.000 0.885 11 N CB 1.128 39.600 38.487 -0.025 0.000 1.062 11 N HN 0.312 nan 8.380 nan 0.000 0.471 12 P HA 0.034 nan 4.420 nan 0.000 0.245 12 P C -0.654 176.624 177.300 -0.036 0.000 1.212 12 P CA 0.512 63.615 63.100 0.005 0.000 0.774 12 P CB 0.287 32.007 31.700 0.032 0.000 0.999 13 N N 0.661 119.333 118.700 -0.046 0.000 2.699 13 N HA 0.249 4.989 4.740 0.000 0.000 0.317 13 N C -0.380 175.092 175.510 -0.064 0.000 1.661 13 N CA -0.113 52.908 53.050 -0.049 0.000 0.979 13 N CB 0.912 39.382 38.487 -0.029 0.000 1.329 13 N HN 0.219 nan 8.380 nan 0.000 0.497 14 L N 0.823 121.983 121.223 -0.105 0.000 2.329 14 L HA 0.363 4.703 4.340 0.000 0.000 0.279 14 L C 0.105 176.908 176.870 -0.111 0.000 1.014 14 L CA -1.137 53.641 54.840 -0.104 0.000 0.814 14 L CB 1.591 43.574 42.059 -0.127 0.000 1.257 14 L HN 0.174 nan 8.230 nan 0.000 0.424 15 D N 0.724 121.079 120.400 -0.075 0.000 2.344 15 D HA 0.028 4.668 4.640 0.000 0.000 0.244 15 D C 0.761 177.020 176.300 -0.069 0.000 1.134 15 D CA -0.513 53.449 54.000 -0.064 0.000 0.930 15 D CB 0.883 41.659 40.800 -0.040 0.000 1.175 15 D HN 0.376 nan 8.370 nan 0.000 0.437 16 Q N 0.956 120.722 119.800 -0.058 0.000 2.197 16 Q HA -0.237 4.103 4.340 0.000 0.000 0.211 16 Q C 1.786 177.767 176.000 -0.033 0.000 0.993 16 Q CA 2.323 58.098 55.803 -0.047 0.000 0.883 16 Q CB -0.473 28.250 28.738 -0.025 0.000 0.916 16 Q HN 0.610 nan 8.270 nan 0.000 0.418 17 S N -0.220 115.465 115.700 -0.026 0.000 2.355 17 S HA -0.184 4.286 4.470 0.000 0.000 0.222 17 S C 1.851 176.440 174.600 -0.018 0.000 1.031 17 S CA 1.302 59.492 58.200 -0.016 0.000 0.993 17 S CB -0.333 62.859 63.200 -0.014 0.000 0.859 17 S HN 0.466 nan 8.310 nan 0.000 0.453 18 Q N 0.977 120.759 119.800 -0.029 0.000 1.993 18 Q HA -0.034 4.306 4.340 0.000 0.000 0.202 18 Q C 2.330 178.310 176.000 -0.033 0.000 0.984 18 Q CA 1.327 57.112 55.803 -0.030 0.000 0.837 18 Q CB -0.490 28.224 28.738 -0.039 0.000 0.902 18 Q HN 0.433 nan 8.270 nan 0.000 0.423 19 L N 0.414 121.598 121.223 -0.064 0.000 2.089 19 L HA -0.269 4.071 4.340 0.000 0.000 0.213 19 L C 2.225 179.092 176.870 -0.004 0.000 1.079 19 L CA 1.496 56.290 54.840 -0.076 0.000 0.758 19 L CB -0.328 41.623 42.059 -0.179 0.000 0.891 19 L HN 0.256 nan 8.230 nan 0.000 0.433 20 A N -0.659 122.162 122.820 0.000 0.000 1.969 20 A HA -0.188 4.132 4.320 0.000 0.000 0.218 20 A C 2.095 179.695 177.584 0.027 0.000 1.169 20 A CA 1.585 53.637 52.037 0.026 0.000 0.635 20 A CB -0.630 18.381 19.000 0.018 0.000 0.810 20 A HN 0.462 nan 8.150 nan 0.000 0.445 21 L N -0.170 121.061 121.223 0.014 0.000 2.005 21 L HA -0.107 4.233 4.340 0.000 0.000 0.207 21 L C 2.269 179.153 176.870 0.024 0.000 1.072 21 L CA 2.135 56.984 54.840 0.015 0.000 0.744 21 L CB -0.582 41.481 42.059 0.006 0.000 0.895 21 L HN 0.319 nan 8.230 nan 0.000 0.433 22 E N -0.046 120.169 120.200 0.026 0.000 2.118 22 E HA -0.294 4.056 4.350 0.000 0.000 0.195 22 E C 2.164 178.802 176.600 0.063 0.000 0.992 22 E CA 1.249 57.672 56.400 0.038 0.000 0.804 22 E CB -0.286 29.436 29.700 0.036 0.000 0.741 22 E HN 0.494 nan 8.360 nan 0.000 0.458 23 K N 0.888 121.335 120.400 0.080 0.000 2.362 23 K HA -0.161 4.159 4.320 0.000 0.000 0.200 23 K C 1.748 178.398 176.600 0.083 0.000 1.046 23 K CA 1.295 57.653 56.287 0.118 0.000 0.952 23 K CB 0.227 32.813 32.500 0.142 0.000 0.753 23 K HN 0.048 nan 8.250 nan 0.000 0.466 24 E N -0.218 120.011 120.200 0.049 0.000 2.290 24 E HA -0.010 4.340 4.350 0.000 0.000 0.197 24 E C 1.605 178.212 176.600 0.011 0.000 0.948 24 E CA 0.376 56.791 56.400 0.025 0.000 0.895 24 E CB -0.378 29.334 29.700 0.020 0.000 0.865 24 E HN 0.247 nan 8.360 nan 0.000 0.486 25 I N 1.092 121.673 120.570 0.019 0.000 2.286 25 I HA -0.220 3.950 4.170 0.000 0.000 0.248 25 I C 2.218 178.341 176.117 0.011 0.000 1.115 25 I CA 1.105 62.414 61.300 0.015 0.000 1.392 25 I CB -0.338 37.674 38.000 0.021 0.000 1.065 25 I HN 0.138 nan 8.210 nan 0.000 0.418 26 I N 0.200 120.778 120.570 0.014 0.000 2.142 26 I HA -0.288 3.882 4.170 0.000 0.000 0.240 26 I C 2.685 178.755 176.117 -0.078 0.000 1.078 26 I CA 1.277 62.573 61.300 -0.007 0.000 1.343 26 I CB -0.545 37.480 38.000 0.043 0.000 1.046 26 I HN 0.285 nan 8.210 nan 0.000 0.405 27 Q N 0.432 120.176 119.800 -0.093 0.000 2.152 27 Q HA -0.260 4.080 4.340 0.000 0.000 0.206 27 Q C 2.244 178.200 176.000 -0.073 0.000 0.985 27 Q CA 1.552 57.281 55.803 -0.124 0.000 0.863 27 Q CB -0.468 28.223 28.738 -0.078 0.000 0.904 27 Q HN 0.492 nan 8.270 nan 0.000 0.422 28 R N 0.222 120.700 120.500 -0.037 0.000 2.082 28 R HA -0.138 4.202 4.340 0.000 0.000 0.234 28 R C 2.221 178.516 176.300 -0.008 0.000 1.136 28 R CA 1.512 57.599 56.100 -0.022 0.000 0.935 28 R CB -0.281 30.013 30.300 -0.010 0.000 0.842 28 R HN 0.233 nan 8.270 nan 0.000 0.430 29 A N 0.982 123.817 122.820 0.024 0.000 1.940 29 A HA -0.141 4.179 4.320 0.000 0.000 0.219 29 A C 2.230 179.901 177.584 0.145 0.000 1.176 29 A CA 1.292 53.398 52.037 0.115 0.000 0.631 29 A CB -0.596 18.489 19.000 0.143 0.000 0.814 29 A HN 0.370 nan 8.150 nan 0.000 0.446 30 L N -0.784 120.454 121.223 0.025 0.000 2.079 30 L HA -0.246 4.094 4.340 0.000 0.000 0.210 30 L C 2.648 179.528 176.870 0.017 0.000 1.081 30 L CA 1.810 56.645 54.840 -0.008 0.000 0.752 30 L CB -0.579 41.399 42.059 -0.134 0.000 0.896 30 L HN 0.498 nan 8.230 nan 0.000 0.433 31 E N 0.186 120.378 120.200 -0.013 0.000 2.046 31 E HA -0.168 4.182 4.350 0.000 0.000 0.190 31 E C 1.747 178.322 176.600 -0.042 0.000 0.982 31 E CA 1.149 57.534 56.400 -0.026 0.000 0.800 31 E CB -0.189 29.488 29.700 -0.038 0.000 0.756 31 E HN 0.606 nan 8.360 nan 0.000 0.449 32 N N -0.494 118.161 118.700 -0.074 0.000 2.588 32 N HA -0.165 4.575 4.740 0.000 0.000 0.190 32 N C 0.699 175.952 175.510 -0.429 0.000 1.094 32 N CA 0.750 53.660 53.050 -0.232 0.000 0.921 32 N CB 0.049 38.371 38.487 -0.276 0.000 0.959 32 N HN 0.215 nan 8.380 nan 0.000 0.448 33 Y N -1.630 118.649 120.300 -0.035 0.000 2.471 33 Y HA 0.299 4.849 4.550 0.000 0.000 0.249 33 Y C 1.460 177.346 175.900 -0.024 0.000 1.116 33 Y CA -0.077 58.004 58.100 -0.032 0.000 1.240 33 Y CB 1.502 39.937 38.460 -0.042 0.000 1.251 33 Y HN 0.012 nan 8.280 nan 0.000 0.527 34 G N 0.463 109.312 108.800 0.082 0.000 2.143 34 G HA2 -0.082 3.878 3.960 0.000 0.000 0.175 34 G HA3 -0.082 3.878 3.960 0.000 0.000 0.175 34 G C 0.183 175.114 174.900 0.053 0.000 1.004 34 G CA -0.245 44.887 45.100 0.054 0.000 0.671 34 G HN 0.506 nan 8.290 nan 0.000 0.512 35 A N -0.162 122.686 122.820 0.047 0.000 2.332 35 A HA 0.818 5.138 4.320 0.000 0.000 0.258 35 A C 0.708 178.291 177.584 -0.002 0.000 1.087 35 A CA 0.395 52.447 52.037 0.023 0.000 0.802 35 A CB 0.557 19.551 19.000 -0.010 0.000 1.042 35 A HN 0.789 nan 8.150 nan 0.000 0.489 36 R N 1.807 122.302 120.500 -0.008 0.000 2.625 36 R HA 0.398 4.738 4.340 0.000 0.000 0.286 36 R C -1.548 174.735 176.300 -0.029 0.000 1.406 36 R CA -0.417 55.672 56.100 -0.017 0.000 1.052 36 R CB 0.994 31.292 30.300 -0.004 0.000 1.203 36 R HN 0.580 nan 8.270 nan 0.000 0.502 37 V N 4.143 124.027 119.914 -0.050 0.000 2.584 37 V HA -0.072 4.048 4.120 0.000 0.000 0.303 37 V C 1.056 177.139 176.094 -0.017 0.000 1.035 37 V CA 0.941 63.213 62.300 -0.046 0.000 1.172 37 V CB 0.957 32.747 31.823 -0.055 0.000 0.896 37 V HN 0.840 nan 8.190 nan 0.000 0.486 38 E N 3.298 123.488 120.200 -0.018 0.000 2.511 38 E HA 0.192 4.542 4.350 0.000 0.000 0.209 38 E C 0.039 176.655 176.600 0.027 0.000 0.986 38 E CA 0.004 56.405 56.400 0.002 0.000 0.974 38 E CB 0.533 30.230 29.700 -0.004 0.000 1.030 38 E HN 0.883 nan 8.360 nan 0.000 0.490 39 K N -1.203 119.214 120.400 0.028 0.000 2.806 39 K HA 0.238 4.558 4.320 0.000 0.000 0.293 39 K C -1.690 174.970 176.600 0.100 0.000 1.135 39 K CA -0.573 55.765 56.287 0.084 0.000 0.960 39 K CB 0.765 33.348 32.500 0.138 0.000 1.374 39 K HN -0.078 nan 8.250 nan 0.000 0.400 40 V N 1.291 121.307 119.914 0.169 0.000 2.769 40 V HA 0.531 4.651 4.120 0.000 0.000 0.312 40 V C -0.910 175.319 176.094 0.226 0.000 1.058 40 V CA -0.223 62.200 62.300 0.204 0.000 0.952 40 V CB 1.790 33.765 31.823 0.253 0.000 1.019 40 V HN 0.900 nan 8.190 nan 0.000 0.445 41 E N 3.551 123.888 120.200 0.229 0.000 3.935 41 E HA 0.165 4.515 4.350 0.000 0.000 0.226 41 E C -0.674 175.963 176.600 0.063 0.000 1.220 41 E CA -0.080 56.437 56.400 0.195 0.000 1.226 41 E CB 0.921 30.797 29.700 0.293 0.000 1.237 41 E HN 0.790 nan 8.360 nan 0.000 0.417 42 E N 3.079 123.289 120.200 0.017 0.000 1.855 42 E HA -0.051 4.299 4.350 0.000 0.000 0.259 42 E C 0.889 177.437 176.600 -0.087 0.000 1.229 42 E CA -0.152 56.212 56.400 -0.060 0.000 1.042 42 E CB 0.168 29.874 29.700 0.009 0.000 1.079 42 E HN 0.352 nan 8.360 nan 0.000 0.434 43 L N 3.215 124.373 121.223 -0.108 0.000 2.700 43 L HA 0.007 4.347 4.340 0.000 0.000 0.240 43 L C 1.129 177.922 176.870 -0.129 0.000 1.162 43 L CA 1.765 56.538 54.840 -0.111 0.000 0.874 43 L CB -1.831 40.144 42.059 -0.140 0.000 1.001 43 L HN 0.829 nan 8.230 nan 0.000 0.447 44 G N 0.022 108.670 108.800 -0.253 0.000 2.553 44 G HA2 -0.284 3.676 3.960 0.000 0.000 0.242 44 G HA3 -0.284 3.676 3.960 0.000 0.000 0.242 44 G C -0.328 174.455 174.900 -0.196 0.000 1.277 44 G CA 0.038 45.017 45.100 -0.202 0.000 0.910 44 G HN 0.334 nan 8.290 nan 0.000 0.576 45 L N -1.303 120.039 121.223 0.197 0.000 2.331 45 L HA 1.002 5.342 4.340 0.000 0.000 0.275 45 L C 0.270 177.243 176.870 0.171 0.000 1.022 45 L CA -0.936 54.076 54.840 0.287 0.000 0.812 45 L CB 1.709 43.992 42.059 0.374 0.000 1.257 45 L HN 1.104 nan 8.230 nan 0.000 0.435 46 R N 0.676 121.302 120.500 0.209 0.000 2.836 46 R HA 0.607 4.947 4.340 0.000 0.000 0.269 46 R C -0.988 175.375 176.300 0.105 0.000 1.010 46 R CA -0.966 55.181 56.100 0.079 0.000 0.930 46 R CB 1.561 31.800 30.300 -0.101 0.000 1.218 46 R HN 0.762 nan 8.270 nan 0.000 0.473 47 R N 3.432 123.953 120.500 0.036 0.000 2.296 47 R HA 0.216 4.556 4.340 0.000 0.000 0.323 47 R C -0.034 176.275 176.300 0.015 0.000 1.067 47 R CA -0.222 55.895 56.100 0.028 0.000 0.946 47 R CB -0.502 29.803 30.300 0.009 0.000 0.991 47 R HN 0.447 nan 8.270 nan 0.000 0.448 48 L N 1.500 122.729 121.223 0.010 0.000 2.473 48 L HA 0.114 4.454 4.340 0.000 0.000 0.268 48 L C 1.570 178.398 176.870 -0.070 0.000 1.215 48 L CA -0.082 54.724 54.840 -0.058 0.000 0.823 48 L CB 0.478 42.438 42.059 -0.166 0.000 1.099 48 L HN 0.685 nan 8.230 nan 0.000 0.483 49 A N 1.905 124.677 122.820 -0.080 0.000 2.169 49 A HA 0.067 4.387 4.320 0.000 0.000 0.212 49 A C 0.063 177.744 177.584 0.162 0.000 1.153 49 A CA 0.737 52.810 52.037 0.060 0.000 0.756 49 A CB -0.279 18.813 19.000 0.153 0.000 0.813 49 A HN 0.694 nan 8.150 nan 0.000 0.471 50 Y N -3.799 116.525 120.300 0.039 0.000 2.592 50 Y HA 0.607 5.157 4.550 0.000 0.000 0.334 50 Y C -3.275 172.646 175.900 0.034 0.000 1.136 50 Y CA -3.412 54.706 58.100 0.031 0.000 1.042 50 Y CB 0.404 38.879 38.460 0.026 0.000 1.325 50 Y HN -0.122 nan 8.280 nan 0.000 0.457 51 P HA 0.200 nan 4.420 nan 0.000 0.263 51 P C -0.626 176.707 177.300 0.054 0.000 1.195 51 P CA 0.659 63.784 63.100 0.042 0.000 0.762 51 P CB 1.165 32.909 31.700 0.074 0.000 0.799 52 I N 2.387 122.929 120.570 -0.046 0.000 2.406 52 I HA 0.339 4.509 4.170 0.000 0.000 0.290 52 I C 0.848 176.963 176.117 -0.003 0.000 0.999 52 I CA -0.747 60.542 61.300 -0.017 0.000 1.124 52 I CB 1.524 39.458 38.000 -0.110 0.000 1.289 52 I HN 0.491 nan 8.210 nan 0.000 0.441 53 A N 5.593 128.427 122.820 0.024 0.000 2.816 53 A HA -0.256 4.064 4.320 0.000 0.000 0.270 53 A C 1.129 178.720 177.584 0.012 0.000 1.413 53 A CA 1.394 53.438 52.037 0.013 0.000 0.866 53 A CB -1.262 17.735 19.000 -0.004 0.000 1.032 53 A HN 0.831 nan 8.150 nan 0.000 0.642 54 K N -2.179 118.233 120.400 0.021 0.000 3.533 54 K HA -0.133 4.187 4.320 0.000 0.000 0.289 54 K C -0.606 176.000 176.600 0.011 0.000 1.317 54 K CA 1.423 57.722 56.287 0.019 0.000 0.967 54 K CB -2.066 30.443 32.500 0.015 0.000 1.323 54 K HN 0.865 nan 8.250 nan 0.000 0.477 55 D N 1.169 121.569 120.400 -0.000 0.000 2.185 55 D HA 0.216 4.856 4.640 0.000 0.000 0.247 55 D C -1.510 174.783 176.300 -0.013 0.000 1.027 55 D CA -1.362 52.635 54.000 -0.005 0.000 0.861 55 D CB 1.825 42.618 40.800 -0.010 0.000 1.202 55 D HN -0.132 nan 8.370 nan 0.000 0.453 56 P HA 0.010 nan 4.420 nan 0.000 0.249 56 P C -0.135 177.162 177.300 -0.004 0.000 1.229 56 P CA 0.518 63.615 63.100 -0.005 0.000 0.788 56 P CB 1.163 32.868 31.700 0.008 0.000 1.072 57 Q N -0.991 118.812 119.800 0.005 0.000 2.495 57 Q HA 0.686 5.026 4.340 0.000 0.000 0.287 57 Q C -0.618 175.402 176.000 0.033 0.000 1.078 57 Q CA -0.919 54.907 55.803 0.038 0.000 0.793 57 Q CB 2.655 31.426 28.738 0.056 0.000 1.459 57 Q HN -0.024 nan 8.270 nan 0.000 0.422 58 G N 0.150 109.005 108.800 0.091 0.000 2.706 58 G HA2 0.425 4.385 3.960 0.000 0.000 0.297 58 G HA3 0.425 4.385 3.960 0.000 0.000 0.297 58 G C -2.363 172.575 174.900 0.063 0.000 1.403 58 G CA -0.351 44.736 45.100 -0.021 0.000 0.954 58 G HN 0.401 nan 8.290 nan 0.000 0.500 59 Y N 1.355 121.558 120.300 -0.162 0.000 2.341 59 Y HA 0.669 5.219 4.550 0.000 0.000 0.340 59 Y C -0.855 174.936 175.900 -0.181 0.000 0.997 59 Y CA -1.305 56.765 58.100 -0.051 0.000 1.149 59 Y CB 0.572 39.011 38.460 -0.035 0.000 1.171 59 Y HN 0.308 nan 8.280 nan 0.000 0.494 60 F N 5.984 125.697 119.950 -0.395 0.000 2.422 60 F HA 0.610 5.137 4.527 0.000 0.000 0.333 60 F C -0.608 174.972 175.800 -0.367 0.000 1.095 60 F CA -0.680 57.146 58.000 -0.289 0.000 1.038 60 F CB 1.057 39.942 39.000 -0.192 0.000 1.156 60 F HN 0.226 nan 8.300 nan 0.000 0.483 61 L N 1.406 122.585 121.223 -0.073 0.000 2.371 61 L HA 0.516 4.856 4.340 0.000 0.000 0.262 61 L C -1.705 175.061 176.870 -0.173 0.000 1.006 61 L CA -0.854 53.860 54.840 -0.210 0.000 0.818 61 L CB 2.690 44.570 42.059 -0.298 0.000 1.354 61 L HN 0.709 nan 8.230 nan 0.000 0.415 62 W N 2.367 123.341 121.300 -0.544 0.000 2.934 62 W HA 0.538 5.198 4.660 0.000 0.000 0.333 62 W C -1.871 174.411 176.519 -0.395 0.000 1.035 62 W CA -0.508 56.606 57.345 -0.385 0.000 1.256 62 W CB 0.956 30.319 29.460 -0.162 0.000 1.306 62 W HN 0.190 nan 8.180 nan 0.000 0.430 63 Y N 3.161 123.118 120.300 -0.572 0.000 2.446 63 Y HA 0.388 4.938 4.550 0.000 0.000 0.338 63 Y C 0.566 175.895 175.900 -0.952 0.000 1.055 63 Y CA -1.166 56.585 58.100 -0.582 0.000 1.101 63 Y CB 2.040 40.336 38.460 -0.273 0.000 1.221 63 Y HN 0.449 nan 8.280 nan 0.000 0.460 64 Q N 2.900 122.360 119.800 -0.567 0.000 2.628 64 Q HA 0.398 4.738 4.340 0.000 0.000 0.397 64 Q C -0.686 175.214 176.000 -0.167 0.000 0.916 64 Q CA -0.443 55.077 55.803 -0.472 0.000 1.071 64 Q CB 0.407 28.881 28.738 -0.440 0.000 1.367 64 Q HN 0.750 nan 8.270 nan 0.000 0.404 65 V N -1.260 118.598 119.914 -0.094 0.000 3.766 65 V HA 0.345 4.465 4.120 0.000 0.000 0.286 65 V C -0.202 175.898 176.094 0.009 0.000 1.055 65 V CA -0.203 62.079 62.300 -0.029 0.000 1.060 65 V CB 1.255 33.072 31.823 -0.011 0.000 1.210 65 V HN 0.612 nan 8.190 nan 0.000 0.457 66 E N 0.995 121.214 120.200 0.032 0.000 2.317 66 E HA 0.591 4.941 4.350 0.000 0.000 0.270 66 E C -0.879 175.769 176.600 0.081 0.000 0.899 66 E CA -0.692 55.729 56.400 0.035 0.000 0.814 66 E CB 1.460 31.158 29.700 -0.005 0.000 1.296 66 E HN 0.935 nan 8.360 nan 0.000 0.404 67 M N 1.754 121.457 119.600 0.172 0.000 2.744 67 M HA 0.708 5.188 4.480 0.000 0.000 0.283 67 M C -2.748 173.668 176.300 0.192 0.000 1.275 67 M CA -2.288 53.109 55.300 0.161 0.000 0.796 67 M CB 2.329 35.017 32.600 0.147 0.000 1.739 67 M HN 0.026 nan 8.290 nan 0.000 0.454 68 P HA 0.190 nan 4.420 nan 0.000 0.280 68 P C -0.714 176.666 177.300 0.132 0.000 1.300 68 P CA 0.118 63.289 63.100 0.117 0.000 0.785 68 P CB 0.789 32.537 31.700 0.079 0.000 0.874 69 E N 2.721 123.034 120.200 0.189 0.000 2.108 69 E HA -0.285 4.065 4.350 0.000 0.000 0.203 69 E C 1.402 178.029 176.600 0.046 0.000 1.022 69 E CA 2.047 58.558 56.400 0.185 0.000 0.823 69 E CB -0.843 28.984 29.700 0.212 0.000 0.744 69 E HN 0.570 nan 8.360 nan 0.000 0.456 70 D N 0.156 120.586 120.400 0.049 0.000 2.389 70 D HA -0.202 4.438 4.640 0.000 0.000 0.221 70 D C 1.264 177.570 176.300 0.011 0.000 0.974 70 D CA 0.755 54.771 54.000 0.026 0.000 0.923 70 D CB 0.010 40.832 40.800 0.036 0.000 0.892 70 D HN 0.172 nan 8.370 nan 0.000 0.518 71 R N 0.008 120.507 120.500 -0.001 0.000 2.316 71 R HA 0.147 4.487 4.340 0.000 0.000 0.201 71 R C 2.500 178.702 176.300 -0.165 0.000 0.888 71 R CA 0.076 56.170 56.100 -0.011 0.000 1.041 71 R CB -0.343 30.024 30.300 0.112 0.000 1.115 71 R HN 0.099 nan 8.270 nan 0.000 0.559 72 V N 2.825 122.601 119.914 -0.229 0.000 2.250 72 V HA -0.352 3.768 4.120 0.000 0.000 0.253 72 V C 2.040 177.953 176.094 -0.301 0.000 1.065 72 V CA 2.153 64.231 62.300 -0.371 0.000 1.039 72 V CB -0.587 30.860 31.823 -0.626 0.000 0.647 72 V HN 0.323 nan 8.190 nan 0.000 0.446 73 N N -0.451 118.117 118.700 -0.220 0.000 2.166 73 N HA -0.176 4.564 4.740 0.000 0.000 0.186 73 N C 1.732 177.127 175.510 -0.192 0.000 1.019 73 N CA 1.532 54.480 53.050 -0.169 0.000 0.856 73 N CB -0.386 38.037 38.487 -0.106 0.000 0.993 73 N HN 0.548 nan 8.380 nan 0.000 0.426 74 D N 1.019 121.284 120.400 -0.224 0.000 2.149 74 D HA -0.074 4.566 4.640 0.000 0.000 0.201 74 D C 2.072 178.018 176.300 -0.590 0.000 0.972 74 D CA 0.207 54.044 54.000 -0.272 0.000 0.835 74 D CB 0.217 40.933 40.800 -0.140 0.000 0.966 74 D HN 0.200 nan 8.370 nan 0.000 0.476 75 L N 0.536 121.273 121.223 -0.808 0.000 1.988 75 L HA -0.140 4.200 4.340 0.000 0.000 0.207 75 L C 2.450 179.062 176.870 -0.431 0.000 1.071 75 L CA 1.516 55.788 54.840 -0.946 0.000 0.744 75 L CB -0.381 41.299 42.059 -0.632 0.000 0.893 75 L HN -0.060 nan 8.230 nan 0.000 0.433 76 A N 0.128 122.771 122.820 -0.295 0.000 1.917 76 A HA -0.292 4.028 4.320 0.000 0.000 0.219 76 A C 2.396 179.902 177.584 -0.131 0.000 1.182 76 A CA 1.941 53.876 52.037 -0.170 0.000 0.633 76 A CB -0.809 18.105 19.000 -0.143 0.000 0.819 76 A HN 0.493 nan 8.150 nan 0.000 0.448 77 R N -0.060 120.353 120.500 -0.145 0.000 2.152 77 R HA -0.171 4.169 4.340 0.000 0.000 0.232 77 R C 1.905 178.162 176.300 -0.072 0.000 1.117 77 R CA 2.014 58.059 56.100 -0.092 0.000 0.981 77 R CB -0.338 29.912 30.300 -0.085 0.000 0.870 77 R HN 0.615 nan 8.270 nan 0.000 0.451 78 E N 0.704 120.842 120.200 -0.104 0.000 2.016 78 E HA -0.098 4.252 4.350 0.000 0.000 0.190 78 E C 2.166 178.755 176.600 -0.018 0.000 0.985 78 E CA 1.350 57.729 56.400 -0.036 0.000 0.802 78 E CB -0.458 29.238 29.700 -0.008 0.000 0.762 78 E HN 0.359 nan 8.360 nan 0.000 0.448 79 L N 0.332 121.534 121.223 -0.035 0.000 2.197 79 L HA -0.222 4.118 4.340 0.000 0.000 0.215 79 L C 2.572 179.440 176.870 -0.003 0.000 1.095 79 L CA 1.468 56.303 54.840 -0.008 0.000 0.764 79 L CB -0.482 41.571 42.059 -0.010 0.000 0.897 79 L HN 0.098 nan 8.230 nan 0.000 0.436 80 R N -0.009 120.481 120.500 -0.015 0.000 2.115 80 R HA -0.057 4.283 4.340 0.000 0.000 0.226 80 R C 2.294 178.592 176.300 -0.003 0.000 1.100 80 R CA 1.038 57.131 56.100 -0.010 0.000 0.980 80 R CB -0.340 29.949 30.300 -0.017 0.000 0.875 80 R HN 0.335 nan 8.270 nan 0.000 0.445 81 I N 1.139 121.709 120.570 -0.001 0.000 2.113 81 I HA -0.286 3.884 4.170 0.000 0.000 0.242 81 I C 0.728 176.848 176.117 0.005 0.000 1.064 81 I CA 1.091 62.393 61.300 0.004 0.000 1.320 81 I CB -0.382 37.623 38.000 0.009 0.000 1.028 81 I HN 0.062 nan 8.210 nan 0.000 0.406 82 R N 2.248 122.753 120.500 0.008 0.000 2.481 82 R HA -0.125 4.215 4.340 0.000 0.000 0.291 82 R C 0.501 176.803 176.300 0.004 0.000 0.934 82 R CA 0.557 56.662 56.100 0.008 0.000 1.116 82 R CB -0.201 30.107 30.300 0.013 0.000 0.895 82 R HN 0.354 nan 8.270 nan 0.000 0.410 83 D N 1.634 122.035 120.400 0.002 0.000 2.144 83 D HA -0.123 4.517 4.640 0.000 0.000 0.199 83 D C 1.155 177.453 176.300 -0.003 0.000 0.984 83 D CA 1.086 55.085 54.000 -0.001 0.000 0.834 83 D CB 0.120 40.919 40.800 -0.001 0.000 0.955 83 D HN 0.482 nan 8.370 nan 0.000 0.465 84 N N 0.148 118.846 118.700 -0.002 0.000 2.512 84 N HA -0.051 4.689 4.740 0.000 0.000 0.183 84 N C -0.243 175.264 175.510 -0.005 0.000 1.073 84 N CA 0.247 53.294 53.050 -0.005 0.000 0.911 84 N CB 0.523 39.008 38.487 -0.003 0.000 0.964 84 N HN 0.083 nan 8.380 nan 0.000 0.447 85 V N 3.047 122.960 119.914 -0.002 0.000 2.368 85 V HA 0.140 4.260 4.120 0.000 0.000 0.266 85 V C 1.325 177.409 176.094 -0.016 0.000 1.045 85 V CA -0.211 62.086 62.300 -0.005 0.000 0.899 85 V CB 1.075 32.901 31.823 0.006 0.000 1.006 85 V HN 0.263 nan 8.190 nan 0.000 0.470 86 R N 3.778 124.257 120.500 -0.035 0.000 2.335 86 R HA 0.402 4.742 4.340 0.000 0.000 0.210 86 R C 0.282 176.562 176.300 -0.033 0.000 0.892 86 R CA -0.353 55.727 56.100 -0.033 0.000 1.048 86 R CB 0.782 31.056 30.300 -0.043 0.000 1.067 86 R HN 0.372 nan 8.270 nan 0.000 0.524 87 R N 1.138 121.610 120.500 -0.047 0.000 2.515 87 R HA 0.385 4.725 4.340 0.000 0.000 0.278 87 R C -1.733 174.556 176.300 -0.019 0.000 1.107 87 R CA -0.612 55.470 56.100 -0.030 0.000 0.945 87 R CB 2.830 33.099 30.300 -0.051 0.000 1.219 87 R HN -0.104 nan 8.270 nan 0.000 0.434 88 V N 4.008 123.923 119.914 0.002 0.000 2.482 88 V HA 0.504 4.624 4.120 0.000 0.000 0.295 88 V C -0.311 175.794 176.094 0.018 0.000 1.026 88 V CA -0.629 61.677 62.300 0.010 0.000 0.856 88 V CB 1.962 33.783 31.823 -0.003 0.000 1.001 88 V HN 0.723 nan 8.190 nan 0.000 0.424 89 M N 6.126 125.750 119.600 0.039 0.000 2.067 89 M HA 0.611 5.091 4.480 0.000 0.000 0.286 89 M C -1.737 174.597 176.300 0.057 0.000 0.922 89 M CA -0.351 54.978 55.300 0.048 0.000 0.937 89 M CB 1.558 34.202 32.600 0.073 0.000 1.550 89 M HN 0.424 nan 8.290 nan 0.000 0.433 90 V N 5.084 125.012 119.914 0.023 0.000 2.509 90 V HA 0.570 4.690 4.120 0.000 0.000 0.284 90 V C -0.380 175.755 176.094 0.069 0.000 1.047 90 V CA -0.517 61.797 62.300 0.023 0.000 0.952 90 V CB 1.591 33.369 31.823 -0.076 0.000 0.988 90 V HN 0.660 nan 8.190 nan 0.000 0.469 91 V N 4.683 124.681 119.914 0.140 0.000 2.686 91 V HA 0.339 4.459 4.120 0.000 0.000 0.306 91 V C -0.024 176.218 176.094 0.246 0.000 1.065 91 V CA -1.184 61.219 62.300 0.171 0.000 0.894 91 V CB 2.214 34.128 31.823 0.153 0.000 1.004 91 V HN 0.817 nan 8.190 nan 0.000 0.424 92 K N 2.676 123.228 120.400 0.253 0.000 2.436 92 K HA 0.203 4.523 4.320 0.000 0.000 0.282 92 K C 0.440 177.085 176.600 0.075 0.000 1.044 92 K CA 0.025 56.411 56.287 0.165 0.000 1.028 92 K CB 0.461 33.027 32.500 0.109 0.000 0.919 92 K HN 0.692 nan 8.250 nan 0.000 0.474 93 S N 2.773 118.484 115.700 0.020 0.000 2.558 93 S HA -0.025 4.445 4.470 0.000 0.000 0.287 93 S C 0.087 174.710 174.600 0.038 0.000 1.321 93 S CA 0.015 58.245 58.200 0.051 0.000 1.048 93 S CB 0.516 63.731 63.200 0.025 0.000 0.844 93 S HN 0.430 nan 8.310 nan 0.000 0.512 94 Q N 0.590 120.430 119.800 0.067 0.000 2.456 94 Q HA 0.296 4.636 4.340 0.000 0.000 0.283 94 Q C -1.204 174.838 176.000 0.069 0.000 1.084 94 Q CA -0.992 54.846 55.803 0.059 0.000 0.801 94 Q CB 1.401 30.177 28.738 0.063 0.000 1.434 94 Q HN 0.481 nan 8.270 nan 0.000 0.419 95 E N 3.369 123.609 120.200 0.067 0.000 2.324 95 E HA 0.130 4.480 4.350 0.000 0.000 0.271 95 E C -2.058 174.597 176.600 0.092 0.000 1.028 95 E CA -1.407 55.033 56.400 0.068 0.000 0.890 95 E CB 0.016 29.753 29.700 0.062 0.000 1.004 95 E HN 0.341 nan 8.360 nan 0.000 0.431 96 P HA -0.059 nan 4.420 nan 0.000 0.264 96 P C -0.571 176.798 177.300 0.115 0.000 1.179 96 P CA 0.143 63.291 63.100 0.080 0.000 0.763 96 P CB 0.277 31.997 31.700 0.033 0.000 0.806 97 F N 3.734 123.683 119.950 -0.001 0.000 2.325 97 F HA 0.304 4.831 4.527 0.000 0.000 0.369 97 F C 0.242 176.038 175.800 -0.006 0.000 1.095 97 F CA -0.933 57.066 58.000 -0.002 0.000 1.082 97 F CB 0.313 39.313 39.000 0.000 0.000 1.289 97 F HN 0.135 nan 8.300 nan 0.000 0.462 98 L N 4.747 125.756 121.223 -0.357 0.000 2.474 98 L HA 0.602 4.942 4.340 0.000 0.000 0.259 98 L C 0.214 176.911 176.870 -0.289 0.000 1.232 98 L CA -0.364 54.326 54.840 -0.250 0.000 0.821 98 L CB 0.465 42.395 42.059 -0.215 0.000 1.108 98 L HN 0.727 nan 8.230 nan 0.000 0.495 99 A N 0.461 123.207 122.820 -0.123 0.000 2.599 99 A HA 0.361 4.681 4.320 0.000 0.000 0.294 99 A C -0.133 177.430 177.584 -0.035 0.000 1.055 99 A CA -0.494 51.511 52.037 -0.054 0.000 0.683 99 A CB 0.877 19.910 19.000 0.054 0.000 1.278 99 A HN 0.729 nan 8.150 nan 0.000 0.412 100 N N -1.311 117.376 118.700 -0.023 0.000 2.702 100 N HA -0.090 4.650 4.740 0.000 0.000 0.255 100 N C -0.027 175.465 175.510 -0.030 0.000 0.983 100 N CA 1.593 54.632 53.050 -0.019 0.000 0.768 100 N CB -0.646 37.837 38.487 -0.007 0.000 0.918 100 N HN 1.633 nan 8.380 nan 0.000 0.540 101 A N 0.000 122.792 122.820 -0.046 0.000 2.254 101 A HA 0.000 4.320 4.320 0.000 0.000 0.244 101 A CA 0.000 52.007 52.037 -0.050 0.000 0.836 101 A CB 0.000 18.959 19.000 -0.068 0.000 0.831 101 A HN 0.000 nan 8.150 nan 0.000 0.486