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 3lo3_1_P DATA FIRST_RESID -1 DATA SEQUENCE SNATAYIIVG LTPKDAEKLQ QYGARVASTL AKYSGEVLVK GSVEQLHGKF DATA SEQUENCE EHKAQVILEF PSREDAYNWY HSEEYQALIS TRDLGXDSQF QLIG 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 S HA 0.000 nan 4.470 nan 0.000 0.327 -1 S C 0.000 174.612 174.600 0.019 0.000 1.055 -1 S CA 0.000 58.210 58.200 0.016 0.000 1.107 -1 S CB 0.000 63.212 63.200 0.020 0.000 0.593 0 N N 0.762 119.474 118.700 0.020 0.000 2.405 0 N HA 0.613 5.354 4.740 0.000 0.000 0.269 0 N C -0.272 175.257 175.510 0.032 0.000 1.249 0 N CA -0.702 52.362 53.050 0.023 0.000 0.974 0 N CB 0.745 39.243 38.487 0.018 0.000 1.204 0 N HN 0.980 nan 8.380 nan 0.000 0.565 1 A N 0.351 123.193 122.820 0.037 0.000 3.000 1 A HA 0.334 4.654 4.320 0.000 0.000 0.315 1 A C -0.072 177.545 177.584 0.055 0.000 1.434 1 A CA -0.757 51.312 52.037 0.053 0.000 1.108 1 A CB -1.386 17.644 19.000 0.050 0.000 1.171 1 A HN 0.643 nan 8.150 nan 0.000 0.524 2 T N 1.179 115.761 114.554 0.047 0.000 2.934 2 T HA 0.414 4.764 4.350 0.000 0.000 0.306 2 T C 0.472 175.158 174.700 -0.024 0.000 1.042 2 T CA 0.563 62.638 62.100 -0.040 0.000 1.145 2 T CB 0.924 69.720 68.868 -0.120 0.000 0.982 2 T HN 0.931 nan 8.240 nan 0.000 0.544 3 A N 2.637 125.395 122.820 -0.104 0.000 2.356 3 A HA 0.778 5.098 4.320 0.000 0.000 0.323 3 A C -1.248 176.276 177.584 -0.100 0.000 1.119 3 A CA -0.928 51.129 52.037 0.033 0.000 0.790 3 A CB 0.981 20.033 19.000 0.086 0.000 1.273 3 A HN 0.832 nan 8.150 nan 0.000 0.452 4 Y N -0.096 120.276 120.300 0.120 0.000 2.545 4 Y HA 0.645 5.195 4.550 0.000 0.000 0.348 4 Y C -0.203 175.762 175.900 0.108 0.000 1.002 4 Y CA -0.608 57.559 58.100 0.112 0.000 1.039 4 Y CB 2.222 40.711 38.460 0.047 0.000 1.271 4 Y HN 0.511 nan 8.280 nan 0.000 0.467 5 I N 3.789 124.516 120.570 0.260 0.000 2.509 5 I HA 0.464 4.634 4.170 0.000 0.000 0.293 5 I C -1.009 175.155 176.117 0.079 0.000 1.020 5 I CA -0.705 60.699 61.300 0.173 0.000 1.088 5 I CB 1.934 40.075 38.000 0.235 0.000 1.267 5 I HN 0.420 nan 8.210 nan 0.000 0.430 6 I N 6.527 127.104 120.570 0.012 0.000 2.406 6 I HA 0.399 4.569 4.170 0.000 0.000 0.290 6 I C -0.382 175.620 176.117 -0.191 0.000 0.999 6 I CA -0.935 60.331 61.300 -0.056 0.000 1.124 6 I CB 1.982 39.971 38.000 -0.018 0.000 1.289 6 I HN 0.287 nan 8.210 nan 0.000 0.441 7 V N 3.262 123.008 119.914 -0.280 0.000 2.495 7 V HA 0.924 5.044 4.120 0.000 0.000 0.298 7 V C -0.099 175.893 176.094 -0.170 0.000 1.031 7 V CA -0.218 61.811 62.300 -0.451 0.000 0.871 7 V CB 1.533 32.856 31.823 -0.833 0.000 0.988 7 V HN 0.803 nan 8.190 nan 0.000 0.432 8 G N 7.006 115.729 108.800 -0.128 0.000 2.437 8 G HA2 0.632 4.592 3.960 0.000 0.000 0.315 8 G HA3 0.632 4.592 3.960 0.000 0.000 0.315 8 G C -0.734 173.820 174.900 -0.577 0.000 1.210 8 G CA -0.611 44.462 45.100 -0.044 0.000 0.943 8 G HN 1.242 nan 8.290 nan 0.000 0.471 9 L N 0.197 121.248 121.223 -0.287 0.000 2.323 9 L HA 0.936 5.276 4.340 0.000 0.000 0.265 9 L C -0.889 175.989 176.870 0.014 0.000 1.012 9 L CA -0.890 53.812 54.840 -0.231 0.000 0.820 9 L CB 1.483 43.523 42.059 -0.030 0.000 1.334 9 L HN 0.249 nan 8.230 nan 0.000 0.427 10 T N 1.513 116.131 114.554 0.107 0.000 3.066 10 T HA 0.450 4.800 4.350 0.000 0.000 0.318 10 T C -2.658 172.097 174.700 0.093 0.000 0.979 10 T CA -0.750 61.447 62.100 0.162 0.000 1.025 10 T CB 1.589 70.600 68.868 0.238 0.000 1.002 10 T HN 0.497 nan 8.240 nan 0.000 0.453 11 P HA 0.197 nan 4.420 nan 0.000 0.264 11 P C 0.403 177.729 177.300 0.043 0.000 1.193 11 P CA -0.082 63.052 63.100 0.057 0.000 0.763 11 P CB 1.092 32.827 31.700 0.057 0.000 0.810 12 K N 1.341 121.760 120.400 0.033 0.000 2.629 12 K HA 0.091 4.411 4.320 0.000 0.000 0.239 12 K C 0.152 176.765 176.600 0.021 0.000 1.102 12 K CA 0.086 56.386 56.287 0.022 0.000 1.019 12 K CB -0.175 32.332 32.500 0.012 0.000 1.481 12 K HN 0.374 nan 8.250 nan 0.000 0.455 13 D N 0.475 120.886 120.400 0.018 0.000 2.359 13 D HA 0.249 4.889 4.640 0.000 0.000 0.230 13 D C 0.428 176.745 176.300 0.029 0.000 1.118 13 D CA -0.148 53.864 54.000 0.019 0.000 0.844 13 D CB 1.624 42.431 40.800 0.012 0.000 1.059 13 D HN 0.344 nan 8.370 nan 0.000 0.493 14 A N 4.328 127.166 122.820 0.031 0.000 1.883 14 A HA -0.214 4.106 4.320 0.000 0.000 0.217 14 A C 1.928 179.537 177.584 0.042 0.000 1.186 14 A CA 1.484 53.544 52.037 0.038 0.000 0.624 14 A CB -0.525 18.494 19.000 0.032 0.000 0.822 14 A HN 0.742 nan 8.150 nan 0.000 0.444 15 E N -0.781 119.438 120.200 0.033 0.000 2.051 15 E HA -0.226 4.124 4.350 0.000 0.000 0.192 15 E C 2.103 178.728 176.600 0.042 0.000 0.991 15 E CA 1.410 57.830 56.400 0.033 0.000 0.799 15 E CB -0.054 29.661 29.700 0.024 0.000 0.748 15 E HN 0.347 nan 8.360 nan 0.000 0.449 16 K N 0.928 121.350 120.400 0.037 0.000 2.009 16 K HA -0.118 4.202 4.320 0.000 0.000 0.210 16 K C 2.012 178.657 176.600 0.075 0.000 1.049 16 K CA 0.728 57.039 56.287 0.041 0.000 0.929 16 K CB -0.689 31.823 32.500 0.019 0.000 0.714 16 K HN 0.131 nan 8.250 nan 0.000 0.440 17 L N 1.222 122.491 121.223 0.076 0.000 2.079 17 L HA -0.267 4.073 4.340 0.000 0.000 0.210 17 L C 2.290 179.256 176.870 0.160 0.000 1.081 17 L CA 2.205 57.117 54.840 0.121 0.000 0.752 17 L CB -0.632 41.484 42.059 0.095 0.000 0.896 17 L HN 0.466 nan 8.230 nan 0.000 0.433 18 Q N -0.984 118.880 119.800 0.106 0.000 2.172 18 Q HA -0.212 4.128 4.340 0.000 0.000 0.200 18 Q C 1.932 177.985 176.000 0.088 0.000 0.964 18 Q CA 1.269 57.125 55.803 0.089 0.000 0.855 18 Q CB -0.212 28.561 28.738 0.059 0.000 0.918 18 Q HN 0.522 nan 8.270 nan 0.000 0.444 19 Q N -0.338 119.517 119.800 0.093 0.000 2.050 19 Q HA -0.219 4.121 4.340 0.000 0.000 0.202 19 Q C 1.870 177.940 176.000 0.117 0.000 0.980 19 Q CA 1.760 57.613 55.803 0.083 0.000 0.840 19 Q CB -0.396 28.383 28.738 0.069 0.000 0.898 19 Q HN 0.511 nan 8.270 nan 0.000 0.424 20 Y N 1.116 121.434 120.300 0.030 0.000 2.070 20 Y HA -0.237 4.313 4.550 0.000 0.000 0.280 20 Y C 2.267 178.215 175.900 0.080 0.000 1.148 20 Y CA 1.853 59.980 58.100 0.046 0.000 1.125 20 Y CB -1.015 37.475 38.460 0.051 0.000 0.975 20 Y HN 0.109 nan 8.280 nan 0.000 0.492 21 G N 0.157 108.990 108.800 0.055 0.000 2.759 21 G HA2 -0.451 3.509 3.960 0.000 0.000 0.224 21 G HA3 -0.451 3.509 3.960 0.000 0.000 0.224 21 G C 1.817 176.665 174.900 -0.088 0.000 1.173 21 G CA 2.149 47.227 45.100 -0.036 0.000 0.770 21 G HN 0.738 nan 8.290 nan 0.000 0.626 22 A N 0.557 123.358 122.820 -0.032 0.000 1.897 22 A HA 0.016 4.336 4.320 0.000 0.000 0.215 22 A C 2.393 179.961 177.584 -0.027 0.000 1.181 22 A CA 1.729 53.755 52.037 -0.019 0.000 0.620 22 A CB -0.221 18.781 19.000 0.004 0.000 0.821 22 A HN 0.382 nan 8.150 nan 0.000 0.443 23 R N 0.002 120.480 120.500 -0.037 0.000 2.307 23 R HA 0.076 4.416 4.340 0.000 0.000 0.199 23 R C 1.673 177.973 176.300 -0.001 0.000 1.000 23 R CA 0.889 56.982 56.100 -0.012 0.000 1.023 23 R CB -1.222 29.079 30.300 0.003 0.000 0.908 23 R HN 0.397 nan 8.270 nan 0.000 0.473 24 V N 2.025 121.894 119.914 -0.074 0.000 2.244 24 V HA -0.223 3.897 4.120 0.000 0.000 0.244 24 V C 2.702 178.868 176.094 0.121 0.000 1.042 24 V CA 2.013 64.320 62.300 0.011 0.000 1.006 24 V CB -0.995 30.735 31.823 -0.156 0.000 0.641 24 V HN 0.349 nan 8.190 nan 0.000 0.446 25 A N 0.004 122.848 122.820 0.040 0.000 1.954 25 A HA -0.373 3.947 4.320 0.000 0.000 0.222 25 A C 2.575 180.201 177.584 0.071 0.000 1.199 25 A CA 2.895 54.950 52.037 0.030 0.000 0.657 25 A CB -1.125 17.873 19.000 -0.003 0.000 0.823 25 A HN 0.584 nan 8.150 nan 0.000 0.463 26 S N -0.633 115.118 115.700 0.085 0.000 2.370 26 S HA -0.199 4.271 4.470 0.000 0.000 0.226 26 S C 2.119 176.824 174.600 0.175 0.000 1.033 26 S CA 2.538 60.798 58.200 0.099 0.000 1.011 26 S CB -0.944 62.304 63.200 0.081 0.000 0.852 26 S HN 0.961 nan 8.310 nan 0.000 0.457 27 T N -0.174 114.545 114.554 0.275 0.000 3.051 27 T HA 0.131 4.481 4.350 0.000 0.000 0.269 27 T C 1.751 176.814 174.700 0.605 0.000 1.127 27 T CA 0.899 63.273 62.100 0.457 0.000 1.107 27 T CB -0.420 68.787 68.868 0.564 0.000 0.898 27 T HN 0.430 nan 8.240 nan 0.000 0.517 28 L N 0.345 121.764 121.223 0.325 0.000 2.127 28 L HA 0.250 4.590 4.340 0.000 0.000 0.203 28 L C 3.342 180.269 176.870 0.094 0.000 1.080 28 L CA 0.899 55.785 54.840 0.077 0.000 0.768 28 L CB -0.868 41.076 42.059 -0.191 0.000 0.924 28 L HN 0.350 nan 8.230 nan 0.000 0.444 29 A N 0.633 123.493 122.820 0.067 0.000 1.917 29 A HA -0.287 4.033 4.320 0.000 0.000 0.219 29 A C 2.344 179.947 177.584 0.033 0.000 1.182 29 A CA 2.133 54.183 52.037 0.021 0.000 0.633 29 A CB -0.531 18.476 19.000 0.012 0.000 0.819 29 A HN 0.342 nan 8.150 nan 0.000 0.448 30 K N -2.089 118.344 120.400 0.054 0.000 2.360 30 K HA -0.143 4.177 4.320 0.000 0.000 0.201 30 K C 0.513 176.954 176.600 -0.264 0.000 1.046 30 K CA 1.353 57.575 56.287 -0.108 0.000 0.945 30 K CB -0.183 32.230 32.500 -0.145 0.000 0.750 30 K HN 0.609 nan 8.250 nan 0.000 0.464 31 Y N -0.132 120.282 120.300 0.189 0.000 2.531 31 Y HA 0.243 4.793 4.550 0.000 0.000 0.249 31 Y C 0.101 176.118 175.900 0.195 0.000 1.168 31 Y CA -0.319 57.943 58.100 0.269 0.000 1.226 31 Y CB 0.878 39.632 38.460 0.491 0.000 1.177 31 Y HN -0.121 nan 8.280 nan 0.000 0.527 32 S N 0.998 116.768 115.700 0.117 0.000 3.524 32 S HA -0.158 4.312 4.470 0.000 0.000 0.377 32 S C 0.594 175.054 174.600 -0.233 0.000 0.949 32 S CA 0.448 58.631 58.200 -0.029 0.000 1.264 32 S CB -1.277 61.924 63.200 0.002 0.000 0.918 32 S HN 0.705 nan 8.310 nan 0.000 0.517 33 G N 0.613 109.145 108.800 -0.447 0.000 2.389 33 G HA2 0.617 4.577 3.960 0.000 0.000 0.317 33 G HA3 0.617 4.577 3.960 0.000 0.000 0.317 33 G C -0.560 173.930 174.900 -0.683 0.000 1.137 33 G CA -0.468 43.944 45.100 -1.148 0.000 0.870 33 G HN 0.541 nan 8.290 nan 0.000 0.496 34 E N 0.147 119.935 120.200 -0.686 0.000 2.366 34 E HA 0.405 4.755 4.350 0.000 0.000 0.278 34 E C -1.487 174.912 176.600 -0.336 0.000 0.923 34 E CA -0.862 55.301 56.400 -0.396 0.000 0.761 34 E CB 2.235 31.767 29.700 -0.281 0.000 1.231 34 E HN 0.257 nan 8.360 nan 0.000 0.443 35 V N 5.169 124.950 119.914 -0.222 0.000 2.370 35 V HA 0.027 4.147 4.120 0.000 0.000 0.257 35 V C 1.103 177.137 176.094 -0.100 0.000 1.064 35 V CA -0.213 61.996 62.300 -0.151 0.000 0.975 35 V CB 0.440 32.200 31.823 -0.105 0.000 1.067 35 V HN 0.781 nan 8.190 nan 0.000 0.485 36 L N 6.227 127.404 121.223 -0.076 0.000 2.027 36 L HA 0.167 4.507 4.340 0.000 0.000 0.206 36 L C 0.655 177.513 176.870 -0.020 0.000 1.074 36 L CA 1.901 56.723 54.840 -0.029 0.000 0.745 36 L CB 0.314 42.395 42.059 0.037 0.000 0.898 36 L HN 0.484 nan 8.230 nan 0.000 0.433 37 V N -0.979 118.923 119.914 -0.020 0.000 3.098 37 V HA 0.355 4.475 4.120 0.000 0.000 0.294 37 V C -1.386 174.699 176.094 -0.015 0.000 1.351 37 V CA -0.969 61.321 62.300 -0.018 0.000 0.999 37 V CB 2.179 33.993 31.823 -0.016 0.000 1.104 37 V HN 0.191 nan 8.190 nan 0.000 0.438 38 K N 2.930 123.324 120.400 -0.009 0.000 2.318 38 K HA 0.922 5.242 4.320 0.000 0.000 0.249 38 K C -0.381 176.223 176.600 0.006 0.000 0.942 38 K CA -0.220 56.069 56.287 0.003 0.000 0.808 38 K CB 2.166 34.671 32.500 0.010 0.000 1.189 38 K HN 1.269 nan 8.250 nan 0.000 0.428 39 G N 0.265 109.074 108.800 0.015 0.000 2.384 39 G HA2 0.114 4.074 3.960 0.000 0.000 0.300 39 G HA3 0.114 4.074 3.960 0.000 0.000 0.300 39 G C -1.044 173.875 174.900 0.032 0.000 1.582 39 G CA -0.961 44.150 45.100 0.019 0.000 0.875 39 G HN 0.537 nan 8.290 nan 0.000 0.628 40 S N -0.968 114.755 115.700 0.039 0.000 2.572 40 S HA 0.555 5.025 4.470 0.000 0.000 0.279 40 S C 0.738 175.364 174.600 0.043 0.000 1.341 40 S CA 0.118 58.350 58.200 0.054 0.000 1.043 40 S CB 1.527 64.757 63.200 0.050 0.000 0.887 40 S HN 2.112 nan 8.310 nan 0.000 0.516 41 V N 0.067 120.020 119.914 0.065 0.000 2.612 41 V HA 0.633 4.753 4.120 0.000 0.000 0.301 41 V C -0.286 175.832 176.094 0.040 0.000 1.046 41 V CA -0.797 61.524 62.300 0.035 0.000 0.946 41 V CB 1.443 33.286 31.823 0.033 0.000 1.003 41 V HN 1.071 nan 8.190 nan 0.000 0.459 42 E N 2.870 123.078 120.200 0.014 0.000 2.176 42 E HA 0.367 4.717 4.350 0.000 0.000 0.267 42 E C -0.915 175.692 176.600 0.011 0.000 0.893 42 E CA -0.891 55.520 56.400 0.019 0.000 0.761 42 E CB 1.788 31.495 29.700 0.012 0.000 1.133 42 E HN 0.853 nan 8.360 nan 0.000 0.409 43 Q N 3.677 123.493 119.800 0.028 0.000 2.286 43 Q HA 0.147 4.488 4.340 0.000 0.000 0.267 43 Q C 0.216 176.231 176.000 0.026 0.000 1.028 43 Q CA 0.444 56.262 55.803 0.026 0.000 0.901 43 Q CB 1.027 29.791 28.738 0.044 0.000 1.183 43 Q HN 0.744 nan 8.270 nan 0.000 0.392 44 L N 2.090 123.331 121.223 0.030 0.000 2.357 44 L HA 0.259 4.599 4.340 0.000 0.000 0.211 44 L C 0.672 177.616 176.870 0.124 0.000 1.075 44 L CA 0.091 54.962 54.840 0.053 0.000 0.830 44 L CB 0.268 42.347 42.059 0.034 0.000 0.996 44 L HN 0.636 nan 8.230 nan 0.000 0.467 45 H N -0.701 118.366 119.070 -0.005 0.000 3.038 45 H HA 0.418 4.974 4.556 0.000 0.000 0.362 45 H C -0.153 175.185 175.328 0.017 0.000 1.167 45 H CA 0.247 56.297 56.048 0.003 0.000 1.197 45 H CB 2.062 31.822 29.762 -0.003 0.000 1.840 45 H HN 0.155 nan 8.280 nan 0.000 0.540 46 G N 3.245 111.675 108.800 -0.617 0.000 2.593 46 G HA2 -0.201 3.759 3.960 0.000 0.000 0.237 46 G HA3 -0.201 3.759 3.960 0.000 0.000 0.237 46 G C -1.097 173.718 174.900 -0.141 0.000 1.312 46 G CA -0.152 44.686 45.100 -0.436 0.000 0.896 46 G HN 0.667 nan 8.290 nan 0.000 0.574 47 K N -0.906 119.459 120.400 -0.058 0.000 2.378 47 K HA 0.595 4.915 4.320 0.000 0.000 0.252 47 K C -1.689 174.984 176.600 0.122 0.000 0.931 47 K CA -0.693 55.606 56.287 0.021 0.000 0.794 47 K CB 2.003 34.495 32.500 -0.012 0.000 1.181 47 K HN 0.458 nan 8.250 nan 0.000 0.425 48 F N 2.923 122.854 119.950 -0.032 0.000 2.467 48 F HA 0.212 4.739 4.527 0.000 0.000 0.336 48 F C 0.866 176.647 175.800 -0.031 0.000 1.123 48 F CA -0.935 57.059 58.000 -0.011 0.000 0.964 48 F CB 1.315 40.326 39.000 0.018 0.000 1.136 48 F HN 0.629 nan 8.300 nan 0.000 0.447 49 E N 2.799 122.676 120.200 -0.539 0.000 2.347 49 E HA -0.052 4.298 4.350 0.000 0.000 0.196 49 E C 0.028 176.210 176.600 -0.697 0.000 1.008 49 E CA 0.835 56.906 56.400 -0.548 0.000 0.852 49 E CB -0.083 29.280 29.700 -0.562 0.000 0.783 49 E HN 0.481 nan 8.360 nan 0.000 0.505 50 H N 0.254 118.835 119.070 -0.815 0.000 2.649 50 H HA 0.340 4.896 4.556 0.000 0.000 0.337 50 H C 0.739 176.036 175.328 -0.050 0.000 1.282 50 H CA -0.555 55.231 56.048 -0.437 0.000 1.333 50 H CB 1.386 30.861 29.762 -0.477 0.000 1.787 50 H HN -0.100 nan 8.280 nan 0.000 0.632 51 K N -0.280 120.258 120.400 0.229 0.000 2.313 51 K HA 0.387 4.707 4.320 0.000 0.000 0.197 51 K C 0.194 176.923 176.600 0.216 0.000 1.061 51 K CA 0.198 56.599 56.287 0.190 0.000 0.980 51 K CB 1.129 33.701 32.500 0.121 0.000 0.888 51 K HN 0.502 nan 8.250 nan 0.000 0.502 52 A N 0.677 123.641 122.820 0.239 0.000 2.588 52 A HA 0.553 4.873 4.320 0.000 0.000 0.290 52 A C -1.638 176.045 177.584 0.165 0.000 1.136 52 A CA -0.772 51.365 52.037 0.166 0.000 0.681 52 A CB 1.584 20.645 19.000 0.101 0.000 1.282 52 A HN -0.059 nan 8.150 nan 0.000 0.421 53 Q N -0.331 119.516 119.800 0.078 0.000 2.379 53 Q HA 0.631 4.971 4.340 0.000 0.000 0.278 53 Q C -1.623 174.376 176.000 -0.002 0.000 1.068 53 Q CA -0.667 55.154 55.803 0.031 0.000 0.816 53 Q CB 2.468 31.189 28.738 -0.027 0.000 1.387 53 Q HN 0.615 nan 8.270 nan 0.000 0.413 54 V N 2.287 122.182 119.914 -0.031 0.000 2.789 54 V HA 0.592 4.712 4.120 0.000 0.000 0.311 54 V C -0.578 175.488 176.094 -0.047 0.000 1.073 54 V CA -0.701 61.580 62.300 -0.031 0.000 0.921 54 V CB 2.343 34.155 31.823 -0.017 0.000 1.009 54 V HN 0.610 nan 8.190 nan 0.000 0.426 55 I N 4.823 125.378 120.570 -0.025 0.000 2.410 55 I HA 0.419 4.589 4.170 0.000 0.000 0.286 55 I C -1.026 175.090 176.117 -0.002 0.000 1.009 55 I CA -0.673 60.632 61.300 0.007 0.000 1.111 55 I CB 1.589 39.614 38.000 0.041 0.000 1.262 55 I HN 0.225 nan 8.210 nan 0.000 0.443 56 L N 5.192 126.411 121.223 -0.007 0.000 2.379 56 L HA 0.482 4.822 4.340 0.000 0.000 0.269 56 L C 0.161 176.974 176.870 -0.095 0.000 1.084 56 L CA -0.153 54.618 54.840 -0.115 0.000 0.802 56 L CB 0.998 42.970 42.059 -0.144 0.000 1.175 56 L HN 0.685 nan 8.230 nan 0.000 0.448 57 E N 1.612 121.596 120.200 -0.360 0.000 2.265 57 E HA 0.446 4.796 4.350 0.000 0.000 0.262 57 E C -1.787 174.467 176.600 -0.576 0.000 0.889 57 E CA -0.331 55.801 56.400 -0.447 0.000 0.789 57 E CB 1.086 30.543 29.700 -0.406 0.000 1.221 57 E HN 0.325 nan 8.360 nan 0.000 0.414 58 F N 3.832 123.594 119.950 -0.312 0.000 2.538 58 F HA 0.398 4.925 4.527 0.000 0.000 0.325 58 F C -1.579 174.123 175.800 -0.164 0.000 1.066 58 F CA -2.211 55.678 58.000 -0.184 0.000 0.946 58 F CB 1.758 40.700 39.000 -0.096 0.000 1.199 58 F HN 0.412 nan 8.300 nan 0.000 0.473 59 P HA -0.065 nan 4.420 nan 0.000 0.222 59 P C -0.420 176.914 177.300 0.056 0.000 1.147 59 P CA 1.060 64.180 63.100 0.032 0.000 0.790 59 P CB 0.180 31.905 31.700 0.042 0.000 0.780 60 S N -2.981 112.783 115.700 0.107 0.000 2.579 60 S HA 0.395 4.865 4.470 0.000 0.000 0.272 60 S C 0.670 175.319 174.600 0.083 0.000 1.141 60 S CA -0.963 57.287 58.200 0.083 0.000 0.843 60 S CB 1.904 65.153 63.200 0.082 0.000 1.122 60 S HN -0.158 nan 8.310 nan 0.000 0.468 61 R N 0.523 121.059 120.500 0.061 0.000 2.148 61 R HA -0.028 4.312 4.340 0.000 0.000 0.227 61 R C 1.438 177.765 176.300 0.046 0.000 1.103 61 R CA 1.617 57.748 56.100 0.052 0.000 0.983 61 R CB -0.268 30.062 30.300 0.050 0.000 0.874 61 R HN 0.867 nan 8.270 nan 0.000 0.451 62 E N 0.262 120.495 120.200 0.054 0.000 2.047 62 E HA -0.160 4.190 4.350 0.000 0.000 0.191 62 E C 1.529 178.190 176.600 0.102 0.000 0.987 62 E CA 1.285 57.730 56.400 0.076 0.000 0.799 62 E CB -0.006 29.737 29.700 0.071 0.000 0.752 62 E HN 0.352 nan 8.360 nan 0.000 0.449 63 D N 0.682 121.152 120.400 0.116 0.000 2.123 63 D HA -0.173 4.468 4.640 0.000 0.000 0.196 63 D C 1.886 178.019 176.300 -0.277 0.000 0.992 63 D CA 1.371 55.480 54.000 0.182 0.000 0.833 63 D CB -0.270 40.733 40.800 0.338 0.000 0.954 63 D HN 0.165 nan 8.370 nan 0.000 0.455 64 A N -0.037 122.449 122.820 -0.557 0.000 1.933 64 A HA -0.206 4.114 4.320 0.000 0.000 0.218 64 A C 2.183 179.497 177.584 -0.450 0.000 1.175 64 A CA 1.238 52.539 52.037 -1.228 0.000 0.628 64 A CB -0.945 17.721 19.000 -0.557 0.000 0.814 64 A HN 0.374 nan 8.150 nan 0.000 0.444 65 Y N 0.809 120.975 120.300 -0.223 0.000 2.286 65 Y HA -0.128 4.422 4.550 0.000 0.000 0.293 65 Y C 2.181 178.068 175.900 -0.022 0.000 1.124 65 Y CA 1.642 59.719 58.100 -0.039 0.000 1.178 65 Y CB -0.060 38.403 38.460 0.005 0.000 1.010 65 Y HN 0.302 nan 8.280 nan 0.000 0.536 66 N N 0.016 118.770 118.700 0.091 0.000 2.120 66 N HA -0.224 4.516 4.740 0.000 0.000 0.188 66 N C 1.412 176.583 175.510 -0.566 0.000 1.024 66 N CA 1.543 54.576 53.050 -0.029 0.000 0.852 66 N CB -1.055 37.548 38.487 0.193 0.000 1.003 66 N HN 0.631 nan 8.380 nan 0.000 0.424 67 W N 1.400 122.019 121.300 -1.136 0.000 2.329 67 W HA -0.267 4.393 4.660 -0.000 0.000 0.324 67 W C 2.301 178.491 176.519 -0.549 0.000 1.222 67 W CA 1.533 58.176 57.345 -1.171 0.000 1.270 67 W CB -1.217 27.832 29.460 -0.685 0.000 1.167 67 W HN 0.130 nan 8.180 nan 0.000 0.467 68 Y N 0.414 120.215 120.300 -0.832 0.000 2.228 68 Y HA -0.312 4.238 4.550 0.000 0.000 0.285 68 Y C 1.890 177.328 175.900 -0.769 0.000 1.178 68 Y CA 2.695 60.104 58.100 -1.151 0.000 1.202 68 Y CB -0.802 37.235 38.460 -0.705 0.000 0.974 68 Y HN 0.145 nan 8.280 nan 0.000 0.527 69 H N -0.854 117.948 119.070 -0.446 0.000 2.505 69 H HA 0.216 4.772 4.556 0.000 0.000 0.289 69 H C 0.822 176.012 175.328 -0.230 0.000 1.052 69 H CA 0.202 56.057 56.048 -0.321 0.000 1.156 69 H CB -0.024 29.567 29.762 -0.285 0.000 1.507 69 H HN 0.165 nan 8.280 nan 0.000 0.548 70 S N -0.179 115.393 115.700 -0.213 0.000 2.624 70 S HA 0.048 4.518 4.470 0.000 0.000 0.263 70 S C 1.258 175.830 174.600 -0.047 0.000 1.287 70 S CA -0.664 57.512 58.200 -0.040 0.000 0.990 70 S CB 1.461 64.708 63.200 0.078 0.000 0.950 70 S HN 0.239 nan 8.310 nan 0.000 0.561 71 E N 1.193 121.409 120.200 0.026 0.000 2.086 71 E HA -0.078 4.272 4.350 0.000 0.000 0.190 71 E C 2.048 178.631 176.600 -0.028 0.000 0.975 71 E CA 0.911 57.302 56.400 -0.015 0.000 0.813 71 E CB -0.480 29.229 29.700 0.014 0.000 0.768 71 E HN 0.879 nan 8.360 nan 0.000 0.457 72 E N 0.619 120.840 120.200 0.034 0.000 2.209 72 E HA -0.220 4.130 4.350 0.000 0.000 0.196 72 E C 1.943 178.552 176.600 0.015 0.000 0.993 72 E CA 0.996 57.423 56.400 0.045 0.000 0.819 72 E CB -0.663 29.106 29.700 0.114 0.000 0.745 72 E HN 0.381 nan 8.360 nan 0.000 0.477 73 Y N 1.804 121.999 120.300 -0.175 0.000 2.230 73 Y HA -0.004 4.546 4.550 -0.000 0.000 0.294 73 Y C 2.387 178.070 175.900 -0.362 0.000 1.120 73 Y CA 1.281 59.183 58.100 -0.330 0.000 1.129 73 Y CB -0.141 37.865 38.460 -0.757 0.000 1.040 73 Y HN -0.157 nan 8.280 nan 0.000 0.519 74 Q N 0.338 119.844 119.800 -0.490 0.000 2.248 74 Q HA -0.225 4.115 4.340 0.000 0.000 0.208 74 Q C 2.341 178.093 176.000 -0.412 0.000 0.984 74 Q CA 1.367 56.855 55.803 -0.525 0.000 0.875 74 Q CB -0.582 27.965 28.738 -0.318 0.000 0.910 74 Q HN 0.635 nan 8.270 nan 0.000 0.433 75 A N 0.613 123.257 122.820 -0.293 0.000 1.972 75 A HA -0.110 4.210 4.320 0.000 0.000 0.219 75 A C 2.055 179.511 177.584 -0.214 0.000 1.169 75 A CA 0.890 52.808 52.037 -0.197 0.000 0.635 75 A CB -0.410 18.522 19.000 -0.114 0.000 0.810 75 A HN 0.321 nan 8.150 nan 0.000 0.446 76 L N -0.612 120.429 121.223 -0.302 0.000 2.418 76 L HA 0.041 4.381 4.340 0.000 0.000 0.218 76 L C 2.344 179.064 176.870 -0.249 0.000 1.125 76 L CA 0.197 54.926 54.840 -0.185 0.000 0.835 76 L CB -0.505 41.514 42.059 -0.067 0.000 0.953 76 L HN 0.426 nan 8.230 nan 0.000 0.454 77 I N 0.926 121.226 120.570 -0.450 0.000 2.151 77 I HA -0.354 3.816 4.170 0.000 0.000 0.243 77 I C 2.716 178.660 176.117 -0.288 0.000 1.080 77 I CA 2.174 63.204 61.300 -0.449 0.000 1.339 77 I CB 0.022 37.716 38.000 -0.509 0.000 1.039 77 I HN 0.423 nan 8.210 nan 0.000 0.409 78 S N -0.495 115.077 115.700 -0.213 0.000 2.387 78 S HA -0.263 4.207 4.470 0.000 0.000 0.230 78 S C 2.078 176.602 174.600 -0.126 0.000 1.035 78 S CA 2.092 60.203 58.200 -0.149 0.000 1.014 78 S CB -1.328 61.805 63.200 -0.113 0.000 0.836 78 S HN 0.695 nan 8.310 nan 0.000 0.466 79 T N 0.934 115.421 114.554 -0.113 0.000 2.942 79 T HA 0.001 4.351 4.350 0.000 0.000 0.265 79 T C 1.958 176.589 174.700 -0.115 0.000 1.062 79 T CA 0.968 63.024 62.100 -0.073 0.000 1.139 79 T CB -0.470 68.387 68.868 -0.018 0.000 0.883 79 T HN 0.537 nan 8.240 nan 0.000 0.468 80 R N 0.572 120.924 120.500 -0.246 0.000 2.073 80 R HA -0.120 4.220 4.340 0.000 0.000 0.234 80 R C 1.785 177.906 176.300 -0.299 0.000 1.134 80 R CA 2.144 57.942 56.100 -0.504 0.000 0.952 80 R CB -0.643 29.044 30.300 -1.022 0.000 0.850 80 R HN 0.315 nan 8.270 nan 0.000 0.433 81 D N 0.641 120.902 120.400 -0.232 0.000 2.221 81 D HA -0.144 4.496 4.640 0.000 0.000 0.204 81 D C 1.884 178.129 176.300 -0.091 0.000 0.982 81 D CA 0.979 54.894 54.000 -0.141 0.000 0.857 81 D CB -0.013 40.713 40.800 -0.125 0.000 0.934 81 D HN 0.312 nan 8.370 nan 0.000 0.475 82 L N -0.152 121.017 121.223 -0.090 0.000 2.127 82 L HA 0.137 4.477 4.340 0.000 0.000 0.203 82 L C 1.741 178.588 176.870 -0.037 0.000 1.080 82 L CA 0.515 55.324 54.840 -0.052 0.000 0.768 82 L CB -0.602 41.431 42.059 -0.043 0.000 0.924 82 L HN -0.018 nan 8.230 nan 0.000 0.444 86 S N 0.876 116.628 115.700 0.086 0.000 2.727 86 S HA 0.852 5.322 4.470 0.000 0.000 0.278 86 S C -1.791 172.881 174.600 0.119 0.000 1.186 86 S CA -0.958 57.216 58.200 -0.043 0.000 0.836 86 S CB 2.285 65.578 63.200 0.154 0.000 1.186 86 S HN 0.484 nan 8.310 nan 0.000 0.499 87 Q N -0.128 119.753 119.800 0.135 0.000 2.309 87 Q HA 0.663 5.003 4.340 0.000 0.000 0.273 87 Q C -2.058 174.128 176.000 0.310 0.000 1.040 87 Q CA -0.829 55.118 55.803 0.240 0.000 0.834 87 Q CB 1.490 30.325 28.738 0.163 0.000 1.345 87 Q HN 0.654 nan 8.270 nan 0.000 0.414 88 F N 1.729 121.679 119.950 0.001 0.000 2.434 88 F HA 0.328 4.855 4.527 -0.000 0.000 0.355 88 F C -0.528 175.247 175.800 -0.041 0.000 1.115 88 F CA -0.832 57.156 58.000 -0.021 0.000 1.010 88 F CB 2.224 41.157 39.000 -0.111 0.000 1.234 88 F HN 0.475 nan 8.300 nan 0.000 0.439 89 Q N 3.476 123.331 119.800 0.091 0.000 2.278 89 Q HA 0.430 4.770 4.340 0.000 0.000 0.257 89 Q C -0.916 175.130 176.000 0.076 0.000 0.928 89 Q CA -0.550 55.298 55.803 0.074 0.000 0.932 89 Q CB 1.921 30.697 28.738 0.064 0.000 1.221 89 Q HN 0.538 nan 8.270 nan 0.000 0.434 90 L N 5.007 126.276 121.223 0.077 0.000 2.255 90 L HA 0.529 4.869 4.340 0.000 0.000 0.289 90 L C -0.969 175.959 176.870 0.097 0.000 1.046 90 L CA -0.338 54.560 54.840 0.096 0.000 0.816 90 L CB 0.390 42.510 42.059 0.101 0.000 1.197 90 L HN 0.718 nan 8.230 nan 0.000 0.427 91 I N 3.057 123.697 120.570 0.116 0.000 2.404 91 I HA 1.008 5.178 4.170 0.000 0.000 0.293 91 I C -0.112 176.093 176.117 0.145 0.000 0.992 91 I CA -0.128 61.237 61.300 0.108 0.000 1.149 91 I CB 1.438 39.486 38.000 0.081 0.000 1.315 91 I HN 0.694 nan 8.210 nan 0.000 0.446 92 G N 0.000 108.867 108.800 0.112 0.000 5.446 92 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 92 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 92 G CA 0.000 45.170 45.100 0.117 0.000 0.502 92 G HN 0.000 nan 8.290 nan 0.000 0.925