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 3nmj_1_D DATA FIRST_RESID 1 DATA SEQUENCE ADLEDNMETL NDNLKVIEKA DNAAQVKDAL TKMRAAALDA QKATPPKLED DATA SEQUENCE KSPDSPEMCD FAAGFAILVG QIDDALKLAN EGKVKEAQAA AEQLKTTCNA DATA SEQUENCE CHQKYR 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.576 177.584 -0.013 0.000 1.274 1 A CA 0.000 52.029 52.037 -0.013 0.000 0.836 1 A CB 0.000 18.994 19.000 -0.011 0.000 0.831 2 D N -0.981 119.416 120.400 -0.006 0.000 2.529 2 D HA 0.475 5.115 4.640 -0.000 0.000 0.273 2 D C 0.990 177.294 176.300 0.007 0.000 1.197 2 D CA -0.287 53.714 54.000 0.000 0.000 1.070 2 D CB 0.492 41.295 40.800 0.005 0.000 1.134 2 D HN 0.533 nan 8.370 nan 0.000 0.590 3 L N 0.050 121.287 121.223 0.024 0.000 2.023 3 L HA -0.021 4.319 4.340 -0.000 0.000 0.205 3 L C 2.275 179.181 176.870 0.060 0.000 1.073 3 L CA 1.757 56.628 54.840 0.052 0.000 0.745 3 L CB -0.846 41.266 42.059 0.087 0.000 0.900 3 L HN 0.509 nan 8.230 nan 0.000 0.435 4 E N -0.477 119.752 120.200 0.049 0.000 2.070 4 E HA -0.252 4.098 4.350 -0.000 0.000 0.197 4 E C 1.767 178.390 176.600 0.039 0.000 1.004 4 E CA 1.514 57.941 56.400 0.045 0.000 0.805 4 E CB -0.174 29.544 29.700 0.029 0.000 0.744 4 E HN 0.561 nan 8.360 nan 0.000 0.451 5 D N 0.331 120.746 120.400 0.026 0.000 2.144 5 D HA -0.120 4.520 4.640 -0.000 0.000 0.199 5 D C 1.650 177.963 176.300 0.022 0.000 0.984 5 D CA 0.664 54.676 54.000 0.020 0.000 0.834 5 D CB -0.337 40.469 40.800 0.010 0.000 0.955 5 D HN 0.094 nan 8.370 nan 0.000 0.465 6 N N 0.396 119.108 118.700 0.019 0.000 2.069 6 N HA -0.105 4.635 4.740 -0.000 0.000 0.191 6 N C 1.805 177.345 175.510 0.049 0.000 1.031 6 N CA 0.831 53.889 53.050 0.014 0.000 0.852 6 N CB -0.223 38.252 38.487 -0.019 0.000 1.018 6 N HN 0.190 nan 8.380 nan 0.000 0.423 7 M N 0.745 120.394 119.600 0.081 0.000 2.254 7 M HA -0.030 4.450 4.480 -0.000 0.000 0.265 7 M C 1.957 178.309 176.300 0.086 0.000 1.066 7 M CA 0.847 56.218 55.300 0.119 0.000 1.123 7 M CB -0.919 31.773 32.600 0.152 0.000 1.388 7 M HN 0.225 nan 8.290 nan 0.000 0.425 8 E N 0.259 120.494 120.200 0.059 0.000 2.021 8 E HA -0.185 4.165 4.350 -0.000 0.000 0.200 8 E C 1.778 178.402 176.600 0.040 0.000 1.015 8 E CA 2.378 58.804 56.400 0.043 0.000 0.824 8 E CB 0.110 29.828 29.700 0.030 0.000 0.762 8 E HN 0.402 nan 8.360 nan 0.000 0.454 9 T N 1.704 116.278 114.554 0.033 0.000 2.592 9 T HA -0.257 4.093 4.350 -0.000 0.000 0.267 9 T C 1.899 176.620 174.700 0.035 0.000 1.060 9 T CA 1.661 63.777 62.100 0.027 0.000 1.167 9 T CB -0.528 68.350 68.868 0.017 0.000 0.863 9 T HN 0.149 nan 8.240 nan 0.000 0.431 10 L N 0.752 122.003 121.223 0.048 0.000 2.021 10 L HA -0.242 4.098 4.340 -0.000 0.000 0.215 10 L C 2.667 179.570 176.870 0.055 0.000 1.074 10 L CA 1.817 56.692 54.840 0.058 0.000 0.760 10 L CB -0.610 41.503 42.059 0.090 0.000 0.889 10 L HN 0.332 nan 8.230 nan 0.000 0.433 11 N N -0.292 118.446 118.700 0.063 0.000 2.106 11 N HA -0.191 4.549 4.740 -0.000 0.000 0.188 11 N C 1.489 177.023 175.510 0.039 0.000 1.029 11 N CA 1.506 54.590 53.050 0.058 0.000 0.848 11 N CB -0.013 38.512 38.487 0.064 0.000 1.007 11 N HN 0.179 nan 8.380 nan 0.000 0.423 12 D N 0.116 120.536 120.400 0.034 0.000 2.092 12 D HA -0.147 4.493 4.640 -0.000 0.000 0.193 12 D C 1.463 177.776 176.300 0.021 0.000 0.994 12 D CA 0.932 54.947 54.000 0.025 0.000 0.828 12 D CB -0.542 40.270 40.800 0.021 0.000 0.963 12 D HN 0.365 nan 8.370 nan 0.000 0.450 13 N N 0.340 119.053 118.700 0.022 0.000 2.244 13 N HA -0.104 4.636 4.740 -0.000 0.000 0.183 13 N C 1.955 177.476 175.510 0.017 0.000 1.016 13 N CA 0.152 53.213 53.050 0.018 0.000 0.866 13 N CB -0.105 38.392 38.487 0.017 0.000 0.980 13 N HN 0.119 nan 8.380 nan 0.000 0.430 14 L N 1.887 123.123 121.223 0.022 0.000 2.079 14 L HA -0.139 4.201 4.340 -0.000 0.000 0.210 14 L C 2.151 179.031 176.870 0.017 0.000 1.081 14 L CA 1.696 56.547 54.840 0.020 0.000 0.752 14 L CB -0.237 41.836 42.059 0.025 0.000 0.896 14 L HN -0.066 nan 8.230 nan 0.000 0.433 15 K N -1.487 118.924 120.400 0.018 0.000 2.025 15 K HA -0.094 4.226 4.320 -0.000 0.000 0.207 15 K C 1.949 178.556 176.600 0.012 0.000 1.049 15 K CA 1.414 57.711 56.287 0.015 0.000 0.933 15 K CB -0.249 32.261 32.500 0.016 0.000 0.714 15 K HN 0.165 nan 8.250 nan 0.000 0.438 16 V N 1.463 121.384 119.914 0.012 0.000 2.278 16 V HA -0.320 3.800 4.120 -0.000 0.000 0.251 16 V C 2.075 178.174 176.094 0.008 0.000 1.062 16 V CA 2.001 64.307 62.300 0.009 0.000 1.038 16 V CB -0.431 31.398 31.823 0.009 0.000 0.646 16 V HN 0.304 nan 8.190 nan 0.000 0.447 17 I N -0.558 120.017 120.570 0.009 0.000 2.252 17 I HA -0.237 3.933 4.170 -0.000 0.000 0.245 17 I C 2.472 178.593 176.117 0.006 0.000 1.102 17 I CA 1.499 62.803 61.300 0.007 0.000 1.385 17 I CB -0.400 37.604 38.000 0.007 0.000 1.064 17 I HN 0.303 nan 8.210 nan 0.000 0.414 18 E N 0.626 120.830 120.200 0.007 0.000 2.171 18 E HA -0.263 4.087 4.350 -0.000 0.000 0.197 18 E C 1.659 178.262 176.600 0.006 0.000 0.997 18 E CA 1.248 57.652 56.400 0.006 0.000 0.810 18 E CB 0.107 29.812 29.700 0.008 0.000 0.738 18 E HN 0.134 nan 8.360 nan 0.000 0.467 19 K N -0.596 119.807 120.400 0.006 0.000 2.358 19 K HA 0.270 4.590 4.320 -0.000 0.000 0.197 19 K C -0.571 176.032 176.600 0.005 0.000 1.025 19 K CA 0.066 56.356 56.287 0.005 0.000 1.104 19 K CB 0.904 33.408 32.500 0.006 0.000 0.855 19 K HN 0.060 nan 8.250 nan 0.000 0.531 20 A N 0.740 123.562 122.820 0.004 0.000 2.388 20 A HA 0.134 4.454 4.320 -0.000 0.000 0.257 20 A C 0.232 177.817 177.584 0.003 0.000 1.095 20 A CA -0.118 51.921 52.037 0.004 0.000 0.791 20 A CB 0.289 19.291 19.000 0.004 0.000 1.029 20 A HN 0.225 nan 8.150 nan 0.000 0.489 21 D N 0.264 120.665 120.400 0.003 0.000 2.277 21 D HA 0.019 4.659 4.640 -0.000 0.000 0.209 21 D C 0.139 176.440 176.300 0.002 0.000 0.970 21 D CA 1.153 55.155 54.000 0.002 0.000 0.874 21 D CB 0.231 41.033 40.800 0.002 0.000 0.982 21 D HN 0.802 nan 8.370 nan 0.000 0.504 22 N N -1.274 117.427 118.700 0.002 0.000 2.902 22 N HA 0.407 5.147 4.740 -0.000 0.000 0.268 22 N C 0.187 175.698 175.510 0.002 0.000 1.450 22 N CA -0.532 52.519 53.050 0.002 0.000 0.819 22 N CB 1.064 39.552 38.487 0.002 0.000 1.540 22 N HN -0.218 nan 8.380 nan 0.000 0.545 23 A N -0.508 122.313 122.820 0.001 0.000 1.970 23 A HA 0.295 4.615 4.320 -0.000 0.000 0.216 23 A C 2.037 179.622 177.584 0.002 0.000 1.170 23 A CA 1.453 53.491 52.037 0.001 0.000 0.645 23 A CB -1.405 17.596 19.000 0.001 0.000 0.816 23 A HN 0.828 nan 8.150 nan 0.000 0.447 24 A N -0.479 122.342 122.820 0.001 0.000 1.908 24 A HA -0.248 4.072 4.320 -0.000 0.000 0.218 24 A C 2.111 179.696 177.584 0.002 0.000 1.181 24 A CA 1.837 53.875 52.037 0.001 0.000 0.627 24 A CB -0.611 18.390 19.000 0.001 0.000 0.818 24 A HN 0.596 nan 8.150 nan 0.000 0.445 25 Q N -0.765 119.036 119.800 0.002 0.000 2.096 25 Q HA -0.143 4.197 4.340 -0.000 0.000 0.204 25 Q C 2.116 178.118 176.000 0.003 0.000 0.982 25 Q CA 1.960 57.765 55.803 0.003 0.000 0.850 25 Q CB -0.254 28.486 28.738 0.003 0.000 0.901 25 Q HN 0.503 nan 8.270 nan 0.000 0.422 26 V N 0.466 120.382 119.914 0.003 0.000 2.346 26 V HA -0.212 3.907 4.120 -0.000 0.000 0.244 26 V C 2.173 178.269 176.094 0.003 0.000 1.037 26 V CA 1.483 63.785 62.300 0.003 0.000 1.029 26 V CB -0.476 31.349 31.823 0.003 0.000 0.663 26 V HN 0.302 nan 8.190 nan 0.000 0.454 27 K N -0.035 120.366 120.400 0.002 0.000 2.059 27 K HA -0.323 3.997 4.320 -0.000 0.000 0.212 27 K C 1.903 178.504 176.600 0.002 0.000 1.050 27 K CA 2.522 58.810 56.287 0.002 0.000 0.927 27 K CB -0.319 32.182 32.500 0.001 0.000 0.714 27 K HN 0.525 nan 8.250 nan 0.000 0.447 28 D N -0.601 119.800 120.400 0.002 0.000 2.078 28 D HA -0.137 4.503 4.640 -0.000 0.000 0.193 28 D C 1.726 178.029 176.300 0.003 0.000 0.990 28 D CA 1.849 55.850 54.000 0.003 0.000 0.827 28 D CB -0.115 40.686 40.800 0.003 0.000 0.975 28 D HN 0.304 nan 8.370 nan 0.000 0.451 29 A N 0.408 123.231 122.820 0.005 0.000 1.859 29 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 29 A C 2.457 180.045 177.584 0.007 0.000 1.198 29 A CA 1.680 53.721 52.037 0.007 0.000 0.629 29 A CB -1.227 17.778 19.000 0.008 0.000 0.830 29 A HN 0.390 nan 8.150 nan 0.000 0.446 30 L N -0.866 120.361 121.223 0.006 0.000 2.051 30 L HA -0.252 4.087 4.340 -0.000 0.000 0.214 30 L C 2.834 179.707 176.870 0.005 0.000 1.076 30 L CA 1.999 56.842 54.840 0.006 0.000 0.758 30 L CB -0.994 41.067 42.059 0.005 0.000 0.890 30 L HN 0.428 nan 8.230 nan 0.000 0.433 31 T N -0.738 113.817 114.554 0.003 0.000 2.737 31 T HA -0.170 4.180 4.350 -0.000 0.000 0.265 31 T C 1.923 176.623 174.700 0.000 0.000 1.038 31 T CA 1.104 63.205 62.100 0.001 0.000 1.144 31 T CB -0.038 68.830 68.868 0.000 0.000 0.866 31 T HN 0.271 nan 8.240 nan 0.000 0.434 32 K N 0.695 121.096 120.400 0.002 0.000 2.020 32 K HA -0.088 4.232 4.320 -0.000 0.000 0.212 32 K C 2.418 179.019 176.600 0.002 0.000 1.050 32 K CA 1.470 57.758 56.287 0.001 0.000 0.929 32 K CB -0.350 32.152 32.500 0.004 0.000 0.714 32 K HN 0.365 nan 8.250 nan 0.000 0.443 33 M N 0.084 119.688 119.600 0.007 0.000 2.065 33 M HA -0.228 4.252 4.480 -0.000 0.000 0.259 33 M C 2.434 178.739 176.300 0.008 0.000 1.069 33 M CA 1.611 56.919 55.300 0.013 0.000 1.110 33 M CB -0.416 32.195 32.600 0.019 0.000 1.328 33 M HN 0.131 nan 8.290 nan 0.000 0.405 34 R N 0.383 120.886 120.500 0.005 0.000 2.113 34 R HA -0.219 4.120 4.340 -0.000 0.000 0.244 34 R C 2.139 178.430 176.300 -0.014 0.000 1.142 34 R CA 2.039 58.140 56.100 0.001 0.000 0.953 34 R CB -0.362 29.938 30.300 0.000 0.000 0.860 34 R HN 0.423 nan 8.270 nan 0.000 0.438 35 A N 0.368 123.178 122.820 -0.016 0.000 1.877 35 A HA -0.116 4.204 4.320 -0.000 0.000 0.216 35 A C 2.364 179.921 177.584 -0.045 0.000 1.186 35 A CA 1.781 53.802 52.037 -0.027 0.000 0.620 35 A CB -0.882 18.107 19.000 -0.019 0.000 0.822 35 A HN 0.561 nan 8.150 nan 0.000 0.443 36 A N -0.147 122.649 122.820 -0.039 0.000 1.902 36 A HA 0.158 4.478 4.320 -0.000 0.000 0.217 36 A C 2.537 180.048 177.584 -0.121 0.000 1.181 36 A CA 2.192 54.193 52.037 -0.059 0.000 0.623 36 A CB -1.169 17.817 19.000 -0.023 0.000 0.818 36 A HN 1.159 nan 8.150 nan 0.000 0.443 37 A N -0.275 122.497 122.820 -0.081 0.000 1.903 37 A HA -0.190 4.130 4.320 -0.000 0.000 0.219 37 A C 2.210 179.635 177.584 -0.265 0.000 1.191 37 A CA 1.879 53.849 52.037 -0.112 0.000 0.638 37 A CB -0.704 18.318 19.000 0.037 0.000 0.823 37 A HN 0.492 nan 8.150 nan 0.000 0.451 38 L N -1.278 119.856 121.223 -0.148 0.000 2.109 38 L HA -0.141 4.199 4.340 -0.000 0.000 0.207 38 L C 2.361 179.128 176.870 -0.171 0.000 1.086 38 L CA 1.574 56.334 54.840 -0.133 0.000 0.760 38 L CB -0.439 41.580 42.059 -0.067 0.000 0.910 38 L HN 0.438 nan 8.230 nan 0.000 0.437 39 D N -0.073 120.232 120.400 -0.158 0.000 2.097 39 D HA -0.195 4.445 4.640 -0.000 0.000 0.195 39 D C 2.167 178.348 176.300 -0.198 0.000 0.989 39 D CA 1.387 55.306 54.000 -0.134 0.000 0.827 39 D CB 0.109 40.852 40.800 -0.095 0.000 0.966 39 D HN 0.258 nan 8.370 nan 0.000 0.456 40 A N 0.008 122.622 122.820 -0.343 0.000 2.015 40 A HA -0.180 4.140 4.320 -0.000 0.000 0.219 40 A C 2.074 179.276 177.584 -0.638 0.000 1.163 40 A CA 1.341 53.087 52.037 -0.485 0.000 0.646 40 A CB -0.697 17.875 19.000 -0.712 0.000 0.806 40 A HN 0.366 nan 8.150 nan 0.000 0.448 41 Q N 0.173 119.565 119.800 -0.681 0.000 2.368 41 Q HA -0.187 4.153 4.340 -0.000 0.000 0.210 41 Q C 1.537 177.502 176.000 -0.057 0.000 0.982 41 Q CA 1.698 57.277 55.803 -0.374 0.000 0.884 41 Q CB -0.042 28.596 28.738 -0.168 0.000 0.933 41 Q HN 0.841 nan 8.270 nan 0.000 0.460 42 K N -2.005 118.362 120.400 -0.055 0.000 2.373 42 K HA 0.370 4.690 4.320 -0.000 0.000 0.200 42 K C 0.269 176.896 176.600 0.046 0.000 1.054 42 K CA 0.222 56.521 56.287 0.019 0.000 1.065 42 K CB 0.545 33.040 32.500 -0.008 0.000 0.886 42 K HN -0.003 nan 8.250 nan 0.000 0.546 43 A N 1.748 124.602 122.820 0.057 0.000 2.406 43 A HA 0.260 4.580 4.320 -0.000 0.000 0.243 43 A C -0.288 177.353 177.584 0.095 0.000 1.082 43 A CA 0.116 52.196 52.037 0.072 0.000 0.786 43 A CB 0.201 19.242 19.000 0.069 0.000 1.029 43 A HN 0.238 nan 8.150 nan 0.000 0.495 44 T N 4.422 118.965 114.554 -0.018 0.000 2.801 44 T HA 0.494 4.844 4.350 -0.000 0.000 0.306 44 T C -2.413 172.163 174.700 -0.207 0.000 1.020 44 T CA -0.757 61.256 62.100 -0.144 0.000 0.948 44 T CB 0.830 69.636 68.868 -0.102 0.000 0.962 44 T HN 0.617 nan 8.240 nan 0.000 0.465 45 P HA 0.129 nan 4.420 nan 0.000 0.268 45 P C -2.133 175.058 177.300 -0.182 0.000 1.208 45 P CA -1.189 61.726 63.100 -0.308 0.000 0.777 45 P CB 0.430 31.785 31.700 -0.575 0.000 0.875 46 P HA -0.211 nan 4.420 nan 0.000 0.214 46 P C 1.420 178.688 177.300 -0.054 0.000 1.172 46 P CA 2.097 65.167 63.100 -0.050 0.000 0.925 46 P CB -0.195 31.495 31.700 -0.017 0.000 0.793 47 K N -0.980 119.399 120.400 -0.035 0.000 2.360 47 K HA -0.060 4.260 4.320 -0.000 0.000 0.201 47 K C 1.554 178.141 176.600 -0.022 0.000 1.046 47 K CA 0.891 57.178 56.287 0.001 0.000 0.940 47 K CB -0.366 32.174 32.500 0.068 0.000 0.748 47 K HN 0.280 nan 8.250 nan 0.000 0.465 48 L N -0.188 120.973 121.223 -0.102 0.000 2.728 48 L HA 0.097 4.437 4.340 -0.000 0.000 0.238 48 L C 1.627 178.430 176.870 -0.111 0.000 1.143 48 L CA 0.030 54.792 54.840 -0.130 0.000 0.937 48 L CB 0.139 42.030 42.059 -0.280 0.000 1.225 48 L HN 0.124 nan 8.230 nan 0.000 0.507 49 E N 1.105 121.253 120.200 -0.087 0.000 2.204 49 E HA -0.233 4.117 4.350 -0.000 0.000 0.195 49 E C 1.234 177.806 176.600 -0.047 0.000 0.990 49 E CA 1.522 57.881 56.400 -0.069 0.000 0.821 49 E CB 0.279 29.948 29.700 -0.052 0.000 0.750 49 E HN 0.527 nan 8.360 nan 0.000 0.477 50 D N -0.195 120.184 120.400 -0.036 0.000 2.339 50 D HA -0.038 4.602 4.640 -0.000 0.000 0.217 50 D C -0.011 176.276 176.300 -0.022 0.000 1.050 50 D CA 0.210 54.196 54.000 -0.023 0.000 0.856 50 D CB 0.136 40.927 40.800 -0.014 0.000 0.922 50 D HN -0.070 nan 8.370 nan 0.000 0.518 51 K N 0.961 121.342 120.400 -0.032 0.000 2.123 51 K HA 0.298 4.618 4.320 -0.000 0.000 0.259 51 K C 0.341 176.924 176.600 -0.028 0.000 0.960 51 K CA -0.557 55.714 56.287 -0.026 0.000 0.872 51 K CB 1.915 34.398 32.500 -0.029 0.000 1.079 51 K HN 0.100 nan 8.250 nan 0.000 0.440 52 S N 1.283 116.973 115.700 -0.017 0.000 2.576 52 S HA 0.152 4.622 4.470 -0.000 0.000 0.276 52 S C -1.793 172.799 174.600 -0.014 0.000 1.339 52 S CA -0.939 57.253 58.200 -0.013 0.000 1.039 52 S CB 0.885 64.081 63.200 -0.006 0.000 0.902 52 S HN 0.275 nan 8.310 nan 0.000 0.516 53 P HA -0.071 nan 4.420 nan 0.000 0.222 53 P C 0.585 177.888 177.300 0.004 0.000 1.142 53 P CA 0.976 64.073 63.100 -0.004 0.000 0.788 53 P CB 0.011 31.712 31.700 0.001 0.000 0.767 54 D N -1.019 119.383 120.400 0.003 0.000 2.277 54 D HA -0.036 4.604 4.640 -0.000 0.000 0.208 54 D C 0.621 176.927 176.300 0.011 0.000 0.962 54 D CA 0.495 54.500 54.000 0.008 0.000 0.865 54 D CB -0.234 40.570 40.800 0.007 0.000 0.939 54 D HN 0.211 nan 8.370 nan 0.000 0.510 55 S N 0.156 115.861 115.700 0.007 0.000 2.593 55 S HA 0.156 4.625 4.470 -0.000 0.000 0.269 55 S C -1.676 172.937 174.600 0.022 0.000 1.334 55 S CA -1.150 57.057 58.200 0.012 0.000 1.015 55 S CB 1.306 64.510 63.200 0.006 0.000 0.912 55 S HN -0.153 nan 8.310 nan 0.000 0.541 56 P HA -0.210 nan 4.420 nan 0.000 0.219 56 P C 1.116 178.454 177.300 0.064 0.000 1.158 56 P CA 1.679 64.808 63.100 0.049 0.000 0.895 56 P CB -0.000 31.732 31.700 0.054 0.000 0.792 57 E N -1.988 118.247 120.200 0.058 0.000 2.072 57 E HA -0.087 4.263 4.350 -0.000 0.000 0.190 57 E C 2.073 178.621 176.600 -0.087 0.000 0.982 57 E CA 1.083 57.517 56.400 0.058 0.000 0.803 57 E CB -0.566 29.177 29.700 0.072 0.000 0.755 57 E HN 0.118 nan 8.360 nan 0.000 0.453 58 M N -0.172 119.392 119.600 -0.060 0.000 2.200 58 M HA -0.113 4.367 4.480 -0.000 0.000 0.265 58 M C 2.214 178.542 176.300 0.047 0.000 1.066 58 M CA 0.915 56.185 55.300 -0.051 0.000 1.127 58 M CB -0.720 31.858 32.600 -0.037 0.000 1.379 58 M HN 0.295 nan 8.290 nan 0.000 0.420 59 C N 0.379 119.704 119.300 0.042 0.000 2.432 59 C HA -0.181 4.279 4.460 -0.000 0.000 0.277 59 C C 2.411 177.441 174.990 0.067 0.000 1.249 59 C CA 1.240 60.292 59.018 0.057 0.000 1.725 59 C CB -1.108 26.657 27.740 0.043 0.000 2.028 59 C HN 0.568 nan 8.230 nan 0.000 0.477 60 D N -0.164 120.281 120.400 0.075 0.000 2.106 60 D HA -0.200 4.440 4.640 -0.000 0.000 0.191 60 D C 1.843 178.200 176.300 0.095 0.000 0.997 60 D CA 1.366 55.429 54.000 0.106 0.000 0.834 60 D CB -0.337 40.585 40.800 0.203 0.000 0.956 60 D HN 0.412 nan 8.370 nan 0.000 0.448 61 F N 1.129 120.985 119.950 -0.157 0.000 2.043 61 F HA -0.292 4.235 4.527 -0.000 0.000 0.297 61 F C 2.213 178.006 175.800 -0.011 0.000 1.118 61 F CA 2.384 60.269 58.000 -0.191 0.000 1.202 61 F CB -0.885 37.921 39.000 -0.323 0.000 0.965 61 F HN 0.044 nan 8.300 nan 0.000 0.482 62 A N 0.054 122.939 122.820 0.109 0.000 1.933 62 A HA -0.049 4.271 4.320 -0.000 0.000 0.218 62 A C 2.379 179.976 177.584 0.021 0.000 1.175 62 A CA 1.854 53.945 52.037 0.089 0.000 0.628 62 A CB -1.590 17.488 19.000 0.131 0.000 0.814 62 A HN 0.586 nan 8.150 nan 0.000 0.444 63 A N -0.332 122.486 122.820 -0.004 0.000 1.902 63 A HA 0.120 4.440 4.320 -0.000 0.000 0.217 63 A C 2.461 179.990 177.584 -0.092 0.000 1.181 63 A CA 1.942 53.966 52.037 -0.022 0.000 0.623 63 A CB -1.538 17.460 19.000 -0.002 0.000 0.818 63 A HN 0.822 nan 8.150 nan 0.000 0.443 64 G N -0.607 108.076 108.800 -0.195 0.000 2.649 64 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.220 64 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.220 64 G C 1.369 176.028 174.900 -0.402 0.000 1.189 64 G CA 1.448 46.322 45.100 -0.377 0.000 0.777 64 G HN 0.509 nan 8.290 nan 0.000 0.602 65 F N 1.578 121.405 119.950 -0.205 0.000 2.325 65 F HA 0.208 4.735 4.527 0.000 0.000 0.299 65 F C 3.000 178.738 175.800 -0.104 0.000 1.090 65 F CA 0.480 58.378 58.000 -0.169 0.000 1.392 65 F CB -0.067 38.807 39.000 -0.210 0.000 1.053 65 F HN 0.262 nan 8.300 nan 0.000 0.521 66 A N 0.815 123.672 122.820 0.061 0.000 1.865 66 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 66 A C 2.162 179.747 177.584 0.001 0.000 1.191 66 A CA 1.728 53.782 52.037 0.028 0.000 0.623 66 A CB -1.083 17.926 19.000 0.014 0.000 0.826 66 A HN 0.345 nan 8.150 nan 0.000 0.444 67 I N -0.877 119.675 120.570 -0.030 0.000 2.208 67 I HA -0.266 3.904 4.170 -0.000 0.000 0.245 67 I C 2.437 178.533 176.117 -0.035 0.000 1.097 67 I CA 1.422 62.698 61.300 -0.040 0.000 1.363 67 I CB -0.234 37.727 38.000 -0.064 0.000 1.051 67 I HN 0.429 nan 8.210 nan 0.000 0.413 68 L N 0.077 121.274 121.223 -0.043 0.000 2.017 68 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 68 L C 2.422 179.301 176.870 0.014 0.000 1.073 68 L CA 1.736 56.563 54.840 -0.023 0.000 0.745 68 L CB -0.462 41.592 42.059 -0.007 0.000 0.894 68 L HN -0.013 nan 8.230 nan 0.000 0.432 69 V N 0.285 120.221 119.914 0.037 0.000 2.255 69 V HA -0.267 3.853 4.120 -0.000 0.000 0.247 69 V C 2.666 178.767 176.094 0.011 0.000 1.051 69 V CA 1.911 64.228 62.300 0.029 0.000 1.018 69 V CB -1.769 30.073 31.823 0.032 0.000 0.641 69 V HN 0.652 nan 8.190 nan 0.000 0.445 70 G N -0.984 107.819 108.800 0.005 0.000 2.505 70 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.220 70 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.220 70 G C 1.490 176.388 174.900 -0.003 0.000 1.145 70 G CA 1.186 46.285 45.100 -0.001 0.000 0.761 70 G HN 0.589 nan 8.290 nan 0.000 0.571 71 Q N -0.250 119.546 119.800 -0.006 0.000 2.049 71 Q HA 0.063 4.403 4.340 -0.000 0.000 0.198 71 Q C 2.742 178.740 176.000 -0.003 0.000 0.971 71 Q CA 0.793 56.592 55.803 -0.008 0.000 0.833 71 Q CB -0.186 28.543 28.738 -0.015 0.000 0.896 71 Q HN 0.534 nan 8.270 nan 0.000 0.434 72 I N 1.700 122.271 120.570 0.001 0.000 2.113 72 I HA -0.347 3.823 4.170 -0.000 0.000 0.242 72 I C 1.754 177.872 176.117 0.002 0.000 1.064 72 I CA 1.365 62.668 61.300 0.004 0.000 1.320 72 I CB -0.553 37.453 38.000 0.010 0.000 1.028 72 I HN 0.191 nan 8.210 nan 0.000 0.406 73 D N 0.894 121.295 120.400 0.002 0.000 2.123 73 D HA -0.189 4.451 4.640 -0.000 0.000 0.196 73 D C 1.790 178.090 176.300 -0.000 0.000 0.992 73 D CA 1.396 55.397 54.000 0.001 0.000 0.833 73 D CB -0.463 40.338 40.800 0.001 0.000 0.954 73 D HN 0.335 nan 8.370 nan 0.000 0.455 74 D N 0.164 120.563 120.400 -0.001 0.000 2.149 74 D HA -0.102 4.538 4.640 -0.000 0.000 0.198 74 D C 1.939 178.238 176.300 -0.002 0.000 0.990 74 D CA 1.212 55.210 54.000 -0.002 0.000 0.839 74 D CB -0.185 40.613 40.800 -0.004 0.000 0.948 74 D HN 0.179 nan 8.370 nan 0.000 0.460 75 A N 0.393 123.212 122.820 -0.001 0.000 1.898 75 A HA -0.018 4.302 4.320 -0.000 0.000 0.214 75 A C 2.335 179.919 177.584 0.000 0.000 1.183 75 A CA 0.394 52.430 52.037 -0.001 0.000 0.622 75 A CB -0.660 18.340 19.000 -0.000 0.000 0.824 75 A HN 0.168 nan 8.150 nan 0.000 0.444 76 L N -0.362 120.861 121.223 0.001 0.000 2.013 76 L HA -0.278 4.062 4.340 -0.000 0.000 0.212 76 L C 2.692 179.562 176.870 0.000 0.000 1.073 76 L CA 2.317 57.158 54.840 0.001 0.000 0.753 76 L CB -0.417 41.642 42.059 0.001 0.000 0.890 76 L HN 0.530 nan 8.230 nan 0.000 0.432 77 K N 0.140 120.540 120.400 -0.000 0.000 2.103 77 K HA -0.205 4.115 4.320 -0.000 0.000 0.207 77 K C 2.085 178.685 176.600 -0.001 0.000 1.048 77 K CA 1.304 57.591 56.287 -0.001 0.000 0.930 77 K CB -0.045 32.454 32.500 -0.001 0.000 0.716 77 K HN 0.256 nan 8.250 nan 0.000 0.444 78 L N -0.016 121.207 121.223 -0.001 0.000 2.072 78 L HA -0.086 4.254 4.340 -0.000 0.000 0.205 78 L C 2.558 179.428 176.870 -0.000 0.000 1.079 78 L CA 1.114 55.953 54.840 -0.001 0.000 0.752 78 L CB -0.508 41.550 42.059 -0.001 0.000 0.906 78 L HN 0.304 nan 8.230 nan 0.000 0.436 79 A N -0.273 122.547 122.820 0.000 0.000 2.015 79 A HA -0.185 4.135 4.320 -0.000 0.000 0.219 79 A C 2.017 179.601 177.584 0.000 0.000 1.163 79 A CA 1.409 53.446 52.037 0.000 0.000 0.646 79 A CB -0.507 18.493 19.000 0.001 0.000 0.806 79 A HN 0.439 nan 8.150 nan 0.000 0.448 80 N N 0.133 118.833 118.700 0.000 0.000 2.188 80 N HA -0.118 4.622 4.740 -0.000 0.000 0.184 80 N C 1.118 176.628 175.510 -0.000 0.000 1.018 80 N CA 1.327 54.377 53.050 0.000 0.000 0.858 80 N CB -0.222 38.265 38.487 -0.000 0.000 0.989 80 N HN 0.651 nan 8.380 nan 0.000 0.426 81 E N 0.010 120.210 120.200 -0.000 0.000 2.526 81 E HA 0.060 4.410 4.350 -0.000 0.000 0.198 81 E C 0.896 177.496 176.600 -0.000 0.000 1.091 81 E CA 0.209 56.609 56.400 -0.000 0.000 0.880 81 E CB -0.046 29.653 29.700 -0.000 0.000 0.873 81 E HN 0.387 nan 8.360 nan 0.000 0.527 82 G N 2.235 111.035 108.800 0.000 0.000 2.179 82 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.260 82 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.260 82 G C 0.319 175.219 174.900 0.000 0.000 0.977 82 G CA 0.078 45.178 45.100 0.000 0.000 0.641 82 G HN 0.237 nan 8.290 nan 0.000 0.533 83 K N 1.113 121.513 120.400 0.000 0.000 2.480 83 K HA 0.425 4.745 4.320 -0.000 0.000 0.241 83 K C 1.822 178.422 176.600 0.000 0.000 1.261 83 K CA -0.137 56.150 56.287 -0.000 0.000 1.193 83 K CB 0.673 33.173 32.500 -0.000 0.000 1.598 83 K HN 0.163 nan 8.250 nan 0.000 0.278 84 V N 1.436 121.350 119.914 0.000 0.000 2.317 84 V HA -0.349 3.771 4.120 -0.000 0.000 0.251 84 V C 2.310 178.404 176.094 0.001 0.000 1.065 84 V CA 1.871 64.172 62.300 0.001 0.000 1.049 84 V CB -0.307 31.517 31.823 0.001 0.000 0.651 84 V HN 0.598 nan 8.190 nan 0.000 0.450 85 K N -0.466 119.934 120.400 0.000 0.000 2.007 85 K HA -0.153 4.167 4.320 -0.000 0.000 0.206 85 K C 2.166 178.766 176.600 -0.000 0.000 1.047 85 K CA 1.595 57.883 56.287 0.000 0.000 0.937 85 K CB -0.204 32.297 32.500 0.000 0.000 0.718 85 K HN 0.573 nan 8.250 nan 0.000 0.438 86 E N 0.292 120.492 120.200 -0.001 0.000 2.219 86 E HA -0.212 4.138 4.350 -0.000 0.000 0.198 86 E C 1.840 178.439 176.600 -0.001 0.000 0.998 86 E CA 1.066 57.466 56.400 -0.001 0.000 0.818 86 E CB -0.084 29.615 29.700 -0.001 0.000 0.741 86 E HN 0.316 nan 8.360 nan 0.000 0.477 87 A N 1.242 124.061 122.820 -0.000 0.000 1.898 87 A HA -0.186 4.134 4.320 -0.000 0.000 0.214 87 A C 2.051 179.635 177.584 0.000 0.000 1.183 87 A CA 0.979 53.015 52.037 -0.000 0.000 0.622 87 A CB -0.245 18.756 19.000 0.000 0.000 0.824 87 A HN 0.142 nan 8.150 nan 0.000 0.444 88 Q N -0.337 119.464 119.800 0.001 0.000 2.124 88 Q HA -0.072 4.268 4.340 -0.000 0.000 0.202 88 Q C 2.344 178.344 176.000 0.000 0.000 0.977 88 Q CA 1.251 57.054 55.803 0.001 0.000 0.850 88 Q CB -0.418 28.321 28.738 0.002 0.000 0.901 88 Q HN 0.666 nan 8.270 nan 0.000 0.429 89 A N 1.255 124.075 122.820 -0.001 0.000 1.940 89 A HA -0.159 4.161 4.320 -0.000 0.000 0.219 89 A C 2.283 179.865 177.584 -0.003 0.000 1.176 89 A CA 1.696 53.731 52.037 -0.002 0.000 0.631 89 A CB -0.715 18.284 19.000 -0.002 0.000 0.814 89 A HN 0.403 nan 8.150 nan 0.000 0.446 90 A N -0.530 122.288 122.820 -0.003 0.000 1.968 90 A HA 0.311 4.631 4.320 -0.000 0.000 0.217 90 A C 2.431 180.012 177.584 -0.005 0.000 1.169 90 A CA 1.629 53.663 52.037 -0.005 0.000 0.638 90 A CB -0.786 18.212 19.000 -0.004 0.000 0.812 90 A HN 0.941 nan 8.150 nan 0.000 0.446 91 A N -0.336 122.482 122.820 -0.003 0.000 1.873 91 A HA -0.134 4.186 4.320 -0.000 0.000 0.215 91 A C 1.922 179.505 177.584 -0.003 0.000 1.186 91 A CA 1.625 53.661 52.037 -0.002 0.000 0.616 91 A CB -0.497 18.504 19.000 0.002 0.000 0.823 91 A HN 0.379 nan 8.150 nan 0.000 0.442 92 E N -0.023 120.175 120.200 -0.002 0.000 2.136 92 E HA -0.238 4.112 4.350 -0.000 0.000 0.202 92 E C 2.156 178.751 176.600 -0.008 0.000 1.019 92 E CA 1.483 57.881 56.400 -0.003 0.000 0.819 92 E CB -0.281 29.417 29.700 -0.002 0.000 0.739 92 E HN 0.619 nan 8.360 nan 0.000 0.458 93 Q N -0.098 119.696 119.800 -0.011 0.000 2.172 93 Q HA -0.043 4.297 4.340 -0.000 0.000 0.200 93 Q C 2.583 178.569 176.000 -0.023 0.000 0.964 93 Q CA 0.322 56.116 55.803 -0.016 0.000 0.855 93 Q CB -0.233 28.497 28.738 -0.014 0.000 0.918 93 Q HN 0.383 nan 8.270 nan 0.000 0.444 94 L N 0.699 121.909 121.223 -0.022 0.000 2.054 94 L HA -0.319 4.021 4.340 -0.000 0.000 0.220 94 L C 2.382 179.226 176.870 -0.044 0.000 1.081 94 L CA 1.750 56.572 54.840 -0.031 0.000 0.780 94 L CB -0.656 41.392 42.059 -0.019 0.000 0.893 94 L HN 0.209 nan 8.230 nan 0.000 0.438 95 K N -0.768 119.614 120.400 -0.031 0.000 2.173 95 K HA -0.216 4.104 4.320 -0.000 0.000 0.207 95 K C 2.063 178.633 176.600 -0.051 0.000 1.046 95 K CA 2.013 58.280 56.287 -0.033 0.000 0.929 95 K CB -0.322 32.170 32.500 -0.013 0.000 0.720 95 K HN 0.294 nan 8.250 nan 0.000 0.453 96 T N 0.105 114.632 114.554 -0.046 0.000 2.684 96 T HA -0.141 4.209 4.350 -0.000 0.000 0.267 96 T C 1.752 176.403 174.700 -0.081 0.000 1.036 96 T CA 1.910 63.979 62.100 -0.052 0.000 1.148 96 T CB -0.256 68.588 68.868 -0.041 0.000 0.863 96 T HN 0.328 nan 8.240 nan 0.000 0.436 97 T N 1.129 115.625 114.554 -0.097 0.000 2.904 97 T HA -0.089 4.261 4.350 -0.000 0.000 0.267 97 T C 2.300 176.871 174.700 -0.214 0.000 1.059 97 T CA 1.154 63.172 62.100 -0.138 0.000 1.137 97 T CB -0.619 68.171 68.868 -0.130 0.000 0.879 97 T HN 0.507 nan 8.240 nan 0.000 0.467 98 C N 1.957 121.121 119.300 -0.227 0.000 2.413 98 C HA -0.109 4.351 4.460 -0.000 0.000 0.277 98 C C 2.614 177.329 174.990 -0.459 0.000 1.228 98 C CA 0.585 59.362 59.018 -0.403 0.000 1.731 98 C CB -1.555 26.017 27.740 -0.280 0.000 2.042 98 C HN 0.641 nan 8.230 nan 0.000 0.468 99 N N 1.381 119.962 118.700 -0.198 0.000 2.084 99 N HA -0.089 4.651 4.740 -0.000 0.000 0.190 99 N C 1.978 177.449 175.510 -0.065 0.000 1.030 99 N CA 1.246 54.254 53.050 -0.071 0.000 0.849 99 N CB -0.314 38.162 38.487 -0.019 0.000 1.012 99 N HN 0.519 nan 8.380 nan 0.000 0.423 100 A N 0.531 123.296 122.820 -0.091 0.000 1.958 100 A HA -0.266 4.053 4.320 -0.000 0.000 0.221 100 A C 2.528 180.065 177.584 -0.079 0.000 1.178 100 A CA 1.710 53.701 52.037 -0.078 0.000 0.642 100 A CB -1.231 17.720 19.000 -0.081 0.000 0.816 100 A HN 0.620 nan 8.150 nan 0.000 0.453 101 C N -1.469 117.770 119.300 -0.102 0.000 2.505 101 C HA 0.068 4.528 4.460 -0.000 0.000 0.279 101 C C 2.446 177.507 174.990 0.118 0.000 1.316 101 C CA 1.044 60.055 59.018 -0.012 0.000 1.720 101 C CB -1.490 26.181 27.740 -0.115 0.000 2.050 101 C HN 0.734 nan 8.230 nan 0.000 0.493 102 H N -0.150 118.936 119.070 0.026 0.000 2.353 102 H HA -0.173 4.383 4.556 0.000 0.000 0.298 102 H C 2.392 177.718 175.328 -0.004 0.000 1.103 102 H CA 1.719 57.792 56.048 0.043 0.000 1.293 102 H CB 0.051 29.832 29.762 0.032 0.000 1.372 102 H HN 0.447 nan 8.280 nan 0.000 0.501 103 Q N 1.149 120.998 119.800 0.081 0.000 2.045 103 Q HA -0.160 4.180 4.340 -0.000 0.000 0.206 103 Q C 2.138 178.078 176.000 -0.100 0.000 0.991 103 Q CA 1.514 57.309 55.803 -0.014 0.000 0.851 103 Q CB -0.238 28.474 28.738 -0.043 0.000 0.911 103 Q HN 0.513 nan 8.270 nan 0.000 0.418 104 K N -1.180 119.077 120.400 -0.239 0.000 2.062 104 K HA -0.094 4.226 4.320 -0.000 0.000 0.205 104 K C 1.499 177.789 176.600 -0.517 0.000 1.051 104 K CA 1.289 57.222 56.287 -0.589 0.000 0.941 104 K CB 0.076 31.863 32.500 -1.190 0.000 0.719 104 K HN 0.302 nan 8.250 nan 0.000 0.440 105 Y N -1.021 119.342 120.300 0.104 0.000 2.540 105 Y HA 0.204 4.754 4.550 -0.000 0.000 0.257 105 Y C 0.979 176.935 175.900 0.094 0.000 1.090 105 Y CA -0.832 57.328 58.100 0.100 0.000 1.242 105 Y CB 0.754 39.315 38.460 0.169 0.000 1.325 105 Y HN -0.131 nan 8.280 nan 0.000 0.544 106 R N 0.000 120.626 120.500 0.210 0.000 2.786 106 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 106 R CA 0.000 56.166 56.100 0.109 0.000 0.921 106 R CB 0.000 30.304 30.300 0.007 0.000 0.687 106 R HN 0.000 nan 8.270 nan 0.000 0.535