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 2bky_1_B DATA FIRST_RESID 9 DATA SEQUENCE SNVVLIGKKP VMNYVLAALT LLNQGVSEIV IKARGRAISK AVDTVEIVRN DATA SEQUENCE RFLPDKIEIK EIRVGSQVVT SQDGRQSRVS TIEIAIRKK 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 9 S HA 0.000 nan 4.470 nan 0.000 0.327 9 S C 0.000 174.602 174.600 0.004 0.000 1.055 9 S CA 0.000 58.202 58.200 0.004 0.000 1.107 9 S CB 0.000 63.202 63.200 0.002 0.000 0.593 10 N N 2.118 120.820 118.700 0.003 0.000 2.276 10 N HA 0.196 4.935 4.740 -0.001 0.000 0.212 10 N C -0.250 175.262 175.510 0.004 0.000 1.127 10 N CA 0.141 53.193 53.050 0.003 0.000 0.834 10 N CB 0.340 38.828 38.487 0.002 0.000 1.014 10 N HN 0.309 nan 8.380 nan 0.000 0.491 11 V N 0.894 120.811 119.914 0.005 0.000 2.427 11 V HA 0.330 4.450 4.120 -0.001 0.000 0.286 11 V C -0.106 175.995 176.094 0.012 0.000 1.034 11 V CA -0.911 61.391 62.300 0.004 0.000 0.893 11 V CB 1.970 33.793 31.823 -0.000 0.000 0.982 11 V HN -0.052 nan 8.190 nan 0.000 0.452 12 V N 6.210 126.132 119.914 0.013 0.000 2.294 12 V HA 0.331 4.450 4.120 -0.001 0.000 0.272 12 V C -0.020 176.066 176.094 -0.013 0.000 1.027 12 V CA -0.359 61.960 62.300 0.032 0.000 0.823 12 V CB 1.371 33.228 31.823 0.057 0.000 1.030 12 V HN 0.654 nan 8.190 nan 0.000 0.457 13 L N 6.042 127.256 121.223 -0.015 0.000 2.278 13 L HA 0.422 4.762 4.340 -0.001 0.000 0.287 13 L C -0.301 176.446 176.870 -0.205 0.000 1.072 13 L CA -0.459 54.336 54.840 -0.076 0.000 0.819 13 L CB 0.956 42.996 42.059 -0.032 0.000 1.176 13 L HN 0.426 nan 8.230 nan 0.000 0.435 14 I N 4.881 125.236 120.570 -0.358 0.000 2.496 14 I HA 0.225 4.395 4.170 -0.001 0.000 0.285 14 I C 0.919 176.762 176.117 -0.457 0.000 1.080 14 I CA 0.207 61.051 61.300 -0.759 0.000 1.404 14 I CB 0.573 38.245 38.000 -0.547 0.000 1.403 14 I HN 0.627 nan 8.210 nan 0.000 0.539 15 G N 6.041 114.580 108.800 -0.437 0.000 3.211 15 G HA2 0.353 4.313 3.960 -0.001 0.000 0.167 15 G HA3 0.353 4.313 3.960 -0.001 0.000 0.167 15 G C 0.432 175.381 174.900 0.083 0.000 1.212 15 G CA -0.211 44.875 45.100 -0.024 0.000 0.928 15 G HN 0.399 nan 8.290 nan 0.000 0.607 16 K N 0.344 120.829 120.400 0.143 0.000 2.404 16 K HA 0.223 4.543 4.320 -0.001 0.000 0.194 16 K C 0.717 177.407 176.600 0.150 0.000 1.023 16 K CA 0.030 56.386 56.287 0.115 0.000 1.094 16 K CB 0.245 32.784 32.500 0.066 0.000 0.841 16 K HN 0.271 nan 8.250 nan 0.000 0.523 17 K N 1.532 122.073 120.400 0.236 0.000 2.180 17 K HA 0.145 4.464 4.320 -0.001 0.000 0.251 17 K C -2.436 174.229 176.600 0.108 0.000 1.014 17 K CA -1.746 54.596 56.287 0.093 0.000 0.913 17 K CB -0.154 32.282 32.500 -0.107 0.000 1.008 17 K HN -0.188 nan 8.250 nan 0.000 0.490 18 P HA -0.141 nan 4.420 nan 0.000 0.265 18 P C 0.856 178.180 177.300 0.040 0.000 1.187 18 P CA 0.123 63.239 63.100 0.026 0.000 0.766 18 P CB 0.520 32.213 31.700 -0.012 0.000 0.820 19 V N 3.602 123.587 119.914 0.118 0.000 2.370 19 V HA -0.286 3.834 4.120 -0.001 0.000 0.252 19 V C 1.825 177.979 176.094 0.099 0.000 1.068 19 V CA 2.004 64.413 62.300 0.181 0.000 1.061 19 V CB -0.802 31.101 31.823 0.133 0.000 0.656 19 V HN 0.465 nan 8.190 nan 0.000 0.455 20 M N -0.250 119.365 119.600 0.026 0.000 2.279 20 M HA -0.137 4.343 4.480 -0.001 0.000 0.264 20 M C 1.949 178.184 176.300 -0.108 0.000 1.062 20 M CA 1.490 56.783 55.300 -0.012 0.000 1.099 20 M CB -1.653 30.952 32.600 0.008 0.000 1.394 20 M HN 0.559 nan 8.290 nan 0.000 0.426 21 N N -0.373 118.191 118.700 -0.226 0.000 2.166 21 N HA -0.189 4.550 4.740 -0.001 0.000 0.186 21 N C 1.630 176.900 175.510 -0.401 0.000 1.019 21 N CA 1.466 54.290 53.050 -0.377 0.000 0.856 21 N CB -0.220 37.912 38.487 -0.591 0.000 0.993 21 N HN 0.462 nan 8.380 nan 0.000 0.426 22 Y N 0.835 121.119 120.300 -0.026 0.000 2.286 22 Y HA -0.026 4.524 4.550 -0.000 0.000 0.293 22 Y C 2.543 178.417 175.900 -0.044 0.000 1.124 22 Y CA 0.121 58.205 58.100 -0.027 0.000 1.178 22 Y CB -0.426 38.026 38.460 -0.014 0.000 1.010 22 Y HN -0.190 nan 8.280 nan 0.000 0.536 23 V N 0.676 120.624 119.914 0.056 0.000 2.255 23 V HA -0.328 3.792 4.120 -0.001 0.000 0.247 23 V C 2.248 178.258 176.094 -0.140 0.000 1.051 23 V CA 1.880 64.160 62.300 -0.034 0.000 1.018 23 V CB -0.783 31.019 31.823 -0.036 0.000 0.641 23 V HN 0.417 nan 8.190 nan 0.000 0.445 24 L N -0.064 121.060 121.223 -0.165 0.000 2.083 24 L HA -0.160 4.180 4.340 -0.001 0.000 0.209 24 L C 2.737 179.536 176.870 -0.119 0.000 1.083 24 L CA 1.518 56.247 54.840 -0.185 0.000 0.752 24 L CB -0.859 41.103 42.059 -0.162 0.000 0.899 24 L HN 0.377 nan 8.230 nan 0.000 0.433 25 A N 0.159 122.934 122.820 -0.075 0.000 1.902 25 A HA -0.173 4.147 4.320 -0.001 0.000 0.217 25 A C 2.550 180.123 177.584 -0.019 0.000 1.181 25 A CA 1.784 53.803 52.037 -0.031 0.000 0.623 25 A CB -0.652 18.359 19.000 0.019 0.000 0.818 25 A HN 0.403 nan 8.150 nan 0.000 0.443 26 A N -0.217 122.596 122.820 -0.012 0.000 1.877 26 A HA -0.032 4.288 4.320 -0.001 0.000 0.216 26 A C 2.169 179.730 177.584 -0.038 0.000 1.186 26 A CA 1.454 53.484 52.037 -0.011 0.000 0.620 26 A CB -0.639 18.363 19.000 0.004 0.000 0.822 26 A HN 0.466 nan 8.150 nan 0.000 0.443 27 L N -0.660 120.513 121.223 -0.084 0.000 2.079 27 L HA -0.188 4.151 4.340 -0.001 0.000 0.210 27 L C 2.809 179.638 176.870 -0.068 0.000 1.081 27 L CA 1.816 56.595 54.840 -0.101 0.000 0.752 27 L CB -1.010 40.922 42.059 -0.213 0.000 0.896 27 L HN 0.370 nan 8.230 nan 0.000 0.433 28 T N 0.374 114.888 114.554 -0.066 0.000 2.674 28 T HA -0.176 4.173 4.350 -0.001 0.000 0.265 28 T C 1.982 176.665 174.700 -0.028 0.000 1.039 28 T CA 1.302 63.374 62.100 -0.046 0.000 1.150 28 T CB -0.282 68.558 68.868 -0.045 0.000 0.864 28 T HN 0.187 nan 8.240 nan 0.000 0.427 29 L N 0.378 121.588 121.223 -0.021 0.000 2.012 29 L HA -0.090 4.249 4.340 -0.001 0.000 0.210 29 L C 2.546 179.410 176.870 -0.009 0.000 1.073 29 L CA 1.246 56.079 54.840 -0.011 0.000 0.748 29 L CB -0.684 41.371 42.059 -0.005 0.000 0.891 29 L HN 0.247 nan 8.230 nan 0.000 0.431 30 L N -0.259 120.957 121.223 -0.011 0.000 2.046 30 L HA -0.232 4.107 4.340 -0.001 0.000 0.208 30 L C 2.338 179.205 176.870 -0.005 0.000 1.077 30 L CA 1.453 56.290 54.840 -0.005 0.000 0.747 30 L CB -0.574 41.484 42.059 -0.003 0.000 0.896 30 L HN 0.354 nan 8.230 nan 0.000 0.432 31 N N -0.014 118.679 118.700 -0.011 0.000 2.244 31 N HA -0.186 4.553 4.740 -0.001 0.000 0.183 31 N C 1.764 177.270 175.510 -0.006 0.000 1.016 31 N CA 1.022 54.067 53.050 -0.008 0.000 0.866 31 N CB 0.043 38.521 38.487 -0.015 0.000 0.980 31 N HN 0.310 nan 8.380 nan 0.000 0.430 32 Q N -1.094 118.701 119.800 -0.008 0.000 2.515 32 Q HA 0.127 4.467 4.340 -0.001 0.000 0.212 32 Q C 0.651 176.650 176.000 -0.003 0.000 0.970 32 Q CA 0.607 56.406 55.803 -0.006 0.000 0.941 32 Q CB 0.119 28.853 28.738 -0.007 0.000 0.998 32 Q HN 0.529 nan 8.270 nan 0.000 0.518 33 G N 0.086 108.885 108.800 -0.002 0.000 2.157 33 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.239 33 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.239 33 G C 0.140 175.040 174.900 0.001 0.000 0.982 33 G CA -0.066 45.034 45.100 0.000 0.000 0.650 33 G HN 0.206 nan 8.290 nan 0.000 0.527 34 V N 1.741 121.655 119.914 -0.000 0.000 2.529 34 V HA 0.261 4.380 4.120 -0.001 0.000 0.292 34 V C 1.794 177.889 176.094 0.002 0.000 1.028 34 V CA 1.047 63.347 62.300 0.001 0.000 1.074 34 V CB 1.258 33.081 31.823 -0.000 0.000 0.958 34 V HN 0.391 nan 8.190 nan 0.000 0.481 35 S N 3.080 118.781 115.700 0.002 0.000 2.368 35 S HA -0.063 4.407 4.470 -0.001 0.000 0.224 35 S C 0.692 175.295 174.600 0.004 0.000 1.029 35 S CA 0.926 59.128 58.200 0.003 0.000 0.988 35 S CB 0.035 63.236 63.200 0.003 0.000 0.838 35 S HN 0.874 nan 8.310 nan 0.000 0.462 36 E N 0.265 120.467 120.200 0.003 0.000 2.292 36 E HA 0.573 4.923 4.350 -0.001 0.000 0.272 36 E C -1.166 175.436 176.600 0.003 0.000 0.881 36 E CA -0.710 55.693 56.400 0.004 0.000 0.754 36 E CB 1.360 31.062 29.700 0.003 0.000 1.201 36 E HN 0.369 nan 8.360 nan 0.000 0.425 37 I N 0.183 120.756 120.570 0.004 0.000 2.892 37 I HA 0.713 4.882 4.170 -0.001 0.000 0.306 37 I C -1.284 174.835 176.117 0.003 0.000 1.078 37 I CA -1.115 60.187 61.300 0.004 0.000 1.032 37 I CB 2.152 40.155 38.000 0.005 0.000 1.229 37 I HN 0.213 nan 8.210 nan 0.000 0.435 38 V N 5.111 125.026 119.914 0.001 0.000 2.444 38 V HA 0.431 4.550 4.120 -0.001 0.000 0.294 38 V C -0.230 175.861 176.094 -0.006 0.000 1.022 38 V CA -0.496 61.802 62.300 -0.003 0.000 0.850 38 V CB 1.502 33.322 31.823 -0.005 0.000 0.992 38 V HN 0.444 nan 8.190 nan 0.000 0.426 39 I N 5.065 125.629 120.570 -0.010 0.000 2.315 39 I HA 0.487 4.657 4.170 -0.001 0.000 0.291 39 I C 0.260 176.356 176.117 -0.036 0.000 1.006 39 I CA -0.519 60.768 61.300 -0.022 0.000 1.265 39 I CB 1.029 39.018 38.000 -0.017 0.000 1.387 39 I HN 0.587 nan 8.210 nan 0.000 0.475 40 K N 4.809 125.177 120.400 -0.052 0.000 2.318 40 K HA 0.936 5.255 4.320 -0.001 0.000 0.249 40 K C -0.910 175.641 176.600 -0.082 0.000 0.942 40 K CA -0.808 55.447 56.287 -0.053 0.000 0.808 40 K CB 3.103 35.579 32.500 -0.040 0.000 1.189 40 K HN 0.715 nan 8.250 nan 0.000 0.428 41 A N 2.267 125.045 122.820 -0.069 0.000 2.610 41 A HA 0.682 5.002 4.320 -0.001 0.000 0.291 41 A C -1.440 176.111 177.584 -0.054 0.000 1.086 41 A CA -0.921 51.068 52.037 -0.080 0.000 0.677 41 A CB 1.472 20.413 19.000 -0.099 0.000 1.278 41 A HN 0.729 nan 8.150 nan 0.000 0.414 42 R N 0.015 120.485 120.500 -0.051 0.000 2.750 42 R HA 0.697 5.037 4.340 -0.001 0.000 0.281 42 R C 0.724 177.005 176.300 -0.032 0.000 0.972 42 R CA 0.002 56.081 56.100 -0.035 0.000 0.912 42 R CB 1.836 32.118 30.300 -0.029 0.000 1.187 42 R HN 2.181 nan 8.270 nan 0.000 0.464 43 G N 1.610 110.396 108.800 -0.023 0.000 2.574 43 G HA2 -0.394 3.566 3.960 -0.001 0.000 0.286 43 G HA3 -0.394 3.566 3.960 -0.001 0.000 0.286 43 G C 0.617 175.505 174.900 -0.020 0.000 1.212 43 G CA 0.445 45.533 45.100 -0.018 0.000 0.979 43 G HN 0.676 nan 8.290 nan 0.000 0.557 44 R N 0.796 121.286 120.500 -0.016 0.000 2.241 44 R HA 0.138 4.477 4.340 -0.001 0.000 0.224 44 R C 2.996 179.284 176.300 -0.021 0.000 1.101 44 R CA 1.437 57.529 56.100 -0.014 0.000 0.995 44 R CB -0.428 29.868 30.300 -0.007 0.000 0.870 44 R HN 0.664 nan 8.270 nan 0.000 0.463 45 A N 1.030 123.829 122.820 -0.034 0.000 2.121 45 A HA -0.076 4.244 4.320 -0.001 0.000 0.218 45 A C 1.968 179.514 177.584 -0.062 0.000 1.154 45 A CA 0.739 52.742 52.037 -0.058 0.000 0.679 45 A CB -0.381 18.566 19.000 -0.090 0.000 0.795 45 A HN 0.189 nan 8.150 nan 0.000 0.458 46 I N -0.084 120.460 120.570 -0.044 0.000 2.248 46 I HA -0.290 3.880 4.170 -0.001 0.000 0.248 46 I C 2.604 178.704 176.117 -0.029 0.000 1.107 46 I CA 1.539 62.816 61.300 -0.037 0.000 1.373 46 I CB -0.232 37.753 38.000 -0.026 0.000 1.055 46 I HN 0.261 nan 8.210 nan 0.000 0.418 47 S N 0.279 115.967 115.700 -0.020 0.000 2.368 47 S HA -0.251 4.218 4.470 -0.001 0.000 0.225 47 S C 1.997 176.593 174.600 -0.006 0.000 1.030 47 S CA 1.455 59.650 58.200 -0.009 0.000 0.999 47 S CB -0.263 62.936 63.200 -0.002 0.000 0.844 47 S HN 0.387 nan 8.310 nan 0.000 0.459 48 K N 1.273 121.664 120.400 -0.014 0.000 2.211 48 K HA 0.027 4.346 4.320 -0.001 0.000 0.203 48 K C 2.160 178.744 176.600 -0.026 0.000 1.050 48 K CA 0.901 57.184 56.287 -0.007 0.000 0.945 48 K CB -0.274 32.221 32.500 -0.009 0.000 0.732 48 K HN 0.301 nan 8.250 nan 0.000 0.451 49 A N 0.546 123.331 122.820 -0.058 0.000 1.877 49 A HA -0.113 4.207 4.320 -0.001 0.000 0.216 49 A C 2.190 179.763 177.584 -0.018 0.000 1.186 49 A CA 1.605 53.608 52.037 -0.058 0.000 0.620 49 A CB -0.645 18.315 19.000 -0.068 0.000 0.822 49 A HN 0.150 nan 8.150 nan 0.000 0.443 50 V N 0.431 120.338 119.914 -0.010 0.000 2.343 50 V HA -0.245 3.875 4.120 -0.001 0.000 0.247 50 V C 2.352 178.455 176.094 0.016 0.000 1.051 50 V CA 2.472 64.774 62.300 0.002 0.000 1.036 50 V CB -0.815 31.009 31.823 0.002 0.000 0.654 50 V HN 0.673 nan 8.190 nan 0.000 0.451 51 D N -0.270 120.142 120.400 0.021 0.000 2.144 51 D HA -0.157 4.483 4.640 -0.001 0.000 0.199 51 D C 2.194 178.527 176.300 0.055 0.000 0.984 51 D CA 1.770 55.792 54.000 0.037 0.000 0.834 51 D CB -0.092 40.732 40.800 0.039 0.000 0.955 51 D HN 0.390 nan 8.370 nan 0.000 0.465 52 T N -0.692 113.896 114.554 0.056 0.000 2.652 52 T HA -0.134 4.215 4.350 -0.001 0.000 0.267 52 T C 2.091 176.832 174.700 0.068 0.000 1.039 52 T CA 1.347 63.493 62.100 0.076 0.000 1.153 52 T CB -0.453 68.459 68.868 0.075 0.000 0.863 52 T HN -0.011 nan 8.240 nan 0.000 0.428 53 V N 1.682 121.624 119.914 0.046 0.000 2.332 53 V HA -0.149 3.971 4.120 -0.001 0.000 0.248 53 V C 2.690 178.815 176.094 0.052 0.000 1.055 53 V CA 1.585 63.910 62.300 0.042 0.000 1.038 53 V CB -0.533 31.305 31.823 0.026 0.000 0.651 53 V HN 0.401 nan 8.190 nan 0.000 0.450 54 E N -0.118 120.112 120.200 0.048 0.000 2.106 54 E HA -0.125 4.224 4.350 -0.001 0.000 0.192 54 E C 2.135 178.775 176.600 0.067 0.000 0.984 54 E CA 1.246 57.674 56.400 0.047 0.000 0.806 54 E CB -0.252 29.470 29.700 0.035 0.000 0.750 54 E HN 0.593 nan 8.360 nan 0.000 0.458 55 I N 0.277 120.903 120.570 0.094 0.000 2.252 55 I HA -0.215 3.954 4.170 -0.001 0.000 0.245 55 I C 2.382 178.637 176.117 0.231 0.000 1.102 55 I CA 0.538 61.927 61.300 0.147 0.000 1.385 55 I CB -0.227 37.885 38.000 0.188 0.000 1.064 55 I HN -0.078 nan 8.210 nan 0.000 0.414 56 V N 1.972 122.005 119.914 0.198 0.000 2.287 56 V HA -0.293 3.827 4.120 -0.001 0.000 0.248 56 V C 2.606 178.797 176.094 0.162 0.000 1.053 56 V CA 2.443 64.863 62.300 0.200 0.000 1.027 56 V CB -0.870 31.010 31.823 0.096 0.000 0.646 56 V HN 0.552 nan 8.190 nan 0.000 0.447 57 R N -0.123 120.436 120.500 0.099 0.000 2.240 57 R HA 0.031 4.371 4.340 -0.001 0.000 0.203 57 R C 1.492 177.822 176.300 0.050 0.000 1.011 57 R CA 1.676 57.815 56.100 0.066 0.000 1.007 57 R CB -0.335 29.992 30.300 0.044 0.000 0.911 57 R HN 0.549 nan 8.270 nan 0.000 0.468 58 N N 0.165 118.891 118.700 0.045 0.000 2.571 58 N HA 0.077 4.817 4.740 -0.001 0.000 0.195 58 N C 1.687 177.172 175.510 -0.041 0.000 1.040 58 N CA -0.003 53.050 53.050 0.005 0.000 0.890 58 N CB 0.200 38.687 38.487 -0.000 0.000 1.233 58 N HN 0.067 nan 8.380 nan 0.000 0.435 59 R N -0.412 120.041 120.500 -0.079 0.000 2.080 59 R HA 0.123 4.462 4.340 -0.001 0.000 0.222 59 R C 0.839 176.873 176.300 -0.442 0.000 1.107 59 R CA 1.239 57.151 56.100 -0.313 0.000 0.980 59 R CB 0.039 30.054 30.300 -0.474 0.000 0.879 59 R HN 0.171 nan 8.270 nan 0.000 0.439 60 F N -0.627 119.327 119.950 0.007 0.000 2.500 60 F HA 0.237 4.764 4.527 -0.001 0.000 0.285 60 F C 0.870 176.674 175.800 0.005 0.000 1.088 60 F CA 0.124 58.127 58.000 0.006 0.000 1.432 60 F CB 0.594 39.598 39.000 0.007 0.000 1.131 60 F HN -0.138 nan 8.300 nan 0.000 0.582 61 L N 1.806 123.132 121.223 0.171 0.000 2.913 61 L HA 0.305 4.645 4.340 -0.001 0.000 0.283 61 L C -2.574 174.331 176.870 0.057 0.000 1.336 61 L CA -1.630 53.270 54.840 0.100 0.000 0.815 61 L CB 0.320 42.435 42.059 0.095 0.000 1.188 61 L HN -0.251 nan 8.230 nan 0.000 0.551 62 P HA -0.056 nan 4.420 nan 0.000 0.268 62 P C 0.499 177.810 177.300 0.018 0.000 1.204 62 P CA 0.878 63.988 63.100 0.017 0.000 0.768 62 P CB 1.287 32.986 31.700 -0.002 0.000 0.842 63 D N 1.239 121.648 120.400 0.015 0.000 3.006 63 D HA -0.129 4.511 4.640 -0.001 0.000 0.205 63 D C 0.692 177.002 176.300 0.016 0.000 1.075 63 D CA 1.778 55.785 54.000 0.013 0.000 1.000 63 D CB -1.471 39.334 40.800 0.010 0.000 1.097 63 D HN 0.733 nan 8.370 nan 0.000 0.426 64 K N -1.107 119.306 120.400 0.022 0.000 2.481 64 K HA 0.337 4.657 4.320 -0.001 0.000 0.210 64 K C 0.152 176.766 176.600 0.024 0.000 1.161 64 K CA -0.284 56.017 56.287 0.023 0.000 1.023 64 K CB 1.208 33.726 32.500 0.029 0.000 0.971 64 K HN 0.306 nan 8.250 nan 0.000 0.577 65 I N 2.559 123.144 120.570 0.025 0.000 2.530 65 I HA 0.204 4.374 4.170 -0.001 0.000 0.297 65 I C -0.248 175.880 176.117 0.019 0.000 1.011 65 I CA -0.768 60.546 61.300 0.024 0.000 1.107 65 I CB 1.741 39.760 38.000 0.032 0.000 1.285 65 I HN 0.142 nan 8.210 nan 0.000 0.436 66 E N 5.744 125.953 120.200 0.015 0.000 2.312 66 E HA 0.615 4.964 4.350 -0.001 0.000 0.267 66 E C -1.220 175.387 176.600 0.012 0.000 0.894 66 E CA -0.812 55.596 56.400 0.012 0.000 0.773 66 E CB 2.538 32.244 29.700 0.010 0.000 1.241 66 E HN 0.386 nan 8.360 nan 0.000 0.432 67 I N 3.098 123.674 120.570 0.010 0.000 2.337 67 I HA 0.086 4.256 4.170 -0.001 0.000 0.291 67 I C 0.934 177.055 176.117 0.006 0.000 1.046 67 I CA -0.621 60.684 61.300 0.008 0.000 1.324 67 I CB 0.845 38.850 38.000 0.008 0.000 1.409 67 I HN 0.453 nan 8.210 nan 0.000 0.494 68 K N 4.727 125.130 120.400 0.005 0.000 2.137 68 K HA 0.182 4.501 4.320 -0.001 0.000 0.202 68 K C 0.122 176.724 176.600 0.002 0.000 1.052 68 K CA 0.975 57.264 56.287 0.004 0.000 0.961 68 K CB 0.171 32.673 32.500 0.004 0.000 0.741 68 K HN 0.601 nan 8.250 nan 0.000 0.452 69 E N -0.238 119.963 120.200 0.002 0.000 2.352 69 E HA 0.397 4.746 4.350 -0.001 0.000 0.280 69 E C -1.065 175.534 176.600 -0.001 0.000 0.930 69 E CA -0.358 56.042 56.400 0.000 0.000 0.765 69 E CB 2.484 32.184 29.700 -0.001 0.000 1.219 69 E HN -0.091 nan 8.360 nan 0.000 0.434 70 I N 2.238 122.807 120.570 -0.001 0.000 2.433 70 I HA 0.414 4.584 4.170 -0.001 0.000 0.292 70 I C -0.454 175.660 176.117 -0.004 0.000 1.001 70 I CA -0.721 60.578 61.300 -0.003 0.000 1.119 70 I CB 1.474 39.473 38.000 -0.002 0.000 1.289 70 I HN 0.224 nan 8.210 nan 0.000 0.438 71 R N 5.641 126.137 120.500 -0.006 0.000 2.288 71 R HA 0.590 4.929 4.340 -0.001 0.000 0.326 71 R C -1.269 175.026 176.300 -0.008 0.000 0.959 71 R CA -0.721 55.375 56.100 -0.006 0.000 0.834 71 R CB 1.929 32.224 30.300 -0.007 0.000 1.157 71 R HN 0.295 nan 8.270 nan 0.000 0.470 72 V N 2.750 122.660 119.914 -0.007 0.000 2.347 72 V HA 0.605 4.725 4.120 -0.001 0.000 0.280 72 V C 0.498 176.588 176.094 -0.007 0.000 1.021 72 V CA -0.508 61.787 62.300 -0.008 0.000 0.847 72 V CB 1.489 33.309 31.823 -0.006 0.000 0.990 72 V HN 0.970 nan 8.190 nan 0.000 0.444 73 G N 2.661 111.456 108.800 -0.009 0.000 2.816 73 G HA2 0.738 4.697 3.960 -0.001 0.000 0.288 73 G HA3 0.738 4.697 3.960 -0.001 0.000 0.288 73 G C -1.120 173.775 174.900 -0.008 0.000 1.334 73 G CA -0.632 44.463 45.100 -0.008 0.000 0.978 73 G HN 0.710 nan 8.290 nan 0.000 0.493 74 S N -1.090 114.606 115.700 -0.007 0.000 2.533 74 S HA 0.602 5.071 4.470 -0.001 0.000 0.271 74 S C -1.167 173.429 174.600 -0.007 0.000 1.143 74 S CA -0.615 57.581 58.200 -0.007 0.000 0.891 74 S CB 1.610 64.806 63.200 -0.006 0.000 1.105 74 S HN 0.951 nan 8.310 nan 0.000 0.468 75 Q N 2.191 121.987 119.800 -0.007 0.000 2.397 75 Q HA 0.727 5.066 4.340 -0.001 0.000 0.275 75 Q C -1.526 174.471 176.000 -0.005 0.000 1.090 75 Q CA -1.076 54.723 55.803 -0.006 0.000 0.809 75 Q CB 1.732 30.466 28.738 -0.007 0.000 1.362 75 Q HN 0.404 nan 8.270 nan 0.000 0.431 76 V N 2.261 122.173 119.914 -0.004 0.000 2.406 76 V HA 0.232 4.351 4.120 -0.001 0.000 0.272 76 V C -0.202 175.890 176.094 -0.004 0.000 1.043 76 V CA -0.593 61.705 62.300 -0.004 0.000 0.915 76 V CB 1.320 33.141 31.823 -0.003 0.000 0.988 76 V HN 0.627 nan 8.190 nan 0.000 0.466 77 V N 4.726 124.638 119.914 -0.004 0.000 2.364 77 V HA 0.349 4.469 4.120 -0.001 0.000 0.272 77 V C 0.409 176.501 176.094 -0.003 0.000 1.036 77 V CA -0.182 62.115 62.300 -0.004 0.000 0.880 77 V CB 1.418 33.239 31.823 -0.004 0.000 0.991 77 V HN 0.941 nan 8.190 nan 0.000 0.460 78 T N 3.955 118.507 114.554 -0.002 0.000 2.770 78 T HA 0.385 4.735 4.350 -0.001 0.000 0.283 78 T C 0.204 174.903 174.700 -0.002 0.000 0.988 78 T CA -0.299 61.800 62.100 -0.002 0.000 0.957 78 T CB 1.243 70.110 68.868 -0.002 0.000 0.930 78 T HN 0.636 nan 8.240 nan 0.000 0.443 79 S N 2.134 117.833 115.700 -0.001 0.000 2.632 79 S HA 0.175 4.645 4.470 -0.001 0.000 0.271 79 S C 1.565 176.164 174.600 -0.001 0.000 1.260 79 S CA -0.862 57.337 58.200 -0.001 0.000 1.010 79 S CB 1.422 64.622 63.200 -0.001 0.000 0.965 79 S HN 0.857 nan 8.310 nan 0.000 0.534 80 Q N 1.127 120.926 119.800 -0.001 0.000 2.152 80 Q HA -0.235 4.105 4.340 -0.001 0.000 0.206 80 Q C 0.866 176.866 176.000 -0.000 0.000 0.985 80 Q CA 2.009 57.812 55.803 -0.001 0.000 0.863 80 Q CB -0.166 28.572 28.738 -0.000 0.000 0.904 80 Q HN 0.805 nan 8.270 nan 0.000 0.422 81 D N -2.167 118.233 120.400 -0.000 0.000 2.328 81 D HA 0.075 4.714 4.640 -0.001 0.000 0.226 81 D C 1.036 177.335 176.300 -0.000 0.000 1.066 81 D CA 0.814 54.814 54.000 -0.000 0.000 0.861 81 D CB 0.153 40.953 40.800 -0.000 0.000 0.912 81 D HN 0.435 nan 8.370 nan 0.000 0.521 82 G N 0.467 109.267 108.800 -0.001 0.000 2.195 82 G HA2 -0.333 3.626 3.960 -0.001 0.000 0.246 82 G HA3 -0.333 3.626 3.960 -0.001 0.000 0.246 82 G C 0.371 175.271 174.900 -0.001 0.000 0.984 82 G CA 0.010 45.109 45.100 -0.001 0.000 0.633 82 G HN 0.602 nan 8.290 nan 0.000 0.525 83 R N 0.917 121.416 120.500 -0.001 0.000 2.623 83 R HA 0.442 4.781 4.340 -0.001 0.000 0.271 83 R C -0.031 176.268 176.300 -0.001 0.000 1.043 83 R CA 0.463 56.562 56.100 -0.001 0.000 1.083 83 R CB 0.172 30.472 30.300 -0.001 0.000 0.974 83 R HN 0.470 nan 8.270 nan 0.000 0.436 84 Q N 1.235 121.034 119.800 -0.001 0.000 2.394 84 Q HA 0.385 4.724 4.340 -0.001 0.000 0.273 84 Q C -1.245 174.754 176.000 -0.002 0.000 1.089 84 Q CA -0.852 54.950 55.803 -0.002 0.000 0.812 84 Q CB 2.572 31.309 28.738 -0.002 0.000 1.353 84 Q HN 0.826 nan 8.270 nan 0.000 0.438 85 S N 0.852 116.551 115.700 -0.002 0.000 2.638 85 S HA 0.688 5.158 4.470 -0.001 0.000 0.274 85 S C -1.269 173.329 174.600 -0.003 0.000 1.157 85 S CA -1.034 57.165 58.200 -0.003 0.000 0.826 85 S CB 2.311 65.510 63.200 -0.003 0.000 1.139 85 S HN 0.612 nan 8.310 nan 0.000 0.474 86 R N 0.623 121.121 120.500 -0.004 0.000 2.494 86 R HA 0.772 5.112 4.340 -0.001 0.000 0.305 86 R C -1.849 174.448 176.300 -0.005 0.000 0.959 86 R CA -0.587 55.510 56.100 -0.004 0.000 0.864 86 R CB 1.571 31.869 30.300 -0.004 0.000 1.159 86 R HN 0.632 nan 8.270 nan 0.000 0.446 87 V N 2.725 122.635 119.914 -0.006 0.000 2.638 87 V HA 0.317 4.437 4.120 -0.001 0.000 0.306 87 V C -0.285 175.804 176.094 -0.009 0.000 1.052 87 V CA -0.844 61.452 62.300 -0.008 0.000 0.885 87 V CB 2.153 33.971 31.823 -0.009 0.000 0.999 87 V HN 0.846 nan 8.190 nan 0.000 0.424 88 S N 2.902 118.596 115.700 -0.010 0.000 2.585 88 S HA 0.586 5.056 4.470 -0.001 0.000 0.273 88 S C 0.290 174.881 174.600 -0.015 0.000 1.339 88 S CA -0.305 57.888 58.200 -0.011 0.000 1.028 88 S CB 1.068 64.262 63.200 -0.011 0.000 0.906 88 S HN 1.024 nan 8.310 nan 0.000 0.528 89 T N -0.219 114.326 114.554 -0.015 0.000 2.906 89 T HA 0.773 5.123 4.350 -0.001 0.000 0.295 89 T C -0.705 173.984 174.700 -0.018 0.000 1.061 89 T CA -0.716 61.373 62.100 -0.019 0.000 1.000 89 T CB 1.070 69.927 68.868 -0.017 0.000 1.103 89 T HN 0.521 nan 8.240 nan 0.000 0.486 90 I N 0.593 121.150 120.570 -0.023 0.000 2.686 90 I HA 0.547 4.717 4.170 -0.001 0.000 0.295 90 I C -1.401 174.701 176.117 -0.024 0.000 1.114 90 I CA -0.804 60.483 61.300 -0.021 0.000 1.038 90 I CB 2.198 40.185 38.000 -0.021 0.000 1.238 90 I HN 0.844 nan 8.210 nan 0.000 0.420 91 E N 7.376 127.565 120.200 -0.018 0.000 2.275 91 E HA 0.532 4.882 4.350 -0.001 0.000 0.270 91 E C -1.418 175.175 176.600 -0.012 0.000 0.882 91 E CA -0.595 55.795 56.400 -0.017 0.000 0.758 91 E CB 2.989 32.681 29.700 -0.014 0.000 1.195 91 E HN 0.392 nan 8.360 nan 0.000 0.419 92 I N 2.092 122.655 120.570 -0.012 0.000 2.439 92 I HA 0.407 4.577 4.170 -0.001 0.000 0.283 92 I C -0.463 175.652 176.117 -0.003 0.000 1.023 92 I CA -0.761 60.535 61.300 -0.006 0.000 1.100 92 I CB 1.713 39.710 38.000 -0.004 0.000 1.238 92 I HN 0.495 nan 8.210 nan 0.000 0.445 93 A N 8.314 131.134 122.820 -0.001 0.000 2.276 93 A HA 0.805 5.125 4.320 -0.001 0.000 0.300 93 A C -0.296 177.290 177.584 0.004 0.000 1.235 93 A CA -0.372 51.666 52.037 0.001 0.000 0.867 93 A CB 0.345 19.345 19.000 0.000 0.000 1.137 93 A HN 0.782 nan 8.150 nan 0.000 0.527 94 I N -0.177 120.397 120.570 0.006 0.000 2.740 94 I HA 0.914 5.083 4.170 -0.001 0.000 0.303 94 I C -0.498 175.625 176.117 0.009 0.000 1.044 94 I CA -1.133 60.172 61.300 0.009 0.000 1.064 94 I CB 2.133 40.141 38.000 0.013 0.000 1.249 94 I HN 0.719 nan 8.210 nan 0.000 0.433 95 R N 2.846 123.352 120.500 0.010 0.000 2.774 95 R HA 0.464 4.804 4.340 -0.001 0.000 0.272 95 R C -1.186 175.121 176.300 0.012 0.000 1.000 95 R CA -0.900 55.205 56.100 0.009 0.000 0.906 95 R CB 2.119 32.424 30.300 0.007 0.000 1.227 95 R HN 0.647 nan 8.270 nan 0.000 0.468 96 K N 2.803 123.210 120.400 0.011 0.000 2.368 96 K HA 0.088 4.408 4.320 -0.001 0.000 0.282 96 K C 0.098 176.704 176.600 0.011 0.000 1.035 96 K CA -0.060 56.235 56.287 0.013 0.000 0.973 96 K CB 0.883 33.391 32.500 0.012 0.000 0.957 96 K HN 0.412 nan 8.250 nan 0.000 0.474 97 K N 0.000 120.407 120.400 0.012 0.000 2.780 97 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 97 K CA 0.000 56.293 56.287 0.010 0.000 0.838 97 K CB 0.000 32.507 32.500 0.011 0.000 1.064 97 K HN 0.000 nan 8.250 nan 0.000 0.543