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 3k2y_1_C DATA FIRST_RESID 2 DATA SEQUENCE GDAAVALDTV TVVGERYVDD IVATLTTLRV GMAVLLQRES GNQYDDNAIS DATA SEQUENCE VWTLQHAKLG YIARYQNQPY ATLMDQGQRL YGIVTVLDQQ KQHLELMLWR DATA SEQUENCE LE 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 174.896 174.900 -0.006 0.000 0.946 2 G CA 0.000 45.101 45.100 0.001 0.000 0.502 3 D N 0.789 121.191 120.400 0.003 0.000 2.772 3 D HA 0.564 5.204 4.640 -0.000 0.000 0.272 3 D C 0.477 176.786 176.300 0.014 0.000 1.314 3 D CA 0.544 54.543 54.000 -0.002 0.000 0.835 3 D CB 1.167 41.964 40.800 -0.004 0.000 1.080 3 D HN 0.742 nan 8.370 nan 0.000 0.482 4 A N 0.302 123.143 122.820 0.035 0.000 2.540 4 A HA 0.825 5.144 4.320 -0.000 0.000 0.297 4 A C -1.358 176.296 177.584 0.117 0.000 1.056 4 A CA -0.684 51.392 52.037 0.065 0.000 0.700 4 A CB 1.476 20.515 19.000 0.065 0.000 1.280 4 A HN 0.127 nan 8.150 nan 0.000 0.398 5 A N 1.269 124.190 122.820 0.169 0.000 2.393 5 A HA 0.752 5.071 4.320 -0.000 0.000 0.306 5 A C -1.027 176.834 177.584 0.461 0.000 1.050 5 A CA -0.495 51.731 52.037 0.315 0.000 0.724 5 A CB 1.443 20.631 19.000 0.313 0.000 1.248 5 A HN 1.457 nan 8.150 nan 0.000 0.424 6 V N 1.690 121.853 119.914 0.416 0.000 2.513 6 V HA 0.669 4.788 4.120 -0.000 0.000 0.299 6 V C 0.756 176.847 176.094 -0.005 0.000 1.035 6 V CA -0.406 62.040 62.300 0.242 0.000 0.889 6 V CB 1.503 33.389 31.823 0.105 0.000 0.988 6 V HN 1.244 nan 8.190 nan 0.000 0.440 7 A N 4.706 127.210 122.820 -0.527 0.000 2.401 7 A HA 0.672 4.992 4.320 -0.000 0.000 0.259 7 A C 0.353 177.615 177.584 -0.537 0.000 1.103 7 A CA -0.113 51.213 52.037 -1.184 0.000 0.789 7 A CB 0.317 18.492 19.000 -1.375 0.000 1.035 7 A HN 0.860 nan 8.150 nan 0.000 0.491 8 L N 0.808 121.745 121.223 -0.476 0.000 2.814 8 L HA 0.419 4.759 4.340 -0.000 0.000 0.183 8 L C 0.382 177.164 176.870 -0.148 0.000 1.362 8 L CA -0.124 54.608 54.840 -0.180 0.000 1.674 8 L CB 0.051 42.109 42.059 -0.003 0.000 1.673 8 L HN 0.676 nan 8.230 nan 0.000 0.869 9 D N -1.931 118.422 120.400 -0.079 0.000 2.626 9 D HA 0.278 4.918 4.640 -0.000 0.000 0.278 9 D C -1.272 174.977 176.300 -0.084 0.000 1.211 9 D CA -0.302 53.674 54.000 -0.041 0.000 0.903 9 D CB 2.287 43.139 40.800 0.087 0.000 1.408 9 D HN -0.008 nan 8.370 nan 0.000 0.454 10 T N 0.302 114.828 114.554 -0.047 0.000 2.909 10 T HA 0.576 4.925 4.350 -0.000 0.000 0.289 10 T C 0.043 174.724 174.700 -0.032 0.000 1.005 10 T CA -0.438 61.629 62.100 -0.055 0.000 1.084 10 T CB 1.031 69.887 68.868 -0.020 0.000 0.975 10 T HN 0.301 nan 8.240 nan 0.000 0.509 11 V N -0.241 119.627 119.914 -0.076 0.000 3.114 11 V HA 0.797 4.916 4.120 -0.000 0.000 0.308 11 V C -0.503 175.541 176.094 -0.082 0.000 1.168 11 V CA -0.950 61.304 62.300 -0.076 0.000 1.015 11 V CB 2.083 33.813 31.823 -0.155 0.000 1.050 11 V HN 0.768 nan 8.190 nan 0.000 0.433 12 T N 2.102 116.603 114.554 -0.088 0.000 2.794 12 T HA 0.629 4.979 4.350 -0.000 0.000 0.280 12 T C -0.323 174.302 174.700 -0.126 0.000 0.987 12 T CA -0.314 61.728 62.100 -0.096 0.000 0.993 12 T CB 1.442 70.311 68.868 0.003 0.000 0.939 12 T HN 0.748 nan 8.240 nan 0.000 0.449 13 V N 5.029 124.853 119.914 -0.150 0.000 2.406 13 V HA 0.479 4.599 4.120 -0.000 0.000 0.272 13 V C 0.538 176.585 176.094 -0.079 0.000 1.043 13 V CA -0.493 61.741 62.300 -0.111 0.000 0.915 13 V CB 0.792 32.537 31.823 -0.131 0.000 0.988 13 V HN 0.781 nan 8.190 nan 0.000 0.466 14 V N 1.893 121.803 119.914 -0.006 0.000 3.204 14 V HA 1.024 5.144 4.120 -0.000 0.000 0.316 14 V C 1.058 177.205 176.094 0.090 0.000 1.160 14 V CA -0.059 62.266 62.300 0.042 0.000 1.044 14 V CB 1.082 32.952 31.823 0.078 0.000 1.136 14 V HN 1.304 nan 8.190 nan 0.000 0.455 15 G N -0.120 108.749 108.800 0.115 0.000 2.168 15 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.263 15 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.263 15 G C 0.433 175.352 174.900 0.032 0.000 0.977 15 G CA 0.955 46.177 45.100 0.204 0.000 0.659 15 G HN 1.052 nan 8.290 nan 0.000 0.533 16 E N -0.116 120.048 120.200 -0.061 0.000 2.086 16 E HA -0.191 4.159 4.350 -0.000 0.000 0.200 16 E C 2.326 178.821 176.600 -0.176 0.000 1.012 16 E CA 1.788 58.125 56.400 -0.105 0.000 0.812 16 E CB -0.262 29.376 29.700 -0.102 0.000 0.743 16 E HN 0.679 nan 8.360 nan 0.000 0.453 17 R N -0.189 120.108 120.500 -0.340 0.000 2.170 17 R HA -0.177 4.162 4.340 -0.000 0.000 0.242 17 R C 0.971 177.023 176.300 -0.413 0.000 1.145 17 R CA 1.300 57.136 56.100 -0.440 0.000 0.984 17 R CB -0.159 29.765 30.300 -0.627 0.000 0.869 17 R HN 0.283 nan 8.270 nan 0.000 0.455 18 Y N -0.541 119.749 120.300 -0.016 0.000 2.470 18 Y HA 0.244 4.793 4.550 -0.001 0.000 0.284 18 Y C 0.043 175.936 175.900 -0.012 0.000 1.188 18 Y CA -0.484 57.605 58.100 -0.018 0.000 1.269 18 Y CB 0.371 38.812 38.460 -0.031 0.000 1.094 18 Y HN -0.197 nan 8.280 nan 0.000 0.518 19 V N 1.100 121.040 119.914 0.043 0.000 2.472 19 V HA 0.155 4.275 4.120 -0.000 0.000 0.290 19 V C 0.036 176.125 176.094 -0.007 0.000 1.037 19 V CA -1.410 60.896 62.300 0.010 0.000 0.908 19 V CB 1.504 33.295 31.823 -0.053 0.000 0.985 19 V HN 0.104 nan 8.190 nan 0.000 0.454 20 D N 3.022 123.424 120.400 0.003 0.000 2.382 20 D HA 0.160 4.800 4.640 -0.000 0.000 0.245 20 D C 0.285 176.581 176.300 -0.006 0.000 1.120 20 D CA 0.333 54.337 54.000 0.008 0.000 0.890 20 D CB 1.013 41.829 40.800 0.026 0.000 1.201 20 D HN 0.752 nan 8.370 nan 0.000 0.433 21 D N 0.296 120.694 120.400 -0.003 0.000 3.077 21 D HA -0.237 4.403 4.640 -0.000 0.000 0.217 21 D C 1.171 177.459 176.300 -0.020 0.000 1.162 21 D CA 0.215 54.213 54.000 -0.004 0.000 0.943 21 D CB -1.168 39.637 40.800 0.008 0.000 1.122 21 D HN 0.380 nan 8.370 nan 0.000 0.413 22 I N 0.096 120.646 120.570 -0.034 0.000 2.151 22 I HA -0.277 3.893 4.170 -0.000 0.000 0.243 22 I C 2.031 178.124 176.117 -0.040 0.000 1.080 22 I CA 1.569 62.840 61.300 -0.050 0.000 1.339 22 I CB -0.199 37.761 38.000 -0.066 0.000 1.039 22 I HN 0.147 nan 8.210 nan 0.000 0.409 23 V N 1.097 120.992 119.914 -0.032 0.000 2.343 23 V HA -0.277 3.843 4.120 -0.000 0.000 0.247 23 V C 2.716 178.801 176.094 -0.017 0.000 1.051 23 V CA 1.820 64.106 62.300 -0.024 0.000 1.036 23 V CB -1.684 30.127 31.823 -0.020 0.000 0.654 23 V HN 0.584 nan 8.190 nan 0.000 0.451 24 A N -0.116 122.697 122.820 -0.012 0.000 1.898 24 A HA -0.192 4.127 4.320 -0.000 0.000 0.216 24 A C 2.404 179.985 177.584 -0.005 0.000 1.181 24 A CA 2.378 54.412 52.037 -0.005 0.000 0.620 24 A CB -0.942 18.059 19.000 0.001 0.000 0.819 24 A HN 0.495 nan 8.150 nan 0.000 0.442 25 T N 0.561 115.108 114.554 -0.011 0.000 2.777 25 T HA -0.040 4.310 4.350 -0.000 0.000 0.266 25 T C 1.636 176.325 174.700 -0.019 0.000 1.040 25 T CA 1.288 63.380 62.100 -0.012 0.000 1.141 25 T CB -0.355 68.497 68.868 -0.026 0.000 0.868 25 T HN 0.351 nan 8.240 nan 0.000 0.444 26 L N 1.101 122.309 121.223 -0.026 0.000 2.549 26 L HA -0.036 4.303 4.340 -0.000 0.000 0.229 26 L C 2.453 179.314 176.870 -0.014 0.000 1.158 26 L CA 0.758 55.583 54.840 -0.026 0.000 0.842 26 L CB -0.734 41.307 42.059 -0.030 0.000 0.952 26 L HN 0.301 nan 8.230 nan 0.000 0.452 27 T N -1.831 112.717 114.554 -0.010 0.000 3.014 27 T HA -0.096 4.254 4.350 -0.000 0.000 0.263 27 T C 1.947 176.646 174.700 -0.002 0.000 1.078 27 T CA 1.519 63.616 62.100 -0.004 0.000 1.135 27 T CB -0.115 68.752 68.868 -0.002 0.000 0.895 27 T HN 0.502 nan 8.240 nan 0.000 0.480 28 T N 0.083 114.636 114.554 -0.001 0.000 3.085 28 T HA 0.251 4.601 4.350 -0.000 0.000 0.263 28 T C 0.708 175.408 174.700 -0.000 0.000 1.127 28 T CA 0.122 62.223 62.100 0.002 0.000 1.103 28 T CB -0.360 68.513 68.868 0.008 0.000 0.921 28 T HN 0.206 nan 8.240 nan 0.000 0.510 29 L N 1.431 122.651 121.223 -0.004 0.000 2.379 29 L HA 0.635 4.975 4.340 -0.000 0.000 0.269 29 L C 0.326 177.195 176.870 -0.002 0.000 1.084 29 L CA -1.076 53.761 54.840 -0.005 0.000 0.802 29 L CB 0.956 43.008 42.059 -0.013 0.000 1.175 29 L HN 0.094 nan 8.230 nan 0.000 0.448 30 R N 0.967 121.467 120.500 0.000 0.000 2.739 30 R HA 0.422 4.761 4.340 -0.000 0.000 0.271 30 R C -1.298 175.006 176.300 0.006 0.000 1.010 30 R CA -0.885 55.217 56.100 0.003 0.000 0.897 30 R CB 1.783 32.085 30.300 0.003 0.000 1.236 30 R HN 0.231 nan 8.270 nan 0.000 0.466 31 V N 1.267 121.187 119.914 0.010 0.000 2.655 31 V HA 0.286 4.405 4.120 -0.000 0.000 0.300 31 V C 1.477 177.581 176.094 0.016 0.000 1.044 31 V CA 1.557 63.866 62.300 0.015 0.000 1.095 31 V CB 0.831 32.666 31.823 0.020 0.000 0.952 31 V HN 1.054 nan 8.190 nan 0.000 0.485 32 G N 3.763 112.575 108.800 0.020 0.000 2.176 32 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.232 32 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.232 32 G C 0.007 174.913 174.900 0.009 0.000 0.986 32 G CA 0.264 45.375 45.100 0.018 0.000 0.643 32 G HN 0.627 nan 8.290 nan 0.000 0.522 33 M N 1.326 120.932 119.600 0.011 0.000 2.342 33 M HA 0.717 5.197 4.480 -0.000 0.000 0.332 33 M C 0.623 176.935 176.300 0.021 0.000 1.166 33 M CA 0.013 55.318 55.300 0.008 0.000 1.086 33 M CB 1.271 33.874 32.600 0.004 0.000 1.541 33 M HN 0.596 nan 8.290 nan 0.000 0.462 34 A N 2.940 125.776 122.820 0.027 0.000 2.293 34 A HA 0.682 5.001 4.320 -0.000 0.000 0.302 34 A C -0.866 176.752 177.584 0.056 0.000 1.119 34 A CA -0.617 51.462 52.037 0.070 0.000 0.823 34 A CB 0.570 19.621 19.000 0.084 0.000 1.097 34 A HN 0.849 nan 8.150 nan 0.000 0.491 35 V N -0.095 119.873 119.914 0.090 0.000 2.962 35 V HA 0.746 4.866 4.120 -0.000 0.000 0.313 35 V C -0.518 175.631 176.094 0.093 0.000 1.099 35 V CA -0.926 61.408 62.300 0.057 0.000 0.971 35 V CB 1.291 33.131 31.823 0.028 0.000 1.028 35 V HN 0.768 nan 8.190 nan 0.000 0.430 36 L N 2.833 124.093 121.223 0.061 0.000 2.360 36 L HA 0.624 4.964 4.340 -0.000 0.000 0.271 36 L C -0.801 176.143 176.870 0.124 0.000 1.057 36 L CA -0.672 54.207 54.840 0.066 0.000 0.803 36 L CB 1.551 43.578 42.059 -0.052 0.000 1.207 36 L HN 0.431 nan 8.230 nan 0.000 0.445 37 L N 1.912 123.201 121.223 0.110 0.000 2.334 37 L HA 0.509 4.849 4.340 -0.000 0.000 0.273 37 L C -0.348 176.583 176.870 0.101 0.000 1.013 37 L CA -0.064 54.843 54.840 0.111 0.000 0.816 37 L CB 1.648 43.752 42.059 0.075 0.000 1.278 37 L HN 0.556 nan 8.230 nan 0.000 0.431 38 Q N 2.024 121.900 119.800 0.127 0.000 2.269 38 Q HA 0.441 4.780 4.340 -0.000 0.000 0.263 38 Q C -0.962 175.103 176.000 0.109 0.000 0.983 38 Q CA -0.906 54.952 55.803 0.092 0.000 0.777 38 Q CB 1.667 30.455 28.738 0.084 0.000 1.273 38 Q HN 0.502 nan 8.270 nan 0.000 0.440 39 R N 2.229 122.781 120.500 0.087 0.000 2.491 39 R HA 0.099 4.438 4.340 -0.000 0.000 0.283 39 R C -0.790 175.574 176.300 0.107 0.000 1.072 39 R CA 0.715 56.873 56.100 0.098 0.000 1.048 39 R CB 0.603 30.950 30.300 0.078 0.000 0.983 39 R HN 0.606 nan 8.270 nan 0.000 0.450 40 E N 2.581 122.861 120.200 0.134 0.000 3.666 40 E HA 0.083 4.432 4.350 -0.000 0.000 0.230 40 E C -0.011 176.655 176.600 0.109 0.000 1.235 40 E CA -0.063 56.420 56.400 0.138 0.000 1.096 40 E CB 0.952 30.782 29.700 0.218 0.000 1.287 40 E HN 0.818 nan 8.360 nan 0.000 0.406 41 S N -0.394 115.353 115.700 0.077 0.000 2.469 41 S HA -0.111 4.359 4.470 -0.000 0.000 0.238 41 S C 1.763 176.385 174.600 0.036 0.000 0.998 41 S CA 0.893 59.127 58.200 0.056 0.000 0.957 41 S CB -0.068 63.157 63.200 0.043 0.000 0.764 41 S HN 0.432 nan 8.310 nan 0.000 0.514 42 G N 1.123 109.944 108.800 0.035 0.000 2.985 42 G HA2 0.075 4.035 3.960 -0.000 0.000 0.209 42 G HA3 0.075 4.035 3.960 -0.000 0.000 0.209 42 G C 0.294 175.185 174.900 -0.014 0.000 1.165 42 G CA -0.584 44.521 45.100 0.009 0.000 0.776 42 G HN 0.549 nan 8.290 nan 0.000 0.541 43 N N 0.425 119.129 118.700 0.008 0.000 2.411 43 N HA 0.013 4.753 4.740 -0.000 0.000 0.261 43 N C 1.484 176.902 175.510 -0.152 0.000 1.248 43 N CA 0.196 53.226 53.050 -0.034 0.000 0.885 43 N CB 0.473 38.990 38.487 0.050 0.000 1.062 43 N HN 0.200 nan 8.380 nan 0.000 0.471 44 Q N 1.924 121.497 119.800 -0.378 0.000 2.436 44 Q HA -0.121 4.219 4.340 -0.000 0.000 0.209 44 Q C 0.255 175.939 176.000 -0.526 0.000 0.965 44 Q CA 1.070 56.566 55.803 -0.512 0.000 0.910 44 Q CB 0.135 28.455 28.738 -0.696 0.000 0.980 44 Q HN 0.777 nan 8.270 nan 0.000 0.491 45 Y N -1.037 119.245 120.300 -0.030 0.000 2.535 45 Y HA 0.229 4.779 4.550 -0.001 0.000 0.266 45 Y C 0.068 175.949 175.900 -0.032 0.000 1.088 45 Y CA -0.393 57.681 58.100 -0.043 0.000 1.285 45 Y CB 0.815 39.229 38.460 -0.078 0.000 1.166 45 Y HN -0.086 nan 8.280 nan 0.000 0.525 46 D N -0.143 120.308 120.400 0.085 0.000 2.591 46 D HA 0.087 4.727 4.640 -0.000 0.000 0.222 46 D C -0.725 175.605 176.300 0.050 0.000 1.360 46 D CA -0.528 53.510 54.000 0.063 0.000 0.967 46 D CB 0.714 41.554 40.800 0.068 0.000 1.456 46 D HN 0.133 nan 8.370 nan 0.000 0.588 47 D N 1.843 122.265 120.400 0.036 0.000 2.378 47 D HA -0.064 4.576 4.640 -0.000 0.000 0.227 47 D C 0.385 176.719 176.300 0.056 0.000 1.012 47 D CA 0.385 54.407 54.000 0.037 0.000 0.905 47 D CB 0.005 40.819 40.800 0.022 0.000 0.895 47 D HN 0.170 nan 8.370 nan 0.000 0.532 48 N N 0.251 118.990 118.700 0.066 0.000 2.235 48 N HA 0.213 4.953 4.740 -0.000 0.000 0.209 48 N C -0.040 175.537 175.510 0.111 0.000 1.122 48 N CA 0.008 53.105 53.050 0.077 0.000 0.845 48 N CB 0.491 39.017 38.487 0.065 0.000 1.004 48 N HN 0.255 nan 8.380 nan 0.000 0.499 49 A N 0.996 123.894 122.820 0.130 0.000 2.546 49 A HA 0.268 4.587 4.320 -0.000 0.000 0.243 49 A C 0.160 177.893 177.584 0.248 0.000 1.063 49 A CA 0.449 52.613 52.037 0.212 0.000 0.757 49 A CB -0.178 18.957 19.000 0.225 0.000 0.991 49 A HN 0.262 nan 8.150 nan 0.000 0.503 50 I N 2.766 123.514 120.570 0.297 0.000 2.529 50 I HA 0.190 4.359 4.170 -0.000 0.000 0.284 50 I C 0.277 176.417 176.117 0.038 0.000 1.088 50 I CA -0.282 61.122 61.300 0.172 0.000 1.062 50 I CB 2.021 40.092 38.000 0.120 0.000 1.218 50 I HN 0.725 nan 8.210 nan 0.000 0.442 51 S N 5.225 120.819 115.700 -0.175 0.000 2.632 51 S HA 0.746 5.216 4.470 -0.000 0.000 0.271 51 S C -0.342 174.117 174.600 -0.234 0.000 1.260 51 S CA -0.664 57.127 58.200 -0.681 0.000 1.010 51 S CB 2.198 64.996 63.200 -0.671 0.000 0.965 51 S HN 0.292 nan 8.310 nan 0.000 0.534 52 V N 1.590 121.261 119.914 -0.406 0.000 2.540 52 V HA 0.555 4.675 4.120 -0.000 0.000 0.302 52 V C -1.250 174.644 176.094 -0.334 0.000 1.035 52 V CA -0.589 61.603 62.300 -0.180 0.000 0.873 52 V CB 1.036 32.759 31.823 -0.167 0.000 0.992 52 V HN 0.980 nan 8.190 nan 0.000 0.428 53 W N 1.488 122.715 121.300 -0.123 0.000 2.864 53 W HA 0.672 5.332 4.660 -0.001 0.000 0.343 53 W C 0.515 176.963 176.519 -0.120 0.000 1.109 53 W CA -0.768 56.510 57.345 -0.113 0.000 1.192 53 W CB 1.338 30.729 29.460 -0.115 0.000 1.426 53 W HN 0.656 nan 8.180 nan 0.000 0.529 54 T N -1.023 113.605 114.554 0.123 0.000 2.788 54 T HA 0.133 4.483 4.350 -0.000 0.000 0.287 54 T C 0.814 175.496 174.700 -0.030 0.000 1.007 54 T CA -0.465 61.657 62.100 0.036 0.000 1.005 54 T CB 0.655 69.543 68.868 0.033 0.000 1.012 54 T HN 0.262 nan 8.240 nan 0.000 0.530 55 L N 0.586 121.779 121.223 -0.050 0.000 2.261 55 L HA -0.007 4.333 4.340 -0.000 0.000 0.216 55 L C 2.415 179.233 176.870 -0.086 0.000 1.114 55 L CA 1.644 56.421 54.840 -0.105 0.000 0.777 55 L CB -1.299 40.731 42.059 -0.047 0.000 0.910 55 L HN 0.726 nan 8.230 nan 0.000 0.440 56 Q N -1.936 117.873 119.800 0.016 0.000 2.222 56 Q HA 0.129 4.468 4.340 -0.000 0.000 0.206 56 Q C -0.416 175.741 176.000 0.262 0.000 0.877 56 Q CA -0.065 55.823 55.803 0.142 0.000 0.958 56 Q CB -0.049 28.748 28.738 0.099 0.000 1.075 56 Q HN 0.386 nan 8.270 nan 0.000 0.483 57 H N -1.543 117.589 119.070 0.104 0.000 2.756 57 H HA -0.166 4.390 4.556 -0.000 0.000 0.315 57 H C -0.680 174.879 175.328 0.386 0.000 1.210 57 H CA 0.612 56.758 56.048 0.162 0.000 1.150 57 H CB -1.670 28.070 29.762 -0.037 0.000 1.463 57 H HN 0.378 nan 8.280 nan 0.000 0.427 58 A N 0.784 123.854 122.820 0.416 0.000 2.318 58 A HA 0.527 4.847 4.320 -0.000 0.000 0.324 58 A C 0.350 178.020 177.584 0.143 0.000 1.170 58 A CA -0.839 51.380 52.037 0.302 0.000 0.810 58 A CB 0.916 19.995 19.000 0.132 0.000 1.198 58 A HN 0.333 nan 8.150 nan 0.000 0.484 59 K N 2.101 122.376 120.400 -0.209 0.000 2.448 59 K HA 0.304 4.624 4.320 -0.000 0.000 0.278 59 K C 0.102 176.422 176.600 -0.468 0.000 1.009 59 K CA 0.099 55.857 56.287 -0.882 0.000 0.995 59 K CB 0.275 32.139 32.500 -1.060 0.000 0.917 59 K HN 0.725 nan 8.250 nan 0.000 0.481 60 L N 2.139 123.058 121.223 -0.508 0.000 2.526 60 L HA 0.335 4.675 4.340 -0.000 0.000 0.210 60 L C 1.048 177.770 176.870 -0.247 0.000 1.048 60 L CA 0.408 55.077 54.840 -0.285 0.000 0.852 60 L CB 0.622 42.553 42.059 -0.214 0.000 1.128 60 L HN 0.994 nan 8.230 nan 0.000 0.482 61 G N -1.785 106.816 108.800 -0.332 0.000 2.441 61 G HA2 0.113 4.073 3.960 -0.000 0.000 0.222 61 G HA3 0.113 4.073 3.960 -0.000 0.000 0.222 61 G C -2.102 172.661 174.900 -0.229 0.000 1.254 61 G CA -0.653 44.366 45.100 -0.134 0.000 0.959 61 G HN -0.211 nan 8.290 nan 0.000 0.474 62 Y N -0.548 119.701 120.300 -0.085 0.000 2.576 62 Y HA 0.701 5.251 4.550 -0.000 0.000 0.346 62 Y C 0.628 176.489 175.900 -0.065 0.000 1.018 62 Y CA -0.842 57.227 58.100 -0.053 0.000 1.050 62 Y CB 1.805 40.258 38.460 -0.012 0.000 1.280 62 Y HN 0.506 nan 8.280 nan 0.000 0.474 63 I N 2.522 123.146 120.570 0.090 0.000 2.496 63 I HA 0.259 4.428 4.170 -0.000 0.000 0.285 63 I C 0.554 176.653 176.117 -0.029 0.000 1.080 63 I CA -0.502 60.794 61.300 -0.008 0.000 1.404 63 I CB 0.539 38.530 38.000 -0.014 0.000 1.403 63 I HN 0.760 nan 8.210 nan 0.000 0.539 64 A N 6.661 129.379 122.820 -0.170 0.000 2.613 64 A HA -0.098 4.222 4.320 -0.000 0.000 0.230 64 A C 1.597 179.011 177.584 -0.283 0.000 1.051 64 A CA 0.278 52.105 52.037 -0.350 0.000 0.754 64 A CB 0.008 18.427 19.000 -0.967 0.000 0.979 64 A HN 0.940 nan 8.150 nan 0.000 0.510 65 R N 0.751 121.169 120.500 -0.137 0.000 2.120 65 R HA -0.161 4.179 4.340 -0.000 0.000 0.234 65 R C 1.305 177.625 176.300 0.033 0.000 1.123 65 R CA 2.195 58.298 56.100 0.005 0.000 0.975 65 R CB -0.362 29.993 30.300 0.091 0.000 0.866 65 R HN 1.000 nan 8.270 nan 0.000 0.446 66 Y N -1.557 118.775 120.300 0.054 0.000 2.578 66 Y HA 0.186 4.736 4.550 -0.000 0.000 0.297 66 Y C 0.715 176.650 175.900 0.057 0.000 1.176 66 Y CA 0.008 58.136 58.100 0.046 0.000 1.315 66 Y CB -0.133 38.349 38.460 0.037 0.000 1.031 66 Y HN 0.030 nan 8.280 nan 0.000 0.524 67 Q N -0.334 119.380 119.800 -0.142 0.000 2.118 67 Q HA 0.184 4.523 4.340 -0.000 0.000 0.219 67 Q C 0.664 176.722 176.000 0.096 0.000 0.794 67 Q CA -0.177 55.617 55.803 -0.015 0.000 1.035 67 Q CB 0.244 28.933 28.738 -0.082 0.000 1.177 67 Q HN 0.582 nan 8.270 nan 0.000 0.478 68 N N 0.752 119.483 118.700 0.051 0.000 2.048 68 N HA -0.196 4.544 4.740 -0.000 0.000 0.193 68 N C 1.687 177.243 175.510 0.078 0.000 1.061 68 N CA 0.757 53.864 53.050 0.095 0.000 0.849 68 N CB 0.184 38.712 38.487 0.067 0.000 1.044 68 N HN 0.125 nan 8.380 nan 0.000 0.429 69 Q N 1.193 121.007 119.800 0.023 0.000 2.045 69 Q HA -0.204 4.136 4.340 -0.000 0.000 0.215 69 Q C -0.886 175.060 176.000 -0.090 0.000 1.026 69 Q CA 2.512 58.305 55.803 -0.016 0.000 0.885 69 Q CB -1.592 27.135 28.738 -0.019 0.000 0.984 69 Q HN 0.246 nan 8.270 nan 0.000 0.414 70 P HA -0.188 nan 4.420 nan 0.000 0.217 70 P C 0.927 177.962 177.300 -0.441 0.000 1.158 70 P CA 1.938 64.789 63.100 -0.415 0.000 0.887 70 P CB -0.395 30.887 31.700 -0.698 0.000 0.792 71 Y N -1.155 119.145 120.300 0.000 0.000 2.314 71 Y HA 0.145 4.695 4.550 -0.000 0.000 0.294 71 Y C 2.595 178.507 175.900 0.019 0.000 1.119 71 Y CA 0.577 58.680 58.100 0.006 0.000 1.179 71 Y CB -1.597 36.863 38.460 -0.000 0.000 1.025 71 Y HN -0.131 nan 8.280 nan 0.000 0.541 72 A N 0.017 122.920 122.820 0.137 0.000 1.892 72 A HA -0.235 4.085 4.320 -0.000 0.000 0.218 72 A C 2.291 179.913 177.584 0.063 0.000 1.188 72 A CA 2.565 54.662 52.037 0.099 0.000 0.631 72 A CB -1.340 17.707 19.000 0.079 0.000 0.822 72 A HN 0.425 nan 8.150 nan 0.000 0.447 73 T N 0.466 115.038 114.554 0.029 0.000 2.674 73 T HA -0.120 4.230 4.350 -0.000 0.000 0.265 73 T C 1.838 176.554 174.700 0.026 0.000 1.039 73 T CA 1.556 63.664 62.100 0.014 0.000 1.150 73 T CB -0.458 68.401 68.868 -0.014 0.000 0.864 73 T HN 0.382 nan 8.240 nan 0.000 0.427 74 L N 0.262 121.503 121.223 0.031 0.000 2.012 74 L HA -0.156 4.184 4.340 -0.000 0.000 0.210 74 L C 2.739 179.648 176.870 0.066 0.000 1.073 74 L CA 1.558 56.427 54.840 0.049 0.000 0.748 74 L CB -0.580 41.524 42.059 0.076 0.000 0.891 74 L HN 0.318 nan 8.230 nan 0.000 0.431 75 M N -0.740 118.911 119.600 0.085 0.000 2.159 75 M HA -0.210 4.269 4.480 -0.000 0.000 0.263 75 M C 1.473 177.808 176.300 0.058 0.000 1.063 75 M CA 1.442 56.790 55.300 0.079 0.000 1.110 75 M CB -0.432 32.223 32.600 0.092 0.000 1.374 75 M HN 0.170 nan 8.290 nan 0.000 0.411 76 D N 0.088 120.519 120.400 0.051 0.000 2.371 76 D HA -0.086 4.554 4.640 -0.000 0.000 0.221 76 D C 1.392 177.711 176.300 0.031 0.000 0.986 76 D CA 0.896 54.919 54.000 0.038 0.000 0.899 76 D CB -0.052 40.769 40.800 0.034 0.000 0.902 76 D HN 0.521 nan 8.370 nan 0.000 0.530 77 Q N -0.957 118.863 119.800 0.033 0.000 2.319 77 Q HA 0.275 4.614 4.340 -0.000 0.000 0.202 77 Q C 1.104 177.122 176.000 0.030 0.000 0.896 77 Q CA 0.301 56.120 55.803 0.027 0.000 0.942 77 Q CB 1.127 29.880 28.738 0.025 0.000 1.083 77 Q HN 0.239 nan 8.270 nan 0.000 0.510 78 G N 0.640 109.462 108.800 0.036 0.000 2.213 78 G HA2 -0.265 3.694 3.960 -0.000 0.000 0.226 78 G HA3 -0.265 3.694 3.960 -0.000 0.000 0.226 78 G C 0.037 174.964 174.900 0.044 0.000 0.992 78 G CA -0.431 44.691 45.100 0.035 0.000 0.632 78 G HN 0.315 nan 8.290 nan 0.000 0.511 79 Q N 0.243 120.076 119.800 0.054 0.000 2.364 79 Q HA 0.487 4.826 4.340 -0.000 0.000 0.267 79 Q C 0.160 176.209 176.000 0.083 0.000 0.999 79 Q CA 0.131 55.976 55.803 0.069 0.000 0.886 79 Q CB 0.437 29.221 28.738 0.078 0.000 1.243 79 Q HN 0.281 nan 8.270 nan 0.000 0.415 80 R N 2.157 122.713 120.500 0.094 0.000 2.196 80 R HA 0.362 4.702 4.340 -0.000 0.000 0.340 80 R C -0.722 175.685 176.300 0.177 0.000 1.043 80 R CA 0.047 56.212 56.100 0.109 0.000 0.883 80 R CB 0.287 30.637 30.300 0.084 0.000 1.078 80 R HN 0.421 nan 8.270 nan 0.000 0.462 81 L N 4.001 125.332 121.223 0.179 0.000 2.330 81 L HA 0.678 5.017 4.340 -0.000 0.000 0.271 81 L C -0.567 176.479 176.870 0.293 0.000 1.013 81 L CA -1.256 53.714 54.840 0.216 0.000 0.816 81 L CB 1.172 43.304 42.059 0.121 0.000 1.287 81 L HN 0.583 nan 8.230 nan 0.000 0.435 82 Y N -0.307 120.033 120.300 0.067 0.000 2.764 82 Y HA 0.889 5.439 4.550 -0.000 0.000 0.331 82 Y C -0.583 175.368 175.900 0.084 0.000 1.280 82 Y CA -1.134 56.996 58.100 0.050 0.000 1.065 82 Y CB 1.201 39.682 38.460 0.034 0.000 1.319 82 Y HN 0.558 nan 8.280 nan 0.000 0.453 83 G N 0.596 109.408 108.800 0.020 0.000 2.730 83 G HA2 0.724 4.684 3.960 -0.000 0.000 0.289 83 G HA3 0.724 4.684 3.960 -0.000 0.000 0.289 83 G C -2.126 172.796 174.900 0.036 0.000 1.341 83 G CA -1.072 43.995 45.100 -0.055 0.000 0.932 83 G HN 0.540 nan 8.290 nan 0.000 0.481 84 I N 0.736 121.345 120.570 0.064 0.000 2.569 84 I HA 0.248 4.418 4.170 -0.000 0.000 0.290 84 I C -0.016 176.132 176.117 0.051 0.000 1.088 84 I CA -0.779 60.568 61.300 0.079 0.000 1.047 84 I CB 1.720 39.805 38.000 0.142 0.000 1.237 84 I HN 0.154 nan 8.210 nan 0.000 0.421 85 V N 6.527 126.460 119.914 0.030 0.000 2.446 85 V HA 0.082 4.202 4.120 -0.000 0.000 0.276 85 V C 1.259 177.368 176.094 0.025 0.000 1.030 85 V CA 0.543 62.850 62.300 0.012 0.000 1.033 85 V CB 0.507 32.331 31.823 0.003 0.000 0.993 85 V HN 0.903 nan 8.190 nan 0.000 0.477 86 T N 3.835 118.402 114.554 0.021 0.000 3.042 86 T HA 0.176 4.526 4.350 -0.000 0.000 0.245 86 T C 0.389 175.110 174.700 0.036 0.000 1.029 86 T CA 0.499 62.619 62.100 0.033 0.000 1.120 86 T CB 0.446 69.333 68.868 0.031 0.000 0.917 86 T HN 0.370 nan 8.240 nan 0.000 0.467 87 V N 1.736 121.670 119.914 0.035 0.000 2.709 87 V HA 0.604 4.724 4.120 -0.000 0.000 0.308 87 V C -1.093 175.036 176.094 0.057 0.000 1.062 87 V CA -0.891 61.450 62.300 0.067 0.000 0.901 87 V CB 2.551 34.456 31.823 0.136 0.000 1.003 87 V HN 0.224 nan 8.190 nan 0.000 0.425 88 L N 3.437 124.704 121.223 0.072 0.000 2.470 88 L HA 0.639 4.979 4.340 -0.000 0.000 0.268 88 L C -1.783 175.132 176.870 0.075 0.000 0.964 88 L CA -0.185 54.689 54.840 0.056 0.000 0.839 88 L CB 2.168 44.240 42.059 0.023 0.000 1.276 88 L HN 0.708 nan 8.230 nan 0.000 0.403 89 D N 3.757 124.211 120.400 0.090 0.000 2.346 89 D HA 0.140 4.779 4.640 -0.000 0.000 0.255 89 D C 0.533 176.861 176.300 0.046 0.000 1.276 89 D CA -0.308 53.735 54.000 0.071 0.000 0.941 89 D CB 1.353 42.209 40.800 0.093 0.000 1.199 89 D HN 0.490 nan 8.370 nan 0.000 0.537 90 Q N 1.507 121.320 119.800 0.022 0.000 2.014 90 Q HA -0.251 4.089 4.340 -0.000 0.000 0.207 90 Q C 1.603 177.606 176.000 0.004 0.000 0.993 90 Q CA 1.548 57.355 55.803 0.007 0.000 0.850 90 Q CB -0.216 28.523 28.738 0.002 0.000 0.916 90 Q HN 0.665 nan 8.270 nan 0.000 0.417 91 Q N 0.350 120.152 119.800 0.004 0.000 2.096 91 Q HA -0.183 4.157 4.340 -0.000 0.000 0.208 91 Q C 1.296 177.295 176.000 -0.001 0.000 0.993 91 Q CA 1.441 57.243 55.803 -0.002 0.000 0.862 91 Q CB 0.155 28.892 28.738 -0.002 0.000 0.915 91 Q HN 0.078 nan 8.270 nan 0.000 0.416 92 K N 0.487 120.894 120.400 0.012 0.000 2.444 92 K HA 0.011 4.330 4.320 -0.000 0.000 0.193 92 K C -0.066 176.558 176.600 0.039 0.000 1.024 92 K CA 0.267 56.566 56.287 0.021 0.000 1.077 92 K CB 0.272 32.786 32.500 0.024 0.000 0.833 92 K HN 0.379 nan 8.250 nan 0.000 0.517 93 Q N 0.797 120.611 119.800 0.022 0.000 2.411 93 Q HA -0.234 4.106 4.340 -0.000 0.000 0.305 93 Q C -0.146 175.872 176.000 0.031 0.000 1.273 93 Q CA 0.772 56.575 55.803 0.001 0.000 0.895 93 Q CB -1.740 26.972 28.738 -0.043 0.000 1.198 93 Q HN 0.444 nan 8.270 nan 0.000 0.470 94 H N 0.276 119.330 119.070 -0.027 0.000 2.467 94 H HA 0.652 5.208 4.556 -0.000 0.000 0.326 94 H C -1.072 174.247 175.328 -0.015 0.000 1.094 94 H CA -0.615 55.423 56.048 -0.016 0.000 1.253 94 H CB 0.984 30.742 29.762 -0.006 0.000 1.439 94 H HN 0.297 nan 8.280 nan 0.000 0.479 95 L N 4.795 125.648 121.223 -0.617 0.000 2.464 95 L HA 0.373 4.712 4.340 -0.000 0.000 0.266 95 L C -1.110 175.506 176.870 -0.424 0.000 0.965 95 L CA -0.496 54.115 54.840 -0.382 0.000 0.833 95 L CB 2.150 44.088 42.059 -0.201 0.000 1.296 95 L HN 0.743 nan 8.230 nan 0.000 0.405 96 E N 4.774 124.831 120.200 -0.238 0.000 2.288 96 E HA 0.707 5.057 4.350 -0.000 0.000 0.268 96 E C -1.514 175.041 176.600 -0.074 0.000 0.885 96 E CA -0.729 55.591 56.400 -0.133 0.000 0.767 96 E CB 3.173 32.859 29.700 -0.024 0.000 1.220 96 E HN 0.415 nan 8.360 nan 0.000 0.427 97 L N 1.018 122.196 121.223 -0.075 0.000 2.359 97 L HA 0.608 4.948 4.340 -0.000 0.000 0.256 97 L C -0.887 175.937 176.870 -0.077 0.000 1.026 97 L CA -1.302 53.502 54.840 -0.061 0.000 0.828 97 L CB 1.565 43.576 42.059 -0.081 0.000 1.406 97 L HN 0.448 nan 8.230 nan 0.000 0.413 98 M N 2.215 121.781 119.600 -0.057 0.000 2.227 98 M HA 0.527 5.006 4.480 -0.000 0.000 0.335 98 M C -1.533 174.652 176.300 -0.191 0.000 1.053 98 M CA -0.164 55.059 55.300 -0.130 0.000 0.973 98 M CB 1.064 33.620 32.600 -0.073 0.000 1.623 98 M HN 0.393 nan 8.290 nan 0.000 0.434 99 L N 4.783 125.808 121.223 -0.331 0.000 2.350 99 L HA 0.477 4.817 4.340 -0.000 0.000 0.275 99 L C -1.228 175.371 176.870 -0.451 0.000 1.099 99 L CA -0.364 54.265 54.840 -0.352 0.000 0.808 99 L CB 0.834 42.595 42.059 -0.496 0.000 1.149 99 L HN 0.740 nan 8.230 nan 0.000 0.442 100 W N 2.112 123.134 121.300 -0.464 0.000 2.736 100 W HA 0.527 5.187 4.660 -0.000 0.000 0.335 100 W C -0.071 176.339 176.519 -0.183 0.000 1.059 100 W CA -0.591 56.508 57.345 -0.410 0.000 1.226 100 W CB 1.419 30.423 29.460 -0.761 0.000 1.416 100 W HN 0.312 nan 8.180 nan 0.000 0.505 101 R N 3.608 124.235 120.500 0.213 0.000 2.246 101 R HA 0.480 4.820 4.340 -0.000 0.000 0.332 101 R C -1.054 175.422 176.300 0.294 0.000 0.974 101 R CA -0.807 55.426 56.100 0.222 0.000 0.837 101 R CB 0.566 30.949 30.300 0.138 0.000 1.145 101 R HN 0.624 nan 8.270 nan 0.000 0.467 102 L N 4.775 126.193 121.223 0.325 0.000 2.349 102 L HA 0.324 4.664 4.340 -0.000 0.000 0.275 102 L C -0.504 176.449 176.870 0.140 0.000 1.115 102 L CA 0.635 55.621 54.840 0.243 0.000 0.820 102 L CB 0.787 42.942 42.059 0.161 0.000 1.135 102 L HN 0.860 nan 8.230 nan 0.000 0.445 103 E N 0.000 120.264 120.200 0.107 0.000 2.725 103 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 103 E CA 0.000 56.444 56.400 0.073 0.000 0.976 103 E CB 0.000 29.746 29.700 0.077 0.000 0.812 103 E HN 0.000 nan 8.360 nan 0.000 0.440